Calculated selected feature ds with rfe (default settings).

19 files changed, 8493 insertions, 8493 deletions

diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index 65b01bc..4d0cbde 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,536 +1,536 @@
-SMILES,LipinskiFailures,nAromBond,nAtomLC,MLogP,nAtom,ALogp2,nHBDon,nAtomLAC,ALogP,nRotB,nB,XLogP,nAtomP,naAromAtom,AMR
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,6.0,3.0,2.67000007629395,32.0,0.924097716808319,1.0,3.0,0.961300015449524,2.0,13.0,2.83299994468689,7.0,6.0,60.601001739502
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,11.0,0.0,2.55999994277954,18.0,3.7939248085022,0.0,0.0,1.94780004024506,0.0,11.0,3.22399997711182,10.0,10.0,49.1528015136719
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,12.0,6.0,2.33999991416931,29.0,16.7772159576416,1.0,2.0,4.09600019454956,3.0,21.0,3.36500000953674,6.0,12.0,94.7104034423828
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,0.0,9.0,2.23000001907349,26.0,0.602641701698303,0.0,8.0,-0.776300013065338,6.0,8.0,4.93900012969971,0.0,0.0,36.6795997619629
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,6.0,2.0,1.67999994754791,17.0,0.489020496606827,1.0,0.0,-0.699299991130829,2.0,12.0,1.37100005149841,12.0,6.0,11.7442998886108
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,6.0,2.0,2.23000001907349,29.0,0.00708964001387358,2.0,2.0,0.0842000022530556,2.0,18.0,2.11100006103516,8.0,6.0,64.2021026611328
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,6.0,3.0,2.33999991416931,20.0,2.80026745796204,1.0,3.0,1.67340004444122,2.0,10.0,1.98300004005432,7.0,6.0,46.2430000305176
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,6.0,3.0,2.11999988555908,22.0,0.0416568107903004,1.0,2.0,0.204099997878075,3.0,12.0,1.01199996471405,10.0,6.0,48.5723991394043
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,0.0,0.0,2.00999999046326,19.0,3.80523037910461,1.0,0.0,-1.95070004463196,0.0,7.0,1.3289999961853,0.0,0.0,20.5205001831055
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,6.0,2.0,2.00999999046326,14.0,1.91573286056519,0.0,0.0,1.38409996032715,1.0,9.0,1.00699996948242,8.0,6.0,40.7458000183105
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,12.0,2.0,2.55999994277954,24.0,9.5753116607666,0.0,0.0,3.09439992904663,3.0,15.0,2.39199995994568,6.0,12.0,76.1539993286133
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,6.0,0.0,2.00999999046326,14.0,0.0272250007838011,0.0,0.0,0.165000006556511,0.0,7.0,0.140000000596046,6.0,6.0,31.6683006286621
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,6.0,0.0,1.78999996185303,17.0,,1.0,0.0,,0.0,8.0,2.8989999294281,0.0,0.0,
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,6.0,4.0,2.11999988555908,20.0,0.133517161011696,1.0,2.0,0.365399986505508,3.0,10.0,0.558000028133392,7.0,6.0,43.8916015625
-InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,1.0,0.0,26.0,2.55999994277954,65.0,4.12374258041382,0.0,4.0,-2.03069996833801,21.0,25.0,2.78999996185303,5.0,0.0,93.4414978027344
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,6.0,2.0,2.11999988555908,22.0,0.000331240007653832,0.0,0.0,0.0182000007480383,3.0,12.0,0.910000026226044,10.0,6.0,49.3166007995605
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,8.0,1.01999998092651,8.0,11.4000768661499,0.0,2.0,3.37639999389648,1.0,7.0,3.88199996948242,0.0,0.0,41.8779983520508
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,0.0,10.0,1.46000003814697,18.0,1.5109326839447,1.0,4.0,1.22920000553131,2.0,9.0,2.16799998283386,0.0,0.0,26.5454998016357
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,6.0,3.0,3.0,40.0,16.0632629394531,1.0,0.0,4.00790023803711,2.0,16.0,4.46000003814697,7.0,6.0,72.6567001342773
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,6.0,0.0,1.89999997615814,14.0,0.076839841902256,2.0,0.0,0.277200013399124,0.0,8.0,1.08299994468689,8.0,6.0,34.1668014526367
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,6.0,3.0,1.78999996185303,16.0,1.97964894771576,2.0,0.0,1.40699994564056,1.0,11.0,2.63100004196167,9.0,6.0,19.7075996398926
-InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.0,12.0,0.0,2.89000010490417,41.0,0.00835395976901054,2.0,0.0,0.0913999974727631,2.0,28.0,-0.104000002145767,9.0,12.0,94.7437973022461
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,4.0,1.46000003814697,6.0,0.3331598341465,0.0,2.0,0.577199995517731,0.0,3.0,0.26800000667572,2.0,0.0,16.37619972229
-InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,6.0,3.0,1.67999994754791,17.0,0.0412496104836464,2.0,0.0,-0.203099995851517,2.0,12.0,-0.569000005722046,12.0,6.0,40.9314994812012
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,12.0,0.0,2.67000007629395,23.0,3.43175625801086,1.0,0.0,1.85249996185303,1.0,14.0,2.57100009918213,13.0,12.0,61.0769004821777
-InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,0.0,5.0,1.35000002384186,9.0,0.854330480098724,0.0,0.0,0.924300014972687,2.0,4.0,0.833999991416931,0.0,0.0,22.2912998199463
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,6.0,3.0,2.45000004768372,23.0,1.93961334228516,0.0,3.0,1.39269995689392,2.0,11.0,2.42300009727478,8.0,6.0,49.0773010253906
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,0.0,8.0,2.11999988555908,22.0,8.10000017281709e-07,0.0,5.0,-0.000899999984540045,3.0,7.0,2.52600002288818,1.0,0.0,32.9935989379883
-InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,6.0,9.0,2.89000010490417,44.0,1.90743720531464,1.0,8.0,-1.3811000585556,9.0,19.0,4.56300020217896,10.0,6.0,73.2116012573242
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,0.0,5.0,1.78999996185303,14.0,0.141150489449501,0.0,4.0,0.375699996948242,2.0,4.0,2.66300010681152,0.0,0.0,25.0331993103027
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,0.0,11.0,2.23000001907349,27.0,0.335704356431961,0.0,6.0,-0.57940000295639,7.0,10.0,3.02099990844727,5.0,0.0,38.6211013793945
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,0.0,4.0,2.33999991416931,34.0,0.00121103995479643,2.0,3.0,-0.0348000004887581,1.0,12.0,1.442999958992,0.0,0.0,50.8577003479004
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,12.0,0.0,2.45000004768372,23.0,2.4922935962677,0.0,0.0,1.5786999464035,2.0,16.0,1.97300004959106,13.0,12.0,62.4416999816895
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,6.0,1.89999997615814,16.0,0.465533286333084,0.0,5.0,-0.682299971580505,3.0,5.0,1.72500002384186,1.0,0.0,22.5650005340576
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,6.0,3.0,1.78999996185303,23.0,0.357484400272369,1.0,2.0,-0.597899973392487,3.0,13.0,2.49000000953674,11.0,6.0,18.7175006866455
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,0.0,10.0,2.11999988555908,28.0,0.0660490021109581,0.0,6.0,0.256999999284744,7.0,9.0,3.71399998664856,0.0,0.0,48.0512008666992
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,0.0,4.0,1.67999994754791,11.0,0.440497696399689,0.0,3.0,0.663699984550476,1.0,3.0,2.09400010108948,0.0,0.0,22.1215991973877
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,0.0,0.0,2.11999988555908,18.0,2.98598408699036,0.0,0.0,-1.72800004482269,0.0,6.0,3.41400003433228,0.0,0.0,17.4696006774902
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,0.0,4.0,1.67999994754791,9.0,0.0145926401019096,0.0,3.0,0.120800003409386,0.0,3.0,0.284000009298325,1.0,0.0,16.6464996337891
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,6.0,0.0,1.67999994754791,12.0,0.527802228927612,1.0,0.0,0.726499974727631,0.0,8.0,0.824000000953674,7.0,6.0,33.8956985473633
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,6.0,7.0,2.55999994277954,31.0,2.97493505477905,0.0,2.0,1.72479999065399,4.0,14.0,2.15199995040894,9.0,6.0,61.4402008056641
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,6.0,1.89999997615814,18.0,0.963931262493134,0.0,0.0,0.981800019741058,1.0,5.0,1.32000005245209,0.0,0.0,26.8162994384766
-InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0,12.0,2.0,2.45000004768372,25.0,1.82276999950409,1.0,0.0,1.35010004043579,2.0,16.0,2.50799989700317,15.0,12.0,62.1725006103516
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,0.0,6.0,1.67999994754791,12.0,4.09536170959473,0.0,3.0,2.02369999885559,2.0,5.0,1.47800004482269,2.0,0.0,29.5827007293701
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,1.0,0.0,19.0,1.57000005245209,38.0,3.85768890380859,0.0,4.0,1.96410000324249,11.0,18.0,2.00699996948242,4.0,0.0,77.2726974487305
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,0.0,0.0,2.55999994277954,26.0,0.722500026226044,0.0,0.0,-0.850000023841858,0.0,12.0,4.76599979400635,0.0,0.0,40.4035987854004
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,0.0,10.0,2.11999988555908,22.0,1.02616894245148,0.0,8.0,-1.01300001144409,5.0,9.0,1.36600005626678,2.0,0.0,33.1419982910156
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,6.0,3.0,2.00999999046326,17.0,2.86049580574036,0.0,2.0,1.69130003452301,1.0,11.0,1.76499998569489,8.0,6.0,49.9384994506836
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,7.0,2.00999999046326,19.0,0.553238451480865,0.0,6.0,-0.743799984455109,3.0,6.0,1.57599997520447,1.0,0.0,27.0415000915527
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,12.0,0.0,2.67000007629395,24.0,2.2284517288208,1.0,0.0,1.49279999732971,2.0,14.0,1.89400005340576,13.0,12.0,63.867000579834
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,6.0,0.0,2.33999991416931,22.0,4.75022029876709,1.0,0.0,2.17950010299683,0.0,10.0,1.70000004768372,7.0,6.0,45.407299041748
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,14.0,1.67999994754791,33.0,9.18393039703369,0.0,2.0,3.03049993515015,9.0,13.0,4.16699981689453,4.0,0.0,72.6323013305664
-InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.0,6.0,0.0,2.67000007629395,29.0,0.0472627617418766,1.0,0.0,-0.217399999499321,1.0,14.0,2.51300001144409,6.0,6.0,51.6875991821289
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,0.0,10.0,2.33999991416931,19.0,5.48824310302734,0.0,3.0,2.34270000457764,3.0,9.0,0.866999983787537,2.0,0.0,40.3272018432617
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,0.0,6.0,1.67999994754791,17.0,0.25482302904129,2.0,2.0,-0.504800021648407,3.0,5.0,-0.462000012397766,0.0,0.0,25.2794990539551
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,0.0,6.0,2.11999988555908,16.0,3.29277324676514,0.0,6.0,1.81459999084473,1.0,5.0,3.00399994850159,4.0,0.0,32.1021995544434
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,0.0,10.0,2.11999988555908,28.0,10.5521020889282,0.0,3.0,3.24839997291565,3.0,9.0,3.66599988937378,0.0,0.0,54.5880012512207
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,12.0,2.0,2.45000004768372,25.0,4.44577217102051,0.0,0.0,2.1085000038147,3.0,18.0,2.5090000629425,15.0,12.0,76.6922988891602
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,6.0,4.0,2.45000004768372,26.0,0.203581437468529,1.0,4.0,-0.451200008392334,3.0,11.0,2.52900004386902,7.0,6.0,49.8727989196777
-InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0,6.0,12.0,2.55999994277954,36.0,3.63855624198914,0.0,3.0,1.90750002861023,8.0,18.0,2.86299991607666,6.0,6.0,70.6763000488281
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,1.0,0.0,18.0,2.55999994277954,44.0,2.94053912162781,0.0,6.0,-1.71480000019073,13.0,17.0,3.34800004959106,3.0,0.0,60.3731994628906
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,0.0,9.0,2.23000001907349,23.0,2.53669333457947,0.0,7.0,1.59270000457764,3.0,8.0,1.7960000038147,2.0,0.0,39.8740997314453
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,0.0,8.0,2.11999988555908,23.0,0.23843689262867,0.0,7.0,-0.488299995660782,5.0,7.0,4.36999988555908,0.0,0.0,33.7680015563965
-InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,1.0,6.0,9.0,3.0,40.0,1.5815577507019,1.0,9.0,-1.25759994983673,8.0,16.0,5.78499984741211,7.0,6.0,62.486499786377
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,6.0,4.0,2.00999999046326,20.0,0.103555239737034,2.0,2.0,0.321799993515015,1.0,11.0,0.61599999666214,10.0,6.0,45.7897987365723
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.0,6.0,1.89999997615814,16.0,0.172474086284637,0.0,4.0,0.415300011634827,2.0,5.0,1.66400003433228,1.0,0.0,25.1109008789062
-InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.0,6.0,6.0,2.89000010490417,40.0,0.403479039669037,0.0,5.0,-0.635200023651123,4.0,23.0,2.51799988746643,15.0,6.0,82.0260009765625
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,6.0,2.0,2.00999999046326,23.0,0.296916007995605,1.0,0.0,-0.544900000095367,3.0,13.0,1.25800001621246,11.0,6.0,50.9221000671387
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0,6.0,2.0,1.46000003814697,14.0,0.256947606801987,1.0,0.0,-0.506900012493134,1.0,10.0,1.35899996757507,10.0,6.0,5.45039987564087
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,12.0,2.0,2.67000007629395,28.0,0.680955052375793,1.0,0.0,0.825200021266937,3.0,16.0,1.65600001811981,8.0,12.0,69.9002990722656
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,0.0,13.0,2.67000007629395,40.0,6.75272178649902,1.0,6.0,-2.59859991073608,10.0,12.0,4.80000019073486,0.0,0.0,47.8146018981934
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0.0,12.0,1.67999994754791,26.0,2.21414399147034,1.0,3.0,1.48800003528595,4.0,11.0,2.26799988746643,6.0,0.0,50.0533981323242
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,0.0,9.0,2.23000001907349,25.0,1.74187207221985,0.0,8.0,-1.31980001926422,5.0,8.0,2.71399998664856,1.0,0.0,32.8647003173828
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,1.78999996185303,13.0,0.499707609415054,0.0,0.0,-0.706900000572205,0.0,5.0,0.526000022888184,0.0,0.0,16.86669921875
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,12.0,2.33999991416931,34.0,0.0317552387714386,0.0,4.0,0.178200006484985,9.0,11.0,4.42999982833862,0.0,0.0,57.8796005249023
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,0.0,8.0,1.89999997615814,16.0,0.190969005227089,0.0,6.0,-0.437000006437302,3.0,7.0,0.228000000119209,2.0,0.0,27.3187999725342
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,0.0,0.0,1.24000000953674,13.0,4.56164169311523,2.0,0.0,2.13579988479614,0.0,8.0,1.71099996566772,0.0,0.0,42.9810981750488
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,12.0,0.0,2.45000004768372,25.0,0.400562405586243,2.0,0.0,0.63289999961853,2.0,16.0,1.5789999961853,15.0,12.0,65.397102355957
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,6.0,2.0,2.00999999046326,15.0,0.204575285315514,1.0,0.0,0.452300012111664,1.0,9.0,0.989000022411346,9.0,6.0,37.6351013183594
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,6.0,2.0,1.89999997615814,15.0,0.819024980068207,1.0,0.0,0.904999971389771,1.0,10.0,1.53100001811981,9.0,6.0,45.1693000793457
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,0.0,10.0,2.33999991416931,26.0,2.38177490234375,1.0,7.0,1.54330003261566,3.0,9.0,2.40899991989136,2.0,0.0,41.535701751709
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,6.0,0.0,2.11999988555908,16.0,1.65559685230255,1.0,0.0,1.28670001029968,0.0,8.0,1.33800005912781,7.0,6.0,36.8432998657227
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,6.0,1.0,2.23000001907349,17.0,2.13685917854309,0.0,0.0,1.4617999792099,1.0,9.0,1.45500004291534,8.0,6.0,40.3115997314453
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,6.0,4.0,2.00999999046326,18.0,2.52079129219055,0.0,0.0,1.58770000934601,2.0,11.0,1.24699997901917,9.0,6.0,46.440299987793
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,0.0,7.0,2.11999988555908,26.0,0.0933302491903305,0.0,3.0,0.305500000715256,4.0,12.0,1.06700003147125,5.0,0.0,40.9855003356934
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,6.0,3.0,1.46000003814697,18.0,0.349517434835434,1.0,0.0,0.591199994087219,2.0,14.0,2.83400011062622,10.0,6.0,11.8850002288818
-InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,6.0,3.0,1.78999996185303,16.0,,1.0,0.0,,1.0,10.0,1.71000003814697,10.0,6.0,
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,0.0,6.0,1.46000003814697,12.0,1.6643580198288,1.0,3.0,1.29009997844696,2.0,5.0,1.5809999704361,0.0,0.0,32.5850982666016
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,7.0,1.12999999523163,8.0,8.33938884735107,0.0,2.0,2.88779997825623,1.0,6.0,3.22900009155273,0.0,0.0,36.3208999633789
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,6.0,2.0,2.23000001907349,19.0,0.905542552471161,1.0,2.0,0.951600015163422,1.0,9.0,1.80200004577637,7.0,6.0,41.6916999816895
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,11.0,0.0,2.45000004768372,19.0,1.91739404201508,1.0,0.0,1.38469994068146,0.0,12.0,1.87699997425079,11.0,10.0,50.75830078125
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,0.0,5.0,1.78999996185303,10.0,0.603729009628296,0.0,4.0,0.77700001001358,1.0,4.0,0.675999999046326,2.0,0.0,20.8950004577637
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,6.0,3.0,1.89999997615814,16.0,4.60102510452271,0.0,0.0,2.14499998092651,1.0,12.0,1.54799997806549,8.0,6.0,41.1487998962402
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,6.0,2.0,1.57000005245209,19.0,0.301181435585022,0.0,0.0,0.548799991607666,2.0,13.0,2.68199992179871,12.0,6.0,11.273699760437
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.0,6.0,3.0,1.89999997615814,16.0,2.49292516708374,2.0,0.0,1.57889997959137,1.0,10.0,1.50800001621246,9.0,6.0,45.7462997436523
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,6.0,4.0,1.67999994754791,20.0,0.116758890450001,0.0,0.0,0.341699987649918,3.0,14.0,0.975000023841858,12.0,6.0,39.2047996520996
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,0.0,4.0,2.11999988555908,38.0,3.8282835483551,2.0,3.0,-1.95659995079041,6.0,14.0,-1.12999999523163,0.0,0.0,57.7610015869141
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,14.0,2.11999988555908,32.0,0.000282240012893453,0.0,6.0,0.0167999994009733,9.0,13.0,1.49399995803833,3.0,0.0,47.4860000610352
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,6.0,0.0,1.78999996185303,13.0,2.48913717269897,1.0,0.0,1.57770001888275,0.0,9.0,1.88900005817413,7.0,6.0,41.9936981201172
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,0.0,0.0,2.11999988555908,20.0,0.0862596929073334,1.0,0.0,-0.293700009584427,0.0,9.0,1.22500002384186,0.0,0.0,29.7889003753662
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,0.0,10.0,2.11999988555908,29.0,0.102080248296261,1.0,3.0,-0.319499999284744,4.0,9.0,1.12000000476837,0.0,0.0,45.2775993347168
-InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0,18.0,0.0,3.22000002861023,31.0,7.24740219116211,0.0,0.0,2.69210004806519,2.0,20.0,2.77099990844727,18.0,18.0,85.9643020629883
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,14.0,1.67999994754791,33.0,4.54286575317383,0.0,2.0,2.1314001083374,9.0,13.0,2.21600008010864,4.0,0.0,64.6414031982422
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,0.0,6.0,1.89999997615814,19.0,0.0310112107545137,1.0,4.0,-0.176100000739098,1.0,5.0,0.972000002861023,0.0,0.0,27.7865009307861
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,6.0,7.0,2.77999997138977,42.0,0.0384944416582584,0.0,4.0,-0.196199998259544,10.0,20.0,3.64599990844727,12.0,6.0,73.9672012329102
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,6.0,3.0,2.45000004768372,21.0,3.17089247703552,0.0,3.0,1.78069996833801,1.0,9.0,3.44199991226196,6.0,6.0,44.0035018920898
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,6.0,0.0,1.46000003814697,13.0,7.20278263092041,1.0,0.0,2.68379998207092,0.0,12.0,3.61999988555908,7.0,6.0,56.1422996520996
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,0.0,7.0,1.67999994754791,21.0,0.486227303743362,0.0,3.0,0.697300016880035,3.0,6.0,1.69799995422363,0.0,0.0,32.2430000305176
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,6.0,4.0,1.78999996185303,26.0,0.000585640023928136,0.0,0.0,-0.0241999998688698,5.0,17.0,1.79900002479553,15.0,6.0,26.8626003265381
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,6.0,0.0,1.67999994754791,12.0,0.698060274124146,1.0,0.0,0.835500001907349,0.0,8.0,1.0,7.0,6.0,36.4945983886719
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,5.0,1.78999996185303,13.0,0.155472487211227,0.0,4.0,-0.394300013780594,2.0,4.0,1.15600001811981,1.0,0.0,19.6534004211426
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0,6.0,0.0,1.78999996185303,17.0,5.18973970413208,1.0,0.0,2.27810001373291,0.0,12.0,1.77900004386902,7.0,6.0,57.5004005432129
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,6.0,0.0,1.57000005245209,14.0,2.82744216918945,1.0,0.0,1.68149995803833,0.0,11.0,2.63199996948242,7.0,6.0,53.3703994750977
-InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,11.0,3.0,1.46000003814697,29.0,,2.0,0.0,,2.0,18.0,,17.0,10.0,
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,0.0,0.0,2.45000004768372,28.0,2.4922935962677,1.0,0.0,-1.5786999464035,0.0,13.0,2.31200003623962,0.0,0.0,44.1259002685547
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,0.0,3.0,3.44000005722046,52.0,1.89695525169373,1.0,3.0,1.37730002403259,2.0,24.0,6.11299991607666,4.0,0.0,90.3136978149414
-InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,0.0,12.0,4.0,3.0,28.0,5.93068599700928,1.0,3.0,2.43530011177063,2.0,17.0,2.07500004768372,6.0,12.0,72.1032028198242
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,6.0,0.0,1.67999994754791,12.0,1.54306089878082,1.0,0.0,1.2422000169754,0.0,8.0,0.824000000953674,7.0,6.0,33.2155990600586
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,6.0,9.0,2.00999999046326,40.0,4.06869220733643,0.0,2.0,2.0171000957489,7.0,19.0,3.07500004768372,11.0,6.0,81.5680999755859
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,6.0,0.0,2.33999991416931,18.0,5.27253437042236,0.0,0.0,2.29620003700256,0.0,8.0,2.8659999370575,6.0,6.0,39.5197982788086
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,6.0,2.0,1.89999997615814,13.0,0.448096364736557,0.0,0.0,-0.669399976730347,1.0,8.0,-0.426999986171722,8.0,6.0,32.4600982666016
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,0.0,9.0,2.23000001907349,28.0,4.56976127624512,1.0,8.0,-2.13770008087158,5.0,8.0,2.95099997520447,0.0,0.0,33.975399017334
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,0.0,3.0,3.44000005722046,52.0,4.61562252044678,1.0,3.0,2.14840006828308,1.0,24.0,5.77600002288818,4.0,0.0,90.2817993164062
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,0.0,6.0,2.33999991416931,30.0,3.18051552772522,0.0,6.0,-1.78340005874634,5.0,12.0,3.31299996376038,3.0,0.0,37.6071014404297
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,6.0,3.0,2.77999997138977,28.0,10.731520652771,0.0,2.0,3.27589988708496,2.0,12.0,4.70900011062622,8.0,6.0,57.7896003723145
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,6.0,5.0,2.45000004768372,28.0,1.65688383579254,0.0,2.0,1.28719997406006,4.0,13.0,1.80999994277954,9.0,6.0,58.2363014221191
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,6.0,2.0,1.78999996185303,14.0,2.5115909576416,1.0,0.0,1.58480000495911,0.0,11.0,1.88199996948242,9.0,6.0,52.6082000732422
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,6.0,2.0,2.00999999046326,17.0,0.116758890450001,1.0,0.0,0.341699987649918,1.0,9.0,0.975000023841858,8.0,6.0,39.2047996520996
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,6.0,2.0,2.00999999046326,29.0,0.00559504004195333,1.0,0.0,0.0747999995946884,2.0,16.0,0.861000001430511,10.0,6.0,62.6654014587402
-InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0,18.0,2.0,3.22000002861023,35.0,3.65039229393005,0.0,0.0,1.91059994697571,3.0,22.0,1.97699999809265,20.0,18.0,97.8239974975586
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,0.0,0.0,1.57000005245209,19.0,0.00822648964822292,3.0,0.0,-0.0907000005245209,0.0,9.0,1.33200001716614,4.0,0.0,32.6875991821289
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,6.0,7.0,2.23000001907349,28.0,0.00913935992866755,2.0,2.0,0.095600001513958,5.0,13.0,0.14300000667572,7.0,6.0,57.1595001220703
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,0.0,2.0,2.23000001907349,21.0,0.110955610871315,1.0,2.0,-0.333099991083145,0.0,9.0,1.35000002384186,2.0,0.0,30.2702007293701
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0,6.0,0.0,2.45000004768372,29.0,0.737193942070007,1.0,0.0,0.85860002040863,2.0,14.0,0.559000015258789,6.0,6.0,59.494701385498
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,6.0,2.0,1.35000002384186,17.0,1.05472898483276,1.0,0.0,1.02699995040894,2.0,13.0,0.903999984264374,13.0,6.0,45.1990013122559
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,6.0,0.0,2.00999999046326,17.0,1.04407525062561,1.0,0.0,1.02180004119873,0.0,9.0,1.29299998283386,7.0,6.0,43.5037994384766
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,0.0,4.0,1.67999994754791,8.0,0.166790559887886,0.0,3.0,0.408399999141693,1.0,3.0,0.293000012636185,4.0,0.0,16.3659992218018
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,6.0,2.0,1.67999994754791,15.0,0.256947606801987,1.0,0.0,-0.506900012493134,1.0,10.0,1.72000002861023,10.0,6.0,5.45039987564087
-InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0,12.0,0.0,2.89000010490417,29.0,2.35714602470398,0.0,0.0,1.5353000164032,1.0,19.0,1.87699997425079,9.0,12.0,73.7113037109375
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,0.0,0.0,2.45000004768372,29.0,1.71845877170563,0.0,0.0,1.31089997291565,0.0,12.0,2.59500002861023,0.0,0.0,44.032600402832
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,6.0,0.0,1.89999997615814,14.0,0.33108514547348,1.0,0.0,0.575399994850159,0.0,8.0,0.901000022888184,7.0,6.0,39.2218017578125
-InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,1.0,12.0,5.0,2.67000007629395,53.0,4.12496089935303,4.0,3.0,-2.03099989891052,4.0,24.0,5.40000009536743,6.0,12.0,49.9654006958008
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,0.0,8.0,2.11999988555908,20.0,0.311922252178192,1.0,7.0,-0.558499991893768,3.0,7.0,1.79100000858307,2.0,0.0,28.360200881958
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,6.0,0.0,2.00999999046326,14.0,0.117580406367779,0.0,0.0,-0.342900007963181,0.0,7.0,0.140000000596046,6.0,6.0,31.8628005981445
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,0.0,7.0,2.00999999046326,17.0,1.34536802768707,1.0,6.0,1.15989995002747,3.0,6.0,1.20299994945526,2.0,0.0,30.7087001800537
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.0,0.0,3.0,2.45000004768372,31.0,0.430729687213898,1.0,3.0,0.656300008296967,1.0,11.0,3.21099996566772,0.0,0.0,44.9238014221191
-InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.0,12.0,3.0,2.55999994277954,27.0,2.30948805809021,2.0,0.0,1.519700050354,2.0,17.0,1.89600002765656,16.0,12.0,70.1010971069336
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,12.0,2.0,2.55999994277954,23.0,0.218088999390602,0.0,0.0,0.467000007629395,2.0,15.0,0.776000022888184,14.0,12.0,61.2478981018066
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,6.0,2.0,1.89999997615814,17.0,0.354501157999039,0.0,0.0,0.595399975776672,1.0,10.0,3.21700000762939,9.0,6.0,8.38790035247803
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,0.0,7.0,1.57000005245209,17.0,0.349990546703339,1.0,2.0,0.591600000858307,3.0,6.0,0.570999979972839,3.0,0.0,28.6380996704102
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0,6.0,2.0,1.89999997615814,15.0,0.171810254454613,1.0,0.0,0.414499998092651,0.0,10.0,0.541999995708466,9.0,6.0,44.2002983093262
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,0.0,8.0,1.89999997615814,20.0,0.907065749168396,0.0,2.0,0.952400028705597,2.0,7.0,1.54100000858307,3.0,0.0,31.2166004180908
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,15.0,0.0,2.67000007629395,21.0,1.87115037441254,0.0,0.0,1.36790001392365,0.0,15.0,1.91700005531311,13.0,13.0,59.7458992004395
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,0.0,5.0,2.77999997138977,34.0,2.48629832267761,0.0,4.0,1.57679998874664,2.0,14.0,3.65000009536743,6.0,0.0,60.6614990234375
-InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0,18.0,5.0,2.89000010490417,38.0,7.67899513244629,0.0,0.0,2.77110004425049,6.0,25.0,3.05100011825562,23.0,18.0,101.859199523926
-InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0,6.0,4.0,2.45000004768372,28.0,3.73880887031555,1.0,3.0,1.93359994888306,2.0,13.0,2.02600002288818,9.0,6.0,55.0839004516602
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,0.0,11.0,2.45000004768372,33.0,7.29756212234497,1.0,10.0,-2.7014000415802,8.0,10.0,4.2649998664856,0.0,0.0,36.4682998657227
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,6.0,2.0,2.23000001907349,23.0,0.726926743984222,0.0,0.0,0.85259997844696,2.0,11.0,1.47699999809265,8.0,6.0,48.5247993469238
-InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0,6.0,7.0,2.67000007629395,37.0,1.37639820575714,0.0,6.0,-1.17320001125336,8.0,17.0,3.39800000190735,10.0,6.0,65.877197265625
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,6.0,1.24000000953674,9.0,1.53636026382446,1.0,2.0,1.23950004577637,1.0,5.0,1.33700001239777,0.0,0.0,28.215799331665
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,3.0,1.01999998092651,6.0,,1.0,0.0,,0.0,2.0,-1.67900002002716,3.0,0.0,
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,6.0,2.0,1.46000003814697,20.0,0.0078322496265173,1.0,0.0,0.0885000005364418,2.0,14.0,2.57699990272522,13.0,6.0,13.8382997512817
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,0.0,2.0,1.89999997615814,19.0,1.03286564350128,1.0,0.0,-1.01629996299744,0.0,8.0,1.16299998760223,3.0,0.0,26.7140998840332
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,0.0,9.0,2.23000001907349,28.0,5.83222484588623,1.0,8.0,-2.41499996185303,6.0,8.0,3.05999994277954,0.0,0.0,32.3026008605957
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,6.0,0.0,2.23000001907349,15.0,3.42176008224487,0.0,0.0,1.84979999065399,0.0,7.0,2.47399997711182,6.0,6.0,35.2378005981445
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,6.0,4.0,2.00999999046326,20.0,0.103555239737034,2.0,2.0,0.321799993515015,1.0,11.0,0.61599999666214,10.0,6.0,45.7897987365723
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,5.0,1.35000002384186,8.0,3.8239803314209,0.0,2.0,1.95550000667572,1.0,4.0,2.15799999237061,0.0,0.0,25.7096996307373
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,6.0,4.0,2.33999991416931,23.0,1.32641291618347,1.0,2.0,1.15170001983643,3.0,10.0,1.33899998664856,6.0,6.0,47.7383995056152
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,11.0,2.45000004768372,33.0,3.08458971977234,0.0,5.0,-1.75629997253418,8.0,10.0,3.85800004005432,0.0,0.0,40.3105010986328
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,0.0,5.0,1.78999996185303,11.0,0.614185690879822,1.0,4.0,0.783699989318848,0.0,4.0,0.368000000715256,2.0,0.0,21.3423004150391
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,11.0,5.0,2.45000004768372,26.0,3.01439046859741,1.0,0.0,1.73619997501373,2.0,16.0,2.29200005531311,14.0,10.0,63.7247009277344
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,0.0,12.0,2.55999994277954,34.0,4.76898241043091,0.0,11.0,-2.18379998207092,8.0,11.0,4.4210000038147,1.0,0.0,41.5994987487793
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,6.0,0.0,2.00999999046326,12.0,3.14033842086792,0.0,0.0,1.77209997177124,0.0,7.0,1.60399997234344,6.0,6.0,35.6720008850098
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,0.0,5.0,1.78999996185303,11.0,0.0933302491903305,1.0,4.0,0.305500000715256,0.0,4.0,0.294999986886978,2.0,0.0,19.6254005432129
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,6.0,0.0,1.89999997615814,13.0,1.46168100833893,1.0,0.0,1.20899999141693,0.0,8.0,1.31200003623962,7.0,6.0,37.2775001525879
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,6.0,4.0,2.11999988555908,25.0,0.401702433824539,0.0,2.0,0.633800029754639,4.0,14.0,1.66600000858307,10.0,6.0,61.5298004150391
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,6.0,2.0,1.35000002384186,17.0,1.6741771697998,1.0,0.0,1.29390001296997,2.0,13.0,1.12300002574921,13.0,6.0,40.8736000061035
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0,6.0,0.0,1.67999994754791,14.0,1.72344386577606,1.0,0.0,1.3128000497818,0.0,10.0,2.0550000667572,7.0,6.0,48.6542015075684
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,0.0,3.0,2.00999999046326,19.0,7.53941774368286,0.0,2.0,-2.74580001831055,1.0,9.0,0.787999987602234,6.0,0.0,34.2309989929199
-InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,6.0,9.0,1.89999997615814,35.0,2.54945087432861,0.0,2.0,1.59669995307922,7.0,18.0,1.81099998950958,13.0,6.0,83.4536972045898
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,0.0,0.0,1.57000005245209,21.0,0.78872162103653,4.0,0.0,-0.888100028038025,0.0,9.0,1.12999999523163,5.0,0.0,33.0928993225098
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,0.0,0.0,1.67999994754791,17.0,0.0144480401650071,2.0,0.0,0.120200000703335,0.0,8.0,1.33299994468689,3.0,0.0,32.8685989379883
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,0.0,10.0,2.33999991416931,30.0,5.82449960708618,1.0,9.0,-2.41339993476868,7.0,9.0,3.69600009918213,0.0,0.0,33.5567016601562
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,0.0,9.0,2.00999999046326,24.0,0.0730620920658112,0.0,4.0,0.270300000905991,3.0,8.0,0.160999998450279,1.0,0.0,39.128101348877
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,0.0,5.0,2.45000004768372,32.0,0.595675230026245,0.0,2.0,-0.771799981594086,3.0,11.0,2.73699998855591,0.0,0.0,40.8348999023438
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,6.0,0.0,2.23000001907349,17.0,0.764050781726837,0.0,0.0,0.874100029468536,0.0,10.0,1.067999958992,7.0,6.0,39.8465003967285
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,0.0,7.0,1.78999996185303,17.0,0.0938196927309036,0.0,3.0,-0.306300014257431,3.0,6.0,1.02199995517731,3.0,0.0,25.2385997772217
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,8.0,1.89999997615814,22.0,0.534361004829407,0.0,3.0,0.731000006198883,5.0,7.0,2.99799990653992,0.0,0.0,42.6319999694824
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,6.0,0.0,1.67999994754791,13.0,3.78847289085388,1.0,0.0,1.94640004634857,0.0,10.0,2.46600008010864,7.0,6.0,46.7098999023438
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,0.0,10.0,2.33999991416931,31.0,0.438376396894455,0.0,3.0,-0.66210001707077,6.0,9.0,2.40599989891052,0.0,0.0,43.4654998779297
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,0.0,0.0,1.67999994754791,28.0,0.758466839790344,1.0,0.0,-0.870899975299835,0.0,15.0,-1.36300003528595,6.0,0.0,48.9063987731934
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,5.0,1.67999994754791,18.0,,0.0,0.0,,0.0,4.0,0.38400000333786,0.0,0.0,
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,6.0,4.0,2.33999991416931,23.0,2.06554388999939,0.0,0.0,1.4371999502182,2.0,10.0,1.15499997138977,6.0,6.0,48.7392997741699
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,0.0,0.0,1.89999997615814,21.0,0.00988036021590233,1.0,0.0,-0.0993999987840652,0.0,8.0,0.940999984741211,0.0,0.0,31.9680995941162
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,12.0,2.0,2.55999994277954,26.0,0.687572658061981,0.0,2.0,-0.829200029373169,3.0,15.0,0.151999995112419,6.0,12.0,62.0632019042969
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,0.0,9.0,2.00999999046326,19.0,3.17516756057739,0.0,3.0,1.78190004825592,4.0,8.0,1.3289999961853,5.0,0.0,35.5802993774414
-InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.0,6.0,3.0,3.44000005722046,44.0,0.812521934509277,1.0,3.0,0.901400029659271,2.0,24.0,7.94600009918213,17.0,6.0,63.4715995788574
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,1.78999996185303,19.0,0.0668222531676292,1.0,0.0,-0.258500009775162,0.0,7.0,-0.532999992370605,0.0,0.0,30.7434997558594
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,4.0,1.67999994754791,10.0,0.0669774413108826,1.0,3.0,0.258799999952316,1.0,3.0,0.11599999666214,2.0,0.0,17.423999786377
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0,6.0,2.0,1.89999997615814,12.0,0.101187609136105,0.0,0.0,-0.31810000538826,0.0,8.0,-0.400000005960464,8.0,6.0,32.6370010375977
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,6.0,2.0,2.11999988555908,14.0,1.03103721141815,0.0,0.0,1.01540005207062,1.0,8.0,1.06299996376038,8.0,6.0,36.029598236084
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0,0.0,4.0,1.89999997615814,31.0,0.0901800915598869,2.0,4.0,-0.300300002098083,2.0,14.0,1.00399994850159,3.0,0.0,56.019401550293
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,0.0,7.0,2.00999999046326,19.0,0.125174432992935,0.0,5.0,0.353799998760223,2.0,6.0,1.51499998569489,1.0,0.0,29.5874004364014
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,6.0,3.0,2.00999999046326,19.0,0.269568651914597,0.0,0.0,-0.519200026988983,1.0,9.0,0.493000000715256,7.0,6.0,39.9272994995117
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,12.0,1.0,2.55999994277954,26.0,1.75244641304016,1.0,0.0,1.32379996776581,2.0,17.0,1.72500002384186,15.0,12.0,73.0833969116211
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,6.0,3.0,2.23000001907349,17.0,0.909925222396851,0.0,2.0,0.95389997959137,1.0,9.0,1.24399995803833,8.0,6.0,40.5060997009277
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,9.0,2.23000001907349,27.0,0.189747363328934,0.0,4.0,-0.435600012540817,6.0,8.0,3.88100004196167,0.0,0.0,40.6617012023926
-InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0,0.0,0.0,2.45000004768372,29.0,0.889626264572144,1.0,0.0,0.943199992179871,0.0,12.0,2.73399996757507,0.0,0.0,44.2816009521484
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,0.0,7.0,2.00999999046326,19.0,0.0147136896848679,0.0,5.0,0.121299996972084,3.0,6.0,2.01799988746643,1.0,0.0,28.9101009368896
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,9.0,2.23000001907349,27.0,1.39310812950134,0.0,4.0,-1.18029999732971,6.0,8.0,2.72000002861023,0.0,0.0,34.4873008728027
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,6.0,2.0,2.00999999046326,20.0,0.393881767988205,2.0,0.0,0.627600014209747,2.0,11.0,1.2059999704361,10.0,6.0,44.855598449707
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,6.0,6.0,2.45000004768372,30.0,1.77369129657745,1.0,2.0,1.33179998397827,4.0,13.0,1.66700005531311,7.0,6.0,59.443000793457
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,5.0,1.35000002384186,8.0,4.11805868148804,0.0,2.0,2.02929997444153,0.0,4.0,2.46900010108948,0.0,0.0,26.2173004150391
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,12.0,0.0,2.55999994277954,24.0,1.43041598796844,1.0,0.0,1.19599997997284,2.0,15.0,1.87100005149841,14.0,12.0,63.7915992736816
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0,0.0,2.00999999046326,17.0,1.11978721618652,0.0,0.0,-1.05820000171661,0.0,7.0,0.920000016689301,2.0,0.0,23.17919921875
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,0.0,7.0,2.00999999046326,20.0,0.0401200912892818,0.0,6.0,-0.200299993157387,4.0,6.0,3.80100011825562,0.0,0.0,30.8563995361328
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,0.0,8.0,2.11999988555908,22.0,0.37136834859848,0.0,6.0,0.609399974346161,3.0,7.0,2.08400011062622,1.0,0.0,34.0391998291016
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,0.0,11.0,2.23000001907349,30.0,0.0497736111283302,0.0,5.0,0.223100006580353,6.0,10.0,1.07200002670288,1.0,0.0,45.8223991394043
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,6.0,8.0,2.89000010490417,38.0,2.57025027275085,1.0,8.0,-1.60319995880127,7.0,15.0,4.80499982833862,7.0,6.0,61.5191993713379
-InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,1.0,12.0,5.0,4.65000009536743,101.0,4.95507621765137,2.0,0.0,-2.2260000705719,0.0,66.0,1.69799995422363,9.0,12.0,148.869995117188
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,6.0,2.0,2.11999988555908,26.0,0.23078416287899,0.0,0.0,-0.480399996042252,4.0,14.0,1.14999997615814,11.0,6.0,55.9600982666016
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,0.0,11.0,2.45000004768372,29.0,1.40327715873718,1.0,10.0,-1.1845999956131,5.0,10.0,3.67700004577637,2.0,0.0,41.1623001098633
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,6.0,5.0,2.33999991416931,30.0,2.35745310783386,0.0,2.0,1.53540003299713,6.0,16.0,1.79200005531311,12.0,6.0,61.0800018310547
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,6.0,0.0,2.11999988555908,15.0,3.09619212150574,0.0,0.0,1.75960004329681,0.0,8.0,1.32400000095367,6.0,6.0,35.3656005859375
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,6.0,0.0,1.78999996185303,14.0,0.891324818134308,1.0,0.0,0.944100022315979,0.0,9.0,1.47800004482269,7.0,6.0,43.9379997253418
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,6.0,3.0,1.78999996185303,19.0,0.196958437561989,0.0,2.0,0.443800002336502,2.0,13.0,2.28099989891052,11.0,6.0,19.2717990875244
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,6.0,2.0,1.35000002384186,18.0,0.710817635059357,1.0,0.0,-0.843100011348724,2.0,13.0,2.39800000190735,13.0,6.0,9.99370002746582
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,6.0,1.24000000953674,9.0,0.42172035574913,1.0,2.0,0.649399995803833,1.0,5.0,0.925999999046326,0.0,0.0,13.7114000320435
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,0.0,9.0,1.78999996185303,19.0,0.00383161008358002,1.0,3.0,0.0619000010192394,4.0,8.0,0.284000009298325,5.0,0.0,32.937198638916
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,0.0,10.0,2.33999991416931,31.0,7.30620908737183,1.0,9.0,-2.70300006866455,7.0,9.0,3.62899994850159,0.0,0.0,35.2141990661621
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,6.0,2.0,1.57000005245209,14.0,0.318547368049622,0.0,0.0,0.564400017261505,1.0,13.0,1.00999999046326,8.0,6.0,36.6685981750488
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,7.0,2.00999999046326,19.0,0.941482067108154,0.0,6.0,-0.970300018787384,4.0,6.0,2.29399991035461,1.0,0.0,25.4766006469727
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,6.0,5.0,2.33999991416931,31.0,1.71767234802246,1.0,0.0,1.31060004234314,2.0,17.0,2.06800007820129,11.0,6.0,63.7770004272461
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,6.0,2.0,3.44000005722046,46.0,2.29068231582642,1.0,2.0,1.51349997520447,0.0,25.0,3.49300003051758,7.0,6.0,88.3620986938477
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,6.0,2.0,2.11999988555908,20.0,0.164998441934586,0.0,0.0,0.406199991703033,2.0,10.0,1.2960000038147,8.0,6.0,44.2428016662598
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,3.0,1.57000005245209,7.0,0.033306248486042,0.0,2.0,-0.182500004768372,0.0,2.0,0.333999991416931,1.0,0.0,11.7182998657227
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0,6.0,0.0,2.33999991416931,21.0,0.235807359218597,1.0,0.0,0.485599994659424,0.0,11.0,1.09200000762939,7.0,6.0,45.6109008789062
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,0.0,5.0,1.57000005245209,14.0,0.606062233448029,1.0,2.0,-0.778500020503998,2.0,4.0,-0.755999982357025,0.0,0.0,20.9622993469238
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,6.0,3.0,2.23000001907349,20.0,1.37921535968781,0.0,0.0,1.17439997196198,1.0,9.0,1.56099998950958,7.0,6.0,44.5749015808105
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,5.0,0.0,2.00999999046326,15.0,0.525480031967163,0.0,0.0,0.724900007247925,0.0,7.0,2.01200008392334,5.0,5.0,13.0840997695923
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,11.0,0.0,2.77999997138977,22.0,2.82710599899292,0.0,0.0,1.6813999414444,0.0,14.0,3.45799994468689,10.0,10.0,56.4434013366699
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,0.0,6.0,1.89999997615814,19.0,0.668960392475128,1.0,3.0,0.817900002002716,1.0,5.0,0.907000005245209,0.0,0.0,28.0611000061035
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,6.0,0.0,2.23000001907349,19.0,3.00363564491272,1.0,0.0,1.73310005664825,0.0,9.0,1.51900005340576,7.0,6.0,41.125301361084
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,5.0,1.57000005245209,11.0,2.25330114364624,0.0,3.0,1.50109994411469,1.0,4.0,2.03699994087219,0.0,0.0,25.2399997711182
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,6.0,0.0,2.00999999046326,14.0,0.0272250007838011,0.0,0.0,0.165000006556511,0.0,7.0,0.351000010967255,6.0,6.0,31.6683006286621
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,0.0,6.0,1.67999994754791,12.0,0.094249002635479,2.0,4.0,-0.307000011205673,0.0,5.0,-0.879999995231628,2.0,0.0,23.117000579834
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,0.0,6.0,1.89999997615814,16.0,0.207753643393517,0.0,5.0,-0.455799996852875,2.0,5.0,1.00699996948242,1.0,0.0,24.1298999786377
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,6.0,3.0,2.23000001907349,22.0,0.618424952030182,0.0,0.0,0.786400020122528,2.0,11.0,0.96399998664856,9.0,6.0,49.6487007141113
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,0.0,10.0,1.01999998092651,12.0,2.84091019630432,1.0,3.0,1.68550002574921,2.0,9.0,2.38800001144409,0.0,0.0,18.8316993713379
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,6.0,2.0,1.89999997615814,18.0,18.1254539489746,0.0,0.0,4.25740003585815,2.0,12.0,4.25400018692017,6.0,6.0,70.5457992553711
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,6.0,6.0,2.33999991416931,22.0,0.525480031967163,0.0,4.0,0.724900007247925,3.0,12.0,1.28999996185303,8.0,6.0,50.4012985229492
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,6.0,0.0,1.89999997615814,14.0,0.33108514547348,1.0,0.0,0.575399994850159,0.0,8.0,0.901000022888184,7.0,6.0,39.2218017578125
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,6.0,0.0,1.57000005245209,13.0,5.35968780517578,1.0,0.0,2.3150999546051,0.0,11.0,3.04299998283386,7.0,6.0,51.4261016845703
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,0.0,0.0,1.89999997615814,20.0,0.0092160003259778,0.0,0.0,0.096000000834465,0.0,9.0,-0.504000008106232,0.0,0.0,34.0691986083984
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,6.0,3.0,1.12999999523163,16.0,4.57831621170044,0.0,0.0,2.13969993591309,2.0,15.0,2.85800004005432,12.0,6.0,22.6184005737305
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,12.0,4.0,2.77999997138977,30.0,3.67718982696533,0.0,0.0,1.91760003566742,4.0,17.0,0.935999989509583,6.0,12.0,78.0609970092773
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,6.0,4.0,1.89999997615814,18.0,3.82750105857849,0.0,0.0,1.95640003681183,2.0,12.0,1.82400000095367,9.0,6.0,51.1565017700195
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,6.0,8.0,2.55999994277954,38.0,1.08284831047058,0.0,2.0,1.04059994220734,7.0,18.0,2.22199988365173,9.0,6.0,77.7130966186523
-InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,6.0,6.0,1.89999997615814,33.0,4.93550634384155,0.0,0.0,-2.22160005569458,2.0,15.0,0.619000017642975,7.0,6.0,32.7785987854004
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,6.0,0.0,1.67999994754791,13.0,2.84866881370544,1.0,0.0,1.6878000497818,0.0,10.0,3.80399990081787,7.0,6.0,69.5197982788086
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,4.0,1.46000003814697,8.0,2.28553915023804,0.0,2.0,1.51180005073547,1.0,3.0,1.74000000953674,0.0,0.0,20.6555995941162
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,6.0,3.0,2.23000001907349,21.0,0.588595867156982,0.0,2.0,0.767199993133545,3.0,11.0,1.09300005435944,9.0,6.0,46.9668998718262
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,12.0,2.0,2.55999994277954,24.0,1.93766403198242,0.0,0.0,1.39199995994568,2.0,15.0,0.108000002801418,14.0,12.0,69.7322006225586
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,6.0,1.89999997615814,18.0,1.59113001823425,1.0,5.0,-1.26139998435974,3.0,5.0,1.41999995708466,0.0,0.0,21.9102993011475
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,6.0,0.0,1.89999997615814,14.0,0.0135722495615482,1.0,0.0,0.116499997675419,0.0,8.0,0.439999997615814,7.0,6.0,34.6333999633789
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,0.0,8.0,1.67999994754791,16.0,0.00527076004073024,1.0,3.0,0.0725999996066093,4.0,7.0,-0.175999999046326,5.0,0.0,28.3528003692627
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,6.0,0.0,1.46000003814697,14.0,0.0596824884414673,1.0,0.0,-0.244299992918968,0.0,12.0,0.903999984264374,7.0,6.0,35.1445999145508
-InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,0.0,0.0,5.0,2.11999988555908,35.0,,1.0,5.0,,5.0,17.0,3.2720000743866,8.0,0.0,
-InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.0,12.0,0.0,2.45000004768372,27.0,6.1652889251709,2.0,0.0,2.48300004005432,2.0,18.0,2.26699995994568,7.0,12.0,76.7157974243164
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,10.0,2.33999991416931,28.0,1.54654097557068,0.0,9.0,-1.24360001087189,6.0,9.0,2.96700000762939,1.0,0.0,37.8881988525391
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,12.0,1.67999994754791,23.0,1.23298811912537,0.0,3.0,1.11039996147156,6.0,11.0,1.38699996471405,3.0,0.0,41.502799987793
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,0.0,8.0,1.35000002384186,33.0,13.278736114502,3.0,3.0,3.64400005340576,2.0,14.0,3.96099996566772,0.0,0.0,74.5431976318359
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,12.0,3.0,2.23000001907349,25.0,0.295500963926315,0.0,0.0,0.543600022792816,3.0,18.0,4.66699981689453,16.0,12.0,10.1204996109009
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,0.0,7.0,2.00999999046326,19.0,0.107518412172794,1.0,6.0,-0.327899992465973,3.0,6.0,1.56900000572205,2.0,0.0,27.831600189209
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,6.0,0.0,1.35000002384186,11.0,9.34463787078857,0.0,0.0,3.05690002441406,0.0,11.0,3.21300005912781,6.0,6.0,51.2977981567383
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,1.0,0.0,13.0,2.67000007629395,40.0,12.7234888076782,1.0,12.0,-3.56699991226196,10.0,12.0,5.33599996566772,0.0,0.0,43.9490013122559
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,6.0,2.0,1.78999996185303,17.0,1.16445684432983,1.0,0.0,1.07910001277924,1.0,11.0,2.12899994850159,8.0,6.0,48.6371994018555
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,0.0,11.0,2.00999999046326,25.0,1.65019714832306,0.0,3.0,1.28460001945496,6.0,10.0,0.947000026702881,5.0,0.0,41.7549018859863
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,0.0,0.0,2.33999991416931,27.0,2.77622246742249,0.0,0.0,1.66620004177094,0.0,13.0,2.53099989891052,1.0,0.0,51.1352005004883
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,0.0,1.0,1.89999997615814,19.0,0.0244922507554293,0.0,0.0,-0.156499996781349,1.0,8.0,2.0239999294281,0.0,0.0,31.7752990722656
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,4.0,1.46000003814697,12.0,0.142657294869423,1.0,0.0,-0.377700001001358,0.0,3.0,-1.38499999046326,2.0,0.0,19.5755004882812
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0,6.0,5.0,2.45000004768372,21.0,2.77888894081116,1.0,4.0,1.66700005531311,1.0,11.0,1.24000000953674,6.0,6.0,48.0999984741211
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,1.0,0.0,16.0,2.33999991416931,38.0,1.29686546325684,0.0,4.0,-1.13880002498627,11.0,15.0,2.63199996948242,3.0,0.0,54.5499992370605
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,12.0,2.0,2.67000007629395,25.0,1.87991523742676,0.0,0.0,1.37109994888306,3.0,16.0,1.56599998474121,15.0,12.0,67.2599029541016
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,0.0,11.0,2.23000001907349,29.0,3.54079484939575,1.0,9.0,-1.88170003890991,7.0,10.0,3.58699989318848,3.0,0.0,35.1367988586426
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,0.0,0.0,1.78999996185303,19.0,0.648186028003693,2.0,0.0,-0.80510002374649,0.0,7.0,-0.312000006437302,0.0,0.0,30.0331993103027
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,6.0,2.0,2.00999999046326,17.0,0.116758890450001,1.0,0.0,0.341699987649918,1.0,9.0,0.975000023841858,8.0,6.0,39.2047996520996
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,12.0,3.0,2.67000007629395,26.0,1.46289026737213,0.0,0.0,1.20949995517731,3.0,16.0,1.40799999237061,15.0,12.0,69.3609008789062
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,0.0,3.0,1.78999996185303,22.0,0.282598555088043,1.0,2.0,-0.531599998474121,2.0,9.0,-1.0460000038147,0.0,0.0,35.3549003601074
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,5.0,1.78999996185303,16.0,0.0812250003218651,1.0,2.0,0.284999996423721,2.0,4.0,0.670000016689301,0.0,0.0,23.2810001373291
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,0.0,5.0,1.57000005245209,12.0,0.0879122465848923,1.0,3.0,0.296499997377396,1.0,4.0,0.726000010967255,0.0,0.0,22.1889991760254
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,6.0,4.0,2.45000004768372,26.0,1.31675624847412,0.0,3.0,1.14750003814697,3.0,13.0,1.44700002670288,11.0,6.0,59.8922004699707
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,0.0,10.0,2.33999991416931,27.0,2.58309173583984,0.0,9.0,-1.60720002651215,6.0,9.0,3.69799995422363,1.0,0.0,34.1161003112793
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,0.0,0.0,1.89999997615814,18.0,0.055601641535759,0.0,0.0,0.235799998044968,0.0,8.0,2.71000003814697,0.0,0.0,29.6734008789062
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,6.0,4.0,2.00999999046326,20.0,0.103555239737034,2.0,2.0,0.321799993515015,1.0,11.0,0.61599999666214,10.0,6.0,45.7897987365723
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,7.0,1.78999996185303,17.0,0.419644832611084,0.0,5.0,0.647800028324127,4.0,6.0,2.81399989128113,0.0,0.0,29.3903999328613
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,6.0,1.67999994754791,12.0,4.65394306182861,0.0,4.0,2.15729999542236,2.0,5.0,2.02500009536743,2.0,0.0,29.4885005950928
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,6.0,0.0,1.67999994754791,12.0,0.00159201002679765,1.0,0.0,0.0399000011384487,0.0,8.0,0.455000013113022,7.0,6.0,33.0279006958008
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,0.0,5.0,1.78999996185303,11.0,0.326955229043961,1.0,4.0,0.571799993515015,1.0,4.0,-0.0729999989271164,2.0,0.0,19.4927997589111
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,6.0,0.0,1.89999997615814,14.0,1.50822961330414,0.0,0.0,1.22809994220734,0.0,8.0,1.08599996566772,6.0,6.0,36.7667007446289
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,11.0,0.0,2.33999991416931,17.0,1.1835263967514,0.0,0.0,1.08790004253387,0.0,11.0,0.874000012874603,10.0,10.0,46.8578987121582
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,6.0,4.0,2.45000004768372,25.0,4.84396076202393,1.0,3.0,2.20090007781982,1.0,11.0,2.71799993515015,7.0,6.0,50.4679985046387
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,9.0,1.78999996185303,21.0,0.0197683591395617,0.0,2.0,0.140599995851517,5.0,8.0,0.474000006914139,3.0,0.0,32.7500991821289
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,6.0,3.0,1.89999997615814,18.0,0.00497025018557906,3.0,0.0,-0.0705000013113022,1.0,10.0,0.902999997138977,10.0,6.0,41.7619018554688
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,6.0,9.0,2.23000001907349,32.0,2.23084092140198,0.0,2.0,1.49360001087189,6.0,15.0,1.45899999141693,6.0,6.0,63.6052017211914
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,13.0,1.35000002384186,25.0,0.432963997125626,0.0,3.0,0.657999992370605,5.0,12.0,0.270999997854233,6.0,0.0,48.0792007446289
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,6.0,4.0,1.78999996185303,20.0,6.57050704956055,1.0,2.0,-2.56329989433289,2.0,10.0,0.781000018119812,3.0,0.0,9.50349998474121
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,5.0,1.57000005245209,11.0,1.4976863861084,0.0,3.0,1.22379994392395,2.0,4.0,2.09800004959106,0.0,0.0,23.5671997070312
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,6.0,2.0,1.67999994754791,15.0,0.256947606801987,1.0,0.0,-0.506900012493134,1.0,10.0,2.57800006866455,10.0,6.0,5.45039987564087
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,0.0,8.0,2.11999988555908,22.0,1.06461119651794,0.0,7.0,-1.03180003166199,4.0,7.0,2.14499998092651,1.0,0.0,29.9531002044678
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,6.0,0.0,1.89999997615814,12.0,4.58302450180054,0.0,0.0,2.14079999923706,0.0,8.0,1.97000002861023,6.0,6.0,40.3881988525391
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,5.0,1.78999996185303,15.0,0.947507560253143,1.0,4.0,-0.973399996757507,2.0,4.0,0.851000010967255,0.0,0.0,18.9986991882324
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,6.0,2.0,1.89999997615814,16.0,0.0122766401618719,2.0,0.0,-0.110799998044968,1.0,10.0,0.697000026702881,10.0,6.0,39.2406005859375
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,0.0,6.0,1.89999997615814,16.0,0.00839055981487036,0.0,5.0,-0.0916000008583069,2.0,5.0,0.690999984741211,1.0,0.0,26.2418003082275
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,0.0,7.0,2.00999999046326,29.0,0.133809641003609,1.0,2.0,-0.365799993276596,4.0,13.0,2.95799994468689,4.0,0.0,42.7302017211914
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,6.0,2.0,2.00999999046326,14.0,0.855995059013367,0.0,0.0,0.92519998550415,1.0,9.0,0.757000029087067,8.0,6.0,36.157398223877
-InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,1.0,6.0,10.0,3.10999989509583,44.0,4.7489128112793,1.0,10.0,-2.17919993400574,9.0,17.0,5.94299983978271,7.0,6.0,67.342399597168
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,0.0,9.0,2.00999999046326,21.0,1.24322497844696,0.0,3.0,1.11500000953674,3.0,8.0,1.59700000286102,5.0,0.0,35.9161987304688
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,6.0,0.0,2.33999991416931,18.0,5.27253437042236,0.0,0.0,2.29620003700256,0.0,8.0,2.8659999370575,6.0,6.0,39.5197982788086
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,6.0,4.0,2.33999991416931,21.0,1.57577812671661,1.0,3.0,1.25530004501343,3.0,10.0,1.61300003528595,7.0,6.0,48.4429016113281
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,6.0,5.0,2.23000001907349,30.0,0.413577616214752,1.0,0.0,0.643100023269653,4.0,15.0,2.27300000190735,11.0,6.0,61.6697998046875
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,0.0,10.0,2.33999991416931,28.0,2.58502078056335,0.0,9.0,-1.60780000686646,6.0,9.0,3.28299999237061,1.0,0.0,35.7762985229492
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,6.0,2.0,2.00999999046326,17.0,0.300632894039154,1.0,0.0,0.54830002784729,1.0,9.0,0.902999997138977,7.0,6.0,39.4080009460449
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,0.0,9.0,2.23000001907349,27.0,4.51732492446899,1.0,8.0,-2.12540006637573,6.0,8.0,3.12700009346008,0.0,0.0,30.6450996398926
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,6.0,3.0,1.89999997615814,16.0,4.60102510452271,0.0,0.0,2.14499998092651,1.0,12.0,1.75899994373322,8.0,6.0,41.1487998962402
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,6.0,2.0,2.55999994277954,24.0,2.64387607574463,0.0,2.0,1.62600004673004,2.0,10.0,3.79399991035461,6.0,6.0,49.2165985107422
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,6.0,0.0,1.78999996185303,12.0,6.2975902557373,0.0,0.0,2.50950002670288,0.0,9.0,2.54699993133545,6.0,6.0,45.1044006347656
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,6.0,5.0,2.45000004768372,26.0,2.80629515647888,0.0,2.0,1.67519998550415,3.0,11.0,2.40700006484985,7.0,6.0,53.1624984741211
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,6.0,2.0,2.11999988555908,17.0,0.407682240009308,1.0,0.0,0.638499975204468,1.0,8.0,0.998000025749207,7.0,6.0,39.280200958252
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,0.0,7.0,1.78999996185303,15.0,0.223728999495506,0.0,5.0,-0.47299998998642,2.0,6.0,0.231000006198883,1.0,0.0,26.0900001525879
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,6.0,2.0,1.67999994754791,16.0,0.634412229061127,1.0,0.0,-0.796500027179718,1.0,10.0,1.65299999713898,10.0,6.0,7.10790014266968
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,0.0,7.0,2.00999999046326,22.0,3.38192105293274,1.0,6.0,-1.83899998664856,4.0,6.0,1.92200005054474,0.0,0.0,26.4794006347656
-InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,0.0,2.0,3.44000005722046,52.0,3.8734176158905,1.0,2.0,1.96809995174408,2.0,24.0,6.31599998474121,3.0,0.0,89.8181991577148
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,6.0,0.0,1.46000003814697,14.0,3.06950402259827,2.0,0.0,1.75199997425079,0.0,12.0,3.39100003242493,8.0,6.0,53.0316009521484
-InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,6.0,8.0,2.67000007629395,37.0,,0.0,2.0,,5.0,14.0,4.56099987030029,6.0,6.0,
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,0.0,0.0,2.23000001907349,17.0,0.184212639927864,0.0,0.0,0.429199993610382,0.0,8.0,2.99699997901917,2.0,0.0,29.6931991577148
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,7.0,2.00999999046326,21.0,0.0197121594101191,0.0,3.0,0.140400007367134,4.0,6.0,2.74300003051758,0.0,0.0,34.8385009765625
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0,5.0,1.57000005245209,11.0,0.000445209996541962,0.0,0.0,0.0210999995470047,1.0,4.0,0.24099999666214,3.0,0.0,17.4127998352051
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,6.0,0.0,2.33999991416931,22.0,4.75022029876709,1.0,0.0,2.17950010299683,0.0,10.0,1.70000004768372,7.0,6.0,45.407299041748
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,0.0,6.0,1.89999997615814,14.0,0.135350406169891,1.0,5.0,0.367900013923645,1.0,5.0,0.386999994516373,2.0,0.0,24.4908008575439
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.0,6.0,1.89999997615814,16.0,0.0180364903062582,0.0,4.0,-0.134299993515015,2.0,5.0,1.44900000095367,1.0,0.0,24.4582996368408
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,6.0,3.0,1.67999994754791,18.0,0.464305967092514,1.0,0.0,-0.681400001049042,2.0,12.0,1.19200003147125,12.0,6.0,10.3273000717163
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,6.0,2.0,2.23000001907349,20.0,0.101124003529549,1.0,2.0,0.317999988794327,1.0,9.0,1.39100003242493,7.0,6.0,43.6360015869141
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,0.0,7.0,2.00999999046326,19.0,0.255631357431412,1.0,6.0,-0.505599975585938,3.0,6.0,1.47300004959106,2.0,0.0,29.3173007965088
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,6.0,11.0,1.89999997615814,34.0,15.8834133148193,0.0,2.0,3.98539996147156,8.0,18.0,4.23000001907349,6.0,6.0,92.4509963989258
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,6.0,0.0,2.00999999046326,13.0,0.706104099750519,1.0,0.0,0.840300023555756,0.0,7.0,0.945999979972839,7.0,6.0,32.5612983703613
-InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.0,0.0,16.0,3.0,42.0,13.7003622055054,1.0,12.0,3.7014000415802,7.0,15.0,4.28999996185303,2.0,0.0,73.6714019775391
-InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,6.0,4.0,2.23000001907349,33.0,8.86669731140137,0.0,0.0,2.97769999504089,3.0,18.0,3.79500007629395,6.0,6.0,137.143600463867
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,6.0,2.11999988555908,16.0,5.32594060897827,0.0,4.0,2.30780005455017,1.0,5.0,2.74000000953674,4.0,0.0,28.8584003448486
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,0.0,0.0,1.67999994754791,15.0,0.30969226360321,1.0,0.0,-0.556500017642975,0.0,6.0,0.0209999997168779,0.0,0.0,23.1618003845215
-InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0,6.0,7.0,2.45000004768372,42.0,1.02697956562042,1.0,3.0,-1.01339995861053,9.0,19.0,1.1710000038147,9.0,6.0,77.3302001953125
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,6.0,2.0,1.78999996185303,16.0,0.0571210011839867,0.0,0.0,-0.238999992609024,2.0,11.0,2.33400011062622,11.0,6.0,9.17969989776611
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,6.0,2.0,2.33999991416931,18.0,2.2943160533905,0.0,2.0,1.51470005512238,1.0,8.0,2.93799996376038,6.0,6.0,40.0862007141113
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,0.0,7.0,2.00999999046326,19.0,0.255631357431412,1.0,6.0,-0.505599975585938,3.0,6.0,1.47300004959106,2.0,0.0,29.3173007965088
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,0.0,3.0,1.78999996185303,22.0,0.0519384108483791,0.0,2.0,0.227899998426437,2.0,8.0,1.84599995613098,0.0,0.0,33.1856002807617
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,0.0,5.0,1.57000005245209,14.0,1.43448531627655,2.0,3.0,-1.19770002365112,1.0,4.0,-0.814999997615814,0.0,0.0,20.7954998016357
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,8.0,2.33999991416931,22.0,9.68703365325928,0.0,6.0,3.11240005493164,1.0,7.0,3.12800002098083,4.0,0.0,40.2053985595703
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,6.0,0.0,1.67999994754791,14.0,1.02941310405731,2.0,0.0,1.01460003852844,0.0,10.0,2.23699998855591,8.0,6.0,43.5992012023926
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,6.0,3.0,2.33999991416931,23.0,1.78302609920502,1.0,2.0,1.33529996871948,2.0,10.0,1.81299996376038,7.0,6.0,47.8559989929199
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,1.0,0.0,18.0,2.55999994277954,44.0,1.28867900371552,0.0,10.0,-1.13520002365112,13.0,17.0,3.76999998092651,3.0,0.0,59.1324005126953
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,5.0,1.57000005245209,7.0,0.0108576398342848,0.0,3.0,0.10419999808073,0.0,4.0,-0.657000005245209,2.0,0.0,16.9463996887207
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,0.0,0.0,2.45000004768372,25.0,0.728291571140289,0.0,0.0,-0.853399991989136,0.0,13.0,1.84200000762939,2.0,0.0,42.521800994873
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,6.0,3.0,1.67999994754791,14.0,0.486785292625427,0.0,0.0,0.697700023651123,1.0,10.0,2.77900004386902,9.0,6.0,8.50139999389648
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,6.0,2.0,1.57000005245209,16.0,0.00272484007291496,1.0,0.0,-0.0522000007331371,1.0,11.0,1.74899995326996,10.0,6.0,12.72350025177
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,4.0,1.46000003814697,9.0,0.0197683591395617,1.0,2.0,-0.140599995851517,0.0,3.0,0.577000021934509,3.0,0.0,15.2531995773315
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,6.0,2.0,1.89999997615814,15.0,0.674040973186493,1.0,0.0,0.820999979972839,1.0,10.0,1.35500001907349,9.0,6.0,42.3512992858887
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,0.0,11.0,2.45000004768372,34.0,8.94608116149902,1.0,10.0,-2.9909999370575,8.0,10.0,4.19799995422363,0.0,0.0,38.1258010864258
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,0.0,9.0,2.23000001907349,23.0,0.716562271118164,1.0,8.0,-0.846499979496002,4.0,8.0,2.35999989509583,2.0,0.0,31.2717990875244
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,2.0,0.0,14.0,2.77999997138977,43.0,14.8610248565674,1.0,13.0,-3.85500001907349,11.0,13.0,5.90500020980835,0.0,0.0,46.8605995178223
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,12.0,3.0,2.33999991416931,25.0,0.0402804911136627,0.0,0.0,-0.200699999928474,3.0,17.0,4.78200006484985,16.0,12.0,4.5048999786377
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,0.0,7.0,2.00999999046326,17.0,0.0495062507688999,1.0,5.0,0.222499996423721,1.0,6.0,0.763000011444092,2.0,0.0,27.1746006011963
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,0.0,5.0,1.78999996185303,16.0,1.59516894817352,1.0,4.0,-1.26300001144409,2.0,4.0,0.783999979496002,0.0,0.0,20.6562004089355
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,6.0,0.0,1.89999997615814,12.0,5.33055734634399,0.0,0.0,2.30879998207092,0.0,8.0,2.32200002670288,6.0,6.0,46.0242004394531
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,1.24000000953674,5.0,0.51609855890274,0.0,0.0,0.718400001525879,0.0,3.0,3.68799996376038,0.0,0.0,45.6068992614746
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,6.0,1.24000000953674,9.0,1.26202750205994,2.0,2.0,1.12339997291565,1.0,5.0,0.976999998092651,3.0,0.0,23.8766002655029
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,1.89999997615814,21.0,0.301950246095657,1.0,0.0,-0.549499988555908,0.0,8.0,0.34400001168251,0.0,0.0,32.9366989135742
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,0.0,9.0,2.23000001907349,28.0,2.96390652656555,1.0,5.0,1.72160005569458,2.0,8.0,2.77500009536743,0.0,0.0,41.8714981079102
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,6.0,2.0,2.00999999046326,19.0,0.00214368989691138,1.0,0.0,-0.0463000014424324,2.0,11.0,0.58899998664856,10.0,6.0,44.2785987854004
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,6.0,3.0,2.00999999046326,19.0,2.62828946113586,1.0,0.0,1.62119996547699,1.0,11.0,1.21899998188019,9.0,6.0,49.1105003356934
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,6.0,0.0,2.45000004768372,21.0,7.52185487747192,0.0,0.0,2.74259996414185,0.0,9.0,3.25799989700317,6.0,6.0,43.8017997741699
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,0.0,9.0,2.00999999046326,21.0,1.1972736120224,0.0,3.0,1.09420001506805,4.0,8.0,1.61099994182587,5.0,0.0,35.3437995910645
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,0.0,10.0,2.11999988555908,26.0,1.36960208415985,0.0,6.0,-1.17030000686646,6.0,9.0,2.72900009155273,3.0,0.0,33.9734001159668
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,6.0,3.0,1.46000003814697,16.0,0.00868623983114958,0.0,0.0,-0.0931999981403351,2.0,12.0,2.5699999332428,12.0,6.0,5.77159976959229
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,5.0,1.57000005245209,11.0,2.28856372833252,0.0,3.0,1.51279997825623,2.0,4.0,2.7739999294281,0.0,0.0,29.534200668335
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,6.0,3.0,2.00999999046326,16.0,0.534214794635773,0.0,2.0,-0.73089998960495,1.0,9.0,-0.24600000679493,8.0,6.0,36.9365997314453
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,1.78999996185303,11.0,0.233965694904327,0.0,0.0,-0.483700007200241,0.0,5.0,0.757000029087067,3.0,0.0,18.8031997680664
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,6.0,7.0,2.77999997138977,42.0,0.0384944416582584,0.0,4.0,-0.196199998259544,10.0,20.0,3.22399997711182,12.0,6.0,73.9672012329102
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,6.0,4.0,2.11999988555908,19.0,1.11957561969757,0.0,0.0,1.05809998512268,2.0,12.0,0.310999989509583,11.0,6.0,46.7025985717773
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,0.0,16.0,1.67999994754791,31.0,3.3441436290741,0.0,2.0,1.8286999464035,9.0,15.0,1.37399995326996,10.0,0.0,51.3498992919922
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,6.0,3.0,1.67999994754791,17.0,1.03836095333099,1.0,0.0,1.01900005340576,1.0,12.0,1.32000005245209,7.0,6.0,39.847900390625
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,6.0,3.0,1.78999996185303,16.0,3.47300505638123,2.0,0.0,1.86360001564026,1.0,11.0,1.90900003910065,9.0,6.0,47.6445007324219
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,0.0,4.0,1.67999994754791,13.0,0.950625002384186,1.0,3.0,-0.975000023841858,1.0,3.0,0.215000003576279,0.0,0.0,17.7446002960205
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,6.0,0.0,2.00999999046326,16.0,2.74034905433655,1.0,0.0,1.6554000377655,0.0,9.0,1.49300003051758,7.0,6.0,41.5595016479492
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,6.0,2.0,1.57000005245209,17.0,1.57954621315002,2.0,0.0,-1.25680005550385,1.0,11.0,1.54799997806549,11.0,6.0,9.67249965667725
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,0.0,4.0,1.46000003814697,11.0,1.40896904468536,2.0,2.0,-1.18700003623962,1.0,3.0,-1.27499997615814,0.0,0.0,16.2110996246338
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,6.0,6.0,2.55999994277954,28.0,2.75427222251892,1.0,4.0,1.65960001945496,3.0,12.0,2.61899995803833,6.0,6.0,55.3855018615723
-InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,0.0,16.0,2.33999991416931,36.0,0.910116016864777,0.0,4.0,-0.953999996185303,10.0,15.0,2.92600011825562,8.0,0.0,55.6199989318848
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,1.0,0.0,17.0,2.23000001907349,44.0,2.68304395675659,0.0,4.0,-1.63800001144409,12.0,16.0,3.35999989509583,5.0,0.0,60.3110008239746
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,6.0,5.0,2.45000004768372,25.0,0.0837523564696312,0.0,4.0,0.289400011301041,4.0,11.0,2.61700010299683,7.0,6.0,48.3367004394531
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,6.0,6.0,1.89999997615814,24.0,3.32734084129333,1.0,0.0,1.82410001754761,2.0,14.0,2.31599998474121,10.0,6.0,62.086799621582
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,0.0,5.0,1.57000005245209,15.0,3.11381316184998,2.0,3.0,-1.76460003852844,2.0,4.0,-0.984000027179718,0.0,0.0,20.7801990509033
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,0.0,0.0,2.23000001907349,25.0,2.38795208930969,0.0,0.0,1.54530000686646,0.0,9.0,2.27999997138977,0.0,0.0,38.0587005615234
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,0.0,6.0,1.67999994754791,14.0,0.875721633434296,0.0,4.0,0.935800015926361,3.0,5.0,2.45600008964539,0.0,0.0,26.4787998199463
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,6.0,2.0,2.23000001907349,20.0,0.0536385588347912,0.0,2.0,-0.231600001454353,1.0,9.0,0.785000026226044,6.0,6.0,40.9931983947754
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,0.0,8.0,2.11999988555908,20.0,1.06523036956787,1.0,5.0,1.0320999622345,1.0,7.0,1.05999994277954,2.0,0.0,32.6320991516113
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,6.0,3.0,1.78999996185303,14.0,0.00217155995778739,0.0,0.0,-0.0465999990701675,1.0,9.0,2.89400005340576,9.0,6.0,2.88579988479614
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,1.0,0.0,13.0,2.67000007629395,36.0,6.10682964324951,0.0,12.0,-2.47119998931885,9.0,12.0,5.40500020980835,1.0,0.0,42.8508987426758
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,6.0,2.0,2.00999999046326,19.0,0.00214368989691138,1.0,0.0,-0.0463000014424324,2.0,11.0,1.01800000667572,10.0,6.0,44.2785987854004
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,6.0,2.0,1.35000002384186,17.0,0.306362241506577,1.0,0.0,-0.55349999666214,2.0,13.0,2.46499991416931,13.0,6.0,8.33619976043701
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,12.0,0.0,2.55999994277954,21.0,0.534068644046783,0.0,0.0,0.730799973011017,1.0,13.0,1.79499995708466,12.0,12.0,55.9019012451172
-InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,0.0,5.0,2.00999999046326,34.0,,1.0,5.0,,4.0,16.0,2.61400008201599,8.0,0.0,
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,6.0,0.0,2.23000001907349,17.0,0.764050781726837,0.0,0.0,0.874100029468536,0.0,10.0,1.067999958992,7.0,6.0,39.8465003967285
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,12.0,3.0,2.55999994277954,26.0,2.28070402145386,1.0,0.0,1.51020002365112,3.0,17.0,2.125,16.0,12.0,67.9163970947266
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,6.0,2.0,1.89999997615814,19.0,0.165160953998566,1.0,0.0,0.406399995088577,2.0,12.0,1.34200000762939,10.0,6.0,51.812801361084
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,6.0,2.0,2.11999988555908,22.0,0.0116208400577307,1.0,0.0,-0.107799999415874,2.0,12.0,1.19900000095367,10.0,6.0,48.7551002502441
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,0.0,5.0,1.57000005245209,9.0,2.30493116378784,0.0,3.0,1.51820003986359,1.0,4.0,2.09899997711182,2.0,0.0,25.2765998840332
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,0.0,8.0,2.11999988555908,25.0,4.52412891387939,1.0,7.0,-2.12700009346008,5.0,7.0,2.4909999370575,0.0,0.0,29.3910007476807
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,6.0,0.0,2.11999988555908,17.0,0.426539599895477,1.0,0.0,0.65310001373291,0.0,8.0,0.926999986171722,7.0,6.0,38.7876014709473
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,6.0,3.0,2.11999988555908,19.0,0.0589518398046494,1.0,2.0,-0.242799997329712,1.0,10.0,0.119000002741814,9.0,6.0,44.0559005737305
-InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.0,6.0,5.0,2.45000004768372,32.0,6.51474571228027,1.0,0.0,2.5524001121521,3.0,15.0,3.13299989700317,10.0,6.0,63.434398651123
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,6.0,4.0,1.89999997615814,20.0,0.00861184019595385,2.0,0.0,0.092799998819828,2.0,12.0,0.936999976634979,11.0,6.0,44.9351005554199
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,0.0,5.0,1.78999996185303,16.0,0.971604466438293,1.0,4.0,-0.985700011253357,1.0,4.0,0.675000011920929,0.0,0.0,22.3290004730225
-InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,6.0,3.0,1.89999997615814,15.0,,0.0,0.0,,1.0,9.0,2.18499994277954,9.0,6.0,
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,6.0,2.0,1.67999994754791,16.0,0.255328088998795,0.0,0.0,0.505299985408783,2.0,12.0,2.4300000667572,11.0,6.0,14.7952995300293
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,6.0,5.0,2.11999988555908,23.0,0.0743652880191803,1.0,2.0,0.272700011730194,3.0,12.0,0.601000010967255,10.0,6.0,49.567699432373
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,6.0,3.0,1.89999997615814,17.0,0.317081600427628,3.0,0.0,0.563099980354309,1.0,10.0,1.31400001049042,10.0,6.0,39.8176002502441
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,0.0,11.0,2.45000004768372,31.0,3.59405755996704,0.0,10.0,-1.89579999446869,7.0,10.0,3.85199999809265,1.0,0.0,38.6879005432129
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,6.0,3.0,1.89999997615814,17.0,4.2435998916626,0.0,2.0,2.05999994277954,1.0,12.0,2.34200000762939,8.0,6.0,54.6547012329102
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,6.0,0.0,2.00999999046326,15.0,6.69360399246216,0.0,0.0,2.58719992637634,0.0,9.0,2.36199998855591,6.0,6.0,44.6702003479004
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,6.0,2.0,1.78999996185303,16.0,0.0571210011839867,0.0,0.0,-0.238999992609024,2.0,11.0,2.54500007629395,11.0,6.0,9.17969989776611
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,0.0,3.0,1.78999996185303,24.0,1.18265628814697,2.0,2.0,-1.08749997615814,2.0,9.0,-1.30900001525879,0.0,0.0,38.6932983398438
-InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,6.0,4.0,2.23000001907349,25.0,,0.0,0.0,,1.0,10.0,3.46499991416931,7.0,6.0,
-InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,0.0,7.0,3.54999995231628,55.0,6.27151870727539,1.0,5.0,2.50430011749268,4.0,22.0,7.24399995803833,2.0,0.0,89.8442993164062
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,6.0,5.0,2.11999988555908,22.0,0.821379661560059,1.0,2.0,0.906300008296967,3.0,12.0,1.65199995040894,10.0,6.0,47.6234016418457
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,0.0,4.0,1.67999994754791,8.0,0.0999824404716492,1.0,3.0,0.316199988126755,0.0,3.0,-0.231000006198883,2.0,0.0,15.0410003662109
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,12.0,2.0,2.77999997138977,24.0,4.6302433013916,0.0,0.0,2.15179991722107,2.0,15.0,2.26600003242493,14.0,12.0,64.8173980712891
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,6.0,0.0,1.67999994754791,13.0,4.83296251296997,1.0,0.0,2.19840002059937,0.0,10.0,2.99399995803833,7.0,6.0,55.1638984680176
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,6.0,0.0,2.11999988555908,12.0,1.96953153610229,0.0,0.0,1.40339994430542,0.0,6.0,2.08200001716614,6.0,6.0,30.9557991027832
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,4.0,1.46000003814697,9.0,0.0943718403577805,1.0,2.0,0.307200014591217,1.0,3.0,0.266000002622604,0.0,0.0,17.6046009063721
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,6.0,7.0,2.45000004768372,25.0,5.20843696594238,0.0,3.0,2.28220009803772,4.0,13.0,1.80599999427795,6.0,6.0,55.1688003540039
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,0.0,10.0,1.24000000953674,10.0,13.2059564590454,0.0,4.0,3.6340000629425,1.0,9.0,4.4520001411438,4.0,0.0,50.6963996887207
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,0.0,9.0,2.23000001907349,27.0,7.0639009475708,0.0,3.0,2.65779995918274,2.0,8.0,3.41100001335144,0.0,0.0,46.7944984436035
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,0.0,10.0,2.11999988555908,26.0,0.266565680503845,0.0,6.0,-0.516300022602081,6.0,9.0,2.62400007247925,3.0,0.0,35.464900970459
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,0.0,7.0,2.00999999046326,21.0,0.606996834278107,1.0,5.0,-0.779100000858307,2.0,6.0,1.51699995994568,0.0,0.0,28.2206993103027
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,0.0,8.0,1.89999997615814,20.0,1.03571331501007,1.0,6.0,-1.01769995689392,4.0,7.0,1.87999999523163,3.0,0.0,26.4020004272461
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,6.0,4.0,2.00999999046326,26.0,0.0262764096260071,1.0,0.0,-0.162100002169609,4.0,15.0,0.460999995470047,13.0,6.0,56.0421981811523
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,0.0,6.0,1.89999997615814,16.0,0.23078416287899,0.0,4.0,0.480399996042252,1.0,5.0,0.731000006198883,1.0,0.0,25.8570003509521
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.0,6.0,1.67999994754791,14.0,0.0737122520804405,0.0,2.0,0.271499991416931,2.0,5.0,0.663999974727631,3.0,0.0,21.706600189209
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,7.0,2.00999999046326,21.0,2.40064024925232,1.0,6.0,-1.54939997196198,4.0,6.0,1.9889999628067,0.0,0.0,24.8218994140625
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,6.0,2.0,2.33999991416931,19.0,6.12859535217285,0.0,2.0,2.47560000419617,2.0,10.0,2.72199988365173,8.0,6.0,48.9906005859375
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,6.0,5.0,2.55999994277954,28.0,3.48120975494385,1.0,4.0,1.86580002307892,2.0,12.0,3.28699994087219,7.0,6.0,55.3163986206055
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,0.0,13.0,2.67000007629395,37.0,6.10979509353638,0.0,12.0,-2.47180008888245,9.0,12.0,4.98999977111816,1.0,0.0,44.511100769043
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,0.0,9.0,2.23000001907349,27.0,1.58911240100861,1.0,7.0,-1.26059997081757,5.0,8.0,2.85500001907349,0.0,0.0,35.0635986328125
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,6.0,4.0,1.78999996185303,20.0,0.00125315994955599,0.0,0.0,-0.0353999994695187,3.0,13.0,2.2409999370575,12.0,6.0,14.8741998672485
-InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,6.0,5.0,1.78999996185303,33.0,1.33888041973114,2.0,0.0,-1.1570999622345,1.0,17.0,-0.279000014066696,6.0,6.0,35.7252006530762
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,0.0,4.0,1.46000003814697,12.0,2.18034744262695,2.0,2.0,-1.47660005092621,1.0,3.0,-1.34200000762939,0.0,0.0,17.8686008453369
-InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.0,6.0,0.0,2.23000001907349,26.0,0.413191825151443,1.0,0.0,-0.642799973487854,2.0,13.0,3.64199995994568,6.0,6.0,22.4853992462158
-InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0,6.0,4.0,1.78999996185303,29.0,3.9196081161499,1.0,4.0,1.97979998588562,4.0,17.0,4.05200004577637,13.0,6.0,91.2618026733398
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,6.0,3.0,1.67999994754791,17.0,1.03836095333099,1.0,0.0,1.01900005340576,1.0,12.0,1.32000005245209,7.0,6.0,39.847900390625
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,6.0,2.0,1.78999996185303,14.0,1.54853141307831,1.0,0.0,1.24440002441406,0.0,11.0,2.42199993133545,9.0,6.0,62.1787986755371
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,6.0,1.0,2.11999988555908,16.0,4.233717918396,0.0,0.0,2.0576000213623,0.0,10.0,1.63699996471405,8.0,6.0,44.9324989318848
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,0.0,0.0,1.67999994754791,13.0,1.35536158084869,0.0,0.0,1.16419994831085,0.0,6.0,2.30599999427795,0.0,0.0,32.1264991760254
-InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,12.0,3.0,2.45000004768372,33.0,13.5306262969971,2.0,3.0,3.67840003967285,2.0,22.0,4.97800016403198,7.0,12.0,95.1718978881836
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.0,5.0,1.78999996185303,15.0,0.0154256401583552,1.0,3.0,0.124200001358986,1.0,4.0,0.578999996185303,0.0,0.0,21.5445995330811
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,6.0,4.0,2.23000001907349,22.0,0.0277555603533983,1.0,3.0,-0.166600003838539,2.0,11.0,0.372000008821487,9.0,6.0,49.0793991088867
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,6.0,9.0,1.46000003814697,29.0,13.7522306442261,0.0,2.0,3.70840001106262,6.0,18.0,4.17500019073486,11.0,6.0,79.4259033203125
-InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,6.0,5.0,2.23000001907349,31.0,1.98584461212158,1.0,0.0,1.40919995307922,3.0,15.0,1.86500000953674,11.0,6.0,63.4287986755371
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,5.0,1.35000002384186,6.0,3.03735184669495,0.0,2.0,1.74279999732971,0.0,4.0,2.64199995994568,2.0,0.0,25.2621994018555
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,0.0,6.0,1.89999997615814,19.0,2.40560102462769,1.0,5.0,-1.55099999904633,3.0,5.0,1.35300004482269,0.0,0.0,23.5678005218506
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,6.0,0.0,1.89999997615814,11.0,0.079185962677002,0.0,0.0,-0.281399995088577,0.0,6.0,-0.0410000011324883,6.0,6.0,27.3862991333008
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,10.0,2.11999988555908,28.0,0.568817615509033,0.0,3.0,0.754199981689453,7.0,9.0,3.71399998664856,0.0,0.0,52.0564002990723
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,6.0,5.0,2.00999999046326,22.0,2.88490223884583,1.0,3.0,1.6985000371933,2.0,13.0,2.10400009155273,9.0,6.0,58.6402015686035
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,6.0,2.0,1.78999996185303,14.0,2.00732231140137,1.0,0.0,1.41680002212524,0.0,11.0,1.52999997138977,9.0,6.0,46.9721984863281
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,6.0,2.0,1.57000005245209,21.0,0.0189612898975611,1.0,0.0,0.137700006365776,3.0,15.0,1.36099994182587,13.0,6.0,27.659200668335
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,6.0,3.0,2.33999991416931,22.0,0.221276164054871,1.0,3.0,0.470400005578995,2.0,10.0,2.37100005149841,7.0,6.0,45.0168991088867
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,6.0,1.46000003814697,11.0,4.8651123046875,0.0,3.0,2.2056999206543,2.0,5.0,2.37899994850159,0.0,0.0,29.6690998077393
-InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,0.0,5.0,2.00999999046326,34.0,,1.0,5.0,,4.0,16.0,3.06900000572205,8.0,0.0,
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,6.0,2.0,1.89999997615814,14.0,1.6741771697998,0.0,0.0,1.29390001296997,1.0,10.0,1.12300002574921,8.0,6.0,40.8736000061035
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,0.0,12.0,2.55999994277954,37.0,10.7518405914307,1.0,11.0,-3.27900004386902,9.0,11.0,4.76700019836426,0.0,0.0,41.0373992919922
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,6.0,0.0,1.89999997615814,12.0,4.58302450180054,0.0,0.0,2.14079999923706,0.0,8.0,1.97000002861023,6.0,6.0,40.3881988525391
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,6.0,0.0,2.45000004768372,21.0,1.66952240467072,0.0,0.0,1.29209995269775,0.0,14.0,0.672999978065491,12.0,6.0,53.7331008911133
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,0.0,8.0,2.11999988555908,24.0,3.37603878974915,1.0,7.0,-1.83739995956421,5.0,7.0,2.55800008773804,0.0,0.0,27.7334995269775
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,6.0,1.0,2.00999999046326,19.0,0.831196904182434,1.0,0.0,0.911700010299683,0.0,11.0,0.25,9.0,6.0,42.168701171875
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,0.0,11.0,1.78999996185303,23.0,0.311363995075226,0.0,3.0,0.558000028133392,6.0,10.0,1.18900001049042,3.0,0.0,37.1136016845703
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,6.0,0.0,1.57000005245209,13.0,5.35968780517578,1.0,0.0,2.3150999546051,0.0,11.0,3.04299998283386,7.0,6.0,51.4261016845703
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,6.0,7.0,2.55999994277954,33.0,2.20017886161804,1.0,6.0,-1.48329997062683,6.0,14.0,3.05200004577637,8.0,6.0,57.7097015380859
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,12.0,0.0,2.67000007629395,23.0,3.09443283081055,0.0,0.0,1.75909996032715,2.0,14.0,2.16300010681152,13.0,12.0,62.1861000061035
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,0.0,11.0,2.23000001907349,30.0,2.99255394935608,0.0,4.0,-1.72990000247955,7.0,10.0,2.31599998474121,3.0,0.0,41.6621017456055
-InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,0.0,5.0,2.11999988555908,34.0,0.0541492886841297,2.0,4.0,-0.232700005173683,4.0,16.0,3.06900000572205,8.0,0.0,58.051399230957
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,6.0,3.0,2.00999999046326,16.0,1.26832640171051,2.0,0.0,1.12619996070862,1.0,9.0,1.38800001144409,9.0,6.0,38.212100982666
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,8.0,1.89999997615814,22.0,1.65276730060577,0.0,3.0,1.28559994697571,3.0,7.0,2.87599992752075,0.0,0.0,45.9776000976562
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,6.0,1.0,2.23000001907349,16.0,2.85238313674927,0.0,0.0,1.68889999389648,0.0,9.0,1.48199999332428,8.0,6.0,40.2163009643555
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,6.0,5.0,2.33999991416931,29.0,0.524320781230927,1.0,2.0,0.72409999370575,4.0,14.0,2.15799999237061,10.0,6.0,59.8418006896973
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,1.24000000953674,5.0,2.6153359413147,0.0,0.0,1.6172000169754,0.0,3.0,2.07399988174438,0.0,0.0,21.364200592041
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,6.0,2.0,2.11999988555908,17.0,0.0711288899183273,0.0,2.0,-0.266699999570847,1.0,8.0,0.39300000667572,6.0,6.0,36.8862991333008
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,0.0,1.67999994754791,16.0,0.118542492389679,2.0,0.0,-0.344300001859665,0.0,6.0,-0.174999997019768,0.0,0.0,24.4801998138428
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,6.0,7.0,2.77999997138977,42.0,0.0384944416582584,0.0,4.0,-0.196199998259544,10.0,20.0,3.43499994277954,12.0,6.0,73.9672012329102
-InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,6.0,5.0,1.78999996185303,32.0,0.860256254673004,2.0,2.0,-0.927500009536743,3.0,16.0,,10.0,6.0,37.1203994750977
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,0.0,9.0,1.78999996185303,19.0,0.391500502824783,1.0,3.0,0.625699996948242,4.0,8.0,0.00499999988824129,5.0,0.0,32.7098999023438
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,10.0,2.11999988555908,28.0,1.77902245521545,0.0,4.0,1.33379995822906,7.0,9.0,3.71399998664856,0.0,0.0,50.815601348877
-InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,12.0,3.0,2.45000004768372,28.0,0.0982822477817535,2.0,0.0,0.313499987125397,3.0,18.0,1.42200005054474,17.0,12.0,71.4662017822266
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,6.0,0.0,2.11999988555908,16.0,1.65559685230255,1.0,0.0,1.28670001029968,0.0,8.0,1.12699997425079,7.0,6.0,36.8432998657227
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,6.0,5.0,2.67000007629395,27.0,0.209306254982948,0.0,5.0,0.457500010728836,4.0,11.0,4.64499998092651,6.0,6.0,49.2346000671387
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,6.0,1.24000000953674,6.0,5.89906930923462,0.0,2.0,2.42880010604858,0.0,5.0,3.02600002288818,2.0,0.0,30.9454002380371
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,6.0,0.0,1.89999997615814,14.0,0.434808373451233,1.0,0.0,0.65939998626709,0.0,8.0,1.07700002193451,7.0,6.0,42.0397987365723
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,6.0,2.0,1.78999996185303,15.0,1.84334933757782,1.0,0.0,1.35769999027252,1.0,11.0,2.28399991989136,9.0,6.0,52.703498840332
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,10.0,1.46000003814697,20.0,0.946145296096802,1.0,0.0,0.972699999809265,3.0,9.0,1.63300001621246,6.0,0.0,40.3573989868164
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,6.0,2.0,2.33999991416931,23.0,2.62699270248413,0.0,0.0,1.62080001831055,1.0,10.0,1.95299994945526,7.0,6.0,48.8568992614746
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,6.0,1.24000000953674,8.0,5.75616073608398,0.0,2.0,2.39919996261597,1.0,5.0,2.57599997520447,0.0,0.0,30.7637996673584
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,1.0,0.0,10.0,2.55999994277954,28.0,0.599385619163513,0.0,10.0,0.774200022220612,7.0,9.0,5.2979998588562,2.0,0.0,40.8443984985352
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,6.0,0.0,1.89999997615814,13.0,1.46168100833893,1.0,0.0,1.20899999141693,0.0,8.0,1.31200003623962,7.0,6.0,37.2775001525879
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,6.0,3.0,1.89999997615814,17.0,3.67834043502808,0.0,0.0,1.91789996623993,2.0,12.0,1.52100002765656,8.0,6.0,41.2440986633301
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,0.0,2.0,1.78999996185303,25.0,0.584613144397736,0.0,2.0,0.764599978923798,2.0,13.0,-0.247999995946884,8.0,0.0,52.3466987609863
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,0.0,5.0,1.57000005245209,15.0,2.21206140518188,2.0,3.0,-1.48730003833771,1.0,4.0,-0.882000029087067,0.0,0.0,22.4529991149902
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,0.0,8.0,2.11999988555908,24.0,0.403352022171021,1.0,5.0,0.63510000705719,2.0,7.0,1.69400000572205,0.0,0.0,34.4981002807617
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,6.0,2.0,2.11999988555908,17.0,0.220430254936218,1.0,0.0,0.469500005245209,1.0,8.0,0.526000022888184,6.0,6.0,38.6699981689453
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,6.0,0.0,1.78999996185303,14.0,0.417186796665192,2.0,0.0,0.645900011062622,0.0,9.0,1.6599999666214,8.0,6.0,38.882999420166
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,8.0,1.89999997615814,20.0,0.35319247841835,0.0,4.0,-0.594299972057343,4.0,7.0,1.59099996089935,3.0,0.0,28.1501998901367
-InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0,12.0,4.0,3.10999989509583,37.0,7.46218490600586,0.0,3.0,2.73169994354248,4.0,20.0,3.33800005912781,15.0,12.0,85.1666030883789
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,0.0,5.0,2.23000001907349,25.0,0.961772501468658,0.0,3.0,-0.980700016021729,3.0,11.0,2.36100006103516,5.0,0.0,34.3196983337402
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,2.0,1.35000002384186,5.0,1.15111446380615,0.0,0.0,1.07290005683899,0.0,2.0,1.51900005340576,0.0,0.0,16.4382991790771
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0,6.0,4.0,2.11999988555908,21.0,1.32549166679382,1.0,3.0,-1.15129995346069,3.0,10.0,-0.381000012159348,6.0,6.0,41.2200012207031
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,6.0,2.0,1.89999997615814,14.0,3.0723078250885,0.0,0.0,1.75279998779297,1.0,10.0,1.58399999141693,8.0,6.0,45.4620018005371
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,0.0,8.0,1.89999997615814,23.0,0.0792422518134117,1.0,2.0,0.28150001168251,4.0,7.0,0.200000002980232,0.0,0.0,34.8680000305176
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,8.0,1.89999997615814,22.0,3.64733600616455,0.0,2.0,1.90980005264282,5.0,7.0,2.99799990653992,0.0,0.0,44.9924011230469
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,6.0,2.0,2.23000001907349,29.0,0.293655604124069,0.0,0.0,-0.541899979114532,4.0,15.0,1.3309999704361,11.0,6.0,60.4365997314453
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,0.0,7.0,2.00999999046326,19.0,1.69598531723022,0.0,4.0,1.30229997634888,1.0,6.0,0.931999981403351,1.0,0.0,29.8971996307373
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,6.0,3.0,1.67999994754791,14.0,0.667652428150177,0.0,0.0,0.817099988460541,1.0,10.0,2.72399997711182,9.0,6.0,104.348098754883
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,6.0,2.11999988555908,20.0,1.10124039649963,0.0,6.0,-1.04939997196198,3.0,5.0,3.75399994850159,0.0,0.0,23.4437999725342
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,1.0,0.0,14.0,2.77999997138977,40.0,7.61649608612061,0.0,13.0,-2.75979995727539,10.0,13.0,5.55900001525879,1.0,0.0,47.4226989746094
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,6.0,0.0,2.00999999046326,14.0,0.0427248887717724,1.0,0.0,0.206699997186661,0.0,7.0,0.535000026226044,7.0,6.0,34.5055999755859
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,0.0,0.0,2.45000004768372,27.0,0.939542472362518,0.0,0.0,0.969299972057343,0.0,12.0,2.12700009346008,1.0,0.0,43.7625007629395
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,12.0,2.0,2.45000004768372,23.0,0.845848083496094,0.0,0.0,0.919700026512146,2.0,16.0,0.896000027656555,14.0,12.0,68.782096862793
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,14.0,1.46000003814697,27.0,0.283662766218185,1.0,2.0,0.532599985599518,5.0,13.0,0.953999996185303,9.0,0.0,53.7678985595703
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,6.0,2.0,1.78999996185303,15.0,9.88976669311523,0.0,0.0,3.14479994773865,1.0,11.0,2.80200004577637,6.0,6.0,54.5499992370605
\ No newline at end of file
+SMILES,nHBDon,ALogP,nRotB,nAtomLC,XLogP,MLogP,nB,LipinskiFailures,AMR,nAtom,nAtomP,ALogp2,naAromAtom,nAromBond,nAtomLAC
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,1.0,0.961300015449524,2.0,3.0,2.83299994468689,2.67000007629395,13.0,0.0,60.601001739502,32.0,7.0,0.924097716808319,6.0,6.0,3.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,1.94780004024506,0.0,0.0,3.22399997711182,2.55999994277954,11.0,0.0,49.1528015136719,18.0,10.0,3.7939248085022,10.0,11.0,0.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.0,4.09600019454956,3.0,6.0,3.36500000953674,2.33999991416931,21.0,0.0,94.7104034423828,29.0,6.0,16.7772159576416,12.0,12.0,2.0
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,-0.776300013065338,6.0,9.0,4.93900012969971,2.23000001907349,8.0,0.0,36.6795997619629,26.0,0.0,0.602641701698303,0.0,0.0,8.0
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,1.0,-0.699299991130829,2.0,2.0,1.37100005149841,1.67999994754791,12.0,0.0,11.7442998886108,17.0,12.0,0.489020496606827,6.0,6.0,0.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.0,0.0842000022530556,2.0,2.0,2.11100006103516,2.23000001907349,18.0,0.0,64.2021026611328,29.0,8.0,0.00708964001387358,6.0,6.0,2.0
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,1.0,1.67340004444122,2.0,3.0,1.98300004005432,2.33999991416931,10.0,0.0,46.2430000305176,20.0,7.0,2.80026745796204,6.0,6.0,3.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,1.0,0.204099997878075,3.0,3.0,1.01199996471405,2.11999988555908,12.0,0.0,48.5723991394043,22.0,10.0,0.0416568107903004,6.0,6.0,2.0
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,1.0,-1.95070004463196,0.0,0.0,1.3289999961853,2.00999999046326,7.0,0.0,20.5205001831055,19.0,0.0,3.80523037910461,0.0,0.0,0.0
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,1.38409996032715,1.0,2.0,1.00699996948242,2.00999999046326,9.0,0.0,40.7458000183105,14.0,8.0,1.91573286056519,6.0,6.0,0.0
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,3.09439992904663,3.0,2.0,2.39199995994568,2.55999994277954,15.0,0.0,76.1539993286133,24.0,6.0,9.5753116607666,12.0,12.0,0.0
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,0.165000006556511,0.0,0.0,0.140000000596046,2.00999999046326,7.0,0.0,31.6683006286621,14.0,6.0,0.0272250007838011,6.0,6.0,0.0
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,1.0,,0.0,0.0,2.8989999294281,1.78999996185303,8.0,0.0,,17.0,0.0,,0.0,6.0,0.0
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,0.365399986505508,3.0,4.0,0.558000028133392,2.11999988555908,10.0,0.0,43.8916015625,20.0,7.0,0.133517161011696,6.0,6.0,2.0
+InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,-2.03069996833801,21.0,26.0,2.78999996185303,2.55999994277954,25.0,1.0,93.4414978027344,65.0,5.0,4.12374258041382,0.0,0.0,4.0
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,0.0182000007480383,3.0,2.0,0.910000026226044,2.11999988555908,12.0,0.0,49.3166007995605,22.0,10.0,0.000331240007653832,6.0,6.0,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,3.37639999389648,1.0,8.0,3.88199996948242,1.01999998092651,7.0,0.0,41.8779983520508,8.0,0.0,11.4000768661499,0.0,0.0,2.0
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,1.0,1.22920000553131,2.0,10.0,2.16799998283386,1.46000003814697,9.0,0.0,26.5454998016357,18.0,0.0,1.5109326839447,0.0,0.0,4.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,1.0,4.00790023803711,2.0,3.0,4.46000003814697,3.0,16.0,0.0,72.6567001342773,40.0,7.0,16.0632629394531,6.0,6.0,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,0.277200013399124,0.0,0.0,1.08299994468689,1.89999997615814,8.0,0.0,34.1668014526367,14.0,8.0,0.076839841902256,6.0,6.0,0.0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,1.40699994564056,1.0,3.0,2.63100004196167,1.78999996185303,11.0,0.0,19.7075996398926,16.0,9.0,1.97964894771576,6.0,6.0,0.0
+InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,2.0,0.091399997472763,2.0,0.0,-0.104000002145767,2.89000010490417,28.0,0.0,94.743797302246,41.0,9.0,0.00835395976901054,12.0,12.0,0.0
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.577199995517731,0.0,4.0,0.26800000667572,1.46000003814697,3.0,0.0,16.37619972229,6.0,2.0,0.3331598341465,0.0,0.0,2.0
+InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,2.0,-0.203099995851517,2.0,3.0,-0.569000005722046,1.67999994754791,12.0,0.0,40.9314994812012,17.0,12.0,0.0412496104836464,6.0,6.0,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,1.85249996185303,1.0,0.0,2.57100009918213,2.67000007629395,14.0,0.0,61.0769004821777,23.0,13.0,3.43175625801086,12.0,12.0,0.0
+InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,0.924300014972687,2.0,5.0,0.833999991416931,1.35000002384186,4.0,0.0,22.2912998199463,9.0,0.0,0.854330480098724,0.0,0.0,0.0
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,1.39269995689392,2.0,3.0,2.42300009727478,2.45000004768372,11.0,0.0,49.0773010253906,23.0,8.0,1.93961334228516,6.0,6.0,3.0
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,-0.000899999984540045,3.0,8.0,2.52600002288818,2.11999988555908,7.0,0.0,32.9935989379883,22.0,1.0,8.10000017281709e-07,0.0,0.0,5.0
+InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,1.0,-1.3811000585556,9.0,9.0,4.56300020217896,2.89000010490417,19.0,0.0,73.2116012573242,44.0,10.0,1.90743720531464,6.0,6.0,8.0
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,0.375699996948242,2.0,5.0,2.66300010681152,1.78999996185303,4.0,0.0,25.0331993103027,14.0,0.0,0.141150489449501,0.0,0.0,4.0
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,-0.57940000295639,7.0,11.0,3.02099990844727,2.23000001907349,10.0,0.0,38.6211013793945,27.0,5.0,0.335704356431961,0.0,0.0,6.0
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,2.0,-0.0348000004887581,1.0,4.0,1.442999958992,2.33999991416931,12.0,0.0,50.8577003479004,34.0,0.0,0.00121103995479643,0.0,0.0,3.0
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,1.5786999464035,2.0,0.0,1.97300004959106,2.45000004768372,16.0,0.0,62.4416999816895,23.0,13.0,2.4922935962677,12.0,12.0,0.0
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,-0.682299971580505,3.0,6.0,1.72500002384186,1.89999997615814,5.0,0.0,22.5650005340576,16.0,1.0,0.465533286333084,0.0,0.0,5.0
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,1.0,-0.597899973392487,3.0,3.0,2.49000000953674,1.78999996185303,13.0,0.0,18.7175006866455,23.0,11.0,0.357484400272369,6.0,6.0,2.0
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,0.256999999284744,7.0,10.0,3.71399998664856,2.11999988555908,9.0,0.0,48.0512008666992,28.0,0.0,0.0660490021109581,0.0,0.0,6.0
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,0.663699984550476,1.0,4.0,2.09400010108948,1.67999994754791,3.0,0.0,22.1215991973877,11.0,0.0,0.440497696399689,0.0,0.0,3.0
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,-1.72800004482269,0.0,0.0,3.41400003433228,2.11999988555908,6.0,0.0,17.4696006774902,18.0,0.0,2.98598408699036,0.0,0.0,0.0
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,0.120800003409386,0.0,4.0,0.284000009298325,1.67999994754791,3.0,0.0,16.6464996337891,9.0,1.0,0.0145926401019096,0.0,0.0,3.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,0.726499974727631,0.0,0.0,0.824000000953674,1.67999994754791,8.0,0.0,33.8956985473633,12.0,7.0,0.527802228927612,6.0,6.0,0.0
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,1.72479999065399,4.0,7.0,2.15199995040894,2.55999994277954,14.0,0.0,61.4402008056641,31.0,9.0,2.97493505477905,6.0,6.0,2.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.981800019741058,1.0,6.0,1.32000005245209,1.89999997615814,5.0,0.0,26.8162994384766,18.0,0.0,0.963931262493134,0.0,0.0,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,1.0,1.35010004043579,2.0,2.0,2.50799989700317,2.45000004768372,16.0,0.0,62.1725006103516,25.0,15.0,1.82276999950409,12.0,12.0,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,2.02369999885559,2.0,6.0,1.47800004482269,1.67999994754791,5.0,0.0,29.5827007293701,12.0,2.0,4.09536170959473,0.0,0.0,3.0
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,1.96410000324249,11.0,19.0,2.00699996948242,1.57000005245209,18.0,1.0,77.2726974487305,38.0,4.0,3.85768890380859,0.0,0.0,4.0
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,-0.850000023841858,0.0,0.0,4.76599979400635,2.55999994277954,12.0,0.0,40.4035987854004,26.0,0.0,0.722500026226044,0.0,0.0,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,-1.01300001144409,5.0,10.0,1.36600005626678,2.11999988555908,9.0,0.0,33.1419982910156,22.0,2.0,1.02616894245148,0.0,0.0,8.0
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,1.69130003452301,1.0,3.0,1.76499998569489,2.00999999046326,11.0,0.0,49.9384994506836,17.0,8.0,2.86049580574036,6.0,6.0,2.0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,-0.743799984455109,3.0,7.0,1.57599997520447,2.00999999046326,6.0,0.0,27.0415000915527,19.0,1.0,0.553238451480865,0.0,0.0,6.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.0,1.49279999732971,2.0,0.0,1.89400005340576,2.67000007629395,14.0,0.0,63.867000579834,24.0,13.0,2.2284517288208,12.0,12.0,0.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,1.0,2.17950010299683,0.0,0.0,1.70000004768372,2.33999991416931,10.0,0.0,45.407299041748,22.0,7.0,4.75022029876709,6.0,6.0,0.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,3.03049993515015,9.0,14.0,4.16699981689453,1.67999994754791,13.0,0.0,72.6323013305664,33.0,4.0,9.18393039703369,0.0,0.0,2.0
+InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,1.0,-0.217399999499321,1.0,0.0,2.51300001144409,2.67000007629395,14.0,0.0,51.6875991821289,29.0,6.0,0.0472627617418766,6.0,6.0,0.0
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,2.34270000457764,3.0,10.0,0.866999983787537,2.33999991416931,9.0,0.0,40.3272018432617,19.0,2.0,5.48824310302734,0.0,0.0,3.0
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,2.0,-0.504800021648407,3.0,6.0,-0.462000012397766,1.67999994754791,5.0,0.0,25.2794990539551,17.0,0.0,0.25482302904129,0.0,0.0,2.0
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,1.81459999084473,1.0,6.0,3.00399994850159,2.11999988555908,5.0,0.0,32.1021995544434,16.0,4.0,3.29277324676514,0.0,0.0,6.0
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,3.24839997291565,3.0,10.0,3.66599988937378,2.11999988555908,9.0,0.0,54.5880012512207,28.0,0.0,10.5521020889282,0.0,0.0,3.0
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,2.1085000038147,3.0,2.0,2.5090000629425,2.45000004768372,18.0,0.0,76.6922988891602,25.0,15.0,4.44577217102051,12.0,12.0,0.0
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,1.0,-0.451200008392334,3.0,4.0,2.52900004386902,2.45000004768372,11.0,0.0,49.8727989196777,26.0,7.0,0.203581437468529,6.0,6.0,4.0
+InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0,1.90750002861023,8.0,12.0,2.86299991607666,2.55999994277954,18.0,0.0,70.6763000488281,36.0,6.0,3.63855624198914,6.0,6.0,3.0
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,-1.71480000019073,13.0,18.0,3.34800004959106,2.55999994277954,17.0,1.0,60.3731994628906,44.0,3.0,2.94053912162781,0.0,0.0,6.0
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,1.59270000457764,3.0,9.0,1.7960000038147,2.23000001907349,8.0,0.0,39.8740997314453,23.0,2.0,2.53669333457947,0.0,0.0,7.0
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,-0.488299995660782,5.0,8.0,4.36999988555908,2.11999988555908,7.0,0.0,33.7680015563965,23.0,0.0,0.23843689262867,0.0,0.0,7.0
+InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,1.0,-1.25759994983673,8.0,9.0,5.78499984741211,3.0,16.0,1.0,62.486499786377,40.0,7.0,1.5815577507019,6.0,6.0,9.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,0.321799993515015,1.0,4.0,0.61599999666214,2.00999999046326,11.0,0.0,45.7897987365723,20.0,10.0,0.103555239737034,6.0,6.0,2.0
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.415300011634827,2.0,6.0,1.66400003433228,1.89999997615814,5.0,0.0,25.1109008789062,16.0,1.0,0.172474086284637,0.0,0.0,4.0
+InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.0,-0.635200023651123,4.0,6.0,2.51799988746643,2.89000010490417,23.0,0.0,82.0260009765625,40.0,15.0,0.403479039669037,6.0,6.0,5.0
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,1.0,-0.544900000095367,3.0,2.0,1.25800001621246,2.00999999046326,13.0,0.0,50.9221000671387,23.0,11.0,0.296916007995605,6.0,6.0,0.0
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,1.0,-0.506900012493134,1.0,2.0,1.35899996757507,1.46000003814697,10.0,0.0,5.45039987564087,14.0,10.0,0.256947606801987,6.0,6.0,0.0
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,1.0,0.825200021266937,3.0,2.0,1.65600001811981,2.67000007629395,16.0,0.0,69.9002990722656,28.0,8.0,0.680955052375793,12.0,12.0,0.0
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,1.0,-2.59859991073608,10.0,13.0,4.80000019073486,2.67000007629395,12.0,0.0,47.8146018981934,40.0,0.0,6.75272178649902,0.0,0.0,6.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.0,1.48800003528595,4.0,12.0,2.26799988746643,1.67999994754791,11.0,0.0,50.0533981323242,26.0,6.0,2.21414399147034,0.0,0.0,3.0
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,-1.31980001926422,5.0,9.0,2.71399998664856,2.23000001907349,8.0,0.0,32.8647003173828,25.0,1.0,1.74187207221985,0.0,0.0,8.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,-0.706900000572205,0.0,0.0,0.526000022888184,1.78999996185303,5.0,0.0,16.86669921875,13.0,0.0,0.499707609415054,0.0,0.0,0.0
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,0.178200006484985,9.0,12.0,4.42999982833862,2.33999991416931,11.0,0.0,57.8796005249023,34.0,0.0,0.0317552387714386,0.0,0.0,4.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,-0.437000006437302,3.0,8.0,0.228000000119209,1.89999997615814,7.0,0.0,27.3187999725342,16.0,2.0,0.190969005227089,0.0,0.0,6.0
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,2.0,2.13579988479614,0.0,0.0,1.71099996566772,1.24000000953674,8.0,0.0,42.9810981750488,13.0,0.0,4.56164169311523,0.0,0.0,0.0
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,2.0,0.63289999961853,2.0,0.0,1.5789999961853,2.45000004768372,16.0,0.0,65.397102355957,25.0,15.0,0.400562405586243,12.0,12.0,0.0
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,1.0,0.452300012111664,1.0,2.0,0.989000022411346,2.00999999046326,9.0,0.0,37.6351013183594,15.0,9.0,0.204575285315514,6.0,6.0,0.0
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,0.90499997138977,1.0,2.0,1.53100001811981,1.89999997615814,10.0,0.0,45.1693000793457,15.0,9.0,0.819024980068207,6.0,6.0,0.0
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,1.0,1.54330003261566,3.0,10.0,2.40899991989136,2.33999991416931,9.0,0.0,41.535701751709,26.0,2.0,2.38177490234375,0.0,0.0,7.0
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,1.0,1.28670001029968,0.0,0.0,1.33800005912781,2.11999988555908,8.0,0.0,36.8432998657227,16.0,7.0,1.65559685230255,6.0,6.0,0.0
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,1.4617999792099,1.0,1.0,1.45500004291534,2.23000001907349,9.0,0.0,40.3115997314453,17.0,8.0,2.13685917854309,6.0,6.0,0.0
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,1.58770000934601,2.0,4.0,1.24699997901917,2.00999999046326,11.0,0.0,46.440299987793,18.0,9.0,2.52079129219055,6.0,6.0,0.0
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,0.305500000715256,4.0,7.0,1.06700003147125,2.11999988555908,12.0,0.0,40.9855003356934,26.0,5.0,0.0933302491903305,0.0,0.0,3.0
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,1.0,0.591199994087219,2.0,3.0,2.83400011062622,1.46000003814697,14.0,0.0,11.8850002288818,18.0,10.0,0.349517434835434,6.0,6.0,0.0
+InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,1.0,,1.0,3.0,1.71000003814697,1.78999996185303,10.0,0.0,,16.0,10.0,,6.0,6.0,0.0
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,1.0,1.29009997844696,2.0,6.0,1.5809999704361,1.46000003814697,5.0,0.0,32.5850982666016,12.0,0.0,1.6643580198288,0.0,0.0,3.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,2.88779997825623,1.0,7.0,3.22900009155273,1.12999999523163,6.0,0.0,36.3208999633789,8.0,0.0,8.33938884735107,0.0,0.0,2.0
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,1.0,0.951600015163422,1.0,2.0,1.80200004577637,2.23000001907349,9.0,0.0,41.6916999816895,19.0,7.0,0.905542552471161,6.0,6.0,2.0
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,1.0,1.38469994068146,0.0,0.0,1.87699997425079,2.45000004768372,12.0,0.0,50.75830078125,19.0,11.0,1.91739404201508,10.0,11.0,0.0
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,0.77700001001358,1.0,5.0,0.675999999046326,1.78999996185303,4.0,0.0,20.8950004577637,10.0,2.0,0.603729009628296,0.0,0.0,4.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,2.14499998092651,1.0,3.0,1.54799997806549,1.89999997615814,12.0,0.0,41.1487998962402,16.0,8.0,4.60102510452271,6.0,6.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.548799991607666,2.0,2.0,2.68199992179871,1.57000005245209,13.0,0.0,11.273699760437,19.0,12.0,0.301181435585022,6.0,6.0,0.0
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,2.0,1.57889997959137,1.0,3.0,1.50800001621246,1.89999997615814,10.0,0.0,45.7462997436523,16.0,9.0,2.49292516708374,6.0,6.0,0.0
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,0.341699987649918,3.0,4.0,0.975000023841858,1.67999994754791,14.0,0.0,39.2047996520996,20.0,12.0,0.116758890450001,6.0,6.0,0.0
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,2.0,-1.95659995079041,6.0,4.0,-1.12999999523163,2.11999988555908,14.0,0.0,57.7610015869141,38.0,0.0,3.8282835483551,0.0,0.0,3.0
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0167999994009733,9.0,14.0,1.49399995803833,2.11999988555908,13.0,0.0,47.4860000610352,32.0,3.0,0.000282240012893453,0.0,0.0,6.0
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,1.0,1.57770001888275,0.0,0.0,1.88900005817413,1.78999996185303,9.0,0.0,41.9936981201172,13.0,7.0,2.48913717269897,6.0,6.0,0.0
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,1.0,-0.293700009584427,0.0,0.0,1.22500002384186,2.11999988555908,9.0,0.0,29.7889003753662,20.0,0.0,0.0862596929073334,0.0,0.0,0.0
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,1.0,-0.319499999284744,4.0,10.0,1.12000000476837,2.11999988555908,9.0,0.0,45.2775993347168,29.0,0.0,0.102080248296261,0.0,0.0,3.0
+InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0,2.69210004806519,2.0,0.0,2.77099990844727,3.22000002861023,20.0,0.0,85.9643020629883,31.0,18.0,7.24740219116211,18.0,18.0,0.0
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,2.1314001083374,9.0,14.0,2.21600008010864,1.67999994754791,13.0,0.0,64.6414031982422,33.0,4.0,4.54286575317383,0.0,0.0,2.0
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,1.0,-0.176100000739098,1.0,6.0,0.972000002861023,1.89999997615814,5.0,0.0,27.7865009307861,19.0,0.0,0.0310112107545137,0.0,0.0,4.0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,-0.196199998259544,10.0,7.0,3.64599990844727,2.77999997138977,20.0,0.0,73.9672012329102,42.0,12.0,0.0384944416582584,6.0,6.0,4.0
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,1.78069996833801,1.0,3.0,3.44199991226196,2.45000004768372,9.0,0.0,44.0035018920898,21.0,6.0,3.17089247703552,6.0,6.0,3.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,2.68379998207092,0.0,0.0,3.61999988555908,1.46000003814697,12.0,0.0,56.1422996520996,13.0,7.0,7.20278263092041,6.0,6.0,0.0
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,0.697300016880035,3.0,7.0,1.69799995422363,1.67999994754791,6.0,0.0,32.2430000305176,21.0,0.0,0.486227303743362,0.0,0.0,3.0
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,-0.0241999998688698,5.0,4.0,1.79900002479553,1.78999996185303,17.0,0.0,26.8626003265381,26.0,15.0,0.000585640023928136,6.0,6.0,0.0
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,0.835500001907349,0.0,0.0,1.0,1.67999994754791,8.0,0.0,36.4945983886719,12.0,7.0,0.698060274124146,6.0,6.0,0.0
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,-0.394300013780594,2.0,5.0,1.15600001811981,1.78999996185303,4.0,0.0,19.6534004211426,13.0,1.0,0.155472487211227,0.0,0.0,4.0
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,1.0,2.27810001373291,0.0,0.0,1.77900004386902,1.78999996185303,12.0,0.0,57.5004005432129,17.0,7.0,5.18973970413208,6.0,6.0,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,1.0,1.68149995803833,0.0,0.0,2.63199996948242,1.57000005245209,11.0,0.0,53.3703994750977,14.0,7.0,2.82744216918945,6.0,6.0,0.0
+InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,2.0,,2.0,3.0,,1.46000003814697,18.0,,,29.0,17.0,,10.0,11.0,0.0
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,1.0,-1.5786999464035,0.0,0.0,2.31200003623962,2.45000004768372,13.0,0.0,44.1259002685547,28.0,0.0,2.4922935962677,0.0,0.0,0.0
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,1.37730002403259,2.0,3.0,6.11299991607666,3.44000005722046,24.0,1.0,90.3136978149414,52.0,4.0,1.89695525169373,0.0,0.0,3.0
+InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,1.0,2.43530011177063,2.0,4.0,2.07500004768372,3.0,17.0,0.0,72.1032028198242,28.0,6.0,5.93068599700928,12.0,12.0,3.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,1.2422000169754,0.0,0.0,0.824000000953674,1.67999994754791,8.0,0.0,33.2155990600586,12.0,7.0,1.54306089878082,6.0,6.0,0.0
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,2.0171000957489,7.0,9.0,3.07500004768372,2.00999999046326,19.0,0.0,81.5680999755859,40.0,11.0,4.06869220733643,6.0,6.0,2.0
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,2.29620003700256,0.0,0.0,2.8659999370575,2.33999991416931,8.0,0.0,39.5197982788086,18.0,6.0,5.27253437042236,6.0,6.0,0.0
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,-0.669399976730347,1.0,2.0,-0.426999986171722,1.89999997615814,8.0,0.0,32.4600982666016,13.0,8.0,0.448096364736557,6.0,6.0,0.0
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,1.0,-2.13770008087158,5.0,9.0,2.95099997520447,2.23000001907349,8.0,0.0,33.975399017334,28.0,0.0,4.56976127624512,0.0,0.0,8.0
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,2.14840006828308,1.0,3.0,5.77600002288818,3.44000005722046,24.0,1.0,90.2817993164062,52.0,4.0,4.61562252044678,0.0,0.0,3.0
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,-1.78340005874634,5.0,6.0,3.31299996376038,2.33999991416931,12.0,0.0,37.6071014404297,30.0,3.0,3.18051552772522,0.0,0.0,6.0
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,3.27589988708496,2.0,3.0,4.70900011062622,2.77999997138977,12.0,0.0,57.7896003723145,28.0,8.0,10.731520652771,6.0,6.0,2.0
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,1.28719997406006,4.0,5.0,1.80999994277954,2.45000004768372,13.0,0.0,58.2363014221191,28.0,9.0,1.65688383579254,6.0,6.0,2.0
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,1.58480000495911,0.0,2.0,1.88199996948242,1.78999996185303,11.0,0.0,52.6082000732422,14.0,9.0,2.5115909576416,6.0,6.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,1.0,0.341699987649918,1.0,2.0,0.975000023841858,2.00999999046326,9.0,0.0,39.2047996520996,17.0,8.0,0.116758890450001,6.0,6.0,0.0
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,1.0,0.0747999995946884,2.0,2.0,0.861000001430511,2.00999999046326,16.0,0.0,62.6654014587402,29.0,10.0,0.00559504004195333,6.0,6.0,0.0
+InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0,1.91059994697571,3.0,2.0,1.97699999809265,3.22000002861023,22.0,0.0,97.8239974975586,35.0,20.0,3.65039229393005,18.0,18.0,0.0
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,3.0,-0.0907000005245209,0.0,0.0,1.33200001716614,1.57000005245209,9.0,0.0,32.6875991821289,19.0,4.0,0.00822648964822292,0.0,0.0,0.0
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,2.0,0.095600001513958,5.0,7.0,0.14300000667572,2.23000001907349,13.0,0.0,57.1595001220703,28.0,7.0,0.00913935992866755,6.0,6.0,2.0
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,1.0,-0.333099991083145,0.0,2.0,1.35000002384186,2.23000001907349,9.0,0.0,30.2702007293701,21.0,2.0,0.110955610871315,0.0,0.0,2.0
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,1.0,0.85860002040863,2.0,0.0,0.559000015258789,2.45000004768372,14.0,0.0,59.494701385498,29.0,6.0,0.737193942070007,6.0,6.0,0.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,1.0,1.02699995040894,2.0,2.0,0.903999984264374,1.35000002384186,13.0,0.0,45.1990013122559,17.0,13.0,1.05472898483276,6.0,6.0,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,1.0,1.02180004119873,0.0,0.0,1.29299998283386,2.00999999046326,9.0,0.0,43.5037994384766,17.0,7.0,1.04407525062561,6.0,6.0,0.0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,0.408399999141693,1.0,4.0,0.293000012636185,1.67999994754791,3.0,0.0,16.3659992218018,8.0,4.0,0.166790559887886,0.0,0.0,3.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,1.0,-0.506900012493134,1.0,2.0,1.72000002861023,1.67999994754791,10.0,0.0,5.45039987564087,15.0,10.0,0.256947606801987,6.0,6.0,0.0
+InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0,1.5353000164032,1.0,0.0,1.87699997425079,2.89000010490417,19.0,0.0,73.7113037109375,29.0,9.0,2.35714602470398,12.0,12.0,0.0
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,1.31089997291565,0.0,0.0,2.59500002861023,2.45000004768372,12.0,0.0,44.032600402832,29.0,0.0,1.71845877170563,0.0,0.0,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,0.575399994850159,0.0,0.0,0.901000022888184,1.89999997615814,8.0,0.0,39.2218017578125,14.0,7.0,0.33108514547348,6.0,6.0,0.0
+InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,4.0,-2.03099989891052,4.0,5.0,5.40000009536743,2.67000007629395,24.0,1.0,49.9654006958008,53.0,6.0,4.12496089935303,12.0,12.0,3.0
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,1.0,-0.558499991893768,3.0,8.0,1.79100000858307,2.11999988555908,7.0,0.0,28.360200881958,20.0,2.0,0.311922252178192,0.0,0.0,7.0
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,-0.342900007963181,0.0,0.0,0.140000000596046,2.00999999046326,7.0,0.0,31.8628005981445,14.0,6.0,0.117580406367779,6.0,6.0,0.0
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,1.0,1.15989995002747,3.0,7.0,1.20299994945526,2.00999999046326,6.0,0.0,30.7087001800537,17.0,2.0,1.34536802768707,0.0,0.0,6.0
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,1.0,0.656300008296967,1.0,3.0,3.21099996566772,2.45000004768372,11.0,0.0,44.9238014221191,31.0,0.0,0.430729687213898,0.0,0.0,3.0
+InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,2.0,1.519700050354,2.0,3.0,1.89600002765656,2.55999994277954,17.0,0.0,70.1010971069336,27.0,16.0,2.30948805809021,12.0,12.0,0.0
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,0.467000007629395,2.0,2.0,0.776000022888184,2.55999994277954,15.0,0.0,61.2478981018066,23.0,14.0,0.218088999390602,12.0,12.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,0.595399975776672,1.0,2.0,3.21700000762939,1.89999997615814,10.0,0.0,8.38790035247803,17.0,9.0,0.354501157999039,6.0,6.0,0.0
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,1.0,0.591600000858307,3.0,7.0,0.570999979972839,1.57000005245209,6.0,0.0,28.6380996704102,17.0,3.0,0.349990546703339,0.0,0.0,2.0
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,1.0,0.414499998092651,0.0,2.0,0.541999995708466,1.89999997615814,10.0,0.0,44.2002983093262,15.0,9.0,0.171810254454613,6.0,6.0,0.0
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,0.952400028705597,2.0,8.0,1.54100000858307,1.89999997615814,7.0,0.0,31.2166004180908,20.0,3.0,0.907065749168396,0.0,0.0,2.0
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,1.36790001392365,0.0,0.0,1.91700005531311,2.67000007629395,15.0,0.0,59.7458992004395,21.0,13.0,1.87115037441254,13.0,15.0,0.0
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,1.57679998874664,2.0,5.0,3.65000009536743,2.77999997138977,14.0,0.0,60.6614990234375,34.0,6.0,2.48629832267761,0.0,0.0,4.0
+InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0,2.77110004425049,6.0,5.0,3.05100011825562,2.89000010490417,25.0,0.0,101.859199523926,38.0,23.0,7.67899513244629,18.0,18.0,0.0
+InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,1.0,1.93359994888306,2.0,4.0,2.02600002288818,2.45000004768372,13.0,0.0,55.0839004516602,28.0,9.0,3.73880887031555,6.0,6.0,3.0
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,1.0,-2.7014000415802,8.0,11.0,4.2649998664856,2.45000004768372,10.0,0.0,36.4682998657227,33.0,0.0,7.29756212234497,0.0,0.0,10.0
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,0.85259997844696,2.0,2.0,1.47699999809265,2.23000001907349,11.0,0.0,48.5247993469238,23.0,8.0,0.726926743984222,6.0,6.0,0.0
+InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0,-1.17320001125336,8.0,7.0,3.39800000190735,2.67000007629395,17.0,0.0,65.877197265625,37.0,10.0,1.37639820575714,6.0,6.0,6.0
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.0,1.23950004577637,1.0,6.0,1.33700001239777,1.24000000953674,5.0,0.0,28.215799331665,9.0,0.0,1.53636026382446,0.0,0.0,2.0
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,1.0,,0.0,3.0,-1.67900002002716,1.01999998092651,2.0,0.0,,6.0,3.0,,0.0,0.0,0.0
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,1.0,0.0885000005364418,2.0,2.0,2.57699990272522,1.46000003814697,14.0,0.0,13.8382997512817,20.0,13.0,0.0078322496265173,6.0,6.0,0.0
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,1.0,-1.01629996299744,0.0,2.0,1.16299998760223,1.89999997615814,8.0,0.0,26.7140998840332,19.0,3.0,1.03286564350128,0.0,0.0,0.0
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,1.0,-2.41499996185303,6.0,9.0,3.05999994277954,2.23000001907349,8.0,0.0,32.3026008605957,28.0,0.0,5.83222484588623,0.0,0.0,8.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,1.84979999065399,0.0,0.0,2.47399997711182,2.23000001907349,7.0,0.0,35.2378005981445,15.0,6.0,3.42176008224487,6.0,6.0,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,0.321799993515015,1.0,4.0,0.61599999666214,2.00999999046326,11.0,0.0,45.7897987365723,20.0,10.0,0.103555239737034,6.0,6.0,2.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,1.95550000667572,1.0,5.0,2.15799999237061,1.35000002384186,4.0,0.0,25.7096996307373,8.0,0.0,3.8239803314209,0.0,0.0,2.0
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,1.0,1.15170001983643,3.0,4.0,1.33899998664856,2.33999991416931,10.0,0.0,47.7383995056152,23.0,6.0,1.32641291618347,6.0,6.0,2.0
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,-1.75629997253418,8.0,11.0,3.85800004005432,2.45000004768372,10.0,0.0,40.3105010986328,33.0,0.0,3.08458971977234,0.0,0.0,5.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,1.0,0.783699989318848,0.0,5.0,0.368000000715256,1.78999996185303,4.0,0.0,21.3423004150391,11.0,2.0,0.614185690879822,0.0,0.0,4.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,1.0,1.73619997501373,2.0,5.0,2.29200005531311,2.45000004768372,16.0,0.0,63.7247009277344,26.0,14.0,3.01439046859741,10.0,11.0,0.0
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,-2.18379998207092,8.0,12.0,4.4210000038147,2.55999994277954,11.0,0.0,41.5994987487793,34.0,1.0,4.76898241043091,0.0,0.0,11.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,1.77209997177124,0.0,0.0,1.60399997234344,2.00999999046326,7.0,0.0,35.6720008850098,12.0,6.0,3.14033842086792,6.0,6.0,0.0
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,1.0,0.305500000715256,0.0,5.0,0.294999986886978,1.78999996185303,4.0,0.0,19.6254005432129,11.0,2.0,0.0933302491903305,0.0,0.0,4.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,1.0,1.20899999141693,0.0,0.0,1.31200003623962,1.89999997615814,8.0,0.0,37.2775001525879,13.0,7.0,1.46168100833893,6.0,6.0,0.0
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,0.633800029754639,4.0,4.0,1.66600000858307,2.11999988555908,14.0,0.0,61.5298004150391,25.0,10.0,0.401702433824539,6.0,6.0,2.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,1.0,1.29390001296997,2.0,2.0,1.12300002574921,1.35000002384186,13.0,0.0,40.8736000061035,17.0,13.0,1.6741771697998,6.0,6.0,0.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,1.0,1.3128000497818,0.0,0.0,2.0550000667572,1.67999994754791,10.0,0.0,48.6542015075684,14.0,7.0,1.72344386577606,6.0,6.0,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,-2.74580001831055,1.0,3.0,0.787999987602234,2.00999999046326,9.0,0.0,34.2309989929199,19.0,6.0,7.53941774368286,0.0,0.0,2.0
+InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,1.59669995307922,7.0,9.0,1.81099998950958,1.89999997615814,18.0,0.0,83.4536972045898,35.0,13.0,2.54945087432861,6.0,6.0,2.0
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,4.0,-0.888100028038025,0.0,0.0,1.12999999523163,1.57000005245209,9.0,0.0,33.0928993225098,21.0,5.0,0.78872162103653,0.0,0.0,0.0
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,2.0,0.120200000703335,0.0,0.0,1.33299994468689,1.67999994754791,8.0,0.0,32.8685989379883,17.0,3.0,0.0144480401650071,0.0,0.0,0.0
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,1.0,-2.41339993476868,7.0,10.0,3.69600009918213,2.33999991416931,9.0,0.0,33.5567016601562,30.0,0.0,5.82449960708618,0.0,0.0,9.0
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,0.270300000905991,3.0,9.0,0.160999998450279,2.00999999046326,8.0,0.0,39.128101348877,24.0,1.0,0.0730620920658112,0.0,0.0,4.0
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,-0.771799981594086,3.0,5.0,2.73699998855591,2.45000004768372,11.0,0.0,40.8348999023438,32.0,0.0,0.595675230026245,0.0,0.0,2.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,0.874100029468536,0.0,0.0,1.067999958992,2.23000001907349,10.0,0.0,39.8465003967285,17.0,7.0,0.764050781726837,6.0,6.0,0.0
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,-0.306300014257431,3.0,7.0,1.02199995517731,1.78999996185303,6.0,0.0,25.2385997772217,17.0,3.0,0.0938196927309036,0.0,0.0,3.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.731000006198883,5.0,8.0,2.99799990653992,1.89999997615814,7.0,0.0,42.6319999694824,22.0,0.0,0.534361004829407,0.0,0.0,3.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,1.94640004634857,0.0,0.0,2.46600008010864,1.67999994754791,10.0,0.0,46.7098999023438,13.0,7.0,3.78847289085388,6.0,6.0,0.0
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,-0.66210001707077,6.0,10.0,2.40599989891052,2.33999991416931,9.0,0.0,43.4654998779297,31.0,0.0,0.438376396894455,0.0,0.0,3.0
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,1.0,-0.870899975299835,0.0,0.0,-1.36300003528595,1.67999994754791,15.0,0.0,48.9063987731934,28.0,6.0,0.758466839790344,0.0,0.0,0.0
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,,0.0,5.0,0.38400000333786,1.67999994754791,4.0,0.0,,18.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,1.4371999502182,2.0,4.0,1.15499997138977,2.33999991416931,10.0,0.0,48.7392997741699,23.0,6.0,2.06554388999939,6.0,6.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,1.0,-0.0993999987840652,0.0,0.0,0.940999984741211,1.89999997615814,8.0,0.0,31.9680995941162,21.0,0.0,0.00988036021590233,0.0,0.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,-0.829200029373169,3.0,2.0,0.151999995112419,2.55999994277954,15.0,0.0,62.0632019042969,26.0,6.0,0.687572658061981,12.0,12.0,2.0
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,1.78190004825592,4.0,9.0,1.3289999961853,2.00999999046326,8.0,0.0,35.5802993774414,19.0,5.0,3.17516756057739,0.0,0.0,3.0
+InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,1.0,0.901400029659271,2.0,3.0,7.94600009918213,3.44000005722046,24.0,0.0,63.4715995788574,44.0,17.0,0.812521934509277,6.0,6.0,3.0
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,1.0,-0.258500009775162,0.0,0.0,-0.532999992370605,1.78999996185303,7.0,0.0,30.7434997558594,19.0,0.0,0.0668222531676292,0.0,0.0,0.0
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,1.0,0.258799999952316,1.0,4.0,0.11599999666214,1.67999994754791,3.0,0.0,17.423999786377,10.0,2.0,0.0669774413108826,0.0,0.0,3.0
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0,-0.31810000538826,0.0,2.0,-0.400000005960464,1.89999997615814,8.0,0.0,32.6370010375977,12.0,8.0,0.101187609136105,6.0,6.0,0.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,1.01540005207062,1.0,2.0,1.06299996376038,2.11999988555908,8.0,0.0,36.029598236084,14.0,8.0,1.03103721141815,6.0,6.0,0.0
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,2.0,-0.300300002098083,2.0,4.0,1.00399994850159,1.89999997615814,14.0,0.0,56.019401550293,31.0,3.0,0.0901800915598869,0.0,0.0,4.0
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,0.353799998760223,2.0,7.0,1.51499998569489,2.00999999046326,6.0,0.0,29.5874004364014,19.0,1.0,0.125174432992935,0.0,0.0,5.0
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,-0.519200026988983,1.0,3.0,0.493000000715256,2.00999999046326,9.0,0.0,39.9272994995117,19.0,7.0,0.269568651914597,6.0,6.0,0.0
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,1.0,1.32379996776581,2.0,1.0,1.72500002384186,2.55999994277954,17.0,0.0,73.0833969116211,26.0,15.0,1.75244641304016,12.0,12.0,0.0
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,0.95389997959137,1.0,3.0,1.24399995803833,2.23000001907349,9.0,0.0,40.5060997009277,17.0,8.0,0.90992522239685,6.0,6.0,2.0
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,-0.435600012540817,6.0,9.0,3.88100004196167,2.23000001907349,8.0,0.0,40.6617012023926,27.0,0.0,0.189747363328934,0.0,0.0,4.0
+InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,1.0,0.94319999217987,0.0,0.0,2.73399996757507,2.45000004768372,12.0,0.0,44.2816009521484,29.0,0.0,0.889626264572144,0.0,0.0,0.0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,0.121299996972084,3.0,7.0,2.01799988746643,2.00999999046326,6.0,0.0,28.9101009368896,19.0,1.0,0.0147136896848679,0.0,0.0,5.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,-1.18029999732971,6.0,9.0,2.72000002861023,2.23000001907349,8.0,0.0,34.4873008728027,27.0,0.0,1.39310812950134,0.0,0.0,4.0
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,2.0,0.627600014209747,2.0,2.0,1.2059999704361,2.00999999046326,11.0,0.0,44.855598449707,20.0,10.0,0.393881767988205,6.0,6.0,0.0
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,1.0,1.33179998397827,4.0,6.0,1.66700005531311,2.45000004768372,13.0,0.0,59.443000793457,30.0,7.0,1.77369129657745,6.0,6.0,2.0
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,2.02929997444153,0.0,5.0,2.46900010108948,1.35000002384186,4.0,0.0,26.2173004150391,8.0,0.0,4.11805868148804,0.0,0.0,2.0
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,1.0,1.19599997997284,2.0,0.0,1.87100005149841,2.55999994277954,15.0,0.0,63.7915992736816,24.0,14.0,1.43041598796844,12.0,12.0,0.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,-1.05820000171661,0.0,0.0,0.9200000166893,2.00999999046326,7.0,0.0,23.17919921875,17.0,2.0,1.11978721618652,0.0,0.0,0.0
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,-0.200299993157387,4.0,7.0,3.80100011825562,2.00999999046326,6.0,0.0,30.8563995361328,20.0,0.0,0.0401200912892818,0.0,0.0,6.0
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,0.609399974346161,3.0,8.0,2.08400011062622,2.11999988555908,7.0,0.0,34.0391998291016,22.0,1.0,0.37136834859848,0.0,0.0,6.0
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,0.223100006580353,6.0,11.0,1.07200002670288,2.23000001907349,10.0,0.0,45.8223991394043,30.0,1.0,0.0497736111283302,0.0,0.0,5.0
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,1.0,-1.60319995880127,7.0,8.0,4.80499982833862,2.89000010490417,15.0,0.0,61.5191993713379,38.0,7.0,2.57025027275085,6.0,6.0,8.0
+InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,2.0,-2.2260000705719,0.0,5.0,1.69799995422363,4.65000009536743,66.0,1.0,148.869995117188,101.0,9.0,4.95507621765137,12.0,12.0,0.0
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,-0.480399996042252,4.0,2.0,1.14999997615814,2.11999988555908,14.0,0.0,55.9600982666016,26.0,11.0,0.23078416287899,6.0,6.0,0.0
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,1.0,-1.1845999956131,5.0,11.0,3.67700004577637,2.45000004768372,10.0,0.0,41.1623001098633,29.0,2.0,1.40327715873718,0.0,0.0,10.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,1.53540003299713,6.0,5.0,1.79200005531311,2.33999991416931,16.0,0.0,61.0800018310547,30.0,12.0,2.35745310783386,6.0,6.0,2.0
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,1.75960004329681,0.0,0.0,1.32400000095367,2.11999988555908,8.0,0.0,35.3656005859375,15.0,6.0,3.09619212150574,6.0,6.0,0.0
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,1.0,0.944100022315979,0.0,0.0,1.47800004482269,1.78999996185303,9.0,0.0,43.9379997253418,14.0,7.0,0.891324818134308,6.0,6.0,0.0
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,0.443800002336502,2.0,3.0,2.28099989891052,1.78999996185303,13.0,0.0,19.2717990875244,19.0,11.0,0.196958437561989,6.0,6.0,2.0
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,1.0,-0.843100011348724,2.0,2.0,2.39800000190735,1.35000002384186,13.0,0.0,9.99370002746582,18.0,13.0,0.710817635059357,6.0,6.0,0.0
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.0,0.649399995803833,1.0,6.0,0.925999999046326,1.24000000953674,5.0,0.0,13.7114000320435,9.0,0.0,0.42172035574913,0.0,0.0,2.0
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,1.0,0.0619000010192394,4.0,9.0,0.284000009298325,1.78999996185303,8.0,0.0,32.937198638916,19.0,5.0,0.00383161008358002,0.0,0.0,3.0
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,1.0,-2.70300006866455,7.0,10.0,3.62899994850159,2.33999991416931,9.0,0.0,35.2141990661621,31.0,0.0,7.30620908737183,0.0,0.0,9.0
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,0.564400017261505,1.0,2.0,1.00999999046326,1.57000005245209,13.0,0.0,36.6685981750488,14.0,8.0,0.318547368049622,6.0,6.0,0.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,-0.970300018787384,4.0,7.0,2.29399991035461,2.00999999046326,6.0,0.0,25.4766006469727,19.0,1.0,0.941482067108154,0.0,0.0,6.0
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.0,1.31060004234314,2.0,5.0,2.06800007820129,2.33999991416931,17.0,0.0,63.7770004272461,31.0,11.0,1.71767234802246,6.0,6.0,0.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.0,1.51349997520447,0.0,2.0,3.49300003051758,3.44000005722046,25.0,0.0,88.3620986938477,46.0,7.0,2.29068231582642,6.0,6.0,2.0
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,0.406199991703033,2.0,2.0,1.2960000038147,2.11999988555908,10.0,0.0,44.2428016662598,20.0,8.0,0.164998441934586,6.0,6.0,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,-0.182500004768372,0.0,3.0,0.333999991416931,1.57000005245209,2.0,0.0,11.7182998657227,7.0,1.0,0.033306248486042,0.0,0.0,2.0
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,1.0,0.485599994659424,0.0,0.0,1.09200000762939,2.33999991416931,11.0,0.0,45.6109008789062,21.0,7.0,0.235807359218597,6.0,6.0,0.0
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,1.0,-0.778500020503998,2.0,5.0,-0.755999982357025,1.57000005245209,4.0,0.0,20.9622993469238,14.0,0.0,0.606062233448029,0.0,0.0,2.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,1.17439997196198,1.0,3.0,1.56099998950958,2.23000001907349,9.0,0.0,44.5749015808105,20.0,7.0,1.37921535968781,6.0,6.0,0.0
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,0.724900007247925,0.0,0.0,2.01200008392334,2.00999999046326,7.0,0.0,13.0840997695923,15.0,5.0,0.525480031967163,5.0,5.0,0.0
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,1.6813999414444,0.0,0.0,3.45799994468689,2.77999997138977,14.0,0.0,56.4434013366699,22.0,10.0,2.82710599899292,10.0,11.0,0.0
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,1.0,0.817900002002716,1.0,6.0,0.907000005245209,1.89999997615814,5.0,0.0,28.0611000061035,19.0,0.0,0.668960392475128,0.0,0.0,3.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,1.0,1.73310005664825,0.0,0.0,1.51900005340576,2.23000001907349,9.0,0.0,41.125301361084,19.0,7.0,3.00363564491272,6.0,6.0,0.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,1.50109994411469,1.0,5.0,2.03699994087219,1.57000005245209,4.0,0.0,25.2399997711182,11.0,0.0,2.25330114364624,0.0,0.0,3.0
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,0.165000006556511,0.0,0.0,0.351000010967255,2.00999999046326,7.0,0.0,31.6683006286621,14.0,6.0,0.0272250007838011,6.0,6.0,0.0
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,2.0,-0.307000011205673,0.0,6.0,-0.879999995231628,1.67999994754791,5.0,0.0,23.117000579834,12.0,2.0,0.094249002635479,0.0,0.0,4.0
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,-0.455799996852875,2.0,6.0,1.00699996948242,1.89999997615814,5.0,0.0,24.1298999786377,16.0,1.0,0.207753643393517,0.0,0.0,5.0
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,0.786400020122528,2.0,3.0,0.96399998664856,2.23000001907349,11.0,0.0,49.6487007141113,22.0,9.0,0.618424952030182,6.0,6.0,0.0
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,1.0,1.68550002574921,2.0,10.0,2.38800001144409,1.01999998092651,9.0,0.0,18.8316993713379,12.0,0.0,2.84091019630432,0.0,0.0,3.0
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,4.25740003585815,2.0,2.0,4.25400018692017,1.89999997615814,12.0,0.0,70.5457992553711,18.0,6.0,18.1254539489746,6.0,6.0,0.0
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,0.724900007247925,3.0,6.0,1.28999996185303,2.33999991416931,12.0,0.0,50.4012985229492,22.0,8.0,0.525480031967163,6.0,6.0,4.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,1.0,0.575399994850159,0.0,0.0,0.901000022888184,1.89999997615814,8.0,0.0,39.2218017578125,14.0,7.0,0.33108514547348,6.0,6.0,0.0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,1.0,2.3150999546051,0.0,0.0,3.04299998283386,1.57000005245209,11.0,0.0,51.4261016845703,13.0,7.0,5.35968780517578,6.0,6.0,0.0
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,0.096000000834465,0.0,0.0,-0.504000008106232,1.89999997615814,9.0,0.0,34.0691986083984,20.0,0.0,0.0092160003259778,0.0,0.0,0.0
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,2.13969993591309,2.0,3.0,2.85800004005432,1.12999999523163,15.0,0.0,22.6184005737305,16.0,12.0,4.57831621170044,6.0,6.0,0.0
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,1.91760003566742,4.0,4.0,0.935999989509583,2.77999997138977,17.0,0.0,78.0609970092773,30.0,6.0,3.67718982696533,12.0,12.0,0.0
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,1.95640003681183,2.0,4.0,1.82400000095367,1.89999997615814,12.0,0.0,51.1565017700195,18.0,9.0,3.82750105857849,6.0,6.0,0.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,1.04059994220734,7.0,8.0,2.22199988365173,2.55999994277954,18.0,0.0,77.7130966186523,38.0,9.0,1.08284831047058,6.0,6.0,2.0
+InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,-2.22160005569458,2.0,6.0,0.619000017642975,1.89999997615814,15.0,0.0,32.7785987854004,33.0,7.0,4.93550634384155,6.0,6.0,0.0
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,1.6878000497818,0.0,0.0,3.80399990081787,1.67999994754791,10.0,0.0,69.5197982788086,13.0,7.0,2.84866881370544,6.0,6.0,0.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,1.51180005073547,1.0,4.0,1.74000000953674,1.46000003814697,3.0,0.0,20.6555995941162,8.0,0.0,2.28553915023804,0.0,0.0,2.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,0.767199993133545,3.0,3.0,1.09300005435944,2.23000001907349,11.0,0.0,46.9668998718262,21.0,9.0,0.588595867156982,6.0,6.0,2.0
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,1.39199995994568,2.0,2.0,0.108000002801418,2.55999994277954,15.0,0.0,69.7322006225586,24.0,14.0,1.93766403198242,12.0,12.0,0.0
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,1.0,-1.26139998435974,3.0,6.0,1.41999995708466,1.89999997615814,5.0,0.0,21.9102993011475,18.0,0.0,1.59113001823425,0.0,0.0,5.0
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,0.116499997675419,0.0,0.0,0.439999997615814,1.89999997615814,8.0,0.0,34.6333999633789,14.0,7.0,0.0135722495615482,6.0,6.0,0.0
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,1.0,0.0725999996066093,4.0,8.0,-0.175999999046326,1.67999994754791,7.0,0.0,28.3528003692627,16.0,5.0,0.00527076004073024,0.0,0.0,3.0
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,1.0,-0.244299992918968,0.0,0.0,0.903999984264374,1.46000003814697,12.0,0.0,35.1445999145508,14.0,7.0,0.0596824884414673,6.0,6.0,0.0
+InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,1.0,,5.0,5.0,3.2720000743866,2.11999988555908,17.0,0.0,,35.0,8.0,,0.0,0.0,5.0
+InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,2.0,2.48300004005432,2.0,0.0,2.26699995994568,2.45000004768372,18.0,0.0,76.7157974243164,27.0,7.0,6.1652889251709,12.0,12.0,0.0
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,-1.24360001087189,6.0,10.0,2.96700000762939,2.33999991416931,9.0,0.0,37.8881988525391,28.0,1.0,1.54654097557068,0.0,0.0,9.0
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.11039996147156,6.0,12.0,1.38699996471405,1.67999994754791,11.0,0.0,41.502799987793,23.0,3.0,1.23298811912537,0.0,0.0,3.0
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,3.0,3.64400005340576,2.0,8.0,3.96099996566772,1.35000002384186,14.0,0.0,74.5431976318359,33.0,0.0,13.278736114502,0.0,0.0,3.0
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,0.543600022792816,3.0,3.0,4.66699981689453,2.23000001907349,18.0,0.0,10.1204996109009,25.0,16.0,0.295500963926315,12.0,12.0,0.0
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,1.0,-0.327899992465973,3.0,7.0,1.56900000572205,2.00999999046326,6.0,0.0,27.831600189209,19.0,2.0,0.107518412172794,0.0,0.0,6.0
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,3.05690002441406,0.0,0.0,3.21300005912781,1.35000002384186,11.0,0.0,51.2977981567383,11.0,6.0,9.34463787078857,6.0,6.0,0.0
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,1.0,-3.56699991226196,10.0,13.0,5.33599996566772,2.67000007629395,12.0,1.0,43.9490013122559,40.0,0.0,12.7234888076782,0.0,0.0,12.0
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,1.0,1.07910001277924,1.0,2.0,2.12899994850159,1.78999996185303,11.0,0.0,48.6371994018555,17.0,8.0,1.16445684432983,6.0,6.0,0.0
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,1.28460001945496,6.0,11.0,0.947000026702881,2.00999999046326,10.0,0.0,41.7549018859863,25.0,5.0,1.65019714832306,0.0,0.0,3.0
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,1.66620004177094,0.0,0.0,2.53099989891052,2.33999991416931,13.0,0.0,51.1352005004883,27.0,1.0,2.77622246742249,0.0,0.0,0.0
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,-0.156499996781349,1.0,1.0,2.0239999294281,1.89999997615814,8.0,0.0,31.7752990722656,19.0,0.0,0.0244922507554293,0.0,0.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,1.0,-0.377700001001358,0.0,4.0,-1.38499999046326,1.46000003814697,3.0,0.0,19.5755004882812,12.0,2.0,0.142657294869423,0.0,0.0,0.0
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.0,1.66700005531311,1.0,5.0,1.24000000953674,2.45000004768372,11.0,0.0,48.0999984741211,21.0,6.0,2.77888894081116,6.0,6.0,4.0
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,-1.13880002498627,11.0,16.0,2.63199996948242,2.33999991416931,15.0,1.0,54.5499992370605,38.0,3.0,1.29686546325684,0.0,0.0,4.0
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,1.37109994888306,3.0,2.0,1.56599998474121,2.67000007629395,16.0,0.0,67.2599029541016,25.0,15.0,1.87991523742676,12.0,12.0,0.0
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,1.0,-1.88170003890991,7.0,11.0,3.58699989318848,2.23000001907349,10.0,0.0,35.1367988586426,29.0,3.0,3.54079484939575,0.0,0.0,9.0
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,2.0,-0.80510002374649,0.0,0.0,-0.312000006437302,1.78999996185303,7.0,0.0,30.0331993103027,19.0,0.0,0.648186028003693,0.0,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.0,0.341699987649918,1.0,2.0,0.975000023841858,2.00999999046326,9.0,0.0,39.2047996520996,17.0,8.0,0.116758890450001,6.0,6.0,0.0
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,1.20949995517731,3.0,3.0,1.40799999237061,2.67000007629395,16.0,0.0,69.3609008789062,26.0,15.0,1.46289026737213,12.0,12.0,0.0
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,1.0,-0.531599998474121,2.0,3.0,-1.0460000038147,1.78999996185303,9.0,0.0,35.3549003601074,22.0,0.0,0.282598555088043,0.0,0.0,2.0
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,1.0,0.284999996423721,2.0,5.0,0.670000016689301,1.78999996185303,4.0,0.0,23.2810001373291,16.0,0.0,0.0812250003218651,0.0,0.0,2.0
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,1.0,0.296499997377396,1.0,5.0,0.726000010967255,1.57000005245209,4.0,0.0,22.1889991760254,12.0,0.0,0.0879122465848923,0.0,0.0,3.0
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,1.14750003814697,3.0,4.0,1.44700002670288,2.45000004768372,13.0,0.0,59.8922004699707,26.0,11.0,1.31675624847412,6.0,6.0,3.0
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,-1.60720002651215,6.0,10.0,3.69799995422363,2.33999991416931,9.0,0.0,34.1161003112793,27.0,1.0,2.58309173583984,0.0,0.0,9.0
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,0.235799998044968,0.0,0.0,2.71000003814697,1.89999997615814,8.0,0.0,29.6734008789062,18.0,0.0,0.055601641535759,0.0,0.0,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,0.321799993515015,1.0,4.0,0.61599999666214,2.00999999046326,11.0,0.0,45.7897987365723,20.0,10.0,0.103555239737034,6.0,6.0,2.0
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,0.647800028324127,4.0,7.0,2.81399989128113,1.78999996185303,6.0,0.0,29.3903999328613,17.0,0.0,0.419644832611084,0.0,0.0,5.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,2.15729999542236,2.0,6.0,2.02500009536743,1.67999994754791,5.0,0.0,29.4885005950928,12.0,2.0,4.65394306182861,0.0,0.0,4.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,0.0399000011384487,0.0,0.0,0.455000013113022,1.67999994754791,8.0,0.0,33.0279006958008,12.0,7.0,0.00159201002679765,6.0,6.0,0.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,1.0,0.571799993515015,1.0,5.0,-0.0729999989271164,1.78999996185303,4.0,0.0,19.4927997589111,11.0,2.0,0.326955229043961,0.0,0.0,4.0
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,1.22809994220734,0.0,0.0,1.08599996566772,1.89999997615814,8.0,0.0,36.7667007446289,14.0,6.0,1.50822961330414,6.0,6.0,0.0
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,1.08790004253387,0.0,0.0,0.874000012874603,2.33999991416931,11.0,0.0,46.8578987121582,17.0,10.0,1.1835263967514,10.0,11.0,0.0
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,1.0,2.20090007781982,1.0,4.0,2.71799993515015,2.45000004768372,11.0,0.0,50.4679985046387,25.0,7.0,4.84396076202393,6.0,6.0,3.0
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.140599995851517,5.0,9.0,0.474000006914139,1.78999996185303,8.0,0.0,32.7500991821289,21.0,3.0,0.0197683591395617,0.0,0.0,2.0
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,3.0,-0.0705000013113022,1.0,3.0,0.902999997138977,1.89999997615814,10.0,0.0,41.7619018554688,18.0,10.0,0.00497025018557906,6.0,6.0,0.0
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,1.49360001087189,6.0,9.0,1.45899999141693,2.23000001907349,15.0,0.0,63.6052017211914,32.0,6.0,2.23084092140198,6.0,6.0,2.0
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.657999992370605,5.0,13.0,0.270999997854233,1.35000002384186,12.0,0.0,48.0792007446289,25.0,6.0,0.432963997125626,0.0,0.0,3.0
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,1.0,-2.56329989433289,2.0,4.0,0.781000018119812,1.78999996185303,10.0,0.0,9.5034999847412,20.0,3.0,6.57050704956055,0.0,6.0,2.0
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,1.22379994392395,2.0,5.0,2.09800004959106,1.57000005245209,4.0,0.0,23.5671997070312,11.0,0.0,1.4976863861084,0.0,0.0,3.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,1.0,-0.506900012493134,1.0,2.0,2.57800006866455,1.67999994754791,10.0,0.0,5.45039987564087,15.0,10.0,0.256947606801987,6.0,6.0,0.0
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,-1.03180003166199,4.0,8.0,2.14499998092651,2.11999988555908,7.0,0.0,29.9531002044678,22.0,1.0,1.06461119651794,0.0,0.0,7.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,2.14079999923706,0.0,0.0,1.97000002861023,1.89999997615814,8.0,0.0,40.3881988525391,12.0,6.0,4.58302450180054,6.0,6.0,0.0
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,1.0,-0.973399996757507,2.0,5.0,0.851000010967255,1.78999996185303,4.0,0.0,18.9986991882324,15.0,0.0,0.947507560253143,0.0,0.0,4.0
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,2.0,-0.110799998044968,1.0,2.0,0.697000026702881,1.89999997615814,10.0,0.0,39.2406005859375,16.0,10.0,0.0122766401618719,6.0,6.0,0.0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,-0.0916000008583069,2.0,6.0,0.690999984741211,1.89999997615814,5.0,0.0,26.2418003082275,16.0,1.0,0.00839055981487036,0.0,0.0,5.0
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,1.0,-0.365799993276596,4.0,7.0,2.95799994468689,2.00999999046326,13.0,0.0,42.7302017211914,29.0,4.0,0.133809641003609,0.0,0.0,2.0
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,0.92519998550415,1.0,2.0,0.757000029087067,2.00999999046326,9.0,0.0,36.157398223877,14.0,8.0,0.855995059013367,6.0,6.0,0.0
+InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,1.0,-2.17919993400574,9.0,10.0,5.94299983978271,3.10999989509583,17.0,1.0,67.342399597168,44.0,7.0,4.7489128112793,6.0,6.0,10.0
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,1.11500000953674,3.0,9.0,1.59700000286102,2.00999999046326,8.0,0.0,35.9161987304688,21.0,5.0,1.24322497844696,0.0,0.0,3.0
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,2.29620003700256,0.0,0.0,2.8659999370575,2.33999991416931,8.0,0.0,39.5197982788086,18.0,6.0,5.27253437042236,6.0,6.0,0.0
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,1.0,1.25530004501343,3.0,4.0,1.61300003528595,2.33999991416931,10.0,0.0,48.4429016113281,21.0,7.0,1.57577812671661,6.0,6.0,3.0
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,1.0,0.643100023269653,4.0,5.0,2.27300000190735,2.23000001907349,15.0,0.0,61.6697998046875,30.0,11.0,0.413577616214752,6.0,6.0,0.0
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,-1.60780000686646,6.0,10.0,3.28299999237061,2.33999991416931,9.0,0.0,35.7762985229492,28.0,1.0,2.58502078056335,0.0,0.0,9.0
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,1.0,0.54830002784729,1.0,2.0,0.902999997138977,2.00999999046326,9.0,0.0,39.4080009460449,17.0,7.0,0.300632894039154,6.0,6.0,0.0
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,1.0,-2.12540006637573,6.0,9.0,3.12700009346008,2.23000001907349,8.0,0.0,30.6450996398926,27.0,0.0,4.51732492446899,0.0,0.0,8.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,2.14499998092651,1.0,3.0,1.75899994373322,1.89999997615814,12.0,0.0,41.1487998962402,16.0,8.0,4.60102510452271,6.0,6.0,0.0
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,1.62600004673004,2.0,2.0,3.79399991035461,2.55999994277954,10.0,0.0,49.2165985107422,24.0,6.0,2.64387607574463,6.0,6.0,2.0
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,2.50950002670288,0.0,0.0,2.54699993133545,1.78999996185303,9.0,0.0,45.1044006347656,12.0,6.0,6.2975902557373,6.0,6.0,0.0
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,1.67519998550415,3.0,5.0,2.40700006484985,2.45000004768372,11.0,0.0,53.1624984741211,26.0,7.0,2.80629515647888,6.0,6.0,2.0
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,1.0,0.638499975204468,1.0,2.0,0.998000025749207,2.11999988555908,8.0,0.0,39.280200958252,17.0,7.0,0.407682240009308,6.0,6.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,-0.47299998998642,2.0,7.0,0.231000006198883,1.78999996185303,6.0,0.0,26.0900001525879,15.0,1.0,0.223728999495506,0.0,0.0,5.0
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,1.0,-0.796500027179718,1.0,2.0,1.65299999713898,1.67999994754791,10.0,0.0,7.10790014266968,16.0,10.0,0.634412229061127,6.0,6.0,0.0
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,1.0,-1.83899998664856,4.0,7.0,1.92200005054474,2.00999999046326,6.0,0.0,26.4794006347656,22.0,0.0,3.38192105293274,0.0,0.0,6.0
+InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,1.96809995174408,2.0,2.0,6.31599998474121,3.44000005722046,24.0,1.0,89.8181991577148,52.0,3.0,3.8734176158905,0.0,0.0,2.0
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,2.0,1.75199997425079,0.0,0.0,3.39100003242493,1.46000003814697,12.0,0.0,53.0316009521484,14.0,8.0,3.06950402259827,6.0,6.0,0.0
+InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,,5.0,8.0,4.56099987030029,2.67000007629395,14.0,0.0,,37.0,6.0,,6.0,6.0,2.0
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,0.429199993610382,0.0,0.0,2.99699997901917,2.23000001907349,8.0,0.0,29.6931991577148,17.0,2.0,0.184212639927864,0.0,0.0,0.0
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.140400007367134,4.0,7.0,2.74300003051758,2.00999999046326,6.0,0.0,34.8385009765625,21.0,0.0,0.0197121594101191,0.0,0.0,3.0
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0210999995470047,1.0,5.0,0.24099999666214,1.57000005245209,4.0,0.0,17.4127998352051,11.0,3.0,0.000445209996541962,0.0,0.0,0.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,1.0,2.17950010299683,0.0,0.0,1.70000004768372,2.33999991416931,10.0,0.0,45.407299041748,22.0,7.0,4.75022029876709,6.0,6.0,0.0
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,1.0,0.367900013923645,1.0,6.0,0.386999994516373,1.89999997615814,5.0,0.0,24.4908008575439,14.0,2.0,0.135350406169891,0.0,0.0,5.0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,-0.134299993515015,2.0,6.0,1.44900000095367,1.89999997615814,5.0,0.0,24.4582996368408,16.0,1.0,0.0180364903062582,0.0,0.0,4.0
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,1.0,-0.681400001049042,2.0,3.0,1.19200003147125,1.67999994754791,12.0,0.0,10.3273000717163,18.0,12.0,0.464305967092514,6.0,6.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,1.0,0.317999988794327,1.0,2.0,1.39100003242493,2.23000001907349,9.0,0.0,43.6360015869141,20.0,7.0,0.101124003529549,6.0,6.0,2.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,1.0,-0.505599975585938,3.0,7.0,1.47300004959106,2.00999999046326,6.0,0.0,29.3173007965088,19.0,2.0,0.255631357431412,0.0,0.0,6.0
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,3.98539996147156,8.0,11.0,4.23000001907349,1.89999997615814,18.0,0.0,92.4509963989258,34.0,6.0,15.8834133148193,6.0,6.0,2.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,0.840300023555756,0.0,0.0,0.94599997997284,2.00999999046326,7.0,0.0,32.5612983703613,13.0,7.0,0.706104099750519,6.0,6.0,0.0
+InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,1.0,3.7014000415802,7.0,16.0,4.28999996185303,3.0,15.0,0.0,73.6714019775391,42.0,2.0,13.7003622055054,0.0,0.0,12.0
+InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,2.97769999504089,3.0,4.0,3.79500007629395,2.23000001907349,18.0,0.0,137.143600463867,33.0,6.0,8.86669731140137,6.0,6.0,0.0
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,2.30780005455017,1.0,6.0,2.74000000953674,2.11999988555908,5.0,0.0,28.8584003448486,16.0,4.0,5.32594060897827,0.0,0.0,4.0
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,1.0,-0.556500017642975,0.0,0.0,0.0209999997168779,1.67999994754791,6.0,0.0,23.1618003845215,15.0,0.0,0.30969226360321,0.0,0.0,0.0
+InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,1.0,-1.01339995861053,9.0,7.0,1.1710000038147,2.45000004768372,19.0,0.0,77.3302001953125,42.0,9.0,1.02697956562042,6.0,6.0,3.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,-0.238999992609024,2.0,2.0,2.33400011062622,1.78999996185303,11.0,0.0,9.17969989776611,16.0,11.0,0.0571210011839867,6.0,6.0,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,1.51470005512238,1.0,2.0,2.93799996376038,2.33999991416931,8.0,0.0,40.0862007141113,18.0,6.0,2.2943160533905,6.0,6.0,2.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,1.0,-0.505599975585938,3.0,7.0,1.47300004959106,2.00999999046326,6.0,0.0,29.3173007965088,19.0,2.0,0.255631357431412,0.0,0.0,6.0
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,0.227899998426437,2.0,3.0,1.84599995613098,1.78999996185303,8.0,0.0,33.1856002807617,22.0,0.0,0.0519384108483791,0.0,0.0,2.0
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,2.0,-1.19770002365112,1.0,5.0,-0.814999997615814,1.57000005245209,4.0,0.0,20.7954998016357,14.0,0.0,1.43448531627655,0.0,0.0,3.0
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,3.11240005493164,1.0,8.0,3.12800002098083,2.33999991416931,7.0,0.0,40.2053985595703,22.0,4.0,9.68703365325928,0.0,0.0,6.0
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,2.0,1.01460003852844,0.0,0.0,2.23699998855591,1.67999994754791,10.0,0.0,43.5992012023926,14.0,8.0,1.02941310405731,6.0,6.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,1.0,1.33529996871948,2.0,3.0,1.81299996376038,2.33999991416931,10.0,0.0,47.8559989929199,23.0,7.0,1.78302609920502,6.0,6.0,2.0
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,-1.13520002365112,13.0,18.0,3.76999998092651,2.55999994277954,17.0,1.0,59.1324005126953,44.0,3.0,1.28867900371552,0.0,0.0,10.0
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.10419999808073,0.0,5.0,-0.657000005245209,1.57000005245209,4.0,0.0,16.9463996887207,7.0,2.0,0.0108576398342848,0.0,0.0,3.0
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,-0.853399991989136,0.0,0.0,1.84200000762939,2.45000004768372,13.0,0.0,42.521800994873,25.0,2.0,0.728291571140289,0.0,0.0,0.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,0.697700023651123,1.0,3.0,2.77900004386902,1.67999994754791,10.0,0.0,8.50139999389648,14.0,9.0,0.486785292625427,6.0,6.0,0.0
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,1.0,-0.0522000007331371,1.0,2.0,1.74899995326996,1.57000005245209,11.0,0.0,12.72350025177,16.0,10.0,0.00272484007291496,6.0,6.0,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,1.0,-0.140599995851517,0.0,4.0,0.577000021934509,1.46000003814697,3.0,0.0,15.2531995773315,9.0,3.0,0.0197683591395617,0.0,0.0,2.0
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,0.82099997997284,1.0,2.0,1.35500001907349,1.89999997615814,10.0,0.0,42.3512992858887,15.0,9.0,0.674040973186493,6.0,6.0,0.0
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,1.0,-2.9909999370575,8.0,11.0,4.19799995422363,2.45000004768372,10.0,0.0,38.1258010864258,34.0,0.0,8.94608116149902,0.0,0.0,10.0
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,1.0,-0.846499979496002,4.0,9.0,2.35999989509583,2.23000001907349,8.0,0.0,31.2717990875244,23.0,2.0,0.716562271118164,0.0,0.0,8.0
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,1.0,-3.85500001907349,11.0,14.0,5.90500020980835,2.77999997138977,13.0,2.0,46.8605995178223,43.0,0.0,14.8610248565674,0.0,0.0,13.0
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,-0.200699999928474,3.0,3.0,4.78200006484985,2.33999991416931,17.0,0.0,4.5048999786377,25.0,16.0,0.0402804911136627,12.0,12.0,0.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,0.222499996423721,1.0,7.0,0.763000011444092,2.00999999046326,6.0,0.0,27.1746006011963,17.0,2.0,0.0495062507688999,0.0,0.0,5.0
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,1.0,-1.26300001144409,2.0,5.0,0.783999979496002,1.78999996185303,4.0,0.0,20.6562004089355,16.0,0.0,1.59516894817352,0.0,0.0,4.0
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,2.30879998207092,0.0,0.0,2.32200002670288,1.89999997615814,8.0,0.0,46.0242004394531,12.0,6.0,5.33055734634399,6.0,6.0,0.0
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.718400001525879,0.0,3.0,3.68799996376038,1.24000000953674,3.0,0.0,45.6068992614746,5.0,0.0,0.51609855890274,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,2.0,1.12339997291565,1.0,6.0,0.976999998092651,1.24000000953674,5.0,0.0,23.8766002655029,9.0,3.0,1.26202750205994,0.0,0.0,2.0
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,1.0,-0.549499988555908,0.0,0.0,0.34400001168251,1.89999997615814,8.0,0.0,32.9366989135742,21.0,0.0,0.301950246095657,0.0,0.0,0.0
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,1.0,1.72160005569458,2.0,9.0,2.77500009536743,2.23000001907349,8.0,0.0,41.8714981079102,28.0,0.0,2.96390652656555,0.0,0.0,5.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,1.0,-0.0463000014424324,2.0,2.0,0.58899998664856,2.00999999046326,11.0,0.0,44.2785987854004,19.0,10.0,0.00214368989691138,6.0,6.0,0.0
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,1.0,1.62119996547699,1.0,3.0,1.21899998188019,2.00999999046326,11.0,0.0,49.1105003356934,19.0,9.0,2.62828946113586,6.0,6.0,0.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,2.74259996414185,0.0,0.0,3.25799989700317,2.45000004768372,9.0,0.0,43.8017997741699,21.0,6.0,7.52185487747192,6.0,6.0,0.0
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,1.09420001506805,4.0,9.0,1.61099994182587,2.00999999046326,8.0,0.0,35.3437995910645,21.0,5.0,1.1972736120224,0.0,0.0,3.0
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,-1.17030000686646,6.0,10.0,2.72900009155273,2.11999988555908,9.0,0.0,33.9734001159668,26.0,3.0,1.36960208415985,0.0,0.0,6.0
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,-0.0931999981403351,2.0,3.0,2.5699999332428,1.46000003814697,12.0,0.0,5.77159976959229,16.0,12.0,0.00868623983114958,6.0,6.0,0.0
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,1.51279997825623,2.0,5.0,2.7739999294281,1.57000005245209,4.0,0.0,29.534200668335,11.0,0.0,2.28856372833252,0.0,0.0,3.0
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,-0.73089998960495,1.0,3.0,-0.24600000679493,2.00999999046326,9.0,0.0,36.9365997314453,16.0,8.0,0.534214794635773,6.0,6.0,2.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,-0.483700007200241,0.0,0.0,0.757000029087067,1.78999996185303,5.0,0.0,18.8031997680664,11.0,3.0,0.233965694904327,0.0,0.0,0.0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,-0.196199998259544,10.0,7.0,3.22399997711182,2.77999997138977,20.0,0.0,73.9672012329102,42.0,12.0,0.0384944416582584,6.0,6.0,4.0
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,1.05809998512268,2.0,4.0,0.310999989509583,2.11999988555908,12.0,0.0,46.7025985717773,19.0,11.0,1.11957561969757,6.0,6.0,0.0
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,1.8286999464035,9.0,16.0,1.37399995326996,1.67999994754791,15.0,0.0,51.3498992919922,31.0,10.0,3.3441436290741,0.0,0.0,2.0
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,1.0,1.01900005340576,1.0,3.0,1.32000005245209,1.67999994754791,12.0,0.0,39.847900390625,17.0,7.0,1.03836095333099,6.0,6.0,0.0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,1.86360001564026,1.0,3.0,1.90900003910065,1.78999996185303,11.0,0.0,47.6445007324219,16.0,9.0,3.47300505638123,6.0,6.0,0.0
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,1.0,-0.975000023841858,1.0,4.0,0.215000003576279,1.67999994754791,3.0,0.0,17.7446002960205,13.0,0.0,0.950625002384186,0.0,0.0,3.0
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,1.0,1.6554000377655,0.0,0.0,1.49300003051758,2.00999999046326,9.0,0.0,41.5595016479492,16.0,7.0,2.74034905433655,6.0,6.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,2.0,-1.25680005550385,1.0,2.0,1.54799997806549,1.57000005245209,11.0,0.0,9.67249965667725,17.0,11.0,1.57954621315002,6.0,6.0,0.0
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,2.0,-1.18700003623962,1.0,4.0,-1.27499997615814,1.46000003814697,3.0,0.0,16.2110996246338,11.0,0.0,1.40896904468536,0.0,0.0,2.0
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,1.0,1.65960001945496,3.0,6.0,2.61899995803833,2.55999994277954,12.0,0.0,55.3855018615723,28.0,6.0,2.75427222251892,6.0,6.0,4.0
+InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,-0.953999996185303,10.0,16.0,2.92600011825562,2.33999991416931,15.0,0.0,55.6199989318848,36.0,8.0,0.910116016864777,0.0,0.0,4.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,-1.63800001144409,12.0,17.0,3.35999989509583,2.23000001907349,16.0,1.0,60.3110008239746,44.0,5.0,2.68304395675659,0.0,0.0,4.0
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,0.289400011301041,4.0,5.0,2.61700010299683,2.45000004768372,11.0,0.0,48.3367004394531,25.0,7.0,0.0837523564696312,6.0,6.0,4.0
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,1.0,1.82410001754761,2.0,6.0,2.31599998474121,1.89999997615814,14.0,0.0,62.086799621582,24.0,10.0,3.32734084129333,6.0,6.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,-0.231600001454353,1.0,2.0,0.785000026226044,2.23000001907349,9.0,0.0,40.9931983947754,20.0,6.0,0.0536385588347912,6.0,6.0,2.0
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,0.935800015926361,3.0,6.0,2.45600008964539,1.67999994754791,5.0,0.0,26.4787998199463,14.0,0.0,0.875721633434296,0.0,0.0,4.0
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,1.54530000686646,0.0,0.0,2.27999997138977,2.23000001907349,9.0,0.0,38.0587005615234,25.0,0.0,2.38795208930969,0.0,0.0,0.0
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,2.0,-1.76460003852844,2.0,5.0,-0.984000027179718,1.57000005245209,4.0,0.0,20.7801990509033,15.0,0.0,3.11381316184998,0.0,0.0,3.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,1.0,-0.55349999666214,2.0,2.0,2.46499991416931,1.35000002384186,13.0,0.0,8.33619976043701,17.0,13.0,0.306362241506577,6.0,6.0,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,1.0,-0.0463000014424324,2.0,2.0,1.01800000667572,2.00999999046326,11.0,0.0,44.2785987854004,19.0,10.0,0.00214368989691138,6.0,6.0,0.0
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,-2.47119998931885,9.0,13.0,5.40500020980835,2.67000007629395,12.0,1.0,42.8508987426758,36.0,1.0,6.10682964324951,0.0,0.0,12.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,-0.0465999990701675,1.0,3.0,2.89400005340576,1.78999996185303,9.0,0.0,2.88579988479614,14.0,9.0,0.00217155995778739,6.0,6.0,0.0
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.0,1.0320999622345,1.0,8.0,1.05999994277954,2.11999988555908,7.0,0.0,32.6320991516113,20.0,2.0,1.06523036956787,0.0,0.0,5.0
+InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,,4.0,5.0,2.61400008201599,2.00999999046326,16.0,0.0,,34.0,8.0,,0.0,0.0,5.0
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,0.730799973011017,1.0,0.0,1.79499995708466,2.55999994277954,13.0,0.0,55.9019012451172,21.0,12.0,0.534068644046783,12.0,12.0,0.0
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,1.0,-2.12700009346008,5.0,8.0,2.4909999370575,2.11999988555908,7.0,0.0,29.3910007476807,25.0,0.0,4.52412891387939,0.0,0.0,7.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,1.51820003986359,1.0,5.0,2.09899997711182,1.57000005245209,4.0,0.0,25.2765998840332,9.0,2.0,2.30493116378784,0.0,0.0,3.0
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,1.0,-0.107799999415874,2.0,2.0,1.19900000095367,2.11999988555908,12.0,0.0,48.7551002502441,22.0,10.0,0.0116208400577307,6.0,6.0,0.0
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,1.0,0.406399995088577,2.0,2.0,1.34200000762939,1.89999997615814,12.0,0.0,51.812801361084,19.0,10.0,0.165160953998566,6.0,6.0,0.0
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,1.0,1.51020002365112,3.0,3.0,2.125,2.55999994277954,17.0,0.0,67.9163970947266,26.0,16.0,2.28070402145386,12.0,12.0,0.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,0.874100029468536,0.0,0.0,1.067999958992,2.23000001907349,10.0,0.0,39.8465003967285,17.0,7.0,0.764050781726837,6.0,6.0,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,1.0,0.65310001373291,0.0,0.0,0.926999986171722,2.11999988555908,8.0,0.0,38.7876014709473,17.0,7.0,0.426539599895477,6.0,6.0,0.0
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,2.0,0.092799998819828,2.0,4.0,0.936999976634979,1.89999997615814,12.0,0.0,44.9351005554199,20.0,11.0,0.00861184019595385,6.0,6.0,0.0
+InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,1.0,2.5524001121521,3.0,5.0,3.13299989700317,2.45000004768372,15.0,0.0,63.434398651123,32.0,10.0,6.51474571228027,6.0,6.0,0.0
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,1.0,-0.242799997329712,1.0,3.0,0.119000002741814,2.11999988555908,10.0,0.0,44.0559005737305,19.0,9.0,0.0589518398046494,6.0,6.0,2.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.0,0.272700011730194,3.0,5.0,0.601000010967255,2.11999988555908,12.0,0.0,49.567699432373,23.0,10.0,0.0743652880191803,6.0,6.0,2.0
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,0.505299985408783,2.0,2.0,2.4300000667572,1.67999994754791,12.0,0.0,14.7952995300293,16.0,11.0,0.255328088998795,6.0,6.0,0.0
+InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,,1.0,3.0,2.18499994277954,1.89999997615814,9.0,0.0,,15.0,9.0,,6.0,6.0,0.0
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,1.0,-0.985700011253357,1.0,5.0,0.675000011920929,1.78999996185303,4.0,0.0,22.3290004730225,16.0,0.0,0.971604466438293,0.0,0.0,4.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,-0.238999992609024,2.0,2.0,2.54500007629395,1.78999996185303,11.0,0.0,9.17969989776611,16.0,11.0,0.0571210011839867,6.0,6.0,0.0
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,2.58719992637634,0.0,0.0,2.36199998855591,2.00999999046326,9.0,0.0,44.6702003479004,15.0,6.0,6.69360399246216,6.0,6.0,0.0
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,2.05999994277954,1.0,3.0,2.34200000762939,1.89999997615814,12.0,0.0,54.6547012329102,17.0,8.0,4.2435998916626,6.0,6.0,2.0
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,-1.89579999446869,7.0,11.0,3.85199999809265,2.45000004768372,10.0,0.0,38.6879005432129,31.0,1.0,3.59405755996704,0.0,0.0,10.0
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,3.0,0.563099980354309,1.0,3.0,1.31400001049042,1.89999997615814,10.0,0.0,39.8176002502441,17.0,10.0,0.317081600427628,6.0,6.0,0.0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,1.0,0.316199988126755,0.0,4.0,-0.231000006198883,1.67999994754791,3.0,0.0,15.0410003662109,8.0,2.0,0.0999824404716492,0.0,0.0,3.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,1.0,0.906300008296967,3.0,5.0,1.65199995040894,2.11999988555908,12.0,0.0,47.6234016418457,22.0,10.0,0.821379661560059,6.0,6.0,2.0
+InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,2.50430011749268,4.0,7.0,7.24399995803833,3.54999995231628,22.0,1.0,89.8442993164062,55.0,2.0,6.27151870727539,0.0,0.0,5.0
+InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,,1.0,4.0,3.46499991416931,2.23000001907349,10.0,0.0,,25.0,7.0,,6.0,6.0,0.0
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,2.0,-1.08749997615814,2.0,3.0,-1.30900001525879,1.78999996185303,9.0,0.0,38.6932983398438,24.0,0.0,1.18265628814697,0.0,0.0,2.0
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,3.6340000629425,1.0,10.0,4.4520001411438,1.24000000953674,9.0,0.0,50.6963996887207,10.0,4.0,13.2059564590454,0.0,0.0,4.0
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,2.28220009803772,4.0,7.0,1.80599999427795,2.45000004768372,13.0,0.0,55.1688003540039,25.0,6.0,5.20843696594238,6.0,6.0,3.0
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.0,0.307200014591217,1.0,4.0,0.266000002622604,1.46000003814697,3.0,0.0,17.6046009063721,9.0,0.0,0.0943718403577805,0.0,0.0,2.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,1.40339994430542,0.0,0.0,2.08200001716614,2.11999988555908,6.0,0.0,30.9557991027832,12.0,6.0,1.96953153610229,6.0,6.0,0.0
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,2.19840002059937,0.0,0.0,2.99399995803833,1.67999994754791,10.0,0.0,55.1638984680176,13.0,7.0,4.83296251296997,6.0,6.0,0.0
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,2.15179991722107,2.0,2.0,2.26600003242493,2.77999997138977,15.0,0.0,64.8173980712891,24.0,14.0,4.6302433013916,12.0,12.0,0.0
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,-0.516300022602081,6.0,10.0,2.62400007247925,2.11999988555908,9.0,0.0,35.464900970459,26.0,3.0,0.266565680503845,0.0,0.0,6.0
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,2.65779995918274,2.0,9.0,3.41100001335144,2.23000001907349,8.0,0.0,46.7944984436035,27.0,0.0,7.0639009475708,0.0,0.0,3.0
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,1.0,-0.162100002169609,4.0,4.0,0.460999995470047,2.00999999046326,15.0,0.0,56.0421981811523,26.0,13.0,0.0262764096260071,6.0,6.0,0.0
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,1.0,-1.01769995689392,4.0,8.0,1.87999999523163,1.89999997615814,7.0,0.0,26.4020004272461,20.0,3.0,1.03571331501007,0.0,0.0,6.0
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,1.0,-0.779100000858307,2.0,7.0,1.51699995994568,2.00999999046326,6.0,0.0,28.2206993103027,21.0,0.0,0.606996834278107,0.0,0.0,5.0
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,1.0,-1.54939997196198,4.0,7.0,1.9889999628067,2.00999999046326,6.0,0.0,24.8218994140625,21.0,0.0,2.40064024925232,0.0,0.0,6.0
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.271499991416931,2.0,6.0,0.663999974727631,1.67999994754791,5.0,0.0,21.706600189209,14.0,3.0,0.0737122520804405,0.0,0.0,2.0
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,0.480399996042252,1.0,6.0,0.731000006198883,1.89999997615814,5.0,0.0,25.8570003509521,16.0,1.0,0.23078416287899,0.0,0.0,4.0
+InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,2.0,-1.1570999622345,1.0,5.0,-0.279000014066696,1.78999996185303,17.0,0.0,35.7252006530762,33.0,6.0,1.33888041973114,6.0,6.0,0.0
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,-0.0353999994695187,3.0,4.0,2.2409999370575,1.78999996185303,13.0,0.0,14.8741998672485,20.0,12.0,0.00125315994955599,6.0,6.0,0.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,1.0,-1.26059997081757,5.0,9.0,2.85500001907349,2.23000001907349,8.0,0.0,35.0635986328125,27.0,0.0,1.58911240100861,0.0,0.0,7.0
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,-2.47180008888245,9.0,13.0,4.98999977111816,2.67000007629395,12.0,0.0,44.511100769043,37.0,1.0,6.10979509353638,0.0,0.0,12.0
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,1.0,1.86580002307892,2.0,5.0,3.28699994087219,2.55999994277954,12.0,0.0,55.3163986206055,28.0,7.0,3.48120975494385,6.0,6.0,4.0
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,2.47560000419617,2.0,2.0,2.72199988365173,2.33999991416931,10.0,0.0,48.9906005859375,19.0,8.0,6.12859535217285,6.0,6.0,2.0
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,1.24440002441406,0.0,2.0,2.42199993133545,1.78999996185303,11.0,0.0,62.1787986755371,14.0,9.0,1.54853141307831,6.0,6.0,0.0
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,1.0,1.01900005340576,1.0,3.0,1.32000005245209,1.67999994754791,12.0,0.0,39.847900390625,17.0,7.0,1.03836095333099,6.0,6.0,0.0
+InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,1.0,1.97979998588562,4.0,4.0,4.05200004577637,1.78999996185303,17.0,0.0,91.2618026733398,29.0,13.0,3.9196081161499,6.0,6.0,4.0
+InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,1.0,-0.642799973487854,2.0,0.0,3.64199995994568,2.23000001907349,13.0,0.0,22.4853992462158,26.0,6.0,0.413191825151443,6.0,6.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,2.0,-1.47660005092621,1.0,4.0,-1.34200000762939,1.46000003814697,3.0,0.0,17.8686008453369,12.0,0.0,2.18034744262695,0.0,0.0,2.0
+InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,2.0,3.67840003967285,2.0,3.0,4.97800016403198,2.45000004768372,22.0,0.0,95.1718978881836,33.0,7.0,13.5306262969971,12.0,12.0,3.0
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,1.16419994831085,0.0,0.0,2.30599999427795,1.67999994754791,6.0,0.0,32.1264991760254,13.0,0.0,1.35536158084869,0.0,0.0,0.0
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,2.0576000213623,0.0,1.0,1.63699996471405,2.11999988555908,10.0,0.0,44.9324989318848,16.0,8.0,4.233717918396,6.0,6.0,0.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,1.74279999732971,0.0,5.0,2.64199995994568,1.35000002384186,4.0,0.0,25.2621994018555,6.0,2.0,3.03735184669495,0.0,0.0,2.0
+InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,1.0,1.40919995307922,3.0,5.0,1.86500000953674,2.23000001907349,15.0,0.0,63.4287986755371,31.0,11.0,1.98584461212158,6.0,6.0,0.0
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,3.70840001106262,6.0,9.0,4.17500019073486,1.46000003814697,18.0,0.0,79.4259033203125,29.0,11.0,13.7522306442261,6.0,6.0,2.0
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.0,-0.166600003838539,2.0,4.0,0.372000008821487,2.23000001907349,11.0,0.0,49.0793991088867,22.0,9.0,0.0277555603533983,6.0,6.0,3.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,1.0,0.124200001358986,1.0,5.0,0.578999996185303,1.78999996185303,4.0,0.0,21.5445995330811,15.0,0.0,0.0154256401583552,0.0,0.0,3.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.754199981689453,7.0,10.0,3.71399998664856,2.11999988555908,9.0,0.0,52.0564002990723,28.0,0.0,0.568817615509033,0.0,0.0,3.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,-0.281399995088577,0.0,0.0,-0.0410000011324883,1.89999997615814,6.0,0.0,27.3862991333008,11.0,6.0,0.079185962677002,6.0,6.0,0.0
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,1.0,-1.55099999904633,3.0,6.0,1.35300004482269,1.89999997615814,5.0,0.0,23.5678005218506,19.0,0.0,2.40560102462769,0.0,0.0,5.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,2.2056999206543,2.0,6.0,2.37899994850159,1.46000003814697,5.0,0.0,29.6690998077393,11.0,0.0,4.8651123046875,0.0,0.0,3.0
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,1.0,0.470400005578995,2.0,3.0,2.37100005149841,2.33999991416931,10.0,0.0,45.0168991088867,22.0,7.0,0.221276164054871,6.0,6.0,3.0
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,1.0,0.137700006365776,3.0,2.0,1.36099994182587,1.57000005245209,15.0,0.0,27.659200668335,21.0,13.0,0.0189612898975611,6.0,6.0,0.0
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,1.41680002212524,0.0,2.0,1.52999997138977,1.78999996185303,11.0,0.0,46.9721984863281,14.0,9.0,2.00732231140137,6.0,6.0,0.0
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,1.0,1.6985000371933,2.0,5.0,2.10400009155273,2.00999999046326,13.0,0.0,58.6402015686035,22.0,9.0,2.88490223884583,6.0,6.0,3.0
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,1.0,-1.83739995956421,5.0,8.0,2.55800008773804,2.11999988555908,7.0,0.0,27.7334995269775,24.0,0.0,3.37603878974915,0.0,0.0,7.0
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,1.29209995269775,0.0,0.0,0.672999978065491,2.45000004768372,14.0,0.0,53.7331008911133,21.0,12.0,1.66952240467072,6.0,6.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,2.14079999923706,0.0,0.0,1.97000002861023,1.89999997615814,8.0,0.0,40.3881988525391,12.0,6.0,4.58302450180054,6.0,6.0,0.0
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,1.0,-3.27900004386902,9.0,12.0,4.76700019836426,2.55999994277954,11.0,0.0,41.0373992919922,37.0,0.0,10.7518405914307,0.0,0.0,11.0
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,1.29390001296997,1.0,2.0,1.12300002574921,1.89999997615814,10.0,0.0,40.8736000061035,14.0,8.0,1.6741771697998,6.0,6.0,0.0
+InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,,4.0,5.0,3.06900000572205,2.00999999046326,16.0,0.0,,34.0,8.0,,0.0,0.0,5.0
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,1.75909996032715,2.0,0.0,2.16300010681152,2.67000007629395,14.0,0.0,62.1861000061035,23.0,13.0,3.09443283081055,12.0,12.0,0.0
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,1.0,-1.48329997062683,6.0,7.0,3.05200004577637,2.55999994277954,14.0,0.0,57.7097015380859,33.0,8.0,2.20017886161804,6.0,6.0,6.0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,1.0,2.3150999546051,0.0,0.0,3.04299998283386,1.57000005245209,11.0,0.0,51.4261016845703,13.0,7.0,5.35968780517578,6.0,6.0,0.0
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,0.558000028133392,6.0,11.0,1.18900001049042,1.78999996185303,10.0,0.0,37.1136016845703,23.0,3.0,0.311363995075226,0.0,0.0,3.0
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,1.0,0.911700010299683,0.0,1.0,0.25,2.00999999046326,11.0,0.0,42.168701171875,19.0,9.0,0.831196904182434,6.0,6.0,0.0
+InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,2.0,-0.232700005173683,4.0,5.0,3.06900000572205,2.11999988555908,16.0,0.0,58.051399230957,34.0,8.0,0.0541492886841297,0.0,0.0,4.0
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,-1.72990000247955,7.0,11.0,2.31599998474121,2.23000001907349,10.0,0.0,41.6621017456055,30.0,3.0,2.99255394935608,0.0,0.0,4.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,1.6172000169754,0.0,3.0,2.07399988174438,1.24000000953674,3.0,0.0,21.364200592041,5.0,0.0,2.6153359413147,0.0,0.0,0.0
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,1.0,0.72409999370575,4.0,5.0,2.15799999237061,2.33999991416931,14.0,0.0,59.8418006896973,29.0,10.0,0.524320781230927,6.0,6.0,2.0
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,1.68889999389648,0.0,1.0,1.48199999332428,2.23000001907349,9.0,0.0,40.2163009643555,16.0,8.0,2.85238313674927,6.0,6.0,0.0
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,1.28559994697571,3.0,8.0,2.87599992752075,1.89999997615814,7.0,0.0,45.9776000976562,22.0,0.0,1.65276730060577,0.0,0.0,3.0
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,2.0,1.12619996070862,1.0,3.0,1.38800001144409,2.00999999046326,9.0,0.0,38.212100982666,16.0,9.0,1.26832640171051,6.0,6.0,0.0
+InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,2.0,-0.927500009536743,3.0,5.0,,1.78999996185303,16.0,,37.1203994750977,32.0,10.0,0.860256254673004,6.0,6.0,2.0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,-0.196199998259544,10.0,7.0,3.43499994277954,2.77999997138977,20.0,0.0,73.9672012329102,42.0,12.0,0.0384944416582584,6.0,6.0,4.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,2.0,-0.344300001859665,0.0,0.0,-0.174999997019768,1.67999994754791,6.0,0.0,24.4801998138428,16.0,0.0,0.118542492389679,0.0,0.0,0.0
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,-0.266699999570847,1.0,2.0,0.39300000667572,2.11999988555908,8.0,0.0,36.8862991333008,17.0,6.0,0.0711288899183273,6.0,6.0,2.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,2.42880010604858,0.0,6.0,3.02600002288818,1.24000000953674,5.0,0.0,30.9454002380371,6.0,2.0,5.89906930923462,0.0,0.0,2.0
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,0.457500010728836,4.0,5.0,4.64499998092651,2.67000007629395,11.0,0.0,49.2346000671387,27.0,6.0,0.209306254982948,6.0,6.0,5.0
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,1.0,1.28670001029968,0.0,0.0,1.12699997425079,2.11999988555908,8.0,0.0,36.8432998657227,16.0,7.0,1.65559685230255,6.0,6.0,0.0
+InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,2.0,0.313499987125397,3.0,3.0,1.42200005054474,2.45000004768372,18.0,0.0,71.4662017822266,28.0,17.0,0.0982822477817535,12.0,12.0,0.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,1.33379995822906,7.0,10.0,3.71399998664856,2.11999988555908,9.0,0.0,50.815601348877,28.0,0.0,1.77902245521545,0.0,0.0,4.0
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,1.0,0.625699996948242,4.0,9.0,0.00499999988824129,1.78999996185303,8.0,0.0,32.7098999023438,19.0,5.0,0.391500502824783,0.0,0.0,3.0
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,1.0,1.35769999027252,1.0,2.0,2.28399991989136,1.78999996185303,11.0,0.0,52.703498840332,15.0,9.0,1.84334933757782,6.0,6.0,0.0
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,0.65939998626709,0.0,0.0,1.07700002193451,1.89999997615814,8.0,0.0,42.0397987365723,14.0,7.0,0.434808373451233,6.0,6.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,2.39919996261597,1.0,6.0,2.57599997520447,1.24000000953674,5.0,0.0,30.7637996673584,8.0,0.0,5.75616073608398,0.0,0.0,2.0
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,1.62080001831055,1.0,2.0,1.95299994945526,2.33999991416931,10.0,0.0,48.8568992614746,23.0,7.0,2.62699270248413,6.0,6.0,0.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.0,0.972699999809265,3.0,10.0,1.63300001621246,1.46000003814697,9.0,0.0,40.3573989868164,20.0,6.0,0.946145296096802,0.0,0.0,0.0
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,1.91789996623993,2.0,3.0,1.52100002765656,1.89999997615814,12.0,0.0,41.2440986633301,17.0,8.0,3.67834043502808,6.0,6.0,0.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,1.0,1.20899999141693,0.0,0.0,1.31200003623962,1.89999997615814,8.0,0.0,37.2775001525879,13.0,7.0,1.46168100833893,6.0,6.0,0.0
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,0.774200022220612,7.0,10.0,5.2979998588562,2.55999994277954,9.0,1.0,40.8443984985352,28.0,2.0,0.599385619163513,0.0,0.0,10.0
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,-0.980700016021729,3.0,5.0,2.36100006103516,2.23000001907349,11.0,0.0,34.3196983337402,25.0,5.0,0.961772501468658,0.0,0.0,3.0
+InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0,2.73169994354248,4.0,4.0,3.33800005912781,3.10999989509583,20.0,0.0,85.1666030883789,37.0,15.0,7.46218490600586,12.0,12.0,3.0
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,-0.594299972057343,4.0,8.0,1.59099996089935,1.89999997615814,7.0,0.0,28.1501998901367,20.0,3.0,0.35319247841835,0.0,0.0,4.0
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,2.0,0.645900011062622,0.0,0.0,1.6599999666214,1.78999996185303,9.0,0.0,38.882999420166,14.0,8.0,0.417186796665192,6.0,6.0,0.0
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,1.0,0.469500005245209,1.0,2.0,0.526000022888184,2.11999988555908,8.0,0.0,38.6699981689453,17.0,6.0,0.220430254936218,6.0,6.0,0.0
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,1.0,0.63510000705719,2.0,8.0,1.69400000572205,2.11999988555908,7.0,0.0,34.4981002807617,24.0,0.0,0.403352022171021,0.0,0.0,5.0
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.0,-1.48730003833771,1.0,5.0,-0.882000029087067,1.57000005245209,4.0,0.0,22.4529991149902,15.0,0.0,2.21206140518188,0.0,0.0,3.0
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,0.764599978923798,2.0,2.0,-0.247999995946884,1.78999996185303,13.0,0.0,52.3466987609863,25.0,8.0,0.584613144397736,0.0,0.0,2.0
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,1.75279998779297,1.0,2.0,1.58399999141693,1.89999997615814,10.0,0.0,45.4620018005371,14.0,8.0,3.0723078250885,6.0,6.0,0.0
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.0,-1.15129995346069,3.0,4.0,-0.381000012159348,2.11999988555908,10.0,0.0,41.2200012207031,21.0,6.0,1.32549166679382,6.0,6.0,3.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,1.07290005683899,0.0,2.0,1.51900005340576,1.35000002384186,2.0,0.0,16.4382991790771,5.0,0.0,1.15111446380615,0.0,0.0,0.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,1.90980005264282,5.0,8.0,2.99799990653992,1.89999997615814,7.0,0.0,44.9924011230469,22.0,0.0,3.64733600616455,0.0,0.0,2.0
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,1.0,0.28150001168251,4.0,8.0,0.200000002980232,1.89999997615814,7.0,0.0,34.8680000305176,23.0,0.0,0.0792422518134117,0.0,0.0,2.0
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,0.817099988460541,1.0,3.0,2.72399997711182,1.67999994754791,10.0,0.0,104.348098754883,14.0,9.0,0.667652428150177,6.0,6.0,0.0
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,1.30229997634888,1.0,7.0,0.931999981403351,2.00999999046326,6.0,0.0,29.8971996307373,19.0,1.0,1.69598531723022,0.0,0.0,4.0
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,-0.541899979114532,4.0,2.0,1.3309999704361,2.23000001907349,15.0,0.0,60.4365997314453,29.0,11.0,0.293655604124069,6.0,6.0,0.0
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,-2.75979995727539,10.0,14.0,5.55900001525879,2.77999997138977,13.0,1.0,47.4226989746094,40.0,1.0,7.61649608612061,0.0,0.0,13.0
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,-1.04939997196198,3.0,6.0,3.75399994850159,2.11999988555908,5.0,0.0,23.4437999725342,20.0,0.0,1.10124039649963,0.0,0.0,6.0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,3.14479994773865,1.0,2.0,2.80200004577637,1.78999996185303,11.0,0.0,54.5499992370605,15.0,6.0,9.88976669311523,6.0,6.0,0.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.0,0.532599985599518,5.0,14.0,0.953999996185303,1.46000003814697,13.0,0.0,53.7678985595703,27.0,9.0,0.283662766218185,0.0,0.0,2.0
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,0.919700026512146,2.0,2.0,0.896000027656555,2.45000004768372,16.0,0.0,68.782096862793,23.0,14.0,0.845848083496094,12.0,12.0,0.0
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,0.969299972057343,0.0,0.0,2.12700009346008,2.45000004768372,12.0,0.0,43.7625007629395,27.0,1.0,0.939542472362518,0.0,0.0,0.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,1.0,0.206699997186661,0.0,0.0,0.535000026226044,2.00999999046326,7.0,0.0,34.5055999755859,14.0,7.0,0.0427248887717724,6.0,6.0,0.0
\ No newline at end of file
diff --git a/cv/data/csv/FHM_electronic_cpsa.csv b/cv/data/csv/FHM_electronic_cpsa.csv
index 16ec5d2..36b0ee8 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
-SMILES,RHSA,FNSA-3,FPSA-2,PNSA-2,PPSA-2,WNSA-1,FPSA-3,DPSA-1,PNSA-3,PPSA-3,TPSA,WNSA-2,DPSA-2,WNSA-3,DPSA-3,THSA,WPSA-1,apol,WPSA-2,bpol,RNCG,WPSA-3,nHBAcc,RPSA,RNCS,RPCG,FNSA-1,FPSA-1,nHBDon,RPCS,FNSA-2,PNSA-1,PPSA-1
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.970845103263855,-0.0168347228318453,0.67123681306839,-57.9615592956543,287.508850097656,30.7808132171631,0.0301446504890919,284.601226806641,-7.21076631546021,12.9117679595947,12.4878311157227,-24.8265018463135,345.470428466797,-3.08856606483459,20.1225337982178,415.839172363281,152.683212280273,34.8890686035156,123.147811889648,20.110933303833,0.374400407075882,5.53045892715454,1.0,0.0291549004614353,4.67544889450073,0.153885245323181,0.167775750160217,0.832224249839783,1.0,1.73276662826538,-0.13532081246376,71.8628845214844,356.464111328125
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.0,-0.0230410937219858,0.289678782224655,-71.6144714355469,100.279754638672,49.9266738891602,0.036187756806612,57.7286643981934,-7.97626686096191,12.527322769165,0.0,-24.7911911010742,171.894226074219,-2.76118969917297,20.503589630127,346.175689697266,69.9109344482422,22.9343433380127,34.714412689209,8.74565601348877,0.123182572424412,4.33665466308594,0.0,0.0,1.64641845226288,0.125589475035667,0.416619420051575,0.583380579948425,0.0,2.74217867851257,-0.206873208284378,144.223510742188,201.952178955078
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.902155756950378,-0.076435424387455,0.452193558216095,-560.905151367188,283.830993652344,261.600921630859,0.0358079709112644,-205.878219604492,-47.9766731262207,22.4758014678955,61.4144630432129,-352.066650390625,844.736145019531,-30.1138019561768,70.4524765014648,566.261413574219,132.376129150391,42.3431358337402,178.153869628906,11.9388628005981,0.277961194515228,14.107518196106,1.0,0.0978442281484604,4.4883828163147,0.225426197052002,0.664000391960144,0.335999578237534,1.0,5.13268947601318,-0.893622219562531,416.777069091797,210.898849487305
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,1.0,-0.0290267243981361,0.403459042310715,-46.056957244873,168.130737304688,37.3418731689453,0.0222098641097546,237.506530761719,-12.0961093902588,9.2553653717041,0.0,-19.1930027008057,214.187698364258,-5.04072952270508,21.3514747619629,416.723205566406,136.316360473633,28.4654808044434,70.0639801025391,19.8745193481445,0.278719544410706,3.85692548751831,0.0,0.0,22.3985805511475,0.0887477323412895,0.215030834078789,0.78496915102005,0.0,1.86511754989624,-0.110521703958511,89.6083374023438,327.114868164062
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.719350278377533,-0.101495333015919,0.426249921321869,-216.580307006836,164.086166381836,84.3120498657227,0.0488426648080349,-53.0852508544922,-39.070930480957,18.8021278381348,108.03694152832,-83.3732299804688,380.666473388672,-15.0404691696167,57.8730583190918,276.916015625,63.8767280578613,19.9619655609131,63.1654510498047,7.68003511428833,0.364716380834579,7.23793458938599,1.0,0.280649721622467,12.5990772247314,0.2204759567976,0.568950295448303,0.431049704551697,1.0,5.34073066711426,-0.562614977359772,219.019104003906,165.933853149414
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.670161962509155,-0.0789926499128342,0.997137546539307,-299.103729248047,425.521148681641,75.1693420410156,0.0514275915920734,74.4491500854492,-33.7095375061035,21.9463481903076,140.755966186523,-127.640327453613,724.624877929688,-14.3852977752686,55.6558837890625,285.986694335938,106.939971923828,33.7275161743164,181.588027954102,16.7164840698242,0.204258933663368,9.36544322967529,5.0,0.329838037490845,2.61186099052429,0.218649342656136,0.412770450115204,0.587229549884796,2.0,1.51964616775513,-0.700899481773376,176.146759033203,250.595916748047
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.879224956035614,-0.039974220097065,0.527746975421906,-89.7762298583984,187.945083618164,40.997989654541,0.0471288487315178,125.883773803711,-14.2359094619751,16.7838668823242,43.0112915039062,-31.9717617034912,277.721313476562,-5.06979560852051,31.0197772979736,313.115966796875,85.8286285400391,23.3099308013916,66.9323654174805,10.9320697784424,0.461772978305817,5.97719240188599,0.0,0.120775066316128,10.2181482315063,0.27928751707077,0.323260128498077,0.676739871501923,1.0,5.83242082595825,-0.252090305089951,115.121742248535,241.005508422852
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.712621510028839,-0.088716521859169,0.714793026447296,-152.335311889648,258.517944335938,48.4992065429688,0.0422583781182766,93.4710388183594,-32.0859489440918,15.2835140228271,103.935684204102,-55.0948486328125,410.853240966797,-11.6044683456421,47.3694610595703,257.732574462891,82.3047103881836,24.9139308929443,93.4977264404297,13.8060703277588,0.315129160881042,5.5275616645813,1.0,0.287378519773483,9.93479442596436,0.192031294107437,0.370777934789658,0.629222095012665,1.0,1.83519017696381,-0.421201795339584,134.098602294922,227.569641113281
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.79426383972168,-0.0378495492041111,0.509426474571228,-29.632194519043,164.991729736328,15.9708814620972,0.0468500442802906,225.254409790039,-12.2586135864258,15.1736698150635,66.6332931518555,-9.59719848632812,194.623931884766,-3.97028803825378,27.4322834014893,257.244110107422,88.9256896972656,19.3635158538818,53.4370956420898,13.118483543396,0.653121173381805,4.91440916061401,1.0,0.20573616027832,18.7117500305176,0.349662035703659,0.152253597974777,0.8477463722229,1.0,13.2814073562622,-0.0914920046925545,49.3115005493164,274.56591796875
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.858216047286987,-0.0760694295167923,0.299244582653046,-101.302177429199,100.61840057373,56.7205505371094,0.0455888919532299,-1.13864731788635,-25.5776863098145,15.3288707733154,47.6736183166504,-34.0619812011719,201.92057800293,-8.60027503967285,40.9065551757812,288.567718505859,56.3376884460449,18.63596534729,33.8320655822754,6.84403514862061,0.495194613933563,5.15420007705688,1.0,0.141783937811852,23.6077194213867,0.249291017651558,0.501693189144135,0.498306810855865,0.0,11.1639699935913,-0.301278173923492,168.689987182617,167.551345825195
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,1.0,-0.0270622596144676,0.343130081892014,-156.160430908203,169.006210327148,116.507186889648,0.031916294246912,19.4580097198486,-13.3293170928955,15.7201356887817,0.0,-76.9156723022461,325.166625976562,-6.56525754928589,29.0494537353516,492.542663574219,126.091087341309,33.5879287719727,83.2427673339844,13.2120704650879,0.0934474021196365,7.74283742904663,0.0,0.0,1.30482482910156,0.0952422767877579,0.480247378349304,0.519752621650696,0.0,1.92575621604919,-0.317049533128738,236.542327880859,256.000335693359
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.90607738494873,-0.0303049851208925,0.339694261550903,-28.0150909423828,100.76976776123,19.1430568695068,0.0372838079929352,167.586166381836,-8.98992538452148,11.0601825714111,27.8619995117188,-8.31063270568848,128.784866333008,-2.66684722900391,20.0501079559326,268.786407470703,68.8572311401367,16.3275508880615,29.8931941986084,8.97244930267334,0.607515275478363,3.28098583221436,1.0,0.0939226299524307,16.9265899658203,0.192901566624641,0.21753403544426,0.782465994358063,0.0,4.438072681427,-0.0944386944174767,64.5311279296875,232.117294311523
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,24.5243434906006,,10.4856557846069,,,0.0,,,,,,1.0,,,,
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.789588391780853,-0.0501617789268494,0.710060954093933,-103.443840026855,271.330535888672,40.3033142089844,0.0598932988941669,171.178573608398,-19.1679611206055,22.8865985870361,80.4030838012695,-39.5282554626465,374.774353027344,-7.32451629638672,42.054557800293,301.719757080078,105.714561462402,22.3519306182861,103.681594848633,12.8480701446533,0.401069730520248,8.74549198150635,1.0,0.210411608219147,14.1404495239258,0.213947087526321,0.27601632475853,0.723983705043793,1.0,8.34891986846924,-0.270708322525024,105.472145080566,276.650695800781
-InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.851972281932831,-0.0453180409967899,2.15750813484192,-345.22216796875,1521.31567382812,91.9593048095703,0.0377071388065815,444.295562744141,-31.9549427032471,26.5882968902588,104.378219604492,-243.425216674805,1866.53784179688,-22.5322704315186,58.5432395935059,600.748046875,405.243804931641,66.9289245605469,1072.7197265625,62.5690727233887,0.143050521612167,18.7481060028076,7.0,0.148027703166008,1.9758495092392,0.171554133296013,0.184953197836876,0.815046787261963,0.0,0.415827661752701,-0.489589095115662,130.41535949707,574.7109375
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.792861342430115,-0.0677104219794273,0.760853409767151,-122.256050109863,298.445007324219,44.7119293212891,0.0466895662248135,164.273834228516,-26.5594367980957,18.3139972686768,81.2501983642578,-47.9549751281738,420.701049804688,-10.417947769165,44.8734359741211,311.000122070312,109.148399353027,24.9139308929443,117.065155029297,15.7220697402954,0.325333058834076,7.18367147445679,1.0,0.207138642668724,5.99453020095825,0.142002567648888,0.290600776672363,0.709399223327637,0.0,2.24629187583923,-0.311678647994995,113.988250732422,278.262084960938
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.0,-0.110393412411213,0.0,-201.849624633789,0.0,92.8682174682617,0.0,-304.742858886719,-33.6416053771973,0.0,0.0,-61.5122337341309,201.849624633789,-10.2520389556885,33.6416053771973,304.742858886719,0.0,16.6000003814697,0.0,2.51999998092651,0.16666667163372,0.0,0.0,0.0,8.48928165435791,0.5,1.0,0.0,0.0,0.0,-0.662360489368439,304.742858886719,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.662109196186066,-0.109016627073288,0.612510025501251,-191.134765625,185.316833496094,46.4765548706055,0.0306876469403505,-4.67585182189941,-32.983325958252,9.28464508056641,102.229927062988,-57.828426361084,376.451599121094,-9.97920894622803,42.2679672241211,200.323226928711,45.0618591308594,17.1643447875977,56.0681953430176,13.557656288147,0.308400213718414,2.80909848213196,1.0,0.337890803813934,6.72769212722778,0.268788844347,0.507727324962616,0.492272675037384,1.0,0.0,-0.631739437580109,153.614501953125,148.938659667969
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.982159912586212,-0.0142824789509177,0.752488732337952,-96.1167831420898,394.914520263672,53.9133453369141,0.021865077316761,319.353179931641,-7.49560499191284,11.4750375747681,9.36269092559814,-50.4431648254395,491.031311035156,-3.93377780914307,18.9706420898438,515.448547363281,221.513473510742,43.2050323486328,207.255569458008,26.236967086792,0.3845494389534,6.02222871780396,0.0,0.0178401116281748,2.48599767684937,0.232796147465706,0.195744723081589,0.804255306720734,1.0,0.674640536308289,-0.183145433664322,102.729026794434,422.082214355469
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.561124861240387,-0.0990786254405975,0.501027345657349,-130.937026977539,167.390060424805,48.9898719787598,0.0664862468838692,40.8234024047852,-33.1015434265137,22.2126350402832,146.625411987305,-43.7452354431152,298.327087402344,-11.0590162277222,55.3141746520996,187.46826171875,62.6287117004395,16.164758682251,55.9239616394043,6.559241771698,0.400645881891251,7.42110061645508,0.0,0.438875168561935,13.246940612793,0.244030743837357,0.438904255628586,0.561095714569092,2.0,9.45810222625732,-0.391917139291763,146.635131835938,187.458541870117
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.79262763261795,-0.0929066836833954,0.419240415096283,-216.882293701172,153.367645263672,78.3917388916016,0.0515691637992859,-62.7551689147949,-33.9873695373535,18.8651695251465,75.8615036010742,-79.3404541015625,370.249938964844,-12.433349609375,52.8525390625,289.961151123047,55.4344749450684,21.9159641265869,56.1053581237793,6.30603504180908,0.340445816516876,6.90130615234375,2.0,0.207372352480888,8.63869953155518,0.216835856437683,0.585772693157196,0.414227336645126,2.0,5.10385179519653,-0.592861831188202,214.288909912109,151.533737182617
-InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.600280702114105,-0.0922967568039894,1.21659207344055,-723.656433105469,818.3212890625,212.330337524414,0.0557340122759342,41.2942390441895,-62.0819396972656,37.4885940551758,268.864837646484,-486.755981445312,1541.97778320312,-41.7584266662598,99.5705337524414,403.769226074219,240.106246948242,48.9206886291504,550.430786132812,23.2393112182617,0.168771281838417,25.2161064147949,4.0,0.399719327688217,4.54686784744263,0.118887647986412,0.469304084777832,0.530695915222168,2.0,3.21915507316589,-1.07585465908051,315.669921875,356.964141845703
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.758105158805847,-0.108991011977196,0.19397659599781,-58.0285377502441,50.4008941650391,36.1303596496582,0.049459058791399,-18.2781467437744,-28.3191089630127,12.8509359359741,62.8514862060547,-15.0775423049927,108.42943572998,-7.35814762115479,41.1700439453125,196.978286743164,31.3811531066895,8.13358592987061,13.0956535339355,3.26641392707825,0.624770998954773,3.33905577659607,1.0,0.241894870996475,39.2677841186523,0.346915006637573,0.535173296928406,0.464826703071594,0.0,0.970990777015686,-0.223332911729813,139.053955078125,120.775810241699
-InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.319534808397293,-0.135937631130219,0.655252695083618,-326.619812011719,246.42805480957,80.6147079467773,0.0653697922825813,-52.6283950805664,-51.1235504150391,24.5843334197998,255.90998840332,-122.835487365723,573.0478515625,-19.2265930175781,75.7078857421875,120.170959472656,60.8221702575684,19.9619655609131,92.6768951416016,8.70203495025635,0.214274138212204,9.24569892883301,5.0,0.680465161800385,7.01152467727661,0.202936232089996,0.569969475269318,0.43003049492836,2.0,2.01673436164856,-0.868482708930969,214.354675292969,161.726272583008
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.852655410766602,-0.0387565940618515,0.553406059741974,-135.362182617188,234.973678588867,65.8949584960938,0.0535508915781975,114.206031799316,-16.4558715820312,22.7374649047852,62.5618324279785,-57.4741630554199,370.335876464844,-6.98708820343018,39.1933364868164,362.033599853516,114.386322021484,28.5899295806885,99.7687530517578,10.9320697784424,0.412481009960175,9.65422344207764,0.0,0.147344574332237,10.4665689468384,0.249726191163063,0.365511953830719,0.634488046169281,1.0,9.28660869598389,-0.318802714347839,155.194702148438,269.400726318359
-InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.962171256542206,-0.0164861809462309,1.64810681343079,-137.829635620117,980.197204589844,43.606029510498,0.0320649109780788,448.102661132812,-9.80501270294189,19.0703277587891,22.4983024597168,-81.9729690551758,1118.02685546875,-5.83144617080688,28.8753395080566,572.242980957031,310.111175537109,46.5249977111816,582.963745117188,41.3470039367676,0.186859801411629,11.341911315918,5.0,0.0378287211060524,1.08559727668762,0.0904548093676567,0.123279355466366,0.876720666885376,0.0,0.0,-0.231747195124626,73.3193206787109,521.421997070312
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.869829952716827,-0.0467259772121906,0.507178068161011,-70.2994384765625,184.417953491211,36.490406036377,0.0357447788119316,162.907165527344,-16.9903030395508,12.9973649978638,47.3318748474121,-25.5619850158691,254.717391967773,-6.17794227600098,29.9876670837402,316.283905029297,95.7260208129883,26.4035167694092,67.0572738647461,14.0764837265015,0.424511551856995,4.72604703903198,1.0,0.13017001748085,20.0929279327393,0.213705137372017,0.275989949703217,0.724010050296783,0.0,3.25955820083618,-0.193334415555,100.354301452637,263.261474609375
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.857381522655487,-0.0471299141645432,0.453971266746521,-38.4242668151855,146.311584472656,21.6050415039062,0.0249621979892254,188.221633911133,-15.1896228790283,8.04513168334961,45.9648857116699,-12.3838567733765,184.73583984375,-4.89550304412842,23.2347545623779,276.327728271484,82.2674789428711,22.4571018218994,47.1551399230957,16.2628974914551,0.527802407741547,2.59288644790649,1.0,0.142618507146835,24.2603797912598,0.214147835969925,0.207995727658272,0.792004287242889,0.0,1.3671361207962,-0.119221679866314,67.0354843139648,255.257125854492
-InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.901770353317261,-0.0274146255105734,1.20514261722565,-168.047058105469,790.645446777344,75.4463424682617,0.0336909703910351,426.061187744141,-17.9856300354004,22.1032848358154,64.4445114135742,-110.248886108398,958.692504882812,-11.7996454238892,40.0889129638672,591.615112304688,354.967895507812,47.5338249206543,518.710571289062,30.5661754608154,0.238273590803146,14.5010719299316,2.0,0.0982296615839005,5.76789712905884,0.149945616722107,0.175287753343582,0.824712216854095,1.0,3.35027527809143,-0.256146013736725,114.999221801758,541.060424804688
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,1.0,-0.0349079370498657,0.223026424646378,-27.2798805236816,77.7936325073242,31.5881824493408,0.0223419833928347,167.688827514648,-12.1762037277222,7.79308557510376,0.0,-9.51546859741211,105.073516845703,-4.24716997146606,19.9692897796631,348.809020996094,90.0795593261719,16.091136932373,27.1351222991943,11.1288633346558,0.475564211606979,2.71829867362976,0.0,0.0,38.5056114196777,0.151424869894981,0.259626597166061,0.740373373031616,0.0,3.62451434135437,-0.0782086402177811,90.5601043701172,258.248931884766
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.856351554393768,-0.0410149805247784,0.730169951915741,-79.8538284301758,306.135620117188,36.366382598877,0.0315404795110226,245.789932250977,-17.1961975097656,13.2238578796387,60.2269477844238,-33.4800148010254,385.989440917969,-7.20978546142578,30.4200553894043,359.039306640625,139.41780090332,28.1126880645752,128.352340698242,20.3653125762939,0.339177906513214,5.54431772232056,2.0,0.143648460507393,2.65633535385132,0.309940248727798,0.20688085258007,0.793119132518768,0.0,2.03716540336609,-0.190460905432701,86.7381591796875,332.528106689453
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.918765664100647,-0.0286676064133644,0.85089772939682,-49.7808418273926,331.948913574219,19.8469581604004,0.0369156114757061,288.367126464844,-11.1836948394775,14.4013738632202,31.6908149719238,-19.4203071594238,381.729736328125,-4.36293935775757,25.5850677490234,358.42529296875,132.343612670898,34.4694442749023,129.498611450195,22.7305545806885,0.332225292921066,5.61820793151855,2.0,0.0812343209981918,5.26424551010132,0.121431134641171,0.130408599972725,0.869591414928436,2.0,1.44523227214813,-0.127605199813843,50.8744926452637,339.241607666016
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.756797909736633,-0.05995699390769,0.477869212627411,-209.380447387695,220.62239074707,103.787696838379,0.0389127358794212,12.0701055526733,-27.6809120178223,17.9652099609375,112.281394958496,-96.6666488647461,430.002838134766,-12.7797079086304,45.6461219787598,349.398040771484,109.360214233398,28.3703441619873,101.856826782227,13.0676555633545,0.332711577415466,8.29416847229004,0.0,0.243202075362206,5.10715866088867,0.132301107048988,0.486928045749664,0.513071954250336,0.0,1.04017281532288,-0.453519076108932,224.804672241211,236.874771118164
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.817664802074432,-0.0570886917412281,0.371266663074493,-28.8400077819824,107.567749023438,17.7479629516602,0.0305154379457235,167.218704223633,-16.5404071807861,8.84129238128662,52.8282928466797,-8.35586643218994,136.407760620117,-4.79228162765503,25.3816986083984,236.903472900391,66.196533203125,16.2699298858643,31.1657943725586,11.8900699615479,0.64323902130127,2.56160306930542,1.0,0.182335183024406,33.9812202453613,0.254211097955704,0.211424976587296,0.788575053215027,0.0,2.72615718841553,-0.0995403677225113,61.2565307617188,228.475234985352
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.92197859287262,-0.0547538176178932,0.632016956806183,-145.781890869141,243.7275390625,55.659252166748,0.0356219224631786,96.9712600708008,-21.1149616241455,13.737042427063,30.0877532958984,-56.2185287475586,389.509429931641,-8.14265727996826,34.8520050048828,355.546752929688,93.0547180175781,25.3539295196533,93.9897537231445,13.4440698623657,0.34218618273735,5.29747772216797,1.0,0.0780214220285416,3.66414785385132,0.145012110471725,0.374270498752594,0.625729501247406,1.0,0.975933134555817,-0.378031253814697,144.331619262695,241.302886962891
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,1.0,-0.0300158560276031,0.419097900390625,-73.5468139648438,200.699157714844,61.501220703125,0.0235851667821407,222.031280517578,-14.3741044998169,11.2945518493652,0.0,-35.2203712463379,274.245971679688,-6.8835244178772,25.6686553955078,478.883697509766,167.828384399414,31.8822746276855,96.1115570068359,24.2377262115479,0.287759810686111,5.40877676010132,0.0,0.0,11.1761484146118,0.0660388022661209,0.268178284168243,0.731821715831757,0.0,0.533233463764191,-0.153579697012901,128.426208496094,350.457489013672
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,1.0,-0.0400002337992191,0.163443252444267,-28.5710296630859,55.3290481567383,39.0243759155273,0.0198558457195759,107.963714599609,-13.5409374237061,6.72163009643555,0.0,-9.67190647125244,83.9000778198242,-4.58389806747437,20.2625675201416,338.521453857422,75.5724105834961,12.9975509643555,18.7300701141357,8.94244861602783,0.578054189682007,2.27541613578796,0.0,0.0,46.18603515625,0.184007868170738,0.340536385774612,0.659463584423065,0.0,4.43291711807251,-0.0843994617462158,115.278877258301,223.242584228516
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,1.0,-0.00196525827050209,0.304993093013763,-3.20790886878967,82.9738388061523,2.7549204826355,0.0254160910844803,251.798583984375,-0.534651517868042,6.91448640823364,0.0,-0.87271648645401,86.1817474365234,-0.145452752709389,7.44913768768311,272.051513671875,71.2571105957031,18.5615158081055,22.5731582641602,13.118483543396,0.16666667163372,1.88109648227692,0.0,0.0,0.314486503601074,0.0833333358168602,0.0372226051986217,0.962777376174927,0.0,2.07209849357605,-0.0117915496230125,10.1264657974243,261.925048828125
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.798597157001495,-0.0575749203562737,0.222299873828888,-28.682165145874,69.4378128051758,28.5212249755859,0.0385754853487015,129.743988037109,-17.9841613769531,12.0494785308838,62.9103927612305,-8.95919132232666,98.1199798583984,-5.61755132675171,30.0336399078369,249.450637817383,69.0481872558594,9.71396541595459,21.6896686553955,6.12603521347046,0.836042761802673,3.76378750801086,1.0,0.201402828097343,52.5957794189453,0.36570930480957,0.292317271232605,0.707682728767395,0.0,22.5650882720947,-0.0918237641453743,91.3085250854492,221.052505493164
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.731267511844635,-0.0734017118811607,0.406670570373535,-117.365753173828,132.822250366211,50.0415840148926,0.0544221326708794,20.1777381896973,-23.973653793335,17.7747554779053,87.7704315185547,-38.3327026367188,250.188003540039,-7.83000946044922,41.7484092712402,238.838500976562,56.6318130493164,15.5491724014282,43.380931854248,6.11282777786255,0.46602588891983,5.8053936958313,1.0,0.268732488155365,12.7808284759521,0.284510135650635,0.469110250473022,0.530889749526978,1.0,10.8004131317139,-0.35934641957283,153.215591430664,173.393341064453
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.917108118534088,-0.0310385245829821,0.69802451133728,-106.14111328125,324.593963623047,53.2859764099121,0.0280171930789948,235.839889526367,-14.4334726333618,13.0284996032715,38.5462226867676,-49.3575286865234,430.735076904297,-6.71182489395142,27.4619731903076,426.471801757812,162.955780029297,34.357479095459,150.942047119141,21.522518157959,0.296509265899658,6.05848693847656,2.0,0.0828918889164925,11.2055158615112,0.252203226089478,0.246418535709381,0.753581464290619,0.0,0.190354838967323,-0.228251606225967,114.589057922363,350.428955078125
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.933382332324982,-0.0268728099763393,0.432444274425507,-18.0019187927246,141.794326782227,12.1118259429932,0.0308065917342901,254.013122558594,-8.81133651733398,10.101185798645,21.8432884216309,-5.90265655517578,159.796249389648,-2.88915276527405,18.9125232696533,306.047119140625,95.4002914428711,17.603515625,46.4930000305176,15.0344839096069,0.77616161108017,3.31208181381226,1.0,0.0666176527738571,16.9539222717285,0.123332180082798,0.112655453383923,0.887344539165497,0.0,0.0,-0.0549022443592548,36.9386405944824,290.951751708984
-InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.841836094856262,-0.0450087562203407,0.636491000652313,-185.635604858398,296.631683349609,83.6034088134766,0.0527589842677116,107.261795043945,-20.975980758667,24.5879154205322,73.7110595703125,-86.514030456543,482.267272949219,-9.77569198608398,45.5638961791992,392.331146240234,133.591934204102,30.7899303436279,138.242874145508,12.2520704269409,0.348272353410721,11.4590063095093,2.0,0.158163905143738,12.2194700241089,0.210458964109421,0.384922653436661,0.615077316761017,1.0,8.12899780273438,-0.398323595523834,179.390213012695,286.652008056641
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,1.0,-0.0792567878961563,0.214702501893044,-87.2325210571289,73.4648361206055,63.5556945800781,0.0251462813466787,-29.3153133392334,-27.1193237304688,8.6043119430542,0.0,-29.8483810424805,160.697357177734,-9.27942848205566,35.7236366271973,342.170349121094,53.5248603820801,15.4007577896118,25.1374893188477,7.39924192428589,0.359045296907425,2.94414067268372,0.0,0.0,24.6048736572266,0.152107939124107,0.54283732175827,0.45716267824173,0.0,0.487926125526428,-0.254938840866089,185.74284362793,156.427520751953
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.857722580432892,-0.0401249378919601,1.52482926845551,-304.838317871094,1086.06616210938,111.184005737305,0.0331989713013172,400.051086425781,-28.5791568756104,23.6461086273193,101.337684631348,-217.122375488281,1390.90441894531,-20.3556270599365,52.2252655029297,610.916564941406,396.122100830078,44.5110664367676,773.555236816406,36.6909332275391,0.166259571909904,16.842041015625,6.0,0.142277404665947,0.681823313236237,0.140999615192413,0.21916551887989,0.780834496021271,0.0,0.0,-0.427990853786469,156.101577758789,556.152648925781
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,1.0,-0.00149656855501235,0.428251713514328,-4.49290323257446,136.907623291016,3.24737977981567,0.0268593952059746,299.373779296875,-0.478437423706055,8.586669921875,0.0,-1.43633437156677,141.400527954102,-0.15295147895813,9.06510734558105,319.689605712891,98.9540710449219,28.2686882019043,43.7679443359375,17.4913120269775,0.106487363576889,2.74506902694702,0.0,0.0,0.160746440291405,0.0676003396511078,0.0317743010818958,0.968225717544556,0.0,1.49396252632141,-0.0140539538115263,10.1579141616821,309.531707763672
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.70500910282135,-0.0775662958621979,0.497963577508926,-89.6933898925781,212.095245361328,53.916820526123,0.0385233834385872,172.750152587891,-33.0374412536621,16.4080810546875,125.644073486328,-38.2026786804199,301.788635253906,-14.0714797973633,49.4455223083496,300.281158447266,127.495468139648,24.28151512146,90.3367156982422,14.4384841918945,0.370631188154221,6.9886155128479,2.0,0.294990926980972,23.3165550231934,0.162536129355431,0.297205984592438,0.702794015407562,0.0,9.96750736236572,-0.210584834218025,126.587532043457,299.337677001953
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.873383164405823,-0.0857663005590439,0.266187131404877,-138.122116088867,95.6143646240234,76.2445678710938,0.02046824619174,-65.3247451782227,-30.8072376251221,7.3521900177002,45.4807472229004,-49.6134376525879,233.736480712891,-11.0659532546997,38.1594276428223,313.719055175781,52.7799301147461,23.2427577972412,34.3446617126465,8.3572416305542,0.451696962118149,2.64090514183044,1.0,0.126616850495338,20.5435161590576,0.2481559664011,0.590930938720703,0.409069061279297,0.0,0.280950129032135,-0.384527295827866,212.262268066406,146.937530517578
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.859572947025299,-0.0438015721738338,0.382496267557144,-29.508825302124,124.811660766602,20.3603019714355,0.0236812848597765,201.516311645508,-14.2928104400635,7.7273964881897,45.8224945068359,-9.62897109985352,154.32048034668,-4.66386079788208,22.020206451416,280.485687255859,86.1167221069336,19.3635158538818,40.7270660400391,14.0764837265015,0.633243381977081,2.52151274681091,1.0,0.140427052974701,29.0167922973633,0.273980647325516,0.191217809915543,0.80878221988678,0.0,1.13735437393188,-0.09043238312006,62.3959312438965,263.912231445312
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.978584051132202,-0.0242365729063749,0.512876570224762,-120.226112365723,215.127532958984,63.0756912231445,0.0415392965078354,118.700561523438,-10.1660985946655,17.4237747192383,8.98299121856689,-50.4291839599609,335.353637695312,-4.26419878005981,27.5898723602295,410.469818115234,112.864974975586,29.554723739624,90.2358474731445,12.6852769851685,0.323671162128448,7.3084511756897,1.0,0.0214159768074751,2.90753531455994,0.16748870909214,0.358505457639694,0.641494512557983,1.0,2.13048624992371,-0.286626070737839,150.376129150391,269.076690673828
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.902269601821899,-0.0329355746507645,0.484376460313797,-72.2613372802734,186.444717407227,41.3840980529785,0.0298498496413231,169.888244628906,-12.6774606704712,11.4897127151489,37.6180763244629,-27.8146152496338,258.7060546875,-4.87976932525635,24.1671733856201,347.298889160156,106.776962280273,24.6435165405273,71.7657318115234,13.118483543396,0.535416007041931,4.42258548736572,0.0,0.0977303683757782,13.7689800262451,0.324070870876312,0.279318332672119,0.720681667327881,1.0,3.85698199272156,-0.187732294201851,107.514358520508,277.402587890625
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.970456480979919,-0.0260354019701481,0.7764533162117,-130.94319152832,409.180358886719,67.326904296875,0.0222855880856514,271.469787597656,-13.7203035354614,11.7442026138306,15.5690298080444,-69.0052871704102,540.12353515625,-7.23041439056396,25.464506149292,511.417419433594,210.387802124023,40.6830673217773,215.632507324219,33.2229347229004,0.313799649477005,6.18903589248657,2.0,0.0295435115695,1.76052153110504,0.213161021471024,0.242431908845901,0.757568061351776,0.0,0.234853640198708,-0.248475432395935,127.758331298828,399.228118896484
-InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.864535331726074,-0.0324921421706676,0.69043093919754,-92.9722442626953,292.721343994141,43.3290557861328,0.0459823794662952,219.571807861328,-13.7756624221802,19.4951057434082,57.4328308105469,-39.4173545837402,385.693572998047,-5.84045457839966,33.2707672119141,366.536224365234,136.420700073242,32.5906867980957,124.104789733887,17.4913120269775,0.430741906166077,8.26532173156738,1.0,0.135464668273926,9.91176891326904,0.23100072145462,0.241052091121674,0.758947908878326,1.0,7.95148515701294,-0.219290167093277,102.198623657227,321.770416259766
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.987217605113983,-0.0483196675777435,0.521206021308899,-155.544143676758,216.168060302734,71.979866027832,0.0515374653041363,67.642448425293,-20.0403842926025,21.3749523162842,5.30143737792969,-64.5112915039062,371.712188720703,-8.31166744232178,41.4153366088867,409.444458007812,100.034294128418,22.9411373138428,89.6548156738281,11.8188629150391,0.301102817058563,8.86517333984375,1.0,0.0127823753282428,1.59627771377563,0.137648597359657,0.418453127145767,0.58154684305191,0.0,7.70402431488037,-0.375034779310226,173.551727294922,241.19416809082
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.80699634552002,-0.0509426258504391,0.649926066398621,-35.2370643615723,192.778762817383,13.5964393615723,0.0483046397566795,204.939544677734,-15.1104202270508,14.3279504776001,57.2480659484863,-10.4518928527832,228.015823364258,-4.48199939727783,29.4383697509766,239.368377685547,74.384880065918,16.2767238616943,57.1813507080078,12.6852769851685,0.51308262348175,4.24990558624268,2.0,0.193003669381142,18.0019969940186,0.27290004491806,0.154537811875343,0.845462203025818,2.0,5.27643251419067,-0.118796736001968,45.8384552001953,250.77799987793
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,1.0,-0.0119280321523547,0.327378779649734,-21.8139705657959,98.6216659545898,16.4370288848877,0.0321905612945557,192.119552612305,-3.5932765007019,9.69728946685791,0.0,-6.5713791847229,120.435638427734,-1.08246147632599,13.290566444397,301.246368408203,74.3123474121094,17.2279300689697,29.7094192504883,10.9320697784424,0.217903792858124,2.92127323150635,0.0,0.0,1.11015045642853,0.153654783964157,0.181125536561012,0.818874478340149,0.0,3.31417965888977,-0.0724123865365982,54.5634117126465,246.682952880859
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,1.0,-0.01348358951509,0.382980912923813,-37.7966651916504,158.453811645508,32.9680976867676,0.0196205507963896,254.371154785156,-5.57867479324341,8.11777019500732,0.0,-15.6379222869873,196.250473022461,-2.30811047554016,13.6964445114136,413.738128662109,138.211151123047,31.8822746276855,65.5583801269531,21.9577255249023,0.182692155241966,3.35863089561462,0.0,0.0,4.06505632400513,0.0512381382286549,0.1925940066576,0.807406008243561,0.0,1.41006469726562,-0.0913540795445442,79.6834869384766,334.054656982422
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.889922618865967,-0.0707102417945862,0.519402742385864,-316.980987548828,287.166229248047,160.379440307617,0.0414492674171925,-27.2846088409424,-39.0941200256348,22.9163780212402,60.8593330383301,-175.251739501953,604.147216796875,-21.6142711639404,62.010498046875,492.018432617188,145.294387817383,34.1783447265625,158.767822265625,12.4596557617188,0.283772706985474,12.6699562072754,1.0,0.110077373683453,3.87913179397583,0.137083455920219,0.524675071239471,0.475324928760529,0.0,6.26401376724243,-0.573329210281372,290.081176757812,262.796569824219
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.94469290971756,-0.024119658395648,0.600493252277374,-59.4374237060547,237.275299072266,31.2760982513428,0.0397542007267475,236.827682495117,-9.53049659729004,15.7082357406616,21.8537044525146,-23.4857444763184,296.712707519531,-3.76582312583923,25.2387313842773,373.2802734375,124.854766845703,28.7018947601318,93.7555313110352,15.7381048202515,0.402765035629272,6.20685768127441,1.0,0.0553070716559887,8.80190753936768,0.165264591574669,0.200319766998291,0.799680233001709,1.0,3.78395104408264,-0.150423467159271,79.1531448364258,315.980834960938
-InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.812831938266754,-0.0490743033587933,1.10729193687439,-296.024169921875,668.030822753906,111.761978149414,0.0408907346427441,232.800140380859,-29.6065979003906,24.6694374084473,112.918746948242,-178.591796875,964.054931640625,-17.861701965332,54.2760353088379,490.382690429688,252.210632324219,39.8502731323242,403.02392578125,25.4257259368896,0.19729195535183,14.8831071853638,4.0,0.187168046832085,0.0337119065225124,0.17197597026825,0.307061493396759,0.692938506603241,0.0,3.33158206939697,-0.490673750638962,185.250640869141,418.05078125
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.82604855298996,-0.0412981621921062,1.25484931468964,-185.03742980957,796.215026855469,75.920036315918,0.0324015505611897,395.207763671875,-26.2041168212891,20.5591239929199,110.374000549316,-117.408180236816,981.25244140625,-16.6267871856689,46.763240814209,524.136474609375,326.683502197266,45.1846199035645,505.206787109375,34.1713829040527,0.204083532094955,13.044979095459,4.0,0.173951417207718,3.09201979637146,0.169062048196793,0.188572689890862,0.811427295207977,0.0,3.33893394470215,-0.291622340679169,119.651351928711,514.859130859375
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.884727001190186,-0.0384522639214993,0.467559039592743,-47.481559753418,185.860702514648,32.1539115905762,0.0322429873049259,235.737319946289,-15.2852668762207,12.8169994354248,45.8224945068359,-18.8745269775391,233.342254638672,-6.07608890533447,28.1022663116455,351.690307617188,125.862510681152,24.2171020507812,73.8820037841797,16.2628974914551,0.510160505771637,5.09492111206055,1.0,0.115272998809814,23.3768272399902,0.221254453063011,0.203484624624252,0.79651540517807,0.0,6.57545566558838,-0.119446620345116,80.8877410888672,316.625061035156
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,1.0,-0.0268300473690033,0.369383186101913,-42.0881195068359,170.069732666016,42.0533103942871,0.0235701873898506,277.739959716797,-12.3529691696167,10.8520793914795,0.0,-19.3780212402344,212.157852172852,-5.68749761581421,23.2050476074219,460.415466308594,169.929077148438,25.3718948364258,78.302734375,17.6881046295166,0.310888767242432,4.99646472930908,0.0,0.0,25.6485347747803,0.0989908128976822,0.198381155729294,0.801618874073029,0.0,2.39791822433472,-0.0914133489131927,91.3377456665039,369.077697753906
-InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.898586452007294,-0.0277565848082304,0.862910211086273,-103.134475708008,480.342712402344,54.771068572998,0.0359554216265678,359.867736816406,-15.4508237838745,20.014741897583,56.4523010253906,-57.4102554321289,583.477172851562,-8.60076904296875,35.4655647277832,500.202056884766,255.093002319336,43.2050323486328,267.384857177734,26.236967086792,0.343831390142441,11.1412935256958,0.0,0.101413562893867,11.9559440612793,0.207774221897125,0.176758363842964,0.823241651058197,1.0,4.50446367263794,-0.185275614261627,98.3933181762695,458.261047363281
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.673003494739532,-0.0745672807097435,0.718329131603241,-140.731964111328,254.594818115234,44.7186546325684,0.0536498129367828,102.082649230957,-26.4286155700684,19.0149116516113,115.896202087402,-49.8791275024414,395.326782226562,-9.36699962615967,45.4435272216797,238.530227661133,80.8994445800781,22.7851371765137,90.2351379394531,11.158863067627,0.321144431829453,6.73938751220703,2.0,0.326996505260468,7.49957942962646,0.196444407105446,0.355988949537277,0.644011080265045,2.0,4.13281106948853,-0.397069603204727,126.171890258789,228.254547119141
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.828746855258942,-0.0578418523073196,0.342244893312454,-39.3713073730469,107.169540405273,26.3444957733154,0.0245708432048559,144.875213623047,-18.1124229431152,7.69404029846191,53.6257019042969,-12.3286123275757,146.54084777832,-5.67166996002197,25.8064632415771,259.511291503906,71.7102813720703,16.2699298858643,33.5587463378906,11.8900699615479,0.64710658788681,2.40928864479065,1.0,0.17125315964222,34.701545715332,0.256288975477219,0.268671214580536,0.731328785419464,0.0,1.92632627487183,-0.125731885433197,84.1308975219727,229.006103515625
-InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.828423202037811,-0.0466886386275291,1.06358122825623,-358.551544189453,740.490905761719,158.137619018555,0.0443819053471088,241.951889038086,-32.5057563781738,30.899751663208,119.455917358398,-249.632217407227,1099.04248046875,-22.6312885284424,63.4055061340332,576.768188476562,326.590362548828,46.0950660705566,515.547607421875,27.5409336090088,0.199881196022034,21.5131511688232,2.0,0.171576827764511,5.00361061096191,0.14341676235199,0.326239943504333,0.673760056495667,0.0,4.26670980453491,-0.514994442462921,227.136108398438,469.087982177734
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.656789481639862,-0.0969087108969688,0.894648373126984,-188.566528320312,366.285125732422,56.9667625427246,0.0503518618643284,131.136291503906,-39.6761665344238,20.6149578094482,140.516571044922,-77.2025299072266,554.851623535156,-16.2441368103027,60.2911262512207,268.901428222656,110.656318664551,25.7159309387207,149.963714599609,15.7220697402954,0.265454649925232,8.44013500213623,1.0,0.34321054816246,11.4456081390381,0.160900101065636,0.339850336313248,0.66014963388443,1.0,3.36367058753967,-0.460572153329849,139.140838623047,270.277130126953
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.717777848243713,-0.088556669652462,0.411167621612549,-157.849792480469,131.510879516602,55.8071746826172,0.0512114875018597,-29.113956451416,-28.3246154785156,16.3798580169678,90.2680053710938,-50.4878387451172,289.360687255859,-9.0595531463623,44.704475402832,229.579345703125,46.4951515197754,16.0731716156006,42.063404083252,6.94882822036743,0.394323974847794,5.23905420303345,1.0,0.282222151756287,10.8256235122681,0.271044045686722,0.5455122590065,0.4544877409935,1.0,0.664869606494904,-0.493516057729721,174.480651855469,145.36669921875
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.916935086250305,-0.0398769751191139,0.715044319629669,-219.804763793945,397.053558349609,109.871208190918,0.0469855777919292,159.556304931641,-22.1430950164795,26.0903968811035,46.1247177124023,-122.054336547852,616.858337402344,-12.2957334518433,48.2334938049316,509.160491943359,198.470474243164,33.450309753418,220.477966308594,15.4676914215088,0.30671900510788,14.4876117706299,1.0,0.0830649062991142,2.35845255851746,0.11171367764473,0.356329411268234,0.643670558929443,1.0,3.26710534095764,-0.395841181278229,197.864456176758,357.420776367188
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.992649078369141,-0.00563865434378386,0.78994882106781,-30.9896640777588,360.813629150391,16.5012454986572,0.0303094238042831,384.501556396484,-2.57548761367798,13.8440017700195,3.357577085495,-14.1547060012817,391.803314208984,-1.17636859416962,16.4194889068604,453.398132324219,192.124526977539,40.2234115600586,164.803680419922,30.1765880584717,0.368350714445114,6.323326587677,1.0,0.00735092582181096,1.23676598072052,0.142149403691292,0.0790949538350105,0.92090505361557,1.0,2.85847425460815,-0.0678473562002182,36.1270713806152,420.628631591797
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.781680822372437,-0.0628755316138268,0.774281203746796,-140.998275756836,306.464965820312,49.3651733398438,0.0423200055956841,146.364349365234,-24.88649559021,16.7505016326904,86.4119873046875,-55.8079299926758,447.463226318359,-9.85021877288818,41.6369972229004,309.393768310547,107.297027587891,28.3591022491455,121.300590515137,20.8208980560303,0.286701619625092,6.62994527816772,2.0,0.218319177627563,9.85507869720459,0.268463432788849,0.315105825662613,0.684894144535065,1.0,2.12758898735046,-0.356230974197388,124.720703125,271.085052490234
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.87746387720108,-0.0385527461767197,0.478845298290253,-38.5966682434082,183.73876953125,25.5594940185547,0.0235703829675913,250.489929199219,-14.7931575775146,9.0442419052124,47.0186042785645,-14.8100118637085,222.335433959961,-5.67631435394287,23.8373985290527,336.693542480469,121.675521850586,25.550687789917,70.502799987793,18.449312210083,0.516848385334015,3.47038555145264,1.0,0.122536137700081,24.3014907836914,0.223621174693108,0.173596575856209,0.826403439044952,0.0,0.836877524852753,-0.10058756172657,66.6111145019531,317.101043701172
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.912674844264984,-0.0354896299540997,0.361607581377029,-22.1698627471924,108.612663269043,15.2932271957397,0.0361311547458172,198.528121948242,-10.6596851348877,10.8523740768433,26.2290344238281,-6.6589527130127,130.782531738281,-3.20174932479858,21.5120601654053,274.131561279297,74.9232482910156,13.1763439178467,32.6229629516602,10.6616563796997,0.874144494533539,3.25962543487549,1.0,0.0873251557350159,22.9279670715332,0.129341155290604,0.169517010450363,0.830483019351959,0.0,3.45930123329163,-0.0738108232617378,50.9162254333496,249.444351196289
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,1.0,-0.0289918873459101,0.51976066827774,-66.4250183105469,247.878631591797,48.0677299499512,0.0225369781255722,275.328948974609,-13.8264980316162,10.7480916976929,0.0,-31.6787014007568,314.303649902344,-6.59398365020752,24.5745887756348,476.9091796875,179.374633789062,38.0694465637207,118.215599060059,28.6105537414551,0.244894787669182,5.12586355209351,0.0,0.0,9.57698917388916,0.0573998279869556,0.211340263485909,0.788659751415253,0.0,0.994254767894745,-0.139282330870628,100.790115356445,376.119079589844
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.691353321075439,-0.0810892730951309,0.415723234415054,-76.1286697387695,169.78825378418,51.6376495361328,0.0486225634813309,155.548950195312,-33.1182022094727,19.8582592010498,126.05640411377,-31.0922069549561,245.916915893555,-13.5260210037231,52.9764595031738,282.360137939453,115.166412353516,18.0943431854248,69.3443298339844,10.065655708313,0.436140477657318,8.11044120788574,2.0,0.308646678924561,27.4891510009766,0.191265404224396,0.309570699930191,0.690429329872131,0.0,11.6872205734253,-0.186399579048157,126.433792114258,281.982757568359
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.978976309299469,-0.0738819912075996,0.332299023866653,-172.447174072266,105.20824432373,62.2574577331543,0.0370761267840862,-76.671745300293,-23.3915672302246,11.7385663986206,6.65624952316284,-54.5980072021484,277.655426025391,-7.40593767166138,35.1301345825195,309.950897216797,37.9826316833496,19.9639644622803,33.309684753418,10.6560354232788,0.304477363824844,3.71651411056519,2.0,0.0210236869752407,0.905727446079254,0.168964266777039,0.621083378791809,0.378916591405869,2.0,0.191293150186539,-0.54467236995697,196.639450073242,119.967704772949
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.680012166500092,-0.0736599713563919,0.720058798789978,-249.707901000977,330.955963134766,90.847297668457,0.0573989786207676,64.3117752075195,-33.8558578491211,26.3819217681885,147.073959350586,-114.771629333496,580.663879394531,-15.5609493255615,60.2377815246582,312.549591064453,120.40650177002,30.1939296722412,152.115158081055,12.8480701446533,0.285271525382996,12.1257524490356,0.0,0.319987863302231,9.85466575622559,0.172388166189194,0.430038630962372,0.569961369037628,2.0,6.63562774658203,-0.543287873268127,197.655883789062,261.967651367188
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.691579878330231,-0.0779681205749512,0.538980066776276,-110.74658203125,186.862777709961,44.7284545898438,0.0675433501601219,88.6707992553711,-27.0313129425049,23.4170761108398,106.928329467773,-38.3955078125,297.609375,-9.37167549133301,50.4483909606934,239.768676757812,75.4703521728516,17.9247589111328,64.7847671508789,7.51724195480347,0.419312238693237,8.11863040924072,1.0,0.308420121669769,14.4850845336914,0.254016548395157,0.37212061882019,0.62787938117981,1.0,8.26608753204346,-0.319433331489563,129.013107299805,217.683898925781
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.761880815029144,-0.0822324752807617,0.440618485212326,-163.970825195312,174.519104003906,75.9943618774414,0.0525854900479317,12.3428678512573,-32.570442199707,20.8279342651367,94.3136825561523,-64.9451751708984,338.489929199219,-12.9004220962524,53.3983764648438,301.763916015625,80.8830947875977,20.3079643249512,69.1231079101562,7.71403503417969,0.421178668737411,8.24947834014893,1.0,0.238119199872017,11.2030401229858,0.255148530006409,0.484418630599976,0.515581369400024,1.0,5.46943140029907,-0.413986623287201,191.867370605469,204.210235595703
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.881360709667206,-0.040762010961771,0.623294472694397,-86.4144821166992,270.341003417969,45.5672836303711,0.0430482402443886,223.610595703125,-17.6796741485596,18.6712779998779,51.4573173522949,-37.4804840087891,356.755493164062,-7.66819095611572,36.3509521484375,382.271881103516,142.553726196289,27.3106880187988,117.254791259766,17.4913120269775,0.458809375762939,8.09827899932861,1.0,0.118639275431633,13.0533037185669,0.257470935583115,0.242223262786865,0.757776737213135,1.0,5.9236159324646,-0.199236035346985,105.059303283691,328.669891357422
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.809495747089386,-0.0515558011829853,0.422048777341843,-60.059009552002,123.426803588867,27.9942836761475,0.0445448644459248,100.998039245605,-15.0773286819458,13.0270023345947,55.7123565673828,-17.5640640258789,183.485809326172,-4.40931606292725,28.1043300628662,236.734420776367,57.530834197998,18.4563446044922,36.0957717895508,8.74565601348877,0.574418127536774,3.80970478057861,0.0,0.190504267811775,19.7777614593506,0.347115725278854,0.327322363853455,0.672677636146545,1.0,7.38711214065552,-0.205367311835289,95.7243728637695,196.722412109375
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.838648915290833,-0.0587788857519627,0.391810238361359,-70.5194549560547,126.554534912109,37.3321914672852,0.0381030924618244,91.8401565551758,-18.9855537414551,12.3072814941406,52.1163215637207,-22.7777519226074,197.073989868164,-6.13232564926147,31.2928352355957,270.883239746094,66.9965209960938,20.216344833374,40.8770599365234,9.70365619659424,0.487374514341354,3.97524666786194,1.0,0.161351069808006,25.40016746521,0.245790988206863,0.357832372188568,0.642167627811432,0.0,3.69484210014343,-0.218326777219772,115.579704284668,207.419860839844
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.849835991859436,-0.0649869367480278,0.49629282951355,-151.949951171875,200.578247070312,70.404167175293,0.0364545285701752,55.7495079040527,-26.2646656036377,14.733208656311,60.6892395019531,-61.4110298156738,352.528198242188,-10.6149444580078,40.997875213623,343.463775634766,92.9354934692383,22.531551361084,81.0643005371094,10.9464492797852,0.361276686191559,5.95447063446045,2.0,0.150164008140564,7.37703323364258,0.335848987102509,0.431029200553894,0.568970799446106,0.0,2.53487944602966,-0.37597131729126,174.201751708984,229.951263427734
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.830277025699615,-0.053413350135088,0.841360151767731,-104.881156921387,318.231079101562,35.4619979858398,0.0319181680679321,190.720581054688,-20.2027492523193,12.0725383758545,64.1950149536133,-39.6696281433105,423.112243652344,-7.64136838912964,32.2752876281738,314.0390625,107.599021911621,27.5811023712158,120.365844726562,20.094898223877,0.335267573595047,4.56624555587769,3.0,0.169722989201546,4.00062847137451,0.257784575223923,0.247880220413208,0.752119779586792,0.0,0.243209302425385,-0.277291655540466,93.7567520141602,284.477325439453
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.788062989711761,-0.103665083646774,0.416542321443558,-308.037445068359,166.470657348633,103.685249328613,0.0492338575422764,-119.232955932617,-41.429630279541,19.6762523651123,84.7003707885742,-123.106803894043,474.508117675781,-16.5573043823242,61.105884552002,314.948455810547,56.0339393615723,20.1641712188721,66.5298004150391,9.23782825469971,0.303528368473053,7.86359167098999,0.0,0.211936995387077,10.4334802627563,0.352824836969376,0.649172127246857,0.350827842950821,1.0,4.18314123153687,-0.770770311355591,259.440887451172,140.207931518555
-InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,,,,,,,41.6599655151367,,7.38203477859497,,,2.0,,,,,,1.0,,,,
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.741108536720276,-0.101135537028313,0.346862733364105,-113.185676574707,121.083419799805,58.8749504089355,0.0475768372416496,11.7683410644531,-35.3045616149902,16.6082019805908,90.3742599487305,-39.511043548584,234.269088745117,-12.3241748809814,51.9127616882324,258.707397460938,62.9830627441406,16.1827583312988,42.2680015563965,9.13924217224121,0.587085962295532,5.79761838912964,1.0,0.258891463279724,27.4200496673584,0.312619924545288,0.483143866062164,0.516856133937836,1.0,13.6517763137817,-0.324238389730453,168.656661987305,180.425003051758
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.957187116146088,-0.108782470226288,0.0714751034975052,-183.899658203125,24.2037792205811,101.334762573242,0.0158782359212637,-259.862030029297,-36.8372573852539,5.3768835067749,14.4978284835815,-62.2743682861328,208.103439331055,-12.4742851257324,42.2141418457031,324.134490966797,13.3370780944824,15.0867929458618,8.19618129730225,3.19320702552795,0.225695297122002,1.82078647613525,0.0,0.042812891304493,15.020359992981,0.500237584114075,0.883693516254425,0.116306483745575,0.0,0.283172369003296,-0.543065905570984,299.247161865234,39.3851318359375
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.831072449684143,-0.0471621789038181,0.458871066570282,-74.6864471435547,157.686904907227,37.9546852111816,0.0400794744491577,122.743682861328,-16.2068576812744,13.7729511260986,58.050422668457,-25.6653232574463,232.373352050781,-5.56934118270874,29.979808807373,285.590576171875,80.1344451904297,21.5499305725098,54.187686920166,10.9320697784424,0.53296959400177,4.73295068740845,0.0,0.168927520513535,19.4434909820557,0.322068750858307,0.321407109498978,0.678592920303345,1.0,6.94669961929321,-0.21733857691288,110.448654174805,233.192337036133
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.817900061607361,-0.0497532822191715,0.463551759719849,-100.291290283203,163.341049194336,47.234432220459,0.0518914498388767,84.2717056274414,-17.5314884185791,18.284912109375,64.1662826538086,-35.3394927978516,263.63232421875,-6.17754459381104,35.8164024353027,288.202209472656,76.9291305541992,23.7363433837891,57.5562400817871,8.74565601348877,0.480864614248276,6.44302701950073,0.0,0.1820999532938,16.6114025115967,0.291127324104309,0.380421042442322,0.619578957557678,1.0,8.62360572814941,-0.284620463848114,134.048400878906,218.320098876953
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.799294173717499,-0.0750851407647133,0.245861202478409,-60.8636627197266,76.631217956543,43.0034217834473,0.0332765690982342,35.7432098388672,-23.4029026031494,10.3718023300171,62.5569648742676,-18.9702835083008,137.494888305664,-7.29433059692383,33.7747039794922,249.127899169922,54.1440353393555,11.4739646911621,23.8847904205322,6.12603521347046,0.594525456428528,3.23273396492004,1.0,0.20070581138134,37.191707611084,0.270425617694855,0.442661315202713,0.557338714599609,0.0,5.0431809425354,-0.195273071527481,137.970825195312,173.71403503418
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.815555989742279,-0.0951361805200577,0.399055331945419,-219.257247924805,161.839508056641,94.6284103393555,0.050916749984026,-61.1029624938965,-38.5830993652344,20.649621963501,74.8024673461914,-88.9212112426758,381.096740722656,-15.6476287841797,59.232723236084,330.754058837891,69.8477020263672,19.5181713104248,65.6350708007812,8.64182758331299,0.272688388824463,8.37458896636963,1.0,0.18444399535656,17.010368347168,0.443430304527283,0.575332224369049,0.424667775630951,0.0,5.50838756561279,-0.540633022785187,233.32975769043,172.226791381836
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.0,-0.0620265901088715,0.254203170537949,-156.392044067383,100.338119506836,94.909065246582,0.0192850716412067,-86.181510925293,-24.4829006195068,7.61213064193726,0.0,-61.7304763793945,256.730163574219,-9.66379737854004,32.0950317382812,394.716217041016,60.8918228149414,21.7287578582764,39.6050796508789,9.0712423324585,0.194819450378418,3.00463151931763,0.0,0.0,8.66079711914062,0.202244848012924,0.609168946743011,0.390831053256989,0.0,0.604231178760529,-0.396213889122009,240.448867797852,154.267349243164
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.756060242652893,-0.0917621180415154,0.381496012210846,-197.699081420898,144.231079101562,82.6427841186523,0.049151074141264,-59.1187705993652,-34.6922340393066,18.5824031829834,92.2255935668945,-74.7435150146484,341.93017578125,-13.1159915924072,53.2746353149414,285.841461181641,60.2919235229492,21.2727584838867,54.5290222167969,7.84924221038818,0.381090223789215,7.02539443969727,2.0,0.243939772248268,14.8686332702637,0.24265168607235,0.578185558319092,0.421814441680908,2.0,4.23531436920166,-0.522920668125153,218.592910766602,159.474151611328
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.870252668857574,-0.0824352279305458,0.475572407245636,-250.110153198242,208.758499145508,105.026275634766,0.0267742406576872,-39.557788848877,-36.1859817504883,11.7528896331787,56.9542274475098,-109.789001464844,458.86865234375,-15.8842926025391,47.9388694763184,382.008361816406,87.6618881225586,24.5687580108643,91.6371765136719,11.10924243927,0.301402568817139,5.15907907485962,2.0,0.129747331142426,6.57504034042358,0.282447218894958,0.545058250427246,0.454941719770432,0.0,0.15988652408123,-0.569775521755219,239.260192871094,199.702407836914
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.89288604259491,-0.0350205563008785,1.15941762924194,-81.4686660766602,564.59033203125,29.9023609161377,0.0502124987542629,364.14794921875,-17.0536212921143,24.4514923095703,52.1602554321289,-39.672004699707,646.059020996094,-8.30443572998047,41.5051116943359,434.800018310547,207.227951049805,38.0030326843262,274.933074951172,28.8769683837891,0.248686894774437,11.9069061279297,4.0,0.107113987207413,5.39078330993652,0.0891024321317673,0.126100957393646,0.873899042606354,2.0,2.6787633895874,-0.167300432920456,61.4061584472656,425.554107666016
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.799910306930542,-0.0539967454969883,0.997372567653656,-174.921768188477,520.884155273438,68.5682678222656,0.028703760355711,259.671600341797,-28.2001419067383,14.9907197952271,104.498107910156,-91.35400390625,695.805908203125,-14.7277030944824,43.1908645629883,417.758239746094,204.183410644531,32.8102722167969,272.035034179688,25.4257259368896,0.237101957201958,7.82899856567383,4.0,0.200089693069458,2.53890037536621,0.196231469511986,0.251394480466843,0.748605489730835,0.0,0.771401882171631,-0.334934711456299,131.292358398438,390.963958740234
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.806099236011505,-0.0882426202297211,0.252679884433746,-147.365280151367,85.3990859985352,72.3175582885742,0.0424882844090462,-89.9747848510742,-29.8236598968506,14.3599109649658,65.5332946777344,-49.8055458068848,232.764358520508,-10.0796041488647,44.1835708618164,272.440124511719,41.9084739685059,18.3891716003418,28.862621307373,5.21282815933228,0.520342409610748,4.85326814651489,0.0,0.193900734186172,14.8187618255615,0.316354215145111,0.633109271526337,0.366890728473663,1.0,11.7223262786865,-0.436026215553284,213.974105834961,123.999313354492
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.818120360374451,-0.0328391417860985,0.515122950077057,-31.9458541870117,170.149887084961,17.2464160919189,0.0458626598119736,225.883392333984,-10.8470726013184,15.1488618850708,60.0765380859375,-10.5520114898682,202.095733642578,-3.58288860321045,25.9959354400635,270.232727050781,91.857795715332,21.1235160827637,56.2020835876465,13.118483543396,0.640988647937775,5.00380945205688,1.0,0.181879654526711,15.6077070236206,0.34344345331192,0.158072873950005,0.841927111148834,1.0,12.2702417373657,-0.0967149809002876,52.2129325866699,278.096343994141
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.871403157711029,-0.0403755493462086,0.747216105461121,-51.7200088500977,272.080474853516,21.1779232025146,0.0327137559652328,247.803436279297,-14.7017688751221,11.9119138717651,46.8253974914551,-18.832576751709,323.800476074219,-5.35328912734985,26.6136817932129,317.300140380859,111.409484863281,28.6510677337646,99.0714492797852,22.7509326934814,0.443527340888977,4.33743190765381,2.0,0.128596857190132,15.1952800750732,0.235910564661026,0.159728020429611,0.840272009372711,1.0,2.96429252624512,-0.142038956284523,58.1610488891602,305.964477539062
-InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.981276869773865,-0.0248207077383995,0.581078886985779,-211.511260986328,327.235992431641,124.508880615234,0.0360778421163559,120.967025756836,-13.9778413772583,20.3173217773438,10.5439701080322,-119.113075256348,538.747253417969,-7.87165546417236,34.295166015625,552.608459472656,192.631759643555,39.6883087158203,184.283721923828,15.5316905975342,0.258456826210022,11.4417495727539,1.0,0.0187231209129095,2.72516131401062,0.0745031982660294,0.392598330974579,0.607401669025421,0.0,1.07779157161713,-0.3755843937397,221.092697143555,342.059722900391
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.890227913856506,-0.0445420481264591,0.817269086837769,-168.334442138672,375.416229248047,65.3234481811523,0.0259875152260065,174.940368652344,-20.4605884552002,11.9374809265137,50.4242973327637,-77.3251800537109,543.750671386719,-9.39866352081299,32.3980712890625,408.93017578125,145.683090209961,38.5850677490234,172.449127197266,35.3209342956543,0.251584976911545,5.48353576660156,3.0,0.109772078692913,0.730815172195435,0.315075814723969,0.309580206871033,0.690419793128967,0.0,0.902563869953156,-0.366458684206009,142.207061767578,317.147430419922
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.9579176902771,-0.0215866807848215,0.435465037822723,-32.200496673584,145.680877685547,20.2595882415771,0.0311205312609673,213.42219543457,-7.22162866592407,10.4110918045044,14.0782623291016,-10.7723836898804,177.881378173828,-2.41593050956726,17.6327209472656,320.462677001953,91.6580505371094,18.5683097839355,48.7362174987793,13.5516910552979,0.61592823266983,3.4829363822937,1.0,0.0420823283493519,8.67119884490967,0.222987800836563,0.181022301316261,0.8189777135849,1.0,5.19439315795898,-0.0962527766823769,60.5593681335449,273.981567382812
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.883190751075745,-0.0386510863900185,1.22533237934113,-292.212341308594,826.486877441406,118.836357116699,0.0306770578026772,322.131500244141,-26.0701637268066,20.6916809082031,78.7878570556641,-197.097274780273,1118.69921875,-17.5843296051025,46.7618446350098,595.712280273438,336.114105224609,46.0374450683594,557.465515136719,29.7985534667969,0.18797579407692,13.9565410614014,4.0,0.116809248924255,3.13705563545227,0.177267998456955,0.26120725274086,0.738792777061462,0.0,0.735878825187683,-0.433227986097336,176.184326171875,498.315826416016
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.0,-0.0154623799026012,0.360976219177246,-43.910530090332,127.822677612305,32.0606994628906,0.0305588394403458,173.021408081055,-5.47527122497559,10.8209686279297,0.0,-15.5488386154175,171.733200073242,-1.93880867958069,16.2962398529053,354.102752685547,93.3280563354492,23.841516494751,45.2623596191406,13.118483543396,0.127306953072548,3.83173489570618,0.0,0.0,1.72556531429291,0.127917096018791,0.255690395832062,0.744309604167938,0.0,1.69221341609955,-0.124005049467087,90.5406646728516,263.562072753906
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.850539922714233,-0.12006713449955,0.172992751002312,-308.920257568359,65.988883972168,119.89640045166,0.0293107107281685,-247.17268371582,-45.800163269043,11.1807069778442,57.0122413635254,-117.839065551758,374.909149169922,-17.4706840515137,56.9808692932129,324.4423828125,25.611234664917,22.9287929534912,25.1717643737793,3.19320702552795,0.362385421991348,4.26493215560913,0.0,0.149460092186928,10.0623168945312,0.221260190010071,0.823987007141113,0.176012992858887,1.0,6.47083139419556,-0.809848010540009,314.313659667969,67.1409759521484
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,,,,,,,,,,,,22.9283084869385,,17.0316905975342,,,1.0,,,,,,0.0,,,,
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.774968683719635,-0.0804939419031143,0.857342898845673,-328.385650634766,428.365478515625,108.330535888672,0.0350797288119793,66.0114440917969,-40.2182426452637,17.5273456573486,112.435333251953,-164.075622558594,756.751098632812,-20.0947666168213,57.7455863952637,387.207763671875,141.312698364258,29.5131378173828,214.029861450195,16.8428630828857,0.208062425255775,8.75741767883301,4.0,0.225031286478043,3.60855746269226,0.194940939545631,0.433941394090652,0.566058576107025,0.0,0.147135108709335,-0.657240390777588,216.815826416016,282.827270507812
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.714228630065918,-0.0748566463589668,0.375483781099319,-137.691162109375,141.591735839844,70.1059951782227,0.0611785165965557,5.26660203933716,-28.2278022766113,23.069896697998,107.761947631836,-51.9221611022949,279.282897949219,-10.6444635391235,51.2976989746094,269.329528808594,72.0919799804688,16.4191722869873,53.3930320739746,6.98282814025879,0.482346028089523,8.69946098327637,1.0,0.285771369934082,17.5005149841309,0.294250011444092,0.493016809225082,0.506983160972595,1.0,11.4826049804688,-0.365139961242676,185.91242980957,191.17903137207
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.823934078216553,-0.0602485239505768,0.297286838293076,-36.2072219848633,89.681282043457,26.1734752655029,0.0278438199311495,128.139572143555,-18.1749229431152,8.39952945709229,53.1130828857422,-10.9224815368652,125.88850402832,-5.48275327682495,26.5744514465332,248.552764892578,64.8288040161133,13.1763439178467,27.0537796020508,9.70365619659424,0.72569751739502,2.533851146698,1.0,0.17606595158577,38.5440330505371,0.286775320768356,0.287613391876221,0.712386608123779,0.0,3.02126336097717,-0.120024263858795,86.7631378173828,214.902709960938
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.971788823604584,-0.0686137825250626,0.303649336099625,-160.302673339844,111.90438079834,79.9817504882812,0.0315672047436237,-65.5247573852539,-25.2863502502441,11.6335134506226,10.3967084884644,-59.0766067504883,272.207061767578,-9.31881999969482,36.919864654541,358.134918212891,55.8338088989258,25.4007587432861,41.2403030395508,12.1992416381836,0.360843002796173,4.28731775283813,1.0,0.0282111689448357,3.75157952308655,0.17585751414299,0.588899791240692,0.41110023856163,1.0,2.843829870224,-0.434976696968079,217.028198242188,151.503433227539
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.951308131217957,-0.0977860391139984,0.214816763997078,-216.802474975586,77.5723724365234,96.0376052856445,0.0269894972443581,-170.793502807617,-35.311466217041,9.7461633682251,17.583101272583,-78.2894287109375,294.374847412109,-12.7513055801392,45.0576286315918,343.526397705078,34.3624534606934,22.3803787231445,28.0121192932129,4.29962110519409,0.366767317056656,3.51943206787109,1.0,0.0486918836832047,6.44890689849854,0.152148872613907,0.736484348773956,0.263515621423721,1.0,3.40623497962952,-0.600378811359406,265.951507568359,95.1579895019531
-InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,,,,,,,,,,,,,,,,,55.01513671875,,9.47686290740967,,,2.0,,,,,,2.0,,,,
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.954334557056427,-0.0157230328768492,0.634750962257385,-15.7810287475586,220.660995483398,8.06594085693359,0.0397089943289757,301.229156494141,-5.46585988998413,13.8041934967041,15.8748607635498,-5.48602151870728,236.442016601562,-1.90011847019196,19.2700538635254,331.759094238281,112.783424377441,30.0354804992676,76.7092514038086,17.9245185852051,0.477567970752716,4.79880666732788,1.0,0.0456654503941536,7.5813250541687,0.174712404608727,0.0667437613010406,0.933256268501282,1.0,4.39450073242188,-0.0453955344855785,23.2023963928223,324.431549072266
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.864340603351593,-0.0361656993627548,1.11495041847229,-167.547271728516,674.581970214844,72.8311080932617,0.0297387409955263,364.282318115234,-21.8814468383789,17.9929237365723,82.0784454345703,-101.371650695801,842.129211425781,-13.2389993667603,39.8743705749512,522.954711914062,293.233978271484,56.807788848877,408.144439697266,33.7542114257812,0.237873703241348,10.8863153457642,2.0,0.135659426450729,7.01147603988647,0.190481677651405,0.198956727981567,0.801043272018433,1.0,2.76157069206238,-0.276922464370728,120.37540435791,484.65771484375
-InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,0.928580343723297,-0.0377928204834461,0.690474033355713,-215.804672241211,334.744262695312,92.1290283203125,0.0498362258076668,104.73607635498,-18.3220920562744,24.1607780456543,34.6245155334473,-104.622871398926,550.548950195312,-8.88261604309082,42.4828720092773,450.179046630859,142.905456542969,35.2035140991211,162.285202026367,13.118483543396,0.324983388185501,11.713231086731,1.0,0.0714196786284447,4.93299913406372,0.187145680189133,0.391980916261673,0.608019113540649,1.0,3.63910031318665,-0.445138394832611,190.033737182617,294.769805908203
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.698184251785278,-0.0799228399991989,0.345359683036804,-122.161315917969,105.897903442383,50.3636894226074,0.0585889145731926,-21.8665313720703,-24.5068016052246,17.9651641845703,92.5459823608398,-37.4584197998047,228.059219360352,-7.51453924179077,42.4719657897949,214.084777832031,43.6587371826172,15.5491724014282,32.4715538024902,6.11282777786255,0.463390409946442,5.50867176055908,1.0,0.301815718412399,16.1001358032227,0.295064926147461,0.535656154155731,0.464343875646591,1.0,12.0235452651978,-0.398398756980896,164.248641967773,142.382110595703
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.933263421058655,-0.0189261417835951,1.31008088588715,-138.630279541016,829.100036621094,57.374828338623,0.0301741566509008,451.543029785156,-11.9776315689087,19.0960693359375,42.2350158691406,-87.7337951660156,967.730346679688,-7.58018445968628,31.0736999511719,590.626708984375,343.139129638672,46.2586517333984,524.705688476562,37.6853485107422,0.201694160699844,12.0851716995239,4.0,0.066736564040184,2.43546485900879,0.195726349949837,0.143252998590469,0.856746971607208,0.0,1.33699715137482,-0.219053030014038,90.6593475341797,542.202392578125
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,1.0,-0.0129824802279472,0.309321194887161,-36.5500946044922,107.355194091797,30.5941562652588,0.0299280397593975,170.765884399414,-4.50579071044922,10.3870363235474,0.0,-12.6853332519531,143.905288696289,-1.56381130218506,14.8928270339966,347.067016601562,89.8613662719727,20.7479305267334,37.2594451904297,10.9320697784424,0.141303911805153,3.6049976348877,0.0,0.0,1.59977436065674,0.149598017334938,0.253987163305283,0.746012806892395,0.0,3.30610513687134,-0.105311349034309,88.1505737304688,258.916442871094
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.771307229995728,-0.0688643455505371,0.450945019721985,-66.1378631591797,147.850143432617,33.2243919372559,0.0565985180437565,125.197631835938,-22.5783710479736,18.5568065643311,74.9808883666992,-21.6844444274902,213.988006591797,-7.40271091461182,41.1351776123047,252.886459350586,74.2726058959961,15.7959651947021,48.4752349853516,7.74403476715088,0.455542147159576,6.08417081832886,2.0,0.228692770004272,21.6524772644043,0.231710523366928,0.309072732925415,0.690927267074585,0.0,10.5078296661377,-0.201721400022507,101.334861755371,226.532485961914
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.951694488525391,-0.0178109537810087,0.637945711612701,-22.2620811462402,246.602478027344,12.3725614547729,0.0334554761648178,322.542999267578,-6.88495111465454,12.9324531555176,18.6728420257568,-8.60556697845459,268.864562988281,-2.66142702102661,19.817403793335,367.884307861328,137.053863525391,27.8490676879883,95.3259506225586,20.110933303833,0.471219152212143,4.99913215637207,1.0,0.0483055151998997,8.79899978637695,0.170452907681465,0.0828003585338593,0.917199611663818,1.0,2.5678927898407,-0.057590663433075,32.0070686340332,354.550079345703
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.861733138561249,-0.0390116274356842,1.09320068359375,-155.558212280273,597.476806640625,61.7049560546875,0.026797765865922,320.736419677734,-21.3213768005371,14.6460247039795,75.5682373046875,-85.0186233520508,753.035034179688,-11.6529636383057,35.967399597168,470.970764160156,236.999908447266,56.807788848877,326.544372558594,33.7542114257812,0.240299105644226,8.00462341308594,2.0,0.138266876339912,7.36354780197144,0.192416131496429,0.206574991345406,0.793425023555756,1.0,0.0726147368550301,-0.28462415933609,112.901290893555,433.6376953125
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.834036469459534,-0.0448228195309639,0.735561192035675,-69.7662506103516,312.759490966797,32.9737319946289,0.0264817140996456,270.100402832031,-19.05859375,11.2599840164185,70.5674362182617,-29.6645011901855,382.525726318359,-8.10368537902832,30.3185787200928,354.631042480469,147.820007324219,31.2062740325928,132.984848022461,22.5517253875732,0.347093939781189,4.78772783279419,2.0,0.165963530540466,5.09069347381592,0.291010826826096,0.182383149862289,0.817616820335388,0.0,1.04331636428833,-0.164079263806343,77.5490341186523,347.6494140625
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,1.0,-0.0164476782083511,0.473385483026505,-65.3927307128906,195.375427246094,42.7154426574707,0.0297278948128223,205.724472045898,-6.7882776260376,12.2692813873291,0.0,-26.9888553619385,260.768157958984,-2.80165457725525,19.057559967041,412.719512939453,127.621948242188,31.788688659668,80.6352462768555,17.4913120269775,0.155320033431053,5.06377172470093,0.0,0.0,3.91256928443909,0.0986850187182426,0.25076961517334,0.74923038482666,0.0,1.35789740085602,-0.15844352543354,103.497512817383,309.221984863281
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.860969722270966,-0.0472736470401287,0.63384473323822,-94.6961441040039,261.425933837891,45.2339935302734,0.0364036895334721,193.099014282227,-19.497766494751,15.0145101547241,57.3423042297363,-39.0569267272949,356.1220703125,-8.04175090789795,34.5122756958008,355.102416992188,124.876663208008,31.26389503479,107.823745727539,19.3361053466797,0.344407230615616,6.19265556335449,2.0,0.139030277729034,18.1159801483154,0.173381194472313,0.265909224748611,0.734090745449066,0.0,2.61179757118225,-0.229597166180611,109.672859191895,302.771881103516
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.737262189388275,-0.102221108973026,0.289636075496674,-218.613464355469,113.182434082031,100.614059448242,0.0427081473171711,-124.172035217285,-39.9454193115234,16.6892623901367,102.671272277832,-85.428596496582,331.7958984375,-15.6096572875977,56.6346817016602,288.103393554688,52.0907745361328,22.3223781585693,44.2288284301758,6.51962089538574,0.420676082372665,6.52174043655396,1.0,0.262737810611725,10.6864967346191,0.256668001413345,0.658879339694977,0.341120660305023,1.0,3.77588438987732,-0.559436142444611,257.473358154297,133.301315307617
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.733445346355438,-0.0597103796899319,0.580824553966522,-86.1900939941406,200.056610107422,35.721752166748,0.0596768073737621,137.013549804688,-20.5663757324219,20.5548133850098,91.810905456543,-29.6869297027588,286.246704101562,-7.08379077911377,41.1211891174316,252.624633789062,82.9140853881836,19.2583446502686,68.906608581543,10.6616563796997,0.433552473783493,7.0798077583313,0.0,0.266554683446884,14.8411922454834,0.262060046195984,0.301104217767715,0.698895752429962,1.0,10.1336889266968,-0.250235766172409,103.710990905762,240.724533081055
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.79352331161499,-0.051771592348814,0.818872511386871,-158.765441894531,353.245697021484,57.7029113769531,0.0363403037190437,163.853851318359,-22.3332576751709,15.6765012741089,89.0700454711914,-68.4883270263672,512.011108398438,-9.63413333892822,38.0097579956055,342.310516357422,128.386276245117,33.639102935791,152.383316040039,24.4208984375,0.254357188940048,6.76253795623779,4.0,0.206476718187332,3.81314158439636,0.205971166491508,0.310082018375397,0.689917981624603,1.0,0.241575598716736,-0.368040323257446,133.76335144043,297.617218017578
-InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.949209153652191,-0.0342680737376213,0.7208251953125,-249.081588745117,408.618774414062,121.699920654297,0.0406555570662022,137.506164550781,-19.4257621765137,23.0466747283936,28.7921314239502,-141.198471069336,657.700378417969,-11.0120058059692,42.4724388122559,538.084228515625,199.64892578125,46.1138954162598,231.636337280273,24.8361053466797,0.258827358484268,13.0646162033081,1.0,0.0507908463478088,7.45219135284424,0.142039716243744,0.37871590256691,0.621284067630768,0.0,1.74752283096313,-0.439393132925034,214.685104370117,352.191284179688
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.850775480270386,-0.0693581625819206,0.637124598026276,-123.0498046875,225.594131469727,44.2492294311523,0.0547428168356419,104.143699645996,-24.5584545135498,19.3834285736084,52.8376617431641,-43.5696792602539,348.643951416016,-8.69569873809814,43.9418830871582,301.244018554688,81.1246032714844,20.9479293823242,79.8787536621094,12.6720695495605,0.283175587654114,6.86331701278687,3.0,0.149224504828453,9.93318939208984,0.192339435219765,0.352938324213028,0.647061705589294,3.0,7.93972253799438,-0.347518146038055,124.96898651123,229.112686157227
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.811140835285187,-0.0620741993188858,0.91242241859436,-177.619384765625,388.610321044922,56.9029159545898,0.0476686656475067,158.704620361328,-26.4380569458008,20.3025875091553,80.4371109008789,-75.6499710083008,566.229736328125,-11.2602481842041,46.7406463623047,345.473449707031,124.496887207031,30.3058948516846,165.513244628906,18.3781051635742,0.296659052371979,8.64708614349365,3.0,0.188859149813652,7.0714054107666,0.157797455787659,0.313687860965729,0.686312139034271,2.0,3.13125038146973,-0.417034476995468,133.602966308594,292.307586669922
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.896138370037079,-0.040840495377779,0.526197195053101,-82.8440628051758,201.50227355957,42.7244567871094,0.0418132990598679,159.801742553711,-15.6394834518433,16.0120105743408,39.772834777832,-31.7243537902832,284.346343994141,-5.98899269104004,31.6514930725098,343.167755126953,103.91902923584,22.8835163116455,77.1633987426758,13.118483543396,0.507853507995605,6.13164854049683,1.0,0.103861629962921,10.3121843338013,0.285227626562119,0.291349172592163,0.708650827407837,1.0,5.55264139175415,-0.216336607933044,111.56941986084,271.371154785156
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.966097414493561,-0.0243096295744181,0.694087564945221,-110.926620483398,310.534423828125,52.682861328125,0.0408914089202881,211.892501831055,-10.8761167526245,18.2947959899902,15.1680021286011,-49.6285133361816,421.461029052734,-4.86596918106079,29.1709136962891,432.231506347656,147.483459472656,32.228687286377,138.932952880859,20.131311416626,0.332853883504868,8.18508338928223,2.0,0.0339025892317295,3.51940488815308,0.129535809159279,0.263195425271988,0.736804604530334,1.0,2.98595237731934,-0.247936382889748,117.75350189209,329.64599609375
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.874019145965576,-0.0866980850696564,0.36062228679657,-247.708374023438,144.886001586914,101.846084594727,0.037150040268898,-105.224632263184,-34.8323974609375,14.9256467819214,50.6149024963379,-99.5209579467773,392.594360351562,-13.9944953918457,49.7580451965332,351.151733398438,59.5703392028809,19.4371719360352,58.2103614807129,6.88482809066772,0.364541381597519,5.99662685394287,0.0,0.125980854034424,9.86263847351074,0.223060309886932,0.630952417850494,0.369047582149506,1.0,5.25529670715332,-0.616547882556915,253.495635986328,148.27099609375
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.941171050071716,-0.0461628176271915,0.408980488777161,-87.4144592285156,148.242004394531,48.735034942627,0.0415906719863415,93.5598678588867,-16.7325057983398,15.0752544403076,21.3235607147217,-31.684871673584,235.656463623047,-6.06498432159424,31.8077602386475,341.143615722656,82.6474151611328,20.9343433380127,53.7328605651855,8.50565624237061,0.462675213813782,5.46428489685059,1.0,0.0588289424777031,9.86588287353516,0.190973043441772,0.370940208435059,0.629059791564941,1.0,4.27118682861328,-0.241165176033974,134.453659057617,228.013519287109
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.831404089927673,-0.0677465349435806,0.24433296918869,-57.3249740600586,78.2521057128906,43.3696060180664,0.0503541231155396,49.4353179931641,-21.6970672607422,16.1268291473389,53.9959259033203,-18.3593711853027,135.577072143555,-6.94888257980347,37.8238945007324,266.272369384766,59.2021713256836,8.74917221069336,25.0616664886475,5.33082818984985,0.704080760478973,5.16491174697876,1.0,0.168595924973488,38.0174942016602,0.33529144525528,0.422822028398514,0.577178001403809,0.0,17.2823753356934,-0.178990483283997,135.416488647461,184.851806640625
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.767917454242706,-0.0766107738018036,0.334525167942047,-137.20036315918,115.74910736084,64.9380340576172,0.0499434359371662,-29.3432273864746,-26.5081062316895,17.2809352874756,80.3029098510742,-47.4727172851562,252.949462890625,-9.17207336425781,43.7890396118164,265.707214355469,54.7849807739258,17.3999652862549,40.050365447998,6.72203493118286,0.492988258600235,5.97937870025635,0.0,0.232082545757294,18.3218688964844,0.297909945249557,0.542402267456055,0.457597732543945,1.0,12.8512382507324,-0.396521240472794,187.676681518555,158.333450317383
-InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.888619959354401,-0.0479443594813347,0.730414867401123,-197.294784545898,345.693572998047,81.389518737793,0.0435526333749294,129.348541259766,-22.691291809082,20.6127586364746,52.7143783569336,-93.3764419555664,542.988342285156,-10.7394227981567,43.3040504455566,420.569488525391,142.608093261719,36.0055160522461,163.611190795898,15.9924840927124,0.293444722890854,9.75568580627441,1.0,0.111380040645599,3.6102123260498,0.146500036120415,0.363349944353104,0.636650085449219,0.0,3.57981657981873,-0.416863530874252,171.967666625977,301.316192626953
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.983517944812775,-0.008390580303967,0.574571490287781,-17.9119834899902,202.528442382812,10.0956983566284,0.024988504126668,295.203247070312,-2.9575629234314,8.8080997467041,5.80968856811523,-6.31372451782227,220.4404296875,-1.04249966144562,11.7656621932983,346.676391601562,114.150733947754,30.4042739868164,71.3884582519531,21.5937252044678,0.588961839675903,3.10473251342773,1.0,0.0164820365607738,3.42168498039246,0.106841154396534,0.0812554359436035,0.918744564056396,0.0,0.0,-0.0508161447942257,28.6414089202881,323.844665527344
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.939196586608887,-0.050767607986927,0.34376448392868,-85.8647689819336,120.390640258789,51.0590896606445,0.0468066595494747,58.6233940124512,-17.7794532775879,16.3922786712646,21.2941074371338,-30.0709190368652,206.255401611328,-6.22658777236938,34.1717338562012,328.918426513672,71.5897369384766,17.8407573699951,42.1623115539551,6.31924200057983,0.51353257894516,5.74078178405762,1.0,0.0608033835887909,10.9352178573608,0.210716232657433,0.416303128004074,0.583696901798248,1.0,6.30231332778931,-0.245179027318954,145.794570922852,204.41796875
-InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,,,,,,,,58.658203125,,35.765796661377,,,6.0,,,,,,4.0,,,,
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.821278214454651,-0.0517598539590836,0.539208114147186,-85.3825531005859,209.924880981445,43.8237724304199,0.0476180799305439,164.191268920898,-20.1511821746826,18.538703918457,69.5801010131836,-33.2411956787109,295.307434082031,-7.84527206420898,38.689884185791,319.740600585938,107.74683380127,21.1235160827637,81.7280960083008,13.118483543396,0.500778317451477,7.21750116348267,1.0,0.178721815347672,14.9033699035645,0.278809010982513,0.289131075143814,0.710868895053864,1.0,11.102087020874,-0.219311624765396,112.564712524414,276.755981445312
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.92997145652771,-0.0283266473561525,0.298394650220871,-38.0759315490723,88.7271499633789,26.5492153167725,0.0346836298704147,118.77513885498,-8.42288017272949,10.3131189346313,20.822868347168,-11.321813583374,126.803077697754,-2.50452923774719,18.7360000610352,276.525451660156,61.8668022155762,16.3275508880615,26.3828678131104,8.97244930267334,0.611802160739899,3.06658840179443,1.0,0.07002854347229,12.7394752502441,0.195750147104263,0.300276070833206,0.699723899364471,0.0,5.70312929153442,-0.128051608800888,89.2865829467773,208.061721801758
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.859154105186462,-0.0546461492776871,0.533320605754852,-72.0861358642578,178.947616577148,32.3291854858398,0.0441822670400143,142.832366943359,-18.3356838226318,14.8246879577637,47.2586936950684,-24.187406539917,251.033752441406,-6.15226030349731,33.1603736877441,288.276123046875,80.2544174194336,18.0299301147461,60.0431518554688,10.9320697784424,0.518762111663818,4.97419881820679,1.0,0.140845879912376,16.620475769043,0.281464129686356,0.287157148122787,0.712842881679535,1.0,4.28387546539307,-0.214839518070221,96.3512115478516,239.183578491211
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.890000581741333,-0.0236481372267008,0.714741349220276,-31.3813419342041,272.412231445312,15.005425453186,0.0342285186052322,302.39306640625,-9.013108253479,13.0456514358521,41.9245223999023,-11.9604969024658,303.793579101562,-3.43520212173462,22.0587596893311,339.20947265625,130.257690429688,31.7378597259521,103.825561523438,21.8641395568848,0.492011576890945,4.97214126586914,1.0,0.109999425709248,9.80835151672363,0.263627767562866,0.103298239409924,0.896701753139496,1.0,5.79699420928955,-0.0823367685079575,39.3704719543457,341.763519287109
-InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.731521368026733,-0.0641047805547714,0.84722638130188,-243.217910766602,385.293701171875,80.0326461791992,0.056536216288805,102.801460266113,-29.1529731750488,25.7110137939453,122.096221923828,-110.608375549316,628.511596679688,-13.2579183578491,54.8639869689941,332.674468994141,126.783737182617,32.9187240600586,175.220291137695,13.3452768325806,0.260224342346191,11.6926155090332,2.0,0.268478661775589,8.19644832611084,0.158806562423706,0.386974394321442,0.613025605678558,2.0,3.80120277404785,-0.534814357757568,175.984619140625,278.786071777344
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.843238830566406,-0.0557645447552204,0.554822266101837,-160.34814453125,255.111328125,81.5994110107422,0.0450243838131428,104.87858581543,-25.6409454345703,20.7025413513184,72.0799331665039,-73.729248046875,415.45947265625,-11.7898941040039,46.3434867858887,387.727386474609,129.823348999023,29.023136138916,117.302055358887,12.1168632507324,0.31835675239563,9.51918029785156,2.0,0.156761169433594,13.0738048553467,0.213520795106888,0.38595375418663,0.614046216011047,0.0,4.86161708831787,-0.348729014396667,177.464370727539,282.342956542969
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,1.0,-0.0412706173956394,0.276852548122406,-87.1201019287109,99.2475204467773,60.0745010375977,0.025578560307622,23.3275527954102,-14.7949028015137,9.16953372955322,0.0,-31.2312602996826,186.367630004883,-5.30375242233276,23.9644374847412,358.485137939453,68.4370803833008,19.6915512084961,35.5787620544434,8.90844917297363,0.243740737438202,3.2871413230896,0.0,0.0,11.0438623428345,0.243635922670364,0.467463701963425,0.532536268234253,0.0,1.56305229663849,-0.243022918701172,167.57878112793,190.906341552734
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.885042667388916,-0.0380949340760708,0.291236519813538,-36.8893356323242,96.4034881591797,30.3240947723389,0.0324312523007393,147.795211791992,-12.6099710464478,10.7352113723755,38.0525398254395,-12.210901260376,133.292816162109,-4.17408227920532,23.3451824188232,292.961853027344,79.2464370727539,14.1411371231079,31.9109420776367,10.4988632202148,0.784664988517761,3.55350971221924,1.0,0.114957354962826,29.8584976196289,0.30280938744545,0.276754111051559,0.723245918750763,1.0,7.93133640289307,-0.111443296074867,91.6095962524414,239.404800415039
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.801969707012177,-0.0787946432828903,0.415589183568954,-147.315643310547,167.194107055664,75.810302734375,0.0527183264493942,25.4275932312012,-31.6995735168457,21.2089099884033,79.6688232421875,-59.265998840332,314.509735107422,-12.7529354095459,52.9084854125977,322.637390136719,86.0399780273438,20.0339641571045,67.2632217407227,5.88603496551514,0.385465145111084,8.53247547149658,2.0,0.198030322790146,7.82213830947876,0.197033479809761,0.468397706747055,0.531602263450623,1.0,10.4967641830444,-0.366177916526794,188.439300537109,213.866897583008
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.892692387104034,-0.0297333057969809,0.558313071727753,-42.3644485473633,189.218933105469,21.012020111084,0.0250061582773924,214.914947509766,-10.0769710540771,8.47488403320312,36.3678207397461,-14.3578157424927,231.583389282227,-3.41520547866821,18.5518550872803,302.544067382812,93.8492584228516,20.1655158996582,64.128547668457,15.9924840927124,0.453695327043533,2.872239112854,2.0,0.107307597994804,1.84766411781311,0.378768533468246,0.182933896780014,0.817066133022308,0.0,1.14352893829346,-0.12500137090683,61.9984703063965,276.913421630859
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.938713550567627,-0.0348858237266541,0.444269716739655,-99.1134796142578,163.091796875,50.940372467041,0.0386435426771641,89.5729446411133,-12.8066167831421,14.1860790252686,22.4983024597168,-36.3846473693848,262.205291748047,-4.7013201713562,26.992696762085,344.602569580078,83.8226776123047,27.2563438415527,59.8711433410645,10.6616563796997,0.432092308998108,5.20772218704224,0.0,0.0612864308059216,9.72134399414062,0.126548081636429,0.377999544143677,0.622000455856323,0.0,0.811872363090515,-0.269989758729935,138.763961791992,228.3369140625
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.911187827587128,-0.0310297999531031,0.612028300762177,-75.8211975097656,289.869232177734,46.5091285705566,0.0250053480267525,277.222351074219,-14.6963520050049,11.8430480957031,42.0632820129395,-35.9104804992676,365.690399169922,-6.96049499511719,26.539400100708,431.557312011719,177.807342529297,37.0178604125977,137.288024902344,22.8221397399902,0.381623536348343,5.60911130905151,1.0,0.0888121947646141,16.052339553833,0.197305977344513,0.207337111234665,0.792662858963013,0.0,1.11069619655609,-0.160088464617729,98.1991271972656,375.421478271484
-InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.85747617483139,-0.0419868938624859,0.943388760089874,-501.129821777344,638.021362304688,201.2138671875,0.0500593930482864,81.2717819213867,-28.3960704803467,33.8555679321289,96.390007019043,-338.918090820312,1139.15112304688,-19.2044887542725,62.251636505127,579.91796875,256.178619384766,48.5198936462402,431.498931884766,30.5841045379639,0.145495057106018,22.8967914581299,1.0,0.142523840069771,3.69188904762268,0.278312683105469,0.439915120601654,0.560084879398346,0.0,6.55177974700928,-0.740978717803955,297.518096923828,378.789886474609
-InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.843010783195496,-0.0467763915657997,0.691447377204895,-125.660957336426,299.992309570312,55.5707664489746,0.0403210148215294,177.693084716797,-20.294469833374,17.4937305450439,68.111572265625,-54.5194358825684,425.653259277344,-8.80498695373535,37.788200378418,365.749816894531,132.664932250977,31.26389503479,130.155075073242,16.6961040496826,0.28043520450592,7.58985424041748,2.0,0.156989246606827,12.7544021606445,0.232679039239883,0.29521906375885,0.70478093624115,1.0,1.66105926036835,-0.289633870124817,128.08415222168,305.777221679688
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.895231425762177,-0.0290008503943682,0.723715782165527,-79.2182464599609,408.554779052734,51.7573356628418,0.0328186452388763,381.157409667969,-16.3716697692871,18.5269069671631,59.1443367004395,-44.7205848693848,487.773040771484,-9.24219608306885,34.8985748291016,505.379425048828,266.929748535156,33.0714454650879,230.638885498047,24.0505542755127,0.457969725131989,10.4588785171509,1.0,0.104768544435501,14.5945100784302,0.242723405361176,0.162408009171486,0.837592005729675,1.0,6.62064123153687,-0.140327572822571,91.6831817626953,472.840576171875
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.947193801403046,-0.0227149985730648,0.715120434761047,-53.3592796325684,281.154022216797,24.6562366485596,0.0412814021110535,267.72900390625,-8.9305419921875,16.230037689209,20.7610931396484,-20.9785308837891,334.513305664062,-3.51109790802002,25.1605796813965,372.395111083984,129.915557861328,25.4455165863037,110.537445068359,16.9504833221436,0.409353107213974,6.38093996047974,0.0,0.0528062209486961,3.89374256134033,0.0947123765945435,0.159513175487518,0.840486824512482,0.0,0.586779594421387,-0.135720312595367,62.7135925292969,330.442596435547
-InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.886545956134796,-0.0392680540680885,1.05892062187195,-164.533935546875,624.911865234375,72.5845031738281,0.0432546697556973,344.149841308594,-23.1736660003662,25.5263290405273,66.9538116455078,-97.0981292724609,789.44580078125,-13.6757183074951,48.6999969482422,523.186645507812,275.681243896484,40.3818588256836,368.785797119141,26.6541404724121,0.258870452642441,15.0641193389893,1.0,0.113454028964043,4.40865755081177,0.111979752779007,0.208417013287544,0.791583001613617,0.0,5.07816505432129,-0.27880471944809,122.995307922363,467.145141601562
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.78590190410614,-0.110721461474895,0.210834354162216,-150.721099853516,60.989616394043,59.5744857788086,0.0352067276835442,-122.607360839844,-32.0292205810547,10.1845111846924,61.9337501525879,-43.600212097168,211.710723876953,-9.26533031463623,42.2137298583984,227.343673706055,24.1069431304932,12.8623790740967,17.6429195404053,4.53962087631226,0.532485544681549,2.94614911079407,1.0,0.214098110795021,16.4990673065186,0.395839780569077,0.711920022964478,0.288079977035522,1.0,0.0,-0.521026134490967,205.942398071289,83.3350296020508
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,,,,,,,,,,,28.233585357666,,0.86641401052475,,,3.0,,,,,,1.0,,,,
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.899476647377014,-0.0876564830541611,0.356951177120209,-221.661163330078,134.865753173828,88.7529907226562,0.0230337418615818,-91.980827331543,-33.1189765930176,8.70276737213135,37.9804229736328,-83.7495422363281,356.526916503906,-12.5132389068604,41.8217430114746,339.846466064453,54.0001602172852,22.5307579040527,50.9559059143066,9.0712423324585,0.379169851541519,3.28813934326172,0.0,0.100523352622986,9.42693996429443,0.230917051434517,0.621723532676697,0.378276497125626,1.0,3.02925634384155,-0.586673855781555,234.903854370117,142.923034667969
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.780419111251831,-0.0370618775486946,0.45094695687294,-46.4182281494141,156.128784179688,27.4712066650391,0.0516274645924568,187.534027099609,-12.8317213058472,17.8746814727783,76.0242233276367,-16.0711154937744,202.547012329102,-4.4426531791687,30.7064018249512,270.200042724609,92.4000396728516,19.7967224121094,54.0555725097656,12.0252771377563,0.455906242132187,6.18864822387695,0.0,0.219580873847008,13.6718282699585,0.422991335391998,0.229172617197037,0.770827412605286,1.0,19.4728221893311,-0.134069830179214,79.3451156616211,266.879150390625
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.94358617067337,-0.0200996249914169,0.64978963136673,-23.9301071166992,258.162322998047,13.3903932571411,0.0349012054502964,329.894622802734,-7.98560810089111,13.8662958145142,22.4132995605469,-9.5074634552002,282.092407226562,-3.17269277572632,21.8519039154053,374.888061523438,144.457977294922,27.8490676879883,102.568237304688,20.110933303833,0.464744687080383,5.50909805297852,1.0,0.0564138516783714,10.4164619445801,0.166492521762848,0.0848307386040688,0.915169239044189,1.0,2.92810869216919,-0.060231626033783,33.7033653259277,363.597991943359
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,-0.0188615377992392,0.26659944653511,-38.0270805358887,80.4657363891602,29.2350959777832,0.0329872071743011,108.098930358887,-5.6928391456604,9.95628547668457,0.0,-11.4774332046509,118.492820739746,-1.71822762489319,15.6491241455078,301.822631835938,61.8618011474609,17.6543445587158,24.2863807678223,8.74565601348877,0.157267838716507,3.00503206253052,0.0,0.0,5.38604307174683,0.157976180315018,0.320923089981079,0.679076910018921,0.0,3.38641929626465,-0.125991493463516,96.8618469238281,204.96076965332
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.639143764972687,-0.0840703323483467,0.677026391029358,-137.702484130859,237.736694335938,45.2255058288574,0.0529508925974369,93.5620269775391,-29.5211582183838,18.5936183929443,126.714080810547,-48.3539962768555,375.439178466797,-10.3663063049316,48.1147766113281,224.434265136719,78.0796585083008,22.7851371765137,83.4808502197266,11.158863067627,0.337012231349945,6.52911853790283,2.0,0.360856264829636,11.6996278762817,0.204937219619751,0.366777062416077,0.633222937583923,2.0,4.23441123962402,-0.392149031162262,128.793151855469,222.355194091797
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,1.0,-0.0904432758688927,0.184011369943619,-98.2476196289062,66.4248275756836,77.7450408935547,0.0344518646597862,-69.7594604492188,-32.6484146118164,12.4365110397339,0.0,-35.4656448364258,164.672454833984,-11.785496711731,45.0849266052246,360.982208251953,52.563117980957,12.0603790283203,23.9781818389893,4.53962087631226,0.371445685625076,4.4893593788147,0.0,0.0,25.2306060791016,0.390548408031464,0.596624493598938,0.403375506401062,0.0,9.33448791503906,-0.272167474031448,215.370834350586,145.611373901367
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.97484165430069,-0.0199819076806307,0.53205543756485,-68.817497253418,212.397888183594,38.998363494873,0.0366840735077858,203.821197509766,-7.97682857513428,14.6443758010864,10.0432786941528,-27.4721202850342,281.215393066406,-3.18437027931213,22.6212043762207,389.159271240234,120.364303588867,25.6083087921143,84.7897796630859,14.8716907501221,0.443287938833237,5.84607172012329,1.0,0.025158355012536,4.45206451416016,0.173523664474487,0.244714558124542,0.755285441875458,1.0,2.61799263954163,-0.172387421131134,97.690673828125,301.511871337891
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.98979640007019,-0.00955088622868061,0.696256279945374,-46.0222549438477,361.453155517578,30.4391326904297,0.0267851538956165,401.8701171875,-4.95822906494141,13.9051933288574,5.29706859588623,-23.8919048309326,407.475402832031,-2.57400560379028,18.8634223937988,513.841003417969,239.065216064453,33.0714454650879,187.644104003906,25.9665546417236,0.484924793243408,7.21871566772461,1.0,0.0102035831660032,2.56868004798889,0.0717489868402481,0.112944863736629,0.887055158615112,0.0,1.18566429615021,-0.0886512771248817,58.6339797973633,460.504119873047
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.756855905056,-0.0786417201161385,0.329019665718079,-77.0788345336914,107.742012023926,44.7209129333496,0.0409380830824375,54.3287086486816,-25.752311706543,13.4057378768921,79.6208877563477,-25.2405242919922,184.820846557617,-8.43294906616211,39.1580505371094,247.842864990234,62.5115928649902,11.8427581787109,35.2816009521484,6.559241771698,0.678773164749146,4.38989305496216,1.0,0.243144124746323,37.3468894958496,0.373988658189774,0.417046219110489,0.582953751087189,1.0,9.2000150680542,-0.235381275415421,136.567520141602,190.896224975586
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.810676217079163,-0.0554392449557781,0.768179535865784,-207.638687133789,346.875885009766,76.3515853881836,0.0428197979927063,113.384498596191,-25.0339088439941,19.3355255126953,85.4902267456055,-93.7604370117188,554.514526367188,-11.3042058944702,44.3694343566895,366.065521240234,127.551002502441,31.1587238311768,156.6337890625,15.2612771987915,0.264996498823166,8.7310676574707,2.0,0.189323753118515,11.4635887145996,0.230691328644753,0.374451279640198,0.625548720359802,1.0,0.82706218957901,-0.459829568862915,169.08561706543,282.470123291016
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.907823085784912,-0.0289634149521589,0.643937468528748,-44.5190315246582,301.011596679688,28.1538791656494,0.0243662353605032,346.998626708984,-13.5390844345093,11.3901109695435,43.0885238647461,-20.8106307983398,345.530609130859,-6.32890844345093,24.9291954040527,424.366180419922,190.360015869141,34.8314476013184,140.709274291992,25.0085544586182,0.405153214931488,5.32436084747314,1.0,0.0921768918633461,17.4574527740479,0.175294801592827,0.128842517733574,0.871157467365265,0.0,0.496150642633438,-0.0952371060848236,60.2280387878418,407.226654052734
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,-0.0465525686740875,0.188867583870888,-55.7806816101074,53.2003173828125,40.611270904541,0.0308095030486584,-6.66940498352051,-13.1129503250122,8.67843627929688,0.0,-15.712329864502,108.980995178223,-3.69366240501404,21.7913875579834,281.680511474609,38.7326316833496,16.0739650726318,14.9854917526245,5.88603496551514,0.337058454751968,2.44454622268677,0.0,0.0,23.8549060821533,0.187653392553329,0.511838614940643,0.488161414861679,0.0,0.920625567436218,-0.198028191924095,144.174957275391,137.505554199219
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.81415182352066,-0.0724955648183823,0.324142336845398,-110.349998474121,129.801620483398,73.6843948364258,0.0419085249304771,32.4350624084473,-29.0305843353271,16.7821159362793,74.4222183227539,-44.1892547607422,240.151626586914,-11.6251916885376,45.8127021789551,326.024139404297,86.6728973388672,11.8427581787109,51.978588104248,6.559241771698,0.633866548538208,6.72033739089966,1.0,0.185848161578178,31.7350635528564,0.352618426084518,0.459501355886459,0.540498614311218,1.0,8.5885066986084,-0.275567471981049,184.005645751953,216.440719604492
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.794380009174347,-0.0657863020896912,0.339685589075089,-99.4675674438477,120.380340576172,56.8219375610352,0.0531919598579407,33.7106895446777,-23.3138446807861,18.8505668640137,72.8691482543945,-35.2500648498535,219.847900390625,-8.26213550567627,42.1644134521484,281.518371582031,68.7685852050781,16.8759651184082,42.6612892150879,5.88603496551514,0.580948829650879,6.68040609359741,0.0,0.205619961023331,19.8040828704834,0.351063817739487,0.452438086271286,0.547561883926392,1.0,13.614236831665,-0.280674576759338,160.338424682617,194.049102783203
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.858302116394043,-0.0668431371450424,0.763981401920319,-195.15998840332,341.796264648438,72.7479782104492,0.035517729818821,122.176322937012,-29.9048290252686,15.8902139663696,63.3939514160156,-87.3122711181641,536.956237792969,-13.3790683746338,45.7950439453125,383.994262695312,127.408226013184,30.3907222747803,152.915618896484,18.1052761077881,0.290784299373627,7.10909414291382,1.0,0.141697868704796,5.39934682846069,0.151613429188728,0.363456040620804,0.636543989181519,0.0,0.143041133880615,-0.436220675706863,162.605941772461,284.782257080078
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.842130780220032,-0.0948970913887024,0.33229011297226,-213.87532043457,120.754356384277,84.4047775268555,0.0359962470829487,-101.127296447754,-34.4856414794922,13.0810499191284,57.3697357177734,-77.7223739624023,334.629669189453,-12.532096862793,47.5666923522949,306.030670166016,47.6550788879395,19.4371719360352,43.8821830749512,6.88482809066772,0.38882240653038,4.75365924835205,0.0,0.157869204878807,12.8449354171753,0.236620470881462,0.63914030790329,0.36085969209671,1.0,5.75798225402832,-0.588539004325867,232.263854980469,131.13655090332
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.904832482337952,-0.0890467613935471,0.285624742507935,-178.875762939453,109.079574584961,90.5986328125,0.0351516492664814,-92.5665664672852,-34.0068016052246,13.4243516921997,36.3442993164062,-68.3123321533203,287.955322265625,-12.9871368408203,47.43115234375,345.553924560547,55.2476196289062,20.8671722412109,41.6572952270508,4.97282791137695,0.398700773715973,5.12673616409302,1.0,0.0951675027608871,14.4905014038086,0.164421781897545,0.621192693710327,0.37880727648735,1.0,4.85222005844116,-0.468385934829712,237.232391357422,144.665832519531
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.891737163066864,-0.0344276614487171,0.602264642715454,-34.5557556152344,200.102081298828,16.2560024261475,0.0375042408704758,234.395202636719,-11.438570022583,12.4607620239258,35.9702606201172,-11.481128692627,234.657836914062,-3.80045819282532,23.8993320465088,296.279144287109,94.133674621582,20.8899307250977,66.4838027954102,13.8700704574585,0.497509658336639,4.14008092880249,1.0,0.108262829482555,0.879172146320343,0.243415161967278,0.147260174155235,0.852739810943604,0.0,1.55398094654083,-0.104005463421345,48.9271049499512,283.322296142578
-InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.874886691570282,-0.0376501269638538,1.03939926624298,-203.062423706055,637.718078613281,90.9158325195312,0.0296295136213303,317.182312011719,-23.100040435791,18.1790332794189,76.7626342773438,-124.587898254395,840.780456542969,-14.1729097366333,41.2790756225586,536.782165527344,285.521392822266,43.3334808349609,391.268615722656,35.0505180358887,0.225085705518723,11.1536521911621,3.0,0.125113323330879,1.99356770515442,0.217419430613518,0.241516575217247,0.758483409881592,0.0,0.287454515695572,-0.330965936183929,148.181243896484,465.363555908203
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.811527490615845,-0.050520084798336,0.836501896381378,-78.2995300292969,271.504211425781,23.5805511474609,0.0563157089054585,179.268020629883,-16.3973503112793,18.2784423828125,61.1726989746094,-25.4137516021729,349.803741455078,-5.32210350036621,34.6757926940918,263.398223876953,81.765739440918,21.2015151977539,88.1223678588867,13.7784843444824,0.257808536291122,5.93265104293823,4.0,0.188472509384155,9.30912590026855,0.175761759281158,0.223838463425636,0.776161551475525,4.0,4.21093130111694,-0.241240113973618,72.6514587402344,251.919464111328
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.86503654718399,-0.0685799196362495,0.476385772228241,-86.3320693969727,159.785614013672,39.4627304077148,0.0503870770335197,100.103416442871,-23.0025424957275,16.9004421234131,45.2683868408203,-28.9568309783936,246.117691040039,-7.71533441543579,39.9029846191406,290.143859863281,73.0386428833008,20.0511379241943,53.594051361084,11.7888631820679,0.399423480033875,5.66861486434937,2.0,0.134963437914848,13.9285669326782,0.256222575902939,0.350775539875031,0.649224460124969,2.0,10.2367115020752,-0.257390916347504,117.654411315918,217.757827758789
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.861244201660156,-0.031149735674262,0.730838418006897,-33.926383972168,309.853454589844,17.7389144897461,0.0381169430911541,340.289733886719,-13.2065477371216,16.1604347229004,58.8282699584961,-14.3837623596191,343.779815673828,-5.59917783737183,29.3669815063477,365.141540527344,162.011489868164,29.9778594970703,131.368515014648,21.8641395568848,0.488007932901382,6.8515362739563,1.0,0.138755798339844,15.5378656387329,0.258643597364426,0.0986863672733307,0.901313602924347,1.0,6.9805064201355,-0.0800207480788231,41.8400421142578,382.129791259766
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.889404833316803,-0.0345961675047874,0.562817573547363,-48.092414855957,205.685913085938,25.3102149963379,0.0286008603870869,226.945022583008,-12.6434297561646,10.4523992538452,40.4178314208984,-17.5757350921631,253.778335571289,-4.62063646316528,23.0958290100098,325.039672851562,108.248977661133,24.2238941192627,75.1694641113281,19.3361053466797,0.444196999073029,3.81990790367126,2.0,0.110595159232616,0.850374281406403,0.192425072193146,0.189505606889725,0.810494422912598,0.0,0.508326768875122,-0.131595090031624,69.2562484741211,296.201263427734
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.998633563518524,-0.00311868730932474,0.604466021060944,-15.6303853988647,234.516586303711,9.40541076660156,0.0269356034696102,339.48828125,-1.20996689796448,10.4502906799316,0.530143737792969,-6.06416988372803,250.14697265625,-0.469434648752213,11.6602582931519,387.442993164062,141.117752075195,32.7026519775391,90.9861373901367,24.9373474121094,0.465961277484894,4.05443239212036,1.0,0.00136644451413304,0.247026458382607,0.0720965266227722,0.0624848082661629,0.937515199184418,0.0,0.858068466186523,-0.0402872860431671,24.2424278259277,363.730712890625
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.930720031261444,-0.0341106355190277,0.380738794803619,-62.8592109680176,126.460136413574,36.6291580200195,0.0371119193732738,111.582206726074,-11.3296451568604,12.3265027999878,23.0109233856201,-20.8783130645752,189.319351196289,-3.76307439804077,23.6561489105225,309.133148193359,73.6905212402344,20.216344833374,42.0029830932617,10.6616563796997,0.604933142662048,4.09417486190796,0.0,0.0692799463868141,13.920069694519,0.138233885169029,0.332027405500412,0.66797262430191,0.0,0.986830174922943,-0.189252853393555,110.28092956543,221.863128662109
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.789741039276123,-0.0515243113040924,0.536758661270142,-43.8795433044434,168.053176879883,20.2954845428467,0.0309710875153542,183.442108154297,-16.1316909790039,9.69670391082764,65.8297500610352,-13.7381982803345,211.932723999023,-5.05065298080444,25.8283939361572,247.259155273438,77.7291717529297,17.0719299316406,52.6155853271484,13.8060703277588,0.46658119559288,3.03593039512634,2.0,0.210258975625038,3.72055673599243,0.381613403558731,0.207044690847397,0.792955338954926,0.0,3.16832375526428,-0.140150427818298,64.8233947753906,248.265502929688
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.0200876463204622,0.316040813922882,-35.171199798584,120.028121948242,32.6871490478516,0.0211244449019432,207.652572631836,-7.6290225982666,8.02278518676758,0.0,-13.3575563430786,155.199325561523,-2.89740180969238,15.6518077850342,379.786773681641,111.550849914551,25.6951026916504,45.5850944519043,17.5848979949951,0.229195594787598,3.04694771766663,0.0,0.0,7.80330514907837,0.0946466848254204,0.22661954164505,0.77338045835495,0.0,1.8550877571106,-0.0926077514886856,86.0671081542969,293.719665527344
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.824707448482513,-0.0950843840837479,0.254171311855316,-197.279510498047,98.8798904418945,100.81364440918,0.0427938438951969,-129.255584716797,-36.990535736084,16.6480255126953,68.1937942504883,-76.7473526000977,296.159393310547,-14.3903732299805,53.6385612487793,320.834716796875,50.5295372009277,19.9023780822754,38.467098236084,4.53962087631226,0.46854367852211,6.4765567779541,0.0,0.175292521715164,13.1701259613037,0.286295801401138,0.666126132011414,0.333873897790909,1.0,11.4762105941772,-0.507108092308044,259.142059326172,129.886459350586
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,1.0,-0.00682938611134887,0.554069697856903,-32.6347007751465,237.940475463867,22.2433166503906,0.0245723035186529,325.849548339844,-2.93282127380371,10.5523653030396,0.0,-14.0146932601929,270.5751953125,-1.25947487354279,13.4851865768433,429.44140625,162.176605224609,30.9426536560059,102.181495666504,24.9373474121094,0.480688333511353,4.53162240982056,1.0,0.0,0.0,0.0680053532123566,0.12061233073473,0.879387676715851,0.0,0.541590392589569,-0.0759933739900589,51.7959289550781,377.645477294922
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.776517271995544,-0.0557510815560818,1.14769291877747,-148.505584716797,476.631164550781,40.9714431762695,0.0388073213398457,217.982604980469,-23.153148651123,16.1164894104004,92.8112640380859,-61.6736335754395,625.136779785156,-9.61538791656494,39.2696380615234,322.483795166016,131.498550415039,29.4191017150879,197.942565917969,23.8208980560303,0.190361648797989,6.6930980682373,6.0,0.223482698202133,2.23703861236572,0.189274147152901,0.237556949257851,0.762443065643311,1.0,0.958339095115662,-0.357590526342392,98.6562271118164,316.638824462891
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,18.3215160369873,,15.7584838867188,,,0.0,,,,,,0.0,,,,
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.988888621330261,-0.0135398032143712,0.517209768295288,-52.7062644958496,187.819717407227,28.8967590332031,0.0386875160038471,203.991012573242,-4.91684818267822,14.0489959716797,4.03498315811157,-19.1397686004639,240.525970458984,-1.78550565242767,18.9658432006836,359.105316162109,102.974113464355,25.6083087921143,68.2049026489258,16.1916904449463,0.459243059158325,5.10175657272339,1.0,0.0111113609746099,1.85303795337677,0.0937117338180542,0.219129204750061,0.780870795249939,0.0,1.94456362724304,-0.14514023065567,79.5746459960938,283.565643310547
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.932359158992767,-0.0268359035253525,0.625219404697418,-43.5577697753906,210.159301757812,19.3976135253906,0.0339253954589367,220.721923828125,-9.02053642272949,11.4035768508911,22.7365818023682,-14.6413736343384,253.717071533203,-3.0321352481842,20.4241142272949,313.400299072266,93.5903930664062,21.1303081512451,70.6422958374023,16.787691116333,0.474806219339371,3.833163022995,2.0,0.0676408410072327,6.96379995346069,0.165455833077431,0.171678513288498,0.82832145690918,1.0,3.56871628761292,-0.129583433270454,57.7074813842773,278.429412841797
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.869861602783203,-0.0388939268887043,0.624972939491272,-89.4071655273438,277.791198730469,48.1045455932617,0.0427563600242138,228.034530639648,-17.2877731323242,19.004566192627,57.8445739746094,-39.7401580810547,367.198364257812,-7.68415832519531,36.2923393249512,386.640594482422,149.462509155273,31.3215160369873,123.474067687988,15.7584838867188,0.319557011127472,8.4472484588623,2.0,0.130138367414474,9.9764347076416,0.101044669747353,0.243484646081924,0.756515324115753,0.0,3.4356791973114,-0.201147705316544,108.225311279297,336.259857177734
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.884347796440125,-0.0453495383262634,0.603381097316742,-99.6110229492188,235.314208984375,45.2347717285156,0.0341931730508804,158.015106201172,-17.6859874725342,13.3350868225098,45.1035194396973,-38.8475685119629,334.925231933594,-6.89740514755249,31.0210742950439,344.88916015625,106.859504699707,20.5919303894043,91.7708129882812,13.8060703277588,0.358534932136536,5.20058584213257,2.0,0.115652225911617,2.57308840751648,0.336031466722488,0.297412723302841,0.702587306499481,0.0,0.380438506603241,-0.255417674779892,115.988777160645,274.003875732422
-InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.880916833877563,-0.0285881161689758,1.08813238143921,-163.400039672852,627.041381835938,68.645393371582,0.0385408587753773,338.007965087891,-16.4740352630615,22.2093505859375,68.6222229003906,-94.1600341796875,790.44140625,-9.493239402771,38.6833839416504,507.632446289062,263.424041748047,51.473445892334,361.335510253906,25.0085544586182,0.239072218537331,12.7982416152954,2.0,0.119083158671856,2.44425344467163,0.208795085549355,0.206719994544983,0.793280005455017,1.0,0.07879588752985,-0.283555239439011,119.123359680176,457.131317138672
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.932037472724915,-0.0213523600250483,0.572831630706787,-18.2346649169922,185.438171386719,9.38229274749756,0.0384472571313381,265.756805419922,-6.91222763061523,12.4462203979492,22.0009651184082,-5.90296125411987,203.672836303711,-2.23763966560364,19.3584480285645,301.720977783203,95.4136047363281,19.0015163421631,60.030403137207,15.7584838867188,0.498373985290527,4.02911472320557,2.0,0.0679625421762466,7.45658922195435,0.193950444459915,0.0895292013883591,0.91047078371048,1.0,3.12783360481262,-0.0563281737267971,28.9825668334961,294.739379882812
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.760058999061584,-0.0609811171889305,0.366285085678101,-61.1304168701172,116.422210693359,34.78271484375,0.0584496706724167,98.9806213378906,-19.3825969696045,18.5779876708984,76.2642593383789,-19.4300518035889,177.552627563477,-6.16067886352539,37.9605865478516,241.581634521484,66.243293762207,10.0827579498291,37.004322052002,6.559241771698,0.701161861419678,5.90493726730347,1.0,0.239940986037254,22.6839828491211,0.376232892274857,0.344294637441635,0.655705392360687,1.0,16.5212383270264,-0.192327216267586,109.432632446289,208.41325378418
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.762079060077667,-0.0706168860197067,0.333629697561264,-104.887092590332,120.059967041016,60.3821754455566,0.0545084364712238,24.2728614807129,-25.4121894836426,19.6154022216797,85.6182174682617,-37.7446632385254,224.947052001953,-9.14482879638672,45.0275917053223,274.241729736328,69.1170043945312,15.4271717071533,43.2047729492188,6.35282802581787,0.407264024019241,7.05879783630371,2.0,0.237920939922333,25.6811141967773,0.2759148478508,0.466274559497833,0.533725440502167,0.0,17.2848815917969,-0.291466414928436,167.793548583984,192.06640625
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.86802726984024,-0.0572540014982224,0.33086970448494,-91.4013214111328,118.666069030762,55.9671173095703,0.0483360588550568,46.5492248535156,-20.5340881347656,17.3356761932373,47.3318748474121,-32.7809867858887,210.0673828125,-7.36452865600586,37.8697624206543,311.317077636719,72.6619491577148,17.1227588653564,42.5594596862793,7.51724195480347,0.507710754871368,6.2174220085144,1.0,0.131972715258598,24.0308990478516,0.255588263273239,0.435104757547379,0.564895272254944,0.0,11.4459781646729,-0.25484898686409,156.049865722656,202.599090576172
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.832736730575562,-0.0579905062913895,0.996821522712708,-187.401733398438,414.821533203125,53.8894577026367,0.0340575613081455,157.150085449219,-24.1324138641357,14.1728572845459,69.6056518554688,-77.9861450195312,602.223266601562,-10.0425653457642,38.3052711486816,346.53857421875,119.286560058594,34.0294799804688,172.625579833984,23.4725189208984,0.251945078372955,5.89795303344727,4.0,0.1672632843256,4.67817163467407,0.157146871089935,0.311183154582977,0.688816845417023,2.0,0.533742189407349,-0.450328797101974,129.4970703125,286.647155761719
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.858677566051483,-0.044994194060564,0.373518854379654,-30.2771701812744,117.120719909668,20.1960487365723,0.0224689804017544,184.742797851562,-14.1083974838257,7.04538249969482,44.3131141662598,-9.4937219619751,147.397888183594,-4.42383480072021,21.1537799835205,269.247283935547,78.1240768432617,19.3635158538818,36.724422454834,14.0764837265015,0.637060701847076,2.20915293693542,1.0,0.141322419047356,28.2301445007324,0.276179373264313,0.205411151051521,0.79458886384964,0.0,0.729579329490662,-0.0965592935681343,64.4087982177734,249.151596069336
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.930269002914429,-0.0231925062835217,0.494779229164124,-51.6896629333496,165.09489440918,26.5472602844238,0.0401750318706036,174.552841186523,-7.73873329162598,13.4053573608398,23.2674198150635,-17.2474899291992,216.784561157227,-2.58221292495728,21.1440906524658,310.406433105469,84.7909851074219,21.1879291534424,55.0878486633301,14.2320699691772,0.40827602148056,4.47301721572876,2.0,0.0697310268878937,2.72961187362671,0.166304036974907,0.238437935709953,0.761562049388885,0.0,0.941406786441803,-0.154910743236542,79.5605087280273,254.113357543945
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.893529057502747,-0.058916911482811,0.619247615337372,-239.871612548828,305.405059814453,107.000480651855,0.0413652844727039,59.2731475830078,-29.0570735931396,20.4008331298828,52.5101165771484,-118.301635742188,545.276672363281,-14.3305797576904,49.4579048156738,440.677185058594,136.233245849609,33.6299285888672,150.62190246582,11.6500701904297,0.273009747266769,10.0614318847656,2.0,0.106470942497253,4.6636643409729,0.175796866416931,0.439908087253571,0.560091912746429,1.0,0.0331714451313019,-0.486370205879211,216.957077026367,276.230224609375
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.880469262599945,-0.0465738251805305,0.370270520448685,-71.2439346313477,124.124145507812,40.979679107666,0.0330807752907276,90.7353897094727,-15.6127367019653,11.0895214080811,40.0697631835938,-23.8827877044678,195.368087768555,-5.23378849029541,26.7022590637207,295.155792236328,71.3964996337891,20.216344833374,41.6095886230469,9.70365619659424,0.50446617603302,3.71749114990234,1.0,0.119530744850636,20.2138385772705,0.273667603731155,0.364665180444717,0.635334849357605,0.0,1.747114777565,-0.212525367736816,122.245086669922,212.980484008789
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,1.0,-0.0185147933661938,0.431444555521011,-29.1009082794189,172.280838012695,23.0414848327637,0.0233446303755045,283.905670166016,-7.39317274093628,9.32178401947021,0.0,-11.6203327178955,201.381759643555,-2.9521803855896,16.7149562835693,399.311676025391,136.408325195312,28.9822731018066,68.7937545776367,21.9577255249023,0.320008009672165,3.72229719161987,0.0,0.0,12.5680255889893,0.0750084295868874,0.144506186246872,0.85549384355545,0.0,1.49008738994598,-0.0728776827454567,57.7030067443848,341.608673095703
-InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.881034791469574,-0.0331631451845169,0.638248443603516,-35.453498840332,218.813369750977,16.3884353637695,0.0311977006494999,247.228546142578,-11.3694591522217,10.6956377029419,40.785343170166,-12.154670715332,254.266860961914,-3.89783883094788,22.0650959014893,302.048828125,101.146827697754,30.4042739868164,75.0166931152344,19.6777267456055,0.528392553329468,3.66682982444763,1.0,0.118965223431587,13.859227180481,0.283343851566315,0.139434203505516,0.860565781593323,1.0,4.12444019317627,-0.103412970900536,47.8028106689453,295.031341552734
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.851545929908752,-0.0474839918315411,0.423410922288895,-34.4661064147949,145.799850463867,22.6708889007568,0.0350179225206375,212.670913696289,-16.3509216308594,12.0582799911499,51.1195602416992,-11.8682651519775,180.265960693359,-5.63037395477295,28.409200668335,293.226409912109,95.9032592773438,19.3635158538818,50.2055892944336,14.0764837265015,0.577921748161316,4.15222024917603,1.0,0.148454070091248,29.5431060791016,0.233971536159515,0.191195875406265,0.808804094791412,0.0,8.52802562713623,-0.100091509521008,65.837532043457,278.508453369141
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.96794718503952,-0.0150272352620959,0.624789416790009,-20.2901611328125,235.927597045898,11.2918853759766,0.0293519496917725,317.804473876953,-5.67445516586304,11.0836305618286,12.1035175323486,-7.66179609298706,256.217742919922,-2.14273905754089,16.7580852508545,365.507873535156,131.298477172852,26.8842735290527,89.0889511108398,21.5937252044678,0.560956358909607,4.18530511856079,1.0,0.0320528410375118,6.7895450592041,0.0829982757568359,0.079191081225872,0.920808911323547,0.0,1.69104051589966,-0.0537329129874706,29.9034538269043,347.707946777344
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.700686275959015,-0.0780209228396416,0.743539214134216,-161.070129394531,280.910491943359,52.016357421875,0.0565354600548744,102.438690185547,-29.4764499664307,21.3592014312744,113.081275939941,-60.8525924682617,441.980621337891,-11.1362571716309,50.8356513977051,264.720581054688,90.7178802490234,22.7851371765137,106.12850189209,11.7548627853394,0.297381103038788,8.06954574584961,2.0,0.299313724040985,2.8794858455658,0.187592387199402,0.364428013563156,0.635571956634521,2.0,4.78901672363281,-0.426334917545319,137.681579589844,240.120269775391
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.888746201992035,-0.0401992872357368,0.72065681219101,-133.100799560547,329.336547851562,60.110538482666,0.0355786420404911,193.92626953125,-18.3708724975586,16.2592601776123,50.842414855957,-60.8263969421387,462.437347412109,-8.39539623260498,34.6301345825195,406.152557373047,148.733871459961,32.5974807739258,150.505142211914,20.5645198822021,0.389753848314285,7.43040084838867,2.0,0.111253775656223,12.9534044265747,0.207315981388092,0.287824511528015,0.712175488471985,1.0,3.43051815032959,-0.291252225637436,131.53434753418,325.460632324219
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.891143321990967,-0.0720269307494164,0.125788867473602,-77.3526382446289,43.2450180053711,75.8095703125,0.0359877794981003,-97.2313766479492,-24.7621746063232,12.3722562789917,37.4238967895508,-26.5931034088135,120.597663879395,-8.51300048828125,37.1344337463379,306.366607666016,42.3823432922363,12.0603790283203,14.8672275543213,4.53962087631226,0.332887500524521,4.25346422195435,0.0,0.108856685459614,25.6122627258301,0.755373358726501,0.641410768032074,0.358589202165604,0.0,28.2690124511719,-0.224999353289604,220.510940551758,123.279563903809
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.814571857452393,-0.0506216324865818,0.601053357124329,-201.848098754883,282.943725585938,92.2663726806641,0.0502006597816944,78.7461318969727,-23.8299522399902,23.6317806243896,87.2896270751953,-95.0192718505859,484.791839599609,-11.2178649902344,47.4617347717285,383.456817626953,129.335830688477,29.3919296264648,133.194763183594,12.8480701446533,0.349955379962921,11.1245765686035,0.0,0.185428112745285,12.2286891937256,0.211476296186447,0.416360348463058,0.583639621734619,1.0,8.08876132965088,-0.428783059120178,196.000152587891,274.746276855469
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.854649543762207,-0.0466240383684635,0.352627694606781,-30.1997909545898,116.142311096191,22.3863220214844,0.033381711691618,193.425109863281,-15.3562068939209,10.9946813583374,47.8729705810547,-9.94667625427246,146.342102050781,-5.05775737762451,26.350887298584,281.489440917969,86.0932846069336,18.0299301147461,38.2529106140137,11.8900699615479,0.673323392868042,3.62123489379883,1.0,0.145350441336632,32.2339935302734,0.298523545265198,0.206364348530769,0.793635666370392,0.0,9.42571640014648,-0.0916916728019714,67.9686584472656,261.393768310547
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,1.0,-0.030824301764369,0.314384460449219,-36.238353729248,122.20352935791,34.5576171875,0.0226259380578995,210.899337768555,-11.9816293716431,8.79486656188965,0.0,-14.0861110687256,158.441879272461,-4.65734672546387,20.776496887207,388.707275390625,116.535720825195,22.2783088684082,47.5013999938965,15.501690864563,0.351452738046646,3.41862845420837,0.0,0.0,28.0181484222412,0.111906878650188,0.228717014193535,0.771282970905304,0.0,2.69593858718872,-0.0932278782129288,88.9039611816406,299.803314208984
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.873756766319275,-0.0404763258993626,0.374983608722687,-54.7250442504883,140.168151855469,39.2340927124023,0.0204461365938187,163.87678527832,-15.1299734115601,7.64272689819336,47.1894798278809,-20.4561176300049,194.893203735352,-5.6555552482605,22.7727012634277,326.608612060547,100.490921020508,22.4571018218994,52.394588470459,16.2628974914551,0.574389457702637,2.85683679580688,1.0,0.126243233680725,27.1051387786865,0.248535916209221,0.280795037746429,0.719204962253571,0.0,0.977014899253845,-0.146402686834335,104.960655212402,268.837432861328
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.903722822666168,-0.0307366326451302,0.636335551738739,-47.8887939453125,251.29475402832,24.962646484375,0.0266297813504934,268.486938476562,-12.1381778717041,10.5163450241089,38.0207405090332,-18.9117240905762,299.183563232422,-4.79347801208496,22.6545238494873,356.888427734375,130.990600585938,30.4110660552979,99.2386016845703,23.7089328765869,0.400769293308258,4.153000831604,2.0,0.0962771773338318,0.708217799663544,0.171093374490738,0.160064935684204,0.839935064315796,0.0,0.387407213449478,-0.121265344321728,63.211109161377,331.698059082031
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.959391117095947,-0.018158258870244,0.814607203006744,-79.5607452392578,434.836761474609,44.0713119506836,0.0363665521144867,368.676147460938,-9.69286632537842,19.4124393463135,21.6769886016846,-42.4694709777832,514.397521972656,-5.17404508590698,29.1053066253662,512.122314453125,240.870376586914,41.0762405395508,232.11555480957,24.4837608337402,0.313850402832031,10.3623466491699,1.0,0.0406088754534721,6.80333185195923,0.128780692815781,0.15466782450676,0.845332145690918,1.0,2.93151044845581,-0.149046182632446,82.5615768432617,451.237731933594
-InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,,,,,,,,,,,,,,,,,,118.308479309082,,70.4315185546875,,,12.0,,,,,,2.0,,,,
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.800474405288696,-0.0646244361996651,1.06145346164703,-140.140823364258,508.448516845703,49.577766418457,0.0463637374341488,272.011352539062,-30.9558563232422,22.2087688446045,95.5750732421875,-67.1290817260742,648.58935546875,-14.8282146453857,53.1646270751953,383.436553955078,179.874374389648,28.8095169067383,243.552749633789,19.82448387146,0.257154077291489,10.638258934021,1.0,0.199525579810143,5.12641954421997,0.112550802528858,0.21607019007206,0.783929824829102,0.0,1.61050474643707,-0.292562454938889,103.500129699707,375.511505126953
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.885629236698151,-0.0379304252564907,0.677620053291321,-109.918563842773,366.841949462891,67.5703659057617,0.0340625010430813,291.740081787109,-20.5343265533447,18.4403553009033,61.916690826416,-59.5064163208008,476.760498046875,-11.1166315078735,38.974681854248,479.451507568359,225.509170532227,30.4042739868164,198.596557617188,19.6777267456055,0.435015439987183,9.98302268981934,1.0,0.114370755851269,16.2912006378174,0.239683777093887,0.23055300116539,0.769447028636932,1.0,5.86433935165405,-0.203038454055786,124.814064025879,416.554138183594
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.838490664958954,-0.0519955158233643,0.945751786231995,-266.657196044922,505.754119873047,98.7254638671875,0.028183825314045,165.534133911133,-27.8053359985352,15.0716981887817,86.3693923950195,-142.598693847656,772.411315917969,-14.8692951202393,42.8770332336426,448.394714355469,187.247177124023,33.6631011962891,270.459136962891,21.0528984069824,0.216043516993523,8.0598030090332,4.0,0.161509335041046,1.13824474811554,0.203545659780502,0.345226943492889,0.654773056507111,0.0,0.0768148377537727,-0.498644530773163,184.614974975586,350.149108886719
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.867741286754608,-0.0384372808039188,0.287373065948486,-53.0719566345215,87.6658401489258,35.093204498291,0.0319973342120647,74.9847412109375,-11.7256517410278,9.76108551025391,40.3467559814453,-16.1900959014893,140.73779296875,-3.57701969146729,21.4867382049561,264.712585449219,57.9680023193359,17.5445518493652,26.7432842254639,8.85544872283936,0.446474432945251,2.97771048545837,0.0,0.132258698344231,18.0137939453125,0.272993803024292,0.377098113298416,0.622901916503906,0.0,2.11198043823242,-0.173972561955452,115.037300109863,190.022048950195
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.942612588405609,-0.068123996257782,0.304726719856262,-128.076919555664,112.289535522461,72.3526611328125,0.0414041429758072,-24.2027645111084,-25.1031875610352,15.2571201324463,21.1468448638916,-47.1953964233398,240.366455078125,-9.25033855438232,40.3603057861328,347.345733642578,63.4341239929199,19.3539657592773,41.3778610229492,5.64603519439697,0.463573008775711,5.62213563919067,1.0,0.057387437671423,9.8031063079834,0.190252125263214,0.532840251922607,0.467159777879715,1.0,5.63553857803345,-0.347569853067398,196.347671508789,172.144912719727
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.886183738708496,-0.0860462486743927,0.302357763051987,-176.966278076172,112.272499084473,84.3603744506836,0.0209974087774754,-83.0535583496094,-31.9509792327881,7.79682779312134,42.2626342773438,-65.7117080688477,289.23876953125,-11.8641452789307,39.7478065490723,329.060699462891,53.5206527709961,23.7667579650879,41.6894035339355,9.19324207305908,0.377435147762299,2.89514422416687,1.0,0.113816261291504,15.9514036178589,0.204858437180519,0.611834526062012,0.388165444135666,0.0,1.12099874019623,-0.476582676172256,227.188446044922,144.134902954102
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.949284672737122,-0.0801188498735428,0.341156601905823,-187.849014282227,119.666549682617,75.1587982177734,0.0328697487711906,-77.7722396850586,-28.103063583374,11.5296297073364,17.7892684936523,-65.8912734985352,307.515563964844,-9.85763359069824,39.6326942443848,332.977935791016,47.8788452148438,20.4019641876221,41.9751014709473,7.31803512573242,0.342803776264191,4.04421615600586,1.0,0.0507153123617172,6.09822797775269,0.166753813624382,0.610860168933868,0.389139801263809,1.0,1.02785968780518,-0.535537540912628,214.269729614258,136.497482299805
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.725442826747894,-0.133084833621979,0.339389145374298,-139.514190673828,85.7502975463867,39.5367546081543,0.0485827066004276,-60.3025436401367,-33.6253051757812,12.2749404907227,69.3698043823242,-35.2497520446777,225.26448059082,-8.49579334259033,45.9002456665039,183.290893554688,24.3006706237793,7.99337911605835,21.6657295227051,6.88862085342407,0.433564394712448,3.10139489173889,1.0,0.274557173252106,14.4711780548096,0.461804836988449,0.619335055351257,0.380664974451065,1.0,0.0,-0.552179992198944,156.48161315918,96.1790771484375
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.728080868721008,-0.0648832470178604,0.806485891342163,-106.297149658203,301.940765380859,36.4970893859863,0.0510351806879044,179.422668457031,-24.2916793823242,19.1070938110352,101.80396270752,-39.7966575622559,408.237915039062,-9.09457683563232,43.3987731933594,272.586669921875,103.671257019043,19.6339302062988,113.043792724609,13.8060703277588,0.358029544353485,7.15351724624634,3.0,0.271919101476669,11.1547250747681,0.261761009693146,0.260380387306213,0.739619612693787,1.0,1.22657263278961,-0.283920437097549,97.4839782714844,276.906646728516
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.947524130344391,-0.0185508225113153,0.706213414669037,-24.2559623718262,301.238800048828,13.5588998794556,0.0354913845658302,362.98095703125,-7.91294527053833,15.1390247344971,22.3838481903076,-10.3465003967285,325.494781494141,-3.37530589103699,23.0519695281982,404.171112060547,168.390228271484,30.9426536560059,128.494903564453,22.2973461151123,0.432430922985077,6.45762586593628,1.0,0.0524758845567703,9.67946815490723,0.154916271567345,0.0745202824473381,0.925479710102081,1.0,3.64639759063721,-0.0568648017942905,31.786994934082,394.767944335938
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.330876797437668,-0.145964831113815,0.430896997451782,-331.011138916016,163.682723999023,96.5527954101562,0.0538715235888958,-128.487991333008,-55.4469413757324,20.4639110565186,254.176544189453,-125.73957824707,494.69384765625,-21.0623569488525,75.9108505249023,125.688545227051,47.7446899414062,16.5737934112549,62.1773529052734,8.06620693206787,0.228176265954971,7.77352523803711,1.0,0.66912317276001,10.3711290359497,0.153453320264816,0.66912317276001,0.330876797437668,0.0,4.47843503952026,-0.871391296386719,254.176544189453,125.688545227051
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.858013927936554,-0.0441914238035679,0.439823359251022,-31.9175701141357,166.643051147461,23.0756797790527,0.0422553792595863,257.078338623047,-16.7435245513916,16.0099849700928,53.796573638916,-12.0931301116943,198.560607910156,-6.34389162063599,32.7535095214844,325.089721679688,120.479141235352,19.3635158538818,63.1387672424316,14.0764837265015,0.577871263027191,6.06596326828003,1.0,0.141986072063446,31.087495803833,0.228377759456635,0.160744711756706,0.839255273342133,0.0,14.1345157623291,-0.0842404961585999,60.9039688110352,317.982330322266
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.775376260280609,-0.0526241548359394,0.997404396533966,-183.823028564453,454.815704345703,59.8512229919434,0.0419087782502174,193.493560791016,-23.9965782165527,19.1103744506836,102.428276062012,-83.8231735229492,638.638732910156,-10.9424228668213,43.1069526672363,353.571044921875,148.08415222168,34.6278953552246,207.395660400391,21.5501041412354,0.240300014615059,8.71431732177734,2.0,0.224623754620552,1.47134637832642,0.202323764562607,0.287835687398911,0.712164282798767,1.0,0.909881770610809,-0.403121292591095,131.252883911133,324.746429443359
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.818210124969482,-0.0404007509350777,0.366434782743454,-46.8772735595703,117.920791625977,29.4576206207275,0.0388669446110725,138.728622436523,-13.0011920928955,12.5076036453247,58.5010185241699,-15.0853729248047,164.798065185547,-4.18385744094849,25.5087947845459,263.304656982422,74.1012802124023,14.9431371688843,37.947582244873,9.83886337280273,0.520833790302277,4.02501821517944,0.0,0.181789889931679,15.8710479736328,0.483215779066086,0.284452795982361,0.715547204017639,1.0,13.5438785552979,-0.145669505000114,91.5385360717773,230.267150878906
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.891983449459076,-0.0431289561092854,0.573957204818726,-89.3861846923828,213.52018737793,40.8395385742188,0.0400544926524162,152.455017089844,-16.0445804595947,14.9008359909058,40.1836776733398,-33.2529220581055,302.906372070312,-5.96881055831909,30.9454174041748,331.830444335938,97.5549545288086,22.3519306182861,79.4325180053711,14.7640695571899,0.428198307752609,5.54332113265991,0.0,0.108016543090343,8.88986492156982,0.0925065875053406,0.29509511590004,0.704904913902283,0.0,0.541112542152405,-0.240276336669922,109.779541015625,262.234558105469
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.799671769142151,-0.0622591376304626,0.195454880595207,-33.7941017150879,56.6835784912109,31.4138317108154,0.0354246012866497,73.3677368164062,-18.0556793212891,10.2734346389771,58.0968856811523,-9.80057621002197,90.4776763916016,-5.23630046844482,28.3291149139404,231.91162109375,52.6911010742188,6.98917198181152,16.4387187957764,5.33082818984985,0.971684873104095,2.97938346862793,1.0,0.200328215956688,56.4518661499023,0.373753756284714,0.373507589101791,0.626492381095886,0.0,11.0958242416382,-0.11652796715498,108.320381164551,181.688125610352
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.963524699211121,-0.0229110568761826,0.444330811500549,-54.1474227905273,156.786911010742,31.9622459411621,0.0379826612770557,171.700119018555,-8.08441352844238,13.4025917053223,12.8707122802734,-19.106502532959,210.934341430664,-2.85267233848572,21.4870052337646,339.990051269531,92.5484771728516,24.2747230529785,55.3239517211914,12.6852769851685,0.481080412864685,4.72924900054932,1.0,0.0364753268659115,6.1918478012085,0.213993474841118,0.256702750921249,0.743297278881073,1.0,4.69610214233398,-0.153452649712563,90.5803298950195,262.280456542969
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.827710688114166,-0.0595669709146023,0.588202595710754,-40.0142402648926,192.236022949219,18.4023818969727,0.050248708575964,214.20442199707,-19.4676418304443,16.4222526550293,56.3074951171875,-13.0774307250977,232.250274658203,-6.36240291595459,35.889892578125,270.511901855469,88.4085388183594,13.1831369400024,62.8264617919922,11.0948629379272,0.538345456123352,5.36711072921753,2.0,0.172289326786995,9.82747077941895,0.166586115956306,0.172289326786995,0.827710688114166,1.0,3.83263516426086,-0.122435331344604,56.3074951171875,270.511901855469
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.979652881622314,-0.0171237401664257,0.416214346885681,-50.0090293884277,136.760772705078,28.9088459014893,0.0363763459026814,152.621612548828,-5.62656211853027,11.9526319503784,6.68570184707642,-16.4320945739746,186.769805908203,-1.84879016876221,17.579195022583,321.896850585938,79.0576477050781,22.5147228240967,44.9372024536133,14.0052766799927,0.493833303451538,3.92742609977722,1.0,0.0203470997512341,3.30162215232849,0.11196544021368,0.267757564783096,0.732242405414581,0.0,1.45146632194519,-0.152196243405342,87.98046875,240.602081298828
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,,,,,,,,,,,16.6963443756104,,10.6616563796997,,,0.0,,,,,,0.0,,,,
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,1.0,-0.0162556432187557,0.340566366910934,-58.4701499938965,125.696731567383,43.248104095459,0.0345626920461655,134.726089477539,-5.99965620040894,12.7564487457275,0.0,-21.5802459716797,184.166870117188,-2.21436166763306,18.7561054229736,369.081451416016,92.9730072021484,27.7879295349121,46.3923301696777,10.9320697784424,0.122065909206867,4.70816850662231,0.0,0.0,1.58158898353577,0.124977208673954,0.317484617233276,0.682515382766724,0.0,2.84492969512939,-0.158420726656914,117.177673339844,251.903762817383
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.921012401580811,-0.0290404390543699,0.461450189352036,-20.2914867401123,129.735397338867,10.690845489502,0.0339817330241203,205.095504760742,-8.16463565826416,9.55386638641357,22.2071323394775,-5.70489263534546,150.026885986328,-2.2954638004303,17.7185020446777,258.939971923828,68.3528518676758,18.5683097839355,36.4747314453125,13.5516910552979,0.617441117763519,2.68604207038879,1.0,0.0789875909686089,13.711597442627,0.221564680337906,0.135252341628075,0.864747643470764,1.0,3.69570422172546,-0.0721739083528519,38.025806427002,243.121307373047
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.858428001403809,-0.0451480858027935,0.461458057165146,-62.3019638061523,152.669357299805,31.7219944000244,0.034613836556673,139.075576782227,-14.9368486404419,11.4516839981079,46.8378562927246,-20.6120586395264,214.971313476562,-4.941725730896,26.3885326385498,284.003387451172,77.7339324951172,21.5499305725098,50.5093193054199,10.9320697784424,0.554238498210907,3.78868937492371,0.0,0.141572013497353,18.9093322753906,0.335192173719406,0.289815247058868,0.710184752941132,1.0,4.2637038230896,-0.188313782215118,95.8828277587891,234.958404541016
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,1.0,-0.0714713260531425,0.214827984571457,-54.4679069519043,70.3260879516602,46.773323059082,0.025795491412282,41.599235534668,-23.3968544006348,8.44441223144531,0.0,-17.8306140899658,124.793998718262,-7.65919399261475,31.8412666320801,327.360015869141,60.3912506103516,13.64075756073,23.0219497680664,7.39924192428589,0.449470728635788,2.76436305046082,0.0,0.0,30.8166656494141,0.199925646185875,0.436462551355362,0.563537418842316,0.0,2.89848756790161,-0.166385337710381,142.880386352539,184.479629516602
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.909618258476257,-0.0292526204138994,0.337673962116241,-28.6193695068359,101.343933105469,19.8353404998779,0.0376708172261715,167.942474365234,-8.7794017791748,11.3059015274048,27.1256885528564,-8.58934783935547,129.963302612305,-2.63490581512451,20.0853042602539,272.997924804688,70.2388381958008,16.3275508880615,30.4157066345215,8.97244930267334,0.60963761806488,3.3931679725647,1.0,0.0903817266225815,16.5368404388428,0.192768275737762,0.220211163163185,0.779788851737976,0.0,5.68021965026855,-0.0953586027026176,66.0905685424805,234.03303527832
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.534457206726074,-0.10272741317749,0.584438800811768,-98.0886001586914,175.676422119141,32.3734817504883,0.0777387619018555,85.1902618408203,-30.8788242340088,23.3674869537354,139.937469482422,-29.4844455718994,273.765014648438,-9.28186321258545,54.2463111877441,160.652435302734,57.9808158874512,12.6447582244873,52.8065605163574,6.559241771698,0.420636683702469,7.02403116226196,2.0,0.465542823076248,15.7646999359131,0.23176221549511,0.358294874429703,0.64170515537262,2.0,9.44916248321533,-0.326320350170135,107.699829101562,192.890090942383
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.85051828622818,-0.0466933511197567,0.316945821046829,-30.713752746582,94.9835433959961,21.9448986053467,0.0221160352230072,153.230163574219,-13.9932422637939,6.62781810760498,44.7972526550293,-9.2044153213501,125.697296142578,-4.19354867935181,20.6210613250732,254.886581420898,67.8655014038086,16.2699298858643,28.465030670166,11.8900699615479,0.714009404182434,1.98624992370605,1.0,0.14948171377182,31.9856624603271,0.308901399374008,0.244346961379051,0.755653023719788,0.0,1.04916942119598,-0.102487184107304,73.2268371582031,226.457000732422
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.847339808940887,-0.0515913516283035,0.526968777179718,-91.0007858276367,187.741592407227,41.4374885559082,0.0393646880984306,123.646644592285,-18.3802967071533,14.024341583252,54.3877983093262,-32.420581817627,278.742401123047,-6.54829406738281,32.4046401977539,301.879241943359,85.4887161254883,25.0767230987549,66.8861465454102,14.9632768630981,0.380082637071609,4.99641036987305,2.0,0.152660205960274,18.1307392120361,0.191340863704681,0.326469153165817,0.673530876636505,0.0,2.79809665679932,-0.255428582429886,116.310195922852,239.956848144531
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.791459918022156,-0.156022787094116,0.258152097463608,-329.519195556641,75.6496276855469,69.8404388427734,0.0304925888776779,-183.613983154297,-45.721363067627,8.93563556671143,61.1111755371094,-96.5632400512695,405.168823242188,-13.3983192443848,54.6570014953613,231.931671142578,16.0336742401123,10.7575855255127,22.1685829162598,9.40441417694092,0.272291779518127,2.61852407455444,1.0,0.208540067076683,7.50641441345215,0.306040614843369,0.813288629055023,0.186711385846138,1.0,0.0,-1.12447440624237,238.328414916992,54.7144355773926
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,1.0,-0.0799137726426125,0.168642103672028,-220.31640625,69.7612457275391,129.965789794922,0.0154746435582638,-214.698791503906,-33.0574913024902,6.40131092071533,0.0,-91.137077331543,290.077667236328,-13.6747102737427,39.4588012695312,413.664489746094,41.1525230407715,30.2807579040527,28.8577518463135,11.7192420959473,0.162995100021362,2.64799499511719,0.0,0.0,10.7345304489136,0.217010170221329,0.759508371353149,0.240491628646851,0.0,0.0,-0.532596826553345,314.181640625,99.4828491210938
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.797101676464081,-0.0697685033082962,0.541237473487854,-129.045639038086,203.063125610352,54.6952209472656,0.0321967490017414,83.6175079345703,-26.1759586334229,12.0796747207642,76.1240081787109,-48.4157333374023,332.108764648438,-9.82077598571777,38.2556343078613,299.059051513672,86.0670928955078,25.8719291687012,76.1858444213867,12.8480701446533,0.33776119351387,4.53208875656128,2.0,0.202898308634758,14.3227729797363,0.191861912608147,0.388564378023148,0.61143559217453,0.0,0.681819260120392,-0.343953818082809,145.782760620117,229.400268554688
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.941538572311401,-0.0549704730510712,0.324312835931778,-99.6926574707031,106.527954101562,52.1590957641602,0.0418664589524269,10.8874187469482,-18.0563087463379,13.7519960403442,19.2029857635498,-32.7463302612305,206.220611572266,-5.93100738525391,31.8083038330078,309.269866943359,55.7353172302246,17.8407573699951,34.9915428161621,6.31924200057983,0.479131400585175,4.51715707778931,1.0,0.0584614053368568,9.2007532119751,0.197765305638313,0.483427226543427,0.516572773456573,1.0,5.91496467590332,-0.303503483533859,158.792709350586,169.680130004883
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.819810569286346,-0.110618233680725,0.201936930418015,-242.781997680664,73.9316711425781,102.749382019043,0.0346585400402546,-195.186538696289,-40.4987373352051,12.6889314651489,65.9696350097656,-88.8855743408203,316.713684082031,-14.8271017074585,53.1876678466797,300.143035888672,31.2891139984131,21.4155864715576,27.0673217773438,3.86641407012939,0.413545697927475,4.64557886123657,0.0,0.180189430713654,11.847975730896,0.251303434371948,0.766566216945648,0.233433783054352,1.0,9.37861728668213,-0.663134634494781,280.649627685547,85.4630661010742
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.928321480751038,-0.0214102696627378,0.554576754570007,-12.3163614273071,159.511489868164,5.92992925643921,0.0383988469839096,246.394027709961,-6.15818071365356,11.0445613861084,20.6167011260986,-3.54252362251282,171.827850341797,-1.77126181125641,17.2027416229248,267.0107421875,76.7996139526367,20.7615165710449,45.8798789978027,17.078483581543,0.5,3.17671895027161,2.0,0.0716784968972206,5.1099967956543,0.0734926536679268,0.0716784968972206,0.928321480751038,0.0,1.5851628780365,-0.0428205393254757,20.6167011260986,267.0107421875
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,1.0,-0.104213997721672,0.136264145374298,-311.898559570312,56.0298118591309,143.326095581055,0.0145454844459891,-285.950958251953,-42.8512649536133,5.98088979721069,0.0,-128.248107910156,367.928375244141,-17.6198101043701,48.8321533203125,411.185302734375,25.7472648620605,23.1747932434082,23.0386371612549,4.86520719528198,0.142810046672821,2.45925402641296,0.0,0.0,8.4466028213501,0.198917925357819,0.847715437412262,0.152284562587738,0.0,1.23862862586975,-0.758535265922546,348.568145751953,62.6171760559082
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.92070335149765,-0.0366787649691105,0.606706619262695,-165.391723632812,307.667144775391,89.9090423583984,0.0362871438264847,152.5166015625,-18.6001777648926,18.4015827178955,40.212158203125,-83.8718414306641,473.058868408203,-9.43234062194824,37.0017623901367,466.898101806641,167.251770019531,37.6771011352539,156.021179199219,19.682897567749,0.276937991380692,9.33163166046143,1.0,0.0792966708540916,11.1362743377686,0.0669617801904678,0.34962186217308,0.650378167629242,0.0,1.20580399036407,-0.326145499944687,177.296829223633,329.813415527344
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.870957314968109,-0.0813881605863571,0.4108647108078,-196.551803588867,156.550811767578,80.8144607543945,0.0265796612948179,-43.1644668579102,-31.0111389160156,10.1275854110718,49.1688385009766,-74.8916702270508,353.102600097656,-11.8161010742188,41.1387252807617,331.858795166016,64.3675994873047,24.0447578430176,59.6501846313477,10.2732419967651,0.339994519948959,3.85889005661011,2.0,0.129042699933052,3.76655411720276,0.318322151899338,0.556642174720764,0.443357825279236,0.0,0.240259259939194,-0.515846610069275,212.096054077148,168.931579589844
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.9130859375,-0.0505301393568516,0.988572955131531,-212.503952026367,495.925750732422,75.4894256591797,0.0306766927242279,200.698654174805,-25.3488616943359,15.3892164230347,43.6011428833008,-106.604354858398,708.4296875,-12.7164649963379,40.7380752563477,458.057098388672,176.171569824219,42.8598594665527,248.785247802734,27.1381397247314,0.260415077209473,7.72012710571289,3.0,0.0869140326976776,3.54500365257263,0.162676706910133,0.299964755773544,0.700035214424133,0.0,0.0,-0.423603028059006,150.479797363281,351.178436279297
-InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,36.143482208252,,30.5745182037354,,,4.0,,,,,,0.0,,,,
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.861321628093719,-0.0460742302238941,0.148891821503639,-178.176071166992,66.5251388549805,145.359420776367,0.0297256279736757,-203.864318847656,-20.5860500335693,13.2814655303955,61.9617462158203,-79.6093978881836,244.701217651367,-9.19788551330566,33.8675155639648,384.840087890625,54.2724685668945,29.4123783111572,29.7235527038574,14.0496206283569,0.653269469738007,5.93418312072754,0.0,0.138678357005119,15.1439599990845,0.396946519613266,0.728137254714966,0.271862715482712,1.0,15.3935661315918,-0.398780971765518,325.333068847656,121.468765258789
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.0,-0.104612328112125,0.134053036570549,-49.8094863891602,31.9136066436768,34.5434494018555,0.0204432867467403,-52.1323738098145,-24.9047431945801,4.86687231063843,0.0,-11.8579959869385,81.7230911254883,-5.92899799346924,29.7716159820557,238.067016601562,22.1324520111084,10.5471715927124,7.59757661819458,5.21282815933228,0.5,1.15864169597626,0.0,0.0,36.3754539489746,0.198054999113083,0.609490990638733,0.390509039163589,0.0,0.298971027135849,-0.209224656224251,145.099685668945,92.9673156738281
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.841832160949707,-0.0546375662088394,0.581752717494965,-95.783332824707,211.799102783203,41.2762107849121,0.0398942790925503,137.322341918945,-19.8919353485107,14.5243368148804,57.5842628479004,-34.8719062805176,307.582427978516,-7.24207019805908,34.4162712097168,306.486419677734,91.2712478637695,24.111930847168,77.1098403930664,13.8060703277588,0.40962690114975,5.2878851890564,1.0,0.158167809247971,4.25798368453979,0.177199512720108,0.311407029628754,0.688592970371246,0.0,2.66931629180908,-0.263089954853058,113.374168395996,250.696502685547
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.921980917453766,-0.0355667658150196,0.506363570690155,-128.556243896484,222.356521606445,70.6429443359375,0.041331872344017,117.379531860352,-15.6182279586792,18.1498260498047,34.2600746154785,-56.4521598815918,350.912750244141,-6.85834217071533,33.7680549621582,404.864135742188,122.187141418457,31.4899291992188,97.6421356201172,15.3100700378418,0.311061859130859,7.97002792358398,1.0,0.0780190974473953,10.6570024490356,0.106447644531727,0.366348147392273,0.633651852607727,0.0,4.00941467285156,-0.292755961418152,160.872344970703,278.251861572266
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.82116961479187,-0.0370828434824944,0.526481151580811,-21.524959564209,158.184112548828,10.8126564025879,0.0438343957066536,228.480285644531,-11.1417407989502,13.1702814102173,53.7305526733398,-6.46729040145874,179.709075927734,-3.34759616851807,24.3120212554932,246.724853515625,79.4607925415039,17.603515625,47.527271270752,13.118483543396,0.661579966545105,3.95708203315735,1.0,0.178830370306969,17.6917419433594,0.350636571645737,0.119776703417301,0.880223274230957,1.0,9.46329498291016,-0.0716411173343658,35.9875564575195,264.467834472656
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.76684433221817,-0.0610468797385693,0.375895231962204,-78.7003021240234,111.427185058594,36.3730850219727,0.0494777783751488,51.0251274108887,-18.0962181091309,14.6667718887329,69.1146774291992,-23.3292465209961,190.127487182617,-5.36428880691528,32.7629890441895,227.316802978516,51.4985389709473,16.2177581787109,33.0305252075195,7.10224199295044,0.471541583538055,4.34769296646118,1.0,0.233155652880669,10.1521615982056,0.193486675620079,0.413934379816055,0.586065649986267,1.0,5.8083963394165,-0.265492379665375,122.703178405762,173.728302001953
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.637911558151245,-0.0955474674701691,0.701708555221558,-122.597145080566,242.166580200195,40.0298156738281,0.0515910163521767,113.126922607422,-32.9743766784668,17.8045711517334,124.960319519043,-42.3094902038574,364.763732910156,-11.3797845840454,50.7789497375488,220.149597167969,79.0710372924805,16.5403442382812,83.5740814208984,11.6196556091309,0.372160762548447,6.14453363418579,3.0,0.362088471651077,17.434886932373,0.270037800073624,0.336100161075592,0.663899838924408,1.0,1.47766447067261,-0.355240881443024,115.991493225098,229.118408203125
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.728670597076416,-0.135220006108284,0.458953648805618,-299.567047119141,163.611480712891,82.1931381225586,0.0551005452871323,-104.63899230957,-48.2043151855469,19.6426849365234,96.7256774902344,-106.792068481445,463.178527832031,-17.1842632293701,67.8470001220703,259.762359619141,44.8905868530273,15.7785863876343,58.3255386352539,7.5414137840271,0.228948265314102,7.00238275527954,1.0,0.271329373121262,4.76061677932739,0.153675153851509,0.646763682365417,0.353236317634583,1.0,4.50907325744629,-0.840328514575958,230.563507080078,125.924522399902
-InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,,,,,,,60.6614799499512,,23.1405181884766,,,5.0,,,,,,1.0,,,,
-InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.842706680297852,-0.0772941410541534,0.536534905433655,-310.929260253906,253.29052734375,122.816055297852,0.037034060806036,-48.2266387939453,-36.4894676208496,17.4832553863525,74.2559432983398,-146.785278320312,564.219787597656,-17.2261600494385,53.9727210998535,397.829864501953,100.048950195312,35.5119285583496,119.574859619141,11.7720699310303,0.301302284002304,8.25359630584717,0.0,0.157293319702148,4.30753517150879,0.18223349750042,0.551078259944916,0.448921740055084,2.0,5.27707386016846,-0.658628702163696,260.156219482422,211.929580688477
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.933490037918091,-0.0299931261688471,0.488557666540146,-74.752555847168,250.197479248047,60.3314361572266,0.0206637121737003,276.497589111328,-15.3599166870117,10.5821876525879,34.0607223510742,-38.2818717956543,324.950042724609,-7.86603689193726,25.9421043395996,478.053833007812,201.929870605469,28.6442737579346,128.129776000977,20.6357269287109,0.47148671746254,5.41929197311401,1.0,0.0665099695324898,16.0591793060303,0.209037065505981,0.230043217539787,0.769956767559052,0.0,0.552210450172424,-0.145968422293663,117.808479309082,394.306060791016
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.755703628063202,-0.0850938335061073,0.828211188316345,-220.481338500977,329.091918945312,63.3429832458496,0.0252846106886864,78.5276641845703,-33.8122596740723,10.0469074249268,97.0718154907227,-87.6088485717773,549.5732421875,-13.4353923797607,43.8591690063477,300.280853271484,94.5461654663086,25.0427227020264,130.765548706055,18.1932773590088,0.226982742547989,3.99216556549072,4.0,0.244296371936798,3.51653051376343,0.213865876197815,0.401186436414719,0.598813593387604,0.0,0.59859561920166,-0.554875671863556,159.412506103516,237.940170288086
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,,,,,,,,,,,,40.2346878051758,,18.0953121185303,,,3.0,,,,,,3.0,,,,
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.983165085315704,-0.0575435645878315,0.44499796628952,-266.358215332031,215.296112060547,129.445510864258,0.0296349450945854,-51.2910232543945,-27.8403663635254,14.3377933502197,8.1449556350708,-128.867752075195,481.654327392578,-13.4695510864258,42.1781578063965,475.668762207031,104.630210876465,32.1403427124023,104.163215637207,12.3376560211182,0.308893978595734,6.93682098388672,0.0,0.0168348997831345,2.51592779159546,0.157588109374046,0.553007006645203,0.446992993354797,0.0,0.713654458522797,-0.550538778305054,267.552368164062,216.261352539062
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.8649662733078,-0.0487569645047188,0.543022930622101,-49.7386512756348,178.689086914062,23.5778865814209,0.0359832979738712,185.760696411133,-16.0441436767578,11.8407936096191,44.4346961975098,-16.3671798706055,228.427734375,-5.27954387664795,27.884937286377,284.62890625,84.7049713134766,19.3635158538818,58.8000755310059,13.118483543396,0.559560000896454,3.89637446403503,1.0,0.135033756494522,18.5012702941895,0.303332686424255,0.217743486166,0.782256543636322,1.0,3.44911479949951,-0.151152089238167,71.6514587402344,257.412139892578
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.951013088226318,-0.108735889196396,0.0804954245686531,-260.595764160156,29.4733657836914,120.443374633789,0.0171232614666224,-291.742065429688,-39.8135986328125,6.26967477798462,17.9365310668945,-95.4170227050781,290.069122314453,-14.577733039856,46.0832748413086,348.213043212891,13.6221389770508,20.7999992370605,10.7916603088379,3.42000007629395,0.260772943496704,2.29563879966736,1.0,0.0489868931472301,4.67736196517944,0.23927104473114,0.898391902446747,0.101608075201511,0.0,2.56594038009644,-0.711719393730164,328.945831298828,37.2037544250488
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.957218527793884,-0.0155416196212173,0.831678867340088,-48.8215255737305,448.314300537109,28.5358047485352,0.0318581722676754,433.172424316406,-8.37766933441162,17.1730632781982,23.0612545013428,-26.3171138763428,497.135833740234,-4.51596021652222,25.5507335662842,515.986083984375,262.036254882812,40.2234115600586,241.662643432617,28.8565883636475,0.357797801494598,9.25709438323975,1.0,0.0427814982831478,8.25126552581787,0.128179311752319,0.098205603659153,0.901794373989105,1.0,3.06810736656189,-0.0905700102448463,52.9374732971191,486.109893798828
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.819328308105469,-0.0925603359937668,0.437522083520889,-186.252822875977,154.498489379883,68.1575317382812,0.0363048501312733,-32.9071044921875,-32.6850509643555,12.8200263977051,63.799072265625,-65.769889831543,340.751312255859,-11.5417976379395,45.5050773620605,289.322509765625,56.5373268127441,22.2847576141357,54.556755065918,9.31524181365967,0.370684623718262,4.52702808380127,0.0,0.18067167699337,12.6152296066284,0.225817576050758,0.546594560146332,0.453405410051346,1.0,3.91151356697083,-0.527446687221527,193.014343261719,160.107238769531
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.8754922747612,-0.0441436842083931,0.83706796169281,-125.474983215332,378.309326171875,50.8727416992188,0.0315253250300884,226.818115234375,-19.9505500793457,14.2477378845215,56.2707366943359,-56.7078857421875,503.784301757812,-9.01656627655029,34.1982879638672,395.675018310547,153.382217407227,25.821102142334,170.975296020508,20.094898223877,0.339600324630737,6.43920469284058,3.0,0.124507717788219,4.50688695907593,0.258689552545547,0.249064892530441,0.750935077667236,0.0,0.146437883377075,-0.277632832527161,112.563819885254,339.381927490234
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.901209473609924,-0.0550042726099491,0.479722559452057,-84.9280090332031,175.354446411133,43.5972709655762,0.0184639599174261,126.992240905762,-20.1058788299561,6.74918699264526,36.1112022399902,-31.0439929962158,260.282440185547,-7.34936332702637,26.8550662994385,329.421844482422,90.0171356201172,31.4538955688477,64.0978469848633,18.6461048126221,0.416658699512482,2.46705102920532,1.0,0.0987905263900757,15.046046257019,0.223426312208176,0.326291710138321,0.673708319664001,0.0,0.0,-0.232340157032013,119.270401000977,246.262634277344
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.973529517650604,-0.0409331619739532,0.461786150932312,-49.6516761779785,145.072341918945,25.1652851104736,0.0301119387149811,153.945373535156,-12.8593502044678,9.45981025695801,8.31582832336426,-15.598313331604,194.724014282227,-4.0398268699646,22.3191604614258,305.838989257812,73.527961730957,21.7467231750488,45.5751762390137,15.2312774658203,0.606658339500427,2.9718451499939,1.0,0.0264704786241055,5.04486656188965,0.118422865867615,0.254984855651855,0.745015144348145,0.0,0.0,-0.158048436045647,80.1047210693359,234.050094604492
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.878501713275909,-0.0319799557328224,0.457973271608353,-15.5074377059937,112.127578735352,7.28307580947876,0.0509193763136864,185.340423583984,-7.82979106903076,12.4668111801147,29.746955871582,-3.79675316810608,127.63501739502,-1.91700160503387,20.2966022491455,215.087371826172,52.660774230957,11.0543441772461,27.4526805877686,8.74565601348877,0.515679061412811,3.05230331420898,2.0,0.121498301625252,10.0696458816528,0.263350993394852,0.121498301625252,0.878501713275909,1.0,5.91907739639282,-0.0633384957909584,29.746955871582,215.087371826172
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.888848423957825,-0.0461753234267235,0.548958957195282,-125.543785095215,210.587051391602,54.963005065918,0.0488739684224129,97.0562057495117,-17.7133922576904,18.7486228942871,42.639030456543,-48.1600608825684,336.130828857422,-6.79506349563599,36.4620170593262,340.972625732422,92.1949005126953,25.0699291229248,80.7836456298828,10.9320697784424,0.425906836986542,7.19219064712524,1.0,0.111151546239853,9.6428279876709,0.242122560739517,0.373496800661087,0.626503229141235,1.0,4.84204721450806,-0.327267915010452,143.277725219727,240.333938598633
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.813125908374786,-0.0523930341005325,1.1055736541748,-183.180236816406,572.325561523438,64.9758148193359,0.027183685451746,266.642547607422,-27.1224536895752,14.0722579956055,96.7396697998047,-94.8274459838867,755.505798339844,-14.0405607223511,41.1947135925293,420.933258056641,203.00944519043,38.997444152832,296.277435302734,29.7985534667969,0.216248527169228,7.28482723236084,4.0,0.186874106526375,0.806765139102936,0.179498538374901,0.242460399866104,0.757539629936218,0.0,0.406439065933228,-0.353853225708008,125.515182495117,392.157745361328
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.870689630508423,-0.0505694560706615,0.630912065505981,-178.914138793945,297.491729736328,83.4986953735352,0.050014603883028,117.363121032715,-23.8448352813721,23.5832080841064,60.9732475280762,-84.3627471923828,476.405883789062,-11.2434711456299,47.4280433654785,410.55322265625,138.838516235352,31.1519298553467,140.27522277832,13.8060703277588,0.307006597518921,11.1201066970825,1.0,0.129310339689255,4.18799257278442,0.1481723934412,0.375549793243408,0.624450206756592,0.0,6.89187717437744,-0.379436045885086,177.081665039062,294.444793701172
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.776282429695129,-0.0508268028497696,0.759746015071869,-101.636581420898,358.038024902344,49.1044654846191,0.0335424765944481,262.863739013672,-23.9526462554932,15.8072328567505,105.429191589355,-47.8972702026367,459.674591064453,-11.2879285812378,39.759880065918,365.830963134766,172.981674194336,29.4462738037109,168.729049682617,20.6357269287109,0.339877158403397,7.44931888580322,2.0,0.223717600107193,10.4730195999146,0.265375077724457,0.221105486154556,0.778894484043121,1.0,1.34365582466125,-0.215669795870781,104.198211669922,367.061950683594
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.936170399188995,-0.0208322200924158,0.61730945110321,-17.1940174102783,190.843170166016,7.89921283721924,0.0444735586643219,258.050903320312,-6.44034671783447,13.7491416931152,19.7331295013428,-5.31558513641357,208.037185668945,-1.99105370044708,20.189489364624,289.420043945312,87.6764678955078,19.0015163421631,58.9997711181641,14.4384841918945,0.465595871210098,4.25059080123901,2.0,0.0638296157121658,4.01788854598999,0.181707128882408,0.0826487690210342,0.917351245880127,2.0,3.36853718757629,-0.0556165017187595,25.5511302947998,283.60205078125
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.768120765686035,-0.0655243545770645,0.526017606258392,-99.6469268798828,174.434524536133,39.9805335998535,0.047885574400425,90.4861450195312,-21.7287578582764,15.8795013427734,76.8942794799805,-33.044261932373,274.081451416016,-7.20554876327515,37.6082611083984,254.719192504883,69.9869537353516,19.2583446502686,57.8448371887207,10.6616563796997,0.436047166585922,5.26585674285889,0.0,0.231879234313965,16.2056560516357,0.263501137495041,0.363566845655441,0.636433184146881,1.0,5.6135048866272,-0.300491183996201,120.563659667969,211.0498046875
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.910441040992737,-0.0408423691987991,0.644456386566162,-171.881423950195,303.912384033203,80.3377838134766,0.0527297966182232,130.861480712891,-19.2604217529297,24.8662872314453,42.2341575622559,-81.0557403564453,475.793792724609,-9.08281803131104,44.126708984375,429.345275878906,142.049362182617,32.1167221069336,143.318817138672,14.9632768630981,0.281295627355576,11.72642993927,2.0,0.089558944106102,11.8802833557129,0.196526169776917,0.361251920461655,0.638748109340668,0.0,7.070472240448,-0.364480316638947,170.358978271484,301.220458984375
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.76134842634201,-0.0496515519917011,0.929623901844025,-50.4523620605469,337.470245361328,17.139289855957,0.0627523586153984,268.591369628906,-18.0244083404541,22.7802391052246,86.6348190307617,-18.3151168823242,387.922607421875,-6.54318523406982,40.8046455383301,276.383209228516,114.642807006836,21.9323081970215,122.507781982422,18.1076908111572,0.369088262319565,8.26963710784912,3.0,0.238651558756828,8.4825496673584,0.19631652534008,0.130057796835899,0.869942188262939,1.0,7.73908996582031,-0.138980314135551,47.2133255004883,315.804718017578
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.976866006851196,-0.0129923094063997,0.354076683521271,-28.4328022003174,123.514511108398,22.7702579498291,0.0281583219766617,218.285354614258,-4.53217840194702,9.82262134552002,8.06996631622314,-9.91837024688721,151.947311401367,-1.58098459243774,14.3548002243042,340.765502929688,98.9159317016602,15.4747228622437,43.0862426757812,12.6852769851685,0.72658497095108,3.42647886276245,1.0,0.0231340173631907,5.86351633071899,0.279890567064285,0.187122777104378,0.812877237796783,1.0,3.95652985572815,-0.0815077722072601,65.2750625610352,283.560424804688
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.833565950393677,-0.0858307480812073,0.371280461549759,-62.2956695556641,101.549140930176,28.4428730010986,0.0353653207421303,65.5268783569336,-23.4756183624268,9.67278957366943,45.5214805603027,-17.0385265350342,163.844802856445,-6.42083024978638,33.1484069824219,227.989105224609,46.3651695251465,12.9295511245728,27.7747650146484,8.07244873046875,0.652766108512878,2.64561033248901,1.0,0.166434064507484,19.7798004150391,0.35086378455162,0.380211442708969,0.619788587093353,1.0,5.34013605117798,-0.227763280272484,103.991851806641,169.518737792969
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.850732862949371,-0.0510638616979122,0.587060570716858,-123.941711425781,241.438049316406,57.3744583129883,0.037661474198103,132.25212097168,-21.0008296966553,15.4888830184937,61.3884887695312,-50.9730110168457,365.379760742188,-8.63692760467529,36.4897155761719,349.877502441406,111.765258789062,29.9303092956543,99.2952575683594,17.1496906280518,0.335459798574448,6.37005090713501,2.0,0.149267107248306,18.1134624481201,0.160438537597656,0.339213401079178,0.6607865691185,0.0,1.72054123878479,-0.301366299390793,139.506942749023,271.759063720703
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.875147104263306,-0.0371226854622364,0.513024151325226,-61.6373825073242,257.653503417969,48.6916084289551,0.0330709777772427,308.321258544922,-18.6439361572266,16.6090679168701,62.7042274475098,-30.9558277130127,319.290863037109,-9.36344814300537,35.253002166748,439.520660400391,203.538223266602,28.2754802703857,129.399993896484,19.2445182800293,0.413069576025009,8.34148693084717,1.0,0.124852888286114,25.9012088775635,0.181147009134293,0.193044617772102,0.806955397129059,0.0,11.0746355056763,-0.122728653252125,96.9518051147461,405.273071289062
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,1.0,-0.0638707205653191,0.300860404968262,-60.2332992553711,92.7203140258789,37.4021530151367,0.019482085481286,65.4575729370117,-19.6839218139648,6.00406360626221,0.0,-18.5629291534424,152.95361328125,-6.06626653671265,25.6879863739014,308.183837890625,57.5751190185547,21.5879306793213,28.5748996734619,11.7720699310303,0.337834596633911,1.85035538673401,0.0,0.0,20.9890327453613,0.164897680282593,0.393801093101501,0.606198906898499,0.0,0.0,-0.195446014404297,121.363128662109,186.820693969727
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.630619466304779,-0.0857692733407021,0.671728909015656,-137.329833984375,234.551208496094,45.0244140625,0.0530049987137318,91.2854080200195,-29.9485187530518,18.5080413818359,128.978591918945,-47.9521942138672,371.881042480469,-10.4572849273682,48.4565582275391,220.19677734375,76.8990325927734,22.7851371765137,81.8995056152344,11.158863067627,0.338392823934555,6.46255207061768,2.0,0.369380563497543,11.8632001876831,0.205735564231873,0.369284301996231,0.630715668201447,2.0,4.37834310531616,-0.393297582864761,128.94499206543,220.230392456055
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,1.0,-0.0754476115107536,0.261653810739517,-67.3214874267578,86.6607131958008,47.9593811035156,0.0215050131082535,41.5971755981445,-24.9885292053223,7.12253999710083,0.0,-22.2971267700195,153.982208251953,-8.27629375457764,32.1110687255859,331.203704833984,61.7365188598633,19.8279304504395,28.7023506164551,11.7720699310303,0.373046219348907,2.35901165008545,0.0,0.0,26.8394298553467,0.107733801007271,0.437203049659729,0.562796950340271,0.0,2.25221109390259,-0.203263074159622,144.803268432617,186.400451660156
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,1.0,-0.0753370523452759,0.230951935052872,-94.1832809448242,80.3557662963867,65.3238983154297,0.0251538269221783,-27.5643005371094,-26.2122364044189,8.75184345245361,0.0,-32.769458770752,174.539047241211,-9.12009811401367,34.9640808105469,347.932861328125,55.7333755493164,15.4007577896118,27.9584121704102,7.39924192428589,0.340854078531265,3.04505372047424,0.0,0.0,20.3542346954346,0.193016529083252,0.539611518383026,0.460388481616974,0.0,0.0,-0.270693838596344,187.748580932617,160.184280395508
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.718763649463654,-0.0770992487668991,0.413252741098404,-116.358764648438,144.488967895508,54.5318145751953,0.0631891265511513,37.705509185791,-26.9568481445312,22.0933361053467,98.3309860229492,-40.6834754943848,260.847747802734,-9.42514514923096,49.0501823425293,251.307281494141,67.7151031494141,15.5491724014282,50.5188751220703,6.11282777786255,0.462030112743378,7.72467565536499,1.0,0.281236320734024,16.2897186279297,0.294157326221466,0.446079254150391,0.553920745849609,1.0,12.0646505355835,-0.332797557115555,155.966384887695,193.671890258789
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.766246378421783,-0.0745730847120285,0.403288453817368,-87.6588363647461,164.527740478516,57.8522758483887,0.0614843256771564,124.35179901123,-30.4232406616211,25.0834789276123,95.3634033203125,-35.761775970459,252.186569213867,-12.4116306304932,55.506721496582,312.602020263672,108.583511352539,11.8427581787109,67.1216278076172,6.559241771698,0.638587474822998,10.2331924438477,1.0,0.233753651380539,32.5170097351074,0.339341580867767,0.347595185041428,0.652404844760895,1.0,15.0814237594604,-0.214868307113647,141.80680847168,266.158599853516
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.94652396440506,-0.0447216555476189,0.260262221097946,-66.6157073974609,78.8380126953125,42.024341583252,0.0264488812536001,25.4538059234619,-13.5469779968262,8.01183319091797,16.1988372802734,-20.1790733337402,145.453720092773,-4.10361814498901,21.5588111877441,286.718780517578,49.734748840332,17.8407573699951,23.8814239501953,8.29924201965332,0.487146615982056,2.42692542076111,1.0,0.0534760467708111,7.89120864868164,0.335770219564438,0.457985609769821,0.542014420032501,0.0,1.82679712772369,-0.219913616776466,138.731918334961,164.18571472168
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.931404292583466,-0.0318068042397499,0.365224152803421,-62.3457260131836,117.139747619629,35.7327919006348,0.0402972660958767,97.9148712158203,-10.2015180587769,12.9246959686279,22.0009651184082,-19.9963836669922,179.485473632812,-3.27197217941284,23.1262149810791,298.732879638672,67.1374053955078,21.607551574707,37.5706787109375,8.97244930267334,0.456806927919388,4.14538717269897,1.0,0.068595714867115,10.0501937866211,0.149195104837418,0.347358047962189,0.652641952037811,0.0,4.20483827590942,-0.19438461959362,111.409484863281,209.324356079102
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.840449810028076,-0.0424174256622791,0.566301226615906,-68.4672698974609,201.560043334961,32.1210098266602,0.0385273583233356,175.429931640625,-15.0973682403564,13.7128009796143,56.7876892089844,-24.3691272735596,270.027313232422,-5.37351131439209,28.8101692199707,299.136047363281,94.5606918334961,27.7371025085449,71.7399978637695,15.3048982620239,0.475043147802353,4.8807110786438,0.0,0.159550160169601,16.6673450469971,0.28706431388855,0.253556847572327,0.746443152427673,1.0,6.22979164123535,-0.192365005612373,90.2468948364258,265.676818847656
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.828916549682617,-0.0483671389520168,0.822292983531952,-62.0505714416504,287.593780517578,21.7082653045654,0.0367382429540157,225.608871459961,-16.9162197113037,12.8490581512451,59.8357810974121,-21.7019481658936,349.644348144531,-5.91638278961182,29.7652778625488,289.910369873047,100.614097595215,20.9675159454346,100.584815979004,17.908483505249,0.378663122653961,4.49390840530396,3.0,0.171083465218544,4.71256256103516,0.258468717336655,0.177467674016953,0.822532296180725,0.0,1.25178790092468,-0.177416026592255,62.0686340332031,287.677490234375
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.705323815345764,-0.0836105868220329,0.679180204868317,-164.133926391602,242.696075439453,51.5158538818359,0.0675924271345139,69.0046081542969,-29.8771381378174,24.1532611846924,105.298645019531,-58.6510963439941,406.830017089844,-10.6762018203735,54.0303993225098,252.038162231445,76.1737365722656,20.656343460083,86.7242431640625,8.08565616607666,0.302698880434036,8.63084888458252,3.0,0.294676184654236,11.0859889984131,0.192760556936264,0.403445988893509,0.596554040908813,3.0,3.72269749641418,-0.459325581789017,144.166107177734,213.170715332031
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.881794035434723,-0.0418158173561096,0.870344996452332,-204.470321655273,429.785491943359,78.6115646362305,0.0312955565750599,175.422882080078,-20.6490879058838,15.4540739059448,58.3713302612305,-100.969589233398,634.255798339844,-10.1967353820801,36.1031608581543,435.439147949219,165.237213134766,36.7314796447754,212.232574462891,30.8545188903809,0.237950250506401,7.63138389587402,3.0,0.118205942213535,2.95457720756531,0.249823182821274,0.32237833738327,0.67762166261673,0.0,0.49544420838356,-0.414066404104233,159.193786621094,334.616668701172
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.982769131660461,-0.00942296907305717,0.481589734554291,-16.1883583068848,157.600494384766,9.97565937042236,0.0254892334342003,266.284027099609,-3.08367156982422,8.34136486053467,5.63881540298462,-5.29764890670776,173.788848876953,-1.00913321971893,11.4250364303589,321.611724853516,97.1172485351562,20.6971015930176,51.5748443603516,17.2208976745605,0.706711530685425,2.72971606254578,1.0,0.0172308813780546,3.98501563072205,0.111853905022144,0.0931495800614357,0.906850397586823,0.0,1.22979545593262,-0.049467783421278,30.4832496643066,296.767272949219
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,,,,,,,,,,,23.2051372528076,,13.4948625564575,,,2.0,,,,,,1.0,,,,
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,1.0,-0.0634393915534019,0.209231957793236,-57.4684410095215,78.8535003662109,59.8755569458008,0.0260365083813667,59.1204528808594,-23.9084796905518,9.81241035461426,0.0,-21.6582012176514,136.32194519043,-9.01041793823242,33.720890045166,376.871215820312,82.1563568115234,13.64075756073,29.7176151275635,7.39924192428589,0.479308158159256,3.69801497459412,0.0,0.0,31.3204517364502,0.139952003955841,0.421564102172852,0.578435897827148,0.0,1.36880481243134,-0.152488276362419,158.875381469727,217.995834350586
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.804830729961395,-0.0744133591651917,0.361765295267105,-141.574722290039,119.986267089844,59.5418128967285,0.0485896095633507,-27.3749465942383,-24.680591583252,16.1156578063965,64.7315673828125,-46.9559211730957,261.561004638672,-8.18578243255615,40.7962493896484,266.937255859375,50.4623985290527,17.3999652862549,39.7957038879395,6.72203493118286,0.454008400440216,5.34506130218506,0.0,0.195169284939766,12.1538648605347,0.276288628578186,0.541268467903137,0.45873150229454,1.0,10.4883127212524,-0.426855683326721,179.521881103516,152.146942138672
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.878272950649261,-0.0384868644177914,0.390090465545654,-53.1415405273438,152.320129394531,39.435489654541,0.0215574987232685,188.485992431641,-15.0281143188477,8.41763973236084,47.5312232971191,-20.7503833770752,205.461669921875,-5.86808586120605,23.4457530975342,342.942626953125,113.03434753418,22.4571018218994,59.4770317077637,16.2628974914551,0.569150924682617,3.28686833381653,1.0,0.121727034449577,27.0524406433105,0.24625052511692,0.258644551038742,0.74135547876358,0.0,1.11517155170441,-0.136095002293587,100.993934631348,289.479919433594
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,1.0,-0.0632877051830292,0.168534606695175,-83.9846572875977,51.0748748779297,57.1098594665527,0.0248169470578432,-73.8444747924805,-19.1795120239258,7.52084350585938,0.0,-25.4517803192139,135.059539794922,-5.81240320205688,26.7003555297852,303.052734375,34.7310905456543,17.5871715545654,15.4783792495728,5.21282815933228,0.286732971668243,2.27921199798584,0.0,0.0,18.0543975830078,0.218197420239449,0.621834397315979,0.378165632486343,0.0,1.1116464138031,-0.277128875255585,188.448593139648,114.604118347168
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.761484324932098,-0.0558990351855755,0.427871465682983,-47.4929695129395,173.596420288086,35.3603286743164,0.0459220074117184,231.412353515625,-22.6794109344482,18.6315212249756,96.7708206176758,-19.268892288208,221.089385986328,-9.20151233673096,41.3109321594238,308.950134277344,129.249176025391,14.5099296569824,70.4317092895508,10.9320697784424,0.726159512996674,7.55919885635376,1.0,0.238515704870224,37.5965995788574,0.384863525629044,0.214813426136971,0.785186588764191,1.0,17.3174133300781,-0.117058202624321,87.1543121337891,318.566650390625
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.558526396751404,-0.118297263979912,0.582268118858337,-177.048904418945,200.416656494141,55.5696296691895,0.0631368458271027,21.3083839416504,-40.7179145812988,21.7316989898682,151.955200195312,-60.9402236938477,377.465576171875,-14.0151033401489,62.4496116638184,192.244750976562,62.9039764404297,18.7267570495605,68.9834060668945,7.51724195480347,0.328806936740875,7.48004961013794,1.0,0.441473603248596,12.2013540267944,0.198836371302605,0.469046503305435,0.530953466892242,2.0,2.39727377891541,-0.514378070831299,161.445785522461,182.754165649414
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.859855711460114,-0.0477541573345661,0.31635594367981,-32.033275604248,101.573501586914,24.7161979675293,0.0210299808532,167.113677978516,-15.332592010498,6.75216865539551,44.9966049194336,-10.2850341796875,133.60676574707,-4.92288827896118,22.0847606658936,276.076843261719,78.3719635009766,16.2699298858643,32.6125526428223,11.8900699615479,0.718996107578278,2.16794204711914,1.0,0.140144273638725,32.3523826599121,0.317445576190948,0.239757865667343,0.760242164134979,0.0,0.958390593528748,-0.099769301712513,76.9798812866211,244.093566894531
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.799727141857147,-0.0651520565152168,0.890229284763336,-166.302520751953,402.236389160156,59.7169456481934,0.0427038967609406,187.50358581543,-29.437952041626,19.2950992584229,90.4902114868164,-75.141227722168,568.538940429688,-13.3010854721069,48.7330513000488,361.344390869141,144.437561035156,31.3926887512207,181.744323730469,21.1473121643066,0.258839070796967,8.71819305419922,3.0,0.200272873044014,8.3813304901123,0.221418976783752,0.292508602142334,0.707491397857666,1.0,2.3396782875061,-0.368060618638992,132.165496826172,319.669097900391
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.748161256313324,-0.0714763775467873,0.419928312301636,-96.0763549804688,145.090301513672,47.558235168457,0.0583723708987236,70.2207717895508,-24.695951461792,20.1683578491211,87.0133209228516,-33.1955413818359,241.166656494141,-8.53274917602539,44.8643074035645,258.498748779297,71.8203582763672,17.0129642486572,50.1304512023926,7.62703514099121,0.425883561372757,6.96841144561768,1.0,0.251838743686676,20.0972232818604,0.218627825379372,0.398381590843201,0.601618409156799,0.0,9.70140171051025,-0.278069466352463,137.645645141602,207.866424560547
-InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.963289737701416,-0.0162220299243927,0.924577951431274,-84.3660202026367,536.309875488281,45.7348442077637,0.0376684926450253,422.368835449219,-9.40973663330078,21.8499526977539,21.2941074371338,-48.9372787475586,620.675903320312,-5.45820379257202,31.2596893310547,558.765014648438,290.733734130859,47.2634124755859,311.091430664062,28.8565883636475,0.282651275396347,12.6742649078369,1.0,0.0367102362215519,6.01880645751953,0.115978896617889,0.13592603802681,0.864073932170868,1.0,3.43802571296692,-0.145443826913834,78.8451385498047,501.213989257812
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.896868109703064,-0.0341991186141968,0.604038774967194,-62.1150856018066,224.971328735352,30.0129833221436,0.0272401683032513,211.277923583984,-12.7372961044312,10.145468711853,38.4109840393066,-23.134464263916,287.08642578125,-4.74394464492798,22.8827648162842,334.0341796875,108.702423095703,21.92551612854,83.7894897460938,15.9924840927124,0.401249706745148,3.77863097190857,2.0,0.103131920099258,1.78263318538666,0.37431925535202,0.216363728046417,0.783636271953583,0.0,0.423786073923111,-0.166776463389397,80.583625793457,291.861541748047
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,1.0,-0.0153516372665763,0.294260829687119,-40.1422424316406,98.5194473266602,32.4507064819336,0.0302660558372736,140.953643798828,-5.1397762298584,10.1331701278687,0.0,-13.4397487640381,138.661697387695,-1.72081315517426,15.2729463577271,334.803131103516,79.6424255371094,20.7479305267334,32.984619140625,10.9320697784424,0.148478701710701,3.39261722564697,0.0,0.0,2.6802670955658,0.149769186973572,0.28949773311615,0.71050226688385,0.0,3.19061279296875,-0.119898058474064,96.9247436523438,237.878387451172
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.979414463043213,-0.0252554193139076,0.512396037578583,-83.6148452758789,192.805892944336,42.8293876647949,0.0424008145928383,148.638366699219,-9.50318336486816,15.954704284668,7.74598932266235,-31.4628410339355,276.420745849609,-3.57588601112366,25.4578876495361,368.536956787109,98.7594680786133,24.2747230529785,72.5495681762695,12.6852769851685,0.3874451816082,6.00348329544067,1.0,0.0205855444073677,3.00114631652832,0.174585074186325,0.302491217851639,0.697508752346039,1.0,2.72669887542725,-0.222212687134743,113.822288513184,262.460662841797
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.848647713661194,-0.0417480319738388,1.01736426353455,-201.418441772461,494.906585693359,68.4511489868164,0.0388344116508961,205.033752441406,-20.3087310791016,18.8913726806641,73.6267700195312,-97.98193359375,696.325012207031,-9.8793773651123,39.2001037597656,412.832824707031,168.191787719727,32.8678932189941,240.752059936523,21.5501041412354,0.237805634737015,9.1898889541626,2.0,0.151352271437645,2.3094003200531,0.197957754135132,0.289259225130081,0.710740804672241,1.0,0.560295403003693,-0.414049655199051,140.712921142578,345.746673583984
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.901803851127625,-0.0336013250052929,0.519289791584015,-50.3476715087891,230.575592041016,35.3344802856445,0.0228885989636183,284.864227294922,-14.9196939468384,10.1630182266235,43.6011428833008,-22.3554229736328,280.923248291016,-6.62465763092041,25.0827121734619,400.419860839844,161.820175170898,28.6442737579346,102.380409240723,20.6357269287109,0.473349720239639,4.5125937461853,1.0,0.0981961190700531,20.6385879516602,0.20480090379715,0.179222151637077,0.820777833461761,0.0,0.502375543117523,-0.113390289247036,79.5783996582031,364.442626953125
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.82421088218689,-0.0449776761233807,0.396975427865982,-82.6038131713867,134.193801879883,43.5394821166992,0.0376180931925774,80.4414291381836,-15.2042798995972,12.7164421081543,59.4238471984863,-27.9234390258789,216.797607421875,-5.1396632194519,27.9207210540771,278.616729736328,70.7319488525391,19.3113441467285,45.3629493713379,10.6086559295654,0.454501152038574,4.29867362976074,1.0,0.175789102911949,5.75605058670044,0.198910474777222,0.381018072366714,0.618981897830963,1.0,3.70945906639099,-0.244360640645027,128.799575805664,209.240997314453
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.862724840641022,-0.0289466679096222,0.684896349906921,-28.526575088501,268.454315185547,14.7574806213379,0.0395261570811272,316.663116455078,-11.3460350036621,15.4928073883057,53.8068351745605,-11.1813735961914,296.980895996094,-4.44723081588745,26.8388423919678,338.156585693359,138.877838134766,26.8842735290527,105.224266052246,19.6777267456055,0.52226310968399,6.07261371612549,1.0,0.137275144457817,14.144660949707,0.276798814535141,0.0960552543401718,0.903944730758667,1.0,7.39701509475708,-0.0727786645293236,37.650146484375,354.313262939453
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.856927931308746,-0.0932403057813644,0.393510013818741,-216.524627685547,148.323654174805,84.3148803710938,0.0366784371435642,-70.4584274291992,-35.1445732116699,13.8250102996826,53.9274024963379,-81.6134872436523,364.848266601562,-13.2468595504761,48.9695854187012,322.997314453125,57.7573585510254,19.5181713104248,55.9068489074707,8.64182758331299,0.264708876609802,5.21098804473877,1.0,0.143072068691254,14.2750616073608,0.431733995676041,0.593464851379395,0.406535148620605,0.0,0.0,-0.574450612068176,223.69157409668,153.233139038086
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,1.0,-0.0117857633158565,0.406331896781921,-42.7067832946777,164.12890625,33.688346862793,0.0277728792279959,237.124526977539,-4.76060199737549,11.2182483673096,0.0,-17.2504730224609,206.835678100586,-1.92294132709503,15.9788503646851,403.928192138672,129.469635009766,26.9351024627686,66.2962875366211,15.3048982620239,0.119644358754158,4.53136682510376,0.0,0.0,2.81446504592896,0.12166415899992,0.206476867198944,0.793523132801056,0.0,1.45069718360901,-0.105728656053543,83.4018249511719,320.5263671875
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,1.0,-0.0762530937790871,0.148879021406174,-115.36270904541,54.2149505615234,90.2127532958984,0.0240692272782326,-131.309906005859,-27.7679004669189,8.76491546630859,0.0,-42.009838104248,169.577651977539,-10.1118040084839,36.5328178405762,364.154418945312,42.3956756591797,19.1003799438477,19.7426128387451,4.53962087631226,0.279885351657867,3.19178247451782,0.0,0.0,19.7522754669189,0.212951257824898,0.680294275283813,0.319705724716187,0.0,6.09429693222046,-0.316796123981476,247.732147216797,116.422256469727
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.986063182353973,-0.0140909235924482,0.521170079708099,-46.995433807373,190.538803100586,26.4446220397949,0.0333093293011189,220.933151245117,-5.15161514282227,12.1778287887573,5.09527063369751,-17.1814422607422,237.534240722656,-1.88342094421387,17.3294429779053,360.502868652344,107.21736907959,28.7018947601318,69.6606292724609,18.3781051635742,0.423399031162262,4.45219135284424,1.0,0.0139368064701557,2.1573326587677,0.0979548022150993,0.197846978902817,0.802152991294861,0.0,1.03797423839569,-0.128543958067894,72.3324890136719,293.265655517578
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.963081657886505,-0.028362799435854,0.364703059196472,-72.7555694580078,126.854133605957,44.0976066589355,0.0374570079147816,94.2690811157227,-9.86539077758789,13.0286159515381,12.8412599563599,-25.3064632415771,199.609710693359,-3.43146443367004,22.894006729126,334.987274169922,76.8870849609375,19.4211368560791,44.1234855651855,10.4988632202148,0.50793445110321,4.53172445297241,1.0,0.0369183644652367,6.52251815795898,0.222293540835381,0.364489138126373,0.635510861873627,1.0,4.20453786849976,-0.209170788526535,126.779724121094,221.048812866211
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.727827608585358,-0.081686444580555,0.407616168260574,-59.7651748657227,121.214363098145,29.2027721405029,0.0255886726081371,100.969299316406,-24.2914085388184,7.60940027236938,80.9369354248047,-17.7725963592529,180.979537963867,-7.22362804412842,31.9008083343506,216.436859130859,59.2283935546875,15.7383441925049,36.0459747314453,10.6616563796997,0.491292715072632,2.26283621788025,2.0,0.272172391414642,20.0777435302734,0.224844977259636,0.330231666564941,0.669768333435059,0.0,0.93338143825531,-0.200976610183716,98.2022399902344,199.171539306641
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.896747469902039,-0.0674663260579109,0.358821153640747,-123.267547607422,129.783004760742,63.7266426086426,0.0433244369924068,9.31273555755615,-24.4020805358887,15.6701335906982,37.3456840515137,-44.5849761962891,253.050537109375,-8.82605457305908,40.0722122192383,324.347045898438,67.0949935913086,18.3647575378418,46.9415664672852,7.15524196624756,0.43228867650032,5.66777324676514,1.0,0.10325250774622,16.144115447998,0.180824369192123,0.487126171588898,0.512873828411102,1.0,1.22832345962524,-0.340807348489761,176.190002441406,185.502731323242
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.883743166923523,-0.0404612272977829,0.483561038970947,-47.5925216674805,191.230316162109,31.1654758453369,0.0325338952243328,237.847366333008,-16.000904083252,12.8659400939941,45.9752464294434,-18.8210639953613,238.822845458984,-6.32775974273682,28.8668441772461,349.487396240234,125.225219726562,21.6618957519531,75.6244430541992,15.7381048202515,0.546405911445618,5.08799839019775,1.0,0.116256862878799,25.1211452484131,0.195747256278992,0.199279606342316,0.800720393657684,1.0,3.54654049873352,-0.120346441864967,78.8076400756836,316.654998779297
-InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.830879807472229,-0.0329160019755363,1.17744362354279,-153.141082763672,674.203308105469,60.6885681152344,0.0425224825739861,360.623504638672,-18.847677230835,24.3483409881592,96.8381042480469,-87.6884613037109,827.344360351562,-10.7921657562256,43.1960182189941,475.761108398438,267.181304931641,56.807788848877,386.048278808594,33.7542114257812,0.229145035147667,13.9418411254883,2.0,0.169120222330093,4.36575412750244,0.183492049574852,0.185099557042122,0.814900457859039,1.0,2.9372239112854,-0.267448991537094,105.987861633301,466.611358642578
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.737833321094513,-0.122940838336945,0.326350331306458,-366.765930175781,135.072555541992,125.196197509766,0.0458375923335552,-191.087707519531,-50.8837623596191,18.9716377258301,108.507698059082,-151.800094604492,501.838500976562,-21.0601902008057,69.8554000854492,305.380523681641,46.107250213623,22.217586517334,55.9049339294434,3.86641407012939,0.293390810489655,7.85213756561279,0.0,0.262166678905487,8.44734668731689,0.179367944598198,0.730844557285309,0.269155412912369,2.0,5.24170970916748,-0.886147379875183,302.487945556641,111.400253295898
-InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,40.8294448852539,,26.6905536651611,,,0.0,,,,,,0.0,,,,
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,1.0,-0.00919994805008173,0.272349566221237,-23.6389675140381,86.5783920288086,21.6742515563965,0.0281024798750877,181.533004760742,-2.92461156845093,8.93361949920654,0.0,-7.51469421386719,110.217361450195,-0.929717540740967,11.8582315444946,317.894348144531,79.382568359375,18.9879302978516,27.5227832794189,10.9320697784424,0.243879184126854,2.83994746208191,0.0,0.0,2.30090141296387,0.164927110075951,0.214475899934769,0.785524129867554,0.0,4.86713314056396,-0.074361078441143,68.1806793212891,249.713684082031
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.0204446725547314,0.32463926076889,-27.3161277770996,120.878410339355,25.5553798675537,0.0221121571958065,235.080337524414,-7.61250925064087,8.23339176177979,0.0,-10.1710748672485,148.194534301758,-2.83449411392212,15.8459014892578,372.346862792969,113.086807250977,22.7951011657715,45.0086975097656,17.5848979949951,0.405542314052582,3.06567764282227,0.0,0.0,14.7993497848511,0.0950225442647934,0.184326142072678,0.815673828125,0.0,1.88767981529236,-0.0733620449900627,68.6332626342773,303.713592529297
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.755586385726929,-0.0628223195672035,0.456821382045746,-37.9886131286621,135.061920166016,19.1890506744385,0.036766305565834,165.849197387695,-18.573787689209,10.870174407959,72.2623138427734,-11.2315559387207,173.050537109375,-5.4914493560791,29.443962097168,223.3935546875,68.2233428955078,10.8847579956055,39.9318466186523,9.43324184417725,0.545291900634766,3.2138307094574,2.0,0.244413614273071,13.3707218170166,0.440886080265045,0.21952323615551,0.780476748943329,0.0,3.24447393417358,-0.128489285707474,64.9033355712891,230.752532958984
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.88684207201004,-0.0373820252716541,0.46826246380806,-73.5306549072266,169.16340637207,39.5406150817871,0.0311649292707443,142.352325439453,-13.5045442581177,11.2585697174072,40.8791656494141,-26.563512802124,242.694061279297,-4.87862014770508,24.7631130218506,320.378509521484,90.9664840698242,24.6435165405273,61.1115760803223,13.118483543396,0.535645842552185,4.06724452972412,0.0,0.113157913088799,14.964747428894,0.324218541383743,0.302976727485657,0.697023272514343,1.0,4.19584131240845,-0.203540742397308,109.452667236328,251.804992675781
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.863042175769806,-0.0724190399050713,0.372129768133163,-99.6370620727539,132.039901733398,54.1451568603516,0.0413384363055229,49.6261863708496,-25.6958808898926,14.6677951812744,48.5956764221191,-35.353443145752,231.676956176758,-9.11746883392334,40.3636779785156,306.226501464844,71.7536315917969,14.9363441467285,46.8506851196289,8.74565601348877,0.600044727325439,5.20445919036865,1.0,0.136957824230194,19.3101100921631,0.321850091218948,0.43006893992424,0.569931089878082,1.0,5.28302764892578,-0.280808448791504,152.598007202148,202.224182128906
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.839502453804016,-0.0559013597667217,0.337657481431961,-42.136360168457,107.486282348633,28.5373134613037,0.0240764394402504,139.035095214844,-17.7950439453125,7.66423749923706,51.0910835266113,-13.4132404327393,149.622650146484,-5.66468477249146,25.4592819213867,267.23828125,72.7962646484375,16.2699298858643,34.2160377502441,11.8900699615479,0.643676042556763,2.43975162506104,1.0,0.160497561097145,32.8861045837402,0.260570973157883,0.281617552042007,0.718382477760315,0.0,1.3275260925293,-0.132367193698883,89.6471328735352,228.682220458984
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.788821041584015,-0.0860078185796738,0.416254222393036,-191.671371459961,148.552841186523,71.7524337768555,0.0434511937201023,-45.2294273376465,-30.6944770812988,15.5068645477295,75.3655624389648,-68.403694152832,340.224212646484,-10.9542465209961,46.2013397216797,281.514495849609,55.6109504699707,20.9267578125,53.0155448913574,8.11324214935303,0.28859880566597,5.53409099578857,2.0,0.211178973317146,12.3942012786865,0.23945440351963,0.56336784362793,0.436632186174393,1.0,2.74863910675049,-0.537075042724609,201.054748535156,155.825317382812
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.938225030899048,-0.028630344197154,0.474153190851212,-59.4136276245117,165.025192260742,32.0664749145508,0.0413573570549488,163.774032592773,-9.96456050872803,14.3940944671631,21.5002746582031,-20.6784343719482,224.438812255859,-3.46808481216431,24.3586540222168,326.541656494141,89.0667114257812,22.5147228240967,57.4356842041016,11.3652772903442,0.469004660844803,5.0097484588623,1.0,0.061774954199791,10.0837287902832,0.192444369196892,0.26472082734108,0.735279202461243,1.0,4.40626764297485,-0.170708239078522,92.1339492797852,255.907989501953
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.790633082389832,-0.0399199537932873,0.557292401790619,-45.9286727905273,206.788955688477,25.0228500366211,0.051044087857008,236.18782043457,-14.8126993179321,18.9404220581055,77.6876907348633,-17.0422954559326,252.717636108398,-5.49640130996704,33.7531204223633,293.372375488281,112.662712097168,19.3635158538818,76.7311248779297,13.118483543396,0.580548107624054,7.02803373336792,1.0,0.209366902709007,19.3770885467529,0.307953417301178,0.181739091873169,0.818260908126831,1.0,13.6455593109131,-0.12377692759037,67.4361190795898,303.623931884766
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.922353088855743,-0.0402517542243004,0.760925769805908,-260.341705322266,453.0673828125,129.373748779297,0.031895786523819,160.850158691406,-23.9665412902832,18.9912624359131,46.232234954834,-155.011627197266,713.409118652344,-14.2700624465942,42.9578018188477,549.183837890625,225.146514892578,46.1426887512207,269.763580322266,30.3633117675781,0.268412441015244,11.3077020645142,2.0,0.077646940946579,2.01039361953735,0.182991549372673,0.364926248788834,0.635073781013489,0.0,4.90593862533569,-0.437243342399597,217.282943725586,378.133117675781
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.759847521781921,-0.0537246242165565,0.383363008499146,-67.0573348999023,115.844749450684,33.4780349731445,0.0599197149276733,80.6037673950195,-16.2345237731934,18.1065578460693,72.5693588256836,-20.26340675354,182.902084350586,-4.90575361251831,34.3410835266113,229.610961914062,57.8349075317383,15.3627576828003,35.0060043334961,6.559241771698,0.595431268215179,5.47144556045532,0.0,0.240152508020401,20.5012626647949,0.35981348156929,0.36662968993187,0.633370339870453,1.0,13.7227153778076,-0.221911653876305,110.788276672363,191.392044067383
-InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.910229623317719,-0.0311246775090694,0.933299481868744,-124.360412597656,544.839965820312,63.3317985534668,0.0338126122951508,366.80615234375,-18.1699104309082,19.7390670776367,52.4060020446777,-72.5989074707031,669.200378417969,-10.6071977615356,37.9089775085449,531.372253417969,277.465270996094,44.5386161804199,318.065704345703,28.4233818054199,0.336263597011566,11.5232381820679,1.0,0.0897703915834427,11.3959226608276,0.184024453163147,0.185834348201752,0.814165651798248,1.0,3.40742516517639,-0.213026791810989,108.486053466797,475.292205810547
-InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.961648106575012,-0.0491122119128704,0.795852065086365,-221.553375244141,387.857849121094,86.3472213745117,0.0407959446310997,132.994506835938,-23.9347953796387,19.8818702697754,18.6907749176025,-107.973846435547,609.411193847656,-11.6646022796631,43.8166656494141,468.658386230469,151.161987304688,38.1946868896484,189.022186279297,26.9053115844727,0.237717106938362,9.68941211700439,4.0,0.0383519157767296,0.245047137141228,0.280326962471008,0.363553166389465,0.636446833610535,0.0,4.95055723190308,-0.454609125852585,177.177322387695,310.171844482422
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,1.0,-0.0227331724017859,0.266327708959579,-39.0236854553223,90.2755432128906,34.6768646240234,0.0259756408631802,134.35920715332,-7.70572996139526,8.80481052398682,0.0,-13.2276296615601,129.299224853516,-2.61196613311768,16.5105400085449,338.964141845703,80.2198181152344,17.2279300689697,30.6001720428467,10.9320697784424,0.250435680150986,2.98451495170593,0.0,0.0,5.7887601852417,0.140902906656265,0.301809102296829,0.698190867900848,0.0,4.08023262023926,-0.115126296877861,102.302459716797,236.661666870117
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.871985733509064,-0.0474223718047142,0.550781965255737,-45.739631652832,167.567031860352,19.8475074768066,0.0430123209953308,173.759841918945,-14.4275350570679,13.085844039917,38.9463958740234,-13.9155874252319,213.306655883789,-4.38935804367065,27.5133781433105,265.288391113281,72.711296081543,14.9431371688843,50.9797210693359,12.4148626327515,0.51909738779068,3.98116898536682,2.0,0.128014281392097,13.2606239318848,0.177729547023773,0.214431330561638,0.785568654537201,1.0,4.02217197418213,-0.15034319460392,65.2374725341797,238.997314453125
-InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.920037090778351,-0.0285162832587957,1.62751829624176,-120.745559692383,980.19921875,39.7816314697266,0.0467891730368137,470.159698486328,-17.1743927001953,28.1795349121094,48.1589546203613,-72.7209625244141,1100.94470214844,-10.3435554504395,45.3539276123047,554.107177734375,322.942901611328,44.2842407226562,590.3408203125,33.4677619934082,0.209955886006355,16.9715805053711,2.0,0.0799629092216492,2.46347379684448,0.0740679726004601,0.109674498438835,0.890325486660004,1.0,0.335424661636353,-0.200485378503799,66.0532379150391,536.212951660156
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.877959489822388,-0.0722150355577469,0.359911650419235,-135.801773071289,139.083297729492,73.7755432128906,0.0447613559663296,4.61320781707764,-27.9065856933594,17.2974586486816,47.1609992980957,-52.4788780212402,274.885070800781,-10.7841463088989,45.204044342041,339.276336669922,75.5582580566406,19.1599655151367,53.7469787597656,7.68003511428833,0.4180548787117,6.68438339233398,1.0,0.122040487825871,19.7158851623535,0.210457667708397,0.494031101465225,0.505968868732452,0.0,9.54403591156006,-0.351419925689697,190.912063598633,195.525268554688
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,-0.016327140852809,0.320830166339874,-39.7346878051758,105.808586120605,29.6940269470215,0.0321821495890617,149.721267700195,-5.38462972640991,10.6135520935059,0.0,-13.1043510437012,145.543273925781,-1.77583074569702,15.9981813430786,329.796234130859,79.0715408325195,20.7479305267334,34.8952751159668,10.9320697784424,0.139904662966728,3.50030946731567,0.0,0.0,4.71219968795776,0.140554934740067,0.273009449243546,0.726990580558777,0.0,2.75489544868469,-0.120482534170151,90.0374908447266,239.758758544922
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.790633082389832,-0.0399199537932873,0.557292401790619,-45.9286727905273,206.788955688477,25.0228500366211,0.051044087857008,236.18782043457,-14.8126993179321,18.9404220581055,77.6876907348633,-17.0422954559326,252.717636108398,-5.49640130996704,33.7531204223633,293.372375488281,112.662712097168,19.3635158538818,76.7311248779297,13.118483543396,0.580548107624054,7.02803373336792,1.0,0.209366902709007,19.3770885467529,0.307953417301178,0.181739091873169,0.818260908126831,1.0,13.6455593109131,-0.12377692759037,67.4361190795898,303.623931884766
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,,,,,,,,,,,,24.6883087158203,,17.0316905975342,,,1.0,,,,,,0.0,,,,
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.731394588947296,-0.0770251452922821,0.551654279232025,-81.139045715332,217.921936035156,42.338752746582,0.0512319803237915,180.678298950195,-30.4275150299072,20.2383499145508,106.108131408691,-32.0526428222656,299.060974121094,-12.0198888778687,50.6658630371094,288.925415039062,113.712745666504,13.1831369400024,86.0864715576172,9.17886257171631,0.517098367214203,7.99482679367065,2.0,0.268605381250381,15.7719478607178,0.277611494064331,0.271312713623047,0.728687286376953,2.0,6.06763887405396,-0.205397859215736,107.177619934082,287.855926513672
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,1.0,-0.00930303148925304,0.375675052404404,-27.4443511962891,133.975494384766,21.6233043670654,0.0241189952939749,235.360000610352,-3.31770300865173,8.60146141052246,0.0,-9.78736877441406,161.419845581055,-1.18317925930023,11.9191646575928,356.626007080078,105.558799743652,23.4151020050049,47.7791442871094,15.3048982620239,0.1672582924366,3.06750464439392,0.0,0.0,0.689066231250763,0.136309921741486,0.170018449425697,0.829981565475464,0.0,0.955899119377136,-0.0769555494189262,60.632999420166,295.993011474609
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.631783127784729,-0.121695853769779,0.374552488327026,-228.596160888672,142.415863037109,89.078369140625,0.052328921854496,-88.3213424682617,-46.2723388671875,19.896993637085,140.006866455078,-86.9189682006836,371.012023925781,-17.5941009521484,66.1693344116211,240.222503662109,55.4959983825684,19.1911716461182,54.150691986084,5.21282815933228,0.366105407476425,7.56542110443115,0.0,0.368216842412949,17.2763233184814,0.222823843359947,0.616142213344574,0.383857816457748,2.0,7.64044570922852,-0.601205945014954,234.275360107422,145.954010009766
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.977146208286285,-0.017024165019393,0.482876092195511,-59.3476524353027,186.067016601562,35.9062805175781,0.0326913818717003,198.964752197266,-6.55993461608887,12.5969953536987,8.80627727508545,-22.8684768676758,245.414657592773,-2.52774477005005,19.1569309234619,376.524505615234,112.573524475098,25.6083087921143,71.6973419189453,14.8716907501221,0.453236699104309,4.85401010513306,1.0,0.0228538122028112,3.99132776260376,0.200786650180817,0.24182602763176,0.758174002170563,1.0,2.8649685382843,-0.154017418622971,93.1830062866211,292.147766113281
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.845566034317017,-0.0354555435478687,1.2813024520874,-153.078216552734,743.755737304688,57.512035369873,0.0349762625992298,382.311279296875,-20.5808296203613,20.302619934082,89.64404296875,-88.8570938110352,896.833984375,-11.9465236663818,40.8834495544434,490.824493408203,279.431701660156,45.1846199035645,431.726837158203,34.1713829040527,0.204458981752396,11.7850332260132,4.0,0.154433935880661,1.7759416103363,0.169215217232704,0.170687347650528,0.82931262254715,0.0,2.79915642738342,-0.263714909553528,99.0786437988281,481.389892578125
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.5647332072258,-0.113799221813679,0.295295685529709,-65.4059371948242,84.8603820800781,35.9460601806641,0.0617704652249813,37.2053260803223,-32.7029685974121,17.7512435913086,125.08447265625,-18.7959842681885,150.266326904297,-9.39799213409424,50.4542121887207,162.289794921875,46.6379127502441,8.81358623504639,24.3866901397705,3.50641393661499,0.5,5.10125064849854,2.0,0.4352667927742,31.2637557983398,0.268515735864639,0.4352667927742,0.5647332072258,0.0,5.86045360565186,-0.227598443627357,125.08447265625,162.289794921875
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.872439622879028,-0.0390433482825756,0.499531388282776,-31.6056709289551,178.773529052734,19.2416839599609,0.0331518985331059,250.35173034668,-13.9729309082031,11.864483833313,45.6516189575195,-11.3111152648926,210.379196166992,-5.00066709518433,25.8374137878418,312.230865478516,108.838180541992,27.7371025085449,63.9799118041992,16.2628974914551,0.507873058319092,4.24609088897705,1.0,0.12756036221981,23.1852283477783,0.236114040017128,0.150231927633286,0.849768102169037,0.0,6.13343667984009,-0.088312990963459,53.7653732299805,304.117095947266
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,1.0,-0.0664584711194038,0.180919036269188,-122.251197814941,65.9153823852539,86.2413787841797,0.0230354517698288,-109.079872131348,-24.2132377624512,8.392653465271,0.0,-44.5405578613281,188.166580200195,-8.82176303863525,32.6058921813965,364.336364746094,46.4996109008789,18.1111717224121,24.0153713226318,6.048828125,0.252347499132156,3.05774879455566,0.0,0.0,18.0963649749756,0.248479709029198,0.64969664812088,0.35030335187912,0.0,1.4534695148468,-0.335544854402542,236.708114624023,127.62825012207
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.947252154350281,-0.0717954263091087,0.326550930738449,-161.512924194336,122.346054077148,79.8698272705078,0.0362776294350624,-51.6958084106445,-26.8989810943604,13.5918302536011,19.762580871582,-60.5126724243164,283.858978271484,-10.0780115127563,40.4908103942871,354.898895263672,60.5013999938965,19.877965927124,45.8383522033691,6.4820351600647,0.397027879953384,5.09233522415161,1.0,0.0527478344738483,7.84629583358765,0.169525042176247,0.568989992141724,0.431009978055954,1.0,1.11424887180328,-0.431090295314789,213.178649902344,161.482833862305
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.714016020298004,-0.0511680394411087,0.299238264560699,-43.1632080078125,89.4948577880859,29.1032829284668,0.0594929344952106,104.454002380371,-15.303111076355,17.7928848266602,85.5308303833008,-12.9090614318848,132.658065795898,-4.57678699493408,33.0959968566895,213.54475402832,60.3429260253906,8.75596523284912,26.7657279968262,5.46603488922119,0.601848840713501,5.32141733169556,0.0,0.285984009504318,22.744743347168,0.557863891124725,0.325371891260147,0.674628078937531,1.0,26.6320762634277,-0.144322067499161,97.310791015625,201.764801025391
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.756591439247131,-0.0870389044284821,0.461542814970016,-161.736480712891,180.112014770508,72.0502777099609,0.0554972514510155,20.976692199707,-33.9659767150879,21.6571922302246,94.9875106811523,-63.1158828735352,341.848480224609,-13.2548484802246,55.6231689453125,295.251495361328,80.236198425293,19.4379653930664,70.286735534668,6.84403514862061,0.4108926653862,8.45148086547852,1.0,0.243408545851707,11.1985807418823,0.248917564749718,0.473123282194138,0.526876747608185,1.0,5.3689022064209,-0.414454936981201,184.631149291992,205.607849121094
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.954645037651062,-0.0185765977948904,0.726334452629089,-45.0186958312988,364.124755859375,27.6531372070312,0.0319668352603912,390.996643066406,-9.31278800964355,16.0255584716797,22.7372760772705,-22.5686950683594,409.143463134766,-4.66867113113403,25.3383464813232,478.581024169922,223.666900634766,34.0362396240234,182.542404174805,24.4837608337402,0.404318630695343,8.03390598297119,1.0,0.0453549697995186,9.19310474395752,0.144845172762871,0.110031560063362,0.889968454837799,1.0,3.31642150878906,-0.0898006185889244,55.1608352661133,446.157470703125
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.881982386112213,-0.0466884672641754,0.584057629108429,-94.667594909668,242.882507324219,48.5002708435059,0.0366924144327641,182.597229003906,-19.4155693054199,15.258674621582,49.0780487060547,-39.3678665161133,337.550109863281,-8.07403564453125,34.674243927002,366.775604248047,124.43399810791,24.2171020507812,101.003578186035,15.3048982620239,0.46796640753746,6.34537553787231,1.0,0.118017598986626,13.4737501144409,0.260540932416916,0.280454933643341,0.719545066356659,1.0,5.28531169891357,-0.227646425366402,116.628211975098,299.225433349609
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.956761121749878,-0.0157236214727163,0.906502485275269,-36.1335296630859,476.069183349609,19.45676612854,0.0330600030720234,451.074584960938,-8.25759601593018,17.3621692657471,22.7078247070312,-18.9762954711914,512.202697753906,-4.33665323257446,25.6197643280029,502.463592529297,256.348236083984,43.3169975280762,250.017929077148,31.0430030822754,0.338333487510681,9.11811447143555,1.0,0.0432388819754124,7.68281745910645,0.121206320822239,0.0705453678965569,0.929454624652863,1.0,2.79126667976379,-0.0688033029437065,37.0484085083008,488.122985839844
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.970625400543213,-0.0445034578442574,0.494061857461929,-198.362640380859,228.960174560547,99.6921691894531,0.0347630456089973,33.1824913024902,-20.6239757537842,16.110034942627,13.6128969192505,-91.9260330200195,427.322814941406,-9.55764770507812,36.7340087890625,449.811218261719,115.06974029541,30.6271362304688,106.105667114258,13.0108633041382,0.336067259311676,7.46577835083008,0.0,0.0293745994567871,4.57484912872314,0.137271896004677,0.464198559522629,0.535801410675049,0.0,0.902256369590759,-0.42803692817688,215.120803833008,248.303298950195
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.884776413440704,-0.0589928515255451,0.413218647241592,-86.1340255737305,139.757537841797,43.6179656982422,0.0306193716824055,80.2879867553711,-19.9523792266846,10.3559894561768,38.9705657958984,-29.1319847106934,225.891555786133,-6.74823236465454,30.3083686828613,299.246368408203,70.7727203369141,18.0299301147461,47.2683639526367,10.9320697784424,0.565056145191193,3.50257086753845,1.0,0.115223579108715,15.882960319519,0.317084610462189,0.381306946277618,0.618693053722382,1.0,3.44414949417114,-0.254670947790146,128.964462280273,209.252456665039
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.853636920452118,-0.0543676652014256,0.372881054878235,-44.6667633056641,133.335983276367,32.0857315063477,0.0327785462141037,178.12434387207,-19.4409637451172,11.7210569381714,52.336971282959,-15.9720830917358,178.002746582031,-6.95176124572754,31.1620197296143,305.246215820312,95.7799987792969,15.4747228622437,47.6787071228027,11.3652772903442,0.662882149219513,4.19125270843506,1.0,0.146363064646721,34.6932411193848,0.237474218010902,0.250932991504669,0.749067008495331,1.0,4.1712121963501,-0.124912932515144,89.7294158935547,267.853759765625
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,1.0,-0.0524369776248932,0.147111535072327,-77.4613418579102,45.7422103881836,60.7858734130859,0.0235169623047113,-80.0513153076172,-16.3045234680176,7.31226062774658,0.0,-24.0854892730713,123.203552246094,-5.06965684890747,23.6167831420898,310.935607910156,35.8950729370117,19.3271713256836,14.222882270813,6.95282793045044,0.248176291584969,2.27364230155945,0.0,0.0,16.6716346740723,0.183937773108482,0.628726541996002,0.37127348780632,0.0,0.832981705665588,-0.249123424291611,195.493453979492,115.442138671875
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,1.0,-0.0500590056180954,0.0252869408577681,-48.5487022399902,8.17467308044434,89.4465942382812,0.0113572971895337,-230.098693847656,-16.1828994750977,3.67154741287231,0.0,-15.6946535110474,56.7233734130859,-5.23155117034912,19.8544483184814,323.276489257812,15.0610971450806,18.4767932891846,2.6426796913147,11.8632068634033,0.333333343267441,1.18692493438721,0.0,0.0,26.6050891876221,0.640204966068268,0.85588526725769,0.144114717841148,0.0,9.50305080413818,-0.150177016854286,276.687591552734,46.5889015197754
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.676119804382324,-0.143290683627129,0.268517941236496,-177.984756469727,76.1336288452148,56.3058052062988,0.0497993677854538,-113.64045715332,-40.6276016235352,14.1197509765625,91.8306350708008,-50.4645080566406,254.118392944336,-11.5192556381226,54.7473526000977,191.702117919922,24.0850143432617,11.7823791503906,21.5863780975342,4.11962080001831,0.385570347309113,4.00341176986694,2.0,0.323880165815353,15.4387311935425,0.247555032372475,0.700400948524475,0.299599051475525,2.0,0.0467116311192513,-0.627739667892456,198.58659362793,84.9461441040039
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.925035059452057,-0.0286168474704027,0.637446224689484,-40.2786674499512,212.269180297852,17.6855354309082,0.0354739800095558,226.779708862305,-9.52939128875732,11.8128118515015,24.9632759094238,-13.4127702713013,252.547836303711,-3.17328119277954,21.3422031402588,308.036071777344,93.2030334472656,21.1303081512451,70.6854934692383,16.787691116333,0.490729004144669,3.93365859985352,2.0,0.0749649405479431,5.67401456832886,0.161214843392372,0.159489259123802,0.840510725975037,1.0,3.24185991287231,-0.12095719575882,53.1098175048828,279.889526367188
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.955075621604919,-0.0184313785284758,0.590386688709259,-26.7452354431152,206.301712036133,14.0131425857544,0.0280525255948305,269.230316162109,-6.44056701660156,9.80253124237061,15.698145866394,-9.34571838378906,233.046951293945,-2.25055885314941,16.2430973052979,333.736755371094,108.091606140137,27.8490676879883,72.0890197753906,20.110933303833,0.487777382135391,3.4253466129303,1.0,0.0449243783950806,7.65720081329346,0.178148671984673,0.114763289690018,0.88523668050766,1.0,2.77841448783875,-0.0765385329723358,40.1022987365723,309.332611083984
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.679904580116272,-0.0917916893959045,0.687102735042572,-143.190521240234,239.486526489258,45.4569854736328,0.0521653667092323,87.7071990966797,-31.9935741424561,18.181999206543,111.56778717041,-49.9083976745605,382.677032470703,-11.1512136459351,50.1755752563477,236.977630615234,76.0269241333008,21.8203449249268,83.4719314575195,11.6196556091309,0.326055943965912,6.33725261688232,1.0,0.320095419883728,11.2264156341553,0.198689684271812,0.374181121587753,0.625818908214569,1.0,3.41524338722229,-0.410823136568069,130.41911315918,218.126312255859
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.820307731628418,-0.0730408281087875,0.487145364284515,-137.633758544922,171.124084472656,55.0062561035156,0.0407510288059711,38.1025276184082,-25.6577301025391,14.3149919509888,63.1221733093262,-48.3478889465332,308.757843017578,-9.01302909851074,39.9727210998535,288.157135009766,68.3908843994141,23.4963436126709,60.1123466491699,10.4856557846069,0.398723244667053,5.02856016159058,2.0,0.179692268371582,14.3302431106567,0.248984649777412,0.445766061544418,0.554233968257904,1.0,3.25525784492493,-0.391807228326797,156.58837890625,194.69091796875
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,1.0,-0.0108650019392371,0.341811537742615,-32.1536521911621,116.457458496094,25.1154079437256,0.0275213308632374,193.275360107422,-3.70177817344666,9.37670040130615,0.0,-10.954963684082,148.611114501953,-1.26122045516968,13.0784788131714,340.706634521484,90.9656066894531,23.841516494751,39.6778297424316,13.118483543396,0.134284555912018,3.19470405578613,0.0,0.0,1.68922734260559,0.142807096242905,0.216361030936241,0.783638954162598,0.0,2.18615651130676,-0.0943734273314476,73.7156372070312,266.990997314453
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.882047057151794,-0.033543523401022,0.650757014751434,-59.7110061645508,244.703399658203,27.7352123260498,0.0349145494401455,228.512420654297,-12.6133327484131,13.1288776397705,44.3537178039551,-22.4530601501465,304.414398193359,-4.74297666549683,25.7422103881836,331.675109863281,113.662467956543,21.92551612854,92.0155334472656,15.9924840927124,0.385390371084213,4.93683671951294,2.0,0.117952965199947,0.713406205177307,0.352478742599487,0.19615039229393,0.803849577903748,0.0,2.91535019874573,-0.158793687820435,73.7582092285156,302.270629882812
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.845114231109619,-0.0433149226009846,0.65318101644516,-82.1530075073242,292.480346679688,43.9686698913574,0.0266097094863653,251.392578125,-19.3954887390137,11.9152536392212,69.3544998168945,-36.7863426208496,374.633361816406,-8.68488121032715,31.3107414245605,378.423919677734,156.536834716797,26.3526878356934,130.966384887695,20.3653125762939,0.377485722303391,5.33539342880249,2.0,0.154885768890381,4.63340711593628,0.308752775192261,0.21928907930851,0.780710935592651,0.0,2.26239705085754,-0.183467984199524,98.1929168701172,349.585510253906
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,1.0,-0.06366977840662,0.246163994073868,-149.2294921875,97.402946472168,94.7326354980469,0.0265827998518944,-83.1475830078125,-25.1930599212646,10.5183658599854,0.0,-59.0475997924805,246.632446289062,-9.96846961975098,35.71142578125,395.683166503906,61.8325347900391,18.6351718902588,38.5407066345215,6.88482809066772,0.203294321894646,4.161940574646,0.0,0.0,9.14176559448242,0.203030183911324,0.605068385601044,0.394931614398956,0.0,1.48132598400116,-0.377143889665604,239.415374755859,156.267791748047
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,1.0,-0.0578329600393772,0.168204873800278,-54.6859245300293,65.5355987548828,69.0511245727539,0.0213095713406801,35.161979675293,-22.5327472686768,8.30258750915527,0.0,-21.3066062927246,120.221527099609,-8.7791576385498,30.835334777832,389.617736816406,82.7508544921875,15.3807582855225,25.5338325500488,9.13924217224121,0.464115828275681,3.23483514785767,0.0,0.0,34.4360733032227,0.147976875305176,0.454876303672791,0.545123696327209,0.0,3.67947173118591,-0.1403578966856,177.227874755859,212.389862060547
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.791298031806946,-0.0613588467240334,0.41756871342659,-68.8940963745117,138.418914794922,36.5166091918945,0.0358362533152103,111.168266296387,-20.3397064208984,11.879280090332,69.1821594238281,-22.8375492095947,207.313018798828,-6.74236392974854,32.2189865112305,262.305603027344,73.3675308227539,18.8895511627197,45.8841781616211,9.93044853210449,0.470096230506897,3.93783593177795,2.0,0.208701997995377,19.8675060272217,0.255195647478104,0.33231920003891,0.66768079996109,0.0,1.5409072637558,-0.207832992076874,110.15975189209,221.328018188477
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.898113012313843,-0.0440099202096462,0.315726190805435,-29.0111484527588,87.1027069091797,19.0161647796631,0.0402603559195995,138.022537231445,-12.1414794921875,11.107048034668,28.1086387634277,-8.00361061096191,116.11385345459,-3.34959769248962,23.2485275268555,247.771881103516,57.0938949584961,11.8427581787109,24.0299396514893,8.47524166107178,0.838823616504669,3.06421804428101,1.0,0.101887002587318,23.5781898498535,0.210752800107002,0.249850869178772,0.750149130821228,0.0,6.21948623657227,-0.105158373713493,68.9289855957031,206.951538085938
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.859155058860779,-0.0412199050188065,1.2182639837265,-280.283355712891,824.332275390625,116.173728942871,0.0317002199590206,333.263397216797,-27.891242980957,21.4497947692871,95.3020324707031,-189.65234375,1104.61560058594,-18.8724708557129,49.3410377502441,581.342956542969,341.674743652344,46.0374450683594,557.780334472656,29.7985534667969,0.19098873436451,14.5138969421387,4.0,0.140844941139221,1.92545640468597,0.179609343409538,0.25373837351799,0.746261656284332,0.0,0.745598316192627,-0.41422513127327,171.690811157227,504.954223632812
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.731529593467712,-0.0727077573537827,0.643900275230408,-168.0712890625,293.867279052734,75.7834854125977,0.0515567176043987,124.283988952637,-33.1828231811523,23.5297813415527,122.526237487793,-76.705436706543,461.938568115234,-15.1441879272461,56.7126045227051,333.860107421875,132.505004882812,23.2115516662598,134.117004394531,11.1864490509033,0.311341047286987,10.7386703491211,3.0,0.26847043633461,4.82345151901245,0.289427250623703,0.36383906006813,0.636160969734192,0.0,1.69299006462097,-0.368265390396118,166.051177978516,290.335174560547
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.748613655567169,-0.0670866370201111,1.15189146995544,-343.975799560547,604.763000488281,99.9375152587891,0.024308105930686,144.315582275391,-35.2216491699219,12.7621774673462,131.982177734375,-180.59326171875,948.73876953125,-18.4919757843018,47.9838256835938,393.03515625,175.705703735352,31.7538948059082,317.511047363281,27.0001049041748,0.167289659380913,6.70036458969116,7.0,0.251386344432831,1.96762263774872,0.197788462042809,0.362561136484146,0.637438893318176,0.0,0.335889756679535,-0.655170381069183,190.350875854492,334.666473388672
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.803086698055267,-0.10159607231617,0.417208671569824,-224.283767700195,140.189880371094,69.4797668457031,0.032912615686655,-77.5285491943359,-34.1381721496582,11.059250831604,66.1665191650391,-75.3635177612305,364.4736328125,-11.4710607528687,45.1974220275879,269.852081298828,43.4287300109863,18.9819641113281,47.1064033508301,9.61803531646729,0.278384417295456,3.71611380577087,1.0,0.19691327214241,5.39500617980957,0.385559141635895,0.615363478660583,0.384636521339417,1.0,0.0,-0.667474269866943,206.773574829102,129.245025634766
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.768532633781433,-0.0954728648066521,0.394215643405914,-218.080108642578,147.507797241211,83.5192260742188,0.0535485669970512,-72.2310028076172,-35.7240791320801,20.0368270874023,86.6105575561523,-81.601318359375,365.587890625,-13.3672533035278,55.7609062194824,287.569915771484,56.4917945861816,21.9159641265869,55.1945343017578,6.30603504180908,0.352715224027634,7.49738931655884,2.0,0.231467351317406,8.58841419219971,0.224617183208466,0.596518933773041,0.403481066226959,2.0,6.50937986373901,-0.582820653915405,223.20573425293,150.974731445312
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.909086585044861,-0.0318600609898567,0.387077003717422,-13.9807615280151,93.7976837158203,7.61707735061646,0.0409487634897232,179.455917358398,-7.72042751312256,9.92282962799072,22.0304183959961,-3.3878607749939,107.778442382812,-1.87083745002747,17.6432571411133,220.292633056641,51.1033821105957,12.3811368942261,22.729341506958,9.17886257171631,0.741925239562988,2.40453028678894,1.0,0.0909134224057198,16.3449230194092,0.265783756971359,0.129717603325844,0.870282411575317,1.0,4.78606081008911,-0.0576947256922722,31.4335651397705,210.88948059082
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.840847611427307,-0.0627888962626457,0.378958821296692,-93.5109634399414,133.983047485352,51.3816680908203,0.039769995957613,62.8989486694336,-22.1993713378906,14.0609073638916,56.2692222595215,-33.0613327026367,227.494003295898,-7.84871387481689,36.2602806091309,297.286468505859,73.6199493408203,19.9695510864258,47.3704643249512,8.07244873046875,0.560090601444244,4.9713134765625,0.0,0.15915235877037,19.5715637207031,0.338468432426453,0.411048024892807,0.588951945304871,1.0,7.2180609703064,-0.264487236738205,145.328369140625,208.227310180664
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.810716509819031,-0.0901346057653427,0.469889461994171,-174.39094543457,156.21760559082,58.3013229370117,0.0459671840071678,-18.2748889923096,-29.9657974243164,15.2820692062378,62.9284400939941,-57.9773292541504,330.608551025391,-9.96231174468994,45.2478675842285,269.527648925781,52.2257232666016,19.1667575836182,51.9354934692383,7.15524196624756,0.360040187835693,5.08061695098877,1.0,0.189283475279808,11.9556226730347,0.219104617834091,0.527484655380249,0.472515344619751,2.0,1.7691707611084,-0.524553298950195,175.365478515625,157.090591430664
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.715774118900299,-0.0664335191249847,0.591366767883301,-34.7926712036133,156.899993896484,12.7765703201294,0.071058876812458,169.006042480469,-17.6259803771973,18.8531684875488,75.4101257324219,-9.23110675811768,191.692657470703,-4.67648220062256,36.4791488647461,189.907440185547,57.6168441772461,10.0895509719849,41.6283264160156,6.9924488067627,0.545916140079498,5.00207710266113,2.0,0.284225910902023,15.0340185165405,0.290357887744904,0.181502357125282,0.818497657775879,2.0,7.91351938247681,-0.131135940551758,48.1557655334473,217.161804199219
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.9024298787117,-0.0311820525676012,0.629744291305542,-94.906135559082,260.789611816406,45.7580718994141,0.0385176725685596,193.130355834961,-12.9131078720093,15.9509334564209,40.4057235717773,-39.3025131225586,355.695739746094,-5.34757423400879,28.8640403747559,373.714141845703,125.737190246582,30.8306884765625,107.998161315918,17.4913120269775,0.453823357820511,6.60559844970703,1.0,0.0975701212882996,9.51233959197998,0.24506214261055,0.266818284988403,0.733181715011597,1.0,4.7653021812439,-0.229175508022308,110.494758605957,303.625122070312
-InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.77570116519928,-0.0566209368407726,1.10835134983063,-177.466201782227,588.863403320312,65.3693695068359,0.0308236852288246,285.221893310547,-30.0825176239014,16.376522064209,119.169227600098,-94.2872085571289,766.32958984375,-15.9827423095703,46.4590377807617,412.127471923828,216.906814575195,37.6638603210449,312.861175537109,27.6121406555176,0.216476455330849,8.70079231262207,4.0,0.224298819899559,0.99256557226181,0.198368266224861,0.231579467654228,0.768420517444611,0.0,1.07924568653107,-0.334024667739868,123.037406921387,408.25927734375
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.898936986923218,-0.0282538272440434,1.25555551052094,-155.571716308594,749.756530761719,61.2764015197754,0.0273438170552254,391.922149658203,-16.8718090057373,16.3283958435059,60.3498954772949,-92.8998413085938,905.328247070312,-10.0750217437744,33.2002029418945,536.801330566406,295.313201904297,45.9614105224609,447.718048095703,43.7025871276855,0.186916083097458,9.75052165985107,4.0,0.101062998175621,0.888967394828796,0.299379050731659,0.171840131282806,0.828159868717194,0.0,0.725660681724548,-0.26052314043045,102.614547729492,494.536712646484
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.985889792442322,-0.0169464461505413,0.564525127410889,-75.3457870483398,244.969345092773,44.293342590332,0.0326347015798092,229.793212890625,-7.35372018814087,14.1614627838135,6.12295579910278,-32.6954612731934,320.315155029297,-3.19106435775757,21.5151824951172,427.815826416016,144.009536743164,27.7371025085449,106.301704406738,17.2208976745605,0.467953950166702,6.14520835876465,0.0,0.0141101833432913,2.86526155471802,0.102309085428715,0.235223934054375,0.764776051044464,0.0,0.579146921634674,-0.17363229393959,102.072792053223,331.865997314453
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.836755633354187,-0.0717399418354034,0.557003617286682,-275.79541015625,264.549224853516,115.136528015137,0.0357423238456249,-9.88515186309814,-34.0729293823242,16.9758396148682,77.5330047607422,-130.989196777344,540.344604492188,-16.1829605102539,51.048770904541,397.417633056641,110.441566467285,29.869930267334,125.647811889648,15.0720701217651,0.294774770736694,8.06268501281738,3.0,0.163244336843491,10.342456817627,0.19381158053875,0.510406494140625,0.489593505859375,1.0,4.28322172164917,-0.580682277679443,242.417892456055,232.532730102539
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.792963206768036,-0.0686862915754318,0.511705040931702,-71.6825714111328,195.159713745117,39.0750770568848,0.0586295090615749,176.482803344727,-26.1963329315186,22.360767364502,78.9619674682617,-27.3390884399414,266.84228515625,-9.99104595184326,48.5571022033691,302.429046630859,106.384033203125,14.1479301452637,74.4321594238281,9.61207008361816,0.471571564674377,8.52819633483887,2.0,0.207036778330803,18.6944980621338,0.16896003484726,0.268632739782333,0.731367290019989,2.0,6.86249446868896,-0.1879503428936,102.454109191895,278.936920166016
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.977041006088257,-0.0124346641823649,0.480091899633408,-27.1737442016602,170.913284301758,17.3858661651611,0.0230157356709242,258.328094482422,-4.42675542831421,8.19362926483154,8.17343425750732,-9.67388534545898,198.087036132812,-1.57593011856079,12.6203842163086,347.827758789062,109.350975036621,25.550687789917,60.8453330993652,19.4073123931885,0.662963390350342,2.91694164276123,1.0,0.0229590088129044,5.41868734359741,0.115164667367935,0.137180835008621,0.862819135189056,0.0,0.0,-0.0763304904103279,48.836540222168,307.164642333984
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,1.0,-0.0790989995002747,0.220548272132874,-55.2199554443359,63.6642951965332,38.7040367126465,0.0214879363775253,20.5037689208984,-22.8330154418945,6.20278882980347,0.0,-15.9400005340576,118.884246826172,-6.59106397628784,29.0358028411865,288.663757324219,44.6227340698242,16.7343444824219,18.3775749206543,9.58565616607666,0.421117931604385,1.79052042961121,0.0,0.0,27.6873455047607,0.121619291603565,0.464485019445419,0.535514950752258,0.0,2.97834777832031,-0.191295072436333,134.080001831055,154.583770751953
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.940473616123199,-0.0204095002263784,0.411772042512894,-30.8072147369385,145.264022827148,21.7754154205322,0.030631897971034,229.326614379883,-7.20001792907715,10.8062534332275,20.999584197998,-10.8681001663208,176.071243286133,-2.54000639915466,18.0062713623047,331.778198242188,102.676750183105,22.5147228240967,51.245922088623,13.3452768325806,0.522183895111084,3.81220602989197,1.0,0.0595263764262199,10.9656438827515,0.167834520339966,0.174970164895058,0.825029850006104,0.0,3.66828918457031,-0.0873275324702263,61.7255859375,291.052185058594
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.881255328655243,-0.0429263226687908,0.51507967710495,-69.136116027832,178.477905273438,33.5235366821289,0.0429968163371086,153.01042175293,-14.8742046356201,14.8986310958862,41.1456680297852,-23.9560394287109,247.614013671875,-5.15399265289307,29.772834777832,305.359771728516,86.54248046875,21.1235160827637,61.843563079834,13.118483543396,0.527730345726013,5.16245651245117,1.0,0.118744656443596,11.2418117523193,0.296375304460526,0.279209196567535,0.720790803432465,1.0,5.88111686706543,-0.199523895978928,96.7475051879883,249.757919311523
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.0,-0.0472781807184219,0.245114952325821,-83.4777221679688,81.0533142089844,55.4785003662109,0.0316893942654133,-4.87256908416748,-15.6336994171143,10.4788808822632,0.0,-27.6039714813232,164.531036376953,-5.16966867446899,26.1125793457031,330.674713134766,53.8672637939453,16.5979652404785,26.802282333374,6.72203493118286,0.254671931266785,3.46510076522827,0.0,0.0,11.4956359863281,0.254047274589539,0.507367610931396,0.492632389068604,0.0,1.67778337001801,-0.25244665145874,167.773635864258,162.901062011719
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.868837475776672,-0.0379548594355583,0.641176164150238,-69.4427032470703,288.526977539062,39.2824440002441,0.0240048803389072,275.406402587891,-17.0795516967773,10.8021106719971,59.0226707458496,-31.248966217041,357.969696044922,-7.68573760986328,27.8816623687744,390.973754882812,163.214340209961,37.5562400817871,129.83610534668,25.8037605285645,0.330121904611588,4.86091136932373,1.0,0.131162539124489,19.484676361084,0.144771233201027,0.193990454077721,0.806009531021118,0.0,1.60715961456299,-0.154318332672119,87.2950134277344,362.701416015625
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.698817551136017,-0.0865580141544342,0.728441953659058,-140.357040405273,249.864898681641,42.3197555541992,0.052942905575037,96.2595596313477,-29.6905059814453,18.1600933074951,103.309425354004,-48.1442604064941,390.221954345703,-10.1842231750488,47.8505973815918,239.703353881836,75.3380126953125,21.8203449249268,85.7068557739258,11.6196556091309,0.314166814088821,6.22914409637451,1.0,0.301182448863983,8.45502281188965,0.191778019070625,0.359685182571411,0.640314817428589,1.0,3.22007465362549,-0.409188956022263,123.376609802246,219.636169433594
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.837711215019226,-0.0865857750177383,0.363830119371414,-226.802169799805,148.354141235352,100.516418457031,0.0410046577453613,-85.265007019043,-35.3059234619141,16.7199211120605,66.1743240356445,-92.4800872802734,375.156311035156,-14.3962240219116,52.0258445739746,341.582305908203,65.7490463256836,19.4371719360352,60.4923820495605,6.88482809066772,0.38908514380455,6.8176589012146,0.0,0.162288784980774,10.925573348999,0.236822351813316,0.604553818702698,0.395446211099625,1.0,9.02155017852783,-0.556219458580017,246.510818481445,161.245803833008
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.925408601760864,-0.0328862890601158,0.444655120372772,-79.1337738037109,161.701950073242,43.4535140991211,0.0424435660243034,124.676261901855,-11.9593296051025,15.4349002838135,27.1256885528564,-28.777551651001,240.835723876953,-4.34909391403198,27.394229888916,336.531341552734,88.7929153442383,26.4611377716064,58.8040504455566,11.158863067627,0.398590117692947,5.61300992965698,1.0,0.0745914056897163,10.8120317459106,0.126062422990799,0.328579872846603,0.671420097351074,0.0,3.52220273017883,-0.217605516314507,119.490379333496,244.166641235352
-InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,,,,,,,60.9994812011719,,23.3225193023682,,,4.0,,,,,,1.0,,,,
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.930720031261444,-0.0341106355190277,0.380738794803619,-62.8592109680176,126.460136413574,36.6291580200195,0.0371119193732738,111.582206726074,-11.3296451568604,12.3265027999878,23.0109233856201,-20.8783130645752,189.319351196289,-3.76307439804077,23.6561489105225,309.133148193359,73.6905212402344,20.216344833374,42.0029830932617,10.6616563796997,0.604933142662048,4.09417486190796,0.0,0.0692799463868141,13.920069694519,0.138233885169029,0.332027405500412,0.66797262430191,0.0,0.986830174922943,-0.189252853393555,110.28092956543,221.863128662109
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.726188898086548,-0.0660185441374779,0.782923519611359,-238.390243530273,338.644775390625,77.2923278808594,0.0503315255045891,75.1496505737305,-28.5555820465088,21.7703380584717,118.43391418457,-103.113021850586,577.035034179688,-12.3513975143433,50.3259201049805,314.104888916016,109.797470092773,31.953929901123,146.477005004883,13.8060703277588,0.269535571336746,9.4165153503418,1.0,0.27381107211113,5.18134498596191,0.225494459271431,0.413129568099976,0.586870431900024,1.0,0.255293875932693,-0.551141858100891,178.694564819336,253.844223022461
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.715085089206696,-0.10135155916214,0.574457943439484,-212.572219848633,214.150238037109,69.2279815673828,0.0423486791551113,1.37856197357178,-37.7825050354004,15.7870216369629,106.212478637695,-79.2440795898438,426.722473144531,-14.084813117981,53.5695266723633,266.574157714844,69.7418899536133,24.2035503387451,79.8323440551758,11.8164491653442,0.311620384454727,5.88519048690796,1.0,0.284914940595627,9.39819526672363,0.190625265240669,0.498151004314423,0.501848995685577,1.0,2.52177858352661,-0.570224940776825,185.704040527344,187.082595825195
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.742153584957123,-0.0812726989388466,0.703579843044281,-138.76872253418,258.212585449219,47.0814208984375,0.0379230566322803,110.422561645508,-29.826940536499,13.9176959991455,94.6291885375977,-50.9278793334961,396.981292724609,-10.9464359283447,43.7446365356445,272.369079589844,87.6063079833984,24.9139308929443,94.7635726928711,13.8060703277588,0.332659155130386,5.10777044296265,1.0,0.257846415042877,11.2737684249878,0.201584324240685,0.349559843540192,0.650440156459808,1.0,1.46270227432251,-0.378118187189102,128.287857055664,238.710418701172
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,1.0,-0.0680654942989349,0.179353967308998,-66.3063125610352,67.9079513549805,70.8231887817383,0.0292602945119143,4.51829767227173,-25.7713184356689,11.0786876678467,0.0,-25.1052474975586,134.214263916016,-9.7576732635498,36.8500061035156,378.625305175781,72.5339279174805,12.3071718215942,25.7116680145264,5.21282815933228,0.476484477519989,4.19467163085938,0.0,0.0,36.1017227172852,0.231378927826881,0.49403327703476,0.50596672296524,0.0,11.6038112640381,-0.175123825669289,187.053497314453,191.571792602539
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.898925125598907,-0.034821268171072,0.571675598621368,-33.0289535522461,221.387252807617,19.4695491790771,0.0340378507971764,286.710052490234,-13.4848937988281,13.1815071105957,39.1422805786133,-12.7908010482788,254.416198730469,-5.22216367721558,26.6664009094238,348.117980957031,130.500961303711,24.7554817199707,85.7344818115234,17.9245185852051,0.502277791500092,5.10467386245728,1.0,0.101074866950512,19.6602993011475,0.179938569664955,0.12982252240181,0.870177507400513,1.0,4.14381456375122,-0.0852887704968452,50.2751045227051,336.985168457031
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.936751365661621,-0.0299826879054308,0.421864807605743,-58.7305679321289,142.22688293457,33.21826171875,0.0421718917787075,140.078536987305,-10.1083192825317,14.2177696228027,21.3235607147217,-19.8003387451172,200.957458496094,-3.40790414810181,24.3260898590088,315.814971923828,80.4441375732422,19.4211368560791,47.9501647949219,9.17886257171631,0.507396936416626,4.79335832595825,1.0,0.0632486566901207,10.8195085525513,0.208197668194771,0.292253732681274,0.707746267318726,1.0,4.76235485076904,-0.17420306801796,98.5299987792969,238.608551025391
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.804757297039032,-0.0647705569863319,0.502922296524048,-96.1105804443359,170.350189208984,41.382942199707,0.0411188639700413,94.3722076416016,-21.9391288757324,13.9278106689453,66.1327438354492,-32.5546417236328,266.460754394531,-7.431236743927,35.8669395446777,272.587951660156,73.348762512207,21.9831371307373,57.7011337280273,10.1368627548218,0.384555906057358,4.71763753890991,2.0,0.195242702960968,8.0075569152832,0.202815592288971,0.36069318652153,0.639306843280792,1.0,0.612314581871033,-0.28374582529068,122.174240112305,216.546447753906
-InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.837252557277679,-0.0351695083081722,0.952345371246338,-142.437057495117,475.729034423828,57.4973983764648,0.0413592047989368,269.330078125,-17.5683708190918,20.6603355407715,81.2979125976562,-71.1521759033203,618.166076660156,-8.7760009765625,38.2287063598633,418.236236572266,192.036972045898,35.159481048584,237.64289855957,21.8205184936523,0.262967467308044,10.3205432891846,2.0,0.162747457623482,6.04363536834717,0.228908434510231,0.230418756604195,0.769581258296967,1.0,1.2094087600708,-0.285139799118042,115.102043151855,384.432098388672
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.616743505001068,-0.0968645885586739,0.843963444232941,-209.822296142578,336.122680664062,60.9608688354492,0.0527470149099827,92.1361312866211,-38.5779571533203,21.0073890686035,152.638381958008,-83.5652694702148,545.945007324219,-15.3643226623535,59.5853462219238,245.628494262695,97.6556396484375,22.6223430633545,133.86653137207,11.6196556091309,0.262844502925873,8.36654663085938,2.0,0.383256524801254,9.22963809967041,0.215590640902519,0.384328663349152,0.615671336650848,2.0,1.86450958251953,-0.526838421821594,153.065368652344,245.201507568359
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.937464535236359,-0.027496000751853,0.383359789848328,-32.9978637695312,127.469429016113,22.7351722717285,0.0317544117569923,195.755554199219,-9.14258480072021,10.5585327148438,20.7934169769287,-10.9719867706299,160.46728515625,-3.03996443748474,19.7011184692383,311.712585449219,87.825065612793,15.4747228622437,42.384349822998,11.3652772903442,0.679154396057129,3.5107753276825,1.0,0.0625354647636414,14.1219396591187,0.245661273598671,0.205636069178581,0.794363915920258,1.0,5.55952453613281,-0.0992399007081985,68.3752288818359,264.130767822266
-InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,,,,,,,40.8579635620117,,7.38203477859497,,,2.0,,,,,,0.0,,,,
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.88288289308548,-0.0868775695562363,0.309991598129272,-182.745712280273,124.90355682373,96.4364166259766,0.0377140156924725,-75.7553863525391,-35.0051956176758,15.1959428787231,47.1894798278809,-73.632926940918,307.649261474609,-14.1044912338257,50.2011413574219,355.736145019531,65.9126358032227,20.6731719970703,50.3268432617188,7.00682783126831,0.389370679855347,6.1228346824646,1.0,0.11711709946394,18.3741989135742,0.198769107460976,0.594006657600403,0.405993342399597,0.0,8.63265895843506,-0.453547030687332,239.34049987793,163.585113525391
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.845924079418182,-0.0468031503260136,0.748559415340424,-149.388458251953,320.805847167969,58.354133605957,0.0425904616713524,156.240447998047,-20.0581588745117,18.2527503967285,66.0314254760742,-64.0225601196289,470.194305419922,-8.59621047973633,38.3109092712402,362.532867431641,125.313209533691,25.8787231445312,137.485916137695,14.2392768859863,0.284440249204636,7.82247686386108,3.0,0.154075890779495,1.59580540657043,0.267242729663849,0.31771644949913,0.682283580303192,1.0,1.66407573223114,-0.348578900098801,136.161926269531,292.402374267578
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.607371807098389,-0.098750539124012,0.656068444252014,-186.079895019531,232.171203613281,55.7161102294922,0.0690983608365059,38.9978981018066,-34.9460983276367,24.4527072906494,138.944305419922,-65.8504409790039,418.251098632812,-12.3668165206909,59.3988037109375,214.93830871582,69.5167922973633,19.6915512084961,82.1613540649414,7.65244913101196,0.304292470216751,8.65338802337646,2.0,0.392628222703934,7.8253116607666,0.185684844851494,0.444899946451187,0.55510002374649,3.0,3.55729341506958,-0.525823771953583,157.442352294922,196.44026184082
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.898486256599426,-0.0318910367786884,0.5886150598526,-42.3152618408203,255.953353881836,26.825532913208,0.0239615309983492,311.458801269531,-13.8674974441528,10.4194316864014,44.1422386169434,-18.4003658294678,298.268615722656,-6.03014183044434,24.2869281768799,390.697723388672,162.26025390625,31.7378597259521,111.298751831055,22.8221397399902,0.436604499816895,4.53078508377075,1.0,0.101513758301735,19.2726993560791,0.188902601599693,0.141869634389877,0.8581303358078,0.0,0.421791970729828,-0.0973122641444206,61.6905860900879,373.149383544922
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.892524778842926,-0.0883640348911285,0.294344305992126,-192.287673950195,121.829116821289,104.869972229004,0.0230548549443483,-92.8406219482422,-36.5738754272461,9.54240417480469,44.4839859008789,-79.5878677368164,314.116790771484,-15.1379270553589,46.1162796020508,369.416015625,66.4432373046875,24.7559642791748,50.4250717163086,7.68403482437134,0.38729339838028,3.94960141181946,1.0,0.107475198805332,17.2283554077148,0.212869361042976,0.612153470516205,0.387846559286118,0.0,0.241000354290009,-0.464575201272964,253.370315551758,160.529693603516
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,1.0,-0.0531286410987377,0.230253115296364,-87.0778656005859,84.3664855957031,68.1888732910156,0.0265775099396706,-5.79470014572144,-19.4667377471924,9.73820114135742,0.0,-31.9059886932373,171.444351196289,-7.1327600479126,29.2049388885498,366.407592773438,66.0656509399414,20.680757522583,30.9125213623047,7.39924192428589,0.273102194070816,3.56815075874329,0.0,0.0,19.9782543182373,0.208355635404587,0.507907450199127,0.492092549800873,0.0,6.04140853881836,-0.237653002142906,186.101135253906,180.306442260742
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.861980557441711,-0.0789870247244835,0.357179909944534,-139.396224975586,126.027542114258,65.3834838867188,0.0423407293856144,-17.7716369628906,-27.8698215484619,14.9395236968994,48.698860168457,-49.1846351623535,265.423767089844,-9.8336009979248,42.8093452453613,304.141632080078,59.1129302978516,19.1599655151367,44.4676208496094,7.68003511428833,0.39520263671875,5.27126884460449,1.0,0.138019472360611,19.2459163665771,0.202089697122574,0.52518367767334,0.47481632232666,0.0,6.65415477752686,-0.395068675279617,185.306060791016,167.534423828125
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.895035207271576,-0.0335543528199196,0.842278361320496,-34.7840690612793,296.603912353516,13.0162563323975,0.0548261478543282,278.219146728516,-11.8159894943237,19.3067398071289,36.9628028869629,-12.2490272521973,331.387969970703,-4.16093873977661,31.1227283477783,315.181945800781,110.989669799805,23.8618946075439,104.447509765625,18.3781051635742,0.349363148212433,6.79876708984375,3.0,0.104964792728424,6.57505083084106,0.129669025540352,0.104964792728424,0.895035207271576,2.0,1.90471351146698,-0.0987777560949326,36.9628028869629,315.181945800781
-InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,31.6251010894775,,17.9448986053467,,,0.0,,,,,,0.0,,,,
-InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.910260200500488,-0.0204789191484451,1.13113605976105,-108.663963317871,668.615661621094,48.8462982177734,0.0383136160671711,425.828735351562,-12.1051092147827,22.647216796875,53.0452995300293,-64.2313766479492,777.279663085938,-7.15534210205078,34.752326965332,538.055725097656,300.554107666016,58.6729621887207,395.219390869141,37.1690368652344,0.293146342039108,13.3867931365967,1.0,0.0897398293018341,5.77714443206787,0.160423412919044,0.139800354838371,0.860199630260468,1.0,5.34818410873413,-0.183833166956902,82.6361236572266,508.464874267578
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.80887770652771,-0.0581820495426655,0.761742532253265,-169.989166259766,316.866729736328,60.4167976379395,0.0387006029486656,125.494148254395,-24.2023448944092,16.0985279083252,79.502326965332,-70.7114410400391,486.855895996094,-10.0675992965698,40.3008728027344,336.473846435547,112.619369506836,24.9139308929443,131.809005737305,13.8060703277588,0.307228475809097,6.69660377502441,2.0,0.191122323274612,10.2631845474243,0.252720803022385,0.3491570353508,0.6508429646492,1.0,1.85976850986481,-0.408651202917099,145.241012573242,270.735168457031
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.758933365345001,-0.0887076258659363,0.301928818225861,-71.8213729858398,78.4278182983398,32.2531929016113,0.0610461756587029,11.4214487075806,-23.0423374176025,15.8571100234985,62.6184959411621,-18.6560325622559,150.24919128418,-5.98538494110107,38.8994483947754,197.137496948242,35.2199821472168,8.74917221069336,20.3720951080322,4.37282800674438,0.662332355976105,4.11897945404053,1.0,0.241066604852676,24.9173278808594,0.364921301603317,0.478015035390854,0.521984934806824,1.0,9.12227153778076,-0.276495546102524,124.167266845703,135.588714599609
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.916914701461792,-0.0439333058893681,0.497652500867844,-172.021255493164,235.739639282227,94.6649932861328,0.0418331325054169,74.0228118896484,-20.8113536834717,19.8164939880371,39.3577919006348,-81.4870452880859,407.760894775391,-9.85840702056885,40.6278457641602,434.345550537109,129.729843139648,30.3499298095703,111.670654296875,11.8900699615479,0.33417209982872,9.38713932037354,1.0,0.0830853134393692,13.1522750854492,0.224007546901703,0.421867966651917,0.578132033348083,0.0,5.1003885269165,-0.36314132809639,199.840255737305,273.863067626953
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.845359802246094,-0.0780625268816948,0.216226801276207,-195.048843383789,89.5002517700195,117.439880371094,0.03779636323452,-153.535919189453,-32.3115158081055,15.6446094512939,64.008415222168,-80.7343063354492,284.549102783203,-13.3743305206299,47.9561233520508,349.909973144531,53.888542175293,22.512378692627,37.0457992553711,7.14962100982666,0.518916308879852,6.47559118270874,0.0,0.154640182852745,12.827431678772,0.316302448511124,0.685466408729553,0.314533591270447,1.0,12.4271297454834,-0.471225380897522,283.727142333984,130.19123840332
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.0,-0.021772027015686,0.239916756749153,-33.8410758972168,62.1519355773926,23.6588001251221,0.0399861261248589,76.4024887084961,-5.64017963409424,10.3586559295654,0.0,-8.76674270629883,95.9930114746094,-1.46112382411957,15.9988355636597,259.056243896484,43.451343536377,14.5607576370239,16.1008472442627,6.559241771698,0.16666667163372,2.68347454071045,0.0,0.0,2.26430296897888,0.16666667163372,0.352536886930466,0.647463142871857,0.0,5.40515375137329,-0.130632162094116,91.3268814086914,167.729370117188
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.750411033630371,-0.0945222228765488,0.349415510892868,-59.0588989257812,95.7261810302734,28.6373844146729,0.053351067006588,64.8990325927734,-25.8953914642334,14.6161050796509,68.3776092529297,-16.1798267364502,154.785079956055,-7.09432411193848,40.5114974975586,205.583267211914,46.417179107666,9.83596515655518,26.2252292633057,5.88603496551514,0.697343468666077,4.00424098968506,1.0,0.249588951468468,25.0826110839844,0.371335417032242,0.381554216146469,0.618445813655853,1.0,12.03453540802,-0.215574204921722,104.530921936035,169.429946899414
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.895220458507538,-0.0406714268028736,0.684284210205078,-146.230041503906,305.229736328125,64.4463195800781,0.0359554179012775,157.09684753418,-18.141773223877,16.0381641387939,46.7376289367676,-65.2269287109375,451.459777832031,-8.09226322174072,34.1799354553223,399.319305419922,134.520462036133,28.9655151367188,136.149841308594,15.9924840927124,0.3036068379879,7.15393400192261,2.0,0.10477951914072,1.91084957122803,0.285148501396179,0.323904931545258,0.676095068454742,0.0,0.699467778205872,-0.327828198671341,144.480041503906,301.576904296875
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,1.0,-0.111067913472652,0.0100752301514149,-238.188430786133,3.58748126029968,124.904182434082,0.00280094076879323,-345.502685546875,-39.5478858947754,0.997329354286194,0.0,-84.8116149902344,241.775909423828,-14.0817928314209,40.5452156066895,356.069427490234,1.88124775886536,20.1200008392334,1.27739238739014,2.51999998092651,0.183313235640526,0.355118483304977,0.0,0.0,9.89004611968994,0.289203733205795,0.985161960124969,0.0148380436003208,0.0,0.600274443626404,-0.668938159942627,350.786041259766,5.28337335586548
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,1.0,-0.0114763434976339,0.396756768226624,-21.0025787353516,142.687698364258,16.5948791503906,0.0212308038026094,267.347900390625,-4.12729692459106,7.6353440284729,0.0,-7.55326652526855,163.690277099609,-1.48432123661041,11.762640953064,359.635192871094,112.74259185791,28.9822731018066,51.3155174255371,21.9577255249023,0.32842031121254,2.745938539505,0.0,0.0,5.92094326019287,0.0535108782351017,0.128306820988655,0.871693193912506,0.0,1.14707338809967,-0.0583996772766113,46.1436462402344,313.491546630859
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.868789315223694,-0.0416693054139614,0.626412987709045,-106.833969116211,311.916625976562,63.2571182250977,0.0233122315257788,243.865966796875,-20.7488479614258,11.6081123352051,65.3351669311523,-53.1969947814941,418.750579833984,-10.3316984176636,32.3569602966309,432.605651855469,184.687942504883,26.3526878356934,155.316009521484,20.3653125762939,0.375631362199783,5.78015279769897,2.0,0.131210714578629,4.85668992996216,0.310881644487381,0.255125552415848,0.744874477386475,0.0,1.51540529727936,-0.214551538228989,127.037422180176,370.903411865234
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.894666790962219,-0.0291089937090874,0.47398242354393,-44.9911575317383,162.277404785156,25.4440002441406,0.0295026339590549,193.735626220703,-9.96604824066162,10.1008195877075,36.0629463195801,-15.4036273956299,207.268569946289,-3.41207695007324,20.0668678283691,306.307159423828,91.7732849121094,20.6971015930176,55.5589294433594,15.3048982620239,0.643463611602783,3.45821857452393,1.0,0.105333231389523,11.6181221008301,0.347709894180298,0.217066958546638,0.782933056354523,1.0,6.26133298873901,-0.131410881876945,74.3172378540039,268.052856445312
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.6945760846138,-0.0733127444982529,0.595780909061432,-72.5084762573242,196.286529541016,29.2802925109863,0.0323540382087231,151.714248657227,-24.1536846160889,10.6593914031982,100.62525177002,-23.8887100219727,268.795013427734,-7.95769548416138,34.8130760192871,228.835678100586,79.2642059326172,20.1655158996582,64.6687393188477,14.0764837265015,0.406344592571259,3.51185274124146,2.0,0.305423945188522,14.1181240081787,0.317272663116455,0.269753813743591,0.730246186256409,1.0,1.18735778331757,-0.220082178711891,88.8733444213867,240.587585449219
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.683480978012085,-0.0855322703719139,1.00591278076172,-255.212921142578,449.738708496094,72.3674468994141,0.0448146685957909,123.372337341309,-38.2410621643066,20.0364208221436,141.514114379883,-114.104461669922,704.95166015625,-17.0973930358887,58.2774810791016,305.581024169922,127.52661895752,29.2427234649658,201.075988769531,17.1132774353027,0.199860855937004,8.95818614959717,5.0,0.316519021987915,2.55562281608582,0.186783105134964,0.362028986215591,0.637971043586731,1.0,0.769504010677338,-0.570824682712555,161.861404418945,285.233734130859
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.857868015766144,-0.0477575622498989,0.286727130413055,-43.338321685791,95.8286972045898,34.7847900390625,0.0188737437129021,126.057945251465,-15.9613265991211,6.30790138244629,47.5027465820312,-14.4843463897705,139.167022705078,-5.33452558517456,22.2692279815674,286.712951660156,76.9153289794922,16.2699298858643,32.0274543762207,11.8900699615479,0.718521237373352,2.10819959640503,1.0,0.142132014036179,34.1317329406738,0.317218124866486,0.311412274837494,0.688587725162506,0.0,0.468875855207443,-0.129671707749367,104.078872680664,230.136810302734
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.798194885253906,-0.0490988865494728,0.499378621578217,-34.8126258850098,140.412780761719,15.706995010376,0.0337019748985767,169.45100402832,-13.8053789138794,9.47615242004395,56.7425537109375,-9.78843975067139,175.225402832031,-3.88172721862793,23.2815322875977,224.432434082031,63.3523788452148,13.978343963623,39.4805603027344,11.6196556091309,0.507239401340485,2.66445708274841,2.0,0.201805129647255,4.75260305404663,0.414494305849075,0.198673412203789,0.80132657289505,0.0,3.18060994148254,-0.12381125241518,55.8619918823242,225.313003540039
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.796918392181396,-0.0352112203836441,0.579280138015747,-27.3387756347656,219.874755859375,15.9323682785034,0.0489942207932472,295.614959716797,-13.3649654388428,18.5965156555176,77.0827713012695,-10.376856803894,247.213531494141,-5.07287979125977,31.9614810943604,302.482757568359,128.137619018555,20.6971015930176,83.4568786621094,15.3048982620239,0.607556700706482,7.05859661102295,1.0,0.203081592917442,19.655668258667,0.322004318237305,0.110587701201439,0.8894122838974,1.0,14.4035053253174,-0.0720264986157417,41.9752769470215,337.590240478516
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,1.0,-0.0477608069777489,0.329910397529602,-107.138916015625,129.112213134766,69.4569931030273,0.0319301560521126,36.3992767333984,-18.6914501190186,12.4960384368896,0.0,-41.9293937683105,236.251129150391,-7.3149995803833,31.1874885559082,391.355407714844,83.7020492553711,24.0211372375488,50.5287628173828,10.2588634490967,0.278834581375122,4.8903923034668,0.0,0.0,19.444522857666,0.122726194560528,0.453495889902115,0.546504139900208,0.0,0.439991354942322,-0.273763746023178,177.478057861328,213.877334594727
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.851744532585144,-0.0393708795309067,0.62085348367691,-73.5605163574219,240.698165893555,35.1823463439941,0.0378063805401325,206.191436767578,-15.2636632919312,14.6571235656738,57.4770317077637,-28.5186157226562,314.258666992188,-5.91755676269531,29.9207878112793,330.212127685547,115.120529174805,30.8306884765625,93.3160629272461,17.4913120269775,0.444610953330994,5.68240785598755,0.0,0.148255452513695,15.7388849258423,0.268674403429031,0.234076336026192,0.765923678874969,1.0,5.93174076080322,-0.189740985631943,90.7488555908203,296.940307617188
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.914128422737122,-0.0269388370215893,0.698793828487396,-48.0672950744629,358.751129150391,31.1413516998291,0.0240117143839598,392.068756103516,-13.8300266265869,12.3272829055786,44.0852813720703,-24.6770858764648,406.818420410156,-7.10014533996582,26.1573104858398,469.300933837891,232.424057006836,37.9250335693359,184.177886962891,27.1949672698975,0.377928704023361,6.32865715026855,1.0,0.0858715772628784,16.6610946655273,0.163515761494637,0.118154168128967,0.881845831871033,0.0,0.550231456756592,-0.0936279371380806,60.6587219238281,452.727478027344
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.884396493434906,-0.0199590604752302,0.68687230348587,-24.4012184143066,255.850051879883,12.0804452896118,0.0397859290242195,307.621673583984,-7.43446350097656,14.8196868896484,43.0606422424316,-9.08910274505615,280.251281738281,-2.76923060417175,22.254150390625,329.424987792969,126.665092468262,26.8842735290527,95.3004684448242,19.6777267456055,0.525565028190613,5.52012014389038,1.0,0.115603499114513,8.51650524139404,0.278763711452484,0.087069071829319,0.912930905818939,1.0,7.48652458190918,-0.0655091553926468,32.4319763183594,340.053649902344
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.874763429164886,-0.0626952648162842,0.535046875476837,-184.254867553711,220.104278564453,77.112548828125,0.0364925637841225,36.4713134765625,-25.7911911010742,15.0120859146118,51.51904296875,-75.7976379394531,404.359161376953,-10.6098213195801,40.8032760620117,359.854797363281,92.1158905029297,23.0555515289307,90.5451431274414,11.7824487686157,0.320595443248749,6.17557954788208,2.0,0.125236555933952,3.49686431884766,0.298031270503998,0.455671340227127,0.544328689575195,0.0,2.24944353103638,-0.447901278734207,187.451263427734,223.922576904297
-InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,,,,,,,,36.5766868591309,,27.2673110961914,,,6.0,,,,,,2.0,,,,
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.846783220767975,-0.0503753647208214,0.556819200515747,-24.770435333252,136.898803710938,9.2614107131958,0.0686368569731712,170.519302368164,-12.385217666626,16.8749618530273,37.6696586608887,-6.09002494812012,161.669235229492,-3.04501247406006,29.2601795196533,208.18896484375,51.1850509643555,11.0543441772461,33.6577491760254,7.42565584182739,0.5,4.14885520935059,2.0,0.153216749429703,7.56927490234375,0.179841175675392,0.153216749429703,0.846783220767975,2.0,4.78210306167603,-0.100750729441643,37.6696586608887,208.18896484375
-InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,,,,,,,,,,,,,,,,,,30.6483097076416,,16.6116905212402,,,2.0,,,,,,1.0,,,,
-InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.955504834651947,-0.0597360320389271,0.579972624778748,-242.658004760742,276.500762939453,106.236106872559,0.0220052599906921,31.0781078338623,-28.4790325164795,10.4909629821777,21.2129669189453,-115.686714172363,519.158752441406,-13.5773210525513,38.9699935913086,455.535003662109,121.052528381348,31.8115158081055,131.821182250977,15.6304836273193,0.328552484512329,5.00154542922974,0.0,0.0444951355457306,4.36026954650879,0.200098872184753,0.467406153678894,0.532593846321106,1.0,1.58914828300476,-0.508985936641693,222.834930419922,253.913040161133
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.841017067432404,-0.0956969857215881,0.448316156864166,-221.709838867188,152.303207397461,68.4143981933594,0.0364998318254948,-63.0432891845703,-32.5104446411133,12.3998241424561,54.0101318359375,-75.3198776245117,374.013031005859,-11.0445384979248,44.910270690918,285.712646484375,46.9971580505371,18.9819641113281,51.7408638000488,9.61803531646729,0.274702072143555,4.21250247955322,1.0,0.158982962369919,5.7039041519165,0.380970895290375,0.592786371707916,0.407213628292084,1.0,0.0,-0.652619898319244,201.383026123047,138.339736938477
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.763957858085632,-0.0772110149264336,0.230635851621628,-212.952835083008,94.3817367553711,116.036407470703,0.0376535765826702,-157.880523681641,-31.5966033935547,15.408748626709,96.594108581543,-87.1454162597656,307.334564208984,-12.9300899505615,47.0053520202637,312.629943847656,51.4279022216797,26.9223785400391,38.6232757568359,11.1196212768555,0.477038651704788,6.30563020706177,1.0,0.236042112112045,10.5695343017578,0.29011145234108,0.692902326583862,0.30709770321846,1.0,3.65176200866699,-0.520382046699524,283.552276611328,125.671752929688
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.845172762870789,-0.0727711841464043,0.286230832338333,-112.538047790527,100.349563598633,64.9751281738281,0.0262156017124653,-20.0723552703857,-25.5128231048584,9.19091796875,54.2808303833008,-39.4546737670898,212.887603759766,-8.94453144073486,34.703742980957,296.308807373047,57.9379653930664,21.3607578277588,35.1815147399902,7.63924217224121,0.421857237815857,3.22224044799805,1.0,0.154827252030373,22.8987598419189,0.254720419645309,0.528626561164856,0.471373438835144,0.0,2.83575749397278,-0.32099649310112,185.330993652344,165.258636474609
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.0,-0.0620714947581291,0.18488472700119,-39.8646774291992,51.4385757446289,33.7969703674316,0.0209254771471024,35.2680435180664,-17.2695121765137,5.82188034057617,0.0,-11.0911388397217,91.3032531738281,-4.80471897125244,23.0913925170898,278.219696044922,43.6092338562012,17.6575508117676,14.311224937439,11.2224493026733,0.486536622047424,1.61976182460785,0.0,0.0,23.4125423431396,0.162756025791168,0.436618357896805,0.563381612300873,0.0,0.030710743740201,-0.143284872174263,121.475830078125,156.743881225586
-InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.845092058181763,-0.0960796251893044,0.61891382932663,-551.403015136719,381.488983154297,224.564651489258,0.0304710827767849,-112.266357421875,-59.2220039367676,18.7819061279297,95.4828567504883,-339.876342773438,932.891967773438,-36.503532409668,78.0039138793945,520.901794433594,155.365386962891,44.7255172729492,235.143951416016,14.7984838485718,0.235388368368149,11.5768795013428,0.0,0.154907912015915,7.1795482635498,0.143682554364204,0.5910684466362,0.408931583166122,2.0,1.97705948352814,-0.894576132297516,364.325500488281,252.059143066406
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.741602420806885,-0.0549126081168652,0.450044244527817,-31.611665725708,157.700088500977,20.5032749176025,0.0497242324054241,233.385757446289,-19.2419376373291,17.4238777160645,90.5451354980469,-11.0770492553711,189.311752319336,-6.7425708770752,36.6658134460449,259.865051269531,102.284019470215,14.5099296569824,55.2597160339355,10.9320697784424,0.731956720352173,6.10550451278687,1.0,0.258397549390793,34.3113594055176,0.388215303421021,0.166982054710388,0.833017945289612,1.0,16.9529438018799,-0.0902133211493492,58.5122108459473,291.897979736328
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.834082126617432,-0.055875338613987,0.58475261926651,-92.4966583251953,210.789459228516,39.6302642822266,0.039960939437151,140.599090576172,-20.1417350769043,14.404972076416,59.8094596862793,-33.3428535461426,303.2861328125,-7.26061868667603,34.5467071533203,300.666839599609,90.3129043579102,25.0767230987549,75.9846038818359,12.3232774734497,0.359585016965866,5.19265079498291,2.0,0.165917873382568,7.47700071334839,0.192894145846367,0.304981529712677,0.695018470287323,1.0,0.727951288223267,-0.25659567117691,109.938613891602,250.537689208984
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.950908064842224,-0.0477495230734348,0.90720522403717,-380.502593994141,570.321411132812,158.156021118164,0.0361914448440075,125.502746582031,-30.0180988311768,22.7520236968994,30.862024307251,-239.205810546875,950.823974609375,-18.8711032867432,52.7701225280762,597.795532226562,237.054260253906,39.7507247924805,358.536834716797,26.6932773590088,0.203916251659393,14.3032302856445,3.0,0.0490919500589371,0.383282005786896,0.197927236557007,0.400181949138641,0.599818050861359,0.0,1.25753450393677,-0.605262100696564,251.577392578125,377.080139160156
-InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.804887652397156,-0.0420627407729626,0.968080759048462,-167.462158203125,482.189361572266,63.9511375427246,0.0428288653492928,241.301406860352,-20.9509429931641,21.332540512085,97.1831130981445,-83.4108810424805,649.651489257812,-10.4354124069214,42.2834854125977,400.904815673828,184.14045715332,33.8326873779297,240.172698974609,22.707311630249,0.249498307704926,10.6254816055298,3.0,0.195112362504005,7.90123653411865,0.217183887958527,0.257772296667099,0.742227733135223,1.0,0.901578545570374,-0.336210012435913,128.393264770508,369.694671630859
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,1.0,-0.0727752670645714,0.134143576025963,-84.3202362060547,51.9615287780762,92.8363647460938,0.0461459383368492,-91.9740829467773,-28.1900482177734,17.8749771118164,0.0,-32.6620788574219,136.281768798828,-10.9196281433105,46.0650253295898,387.357543945312,57.2095108032227,10.7267932891846,20.1276893615723,2.35320711135864,0.384534329175949,6.92400789260864,0.0,0.0,31.9054126739502,0.531400680541992,0.618719875812531,0.381280124187469,0.0,29.078592300415,-0.217680633068085,239.665817260742,147.691741943359
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.925427496433258,-0.0264733787626028,0.490246027708054,-18.3348140716553,148.31510925293,10.0696420669556,0.0374742075800896,235.962890625,-8.0090446472168,11.3371477127075,22.5605621337891,-5.54686832427979,166.649917602539,-2.42299222946167,19.34619140625,279.971435546875,81.4559707641602,18.5683097839355,44.8700675964355,13.5516910552979,0.59903472661972,3.42984986305237,1.0,0.0745724812150002,13.5145606994629,0.214601278305054,0.110019937157631,0.88998007774353,1.0,4.99903297424316,-0.0606045462191105,33.284553527832,269.247436523438
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.890393078327179,-0.0381404533982277,0.286703050136566,-30.8673553466797,71.4929809570312,18.7512359619141,0.0442636981606483,98.9690704345703,-9.51079845428467,11.0377054214478,27.3318557739258,-7.69716024398804,102.360336303711,-2.37163615226746,20.5485038757324,222.030624389648,43.4304084777832,13.2339649200439,17.8276672363281,6.78603506088257,0.643164932727814,2.75238943099976,1.0,0.109606929123402,17.5788917541504,0.203332528471947,0.301555812358856,0.698444187641144,0.0,5.73062038421631,-0.123785085976124,75.1967010498047,174.165771484375
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,1.0,-0.0316838808357716,0.401433557271957,-75.0750198364258,192.900390625,64.6903228759766,0.021056579425931,211.282379150391,-15.2250165939331,10.1182928085327,0.0,-36.0757064819336,267.975402832031,-7.31605863571167,25.3433094024658,480.528778076172,166.217590332031,31.8822746276855,92.6941909790039,24.2377262115479,0.287921130657196,4.86213064193726,0.0,0.0,11.1920623779297,0.0693169757723808,0.280156373977661,0.719843626022339,0.0,0.0736048072576523,-0.156234174966812,134.623199462891,345.905578613281
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.838239669799805,-0.0804985910654068,0.461777746677399,-206.208221435547,188.162307739258,86.8162002563477,0.0287960413843393,-18.6455001831055,-32.8010597229004,11.7336311340332,65.9130859375,-84.0244369506836,394.370544433594,-13.3655710220337,44.5346908569336,341.560668945312,79.2186508178711,28.1031360626221,76.6712036132812,11.9988632202148,0.359549582004547,4.78114652633667,2.0,0.161760315299034,12.4308309555054,0.226403653621674,0.522879362106323,0.477120608091354,1.0,3.74135875701904,-0.50606507062912,213.059616088867,194.414123535156
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.7250115275383,-0.113931745290756,0.319256007671356,-220.205963134766,121.038414001465,92.7538223266602,0.04470569267869,-110.176307678223,-43.1945419311523,16.9491119384766,104.255424499512,-83.4859161376953,341.244384765625,-16.3761940002441,60.1436538696289,274.871063232422,50.9830665588379,20.5823783874512,45.8888664245605,4.77962112426758,0.396290302276611,6.42585706710815,1.0,0.274988502264023,11.1504669189453,0.242146223783493,0.645302832126617,0.354697167873383,1.0,3.36940860748291,-0.580824553966522,244.651397705078,134.475082397461
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.756453037261963,-0.108449593186378,0.575717508792877,-358.639801025391,258.253570556641,116.982833862305,0.0368741899728775,-72.9963302612305,-48.6479797363281,16.5409088134766,109.249549865723,-160.877517700195,616.893371582031,-21.8223571777344,65.1888885498047,339.327331542969,84.2383728027344,26.240758895874,115.846572875977,11.9792423248291,0.259337365627289,7.4198694229126,1.0,0.243546992540359,8.65596294403076,0.158669963479042,0.581364333629608,0.418635666370392,1.0,2.18328499794006,-0.799505770206451,260.786590576172,187.790267944336
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.808244347572327,-0.0552649237215519,0.520883142948151,-78.2170486450195,195.680160522461,40.3020172119141,0.0392426438629627,161.109222412109,-20.7613735198975,14.742283821106,72.0368499755859,-29.3837985992432,273.897216796875,-7.79942464828491,35.5036544799805,303.633117675781,100.825912475586,24.6435165405273,73.5111618041992,13.118483543396,0.49431374669075,5.53823328018188,0.0,0.191755667328835,25.0016288757324,0.298709332942963,0.285570800304413,0.714429199695587,1.0,6.40982055664062,-0.208206817507744,107.280380249023,268.389587402344
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.0,-0.11096403002739,0.175951480865479,-93.5530624389648,49.4685668945312,51.70458984375,0.018677981570363,-86.6603775024414,-31.197416305542,5.25129413604736,0.0,-26.3023414611816,143.021636962891,-8.77112007141113,36.4487113952637,281.14892578125,27.3401203155518,15.1539649963379,13.908034324646,6.72603511810303,0.336679548025131,1.47639560699463,0.0,0.0,22.1470375061035,0.192337721586227,0.654118299484253,0.345881730318069,0.0,0.0,-0.332752704620361,183.904647827148,97.244270324707
-InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,,,,,,,58.901481628418,,23.1405181884766,,,5.0,,,,,,1.0,,,,
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.769584655761719,-0.0875549018383026,0.342989236116409,-143.906478881836,120.723335266113,67.3694610595703,0.0443194806575775,-30.8350257873535,-30.8170604705811,15.599310874939,81.1002502441406,-50.6513595581055,264.629821777344,-10.8468074798584,46.4163703918457,270.873870849609,56.5163269042969,18.5261726379395,42.4914932250977,6.95382785797119,0.395281612873077,5.490553855896,1.0,0.230415359139442,16.4354705810547,0.205633968114853,0.543802976608276,0.456197023391724,0.0,7.58568668365479,-0.40885528922081,191.404571533203,160.569549560547
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.900227665901184,-0.0340966731309891,0.762136399745941,-56.1258926391602,399.564239501953,33.8533325195312,0.0313174054026604,395.123657226562,-17.8758182525635,16.4187335968018,52.3075180053711,-29.4250469207764,455.690124511719,-9.37173080444336,34.2945518493652,471.961151123047,241.004287719727,37.129825592041,209.47900390625,26.6701755523682,0.379638344049454,8.60782718658447,1.0,0.0997723564505577,19.8579406738281,0.136003583669662,0.123166799545288,0.876833200454712,1.0,3.15309453010559,-0.107055597007275,64.5724945068359,459.696166992188
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,1.0,-0.0670949444174767,0.141826778650284,-81.0659408569336,43.617847442627,61.4950866699219,0.0226983167231083,-92.3688812255859,-20.6345863342285,6.98071050643921,0.0,-24.9312705993652,124.683784484863,-6.34602499008179,27.6152973175049,307.543090820312,33.0876731872559,17.5871715545654,13.4143686294556,5.21282815933228,0.321488827466965,2.14686942100525,0.0,0.0,22.7422122955322,0.183834508061409,0.650172233581543,0.349827766418457,0.0,0.965484976768494,-0.263592123985291,199.955993652344,107.587112426758
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.792103707790375,-0.0689049884676933,0.503601253032684,-122.897392272949,181.985794067383,52.6393585205078,0.0330740921199322,70.0357055664062,-24.9001178741455,11.9519462585449,75.1272430419922,-44.4112892150879,304.883178710938,-8.99812698364258,36.8520622253418,286.241607666016,77.9480819702148,26.2983436584473,65.7639999389648,10.6616563796997,0.342278242111206,4.31906080245972,2.0,0.207896292209625,14.2803745269775,0.224318832159042,0.40309664607048,0.596903324127197,0.0,1.43912303447723,-0.34008851647377,145.666564941406,215.702270507812
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.847752094268799,-0.0330999717116356,0.622873365879059,-32.5785255432129,248.626876831055,18.4588394165039,0.041199266910553,306.673065185547,-13.2122240066528,16.4451484680176,60.7714500427246,-13.0040826797485,281.205383300781,-5.27380704879761,29.6573734283447,338.389739990234,140.870819091797,23.7906875610352,99.2422027587891,17.4913120269775,0.561690390110016,6.56426525115967,1.0,0.15224789083004,17.7079086303711,0.297695219516754,0.115853123366833,0.884146869182587,1.0,8.70620059967041,-0.081617459654808,46.2440719604492,352.917114257812
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.639862239360809,-0.0834690183401108,0.597464799880981,-122.523422241211,206.965850830078,44.6221580505371,0.0421034768223763,88.7780914306641,-28.9142322540283,14.5849294662476,124.75415802002,-42.442943572998,329.4892578125,-10.0160856246948,43.4991607666016,221.652618408203,75.3754959106445,22.4163436889648,71.6943740844727,10.7256555557251,0.361336678266525,5.05231857299805,2.0,0.360137760639191,10.7123670578003,0.230767548084259,0.371858596801758,0.628141403198242,1.0,5.49303483963013,-0.35369810461998,128.814346313477,217.592437744141
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.734451234340668,-0.0708219036459923,0.83119922876358,-167.90592956543,338.64453125,55.0200729370117,0.0291115045547485,137.324462890625,-28.8540306091309,11.8605155944824,108.189010620117,-68.4076919555664,506.550445556641,-11.7556161880493,40.7145462036133,299.227752685547,110.968360900879,23.5295162200928,137.969467163086,18.8664836883545,0.253748625516891,4.83217287063599,4.0,0.26554873585701,3.07125115394592,0.218229219317436,0.33146932721138,0.668530702590942,0.0,0.899054944515228,-0.412123262882233,135.046157836914,272.37060546875
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.842931032180786,-0.113102905452251,0.185437977313995,-249.793334960938,67.7084732055664,104.887397766113,0.0307382997125387,-209.397735595703,-41.2969627380371,11.2233934402466,57.3501739501953,-91.2063751220703,317.501800537109,-15.078649520874,52.5203552246094,307.777160644531,28.4305667877197,21.4155864715576,24.7222156524658,3.86641407012939,0.409644156694412,4.09796762466431,0.0,0.157068967819214,11.3045482635498,0.250082403421402,0.786746203899384,0.213253825902939,1.0,7.44099092483521,-0.684126675128937,287.262542724609,77.8647994995117
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.934840619564056,-0.02535330504179,0.851340115070343,-95.5915985107422,416.725128173828,44.7068824768066,0.0390993431210518,306.827117919922,-12.4102687835693,19.1388607025146,31.8950595855713,-46.7914276123047,512.316711425781,-6.07474136352539,31.549129486084,457.598083496094,194.896636962891,35.6910667419434,203.984085083008,22.0269336700439,0.330033451318741,9.36834049224854,1.0,0.0651593655347824,3.43062686920166,0.11857133358717,0.186586916446686,0.813413083553314,1.0,2.73320841789246,-0.195286899805069,91.3330078125,398.160125732422
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.967367172241211,-0.0271588023751974,0.505218029022217,-120.166519165039,208.548873901367,62.2904434204102,0.0401671379804611,110.987617492676,-11.2108774185181,16.580587387085,13.4705028533936,-49.603515625,328.715393066406,-4.62773609161377,27.7914638519287,399.3193359375,108.105003356934,28.5899295806885,86.0868530273438,12.8480701446533,0.38914880156517,6.84429740905762,0.0,0.0326328352093697,5.24203014373779,0.103620365262032,0.36556401848793,0.634436011314392,0.0,0.293284863233566,-0.291108220815659,150.901107788086,261.888732910156
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.89374715089798,-0.032174788415432,0.731786251068115,-51.1305770874023,309.446899414062,25.3563003540039,0.0321513563394547,302.93896484375,-13.6055965423584,13.5956869125366,44.9306335449219,-21.621337890625,360.577453613281,-5.75333261489868,27.2012825012207,377.934509277344,153.458633422852,30.4110660552979,130.854309082031,23.7089328765869,0.333715349435806,5.74914216995239,2.0,0.106252864003181,13.6475067138672,0.222106233239174,0.141801923513412,0.85819810628891,0.0,2.26312112808228,-0.120914615690708,59.9630889892578,362.902069091797
-InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.705202043056488,-0.0782163515686989,1.07902228832245,-245.388442993164,478.896728515625,66.7371139526367,0.0347689352929592,143.088302612305,-34.7143478393555,15.4313116073608,130.838607788086,-108.909454345703,724.28515625,-15.4070854187012,50.1456604003906,312.986083984375,130.243240356445,35.9682731628418,212.546188354492,23.2757263183594,0.212690114974976,6.84879684448242,5.0,0.294797956943512,2.78629970550537,0.227494657039642,0.338800877332687,0.661199152469635,2.0,1.49526965618134,-0.55289500951767,150.368194580078,293.456481933594
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.737307131290436,-0.0804115831851959,0.501248121261597,-143.896453857422,177.167083740234,55.9911918640137,0.0591647326946259,36.6269111633301,-28.4216270446777,20.91188621521,92.8492813110352,-50.8604736328125,321.063537597656,-10.0456771850586,49.3335113525391,260.602600097656,68.9370422363281,18.8895511627197,62.6200408935547,7.65244913101196,0.379434138536453,7.39134550094604,2.0,0.262692838907242,14.9120779037476,0.241596788167953,0.448186844587326,0.551813125610352,2.0,4.24896955490112,-0.407117545604706,158.412490844727,195.039398193359
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,1.0,-0.0195446591824293,0.290451914072037,-38.2046890258789,109.150047302246,36.6144027709961,0.0198096074163914,180.929595947266,-7.34476327896118,7.44432926177979,0.0,-14.3570880889893,147.354736328125,-2.7601170539856,14.7890930175781,375.793884277344,104.606636047363,25.6951026916504,41.0179176330566,17.5848979949951,0.230910569429398,2.79753351211548,0.0,0.0,6.71648645401001,0.106442138552666,0.259270161390305,0.740729808807373,0.0,2.22520875930786,-0.101663947105408,97.4321441650391,278.361724853516
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.79921543598175,-0.0617881864309311,0.330102205276489,-72.36767578125,108.319129943848,43.1252555847168,0.0339127220213413,65.2900161743164,-20.2750625610352,11.128059387207,65.8850860595703,-23.7465972900391,180.686813354492,-6.65302181243896,31.4031219482422,262.253082275391,64.5494079589844,19.8475513458252,35.5436401367188,8.31244945526123,0.465333878993988,3.65154099464417,1.0,0.200784593820572,30.6585636138916,0.277167707681656,0.400514453649521,0.599485576152802,0.0,4.06191253662109,-0.220540255308151,131.424072265625,196.714096069336
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.732732534408569,-0.0627988949418068,0.830318868160248,-139.984802246094,375.152862548828,55.4733390808105,0.0506635122001171,206.261596679688,-28.3736610412598,22.8906784057617,120.756202697754,-63.247631072998,515.1376953125,-12.8197259902954,51.2643394470215,331.061614990234,148.666000366211,32.0658950805664,169.500747680664,19.3361053466797,0.315648287534714,10.3424158096313,2.0,0.267267465591431,8.6477108001709,0.191249772906303,0.271742522716522,0.728257477283478,1.0,6.9089560508728,-0.309825778007507,122.778114318848,329.039703369141
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.927456796169281,-0.0974323302507401,0.0680958852171898,-83.3787841796875,19.4246025085449,65.9949340820312,0.0306878555566072,-177.456848144531,-27.7929286956787,8.75382328033447,20.6932125091553,-23.7841053009033,102.80339050293,-7.92803478240967,36.5467529296875,264.560455322266,15.3747186660767,8.96679306030273,5.54093885421753,2.35320711135864,0.333333343267441,2.49706029891968,0.0,0.0725431963801384,22.7199974060059,0.712559044361115,0.811050951480865,0.188949048519135,0.0,14.745135307312,-0.292296975851059,231.355255126953,53.8984069824219
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.944679379463196,-0.0239814389497042,0.353324294090271,-40.5170860290527,116.062675476074,27.9216289520264,0.0332465097308159,158.486602783203,-7.8776068687439,10.9210691452026,18.1721496582031,-13.3093633651733,156.57975769043,-2.58769679069519,18.7986755371094,310.315521240234,79.9825286865234,19.4211368560791,38.1251602172852,11.158863067627,0.546760857105255,3.58743643760681,1.0,0.055320642888546,9.93582057952881,0.175126060843468,0.25876322388649,0.741236746311188,0.0,5.09837770462036,-0.12334430962801,85.0005340576172,243.48713684082
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.923076331615448,-0.0260570757091045,0.536918759346008,-31.1082248687744,166.104370117188,15.0968236923218,0.0442416183650494,211.767456054688,-8.06117248535156,13.6868495941162,23.7975635528564,-9.62382507324219,197.212600708008,-2.49385213851929,21.7480220794678,285.568389892578,80.610466003418,15.9079303741455,51.387035369873,12.2520704269409,0.471505552530289,4.23424530029297,2.0,0.076923668384552,4.8187837600708,0.193905726075172,0.157739534974098,0.842260479927063,2.0,4.43972778320312,-0.100554779171944,48.799243927002,260.566711425781
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.832087516784668,-0.0412319116294384,1.20134258270264,-287.829437255859,799.285217285156,117.200561523438,0.0389752425253391,313.016815185547,-27.432689666748,25.931266784668,111.71662902832,-191.500579833984,1087.11462402344,-18.2516994476318,53.363956451416,553.610046386719,325.458984375,46.0374450683594,531.785766601562,29.7985534667969,0.190817102789879,17.2527637481689,4.0,0.16791245341301,1.26618134975433,0.179461821913719,0.264764547348022,0.735235452651978,0.0,1.08361577987671,-0.432613700628281,176.154922485352,489.171722412109
-InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,,,,,,,,,,,,,,,,,35.6118965148926,,25.0881042480469,,,6.0,,,,,,2.0,,,,
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.704250931739807,-0.0818561315536499,0.741822600364685,-119.965873718262,257.113128662109,38.2185134887695,0.0427451245486736,126.060478210449,-28.3710498809814,14.8153104782104,102.505599975586,-41.5797538757324,377.079010009766,-9.83330726623535,43.1863594055176,244.090911865234,81.9106369018555,19.6339302062988,89.1145172119141,13.8060703277588,0.361556887626648,5.13493537902832,3.0,0.295749098062515,13.1798143386841,0.265050649642944,0.318145215511322,0.681854784488678,1.0,0.241729080677032,-0.346125453710556,110.268020629883,236.328506469727
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,1.0,-0.0317518077790737,0.426197946071625,-55.2371139526367,184.003540039062,43.0353813171387,0.023493941873312,232.371307373047,-13.7082901000977,10.1430997848511,0.0,-23.8476619720459,239.240646362305,-5.91831541061401,23.851390838623,431.732574462891,143.357650756836,31.8822746276855,79.4403228759766,24.2377262115479,0.291741669178009,4.37910652160645,0.0,0.0,11.5165481567383,0.0682657137513161,0.230885148048401,0.769114851951599,0.0,0.687130689620972,-0.127942889928818,99.6806411743164,332.051940917969
-InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.716661274433136,-0.0714870393276215,0.91765695810318,-320.802276611328,473.056793212891,107.389022827148,0.059139434248209,98.8689117431641,-36.8519325256348,30.4866771697998,146.062545776367,-165.375198364258,793.859069824219,-18.9973583221436,67.3386077880859,369.442535400391,158.3564453125,33.7207221984863,243.863174438477,14.2392768859863,0.233461573719978,15.7160367965698,2.0,0.283338725566864,8.74971675872803,0.195346176624298,0.404104799032211,0.595895171165466,2.0,3.60616040229797,-0.622306704521179,208.318069458008,307.186981201172
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.803008317947388,-0.0584002397954464,0.403749346733093,-72.7487411499023,131.185775756836,37.6603698730469,0.0425911173224449,93.1048583984375,-18.9753398895264,13.8386573791504,64.0063171386719,-23.6374378204346,203.934524536133,-6.16544580459595,32.8139991760254,260.912536621094,67.9118957519531,18.4563446044922,42.6247329711914,8.74565601348877,0.57377564907074,4.49644088745117,0.0,0.196991696953773,24.6414413452148,0.347007542848587,0.356725990772247,0.643274009227753,1.0,7.30804443359375,-0.223898187279701,115.906997680664,209.011856079102
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,1.0,-0.01318952254951,0.468916028738022,-55.6999588012695,198.973251342773,39.3795623779297,0.0305837709456682,238.716049194336,-5.59665727615356,12.9774885177612,0.0,-23.6349411010742,254.673217773438,-2.37480711936951,18.574146270752,424.325988769531,140.672988891602,30.0286884307861,84.4295196533203,17.4913120269775,0.108760438859463,5.50668573379517,0.0,0.0,0.738799750804901,0.103349797427654,0.218711495399475,0.781288504600525,0.0,2.10340452194214,-0.131266906857491,92.8049697875977,331.521026611328
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.958716094493866,-0.101506911218166,0.0174842234700918,-109.491424560547,4.71488237380981,69.7170562744141,0.00874211173504591,-247.399307250977,-27.3728561401367,2.35744118690491,11.1328229904175,-29.5259990692139,114.20630645752,-7.38149976730347,29.730297088623,258.532135009766,3.00213217735291,12.2399997711182,1.27143847942352,1.67999994754791,0.25,0.635719239711761,0.0,0.041283905506134,16.0765762329102,0.5,0.958716094493866,0.041283905506134,0.0,2.35864877700806,-0.406027644872665,258.532135009766,11.1328229904175
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.940974116325378,-0.0462001636624336,0.323312222957611,-87.500862121582,115.669822692871,55.1248168945312,0.0437028296291828,49.6029663085938,-16.5288047790527,15.6353454589844,21.1173934936523,-31.3047523498535,203.170684814453,-5.91342830657959,32.1641502380371,336.647674560547,72.8710250854492,18.7107582092285,41.3826217651367,7.18924188613892,0.532572686672211,5.59378051757812,1.0,0.0590258687734604,11.2465467453003,0.218528717756271,0.430676609277725,0.569323360919952,1.0,6.53597736358643,-0.244576320052147,154.0810546875,203.684020996094
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.775369703769684,-0.102566421031952,0.31422483921051,-223.497680664062,119.893905639648,94.7537841796875,0.0405863896012306,-115.117813110352,-39.1346817016602,15.4859199523926,85.7087097167969,-85.2765502929688,343.3916015625,-14.932014465332,54.6206016540527,295.845794677734,50.8300628662109,22.6911716461182,45.7460632324219,7.91082811355591,0.398048311471939,5.90872287750244,1.0,0.224630311131477,10.5084390640259,0.242370620369911,0.65085369348526,0.34914630651474,1.0,3.01329493522644,-0.585755586624146,248.336166381836,133.218353271484
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.767506301403046,-0.0601180084049702,0.620227575302124,-142.184432983398,236.432098388672,54.5711631774902,0.0426542013883591,94.8912811279297,-22.9171142578125,16.2598743438721,88.6271133422852,-54.2010154724121,378.616516113281,-8.73605346679688,39.1769905090332,292.575042724609,90.7439270019531,22.1719303131104,90.1284255981445,16.448070526123,0.326332598924637,6.19829940795898,2.0,0.232493728399277,11.1151247024536,0.305621832609177,0.375536799430847,0.624463200569153,1.0,2.82574987411499,-0.372989594936371,143.15544128418,238.046722412109
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.982154011726379,-0.0142783960327506,0.446176618337631,-55.7561416625977,172.307373046875,36.4612007141113,0.0313186161220074,197.359527587891,-5.51412343978882,12.0948257446289,6.89186906814575,-21.5322666168213,228.063522338867,-2.12947988510132,17.6089496612549,379.294586181641,112.678779602051,25.6083087921143,66.5427780151367,16.1916904449463,0.475317060947418,4.67085790634155,1.0,0.0178459621965885,3.27582287788391,0.107782803475857,0.24447637796402,0.75552362203598,0.0,1.35671019554138,-0.144376218318939,94.4134674072266,291.773010253906
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.0,-0.120815426111221,0.0810972228646278,-131.683212280273,22.0980529785156,63.5803642272949,0.0117880180478096,-194.176345825195,-32.9208030700684,3.21209812164307,0.0,-35.8821449279785,153.781265258789,-8.97053623199463,36.1329002380371,272.488403320312,10.6695623397827,13.5735864639282,6.02146291732788,3.86641407012939,0.25,0.875259459018707,0.0,0.0,13.8313856124878,0.354643374681473,0.85630202293396,0.143697962164879,0.0,0.0,-0.483261704444885,233.332366943359,39.1560249328613
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,1.0,-0.0254364740103483,0.490877479314804,-86.7490921020508,248.42578125,66.2888641357422,0.0299533382058144,244.117813110352,-12.8730201721191,15.1589374542236,0.0,-43.9024238586426,335.174865722656,-6.51484346389771,28.0319576263428,506.085083007812,189.833251953125,29.60227394104,125.724578857422,19.6777267456055,0.154963120818138,7.67171239852905,0.0,0.0,7.37342548370361,0.0855061486363411,0.258817404508591,0.741182565689087,0.0,1.98993289470673,-0.171412080526352,130.983627319336,375.101440429688
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.798991560935974,-0.0703759416937828,0.315007776021957,-116.610763549805,103.512184143066,57.2023277282715,0.0490653477609158,-19.5537071228027,-23.125675201416,16.1229705810547,66.0517654418945,-38.318531036377,220.122955322266,-7.59914255142212,39.2486457824707,262.550231933594,50.7769432067871,16.8759651184082,34.0143089294434,5.88603496551514,0.534971296787262,5.29804039001465,0.0,0.201008409261703,15.3115520477295,0.325246334075928,0.529752850532532,0.470247119665146,1.0,12.1741352081299,-0.354869306087494,174.077850341797,154.524139404297
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.849182903766632,-0.0938543677330017,0.444224387407303,-216.816192626953,174.020980834961,85.1322860717773,0.0509436875581741,-42.8942031860352,-36.7666168212891,19.9567394256592,59.0812568664551,-84.9358291625977,390.837188720703,-14.4029979705811,56.7233581542969,332.659912109375,68.328857421875,19.8869647979736,68.1711807250977,10.0330352783203,0.298063278198242,7.81787633895874,1.0,0.150817081332207,13.9635887145996,0.417248457670212,0.554748117923737,0.445251852273941,0.0,5.10441923141479,-0.553467988967896,217.317687988281,174.423477172852
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.806911051273346,-0.0545969530940056,0.727608323097229,-140.606216430664,288.297393798828,51.4672470092773,0.0263621006160975,136.43879699707,-21.6327362060547,10.445351600647,76.5068893432617,-55.7118492126465,428.903625488281,-8.57145404815674,32.0780868530273,319.719207763672,105.527862548828,28.7855167388916,114.230949401855,20.1344833374023,0.258083432912827,4.13872098922729,4.0,0.193088963627815,8.92280673980713,0.200389608740807,0.32782706618309,0.672172904014587,0.0,0.857069671154022,-0.354863613843918,129.893646240234,266.332458496094
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.807625710964203,-0.0639809817075729,0.556329846382141,-53.7630653381348,202.458358764648,27.7891502380371,0.0531089715659618,211.195724487305,-23.283821105957,19.3273029327393,70.008430480957,-19.5653381347656,256.221405029297,-8.47339820861816,42.6111259460449,293.909423828125,104.647041320801,14.1479301452637,73.6782073974609,9.61207008361816,0.466913968324661,7.03355026245117,2.0,0.192374274134636,23.9555511474609,0.168452322483063,0.209830477833748,0.790169537067413,2.0,3.43211603164673,-0.147734075784683,76.3610534667969,287.556793212891
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.908351957798004,-0.0302615240216255,0.556671261787415,-40.6640548706055,192.51872253418,20.8575115203857,0.0270174331963062,225.21940612793,-10.4656200408936,9.3436861038208,31.6954879760742,-14.0632219314575,233.182769775391,-3.61942100524902,19.80930519104,314.143646240234,98.747200012207,23.7906875610352,66.5805053710938,17.4913120269775,0.58131068944931,3.2314121723175,1.0,0.0916480645537376,11.9693145751953,0.311669677495956,0.174387037754059,0.825612962245941,1.0,3.46117544174194,-0.117580831050873,60.3098640441895,285.529266357422
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.949280083179474,-0.0342530757188797,0.431458562612534,-81.3558197021484,154.083709716797,44.0701484680176,0.0482330359518528,110.316177368164,-12.2325553894043,17.225118637085,18.113245010376,-29.0540218353271,235.439529418945,-4.36852502822876,29.4576740264893,339.009582519531,83.4665756225586,19.4211368560791,55.0268096923828,9.17886257171631,0.494645655155182,6.15148305892944,1.0,0.050719927996397,8.95963764190674,0.179773390293121,0.345548689365387,0.654451310634613,1.0,6.23188924789429,-0.227809071540833,123.403327941895,233.719512939453
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.630230665206909,-0.0987908244132996,0.439604610204697,-157.620483398438,146.565139770508,57.5984573364258,0.0615954324603081,-12.1171960830688,-32.9370765686035,20.5360507965088,123.281898498535,-52.5510139465332,304.185607910156,-10.9812936782837,53.4731292724609,210.12028503418,53.5585594177246,17.6779651641846,48.8651351928711,5.88603496551514,0.392114788293839,6.84676456451416,0.0,0.369769304990768,11.2898206710815,0.238836407661438,0.518172025680542,0.481827944517136,2.0,5.50017595291138,-0.472763806581497,172.759689331055,160.642486572266
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.817704081535339,-0.0453525632619858,0.594677805900574,-47.9354400634766,210.231246948242,23.205322265625,0.0297798942774534,222.240203857422,-16.0330963134766,10.5278253555298,64.4454803466797,-16.9461975097656,258.166687011719,-5.66803979873657,26.560920715332,289.075775146484,101.771957397461,20.1655158996582,74.3212127685547,15.9924840927124,0.432473361492157,3.72181010246277,2.0,0.182295903563499,3.02982211112976,0.353728055953979,0.185676321387291,0.814323663711548,0.0,2.65870046615601,-0.135594233870506,65.6405258178711,287.880737304688
-InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.889978766441345,-0.0422916412353516,0.800747394561768,-202.369476318359,442.526794433594,95.8392105102539,0.0352512784302235,205.802215576172,-23.3721466064453,19.4813442230225,60.802375793457,-111.837913513184,644.896301269531,-12.9164342880249,42.8534889221191,491.839813232422,209.574188232422,43.5262756347656,244.558990478516,22.5517253875732,0.265791296958923,10.7662124633789,1.0,0.110021233558655,3.61818957328796,0.128366842865944,0.31380158662796,0.68619841337204,0.0,2.05077791213989,-0.366185337305069,173.419998168945,379.222198486328
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.836934804916382,-0.047917366027832,0.667738914489746,-76.0674591064453,252.119277954102,33.042781829834,0.0298436339944601,202.543746948242,-18.0922374725342,11.2681093215942,61.5688018798828,-28.7209129333496,328.186737060547,-6.83111572265625,29.3603477478027,316.002838134766,109.517555236816,26.7791023254395,95.1930847167969,18.178897857666,0.35540983080864,4.25451850891113,2.0,0.163065224885941,4.66608905792236,0.3285813331604,0.231781020760536,0.768218994140625,0.0,1.47768187522888,-0.201464965939522,87.5139389038086,290.057678222656
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.0,-0.0843264386057854,0.129197433590889,-54.6762466430664,41.8850288391113,59.5121383666992,0.0443972088396549,-42.9451141357422,-27.3381233215332,14.3933076858521,0.0,-17.7257099151611,96.561279296875,-8.86285495758057,41.7314300537109,324.193969726562,45.5895919799805,7.45358610153198,13.5788745880127,3.0264139175415,0.5,4.66622352600098,0.0,0.0,40.5810012817383,0.500762104988098,0.566233694553375,0.433766335248947,0.0,26.362642288208,-0.168652877211571,183.569549560547,140.624435424805
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.72358500957489,-0.0553667657077312,0.640582799911499,-74.5402984619141,241.876388549805,33.5867614746094,0.0592471621930599,199.686386108398,-20.9058265686035,22.3710193634033,104.370994567871,-28.1455230712891,316.416687011719,-7.89378929138184,43.2768440246582,273.217010498047,108.985946655273,23.316722869873,91.3296279907227,13.3452768325806,0.472192406654358,8.44702816009521,2.0,0.276415020227432,14.8863859176636,0.250268638134003,0.235576376318932,0.764423608779907,1.0,11.4936809539795,-0.197411715984344,88.9508209228516,288.63720703125
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.87248682975769,-0.088728591799736,0.262510895729065,-144.065170288086,96.738410949707,81.245491027832,0.0384701415896416,-72.4261627197266,-32.6975479125977,14.1767072677612,46.9901275634766,-53.0897445678711,240.803588867188,-12.0494384765625,46.8742561340332,321.521850585938,54.5555839538574,20.1491718292236,35.6492614746094,6.17082786560059,0.454972088336945,5.2242865562439,1.0,0.127513155341148,21.3791961669922,0.232139989733696,0.598268389701843,0.401731610298157,0.0,10.3447933197021,-0.390937566757202,220.46907043457,148.042907714844
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.818445563316345,-0.047457616776228,0.642531037330627,-62.761116027832,242.423706054688,29.2745113372803,0.0407577492296696,222.113876342773,-17.9055194854736,15.3776912689209,68.4995727539062,-23.6794509887695,305.184814453125,-6.75566148757935,33.2832107543945,308.795349121094,113.076950073242,22.4638957977295,91.4652404785156,18.3781051635742,0.487601637840271,5.80192518234253,2.0,0.181554451584816,19.2603549957275,0.259353280067444,0.205649524927139,0.794350445270538,1.0,7.06277132034302,-0.166344970464706,77.5905227661133,299.704406738281
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.0278393253684044,0.344816744327545,-42.1560478210449,134.680938720703,36.3682479858398,0.0232235174626112,204.363479614258,-10.8736791610718,9.07080459594727,0.0,-16.4656047821045,176.836990356445,-4.24711751937866,19.9444828033447,390.587005615234,116.189971923828,25.6951026916504,52.6046295166016,19.8648986816406,0.355240732431412,3.54293847084045,0.0,0.0,13.2494096755981,0.0853804126381874,0.238389298319817,0.761610686779022,0.0,2.01156091690063,-0.107929974794388,93.1117630004883,297.475250244141
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.859747171401978,-0.0456751547753811,1.1247330904007,-127.442115783691,512.259155273438,41.3253211975098,0.0409817174077034,273.979034423828,-20.8027267456055,18.6651020050049,63.8780937194824,-58.0434494018555,639.701293945312,-9.47459125518799,39.4678268432617,391.571411132812,166.108932495117,31.9031028747559,233.308181762695,22.0108985900879,0.246498793363571,8.50101184844971,1.0,0.140252858400345,2.35872197151184,0.115472048521042,0.199221298098564,0.800778687000275,0.0,0.174309119582176,-0.279816120862961,90.7352447509766,364.714263916016
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.882729947566986,-0.0425538644194603,0.335354089736938,-42.7501983642578,111.57315826416,30.6632843017578,0.0192407369613647,148.374008178711,-14.1577787399292,6.40144157409668,39.0160446166992,-14.2230987548828,154.323364257812,-4.71032857894897,20.5592193603516,293.686492919922,80.0276870727539,19.3635158538818,37.1206741333008,14.0764837265015,0.644374489784241,2.12977576255798,1.0,0.117270052433014,25.1409454345703,0.290758311748505,0.277017027139664,0.722983002662659,0.0,0.438909947872162,-0.128493756055832,92.1642684936523,240.538269042969
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.856949269771576,-0.0701935291290283,0.231755718588829,-109.335075378418,76.0220260620117,63.4699668884277,0.028605617582798,-58.9541130065918,-23.0253410339355,9.38340187072754,46.924430847168,-35.8648071289062,185.35710144043,-7.55292320251465,32.4087448120117,281.102111816406,44.1314506530762,16.4881725311279,24.9372425079346,6.83182811737061,0.365022003650665,3.07800507545471,0.0,0.143050715327263,17.1284503936768,0.224032253026962,0.589861810207367,0.410138189792633,0.0,1.55001270771027,-0.333311647176743,193.490325927734,134.536224365234
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,1.0,-0.00307575077749789,0.331093162298203,-5.22657775878906,104.289474487305,4.7350025177002,0.0233612153679132,284.92041015625,-0.96881628036499,7.35843944549561,0.0,-1.64629518985748,109.516052246094,-0.305162906646729,8.32725620269775,314.985321044922,94.4807434082031,19.8951015472412,32.8496513366699,15.3048982620239,0.187427252531052,2.31780028343201,0.0,0.0,1.26728188991547,0.0759071484208107,0.0477243065834045,0.952275693416595,0.0,1.17545509338379,-0.0165930837392807,15.0324554443359,299.952850341797
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.92110002040863,-0.0259991176426411,0.733836710453033,-64.7466812133789,424.863708496094,44.3268928527832,0.023477939888835,425.836822509766,-15.0525054931641,13.5928392410278,45.6800994873047,-37.4858818054199,489.610382080078,-8.71483135223389,28.6453456878662,533.282104492188,290.870300292969,41.0186195373535,245.980010986328,29.3813819885254,0.35413259267807,7.86974000930786,1.0,0.078899972140789,16.1768112182617,0.153220057487488,0.132241234183311,0.867758750915527,0.0,0.43367075920105,-0.111832320690155,76.5626754760742,502.399505615234
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.926172316074371,-0.0360544472932816,0.388933509588242,-54.759449005127,115.128059387207,28.2429008483887,0.0530203767120838,105.185432434082,-10.6724643707275,15.6945419311523,21.8537044525146,-16.2093238830566,169.887512207031,-3.15915203094482,26.3670063018799,274.155914306641,59.3787994384766,16.3275508880615,34.0790138244629,6.9924488067627,0.526972889900208,4.64573574066162,1.0,0.0738276764750481,11.5163097381592,0.216230019927025,0.322327673435211,0.677672326564789,1.0,6.46722555160522,-0.184992119669914,95.4121017456055,200.597534179688
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.879559099674225,-0.0389433614909649,0.498251914978027,-36.3242797851562,169.888046264648,20.4790649414062,0.0218785889446735,220.845184326172,-13.2784471511841,7.4599027633667,41.0665245056152,-12.3854236602783,206.212326049805,-4.52752828598022,20.7383499145508,299.901672363281,95.7802429199219,29.0706882476807,57.9264221191406,18.449312210083,0.493609577417374,2.54358959197998,1.0,0.120440922677517,20.2708282470703,0.230346888303757,0.176149889826775,0.823850095272064,0.0,0.0,-0.106532745063305,60.0615081787109,280.906677246094
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.863217175006866,-0.0606165342032909,0.515518963336945,-201.202606201172,254.965774536133,107.890419006348,0.0402574241161346,58.2903861999512,-29.9797706604004,19.9105472564697,67.6501388549805,-99.5109405517578,456.168365478516,-14.8274183273315,49.8903198242188,426.930633544922,136.7197265625,31.406343460083,126.101165771484,12.3136558532715,0.311814188957214,9.84737396240234,2.0,0.136782795190811,12.6452827453613,0.210690677165985,0.441070914268494,0.558929085731506,0.0,4.63153028488159,-0.406814455986023,218.14518737793,276.435577392578
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.763374149799347,-0.0632882341742516,1.00961458683014,-242.916564941406,513.971801757812,83.1749801635742,0.0374115481972694,182.309661865234,-32.2186012268066,19.0453681945801,120.46085357666,-123.663299560547,756.888366699219,-16.4017581939697,51.2639694213867,388.616424560547,175.984680175781,29.5943088531494,261.6513671875,22.6656913757324,0.217999920248985,9.69556331634521,4.0,0.236625880002975,7.17069053649902,0.204176470637321,0.320941060781479,0.679058909416199,1.0,1.5410578250885,-0.477170348167419,163.383804321289,345.693450927734
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,1.0,-0.0874142423272133,0.17781488597393,-177.976211547852,64.1944885253906,95.7854690551758,0.0176502279937267,-169.621368408203,-31.5581703186035,6.37206125259399,0.0,-64.2527313232422,242.170700073242,-11.393087387085,37.9302291870117,361.018646240234,34.5489921569824,23.7071723937988,23.175407409668,6.05282783508301,0.208334013819695,2.30043268203735,0.0,0.0,11.7775201797485,0.28050097823143,0.734920501708984,0.265079498291016,0.0,0.0,-0.492983460426331,265.320007324219,95.6986389160156
\ No newline at end of file
+SMILES,FPSA-3,WNSA-1,apol,RNCG,RNCS,RPCG,THSA,RPCS,nHBAcc,PNSA-1
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0301446504890919,30.7808132171631,34.8890686035156,0.374400407075882,4.67544889450073,0.153885245323181,415.839172363281,1.73276662826538,1.0,71.8628845214844
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.036187756806612,49.9266738891602,22.9343433380127,0.123182572424412,1.64641845226288,0.125589475035667,346.175689697266,2.74217867851257,0.0,144.223510742188
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0358079709112644,261.600921630859,42.3431358337402,0.277961194515228,4.4883828163147,0.225426197052002,566.261413574219,5.13268947601318,1.0,416.777069091797
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0222098641097546,37.3418731689453,28.4654808044434,0.278719544410706,22.3985805511475,0.0887477323412895,416.723205566406,1.86511754989624,0.0,89.6083374023438
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0488426648080349,84.3120498657227,19.9619655609131,0.364716380834579,12.5990772247314,0.2204759567976,276.916015625,5.34073066711426,1.0,219.019104003906
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0514275915920734,75.1693420410156,33.7275161743164,0.204258933663368,2.61186099052429,0.218649342656136,285.986694335938,1.51964616775513,5.0,176.146759033203
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0471288487315178,40.997989654541,23.3099308013916,0.461772978305817,10.2181482315063,0.27928751707077,313.115966796875,5.83242082595825,0.0,115.121742248535
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0422583781182766,48.4992065429688,24.9139308929443,0.315129160881042,9.93479442596436,0.192031294107437,257.732574462891,1.83519017696381,1.0,134.098602294922
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0468500442802906,15.9708814620972,19.3635158538818,0.653121173381805,18.7117500305176,0.349662035703659,257.244110107422,13.2814073562622,1.0,49.3115005493164
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0455888919532299,56.7205505371094,18.63596534729,0.495194613933563,23.6077194213867,0.249291017651558,288.567718505859,11.1639699935913,1.0,168.689987182617
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.031916294246912,116.507186889648,33.5879287719727,0.0934474021196365,1.30482482910156,0.0952422767877579,492.542663574219,1.92575621604919,0.0,236.542327880859
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0372838079929352,19.1430568695068,16.3275508880615,0.607515275478363,16.9265899658203,0.192901566624641,268.786407470703,4.438072681427,1.0,64.5311279296875
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,24.5243434906006,,,,,,0.0,
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0598932988941669,40.3033142089844,22.3519306182861,0.401069730520248,14.1404495239258,0.213947087526321,301.719757080078,8.34891986846924,1.0,105.472145080566
+InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0377071388065815,91.9593048095703,66.9289245605469,0.143050521612167,1.9758495092392,0.171554133296013,600.748046875,0.415827661752701,7.0,130.41535949707
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0466895662248135,44.7119293212891,24.9139308929443,0.325333058834076,5.99453020095825,0.142002567648888,311.000122070312,2.24629187583923,1.0,113.988250732422
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,92.8682174682617,16.6000003814697,0.16666667163372,8.48928165435791,0.5,304.742858886719,0.0,0.0,304.742858886719
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0306876469403505,46.4765548706055,17.1643447875977,0.308400213718414,6.72769212722778,0.268788844347,200.323226928711,0.0,1.0,153.614501953125
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.021865077316761,53.9133453369141,43.2050323486328,0.3845494389534,2.48599767684937,0.232796147465706,515.448547363281,0.674640536308289,0.0,102.729026794434
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0664862468838692,48.9898719787598,16.164758682251,0.400645881891251,13.246940612793,0.244030743837357,187.46826171875,9.45810222625732,0.0,146.635131835938
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0515691637992859,78.3917388916016,21.9159641265869,0.340445816516876,8.63869953155518,0.216835856437683,289.961151123047,5.10385179519653,2.0,214.288909912109
+InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.0557340122759342,212.330337524414,48.9206886291504,0.168771281838417,4.54686784744263,0.118887647986412,403.769226074219,3.21915507316589,4.0,315.669921875
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.049459058791399,36.1303596496582,8.13358592987061,0.624770998954773,39.2677841186523,0.346915006637573,196.978286743164,0.970990777015686,1.0,139.053955078125
+InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0653697922825813,80.6147079467773,19.9619655609131,0.214274138212204,7.01152467727661,0.202936232089996,120.170959472656,2.01673436164856,5.0,214.354675292969
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0535508915781975,65.8949584960938,28.5899295806885,0.412481009960175,10.4665689468384,0.249726191163063,362.033599853516,9.28660869598389,0.0,155.194702148438
+InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0320649109780788,43.606029510498,46.5249977111816,0.186859801411629,1.08559727668762,0.0904548093676567,572.242980957031,0.0,5.0,73.3193206787109
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0357447788119316,36.490406036377,26.4035167694092,0.424511551856995,20.0929279327393,0.213705137372017,316.283905029297,3.25955820083618,1.0,100.354301452637
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0249621979892254,21.6050415039062,22.4571018218994,0.527802407741547,24.2603797912598,0.214147835969925,276.327728271484,1.3671361207962,1.0,67.0354843139648
+InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0336909703910351,75.4463424682617,47.5338249206543,0.238273590803146,5.76789712905884,0.149945616722107,591.615112304688,3.35027527809143,2.0,114.999221801758
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0223419833928347,31.5881824493408,16.091136932373,0.475564211606979,38.5056114196777,0.151424869894981,348.809020996094,3.62451434135437,0.0,90.5601043701172
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0315404795110226,36.366382598877,28.1126880645752,0.339177906513214,2.65633535385132,0.309940248727798,359.039306640625,2.03716540336609,2.0,86.7381591796875
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0369156114757061,19.8469581604004,34.4694442749023,0.332225292921066,5.26424551010132,0.121431134641171,358.42529296875,1.44523227214813,2.0,50.8744926452637
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0389127358794212,103.787696838379,28.3703441619873,0.332711577415466,5.10715866088867,0.132301107048988,349.398040771484,1.04017281532288,0.0,224.804672241211
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0305154379457235,17.7479629516602,16.2699298858643,0.64323902130127,33.9812202453613,0.254211097955704,236.903472900391,2.72615718841553,1.0,61.2565307617188
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0356219224631786,55.659252166748,25.3539295196533,0.34218618273735,3.66414785385132,0.145012110471725,355.546752929688,0.975933134555817,1.0,144.331619262695
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0235851667821407,61.501220703125,31.8822746276855,0.287759810686111,11.1761484146118,0.0660388022661209,478.883697509766,0.533233463764191,0.0,128.426208496094
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0198558457195759,39.0243759155273,12.9975509643555,0.578054189682007,46.18603515625,0.184007868170738,338.521453857422,4.43291711807251,0.0,115.278877258301
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0254160910844803,2.7549204826355,18.5615158081055,0.16666667163372,0.314486503601074,0.0833333358168602,272.051513671875,2.07209849357605,0.0,10.1264657974243
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0385754853487015,28.5212249755859,9.7139654159546,0.836042761802673,52.5957794189453,0.36570930480957,249.450637817383,22.5650882720947,1.0,91.3085250854492
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0544221326708794,50.0415840148926,15.5491724014282,0.46602588891983,12.7808284759521,0.284510135650635,238.838500976562,10.8004131317139,1.0,153.215591430664
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0280171930789948,53.2859764099121,34.357479095459,0.296509265899658,11.2055158615112,0.252203226089478,426.471801757812,0.190354838967323,2.0,114.589057922363
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0308065917342901,12.1118259429932,17.603515625,0.77616161108017,16.9539222717285,0.123332180082798,306.047119140625,0.0,1.0,36.9386405944824
+InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0527589842677116,83.6034088134766,30.7899303436279,0.348272353410721,12.2194700241089,0.210458964109421,392.331146240234,8.12899780273438,2.0,179.390213012695
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0251462813466787,63.5556945800781,15.4007577896118,0.359045296907425,24.6048736572266,0.152107939124107,342.170349121094,0.487926125526428,0.0,185.74284362793
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0331989713013172,111.184005737305,44.5110664367676,0.166259571909904,0.681823313236237,0.140999615192413,610.916564941406,0.0,6.0,156.101577758789
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0268593952059746,3.24737977981567,28.2686882019043,0.106487363576889,0.160746440291405,0.0676003396511078,319.689605712891,1.49396252632141,0.0,10.1579141616821
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0385233834385872,53.916820526123,24.28151512146,0.370631188154221,23.3165550231934,0.162536129355431,300.281158447266,9.96750736236572,2.0,126.587532043457
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.02046824619174,76.2445678710938,23.2427577972412,0.451696962118149,20.5435161590576,0.2481559664011,313.719055175781,0.280950129032135,1.0,212.262268066406
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0236812848597765,20.3603019714355,19.3635158538818,0.633243381977081,29.0167922973633,0.273980647325516,280.485687255859,1.13735437393188,1.0,62.3959312438965
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0415392965078354,63.0756912231445,29.554723739624,0.323671162128448,2.90753531455994,0.16748870909214,410.469818115234,2.13048624992371,1.0,150.376129150391
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0298498496413231,41.3840980529785,24.6435165405273,0.535416007041931,13.7689800262451,0.324070870876312,347.298889160156,3.85698199272156,0.0,107.514358520508
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0222855880856514,67.326904296875,40.6830673217773,0.313799649477005,1.76052153110504,0.213161021471024,511.417419433594,0.234853640198708,2.0,127.758331298828
+InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.0459823794662952,43.3290557861328,32.5906867980957,0.430741906166077,9.91176891326904,0.23100072145462,366.536224365234,7.95148515701294,1.0,102.198623657227
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0515374653041363,71.979866027832,22.9411373138428,0.301102817058563,1.59627771377563,0.137648597359657,409.444458007812,7.70402431488037,1.0,173.551727294922
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0483046397566795,13.5964393615723,16.2767238616943,0.51308262348175,18.0019969940186,0.27290004491806,239.368377685547,5.27643251419067,2.0,45.8384552001953
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0321905612945557,16.4370288848877,17.2279300689697,0.217903792858124,1.11015045642853,0.153654783964157,301.246368408203,3.31417965888977,0.0,54.5634117126465
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0196205507963896,32.9680976867676,31.8822746276855,0.182692155241966,4.06505632400513,0.0512381382286549,413.738128662109,1.41006469726562,0.0,79.6834869384766
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0414492674171925,160.379440307617,34.1783447265625,0.283772706985474,3.87913179397583,0.137083455920219,492.018432617188,6.26401376724243,1.0,290.081176757812
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0397542007267475,31.2760982513428,28.7018947601318,0.402765035629272,8.80190753936768,0.165264591574669,373.2802734375,3.78395104408264,1.0,79.1531448364258
+InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0408907346427441,111.761978149414,39.8502731323242,0.19729195535183,0.0337119065225124,0.17197597026825,490.382690429688,3.33158206939697,4.0,185.250640869141
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0324015505611897,75.920036315918,45.1846199035645,0.204083532094955,3.09201979637146,0.169062048196793,524.136474609375,3.33893394470215,4.0,119.651351928711
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0322429873049259,32.1539115905762,24.2171020507812,0.510160505771637,23.3768272399902,0.221254453063011,351.690307617188,6.57545566558838,1.0,80.8877410888672
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0235701873898506,42.0533103942871,25.3718948364258,0.310888767242432,25.6485347747803,0.0989908128976822,460.415466308594,2.39791822433472,0.0,91.3377456665039
+InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.0359554216265678,54.771068572998,43.2050323486328,0.343831390142441,11.9559440612793,0.207774221897125,500.202056884766,4.50446367263794,0.0,98.3933181762695
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0536498129367828,44.7186546325684,22.7851371765137,0.321144431829453,7.49957942962646,0.196444407105446,238.530227661133,4.13281106948853,2.0,126.171890258789
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0245708432048559,26.3444957733154,16.2699298858643,0.64710658788681,34.701545715332,0.256288975477219,259.511291503906,1.92632627487183,1.0,84.1308975219727
+InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.0443819053471088,158.137619018555,46.0950660705566,0.199881196022034,5.00361061096191,0.14341676235199,576.768188476562,4.26670980453491,2.0,227.136108398438
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0503518618643284,56.9667625427246,25.7159309387207,0.265454649925232,11.4456081390381,0.160900101065636,268.901428222656,3.36367058753967,1.0,139.140838623047
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0512114875018597,55.8071746826172,16.0731716156006,0.394323974847794,10.8256235122681,0.271044045686722,229.579345703125,0.664869606494904,1.0,174.480651855469
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0469855777919292,109.871208190918,33.450309753418,0.30671900510788,2.35845255851746,0.11171367764473,509.160491943359,3.26710534095764,1.0,197.864456176758
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0303094238042831,16.5012454986572,40.2234115600586,0.368350714445114,1.23676598072052,0.142149403691292,453.398132324219,2.85847425460815,1.0,36.1270713806152
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0423200055956841,49.3651733398438,28.3591022491455,0.286701619625092,9.8550786972046,0.268463432788849,309.393768310547,2.12758898735046,2.0,124.720703125
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0235703829675913,25.5594940185547,25.550687789917,0.516848385334015,24.3014907836914,0.223621174693108,336.693542480469,0.836877524852753,1.0,66.6111145019531
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0361311547458172,15.2932271957397,13.1763439178467,0.874144494533539,22.9279670715332,0.129341155290604,274.131561279297,3.45930123329163,1.0,50.9162254333496
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0225369781255722,48.0677299499512,38.0694465637207,0.244894787669182,9.57698917388916,0.0573998279869556,476.9091796875,0.994254767894745,0.0,100.790115356445
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0486225634813309,51.6376495361328,18.0943431854248,0.436140477657318,27.4891510009766,0.191265404224396,282.360137939453,11.6872205734253,2.0,126.433792114258
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0370761267840862,62.2574577331543,19.9639644622803,0.304477363824844,0.905727446079254,0.168964266777039,309.950897216797,0.191293150186539,2.0,196.639450073242
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0573989786207676,90.847297668457,30.1939296722412,0.285271525382996,9.85466575622559,0.172388166189194,312.549591064453,6.63562774658203,0.0,197.655883789062
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0675433501601219,44.7284545898438,17.9247589111328,0.419312238693237,14.4850845336914,0.254016548395157,239.768676757812,8.26608753204346,1.0,129.013107299805
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0525854900479317,75.9943618774414,20.3079643249512,0.421178668737411,11.2030401229858,0.255148530006409,301.763916015625,5.46943140029907,1.0,191.867370605469
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0430482402443886,45.5672836303711,27.3106880187988,0.458809375762939,13.0533037185669,0.257470935583115,382.271881103516,5.9236159324646,1.0,105.059303283691
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0445448644459248,27.9942836761475,18.4563446044922,0.574418127536774,19.7777614593506,0.347115725278854,236.734420776367,7.38711214065552,0.0,95.7243728637695
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0381030924618244,37.3321914672852,20.216344833374,0.487374514341354,25.40016746521,0.245790988206863,270.883239746094,3.69484210014343,1.0,115.579704284668
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0364545285701752,70.404167175293,22.531551361084,0.361276686191559,7.37703323364258,0.335848987102509,343.463775634766,2.53487944602966,2.0,174.201751708984
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0319181680679321,35.4619979858398,27.5811023712158,0.335267573595047,4.00062847137451,0.257784575223923,314.0390625,0.243209302425385,3.0,93.7567520141602
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0492338575422764,103.685249328613,20.1641712188721,0.303528368473053,10.4334802627563,0.352824836969376,314.948455810547,4.18314123153687,0.0,259.440887451172
+InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,,41.6599655151367,,,,,,2.0,
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0475768372416496,58.8749504089355,16.1827583312988,0.587085962295532,27.4200496673584,0.312619924545288,258.707397460938,13.6517763137817,1.0,168.656661987305
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0158782359212637,101.334762573242,15.0867929458618,0.225695297122002,15.020359992981,0.500237584114075,324.134490966797,0.283172369003296,0.0,299.247161865234
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0400794744491577,37.9546852111816,21.5499305725098,0.53296959400177,19.4434909820557,0.322068750858307,285.590576171875,6.94669961929321,0.0,110.448654174805
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0518914498388767,47.234432220459,23.7363433837891,0.480864614248276,16.6114025115967,0.291127324104309,288.202209472656,8.62360572814941,0.0,134.048400878906
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0332765690982342,43.0034217834473,11.4739646911621,0.594525456428528,37.191707611084,0.270425617694855,249.127899169922,5.0431809425354,1.0,137.970825195312
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.050916749984026,94.6284103393555,19.5181713104248,0.272688388824463,17.010368347168,0.443430304527283,330.754058837891,5.50838756561279,1.0,233.32975769043
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0192850716412067,94.909065246582,21.7287578582764,0.194819450378418,8.66079711914062,0.202244848012924,394.716217041016,0.604231178760529,0.0,240.448867797852
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.049151074141264,82.6427841186523,21.2727584838867,0.381090223789215,14.8686332702637,0.24265168607235,285.841461181641,4.23531436920166,2.0,218.592910766602
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0267742406576872,105.026275634766,24.5687580108643,0.301402568817139,6.57504034042358,0.282447218894958,382.008361816406,0.15988652408123,2.0,239.260192871094
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0502124987542629,29.9023609161377,38.0030326843262,0.248686894774437,5.39078330993652,0.0891024321317673,434.800018310547,2.6787633895874,4.0,61.4061584472656
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.028703760355711,68.5682678222656,32.8102722167969,0.237101957201958,2.53890037536621,0.196231469511986,417.758239746094,0.771401882171631,4.0,131.292358398438
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0424882844090462,72.3175582885742,18.3891716003418,0.520342409610748,14.8187618255615,0.316354215145111,272.440124511719,11.7223262786865,0.0,213.974105834961
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0458626598119736,17.2464160919189,21.1235160827637,0.640988647937775,15.6077070236206,0.34344345331192,270.232727050781,12.2702417373657,1.0,52.2129325866699
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0327137559652328,21.1779232025146,28.6510677337646,0.443527340888977,15.1952800750732,0.235910564661026,317.300140380859,2.96429252624512,2.0,58.1610488891602
+InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0360778421163559,124.508880615234,39.6883087158203,0.258456826210022,2.72516131401062,0.0745031982660294,552.608459472656,1.07779157161713,1.0,221.092697143555
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0259875152260065,65.3234481811523,38.5850677490234,0.251584976911545,0.730815172195435,0.315075814723969,408.93017578125,0.902563869953156,3.0,142.207061767578
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0311205312609673,20.2595882415771,18.5683097839355,0.61592823266983,8.67119884490967,0.222987800836563,320.462677001953,5.19439315795898,1.0,60.5593681335449
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0306770578026772,118.836357116699,46.0374450683594,0.18797579407692,3.13705563545227,0.177267998456955,595.712280273438,0.735878825187683,4.0,176.184326171875
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0305588394403458,32.0606994628906,23.841516494751,0.127306953072548,1.72556531429291,0.127917096018791,354.102752685547,1.69221341609955,0.0,90.5406646728516
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0293107107281685,119.89640045166,22.9287929534912,0.362385421991348,10.0623168945312,0.221260190010071,324.4423828125,6.47083139419556,0.0,314.313659667969
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,22.9283084869385,,,,,,1.0,
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0350797288119793,108.330535888672,29.5131378173828,0.208062425255775,3.60855746269226,0.194940939545631,387.207763671875,0.147135108709335,4.0,216.815826416016
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0611785165965557,70.1059951782227,16.4191722869873,0.482346028089523,17.5005149841309,0.294250011444092,269.329528808594,11.4826049804688,1.0,185.91242980957
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0278438199311495,26.1734752655029,13.1763439178467,0.72569751739502,38.5440330505371,0.286775320768356,248.552764892578,3.02126336097717,1.0,86.7631378173828
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0315672047436237,79.9817504882812,25.4007587432861,0.360843002796173,3.75157952308655,0.17585751414299,358.134918212891,2.843829870224,1.0,217.028198242188
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0269894972443581,96.0376052856445,22.3803787231445,0.366767317056656,6.44890689849854,0.152148872613907,343.526397705078,3.40623497962952,1.0,265.951507568359
+InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,,55.01513671875,,,,,,2.0,
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0397089943289757,8.0659408569336,30.0354804992676,0.477567970752716,7.5813250541687,0.174712404608727,331.759094238281,4.39450073242188,1.0,23.2023963928223
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0297387409955263,72.8311080932617,56.807788848877,0.237873703241348,7.01147603988647,0.190481677651405,522.954711914062,2.76157069206238,2.0,120.37540435791
+InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,0.0498362258076668,92.1290283203125,35.2035140991211,0.324983388185501,4.93299913406372,0.187145680189133,450.179046630859,3.63910031318665,1.0,190.033737182617
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0585889145731926,50.3636894226074,15.5491724014282,0.463390409946442,16.1001358032227,0.295064926147461,214.084777832031,12.0235452651978,1.0,164.248641967773
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0301741566509008,57.374828338623,46.2586517333984,0.201694160699844,2.43546485900879,0.195726349949837,590.626708984375,1.33699715137482,4.0,90.6593475341797
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0299280397593975,30.5941562652588,20.7479305267334,0.141303911805153,1.59977436065674,0.149598017334938,347.067016601562,3.30610513687134,0.0,88.1505737304688
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0565985180437565,33.2243919372559,15.7959651947021,0.455542147159576,21.6524772644043,0.231710523366928,252.886459350586,10.5078296661377,2.0,101.334861755371
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0334554761648178,12.3725614547729,27.8490676879883,0.471219152212143,8.79899978637695,0.170452907681465,367.884307861328,2.5678927898407,1.0,32.0070686340332
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.026797765865922,61.7049560546875,56.807788848877,0.240299105644226,7.36354780197144,0.192416131496429,470.970764160156,0.0726147368550301,2.0,112.901290893555
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0264817140996456,32.9737319946289,31.2062740325928,0.347093939781189,5.09069347381592,0.291010826826096,354.631042480469,1.04331636428833,2.0,77.5490341186523
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0297278948128223,42.7154426574707,31.788688659668,0.155320033431053,3.91256928443909,0.0986850187182426,412.719512939453,1.35789740085602,0.0,103.497512817383
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0364036895334721,45.2339935302734,31.26389503479,0.344407230615616,18.1159801483154,0.173381194472313,355.102416992188,2.61179757118225,2.0,109.672859191895
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0427081473171711,100.614059448242,22.3223781585693,0.420676082372665,10.6864967346191,0.256668001413345,288.103393554688,3.77588438987732,1.0,257.473358154297
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0596768073737621,35.721752166748,19.2583446502686,0.433552473783493,14.8411922454834,0.262060046195984,252.624633789062,10.1336889266968,0.0,103.710990905762
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0363403037190437,57.7029113769531,33.639102935791,0.254357188940048,3.81314158439636,0.205971166491508,342.310516357422,0.241575598716736,4.0,133.76335144043
+InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0406555570662022,121.699920654297,46.1138954162598,0.258827358484268,7.45219135284424,0.142039716243744,538.084228515625,1.74752283096313,1.0,214.685104370117
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0547428168356419,44.2492294311523,20.9479293823242,0.283175587654114,9.93318939208984,0.192339435219765,301.244018554688,7.93972253799438,3.0,124.96898651123
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0476686656475067,56.9029159545898,30.3058948516846,0.296659052371979,7.0714054107666,0.157797455787659,345.473449707031,3.13125038146973,3.0,133.602966308594
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0418132990598679,42.7244567871094,22.8835163116455,0.507853507995605,10.3121843338013,0.285227626562119,343.167755126953,5.55264139175415,1.0,111.56941986084
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0408914089202881,52.682861328125,32.228687286377,0.332853883504868,3.51940488815308,0.129535809159279,432.231506347656,2.98595237731934,2.0,117.75350189209
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.037150040268898,101.846084594727,19.4371719360352,0.364541381597519,9.86263847351074,0.223060309886932,351.151733398438,5.25529670715332,0.0,253.495635986328
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0415906719863415,48.735034942627,20.9343433380127,0.462675213813782,9.86588287353516,0.190973043441772,341.143615722656,4.27118682861328,1.0,134.453659057617
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0503541231155396,43.3696060180664,8.74917221069336,0.704080760478973,38.0174942016602,0.33529144525528,266.272369384766,17.2823753356934,1.0,135.416488647461
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0499434359371662,64.9380340576172,17.3999652862549,0.492988258600235,18.3218688964844,0.297909945249557,265.707214355469,12.8512382507324,0.0,187.676681518555
+InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0435526333749294,81.389518737793,36.0055160522461,0.293444722890854,3.6102123260498,0.146500036120415,420.569488525391,3.57981657981873,1.0,171.967666625977
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.024988504126668,10.0956983566284,30.4042739868164,0.588961839675903,3.42168498039246,0.106841154396534,346.676391601562,0.0,1.0,28.6414089202881
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0468066595494747,51.0590896606445,17.8407573699951,0.51353257894516,10.9352178573608,0.210716232657433,328.918426513672,6.30231332778931,1.0,145.794570922852
+InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,58.658203125,,,,,,6.0,
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0476180799305439,43.8237724304199,21.1235160827637,0.500778317451477,14.9033699035645,0.278809010982513,319.740600585938,11.102087020874,1.0,112.564712524414
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0346836298704147,26.5492153167725,16.3275508880615,0.611802160739899,12.7394752502441,0.195750147104263,276.525451660156,5.70312929153442,1.0,89.2865829467773
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0441822670400143,32.3291854858398,18.0299301147461,0.518762111663818,16.620475769043,0.281464129686356,288.276123046875,4.28387546539307,1.0,96.3512115478516
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.0342285186052322,15.005425453186,31.7378597259521,0.492011576890945,9.80835151672363,0.263627767562866,339.20947265625,5.79699420928955,1.0,39.3704719543457
+InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.056536216288805,80.0326461791992,32.9187240600586,0.260224342346191,8.19644832611084,0.158806562423706,332.674468994141,3.80120277404785,2.0,175.984619140625
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0450243838131428,81.5994110107422,29.023136138916,0.31835675239563,13.0738048553467,0.213520795106888,387.727386474609,4.86161708831787,2.0,177.464370727539
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.025578560307622,60.0745010375977,19.6915512084961,0.243740737438202,11.0438623428345,0.243635922670364,358.485137939453,1.56305229663849,0.0,167.57878112793
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0324312523007393,30.3240947723389,14.1411371231079,0.784664988517761,29.8584976196289,0.30280938744545,292.961853027344,7.93133640289307,1.0,91.6095962524414
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0527183264493942,75.810302734375,20.0339641571045,0.385465145111084,7.82213830947876,0.197033479809761,322.637390136719,10.4967641830444,2.0,188.439300537109
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0250061582773924,21.012020111084,20.1655158996582,0.453695327043533,1.84766411781311,0.378768533468246,302.544067382812,1.14352893829346,2.0,61.9984703063965
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0386435426771641,50.940372467041,27.2563438415527,0.432092308998108,9.72134399414062,0.126548081636429,344.602569580078,0.811872363090515,0.0,138.763961791992
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0250053480267525,46.5091285705566,37.0178604125977,0.381623536348343,16.052339553833,0.197305977344513,431.557312011719,1.11069619655609,1.0,98.1991271972656
+InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0500593930482864,201.2138671875,48.5198936462402,0.145495057106018,3.69188904762268,0.278312683105469,579.91796875,6.55177974700928,1.0,297.518096923828
+InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0403210148215294,55.5707664489746,31.26389503479,0.28043520450592,12.7544021606445,0.232679039239883,365.749816894531,1.66105926036835,2.0,128.08415222168
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0328186452388763,51.7573356628418,33.0714454650879,0.457969725131989,14.5945100784302,0.242723405361176,505.379425048828,6.62064123153687,1.0,91.6831817626953
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0412814021110535,24.6562366485596,25.4455165863037,0.409353107213974,3.89374256134033,0.0947123765945435,372.395111083984,0.586779594421387,0.0,62.7135925292969
+InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0432546697556973,72.5845031738281,40.3818588256836,0.258870452642441,4.40865755081177,0.111979752779007,523.186645507812,5.07816505432129,1.0,122.995307922363
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0352067276835442,59.5744857788086,12.8623790740967,0.532485544681549,16.4990673065186,0.395839780569077,227.343673706055,0.0,1.0,205.942398071289
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,28.233585357666,,,,,,3.0,
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0230337418615818,88.7529907226562,22.5307579040527,0.379169851541519,9.42693996429443,0.230917051434517,339.846466064453,3.02925634384155,0.0,234.903854370117
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0516274645924568,27.4712066650391,19.7967224121094,0.455906242132187,13.6718282699585,0.422991335391998,270.200042724609,19.4728221893311,0.0,79.3451156616211
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0349012054502964,13.3903932571411,27.8490676879883,0.464744687080383,10.4164619445801,0.166492521762848,374.888061523438,2.92810869216919,1.0,33.7033653259277
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0329872071743011,29.2350959777832,17.6543445587158,0.157267838716507,5.38604307174683,0.157976180315018,301.822631835938,3.38641929626465,0.0,96.8618469238281
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0529508925974369,45.2255058288574,22.7851371765137,0.337012231349945,11.6996278762817,0.204937219619751,224.434265136719,4.23441123962402,2.0,128.793151855469
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0344518646597862,77.7450408935547,12.0603790283203,0.371445685625076,25.2306060791016,0.390548408031464,360.982208251953,9.33448791503906,0.0,215.370834350586
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0366840735077858,38.998363494873,25.6083087921143,0.443287938833237,4.45206451416016,0.173523664474487,389.159271240234,2.61799263954163,1.0,97.690673828125
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0267851538956165,30.4391326904297,33.0714454650879,0.484924793243408,2.56868004798889,0.0717489868402481,513.841003417969,1.18566429615021,1.0,58.6339797973633
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0409380830824375,44.7209129333496,11.8427581787109,0.678773164749146,37.3468894958496,0.373988658189774,247.842864990234,9.2000150680542,1.0,136.567520141602
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0428197979927063,76.3515853881836,31.1587238311768,0.264996498823166,11.4635887145996,0.230691328644753,366.065521240234,0.82706218957901,2.0,169.08561706543
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0243662353605032,28.1538791656494,34.8314476013184,0.405153214931488,17.4574527740479,0.175294801592827,424.366180419922,0.496150642633438,1.0,60.2280387878418
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0308095030486584,40.611270904541,16.0739650726318,0.337058454751968,23.8549060821533,0.187653392553329,281.680511474609,0.920625567436218,0.0,144.174957275391
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0419085249304771,73.6843948364258,11.8427581787109,0.633866548538208,31.7350635528564,0.352618426084518,326.024139404297,8.5885066986084,1.0,184.005645751953
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0531919598579407,56.8219375610352,16.8759651184082,0.580948829650879,19.8040828704834,0.351063817739487,281.518371582031,13.614236831665,0.0,160.338424682617
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.035517729818821,72.7479782104492,30.3907222747803,0.290784299373627,5.39934682846069,0.151613429188728,383.994262695312,0.143041133880615,1.0,162.605941772461
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0359962470829487,84.4047775268555,19.4371719360352,0.38882240653038,12.8449354171753,0.236620470881462,306.030670166016,5.75798225402832,0.0,232.263854980469
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0351516492664814,90.5986328125,20.8671722412109,0.398700773715973,14.4905014038086,0.164421781897545,345.553924560547,4.85222005844116,1.0,237.232391357422
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0375042408704758,16.2560024261475,20.8899307250977,0.497509658336639,0.879172146320343,0.243415161967278,296.279144287109,1.55398094654083,1.0,48.9271049499512
+InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0296295136213303,90.9158325195312,43.3334808349609,0.225085705518723,1.99356770515442,0.217419430613518,536.782165527344,0.287454515695572,3.0,148.181243896484
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0563157089054585,23.5805511474609,21.2015151977539,0.257808536291122,9.30912590026855,0.175761759281158,263.398223876953,4.21093130111694,4.0,72.6514587402344
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0503870770335197,39.4627304077148,20.0511379241943,0.399423480033875,13.9285669326782,0.256222575902939,290.143859863281,10.2367115020752,2.0,117.654411315918
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0381169430911541,17.7389144897461,29.9778594970703,0.488007932901382,15.5378656387329,0.258643597364426,365.141540527344,6.9805064201355,1.0,41.8400421142578
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0286008603870869,25.3102149963379,24.2238941192627,0.444196999073029,0.850374281406403,0.192425072193146,325.039672851562,0.508326768875122,2.0,69.2562484741211
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0269356034696102,9.40541076660156,32.7026519775391,0.465961277484894,0.247026458382607,0.0720965266227722,387.442993164062,0.858068466186523,1.0,24.2424278259277
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0371119193732738,36.6291580200195,20.216344833374,0.604933142662048,13.920069694519,0.138233885169029,309.133148193359,0.986830174922943,0.0,110.28092956543
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0309710875153542,20.2954845428467,17.0719299316406,0.46658119559288,3.72055673599243,0.381613403558731,247.259155273438,3.16832375526428,2.0,64.8233947753906
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0211244449019432,32.6871490478516,25.6951026916504,0.229195594787598,7.80330514907837,0.0946466848254204,379.786773681641,1.8550877571106,0.0,86.0671081542969
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0427938438951969,100.81364440918,19.9023780822754,0.46854367852211,13.1701259613037,0.286295801401138,320.834716796875,11.4762105941772,0.0,259.142059326172
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0245723035186529,22.2433166503906,30.9426536560059,0.480688333511353,0.0,0.0680053532123566,429.44140625,0.541590392589569,1.0,51.7959289550781
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0388073213398457,40.9714431762695,29.4191017150879,0.190361648797989,2.23703861236572,0.189274147152901,322.483795166016,0.958339095115662,6.0,98.6562271118164
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,18.3215160369873,,,,,,0.0,
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0386875160038471,28.8967590332031,25.6083087921143,0.459243059158325,1.85303795337677,0.0937117338180542,359.105316162109,1.94456362724304,1.0,79.5746459960938
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0339253954589367,19.3976135253906,21.1303081512451,0.474806219339371,6.96379995346069,0.165455833077431,313.400299072266,3.56871628761292,2.0,57.7074813842773
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0427563600242138,48.1045455932617,31.3215160369873,0.319557011127472,9.9764347076416,0.101044669747353,386.640594482422,3.4356791973114,2.0,108.225311279297
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0341931730508804,45.2347717285156,20.5919303894043,0.358534932136536,2.57308840751648,0.336031466722488,344.88916015625,0.380438506603241,2.0,115.988777160645
+InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.0385408587753773,68.645393371582,51.473445892334,0.239072218537331,2.44425344467163,0.208795085549355,507.632446289062,0.07879588752985,2.0,119.123359680176
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0384472571313381,9.38229274749756,19.0015163421631,0.498373985290527,7.45658922195435,0.193950444459915,301.720977783203,3.12783360481262,2.0,28.9825668334961
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0584496706724167,34.78271484375,10.0827579498291,0.701161861419678,22.6839828491211,0.376232892274857,241.581634521484,16.5212383270264,1.0,109.432632446289
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0545084364712238,60.3821754455566,15.4271717071533,0.407264024019241,25.6811141967773,0.2759148478508,274.241729736328,17.2848815917969,2.0,167.793548583984
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0483360588550568,55.9671173095703,17.1227588653564,0.507710754871368,24.0308990478516,0.255588263273239,311.317077636719,11.4459781646729,1.0,156.049865722656
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0340575613081455,53.8894577026367,34.0294799804688,0.251945078372955,4.67817163467407,0.157146871089935,346.53857421875,0.533742189407349,4.0,129.4970703125
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0224689804017544,20.1960487365723,19.3635158538818,0.637060701847076,28.2301445007324,0.276179373264313,269.247283935547,0.729579329490662,1.0,64.4087982177734
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0401750318706036,26.5472602844238,21.1879291534424,0.40827602148056,2.72961187362671,0.166304036974907,310.406433105469,0.941406786441803,2.0,79.5605087280273
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0413652844727039,107.000480651855,33.6299285888672,0.273009747266769,4.6636643409729,0.175796866416931,440.677185058594,0.0331714451313019,2.0,216.957077026367
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0330807752907276,40.979679107666,20.216344833374,0.50446617603302,20.2138385772705,0.273667603731155,295.155792236328,1.747114777565,1.0,122.245086669922
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0233446303755045,23.0414848327637,28.9822731018066,0.320008009672165,12.5680255889893,0.0750084295868874,399.311676025391,1.49008738994598,0.0,57.7030067443848
+InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0311977006494999,16.3884353637695,30.4042739868164,0.528392553329468,13.859227180481,0.283343851566315,302.048828125,4.12444019317627,1.0,47.8028106689453
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0350179225206375,22.6708889007568,19.3635158538818,0.577921748161316,29.5431060791016,0.233971536159515,293.226409912109,8.52802562713623,1.0,65.837532043457
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0293519496917725,11.2918853759766,26.8842735290527,0.560956358909607,6.7895450592041,0.082998275756836,365.507873535156,1.69104051589966,1.0,29.9034538269043
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0565354600548744,52.016357421875,22.7851371765137,0.297381103038788,2.8794858455658,0.187592387199402,264.720581054688,4.78901672363281,2.0,137.681579589844
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0355786420404911,60.110538482666,32.5974807739258,0.389753848314285,12.9534044265747,0.207315981388092,406.152557373047,3.43051815032959,2.0,131.53434753418
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0359877794981003,75.8095703125,12.0603790283203,0.332887500524521,25.6122627258301,0.755373358726501,306.366607666016,28.2690124511719,0.0,220.510940551758
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0502006597816944,92.266372680664,29.3919296264648,0.349955379962921,12.2286891937256,0.211476296186447,383.456817626953,8.08876132965088,0.0,196.000152587891
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.033381711691618,22.3863220214844,18.0299301147461,0.673323392868042,32.2339935302734,0.298523545265198,281.489440917969,9.42571640014648,1.0,67.9686584472656
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0226259380578995,34.5576171875,22.2783088684082,0.351452738046646,28.0181484222412,0.111906878650188,388.707275390625,2.69593858718872,0.0,88.9039611816406
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0204461365938187,39.2340927124023,22.4571018218994,0.574389457702637,27.1051387786865,0.248535916209221,326.608612060547,0.977014899253845,1.0,104.960655212402
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0266297813504934,24.962646484375,30.4110660552979,0.400769293308258,0.708217799663544,0.171093374490738,356.888427734375,0.387407213449478,2.0,63.211109161377
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0363665521144867,44.0713119506836,41.0762405395508,0.313850402832031,6.80333185195923,0.128780692815781,512.122314453125,2.93151044845581,1.0,82.5615768432617
+InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,,,118.308479309082,,,,,,12.0,
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0463637374341488,49.577766418457,28.8095169067383,0.257154077291489,5.12641954421997,0.112550802528858,383.436553955078,1.61050474643707,1.0,103.500129699707
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0340625010430813,67.5703659057617,30.4042739868164,0.435015439987183,16.2912006378174,0.239683777093887,479.451507568359,5.86433935165405,1.0,124.814064025879
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.028183825314045,98.7254638671875,33.6631011962891,0.216043516993523,1.13824474811554,0.203545659780502,448.394714355469,0.0768148377537727,4.0,184.614974975586
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0319973342120647,35.093204498291,17.5445518493652,0.446474432945251,18.0137939453125,0.272993803024292,264.712585449219,2.11198043823242,0.0,115.037300109863
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0414041429758072,72.3526611328125,19.3539657592773,0.463573008775711,9.8031063079834,0.190252125263214,347.345733642578,5.63553857803345,1.0,196.347671508789
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0209974087774754,84.3603744506836,23.7667579650879,0.377435147762299,15.9514036178589,0.204858437180519,329.060699462891,1.12099874019623,1.0,227.188446044922
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0328697487711906,75.1587982177734,20.4019641876221,0.342803776264191,6.09822797775269,0.166753813624382,332.977935791016,1.02785968780518,1.0,214.269729614258
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0485827066004276,39.5367546081543,7.99337911605835,0.433564394712448,14.4711780548096,0.461804836988449,183.290893554688,0.0,1.0,156.48161315918
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0510351806879044,36.4970893859863,19.6339302062988,0.358029544353485,11.1547250747681,0.261761009693146,272.586669921875,1.22657263278961,3.0,97.4839782714844
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0354913845658302,13.5588998794556,30.9426536560059,0.432430922985077,9.67946815490723,0.154916271567345,404.171112060547,3.64639759063721,1.0,31.786994934082
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0538715235888958,96.5527954101562,16.5737934112549,0.228176265954971,10.3711290359497,0.153453320264816,125.688545227051,4.47843503952026,1.0,254.176544189453
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0422553792595863,23.0756797790527,19.3635158538818,0.577871263027191,31.087495803833,0.228377759456635,325.089721679688,14.1345157623291,1.0,60.9039688110352
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0419087782502174,59.8512229919434,34.6278953552246,0.240300014615059,1.47134637832642,0.202323764562607,353.571044921875,0.90988177061081,2.0,131.252883911133
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0388669446110725,29.4576206207275,14.9431371688843,0.520833790302277,15.8710479736328,0.483215779066086,263.304656982422,13.5438785552979,0.0,91.5385360717773
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0400544926524162,40.8395385742188,22.3519306182861,0.428198307752609,8.88986492156982,0.0925065875053406,331.830444335938,0.541112542152405,0.0,109.779541015625
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0354246012866497,31.4138317108154,6.98917198181152,0.971684873104095,56.4518661499023,0.373753756284714,231.91162109375,11.0958242416382,1.0,108.320381164551
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0379826612770557,31.9622459411621,24.2747230529785,0.481080412864685,6.1918478012085,0.213993474841118,339.990051269531,4.69610214233398,1.0,90.5803298950195
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.050248708575964,18.4023818969727,13.1831369400024,0.538345456123352,9.82747077941895,0.166586115956306,270.511901855469,3.83263516426086,2.0,56.3074951171875
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0363763459026814,28.9088459014893,22.5147228240967,0.493833303451538,3.30162215232849,0.11196544021368,321.896850585938,1.45146632194519,1.0,87.98046875
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,16.6963443756104,,,,,,0.0,
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0345626920461655,43.248104095459,27.7879295349121,0.122065909206867,1.58158898353577,0.124977208673954,369.081451416016,2.84492969512939,0.0,117.177673339844
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0339817330241203,10.690845489502,18.5683097839355,0.617441117763519,13.711597442627,0.221564680337906,258.939971923828,3.69570422172546,1.0,38.025806427002
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.034613836556673,31.7219944000244,21.5499305725098,0.554238498210907,18.9093322753906,0.335192173719406,284.003387451172,4.2637038230896,0.0,95.882827758789
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.025795491412282,46.773323059082,13.64075756073,0.449470728635788,30.8166656494141,0.199925646185875,327.360015869141,2.89848756790161,0.0,142.880386352539
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0376708172261715,19.8353404998779,16.3275508880615,0.60963761806488,16.5368404388428,0.192768275737762,272.997924804688,5.68021965026855,1.0,66.0905685424805
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0777387619018555,32.3734817504883,12.6447582244873,0.420636683702469,15.7646999359131,0.23176221549511,160.652435302734,9.44916248321533,2.0,107.699829101562
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0221160352230072,21.9448986053467,16.2699298858643,0.714009404182434,31.9856624603271,0.308901399374008,254.886581420898,1.04916942119598,1.0,73.2268371582031
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0393646880984306,41.4374885559082,25.0767230987549,0.380082637071609,18.1307392120361,0.191340863704681,301.879241943359,2.79809665679932,2.0,116.310195922852
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0304925888776779,69.8404388427734,10.7575855255127,0.272291779518127,7.50641441345215,0.306040614843369,231.931671142578,0.0,1.0,238.328414916992
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0154746435582638,129.965789794922,30.2807579040527,0.162995100021362,10.7345304489136,0.217010170221329,413.664489746094,0.0,0.0,314.181640625
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0321967490017414,54.6952209472656,25.8719291687012,0.33776119351387,14.3227729797363,0.191861912608147,299.059051513672,0.681819260120392,2.0,145.782760620117
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0418664589524269,52.1590957641602,17.8407573699951,0.479131400585175,9.2007532119751,0.197765305638313,309.269866943359,5.91496467590332,1.0,158.792709350586
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0346585400402546,102.749382019043,21.4155864715576,0.413545697927475,11.847975730896,0.251303434371948,300.143035888672,9.37861728668213,0.0,280.649627685547
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0383988469839096,5.92992925643921,20.7615165710449,0.5,5.1099967956543,0.0734926536679268,267.0107421875,1.5851628780365,2.0,20.6167011260986
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0145454844459891,143.326095581055,23.1747932434082,0.142810046672821,8.4466028213501,0.198917925357819,411.185302734375,1.23862862586975,0.0,348.568145751953
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0362871438264847,89.9090423583984,37.6771011352539,0.276937991380692,11.1362743377686,0.0669617801904678,466.898101806641,1.20580399036407,1.0,177.296829223633
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0265796612948179,80.8144607543945,24.0447578430176,0.339994519948959,3.76655411720276,0.318322151899338,331.858795166016,0.240259259939194,2.0,212.096054077148
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0306766927242279,75.4894256591797,42.8598594665527,0.260415077209473,3.54500365257263,0.162676706910133,458.057098388672,0.0,3.0,150.479797363281
+InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,,36.143482208252,,,,,,4.0,
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0297256279736757,145.359420776367,29.4123783111572,0.653269469738007,15.1439599990845,0.396946519613266,384.840087890625,15.3935661315918,0.0,325.333068847656
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0204432867467403,34.5434494018555,10.5471715927124,0.5,36.3754539489746,0.198054999113083,238.067016601562,0.298971027135849,0.0,145.099685668945
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0398942790925503,41.2762107849121,24.111930847168,0.40962690114975,4.25798368453979,0.177199512720108,306.486419677734,2.66931629180908,1.0,113.374168395996
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.041331872344017,70.6429443359375,31.4899291992188,0.311061859130859,10.6570024490356,0.106447644531727,404.864135742188,4.00941467285156,1.0,160.872344970703
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0438343957066536,10.8126564025879,17.603515625,0.661579966545105,17.6917419433594,0.350636571645737,246.724853515625,9.46329498291016,1.0,35.9875564575195
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0494777783751488,36.3730850219727,16.2177581787109,0.471541583538055,10.1521615982056,0.193486675620079,227.316802978516,5.8083963394165,1.0,122.703178405762
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0515910163521767,40.0298156738281,16.5403442382812,0.372160762548447,17.434886932373,0.270037800073624,220.149597167969,1.47766447067261,3.0,115.991493225098
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0551005452871323,82.1931381225586,15.7785863876343,0.228948265314102,4.76061677932739,0.153675153851509,259.762359619141,4.50907325744629,1.0,230.563507080078
+InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,,,60.6614799499512,,,,,,5.0,
+InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.037034060806036,122.816055297852,35.5119285583496,0.301302284002304,4.30753517150879,0.18223349750042,397.829864501953,5.27707386016846,0.0,260.156219482422
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0206637121737003,60.3314361572266,28.6442737579346,0.47148671746254,16.0591793060303,0.209037065505981,478.053833007812,0.552210450172424,1.0,117.808479309082
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0252846106886864,63.3429832458496,25.0427227020264,0.226982742547989,3.51653051376343,0.213865876197815,300.280853271484,0.59859561920166,4.0,159.412506103516
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,40.2346878051758,,,,,,3.0,
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0296349450945854,129.445510864258,32.1403427124023,0.308893978595734,2.51592779159546,0.157588109374046,475.668762207031,0.713654458522797,0.0,267.552368164062
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0359832979738712,23.5778865814209,19.3635158538818,0.559560000896454,18.5012702941895,0.303332686424255,284.62890625,3.44911479949951,1.0,71.6514587402344
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0171232614666224,120.443374633789,20.7999992370605,0.260772943496704,4.67736196517944,0.23927104473114,348.213043212891,2.56594038009644,1.0,328.945831298828
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0318581722676754,28.5358047485352,40.2234115600586,0.357797801494598,8.25126552581787,0.128179311752319,515.986083984375,3.06810736656189,1.0,52.9374732971191
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0363048501312733,68.1575317382812,22.2847576141357,0.370684623718262,12.6152296066284,0.225817576050758,289.322509765625,3.91151356697083,0.0,193.014343261719
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0315253250300884,50.8727416992188,25.821102142334,0.339600324630737,4.50688695907593,0.258689552545547,395.675018310547,0.146437883377075,3.0,112.563819885254
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0184639599174261,43.5972709655762,31.4538955688477,0.416658699512482,15.046046257019,0.223426312208176,329.421844482422,0.0,1.0,119.270401000977
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0301119387149811,25.1652851104736,21.7467231750488,0.606658339500427,5.04486656188965,0.118422865867615,305.838989257812,0.0,1.0,80.1047210693359
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0509193763136864,7.28307580947876,11.0543441772461,0.515679061412811,10.0696458816528,0.263350993394852,215.087371826172,5.91907739639282,2.0,29.746955871582
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0488739684224129,54.963005065918,25.0699291229248,0.425906836986542,9.6428279876709,0.242122560739517,340.972625732422,4.84204721450806,1.0,143.277725219727
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.027183685451746,64.9758148193359,38.997444152832,0.216248527169228,0.806765139102936,0.179498538374901,420.933258056641,0.406439065933228,4.0,125.515182495117
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.050014603883028,83.4986953735352,31.1519298553467,0.307006597518921,4.18799257278442,0.1481723934412,410.55322265625,6.89187717437744,1.0,177.081665039062
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0335424765944481,49.1044654846191,29.4462738037109,0.339877158403397,10.4730195999146,0.265375077724457,365.830963134766,1.34365582466125,2.0,104.198211669922
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0444735586643219,7.89921283721924,19.0015163421631,0.465595871210098,4.01788854598999,0.181707128882408,289.420043945312,3.36853718757629,2.0,25.5511302947998
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.047885574400425,39.9805335998535,19.2583446502686,0.436047166585922,16.2056560516357,0.263501137495041,254.719192504883,5.6135048866272,0.0,120.563659667969
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0527297966182232,80.3377838134766,32.1167221069336,0.281295627355576,11.8802833557129,0.196526169776917,429.345275878906,7.070472240448,2.0,170.358978271484
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0627523586153984,17.139289855957,21.9323081970215,0.369088262319565,8.4825496673584,0.19631652534008,276.383209228516,7.73908996582031,3.0,47.2133255004883
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0281583219766617,22.7702579498291,15.4747228622437,0.72658497095108,5.86351633071899,0.279890567064285,340.765502929688,3.95652985572815,1.0,65.2750625610352
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0353653207421303,28.4428730010986,12.9295511245728,0.652766108512878,19.7798004150391,0.35086378455162,227.989105224609,5.34013605117798,1.0,103.991851806641
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.037661474198103,57.3744583129883,29.9303092956543,0.335459798574448,18.1134624481201,0.160438537597656,349.877502441406,1.72054123878479,2.0,139.506942749023
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0330709777772427,48.6916084289551,28.2754802703857,0.413069576025009,25.9012088775635,0.181147009134293,439.520660400391,11.0746355056763,1.0,96.951805114746
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.019482085481286,37.4021530151367,21.5879306793213,0.337834596633911,20.9890327453613,0.164897680282593,308.183837890625,0.0,0.0,121.363128662109
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0530049987137318,45.0244140625,22.7851371765137,0.338392823934555,11.8632001876831,0.205735564231873,220.19677734375,4.37834310531616,2.0,128.94499206543
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0215050131082535,47.9593811035156,19.8279304504395,0.373046219348907,26.8394298553467,0.107733801007271,331.203704833984,2.25221109390259,0.0,144.803268432617
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0251538269221783,65.3238983154297,15.4007577896118,0.340854078531265,20.3542346954346,0.193016529083252,347.932861328125,0.0,0.0,187.748580932617
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0631891265511513,54.5318145751953,15.5491724014282,0.462030112743378,16.2897186279297,0.294157326221466,251.307281494141,12.0646505355835,1.0,155.966384887695
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0614843256771564,57.8522758483887,11.8427581787109,0.638587474822998,32.5170097351074,0.339341580867767,312.602020263672,15.0814237594604,1.0,141.80680847168
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0264488812536001,42.024341583252,17.8407573699951,0.487146615982056,7.89120864868164,0.335770219564438,286.718780517578,1.82679712772369,1.0,138.731918334961
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0402972660958767,35.7327919006348,21.607551574707,0.456806927919388,10.0501937866211,0.149195104837418,298.732879638672,4.20483827590942,1.0,111.409484863281
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0385273583233356,32.1210098266602,27.7371025085449,0.475043147802353,16.6673450469971,0.28706431388855,299.136047363281,6.22979164123535,0.0,90.2468948364258
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0367382429540157,21.7082653045654,20.9675159454346,0.378663122653961,4.71256256103516,0.258468717336655,289.910369873047,1.25178790092468,3.0,62.0686340332031
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0675924271345139,51.5158538818359,20.656343460083,0.302698880434036,11.0859889984131,0.192760556936264,252.038162231445,3.72269749641418,3.0,144.166107177734
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0312955565750599,78.6115646362305,36.7314796447754,0.237950250506401,2.95457720756531,0.249823182821274,435.439147949219,0.49544420838356,3.0,159.193786621094
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0254892334342003,9.97565937042236,20.6971015930176,0.706711530685425,3.98501563072205,0.111853905022144,321.611724853516,1.22979545593262,1.0,30.4832496643066
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,23.2051372528076,,,,,,2.0,
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0260365083813667,59.8755569458008,13.64075756073,0.479308158159256,31.3204517364502,0.139952003955841,376.871215820312,1.36880481243134,0.0,158.875381469727
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0485896095633507,59.5418128967285,17.3999652862549,0.454008400440216,12.1538648605347,0.276288628578186,266.937255859375,10.4883127212524,0.0,179.521881103516
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0215574987232685,39.435489654541,22.4571018218994,0.569150924682617,27.0524406433105,0.24625052511692,342.942626953125,1.11517155170441,1.0,100.993934631348
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0248169470578432,57.1098594665527,17.5871715545654,0.286732971668243,18.0543975830078,0.218197420239449,303.052734375,1.1116464138031,0.0,188.448593139648
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0459220074117184,35.3603286743164,14.5099296569824,0.726159512996674,37.5965995788574,0.384863525629044,308.950134277344,17.3174133300781,1.0,87.154312133789
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0631368458271027,55.5696296691895,18.7267570495605,0.328806936740875,12.2013540267944,0.198836371302605,192.244750976562,2.39727377891541,1.0,161.445785522461
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0210299808532,24.7161979675293,16.2699298858643,0.718996107578278,32.3523826599121,0.317445576190948,276.076843261719,0.958390593528748,1.0,76.9798812866211
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0427038967609406,59.7169456481934,31.3926887512207,0.258839070796967,8.3813304901123,0.221418976783752,361.344390869141,2.3396782875061,3.0,132.165496826172
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0583723708987236,47.558235168457,17.0129642486572,0.425883561372757,20.0972232818604,0.218627825379372,258.498748779297,9.70140171051025,1.0,137.645645141602
+InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.0376684926450253,45.7348442077637,47.2634124755859,0.282651275396347,6.01880645751953,0.115978896617889,558.765014648438,3.43802571296692,1.0,78.8451385498047
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0272401683032513,30.0129833221436,21.92551612854,0.401249706745148,1.78263318538666,0.37431925535202,334.0341796875,0.423786073923111,2.0,80.583625793457
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0302660558372736,32.4507064819336,20.7479305267334,0.148478701710701,2.6802670955658,0.149769186973572,334.803131103516,3.19061279296875,0.0,96.9247436523438
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0424008145928383,42.8293876647949,24.2747230529785,0.3874451816082,3.00114631652832,0.174585074186325,368.536956787109,2.72669887542725,1.0,113.822288513184
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0388344116508961,68.4511489868164,32.8678932189941,0.237805634737015,2.3094003200531,0.197957754135132,412.832824707031,0.560295403003693,2.0,140.712921142578
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0228885989636183,35.3344802856445,28.6442737579346,0.473349720239639,20.6385879516602,0.20480090379715,400.419860839844,0.502375543117523,1.0,79.5783996582031
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0376180931925774,43.5394821166992,19.3113441467285,0.454501152038574,5.75605058670044,0.198910474777222,278.616729736328,3.70945906639099,1.0,128.799575805664
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0395261570811272,14.7574806213379,26.8842735290527,0.52226310968399,14.144660949707,0.276798814535141,338.156585693359,7.39701509475708,1.0,37.650146484375
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0366784371435642,84.3148803710938,19.5181713104248,0.264708876609802,14.2750616073608,0.431733995676041,322.997314453125,0.0,1.0,223.69157409668
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0277728792279959,33.688346862793,26.9351024627686,0.119644358754158,2.81446504592896,0.12166415899992,403.928192138672,1.45069718360901,0.0,83.4018249511719
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0240692272782326,90.2127532958984,19.1003799438477,0.279885351657867,19.7522754669189,0.212951257824898,364.154418945312,6.09429693222046,0.0,247.732147216797
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0333093293011189,26.4446220397949,28.7018947601318,0.423399031162262,2.1573326587677,0.0979548022150993,360.502868652344,1.03797423839569,1.0,72.3324890136719
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0374570079147816,44.0976066589355,19.4211368560791,0.50793445110321,6.52251815795898,0.222293540835381,334.987274169922,4.20453786849976,1.0,126.779724121094
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0255886726081371,29.2027721405029,15.7383441925049,0.491292715072632,20.0777435302734,0.224844977259636,216.436859130859,0.93338143825531,2.0,98.2022399902344
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0433244369924068,63.7266426086426,18.3647575378418,0.43228867650032,16.144115447998,0.180824369192123,324.347045898438,1.22832345962524,1.0,176.190002441406
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0325338952243328,31.1654758453369,21.6618957519531,0.546405911445618,25.1211452484131,0.195747256278992,349.487396240234,3.54654049873352,1.0,78.8076400756836
+InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0425224825739861,60.6885681152344,56.807788848877,0.229145035147667,4.36575412750244,0.183492049574852,475.761108398438,2.9372239112854,2.0,105.987861633301
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0458375923335552,125.196197509766,22.217586517334,0.293390810489655,8.44734668731689,0.179367944598198,305.380523681641,5.24170970916748,0.0,302.487945556641
+InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,40.8294448852539,,,,,,0.0,
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0281024798750877,21.6742515563965,18.9879302978516,0.243879184126854,2.30090141296387,0.164927110075951,317.894348144531,4.86713314056396,0.0,68.1806793212891
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0221121571958065,25.5553798675537,22.7951011657715,0.405542314052582,14.7993497848511,0.0950225442647934,372.346862792969,1.88767981529236,0.0,68.6332626342773
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.036766305565834,19.1890506744385,10.8847579956055,0.545291900634766,13.3707218170166,0.440886080265045,223.3935546875,3.24447393417358,2.0,64.9033355712891
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0311649292707443,39.5406150817871,24.6435165405273,0.535645842552185,14.964747428894,0.324218541383743,320.378509521484,4.19584131240845,0.0,109.452667236328
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0413384363055229,54.1451568603516,14.9363441467285,0.600044727325439,19.3101100921631,0.321850091218948,306.226501464844,5.28302764892578,1.0,152.598007202148
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0240764394402504,28.5373134613037,16.2699298858643,0.643676042556763,32.8861045837402,0.260570973157883,267.23828125,1.3275260925293,1.0,89.6471328735352
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0434511937201023,71.7524337768555,20.9267578125,0.28859880566597,12.3942012786865,0.23945440351963,281.514495849609,2.74863910675049,2.0,201.054748535156
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0413573570549488,32.0664749145508,22.5147228240967,0.469004660844803,10.0837287902832,0.192444369196892,326.541656494141,4.40626764297485,1.0,92.1339492797852
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.051044087857008,25.0228500366211,19.3635158538818,0.580548107624054,19.3770885467529,0.307953417301178,293.372375488281,13.6455593109131,1.0,67.4361190795898
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.031895786523819,129.373748779297,46.1426887512207,0.268412441015244,2.01039361953735,0.182991549372673,549.183837890625,4.90593862533569,2.0,217.282943725586
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0599197149276733,33.4780349731445,15.3627576828003,0.595431268215179,20.5012626647949,0.35981348156929,229.610961914062,13.7227153778076,0.0,110.788276672363
+InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.0338126122951508,63.3317985534668,44.5386161804199,0.336263597011566,11.3959226608276,0.184024453163147,531.372253417969,3.40742516517639,1.0,108.486053466797
+InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0407959446310997,86.3472213745117,38.1946868896484,0.237717106938362,0.245047137141228,0.280326962471008,468.658386230469,4.95055723190308,4.0,177.177322387695
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0259756408631802,34.6768646240234,17.2279300689697,0.250435680150986,5.7887601852417,0.140902906656265,338.964141845703,4.08023262023926,0.0,102.302459716797
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0430123209953308,19.8475074768066,14.9431371688843,0.51909738779068,13.2606239318848,0.177729547023773,265.288391113281,4.02217197418213,2.0,65.2374725341797
+InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0467891730368137,39.7816314697266,44.2842407226562,0.209955886006355,2.46347379684448,0.0740679726004601,554.107177734375,0.335424661636353,2.0,66.0532379150391
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0447613559663296,73.7755432128906,19.1599655151367,0.4180548787117,19.7158851623535,0.210457667708397,339.276336669922,9.54403591156006,1.0,190.912063598633
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0321821495890617,29.6940269470215,20.7479305267334,0.139904662966728,4.71219968795776,0.140554934740067,329.796234130859,2.75489544868469,0.0,90.0374908447266
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.051044087857008,25.0228500366211,19.3635158538818,0.580548107624054,19.3770885467529,0.307953417301178,293.372375488281,13.6455593109131,1.0,67.4361190795898
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,24.6883087158203,,,,,,1.0,
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0512319803237915,42.338752746582,13.1831369400024,0.517098367214203,15.7719478607178,0.277611494064331,288.925415039062,6.06763887405396,2.0,107.177619934082
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0241189952939749,21.6233043670654,23.4151020050049,0.1672582924366,0.689066231250763,0.136309921741486,356.626007080078,0.955899119377136,0.0,60.632999420166
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.052328921854496,89.078369140625,19.1911716461182,0.366105407476425,17.2763233184814,0.222823843359947,240.222503662109,7.64044570922852,0.0,234.275360107422
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0326913818717003,35.9062805175781,25.6083087921143,0.453236699104309,3.99132776260376,0.200786650180817,376.524505615234,2.8649685382843,1.0,93.1830062866211
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0349762625992298,57.512035369873,45.1846199035645,0.204458981752396,1.7759416103363,0.169215217232704,490.824493408203,2.79915642738342,4.0,99.0786437988281
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0617704652249813,35.9460601806641,8.81358623504639,0.5,31.2637557983398,0.268515735864639,162.289794921875,5.86045360565186,2.0,125.08447265625
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0331518985331059,19.2416839599609,27.7371025085449,0.507873058319092,23.1852283477783,0.236114040017128,312.230865478516,6.13343667984009,1.0,53.7653732299805
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0230354517698288,86.2413787841797,18.1111717224121,0.252347499132156,18.0963649749756,0.248479709029198,364.336364746094,1.4534695148468,0.0,236.708114624023
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0362776294350624,79.8698272705078,19.877965927124,0.397027879953384,7.84629583358765,0.169525042176247,354.898895263672,1.11424887180328,1.0,213.178649902344
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0594929344952106,29.1032829284668,8.75596523284912,0.601848840713501,22.744743347168,0.557863891124725,213.54475402832,26.6320762634277,0.0,97.310791015625
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0554972514510155,72.0502777099609,19.4379653930664,0.4108926653862,11.1985807418823,0.248917564749718,295.251495361328,5.3689022064209,1.0,184.631149291992
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0319668352603912,27.6531372070312,34.0362396240234,0.404318630695343,9.19310474395752,0.144845172762871,478.581024169922,3.31642150878906,1.0,55.1608352661133
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0366924144327641,48.5002708435059,24.2171020507812,0.46796640753746,13.4737501144409,0.260540932416916,366.775604248047,5.28531169891357,1.0,116.628211975098
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0330600030720234,19.45676612854,43.3169975280762,0.338333487510681,7.68281745910645,0.121206320822239,502.463592529297,2.79126667976379,1.0,37.0484085083008
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0347630456089973,99.6921691894531,30.6271362304688,0.336067259311676,4.57484912872314,0.137271896004677,449.811218261719,0.90225636959076,0.0,215.120803833008
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0306193716824055,43.6179656982422,18.0299301147461,0.565056145191193,15.882960319519,0.317084610462189,299.246368408203,3.44414949417114,1.0,128.964462280273
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0327785462141037,32.0857315063477,15.4747228622437,0.662882149219513,34.6932411193848,0.237474218010902,305.246215820312,4.1712121963501,1.0,89.7294158935547
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0235169623047113,60.7858734130859,19.3271713256836,0.248176291584969,16.6716346740723,0.183937773108482,310.935607910156,0.832981705665588,0.0,195.493453979492
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0113572971895337,89.4465942382812,18.4767932891846,0.333333343267441,26.6050891876221,0.640204966068268,323.276489257812,9.50305080413818,0.0,276.687591552734
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0497993677854538,56.3058052062988,11.7823791503906,0.385570347309113,15.4387311935425,0.247555032372475,191.702117919922,0.0467116311192513,2.0,198.58659362793
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0354739800095558,17.6855354309082,21.1303081512451,0.490729004144669,5.67401456832886,0.161214843392372,308.036071777344,3.24185991287231,2.0,53.1098175048828
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0280525255948305,14.0131425857544,27.8490676879883,0.487777382135391,7.65720081329346,0.178148671984673,333.736755371094,2.77841448783875,1.0,40.1022987365723
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0521653667092323,45.4569854736328,21.8203449249268,0.326055943965912,11.2264156341553,0.198689684271812,236.977630615234,3.41524338722229,1.0,130.41911315918
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0407510288059711,55.0062561035156,23.4963436126709,0.398723244667053,14.3302431106567,0.248984649777412,288.157135009766,3.25525784492493,2.0,156.58837890625
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0275213308632374,25.1154079437256,23.841516494751,0.134284555912018,1.68922734260559,0.142807096242905,340.706634521484,2.18615651130676,0.0,73.7156372070312
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0349145494401455,27.7352123260498,21.92551612854,0.385390371084213,0.713406205177307,0.352478742599487,331.675109863281,2.91535019874573,2.0,73.7582092285156
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0266097094863653,43.9686698913574,26.3526878356934,0.377485722303391,4.63340711593628,0.308752775192261,378.423919677734,2.26239705085754,2.0,98.1929168701172
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0265827998518944,94.7326354980469,18.6351718902588,0.203294321894646,9.14176559448242,0.203030183911324,395.683166503906,1.48132598400116,0.0,239.415374755859
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0213095713406801,69.0511245727539,15.3807582855225,0.464115828275681,34.4360733032227,0.147976875305176,389.617736816406,3.67947173118591,0.0,177.227874755859
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0358362533152103,36.5166091918945,18.8895511627197,0.470096230506897,19.8675060272217,0.255195647478104,262.305603027344,1.5409072637558,2.0,110.15975189209
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0402603559195995,19.0161647796631,11.8427581787109,0.838823616504669,23.5781898498535,0.210752800107002,247.771881103516,6.21948623657227,1.0,68.9289855957031
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0317002199590206,116.173728942871,46.0374450683594,0.19098873436451,1.92545640468597,0.179609343409538,581.342956542969,0.745598316192627,4.0,171.690811157227
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0515567176043987,75.7834854125977,23.2115516662598,0.311341047286987,4.82345151901245,0.289427250623703,333.860107421875,1.69299006462097,3.0,166.051177978516
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.024308105930686,99.937515258789,31.7538948059082,0.167289659380913,1.96762263774872,0.197788462042809,393.03515625,0.335889756679535,7.0,190.350875854492
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.032912615686655,69.4797668457031,18.9819641113281,0.278384417295456,5.39500617980957,0.385559141635895,269.852081298828,0.0,1.0,206.773574829102
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0535485669970512,83.5192260742188,21.9159641265869,0.352715224027634,8.5884141921997,0.224617183208466,287.569915771484,6.50937986373901,2.0,223.20573425293
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0409487634897232,7.61707735061646,12.3811368942261,0.741925239562988,16.3449230194092,0.265783756971359,220.292633056641,4.78606081008911,1.0,31.4335651397705
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.039769995957613,51.3816680908203,19.9695510864258,0.560090601444244,19.5715637207031,0.338468432426453,297.286468505859,7.2180609703064,0.0,145.328369140625
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0459671840071678,58.3013229370117,19.1667575836182,0.360040187835693,11.9556226730347,0.219104617834091,269.527648925781,1.7691707611084,1.0,175.365478515625
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.071058876812458,12.7765703201294,10.0895509719849,0.545916140079498,15.0340185165405,0.290357887744904,189.907440185547,7.9135193824768,2.0,48.1557655334473
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0385176725685596,45.7580718994141,30.8306884765625,0.453823357820511,9.51233959197998,0.24506214261055,373.714141845703,4.7653021812439,1.0,110.494758605957
+InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0308236852288246,65.3693695068359,37.6638603210449,0.216476455330849,0.99256557226181,0.198368266224861,412.127471923828,1.07924568653107,4.0,123.037406921387
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0273438170552254,61.2764015197754,45.9614105224609,0.186916083097458,0.888967394828796,0.299379050731659,536.801330566406,0.725660681724548,4.0,102.614547729492
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0326347015798092,44.293342590332,27.7371025085449,0.467953950166702,2.86526155471802,0.102309085428715,427.815826416016,0.579146921634674,0.0,102.072792053223
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0357423238456249,115.136528015137,29.869930267334,0.294774770736694,10.342456817627,0.19381158053875,397.417633056641,4.28322172164917,3.0,242.417892456055
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.030631897971034,21.7754154205322,22.5147228240967,0.522183895111084,10.9656438827515,0.167834520339966,331.778198242188,3.66828918457031,1.0,61.7255859375
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0214879363775253,38.7040367126465,16.7343444824219,0.421117931604385,27.6873455047607,0.121619291603565,288.663757324219,2.97834777832031,0.0,134.080001831055
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0230157356709242,17.3858661651611,25.550687789917,0.662963390350342,5.41868734359741,0.115164667367935,347.827758789062,0.0,1.0,48.836540222168
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0586295090615749,39.0750770568848,14.1479301452637,0.471571564674377,18.6944980621338,0.16896003484726,302.429046630859,6.86249446868896,2.0,102.454109191895
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0410046577453613,100.516418457031,19.4371719360352,0.38908514380455,10.925573348999,0.236822351813316,341.582305908203,9.02155017852783,0.0,246.510818481445
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.052942905575037,42.3197555541992,21.8203449249268,0.314166814088821,8.45502281188965,0.191778019070625,239.703353881836,3.22007465362549,1.0,123.376609802246
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0240048803389072,39.2824440002441,37.5562400817871,0.330121904611588,19.484676361084,0.144771233201027,390.973754882812,1.60715961456299,1.0,87.2950134277344
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0316893942654133,55.4785003662109,16.5979652404785,0.254671931266785,11.4956359863281,0.254047274589539,330.674713134766,1.67778337001801,0.0,167.773635864258
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0429968163371086,33.5235366821289,21.1235160827637,0.527730345726013,11.2418117523193,0.296375304460526,305.359771728516,5.88111686706543,1.0,96.7475051879883
+InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,60.9994812011719,,,,,,4.0,
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0424435660243034,43.4535140991211,26.4611377716064,0.398590117692947,10.8120317459106,0.126062422990799,336.531341552734,3.52220273017883,1.0,119.490379333496
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0340378507971764,19.4695491790771,24.7554817199707,0.502277791500092,19.6602993011475,0.179938569664955,348.117980957031,4.14381456375122,1.0,50.2751045227051
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0292602945119143,70.8231887817383,12.3071718215942,0.476484477519989,36.1017227172852,0.231378927826881,378.625305175781,11.6038112640381,0.0,187.053497314453
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0379230566322803,47.0814208984375,24.9139308929443,0.332659155130386,11.2737684249878,0.201584324240685,272.369079589844,1.46270227432251,1.0,128.287857055664
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0423486791551113,69.2279815673828,24.2035503387451,0.311620384454727,9.39819526672363,0.190625265240669,266.574157714844,2.52177858352661,1.0,185.704040527344
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0503315255045891,77.2923278808594,31.953929901123,0.269535571336746,5.18134498596191,0.225494459271431,314.104888916016,0.255293875932693,1.0,178.694564819336
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0371119193732738,36.6291580200195,20.216344833374,0.604933142662048,13.920069694519,0.138233885169029,309.133148193359,0.986830174922943,0.0,110.28092956543
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0421718917787075,33.21826171875,19.4211368560791,0.507396936416626,10.8195085525513,0.208197668194771,315.814971923828,4.76235485076904,1.0,98.5299987792969
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0527470149099827,60.9608688354492,22.6223430633545,0.262844502925873,9.22963809967041,0.215590640902519,245.628494262695,1.86450958251953,2.0,153.065368652344
+InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.0413592047989368,57.4973983764648,35.159481048584,0.262967467308044,6.04363536834717,0.228908434510231,418.236236572266,1.2094087600708,2.0,115.102043151855
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0411188639700413,41.382942199707,21.9831371307373,0.384555906057358,8.0075569152832,0.202815592288971,272.587951660156,0.612314581871033,2.0,122.174240112305
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0425904616713524,58.354133605957,25.8787231445312,0.284440249204636,1.59580540657043,0.267242729663849,362.532867431641,1.66407573223114,3.0,136.161926269531
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0377140156924725,96.4364166259766,20.6731719970703,0.389370679855347,18.3741989135742,0.198769107460976,355.736145019531,8.63265895843506,1.0,239.34049987793
+InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,40.8579635620117,,,,,,2.0,
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0317544117569923,22.7351722717285,15.4747228622437,0.679154396057129,14.1219396591187,0.245661273598671,311.712585449219,5.55952453613281,1.0,68.3752288818359
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0423407293856144,65.3834838867188,19.1599655151367,0.39520263671875,19.2459163665771,0.202089697122574,304.141632080078,6.65415477752686,1.0,185.306060791016
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0265775099396706,68.1888732910156,20.680757522583,0.273102194070816,19.9782543182373,0.208355635404587,366.407592773438,6.04140853881836,0.0,186.101135253906
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0230548549443483,104.869972229004,24.7559642791748,0.38729339838028,17.2283554077148,0.212869361042976,369.416015625,0.241000354290009,1.0,253.370315551758
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0239615309983492,26.825532913208,31.7378597259521,0.436604499816895,19.2726993560791,0.188902601599693,390.697723388672,0.421791970729828,1.0,61.6905860900879
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0690983608365059,55.7161102294922,19.6915512084961,0.304292470216751,7.8253116607666,0.185684844851494,214.93830871582,3.55729341506958,2.0,157.442352294922
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0610461756587029,32.2531929016113,8.74917221069336,0.662332355976105,24.9173278808594,0.364921301603317,197.137496948242,9.12227153778076,1.0,124.167266845703
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0387006029486656,60.4167976379395,24.9139308929443,0.307228475809097,10.2631845474243,0.252720803022385,336.473846435547,1.85976850986481,2.0,145.241012573242
+InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0383136160671711,48.8462982177734,58.6729621887207,0.293146342039108,5.77714443206787,0.160423412919044,538.055725097656,5.34818410873413,1.0,82.6361236572266
+InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,31.6251010894775,,,,,,0.0,
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0548261478543282,13.0162563323975,23.8618946075439,0.349363148212433,6.57505083084106,0.129669025540352,315.181945800781,1.90471351146698,3.0,36.9628028869629
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.00280094076879323,124.904182434082,20.1200008392334,0.183313235640526,9.89004611968994,0.289203733205795,356.069427490234,0.600274443626404,0.0,350.786041259766
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0359554179012775,64.4463195800781,28.9655151367188,0.3036068379879,1.91084957122803,0.285148501396179,399.319305419922,0.699467778205872,2.0,144.480041503906
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.053351067006588,28.6373844146729,9.83596515655518,0.697343468666077,25.0826110839844,0.371335417032242,205.583267211914,12.03453540802,1.0,104.530921936035
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0399861261248589,23.6588001251221,14.5607576370239,0.16666667163372,2.26430296897888,0.16666667163372,259.056243896484,5.40515375137329,0.0,91.3268814086914
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.03779636323452,117.439880371094,22.512378692627,0.518916308879852,12.827431678772,0.316302448511124,349.909973144531,12.4271297454834,0.0,283.727142333984
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0418331325054169,94.6649932861328,30.3499298095703,0.33417209982872,13.1522750854492,0.224007546901703,434.345550537109,5.1003885269165,1.0,199.840255737305
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0233122315257788,63.2571182250977,26.3526878356934,0.375631362199783,4.85668992996216,0.310881644487381,432.605651855469,1.51540529727936,2.0,127.037422180176
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0212308038026094,16.5948791503906,28.9822731018066,0.32842031121254,5.92094326019287,0.0535108782351017,359.635192871094,1.14707338809967,0.0,46.1436462402344
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0448146685957909,72.3674468994141,29.2427234649658,0.199860855937004,2.55562281608582,0.186783105134964,305.581024169922,0.769504010677338,5.0,161.861404418945
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0323540382087231,29.2802925109863,20.1655158996582,0.406344592571259,14.1181240081787,0.317272663116455,228.835678100586,1.18735778331757,2.0,88.8733444213867
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0295026339590549,25.4440002441406,20.6971015930176,0.643463611602783,11.6181221008301,0.347709894180298,306.307159423828,6.26133298873901,1.0,74.3172378540039
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0489942207932472,15.9323682785034,20.6971015930176,0.607556700706482,19.655668258667,0.322004318237305,302.482757568359,14.4035053253174,1.0,41.9752769470215
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0337019748985767,15.706995010376,13.978343963623,0.507239401340485,4.75260305404663,0.414494305849075,224.432434082031,3.18060994148254,2.0,55.8619918823242
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0188737437129021,34.7847900390625,16.2699298858643,0.718521237373352,34.1317329406738,0.317218124866486,286.712951660156,0.468875855207443,1.0,104.078872680664
+InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,36.5766868591309,,,,,,6.0,
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0364925637841225,77.112548828125,23.0555515289307,0.320595443248749,3.49686431884766,0.298031270503998,359.854797363281,2.24944353103638,2.0,187.451263427734
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0397859290242195,12.0804452896118,26.8842735290527,0.525565028190613,8.51650524139404,0.278763711452484,329.424987792969,7.48652458190918,1.0,32.4319763183594
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0240117143839598,31.1413516998291,37.9250335693359,0.377928704023361,16.6610946655273,0.163515761494637,469.300933837891,0.550231456756592,1.0,60.6587219238281
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0378063805401325,35.1823463439941,30.8306884765625,0.444610953330994,15.7388849258423,0.268674403429031,330.212127685547,5.93174076080322,0.0,90.7488555908203
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0319301560521126,69.4569931030273,24.0211372375488,0.278834581375122,19.444522857666,0.122726194560528,391.355407714844,0.439991354942322,0.0,177.478057861328
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0376535765826702,116.036407470703,26.9223785400391,0.477038651704788,10.5695343017578,0.29011145234108,312.629943847656,3.65176200866699,1.0,283.552276611328
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0364998318254948,68.4143981933594,18.9819641113281,0.274702072143555,5.7039041519165,0.380970895290375,285.712646484375,0.0,1.0,201.383026123047
+InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0220052599906921,106.236106872559,31.8115158081055,0.328552484512329,4.36026954650879,0.200098872184753,455.535003662109,1.58914828300476,0.0,222.834930419922
+InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,,,30.6483097076416,,,,,,2.0,
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0686368569731712,9.2614107131958,11.0543441772461,0.5,7.56927490234375,0.179841175675392,208.18896484375,4.78210306167603,2.0,37.6696586608887
+InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0304710827767849,224.564651489258,44.7255172729492,0.235388368368149,7.1795482635498,0.143682554364204,520.901794433594,1.97705948352814,0.0,364.325500488281
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0209254771471024,33.7969703674316,17.6575508117676,0.486536622047424,23.4125423431396,0.162756025791168,278.219696044922,0.030710743740201,0.0,121.475830078125
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0262156017124653,64.9751281738281,21.3607578277588,0.421857237815857,22.8987598419189,0.254720419645309,296.308807373047,2.83575749397278,1.0,185.330993652344
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0461459383368492,92.8363647460938,10.7267932891846,0.384534329175949,31.9054126739502,0.531400680541992,387.357543945312,29.078592300415,0.0,239.665817260742
+InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0428288653492928,63.9511375427246,33.8326873779297,0.249498307704926,7.90123653411865,0.217183887958527,400.904815673828,0.901578545570374,3.0,128.393264770508
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0361914448440075,158.156021118164,39.7507247924805,0.203916251659393,0.383282005786896,0.197927236557007,597.795532226562,1.25753450393677,3.0,251.577392578125
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.039960939437151,39.6302642822266,25.0767230987549,0.359585016965866,7.47700071334839,0.192894145846367,300.666839599609,0.727951288223267,2.0,109.938613891602
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0497242324054241,20.5032749176025,14.5099296569824,0.731956720352173,34.3113594055176,0.388215303421021,259.865051269531,16.9529438018799,1.0,58.5122108459473
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.021056579425931,64.6903228759766,31.8822746276855,0.287921130657196,11.1920623779297,0.0693169757723808,480.528778076172,0.0736048072576523,0.0,134.623199462891
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0442636981606483,18.7512359619141,13.2339649200439,0.643164932727814,17.5788917541504,0.203332528471947,222.030624389648,5.73062038421631,1.0,75.1967010498047
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0374742075800896,10.0696420669556,18.5683097839355,0.59903472661972,13.5145606994629,0.214601278305054,279.971435546875,4.99903297424316,1.0,33.284553527832
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.018677981570363,51.70458984375,15.1539649963379,0.336679548025131,22.1470375061035,0.192337721586227,281.14892578125,0.0,0.0,183.904647827148
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0392426438629627,40.3020172119141,24.6435165405273,0.49431374669075,25.0016288757324,0.298709332942963,303.633117675781,6.40982055664062,0.0,107.280380249023
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0368741899728775,116.982833862305,26.240758895874,0.259337365627289,8.65596294403076,0.158669963479042,339.327331542969,2.18328499794006,1.0,260.786590576172
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.04470569267869,92.7538223266602,20.5823783874512,0.396290302276611,11.1504669189453,0.242146223783493,274.871063232422,3.36940860748291,1.0,244.651397705078
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0287960413843393,86.8162002563477,28.1031360626221,0.359549582004547,12.4308309555054,0.226403653621674,341.560668945312,3.74135875701904,2.0,213.059616088867
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.041199266910553,18.4588394165039,23.7906875610352,0.561690390110016,17.7079086303711,0.297695219516754,338.389739990234,8.70620059967041,1.0,46.2440719604492
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0330740921199322,52.6393585205078,26.2983436584473,0.342278242111206,14.2803745269775,0.224318832159042,286.241607666016,1.43912303447723,2.0,145.666564941406
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0226983167231083,61.4950866699219,17.5871715545654,0.321488827466965,22.7422122955322,0.183834508061409,307.543090820312,0.965484976768494,0.0,199.955993652344
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0313174054026604,33.8533325195312,37.129825592041,0.379638344049454,19.8579406738281,0.136003583669662,471.961151123047,3.15309453010559,1.0,64.5724945068359
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0443194806575775,67.3694610595703,18.5261726379395,0.395281612873077,16.4354705810547,0.205633968114853,270.873870849609,7.58568668365479,1.0,191.404571533203
+InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,58.901481628418,,,,,,5.0,
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0401671379804611,62.2904434204102,28.5899295806885,0.38914880156517,5.24203014373779,0.103620365262032,399.3193359375,0.293284863233566,0.0,150.901107788086
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0390993431210518,44.7068824768066,35.6910667419434,0.330033451318741,3.43062686920166,0.11857133358717,457.598083496094,2.73320841789246,1.0,91.3330078125
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0307382997125387,104.887397766113,21.4155864715576,0.409644156694412,11.3045482635498,0.250082403421402,307.777160644531,7.44099092483521,0.0,287.262542724609
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0291115045547485,55.0200729370117,23.5295162200928,0.253748625516891,3.07125115394592,0.218229219317436,299.227752685547,0.899054944515228,4.0,135.046157836914
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0421034768223763,44.6221580505371,22.4163436889648,0.361336678266525,10.7123670578003,0.230767548084259,221.652618408203,5.49303483963013,2.0,128.814346313477
+InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0347689352929592,66.7371139526367,35.9682731628418,0.212690114974976,2.78629970550537,0.227494657039642,312.986083984375,1.49526965618134,5.0,150.368194580078
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0321513563394547,25.3563003540039,30.4110660552979,0.333715349435806,13.6475067138672,0.222106233239174,377.934509277344,2.26312112808228,2.0,59.9630889892578
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0306878555566072,65.9949340820312,8.96679306030273,0.333333343267441,22.7199974060059,0.712559044361115,264.560455322266,14.745135307312,0.0,231.355255126953
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0506635122001171,55.4733390808105,32.0658950805664,0.315648287534714,8.6477108001709,0.191249772906303,331.061614990234,6.9089560508728,2.0,122.778114318848
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0339127220213413,43.1252555847168,19.8475513458252,0.465333878993988,30.6585636138916,0.277167707681656,262.253082275391,4.06191253662109,1.0,131.424072265625
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0198096074163914,36.6144027709961,25.6951026916504,0.230910569429398,6.71648645401001,0.106442138552666,375.793884277344,2.22520875930786,0.0,97.432144165039
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0591647326946259,55.9911918640137,18.8895511627197,0.379434138536453,14.9120779037476,0.241596788167953,260.602600097656,4.24896955490112,2.0,158.412490844727
+InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,,35.6118965148926,,,,,,6.0,
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0389752425253391,117.200561523438,46.0374450683594,0.190817102789879,1.26618134975433,0.179461821913719,553.610046386719,1.08361577987671,4.0,176.154922485352
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0442416183650494,15.0968236923218,15.9079303741455,0.471505552530289,4.8187837600708,0.193905726075172,285.568389892578,4.43972778320312,2.0,48.799243927002
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0332465097308159,27.9216289520264,19.4211368560791,0.546760857105255,9.93582057952881,0.175126060843468,310.315521240234,5.09837770462036,1.0,85.0005340576172
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.00874211173504591,69.7170562744141,12.2399997711182,0.25,16.0765762329102,0.5,258.532135009766,2.35864877700806,0.0,258.532135009766
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0305837709456682,39.3795623779297,30.0286884307861,0.108760438859463,0.738799750804901,0.103349797427654,424.325988769531,2.10340452194214,0.0,92.8049697875977
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0425911173224449,37.6603698730469,18.4563446044922,0.57377564907074,24.6414413452148,0.347007542848587,260.912536621094,7.30804443359375,0.0,115.906997680664
+InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.059139434248209,107.389022827148,33.7207221984863,0.233461573719978,8.74971675872803,0.195346176624298,369.442535400391,3.60616040229797,2.0,208.318069458008
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.023493941873312,43.0353813171387,31.8822746276855,0.291741669178009,11.5165481567383,0.0682657137513161,431.732574462891,0.687130689620972,0.0,99.6806411743164
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0427451245486736,38.2185134887695,19.6339302062988,0.361556887626648,13.1798143386841,0.265050649642944,244.090911865234,0.241729080677032,3.0,110.268020629883
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0405863896012306,94.7537841796875,22.6911716461182,0.398048311471939,10.5084390640259,0.242370620369911,295.845794677734,3.01329493522644,1.0,248.336166381836
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0437028296291828,55.1248168945312,18.7107582092285,0.532572686672211,11.2465467453003,0.218528717756271,336.647674560547,6.53597736358643,1.0,154.0810546875
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0117880180478096,63.5803642272949,13.5735864639282,0.25,13.8313856124878,0.354643374681473,272.488403320312,0.0,0.0,233.332366943359
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0313186161220074,36.4612007141113,25.6083087921143,0.475317060947418,3.27582287788391,0.107782803475857,379.294586181641,1.35671019554138,1.0,94.4134674072266
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0426542013883591,54.5711631774902,22.1719303131104,0.326332598924637,11.1151247024536,0.305621832609177,292.575042724609,2.82574987411499,2.0,143.15544128418
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0509436875581741,85.1322860717773,19.8869647979736,0.298063278198242,13.9635887145996,0.417248457670212,332.659912109375,5.10441923141479,1.0,217.317687988281
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0490653477609158,57.2023277282715,16.8759651184082,0.534971296787262,15.3115520477295,0.325246334075928,262.550231933594,12.1741352081299,0.0,174.077850341797
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0299533382058144,66.2888641357422,29.60227394104,0.154963120818138,7.37342548370361,0.0855061486363411,506.085083007812,1.98993289470673,0.0,130.983627319336
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0298436339944601,33.042781829834,26.7791023254395,0.35540983080864,4.66608905792236,0.3285813331604,316.002838134766,1.47768187522888,2.0,87.5139389038086
+InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0352512784302235,95.839210510254,43.5262756347656,0.265791296958923,3.61818957328796,0.128366842865944,491.839813232422,2.05077791213989,1.0,173.419998168945
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0297798942774534,23.205322265625,20.1655158996582,0.432473361492157,3.02982211112976,0.353728055953979,289.075775146484,2.65870046615601,2.0,65.6405258178711
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0615954324603081,57.5984573364258,17.6779651641846,0.392114788293839,11.2898206710815,0.238836407661438,210.12028503418,5.50017595291138,0.0,172.759689331055
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0482330359518528,44.0701484680176,19.4211368560791,0.494645655155182,8.95963764190674,0.179773390293121,339.009582519531,6.23188924789429,1.0,123.403327941895
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0270174331963062,20.8575115203857,23.7906875610352,0.58131068944931,11.9693145751953,0.311669677495956,314.143646240234,3.46117544174194,1.0,60.3098640441895
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0531089715659618,27.7891502380371,14.1479301452637,0.466913968324661,23.9555511474609,0.168452322483063,293.909423828125,3.43211603164673,2.0,76.3610534667969
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0263621006160975,51.4672470092773,28.7855167388916,0.258083432912827,8.92280673980713,0.200389608740807,319.719207763672,0.857069671154022,4.0,129.893646240234
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0384701415896416,81.245491027832,20.1491718292236,0.454972088336945,21.3791961669922,0.232139989733696,321.521850585938,10.3447933197021,1.0,220.46907043457
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0592471621930599,33.5867614746094,23.316722869873,0.472192406654358,14.8863859176636,0.250268638134003,273.217010498047,11.4936809539795,2.0,88.9508209228516
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0443972088396549,59.5121383666992,7.45358610153198,0.5,40.5810012817383,0.500762104988098,324.193969726562,26.362642288208,0.0,183.569549560547
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0232235174626112,36.3682479858398,25.6951026916504,0.355240732431412,13.2494096755981,0.0853804126381874,390.587005615234,2.01156091690063,0.0,93.1117630004883
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0407577492296696,29.2745113372803,22.4638957977295,0.487601637840271,19.2603549957275,0.259353280067444,308.795349121094,7.06277132034302,2.0,77.5905227661133
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.028605617582798,63.4699668884277,16.4881725311279,0.365022003650665,17.1284503936768,0.224032253026962,281.102111816406,1.55001270771027,0.0,193.490325927734
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0192407369613647,30.6632843017578,19.3635158538818,0.644374489784241,25.1409454345703,0.290758311748505,293.686492919922,0.438909947872162,1.0,92.1642684936523
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0409817174077034,41.3253211975098,31.9031028747559,0.246498793363571,2.35872197151184,0.115472048521042,391.571411132812,0.174309119582176,1.0,90.7352447509766
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.023477939888835,44.3268928527832,41.0186195373535,0.35413259267807,16.1768112182617,0.153220057487488,533.282104492188,0.43367075920105,1.0,76.5626754760742
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0233612153679132,4.7350025177002,19.8951015472412,0.187427252531052,1.26728188991547,0.0759071484208107,314.985321044922,1.17545509338379,0.0,15.0324554443359
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0176502279937267,95.7854690551758,23.7071723937988,0.208334013819695,11.7775201797485,0.28050097823143,361.018646240234,0.0,0.0,265.320007324219
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0374115481972694,83.1749801635742,29.5943088531494,0.217999920248985,7.17069053649902,0.204176470637321,388.616424560547,1.5410578250885,4.0,163.383804321289
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0402574241161346,107.890419006348,31.406343460083,0.311814188957214,12.6452827453613,0.210690677165985,426.930633544922,4.63153028488159,2.0,218.14518737793
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0218785889446735,20.4790649414062,29.0706882476807,0.493609577417374,20.2708282470703,0.230346888303757,299.901672363281,0.0,1.0,60.0615081787109
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0530203767120838,28.2429008483887,16.3275508880615,0.526972889900208,11.5163097381592,0.216230019927025,274.155914306641,6.46722555160522,1.0,95.4121017456055
\ No newline at end of file
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index 04a37a9..f00dd56 100644
--- a/cv/data/csv/FHM_joelib.csv
+++ b/cv/data/csv/FHM_joelib.csv
@@ -1,536 +1,536 @@
-SMILES,HBD1,TopologicalRadius,HBD2,NumberOfAtoms,HeavyBonds,BasicGroups,AromaticOHGroups,AcidicGroups,GraphShapeCoefficient,HBA1,GeometricalDiameter,HBA2,NumberOfBonds,NO2Groups,AliphaticOHGroups,RotatableBonds,LogP,NumberOfHal,HeteroCycles,TopologicalDiameter,OSOGroups,HydrophobicGroups,AromaticBonds,ZagrebIndex1,KierShape1,MolecularWeight,KierShape2,GeometricalRadius,MolarRefractivity,KierShape3,FractionRotatableBonds,SO2Groups,PolarSurfaceArea
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,1.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,13.0,0.0,0.0,2.0,3.5156,0.0,0.0,6.0,0.0,0.0,6.0,62.0,11.0769230769231,158.138996124268,4.48148148148148,0.0,59.0324,2.47933884297521,0.153846153846154,0.0,26.02
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,1.0,0.0,10.0,11.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,2.8398,0.0,0.0,5.0,0.0,0.0,11.0,50.0,6.69421487603306,120.109996795654,2.93877551020408,0.0,43.948,1.38271604938272,0.0,0.0,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.0,1.0,1.0,20.0,21.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,21.0,0.0,1.0,3.0,5.5995,5.0,0.0,10.0,0.0,0.0,12.0,106.0,16.3718820861678,361.417990684509,6.01171875,0.0,86.1928,3.27662105889352,0.142857142857143,0.0,20.23
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,8.0,0.0,0.0,6.0,3.7418,1.0,0.0,8.0,0.0,6.0,0.0,30.0,9.0,175.991996765137,8.0,0.0,47.17,8.0,0.75,0.0,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,5.0,4.0,0.0,2.0,12.0,1.0,0.0,2.0,1.6361,0.0,0.0,6.0,0.0,0.0,6.0,56.0,10.0833333333333,162.079996109009,4.296875,0.0,42.3163,2.49307479224377,0.166666666666667,0.0,83.12
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.0,1.0,2.0,17.0,18.0,0.0,0.0,0.0,7.0,5.0,0.0,5.0,18.0,0.0,2.0,2.0,1.2522,0.0,1.0,8.0,0.0,1.0,6.0,88.0,13.4320987654321,220.142994880676,5.32544378698225,0.0,58.317,2.29072315558802,0.111111111111111,0.0,82.25
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,5.0,1.0,0.0,1.0,10.0,0.0,0.0,2.0,2.1207,0.0,0.0,6.0,0.0,0.0,6.0,44.0,8.1,124.097996711731,4.0,0.0,42.0078,2.28571428571429,0.2,0.0,20.23
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,3.0,1.6034,0.0,0.0,7.0,0.0,0.0,6.0,54.0,10.0833333333333,156.095995903015,4.88888888888889,0.0,44.6633,2.77777777777778,0.25,0.0,46.53
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,1.0,1.0,1.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,1.0,0.0,1.3114,0.0,0.0,4.0,0.0,3.0,0.0,30.0,5.14285714285714,88.0649976730347,2.34375,0.0,29.0918,1.5,0.0,0.0,20.23
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,2.1525,1.0,0.0,6.0,0.0,0.0,6.0,40.0,7.11111111111111,135.52899646759,3.2396694214876,0.0,36.8395,2.0,0.111111111111111,0.0,17.07
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,0.0,14.0,15.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,15.0,0.0,0.0,3.0,4.486,0.0,0.0,9.0,0.0,0.0,12.0,66.0,10.5155555555556,208.265998840332,5.77777777777778,0.0,64.598,3.59183673469388,0.2,0.0,50.6
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,1.39,0.0,1.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,86.072998046875,2.34375,0.0,28.974,1.5,0.0,0.0,12.89
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,1.1645,1.0,1.0,4.0,0.0,0.0,6.0,36.0,6.125,121.525997161865,2.52,0.0,34.762,1.48760330578512,0.0,0.0,3.88
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,1.0,1.0,10.0,10.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,10.0,0.0,1.0,3.0,1.0577,0.0,0.0,7.0,0.0,0.0,6.0,42.0,8.1,128.085996627808,4.7603305785124,0.0,39.0228,3.11111111111111,0.3,0.0,29.46
-InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,1.0,0.0,26.0,25.0,0.0,0.0,0.0,15.0,7.0,0.0,7.0,25.0,0.0,0.0,21.0,4.5944,0.0,0.0,16.0,0.0,6.0,0.0,104.0,26.0,359.164992332458,19.7530864197531,0.0,102.6435,18.1728395061728,0.84,0.0,82.26
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,3.0,1.5163,0.0,0.0,7.0,0.0,0.0,6.0,54.0,10.0833333333333,156.095995903015,4.88888888888889,0.0,44.9335,2.49307479224377,0.25,0.0,35.53
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,7.0,0.0,0.0,1.0,3.7268,6.0,0.0,3.0,0.0,0.0,0.0,38.0,8.0,236.739994049072,1.75,0.0,40.58,2.22222222222222,0.142857142857143,0.0,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,1.0,1.0,1.0,10.0,9.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,9.0,0.0,1.0,2.0,1.6577,4.0,0.0,4.0,0.0,0.0,0.0,48.0,10.0,152.045994758606,2.56,0.0,27.2488,1.99111111111111,0.222222222222222,0.0,20.23
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,1.0,1.0,1.0,16.0,16.0,0.0,1.0,0.0,5.0,1.0,0.0,1.0,16.0,0.0,0.0,2.0,4.2956,0.0,0.0,6.0,0.0,0.0,6.0,84.0,14.0625,196.163994789124,4.3491124260355,0.0,70.2438,3.25,0.125,0.0,20.23
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,1.0,2.0,8.0,8.0,0.0,2.0,0.0,3.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,1.0978,0.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,104.063997268677,2.52,0.0,29.7716,1.48760330578512,0.0,0.0,40.46
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,1.0,2.0,11.0,11.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,11.0,0.0,1.0,1.0,2.8768,2.0,0.0,5.0,0.0,0.0,6.0,52.0,9.09090909090909,184.988995552063,3.6,0.0,45.9195,1.97530864197531,0.0909090909090909,0.0,44.08
-InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,2.0,1.0,2.0,25.0,28.0,0.0,2.0,0.0,11.0,4.0,0.0,6.0,28.0,0.0,0.0,2.0,2.9014,0.0,2.0,12.0,0.0,0.0,22.0,138.0,18.3673469387755,324.202991485596,7.55264723378941,0.0,91.1036,3.45303210463734,0.0714285714285714,0.0,100.88
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,0.74878,1.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,73.4819984436035,3.0,0.0,16.333,4.0,0.0,0.0,23.79
-InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,1.0,2.0,12.0,12.0,0.0,0.0,2.0,5.0,3.0,0.0,5.0,12.0,0.0,0.0,2.0,-2.1914,0.0,1.0,6.0,0.0,0.0,6.0,56.0,10.0833333333333,162.079996109009,4.296875,0.0,34.271,2.77777777777778,0.166666666666667,0.0,93.15
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,1.0,1.0,13.0,14.0,0.0,1.0,0.0,6.0,1.0,0.0,1.0,14.0,0.0,0.0,1.0,3.0592,0.0,0.0,7.0,0.0,0.0,12.0,64.0,9.55102040816327,160.130995750427,4.48148148148148,0.0,53.5428,2.26843100189036,0.0714285714285714,0.0,20.23
-InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,1.0,1.0,1.0,18.0,17.0,1.0,0.0,0.0,9.0,4.0,0.0,4.0,17.0,0.0,0.0,12.0,0.299300000000001,0.0,0.0,10.0,0.0,0.0,0.0,72.0,18.0,234.145994186401,12.0554016620499,0.0,72.8347,9.6,0.705882352941177,0.0,41.36
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,11.0,0.0,0.0,2.0,2.6225,0.0,0.0,7.0,0.0,0.0,6.0,50.0,9.09090909090909,136.108996391296,4.13265306122449,0.0,45.9185,2.5,0.181818181818182,0.0,17.07
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,7.0,0.0,0.0,3.0,1.8675,0.0,0.0,5.0,0.0,5.0,0.0,30.0,8.0,100.0759973526,3.9375,0.0,34.683,2.8125,0.428571428571429,0.0,17.07
-InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,1.0,1.0,1.0,19.0,19.0,0.0,0.0,0.0,12.0,3.0,0.0,3.0,19.0,0.0,1.0,9.0,5.0338,0.0,0.0,13.0,0.0,6.0,6.0,82.0,17.0526315789474,238.180994033813,10.7479338842975,0.0,80.7108,8.0,0.473684210526316,0.0,41.82
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,2.1814,1.0,0.0,4.0,0.0,2.0,0.0,14.0,5.0,127.947998046875,4.0,0.0,28.702,4.0,0.5,0.0,0.0
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,10.0,0.0,0.0,7.0,2.2959,0.0,0.0,9.0,0.0,4.0,0.0,40.0,11.0,140.096996307373,8.1,0.0,45.298,7.90123456790123,0.7,0.0,26.3
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,2.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,12.0,0.0,0.0,1.0,0.1977,0.0,0.0,6.0,0.0,2.0,0.0,62.0,10.0833333333333,148.123996734619,3.04709141274238,0.0,54.4862,2.77777777777778,0.0833333333333333,0.0,55.28
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,1.0,0.0,15.0,16.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,16.0,0.0,0.0,2.0,3.7571,2.0,0.0,10.0,0.0,0.0,12.0,74.0,11.484375,198.126994132996,5.36507936507936,0.0,52.874,3.5,0.125,0.0,9.23
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,5.0,0.0,0.0,3.0,1.3755,0.0,0.0,5.0,0.0,3.0,0.0,18.0,6.0,76.0539979934692,5.0,0.0,25.589,5.33333333333333,0.6,0.0,17.07
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,1.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,6.0,4.0,0.0,2.0,13.0,1.0,0.0,3.0,2.0989,0.0,0.0,7.0,0.0,0.0,6.0,60.0,11.0769230769231,172.098996162415,5.0242214532872,0.0,50.8454,3.0,0.230769230769231,0.0,81.07
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,9.0,0.0,0.0,7.0,3.2728,0.0,0.0,9.0,0.0,2.0,0.0,34.0,10.0,160.22200012207,9.0,0.0,55.232,9.14285714285714,0.777777777777778,0.0,50.6
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,1.7913,1.0,0.0,3.0,0.0,1.0,0.0,10.0,4.0,115.93699836731,3.0,0.0,24.085,4.0,0.333333333333333,0.0,0.0
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,1.0,0.0,6.0,6.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.3406,0.0,0.0,3.0,0.0,6.0,0.0,24.0,4.16666666666667,72.0659980773926,2.22222222222222,0.0,27.702,1.33333333333333,0.0,0.0,0.0
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,0.91998,0.0,0.0,3.0,0.0,1.0,0.0,10.0,4.0,50.0399990081787,3.0,0.0,15.904,4.0,0.0,0.0,23.79
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,3.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,1.4406,1.0,1.0,4.0,0.0,0.0,6.0,36.0,6.125,125.513997077942,2.52,0.0,30.9118,1.48760330578512,0.0,0.0,33.12
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,1.0,0.0,14.0,14.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,14.0,0.0,0.0,4.0,2.477,0.0,0.0,7.0,0.0,0.0,6.0,64.0,12.0714285714286,174.13799571991,5.77777777777778,0.0,58.4305,3.27272727272727,0.285714285714286,0.0,20.31
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,5.0,0.0,0.0,1.0,1.4313,0.0,0.0,3.0,0.0,0.0,0.0,24.0,6.0,76.0539979934692,1.63265306122449,0.0,26.762,5.33333333333333,0.2,0.0,9.23
-InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,1.0,1.0,1.0,15.0,16.0,0.0,1.0,0.0,9.0,3.0,0.0,3.0,16.0,0.0,0.0,2.0,3.8076,0.0,0.0,10.0,0.0,0.0,12.0,72.0,11.484375,188.144995689392,5.915,0.0,58.7248,3.8109640831758,0.125,0.0,44.95
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,5.0,0.0,0.0,2.0,2.0202,2.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,118.949996948242,3.2,0.0,30.58,3.0,0.4,0.0,0.0
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,1.0,0.0,19.0,18.0,0.0,0.0,0.0,8.0,8.0,0.0,8.0,18.0,0.0,0.0,11.0,2.7724,0.0,0.0,9.0,0.0,0.0,0.0,82.0,19.0,311.21199798584,9.83364839319471,0.0,77.791,7.3728,0.611111111111111,0.0,138.26
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,1.0,0.0,10.0,12.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,2.8326,0.0,0.0,4.0,0.0,10.0,0.0,60.0,5.625,120.109996795654,1.77777777777778,0.0,41.662,0.777777777777778,0.0,0.0,0.0
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,9.0,0.0,0.0,5.0,2.37416,0.0,0.0,9.0,0.0,4.0,0.0,34.0,10.0,124.101997375488,9.0,0.0,38.928,9.14285714285714,0.555555555555556,0.0,47.58
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,11.0,0.0,0.0,1.0,3.196,2.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,182.992995262146,3.6,0.0,46.4665,2.21453287197232,0.0909090909090909,0.0,17.07
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,6.0,0.0,0.0,3.0,1.7656,0.0,0.0,5.0,0.0,3.0,0.0,24.0,7.0,88.0649976730347,4.16666666666667,0.0,30.206,6.0,0.5,0.0,17.07
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.0,1.0,1.0,13.0,14.0,0.0,0.0,0.0,7.0,1.0,0.0,0.0,14.0,0.0,0.0,2.0,3.4302,0.0,0.0,8.0,0.0,0.0,12.0,62.0,9.55102040816327,158.138996124268,5.0242214532872,0.0,56.1667,3.0,0.142857142857143,0.0,12.03
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,2.3174,0.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,124.097996711731,2.93877551020408,0.0,42.3178,1.75,0.0,0.0,20.23
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,1.0,0.0,14.0,13.0,0.0,0.0,0.0,8.0,5.0,0.0,5.0,13.0,0.0,0.0,9.0,4.4208,0.0,0.0,9.0,0.0,0.0,0.0,56.0,14.0,255.261001586914,8.32,0.0,73.22,7.04,0.692307692307692,0.0,110.96
-InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,1.0,1.0,1.0,13.0,14.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,14.0,0.0,1.0,1.0,2.7051,0.0,0.0,7.0,0.0,2.0,6.0,64.0,9.55102040816327,160.130995750427,4.48148148148148,0.0,53.6578,2.26843100189036,0.0714285714285714,0.0,20.23
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,1.0,1.0,1.0,10.0,9.0,1.0,0.0,0.0,5.0,0.0,0.0,0.0,9.0,0.0,0.0,3.0,-1.2291,0.0,0.0,6.0,0.0,0.0,0.0,36.0,10.0,122.105997085571,7.11111111111111,0.0,44.1967,5.53086419753086,0.333333333333333,0.0,4.44
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,2.0,1.0,1.0,6.0,5.0,1.0,0.0,0.0,4.0,1.0,0.0,1.0,5.0,0.0,1.0,3.0,-1.438,0.0,0.0,5.0,0.0,0.0,0.0,18.0,6.0,78.0499982833862,5.0,0.0,26.5532,5.33333333333333,0.6,0.0,36.84
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,2.1386,0.0,0.0,5.0,0.0,0.0,0.0,18.0,6.0,72.0659980773926,5.0,0.0,29.628,5.33333333333333,0.2,0.0,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,9.0,0.0,0.0,3.0,3.9648,0.0,0.0,5.0,0.0,0.0,0.0,46.0,10.0,160.22200012207,2.93877551020408,0.0,54.688,9.14285714285714,0.333333333333333,0.0,50.6
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,1.0,0.0,17.0,18.0,0.0,0.0,0.0,9.0,2.0,0.0,2.0,18.0,0.0,0.0,3.0,4.5982,2.0,0.0,10.0,0.0,0.0,12.0,84.0,13.4320987654321,259.046993255615,6.25,0.0,68.3655,3.72889417360285,0.166666666666667,0.0,26.3
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,1.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,11.0,0.0,0.0,3.0,2.6114,0.0,0.0,8.0,0.0,2.0,6.0,48.0,9.09090909090909,134.116996765137,4.79289940828402,0.0,49.4664,3.26530612244898,0.272727272727273,0.0,26.02
-InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0,1.0,0.0,18.0,18.0,0.0,0.0,0.0,8.0,4.0,0.0,4.0,18.0,0.0,0.0,8.0,1.9715,0.0,0.0,9.0,0.0,0.0,6.0,80.0,16.0555555555556,232.149993896484,8.99173553719008,0.0,66.902,5.68047337278106,0.444444444444444,0.0,52.6
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,1.0,0.0,18.0,17.0,0.0,0.0,0.0,14.0,4.0,0.0,4.0,17.0,0.0,0.0,13.0,3.2334,0.0,0.0,15.0,0.0,6.0,0.0,70.0,18.0,232.149993896484,13.4320987654321,0.0,70.202,13.2871972318339,0.764705882352941,0.0,52.6
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,8.0,0.0,0.0,3.0,2.3218,0.0,0.0,6.0,0.0,0.0,0.0,34.0,9.0,112.086997032166,4.83950617283951,0.0,39.346,8.0,0.375,0.0,17.07
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,7.0,0.0,0.0,5.0,3.3517,1.0,0.0,7.0,0.0,5.0,0.0,26.0,8.0,163.980997085571,7.0,0.0,42.553,7.2,0.714285714285714,0.0,0.0
-InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,1.0,1.0,1.0,16.0,16.0,0.0,1.0,0.0,12.0,1.0,0.0,1.0,16.0,0.0,0.0,8.0,4.6853,0.0,0.0,13.0,0.0,7.0,6.0,68.0,14.0625,196.163994789124,9.07407407407407,0.0,69.8038,7.05817174515235,0.5,0.0,20.23
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,1.0,2.0,11.0,11.0,0.0,1.0,0.0,5.0,3.0,0.0,3.0,11.0,0.0,1.0,1.0,2.0001,0.0,0.0,6.0,0.0,0.0,6.0,50.0,9.09090909090909,142.09299659729,4.13265306122449,0.0,43.5046,2.84444444444444,0.0909090909090909,0.0,52.82
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,5.0,0.0,0.0,2.0,1.2314,0.0,0.0,4.0,0.0,3.0,0.0,20.0,6.0,76.0539979934692,3.2,0.0,25.519,5.33333333333333,0.4,0.0,17.07
-InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.0,1.0,0.0,21.0,23.0,0.0,0.0,0.0,12.0,4.0,0.0,4.0,23.0,0.0,0.0,4.0,2.9351,0.0,2.0,13.0,0.0,1.0,6.0,106.0,15.8790170132325,266.190993309021,8.02222222222222,0.0,78.9502,4.48753462603878,0.173913043478261,0.0,38.77
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,1.0,1.0,1.0,13.0,13.0,0.0,1.0,0.0,6.0,4.0,0.0,4.0,13.0,0.0,0.0,3.0,1.2219,0.0,0.0,7.0,0.0,0.0,6.0,60.0,11.0769230769231,172.094995498657,5.0242214532872,0.0,46.5983,2.47933884297521,0.230769230769231,0.0,55.76
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,4.0,0.0,2.0,10.0,1.0,0.0,1.0,1.2186,0.0,1.0,5.0,0.0,0.0,6.0,46.0,8.1,136.065997123718,3.40828402366864,0.0,34.7238,1.99111111111111,0.1,0.0,78.94
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,1.0,1.0,0.0,15.0,16.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,16.0,0.0,0.0,3.0,2.8478,0.0,0.0,9.0,0.0,0.0,12.0,72.0,11.484375,186.148995399475,5.915,0.0,61.6284,3.8109640831758,0.1875,0.0,35.25
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,1.0,1.0,0.0,13.0,12.0,1.0,0.0,0.0,11.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0,2.7104,0.0,0.0,12.0,0.0,8.0,0.0,46.0,13.0,158.138996124268,12.0,0.0,62.0774,12.0,0.833333333333333,0.0,16.61
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.0,1.0,1.0,12.0,11.0,0.0,0.0,0.0,7.0,5.0,0.0,5.0,11.0,0.0,1.0,4.0,1.6742,0.0,0.0,8.0,0.0,0.0,0.0,50.0,12.0,176.15599822998,5.61224489795918,0.0,53.1588,6.25,0.363636363636364,0.0,79.48
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,8.0,0.0,0.0,5.0,2.5458,0.0,0.0,7.0,0.0,5.0,0.0,32.0,9.0,112.086997032166,6.125,0.0,39.44,8.0,0.625,0.0,17.07
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,1.0,0.0,5.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,0.7968,0.0,1.0,2.0,0.0,0.0,0.0,20.0,3.2,64.0429983139038,1.44,0.0,20.053,0.64,0.0,0.0,9.23
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,1.0,0.0,12.0,11.0,0.0,0.0,0.0,10.0,2.0,0.0,2.0,11.0,0.0,0.0,9.0,4.053,0.0,0.0,11.0,0.0,2.0,0.0,42.0,12.0,184.243999481201,11.0,0.0,64.466,11.1111111111111,0.818181818181818,0.0,50.6
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,7.0,0.0,0.0,3.0,1.59396,0.0,0.0,7.0,0.0,2.0,0.0,26.0,8.0,100.079998016357,7.0,0.0,29.694,7.2,0.428571428571429,0.0,47.58
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,1.0,1.0,1.0,8.0,8.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,2.6972,3.0,1.0,4.0,0.0,0.0,5.0,38.0,6.125,303.758996963501,2.08264462809917,0.0,41.6877,1.25,0.0,0.0,28.68
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,2.0,1.0,2.0,15.0,16.0,0.0,2.0,0.0,9.0,3.0,0.0,3.0,16.0,0.0,0.0,2.0,2.8901,0.0,0.0,10.0,0.0,0.0,12.0,74.0,11.484375,192.128994941711,5.36507936507936,0.0,56.2876,3.5,0.125,0.0,49.69
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,1.0,1.0,1.0,9.0,9.0,0.0,1.0,0.0,4.0,2.0,0.0,2.0,9.0,0.0,0.0,1.0,1.2047,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,116.074996948242,3.2396694214876,0.0,33.4943,1.70414201183432,0.111111111111111,0.0,37.3
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,2.0,0.0,2.0,10.0,0.0,0.0,1.0,1.9672,1.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,195.978996276855,3.40828402366864,0.0,41.1943,1.99111111111111,0.1,0.0,37.3
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,1.0,1.0,1.0,10.0,9.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,9.0,0.0,1.0,3.0,1.8068,0.0,0.0,6.0,0.0,4.0,0.0,42.0,10.0,124.097996711731,4.0,0.0,43.5288,5.53086419753086,0.333333333333333,0.0,20.23
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,1.7006,0.0,0.0,5.0,0.0,0.0,6.0,36.0,6.125,100.0759973526,2.52,0.0,32.8438,1.8,0.0,0.0,20.23
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.8075,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,112.086997032166,3.2396694214876,0.0,36.5665,1.70414201183432,0.111111111111111,0.0,17.07
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,11.0,0.0,0.0,2.0,2.1266,1.0,0.0,7.0,0.0,0.0,6.0,50.0,9.09090909090909,163.538995742798,4.13265306122449,0.0,42.7915,2.5,0.181818181818182,0.0,26.3
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,4.0,1.2847,0.0,1.0,7.0,0.0,0.0,0.0,54.0,10.0833333333333,156.095995903015,4.88888888888889,0.0,44.747,3.515625,0.333333333333333,0.0,35.53
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,1.0,1.0,1.0,14.0,14.0,0.0,1.0,0.0,5.0,3.0,0.0,1.0,14.0,1.0,0.0,2.0,2.8424,3.0,0.0,6.0,0.0,0.0,6.0,70.0,12.0714285714286,203.074994087219,4.24489795918367,0.0,41.9308,2.99432892249527,0.142857142857143,0.0,66.05
-InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,1.0,2.0,10.0,10.0,0.0,0.0,2.0,4.0,1.0,0.0,3.0,10.0,0.0,0.0,1.0,0.1939,0.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,132.073996543884,3.40828402366864,0.0,31.5915,1.99111111111111,0.1,0.0,63.19
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,1.0,1.0,1.0,6.0,5.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,5.0,0.0,1.0,2.0,1.1371,2.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,211.839997291565,3.2,0.0,33.5948,3.0,0.4,0.0,20.23
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,1.0,3.1603,5.0,0.0,3.0,0.0,0.0,0.0,30.0,7.0,201.286994934082,1.85185185185185,0.0,35.784,2.66666666666667,0.166666666666667,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,1.0,1.0,1.0,9.0,9.0,0.0,1.0,0.0,5.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.9546,0.0,0.0,6.0,0.0,0.0,6.0,40.0,7.11111111111111,112.086997032166,3.2396694214876,0.0,37.4848,2.0,0.111111111111111,0.0,20.23
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,1.0,1.0,1.0,11.0,12.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,12.0,0.0,0.0,0.0,2.5454,0.0,0.0,5.0,0.0,0.0,11.0,56.0,7.63888888888889,136.108996391296,3.1640625,0.0,45.6128,1.45124716553288,0.0,0.0,20.23
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,4.0,0.0,0.0,1.0,1.08608,0.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,62.0509986877441,4.0,0.0,20.427,4.0,0.25,0.0,23.79
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,12.0,0.0,0.0,1.0,2.57708,3.0,0.0,6.0,0.0,0.0,6.0,58.0,10.0833333333333,167.088994979858,3.80622837370242,0.0,36.159,2.77777777777778,0.0833333333333333,0.0,23.79
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,5.0,4.0,0.0,0.0,13.0,2.0,0.0,2.0,2.8578,0.0,0.0,6.0,0.0,0.0,6.0,62.0,11.0769230769231,176.086996078491,4.48148148148148,0.0,48.823,2.72108843537415,0.153846153846154,0.0,91.64
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,2.0,1.0,2.0,10.0,10.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,10.0,0.0,1.0,1.0,2.3325,1.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,193.986996650696,3.40828402366864,0.0,43.5995,2.28571428571429,0.1,0.0,44.08
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,1.0,0.0,14.0,14.0,0.0,0.0,0.0,6.0,4.0,0.0,2.0,14.0,1.0,0.0,3.0,2.558,1.0,0.0,7.0,0.0,0.0,6.0,66.0,12.0714285714286,209.543994903564,5.18559556786704,0.0,51.6135,2.99432892249527,0.214285714285714,0.0,72.12
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,4.0,1.0,2.0,14.0,14.0,2.0,0.0,0.0,10.0,0.0,0.0,0.0,14.0,0.0,0.0,6.0,-1.8278,0.0,1.0,11.0,0.0,0.0,0.0,60.0,12.0714285714286,176.137996673584,7.3125,0.0,59.378,4.88888888888889,0.428571428571429,0.0,64.16
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,14.0,13.0,0.0,0.0,0.0,10.0,4.0,0.0,4.0,13.0,0.0,0.0,9.0,1.673,0.0,0.0,11.0,0.0,2.0,0.0,54.0,14.0,184.105995178223,9.55102040816327,0.0,51.734,9.37278106508876,0.692307692307692,0.0,52.6
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,1.0,1.0,1.0,9.0,9.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,2.699,2.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,158.970995903015,2.72222222222222,0.0,38.1268,1.70414201183432,0.0,0.0,20.23
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,1.0,1.0,1.0,8.0,9.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,9.0,0.0,1.0,0.0,1.1673,0.0,0.0,4.0,0.0,4.0,0.0,44.0,4.83950617283951,100.0759973526,1.49112426035503,0.0,31.4548,0.622837370242215,0.0,0.0,20.23
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,2.0,1.0,2.0,10.0,9.0,1.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,1.0,4.0,-0.3196,0.0,0.0,5.0,0.0,0.0,0.0,40.0,10.0,126.093997001648,4.7603305785124,0.0,45.3215,3.70247933884298,0.444444444444444,0.0,24.67
-InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0,1.0,0.0,18.0,20.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,20.0,0.0,0.0,2.0,4.4156,0.0,1.0,10.0,0.0,0.0,18.0,92.0,13.005,218.193994522095,6.43786982248521,0.0,75.109,3.32179930795848,0.1,0.0,12.89
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,1.0,0.0,14.0,13.0,0.0,0.0,0.0,8.0,5.0,0.0,5.0,13.0,0.0,0.0,9.0,3.6538,0.0,0.0,9.0,0.0,0.0,0.0,56.0,14.0,239.192999839783,8.32,0.0,66.3155,7.04,0.692307692307692,0.0,95.94
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,1.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.2728,0.0,0.0,3.0,0.0,2.0,0.0,22.0,6.0,74.0619983673096,2.22222222222222,0.0,29.3221,3.0,0.2,0.0,27.64
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,1.0,0.0,20.0,20.0,0.0,0.0,0.0,12.0,4.0,0.0,4.0,20.0,0.0,0.0,10.0,3.6004,0.0,0.0,13.0,0.0,4.0,6.0,88.0,18.05,256.171993255615,10.6875,0.0,76.823,6.54934601664685,0.5,0.0,52.6
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,9.0,0.0,0.0,1.0,2.81,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,108.098997116089,3.2396694214876,0.0,40.531,2.0,0.111111111111111,0.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,12.0,0.0,0.0,0.0,4.6592,5.0,0.0,5.0,0.0,0.0,6.0,60.0,10.0833333333333,265.329993247986,3.39506172839506,0.0,53.1568,1.5625,0.0,0.0,20.23
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,1.0,1.0,1.0,7.0,6.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,-0.2402,1.0,0.0,5.0,0.0,0.0,0.0,24.0,7.0,109.5149974823,4.16666666666667,0.0,35.1487,6.0,0.5,0.0,4.44
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,1.0,0.0,17.0,17.0,0.0,0.0,0.0,8.0,6.0,0.0,4.0,17.0,1.0,0.0,5.0,1.6912,0.0,0.0,9.0,0.0,0.0,6.0,80.0,15.0588235294118,230.110994338989,6.80529300567108,0.0,57.943,3.72889417360285,0.294117647058824,0.0,98.42
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,3.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,1.5497,1.0,1.0,4.0,0.0,0.0,6.0,36.0,6.125,169.964997291565,2.52,0.0,33.6018,1.48760330578512,0.0,0.0,33.12
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,4.0,0.0,0.0,2.0,0.9854,0.0,0.0,4.0,0.0,2.0,0.0,14.0,5.0,64.0429983139038,4.0,0.0,20.972,4.0,0.5,0.0,17.07
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,1.0,1.0,1.0,11.0,12.0,0.0,0.0,0.0,5.0,2.0,0.0,3.0,12.0,0.0,0.0,0.0,3.2384,1.0,1.0,6.0,0.0,0.0,10.0,58.0,7.63888888888889,197.670999526978,2.80276816608997,0.0,51.882,1.45124716553288,0.0,0.0,79.93
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,1.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,11.0,0.0,0.0,0.0,3.8824,4.0,0.0,5.0,0.0,0.0,6.0,54.0,9.09090909090909,227.884994506836,3.1640625,0.0,50.8944,1.6,0.0,0.0,26.02
-InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,0.0,1.0,1.0,17.0,18.0,0.0,0.0,1.0,6.0,4.0,0.0,1.0,18.0,2.0,0.0,2.0,3.8464,0.0,0.0,7.0,0.0,0.0,11.0,88.0,13.4320987654321,228.11899471283,5.32544378698225,0.0,61.7245,2.56,0.111111111111111,0.0,114.7
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,1.0,1.0,0.0,11.0,13.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,1.1971,0.0,0.0,4.0,0.0,6.0,0.0,68.0,6.50887573964497,134.116996765137,1.83673469387755,0.0,45.9251,0.877914951989026,0.0,0.0,27.64
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,1.0,1.0,22.0,24.0,0.0,0.0,1.0,9.0,1.0,0.0,2.0,24.0,0.0,0.0,2.0,3.8715,0.0,0.0,10.0,0.0,10.0,0.0,124.0,16.84375,272.217992782593,5.81717451523546,0.0,87.5935,2.60631001371742,0.0833333333333333,0.0,40.13
-InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,1.0,1.0,1.0,16.0,17.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,17.0,0.0,1.0,2.0,2.5557,0.0,0.0,8.0,0.0,0.0,12.0,80.0,12.4567474048443,196.163994789124,5.55765595463138,0.0,64.7158,2.65140478668054,0.117647058823529,0.0,20.23
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,3.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,1.4406,1.0,1.0,4.0,0.0,0.0,6.0,36.0,6.125,125.513997077942,2.52,0.0,30.9118,1.8,0.0,0.0,33.12
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,1.0,0.0,19.0,19.0,0.0,0.0,0.0,8.0,6.0,0.0,6.0,19.0,0.0,0.0,7.0,4.2353,0.0,1.0,9.0,0.0,0.0,6.0,90.0,17.0526315789474,283.183997154236,7.69526627218935,0.0,79.249,5.47919143876338,0.368421052631579,0.0,95.37
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,2.3034,0.0,0.0,5.0,0.0,0.0,6.0,36.0,6.125,96.0879974365234,2.52,0.0,35.916,1.8,0.0,0.0,0.0
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,8.0,0.0,0.0,1.0,0.8941,0.0,1.0,5.0,0.0,0.0,6.0,34.0,6.125,102.071997642517,3.11111111111111,0.0,29.6245,1.8,0.125,0.0,29.96
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,1.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,8.0,0.0,0.0,5.0,1.5872,0.0,0.0,7.0,0.0,5.0,0.0,32.0,9.0,110.094997406006,6.125,0.0,43.2431,8.0,0.625,0.0,27.64
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,1.0,1.0,22.0,24.0,0.0,0.0,1.0,9.0,1.0,0.0,2.0,24.0,0.0,0.0,1.0,4.0156,0.0,0.0,10.0,0.0,9.0,0.0,124.0,16.84375,272.217992782593,5.81717451523546,0.0,87.6635,2.60631001371742,0.0416666666666667,0.0,40.13
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,12.0,0.0,0.0,5.0,2.6624,0.0,1.0,9.0,0.0,5.0,0.0,52.0,10.0833333333333,152.107995986938,5.61224489795918,0.0,47.873,4.0,0.416666666666667,0.0,26.3
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,12.0,0.0,0.0,2.0,3.6271,0.0,0.0,7.0,0.0,0.0,6.0,58.0,10.0833333333333,144.131996154785,3.80622837370242,0.0,55.233,2.77777777777778,0.166666666666667,0.0,0.0
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,13.0,0.0,0.0,4.0,2.3453,0.0,0.0,8.0,0.0,0.0,6.0,58.0,11.0769230769231,162.126996040344,5.671875,0.0,55.3905,3.0,0.307692307692308,0.0,20.31
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,2.0,0.0,2.0,11.0,0.0,0.0,0.0,2.78888,2.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,273.890995979309,3.6,0.0,48.2218,1.97530864197531,0.0,0.0,44.02
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,1.0,1.0,1.0,9.0,9.0,0.0,1.0,0.0,4.0,2.0,0.0,2.0,9.0,0.0,0.0,1.0,1.4008,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,116.074996948242,3.2396694214876,0.0,34.6588,2.0,0.111111111111111,0.0,29.46
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,1.0,0.0,15.0,16.0,0.0,0.0,0.0,7.0,3.0,0.0,4.0,16.0,0.0,0.0,2.0,2.5093,0.0,1.0,8.0,0.0,0.0,11.0,78.0,11.484375,212.188997268677,4.47258979206049,0.0,56.034,2.39714625445898,0.125,2.0,60.34
-InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0,1.0,0.0,20.0,22.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,22.0,0.0,0.0,3.0,3.326,0.0,0.0,8.0,0.0,0.0,18.0,104.0,14.9173553719008,263.170994758606,6.84,0.0,85.8345,3.12244897959184,0.136363636363636,0.0,26.88
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,2.0,1.0,2.0,9.0,9.0,0.0,0.0,0.0,3.0,2.0,0.0,2.0,9.0,0.0,0.0,0.0,0.851,1.0,1.0,4.0,0.0,0.0,6.0,42.0,7.11111111111111,137.528997421265,2.72222222222222,0.0,34.1894,2.0,0.0,0.0,52.53
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,2.0,1.0,2.0,13.0,13.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,13.0,0.0,2.0,5.0,0.4776,0.0,0.0,7.0,0.0,0.0,6.0,56.0,11.0769230769231,166.114995956421,6.45333333333333,0.0,52.8266,3.7037037037037,0.384615384615385,0.0,43.7
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,1.0,1.0,1.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,1.0,0.0,1.3148,0.0,0.0,5.0,0.0,3.0,0.0,42.0,7.11111111111111,112.086997032166,2.72222222222222,0.0,36.8678,1.70414201183432,0.0,0.0,20.23
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,2.0,1.0,1.0,13.0,14.0,2.0,0.0,0.0,7.0,0.0,0.0,0.0,14.0,0.0,0.0,2.0,1.7869,0.0,1.0,8.0,0.0,0.0,6.0,62.0,9.55102040816327,160.134996414185,5.0242214532872,0.0,51.7405,3.0,0.142857142857143,0.0,21.05
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,1.0,1.0,1.0,13.0,13.0,0.0,1.0,0.0,5.0,5.0,0.0,1.0,13.0,2.0,0.0,2.0,2.255,0.0,0.0,6.0,0.0,0.0,6.0,62.0,11.0769230769231,180.074995994568,4.48148148148148,0.0,45.7508,2.47933884297521,0.153846153846154,0.0,111.87
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,1.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,2.2306,1.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,133.536996841431,2.72222222222222,0.0,40.6014,1.70414201183432,0.0,0.0,26.02
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,0.0,1.0,0.3713,0.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,52.0319986343384,3.0,0.0,16.261,4.0,0.333333333333333,0.0,17.07
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,5.0,3.0,0.0,1.0,10.0,1.0,0.0,1.0,1.8236,0.0,0.0,6.0,0.0,0.0,6.0,46.0,8.1,134.069996833801,3.40828402366864,0.0,36.9288,2.28571428571429,0.1,0.0,66.05
-InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0,1.0,0.0,17.0,19.0,0.0,0.0,0.0,8.0,1.0,0.0,2.0,19.0,0.0,0.0,1.0,3.46,0.0,1.0,9.0,0.0,0.0,17.0,90.0,12.0554016620499,212.162994384766,5.32544378698225,0.0,67.92,2.56,0.0526315789473684,0.0,30.21
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,1.0,0.0,11.0,12.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,12.0,0.0,0.0,0.0,2.7441,0.0,1.0,4.0,0.0,2.0,0.0,64.0,7.63888888888889,136.108996391296,2.025,0.0,45.527,1.11111111111111,0.0,0.0,9.23
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,1.9222,1.0,0.0,5.0,0.0,0.0,6.0,36.0,6.125,121.525997161865,2.52,0.0,35.8644,1.8,0.0,0.0,26.02
-InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,1.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,10.0,0.0,0.0,2.0,0.8595,0.0,0.0,6.0,0.0,0.0,6.0,44.0,8.1,122.105997085571,4.0,0.0,44.6301,3.11111111111111,0.2,0.0,27.64
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,1.0,1.0,1.0,8.0,7.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,7.0,0.0,1.0,3.0,1.1707,0.0,0.0,6.0,0.0,3.0,0.0,28.0,8.0,100.0759973526,5.14285714285714,0.0,34.3648,5.0,0.428571428571429,0.0,20.23
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,1.39,0.0,1.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,86.072998046875,2.34375,0.0,28.974,1.5,0.0,0.0,12.89
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,1.0,1.0,1.0,7.0,6.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,6.0,0.0,1.0,3.0,1.1094,0.0,0.0,5.0,0.0,0.0,0.0,24.0,7.0,88.0649976730347,4.16666666666667,0.0,31.0178,3.84,0.5,0.0,20.23
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,1.0,1.0,1.0,11.0,11.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,11.0,0.0,1.0,1.0,2.4395,0.0,0.0,6.0,0.0,7.0,0.0,52.0,9.09090909090909,136.108996391296,3.6,0.0,47.3498,2.21453287197232,0.0909090909090909,0.0,20.23
-InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,2.0,1.0,2.0,16.0,17.0,0.0,1.0,0.0,8.0,3.0,0.0,3.0,17.0,0.0,1.0,2.0,3.0285,0.0,0.0,9.0,0.0,0.0,12.0,78.0,12.4567474048443,202.147994995117,6.07438016528926,0.0,63.3746,3.49519890260631,0.117647058823529,0.0,52.82
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,1.0,0.0,14.0,15.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,15.0,0.0,0.0,2.0,2.3126,0.0,1.0,8.0,0.0,0.0,12.0,68.0,10.5155555555556,174.13799571991,5.18559556786704,0.0,54.1115,2.75,0.133333333333333,0.0,29.96
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,10.0,1.0,0.0,1.0,2.4264,0.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,130.081996917725,3.40828402366864,0.0,40.001,2.28571428571429,0.1,0.0,45.82
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,1.0,1.0,1.0,5.0,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0147,0.0,1.0,2.0,0.0,0.0,5.0,20.0,3.2,62.0509986877441,1.44,0.0,20.7927,0.64,0.0,0.0,15.79
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,1.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,10.0,0.0,0.0,0.0,1.79388,1.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,147.543996810913,3.40828402366864,0.0,40.5794,1.99111111111111,0.0,0.0,49.81
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,3.0,2.0,0.0,2.0,7.0,0.0,0.0,2.0,1.348,0.0,0.0,4.0,0.0,0.0,0.0,34.0,8.0,104.063997268677,2.52,0.0,31.519,7.2,0.285714285714286,0.0,26.3
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,1.0,0.0,13.0,15.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,15.0,0.0,0.0,0.0,3.586,0.0,1.0,6.0,0.0,0.0,15.0,72.0,8.32,160.130995750427,3.29251700680272,0.0,53.72,1.33333333333333,0.0,0.0,13.14
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,1.0,0.0,14.0,14.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,14.0,0.0,0.0,2.0,3.6582,0.0,0.0,7.0,0.0,4.0,0.0,68.0,12.0714285714286,172.141995429993,4.68,0.0,60.153,3.27272727272727,0.142857142857143,0.0,17.07
-InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0,1.0,0.0,23.0,25.0,0.0,0.0,0.0,9.0,4.0,0.0,4.0,25.0,0.0,0.0,6.0,5.3315,0.0,0.0,10.0,0.0,0.0,18.0,116.0,17.8112,311.167993545532,8.90909090909091,0.0,88.8165,5.78566732412886,0.24,0.0,54.57
-InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,1.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,13.0,0.0,0.0,2.0,2.083,0.0,0.0,7.0,0.0,0.0,6.0,64.0,11.0769230769231,162.126996040344,4.02216066481994,0.0,53.6599,3.0,0.153846153846154,0.0,43.09
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,1.0,1.0,1.0,11.0,10.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,10.0,0.0,1.0,8.0,3.1194,0.0,0.0,10.0,0.0,8.0,0.0,38.0,11.0,136.108996391296,10.0,0.0,49.6958,10.0,0.8,0.0,20.23
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,11.0,0.0,0.0,2.0,2.0122,0.0,0.0,6.0,0.0,0.0,6.0,50.0,9.09090909090909,140.096996307373,4.13265306122449,0.0,44.283,1.97530864197531,0.181818181818182,0.0,18.46
-InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0,1.0,0.0,17.0,17.0,0.0,0.0,0.0,11.0,3.0,0.0,3.0,17.0,0.0,0.0,8.0,3.4668,0.0,0.0,12.0,0.0,4.0,6.0,74.0,15.0588235294118,216.150994300842,9.0,0.0,68.0185,5.44444444444444,0.470588235294118,0.0,35.53
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.0,1.0,1.0,6.0,5.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,5.0,0.0,1.0,1.0,1.3489,3.0,0.0,3.0,0.0,0.0,0.0,24.0,6.0,146.379996299744,1.63265306122449,0.0,27.3758,5.33333333333333,0.2,0.0,20.23
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,1.0,1.0,1.0,3.0,2.0,0.0,0.0,1.0,1.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,-0.1183,0.0,0.0,2.0,0.0,0.0,0.0,6.0,3.0,42.0209999084473,2.0,0.0,9.9744,0.0,0.0,0.0,38.38
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,1.0,1.0,1.0,14.0,14.0,0.0,1.0,0.0,5.0,5.0,0.0,1.0,14.0,2.0,0.0,2.0,2.5634,0.0,0.0,6.0,0.0,0.0,6.0,68.0,12.0714285714286,192.085995674133,4.68,0.0,50.4878,2.75,0.142857142857143,0.0,111.87
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,1.0,1.0,1.0,8.0,8.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,1.7807,0.0,0.0,5.0,0.0,3.0,0.0,34.0,6.125,102.071997642517,3.11111111111111,0.0,32.3065,1.8,0.0,0.0,32.59
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,1.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,8.0,0.0,0.0,6.0,1.5888,0.0,0.0,8.0,0.0,6.0,0.0,30.0,9.0,110.094997406006,8.0,0.0,43.2651,8.0,0.75,0.0,27.64
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,1.995,0.0,0.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,84.076997756958,2.34375,0.0,31.179,1.5,0.0,0.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,1.0,2.0,11.0,11.0,0.0,1.0,0.0,5.0,3.0,0.0,3.0,11.0,0.0,1.0,1.0,2.0001,0.0,0.0,6.0,0.0,0.0,6.0,50.0,9.09090909090909,142.09299659729,4.13265306122449,0.0,43.5046,3.26530612244898,0.0909090909090909,0.0,52.82
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,2.0289,3.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,130.380996704102,2.25,0.0,26.214,4.0,0.25,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,1.0,1.0,0.0,10.0,10.0,1.0,0.0,0.0,6.0,0.0,0.0,0.0,10.0,0.0,0.0,3.0,0.7699,0.0,0.0,7.0,0.0,0.0,6.0,42.0,8.1,122.105997085571,4.7603305785124,0.0,44.7464,3.11111111111111,0.3,0.0,16.61
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,10.0,0.0,0.0,8.0,3.3834,0.0,0.0,10.0,0.0,6.0,0.0,38.0,11.0,136.108996391296,10.0,0.0,49.869,10.0,0.8,0.0,9.23
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,1.0,1.0,1.0,5.0,4.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,4.0,0.0,1.0,0.0,0.00200000000000006,0.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,64.0429983139038,4.0,0.0,20.5358,4.0,0.0,0.0,20.23
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,1.0,1.0,1.0,15.0,16.0,0.0,0.0,0.0,7.0,3.0,0.0,3.0,16.0,0.0,1.0,2.0,2.7624,0.0,0.0,8.0,0.0,0.0,11.0,74.0,11.484375,190.136995315552,5.36507936507936,0.0,60.5638,2.76543209876543,0.125,0.0,41.82
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,1.0,0.0,12.0,11.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,11.0,0.0,0.0,8.0,3.7161,0.0,0.0,10.0,0.0,8.0,0.0,44.0,12.0,148.119996070862,9.09090909090909,0.0,53.291,11.1111111111111,0.727272727272727,0.0,17.07
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,2.34,1.0,0.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,107.518997192383,2.34375,0.0,31.452,1.5,0.0,0.0,0.0
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,1.0,1.0,1.0,5.0,4.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,4.0,0.0,1.0,0.0,0.0003999999999999,0.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,64.0429983139038,2.25,0.0,20.5138,4.0,0.0,0.0,20.23
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,2.0456,1.0,0.0,5.0,0.0,0.0,6.0,36.0,6.125,123.517996788025,2.52,0.0,33.1168,1.8,0.0,0.0,20.23
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,1.0,0.0,14.0,14.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,14.0,0.0,0.0,4.0,2.2814,1.0,0.0,7.0,0.0,0.0,6.0,64.0,12.0714285714286,248.010994911194,5.77777777777778,0.0,57.6705,2.99432892249527,0.285714285714286,0.0,35.53
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,1.0,1.0,1.0,13.0,13.0,0.0,1.0,0.0,5.0,5.0,0.0,1.0,13.0,2.0,0.0,2.0,2.255,0.0,0.0,6.0,0.0,0.0,6.0,62.0,11.0769230769231,180.074995994568,4.48148148148148,0.0,45.7508,2.72108843537415,0.153846153846154,0.0,111.87
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,1.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,3.229,3.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,192.431995391846,2.93877551020408,0.0,45.8844,1.55017301038062,0.0,0.0,26.02
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,3.0,1.0,0.0,2.0,9.0,0.0,0.0,1.0,1.2277,0.0,1.0,4.0,0.0,0.0,5.0,42.0,7.11111111111111,114.082997322083,2.72222222222222,0.0,35.4175,1.46938775510204,0.111111111111111,0.0,22.0
-InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,1.0,0.0,18.0,18.0,0.0,0.0,0.0,9.0,5.0,0.0,5.0,18.0,0.0,0.0,7.0,4.6166,0.0,0.0,10.0,0.0,0.0,6.0,84.0,16.0555555555556,291.224998474121,7.55555555555556,0.0,77.3005,5.26748971193416,0.388888888888889,0.0,105.87
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,2.0,1.0,2.0,9.0,9.0,0.0,0.0,0.0,4.0,3.0,0.0,3.0,9.0,0.0,0.0,0.0,-0.0989999999999998,0.0,1.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,116.082998275757,2.72222222222222,0.0,31.7114,1.70414201183432,0.0,0.0,65.42
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,2.0,1.0,2.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,1.2567,1.0,1.0,5.0,0.0,0.0,6.0,36.0,6.125,167.972997665405,2.52,0.0,34.3474,1.8,0.0,0.0,39.64
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,1.0,1.0,1.0,10.0,9.0,0.0,0.0,0.0,8.0,1.0,0.0,1.0,9.0,0.0,1.0,7.0,2.7293,0.0,0.0,9.0,0.0,7.0,0.0,34.0,10.0,124.097996711731,9.0,0.0,45.0788,9.14285714285714,0.777777777777778,0.0,20.23
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,1.0,1.0,1.0,9.0,8.0,1.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,3.0,-0.644,0.0,0.0,5.0,0.0,1.0,0.0,36.0,9.0,114.082997322083,3.92,0.0,39.6567,4.5,0.375,0.0,21.51
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,1.0,1.0,1.0,11.0,11.0,1.0,0.0,0.0,5.0,0.0,0.0,0.0,11.0,0.0,0.0,3.0,1.2438,0.0,0.0,6.0,0.0,3.0,0.0,48.0,9.09090909090909,134.116996765137,4.79289940828402,0.0,51.0517,2.5,0.272727272727273,0.0,4.44
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,1.0,0.0,9.0,10.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,1.6215,0.0,1.0,4.0,0.0,0.0,6.0,46.0,5.76,112.086997032166,2.31952662721893,0.0,35.641,0.996539792387543,0.0,0.0,9.23
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,6.0,0.0,0.0,3.0,0.9595,0.0,0.0,5.0,0.0,1.0,0.0,24.0,7.0,92.0529975891113,4.16666666666667,0.0,26.924,6.0,0.5,0.0,26.3
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,7.0,0.0,0.0,5.0,3.1878,0.0,0.0,7.0,0.0,2.0,0.0,26.0,8.0,136.200000762939,7.0,0.0,45.498,7.2,0.714285714285714,0.0,50.6
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,3.3524,3.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,194.423995018005,2.93877551020408,0.0,43.1368,1.75,0.0,0.0,20.23
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,1.0,1.0,1.0,10.0,9.0,1.0,0.0,0.0,5.0,0.0,0.0,0.0,9.0,0.0,0.0,6.0,1.1013,0.0,0.0,6.0,0.0,3.0,0.0,36.0,10.0,122.105997085571,7.11111111111111,0.0,48.5707,5.53086419753086,0.666666666666667,0.0,4.44
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,1.0,0.0,14.0,15.0,0.0,0.0,0.0,5.0,3.0,0.0,6.0,15.0,0.0,0.0,0.0,-1.0293,0.0,2.0,6.0,0.0,0.0,10.0,76.0,10.5155555555556,184.113996505737,3.53875236294896,0.0,51.196,1.45454545454545,0.0,0.0,61.82
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,0.0,5.0,4.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.3224,0.0,0.0,2.0,0.0,0.0,0.0,20.0,5.0,62.0509986877441,1.0,0.0,23.9564,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,1.0,1.0,1.0,10.0,10.0,1.0,0.0,0.0,5.0,0.0,0.0,0.0,10.0,0.0,0.0,2.0,0.3311,0.0,0.0,6.0,0.0,0.0,6.0,44.0,8.1,122.105997085571,4.0,0.0,45.0907,3.11111111111111,0.2,0.0,4.44
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,1.0,0.0,2.0,8.0,0.0,0.0,0.0,1.5998,0.0,1.0,4.0,0.0,0.0,5.0,38.0,6.125,102.071997642517,2.08264462809917,0.0,30.714,1.25,0.0,0.0,26.03
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,1.0,0.0,14.0,15.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,15.0,0.0,0.0,3.0,2.2618,0.0,2.0,9.0,0.0,0.0,12.0,66.0,10.5155555555556,172.14599609375,5.77777777777778,0.0,55.882,3.59183673469388,0.2,0.0,25.78
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,8.0,0.0,0.0,4.0,1.2917,0.0,0.0,6.0,0.0,0.0,0.0,34.0,9.0,116.074996948242,4.83950617283951,0.0,35.97,4.5,0.5,0.0,26.3
-InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.0,1.0,1.0,22.0,24.0,0.0,0.0,1.0,9.0,1.0,0.0,2.0,24.0,0.0,0.0,2.0,3.5702,0.0,0.0,10.0,0.0,3.0,6.0,124.0,16.84375,272.217992782593,5.81717451523546,0.0,87.3455,2.60631001371742,0.0833333333333333,0.0,40.13
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,2.0,1.0,1.0,7.0,7.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.2165,0.0,1.0,4.0,0.0,0.0,0.0,30.0,5.14285714285714,88.068998336792,2.34375,0.0,27.5185,1.5,0.0,0.0,21.05
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,1.0,1.0,1.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,1.0,1.0,0.1647,0.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,52.0319986343384,3.0,0.0,17.2828,4.0,0.333333333333333,0.0,20.23
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,0.95328,0.0,1.0,5.0,0.0,0.0,6.0,34.0,6.125,100.079998016357,3.11111111111111,0.0,28.952,1.8,0.0,0.0,36.68
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,1.0,1.4991,0.0,0.0,5.0,0.0,0.0,6.0,34.0,6.125,100.0759973526,3.11111111111111,0.0,31.8295,1.8,0.125,0.0,17.07
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,1.0,1.0,1.0,14.0,14.0,0.0,1.0,0.0,6.0,3.0,0.0,4.0,14.0,0.0,0.0,2.0,1.9908,1.0,1.0,7.0,0.0,1.0,6.0,68.0,12.0714285714286,248.014995574951,4.68,0.0,57.6008,2.34319526627219,0.142857142857143,0.0,55.12
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,6.0,0.0,0.0,2.0,1.6215,0.0,0.0,4.0,0.0,3.0,0.0,26.0,7.0,88.0649976730347,3.06122448979592,0.0,30.136,6.0,0.333333333333333,0.0,17.07
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,9.0,0.0,0.0,1.0,1.1476,0.0,1.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,112.090997695923,3.2396694214876,0.0,38.564,2.0,0.111111111111111,0.0,16.13
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,1.0,1.0,0.0,16.0,17.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,17.0,0.0,0.0,2.0,3.1532,1.0,0.0,9.0,0.0,0.0,12.0,80.0,12.4567474048443,221.601994514465,5.55765595463138,0.0,65.7389,3.02972651605232,0.117647058823529,0.0,43.09
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.8892,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,112.086997032166,3.2396694214876,0.0,36.4465,2.0,0.111111111111111,0.0,17.07
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,8.0,0.0,0.0,6.0,3.3198,0.0,0.0,8.0,0.0,4.0,0.0,30.0,9.0,128.154998779297,8.0,0.0,47.141,8.0,0.75,0.0,25.3
-InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,1.0,1.0,1.0,11.0,12.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,12.0,0.0,1.0,0.0,2.1935,0.0,0.0,4.0,0.0,7.0,0.0,66.0,7.63888888888889,136.108996391296,1.83673469387755,0.0,45.2358,0.665972944849116,0.0,0.0,20.23
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,6.0,0.0,0.0,3.0,1.6215,0.0,0.0,5.0,0.0,4.0,0.0,24.0,7.0,88.0649976730347,4.16666666666667,0.0,30.136,3.84,0.5,0.0,17.07
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,8.0,0.0,0.0,6.0,2.6032,0.0,0.0,8.0,0.0,4.0,0.0,30.0,9.0,112.086997032166,8.0,0.0,40.635,8.0,0.75,0.0,9.23
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,2.0,1.0,2.0,11.0,11.0,0.0,0.0,0.0,4.0,3.0,0.0,3.0,11.0,0.0,1.0,2.0,1.5786,0.0,0.0,5.0,0.0,0.0,6.0,50.0,9.09090909090909,142.09299659729,4.13265306122449,0.0,42.4515,2.21453287197232,0.181818181818182,0.0,53.31
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,1.0,1.0,1.0,13.0,13.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,13.0,0.0,1.0,4.0,1.8136,0.0,0.0,7.0,0.0,0.0,6.0,58.0,11.0769230769231,162.126996040344,5.671875,0.0,56.1518,3.32409972299169,0.307692307692308,0.0,23.47
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.3765,3.0,0.0,2.0,0.0,0.0,0.0,20.0,5.0,130.380996704102,1.0,0.0,25.964,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,1.0,1.0,1.0,14.0,15.0,0.0,1.0,0.0,8.0,2.0,0.0,2.0,15.0,0.0,0.0,2.0,3.1845,0.0,0.0,9.0,0.0,0.0,12.0,68.0,10.5155555555556,176.129995346069,5.18559556786704,0.0,54.6228,3.27272727272727,0.133333333333333,0.0,29.46
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,1.5196,0.0,0.0,4.0,0.0,3.0,0.0,30.0,5.14285714285714,88.0649976730347,2.34375,0.0,28.092,1.5,0.0,0.0,17.07
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,2.9616,1.0,0.0,6.0,0.0,4.0,0.0,22.0,7.0,151.969997406006,6.0,0.0,37.936,6.0,0.666666666666667,0.0,0.0
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,7.0,0.0,0.0,3.0,2.0116,0.0,0.0,5.0,0.0,4.0,0.0,30.0,8.0,100.0759973526,3.9375,0.0,34.753,7.2,0.428571428571429,0.0,17.07
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,1.0,1.0,1.0,11.0,10.0,1.0,0.0,0.0,6.0,1.0,0.0,1.0,10.0,0.0,0.0,6.0,0.2803,0.0,0.0,7.0,0.0,0.0,0.0,42.0,11.0,138.104996681213,6.69421487603306,0.0,48.9607,6.4,0.6,0.0,21.51
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,1.0,1.0,0.0,15.0,15.0,0.0,0.0,0.0,11.0,1.0,0.0,1.0,15.0,0.0,0.0,7.0,4.1718,0.0,0.0,12.0,0.0,6.0,6.0,64.0,13.0666666666667,182.160995483398,8.18685121107266,0.0,67.9344,6.22222222222222,0.466666666666667,0.0,26.02
-InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,1.0,1.0,1.0,25.0,31.0,1.0,0.0,0.0,7.0,3.0,0.0,3.0,31.0,0.0,0.0,0.0,2.3096,0.0,5.0,8.0,0.0,0.0,6.0,164.0,14.9843912591051,312.242992401123,4.88119953863898,0.0,88.9521,1.6077508650519,0.0,0.0,33.98
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,1.0,0.0,14.0,14.0,0.0,0.0,0.0,6.0,4.0,0.0,4.0,14.0,0.0,0.0,4.0,1.5249,0.0,0.0,7.0,0.0,0.0,6.0,64.0,12.0714285714286,184.105995178223,5.77777777777778,0.0,51.4855,2.75,0.285714285714286,0.0,44.76
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,1.0,1.0,1.0,11.0,10.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,10.0,0.0,1.0,5.0,2.3426,0.0,0.0,10.0,0.0,6.0,0.0,38.0,11.0,136.108996391296,10.0,0.0,48.2378,10.0,0.5,0.0,20.23
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,16.0,16.0,0.0,0.0,0.0,8.0,4.0,0.0,4.0,16.0,0.0,0.0,6.0,2.04,0.0,0.0,9.0,0.0,0.0,6.0,72.0,14.0625,208.127994537354,7.35,0.0,58.355,4.0768,0.375,0.0,52.6
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,2.1341,1.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,103.074996948242,2.52,0.0,31.137,1.48760330578512,0.0,0.0,0.0
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,1.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,2.5756,2.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,156.978996276855,2.72222222222222,0.0,40.8744,1.70414201183432,0.0,0.0,26.02
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,5.0,3.0,0.0,1.0,13.0,1.0,0.0,2.0,2.974,1.0,0.0,6.0,0.0,0.0,6.0,62.0,11.0769230769231,193.544995307922,4.48148148148148,0.0,50.2785,2.72108843537415,0.153846153846154,0.0,62.89
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,1.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,5.0,5.0,0.0,1.0,13.0,2.0,0.0,2.0,2.1316,0.0,0.0,6.0,0.0,0.0,6.0,62.0,11.0769230769231,178.082996368408,4.48148148148148,0.0,48.4984,2.72108843537415,0.153846153846154,0.0,117.66
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.0,1.0,1.0,6.0,5.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,5.0,0.0,1.0,1.0,0.541,3.0,0.0,3.0,0.0,0.0,0.0,24.0,6.0,97.0149965286255,1.63265306122449,0.0,13.1408,5.33333333333333,0.2,0.0,20.23
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,1.0,1.0,1.0,9.0,8.0,0.0,0.0,0.0,5.0,3.0,0.0,3.0,8.0,0.0,1.0,4.0,0.0963999999999998,0.0,0.0,6.0,0.0,0.0,0.0,34.0,9.0,120.062996864319,4.83950617283951,0.0,32.8368,5.87755102040816,0.5,0.0,46.53
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,1.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,9.0,0.0,0.0,7.0,1.9789,0.0,0.0,9.0,0.0,7.0,0.0,34.0,10.0,122.105997085571,9.0,0.0,47.8821,9.14285714285714,0.777777777777778,0.0,27.64
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,13.0,0.0,0.0,1.0,2.1946,5.0,0.0,6.0,0.0,0.0,6.0,64.0,11.0769230769231,195.065993309021,4.02216066481994,0.0,31.6195,1.77514792899408,0.0769230769230769,0.0,17.07
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,6.0,0.0,0.0,4.0,1.7656,0.0,0.0,6.0,0.0,4.0,0.0,22.0,7.0,88.0649976730347,6.0,0.0,30.206,6.0,0.666666666666667,0.0,17.07
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.0,1.0,1.0,16.0,17.0,0.0,0.0,0.0,7.0,4.0,0.0,4.0,17.0,0.0,1.0,2.0,2.3227,0.0,1.0,8.0,0.0,0.0,6.0,84.0,12.4567474048443,206.135994911194,4.704,0.0,61.4688,2.83111111111111,0.117647058823529,0.0,51.05
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.0,1.0,1.0,6.0,5.0,0.0,0.0,0.0,3.0,2.0,0.0,2.0,5.0,0.0,0.0,1.0,1.2465,0.0,0.0,4.0,0.0,1.0,0.0,20.0,6.0,78.0499982833862,3.2,0.0,25.1865,3.0,0.2,0.0,32.59
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,10.0,0.0,0.0,2.0,1.7038,0.0,0.0,7.0,0.0,0.0,6.0,44.0,8.1,128.085996627808,4.0,0.0,39.546,2.28571428571429,0.2,0.0,18.46
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,1.0,0.0,3.0,2.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,0.2052,0.0,0.0,2.0,0.0,0.0,0.0,6.0,3.0,40.0209989547729,2.0,0.0,11.738,0.0,0.0,0.0,17.07
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,1.0,1.0,1.0,10.0,11.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,2.4763,0.0,1.0,5.0,0.0,0.0,10.0,52.0,6.69421487603306,122.105997085571,2.56,0.0,43.0357,1.12,0.0,0.0,15.79
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,1.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,4.0,0.0,0.0,2.0,-1.1253,0.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,66.0389986038208,4.0,0.0,21.7651,4.0,0.5,0.0,36.87
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.7526,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,110.094997406006,3.2396694214876,0.0,40.769,2.0,0.111111111111111,0.0,3.24
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,7.0,0.0,0.0,0.0,1.8964,0.0,1.0,4.0,0.0,0.0,5.0,32.0,5.14285714285714,88.0649976730347,1.85185185185185,0.0,28.182,1.18518518518519,0.0,0.0,13.14
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,1.0,0.0,12.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,2.9384,0.0,0.0,5.0,0.0,0.0,11.0,68.0,7.40816326530612,144.131996154785,2.75,0.0,51.356,1.07015457788347,0.0,0.0,0.0
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,1.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.2744,0.0,0.0,3.0,0.0,3.0,0.0,24.0,6.0,74.0619983673096,1.63265306122449,0.0,29.3441,5.33333333333333,0.2,0.0,27.64
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,1.0,1.0,1.0,9.0,9.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,2.009,0.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,112.086997032166,2.72222222222222,0.0,37.5808,1.70414201183432,0.0,0.0,20.23
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,1.8525,2.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,106.938997268677,2.25,0.0,26.035,4.0,0.25,0.0,0.0
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,1.39,0.0,1.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,86.072998046875,2.34375,0.0,28.974,1.5,0.0,0.0,12.89
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,2.0,1.0,2.0,6.0,5.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,5.0,0.0,2.0,0.0,-1.0256,0.0,0.0,5.0,0.0,0.0,0.0,18.0,6.0,80.0419979095459,5.0,0.0,21.9476,5.33333333333333,0.0,0.0,40.46
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,5.0,0.0,0.0,2.0,1.3755,0.0,0.0,4.0,0.0,2.0,0.0,20.0,6.0,76.0539979934692,3.2,0.0,25.589,5.33333333333333,0.4,0.0,17.07
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,11.0,0.0,0.0,2.0,1.5651,0.0,0.0,7.0,0.0,0.0,6.0,50.0,9.09090909090909,138.104996681213,4.13265306122449,0.0,46.1565,2.5,0.181818181818182,0.0,20.31
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,1.0,1.0,1.0,10.0,9.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,9.0,0.0,1.0,2.0,1.4719,6.0,0.0,4.0,0.0,0.0,0.0,48.0,10.0,166.019993782043,2.56,0.0,18.1168,3.11111111111111,0.222222222222222,0.0,20.23
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,12.0,0.0,0.0,2.0,5.2634,4.0,0.0,5.0,0.0,0.0,6.0,56.0,10.0833333333333,415.703994750977,4.296875,0.0,67.632,2.49307479224377,0.166666666666667,0.0,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,12.0,0.0,0.0,3.0,1.8484,0.0,0.0,7.0,0.0,0.0,6.0,54.0,10.0833333333333,152.107995986938,4.88888888888889,0.0,46.0705,3.515625,0.25,0.0,34.14
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,1.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,1.9222,1.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,121.525997161865,2.52,0.0,35.8644,1.48760330578512,0.0,0.0,26.02
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,11.0,0.0,0.0,0.0,4.0058,4.0,0.0,5.0,0.0,0.0,6.0,54.0,9.09090909090909,229.876994132996,3.1640625,0.0,48.1468,1.6,0.0,0.0,20.23
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,2.0,1.0,2.0,8.0,9.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.0782,0.0,2.0,3.0,0.0,0.0,0.0,42.0,4.83950617283951,100.079998016357,1.75,0.0,30.3658,0.8,0.0,0.0,8.88
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,1.0,0.0,15.0,15.0,0.0,0.0,0.0,5.0,4.0,0.0,0.0,15.0,2.0,0.0,2.0,4.5096,3.0,0.0,6.0,0.0,0.0,6.0,74.0,13.0666666666667,270.434993743896,4.88842975206612,0.0,59.116,2.57142857142857,0.133333333333333,0.0,91.64
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,1.0,0.0,16.0,17.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,17.0,0.0,0.0,4.0,4.0012,0.0,0.0,10.0,0.0,0.0,12.0,76.0,12.4567474048443,216.219996452332,6.66666666666667,0.0,68.5695,4.42361111111111,0.235294117647059,0.0,36.28
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,12.0,0.0,0.0,2.0,2.78,2.0,0.0,6.0,0.0,0.0,6.0,56.0,10.0833333333333,198.991994857788,4.296875,0.0,47.8015,2.49307479224377,0.166666666666667,0.0,26.3
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,1.0,0.0,18.0,18.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,18.0,0.0,0.0,7.0,2.9871,1.0,0.0,7.0,0.0,0.0,6.0,82.0,16.0555555555556,249.611993789673,8.22684310018904,0.0,75.28,3.99583766909469,0.388888888888889,0.0,29.54
-InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,1.0,0.0,10.0,10.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,10.0,0.0,0.0,1.0,1.8833,0.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,122.105997085571,2.93877551020408,0.0,46.008,2.28571428571429,0.1,0.0,0.0
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,3.206,3.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,468.776995658875,2.93877551020408,0.0,66.2578,1.75,0.0,0.0,20.23
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,1.464,2.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,94.9279975891113,3.0,0.0,21.44,4.0,0.333333333333333,0.0,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,11.0,0.0,0.0,3.0,1.8978,0.0,0.0,8.0,0.0,0.0,6.0,48.0,9.09090909090909,140.096996307373,4.79289940828402,0.0,42.9985,2.84444444444444,0.272727272727273,0.0,26.3
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,0.0,14.0,15.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,15.0,0.0,0.0,2.0,3.719,0.0,0.0,8.0,0.0,0.0,12.0,68.0,10.5155555555556,192.197997093201,5.18559556786704,0.0,57.6935,2.75,0.133333333333333,0.0,36.28
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,1.0,1.0,1.0,6.0,5.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,5.0,0.0,1.0,3.0,1.1689,0.0,0.0,5.0,0.0,3.0,0.0,18.0,6.0,76.0539979934692,5.0,0.0,26.6108,5.33333333333333,0.6,0.0,20.23
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,1.4079,1.0,0.0,5.0,0.0,0.0,6.0,36.0,6.125,105.070997238159,2.52,0.0,30.8124,1.8,0.0,0.0,26.02
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,1.0,1.0,1.0,8.0,7.0,0.0,0.0,0.0,5.0,3.0,0.0,3.0,7.0,0.0,1.0,4.0,-0.2921,0.0,0.0,6.0,0.0,0.0,0.0,28.0,8.0,108.051997184753,5.14285714285714,0.0,28.2418,5.0,0.571428571428571,0.0,46.53
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,1.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,12.0,0.0,0.0,0.0,1.9643,5.0,0.0,5.0,0.0,0.0,6.0,60.0,10.0833333333333,181.062994003296,3.39506172839506,0.0,30.6444,1.5625,0.0,0.0,26.02
-InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,1.0,1.0,2.0,17.0,17.0,0.0,0.0,1.0,7.0,4.0,0.0,5.0,17.0,0.0,1.0,5.0,1.7754,0.0,1.0,8.0,0.0,5.0,0.0,82.0,15.0588235294118,220.142994880676,6.25,0.0,59.2827,2.87970615243343,0.294117647058824,0.0,85.08
-InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,2.0,1.0,2.0,17.0,18.0,0.0,2.0,0.0,7.0,2.0,0.0,2.0,18.0,0.0,0.0,2.0,3.9954,2.0,0.0,8.0,0.0,0.0,12.0,86.0,13.4320987654321,259.046993255615,5.76,0.0,69.0396,3.48444444444444,0.111111111111111,0.0,40.46
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,9.0,0.0,0.0,6.0,2.9359,0.0,0.0,8.0,0.0,6.0,0.0,36.0,10.0,124.097996711731,7.11111111111111,0.0,44.057,7.0,0.666666666666667,0.0,17.07
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,12.0,11.0,0.0,0.0,0.0,7.0,4.0,0.0,4.0,11.0,0.0,0.0,6.0,0.72,1.0,0.0,8.0,0.0,0.0,0.0,48.0,12.0,183.525995254517,6.50887573964497,0.0,42.907,4.59183673469388,0.545454545454545,0.0,52.6
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,1.0,1.0,1.0,8.0,7.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,7.0,0.0,1.0,1.0,2.1275,3.0,0.0,3.0,0.0,0.0,0.0,38.0,8.0,170.401995658875,1.75,0.0,36.5878,2.22222222222222,0.142857142857143,0.0,20.23
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,1.0,0.0,17.0,18.0,0.0,0.0,0.0,8.0,3.0,0.0,1.0,18.0,1.0,0.0,3.0,4.5637,1.0,0.0,9.0,0.0,0.0,12.0,84.0,13.4320987654321,241.588994026184,6.25,0.0,66.79,3.72889417360285,0.166666666666667,0.0,55.05
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,1.0,1.0,1.0,7.0,6.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,6.0,0.0,1.0,3.0,1.3334,0.0,0.0,5.0,0.0,2.0,0.0,24.0,7.0,88.0649976730347,4.16666666666667,0.0,31.1118,3.84,0.5,0.0,20.23
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,11.0,0.0,0.0,0.0,4.3486,5.0,1.0,5.0,0.0,0.0,6.0,54.0,9.09090909090909,251.326993942261,3.1640625,0.0,49.287,1.6,0.0,0.0,12.89
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,1.0,1.0,0.0,13.0,12.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0,3.1492,0.0,0.0,12.0,0.0,10.0,0.0,46.0,13.0,158.138996124268,12.0,0.0,61.7331,12.0,0.833333333333333,0.0,27.64
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,2.0,0.0,2.0,11.0,0.0,0.0,1.0,2.7076,2.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,186.980995178223,3.6,0.0,44.6788,1.97530864197531,0.0909090909090909,0.0,29.46
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,7.0,3.0,0.0,3.0,10.0,0.0,0.0,6.0,1.1422,0.0,0.0,8.0,0.0,0.0,0.0,42.0,11.0,144.08499622345,6.69421487603306,0.0,42.266,6.4,0.6,0.0,35.53
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,1.0,0.0,12.0,13.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,13.0,0.0,0.0,0.0,2.7751,1.0,0.0,4.0,0.0,6.0,0.0,72.0,8.59171597633136,216.01299571991,2.07939508506616,0.0,52.334,0.73469387755102,0.0,0.0,17.07
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,1.0,1.9504,1.0,1.0,5.0,0.0,1.0,0.0,34.0,6.125,167.968997001648,3.11111111111111,0.0,37.385,1.8,0.125,0.0,9.23
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,1.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,1.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,-0.5783,0.0,0.0,2.0,0.0,0.0,0.0,12.0,4.0,52.0359992980957,1.33333333333333,0.0,17.8744,0.0,0.0,0.0,29.26
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.0,1.0,1.0,11.0,11.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,11.0,0.0,1.0,1.0,1.5273,0.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,136.108996391296,3.6,0.0,44.8458,2.21453287197232,0.0909090909090909,0.0,20.23
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,1.0,0.0,16.0,15.0,0.0,0.0,0.0,12.0,4.0,0.0,4.0,15.0,0.0,0.0,11.0,2.4532,0.0,0.0,13.0,0.0,4.0,0.0,62.0,16.0,208.127994537354,11.484375,0.0,60.968,11.3244444444444,0.733333333333333,0.0,52.6
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,1.0,0.0,15.0,16.0,0.0,0.0,0.0,9.0,2.0,0.0,2.0,16.0,0.0,0.0,3.0,3.2914,0.0,0.0,10.0,0.0,0.0,12.0,72.0,11.484375,188.140995025635,5.915,0.0,58.3455,3.5,0.1875,0.0,26.3
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,1.0,1.0,11.0,10.0,0.0,0.0,1.0,8.0,1.0,0.0,2.0,10.0,0.0,0.0,7.0,1.4869,0.0,0.0,9.0,0.0,7.0,0.0,40.0,11.0,140.096996307373,8.1,0.0,43.6865,10.0,0.7,0.0,40.13
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,2.0,1.0,0.0,7.0,7.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.6537,0.0,1.0,4.0,0.0,0.0,0.0,30.0,5.14285714285714,88.068998336792,2.34375,0.0,27.1522,1.5,0.0,0.0,33.22
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.0,1.0,1.0,9.0,9.0,0.0,1.0,0.0,5.0,2.0,0.0,2.0,9.0,0.0,0.0,1.0,1.4008,0.0,0.0,6.0,0.0,0.0,6.0,40.0,7.11111111111111,116.074996948242,3.2396694214876,0.0,34.6588,2.0,0.111111111111111,0.0,29.46
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,1.0,0.0,15.0,16.0,0.0,0.0,0.0,7.0,2.0,0.0,1.0,16.0,0.0,0.0,3.0,2.9811,0.0,0.0,8.0,0.0,0.0,12.0,72.0,11.484375,186.148995399475,5.915,0.0,61.087,2.98224852071006,0.1875,0.0,20.31
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,2.0,1.0,2.0,9.0,9.0,1.0,0.0,0.0,5.0,2.0,0.0,2.0,9.0,0.0,1.0,2.0,-0.537,0.0,1.0,6.0,0.0,0.0,0.0,38.0,7.11111111111111,118.070997238159,3.92,0.0,33.0877,2.3801652892562,0.222222222222222,0.0,33.9
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,1.0,1.0,0.0,5.0,4.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,-0.4104,0.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,62.0509986877441,4.0,0.0,25.1414,4.0,0.5,0.0,16.61
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,1.0,1.0,1.0,5.0,4.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,4.0,0.0,1.0,1.0,0.606,1.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,87.4849977493286,2.25,0.0,22.4008,4.0,0.25,0.0,20.23
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,13.0,0.0,0.0,3.0,1.9647,0.0,0.0,9.0,0.0,0.0,6.0,58.0,11.0769230769231,162.126996040344,5.671875,0.0,55.867,3.7037037037037,0.230769230769231,0.0,20.31
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,8.0,1.0,0.0,1.0,9.0,0.0,0.0,6.0,3.26058,0.0,0.0,9.0,0.0,7.0,0.0,34.0,10.0,122.105997085571,9.0,0.0,43.606,9.14285714285714,0.666666666666667,0.0,23.79
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,2.7752,2.0,0.0,4.0,0.0,2.0,0.0,36.0,6.125,142.971996307373,2.52,0.0,37.75,1.48760330578512,0.0,0.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,1.0,2.0,11.0,11.0,0.0,1.0,0.0,6.0,3.0,0.0,3.0,11.0,0.0,1.0,1.0,2.0001,0.0,0.0,7.0,0.0,0.0,6.0,50.0,9.09090909090909,142.09299659729,4.13265306122449,0.0,43.5046,3.26530612244898,0.0909090909090909,0.0,52.82
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,2.6343,2.0,0.0,6.0,0.0,1.0,0.0,22.0,7.0,130.960996627808,6.0,0.0,35.291,6.0,0.666666666666667,0.0,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,5.0,0.0,0.0,2.0,2.0186,2.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,118.949996948242,3.2,0.0,30.558,3.0,0.4,0.0,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,4.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,1.4406,1.0,1.0,5.0,0.0,0.0,6.0,36.0,6.125,125.513997077942,2.52,0.0,30.9118,1.8,0.0,0.0,33.12
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,1.0,1.0,1.0,5.0,4.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,4.0,0.0,1.0,1.0,0.00199999999999995,0.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,64.0429983139038,4.0,0.0,20.5358,4.0,0.25,0.0,20.23
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,2.0434,1.0,1.0,4.0,0.0,0.0,6.0,36.0,6.125,121.525997161865,2.52,0.0,33.984,1.8,0.0,0.0,12.89
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,1.0,0.0,10.0,11.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,11.0,0.0,0.0,0.0,2.2348,0.0,1.0,5.0,0.0,0.0,11.0,50.0,6.69421487603306,122.105997085571,2.93877551020408,0.0,41.743,1.38271604938272,0.0,0.0,12.89
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,1.0,0.0,1.0,11.0,0.0,0.0,1.0,2.6897,0.0,0.0,6.0,0.0,0.0,6.0,54.0,9.09090909090909,136.108996391296,3.1640625,0.0,46.8068,2.5,0.0909090909090909,0.0,20.23
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,8.0,0.0,0.0,5.0,0.586,0.0,0.0,7.0,0.0,0.0,0.0,32.0,9.0,120.062996864319,6.125,0.0,33.126,8.0,0.625,0.0,35.53
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,3.0,1.0,2.0,10.0,10.0,0.0,0.0,0.0,4.0,3.0,0.0,3.0,10.0,0.0,1.0,1.0,1.1522,0.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,128.089997291565,3.40828402366864,0.0,40.3119,1.99111111111111,0.1,0.0,70.1
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,1.0,0.0,15.0,15.0,0.0,0.0,0.0,7.0,3.0,0.0,3.0,15.0,0.0,0.0,6.0,3.4527,0.0,0.0,8.0,0.0,0.0,6.0,68.0,13.0666666666667,211.091996192932,6.55401662049861,0.0,61.0045,4.57142857142857,0.4,0.0,45.34
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,6.0,0.0,0.0,2.0,1.8198,0.0,0.0,4.0,0.0,0.0,0.0,26.0,7.0,88.0649976730347,3.06122448979592,0.0,31.357,6.0,0.333333333333333,0.0,9.23
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,1.0,1.0,10.0,10.0,0.0,0.0,1.0,5.0,1.0,0.0,2.0,10.0,0.0,0.0,2.0,-1.276,0.0,1.0,6.0,0.0,0.0,6.0,44.0,8.1,130.081996917725,4.0,0.0,34.4645,3.11111111111111,0.2,0.0,44.01
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,1.8541,2.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,106.938997268677,4.0,0.0,26.057,4.0,0.5,0.0,0.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,3.0,0.0,1.0,10.0,1.0,0.0,1.0,1.8236,0.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,134.069996833801,3.40828402366864,0.0,36.9288,1.99111111111111,0.1,0.0,66.05
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,7.0,0.0,0.0,4.0,2.1557,0.0,0.0,6.0,0.0,4.0,0.0,28.0,8.0,100.0759973526,5.14285714285714,0.0,34.823,7.2,0.571428571428571,0.0,17.07
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,2.9934,2.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,142.971996307373,2.52,0.0,36.462,1.48760330578512,0.0,0.0,0.0
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,1.0,1.0,1.0,5.0,4.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,4.0,0.0,1.0,2.0,0.7788,0.0,0.0,4.0,0.0,2.0,0.0,14.0,5.0,64.0429983139038,4.0,0.0,21.9938,4.0,0.5,0.0,20.23
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,2.0,1.0,2.0,10.0,10.0,0.0,2.0,0.0,5.0,3.0,0.0,3.0,10.0,0.0,0.0,1.0,0.9103,0.0,0.0,6.0,0.0,0.0,6.0,46.0,8.1,132.073996543884,3.40828402366864,0.0,35.1591,1.99111111111111,0.1,0.0,57.53
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,5.0,0.0,0.0,2.0,1.3755,0.0,0.0,4.0,0.0,2.0,0.0,20.0,6.0,76.0539979934692,3.2,0.0,25.589,3.0,0.4,0.0,17.07
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,1.0,1.0,1.0,13.0,13.0,0.0,0.0,0.0,8.0,3.0,0.0,3.0,13.0,0.0,1.0,4.0,2.4885,1.0,0.0,9.0,0.0,3.0,0.0,56.0,11.0769230769231,189.556995391846,6.45333333333333,0.0,53.6088,4.6875,0.307692307692308,0.0,41.82
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.6382,1.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,119.073996543884,3.2396694214876,0.0,31.7875,1.70414201183432,0.111111111111111,0.0,17.07
-InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,1.0,1.0,0.0,17.0,17.0,0.0,0.0,0.0,13.0,1.0,0.0,1.0,17.0,0.0,0.0,9.0,4.952,0.0,0.0,14.0,0.0,8.0,6.0,72.0,15.0588235294118,206.182994842529,9.97229916897507,0.0,77.1684,7.84,0.529411764705882,0.0,26.02
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,8.0,0.0,0.0,3.0,1.5141,0.0,0.0,5.0,0.0,0.0,0.0,36.0,9.0,116.074996948242,3.92,0.0,36.042,4.5,0.375,0.0,26.3
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,2.3034,0.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,96.0879974365234,2.52,0.0,35.916,1.48760330578512,0.0,0.0,0.0
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,1.0,1.0,1.0,10.0,10.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,10.0,0.0,0.0,3.0,2.2845,0.0,0.0,7.0,0.0,0.0,6.0,42.0,8.1,122.105997085571,4.7603305785124,0.0,45.1287,3.11111111111111,0.3,0.0,12.03
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,1.0,1.0,1.0,15.0,15.0,0.0,0.0,0.0,7.0,4.0,0.0,4.0,15.0,0.0,1.0,4.0,2.3964,0.0,0.0,8.0,0.0,0.0,6.0,68.0,13.0666666666667,194.124995231628,6.55401662049861,0.0,58.8218,4.57142857142857,0.266666666666667,0.0,51.05
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,9.0,0.0,0.0,6.0,2.9359,0.0,0.0,8.0,0.0,6.0,0.0,36.0,10.0,124.097996711731,7.11111111111111,0.0,44.057,9.14285714285714,0.666666666666667,0.0,17.07
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,1.0,1.0,1.0,9.0,9.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.8674,1.0,0.0,6.0,0.0,0.0,6.0,40.0,7.11111111111111,117.081996917725,3.2396694214876,0.0,35.9467,2.0,0.111111111111111,0.0,12.03
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,1.0,1.0,1.0,9.0,8.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,8.0,0.0,1.0,6.0,2.3392,0.0,0.0,8.0,0.0,6.0,0.0,30.0,9.0,112.086997032166,8.0,0.0,40.4618,8.0,0.75,0.0,20.23
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,12.0,0.0,0.0,1.0,2.57708,3.0,0.0,5.0,0.0,0.0,6.0,58.0,10.0833333333333,167.088994979858,3.80622837370242,0.0,36.159,2.49307479224377,0.0833333333333333,0.0,23.79
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,10.0,0.0,0.0,2.0,2.8114,0.0,0.0,6.0,0.0,0.0,6.0,44.0,8.1,120.109996795654,4.0,0.0,45.198,2.28571428571429,0.2,0.0,0.0
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.6468,3.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,178.424995422363,2.72222222222222,0.0,41.472,1.70414201183432,0.0,0.0,0.0
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,11.0,0.0,0.0,3.0,2.5328,0.0,0.0,6.0,0.0,0.0,6.0,48.0,9.09090909090909,134.116996765137,4.79289940828402,0.0,50.003,2.5,0.272727272727273,0.0,3.24
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,1.0,1.0,1.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,1.0,1.7283,0.0,0.0,5.0,0.0,0.0,6.0,34.0,6.125,98.0839977264404,3.11111111111111,0.0,35.9887,1.8,0.125,0.0,12.03
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,3.0,2.0,0.0,2.0,6.0,0.0,0.0,2.0,0.5545,0.0,0.0,4.0,0.0,0.0,0.0,26.0,7.0,92.0529975891113,3.06122448979592,0.0,25.979,6.0,0.333333333333333,0.0,34.14
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,1.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,5.0,3.0,0.0,1.0,10.0,1.0,0.0,1.0,1.7002,0.0,0.0,6.0,0.0,0.0,6.0,46.0,8.1,132.077997207642,3.40828402366864,0.0,39.6764,2.28571428571429,0.1,0.0,71.84
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,1.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.8086,0.0,0.0,6.0,0.0,4.0,0.0,22.0,7.0,86.072998046875,6.0,0.0,34.0311,6.0,0.666666666666667,0.0,27.64
-InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,1.0,1.0,22.0,24.0,0.0,0.0,1.0,9.0,1.0,0.0,2.0,24.0,0.0,0.0,2.0,3.8715,0.0,0.0,10.0,0.0,10.0,0.0,126.0,16.84375,272.217992782593,5.52268244575937,0.0,87.5935,2.51239669421488,0.0833333333333333,0.0,40.13
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,2.0,1.0,2.0,12.0,12.0,0.0,2.0,0.0,4.0,2.0,0.0,2.0,12.0,0.0,0.0,0.0,3.7114,4.0,0.0,5.0,0.0,0.0,6.0,60.0,10.0833333333333,245.875993728638,3.39506172839506,0.0,49.8116,1.5625,0.0,0.0,40.46
-InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,0.0,14.0,14.0,1.0,0.0,0.0,6.0,0.0,0.0,0.0,14.0,0.0,0.0,5.0,3.0631,0.0,0.0,7.0,0.0,0.0,6.0,64.0,12.0714285714286,170.149995803833,5.77777777777778,0.0,62.0294,3.27272727272727,0.357142857142857,0.0,0.0
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,1.0,0.0,7.0,8.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,1.9725,0.0,0.0,3.0,0.0,3.0,0.0,38.0,3.9375,84.076997756958,1.2396694214876,0.0,29.971,0.489795918367347,0.0,0.0,0.0
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,6.0,0.0,0.0,4.0,2.5396,0.0,0.0,6.0,0.0,2.0,0.0,22.0,7.0,104.132999420166,6.0,0.0,37.907,6.0,0.666666666666667,0.0,25.3
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,2.0,2.0,0.0,2.0,4.0,0.0,0.0,1.0,0.1793,0.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,68.0309982299805,2.25,0.0,17.69,4.0,0.25,0.0,26.3
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,2.3174,0.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,124.097996711731,2.93877551020408,0.0,42.3178,1.55017301038062,0.0,0.0,20.23
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,1.0,1.0,1.0,6.0,5.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,5.0,0.0,1.0,1.0,0.3905,0.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,76.0539979934692,3.2,0.0,25.1308,5.33333333333333,0.2,0.0,20.23
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,5.0,0.0,0.0,2.0,1.2314,0.0,0.0,4.0,0.0,3.0,0.0,20.0,6.0,76.0539979934692,3.2,0.0,25.519,3.0,0.4,0.0,17.07
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,1.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,4.0,0.0,2.0,12.0,1.0,0.0,2.0,1.2169,0.0,0.0,7.0,0.0,0.0,6.0,56.0,10.0833333333333,160.087996482849,4.296875,0.0,43.7819,2.77777777777778,0.166666666666667,0.0,88.91
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,1.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.8312,0.0,0.0,6.0,0.0,0.0,6.0,40.0,7.11111111111111,110.094997406006,3.2396694214876,0.0,40.2324,2.0,0.111111111111111,0.0,26.02
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,1.0,1.0,1.0,7.0,6.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,6.0,0.0,1.0,3.0,1.335,0.0,0.0,6.0,0.0,1.0,0.0,22.0,7.0,88.0649976730347,6.0,0.0,31.1338,6.0,0.5,0.0,20.23
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,1.0,0.0,18.0,18.0,0.0,0.0,0.0,10.0,5.0,0.0,5.0,18.0,0.0,0.0,8.0,6.0709,1.0,0.0,11.0,0.0,0.0,6.0,82.0,16.0555555555556,326.746999740601,8.22684310018904,0.0,87.53,6.144,0.444444444444444,0.0,110.96
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,1.0,1.0,7.0,7.0,0.0,1.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,1.3922,0.0,0.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,88.0649976730347,2.34375,0.0,28.1068,1.5,0.0,0.0,20.23
-InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,1.0,1.0,1.0,16.0,15.0,0.0,0.0,0.0,10.0,1.0,0.0,1.0,15.0,0.0,1.0,7.0,4.3963,0.0,0.0,11.0,0.0,0.0,0.0,68.0,16.0,196.163994789124,8.14404432132964,0.0,72.4768,9.953125,0.466666666666667,0.0,20.23
-InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,1.0,0.0,17.0,18.0,0.0,0.0,1.0,8.0,3.0,0.0,3.0,18.0,0.0,0.0,3.0,1.5718,0.0,1.0,9.0,0.0,0.0,12.0,86.0,13.4320987654321,238.202996253967,5.76,0.0,62.0055,4.0,0.166666666666667,1.0,87.18
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,2.1386,0.0,0.0,3.0,0.0,0.0,0.0,22.0,6.0,72.0659980773926,2.22222222222222,0.0,29.628,3.0,0.2,0.0,0.0
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,1.0,0.0,6.0,6.0,0.0,0.0,0.0,2.0,1.0,0.0,2.0,6.0,0.0,0.0,0.0,0.983,0.0,1.0,3.0,0.0,0.0,5.0,26.0,4.16666666666667,78.0499982833862,1.63265306122449,0.0,21.24,0.979591836734694,0.0,0.0,26.03
-InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,1.0,1.0,0.0,19.0,19.0,1.0,0.0,0.0,11.0,4.0,0.0,4.0,19.0,0.0,0.0,9.0,0.812299999999999,0.0,0.0,12.0,0.0,0.0,6.0,84.0,17.0526315789474,246.156993865967,9.83364839319471,0.0,75.2214,5.47919143876338,0.473684210526316,0.0,53.53
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,6.0,3.0,0.0,1.0,11.0,1.0,0.0,2.0,1.9305,0.0,0.0,7.0,0.0,0.0,6.0,50.0,9.09090909090909,146.080996513367,4.13265306122449,0.0,40.6515,2.5,0.181818181818182,0.0,62.89
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,8.0,0.0,0.0,1.0,2.249,0.0,0.0,5.0,0.0,0.0,6.0,34.0,6.125,96.0879974365234,3.11111111111111,0.0,35.82,1.8,0.125,0.0,0.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,1.0,1.0,1.0,7.0,6.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,6.0,0.0,1.0,3.0,1.335,0.0,0.0,6.0,0.0,1.0,0.0,22.0,7.0,88.0649976730347,6.0,0.0,31.1338,6.0,0.5,0.0,20.23
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,1.0,1.0,1.0,8.0,8.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,8.0,0.0,0.0,2.0,1.4731,1.0,1.0,5.0,0.0,0.0,0.0,34.0,6.125,121.525997161865,3.11111111111111,0.0,35.1369,1.8,0.25,0.0,4.44
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,2.0,1.0,1.0,5.0,4.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,4.0,0.0,1.0,1.0,-1.3909,0.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,66.0389986038208,2.25,0.0,21.5699,4.0,0.25,0.0,47.87
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,7.0,0.0,0.0,1.0,2.9188,0.0,0.0,5.0,0.0,0.0,0.0,30.0,8.0,96.0879974365234,3.9375,0.0,38.862,7.2,0.142857142857143,0.0,0.0
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,2.0,1.0,2.0,10.0,10.0,0.0,2.0,0.0,4.0,2.0,0.0,2.0,10.0,0.0,0.0,0.0,2.4046,2.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,174.969995498657,2.93877551020408,0.0,39.7916,1.75,0.0,0.0,40.46
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,1.0,1.0,1.0,10.0,10.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,10.0,0.0,0.0,2.0,2.4268,0.0,0.0,6.0,0.0,0.0,6.0,44.0,8.1,122.105997085571,4.0,0.0,45.3427,2.6508875739645,0.2,0.0,12.03
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,1.0,0.0,18.0,17.0,0.0,0.0,0.0,14.0,4.0,0.0,4.0,17.0,0.0,0.0,13.0,3.2334,0.0,0.0,15.0,0.0,6.0,0.0,70.0,18.0,232.149993896484,13.4320987654321,0.0,70.202,13.2871972318339,0.764705882352941,0.0,52.6
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,2.0,0.0,2.0,4.0,0.0,0.0,0.0,0.42366,0.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,64.0469989776611,4.0,0.0,15.843,4.0,0.0,0.0,47.58
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,1.0,0.0,11.0,13.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,13.0,0.0,0.0,0.0,2.0116,0.0,0.0,5.0,0.0,7.0,0.0,66.0,6.50887573964497,136.108996391296,2.025,0.0,42.052,0.816326530612245,0.0,0.0,17.07
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,10.0,1.0,0.0,1.0,2.7714,1.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,153.523996353149,3.40828402366864,0.0,40.274,2.28571428571429,0.1,0.0,45.82
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,1.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,5.0,3.0,0.0,1.0,11.0,1.0,0.0,1.0,2.3536,1.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,167.530996322632,3.6,0.0,44.6864,2.21453287197232,0.0909090909090909,0.0,71.84
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,1.0,1.0,1.0,4.0,3.0,0.0,0.0,0.0,2.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,0.4663,0.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,54.0279989242554,3.0,0.0,15.9525,4.0,0.0,0.0,32.59
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,2.0,0.0,2.0,10.0,0.0,0.0,1.0,1.8581,1.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,151.527996063232,3.40828402366864,0.0,38.5043,1.99111111111111,0.1,0.0,37.3
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,1.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,10.0,0.0,0.0,8.0,2.369,0.0,0.0,10.0,0.0,8.0,0.0,38.0,11.0,134.116996765137,10.0,0.0,52.4991,10.0,0.8,0.0,27.64
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,1.0,1.0,1.0,9.0,8.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,8.0,0.0,1.0,4.0,1.5608,0.0,0.0,7.0,0.0,4.0,0.0,32.0,9.0,112.086997032166,6.125,0.0,38.9818,5.87755102040816,0.5,0.0,20.23
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,1.0,1.0,0.0,14.0,13.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0,3.5393,0.0,0.0,13.0,0.0,11.0,0.0,50.0,14.0,170.149995803833,13.0,0.0,66.3501,13.0909090909091,0.846153846153846,0.0,27.64
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,1.0,0.0,16.0,17.0,0.0,0.0,0.0,9.0,3.0,0.0,1.0,17.0,1.0,0.0,3.0,3.9103,0.0,0.0,10.0,0.0,0.0,12.0,78.0,12.4567474048443,206.135994911194,6.07438016528926,0.0,61.78,3.76923076923077,0.176470588235294,0.0,55.05
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,1.0,1.0,7.0,6.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,6.0,0.0,1.0,1.0,0.7806,0.0,0.0,4.0,0.0,1.0,0.0,28.0,7.0,88.0649976730347,2.34375,0.0,29.7478,2.66666666666667,0.166666666666667,0.0,20.23
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,1.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,0.0284,0.0,0.0,4.0,0.0,2.0,0.0,14.0,5.0,62.0509986877441,4.0,0.0,24.7971,4.0,0.5,0.0,27.64
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,3.2116,2.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,231.873996734619,2.52,0.0,41.842,1.48760330578512,0.0,0.0,0.0
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.575,3.0,0.0,2.0,0.0,0.0,0.0,12.0,4.0,392.722997665405,1.33333333333333,0.0,45.848,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,2.0,1.0,2.0,6.0,5.0,0.0,0.0,0.0,2.0,2.0,0.0,2.0,5.0,0.0,1.0,1.0,1.3254,2.0,0.0,3.0,0.0,0.0,0.0,22.0,6.0,124.933997154236,2.22222222222222,0.0,25.8495,3.0,0.2,0.0,44.08
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,1.0,1.0,0.0,8.0,8.0,1.0,0.0,0.0,3.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,0.9262,0.0,1.0,4.0,0.0,0.0,0.0,36.0,6.125,102.071997642517,2.52,0.0,31.2876,1.8,0.0,0.0,25.84
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,1.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,2.0,1.4431,0.0,0.0,4.0,0.0,4.0,0.0,42.0,9.0,110.094997406006,2.31952662721893,0.0,43.1731,8.0,0.25,0.0,27.64
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,3.0,0.0,3.0,11.0,0.0,0.0,2.0,1.2133,0.0,0.0,6.0,0.0,0.0,6.0,50.0,9.09090909090909,144.08499622345,4.13265306122449,0.0,40.0463,2.21453287197232,0.181818181818182,0.0,46.53
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,1.0,1.0,1.0,11.0,11.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,11.0,0.0,1.0,1.0,2.8662,1.0,0.0,6.0,0.0,0.0,6.0,50.0,9.09090909090909,161.546996116638,4.13265306122449,0.0,46.9698,2.21453287197232,0.0909090909090909,0.0,32.59
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.6118,0.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,108.098997116089,2.72222222222222,0.0,40.653,1.70414201183432,0.0,0.0,0.0
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,8.0,0.0,0.0,4.0,1.3716,0.0,0.0,6.0,0.0,2.0,0.0,34.0,9.0,116.074996948242,4.83950617283951,0.0,35.994,5.87755102040816,0.5,0.0,26.3
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,9.0,0.0,0.0,6.0,2.1298,0.0,0.0,8.0,0.0,4.0,0.0,36.0,10.0,128.085996627808,7.11111111111111,0.0,40.775,9.14285714285714,0.666666666666667,0.0,26.3
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,4.0,0.0,0.0,12.0,2.0,0.0,2.0,2.5494,0.0,0.0,7.0,0.0,0.0,6.0,56.0,10.0833333333333,164.075996398926,4.296875,0.0,44.086,2.77777777777778,0.166666666666667,0.0,91.64
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,2.1663,2.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,195.840997695923,4.0,0.0,32.205,4.0,0.5,0.0,0.0
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,9.0,0.0,0.0,1.0,1.2842,0.0,1.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,114.082997322083,3.2396694214876,0.0,34.2415,2.0,0.111111111111111,0.0,29.96
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,1.0,0.0,5.0,5.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,5.0,0.0,0.0,0.0,1.2796,0.0,1.0,2.0,0.0,0.0,5.0,20.0,3.2,64.0429983139038,1.44,0.0,18.708,0.64,0.0,0.0,13.14
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,1.0,0.0,20.0,20.0,0.0,0.0,0.0,14.0,4.0,0.0,4.0,20.0,0.0,0.0,10.0,3.6004,0.0,0.0,15.0,0.0,4.0,6.0,88.0,18.05,256.171993255615,10.6875,0.0,76.823,7.02551020408163,0.5,0.0,52.6
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,7.0,3.0,0.0,3.0,12.0,0.0,0.0,2.0,1.34488,0.0,0.0,8.0,0.0,0.0,6.0,54.0,10.0833333333333,154.103996276855,4.88888888888889,0.0,42.4965,2.77777777777778,0.166666666666667,0.0,50.09
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,1.0,0.0,16.0,15.0,0.0,0.0,0.0,7.0,7.0,0.0,7.0,15.0,0.0,0.0,9.0,1.7579,0.0,0.0,8.0,0.0,0.0,0.0,66.0,16.0,218.099994659424,9.07407407407407,0.0,52.905,5.77777777777778,0.6,0.0,82.14
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,1.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,12.0,0.0,0.0,1.0,2.4267,4.0,0.0,5.0,0.0,0.0,6.0,60.0,10.0833333333333,174.075994491577,3.39506172839506,0.0,35.8144,2.49307479224377,0.0833333333333333,0.0,26.02
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,1.0,2.0,11.0,11.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,11.0,0.0,1.0,1.0,2.8768,2.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,184.988995552063,3.6,0.0,45.9195,2.21453287197232,0.0909090909090909,0.0,44.08
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,1.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,-0.3617,0.0,0.0,3.0,0.0,1.0,0.0,10.0,4.0,50.0399990081787,3.0,0.0,20.1801,4.0,0.333333333333333,0.0,27.64
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,1.0,1.0,1.0,9.0,9.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,2.354,1.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,135.52899646759,2.72222222222222,0.0,37.8538,1.70414201183432,0.0,0.0,20.23
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,2.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,4.0,4.0,0.0,2.0,11.0,1.0,0.0,1.0,1.4058,0.0,0.0,5.0,0.0,0.0,6.0,52.0,9.09090909090909,148.076996803284,3.6,0.0,41.3412,2.21453287197232,0.0909090909090909,0.0,92.07
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,2.0,1.0,1.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,1.0,1.0,-1.7794,0.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,54.0279989242554,3.0,0.0,16.9749,4.0,0.333333333333333,0.0,47.87
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,1.0,1.0,1.0,12.0,12.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,12.0,0.0,1.0,3.0,2.3901,0.0,0.0,7.0,0.0,0.0,6.0,56.0,10.0833333333333,148.119996070862,4.296875,0.0,51.0608,4.59183673469388,0.25,0.0,20.23
-InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,1.0,0.0,16.0,15.0,0.0,0.0,0.0,12.0,4.0,0.0,4.0,15.0,0.0,0.0,10.0,2.2292,0.0,0.0,13.0,0.0,4.0,0.0,62.0,16.0,208.127994537354,11.484375,0.0,60.874,11.3244444444444,0.666666666666667,0.0,52.6
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,1.0,0.0,17.0,16.0,0.0,0.0,0.0,9.0,4.0,0.0,4.0,16.0,0.0,0.0,12.0,4.5446,0.0,0.0,10.0,0.0,6.0,0.0,68.0,17.0,239.10199546814,11.1111111111111,0.0,70.1865,9.67901234567901,0.75,0.0,54.57
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,11.0,0.0,0.0,4.0,2.8655,0.0,0.0,8.0,0.0,2.0,6.0,46.0,9.09090909090909,136.108996391296,5.625,0.0,46.845,3.78698224852071,0.363636363636364,0.0,9.23
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,1.0,1.0,1.0,14.0,14.0,1.0,0.0,0.0,7.0,3.0,0.0,3.0,14.0,0.0,1.0,2.0,3.1005,2.0,0.0,8.0,0.0,0.0,6.0,66.0,12.0714285714286,223.017994880676,5.18559556786704,0.0,59.8728,3.59183673469388,0.142857142857143,0.0,35.83
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,2.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,-2.1397,0.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,64.0469989776611,4.0,0.0,24.3952,4.0,0.5,0.0,55.28
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,2.354,0.0,1.0,4.0,0.0,0.0,0.0,48.0,7.11111111111111,112.086997032166,1.74222222222222,0.0,38.477,1.70414201183432,0.0,0.0,9.23
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,2.2442,2.0,0.0,5.0,0.0,0.0,0.0,18.0,6.0,118.949996948242,5.0,0.0,30.674,5.33333333333333,0.6,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,1.9524,0.0,1.0,6.0,0.0,0.0,6.0,40.0,7.11111111111111,110.094997406006,3.2396694214876,0.0,38.352,2.0,0.111111111111111,0.0,12.89
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.0,1.0,1.0,8.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,1.0,1.0,1.0266,0.0,0.0,4.0,0.0,2.0,0.0,34.0,8.0,100.0759973526,2.52,0.0,34.2948,2.22222222222222,0.142857142857143,0.0,20.23
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,9.0,1.0,0.0,1.0,2.118,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,118.070997238159,3.2396694214876,0.0,35.264,2.0,0.111111111111111,0.0,45.82
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,1.0,0.0,13.0,12.0,0.0,0.0,0.0,11.0,1.0,0.0,1.0,12.0,0.0,0.0,9.0,4.43088,0.0,0.0,12.0,0.0,10.0,0.0,46.0,13.0,158.138996124268,12.0,0.0,57.457,12.0,0.75,0.0,23.79
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,3.0,0.0,3.0,11.0,0.0,0.0,2.0,1.2133,0.0,0.0,6.0,0.0,0.0,6.0,50.0,9.09090909090909,144.08499622345,4.13265306122449,0.0,40.0463,1.97530864197531,0.181818181818182,0.0,46.53
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,1.0,1.0,1.0,13.0,13.0,0.0,1.0,0.0,6.0,5.0,0.0,1.0,13.0,2.0,0.0,2.0,2.255,0.0,0.0,7.0,0.0,0.0,6.0,62.0,11.0769230769231,180.074995994568,4.48148148148148,0.0,45.7508,2.72108843537415,0.153846153846154,0.0,111.87
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,1.0,0.0,12.0,13.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,13.0,0.0,0.0,1.0,2.7486,0.0,1.0,7.0,0.0,0.0,12.0,58.0,8.59171597633136,146.127996444702,4.296875,0.0,49.673,2.25,0.0769230769230769,0.0,12.89
-InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,1.0,2.0,16.0,16.0,0.0,0.0,1.0,7.0,4.0,0.0,5.0,16.0,0.0,1.0,4.0,1.7742,0.0,1.0,8.0,0.0,7.0,0.0,78.0,14.0625,224.199996948242,5.55765595463138,0.0,61.9617,2.48828125,0.25,0.0,100.1
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,1.0,0.0,9.0,10.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,10.0,0.0,0.0,0.0,2.4328,0.0,1.0,4.0,0.0,0.0,10.0,46.0,5.76,112.086997032166,2.31952662721893,0.0,36.214,0.996539792387543,0.0,0.0,13.14
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,1.0,1.0,1.0,16.0,17.0,0.0,1.0,0.0,8.0,3.0,0.0,3.0,17.0,0.0,0.0,3.0,2.6114,0.0,0.0,9.0,0.0,0.0,12.0,78.0,12.4567474048443,204.139994621277,6.07438016528926,0.0,59.5073,3.49519890260631,0.176470588235294,0.0,46.53
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,5.0,3.0,0.0,3.0,12.0,0.0,0.0,2.0,1.9758,1.0,0.0,6.0,0.0,0.0,6.0,56.0,10.0833333333333,223.988995552063,4.296875,0.0,47.7463,2.25,0.166666666666667,0.0,46.53
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,2.0,1.6034,0.0,0.0,7.0,0.0,0.0,6.0,56.0,10.0833333333333,156.095995903015,4.296875,0.0,44.6633,2.49307479224377,0.166666666666667,0.0,46.53
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,1.9777,2.0,0.0,4.0,0.0,0.0,0.0,14.0,5.0,106.938997268677,4.0,0.0,25.713,4.0,0.25,0.0,0.0
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,1.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,7.0,0.0,0.0,5.0,1.1987,0.0,0.0,7.0,0.0,5.0,0.0,26.0,8.0,98.0839977264404,7.0,0.0,38.6481,7.2,0.714285714285714,0.0,27.64
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,1.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,1.5772,0.0,0.0,5.0,0.0,0.0,6.0,36.0,6.125,98.0839977264404,2.52,0.0,35.5914,1.8,0.0,0.0,26.02
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,1.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,10.0,0.0,0.0,1.0,1.4714,0.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,126.093997001648,3.40828402366864,0.0,40.8589,2.28571428571429,0.1,0.0,43.09
-InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,1.0,1.0,1.0,15.0,15.0,0.0,0.0,0.0,8.0,3.0,0.0,3.0,15.0,0.0,1.0,3.0,2.9067,0.0,0.0,9.0,0.0,0.0,6.0,72.0,13.0666666666667,190.136995315552,5.36507936507936,0.0,61.7578,4.16528925619835,0.2,0.0,41.82
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,2.0,1.0,2.0,12.0,12.0,0.0,2.0,0.0,6.0,4.0,0.0,4.0,12.0,0.0,0.0,2.0,0.8844,0.0,0.0,7.0,0.0,0.0,6.0,56.0,10.0833333333333,160.083995819092,4.296875,0.0,41.1111,2.49307479224377,0.166666666666667,0.0,66.76
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,1.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,0.0268000000000002,0.0,0.0,3.0,0.0,1.0,0.0,16.0,5.0,62.0509986877441,2.25,0.0,24.7751,4.0,0.25,0.0,27.64
-InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,1.0,1.0,9.0,9.0,0.0,0.0,1.0,4.0,1.0,0.0,2.0,9.0,0.0,0.0,1.0,0.0501,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,116.074996948242,3.2396694214876,0.0,31.459,2.0,0.111111111111111,0.0,40.13
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,5.0,3.0,0.0,1.0,12.0,1.0,0.0,2.0,2.5839,1.0,0.0,6.0,0.0,0.0,6.0,56.0,10.0833333333333,181.533995628357,4.296875,0.0,45.6615,2.49307479224377,0.166666666666667,0.0,62.89
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,7.0,3.0,0.0,3.0,12.0,0.0,0.0,3.0,1.4455,0.0,0.0,8.0,0.0,0.0,6.0,54.0,10.0833333333333,154.103996276855,4.88888888888889,0.0,46.8109,3.11418685121107,0.25,0.0,52.32
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,3.0,1.0,3.0,10.0,10.0,0.0,1.0,0.0,4.0,3.0,0.0,3.0,10.0,0.0,1.0,1.0,1.2756,0.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,130.081996917725,3.40828402366864,0.0,37.5643,1.99111111111111,0.1,0.0,64.31
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,8.0,1.0,0.0,1.0,10.0,0.0,0.0,7.0,3.326,0.0,0.0,9.0,0.0,7.0,0.0,40.0,11.0,136.108996391296,8.1,0.0,48.674,10.0,0.7,0.0,17.07
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,12.0,0.0,0.0,1.0,3.8494,3.0,0.0,6.0,0.0,0.0,6.0,58.0,10.0833333333333,218.445994377136,3.80622837370242,0.0,51.4765,2.04081632653061,0.0833333333333333,0.0,17.07
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.3018,2.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,154.982995986938,2.72222222222222,0.0,41.199,1.70414201183432,0.0,0.0,0.0
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,4.0,3.0,0.0,1.0,11.0,1.0,0.0,2.0,1.9305,0.0,0.0,5.0,0.0,0.0,6.0,50.0,9.09090909090909,146.080996513367,4.13265306122449,0.0,40.6515,2.21453287197232,0.181818181818182,0.0,62.89
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,3.0,1.0,1.0,9.0,9.0,2.0,0.0,0.0,5.0,0.0,0.0,0.0,9.0,0.0,0.0,2.0,-1.1714,0.0,1.0,6.0,0.0,0.0,0.0,38.0,7.11111111111111,114.08699798584,3.92,0.0,36.3506,2.3801652892562,0.222222222222222,0.0,48.69
-InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,0.0,10.0,10.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,10.0,0.0,0.0,1.0,1.8833,0.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,122.105997085571,2.93877551020408,0.0,46.008,2.28571428571429,0.1,0.0,0.0
-InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,1.0,1.0,1.0,21.0,22.0,0.0,0.0,0.0,8.0,1.0,0.0,1.0,22.0,0.0,1.0,4.0,5.5024,0.0,0.0,9.0,0.0,11.0,0.0,114.0,17.3553719008264,256.218993186951,5.89387755102041,0.0,91.1478,3.34710743801653,0.181818181818182,0.0,20.23
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,3.0,1.5689,0.0,0.0,7.0,0.0,0.0,6.0,54.0,10.0833333333333,156.095995903015,4.88888888888889,0.0,44.0633,2.77777777777778,0.25,0.0,46.53
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,1.0,1.0,1.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,1.0,0.0,-0.3881,0.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,52.0319986343384,3.0,0.0,15.9188,4.0,0.0,0.0,20.23
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,0.0,14.0,15.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,15.0,0.0,0.0,2.0,2.9176,0.0,0.0,8.0,0.0,0.0,12.0,68.0,10.5155555555556,172.141995429993,5.18559556786704,0.0,56.3165,2.75,0.133333333333333,0.0,17.07
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,3.6797,3.0,0.0,5.0,0.0,0.0,6.0,48.0,8.1,327.776995658875,2.93877551020408,0.0,51.2068,1.75,0.0,0.0,20.23
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,1.0,0.0,6.0,6.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.6866,0.0,0.0,3.0,0.0,0.0,6.0,24.0,4.16666666666667,72.0659980773926,2.22222222222222,0.0,26.442,1.33333333333333,0.0,0.0,0.0
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.0,1.0,1.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,1.0,1.0,0.2175,1.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,75.4739980697632,3.0,0.0,17.8058,4.0,0.333333333333333,0.0,20.23
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,13.0,0.0,0.0,4.0,2.3059,0.0,0.0,8.0,0.0,0.0,6.0,58.0,11.0769230769231,164.118995666504,5.671875,0.0,51.052,4.1522491349481,0.307692307692308,0.0,26.3
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,9.0,0.0,0.0,1.0,4.7574,6.0,0.0,5.0,0.0,0.0,0.0,42.0,10.0,260.761993408203,4.0,0.0,49.17,3.11111111111111,0.111111111111111,0.0,0.0
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,8.0,0.0,0.0,2.0,3.3166,0.0,0.0,4.0,0.0,0.0,0.0,42.0,9.0,128.154998779297,2.31952662721893,0.0,47.097,8.0,0.25,0.0,25.3
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,9.0,0.0,0.0,6.0,2.1298,0.0,0.0,8.0,0.0,4.0,0.0,36.0,10.0,128.085996627808,7.11111111111111,0.0,40.775,7.0,0.666666666666667,0.0,26.3
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,1.0,1.0,1.0,7.0,6.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,6.0,0.0,1.0,2.0,1.5574,0.0,0.0,4.0,0.0,2.0,0.0,28.0,7.0,88.0649976730347,2.34375,0.0,31.2058,2.66666666666667,0.333333333333333,0.0,20.23
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,1.0,1.0,8.0,7.0,0.0,0.0,1.0,5.0,1.0,0.0,2.0,7.0,0.0,0.0,4.0,0.3166,0.0,0.0,6.0,0.0,4.0,0.0,28.0,8.0,104.063997268677,5.14285714285714,0.0,29.8355,7.2,0.571428571428571,0.0,40.13
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,1.0,1.0,0.0,15.0,15.0,0.0,0.0,0.0,8.0,5.0,0.0,5.0,15.0,0.0,0.0,4.0,0.842,0.0,0.0,9.0,0.0,0.0,6.0,70.0,13.0666666666667,198.112995147705,5.915,0.0,53.5334,3.2256,0.266666666666667,0.0,78.62
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,5.0,0.0,0.0,1.0,1.2314,0.0,0.0,3.0,0.0,2.0,0.0,22.0,6.0,76.0539979934692,2.22222222222222,0.0,25.519,3.0,0.2,0.0,17.07
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,2.0,0.0,2.0,5.0,0.0,0.0,2.0,0.5694,0.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,80.0419979095459,3.2,0.0,22.307,5.33333333333333,0.4,0.0,26.3
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,1.0,1.0,1.0,7.0,6.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,6.0,0.0,1.0,4.0,1.559,0.0,0.0,6.0,0.0,4.0,0.0,22.0,7.0,88.0649976730347,6.0,0.0,31.2278,6.0,0.666666666666667,0.0,20.23
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,10.0,0.0,0.0,2.0,3.0684,1.0,0.0,6.0,0.0,0.0,6.0,44.0,8.1,143.551996231079,4.0,0.0,46.09,2.28571428571429,0.2,0.0,0.0
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,6.0,1.0,0.0,1.0,12.0,0.0,0.0,2.0,3.0798,0.0,0.0,7.0,0.0,1.0,6.0,58.0,10.0833333333333,148.119996070862,3.80622837370242,0.0,51.4238,2.49307479224377,0.166666666666667,0.0,20.23
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,1.0,0.0,13.0,12.0,0.0,0.0,0.0,10.0,1.0,0.0,1.0,12.0,0.0,0.0,9.0,4.1062,0.0,0.0,11.0,0.0,9.0,0.0,48.0,13.0,160.130995750427,10.0833333333333,0.0,57.908,12.0,0.75,0.0,17.07
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,1.0,1.0,1.0,9.0,8.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,8.0,0.0,1.0,5.0,2.1951,0.0,0.0,6.0,0.0,6.0,0.0,32.0,9.0,112.086997032166,6.125,0.0,40.3918,4.5,0.625,0.0,20.23
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,7.0,4.0,0.0,2.0,13.0,1.0,0.0,3.0,1.9046,0.0,0.0,8.0,0.0,0.0,6.0,60.0,11.0769230769231,174.090995788574,5.0242214532872,0.0,46.6035,3.0,0.230769230769231,0.0,72.12
-InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,1.0,1.0,1.0,12.0,13.0,1.0,0.0,0.0,5.0,1.0,0.0,1.0,13.0,0.0,0.0,1.0,2.0004,0.0,2.0,6.0,0.0,0.0,6.0,60.0,8.59171597633136,148.123996734619,3.80622837370242,0.0,47.5849,1.8595041322314,0.0769230769230769,0.0,17.33
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,2.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,-2.5298,0.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,52.0359992980957,3.0,0.0,19.7782,4.0,0.333333333333333,0.0,55.28
-InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,1.0,1.0,1.0,12.0,13.0,1.0,0.0,0.0,6.0,2.0,0.0,2.0,13.0,0.0,0.0,2.0,0.9952,0.0,1.0,7.0,0.0,0.0,6.0,58.0,8.59171597633136,148.123996734619,4.296875,0.0,45.0881,2.49307479224377,0.153846153846154,0.0,24.39
-InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,1.0,1.0,1.0,17.0,17.0,0.0,1.0,0.0,6.0,5.0,0.0,1.0,17.0,2.0,0.0,4.0,3.7685,0.0,0.0,7.0,0.0,1.0,6.0,82.0,15.0588235294118,228.11899471283,6.25,0.0,64.4568,3.48444444444444,0.235294117647059,0.0,111.87
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,1.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,12.0,0.0,0.0,1.0,2.4267,4.0,0.0,5.0,0.0,0.0,6.0,60.0,10.0833333333333,174.075994491577,3.39506172839506,0.0,35.8144,2.49307479224377,0.0833333333333333,0.0,26.02
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,2.0,0.0,2.0,11.0,0.0,0.0,0.0,2.47308,2.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,367.890995979309,3.6,0.0,58.2558,1.97530864197531,0.0,0.0,44.02
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,0.0,2.52008,1.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,145.547996520996,3.40828402366864,0.0,40.904,1.75,0.0,0.0,23.79
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,1.0,0.0,6.0,6.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,2.5106,1.0,1.0,3.0,0.0,0.0,5.0,26.0,4.16666666666667,160.014999389648,1.63265306122449,0.0,32.019,0.979591836734694,0.0,0.0,28.24
-InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,2.0,1.0,2.0,21.0,22.0,0.0,2.0,0.0,9.0,2.0,0.0,2.0,22.0,0.0,0.0,2.0,6.0373,4.0,0.0,10.0,0.0,0.0,12.0,112.0,17.3553719008264,353.974990844727,6.24567474048443,0.0,88.3816,3.34710743801653,0.0909090909090909,0.0,40.46
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,1.0,1.0,1.0,5.0,4.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,4.0,0.0,1.0,1.0,0.6347,0.0,0.0,3.0,0.0,2.0,0.0,16.0,5.0,64.0429983139038,2.25,0.0,21.9238,4.0,0.25,0.0,20.23
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,11.0,0.0,0.0,2.0,1.8615,0.0,0.0,7.0,0.0,1.0,6.0,50.0,9.09090909090909,138.104996681213,4.13265306122449,0.0,45.4759,2.5,0.181818181818182,0.0,43.09
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,18.0,18.0,0.0,0.0,0.0,8.0,5.0,0.0,5.0,18.0,0.0,0.0,6.0,5.3687,3.0,1.0,9.0,0.0,0.0,6.0,86.0,16.0555555555556,339.502995491028,6.9632,0.0,77.658,4.56599286563615,0.333333333333333,0.0,82.48
-InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,1.0,1.0,1.0,15.0,15.0,0.0,0.0,0.0,8.0,4.0,0.0,4.0,15.0,0.0,1.0,3.0,1.9836,0.0,0.0,9.0,0.0,0.0,6.0,70.0,13.0666666666667,192.132995605469,5.915,0.0,62.1218,3.8109640831758,0.2,0.0,45.06
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.5017,3.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,130.380996704102,2.25,0.0,25.642,4.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,1.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.4185,0.0,0.0,5.0,0.0,3.0,0.0,18.0,6.0,74.0619983673096,5.0,0.0,29.4141,5.33333333333333,0.6,0.0,27.64
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,1.0,0.0,6.0,6.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,1.0816,0.0,1.0,3.0,0.0,0.0,6.0,24.0,4.16666666666667,74.0619983673096,2.22222222222222,0.0,24.237,1.33333333333333,0.0,0.0,12.89
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,9.0,0.0,0.0,7.0,3.2728,0.0,0.0,9.0,0.0,2.0,0.0,34.0,10.0,160.22200012207,9.0,0.0,55.232,9.14285714285714,0.777777777777778,0.0,50.6
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,1.0,1.0,1.0,13.0,13.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,13.0,0.0,1.0,2.0,3.9914,2.0,0.0,8.0,0.0,1.0,6.0,60.0,11.0769230769231,209.010994911194,5.0242214532872,0.0,56.4768,3.32409972299169,0.153846153846154,0.0,32.59
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,2.0,0.0,2.0,11.0,0.0,0.0,0.0,2.57068,2.0,0.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,184.988995552063,3.6,0.0,42.8418,1.97530864197531,0.0,0.0,44.02
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,1.0,1.0,1.0,15.0,15.0,0.0,1.0,0.0,5.0,5.0,0.0,3.0,15.0,1.0,0.0,3.0,2.4072,1.0,0.0,6.0,0.0,0.0,6.0,72.0,13.0666666666667,269.99399471283,5.36507936507936,0.0,56.5683,2.57142857142857,0.2,0.0,92.35
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,6.0,1.0,0.0,1.0,10.0,0.0,0.0,2.0,2.3447,0.0,0.0,7.0,0.0,1.0,6.0,44.0,8.1,124.097996711731,4.0,0.0,42.1018,2.6508875739645,0.2,0.0,20.23
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,5.0,0.0,0.0,2.0,2.0714,3.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,142.391996383667,3.2,0.0,31.081,3.0,0.4,0.0,0.0
-InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,1.0,2.0,16.0,16.0,0.0,0.0,1.0,7.0,4.0,0.0,5.0,16.0,0.0,1.0,4.0,1.6093,0.0,1.0,8.0,0.0,7.0,0.0,78.0,14.0625,208.131995201111,5.55765595463138,0.0,54.7597,2.48828125,0.25,0.0,85.08
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,10.0,0.0,0.0,1.0,2.2916,2.0,0.0,5.0,0.0,0.0,6.0,46.0,8.1,154.526995658875,3.40828402366864,0.0,36.7975,1.75,0.1,0.0,17.07
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,1.0,1.0,0.0,12.0,11.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,11.0,0.0,0.0,9.0,2.7591,0.0,0.0,11.0,0.0,9.0,0.0,42.0,12.0,146.127996444702,11.0,0.0,57.1161,11.1111111111111,0.818181818181818,0.0,27.64
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,2.9934,2.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,142.971996307373,2.52,0.0,36.462,1.8,0.0,0.0,0.0
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,1.0,0.0,13.0,14.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,14.0,0.0,0.0,0.0,2.0119,0.0,0.0,6.0,0.0,0.0,6.0,68.0,9.55102040816327,164.118995666504,3.63,0.0,48.86,1.64609053497942,0.0,0.0,34.14
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,1.0,1.0,1.0,8.0,7.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,7.0,0.0,1.0,5.0,1.9491,0.0,0.0,7.0,0.0,5.0,0.0,26.0,8.0,100.0759973526,7.0,0.0,35.8448,7.2,0.714285714285714,0.0,20.23
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,5.0,3.0,0.0,3.0,11.0,0.0,0.0,0.0,1.27568,0.0,1.0,6.0,0.0,0.0,6.0,52.0,9.09090909090909,140.10099697113,3.6,0.0,40.0908,1.97530864197531,0.0,0.0,56.91
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,7.0,4.0,0.0,4.0,10.0,0.0,0.0,6.0,0.5027,0.0,0.0,8.0,0.0,0.0,0.0,42.0,11.0,148.072996139526,6.69421487603306,0.0,37.883,6.4,0.6,0.0,52.6
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,4.0,1.0,0.0,1.0,11.0,0.0,0.0,0.0,4.0058,4.0,0.0,5.0,0.0,0.0,6.0,54.0,9.09090909090909,229.876994132996,3.1640625,0.0,48.1468,1.6,0.0,0.0,20.23
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,1.0,1.0,0.0,14.0,14.0,0.0,0.0,0.0,10.0,2.0,0.0,2.0,14.0,0.0,0.0,6.0,3.2279,0.0,0.0,11.0,0.0,4.0,6.0,60.0,12.0714285714286,174.13799571991,7.3125,0.0,60.4914,5.48096885813149,0.428571428571429,0.0,35.25
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,0.0,13.0,14.0,0.0,0.0,0.0,7.0,1.0,0.0,1.0,14.0,0.0,0.0,2.0,3.4789,0.0,0.0,8.0,0.0,0.0,12.0,62.0,9.55102040816327,160.130995750427,5.0242214532872,0.0,52.958,3.0,0.142857142857143,0.0,9.23
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,7.0,2.0,0.0,2.0,10.0,0.0,0.0,7.0,2.045,0.0,0.0,8.0,0.0,4.0,0.0,40.0,11.0,138.104996681213,8.1,0.0,47.453,6.4,0.7,0.0,20.31
-InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,2.0,1.0,2.0,16.0,16.0,0.0,0.0,0.0,7.0,5.0,0.0,5.0,16.0,0.0,2.0,4.0,1.7368,0.0,1.0,8.0,0.0,7.0,0.0,78.0,14.0625,208.131995201111,5.55765595463138,0.0,56.702,3.02972651605232,0.25,0.0,82.25
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,2.0,1.0,2.0,9.0,9.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,9.0,0.0,1.0,1.0,1.57,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,114.082997322083,3.2396694214876,0.0,35.8995,2.0,0.111111111111111,0.0,44.08
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,7.0,0.0,0.0,3.0,3.1846,0.0,0.0,5.0,0.0,0.0,0.0,30.0,8.0,136.200000762939,3.9375,0.0,45.454,7.2,0.428571428571429,0.0,50.6
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,1.86668,0.0,0.0,5.0,0.0,0.0,6.0,40.0,7.11111111111111,110.094997406006,3.2396694214876,0.0,35.894,1.70414201183432,0.0,0.0,23.79
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,1.0,1.0,1.0,14.0,14.0,0.0,1.0,0.0,7.0,3.0,0.0,3.0,14.0,0.0,0.0,4.0,2.0509,0.0,0.0,8.0,0.0,0.0,6.0,64.0,12.0714285714286,178.125995635986,5.77777777777778,0.0,57.0553,2.99432892249527,0.285714285714286,0.0,40.54
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.9864,3.0,0.0,2.0,0.0,0.0,0.0,12.0,4.0,118.369997024536,1.33333333333333,0.0,21.347,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,1.0,1.644,0.0,1.0,5.0,0.0,0.0,6.0,34.0,6.125,98.0839977264404,3.11111111111111,0.0,33.615,1.8,0.125,0.0,12.89
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.0,1.0,1.0,6.0,6.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.7181,0.0,1.0,3.0,0.0,0.0,5.0,26.0,4.16666666666667,76.0579986572266,1.63265306122449,0.0,23.3247,0.979591836734694,0.0,0.0,28.68
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,1.0,0.0,20.0,20.0,0.0,0.0,0.0,13.0,4.0,0.0,4.0,20.0,0.0,0.0,10.0,3.6004,0.0,0.0,14.0,0.0,4.0,6.0,88.0,18.05,256.171993255615,10.6875,0.0,76.823,7.02551020408163,0.5,0.0,52.6
-InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,1.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,3.0,1.4455,0.0,0.0,7.0,0.0,0.0,6.0,54.0,10.0833333333333,154.103996276855,4.88888888888889,0.0,46.8109,3.11418685121107,0.25,0.0,52.32
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,1.0,1.0,1.0,9.0,8.0,0.0,0.0,0.0,5.0,3.0,0.0,3.0,8.0,0.0,1.0,4.0,0.0979999999999999,0.0,0.0,6.0,0.0,0.0,0.0,34.0,9.0,120.062996864319,4.83950617283951,0.0,32.8588,4.5,0.5,0.0,46.53
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,9.0,0.0,0.0,7.0,3.2728,0.0,0.0,9.0,0.0,0.0,0.0,34.0,10.0,160.22200012207,9.0,0.0,55.232,9.14285714285714,0.777777777777778,0.0,50.6
-InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,2.0,1.0,1.0,17.0,18.0,0.0,1.0,0.0,9.0,4.0,0.0,4.0,18.0,0.0,0.0,3.0,2.1936,0.0,0.0,10.0,0.0,0.0,12.0,84.0,13.4320987654321,218.146994590759,6.25,0.0,63.9197,3.72889417360285,0.166666666666667,0.0,72.55
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,3.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,1.7006,0.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,100.0759973526,2.52,0.0,32.8438,1.48760330578512,0.0,0.0,20.23
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,11.0,0.0,0.0,4.0,3.4193,0.0,0.0,8.0,0.0,3.0,6.0,46.0,9.09090909090909,132.12099647522,5.625,0.0,49.671,3.78698224852071,0.363636363636364,0.0,0.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,3.0682,4.0,0.0,3.0,0.0,0.0,0.0,22.0,6.0,165.833995819092,2.22222222222222,0.0,30.438,3.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,2.0313,1.0,0.0,5.0,0.0,0.0,6.0,36.0,6.125,165.976997375488,2.52,0.0,38.5544,1.8,0.0,0.0,26.02
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,1.0,1.0,1.0,11.0,11.0,0.0,1.0,0.0,4.0,2.0,0.0,2.0,11.0,0.0,0.0,1.0,2.7297,2.0,0.0,5.0,0.0,0.0,6.0,52.0,9.09090909090909,275.882995605469,3.6,0.0,48.8943,1.97530864197531,0.0909090909090909,0.0,37.3
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.0,1.0,1.0,10.0,9.0,0.0,0.0,0.0,6.0,5.0,0.0,5.0,9.0,0.0,1.0,3.0,1.2432,0.0,0.0,7.0,0.0,0.0,0.0,38.0,10.0,152.13399887085,5.76,0.0,43.6968,5.53086419753086,0.333333333333333,0.0,79.48
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,10.0,0.0,0.0,1.0,2.061,0.0,0.0,6.0,0.0,0.0,6.0,46.0,8.1,122.105997085571,3.40828402366864,0.0,45.506,2.28571428571429,0.1,0.0,3.24
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,2.5938,4.0,0.0,3.0,0.0,0.0,0.0,22.0,6.0,165.833995819092,2.22222222222222,0.0,30.988,3.0,0.2,0.0,0.0
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,1.0,0.0,10.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,9.0,0.0,0.0,7.0,3.699,0.0,0.0,9.0,0.0,4.0,0.0,34.0,10.0,120.109996795654,9.0,0.0,48.096,9.14285714285714,0.777777777777778,0.0,0.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,1.0,1.0,1.0,8.0,8.0,0.0,1.0,0.0,3.0,1.0,0.0,1.0,8.0,0.0,0.0,0.0,2.0456,1.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,123.517996788025,2.52,0.0,33.1168,1.48760330578512,0.0,0.0,20.23
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,12.0,0.0,0.0,2.0,2.5179,3.0,0.0,6.0,0.0,0.0,6.0,58.0,10.0833333333333,169.080994606018,3.80622837370242,0.0,36.8315,2.77777777777778,0.166666666666667,0.0,17.07
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,5.0,5.0,0.0,5.0,13.0,0.0,0.0,2.0,0.2478,0.0,1.0,6.0,0.0,0.0,0.0,62.0,11.0769230769231,188.166997909546,4.48148148148148,0.0,47.5494,2.08333333333333,0.153846153846154,0.0,72.71
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,-2.1413,0.0,0.0,3.0,0.0,0.0,0.0,16.0,5.0,64.0469989776611,2.25,0.0,24.3732,4.0,0.25,0.0,55.28
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,1.0,1.0,1.0,8.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,1.0,2.0,1.6593,0.0,0.0,4.0,0.0,4.0,0.0,32.0,8.0,100.0759973526,3.11111111111111,0.0,35.6828,2.8125,0.285714285714286,0.0,20.23
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,1.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,8.0,0.0,0.0,1.0,0.4285,0.0,0.0,5.0,0.0,0.0,6.0,34.0,6.125,98.0839977264404,3.11111111111111,0.0,35.1681,1.8,0.125,0.0,27.64
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,2.0,1.0,2.0,9.0,9.0,0.0,2.0,0.0,4.0,2.0,0.0,2.0,9.0,0.0,0.0,0.0,1.7512,1.0,0.0,5.0,0.0,0.0,6.0,42.0,7.11111111111111,139.516996383667,2.72222222222222,0.0,34.7816,1.70414201183432,0.0,0.0,40.46
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,5.0,2.0,0.0,2.0,7.0,0.0,0.0,4.0,1.3496,0.0,0.0,6.0,0.0,2.0,0.0,28.0,8.0,104.063997268677,5.14285714285714,0.0,31.541,7.2,0.571428571428571,0.0,26.3
-InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0,1.0,0.0,19.0,20.0,0.0,0.0,0.0,10.0,2.0,0.0,2.0,20.0,0.0,0.0,4.0,4.5889,0.0,0.0,11.0,0.0,0.0,12.0,96.0,15.39,236.184993743896,6.63520408163265,0.0,77.0455,4.5,0.2,0.0,26.3
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,11.0,0.0,0.0,3.0,2.0483,0.0,0.0,7.0,0.0,3.0,0.0,48.0,9.09090909090909,140.096996307373,4.79289940828402,0.0,43.162,3.26530612244898,0.272727272727273,0.0,26.3
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,1.0,0.0,3.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.4215,2.0,0.0,2.0,0.0,0.0,0.0,6.0,3.0,82.9169979095459,2.0,0.0,16.573,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.0,1.0,1.0,10.0,10.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,10.0,0.0,1.0,3.0,1.0065,0.0,1.0,7.0,0.0,0.0,6.0,42.0,8.1,126.093997001648,4.7603305785124,0.0,39.6438,3.11111111111111,0.3,0.0,33.12
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,10.0,0.0,0.0,1.0,2.8059,2.0,0.0,6.0,0.0,0.0,6.0,46.0,8.1,170.981995582581,3.40828402366864,0.0,41.8495,1.99111111111111,0.1,0.0,17.07
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,2.0,1.0,2.0,8.0,7.0,1.0,0.0,0.0,4.0,1.0,0.0,1.0,7.0,0.0,1.0,4.0,-1.0966,0.0,0.0,5.0,0.0,0.0,0.0,28.0,8.0,102.071997642517,5.14285714285714,0.0,36.1315,3.6734693877551,0.571428571428571,0.0,24.67
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,7.0,0.0,0.0,5.0,2.4926,0.0,0.0,7.0,0.0,0.0,0.0,26.0,8.0,136.200000762939,7.0,0.0,45.998,7.2,0.714285714285714,0.0,50.6
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,1.0,0.0,15.0,15.0,0.0,0.0,0.0,6.0,4.0,0.0,4.0,15.0,0.0,0.0,4.0,1.915,0.0,0.0,7.0,0.0,0.0,6.0,70.0,13.0666666666667,196.116994857788,5.915,0.0,56.1025,2.76543209876543,0.266666666666667,0.0,44.76
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,1.0,0.0,7.0,6.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,6.0,0.0,0.0,1.0,1.6215,0.0,0.0,3.0,0.0,3.0,0.0,30.0,7.0,88.0649976730347,1.85185185185185,0.0,30.136,2.66666666666667,0.166666666666667,0.0,17.07
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,1.0,0.0,10.0,10.0,0.0,0.0,0.0,5.0,2.0,0.0,0.0,10.0,1.0,0.0,1.0,2.2571,1.0,0.0,6.0,0.0,0.0,6.0,46.0,8.1,137.068996429443,3.40828402366864,0.0,35.222,2.28571428571429,0.1,0.0,45.82
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,2.5866,0.0,0.0,5.0,0.0,6.0,0.0,18.0,6.0,72.0659980773926,5.0,0.0,29.816,5.33333333333333,0.6,0.0,0.0
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,1.0,0.0,14.0,13.0,0.0,0.0,0.0,11.0,1.0,0.0,1.0,13.0,0.0,0.0,10.0,4.4963,0.0,0.0,12.0,0.0,10.0,0.0,52.0,14.0,172.141995429993,11.0769230769231,0.0,62.525,13.0909090909091,0.769230769230769,0.0,17.07
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,1.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,1.2688,0.0,0.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,86.072998046875,2.34375,0.0,30.8544,1.5,0.0,0.0,26.02
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,1.0,0.0,11.0,12.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,12.0,0.0,0.0,0.0,2.4017,0.0,0.0,4.0,0.0,7.0,0.0,66.0,7.63888888888889,136.108996391296,1.83673469387755,0.0,44.236,0.665972944849116,0.0,0.0,17.07
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,1.0,0.0,15.0,16.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,16.0,0.0,0.0,2.0,3.0751,1.0,1.0,9.0,0.0,0.0,12.0,74.0,11.484375,254.041995048523,5.36507936507936,0.0,61.8115,2.98224852071006,0.125,0.0,29.96
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.0,1.0,1.0,14.0,13.0,0.0,0.0,0.0,7.0,7.0,0.0,7.0,13.0,0.0,1.0,5.0,0.3115,0.0,0.0,8.0,0.0,0.0,0.0,58.0,14.0,206.161997795105,7.3125,0.0,56.7168,5.48096885813149,0.384615384615385,0.0,99.79
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,0.0,1.0,4.4696,4.0,0.0,5.0,0.0,0.0,6.0,52.0,9.09090909090909,225.888994216919,3.6,0.0,50.909,1.97530864197531,0.0909090909090909,0.0,0.0
\ No newline at end of file
+SMILES,GraphShapeCoefficient,HBD1,HydrophobicGroups,KierShape3,HBD2,NumberOfAtoms,HeavyBonds,AromaticOHGroups,NO2Groups,AliphaticOHGroups,HBA1,RotatableBonds,AcidicGroups,BasicGroups,HBA2,NumberOfBonds,ZagrebIndex1,LogP,TopologicalDiameter,HeteroCycles,AromaticBonds,FractionRotatableBonds,MolarRefractivity,SO2Groups,NumberOfHal,MolecularWeight,KierShape1,KierShape2,PolarSurfaceArea
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,5.0,1.0,0.0,2.47933884297521,0.0,13.0,13.0,0,0,0,1.0,2.0,0,0,1.0,13.0,62.0,3.5156,6.0,0.0,6.0,0.153846153846154,59.0324,0,0.0,158.138996124268,11.0769230769231,4.48148148148148,26.02
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,4.0,0.0,0.0,1.38271604938272,0.0,10.0,11.0,0,0,0,0.0,0.0,0,0,0.0,11.0,50.0,2.8398,5.0,0.0,11.0,0.0,43.948,0,0.0,120.109996795654,6.69421487603306,2.93877551020408,0.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,9.0,1.0,0.0,3.27662105889352,1.0,20.0,21.0,0,0,1,1.0,3.0,0,0,1.0,21.0,106.0,5.5995,10.0,0.0,12.0,0.142857142857143,86.1928,0,5.0,361.417990684509,16.3718820861678,6.01171875,20.23
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,7.0,0.0,6.0,8.0,0.0,9.0,8.0,0,0,0,0.0,6.0,0,0,0.0,8.0,30.0,3.7418,8.0,0.0,0.0,0.75,47.17,0,1.0,175.991996765137,9.0,8.0,0.0
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,5.0,1.0,0.0,2.49307479224377,1.0,12.0,12.0,1,1,0,4.0,2.0,0,0,2.0,12.0,56.0,1.6361,6.0,0.0,6.0,0.166666666666667,42.3163,0,0.0,162.079996109009,10.0833333333333,4.296875,83.12
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,7.0,2.0,1.0,2.29072315558802,2.0,17.0,18.0,0,0,2,5.0,2.0,0,0,5.0,18.0,88.0,1.2522,8.0,1.0,6.0,0.111111111111111,58.317,0,0.0,220.142994880676,13.4320987654321,5.32544378698225,82.25
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,5.0,1.0,0.0,2.28571428571429,1.0,10.0,10.0,1,0,0,1.0,2.0,0,0,1.0,10.0,44.0,2.1207,6.0,0.0,6.0,0.2,42.0078,0,0.0,124.097996711731,8.1,4.0,20.23
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,6.0,1.0,0.0,2.77777777777778,1.0,12.0,12.0,1,0,0,3.0,3.0,0,0,3.0,12.0,54.0,1.6034,7.0,0.0,6.0,0.25,44.6633,0,0.0,156.095995903015,10.0833333333333,4.88888888888889,46.53
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,3.0,1.0,3.0,1.5,1.0,7.0,7.0,0,0,1,1.0,0.0,0,0,1.0,7.0,30.0,1.3114,4.0,0.0,0.0,0.0,29.0918,0,0.0,88.0649976730347,5.14285714285714,2.34375,20.23
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,5.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,2.1525,6.0,0.0,6.0,0.111111111111111,36.8395,0,1.0,135.52899646759,7.11111111111111,3.2396694214876,17.07
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,8.0,0.0,0.0,3.59183673469388,0.0,14.0,15.0,0,0,0,2.0,3.0,0,0,2.0,15.0,66.0,4.486,9.0,0.0,12.0,0.2,64.598,0,0.0,208.265998840332,10.5155555555556,5.77777777777778,50.6
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,3.0,0.0,0.0,1.5,0.0,7.0,7.0,0,0,0,1.0,0.0,0,0,1.0,7.0,30.0,1.39,4.0,1.0,6.0,0.0,28.974,0,0.0,86.072998046875,5.14285714285714,2.34375,12.89
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,3.0,0.0,0.0,1.48760330578512,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,1.1645,4.0,1.0,6.0,0.0,34.762,0,1.0,121.525997161865,6.125,2.52,3.88
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,6.0,1.0,0.0,3.11111111111111,1.0,10.0,10.0,0,0,1,2.0,3.0,0,0,2.0,10.0,42.0,1.0577,7.0,0.0,6.0,0.3,39.0228,0,0.0,128.085996627808,8.1,4.7603305785124,29.46
+InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,15.0,0.0,6.0,18.1728395061728,0.0,26.0,25.0,0,0,0,7.0,21.0,0,0,7.0,25.0,104.0,4.5944,16.0,0.0,0.0,0.84,102.6435,0,0.0,359.164992332458,26.0,19.7530864197531,82.26
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,6.0,0.0,0.0,2.49307479224377,0.0,12.0,12.0,0,0,0,3.0,3.0,0,0,3.0,12.0,54.0,1.5163,7.0,0.0,6.0,0.25,44.9335,0,0.0,156.095995903015,10.0833333333333,4.88888888888889,35.53
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.0,0.0,0.0,2.22222222222222,0.0,8.0,7.0,0,0,0,0.0,1.0,0,0,0.0,7.0,38.0,3.7268,3.0,0.0,0.0,0.142857142857143,40.58,0,6.0,236.739994049072,8.0,1.75,0.0
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,3.0,1.0,0.0,1.99111111111111,1.0,10.0,9.0,0,0,1,1.0,2.0,0,0,1.0,9.0,48.0,1.6577,4.0,0.0,0.0,0.222222222222222,27.2488,0,4.0,152.045994758606,10.0,2.56,20.23
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,5.0,1.0,0.0,3.25,1.0,16.0,16.0,1,0,0,1.0,2.0,0,0,1.0,16.0,84.0,4.2956,6.0,0.0,6.0,0.125,70.2438,0,0.0,196.163994789124,14.0625,4.3491124260355,20.23
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,3.0,2.0,0.0,1.48760330578512,2.0,8.0,8.0,2,0,0,2.0,0.0,0,0,2.0,8.0,36.0,1.0978,4.0,0.0,6.0,0.0,29.7716,0,0.0,104.063997268677,6.125,2.52,40.46
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,4.0,2.0,0.0,1.97530864197531,2.0,11.0,11.0,0,0,1,2.0,1.0,0,0,2.0,11.0,52.0,2.8768,5.0,0.0,6.0,0.0909090909090909,45.9195,0,2.0,184.988995552063,9.09090909090909,3.6,44.08
+InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,11.0,2.0,0.0,3.45303210463734,2.0,25.0,28.0,2,0,0,4.0,2.0,0,0,6.0,28.0,138.0,2.9014,12.0,2.0,22.0,0.0714285714285714,91.1036,0,0.0,324.202991485596,18.3673469387755,7.55264723378941,100.88
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,2.0,0.0,0.0,4.0,0.0,4.0,3.0,0,0,0,1.0,0.0,0,0,1.0,3.0,10.0,0.74878,3.0,0.0,0.0,0.0,16.333,0,1.0,73.4819984436035,4.0,3.0,23.79
+InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,5.0,0.0,0.0,2.77777777777778,2.0,12.0,12.0,0,0,0,3.0,2.0,2,0,5.0,12.0,56.0,-2.1914,6.0,1.0,6.0,0.166666666666667,34.271,0,0.0,162.079996109009,10.0833333333333,4.296875,93.15
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,6.0,1.0,0.0,2.26843100189036,1.0,13.0,14.0,1,0,0,1.0,1.0,0,0,1.0,14.0,64.0,3.0592,7.0,0.0,12.0,0.0714285714285714,53.5428,0,0.0,160.130995750427,9.55102040816327,4.48148148148148,20.23
+InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,9.0,1.0,0.0,9.6,1.0,18.0,17.0,0,0,0,4.0,12.0,0,1,4.0,17.0,72.0,0.299300000000001,10.0,0.0,0.0,0.705882352941177,72.8347,0,0.0,234.145994186401,18.0,12.0554016620499,41.36
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,6.0,0.0,0.0,2.5,0.0,11.0,11.0,0,0,0,1.0,2.0,0,0,1.0,11.0,50.0,2.6225,7.0,0.0,6.0,0.181818181818182,45.9185,0,0.0,136.108996391296,9.09090909090909,4.13265306122449,17.07
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,4.0,0.0,5.0,2.8125,0.0,8.0,7.0,0,0,0,1.0,3.0,0,0,1.0,7.0,30.0,1.8675,5.0,0.0,0.0,0.428571428571429,34.683,0,0.0,100.0759973526,8.0,3.9375,17.07
+InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,12.0,1.0,6.0,8.0,1.0,19.0,19.0,0,0,1,3.0,9.0,0,0,3.0,19.0,82.0,5.0338,13.0,0.0,6.0,0.473684210526316,80.7108,0,0.0,238.180994033813,17.0526315789474,10.7479338842975,41.82
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,3.0,0.0,2.0,4.0,0.0,5.0,4.0,0,0,0,0.0,2.0,0,0,0.0,4.0,14.0,2.1814,4.0,0.0,0.0,0.5,28.702,0,1.0,127.947998046875,5.0,4.0,0.0
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,8.0,0.0,4.0,7.90123456790123,0.0,11.0,10.0,0,0,0,2.0,7.0,0,0,2.0,10.0,40.0,2.2959,9.0,0.0,0.0,0.7,45.298,0,0.0,140.096996307373,11.0,8.1,26.3
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,5.0,2.0,2.0,2.77777777777778,0.0,12.0,12.0,0,0,0,0.0,1.0,0,0,0.0,12.0,62.0,0.1977,6.0,0.0,0.0,0.0833333333333333,54.4862,0,0.0,148.123996734619,10.0833333333333,3.04709141274238,55.28
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,9.0,0.0,0.0,3.5,0.0,15.0,16.0,0,0,0,1.0,2.0,0,0,1.0,16.0,74.0,3.7571,10.0,0.0,12.0,0.125,52.874,0,2.0,198.126994132996,11.484375,5.36507936507936,9.23
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,4.0,0.0,3.0,5.33333333333333,0.0,6.0,5.0,0,0,0,1.0,3.0,0,0,1.0,5.0,18.0,1.3755,5.0,0.0,0.0,0.6,25.589,0,0.0,76.0539979934692,6.0,5.0,17.07
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,6.0,1.0,0.0,3.0,0.0,13.0,13.0,0,1,0,4.0,3.0,0,0,2.0,13.0,60.0,2.0989,7.0,0.0,6.0,0.230769230769231,50.8454,0,0.0,172.098996162415,11.0769230769231,5.0242214532872,81.07
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,8.0,0.0,2.0,9.14285714285714,0.0,10.0,9.0,0,0,0,2.0,7.0,0,0,2.0,9.0,34.0,3.2728,9.0,0.0,0.0,0.777777777777778,55.232,0,0.0,160.22200012207,10.0,9.0,50.6
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,2.0,0.0,1.0,4.0,0.0,4.0,3.0,0,0,0,0.0,1.0,0,0,0.0,3.0,10.0,1.7913,3.0,0.0,0.0,0.333333333333333,24.085,0,1.0,115.93699836731,4.0,3.0,0.0
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.0,0.0,6.0,1.33333333333333,0.0,6.0,6.0,0,0,0,0.0,0.0,0,0,0.0,6.0,24.0,2.3406,3.0,0.0,0.0,0.0,27.702,0,0.0,72.0659980773926,4.16666666666667,2.22222222222222,0.0
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,2.0,0.0,1.0,4.0,0.0,4.0,3.0,0,0,0,1.0,0.0,0,0,1.0,3.0,10.0,0.91998,3.0,0.0,0.0,0.0,15.904,0,0.0,50.0399990081787,4.0,3.0,23.79
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,3.0,1.0,0.0,1.48760330578512,1.0,8.0,8.0,1,0,0,2.0,0.0,0,0,2.0,8.0,36.0,1.4406,4.0,1.0,6.0,0.0,30.9118,0,1.0,125.513997077942,6.125,2.52,33.12
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,6.0,0.0,0.0,3.27272727272727,0.0,14.0,14.0,0,0,0,2.0,4.0,0,0,2.0,14.0,64.0,2.477,7.0,0.0,6.0,0.285714285714286,58.4305,0,0.0,174.13799571991,12.0714285714286,5.77777777777778,20.31
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,2.0,0.0,0.0,5.33333333333333,0.0,6.0,5.0,0,0,0,1.0,1.0,0,0,1.0,5.0,24.0,1.4313,3.0,0.0,0.0,0.2,26.762,0,0.0,76.0539979934692,6.0,1.63265306122449,9.23
+InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,9.0,1.0,0.0,3.8109640831758,1.0,15.0,16.0,1,0,0,3.0,2.0,0,0,3.0,16.0,72.0,3.8076,10.0,0.0,12.0,0.125,58.7248,0,0.0,188.144995689392,11.484375,5.915,44.95
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,3.0,0.0,0.0,3.0,0.0,6.0,5.0,0,0,0,0.0,2.0,0,0,0.0,5.0,20.0,2.0202,4.0,0.0,0.0,0.4,30.58,0,2.0,118.949996948242,6.0,3.2,0.0
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,8.0,0.0,0.0,7.3728,0.0,19.0,18.0,0,0,0,8.0,11.0,0,0,8.0,18.0,82.0,2.7724,9.0,0.0,0.0,0.611111111111111,77.791,0,0.0,311.21199798584,19.0,9.8336483931947,138.26
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,3.0,0.0,10.0,0.777777777777778,0.0,10.0,12.0,0,0,0,0.0,0.0,0,0,0.0,12.0,60.0,2.8326,4.0,0.0,0.0,0.0,41.662,0,0.0,120.109996795654,5.625,1.77777777777778,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,8.0,0.0,4.0,9.14285714285714,0.0,10.0,9.0,0,0,0,2.0,5.0,0,0,2.0,9.0,34.0,2.37416,9.0,0.0,0.0,0.555555555555556,38.928,0,0.0,124.101997375488,10.0,9.0,47.58
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,5.0,0.0,0.0,2.21453287197232,0.0,11.0,11.0,0,0,0,1.0,1.0,0,0,1.0,11.0,52.0,3.196,6.0,0.0,6.0,0.0909090909090909,46.4665,0,2.0,182.992995262146,9.09090909090909,3.6,17.07
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,4.0,0.0,3.0,6.0,0.0,7.0,6.0,0,0,0,1.0,3.0,0,0,1.0,6.0,24.0,1.7656,5.0,0.0,0.0,0.5,30.206,0,0.0,88.0649976730347,7.0,4.16666666666667,17.07
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,7.0,1.0,0.0,3.0,1.0,13.0,14.0,0,0,0,1.0,2.0,0,0,0.0,14.0,62.0,3.4302,8.0,0.0,12.0,0.142857142857143,56.1667,0,0.0,158.138996124268,9.55102040816327,5.0242214532872,12.03
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,4.0,1.0,0.0,1.75,1.0,10.0,10.0,1,0,0,1.0,0.0,0,0,1.0,10.0,48.0,2.3174,5.0,0.0,6.0,0.0,42.3178,0,0.0,124.097996711731,8.1,2.93877551020408,20.23
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,8.0,0.0,0.0,7.04,0.0,14.0,13.0,0,0,0,5.0,9.0,0,0,5.0,13.0,56.0,4.4208,9.0,0.0,0.0,0.692307692307692,73.22,0,0.0,255.261001586914,14.0,8.32,110.96
+InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,6.0,1.0,2.0,2.26843100189036,1.0,13.0,14.0,0,0,1,1.0,1.0,0,0,1.0,14.0,64.0,2.7051,7.0,0.0,6.0,0.0714285714285714,53.6578,0,0.0,160.130995750427,9.55102040816327,4.48148148148148,20.23
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,5.0,1.0,0.0,5.53086419753086,1.0,10.0,9.0,0,0,0,0.0,3.0,0,1,0.0,9.0,36.0,-1.2291,6.0,0.0,0.0,0.333333333333333,44.1967,0,0.0,122.105997085571,10.0,7.11111111111111,4.44
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,4.0,2.0,0.0,5.33333333333333,1.0,6.0,5.0,0,0,1,1.0,3.0,0,1,1.0,5.0,18.0,-1.438,5.0,0.0,0.0,0.6,26.5532,0,0.0,78.0499982833862,6.0,5.0,36.84
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,4.0,0.0,0.0,5.33333333333333,0.0,6.0,5.0,0,0,0,0.0,1.0,0,0,0.0,5.0,18.0,2.1386,5.0,0.0,0.0,0.2,29.628,0,0.0,72.0659980773926,6.0,5.0,0.0
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,4.0,0.0,0.0,9.14285714285714,0.0,10.0,9.0,0,0,0,2.0,3.0,0,0,2.0,9.0,46.0,3.9648,5.0,0.0,0.0,0.333333333333333,54.688,0,0.0,160.22200012207,10.0,2.93877551020408,50.6
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,9.0,0.0,0.0,3.72889417360285,0.0,17.0,18.0,0,0,0,2.0,3.0,0,0,2.0,18.0,84.0,4.5982,10.0,0.0,12.0,0.166666666666667,68.3655,0,2.0,259.046993255615,13.4320987654321,6.25,26.3
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,7.0,1.0,2.0,3.26530612244898,0.0,11.0,11.0,0,0,0,1.0,3.0,0,0,1.0,11.0,48.0,2.6114,8.0,0.0,6.0,0.272727272727273,49.4664,0,0.0,134.116996765137,9.09090909090909,4.79289940828402,26.02
+InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,8.0,0.0,0.0,5.68047337278106,0.0,18.0,18.0,0,0,0,4.0,8.0,0,0,4.0,18.0,80.0,1.9715,9.0,0.0,6.0,0.444444444444444,66.902,0,0.0,232.149993896484,16.0555555555556,8.99173553719008,52.6
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,14.0,0.0,6.0,13.2871972318339,0.0,18.0,17.0,0,0,0,4.0,13.0,0,0,4.0,17.0,70.0,3.2334,15.0,0.0,0.0,0.764705882352941,70.202,0,0.0,232.149993896484,18.0,13.4320987654321,52.6
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,5.0,0.0,0.0,8.0,0.0,9.0,8.0,0,0,0,1.0,3.0,0,0,1.0,8.0,34.0,2.3218,6.0,0.0,0.0,0.375,39.346,0,0.0,112.086997032166,9.0,4.83950617283951,17.07
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,6.0,0.0,5.0,7.2,0.0,8.0,7.0,0,0,0,0.0,5.0,0,0,0.0,7.0,26.0,3.3517,7.0,0.0,0.0,0.714285714285714,42.553,0,1.0,163.980997085571,8.0,7.0,0.0
+InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,12.0,1.0,7.0,7.05817174515235,1.0,16.0,16.0,1,0,0,1.0,8.0,0,0,1.0,16.0,68.0,4.6853,13.0,0.0,6.0,0.5,69.8038,0,0.0,196.163994789124,14.0625,9.07407407407407,20.23
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,5.0,2.0,0.0,2.84444444444444,2.0,11.0,11.0,1,0,1,3.0,1.0,0,0,3.0,11.0,50.0,2.0001,6.0,0.0,6.0,0.0909090909090909,43.5046,0,0.0,142.09299659729,9.09090909090909,4.13265306122449,52.82
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,3.0,0.0,3.0,5.33333333333333,0.0,6.0,5.0,0,0,0,1.0,2.0,0,0,1.0,5.0,20.0,1.2314,4.0,0.0,0.0,0.4,25.519,0,0.0,76.0539979934692,6.0,3.2,17.07
+InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,12.0,0.0,1.0,4.48753462603878,0.0,21.0,23.0,0,0,0,4.0,4.0,0,0,4.0,23.0,106.0,2.9351,13.0,2.0,6.0,0.173913043478261,78.9502,0,0.0,266.190993309021,15.8790170132325,8.02222222222222,38.77
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,6.0,1.0,0.0,2.47933884297521,1.0,13.0,13.0,1,0,0,4.0,3.0,0,0,4.0,13.0,60.0,1.2219,7.0,0.0,6.0,0.230769230769231,46.5983,0,0.0,172.094995498657,11.0769230769231,5.0242214532872,55.76
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,4.0,1.0,0.0,1.99111111111111,1.0,10.0,10.0,1,1,0,4.0,1.0,0,0,2.0,10.0,46.0,1.2186,5.0,1.0,6.0,0.1,34.7238,0,0.0,136.065997123718,8.1,3.40828402366864,78.94
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,8.0,1.0,0.0,3.8109640831758,0.0,15.0,16.0,0,0,0,2.0,3.0,0,0,2.0,16.0,72.0,2.8478,9.0,0.0,12.0,0.1875,61.6284,0,0.0,186.148995399475,11.484375,5.915,35.25
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,11.0,1.0,8.0,12.0,0.0,13.0,12.0,0,0,0,0.0,10.0,0,1,0.0,12.0,46.0,2.7104,12.0,0.0,0.0,0.833333333333333,62.0774,0,0.0,158.138996124268,13.0,12.0,16.61
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,7.0,1.0,0.0,6.25,1.0,12.0,11.0,0,0,1,5.0,4.0,0,0,5.0,11.0,50.0,1.6742,8.0,0.0,0.0,0.363636363636364,53.1588,0,0.0,176.15599822998,12.0,5.61224489795918,79.48
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,6.0,0.0,5.0,8.0,0.0,9.0,8.0,0,0,0,1.0,5.0,0,0,1.0,8.0,32.0,2.5458,7.0,0.0,0.0,0.625,39.44,0,0.0,112.086997032166,9.0,6.125,17.07
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.0,0.0,0.0,0.64,0.0,5.0,5.0,0,0,0,1.0,0.0,0,0,1.0,5.0,20.0,0.7968,2.0,1.0,0.0,0.0,20.053,0,0.0,64.0429983139038,3.2,1.44,9.23
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,10.0,0.0,2.0,11.1111111111111,0.0,12.0,11.0,0,0,0,2.0,9.0,0,0,2.0,11.0,42.0,4.053,11.0,0.0,0.0,0.818181818181818,64.466,0,0.0,184.243999481201,12.0,11.0,50.6
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,6.0,0.0,2.0,7.2,0.0,8.0,7.0,0,0,0,2.0,3.0,0,0,2.0,7.0,26.0,1.59396,7.0,0.0,0.0,0.428571428571429,29.694,0,0.0,100.079998016357,8.0,7.0,47.58
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,3.0,1.0,0.0,1.25,1.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,38.0,2.6972,4.0,1.0,5.0,0.0,41.6877,0,3.0,303.758996963501,6.125,2.08264462809917,28.68
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,9.0,2.0,0.0,3.5,2.0,15.0,16.0,2,0,0,3.0,2.0,0,0,3.0,16.0,74.0,2.8901,10.0,0.0,12.0,0.125,56.2876,0,0.0,192.128994941711,11.484375,5.36507936507936,49.69
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,4.0,1.0,0.0,1.70414201183432,1.0,9.0,9.0,1,0,0,2.0,1.0,0,0,2.0,9.0,40.0,1.2047,5.0,0.0,6.0,0.111111111111111,33.4943,0,0.0,116.074996948242,7.11111111111111,3.2396694214876,37.3
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,4.0,1.0,0.0,1.99111111111111,1.0,10.0,10.0,1,0,0,2.0,1.0,0,0,2.0,10.0,46.0,1.9672,5.0,0.0,6.0,0.1,41.1943,0,1.0,195.978996276855,8.1,3.40828402366864,37.3
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,5.0,1.0,4.0,5.53086419753086,1.0,10.0,9.0,0,0,1,1.0,3.0,0,0,1.0,9.0,42.0,1.8068,6.0,0.0,0.0,0.333333333333333,43.5288,0,0.0,124.097996711731,10.0,4.0,20.23
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,4.0,1.0,0.0,1.8,1.0,8.0,8.0,1,0,0,1.0,0.0,0,0,1.0,8.0,36.0,1.7006,5.0,0.0,6.0,0.0,32.8438,0,0.0,100.0759973526,6.125,2.52,20.23
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,4.0,0.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.8075,5.0,0.0,6.0,0.111111111111111,36.5665,0,0.0,112.086997032166,7.11111111111111,3.2396694214876,17.07
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,6.0,0.0,0.0,2.5,0.0,11.0,11.0,0,0,0,2.0,2.0,0,0,2.0,11.0,50.0,2.1266,7.0,0.0,6.0,0.181818181818182,42.7915,0,1.0,163.538995742798,9.09090909090909,4.13265306122449,26.3
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,6.0,0.0,0.0,3.515625,0.0,12.0,12.0,0,0,0,3.0,4.0,0,0,3.0,12.0,54.0,1.2847,7.0,1.0,0.0,0.333333333333333,44.747,0,0.0,156.095995903015,10.0833333333333,4.88888888888889,35.53
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,5.0,1.0,0.0,2.99432892249527,1.0,14.0,14.0,1,1,0,3.0,2.0,0,0,1.0,14.0,70.0,2.8424,6.0,0.0,6.0,0.142857142857143,41.9308,0,3.0,203.074994087219,12.0714285714286,4.24489795918367,66.05
+InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,4.0,0.0,0.0,1.99111111111111,2.0,10.0,10.0,0,0,0,1.0,1.0,2,0,3.0,10.0,46.0,0.1939,5.0,0.0,6.0,0.1,31.5915,0,0.0,132.073996543884,8.1,3.40828402366864,63.19
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,3.0,1.0,0.0,3.0,1.0,6.0,5.0,0,0,1,1.0,2.0,0,0,1.0,5.0,20.0,1.1371,4.0,0.0,0.0,0.4,33.5948,0,2.0,211.839997291565,6.0,3.2,20.23
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.0,0.0,0.0,2.66666666666667,0.0,7.0,6.0,0,0,0,0.0,1.0,0,0,0.0,6.0,30.0,3.1603,3.0,0.0,0.0,0.166666666666667,35.784,0,5.0,201.286994934082,7.0,1.85185185185185,0.0
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,5.0,1.0,0.0,2.0,1.0,9.0,9.0,1,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.9546,6.0,0.0,6.0,0.111111111111111,37.4848,0,0.0,112.086997032166,7.11111111111111,3.2396694214876,20.23
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,4.0,1.0,0.0,1.45124716553288,1.0,11.0,12.0,1,0,0,1.0,0.0,0,0,1.0,12.0,56.0,2.5454,5.0,0.0,11.0,0.0,45.6128,0,0.0,136.108996391296,7.63888888888889,3.1640625,20.23
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,3.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,1.0,1.0,0,0,1.0,4.0,14.0,1.08608,4.0,0.0,0.0,0.25,20.427,0,0.0,62.0509986877441,5.0,4.0,23.79
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,5.0,0.0,0.0,2.77777777777778,0.0,12.0,12.0,0,0,0,1.0,1.0,0,0,1.0,12.0,58.0,2.57708,6.0,0.0,6.0,0.0833333333333333,36.159,0,3.0,167.088994979858,10.0833333333333,3.80622837370242,23.79
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,5.0,0.0,0.0,2.72108843537415,0.0,13.0,13.0,0,2,0,4.0,2.0,0,0,0.0,13.0,62.0,2.8578,6.0,0.0,6.0,0.153846153846154,48.823,0,0.0,176.086996078491,11.0769230769231,4.48148148148148,91.64
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,4.0,2.0,0.0,2.28571428571429,2.0,10.0,10.0,0,0,1,2.0,1.0,0,0,2.0,10.0,46.0,2.3325,5.0,0.0,6.0,0.1,43.5995,0,1.0,193.986996650696,8.1,3.40828402366864,44.08
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,6.0,0.0,0.0,2.99432892249527,0.0,14.0,14.0,0,1,0,4.0,3.0,0,0,2.0,14.0,66.0,2.558,7.0,0.0,6.0,0.214285714285714,51.6135,0,1.0,209.543994903564,12.0714285714286,5.18559556786704,72.12
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,10.0,4.0,0.0,4.88888888888889,2.0,14.0,14.0,0,0,0,0.0,6.0,0,2,0.0,14.0,60.0,-1.8278,11.0,1.0,0.0,0.428571428571429,59.378,0,0.0,176.137996673584,12.0714285714286,7.3125,64.16
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,10.0,0.0,2.0,9.37278106508876,0.0,14.0,13.0,0,0,0,4.0,9.0,0,0,4.0,13.0,54.0,1.673,11.0,0.0,0.0,0.692307692307692,51.734,0,0.0,184.105995178223,14.0,9.55102040816327,52.6
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,4.0,1.0,0.0,1.70414201183432,1.0,9.0,9.0,1,0,0,1.0,0.0,0,0,1.0,9.0,42.0,2.699,5.0,0.0,6.0,0.0,38.1268,0,2.0,158.970995903015,7.11111111111111,2.72222222222222,20.23
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,3.0,1.0,4.0,0.622837370242215,1.0,8.0,9.0,0,0,1,1.0,0.0,0,0,1.0,9.0,44.0,1.1673,4.0,0.0,0.0,0.0,31.4548,0,0.0,100.0759973526,4.83950617283951,1.49112426035503,20.23
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,4.0,2.0,0.0,3.70247933884298,2.0,10.0,9.0,0,0,1,1.0,4.0,0,1,1.0,9.0,40.0,-0.3196,5.0,0.0,0.0,0.444444444444444,45.3215,0,0.0,126.093997001648,10.0,4.7603305785124,24.67
+InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,9.0,0.0,0.0,3.32179930795848,0.0,18.0,20.0,0,0,0,1.0,2.0,0,0,1.0,20.0,92.0,4.4156,10.0,1.0,18.0,0.1,75.109,0,0.0,218.193994522095,13.005,6.43786982248521,12.89
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,8.0,0.0,0.0,7.04,0.0,14.0,13.0,0,0,0,5.0,9.0,0,0,5.0,13.0,56.0,3.6538,9.0,0.0,0.0,0.692307692307692,66.3155,0,0.0,239.192999839783,14.0,8.32,95.94
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,2.0,1.0,2.0,3.0,0.0,6.0,5.0,0,0,0,0.0,1.0,0,0,0.0,5.0,22.0,0.2728,3.0,0.0,0.0,0.2,29.3221,0,0.0,74.0619983673096,6.0,2.22222222222222,27.64
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,12.0,0.0,4.0,6.54934601664685,0.0,20.0,20.0,0,0,0,4.0,10.0,0,0,4.0,20.0,88.0,3.6004,13.0,0.0,6.0,0.5,76.823,0,0.0,256.171993255615,18.05,10.6875,52.6
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,4.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,0.0,1.0,0,0,0.0,9.0,40.0,2.81,5.0,0.0,6.0,0.111111111111111,40.531,0,0.0,108.098997116089,7.11111111111111,3.2396694214876,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,4.0,1.0,0.0,1.5625,1.0,12.0,12.0,1,0,0,1.0,0.0,0,0,1.0,12.0,60.0,4.6592,5.0,0.0,6.0,0.0,53.1568,0,5.0,265.329993247986,10.0833333333333,3.39506172839506,20.23
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,4.0,1.0,0.0,6.0,1.0,7.0,6.0,0,0,0,0.0,3.0,0,1,0.0,6.0,24.0,-0.2402,5.0,0.0,0.0,0.5,35.1487,0,1.0,109.5149974823,7.0,4.16666666666667,4.44
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,8.0,0.0,0.0,3.72889417360285,0.0,17.0,17.0,0,1,0,6.0,5.0,0,0,4.0,17.0,80.0,1.6912,9.0,0.0,6.0,0.294117647058824,57.943,0,0.0,230.110994338989,15.0588235294118,6.80529300567108,98.42
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,3.0,1.0,0.0,1.48760330578512,1.0,8.0,8.0,1,0,0,2.0,0.0,0,0,2.0,8.0,36.0,1.5497,4.0,1.0,6.0,0.0,33.6018,0,1.0,169.964997291565,6.125,2.52,33.12
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,3.0,0.0,2.0,4.0,0.0,5.0,4.0,0,0,0,1.0,2.0,0,0,1.0,4.0,14.0,0.9854,4.0,0.0,0.0,0.5,20.972,0,0.0,64.0429983139038,5.0,4.0,17.07
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,5.0,1.0,0.0,1.45124716553288,1.0,11.0,12.0,0,0,0,2.0,0.0,0,0,3.0,12.0,58.0,3.2384,6.0,1.0,10.0,0.0,51.882,0,1.0,197.670999526978,7.63888888888889,2.80276816608997,79.93
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,4.0,1.0,0.0,1.6,0.0,11.0,11.0,0,0,0,1.0,0.0,0,0,1.0,11.0,54.0,3.8824,5.0,0.0,6.0,0.0,50.8944,0,4.0,227.884994506836,9.09090909090909,3.1640625,26.02
+InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,6.0,0.0,0.0,2.56,1.0,17.0,18.0,0,2,0,4.0,2.0,1,0,1.0,18.0,88.0,3.8464,7.0,0.0,11.0,0.111111111111111,61.7245,0,0.0,228.11899471283,13.4320987654321,5.32544378698225,114.7
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,3.0,1.0,6.0,0.877914951989026,0.0,11.0,13.0,0,0,0,0.0,0.0,0,0,0.0,13.0,68.0,1.1971,4.0,0.0,0.0,0.0,45.9251,0,0.0,134.116996765137,6.50887573964497,1.83673469387755,27.64
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,9.0,0.0,10.0,2.60631001371742,1.0,22.0,24.0,0,0,0,1.0,2.0,1,0,2.0,24.0,124.0,3.8715,10.0,0.0,0.0,0.0833333333333333,87.5935,0,0.0,272.217992782593,16.84375,5.81717451523546,40.13
+InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,7.0,1.0,0.0,2.65140478668054,1.0,16.0,17.0,0,0,1,1.0,2.0,0,0,1.0,17.0,80.0,2.5557,8.0,0.0,12.0,0.117647058823529,64.7158,0,0.0,196.163994789124,12.4567474048443,5.55765595463138,20.23
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,3.0,1.0,0.0,1.8,1.0,8.0,8.0,1,0,0,2.0,0.0,0,0,2.0,8.0,36.0,1.4406,4.0,1.0,6.0,0.0,30.9118,0,1.0,125.513997077942,6.125,2.52,33.12
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,8.0,0.0,0.0,5.47919143876338,0.0,19.0,19.0,0,0,0,6.0,7.0,0,0,6.0,19.0,90.0,4.2353,9.0,1.0,6.0,0.368421052631579,79.249,0,0.0,283.183997154236,17.0526315789474,7.69526627218935,95.37
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,4.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,2.3034,5.0,0.0,6.0,0.0,35.916,0,0.0,96.0879974365234,6.125,2.52,0.0
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,4.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,2.0,1.0,0,0,2.0,8.0,34.0,0.8941,5.0,1.0,6.0,0.125,29.6245,0,0.0,102.071997642517,6.125,3.11111111111111,29.96
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,6.0,1.0,5.0,8.0,0.0,9.0,8.0,0,0,0,0.0,5.0,0,0,0.0,8.0,32.0,1.5872,7.0,0.0,0.0,0.625,43.2431,0,0.0,110.094997406006,9.0,6.125,27.64
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,9.0,0.0,9.0,2.60631001371742,1.0,22.0,24.0,0,0,0,1.0,1.0,1,0,2.0,24.0,124.0,4.0156,10.0,0.0,0.0,0.0416666666666667,87.6635,0,0.0,272.217992782593,16.84375,5.81717451523546,40.13
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,8.0,0.0,5.0,4.0,0.0,12.0,12.0,0,0,0,2.0,5.0,0,0,2.0,12.0,52.0,2.6624,9.0,1.0,0.0,0.416666666666667,47.873,0,0.0,152.107995986938,10.0833333333333,5.61224489795918,26.3
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,6.0,0.0,0.0,2.77777777777778,0.0,12.0,12.0,0,0,0,0.0,2.0,0,0,0.0,12.0,58.0,3.6271,7.0,0.0,6.0,0.166666666666667,55.233,0,0.0,144.131996154785,10.0833333333333,3.80622837370242,0.0
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,7.0,0.0,0.0,3.0,0.0,13.0,13.0,0,0,0,2.0,4.0,0,0,2.0,13.0,58.0,2.3453,8.0,0.0,6.0,0.307692307692308,55.3905,0,0.0,162.126996040344,11.0769230769231,5.671875,20.31
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,5.0,1.0,0.0,1.97530864197531,1.0,11.0,11.0,1,0,0,2.0,0.0,0,0,2.0,11.0,52.0,2.78888,6.0,0.0,6.0,0.0,48.2218,0,2.0,273.890995979309,9.09090909090909,3.6,44.02
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,4.0,1.0,0.0,2.0,1.0,9.0,9.0,1,0,0,2.0,1.0,0,0,2.0,9.0,40.0,1.4008,5.0,0.0,6.0,0.111111111111111,34.6588,0,0.0,116.074996948242,7.11111111111111,3.2396694214876,29.46
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,7.0,0.0,0.0,2.39714625445898,0.0,15.0,16.0,0,0,0,3.0,2.0,0,0,4.0,16.0,78.0,2.5093,8.0,1.0,11.0,0.125,56.034,2,0.0,212.188997268677,11.484375,4.47258979206049,60.34
+InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,7.0,0.0,0.0,3.12244897959184,0.0,20.0,22.0,0,0,0,1.0,3.0,0,0,1.0,22.0,104.0,3.326,8.0,0.0,18.0,0.136363636363636,85.8345,0,0.0,263.170994758606,14.9173553719008,6.84,26.88
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,3.0,2.0,0.0,2.0,2.0,9.0,9.0,0,0,0,2.0,0.0,0,0,2.0,9.0,42.0,0.851,4.0,1.0,6.0,0.0,34.1894,0,1.0,137.528997421265,7.11111111111111,2.72222222222222,52.53
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,6.0,2.0,0.0,3.7037037037037,2.0,13.0,13.0,0,0,2,3.0,5.0,0,0,3.0,13.0,56.0,0.4776,7.0,0.0,6.0,0.384615384615385,52.8266,0,0.0,166.114995956421,11.0769230769231,6.45333333333333,43.7
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,4.0,1.0,3.0,1.70414201183432,1.0,9.0,9.0,0,0,1,1.0,0.0,0,0,1.0,9.0,42.0,1.3148,5.0,0.0,0.0,0.0,36.8678,0,0.0,112.086997032166,7.11111111111111,2.72222222222222,20.23
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,7.0,2.0,0.0,3.0,1.0,13.0,14.0,0,0,0,0.0,2.0,0,2,0.0,14.0,62.0,1.7869,8.0,1.0,6.0,0.142857142857143,51.7405,0,0.0,160.134996414185,9.55102040816327,5.0242214532872,21.05
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,5.0,1.0,0.0,2.47933884297521,1.0,13.0,13.0,1,2,0,5.0,2.0,0,0,1.0,13.0,62.0,2.255,6.0,0.0,6.0,0.153846153846154,45.7508,0,0.0,180.074995994568,11.0769230769231,4.48148148148148,111.87
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,4.0,1.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,1.0,0.0,0,0,1.0,9.0,42.0,2.2306,5.0,0.0,6.0,0.0,40.6014,0,1.0,133.536996841431,7.11111111111111,2.72222222222222,26.02
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,2.0,0.0,0.0,4.0,0.0,4.0,3.0,0,0,0,1.0,1.0,0,0,1.0,3.0,10.0,0.3713,3.0,0.0,0.0,0.333333333333333,16.261,0,0.0,52.0319986343384,4.0,3.0,17.07
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,5.0,1.0,0.0,2.28571428571429,1.0,10.0,10.0,1,1,0,3.0,1.0,0,0,1.0,10.0,46.0,1.8236,6.0,0.0,6.0,0.1,36.9288,0,0.0,134.069996833801,8.1,3.40828402366864,66.05
+InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,8.0,0.0,0.0,2.56,0.0,17.0,19.0,0,0,0,1.0,1.0,0,0,2.0,19.0,90.0,3.46,9.0,1.0,17.0,0.0526315789473684,67.92,0,0.0,212.162994384766,12.0554016620499,5.32544378698225,30.21
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,3.0,0.0,2.0,1.11111111111111,0.0,11.0,12.0,0,0,0,1.0,0.0,0,0,1.0,12.0,64.0,2.7441,4.0,1.0,0.0,0.0,45.527,0,0.0,136.108996391296,7.63888888888889,2.025,9.23
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,4.0,1.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,36.0,1.9222,5.0,0.0,6.0,0.0,35.8644,0,1.0,121.525997161865,6.125,2.52,26.02
+InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,5.0,1.0,0.0,3.11111111111111,0.0,10.0,10.0,0,0,0,0.0,2.0,0,0,0.0,10.0,44.0,0.8595,6.0,0.0,6.0,0.2,44.6301,0,0.0,122.105997085571,8.1,4.0,27.64
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,5.0,1.0,3.0,5.0,1.0,8.0,7.0,0,0,1,1.0,3.0,0,0,1.0,7.0,28.0,1.1707,6.0,0.0,0.0,0.428571428571429,34.3648,0,0.0,100.0759973526,8.0,5.14285714285714,20.23
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,3.0,0.0,0.0,1.5,0.0,7.0,7.0,0,0,0,1.0,0.0,0,0,1.0,7.0,30.0,1.39,4.0,1.0,6.0,0.0,28.974,0,0.0,86.072998046875,5.14285714285714,2.34375,12.89
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,4.0,1.0,0.0,3.84,1.0,7.0,6.0,0,0,1,1.0,3.0,0,0,1.0,6.0,24.0,1.1094,5.0,0.0,0.0,0.5,31.0178,0,0.0,88.0649976730347,7.0,4.16666666666667,20.23
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,5.0,1.0,7.0,2.21453287197232,1.0,11.0,11.0,0,0,1,1.0,1.0,0,0,1.0,11.0,52.0,2.4395,6.0,0.0,0.0,0.0909090909090909,47.3498,0,0.0,136.108996391296,9.09090909090909,3.6,20.23
+InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,8.0,2.0,0.0,3.49519890260631,2.0,16.0,17.0,1,0,1,3.0,2.0,0,0,3.0,17.0,78.0,3.0285,9.0,0.0,12.0,0.117647058823529,63.3746,0,0.0,202.147994995117,12.4567474048443,6.07438016528926,52.82
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,7.0,0.0,0.0,2.75,0.0,14.0,15.0,0,0,0,2.0,2.0,0,0,2.0,15.0,68.0,2.3126,8.0,1.0,12.0,0.133333333333333,54.1115,0,0.0,174.13799571991,10.5155555555556,5.18559556786704,29.96
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,4.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,1,0,2.0,1.0,0,0,0.0,10.0,46.0,2.4264,5.0,0.0,6.0,0.1,40.001,0,0.0,130.081996917725,8.1,3.40828402366864,45.82
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,1.0,1.0,0.0,0.64,1.0,5.0,5.0,0,0,0,0.0,0.0,0,0,0.0,5.0,20.0,1.0147,2.0,1.0,5.0,0.0,20.7927,0,0.0,62.0509986877441,3.2,1.44,15.79
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,4.0,1.0,0.0,1.99111111111111,0.0,10.0,10.0,0,0,0,2.0,0.0,0,0,2.0,10.0,46.0,1.79388,5.0,0.0,6.0,0.0,40.5794,0,1.0,147.543996810913,8.1,3.40828402366864,49.81
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,3.0,0.0,0.0,7.2,0.0,8.0,7.0,0,0,0,2.0,2.0,0,0,2.0,7.0,34.0,1.348,4.0,0.0,0.0,0.285714285714286,31.519,0,0.0,104.063997268677,8.0,2.52,26.3
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,5.0,0.0,0.0,1.33333333333333,0.0,13.0,15.0,0,0,0,0.0,0.0,0,0,1.0,15.0,72.0,3.586,6.0,1.0,15.0,0.0,53.72,0,0.0,160.130995750427,8.32,3.29251700680272,13.14
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,6.0,0.0,4.0,3.27272727272727,0.0,14.0,14.0,0,0,0,1.0,2.0,0,0,1.0,14.0,68.0,3.6582,7.0,0.0,0.0,0.142857142857143,60.153,0,0.0,172.141995429993,12.0714285714286,4.68,17.07
+InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,9.0,0.0,0.0,5.78566732412886,0.0,23.0,25.0,0,0,0,4.0,6.0,0,0,4.0,25.0,116.0,5.3315,10.0,0.0,18.0,0.24,88.8165,0,0.0,311.167993545532,17.8112,8.90909090909091,54.57
+InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,6.0,1.0,0.0,3.0,0.0,13.0,13.0,0,0,0,2.0,2.0,0,0,2.0,13.0,64.0,2.083,7.0,0.0,6.0,0.153846153846154,53.6599,0,0.0,162.126996040344,11.0769230769231,4.02216066481994,43.09
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,9.0,1.0,8.0,10.0,1.0,11.0,10.0,0,0,1,1.0,8.0,0,0,1.0,10.0,38.0,3.1194,10.0,0.0,0.0,0.8,49.6958,0,0.0,136.108996391296,11.0,10.0,20.23
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,5.0,0.0,0.0,1.97530864197531,0.0,11.0,11.0,0,0,0,2.0,2.0,0,0,2.0,11.0,50.0,2.0122,6.0,0.0,6.0,0.181818181818182,44.283,0,0.0,140.096996307373,9.09090909090909,4.13265306122449,18.46
+InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,11.0,0.0,4.0,5.44444444444444,0.0,17.0,17.0,0,0,0,3.0,8.0,0,0,3.0,17.0,74.0,3.4668,12.0,0.0,6.0,0.470588235294118,68.0185,0,0.0,216.150994300842,15.0588235294118,9.0,35.53
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,2.0,1.0,0.0,5.33333333333333,1.0,6.0,5.0,0,0,1,1.0,1.0,0,0,1.0,5.0,24.0,1.3489,3.0,0.0,0.0,0.2,27.3758,0,3.0,146.379996299744,6.0,1.63265306122449,20.23
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,1.0,1.0,0.0,0.0,1.0,3.0,2.0,0,0,0,2.0,0.0,1,0,2.0,2.0,6.0,-0.1183,2.0,0.0,0.0,0.0,9.9744,0,0.0,42.0209999084473,3.0,2.0,38.38
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,5.0,1.0,0.0,2.75,1.0,14.0,14.0,1,2,0,5.0,2.0,0,0,1.0,14.0,68.0,2.5634,6.0,0.0,6.0,0.142857142857143,50.4878,0,0.0,192.085995674133,12.0714285714286,4.68,111.87
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,4.0,1.0,3.0,1.8,1.0,8.0,8.0,0,0,0,2.0,0.0,0,0,2.0,8.0,34.0,1.7807,5.0,0.0,0.0,0.0,32.3065,0,0.0,102.071997642517,6.125,3.11111111111111,32.59
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,7.0,1.0,6.0,8.0,0.0,9.0,8.0,0,0,0,0.0,6.0,0,0,0.0,8.0,30.0,1.5888,8.0,0.0,0.0,0.75,43.2651,0,0.0,110.094997406006,9.0,8.0,27.64
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,3.0,0.0,0.0,1.5,0.0,7.0,7.0,0,0,0,0.0,0.0,0,0,0.0,7.0,30.0,1.995,4.0,0.0,6.0,0.0,31.179,0,0.0,84.076997756958,5.14285714285714,2.34375,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,5.0,2.0,0.0,3.26530612244898,2.0,11.0,11.0,1,0,1,3.0,1.0,0,0,3.0,11.0,50.0,2.0001,6.0,0.0,6.0,0.0909090909090909,43.5046,0,0.0,142.09299659729,9.09090909090909,4.13265306122449,52.82
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,2.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,1.0,0,0,0.0,4.0,16.0,2.0289,3.0,0.0,0.0,0.25,26.214,0,3.0,130.380996704102,5.0,2.25,0.0
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,6.0,1.0,0.0,3.11111111111111,0.0,10.0,10.0,0,0,0,0.0,3.0,0,1,0.0,10.0,42.0,0.7699,7.0,0.0,6.0,0.3,44.7464,0,0.0,122.105997085571,8.1,4.7603305785124,16.61
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,9.0,0.0,6.0,10.0,0.0,11.0,10.0,0,0,0,1.0,8.0,0,0,1.0,10.0,38.0,3.3834,10.0,0.0,0.0,0.8,49.869,0,0.0,136.108996391296,11.0,10.0,9.23
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,3.0,1.0,0.0,4.0,1.0,5.0,4.0,0,0,1,1.0,0.0,0,0,1.0,4.0,14.0,0.00200000000000006,4.0,0.0,0.0,0.0,20.5358,0,0.0,64.0429983139038,5.0,4.0,20.23
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,7.0,1.0,0.0,2.76543209876543,1.0,15.0,16.0,0,0,1,3.0,2.0,0,0,3.0,16.0,74.0,2.7624,8.0,0.0,11.0,0.125,60.5638,0,0.0,190.136995315552,11.484375,5.36507936507936,41.82
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,9.0,0.0,8.0,11.1111111111111,0.0,12.0,11.0,0,0,0,1.0,8.0,0,0,1.0,11.0,44.0,3.7161,10.0,0.0,0.0,0.727272727272727,53.291,0,0.0,148.119996070862,12.0,9.09090909090909,17.07
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,3.0,0.0,0.0,1.5,0.0,7.0,7.0,0,0,0,0.0,0.0,0,0,0.0,7.0,30.0,2.34,4.0,0.0,6.0,0.0,31.452,0,1.0,107.518997192383,5.14285714285714,2.34375,0.0
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,2.0,1.0,0.0,4.0,1.0,5.0,4.0,0,0,1,1.0,0.0,0,0,1.0,4.0,16.0,0.0003999999999999,3.0,0.0,0.0,0.0,20.5138,0,0.0,64.0429983139038,5.0,2.25,20.23
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,4.0,1.0,0.0,1.8,1.0,8.0,8.0,1,0,0,1.0,0.0,0,0,1.0,8.0,36.0,2.0456,5.0,0.0,6.0,0.0,33.1168,0,1.0,123.517996788025,6.125,2.52,20.23
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,6.0,0.0,0.0,2.99432892249527,0.0,14.0,14.0,0,0,0,3.0,4.0,0,0,3.0,14.0,64.0,2.2814,7.0,0.0,6.0,0.285714285714286,57.6705,0,1.0,248.010994911194,12.0714285714286,5.77777777777778,35.53
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,5.0,1.0,0.0,2.72108843537415,1.0,13.0,13.0,1,2,0,5.0,2.0,0,0,1.0,13.0,62.0,2.255,6.0,0.0,6.0,0.153846153846154,45.7508,0,0.0,180.074995994568,11.0769230769231,4.48148148148148,111.87
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,4.0,1.0,0.0,1.55017301038062,0.0,10.0,10.0,0,0,0,1.0,0.0,0,0,1.0,10.0,48.0,3.229,5.0,0.0,6.0,0.0,45.8844,0,3.0,192.431995391846,8.1,2.93877551020408,26.02
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,3.0,0.0,0.0,1.46938775510204,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,2.0,9.0,42.0,1.2277,4.0,1.0,5.0,0.111111111111111,35.4175,0,0.0,114.082997322083,7.11111111111111,2.72222222222222,22.0
+InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,9.0,0.0,0.0,5.26748971193416,0.0,18.0,18.0,0,0,0,5.0,7.0,0,0,5.0,18.0,84.0,4.6166,10.0,0.0,6.0,0.388888888888889,77.3005,0,0.0,291.224998474121,16.0555555555556,7.55555555555556,105.87
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,4.0,2.0,0.0,1.70414201183432,2.0,9.0,9.0,0,0,0,3.0,0.0,0,0,3.0,9.0,42.0,-0.0989999999999998,5.0,1.0,6.0,0.0,31.7114,0,0.0,116.082998275757,7.11111111111111,2.72222222222222,65.42
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,4.0,2.0,0.0,1.8,2.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,36.0,1.2567,5.0,1.0,6.0,0.0,34.3474,0,1.0,167.972997665405,6.125,2.52,39.64
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,8.0,1.0,7.0,9.14285714285714,1.0,10.0,9.0,0,0,1,1.0,7.0,0,0,1.0,9.0,34.0,2.7293,9.0,0.0,0.0,0.777777777777778,45.0788,0,0.0,124.097996711731,10.0,9.0,20.23
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,4.0,1.0,1.0,4.5,1.0,9.0,8.0,0,0,0,1.0,3.0,0,1,1.0,8.0,36.0,-0.644,5.0,0.0,0.0,0.375,39.6567,0,0.0,114.082997322083,9.0,3.92,21.51
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,5.0,1.0,3.0,2.5,1.0,11.0,11.0,0,0,0,0.0,3.0,0,1,0.0,11.0,48.0,1.2438,6.0,0.0,0.0,0.272727272727273,51.0517,0,0.0,134.116996765137,9.09090909090909,4.79289940828402,4.44
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,3.0,0.0,0.0,0.996539792387543,0.0,9.0,10.0,0,0,0,1.0,0.0,0,0,1.0,10.0,46.0,1.6215,4.0,1.0,6.0,0.0,35.641,0,0.0,112.086997032166,5.76,2.31952662721893,9.23
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,4.0,0.0,1.0,6.0,0.0,7.0,6.0,0,0,0,2.0,3.0,0,0,2.0,6.0,24.0,0.9595,5.0,0.0,0.0,0.5,26.924,0,0.0,92.0529975891113,7.0,4.16666666666667,26.3
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,6.0,0.0,2.0,7.2,0.0,8.0,7.0,0,0,0,2.0,5.0,0,0,2.0,7.0,26.0,3.1878,7.0,0.0,0.0,0.714285714285714,45.498,0,0.0,136.200000762939,8.0,7.0,50.6
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,1.0,0.0,1.75,1.0,10.0,10.0,1,0,0,1.0,0.0,0,0,1.0,10.0,48.0,3.3524,5.0,0.0,6.0,0.0,43.1368,0,3.0,194.423995018005,8.1,2.93877551020408,20.23
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,5.0,1.0,3.0,5.53086419753086,1.0,10.0,9.0,0,0,0,0.0,6.0,0,1,0.0,9.0,36.0,1.1013,6.0,0.0,0.0,0.666666666666667,48.5707,0,0.0,122.105997085571,10.0,7.11111111111111,4.44
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,5.0,0.0,0.0,1.45454545454545,0.0,14.0,15.0,0,0,0,3.0,0.0,0,0,6.0,15.0,76.0,-1.0293,6.0,2.0,10.0,0.0,51.196,0,0.0,184.113996505737,10.5155555555556,3.53875236294896,61.82
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,1.0,0.0,0.0,0.0,0.0,5.0,4.0,0,0,0,0.0,0.0,0,1,0.0,4.0,20.0,0.3224,2.0,0.0,0.0,0.0,23.9564,0,0.0,62.0509986877441,5.0,1.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,5.0,1.0,0.0,3.11111111111111,1.0,10.0,10.0,0,0,0,0.0,2.0,0,1,0.0,10.0,44.0,0.3311,6.0,0.0,6.0,0.2,45.0907,0,0.0,122.105997085571,8.1,4.0,4.44
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,3.0,0.0,0.0,1.25,0.0,8.0,8.0,0,0,0,1.0,0.0,0,0,2.0,8.0,38.0,1.5998,4.0,1.0,5.0,0.0,30.714,0,0.0,102.071997642517,6.125,2.08264462809917,26.03
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,8.0,0.0,0.0,3.59183673469388,0.0,14.0,15.0,0,0,0,2.0,3.0,0,0,2.0,15.0,66.0,2.2618,9.0,2.0,12.0,0.2,55.882,0,0.0,172.14599609375,10.5155555555556,5.77777777777778,25.78
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,5.0,0.0,0.0,4.5,0.0,9.0,8.0,0,0,0,2.0,4.0,0,0,2.0,8.0,34.0,1.2917,6.0,0.0,0.0,0.5,35.97,0,0.0,116.074996948242,9.0,4.83950617283951,26.3
+InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,9.0,0.0,3.0,2.60631001371742,1.0,22.0,24.0,0,0,0,1.0,2.0,1,0,2.0,24.0,124.0,3.5702,10.0,0.0,6.0,0.0833333333333333,87.3455,0,0.0,272.217992782593,16.84375,5.81717451523546,40.13
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,3.0,2.0,0.0,1.5,1.0,7.0,7.0,0,0,0,0.0,0.0,0,2,0.0,7.0,30.0,0.2165,4.0,1.0,0.0,0.0,27.5185,0,0.0,88.068998336792,5.14285714285714,2.34375,21.05
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,2.0,1.0,0.0,4.0,1.0,4.0,3.0,0,0,1,1.0,1.0,0,0,1.0,3.0,10.0,0.1647,3.0,0.0,0.0,0.333333333333333,17.2828,0,0.0,52.0319986343384,4.0,3.0,20.23
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,4.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,2.0,0.0,0,0,2.0,8.0,34.0,0.95328,5.0,1.0,6.0,0.0,28.952,0,0.0,100.079998016357,6.125,3.11111111111111,36.68
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,4.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,1.0,0,0,1.0,8.0,34.0,1.4991,5.0,0.0,6.0,0.125,31.8295,0,0.0,100.0759973526,6.125,3.11111111111111,17.07
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,6.0,1.0,1.0,2.34319526627219,1.0,14.0,14.0,1,0,0,3.0,2.0,0,0,4.0,14.0,68.0,1.9908,7.0,1.0,6.0,0.142857142857143,57.6008,0,1.0,248.014995574951,12.0714285714286,4.68,55.12
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,3.0,0.0,3.0,6.0,0.0,7.0,6.0,0,0,0,1.0,2.0,0,0,1.0,6.0,26.0,1.6215,4.0,0.0,0.0,0.333333333333333,30.136,0,0.0,88.0649976730347,7.0,3.06122448979592,17.07
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,4.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,2.0,1.0,0,0,2.0,9.0,40.0,1.1476,5.0,1.0,6.0,0.111111111111111,38.564,0,0.0,112.090997695923,7.11111111111111,3.2396694214876,16.13
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,8.0,1.0,0.0,3.02972651605232,0.0,16.0,17.0,0,0,0,2.0,2.0,0,0,2.0,17.0,80.0,3.1532,9.0,0.0,12.0,0.117647058823529,65.7389,0,1.0,221.601994514465,12.4567474048443,5.55765595463138,43.09
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,4.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.8892,5.0,0.0,6.0,0.111111111111111,36.4465,0,0.0,112.086997032166,7.11111111111111,3.2396694214876,17.07
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,7.0,0.0,4.0,8.0,0.0,9.0,8.0,0,0,0,1.0,6.0,0,0,1.0,8.0,30.0,3.3198,8.0,0.0,0.0,0.75,47.141,0,0.0,128.154998779297,9.0,8.0,25.3
+InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,3.0,1.0,7.0,0.665972944849116,1.0,11.0,12.0,0,0,1,1.0,0.0,0,0,1.0,12.0,66.0,2.1935,4.0,0.0,0.0,0.0,45.2358,0,0.0,136.108996391296,7.63888888888889,1.83673469387755,20.23
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,4.0,0.0,4.0,3.84,0.0,7.0,6.0,0,0,0,1.0,3.0,0,0,1.0,6.0,24.0,1.6215,5.0,0.0,0.0,0.5,30.136,0,0.0,88.0649976730347,7.0,4.16666666666667,17.07
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,7.0,0.0,4.0,8.0,0.0,9.0,8.0,0,0,0,1.0,6.0,0,0,1.0,8.0,30.0,2.6032,8.0,0.0,0.0,0.75,40.635,0,0.0,112.086997032166,9.0,8.0,9.23
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,4.0,2.0,0.0,2.21453287197232,2.0,11.0,11.0,0,0,1,3.0,2.0,0,0,3.0,11.0,50.0,1.5786,5.0,0.0,6.0,0.181818181818182,42.4515,0,0.0,142.09299659729,9.09090909090909,4.13265306122449,53.31
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,6.0,1.0,0.0,3.32409972299169,1.0,13.0,13.0,0,0,1,2.0,4.0,0,0,2.0,13.0,58.0,1.8136,7.0,0.0,6.0,0.307692307692308,56.1518,0,0.0,162.126996040344,11.0769230769231,5.671875,23.47
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,1.0,0.0,0.0,0.0,0.0,5.0,4.0,0,0,0,0.0,0.0,0,0,0.0,4.0,20.0,2.3765,2.0,0.0,0.0,0.0,25.964,0,3.0,130.380996704102,5.0,1.0,0.0
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,8.0,1.0,0.0,3.27272727272727,1.0,14.0,15.0,1,0,0,2.0,2.0,0,0,2.0,15.0,68.0,3.1845,9.0,0.0,12.0,0.133333333333333,54.6228,0,0.0,176.129995346069,10.5155555555556,5.18559556786704,29.46
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,3.0,0.0,3.0,1.5,0.0,7.0,7.0,0,0,0,1.0,0.0,0,0,1.0,7.0,30.0,1.5196,4.0,0.0,0.0,0.0,28.092,0,0.0,88.0649976730347,5.14285714285714,2.34375,17.07
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,5.0,0.0,4.0,6.0,0.0,7.0,6.0,0,0,0,0.0,4.0,0,0,0.0,6.0,22.0,2.9616,6.0,0.0,0.0,0.666666666666667,37.936,0,1.0,151.969997406006,7.0,6.0,0.0
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,4.0,0.0,4.0,7.2,0.0,8.0,7.0,0,0,0,1.0,3.0,0,0,1.0,7.0,30.0,2.0116,5.0,0.0,0.0,0.428571428571429,34.753,0,0.0,100.0759973526,8.0,3.9375,17.07
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,6.0,1.0,0.0,6.4,1.0,11.0,10.0,0,0,0,1.0,6.0,0,1,1.0,10.0,42.0,0.2803,7.0,0.0,0.0,0.6,48.9607,0,0.0,138.104996681213,11.0,6.69421487603306,21.51
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,11.0,1.0,6.0,6.22222222222222,0.0,15.0,15.0,0,0,0,1.0,7.0,0,0,1.0,15.0,64.0,4.1718,12.0,0.0,6.0,0.466666666666667,67.9344,0,0.0,182.160995483398,13.0666666666667,8.18685121107266,26.02
+InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,7.0,1.0,0.0,1.6077508650519,1.0,25.0,31.0,0,0,0,3.0,0.0,0,1,3.0,31.0,164.0,2.3096,8.0,5.0,6.0,0.0,88.9521,0,0.0,312.242992401123,14.9843912591051,4.88119953863898,33.98
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,6.0,0.0,0.0,2.75,0.0,14.0,14.0,0,0,0,4.0,4.0,0,0,4.0,14.0,64.0,1.5249,7.0,0.0,6.0,0.285714285714286,51.4855,0,0.0,184.105995178223,12.0714285714286,5.77777777777778,44.76
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,9.0,1.0,6.0,10.0,1.0,11.0,10.0,0,0,1,1.0,5.0,0,0,1.0,10.0,38.0,2.3426,10.0,0.0,0.0,0.5,48.2378,0,0.0,136.108996391296,11.0,10.0,20.23
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,8.0,0.0,0.0,4.0768,0.0,16.0,16.0,0,0,0,4.0,6.0,0,0,4.0,16.0,72.0,2.04,9.0,0.0,6.0,0.375,58.355,0,0.0,208.127994537354,14.0625,7.35,52.6
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,3.0,0.0,0.0,1.48760330578512,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,2.1341,4.0,0.0,6.0,0.0,31.137,0,1.0,103.074996948242,6.125,2.52,0.0
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,4.0,1.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,1.0,0.0,0,0,1.0,9.0,42.0,2.5756,5.0,0.0,6.0,0.0,40.8744,0,2.0,156.978996276855,7.11111111111111,2.72222222222222,26.02
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,5.0,0.0,0.0,2.72108843537415,0.0,13.0,13.0,0,1,0,3.0,2.0,0,0,1.0,13.0,62.0,2.974,6.0,0.0,6.0,0.153846153846154,50.2785,0,1.0,193.544995307922,11.0769230769231,4.48148148148148,62.89
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,5.0,1.0,0.0,2.72108843537415,0.0,13.0,13.0,0,2,0,5.0,2.0,0,0,1.0,13.0,62.0,2.1316,6.0,0.0,6.0,0.153846153846154,48.4984,0,0.0,178.082996368408,11.0769230769231,4.48148148148148,117.66
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,2.0,1.0,0.0,5.33333333333333,1.0,6.0,5.0,0,0,1,1.0,1.0,0,0,1.0,5.0,24.0,0.541,3.0,0.0,0.0,0.2,13.1408,0,3.0,97.0149965286255,6.0,1.63265306122449,20.23
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,5.0,1.0,0.0,5.87755102040816,1.0,9.0,8.0,0,0,1,3.0,4.0,0,0,3.0,8.0,34.0,0.0963999999999998,6.0,0.0,0.0,0.5,32.8368,0,0.0,120.062996864319,9.0,4.83950617283951,46.53
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,8.0,1.0,7.0,9.14285714285714,0.0,10.0,9.0,0,0,0,0.0,7.0,0,0,0.0,9.0,34.0,1.9789,9.0,0.0,0.0,0.777777777777778,47.8821,0,0.0,122.105997085571,10.0,9.0,27.64
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,5.0,0.0,0.0,1.77514792899408,0.0,13.0,13.0,0,0,0,1.0,1.0,0,0,1.0,13.0,64.0,2.1946,6.0,0.0,6.0,0.0769230769230769,31.6195,0,5.0,195.065993309021,11.0769230769231,4.02216066481994,17.07
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,5.0,0.0,4.0,6.0,0.0,7.0,6.0,0,0,0,1.0,4.0,0,0,1.0,6.0,22.0,1.7656,6.0,0.0,0.0,0.666666666666667,30.206,0,0.0,88.0649976730347,7.0,6.0,17.07
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,7.0,1.0,0.0,2.83111111111111,1.0,16.0,17.0,0,0,1,4.0,2.0,0,0,4.0,17.0,84.0,2.3227,8.0,1.0,6.0,0.117647058823529,61.4688,0,0.0,206.135994911194,12.4567474048443,4.704,51.05
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,3.0,1.0,1.0,3.0,1.0,6.0,5.0,0,0,0,2.0,1.0,0,0,2.0,5.0,20.0,1.2465,4.0,0.0,0.0,0.2,25.1865,0,0.0,78.0499982833862,6.0,3.2,32.59
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,6.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,0,0,2.0,2.0,0,0,2.0,10.0,44.0,1.7038,7.0,0.0,6.0,0.2,39.546,0,0.0,128.085996627808,8.1,4.0,18.46
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,1.0,0.0,0.0,0.0,0.0,3.0,2.0,0,0,0,1.0,0.0,0,0,1.0,2.0,6.0,0.2052,2.0,0.0,0.0,0.0,11.738,0,0.0,40.0209989547729,3.0,2.0,17.07
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,4.0,1.0,0.0,1.12,1.0,10.0,11.0,0,0,0,0.0,0.0,0,0,0.0,11.0,52.0,2.4763,5.0,1.0,10.0,0.0,43.0357,0,0.0,122.105997085571,6.69421487603306,2.56,15.79
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,3.0,1.0,0.0,4.0,0.0,5.0,4.0,0,0,0,1.0,2.0,0,0,1.0,4.0,14.0,-1.1253,4.0,0.0,0.0,0.5,21.7651,0,0.0,66.0389986038208,5.0,4.0,36.87
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,4.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.7526,5.0,0.0,6.0,0.111111111111111,40.769,0,0.0,110.094997406006,7.11111111111111,3.2396694214876,3.24
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,3.0,0.0,0.0,1.18518518518519,0.0,7.0,7.0,0,0,0,0.0,0.0,0,0,1.0,7.0,32.0,1.8964,4.0,1.0,5.0,0.0,28.182,0,0.0,88.0649976730347,5.14285714285714,1.85185185185185,13.14
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,4.0,0.0,0.0,1.07015457788347,0.0,12.0,14.0,0,0,0,0.0,0.0,0,0,0.0,14.0,68.0,2.9384,5.0,0.0,11.0,0.0,51.356,0,0.0,144.131996154785,7.40816326530612,2.75,0.0
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,2.0,1.0,3.0,5.33333333333333,0.0,6.0,5.0,0,0,0,0.0,1.0,0,0,0.0,5.0,24.0,0.2744,3.0,0.0,0.0,0.2,29.3441,0,0.0,74.0619983673096,6.0,1.63265306122449,27.64
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,4.0,1.0,0.0,1.70414201183432,1.0,9.0,9.0,1,0,0,1.0,0.0,0,0,1.0,9.0,42.0,2.009,5.0,0.0,6.0,0.0,37.5808,0,0.0,112.086997032166,7.11111111111111,2.72222222222222,20.23
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,1.0,0,0,0.0,4.0,16.0,1.8525,3.0,0.0,0.0,0.25,26.035,0,2.0,106.938997268677,5.0,2.25,0.0
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,3.0,0.0,0.0,1.5,0.0,7.0,7.0,0,0,0,1.0,0.0,0,0,1.0,7.0,30.0,1.39,4.0,1.0,6.0,0.0,28.974,0,0.0,86.072998046875,5.14285714285714,2.34375,12.89
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,4.0,2.0,0.0,5.33333333333333,2.0,6.0,5.0,0,0,2,2.0,0.0,0,0,2.0,5.0,18.0,-1.0256,5.0,0.0,0.0,0.0,21.9476,0,0.0,80.0419979095459,6.0,5.0,40.46
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,3.0,0.0,2.0,5.33333333333333,0.0,6.0,5.0,0,0,0,1.0,2.0,0,0,1.0,5.0,20.0,1.3755,4.0,0.0,0.0,0.4,25.589,0,0.0,76.0539979934692,6.0,3.2,17.07
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,6.0,0.0,0.0,2.5,0.0,11.0,11.0,0,0,0,2.0,2.0,0,0,2.0,11.0,50.0,1.5651,7.0,0.0,6.0,0.181818181818182,46.1565,0,0.0,138.104996681213,9.09090909090909,4.13265306122449,20.31
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,3.0,1.0,0.0,3.11111111111111,1.0,10.0,9.0,0,0,1,1.0,2.0,0,0,1.0,9.0,48.0,1.4719,4.0,0.0,0.0,0.222222222222222,18.1168,0,6.0,166.019993782043,10.0,2.56,20.23
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,4.0,0.0,0.0,2.49307479224377,0.0,12.0,12.0,0,0,0,0.0,2.0,0,0,0.0,12.0,56.0,5.2634,5.0,0.0,6.0,0.166666666666667,67.632,0,4.0,415.703994750977,10.0833333333333,4.296875,0.0
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,6.0,0.0,0.0,3.515625,0.0,12.0,12.0,0,0,0,2.0,3.0,0,0,2.0,12.0,54.0,1.8484,7.0,0.0,6.0,0.25,46.0705,0,0.0,152.107995986938,10.0833333333333,4.88888888888889,34.14
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,3.0,1.0,0.0,1.48760330578512,0.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,36.0,1.9222,4.0,0.0,6.0,0.0,35.8644,0,1.0,121.525997161865,6.125,2.52,26.02
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,4.0,1.0,0.0,1.6,1.0,11.0,11.0,1,0,0,1.0,0.0,0,0,1.0,11.0,54.0,4.0058,5.0,0.0,6.0,0.0,48.1468,0,4.0,229.876994132996,9.09090909090909,3.1640625,20.23
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,2.0,2.0,0.0,0.8,2.0,8.0,9.0,0,0,0,0.0,0.0,0,2,0.0,9.0,42.0,-0.0782,3.0,2.0,0.0,0.0,30.3658,0,0.0,100.079998016357,4.83950617283951,1.75,8.88
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,5.0,0.0,0.0,2.57142857142857,0.0,15.0,15.0,0,2,0,4.0,2.0,0,0,0.0,15.0,74.0,4.5096,6.0,0.0,6.0,0.133333333333333,59.116,0,3.0,270.434993743896,13.0666666666667,4.88842975206612,91.64
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,9.0,0.0,0.0,4.42361111111111,0.0,16.0,17.0,0,0,0,1.0,4.0,0,0,1.0,17.0,76.0,4.0012,10.0,0.0,12.0,0.235294117647059,68.5695,0,0.0,216.219996452332,12.4567474048443,6.66666666666667,36.28
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,5.0,0.0,0.0,2.49307479224377,0.0,12.0,12.0,0,0,0,2.0,2.0,0,0,2.0,12.0,56.0,2.78,6.0,0.0,6.0,0.166666666666667,47.8015,0,2.0,198.991994857788,10.0833333333333,4.296875,26.3
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,6.0,0.0,0.0,3.99583766909469,0.0,18.0,18.0,0,0,0,3.0,7.0,0,0,3.0,18.0,82.0,2.9871,7.0,0.0,6.0,0.388888888888889,75.28,0,1.0,249.611993789673,16.0555555555556,8.22684310018904,29.54
+InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,4.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,0,0,0.0,1.0,0,1,0.0,10.0,48.0,1.8833,5.0,0.0,6.0,0.1,46.008,0,0.0,122.105997085571,8.1,2.93877551020408,0.0
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,1.0,0.0,1.75,1.0,10.0,10.0,1,0,0,1.0,0.0,0,0,1.0,10.0,48.0,3.206,5.0,0.0,6.0,0.0,66.2578,0,3.0,468.776995658875,8.1,2.93877551020408,20.23
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.0,0.0,0.0,4.0,0.0,4.0,3.0,0,0,0,0.0,1.0,0,0,0.0,3.0,10.0,1.464,3.0,0.0,0.0,0.333333333333333,21.44,0,2.0,94.9279975891113,4.0,3.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,7.0,0.0,0.0,2.84444444444444,0.0,11.0,11.0,0,0,0,2.0,3.0,0,0,2.0,11.0,48.0,1.8978,8.0,0.0,6.0,0.272727272727273,42.9985,0,0.0,140.096996307373,9.09090909090909,4.79289940828402,26.3
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,7.0,0.0,0.0,2.75,0.0,14.0,15.0,0,0,0,1.0,2.0,0,0,1.0,15.0,68.0,3.719,8.0,0.0,12.0,0.133333333333333,57.6935,0,0.0,192.197997093201,10.5155555555556,5.18559556786704,36.28
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,4.0,1.0,3.0,5.33333333333333,1.0,6.0,5.0,0,0,1,1.0,3.0,0,0,1.0,5.0,18.0,1.1689,5.0,0.0,0.0,0.6,26.6108,0,0.0,76.0539979934692,6.0,5.0,20.23
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,4.0,1.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,36.0,1.4079,5.0,0.0,6.0,0.0,30.8124,0,1.0,105.070997238159,6.125,2.52,26.02
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,5.0,1.0,0.0,5.0,1.0,8.0,7.0,0,0,1,3.0,4.0,0,0,3.0,7.0,28.0,-0.2921,6.0,0.0,0.0,0.571428571428571,28.2418,0,0.0,108.051997184753,8.0,5.14285714285714,46.53
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,4.0,1.0,0.0,1.5625,0.0,12.0,12.0,0,0,0,1.0,0.0,0,0,1.0,12.0,60.0,1.9643,5.0,0.0,6.0,0.0,30.6444,0,5.0,181.062994003296,10.0833333333333,3.39506172839506,26.02
+InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,7.0,1.0,5.0,2.87970615243343,2.0,17.0,17.0,0,0,1,4.0,5.0,1,0,5.0,17.0,82.0,1.7754,8.0,1.0,0.0,0.294117647058824,59.2827,0,0.0,220.142994880676,15.0588235294118,6.25,85.08
+InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,7.0,2.0,0.0,3.48444444444444,2.0,17.0,18.0,2,0,0,2.0,2.0,0,0,2.0,18.0,86.0,3.9954,8.0,0.0,12.0,0.111111111111111,69.0396,0,2.0,259.046993255615,13.4320987654321,5.76,40.46
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,7.0,0.0,6.0,7.0,0.0,10.0,9.0,0,0,0,1.0,6.0,0,0,1.0,9.0,36.0,2.9359,8.0,0.0,0.0,0.666666666666667,44.057,0,0.0,124.097996711731,10.0,7.11111111111111,17.07
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,7.0,0.0,0.0,4.59183673469388,0.0,12.0,11.0,0,0,0,4.0,6.0,0,0,4.0,11.0,48.0,0.72,8.0,0.0,0.0,0.545454545454545,42.907,0,1.0,183.525995254517,12.0,6.50887573964497,52.6
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,2.0,1.0,0.0,2.22222222222222,1.0,8.0,7.0,0,0,1,1.0,1.0,0,0,1.0,7.0,38.0,2.1275,3.0,0.0,0.0,0.142857142857143,36.5878,0,3.0,170.401995658875,8.0,1.75,20.23
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,8.0,0.0,0.0,3.72889417360285,0.0,17.0,18.0,0,1,0,3.0,3.0,0,0,1.0,18.0,84.0,4.5637,9.0,0.0,12.0,0.166666666666667,66.79,0,1.0,241.588994026184,13.4320987654321,6.25,55.05
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,4.0,1.0,2.0,3.84,1.0,7.0,6.0,0,0,1,1.0,3.0,0,0,1.0,6.0,24.0,1.3334,5.0,0.0,0.0,0.5,31.1118,0,0.0,88.0649976730347,7.0,4.16666666666667,20.23
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,4.0,0.0,0.0,1.6,0.0,11.0,11.0,0,0,0,1.0,0.0,0,0,1.0,11.0,54.0,4.3486,5.0,1.0,6.0,0.0,49.287,0,5.0,251.326993942261,9.09090909090909,3.1640625,12.89
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,11.0,1.0,10.0,12.0,0.0,13.0,12.0,0,0,0,0.0,10.0,0,0,0.0,12.0,46.0,3.1492,12.0,0.0,0.0,0.833333333333333,61.7331,0,0.0,158.138996124268,13.0,12.0,27.64
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,5.0,1.0,0.0,1.97530864197531,1.0,11.0,11.0,1,0,0,2.0,1.0,0,0,2.0,11.0,52.0,2.7076,6.0,0.0,6.0,0.0909090909090909,44.6788,0,2.0,186.980995178223,9.09090909090909,3.6,29.46
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,7.0,0.0,0.0,6.4,0.0,11.0,10.0,0,0,0,3.0,6.0,0,0,3.0,10.0,42.0,1.1422,8.0,0.0,0.0,0.6,42.266,0,0.0,144.08499622345,11.0,6.69421487603306,35.53
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,3.0,0.0,6.0,0.73469387755102,0.0,12.0,13.0,0,0,0,1.0,0.0,0,0,1.0,13.0,72.0,2.7751,4.0,0.0,0.0,0.0,52.334,0,1.0,216.01299571991,8.59171597633136,2.07939508506616,17.07
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,4.0,0.0,1.0,1.8,0.0,8.0,8.0,0,0,0,1.0,1.0,0,0,1.0,8.0,34.0,1.9504,5.0,1.0,0.0,0.125,37.385,0,1.0,167.968997001648,6.125,3.11111111111111,9.23
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,1.0,1.0,0.0,0.0,0.0,4.0,3.0,0,0,0,2.0,0.0,0,0,2.0,3.0,12.0,-0.5783,2.0,0.0,0.0,0.0,17.8744,0,0.0,52.0359992980957,4.0,1.33333333333333,29.26
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,5.0,1.0,0.0,2.21453287197232,1.0,11.0,11.0,0,0,1,1.0,1.0,0,0,1.0,11.0,52.0,1.5273,6.0,0.0,6.0,0.0909090909090909,44.8458,0,0.0,136.108996391296,9.09090909090909,3.6,20.23
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,12.0,0.0,4.0,11.3244444444444,0.0,16.0,15.0,0,0,0,4.0,11.0,0,0,4.0,15.0,62.0,2.4532,13.0,0.0,0.0,0.733333333333333,60.968,0,0.0,208.127994537354,16.0,11.484375,52.6
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,9.0,0.0,0.0,3.5,0.0,15.0,16.0,0,0,0,2.0,3.0,0,0,2.0,16.0,72.0,3.2914,10.0,0.0,12.0,0.1875,58.3455,0,0.0,188.140995025635,11.484375,5.915,26.3
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,8.0,0.0,7.0,10.0,1.0,11.0,10.0,0,0,0,1.0,7.0,1,0,2.0,10.0,40.0,1.4869,9.0,0.0,0.0,0.7,43.6865,0,0.0,140.096996307373,11.0,8.1,40.13
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,3.0,2.0,0.0,1.5,0.0,7.0,7.0,0,0,0,0.0,0.0,0,2,0.0,7.0,30.0,0.6537,4.0,1.0,0.0,0.0,27.1522,0,0.0,88.068998336792,5.14285714285714,2.34375,33.22
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,5.0,1.0,0.0,2.0,1.0,9.0,9.0,1,0,0,2.0,1.0,0,0,2.0,9.0,40.0,1.4008,6.0,0.0,6.0,0.111111111111111,34.6588,0,0.0,116.074996948242,7.11111111111111,3.2396694214876,29.46
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,7.0,0.0,0.0,2.98224852071006,0.0,15.0,16.0,0,0,0,2.0,3.0,0,0,1.0,16.0,72.0,2.9811,8.0,0.0,12.0,0.1875,61.087,0,0.0,186.148995399475,11.484375,5.915,20.31
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,5.0,2.0,0.0,2.3801652892562,2.0,9.0,9.0,0,0,1,2.0,2.0,0,1,2.0,9.0,38.0,-0.537,6.0,1.0,0.0,0.222222222222222,33.0877,0,0.0,118.070997238159,7.11111111111111,3.92,33.9
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,3.0,1.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,2.0,0,1,0.0,4.0,14.0,-0.4104,4.0,0.0,0.0,0.5,25.1414,0,0.0,62.0509986877441,5.0,4.0,16.61
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,2.0,1.0,0.0,4.0,1.0,5.0,4.0,0,0,1,1.0,1.0,0,0,1.0,4.0,16.0,0.606,3.0,0.0,0.0,0.25,22.4008,0,1.0,87.4849977493286,5.0,2.25,20.23
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,8.0,0.0,0.0,3.7037037037037,0.0,13.0,13.0,0,0,0,2.0,3.0,0,0,2.0,13.0,58.0,1.9647,9.0,0.0,6.0,0.230769230769231,55.867,0,0.0,162.126996040344,11.0769230769231,5.671875,20.31
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,8.0,0.0,7.0,9.14285714285714,0.0,10.0,9.0,0,0,0,1.0,6.0,0,0,1.0,9.0,34.0,3.26058,9.0,0.0,0.0,0.666666666666667,43.606,0,0.0,122.105997085571,10.0,9.0,23.79
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,3.0,0.0,2.0,1.48760330578512,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,2.7752,4.0,0.0,0.0,0.0,37.75,0,2.0,142.971996307373,6.125,2.52,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.0,2.0,0.0,3.26530612244898,2.0,11.0,11.0,1,0,1,3.0,1.0,0,0,3.0,11.0,50.0,2.0001,7.0,0.0,6.0,0.0909090909090909,43.5046,0,0.0,142.09299659729,9.09090909090909,4.13265306122449,52.82
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,5.0,0.0,1.0,6.0,0.0,7.0,6.0,0,0,0,0.0,4.0,0,0,0.0,6.0,22.0,2.6343,6.0,0.0,0.0,0.666666666666667,35.291,0,2.0,130.960996627808,7.0,6.0,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,3.0,0.0,0.0,3.0,0.0,6.0,5.0,0,0,0,0.0,2.0,0,0,0.0,5.0,20.0,2.0186,4.0,0.0,0.0,0.4,30.558,0,2.0,118.949996948242,6.0,3.2,0.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,4.0,1.0,0.0,1.8,1.0,8.0,8.0,1,0,0,2.0,0.0,0,0,2.0,8.0,36.0,1.4406,5.0,1.0,6.0,0.0,30.9118,0,1.0,125.513997077942,6.125,2.52,33.12
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,3.0,1.0,0.0,4.0,1.0,5.0,4.0,0,0,1,1.0,1.0,0,0,1.0,4.0,14.0,0.00199999999999995,4.0,0.0,0.0,0.25,20.5358,0,0.0,64.0429983139038,5.0,4.0,20.23
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,3.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,36.0,2.0434,4.0,1.0,6.0,0.0,33.984,0,1.0,121.525997161865,6.125,2.52,12.89
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,4.0,0.0,0.0,1.38271604938272,0.0,10.0,11.0,0,0,0,1.0,0.0,0,0,1.0,11.0,50.0,2.2348,5.0,1.0,11.0,0.0,41.743,0,0.0,122.105997085571,6.69421487603306,2.93877551020408,12.89
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,5.0,1.0,0.0,2.5,1.0,11.0,11.0,1,0,0,1.0,1.0,0,0,1.0,11.0,54.0,2.6897,6.0,0.0,6.0,0.0909090909090909,46.8068,0,0.0,136.108996391296,9.09090909090909,3.1640625,20.23
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,6.0,0.0,0.0,8.0,0.0,9.0,8.0,0,0,0,3.0,5.0,0,0,3.0,8.0,32.0,0.586,7.0,0.0,0.0,0.625,33.126,0,0.0,120.062996864319,9.0,6.125,35.53
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,4.0,3.0,0.0,1.99111111111111,2.0,10.0,10.0,0,0,1,3.0,1.0,0,0,3.0,10.0,46.0,1.1522,5.0,0.0,6.0,0.1,40.3119,0,0.0,128.089997291565,8.1,3.40828402366864,70.1
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,7.0,0.0,0.0,4.57142857142857,0.0,15.0,15.0,0,0,0,3.0,6.0,0,0,3.0,15.0,68.0,3.4527,8.0,0.0,6.0,0.4,61.0045,0,0.0,211.091996192932,13.0666666666667,6.55401662049861,45.34
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,3.0,0.0,0.0,6.0,0.0,7.0,6.0,0,0,0,1.0,2.0,0,0,1.0,6.0,26.0,1.8198,4.0,0.0,0.0,0.333333333333333,31.357,0,0.0,88.0649976730347,7.0,3.06122448979592,9.23
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,5.0,0.0,0.0,3.11111111111111,1.0,10.0,10.0,0,0,0,1.0,2.0,1,0,2.0,10.0,44.0,-1.276,6.0,1.0,6.0,0.2,34.4645,0,0.0,130.081996917725,8.1,4.0,44.01
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,3.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,2.0,0,0,0.0,4.0,14.0,1.8541,4.0,0.0,0.0,0.5,26.057,0,2.0,106.938997268677,5.0,4.0,0.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,4.0,1.0,0.0,1.99111111111111,1.0,10.0,10.0,1,1,0,3.0,1.0,0,0,1.0,10.0,46.0,1.8236,5.0,0.0,6.0,0.1,36.9288,0,0.0,134.069996833801,8.1,3.40828402366864,66.05
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,5.0,0.0,4.0,7.2,0.0,8.0,7.0,0,0,0,1.0,4.0,0,0,1.0,7.0,28.0,2.1557,6.0,0.0,0.0,0.571428571428571,34.823,0,0.0,100.0759973526,8.0,5.14285714285714,17.07
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,3.0,0.0,0.0,1.48760330578512,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,2.9934,4.0,0.0,6.0,0.0,36.462,0,2.0,142.971996307373,6.125,2.52,0.0
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,3.0,1.0,2.0,4.0,1.0,5.0,4.0,0,0,1,1.0,2.0,0,0,1.0,4.0,14.0,0.7788,4.0,0.0,0.0,0.5,21.9938,0,0.0,64.0429983139038,5.0,4.0,20.23
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,5.0,2.0,0.0,1.99111111111111,2.0,10.0,10.0,2,0,0,3.0,1.0,0,0,3.0,10.0,46.0,0.9103,6.0,0.0,6.0,0.1,35.1591,0,0.0,132.073996543884,8.1,3.40828402366864,57.53
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,3.0,0.0,2.0,3.0,0.0,6.0,5.0,0,0,0,1.0,2.0,0,0,1.0,5.0,20.0,1.3755,4.0,0.0,0.0,0.4,25.589,0,0.0,76.0539979934692,6.0,3.2,17.07
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,8.0,1.0,3.0,4.6875,1.0,13.0,13.0,0,0,1,3.0,4.0,0,0,3.0,13.0,56.0,2.4885,9.0,0.0,0.0,0.307692307692308,53.6088,0,1.0,189.556995391846,11.0769230769231,6.45333333333333,41.82
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,4.0,0.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.6382,5.0,0.0,6.0,0.111111111111111,31.7875,0,1.0,119.073996543884,7.11111111111111,3.2396694214876,17.07
+InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,13.0,1.0,8.0,7.84,0.0,17.0,17.0,0,0,0,1.0,9.0,0,0,1.0,17.0,72.0,4.952,14.0,0.0,6.0,0.529411764705882,77.1684,0,0.0,206.182994842529,15.0588235294118,9.97229916897507,26.02
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,4.0,0.0,0.0,4.5,0.0,9.0,8.0,0,0,0,2.0,3.0,0,0,2.0,8.0,36.0,1.5141,5.0,0.0,0.0,0.375,36.042,0,0.0,116.074996948242,9.0,3.92,26.3
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,3.0,0.0,0.0,1.48760330578512,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,2.3034,4.0,0.0,6.0,0.0,35.916,0,0.0,96.0879974365234,6.125,2.52,0.0
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,6.0,1.0,0.0,3.11111111111111,1.0,10.0,10.0,0,0,0,1.0,3.0,0,0,1.0,10.0,42.0,2.2845,7.0,0.0,6.0,0.3,45.1287,0,0.0,122.105997085571,8.1,4.7603305785124,12.03
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,7.0,1.0,0.0,4.57142857142857,1.0,15.0,15.0,0,0,1,4.0,4.0,0,0,4.0,15.0,68.0,2.3964,8.0,0.0,6.0,0.266666666666667,58.8218,0,0.0,194.124995231628,13.0666666666667,6.55401662049861,51.05
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,7.0,0.0,6.0,9.14285714285714,0.0,10.0,9.0,0,0,0,1.0,6.0,0,0,1.0,9.0,36.0,2.9359,8.0,0.0,0.0,0.666666666666667,44.057,0,0.0,124.097996711731,10.0,7.11111111111111,17.07
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,5.0,1.0,0.0,2.0,1.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.8674,6.0,0.0,6.0,0.111111111111111,35.9467,0,1.0,117.081996917725,7.11111111111111,3.2396694214876,12.03
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,7.0,1.0,6.0,8.0,1.0,9.0,8.0,0,0,1,1.0,6.0,0,0,1.0,8.0,30.0,2.3392,8.0,0.0,0.0,0.75,40.4618,0,0.0,112.086997032166,9.0,8.0,20.23
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,4.0,0.0,0.0,2.49307479224377,0.0,12.0,12.0,0,0,0,1.0,1.0,0,0,1.0,12.0,58.0,2.57708,5.0,0.0,6.0,0.0833333333333333,36.159,0,3.0,167.088994979858,10.0833333333333,3.80622837370242,23.79
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,5.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,0,0,0.0,2.0,0,0,0.0,10.0,44.0,2.8114,6.0,0.0,6.0,0.2,45.198,0,0.0,120.109996795654,8.1,4.0,0.0
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,4.0,0.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,0.0,0.0,0,0,0.0,9.0,42.0,3.6468,5.0,0.0,6.0,0.0,41.472,0,3.0,178.424995422363,7.11111111111111,2.72222222222222,0.0
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.0,0.0,0.0,2.5,0.0,11.0,11.0,0,0,0,1.0,3.0,0,0,1.0,11.0,48.0,2.5328,6.0,0.0,6.0,0.272727272727273,50.003,0,0.0,134.116996765137,9.09090909090909,4.79289940828402,3.24
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,4.0,1.0,0.0,1.8,1.0,8.0,8.0,0,0,0,1.0,1.0,0,0,1.0,8.0,34.0,1.7283,5.0,0.0,6.0,0.125,35.9887,0,0.0,98.0839977264404,6.125,3.11111111111111,12.03
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,3.0,0.0,0.0,6.0,0.0,7.0,6.0,0,0,0,2.0,2.0,0,0,2.0,6.0,26.0,0.5545,4.0,0.0,0.0,0.333333333333333,25.979,0,0.0,92.0529975891113,7.0,3.06122448979592,34.14
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,5.0,1.0,0.0,2.28571428571429,0.0,10.0,10.0,0,1,0,3.0,1.0,0,0,1.0,10.0,46.0,1.7002,6.0,0.0,6.0,0.1,39.6764,0,0.0,132.077997207642,8.1,3.40828402366864,71.84
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,5.0,1.0,4.0,6.0,0.0,7.0,6.0,0,0,0,0.0,4.0,0,0,0.0,6.0,22.0,0.8086,6.0,0.0,0.0,0.666666666666667,34.0311,0,0.0,86.072998046875,7.0,6.0,27.64
+InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,9.0,0.0,10.0,2.51239669421488,1.0,22.0,24.0,0,0,0,1.0,2.0,1,0,2.0,24.0,126.0,3.8715,10.0,0.0,0.0,0.0833333333333333,87.5935,0,0.0,272.217992782593,16.84375,5.52268244575937,40.13
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,4.0,2.0,0.0,1.5625,2.0,12.0,12.0,2,0,0,2.0,0.0,0,0,2.0,12.0,60.0,3.7114,5.0,0.0,6.0,0.0,49.8116,0,4.0,245.875993728638,10.0833333333333,3.39506172839506,40.46
+InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,6.0,0.0,0.0,3.27272727272727,0.0,14.0,14.0,0,0,0,0.0,5.0,0,1,0.0,14.0,64.0,3.0631,7.0,0.0,6.0,0.357142857142857,62.0294,0,0.0,170.149995803833,12.0714285714286,5.77777777777778,0.0
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,2.0,0.0,3.0,0.489795918367347,0.0,7.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,38.0,1.9725,3.0,0.0,0.0,0.0,29.971,0,0.0,84.076997756958,3.9375,1.2396694214876,0.0
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,5.0,0.0,2.0,6.0,0.0,7.0,6.0,0,0,0,1.0,4.0,0,0,1.0,6.0,22.0,2.5396,6.0,0.0,0.0,0.666666666666667,37.907,0,0.0,104.132999420166,7.0,6.0,25.3
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,2.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,2.0,1.0,0,0,2.0,4.0,16.0,0.1793,3.0,0.0,0.0,0.25,17.69,0,0.0,68.0309982299805,5.0,2.25,26.3
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,4.0,1.0,0.0,1.55017301038062,1.0,10.0,10.0,1,0,0,1.0,0.0,0,0,1.0,10.0,48.0,2.3174,5.0,0.0,6.0,0.0,42.3178,0,0.0,124.097996711731,8.1,2.93877551020408,20.23
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,3.0,1.0,0.0,5.33333333333333,1.0,6.0,5.0,0,0,1,1.0,1.0,0,0,1.0,5.0,20.0,0.3905,4.0,0.0,0.0,0.2,25.1308,0,0.0,76.0539979934692,6.0,3.2,20.23
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,3.0,0.0,3.0,3.0,0.0,6.0,5.0,0,0,0,1.0,2.0,0,0,1.0,5.0,20.0,1.2314,4.0,0.0,0.0,0.4,25.519,0,0.0,76.0539979934692,6.0,3.2,17.07
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,6.0,1.0,0.0,2.77777777777778,0.0,12.0,12.0,0,1,0,4.0,2.0,0,0,2.0,12.0,56.0,1.2169,7.0,0.0,6.0,0.166666666666667,43.7819,0,0.0,160.087996482849,10.0833333333333,4.296875,88.91
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,5.0,1.0,0.0,2.0,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.8312,6.0,0.0,6.0,0.111111111111111,40.2324,0,0.0,110.094997406006,7.11111111111111,3.2396694214876,26.02
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,5.0,1.0,1.0,6.0,1.0,7.0,6.0,0,0,1,1.0,3.0,0,0,1.0,6.0,22.0,1.335,6.0,0.0,0.0,0.5,31.1338,0,0.0,88.0649976730347,7.0,6.0,20.23
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,10.0,0.0,0.0,6.144,0.0,18.0,18.0,0,0,0,5.0,8.0,0,0,5.0,18.0,82.0,6.0709,11.0,0.0,6.0,0.444444444444444,87.53,0,1.0,326.746999740601,16.0555555555556,8.22684310018904,110.96
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,3.0,1.0,0.0,1.5,1.0,7.0,7.0,1,0,0,1.0,0.0,0,0,1.0,7.0,30.0,1.3922,4.0,0.0,6.0,0.0,28.1068,0,0.0,88.0649976730347,5.14285714285714,2.34375,20.23
+InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,10.0,1.0,0.0,9.953125,1.0,16.0,15.0,0,0,1,1.0,7.0,0,0,1.0,15.0,68.0,4.3963,11.0,0.0,0.0,0.466666666666667,72.4768,0,0.0,196.163994789124,16.0,8.14404432132964,20.23
+InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,8.0,0.0,0.0,4.0,0.0,17.0,18.0,0,0,0,3.0,3.0,1,0,3.0,18.0,86.0,1.5718,9.0,1.0,12.0,0.166666666666667,62.0055,1,0.0,238.202996253967,13.4320987654321,5.76,87.18
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,2.0,0.0,0.0,3.0,0.0,6.0,5.0,0,0,0,0.0,1.0,0,0,0.0,5.0,22.0,2.1386,3.0,0.0,0.0,0.2,29.628,0,0.0,72.0659980773926,6.0,2.22222222222222,0.0
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,2.0,0.0,0.0,0.979591836734694,0.0,6.0,6.0,0,0,0,1.0,0.0,0,0,2.0,6.0,26.0,0.983,3.0,1.0,5.0,0.0,21.24,0,0.0,78.0499982833862,4.16666666666667,1.63265306122449,26.03
+InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,11.0,1.0,0.0,5.47919143876338,0.0,19.0,19.0,0,0,0,4.0,9.0,0,1,4.0,19.0,84.0,0.812299999999999,12.0,0.0,6.0,0.473684210526316,75.2214,0,0.0,246.156993865967,17.0526315789474,9.8336483931947,53.53
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,6.0,0.0,0.0,2.5,0.0,11.0,11.0,0,1,0,3.0,2.0,0,0,1.0,11.0,50.0,1.9305,7.0,0.0,6.0,0.181818181818182,40.6515,0,0.0,146.080996513367,9.09090909090909,4.13265306122449,62.89
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,4.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,0.0,1.0,0,0,0.0,8.0,34.0,2.249,5.0,0.0,6.0,0.125,35.82,0,0.0,96.0879974365234,6.125,3.11111111111111,0.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,5.0,1.0,1.0,6.0,1.0,7.0,6.0,0,0,1,1.0,3.0,0,0,1.0,6.0,22.0,1.335,6.0,0.0,0.0,0.5,31.1338,0,0.0,88.0649976730347,7.0,6.0,20.23
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,4.0,1.0,0.0,1.8,1.0,8.0,8.0,0,0,0,0.0,2.0,0,1,0.0,8.0,34.0,1.4731,5.0,1.0,0.0,0.25,35.1369,0,1.0,121.525997161865,6.125,3.11111111111111,4.44
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,2.0,2.0,0.0,4.0,1.0,5.0,4.0,0,0,1,1.0,1.0,0,0,1.0,4.0,16.0,-1.3909,3.0,0.0,0.0,0.25,21.5699,0,0.0,66.0389986038208,5.0,2.25,47.87
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,4.0,0.0,0.0,7.2,0.0,8.0,7.0,0,0,0,0.0,1.0,0,0,0.0,7.0,30.0,2.9188,5.0,0.0,0.0,0.142857142857143,38.862,0,0.0,96.0879974365234,8.0,3.9375,0.0
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,4.0,2.0,0.0,1.75,2.0,10.0,10.0,2,0,0,2.0,0.0,0,0,2.0,10.0,48.0,2.4046,5.0,0.0,6.0,0.0,39.7916,0,2.0,174.969995498657,8.1,2.93877551020408,40.46
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,5.0,1.0,0.0,2.6508875739645,1.0,10.0,10.0,0,0,0,1.0,2.0,0,0,1.0,10.0,44.0,2.4268,6.0,0.0,6.0,0.2,45.3427,0,0.0,122.105997085571,8.1,4.0,12.03
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,14.0,0.0,6.0,13.2871972318339,0.0,18.0,17.0,0,0,0,4.0,13.0,0,0,4.0,17.0,70.0,3.2334,15.0,0.0,0.0,0.764705882352941,70.202,0,0.0,232.149993896484,18.0,13.4320987654321,52.6
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,3.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,2.0,0.0,0,0,2.0,4.0,14.0,0.42366,4.0,0.0,0.0,0.0,15.843,0,0.0,64.0469989776611,5.0,4.0,47.58
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,4.0,0.0,7.0,0.816326530612245,0.0,11.0,13.0,0,0,0,1.0,0.0,0,0,1.0,13.0,66.0,2.0116,5.0,0.0,0.0,0.0,42.052,0,0.0,136.108996391296,6.50887573964497,2.025,17.07
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,4.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,1,0,2.0,1.0,0,0,0.0,10.0,46.0,2.7714,5.0,0.0,6.0,0.1,40.274,0,1.0,153.523996353149,8.1,3.40828402366864,45.82
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,5.0,1.0,0.0,2.21453287197232,0.0,11.0,11.0,0,1,0,3.0,1.0,0,0,1.0,11.0,52.0,2.3536,6.0,0.0,6.0,0.0909090909090909,44.6864,0,1.0,167.530996322632,9.09090909090909,3.6,71.84
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,2.0,1.0,0.0,4.0,1.0,4.0,3.0,0,0,0,2.0,0.0,0,0,2.0,3.0,10.0,0.4663,3.0,0.0,0.0,0.0,15.9525,0,0.0,54.0279989242554,4.0,3.0,32.59
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,4.0,1.0,0.0,1.99111111111111,1.0,10.0,10.0,1,0,0,2.0,1.0,0,0,2.0,10.0,46.0,1.8581,5.0,0.0,6.0,0.1,38.5043,0,1.0,151.527996063232,8.1,3.40828402366864,37.3
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,9.0,1.0,8.0,10.0,0.0,11.0,10.0,0,0,0,0.0,8.0,0,0,0.0,10.0,38.0,2.369,10.0,0.0,0.0,0.8,52.4991,0,0.0,134.116996765137,11.0,10.0,27.64
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,6.0,1.0,4.0,5.87755102040816,1.0,9.0,8.0,0,0,1,1.0,4.0,0,0,1.0,8.0,32.0,1.5608,7.0,0.0,0.0,0.5,38.9818,0,0.0,112.086997032166,9.0,6.125,20.23
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,12.0,1.0,11.0,13.0909090909091,0.0,14.0,13.0,0,0,0,0.0,11.0,0,0,0.0,13.0,50.0,3.5393,13.0,0.0,0.0,0.846153846153846,66.3501,0,0.0,170.149995803833,14.0,13.0,27.64
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,9.0,0.0,0.0,3.76923076923077,0.0,16.0,17.0,0,1,0,3.0,3.0,0,0,1.0,17.0,78.0,3.9103,10.0,0.0,12.0,0.176470588235294,61.78,0,0.0,206.135994911194,12.4567474048443,6.07438016528926,55.05
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,3.0,1.0,1.0,2.66666666666667,1.0,7.0,6.0,0,0,1,1.0,1.0,0,0,1.0,6.0,28.0,0.7806,4.0,0.0,0.0,0.166666666666667,29.7478,0,0.0,88.0649976730347,7.0,2.34375,20.23
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,3.0,1.0,2.0,4.0,0.0,5.0,4.0,0,0,0,0.0,2.0,0,0,0.0,4.0,14.0,0.0284,4.0,0.0,0.0,0.5,24.7971,0,0.0,62.0509986877441,5.0,4.0,27.64
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,3.0,0.0,0.0,1.48760330578512,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,3.2116,4.0,0.0,6.0,0.0,41.842,0,2.0,231.873996734619,6.125,2.52,0.0
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,1.0,0.0,0.0,0.0,0.0,4.0,3.0,0,0,0,0.0,0.0,0,0,0.0,3.0,12.0,2.575,2.0,0.0,0.0,0.0,45.848,0,3.0,392.722997665405,4.0,1.33333333333333,0.0
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,2.0,2.0,0.0,3.0,2.0,6.0,5.0,0,0,1,2.0,1.0,0,0,2.0,5.0,22.0,1.3254,3.0,0.0,0.0,0.2,25.8495,0,2.0,124.933997154236,6.0,2.22222222222222,44.08
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,3.0,1.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,0.0,0,1,1.0,8.0,36.0,0.9262,4.0,1.0,0.0,0.0,31.2876,0,0.0,102.071997642517,6.125,2.52,25.84
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,3.0,1.0,4.0,8.0,0.0,9.0,8.0,0,0,0,0.0,2.0,0,0,0.0,8.0,42.0,1.4431,4.0,0.0,0.0,0.25,43.1731,0,0.0,110.094997406006,9.0,2.31952662721893,27.64
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,5.0,1.0,0.0,2.21453287197232,1.0,11.0,11.0,1,0,0,3.0,2.0,0,0,3.0,11.0,50.0,1.2133,6.0,0.0,6.0,0.181818181818182,40.0463,0,0.0,144.08499622345,9.09090909090909,4.13265306122449,46.53
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,5.0,1.0,0.0,2.21453287197232,1.0,11.0,11.0,0,0,1,2.0,1.0,0,0,2.0,11.0,50.0,2.8662,6.0,0.0,6.0,0.0909090909090909,46.9698,0,1.0,161.546996116638,9.09090909090909,4.13265306122449,32.59
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,4.0,0.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,0.0,0.0,0,0,0.0,9.0,42.0,2.6118,5.0,0.0,6.0,0.0,40.653,0,0.0,108.098997116089,7.11111111111111,2.72222222222222,0.0
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,5.0,0.0,2.0,5.87755102040816,0.0,9.0,8.0,0,0,0,2.0,4.0,0,0,2.0,8.0,34.0,1.3716,6.0,0.0,0.0,0.5,35.994,0,0.0,116.074996948242,9.0,4.83950617283951,26.3
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,7.0,0.0,4.0,9.14285714285714,0.0,10.0,9.0,0,0,0,2.0,6.0,0,0,2.0,9.0,36.0,2.1298,8.0,0.0,0.0,0.666666666666667,40.775,0,0.0,128.085996627808,10.0,7.11111111111111,26.3
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,6.0,0.0,0.0,2.77777777777778,0.0,12.0,12.0,0,2,0,4.0,2.0,0,0,0.0,12.0,56.0,2.5494,7.0,0.0,6.0,0.166666666666667,44.086,0,0.0,164.075996398926,10.0833333333333,4.296875,91.64
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,3.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,2.0,0,0,0.0,4.0,14.0,2.1663,4.0,0.0,0.0,0.5,32.205,0,2.0,195.840997695923,5.0,4.0,0.0
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,4.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,2.0,1.0,0,0,2.0,9.0,40.0,1.2842,5.0,1.0,6.0,0.111111111111111,34.2415,0,0.0,114.082997322083,7.11111111111111,3.2396694214876,29.96
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.0,0.0,0.0,0.64,0.0,5.0,5.0,0,0,0,0.0,0.0,0,0,1.0,5.0,20.0,1.2796,2.0,1.0,5.0,0.0,18.708,0,0.0,64.0429983139038,3.2,1.44,13.14
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,14.0,0.0,4.0,7.02551020408163,0.0,20.0,20.0,0,0,0,4.0,10.0,0,0,4.0,20.0,88.0,3.6004,15.0,0.0,6.0,0.5,76.823,0,0.0,256.171993255615,18.05,10.6875,52.6
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,7.0,0.0,0.0,2.77777777777778,0.0,12.0,12.0,0,0,0,3.0,2.0,0,0,3.0,12.0,54.0,1.34488,8.0,0.0,6.0,0.166666666666667,42.4965,0,0.0,154.103996276855,10.0833333333333,4.88888888888889,50.09
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,7.0,0.0,0.0,5.77777777777778,0.0,16.0,15.0,0,0,0,7.0,9.0,0,0,7.0,15.0,66.0,1.7579,8.0,0.0,0.0,0.6,52.905,0,0.0,218.099994659424,16.0,9.07407407407407,82.14
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,4.0,1.0,0.0,2.49307479224377,0.0,12.0,12.0,0,0,0,1.0,1.0,0,0,1.0,12.0,60.0,2.4267,5.0,0.0,6.0,0.0833333333333333,35.8144,0,4.0,174.075994491577,10.0833333333333,3.39506172839506,26.02
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,5.0,2.0,0.0,2.21453287197232,2.0,11.0,11.0,0,0,1,2.0,1.0,0,0,2.0,11.0,52.0,2.8768,6.0,0.0,6.0,0.0909090909090909,45.9195,0,2.0,184.988995552063,9.09090909090909,3.6,44.08
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,2.0,1.0,1.0,4.0,0.0,4.0,3.0,0,0,0,0.0,1.0,0,0,0.0,3.0,10.0,-0.3617,3.0,0.0,0.0,0.333333333333333,20.1801,0,0.0,50.0399990081787,4.0,3.0,27.64
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,4.0,1.0,0.0,1.70414201183432,1.0,9.0,9.0,1,0,0,1.0,0.0,0,0,1.0,9.0,42.0,2.354,5.0,0.0,6.0,0.0,37.8538,0,1.0,135.52899646759,7.11111111111111,2.72222222222222,20.23
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,4.0,2.0,0.0,2.21453287197232,1.0,11.0,11.0,1,1,0,4.0,1.0,0,0,2.0,11.0,52.0,1.4058,5.0,0.0,6.0,0.0909090909090909,41.3412,0,0.0,148.076996803284,9.09090909090909,3.6,92.07
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,2.0,2.0,0.0,4.0,1.0,4.0,3.0,0,0,1,1.0,1.0,0,0,1.0,3.0,10.0,-1.7794,3.0,0.0,0.0,0.333333333333333,16.9749,0,0.0,54.0279989242554,4.0,3.0,47.87
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,6.0,1.0,0.0,4.59183673469388,1.0,12.0,12.0,0,0,1,1.0,3.0,0,0,1.0,12.0,56.0,2.3901,7.0,0.0,6.0,0.25,51.0608,0,0.0,148.119996070862,10.0833333333333,4.296875,20.23
+InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,12.0,0.0,4.0,11.3244444444444,0.0,16.0,15.0,0,0,0,4.0,10.0,0,0,4.0,15.0,62.0,2.2292,13.0,0.0,0.0,0.666666666666667,60.874,0,0.0,208.127994537354,16.0,11.484375,52.6
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,9.0,0.0,6.0,9.679012345679,0.0,17.0,16.0,0,0,0,4.0,12.0,0,0,4.0,16.0,68.0,4.5446,10.0,0.0,0.0,0.75,70.1865,0,0.0,239.10199546814,17.0,11.1111111111111,54.57
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,7.0,0.0,2.0,3.78698224852071,0.0,11.0,11.0,0,0,0,1.0,4.0,0,0,1.0,11.0,46.0,2.8655,8.0,0.0,6.0,0.363636363636364,46.845,0,0.0,136.108996391296,9.09090909090909,5.625,9.23
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,7.0,1.0,0.0,3.59183673469388,1.0,14.0,14.0,0,0,1,3.0,2.0,0,1,3.0,14.0,66.0,3.1005,8.0,0.0,6.0,0.142857142857143,59.8728,0,2.0,223.017994880676,12.0714285714286,5.18559556786704,35.83
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,5.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,1.9524,6.0,1.0,6.0,0.111111111111111,38.352,0,0.0,110.094997406006,7.11111111111111,3.2396694214876,12.89
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,4.0,0.0,0.0,5.33333333333333,0.0,6.0,5.0,0,0,0,0.0,3.0,0,0,0.0,5.0,18.0,2.2442,5.0,0.0,0.0,0.6,30.674,0,2.0,118.949996948242,6.0,5.0,0.0
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,3.0,0.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,1.0,0.0,0,0,1.0,9.0,48.0,2.354,4.0,1.0,0.0,0.0,38.477,0,0.0,112.086997032166,7.11111111111111,1.74222222222222,9.23
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,3.0,2.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,2.0,0,0,0.0,4.0,14.0,-2.1397,4.0,0.0,0.0,0.5,24.3952,0,0.0,64.0469989776611,5.0,4.0,55.28
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,6.0,1.0,0.0,2.72108843537415,1.0,13.0,13.0,1,2,0,5.0,2.0,0,0,1.0,13.0,62.0,2.255,7.0,0.0,6.0,0.153846153846154,45.7508,0,0.0,180.074995994568,11.0769230769231,4.48148148148148,111.87
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,5.0,1.0,0.0,1.97530864197531,1.0,11.0,11.0,1,0,0,3.0,2.0,0,0,3.0,11.0,50.0,1.2133,6.0,0.0,6.0,0.181818181818182,40.0463,0,0.0,144.08499622345,9.09090909090909,4.13265306122449,46.53
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,11.0,0.0,10.0,12.0,0.0,13.0,12.0,0,0,0,1.0,9.0,0,0,1.0,12.0,46.0,4.43088,12.0,0.0,0.0,0.75,57.457,0,0.0,158.138996124268,13.0,12.0,23.79
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,4.0,0.0,0.0,2.0,0.0,9.0,9.0,0,1,0,2.0,1.0,0,0,0.0,9.0,40.0,2.118,5.0,0.0,6.0,0.111111111111111,35.264,0,0.0,118.070997238159,7.11111111111111,3.2396694214876,45.82
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,3.0,1.0,2.0,2.22222222222222,1.0,8.0,7.0,0,0,1,1.0,1.0,0,0,1.0,7.0,34.0,1.0266,4.0,0.0,0.0,0.142857142857143,34.2948,0,0.0,100.0759973526,8.0,2.52,20.23
+InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,7.0,1.0,7.0,2.48828125,2.0,16.0,16.0,0,0,1,4.0,4.0,1,0,5.0,16.0,78.0,1.7742,8.0,1.0,0.0,0.25,61.9617,0,0.0,224.199996948242,14.0625,5.55765595463138,100.1
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,6.0,0.0,0.0,2.25,0.0,12.0,13.0,0,0,0,1.0,1.0,0,0,1.0,13.0,58.0,2.7486,7.0,1.0,12.0,0.0769230769230769,49.673,0,0.0,146.127996444702,8.59171597633136,4.296875,12.89
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,6.0,1.0,5.0,7.2,0.0,8.0,7.0,0,0,0,0.0,5.0,0,0,0.0,7.0,26.0,1.1987,7.0,0.0,0.0,0.714285714285714,38.6481,0,0.0,98.0839977264404,8.0,7.0,27.64
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,3.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,1.0,0,0,0.0,4.0,14.0,1.9777,4.0,0.0,0.0,0.25,25.713,0,2.0,106.938997268677,5.0,4.0,0.0
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,6.0,1.0,0.0,2.49307479224377,1.0,12.0,12.0,1,0,0,3.0,2.0,0,0,3.0,12.0,56.0,1.6034,7.0,0.0,6.0,0.166666666666667,44.6633,0,0.0,156.095995903015,10.0833333333333,4.296875,46.53
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,5.0,1.0,0.0,2.25,1.0,12.0,12.0,1,0,0,3.0,2.0,0,0,3.0,12.0,56.0,1.9758,6.0,0.0,6.0,0.166666666666667,47.7463,0,1.0,223.988995552063,10.0833333333333,4.296875,46.53
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,8.0,1.0,0.0,3.49519890260631,1.0,16.0,17.0,1,0,0,3.0,3.0,0,0,3.0,17.0,78.0,2.6114,9.0,0.0,12.0,0.176470588235294,59.5073,0,0.0,204.139994621277,12.4567474048443,6.07438016528926,46.53
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,3.0,0.0,0.0,0.996539792387543,0.0,9.0,10.0,0,0,0,0.0,0.0,0,0,1.0,10.0,46.0,2.4328,4.0,1.0,10.0,0.0,36.214,0,0.0,112.086997032166,5.76,2.31952662721893,13.14
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,4.0,1.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,36.0,1.5772,5.0,0.0,6.0,0.0,35.5914,0,0.0,98.0839977264404,6.125,2.52,26.02
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,6.0,2.0,0.0,2.49307479224377,2.0,12.0,12.0,2,0,0,4.0,2.0,0,0,4.0,12.0,56.0,0.8844,7.0,0.0,6.0,0.166666666666667,41.1111,0,0.0,160.083995819092,10.0833333333333,4.296875,66.76
+InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,8.0,1.0,0.0,4.16528925619835,1.0,15.0,15.0,0,0,1,3.0,3.0,0,0,3.0,15.0,72.0,2.9067,9.0,0.0,6.0,0.2,61.7578,0,0.0,190.136995315552,13.0666666666667,5.36507936507936,41.82
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,4.0,1.0,0.0,2.28571428571429,0.0,10.0,10.0,0,0,0,2.0,1.0,0,0,2.0,10.0,46.0,1.4714,5.0,0.0,6.0,0.1,40.8589,0,0.0,126.093997001648,8.1,3.40828402366864,43.09
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,7.0,1.0,0.0,3.11418685121107,0.0,12.0,12.0,0,0,0,3.0,3.0,0,0,3.0,12.0,54.0,1.4455,8.0,0.0,6.0,0.25,46.8109,0,0.0,154.103996276855,10.0833333333333,4.88888888888889,52.32
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,5.0,0.0,0.0,2.49307479224377,0.0,12.0,12.0,0,1,0,3.0,2.0,0,0,1.0,12.0,56.0,2.5839,6.0,0.0,6.0,0.166666666666667,45.6615,0,1.0,181.533995628357,10.0833333333333,4.296875,62.89
+InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,4.0,0.0,0.0,2.0,1.0,9.0,9.0,0,0,0,1.0,1.0,1,0,2.0,9.0,40.0,0.0501,5.0,0.0,6.0,0.111111111111111,31.459,0,0.0,116.074996948242,7.11111111111111,3.2396694214876,40.13
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,2.0,1.0,1.0,4.0,0.0,5.0,4.0,0,0,0,0.0,1.0,0,0,0.0,4.0,16.0,0.0268000000000002,3.0,0.0,0.0,0.25,24.7751,0,0.0,62.0509986877441,5.0,2.25,27.64
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,4.0,0.0,0.0,2.21453287197232,0.0,11.0,11.0,0,1,0,3.0,2.0,0,0,1.0,11.0,50.0,1.9305,5.0,0.0,6.0,0.181818181818182,40.6515,0,0.0,146.080996513367,9.09090909090909,4.13265306122449,62.89
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,4.0,0.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,0.0,0.0,0,0,0.0,9.0,42.0,3.3018,5.0,0.0,6.0,0.0,41.199,0,2.0,154.982995986938,7.11111111111111,2.72222222222222,0.0
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,5.0,0.0,0.0,2.04081632653061,0.0,12.0,12.0,0,0,0,1.0,1.0,0,0,1.0,12.0,58.0,3.8494,6.0,0.0,6.0,0.0833333333333333,51.4765,0,3.0,218.445994377136,10.0833333333333,3.80622837370242,17.07
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,8.0,0.0,7.0,10.0,0.0,11.0,10.0,0,0,0,1.0,7.0,0,0,1.0,10.0,40.0,3.326,9.0,0.0,0.0,0.7,48.674,0,0.0,136.108996391296,11.0,8.1,17.07
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,4.0,3.0,0.0,1.99111111111111,3.0,10.0,10.0,1,0,1,3.0,1.0,0,0,3.0,10.0,46.0,1.2756,5.0,0.0,6.0,0.1,37.5643,0,0.0,130.081996917725,8.1,3.40828402366864,64.31
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,2.0,1.0,0.0,4.0,1.0,4.0,3.0,0,0,1,1.0,0.0,0,0,1.0,3.0,10.0,-0.3881,3.0,0.0,0.0,0.0,15.9188,0,0.0,52.0319986343384,4.0,3.0,20.23
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,6.0,1.0,0.0,2.77777777777778,1.0,12.0,12.0,1,0,0,3.0,3.0,0,0,3.0,12.0,54.0,1.5689,7.0,0.0,6.0,0.25,44.0633,0,0.0,156.095995903015,10.0833333333333,4.88888888888889,46.53
+InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,8.0,1.0,11.0,3.34710743801653,1.0,21.0,22.0,0,0,1,1.0,4.0,0,0,1.0,22.0,114.0,5.5024,9.0,0.0,0.0,0.181818181818182,91.1478,0,0.0,256.218993186951,17.3553719008264,5.89387755102041,20.23
+InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,4.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,0,0,0.0,1.0,0,1,0.0,10.0,48.0,1.8833,5.0,0.0,6.0,0.1,46.008,0,0.0,122.105997085571,8.1,2.93877551020408,0.0
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,5.0,3.0,0.0,2.3801652892562,1.0,9.0,9.0,0,0,0,0.0,2.0,0,2,0.0,9.0,38.0,-1.1714,6.0,1.0,0.0,0.222222222222222,36.3506,0,0.0,114.08699798584,7.11111111111111,3.92,48.69
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,4.0,0.0,0.0,3.11111111111111,0.0,10.0,9.0,0,0,0,0.0,1.0,0,0,0.0,9.0,42.0,4.7574,5.0,0.0,0.0,0.111111111111111,49.17,0,6.0,260.761993408203,10.0,4.0,0.0
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,7.0,0.0,0.0,4.1522491349481,0.0,13.0,13.0,0,0,0,2.0,4.0,0,0,2.0,13.0,58.0,2.3059,8.0,0.0,6.0,0.307692307692308,51.052,0,0.0,164.118995666504,11.0769230769231,5.671875,26.3
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,2.0,1.0,0.0,4.0,1.0,4.0,3.0,0,0,1,1.0,1.0,0,0,1.0,3.0,10.0,0.2175,3.0,0.0,0.0,0.333333333333333,17.8058,0,1.0,75.4739980697632,4.0,3.0,20.23
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.0,0.0,0.0,1.33333333333333,0.0,6.0,6.0,0,0,0,0.0,0.0,0,0,0.0,6.0,24.0,1.6866,3.0,0.0,6.0,0.0,26.442,0,0.0,72.0659980773926,4.16666666666667,2.22222222222222,0.0
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,1.0,0.0,1.75,1.0,10.0,10.0,1,0,0,1.0,0.0,0,0,1.0,10.0,48.0,3.6797,5.0,0.0,6.0,0.0,51.2068,0,3.0,327.776995658875,8.1,2.93877551020408,20.23
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,7.0,0.0,0.0,2.75,0.0,14.0,15.0,0,0,0,1.0,2.0,0,0,1.0,15.0,68.0,2.9176,8.0,0.0,12.0,0.133333333333333,56.3165,0,0.0,172.141995429993,10.5155555555556,5.18559556786704,17.07
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,7.0,0.0,4.0,7.0,0.0,10.0,9.0,0,0,0,2.0,6.0,0,0,2.0,9.0,36.0,2.1298,8.0,0.0,0.0,0.666666666666667,40.775,0,0.0,128.085996627808,10.0,7.11111111111111,26.3
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,3.0,0.0,0.0,8.0,0.0,9.0,8.0,0,0,0,1.0,2.0,0,0,1.0,8.0,42.0,3.3166,4.0,0.0,0.0,0.25,47.097,0,0.0,128.154998779297,9.0,2.31952662721893,25.3
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,8.0,1.0,0.0,3.2256,0.0,15.0,15.0,0,0,0,5.0,4.0,0,0,5.0,15.0,70.0,0.842,9.0,0.0,6.0,0.266666666666667,53.5334,0,0.0,198.112995147705,13.0666666666667,5.915,78.62
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,5.0,0.0,4.0,7.2,1.0,8.0,7.0,0,0,0,1.0,4.0,1,0,2.0,7.0,28.0,0.3166,6.0,0.0,0.0,0.571428571428571,29.8355,0,0.0,104.063997268677,8.0,5.14285714285714,40.13
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,3.0,1.0,2.0,2.66666666666667,1.0,7.0,6.0,0,0,1,1.0,2.0,0,0,1.0,6.0,28.0,1.5574,4.0,0.0,0.0,0.333333333333333,31.2058,0,0.0,88.0649976730347,7.0,2.34375,20.23
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,5.0,1.0,4.0,6.0,1.0,7.0,6.0,0,0,1,1.0,4.0,0,0,1.0,6.0,22.0,1.559,6.0,0.0,0.0,0.666666666666667,31.2278,0,0.0,88.0649976730347,7.0,6.0,20.23
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,3.0,0.0,0.0,5.33333333333333,0.0,6.0,5.0,0,0,0,2.0,2.0,0,0,2.0,5.0,20.0,0.5694,4.0,0.0,0.0,0.4,22.307,0,0.0,80.0419979095459,6.0,3.2,26.3
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,2.0,0.0,2.0,3.0,0.0,6.0,5.0,0,0,0,1.0,1.0,0,0,1.0,5.0,22.0,1.2314,3.0,0.0,0.0,0.2,25.519,0,0.0,76.0539979934692,6.0,2.22222222222222,17.07
+InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,5.0,1.0,0.0,1.8595041322314,1.0,12.0,13.0,0,0,0,1.0,1.0,0,1,1.0,13.0,60.0,2.0004,6.0,2.0,6.0,0.0769230769230769,47.5849,0,0.0,148.123996734619,8.59171597633136,3.80622837370242,17.33
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,7.0,0.0,0.0,3.0,0.0,13.0,13.0,0,1,0,4.0,3.0,0,0,2.0,13.0,60.0,1.9046,8.0,0.0,6.0,0.230769230769231,46.6035,0,0.0,174.090995788574,11.0769230769231,5.0242214532872,72.12
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,5.0,1.0,6.0,4.5,1.0,9.0,8.0,0,0,1,1.0,5.0,0,0,1.0,8.0,32.0,2.1951,6.0,0.0,0.0,0.625,40.3918,0,0.0,112.086997032166,9.0,6.125,20.23
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,10.0,0.0,9.0,12.0,0.0,13.0,12.0,0,0,0,1.0,9.0,0,0,1.0,12.0,48.0,4.1062,11.0,0.0,0.0,0.75,57.908,0,0.0,160.130995750427,13.0,10.0833333333333,17.07
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,6.0,1.0,1.0,2.49307479224377,1.0,12.0,12.0,1,0,0,1.0,2.0,0,0,1.0,12.0,58.0,3.0798,7.0,0.0,6.0,0.166666666666667,51.4238,0,0.0,148.119996070862,10.0833333333333,3.80622837370242,20.23
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,5.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,0,0,0.0,2.0,0,0,0.0,10.0,44.0,3.0684,6.0,0.0,6.0,0.2,46.09,0,1.0,143.551996231079,8.1,4.0,0.0
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,5.0,1.0,0.0,1.97530864197531,1.0,11.0,11.0,1,0,0,2.0,0.0,0,0,2.0,11.0,52.0,2.47308,6.0,0.0,6.0,0.0,58.2558,0,2.0,367.890995979309,9.09090909090909,3.6,44.02
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,4.0,1.0,0.0,2.49307479224377,0.0,12.0,12.0,0,0,0,1.0,1.0,0,0,1.0,12.0,60.0,2.4267,5.0,0.0,6.0,0.0833333333333333,35.8144,0,4.0,174.075994491577,10.0833333333333,3.39506172839506,26.02
+InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,6.0,1.0,1.0,3.48444444444444,1.0,17.0,17.0,1,2,0,5.0,4.0,0,0,1.0,17.0,82.0,3.7685,7.0,0.0,6.0,0.235294117647059,64.4568,0,0.0,228.11899471283,15.0588235294118,6.25,111.87
+InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,6.0,1.0,0.0,2.49307479224377,1.0,12.0,13.0,0,0,0,2.0,2.0,0,1,2.0,13.0,58.0,0.9952,7.0,1.0,6.0,0.153846153846154,45.0881,0,0.0,148.123996734619,8.59171597633136,4.296875,24.39
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,2.0,2.0,0.0,4.0,0.0,4.0,3.0,0,0,0,0.0,1.0,0,0,0.0,3.0,10.0,-2.5298,3.0,0.0,0.0,0.333333333333333,19.7782,0,0.0,52.0359992980957,4.0,3.0,55.28
+InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,9.0,2.0,0.0,3.34710743801653,2.0,21.0,22.0,2,0,0,2.0,2.0,0,0,2.0,22.0,112.0,6.0373,10.0,0.0,12.0,0.0909090909090909,88.3816,0,4.0,353.974990844727,17.3553719008264,6.24567474048443,40.46
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,2.0,0.0,0.0,0.979591836734694,0.0,6.0,6.0,0,0,0,0.0,0.0,0,0,1.0,6.0,26.0,2.5106,3.0,1.0,5.0,0.0,32.019,0,1.0,160.014999389648,4.16666666666667,1.63265306122449,28.24
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,4.0,0.0,0.0,1.75,0.0,10.0,10.0,0,0,0,1.0,0.0,0,0,1.0,10.0,46.0,2.52008,5.0,0.0,6.0,0.0,40.904,0,1.0,145.547996520996,8.1,3.40828402366864,23.79
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.0,0.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,0.0,0,0,0.0,4.0,16.0,2.5017,3.0,0.0,0.0,0.0,25.642,0,3.0,130.380996704102,5.0,2.25,0.0
+InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,8.0,1.0,0.0,3.8109640831758,1.0,15.0,15.0,0,0,1,4.0,3.0,0,0,4.0,15.0,70.0,1.9836,9.0,0.0,6.0,0.2,62.1218,0,0.0,192.132995605469,13.0666666666667,5.915,45.06
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,8.0,0.0,0.0,4.56599286563615,0.0,18.0,18.0,0,0,0,5.0,6.0,0,0,5.0,18.0,86.0,5.3687,9.0,1.0,6.0,0.333333333333333,77.658,0,3.0,339.502995491028,16.0555555555556,6.9632,82.48
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,6.0,1.0,1.0,2.5,0.0,11.0,11.0,0,0,0,2.0,2.0,0,0,2.0,11.0,50.0,1.8615,7.0,0.0,6.0,0.181818181818182,45.4759,0,0.0,138.104996681213,9.09090909090909,4.13265306122449,43.09
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,2.0,1.0,2.0,4.0,1.0,5.0,4.0,0,0,1,1.0,1.0,0,0,1.0,4.0,16.0,0.6347,3.0,0.0,0.0,0.25,21.9238,0,0.0,64.0429983139038,5.0,2.25,20.23
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,8.0,0.0,2.0,9.14285714285714,0.0,10.0,9.0,0,0,0,2.0,7.0,0,0,2.0,9.0,34.0,3.2728,9.0,0.0,0.0,0.777777777777778,55.232,0,0.0,160.22200012207,10.0,9.0,50.6
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,2.0,0.0,0.0,1.33333333333333,0.0,6.0,6.0,0,0,0,1.0,0.0,0,0,1.0,6.0,24.0,1.0816,3.0,1.0,6.0,0.0,24.237,0,0.0,74.0619983673096,4.16666666666667,2.22222222222222,12.89
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,4.0,1.0,3.0,5.33333333333333,0.0,6.0,5.0,0,0,0,0.0,3.0,0,0,0.0,5.0,18.0,0.4185,5.0,0.0,0.0,0.6,29.4141,0,0.0,74.0619983673096,6.0,5.0,27.64
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.0,0.0,0.0,3.0,0.0,6.0,5.0,0,0,0,0.0,2.0,0,0,0.0,5.0,20.0,2.0714,4.0,0.0,0.0,0.4,31.081,0,3.0,142.391996383667,6.0,3.2,0.0
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,6.0,1.0,1.0,2.6508875739645,1.0,10.0,10.0,1,0,0,1.0,2.0,0,0,1.0,10.0,44.0,2.3447,7.0,0.0,6.0,0.2,42.1018,0,0.0,124.097996711731,8.1,4.0,20.23
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,5.0,1.0,0.0,2.57142857142857,1.0,15.0,15.0,1,1,0,5.0,3.0,0,0,3.0,15.0,72.0,2.4072,6.0,0.0,6.0,0.2,56.5683,0,1.0,269.99399471283,13.0666666666667,5.36507936507936,92.35
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,5.0,1.0,0.0,1.97530864197531,1.0,11.0,11.0,1,0,0,2.0,0.0,0,0,2.0,11.0,52.0,2.57068,6.0,0.0,6.0,0.0,42.8418,0,2.0,184.988995552063,9.09090909090909,3.6,44.02
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,7.0,1.0,1.0,3.32409972299169,1.0,13.0,13.0,0,0,1,2.0,2.0,0,0,2.0,13.0,60.0,3.9914,8.0,0.0,6.0,0.153846153846154,56.4768,0,2.0,209.010994911194,11.0769230769231,5.0242214532872,32.59
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,6.0,1.0,5.0,7.2,1.0,8.0,7.0,0,0,1,1.0,5.0,0,0,1.0,7.0,26.0,1.9491,7.0,0.0,0.0,0.714285714285714,35.8448,0,0.0,100.0759973526,8.0,7.0,20.23
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,5.0,0.0,0.0,1.64609053497942,0.0,13.0,14.0,0,0,0,2.0,0.0,0,0,2.0,14.0,68.0,2.0119,6.0,0.0,6.0,0.0,48.86,0,0.0,164.118995666504,9.55102040816327,3.63,34.14
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,3.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,2.9934,4.0,0.0,6.0,0.0,36.462,0,2.0,142.971996307373,6.125,2.52,0.0
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,10.0,1.0,9.0,11.1111111111111,0.0,12.0,11.0,0,0,0,0.0,9.0,0,0,0.0,11.0,42.0,2.7591,11.0,0.0,0.0,0.818181818181818,57.1161,0,0.0,146.127996444702,12.0,11.0,27.64
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,4.0,0.0,0.0,1.75,0.0,10.0,10.0,0,0,0,1.0,1.0,0,0,1.0,10.0,46.0,2.2916,5.0,0.0,6.0,0.1,36.7975,0,2.0,154.526995658875,8.1,3.40828402366864,17.07
+InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,7.0,1.0,7.0,2.48828125,2.0,16.0,16.0,0,0,1,4.0,4.0,1,0,5.0,16.0,78.0,1.6093,8.0,1.0,0.0,0.25,54.7597,0,0.0,208.131995201111,14.0625,5.55765595463138,85.08
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,7.0,0.0,0.0,3.0,0.0,13.0,14.0,0,0,0,1.0,2.0,0,0,1.0,14.0,62.0,3.4789,8.0,0.0,12.0,0.142857142857143,52.958,0,0.0,160.130995750427,9.55102040816327,5.0242214532872,9.23
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,10.0,1.0,4.0,5.48096885813149,0.0,14.0,14.0,0,0,0,2.0,6.0,0,0,2.0,14.0,60.0,3.2279,11.0,0.0,6.0,0.428571428571429,60.4914,0,0.0,174.13799571991,12.0714285714286,7.3125,35.25
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,4.0,1.0,0.0,1.6,1.0,11.0,11.0,1,0,0,1.0,0.0,0,0,1.0,11.0,54.0,4.0058,5.0,0.0,6.0,0.0,48.1468,0,4.0,229.876994132996,9.09090909090909,3.1640625,20.23
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,7.0,0.0,0.0,6.4,0.0,11.0,10.0,0,0,0,4.0,6.0,0,0,4.0,10.0,42.0,0.5027,8.0,0.0,0.0,0.6,37.883,0,0.0,148.072996139526,11.0,6.69421487603306,52.6
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,5.0,1.0,0.0,1.97530864197531,1.0,11.0,11.0,1,0,0,3.0,0.0,0,0,3.0,11.0,52.0,1.27568,6.0,1.0,6.0,0.0,40.0908,0,0.0,140.10099697113,9.09090909090909,3.6,56.91
+InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,7.0,2.0,7.0,3.02972651605232,2.0,16.0,16.0,0,0,2,5.0,4.0,0,0,5.0,16.0,78.0,1.7368,8.0,1.0,0.0,0.25,56.702,0,0.0,208.131995201111,14.0625,5.55765595463138,82.25
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,7.0,0.0,4.0,6.4,0.0,11.0,10.0,0,0,0,2.0,7.0,0,0,2.0,10.0,40.0,2.045,8.0,0.0,0.0,0.7,47.453,0,0.0,138.104996681213,11.0,8.1,20.31
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.0,0.0,0.0,0.0,0.0,4.0,3.0,0,0,0,0.0,0.0,0,0,0.0,3.0,12.0,1.9864,2.0,0.0,0.0,0.0,21.347,0,3.0,118.369997024536,4.0,1.33333333333333,0.0
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,7.0,1.0,0.0,2.99432892249527,1.0,14.0,14.0,1,0,0,3.0,4.0,0,0,3.0,14.0,64.0,2.0509,8.0,0.0,6.0,0.285714285714286,57.0553,0,0.0,178.125995635986,12.0714285714286,5.77777777777778,40.54
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,4.0,0.0,0.0,1.70414201183432,0.0,9.0,9.0,0,0,0,1.0,0.0,0,0,1.0,9.0,40.0,1.86668,5.0,0.0,6.0,0.0,35.894,0,0.0,110.094997406006,7.11111111111111,3.2396694214876,23.79
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,4.0,0.0,0.0,7.2,0.0,8.0,7.0,0,0,0,2.0,3.0,0,0,2.0,7.0,30.0,3.1846,5.0,0.0,0.0,0.428571428571429,45.454,0,0.0,136.200000762939,8.0,3.9375,50.6
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,4.0,2.0,0.0,2.0,2.0,9.0,9.0,0,0,1,2.0,1.0,0,0,2.0,9.0,40.0,1.57,5.0,0.0,6.0,0.111111111111111,35.8995,0,0.0,114.082997322083,7.11111111111111,3.2396694214876,44.08
+InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,6.0,1.0,0.0,3.11418685121107,0.0,12.0,12.0,0,0,0,3.0,3.0,0,0,3.0,12.0,54.0,1.4455,7.0,0.0,6.0,0.25,46.8109,0,0.0,154.103996276855,10.0833333333333,4.88888888888889,52.32
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,13.0,0.0,4.0,7.02551020408163,0.0,20.0,20.0,0,0,0,4.0,10.0,0,0,4.0,20.0,88.0,3.6004,14.0,0.0,6.0,0.5,76.823,0,0.0,256.171993255615,18.05,10.6875,52.6
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,2.0,1.0,0.0,0.979591836734694,1.0,6.0,6.0,0,0,0,1.0,0.0,0,0,1.0,6.0,26.0,0.7181,3.0,1.0,5.0,0.0,23.3247,0,0.0,76.0579986572266,4.16666666666667,1.63265306122449,28.68
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,4.0,0.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,1.0,0,0,1.0,8.0,34.0,1.644,5.0,1.0,6.0,0.125,33.615,0,0.0,98.0839977264404,6.125,3.11111111111111,12.89
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.0,0.0,0.0,3.0,0.0,6.0,5.0,0,0,0,0.0,0.0,0,0,0.0,5.0,22.0,3.0682,3.0,0.0,0.0,0.0,30.438,0,4.0,165.833995819092,6.0,2.22222222222222,0.0
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,7.0,0.0,3.0,3.78698224852071,0.0,11.0,11.0,0,0,0,0.0,4.0,0,0,0.0,11.0,46.0,3.4193,8.0,0.0,6.0,0.363636363636364,49.671,0,0.0,132.12099647522,9.09090909090909,5.625,0.0
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,3.0,1.0,0.0,1.48760330578512,1.0,8.0,8.0,1,0,0,1.0,0.0,0,0,1.0,8.0,36.0,1.7006,4.0,0.0,6.0,0.0,32.8438,0,0.0,100.0759973526,6.125,2.52,20.23
+InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,9.0,2.0,0.0,3.72889417360285,1.0,17.0,18.0,1,0,0,4.0,3.0,0,0,4.0,18.0,84.0,2.1936,10.0,0.0,12.0,0.166666666666667,63.9197,0,0.0,218.146994590759,13.4320987654321,6.25,72.55
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,8.0,0.0,0.0,9.14285714285714,0.0,10.0,9.0,0,0,0,2.0,7.0,0,0,2.0,9.0,34.0,3.2728,9.0,0.0,0.0,0.777777777777778,55.232,0,0.0,160.22200012207,10.0,9.0,50.6
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,5.0,1.0,0.0,4.5,1.0,9.0,8.0,0,0,1,3.0,4.0,0,0,3.0,8.0,34.0,0.0979999999999999,6.0,0.0,0.0,0.5,32.8588,0,0.0,120.062996864319,9.0,4.83950617283951,46.53
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,4.0,1.0,0.0,1.97530864197531,1.0,11.0,11.0,1,0,0,2.0,1.0,0,0,2.0,11.0,52.0,2.7297,5.0,0.0,6.0,0.0909090909090909,48.8943,0,2.0,275.882995605469,9.09090909090909,3.6,37.3
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,4.0,1.0,0.0,1.8,0.0,8.0,8.0,0,0,0,1.0,0.0,0,0,1.0,8.0,36.0,2.0313,5.0,0.0,6.0,0.0,38.5544,0,1.0,165.976997375488,6.125,2.52,26.02
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.0,0.0,0.0,3.0,0.0,6.0,5.0,0,0,0,0.0,1.0,0,0,0.0,5.0,22.0,2.5938,3.0,0.0,0.0,0.2,30.988,0,4.0,165.833995819092,6.0,2.22222222222222,0.0
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,5.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,0,0,1.0,1.0,0,0,1.0,10.0,46.0,2.061,6.0,0.0,6.0,0.1,45.506,0,0.0,122.105997085571,8.1,3.40828402366864,3.24
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,6.0,1.0,0.0,5.53086419753086,1.0,10.0,9.0,0,0,1,5.0,3.0,0,0,5.0,9.0,38.0,1.2432,7.0,0.0,0.0,0.333333333333333,43.6968,0,0.0,152.13399887085,10.0,5.76,79.48
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,5.0,0.0,0.0,2.77777777777778,0.0,12.0,12.0,0,0,0,1.0,2.0,0,0,1.0,12.0,58.0,2.5179,6.0,0.0,6.0,0.166666666666667,36.8315,0,3.0,169.080994606018,10.0833333333333,3.80622837370242,17.07
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,3.0,1.0,0.0,1.48760330578512,1.0,8.0,8.0,1,0,0,1.0,0.0,0,0,1.0,8.0,36.0,2.0456,4.0,0.0,6.0,0.0,33.1168,0,1.0,123.517996788025,6.125,2.52,20.23
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,8.0,0.0,4.0,9.14285714285714,0.0,10.0,9.0,0,0,0,0.0,7.0,0,0,0.0,9.0,34.0,3.699,9.0,0.0,0.0,0.777777777777778,48.096,0,0.0,120.109996795654,10.0,9.0,0.0
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,6.0,0.0,3.0,3.26530612244898,0.0,11.0,11.0,0,0,0,2.0,3.0,0,0,2.0,11.0,48.0,2.0483,7.0,0.0,0.0,0.272727272727273,43.162,0,0.0,140.096996307373,9.09090909090909,4.79289940828402,26.3
+InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,10.0,0.0,0.0,4.5,0.0,19.0,20.0,0,0,0,2.0,4.0,0,0,2.0,20.0,96.0,4.5889,11.0,0.0,12.0,0.2,77.0455,0,0.0,236.184993743896,15.39,6.63520408163265,26.3
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,5.0,0.0,2.0,7.2,0.0,8.0,7.0,0,0,0,2.0,4.0,0,0,2.0,7.0,28.0,1.3496,6.0,0.0,0.0,0.571428571428571,31.541,0,0.0,104.063997268677,8.0,5.14285714285714,26.3
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,4.0,2.0,0.0,1.70414201183432,2.0,9.0,9.0,2,0,0,2.0,0.0,0,0,2.0,9.0,42.0,1.7512,5.0,0.0,6.0,0.0,34.7816,0,1.0,139.516996383667,7.11111111111111,2.72222222222222,40.46
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,4.0,1.0,0.0,1.8,0.0,8.0,8.0,0,0,0,0.0,1.0,0,0,0.0,8.0,34.0,0.4285,5.0,0.0,6.0,0.125,35.1681,0,0.0,98.0839977264404,6.125,3.11111111111111,27.64
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,3.0,1.0,4.0,2.8125,1.0,8.0,7.0,0,0,1,1.0,2.0,0,0,1.0,7.0,32.0,1.6593,4.0,0.0,0.0,0.285714285714286,35.6828,0,0.0,100.0759973526,8.0,3.11111111111111,20.23
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.0,2.0,0.0,4.0,0.0,5.0,4.0,0,0,0,0.0,1.0,0,0,0.0,4.0,16.0,-2.1413,3.0,0.0,0.0,0.25,24.3732,0,0.0,64.0469989776611,5.0,2.25,55.28
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,5.0,0.0,0.0,2.08333333333333,0.0,13.0,13.0,0,0,0,5.0,2.0,0,0,5.0,13.0,62.0,0.2478,6.0,1.0,0.0,0.153846153846154,47.5494,0,0.0,188.166997909546,11.0769230769231,4.48148148148148,72.71
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,5.0,0.0,0.0,1.99111111111111,0.0,10.0,10.0,0,0,0,1.0,1.0,0,0,1.0,10.0,46.0,2.8059,6.0,0.0,6.0,0.1,41.8495,0,2.0,170.981995582581,8.1,3.40828402366864,17.07
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,6.0,1.0,0.0,3.11111111111111,1.0,10.0,10.0,0,0,1,2.0,3.0,0,0,2.0,10.0,42.0,1.0065,7.0,1.0,6.0,0.3,39.6438,0,0.0,126.093997001648,8.1,4.7603305785124,33.12
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.0,0.0,0.0,0.0,0.0,3.0,2.0,0,0,0,0.0,0.0,0,0,0.0,2.0,6.0,1.4215,2.0,0.0,0.0,0.0,16.573,0,2.0,82.9169979095459,3.0,2.0,0.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,6.0,0.0,0.0,7.2,0.0,8.0,7.0,0,0,0,2.0,5.0,0,0,2.0,7.0,26.0,2.4926,7.0,0.0,0.0,0.714285714285714,45.998,0,0.0,136.200000762939,8.0,7.0,50.6
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,4.0,2.0,0.0,3.6734693877551,2.0,8.0,7.0,0,0,1,1.0,4.0,0,1,1.0,7.0,28.0,-1.0966,5.0,0.0,0.0,0.571428571428571,36.1315,0,0.0,102.071997642517,8.0,5.14285714285714,24.67
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,5.0,0.0,0.0,2.28571428571429,0.0,10.0,10.0,0,1,0,2.0,1.0,0,0,0.0,10.0,46.0,2.2571,6.0,0.0,6.0,0.1,35.222,0,1.0,137.068996429443,8.1,3.40828402366864,45.82
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,2.0,0.0,3.0,2.66666666666667,0.0,7.0,6.0,0,0,0,1.0,1.0,0,0,1.0,6.0,30.0,1.6215,3.0,0.0,0.0,0.166666666666667,30.136,0,0.0,88.0649976730347,7.0,1.85185185185185,17.07
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,6.0,0.0,0.0,2.76543209876543,0.0,15.0,15.0,0,0,0,4.0,4.0,0,0,4.0,15.0,70.0,1.915,7.0,0.0,6.0,0.266666666666667,56.1025,0,0.0,196.116994857788,13.0666666666667,5.915,44.76
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,11.0,0.0,10.0,13.0909090909091,0.0,14.0,13.0,0,0,0,1.0,10.0,0,0,1.0,13.0,52.0,4.4963,12.0,0.0,0.0,0.769230769230769,62.525,0,0.0,172.141995429993,14.0,11.0769230769231,17.07
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,4.0,0.0,6.0,5.33333333333333,0.0,6.0,5.0,0,0,0,0.0,3.0,0,0,0.0,5.0,18.0,2.5866,5.0,0.0,0.0,0.6,29.816,0,0.0,72.0659980773926,6.0,5.0,0.0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,4.0,0.0,0.0,1.97530864197531,0.0,11.0,11.0,0,0,0,0.0,1.0,0,0,0.0,11.0,52.0,4.4696,5.0,0.0,6.0,0.0909090909090909,50.909,0,4.0,225.888994216919,9.09090909090909,3.6,0.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.0,1.0,0.0,5.48096885813149,1.0,14.0,13.0,0,0,1,7.0,5.0,0,0,7.0,13.0,58.0,0.3115,8.0,0.0,0.0,0.384615384615385,56.7168,0,0.0,206.161997795105,14.0,7.3125,99.79
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,8.0,0.0,0.0,2.98224852071006,0.0,15.0,16.0,0,0,0,2.0,2.0,0,0,2.0,16.0,74.0,3.0751,9.0,1.0,12.0,0.125,61.8115,0,1.0,254.041995048523,11.484375,5.36507936507936,29.96
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,3.0,0.0,7.0,0.665972944849116,0.0,11.0,12.0,0,0,0,1.0,0.0,0,0,1.0,12.0,66.0,2.4017,4.0,0.0,0.0,0.0,44.236,0,0.0,136.108996391296,7.63888888888889,1.83673469387755,17.07
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,3.0,1.0,0.0,1.5,0.0,7.0,7.0,0,0,0,1.0,0.0,0,0,1.0,7.0,30.0,1.2688,4.0,0.0,6.0,0.0,30.8544,0,0.0,86.072998046875,5.14285714285714,2.34375,26.02
\ No newline at end of file
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
index 83637c7..68dd47c 100644
--- a/cv/data/csv/FHM_topological.csv
+++ b/cv/data/csv/FHM_topological.csv
@@ -1,536 +1,536 @@
-SMILES,khs.tsC,khs.sssGeH,khs.aaaC,ATSc1,VP-2,VCH-3,khs.ssssPb,khs.sGeH3,Kier1,ATSc2,VP-3,VCH-4,khs.aaSe,khs.dSe,MDEO-11,khs.sssAs,Kier2,ATSc3,VP-4,khs.ssNH2,khs.ddC,MDEO-12,Kier3,ATSc4,VP-5,fragC,VCH-5,ATSc5,khs.ssCH2,VP-6,VCH-6,ECCEN,C3SP2,VP-7,SCH-3,VCH-7,C3SP3,MDEN-33,SCH-4,topoShape,khs.ssssBe,WPATH,SCH-5,khs.ssssB,khs.dssSe,C4SP3,C2SP1,khs.ssssC,SCH-6,khs.sssdAs,C2SP2,khs.ssssSi,SCH-7,MDEC-33,C2SP3,MDEC-34,khs.dO,khs.tCH,khs.sF,khs.aasC,khs.dCH2,khs.ssSe,VAdjMat,khs.sPbH3,khs.sNH2,khs.ssSnH2,VC-3,khs.ssBe,khs.sSH,khs.ssssSn,khs.sNH3,khs.sI,VC-4,khs.sssNH,MDEN-11,khs.dS,khs.sSnH3,VC-5,MDEN-12,MDEO-22,khs.dssC,VC-6,MDEN-13,khs.sCH3,khs.ssPbH2,khs.aaNH,khs.sPH2,khs.ssPH,geomShape,khs.dNH,MDEC-11,ATSm1,MDEC-12,ATSm2,khs.sssCH,khs.ssssN,khs.ssBH,ATSp1,MDEC-13,ATSm3,khs.sAsH2,khs.sssB,ATSp2,MDEC-14,khs.sBr,ATSm4,khs.ddssSe,C1SP1,ATSm5,khs.aaCH,khs.aasN,ATSp3,PetitjeanNumber,C1SP2,MDEC-44,khs.sssSnH,khs.sssssAs,ATSp4,khs.ddsN,khs.dsN,C1SP3,WPOL,khs.sSeH,ATSp5,khs.ssSiH2,khs.ssAsH,khs.aaN,khs.sSiH3,VPC-4,khs.aaO,TopoPSA,VPC-5,MDEN-22,khs.sCl,khs.sssssP,khs.dsCH,khs.ssNH,khs.ssO,SP-0,VPC-6,MDEN-23,khs.sssPbH,SC-3,SP-1,Zagreb,khs.ddssS,khs.aaS,SC-4,khs.sLi,SP-2,khs.dsssP,SC-5,SP-3,MDEC-22,khs.ssS,SC-6,SPC-4,khs.sssSiH,SP-4,khs.tN,MDEC-23,khs.dssS,SPC-5,SP-5,khs.sssN,VP-0,MDEC-24,khs.ssssGe,khs.ssGeH2,SPC-6,SP-6,VP-1,SP-7,khs.sssP,khs.sOH
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,,0.0,0.015455124899745,4.15954303741455,0.0,,,11.0769233703613,-0.00742755923420191,2.4175922870636,0.0,,,0.0,,4.48148155212402,0.00429212581366301,1.60858237743378,0.0,0.0,0.0,2.47933888435364,-0.00341051910072565,0.859116733074188,868.010009765625,0.0,-0.00165036402177066,0.0,0.473373651504517,0.0240562614053488,119.0,2.0,0.191298648715019,0.0,0.0416666679084301,2.0,0.0,0.0,1.0,0.0,234.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,4.0,,0.146608799695969,5.67623996734619,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,1.0,,0.816185712814331,0.0,,,0.0,,0.0,0.0,0.0,,,0.214779183268547,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,,,0.574114501476288,0.0,1.44224953651428,13.3599882125854,3.06523776054382,13.1661853790283,2.0,,0.0,847.81689453125,7.67703914642334,18.3323707580566,,0.0,948.015991210938,0.0,,19.6647415161133,,0.0,16.8309268951416,3.0,0.0,1260.35021972656,0.5,0.0,0.0,,,1231.07763671875,0.0,0.0,4.0,19.0,,890.813903808594,,,0.0,,1.39779186248779,,26.0200004577637,1.62147402763367,0.0,,,0.0,0.0,,10.0080718994141,1.6768753528595,0.0,,1.13128232955933,6.03658103942871,62.0,,,0.0,0.0,5.60576343536377,,0.429300367832184,4.13821697235107,2.38110160827637,,0.0,2.51677393913269,,3.31346035003662,0.0,6.5518536567688,,3.77983808517456,1.93341875076294,0.0,8.96410179138184,0.0,,,4.35032272338867,1.08348917961121,4.91944360733032,0.54997193813324,,
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,2.0,0.0,2.34715056419373,0.0,0.0,0.0,6.69421482086182,0.0,1.65868926048279,0.0,0.0,0.0,0.0,0.0,2.93877553939819,0.0,1.13290584087372,0.0,0.0,0.0,1.38271605968475,0.0,0.756600141525269,271.0,0.0,0.0,0.0,0.303561210632324,0.0555555559694767,90.0,2.0,0.153877794742584,0.0,0.0641500279307365,0.0,0.0,0.0,0.666666686534882,0.0,109.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,8.0,0.0,0.235702261328697,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.846294403076172,0.0,0.0,10.0,0.0,11.0,0.0,0.0,0.0,575.871765136719,0.0,14.0,0.0,0.0,650.17529296875,0.0,0.0,12.0,0.0,0.0,6.0,8.0,0.0,835.183166503906,0.400000005960464,0.0,0.0,0.0,0.0,681.418579101562,0.0,0.0,0.0,12.0,0.0,303.666290283203,0.0,0.0,0.0,0.0,0.38490018248558,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,6.81155490875244,0.513200223445892,0.0,0.0,0.333333343267441,4.96632671356201,50.0,0.0,0.0,0.0,0.0,4.08907318115234,0.0,0.0833333358168602,3.46632647514343,11.6786317825317,0.0,0.0,0.942809045314789,0.0,2.85758924484253,0.0,8.59655952453613,0.0,1.5,2.31649661064148,0.0,5.61880207061768,0.0,0.0,0.0,1.88561809062958,1.14011943340302,3.40470051765442,0.70412415266037,0.0,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,,0.0,0.276212781667709,7.37605953216553,0.0,,,16.3718814849854,-0.0928479954600334,4.25868463516235,0.0,,,0.0,,6.01171875,-0.105688974261284,2.78280520439148,0.0,0.0,0.0,3.27662110328674,0.0800458118319511,1.83735752105713,520.059997558594,0.0,0.043412908911705,0.0,1.0295535326004,0.0555555559694767,301.0,2.0,0.785712778568268,0.0,0.0907718539237976,1.0,0.0,0.0,1.0,0.0,744.0,0.0,0.0,,0.0,0.0,2.0,0.16666667163372,,10.0,,0.25,1.53261888027191,0.0,3.18108296394348,,0.0,,4.0,0.0,,5.32192802429199,,0.0,,2.46805334091187,0.0,,,0.0,,0.392416596412659,0.0,0.0,,,0.788515388965607,0.0,0.0,0.0,0.380554795265198,0.0,0.0,,0.0,,,0.652080416679382,0.0,0.0,59.3382377624512,0.0,31.0907783508301,0.0,0.0,0.0,1788.92126464844,0.0,69.7966995239258,,0.0,2118.89111328125,0.0,,64.6417007446289,,0.0,60.6526908874512,8.0,0.0,3077.27563476562,0.5,0.0,1.0,,,3252.53540039062,0.0,0.0,1.0,35.0,,2800.99780273438,,,0.0,,3.2610764503479,,20.2299995422363,4.27517080307007,0.0,,,0.0,0.0,,14.9662551879883,5.03488159179688,0.0,,2.65470051765442,9.24803733825684,106.0,,,0.333333343267441,0.0,9.4462833404541,,1.51036298274994,7.34388542175293,8.69190216064453,,0.705341815948486,5.67183017730713,,5.27759647369385,0.0,12.3619976043701,,8.12655830383301,4.07032012939453,0.0,13.7354831695557,5.49271249771118,,,11.0436019897461,2.62091851234436,7.45107460021973,1.85684418678284,,1.0
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,0.0,0.0,0.0292395427823067,3.24974751472473,0.0,0.0,0.0,9.0,-0.011964843608439,2.04791855812073,0.0,0.0,0.0,0.0,0.0,8.0,-0.0024591232649982,1.27132034301758,0.0,0.0,0.0,8.0,-0.000189749858691357,0.773959219455719,553.010009765625,0.0,-5.97926509726676e-06,7.0,0.458883464336395,0.0,96.0,0.0,0.261979609727859,0.0,0.0,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.747771799564362,0.0,0.0,52.2580909729004,2.07099652290344,13.6526756286621,0.0,0.0,0.0,458.41357421875,0.0,12.6526756286621,0.0,0.0,421.990631103516,0.0,1.0,11.6526756286621,0.0,0.0,10.6526756286621,0.0,0.0,366.785461425781,0.5,0.0,0.0,0.0,0.0,310.006652832031,0.0,0.0,2.0,6.0,0.0,252.537536621094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.94974756240845,0.0,0.0,0.0,0.0,4.41421365737915,30.0,0.0,0.0,0.0,0.0,2.76776695251465,0.0,0.0,1.70710682868958,9.33325862884521,0.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,0.0,0.0,0.603553414344788,0.0,7.91370868682861,0.0,0.0,0.0,0.0,0.338388353586197,5.09583711624146,0.176776692271233,0.0,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,,0.0,0.254011958837509,2.118079662323,0.0,,,10.0833330154419,-0.0572173036634922,1.33477747440338,0.0,,,1.31556057929993,,4.296875,0.0199058409780264,0.802576720714569,0.0,0.0,0.0,2.49307489395142,-0.0163180157542229,0.437486439943314,157.050003051758,0.0,-0.195209011435509,0.0,0.160906478762627,0.0240562614053488,108.0,1.0,0.0395117923617363,0.0,0.0354054644703865,0.0,0.0,0.0,1.0,0.0,191.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.155437618494034,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.58496236801147,,0.0,,0.259686440229416,0.0,,,0.0,,0.0,,0.0,,,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.593384027481079,0.0,0.0,15.4578638076782,0.0,13.9373016357422,0.0,,0.0,481.136322021484,0.0,18.7672996520996,,0.0,542.975708007812,0.0,,19.1552925109863,,0.0,17.0405712127686,3.0,,703.291687011719,0.5,1.0,0.0,,,630.570190429688,,,0.0,16.0,,384.719879150391,,,,,0.446027129888535,,71.4400024414062,0.499379187822342,0.0,,,1.0,0.0,,9.13782787322998,0.447219699621201,0.0,,0.924757897853851,5.64706563949585,56.0,,,0.0,0.0,4.99442386627197,,0.20412415266037,3.68409848213196,2.62074136734009,,0.0,1.83675169944763,,2.86921977996826,,7.48569059371948,,2.6833279132843,2.07458186149597,,5.92857313156128,0.0,,,3.34901905059814,1.12707018852234,3.07477331161499,0.349179059267044,,
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,,0.0,0.415953427553177,3.77830338478088,0.0,,,13.4320983886719,-0.294875830411911,2.96345019340515,0.0,,,0.75,,5.32544374465942,0.26962611079216,1.9982715845108,0.0,0.0,0.0,2.29072308540344,-0.326041221618652,1.08343553543091,628.049987792969,0.0,0.146636709570885,1.0,0.519090533256531,0.0445750132203102,210.0,1.0,0.242734625935555,0.0,0.0474097840487957,0.0,0.0,0.0,1.0,0.0,458.0,0.0,0.0,,1.0,0.0,1.0,0.150174587965012,,5.0,,0.25716707110405,2.67269611358643,1.0,3.03934264183044,,0.0,,1.0,0.0,,5.08746290206909,,0.0,,0.551823198795319,0.0,,,0.0,,0.0441941730678082,,0.0,,,0.175469577312469,0.0,0.0,3.0,0.0324090607464314,0.0,1.0,,,,,0.65050858259201,0.0,0.0,20.0433826446533,1.63976919651031,19.6610164642334,0.0,,0.0,1080.85302734375,1.17348229885101,29.570405960083,,0.0,1282.33203125,0.5,,35.3180313110352,,0.0,35.7520942687988,5.0,,1854.34838867188,0.5,2.0,0.0,,,2014.71813964844,,,1.0,31.0,,1560.09875488281,,,,,1.46950852870941,,82.25,2.1247763633728,0.5,,,0.0,0.0,,12.4662551879883,1.86323297023773,0.0,,1.29103946685791,8.10822582244873,88.0,,,0.0680413842201233,0.0,7.17953109741211,,0.635379731655121,6.324462890625,6.94562911987305,,0.130245730280876,3.75820827484131,,5.65824890136719,,7.5181999206543,,7.24003458023071,3.53914260864258,,9.29096126556396,2.62074136734009,,,8.61607551574707,2.31121063232422,5.26710891723633,1.17533838748932,,
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,,0.0,0.0568943209946156,2.12151169776917,0.0,,,8.10000038146973,-0.0203997883945704,1.35586738586426,0.0,,,0.0,,4.0,-4.73992258775979e-05,0.838941693305969,0.0,0.0,0.0,2.28571438789368,-0.0117712048813701,0.481691300868988,310.010009765625,0.0,0.00307098194025457,1.0,0.1582852602005,0.0277777779847383,90.0,1.0,0.0613909624516964,0.0,0.0320644564926624,0.0,0.0,0.0,1.0,0.0,121.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.142258897423744,1.0,1.0,0.0,,0.0,,2.0,1.0,,4.32192802429199,,0.0,,0.166611790657043,0.0,,,0.0,,0.0,,0.0,,,0.0263523142784834,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.753799796104431,,0.0,10.7744693756104,1.84057867527008,10.3320922851562,0.0,,0.0,500.467834472656,0.577350258827209,12.6641836166382,,0.0,534.588684082031,0.0,,11.9962759017944,,0.0,7.66418409347534,4.0,,637.192199707031,0.5,1.0,0.0,,,541.065551757812,,,0.0,11.0,,300.1474609375,,,,,0.342599391937256,,20.2299995422363,0.38172909617424,0.0,,,1.0,,,7.39734125137329,0.344208955764771,0.0,,0.402368932962418,4.8425350189209,44.0,,,0.0,0.0,3.81049561500549,,0.117851130664349,2.94858479499817,6.63197565078735,,0.0,1.02022004127502,,2.19270539283752,,6.4474196434021,,1.35947573184967,1.5618349313736,,5.74817848205566,0.0,,,1.58925569057465,0.601007580757141,3.22100710868835,0.27335324883461,,
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,,0.0,0.343913793563843,2.27802586555481,0.0,,,10.0833330154419,-0.139459997415543,1.41978800296783,0.0,,,0.16666667163372,,4.88888883590698,-0.0706979557871819,0.875136196613312,0.0,0.0,0.516397774219513,2.77777767181396,0.0953141078352928,0.547721326351166,352.029998779297,0.0,-0.104221865534782,1.0,0.222697079181671,0.0240562614053488,126.0,1.0,0.0763129368424416,0.0,0.0344681032001972,0.0,0.0,0.0,0.75,0.0,202.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.164266422390938,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.58496236801147,,0.0,,0.219700336456299,0.0,,,0.0,,0.0,,0.0,,,0.0152145158499479,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.797283291816711,0.0,0.0,14.3234071731567,1.34123075008392,13.3283681869507,0.0,,0.0,538.579895019531,0.766309440135956,16.9925518035889,,0.0,590.96435546875,0.0,,17.7670211791992,,0.0,12.9925518035889,3.0,,740.329162597656,0.428571432828903,1.0,0.0,,,674.451782226562,,,2.0,15.0,,434.857788085938,,,,,0.375342160463333,,46.5299987792969,0.423247992992401,0.0,,,1.0,0.0,,8.97469139099121,0.444397449493408,0.0,,0.606493055820465,5.77438688278198,54.0,,,0.0,0.0,4.61336469650269,,0.117851130664349,3.70789361000061,3.68599390983582,,0.0,1.46490681171417,,2.6565580368042,,7.94417858123779,,1.89699304103851,2.108154296875,,6.78021812438965,0.0,,,2.52574181556702,1.16717576980591,3.68592405319214,0.484883576631546,,
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,0.0,0.0,0.0754449218511581,2.29183387756348,0.0,0.0,0.0,5.14285707473755,-0.023737970739603,1.57469546794891,0.0,0.0,0.0,0.0,0.0,2.34375,-0.0129378978163004,1.0810387134552,0.0,0.0,0.0,1.5,-0.00100534723605961,0.741471886634827,319.010009765625,0.0,-4.12444060202688e-05,5.0,0.0912870913743973,0.102062076330185,45.0,0.0,0.0,0.0,0.0456435456871986,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.102062076330185,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.478681206703186,0.0,0.0,7.77446889877319,0.0,7.33209180831909,1.0,0.0,0.0,296.036651611328,0.0,8.66418361663818,0.0,0.0,306.966735839844,0.0,0.0,5.66418409347534,0.0,0.0,1.33209192752838,0.0,0.0,337.466003417969,0.25,0.0,0.0,0.0,0.0,199.294494628906,0.0,0.0,0.0,5.0,0.0,30.8566970825195,0.0,0.0,0.0,0.0,0.182574182748795,0.0,20.2299995422363,0.193649172782898,0.0,0.0,0.0,0.0,0.0,0.0,5.11288404464722,0.182574182748795,0.0,0.0,0.288675129413605,3.3938467502594,30.0,0.0,0.0,0.0,0.0,2.74318218231201,0.0,0.0,1.89384686946869,6.08364343643188,0.0,0.0,0.40824830532074,0.0,1.30671286582947,0.0,3.04182171821594,0.0,0.433012694120407,0.901047587394714,0.0,4.56009769439697,0.0,0.0,0.0,0.40824830532074,0.20412415266037,3.0746955871582,0.0,0.0,1.0
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,,0.0,0.162755757570267,2.10583806037903,0.0,,,7.11111116409302,-0.0641821697354317,1.25806415081024,0.0,,,0.0,,3.23966932296753,-0.011807625181973,0.66733592748642,0.0,0.0,0.0,2.0,0.00860602036118507,0.479723811149597,124.019996643066,0.0,0.00501632550731301,0.0,0.162293091416359,0.0277777779847383,77.0,1.0,0.0130945695564151,0.0,0.0475345477461815,0.0,0.0,0.0,1.0,0.0,90.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.285207271575928,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.699293315410614,0.0,0.0,17.4872226715088,0.0,11.2838296890259,0.0,,0.0,442.905914306641,0.0,15.2355670928955,,0.0,476.026092529297,0.0,,13.5676584243774,,0.0,6.61592149734497,4.0,,565.161804199219,0.5,1.0,0.0,,,414.021270751953,,,0.0,9.0,,154.834548950195,,,,,0.368612706661224,,17.0699996948242,0.305094510316849,0.0,,,1.0,0.0,,6.69023466110229,0.338806807994843,0.0,,0.492799282073975,4.3256983757019,40.0,,,0.0,0.0,3.53414583206177,,0.0,2.7127788066864,4.88359355926514,,0.0,0.901047587394714,,1.73736357688904,,6.59753942489624,,0.937443673610687,1.37377345561981,,5.42889308929443,0.0,,,1.06903564929962,0.686886727809906,2.91269135475159,0.117851130664349,,
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,,0.0,0.00778403365984559,4.5022759437561,0.0,,,10.5155553817749,-7.53078056732193e-05,3.4992253780365,0.0,,,0.0,,5.77777767181396,-0.0047908453270793,2.48962092399597,0.0,0.0,0.0,3.59183669090271,-0.000177898575202562,1.80199110507965,443.019989013672,0.0,0.000870581716299057,0.0,1.03439390659332,0.0641500279307365,212.0,0.0,0.643533170223236,0.0,0.067998893558979,0.0,0.0,0.0,0.800000011920929,0.0,343.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,12.0,,0.144337564706802,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.80735492706299,,0.0,,0.35333263874054,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.44621479511261,0.0,0.0,26.2555065155029,0.0,24.4673233032227,0.0,,0.0,1181.72241210938,0.0,28.0187110900879,,0.0,1296.48864746094,0.0,,28.3582820892334,,0.0,20.0187110900879,10.0,,1554.90222167969,0.444444447755814,0.0,0.0,,,1333.18139648438,,0.0,0.0,15.0,,926.999145507812,,,0.0,,0.782525181770325,,50.5999984741211,0.973070681095123,0.0,,,0.0,0.0,,9.63998222351074,0.954155564308167,0.0,,0.40824830532074,6.94948959350586,66.0,,,0.0,0.0,5.58542203903198,,0.0,4.43265295028687,12.7378730773926,,0.0,0.866025388240814,,3.42303419113159,0.0,7.16293048858643,,1.18728744983673,2.70790815353394,0.0,8.89349842071533,0.0,,,1.33742988109589,1.28445708751678,6.00496053695679,0.870790839195251,,
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,0.0,0.0,0.0790878608822823,1.53037548065186,0.0,0.0,0.0,5.14285707473755,-0.045289009809494,0.809419989585876,0.0,0.0,0.0,0.0,0.0,2.34375,0.00784213375300169,0.448139190673828,0.0,0.0,0.0,1.5,-0.00532555440440774,0.235137492418289,154.009994506836,0.0,0.00322850118391216,0.0,0.0496903993189335,0.0248451996594667,45.0,1.0,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,2.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.692720949649811,0.0,0.0,7.35998821258545,1.51967132091522,7.33237028121948,0.0,0.0,0.0,285.550262451172,1.0,8.33237075805664,0.0,0.0,294.057678222656,0.0,0.0,5.33237028121948,0.0,0.0,1.0,4.0,0.0,326.683502197266,0.25,2.0,0.0,0.0,0.0,195.449951171875,0.0,0.0,1.0,5.0,0.0,34.0589179992676,0.0,0.0,1.0,0.0,0.17076064646244,0.0,12.8900003433228,0.141621857881546,0.0,0.0,0.0,0.0,0.0,0.0,5.11288404464722,0.099380798637867,0.0,0.0,0.288675129413605,3.3938467502594,30.0,0.0,0.0,0.0,0.0,2.74318218231201,0.0,0.0,1.89384686946869,3.53277564048767,0.0,0.0,0.40824830532074,0.0,1.30671286582947,0.0,2.55577230453491,0.0,0.433012694120407,0.901047587394714,0.0,4.25661468505859,0.0,0.0,0.0,0.40824830532074,0.20412415266037,2.26041460037231,0.0,0.0,0.0
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,0.130238905549049,2.96502661705017,0.0,0.0,0.0,9.0,-0.101551689207554,2.19974064826965,0.0,0.0,0.0,0.0,0.0,3.92000007629395,0.0528423488140106,1.01717698574066,0.0,0.0,0.0,2.38016533851624,-0.0143275251612067,0.593535959720612,184.029998779297,0.0,-0.0020825860556215,0.0,0.193590745329857,0.0453609228134155,-1179869184.0,0.0,0.0514344498515129,0.0,0.0967953726649284,0.0,0.0,0.0,999.0009765625,0.0,8000000000.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.16666667163372,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.502963483333588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.154303357005119,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,,0.0,0.0,127.711402893066,1.3731781244278,10.4502935409546,0.0,0.0,0.0,414.335418701172,0.5,14.7263803482056,0.0,0.0,405.963470458984,0.0,0.0,14.0213975906372,0.0,0.0,3.95173740386963,4.0,1.0,484.187622070312,0.999000012874603,0.0,0.0,0.0,0.0,342.791625976562,0.0,0.0,2.0,8.0,0.0,74.2046737670898,0.0,0.0,1.0,0.0,1.11529469490051,0.0,0.0,0.811570227146149,0.0,1.0,0.0,0.0,0.0,0.0,5.98312759399414,0.743529796600342,0.0,0.0,0.471404522657394,3.80453038215637,36.0,0.0,0.0,0.0,0.0,3.23902487754822,0.0,0.16666667163372,2.54033637046814,3.96540641784668,0.0,0.0,1.13807117938995,0.0,1.50166130065918,0.0,2.14913988113403,0.0,1.04044008255005,1.02437734603882,0.0,8.10499858856201,0.0,0.0,0.0,1.13807117938995,0.333333343267441,3.55177116394043,0.0833333358168602,0.0,0.0
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,,0.0,0.245297655463219,1.88512098789215,0.0,,,8.10000038146973,-0.0937759652733803,1.10322093963623,0.0,,,0.0,,4.76033067703247,-0.108415715396404,0.680214941501617,0.0,0.0,0.333333343267441,3.11111116409302,0.0994012281298637,0.414112567901611,310.019989013672,0.0,-0.00924781616777182,2.0,0.127976894378662,0.0320750139653683,107.0,0.0,0.0587671883404255,0.0,0.0130945695564151,0.0,0.0,0.0,0.75,0.0,133.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.0721687823534012,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.32192802429199,,0.0,,0.0680413842201233,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.831319272518158,0.0,0.0,11.5489377975464,0.0,10.9962759017944,0.0,,0.0,410.590240478516,0.0,12.3283681869507,,0.0,430.084625244141,0.0,,10.4386529922485,,0.0,6.66418409347534,5.0,,482.756378173828,0.428571432828903,0.0,0.0,,,381.728149414062,,,2.0,9.0,,228.256210327148,,,,,0.126679942011833,,29.4599990844727,0.157617628574371,0.0,,,0.0,0.0,,7.23420429229736,0.138951525092125,0.0,,0.20412415266037,4.93185186386108,42.0,,,0.0,0.0,3.64626431465149,,0.0,2.69067072868347,8.36400413513184,,0.0,0.433012694120407,,1.96861410140991,,3.79983568191528,,0.61237245798111,1.51341998577118,,5.65642690658569,0.0,,,0.679412364959717,0.637136876583099,3.2197105884552,0.348461717367172,,
-InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,0.0,0.0,1.10208320617676,6.26254415512085,0.0,0.0,0.0,26.0,-0.837706208229065,3.73256421089172,0.0,0.0,0.0,0.0,0.0,19.7530860900879,0.350542187690735,2.06110692024231,0.0,0.0,1.89736664295197,18.1728401184082,0.190811038017273,1.20912551879883,3446.080078125,0.0,-0.865942060947418,15.0,0.714866280555725,0.0,593.0,0.0,0.387459248304367,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2221.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.70043992996216,0.0,0.0,0.0,0.182665541768074,0.0,0.0,0.0,0.0,0.0,0.0186432246118784,0.0,0.0,0.0,0.0,0.0,0.0,3.63291311264038,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.785784542560577,0.0,0.1875,37.0716972351074,5.92270755767822,37.7298355102539,0.0,0.0,0.0,924.474060058594,0.0,39.3721618652344,0.0,0.0,914.166259765625,0.0,0.0,38.0450286865234,0.0,0.0,39.2871360778809,0.0,0.0,939.019348144531,0.5,0.0,0.0,0.0,0.0,936.070983886719,0.0,0.0,12.0,27.0,0.0,933.927307128906,0.0,0.0,0.0,0.0,0.290619105100632,0.0,82.2600021362305,0.3820461332798,0.0,0.0,0.0,0.0,0.0,6.0,19.3492431640625,0.305605411529541,0.0,0.0,0.926776707172394,12.6819801330566,104.0,0.0,0.0,0.176776692271233,0.0,9.3639612197876,1.0,0.0,6.40165042877197,17.7129859924316,0.0,0.0,1.43566012382507,0.0,4.37132024765015,0.0,0.0,0.0,2.03033018112183,2.98115539550781,0.0,17.1354961395264,0.0,0.0,0.0,1.88832521438599,2.03033018112183,10.3153896331787,1.38074266910553,0.0,0.0
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,,0.0,0.443446218967438,2.22573184967041,0.0,,,10.0833330154419,-0.215441599488258,1.56761157512665,0.0,,,0.0,,4.88888883590698,-0.00253133801743388,0.915802180767059,0.0,0.0,0.40824830532074,2.49307489395142,-0.116136096417904,0.543842554092407,352.029998779297,0.0,0.253804117441177,0.0,0.241511642932892,0.0240562614053488,122.0,1.0,0.0851461440324783,0.0,0.0335307456552982,0.0,0.0,0.0,0.75,0.0,198.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.144337564706802,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.58496236801147,,0.0,,0.210300281643867,0.0,,,0.0,,0.0,,0.0,,,0.0196418557316065,0.0,0.25,0.0,0.0,0.0,2.0,,,,,0.689739942550659,,0.16666667163372,14.3234071731567,2.05947661399841,13.6604595184326,0.0,,0.0,544.865600585938,1.91031968593597,16.6604595184326,,0.0,602.513793945312,0.0,,18.3246440887451,,0.0,14.8773059844971,3.0,,766.81103515625,0.428571432828903,1.0,0.0,,,719.283264160156,,,0.0,16.0,,447.932495117188,,,,,0.462041944265366,,35.5299987792969,0.520306885242462,0.0,,,1.0,,,8.97469139099121,0.471386075019836,0.0,,0.537457466125488,5.81239175796509,54.0,,,0.0,0.0,4.4239821434021,,0.0833333358168602,3.87456035614014,2.7494592666626,,0.0,1.4851268529892,,2.83218264579773,,7.30836629867554,,2.15966129302979,2.06467866897583,,7.03414583206177,0.0,,,2.48246502876282,1.19622039794922,3.48715615272522,0.570295572280884,,
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.0,0.292480915784836,5.55798292160034,0.0,0.0,0.0,8.0,-0.109680347144604,2.89285707473755,0.0,0.0,0.0,0.0,0.0,1.75,-0.146240457892418,0.0,0.0,0.0,0.0,2.22222232818604,0.109680347144604,0.0,7.05999994277954,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,58.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.38643431663513,0.0,0.0,0.0,0.0,0.0,0.728931486606598,0.0,0.0,0.0,0.0,3.7193877696991,0.0,0.0,0.0,2.81159281730652,0.0,0.0,0.0,0.0,0.0,0.0,0.592920899391174,0.0,0.0,54.2765197753906,0.0,18.7104244232178,0.0,0.0,0.0,708.911071777344,0.0,69.986946105957,0.0,0.0,771.783020019531,0.0,0.0,78.4147796630859,0.0,0.0,0.0,0.0,0.0,998.993408203125,0.333333343267441,0.0,1.0,0.0,0.0,581.665893554688,0.0,0.0,2.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,6.56038331985474,0.0,0.0,2.47959184646606,0.0,6.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,2.5,3.25,38.0,0.0,0.0,0.5,0.0,4.5,0.0,2.25,2.25,0.0,0.0,1.5,4.5,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,7.80336046218872,0.0,0.0,0.0,0.0,0.0,3.65168023109436,0.0,0.0,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,0.0,0.0,0.504469215869904,2.48267984390259,0.0,0.0,0.0,10.0,-0.111231498420238,1.08977091312408,0.0,0.0,0.0,0.0,0.0,2.55999994277954,-0.275249153375626,0.267012894153595,0.0,0.0,0.0,1.99111115932465,0.0797630771994591,0.0,199.050003051758,0.0,0.0544829741120338,0.0,0.0,0.0,55.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,108.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.41421353816986,0.0,0.0,4.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.924515426158905,0.0,0.0,0.0,0.0,0.0,0.132423058152199,0.0,0.0,0.0,0.0,0.295835375785828,0.0,0.0,0.0,0.106775015592575,0.0,2.0,0.0,0.0,0.0,0.0,0.538465738296509,0.0,0.5,16.7826461791992,0.0,11.6592321395874,1.0,0.0,0.0,254.938232421875,0.666666686534882,22.4910755157471,0.0,0.0,276.4599609375,2.82842707633972,0.0,27.04514503479,0.0,0.0,10.5413064956665,0.0,0.0,383.960540771484,0.5,0.0,1.0,0.0,0.0,298.736053466797,0.0,0.0,3.0,15.0,0.0,101.58854675293,0.0,0.0,0.0,0.0,1.15130972862244,0.0,20.2299995422363,0.674115240573883,0.0,0.0,0.0,0.0,0.0,0.0,8.57735061645508,0.282251864671707,0.0,0.0,2.36602544784546,4.19337558746338,48.0,0.0,0.0,0.394337564706802,0.0,5.12638854980469,0.0,2.19337558746338,3.37638831138611,0.0,0.0,1.11602544784546,5.4254264831543,0.0,0.866025388240814,0.0,0.0,0.0,4.39711427688599,0.0,0.0,5.53642177581787,0.0,0.0,0.0,3.31976413726807,0.0,2.57668209075928,0.0,0.0,1.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,,0.0,0.0542099289596081,6.70864915847778,0.0,,,14.0625,-0.022729180753231,2.8702826499939,0.0,,,0.0,,4.34911251068115,0.00218277052044868,1.92223536968231,0.0,0.0,0.0,3.25,-0.00586500903591514,1.46375644207001,1360.01000976562,0.0,0.00385320861823857,0.0,0.662971496582031,0.020833333954215,154.0,3.0,0.305070132017136,0.0,0.050983615219593,0.0,0.0,0.0,0.5,0.0,392.0,0.0,0.0,,2.0,0.0,2.0,0.0555555559694767,,3.0,,0.16666667163372,3.53277564048767,0.0,3.88393425941467,0.0,0.0,0.0,4.0,0.0,,5.0,,0.0,,2.86690592765808,0.0,,,0.0,,0.5,0.0,0.0,,,0.465287566184998,0.0,0.0,0.0,0.144337564706802,0.0,7.0,,0.0,,,0.824921488761902,0.0,5.04674816131592,16.7744693756104,3.97268962860107,16.3320922851562,0.0,0.0,0.0,1162.05151367188,9.26410293579102,26.6641845703125,,0.0,1343.06982421875,5.76183605194092,,26.3283672332764,,0.0,27.3246440887451,2.0,0.0,1959.61437988281,0.333333343267441,0.0,0.25,,,1870.52038574219,0.0,0.0,7.0,25.0,,1646.66882324219,,,0.0,,2.54504346847534,0.0,20.2299995422363,3.04190325737,0.0,,,0.0,0.0,0.0,12.723614692688,4.01235008239746,0.0,,3.44887828826904,7.03171062469482,84.0,,,0.577350258827209,0.0,8.38072967529297,,0.843189537525177,4.80670404434204,0.5,,0.235702261328697,4.23766851425171,,3.95738744735718,0.0,5.11154460906982,,6.63111352920532,3.03390645980835,0.0,11.6019144058228,1.41421353816986,,,9.66980648040771,1.39334714412689,5.8783073425293,0.768928706645966,,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,,0.0,0.121545106172562,1.48871433734894,0.0,,,6.125,-0.0249763056635857,0.881731867790222,0.0,,,0.333333343267441,,2.51999998092651,-0.0598856881260872,0.464163094758987,,0.0,0.0,1.48760330677032,0.0249763056635857,0.259390205144882,140.020004272461,0.0,-0.000886865018401295,0.0,0.0496903993189335,0.0277777779847383,54.0,0.0,0.00555555569007993,0.0,0.0248451996594667,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,,,0.129099443554878,0.0,,,0.0,,0.0,,0.0,,,0.0166666675359011,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.462202519178391,,0.0,9.54893779754639,0.0,8.66418361663818,0.0,,0.0,310.432037353516,0.0,11.3283681869507,,0.0,331.359985351562,0.0,,10.1028366088867,,0.0,2.66418385505676,4.0,,393.240386962891,0.25,0.0,0.0,,,277.594329833984,,,0.0,8.0,,60.4979057312012,,,,,0.206806227564812,,40.4599990844727,0.16243277490139,0.0,,,0.0,,,5.98312759399414,0.137870818376541,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,,4.29827976226807,,1.04044008255005,1.02437734603882,,4.20382833480835,0.0,,,1.13807117938995,0.333333343267441,2.27456378936768,0.0833333358168602,,
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,,0.0,0.155389010906219,2.75966572761536,0.0,,,9.09090900421143,-0.0541837848722935,1.8295065164566,0.0,,,0.0,,3.59999990463257,0.0290083233267069,1.30049479007721,0.0,0.0,0.0,1.9753086566925,-0.127295270562172,0.474984616041183,146.039993286133,0.0,0.0755996406078339,0.0,0.240596994757652,0.0240562614053488,83.0,1.0,0.0500636547803879,0.0,0.0665826052427292,0.0,0.0,0.0,0.666666686534882,0.0,144.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.175366476178169,4.24264049530029,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.445728540420532,0.0,,,0.0,,0.0,0.0,0.0,,,0.0958071351051331,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.827045500278473,1.0,0.0,27.559965133667,0.0,15.4017524719238,0.0,,0.0,686.434875488281,0.0,23.8586921691895,,0.0,769.510070800781,0.0,,27.7069778442383,,0.0,35.3612976074219,3.0,,1002.55749511719,0.400000005960464,1.0,0.0,,,902.379516601562,0.0,0.0,0.0,15.0,,525.154418945312,,,0.0,,0.84531706571579,,44.0800018310547,1.25614786148071,0.0,,,0.0,0.0,,8.43072128295898,1.02566778659821,0.0,,0.915848970413208,5.1258978843689,52.0,,,0.0,0.0,4.70683860778809,,0.268245965242386,3.40286374092102,2.38110160827637,,0.0,1.86414384841919,,3.02167391777039,0.0,5.3686580657959,,3.48024153709412,1.35738360881805,0.0,6.94705104827881,0.0,,,3.38205671310425,0.740749597549438,3.60151720046997,0.235702261328697,,
-InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.0,0.0,0.0,0.666153132915497,6.25621032714844,0.0,0.0,0.0,18.3673477172852,-0.294239223003387,4.77203464508057,0.0,0.0,0.0,1.14471423625946,0.0,7.55264711380005,0.161400079727173,3.41888070106506,0.0,0.0,1.94196712970734,3.45303201675415,-0.280518293380737,2.45335483551025,1336.06005859375,0.0,0.245600312948227,1.0,1.43301689624786,0.089576244354248,512.0,2.0,0.872915267944336,0.0,0.147198855876923,2.0,0.0,0.0,1.0,0.0,1424.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25738850235939,0.0,10.0,0.0,0.587969958782196,15.5104522705078,3.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,5.64385604858398,0.0,0.0,0.0,0.76551628112793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.174305200576782,0.0,0.16666667163372,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.946172595024109,0.0,0.0,29.6468143463135,0.0,30.6567363739014,4.0,0.0,0.0,1623.82202148438,0.0,46.5340423583984,0.0,0.0,1957.96643066406,0.0,0.0,53.306022644043,0.0,0.0,48.4113464355469,8.0,0.0,2842.82934570312,0.5,2.0,0.0,0.0,0.0,3028.8447265625,0.0,0.0,0.0,46.0,0.0,2482.31469726562,0.0,0.0,0.0,0.0,1.75835132598877,0.0,93.0599975585938,2.39826345443726,0.0,0.0,0.0,0.0,0.0,2.0,17.5516777038574,3.01021718978882,0.0,0.0,1.73396909236908,12.0585508346558,138.0,0.0,0.0,0.0,0.0,11.124400138855,0.0,0.642802536487579,9.99233055114746,7.91660976409912,0.0,0.0,4.78044605255127,0.0,8.62665748596191,0.0,21.7918262481689,0.0,8.13694477081299,7.00285577774048,0.0,13.16273021698,0.0,0.0,0.0,12.0677890777588,5.02311611175537,8.03370666503906,3.21812272071838,0.0,2.0
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,0.0,0.428459763526917,6.54668951034546,0.20412415266037,0.0,0.0,14.4099721908569,-0.172083809971809,3.6277871131897,0.564972102642059,0.0,0.0,0.5,0.0,4.83555555343628,-0.156778424978256,1.9515814781189,0.0,0.0,0.666666686534882,3.32179927825928,0.15294186770916,1.29303812980652,783.049987792969,0.231455028057098,0.00575218442827463,1.0,0.654129087924957,0.363080412149429,292.0,1.0,0.438279777765274,0.20412415266037,0.332137167453766,2.0,0.0,0.526099443435669,1.0,0.0,660.0,0.235702261328697,0.0,0.0,0.0,0.0,2.0,0.534517824649811,0.0,5.0,0.0,0.611966192722321,1.77103018760681,2.0,2.77290391921997,1.0,0.0,0.0,2.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,2.25885272026062,0.0,0.0,0.0,0.0,0.0,0.364507406949997,0.0,0.0,0.0,0.0,0.248154699802399,0.0,0.0,1.0,0.0186339002102613,0.0,2.0,0.0,0.0,0.0,0.0,0.855293333530426,0.0,0.5,35.7489128112793,1.99053585529327,24.2318420410156,1.0,0.0,0.0,1129.82739257812,2.00788974761963,45.6188163757324,0.0,0.0,1334.72595214844,1.41421353816986,0.0,31.4449653625488,0.0,0.0,28.8032245635986,4.0,0.0,1690.16064453125,0.5,1.0,0.142857149243355,0.0,0.0,1475.34790039062,0.0,0.0,2.0,24.0,0.0,1248.18127441406,0.0,0.0,0.0,0.0,2.33361291885376,0.0,46.5299987792969,2.13516902923584,0.0,2.0,0.0,0.0,0.0,1.0,13.5520420074463,2.20566248893738,0.0,0.0,2.87827062606812,8.22198104858398,98.0,0.0,0.0,0.40824830532074,0.0,8.92741012573242,0.0,0.873700141906738,6.22370290756226,4.25141477584839,0.0,0.20412415266037,4.65575790405273,0.0,3.81488442420959,0.0,8.66465663909912,0.0,4.4578537940979,3.0507926940918,0.0,11.6253547668457,3.04661583900452,0.0,0.0,5.38220500946045,1.79766476154327,6.3803915977478,1.38413953781128,0.0,1.0
-InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,0.0,0.0,0.504102468490601,2.01837277412415,0.0,0.0,0.0,10.0833330154419,-0.232951000332832,1.18732845783234,0.0,0.0,0.0,1.44224953651428,0.0,4.296875,-0.17574118077755,0.672928333282471,0.0,0.0,0.0,2.77777767181396,0.276300132274628,0.399838238954544,157.050003051758,0.0,0.0136987492442131,0.0,0.148555740714073,0.0215165745466948,112.0,0.0,0.0573924332857132,0.0,0.0215165745466948,0.0,0.0,0.0,1.0,0.0,197.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,5.0,0.0,0.0962250456213951,2.94168281555176,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.220386534929276,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0235702265053988,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.831853210926056,0.0,0.0,15.4578638076782,0.0,13.660737991333,0.0,0.0,0.0,478.036590576172,0.0,19.5420475006104,0.0,0.0,531.720031738281,0.0,0.0,18.7084178924561,0.0,0.0,13.6567354202271,3.0,0.0,676.992797851562,0.5,2.0,0.0,0.0,0.0,593.524169921875,0.0,0.0,0.0,15.0,0.0,380.358093261719,0.0,0.0,1.0,0.0,0.343054443597794,0.0,87.4899978637695,0.319667249917984,0.0,0.0,0.0,0.0,0.0,0.0,9.13782787322998,0.30288428068161,0.0,0.0,1.0,5.60906076431274,56.0,0.0,0.0,0.0,0.0,5.1747989654541,0.0,0.333333343267441,3.64094686508179,2.38110160827637,0.0,0.0,2.03762817382812,0.0,2.47779703140259,0.0,5.24148273468018,0.0,2.01174688339233,1.94273996353149,0.0,5.89018821716309,0.0,0.0,0.0,2.56613421440125,1.09033453464508,3.04669237136841,0.542035043239594,0.0,2.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,,0.0,0.0548681356012821,2.88317441940308,0.0,,,9.55102062225342,-0.0177934914827347,1.9888436794281,0.0,,,0.0,,4.48148155212402,-0.00858548190444708,1.3354606628418,0.0,0.0,0.0,2.26843094825745,-0.00100874260533601,0.861140131950378,420.010009765625,0.0,-4.63296273665037e-05,0.0,0.345625728368759,0.0598527938127518,151.0,2.0,0.18893301486969,0.0,0.0423489958047867,0.0,0.0,0.0,0.75,0.0,240.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,10.0,,0.190371423959732,2.38110160827637,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,0.0,,0.220051839947701,0.0,,,0.0,,0.0,,0.0,,,0.0426901616156101,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.726621627807617,,0.0,13.7744693756104,0.0,14.3320922851562,0.0,,0.0,761.106994628906,0.0,18.6641845703125,,0.0,861.534057617188,0.0,,17.9962768554688,,0.0,13.9962759017944,9.0,,1113.91076660156,0.428571432828903,0.0,0.0,,,1015.08331298828,,,0.0,17.0,,706.953125,,,,,0.491756230592728,,20.2299995422363,0.650328814983368,0.0,,,0.0,,,9.09601211547852,0.685604989528656,0.0,,0.538451671600342,6.37700986862183,64.0,,,0.0,0.0,5.32368564605713,,0.164266422390938,4.43315410614014,12.4071960449219,,0.0,1.44017744064331,,3.60758376121521,,11.3998241424561,,2.34362530708313,2.79330086708069,,7.14336585998535,0.0,,,3.05891346931458,1.37313032150269,4.21164083480835,0.885919213294983,,
-InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,0.0,0.0,0.763079643249512,3.90169477462769,0.0,0.0,0.0,18.0,-0.528468549251556,2.33172631263733,0.0,0.0,0.0,0.0,0.0,12.055401802063,0.049226138740778,1.63411009311676,0.0,0.0,0.0,9.60000038146973,0.381618171930313,0.88487446308136,1810.05004882812,0.0,-0.370739459991455,6.0,0.591871440410614,0.0,263.0,0.0,0.156339138746262,0.0,0.0,0.0,0.0,0.0,1.0,0.0,707.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.359689563512802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.44224953651428,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.952231466770172,0.0,1.35865521430969,21.4578647613525,6.7946605682373,20.1552925109863,2.0,0.0,0.0,808.315673828125,2.3751335144043,23.5380439758301,0.0,0.0,833.894470214844,0.0,0.0,23.5422325134277,0.0,0.0,27.649845123291,0.0,0.0,956.205322265625,0.5,0.0,0.0,0.0,0.0,994.242980957031,0.0,0.0,12.0,20.0,0.0,1034.62365722656,0.0,0.0,0.0,0.0,0.511507034301758,0.0,40.1599998474121,0.735803067684174,0.0,0.0,0.0,0.0,0.0,4.0,13.8031187057495,0.707739114761353,0.0,0.0,0.696923434734344,8.67176342010498,72.0,0.0,0.0,0.0,0.0,6.46332740783691,0.0,0.0,4.25909805297852,3.32123494148254,0.0,0.0,1.14638590812683,0.0,3.62736916542053,0.0,4.36449432373047,0.0,2.08480620384216,2.1256582736969,1.0,12.4775476455688,0.0,0.0,0.0,2.17900776863098,1.47831320762634,6.82210254669189,0.464615613222122,0.0,0.0
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,,0.0,0.13846130669117,2.93921828269958,0.0,,,9.09090900421143,-0.0564054474234581,1.73921644687653,0.0,,,0.0,,4.13265323638916,-0.0115168718621135,0.959478914737701,0.0,0.0,0.0,2.5,-0.00465531554073095,0.565067112445831,419.010009765625,0.0,-0.00187033414840698,0.0,0.331733167171478,0.0277777779847383,113.0,2.0,0.122605517506599,0.0,0.0320750139653683,1.0,0.0,0.0,0.75,0.0,162.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.107038088142872,1.31037068367004,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.481125235557556,0.0,,,0.0,,0.0,0.0,0.0,,,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.812943339347839,0.0,0.5,11.7744693756104,2.58640933036804,11.3320922851562,1.0,,0.0,576.357177734375,2.78495335578918,14.3320922851562,,0.0,627.252624511719,0.0,,13.6641836166382,,0.0,8.66418361663818,4.0,,778.275756835938,0.428571432828903,1.0,0.0,,,660.813903808594,,0.0,2.0,13.0,,365.826873779297,,,0.0,,0.787289381027222,,17.0699996948242,0.635294377803802,0.0,,,1.0,0.0,,8.26758480072021,0.533577799797058,0.0,,0.70412415266037,5.23638200759888,50.0,,,0.0,0.0,4.43307065963745,,0.16666667163372,3.41157078742981,4.88359355926514,,0.0,1.53323936462402,,2.26314687728882,0.0,8.04132747650146,,1.58155786991119,1.55943465232849,0.0,6.87234973907471,0.0,,,1.48758697509766,1.06115663051605,3.78912019729614,0.582466721534729,,
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,0.0,0.0,0.130903840065002,2.3807315826416,0.0,0.0,0.0,8.0,-0.0452871806919575,1.75616919994354,0.0,0.0,0.0,0.0,0.0,3.9375,-0.0154798505827785,0.505908012390137,0.0,0.0,0.0,2.8125,-0.00441589532420039,0.0555555559694767,385.010009765625,0.0,-0.000265082897385582,1.0,0.0,0.0,52.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.666666686534882,0.0,68.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.428152352571487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.659735381603241,0.0,0.908560276031494,8.77446937561035,2.62074136734009,7.33209180831909,2.0,0.0,0.0,337.836486816406,3.53277564048767,8.33209228515625,0.0,0.0,335.172180175781,0.0,0.0,8.66418361663818,0.0,0.0,4.66418409347534,0.0,0.0,361.222198486328,0.400000005960464,1.0,0.0,0.0,0.0,289.51123046875,0.0,0.0,3.0,8.0,0.0,115.820037841797,0.0,0.0,0.0,0.0,1.01458752155304,0.0,17.0699996948242,0.697546303272247,0.0,0.0,0.0,1.0,0.0,0.0,6.56891393661499,0.302749425172806,0.0,0.0,0.471404522657394,3.71874403953552,30.0,0.0,0.0,0.0,0.0,2.77106428146362,0.0,0.16666667163372,2.25930571556091,0.333333343267441,0.0,0.0,1.27614235877991,0.0,0.804737865924835,0.0,2.82842707633972,0.0,1.13807117938995,0.16666667163372,0.0,5.84740591049194,0.0,0.0,0.0,0.666666686534882,0.0,3.17242455482483,0.0,0.0,0.0
-InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,,0.0,0.278708189725876,4.74297046661377,0.0,,,17.0526313781738,-0.146171599626541,2.90296697616577,0.0,,,0.0,,10.7479343414307,-0.0354526564478874,1.91042149066925,0.0,0.0,0.200000002980232,8.0,0.0979612991213799,1.21117663383484,1594.03002929688,0.0,-0.0950894504785538,7.0,0.646665751934052,0.0277777779847383,386.0,0.0,0.370756596326828,0.0,0.0237628296017647,0.0,0.0,0.0,0.857142865657806,0.0,894.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.117851130664349,1.65096366405487,6.0,0.0,,0.0,,2.0,0.0,,5.24792766571045,,0.0,,0.22347529232502,0.0,,,0.0,,0.0,0.0,0.0,,,0.0152145158499479,0.0,0.0,1.0,0.0,0.0,2.0,,0.0,,,0.752377510070801,0.0,0.0769230797886848,20.9089260101318,3.61924481391907,20.3286457061768,0.0,,0.0,984.041931152344,1.23798990249634,24.3803901672363,,0.0,1040.23107910156,0.0,,23.214204788208,,0.0,21.9928302764893,4.0,,1213.06457519531,0.461538463830948,1.0,0.0,,,1165.58325195312,,1.0,3.0,21.0,,1035.12072753906,,,,,0.319223135709763,,41.8199996948242,0.432943671941757,0.0,,,0.0,0.0,,13.9244394302368,0.463865697383881,0.0,,0.741581618785858,9.23638248443604,82.0,,,0.0,0.0,7.34416103363037,,0.0833333358168602,5.01911878585815,14.6996955871582,,0.0,1.15688526630402,,3.94392991065979,0.0,7.8262038230896,,1.85069835186005,3.0041675567627,,12.0618238449097,0.0,,,2.47696924209595,1.78693354129791,7.1980767250061,1.151740193367,,
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,0.0,0.0,0.0292395427823067,1.83553385734558,0.0,0.0,0.0,5.0,-0.0119648426771164,1.04791843891144,0.0,0.0,0.0,0.0,0.0,4.0,-0.00245911232195795,0.694365084171295,0.0,0.0,0.0,4.0,-0.000189699014299549,0.0,149.009994506836,0.0,-6.11731093158596e-06,3.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.818113803863525,0.0,0.0,48.2580909729004,1.65096366405487,9.65267562866211,0.0,0.0,0.0,225.033569335938,0.0,8.65267562866211,0.0,0.0,189.21467590332,0.0,1.0,7.65267562866211,0.0,0.0,6.65267562866211,0.0,0.0,135.48616027832,0.5,0.0,0.0,0.0,0.0,82.0307235717773,0.0,0.0,2.0,2.0,0.0,32.4839515686035,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,5.08528137207031,0.0,0.0,0.0,0.0,0.0,3.09583687782288,0.0,0.0,0.0
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,0.0,0.0,0.272670775651932,2.4322817325592,0.0,0.0,0.0,11.0,-0.184270486235619,1.40887856483459,0.0,0.0,0.0,0.0,0.0,8.10000038146973,0.0762014463543892,0.760525345802307,0.0,0.0,0.5,7.90123462677002,-0.0233154874294996,0.412772625684738,566.02001953125,0.0,-0.00465518468990922,5.0,0.188012078404427,0.0,137.0,0.0,0.0924824476242065,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,206.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.790048122406006,0.0,0.111111111938953,12.5489377975464,3.24871182441711,10.9962759017944,0.0,0.0,0.0,421.639038085938,0.534522473812103,11.7707452774048,0.0,0.0,403.521545410156,0.0,0.0,10.3283681869507,0.0,0.0,7.66418409347534,0.0,0.0,388.178955078125,0.444444447755814,2.0,0.0,0.0,0.0,340.226745605469,0.0,0.0,2.0,9.0,0.0,274.882537841797,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,26.2999992370605,0.0481125228106976,0.0,0.0,0.0,1.0,0.0,1.0,8.52709770202637,0.0340206921100616,0.0,0.0,0.288675129413605,5.30806064605713,40.0,0.0,0.0,0.0,0.0,3.71630859375,0.0,0.0,2.49740028381348,6.10058832168579,0.0,0.0,0.492799282073975,0.0,1.30047678947449,0.0,2.00414514541626,0.0,0.348461717367172,0.794575989246368,0.0,7.13648748397827,0.0,0.0,0.0,0.246399641036987,0.473461717367172,4.10095357894897,0.267537385225296,0.0,0.0
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,0.0,0.0,0.0502910949289799,5.24967098236084,0.0,0.0,0.0,10.0833330154419,-0.0120915835723281,3.18002581596375,0.0,0.0,0.0,0.0,0.0,3.04709148406982,-0.0113337887451053,2.02128219604492,0.0,0.0,0.0,2.77777767181396,0.00287771923467517,1.45672941207886,1024.02001953125,0.0,0.000572712568100542,4.0,1.14967703819275,0.0721687823534012,110.0,0.0,0.186004236340523,0.0,0.149919837713242,3.0,0.0,0.0,1.0,0.0,192.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0721687823534012,0.0,0.0,0.0,0.180421963334084,0.0,4.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,2.0,0.0,1.85760700702667,0.0,0.0,0.0,0.0,0.0,0.311004221439362,0.0,0.16666667163372,0.0,0.0,0.311004221439362,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,0.0,0.0,0.0,0.0,0.786758959293365,0.0,0.721124768257141,12.7199764251709,3.88832259178162,12.3323707580566,1.0,0.0,0.0,786.697631835938,1.19055080413818,19.9971122741699,0.0,0.0,882.97705078125,2.68328166007996,0.0,15.664740562439,0.0,0.0,9.49855613708496,0.0,0.0,1233.36328125,0.5,0.0,0.25,0.0,0.0,971.455139160156,0.0,0.0,3.0,15.0,0.0,555.290466308594,0.0,0.0,0.0,0.0,2.30213809013367,0.0,52.0400009155273,2.44797587394714,0.0,0.0,0.0,0.0,0.0,0.0,9.40577697753906,2.4212372303009,0.0,0.0,2.71746969223022,5.31227827072144,62.0,0.0,0.0,0.538675129413605,0.0,6.30451250076294,0.0,0.433012694120407,3.56389689445496,3.30192732810974,0.0,0.144337564706802,3.06898856163025,0.0,2.26529908180237,0.0,2.82842707633972,0.0,3.36135387420654,1.66501092910767,0.0,8.56047821044922,4.29827976226807,0.0,0.0,3.32276844978333,1.53305554389954,4.88962888717651,0.216506347060204,0.0,0.0
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,,0.0,0.244632333517075,3.0099024772644,0.0,,,11.484375,-0.0863670408725739,1.8629777431488,0.0,,,0.0,,5.36507940292358,-0.0182252880185843,1.14135885238647,0.0,0.0,0.0,3.5,-0.019428139552474,0.761250734329224,366.029998779297,0.0,-0.111233666539192,0.0,0.276286244392395,0.0555555559694767,240.0,0.0,0.143097996711731,0.0,0.0436784885823727,0.0,0.0,0.0,1.0,0.0,404.0,0.0,0.0,,0.0,0.0,0.0,0.16666667163372,,12.0,,0.284517794847488,1.53261888027191,0.0,0.0,0.0,0.0,2.0,4.0,0.0,,4.90689039230347,,0.0,,0.262070924043655,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.754663228988647,0.0,0.0,18.7785568237305,0.0,17.8277549743652,0.0,0.0,0.0,700.469360351562,0.0,24.6555080413818,,0.0,785.176208496094,0.0,,21.6555080413818,,0.0,13.8277540206909,8.0,0.0,1002.00207519531,0.5,0.0,0.0,,,862.959045410156,0.0,0.0,0.0,18.0,,596.886108398438,,,0.0,,0.370654821395874,0.0,9.22999954223633,0.395798534154892,0.0,,,0.0,0.0,1.0,10.6733617782593,0.420812040567398,0.0,,0.985598564147949,7.23718357086182,74.0,,,0.0,0.0,6.48749780654907,,0.0,4.93752384185791,8.69190216064453,,0.0,1.62954914569855,,3.60103964805603,0.0,12.3619976043701,,1.96420383453369,3.21497464179993,0.0,7.7829794883728,0.0,,,2.76322031021118,1.65425360202789,4.42894697189331,1.06531405448914,,0.0
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.132066652178764,1.30889523029327,0.0,0.0,0.0,6.0,-0.0442661456763744,0.675528645515442,0.0,0.0,0.0,0.0,0.0,5.0,-0.0192883852869272,0.287457466125488,0.0,0.0,0.0,5.33333349227905,-0.00233783689327538,0.0833333358168602,195.009994506836,0.0,-0.000136941438540816,3.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.954895555973053,0.0,0.0,6.77446889877319,1.80720400810242,5.33209180831909,0.0,0.0,0.0,178.732498168945,0.0,4.33209180831909,0.0,0.0,157.791107177734,0.0,0.0,3.33209204673767,0.0,0.0,2.33209204673767,0.0,0.0,123.370758056641,0.400000005960464,1.0,0.0,0.0,0.0,83.2615280151367,0.0,0.0,1.0,3.0,0.0,45.4917640686035,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.96540641784668,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,4.1069188117981,0.0,0.0,0.0,0.0,0.0,2.35105729103088,0.0,0.0,0.0
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,,0.0,0.22432616353035,2.41074442863464,0.0,,,11.0769233703613,-0.058200765401125,1.50960218906403,0.0,,,0.5,,5.02422142028809,-0.0277833975851536,0.938047885894775,0.0,0.0,0.400000005960464,3.0,-0.072716124355793,0.542672276496887,373.049987792969,0.0,-0.0327961854636669,1.0,0.23803748190403,0.0240562614053488,141.0,0.0,0.114446640014648,0.0,0.0344681032001972,0.0,0.0,0.0,0.75,0.0,250.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.155437618494034,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,1.0,,0.253192245960236,0.0,,,0.0,,0.0,,0.0,,,0.0322748608887196,0.0,0.0,0.0,0.0,0.333333343267441,1.0,,0.0,,,0.935338020324707,0.0,0.0,16.0433826446533,1.33748066425323,15.1034860610962,0.0,,0.0,569.604309082031,0.669432938098907,20.0996704101562,,0.0,631.015258789062,0.0,,20.0172805786133,,0.0,17.6532287597656,3.0,,809.54248046875,0.428571432828903,0.0,0.0,,,750.838500976562,,,2.0,17.0,,511.282897949219,,,,,0.454575330018997,,69.3899993896484,0.509370684623718,0.0,,,0.0,0.0,,9.84493541717529,0.484732776880264,0.0,,0.909242510795593,6.14706563949585,60.0,,,0.0,0.0,5.35290861129761,,0.232307806611061,3.91988563537598,2.44948983192444,,0.0,1.88713550567627,,3.04739737510681,,6.39105892181396,,2.71081566810608,2.15503549575806,,7.18846654891968,0.0,,,3.3209023475647,1.20045137405396,3.8153703212738,0.754487633705139,,
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.0553007423877716,4.371009349823,0.0,0.0,0.0,10.0,-0.0339591838419437,2.84077024459839,0.0,0.0,0.0,0.0,0.0,9.0,0.00485041877254844,1.83195126056671,0.0,0.0,0.0,9.14285755157471,0.0015949261141941,1.17038512229919,639.02001953125,0.0,0.00121087522711605,6.0,0.739198923110962,0.0,122.0,0.0,0.493686228990555,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.683770179748535,0.0,0.111111111938953,22.2555065155029,2.89807415008545,15.6791410446167,0.0,0.0,0.0,636.993957519531,0.0,11.3395700454712,0.0,0.0,587.43359375,0.0,0.0,10.3395700454712,0.0,0.0,9.33957004547119,0.0,0.0,524.813903808594,0.444444447755814,0.0,0.0,0.0,0.0,449.368469238281,0.0,0.0,2.0,7.0,0.0,381.743591308594,0.0,0.0,0.0,0.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,7.47342491149902,2.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.728553414344788,0.0,8.69213008880615,0.0,0.0,0.0,0.0,0.426776707172394,6.68154048919678,0.239276692271233,0.0,0.0
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,0.0,0.0,0.0292397048324347,1.48198056221008,0.0,0.0,0.0,4.0,-0.0119639169424772,0.981980502605438,0.0,0.0,0.0,0.0,0.0,3.0,-0.00245509226806462,0.0,0.0,0.0,0.0,4.0,-0.00020084239076823,0.0,88.0100021362305,0.0,0.0,2.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.435103386640549,0.0,0.0,47.2580909729004,1.41421353816986,8.65267562866211,0.0,0.0,0.0,167.500930786133,0.0,7.65267562866211,0.0,0.0,132.469711303711,0.0,1.0,6.65267562866211,0.0,0.0,0.0,0.0,0.0,80.8474044799805,0.333333343267441,0.0,0.0,0.0,0.0,32.1213531494141,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.37817478179932,0.0,0.0,0.0,0.0,0.0,2.59583687782288,0.0,0.0,0.0
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,4.16666650772095,0.0,1.5,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,1.06066012382507,0.0,0.0,0.0,1.33333337306976,0.0,0.75,294.0,0.0,0.0,6.0,0.0,0.125,36.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.299616307020187,0.0,0.0,6.0,0.0,6.0,0.0,0.0,0.0,257.709838867188,0.0,6.0,0.0,0.0,257.709838867188,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,257.709838867188,0.0,0.0,0.0,0.0,0.0,128.854919433594,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,3.0,24.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,9.12546539306641,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.75,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,1.0,0.0,0.0,0.0985156670212746,0.511667251586914,0.0,0.0,0.0,4.0,-0.0160895828157663,0.15811388194561,0.0,0.0,0.0,0.0,0.0,3.0,-0.0282708369195461,0.0,0.0,0.0,0.0,4.0,-0.00489741191267967,0.0,52.0099983215332,0.0,0.0,1.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.718672454357147,0.0,0.0,4.35998821258545,1.41421353816986,3.16618514060974,0.0,0.0,0.0,77.4922561645508,0.0,2.16618514060974,0.0,0.0,60.7300796508789,0.0,0.0,1.16618525981903,0.0,1.0,0.0,0.0,0.0,36.895450592041,0.333333343267441,0.0,0.0,0.0,0.0,14.7974395751953,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.65432047843933,0.0,0.0,0.0,0.0,0.0,1.28426694869995,0.0,0.0,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,0.0,0.0,0.174045920372009,1.67135083675385,0.0,0.0,0.0,6.125,-0.0772964432835579,1.0306168794632,0.0,0.0,0.0,0.0,0.0,2.51999998092651,-0.0458218418061733,0.496889412403107,0.0,0.0,0.0,1.48760330677032,0.0573931410908699,0.268360584974289,88.0299987792969,0.0,-0.0212978087365627,0.0,0.0680400133132935,0.0215165745466948,54.0,0.0,0.0109108947217464,0.0,0.0340200066566467,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,0.0,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.191322863101959,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0327326841652393,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.464667469263077,0.0,0.0,16.8472099304199,0.0,10.6161994934082,0.0,0.0,0.0,354.185516357422,0.0,15.3905649185181,0.0,0.0,378.327575683594,0.0,0.0,15.8872041702271,0.0,0.0,4.28382921218872,3.0,0.0,449.601135253906,0.25,2.0,0.0,0.0,0.0,317.459136962891,0.0,0.0,0.0,8.0,0.0,69.1072845458984,0.0,0.0,1.0,0.0,0.342407494783401,0.0,33.1199989318848,0.256613433361053,0.0,1.0,0.0,0.0,0.0,0.0,5.98312759399414,0.217172205448151,0.0,0.0,0.471404522657394,3.80453038215637,36.0,0.0,0.0,0.0,0.0,3.23902487754822,0.0,0.16666667163372,2.54033637046814,2.38110160827637,0.0,0.0,1.13807117938995,0.0,1.50166130065918,0.0,2.94168281555176,0.0,1.04044008255005,1.02437734603882,0.0,4.76037120819092,0.0,0.0,0.0,1.13807117938995,0.333333343267441,2.47770094871521,0.0833333358168602,0.0,1.0
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,,0.0,0.196656435728073,3.34692239761353,0.0,,,12.0714282989502,-0.136885419487953,2.315678358078,0.0,,,0.0,,5.77777767181396,0.0705021992325783,1.4714879989624,0.0,0.0,0.0,3.27272725105286,-0.0294865146279335,0.730466902256012,779.02001953125,0.0,0.00964931026101112,2.0,0.349321097135544,0.0277777779847383,153.0,2.0,0.177195966243744,0.0,0.0416666679084301,0.0,0.0,0.0,0.75,0.0,307.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.131445854902267,1.65096366405487,0.0,0.0,1.0,0.0,,2.0,0.0,,4.80735492706299,,0.0,,0.407446950674057,0.0,,,0.0,,0.0,0.0,0.0,,,0.0380362905561924,0.0,0.0,1.0,0.0,0.0,3.0,,0.0,,,0.706647098064423,0.0,0.516459047794342,15.1344566345215,4.86080026626587,14.8306474685669,0.0,0.0,0.0,797.337768554688,2.63993310928345,19.3841133117676,,0.0,874.696411132812,0.0,,20.660737991333,,0.0,17.660737991333,4.0,0.0,1105.91613769531,0.428571432828903,1.0,0.0,,,1074.99365234375,0.0,0.0,5.0,19.0,,832.702331542969,,,0.0,,0.783032476902008,,20.3099994659424,0.987431168556213,0.0,,,0.0,0.0,,10.5520420074463,0.900614023208618,0.0,,0.814458549022675,6.68507051467896,64.0,,,0.0,0.0,5.46755027770996,,0.19245009124279,4.51285171508789,5.08756160736084,,0.0,1.98831474781036,,3.37571668624878,0.0,8.15237903594971,,2.9260528087616,2.05620241165161,1.0,9.07907676696777,0.0,,,3.41326022148132,1.07868075370789,5.04576730728149,0.656120359897614,,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.0,0.168171614408493,2.31649661064148,0.0,0.0,0.0,6.0,-0.0867317318916321,0.61237245798111,0.0,0.0,0.0,0.0,0.0,1.63265311717987,-0.0128095149993896,0.0,0.0,0.0,0.0,5.33333349227905,0.0154554387554526,0.0,259.010009765625,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,28.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,1.11237239837646,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.608366429805756,0.0,2.44948983192444,6.77446889877319,0.0,5.66418409347534,0.0,0.0,0.0,208.438781738281,0.0,7.99627590179443,0.0,0.0,198.32487487793,3.36358571052551,0.0,3.0,0.0,0.0,0.0,0.0,0.0,230.946090698242,0.333333343267441,0.0,0.0,0.0,0.0,79.263427734375,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,9.22999954223633,0.20412415266037,0.0,0.0,0.0,0.0,0.0,1.0,5.207106590271,0.0,0.0,0.0,1.56066012382507,2.56066012382507,24.0,0.0,0.0,0.353553384542465,0.0,2.91421365737915,0.0,0.0,1.06066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,4.90824842453003,0.0,0.0,0.0,0.0,0.0,2.11237239837646,0.0,0.0,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0,,0.0,0.122532144188881,3.05194687843323,0.0,,,11.484375,-0.0151886167004704,1.88684296607971,0.0,,,0.0,,5.91499996185303,-0.0406317636370659,1.129429936409,0.0,0.0,0.0,3.81096410751343,-0.00580787239596248,0.733363449573517,466.029998779297,0.0,-0.0391524136066437,0.0,0.247645229101181,0.0598527938127518,246.0,0.0,0.115817748010159,0.0,0.0391895808279514,0.0,0.0,0.0,1.0,0.0,420.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,12.0,,0.214427679777145,0.793700516223907,0.0,0.0,,0.0,,3.0,0.0,,4.90689039230347,,0.0,,0.223606795072556,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.961654782295227,0.0,0.0,16.4944458007812,0.0,17.024450302124,0.0,,0.0,764.685791015625,0.0,21.6612949371338,,0.0,841.208984375,0.0,,18.9936656951904,,0.0,12.3292036056519,9.0,,1033.84521484375,0.5,0.0,0.0,,,872.560852050781,,2.0,0.0,17.0,,586.196228027344,,,,,0.32486554980278,,44.9500007629395,0.320605665445328,1.0,,,0.0,0.0,,10.5102252960205,0.31369560956955,0.0,,0.696923434734344,7.34333658218384,72.0,,,0.0,0.0,6.20728397369385,,0.0,4.84333658218384,10.268575668335,,0.0,1.2742737531662,,3.56500959396362,0.0,9.12838077545166,,1.52986979484558,2.99202513694763,,8.03779315948486,0.0,,,1.92463731765747,1.54319143295288,4.60287141799927,0.902411282062531,,
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,0.0,0.0,0.0975742936134338,1.55178368091583,0.0,0.0,0.0,6.0,-0.048042967915535,1.13389337062836,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0221733059734106,0.321428567171097,0.0,0.0,0.0,3.0,-0.0470553115010262,0.0,91.0199966430664,0.0,0.0241378266364336,2.0,0.0,0.0,29.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.58496260643005,0.0,0.0,0.0,0.176776692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.693244993686676,0.0,0.0,21.4255065917969,1.0,8.90347480773926,0.0,0.0,0.0,290.575775146484,1.0,8.90347480773926,0.0,0.0,268.065887451172,0.0,0.0,11.8069496154785,0.0,0.0,8.71275329589844,0.0,0.0,249.004043579102,0.5,1.0,0.0,0.0,0.0,155.134475708008,0.0,0.0,2.0,4.0,0.0,31.1350059509277,0.0,0.0,0.0,0.0,0.400891870260239,0.0,0.0,0.227284327149391,0.0,2.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.288675129413605,2.80806040763855,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.5,0.0,0.0,0.577350258827209,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,0.0,4.88910722732544,0.0,0.0,0.0,0.0,0.0,2.66422772407532,0.0,0.0,0.0
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,0.0,0.0,0.866661727428436,9.78234958648682,0.0,0.0,0.0,19.0,-0.566419005393982,7.77814102172852,0.0,0.0,0.0,0.200000002980232,0.0,9.83364868164062,0.359758257865906,4.95241498947144,0.0,0.0,1.92224907875061,7.37279987335205,-0.214574784040451,3.24008440971375,1027.08996582031,0.0,-0.477301210165024,3.0,1.84157657623291,0.0,251.0,0.0,0.96600329875946,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,738.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,2.54792833328247,0.0,0.0,0.0,0.0,0.0,0.335410207509995,0.0,0.0,1.0,0.0,0.0416666679084301,0.0,1.31556057929993,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.910636842250824,0.0,0.793700516223907,41.552734375,2.58456468582153,38.9669189453125,1.0,0.0,0.0,1081.07934570312,2.60027813911438,51.7453994750977,0.0,0.0,1187.5966796875,0.0,0.0,46.610107421875,0.0,0.0,44.8924179077148,0.0,0.0,1486.51208496094,0.444444447755814,2.0,0.0,0.0,0.0,1519.185546875,0.0,0.0,4.0,25.0,0.0,1433.15270996094,0.0,0.0,0.0,0.0,4.71259880065918,0.0,138.259994506836,5.73584890365601,0.0,0.0,0.0,0.0,0.0,4.0,14.8889055252075,5.20302581787109,0.0,0.0,1.61782073974609,8.91836261749268,82.0,0.0,0.0,0.176776692271233,0.0,7.3774790763855,1.0,0.117851130664349,5.4974422454834,0.685006737709045,1.0,0.0,3.07915759086609,0.0,3.507000207901,0.0,3.79021191596985,0.0,3.79847741127014,2.22840571403503,0.0,13.9392910003662,0.0,0.0,0.0,4.12832593917847,1.44038736820221,9.76392078399658,0.835364103317261,0.0,0.0
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,0.0,0.0,0.0,4.87831497192383,0.0,0.0,0.0,5.625,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.77777779102325,0.0,3.98312759399414,0.0,0.0,0.0,0.777777791023254,0.0,3.26598644256592,694.0,0.0,0.0,6.0,2.20345520973206,0.272165536880493,84.0,0.0,1.33333337306976,0.0,0.577350258827209,4.0,0.0,0.0,0.333333343267441,0.0,96.0,0.0,0.0,0.0,0.0,0.0,0.0,0.272165536880493,0.0,0.0,0.0,0.577350258827209,3.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.268679767847061,0.0,0.0,10.0,0.0,12.0,4.0,0.0,0.0,698.525695800781,0.0,18.0,0.0,0.0,849.596374511719,0.0,0.0,12.0,0.0,0.0,3.0,0.0,0.0,1242.92724609375,0.25,0.0,0.0,0.0,0.0,849.596374511719,0.0,0.0,0.0,12.0,0.0,195.138717651367,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,2.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,6.55204153060913,3.81765508651733,0.0,0.0,0.816496610641479,4.89897966384888,60.0,0.0,0.0,0.0,0.0,4.87831497192383,0.0,0.0,4.0,6.52912902832031,0.0,0.0,1.41421353816986,0.0,3.98312759399414,0.0,13.856406211853,0.0,2.81649661064148,3.26598644256592,0.0,6.55204153060913,0.0,0.0,0.0,3.81765508651733,2.20345520973206,4.89897966384888,1.33333337306976,0.0,0.0
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,2.0,0.0,0.0,0.196927860379219,2.2304413318634,0.0,0.0,0.0,10.0,-0.032428715378046,1.32716023921967,0.0,0.0,0.0,0.0,0.0,9.0,-0.0564901493489742,0.761667251586914,0.0,0.0,0.0,9.14285755157471,-0.00824443250894547,0.41358008980751,351.019989013672,0.0,0.00375056429766119,6.0,0.204056948423386,0.0,122.0,0.0,0.0871516987681389,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.81193345785141,0.0,0.0,10.7199764251709,0.0,9.33237075805664,0.0,0.0,0.0,358.535797119141,0.0,8.33237075805664,0.0,0.0,341.387145996094,0.0,0.0,7.33237028121948,0.0,2.0,6.33237028121948,0.0,0.0,308.104827880859,0.444444447755814,0.0,0.0,0.0,0.0,262.674133300781,0.0,0.0,0.0,7.0,0.0,212.838973999023,0.0,0.0,0.0,0.0,0.0,0.0,47.5800018310547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,11.2405834197998,0.0,0.0,0.0,0.0,1.20710682868958,2.0,0.0,0.0,0.0,0.728553414344788,0.0,6.1370677947998,0.0,0.0,0.0,0.0,0.426776707172394,3.65432047843933,0.239276692271233,0.0,0.0
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,,0.0,0.177293866872787,3.02399039268494,0.0,,,9.09090900421143,-0.0383771881461143,1.85823261737823,0.0,,,0.0,,3.59999990463257,-0.0222157519310713,1.31655657291412,0.0,0.0,0.0,2.21453285217285,-0.0529356710612774,0.583172500133514,179.029998779297,0.0,0.0392295382916927,0.0,0.374105483293533,0.0240562614053488,95.0,1.0,0.0475158058106899,0.0,0.0665826052427292,0.0,0.0,0.0,1.0,0.0,150.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.175366476178169,3.14734530448914,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.526876509189606,0.0,,,0.0,,0.0,0.0,0.0,,,0.0767083391547203,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.845437586307526,0.0,0.0,27.1999759674072,0.825481832027435,15.2355670928955,0.0,,0.0,671.4677734375,1.70914804935455,23.471134185791,,0.0,745.075927734375,0.0,,24.4228706359863,,0.0,27.164134979248,3.0,,961.0703125,0.5,0.0,0.0,,,830.575073242188,,0.0,1.0,14.0,,471.058563232422,,,0.0,,0.838507831096649,,17.0699996948242,1.12839567661285,0.0,,,0.0,0.0,,8.43072128295898,0.993425488471985,0.0,,0.993793487548828,5.10906076431274,52.0,,,0.0,0.0,4.80337953567505,,0.232307806611061,3.35415959358215,1.65096366405487,,0.0,1.83847367763519,,2.6792049407959,0.0,6.83080291748047,,2.72335362434387,1.46274888515472,0.0,7.40808582305908,0.0,,,2.77096581459045,1.04373681545258,3.82605147361755,0.196418553590775,,
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,1.80556845664978,0.0,0.0,0.0,7.0,-0.0234891343861818,0.882392168045044,0.0,0.0,0.0,0.0,0.0,4.16666650772095,-0.035192534327507,0.425722181797028,0.0,0.0,0.0,6.0,-0.00172984669916332,0.248945474624634,282.010009765625,0.0,-0.000106045532447752,3.0,0.0,0.0,47.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,52.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.95544958114624,0.0,0.200000002980232,7.77446889877319,2.62074136734009,6.33209180831909,0.0,0.0,0.0,240.251922607422,1.0,6.66418409347534,0.0,0.0,221.124282836914,0.0,0.0,4.33209180831909,0.0,0.0,3.33209204673767,0.0,0.0,204.05598449707,0.400000005960464,0.0,0.0,0.0,0.0,136.50715637207,0.0,0.0,2.0,4.0,0.0,89.5338745117188,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,5.69867038726807,0.0721687823534012,0.0,0.0,0.40824830532074,3.27005553245544,24.0,0.0,0.0,0.0,0.0,2.53607535362244,0.0,0.0,1.13502776622772,2.38110160827637,0.0,0.0,0.288675129413605,0.0,0.61237245798111,0.0,1.65096366405487,0.0,0.20412415266037,0.40824830532074,0.0,5.02956867218018,0.0,0.0,0.0,0.20412415266037,0.0,2.76478433609009,0.0,0.0,0.0
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,,0.0,0.0349450334906578,2.85705089569092,0.0,,,9.55102062225342,-0.0157572962343693,1.83625328540802,0.0,,,0.0,,5.02422142028809,-0.00495727034285665,1.20963907241821,0.0,0.0,0.0,3.0,0.00224458891898394,0.78468644618988,469.010009765625,0.0,0.000875008758157492,0.0,0.286372244358063,0.0641500279307365,174.0,0.0,0.160375073552132,0.0,0.0320750139653683,0.0,0.0,0.0,1.0,0.0,264.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,12.0,,0.144337564706802,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.70043992996216,,0.0,,0.16666667163372,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.840761065483093,0.0,0.0,13.3599882125854,0.0,14.3323707580566,0.0,,0.0,739.75537109375,0.0,17.6647415161133,,0.0,814.43408203125,0.0,,14.664740562439,,0.0,10.3323707580566,10.0,,995.543273925781,0.5,0.0,0.0,,,833.965148925781,,0.0,0.0,14.0,,588.9658203125,,,0.0,,0.27578341960907,,12.0299997329712,0.359116762876511,0.0,,,0.0,1.0,,8.93287467956543,0.364411175251007,0.0,,0.40824830532074,6.44948959350586,62.0,,,0.0,0.0,5.24377393722534,,0.0,4.11615657806396,13.9952611923218,,0.0,0.813052535057068,,3.31708836555481,0.0,8.07939052581787,,1.27903914451599,2.63299322128296,0.0,7.27350282669067,0.0,,,1.57908487319946,1.23148417472839,4.32136726379395,0.833333313465118,,
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,,0.0,0.0554654262959957,2.74732422828674,0.0,,,8.10000038146973,-0.0229606665670872,1.63539826869965,0.0,,,0.0,,2.93877553939819,0.00449051754549146,1.17240214347839,0.0,0.0,0.0,1.75,-0.0141614200547338,0.454488426446915,394.010009765625,0.0,0.0108567327260971,0.0,0.257469356060028,0.020833333954215,76.0,3.0,0.0186339002102613,0.0,0.0718169510364532,0.0,0.0,0.0,0.666666686534882,0.0,110.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,3.0,,0.222222223877907,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.32192802429199,,0.0,,0.511243522167206,0.0,,,0.0,,0.0,,0.0,,,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,3.0,,,,,0.511587560176849,0.0,0.75,10.7744693756104,2.38110160827637,10.3320922851562,0.0,,0.0,536.335998535156,5.4989185333252,14.6641836166382,,0.0,590.284484863281,0.0,,14.3283681869507,,0.0,7.33209180831909,2.0,,774.794738769531,0.400000005960464,0.0,0.0,,,652.351623535156,,,3.0,13.0,,303.747253417969,,,,,0.760794341564178,,20.2299995422363,1.05508720874786,0.0,,,0.0,0.0,,7.72361469268799,0.977666139602661,0.0,,0.952529728412628,4.60906076431274,48.0,,,0.0,0.0,4.39026069641113,,0.272165536880493,3.34344482421875,0.5,,0.0,2.00613451004028,,2.35571956634521,,5.11154460906982,,2.69851565361023,1.30466866493225,,6.6019139289856,0.0,,,3.27736973762512,0.69780433177948,3.3783073425293,0.111111111938953,,
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,0.323851048946381,10.1363344192505,0.0,0.0,0.0,14.0,-0.247291162610054,7.97686815261841,0.0,0.0,0.0,0.0,0.0,8.31999969482422,0.179173097014427,6.64284229278564,0.0,0.0,0.0,7.03999996185303,-0.112907931208611,4.66457080841064,842.059997558594,0.0,-0.0558276250958443,5.0,3.33097386360168,0.0,180.0,0.0,2.44410824775696,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,356.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,2.19089031219482,0.0,0.0,0.0,0.0,0.0,0.335410207509995,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.867984473705292,0.0,0.381571412086487,39.5826110839844,3.74262523651123,35.3139381408691,0.0,0.0,0.0,974.154479980469,0.0,42.5378799438477,0.0,0.0,1006.76617431641,0.0,0.0,35.5415649414062,0.0,0.0,32.2320251464844,0.0,0.0,1127.88452148438,0.444444447755814,0.0,0.0,0.0,0.0,1077.31469726562,0.0,0.0,8.0,15.0,0.0,950.176452636719,0.0,0.0,0.0,0.0,3.29203581809998,0.0,110.959999084473,4.97582483291626,0.0,0.0,0.0,0.0,0.0,2.0,10.8639612197876,4.23374700546265,0.0,0.0,0.926776707172394,6.6819806098938,56.0,0.0,0.0,0.176776692271233,0.0,5.12132024765015,1.0,0.0,3.3409903049469,2.70865225791931,2.0,0.0,1.43566012382507,0.0,2.56066012382507,0.0,0.0,0.0,2.31066012382507,1.24371838569641,0.0,12.3679056167603,0.0,0.0,0.0,1.73299515247345,0.728553414344788,10.1785268783569,0.426776707172394,0.0,0.0
-InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.0,0.0,0.0,0.0787063166499138,3.86898136138916,0.0,0.0,0.0,9.55102062225342,-0.021764824166894,2.95720601081848,0.0,0.0,0.0,0.0,0.0,4.48148155212402,-0.0196638964116573,2.20034623146057,0.0,0.0,0.0,2.26843094825745,0.00064987363293767,1.58622527122498,744.010009765625,0.0,0.00132326711900532,4.0,0.681880831718445,0.115408346056938,151.0,1.0,0.396014004945755,0.0,0.0974529832601547,1.0,0.0,0.0,0.75,0.0,240.0,0.0,0.0,0.0,0.0,0.0,0.0,0.185395404696465,0.0,5.0,0.0,0.190371423959732,2.38110160827637,5.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.319485425949097,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0765515118837357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.725555837154388,0.0,0.0,13.7744693756104,0.0,14.3320922851562,2.0,0.0,0.0,794.780578613281,0.0,18.6641845703125,0.0,0.0,900.232055664062,0.0,0.0,17.9962768554688,0.0,0.0,13.9962759017944,5.0,0.0,1163.80651855469,0.428571432828903,0.0,0.0,0.0,0.0,1059.57580566406,0.0,0.0,0.0,17.0,0.0,736.548522949219,0.0,0.0,0.0,0.0,0.791937947273254,0.0,20.2299995422363,1.15334379673004,0.0,0.0,0.0,0.0,0.0,0.0,9.09601211547852,1.3539696931839,0.0,0.0,0.538451671600342,6.37700986862183,64.0,0.0,0.0,0.0,0.0,5.32368564605713,0.0,0.164266422390938,4.43315410614014,12.4071960449219,0.0,0.0,1.44017744064331,0.0,3.60758376121521,0.0,11.3998241424561,0.0,2.34362530708313,2.79330086708069,0.0,7.81709241867065,0.0,0.0,0.0,3.05891346931458,1.37313032150269,5.10738754272461,0.885919213294983,0.0,1.0
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,3.0,0.0,0.0,0.137965649366379,1.75753450393677,0.0,0.0,0.0,10.0,-0.134289294481277,0.944681644439697,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.106705017387867,0.55500340461731,0.0,0.0,0.0,5.53086423873901,-0.0455887913703918,0.193649172782898,234.009994506836,0.0,-0.000863379798829556,3.0,0.0559016987681389,0.0,81.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,138.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.980524778366089,0.0,0.5,10.3599882125854,5.90777826309204,9.49855613708496,0.0,0.0,0.0,405.862365722656,0.0,9.49855613708496,0.0,0.0,402.781585693359,0.0,0.0,9.49855613708496,0.0,3.0,9.0,0.0,0.0,417.742858886719,0.5,0.0,0.0,0.0,0.0,381.503784179688,0.0,0.0,3.0,9.0,0.0,309.803619384766,0.0,0.0,0.0,0.0,0.237170830368996,0.0,3.24000000953674,0.255516052246094,0.0,0.0,0.0,0.0,0.0,0.0,7.81999111175537,0.136930644512177,0.0,0.0,0.20412415266037,4.84606504440308,36.0,0.0,0.0,0.0,0.0,3.23205089569092,0.0,0.0,2.09077024459839,6.37712240219116,0.0,0.0,0.433012694120407,0.0,1.65775752067566,0.0,0.0,0.0,0.739198923110962,0.866025388240814,1.0,5.80058479309082,0.0,0.0,0.0,0.61237245798111,0.433012694120407,2.87536883354187,0.0,0.0,0.0
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.158862069249153,1.07716023921967,0.0,0.0,0.0,6.0,-0.0632346495985985,0.538580119609833,0.0,0.0,0.0,0.0,0.0,5.0,-0.0640473663806915,0.255833625793457,0.0,0.0,0.0,5.33333349227905,0.0677055940032005,0.079056940972805,226.020004272461,0.0,-0.0153458695858717,3.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.96907901763916,0.0,0.0,7.13445711135864,1.31037068367004,5.66446256637573,0.0,0.0,0.0,178.663284301758,0.0,4.66446256637573,0.0,0.0,157.189636230469,0.0,0.0,3.55346608161926,0.0,0.0,2.33209204673767,0.0,0.0,123.331535339355,0.400000005960464,0.0,0.0,0.0,0.0,85.7261734008789,0.0,0.0,4.0,3.0,0.0,49.2192535400391,0.0,0.0,0.0,0.0,0.0,0.0,32.2599983215332,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,1.65096366405487,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,4.0685338973999,0.0,0.0,0.0,0.0,0.0,2.2304413318634,0.0,0.0,1.0
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,0.00322314188815653,1.05156683921814,0.0,0.0,0.0,6.0,-0.0013001092011109,0.496011286973953,0.0,0.0,0.0,0.0,0.0,5.0,-4.49999570264481e-05,0.222222223877907,0.0,0.0,0.0,5.33333349227905,0.00037234285264276,0.111111111938953,195.0,0.0,-0.00156657095067203,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.623282968997955,0.0,0.200000002980232,6.0,3.61440801620483,5.0,0.0,0.0,0.0,230.989303588867,0.0,4.0,0.0,0.0,201.844818115234,0.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,160.094619750977,0.400000005960464,0.0,0.0,0.0,0.0,112.805770874023,0.0,0.0,2.0,3.0,0.0,66.7220077514648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.96540641784668,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,4.30940103530884,0.0,0.0,0.0,0.0,0.0,2.15470051765442,0.0,0.0,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0,0.0196872893720865,7.30358934402466,0.0,0.0,0.0,10.0,0.00226076738908887,3.6516854763031,0.0,0.0,0.0,0.0,0.0,2.93877553939819,-0.0132690677419305,1.68539321422577,0.0,0.0,0.0,9.14285755157471,-0.00348744099028409,2.52809000015259,639.02001953125,0.0,0.00342542259022593,0.0,0.0,0.0,74.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.666666686534882,0.0,127.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,4.17999362945557,0.0,0.0,0.0,0.0,0.0,1.05999791622162,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.833685100078583,0.0,4.32809972763062,22.2555065155029,0.0,18.4673233032227,0.0,0.0,0.0,909.141418457031,0.0,27.3582820892334,0.0,0.0,954.89501953125,6.0,0.0,17.0187110900879,0.0,0.0,6.0,0.0,0.0,1181.5283203125,0.400000005960464,0.0,0.333333343267441,0.0,0.0,682.0400390625,0.0,0.0,6.0,7.0,0.0,544.869812011719,0.0,0.0,0.0,0.0,3.37078642845154,0.0,50.5999984741211,2.80898880958557,0.0,0.0,0.0,0.0,0.0,0.0,8.41421318054199,5.61797761917114,0.0,0.0,3.12132024765015,4.207106590271,46.0,0.0,0.0,0.70710676908493,0.0,5.62132024765015,0.0,0.0,1.625,0.0,2.0,0.0,1.5,0.0,0.75,0.0,0.0,0.0,1.25,1.125,0.0,9.11999607086182,0.0,0.0,0.0,2.5,0.0,5.18359327316284,0.0,0.0,0.0
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,,0.0,0.312301576137543,4.18271827697754,0.0,,,13.4320983886719,-0.11192474514246,2.85997247695923,0.0,,,0.0,,6.25,-0.0392301380634308,1.61584985256195,0.0,0.0,0.200000002980232,3.72889423370361,-0.0194635111838579,1.0370796918869,404.040008544922,0.0,-0.0845113769173622,0.0,0.493082731962204,0.0518340393900871,274.0,1.0,0.250931710004807,0.0,0.0917531400918961,0.0,0.0,0.0,1.0,0.0,556.0,0.0,0.0,,0.0,0.0,0.0,0.151374712586403,,11.0,,0.302046418190002,3.23105955123901,0.0,0.0,,0.0,,5.0,0.0,,5.08746290206909,,0.0,,0.559634625911713,0.0,,,0.0,,0.0,0.0,0.0,,,0.107142858207226,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.782906055450439,0.0,0.0,33.9744453430176,0.0,22.8997497558594,0.0,,0.0,1053.9765625,0.0,33.4674110412598,,0.0,1191.32189941406,0.0,,40.5122566223145,,0.0,25.4959201812744,7.0,,1552.82861328125,0.5,1.0,0.0,,,1411.50964355469,0.0,0.0,0.0,23.0,,1025.44458007812,,,0.0,,1.09406077861786,,26.2999992370605,1.00937259197235,0.0,,,1.0,0.0,,12.2507123947144,1.07637071609497,0.0,,1.08377695083618,8.18587207794189,84.0,,,0.0,0.0,7.17625284194946,,0.16666667163372,5.84220790863037,8.4110107421875,,0.0,2.33387970924377,,4.33170986175537,0.0,13.8095893859863,,2.97453165054321,3.44466972351074,0.0,10.203085899353,0.0,,,3.86205959320068,2.07976794242859,5.62592029571533,1.35886800289154,,
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,,0.0,0.0165861845016479,2.845134973526,0.0,,,9.09090900421143,-0.00550848431885242,1.79872441291809,0.0,,,0.0,,4.79289960861206,-0.00387956527993083,1.06520485877991,0.0,0.0,0.0,3.26530623435974,-0.000308232178213075,0.76361358165741,566.010009765625,0.0,0.00419229129329324,3.0,0.34436047077179,0.0277777779847383,129.0,1.0,0.154744729399681,0.0,0.0356793627142906,0.0,0.0,0.0,1.0,0.0,174.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.333333343267441,3.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,1.0,,0.214076176285744,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.718197047710419,0.0,0.0,11.3599882125854,2.05068492889404,11.1661853790283,0.0,,0.0,582.018005371094,0.377964466810226,13.3323707580566,,0.0,615.16796875,0.0,,11.3323707580566,,0.0,7.16618537902832,4.0,,721.422973632812,0.5,0.0,0.0,,,597.119262695312,,,1.0,11.0,,365.232666015625,,,,,0.33052721619606,,26.0200004577637,0.35010626912117,0.0,,,0.0,0.0,,8.10444831848145,0.396364331245422,0.0,,0.492799282073975,5.3256983757019,48.0,,,0.0,0.0,4.26812601089478,,0.0,3.10135436058044,8.56995296478271,,0.0,0.841260969638824,,2.11058974266052,,7.17834424972534,,0.95495480298996,1.79753708839417,,7.00807189941406,0.0,,,1.26661968231201,0.891010880470276,4.17070245742798,0.402368932962418,,
-InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0,,0.0,0.562454223632812,3.74640512466431,0.0,,,16.0555553436279,-0.290809392929077,2.42487955093384,0.0,,,0.25,,8.99173545837402,0.122864536941051,1.59838962554932,0.0,0.0,1.41421353816986,5.68047332763672,-0.390939861536026,1.00626921653748,990.039978027344,0.0,0.432518512010574,3.0,0.487436830997467,0.0320750139653683,249.0,1.0,0.267081439495087,0.0,0.0226804614067078,1.0,0.0,0.0,0.800000011920929,0.0,636.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,3.30192732810974,1.0,0.0,,0.0,,1.0,0.0,,5.16992521286011,,0.0,,0.316138237714767,0.0,,,0.0,,0.0,0.0,0.0,,,0.0340206921100616,0.0,0.25,2.0,0.0,0.0,2.0,,0.0,,,0.876133561134338,0.0,0.125,21.0978755950928,2.84960174560547,19.9925518035889,1.0,,0.0,897.025817871094,1.83659911155701,25.5414905548096,,0.0,980.922912597656,0.0,,26.3209190368652,,0.0,28.0904273986816,5.0,,1214.66809082031,0.444444447755814,2.0,0.0,,,1225.19287109375,,0.0,4.0,23.0,,1121.29919433594,,,0.0,,0.606017112731934,,52.5999984741211,0.757164776325226,0.0,,,0.0,0.0,,13.3804693222046,0.813956320285797,0.0,,0.811611413955688,8.6850700378418,80.0,,,0.0,0.0,6.93551063537598,,0.19245009124279,5.28008127212524,8.42936229705811,,0.0,1.88854146003723,,4.17203426361084,0.0,10.5222234725952,,2.9395010471344,2.80516242980957,,10.7184152603149,0.0,,,3.74841833114624,1.62443268299103,6.05789613723755,0.972706854343414,,
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,0.0,0.0,0.536570012569427,4.35515403747559,0.0,0.0,0.0,18.0,-0.333994030952454,2.53368306159973,0.0,0.0,0.0,0.142857149243355,0.0,13.4320983886719,0.121945731341839,1.3436963558197,0.0,0.0,1.06904494762421,13.2871971130371,-0.032109722495079,0.776073515415192,1543.0400390625,0.0,0.0332669951021671,10.0,0.479556053876877,0.0,380.0,0.0,0.251981914043427,0.0,0.0,0.0,0.0,0.0,0.875,0.0,859.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.200000002980232,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.142857149243355,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.64102178812027,0.0,0.0666666701436043,21.0978755950928,3.47721409797668,18.9925518035889,0.0,0.0,0.0,734.391906738281,0.565685451030731,21.5414905548096,0.0,0.0,728.161254882812,0.0,0.0,19.6567363739014,0.0,0.0,18.6567363739014,0.0,0.0,748.130004882812,0.466666668653488,2.0,0.0,0.0,0.0,705.587524414062,0.0,0.0,4.0,17.0,0.0,661.895568847656,0.0,0.0,0.0,0.0,0.16666667163372,0.0,52.5999984741211,0.176776692271233,0.0,0.0,0.0,0.0,0.0,2.0,13.6399822235107,0.16666667163372,0.0,0.0,0.577350258827209,8.70190715789795,70.0,0.0,0.0,0.0,0.0,6.48636436462402,0.0,0.0,4.24480056762695,10.4985466003418,0.0,0.0,0.816496610641479,0.0,2.75987219810486,0.0,5.6851863861084,0.0,0.866025388240814,1.76585531234741,0.0,11.7040605545044,0.0,0.0,0.0,0.816496610641479,1.21032977104187,7.01516723632812,0.674646198749542,0.0,0.0
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,0.0,0.0,0.127675086259842,2.52216458320618,0.0,0.0,0.0,9.0,-0.0230213887989521,1.04898548126221,0.0,0.0,0.0,0.0,0.0,4.83950614929199,-0.0375570096075535,0.564107060432434,0.0,0.0,0.0,8.0,-0.0143013447523117,0.245969131588936,412.010009765625,0.0,0.00411556288599968,2.0,0.203263133764267,0.0,76.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,108.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.25,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.80708771944046,0.0,0.721124768257141,9.77446937561035,3.12012577056885,8.33209228515625,0.0,0.0,0.0,382.160522460938,2.68328166007996,9.66418361663818,0.0,0.0,367.763519287109,0.0,0.0,6.33209180831909,0.0,0.0,5.33209180831909,0.0,0.0,376.451599121094,0.5,0.0,0.0,0.0,0.0,265.290100097656,0.0,0.0,3.0,6.0,0.0,206.350921630859,0.0,0.0,0.0,0.0,0.306186228990555,0.0,17.0699996948242,0.203263133764267,0.0,0.0,0.0,1.0,0.0,0.0,7.27602100372314,0.101631566882133,0.0,0.0,0.816496610641479,4.1258978843689,34.0,0.0,0.0,0.0,0.0,3.71859741210938,0.0,0.0,1.56294882297516,2.38110160827637,0.0,0.0,0.577350258827209,0.0,0.934347689151764,0.0,3.30192732810974,0.0,0.40824830532074,0.471404522657394,0.0,6.3998122215271,0.0,0.0,0.0,0.235702261328697,0.471404522657394,3.2546010017395,0.0,0.0,0.0
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,0.0,0.0,0.0292395427823067,2.89619398117065,0.0,0.0,0.0,8.0,-0.011964843608439,1.79791843891144,0.0,0.0,0.0,0.0,0.0,7.0,-0.0024591232649982,1.09454369544983,0.0,0.0,0.0,7.19999980926514,-0.000189749858691357,0.648959219455719,428.010009765625,0.0,-5.97926509726676e-06,6.0,0.370495140552521,0.0,74.0,0.0,0.24549512565136,0.0,0.0,0.0,0.0,0.0,0.75,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.892717897891998,0.0,0.0,51.2580909729004,2.00414514541626,12.6526756286621,0.0,0.0,0.0,399.975402832031,0.0,11.6526756286621,0.0,0.0,363.579956054688,0.0,1.0,10.6526756286621,0.0,0.0,9.65267562866211,0.0,0.0,308.427764892578,0.428571432828903,0.0,0.0,0.0,0.0,251.769500732422,0.0,0.0,2.0,5.0,0.0,194.621551513672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,0.0,0.0,3.91421365737915,26.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.45710682868958,7.47342491149902,0.0,0.0,0.0,0.0,0.853553414344788,0.0,0.0,0.0,0.0,0.478553384542465,0.0,7.20660161972046,0.0,0.0,0.0,0.0,0.25,4.59583711624146,0.125,0.0,0.0
-InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.0,,0.0,0.0561558976769447,4.53776741027832,0.0,,,14.0625,-0.0182656440883875,3.00534558296204,0.0,,,0.0,,9.07407379150391,-0.0116285877302289,1.94884550571442,0.0,0.0,0.0,7.05817174911499,-0.000778372399508953,1.31613290309906,1360.01000976562,0.0,0.00791778136044741,8.0,0.758106887340546,0.0277777779847383,317.0,1.0,0.455994307994843,0.0,0.0320644564926624,0.0,0.0,0.0,0.857142865657806,0.0,594.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.333333343267441,8.0,0.0,,0.0,,2.0,0.0,,5.0,,0.0,,0.192386731505394,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.906186699867249,0.0,0.0,16.7744693756104,2.26545667648315,16.3320922851562,0.0,,0.0,844.865783691406,0.19245009124279,18.6641845703125,,0.0,878.37109375,0.0,,16.6641845703125,,0.0,12.3320922851562,4.0,0.0,980.807983398438,0.461538463830948,0.0,0.0,,,870.217651367188,0.0,0.0,1.0,16.0,,662.081115722656,,,0.0,,0.305482387542725,,20.2299995422363,0.330354064702988,0.0,,,0.0,0.0,,11.6399822235107,0.346936464309692,0.0,,0.492799282073975,7.8256983757019,68.0,,,0.0,0.0,6.03589296340942,,0.0,4.35135412216187,18.6067581176758,,0.0,0.841260969638824,,3.00790977478027,0.0,7.14251279830933,,0.95495480298996,2.36682486534119,0.0,10.4134693145752,0.0,,,1.23672640323639,1.34950733184814,6.6056342124939,0.773894667625427,,
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,,0.0,0.193338453769684,2.1477313041687,0.0,,,9.09090900421143,-0.0884026512503624,1.16398668289185,0.0,,,0.200000002980232,,4.13265323638916,-0.0306450296193361,0.733024716377258,0.0,0.0,0.0,2.84444451332092,0.0540235042572021,0.436364114284515,290.029998779297,0.0,-0.0462022200226784,0.0,0.130977600812912,0.0277777779847383,101.0,0.0,0.0515258498489857,0.0,0.0248451996594667,0.0,0.0,0.0,1.0,0.0,158.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.142258897423744,1.65096366405487,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.229099437594414,0.0,,,0.0,,0.0,,0.0,,,0.0166666675359011,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.896955549716949,,0.0,12.9089260101318,0.80820620059967,11.9965543746948,0.0,,0.0,499.414001464844,1.31037068367004,16.0482978820801,,0.0,540.00927734375,0.0,,13.8821125030518,,0.0,10.494553565979,4.0,,664.541748046875,0.5,1.0,0.0,,,555.12841796875,,,1.0,12.0,,362.627777099609,,,,,0.28908109664917,,52.8199996948242,0.329144209623337,0.0,,,0.0,,,8.26758480072021,0.328480511903763,0.0,,0.810617208480835,5.19837713241577,50.0,,,0.0,0.0,4.65136957168579,,0.117851130664349,3.06327271461487,3.96540641784668,,0.0,1.23429620265961,,2.34871697425842,,5.02304172515869,,1.66298806667328,1.79927670955658,,6.15104198455811,0.0,,,2.23812651634216,0.694305300712585,3.22177743911743,0.34104311466217,,
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.0,0.0,0.132057368755341,1.79621577262878,0.0,0.0,0.0,6.0,-0.0442985966801643,0.56762957572937,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0193438325077295,0.19245009124279,0.0,0.0,0.0,5.33333349227905,-0.00210653175599873,0.0,195.009994506836,0.0,-0.000279725209111348,1.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.706087470054626,0.0,0.5,6.77446889877319,1.63299322128296,5.33209180831909,1.0,0.0,0.0,191.229797363281,2.0,5.33209180831909,0.0,0.0,175.201019287109,0.0,0.0,3.33209204673767,0.0,0.0,2.66418385505676,0.0,0.0,160.587356567383,0.5,1.0,0.0,0.0,0.0,80.716552734375,0.0,0.0,2.0,3.0,0.0,38.0709648132324,0.0,0.0,0.0,0.0,0.235702261328697,0.0,17.0699996948242,0.0962250456213951,0.0,0.0,0.0,1.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.40824830532074,2.77005553245544,20.0,0.0,0.0,0.0,0.0,2.18252205848694,0.0,0.0,0.866025388240814,1.0,0.0,0.0,0.288675129413605,0.0,0.577350258827209,0.0,1.41421353816986,0.0,0.288675129413605,0.0,0.0,4.27005577087402,0.0,0.0,0.0,0.0,0.0,2.20689940452576,0.0,0.0,0.0
-InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.0,,0.0,0.496383905410767,5.21687841415405,0.0,,,15.8790168762207,-0.367459028959274,3.70294976234436,0.0,,,0.0,,8.0222225189209,0.152542471885681,2.54104065895081,0.0,0.0,0.210818514227867,4.48753452301025,-0.0262532401829958,1.67231631278992,1344.0400390625,0.0294627826660872,-0.00626372825354338,6.0,0.74518209695816,0.137133896350861,479.0,1.0,0.430970817804337,0.0,0.101206243038177,0.0,0.0,0.0,0.857142865657806,0.0,1131.0,0.117851130664349,0.0,,0.0,0.0,0.0,0.336770117282867,,9.0,,0.369226783514023,1.74020218849182,3.0,0.0,,0.0,,3.0,0.0,,5.39231729507446,,0.0,,0.378584206104279,0.0,,,0.0,,0.0,0.0,0.0,,,0.0402412042021751,0.0,0.5,1.0,0.0,0.0,0.0,,0.0,,,0.939066827297211,0.0,0.0,23.6833953857422,0.0,25.1590156555176,0.0,,0.0,1235.34497070312,0.0,33.4869499206543,,0.0,1390.98779296875,0.0,,29.6570148468018,,0.0,23.1587371826172,3.0,0.0,1784.51037597656,0.461538463830948,1.0,0.0,,,1595.63342285156,0.0,0.0,2.0,27.0,,1232.630859375,,,0.0,,0.795466125011444,,38.7700004577637,1.01061379909515,0.0,,,4.0,0.0,,14.4933528900146,0.995388627052307,0.0,,0.939826428890228,10.3264999389648,106.0,,,0.0,0.0,8.78997230529785,,0.201184466481209,7.37469148635864,18.127649307251,,0.0,2.34792923927307,,5.90017509460449,0.0,13.060170173645,,3.40674638748169,4.36853170394897,1.0,11.9560508728027,0.0,,,3.89488863945007,2.67214632034302,7.36116933822632,1.91190683841705,,
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,,0.0,0.506510674953461,2.38030982017517,0.0,,,11.0769233703613,-0.212684229016304,1.66720950603485,0.0,,,0.25,,5.02422142028809,0.010284423828125,0.992534101009369,0.0,0.0,0.903602004051208,2.47933888435364,-0.296291530132294,0.580881655216217,373.040008544922,0.0,0.44714629650116,0.0,0.249732464551926,0.020833333954215,131.0,1.0,0.0942435786128044,0.0,0.0383554250001907,0.0,0.0,0.0,0.75,0.0,238.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.173406690359116,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.70043992996216,,0.0,,0.263685464859009,0.0,,,0.0,,0.0,0.0,0.0,,,0.035644244402647,0.0,0.25,0.0,0.0,0.0,2.0,,0.0,,,0.791323781013489,0.0,0.16666667163372,16.0978755950928,1.55976951122284,14.9925518035889,0.0,,0.0,595.540466308594,2.39767932891846,19.3246440887451,,0.0,670.293884277344,0.0,,22.3209190368652,,0.0,21.5328044891357,2.0,,884.554748535156,0.428571432828903,1.0,0.0,,,867.864990234375,,0.0,0.0,19.0,,591.192504882812,,,,,0.56430584192276,,55.7599983215332,0.662814736366272,0.0,,,1.0,0.0,,9.84493541717529,0.652977764606476,0.0,,0.742575824260712,6.22307538986206,60.0,,,0.0,0.0,4.96339273452759,,0.164266422390938,4.25073385238647,1.14471423625946,,0.0,1.91646718978882,,3.40281295776367,0.0,7.06555128097534,,3.18009567260742,2.31909418106079,,7.4040093421936,0.0,,,3.91641092300415,1.27050149440765,3.62742948532104,0.641010880470276,,
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0,0.0,0.0,0.2427788823843,1.60324442386627,0.0,0.0,0.0,8.10000038146973,-0.0477595590054989,0.939016819000244,0.0,0.0,0.0,0.944940805435181,0.0,3.40828394889832,-0.119515009224415,0.529153943061829,0.0,0.0,0.0,1.99111115932465,0.0470188111066818,0.263418287038803,106.050003051758,0.0,0.0045747053809464,0.0,0.0717717111110687,0.0215165745466948,76.0,0.0,0.0200167987495661,0.0,0.0192450098693371,0.0,0.0,0.0,0.666666686534882,0.0,114.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.131445854902267,1.0,3.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.151817515492439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0212432779371738,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.56652957201004,0.0,0.0,13.0433835983276,0.0,11.9375801086426,0.0,0.0,0.0,344.152435302734,0.0,15.9613809585571,0.0,0.0,378.235931396484,0.0,0.0,15.7086954116821,0.0,0.0,11.3755836486816,3.0,0.0,468.666900634766,0.400000005960464,0.0,0.0,0.0,0.0,383.856811523438,1.0,0.0,2.0,12.0,0.0,187.234619140625,0.0,0.0,1.0,0.0,0.251223921775818,0.0,78.9400024414062,0.252108752727509,0.0,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.190256372094154,0.5,0.0,0.705118358135223,4.71521425247192,46.0,0.0,0.0,0.0,0.0,4.16961240768433,0.0,0.232307806611061,3.03412985801697,2.38110160827637,0.0,0.0,1.49826681613922,0.0,2.33534574508667,0.0,2.94168281555176,0.0,2.17455840110779,1.34171581268311,0.0,4.89018821716309,0.0,0.0,0.0,2.13370633125305,0.565641164779663,2.49950957298279,0.240562617778778,0.0,1.0
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,,0.0,0.163337916135788,3.34676361083984,0.0,,,11.484375,-0.084105484187603,2.10641884803772,0.0,,,0.0,,5.91499996185303,-0.00287097902037203,1.34523582458496,0.0,0.0,0.0,3.81096410751343,-0.018313929438591,0.853196442127228,631.02001953125,0.0,0.0390456914901733,1.0,0.344421952962875,0.0598527938127518,229.0,1.0,0.178317874670029,0.0,0.0500581972301006,0.0,0.0,0.0,0.800000011920929,0.0,412.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,11.0,,0.214427679777145,0.965489387512207,0.0,0.0,,0.0,,3.0,0.0,,4.90689039230347,,1.0,,0.282117545604706,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.91248744726181,0.0,0.0,16.1344566345215,0.0,16.8303699493408,0.0,,0.0,813.228393554688,0.0,21.3286457061768,,0.0,893.828674316406,0.0,,18.660737991333,,0.0,13.7159271240234,9.0,,1101.30541992188,0.444444447755814,0.0,0.0,,,936.406616210938,,,1.0,17.0,,662.014221191406,,,,,0.409280300140381,,35.25,0.462231695652008,0.0,,,0.0,0.0,,10.5102252960205,0.433283030986786,0.0,,0.696923434734344,7.34333658218384,72.0,,,0.0,0.0,6.21918916702271,,0.0,4.75290632247925,13.0774021148682,,0.0,1.21032977104187,,3.76913380622864,,10.4424104690552,,1.74684321880341,2.87761092185974,,8.3888578414917,0.0,,,2.01040077209473,1.5170863866806,4.86707878112793,0.961336851119995,,
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,0.0,0.0,0.0639917030930519,3.87132024765015,0.0,0.0,0.0,13.0,-0.0352888740599155,2.41421365737915,0.0,0.0,0.0,0.0,0.0,12.0,-7.01408644090407e-05,1.47855341434479,0.0,0.0,0.0,12.0,0.00270004174672067,0.883883476257324,1365.01000976562,0.0,0.000595284102018923,10.0,0.489276707172394,0.0,216.0,0.0,0.301776707172394,0.0,0.0,0.0,0.0,0.0,1.0,0.0,364.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.634812712669373,0.0,0.0833333358168602,13.3599882125854,4.15651702880859,12.3323707580566,0.0,0.0,0.0,607.655700683594,0.0,11.3323707580566,0.0,0.0,579.352478027344,0.0,0.0,10.3323707580566,0.0,0.0,9.33237075805664,0.0,0.0,536.286193847656,0.5,0.0,0.0,0.0,0.0,486.080657958984,0.0,0.0,4.0,10.0,0.0,432.689544677734,0.0,0.0,0.0,0.0,0.0,0.0,12.0299997329712,0.0,0.0,0.0,0.0,0.0,1.0,0.0,9.77817440032959,0.0,0.0,0.0,0.0,6.41421365737915,46.0,0.0,0.0,0.0,0.0,4.1819806098938,0.0,0.0,2.70710682868958,13.4067392349243,0.0,0.0,0.0,0.0,1.73743689060211,0.0,0.0,0.0,0.0,1.10355341434479,0.0,9.57106781005859,0.0,0.0,0.0,0.0,0.691941738128662,6.12132024765015,0.426776707172394,0.0,0.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0.0,0.0,0.290997445583344,4.09999752044678,0.0,0.0,0.0,12.0,-0.213393092155457,2.37295699119568,0.0,0.0,0.0,0.0,0.0,5.61224508285522,0.0626395270228386,0.442390441894531,0.0,0.0,0.5,6.25,0.0446662381291389,0.196669667959213,493.049987792969,0.0,-0.0251282285898924,0.0,0.120067939162254,0.0,135.0,0.0,0.0668714940547943,0.0,0.0,1.0,0.0,0.0,1.0,0.0,233.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,1.64897918701172,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.793936967849731,0.0,1.37001347541809,20.3966674804688,1.43721640110016,16.0557765960693,0.0,0.0,0.0,637.70361328125,0.961124539375305,21.5552196502686,0.0,0.0,651.527893066406,2.14913988113403,0.0,16.3555641174316,0.0,0.0,12.0512313842773,0.0,0.0,762.169738769531,0.5,1.0,0.0,0.0,0.0,582.986389160156,0.0,2.0,2.0,12.0,0.0,389.864227294922,0.0,0.0,0.0,0.0,1.82388865947723,0.0,79.4800033569336,1.03849744796753,0.333333343267441,0.0,0.0,1.0,0.0,1.0,9.61288452148438,0.300362586975098,0.0,0.0,1.49578189849854,5.51516723632812,50.0,0.0,0.0,0.25,0.0,4.92341566085815,0.0,0.0,3.20450711250305,0.0,1.0,0.0,1.94990611076355,0.0,1.30997800827026,0.0,0.333333343267441,0.0,1.55556845664978,0.719861328601837,0.0,8.55198383331299,1.0,0.0,0.0,0.837906002998352,0.615999102592468,4.66511678695679,0.31856843829155,0.0,1.0
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,2.51267528533936,0.0,0.0,0.0,9.0,-0.0234891343861818,1.38239216804504,0.0,0.0,0.0,0.0,0.0,6.125,-0.0351925380527973,0.800722181797028,0.0,0.0,0.0,8.0,-0.00172985868994147,0.441196084022522,504.010009765625,0.0,-0.000106062878330704,5.0,0.212861090898514,0.0,87.0,0.0,0.124472737312317,0.0,0.0,0.0,0.0,0.0,0.75,0.0,114.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.780838012695312,0.0,0.142857149243355,9.77446937561035,3.20884418487549,8.33209228515625,0.0,0.0,0.0,354.655151367188,0.816496610641479,8.66418361663818,0.0,0.0,335.078582763672,0.0,0.0,6.33209180831909,0.0,0.0,5.33209180831909,0.0,0.0,317.03271484375,0.428571432828903,0.0,0.0,0.0,0.0,245.973724365234,0.0,0.0,2.0,6.0,0.0,193.842208862305,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,7.11288404464722,0.0510310381650925,0.0,0.0,0.40824830532074,4.27005577087402,32.0,0.0,0.0,0.0,0.0,3.24318218231201,0.0,0.0,1.63502776622772,5.67623996734619,0.0,0.0,0.288675129413605,0.0,0.979362547397614,0.0,1.91925978660583,0.0,0.20412415266037,0.567513883113861,0.0,6.44378232955933,0.0,0.0,0.0,0.144337564706802,0.306186228990555,3.76478433609009,0.20412415266037,0.0,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,0.168022021651268,1.31947922706604,0.0,0.0,0.0,3.20000004768372,-0.0895852074027061,0.827350258827209,0.0,0.0,0.0,0.0,0.0,1.44000005722046,0.00557419145479798,0.510310351848602,0.0,0.0,0.0,0.639999985694885,0.0,0.0,149.009994506836,0.102062076330185,0.0,4.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.176776692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.294995725154877,0.0,0.0,5.77446889877319,0.0,5.66418409347534,0.0,0.0,0.0,150.798736572266,0.0,5.66418409347534,0.0,0.0,150.494125366211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,150.034713745117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.5355339050293,0.0,0.0,0.0,0.0,2.5,20.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,1.25,4.24264049530029,0.0,0.0,0.0,0.0,0.883883476257324,0.0,0.0,0.0,0.0,0.0,0.0,3.23667550086975,0.0,0.0,0.0,0.0,0.0,2.0773503780365,0.0,0.0,0.0
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,0.0531855337321758,5.38134145736694,0.0,0.0,0.0,12.0,-0.029333308339119,4.07282114028931,0.0,0.0,0.0,0.0,0.0,11.0,0.00139558664523065,2.70314264297485,0.0,0.0,0.0,11.1111106872559,0.0023224176838994,1.85339784622192,957.02001953125,0.0,-0.0143098924309015,8.0,1.2695289850235,0.0,182.0,0.0,0.868686199188232,0.0,0.0,0.0,0.0,0.0,0.833333313465118,0.0,286.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.724383890628815,0.0,0.0909090936183929,24.2555065155029,3.60309743881226,17.6791400909424,0.0,0.0,0.0,812.207763671875,0.0,16.6791400909424,0.0,0.0,775.087524414062,0.0,0.0,15.6791410446167,0.0,0.0,11.3395700454712,0.0,0.0,714.576721191406,0.454545468091965,0.0,0.0,0.0,0.0,635.462036132812,0.0,0.0,6.0,9.0,0.0,555.460754394531,0.0,0.0,0.0,0.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.07106781005859,0.0,0.0,0.0,0.0,5.91421365737915,42.0,0.0,0.0,0.0,0.0,3.82842707633972,0.0,0.0,2.45710682868958,8.88671493530273,2.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.978553414344788,0.0,10.1063442230225,0.0,0.0,0.0,0.0,0.603553414344788,7.37831497192383,0.364276707172394,0.0,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,2.0,0.0,0.0,0.197031334042549,1.52333450317383,0.0,0.0,0.0,8.0,-0.0318293534219265,0.827160179615021,0.0,0.0,0.0,0.0,0.0,7.0,-0.0521659031510353,0.408113896846771,0.0,0.0,0.0,7.19999980926514,0.00860859267413616,0.174303397536278,169.020004272461,0.0,0.0197225213050842,4.0,0.0559016987681389,0.0,74.0,0.0,0.0125000001862645,0.0,0.0,0.0,0.0,0.0,0.75,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.705347180366516,0.0,0.0,8.7199764251709,0.0,7.33237028121948,0.0,0.0,0.0,244.528839111328,0.0,6.33237028121948,0.0,0.0,227.976898193359,0.0,0.0,5.33237028121948,0.0,2.0,4.33237028121948,0.0,0.0,196.422775268555,0.428571432828903,0.0,0.0,0.0,0.0,154.321517944336,0.0,0.0,0.0,5.0,0.0,110.238548278809,0.0,0.0,0.0,0.0,0.0,0.0,47.5800018310547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,0.0,0.0,3.91421365737915,26.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.45710682868958,7.47342491149902,0.0,0.0,0.0,0.0,0.853553414344788,2.0,0.0,0.0,0.0,0.478553384542465,0.0,4.72285413742065,0.0,0.0,0.0,0.0,0.25,2.65432047843933,0.125,0.0,0.0
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,0.0,0.0,0.226065590977669,4.38809823989868,0.0,0.0,0.0,6.125,-0.172798112034798,3.69212532043457,0.0,0.0,0.0,0.0,0.0,2.08264470100403,0.0812896341085434,2.60953259468079,0.0,0.0,0.0,1.25,-0.0416566878557205,1.30925416946411,113.050003051758,0.0481125228106976,0.0201323684304953,0.0,0.185576871037483,0.283473342657089,51.0,0.0,0.0,0.0,0.556730628013611,0.0,0.0,0.0,0.333333343267441,0.0,59.0,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.288675129413605,1.88988161087036,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.938127040863037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.321428567171097,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.286864817142487,0.0,0.0,138.494247436523,0.0,25.622766494751,3.0,0.0,0.0,740.877014160156,0.0,50.0307159423828,0.0,0.0,814.04443359375,0.0,3.0,86.3852996826172,0.0,0.0,88.5161819458008,0.0,0.0,1034.06103515625,0.25,0.0,0.0,0.0,0.0,557.648315429688,0.0,0.0,2.0,7.0,0.0,120.459175109863,0.0,0.0,0.0,0.0,2.31833243370056,0.0,25.7800006866455,2.97789216041565,0.5,0.0,0.0,0.0,2.0,0.0,6.14626455307007,4.05593919754028,0.0,0.0,0.760079681873322,3.69837737083435,38.0,0.0,0.0,0.0,0.0,3.5311439037323,0.0,0.16666667163372,2.51971244812012,0.0,0.0,0.0,1.41023671627045,0.0,1.83019411563873,0.0,0.0,0.0,1.74368977546692,0.849515795707703,0.0,8.62393379211426,0.0,0.0,0.0,1.61931610107422,0.0962250456213951,4.88971424102783,0.0,0.0,0.0
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,,0.0,0.227745860815048,3.0898642539978,0.0,,,11.484375,-0.081594318151474,1.90914392471313,0.0,,,0.100000001490116,,5.36507940292358,-0.0167389214038849,1.16444194316864,0.0,0.0,0.400000005960464,3.5,-0.0170879382640123,0.784001350402832,466.029998779297,0.0,-0.103683143854141,0.0,0.28869241476059,0.0555555559694767,240.0,0.0,0.14853872358799,0.0,0.0475256592035294,0.0,0.0,0.0,1.0,0.0,404.0,0.0,0.0,,0.0,0.0,0.0,0.16666667163372,,12.0,0.0,0.284517794847488,1.53261888027191,0.0,0.0,0.0,0.0,0.0,4.0,0.0,,4.90689039230347,,0.0,,0.285153955221176,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.746359705924988,0.0,0.0,17.3234062194824,0.0,17.3283672332764,0.0,0.0,0.0,757.068176269531,0.0,23.6567363739014,,0.0,845.770385742188,0.0,,20.6567363739014,,0.0,13.3283681869507,8.0,0.0,1080.40161132812,0.5,0.0,0.0,,,928.997131347656,0.0,0.0,0.0,18.0,,640.563598632812,0.0,,0.0,0.0,0.397308826446533,0.0,49.689998626709,0.416819870471954,0.0,,,0.0,0.0,1.0,10.6733617782593,0.447082191705704,0.0,,0.985598564147949,7.23718357086182,74.0,,,0.0,0.0,6.48749780654907,,0.0,4.93752384185791,8.69190216064453,,0.0,1.62954914569855,0.0,3.60103964805603,0.0,12.3619976043701,,1.96420383453369,3.21497464179993,0.0,7.92147779464722,0.0,,,2.76322031021118,1.65425360202789,4.49819612503052,1.06531405448914,,2.0
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,,0.0,0.196223646402359,1.67666685581207,0.0,,,7.11111116409302,-0.0632289424538612,1.06372153759003,0.0,,,0.25,,3.23966932296753,-0.00166911992710084,0.587186932563782,0.0,0.0,0.0,1.70414197444916,-0.0791966766119003,0.315203547477722,153.020004272461,0.0,0.0466096736490726,0.0,0.0813550129532814,0.0277777779847383,67.0,1.0,0.0202667620033026,0.0,0.0284601077437401,0.0,0.0,0.0,0.666666686534882,0.0,86.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.147883057594299,0.0,,,0.0,,0.0,,0.0,,,0.0215165745466948,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.569608628749847,,0.0,10.5489377975464,0.0,9.66418361663818,0.0,,0.0,374.6103515625,0.0,11.9962759017944,,0.0,405.678802490234,0.0,,11.6604595184326,,0.0,6.77074480056763,4.0,,487.115997314453,0.400000005960464,1.0,0.0,,,380.551849365234,,,0.0,10.0,,142.357681274414,,,,,0.279316931962967,,37.2999992370605,0.260628938674927,0.0,,,1.0,,,6.69023466110229,0.203779503703117,0.0,,0.402368932962418,4.3425350189209,40.0,,,0.0,0.0,3.43006896972656,,0.117851130664349,2.81349611282349,5.08567523956299,,0.0,1.06903564929962,,1.99955224990845,,5.67623996734619,,1.40829122066498,1.20977282524109,,4.74221324920654,0.0,,,1.30473780632019,0.469913214445114,2.5753345489502,0.176776692271233,,
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,,0.0,0.211717575788498,2.73666429519653,0.0,,,8.10000038146973,-0.0657668933272362,1.60979604721069,0.0,,,0.25,,3.40828394889832,0.00831478927284479,0.998562455177307,,0.0,0.0,1.99111115932465,-0.0708924755454063,0.642663598060608,135.029998779297,0.0,-0.0199925117194653,0.0,0.212192192673683,0.0240562614053488,80.0,1.0,0.036839447915554,0.0,0.0718927383422852,0.0,0.0,0.0,0.666666686534882,0.0,115.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.184195280075073,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.32192802429199,,0.0,,0.475209891796112,0.0,,,0.0,,0.0,,0.0,,,0.0215165745466948,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.545226752758026,,0.0,54.8070297241211,0.0,16.3168601989746,0.0,,0.0,563.718017578125,0.0,25.3016262054443,,0.0,617.113403320312,0.0,,24.9658107757568,,0.0,20.0760955810547,3.0,,767.8984375,0.400000005960464,1.0,0.0,,,623.418884277344,,,0.0,12.0,,294.087585449219,,,,,0.625516712665558,,37.2999992370605,0.689043164253235,0.0,,,1.0,,,7.56047773361206,0.780669569969177,0.0,,0.6910440325737,4.73638200759888,46.0,,,0.0,0.0,4.06383609771729,,0.117851130664349,3.14904141426086,2.62074136734009,,0.0,1.4182003736496,,2.21913194656372,,7.48569059371948,,1.83720648288727,1.67126762866974,,6.62882375717163,0.0,,,2.34755921363831,0.587806642055511,3.46799850463867,0.212378948926926,,
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,1.0,0.0,0.0,0.0844341218471527,3.3507137298584,0.0,0.0,0.0,10.0,-0.0301464945077896,1.51944065093994,0.0,0.0,0.0,0.0,0.0,4.0,-0.0126842586323619,0.64190000295639,0.0,0.0,0.0,5.53086423873901,0.000686282524839044,0.603778839111328,535.010009765625,0.0,-7.02377146808431e-05,2.0,0.0833333358168602,0.0,83.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,131.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.333333343267441,0.0,1.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.933999180793762,0.0,0.0,0.0,0.0,0.0,0.079056940972805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.710581958293915,0.0,1.43247032165527,10.7744693756104,4.49915361404419,9.33209228515625,1.0,0.0,0.0,459.172515869141,1.89148318767548,12.9962759017944,0.0,0.0,467.463012695312,1.68179285526276,0.0,9.66418361663818,0.0,1.0,6.33209180831909,0.0,0.0,549.5869140625,0.5,0.0,0.0,0.0,0.0,396.225341796875,0.0,0.0,3.0,9.0,0.0,276.602081298828,0.0,0.0,0.0,0.0,0.793635547161102,0.0,20.2299995422363,0.519319832324982,0.0,0.0,0.0,0.0,0.0,0.0,8.19867038726807,0.71161824464798,0.0,0.0,1.61535501480103,4.47716236114502,42.0,0.0,0.0,0.25,0.0,4.45028877258301,0.0,0.0,2.35557126998901,1.65096366405487,0.0,0.0,1.74578189849854,0.0,0.856189012527466,0.0,1.5,0.0,1.27312934398651,0.883536458015442,0.0,7.01612758636475,2.38110160827637,0.0,0.0,1.39384686946869,0.20412415266037,3.67878413200378,0.0,0.0,1.0
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,,0.0,0.0563906729221344,1.83554911613464,0.0,,,6.125,-0.0184875503182411,1.03397142887115,0.0,,,0.0,,2.51999998092651,-0.0115306871011853,0.544763445854187,,0.0,0.0,1.79999995231628,-0.000449547660537064,0.380460470914841,200.009994506836,0.0,0.00821309071034193,0.0,0.0804007574915886,0.0277777779847383,58.0,1.0,0.0,0.0,0.0402003787457943,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,,,0.241202265024185,0.0,,,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.709857225418091,,0.0,8.77446937561035,1.63299322128296,8.33209228515625,0.0,,0.0,349.810272216797,1.0,10.6641836166382,,0.0,369.928619384766,0.0,,7.66418409347534,,0.0,2.33209204673767,4.0,,438.293243408203,0.400000005960464,0.0,0.0,,,290.995086669922,,,1.0,7.0,,75.1603927612305,,,,,0.278516381978989,,20.2299995422363,0.219658941030502,0.0,,,0.0,,,5.98312759399414,0.246867805719376,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,,5.65685415267944,,0.760079681873322,1.30473780632019,,4.75661468505859,0.0,,,1.13807117938995,0.333333343267441,2.54497408866882,0.0,,
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,,0.0,0.138233870267868,1.97443914413452,0.0,,,7.11111116409302,-0.0584898926317692,1.31542837619781,0.0,,,0.0,,3.23966932296753,-0.0137306666001678,0.719017624855042,0.0,0.0,0.0,1.70414197444916,0.0108015416190028,0.372509866952896,217.009994506836,0.0,-0.00779237831011415,0.0,0.112065367400646,0.0277777779847383,67.0,2.0,0.0291320774704218,0.0,0.0438152849674225,0.0,0.0,0.0,0.666666686534882,0.0,86.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.142258897423744,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.227670907974243,0.0,,,0.0,,0.0,,0.0,,,0.0481125228106976,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.574230194091797,0.0,0.0,9.77446937561035,1.70639371871948,9.33209228515625,0.0,,0.0,421.653839111328,1.41421353816986,11.3320922851562,,0.0,454.935119628906,0.0,,10.6641836166382,,0.0,5.99627590179443,4.0,,549.718139648438,0.400000005960464,1.0,0.0,,,432.431579589844,,,1.0,10.0,,161.649627685547,,,,,0.463579058647156,,17.0699996948242,0.431221038103104,0.0,,,1.0,,,6.69023466110229,0.348336428403854,0.0,,0.402368932962418,4.3425350189209,40.0,,,0.0,0.0,3.43006896972656,,0.117851130664349,2.81349611282349,5.08567523956299,,0.0,1.06903564929962,,1.99955224990845,,5.67623996734619,,1.40829122066498,1.20977282524109,,5.29499959945679,0.0,,,1.30473780632019,0.469913214445114,2.85172772407532,0.176776692271233,,
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,,0.0,0.305643141269684,2.43491053581238,0.0,,,9.09090900421143,-0.206847339868546,1.51729559898376,0.0,,,0.0,,4.13265323638916,0.0992873162031174,0.829810678958893,0.0,0.0,0.5,2.5,-0.0288956817239523,0.554462015628815,214.029998779297,0.0,0.000288777780951932,0.0,0.241227939724922,0.0277777779847383,113.0,1.0,0.0808981508016586,0.0,0.0453859269618988,0.0,0.0,0.0,0.75,0.0,160.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,1.31037068367004,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.313982248306274,0.0,,,0.0,,0.0,,0.0,,,0.0138888889923692,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.901446044445038,0.0,0.0,20.2616920471191,0.894427180290222,13.9480133056641,0.0,,0.0,539.812255859375,0.908560276031494,19.3421268463135,,0.0,587.377868652344,0.0,,18.5639343261719,,0.0,11.2801055908203,4.0,,724.135009765625,0.428571432828903,1.0,0.0,,,607.418395996094,,,0.0,13.0,,337.951782226562,,,,,0.472263514995575,,26.2999992370605,0.436471730470657,0.0,,,0.0,0.0,,8.26758480072021,0.440813153982162,0.0,,0.6910440325737,5.23638200759888,50.0,,,0.0,0.0,4.40548419952393,,0.117851130664349,3.509202003479,3.30192732810974,,0.0,1.49750399589539,,2.18823194503784,0.0,7.06555128097534,,1.6887115240097,1.62847018241882,,6.75979089736938,0.0,,,1.85322630405426,0.959815144538879,3.45481038093567,0.396574229001999,,
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,0.0,0.0,0.445106387138367,3.01381969451904,0.0,0.0,0.0,10.0833330154419,-0.265867084264755,1.77277231216431,0.0,0.0,0.0,0.0,0.0,4.88888883590698,0.0227506589144468,1.06761682033539,0.0,0.0,0.63245552778244,3.515625,0.107959978282452,0.432068049907684,544.030029296875,0.0833333358168602,-0.170092031359673,4.0,0.233612984418869,0.0589255653321743,136.0,1.0,0.122363425791264,0.0,0.0240562614053488,0.0,0.0,0.0,0.75,0.0,223.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0721687823534012,1.31037068367004,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.58496236801147,0.0,0.0,0.0,0.336294502019882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0294627826660872,0.0,0.333333343267441,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.813347935676575,0.0,0.5,14.3234071731567,1.36611783504486,13.6604595184326,1.0,0.0,0.0,506.88427734375,2.78495335578918,17.7670211791992,0.0,0.0,537.266418457031,0.0,0.0,13.7670211791992,0.0,0.0,9.32836818695068,0.0,0.0,638.505493164062,0.428571432828903,2.0,0.0,0.0,0.0,443.938842773438,0.0,0.0,3.0,11.0,0.0,347.950439453125,0.0,0.0,0.0,0.0,0.459708988666534,0.0,35.5299987792969,0.387211829423904,0.0,0.0,0.0,0.0,0.0,2.0,8.97469139099121,0.202289432287216,0.0,0.0,0.773159742355347,5.69837713241577,54.0,0.0,0.0,0.0,0.0,4.94913339614868,0.0,0.235702261328697,3.64307284355164,3.30192732810974,0.0,0.0,1.64011943340302,0.0,2.1309654712677,0.0,4.06965494155884,0.0,1.18986868858337,1.13915002346039,0.0,7.33762884140015,0.0,0.0,0.0,0.985059142112732,0.797245919704437,4.14135074615479,0.461675941944122,0.0,0.0
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,,0.0,0.381280779838562,2.45632076263428,0.0,,,12.0714282989502,-0.168750241398811,1.48223352432251,0.0,,,0.721124768257141,,4.24489784240723,0.113098442554474,0.910287320613861,0.0,0.0,0.0,2.99432897567749,-0.028072252869606,0.5373694896698,142.070007324219,0.0,-0.317457616329193,0.0,0.185482487082481,0.0240562614053488,126.0,1.0,0.0607890188694,0.0,0.0335447043180466,0.0,0.0,0.0,1.0,0.0,279.0,0.0,0.0,,0.0,0.0,1.0,0.0680413842201233,,5.0,,0.141345784068108,1.65096366405487,0.0,1.65096366405487,,0.0,,3.0,0.0,,4.80735492706299,,0.0,,0.382662236690521,0.0,,,0.0,,0.0134987309575081,,0.0,,,0.0603216663002968,0.0,0.0,0.0,0.00389674794860184,0.0,0.0,,0.0,,,0.745844066143036,0.0,0.0,21.1895275115967,0.0,17.350564956665,0.0,,0.0,487.724243164062,0.0,29.686695098877,,0.0,563.487915039062,0.0,,25.981819152832,,0.0,27.8475952148438,3.0,,772.481567382812,0.5,0.0,0.0,,,713.579223632812,,,1.0,20.0,,511.052795410156,,,,,0.587254524230957,,54.3699989318848,0.663491129875183,0.0,,,0.0,0.0,,10.930721282959,0.681526958942413,0.0,,2.24196767807007,6.32038593292236,70.0,,,0.288675129413605,0.0,6.79861450195312,,0.537748694419861,4.13460493087769,1.65096366405487,,0.117851130664349,3.01694202423096,,3.19801902770996,,5.85380077362061,,4.18998670578003,2.78661441802979,,6.57686805725098,1.04004192352295,,,6.80650806427002,1.2486971616745,3.36734247207642,0.525238394737244,,
-InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,,0.0,0.359296292066574,1.58139872550964,0.0,,,11.0,-0.113232351839542,0.939471364021301,0.0,,,0.944940805435181,,4.79289960861206,0.0085165724158287,0.526366531848907,,0.0,0.0,2.84444451332092,-0.186019986867905,0.295303374528885,115.040000915527,0.0,0.112789168953896,0.0,0.0721198245882988,0.0277777779847383,-1474836480.0,0.0,0.0237628296017647,0.0,0.0138888889923692,1.0,0.0,0.0,999.0009765625,0.0,10000000000.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,0.0,,0.131445854902267,2.38110160827637,5.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.1178123280406,0.0,,,0.0,,0.0,,0.0,,,0.0131761571392417,0.0,0.0,1.0,0.0,0.0,0.0,,,,,,,0.0,15.9871921539307,0.0,10.9962759017944,0.0,,0.0,400.765594482422,0.0,15.1028366088867,,0.0,440.647491455078,0.0,,14.3246440887451,,0.0,11.2093982696533,4.0,,547.607177734375,0.999000012874603,1.0,0.0,,,451.277282714844,,,0.0,12.0,,226.817337036133,,,,,0.19424507021904,,60.3600006103516,0.171847939491272,0.0,,,0.0,,,7.56047773361206,0.1283198595047,0.0,,0.705118358135223,4.71521425247192,46.0,,,0.0,0.0,4.16961240768433,,0.232307806611061,3.03412985801697,3.96540641784668,,0.0,1.49826681613922,,2.33534574508667,,5.55315780639648,,2.17455840110779,1.34171581268311,,4.66486310958862,0.0,,,2.13370633125305,0.565641164779663,2.50508117675781,0.240562617778778,,
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,0.0,0.0,0.159825444221497,2.87660050392151,0.0,0.0,0.0,6.0,-0.0318429954349995,2.62928676605225,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0662257596850395,0.253546267747879,0.0,0.0,0.0,3.0,-0.0101871890947223,0.0,91.0299987792969,0.0,0.0283432155847549,2.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.566946685314178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.521568953990936,0.0,0.0,93.2906494140625,0.0,16.6374435424805,1.0,0.0,0.0,364.503234863281,0.0,22.2901191711426,0.0,0.0,339.024841308594,0.0,2.0,61.1048355102539,0.0,0.0,8.86197566986084,0.0,0.0,306.55859375,0.5,0.0,0.0,0.0,0.0,180.809051513672,0.0,0.0,2.0,4.0,0.0,33.2800483703613,0.0,0.0,0.0,0.0,1.36700749397278,0.0,20.2299995422363,0.497954994440079,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.288675129413605,2.80806040763855,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.5,0.0,0.0,0.577350258827209,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,0.0,6.36669921875,0.0,0.0,0.0,0.0,0.0,3.65534782409668,0.0,0.0,1.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.0,0.249357908964157,4.30751323699951,0.0,0.0,0.0,7.0,-0.0902454033493996,2.22692251205444,0.0,0.0,0.0,0.0,0.0,1.85185182094574,-0.121731474995613,0.0,0.0,0.0,0.0,2.66666674613953,0.0872979238629341,0.0,7.05000019073486,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,42.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,2.21354651451111,0.0,0.0,0.0,0.0,0.0,0.420848786830902,0.0,0.0,0.0,0.0,1.43159306049347,0.0,0.0,0.0,0.541091322898865,0.0,0.0,0.0,0.0,0.0,0.0,0.597106635570526,0.0,0.0,45.5637664794922,0.0,15.7586870193481,1.0,0.0,0.0,522.301208496094,0.0,49.6097030639648,0.0,0.0,541.497863769531,0.0,0.0,52.2765197753906,0.0,0.0,0.0,0.0,0.0,628.735656738281,0.333333343267441,0.0,0.0,0.0,0.0,319.885223388672,0.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,3.78763914108276,0.0,0.0,0.954395353794098,0.0,5.0,0.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,0.0,1.65470051765442,2.94337558746338,30.0,0.0,0.0,0.288675129413605,0.0,3.52072596549988,0.0,0.866025388240814,1.73205077648163,0.0,0.0,0.288675129413605,2.5980761051178,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,6.74681758880615,0.0,0.0,0.0,0.0,0.0,3.29882264137268,0.0,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,,0.0,0.056159932166338,2.02000045776367,0.0,,,7.11111116409302,-0.0182580482214689,1.34458863735199,0.0,,,0.0,,3.23966932296753,-0.0116461254656315,0.731650173664093,,0.0,0.0,2.0,-0.000771599356085062,0.448296964168549,289.010009765625,0.0,0.00794073846191168,1.0,0.184874922037125,0.0277777779847383,77.0,1.0,0.039283711463213,0.0,0.0320644564926624,0.0,0.0,0.0,1.0,0.0,90.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.333333343267441,1.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.192386731505394,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.820757329463959,,0.0,9.77446937561035,1.85053586959839,9.33209228515625,0.0,,0.0,420.4736328125,0.63245552778244,11.6641836166382,,0.0,446.806182861328,0.0,,9.66418361663818,,0.0,4.33209180831909,4.0,,530.289916992188,0.5,0.0,0.0,,,405.135162353516,,,1.0,9.0,,163.543014526367,,,,,0.340000182390213,,20.2299995422363,0.311286211013794,0.0,,,0.0,,,6.69023466110229,0.257157266139984,0.0,,0.492799282073975,4.3256983757019,40.0,,,0.0,0.0,3.53414583206177,,0.0,2.7127788066864,4.88359355926514,,0.0,0.901047587394714,,1.73736357688904,,6.59753942489624,,0.937443673610687,1.37377345561981,,5.46372127532959,0.0,,,1.06903564929962,0.686886727809906,3.1056342124939,0.117851130664349,,
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,0.0,2.0,0.0548681356012821,2.49827432632446,0.0,,0.0,7.63888883590698,-0.0177934989333153,1.76662147045135,0.0,0.0,0.0,0.0,0.0,3.1640625,-0.00858565140515566,1.20831203460693,0.0,0.0,0.0,1.451247215271,-0.0010085750836879,0.781921207904816,290.010009765625,0.0,-4.61583003925625e-05,0.0,0.333568274974823,0.0518340393900871,99.0,2.0,0.164222106337547,0.0,0.068462461233139,0.0,0.0,0.0,0.666666686534882,0.0,140.0,0.0,0.0,0.0,0.0,0.0,0.0,0.151374712586403,0.0,8.0,0.0,0.27130451798439,2.38110160827637,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.45943164825439,,0.0,,0.220051839947701,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0426901616156101,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.852088451385498,0.0,0.0,11.7744693756104,0.0,12.3320922851562,0.0,0.0,0.0,626.8232421875,0.0,16.6641845703125,0.0,0.0,718.60205078125,0.0,0.0,15.9962759017944,0.0,0.0,9.99627590179443,7.0,0.0,954.6337890625,0.400000005960464,0.0,0.0,,0.0,833.53857421875,0.0,0.0,0.0,15.0,0.0,431.436798095703,0.0,0.0,0.0,0.0,0.491756230592728,0.0,20.2299995422363,0.650328814983368,0.0,0.0,0.0,0.0,0.0,0.0,7.68179845809937,0.681792080402374,0.0,,0.538451671600342,5.37700986862183,56.0,0.0,0.0,0.0,0.0,4.61657905578613,0.0,0.164266422390938,3.93315386772156,8.73702907562256,0.0,0.0,1.44017744064331,0.0,3.25998306274414,0.0,10.127366065979,0.0,2.34362530708313,2.51337766647339,0.0,5.98866558074951,0.0,0.0,0.0,3.03280854225159,1.37143313884735,3.54497408866882,0.810480415821075,0.0,1.0
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,1.0,0.0,0.0,0.10608883947134,0.650913178920746,0.0,0.0,0.0,5.0,-0.0167555343359709,0.2356246560812,0.0,0.0,0.0,0.0,0.0,4.0,-0.0390853472054005,0.0645497217774391,0.0,0.0,0.0,4.0,0.00180173292756081,0.0,61.0099983215332,0.0,0.000994729925878346,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.551418423652649,0.0,0.0,5.35998821258545,1.65096366405487,4.16618537902832,0.0,0.0,0.0,128.36474609375,0.0,3.16618514060974,0.0,0.0,108.484382629395,0.0,0.0,2.16618514060974,0.0,1.0,1.16618525981903,0.0,0.0,77.774055480957,0.5,1.0,0.0,0.0,0.0,43.5082511901855,0.0,0.0,0.0,2.0,0.0,16.8470191955566,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,1.0,0.0,0.0,0.0,0.0,0.0,2.93877744674683,0.0,0.0,0.0,0.0,0.0,1.39365673065186,0.0,0.0,0.0
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,1.0,,0.0,0.358319878578186,2.1903669834137,0.0,,,10.0833330154419,-0.201477602124214,1.31899738311768,0.0,,,0.0,,3.80622839927673,0.044655941426754,0.765069484710693,0.0,0.0,0.0,2.77777767181396,0.0289988331496716,0.461895495653152,124.040000915527,0.0,0.0113197425380349,0.0,0.16195285320282,0.0277777779847383,112.0,2.0,0.0629374012351036,0.0,0.0277777779847383,0.0,0.0,0.0,1.0,0.0,193.0,0.0,0.0,,0.0,0.0,1.0,0.0833333358168602,,4.0,,0.100592233240604,0.5,0.0,1.15470051765442,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,0.300806999206543,0.0,,,0.0,,0.0134987309575081,,0.0,,,0.0357142873108387,0.0,0.0,0.0,0.00449957698583603,0.0,0.0,,0.0,,,0.771942436695099,0.0,0.0,16.8661212921143,0.0,13.9115409851074,0.0,,0.0,440.087921142578,0.0,23.4176731109619,,0.0,492.637237548828,0.0,,18.8230819702148,,1.0,14.8230810165405,4.0,,635.586669921875,0.5,0.0,0.0,,,537.312866210938,,,1.0,15.0,,325.811096191406,,,,,0.435035198926926,,23.7900009155273,0.417628526687622,0.0,,,0.0,0.0,,9.19023418426514,0.395844787359238,0.0,,1.71448707580566,5.53702354431152,58.0,,,0.288675129413605,0.0,5.50382852554321,,0.433012694120407,3.58490467071533,4.94145393371582,,0.144337564706802,2.30946588516235,,2.4483540058136,,6.26120090484619,,2.58978915214539,1.93622601032257,,5.89050817489624,1.74706780910492,,,3.20201301574707,1.01307117938995,3.11192059516907,0.534517824649811,,
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,,0.0,0.115718580782413,2.48500919342041,0.0,,,11.0769233703613,0.00488941185176373,1.60023438930511,0.0,,,1.44224953651428,,4.48148155212402,-0.00726375402882695,0.908044517040253,0.0,0.0,0.0,2.72108840942383,-0.00685753207653761,0.545857548713684,205.059997558594,0.0,-0.0708917006850243,0.0,0.23871710896492,0.0240562614053488,123.0,1.0,0.0595029816031456,0.0,0.0455728359520435,0.0,0.25,0.0,1.0,0.0,240.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.146608799695969,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,0.0,,0.357958495616913,0.0,,,0.0,,0.0,,0.0,,,0.0604486875236034,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.547506332397461,0.0,0.0,16.8178520202637,1.14471423625946,15.5462341308594,0.0,,0.0,520.869018554688,1.5,21.5420475006104,,0.0,590.211669921875,0.0,,21.4876613616943,,0.0,18.0132789611816,3.0,,780.119567871094,0.5,0.0,0.0,,,712.9287109375,,,1.0,18.0,,442.694610595703,,,,,0.642356038093567,,68.2799987792969,0.643627762794495,0.0,,,0.0,,,10.0080718994141,0.635187149047852,0.0,,1.20511829853058,6.01974439620972,62.0,,,0.0,0.0,5.70230436325073,,0.398974478244781,4.09772968292236,1.65096366405487,,0.0,2.49942326545715,,2.92551803588867,,5.85380077362061,,3.04623436927795,2.08057975769043,,6.75947093963623,0.0,,,3.673011302948,1.45856332778931,3.41554427146912,0.481853455305099,,
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.0,,0.0,0.113161109387875,2.77462959289551,0.0,,,8.10000038146973,-0.0592368766665459,1.59130620956421,0.0,,,0.0,,3.40828394889832,0.0120586138218641,1.03501641750336,,0.0,0.0,2.28571438789368,0.00657617952674627,0.623056411743164,166.029998779297,0.0,-0.0402447357773781,0.0,0.229705110192299,0.0277777779847383,80.0,1.0,0.0710631236433983,0.0,0.0684433579444885,0.0,0.0,0.0,0.666666686534882,0.0,117.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,1.65096366405487,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,,,0.466561853885651,0.0,,,0.0,,0.0,,0.0,,,0.0186339002102613,0.0,0.0,1.0,0.0,0.0,0.0,,,,,0.639151751995087,,0.0,54.3925476074219,0.0,16.1509532928467,0.0,,0.0,597.243713378906,0.0,25.3570938110352,,0.0,648.301635742188,0.0,,23.3019046783447,,0.0,19.3019046783447,4.0,,795.302795410156,0.400000005960464,1.0,0.0,,,632.570495605469,,,0.0,11.0,,346.881408691406,,,,,0.585909008979797,,44.0800018310547,0.657456278800964,0.0,,,0.0,,,7.56047773361206,0.691475987434387,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.27587413787842,,0.16666667163372,2.91976571083069,3.53277564048767,,0.0,1.38960480690002,,2.08652830123901,,6.4474196434021,,1.52280783653259,1.57210290431976,,6.72057580947876,0.0,,,1.98179233074188,0.603098630905151,3.52695441246033,0.328532844781876,,
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,,0.0,0.369688898324966,2.84659814834595,0.0,,,12.0714282989502,-0.185617685317993,1.79688107967377,0.0,,,0.814325273036957,,5.18559551239014,0.13026137650013,1.10475945472717,0.0,0.0,0.814325273036957,2.99432897567749,-0.121132485568523,0.719706177711487,218.059997558594,0.0,-0.127798691391945,0.0,0.313050210475922,0.0240562614053488,144.0,1.0,0.114158689975739,0.0,0.0500636547803879,0.0,0.0,0.0,0.75,0.0,291.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.146608799695969,3.14734530448914,0.0,0.0,,0.0,,3.0,0.0,,4.80735492706299,,0.0,,0.404635220766068,0.0,,,0.0,,0.0,0.0,0.0,,,0.0414203181862831,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.895174264907837,0.0,0.0,25.170618057251,0.646330416202545,18.2211303710938,0.0,,0.0,665.404541015625,1.15470051765442,26.113151550293,,0.0,753.2607421875,0.0,,27.3908576965332,,0.0,26.9880466461182,3.0,,993.983459472656,0.428571432828903,1.0,0.0,,,956.203857421875,,0.0,0.0,20.0,,703.240417480469,,,0.0,,0.659362733364105,,60.439998626709,0.765138983726501,0.0,,,0.0,0.0,,10.7151784896851,0.862528324127197,0.0,,1.12987625598907,6.55774927139282,66.0,,,0.0,0.0,5.8754825592041,,0.287863373756409,4.4484338760376,1.65096366405487,,0.0,2.36624550819397,,3.22411012649536,0.0,6.83080291748047,,3.30146932601929,2.65014052391052,,7.94615077972412,0.0,,,4.91273880004883,1.38608133792877,3.96023225784302,0.636042535305023,,
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,0.0,0.0,0.251008808612823,3.96773862838745,0.0,0.0,0.0,12.0714282989502,-0.135843008756638,2.82184267044067,0.0,0.0,0.0,0.0,0.0,7.3125,-0.06846883893013,1.86629354953766,0.0,0.0,0.0,4.88888883590698,0.0499100051820278,1.37442660331726,1262.0400390625,0.0,0.0844330415129662,10.0,0.748259603977203,0.0500000007450581,220.0,0.0,0.431649655103683,0.0,0.0707106813788414,0.0,0.333333343267441,0.0,0.833333313465118,0.0,367.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.117851130664349,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,2.0,0.0,0.31622776389122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.755928933620453,0.0,0.0,0.0,0.0,0.0,0.830419421195984,0.0,0.0,15.4399518966675,0.0,15.3294820785522,0.0,0.0,0.0,775.592712402344,0.0,17.3294811248779,0.0,0.0,823.873962402344,0.0,0.0,16.0247287750244,0.0,0.0,13.0523462295532,0.0,0.0,970.084289550781,0.454545468091965,0.0,0.0,0.0,0.0,887.898559570312,0.0,0.0,8.0,15.0,0.0,665.654907226562,0.0,0.0,0.0,0.0,0.670820415019989,0.0,58.5200004577637,0.832455515861511,0.0,0.0,0.0,0.0,0.0,0.0,10.2257680892944,0.8805792927742,0.0,0.0,0.40824830532074,6.86370325088501,60.0,0.0,0.0,0.0,0.0,5.17120838165283,0.0,0.0,3.89817810058594,14.3451738357544,0.0,0.0,0.866025388240814,0.0,2.79443311691284,0.0,0.0,0.0,1.14982986450195,2.31893181800842,2.0,9.12019538879395,0.0,0.0,0.0,1.43560826778412,1.35105729103088,5.71386337280273,0.819035589694977,0.0,0.0
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.536981642246246,2.81714916229248,0.0,0.0,0.0,14.0,-0.333402872085571,1.62245213985443,0.0,0.0,0.0,0.142857149243355,0.0,9.55102062225342,0.119543395936489,1.00498795509338,0.0,0.0,1.06904494762421,9.37278079986572,-0.0290765035897493,0.513023793697357,779.039978027344,0.0,0.0309501327574253,6.0,0.27629292011261,0.0,216.0,0.0,0.149919837713242,0.0,0.0,0.0,0.0,0.0,0.833333313465118,0.0,401.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.200000002980232,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.142857149243355,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.66148966550827,0.0,0.0909090936183929,17.0978755950928,2.66155052185059,14.9925518035889,0.0,0.0,0.0,513.386962890625,0.816496610641479,17.5414905548096,0.0,0.0,508.504150390625,0.0,0.0,14.9925518035889,0.0,0.0,13.9925518035889,0.0,0.0,529.416748046875,0.454545468091965,2.0,0.0,0.0,0.0,488.577301025391,0.0,0.0,4.0,13.0,0.0,435.421325683594,0.0,0.0,0.0,0.0,0.16666667163372,0.0,52.5999984741211,0.201184466481209,0.0,0.0,0.0,0.0,0.0,2.0,10.8115549087524,0.142258897423744,0.0,0.0,0.577350258827209,6.70190715789795,54.0,0.0,0.0,0.0,0.0,5.07215070724487,0.0,0.0,3.20679569244385,5.00828838348389,0.0,0.0,0.816496610641479,0.0,2.25987219810486,0.0,4.55118703842163,0.0,0.985598564147949,1.06893193721771,0.0,8.87563419342041,0.0,0.0,0.0,0.696923434734344,0.632979512214661,5.01516723632812,0.47052201628685,0.0,0.0
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,,0.0,0.114974081516266,2.43936944007874,0.0,,,7.11111116409302,-0.022205026820302,1.44755816459656,0.0,,,0.0,,2.72222232818604,-0.0325732119381428,0.889762163162231,0.0,0.0,0.0,1.70414197444916,-0.00457754777744412,0.45963317155838,97.0299987792969,0.0,-0.0225321538746357,0.0,0.184196949005127,0.0240562614053488,67.0,0.0,0.0121987508609891,0.0,0.0653127580881119,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,0.0,,0.417195379734039,0.0,,,0.0,,0.0,0.0,0.0,,,0.0422577112913132,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.573747277259827,0.0,0.0,25.1999759674072,0.0,13.2355670928955,0.0,,0.0,505.498382568359,0.0,20.471134185791,,0.0,550.802978515625,0.0,,21.4031200408936,,0.0,15.9483203887939,3.0,,683.856628417969,0.400000005960464,0.0,0.0,,,516.554626464844,,0.0,0.0,10.0,,180.296020507812,,,0.0,,0.600843489170074,,20.2299995422363,0.642969727516174,0.0,,,0.0,0.0,,6.85337114334106,0.647317230701447,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,0.0,5.85380077362061,,1.55802857875824,1.33160018920898,,5.94705104827881,0.0,,,2.07593297958374,0.504473328590393,3.09553408622742,0.0680413842201233,,
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,0.0,0.0,0.0752639174461365,3.24220752716064,0.0,0.0,0.0,4.83950614929199,-0.0240267813205719,2.70076560974121,0.0,0.0,0.0,0.0,0.0,1.4911242723465,-0.011879407800734,2.21115040779114,0.0,0.0,0.0,0.622837364673615,-0.0016848286613822,1.20800042152405,385.010009765625,0.214076176285744,-4.09425483667292e-05,4.0,0.440820276737213,0.398532003164291,54.0,0.0,0.0430331490933895,0.0,0.506616294384003,2.0,0.0,0.0,1.0,0.0,54.0,0.214076176285744,0.0,0.0,0.0,0.0,0.0,0.451723903417587,0.0,0.0,0.0,0.657065689563751,1.88988161087036,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.476200073957443,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0527046285569668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.57368403673172,0.0,0.0,8.77446937561035,0.0,9.33209228515625,3.0,0.0,0.0,416.158935546875,0.0,13.6641836166382,0.0,0.0,491.715637207031,0.0,0.0,5.99627590179443,0.0,0.0,1.33209192752838,0.0,0.0,688.863647460938,0.5,0.0,0.0,0.0,0.0,213.708572387695,0.0,0.0,0.0,5.0,0.0,34.421516418457,0.0,0.0,0.0,0.0,0.9964320063591,0.0,20.2299995422363,1.44535183906555,0.0,0.0,0.0,0.0,0.0,0.0,5.56047773361206,1.15643382072449,0.0,0.0,0.606493055820465,3.86017346382141,44.0,0.0,0.0,0.0,0.0,3.65214371681213,0.0,0.117851130664349,3.09164476394653,3.14734530448914,0.0,0.0,1.3480498790741,0.0,2.56276822090149,0.0,8.2033634185791,0.0,1.95994281768799,1.48591458797455,0.0,5.00769138336182,0.0,0.0,0.0,1.81275022029877,0.628882050514221,3.54102206230164,0.0962250456213951,0.0,1.0
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,0.0,0.0,0.182133629918098,3.14892935752869,0.0,0.0,0.0,10.0,-0.0790947452187538,1.68478047847748,0.0,0.0,0.0,0.0,0.0,4.76033067703247,-0.0810563489794731,1.22815263271332,0.0,0.0,0.0,3.70247936248779,0.0944408848881721,0.230940103530884,694.02001953125,0.0,-0.00999803934246302,2.0,0.0,0.0,72.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,124.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.621807038784027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.210818514227867,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.830256998538971,0.0,1.88988161087036,11.1344566345215,2.30940103530884,9.83064746856689,2.0,0.0,0.0,497.759918212891,4.61880207061768,12.1630182266235,0.0,0.0,512.032104492188,0.0,0.0,11.5534658432007,0.0,0.0,10.6641836166382,0.0,0.0,598.121948242188,0.400000005960464,0.0,0.0,0.0,0.0,543.469909667969,0.0,0.0,6.0,11.0,0.0,375.974487304688,0.0,0.0,0.0,0.0,1.15946340560913,0.0,23.4699993133545,1.6075963973999,0.0,0.0,0.0,0.0,0.0,0.0,8.14626407623291,0.968582808971405,0.0,0.0,0.802749454975128,4.59142303466797,40.0,0.0,0.0,0.0,0.0,3.94056367874146,0.0,0.272165536880493,2.33461785316467,1.0,0.0,0.0,1.49686074256897,0.0,1.76980030536652,0.0,1.63299322128296,0.0,2.12858986854553,0.666666686534882,1.0,7.4633412361145,0.0,0.0,0.0,1.64746475219727,0.0,3.95825433731079,0.0,0.0,1.0
-InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0,,0.0,0.0749742612242699,4.14011859893799,0.0,,,13.0050001144409,-0.0335966683924198,2.88820123672485,0.0,,,0.0,,6.43787002563477,-0.00958143826574087,1.97408437728882,0.0,0.0,0.0,3.32179927825928,0.00394858559593558,1.3435115814209,783.010009765625,0.0,0.00147627212572843,0.0,0.620542407035828,0.0856666043400764,304.0,2.0,0.388428390026093,0.0,0.0535915903747082,0.0,0.0,0.0,1.0,0.0,621.0,0.0,0.0,,0.0,0.0,0.0,0.287457466125488,,15.0,,0.214076176285744,2.94168281555176,0.0,0.0,0.0,0.0,0.0,4.0,0.0,,5.16992521286011,,0.0,,0.295766115188599,0.0,,,0.0,,0.0,0.0,0.0,,,0.0430331490933895,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.927175343036652,0.0,0.0,18.3599872589111,0.0,20.3323707580566,0.0,0.0,0.0,1182.35034179688,0.0,26.6647415161133,,0.0,1358.77526855469,0.0,,25.8309268951416,,0.0,21.6647415161133,13.0,0.0,1795.0126953125,0.5,0.0,0.0,,,1724.3916015625,0.0,0.0,0.0,25.0,,1408.36169433594,,,1.0,0.0,0.651367247104645,0.0,12.8900003433228,0.853179216384888,0.0,,,0.0,0.0,0.0,12.2088956832886,0.941291570663452,0.0,,0.666666686534882,8.93265342712402,92.0,,,0.0,0.0,7.48294544219971,,0.16666667163372,6.38832187652588,19.704891204834,,0.0,1.84236586093903,,5.33424663543701,0.0,17.0738658905029,,2.95819163322449,4.43013048171997,0.0,9.95276737213135,0.0,,,4.02241134643555,2.4943151473999,6.01259756088257,1.92760765552521,,0.0
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,0.444515347480774,5.5915355682373,0.0,0.0,0.0,14.0,-0.403440684080124,4.09670829772949,0.0,0.0,0.0,0.0,0.0,8.31999969482422,0.353955000638962,3.15254950523376,0.0,0.0,1.0,7.03999996185303,-0.172457680106163,2.18748736381531,842.059997558594,0.0,-0.100829318165779,5.0,1.37570118904114,0.0,180.0,0.0,0.932046473026276,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,356.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.456663846969604,0.0,0.0,0.0,0.0,0.0,0.05592967197299,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.84816974401474,0.0,0.381571412086487,34.2293281555176,3.74262523651123,31.8642425537109,0.0,0.0,0.0,744.970886230469,0.0,35.4026641845703,0.0,0.0,750.739501953125,0.0,0.0,31.5284862518311,0.0,0.0,28.2189464569092,0.0,0.0,807.718505859375,0.444444447755814,0.0,0.0,0.0,0.0,790.220275878906,0.0,0.0,8.0,15.0,0.0,720.290954589844,0.0,0.0,0.0,0.0,0.742693245410919,0.0,95.9400024414062,1.14154875278473,0.0,0.0,0.0,0.0,0.0,2.0,10.8639612197876,1.00915479660034,0.0,0.0,0.926776707172394,6.6819806098938,56.0,0.0,0.0,0.176776692271233,0.0,5.12132024765015,1.0,0.0,3.3409903049469,2.70865225791931,2.0,0.0,1.43566012382507,0.0,2.56066012382507,0.0,0.0,0.0,2.31066012382507,1.24371838569641,0.0,10.8809242248535,0.0,0.0,0.0,1.73299515247345,0.728553414344788,7.44073677062988,0.426776707172394,0.0,0.0
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,0.0,0.0,0.0269859880208969,2.10313367843628,0.0,0.0,0.0,6.0,-0.00865465402603149,1.05156683921814,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.00449029682204127,0.0,0.0,0.0,0.0,3.0,-0.000348042667610571,0.0,294.010009765625,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,1.0,0.0,0.52578341960907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.19245009124279,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.191823378205299,0.0,1.14471423625946,6.35998821258545,0.0,5.16618537902832,2.0,0.0,0.0,239.745712280273,4.24264049530029,6.33237028121948,0.0,0.0,225.758651733398,0.0,0.0,4.33237028121948,0.0,0.0,0.0,0.0,0.0,232.482452392578,0.333333343267441,0.0,0.0,0.0,0.0,126.55876159668,0.0,0.0,3.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.910683631896973,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,0.666666686534882,2.64273452758789,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.73205089569092,0.0,0.0,0.0,0.0,0.0,2.39871740341187,0.0,0.0,0.0
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,,0.0,0.545336365699768,4.52452898025513,0.0,,,18.0499992370605,-0.363818198442459,2.82898664474487,0.0,,,0.200000002980232,,10.6875,0.193818584084511,1.61302578449249,0.0,0.0,1.26491105556488,6.54934597015381,-0.032525472342968,0.969862282276154,1384.0400390625,0.0,-0.324566423892975,6.0,0.51934140920639,0.0277777779847383,370.0,2.0,0.285608470439911,0.0,0.0277777779847383,0.0,0.0,0.0,0.857142865657806,0.0,912.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.0962250456213951,3.96540641784668,4.0,0.0,,0.0,,2.0,0.0,,5.32192802429199,,0.0,,0.227670907974243,0.0,,,0.0,,0.0,0.0,0.0,,,0.0448895953595638,0.0,0.200000002980232,2.0,0.0,0.0,2.0,,0.0,,,0.697412610054016,0.0,0.0769230797886848,23.0978755950928,3.55308365821838,21.9925518035889,0.0,,0.0,1005.46380615234,1.24957597255707,27.5414905548096,,0.0,1093.39733886719,0.0,,29.9851036071777,,0.0,31.3134708404541,4.0,,1343.42150878906,0.461538463830948,2.0,0.0,,,1391.48449707031,0.0,0.0,4.0,26.0,,1276.85510253906,,,0.0,,0.505391359329224,,52.5999984741211,0.659422278404236,0.0,,,0.0,0.0,,14.7946825027466,0.714704036712646,0.0,,0.743570029735565,9.70190715789795,88.0,,,0.0,0.0,7.55829763412476,,0.248005643486977,5.86270046234131,10.3424243927002,,0.0,1.94548285007477,,4.46201848983765,0.0,11.9466505050659,,3.09814167022705,3.31807971000671,0.0,12.1850347518921,0.0,,,4.37448453903198,2.07509207725525,7.13541078567505,1.24196720123291,,
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,,0.0,0.00105927919503301,2.56538414955139,0.0,,,7.11111116409302,-0.000127162595163099,1.46623921394348,0.0,,,0.0,,3.23966932296753,-0.000321628234814852,0.837939083576202,0.0,0.0,0.0,2.0,-7.63912903494202e-05,0.478822350502014,369.0,0.0,-4.38154120274703e-06,0.0,0.165337100625038,0.0320750139653683,69.0,1.0,0.0740740746259689,0.0,0.0185185186564922,1.0,0.0,0.0,0.666666686534882,0.0,88.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0589255653321743,1.0,0.0,0.0,,0.0,,1.0,0.0,,4.16992521286011,,0.0,,0.38490018248558,0.0,,,0.0,,0.0,,0.0,,,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,2.0,,,,,0.630860924720764,0.0,0.5,9.0,2.68246150016785,9.0,1.0,,0.0,469.146789550781,2.82842707633972,11.0,,0.0,497.826446533203,0.0,,9.0,,0.0,5.0,5.0,,589.866333007812,0.400000005960464,0.0,0.0,,,456.686920166016,,,2.0,9.0,,221.348648071289,,,,,0.636894524097443,,0.0,0.51089733839035,0.0,,,0.0,0.0,,6.69023466110229,0.42459636926651,0.0,,0.5,4.30453062057495,40.0,,,0.0,0.0,3.6421070098877,,0.16666667163372,2.59263896942139,6.08364343643188,,0.0,1.04044008255005,,1.80083346366882,,4.74510288238525,,1.05473780632019,1.25044357776642,,5.96410179138184,0.0,,,1.04044008255005,0.451184451580048,3.35405921936035,0.235702261328697,,
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,,0.0,0.226349651813507,3.80834031105042,0.0,,,10.0833330154419,-0.00179769203532487,3.44343066215515,0.0,,,0.0,,3.3950617313385,-0.111216224730015,1.72171533107758,0.0,0.0,0.0,1.5625,-0.0553342513740063,0.860857665538788,37.060001373291,0.0,-4.31625630881172e-06,0.0,0.383553832769394,0.015625,102.0,0.0,0.0962037816643715,0.0,0.0955731347203255,0.0,0.0,0.0,0.25,0.0,174.0,0.0,0.0,,0.0,0.0,0.0,0.0370370373129845,,6.0,,0.222222223877907,9.12546539306641,0.0,0.0,,0.0,,6.0,0.0,,4.58496236801147,,0.0,,0.764585077762604,0.0,,,0.0,,0.0,,0.0,,,0.384815126657486,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.395747035741806,,0.0,51.3382377624512,0.0,22.0907783508301,0.0,,0.0,991.575927734375,0.0,38.1815567016602,,0.0,1146.26867675781,0.0,,77.8965454101562,,0.0,58.8057632446289,0.0,,1599.27185058594,0.200000002980232,0.0,0.0,,,1551.85754394531,,,0.0,21.0,,752.326538085938,,,,,2.30384564399719,,20.2299995422363,2.87501883506775,0.0,,,0.0,,,9.46410179138184,3.63859963417053,0.0,,1.15470051765442,5.46410179138184,60.0,,,0.0,0.0,5.154700756073,,0.666666686534882,4.97606754302979,0.0,,0.0,3.64273452758789,,2.87293410301208,,0.0,,4.97606754302979,1.65868926048279,,9.11668109893799,0.0,,,7.01965713500977,0.829344630241394,4.55834054946899,0.222222223877907,,
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,0.0,0.0,0.140168607234955,2.22377610206604,0.0,0.0,0.0,10.8888893127441,-0.0810559466481209,1.00621938705444,0.0,0.0,0.0,0.0,0.0,7.0,0.0127998143434525,0.495512068271637,0.0,0.0,0.0,11.25,-0.0405138731002808,0.358568578958511,305.029998779297,0.0,0.0674254223704338,3.0,0.0,0.0,-884901888.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,999.0009765625,0.0,7000000000.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.31622776389122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.5,23.7854957580566,2.0800838470459,8.45029354095459,0.0,0.0,0.0,305.032531738281,0.0,8.11792278289795,0.0,0.0,274.638977050781,0.0,0.0,6.11792278289795,0.0,0.0,5.44227266311646,0.0,0.0,254.70182800293,0.999000012874603,0.0,0.0,0.0,0.0,170.074371337891,0.0,0.0,2.0,4.0,0.0,115.966453552246,0.0,0.0,0.0,0.0,0.223606795072556,0.0,3.24000000953674,0.15811388194561,0.0,1.0,0.0,0.0,0.0,0.0,5.69867038726807,0.179284289479256,0.0,0.0,0.40824830532074,3.27005553245544,24.0,0.0,0.0,0.0,0.0,2.53607535362244,0.0,0.0,1.13502776622772,2.38110160827637,0.0,0.0,0.288675129413605,0.0,0.61237245798111,0.0,0.0,0.0,0.20412415266037,0.40824830532074,1.0,6.92717218399048,0.0,0.0,0.0,0.20412415266037,0.0,3.01243877410889,0.0,0.0,0.0
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,,0.0,0.62351667881012,2.97220134735107,0.0,,,15.0588235855103,-0.378775507211685,2.02083516120911,0.0,,,1.24381601810455,,6.80529308319092,0.235454678535461,1.21008813381195,0.0,0.0,1.76716732978821,3.72889423370361,-0.119339421391487,0.737505972385406,404.070007324219,0.0,-0.134551256895065,0.0,0.362695246934891,0.0240562614053488,221.0,2.0,0.181199073791504,0.0,0.0348145477473736,0.0,0.0,0.0,0.800000011920929,0.0,512.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,4.0,,0.117851130664349,4.50879764556885,0.0,0.0,,0.0,,3.0,0.0,,5.08746290206909,,0.0,,0.340652972459793,0.0,,,0.0,,0.0,0.0,0.0,,,0.0553092062473297,0.0,0.142857149243355,2.0,0.0,0.0,2.0,,0.0,,,0.755145967006683,0.0,0.111111111938953,22.0068016052246,1.34164083003998,20.2656688690186,0.0,,0.0,754.697692871094,2.45254445075989,27.6483287811279,,0.0,863.143127441406,0.0,,31.1478443145752,,0.0,30.0885906219482,3.0,0.0,1159.99279785156,0.444444447755814,2.0,0.0,,,1201.1923828125,1.0,0.0,0.0,26.0,,967.086853027344,,,0.0,,0.70336240530014,,86.7399978637695,0.81500232219696,0.0,,,0.0,0.0,,12.9996356964111,0.83116090297699,0.0,,1.24357008934021,8.00643730163574,80.0,,,0.0,0.0,6.91592264175415,,0.405714482069016,5.67549467086792,1.65096366405487,,0.0,3.06308436393738,,3.88879680633545,0.0,8.09800910949707,,4.1180157661438,3.02648329734802,0.0,9.12875461578369,0.0,,,5.59544849395752,1.9883234500885,4.45978212356567,1.28085112571716,,
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,0.0,0.0,0.161398991942406,2.06447649002075,0.0,0.0,0.0,6.125,-0.0698763430118561,1.35039246082306,0.0,0.0,0.0,0.0,0.0,2.51999998092651,-0.0459087863564491,0.627931296825409,0.0,0.0,0.0,1.48760330677032,0.055652778595686,0.344017654657364,88.0299987792969,0.0,-0.0205671451985836,0.0,0.103760436177254,0.0215165745466948,54.0,0.0,0.0188982244580984,0.0,0.0518802180886269,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,0.0,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.284127235412598,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0566946715116501,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.48992583155632,0.0,0.0,52.3925476074219,0.0,14.3171377182007,0.0,0.0,0.0,418.745025634766,0.0,23.4074821472168,0.0,0.0,445.874176025391,0.0,1.0,28.2190704345703,0.0,0.0,7.9847674369812,3.0,0.0,528.894348144531,0.25,2.0,0.0,0.0,0.0,373.115783691406,0.0,0.0,0.0,8.0,0.0,80.9054412841797,0.0,0.0,1.0,0.0,0.544652760028839,0.0,33.1199989318848,0.404314607381821,0.0,0.0,0.0,0.0,0.0,0.0,5.98312759399414,0.347976624965668,0.0,0.0,0.471404522657394,3.80453038215637,36.0,0.0,0.0,0.0,0.0,3.23902487754822,0.0,0.16666667163372,2.54033637046814,2.38110160827637,0.0,0.0,1.13807117938995,0.0,1.50166130065918,0.0,2.94168281555176,0.0,1.04044008255005,1.02437734603882,0.0,5.59043884277344,0.0,0.0,0.0,1.13807117938995,0.333333343267441,2.89273476600647,0.0833333358168602,0.0,1.0
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.0,0.132066667079926,0.955341815948486,0.0,0.0,0.0,5.0,-0.0442660227417946,0.406526267528534,0.0,0.0,0.0,0.0,0.0,4.0,-0.0192874670028687,0.117851130664349,0.0,0.0,0.0,4.0,-0.0023360603954643,0.0,124.01000213623,0.0,-0.00014378092600964,2.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.638643324375153,0.0,0.0,5.77446889877319,1.65096366405487,4.33209180831909,0.0,0.0,0.0,126.468162536621,0.0,3.33209204673767,0.0,0.0,107.010704040527,0.0,0.0,2.33209204673767,0.0,0.0,1.33209192752838,0.0,0.0,76.2373657226562,0.5,1.0,0.0,0.0,0.0,42.6425933837891,0.0,0.0,1.0,2.0,0.0,16.088550567627,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,3.3998122215271,0.0,0.0,0.0,0.0,0.0,1.85105729103088,0.0,0.0,0.0
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0,,0.0,0.104978561401367,4.70416975021362,0.0,,,7.63888883590698,-0.0729134604334831,3.090651512146,0.0,,,0.0,,2.80276823043823,0.0307510402053595,2.47024846076965,0.0,0.0,0.0,1.451247215271,-0.022639213129878,1.77303957939148,214.039993286133,0.0883883461356163,0.0245623905211687,0.0,0.906905889511108,0.244703739881516,107.0,0.0,0.579456865787506,0.0,0.290139883756638,0.0,0.0,0.0,1.0,0.0,143.0,0.0962250456213951,0.0,,0.0,0.0,0.0,0.300349175930023,,6.0,,0.435857951641083,2.80396580696106,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.912269353866577,0.0,,,0.0,,0.0,0.0,0.0,,,0.0510310381650925,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.914123237133026,0.0,0.0,31.3282470703125,0.0,19.2934627532959,1.0,,0.0,1006.36181640625,0.0,34.9300956726074,,0.0,1163.3671875,0.0,,23.9149856567383,,0.0,17.5695514678955,3.0,,1584.22985839844,0.5,0.0,0.0,,,1152.43151855469,,0.0,0.0,13.0,,667.251220703125,,,0.0,,1.28032231330872,,79.9300003051758,1.85782849788666,0.0,,,0.0,1.0,,7.84493494033813,2.1601881980896,0.0,,0.910683631896973,5.25402021408081,58.0,,,0.0,0.0,5.01495981216431,,0.0833333358168602,3.81227850914001,1.65096366405487,,0.0,1.58205497264862,,3.29027557373047,0.0,6.4474196434021,,2.52096581459045,2.49594521522522,0.0,8.00967979431152,0.0,,,3.1835150718689,1.43803977966309,4.93773174285889,0.850435793399811,,
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,,0.0,0.139836192131042,3.4521815776825,0.0,,,9.09090900421143,-0.0080687515437603,2.74979710578918,0.0,,,0.0,,3.1640625,-0.0597498714923859,1.4157600402832,0.0,0.0,0.0,1.60000002384186,-0.029264448210597,0.812574446201324,86.0500030517578,0.0,-0.00505507923662663,0.0,0.318315088748932,0.0180421955883503,89.0,0.0,0.0700169950723648,0.0,0.092248372733593,0.0,0.0,0.0,0.666666686534882,0.0,140.0,0.0,0.0,,0.0,0.0,0.0,0.0453609228134155,,6.0,,0.226804599165916,6.08364343643188,0.0,0.0,0.0,0.0,,5.0,0.0,,4.45943164825439,,1.0,,0.682968974113464,0.0,,,0.0,,0.0,0.0,0.0,,,0.267408579587936,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.548416256904602,0.0,0.0,42.2110023498535,0.0,18.9731349945068,0.0,0.0,0.0,858.806213378906,0.0,31.9462699890137,,0.0,975.056274414062,0.0,,53.2563209533691,,0.0,37.2831878662109,1.0,0.0,1320.0009765625,0.400000005960464,0.0,0.0,,,1200.6396484375,0.0,0.0,0.0,17.0,,541.991394042969,,,0.0,,1.72480487823486,,26.0200004577637,1.86332905292511,0.0,,,0.0,0.0,0.0,8.59385776519775,2.45481300354004,0.0,,1.04875481128693,5.03658103942871,54.0,,,0.0,0.0,4.76762008666992,,0.494387745857239,4.19739627838135,0.0,,0.0,2.88704609870911,,2.53098058700562,0.0,3.04182171821594,,3.69016051292419,1.52339267730713,0.0,8.19027423858643,0.0,,,5.03910875320435,0.753461480140686,4.13381242752075,0.181443691253662,,0.0
-InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,0.0,0.0,2.0,0.315698623657227,3.09962177276611,0.0,0.0,0.0,22.2839508056641,0.013379342854023,2.13258790969849,0.0,0.0,0.0,2.25160002708435,0.0,9.1065092086792,-0.0538613796234131,1.44619250297546,0.0,0.0,0.0,4.4963264465332,-0.0804107561707497,0.989161133766174,349.100006103516,0.0,-0.0872345045208931,0.0,0.484936118125916,0.0458199754357338,1640261632.0,0.0,0.252273172140121,0.0,0.064748540520668,2.0,0.25,0.0,999.0009765625,0.0,54000001024.0,0.0,0.0,0.0,0.0,0.0,0.0,0.128694251179695,0.0,0.0,0.0,0.258114278316498,6.08364343643188,8.0,0.0,4.0,0.0,0.0,3.0,0.0,0.0,5.32192802429199,0.0,0.0,0.0,0.347972601652145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.060983806848526,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,28.8050441741943,0.0,20.8783264160156,0.0,0.0,0.0,864.517761230469,0.0,30.2062301635742,0.0,0.0,1031.89477539062,0.0,0.0,34.0374031066895,0.0,0.0,34.0570487976074,5.0,0.0,1475.90795898438,0.999000012874603,0.0,0.0,0.0,0.0,1528.11572265625,2.0,0.0,0.0,29.0,0.0,1168.08032226562,0.0,0.0,0.0,0.0,0.700938820838928,0.0,114.699996948242,0.897090971469879,0.0,0.0,0.0,0.0,0.0,0.0,12.5769853591919,1.04515826702118,0.0,0.0,1.40344786643982,8.01974487304688,88.0,0.0,0.0,0.0,0.0,7.52272844314575,0.0,0.540411472320557,6.03243446350098,4.50879764556885,0.0,0.0,3.37307858467102,0.0,5.03968477249146,0.0,10.5838384628296,0.0,5.28289127349854,4.05884408950806,0.0,8.91417217254639,0.0,0.0,0.0,7.81871652603149,2.9439594745636,4.33221101760864,1.65479731559753,0.0,0.0
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,0.0,0.0,0.0250725504010916,5.2799277305603,0.0,0.0,0.0,6.50887584686279,-0.00619121035560966,4.08560419082642,0.0,0.0,0.0,0.0,0.0,1.83673465251923,-0.00590305589139462,4.17763376235962,0.0,0.0,0.0,0.87791496515274,-0.000406366802053526,3.22649216651917,790.010009765625,0.0,-3.56415366695728e-05,6.0,2.37450933456421,0.244818076491356,91.0,0.0,1.27255165576935,0.0,0.621399641036987,4.0,0.0,0.0,0.333333343267441,0.0,124.0,0.0,0.0,0.0,0.0,0.0,1.0,0.244818076491356,0.0,0.0,0.0,0.696114242076874,1.5,6.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,1.0,0.0,1.22216188907623,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.486600309610367,0.0,0.0,11.3599882125854,0.0,13.1661853790283,3.0,0.0,0.0,811.104614257812,0.0,21.498556137085,0.0,0.0,999.517272949219,0.0,0.0,15.498556137085,0.0,0.0,6.4985556602478,0.0,0.0,1532.45581054688,0.25,0.0,0.0,0.0,0.0,1112.50512695312,0.0,0.0,0.0,15.0,0.0,374.199279785156,0.0,0.0,0.0,0.0,1.81947922706604,0.0,26.0200004577637,3.80547738075256,0.0,0.0,0.0,0.0,0.0,0.0,7.47469139099121,4.96651601791382,0.0,0.0,1.5391491651535,5.23489475250244,68.0,0.0,0.0,0.176776692271233,0.0,5.72821569442749,0.0,0.0,4.34442329406738,6.52912902832031,0.0,0.0,2.1855046749115,0.0,4.54365921020508,0.0,10.3923044204712,0.0,4.68759679794312,3.43781685829163,0.0,7.05204153060913,3.46410155296326,0.0,0.0,6.07968759536743,2.67336773872375,5.02357006072998,1.35882472991943,0.0,0.0
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,0.0,0.0,0.194334834814072,8.53961753845215,0.0,0.0,0.0,16.84375,-0.0968556776642799,7.06827259063721,0.0,0.0,0.0,0.5,0.0,5.81717443466187,0.0181352011859417,5.60057640075684,0.0,0.0,0.0,2.60631012916565,-0.00550732528790832,4.08029556274414,2454.02001953125,0.0,-0.0188785586506128,6.0,2.96027112007141,0.126718387007713,354.0,2.0,2.09733986854553,0.0,0.380856037139893,3.0,0.0,0.0,1.0,0.0,943.0,0.0,0.0,0.0,2.0,0.0,2.0,0.167184934020042,0.0,2.0,0.0,0.492719799280167,4.77054214477539,6.0,4.79417181015015,1.0,0.0,0.0,0.0,0.0,0.0,5.45943164825439,0.0,0.0,0.0,2.07258558273315,0.0,0.0,0.0,0.0,0.0,0.219913199543953,0.0,0.0,0.0,0.0,0.733939111232758,0.0,0.0,3.0,0.138051629066467,0.0,4.0,0.0,0.0,0.0,0.0,0.923486530780792,0.0,1.06624269485474,23.5489387512207,7.41192483901978,24.6641845703125,3.0,0.0,0.0,1961.06262207031,6.50168895721436,39.4386520385742,0.0,0.0,2405.86889648438,2.30940103530884,0.0,46.9925537109375,0.0,0.0,41.9925537109375,0.0,0.0,3721.16259765625,0.5,1.0,0.5,0.0,0.0,4108.52294921875,0.0,0.0,4.0,45.0,0.0,3375.8896484375,0.0,0.0,0.0,0.0,4.8248929977417,0.0,37.2999992370605,7.69778823852539,0.0,0.0,0.0,2.0,0.0,0.0,16.1209564208984,10.2784471511841,0.0,0.0,2.56078720092773,10.2873649597168,124.0,0.0,0.0,0.235702261328697,0.0,10.3335494995117,0.0,1.25924348831177,8.98092079162598,9.12534141540527,0.0,0.249296993017197,6.67987442016602,0.0,7.22001552581787,0.0,16.7050762176514,0.0,10.3507375717163,5.74754571914673,0.0,14.4848537445068,6.39922857284546,0.0,0.0,14.9735403060913,4.27081966400146,8.92723751068115,3.32086515426636,0.0,1.0
-InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,1.0,,0.0,0.091385506093502,3.58679866790771,0.0,,,12.4567470550537,-0.0436969622969627,2.59201455116272,0.0,,,0.0,,5.55765581130981,-0.00435632048174739,1.69204354286194,0.0,0.0,0.0,2.6514048576355,0.0021397341042757,1.06320285797119,601.010009765625,0.0,0.000201807095436379,0.0,0.447173774242401,0.0641500279307365,203.0,2.0,0.253213882446289,0.0,0.0320750139653683,1.0,0.0,0.0,1.0,0.0,412.0,0.0,0.0,,0.0,1.0,1.0,0.20412415266037,,10.0,,0.102062076330185,0.5,0.0,2.0,,1.0,,2.0,0.0,,5.0,,0.0,,0.396871775388718,0.0,,,0.0,,0.0279508493840694,0.0,0.0,,,0.116202265024185,0.0,0.0,0.0,0.0186339002102613,0.0,0.0,,0.0,,,0.772931098937988,0.0,0.0,16.7744693756104,2.67182993888855,17.3320922851562,0.0,,0.0,1028.39196777344,0.666666686534882,23.9962768554688,,0.0,1187.21118164062,0.5,,26.6604595184326,,1.0,23.3283672332764,10.0,,1619.15881347656,0.5,0.0,0.0,,,1642.61169433594,0.0,0.0,0.0,25.0,,1304.64587402344,,,0.0,,0.936822950839996,,20.2299995422363,1.21835017204285,0.0,,,0.0,0.0,,11.4328746795654,1.24099361896515,0.0,,0.98144119977951,7.77100372314453,80.0,,,0.117851130664349,0.0,6.52923965454102,,0.488641947507858,5.8373966217041,16.6514511108398,,0.117851130664349,2.97590184211731,,4.43479299545288,0.0,9.06131935119629,,4.71365213394165,3.32569861412048,0.0,8.79806613922119,4.45618438720703,,,5.68887901306152,1.65226519107819,5.08364915847778,1.14184153079987,,
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,0.0,0.0,0.159899801015854,1.70575821399689,0.0,0.0,0.0,6.125,-0.115299142897129,0.910911679267883,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0677288994193077,0.556878983974457,0.0,0.0,0.0,1.79999995231628,-0.0390674099326134,0.264094859361649,88.0299987792969,0.0,0.00668775010854006,0.0,0.0924375131726265,0.0215165745466948,54.0,0.0,0.0,0.0,0.0340200066566467,0.0,0.0,0.0,0.333333343267441,0.0,61.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,0.0,0.16666667163372,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.20412003993988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.450983196496964,0.0,0.0,16.8472099304199,0.0,10.6161994934082,0.0,0.0,0.0,349.284240722656,0.0,15.6119384765625,0.0,0.0,370.818786621094,0.0,0.0,11.7338438034058,0.0,0.0,8.2158145904541,3.0,0.0,435.537506103516,0.25,2.0,0.0,0.0,0.0,292.399688720703,0.0,0.0,0.0,7.0,0.0,97.0791244506836,0.0,0.0,1.0,0.0,0.219908773899078,0.0,33.1199989318848,0.25135412812233,0.0,1.0,0.0,0.0,0.0,0.0,5.98312759399414,0.192774698138237,0.0,0.0,0.577350258827209,3.78769373893738,36.0,0.0,0.0,0.0,0.0,3.37694931030273,0.0,0.0,2.19858479499817,2.38110160827637,0.0,0.0,0.741581618785858,0.0,1.73736357688904,0.0,3.30192732810974,0.0,1.09341299533844,0.971404492855072,0.0,4.76037120819092,0.0,0.0,0.0,1.02022004127502,0.451184451580048,2.4817841053009,0.0,0.0,1.0
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,0.0,0.0,0.543546617031097,7.16955280303955,0.0,0.0,0.0,17.0526313781738,-0.45906063914299,4.55974721908569,0.0,0.0,0.0,0.0,0.0,7.69526624679565,0.413914769887924,3.38412761688232,0.0,0.0,0.0,5.47919130325317,-0.362432897090912,1.54264938831329,1258.06994628906,0.0,0.218080326914787,2.0,0.986797273159027,0.0144337564706802,266.0,0.0,0.517177760601044,0.0,0.0286596473306417,1.0,0.0,0.0,0.800000011920929,0.0,720.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,2.0,0.0,0.155437618494034,2.94168281555176,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,1.44108521938324,0.0,0.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0,1.0,0.0,0.0577350258827209,0.0,1.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.748925566673279,0.0,1.54871988296509,33.8215484619141,3.25366878509521,33.8517189025879,1.0,0.0,0.0,1001.29431152344,5.53954696655273,43.4697799682617,0.0,0.0,1111.78576660156,0.0,0.0,41.4071273803711,0.0,0.0,41.7638168334961,1.0,0.0,1464.86462402344,0.444444447755814,2.0,0.0,0.0,0.0,1459.27624511719,0.0,0.0,7.0,26.0,0.0,1386.63256835938,0.0,0.0,2.0,0.0,1.90711963176727,0.0,95.370002746582,2.66581845283508,0.5,0.0,0.0,0.0,0.0,3.0,14.4662551879883,2.37209272384644,0.0,0.0,1.91957592964172,8.8979959487915,90.0,0.0,0.0,0.176776692271233,0.0,8.19718456268311,1.0,0.16666667163372,5.50829362869263,0.646330416202545,0.0,0.0,3.01612949371338,0.0,4.7468409538269,0.0,3.08086538314819,0.0,4.7674298286438,3.09187316894531,0.0,13.7544717788696,0.0,0.0,0.0,5.52602338790894,2.04244256019592,8.89717674255371,1.26112627983093,0.0,0.0
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,,0.0,0.00292761926539242,2.15470051765442,0.0,,,6.125,-0.00091627036454156,1.21823346614838,0.0,,,0.0,,2.51999998092651,-0.00011880823149113,0.636894524097443,,0.0,0.0,1.79999995231628,-2.99999337585177e-05,0.52578341960907,268.0,0.0,-0.00134500139392912,0.0,0.111111111938953,0.0277777779847383,58.0,2.0,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.333333343267441,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,,,,0.541871786117554,,0.200000002980232,8.0,3.26598644256592,8.0,0.0,,0.0,392.244659423828,2.0,10.0,,0.0,412.980255126953,0.0,,7.0,,0.0,2.0,4.0,,491.501800537109,0.400000005960464,0.0,0.0,,,330.009063720703,,,2.0,7.0,,89.5500335693359,,,,,0.38490018248558,,0.0,0.303561210632324,0.0,,,0.0,,,5.98312759399414,0.414672315120697,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,,5.65685415267944,,0.760079681873322,1.30473780632019,,5.30940103530884,0.0,,,1.13807117938995,0.333333343267441,2.82136726379395,0.0,,
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,0.0,0.0,0.219635352492332,1.40420973300934,0.0,0.0,0.0,6.125,-0.0921366959810257,0.820497274398804,0.0,0.0,0.0,0.0,0.0,3.11111116409302,0.000681488832924515,0.445679992437363,0.0,0.0,0.0,1.79999995231628,-0.0765260607004166,0.239010274410248,113.019996643066,0.0,0.0862133204936981,0.0,0.0489747859537601,0.0248451996594667,60.0,1.0,0.0117121394723654,0.0,0.0143443830311298,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,2.0,0.0,0.0721687823534012,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.762246966362,0.0,0.0,9.13445663452148,0.0,8.66446208953857,0.0,0.0,0.0,304.821563720703,0.0,9.66446208953857,0.0,0.0,321.233123779297,0.0,0.0,7.99655437469482,0.0,0.0,3.88555788993835,4.0,0.0,360.330718994141,0.400000005960464,3.0,0.0,0.0,0.0,248.425170898438,0.0,0.0,0.0,7.0,0.0,80.5889587402344,0.0,0.0,1.0,0.0,0.137872412800789,0.0,29.9599990844727,0.122014082968235,0.0,0.0,0.0,1.0,0.0,0.0,5.81999111175537,0.0806151106953621,0.0,0.0,0.20412415266037,3.9318516254425,34.0,0.0,0.0,0.0,0.0,2.91228413581848,0.0,0.0,2.30209517478943,4.94145393371582,0.0,0.0,0.492799282073975,0.0,1.59538793563843,0.0,3.49413561820984,0.0,0.594861328601837,1.10517168045044,0.0,4.24221324920654,0.0,0.0,0.0,0.492799282073975,0.348461717367172,2.28479218482971,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,0.0,0.0,0.0270459596067667,2.82661914825439,0.0,0.0,0.0,9.0,-0.008552186191082,1.513019323349,0.0,0.0,0.0,0.0,0.0,6.125,-0.00479573383927345,0.893089532852173,0.0,0.0,0.0,8.0,-0.000169157283380628,0.5065096616745,657.010009765625,0.0,-5.81604672333924e-06,5.0,0.263049721717834,0.0,87.0,0.0,0.160987630486488,0.0,0.0,0.0,0.0,0.0,0.75,0.0,114.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,1.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.477324694395065,0.0,0.142857149243355,9.35998821258545,3.20884418487549,8.16618537902832,1.0,0.0,0.0,397.029541015625,0.816496610641479,8.33237075805664,0.0,0.0,376.363250732422,0.0,0.0,6.16618537902832,0.0,0.0,5.16618537902832,0.0,0.0,357.642852783203,0.428571432828903,0.0,0.0,0.0,0.0,273.8193359375,0.0,0.0,2.0,6.0,0.0,218.594940185547,0.0,0.0,0.0,0.0,0.16666667163372,0.0,26.0200004577637,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,7.11288404464722,0.0833333358168602,0.0,0.0,0.40824830532074,4.27005577087402,32.0,0.0,0.0,0.0,0.0,3.24318218231201,0.0,0.0,1.63502776622772,5.67623996734619,0.0,0.0,0.288675129413605,0.0,0.979362547397614,0.0,1.91925978660583,0.0,0.20412415266037,0.567513883113861,0.0,6.69023466110229,0.0,0.0,0.0,0.144337564706802,0.306186228990555,4.026038646698,0.20412415266037,0.0,0.0
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,0.0,0.0,0.196543991565704,8.50900459289551,0.0,0.0,0.0,16.84375,-0.0988880395889282,7.13479328155518,0.0,0.0,0.0,0.5,0.0,5.81717443466187,0.0151889445260167,5.82088851928711,0.0,0.0,0.0,2.60631012916565,-0.00609705271199346,4.30048274993896,2454.02001953125,0.0,0.00306482356972992,7.0,3.12341356277466,0.134364366531372,354.0,3.0,2.20435452461243,0.0,0.409736037254333,2.0,0.0,0.0,1.0,0.0,943.0,0.0,0.0,0.0,2.0,0.0,2.0,0.167184934020042,0.0,1.0,0.0,0.492719799280167,4.77054214477539,7.0,4.79417181015015,1.0,0.0,0.0,0.0,0.0,0.0,5.45943164825439,0.0,0.0,0.0,2.03974747657776,0.0,0.0,0.0,0.0,0.0,0.219913199543953,0.0,0.0,0.0,0.0,0.725796043872833,0.0,0.0,4.0,0.138051629066467,0.0,4.0,0.0,0.0,0.0,0.0,0.942942321300507,0.0,1.06624269485474,23.5489387512207,7.41192483901978,24.6641845703125,2.0,0.0,0.0,1958.99682617188,6.50168895721436,39.4386520385742,0.0,0.0,2400.87768554688,2.30940103530884,0.0,46.9925537109375,0.0,0.0,41.9925537109375,0.0,0.0,3714.4404296875,0.5,1.0,0.5,0.0,0.0,4100.34765625,0.0,0.0,4.0,45.0,0.0,3376.17309570312,0.0,0.0,0.0,0.0,4.80327558517456,0.0,37.2999992370605,7.94043684005737,0.0,0.0,0.0,1.0,0.0,0.0,16.1209564208984,10.7882375717163,0.0,0.0,2.56078720092773,10.2873649597168,124.0,0.0,0.0,0.235702261328697,0.0,10.3335494995117,0.0,1.25924348831177,8.98092079162598,9.12534141540527,0.0,0.249296993017197,6.67987442016602,0.0,7.22001552581787,0.0,16.7050762176514,0.0,10.3507375717163,5.74754571914673,0.0,14.537260055542,6.39922857284546,0.0,0.0,14.9735403060913,4.27081966400146,8.8904914855957,3.32086515426636,0.0,1.0
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,0.0,0.0,0.2642782330513,3.49987840652466,0.0,0.0,0.0,10.0833330154419,-0.152339711785316,2.34820222854614,0.0,0.0,0.0,0.0,0.0,5.61224508285522,0.0612950883805752,1.58463072776794,0.0,0.0,0.5,4.0,-0.0332842506468296,0.894559383392334,768.02001953125,0.0589255653321743,-0.00712899630889297,7.0,0.503421604633331,0.0657229274511337,166.0,0.0,0.317145675420761,0.0,0.0464731268584728,0.0,0.0,0.0,0.800000011920929,0.0,241.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.201184466481209,0.0,0.0,0.0,0.142258897423744,0.5,8.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.176776692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.7557293176651,0.0,0.0,13.5489377975464,1.9876092672348,12.9962759017944,1.0,0.0,0.0,538.637634277344,0.288675129413605,16.1028366088867,0.0,0.0,562.342590332031,0.0,0.0,10.9962759017944,0.0,0.0,8.66418361663818,0.0,0.0,640.880310058594,0.444444447755814,1.0,0.0,0.0,0.0,458.829498291016,0.0,0.0,1.0,10.0,0.0,370.085113525391,0.0,0.0,0.0,0.0,0.301279574632645,0.0,26.2999992370605,0.404799103736877,0.0,0.0,0.0,0.0,0.0,1.0,8.81155490875244,0.290794104337692,0.0,0.0,0.492799282073975,5.8256983757019,52.0,0.0,0.0,0.0,0.0,4.63358497619629,0.0,0.0,3.26934242248535,8.07365989685059,0.0,0.0,0.777317047119141,0.0,2.4469358921051,0.0,5.1481785774231,0.0,1.12671315670013,1.47309613227844,0.0,7.84359455108643,0.0,0.0,0.0,0.904447615146637,0.779862940311432,5.02110719680786,0.521553039550781,0.0,0.0
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,,0.0,0.000915230135433376,4.07613277435303,0.0,,,10.0833330154419,-6.11804280197248e-05,2.01241135597229,0.0,,,0.0,,3.80622839927673,-0.000313612486934289,1.11920237541199,0.0,0.0,0.0,2.77777767181396,-7.96215899754316e-05,0.636488676071167,652.0,0.0,-3.20055914926343e-06,0.0,0.421832323074341,0.0277777779847383,126.0,2.0,0.208075866103172,0.0,0.0299263969063759,0.0,0.0,0.0,0.75,0.0,201.0,0.0,0.0,,1.0,0.0,1.0,0.0833333358168602,,5.0,,0.100592233240604,0.333333343267441,0.0,1.0,,0.0,,2.0,1.0,,4.58496236801147,,0.0,,1.42955839633942,0.0,,,0.0,,0.25,0.0,0.0,,,0.25,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,,0.0,,,0.781902611255646,0.0,1.60356748104095,12.0,5.65763330459595,12.0,0.0,,0.0,751.80029296875,2.52982211112976,17.0,,0.0,828.0185546875,2.55577230453491,,15.0,,0.0,10.0,4.0,,1094.2109375,0.428571432828903,1.0,0.0,,,922.826721191406,,0.0,3.0,15.0,,574.133850097656,,,0.0,,1.39140295982361,,0.0,1.3194385766983,0.0,,,1.0,0.0,,9.19023418426514,1.06422424316406,0.0,,1.71448707580566,5.53702354431152,58.0,,,0.288675129413605,0.0,5.4919228553772,,0.433012694120407,3.64884853363037,4.88359355926514,,0.144337564706802,2.35468101501465,,2.43672227859497,0.0,6.59753942489624,,2.63406991958618,1.63807117938995,0.0,8.09385776519775,1.76976454257965,,,2.49030327796936,1.19280898571014,4.26829051971436,0.721404492855072,,
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,,0.0,0.215062648057938,2.88167333602905,0.0,,,11.0769233703613,-0.0999526754021645,2.15776062011719,0.0,,,0.0,,5.671875,-0.0127471759915352,1.35246288776398,0.0,0.0,0.0,3.0,0.0100571168586612,0.663800001144409,628.02001953125,0.0,-0.0061690709553659,2.0,0.32429426908493,0.0277777779847383,153.0,1.0,0.194792315363884,0.0,0.0284601077437401,0.0,0.0,0.0,1.0,0.0,262.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.107038088142872,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.70043992996216,,0.0,,0.282564043998718,0.0,,,0.0,,0.0,,0.0,,,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.715131878852844,0.0,0.25,14.1344566345215,3.85049629211426,13.8306474685669,0.0,,0.0,716.533081054688,0.942809045314789,16.9968338012695,,0.0,783.171875,0.0,,17.9965553283691,,0.0,13.8303689956665,4.0,,975.334838867188,0.5,1.0,0.0,,,934.811218261719,,,4.0,17.0,,641.571044921875,,,,,0.694576621055603,,20.3099994659424,0.872533082962036,0.0,,,1.0,0.0,,9.68179798126221,0.672693192958832,0.0,,0.537457466125488,6.31239175796509,58.0,,,0.0,0.0,4.76563024520874,,0.0833333358168602,4.18418312072754,7.58572816848755,,0.0,1.53323936462402,,3.0232264995575,0.0,7.48614168167114,,2.15059351921082,1.9181045293808,,8.15642642974854,0.0,,,2.02712869644165,1.17389130592346,4.61602067947388,0.831284165382385,,
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,,0.0,0.246697813272476,3.60897612571716,0.0,,,9.09090900421143,-0.02916538156569,2.3549702167511,0.0,,,0.0,,3.59999990463257,-0.0739815384149551,1.81652009487152,,0.0,0.0,1.9753086566925,0.0212206728756428,0.695075154304504,86.0400009155273,0.0,-0.0908070653676987,0.0,0.465284466743469,0.020833333954215,99.0,0.0,0.0776064842939377,0.0,0.101565323770046,1.0,0.0,0.0,0.5,0.0,148.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,0.0,,0.205950379371643,3.53277564048767,5.0,0.0,,0.0,,4.0,0.0,,4.45943164825439,,0.0,,0.706181764602661,0.0,,,0.0,,0.0,,0.0,,,0.12677313387394,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.556484639644623,,0.0,98.6506423950195,0.0,22.8036289215088,0.0,,0.0,792.205749511719,0.0,38.4410705566406,,0.0,884.969421386719,0.0,,54.3312072753906,,1.0,75.5332565307617,2.0,,1152.01550292969,0.333333343267441,0.0,0.0,,,1014.08013916016,,,0.0,15.0,,511.976257324219,,,,,1.22522139549255,,44.0200004577637,1.95103788375854,0.0,,,0.0,,,8.43072128295898,1.85537922382355,0.0,,0.867978751659393,5.14706563949585,52.0,,,0.0,0.0,4.55936288833618,,0.272165536880493,3.78272390365601,1.5,,0.0,2.11262774467468,,2.47126626968384,,6.60385465621948,,2.67232036590576,1.70471298694611,,8.47704982757568,0.0,,,3.43565249443054,0.922798097133636,4.31587505340576,0.300789654254913,,
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,,0.0,0.249281093478203,1.70147967338562,0.0,,,7.11111116409302,-0.111612625420094,1.05332136154175,0.0,,,0.0,,3.23966932296753,-0.0094042494893074,0.610485792160034,0.0,0.0,0.25,2.0,-0.0589460916817188,0.348640233278275,217.020004272461,0.0,0.088468424975872,0.0,0.0955934748053551,0.0277777779847383,71.0,0.0,0.0314645655453205,0.0,0.0237628296017647,0.0,0.0,0.0,0.666666686534882,0.0,88.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,0.0,,0.142258897423744,0.5,6.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.142576977610588,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.815709114074707,0.0,0.0,10.5489377975464,1.09204828739166,9.99627590179443,0.0,,0.0,367.964691162109,0.70710676908493,12.3283681869507,,0.0,393.156127929688,0.0,,10.3283681869507,,0.0,6.43865299224854,4.0,,469.590850830078,0.400000005960464,0.0,0.0,,,356.202514648438,,,0.0,9.0,,163.389038085938,,,,,0.221646726131439,,29.4599990844727,0.233575955033302,0.0,,,0.0,0.0,,6.69023466110229,0.194154977798462,0.0,,0.492799282073975,4.3256983757019,40.0,,,0.0,0.0,3.5460512638092,,0.0,2.62234830856323,3.53277564048767,,0.0,0.837103664875031,,1.93051660060883,,5.11154460906982,,1.14665949344635,1.33122432231903,,5.16486310958862,0.0,,,1.24013328552246,0.534517824649811,2.65734648704529,0.201184466481209,,
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,,0.0,0.27726799249649,4.74074220657349,0.0,,,11.484375,-0.204911693930626,3.52985572814941,0.0,,,0.5,,4.47258996963501,0.158059909939766,2.32155704498291,0.0,0.0,0.0,2.39714622497559,-0.129307955503464,1.43973910808563,690.049987792969,0.079056940972805,0.0369317010045052,3.0,0.885969281196594,0.0963288396596909,195.0,1.0,0.404000610113144,0.0,0.142111405730247,0.0,0.0,0.0,1.0,0.0,355.0,0.144337564706802,0.0,,0.0,0.0,0.0,0.155502110719681,,5.0,,0.311004221439362,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.90689039230347,,0.0,,0.800278306007385,0.0,,,0.0,,0.0323152802884579,,0.0,,,0.188328251242638,0.0,0.0,0.0,0.0269294008612633,0.0,1.0,,,,,0.729136943817139,0.0,0.0,23.3966674804688,1.78772068023682,25.5607891082764,0.0,,0.0,1158.73913574219,1.0,33.0832710266113,,0.0,1340.94848632812,0.0,,31.1119251251221,,0.0,23.2678241729736,4.0,,1882.26538085938,0.5,0.0,0.0,,,1647.87585449219,,,3.0,21.0,,1295.595703125,,,,,1.61278927326202,,60.3400001525879,1.89693927764893,0.0,,,0.0,,,10.8889055252075,1.98512732982635,0.5,,1.48803389072418,7.10419034957886,78.0,,,0.16666667163372,0.0,6.75954341888428,,0.622008442878723,5.47542476654053,6.77558326721191,,0.16666667163372,3.31981921195984,,4.00725889205933,,5.98999404907227,,4.45655536651611,2.59161996841431,,9.06154155731201,0.0,,,5.37926387786865,1.82472658157349,5.69026041030884,0.77901428937912,,
-InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0,0.0,0.0,0.122577577829361,5.30889177322388,0.0,,0.0,14.9173555374146,-0.0313583686947823,4.12957859039307,0.0,,0.0,0.0,0.0,6.84000015258789,-0.0252282340079546,3.02958607673645,0.0,0.0,0.0,3.12244892120361,-0.00465832697227597,2.12173843383789,989.02001953125,0.0,-5.28544915141538e-05,0.0,1.11537158489227,0.0962250456213951,270.0,0.0,0.69855123758316,0.0,0.0645820200443268,0.0,0.0,0.0,1.0,0.0,730.0,0.0,0.0,,0.0,0.0,0.0,0.306186228990555,0.0,18.0,0.0,0.153093114495277,1.5,0.0,0.0,1.0,0.0,0.0,3.0,0.0,,5.32192802429199,,0.0,,0.624971270561218,0.0,0.0,,0.0,,0.0342497900128365,0.0,0.0,0.0,,0.220893666148186,0.0,0.0,0.0,0.0342497900128365,0.0,0.0,,0.0,0.0,0.0,0.709863722324371,0.0,0.0,26.4248828887939,0.0,29.1717700958252,0.0,0.0,0.0,1247.37170410156,0.0,40.4693145751953,0.0,0.0,1464.16076660156,0.0,,44.4655914306641,,0.0,39.7290725708008,15.0,0.0,2039.94165039062,0.5,0.0,0.0,,0.0,2194.0341796875,0.0,0.0,0.0,33.0,0.0,2042.57165527344,0.0,0.0,0.0,0.0,1.62526738643646,0.0,26.8799991607666,2.43876361846924,0.0,0.0,0.0,0.0,0.0,0.0,13.8386526107788,2.93491411209106,0.0,,1.02923774719238,9.81551551818848,104.0,0.0,0.0,0.0962250456213951,0.0,8.37082672119141,1.0,0.644337594509125,7.4544734954834,26.958890914917,0.0,0.144337564706802,3.36784696578979,0.0,6.17379140853882,0.0,15.8594980239868,0.0,5.95037889480591,5.00382280349731,0.0,11.2396583557129,0.0,0.0,0.0,8.62758731842041,2.73919892311096,7.01278305053711,2.07395315170288,0.0,0.0
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,0.0,0.0,0.173901379108429,2.79478597640991,0.0,0.0,0.0,7.11111116409302,-0.139572754502296,1.53946602344513,0.0,0.0,0.0,0.0,0.0,2.72222232818604,0.125052362680435,1.24931144714355,0.0,0.0,0.0,2.0,-0.0976873189210892,0.450355350971222,289.040008544922,0.0,0.025257021188736,1.0,0.265319645404816,0.0294627826660872,63.0,0.0,0.0,0.0,0.0776018276810646,0.0,0.0,0.0,0.333333343267441,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.20412415266037,1.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.498079180717468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.432220250368118,1.0,0.0,17.7927169799805,0.5,11.7826633453369,2.0,0.0,0.0,497.804565429688,1.44224953651428,17.9725303649902,0.0,0.0,540.083740234375,0.0,0.0,13.5682153701782,0.0,0.0,13.3348379135132,0.0,0.0,668.719604492188,0.25,0.0,0.0,0.0,0.0,490.197021484375,0.0,0.0,2.0,9.0,0.0,241.670928955078,0.0,0.0,0.0,0.0,0.54144012928009,0.0,47.9099998474121,0.88539719581604,0.5,1.0,0.0,0.0,2.0,0.0,6.85337114334106,0.672627210617065,0.0,0.0,0.866025388240814,4.18154048919678,42.0,0.0,0.0,0.0,0.0,4.02262210845947,0.0,0.0,2.41421365737915,0.0,0.0,0.0,1.0,0.0,2.34933519363403,0.0,2.0800838470459,0.0,1.99578189849854,0.985598564147949,0.0,5.99570083618164,0.0,0.0,0.0,1.74740028381348,0.696923434734344,3.37585067749023,0.0,0.0,0.0
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,,0.0,0.264175325632095,2.76981091499329,0.0,,,11.0769233703613,-0.106471687555313,1.86117649078369,0.0,,,0.16666667163372,,6.45333337783813,-0.132671967148781,1.25023627281189,0.0,0.0,0.0,3.70370364189148,0.17251355946064,0.728397846221924,628.030029296875,0.0,-0.0158915109932423,4.0,0.274055242538452,0.0320750139653683,140.0,0.0,0.128752455115318,0.0,0.0143443830311298,0.0,0.0,0.0,0.75,0.0,260.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.0589255653321743,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.70043992996216,,0.0,,0.186338990926743,0.0,,,0.0,,0.0,0.0,0.0,,,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.846687376499176,0.0,0.0,14.9089260101318,0.0,14.1627397537231,0.0,,0.0,673.212768554688,0.0,16.3289241790771,,0.0,731.050354003906,0.0,,16.439302444458,,0.0,15.494553565979,5.0,,879.412658691406,0.428571432828903,0.0,0.0,,,837.394653320312,,0.0,4.0,15.0,,656.775146484375,,,0.0,,0.47868886590004,,43.7000007629395,0.654509484767914,0.0,,,0.0,0.0,,9.51866149902344,0.622879862785339,0.0,,0.333333343267441,6.380539894104,56.0,,,0.0,0.0,4.73551988601685,,0.0833333358168602,3.6354284286499,12.5379114151001,,0.0,0.942809045314789,,2.96289491653442,0.0,4.58575630187988,,1.56903564929962,2.20578551292419,,7.55681943893433,0.0,,,1.96302914619446,1.06692659854889,4.39920139312744,0.569035589694977,,
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,1.0,0.0,0.0,0.084070049226284,2.73658227920532,0.0,0.0,0.0,7.11111116409302,-0.0306271184235811,1.94938743114471,0.0,0.0,0.0,0.0,0.0,2.72222232818604,-0.0111814392730594,1.28100478649139,0.0,0.0,0.0,1.70414197444916,-6.87151405145414e-05,0.869195580482483,369.010009765625,0.0,-0.000154715919052251,5.0,0.239614069461823,0.0883883461356163,67.0,0.0,0.0510310381650925,0.0,0.0837226435542107,1.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0883883461356163,0.0,0.0,0.0,0.150888353586197,0.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.394917279481888,0.0,0.0,0.0,0.0,0.0,0.0559016987681389,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.878797709941864,0.0,0.0,9.77446937561035,2.00414514541626,9.33209228515625,0.0,0.0,0.0,434.492340087891,0.0,12.9962759017944,0.0,0.0,472.402465820312,0.5,0.0,10.9962759017944,0.0,1.0,4.33209180831909,0.0,0.0,596.106140136719,0.400000005960464,0.0,0.0,0.0,0.0,438.415893554688,0.0,0.0,0.0,10.0,0.0,151.304702758789,0.0,0.0,0.0,0.0,0.61014986038208,0.0,20.2299995422363,0.712205648422241,0.0,0.0,0.0,0.0,0.0,0.0,6.74264049530029,0.56450629234314,0.0,0.0,0.926776707172394,4.26776695251465,42.0,0.0,0.0,0.176776692271233,0.0,3.72487378120422,0.0,0.0,2.91421365737915,7.73231601715088,0.0,0.0,1.63388347625732,0.0,1.75888347625732,0.0,0.0,0.0,1.92049515247345,1.20710682868958,0.0,5.56009769439697,3.96540641784668,0.0,0.0,1.38388347625732,0.478553384542465,3.46938872337341,0.125,0.0,1.0
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0,,0.0,0.166362881660461,3.51174640655518,0.0,,,9.55102062225342,-0.101951651275158,2.45862126350403,0.0,,,0.0,,5.02422142028809,-0.0570257753133774,1.71087765693665,0.0,0.0,0.0,3.0,0.0981211289763451,1.18979144096375,744.02001953125,0.0,-0.0235652197152376,5.0,0.49821862578392,0.0879767164587975,174.0,1.0,0.287617295980453,0.0,0.0622089318931103,0.0,0.0,0.0,1.0,0.0,264.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,5.0,,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,4.70043992996216,,0.0,,0.275965005159378,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.585947334766388,0.0,0.0,13.7199764251709,0.0,14.8309259414673,0.0,0.0,0.0,756.440368652344,0.0,17.8309268951416,,0.0,832.637878417969,0.0,,14.6923589706421,,0.0,10.498556137085,5.0,0.0,1019.81597900391,0.5,0.0,0.0,,,855.038513183594,0.0,0.0,5.0,14.0,,602.770568847656,,,0.0,0.0,0.491451144218445,0.0,15.2700004577637,0.647195637226105,0.0,,,0.0,1.0,0.0,8.93287467956543,0.686801135540009,0.333333343267441,,0.40824830532074,6.44948959350586,62.0,,,0.0,0.0,5.24377393722534,,0.0,4.11615657806396,14.7579183578491,,0.0,0.813052535057068,,3.31708836555481,0.0,4.74510288238525,,1.27903914451599,2.63299322128296,1.0,7.86949872970581,0.0,,,1.57908487319946,1.23148417472839,4.92002725601196,0.833333313465118,,0.0
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,,0.0,0.196679979562759,2.15909051895142,0.0,,,11.0769233703613,0.0265110768377781,1.38682103157043,0.0,,,2.44179677963257,,4.48148155212402,-0.0533232837915421,0.814142048358917,0.0,0.0,0.0,2.47933888435364,-0.104437246918678,0.431473970413208,133.070007324219,0.0,0.012575970031321,0.0,0.156404346227646,0.0240562614053488,119.0,0.0,0.0604724064469337,0.0,0.0322748608887196,0.0,0.25,0.0,1.0,0.0,234.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.146608799695969,2.38110160827637,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,0.0,,0.259536743164062,0.0,,,0.0,,0.0,0.0,0.0,,,0.0503840893507004,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.738012313842773,0.0,0.0,17.592321395874,0.0,15.8783264160156,0.0,,0.0,475.940338134766,0.0,22.2062301635742,,0.0,544.065551757812,0.0,,24.0925922393799,,0.0,22.7790622711182,3.0,,721.124938964844,0.5,0.0,0.0,,,680.466613769531,,0.0,0.0,19.0,,436.848754882812,,,,,0.497080266475677,,88.5100021362305,0.537392854690552,0.0,,,0.0,0.0,,10.0080718994141,0.488930910825729,0.0,,1.13128232955933,6.03658103942871,62.0,,,0.0,0.0,5.60576343536377,,0.429300367832184,4.13821697235107,2.38110160827637,,0.0,2.51677393913269,,3.31346035003662,0.0,4.58575630187988,,3.77983808517456,1.93341875076294,,6.20668458938599,0.0,,,4.35032272338867,1.08348917961121,3.14513397216797,0.54997193813324,,
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,,0.0,0.0458443500101566,2.43216729164124,0.0,,,7.11111116409302,-0.010837989859283,1.48328006267548,0.0,,,0.0,,2.72222232818604,-0.0240701902657747,0.86726450920105,0.0,0.0,0.0,1.70414197444916,0.0139094227924943,0.471084147691727,217.020004272461,0.0,0.00115247489884496,0.0,0.177690327167511,0.0240562614053488,67.0,1.0,0.0157485194504261,0.0,0.0652223899960518,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,1.0,,0.413663417100906,0.0,,,0.0,,0.0,,0.0,,,0.0545544736087322,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.772790372371674,0.0,0.0,17.0727424621582,1.31037068367004,11.1179227828979,0.0,,0.0,510.823852539062,1.31037068367004,16.2358455657959,,0.0,554.21533203125,0.0,,16.6781177520752,,0.0,8.06966018676758,3.0,,694.37548828125,0.400000005960464,0.0,0.0,,,528.603393554688,,,1.0,10.0,,185.205307006836,,,,,0.641088485717773,,26.0200004577637,0.640950441360474,0.0,,,0.0,0.0,,6.85337114334106,0.670455992221832,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,,5.85380077362061,,1.55802857875824,1.33160018920898,,5.94329452514648,0.0,,,2.07593297958374,0.504473328590393,3.09365582466125,0.0680413842201233,,
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,0.0,0.0,0.137713983654976,0.371785014867783,0.0,0.0,0.0,4.0,-0.0556201115250587,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,3.0,-0.0122001171112061,0.0,0.0,0.0,0.0,4.0,-0.00103676482103765,0.0,37.0099983215332,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.894219398498535,0.0,0.0,4.77446889877319,1.41421353816986,3.33209204673767,0.0,0.0,0.0,81.6017379760742,0.0,2.33209204673767,0.0,0.0,64.2808227539062,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,38.6713829040527,0.333333343267441,2.0,0.0,0.0,0.0,14.9384889602661,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.27005553245544,0.0,0.0,0.0,0.0,0.0,0.977283895015717,0.0,0.0,0.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,,0.0,0.112610802054405,1.77350759506226,0.0,,,8.10000038146973,-0.0143555505201221,1.06052780151367,0.0,,,0.721124768257141,,3.40828394889832,-0.0114610809832811,0.574348509311676,0.0,0.0,0.0,2.28571438789368,7.14058623998426e-05,0.346924364566803,135.039993286133,0.0,-0.0347363166511059,0.0,0.112043373286724,0.0277777779847383,88.0,0.0,0.0202860198915005,0.0,0.0248451996594667,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.131445854902267,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.186338990926743,0.0,,,0.0,,0.0,,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.754790723323822,0.0,0.0,12.6833953857422,0.0,11.6052093505859,0.0,,0.0,365.423767089844,0.0,15.4352073669434,,0.0,399.888641357422,0.0,,13.3249225616455,,0.0,7.8266453742981,4.0,,491.731048583984,0.5,0.0,0.0,,,380.137878417969,,,0.0,11.0,,167.102127075195,,,,,0.276023805141449,,54.3699989318848,0.230874732136726,0.0,,,0.0,,,7.56047773361206,0.199774220585823,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.26396894454956,,0.16666667163372,3.00332260131836,3.30192732810974,,0.0,1.44868838787079,,1.95252978801727,,5.65685415267944,,1.40419375896454,1.44913530349731,,5.02032470703125,0.0,,,1.49826681613922,0.919957399368286,2.63372921943665,0.19245009124279,,
-InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0,0.0,0.0,0.272335708141327,4.1406364440918,0.0,,0.0,12.055401802063,-0.0794417187571526,2.99884247779846,0.0,,0.0,0.0,0.0,5.32544374465942,-0.0433403067290783,2.12662243843079,0.0,0.0,0.25,2.55999994277954,-0.104579694569111,1.49530744552612,689.02001953125,0.0,0.0907880291342735,1.0,0.779245018959045,0.080686129629612,259.0,2.0,0.480264037847519,0.0,0.0867257416248322,0.0,0.0,0.0,0.800000011920929,0.0,500.0,0.0,0.0,,0.0,0.0,0.0,0.240950956940651,0.0,11.0,0.0,0.332161635160446,5.08567523956299,2.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,5.08746290206909,,0.0,,0.382821500301361,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0656214579939842,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.524896502494812,0.0,0.0,18.5489387512207,0.0,19.9962768554688,1.0,0.0,0.0,1063.77868652344,0.0,27.9925518035889,0.0,0.0,1245.64038085938,0.0,,28.6567363739014,,0.0,23.7670211791992,9.0,0.0,1713.26086425781,0.444444447755814,0.0,0.0,,0.0,1672.50402832031,0.0,0.0,0.0,26.0,0.0,1278.41625976562,0.0,0.0,0.0,0.0,0.842227101325989,0.0,26.2999992370605,1.13913536071777,0.0,0.0,0.0,0.0,0.0,1.0,11.6649255752563,1.33568215370178,0.0,,0.871785044670105,8.343337059021,90.0,0.0,0.0,0.0,0.0,7.3152494430542,0.0,0.247599765658379,6.2953028678894,12.5060062408447,0.0,0.0,2.28752446174622,0.0,5.40602111816406,0.0,16.5180625915527,0.0,3.82268643379211,4.47794342041016,0.0,9.29710578918457,0.0,0.0,0.0,5.43558216094971,2.79184579849243,5.68246126174927,2.03778409957886,0.0,0.0
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,0.0,0.0,0.154349341988564,4.92969131469727,0.0,0.0,0.0,7.63888883590698,-0.0509550981223583,3.535888671875,0.0,0.0,0.0,0.0,0.0,2.02500009536743,-0.0452691540122032,2.74410462379456,0.0,0.0,0.0,1.11111116409302,0.0132318278774619,1.95548141002655,790.010009765625,0.0,0.00581775000318885,4.0,1.28845119476318,0.131094351410866,82.0,0.0,0.31605926156044,0.0,0.397825986146927,3.0,0.0,0.0,0.333333343267441,0.0,128.0,0.0,0.0,0.0,0.0,0.0,2.0,0.174230858683586,0.0,0.0,0.0,0.609807968139648,0.0,4.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.51357626914978,0.0,0.0,0.0,0.0,0.0,0.219913199543953,0.0,0.0,0.0,0.0,0.262188702821732,0.0,0.0,0.0,0.0589255653321743,0.0,3.0,0.0,0.0,0.0,0.0,0.664965629577637,0.0,0.944940805435181,11.7744693756104,3.88832259178162,12.6641836166382,1.0,0.0,0.0,716.281799316406,1.19055080413818,21.9925518035889,0.0,0.0,853.23583984375,3.46410155296326,0.0,16.6641845703125,0.0,0.0,7.0,0.0,0.0,1303.12097167969,0.25,0.0,0.5,0.0,0.0,1003.68017578125,0.0,0.0,3.0,16.0,0.0,359.346008300781,0.0,0.0,0.0,0.0,2.41060328483582,0.0,9.22999954223633,3.5973014831543,0.0,0.0,0.0,0.0,0.0,1.0,8.11288452148438,4.37629842758179,0.0,0.0,2.12159109115601,5.01938533782959,64.0,0.0,0.0,0.380900830030441,0.0,5.75029182434082,0.0,0.348461717367172,4.18026924133301,3.30192732810974,0.0,0.102062076330185,3.25685596466064,0.0,3.5172643661499,0.0,2.82842707633972,0.0,5.35204410552979,2.52887463569641,0.0,7.81402587890625,4.29827976226807,0.0,0.0,6.70903396606445,1.71241521835327,4.72052669525146,0.441768229007721,0.0,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,,0.0,0.0410009883344173,1.98798704147339,0.0,,,6.125,-0.0123502882197499,1.12198138237,0.0,,,0.0,,2.51999998092651,-0.00201437715440989,0.588768482208252,0.0,0.0,0.0,1.79999995231628,-0.0010634494246915,0.440440118312836,140.020004272461,0.0,-0.0180799681693316,0.0,0.095069095492363,0.0277777779847383,58.0,0.0,0.0,0.0,0.0475345477461815,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,1.0,,0.285207271575928,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.606096148490906,0.0,0.0,16.0727424621582,0.0,10.1179227828979,0.0,,0.0,411.37646484375,0.0,14.2358455657959,,0.0,436.046875,0.0,,11.2358455657959,,0.0,4.11792278289795,4.0,,513.993774414062,0.400000005960464,0.0,0.0,,,341.955291748047,,,0.0,7.0,,91.2741775512695,,,,,0.329329013824463,,26.0200004577637,0.259733587503433,0.0,,,0.0,0.0,,5.98312759399414,0.316126346588135,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,,5.65685415267944,,0.760079681873322,1.30473780632019,,5.0206446647644,0.0,,,1.13807117938995,0.333333343267441,2.67698907852173,0.0,,
-InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,,0.0,0.323518097400665,6.28520107269287,0.0,,,25.0,-0.224597156047821,2.80100440979004,0.0,,,3.0,,14.1066665649414,0.0631789118051529,1.97175669670105,0.0,0.0,0.0,20.1666660308838,-0.000317534140776843,1.12847018241882,2104.07006835938,0.0,-2.29255383601412e-05,2.0,0.429300367832184,0.0641500279307365,755359680.0,0.0,0.195478409528732,0.0,0.0453609228134155,2.0,0.0,0.0,999.0009765625,0.0,199999995904.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,0.0,,0.144337564706802,4.76220293421648e-06,14.0,0.0,,0.0,,2.0,0.0,,5.64385604858398,,2.0,,0.977966368198395,0.0,,,0.0,,0.0289036650210619,0.0,9.99999971718069e-10,,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,,0.0,9.99999971718069e-10,34.9456062316895,0.000374490773538128,34.5579681396484,2.0,,0.0,1184.41479492188,0.000192224906641059,35.3115539550781,,0.0,1223.78674316406,0.0,,18.3323707580566,,0.0,14.664740562439,10.0,0.0,1440.08154296875,0.999000012874603,0.0,0.0,,,976.680969238281,0.0,0.0,2.0,18.0,,662.45751953125,,,0.0,,0.643950521945953,,135.020004272461,0.879652798175812,0.0,,,0.0,0.0,,19.2946815490723,0.755724489688873,0.0,,3.22474479675293,11.5753870010376,108.0,,,0.5,0.0,11.2671699523926,,0.0,5.0589656829834,0.0,,0.0,1.28445708751678,,4.17901706695557,0.0,0.00104044668842107,,2.08377695083618,2.90913558006287,0.0,15.0751514434814,0.0,,,2.18682599067688,1.19104409217834,8.6498966217041,0.638071179389954,,
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,1.0,0.0,0.0,0.0947911664843559,1.82469296455383,0.0,0.0,0.0,8.0,-0.0441078767180443,1.02350127696991,0.0,0.0,0.0,0.0,0.0,5.14285707473755,-0.00416907155886292,0.480806648731232,0.0,0.0,0.0,5.0,0.000961047306191176,0.252274721860886,305.010009765625,0.0,-7.76457018218935e-05,3.0,0.0589255653321743,0.0,63.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,76.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0912870913743973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.688158929347992,0.0,0.16666667163372,8.77446937561035,3.13459134101868,7.33209180831909,1.0,0.0,0.0,290.268768310547,0.70710676908493,7.66418409347534,0.0,0.0,275.775817871094,0.0,0.0,6.66418409347534,0.0,1.0,4.33209180831909,0.0,0.0,262.779266357422,0.5,0.0,0.0,0.0,0.0,206.448318481445,0.0,0.0,1.0,6.0,0.0,133.453216552734,0.0,0.0,0.0,0.0,0.117254346609116,0.0,20.2299995422363,0.082911342382431,0.0,0.0,0.0,0.0,0.0,0.0,6.40577745437622,0.0719958618283272,0.0,0.0,0.288675129413605,3.80806040763855,28.0,0.0,0.0,0.0,0.0,2.65564846992493,0.0,0.0,1.74740028381348,3.14734530448914,0.0,0.0,0.492799282073975,0.0,0.75670999288559,0.0,2.55577230453491,0.0,0.348461717367172,0.492799282073975,0.0,5.2232346534729,0.0,0.0,0.0,0.288675129413605,0.144337564706802,2.95090413093567,0.0,0.0,1.0
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,0.0,0.0,0.0781575813889503,1.47111880779266,0.0,0.0,0.0,5.14285707473755,-0.0330635271966457,0.812775373458862,0.0,0.0,0.0,0.0,0.0,2.34375,-0.0143486289307475,0.448139190673828,0.0,0.0,0.0,1.5,0.00725735398009419,0.247659906744957,154.009994506836,0.0,0.0010760105215013,0.0,0.0496903993189335,0.0248451996594667,45.0,0.0,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,4.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.526324093341827,0.0,0.0,7.35998821258545,1.3731781244278,7.33237028121948,0.0,0.0,0.0,283.827911376953,1.0,8.49855613708496,0.0,0.0,291.889862060547,0.0,0.0,5.16618537902832,0.0,0.0,1.0,4.0,0.0,324.106719970703,0.25,1.0,0.0,0.0,0.0,196.17121887207,0.0,0.0,1.0,5.0,0.0,34.564151763916,0.0,0.0,1.0,0.0,0.149071201682091,0.0,12.8900003433228,0.129099443554878,0.0,0.0,0.0,0.0,0.0,0.0,5.11288404464722,0.099380798637867,0.0,0.0,0.288675129413605,3.3938467502594,30.0,0.0,0.0,0.0,0.0,2.74318218231201,0.0,0.0,1.89384686946869,3.96540641784668,0.0,0.0,0.40824830532074,0.0,1.30671286582947,0.0,2.14913988113403,0.0,0.433012694120407,0.901047587394714,0.0,4.25661468505859,0.0,0.0,0.0,0.40824830532074,0.20412415266037,2.27048087120056,0.0,0.0,0.0
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,0.0,0.0,0.0842875465750694,1.32742726802826,0.0,0.0,0.0,7.0,-0.0277638174593449,0.680234611034393,0.0,0.0,0.0,0.0,0.0,4.16666650772095,-0.0198554992675781,0.266985684633255,0.0,0.0,0.0,3.83999991416931,0.00437680585309863,0.0680413842201233,214.009994506836,0.0,0.00108757987618446,1.0,0.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,50.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.80735492706299,0.0,0.0,0.0,0.105409257113934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.655468165874481,0.0,0.200000002980232,7.77446889877319,2.80396580696106,6.33209180831909,1.0,0.0,0.0,268.202178955078,0.816496610641479,6.66418409347534,0.0,0.0,251.338256835938,0.0,0.0,5.66418409347534,0.0,0.0,3.33209204673767,0.0,0.0,237.211700439453,0.400000005960464,2.0,0.0,0.0,0.0,174.381042480469,0.0,0.0,0.0,5.0,0.0,92.3272857666016,0.0,0.0,0.0,0.0,0.135393664240837,0.0,20.2299995422363,0.086066298186779,0.0,0.0,0.0,2.0,0.0,0.0,5.69867038726807,0.0304290316998959,0.0,0.0,0.288675129413605,3.30806040763855,24.0,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,1.47839784622192,1.65096366405487,0.0,0.0,0.492799282073975,0.0,0.696923434734344,0.0,2.38110160827637,0.0,0.40824830532074,0.20412415266037,0.0,4.30058479309082,0.0,0.0,0.0,0.20412415266037,0.0,2.22452545166016,0.0,0.0,1.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.0,0.0,0.0,0.0752622708678246,4.39344358444214,0.0,0.0,0.0,9.09090900421143,-0.0240425206720829,2.98719000816345,0.0,0.0,0.0,0.0,0.0,3.59999990463257,-0.0120851658284664,2.15188241004944,0.0,0.0,0.0,2.21453285217285,-0.00141777843236923,1.3444105386734,851.010009765625,0.0,-8.63958412082866e-05,3.0,0.915320217609406,0.0680413842201233,95.0,0.0,0.174703046679497,0.0,0.137754127383232,3.0,0.0,0.0,1.0,0.0,150.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.175366476178169,3.14734530448914,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.863500475883484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.179115906357765,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.769012808799744,0.0,0.721124768257141,11.7744693756104,2.88884544372559,11.3320922851562,4.0,0.0,0.0,642.672729492188,4.83966255187988,15.6641836166382,0.0,0.0,708.489624023438,0.0,0.0,14.9962759017944,0.0,0.0,11.3283681869507,0.0,0.0,915.533935546875,0.5,0.0,0.0,0.0,0.0,795.748779296875,0.0,0.0,3.0,14.0,0.0,469.149505615234,0.0,0.0,0.0,0.0,1.52066850662231,0.0,20.2299995422363,1.88056206703186,0.0,0.0,0.0,0.0,0.0,0.0,8.43072128295898,1.93211650848389,0.0,0.0,0.993793487548828,5.10906076431274,52.0,0.0,0.0,0.0,0.0,4.80337953567505,0.0,0.232307806611061,3.35415959358215,1.65096366405487,0.0,0.0,1.83847367763519,0.0,2.6792049407959,0.0,6.83080291748047,0.0,2.72335362434387,1.46274888515472,0.0,7.87793493270874,0.0,0.0,0.0,2.77096581459045,1.04373681545258,4.78990936279297,0.196418553590775,0.0,1.0
-InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.0,,0.0,0.190775126218796,3.28810834884644,0.0,,,12.4567470550537,-0.0956459268927574,2.13614797592163,0.0,,,0.25,,6.07438039779663,0.0347440615296364,1.3477668762207,0.0,0.0,0.0,3.49519896507263,-0.0913020819425583,0.817752182483673,544.030029296875,0.0,0.0721845552325249,0.0,0.30809023976326,0.0598527938127518,238.0,1.0,0.158401027321815,0.0,0.0406558699905872,0.0,0.0,0.0,0.800000011920929,0.0,459.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,11.0,,0.203614637255669,3.14734530448914,0.0,0.0,,0.0,,3.0,0.0,,5.0,,0.0,,0.261254101991653,0.0,,,0.0,,0.0,,0.0,,,0.0330676548182964,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.50982791185379,0.0,0.0,17.9089260101318,0.0,17.9965553283691,0.0,,0.0,886.784606933594,0.0,24.0482978820801,,0.0,994.983459472656,0.0,,23.6572933197021,,0.0,20.4869499206543,9.0,,1272.59228515625,0.444444447755814,1.0,0.0,,,1175.03601074219,,,0.0,21.0,,901.506713867188,,,,,0.489169985055923,,52.8199996948242,0.573345720767975,0.0,,,0.0,0.0,,11.3804693222046,0.55139684677124,0.0,,0.811611413955688,7.7708568572998,78.0,,,0.0,0.0,6.64261770248413,,0.19245009124279,5.33859014511108,10.1548261642456,,0.0,1.87561523914337,,4.31372308731079,,11.4499855041504,,2.97497844696045,3.08332085609436,,8.53779315948486,0.0,,,3.57279539108276,1.59447717666626,4.8824610710144,0.992761492729187,,
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,,0.0,0.203898578882217,2.93103837966919,0.0,,,10.5155553817749,-0.0811159685254097,1.97848701477051,0.0,,,0.0,,5.18559551239014,-0.00405489234253764,1.25948309898376,0.0,0.0,0.0,2.75,0.0195363946259022,0.787653148174286,394.019989013672,0.0,-0.0962758138775826,0.0,0.30060750246048,0.0569202154874802,183.0,2.0,0.165538117289543,0.0,0.0284601077437401,0.0,0.0,0.0,1.0,0.0,307.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,8.0,,0.117851130664349,2.38110160827637,0.0,0.0,,0.0,,2.0,0.0,,4.80735492706299,,0.0,,0.217697709798813,0.0,,,0.0,,0.0,0.0,0.0,,,0.0340206921100616,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.775291204452515,0.0,0.0,15.1344566345215,0.0,15.6644620895386,0.0,0.0,0.0,774.247985839844,0.0,19.9965553283691,,0.0,870.599670410156,0.0,,19.4945526123047,,0.0,15.494553565979,9.0,0.0,1105.59887695312,0.5,2.0,0.0,,,1009.05926513672,0.0,0.0,0.0,18.0,,740.564514160156,,,1.0,,0.461675941944122,,29.9599990844727,0.561244547367096,0.0,,,0.0,0.0,,9.80311870574951,0.575930237770081,0.0,,0.52578341960907,6.87700986862183,68.0,,,0.0,0.0,5.65529680252075,,0.19245009124279,4.78679990768433,11.3306121826172,,0.0,1.54151904582977,,3.70480060577393,0.0,11.1108913421631,,2.28553605079651,2.8459792137146,0.0,7.55161428451538,0.0,,,2.983478307724,1.33883595466614,4.37522268295288,0.916116058826447,,
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,,0.0,0.0582411661744118,2.09611320495605,0.0,,,8.10000038146973,-0.000891415576916188,1.21247494220734,0.0,,,0.5,,3.40828394889832,-0.0195172075182199,0.741532921791077,,0.0,0.0,2.28571438789368,-0.00891489256173372,0.424194931983948,199.029998779297,0.0,0.00704909535124898,0.0,0.137053743004799,0.0277777779847383,80.0,1.0,0.037854228168726,0.0,0.0402003787457943,0.0,0.0,0.0,0.666666686534882,0.0,117.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.278470069169998,0.0,,,0.0,,0.0,,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.514082014560699,,0.0,11.9089260101318,1.51967132091522,11.2731170654297,0.0,,0.0,410.741973876953,1.15470051765442,14.7710237503052,,0.0,447.344329833984,0.0,,12.660737991333,,0.0,8.66073799133301,4.0,,551.369934082031,0.400000005960464,0.0,0.0,,,429.299224853516,,,1.0,11.0,,218.361679077148,,,,,0.363750547170639,,34.1399993896484,0.382940888404846,0.0,,,0.0,,,7.56047773361206,0.361588805913925,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.27587413787842,,0.16666667163372,2.91976571083069,3.53277564048767,,0.0,1.38960480690002,,2.08652830123901,,5.11154460906982,,1.52280783653259,1.57210290431976,,5.57311105728149,0.0,,,1.98179233074188,0.603098630905151,2.91012239456177,0.328532844781876,,
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.0641189962625504,1.45710682868958,0.0,0.0,0.0,3.20000004768372,-0.0346897058188915,0.95710676908493,0.0,0.0,0.0,0.0,0.0,1.44000005722046,0.00263020768761635,0.625,0.0,0.0,0.0,0.639999985694885,0.0,0.0,176.009994506836,0.125,0.0,4.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.176776692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.276457011699677,0.0,0.0,5.35998821258545,0.0,5.33237028121948,0.0,0.0,0.0,181.34294128418,0.0,5.33237028121948,0.0,0.0,181.298812866211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,181.260498046875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.8900003433228,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.5355339050293,0.0,0.0,0.0,0.0,2.5,20.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,1.25,4.24264049530029,0.0,0.0,0.0,0.0,0.883883476257324,0.0,0.0,0.0,0.0,0.0,0.0,3.32842707633972,0.0,0.0,0.0,0.0,0.0,2.20710682868958,0.0,0.0,0.0
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,1.0,,0.0,0.141130000352859,2.27981162071228,0.0,,,8.10000038146973,-0.0284731406718493,1.37088894844055,0.0,,,0.0,,3.40828394889832,-0.00796394236385822,0.797429203987122,0.0,0.0,0.0,1.99111115932465,-0.0369851142168045,0.511216402053833,135.029998779297,0.0,-0.0381207205355167,0.0,0.150086522102356,0.0240562614053488,80.0,1.0,0.0282671600580215,0.0,0.0531942546367645,0.0,0.0,0.0,0.666666686534882,0.0,115.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.184195280075073,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.32192802429199,,1.0,,0.344484359025955,0.0,,,0.0,,0.0,,0.25,,,0.0240562614053488,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.635210514068604,0.0,0.0,18.4327297210693,0.0,12.2841081619263,0.0,,0.0,527.452514648438,0.0,17.4020309448242,,0.0,579.319946289062,0.0,,16.7344017028809,,1.0,11.7620182037354,3.0,,727.70849609375,0.400000005960464,0.0,0.0,,,596.498962402344,,,0.0,12.0,,278.683288574219,,,,,0.493184357881546,,49.810001373291,0.503057897090912,0.0,,,0.0,0.0,,7.56047773361206,0.55524343252182,0.0,,0.6910440325737,4.73638200759888,46.0,,,0.0,0.0,4.06383609771729,,0.117851130664349,3.14904141426086,2.62074136734009,,0.0,1.4182003736496,,2.21913194656372,,7.48569059371948,,1.83720648288727,1.67126762866974,,5.89050817489624,0.0,,,2.34755921363831,0.587806642055511,3.06726241111755,0.212378948926926,,
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,0.0,0.0,0.262800455093384,2.70601606369019,0.0,0.0,0.0,8.0,-0.147773697972298,0.449914962053299,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0218530427664518,0.431186228990555,0.0,0.0,0.5,7.19999980926514,0.00903296656906605,0.0,305.019989013672,0.0,-0.0145125342532992,0.0,0.0,0.0,45.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,66.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.19570577144623,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.867277026176453,0.0,2.12132024765015,9.54893779754639,0.0,7.99627590179443,0.0,0.0,0.0,285.093475341797,1.75476539134979,12.434928894043,0.0,0.0,283.114807128906,3.03934264183044,0.0,5.33209180831909,0.0,0.0,6.99627590179443,0.0,0.0,345.736572265625,0.5,1.0,0.0,0.0,0.0,174.611709594727,0.0,0.0,4.0,5.0,0.0,157.377151489258,0.0,0.0,0.0,0.0,0.347852885723114,0.0,26.2999992370605,0.65824830532074,0.0,0.0,0.0,0.0,0.0,1.0,6.78445720672607,0.268728733062744,0.0,0.0,1.96890842914581,3.41650223731995,34.0,0.0,0.0,0.353553384542465,0.0,4.15863132476807,0.0,0.0,1.0206207036972,0.0,0.0,0.0,0.816496610641479,0.0,1.22474491596222,0.0,0.0,0.0,2.04124140739441,0.0,0.0,5.8164963722229,0.0,0.0,0.0,1.0206207036972,0.0,2.61237239837646,0.0,0.0,0.0
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,0.0,4.0,0.116519190371037,3.0943808555603,0.0,0.0,0.0,8.31999969482422,-0.0506212674081326,2.28420662879944,0.0,0.0,0.0,0.0,0.0,3.2925169467926,-0.0132126193493605,1.67476642131805,0.0,0.0,0.0,1.33333337306976,0.00429434049874544,1.14431822299957,373.010009765625,0.0255155190825462,0.00116050860378891,0.0,0.572757482528687,0.114481121301651,144.0,2.0,0.342233896255493,0.0,0.135509967803955,0.0,0.0,0.0,0.5,0.0,219.0,0.0785674229264259,0.0,0.0,0.0,0.0,0.0,0.388888895511627,0.0,10.0,0.0,0.606913268566132,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.262188702821732,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0548540242016315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.688163578510284,0.0,0.0,13.7744693756104,0.0,15.6641836166382,0.0,0.0,0.0,810.416870117188,0.0,22.3283672332764,0.0,0.0,967.120849609375,0.0,0.0,20.3283672332764,0.0,0.0,13.6641836166382,8.0,0.0,1378.9345703125,0.333333343267441,0.0,0.0,0.0,0.0,1187.46081542969,0.0,0.0,0.0,19.0,0.0,757.345520019531,0.0,0.0,0.0,0.0,0.63502824306488,1.0,13.1400003433228,0.946447789669037,0.0,0.0,0.0,0.0,0.0,0.0,8.67336177825928,1.06214082241058,0.0,0.0,0.605498850345612,6.44948959350586,72.0,0.0,0.0,0.0,0.0,5.65248489379883,0.0,0.191638320684433,5.09118461608887,9.71420001983643,0.0,0.0,1.78323984146118,0.0,4.57416725158691,0.0,13.1604700088501,0.0,3.26907587051392,3.82056403160095,0.0,7.02705049514771,0.0,0.0,0.0,4.51325750350952,2.41376352310181,4.31294870376587,1.75953793525696,0.0,0.0
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,0.0,0.0,0.128190889954567,4.87542581558228,0.0,0.0,0.0,12.0714282989502,-0.0316778309643269,3.027174949646,0.0,0.0,0.0,0.0,0.0,4.67999982833862,-0.0346379764378071,2.21103620529175,0.0,0.0,0.0,3.27272725105286,-0.00588914006948471,1.20450508594513,974.010009765625,0.0,0.00429035071283579,3.0,0.852577865123749,0.0441941730678082,153.0,2.0,0.194149136543274,0.0,0.158098042011261,0.0,0.0,0.0,0.75,0.0,301.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0589255653321743,0.0,3.0,0.0,0.218443363904953,1.31037068367004,3.0,1.5,1.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,1.32390344142914,0.0,0.0,0.0,0.0,0.0,0.176776692271233,0.0,0.0,0.0,0.0,0.225261896848679,0.0,0.0,3.0,0.0510310381650925,0.0,4.0,0.0,0.0,0.0,0.0,0.831268906593323,0.0,1.3747296333313,14.7744693756104,5.93121337890625,14.3320922851562,0.0,0.0,0.0,953.084106445312,4.37765836715698,20.6641845703125,0.0,0.0,1072.49426269531,2.03253102302551,0.0,19.3320922851562,0.0,0.0,15.3320922851562,0.0,0.0,1463.72277832031,0.428571432828903,0.0,0.0,0.0,0.0,1352.49011230469,0.0,0.0,4.0,19.0,0.0,930.196899414062,0.0,0.0,0.0,0.0,1.89396524429321,0.0,17.0699996948242,2.82041382789612,0.0,0.0,0.0,2.0,0.0,0.0,10.7675848007202,2.93214631080627,0.0,0.0,1.81227850914001,6.43235731124878,68.0,0.0,0.0,0.20412415266037,0.0,6.43578386306763,0.0,0.367851138114929,4.22625827789307,4.20685720443726,0.0,0.0833333358168602,2.77725625038147,0.0,3.22459936141968,0.0,6.53404712677002,0.0,4.19459772109985,1.96971929073334,0.0,9.68426895141602,2.44179677963257,0.0,0.0,4.70335006713867,1.6204639673233,5.32191467285156,0.426967412233353,0.0,0.0
-InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0,0.0,0.0,0.483807504177094,5.02131128311157,0.0,,0.0,17.8111991882324,-0.506972551345825,3.20756149291992,0.0,0.0,0.0,0.0,0.0,8.90909099578857,0.454294919967651,2.20061659812927,0.0,0.0,1.5,5.78566741943359,-0.156585097312927,1.40095007419586,1094.05004882812,0.0,-0.0672247484326363,0.0,0.587364912033081,0.0962250456213951,389.0,0.0,0.358336418867111,0.0,0.039283711463213,0.0,0.0,0.0,1.0,0.0,1204.0,0.0,0.0,,0.0,0.0,0.0,0.306186228990555,0.0,18.0,0.0,0.216506347060204,0.75,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,5.52356195449829,,0.0,,0.386789679527283,0.0,0.0,,0.0,,0.0186432246118784,0.0,0.0,0.0,,0.0,0.0,1.5,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.989524841308594,0.0,0.0,31.7482891082764,0.0,35.7372817993164,0.0,0.0,0.0,1091.63464355469,0.0,44.3758850097656,0.0,0.0,1224.14074707031,0.0,,44.454418182373,,0.0,46.4469680786133,15.0,0.0,1567.36572265625,0.5,0.0,0.0,,0.0,1456.13562011719,0.0,0.0,0.0,30.0,0.0,1382.84252929688,0.0,0.0,0.0,0.0,0.578200161457062,0.0,54.5699996948242,0.863860070705414,0.0,0.0,0.0,0.0,0.0,3.0,15.9599733352661,0.894126117229462,0.0,,1.5391491651535,11.2348947525024,116.0,0.0,0.0,0.176776692271233,0.0,9.93514060974121,1.0,0.0,7.51865768432617,21.5464973449707,0.0,0.0,2.34442329406738,0.0,6.51456165313721,0.0,11.8764972686768,0.0,4.48149061203003,5.06800699234009,0.0,12.4644031524658,0.0,0.0,0.0,5.86603355407715,2.78458404541016,7.44041633605957,2.01636552810669,0.0,0.0
-InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0,,0.0,0.0509229935705662,2.30930733680725,0.0,,,6.125,-0.0152897946536541,1.30749583244324,0.0,,,0.0,,2.51999998092651,-0.00233003846369684,0.681525647640228,0.0,0.0,0.0,1.79999995231628,-0.00136178592219949,0.59917026758194,88.0199966430664,0.0,-0.0231314580887556,0.0,0.125988155603409,0.0277777779847383,58.0,0.0,0.0,0.0,0.0629940778017044,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.377964466810226,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.556506454944611,0.0,0.0,23.4255065917969,0.0,11.9034748077393,0.0,,0.0,452.600219726562,0.0,17.8069496154785,,0.0,480.79052734375,0.0,,14.8069496154785,,0.0,5.90347480773926,4.0,,564.630737304688,0.400000005960464,0.0,0.0,,,375.508026123047,,0.0,0.0,7.0,,101.468994140625,,,0.0,,0.436435788869858,,0.0,0.344206035137177,0.0,,,0.0,0.0,,5.98312759399414,0.499412149190903,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,0.0,5.65685415267944,,0.760079681873322,1.30473780632019,,5.57718801498413,0.0,,,1.13807117938995,0.333333343267441,2.95526051521301,0.0,,
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,0.0,0.0,0.0834003686904907,3.1984806060791,0.0,0.0,0.0,11.0,-0.0336307436227798,2.01166725158691,0.0,0.0,0.0,0.0,0.0,10.0,-0.00744553282856941,1.24568688869476,0.0,0.0,0.0,10.0,-0.000603174732532352,0.755833625793457,914.010009765625,0.0,-2.04328189283842e-05,9.0,0.446066737174988,0.0,150.0,0.0,0.252916812896729,0.0,0.0,0.0,0.0,0.0,1.0,0.0,220.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.385642975568771,0.0,0.0,11.7744693756104,2.17015647888184,10.3320922851562,0.0,0.0,0.0,474.577545166016,0.0,9.33209228515625,0.0,0.0,450.597717285156,0.0,0.0,8.33209228515625,0.0,0.0,7.33209180831909,0.0,0.0,410.388275146484,0.5,0.0,0.0,0.0,0.0,361.430480957031,0.0,0.0,2.0,8.0,0.0,308.383331298828,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.3639612197876,0.0,0.0,0.0,0.0,5.41421365737915,38.0,0.0,0.0,0.0,0.0,3.47487378120422,0.0,0.0,2.20710682868958,13.1851243972778,0.0,0.0,0.0,0.0,1.38388347625732,0.0,0.0,0.0,0.0,0.853553414344788,0.0,7.8111743927002,0.0,0.0,0.0,0.0,0.515165030956268,5.02333450317383,0.301776707172394,0.0,1.0
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,,0.0,0.300519555807114,2.28753328323364,0.0,,,9.09090900421143,-0.169532507658005,1.67422485351562,0.0,,,0.0,,4.13265323638916,0.0200326517224312,1.03659951686859,0.0,0.0,0.0,1.9753086566925,-0.0629015788435936,0.493026673793793,419.019989013672,0.0,0.139449030160904,0.0,0.18955272436142,0.0240562614053488,97.0,1.0,0.0749630704522133,0.0,0.0436981171369553,0.0,0.0,0.0,1.0,0.0,150.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.164266422390938,2.38110160827637,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.242851123213768,0.0,,,0.0,,0.0,,0.0,,,0.0589255653321743,0.0,0.25,0.0,0.0,0.0,3.0,,,,,0.996261537075043,,0.655185341835022,12.5489377975464,2.43318581581116,12.3283681869507,0.0,,0.0,530.377807617188,3.80744242668152,15.3283681869507,,0.0,581.922058105469,0.0,,16.9925518035889,,0.0,11.4386529922485,3.0,,744.264831542969,0.5,0.0,0.0,,,696.878234863281,,,1.0,15.0,,385.235687255859,,,,,0.609068870544434,,18.4599990844727,0.751061797142029,0.0,,,0.0,,,8.26758480072021,0.641962587833405,0.0,,0.52578341960907,5.29122352600098,50.0,,,0.0,0.0,4.12667608261108,,0.19245009124279,3.68572473526001,2.38110160827637,,0.0,1.63915002346039,,2.70473051071167,,4.58575630187988,,2.42161870002747,1.62027525901794,,7.04854726791382,0.0,,,2.66466617584229,0.786432921886444,3.46876192092896,0.406526267528534,,
-InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0,,0.0,0.436508595943451,3.93726968765259,0.0,,,15.0588235855103,-0.213224649429321,2.57922148704529,0.0,,,0.0,,9.0,-0.0571882985532284,1.58769059181213,0.0,0.0,0.365148365497589,5.44444465637207,0.15274803340435,0.991406619548798,1097.03002929688,0.0,-0.191196873784065,5.0,0.489290118217468,0.0240562614053488,303.0,1.0,0.264237940311432,0.0,0.0335307456552982,0.0,0.0,0.0,1.0,0.0,618.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.144337564706802,1.65096366405487,4.0,0.0,,0.0,,3.0,0.0,,5.08746290206909,,0.0,,0.214076176285744,0.0,,,0.0,,0.0,,0.0,,,0.0138888889923692,0.0,0.333333343267441,0.0,0.0,0.0,2.0,,,,,0.769331514835358,0.0,0.100000001490116,19.3234062194824,3.5966112613678,18.6604595184326,0.0,,0.0,841.335021972656,1.23050880432129,21.9925518035889,,0.0,905.096130371094,0.0,,24.0991134643555,,0.0,20.6567363739014,3.0,,1090.64880371094,0.5,1.0,0.0,,,1072.39001464844,,,2.0,21.0,,856.695251464844,,,,,0.423181384801865,,35.5299987792969,0.515020430088043,0.0,,,1.0,,,12.5102252960205,0.534224450588226,0.0,,0.537457466125488,8.31239128112793,74.0,,,0.0,0.0,6.21862268447876,,0.0833333358168602,5.02865123748779,10.111554145813,,0.0,1.43631136417389,,3.68484449386597,,8.7603759765625,,2.10492348670959,2.81112456321716,,10.5696802139282,0.0,,,2.62386274337769,1.81620156764984,6.0746898651123,1.08299374580383,,
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,0.0,0.239392504096031,3.28936100006104,0.0,0.0,0.0,6.0,-0.0809684842824936,0.537852883338928,0.0,0.0,0.0,0.0,0.0,1.63265311717987,-0.111551217734814,0.0,0.0,0.0,0.0,5.33333349227905,0.0728234425187111,0.0,34.0400009155273,0.0,0.0,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,28.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,2.09263730049133,0.0,0.0,0.0,0.0,0.0,0.515432417392731,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.610322952270508,0.0,0.0,29.9127292633057,0.0,11.1873044967651,0.0,0.0,0.0,309.586181640625,0.0,36.3255653381348,0.0,0.0,307.542694091797,0.0,0.0,11.7959566116333,0.0,0.0,0.0,0.0,0.0,328.031677246094,0.333333343267441,0.0,0.0,0.0,0.0,96.1585922241211,0.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.609867811203003,0.0,20.2299995422363,0.230508372187614,0.0,3.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,0.0,1.56066012382507,2.56066012382507,24.0,0.0,0.0,0.353553384542465,0.0,2.91421365737915,0.0,0.0,1.06066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,5.05600070953369,1.0,0.0,0.0,0.0,0.0,2.37062120437622,0.0,0.0,1.0
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,0.0,0.00289858062751591,0.0,0.0,0.0,0.0,9.0,-0.00120552268344909,0.0,0.0,0.0,0.0,0.0,0.0,12.0,-0.000243767673964612,0.0,0.0,0.0,0.0,,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,0.0,-294967296.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,999.0009765625,0.0,3000000000.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,7.74374914169312,0.0,2.71997618675232,0.0,0.0,0.0,32.0300483703613,0.0,1.35998809337616,0.0,0.0,22.0020027160645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.55810642242432,0.999000012874603,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.3800010681152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.41421353816986,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0,0.0
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,,0.0,0.183328747749329,2.64462018013,0.0,,,12.0714282989502,0.00673824455589056,1.67264795303345,0.0,,,2.25160002708435,,4.67999982833862,-0.0202541593462229,0.986880838871002,0.0,0.0,0.0,2.75,-0.0452435165643692,0.590907156467438,218.070007324219,0.0,-0.0438991710543633,0.0,0.237114802002907,0.020833333954215,134.0,1.0,0.0840884298086166,0.0,0.0487841814756393,0.0,0.25,0.0,0.5,0.0,286.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.17526113986969,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.80735492706299,,0.0,,0.413860201835632,0.0,,,0.0,,0.0,,0.0,,,0.0698895081877708,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.484951496124268,0.0,0.0,18.592321395874,0.70710676908493,16.8783264160156,0.0,,0.0,569.2880859375,1.94196712970734,24.2062301635742,,0.0,654.679321289062,0.0,,25.8712196350098,,0.0,22.5624942779541,2.0,,891.355834960938,0.333333343267441,0.0,0.0,,,853.014221191406,,,1.0,21.0,,567.191162109375,,,,,0.71903783082962,,88.5100021362305,0.770713925361633,0.0,,,0.0,0.0,,10.8783149719238,0.854152739048004,0.0,,1.39756846427917,6.43042802810669,68.0,,,0.0,0.0,6.2197732925415,,0.517399609088898,4.62147760391235,0.5,,0.0,3.07431793212891,,3.19825744628906,0.0,5.11154460906982,,3.72613835334778,2.52186107635498,,7.12933444976807,0.0,,,5.50993871688843,1.48944389820099,3.55581760406494,0.650820195674896,,
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,0.0,0.0,0.0232657622545958,2.22688794136047,0.0,0.0,0.0,6.125,0.0058974833227694,1.57213497161865,0.0,0.0,0.0,0.0,0.0,3.11111116409302,-0.0105061186477542,1.05989062786102,0.0,0.0,0.0,1.79999995231628,-0.00612894864752889,0.712844133377075,305.019989013672,0.0,-0.000845108355861157,5.0,0.129056945443153,0.0883883461356163,60.0,0.0,0.0353553406894207,0.0,0.0395284704864025,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,1.0,0.0,0.0721687823534012,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.777084589004517,0.0,0.0,9.13445663452148,0.0,8.719651222229,0.0,0.0,0.0,348.385192871094,0.0,9.66446208953857,0.0,0.0,365.611114501953,0.0,0.0,7.99655437469482,0.0,0.0,3.83036923408508,0.0,0.0,411.458740234375,0.400000005960464,0.0,0.0,0.0,0.0,284.576232910156,0.0,1.0,0.0,7.0,0.0,92.2054672241211,0.0,0.0,0.0,0.0,0.208113878965378,0.0,32.5900001525879,0.238415777683258,0.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.208113878965378,0.0,0.0,0.20412415266037,3.9318516254425,34.0,0.0,0.0,0.0,0.0,2.91228413581848,0.0,0.0,2.30209517478943,6.08364343643188,0.0,0.0,0.492799282073975,0.0,1.59538793563843,0.0,3.04182171821594,0.0,0.594861328601837,1.10517168045044,0.0,4.92996120452881,0.0,0.0,0.0,0.492799282073975,0.348461717367172,3.13071346282959,0.144337564706802,0.0,1.0
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,2.55644202232361,0.0,0.0,0.0,9.0,-0.0120891109108925,1.55767750740051,0.0,0.0,0.0,0.0,0.0,8.0,-0.00252518872730434,0.924667656421661,0.0,0.0,0.0,8.0,-0.000196016044355929,0.528838753700256,657.010009765625,0.0,-6.19201682638959e-06,7.0,0.285557121038437,0.0,96.0,0.0,0.139419376850128,0.0,0.0,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.757947742938995,0.0,0.0,9.35998821258545,2.07099652290344,8.16618537902832,0.0,0.0,0.0,381.587432861328,0.0,7.16618537902832,0.0,0.0,354.840148925781,0.0,0.0,6.16618537902832,0.0,0.0,5.16618537902832,0.0,0.0,312.679534912109,0.5,0.0,0.0,0.0,0.0,263.27392578125,0.0,0.0,2.0,6.0,0.0,210.947860717773,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.94974756240845,0.0,0.0,0.0,0.0,4.41421365737915,30.0,0.0,0.0,0.0,0.0,2.76776695251465,0.0,0.0,1.70710682868958,9.33325862884521,0.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,0.0,0.0,0.603553414344788,0.0,6.52709770202637,0.0,0.0,0.0,0.0,0.338388353586197,4.11535501480103,0.176776692271233,0.0,0.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,,0.0,0.00145821506157517,1.65470051765442,0.0,,,5.14285707473755,-0.000488055811729282,0.940455734729767,0.0,,,0.0,,2.34375,-0.000225165713345632,0.534377872943878,,0.0,0.0,1.5,-1.5397899915115e-05,0.303561210632324,183.0,0.0,-4.88075784232933e-07,0.0,0.0641500279307365,0.0320750139653683,45.0,1.0,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.102062076330185,0.0,0.0,0.0,,0.0,,1.0,0.0,,3.80735492706299,,,,0.16666667163372,0.0,,,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.517741560935974,,0.0,7.0,1.85053586959839,7.0,0.0,,0.0,310.962677001953,1.0,8.0,,0.0,320.438293457031,0.0,,5.0,,0.0,1.0,5.0,,355.858245849609,0.25,0.0,0.0,,,213.793838500977,,,1.0,5.0,,36.9196434020996,,,,,0.19245009124279,,0.0,0.16666667163372,0.0,,,0.0,,,5.11288404464722,0.128300055861473,0.0,,0.288675129413605,3.3938467502594,30.0,,,0.0,0.0,2.74318218231201,,0.0,1.89384686946869,6.08364343643188,,0.0,0.40824830532074,,1.30671286582947,,3.04182171821594,,0.433012694120407,0.901047587394714,,4.38675117492676,0.0,,,0.40824830532074,0.20412415266037,2.41068363189697,0.0,,
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,,0.0,0.187865033745766,2.17886900901794,0.0,,,9.09090900421143,-0.0881277248263359,1.12064027786255,0.0,,,0.16666667163372,,4.13265323638916,0.00757989939302206,0.749407768249512,0.0,0.0,0.0,3.26530623435974,-0.037441223859787,0.407960265874863,290.029998779297,0.0,0.052487701177597,0.0,0.159824520349503,0.0277777779847383,103.0,0.0,0.0483729317784309,0.0,0.0248451996594667,0.0,0.0,0.0,1.0,0.0,162.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.142258897423744,1.19055080413818,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.249071195721626,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.892374098300934,,0.0,12.9089260101318,0.854574024677277,11.9965543746948,0.0,,0.0,494.740112304688,1.21644043922424,16.0482978820801,,0.0,532.821838378906,0.0,,12.3286466598511,,0.0,10.7159271240234,4.0,,650.298767089844,0.5,1.0,0.0,,,518.221374511719,,,1.0,11.0,,362.819366455078,,,,,0.247869700193405,,52.8199996948242,0.320910006761551,0.0,,,0.0,,,8.26758480072021,0.273969262838364,0.0,,0.901047587394714,5.18154048919678,50.0,,,0.0,0.0,4.76735210418701,,0.0,2.8497359752655,3.53277564048767,,0.0,0.986532926559448,,2.44046878814697,,5.77497339248657,,1.6048811674118,1.57812106609344,,6.15104198455811,0.0,,,1.69683313369751,0.959275722503662,3.21579432487488,0.308604001998901,,
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,0.0,0.152642473578453,2.13103771209717,0.0,0.0,0.0,5.0,-0.0496864542365074,1.04978132247925,0.0,0.0,0.0,0.0,0.0,2.25,-0.0685682073235512,0.0,0.0,0.0,0.0,4.0,0.0419334247708321,0.0,29.0300006866455,0.0,0.0,1.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.524890661239624,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.356188267469406,0.0,0.0,28.1382598876953,0.0,9.85521221160889,1.0,0.0,0.0,242.588073730469,0.0,17.5679664611816,0.0,0.0,218.266159057617,0.0,0.0,17.4255065917969,0.0,0.0,0.0,0.0,0.0,180.682388305664,0.333333343267441,0.0,0.0,0.0,0.0,68.0624389648438,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.595170080661774,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.68613719940186,0.0,0.0,0.0,0.0,0.0,2.51933932304382,0.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,,0.0,0.0671046748757362,2.26592874526978,0.0,,,8.10000038146973,-0.0422465465962887,1.42194879055023,0.0,,,0.0,,4.76033067703247,0.00629425328224897,0.865199267864227,0.0,0.0,0.0,3.11111116409302,0.00306864851154387,0.566729784011841,439.010009765625,0.0,-0.000493153347633779,2.0,0.216090485453606,0.0320750139653683,107.0,1.0,0.0985707640647888,0.0,0.0226804614067078,0.0,0.0,0.0,0.75,0.0,133.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.32192802429199,,0.0,,0.117851130664349,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.594268262386322,0.0,0.0,10.3599882125854,1.71464776992798,10.3323707580566,0.0,,0.0,493.571624755859,0.25,11.3323707580566,,0.0,513.463195800781,0.0,,9.33237075805664,,0.0,6.33237028121948,5.0,,573.573486328125,0.428571432828903,0.0,0.0,,,459.897857666016,,,3.0,9.0,,283.881530761719,,,,,0.19500832259655,,12.0299997329712,0.227559179067612,0.0,,,0.0,1.0,,7.23420429229736,0.219784736633301,0.0,,0.20412415266037,4.93185186386108,42.0,,,0.0,0.0,3.64626431465149,,0.0,2.69067072868347,8.73702907562256,,0.0,0.433012694120407,,1.96861410140991,,4.19535875320435,,0.61237245798111,1.51341998577118,,6.30096483230591,0.0,,,0.679412364959717,0.637136876583099,3.67845058441162,0.348461717367172,,
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,0.167645782232285,3.02658605575562,0.0,0.0,0.0,11.0,-0.0912995710968971,1.78445708751678,0.0,0.0,0.0,0.0,0.0,10.0,-0.00174603227060288,1.01031041145325,0.0,0.0,0.0,10.0,0.0073190163820982,0.492799282073975,914.010009765625,0.0,0.00170296500436962,8.0,0.297430664300919,0.0,150.0,0.0,0.174230858683586,0.0,0.0,0.0,0.0,0.0,1.0,0.0,220.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.127100676298141,0.0,0.100000001490116,11.7744693756104,3.94930672645569,10.6641836166382,0.0,0.0,0.0,447.205413818359,0.0,9.66418361663818,0.0,0.0,419.517944335938,0.0,0.0,8.66418361663818,0.0,0.0,7.66418409347534,0.0,0.0,378.207672119141,0.5,0.0,0.0,0.0,0.0,331.825592041016,0.0,0.0,4.0,8.0,0.0,285.322479248047,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.3639612197876,0.0,0.0,0.0,0.0,5.41421365737915,38.0,0.0,0.0,0.0,0.0,3.47487378120422,0.0,0.0,2.20710682868958,9.65811824798584,0.0,0.0,0.0,0.0,1.38388347625732,0.0,0.0,0.0,0.0,0.853553414344788,0.0,8.06510257720947,0.0,0.0,0.0,0.0,0.515165030956268,4.99156379699707,0.301776707172394,0.0,0.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,2.0,0.0,0.0,0.127094745635986,0.584890604019165,0.0,0.0,0.0,5.0,-0.0700253546237946,0.255833625793457,0.0,0.0,0.0,0.0,0.0,4.0,-0.0161777287721634,0.079056940972805,0.0,0.0,0.0,4.0,0.0411044731736183,0.0,80.0100021362305,0.0,-0.0184487644582987,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.71830290555954,0.0,0.0,5.77446889877319,1.65096366405487,4.33209180831909,0.0,0.0,0.0,114.092819213867,0.0,3.33209204673767,0.0,0.0,95.6312637329102,0.0,0.0,2.33209204673767,0.0,0.0,1.33209192752838,0.0,0.0,69.3951950073242,0.5,0.0,0.0,0.0,0.0,42.0392265319824,0.0,0.0,2.0,2.0,0.0,16.9166107177734,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,3.15432047843933,0.0,0.0,0.0,0.0,0.0,1.41978120803833,0.0,0.0,1.0
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,,2.0,0.27905410528183,3.08552765846252,0.0,,,11.484375,-0.258491635322571,2.14216327667236,0.0,,,0.0,,5.36507940292358,0.199997544288635,1.42868208885193,0.0,0.0,0.5,2.76543211936951,-0.0879223123192787,0.969816863536835,519.030029296875,0.0,0.00060497474623844,0.0,0.464180260896683,0.0518340393900871,194.0,2.0,0.250395506620407,0.0,0.0675251036882401,0.0,0.0,0.0,1.0,0.0,362.0,0.0,0.0,,0.0,0.0,0.0,0.151374712586403,,8.0,,0.251375645399094,3.14734530448914,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,4.90689039230347,,0.0,,0.255252510309219,0.0,,,0.0,,0.0,0.0,0.0,,,0.0410666055977345,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.699252307415009,0.0,0.0,16.9089260101318,1.07576775550842,17.3286457061768,0.0,0.0,0.0,846.215026855469,1.01626551151276,23.5455856323242,,0.0,968.264526367188,0.0,,23.1587371826172,,0.0,18.9928302764893,7.0,0.0,1294.69812011719,0.5,0.0,0.0,,,1243.97448730469,0.0,1.0,0.0,21.0,,913.325561523438,0.0,,0.0,0.0,0.570337891578674,0.0,41.8199996948242,0.765579283237457,0.0,,,0.0,0.0,1.0,10.6733617782593,0.857429087162018,0.0,,0.75809121131897,7.30886173248291,74.0,,,0.0,0.0,6.14849710464478,,0.136082768440247,5.12524175643921,8.73702907562256,,0.0,1.81439781188965,,4.04780149459839,0.0,11.1401453018188,,2.83498930931091,3.36411070823669,0.0,8.3441276550293,0.0,,,3.97108125686646,2.09264492988586,4.62404251098633,1.38631558418274,,1.0
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,3.57333540916443,0.0,0.0,0.0,12.0,-0.0234891343861818,2.13239216804504,0.0,0.0,0.0,0.0,0.0,9.09090900421143,-0.0351925380527973,1.33105230331421,0.0,0.0,0.0,11.1111106872559,-0.00172985868994147,0.816196084022522,957.010009765625,0.0,-0.000106062878330704,8.0,0.488749444484711,0.0,169.0,0.0,0.283098042011261,0.0,0.0,0.0,0.0,0.0,1.0,0.0,277.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.868217766284943,0.0,0.100000001490116,12.7744693756104,3.70501327514648,11.3320922851562,0.0,0.0,0.0,529.013122558594,0.666666686534882,11.6641836166382,0.0,0.0,509.270263671875,0.0,0.0,9.33209228515625,0.0,0.0,8.33209228515625,0.0,0.0,490.815856933594,0.5,0.0,0.0,0.0,0.0,418.455322265625,0.0,0.0,2.0,9.0,0.0,364.2529296875,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,9.23420429229736,0.0510310381650925,0.0,0.0,0.40824830532074,5.77005577087402,44.0,0.0,0.0,0.0,0.0,4.30384254455566,0.0,0.0,2.38502788543701,11.2405834197998,0.0,0.0,0.288675129413605,0.0,1.50969266891479,0.0,2.12520051002502,0.0,0.20412415266037,0.942513883113861,0.0,8.56510257720947,0.0,0.0,0.0,0.144337564706802,0.578069627285004,5.26478433609009,0.346256941556931,0.0,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,,0.0,0.0253398139029741,1.73200392723083,0.0,,,5.14285707473755,-0.00822960771620274,0.985086858272552,0.0,,,0.0,,2.34375,-0.0041178073734045,0.560145676136017,0.0,0.0,0.0,1.5,-0.000310150673612952,0.31843826174736,102.01000213623,0.0,-1.23409672596608e-05,0.0,0.0727392956614494,0.0320750139653683,45.0,0.0,0.0,0.0,0.0363696478307247,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.102062076330185,0.0,0.0,0.0,,0.0,,1.0,0.0,,3.80735492706299,,0.0,,0.188982233405113,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.436286270618439,0.0,0.0,14.7127532958984,0.0,8.95173740386963,0.0,,0.0,338.915740966797,0.0,11.9034748077393,,0.0,351.276214599609,0.0,,8.90347480773926,,0.0,2.95173740386963,5.0,,386.591156005859,0.25,0.0,0.0,,,229.686569213867,,,0.0,5.0,,38.188850402832,,,,,0.218217894434929,,0.0,0.188982233405113,0.0,,,0.0,0.0,,5.11288404464722,0.145478591322899,0.0,,0.288675129413605,3.3938467502594,30.0,,,0.0,0.0,2.74318218231201,,0.0,1.89384686946869,6.08364343643188,,0.0,0.40824830532074,,1.30671286582947,,3.04182171821594,,0.433012694120407,0.901047587394714,,4.5206446647644,0.0,,,0.40824830532074,0.20412415266037,2.4776303768158,0.0,,
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,1.0,0.0,0.0,0.0952058061957359,0.842640161514282,0.0,0.0,0.0,5.0,-0.0434895046055317,0.241202265024185,0.0,0.0,0.0,0.0,0.0,2.25,-0.0059764520265162,0.0,0.0,0.0,0.0,4.0,0.00186305318493396,0.0,80.0100021362305,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.624107718467712,0.0,0.333333343267441,5.77446889877319,1.41421353816986,4.33209180831909,1.0,0.0,0.0,122.242790222168,1.41421353816986,4.66418409347534,0.0,0.0,107.536979675293,0.0,0.0,2.33209204673767,0.0,1.0,0.0,0.0,0.0,93.059455871582,0.333333343267441,0.0,0.0,0.0,0.0,38.0336570739746,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0745356008410454,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.10191416740417,0.0,0.0,0.0,0.0,0.0,1.41289937496185,0.0,0.0,1.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,,0.0,0.0807017013430595,1.91285252571106,0.0,,,6.125,-0.0240483935922384,1.07860255241394,0.0,,,0.0,,2.51999998092651,-0.00453288946300745,0.56707900762558,0.0,0.0,0.0,1.79999995231628,-0.00238370569422841,0.40332418680191,113.019996643066,0.0,-0.0339868478477001,0.0,0.087839275598526,0.0277777779847383,58.0,0.0,0.0,0.0,0.043919637799263,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.263517826795578,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.593627095222473,0.0,0.0,16.4872226715088,0.0,10.2838296890259,0.0,,0.0,378.673126220703,0.0,14.5676584243774,,0.0,402.122009277344,0.0,,11.5676584243774,,0.0,4.28382921218872,4.0,,472.177490234375,0.400000005960464,0.0,0.0,,,311.397521972656,,,0.0,7.0,,80.1121444702148,,,,,0.304284185171127,,20.2299995422363,0.23998136818409,0.0,,,0.0,0.0,,5.98312759399414,0.273268550634384,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,,5.65685415267944,,0.760079681873322,1.30473780632019,,4.89050817489624,0.0,,,1.13807117938995,0.333333343267441,2.61192059516907,0.0,,
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,,0.0,0.473629713058472,3.18375539779663,0.0,,,12.0714282989502,-0.19696044921875,2.33770799636841,0.0,,,0.0,,5.77777767181396,-0.0542182065546513,1.4060081243515,0.0,0.0,0.447213590145111,2.99432897567749,-0.0359604172408581,0.896286487579346,443.040008544922,0.0,-0.0518374107778072,1.0,0.504793107509613,0.0240562614053488,150.0,1.0,0.218189314007759,0.0,0.0316699855029583,0.0,0.0,0.0,0.75,0.0,299.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.135508760809898,3.30192732810974,0.0,0.0,,0.0,,3.0,0.0,,4.80735492706299,,0.0,,0.27130451798439,0.0,,,0.0,,0.0,,0.0,,,0.0378436781466007,0.0,0.200000002980232,1.0,0.0,0.0,2.0,,0.0,,,0.75534051656723,0.0,0.142857149243355,59.5814971923828,2.05947661399841,21.3131351470947,0.0,,0.0,799.453247070312,2.26758503913879,25.645227432251,,0.0,881.54345703125,0.0,,35.8392944335938,,0.0,31.0723724365234,3.0,,1134.87219238281,0.428571432828903,0.0,0.0,,,1150.83911132812,,,1.0,20.0,,886.313903808594,,,,,0.704970896244049,,35.5299987792969,0.901198387145996,0.0,,,0.0,0.0,,10.5520420074463,0.975243747234344,0.0,,0.742575824260712,6.72307538986206,64.0,,,0.0,0.0,5.30504083633423,,0.164266422390938,4.6332836151123,2.24957680702209,,0.0,2.00668382644653,,3.23639321327209,0.0,8.44337368011475,,2.88538336753845,2.5088369846344,,9.62786388397217,0.0,,,3.79931259155273,1.57611691951752,5.15918636322021,0.767508387565613,,
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,,0.0,0.184647783637047,2.16038513183594,0.0,,,11.0769233703613,0.0116413980722427,1.44714856147766,0.0,,,2.25160002708435,,4.48148155212402,-0.0213262028992176,0.830850064754486,0.0,0.0,0.0,2.72108840942383,-0.0469178855419159,0.374910205602646,133.070007324219,0.0,-0.0614868551492691,0.0,0.143817186355591,0.0240562614053488,123.0,0.0,0.0323382578790188,0.0,0.0502585358917713,0.0,0.25,0.0,1.0,0.0,240.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.184195280075073,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,0.0,,0.29038667678833,0.0,,,0.0,,0.0,0.0,0.0,,,0.0629940778017044,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.814492881298065,0.0,0.0,17.592321395874,0.0,15.8783264160156,0.0,,0.0,470.634307861328,0.0,22.2062301635742,,0.0,521.519958496094,0.0,,22.5391273498535,,0.0,19.2301235198975,3.0,,655.822326660156,0.5,0.0,0.0,,,554.612243652344,,0.0,0.0,18.0,,247.103988647461,,,0.0,,0.582990348339081,,88.5100021362305,0.629416704177856,0.0,,,0.0,0.0,,7.56047773361206,0.51647961139679,0.0,,0.607487261295319,4.75321865081787,62.0,,,0.0,0.0,3.95757436752319,,0.19245009124279,3.25214004516602,1.65096366405487,,0.0,1.53953051567078,,2.55553245544434,0.0,5.85380077362061,,2.45907616615295,1.23876953125,,5.72950744628906,0.0,,,2.35705637931824,0.652908384799957,3.02432322502136,0.19245009124279,,
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0,,0.0,0.107515439391136,2.92770624160767,0.0,,,8.10000038146973,-0.0102050108835101,2.37327098846436,0.0,,,0.0,,2.93877553939819,-0.0552142076194286,1.08358347415924,0.0,0.0,0.0,1.55017304420471,-0.00278427987359464,0.542503595352173,106.040000915527,0.0,0.00187306851148605,0.0,0.246641606092453,0.020833333954215,76.0,0.0,0.0672100484371185,0.0,0.0828964710235596,0.0,0.0,0.0,0.666666686534882,0.0,109.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,6.0,,0.222222223877907,3.96540641784668,0.0,0.0,0.0,0.0,,4.0,0.0,,4.32192802429199,,1.0,,0.530470132827759,0.0,,,0.0,,0.0,0.0,0.0,,,0.220391139388084,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.607579112052917,0.0,0.0,33.4982490539551,0.0,16.0213966369629,0.0,0.0,0.0,703.504028320312,0.0,26.0427951812744,,0.0,785.960632324219,0.0,,43.9105758666992,,0.0,22.1764240264893,2.0,0.0,1028.55419921875,0.400000005960464,0.0,0.0,,,877.180786132812,0.0,0.0,0.0,14.0,,324.748901367188,,,0.0,,1.41554462909698,,26.0200004577637,1.46738290786743,0.0,,,0.0,0.0,,7.72361469268799,1.54501390457153,0.0,,0.856304705142975,4.6258978843689,48.0,,,0.0,0.0,4.25015163421631,,0.383276641368866,3.70183181762695,1.0,,0.0,2.34109139442444,,2.08798956871033,0.0,4.29827976226807,,2.75576376914978,1.34559619426727,0.0,7.1337308883667,0.0,,,3.51055836677551,0.636894524097443,3.6501989364624,0.16666667163372,,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,0.0,0.0,0.264785915613174,2.801194190979,0.0,0.0,0.0,7.11111116409302,-0.10978601872921,2.05553817749023,0.0,0.0,0.0,0.0,0.0,2.72222232818604,-0.0798972621560097,1.38192498683929,0.0,0.0,0.0,1.4693877696991,0.099812276661396,0.415963649749756,289.019989013672,0.0833333358168602,-0.0425219461321831,1.0,0.159020692110062,0.125,58.0,0.0,0.0586770139634609,0.0,0.100343681871891,0.0,0.0,0.0,1.0,0.0,84.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.185892507433891,0.0,3.0,0.0,0.20412415266037,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.431186228990555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.123199820518494,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.925846099853516,0.0,0.25,10.1344566345215,1.94416129589081,9.83064746856689,0.0,0.0,0.0,449.521942138672,2.14913988113403,13.1627397537231,0.0,0.0,493.300231933594,0.0,0.0,10.0517435073853,0.0,0.0,6.99627590179443,0.0,0.0,631.22216796875,0.5,1.0,0.0,0.0,0.0,403.286285400391,0.0,0.0,1.0,9.0,0.0,209.272094726562,0.0,0.0,0.0,0.0,0.953956961631775,0.0,22.0,1.18461942672729,0.0,0.0,0.0,2.0,0.0,0.0,6.85337114334106,0.668369889259338,0.0,0.0,0.705118358135223,4.21521425247192,42.0,0.0,0.0,0.0,0.0,3.81605911254883,0.0,0.232307806611061,2.78412985801697,2.38110160827637,0.0,0.0,1.49826681613922,0.0,2.16452169418335,0.0,2.94168281555176,0.0,2.17455840110779,0.79993736743927,0.0,5.97716236114502,0.0,0.0,0.0,1.60792303085327,0.340206921100616,3.51816773414612,0.136082768440247,0.0,0.0
-InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,,0.0,0.48147913813591,7.00996732711792,0.0,,,16.0555553436279,-0.354701012372971,4.91267251968384,0.0,,,0.0,,7.55555534362793,0.282626092433929,3.60228371620178,0.0,0.0,0.412740916013718,5.26748991012573,-0.184891670942307,1.58016502857208,919.070007324219,0.0,-0.0223478730767965,2.0,0.989426374435425,0.0277777779847383,274.0,0.0,0.637012660503387,0.0,0.0354266166687012,0.0,0.0,0.0,1.0,0.0,661.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.107038088142872,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,5.16992521286011,,0.0,,1.30242872238159,0.0,,,0.0,,0.111803397536278,0.0,0.0,,,0.0589993596076965,0.0,1.5,0.0,0.0,0.0,3.0,,0.0,,,0.144147276878357,0.0,0.355689316987991,39.0037956237793,3.89898109436035,38.0829467773438,0.0,,0.0,1098.20812988281,1.19526600837708,44.0612449645996,,0.0,1206.18225097656,0.0,,41.9852027893066,,0.0,38.1596183776855,4.0,,1557.90417480469,0.5,0.0,0.0,,,1492.72094726562,,0.0,4.0,24.0,,1276.9013671875,,,,,1.96782827377319,,105.870002746582,2.76574087142944,0.0,,,0.0,0.0,,13.5960121154785,2.23869299888611,0.0,,1.63090085983276,8.50414943695068,84.0,,,0.176776692271233,0.0,7.53960704803467,,0.16666667163372,5.32280158996582,4.34811925888062,,0.0,2.77902126312256,,4.29217720031738,0.0,5.46568870544434,,4.1072244644165,2.67718195915222,,12.7901029586792,0.0,,,4.10325860977173,1.81209897994995,8.95805168151855,1.07488453388214,,
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,0.0,0.0,0.134244427084923,2.36602544784546,0.0,0.0,0.0,7.11111116409302,-0.0848964154720306,1.54684817790985,0.0,0.0,0.0,0.0,0.0,2.72222232818604,-0.00606157071888447,0.699759542942047,0.0,0.0,0.0,1.70414197444916,0.0382755063474178,0.399919837713242,369.040008544922,0.0,-0.0118374163284898,0.0,0.125,0.020833333954215,67.0,0.0,0.020833333954215,0.0,0.0520833320915699,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.20412415266037,1.65096366405487,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.395833343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,1.31037068367004,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.566078841686249,1.0,0.333333343267441,10.4399518966675,0.0,10.1909141540527,2.0,0.0,0.0,452.586364746094,3.14734530448914,14.077075958252,0.0,0.0,490.183990478516,0.0,0.0,11.5509023666382,0.0,0.0,4.4985556602478,0.0,0.0,615.891174316406,0.400000005960464,0.0,0.0,0.0,0.0,470.142120361328,0.0,0.0,2.0,10.0,0.0,162.253005981445,0.0,0.0,0.0,0.0,0.734001040458679,0.0,59.939998626709,0.551335453987122,1.65096366405487,0.0,0.0,0.0,3.0,0.0,6.85337114334106,0.556917726993561,0.0,0.0,0.760079681873322,4.19837713241577,42.0,0.0,0.0,0.0,0.0,3.87279200553894,0.0,0.16666667163372,2.86036610603333,0.0,0.0,0.0,1.47827804088593,0.0,1.81676292419434,0.0,0.0,0.0,1.55802857875824,1.33160018920898,0.0,5.654700756073,0.0,0.0,0.0,2.07593297958374,0.504473328590393,3.06538414955139,0.0680413842201233,0.0,0.0
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,0.0,0.0,0.114943027496338,3.29037189483643,0.0,0.0,0.0,6.125,-0.0504700802266598,2.02608823776245,0.0,0.0,0.0,0.0,0.0,2.51999998092651,-0.00440049171447754,1.11613798141479,0.0,0.0,0.0,1.79999995231628,0.0117171900346875,0.918734669685364,233.029998779297,0.0,-0.0325699672102928,3.0,0.251476973295212,0.0510310381650925,58.0,0.0,0.0,0.0,0.125738486647606,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.16666667163372,0.333333343267441,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.655335068702698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.602550327777863,1.0,0.0,51.9780654907227,0.0,14.1512308120728,1.0,0.0,0.0,484.582885742188,0.0,22.1638946533203,0.0,0.0,512.491394042969,0.0,1.0,19.9094829559326,0.0,0.0,7.81886053085327,0.0,0.0,599.881958007812,0.400000005960464,1.0,0.0,0.0,0.0,396.723083496094,0.0,0.0,1.0,7.0,0.0,105.12735748291,0.0,0.0,0.0,0.0,0.809365212917328,0.0,35.8800010681152,0.658991515636444,0.0,0.0,0.0,0.0,1.0,0.0,5.98312759399414,0.815781891345978,0.0,0.0,0.577350258827209,3.78769373893738,36.0,0.0,0.0,0.0,0.0,3.3650438785553,0.0,0.0,2.30453038215637,1.65096366405487,0.0,0.0,0.816496610641479,0.0,1.4267463684082,0.0,4.24264049530029,0.0,0.760079681873322,1.30473780632019,0.0,6.16263151168823,0.0,0.0,0.0,1.13807117938995,0.333333343267441,3.65749669075012,0.0,0.0,0.0
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,0.0,0.0,0.0834003686904907,2.84492707252502,0.0,0.0,0.0,10.0,-0.0336307436227798,1.76166725158691,0.0,0.0,0.0,0.0,0.0,9.0,-0.00744553282856941,1.06891012191772,0.0,0.0,0.0,9.14285755157471,-0.000603174732532352,0.630833625793457,751.010009765625,0.0,-2.04328189283842e-05,8.0,0.357678383588791,0.0,122.0,0.0,0.190416812896729,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.850634634494781,0.0,0.0,10.7744693756104,2.12520051002502,9.33209228515625,0.0,0.0,0.0,416.454711914062,0.0,8.33209228515625,0.0,0.0,392.544250488281,0.0,0.0,7.33209180831909,0.0,0.0,6.33209180831909,0.0,0.0,352.529296875,0.444444447755814,0.0,0.0,0.0,0.0,303.955413818359,0.0,0.0,2.0,7.0,0.0,251.611511230469,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,11.2405834197998,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.728553414344788,0.0,7.1040678024292,0.0,0.0,0.0,0.0,0.426776707172394,4.52333450317383,0.239276692271233,0.0,1.0
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,0.0,0.0,0.217788726091385,2.77394127845764,0.0,0.0,0.0,9.0,-0.0859978199005127,1.33299338817596,0.0,0.0,0.0,0.0,0.0,3.92000007629395,-0.0219308920204639,0.676277458667755,0.0,0.0,0.0,4.5,-0.0502094328403473,0.257109791040421,457.019989013672,0.0,0.0894733890891075,1.0,0.0,0.0,63.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.666666686534882,0.0,96.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.638203024864197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.738153874874115,0.0,1.63976919651031,10.1344566345215,1.80720400810242,8.83064746856689,1.0,0.0,0.0,389.071472167969,3.61440801620483,10.8303689956665,0.0,0.0,388.790344238281,0.0,0.0,8.99655437469482,0.0,0.0,6.719651222229,0.0,0.0,438.173309326172,0.400000005960464,0.0,0.0,0.0,0.0,332.662445068359,0.0,0.0,3.0,8.0,0.0,223.703430175781,0.0,0.0,0.0,0.0,0.762503206729889,0.0,20.3099994659424,0.622258186340332,0.0,0.0,0.0,0.0,0.0,0.0,7.43915748596191,0.588755190372467,0.0,0.0,0.977283895015717,4.03658103942871,36.0,0.0,0.0,0.0,0.0,3.85084986686707,0.0,0.235702261328697,1.98126077651978,0.0,0.0,0.0,1.41222512722015,0.0,1.0157356262207,0.0,1.41421353816986,0.0,1.05219888687134,0.544331073760986,1.0,6.6399188041687,0.0,0.0,0.0,1.36082768440247,0.0,3.18905282020569,0.0,0.0,0.0
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,0.0,0.0,0.0899687558412552,3.51304459571838,0.0,0.0,0.0,9.09090900421143,-0.0506680272519588,2.90345525741577,0.0,0.0,0.0,0.0,0.0,4.79289960861206,-0.00511300191283226,2.18619155883789,0.0,0.0,0.0,2.5,0.00875420309603214,1.36481916904449,914.010009765625,0.0,0.001922179129906,7.0,0.532060146331787,0.102062076330185,101.0,0.0,0.311673641204834,0.0,0.0456435456871986,0.0,0.0,0.0,1.0,0.0,158.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0589255653321743,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.719676554203033,0.0,0.25,11.3599882125854,3.93623065948486,11.498556137085,1.0,0.0,0.0,638.489807128906,0.666666686534882,13.664740562439,0.0,0.0,685.042663574219,0.0,0.0,13.3323707580566,0.0,0.0,10.1661853790283,0.0,0.0,822.881591796875,0.5,0.0,0.0,0.0,0.0,754.815979003906,0.0,0.0,4.0,13.0,0.0,499.360107421875,0.0,0.0,0.0,0.0,0.80592143535614,0.0,3.24000000953674,1.25776946544647,0.0,0.0,0.0,0.0,0.0,0.0,8.10444831848145,1.19321978092194,0.0,0.0,0.333333343267441,5.380539894104,48.0,0.0,0.0,0.0,0.0,3.97466635704041,0.0,0.0833333358168602,3.36525130271912,8.56995296478271,0.0,0.0,1.04044008255005,0.0,2.5609130859375,0.0,4.02643537521362,0.0,1.62377345561981,1.58377695083618,1.0,7.97431135177612,0.0,0.0,0.0,1.54044008255005,0.686886727809906,5.12136459350586,0.402368932962418,0.0,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,,0.0,0.145050957798958,2.20618438720703,0.0,,,5.76000022888184,-0.0684775412082672,1.6015739440918,0.0,,,0.0,,2.31952667236328,-0.00928083527833223,1.12212014198303,0.0,0.0,0.0,0.996539771556854,0.00477154599502683,0.609799146652222,252.009994506836,0.0510310381650925,0.000461352872662246,2.0,0.268060028553009,0.0867033451795578,70.0,1.0,0.133440062403679,0.0,0.0820131227374077,0.0,0.0,0.0,0.333333343267441,0.0,79.0,0.117851130664349,0.0,,0.0,0.0,0.0,0.25,,5.0,,0.294627815485001,1.0,1.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.160987630486488,0.0,,,0.0,,0.0,,0.0,,,0.0240562614053488,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.657055377960205,,0.0,9.77446937561035,0.0,10.6641836166382,0.0,,0.0,446.05419921875,0.0,13.9962759017944,,0.0,506.601531982422,0.0,,9.66418361663818,,0.0,4.33209180831909,4.0,,660.2373046875,0.25,0.0,0.0,,,429.914581298828,,,1.0,9.0,,172.57861328125,,,,,0.383061289787292,,9.22999954223633,0.517322719097137,0.0,,,0.0,,,6.10444784164429,0.391456961631775,0.0,,0.333333343267441,4.46632671356201,46.0,,,0.0,0.0,3.73552012443542,,0.0833333358168602,3.21632647514343,6.86171770095825,,0.0,0.942809045314789,,2.68676519393921,,6.6689920425415,,1.5,1.77903914451599,,5.13186311721802,0.0,,,1.41421353816986,0.936856329441071,3.17370295524597,0.560395419597626,,
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,0.270854920148849,1.34004330635071,0.0,0.0,0.0,7.0,-0.165354937314987,0.509449362754822,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0505950078368187,0.245790809392929,0.0,0.0,0.5,6.0,-0.0157460998743773,0.143728733062744,214.020004272461,0.0,-0.00447178957983851,2.0,0.0,0.0,47.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,52.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.873686909675598,0.0,0.200000002980232,8.54893779754639,1.80720400810242,6.99627590179443,0.0,0.0,0.0,192.582672119141,1.0,7.77074480056763,0.0,0.0,174.898086547852,0.0,0.0,4.66418409347534,0.0,0.0,3.33209204673767,0.0,0.0,160.859359741211,0.400000005960464,1.0,0.0,0.0,0.0,110.370445251465,0.0,0.0,3.0,4.0,0.0,76.2125625610352,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,26.2999992370605,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,1.0,5.69867038726807,0.0416666679084301,0.0,0.0,0.40824830532074,3.27005553245544,24.0,0.0,0.0,0.0,0.0,2.53607535362244,0.0,0.0,1.13502776622772,1.0,0.0,0.0,0.288675129413605,0.0,0.61237245798111,0.0,0.816496610641479,0.0,0.20412415266037,0.40824830532074,0.0,4.73071002960205,0.0,0.0,0.0,0.20412415266037,0.0,2.40403032302856,0.0,0.0,0.0
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,0.0232434086501598,3.64900183677673,0.0,0.0,0.0,8.0,-0.0027900175191462,2.74539113044739,0.0,0.0,0.0,0.0,0.0,7.0,-0.013208587653935,1.91809749603271,0.0,0.0,0.0,7.19999980926514,0.00250104675069451,1.07540082931519,385.019989013672,0.0,0.00156295159831643,4.0,0.561797738075256,0.0,74.0,0.0,0.280898869037628,0.0,0.0,0.0,0.0,0.0,0.75,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.667613387107849,0.0,0.142857149243355,20.2555065155029,2.87443280220032,16.4673233032227,0.0,0.0,0.0,577.820068359375,0.0,12.6791410446167,0.0,0.0,536.88134765625,0.0,0.0,11.6791410446167,0.0,0.0,7.33957052230835,0.0,0.0,464.163787841797,0.428571432828903,0.0,0.0,0.0,0.0,367.315826416016,0.0,0.0,4.0,5.0,0.0,264.881225585938,0.0,0.0,0.0,0.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,0.0,0.0,3.91421365737915,26.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.45710682868958,2.40685200691223,2.0,0.0,0.0,0.0,0.853553414344788,0.0,0.0,0.0,0.0,0.478553384542465,0.0,6.94842290878296,0.0,0.0,0.0,0.0,0.25,5.03687238693237,0.125,0.0,0.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,,0.0,0.150273352861404,2.9688777923584,0.0,,,8.10000038146973,-0.0175785459578037,1.77611458301544,0.0,,,0.0,,2.93877553939819,-0.0557856149971485,1.35156226158142,0.0,0.0,0.0,1.75,-0.0263081453740597,0.493614852428436,79.0400009155273,0.0,0.000335392367560416,0.0,0.306730449199677,0.020833333954215,76.0,0.0,0.0211288556456566,0.0,0.0801852867007256,0.0,0.0,0.0,0.666666686534882,0.0,110.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,6.0,,0.222222223877907,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.32192802429199,,0.0,,0.572210788726807,0.0,,,0.0,,0.0,,0.0,,,0.0731925070285797,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.565333485603333,0.0,0.0,33.9127311706543,0.0,16.1873035430908,0.0,,0.0,646.325500488281,0.0,26.3746089935303,,0.0,719.2841796875,0.0,,31.2385787963867,,0.0,36.3255653381348,2.0,,932.21142578125,0.400000005960464,0.0,0.0,,,777.693481445312,,,0.0,13.0,,346.188537597656,,,,,0.854016959667206,,20.2299995422363,1.26715743541718,0.0,,,0.0,,,7.72361469268799,1.17672204971313,0.0,,0.952529728412628,4.60906076431274,48.0,,,0.0,0.0,4.39026069641113,,0.272165536880493,3.34344482421875,0.5,,0.0,2.00613451004028,,2.35571956634521,,5.11154460906982,,2.69851565361023,1.30466866493225,,7.00359439849854,0.0,,,3.27736973762512,0.69780433177948,3.57914757728577,0.111111111938953,,
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,0.0,0.0,0.0909432992339134,2.84164071083069,0.0,0.0,0.0,10.0,-0.0555074475705624,1.61950373649597,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.00213920301757753,1.28409349918365,0.0,0.0,0.0,5.53086423873901,0.00629388960078359,0.670820415019989,810.010009765625,0.0,0.00145873776637018,6.0,0.335410207509995,0.0,81.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,138.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.643732130527496,0.0,0.5,10.3599882125854,5.90777826309204,9.49855613708496,0.0,0.0,0.0,483.272918701172,0.0,9.49855613708496,0.0,0.0,473.592437744141,0.0,0.0,9.49855613708496,0.0,0.0,9.0,0.0,0.0,486.603271484375,0.5,0.0,0.0,0.0,0.0,458.154602050781,0.0,0.0,6.0,9.0,0.0,386.511627197266,0.0,0.0,0.0,0.0,0.335410207509995,0.0,3.24000000953674,0.572580993175507,0.0,0.0,0.0,0.0,0.0,0.0,7.81999111175537,0.474341660737991,0.0,0.0,0.20412415266037,4.84606504440308,36.0,0.0,0.0,0.0,0.0,3.23205089569092,0.0,0.0,2.09077024459839,6.37712240219116,0.0,0.0,0.433012694120407,0.0,1.65775752067566,0.0,0.0,0.0,0.739198923110962,0.866025388240814,1.0,7.68985414505005,0.0,0.0,0.0,0.61237245798111,0.433012694120407,4.57000350952148,0.0,0.0,0.0
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,0.0,0.0,0.551406621932983,3.79964756965637,0.0,0.0,0.0,10.5155553817749,-0.443573385477066,2.91327428817749,0.0,0.0,0.0,0.25,0.0,3.53875231742859,0.351125091314316,2.00912094116211,0.0,0.0,0.0,1.45454549789429,-0.271142333745956,1.24391913414001,659.059997558594,0.0527046285569668,0.0747760608792305,1.0,0.630554378032684,0.119293831288815,137.0,0.0,0.275488793849945,0.0,0.182334899902344,0.0,1.14471423625946,0.0,0.5,0.0,258.0,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,0.244373187422752,0.0,0.0,0.0,0.514167904853821,3.53277564048767,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.666077673435211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.190582320094109,0.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.604637205600739,0.0,0.646330416202545,16.9888896942139,0.877205312252045,17.4922218322754,2.0,0.0,0.0,858.004821777344,4.32634162902832,26.9033813476562,0.0,0.0,1029.61267089844,0.0,0.0,30.0937538146973,0.0,0.0,23.7882423400879,0.0,0.0,1528.39282226562,0.333333343267441,1.0,0.0,0.0,0.0,1443.24914550781,0.0,0.0,1.0,25.0,0.0,971.630737304688,0.0,0.0,0.0,0.0,1.49874663352966,0.0,96.9800033569336,2.02638673782349,0.0,0.0,0.0,0.0,1.0,0.0,10.4556655883789,2.4724862575531,1.19055080413818,0.0,1.25269651412964,6.53658103942871,76.0,0.0,0.0,0.0,0.0,6.23230600357056,0.0,0.599979102611542,5.87729787826538,0.0,0.0,0.0,3.70528268814087,0.0,4.4818434715271,0.0,1.51967132091522,0.0,5.93488693237305,3.12427425384521,3.0,8.51994514465332,0.0,0.0,0.0,8.62127017974854,1.97046720981598,4.51757192611694,1.05446004867554,0.0,0.0
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,0.116607010364532,4.24264049530029,0.0,0.0,0.0,9.375,-0.0932856053113937,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0349821038544178,0.0,0.0,0.0,0.0,,0.0,0.0,226.020004272461,0.0,0.0,0.0,0.0,0.0,-589934592.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,999.0009765625,0.0,5000000000.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,2.82842707633972,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,,0.0,3.0,14.0727415084839,0.0,4.66474103927612,0.0,1.0,0.0,198.248840332031,0.0,6.0,0.0,0.0,177.553100585938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,200.849411010742,0.999000012874603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,2.0,2.0,20.0,0.0,0.0,0.5,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.707106590271,0.0,0.0,0.0,0.0,0.0,2.82842707633972,0.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,,0.0,0.0972814038395882,2.72338151931763,0.0,,,8.10000038146973,-0.0751176849007607,1.34162664413452,0.0,,,0.0,,4.0,0.0271169319748878,0.948568224906921,0.0,0.0,0.0,3.11111116409302,0.000362943188520148,0.542694091796875,439.010009765625,0.0,-0.000910313159693033,1.0,0.20221346616745,0.0320750139653683,92.0,1.0,0.0905588567256927,0.0,0.0226804614067078,0.0,0.0,0.0,1.0,0.0,126.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.32192802429199,,0.0,,0.434078902006149,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.776752173900604,0.0,0.5,10.3599882125854,2.92173647880554,10.498556137085,0.0,,0.0,513.306396484375,0.666666686534882,12.1661853790283,,0.0,541.115295410156,0.0,,9.33237075805664,,0.0,7.33237028121948,5.0,,632.831604003906,0.5,0.0,0.0,,,483.605621337891,,0.0,1.0,9.0,,329.042205810547,,,,,0.346901267766953,,3.24000000953674,0.466692626476288,0.0,,,0.0,0.0,,7.39734125137329,0.405688256025314,0.0,,0.61237245798111,4.7876935005188,44.0,,,0.0,0.0,4.13358497619629,,0.0,2.5294828414917,7.73231601715088,,0.0,0.642228543758392,,2.08950853347778,0.0,3.96540641784668,,1.04188847541809,1.45456779003143,,6.54107189178467,0.0,,,1.09341299533844,0.595522046089172,3.47489190101624,0.319035589694977,,
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,0.0,0.0,0.220897287130356,2.43877148628235,0.0,0.0,0.0,6.125,-0.134950071573257,1.6204981803894,0.0,0.0,0.0,0.0,0.0,2.08264470100403,0.0118523733690381,0.984835684299469,0.0,0.0,0.0,1.25,0.00971398036926985,0.410494714975357,385.019989013672,0.039283711463213,0.00293508288450539,0.0,0.039283711463213,0.117851130664349,51.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.333333343267441,0.0,59.0,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.288675129413605,1.88988161087036,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.420600563287735,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.513573229312897,0.0,0.825481832027435,9.13445663452148,0.0,8.99655437469482,3.0,0.0,0.0,357.204193115234,4.73470640182495,13.0482978820801,0.0,0.0,387.064788818359,0.0,0.0,7.49827718734741,0.0,0.0,2.0,0.0,0.0,499.899963378906,0.25,0.0,0.0,0.0,0.0,278.097290039062,0.0,0.0,4.0,7.0,0.0,63.4937210083008,0.0,0.0,0.0,0.0,0.749707400798798,0.0,26.0300006866455,0.839221060276031,0.0,0.0,0.0,0.0,1.0,1.0,6.14626455307007,0.724764406681061,0.0,0.0,0.760079681873322,3.69837737083435,38.0,0.0,0.0,0.0,0.0,3.5311439037323,0.0,0.16666667163372,2.51971244812012,0.0,0.0,0.0,1.41023671627045,0.0,1.83019411563873,0.0,0.0,0.0,1.74368977546692,0.849515795707703,0.0,5.64029932022095,0.0,0.0,0.0,1.61931610107422,0.0962250456213951,3.11413884162903,0.0,0.0,0.0
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,0.0,0.0,0.160034164786339,3.21092367172241,0.0,0.0,0.0,10.5155553817749,-0.0904961451888084,2.20106244087219,0.0,0.0,0.0,0.0,0.0,5.77777767181396,-0.00247432687319815,1.38758409023285,0.0,0.0,0.0,3.59183669090271,0.0302389040589333,0.902263045310974,547.02001953125,0.0,-0.00404790136963129,2.0,0.423324823379517,0.0496903993189335,212.0,2.0,0.234345406293869,0.0,0.0351364202797413,0.0,0.0,0.0,0.800000011920929,0.0,343.0,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,4.0,0.0,0.144337564706802,0.333333343267441,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.852159857749939,0.0,0.0,14.7199764251709,0.0,15.664740562439,0.0,0.0,0.0,759.986145019531,0.0,18.6647415161133,0.0,0.0,831.358703613281,0.0,0.0,15.3323707580566,0.0,0.0,10.3323707580566,8.0,0.0,1002.1025390625,0.444444447755814,4.0,0.0,0.0,0.0,849.434631347656,0.0,0.0,0.0,15.0,0.0,584.435852050781,0.0,0.0,2.0,0.0,0.438832193613052,0.0,25.7800006866455,0.47606697678566,0.111111111938953,0.0,0.0,0.0,0.0,0.0,9.63998222351074,0.419062048196793,0.0,0.0,0.40824830532074,6.94948959350586,66.0,0.0,0.0,0.0,0.0,5.58542203903198,0.0,0.0,4.43265295028687,13.9110145568848,0.0,0.0,0.866025388240814,0.0,3.42303419113159,0.0,8.9230842590332,0.0,1.18728744983673,2.70790815353394,0.0,7.92744302749634,0.0,0.0,0.0,1.33742988109589,1.28445708751678,4.72793626785278,0.870790839195251,0.0,0.0
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,0.0,8.0,0.0,5.8678765296936,0.0,0.0,0.0,14.3520708084106,0.0,4.60851097106934,0.0,0.0,0.0,0.0,0.0,5.81717443466187,0.0,3.50982856750488,0.0,0.0,0.0,2.42346930503845,0.0,2.68677544593811,1138.0,0.0,0.0,0.0,1.63824319839478,0.118055552244186,424.0,8.0,1.10563778877258,0.0,0.20096743106842,0.0,0.0,0.0,0.833333313465118,0.0,971.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,14.0,0.0,0.671063303947449,10.8080863952637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.45943164825439,0.0,0.0,0.0,0.622008442878723,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.137891709804535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.806443095207214,0.0,0.0,22.0,0.0,26.0,0.0,0.0,0.0,1842.15393066406,0.0,38.0,0.0,0.0,2262.54956054688,0.0,0.0,41.0,0.0,0.0,34.0,14.0,0.0,3371.4052734375,0.454545468091965,0.0,0.0,0.0,0.0,3563.28051757812,0.0,0.0,0.0,41.0,0.0,2865.00317382812,0.0,0.0,0.0,0.0,1.53096485137939,0.0,0.0,2.2973108291626,0.0,0.0,0.0,0.0,0.0,0.0,14.5182971954346,3.02507972717285,0.0,0.0,1.21099770069122,10.8989791870117,128.0,0.0,0.0,0.0,0.0,9.89075660705566,0.0,0.383276641368866,9.21295356750488,21.8347644805908,0.0,0.0,3.57441663742065,0.0,8.31940746307373,0.0,33.9523429870605,0.0,6.39748668670654,7.57893037796021,0.0,12.0829038619995,0.0,0.0,0.0,10.0420055389404,5.48903322219849,7.63076829910278,4.40065336227417,0.0,0.0
-InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.0,0.0,0.0,0.195466756820679,8.1561861038208,0.0,0.0,0.0,16.84375,-0.114227257668972,6.53258657455444,0.0,0.0,0.0,0.5,0.0,5.81717443466187,0.0304748676717281,5.12650871276855,0.0,0.0,0.0,2.60631012916565,-0.0204918440431356,3.66865229606628,1654.02001953125,0.0,0.0163888428360224,0.0,2.60294628143311,0.111171692609787,354.0,4.0,1.75200963020325,0.0,0.353413641452789,1.0,0.0,0.0,1.0,0.0,943.0,0.0,0.0,0.0,0.0,0.0,0.0,0.167184934020042,0.0,8.0,0.0,0.492719799280167,4.77054214477539,0.0,4.79417181015015,1.0,0.0,0.0,3.0,0.0,0.0,5.45943164825439,0.0,0.0,0.0,1.96143758296967,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.643677830696106,0.0,0.0,2.0,0.12026546895504,0.0,4.0,0.0,0.0,0.0,0.0,0.901246845722198,0.0,1.06624269485474,23.5489387512207,7.41192483901978,24.6641845703125,1.0,0.0,0.0,1862.19128417969,6.50168895721436,39.4386520385742,0.0,0.0,2283.81396484375,2.30940103530884,0.0,46.9925537109375,0.0,0.0,41.9925537109375,3.0,0.0,3534.421875,0.5,1.0,0.5,0.0,0.0,3904.99560546875,0.0,0.0,4.0,45.0,0.0,3210.61547851562,0.0,0.0,0.0,0.0,4.37739562988281,0.0,37.2999992370605,6.95962905883789,0.0,0.0,0.0,5.0,0.0,0.0,16.1209564208984,9.18525123596191,0.0,0.0,2.56078720092773,10.2873649597168,124.0,0.0,0.0,0.235702261328697,0.0,10.3335494995117,0.0,1.25924348831177,8.98092079162598,9.12534141540527,0.0,0.249296993017197,6.67987442016602,0.0,7.22001552581787,0.0,16.7050762176514,0.0,10.3507375717163,5.74754571914673,0.0,14.2777471542358,6.39922857284546,0.0,0.0,14.9735403060913,4.27081966400146,8.65539932250977,3.32086515426636,0.0,1.0
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,0.165817841887474,2.05327582359314,0.0,0.0,0.0,5.14285707473755,-0.0994803160429001,1.34060156345367,0.0,0.0,0.0,0.0,0.0,2.34375,-0.0603664331138134,0.776637971401215,0.0,0.0,0.0,1.5,0.0962349399924278,0.493524074554443,319.019989013672,0.0,-0.0192971155047417,4.0,0.111803397536278,0.0559016987681389,45.0,0.0,0.0,0.0,0.0559016987681389,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.223606795072556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.517601191997528,0.0,0.0,7.71997594833374,1.63299322128296,7.83092641830444,0.0,0.0,0.0,310.783996582031,0.0,8.66474056243896,0.0,0.0,320.300476074219,0.0,0.0,5.35998821258545,0.0,0.0,1.16618525981903,0.0,0.0,356.254455566406,0.25,0.0,0.0,0.0,0.0,213.61393737793,0.0,0.0,4.0,5.0,0.0,35.7094421386719,0.0,0.0,0.0,0.0,0.31622776389122,0.0,15.2700004577637,0.269917279481888,0.0,0.0,0.0,0.0,1.0,0.0,5.11288404464722,0.223606795072556,0.333333343267441,0.0,0.288675129413605,3.3938467502594,30.0,0.0,0.0,0.0,0.0,2.74318218231201,0.0,0.0,1.89384686946869,3.30192732810974,0.0,0.0,0.40824830532074,0.0,1.30671286582947,0.0,0.0,0.0,0.433012694120407,0.901047587394714,1.0,4.7756404876709,0.0,0.0,0.0,0.40824830532074,0.20412415266037,2.78677582740784,0.0,0.0,0.0
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,0.0,0.0901474505662918,0.471249312162399,0.0,0.0,0.0,4.0,-0.0430506281554699,0.129099443554878,0.0,0.0,0.0,0.0,0.0,3.0,-0.00249569374136627,0.0,0.0,0.0,0.0,4.0,0.000472597486805171,0.0,69.0100021362305,0.0,0.0,1.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.665459096431732,0.0,0.0,4.77446889877319,1.41421353816986,3.33209204673767,0.0,0.0,0.0,90.9452667236328,0.0,2.33209204673767,0.0,0.0,71.9040832519531,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,43.9568214416504,0.333333343267441,1.0,0.0,0.0,0.0,17.3021774291992,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.43877744674683,0.0,0.0,0.0,0.0,0.0,1.13272440433502,0.0,0.0,1.0
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,1.0,0.0,0.0,0.1856579631567,1.32678127288818,0.0,0.0,0.0,6.125,-0.0695958957076073,0.779442012310028,0.0,0.0,0.0,0.0,0.0,3.11111116409302,-0.0700141191482544,0.428894191980362,0.0,0.0,0.0,1.79999995231628,0.0748677253723145,0.23654879629612,88.0199966430664,0.0,-0.0227507036179304,0.0,0.0468903034925461,0.0248451996594667,60.0,0.0,0.0111111113801599,0.0,0.0124225998297334,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,4.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.673729598522186,0.0,0.0,8.7199764251709,0.0,8.49855613708496,0.0,0.0,0.0,299.38720703125,0.0,9.66474056243896,0.0,0.0,314.470458984375,0.0,0.0,7.69235849380493,0.0,1.0,3.33237051963806,4.0,0.0,352.526489257812,0.400000005960464,1.0,0.0,0.0,0.0,245.693374633789,0.0,0.0,0.0,7.0,0.0,82.160530090332,0.0,0.0,1.0,0.0,0.103403113782406,0.0,36.6800003051758,0.097883053123951,0.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.0689354091882706,0.0,0.0,0.20412415266037,3.9318516254425,34.0,0.0,0.0,0.0,0.0,2.91228413581848,0.0,0.0,2.30209517478943,5.08567523956299,0.0,0.0,0.492799282073975,0.0,1.59538793563843,1.0,3.04182171821594,0.0,0.594861328601837,1.10517168045044,0.0,4.20382833480835,0.0,0.0,0.0,0.492799282073975,0.348461717367172,2.24408769607544,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,,0.0,0.137378633022308,1.5285347700119,0.0,,,6.125,-0.0562431924045086,0.935655236244202,0.0,,,0.0,,3.11111116409302,-0.0104927495121956,0.531606316566467,,0.0,0.0,1.79999995231628,-0.00188819470349699,0.301961034536362,140.009994506836,0.0,-6.42385784885846e-05,0.0,0.0632261782884598,0.0320750139653683,60.0,1.0,0.0151203069835901,0.0,0.0185185186564922,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.0,,,,0.0962250456213951,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.582726895809174,,0.0,8.77446937561035,0.0,8.33209228515625,0.0,,0.0,330.808288574219,0.0,9.33209228515625,,0.0,348.501861572266,0.0,,7.66418409347534,,0.0,3.66418385505676,5.0,,390.894561767578,0.400000005960464,1.0,0.0,,,269.435028076172,,,0.0,7.0,,87.0330123901367,,,,,0.150394827127457,,17.0699996948242,0.14158596098423,0.0,,,1.0,,,5.81999111175537,0.100263215601444,0.0,,0.20412415266037,3.9318516254425,34.0,,,0.0,0.0,2.91228413581848,,0.0,2.30209517478943,7.73231601715088,,0.0,0.492799282073975,,1.59538793563843,,3.96540641784668,,0.594861328601837,1.10517168045044,,4.37234973907471,0.0,,,0.492799282073975,0.348461717367172,2.43506097793579,0.144337564706802,,
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0,0.0,0.0,0.38096958398819,4.720055103302,0.0,0.0,0.0,12.0714282989502,-0.254723221063614,3.85517859458923,0.0,0.0,0.0,0.25,0.0,4.67999982833862,0.146929457783699,1.92071497440338,0.0,0.0,0.0,2.34319519996643,-0.106204174458981,1.31177186965942,779.049987792969,0.0,0.000318187871016562,1.0,0.671682357788086,0.0215165745466948,142.0,0.0,0.289488881826401,0.0,0.0946034938097,0.0,0.0,0.0,0.75,0.0,280.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0453609228134155,0.0,0.0,0.0,0.207632824778557,4.94145393371582,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.861542940139771,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.310364365577698,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.786262989044189,0.0,0.598408460617065,59.5270042419434,1.31037068367004,21.1477851867676,4.0,0.0,0.0,965.32421875,4.97323322296143,34.4887542724609,0.0,0.0,1099.42736816406,0.0,1.0,52.6884498596191,0.0,0.0,34.456485748291,0.0,0.0,1504.51257324219,0.428571432828903,1.0,0.0,0.0,0.0,1525.52685546875,0.0,0.0,3.0,23.0,0.0,1074.53637695312,0.0,0.0,0.0,0.0,2.21879625320435,0.0,52.5699996948242,2.41852307319641,0.0,0.0,0.0,0.0,1.0,0.0,10.8783149719238,3.20628142356873,0.5,0.0,1.20311808586121,6.48526954650879,68.0,0.0,0.0,0.0,0.0,5.87138605117798,0.0,0.468478739261627,5.03568744659424,0.0,0.0,0.0,3.13647961616516,0.0,3.69638276100159,0.0,1.76976454257965,0.0,4.97374963760376,2.23277378082275,1.0,10.2831439971924,0.0,0.0,0.0,6.69922828674316,1.25990116596222,5.80563545227051,0.475017875432968,0.0,1.0
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,0.0,0.0,0.121032923460007,2.2999861240387,0.0,0.0,0.0,7.0,-0.0235174670815468,0.695705771446228,0.0,0.0,0.0,0.0,0.0,3.06122446060181,-0.035226259380579,0.574914932250977,0.0,0.0,0.0,6.0,-0.00155618379358202,0.0,282.010009765625,0.0,-0.000216550310142338,1.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.55258584022522,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.713628590106964,0.0,0.944940805435181,7.77446889877319,1.5,6.33209180831909,1.0,0.0,0.0,255.653747558594,3.46410155296326,7.66418409347534,0.0,0.0,242.599151611328,0.0,0.0,4.33209180831909,0.0,0.0,4.66418409347534,0.0,0.0,249.25422668457,0.5,0.0,0.0,0.0,0.0,141.707565307617,0.0,0.0,3.0,4.0,0.0,106.046325683594,0.0,0.0,0.0,0.0,0.287457466125488,0.0,17.0699996948242,0.45412415266037,0.0,0.0,0.0,0.0,0.0,0.0,5.86180734634399,0.0833333358168602,0.0,0.0,0.816496610641479,3.12589764595032,26.0,0.0,0.0,0.0,0.0,3.02339601516724,0.0,0.0,0.942809045314789,0.0,0.0,0.0,0.471404522657394,0.0,0.942809045314789,0.0,2.0,0.0,0.942809045314789,0.0,0.0,5.19270515441895,0.0,0.0,0.0,0.235702261328697,0.0,2.62062644958496,0.0,0.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,0.153064250946045,2.08236360549927,0.0,0.0,0.0,7.11111116409302,-0.118061363697052,1.10747873783112,0.0,0.0,0.0,0.0,0.0,3.23966932296753,0.0808704718947411,0.618286311626434,0.0,0.0,0.0,2.0,-0.0583683587610722,0.345894366502762,289.019989013672,0.0,0.015057104639709,0.0,0.110402636229992,0.0248451996594667,69.0,0.0,0.0444444455206394,0.0,0.0111111113801599,0.0,0.0,0.0,0.666666686534882,0.0,88.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,3.0,0.0,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.281341820955276,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.827073156833649,0.0,0.5,9.7199764251709,2.03253102302551,9.83092594146729,0.0,0.0,0.0,420.442443847656,1.0,11.8585433959961,0.0,0.0,444.663421630859,0.0,0.0,9.83092594146729,0.0,0.0,5.16618537902832,4.0,0.0,527.634094238281,0.400000005960464,2.0,0.0,0.0,0.0,409.737457275391,0.0,0.0,0.0,9.0,0.0,202.169357299805,0.0,0.0,1.0,0.0,0.411236166954041,0.0,16.1299991607666,0.323338985443115,0.0,0.0,0.0,0.0,0.0,0.0,6.69023466110229,0.264457643032074,0.5,0.0,0.5,4.30453062057495,40.0,0.0,0.0,0.0,0.0,3.6421070098877,0.0,0.16666667163372,2.59263896942139,3.96540641784668,0.0,0.0,1.04044008255005,0.0,1.80083346366882,0.0,2.14913988113403,0.0,1.05473780632019,1.25044357776642,1.0,5.70382833480835,0.0,0.0,0.0,1.04044008255005,0.451184451580048,2.88851475715637,0.235702261328697,0.0,0.0
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,,0.0,0.166648954153061,3.85970330238342,0.0,,,12.4567470550537,-0.048370897769928,2.56380248069763,0.0,,,0.0,,5.55765581130981,-0.0148881059139967,1.58654379844666,0.0,0.0,0.0,3.02972650527954,-0.029113482683897,1.07518696784973,489.029998779297,0.0,0.0261670034378767,0.0,0.499836266040802,0.0555555559694767,232.0,2.0,0.233091965317726,0.0,0.0753123238682747,0.0,0.0,0.0,0.800000011920929,0.0,441.0,0.0,0.0,,0.0,0.0,0.0,0.16666667163372,,11.0,,0.262891709804535,4.32963848114014,0.0,0.0,,0.0,,4.0,0.0,,5.0,,1.0,,0.478848725557327,0.0,,,0.0,,0.0,0.0,0.0,,,0.0557979978621006,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.857838213443756,0.0,0.0,24.8472099304199,0.0,19.4500141143799,0.0,0.0,0.0,1021.55822753906,0.0,27.9000301361084,,0.0,1163.11999511719,0.0,,28.7303981781006,,0.0,22.1659412384033,8.0,0.0,1537.06799316406,0.444444447755814,0.0,0.0,,,1458.01171875,0.0,0.0,0.0,23.0,,1092.20971679688,,,0.0,,0.832473039627075,,43.0900001525879,0.920912444591522,0.0,,,0.0,0.0,,11.5436058044434,1.03374695777893,0.0,,1.0195769071579,7.68154048919678,80.0,,,0.0,0.0,6.80466413497925,,0.271017521619797,5.65725517272949,8.5731258392334,,0.0,2.43880081176758,,4.28728103637695,0.0,14.7861557006836,,3.51687669754028,3.27055549621582,0.0,9.23829460144043,0.0,,,4.66897916793823,1.88617920875549,5.20846366882324,1.00756800174713,,
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,,0.0,0.123175352811813,1.92221164703369,0.0,,,7.11111116409302,-0.0308603160083294,1.18031537532806,0.0,,,0.0,,3.23966932296753,-0.0294300224632025,0.67286092042923,0.0,0.0,0.0,2.0,-0.00125173502601683,0.383514404296875,217.009994506836,0.0,-4.48961945949122e-05,0.0,0.110311031341553,0.0320750139653683,69.0,1.0,0.0451695844531059,0.0,0.0160375069826841,0.0,0.0,0.0,0.666666686534882,0.0,88.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.0589255653321743,1.0,0.0,0.0,,0.0,,1.0,0.0,,4.16992521286011,,0.0,,0.185395404696465,0.0,,,0.0,,0.0,,0.0,,,0.0340206921100616,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.812420666217804,0.0,0.0,9.77446937561035,1.34123075008392,9.33209228515625,0.0,,0.0,408.408355712891,1.41421353816986,11.6641836166382,,0.0,435.373321533203,0.0,,9.66418361663818,,0.0,5.66418409347534,5.0,,515.23486328125,0.400000005960464,0.0,0.0,,,393.022552490234,,,1.0,9.0,,181.392028808594,,,,,0.331430196762085,,17.0699996948242,0.286883473396301,0.0,,,0.0,0.0,,6.69023466110229,0.220953464508057,0.0,,0.5,4.30453062057495,40.0,,,0.0,0.0,3.6421070098877,,0.16666667163372,2.59263896942139,6.08364343643188,,0.0,1.04044008255005,,1.80083346366882,,4.74510288238525,,1.05473780632019,1.25044357776642,,5.29499959945679,0.0,,,1.04044008255005,0.451184451580048,2.86480784416199,0.235702261328697,,
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.0265686046332121,3.54422402381897,0.0,0.0,0.0,9.0,-0.0147832706570625,2.43915748596191,0.0,0.0,0.0,0.0,0.0,8.0,0.000150809966726229,1.78458404541016,0.0,0.0,0.0,8.0,0.00109141739085317,1.04538512229919,604.010009765625,0.0,0.000230974459555,6.0,0.586105823516846,0.0,96.0,0.0,0.306186228990555,0.0,0.0,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.56653767824173,0.0,0.125,15.1277532577515,3.65134453773499,11.3395700454712,0.0,0.0,0.0,510.113861083984,0.0,10.3395700454712,0.0,0.0,476.981567382812,0.0,0.0,9.33957004547119,0.0,0.0,8.33957004547119,0.0,0.0,423.531402587891,0.5,0.0,0.0,0.0,0.0,355.480072021484,0.0,0.0,4.0,6.0,0.0,276.741485595703,0.0,0.0,0.0,0.0,0.0,0.0,25.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.94974756240845,0.0,0.0,0.0,0.0,4.41421365737915,30.0,0.0,0.0,0.0,0.0,2.76776695251465,0.0,0.0,1.70710682868958,6.12046384811401,1.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,0.0,0.0,0.603553414344788,0.0,7.46738576889038,0.0,0.0,0.0,0.0,0.338388353586197,5.14626455307007,0.176776692271233,0.0,0.0
-InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0,0.0,0.0,0.0751043036580086,5.12625312805176,0.0,0.0,0.0,7.63888883590698,-0.0243192762136459,4.74795722961426,0.0,0.0,0.0,0.0,0.0,1.83673465251923,-0.0110853081569076,3.16151285171509,0.0,0.0,0.0,0.665972948074341,-0.00206686905585229,1.95201563835144,790.010009765625,0.131094351410866,-8.06973621365614e-05,3.0,1.04383718967438,0.654591977596283,73.0,0.0,0.325674682855606,0.0,1.37731492519379,1.0,0.0,0.0,1.0,0.0,123.0,0.131094351410866,0.0,0.0,2.0,0.0,2.0,0.687165200710297,0.0,0.0,0.0,1.57670629024506,0.5,4.0,2.82842707633972,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.69027543067932,0.0,0.0,0.0,0.0,0.0,0.246399641036987,0.0,0.0,0.0,0.0,1.34296154975891,0.0,0.0,0.0,0.568677842617035,0.0,3.0,0.0,0.0,0.0,0.0,0.715585172176361,0.0,1.14471423625946,11.7744693756104,3.13824582099915,12.3320922851562,2.0,0.0,0.0,778.283996582031,2.44948983192444,21.6641845703125,0.0,0.0,963.324462890625,4.24264049530029,0.0,20.3283672332764,0.0,0.0,3.99627590179443,0.0,0.0,1571.09948730469,0.5,0.0,1.0,0.0,0.0,1103.90551757812,0.0,0.0,3.0,19.0,0.0,123.357772827148,0.0,0.0,0.0,0.0,4.79972982406616,0.0,20.2299995422363,6.45046854019165,0.0,0.0,0.0,0.0,0.0,0.0,8.27602100372314,6.92865657806396,0.0,0.0,1.80311250686646,4.98299884796143,66.0,0.0,0.0,0.246399641036987,0.0,5.51150321960449,0.0,1.51906180381775,5.23045110702515,1.65096366405487,0.0,0.608571767807007,5.36296319961548,0.0,3.60421967506409,0.0,3.96540641784668,0.0,7.61985778808594,2.29124045372009,0.0,7.7232346534729,3.36738610267639,0.0,0.0,8.86732292175293,1.21065533161163,4.66384744644165,0.436886727809906,0.0,1.0
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,0.130912274122238,1.90204179286957,0.0,0.0,0.0,7.0,-0.045258566737175,0.976324737071991,0.0,0.0,0.0,0.0,0.0,4.16666650772095,-0.0154181504622102,0.52338320016861,0.0,0.0,0.0,3.83999991416931,-0.00464252661913633,0.0680413842201233,282.010009765625,0.0,-0.000132932371343486,2.0,0.0,0.0,45.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.666666686534882,0.0,50.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.750824987888336,0.0,0.25,7.77446889877319,2.80396580696106,6.33209180831909,1.0,0.0,0.0,251.056671142578,1.15470051765442,6.33209180831909,0.0,0.0,236.508590698242,0.0,0.0,5.66418409347534,0.0,0.0,3.33209204673767,0.0,0.0,223.773666381836,0.400000005960464,1.0,0.0,0.0,0.0,158.150299072266,0.0,0.0,2.0,5.0,0.0,81.7848892211914,0.0,0.0,0.0,0.0,0.262891709804535,0.0,17.0699996948242,0.234708055853844,0.0,0.0,0.0,1.0,0.0,0.0,5.69867038726807,0.0680413842201233,0.0,0.0,0.288675129413605,3.30806040763855,24.0,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,1.47839784622192,1.65096366405487,0.0,0.0,0.492799282073975,0.0,0.696923434734344,0.0,2.38110160827637,0.0,0.40824830532074,0.20412415266037,0.0,4.97716236114502,0.0,0.0,0.0,0.20412415266037,0.0,2.76174092292786,0.0,0.0,0.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.167645782232285,2.31947922706604,0.0,0.0,0.0,9.0,-0.0912995636463165,1.28445708751678,0.0,0.0,0.0,0.0,0.0,8.0,-0.00174596952274442,0.594861328601837,0.0,0.0,0.0,8.0,0.00731924269348383,0.348461717367172,604.010009765625,0.0,0.00170192983932793,6.0,0.195368602871895,0.0,96.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.678884387016296,0.0,0.125,9.77446937561035,3.65134453773499,8.66418361663818,0.0,0.0,0.0,334.455200195312,0.0,7.66418409347534,0.0,0.0,307.666778564453,0.0,0.0,6.66418409347534,0.0,0.0,5.66418409347534,0.0,0.0,268.514038085938,0.5,0.0,0.0,0.0,0.0,225.821853637695,0.0,0.0,4.0,6.0,0.0,184.786926269531,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.94974756240845,0.0,0.0,0.0,0.0,4.41421365737915,30.0,0.0,0.0,0.0,0.0,2.76776695251465,0.0,0.0,1.70710682868958,6.12046384811401,0.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,0.0,0.0,0.603553414344788,0.0,6.65088891983032,0.0,0.0,0.0,0.0,0.338388353586197,3.99156379699707,0.176776692271233,0.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,,0.0,0.252073884010315,2.04889035224915,0.0,,,9.09090900421143,-0.132884666323662,1.3620947599411,0.0,,,0.0,,4.13265323638916,0.0142612354829907,0.840273797512054,,0.0,0.25,2.21453285217285,-0.0860000774264336,0.467504769563675,290.029998779297,0.0,0.130962729454041,0.0,0.141878455877304,0.0277777779847383,89.0,1.0,0.0546620637178421,0.0,0.0252291187644005,0.0,0.0,0.0,0.666666686534882,0.0,150.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.107038088142872,2.38110160827637,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,,,0.186996042728424,0.0,,,0.0,,0.0,,0.0,,,0.0331477746367455,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.621698379516602,,0.0,12.9089260101318,1.01626551151276,12.1624612808228,0.0,,0.0,519.834899902344,1.04004192352295,15.7159271240234,,0.0,571.609252929688,0.0,,15.9928302764893,,0.0,13.6565818786621,4.0,,720.221313476562,0.400000005960464,1.0,0.0,,,652.752014160156,,,0.0,14.0,,406.627838134766,,,,,0.397810816764832,,53.310001373291,0.473013758659363,0.0,,,0.0,,,8.26758480072021,0.410413563251495,0.0,,0.636082768440247,5.25321865081787,50.0,,,0.0,0.0,4.36065673828125,,0.20412415266037,3.34855341911316,3.96540641784668,,0.0,1.48758697509766,,2.62088251113892,,5.55315780639648,,2.22699189186096,1.79927670955658,,6.16486310958862,0.0,,,2.58764219284058,0.702221035957336,3.16332960128784,0.34432190656662,,
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,,0.0,0.172242477536201,3.14227938652039,0.0,,,11.0769233703613,-0.0761149302124977,2.11844277381897,0.0,,,0.0,,5.671875,-0.0692334845662117,1.41516482830048,0.0,0.0,0.0,3.32409977912903,0.0893884524703026,0.807111203670502,744.02001953125,0.0,-0.0270109307020903,3.0,0.368726044893265,0.0277777779847383,140.0,1.0,0.149900645017624,0.0,0.0402003787457943,0.0,0.0,0.0,0.75,0.0,254.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.70043992996216,,0.0,,0.353005677461624,0.0,,,0.0,,0.0,,0.0,,,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.632675766944885,0.0,0.16666667163372,14.1344566345215,3.99947214126587,13.8306474685669,0.0,,0.0,735.133911132812,1.54438960552216,16.9968338012695,,0.0,802.529052734375,0.0,,16.885835647583,,0.0,14.9965543746948,4.0,,998.58935546875,0.428571432828903,0.0,0.0,,,945.961547851562,,,5.0,16.0,,718.9970703125,,,,,0.68522834777832,,23.4699993133545,0.902071118354797,0.0,,,0.0,0.0,,9.68179798126221,0.88101726770401,0.0,,0.622008442878723,6.27438688278198,58.0,,,0.0,0.0,4.98886060714722,,0.0833333358168602,3.8274667263031,7.53310680389404,,0.0,1.34078931808472,,3.05313229560852,,6.63657808303833,,2.08528590202332,2.17226195335388,,8.3251485824585,0.0,,,2.52520251274109,1.09743714332581,4.70076417922974,0.571653723716736,,
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.0,0.121291056275368,3.62941145896912,0.0,0.0,0.0,5.0,-0.0756512582302094,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0150057300925255,0.0,0.0,0.0,0.0,,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,2.65750288963318,0.0,0.0,0.0,0.0,0.0,0.728931486606598,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.704419255256653,0.0,0.0,28.1382598876953,0.0,9.85521221160889,0.0,0.0,0.0,270.68994140625,0.0,34.9934730529785,0.0,0.0,258.240936279297,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,263.726318359375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,2.0,2.0,20.0,0.0,0.0,0.5,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.90168046951294,0.0,0.0,0.0,0.0,0.0,2.20084023475647,0.0,0.0,0.0
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,,0.0,0.172237411141396,2.90901565551758,0.0,,,10.5155553817749,-0.0663317292928696,1.81562829017639,0.0,,,0.0,,5.18559551239014,-0.0176437012851238,1.13879895210266,0.0,0.0,0.200000002980232,3.27272725105286,-0.00477019511163235,0.747662782669067,443.019989013672,0.0,-0.0502482168376446,0.0,0.261257171630859,0.0598527938127518,206.0,0.0,0.139742210507393,0.0,0.0368574000895023,0.0,0.0,0.0,0.800000011920929,0.0,329.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,12.0,,0.214427679777145,0.965489387512207,0.0,0.0,0.0,0.0,,3.0,0.0,,4.80735492706299,,0.0,,0.210618361830711,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.736576318740845,0.0,0.0,15.5489377975464,0.0,15.9962759017944,0.0,0.0,0.0,716.460205078125,0.0,20.9925518035889,,0.0,793.655700683594,0.0,,17.9925518035889,,0.0,11.9962759017944,9.0,0.0,992.119689941406,0.444444447755814,0.0,0.0,,,841.705444335938,0.0,0.0,0.0,16.0,,588.1796875,,,0.0,,0.311242520809174,,29.4599990844727,0.355018734931946,0.0,,,0.0,0.0,1.0,9.80311870574951,0.372311323881149,0.0,,0.696923434734344,6.84333658218384,68.0,,,0.0,0.0,5.86563587188721,,0.0,4.52684020996094,11.3306121826172,,0.0,1.22130084037781,,3.45906400680542,0.0,10.1704950332642,,1.62162148952484,2.92398381233215,0.0,7.55161428451538,0.0,,,2.17115259170532,1.44286894798279,4.36390590667725,0.949323654174805,,1.0
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0,0.0,0.119860500097275,2.09933519363403,0.0,0.0,0.0,5.14285707473755,-0.0240863692015409,1.4112309217453,0.0,0.0,0.0,0.0,0.0,2.34375,-0.0319590643048286,0.946114242076874,0.0,0.0,0.0,1.5,-0.00359773938544095,0.632392168045044,247.009994506836,0.0,-0.000287080794805661,5.0,0.0721687823534012,0.0883883461356163,45.0,0.0,0.0,0.0,0.0360843911767006,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,1.0,0.0,0.102062076330185,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.316327929496765,0.0,0.0,7.77446889877319,0.0,7.33209180831909,0.0,0.0,0.0,282.326141357422,0.0,8.66418361663818,0.0,0.0,292.196197509766,0.0,0.0,5.66418409347534,0.0,0.0,1.33209192752838,0.0,0.0,321.069000244141,0.25,0.0,0.0,0.0,0.0,188.0625,0.0,0.0,0.0,5.0,0.0,27.6939754486084,0.0,0.0,0.0,0.0,0.144337564706802,0.0,17.0699996948242,0.153093114495277,0.0,0.0,0.0,0.0,0.0,0.0,5.11288404464722,0.144337564706802,0.0,0.0,0.288675129413605,3.3938467502594,30.0,0.0,0.0,0.0,0.0,2.74318218231201,0.0,0.0,1.89384686946869,6.08364343643188,0.0,0.0,0.40824830532074,0.0,1.30671286582947,0.0,3.04182171821594,0.0,0.433012694120407,0.901047587394714,0.0,4.44378232955933,0.0,0.0,0.0,0.40824830532074,0.20412415266037,2.91123104095459,0.0,0.0,0.0
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,0.0,0.0,0.0292395427823067,2.54264068603516,0.0,0.0,0.0,7.0,-0.011964843608439,1.54791843891144,0.0,0.0,0.0,0.0,0.0,6.0,-0.0024591232649982,0.917766928672791,0.0,0.0,0.0,6.0,-0.000189749858691357,0.523959219455719,319.010009765625,0.0,-5.97926509726676e-06,5.0,0.347182542085648,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.860295474529266,0.0,0.0,50.2580909729004,1.91925978660583,11.6526756286621,0.0,0.0,0.0,341.545989990234,0.0,10.6526756286621,0.0,0.0,305.217071533203,0.0,1.0,9.65267562866211,0.0,0.0,8.65267562866211,0.0,0.0,250.211395263672,0.5,0.0,0.0,0.0,0.0,193.884399414062,0.0,0.0,2.0,4.0,0.0,137.563430786133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,0.0,3.41421365737915,22.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,0.0,1.20710682868958,5.67623996734619,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.0,0.353553384542465,0.0,6.49949502944946,0.0,0.0,0.0,0.0,0.176776692271233,4.09583711624146,0.0,0.0,0.0
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,0.0,0.0,0.121041633188725,2.63453698158264,0.0,0.0,0.0,8.0,-0.0234892535954714,1.0737498998642,0.0,0.0,0.0,0.0,0.0,3.9375,-0.0351933613419533,0.491938263177872,0.0,0.0,0.0,7.19999980926514,-0.00173097860533744,0.406526267528534,385.010009765625,0.0,-0.000100790450233035,2.0,0.0,0.0,56.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.666666686534882,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.55258584022522,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.613591313362122,0.0,0.814325273036957,8.77446937561035,2.44948983192444,7.33209180831909,1.0,0.0,0.0,313.605926513672,3.0,8.66418361663818,0.0,0.0,300.544494628906,0.0,0.0,5.33209180831909,0.0,0.0,4.33209180831909,0.0,0.0,307.407562255859,0.400000005960464,0.0,0.0,0.0,0.0,199.481750488281,0.0,0.0,3.0,5.0,0.0,143.55419921875,0.0,0.0,0.0,0.0,0.39073720574379,0.0,17.0699996948242,0.203263133764267,0.0,0.0,0.0,0.0,0.0,0.0,6.56891393661499,0.321114271879196,0.0,0.0,0.816496610641479,3.62589764595032,30.0,0.0,0.0,0.0,0.0,3.3650438785553,0.0,0.0,1.32136726379395,1.0,0.0,0.0,0.577350258827209,0.0,0.666666686534882,0.0,2.82842707633972,0.0,0.333333343267441,0.666666686534882,0.0,5.8998122215271,0.0,0.0,0.0,0.666666686534882,0.0,3.12062644958496,0.0,0.0,0.0
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,0.212510138750076,2.8324511051178,0.0,0.0,0.0,11.0,-0.0764127895236015,1.89760756492615,0.0,0.0,0.0,0.0,0.0,6.69421482086182,-0.0299161802977324,1.09144377708435,0.0,0.0,0.0,6.40000009536743,-0.00386526179499924,0.446741998195648,731.02001953125,0.0,-0.0464363880455494,5.0,0.269250333309174,0.0,111.0,0.0,0.157446950674057,0.0,0.0,0.0,0.0,0.0,0.75,0.0,188.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.302451461553574,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.888202786445618,0.0,0.516459047794342,12.1344566345215,4.78212213516235,10.8306474685669,0.0,0.0,0.0,496.725036621094,0.908560276031494,12.1627397537231,0.0,0.0,492.121978759766,0.0,0.0,10.4982776641846,0.0,0.0,8.49827766418457,0.0,0.0,521.638488769531,0.428571432828903,0.0,0.0,0.0,0.0,461.131866455078,0.0,0.0,6.0,10.0,0.0,348.683898925781,0.0,0.0,0.0,0.0,0.530093252658844,0.0,20.3099994659424,0.532946407794952,0.0,0.0,0.0,0.0,0.0,0.0,8.69023418426514,0.229917213320732,0.0,0.0,0.61237245798111,5.20190715789795,42.0,0.0,0.0,0.0,0.0,4.00727272033691,0.0,0.0,2.5485475063324,4.61053943634033,0.0,0.0,0.841260969638824,0.0,1.51169800758362,0.0,1.83548891544342,0.0,0.798985481262207,0.6910440325737,1.0,7.89099597930908,0.0,0.0,0.0,0.380900830030441,0.5,4.42057418823242,0.333333343267441,0.0,0.0
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,,0.0,0.0165861845016479,4.25934839248657,0.0,,,13.0666666030884,-0.00550848431885242,2.79872441291809,0.0,,,0.0,,8.18685150146484,-0.00387956574559212,1.79375827312469,0.0,0.0,0.0,6.22222232818604,-0.00030823505949229,1.21899211406708,1234.01000976562,0.0,0.00419229781255126,7.0,0.687793076038361,0.0277777779847383,273.0,1.0,0.401162683963776,0.0,0.0356793627142906,0.0,0.0,0.0,1.0,0.0,482.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.333333343267441,7.0,0.0,,0.0,,2.0,0.0,,4.90689039230347,,1.0,,0.214076176285744,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.810990929603577,0.0,0.0,15.3599882125854,2.23610019683838,15.1661853790283,0.0,,0.0,820.332092285156,0.213200718164444,17.3323707580566,,0.0,855.466979980469,0.0,,15.3323707580566,,0.0,11.1661853790283,4.0,,967.180419921875,0.5,0.0,0.0,,,848.259399414062,,0.0,1.0,15.0,,624.612548828125,,,0.0,,0.33052721619606,,26.0200004577637,0.35010626912117,0.0,,,0.0,0.0,,10.9328746795654,0.379105448722839,0.0,,0.492799282073975,7.3256983757019,64.0,,,0.0,0.0,5.68233966827393,,0.0,4.10135412216187,16.5537014007568,,0.0,0.841260969638824,,2.83113312721252,0.0,7.18781900405884,,0.95495480298996,2.24182486534119,,9.83649921417236,0.0,,,1.23672640323639,1.26111900806427,6.17070245742798,0.711394667625427,,
-InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,0.0,0.0,0.0,1.19096875190735,18.5049114227295,0.0,0.0,0.0,36.8181800842285,-0.702683985233307,16.4340496063232,0.0,0.0,0.0,4.5256321755005e-05,0.0,13.0046300888062,0.162173941731453,15.0164365768433,0.0,0.0,3.01188180173995e-07,5.05245685577393,-0.262272655963898,13.2016305923462,9574.1298828125,0.193649172782898,0.40189066529274,12.0,10.6157455444336,0.81816577911377,-1143986304.0,2.0,8.48550796508789,0.0,1.69609868526459,6.0,3.77976311938255e-06,0.0,999.0009765625,0.0,874999971840.0,0.277777791023254,0.0,0.0,2.0,0.0,2.0,1.30337178707123,0.0,2.0,0.0,2.94426918029785,0.0,22.0,0.000812618585769087,4.0,0.0,0.0,4.0,0.0,0.0,6.78135967254639,0.0,0.0,0.0,3.08903384208679,0.0,0.0,0.0,0.0,0.0,0.146754801273346,0.0,0.0,0.0,0.0,1.0433406829834,0.0,9.99999971718069e-10,4.0,0.10171752423048,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,68.7634582519531,0.0,80.2123718261719,10.0,0.0,0.0,5343.99609375,0.0,119.401817321777,0.0,0.0,7010.6708984375,0.0,0.0,133.972991943359,0.0,0.0,134.684097290039,8.0,0.0,11833.2841796875,0.999000012874603,2.0,9.99999971718069e-10,0.0,0.0,13779.3671875,0.0,0.0,6.0,126.0,0.0,12476.966796875,0.0,0.0,0.0,0.0,8.25155353546143,0.0,148.539993286133,15.6456003189087,0.0,0.0,0.0,2.0,0.0,2.0,37.1722679138184,24.395923614502,0.0,0.0,6.0235915184021,26.5753211975098,348.0,1.0,0.0,0.636082768440247,0.0,27.104434967041,0.0,1.69146847724915,23.8377017974854,0.0,0.0,0.156472027301788,12.342435836792,0.0,23.7706642150879,0.0,0.0,0.0,25.5791397094727,22.7460918426514,4.0,31.0321674346924,0.000829976284876466,0.0,0.0,44.2928009033203,19.9669303894043,20.9841041564941,17.3301162719727,0.0,2.0
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,,0.0,0.600448369979858,2.56699275970459,0.0,,,12.0714282989502,-0.300472497940063,1.86286067962646,0.0,,,0.0,,5.77777767181396,-0.0339058563113213,1.14493238925934,0.0,0.0,0.608220219612122,2.75,0.000696917471941561,0.695734143257141,494.040008544922,0.0,0.00797788333147764,0.0,0.337125092744827,0.020833333954215,152.0,1.0,0.131185322999954,0.0,0.0375436469912529,0.0,0.0,0.0,0.75,0.0,295.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.157134845852852,3.30192732810974,0.0,0.0,,0.0,,4.0,0.0,,4.80735492706299,,0.0,,0.260110020637512,0.0,,,0.0,,0.0,,0.0,,,0.0335307456552982,0.0,0.766309440135956,0.0,0.0,0.0,3.0,,0.0,,,0.731280922889709,0.0,0.504717230796814,17.0978755950928,2.30937933921814,16.3246440887451,0.0,,0.0,663.767517089844,3.62565040588379,20.3246440887451,,0.0,747.106079101562,0.0,,24.7632961273193,,0.0,22.2056732177734,2.0,,989.620971679688,0.428571432828903,1.0,0.0,,,1014.30743408203,,,0.0,21.0,,723.641357421875,,,,,0.607180893421173,,44.7599983215332,0.750502824783325,0.0,,,1.0,0.0,,10.5520420074463,0.738019943237305,0.0,,0.666666686534882,6.76108026504517,64.0,,,0.0,0.0,5.14471626281738,,0.16666667163372,4.64184045791626,1.14471423625946,,0.0,1.99437594413757,,3.54753756523132,0.0,7.30836629867554,,3.10999798774719,2.67442488670349,,8.36504364013672,0.0,,,3.90679907798767,1.66725814342499,4.01619529724121,0.799125611782074,,
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,2.0,0.0,0.0,0.125168293714523,2.67588090896606,0.0,0.0,0.0,11.0,-0.0677591934800148,1.60938704013824,0.0,0.0,0.0,0.0,0.0,10.0,-0.0168351531028748,0.961231768131256,0.0,0.0,0.0,10.0,0.0368786603212357,0.554693520069122,674.010009765625,0.0,-0.0120646534487605,7.0,0.303839206695557,0.0,150.0,0.0,0.144764229655266,0.0,0.0,0.0,0.0,0.0,1.0,0.0,220.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.817682385444641,0.0,0.0,11.7744693756104,2.17015647888184,10.3320922851562,0.0,0.0,0.0,444.345703125,0.0,9.33209228515625,0.0,0.0,421.234558105469,0.0,0.0,8.33209228515625,0.0,0.0,7.33209180831909,0.0,0.0,383.368225097656,0.5,0.0,0.0,0.0,0.0,338.621185302734,0.0,0.0,2.0,8.0,0.0,289.339080810547,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.3639612197876,0.0,0.0,0.0,0.0,5.41421365737915,38.0,0.0,0.0,0.0,0.0,3.47487378120422,0.0,0.0,2.20710682868958,13.1851243972778,0.0,0.0,0.0,0.0,1.38388347625732,0.0,0.0,0.0,0.0,0.853553414344788,0.0,7.3969612121582,0.0,0.0,0.0,0.0,0.515165030956268,4.48044109344482,0.301776707172394,0.0,1.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,,0.0,0.545748293399811,2.98652410507202,0.0,,,14.0625,-0.363224506378174,1.91775572299957,0.0,,,0.200000002980232,,7.34999990463257,0.191436752676964,1.25680637359619,0.0,0.0,1.26491105556488,4.07679986953735,-0.029384208843112,0.739975929260254,660.039978027344,0.0,-0.327122509479523,2.0,0.347360581159592,0.0277777779847383,210.0,2.0,0.168736919760704,0.0,0.0277777779847383,0.0,0.0,0.0,0.800000011920929,0.0,446.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.0962250456213951,3.96540641784668,0.0,0.0,,0.0,,2.0,0.0,,5.0,,0.0,,0.227670907974243,0.0,,,0.0,,0.0,0.0,0.0,,,0.0448895953595638,0.0,0.200000002980232,2.0,0.0,0.0,2.0,,0.0,,,0.728590309619904,0.0,0.111111111938953,19.0978755950928,2.58189058303833,17.9925518035889,0.0,,0.0,771.171447753906,1.83659911155701,23.5414905548096,,0.0,855.117126464844,0.0,,25.3209190368652,,0.0,26.6492881774902,4.0,,1091.85131835938,0.444444447755814,2.0,0.0,,,1121.61254882812,0.0,0.0,4.0,22.0,,968.364685058594,,,0.0,,0.505391359329224,,52.5999984741211,0.676681220531464,0.0,,,0.0,0.0,,11.9662551879883,0.716039001941681,0.0,,0.743570029735565,7.70190715789795,72.0,,,0.0,0.0,6.14408445358276,,0.248005643486977,4.8246955871582,4.75757694244385,,0.0,1.94548285007477,,3.94007611274719,0.0,9.16719913482666,,3.19577264785767,2.69946551322937,0.0,9.35660743713379,0.0,,,4.3730788230896,1.52689099311829,5.13541078567505,0.939217805862427,,
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,,0.0,0.0626605227589607,1.74918389320374,0.0,,,6.125,-0.022828945890069,1.07660508155823,0.0,,,0.0,,2.51999998092651,-0.00256338645704091,0.550986289978027,0.0,0.0,0.0,1.48760330677032,-0.00605414807796478,0.309517592191696,169.009994506836,0.0,0.000116220857307781,0.0,0.0765535831451416,0.0277777779847383,54.0,1.0,0.0104990135878325,0.0,0.0382767915725708,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.198892042040825,0.0,,,0.0,,0.0,,0.0,,,0.0314970389008522,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.53151798248291,0.0,0.0,9.50204372406006,1.3731781244278,8.58178520202637,0.0,,0.0,324.683258056641,1.41421353816986,11.1635704040527,,0.0,344.905120849609,0.0,,9.7453556060791,,0.0,2.58178520202637,4.0,,409.696411132812,0.25,0.0,0.0,,,290.377105712891,,,1.0,8.0,,63.8341026306152,,,,,0.33876970410347,,0.0,0.261886119842529,0.0,,,0.0,,,5.98312759399414,0.225846454501152,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,,4.29827976226807,,1.04044008255005,1.02437734603882,,4.68736553192139,0.0,,,1.13807117938995,0.333333343267441,2.51633238792419,0.0833333358168602,,
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,,0.0,0.0720637887716293,2.48794651031494,0.0,,,7.11111116409302,-0.0133148869499564,1.68268656730652,0.0,,,0.0,,2.72222232818604,-0.0218607503920794,0.818912923336029,0.0,0.0,0.0,1.70414197444916,-0.00464119203388691,0.497850179672241,124.029998779297,0.0,-0.00897085294127464,0.0,0.164163962006569,0.0240562614053488,67.0,0.0,0.0309294778853655,0.0,0.0684433579444885,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,1.0,,0.423551887273788,0.0,,,0.0,,0.0,0.0,0.0,,,0.107142858207226,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.604008972644806,0.0,0.0,24.7854957580566,0.0,13.0696601867676,0.0,,0.0,547.055541992188,0.0,20.1393203735352,,0.0,596.059692382812,0.0,,25.8520736694336,,0.0,10.5119323730469,3.0,,743.233764648438,0.400000005960464,0.0,0.0,,,561.13818359375,,0.0,0.0,10.0,,192.442184448242,,,,,0.840126872062683,,26.0200004577637,0.679434299468994,0.0,,,0.0,0.0,,6.85337114334106,0.749298393726349,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,0.0,5.85380077362061,,1.55802857875824,1.33160018920898,,6.07718801498413,0.0,,,2.07593297958374,0.504473328590393,3.1606023311615,0.0680413842201233,,
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,,0.0,0.214866414666176,2.8866868019104,0.0,,,11.0769233703613,-0.0242531280964613,1.86897015571594,0.0,,,0.721124768257141,,4.48148155212402,-0.050526425242424,1.05812656879425,0.0,0.0,0.0,2.72108840942383,-0.0147460093721747,0.658270359039307,205.050003051758,0.0,0.00422368524596095,0.0,0.362167745828629,0.0240562614053488,123.0,1.0,0.0843719840049744,0.0,0.0500636547803879,0.0,0.0,0.0,1.0,0.0,240.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.146608799695969,2.94168281555176,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,0.0,,0.450876355171204,0.0,,,0.0,,0.0,0.0,0.0,,,0.0870366916060448,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.53505277633667,0.0,0.0,23.3961486816406,0.908560276031494,16.5569458007812,0.0,,0.0,647.56201171875,1.59054148197174,24.3386821746826,,0.0,730.425964355469,0.0,,26.6706695556641,,0.0,24.1406307220459,3.0,,962.968566894531,0.5,0.0,0.0,,,885.261291503906,,0.0,1.0,18.0,,567.970031738281,,,0.0,,0.822749376296997,,51.2099990844727,0.799265623092651,0.0,,,0.0,0.0,,10.0080718994141,0.811596691608429,0.0,,1.20511829853058,6.01974439620972,62.0,,,0.0,0.0,5.70230436325073,,0.398974478244781,4.09772968292236,1.65096366405487,,0.0,2.49942326545715,,2.92551803588867,0.0,7.06555128097534,,3.04623436927795,2.08057975769043,,7.53790283203125,0.0,,,3.673011302948,1.45856332778931,3.84785985946655,0.481853455305099,,
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,,0.0,0.13884799182415,2.25733828544617,0.0,,,11.0769233703613,0.0146657396107912,1.42153489589691,0.0,,,1.44224953651428,,4.48148155212402,-0.0127670802175999,0.803739130496979,0.0,0.0,0.0,2.72108840942383,-0.0305482391268015,0.478520214557648,168.070007324219,0.0,-0.0648821592330933,0.0,0.194383755326271,0.0240562614053488,123.0,0.0,0.0549559965729713,0.0,0.0354054644703865,0.0,0.25,0.0,1.0,0.0,240.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.146608799695969,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,1.0,,0.296954244375229,0.0,,,0.0,,0.0,0.0,0.0,,,0.0446974597871304,0.0,0.0,0.0,0.0,0.516397774219513,0.0,,0.0,,,0.588945209980011,0.0,0.0,17.1778411865234,0.0,15.7124195098877,0.0,,0.0,508.920440673828,0.0,21.874418258667,,0.0,577.986755371094,0.0,,22.0138359069824,,0.0,18.6222114562988,3.0,,763.188293457031,0.5,0.0,0.0,,,696.2734375,,0.0,0.0,18.0,,432.350494384766,,,0.0,,0.517350554466248,,94.3000030517578,0.506253242492676,0.0,,,0.0,0.0,,10.0080718994141,0.488160014152527,0.0,,1.20511829853058,6.01974439620972,62.0,,,0.0,0.0,5.70230436325073,,0.398974478244781,4.09772968292236,1.65096366405487,,0.0,2.49942326545715,,2.92551803588867,0.0,5.85380077362061,,3.04623436927795,2.08057975769043,0.0,6.33682155609131,0.0,,,3.673011302948,1.45856332778931,3.20421934127808,0.481853455305099,,
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,0.0,0.392981857061386,0.7732914686203,0.0,0.0,0.0,6.0,-0.152863025665283,0.179284289479256,0.0,0.0,0.0,0.0,0.0,1.63265311717987,-0.149634882807732,0.0,0.0,0.0,0.0,5.33333349227905,0.106006979942322,0.0,34.0400009155273,0.0,0.0,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,28.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.178520336747169,0.0,0.0,0.0,0.0,0.0,0.0190900880843401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.579920053482056,0.0,0.0,11.2806015014648,0.0,7.07744741439819,0.0,0.0,0.0,63.1689567565918,0.0,13.5835800170898,0.0,0.0,59.6335906982422,0.0,0.0,6.32124996185303,0.0,0.0,0.0,0.0,0.0,65.4271621704102,0.333333343267441,0.0,0.0,0.0,0.0,25.3565063476562,0.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.067763090133667,0.0,20.2299995422363,0.00853734742850065,0.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,0.0,1.56066012382507,2.56066012382507,24.0,0.0,0.0,0.353553384542465,0.0,2.91421365737915,0.0,0.0,1.06066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,2.7882137298584,1.0,0.0,0.0,0.0,0.0,1.23672783374786,0.0,0.0,1.0
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,0.0,0.0,0.364665746688843,1.683185338974,0.0,0.0,0.0,9.0,-0.197417542338371,0.633461177349091,0.0,0.0,0.0,0.200000002980232,0.0,4.83950614929199,-0.0012507796054706,0.261659920215607,0.0,0.0,0.816496610641479,5.87755107879639,0.0691153258085251,0.152884989976883,252.029998779297,0.0,-0.0875999107956886,1.0,0.0492352060973644,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,104.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.16992521286011,0.0,0.0,0.0,0.230686709284782,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.716377556324005,0.0,0.16666667163372,11.3234071731567,1.59054148197174,9.32836818695068,1.0,0.0,0.0,286.128723144531,1.59054148197174,11.434928894043,0.0,0.0,276.873443603516,0.0,0.0,9.10283660888672,0.0,0.0,5.66418409347534,0.0,0.0,284.188507080078,0.5,2.0,0.0,0.0,0.0,216.871154785156,0.0,0.0,2.0,7.0,0.0,158.081512451172,0.0,0.0,0.0,0.0,0.142576977610588,0.0,46.5299987792969,0.0809659138321877,0.0,0.0,0.0,1.0,0.0,1.0,7.27602100372314,0.0790459364652634,0.0,0.0,0.696923434734344,4.16390228271484,34.0,0.0,0.0,0.0,0.0,3.48461723327637,0.0,0.0,1.93373966217041,0.333333343267441,0.0,0.0,0.781474411487579,0.0,0.821975290775299,0.0,2.37841415405273,0.0,0.488641947507858,0.686886727809906,0.0,5.3326244354248,0.0,0.0,0.0,0.638071179389954,0.235702261328697,2.63764429092407,0.0,0.0,1.0
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,2.90999555587769,0.0,0.0,0.0,10.0,-0.0120891109108925,1.80767750740051,0.0,0.0,0.0,0.0,0.0,9.0,-0.00252518872730434,1.10144436359406,0.0,0.0,0.0,9.14285755157471,-0.000196016044355929,0.653838753700256,810.010009765625,0.0,-6.19201682638959e-06,8.0,0.373945474624634,0.0,122.0,0.0,0.201919376850128,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.886486053466797,0.0,0.0,10.3599882125854,2.12520051002502,9.16618537902832,0.0,0.0,0.0,439.604064941406,0.0,8.16618537902832,0.0,0.0,412.755950927734,0.0,0.0,7.16618537902832,0.0,0.0,6.16618537902832,0.0,0.0,370.323547363281,0.444444447755814,0.0,0.0,0.0,0.0,320.386596679688,0.0,0.0,2.0,7.0,0.0,267.09033203125,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,11.2405834197998,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.728553414344788,0.0,7.23420429229736,0.0,0.0,0.0,0.0,0.426776707172394,4.61535501480103,0.239276692271233,0.0,0.0
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,,0.0,0.530645072460175,2.10143733024597,0.0,,,11.0769233703613,-0.0486977845430374,1.36161041259766,0.0,,,0.0,,4.02216053009033,-0.115525901317596,0.725348711013794,0.0,0.0,0.0,1.77514791488647,-0.193730890750885,0.362674355506897,40.060001373291,0.0,-0.0543321892619133,0.0,0.134462177753448,0.015625,117.0,1.0,0.028681518509984,0.0,0.0385495722293854,0.0,0.0,0.0,0.5,0.0,220.0,0.0,0.0,,0.0,0.0,0.0,0.0370370373129845,,5.0,,0.211374327540398,9.12546539306641,0.0,0.0,1.0,0.0,,6.0,0.0,,4.70043992996216,,0.0,,0.308396577835083,0.0,,,0.0,,0.0,0.0,0.0,,,0.0629915222525597,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.547974050045013,0.0,0.0,21.284688949585,0.0,16.2410182952881,0.0,0.0,0.0,394.074005126953,0.0,25.1499423980713,,0.0,460.730743408203,0.0,,36.6537818908691,,0.0,28.9590225219727,0.0,0.0,637.109375,0.333333343267441,1.0,0.0,,,635.234375,0.0,0.0,0.0,23.0,,359.067779541016,,,0.0,,0.589825451374054,,17.0699996948242,0.608447432518005,0.0,,,1.0,0.0,0.0,10.1712083816528,0.607708156108856,0.0,,1.09833323955536,6.00210618972778,64.0,,,0.0,0.0,5.36768674850464,,0.601579308509827,5.13947534561157,0.0,,0.0,3.48826050758362,,3.43868207931519,0.0,2.62074136734009,,5.19171476364136,1.98532402515411,0.0,5.87542104721069,0.0,,,7.23896408081055,1.01792728900909,2.96928858757019,0.34362655878067,,0.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,0.132066652178764,1.66244852542877,0.0,0.0,0.0,7.0,-0.0442661456763744,0.925528645515442,0.0,0.0,0.0,0.0,0.0,6.0,-0.0192883871495724,0.477670907974243,0.0,0.0,0.0,6.0,-0.00233784900046885,0.203263133764267,282.010009765625,0.0,-0.000136965682031587,4.0,0.0589255653321743,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.755917012691498,0.0,0.0,7.77446889877319,1.91925978660583,6.33209180831909,0.0,0.0,0.0,233.709915161133,0.0,5.33209180831909,0.0,0.0,211.933090209961,0.0,0.0,4.33209180831909,0.0,0.0,3.33209204673767,0.0,0.0,175.371627807617,0.5,1.0,0.0,0.0,0.0,131.304595947266,0.0,0.0,1.0,4.0,0.0,86.8716125488281,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,0.0,3.41421365737915,22.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,0.0,1.20710682868958,5.67623996734619,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.0,0.353553384542465,0.0,4.81402587890625,0.0,0.0,0.0,0.0,0.176776692271233,2.85105729103088,0.0,0.0,0.0
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,,0.0,0.422109037637711,4.39117097854614,0.0,,,12.4567470550537,-0.309886932373047,2.44751119613647,0.0,,,0.0,,4.7039999961853,0.124199606478214,1.81172013282776,0.0,0.0,0.63245552778244,2.83111119270325,0.0409429334104061,1.22671377658844,784.039978027344,0.0360843911767006,-0.165384143590927,1.0,0.60541707277298,0.135100573301315,208.0,1.0,0.323538035154343,0.0,0.190714806318283,1.0,0.0,0.0,1.0,0.0,425.0,0.0833333358168602,0.0,,0.0,0.0,1.0,0.341746121644974,,5.0,,0.58547580242157,3.14734530448914,1.0,1.43721640110016,,0.0,,3.0,0.0,,5.0,,0.0,,1.09919619560242,0.0,,,0.0,,0.144337564706802,0.0,0.0,,,0.0328614637255669,0.0,0.333333343267441,1.0,0.0,0.0,3.0,,0.0,,,0.809373259544373,0.0,0.595275402069092,18.6833953857422,2.70229744911194,18.9928302764893,0.0,,0.0,902.191467285156,3.10280632972717,29.2060451507568,,0.0,1052.16345214844,1.56827390193939,,25.2652988433838,,0.0,21.6570148468018,3.0,,1517.44091796875,0.5,0.0,0.0,,,1305.22058105469,0.0,1.0,2.0,22.0,,1047.15185546875,,,0.0,,1.08976674079895,,51.0499992370605,1.63325119018555,0.0,,,0.0,0.0,,11.7591485977173,1.84952402114868,0.0,,1.96519804000854,7.51596832275391,84.0,,,0.25,0.0,7.43650150299072,,0.136082768440247,5.36593198776245,3.14734530448914,,0.0,2.73729491233826,,4.44936418533325,0.0,6.85405731201172,,4.53355503082275,3.6977527141571,0.0,9.65008163452148,1.51967132091522,,,6.39498090744019,2.29166650772095,5.16204738616943,1.52478992938995,,
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,0.0,0.0,0.0238622296601534,1.18882751464844,0.0,0.0,0.0,6.0,0.00603731954470277,0.682377934455872,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0113967172801495,0.0707106813788414,0.0,0.0,0.0,3.0,-0.00616778479889035,0.0,166.020004272461,0.0,-0.000403932470362633,1.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.743645429611206,0.0,0.333333343267441,7.13445711135864,1.41421353816986,5.719651222229,0.0,0.0,0.0,184.655426025391,1.41421353816986,5.66446256637573,0.0,0.0,168.299468994141,0.0,0.0,4.8303689956665,0.0,0.0,1.33209192752838,0.0,0.0,157.388046264648,0.5,0.0,0.0,0.0,0.0,99.636474609375,0.0,1.0,2.0,4.0,0.0,19.2929401397705,0.0,0.0,0.0,0.0,0.228824555873871,0.0,32.5900001525879,0.0707106813788414,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.288675129413605,2.80806040763855,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.0,0.0,0.0,0.577350258827209,0.0,0.288675129413605,0.0,1.0,0.0,0.288675129413605,0.0,0.0,4.10153388977051,0.0,0.0,0.0,0.0,0.0,1.98426699638367,0.0,0.0,1.0
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,,0.0,0.300861477851868,1.87965285778046,0.0,,,8.10000038146973,-0.169206961989403,1.29513692855835,0.0,,,0.0,,4.0,0.0110401967540383,0.711809515953064,0.0,0.0,0.0,2.28571438789368,-0.00510398484766483,0.409094631671906,310.019989013672,0.0,-0.0427535735070705,0.0,0.179483890533447,0.0277777779847383,100.0,0.0,0.0731386989355087,0.0,0.0226804614067078,0.0,0.0,0.0,0.75,0.0,125.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.117851130664349,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.136082768440247,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.200000002980232,0.0,0.0,0.0,2.0,,,,,0.7247114777565,0.0,0.142857149243355,11.5489377975464,2.30940103530884,11.3283681869507,0.0,,0.0,425.904693603516,1.26491105556488,13.3283681869507,,0.0,455.539001464844,0.0,,12.3283681869507,,0.0,6.66418409347534,4.0,,548.991271972656,0.428571432828903,0.0,0.0,,,455.967620849609,,,0.0,11.0,,221.301391601562,,,,,0.293217599391937,,18.4599990844727,0.281063169240952,0.0,,,0.0,0.0,,7.39734125137329,0.201364278793335,0.0,,0.40824830532074,4.86370325088501,44.0,,,0.0,0.0,3.70324802398682,,0.0,3.12102699279785,3.30192732810974,,0.0,0.985598564147949,,2.04798078536987,,5.65685415267944,,1.1148077249527,1.47140455245972,,6.1258978843689,0.0,,,1.04044008255005,0.902368903160095,3.04611206054688,0.402368932962418,,
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,0.133489936590195,0.235702261328697,0.0,0.0,0.0,3.0,-0.0432371459901333,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.0235078223049641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0100002288818,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.451079905033112,0.0,0.0,3.77446913719177,1.0,2.33209204673767,0.0,0.0,0.0,39.1578178405762,0.0,1.33209192752838,0.0,0.0,26.5063018798828,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.4356460571289,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.41421353816986,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.98559856414795,0.0,0.0,0.0,0.0,0.0,0.813052535057068,0.0,0.0,0.0
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0,,0.0,0.0510554276406765,2.8691987991333,0.0,,,6.69421482086182,-0.0239434111863375,2.09040665626526,0.0,,,0.0,,2.55999994277954,-0.00264249811880291,1.4607275724411,0.0,0.0,0.0,1.12000000476837,0.000813149963505566,0.86568957567215,394.010009765625,0.0510310381650925,0.000238790380535647,1.0,0.386499017477036,0.13773438334465,83.0,1.0,0.200674310326576,0.0,0.139882996678352,1.0,0.0,0.0,0.666666686534882,0.0,106.0,0.0962250456213951,0.0,,0.0,0.0,0.0,0.315641134977341,,5.0,,0.38745841383934,2.38110160827637,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.359626263380051,0.0,,,0.0,,0.0,0.0,0.0,,,0.0829818248748779,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.868041574954987,0.0,0.0,10.3599882125854,1.45452690124512,11.3323707580566,1.0,,0.0,594.426696777344,1.65096366405487,15.498556137085,,0.0,684.901794433594,0.0,,12.498556137085,,0.0,6.16618537902832,4.0,0.0,929.423034667969,0.400000005960464,0.0,0.0,,,675.801147460938,0.0,0.0,2.0,12.0,,304.895080566406,,,0.0,,0.778156936168671,,12.8900003433228,1.02590227127075,0.0,,,0.0,1.0,,6.97469139099121,0.928847908973694,0.0,,0.538451671600342,4.87700986862183,52.0,,,0.0,0.0,4.26302528381348,,0.164266422390938,3.69157242774963,4.74510288238525,,0.0,1.44017744064331,,3.03493571281433,0.0,7.38313722610474,,2.30670714378357,2.13674974441528,0.0,6.09385824203491,0.0,,,2.47490763664246,1.11337172985077,3.70517730712891,0.676115989685059,,
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,0.0,0.0,0.215468630194664,0.781474411487579,0.0,0.0,0.0,5.0,-0.112928450107574,0.321975260972977,0.0,0.0,0.0,0.0,0.0,4.0,-0.0419638343155384,0.117851130664349,0.0,0.0,0.0,4.0,0.0695609524846077,0.0,149.020004272461,0.0,-0.0224029868841171,2.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.628557920455933,0.0,0.0,6.13445711135864,0.816496610641479,4.8303689956665,0.0,0.0,0.0,121.218475341797,0.0,3.49827718734741,0.0,0.0,101.745040893555,0.0,0.0,2.55346608161926,0.0,0.0,1.16618525981903,0.0,0.0,74.084114074707,0.5,0.0,0.0,0.0,0.0,44.3887825012207,0.0,0.0,2.0,2.0,0.0,18.3813076019287,0.0,0.0,0.0,0.0,0.0,0.0,35.25,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,1.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,3.3998122215271,0.0,0.0,0.0,0.0,0.0,1.60517168045044,0.0,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,,0.0,0.157751485705376,2.38121271133423,0.0,,,10.0,-0.112928420305252,0.88113397359848,0.0,,,0.25,,4.76033067703247,0.091986671090126,0.504345059394836,0.0,0.0,0.0,4.48000001907349,-0.0836131647229195,0.239603415131569,310.049987792969,0.0,0.0268922243267298,1.0,0.0,0.0,72.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.666666686534882,0.0,127.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.333333343267441,0.0,0.0,,0.0,,0.0,0.0,,4.32192802429199,,0.0,,0.528958976268768,0.0,,,0.0,,0.0,,0.0,,,0.0158113874495029,0.333333343267441,0.0,1.0,0.0,0.5,2.0,,,,,0.553862750530243,,0.5,12.6289024353027,1.0,10.744101524353,1.0,,0.0,370.547027587891,2.0,13.5189418792725,,0.0,377.6416015625,0.0,,12.5744714736938,,0.0,11.4906749725342,0.0,,427.261840820312,0.400000005960464,0.0,0.0,,,349.820404052734,,,3.0,10.0,,266.973541259766,,,,,0.376960664987564,,76.75,0.366807729005814,0.0,,,0.0,,,8.14626407623291,0.327708035707474,1.0,,0.90824830532074,4.57458591461182,40.0,,,0.0,0.0,4.04189395904541,,0.16666667163372,2.24134039878845,0.0,,0.0,1.30333185195923,,1.5157356262207,,1.41421353816986,,1.48899304866791,0.877664387226105,,6.03434610366821,0.0,,,1.64746475219727,0.0,2.95896434783936,0.0,,
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,0.0,0.0,0.159664884209633,1.65669620037079,0.0,0.0,0.0,5.14285707473755,-0.0666401013731956,0.874724686145782,0.0,0.0,0.0,0.0,0.0,1.85185182094574,-0.0237717218697071,0.556683301925659,0.0,0.0,0.0,1.1851851940155,0.00953202974051237,0.219416096806526,183.009994506836,0.0340206921100616,0.00104735454078764,0.0,0.0,0.0680413842201233,42.0,0.0,0.0,0.0,0.0340206921100616,0.0,0.0,0.0,1.0,0.0,41.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.117851130664349,0.5,4.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.25,7.77446889877319,1.63299322128296,7.66418409347534,0.0,0.0,0.0,268.96923828125,2.30940103530884,10.3283681869507,0.0,0.0,282.950836181641,0.0,0.0,4.0,0.0,0.0,1.0,2.0,0.0,346.942077636719,0.5,0.0,0.0,0.0,0.0,141.178237915039,0.0,0.0,2.0,4.0,0.0,28.812068939209,0.0,0.0,0.0,0.0,0.253933906555176,1.0,13.1400003433228,0.321975260972977,0.0,0.0,0.0,0.0,0.0,0.0,5.27602100372314,0.170103460550308,0.0,0.0,0.577350258827209,3.28769373893738,32.0,0.0,0.0,0.0,0.0,3.02339601516724,0.0,0.0,1.95700311660767,1.0,0.0,0.0,0.741581618785858,0.0,1.49162459373474,0.0,2.82842707633972,0.0,1.04044008255005,0.638071179389954,0.0,4.56294870376587,0.0,0.0,0.0,0.589255630970001,0.0,2.31893181800842,0.0,0.0,0.0
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,0.0,2.0,0.00296517228707671,3.43238544464111,0.0,0.0,0.0,7.40816307067871,0.000119040858407971,2.74096465110779,0.0,0.0,0.0,0.0,0.0,2.75,-0.00150048302020878,2.18778157234192,0.0,0.0,0.0,1.07015454769135,-0.000113204187073279,1.46616160869598,444.0,0.0625,9.59646058618091e-06,2.0,0.846107721328735,0.151531308889389,114.0,4.0,0.515995383262634,0.0,0.220523506402969,0.0,0.0,0.0,0.666666686534882,0.0,166.0,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,0.32772108912468,0.0,6.0,0.0,0.57248991727829,4.24264049530029,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.349957466125488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0718643665313721,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.77088463306427,0.0,0.0,12.0,0.0,14.0,0.0,0.0,0.0,835.916625976562,0.0,20.0,0.0,0.0,1007.58856201172,0.0,0.0,18.0,0.0,0.0,12.0,6.0,0.0,1455.30517578125,0.400000005960464,0.0,0.0,0.0,0.0,1230.16259765625,0.0,0.0,0.0,18.0,0.0,738.217590332031,0.0,0.0,0.0,0.0,0.878597140312195,0.0,0.0,1.45561730861664,0.0,0.0,0.0,0.0,0.0,0.0,7.96625518798828,1.63631749153137,0.0,0.0,0.611111104488373,5.94948959350586,68.0,0.0,0.0,0.0,0.0,5.29674673080444,0.0,0.16666667163372,4.84090137481689,10.6222019195557,0.0,0.0,1.75586152076721,0.0,4.45502328872681,0.0,14.9869928359985,0.0,3.35240936279297,3.55218243598938,0.0,6.87831497192383,0.0,0.0,0.0,4.49649143218994,2.35329961776733,4.44514083862305,1.66652488708496,0.0,0.0
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,0.0,0.0,0.0295112244784832,2.76478433609009,0.0,0.0,0.0,6.0,-0.0123355714604259,0.61237245798111,0.0,0.0,0.0,0.0,0.0,1.63265311717987,-0.0018344153650105,0.0,0.0,0.0,0.0,5.33333349227905,-0.000585625995881855,0.0,294.010009765625,0.0,0.0,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,28.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,1.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.775357007980347,0.0,1.5,6.35998821258545,1.5,5.16618537902832,0.0,0.0,0.0,248.885238647461,0.0,7.16618537902832,0.0,0.0,239.039886474609,3.0,0.0,3.4985556602478,0.0,0.0,0.0,0.0,0.0,274.588073730469,0.333333343267441,0.0,0.0,0.0,0.0,91.9649047851562,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,26.0200004577637,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,0.0,1.56066012382507,2.56066012382507,24.0,0.0,0.0,0.353553384542465,0.0,2.91421365737915,0.0,0.0,1.06066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,4.78445720672607,1.0,0.0,0.0,0.0,0.0,2.26180171966553,0.0,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,,0.0,0.0558958910405636,2.28994083404541,0.0,,,7.11111116409302,-0.0208174660801888,1.35229527950287,0.0,,,0.0,,2.72222232818604,-0.00371043826453388,0.805386602878571,,0.0,0.0,1.70414197444916,-0.00659563671797514,0.427143216133118,289.010009765625,0.0,0.00912486296147108,0.0,0.159408286213875,0.0240562614053488,67.0,2.0,0.0107582872733474,0.0,0.0588708110153675,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,4.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,0.0,,0.375553965568542,0.0,,,0.0,,0.0,,0.0,,,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,2.0,,,,,0.694308638572693,,0.25,9.77446937561035,2.33481526374817,9.33209228515625,0.0,,0.0,439.542633056641,2.94168281555176,12.6641836166382,,0.0,475.014129638672,0.0,,10.9962759017944,,0.0,4.33209180831909,3.0,,596.638549804688,0.400000005960464,0.0,0.0,,,455.307525634766,,,2.0,10.0,,163.102615356445,,,,,0.538695514202118,,20.2299995422363,0.553166747093201,0.0,,,0.0,,,6.85337114334106,0.554040491580963,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,,5.85380077362061,,1.55802857875824,1.33160018920898,,5.67926454544067,0.0,,,2.07593297958374,0.504473328590393,2.96164059638977,0.0680413842201233,,
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0941488593816757,1.98872208595276,0.0,0.0,0.0,5.0,-0.0215894691646099,0.987800717353821,0.0,0.0,0.0,0.0,0.0,2.25,-0.0465281717479229,0.0,0.0,0.0,0.0,4.0,0.0210432112216949,0.0,80.0199966430664,0.0,0.0,1.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.462910056114197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.786106109619141,0.0,0.0,20.4255065917969,0.5,7.90347480773926,1.0,0.0,0.0,218.053359985352,1.0,9.85521221160889,0.0,0.0,194.4990234375,0.0,0.0,11.6644906997681,0.0,0.0,0.0,0.0,0.0,164.844085693359,0.333333343267441,0.0,0.0,0.0,0.0,63.4055480957031,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.524890661239624,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.55224370956421,0.0,0.0,0.0,0.0,0.0,2.44203591346741,0.0,0.0,0.0
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,0.0,0.0,0.0800170823931694,1.52456390857697,0.0,0.0,0.0,5.14285707473755,-0.0457325652241707,0.846987187862396,0.0,0.0,0.0,0.0,0.0,2.34375,-0.000653120339848101,0.426449745893478,0.0,0.0,0.0,1.5,0.0139208091422915,0.235137492418289,154.009994506836,0.0,-0.00754366395995021,0.0,0.0496903993189335,0.0248451996594667,45.0,1.0,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,2.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.624399363994598,0.0,0.0,7.35998821258545,1.63299322128296,7.33237028121948,0.0,0.0,0.0,286.418701171875,1.0,8.33237075805664,0.0,0.0,295.133697509766,0.0,0.0,5.16618537902832,0.0,0.0,1.16618525981903,4.0,0.0,327.788696289062,0.25,2.0,0.0,0.0,0.0,195.838943481445,0.0,0.0,1.0,5.0,0.0,33.2477645874023,0.0,0.0,1.0,0.0,0.19245009124279,0.0,12.8900003433228,0.141621857881546,0.0,0.0,0.0,0.0,0.0,0.0,5.11288404464722,0.099380798637867,0.0,0.0,0.288675129413605,3.3938467502594,30.0,0.0,0.0,0.0,0.0,2.74318218231201,0.0,0.0,1.89384686946869,3.30192732810974,0.0,0.0,0.40824830532074,0.0,1.30671286582947,0.0,2.82842707633972,0.0,0.433012694120407,0.901047587394714,0.0,4.25661468505859,0.0,0.0,0.0,0.40824830532074,0.20412415266037,2.26041460037231,0.0,0.0,0.0
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,2.0,0.0,0.0,0.222211331129074,0.669781148433685,0.0,0.0,0.0,6.0,-0.129923298954964,0.283113896846771,0.0,0.0,0.0,0.200000002980232,0.0,5.0,-0.0055545661598444,0.111803397536278,0.0,0.0,0.0,5.33333349227905,0.0879452005028725,0.025000000372529,91.0199966430664,0.0,-0.105551101267338,2.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.595067739486694,0.0,0.0,7.54893827438354,0.0,5.66418409347534,0.0,0.0,0.0,136.854614257812,0.0,4.66418409347534,0.0,0.0,121.180557250977,0.0,0.0,3.66418385505676,0.0,0.0,2.66418385505676,0.0,0.0,94.4327774047852,0.400000005960464,0.0,0.0,0.0,0.0,65.6001739501953,0.0,0.0,2.0,3.0,0.0,37.582691192627,0.0,0.0,0.0,0.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.96540641784668,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,3.30864071846008,0.0,0.0,0.0,0.0,0.0,1.58956229686737,0.0,0.0,2.0
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,0.121041670441628,1.45201516151428,0.0,0.0,0.0,6.0,-0.0234890133142471,0.602062046527863,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0351916886866093,0.352062076330185,0.0,0.0,0.0,5.33333349227905,-0.00172868056688458,0.0,195.009994506836,0.0,-0.000111453984573018,2.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.780708372592926,0.0,0.25,6.77446889877319,2.14913988113403,5.33209180831909,0.0,0.0,0.0,184.660980224609,1.15470051765442,5.66418409347534,0.0,0.0,166.039077758789,0.0,0.0,3.33209204673767,0.0,0.0,2.33209204673767,0.0,0.0,149.952331542969,0.5,0.0,0.0,0.0,0.0,86.3340072631836,0.0,0.0,2.0,3.0,0.0,45.535831451416,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.40824830532074,2.77005553245544,20.0,0.0,0.0,0.0,0.0,2.18252205848694,0.0,0.0,0.866025388240814,1.0,0.0,0.0,0.288675129413605,0.0,0.577350258827209,0.0,1.41421353816986,0.0,0.288675129413605,0.0,0.0,4.32246208190918,0.0,0.0,0.0,0.0,0.0,2.26478433609009,0.0,0.0,0.0
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,,0.0,0.218906715512276,2.60381054878235,0.0,,,9.09090900421143,-0.111241914331913,1.5455687046051,0.0,,,0.0,,4.13265323638916,0.00141615828033537,0.85103166103363,0.0,0.0,0.0,2.5,0.00654703052714467,0.496643424034119,374.019989013672,0.0,-0.00695978244766593,0.0,0.269301474094391,0.0277777779847383,113.0,1.0,0.0979213863611221,0.0,0.0284601077437401,0.0,0.0,0.0,0.75,0.0,162.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.107038088142872,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.394367456436157,0.0,,,0.0,,0.0,,0.0,,,0.0745356008410454,0.0,0.0,0.0,0.0,0.0,2.0,,,,,0.831185400485992,,0.5,12.1344566345215,2.58640933036804,11.8306474685669,0.0,,0.0,559.388549804688,1.26491105556488,14.6644620895386,,0.0,608.65576171875,0.0,,13.9965543746948,,0.0,8.8303689956665,4.0,,757.048583984375,0.428571432828903,1.0,0.0,,,642.791320800781,,,0.0,13.0,,355.121734619141,,,,,0.64373117685318,,20.3099994659424,0.52207362651825,0.0,,,1.0,,,8.26758480072021,0.432879477739334,0.0,,0.70412415266037,5.23638200759888,50.0,,,0.0,0.0,4.43307065963745,,0.16666667163372,3.41157078742981,4.88359355926514,,0.0,1.53323936462402,,2.26314687728882,,6.59753942489624,,1.58155786991119,1.55943465232849,,6.74221324920654,0.0,,,1.48758697509766,1.06115663051605,3.46377849578857,0.582466721534729,,
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,0.0,0.0,0.700770199298859,1.48576152324677,0.0,0.0,0.0,10.0,-0.209085613489151,0.620096862316132,0.0,0.0,0.0,0.0,0.0,2.55999994277954,-0.163278713822365,0.185576871037483,0.0,0.0,0.0,3.11111116409302,-0.229183882474899,0.0,31.0699996948242,0.0,0.251163125038147,0.0,0.0,0.0,57.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,111.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,6.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.365980476140976,0.0,0.0,0.0,0.0,0.0,0.0311739835888147,0.0,0.0,0.0,0.0,0.055328331887722,0.0,0.0,0.0,0.00697071477770805,0.0,0.0,0.0,0.0,0.0,0.0,0.986025989055634,0.0,0.0,19.7867336273193,0.0,12.8228025436401,1.0,0.0,0.0,131.132263183594,0.0,28.1671600341797,0.0,0.0,142.889984130859,0.0,0.0,22.1332111358643,0.0,0.0,22.5183963775635,0.0,0.0,194.334045410156,0.5,0.0,0.5,0.0,0.0,141.656341552734,0.0,0.0,2.0,12.0,0.0,74.4488525390625,0.0,0.0,0.0,0.0,0.380759596824646,0.0,20.2299995422363,0.252803862094879,0.0,0.0,0.0,0.0,0.0,0.0,8.57735061645508,0.106921404600143,0.0,0.0,2.87638831138611,4.154700756073,48.0,0.0,0.0,0.577350258827209,0.0,5.45373868942261,0.0,0.866025388240814,2.5980761051178,0.0,0.0,0.288675129413605,3.46410155296326,0.0,1.2990380525589,0.0,0.0,0.0,4.76313972473145,0.0,0.0,4.29235076904297,0.0,0.0,0.0,4.76313972473145,0.0,1.96944260597229,0.0,0.0,1.0
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,,0.0,0.128229409456253,8.35054874420166,0.0,,,10.0833330154419,-0.0819448977708817,3.43921208381653,0.0,,,0.0,,4.296875,0.0216234512627125,2.57613372802734,0.0,0.0,0.0,2.49307489395142,0.0366938784718513,2.38648676872253,192.039993286133,0.0,-0.0857381597161293,0.0,0.534344255924225,0.0277777779847383,98.0,2.0,0.261235564947128,0.0,0.0320750139653683,0.0,0.0,0.0,0.666666686534882,0.0,188.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.0962250456213951,3.96540641784668,0.0,0.0,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,2.39358901977539,0.0,,,0.0,,0.0,,0.0,,,0.670634925365448,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.58510434627533,,0.0,185.032363891602,0.0,34.6107025146484,2.0,,0.0,1287.28576660156,0.0,125.126884460449,,0.0,1416.76000976562,0.0,,61.2214050292969,,0.0,81.8321075439453,4.0,,1787.41027832031,0.400000005960464,0.0,0.0,,,1707.15209960938,,,2.0,16.0,,1282.66845703125,,,,,3.34250426292419,,0.0,3.76210188865662,0.0,,,0.0,,,9.13782787322998,7.3593692779541,0.0,,0.938832223415375,5.6258978843689,56.0,,,0.0,0.0,5.10020017623901,,0.32772108912468,3.58746767044067,3.96540641784668,,0.0,1.94267082214355,,2.84367418289185,,6.87156677246094,,2.74542021751404,2.1034984588623,,12.3199453353882,0.0,,,3.73111653327942,0.797948956489563,6.94027423858643,0.412677943706512,,
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,,0.0,0.256491959095001,2.66799354553223,0.0,,,10.0833330154419,-0.0358455255627632,1.50526690483093,0.0,,,0.25,,4.88888883590698,-0.0673552751541138,0.952211737632751,0.0,0.0,0.0,3.515625,-0.0819917395710945,0.557985067367554,352.019989013672,0.0,0.0583100840449333,1.0,0.211041703820229,0.0320750139653683,129.0,1.0,0.103326462209225,0.0,0.0160375069826841,0.0,0.0,0.0,0.75,0.0,209.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,7.0,,0.0589255653321743,1.65096366405487,1.0,0.0,,0.0,,1.0,0.0,,4.58496236801147,,0.0,,0.299839675426483,0.0,,,0.0,,0.0,,0.0,,,0.0240562614053488,0.0,0.0,2.0,0.0,0.0,1.0,,0.0,,,0.707627594470978,0.0,0.0,13.5489377975464,1.24381601810455,12.6641836166382,0.0,,0.0,567.588928222656,1.31037068367004,16.3283672332764,,0.0,613.4287109375,0.0,,14.3283681869507,,0.0,13.1028366088867,5.0,,744.015930175781,0.428571432828903,0.0,0.0,,,630.649169921875,,,1.0,13.0,,458.708984375,,,,,0.380757808685303,,34.1399993896484,0.426263362169266,0.0,,,0.0,0.0,,8.97469139099121,0.408340811729431,0.0,,0.810617208480835,5.69837713241577,54.0,,,0.0,0.0,5.00492286682129,,0.117851130664349,3.29775738716125,6.94562911987305,,0.0,1.22533845901489,,2.63922262191772,,7.42840480804443,,1.79251325130463,1.70239102840424,,6.91035461425781,0.0,,,2.00341844558716,0.770759522914886,3.776038646698,0.461675941944122,,
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,,0.0,0.0446741841733456,1.92871308326721,0.0,,,6.125,-0.00941025465726852,1.24942862987518,0.0,,,0.0,,2.51999998092651,-0.0216286946088076,0.61082935333252,0.0,0.0,0.0,1.48760330677032,0.00899337232112885,0.344068020582199,140.020004272461,0.0,-0.000291515607386827,0.0,0.095069095492363,0.0277777779847383,54.0,0.0,0.0181848239153624,0.0,0.0475345477461815,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,1.0,,0.246996745467186,0.0,,,0.0,,0.0,,0.0,,,0.0545544736087322,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.502205848693848,0.0,0.0,16.0727424621582,0.0,10.1179227828979,0.0,,0.0,420.462036132812,0.0,14.2358455657959,,0.0,448.896850585938,0.0,,14.6781177520752,,0.0,4.11792278289795,4.0,,534.913879394531,0.25,0.0,0.0,,,378.423065185547,,,0.0,8.0,,82.1770858764648,,,,,0.474189519882202,,26.0200004577637,0.35610568523407,0.0,,,0.0,0.0,,5.98312759399414,0.316126346588135,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,,4.29827976226807,,1.04044008255005,1.02437734603882,,5.0206446647644,0.0,,,1.13807117938995,0.333333343267441,2.68297219276428,0.0833333358168602,,
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,,0.0,0.185866162180901,3.36055588722229,0.0,,,9.09090900421143,-0.0116745391860604,2.82485914230347,0.0,,,0.0,,3.1640625,-0.0748303830623627,1.35166883468628,0.0,0.0,0.0,1.60000002384186,-0.04653699696064,0.701646268367767,59.0499992370605,0.0,0.000314866745611653,0.0,0.306734055280685,0.0180421955883503,89.0,0.0,0.0787403881549835,0.0,0.0899004265666008,0.0,0.0,0.0,0.666666686534882,0.0,140.0,0.0,0.0,,0.0,0.0,0.0,0.0453609228134155,,6.0,,0.226804599165916,6.08364343643188,0.0,0.0,0.0,0.0,0.0,5.0,0.0,,4.45943164825439,,0.0,,0.653423190116882,0.0,,,0.0,,0.0,0.0,0.0,,,0.290098965167999,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.447592109441757,0.0,0.0,42.6254844665527,0.0,19.1390419006348,0.0,0.0,0.0,816.74267578125,0.0,32.2780838012695,,0.0,928.669799804688,0.0,,59.3483276367188,,0.0,38.4285202026367,1.0,0.0,1254.63745117188,0.400000005960464,0.0,0.0,,,1133.80932617188,0.0,0.0,0.0,17.0,,501.830200195312,0.0,,0.0,0.0,1.80107724666595,0.0,20.2299995422363,2.0223650932312,0.0,,,0.0,0.0,0.0,8.59385776519775,2.3848934173584,0.0,,1.04875481128693,5.03658103942871,54.0,,,0.0,0.0,4.76762008666992,,0.494387745857239,4.19739627838135,0.0,,0.0,2.88704609870911,,2.53098058700562,0.0,3.04182171821594,,3.69016051292419,1.52339267730713,0.0,8.06013774871826,0.0,,,5.03910875320435,0.753461480140686,4.06874370574951,0.181443691253662,,1.0
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,0.0,0.0,0.193961963057518,2.68328166007996,0.0,0.0,0.0,4.83950614929199,-0.121226221323013,2.19736671447754,0.0,0.0,0.0,0.0,0.0,1.75,-0.096980981528759,1.51934850215912,0.0,0.0,0.0,0.800000011920929,0.121226221323013,1.20000004768372,385.019989013672,0.0,0.0,6.0,0.424264073371887,0.150000005960464,54.0,0.0,0.150000005960464,0.0,0.212132036685944,0.0,0.333333343267441,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.31622776389122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.467462420463562,0.0,0.0,8.7199764251709,0.0,9.99711132049561,0.0,0.0,0.0,427.7392578125,0.0,12.9971113204956,0.0,0.0,488.227203369141,0.0,0.0,7.35998821258545,0.0,0.0,0.0,0.0,0.0,639.734252929688,0.0,0.0,0.0,0.0,0.0,365.376647949219,0.0,0.0,6.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.670820415019989,0.0,6.48000001907349,0.774341642856598,0.0,0.0,0.0,0.0,0.0,0.0,5.39734125137329,0.848528146743774,0.0,0.0,0.40824830532074,3.94948983192444,42.0,0.0,0.0,0.0,0.0,3.46410155296326,0.0,0.0,2.94948983192444,7.32539033889771,0.0,0.0,0.866025388240814,0.0,2.28023886680603,0.0,0.0,0.0,1.11237239837646,2.0,2.0,5.1370677947998,0.0,0.0,0.0,1.41421353816986,0.70710676908493,3.39736652374268,0.25,0.0,0.0
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,,0.0,0.230233624577522,3.55799293518066,0.0,,,13.0666666030884,0.044019591063261,2.42109251022339,0.0,,,1.44224953651428,,4.88842964172363,-0.0371074005961418,1.94392800331116,0.0,0.0,0.0,2.57142853736877,-0.178449273109436,0.683086752891541,46.0900001525879,0.0,0.0321274623274803,0.0,0.476093947887421,0.0180421955883503,141.0,0.0,0.0747336819767952,0.0,0.0775112137198448,0.0,0.25,0.0,1.0,0.0,332.0,0.0,0.0,,0.0,0.0,0.0,0.0453609228134155,,6.0,,0.188461050391197,6.08364343643188,0.0,0.0,4.0,0.0,0.0,5.0,0.0,,4.90689039230347,,0.0,,0.655402481555939,0.0,,,0.0,,0.0,0.0,0.0,,,0.155212968587875,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.701425909996033,0.0,0.0,41.956111907959,0.0,23.4014472961426,0.0,0.0,0.0,870.779846191406,0.0,37.2524719238281,,0.0,1020.03991699219,0.0,,49.8009910583496,,0.0,80.798454284668,1.0,0.0,1428.94458007812,0.5,0.0,0.0,,,1462.1005859375,2.0,0.0,0.0,25.0,,1044.51696777344,,,0.0,0.0,1.28204202651978,0.0,68.2799987792969,2.11044883728027,0.0,,,0.0,0.0,0.0,11.7485589981079,2.02230882644653,0.0,,1.5527435541153,6.85794830322266,74.0,,,0.0,0.0,6.69212102890015,,0.507657110691071,4.81154680252075,0.0,,0.0,3.20506525039673,,4.7221040725708,0.0,3.04182171821594,,6.35879898071289,2.00908374786377,0.0,9.00645065307617,0.0,,,6.92584466934204,1.81475341320038,4.45570087432861,0.419026225805283,,0.0
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,,0.0,0.097083754837513,4.51851749420166,0.0,,,12.4567470550537,-0.00285434722900391,3.07750964164734,0.0,,,0.0,,6.66666650772095,-0.0494074895977974,2.2628321647644,0.0,0.0,0.0,4.42361116409302,0.00151879992336035,1.48425757884979,721.02001953125,0.0,0.00184839172288775,2.0,0.779232621192932,0.0641500279307365,263.0,2.0,0.480949580669403,0.0,0.0453609228134155,0.0,0.0,0.0,1.0,0.0,495.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,10.0,,0.144337564706802,0.25,0.0,0.0,,0.0,,2.0,0.0,,5.0,,0.0,,0.412700355052948,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.889300465583801,0.0,0.0,22.9022216796875,0.0,22.8959693908691,0.0,,0.0,1149.38122558594,0.0,25.0037536621094,,0.0,1262.38073730469,0.0,,25.3433246612549,,0.0,23.0075092315674,10.0,,1564.95715332031,0.5,0.0,0.0,,,1371.00256347656,,,2.0,18.0,,1124.48022460938,,,,,0.653543412685394,,36.2799987792969,0.948285043239594,0.0,,,0.0,0.0,,11.2173318862915,0.932364940643311,0.0,,0.696923434734344,7.84333658218384,76.0,,,0.0,0.0,6.58464813232422,,0.0,4.92089414596558,17.7703399658203,,0.0,1.14638590812683,,4.07997989654541,0.0,8.5883092880249,,1.91570425033569,3.04322981834412,,9.46307468414307,0.0,,,2.25047874450684,1.47831320762634,6.10874891281128,0.977283895015717,,
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,,0.0,0.335371613502502,2.95938587188721,0.0,,,10.0833330154419,-0.202686637639999,1.89840137958527,0.0,,,0.0,,4.296875,0.118386186659336,1.13068354129791,0.0,0.0,0.5,2.49307489395142,-0.113509379327297,0.837095618247986,192.039993286133,0.0,-0.0234370063990355,0.0,0.260868519544601,0.0240562614053488,110.0,1.0,0.0708944946527481,0.0,0.0665826052427292,0.0,0.0,0.0,1.0,0.0,192.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.175366476178169,3.30192732810974,0.0,0.0,,0.0,,3.0,0.0,,4.58496236801147,,0.0,,0.466481119394302,0.0,,,0.0,,0.0,0.0,0.0,,,0.0592736899852753,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.698118090629578,0.0,0.0,28.9744453430176,0.608220219612122,16.8997497558594,0.0,,0.0,689.514099121094,1.20855021476746,25.2456016540527,,0.0,768.424743652344,0.0,,27.4191474914551,,0.0,25.0475521087646,3.0,,992.730651855469,0.5,1.0,0.0,,,896.427917480469,,0.0,0.0,16.0,,566.345581054688,,,0.0,,0.77947860956192,,26.2999992370605,0.866591334342957,0.0,,,0.0,0.0,,9.13782787322998,1.11978113651276,0.0,,0.896162390708923,5.64706563949585,56.0,,,0.0,0.0,4.94489479064941,,0.19245009124279,3.89509630203247,1.65096366405487,,0.0,1.92184162139893,,2.67215824127197,0.0,6.6689920425415,,2.66147828102112,2.1304943561554,0.0,7.81633424758911,0.0,,,3.72749519348145,0.849589467048645,3.93842387199402,0.355642169713974,,
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,,0.0,0.433464467525482,4.27240991592407,0.0,,,16.0555553436279,-0.272866606712341,3.13706588745117,0.0,,,0.0,,8.22684288024902,0.0924912318587303,2.1685688495636,0.0,0.0,0.25,3.99583768844604,-0.0926800742745399,1.4793416261673,1138.0400390625,0.0,0.0607315376400948,4.0,0.801738023757935,0.0240562614053488,199.0,2.0,0.354189842939377,0.0,0.0447789765894413,0.0,0.0,0.0,0.75,0.0,569.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,4.0,,0.135508760809898,3.30192732810974,2.0,0.0,,0.0,,3.0,0.0,,5.16992521286011,,0.0,,0.403632521629333,0.0,,,0.0,,0.0,0.0,0.0,,,0.0882295519113541,0.0,0.0,1.0,0.0,0.0,3.0,,0.0,,,0.725577056407928,0.0,0.451168537139893,27.6216793060303,5.12322807312012,21.446569442749,0.0,,0.0,1180.94067382812,3.27953839302063,26.8893165588379,,0.0,1337.33093261719,0.0,,35.5335540771484,,0.0,36.8369598388672,3.0,,1782.46008300781,0.428571432828903,1.0,0.0,,,2004.66821289062,,0.0,3.0,28.0,,1867.35388183594,,,0.0,,1.07702970504761,,29.5400009155273,1.65428960323334,0.0,,,0.0,0.0,,13.5436058044434,2.10011291503906,0.0,,0.816229462623596,8.68860054016113,82.0,,,0.0,0.0,6.6829719543457,,0.252697080373764,5.77849531173706,6.41050004959106,,0.0,2.43504238128662,,4.55618572235107,0.0,11.7720756530762,,4.17402601242065,3.67804598808289,,11.9580812454224,0.0,,,6.2009449005127,2.2061812877655,6.6851634979248,1.09092390537262,,
-InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,,0.0,0.510316610336304,5.45513010025024,0.0,,,16.0,-0.459405243396759,2.35660624504089,0.0,,,1.5,,6.66666650772095,0.290989756584167,1.18511736392975,0.0,0.0,1.5,8.81660938262939,-0.0873698890209198,0.679265797138214,784.059997558594,0.0,0.000604273402132094,0.0,0.281063169240952,0.0320750139653683,-64771104.0,0.0,0.136082768440247,0.0,0.0226804614067078,0.0,0.0,0.0,999.0009765625,0.0,60000002048.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,0.0,,0.0510310381650925,0.0,6.0,0.0,,0.0,,1.0,0.0,,5.0,,0.0,,1.94461739063263,0.0,,,0.0,,0.353553384542465,0.0,0.0,,,0.353553384542465,0.0,0.0,0.0,0.117851130664349,0.0,4.0,,0.0,,,,0.0,0.000134164074552245,25.5856170654297,0.0419208556413651,26.2224311828613,0.0,,0.0,779.082092285156,0.013374806381762,27.6489696502686,,0.0,816.255615234375,0.0,,15.3286466598511,,0.0,7.16618537902832,5.0,,1046.60107421875,0.999000012874603,0.0,0.0,,,704.123657226562,,0.0,0.0,14.0,,347.911804199219,,,,,1.77338039875031,,74.8099975585938,1.64145445823669,0.0,,,0.0,0.0,,12.8199911117554,1.37862288951874,0.0,,3.0710232257843,7.16583204269409,72.0,,,0.642228543758392,0.0,7.61517286300659,,0.433012694120407,3.89057683944702,6.08364343643188,,0.144337564706802,2.92254185676575,,1.96861410140991,0.0,3.04182171821594,,2.45670580863953,1.3690824508667,,10.1857128143311,0.0,,,2.15055680274963,0.535074770450592,5.85579395294189,0.306186228990555,,
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,,0.0,0.0684312433004379,5.28805541992188,0.0,,,8.10000038146973,-0.0143573796376586,3.24910378456116,0.0,,,0.0,,2.93877553939819,-0.0240753702819347,4.11722755432129,0.0,0.0,0.0,1.75,0.00416395533829927,0.903182327747345,79.0400009155273,0.0,-0.00790117960423231,0.0,1.06736612319946,0.020833333954215,76.0,0.0,0.0472455583512783,0.0,0.167783379554749,0.0,0.0,0.0,0.666666686534882,0.0,110.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,6.0,,0.222222223877907,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.32192802429199,,0.0,,1.21040391921997,0.0,,,0.0,,0.0,,0.0,,,0.163663417100906,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.554841697216034,,0.0,342.690460205078,0.0,39.0298500061035,0.0,,0.0,1512.39709472656,0.0,72.059700012207,,0.0,1661.36511230469,0.0,,97.2092590332031,,0.0,367.945831298828,2.0,,2140.10327148438,0.400000005960464,0.0,0.0,,,1840.65600585938,,,0.0,13.0,,863.8642578125,,,,,1.82985210418701,,20.2299995422363,4.58729219436646,0.0,,,0.0,,,7.72361469268799,4.29719686508179,0.0,,0.952529728412628,4.60906076431274,48.0,,,0.0,0.0,4.39026069641113,,0.272165536880493,3.34344482421875,0.5,,0.0,2.00613451004028,,2.35571956634521,,5.11154460906982,,2.69851565361023,1.30466866493225,,11.2083024978638,0.0,,,3.27736973762512,0.69780433177948,5.6815013885498,0.111111111938953,,
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.867011725902557,7.21157789230347,0.16666667163372,0.0,0.0,23.2806129455566,-0.373398035764694,4.86746454238892,0.512891709804535,0.0,0.0,0.0,0.0,8.02469158172607,0.00934505928307772,2.70314836502075,0.0,0.0,0.5,4.6094183921814,-0.103439927101135,1.76588320732117,1062.09997558594,0.407229274511337,0.0371392406523228,1.0,0.955172955989838,0.510164797306061,566.0,2.0,0.407919257879257,0.16666667163372,0.567346453666687,2.0,0.0,0.547409534454346,0.857142865657806,0.0,1966.0,0.496193736791611,0.0,0.0,1.0,0.0,2.0,0.943347632884979,0.0,6.0,0.0,1.37877488136292,13.4611682891846,0.0,4.34648895263672,1.0,0.0,7.0,6.0,0.0,0.0,5.75488758087158,0.0,0.0,0.0,1.83852887153625,0.0,0.0,0.0,0.0,0.0,0.180165395140648,0.0,0.0,0.0,0.0,0.362099081277847,0.0,0.0,2.0,0.105062037706375,0.0,3.0,0.0,0.0,0.0,0.0,0.844549596309662,0.0,0.512992799282074,46.7760009765625,1.26753270626068,35.0205078125,2.0,0.0,0.0,1342.4404296875,6.60259008407593,58.5799865722656,0.0,0.0,1614.43933105469,1.60789358615875,0.0,72.014289855957,0.0,0.0,56.5101928710938,0.0,0.0,2160.51586914062,0.461538463830948,1.0,0.25,0.0,0.0,2147.04028320312,0.0,0.0,5.0,45.0,0.0,1825.26159667969,0.0,0.0,0.0,0.0,2.95671677589417,0.0,26.2999992370605,2.85223865509033,0.0,1.0,0.0,1.0,0.0,1.0,20.8948230743408,3.14197707176208,0.0,0.0,4.02894496917725,12.2071371078491,146.0,0.0,0.0,0.455341815948486,0.0,12.9704914093018,0.0,1.49606931209564,10.2948322296143,0.200000002980232,0.0,0.340206921100616,8.00644397735596,0.0,6.66667222976685,0.0,6.09323167800903,0.0,9.74153327941895,4.7119140625,0.0,15.0352993011475,1.22957634925842,0.0,0.0,12.9002256393433,3.28653883934021,8.0116662979126,1.83006012439728,0.0,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,,0.0,0.28016585111618,2.11989951133728,0.0,,,9.09090900421143,-0.125993624329567,1.32718670368195,0.0,,,0.0,,4.79289960861206,-0.0198973249644041,0.809286773204803,,0.0,0.16666667163372,2.84444451332092,0.0195649471133947,0.484410911798477,331.019989013672,0.0,-0.00275255111046135,1.0,0.197141528129578,0.0277777779847383,125.0,1.0,0.0960278660058975,0.0,0.027377737686038,0.0,0.0,0.0,1.0,0.0,170.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.117851130664349,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.164266422390938,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.922600448131561,,0.0,12.5489377975464,1.59817707538605,11.9962759017944,0.0,,0.0,487.621490478516,0.471404522657394,14.3283681869507,,0.0,523.408508300781,0.0,,13.3283681869507,,0.0,8.99627590179443,4.0,,625.609985351562,0.5,1.0,0.0,,,530.844543457031,,,2.0,12.0,,312.119781494141,,,,,0.277074754238129,,26.2999992370605,0.298623740673065,0.0,,,1.0,,,8.10444831848145,0.260885655879974,0.0,,0.40824830532074,5.36370325088501,48.0,,,0.0,0.0,4.08367490768433,,0.0,3.24060010910034,5.92675113677979,,0.0,0.925812005996704,,2.33665585517883,,7.00378656387329,,1.17459428310394,1.69104409217834,,6.41035461425781,0.0,,,1.19574868679047,0.971404492855072,3.54565072059631,0.554737865924835,,
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,,0.0,0.0771452113986015,3.72672653198242,0.0,,,10.5155553817749,-0.00887974072247744,2.70170378684998,0.0,,,0.0,,5.18559551239014,-0.0229436829686165,1.83167719841003,0.0,0.0,0.0,2.75,-0.00665261410176754,1.21447062492371,443.019989013672,0.0,-0.000131152934045531,0.0,0.575298309326172,0.0641500279307365,183.0,0.0,0.32354336977005,0.0,0.0556251294910908,0.0,0.0,0.0,1.0,0.0,307.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,12.0,,0.117851130664349,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.80735492706299,,0.0,,0.377535700798035,0.0,,,0.0,,0.0,0.0,0.0,,,0.0589993596076965,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.56328946352005,0.0,0.0,20.9022216796875,0.0,20.8959693908691,0.0,,0.0,1068.56359863281,0.0,26.3433246612549,,0.0,1207.08374023438,0.0,,26.0075092315674,,0.0,18.6679382324219,10.0,,1542.42736816406,0.5,0.0,0.0,,,1419.36779785156,0.0,0.0,0.0,18.0,,1030.66931152344,,,0.0,,0.800647616386414,,36.2799987792969,0.995038092136383,0.0,,,0.0,0.0,,9.80311870574951,1.05126786231995,0.0,,0.52578341960907,6.87700986862183,68.0,,,0.0,0.0,5.65529680252075,,0.19245009124279,4.78679990768433,13.9952611923218,,0.0,1.54151904582977,,3.70480060577393,0.0,8.07939052581787,,2.28553605079651,2.8459792137146,0.0,8.04886054992676,0.0,,,2.983478307724,1.33883595466614,5.04247331619263,0.916116058826447,,
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,0.0834003686904907,1.43071353435516,0.0,0.0,0.0,6.0,-0.0336307436227798,0.761667251586914,0.0,0.0,0.0,0.0,0.0,5.0,-0.00744553282856941,0.361803412437439,0.0,0.0,0.0,5.33333349227905,-0.000603174441494048,0.111803397536278,259.010009765625,0.0,-2.04316365852719e-05,4.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.879993557929993,0.0,0.0,6.77446889877319,1.80720400810242,5.33209180831909,0.0,0.0,0.0,189.199462890625,0.0,4.33209180831909,0.0,0.0,166.870544433594,0.0,0.0,3.33209204673767,0.0,0.0,2.33209204673767,0.0,0.0,130.953964233398,0.400000005960464,0.0,0.0,0.0,0.0,90.0571594238281,0.0,0.0,2.0,3.0,0.0,50.9433059692383,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.96540641784668,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,4.2756404876709,0.0,0.0,0.0,0.0,0.0,2.52333450317383,0.0,0.0,1.0
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,,0.0,0.079175665974617,1.55155122280121,0.0,,,6.125,-0.0237016510218382,0.870005071163177,0.0,,,0.0,,2.51999998092651,-0.00582321966066957,0.462780326604843,0.0,0.0,0.0,1.79999995231628,-0.00221608229912817,0.294961512088776,140.020004272461,0.0,-0.0284998025745153,0.0,0.0530730411410332,0.0277777779847383,58.0,0.0,0.0,0.0,0.0265365205705166,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,1.0,,0.15921913087368,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.54206246137619,0.0,0.0,9.86203193664551,0.0,8.74797058105469,0.0,,0.0,313.070739746094,0.0,11.4959411621094,,0.0,332.325347900391,0.0,,8.49594116210938,,0.0,2.74797034263611,4.0,,391.3623046875,0.400000005960464,0.0,0.0,,,256.517669677734,,,0.0,7.0,,62.6226692199707,,,,,0.183850407600403,,26.0200004577637,0.144998252391815,0.0,,,0.0,0.0,,5.98312759399414,0.148142129182816,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,0.0,5.65685415267944,,0.760079681873322,1.30473780632019,,4.26471567153931,0.0,,,1.13807117938995,0.333333343267441,2.29902458190918,0.0,,
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,0.0,0.0,0.375927805900574,1.09522819519043,0.0,0.0,0.0,8.0,-0.205221518874168,0.502274751663208,0.0,0.0,0.0,0.200000002980232,0.0,5.14285707473755,-0.00877491198480129,0.205161347985268,0.0,0.0,0.816496610641479,5.0,0.0888329669833183,0.0866528823971748,169.029998779297,0.0,-0.104447320103645,2.0,0.0186339002102613,0.0,63.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,76.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.783368706703186,0.0,0.0,10.3234071731567,1.10520946979523,8.32836818695068,0.0,0.0,0.0,224.373260498047,0.5,9.10283660888672,0.0,0.0,211.702728271484,0.0,0.0,7.77074480056763,0.0,0.0,4.66418409347534,0.0,0.0,201.816757202148,0.5,2.0,0.0,0.0,0.0,161.382522583008,0.0,0.0,2.0,6.0,0.0,104.007804870605,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,46.5299987792969,0.0481125228106976,0.0,0.0,0.0,1.0,0.0,1.0,6.40577745437622,0.0277686323970556,0.0,0.0,0.288675129413605,3.80806040763855,28.0,0.0,0.0,0.0,0.0,2.65564846992493,0.0,0.0,1.74740028381348,1.31037068367004,0.0,0.0,0.492799282073975,0.0,0.75670999288559,0.0,1.65096366405487,0.0,0.348461717367172,0.492799282073975,0.0,4.46238088607788,0.0,0.0,0.0,0.288675129413605,0.144337564706802,2.21007466316223,0.0,0.0,1.0
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,,0.0,0.414049416780472,1.98358631134033,0.0,,,10.0833330154419,-0.00516444118693471,1.24375927448273,0.0,,,0.0,,3.3950617313385,-0.201399818062782,0.621879637241364,0.0,0.0,0.0,1.5625,-0.0999318137764931,0.310939818620682,64.0599975585938,0.0,-1.27584589790786e-05,0.0,0.108594909310341,0.015625,102.0,0.0,0.0157478805631399,0.0,0.0385495722293854,0.0,0.0,0.0,0.25,0.0,174.0,0.0,0.0,,0.0,0.0,0.0,0.0370370373129845,,6.0,,0.222222223877907,9.12546539306641,0.0,0.0,0.0,0.0,5.0,6.0,0.0,,4.58496236801147,,1.0,,0.308396577835083,0.0,,,0.0,,0.0,0.0,0.0,,,0.0629915222525597,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.467355996370316,0.0,0.0,19.8702087402344,0.0,15.0751104354858,0.0,0.0,0.0,362.83056640625,0.0,24.1502208709717,,0.0,420.418487548828,0.0,,34.8477058410645,,0.0,22.7725963592529,0.0,0.0,583.166259765625,0.200000002980232,0.0,0.0,,,559.621826171875,0.0,0.0,0.0,21.0,,268.025238037109,0.0,,0.0,0.0,0.560362696647644,0.0,26.0200004577637,0.534441113471985,0.0,,,0.0,0.0,0.0,9.46410179138184,0.540015280246735,0.0,,1.15470051765442,5.46410179138184,60.0,,,0.0,0.0,5.154700756073,,0.666666686534882,4.97606754302979,0.0,,0.0,3.64273452758789,0.0,2.87293410301208,0.0,0.0,,4.97606754302979,1.65868926048279,0.0,5.46717262268066,0.0,,,7.01965713500977,0.829344630241394,2.73358631134033,0.222222223877907,,0.0
-InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,0.0,0.0,0.0,0.486093074083328,4.09546566009521,0.0,0.0,0.0,18.0,-0.320739209651947,2.980877161026,0.0,0.0,0.0,0.75,0.0,7.55555534362793,0.322858929634094,1.98870313167572,0.0,0.0,0.0,3.52617073059082,-0.462005227804184,1.04142224788666,850.059997558594,0.0,0.231220871210098,3.0,0.453880071640015,0.0125000001862645,-359738400.0,0.0,0.171187862753868,0.0,0.0267489869147539,1.0,0.0,0.0,999.0009765625,0.0,17000000512.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0481125228106976,0.0,1.0,0.0,0.206136032938957,2.67269611358643,3.0,3.03934264183044,1.0,0.0,0.0,0.0,1.0,0.0,5.16992521286011,0.0,0.0,0.0,0.659630239009857,0.0,0.0,0.0,0.0,0.0,0.0510310381650925,0.0,0.0,0.0,0.0,0.247892439365387,0.0,0.0,3.0,0.0462905988097191,0.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.577757060527802,23.7071685791016,4.24663543701172,18.6610164642334,1.0,0.0,0.0,1055.51342773438,3.15771293640137,27.570405960083,0.0,0.0,1219.2236328125,1.04004192352295,0.0,34.3180313110352,0.0,0.0,36.7520942687988,0.0,0.0,1722.32165527344,0.999000012874603,3.0,0.0,0.0,0.0,1936.02697753906,0.0,2.0,2.0,30.0,0.0,1564.65380859375,0.0,0.0,0.0,0.0,1.64073133468628,0.0,85.0800018310547,2.16964840888977,0.5,0.0,0.0,1.0,0.0,0.0,13.0520420074463,2.17092943191528,0.0,0.0,1.35082602500916,7.98443508148193,82.0,0.0,0.0,0.0680413842201233,0.0,6.93076658248901,0.0,0.70412415266037,5.66903686523438,2.40685200691223,0.0,0.144337564706802,3.80339860916138,0.0,5.07322406768799,0.0,5.3810887336731,0.0,7.1724853515625,2.9848895072937,0.0,9.73301696777344,2.14913988113403,0.0,0.0,8.82788944244385,1.8570864200592,5.47358846664429,0.72409725189209,0.0,1.0
-InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.0,,0.0,0.161042869091034,4.59571695327759,0.0,,,13.4320983886719,-0.0528305321931839,2.93417930603027,0.0,,,0.16666667163372,,5.76000022888184,0.00984272826462984,1.98592627048492,0.0,0.0,0.0,3.48444437980652,-0.00551478983834386,1.38129711151123,512.039978027344,0.0,-0.060113862156868,1.0,0.715536236763,0.0481125228106976,230.0,2.0,0.338123261928558,0.0,0.110091738402843,0.0,0.0,0.0,1.0,0.0,520.0,0.0,0.0,,0.0,0.0,0.0,0.136082768440247,,10.0,,0.368390560150146,5.28649950027466,1.0,0.0,0.0,0.0,,6.0,0.0,,5.08746290206909,,0.0,,0.711188077926636,0.0,,,0.0,,0.0,0.0,0.0,,,0.0527046285569668,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.669970214366913,0.0,0.0,33.9744453430176,0.0,22.5676593780518,0.0,0.0,0.0,1132.21166992188,0.0,34.1353187561035,,0.0,1292.93566894531,0.0,,33.7994995117188,,0.0,27.1353168487549,6.0,0.0,1726.32922363281,0.5,0.0,0.0,,,1621.61083984375,0.0,0.0,0.0,24.0,,1218.66540527344,,,0.0,,1.06082081794739,,40.4599990844727,1.2750768661499,0.0,,,0.0,0.0,,12.4138488769531,1.54211413860321,0.0,,1.3820880651474,8.05855083465576,86.0,,,0.0,0.0,7.54687786102295,,0.235702261328697,5.85482692718506,6.12024211883545,,0.0,2.69551730155945,,4.34612703323364,0.0,16.2881202697754,,3.45888185501099,3.84638571739197,0.0,10.3334226608276,0.0,,,5.30639123916626,2.10235977172852,5.76428174972534,1.15802001953125,,2.0
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.119859524071217,2.74578189849854,0.0,0.0,0.0,10.0,-0.0240960605442524,1.61833775043488,0.0,0.0,0.0,0.0,0.0,7.11111116409302,-0.0320906601846218,0.872890949249268,0.0,0.0,0.0,7.0,-0.00358918169513345,0.571114242076874,639.010009765625,0.0,-0.000155325047671795,6.0,0.239276692271233,0.0,105.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,1.0,0.0,149.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.893703460693359,0.0,0.125,10.7744693756104,3.65134453773499,9.33209228515625,0.0,0.0,0.0,418.973693847656,0.5,9.66418361663818,0.0,0.0,403.010223388672,0.0,0.0,8.66418361663818,0.0,0.0,7.66418409347534,0.0,0.0,393.732330322266,0.5,0.0,0.0,0.0,0.0,339.317077636719,0.0,0.0,2.0,8.0,0.0,278.776824951172,0.0,0.0,0.0,0.0,0.144337564706802,0.0,17.0699996948242,0.153093114495277,0.0,0.0,0.0,0.0,0.0,0.0,7.81999111175537,0.174230858683586,0.0,0.0,0.288675129413605,4.80806064605713,36.0,0.0,0.0,0.0,0.0,3.38962864875793,0.0,0.0,2.10095357894897,6.12046384811401,0.0,0.0,0.40824830532074,0.0,1.24950933456421,0.0,3.30192732810974,0.0,0.433012694120407,0.901047587394714,0.0,7.15088891983032,0.0,0.0,0.0,0.492799282073975,0.27629292011261,4.32544469833374,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,1.57714867591858,14.4987983703613,0.117851130664349,0.0,0.0,42.7376289367676,-0.595368981361389,9.67719078063965,0.269225835800171,0.0,0.0,3.47503423690796,0.0,17.6399993896484,-0.0931890979409218,7.09108352661133,0.0,0.0,5.69205045700073,11.2753019332886,-0.405393540859222,4.05721950531006,8786.1396484375,0.116153903305531,0.444290906190872,5.0,2.88252711296082,0.216755107045174,1539.0,0.0,1.51149070262909,0.20412415266037,0.337295293807983,3.0,0.0,0.492799282073975,0.583333313465118,0.0,9479.0,0.246399641036987,0.0,0.0,0.0,0.0,4.0,0.515291273593903,0.0,10.0,0.0,0.922935426235199,10.5487842559814,16.0,9.7392635345459,2.0,0.0,0.0,0.0,0.0,0.0,6.64385604858398,0.0,1.0,0.0,2.96679353713989,0.0,0.0,0.0,0.0,0.0,0.260422736406326,0.0,0.0,0.0,0.0,0.368632912635803,0.0,1.42467141151428,2.0,0.0364788621664047,0.0,5.0,0.0,0.0,0.0,0.0,0.830739080905914,0.0,1.04443967342377,60.4280853271484,10.0068845748901,59.1438407897949,10.0,0.0,0.0,3426.56909179688,9.04870414733887,91.0571899414062,0.0,0.0,4018.89721679688,3.68286108970642,0.0,99.3896560668945,0.0,0.0,117.581680297852,0.0,0.0,5601.2978515625,0.368421047925949,2.0,1.26253235340118,0.0,0.0,6115.05078125,0.0,0.0,5.0,85.0,0.0,6469.96630859375,0.0,0.0,0.0,0.0,4.62308788299561,0.0,52.5999984741211,6.98407697677612,0.0,0.0,0.0,10.0,0.0,5.0,37.0703392028809,7.70030403137207,0.0,0.0,6.00155115127563,23.2954025268555,266.0,0.0,0.0,0.609789371490479,0.0,23.3534145355225,0.0,1.11297833919525,17.3066139221191,20.6013145446777,0.0,0.131445854902267,10.4166202545166,0.0,15.0360908508301,0.0,26.9369201660156,0.0,19.2524585723877,9.16255855560303,0.0,29.2009086608887,10.2827682495117,0.0,0.0,24.3240127563477,7.75274085998535,17.0175914764404,4.48212814331055,0.0,6.0
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,0.0,0.0,0.426843076944351,8.67601680755615,0.0,0.0,0.0,22.2040824890137,-0.146236464381218,4.16231918334961,0.0,0.0,0.0,9.99999971718069e-10,0.0,6.25,-0.164087653160095,0.0,0.0,0.0,0.0,9.67901229858398,0.096902571618557,0.0,628.090026855469,0.0,0.0,0.0,0.0,0.0,-2064771072.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,999.0009765625,0.0,80000000000.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,4.78086137771606,0.0,0.0,0.0,0.0,0.0,0.952538251876831,0.0,0.0,0.0,0.0,3.6535382270813,0.0,0.0,0.0,2.2433910369873,0.0,4.0,0.0,0.0,0.0,0.0,,0.0,4.76220293421648e-06,65.5999298095703,0.0,26.3746089935303,0.0,0.0,0.0,1027.05688476562,0.0,83.9794998168945,0.0,0.0,1098.83435058594,0.000425463658757508,0.0,59.0127639770508,0.0,0.0,0.0,0.0,0.0,1452.37145996094,0.999000012874603,0.0,6.00000021222513e-06,0.0,0.0,865.379821777344,0.0,0.0,6.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,7.94174385070801,0.0,40.4599990844727,2.54448986053467,0.0,6.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,5.0,6.5,76.0,0.0,0.0,1.0,0.0,9.0,0.0,4.5,4.5,0.0,0.0,3.0,9.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,14.1977872848511,0.0,0.0,0.0,0.0,0.0,6.34889364242554,0.0,0.0,2.0
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,,0.0,0.209698066115379,3.71725249290466,0.0,,,13.4320983886719,-0.0465331822633743,2.35537528991699,0.0,,,0.5,,6.25,-0.0668845921754837,1.44989538192749,0.0,0.0,0.5,3.72889423370361,-0.0452144332230091,0.975395083427429,404.049987792969,0.0,0.0533210411667824,0.0,0.408461213111877,0.0555555559694767,255.0,0.0,0.200819447636604,0.0,0.0666000992059708,0.0,0.0,0.0,0.800000011920929,0.0,538.0,0.0,0.0,,0.0,0.0,0.0,0.16666667163372,,12.0,,0.249296993017197,2.10257887840271,0.0,0.0,,0.0,,4.0,0.0,,5.08746290206909,,0.0,,0.417766720056534,0.0,,,0.0,,0.0,0.0,0.0,,,0.0259728021919727,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.868154108524323,0.0,0.0,27.3961486816406,0.0,21.8890380859375,0.0,,0.0,911.908203125,0.0,31.0028667449951,,0.0,1031.66455078125,0.0,,30.4460468292236,,0.0,24.8255977630615,8.0,,1341.6640625,0.444444447755814,0.0,0.0,,,1241.10119628906,,0.0,0.0,23.0,,951.216979980469,,,0.0,,0.648405492305756,,43.3699989318848,0.692980468273163,0.0,,,0.0,0.0,,12.2507123947144,0.735280394554138,0.0,,1.12888205051422,8.16470336914062,84.0,,,0.0,0.0,7.3140082359314,,0.20412415266037,5.59568738937378,8.5731258392334,,0.0,2.23192000389099,,4.39962244033813,0.0,11.7915306091309,,3.14892601966858,3.56419587135315,,9.42465400695801,0.0,,,4.09240627288818,2.04442381858826,5.21266746520996,1.28978502750397,,
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,0.0,0.0,0.0797122344374657,1.5917249917984,0.0,0.0,0.0,7.0,-0.0302930995821953,0.856517195701599,0.0,0.0,0.0,0.0,0.0,4.16666650772095,-0.00931228045374155,0.413617253303528,0.0,0.0,0.0,3.83999991416931,-0.000220820147660561,0.117851130664349,282.010009765625,0.0,-2.96745365631068e-05,2.0,0.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,50.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.80735492706299,0.0,0.0,0.0,0.105409257113934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.924959719181061,0.0,0.200000002980232,7.77446889877319,2.80396580696106,6.33209180831909,1.0,0.0,0.0,262.653900146484,0.816496610641479,6.66418409347534,0.0,0.0,245.887252807617,0.0,0.0,5.66418409347534,0.0,0.0,3.33209204673767,0.0,0.0,231.756607055664,0.400000005960464,1.0,0.0,0.0,0.0,171.465881347656,0.0,0.0,1.0,5.0,0.0,91.2363204956055,0.0,0.0,0.0,0.0,0.149071201682091,0.0,20.2299995422363,0.127240225672722,0.0,0.0,0.0,1.0,0.0,0.0,5.69867038726807,0.0527046285569668,0.0,0.0,0.288675129413605,3.30806040763855,24.0,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,1.47839784622192,1.65096366405487,0.0,0.0,0.492799282073975,0.0,0.696923434734344,0.0,2.38110160827637,0.0,0.40824830532074,0.20412415266037,0.0,4.7232346534729,0.0,0.0,0.0,0.20412415266037,0.0,2.61513566970825,0.0,0.0,1.0
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,0.0,0.0,0.240552440285683,3.48528957366943,0.0,0.0,0.0,9.09090900421143,-0.0794284120202065,2.99183368682861,0.0,0.0,0.0,0.0,0.0,3.1640625,-0.0548325553536415,1.46068716049194,0.0,0.0,0.0,1.60000002384186,-0.0143004897981882,0.712728679180145,11.0600004196167,0.0,0.00198118202388287,0.0,0.30645540356636,0.0139754246920347,89.0,0.0,0.0718736127018929,0.0,0.0792332142591476,0.0,0.0,0.0,0.666666686534882,0.0,140.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0453609228134155,0.0,3.0,0.0,0.226804599165916,6.08364343643188,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.678756296634674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.304461508989334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.540101170539856,0.0,0.0,49.923755645752,0.0,21.0910568237305,0.0,0.0,0.0,876.019409179688,0.0,36.8308143615723,0.0,0.0,995.768615722656,0.0,0.0,68.5156402587891,0.0,0.0,50.1002349853516,0.0,0.0,1345.72985839844,0.400000005960464,2.0,0.0,0.0,0.0,1222.97680664062,0.0,0.0,0.0,17.0,0.0,548.621520996094,0.0,0.0,1.0,0.0,1.91557288169861,0.0,12.8900003433228,2.25116658210754,0.0,5.0,0.0,0.0,0.0,0.0,8.59385776519775,2.70375323295593,0.0,0.0,1.04875481128693,5.03658103942871,54.0,0.0,0.0,0.0,0.0,4.76762008666992,0.0,0.494387745857239,4.19739627838135,0.0,0.0,0.0,2.88704609870911,0.0,2.53098058700562,0.0,0.0,0.0,3.69016051292419,1.52339267730713,0.0,8.61668109893799,0.0,0.0,0.0,5.03910875320435,0.753461480140686,4.28194713592529,0.181443691253662,0.0,0.0
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,3.97065567970276,0.0,0.0,0.0,13.0,-0.0120891109108925,2.55767750740051,0.0,0.0,0.0,0.0,0.0,12.0,-0.00252518872730434,1.63177442550659,0.0,0.0,0.0,12.0,-0.000196016044355929,1.02883875370026,1365.01000976562,0.0,-6.19201682638959e-06,11.0,0.639110505580902,0.0,216.0,0.0,0.389419376850128,0.0,0.0,0.0,0.0,0.0,1.0,0.0,364.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.846763730049133,0.0,0.0,13.3599882125854,2.24067330360413,12.1661853790283,0.0,0.0,0.0,614.430541992188,0.0,11.1661853790283,0.0,0.0,587.484558105469,0.0,0.0,10.1661853790283,0.0,0.0,9.16618537902832,0.0,0.0,544.780700683594,0.5,0.0,0.0,0.0,0.0,494.304351806641,0.0,0.0,2.0,10.0,0.0,440.006530761719,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.77817440032959,0.0,0.0,0.0,0.0,6.41421365737915,46.0,0.0,0.0,0.0,0.0,4.1819806098938,0.0,0.0,2.70710682868958,17.1586456298828,0.0,0.0,0.0,0.0,1.73743689060211,0.0,0.0,0.0,0.0,1.10355341434479,0.0,9.35552501678467,0.0,0.0,0.0,0.0,0.691941738128662,6.11535501480103,0.426776707172394,0.0,0.0
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,,0.0,0.27363920211792,2.75256586074829,0.0,,,9.09090900421143,-0.101181469857693,1.94393134117126,0.0,,,0.0,,3.59999990463257,-0.0620768368244171,0.993140041828156,0.0,0.0,0.333333343267441,1.9753086566925,0.0183037575334311,0.633584558963776,179.039993286133,0.0,-0.0308779813349247,0.0,0.263694375753403,0.020833333954215,97.0,0.0,0.0643035173416138,0.0,0.0650676786899567,0.0,0.0,0.0,1.0,0.0,148.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,6.0,,0.205950379371643,3.30192732810974,0.0,0.0,,0.0,,4.0,0.0,,4.45943164825439,,0.0,,0.450802117586136,0.0,,,0.0,,0.0,0.0,0.0,,,0.122357375919819,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.932828068733215,0.0,0.0,27.9744453430176,0.577350258827209,15.8997507095337,0.0,,0.0,626.899536132812,1.20855021476746,24.1353168487549,,0.0,697.917297363281,0.0,,32.6225395202637,,0.0,19.7637214660645,2.0,,909.876647949219,0.5,0.0,0.0,,,799.546203613281,,0.0,0.0,15.0,,404.024444580078,,,0.0,,0.968455731868744,,29.4599990844727,0.841096341609955,0.0,,,0.0,0.0,,8.43072128295898,0.9914710521698,0.0,,0.873773455619812,5.14706563949585,52.0,,,0.0,0.0,4.57158422470093,,0.284517794847488,3.71862435340881,0.333333343267441,,0.0,2.09372901916504,,2.52238631248474,0.0,5.65685415267944,,2.48133158683777,1.8050400018692,0.0,7.27794933319092,0.0,,,3.43489599227905,0.862070739269257,3.62457323074341,0.228962242603302,,
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,0.0,0.0,0.452416032552719,2.11317276954651,0.0,0.0,0.0,11.0,-0.276787459850311,1.01341319084167,0.0,0.0,0.0,0.0,0.0,6.69421482086182,0.0146207818761468,0.460827320814133,0.0,0.0,0.63245552778244,6.40000009536743,0.125734999775887,0.21334744989872,466.029998779297,0.0,-0.169114828109741,3.0,0.0917870253324509,0.0,124.0,1.0,0.0519075803458691,0.0,0.0,0.0,0.0,0.0,1.0,0.0,194.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.45943164825439,0.0,0.0,0.0,0.218443363904953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0294627826660872,0.0,0.333333343267441,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.921782612800598,0.0,0.595275402069092,13.3234071731567,2.27727842330933,11.6604595184326,0.0,0.0,0.0,392.719024658203,2.55426740646362,13.434928894043,0.0,0.0,383.820404052734,0.0,0.0,12.434928894043,0.0,0.0,7.99627590179443,0.0,0.0,401.39501953125,0.5,2.0,0.0,0.0,0.0,343.291046142578,0.0,0.0,5.0,10.0,0.0,251.399200439453,0.0,0.0,0.0,0.0,0.244929805397987,0.0,35.5299987792969,0.122160486876965,0.0,0.0,0.0,0.0,0.0,2.0,8.69023418426514,0.100987620651722,0.0,0.0,0.569035589694977,5.180739402771,42.0,0.0,0.0,0.0,0.0,4.07063627243042,0.0,0.235702261328697,2.65109062194824,1.65096366405487,0.0,0.0,1.20710682868958,0.0,1.22642290592194,0.0,1.66881787776947,0.0,0.617851138114929,0.742211937904358,0.0,7.05317211151123,0.0,0.0,0.0,0.603553414344788,0.429716378450394,3.58493375778198,0.278838753700256,0.0,0.0
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,0.0,0.0,0.156807482242584,5.95148086547852,0.0,0.0,0.0,8.59171581268311,-0.028880937024951,5.50599527359009,0.0,0.0,0.0,0.0,0.0,2.07939505577087,-0.0642595514655113,4.40672397613525,0.0,0.0,0.0,0.734693884849548,0.0177376549690962,2.56693148612976,652.02001953125,0.113835453987122,-0.00300090503878891,2.0,1.38414108753204,0.618691682815552,87.0,0.0,0.509052932262421,0.0,1.62499225139618,1.0,0.0,0.0,0.333333343267441,0.0,156.0,0.120281308889389,0.0,0.0,2.0,0.0,2.0,0.656556189060211,0.0,1.0,0.0,1.70795953273773,2.38110160827637,3.0,3.77976322174072,1.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,1.89839553833008,0.0,0.0,0.0,0.0,0.0,0.232725918292999,0.0,0.0,0.0,0.0,1.35089671611786,0.0,0.0,1.0,0.495471209287643,0.0,3.0,0.0,0.0,0.0,0.0,0.593759596347809,0.0,1.14471423625946,56.0325584411621,2.13982629776001,18.9847679138184,2.0,0.0,0.0,1020.95574951172,3.43414282798767,34.9695358276367,0.0,0.0,1272.05615234375,4.24264049530029,1.0,49.1483688354492,0.0,0.0,30.6069774627686,0.0,0.0,2093.296875,0.25,0.0,1.0,0.0,0.0,1635.01611328125,0.0,0.0,3.0,23.0,0.0,387.035797119141,0.0,0.0,0.0,0.0,5.27369070053101,0.0,17.0699996948242,8.7316255569458,0.0,0.0,0.0,0.0,0.0,0.0,9.14626407623291,11.5798082351685,0.0,0.0,1.93161869049072,5.41051912307739,72.0,0.0,0.0,0.246399641036987,0.0,5.93211507797241,0.0,1.57189702987671,5.80195760726929,1.0,0.0,0.582085311412811,5.8305549621582,0.0,4.22515392303467,0.0,2.94168281555176,0.0,9.18038749694824,2.56346344947815,0.0,9.44112300872803,2.37841415405273,0.0,0.0,12.0092830657959,1.39059114456177,5.51050281524658,0.55156683921814,0.0,0.0
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,0.0,0.0,0.201386258006096,2.79036498069763,0.0,0.0,0.0,6.125,-0.0879903137683868,2.16826391220093,0.0,0.0,0.0,0.0,0.0,3.11111116409302,-0.0628165900707245,1.43975079059601,0.0,0.0,0.0,1.79999995231628,0.0685847923159599,0.96167778968811,305.019989013672,0.0,-0.0143641354516149,5.0,0.399506777524948,0.0589255653321743,60.0,0.0,0.163663417100906,0.0,0.0416666679084301,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0721687823534012,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.570269167423248,0.0,0.0,52.0325584411621,0.0,14.3168592453003,1.0,0.0,0.0,427.403930664062,0.0,15.6489515304565,0.0,0.0,438.240386962891,0.0,1.0,20.8467426300049,0.0,0.0,14.3053512573242,0.0,0.0,485.792266845703,0.400000005960464,0.0,0.0,0.0,0.0,362.769256591797,0.0,0.0,2.0,7.0,0.0,144.529846191406,0.0,0.0,0.0,0.0,0.398121684789658,0.0,9.22999954223633,0.504103541374207,0.0,0.0,0.0,0.0,0.0,1.0,5.81999111175537,0.398121684789658,0.0,0.0,0.20412415266037,3.9318516254425,34.0,0.0,0.0,0.0,0.0,2.91228413581848,0.0,0.0,2.30209517478943,5.08567523956299,0.0,0.0,0.492799282073975,0.0,1.59538793563843,0.0,3.04182171821594,0.0,0.594861328601837,1.10517168045044,0.0,6.48509359359741,0.0,0.0,0.0,0.492799282073975,0.348461717367172,4.22960424423218,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.0596734099090099,0.963611364364624,0.0,0.0,0.0,4.0,-0.0337235257029533,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0038868214469403,0.0,0.0,0.0,0.0,,0.0,0.0,109.019996643066,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.944438815116882,0.0,0.5,4.71997594833374,0.0,3.69235849380493,0.0,0.0,0.0,103.269302368164,0.0,3.33237051963806,0.0,0.0,84.2656784057617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.8070449829102,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.2600002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.577350258827209,1.73205077648163,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.02456378936768,0.0,0.0,0.0,0.0,0.0,1.15262603759766,0.0,0.0,0.0
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.0,,0.0,0.0841167643666267,2.58257651329041,0.0,,,9.09090900421143,-0.0306191369891167,1.61695730686188,0.0,,,0.0,,3.59999990463257,-0.0113081112504005,0.846021771430969,0.0,0.0,0.0,2.21453285217285,1.08727454062318e-05,0.483488887548447,331.010009765625,0.0,-0.000138163653900847,0.0,0.168031319975853,0.0320750139653683,99.0,0.0,0.0784944146871567,0.0,0.0160375069826841,2.0,0.0,0.0,1.0,0.0,150.0,0.0,0.0,,0.0,1.0,1.0,0.102062076330185,,0.0,,0.0510310381650925,0.0,5.0,1.0,,1.0,,1.0,0.0,,4.45943164825439,,0.0,,0.487841844558716,0.0,,,0.0,,0.0559016987681389,,0.0,,,0.0975683629512787,0.0,0.0,0.0,0.0186339002102613,0.0,1.0,,0.0,,,0.788513362407684,0.0,0.333333343267441,11.7744693756104,3.42215824127197,11.3320922851562,0.0,,0.0,574.026794433594,0.816496610641479,15.9962759017944,,0.0,633.110595703125,1.41421353816986,,14.9962759017944,,1.0,9.66418361663818,5.0,,819.947021484375,0.5,0.0,0.0,,,696.141662597656,,,1.0,14.0,,403.102691650391,,,,,0.765472948551178,,20.2299995422363,0.707322776317596,0.0,,,0.0,0.0,,8.31999111175537,0.567142248153687,0.0,,1.19481432437897,5.16583204269409,52.0,,,0.20412415266037,0.0,4.67706823348999,,0.348461717367172,3.62157440185547,6.94562911987305,,0.102062076330185,2.34226155281067,,2.17273831367493,,3.53277564048767,,2.63822722434998,1.51341998577118,,6.41131544113159,2.62074136734009,,,2.54129409790039,0.637136876583099,3.42296552658081,0.378354996442795,,
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,0.541708528995514,3.64804720878601,0.0,0.0,0.0,16.0,-0.319130003452301,2.05512952804565,0.0,0.0,0.0,0.200000002980232,0.0,11.484375,0.159650325775146,1.00914525985718,0.0,0.0,1.26491105556488,11.324444770813,-0.0796636641025543,0.562889397144318,1129.0400390625,0.0,-0.28446838259697,8.0,0.343113034963608,0.0,288.0,0.0,0.160336509346962,0.0,0.0,0.0,0.0,0.0,0.857142865657806,0.0,590.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.200000002980232,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.760926187038422,0.0,0.0769230797886848,19.0978755950928,3.26492476463318,16.9925518035889,0.0,0.0,0.0,617.683654785156,0.63245552778244,19.5414905548096,0.0,0.0,611.20849609375,0.0,0.0,17.6567363739014,0.0,0.0,16.6567363739014,0.0,0.0,630.467590332031,0.461538463830948,2.0,0.0,0.0,0.0,587.832824707031,0.0,0.0,4.0,15.0,0.0,540.671936035156,0.0,0.0,0.0,0.0,0.16666667163372,0.0,52.5999984741211,0.159517794847488,0.0,0.0,0.0,0.0,0.0,2.0,12.2257680892944,0.146816805005074,0.0,0.0,0.577350258827209,7.70190715789795,62.0,0.0,0.0,0.0,0.0,5.77925729751587,0.0,0.0,3.75321888923645,6.99169063568115,0.0,0.0,0.816496610641479,0.0,2.34330940246582,0.0,5.05460739135742,0.0,0.813052535057068,1.63796746730804,0.0,10.2898473739624,0.0,0.0,0.0,0.977283895015717,1.03950572013855,6.01516723632812,0.47052201628685,0.0,0.0
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,,0.0,0.254161566495895,3.10200142860413,0.0,,,11.484375,-0.10690625756979,1.99508988857269,0.0,,,0.0,,5.91499996185303,-0.025341933593154,1.23905575275421,0.0,0.0,0.16666667163372,3.5,0.018451664596796,0.808323621749878,466.019989013672,0.0,-5.7871326134773e-05,0.0,0.311632305383682,0.0598527938127518,240.0,1.0,0.165967792272568,0.0,0.0404723063111305,0.0,0.0,0.0,1.0,0.0,408.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,11.0,,0.19001992046833,0.965489387512207,0.0,0.0,,0.0,,3.0,0.0,,4.90689039230347,,0.0,,0.232307806611061,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.855851531028748,0.0,0.0,16.5489387512207,0.0,16.9962768554688,0.0,,0.0,782.235107421875,0.0,21.6604595184326,,0.0,869.837524414062,0.0,,19.9925518035889,,0.0,14.3283681869507,9.0,,1089.708984375,0.5,1.0,0.0,,,954.265075683594,,,0.0,18.0,,682.738464355469,,,,,0.375571042299271,,26.2999992370605,0.420131891965866,0.0,,,1.0,0.0,,10.5102252960205,0.419675916433334,0.0,,0.61237245798111,7.38134145736694,72.0,,,0.0,0.0,6.0347375869751,,0.0,4.93508815765381,13.1246004104614,,0.0,1.30585181713104,,3.76968121528625,0.0,11.2071380615234,,1.79898548126221,3.02161502838135,,8.08999919891357,0.0,,,2.14255714416504,1.68752896785736,4.66467666625977,1.10703253746033,,
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,0.0,0.0,0.191857397556305,2.91150546073914,0.0,0.0,0.0,11.0,-0.0930832847952843,1.74419558048248,0.0,0.0,0.0,0.5,0.0,8.10000038146973,0.00166334968525916,1.05655586719513,0.0,0.0,0.0,10.0,-0.00427390495315194,0.622097790241241,674.02001953125,0.0,-0.000228688033530489,7.0,0.351501196622849,0.0,139.0,0.0,0.186048895120621,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,212.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.988197445869446,0.0,0.0,12.5489377975464,2.07099652290344,10.6641836166382,0.0,0.0,0.0,436.058807373047,0.125,11.4386529922485,0.0,0.0,418.575042724609,0.0,0.0,8.66418361663818,0.0,0.0,7.66418409347534,0.0,0.0,397.980804443359,0.444444447755814,1.0,0.0,0.0,0.0,334.842498779297,0.0,0.0,1.0,8.0,0.0,282.629791259766,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,37.2999992370605,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,0.0,8.52709770202637,0.0228217728435993,0.0,0.0,0.40824830532074,5.27005577087402,40.0,0.0,0.0,0.0,0.0,3.95028901100159,0.0,0.0,2.13502788543701,9.33325862884521,0.0,0.0,0.288675129413605,0.0,1.33291590213776,0.0,2.07099652290344,0.0,0.20412415266037,0.817513883113861,0.0,7.30520915985107,0.0,0.0,0.0,0.144337564706802,0.489681273698807,4.48839092254639,0.283756941556931,0.0,1.0
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.136016860604286,2.05929589271545,0.0,0.0,0.0,5.14285707473755,-0.0657647103071213,1.24509978294373,0.0,0.0,0.0,0.0,0.0,2.34375,-0.0698919892311096,0.797693967819214,0.0,0.0,0.0,1.5,0.0654624551534653,0.48041707277298,319.019989013672,0.0,0.00218581408262253,3.0,0.102062076330185,0.0510310381650925,45.0,0.0,0.0,0.0,0.0510310381650925,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.102062076330185,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.392229288816452,0.0,0.0,7.71997594833374,1.04004192352295,7.66474103927612,1.0,0.0,0.0,311.625305175781,1.0,8.83092594146729,0.0,0.0,321.555725097656,0.0,0.0,5.52617311477661,0.0,0.0,1.0,0.0,0.0,356.160491943359,0.25,0.0,0.0,0.0,0.0,213.625366210938,0.0,0.0,4.0,5.0,0.0,36.9691848754883,0.0,0.0,0.0,0.0,0.246399641036987,0.0,24.0599994659424,0.246399641036987,0.333333343267441,0.0,0.0,0.0,2.0,0.0,5.11288404464722,0.20412415266037,0.0,0.0,0.288675129413605,3.3938467502594,30.0,0.0,0.0,0.0,0.0,2.74318218231201,0.0,0.0,1.89384686946869,1.65096366405487,0.0,0.0,0.40824830532074,0.0,1.30671286582947,0.0,1.65096366405487,0.0,0.433012694120407,0.901047587394714,0.0,4.69867038726807,0.0,0.0,0.0,0.40824830532074,0.20412415266037,2.83493375778198,0.0,0.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,,0.0,0.205934926867485,1.69802534580231,0.0,,,7.11111116409302,-0.100861392915249,1.0724231004715,0.0,,,0.0,,3.23966932296753,0.0023791769053787,0.58222097158432,,0.0,0.200000002980232,2.0,-0.00613918621093035,0.347453951835632,217.020004272461,0.0,-0.0500536113977432,0.0,0.117238402366638,0.0277777779847383,77.0,0.0,0.0226804614067078,0.0,0.0237628296017647,0.0,0.0,0.0,1.0,0.0,90.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.142258897423744,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,,,0.142576977610588,0.0,,,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.817613482475281,,0.0,10.5489377975464,1.15470051765442,9.99627590179443,0.0,,0.0,366.640869140625,0.63245552778244,12.3283681869507,,0.0,391.148651123047,0.0,,10.3283681869507,,0.0,4.66418409347534,4.0,,466.898284912109,0.5,0.0,0.0,,,352.550903320312,,,0.0,9.0,,137.953765869141,,,,,0.232675105333328,,29.4599990844727,0.208409935235977,0.0,,,0.0,,,6.69023466110229,0.169471442699432,0.0,,0.492799282073975,4.3256983757019,40.0,,,0.0,0.0,3.53414583206177,,0.0,2.7127788066864,3.30192732810974,,0.0,0.901047587394714,,1.73736357688904,,5.65685415267944,,0.937443673610687,1.37377345561981,,5.16486310958862,0.0,,,1.06903564929962,0.686886727809906,2.65734648704529,0.117851130664349,,
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,,0.0,0.194485813379288,3.14650988578796,0.0,,,11.484375,-0.144476518034935,2.17413783073425,0.0,,,0.0,,5.91499996185303,0.0687392055988312,1.44797933101654,0.0,0.0,0.0,2.98224854469299,-0.00953247118741274,0.912133514881134,519.02001953125,0.0,-0.0109715899452567,0.0,0.354088693857193,0.0641500279307365,194.0,0.0,0.199995040893555,0.0,0.0286887660622597,0.0,0.0,0.0,1.0,0.0,364.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,12.0,,0.117851130664349,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.90689039230347,,0.0,,0.213620916008949,0.0,,,0.0,,0.0,0.0,0.0,,,0.0430331490933895,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.76191908121109,0.0,0.0,16.1344566345215,0.0,16.8306484222412,0.0,,0.0,891.723876953125,0.0,21.2182064056396,,0.0,1008.93151855469,0.0,,21.3289241790771,,0.0,19.660737991333,10.0,,1294.48803710938,0.5,0.0,0.0,,,1241.92736816406,,0.0,0.0,20.0,,989.300842285156,,,0.0,,0.508158028125763,,20.3099994659424,0.688711643218994,0.0,,,1.0,0.0,,10.5102252960205,0.725045442581177,0.0,,0.469416111707687,7.41501474380493,72.0,,,0.0,0.0,5.86828327178955,,0.136082768440247,4.98206186294556,16.6514511108398,,0.0,1.42053985595703,,4.17620515823364,0.0,9.06131935119629,,2.54259777069092,3.17931270599365,,8.20631504058838,0.0,,,3.22885179519653,1.574538230896,4.76248216629028,1.08278274536133,,
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,0.0,0.0,0.366603791713715,2.17761993408203,0.0,0.0,0.0,7.11111116409302,-0.185292974114418,1.51993262767792,0.0,0.0,0.0,0.0,0.0,3.92000007629395,-0.176175087690353,0.966191947460175,0.0,0.0,0.16666667163372,2.38016533851624,0.261632174253464,0.556435465812683,412.029998779297,0.0,-0.0204705260694027,6.0,0.169924274086952,0.0456435456871986,81.0,0.0,0.0745110586285591,0.0,0.0322748608887196,0.0,0.0,0.0,1.0,0.0,94.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.868025302886963,0.0,0.0,10.9089260101318,0.0,10.4948320388794,0.0,0.0,0.0,370.242767333984,0.0,11.4948320388794,0.0,0.0,389.223419189453,0.0,0.0,9.10693168640137,0.0,0.0,5.99627590179443,0.0,0.0,438.845947265625,0.5,0.0,0.0,0.0,0.0,332.861877441406,0.0,0.0,6.0,8.0,0.0,168.480224609375,0.0,0.0,0.0,0.0,0.335410207509995,0.0,32.7000007629395,0.378457903862,0.0,0.0,0.0,0.0,0.0,1.0,6.52709770202637,0.264359831809998,0.0,0.0,0.20412415266037,4.43185186386108,38.0,0.0,0.0,0.0,0.0,3.29271101951599,0.0,0.0,2.42166829109192,6.67872285842896,0.0,0.0,0.433012694120407,0.0,1.88406312465668,0.0,0.0,0.0,0.654647946357727,1.30929589271545,1.0,5.54531621932983,0.0,0.0,0.0,0.637136876583099,0.492799282073975,3.34226131439209,0.246399641036987,0.0,1.0
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,0.0641189962625504,0.95710676908493,0.0,0.0,0.0,5.0,-0.035101056098938,0.5,0.0,0.0,0.0,0.0,0.0,4.0,-0.000969520420767367,0.25,0.0,0.0,0.0,4.0,0.00359972799196839,0.0,205.009994506836,0.0,0.000411349086789414,2.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.97301059961319,0.0,0.25,5.35998821258545,2.30940103530884,4.33237028121948,0.0,0.0,0.0,153.893508911133,0.0,3.33237051963806,0.0,0.0,128.948272705078,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,93.8138122558594,0.5,0.0,0.0,0.0,0.0,57.7439041137695,0.0,0.0,4.0,2.0,0.0,23.8931541442871,0.0,0.0,0.0,0.0,0.0,0.0,12.0299997329712,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,0.5,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,3.91421365737915,0.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,0.0,0.0,0.133770808577538,1.31193137168884,0.0,0.0,0.0,5.0,-0.0292726382613182,0.66992974281311,0.0,0.0,0.0,0.0,0.0,2.25,-0.066565178334713,0.0,0.0,0.0,0.0,4.0,0.0289524141699076,0.0,101.019996643066,0.0,0.0,1.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.182574182748795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.808569371700287,0.0,0.0,13.4872226715088,0.5,6.28382921218872,1.0,0.0,0.0,160.477310180664,1.0,6.61592149734497,0.0,0.0,141.305999755859,0.0,0.0,6.88372325897217,0.0,0.0,0.0,0.0,0.0,121.043785095215,0.333333343267441,0.0,0.0,0.0,0.0,48.7888107299805,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.207019671797752,0.0,20.2299995422363,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.8655641078949,0.0,0.0,0.0,0.0,0.0,2.04558110237122,0.0,0.0,1.0
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,,0.0,0.2192153185606,2.9811589717865,0.0,,,11.0769233703613,-0.110812060534954,1.77672851085663,0.0,,,0.0,,5.671875,-0.00191934884060174,1.03397011756897,0.0,0.0,0.0,3.70370364189148,0.00298407627269626,0.622426211833954,520.02001953125,0.0,0.00192814017646015,0.0,0.344237178564072,0.0277777779847383,173.0,1.0,0.163856789469719,0.0,0.0284601077437401,0.0,0.0,0.0,0.800000011920929,0.0,280.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,7.0,,0.107038088142872,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.70043992996216,,0.0,,0.394367456436157,0.0,,,0.0,,0.0,,0.0,,,0.0745356008410454,0.0,0.0,0.0,0.0,0.0,2.0,,,,,0.66597706079483,0.0,0.5,14.1344566345215,2.99836802482605,13.8306474685669,0.0,,0.0,708.262084960938,1.26491105556488,16.6644630432129,,0.0,767.863159179688,0.0,,15.6644620895386,,0.0,11.4982776641846,4.0,,945.39111328125,0.444444447755814,1.0,0.0,,,846.998413085938,,,0.0,15.0,,567.505798339844,,,,,0.660003066062927,,20.3099994659424,0.572937726974487,0.0,,,3.0,,,9.68179798126221,0.492405652999878,0.0,,0.70412415266037,6.23638200759888,58.0,,,0.0,0.0,5.16705083847046,,0.16666667163372,3.80014634132385,8.56995296478271,,0.0,1.47345280647278,,2.6363730430603,,7.17834424972534,,1.59906888008118,1.98319828510284,,7.89691400527954,0.0,,,1.68517112731934,1.29445862770081,4.13044548034668,0.737459361553192,,
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,1.0,0.0,0.0,0.09846381098032,2.67588090896606,0.0,0.0,0.0,10.0,-0.0162158533930779,1.64213347434998,0.0,0.0,0.0,0.0,0.0,9.0,-0.0282709784805775,0.984387040138245,0.0,0.0,0.0,9.14285755157471,-0.00442190608009696,0.571066737174988,586.010009765625,0.0,-0.00031278096139431,7.0,0.315416812896729,0.0,122.0,0.0,0.160533368587494,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.999926269054413,0.0,0.0,10.3599882125854,2.12520051002502,9.16618537902832,0.0,0.0,0.0,402.924194335938,0.0,8.16618537902832,0.0,0.0,380.191986083984,0.0,0.0,7.16618537902832,0.0,1.0,6.16618537902832,0.0,0.0,341.943817138672,0.444444447755814,0.0,0.0,0.0,0.0,293.960388183594,0.0,0.0,1.0,7.0,0.0,242.073608398438,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,11.2405834197998,0.0,0.0,0.0,0.0,1.20710682868958,1.0,0.0,0.0,0.0,0.728553414344788,0.0,6.8969612121582,0.0,0.0,0.0,0.0,0.426776707172394,4.28426694869995,0.239276692271233,0.0,0.0
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,0.0,0.0,0.0880997404456139,3.4376106262207,0.0,0.0,0.0,6.125,-0.0181152038276196,2.77599596977234,0.0,0.0,0.0,0.0,0.0,2.51999998092651,-0.0434028655290604,1.60095417499542,0.0,0.0,0.0,1.48760330677032,0.0181152038276196,1.09458804130554,268.019989013672,0.0,-0.000647004751954228,4.0,0.377964466810226,0.0833333358168602,54.0,0.0,0.107142858207226,0.0,0.188982233405113,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.16666667163372,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.534522473812103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.214285716414452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.372711688280106,0.0,0.0,23.4255065917969,0.0,11.9034748077393,2.0,0.0,0.0,498.044982910156,0.0,17.8069496154785,0.0,0.0,534.559753417969,0.0,0.0,23.519702911377,0.0,0.0,5.90347480773926,0.0,0.0,633.143127441406,0.25,0.0,0.0,0.0,0.0,441.573120117188,0.0,0.0,0.0,8.0,0.0,93.9672698974609,0.0,0.0,0.0,0.0,1.36202049255371,0.0,0.0,1.23035514354706,0.0,2.0,0.0,0.0,0.0,0.0,5.98312759399414,1.36202049255371,0.0,0.0,0.471404522657394,3.80453038215637,36.0,0.0,0.0,0.0,0.0,3.23902487754822,0.0,0.16666667163372,2.54033637046814,3.96540641784668,0.0,0.0,1.13807117938995,0.0,1.50166130065918,0.0,4.29827976226807,0.0,1.04044008255005,1.02437734603882,0.0,6.25091457366943,0.0,0.0,0.0,1.13807117938995,0.333333343267441,3.9591372013092,0.0833333358168602,0.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,,,0.186470657587051,2.17541480064392,0.0,,,9.09090900421143,-0.090660572052002,1.14061212539673,0.0,,,0.142857149243355,,4.13265323638916,0.0124858040362597,0.71400249004364,,0.0,0.0,3.26530623435974,-0.00854060240089893,0.431203037500381,290.029998779297,0.0,-0.0379810817539692,0.0,0.141808107495308,0.0277777779847383,115.0,0.0,0.0676819086074829,0.0,0.0248451996594667,0.0,,0.0,0.75,0.0,166.0,0.0,0.0,,0.0,0.0,,0.0833333358168602,,6.0,,0.142258897423744,0.965489387512207,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,,,0.249071195721626,0.0,,,,,0.0,,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.879456639289856,,0.0,12.9089260101318,0.894427180290222,11.9965543746948,0.0,,0.0,492.451721191406,1.14471423625946,16.0482978820801,,0.0,529.390014648438,0.0,,12.3286466598511,,0.0,9.16246128082275,4.0,,645.596069335938,0.428571432828903,1.0,0.0,,,511.763366699219,,,1.0,11.0,,331.091003417969,,,,,0.259400397539139,,52.8199996948242,0.290459334850311,0.0,,,0.0,,,8.26758480072021,0.271665543317795,0.0,,0.901047587394714,5.18154048919678,50.0,,,0.0,0.0,4.75544691085815,,0.0,2.94016623497009,3.30192732810974,,0.0,1.05047678947449,,2.23148417472839,,6.29469060897827,,1.38447082042694,1.74555850028992,,6.15104198455811,0.0,,,1.6854807138443,0.788991153240204,3.21579432487488,0.532657027244568,,
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,0.0,0.0881138369441032,2.19455361366272,0.0,0.0,0.0,7.0,-0.0356913544237614,1.30178368091583,0.0,0.0,0.0,0.0,0.0,6.0,-0.00647038081660867,0.743723392486572,0.0,0.0,0.0,6.0,0.00551068084314466,0.400891870260239,214.020004272461,0.0,0.00952977873384953,5.0,0.227284327149391,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.929753839969635,0.0,0.0,22.4255065917969,0.0,9.90347480773926,0.0,0.0,0.0,314.575714111328,0.0,8.90347480773926,0.0,0.0,283.869598388672,0.0,0.0,7.90347480773926,0.0,0.0,6.90347480773926,0.0,0.0,233.209945678711,0.5,0.0,0.0,0.0,0.0,179.773147583008,0.0,0.0,2.0,4.0,0.0,125.920036315918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,0.0,3.41421365737915,22.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,0.0,1.20710682868958,5.67623996734619,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.0,0.353553384542465,0.0,5.80332088470459,0.0,0.0,0.0,0.0,0.176776692271233,3.60356736183167,0.0,0.0,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,0.0,0.0995632782578468,1.77518904209137,0.0,0.0,0.0,6.0,-0.0247477497905493,1.22607982158661,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0502453856170177,0.188982233405113,0.0,0.0,0.0,3.0,0.0247305855154991,0.0,91.0199966430664,0.0,0.000480911694467068,1.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.58496260643005,0.0,0.0,0.0,0.267261236906052,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.556036233901978,0.0,0.0,21.4255065917969,1.15470051765442,8.90347480773926,1.0,0.0,0.0,292.715423583984,0.5,10.8552122116089,0.0,0.0,272.423522949219,0.0,0.0,15.6162281036377,0.0,0.0,2.95173740386963,0.0,0.0,248.507400512695,0.5,1.0,0.0,0.0,0.0,153.106109619141,0.0,0.0,1.0,4.0,0.0,31.3406753540039,0.0,0.0,0.0,0.0,0.492027997970581,0.0,0.0,0.214285716414452,0.0,2.0,0.0,1.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.288675129413605,2.80806040763855,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.5,0.0,0.0,0.577350258827209,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,0.0,4.83670091629028,0.0,0.0,0.0,0.0,0.0,2.60626721382141,0.0,0.0,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,0.0,0.0,0.166302517056465,1.77105140686035,0.0,0.0,0.0,6.125,-0.094686470925808,0.935352742671967,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0145000005140901,0.479801148176193,0.0,0.0,0.0,1.79999995231628,0.020989254117012,0.326788514852524,88.0299987792969,0.0,-0.0455334596335888,0.0,0.0680400133132935,0.0215165745466948,58.0,0.0,0.0,0.0,0.0340200066566467,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,0.0,0.16666667163372,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.246717259287834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.578344643115997,0.0,0.0,16.8472099304199,0.0,10.6161994934082,0.0,0.0,0.0,349.575714111328,0.0,15.1214036941528,0.0,0.0,370.606842041016,0.0,0.0,12.2243795394897,0.0,0.0,4.28382921218872,3.0,0.0,434.606781005859,0.400000005960464,2.0,0.0,0.0,0.0,286.771148681641,0.0,0.0,0.0,7.0,0.0,74.6244888305664,0.0,0.0,1.0,0.0,0.260291039943695,0.0,33.1199989318848,0.198185533285141,0.0,1.0,0.0,0.0,0.0,0.0,5.98312759399414,0.217172205448151,0.0,0.0,0.577350258827209,3.78769373893738,36.0,0.0,0.0,0.0,0.0,3.3650438785553,0.0,0.0,2.30453038215637,1.65096366405487,0.0,0.0,0.816496610641479,0.0,1.4267463684082,0.0,4.24264049530029,0.0,0.760079681873322,1.30473780632019,0.0,4.76037120819092,0.0,0.0,0.0,1.13807117938995,0.333333343267441,2.47171783447266,0.0,0.0,1.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,1.0,0.0,0.0,0.10556672513485,0.677730917930603,0.0,0.0,0.0,5.0,-0.028407771140337,0.256140977144241,0.0,0.0,0.0,0.0,0.0,4.0,-0.0412524342536926,0.0645497217774391,0.0,0.0,0.0,4.0,0.0137354787439108,0.0,80.0100021362305,0.0,0.00314136478118598,2.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.726515173912048,0.0,0.0,5.77446889877319,1.65096366405487,4.33209180831909,0.0,0.0,0.0,116.942230224609,0.0,3.33209204673767,0.0,0.0,99.5531692504883,0.0,0.0,2.33209204673767,0.0,1.0,1.33209192752838,0.0,0.0,71.633186340332,0.5,0.0,0.0,0.0,0.0,40.5281410217285,0.0,0.0,1.0,2.0,0.0,15.4492664337158,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,2.93877744674683,0.0,0.0,0.0,0.0,0.0,1.45845627784729,0.0,0.0,1.0
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,0.0,0.0,0.102226622402668,1.98894071578979,0.0,0.0,0.0,6.125,-0.0610577873885632,1.06484615802765,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.00928178243339062,0.715831577777863,0.0,0.0,0.0,1.79999995231628,0.0059094768948853,0.311291962862015,140.020004272461,0.0,-0.00524678314104676,0.0,0.146382629871368,0.0215165745466948,54.0,0.0,0.0,0.0,0.0459140762686729,0.0,0.0,0.0,0.333333343267441,0.0,61.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,4.0,0.0,0.16666667163372,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.275484442710876,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.538381934165955,0.0,0.0,16.0727424621582,1.04004192352295,10.2841081619263,0.0,0.0,0.0,392.147521972656,1.15470051765442,14.8925657272339,0.0,0.0,414.675811767578,0.0,0.0,11.0696601867676,0.0,0.0,6.90347480773926,3.0,0.0,489.950592041016,0.25,1.0,0.0,0.0,0.0,333.8896484375,0.0,0.0,1.0,7.0,0.0,116.230491638184,0.0,0.0,1.0,0.0,0.296793252229691,0.0,12.8900003433228,0.397264182567596,0.0,1.0,0.0,0.0,0.0,0.0,5.98312759399414,0.310429453849792,0.0,0.0,0.577350258827209,3.78769373893738,36.0,0.0,0.0,0.0,0.0,3.37694931030273,0.0,0.0,2.19858479499817,2.38110160827637,0.0,0.0,0.741581618785858,0.0,1.73736357688904,0.0,3.30192732810974,0.0,1.09341299533844,0.971404492855072,0.0,5.31315803527832,0.0,0.0,0.0,1.02022004127502,0.451184451580048,2.75817728042603,0.0,0.0,0.0
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,,0.0,0.160057216882706,2.1961030960083,0.0,,,11.484375,-0.0828894302248955,1.5122252702713,0.0,,,0.5,,4.88842964172363,0.0397389568388462,1.01607012748718,0.0,0.0,0.0,2.76543211936951,-0.0335560068488121,0.664100229740143,415.059997558594,0.0,0.0131756281480193,1.0,0.257945388555527,0.0492943525314331,217.0,1.0,0.127864375710487,0.0,0.0533053055405617,0.0,0.0,0.0,0.800000011920929,0.0,387.0,0.0,0.0,,0.0,0.0,0.0,0.16666667163372,,5.0,,0.235702261328697,2.18224716186523,1.0,0.0,0.0,0.0,,2.0,0.0,,4.90689039230347,,0.0,,0.147883057594299,0.0,,,0.0,,0.0,0.0,0.0,,,0.0215165745466948,0.5,0.0,1.0,0.0,0.125,0.0,,0.0,,,0.925317823886871,1.0,0.0,23.7566547393799,0.0,21.1112442016602,1.0,0.0,0.0,541.212829589844,0.0,30.3600959777832,,0.0,610.684143066406,0.0,,22.9952640533447,,0.0,20.3326797485352,4.0,0.0,783.913391113281,0.444444447755814,0.0,0.0,,,640.08740234375,1.0,0.0,1.0,19.0,,286.402221679688,,,0.0,,0.330676555633545,,12.8900003433228,0.424865543842316,0.0,,,0.0,1.0,,6.81155490875244,0.426442444324493,0.16666667163372,,0.333333343267441,4.96632671356201,76.0,,,0.0,0.0,4.08907318115234,,0.0833333358168602,3.46632647514343,4.25141477584839,,0.0,0.942809045314789,,2.85758924484253,0.0,9.28654956817627,,1.5,2.31649661064148,0.0,5.48866558074951,0.0,,,1.88561809062958,1.14011943340302,3.26449775695801,0.70412415266037,,0.0
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,,0.0,0.0558812282979488,3.79687404632568,0.0,,,9.09090900421143,-0.0179858915507793,1.73333013057709,0.0,,,0.0,,3.1640625,-0.0117854103446007,0.961430132389069,0.0,0.0,0.0,2.5,-0.00129163509700447,0.545080125331879,515.010009765625,0.0,0.00752828130498528,0.0,0.308763951063156,0.0277777779847383,99.0,1.0,0.0833333358168602,0.0,0.0263114888221025,0.0,0.0,0.0,1.0,0.0,152.0,0.0,0.0,,1.0,0.0,1.0,0.0833333358168602,,5.0,,0.125,0.333333343267441,0.0,1.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,1.40786898136139,0.0,,,0.0,,0.25,0.0,0.0,,,0.25,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,,0.0,,,0.747404158115387,0.0,1.5,11.7744693756104,3.46410155296326,11.3320922851562,0.0,,0.0,621.145935058594,1.89736664295197,16.6641845703125,,0.0,685.753173828125,3.0,,13.6641836166382,,0.0,8.33209228515625,4.0,,913.033325195312,0.5,0.0,0.0,,,717.285095214844,,,3.0,13.0,,406.163848876953,,,,,1.29831671714783,,20.2299995422363,1.22111892700195,0.0,,,0.0,0.0,,8.48312759399414,0.997958481311798,0.0,,1.7990380525589,4.99901866912842,54.0,,,0.288675129413605,0.0,5.32282114028931,,0.433012694120407,3.24060010910034,3.30192732810974,,0.144337564706802,2.27012991905212,,2.12610507011414,0.0,5.65685415267944,,2.45670580863953,1.52022004127502,,7.25661468505859,1.63299322128296,,,2.49030327796936,1.10355341434479,3.79497408866882,0.25,,
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,0.454492509365082,1.5369668006897,0.0,0.0,0.0,9.0,-0.253198981285095,0.737120270729065,0.0,0.0,0.0,0.0,0.0,6.125,-0.0359141528606415,0.38865852355957,0.0,0.0,0.63245552778244,8.0,0.155779883265495,0.147065356373787,328.029998779297,0.0,-0.159043148159981,3.0,0.0709536969661713,0.0,87.0,0.0,0.041490912437439,0.0,0.0,0.0,0.0,0.0,0.75,0.0,114.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.500768780708313,0.0,0.142857149243355,11.3234071731567,1.94416129589081,9.66045951843262,0.0,0.0,0.0,255.379318237305,0.816496610641479,10.434928894043,0.0,0.0,238.723480224609,0.0,0.0,7.10656118392944,0.0,0.0,5.99627590179443,0.0,0.0,226.814590454102,0.428571432828903,1.0,0.0,0.0,0.0,177.748413085938,0.0,0.0,5.0,6.0,0.0,141.299301147461,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,35.5299987792969,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,2.0,7.11288404464722,0.0170103460550308,0.0,0.0,0.40824830532074,4.27005577087402,32.0,0.0,0.0,0.0,0.0,3.24318218231201,0.0,0.0,1.63502776622772,1.65096366405487,0.0,0.0,0.288675129413605,0.0,0.979362547397614,0.0,0.965489387512207,0.0,0.20412415266037,0.567513883113861,0.0,5.84606504440308,0.0,0.0,0.0,0.144337564706802,0.306186228990555,2.98138046264648,0.20412415266037,0.0,0.0
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,,0.0,0.115811832249165,1.93585729598999,0.0,,,8.10000038146973,-0.0546653680503368,1.21591067314148,0.0,,,0.0,,3.40828394889832,0.0152388690039515,0.712661445140839,0.0,0.0,0.0,1.99111115932465,-0.0430179908871651,0.363393574953079,234.029998779297,0.0,0.0248599257320166,0.0,0.108950696885586,0.0277777779847383,76.0,1.0,0.034330241382122,0.0,0.0299263969063759,0.0,0.0,0.0,0.666666686534882,0.0,114.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,2.38110160827637,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,1.0,,0.2114038169384,0.0,,,0.0,,0.0,,0.25,,,0.0401936918497086,0.0,0.0,1.0,0.0,0.0,0.0,,,,,0.605573415756226,,0.0,11.4944448471069,0.0,10.6644620895386,0.0,,0.0,490.016387939453,0.0,14.3841133117676,,0.0,536.364807128906,0.0,,13.4951105117798,,0.0,10.0761938095093,4.0,,671.675048828125,0.400000005960464,1.0,0.0,,,563.707275390625,,,0.0,12.0,,292.952880859375,,,,,0.391476660966873,,70.0999984741211,0.412392318248749,0.0,,,0.0,,,7.56047773361206,0.323749840259552,0.0,,0.705118358135223,4.71521425247192,46.0,,,0.0,0.0,4.16961240768433,,0.232307806611061,3.03412985801697,3.96540641784668,,0.0,1.49826681613922,,2.33534574508667,,5.55315780639648,,2.17455840110779,1.34171581268311,,5.33396482467651,0.0,,,2.13370633125305,0.565641164779663,2.83963227272034,0.240562617778778,,
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,,0.0,0.412769913673401,3.60454678535461,0.0,,,13.0666666030884,-0.308421969413757,2.38531851768494,0.0,,,0.0,,6.55401659011841,0.188202619552612,1.75509476661682,0.0,0.0,1.0,4.57142877578735,-0.0927392691373825,0.963147819042206,814.039978027344,0.0,-0.0025418484583497,3.0,0.515406727790833,0.0320750139653683,185.0,1.0,0.23909005522728,0.0,0.0226804614067078,0.0,0.0,0.0,1.0,0.0,384.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.90689039230347,,0.0,,0.400807023048401,0.0,,,0.0,,0.0322910100221634,,0.0,,,0.0,0.0,0.5,0.0,0.0,0.0,2.0,,,,,0.58455365896225,0.0,0.16666667163372,22.9738216400146,3.33267259597778,24.5487785339355,0.0,,0.0,601.544189453125,0.400000005960464,27.720386505127,,0.0,648.765014648438,0.0,,26.6400032043457,,0.0,24.4785995483398,5.0,,797.454528808594,0.5,0.0,0.0,,,741.289367675781,,,5.0,18.0,,650.064086914062,,,,,0.62212473154068,,45.3400001525879,0.967409491539001,0.0,,,0.0,,,11.1484184265137,0.849719226360321,0.0,,1.13090085983276,7.19961881637573,68.0,,,0.176776692271233,0.0,6.01882028579712,,0.0,4.21332597732544,9.24752616882324,,0.0,1.73858118057251,,3.62441825866699,,4.14645862579346,,3.12052822113037,2.19643259048462,,9.40397262573242,0.0,,,3.08974194526672,1.21266067028046,5.55237483978271,0.667030155658722,,
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,0.159664884209633,2.23359227180481,0.0,0.0,0.0,7.0,-0.0676874592900276,0.544331073760986,0.0,0.0,0.0,0.0,0.0,3.06122446060181,-0.0312090422958136,0.544331073760986,0.0,0.0,0.0,6.0,0.0148746417835355,0.0,358.010009765625,0.0,0.00418941816315055,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.471404522657394,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.952688872814178,0.0,1.88988161087036,7.77446889877319,0.0,6.66418409347534,2.0,0.0,0.0,250.831970214844,4.61880207061768,8.32836818695068,0.0,0.0,235.709167480469,0.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,243.230606079102,0.5,0.0,0.0,0.0,0.0,147.032897949219,0.0,0.0,4.0,4.0,0.0,115.01490020752,0.0,0.0,0.0,0.0,0.272165536880493,0.0,9.22999954223633,0.544331073760986,0.0,0.0,0.0,0.0,0.0,1.0,5.86180734634399,0.136082768440247,0.0,0.0,0.816496610641479,3.12589764595032,26.0,0.0,0.0,0.0,0.0,3.02339601516724,0.0,0.0,0.942809045314789,0.0,0.0,0.0,0.471404522657394,0.0,0.942809045314789,0.0,0.0,0.0,0.942809045314789,0.0,0.0,5.56294870376587,0.0,0.0,0.0,0.235702261328697,0.0,2.78080558776855,0.0,0.0,0.0
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,0.0,0.0,0.380399882793427,2.49352622032166,0.0,0.0,0.0,11.0,-0.199464559555054,1.6868462562561,0.0,0.0,0.0,0.5,0.0,5.625,-0.108492955565453,1.06851434707642,0.0,0.0,0.0,4.44444465637207,0.192170277237892,0.632248282432556,251.039993286133,0.0,-0.0569314360618591,1.0,0.18358501791954,0.0523782782256603,-1474836480.0,0.0,0.0632261782884598,0.0,0.0370370373129845,0.0,0.0,0.0,999.0009765625,0.0,10000000000.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0721687823534012,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.19245009124279,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,20.6216793060303,0.0,11.1627397537231,0.0,0.0,0.0,384.123138427734,0.0,13.9372091293335,0.0,0.0,403.256988525391,0.0,0.0,10.2731170654297,0.0,0.0,8.32836818695068,5.0,1.0,471.110229492188,0.999000012874603,1.0,0.0,0.0,0.0,354.544067382812,0.0,0.0,3.0,9.0,0.0,213.443450927734,0.0,0.0,1.0,0.0,0.318447262048721,0.0,40.1300010681152,0.342844903469086,0.0,0.0,0.0,0.0,0.0,0.0,7.39734125137329,0.257659107446671,0.0,0.0,0.61237245798111,4.7876935005188,44.0,0.0,0.0,0.0,0.0,4.13358497619629,0.0,0.0,2.5294828414917,7.73231601715088,0.0,0.0,0.642228543758392,0.0,2.08950853347778,0.0,2.00414514541626,0.0,1.04188847541809,1.45456779003143,0.0,6.54334783554077,0.0,0.0,0.0,1.09341299533844,0.595522046089172,3.41117024421692,0.319035589694977,0.0,0.0
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,0.0,0.0903814658522606,1.48744678497314,0.0,0.0,0.0,5.0,-0.0295781865715981,0.801783740520477,0.0,0.0,0.0,0.0,0.0,4.0,0.00195493409410119,0.454568654298782,0.0,0.0,0.0,4.0,-0.0432625934481621,0.0,80.0199966430664,0.0,0.0256951116025448,3.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.60742324590683,0.0,0.0,20.4255065917969,0.0,7.90347480773926,0.0,0.0,0.0,200.150161743164,0.0,6.90347480773926,0.0,0.0,170.222457885742,0.0,0.0,5.90347480773926,0.0,0.0,8.71275329589844,0.0,0.0,121.519538879395,0.5,0.0,0.0,0.0,0.0,71.864372253418,0.0,0.0,2.0,2.0,0.0,26.7819194793701,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,4.38910722732544,0.0,0.0,0.0,0.0,0.0,2.60356736183167,0.0,0.0,0.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,,0.0,0.124826036393642,1.74582409858704,0.0,,,8.10000038146973,0.00100652617402375,1.07842814922333,0.0,,,0.944940805435181,,3.40828394889832,-0.0434985980391502,0.618550598621368,0.0,0.0,0.0,1.99111115932465,-0.0589735992252827,0.324955672025681,135.039993286133,0.0,0.0396401844918728,0.0,0.0875446274876595,0.0277777779847383,76.0,0.0,0.0258415769785643,0.0,0.0248451996594667,0.0,0.0,0.0,0.666666686534882,0.0,114.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.131445854902267,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.166367247700691,0.0,,,0.0,,0.0,,0.0,,,0.0274249538779259,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.565419733524323,0.0,0.0,12.6833953857422,0.0,11.6052093505859,0.0,,0.0,369.583862304688,0.0,15.4352073669434,,0.0,406.441741943359,0.0,,14.8783884048462,,0.0,11.3755836486816,4.0,,503.678497314453,0.400000005960464,0.0,0.0,,,411.869232177734,,,0.0,12.0,,197.748870849609,,,,,0.299661338329315,,54.3699989318848,0.301945507526398,0.0,,,0.0,0.0,,7.56047773361206,0.235652387142181,0.0,,0.705118358135223,4.71521425247192,46.0,,,0.0,0.0,4.16961240768433,,0.232307806611061,3.03412985801697,3.96540641784668,,0.0,1.49826681613922,,2.33534574508667,,4.29827976226807,,2.17455840110779,1.34171581268311,,5.02032470703125,0.0,,,2.13370633125305,0.565641164779663,2.6397123336792,0.240562617778778,,
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,2.15912199020386,0.0,0.0,0.0,8.0,-0.0234891343861818,1.13239216804504,0.0,0.0,0.0,0.0,0.0,5.14285707473755,-0.0351925380527973,0.623945474624634,0.0,0.0,0.0,7.19999980926514,-0.00172985868994147,0.301031023263931,385.010009765625,0.0,-0.00010606279829517,4.0,0.176031038165092,0.0,65.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,79.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.873985111713409,0.0,0.16666667163372,8.77446937561035,2.95573782920837,7.33209180831909,0.0,0.0,0.0,297.102661132812,0.894427180290222,7.66418409347534,0.0,0.0,277.687622070312,0.0,0.0,5.33209180831909,0.0,0.0,4.33209180831909,0.0,0.0,260.008972167969,0.5,0.0,0.0,0.0,0.0,190.214294433594,0.0,0.0,2.0,5.0,0.0,139.993743896484,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,6.40577745437622,0.0510310381650925,0.0,0.0,0.40824830532074,3.77005553245544,28.0,0.0,0.0,0.0,0.0,2.88962864875793,0.0,0.0,1.38502776622772,3.96540641784668,0.0,0.0,0.288675129413605,0.0,0.80258584022522,0.0,1.80720400810242,0.0,0.20412415266037,0.433012694120407,0.0,5.73667526245117,0.0,0.0,0.0,0.144337564706802,0.288675129413605,3.26478433609009,0.0,0.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,,0.0,0.0556336343288422,2.22850894927979,0.0,,,6.125,-0.0115326186642051,1.5802811384201,0.0,,,0.0,,2.51999998092651,-0.0274435672909021,0.710761308670044,0.0,0.0,0.0,1.48760330677032,0.0115326186642051,0.401763767004013,88.0199966430664,0.0,-0.000373249233234674,0.0,0.125988155603409,0.0277777779847383,54.0,0.0,0.0357142873108387,0.0,0.0629940778017044,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.327326834201813,0.0,,,0.0,,0.0,0.0,0.0,,,0.107142858207226,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.433594137430191,0.0,0.0,23.4255065917969,0.0,11.9034748077393,0.0,0.0,0.0,465.98779296875,0.0,17.8069496154785,,0.0,499.026611328125,0.0,,23.519702911377,,0.0,5.90347480773926,4.0,0.0,592.494567871094,0.25,0.0,0.0,,,415.419647216797,0.0,0.0,0.0,8.0,,88.9577713012695,,,0.0,,0.749118208885193,,0.0,0.541612565517426,0.0,,,0.0,0.0,,5.98312759399414,0.499412149190903,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,0.0,4.29827976226807,,1.04044008255005,1.02437734603882,0.0,5.57718801498413,0.0,,,1.13807117938995,0.333333343267441,2.96124362945557,0.0833333358168602,,
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.0834003686904907,1.07716023921967,0.0,0.0,0.0,5.0,-0.0336307398974895,0.511667251586914,0.0,0.0,0.0,0.0,0.0,4.0,-0.00744548672810197,0.15811388194561,0.0,0.0,0.0,4.0,-0.000602977932430804,0.0,176.009994506836,0.0,-2.09808786166832e-05,3.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.888073801994324,0.0,0.0,5.77446889877319,1.65096366405487,4.33209180831909,0.0,0.0,0.0,136.439117431641,0.0,3.33209204673767,0.0,0.0,115.504119873047,0.0,0.0,2.33209204673767,0.0,0.0,1.33209192752838,0.0,0.0,82.9552688598633,0.5,0.0,0.0,0.0,0.0,48.0306434631348,0.0,0.0,2.0,2.0,0.0,18.4910640716553,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,3.5685338973999,0.0,0.0,0.0,0.0,0.0,2.02333450317383,0.0,0.0,1.0
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,,0.0,0.253882646560669,1.86096978187561,0.0,,,8.10000038146973,-0.0735588893294334,1.14098691940308,0.0,,,0.655185341835022,,3.40828394889832,0.0026200816500932,0.63171923160553,0.0,0.0,0.0,1.99111115932465,-0.107116654515266,0.350392550230026,166.029998779297,0.0,0.079802118241787,0.0,0.116696782410145,0.0240562614053488,84.0,1.0,0.0175515301525593,0.0,0.0354054644703865,0.0,0.0,0.0,1.0,0.0,116.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.184195280075073,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.32192802429199,,0.0,,0.222418650984764,0.0,,,0.0,,0.0,,0.0,,,0.0215165745466948,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.775250852108002,0.0,0.0,12.3234071731567,0.0,10.9962759017944,0.0,,0.0,415.324676513672,0.0,14.6604595184326,,0.0,458.114013671875,0.0,,14.3246440887451,,0.0,9.87730598449707,3.0,,575.706665039062,0.5,1.0,0.0,,,468.027191162109,,,0.0,12.0,,210.604507446289,,,,,0.354624956846237,,57.5299987792969,0.33730536699295,0.0,,,1.0,0.0,,7.56047773361206,0.301672488451004,0.0,,0.6910440325737,4.73638200759888,46.0,,,0.0,0.0,4.06383609771729,,0.117851130664349,3.13352584838867,2.7494592666626,,0.0,1.40924251079559,,2.33458280563354,,7.30836629867554,,1.94750583171844,1.39430165290833,,5.11207675933838,0.0,,,2.06838130950928,0.830066502094269,2.70962476730347,0.144337564706802,,
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,0.119878880679607,1.24578189849854,0.0,0.0,0.0,6.0,-0.0240364763885736,0.788675129413605,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0320155173540115,0.25,0.0,0.0,0.0,3.0,-0.00395995611324906,0.0,195.009994506836,0.0,7.25067948224023e-05,2.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.69539487361908,0.0,0.25,6.77446889877319,2.30940103530884,5.33209180831909,0.0,0.0,0.0,186.413360595703,1.0,5.66418409347534,0.0,0.0,168.843612670898,0.0,0.0,4.66418409347534,0.0,0.0,1.0,0.0,0.0,154.640029907227,0.5,0.0,0.0,0.0,0.0,104.504852294922,0.0,0.0,2.0,4.0,0.0,25.5056571960449,0.0,0.0,0.0,0.0,0.20412415266037,0.0,17.0699996948242,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.288675129413605,2.80806040763855,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.5,0.0,0.0,0.577350258827209,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,0.0,4.32246208190918,0.0,0.0,0.0,0.0,0.0,2.32544445991516,0.0,0.0,0.0
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,0.0,0.0,0.351793944835663,3.61891603469849,0.0,0.0,0.0,11.0769233703613,-0.274591863155365,2.33032584190369,0.0,0.0,0.0,0.0,0.0,6.45333337783813,0.142489314079285,1.61060583591461,0.0,0.0,0.5,4.6875,0.000657619850244373,1.12576544284821,685.039978027344,0.0,-0.111529730260372,7.0,0.338345766067505,0.102062076330185,178.0,0.0,0.195825710892677,0.0,0.0456435456871986,0.0,0.0,0.0,0.800000011920929,0.0,286.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0721687823534012,0.5,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.169924274086952,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.744081616401672,0.0,0.0,22.6216793060303,0.0,16.2803840637207,1.0,0.0,0.0,627.424743652344,0.0,19.4976005554199,0.0,0.0,658.900390625,0.0,0.0,17.4268169403076,0.0,0.0,14.9445676803589,0.0,0.0,753.372436523438,0.444444447755814,0.0,0.0,0.0,0.0,644.299926757812,0.0,1.0,2.0,13.0,0.0,504.453338623047,0.0,0.0,0.0,0.0,0.299561649560928,0.0,41.8199996948242,0.410568505525589,0.0,1.0,0.0,0.0,0.0,1.0,9.51866149902344,0.437706619501114,0.0,0.0,0.492799282073975,6.3256983757019,56.0,0.0,0.0,0.0,0.0,4.98713827133179,0.0,0.0,3.51092386245728,6.93297576904297,0.0,0.0,0.777317047119141,0.0,2.66231441497803,0.0,5.20517730712891,0.0,1.17192828655243,1.98399388790131,0.0,8.46366691589355,0.0,0.0,0.0,1.39430713653564,0.865742087364197,5.31649208068848,0.569035589694977,0.0,1.0
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,,0.0,0.204925790429115,1.63936412334442,0.0,,,7.11111116409302,-0.0650073140859604,1.03218960762024,0.0,,,0.0,,3.23966932296753,-0.0019402407342568,0.570672154426575,0.0,0.0,0.0,1.70414197444916,-0.0848665088415146,0.308024615049362,124.019996643066,0.0,0.0500330813229084,0.0,0.0775078386068344,0.0277777779847383,67.0,1.0,0.0191561784595251,0.0,0.0265365205705166,0.0,0.0,0.0,0.666666686534882,0.0,86.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.137887805700302,0.0,,,0.0,,0.0,,0.0,,,0.0181848239153624,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.585258722305298,0.0,0.0,11.2765130996704,0.0,9.91387748718262,0.0,,0.0,344.71826171875,0.0,12.4956617355347,,0.0,373.343933105469,0.0,,12.4095392227173,,0.0,7.35305213928223,4.0,,445.743927001953,0.400000005960464,1.0,0.0,,,346.479400634766,,,0.0,10.0,,129.838806152344,,,,,0.256233900785446,,17.0699996948242,0.239258393645287,0.0,,,1.0,0.0,,6.69023466110229,0.185670435428619,0.0,,0.402368932962418,4.3425350189209,40.0,,,0.0,0.0,3.43006896972656,,0.117851130664349,2.81349611282349,5.08567523956299,,0.0,1.06903564929962,,1.99955224990845,,5.67623996734619,,1.40829122066498,1.20977282524109,,4.67296409606934,0.0,,,1.30473780632019,0.469913214445114,2.54070997238159,0.176776692271233,,
-InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.0,,0.0,0.0165861845016479,4.96645545959473,0.0,,,15.0588235855103,-0.00550848431885242,3.29872441291809,0.0,,,0.0,,9.97229957580566,-0.00387956574559212,2.14731168746948,0.0,0.0,0.0,7.84000015258789,-0.00030823505949229,1.46899211406708,1664.01000976562,0.0,0.00419229781255126,9.0,0.864569783210754,0.0277777779847383,363.0,1.0,0.526162683963776,0.0,0.0356793627142906,0.0,0.0,0.0,1.0,0.0,722.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.333333343267441,9.0,0.0,0.0,0.0,,2.0,0.0,,5.08746290206909,,1.0,,0.214076176285744,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.856010317802429,0.0,0.0,17.3599872589111,2.29101085662842,17.1661853790283,0.0,0.0,0.0,937.443603515625,0.175411596894264,19.3323707580566,,0.0,972.696838378906,0.0,,17.3323707580566,,0.0,13.1661853790283,4.0,0.0,1084.75,0.5,0.0,0.0,,,966.244750976562,0.0,0.0,1.0,17.0,,743.310241699219,,,0.0,,0.33052721619606,0.0,26.0200004577637,0.35010626912117,0.0,,,0.0,0.0,0.0,12.3470888137817,0.379105448722839,0.0,,0.492799282073975,8.32569885253906,72.0,,,0.0,0.0,6.38944673538208,,0.0,4.60135412216187,20.674201965332,,0.0,0.841260969638824,,3.1846866607666,0.0,7.09404230117798,,0.95495480298996,2.49182486534119,0.0,11.2507123947144,0.0,,,1.23672640323639,1.43789565563202,7.17070245742798,0.836394667625427,,0.0
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,0.0,0.0,0.263841599225998,2.23439359664917,0.0,0.0,0.0,9.0,-0.178885534405708,0.691202044487,0.0,0.0,0.0,0.0,0.0,3.92000007629395,0.0834374949336052,0.314668416976929,0.0,0.0,0.5,4.5,-0.0292562339454889,0.201184466481209,328.019989013672,0.0,-0.00972561351954937,0.0,0.0,0.0,63.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,96.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.16992521286011,0.0,0.0,0.0,0.454145610332489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0294627826660872,0.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.771445214748383,0.0,1.62865054607391,10.5489377975464,0.0,8.99627590179443,1.0,0.0,0.0,343.741729736328,5.60793161392212,12.1028366088867,0.0,0.0,339.413970947266,0.0,0.0,9.66045951843262,0.0,0.0,6.66418409347534,0.0,0.0,378.554138183594,0.400000005960464,2.0,0.0,0.0,0.0,287.789184570312,0.0,0.0,3.0,8.0,0.0,209.351364135742,0.0,0.0,0.0,0.0,0.357374399900436,0.0,26.2999992370605,0.237883880734444,0.0,0.0,0.0,0.0,0.0,1.0,7.43915748596191,0.307125389575958,0.0,0.0,0.977283895015717,4.03658103942871,36.0,0.0,0.0,0.0,0.0,3.85084986686707,0.0,0.235702261328697,1.98126077651978,0.0,0.0,0.0,1.41222512722015,0.0,1.0157356262207,0.0,0.0,0.0,1.05219888687134,0.544331073760986,0.0,6.10095357894897,0.0,0.0,0.0,1.36082768440247,0.0,2.9022045135498,0.0,0.0,0.0
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,,0.0,0.00321694766171277,2.08425903320312,0.0,,,6.125,-0.000674050883390009,1.42556965351105,0.0,,,0.0,,2.51999998092651,-0.00158949161414057,0.662677943706512,0.0,0.0,0.0,1.48760330677032,0.000674050883390009,0.374002814292908,268.0,0.0,-1.89821894309716e-05,0.0,0.111111111938953,0.0277777779847383,54.0,2.0,0.0277777779847383,0.0,0.0555555559694767,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.288675129413605,0.0,,,0.0,,0.0,,0.0,,,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,2.0,,,,,0.52417004108429,,0.333333343267441,8.0,2.74635624885559,8.0,0.0,,0.0,399.649078369141,2.82842707633972,10.0,,0.0,423.440002441406,0.0,,8.0,,0.0,2.0,4.0,,508.863311767578,0.25,0.0,0.0,,,366.935913085938,,,2.0,8.0,,81.6880569458008,,,,,0.622008442878723,,0.0,0.455341815948486,0.0,,,0.0,,,5.98312759399414,0.414672315120697,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,,4.29827976226807,,1.04044008255005,1.02437734603882,,5.30940103530884,0.0,,,1.13807117938995,0.333333343267441,2.8273503780365,0.0833333358168602,,
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,,0.0,0.052810862660408,2.03560137748718,0.0,,,8.10000038146973,-0.0317377857863903,1.22431290149689,0.0,,,0.0,,4.76033067703247,0.00261268648318946,0.746023893356323,0.0,0.0,0.0,3.11111116409302,0.00293505005538464,0.467421740293503,351.010009765625,0.0,-0.000115770082629751,1.0,0.158754959702492,0.0320750139653683,107.0,0.0,0.0731386989355087,0.0,0.0160375069826841,0.0,0.0,0.0,0.75,0.0,133.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,7.0,,0.0721687823534012,0.0,0.0,0.0,,0.0,,1.0,1.0,,4.32192802429199,,0.0,,0.0833333358168602,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.809008300304413,0.0,0.0,10.3599882125854,1.81689918041229,10.3323707580566,0.0,,0.0,497.681640625,0.25,11.498556137085,,0.0,516.917785644531,0.0,,9.49855613708496,,0.0,6.16618537902832,5.0,,575.552734375,0.428571432828903,1.0,0.0,,,463.306518554688,,,1.0,9.0,,289.747436523438,,,,,0.155150607228279,,12.0299997329712,0.185395404696465,0.0,,,1.0,1.0,,7.23420429229736,0.166773706674576,0.0,,0.20412415266037,4.93185186386108,42.0,,,0.0,0.0,3.64626431465149,,0.0,2.69067072868347,8.36400413513184,,0.0,0.433012694120407,,1.96861410140991,,3.79983568191528,,0.61237245798111,1.51341998577118,,5.87831497192383,0.0,,,0.679412364959717,0.637136876583099,3.33073353767395,0.348461717367172,,
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,,0.0,0.423531085252762,3.22158408164978,0.0,,,13.0666666030884,-0.318206131458282,1.60436177253723,0.0,,,0.0,,6.55401659011841,0.129867836833,1.02977311611176,0.0,0.0,0.63245552778244,4.57142877578735,0.0344964899122715,0.661624610424042,690.039978027344,0.0,-0.14877849817276,0.0,0.280906409025192,0.0277777779847383,181.0,0.0,0.140148222446442,0.0,0.0226804614067078,0.0,0.0,0.0,1.0,0.0,384.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.117851130664349,2.52506470680237,1.0,0.0,,0.0,,2.0,0.0,,4.90689039230347,,0.0,,0.394378215074539,0.0,,,0.0,,0.0,0.0,0.0,,,0.0138888889923692,0.0,0.333333343267441,1.0,0.0,0.0,3.0,,0.0,,,0.857482850551605,0.0,0.595275402069092,17.6833953857422,2.27924919128418,16.9928302764893,1.0,,0.0,714.447998046875,3.67871379852295,22.8739528656006,,0.0,777.054504394531,0.0,,21.2652988433838,,0.0,19.3249225616455,4.0,,975.557006835938,0.5,0.0,0.0,,,925.726928710938,,1.0,2.0,18.0,,807.041687011719,,,0.0,,0.426767140626907,,51.0499992370605,0.534531712532043,0.0,,,0.0,0.0,,11.2591485977173,0.584307789802551,0.0,,1.03025674819946,7.13022899627686,68.0,,,0.0,0.0,6.18328762054443,,0.0833333358168602,4.24269247055054,3.96540641784668,,0.0,1.59060096740723,,3.19405055046082,0.0,5.91147565841675,,2.25120639801025,2.59349179267883,,9.09767532348633,0.0,,,3.15562224388123,1.43630719184875,4.72455263137817,0.910551369190216,,
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,2.86622858047485,0.0,0.0,0.0,10.0,-0.0234891343861818,1.63239216804504,0.0,0.0,0.0,0.0,0.0,7.11111116409302,-0.0351925380527973,0.977498888969421,0.0,0.0,0.0,9.14285755157471,-0.00172985868994147,0.566196084022522,639.010009765625,0.0,-0.000106062878330704,6.0,0.311972737312317,0.0,111.0,0.0,0.150515511631966,0.0,0.0,0.0,0.0,0.0,1.0,0.0,158.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.85175895690918,0.0,0.125,10.7744693756104,3.4082727432251,9.33209228515625,0.0,0.0,0.0,412.594848632812,0.755928933620453,9.66418361663818,0.0,0.0,392.928497314453,0.0,0.0,7.33209180831909,0.0,0.0,6.33209180831909,0.0,0.0,374.667388916016,0.5,0.0,0.0,0.0,0.0,302.905303955078,0.0,0.0,2.0,7.0,0.0,249.67350769043,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,7.81999111175537,0.0510310381650925,0.0,0.0,0.40824830532074,4.77005577087402,36.0,0.0,0.0,0.0,0.0,3.59673547744751,0.0,0.0,1.88502776622772,7.47342491149902,0.0,0.0,0.288675129413605,0.0,1.15613925457001,0.0,2.00414514541626,0.0,0.20412415266037,0.692513883113861,0.0,7.15088891983032,0.0,0.0,0.0,0.144337564706802,0.40129292011261,4.26478433609009,0.216506347060204,0.0,0.0
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,,0.0,0.116166800260544,1.75689303874969,0.0,,,7.11111116409302,-0.0490492470562458,1.13289678096771,0.0,,,0.0,,3.23966932296753,-0.00414477195590734,0.616555273532867,0.0,0.0,0.0,2.0,-0.00657655717805028,0.365979224443436,217.020004272461,0.0,-0.0302154868841171,0.0,0.128385365009308,0.0277777779847383,77.0,0.0,0.0277777779847383,0.0,0.0243879016488791,0.0,0.0,0.0,1.0,0.0,90.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.142258897423744,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.146327406167984,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.861812114715576,0.0,0.0,10.8620319366455,1.15470051765442,9.91415596008301,0.0,,0.0,379.875885009766,0.63245552778244,12.4959411621094,,0.0,404.299652099609,0.0,,10.4959411621094,,0.0,4.74797058105469,4.0,,478.451812744141,0.5,0.0,0.0,,,363.579742431641,,0.0,0.0,9.0,,143.838577270508,,,0.0,,0.252297669649124,,12.0299997329712,0.229483023285866,0.0,,,0.0,1.0,,6.69023466110229,0.182033777236938,0.0,,0.492799282073975,4.3256983757019,40.0,,,0.0,0.0,3.53414583206177,,0.0,2.7127788066864,3.30192732810974,,0.0,0.901047587394714,,1.73736357688904,0.0,5.65685415267944,,0.937443673610687,1.37377345561981,0.0,5.18736553192139,0.0,,,1.06903564929962,0.686886727809906,2.76034951210022,0.117851130664349,,
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,0.0,0.0,0.0834003686904907,2.49137377738953,0.0,0.0,0.0,9.0,-0.0336307436227798,1.51166725158691,0.0,0.0,0.0,0.0,0.0,8.0,-0.00744553282856941,0.892133474349976,0.0,0.0,0.0,8.0,-0.000603174732532352,0.505833625793457,604.010009765625,0.0,-2.04328189283842e-05,7.0,0.269290059804916,0.0,96.0,0.0,0.127916812896729,0.0,0.0,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.816318571567535,0.0,0.0,9.77446937561035,2.07099652290344,8.33209228515625,0.0,0.0,0.0,358.569061279297,0.0,7.33209180831909,0.0,0.0,334.787200927734,0.0,0.0,6.33209180831909,0.0,0.0,5.33209180831909,0.0,0.0,295.125946044922,0.5,0.0,0.0,0.0,0.0,247.241943359375,0.0,0.0,2.0,6.0,0.0,196.14469909668,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.94974756240845,0.0,0.0,0.0,0.0,4.41421365737915,30.0,0.0,0.0,0.0,0.0,2.76776695251465,0.0,0.0,1.70710682868958,9.33325862884521,0.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,0.0,0.0,0.603553414344788,0.0,6.3969612121582,0.0,0.0,0.0,0.0,0.338388353586197,4.02333450317383,0.176776692271233,0.0,1.0
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,1.0,,0.0,0.36079615354538,2.15514636039734,0.0,,,10.0833330154419,-0.192348569631577,1.35291695594788,0.0,,,0.0,,3.80622839927673,0.0727537870407104,0.827804267406464,0.0,0.0,0.0,2.49307489395142,0.00242996960878372,0.443978548049927,124.040000915527,0.0,-0.1904137134552,0.0,0.137510716915131,0.0277777779847383,98.0,2.0,0.0508640855550766,0.0,0.0277777779847383,0.0,0.0,0.0,0.666666686534882,0.0,185.0,0.0,0.0,,0.0,0.0,1.0,0.0833333358168602,,4.0,,0.100592233240604,1.0,0.0,1.41421353816986,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,0.278477877378464,0.0,,,0.0,,0.0134987309575081,,0.0,,,0.0517628118395805,0.0,0.0,0.0,0.00389674794860184,0.0,0.0,,0.0,,,0.665699541568756,0.0,0.0,16.8661212921143,0.0,13.9115409851074,0.0,,0.0,447.053955078125,0.0,23.4176731109619,,0.0,503.501495361328,0.0,,19.8230819702148,,1.0,19.7346210479736,4.0,,657.094848632812,0.400000005960464,0.0,0.0,,,583.2236328125,,,1.0,16.0,,372.110565185547,,,,,0.468372404575348,,23.7900009155273,0.539842069149017,0.0,,,0.0,0.0,,9.19023418426514,0.466640889644623,0.0,,1.65054321289062,5.55386018753052,58.0,,,0.288675129413605,0.0,5.42530345916748,,0.41247895359993,3.5458288192749,5.08567523956299,,0.117851130664349,2.20162796974182,,2.83642506599426,,5.67623996734619,,3.45790696144104,1.9884181022644,,5.89050817489624,1.70639371871948,,,4.35043954849243,0.779862940311432,3.11790370941162,0.397313922643661,,
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,,0.0,0.0024793182965368,2.52705764770508,0.0,,,8.10000038146973,-0.000390237284591421,1.8078898191452,0.0,,,0.0,,4.0,-0.000219105917494744,1.06949031352997,0.0,0.0,0.0,2.28571438789368,-0.00111130869481713,0.701020896434784,486.0,0.0,0.000260961998719722,2.0,0.310875236988068,0.0277777779847383,90.0,2.0,0.126679942011833,0.0,0.039283711463213,0.0,0.0,0.0,1.0,0.0,121.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.117851130664349,0.5,2.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.235702261328697,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.835005283355713,0.0,0.16666667163372,10.0,3.86195755004883,10.0,0.0,,0.0,543.285034179688,1.41421353816986,12.0,,0.0,579.951843261719,0.0,,11.0,,0.0,7.0,4.0,,694.975219726562,0.5,0.0,0.0,,,588.495788574219,,,2.0,11.0,,336.254516601562,,,,,0.489636152982712,,0.0,0.551917433738708,0.0,,,0.0,0.0,,7.39734125137329,0.542579114437103,0.0,,0.40824830532074,4.86370325088501,44.0,,,0.0,0.0,3.71515321731567,,0.0,3.04611206054688,6.60350227355957,,0.0,0.932625710964203,,2.14388990402222,0.0,7.41257619857788,,1.22850155830383,1.59341299533844,,6.72361469268799,0.0,,,1.35230541229248,0.745812296867371,3.94268751144409,0.353553384542465,,
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,,0.0,0.0826748162508011,2.8092668056488,0.0,,,7.11111116409302,-0.0155770406126976,1.85577392578125,0.0,,,0.0,,2.72222232818604,-0.0213967654854059,0.99654233455658,0.0,0.0,0.0,1.70414197444916,-0.00940181501209736,0.642360031604767,72.0299987792969,0.0,-0.0114173162728548,0.0,0.21723484992981,0.0240562614053488,67.0,0.0,0.0309294778853655,0.0,0.0818317085504532,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.20412415266037,1.65096366405487,0.0,0.0,0.0,0.0,,3.0,0.0,,4.16992521286011,,0.0,,0.516309082508087,0.0,,,0.0,,0.0,0.0,0.0,,,0.107142858207226,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.553856492042542,0.0,0.0,32.1382598876953,0.0,14.8552122116089,0.0,0.0,0.0,593.140625,0.0,23.7104244232178,,0.0,647.274169921875,0.0,,29.4231777191162,,0.0,17.5679664611816,3.0,0.0,804.811279296875,0.400000005960464,0.0,0.0,,,608.571533203125,0.0,0.0,0.0,10.0,,211.006469726562,,,0.0,,0.940058887004852,,0.0,0.854308247566223,0.0,,,0.0,0.0,,6.85337114334106,1.04668736457825,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,0.0,5.85380077362061,,1.55802857875824,1.33160018920898,0.0,6.6337308883667,0.0,,,2.07593297958374,0.504473328590393,3.43887400627136,0.0680413842201233,,0.0
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,,0.0,0.0776544511318207,2.50783920288086,0.0,,,9.09090900421143,-0.0440445952117443,1.88478338718414,0.0,,,0.0,,4.79289960861206,-0.00365963554941118,1.22756779193878,0.0,0.0,0.0,2.5,0.00728225754573941,0.574675142765045,566.010009765625,0.0,0.00150726619176567,2.0,0.220677733421326,0.0320750139653683,101.0,0.0,0.110844880342484,0.0,0.0143443830311298,0.0,0.0,0.0,1.0,0.0,158.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.0589255653321743,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.45943164825439,,0.0,,0.186338990926743,0.0,,,0.0,,0.0,0.0,0.0,,,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.791617155075073,0.0,0.25,11.3599882125854,3.93623065948486,11.498556137085,0.0,,0.0,606.977294921875,0.666666686534882,13.664740562439,,0.0,650.386352539062,0.0,,13.3323707580566,,0.0,10.1661853790283,5.0,,780.302124023438,0.5,0.0,0.0,,,718.714538574219,,0.0,4.0,13.0,,477.829650878906,,,0.0,,0.544181823730469,,3.24000000953674,0.746198892593384,0.0,,,0.0,0.0,,8.10444831848145,0.55903959274292,0.0,,0.333333343267441,5.380539894104,48.0,,,0.0,0.0,3.97466635704041,,0.0833333358168602,3.36525130271912,8.56995296478271,,0.0,1.04044008255005,,2.5609130859375,0.0,4.02643537521362,,1.62377345561981,1.58377695083618,1.0,7.24817848205566,0.0,,,1.54044008255005,0.686886727809906,4.18095970153809,0.402368932962418,,
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,,0.0,0.0523485392332077,1.61602544784546,0.0,,,6.125,-0.0301160998642445,1.06246423721313,0.0,,,0.0,,3.11111116409302,0.00124404509551823,0.604819536209106,0.0,0.0,0.0,1.79999995231628,0.00247051776386797,0.344230681657791,233.009994506836,0.0,0.000219821071368642,0.0,0.087630569934845,0.0320750139653683,60.0,0.0,0.0320750139653683,0.0,0.0160375069826841,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.0721687823534012,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.0,,0.0,,0.0833333358168602,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.84348326921463,0.0,0.0,8.35998821258545,1.34123075008392,8.33237075805664,0.0,,0.0,367.6083984375,0.5,9.33237075805664,,0.0,382.603088378906,0.0,,7.33237028121948,,0.0,3.16618514060974,5.0,,429.981048583984,0.400000005960464,0.0,0.0,,,310.384857177734,,,0.0,7.0,,113.60391998291,,,,,0.179558381438255,,12.0299997329712,0.179558381438255,0.0,,,0.0,1.0,,5.81999111175537,0.119705587625504,0.0,,0.20412415266037,3.9318516254425,34.0,,,0.0,0.0,2.91228413581848,,0.0,2.30209517478943,6.08364343643188,,0.0,0.492799282073975,,1.59538793563843,,3.04182171821594,,0.594861328601837,1.10517168045044,,4.88675117492676,0.0,,,0.492799282073975,0.348461717367172,2.66068363189697,0.144337564706802,,
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.254677981138229,1.58080685138702,0.0,0.0,0.0,7.0,-0.0295709408819675,0.497890949249268,0.0,0.0,0.0,0.25,0.0,3.06122446060181,-0.0769086703658104,0.350577056407928,0.0,0.0,0.0,6.0,-0.0708061456680298,0.0,154.020004272461,0.0,0.0499467551708221,1.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.5,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.652755260467529,0.0,0.25,8.54893779754639,1.0,6.66418409347534,0.0,0.0,0.0,206.188735961914,2.30940103530884,8.32836818695068,0.0,0.0,195.420120239258,0.0,0.0,4.66418409347534,0.0,0.0,5.43865299224854,0.0,0.0,202.219284057617,0.5,0.0,0.0,0.0,0.0,112.868125915527,0.0,0.0,2.0,4.0,0.0,84.0774383544922,0.0,0.0,0.0,0.0,0.144337564706802,0.0,34.1399993896484,0.203263133764267,0.0,0.0,0.0,0.0,0.0,0.0,5.86180734634399,0.0294627826660872,0.0,0.0,0.816496610641479,3.12589764595032,26.0,0.0,0.0,0.0,0.0,3.02339601516724,0.0,0.0,0.942809045314789,0.0,0.0,0.0,0.471404522657394,0.0,0.942809045314789,0.0,2.0,0.0,0.942809045314789,0.0,0.0,4.52360343933105,0.0,0.0,0.0,0.235702261328697,0.0,2.11535501480103,0.0,0.0,0.0
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,,0.0,0.0728546679019928,1.8486419916153,0.0,,,8.10000038146973,-0.00299472757615149,1.10390663146973,0.0,,,0.5,,3.40828394889832,-0.0114830313250422,0.596037983894348,0.0,0.0,0.0,2.28571438789368,-0.00538881402462721,0.369146585464478,166.039993286133,0.0,-0.0185370221734047,0.0,0.127193048596382,0.0277777779847383,88.0,0.0,0.0202860198915005,0.0,0.0284601077437401,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.131445854902267,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,1.0,,0.208028450608253,0.0,,,0.0,,0.0,0.0,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.200000002980232,0.0,,0.0,,,0.562451958656311,0.0,0.0,12.2689142227173,0.0,11.439302444458,0.0,,0.0,397.485626220703,0.0,15.1033935546875,,0.0,433.122100830078,0.0,,12.9931087493896,,0.0,7.66073846817017,4.0,,532.588928222656,0.5,0.0,0.0,,,411.584991455078,,0.0,0.0,11.0,,182.236968994141,,,,,0.301068603992462,,60.1599998474121,0.25062695145607,0.0,,,0.0,0.0,,7.56047773361206,0.225434228777885,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.26396894454956,,0.16666667163372,3.00332260131836,3.30192732810974,,0.0,1.44868838787079,,1.95252978801727,0.0,5.65685415267944,,1.40419375896454,1.44913530349731,,5.15046167373657,0.0,,,1.49826681613922,0.919957399368286,2.69879746437073,0.19245009124279,,
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,1.84933531284332,0.0,0.0,0.0,7.0,-0.0120891109108925,1.05767750740051,0.0,0.0,0.0,0.0,0.0,6.0,-0.00252518872730434,0.571114242076874,0.0,0.0,0.0,6.0,-0.000196016044355929,0.278838753700256,399.010009765625,0.0,-6.19201682638959e-06,5.0,0.102062076330185,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.73278671503067,0.0,0.0,7.35998821258545,1.91925978660583,6.16618537902832,0.0,0.0,0.0,266.808227539062,0.0,5.16618537902832,0.0,0.0,240.595443725586,0.0,0.0,4.16618537902832,0.0,0.0,3.16618514060974,0.0,0.0,199.819686889648,0.5,0.0,0.0,0.0,0.0,153.058120727539,0.0,0.0,2.0,4.0,0.0,105.439064025879,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,0.0,3.41421365737915,22.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,0.0,1.20710682868958,5.67623996734619,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.0,0.353553384542465,0.0,5.11288404464722,0.0,0.0,0.0,0.0,0.176776692271233,3.11535501480103,0.0,0.0,0.0
-InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,0.0,0.0,0.194829627871513,8.77551078796387,0.0,0.0,0.0,16.84375,-0.0969144254922867,7.42953157424927,0.0,0.0,0.0,0.5,0.0,5.52268266677856,0.0143301393836737,5.86364459991455,0.0,0.0,0.0,2.51239681243896,-0.00477427337318659,4.3814902305603,2454.02001953125,0.0,-0.0197735857218504,7.0,3.38740253448486,0.136082768440247,352.0,1.0,2.14462399482727,0.0,0.45179671049118,2.0,0.0,0.0,1.0,0.0,926.0,0.0,0.0,0.0,3.0,0.0,3.0,0.158069118857384,0.0,2.0,0.0,0.54302453994751,2.40685200691223,7.0,5.38127613067627,1.0,0.0,0.0,0.0,1.0,0.0,5.45943164825439,0.0,0.0,0.0,2.49027132987976,0.0,0.0,0.0,0.0,0.0,0.364250779151917,0.0,0.0,0.0,0.0,0.623733997344971,0.0,0.0,2.0,0.138051629066467,0.0,3.0,0.0,0.0,0.0,0.0,0.711322665214539,0.0,1.04277527332306,23.5489387512207,9.1124792098999,24.6641845703125,2.0,0.0,0.0,1986.7763671875,4.10960149765015,40.4386520385742,0.0,0.0,2449.72509765625,3.77682709693909,0.0,47.9925537109375,0.0,0.0,41.9925537109375,0.0,0.0,3851.10546875,0.5,2.0,0.825481832027435,0.0,0.0,4209.3828125,0.0,0.0,3.0,46.0,0.0,3418.43774414062,0.0,0.0,0.0,0.0,5.25473880767822,0.0,37.2999992370605,8.56502246856689,0.0,0.0,0.0,2.0,0.0,0.0,16.1733627319336,11.2857599258423,0.0,0.0,2.98756384849548,10.2506017684937,126.0,0.0,0.0,0.41247895359993,0.0,10.4234132766724,0.0,1.09257674217224,9.25158786773682,10.9977159500122,0.0,0.249296993017197,7.19423627853394,0.0,7.23648548126221,0.0,12.8106775283813,0.0,11.3045988082886,5.7530345916748,0.0,14.3217172622681,10.0277080535889,0.0,0.0,15.7465448379517,4.46832084655762,8.81054210662842,3.14135909080505,0.0,1.0
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,,0.0,0.26345294713974,3.46500039100647,0.0,,,10.0833330154419,-0.0026102380361408,3.00033211708069,0.0,,,0.333333343267441,,3.3950617313385,-0.131546303629875,1.44122493267059,0.0,0.0,0.0,1.5625,-0.06011813133955,0.720612466335297,64.0599975585938,0.0,-0.000180177419679239,0.0,0.313431233167648,0.015625,102.0,0.0,0.0792395025491714,0.0,0.0848437622189522,0.0,0.0,0.0,0.25,0.0,174.0,0.0,0.0,,0.0,0.0,0.0,0.0370370373129845,,6.0,0.0,0.222222223877907,9.12546539306641,0.0,0.0,0.0,0.0,0.0,6.0,0.0,,4.58496236801147,,0.0,,0.678750097751617,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.316958010196686,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.39941480755806,0.0,0.0,44.3999519348145,0.0,20.471134185791,0.0,0.0,0.0,879.179260253906,0.0,34.942268371582,,0.0,1014.87487792969,0.0,,67.7189712524414,,0.0,47.624584197998,0.0,0.0,1413.4326171875,0.200000002980232,0.0,0.0,,,1369.78271484375,0.0,0.0,0.0,21.0,,663.156982421875,0.0,,0.0,0.0,1.94658207893372,0.0,40.4599990844727,2.28286099433899,0.0,,0.0,0.0,0.0,0.0,9.46410179138184,2.75499200820923,0.0,,1.15470051765442,5.46410179138184,60.0,,,0.0,0.0,5.154700756073,0.0,0.666666686534882,4.97606754302979,0.0,,0.0,3.64273452758789,0.0,2.87293410301208,0.0,0.0,,4.97606754302979,1.65868926048279,0.0,8.4300012588501,0.0,,,7.01965713500977,0.829344630241394,4.21500062942505,0.222222223877907,0.0,2.0
-InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,,0.0,0.111471682786942,5.3569188117981,0.0,,,15.0,-0.0701149702072144,4.84381055831909,0.0,,,0.0,,7.30246925354004,0.000750403909478337,2.84803986549377,0.0,0.0,0.0,4.16528940200806,0.0113037824630737,1.33316838741302,1086.02001953125,0.0,0.00216251704841852,4.0,0.658594012260437,0.0320750139653683,-2064771072.0,0.0,0.354050278663635,0.0,0.0226804614067078,1.0,0.0,0.0,999.0009765625,0.0,14000000000.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,0.0,0.0,0.0721687823534012,0.0,5.0,0.0,0.0,0.0,0.0,1.0,0.0,,4.90689039230347,,0.0,,1.11785113811493,0.0,,,0.0,,0.176776692271233,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,0.0,,,0.0,0.75,23.0727424621582,7.08230113983154,14.664740562439,0.0,1.0,0.0,916.628662109375,0.75,18.6647415161133,,0.0,1000.74603271484,0.0,,19.3323707580566,,0.0,15.3323707580566,5.0,0.0,1287.19946289062,0.999000012874603,0.0,0.0,,,1229.67822265625,0.0,0.0,7.0,19.0,,915.294860839844,0.0,,0.0,0.0,2.84441614151001,0.0,0.0,3.69258403778076,0.0,,,0.0,0.0,0.0,10.4413108825684,1.87026572227478,0.0,,0.9112309217453,6.76027870178223,64.0,,,0.125,0.0,5.26882028579712,,0.0,4.69643259048462,12.7214765548706,,0.0,2.28791379928589,0.0,3.18664884567261,0.0,4.73470640182495,,3.22024416923523,2.00621938705444,0.0,10.9222850799561,0.0,,,2.34079647064209,0.985598564147949,6.38555717468262,0.594861328601837,,0.0
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,0.0,0.0,0.00297404243610799,2.71811199188232,0.0,0.0,0.0,3.9375,0.00018538095173426,2.16918921470642,0.0,0.0,0.0,0.0,0.0,1.23966944217682,-0.00139288359787315,1.7165778875351,0.0,0.0,0.0,0.489795923233032,-0.000279518630122766,0.827721059322357,282.0,0.196418553590775,0.0,3.0,0.235702261328697,0.302749425172806,40.0,0.0,0.0,0.0,0.314269691705704,2.0,0.0,0.0,0.5,0.0,36.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.416666656732559,0.0,2.0,0.0,0.471404522657394,0.5,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.447227895259857,0.0,0.0,7.0,0.0,8.0,2.0,0.0,0.0,382.605682373047,0.0,11.0,0.0,0.0,444.955505371094,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,598.815124511719,0.333333343267441,0.0,0.0,0.0,0.0,99.3172607421875,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.620602428913116,0.0,0.0,0.877664387226105,0.0,0.0,0.0,2.0,0.0,0.0,4.69023466110229,0.510688245296478,0.0,0.0,0.40824830532074,3.44948983192444,38.0,0.0,0.0,0.0,0.0,3.1224536895752,0.0,0.0,2.63299322128296,5.29611921310425,0.0,0.0,0.813052535057068,0.0,2.17429327964783,0.0,7.57858276367188,0.0,1.20412409305573,1.16666662693024,0.0,4.43072128295898,0.0,0.0,0.0,0.766032338142395,0.353553384542465,3.13299322128296,0.0,0.0,0.0
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,0.300720065832138,3.477290391922,0.0,0.0,0.0,12.0714282989502,-0.249794781208038,1.60915231704712,0.0,0.0,0.0,0.0,0.0,5.77777767181396,0.169149279594421,1.07780790328979,0.0,0.0,0.5,4.88888883590698,-0.0679980739951134,0.538180232048035,494.040008544922,0.0,0.0127077400684357,0.0,0.276656687259674,0.0277777779847383,176.0,0.0,0.0939000621438026,0.0,0.043919637799263,0.0,0.0,0.0,1.0,0.0,335.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,6.0,0.0,0.142258897423744,1.98270320892334,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.540044903755188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.913740158081055,0.0,0.5,23.6216793060303,1.19389832019806,17.2803840637207,1.0,0.0,0.0,717.239807128906,2.49915194511414,24.7814311981201,0.0,0.0,773.147521972656,0.0,0.0,20.3983058929443,0.0,0.0,20.8851184844971,4.0,0.0,946.474548339844,0.5,0.0,0.0,0.0,0.0,800.034729003906,0.0,1.0,2.0,15.0,0.0,653.271606445312,0.0,0.0,0.0,0.0,0.483002573251724,0.0,41.8199996948242,0.584433495998383,0.0,1.0,0.0,0.0,0.0,1.0,10.5520420074463,0.464042842388153,0.0,0.0,1.18972265720367,6.57538747787476,64.0,0.0,0.0,0.0,0.0,6.10822629928589,0.0,0.0,3.65447378158569,3.53277564048767,0.0,0.0,1.31986618041992,0.0,3.24380040168762,0.0,5.98511123657227,0.0,2.30465960502625,1.84395241737366,0.0,8.82332038879395,0.0,0.0,0.0,2.19481444358826,1.24631714820862,4.65366125106812,0.556294977664948,0.0,1.0
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0,0.0,0.279182076454163,0.695705771446228,0.0,0.0,0.0,5.0,-0.17918872833252,0.287457466125488,0.0,0.0,0.0,0.0,0.0,2.25,0.0687391087412834,0.0,0.0,0.0,0.5,4.0,-0.0291414204984903,0.0,80.0199966430664,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.609928071498871,0.0,0.333333343267441,6.54893827438354,0.0,4.99627590179443,0.0,0.0,0.0,96.6699295043945,1.41421353816986,5.43865299224854,0.0,0.0,82.7786712646484,0.0,0.0,2.33209204673767,0.0,0.0,0.0,0.0,0.0,73.9076538085938,0.333333343267441,1.0,0.0,0.0,0.0,32.7976722717285,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,26.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.31649661064148,0.0,0.0,0.0,0.0,0.0,1.31649661064148,0.0,0.0,0.0
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,,0.0,0.0553658790886402,2.67296552658081,0.0,,,8.10000038146973,-0.0235875025391579,1.9035667181015,0.0,,,0.0,,2.93877553939819,0.00337889976799488,0.936448574066162,0.0,0.0,0.0,1.55017304420471,-0.00384702370502055,0.546936571598053,394.010009765625,0.0,-0.00465891277417541,0.0,0.203934460878372,0.020833333954215,76.0,3.0,0.0394672341644764,0.0,0.0718169510364532,0.0,0.0,0.0,0.666666686534882,0.0,109.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,3.0,,0.222222223877907,3.96540641784668,0.0,0.0,,0.0,,4.0,0.0,,4.32192802429199,,0.0,,0.469576835632324,0.0,,,0.0,,0.0,,0.0,,,0.13239449262619,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,,,0.492135286331177,0.0,0.766309440135956,10.7744693756104,2.18224716186523,10.3320922851562,0.0,,0.0,540.327697753906,5.7439980506897,14.6641836166382,,0.0,596.320495605469,0.0,,15.3283681869507,,0.0,6.66418409347534,2.0,,787.4267578125,0.400000005960464,0.0,0.0,,,686.011596679688,,,3.0,14.0,,262.988006591797,,,,,1.00749111175537,,20.2299995422363,0.985879242420197,0.0,,,0.0,0.0,,7.72361469268799,1.11300384998322,0.0,,0.856304705142975,4.6258978843689,48.0,,,0.0,0.0,4.25015163421631,,0.383276641368866,3.70183181762695,1.0,,0.0,2.34109139442444,,2.08798956871033,0.0,4.29827976226807,,2.75576376914978,1.34559619426727,,6.6019139289856,0.0,,,3.51055836677551,0.636894524097443,3.38429045677185,0.16666667163372,,
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,1.0,0.0,0.0,0.0962972640991211,1.25726962089539,0.0,0.0,0.0,6.0,-0.0196815580129623,0.413262367248535,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0427490584552288,0.170555755496025,0.0,0.0,0.0,5.33333349227905,0.0116288773715496,0.0,139.009994506836,0.0,0.00265310751274228,1.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.182574182748795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.509766697883606,0.0,0.25,6.77446889877319,2.14913988113403,5.33209180831909,1.0,0.0,0.0,175.262023925781,1.15470051765442,5.66418409347534,0.0,0.0,159.869140625,0.0,0.0,3.33209204673767,0.0,1.0,2.33209204673767,0.0,0.0,145.18083190918,0.5,0.0,0.0,0.0,0.0,79.3972930908203,0.0,0.0,1.0,3.0,0.0,40.8301239013672,0.0,0.0,0.0,0.0,0.0912870913743973,0.0,20.2299995422363,0.0527046285569668,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.40824830532074,2.77005553245544,20.0,0.0,0.0,0.0,0.0,2.18252205848694,0.0,0.0,0.866025388240814,1.0,0.0,0.0,0.288675129413605,0.0,0.577350258827209,0.0,1.41421353816986,0.0,0.288675129413605,0.0,0.0,3.80902099609375,0.0,0.0,0.0,0.0,0.0,1.88602602481842,0.0,0.0,1.0
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.0,0.0,0.130912289023399,1.52161490917206,0.0,0.0,0.0,6.0,-0.0452584512531757,0.876258373260498,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0154173374176025,0.0962250456213951,0.0,0.0,0.0,3.0,-0.00464056432247162,0.0,195.009994506836,0.0,-0.000139789131935686,1.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.473780661821365,0.0,0.333333343267441,6.77446889877319,2.14913988113403,5.33209180831909,1.0,0.0,0.0,192.821578979492,1.41421353816986,5.33209180831909,0.0,0.0,177.770446777344,0.0,0.0,4.66418409347534,0.0,0.0,1.33209192752838,0.0,0.0,163.689727783203,0.5,1.0,0.0,0.0,0.0,100.033668518066,0.0,0.0,2.0,4.0,0.0,18.7549419403076,0.0,0.0,0.0,0.0,0.331927299499512,0.0,17.0699996948242,0.0962250456213951,0.0,0.0,0.0,1.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.288675129413605,2.80806040763855,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.5,0.0,0.0,0.577350258827209,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,0.0,4.27005577087402,0.0,0.0,0.0,0.0,0.0,2.26174092292786,0.0,0.0,0.0
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,,0.0,0.26007816195488,4.72973823547363,0.0,,,14.4099721908569,-0.158165335655212,3.27039837837219,0.0,,,0.142857149243355,,6.43787002563477,0.0437495745718479,2.49168848991394,0.0,0.0,0.0,3.32179927825928,0.0449223928153515,1.42127394676208,990.049987792969,0.0,-0.114078253507614,2.0,0.754258751869202,0.0654083490371704,279.0,1.0,0.32911878824234,0.0,0.114277958869934,0.0,0.333333343267441,0.0,1.0,0.0,596.0,0.0,0.0,,0.0,0.0,0.0,0.157617628574371,,5.0,,0.241395398974419,2.94168281555176,2.0,0.0,,0.0,,1.0,0.0,,5.16992521286011,,0.0,,0.668660879135132,0.0,,,0.0,,0.0,,0.0,,,0.135838285088539,0.0,0.0,1.0,0.0,0.0,2.0,,,,,0.94087940454483,0.0,0.25,20.6289024353027,2.98093318939209,21.076473236084,2.0,,0.0,1110.07092285156,3.26598644256592,28.9346904754639,,0.0,1285.29052734375,0.0,,31.3496513366699,,0.0,29.8476505279541,5.0,,1757.34606933594,0.5,1.0,0.0,,,1783.37622070312,,,4.0,28.0,,1480.482421875,,,,,1.30808699131012,,77.2300033569336,2.06618690490723,0.0,,,0.0,,,13.1209554672241,2.28798365592957,1.0,,1.145756483078,8.63022899627686,90.0,,,0.0,0.0,7.53480291366577,,0.317509919404984,6.30224084854126,6.97049140930176,,0.0,2.80392289161682,,5.36687803268433,,9.52628040313721,,4.99121141433716,3.69942998886108,,10.6138029098511,0.0,,,6.55738353729248,2.19055509567261,6.09103918075562,1.36769187450409,,
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,,0.0,0.250457733869553,1.47140455245972,0.0,,,6.125,-0.0724458023905754,0.823732376098633,0.0,,,0.200000002980232,,2.51999998092651,-0.0126350112259388,0.439643979072571,,0.0,0.0,1.79999995231628,-0.0102426623925567,0.273011863231659,88.0199966430664,0.0,-0.112593859434128,0.0,0.0453609228134155,0.0277777779847383,58.0,0.0,0.0,0.0,0.0226804614067078,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,0.0,0.0,,4.0,,1.0,,0.136082768440247,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,2.0,0.0,0.0,0.0,,,,,0.359843552112579,,0.0,9.54893779754639,0.0,8.66418361663818,0.0,,0.0,325.779174804688,0.0,11.3283681869507,,0.0,348.132080078125,0.0,,8.32836818695068,,0.0,2.66418385505676,0.0,,408.580535888672,0.400000005960464,0.0,0.0,,,264.953247070312,,,0.0,7.0,,60.876350402832,,,,,0.157134845852852,,34.1399993896484,0.123928338289261,0.0,,,4.0,,,5.98312759399414,0.122796855866909,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,,5.65685415267944,,0.760079681873322,1.30473780632019,,4.1258978843689,0.0,,,1.13807117938995,0.333333343267441,2.2296154499054,0.0,,
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,0.0,0.0,0.0898816660046577,1.39193475246429,0.0,0.0,0.0,7.0,-0.0312512777745724,0.698135018348694,0.0,0.0,0.0,0.0,0.0,6.0,-0.0216246005147696,0.359053403139114,0.0,0.0,0.0,6.0,0.00188035704195499,0.170555755496025,282.010009765625,0.0,0.0119093786925077,3.0,0.0527046285569668,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.871453404426575,0.0,0.0,7.77446889877319,1.91925978660583,6.33209180831909,0.0,0.0,0.0,251.791549682617,0.0,5.33209180831909,0.0,0.0,227.925369262695,0.0,0.0,4.33209180831909,0.0,0.0,3.33209204673767,0.0,0.0,188.574081420898,0.5,0.0,0.0,0.0,0.0,142.990936279297,0.0,0.0,2.0,4.0,0.0,96.9955673217773,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,0.0,3.41421365737915,22.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,0.0,1.20710682868958,5.67623996734619,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.0,0.353553384542465,0.0,4.7232346534729,0.0,0.0,0.0,0.0,0.176776692271233,2.67316436767578,0.0,0.0,1.0
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,,0.0,0.341792225837708,11.2886247634888,0.0,,,16.0555553436279,-0.258440911769867,9.15103435516357,0.0,,,0.0,,8.22684288024902,0.201358571648598,8.21018314361572,0.0,0.0,0.0,6.14400005340576,-0.194342568516731,5.11293649673462,850.070007324219,0.0,0.0954204350709915,3.0,4.05038070678711,0.0277777779847383,307.0,0.0,2.44117069244385,0.0,0.0655177310109138,0.0,0.0,0.0,0.833333313465118,0.0,708.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.142258897423744,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,5.16992521286011,,0.0,,2.58399653434753,0.0,,,0.0,,0.335410207509995,0.0,0.0,,,0.0,0.0,0.5,0.0,0.0,0.0,2.0,,0.0,,,0.681429505348206,0.0,0.16666667163372,51.2953643798828,2.60468912124634,42.2656745910645,0.0,,0.0,1418.84057617188,0.478091448545456,58.8993225097656,,0.0,1551.7314453125,0.0,,49.6327514648438,,0.0,46.1238098144531,4.0,,1910.88977050781,0.454545468091965,0.0,0.0,,,1798.82666015625,,0.0,4.0,22.0,,1452.2431640625,,,0.0,,3.89029359817505,,110.959999084473,6.37894535064697,0.0,,,0.0,0.0,,13.4328746795654,5.63368225097656,0.0,,1.41957592964172,8.59346580505371,82.0,,,0.176776692271233,0.0,7.32878637313843,,0.0,5.23523759841919,5.32517290115356,,0.0,2.27692127227783,,4.01741123199463,0.0,5.51069116592407,,3.26561498641968,2.57637596130371,0.0,14.3969869613647,0.0,,,2.90467572212219,1.54124927520752,11.1060810089111,0.836242616176605,,
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,,0.0,0.0549920089542866,1.33554911613464,0.0,,,5.14285707473755,-0.0175801925361156,0.756193578243256,0.0,,,0.0,,2.34375,-0.00918847601860762,0.427994102239609,0.0,0.0,0.0,1.5,-0.000699272553902119,0.242140486836433,127.01000213623,0.0,-2.80631793430075e-05,0.0,0.0286887660622597,0.0320750139653683,45.0,0.0,0.0,0.0,0.0143443830311298,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.102062076330185,0.0,0.0,0.0,,0.0,,1.0,0.0,,3.80735492706299,,0.0,,0.0745356008410454,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.456960737705231,,0.0,7.77446889877319,0.0,7.33209180831909,0.0,,0.0,270.770050048828,0.0,8.66418361663818,,0.0,280.435668945312,0.0,,5.66418409347534,,0.0,1.33209192752838,5.0,,309.035888671875,0.25,0.0,0.0,,,183.180419921875,,,0.0,5.0,,28.9534301757812,,,,,0.086066298186779,,20.2299995422363,0.0745356008410454,0.0,,,0.0,,,5.11288404464722,0.0573775321245193,0.0,,0.288675129413605,3.3938467502594,30.0,,,0.0,0.0,2.74318218231201,,0.0,1.89384686946869,6.08364343643188,,0.0,0.40824830532074,,1.30671286582947,,3.04182171821594,,0.433012694120407,0.901047587394714,,3.83396482467651,0.0,,,0.40824830532074,0.20412415266037,2.13429045677185,0.0,,
-InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.0,0.0,0.0,0.0848287791013718,4.9705982208252,0.0,0.0,0.0,16.0,-0.022271515801549,2.67428755760193,0.0,0.0,0.0,0.0,0.0,8.14404392242432,-0.0212020892649889,1.40342795848846,0.0,0.0,0.0,9.953125,-0.00853828620165586,0.717503070831299,1441.01000976562,0.0,0.0061208033002913,4.0,0.61377340555191,0.0,254.0,2.0,0.223943501710892,0.0,0.0,1.0,0.0,0.0,0.833333313465118,0.0,562.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.25,4.0,0.353553384542465,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,1.07542383670807,0.0,0.0,0.0,0.0,0.0,0.0912870913743973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.811188697814941,0.0,1.57018625736237,16.7744693756104,8.21028804779053,15.3320922851562,0.0,0.0,0.0,919.804077148438,2.80009412765503,19.9962768554688,0.0,0.0,943.68994140625,1.31000518798828,0.0,16.6641845703125,0.0,0.0,13.3320922851562,0.0,0.0,1091.09545898438,0.454545468091965,1.0,0.0,0.0,0.0,925.209045410156,0.0,0.0,4.0,16.0,0.0,787.005798339844,0.0,0.0,0.0,0.0,1.11366438865662,0.0,20.2299995422363,0.893750965595245,0.0,0.0,0.0,3.0,0.0,0.0,12.6044483184814,0.51108193397522,0.0,0.0,1.90403020381927,7.371009349823,68.0,0.0,0.0,0.25,0.0,6.83991765975952,0.0,0.0,3.98598146438599,7.21301317214966,0.0,0.0,2.15403032302856,0.0,2.12475252151489,0.0,4.95931768417358,0.0,1.84424364566803,1.21653461456299,0.0,11.2147979736328,2.52457308769226,0.0,0.0,1.09887707233429,1.12832462787628,6.02148389816284,0.456948459148407,0.0,1.0
-InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,,0.0,0.350620776414871,,,,,13.4320983886719,-0.186299592256546,,,,,1.5,,5.76000022888184,0.0318580716848373,,0.0,0.0,0.0,4.0,-0.125697672367096,,884.049987792969,,0.197771072387695,5.0,,,255.0,1.0,,,,0.0,0.0,,0.800000011920929,0.0,544.0,,0.0,,0.0,0.0,0.0,,,5.0,,,0.25,3.0,0.0,,0.0,,1.0,0.0,,5.08746290206909,,0.0,,,0.0,,,0.0,,,0.0,0.0,,,,0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.724319577217102,0.0,0.0,25.8111476898193,0.0,27.8375396728516,1.0,,0.0,,0.0,32.1578102111816,,0.0,,0.0,,28.274356842041,,0.0,24.3286151885986,5.0,,,0.444444447755814,0.0,0.0,,,,,0.0,3.0,22.0,,,,,0.0,,,,55.0900001525879,,0.0,,,0.0,0.0,,,,0.0,,,,86.0,,,,0.0,,,,,14.5337781906128,,,,,,0.0,7.61336517333984,,,,0.0,,0.0,,,,,,,,
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,0.0,0.00322314188815653,1.56066012382507,0.0,0.0,0.0,6.0,-0.000661304569803178,0.728553414344788,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.00161157094407827,0.0,0.0,0.0,0.0,3.0,0.000661304569803178,0.0,195.0,0.0,0.0,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.58496260643005,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.600204646587372,0.0,2.28942847251892,6.0,0.0,5.0,0.0,0.0,0.0,265.777587890625,5.65685415267944,6.0,0.0,0.0,249.354232788086,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,258.468414306641,0.333333343267441,2.0,0.0,0.0,0.0,142.002975463867,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.603553414344788,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,0.666666686534882,2.64273452758789,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.41421365737915,0.0,0.0,0.0,0.0,0.0,1.95710682868958,0.0,0.0,0.0
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,0.0,0.0,0.239799708127975,1.62030005455017,0.0,0.0,0.0,4.16666650772095,-0.177006289362907,0.901708245277405,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0592698305845261,0.495812296867371,0.0,0.0,0.0,0.979591846466064,-0.00216339901089668,0.117851130664349,195.020004272461,0.0589255653321743,0.0,2.0,0.0,0.0589255653321743,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,26.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.524207830429077,0.0,0.0,7.13445711135864,0.816496610641479,6.99655437469482,1.0,0.0,0.0,207.107940673828,1.0,8.21792888641357,0.0,0.0,214.032730102539,0.0,0.0,2.33209204673767,0.0,0.0,0.0,0.0,0.0,240.170623779297,0.333333343267441,0.0,0.0,0.0,0.0,58.1336135864258,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.227670907974243,0.0,26.0300006866455,0.176776692271233,0.0,0.0,0.0,0.0,1.0,1.0,4.40577745437622,0.0,0.0,0.0,0.288675129413605,2.8938467502594,26.0,0.0,0.0,0.0,0.0,2.38962864875793,0.0,0.0,1.64384686946869,0.5,0.0,0.0,0.40824830532074,0.0,1.12993609905243,0.0,1.41421353816986,0.0,0.433012694120407,0.288675129413605,0.0,3.8998122215271,0.0,0.0,0.0,0.0,0.0,2.20517730712891,0.0,0.0,0.0
-InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0,,0.0,0.708250761032104,4.05671739578247,0.0,,,17.0526313781738,-0.404155343770981,2.75565338134766,0.0,,,0.0,,9.83364868164062,-0.0678271874785423,1.8116819858551,0.0,0.0,0.0,5.47919130325317,0.195240318775177,1.16205608844757,1422.05004882812,0.0,-0.0913306251168251,4.0,0.621584832668304,0.020833333954215,347.0,1.0,0.338327020406723,0.0,0.0402469076216221,0.0,0.0,0.0,1.0,0.0,806.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.157134845852852,3.53277564048767,1.0,0.0,,0.0,,4.0,0.0,,5.24792766571045,,0.0,,0.28673329949379,0.0,,,0.0,,0.0,0.0,0.0,,,0.0240562614053488,0.0,1.08148372173309,0.0,0.0,0.0,4.0,,0.0,,,0.865444719791412,0.0,0.773526012897491,22.4578647613525,4.28463840484619,21.989107131958,0.0,0.0,0.0,978.4990234375,3.97737908363342,25.6570148468018,,0.0,1075.9560546875,0.0,,30.3721370697021,,0.0,29.649133682251,2.0,0.0,1364.93688964844,0.5,0.0,0.0,,,1439.69506835938,0.0,0.0,3.0,26.0,,1240.61547851562,,,0.0,,0.612214744091034,,48.9500007629395,0.859746098518372,0.0,,,0.0,1.0,,14.0875759124756,0.95635324716568,0.0,,0.673540234565735,9.26107978820801,84.0,,,0.0,0.0,6.94907760620117,,0.136082768440247,5.71924829483032,5.32817316055298,,0.0,1.85495853424072,,4.56478214263916,0.0,7.54479265213013,,3.24797606468201,3.42327094078064,0.0,12.1161212921143,0.0,,,4.310142993927,2.07142686843872,6.24940156936646,1.32377338409424,,
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,,0.0,0.194561034440994,1.96649312973022,0.0,,,9.09090900421143,-0.0550956837832928,1.23998939990997,0.0,,,0.650697648525238,,4.13265323638916,-0.0229310318827629,0.674605369567871,0.0,0.0,0.0,2.5,0.00309319095686078,0.408430278301239,146.039993286133,0.0,0.0194506403058767,0.0,0.167441725730896,0.0277777779847383,113.0,1.0,0.047724973410368,0.0,0.0284601077437401,0.0,0.0,0.0,0.75,0.0,162.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.107038088142872,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.208028450608253,0.0,,,0.0,,0.0,,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.707450389862061,,0.0,13.6833953857422,0.0,12.6052093505859,0.0,,0.0,428.495727539062,0.0,16.1031150817871,,0.0,472.4013671875,0.0,,15.3249225616455,,0.0,10.1587371826172,4.0,,582.686279296875,0.428571432828903,1.0,0.0,,,482.127716064453,,,0.0,13.0,,244.188049316406,,,,,0.340352326631546,,51.2099990844727,0.295987874269485,0.0,,,1.0,,,8.26758480072021,0.248114690184593,0.0,,0.70412415266037,5.23638200759888,50.0,,,0.0,0.0,4.43307065963745,,0.16666667163372,3.41157078742981,4.88359355926514,,0.0,1.53323936462402,,2.26314687728882,,6.59753942489624,,1.58155786991119,1.55943465232849,,5.55870962142944,0.0,,,1.48758697509766,1.06115663051605,2.93449974060059,0.582466721534729,,
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,,0.0,0.00121357454918325,1.83915197849274,0.0,,,6.125,-0.000279268540907651,1.25107300281525,0.0,,,0.0,,3.11111116409302,-0.000278649618849158,0.713712811470032,,0.0,0.0,1.79999995231628,-4.63812102680095e-05,0.407100260257721,268.0,0.0,-2.44767352342024e-06,1.0,0.123928338289261,0.0320750139653683,60.0,1.0,0.0453609228134155,0.0,0.0226804614067078,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,0.0,1.0,0.0,,0.0,,1.0,0.0,,4.0,,,,0.117851130664349,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.843566119670868,,0.0,8.0,2.00414514541626,8.0,0.0,,0.0,380.579162597656,0.5,9.0,,0.0,395.764465332031,0.0,,7.0,,0.0,3.0,5.0,,444.308013916016,0.400000005960464,0.0,0.0,,,321.839263916016,,,1.0,7.0,,118.681030273438,,,,,0.253933906555176,,0.0,0.253933906555176,0.0,,,0.0,,,5.81999111175537,0.169289261102676,0.0,,0.20412415266037,3.9318516254425,34.0,,,0.0,0.0,2.91228413581848,,0.0,2.30209517478943,7.73231601715088,,0.0,0.492799282073975,,1.59538793563843,,3.96540641784668,,0.594861328601837,1.10517168045044,,5.09385824203491,0.0,,,0.492799282073975,0.348461717367172,2.97134375572205,0.144337564706802,,
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,0.0,0.0,0.0898816660046577,1.39193475246429,0.0,0.0,0.0,7.0,-0.0312512777745724,0.698135018348694,0.0,0.0,0.0,0.0,0.0,6.0,-0.0216246005147696,0.359053403139114,0.0,0.0,0.0,6.0,0.00188035704195499,0.170555755496025,282.010009765625,0.0,0.0119093786925077,3.0,0.0527046285569668,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.871453404426575,0.0,0.0,7.77446889877319,1.91925978660583,6.33209180831909,0.0,0.0,0.0,251.791549682617,0.0,5.33209180831909,0.0,0.0,227.925369262695,0.0,0.0,4.33209180831909,0.0,0.0,3.33209204673767,0.0,0.0,188.574081420898,0.5,0.0,0.0,0.0,0.0,142.990936279297,0.0,0.0,2.0,4.0,0.0,96.9955673217773,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,0.0,3.41421365737915,22.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,0.0,1.20710682868958,5.67623996734619,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.0,0.353553384542465,0.0,4.7232346534729,0.0,0.0,0.0,0.0,0.176776692271233,2.67316436767578,0.0,0.0,1.0
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,0.0,0.0,0.141942262649536,2.61569428443909,0.0,0.0,0.0,9.0,-0.0716133192181587,1.76845729351044,0.0,0.0,0.0,0.0,0.0,4.83950614929199,-0.044579342007637,1.36479914188385,0.0,0.0,0.0,2.88000011444092,0.0684031695127487,0.569774031639099,369.029998779297,0.111803397536278,-0.0171613190323114,6.0,0.291087687015533,0.079056940972805,-1179869184.0,0.0,0.12677313387394,0.0,0.0559016987681389,0.0,0.0,0.0,999.0009765625,0.0,8000000000.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0721687823534012,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,24.7854957580566,0.0,10.4502935409546,0.0,0.0,0.0,409.889038085938,0.0,11.4502935409546,0.0,0.0,418.554473876953,0.0,0.0,7.44227266311646,0.0,0.0,7.90347480773926,0.0,0.0,471.319366455078,0.999000012874603,0.0,0.0,0.0,0.0,252.324783325195,0.0,0.0,4.0,5.0,0.0,174.441711425781,0.0,0.0,0.0,0.0,0.335410207509995,0.0,3.24000000953674,0.522057831287384,0.0,1.0,0.0,0.0,0.0,0.0,5.81999111175537,0.291087687015533,0.0,0.0,0.20412415266037,3.9318516254425,34.0,0.0,0.0,0.0,0.0,2.93915748596191,0.0,0.0,2.17166829109192,7.38313722610474,0.0,0.0,0.433012694120407,0.0,1.70728635787964,0.0,0.0,0.0,0.654647946357727,0.696923434734344,1.0,7.04849243164062,0.0,0.0,0.0,0.348461717367172,0.348461717367172,3.75046706199646,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,0.0,0.0,0.11703085154295,1.0847235918045,0.0,0.0,0.0,5.0,-0.0255871210247278,0.34111151099205,0.0,0.0,0.0,0.0,0.0,2.25,-0.0567383207380772,0.0,0.0,0.0,0.0,4.0,0.0238100159913301,0.0,149.020004272461,0.0,0.0,1.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,1.0,0.0,0.182574182748795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.762305915355682,0.0,0.0,6.13445711135864,0.5,4.49827718734741,1.0,0.0,0.0,135.562606811523,1.0,4.8303689956665,0.0,0.0,119.192932128906,0.0,0.0,2.719651222229,0.0,0.0,0.0,0.0,0.0,103.070640563965,0.333333343267441,0.0,0.0,0.0,0.0,42.2271041870117,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.105409257113934,0.0,46.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.30902099609375,0.0,0.0,0.0,0.0,0.0,1.65204572677612,0.0,0.0,1.0
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,0.00670999940484762,2.48803377151489,0.0,0.0,0.0,8.0,-0.00372301391325891,0.75,0.0,0.0,0.0,0.0,0.0,3.9375,0.00121886190026999,0.333333343267441,0.0,0.0,0.0,7.19999980926514,0.000971426081378013,0.333333343267441,385.0,0.0,-0.0045738616026938,0.0,0.0,0.0,56.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.707610785961151,0.0,1.62865054607391,8.0,3.26598644256592,7.0,0.0,0.0,0.0,387.452789306641,4.0,8.0,0.0,0.0,369.910003662109,0.0,0.0,5.0,0.0,0.0,4.0,0.0,0.0,381.741851806641,0.400000005960464,0.0,0.0,0.0,0.0,248.440658569336,0.0,0.0,4.0,5.0,0.0,185.932998657227,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.16666667163372,0.0,0.0,0.0,2.0,0.0,0.0,6.56891393661499,0.333333343267441,0.0,0.0,0.816496610641479,3.62589764595032,30.0,0.0,0.0,0.0,0.0,3.3650438785553,0.0,0.0,1.32136726379395,1.0,0.0,0.0,0.577350258827209,0.0,0.666666686534882,0.0,2.82842707633972,0.0,0.333333343267441,0.666666686534882,0.0,6.154700756073,0.0,0.0,0.0,0.666666686534882,0.0,2.91068363189697,0.0,0.0,0.0
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,,0.0,0.181664764881134,2.56943154335022,0.0,,,8.10000038146973,-0.0240414384752512,1.73962295055389,0.0,,,0.333333343267441,,2.93877553939819,-0.0577391237020493,0.841646730899811,0.0,0.0,0.0,1.75,-0.0239803940057755,0.51725047826767,106.040000915527,0.0,-0.0330932587385178,0.0,0.168355166912079,0.020833333954215,80.0,0.0,0.0309523809701204,0.0,0.0658794566988945,0.0,0.0,0.0,0.666666686534882,0.0,111.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,6.0,,0.222222223877907,3.30192732810974,0.0,0.0,,0.0,,4.0,0.0,,4.32192802429199,,0.0,,0.456426292657852,0.0,,,0.0,,0.0,0.0,0.0,,,0.123809523880482,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.579173505306244,0.0,0.0,26.9744453430176,0.0,14.5676584243774,0.0,,0.0,558.199890136719,0.0,23.1353168487549,,0.0,620.203002929688,0.0,,30.6225395202637,,0.0,16.4316291809082,2.0,,803.541687011719,0.400000005960464,0.0,0.0,,,656.758361816406,,0.0,0.0,13.0,,259.969329833984,,,0.0,,0.92061972618103,,40.4599990844727,0.738453805446625,0.0,,,0.0,0.0,,7.72361469268799,0.889094352722168,0.0,,0.942809045314789,4.60906076431274,48.0,,,0.0,0.0,4.380539894104,,0.333333343267441,3.42994904518127,0.333333343267441,,0.0,2.15380668640137,,2.10210156440735,0.0,5.65685415267944,,2.17273211479187,1.57683420181274,0.0,6.31691455841064,0.0,,,3.37359476089478,0.601579308509827,3.23580765724182,0.111111111938953,,
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,,0.0,0.0506902299821377,2.39980983734131,0.0,,,8.10000038146973,-0.025633567944169,1.39897406101227,0.0,,,0.0,,4.0,-0.00412892922759056,0.959148287773132,,0.0,0.0,2.65088748931885,0.0080105010420084,0.535475373268127,439.010009765625,0.0,-0.00626318762078881,1.0,0.255924791097641,0.0277777779847383,92.0,1.0,0.0706728920340538,0.0,0.0416666679084301,0.0,0.0,0.0,1.0,0.0,124.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,,,0.25,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,,,,0.818899035453796,,0.16666667163372,10.3599882125854,3.11784672737122,10.3323707580566,0.0,,0.0,519.255737304688,1.54438960552216,12.498556137085,,0.0,551.062561035156,0.0,,10.3323707580566,,0.0,7.33237028121948,4.0,,654.420471191406,0.5,0.0,0.0,,,529.602111816406,,,3.0,10.0,,322.82080078125,,,,,0.328263133764267,,12.0299997329712,0.43341326713562,0.0,,,0.0,,,7.39734125137329,0.39789667725563,0.0,,0.492799282073975,4.8256983757019,44.0,,,0.0,0.0,3.92647814750671,,0.0,2.7419216632843,4.32963848114014,,0.0,0.777317047119141,,2.23016285896301,,5.67623996734619,,1.21420383453369,1.4678041934967,,6.51650762557983,0.0,,,1.30219197273254,0.788948774337769,3.63202738761902,0.260110020637512,,
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,0.0,0.0,0.53695148229599,4.23136281967163,0.0,0.0,0.0,18.0,-0.333634793758392,2.62245202064514,0.0,0.0,0.0,0.0909090936183929,0.0,13.4320983886719,0.117190361022949,1.71209478378296,0.0,0.0,0.852802872657776,13.2871971130371,-0.0435490682721138,1.00230050086975,1543.0400390625,0.0,-0.00943206343799829,10.0,0.620345115661621,0.0,388.0,0.0,0.376150250434875,0.0,0.0,0.0,0.0,0.0,0.875,0.0,891.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.111111111938953,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0909090936183929,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.50250244140625,0.0,0.0666666701436043,21.0978755950928,3.19239592552185,18.9925518035889,0.0,0.0,0.0,746.705932617188,0.666666686534882,21.5414905548096,0.0,0.0,741.867126464844,0.0,0.0,18.9925518035889,0.0,0.0,17.9925518035889,0.0,0.0,762.90283203125,0.466666668653488,2.0,0.0,0.0,0.0,721.759643554688,0.0,0.0,4.0,17.0,0.0,668.157836914062,0.0,0.0,0.0,0.0,0.16666667163372,0.0,52.5999984741211,0.201184466481209,0.0,0.0,0.0,0.0,0.0,2.0,13.6399822235107,0.142258897423744,0.0,0.0,0.577350258827209,8.70190715789795,70.0,0.0,0.0,0.0,0.0,6.48636436462402,0.0,0.0,4.20679569244385,12.6958742141724,0.0,0.0,0.816496610641479,0.0,2.96697902679443,0.0,5.08435297012329,0.0,0.985598564147949,1.56472265720367,0.0,11.7040605545044,0.0,0.0,0.0,0.696923434734344,1.01803767681122,7.01516723632812,0.657361328601837,0.0,0.0
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,2.0,0.0,0.0,0.231628805398941,0.493004471063614,0.0,0.0,0.0,5.0,-0.00801251549273729,0.15811388194561,0.0,0.0,0.0,0.0,0.0,4.0,-0.100561283528805,0.0353553406894207,0.0,0.0,0.0,4.0,-0.0751581862568855,0.0,16.0200004577637,0.0,0.0679175853729248,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.655431747436523,0.0,0.0,5.71997594833374,0.0,4.33237028121948,0.0,0.0,0.0,88.4239807128906,0.0,3.33237051963806,0.0,0.0,75.6592254638672,0.0,0.0,2.33237051963806,0.0,2.0,1.35998809337616,0.0,0.0,54.120532989502,0.5,0.0,0.0,0.0,0.0,29.114709854126,0.0,0.0,0.0,2.0,0.0,10.7764472961426,0.0,0.0,0.0,0.0,0.0,0.0,47.5800018310547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,2.0,0.0,0.0,0.0,0.0,0.0,2.60153388977051,0.0,0.0,0.0,0.0,0.0,1.15432035923004,0.0,0.0,0.0
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,0.0,0.0,0.117957569658756,4.70677804946899,0.0,0.0,0.0,6.50887584686279,-0.025341572239995,3.94280910491943,0.0,0.0,0.0,0.0,0.0,2.02500009536743,-0.0262378212064505,3.64862942695618,0.0,0.0,0.0,0.816326558589935,-0.00696497270837426,3.05985927581787,619.010009765625,0.0,-0.000417841045418754,5.0,1.95335066318512,0.232307806611061,101.0,0.0,1.23965048789978,0.0,0.503899335861206,4.0,0.0,0.0,0.666666686534882,0.0,126.0,0.0,0.0,0.0,0.0,0.0,0.0,0.247193872928619,0.0,1.0,0.0,0.617830872535706,5.29611921310425,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.764964818954468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.372053116559982,0.0,0.0,11.7744693756104,0.0,13.3320922851562,4.0,0.0,0.0,735.814514160156,0.0,20.6641845703125,0.0,0.0,905.466735839844,0.0,0.0,17.3283672332764,0.0,0.0,5.66418409347534,0.0,0.0,1353.38110351562,0.400000005960464,0.0,0.0,0.0,0.0,1026.94812011719,0.0,0.0,0.0,16.0,0.0,285.347045898438,0.0,0.0,0.0,0.0,1.51740801334381,0.0,17.0699996948242,2.68967580795288,0.0,0.0,0.0,0.0,0.0,0.0,7.42228507995605,3.83268976211548,0.0,0.0,0.93403172492981,5.32649993896484,66.0,0.0,0.0,0.0,0.0,5.2898383140564,0.0,0.19245009124279,4.69813776016235,4.35275268554688,0.0,0.0,2.16212153434753,0.0,4.19731521606445,0.0,13.6409406661987,0.0,3.5809805393219,3.73612689971924,0.0,6.75318336486816,0.0,0.0,0.0,5.53957986831665,2.39275622367859,4.86395740509033,1.64162373542786,0.0,0.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,,0.0,0.0840796306729317,2.17341661453247,0.0,,,8.10000038146973,-0.00257960730232298,1.25411629676819,0.0,,,0.5,,3.40828394889832,-0.00837613362818956,0.774217426776886,0.0,0.0,0.0,2.28571438789368,-0.0256409123539925,0.444135636091232,106.040000915527,0.0,-0.0334631837904453,0.0,0.147373199462891,0.0277777779847383,80.0,0.0,0.0402064956724644,0.0,0.043919637799263,0.0,0.0,0.0,0.666666686534882,0.0,117.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.131445854902267,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.300785630941391,0.0,,,0.0,,0.0,,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.607046842575073,0.0,0.0,19.6216793060303,0.0,13.2248544692993,0.0,,0.0,441.793731689453,0.0,18.6744976043701,,0.0,482.695373535156,0.0,,16.5642127990723,,0.0,12.8885631561279,4.0,,590.271484375,0.400000005960464,0.0,0.0,,,457.109893798828,,,0.0,11.0,,231.102996826172,,,,,0.387792229652405,,34.1399993896484,0.413243144750595,0.0,,,0.0,0.0,,7.56047773361206,0.394697576761246,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.27587413787842,,0.16666667163372,2.91976571083069,3.53277564048767,,0.0,1.38960480690002,,2.08652830123901,0.0,5.11154460906982,,1.52280783653259,1.57210290431976,,5.70700454711914,0.0,,,1.98179233074188,0.603098630905151,2.97706913948059,0.328532844781876,,
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,,0.0,0.103906683623791,2.37012577056885,0.0,,,9.09090900421143,-0.00255766417831182,1.52217960357666,0.0,,,0.5,,3.59999990463257,-0.0188367776572704,0.804396867752075,0.0,0.0,0.0,2.21453285217285,-0.0094991372898221,0.491932690143585,146.050003051758,0.0,-0.050866961479187,0.0,0.188189432024956,0.0240562614053488,99.0,0.0,0.0505683682858944,0.0,0.0519244112074375,0.0,0.0,0.0,1.0,0.0,152.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.175366476178169,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,1.0,,0.358800143003464,0.0,,,0.0,,0.0,0.0,0.0,,,0.0669770687818527,0.0,0.0,0.0,0.0,0.200000002980232,0.0,,0.0,,,0.574429869651794,0.0,0.0,20.98166847229,0.0,14.3910398483276,0.0,,0.0,527.329528808594,0.0,21.0068683624268,,0.0,586.346557617188,0.0,,22.3388557434082,,0.0,14.0547485351562,3.0,,752.506042480469,0.5,0.0,0.0,,,629.526062011719,,0.0,0.0,14.0,,300.232696533203,,,,,0.645722270011902,,60.1599998474121,0.556003272533417,0.0,,,0.0,0.0,,8.43072128295898,0.587847352027893,0.0,,0.971404492855072,5.10906076431274,52.0,,,0.0,0.0,4.7717170715332,,0.333333343267441,3.58154726028442,1.65096366405487,,0.0,2.12630128860474,,2.19468545913696,0.0,5.85380077362061,,2.02068448066711,1.74405467510223,,6.20700454711914,0.0,,,2.72215032577515,0.978095650672913,3.18241095542908,0.336287319660187,,
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,0.0,0.0278645977377892,0.373668938875198,0.0,0.0,0.0,4.0,0.0015789350727573,0.115470051765442,0.0,0.0,0.0,0.0,0.0,3.0,-0.0120510468259454,0.0,0.0,0.0,0.0,4.0,-0.00346018653362989,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.652936279773712,0.0,0.0,5.13445711135864,1.0,3.719651222229,0.0,0.0,0.0,73.0121459960938,0.0,2.49827718734741,0.0,0.0,56.7171516418457,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,35.2178611755371,0.333333343267441,1.0,0.0,0.0,0.0,14.790958404541,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.5900001525879,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.47177743911743,0.0,0.0,0.0,0.0,0.0,1.03554916381836,0.0,0.0,1.0
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,,0.0,0.22220940887928,2.2574245929718,0.0,,,8.10000038146973,-0.068333700299263,1.35164141654968,0.0,,,0.25,,3.40828394889832,0.0103888707235456,0.800312936306,0.0,0.0,0.0,1.99111115932465,-0.0687914490699768,0.487526714801788,135.029998779297,0.0,-0.0397771596908569,0.0,0.152287214994431,0.0240562614053488,80.0,1.0,0.0286874156445265,0.0,0.0519244112074375,0.0,0.0,0.0,0.666666686534882,0.0,115.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.184195280075073,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.32192802429199,,0.0,,0.336865305900574,0.0,,,0.0,,0.0,,0.0,,,0.0215165745466948,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.564663052558899,0.0,0.0,19.2616920471191,0.0,12.6159210205078,0.0,,0.0,493.759979248047,0.0,17.8997497558594,,0.0,543.41748046875,0.0,,17.5639343261719,,0.0,12.674220085144,3.0,,679.777954101562,0.400000005960464,1.0,0.0,,,553.189270019531,,,0.0,12.0,,257.094512939453,,,,,0.476471155881882,,37.2999992370605,0.50006091594696,0.0,,,1.0,0.0,,7.56047773361206,0.527648627758026,0.0,,0.6910440325737,4.73638200759888,46.0,,,0.0,0.0,4.06383609771729,,0.117851130664349,3.14904141426086,2.62074136734009,,0.0,1.4182003736496,,2.21913194656372,,7.48569059371948,,1.83720648288727,1.67126762866974,,5.79875659942627,0.0,,,2.34755921363831,0.587806642055511,3.05296468734741,0.212378948926926,,
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,3.26354885101318,0.0,0.0,0.0,11.0,-0.0120891109108925,2.05767750740051,0.0,0.0,0.0,0.0,0.0,10.0,-0.00252518872730434,1.2782210111618,0.0,0.0,0.0,10.0,-0.000196016044355929,0.778838753700256,979.010009765625,0.0,-6.19201682638959e-06,9.0,0.462333828210831,0.0,150.0,0.0,0.264419376850128,0.0,0.0,0.0,0.0,0.0,1.0,0.0,220.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.598388195037842,0.0,0.0,11.3599882125854,2.17015647888184,10.1661853790283,0.0,0.0,0.0,497.798522949219,0.0,9.16618537902832,0.0,0.0,470.896453857422,0.0,0.0,8.16618537902832,0.0,0.0,7.16618537902832,0.0,0.0,428.315948486328,0.5,0.0,0.0,0.0,0.0,378.086212158203,0.0,0.0,2.0,8.0,0.0,324.249298095703,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.3639612197876,0.0,0.0,0.0,0.0,5.41421365737915,38.0,0.0,0.0,0.0,0.0,3.47487378120422,0.0,0.0,2.20710682868958,13.1851243972778,0.0,0.0,0.0,0.0,1.38388347625732,0.0,0.0,0.0,0.0,0.853553414344788,0.0,7.94131135940552,0.0,0.0,0.0,0.0,0.515165030956268,5.11535501480103,0.301776707172394,0.0,0.0
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,1.0,0.0,0.0,0.0947911664843559,2.17824625968933,0.0,0.0,0.0,9.0,-0.0441078767180443,1.27350127696991,0.0,0.0,0.0,0.0,0.0,6.125,-0.00416907155886292,0.671020090579987,0.0,0.0,0.0,5.87755107879639,0.000961046782322228,0.339981645345688,412.010009765625,0.0,-7.7647615398746e-05,4.0,0.17838516831398,0.0,85.0,0.0,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,0.75,0.0,110.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0912870913743973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.745338261127472,0.0,0.142857149243355,9.77446937561035,3.37701892852783,8.33209228515625,1.0,0.0,0.0,348.017974853516,0.63245552778244,8.66418361663818,0.0,0.0,333.520843505859,0.0,0.0,7.66418409347534,0.0,1.0,5.33209180831909,0.0,0.0,320.554992675781,0.428571432828903,0.0,0.0,0.0,0.0,263.316528320312,0.0,0.0,1.0,7.0,0.0,188.75129699707,0.0,0.0,0.0,0.0,0.117254346609116,0.0,20.2299995422363,0.082911342382431,0.0,0.0,0.0,0.0,0.0,0.0,7.11288404464722,0.0586271733045578,0.0,0.0,0.288675129413605,4.30806064605713,32.0,0.0,0.0,0.0,0.0,3.009202003479,0.0,0.0,1.99740028381348,4.83240985870361,0.0,0.0,0.492799282073975,0.0,0.946923434734344,0.0,2.64805960655212,0.0,0.348461717367172,0.535074770450592,0.0,5.9303412437439,0.0,0.0,0.0,0.246399641036987,0.348461717367172,3.45090413093567,0.102062076330185,0.0,1.0
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,4.32420921325684,0.0,0.0,0.0,14.0,-0.0120891109108925,2.80767750740051,0.0,0.0,0.0,0.0,0.0,13.0,-0.00252518872730434,1.80855107307434,0.0,0.0,0.0,13.0909090042114,-0.000196016044355929,1.15383875370026,1582.01000976562,0.0,-6.19201682638959e-06,12.0,0.727498888969421,0.0,254.0,0.0,0.451919376850128,0.0,0.0,0.0,0.0,0.0,0.857142865657806,0.0,455.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.764281213283539,0.0,0.0,14.3599882125854,2.26892328262329,13.1661853790283,0.0,0.0,0.0,672.7998046875,0.0,12.1661853790283,0.0,0.0,645.845764160156,0.0,0.0,11.1661853790283,0.0,0.0,10.1661853790283,0.0,0.0,603.118774414062,0.461538463830948,0.0,0.0,0.0,0.0,552.595642089844,0.0,0.0,2.0,11.0,0.0,498.20947265625,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4852809906006,0.0,0.0,0.0,0.0,6.91421365737915,50.0,0.0,0.0,0.0,0.0,4.5355339050293,0.0,0.0,2.95710682868958,19.1782283782959,0.0,0.0,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,1.22855341434479,0.0,10.0626316070557,0.0,0.0,0.0,0.0,0.780330061912537,6.61535501480103,0.489276707172394,0.0,0.0
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,,0.0,0.17431016266346,3.16612553596497,0.0,,,12.4567470550537,-0.0481340959668159,2.02644681930542,0.0,,,0.5,,6.07438039779663,-0.0235756859183311,1.26051509380341,0.0,0.0,0.333333343267441,3.76923084259033,-0.00190581427887082,0.80852085351944,436.040008544922,0.0,-0.0435391068458557,0.0,0.321238815784454,0.0598527938127518,259.0,0.0,0.172450825572014,0.0,0.0368574000895023,0.0,0.0,0.0,1.0,0.0,489.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,12.0,,0.179206877946854,0.965489387512207,0.0,0.0,,0.0,,3.0,0.0,,5.0,,0.0,,0.247886165976524,0.0,,,0.0,,0.0,0.0,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.866321802139282,0.0,0.0,18.6833953857422,0.0,18.9373016357422,0.0,0.0,0.0,776.751037597656,0.0,25.0993919372559,,0.0,870.105224609375,0.0,,22.989107131958,,0.0,17.1587371826172,9.0,0.0,1105.35046386719,0.5,0.0,0.0,,,984.257629394531,1.0,0.0,0.0,20.0,,720.509521484375,,,0.0,,0.415133714675903,,43.3699989318848,0.450136780738831,0.0,,,0.0,0.0,,11.3804693222046,0.434214740991592,0.0,,0.90824830532074,7.75402021408081,78.0,,,0.0,0.0,6.76456069946289,,0.16666667163372,5.22563219070435,11.3306121826172,,0.0,1.85349261760712,,3.9848473072052,0.0,10.1704950332642,,2.2657356262207,3.10964512825012,0.0,8.36811065673828,0.0,,,2.58970403671265,1.85924303531647,4.72905445098877,1.21756958961487,,
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,0.0,0.0,0.0844352319836617,1.77174508571625,0.0,0.0,0.0,7.0,-0.0301410686224699,0.999393343925476,0.0,0.0,0.0,0.0,0.0,2.34375,-0.0126671520993114,0.102062076330185,0.0,0.0,0.0,2.66666674613953,0.000635935924947262,0.0,214.009994506836,0.0,-4.53322791145183e-05,1.0,0.0,0.0,34.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,44.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.525750935077667,0.0,0.0,0.0,0.0,0.0,0.079056940972805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.768234312534332,0.0,0.908560276031494,7.77446889877319,3.30192732810974,6.33209180831909,0.0,0.0,0.0,256.9697265625,0.0,8.99627590179443,0.0,0.0,253.423736572266,1.88988161087036,0.0,6.66418409347534,0.0,1.0,1.0,0.0,0.0,292.965393066406,0.5,0.0,0.0,0.0,0.0,174.417388916016,0.0,0.0,2.0,6.0,0.0,24.9295864105225,0.0,0.0,0.0,0.0,0.626202881336212,0.0,20.2299995422363,0.272406101226807,0.0,0.0,0.0,0.0,0.0,0.0,5.91421365737915,0.0,0.0,0.0,1.20710682868958,3.12132024765015,28.0,0.0,0.0,0.25,0.0,2.87132024765015,0.0,0.0,1.91421353816986,0.5,0.0,0.0,1.70710682868958,0.0,0.25,0.0,0.0,0.0,1.0,0.0,0.0,4.73167085647583,2.0,0.0,0.0,0.0,0.0,2.32294201850891,0.0,0.0,1.0
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,1.14222848415375,0.0,0.0,0.0,5.0,-0.0120891099795699,0.557677507400513,0.0,0.0,0.0,0.0,0.0,4.0,-0.0025251773186028,0.20412415266037,0.0,0.0,0.0,4.0,-0.000195963642909192,0.0,205.009994506836,0.0,-6.33497484159307e-06,3.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.760971546173096,0.0,0.0,5.35998821258545,1.65096366405487,4.16618537902832,0.0,0.0,0.0,156.73908996582,0.0,3.16618514060974,0.0,0.0,132.316009521484,0.0,0.0,2.16618514060974,0.0,0.0,1.16618525981903,0.0,0.0,95.8805923461914,0.5,0.0,0.0,0.0,0.0,57.0459022521973,0.0,0.0,2.0,2.0,0.0,22.8305397033691,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,0.0,0.0,0.0,2.11535501480103,0.0,0.0,0.0
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,,0.0,0.0329069122672081,3.12278246879578,0.0,,,6.125,-0.00684474408626556,2.73944735527039,0.0,,,0.0,,2.51999998092651,-0.0162376016378403,1.00885248184204,0.0,0.0,0.0,1.48760330677032,0.00684474408626556,0.573866784572601,88.0199966430664,0.0,-0.000215855310671031,0.0,0.218217894434929,0.0277777779847383,54.0,0.0,0.107142858207226,0.0,0.109108947217464,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.566946685314178,0.0,,,0.0,,0.0,,0.0,,,0.321428567171097,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.482112199068069,0.0,0.0,94.5161819458008,0.0,19.3053512573242,0.0,,0.0,617.538330078125,0.0,32.6107025146484,,0.0,659.08349609375,0.0,,73.8687896728516,,0.0,13.3053512573242,4.0,,781.005126953125,0.25,0.0,0.0,,,546.616271972656,,,0.0,8.0,,115.925437927246,,,,,1.76811492443085,,0.0,1.20980381965637,0.0,,,0.0,0.0,,5.98312759399414,1.17874324321747,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,,4.29827976226807,,1.04044008255005,1.02437734603882,,7.23732328414917,0.0,,,1.13807117938995,0.333333343267441,3.79131126403809,0.0833333358168602,,
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.031667448580265,11.1346120834351,0.0,0.0,0.0,4.0,-0.0237505864351988,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.00791686214506626,0.0,0.0,0.0,0.0,,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,9.41046524047852,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.50368195772171,0.0,0.0,335.915985107422,0.0,31.6977596282959,1.0,0.0,0.0,848.63427734375,0.0,334.915985107422,0.0,0.0,724.84375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,494.404205322266,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.577350258827209,1.73205077648163,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.18373870849609,0.0,0.0,0.0,0.0,0.0,4.39155054092407,0.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,0.0,0.221600770950317,1.78220152854919,0.0,0.0,0.0,6.0,-0.0728827565908432,0.620096862316132,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.110800169408321,0.0,0.0,0.0,0.0,3.0,0.0728825405240059,0.0,34.0400009155273,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.435703456401825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0829925015568733,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.534530937671661,1.0,0.0,22.559965133667,0.0,9.40175247192383,1.0,0.0,0.0,243.511444091797,0.0,18.6679725646973,0.0,0.0,232.625213623047,0.0,0.0,14.748517036438,0.0,0.0,0.0,0.0,0.0,229.193252563477,0.333333343267441,1.0,0.0,0.0,0.0,118.14525604248,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.497946888208389,0.0,44.0800018310547,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,0.666666686534882,2.64273452758789,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.29235076904297,0.0,0.0,0.0,0.0,0.0,2.07158923149109,0.0,0.0,1.0
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,0.237268537282944,2.41556549072266,0.0,0.0,0.0,6.125,-0.104425899684429,1.32820570468903,0.0,0.0,0.0,0.0,0.0,2.51999998092651,-0.124974563717842,0.982658863067627,0.0,0.0,0.0,1.79999995231628,0.101698681712151,0.467015862464905,385.019989013672,0.0,0.00906751491129398,2.0,0.219416096806526,0.0340206921100616,54.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.333333343267441,0.0,61.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.16666667163372,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.835808515548706,0.0,0.25,9.13445663452148,1.41421353816986,8.99655437469482,2.0,0.0,0.0,346.684783935547,2.30940103530884,11.660737991333,0.0,0.0,364.844573974609,0.0,0.0,7.88583660125732,0.0,0.0,3.0,0.0,0.0,433.217864990234,0.25,0.0,0.0,0.0,0.0,296.664611816406,0.0,0.0,4.0,7.0,0.0,106.41577911377,0.0,0.0,0.0,0.0,0.359116762876511,0.0,21.2600002288818,0.542609035968781,0.0,0.0,0.0,0.0,1.0,1.0,5.98312759399414,0.43643194437027,0.0,0.0,0.577350258827209,3.78769373893738,36.0,0.0,0.0,0.0,0.0,3.37694931030273,0.0,0.0,2.19858479499817,0.5,0.0,0.0,0.741581618785858,0.0,1.73736357688904,0.0,2.30940103530884,0.0,1.09341299533844,0.971404492855072,0.0,5.47716236114502,0.0,0.0,0.0,1.02022004127502,0.451184451580048,3.14970850944519,0.0,0.0,0.0
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,0.0,0.0,0.0251940470188856,4.72601795196533,0.0,0.0,0.0,9.0,-0.00602218974381685,0.985945522785187,0.0,0.0,0.0,0.0,0.0,2.31952667236328,-0.00643761642277241,1.3668464422226,0.0,0.0,0.0,8.0,-0.000122557787108235,0.0,657.010009765625,0.0,-1.46594538819045e-05,1.0,0.0,0.0,52.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,88.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,1.0,0.0,2.61113691329956,0.0,0.0,0.0,0.0,0.0,0.557677507400513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.966265261173248,0.0,3.29876971244812,9.35998821258545,2.5,8.16618537902832,0.0,0.0,0.0,493.097991943359,0.0,13.498556137085,0.0,0.0,513.050903320312,5.77350282669067,0.0,6.16618537902832,0.0,0.0,9.49855613708496,0.0,0.0,673.202880859375,0.5,0.0,0.5,0.0,0.0,352.305419921875,0.0,0.0,5.0,6.0,0.0,373.756896972656,0.0,0.0,0.0,0.0,0.9112309217453,0.0,26.0200004577637,2.78838777542114,0.0,0.0,0.0,0.0,0.0,0.0,7.707106590271,1.90450417995453,0.0,0.0,3.12132024765015,3.70710682868958,42.0,0.0,0.0,0.70710676908493,0.0,5.29809713363647,0.0,0.0,1.06066012382507,0.0,0.0,0.0,1.06066012382507,0.0,1.5909903049469,0.0,0.0,0.0,3.5355339050293,0.0,0.0,7.28445720672607,2.0,0.0,0.0,2.65165042877197,0.0,3.49578189849854,0.0,0.0,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,,0.0,0.351640582084656,2.04913735389709,0.0,,,9.09090900421143,-0.154692515730858,1.33986151218414,0.0,,,0.16666667163372,,4.13265323638916,-0.0545608550310135,0.767520546913147,0.0,0.0,0.516397774219513,2.21453285217285,0.0967643857002258,0.462006390094757,251.029998779297,0.0,-0.113830149173737,0.0,0.165331438183784,0.0240562614053488,101.0,1.0,0.0492044426500797,0.0,0.0344681032001972,0.0,0.0,0.0,1.0,0.0,154.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.164266422390938,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.219700336456299,0.0,,,0.0,,0.0,,0.0,,,0.0152145158499479,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.876560807228088,0.0,0.0,13.3234071731567,0.961124539375305,12.3283681869507,0.0,,0.0,477.889282226562,1.04004192352295,15.6604595184326,,0.0,527.120422363281,0.0,,16.7670211791992,,0.0,10.9925518035889,3.0,,665.341796875,0.5,1.0,0.0,,,586.152709960938,,,0.0,14.0,,319.019897460938,,,,,0.392601042985916,,46.5299987792969,0.415612012147903,0.0,,,1.0,0.0,,8.26758480072021,0.392622888088226,0.0,,0.606493055820465,5.27438688278198,50.0,,,0.0,0.0,4.23293828964233,,0.117851130664349,3.57280492782593,2.94168281555176,,0.0,1.51372230052948,,2.45243382453918,,7.06555128097534,,1.93947446346283,1.80933880805969,,6.07311105728149,0.0,,,2.29637384414673,0.996030151844025,3.09839057922363,0.336787670850754,,
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,,0.0,0.173288702964783,2.53573107719421,0.0,,,9.09090900421143,-0.121180921792984,1.84538280963898,0.0,,,0.0,,4.13265323638916,0.0598193369805813,0.967698037624359,0.0,0.0,0.0,2.21453285217285,-0.042984988540411,0.525134742259979,251.029998779297,0.0,0.0484238862991333,0.0,0.207572743296623,0.0240562614053488,101.0,1.0,0.0749108344316483,0.0,0.0620917864143848,0.0,0.0,0.0,1.0,0.0,154.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.184195280075073,2.38110160827637,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.353213131427765,0.0,,,0.0,,0.0,,0.0,,,0.114106573164463,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.821414470672607,,0.0,19.8472099304199,1.15470051765442,13.6161994934082,0.0,,0.0,610.031677246094,1.88988161087036,18.7893104553223,,0.0,671.35546875,0.0,,20.6858596801758,,0.0,14.2243795394897,3.0,,850.2587890625,0.5,0.0,0.0,,,756.562133789062,,,1.0,14.0,,400.731109619141,,,,,0.853322386741638,,32.5900001525879,0.841634333133698,0.0,,,1.0,,,8.26758480072021,0.847014546394348,0.0,,0.594819009304047,5.25321865081787,50.0,,,0.0,0.0,4.31605911254883,,0.232307806611061,3.53498530387878,2.70160007476807,,0.0,1.63774406909943,,2.47043418884277,,5.55315780639648,,2.14705300331116,1.68295919895172,,6.837721824646,0.0,,,2.6682186126709,0.82509046792984,3.55096817016602,0.350158929824829,,
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,,0.0,0.00474509876221418,2.58771324157715,0.0,,,7.11111116409302,-0.000931941729504615,1.66241073608398,0.0,,,0.0,,2.72222232818604,-0.00120459171012044,0.891346037387848,0.0,0.0,0.0,1.70414197444916,-0.00050750479567796,0.562731385231018,369.0,0.0,-0.000665234925691038,0.0,0.186004236340523,0.0240562614053488,67.0,3.0,0.0240562614053488,0.0,0.0721687823534012,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,3.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,0.0,,0.455341815948486,0.0,,,0.0,,0.0,,0.0,,,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,,,0.550435662269592,0.0,0.766309440135956,9.0,3.47938084602356,9.0,0.0,,0.0,487.7451171875,4.44149208068848,12.0,,0.0,525.672973632812,0.0,,10.0,,0.0,4.0,3.0,,663.194458007812,0.400000005960464,0.0,0.0,,,510.820190429688,,,3.0,10.0,,182.159240722656,,,,,0.790402293205261,,0.0,0.711787641048431,0.0,,,0.0,0.0,,6.85337114334106,0.838514804840088,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,0.0,5.85380077362061,,1.55802857875824,1.33160018920898,,6.23205089569092,0.0,,,2.07593297958374,0.504473328590393,3.23803377151489,0.0680413842201233,,
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,0.0,0.0,0.272491365671158,2.22801089286804,0.0,0.0,0.0,9.0,-0.18455383181572,0.725592255592346,0.0,0.0,0.0,0.0,0.0,4.83950614929199,0.077339380979538,0.307725459337234,0.0,0.0,0.5,5.87755107879639,-0.0248608682304621,0.198287114500999,328.019989013672,0.0,-0.00335005484521389,1.0,0.0680413842201233,0.0,74.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,104.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.16992521286011,0.0,0.0,0.0,0.456360816955566,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.785598278045654,0.0,0.721124768257141,10.5489377975464,2.21041893959045,8.99627590179443,1.0,0.0,0.0,322.956390380859,2.57512259483337,10.7707452774048,0.0,0.0,311.298675537109,0.0,0.0,8.66045951843262,0.0,0.0,5.33209180831909,0.0,0.0,320.116241455078,0.5,2.0,0.0,0.0,0.0,240.626846313477,0.0,0.0,3.0,7.0,0.0,179.935165405273,0.0,0.0,0.0,0.0,0.234708055853844,0.0,26.2999992370605,0.127031445503235,0.0,0.0,0.0,1.0,0.0,1.0,7.27602100372314,0.135305806994438,0.0,0.0,0.696923434734344,4.16390228271484,34.0,0.0,0.0,0.0,0.0,3.48461723327637,0.0,0.0,1.93373966217041,0.333333343267441,0.0,0.0,0.781474411487579,0.0,0.821975290775299,0.0,2.37841415405273,0.0,0.488641947507858,0.686886727809906,0.0,5.88541078567505,0.0,0.0,0.0,0.638071179389954,0.235702261328697,2.95679569244385,0.0,0.0,0.0
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,0.0,0.0,0.270854264497757,2.40070343017578,0.0,0.0,0.0,10.0,-0.165358111262321,1.30321621894836,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.0505840219557285,0.744736313819885,0.0,0.0,0.5,9.14285755157471,-0.0157026406377554,0.40160807967186,535.02001953125,0.0,-0.00452675018459558,5.0,0.180117547512054,0.0,111.0,0.0,0.0869001746177673,0.0,0.0,0.0,0.0,0.0,1.0,0.0,158.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.834520995616913,0.0,0.125,11.5489377975464,2.83101272583008,9.99627590179443,0.0,0.0,0.0,359.117279052734,0.755928933620453,10.7707452774048,0.0,0.0,339.638153076172,0.0,0.0,7.66418409347534,0.0,0.0,6.66418409347534,0.0,0.0,321.548858642578,0.5,1.0,0.0,0.0,0.0,262.498748779297,0.0,0.0,3.0,7.0,0.0,217.366500854492,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,26.2999992370605,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,1.0,7.81999111175537,0.0294627826660872,0.0,0.0,0.40824830532074,4.77005577087402,36.0,0.0,0.0,0.0,0.0,3.59673547744751,0.0,0.0,1.88502776622772,5.67623996734619,0.0,0.0,0.288675129413605,0.0,1.15613925457001,0.0,1.34123075008392,0.0,0.20412415266037,0.692513883113861,0.0,6.8520302772522,0.0,0.0,0.0,0.144337564706802,0.40129292011261,3.90403032302856,0.216506347060204,0.0,0.0
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,,0.0,0.114684239029884,2.03061723709106,0.0,,,10.0833330154419,0.00378092029131949,1.27134621143341,0.0,,,1.30139529705048,,4.296875,-0.0181348770856857,0.696064651012421,0.0,0.0,0.0,2.77777767181396,0.00140373723115772,0.407782405614853,124.059997558594,0.0,-0.0100824106484652,0.0,0.174396336078644,0.0277777779847383,126.0,0.0,0.0627942606806755,0.0,0.0248451996594667,0.0,0.200000002980232,0.0,0.75,0.0,206.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.0962250456213951,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,0.223606795072556,0.0,,,0.0,,0.0,0.0,0.0,,,0.0248451996594667,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.52228045463562,0.0,0.0,15.8178520202637,0.0,14.5462341308594,0.0,,0.0,423.609893798828,0.0,19.5420475006104,,0.0,473.367034912109,0.0,,18.321475982666,,0.0,12.9891061782837,4.0,,599.397521972656,0.428571432828903,0.0,0.0,,,512.763977050781,,,0.0,15.0,,282.708404541016,,,,,0.379914999008179,,68.2799987792969,0.32599276304245,0.0,,,0.0,0.0,,9.13782787322998,0.261677622795105,0.0,,1.0,5.60906076431274,56.0,,,0.0,0.0,5.16289377212524,,0.333333343267441,3.70211458206177,3.30192732810974,,0.0,2.0808801651001,,2.47831320762634,0.0,5.65685415267944,,2.0483078956604,1.65307700634003,,5.83682155609131,0.0,,,1.94267082214355,1.18122553825378,2.99887752532959,0.829344630241394,,
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,0.0,0.0603084452450275,2.31751441955566,0.0,0.0,0.0,5.0,-0.0199051816016436,1.38873016834259,0.0,0.0,0.0,0.0,0.0,4.0,0.00153926759958267,1.36370599269867,0.0,0.0,0.0,4.0,-0.0289087221026421,0.0,80.0199966430664,0.0,0.0171204134821892,3.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.618754029273987,0.0,0.0,91.5161819458008,0.0,15.3053512573242,0.0,0.0,0.0,292.561614990234,0.0,14.3053512573242,0.0,0.0,246.932342529297,0.0,2.0,13.3053512573242,0.0,0.0,44.2580909729004,0.0,0.0,177.120544433594,0.5,0.0,0.0,0.0,0.0,108.673385620117,0.0,0.0,2.0,2.0,0.0,41.9482917785645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,6.04924249649048,0.0,0.0,0.0,0.0,0.0,3.77746033668518,0.0,0.0,0.0
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,0.0,0.0,0.203130811452866,1.79207491874695,0.0,0.0,0.0,7.11111116409302,-0.0719456821680069,1.08684682846069,0.0,0.0,0.0,0.0,0.0,3.23966932296753,-0.0165916122496128,0.586622178554535,0.0,0.0,0.0,2.0,0.0193646661937237,0.297068983316422,184.020004272461,0.0,-0.0845097750425339,0.0,0.0854465588927269,0.0248451996594667,69.0,1.0,0.034988209605217,0.0,0.0124225998297334,0.0,0.0,0.0,0.666666686534882,0.0,88.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,3.0,0.0,0.0589255653321743,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.185395404696465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0340206921100616,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.964026391506195,0.0,0.0,10.1344566345215,1.15470051765442,9.66446208953857,0.0,0.0,0.0,382.354583740234,1.41421353816986,11.9965543746948,0.0,0.0,407.981964111328,0.0,0.0,9.8303689956665,0.0,0.0,5.8303689956665,4.0,0.0,483.518951416016,0.400000005960464,2.0,0.0,0.0,0.0,368.545684814453,0.0,0.0,1.0,9.0,0.0,168.444000244141,0.0,0.0,1.0,0.0,0.331430196762085,0.0,29.9599990844727,0.274361073970795,0.0,0.0,0.0,0.0,0.0,0.0,6.69023466110229,0.180004492402077,0.0,0.0,0.5,4.30453062057495,40.0,0.0,0.0,0.0,0.0,3.6421070098877,0.0,0.16666667163372,2.59263896942139,3.30192732810974,0.0,0.0,1.04044008255005,0.0,1.80083346366882,0.0,4.29827976226807,0.0,1.05473780632019,1.25044357776642,0.0,5.16486310958862,0.0,0.0,0.0,1.04044008255005,0.451184451580048,2.71453881263733,0.235702261328697,0.0,0.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,0.147537589073181,1.03125095367432,0.0,0.0,0.0,3.20000004768372,-0.0772636160254478,0.594819009304047,0.0,0.0,0.0,0.0,0.0,1.44000005722046,0.0034948168322444,0.340206921100616,0.0,0.0,0.0,0.639999985694885,0.0,0.0,101.01000213623,0.0680413842201233,0.0,2.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.176776692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.343233495950699,0.0,0.0,5.77446889877319,0.0,5.66418409347534,0.0,0.0,0.0,156.441818237305,0.0,5.66418409347534,0.0,0.0,156.167953491211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,155.737380981445,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.1400003433228,0.0,0.0,0.0,0.0,2.0,0.0,1.0,3.5355339050293,0.0,0.0,0.0,0.0,2.5,20.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,1.25,4.24264049530029,0.0,0.0,0.0,0.0,0.883883476257324,0.0,0.0,0.0,0.0,0.0,0.0,2.97716236114502,0.0,0.0,0.0,0.0,0.0,1.76595902442932,0.0,0.0,0.0
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,,0.0,0.543782472610474,4.55629539489746,0.0,,,18.0499992370605,-0.37078720331192,2.81839942932129,0.0,,,0.142857149243355,,10.6875,0.163005366921425,1.52746820449829,0.0,0.0,1.06904494762421,7.02551031112671,-0.0435579419136047,0.930149257183075,1384.0400390625,0.0,0.0168890338391066,6.0,0.532745957374573,0.0277777779847383,430.0,2.0,0.290439277887344,0.0,0.0277777779847383,0.0,0.0,0.0,0.875,0.0,1010.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.0962250456213951,2.40685200691223,4.0,0.0,2.0,0.0,,2.0,0.0,,5.32192802429199,,0.0,,0.25,0.0,,,0.0,,0.0,0.0,0.0,,,0.0277777779847383,0.0,0.142857149243355,2.0,0.0,0.0,2.0,,0.0,,,0.886453151702881,0.0,0.0666666701436043,23.0978755950928,3.46459126472473,21.9925518035889,0.0,0.0,0.0,971.58056640625,1.10981106758118,27.5414905548096,,0.0,1044.66137695312,0.0,,28.9851036071777,,0.0,25.9851036071777,4.0,0.0,1260.17785644531,0.466666668653488,2.0,0.0,,,1249.57495117188,0.0,0.0,4.0,25.0,,1061.470703125,,,0.0,,0.483683466911316,,52.5999984741211,0.522291541099548,0.0,,,0.0,0.0,2.0,14.7946825027466,0.523720979690552,0.0,,0.804737865924835,9.6850700378418,88.0,,,0.0,0.0,7.62099123001099,,0.235702261328697,5.95201110839844,10.1442365646362,,0.0,2.04044008255005,,4.1870813369751,0.0,11.8791465759277,,2.58874797821045,2.95102596282959,0.0,12.1850347518921,0.0,,,2.9657027721405,2.1556191444397,7.12942743301392,1.43797993659973,,0.0
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,1.0,,0.0,0.375940561294556,2.18073534965515,0.0,,,10.0833330154419,-0.224324896931648,1.4350973367691,0.0,,,0.0,,4.88888883590698,0.0857033133506775,0.798697352409363,0.0,0.0,0.5,2.77777767181396,-0.035259522497654,0.477908939123154,229.029998779297,0.0,0.0193642936646938,0.0,0.203031122684479,0.0277777779847383,138.0,2.0,0.0869697779417038,0.0,0.0277777779847383,0.0,0.0,0.0,1.0,0.0,210.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.107038088142872,1.31037068367004,0.0,0.0,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,0.20833332836628,0.0,,,0.0,,0.0,0.0,0.0,,,0.0138888889923692,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.90891969203949,0.0,0.0,13.9089260101318,1.02220594882965,13.1624612808228,0.0,,0.0,525.747924804688,0.908560276031494,16.6048374176025,,0.0,577.1376953125,0.0,,16.9928302764893,,1.0,11.660737991333,4.0,,717.514221191406,0.5,1.0,0.0,,,638.136169433594,,,0.0,15.0,,382.135833740234,,,,,0.387538462877274,,50.0900001525879,0.38329216837883,0.0,,,0.0,0.0,,8.97469139099121,0.330900698900223,0.0,,0.606493055820465,5.77438688278198,54.0,,,0.0,0.0,4.57458591461182,,0.117851130664349,3.91745018959045,4.88359355926514,,0.0,1.58205497264862,,2.49884915351868,1.0,8.04132747650146,,1.86607563495636,1.73876953125,,6.57311105728149,0.0,,,1.84254634380341,1.1175240278244,3.3614706993103,0.706875443458557,,
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,0.0,0.0,0.890281796455383,2.43217086791992,0.0,0.0,0.0,16.0,-0.734475255012512,1.35116112232208,0.0,0.0,0.0,0.75,0.0,9.07407379150391,0.798027396202087,0.787681818008423,0.0,0.0,2.83482241630554,5.77777767181396,-1.23931050300598,0.351763039827347,660.070007324219,0.0,1.15104699134827,3.0,0.18606473505497,0.0,177.0,0.0,0.0559016987681389,0.0,0.0,0.0,0.0,0.0,1.0,0.0,456.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.167705103754997,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0279508493840694,0.0,0.75,3.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.755017042160034,0.0,0.375,21.0068016052246,2.4594829082489,18.4873828887939,0.0,0.0,0.0,588.899108886719,2.13413596153259,24.6404800415039,0.0,0.0,621.6357421875,0.0,0.0,26.4799346923828,0.0,0.0,34.788459777832,0.0,0.0,746.401611328125,0.5,0.0,0.0,0.0,0.0,811.123657226562,0.0,0.0,6.0,21.0,0.0,803.0888671875,0.0,0.0,0.0,0.0,0.327790975570679,0.0,82.1399993896484,0.409616678953171,0.0,0.0,0.0,0.0,0.0,3.0,12.5520420074463,0.378075480461121,0.0,0.0,0.818217873573303,7.57811594009399,66.0,0.0,0.0,0.0,0.0,5.87522745132446,0.0,0.235702261328697,4.20324802398682,0.5,0.0,0.0,1.88553214073181,0.0,3.62589764595032,0.0,2.83482241630554,0.0,3.60926818847656,1.56294882297516,1.0,9.51802349090576,0.0,0.0,0.0,3.96697902679443,1.12993609905243,4.88291120529175,0.288675129413605,0.0,0.0
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,,0.0,0.34550267457962,2.22933149337769,0.0,,,10.0833330154419,-0.187499850988388,1.32074058055878,0.0,,,0.0,,3.3950617313385,0.0828855559229851,0.773996710777283,0.0,0.0,0.0,2.49307489395142,-0.0453797727823257,0.431912183761597,157.050003051758,0.0,-0.129949614405632,0.0,0.128793135285378,0.0240562614053488,98.0,1.0,0.0431502535939217,0.0,0.0350094325840473,0.0,0.0,0.0,0.666666686534882,0.0,183.0,0.0,0.0,,0.0,0.0,1.0,0.0680413842201233,,5.0,,0.170103460550308,1.65096366405487,0.0,1.65096366405487,,0.0,,3.0,0.0,,4.58496236801147,,1.0,,0.352636516094208,0.0,,,0.0,,0.0134987309575081,0.0,0.0,,,0.0549857392907143,0.0,0.0,0.0,0.00389674794860184,0.0,0.0,,0.0,,,0.579577028751373,0.0,0.0,18.3681640625,0.0,14.4933252334595,0.0,,0.0,430.265991210938,0.0,25.747428894043,,0.0,487.8076171875,0.0,,21.1528358459473,,0.0,20.3544292449951,3.0,,656.061096191406,0.400000005960464,0.0,0.0,,,561.957397460938,,,1.0,16.0,,336.720397949219,,,,,0.522438228130341,,26.0200004577637,0.557991981506348,0.0,,,0.0,0.0,,9.35337162017822,0.527409732341766,0.0,,2.00825381278992,5.40970230102539,60.0,,,0.288675129413605,0.0,5.86802673339844,,0.436886727809906,3.57036972045898,1.65096366405487,,0.117851130664349,2.55712699890137,,2.73935198783875,0.0,5.85380077362061,,3.83925700187683,2.07811546325684,,5.82125902175903,1.04004192352295,,,5.20578670501709,0.709433674812317,3.03263783454895,0.382482409477234,,
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,,0.0,0.152803882956505,2.81641101837158,0.0,,,9.09090900421143,-0.0610834360122681,1.73405861854553,0.0,,,0.0,,3.59999990463257,0.0195788647979498,1.17951917648315,0.0,0.0,0.0,2.21453285217285,-0.0640997514128685,0.547326564788818,146.039993286133,0.0,0.0484587363898754,0.0,0.312764346599579,0.0240562614053488,95.0,1.0,0.0364250354468822,0.0,0.0665826052427292,0.0,0.0,0.0,1.0,0.0,150.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.175366476178169,3.14734530448914,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.48071613907814,0.0,,,0.0,,0.0,0.0,0.0,,,0.0633829906582832,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.892047107219696,1.0,0.0,27.559965133667,0.0,15.4017524719238,0.0,,0.0,667.420104980469,0.0,23.8586921691895,,0.0,742.136169433594,0.0,,24.755241394043,,0.0,27.9870414733887,3.0,,956.652099609375,0.5,1.0,0.0,,,825.273681640625,,0.0,0.0,14.0,,465.261535644531,,,,,0.755504608154297,,44.0800018310547,0.959639012813568,0.0,,,0.0,0.0,,8.43072128295898,0.873608350753784,0.0,,0.993793487548828,5.10906076431274,52.0,,,0.0,0.0,4.80337953567505,,0.232307806611061,3.35415959358215,1.65096366405487,,0.0,1.83847367763519,,2.6792049407959,0.0,6.83080291748047,,2.72335362434387,1.46274888515472,,6.94705104827881,0.0,,,2.77096581459045,1.04373681545258,3.59553408622742,0.196418553590775,,
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,0.0,0.0,0.0296333432197571,0.788675129413605,0.0,0.0,0.0,4.0,-0.0120881423354149,0.288675129413605,0.0,0.0,0.0,0.0,0.0,3.0,-0.00252103852108121,0.0,0.0,0.0,0.0,4.0,-0.000207490578759462,0.0,132.009994506836,0.0,0.0,2.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.583471715450287,0.0,0.0,4.35998821258545,1.41421353816986,3.16618514060974,0.0,0.0,0.0,106.089729309082,0.0,2.16618514060974,0.0,0.0,83.7223052978516,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,51.9660339355469,0.333333343267441,0.0,0.0,0.0,0.0,21.2611293792725,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.99156379699707,0.0,0.0,0.0,0.0,0.0,1.61535501480103,0.0,0.0,0.0
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,,0.0,0.0804126188158989,2.3406867980957,0.0,,,7.11111116409302,-0.0270430836826563,1.56560659408569,0.0,,,0.0,,2.72222232818604,-0.00135584606323391,0.746419429779053,0.0,0.0,0.0,1.70414197444916,0.00203238637186587,0.452038556337357,184.020004272461,0.0,-0.0385079048573971,0.0,0.142817467451096,0.0240562614053488,67.0,1.0,0.0272772368043661,0.0,0.0620917864143848,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,0.0,,0.382536590099335,0.0,,,0.0,,0.0,,0.0,,,0.0944911167025566,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.59186589717865,,0.0,17.4872226715088,1.04004192352295,11.2838296890259,0.0,,0.0,475.268951416016,1.65096366405487,16.5676593780518,,0.0,516.411743164062,0.0,,16.5193958282471,,0.0,6.61592149734497,3.0,,646.012878417969,0.400000005960464,0.0,0.0,,,488.549041748047,,,1.0,10.0,,164.402740478516,,,,,0.752112150192261,,20.2299995422363,0.588023960590363,0.0,,,0.0,,,6.85337114334106,0.627822995185852,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,,5.85380077362061,,1.55802857875824,1.33160018920898,,5.81315803527832,0.0,,,2.07593297958374,0.504473328590393,3.02858734130859,0.0680413842201233,,
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,,0.0,0.141830280423164,2.00526142120361,0.0,,,9.09090900421143,0.00111918337643147,1.19616663455963,0.0,,,0.944940805435181,,3.59999990463257,-0.0298900306224823,0.686696887016296,,0.0,0.0,2.21453285217285,-0.0702929496765137,0.404188603162766,179.050003051758,0.0,-0.0121892811730504,0.0,0.114351935684681,0.0240562614053488,89.0,0.0,0.0311635658144951,0.0,0.0354054644703865,0.0,0.0,0.0,0.666666686534882,0.0,148.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.175366476178169,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,1.0,,0.262592285871506,0.0,,,0.0,,0.0,,0.0,,,0.0274249538779259,0.0,0.0,0.0,0.0,0.25,0.0,,,,,0.727836012840271,,0.0,14.0433835983276,0.0,12.7713947296143,0.0,,0.0,444.764465332031,0.0,17.767578125,,0.0,495.660827636719,0.0,,17.2107582092285,,0.0,13.9017562866211,3.0,,639.095947265625,0.400000005960464,0.0,0.0,,,539.649047851562,,,0.0,14.0,,293.870300292969,,,,,0.398336470127106,,80.3899993896484,0.402203172445297,0.0,,,0.0,,,8.43072128295898,0.395843178033829,0.0,,0.993793487548828,5.10906076431274,52.0,,,0.0,0.0,4.80337953567505,,0.232307806611061,3.37654876708984,1.65096366405487,,0.0,1.85140001773834,,2.50549149513245,,5.85380077362061,,2.5294976234436,1.89818668365479,,5.52032470703125,0.0,,,3.35758996009827,0.653482377529144,2.83907103538513,0.307529658079147,,
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,0.0,0.0,0.127010121941566,0.512281954288483,0.0,0.0,0.0,4.0,-0.0337489172816277,0.129099443554878,0.0,0.0,0.0,0.0,0.0,3.0,-0.0580213516950607,0.0,0.0,0.0,0.0,4.0,0.0282652117311954,0.0,88.0199966430664,0.0,0.0,2.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.457694292068481,0.0,0.0,5.13445711135864,0.0,3.49827718734741,0.0,0.0,0.0,81.9915924072266,0.0,2.49827718734741,0.0,0.0,65.1293182373047,0.0,0.0,1.55346596240997,0.0,0.0,0.0,0.0,0.0,39.5169258117676,0.333333343267441,0.0,0.0,0.0,0.0,15.3223676681519,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.43877744674683,0.0,0.0,0.0,0.0,0.0,1.22447609901428,0.0,0.0,1.0
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,,0.0,0.0722743794322014,3.79803276062012,0.0,,,10.0833330154419,-0.0152219869196415,1.86830317974091,0.0,,,0.0,,4.296875,-0.0169625096023083,1.09491646289825,0.0,0.0,0.0,4.59183692932129,-0.00777191715314984,0.803800761699677,652.010009765625,0.0,0.00241629546508193,2.0,0.352963477373123,0.0320750139653683,133.0,1.0,0.177594408392906,0.0,0.0226804614067078,1.0,0.0,0.0,0.75,0.0,217.0,0.0,0.0,,0.0,0.0,1.0,0.102062076330185,,5.0,,0.0721687823534012,0.0,2.0,0.333333343267441,,0.0,,1.0,0.0,,4.58496236801147,,0.0,,1.01123905181885,0.0,,,0.0,,0.15811388194561,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.762894749641418,0.0,0.5,12.7744693756104,3.10599422454834,12.3320922851562,0.0,,0.0,637.036560058594,0.5,16.9962768554688,,0.0,681.915161132812,2.0,,11.3320922851562,,0.0,8.33209228515625,5.0,,836.765686035156,0.428571432828903,0.0,0.0,,,620.172973632812,,,2.0,11.0,,446.368988037109,,,,,0.693022906780243,,20.2299995422363,0.604349613189697,0.0,,,0.0,0.0,,9.02709770202637,0.625695884227753,0.0,,1.76478433609009,5.57829809188843,56.0,,,0.353553384542465,0.0,5.60337114334106,,0.0,3.02733063697815,9.56307411193848,,0.0,1.18301272392273,,2.11295175552368,0.0,4.44554471969604,,1.26549184322357,1.77733075618744,,7.74817848205566,2.08548188209534,,,1.50829112529755,0.823749899864197,4.34139728546143,0.48041707277298,,
-InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,0.0,0.0,0.547123789787292,3.3754346370697,0.0,0.0,0.0,16.0,-0.360617637634277,1.83992266654968,0.0,0.0,0.0,0.200000002980232,0.0,11.484375,0.186753869056702,0.866504967212677,0.0,0.0,1.26491105556488,11.324444770813,-0.0341979824006557,0.458305925130844,985.039978027344,0.0,-0.317960739135742,6.0,0.263675808906555,0.0,288.0,0.0,0.106891006231308,0.0,0.0,0.0,0.0,0.0,0.857142865657806,0.0,590.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.333333343267441,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.200000002980232,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.664256989955902,0.0,0.0769230797886848,19.0978755950928,3.26492476463318,16.9925518035889,0.0,0.0,0.0,628.878173828125,0.63245552778244,19.5414905548096,0.0,0.0,623.559692382812,0.0,0.0,17.6567363739014,0.0,0.0,16.6567363739014,0.0,0.0,643.445922851562,0.461538463830948,2.0,0.0,0.0,0.0,599.980285644531,0.0,0.0,4.0,15.0,0.0,552.829406738281,0.0,0.0,0.0,0.0,0.12359693646431,0.0,52.5999984741211,0.115174010396004,0.0,0.0,0.0,2.0,0.0,2.0,12.2257680892944,0.104120783507824,0.0,0.0,0.577350258827209,7.70190715789795,62.0,0.0,0.0,0.0,0.0,5.77925729751587,0.0,0.0,3.75321888923645,6.99169063568115,0.0,0.0,0.816496610641479,0.0,2.34330940246582,0.0,5.05460739135742,0.0,0.813052535057068,1.63796746730804,0.0,10.0303344726562,0.0,0.0,0.0,0.977283895015717,1.03950572013855,5.71874380111694,0.47052201628685,0.0,0.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,0.0,0.0,0.550389409065247,4.42542695999146,0.0,0.0,0.0,17.0,-0.579319775104523,2.61653876304626,0.0,0.0,0.0,0.0,0.0,11.1111106872559,0.583196222782135,1.3947879076004,0.0,0.0,1.5,9.67901229858398,-0.310027956962585,0.883842825889587,1577.05004882812,0.0,-0.000262431451119483,9.0,0.607617795467377,0.0,236.0,0.0,0.286433756351471,0.0,0.0,0.0,0.0,0.0,1.0,0.0,616.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.182665541768074,0.0,0.0,0.0,0.0,0.0,0.0186432246118784,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.700260043144226,0.0,0.300000011920929,25.7482891082764,5.55088710784912,26.7372817993164,0.0,0.0,0.0,580.131408691406,0.0,28.3796081542969,0.0,0.0,571.311096191406,0.0,0.0,26.721622467041,0.0,0.0,26.721622467041,0.0,0.0,599.830810546875,0.5,0.0,0.0,0.0,0.0,601.969177246094,0.0,0.0,6.0,18.0,0.0,609.612976074219,0.0,0.0,0.0,0.0,0.290619105100632,0.0,54.5699996948242,0.3820461332798,0.0,0.0,0.0,0.0,0.0,3.0,12.9852809906006,0.367020457983017,0.0,0.0,0.926776707172394,8.18198013305664,68.0,0.0,0.0,0.176776692271233,0.0,6.1819806098938,1.0,0.0,4.15165042877197,8.99300861358643,0.0,0.0,1.43566012382507,0.0,2.78033018112183,0.0,0.0,0.0,2.03033018112183,1.81066012382507,0.0,11.6681098937988,0.0,0.0,0.0,1.88832521438599,1.46783006191254,7.08333921432495,0.640165030956268,0.0,0.0
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,,0.0,0.142325967550278,2.51506757736206,0.0,,,9.09090900421143,-0.0705810636281967,1.50982487201691,0.0,,,0.0,,5.625,-0.0114163802936673,0.851077735424042,0.0,0.0,0.0,3.78698229789734,0.00818302296102047,0.516910076141357,515.010009765625,0.0,0.00234811566770077,3.0,0.228993713855743,0.0320750139653683,135.0,0.0,0.117089278995991,0.0,0.0130945695564151,0.0,0.0,0.0,1.0,0.0,182.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.0721687823534012,0.0,2.0,0.0,,0.0,,1.0,0.0,,4.45943164825439,,0.0,,0.0680413842201233,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.927399158477783,0.0,0.0,11.7744693756104,1.9369683265686,11.6641836166382,0.0,,0.0,498.759460449219,0.200000002980232,12.9962759017944,,0.0,514.868774414062,0.0,,10.9962759017944,,0.0,7.66418409347534,5.0,,567.427673339844,0.5,0.0,0.0,,,466.389068603516,,,2.0,10.0,,316.722625732422,,,,,0.126679942011833,,9.22999954223633,0.157617628574371,0.0,,,0.0,0.0,,7.94131135940552,0.147793263196945,0.0,,0.20412415266037,5.43185186386108,46.0,,,0.0,0.0,3.99981784820557,,0.0,2.94067072868347,10.0198783874512,,0.0,0.433012694120407,,2.15882754325867,,3.94154000282288,,0.61237245798111,1.57320654392242,,6.91631984710693,0.0,,,0.649519026279449,0.781474411487579,4.11058950424194,0.450523793697357,,
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,,0.0,0.263285994529724,3.71904253959656,0.0,,,12.0714282989502,-0.211180791258812,2.27131295204163,0.0,,,0.0,,5.18559551239014,0.164931923151016,1.06239056587219,0.0,0.0,0.0,3.59183669090271,-0.107838593423367,0.713097870349884,394.049987792969,0.0,0.0185884088277817,0.0,0.335849225521088,0.0240562614053488,170.0,0.0,0.168016538023949,0.0,0.0653127580881119,0.0,0.0,0.0,1.0,0.0,321.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.184195280075073,2.40685200691223,0.0,0.0,,0.0,,3.0,0.0,,4.80735492706299,,0.0,,0.670190572738647,0.0,,,0.0,,0.0,0.0,0.0,,,0.151864215731621,0.0,0.0,1.0,0.0,0.0,2.0,,0.0,,,0.942065834999084,0.0,0.5,30.9199523925781,1.12924325466156,19.0664920806885,0.0,,0.0,851.107299804688,1.8685519695282,28.6062393188477,,0.0,937.197570800781,0.0,,35.3469047546387,,0.0,19.508487701416,3.0,,1199.36389160156,0.5,0.0,0.0,,,1064.66394042969,0.0,1.0,0.0,18.0,,714.386352539062,,,0.0,,1.16583096981049,,35.8300018310547,0.832568526268005,0.0,,,0.0,0.0,,10.7151784896851,0.961604595184326,0.5,,1.24456429481506,6.50290775299072,66.0,,,0.0,0.0,6.09064865112305,,0.402368932962418,4.54996919631958,1.65096366405487,,0.0,2.66405010223389,,2.67107915878296,0.0,6.4474196434021,,2.31010174751282,2.12895488739014,1.0,9.34147834777832,0.0,,,3.23732423782349,1.23252642154694,4.66078186035156,0.735593199729919,,
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,0.0,0.0,0.061121940612793,0.930903673171997,0.0,0.0,0.0,5.0,-0.0200450010597706,0.40824830532074,0.0,0.0,0.0,0.0,0.0,4.0,0.00138093659188598,0.117851130664349,0.0,0.0,0.0,4.0,-0.029267393052578,0.0,176.020004272461,0.0,0.0173704866319895,3.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.801336407661438,0.0,0.0,5.71997594833374,0.0,4.33237028121948,0.0,0.0,0.0,149.694702148438,0.0,3.33237051963806,0.0,0.0,126.857109069824,0.0,0.0,2.33237051963806,0.0,0.0,1.35998809337616,0.0,0.0,91.5453491210938,0.5,0.0,0.0,0.0,0.0,53.8754463195801,0.0,0.0,2.0,2.0,0.0,21.0899085998535,0.0,0.0,0.0,0.0,0.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,3.27602076530457,0.0,0.0,0.0,0.0,0.0,1.81649661064148,0.0,0.0,0.0
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,0.0,0.0,0.154891967773438,4.12144756317139,0.0,0.0,0.0,7.11111116409302,-0.0497996956110001,1.88171005249023,0.0,0.0,0.0,0.0,0.0,1.74222218990326,-0.0458194985985756,1.45207858085632,0.0,0.0,0.0,1.70414197444916,0.0146049540489912,0.90824830532074,553.010009765625,0.0510310381650925,0.00356825883500278,2.0,0.0,0.20412415266037,56.0,0.0,0.0,0.0,0.306186228990555,2.0,0.0,0.0,1.0,0.0,79.0,0.0883883461356163,0.0,0.0,0.0,0.0,2.0,0.353553384542465,0.0,0.0,0.0,0.530330061912537,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,1.69270539283752,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.921335518360138,0.0,1.88988161087036,9.77446937561035,3.26598644256592,9.66418361663818,0.0,0.0,0.0,475.127197265625,0.0,16.9925518035889,0.0,0.0,531.43994140625,4.61880207061768,0.0,8.0,0.0,0.0,4.0,0.0,0.0,775.13916015625,0.5,0.0,0.5,0.0,0.0,403.101196289062,0.0,0.0,4.0,8.0,0.0,154.188095092773,0.0,0.0,0.0,0.0,1.40104758739471,0.0,9.22999954223633,2.34077024459839,0.0,0.0,0.0,0.0,0.0,1.0,7.12132024765015,2.60828137397766,0.0,0.0,2.41421365737915,3.91421365737915,48.0,0.0,0.0,0.5,0.0,5.00520372390747,0.0,0.0,2.43566012382507,1.0,0.0,0.0,2.06066012382507,0.0,2.14904856681824,0.0,0.0,0.0,3.87132024765015,1.20710682868958,0.0,6.82246208190918,2.82842707633972,0.0,0.0,4.15165042877197,0.0,3.61535501480103,0.0,0.0,0.0
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,0.0,0.0,0.0883312448859215,1.84100019931793,0.0,0.0,0.0,6.0,-0.0346587747335434,1.05178368091583,0.0,0.0,0.0,0.0,0.0,5.0,-0.00149221054743975,0.566946685314178,0.0,0.0,0.0,5.33333349227905,0.00894169975072145,0.321428567171097,139.020004272461,0.0,-0.0426734127104282,4.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.576988756656647,0.0,0.0,21.4255065917969,0.0,8.90347480773926,0.0,0.0,0.0,256.993591308594,0.0,7.90347480773926,0.0,0.0,226.553848266602,0.0,0.0,6.90347480773926,0.0,0.0,5.90347480773926,0.0,0.0,176.570053100586,0.400000005960464,0.0,0.0,0.0,0.0,124.445877075195,0.0,0.0,2.0,3.0,0.0,73.07763671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.96540641784668,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,5.09621381759644,0.0,0.0,0.0,0.0,0.0,3.10356736183167,0.0,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,0.0,0.0,0.0781053677201271,2.16138195991516,0.0,0.0,0.0,7.11111116409302,-0.0343853570520878,1.38086748123169,0.0,0.0,0.0,0.0,0.0,3.23966932296753,-0.00732326786965132,0.70757257938385,0.0,0.0,0.0,2.0,0.000308536895317957,0.476322621107101,328.010009765625,0.0,0.000299054809147492,1.0,0.230735912919044,0.0215165745466948,77.0,1.0,0.0304290316998959,0.0,0.0367310903966427,0.0,0.0,0.0,1.0,0.0,90.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,0.0,0.142258897423744,0.333333343267441,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.246950581669807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.833133399486542,0.0,0.16666667163372,9.35998821258545,2.91253972053528,9.33237075805664,0.0,0.0,0.0,432.434173583984,1.59054148197174,11.498556137085,0.0,0.0,456.961700439453,0.0,0.0,9.33237075805664,0.0,0.0,4.16618537902832,3.0,0.0,544.679931640625,0.5,1.0,0.0,0.0,0.0,419.078277587891,0.0,0.0,2.0,9.0,0.0,173.076263427734,0.0,0.0,1.0,0.0,0.387668341398239,0.0,12.8900003433228,0.32911679148674,0.0,0.0,0.0,0.0,0.0,0.0,6.69023466110229,0.320374995470047,0.0,0.0,0.492799282073975,4.3256983757019,40.0,0.0,0.0,0.0,0.0,3.53414583206177,0.0,0.0,2.7127788066864,2.94168281555176,0.0,0.0,0.901047587394714,0.0,1.73736357688904,0.0,5.18735837936401,0.0,0.937443673610687,1.37377345561981,0.0,5.88637113571167,0.0,0.0,0.0,1.06903564929962,0.686886727809906,3.24182462692261,0.117851130664349,0.0,0.0
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.0,0.0,0.0,0.0841188654303551,2.44656038284302,0.0,0.0,0.0,8.0,-0.0306092798709869,1.41644489765167,0.0,0.0,0.0,0.0,0.0,2.51999998092651,-0.0112728346139193,0.16666667163372,0.0,0.0,0.0,2.22222232818604,-8.96886267582886e-05,0.0,305.010009765625,0.0,-8.76298727234825e-05,0.0,0.0,0.0,41.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,62.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.738465249538422,0.0,0.0,0.0,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.3379867374897,0.0,0.0,0.0,0.0645497217774391,0.0,3.0,0.0,0.0,0.0,0.0,0.788205206394196,0.0,1.94416129589081,8.77446937561035,1.94196712970734,7.33209180831909,1.0,0.0,0.0,341.209716796875,2.55577230453491,10.9962759017944,0.0,0.0,349.527862548828,2.37841415405273,0.0,9.99627590179443,0.0,1.0,2.0,0.0,0.0,432.374176025391,0.5,0.0,0.0,0.0,0.0,310.646331787109,0.0,0.0,3.0,9.0,0.0,57.6082992553711,0.0,0.0,0.0,0.0,1.42323648929596,0.0,20.2299995422363,0.490902841091156,0.0,0.0,0.0,0.0,0.0,0.0,6.78445720672607,0.120601132512093,0.0,0.0,1.33915197849274,3.50403594970703,34.0,0.0,0.0,0.20412415266037,0.0,3.49683523178101,0.0,0.696923434734344,2.47417974472046,0.0,0.0,0.20412415266037,2.93712306022644,0.0,0.40824830532074,0.0,0.5,0.0,1.63299322128296,0.0,0.0,5.6019139289856,1.0,0.0,0.0,0.40824830532074,0.0,2.7056577205658,0.0,0.0,1.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,,0.0,0.0571355521678925,1.59265899658203,0.0,,,7.11111116409302,0.000768145197071135,0.967012107372284,0.0,,,0.5,,3.23966932296753,-0.0163359250873327,0.549710214138031,,0.0,0.0,2.0,-0.0120759401470423,0.312413334846497,124.029998779297,0.0,-0.000895114382728934,0.0,0.0692608058452606,0.0320750139653683,69.0,0.0,0.0234242789447308,0.0,0.0143443830311298,0.0,0.0,0.0,0.666666686534882,0.0,88.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.0589255653321743,0.0,0.0,0.0,,0.0,,1.0,0.0,,4.16992521286011,,,,0.111803397536278,0.0,,,0.0,,0.0,,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.487287044525146,,0.0,10.9089260101318,0.0,10.2731170654297,0.0,,0.0,326.585784912109,0.0,12.7710237503052,,0.0,350.343994140625,0.0,,10.660737991333,,0.0,6.49455308914185,5.0,,409.316162109375,0.400000005960464,0.0,0.0,,,301.99365234375,,,0.0,9.0,,126.101943969727,,,,,0.189957499504089,,34.1399993896484,0.16965363919735,0.0,,,0.0,,,6.69023466110229,0.12663833796978,0.0,,0.5,4.30453062057495,40.0,,,0.0,0.0,3.6421070098877,,0.16666667163372,2.59263896942139,6.08364343643188,,0.0,1.04044008255005,,1.80083346366882,,3.04182171821594,,1.05473780632019,1.25044357776642,,4.65046167373657,0.0,,,1.04044008255005,0.451184451580048,2.49943876266479,0.235702261328697,,
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,1.0,0.0,0.0,0.09846381098032,3.73654103279114,0.0,0.0,0.0,13.0,-0.0162158533930779,2.39213347434998,0.0,0.0,0.0,0.0,0.0,12.0,-0.0282709784805775,1.51471710205078,0.0,0.0,0.0,12.0,-0.00442190608009696,0.946066737174988,1069.01000976562,0.0,-0.00031278096139431,10.0,0.580581843852997,0.0,216.0,0.0,0.348033368587494,0.0,0.0,0.0,0.0,0.0,1.0,0.0,364.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.597507238388062,0.0,0.0,13.3599882125854,2.24067330360413,12.1661853790283,0.0,0.0,0.0,577.542541503906,0.0,11.1661853790283,0.0,0.0,554.667053222656,0.0,0.0,10.1661853790283,0.0,1.0,9.16618537902832,0.0,0.0,516.010498046875,0.5,0.0,0.0,0.0,0.0,467.214233398438,0.0,0.0,1.0,10.0,0.0,413.832092285156,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.77817440032959,0.0,0.0,0.0,0.0,6.41421365737915,46.0,0.0,0.0,0.0,0.0,4.1819806098938,0.0,0.0,2.70710682868958,17.1586456298828,0.0,0.0,0.0,0.0,1.73743689060211,1.0,0.0,0.0,0.0,1.10355341434479,0.0,9.01828098297119,0.0,0.0,0.0,0.0,0.691941738128662,5.78426694869995,0.426776707172394,0.0,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,,0.0,0.355402946472168,2.015958070755,0.0,,,9.09090900421143,-0.1446892619133,1.3770934343338,0.0,,,0.25,,4.13265323638916,-0.0412480942904949,0.799119412899017,0.0,0.0,0.516397774219513,1.9753086566925,0.0059525347314775,0.425785154104233,251.029998779297,0.0,-0.0751284211874008,0.0,0.150117918848991,0.0240562614053488,97.0,1.0,0.0575552992522717,0.0,0.0344681032001972,0.0,0.0,0.0,1.0,0.0,150.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.164266422390938,2.38110160827637,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.198160603642464,0.0,,,0.0,,0.0,,0.0,,,0.0318100564181805,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.839766204357147,0.0,0.0,13.3234071731567,0.961124539375305,12.3283681869507,0.0,,0.0,482.715423583984,1.04004192352295,15.6604595184326,,0.0,534.674194335938,0.0,,18.0991134643555,,0.0,12.7670211791992,3.0,,678.915405273438,0.5,1.0,0.0,,,622.16748046875,,,0.0,15.0,,336.411285400391,,,,,0.429475396871567,,46.5299987792969,0.478892982006073,0.0,,,1.0,0.0,,8.26758480072021,0.424698114395142,0.0,,0.52578341960907,5.29122352600098,50.0,,,0.0,0.0,4.12667608261108,,0.19245009124279,3.68572473526001,3.14734530448914,,0.0,1.63915002346039,,2.70473051071167,,6.23320865631104,,2.42161870002747,1.62027525901794,,6.07311105728149,0.0,,,2.66466617584229,0.786432921886444,3.10437345504761,0.406526267528534,,
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,,0.0,0.184786841273308,2.18723678588867,0.0,,,11.0769233703613,0.0112488958984613,1.36651206016541,0.0,,,2.19557762145996,,4.48148155212402,-0.0279140081256628,0.779776215553284,0.0,0.0,0.0,2.72108840942383,-0.0653604194521904,0.430139660835266,133.070007324219,0.0,-0.0164732709527016,0.0,0.186881586909294,0.0240562614053488,135.0,0.0,0.0674854218959808,0.0,0.0322748608887196,0.0,0.200000002980232,0.0,0.75,0.0,246.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.146608799695969,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,0.0,,0.278170645236969,0.0,,,0.0,,0.0,0.0,0.0,,,0.0398475527763367,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.552248597145081,0.0,0.0,17.592321395874,0.0,15.8783264160156,0.0,,0.0,470.041442871094,0.0,22.2062301635742,,0.0,534.813110351562,0.0,,22.5391273498535,,0.0,19.4236030578613,3.0,,704.638000488281,0.428571432828903,0.0,0.0,,,640.5087890625,,,0.0,18.0,,394.561065673828,,,,,0.478860557079315,,88.5100021362305,0.469695717096329,0.0,,,0.0,0.0,,10.0080718994141,0.408507853746414,0.0,,1.20511829853058,6.01974439620972,62.0,,,0.0,0.0,5.70230436325073,,0.398974478244781,4.07534074783325,1.65096366405487,,0.0,2.486496925354,,3.05712747573853,0.0,5.85380077362061,,3.18600940704346,1.92928433418274,,6.20668458938599,0.0,,,3.51411080360413,1.22185516357422,3.13915109634399,0.868330419063568,,
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,,0.0,0.0791390165686607,2.60191416740417,0.0,,,8.59171581268311,-0.0437047258019447,1.78744292259216,0.0,,,0.0,,4.296875,0.000798790482804179,1.17496716976166,0.0,0.0,0.0,2.25,0.00336011056788266,0.74839848279953,352.010009765625,0.0,-2.30874684348237e-05,0.0,0.28460106253624,0.0569202154874802,140.0,2.0,0.160140365362167,0.0,0.0284601077437401,0.0,0.0,0.0,0.75,0.0,198.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,7.0,,0.117851130664349,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,0.16666667163372,0.0,,,0.0,,0.0,0.0,0.0,,,0.0277777779847383,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.783207416534424,0.0,0.0,12.3599882125854,0.0,13.3323707580566,0.0,,0.0,679.105163574219,0.0,16.3323707580566,,0.0,758.779113769531,0.0,,14.1661853790283,,0.0,10.1661853790283,9.0,,950.38134765625,0.428571432828903,2.0,0.0,,,821.53955078125,,0.0,0.0,14.0,,539.418640136719,,,,,0.38490018248558,,12.8900003433228,0.487477600574493,0.0,,,0.0,0.0,,8.22576808929443,0.477051168680191,0.0,,0.333333343267441,5.96632671356201,58.0,,,0.0,0.0,4.7961802482605,,0.0833333358168602,3.96632647514343,12.7816572189331,,0.0,0.942809045314789,,3.21114253997803,0.0,9.02609539031982,,1.5,2.55807828903198,,6.64336585998535,0.0,,,1.88561809062958,1.17851126194,3.92109823226929,0.833333313465118,,
-InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,0.0,0.0,0.345757186412811,4.32136821746826,0.0,0.0,0.0,17.0,-0.207821100950241,3.25481605529785,0.0,0.0,0.0,0.25,0.0,6.80529308319092,0.177105411887169,2.14066171646118,0.0,0.0,0.0,3.0625,-0.282187759876251,1.04178655147552,817.059997558594,0.0,0.139753714203835,3.0,0.636799693107605,0.0125000001862645,1935228928.0,0.0,0.135735049843788,0.0,0.0369551926851273,1.0,0.0,0.0,999.0009765625,0.0,16000000000.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0481125228106976,0.0,0.0,0.0,0.206136032938957,2.67269611358643,3.0,3.03934264183044,0.0,0.0,0.0,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.741279900074005,0.0,0.0,0.0,0.0,0.0,0.0510310381650925,0.0,0.0,1.0,0.0,0.247892439365387,0.0,0.0,3.0,0.0462905988097191,0.0,3.0,0.0,0.0,0.0,0.0,,0.0,0.655185341835022,28.0604515075684,3.62324571609497,18.9987106323242,1.0,0.0,0.0,1152.291015625,3.44513130187988,29.6904029846191,0.0,0.0,1327.97204589844,1.19055080413818,0.0,35.9934196472168,0.0,0.0,38.6536483764648,0.0,0.0,1884.35693359375,0.999000012874603,2.0,0.0,0.0,0.0,2085.41870117188,0.0,2.0,3.0,29.0,0.0,1581.49328613281,0.0,0.0,0.0,0.0,1.84601128101349,0.0,100.099998474121,2.50292420387268,0.5,0.0,0.0,0.0,0.0,0.0,12.3449354171753,2.28084921836853,0.0,0.0,1.35082602500916,7.48443508148193,78.0,0.0,0.0,0.0680413842201233,0.0,6.53431987762451,0.0,0.70412415266037,5.59839677810669,1.31037068367004,0.0,0.144337564706802,3.90695214271545,0.0,4.94639730453491,0.0,4.22385740280151,0.0,7.42279386520386,2.32439947128296,0.0,10.2650566101074,1.65096366405487,0.0,0.0,7.93607807159424,1.78029310703278,5.77244710922241,0.470672875642776,0.0,1.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,,0.0,0.145050957798958,2.20618438720703,0.0,,,5.76000022888184,-0.0684775412082672,1.6015739440918,0.0,,,0.0,,2.31952667236328,-0.00928083527833223,1.12212014198303,0.0,0.0,0.0,0.996539771556854,0.00477154599502683,0.609799146652222,252.009994506836,0.0510310381650925,0.000461352872662246,2.0,0.268060028553009,0.0867033451795578,70.0,1.0,0.133440062403679,0.0,0.0820131227374077,0.0,0.0,0.0,0.333333343267441,0.0,79.0,0.117851130664349,0.0,,0.0,0.0,0.0,0.25,,5.0,,0.294627815485001,1.0,1.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.160987630486488,0.0,,,0.0,,0.0,,0.0,,,0.0240562614053488,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.669159293174744,0.0,0.0,9.77446937561035,0.0,10.6641836166382,0.0,,0.0,446.05419921875,0.0,13.9962759017944,,0.0,506.601531982422,0.0,,9.66418361663818,,0.0,4.33209180831909,4.0,,660.2373046875,0.25,0.0,0.0,,,429.914581298828,,,1.0,9.0,,172.57861328125,,,,,0.383061289787292,,13.1400003433228,0.517322719097137,0.0,,,0.0,0.0,,6.10444784164429,0.391456961631775,0.0,,0.333333343267441,4.46632671356201,46.0,,,0.0,0.0,3.73552012443542,,0.0833333358168602,3.21632647514343,6.86171770095825,,0.0,0.942809045314789,,2.68676519393921,,6.6689920425415,,1.5,1.77903914451599,,5.13186311721802,0.0,,,1.41421353816986,0.936856329441071,3.17370295524597,0.560395419597626,,
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,,0.0,0.308171808719635,3.21972107887268,0.0,,,12.4567470550537,-0.16556915640831,2.07771754264832,0.0,,,0.25,,6.07438039779663,0.0665507242083549,1.29680478572845,0.0,0.0,0.70710676908493,3.49519896507263,-0.130318507552147,0.783696174621582,489.029998779297,0.0,0.0945027992129326,0.0,0.284300923347473,0.0598527938127518,238.0,1.0,0.144257128238678,0.0,0.0394060574471951,0.0,0.0,0.0,0.800000011920929,0.0,459.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,11.0,,0.203614637255669,3.14734530448914,0.0,0.0,,0.0,,3.0,0.0,,5.0,,0.0,,0.246426552534103,0.0,,,0.0,,0.0,0.0,0.0,,,0.0306620299816132,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.331647902727127,0.0,0.0,18.3234062194824,0.0,18.3283672332764,0.0,,0.0,821.005004882812,0.0,24.7670211791992,,0.0,919.78564453125,0.0,,24.3209190368652,,0.0,21.2056732177734,9.0,,1172.68969726562,0.444444447755814,1.0,0.0,,,1072.47143554688,,,0.0,21.0,,814.431091308594,,,,,0.459655255079269,,46.5299987792969,0.52942305803299,0.0,,,0.0,0.0,,11.3804693222046,0.504244685173035,0.0,,0.811611413955688,7.7708568572998,78.0,,,0.0,0.0,6.64261770248413,,0.19245009124279,5.33859014511108,10.1548261642456,,0.0,1.87561523914337,,4.31372308731079,0.0,11.4499855041504,,2.97497844696045,3.08332085609436,,8.45986270904541,0.0,,,3.57279539108276,1.59447717666626,4.82401323318481,0.992761492729187,,
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,,0.0,0.373808860778809,3.02578258514404,0.0,,,10.0833330154419,-0.150770723819733,2.01125001907349,0.0,,,0.16666667163372,,4.296875,-0.0715376883745193,1.27715063095093,0.0,0.0,0.516397774219513,2.25,0.092466413974762,0.738096058368683,229.039993286133,0.0,-0.1163340061903,0.0,0.302216380834579,0.020833333954215,112.0,1.0,0.111021906137466,0.0,0.0707661062479019,0.0,0.0,0.0,0.5,0.0,190.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.189678534865379,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.58496236801147,,0.0,,0.494525671005249,0.0,,,0.0,,0.0,,0.0,,,0.076562725007534,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.604467511177063,,0.0,57.5814971923828,0.711378633975983,18.9810428619385,0.0,,0.0,691.631530761719,1.27788615226746,28.9658107757568,,0.0,774.900512695312,0.0,,38.9343490600586,,0.0,33.1598777770996,2.0,,1013.08978271484,0.333333343267441,1.0,0.0,,,940.744995117188,,,0.0,17.0,,562.1337890625,,,,,0.887118935585022,,46.5299987792969,1.08039379119873,0.0,,,1.0,,,9.13782787322998,1.20313084125519,0.0,,0.798943161964417,5.68507051467896,56.0,,,0.0,0.0,4.75040674209595,,0.232307806611061,4.08406734466553,1.5,,0.0,2.07417607307434,,2.81586194038391,,6.60385465621948,,2.80964088439941,2.07271194458008,,7.95972204208374,0.0,,,3.7756769657135,1.08724701404572,3.99703764915466,0.454138457775116,,
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,,0.0,0.334244310855865,2.43926572799683,0.0,,,10.0833330154419,-0.120324537158012,1.58419382572174,0.0,,,0.25,,4.296875,-0.0198374856263399,0.93613600730896,0.0,0.0,0.40824830532074,2.49307489395142,-0.0936195105314255,0.494468659162521,352.029998779297,0.0,0.104990802705288,0.0,0.246500313282013,0.0240562614053488,122.0,1.0,0.111205689609051,0.0,0.0326073467731476,0.0,0.0,0.0,0.75,0.0,197.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.155437618494034,3.14734530448914,0.0,0.0,,0.0,,3.0,0.0,,4.58496236801147,,0.0,,0.306821972131729,0.0,,,0.0,,0.0,,0.0,,,0.0480966828763485,0.0,0.0,1.0,0.0,0.0,2.0,,,,,0.74851781129837,0.0,0.142857149243355,14.3234071731567,1.73205077648163,13.3283681869507,0.0,,0.0,560.180541992188,2.63586664199829,17.9925518035889,,0.0,621.234375,0.0,,18.3246440887451,,0.0,15.2093982696533,3.0,,806.11376953125,0.428571432828903,0.0,0.0,,,735.420654296875,,,1.0,16.0,,458.888580322266,,,,,0.570359647274017,,46.5299987792969,0.611829042434692,0.0,,,0.0,0.0,,9.13782787322998,0.499862968921661,0.0,,0.909242510795593,5.64706563949585,56.0,,,0.0,0.0,4.9724817276001,,0.232307806611061,3.7779233455658,1.65096366405487,,0.0,1.93399572372437,,2.89228701591492,,6.83080291748047,,2.79964995384216,1.73592889308929,,6.99576091766357,0.0,,,2.8740599155426,1.13298404216766,3.52813720703125,0.607878863811493,,
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,0.0,0.0,0.0772592276334763,1.0765768289566,0.0,0.0,0.0,5.0,-0.0332078598439693,0.534522473812103,0.0,0.0,0.0,0.0,0.0,4.0,0.0113530382514,0.303045749664307,0.0,0.0,0.0,4.0,-0.0365978591144085,0.0,44.0200004577637,0.0,0.0198230687528849,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922166585922241,0.0,0.0,20.4255065917969,0.0,7.90347480773926,0.0,0.0,0.0,206.063125610352,0.0,6.90347480773926,0.0,0.0,174.897933959961,0.0,0.0,5.90347480773926,0.0,0.0,8.71275329589844,0.0,0.0,125.042137145996,0.5,1.0,0.0,0.0,0.0,74.689338684082,0.0,0.0,1.0,2.0,0.0,28.1061096191406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,0.0,2.41421365737915,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.38110160827637,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,0.0,0.0,0.0,2.19801902770996,0.0,0.0,0.0
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,2.20288872718811,0.0,0.0,0.0,8.0,-0.0120891109108925,1.30767750740051,0.0,0.0,0.0,0.0,0.0,7.0,-0.00252518872730434,0.747890949249268,0.0,0.0,0.0,7.19999980926514,-0.000196016044355929,0.403838753700256,520.010009765625,0.0,-6.19201682638959e-06,6.0,0.197168782353401,0.0,74.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.75,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.9972003698349,0.0,0.0,8.35998821258545,2.00414514541626,7.16618537902832,0.0,0.0,0.0,323.898345947266,0.0,6.16618537902832,0.0,0.0,297.338684082031,0.0,0.0,5.16618537902832,0.0,0.0,4.16618537902832,0.0,0.0,255.672561645508,0.428571432828903,0.0,0.0,0.0,0.0,207.22102355957,0.0,0.0,2.0,5.0,0.0,156.612869262695,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,0.0,0.0,3.91421365737915,26.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.45710682868958,7.47342491149902,0.0,0.0,0.0,0.0,0.853553414344788,0.0,0.0,0.0,0.0,0.478553384542465,0.0,5.81999111175537,0.0,0.0,0.0,0.0,0.25,3.61535501480103,0.125,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,,0.0,0.0168173983693123,1.91068363189697,0.0,,,6.125,-0.00572856608778238,1.07735025882721,0.0,,,0.0,,2.51999998092651,-0.0038037549238652,0.566452920436859,,0.0,0.0,1.79999995231628,-0.000120649856398813,0.414672315120697,233.009994506836,0.0,0.00435938173905015,0.0,0.087630569934845,0.0277777779847383,58.0,1.0,0.0,0.0,0.0438152849674225,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,1.0,,0.262891709804535,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.538893818855286,,0.0,8.35998821258545,1.63299322128296,8.16618537902832,0.0,,0.0,381.779815673828,1.0,10.3323707580566,,0.0,402.901947021484,0.0,,7.33237028121948,,0.0,2.16618514060974,4.0,,478.589752197266,0.400000005960464,0.0,0.0,,,320.166900634766,,,1.0,7.0,,85.6713714599609,,,,,0.303561210632324,,26.0200004577637,0.239411175251007,0.0,,,0.0,,,5.98312759399414,0.286372244358063,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,,5.65685415267944,,0.760079681873322,1.30473780632019,,4.88675117492676,0.0,,,1.13807117938995,0.333333343267441,2.61004233360291,0.0,,
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,,0.0,0.138882786035538,2.18164896965027,0.0,,,8.10000038146973,-0.0349896587431431,1.29315364360809,0.0,,,0.0,,3.40828394889832,-0.027365155518055,0.757660746574402,0.0,0.0,0.0,2.28571438789368,0.00495337741449475,0.455443143844604,271.019989013672,0.0,-0.0306391548365355,0.0,0.141496062278748,0.0277777779847383,80.0,1.0,0.0586770139634609,0.0,0.0299263969063759,0.0,0.0,0.0,0.666666686534882,0.0,117.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.131445854902267,1.65096366405487,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,1.0,,0.281620442867279,0.0,,,0.0,,0.0,,0.0,,,0.0340206921100616,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.743230164051056,0.0,0.0,11.1344566345215,1.09204828739166,10.4982776641846,0.0,,0.0,485.870361328125,1.5,13.9965543746948,,0.0,527.351806640625,0.0,,11.9965543746948,,0.0,7.99655437469482,4.0,,653.701843261719,0.400000005960464,0.0,0.0,,,523.302856445312,,,1.0,11.0,,284.541778564453,,,,,0.428652435541153,,43.0900001525879,0.401548266410828,0.0,,,0.0,0.0,,7.56047773361206,0.392436563968658,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.27587413787842,,0.16666667163372,2.91976571083069,3.53277564048767,,0.0,1.38960480690002,,2.08652830123901,,6.4474196434021,,1.52280783653259,1.57210290431976,,5.79499959945679,0.0,,,1.98179233074188,0.603098630905151,3.06416654586792,0.328532844781876,,
-InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.0,,0.0,0.280054688453674,4.38262033462524,0.0,,,13.0666666030884,-0.258700877428055,2.12076687812805,0.0,,,0.0,,5.36507940292358,0.197142720222473,1.1740300655365,0.0,0.0,0.5,4.16528940200806,-0.0864437744021416,0.685666978359222,814.030029296875,0.0,0.00556366657838225,0.0,0.394368141889572,0.0277777779847383,205.0,1.0,0.193701833486557,0.0,0.0252291187644005,0.0,0.0,0.0,0.800000011920929,0.0,402.0,0.0,0.0,,1.0,0.0,1.0,0.0833333358168602,,5.0,,0.100592233240604,0.965489387512207,0.0,1.04004192352295,,0.0,,2.0,0.0,,4.90689039230347,,0.0,,1.44219958782196,0.0,,,0.0,,0.25,0.0,0.0,,,0.25,0.0,0.0,1.0,0.0833333358168602,0.0,4.0,,0.0,,,0.862503409385681,0.0,1.41421353816986,16.9089260101318,4.11895322799683,16.3286457061768,0.0,,0.0,821.576171875,2.96636366844177,23.5455856323242,,0.0,907.843078613281,2.37841415405273,,20.8266448974609,,0.0,16.3286457061768,4.0,,1205.78479003906,0.444444447755814,0.0,0.0,,,1057.46923828125,,1.0,3.0,19.0,,778.371337890625,,,,,1.38607585430145,,41.8199996948242,1.32890009880066,0.0,,,0.0,0.0,,11.4746913909912,1.10385501384735,0.0,,2.00316214561462,6.93087005615234,72.0,,,0.288675129413605,0.0,6.83279705047607,,0.433012694120407,4.50412368774414,3.30192732810974,,0.144337564706802,2.72374987602234,,2.99987840652466,0.0,6.29469060897827,,3.11561489105225,2.17652297019958,,9.61207675933838,1.63299322128296,,,3.27341508865356,1.47153210639954,4.87404251098633,0.898810923099518,,
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,,0.0,0.398556590080261,2.19303369522095,0.0,,,10.0833330154419,-0.212508544325829,1.38662433624268,0.0,,,0.655185341835022,,4.296875,0.112766079604626,0.802601516246796,0.0,0.0,0.825481832027435,2.49307489395142,-0.184617355465889,0.451205492019653,268.040008544922,0.0,0.140194565057755,0.0,0.172207355499268,0.0240562614053488,122.0,1.0,0.0575424358248711,0.0,0.0335447043180466,0.0,0.0,0.0,0.75,0.0,195.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.175366476178169,3.14734530448914,0.0,0.0,,0.0,,3.0,0.0,,4.58496236801147,,0.0,,0.252920776605606,0.0,,,0.0,,0.0,,0.0,,,0.0306620299816132,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.921269237995148,0.0,0.0,15.0978765487671,0.646330416202545,13.6604595184326,0.0,,0.0,513.280578613281,1.15470051765442,18.7670211791992,,0.0,571.369995117188,0.0,,19.3209190368652,,0.0,16.3159580230713,3.0,,738.917419433594,0.428571432828903,1.0,0.0,,,668.218933105469,,,0.0,16.0,,419.183258056641,,,,,0.443208485841751,,66.7600021362305,0.482378453016281,0.0,,,0.0,0.0,,9.13782787322998,0.452755302190781,0.0,,0.896162390708923,5.64706563949585,56.0,,,0.0,0.0,4.94489479064941,,0.19245009124279,3.87270736694336,1.65096366405487,,0.0,1.90891540050507,,2.83691382408142,,6.83080291748047,,2.84120488166809,1.76171231269836,,6.44297456741333,0.0,,,3.27486515045166,1.07993745803833,3.25174403190613,0.384399861097336,,
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,0.0,0.0,0.0270461514592171,1.38553214073181,0.0,0.0,0.0,5.0,-0.00855119153857231,0.643950521945953,0.0,0.0,0.0,0.0,0.0,2.25,-0.00479202764108777,0.0,0.0,0.0,0.0,4.0,-0.000179856477188878,0.0,205.009994506836,0.0,0.0,1.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,1.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.603693246841431,0.0,0.333333343267441,5.35998821258545,1.41421353816986,4.16618537902832,1.0,0.0,0.0,167.088851928711,1.41421353816986,4.33237028121948,0.0,0.0,146.767623901367,0.0,0.0,2.16618514060974,0.0,0.0,0.0,0.0,0.0,127.914947509766,0.333333343267441,0.0,0.0,0.0,0.0,53.1194877624512,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.86180734634399,0.0,0.0,0.0,0.0,0.0,2.026038646698,0.0,0.0,0.0
-InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,,0.0,0.264795362949371,1.46808743476868,0.0,,,10.0,-0.138900905847549,0.891640186309814,0.0,,,0.5,,4.76033067703247,0.0180205646902323,0.506194233894348,,0.0,0.0,3.11111116409302,-0.010925030335784,0.287289351224899,106.029998779297,0.0,-0.000577134662307799,0.0,0.054755475372076,0.0320750139653683,820130816.0,0.0,0.0130945695564151,0.0,0.0160375069826841,1.0,0.0,0.0,999.0009765625,0.0,9000000512.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,0.0,,0.0589255653321743,1.0,5.0,0.0,,0.0,,1.0,0.0,,4.32192802429199,,0.0,,0.0833333358168602,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,,,,,,0.0,14.2127227783203,0.0,9.66418361663818,0.0,,0.0,357.433959960938,0.0,12.4386529922485,,0.0,383.633331298828,0.0,,10.3283681869507,,0.0,6.32836771011353,5.0,,450.459320068359,0.999000012874603,1.0,0.0,,,335.864044189453,,,0.0,9.0,,144.976303100586,,,,,0.130245730280876,,40.1300010681152,0.122617043554783,0.0,,,0.0,,,6.69023466110229,0.0868304893374443,0.0,,0.5,4.30453062057495,40.0,,,0.0,0.0,3.6421070098877,,0.16666667163372,2.59263896942139,6.08364343643188,,0.0,1.04044008255005,,1.80083346366882,,4.74510288238525,,1.05473780632019,1.25044357776642,,4.29499959945679,0.0,,,1.04044008255005,0.451184451580048,2.36480784416199,0.235702261328697,,
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,,0.0,0.223125174641609,2.48797702789307,0.0,,,10.0833330154419,-0.0529836043715477,1.66157364845276,0.0,,,0.721124768257141,,4.296875,0.0025620695669204,0.897115290164948,0.0,0.0,0.0,2.49307489395142,-0.0273873843252659,0.55580198764801,124.050003051758,0.0,-0.0240137260407209,0.0,0.243003889918327,0.0240562614053488,112.0,1.0,0.0578331165015697,0.0,0.0519244112074375,0.0,0.0,0.0,1.0,0.0,195.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.155437618494034,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.58496236801147,,0.0,,0.358800143003464,0.0,,,0.0,,0.0,,0.0,,,0.0669770687818527,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.756662487983704,0.0,0.0,22.3961486816406,0.0,15.5569467544556,0.0,,0.0,562.629028320312,0.0,22.0065898895264,,0.0,632.089904785156,0.0,,24.1801338195801,,0.0,18.2086448669434,3.0,,813.698608398438,0.5,1.0,0.0,,,718.919677734375,,,0.0,16.0,,399.850280761719,,,,,0.685956537723541,,51.2099990844727,0.63110363483429,0.0,,,1.0,0.0,,9.13782787322998,0.642725229263306,0.0,,0.902368903160095,5.64706563949585,56.0,,,0.0,0.0,4.96276092529297,,0.284517794847488,3.87022233009338,2.62074136734009,,0.0,2.06622362136841,,2.6262321472168,0.0,7.48569059371948,,2.33734011650085,1.93356513977051,,6.61525297164917,0.0,,,2.81630682945251,1.26579093933105,3.41811323165894,0.419323533773422,,
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,,0.0,0.287610024213791,2.34247875213623,0.0,,,10.0833330154419,-0.189837872982025,1.42181777954102,0.0,,,0.0,,4.88888883590698,0.0801753774285316,0.83363002538681,0.0,0.0,0.5,3.11418676376343,-0.0148130692541599,0.517934501171112,397.029998779297,0.0,-0.0068562775850296,1.0,0.210588991641998,0.0277777779847383,140.0,1.0,0.0745145007967949,0.0,0.0299263969063759,0.0,0.0,0.0,1.0,0.0,211.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,1.31037068367004,0.0,0.0,,0.0,,2.0,0.0,,4.58496236801147,,1.0,,0.221225038170815,0.0,,,0.0,,0.0,,0.0,,,0.0138888889923692,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.910414338111877,,0.0,13.9089260101318,1.28268933296204,13.1624612808228,0.0,,0.0,554.621887207031,0.685006737709045,17.1031150817871,,0.0,599.886474609375,0.0,,15.9928302764893,,0.0,11.8266448974609,4.0,,737.0263671875,0.5,1.0,0.0,,,642.913269042969,,,2.0,14.0,,414.201385498047,,,,,0.352952837944031,,52.3199996948242,0.357405811548233,0.0,,,0.0,,,8.97469139099121,0.359788745641708,0.0,,0.6910440325737,5.73638200759888,54.0,,,0.0,0.0,4.78591108322144,,0.117851130664349,3.60926818847656,3.83851957321167,,0.0,1.42846834659576,,2.54594278335571,,7.73231601715088,,1.72322940826416,1.79513692855835,,6.91035461425781,0.0,,,2.0198929309845,1.08662402629852,3.76407265663147,0.424757897853851,,
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,,0.0,0.157259330153465,1.86575591564178,0.0,,,8.10000038146973,-0.0620666518807411,1.1591705083847,0.0,,,0.25,,3.40828394889832,0.0165683850646019,0.673885881900787,0.0,0.0,0.0,1.99111115932465,-0.0794019550085068,0.349902540445328,199.029998779297,0.0,0.0469016917049885,0.0,0.101720884442329,0.0277777779847383,76.0,1.0,0.0325227901339531,0.0,0.0263114888221025,0.0,0.0,0.0,0.666666686534882,0.0,114.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,2.38110160827637,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.192620202898979,0.0,,,0.0,,0.0,,0.0,,,0.0347713306546211,0.0,0.0,1.0,0.0,0.0,0.0,,,,,0.617849290370941,,0.0,11.9089260101318,0.0,10.8303689956665,0.0,,0.0,451.836090087891,0.0,14.7159271240234,,0.0,495.088043212891,0.0,,13.9928302764893,,0.0,10.6565818786621,4.0,,618.068481445312,0.400000005960464,1.0,0.0,,,516.705200195312,,,0.0,12.0,,269.640167236328,,,,,0.351003617048264,,64.3099975585938,0.361334472894669,0.0,,,0.0,,,7.56047773361206,0.282295405864716,0.0,,0.705118358135223,4.71521425247192,46.0,,,0.0,0.0,4.16961240768433,,0.232307806611061,3.03412985801697,3.96540641784668,,0.0,1.49826681613922,,2.33534574508667,,5.55315780639648,,2.17455840110779,1.34171581268311,,5.20382833480835,0.0,,,2.13370633125305,0.565641164779663,2.77456378936768,0.240562617778778,,
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,3.21978211402893,0.0,0.0,0.0,11.0,-0.0234891343861818,1.88239216804504,0.0,0.0,0.0,0.0,0.0,8.10000038146973,-0.0351925380527973,1.15427553653717,0.0,0.0,0.0,10.0,-0.00172985868994147,0.691196084022522,790.010009765625,0.0,-0.000106062878330704,7.0,0.400361090898514,0.0,139.0,0.0,0.220598042011261,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,212.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.919630527496338,0.0,0.111111111938953,11.7744693756104,3.57028555870056,10.3320922851562,0.0,0.0,0.0,470.746429443359,0.70710676908493,10.6641836166382,0.0,0.0,451.030609130859,0.0,0.0,8.33209228515625,0.0,0.0,7.33209180831909,0.0,0.0,432.645965576172,0.444444447755814,0.0,0.0,0.0,0.0,360.496765136719,0.0,0.0,2.0,8.0,0.0,306.642181396484,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,8.52709770202637,0.0510310381650925,0.0,0.0,0.40824830532074,5.27005577087402,40.0,0.0,0.0,0.0,0.0,3.95028901100159,0.0,0.0,2.13502788543701,9.33325862884521,0.0,0.0,0.288675129413605,0.0,1.33291590213776,0.0,2.07099652290344,0.0,0.20412415266037,0.817513883113861,0.0,7.85799598693848,0.0,0.0,0.0,0.144337564706802,0.489681273698807,4.76478433609009,0.283756941556931,0.0,0.0
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,,0.0,0.213363349437714,3.44222593307495,0.0,,,10.0833330154419,-0.0360704883933067,2.70807790756226,0.0,,,0.0,,3.80622839927673,-0.0591859854757786,1.4663097858429,0.0,0.0,0.0,2.04081630706787,-0.0200085733085871,0.726183891296387,157.039993286133,0.0,-0.000469412509119138,0.0,0.410944193601608,0.020833333954215,106.0,1.0,0.127988070249557,0.0,0.0812850072979927,0.0,0.0,0.0,1.0,0.0,185.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,6.0,,0.198741674423218,5.67623996734619,0.0,0.0,,0.0,,4.0,0.0,,4.58496236801147,,0.0,,0.621367633342743,0.0,,,0.0,,0.0,0.0,0.0,,,0.243524208664894,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.830754339694977,0.0,0.0,35.9127311706543,0.577350258827209,18.1873035430908,0.0,0.0,0.0,839.675109863281,1.91925978660583,29.3746089935303,,0.0,951.560607910156,0.0,,47.7518539428711,,0.0,33.0676116943359,2.0,0.0,1275.64880371094,0.5,0.0,0.0,,,1187.52648925781,0.0,0.0,1.0,18.0,,657.121887207031,,,0.0,,1.59148192405701,,17.0699996948242,1.86304497718811,0.0,,,0.0,0.0,,9.30096530914307,2.01121258735657,0.0,,1.09001851081848,5.53658103942871,58.0,,,0.0,0.0,5.180739402771,,0.461844056844711,4.21390581130981,1.0,,0.0,2.73249387741089,,2.82970356941223,0.0,5.08567523956299,,3.65220069885254,1.69728994369507,0.0,8.46462917327881,0.0,,,4.5040488243103,1.07184708118439,4.31564807891846,0.382597297430038,,0.0
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,,0.0,0.0567921362817287,2.73196339607239,0.0,,,7.11111116409302,-0.0130182961001992,1.81413245201111,0.0,,,0.0,,2.72222232818604,-0.0301889162510633,0.953808188438416,0.0,0.0,0.0,1.70414197444916,0.0164602305740118,0.607593774795532,153.020004272461,0.0,0.00230045220814645,0.0,0.20446702837944,0.0240562614053488,67.0,1.0,0.0309294778853655,0.0,0.0786107331514359,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,0.0,,0.493993490934372,0.0,,,0.0,,0.0,0.0,0.0,,,0.107142858207226,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.630787193775177,0.0,0.0,24.4255065917969,1.31037068367004,12.9034748077393,0.0,,0.0,558.776123046875,1.31037068367004,19.8069496154785,,0.0,607.754333496094,0.0,,25.519702911377,,0.0,9.85521221160889,3.0,0.0,758.986755371094,0.400000005960464,0.0,0.0,,,574.710144042969,0.0,0.0,1.0,10.0,,200.168319702148,,,0.0,,0.916017174720764,,0.0,0.812237024307251,0.0,,,0.0,0.0,,6.85337114334106,0.97514134645462,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,0.0,5.85380077362061,,1.55802857875824,1.33160018920898,0.0,6.49983787536621,0.0,,,2.07593297958374,0.504473328590393,3.37192726135254,0.0680413842201233,,
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,,0.0,0.198114588856697,1.93377661705017,0.0,,,9.09090900421143,-0.0441579595208168,1.26041793823242,0.0,,,0.814325273036957,,4.13265323638916,0.00398724107071757,0.753454267978668,0.0,0.0,0.0,2.21453285217285,-0.0457524955272675,0.402285575866699,146.039993286133,0.0,-0.0845037698745728,0.0,0.119209244847298,0.0277777779847383,89.0,1.0,0.0405527837574482,0.0,0.0284601077437401,0.0,0.0,0.0,0.666666686534882,0.0,150.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.107038088142872,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,0.0,,0.185150861740112,0.0,,,0.0,,0.0,,0.0,,,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.572630226612091,0.0,0.0,13.6833953857422,0.0,12.6052093505859,0.0,,0.0,438.410339355469,0.0,16.1031150817871,,0.0,487.488220214844,0.0,,16.4911079406738,,0.0,14.3763866424561,4.0,,608.963317871094,0.400000005960464,1.0,0.0,,,533.755615234375,,,0.0,14.0,,303.690582275391,,,,,0.372172027826309,,51.2099990844727,0.41628423333168,0.0,,,1.0,0.0,,8.26758480072021,0.34151828289032,0.0,,0.636082768440247,5.25321865081787,50.0,,,0.0,0.0,4.36065673828125,,0.20412415266037,3.34855341911316,5.08567523956299,,0.0,1.48758697509766,,2.62088251113892,,5.67623996734619,,2.22699189186096,1.79927670955658,,5.55870962142944,0.0,,,2.58764219284058,0.702221035957336,2.94048285484314,0.34432190656662,,
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,0.0,0.0,0.19924034178257,2.38031601905823,0.0,0.0,0.0,7.11111116409302,-0.104994580149651,1.65494298934937,0.0,0.0,0.0,0.0,0.0,3.92000007629395,-0.105872131884098,1.11732602119446,0.0,0.0,0.0,2.38016533851624,0.154904410243034,0.688116431236267,504.029998779297,0.0,-0.0168253853917122,6.0,0.22266361117363,0.0559016987681389,81.0,0.0,0.101545244455338,0.0,0.0395284704864025,0.0,0.0,0.0,1.0,0.0,94.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,1.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.788469195365906,0.0,0.0,10.079963684082,0.0,9.99711132049561,0.0,0.0,0.0,435.182708740234,0.0,10.9971113204956,0.0,0.0,454.316772460938,0.0,0.0,8.7199764251709,0.0,0.0,5.4985556602478,0.0,0.0,511.097747802734,0.5,0.0,0.0,0.0,0.0,393.428100585938,0.0,0.0,6.0,8.0,0.0,209.217834472656,0.0,0.0,0.0,0.0,0.335410207509995,0.0,41.2900009155273,0.413523942232132,0.0,0.0,0.0,0.0,1.0,0.0,6.52709770202637,0.328457921743393,0.333333343267441,0.0,0.20412415266037,4.43185186386108,38.0,0.0,0.0,0.0,0.0,3.29271101951599,0.0,0.0,2.42166829109192,6.67872285842896,0.0,0.0,0.433012694120407,0.0,1.88406312465668,0.0,0.0,0.0,0.654647946357727,1.30929589271545,1.0,5.76720476150513,0.0,0.0,0.0,0.637136876583099,0.492799282073975,3.56403827667236,0.246399641036987,0.0,0.0
-InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,,0.0,0.114621914923191,4.66757917404175,0.0,,,11.0,-0.0831901207566261,2.06756949424744,0.0,,,0.0,,4.13265323638916,0.0192621946334839,1.18511736392975,0.0,0.0,0.0,3.26530623435974,0.00600936589762568,0.679265797138214,466.019989013672,0.0,0.000586918380577117,0.0,0.281063169240952,0.0320750139653683,-1474836480.0,0.0,0.136082768440247,0.0,0.0226804614067078,0.0,0.0,0.0,999.0009765625,0.0,10000000000.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,0.0,,0.0510310381650925,0.0,6.0,0.0,,0.0,,1.0,0.0,,4.45943164825439,,0.0,,1.88561809062958,0.0,,,0.0,,0.353553384542465,0.0,0.0,,,0.353553384542465,0.0,0.0,0.0,0.117851130664349,0.0,3.0,,0.0,,,,0.0,1.5,121.998649597168,4.02369213104248,10.664740562439,0.0,,0.0,615.638793945312,1.5,14.3323707580566,,0.0,634.633850097656,0.0,,11.3323707580566,,0.0,7.16618537902832,5.0,,823.591674804688,0.999000012874603,0.0,0.0,,,623.849670410156,,0.0,0.0,11.0,,347.911804199219,,,,,1.71438097953796,,0.0,1.64145445823669,0.0,,,0.0,0.0,,7.61288404464722,1.37862288951874,0.0,,1.51036298274994,4.60517168045044,48.0,,,0.288675129413605,0.0,4.70095920562744,,0.433012694120407,2.82991647720337,6.08364343643188,,0.144337564706802,1.86188173294067,,1.96861410140991,0.0,3.04182171821594,,2.10315251350403,1.3690824508667,,9.43906593322754,0.0,,,2.15055680274963,0.535074770450592,4.38555717468262,0.306186228990555,,
-InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,0.0,0.0,0.0759923309087753,8.75002002716064,0.0,0.0,0.0,17.3553714752197,-0.0219053737819195,6.69780969619751,0.0,0.0,0.0,0.0,0.0,5.8938775062561,-0.0146848103031516,5.34629487991333,0.0,0.0,0.0,3.34710741043091,0.00042645403300412,3.58375120162964,2716.01000976562,0.0,-0.00877075642347336,7.0,2.90827965736389,0.0926977023482323,311.0,1.0,1.51866102218628,0.0,0.369528621435165,3.0,0.0,0.0,0.800000011920929,0.0,856.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0991435572504997,0.0,1.0,0.0,0.406962960958481,1.65096366405487,7.0,4.01156044006348,0.0,0.0,0.0,0.0,2.0,0.0,5.39231729507446,0.0,0.0,0.0,2.67432928085327,0.0,0.0,0.0,0.0,0.0,0.413262367248535,0.0,0.0,0.0,0.0,0.642952680587769,0.0,0.0,1.0,0.155502110719681,0.0,4.0,0.0,0.0,0.0,0.0,0.831937789916992,0.0,2.72879838943481,21.7744693756104,11.6761655807495,22.3320922851562,2.0,0.0,0.0,1800.93994140625,5.27979898452759,35.9962768554688,0.0,0.0,2149.39819335938,5.53277540206909,0.0,38.6641845703125,0.0,0.0,33.3320922851562,0.0,0.0,3247.13940429688,0.444444447755814,2.0,0.825481832027435,0.0,0.0,3408.63134765625,0.0,0.0,4.0,38.0,0.0,2788.46508789062,0.0,0.0,0.0,0.0,4.86006927490234,0.0,20.2299995422363,8.24303817749023,0.0,0.0,0.0,1.0,0.0,0.0,15.8889055252075,10.6973104476929,0.0,0.0,3.40596508979797,9.62277412414551,114.0,0.0,0.0,0.571975290775299,0.0,10.1181087493896,0.0,0.701981246471405,7.80978631973267,8.20534992218018,0.0,0.161947965621948,6.01308012008667,0.0,5.94824552536011,0.0,9.32338905334473,0.0,9.6026554107666,4.10929584503174,0.0,14.5432252883911,8.48597717285156,0.0,0.0,12.3006086349487,3.61697745323181,8.65949440002441,1.88678872585297,0.0,1.0
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,,0.0,0.332711815834045,2.23761916160583,0.0,,,10.0833330154419,-0.188510850071907,1.39939546585083,0.0,,,0.25,,4.88888883590698,0.0865993350744247,0.855097234249115,0.0,0.0,0.70710676908493,2.77777767181396,-0.145152628421783,0.476944953203201,352.029998779297,0.0,0.106863349676132,1.0,0.181889340281487,0.0277777779847383,127.0,1.0,0.0697719752788544,0.0,0.0263114888221025,0.0,0.0,0.0,0.75,0.0,201.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,2.38110160827637,0.0,0.0,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,0.17838516831398,0.0,,,0.0,,0.0,,0.0,,,0.0306620299816132,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.777278423309326,,0.0,14.3234071731567,1.19921183586121,13.3283681869507,0.0,,0.0,528.716003417969,0.766309440135956,17.434928894043,,0.0,576.44873046875,0.0,,17.6567363739014,,0.0,15.5414896011353,4.0,,713.830993652344,0.428571432828903,1.0,0.0,,,652.102233886719,,,2.0,15.0,,444.520233154297,,,,,0.355696588754654,,46.5299987792969,0.412004142999649,0.0,,,0.0,,,8.97469139099121,0.386286795139313,0.0,,0.607487261295319,5.75321865081787,54.0,,,0.0,0.0,4.6915545463562,,0.19245009124279,3.65274381637573,4.11402320861816,,0.0,1.49967288970947,,2.85972309112549,,6.5518536567688,,2.34221935272217,1.74069023132324,,6.78021812438965,0.0,,,2.66876363754272,0.875942349433899,3.70498728752136,0.39510440826416,,
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,1.0,0.0,0.0,0.110649704933167,0.362238019704819,0.0,0.0,0.0,4.0,-0.0633222535252571,0.0912870913743973,0.0,0.0,0.0,0.0,0.0,3.0,0.00563787436112761,0.0,0.0,0.0,0.0,4.0,0.00235952413640916,0.0,37.0099983215332,0.0,0.0,1.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.766103208065033,0.0,0.0,4.77446889877319,1.41421353816986,3.33209204673767,0.0,0.0,0.0,71.0493621826172,0.0,2.33209204673767,0.0,0.0,56.3414535522461,0.0,0.0,1.33209192752838,0.0,1.0,0.0,0.0,0.0,34.5546264648438,0.333333343267441,0.0,0.0,0.0,0.0,13.6344547271729,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.23167061805725,0.0,0.0,0.0,0.0,0.0,0.95845627784729,0.0,0.0,1.0
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,,0.0,0.12397638708353,3.06117486953735,0.0,,,10.5155553817749,-0.0403015948832035,2.07195544242859,0.0,,,0.0,,5.18559551239014,-0.018432579934597,1.34572184085846,0.0,0.0,0.0,2.75,-0.00318840402178466,0.863253831863403,443.010009765625,0.0,-6.70578083372675e-05,0.0,0.331733167171478,0.0641500279307365,183.0,2.0,0.186564221978188,0.0,0.0320750139653683,0.0,0.0,0.0,1.0,0.0,307.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,11.0,,0.117851130664349,2.38110160827637,0.0,0.0,,0.0,,2.0,0.0,,4.80735492706299,,0.0,,0.217697709798813,0.0,,,0.0,,0.0,0.0,0.0,,,0.0340206921100616,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.720762670040131,0.0,0.0,14.7744693756104,0.0,15.3320922851562,0.0,,0.0,802.380126953125,0.0,19.6641845703125,,0.0,900.847961425781,0.0,,19.3283672332764,,0.0,15.3283681869507,10.0,0.0,1142.41369628906,0.5,0.0,0.0,,,1041.45471191406,0.0,0.0,0.0,18.0,,766.976013183594,,,0.0,,0.461675941944122,,17.0699996948242,0.573766946792603,0.0,,,0.0,0.0,,9.80311870574951,0.606190621852875,0.0,,0.52578341960907,6.87700986862183,68.0,,,0.0,0.0,5.65529680252075,,0.19245009124279,4.78679990768433,13.9952611923218,,0.0,1.54151904582977,,3.70480060577393,0.0,11.7705345153809,,2.28553605079651,2.8459792137146,0.0,7.68175077438354,0.0,,,2.983478307724,1.33883595466614,4.52549123764038,0.916116058826447,,
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,,0.0,0.114106245338917,4.34239101409912,0.0,,,8.10000038146973,-0.0149421878159046,2.64847993850708,0.0,,,0.0,,2.93877553939819,-0.0450074598193169,2.79326272010803,0.0,0.0,0.0,1.75,-0.00958817731589079,0.736177682876587,79.0400009155273,0.0,-0.0061816917732358,0.0,0.70320862531662,0.020833333954215,76.0,0.0,0.0365962535142899,0.0,0.132064506411552,0.0,0.0,0.0,0.666666686534882,0.0,110.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,6.0,,0.222222223877907,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.32192802429199,,0.0,,0.950175225734711,0.0,,,0.0,,0.0,,0.0,,,0.12677313387394,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.538757979869843,0.0,0.0,140.548736572266,0.0,27.2901191711426,0.0,,0.0,895.823791503906,0.0,48.5802383422852,,0.0,992.0908203125,0.0,,63.3041877746582,,0.0,154.064392089844,2.0,,1282.87463378906,0.400000005960464,0.0,0.0,,,1084.181640625,,,0.0,13.0,,494.115631103516,,,,,1.43194711208344,,20.2299995422363,2.99095296859741,0.0,,,0.0,,,7.72361469268799,2.79625225067139,0.0,,0.952529728412628,4.60906076431274,48.0,,,0.0,0.0,4.39026069641113,,0.272165536880493,3.34344482421875,0.5,,0.0,2.00613451004028,,2.35571956634521,,5.11154460906982,,2.69851565361023,1.30466866493225,,9.49379730224609,0.0,,,3.27736973762512,0.69780433177948,4.82424879074097,0.111111111938953,,
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,,0.0,0.0,1.15470051765442,0.0,,,4.16666650772095,0.0,0.666666686534882,0.0,,,0.0,,2.22222232818604,0.0,0.38490018248558,0.0,0.0,0.0,1.33333337306976,0.0,0.222222223877907,114.0,0.0,0.0,0.0,0.0,0.0370370373129845,36.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,,0.0,0.0,0.0,0.125,,6.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,3.58496260643005,,0.0,,0.0,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.282414197921753,0.0,0.0,6.0,0.0,6.0,0.0,,0.0,233.878387451172,0.0,6.0,,0.0,233.878387451172,0.0,,3.0,,0.0,0.0,6.0,,233.878387451172,0.0,0.0,0.0,,,116.939193725586,,,0.0,3.0,,0.0,,,,,0.0,,0.0,0.0,0.0,,,0.0,,,4.24264049530029,0.0,0.0,,0.0,3.0,24.0,,,0.0,0.0,2.12132024765015,,0.0,1.5,9.12546539306641,,0.0,0.0,,1.06066012382507,,0.0,,0.0,0.75,,3.46410155296326,0.0,,,0.0,0.0,2.0,0.0,,
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.0,0.144259199500084,0.790553510189056,0.0,0.0,0.0,4.0,-0.0369667001068592,0.253546267747879,0.0,0.0,0.0,0.0,0.0,3.0,-0.0696160346269608,0.0,0.0,0.0,0.0,4.0,0.034453134983778,0.0,52.0200004577637,0.0,0.0,2.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.429837912321091,0.0,0.0,12.4872226715088,0.0,5.28382921218872,0.0,0.0,0.0,101.964263916016,0.0,4.28382921218872,0.0,0.0,81.2007675170898,0.0,0.0,3.93198561668396,0.0,0.0,0.0,0.0,0.0,48.2859039306641,0.333333343267441,0.0,0.0,0.0,0.0,18.0514488220215,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.99532055854797,0.0,0.0,0.0,0.0,0.0,1.61801147460938,0.0,0.0,1.0
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,,0.0,0.273807913064957,2.84206128120422,0.0,,,11.0769233703613,-0.19857931137085,1.56121611595154,0.0,,,0.0,,5.671875,0.113355398178101,0.846315920352936,0.0,0.0,0.5,4.15224933624268,-0.0566760562360287,0.511972844600677,469.019989013672,0.0,0.00409133639186621,1.0,0.220041275024414,0.0320750139653683,163.0,2.0,0.100851751863956,0.0,0.0226804614067078,0.0,0.0,0.0,1.0,0.0,280.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,1.31037068367004,0.0,0.0,,0.0,,1.0,1.0,,4.70043992996216,,0.0,,0.336294502019882,0.0,,,0.0,,0.0,,0.0,,,0.0294627826660872,0.0,0.0,2.0,0.0,0.0,1.0,,,,,0.700062930583954,,0.5,14.5489377975464,1.93749153614044,13.9962759017944,0.0,,0.0,617.083984375,2.78495335578918,17.7707443237305,,0.0,654.369567871094,0.0,,16.3246440887451,,0.0,9.99627590179443,5.0,,771.837951660156,0.5,2.0,0.0,,,647.779174804688,,,2.0,14.0,,440.771453857422,,,,,0.429125070571899,,26.2999992370605,0.313521504402161,0.0,,,0.0,,,9.68179798126221,0.260930955410004,0.0,,0.773159742355347,6.19837713241577,58.0,,,0.0,0.0,5.30268716812134,,0.235702261328697,3.89307284355164,7.73231601715088,,0.0,1.64011943340302,,2.30774211883545,,5.66530609130859,,1.18986868858337,1.75152254104614,,7.61746168136597,0.0,,,1.27373421192169,0.941583514213562,4.06471395492554,0.563737988471985,,
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,0.0,0.0,0.195325762033463,3.80350112915039,0.0,0.0,0.0,10.0,-0.0433839522302151,2.5200629234314,0.0,0.0,0.0,0.0,0.0,4.0,-0.0667404532432556,0.926330506801605,0.0,0.0,0.0,3.11111116409302,-0.00285590719431639,0.321428567171097,9.0600004196167,0.0,-0.0309224259108305,0.0,0.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,121.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.926330506801605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.444822877645493,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.622783362865448,0.0,0.0,56.2765197753906,0.0,20.7104244232178,0.0,0.0,0.0,849.533142089844,0.0,43.0394058227539,0.0,0.0,898.04638671875,0.0,0.0,62.2741928100586,0.0,0.0,46.6579627990723,0.0,0.0,1062.17541503906,0.400000005960464,2.0,0.0,0.0,0.0,919.217224121094,0.0,0.0,0.0,12.0,0.0,542.155151367188,0.0,0.0,0.0,0.0,2.15638256072998,0.0,0.0,1.89696860313416,0.0,6.0,0.0,0.0,0.0,0.0,8.309401512146,2.23559403419495,0.0,0.0,1.05156683921814,4.46410179138184,42.0,0.0,0.0,0.0,0.0,4.20626735687256,0.0,0.496011286973953,2.93247842788696,0.0,0.0,0.0,2.42848968505859,0.0,1.2142448425293,0.0,0.0,0.0,2.26581168174744,0.444444447755814,0.0,8.80336093902588,0.0,0.0,0.0,2.60712242126465,0.0,4.15168046951294,0.0,0.0,0.0
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0,0.0244091507047415,6.98042106628418,0.0,0.0,0.0,9.0,-0.00873476453125477,1.83711731433868,0.0,0.0,0.0,0.0,0.0,2.31952667236328,-0.00707833096385002,2.75567603111267,0.0,0.0,0.0,8.0,0.00255358102731407,0.0,604.010009765625,0.0,0.00105493958108127,0.0,0.0,0.0,52.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,88.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,4.67423439025879,0.0,0.0,0.0,0.0,0.0,1.22474491596222,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.34808212518692,0.0,4.94815444946289,15.1277532577515,0.0,11.3395700454712,0.0,0.0,0.0,675.666687011719,0.0,23.0187110900879,0.0,0.0,712.807495117188,6.92820310592651,0.0,6.0,0.0,0.0,9.0,0.0,0.0,906.790893554688,0.5,0.0,0.5,0.0,0.0,487.81640625,0.0,0.0,6.0,6.0,0.0,494.99853515625,0.0,0.0,0.0,0.0,1.83711731433868,0.0,25.2999992370605,6.12372446060181,0.0,0.0,0.0,0.0,0.0,0.0,7.707106590271,4.59279346466064,0.0,0.0,3.12132024765015,3.70710682868958,42.0,0.0,0.0,0.70710676908493,0.0,5.29809713363647,0.0,0.0,1.06066012382507,0.0,1.0,0.0,1.06066012382507,0.0,1.5909903049469,0.0,0.0,0.0,3.5355339050293,0.0,0.0,8.22474479675293,0.0,0.0,0.0,2.65165042877197,0.0,4.22474479675293,0.0,0.0,0.0
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,0.0,0.0,0.268475741147995,2.26212787628174,0.0,0.0,0.0,10.0,-0.166817396879196,1.28977942466736,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.0585951693356037,0.752493977546692,0.0,0.0,0.5,7.0,-0.0217748712748289,0.350261896848679,535.02001953125,0.0,-0.00472356239333749,5.0,0.189177498221397,0.0,107.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,1.0,0.0,150.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.922808766365051,0.0,0.125,11.5489377975464,3.05521059036255,9.99627590179443,0.0,0.0,0.0,364.535552978516,0.516397774219513,10.7707452774048,0.0,0.0,348.049713134766,0.0,0.0,8.99627590179443,0.0,0.0,7.99627590179443,0.0,0.0,337.183746337891,0.5,1.0,0.0,0.0,0.0,292.670379638672,0.0,0.0,3.0,8.0,0.0,241.074554443359,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,26.2999992370605,0.100592233240604,0.0,0.0,0.0,0.0,0.0,1.0,7.81999111175537,0.0711294487118721,0.0,0.0,0.288675129413605,4.80806064605713,36.0,0.0,0.0,0.0,0.0,3.38962864875793,0.0,0.0,2.08195114135742,4.32963848114014,0.0,0.0,0.40824830532074,0.0,1.37993609905243,0.0,2.30526971817017,0.0,0.492799282073975,0.637136876583099,0.0,6.8520302772522,0.0,0.0,0.0,0.348461717367172,0.420630484819412,3.96469044685364,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,0.0,0.0,0.070335641503334,2.20404815673828,0.0,0.0,0.0,7.0,-0.0165177080780268,1.52333450317383,0.0,0.0,0.0,0.0,0.0,2.34375,-0.0177779365330935,0.25,0.0,0.0,0.0,2.66666674613953,-0.000879490573424846,0.0,358.010009765625,0.0,7.3156729740731e-06,2.0,0.0,0.0,34.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.678031146526337,0.0,0.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.709537327289581,0.0,0.908560276031494,7.77446889877319,3.30192732810974,6.33209180831909,0.0,0.0,0.0,283.377380371094,0.0,8.99627590179443,0.0,0.0,278.292022705078,1.88988161087036,0.0,6.66418409347534,0.0,0.0,1.0,0.0,0.0,322.287811279297,0.5,0.0,0.0,0.0,0.0,195.93049621582,0.0,0.0,3.0,6.0,0.0,29.1795787811279,0.0,0.0,0.0,0.0,1.03983461856842,0.0,20.2299995422363,0.585410177707672,0.0,0.0,0.0,0.0,0.0,0.0,5.91421365737915,0.0,0.0,0.0,1.20710682868958,3.12132024765015,28.0,0.0,0.0,0.25,0.0,2.87132024765015,0.0,0.0,1.91421353816986,0.5,0.0,0.0,1.70710682868958,0.0,0.25,0.0,0.0,0.0,1.0,0.0,0.0,5.36142730712891,2.0,0.0,0.0,0.0,0.0,2.84492707252502,0.0,0.0,1.0
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,0.0,0.0,0.191857397556305,1.85084533691406,0.0,0.0,0.0,8.0,-0.0930832847952843,0.994195580482483,0.0,0.0,0.0,0.5,0.0,5.14285707473755,0.00166334968525916,0.526225745677948,0.0,0.0,0.0,7.19999980926514,-0.00427390495315194,0.231932729482651,305.019989013672,0.0,-0.000228687931667082,4.0,0.106932736933231,0.0,65.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,79.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.797351360321045,0.0,0.0,9.54893779754639,1.80720400810242,7.66418409347534,0.0,0.0,0.0,263.454132080078,0.200000002980232,8.43865299224854,0.0,0.0,246.504547119141,0.0,0.0,5.66418409347534,0.0,0.0,4.66418409347534,0.0,0.0,227.281463623047,0.5,1.0,0.0,0.0,0.0,167.610214233398,0.0,0.0,1.0,5.0,0.0,121.001556396484,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,37.2999992370605,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,0.0,6.40577745437622,0.0228217728435993,0.0,0.0,0.40824830532074,3.77005553245544,28.0,0.0,0.0,0.0,0.0,2.88962864875793,0.0,0.0,1.38502776622772,3.96540641784668,0.0,0.0,0.288675129413605,0.0,0.80258584022522,0.0,1.80720400810242,0.0,0.20412415266037,0.433012694120407,0.0,5.18388891220093,0.0,0.0,0.0,0.144337564706802,0.288675129413605,2.98839116096497,0.0,0.0,1.0
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,,0.0,0.57926207780838,2.78519296646118,0.0,,,13.0666666030884,-0.393903344869614,1.8779730796814,0.0,,,0.142857149243355,,5.91499996185303,0.214499562978745,1.10339856147766,0.0,0.0,1.06904494762421,3.22560000419617,-0.129430592060089,0.63902074098587,466.049987792969,0.0,0.0274391509592533,0.0,0.30256861448288,0.0240562614053488,195.0,2.0,0.149044290184975,0.0,0.0379451513290405,0.0,0.0,0.0,0.800000011920929,0.0,378.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,4.0,,0.146608799695969,4.50879764556885,0.0,0.0,,0.0,,3.0,0.0,,4.90689039230347,,1.0,,0.322168797254562,0.0,,,0.0,,0.0,0.0,0.0,,,0.0499732792377472,0.0,0.142857149243355,2.0,0.0,0.0,2.0,,0.0,,,0.763081014156342,0.0,0.111111111938953,18.4578647613525,1.34164083003998,17.1587371826172,0.0,,0.0,723.374877929688,2.45254445075989,23.2096767425537,,0.0,813.697204589844,0.0,,25.8194751739502,,0.0,22.0960388183594,3.0,,1074.78247070312,0.444444447755814,2.0,0.0,,,1065.10693359375,,0.0,0.0,22.0,,779.27294921875,,,0.0,,0.649527430534363,,78.620002746582,0.730073213577271,0.0,,,0.0,0.0,,11.4222850799561,0.707446336746216,0.0,,1.00985622406006,7.09575414657593,70.0,,,0.0,0.0,5.98533487319946,,0.310301214456558,5.09976768493652,1.65096366405487,,0.0,2.60575413703918,,3.45949649810791,0.0,8.09800910949707,,3.60367035865784,2.35127067565918,,8.4423942565918,0.0,,,4.26016139984131,1.43741416931152,4.15970230102539,1.00514221191406,,
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,0.0,0.0,0.120105996727943,1.76535093784332,0.0,0.0,0.0,6.0,-0.0240783374756575,0.813052535057068,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.0323649272322655,0.0,0.0,0.0,0.0,3.0,-0.00360973225906491,0.0,195.009994506836,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.406526267528534,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.501393496990204,0.0,1.14471423625946,6.77446889877319,0.0,5.33209180831909,1.0,0.0,0.0,198.163223266602,4.24264049530029,6.66418409347534,0.0,0.0,185.135986328125,0.0,0.0,4.66418409347534,0.0,0.0,0.0,0.0,0.0,190.266815185547,0.333333343267441,0.0,0.0,0.0,0.0,103.847145080566,0.0,0.0,3.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.642228543758392,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,0.666666686534882,2.64273452758789,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.48559856414795,0.0,0.0,0.0,0.0,0.0,2.14749979972839,0.0,0.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.27106586098671,0.924594342708588,0.0,0.0,0.0,6.0,-0.165058046579361,0.347600698471069,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0493601150810719,0.203263133764267,0.0,0.0,0.5,5.33333349227905,-0.0141551475971937,0.0,139.020004272461,0.0,-0.00567985139787197,1.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.989733576774597,0.0,0.25,7.54893827438354,1.15470051765442,5.99627590179443,0.0,0.0,0.0,142.036056518555,1.15470051765442,6.77074480056763,0.0,0.0,125.86506652832,0.0,0.0,3.33209204673767,0.0,0.0,2.33209204673767,0.0,0.0,114.635986328125,0.5,1.0,0.0,0.0,0.0,68.9364852905273,0.0,0.0,3.0,3.0,0.0,38.3261260986328,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,26.2999992370605,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,1.0,4.99156379699707,0.0,0.0,0.0,0.40824830532074,2.77005553245544,20.0,0.0,0.0,0.0,0.0,2.18252205848694,0.0,0.0,0.866025388240814,0.0,0.0,0.0,0.288675129413605,0.0,0.577350258827209,0.0,0.5,0.0,0.288675129413605,0.0,0.0,4.02360343933105,0.0,0.0,0.0,0.0,0.0,1.90403020381927,0.0,0.0,0.0
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,0.226349651813507,3.80834031105042,0.0,0.0,0.0,10.0833330154419,-0.00179769203532487,3.44343066215515,0.0,0.0,0.0,0.0,0.0,3.3950617313385,-0.111216224730015,1.72171533107758,0.0,0.0,0.0,1.5625,-0.0553342513740063,0.860857665538788,37.060001373291,0.0,-4.31625630881172e-06,0.0,0.383553832769394,0.015625,102.0,0.0,0.0962037816643715,0.0,0.0955731347203255,0.0,0.0,0.0,0.25,0.0,174.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0370370373129845,0.0,6.0,0.0,0.222222223877907,9.12546539306641,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.764585077762604,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.384815126657486,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.388636231422424,0.0,0.0,51.3382377624512,0.0,22.0907783508301,0.0,0.0,0.0,991.575927734375,0.0,38.1815567016602,0.0,0.0,1146.26867675781,0.0,0.0,77.8965454101562,0.0,0.0,58.8057632446289,0.0,0.0,1599.27185058594,0.200000002980232,0.0,0.0,0.0,0.0,1551.85754394531,0.0,0.0,0.0,21.0,0.0,752.326538085938,0.0,0.0,0.0,0.0,2.30384564399719,0.0,20.2299995422363,2.87501883506775,0.0,5.0,0.0,0.0,0.0,0.0,9.46410179138184,3.63859963417053,0.0,0.0,1.15470051765442,5.46410179138184,60.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.666666686534882,4.97606754302979,0.0,0.0,0.0,3.64273452758789,0.0,2.87293410301208,0.0,0.0,0.0,4.97606754302979,1.65868926048279,0.0,9.11668109893799,0.0,0.0,0.0,7.01965713500977,0.829344630241394,4.55834054946899,0.222222223877907,0.0,1.0
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,,0.0,0.0492447651922703,2.35005187988281,0.0,,,8.10000038146973,-0.0244551934301853,1.64965069293976,0.0,,,0.0,,4.0,-0.000940461060963571,0.969446897506714,0.0,0.0,0.0,2.28571438789368,0.000692020868882537,0.616016983985901,271.010009765625,0.0,7.69597172620706e-05,1.0,0.254681527614594,0.0277777779847383,90.0,2.0,0.103384658694267,0.0,0.0356793627142906,0.0,0.0,0.0,1.0,0.0,121.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.117851130664349,0.5,0.0,0.0,,0.0,,2.0,1.0,,4.32192802429199,,0.0,,0.214076176285744,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.794121086597443,0.0,0.0,17.7127532958984,1.93097877502441,11.9517374038696,0.0,,0.0,579.768676757812,0.70710676908493,13.9517374038696,,0.0,619.508666992188,0.0,,14.9034748077393,,0.0,10.9034748077393,4.0,,740.658569335938,0.5,1.0,0.0,,,626.172973632812,,,1.0,11.0,,358.430084228516,,,,,0.432307034730911,,0.0,0.48026841878891,0.0,,,1.0,,,7.39734125137329,0.452348917722702,0.0,,0.40824830532074,4.86370325088501,44.0,,,0.0,0.0,3.71515321731567,,0.0,3.04611206054688,6.60350227355957,,0.0,0.932625710964203,,2.14388990402222,,7.41257619857788,,1.22850155830383,1.59341299533844,,6.43485832214355,0.0,,,1.35230541229248,0.745812296867371,3.67362785339355,0.353553384542465,,
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,,0.0,0.0558780655264854,3.78431081771851,0.0,,,10.0833330154419,-0.0179907437413931,2.53266263008118,0.0,,,0.0,,3.80622839927673,-0.0117741152644157,1.11673879623413,0.0,0.0,0.0,2.49307489395142,-0.00129565340466797,0.638523519039154,652.010009765625,0.0,0.00750695029273629,1.0,0.342682182788849,0.0277777779847383,124.0,1.0,0.135570421814919,0.0,0.0263114888221025,0.0,0.0,0.0,0.75,0.0,195.0,0.0,0.0,,1.0,0.0,1.0,0.0833333358168602,,5.0,,0.125,0.333333343267441,1.0,1.0,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,1.11497569084167,0.0,,,0.0,,0.176776692271233,0.0,0.0,,,0.201184466481209,0.0,0.0,0.0,0.0589255653321743,0.0,3.0,,0.0,,,0.743074834346771,0.0,1.14471423625946,12.7744693756104,4.72826290130615,12.3320922851562,0.0,,0.0,709.911804199219,1.72030651569366,17.6641845703125,,0.0,787.698608398438,2.38110160827637,,16.6641845703125,,0.0,10.3320922851562,4.0,,1051.29504394531,0.428571432828903,0.0,0.0,,,914.024597167969,,0.0,3.0,16.0,,539.443115234375,,,0.0,,1.81191372871399,,20.2299995422363,1.65470373630524,0.0,,,0.0,0.0,,9.19023418426514,1.25146305561066,0.0,,1.48348951339722,5.55967855453491,58.0,,,0.20412415266037,0.0,5.29893016815186,,0.348461717367172,4.03225803375244,4.25141477584839,,0.102062076330185,2.7505099773407,,2.33022928237915,0.0,6.01988220214844,,2.99178075790405,1.67552864551544,,7.96372127532959,2.44179677963257,,,2.91074013710022,1.13807117938995,4.3556342124939,0.426776707172394,,
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,3.92688894271851,0.0,0.0,0.0,13.0,-0.0234891343861818,2.38239216804504,0.0,0.0,0.0,0.0,0.0,10.0833330154419,-0.0351925380527973,1.50782895088196,0.0,0.0,0.0,12.0,-0.00172985868994147,0.941196084022522,1140.01000976562,0.0,-0.000106062878330704,9.0,0.577137768268585,0.0,203.0,0.0,0.345598042011261,0.0,0.0,0.0,0.0,0.0,0.833333313465118,0.0,354.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.973206639289856,0.0,0.0909090936183929,13.7744693756104,3.81913924217224,12.3320922851562,0.0,0.0,0.0,587.341979980469,0.63245552778244,12.6641836166382,0.0,0.0,567.58447265625,0.0,0.0,10.3320922851562,0.0,0.0,9.33209228515625,0.0,0.0,549.091125488281,0.454545468091965,0.0,0.0,0.0,0.0,476.616027832031,0.0,0.0,2.0,10.0,0.0,422.221496582031,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,9.94131088256836,0.0510310381650925,0.0,0.0,0.40824830532074,6.27005577087402,48.0,0.0,0.0,0.0,0.0,4.65739583969116,0.0,0.0,2.63502788543701,13.1851243972778,0.0,0.0,0.288675129413605,0.0,1.68646931648254,0.0,2.17015647888184,0.0,0.20412415266037,1.06751394271851,0.0,9.27220916748047,0.0,0.0,0.0,0.144337564706802,0.666457951068878,5.76478433609009,0.408756941556931,0.0,0.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,0.0,0.0,0.0831926763057709,2.59907650947571,0.0,0.0,0.0,9.0,-0.0340108722448349,1.8014749288559,0.0,0.0,0.0,0.0,0.0,6.125,-0.00637883879244328,0.917309939861298,0.0,0.0,0.0,4.5,-0.00116552773397416,0.497562438249588,604.010009765625,0.0,-4.08006890211254e-05,5.0,0.208887293934822,0.0,74.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,104.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.746533513069153,0.0,0.16666667163372,9.77446937561035,3.60465431213379,8.33209228515625,1.0,0.0,0.0,391.716217041016,0.70710676908493,8.33209228515625,0.0,0.0,381.131378173828,0.0,0.0,8.66418361663818,0.0,0.0,6.66418409347534,0.0,0.0,380.83154296875,0.5,0.0,0.0,0.0,0.0,334.722686767578,0.0,0.0,3.0,8.0,0.0,226.124649047852,0.0,0.0,0.0,0.0,0.439748793840408,0.0,20.2299995422363,0.402236461639404,0.0,0.0,0.0,0.0,0.0,0.0,7.11288404464722,0.249767690896988,0.0,0.0,0.20412415266037,4.34606504440308,32.0,0.0,0.0,0.0,0.0,2.8247504234314,0.0,0.0,2.12062644958496,4.61053943634033,0.0,0.0,0.55258584022522,0.0,1.18972265720367,0.0,3.49413561820984,0.0,0.594861328601837,0.577350258827209,0.0,6.56009769439697,0.0,0.0,0.0,0.306186228990555,0.288675129413605,3.95518612861633,0.0,0.0,1.0
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,,0.0,0.337454110383987,2.295565366745,0.0,,,11.0769233703613,-0.197711333632469,1.4992208480835,0.0,,,0.650697648525238,,5.02422142028809,0.0887116268277168,0.837080180644989,0.0,0.0,0.650697648525238,3.0,-0.031949657946825,0.492020964622498,244.050003051758,0.0,0.0176427755504847,0.0,0.221921861171722,0.0277777779847383,153.0,1.0,0.102668054401875,0.0,0.0263114888221025,0.0,0.0,0.0,1.0,0.0,262.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.0962250456213951,1.31037068367004,0.0,0.0,,0.0,,2.0,0.0,,4.70043992996216,,0.0,,0.236803397536278,0.0,,,0.0,,0.0,,0.0,,,0.0263114888221025,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.937240242958069,0.0,0.0,16.4578647613525,0.894427180290222,15.2693929672241,0.0,,0.0,524.327514648438,0.908560276031494,20.2096767425537,,0.0,582.343811035156,0.0,,20.3211975097656,,0.0,14.8229207992554,4.0,,739.125427246094,0.5,1.0,0.0,,,672.144836425781,,,0.0,17.0,,422.677947998047,,,,,0.444003134965897,,60.439998626709,0.427365094423294,0.0,,,0.0,,,9.84493541717529,0.360342979431152,0.0,,0.902368903160095,6.14706563949585,60.0,,,0.0,0.0,5.30440902709961,,0.284517794847488,4.20799398422241,3.30192732810974,,0.0,2.12969565391541,,2.7140154838562,,7.06555128097534,,2.33282566070557,1.83241188526154,,6.88960790634155,0.0,,,2.29763031005859,1.24490690231323,3.47661900520325,0.910866022109985,,
-InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,0.0,0.0,0.426204115152359,4.37618064880371,0.0,0.0,0.0,15.0588235855103,-0.297101676464081,2.58962941169739,0.0,0.0,0.0,3.0,0.0,6.80529308319092,0.0765573084354401,1.90448749065399,0.0,0.0,0.0,6.47933864593506,-0.0230585914105177,0.99455863237381,817.070007324219,0.0912870913743973,0.0730732455849648,3.0,0.460217505693436,0.161775842308998,-359738400.0,0.0,0.259502291679382,0.0,0.112692557275295,1.0,0.0,0.0,999.0009765625,0.0,60000002048.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.287954598665237,0.0,0.0,0.0,0.223191991448402,1.0,5.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.640945911407471,0.0,0.0,0.0,0.0,0.0,0.0289036650210619,0.0,0.0,0.0,0.0,0.0949787497520447,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,26.9456043243408,1.91751575469971,28.0565242767334,1.0,0.0,0.0,862.743591308594,0.816496610641479,28.4777412414551,0.0,0.0,942.258361816406,0.0,0.0,14.664740562439,0.0,0.0,11.6923589706421,4.0,0.0,1236.60266113281,0.999000012874603,0.0,0.0,0.0,0.0,838.106506347656,0.0,0.0,3.0,14.0,0.0,605.080078125,0.0,0.0,1.0,0.0,0.884945034980774,0.0,99.1100006103516,1.27092337608337,0.0,0.0,0.0,0.0,0.0,0.0,12.8889055252075,1.09084379673004,0.25,0.0,2.53845167160034,7.87700986862183,80.0,1.0,0.0,0.5,0.0,7.97013235092163,0.0,0.164266422390938,4.18315410614014,7.57547664642334,0.0,0.0,1.44017744064331,0.0,3.43675971031189,0.0,6.88320255279541,0.0,2.34362530708313,2.25152254104614,1.0,9.9805326461792,0.0,0.0,0.0,2.53313016891479,1.156653881073,5.96253728866577,0.782657027244568,0.0,2.0
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,0.0,0.0,0.0673389583826065,0.577350258827209,0.0,0.0,0.0,4.0,-0.0168347395956516,0.16666667163372,0.0,0.0,0.0,0.0,0.0,3.0,-0.0336694791913033,0.0,0.0,0.0,0.0,4.0,0.0168347395956516,0.0,109.019996643066,0.0,0.0,2.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.493971735239029,0.0,0.0,4.71997594833374,0.0,3.33237051963806,0.0,0.0,0.0,99.7112579345703,0.0,2.33237051963806,0.0,0.0,79.0205688476562,0.0,0.0,1.35998809337616,0.0,0.0,0.0,0.0,0.0,48.6549606323242,0.333333343267441,0.0,0.0,0.0,0.0,19.4900169372559,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,1.91421353816986,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.56891417503357,0.0,0.0,0.0,0.0,0.0,1.31649661064148,0.0,0.0,0.0
-InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.0,,0.0,0.149913445115089,2.91756653785706,0.0,,,11.0769233703613,-0.0812104940414429,1.95791816711426,0.0,,,0.0,,5.671875,-0.00811877008527517,1.3545663356781,0.0,0.0,0.0,3.32409977912903,0.0126525918021798,0.750187158584595,520.030029296875,0.0559016987681389,0.00149856740608811,3.0,0.364231884479523,0.0716034844517708,230196192.0,0.0,0.206922009587288,0.0,0.0424446947872639,1.0,0.0,0.0,999.0009765625,0.0,12000000000.0,0.144337564706802,0.0,,0.0,0.0,0.0,0.20412415266037,,0.0,,0.131094351410866,0.5,6.0,0.0,,0.0,,1.0,0.0,,4.70043992996216,,0.0,,0.196908071637154,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,,0.0,0.0,21.4327297210693,0.0,13.664740562439,0.0,,0.0,669.868774414062,0.0,17.0247287750244,,0.0,732.821533203125,0.0,,11.3323707580566,,0.0,9.66474056243896,5.0,,906.070861816406,0.999000012874603,1.0,0.0,,,648.724304199219,,1.0,2.0,11.0,,502.116668701172,,,0.0,,0.346340209245682,,24.3899993896484,0.461838275194168,0.5,,,0.0,1.0,,8.22576808929443,0.377529174089432,0.0,,0.40824830532074,5.94948959350586,58.0,,,0.0,0.0,4.89022064208984,,0.0,3.86615633964539,9.71689987182617,,0.0,0.813052535057068,,3.14031171798706,0.0,7.00166988372803,,1.27903914451599,2.02062082290649,0.0,8.18002986907959,0.0,,,1.29040968418121,1.08714663982391,4.26117849349976,0.75,,
-InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0,,0.0,0.182835400104523,3.72624516487122,0.0,,,15.0588235855103,0.00676719145849347,2.65484857559204,0.0,,,2.25160002708435,,6.25,-0.0217955131083727,1.46581435203552,0.0,0.0,0.0,3.48444437980652,-0.0448708906769753,0.944058418273926,569.070007324219,0.0,-0.0438275150954723,1.0,0.491028994321823,0.020833333954215,189.0,1.0,0.21538071334362,0.0,0.0399789810180664,1.0,0.25,0.0,0.75,0.0,486.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.151780605316162,5.45069169998169,1.0,0.0,,0.0,,4.0,0.0,,5.08746290206909,,0.0,,0.556980073451996,0.0,,,0.0,,0.0,0.0,0.0,,,0.115174107253551,0.0,0.0,0.0,0.0,0.0,2.0,,0.0,,,0.393177181482315,0.0,0.333333343267441,21.592321395874,2.00414514541626,19.8783264160156,1.0,,0.0,832.905029296875,3.34162521362305,28.2062301635742,,0.0,959.470458984375,0.0,,31.8712196350098,,0.0,31.2266788482666,2.0,,1311.34777832031,0.428571432828903,0.0,0.0,,,1368.63024902344,,0.0,2.0,27.0,,1111.48291015625,,,0.0,,1.17342114448547,,88.5100021362305,1.32113432884216,0.0,,,0.0,0.0,,13.1627721786499,1.50970101356506,0.0,,1.53365123271942,7.87911653518677,82.0,,,0.0,0.0,7.29187631607056,,0.556109309196472,5.67448854446411,0.965489387512207,,0.0,3.5490882396698,,4.01909255981445,0.0,7.58543252944946,,4.70939445495605,3.09193086624146,,9.41379165649414,0.0,,,6.65971517562866,2.28388690948486,5.03719806671143,1.02420079708099,,
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,,0.0,0.348640501499176,2.23704266548157,0.0,,,10.0833330154419,-0.179146513342857,1.29581725597382,0.0,,,0.0,,3.3950617313385,0.0890256240963936,0.760125875473022,0.0,0.0,0.0,2.49307489395142,-0.13411046564579,0.446943044662476,157.050003051758,0.0,-0.0126418797299266,0.0,0.132947012782097,0.0240562614053488,98.0,1.0,0.0454620607197285,0.0,0.0350094325840473,0.0,0.0,0.0,0.666666686534882,0.0,183.0,0.0,0.0,,0.0,0.0,1.0,0.0680413842201233,,5.0,,0.170103460550308,1.65096366405487,0.0,1.65096366405487,,0.0,,3.0,0.0,,4.58496236801147,,1.0,,0.357088625431061,0.0,,,0.0,,0.0134987309575081,,0.0,,,0.0466779991984367,0.0,0.0,0.0,0.00389674794860184,0.0,0.0,,0.0,,,0.704982578754425,0.0,0.0,18.3681640625,0.0,14.4933252334595,0.0,,0.0,425.601318359375,0.0,25.747428894043,,0.0,480.899688720703,0.0,,21.5684356689453,,0.0,21.9109992980957,3.0,,642.834838867188,0.400000005960464,0.0,0.0,,,545.423889160156,,,1.0,16.0,,333.564880371094,,,,,0.496229767799377,,26.0200004577637,0.515963613986969,0.0,,,0.0,0.0,,9.35337162017822,0.51448118686676,0.0,,2.00825381278992,5.40970230102539,60.0,,,0.288675129413605,0.0,5.86802673339844,,0.436886727809906,3.57036972045898,1.65096366405487,,0.117851130664349,2.55712699890137,,2.73935198783875,0.0,5.85380077362061,,3.83925700187683,2.07811546325684,,5.82125902175903,1.04004192352295,,,5.20578670501709,0.709433674812317,3.03263783454895,0.382482409477234,,
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,,0.0,0.161750257015228,4.22468376159668,0.0,,,9.09090900421143,-0.0373349040746689,2.79061579704285,0.0,,,0.0,,3.59999990463257,-0.0306542292237282,2.3981773853302,,0.0,0.0,1.9753086566925,0.0178541671484709,0.820835173130035,86.0400009155273,0.0,-0.0343214720487595,0.0,0.640674769878387,0.020833333954215,99.0,1.0,0.0974783599376678,0.0,0.125377893447876,0.0,0.0,0.0,0.5,0.0,148.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.205950379371643,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.45943164825439,,0.0,,0.871160089969635,0.0,,,0.0,,0.0,,0.0,,,0.163663417100906,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.554684281349182,,0.0,233.41178894043,0.0,30.6301174163818,0.0,,0.0,1178.51342773438,0.0,54.0940475463867,,0.0,1304.70703125,0.0,,80.4097900390625,,1.0,158.566802978516,2.0,,1688.34057617188,0.333333343267441,0.0,0.0,,,1492.44885253906,,,0.0,15.0,,752.445556640625,,,,,1.52787613868713,,44.0200004577637,2.76508402824402,0.0,,,0.0,,,8.43072128295898,2.61525797843933,0.0,,0.867978751659393,5.14706563949585,52.0,,,0.0,0.0,4.55936288833618,,0.272165536880493,3.78272390365601,1.5,,0.0,2.11262774467468,,2.47126626968384,,6.60385465621948,,2.67232036590576,1.70471298694611,,9.6200532913208,0.0,,,3.43565249443054,0.922798097133636,4.88737678527832,0.300789654254913,,
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,1.0,,0.0,0.125796630978584,2.4507372379303,0.0,,,8.10000038146973,-0.0284726526588202,1.64871752262115,0.0,,,0.0,,3.40828394889832,-0.0203841160982847,1.03758001327515,0.0,0.0,0.0,1.75,-0.0315805450081825,0.42129710316658,166.020004272461,0.0,0.0178332291543484,0.0,0.202794298529625,0.0240562614053488,74.0,2.0,0.0364250354468822,0.0,0.0633616298437119,0.0,0.0,0.0,0.666666686534882,0.0,112.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,4.0,,0.184195280075073,2.38110160827637,0.0,0.0,,0.0,,3.0,0.0,,4.32192802429199,,0.0,,0.370500981807709,0.0,,,0.0,,0.0,,0.0,,,0.0770002454519272,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.665248274803162,0.0,0.0,18.0727424621582,1.3731781244278,12.1179227828979,0.0,,0.0,551.184143066406,1.65096366405487,17.0696601867676,,0.0,608.357971191406,0.0,,19.1875820159912,,1.0,14.8443031311035,3.0,,772.008728027344,0.400000005960464,0.0,0.0,,,663.305725097656,,,1.0,13.0,,303.427215576172,,,,,0.719313383102417,,23.7900009155273,0.904225766658783,0.0,,,0.0,0.0,,7.56047773361206,0.754548966884613,0.0,,0.607487261295319,4.75321865081787,46.0,,,0.0,0.0,3.95757436752319,,0.19245009124279,3.25214004516602,2.94168281555176,,0.0,1.53953051567078,,2.55553245544434,,6.4474196434021,,2.45907616615295,1.23876953125,,6.31315803527832,0.0,,,2.35705637931824,0.652908384799957,3.28457045555115,0.19245009124279,,
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,0.0,0.0,0.0575945116579533,3.90566253662109,0.0,0.0,0.0,4.16666650772095,-0.0193895921111107,3.24672412872314,0.0,0.0,0.0,0.0,0.0,1.63265311717987,-0.0199024472385645,2.6387300491333,0.0,0.0,0.0,0.979591846466064,0.0104947844520211,0.981980502605438,139.020004272461,0.25,0.0,3.0,0.0,0.490990251302719,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,26.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.566946685314178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.344590485095978,0.0,0.0,55.3858451843262,0.0,14.9922456741333,1.0,0.0,0.0,467.877197265625,0.0,21.6449222564697,0.0,0.0,486.367797851562,0.0,1.0,24.413890838623,0.0,0.0,0.0,0.0,0.0,543.598022460938,0.333333343267441,0.0,0.0,0.0,0.0,125.676124572754,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.09525692462921,0.0,28.2399997711182,1.47297072410583,0.0,0.0,0.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,0.0,0.288675129413605,2.8938467502594,26.0,0.0,0.0,0.0,0.0,2.38962864875793,0.0,0.0,1.64384686946869,1.88988161087036,1.0,0.0,0.40824830532074,0.0,1.12993609905243,0.0,2.38110160827637,0.0,0.433012694120407,0.288675129413605,0.0,5.88737630844116,0.0,0.0,0.0,0.0,0.0,4.18244075775146,0.0,0.0,0.0
-InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,0.0,0.0,0.24576410651207,6.83079862594604,0.0,,0.0,17.3553714752197,-0.0381821095943451,4.62962627410889,0.0,,,0.100000001490116,,6.24567461013794,-0.145644918084145,2.99350905418396,0.0,0.0,0.0,3.34710741043091,0.0521703064441681,2.1597273349762,736.059997558594,0.0,0.0248820520937443,0.0,1.11266982555389,0.0416666679084301,330.0,2.0,0.566095888614655,0.0,0.133958354592323,0.0,0.0,0.0,1.0,0.0,876.0,0.0,0.0,,1.0,0.0,1.0,0.111111111938953,,10.0,0.0,0.388888895511627,8.66441917419434,0.0,3.26598644256592,0.0,0.0,0.0,8.0,0.0,,5.39231729507446,,0.0,,1.6831237077713,0.0,0.0,,0.0,,0.125,0.0,0.0,0.0,,0.4797183573246,0.0,0.0,0.0,0.0833333358168602,0.0,2.0,,0.0,0.0,0.0,0.801555573940277,0.0,0.5,53.3999519348145,2.66666674613953,30.471134185791,0.0,0.0,0.0,1764.46069335938,4.49873065948486,50.942268371582,0.0,0.0,2087.84399414062,2.0,,66.6702117919922,,0.0,61.7035903930664,4.0,0.0,3035.49829101562,0.5,0.0,0.0,,,3172.05639648438,0.0,0.0,2.0,38.0,,2563.7197265625,0.0,0.0,0.0,0.0,3.06810331344604,0.0,40.4599990844727,3.64101243019104,0.0,4.0,0.0,0.0,0.0,0.0,15.947229385376,4.91846036911011,0.0,,2.52706789970398,9.64077186584473,112.0,0.0,0.0,0.16666667163372,0.0,9.78539180755615,0.0,1.16633951663971,8.3198823928833,1.88988161087036,0.0,0.16666667163372,6.18225860595703,0.0,5.5161771774292,0.0,11.9187173843384,0.0,7.75148296356201,4.48137760162354,0.0,14.2394018173218,2.0,0.0,0.0,11.509015083313,2.95205354690552,7.52440166473389,1.61463057994843,0.0,2.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.0,0.0,0.0831938609480858,1.57642102241516,0.0,0.0,0.0,5.0,-0.0340047217905521,0.365148365497589,0.0,0.0,0.0,0.0,0.0,2.25,-0.00635155150666833,0.0,0.0,0.0,0.0,4.0,-0.00124065729323775,0.0,176.009994506836,0.0,0.0,1.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.655768930912018,0.0,0.5,5.77446889877319,1.0,4.33209180831909,1.0,0.0,0.0,145.791488647461,2.0,4.33209180831909,0.0,0.0,128.6171875,0.0,0.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,112.387542724609,0.333333343267441,0.0,0.0,0.0,0.0,41.4640045166016,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.182574182748795,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.73167061805725,0.0,0.0,0.0,0.0,0.0,1.8791766166687,0.0,0.0,1.0
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,,0.0,0.137390077114105,2.39873814582825,0.0,,,9.09090900421143,-0.0364430397748947,1.55377316474915,0.0,,,0.0,,4.13265323638916,-0.0264582820236683,0.873136222362518,0.0,0.0,0.0,2.5,0.00258159916847944,0.529244661331177,374.019989013672,0.0,0.00217683892697096,1.0,0.226103454828262,0.0277777779847383,113.0,1.0,0.0990234687924385,0.0,0.0299263969063759,0.0,0.0,0.0,0.75,0.0,160.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.131445854902267,1.31037068367004,1.0,0.0,,0.0,,2.0,0.0,,4.45943164825439,,1.0,,0.251727163791656,0.0,,,0.0,,0.0,,0.0,,,0.0240562614053488,0.0,0.0,1.0,0.0,0.0,1.0,,,,,0.855166912078857,0.0,0.0,12.1344566345215,1.50854408740997,11.4982776641846,0.0,,0.0,552.240356445312,0.908560276031494,14.9965543746948,,0.0,598.297607421875,0.0,,14.3286466598511,,0.0,8.8303689956665,4.0,,738.05859375,0.428571432828903,0.0,0.0,,,632.718444824219,,,1.0,13.0,,362.955688476562,,,,,0.455784529447556,,43.0900001525879,0.461217373609543,0.0,,,0.0,,,8.26758480072021,0.420967876911163,0.0,,0.6910440325737,5.23638200759888,50.0,,,0.0,0.0,4.40548419952393,,0.117851130664349,3.509202003479,4.25141477584839,,0.0,1.49750399589539,,2.18823194503784,,8.42163562774658,,1.6887115240097,1.62847018241882,,6.50210618972778,0.0,,,1.85322630405426,0.959815144538879,3.62482666969299,0.396574229001999,,
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,0.571382164955139,7.02948188781738,0.0,0.0,0.0,16.0555553436279,-0.443670034408569,4.97243309020996,0.0,0.0,0.0,0.0,0.0,6.96320009231567,0.329808801412582,3.59452939033508,0.0,0.0,0.0,4.56599283218384,-0.25175353884697,1.83714950084686,535.090026855469,0.0,0.0662044435739517,2.0,1.00972270965576,0.0161374304443598,247.0,0.0,0.558323085308075,0.0,0.0614824593067169,0.0,0.0,0.0,0.800000011920929,0.0,612.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0555555559694767,0.0,3.0,0.0,0.205950379371643,3.30192732810974,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,1.41261446475983,0.0,0.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0,1.0,0.0,0.112873218953609,0.0,1.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.892308473587036,0.0,0.16666667163372,55.5998229980469,1.83426427841187,38.3745613098145,0.0,0.0,0.0,1099.60949707031,1.24957597255707,53.8121948242188,0.0,0.0,1237.93249511719,0.0,0.0,63.9124336242676,0.0,0.0,60.8240852355957,1.0,0.0,1656.39868164062,0.444444447755814,2.0,0.0,0.0,0.0,1641.51721191406,0.0,0.0,4.0,26.0,0.0,1381.26000976562,0.0,0.0,1.0,0.0,2.22813415527344,0.0,82.4800033569336,3.04332137107849,0.0,3.0,0.0,0.0,0.0,3.0,13.7591485977173,3.2469265460968,0.0,0.0,1.80055010318756,8.41483306884766,86.0,0.0,0.0,0.176776692271233,0.0,7.67812013626099,1.0,0.284517794847488,5.65634155273438,0.57235711812973,0.0,0.0,3.35823965072632,0.0,4.40707874298096,0.0,3.48040437698364,0.0,4.78171539306641,3.02868127822876,0.0,13.6315879821777,0.0,0.0,0.0,6.22201204299927,1.80924606323242,8.70742702484131,1.007479429245,0.0,0.0
-InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,,0.0,0.361402928829193,3.45096325874329,0.0,,,13.0666666030884,-0.313795208930969,2.05048894882202,0.0,,,0.0,,5.91499996185303,0.216979131102562,1.34426963329315,0.0,0.0,0.5,3.81096410751343,-0.0996241047978401,0.646454393863678,751.039978027344,0.0,-0.0272636581212282,0.0,0.357702940702438,0.0240562614053488,201.0,1.0,0.155790910124779,0.0,0.0446354746818542,0.0,0.0,0.0,0.800000011920929,0.0,392.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.155437618494034,2.40685200691223,0.0,0.0,,0.0,,3.0,0.0,,4.90689039230347,,0.0,,0.541360318660736,0.0,,,0.0,,0.0,,0.0,,,0.101817518472672,0.0,0.0,1.0,0.0,0.0,4.0,,,,,0.843399822711945,0.0,1.17047572135925,17.268913269043,3.18138217926025,16.8272018432617,0.0,,0.0,802.583129882812,4.60920763015747,22.8779563903809,,0.0,886.057067871094,0.0,,22.3252010345459,,0.0,18.8269233703613,3.0,,1157.83947753906,0.444444447755814,0.0,0.0,,,1106.03662109375,,,1.0,20.0,,839.272521972656,,,,,0.897701799869537,,45.060001373291,1.14877307415009,0.0,,,0.0,0.0,,11.4222850799561,0.98233950138092,0.142857149243355,,1.19791758060455,7.04091262817383,70.0,,,0.0,0.0,6.31335544586182,,0.232307806611061,4.63319873809814,1.65096366405487,,0.0,2.30306458473206,,3.47127461433411,,6.4474196434021,,3.2923891544342,2.17616105079651,,9.48194026947021,0.0,,,3.53175854682922,1.54986476898193,4.65874338150024,0.845352828502655,,
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,0.0,0.0976628810167313,1.62483763694763,0.0,0.0,0.0,5.0,-0.0319355763494968,0.742307484149933,0.0,0.0,0.0,0.0,0.0,2.25,-0.0436616763472557,0.0,0.0,0.0,0.0,4.0,0.0267658121883869,0.0,5.03000020980835,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.371153742074966,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.601798951625824,0.0,0.0,28.1382598876953,0.0,9.85521221160889,0.0,0.0,0.0,250.480194091797,0.0,17.5679664611816,0.0,0.0,224.30989074707,0.0,0.0,17.4255065917969,0.0,0.0,0.0,0.0,0.0,188.053802490234,0.333333343267441,2.0,0.0,0.0,0.0,72.2740325927734,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.420848786830902,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.47903060913086,0.0,0.0,0.0,0.0,0.0,2.07722210884094,0.0,0.0,0.0
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,1.49578189849854,0.0,0.0,0.0,6.0,-0.0120891109108925,0.807677507400513,0.0,0.0,0.0,0.0,0.0,5.0,-0.00252518872730434,0.394337564706802,0.0,0.0,0.0,5.33333349227905,-0.000196016000700183,0.144337564706802,294.010009765625,0.0,-6.19180627836613e-06,4.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.913278877735138,0.0,0.0,6.35998821258545,1.80720400810242,5.16618537902832,0.0,0.0,0.0,210.80305480957,0.0,4.16618537902832,0.0,0.0,185.226409912109,0.0,0.0,3.16618514060974,0.0,0.0,2.16618514060974,0.0,0.0,146.032409667969,0.400000005960464,0.0,0.0,0.0,0.0,102.211029052734,0.0,0.0,2.0,3.0,0.0,59.6695976257324,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.96540641784668,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,4.40577745437622,0.0,0.0,0.0,0.0,0.0,2.61535501480103,0.0,0.0,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.0791397169232368,1.02456390857697,0.0,0.0,0.0,4.16666650772095,-0.0437007546424866,0.566487431526184,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.000813454913441092,0.312602013349533,0.0,0.0,0.0,1.33333337306976,0.00331744039431214,0.172132596373558,91.0100021362305,0.0,0.0,0.0,0.0,0.0286887660622597,36.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.445632696151733,0.0,0.0,6.35998821258545,0.0,6.33237028121948,0.0,0.0,0.0,211.321029663086,0.0,6.33237028121948,0.0,0.0,211.235198974609,0.0,0.0,3.16618514060974,0.0,0.0,0.0,5.0,0.0,211.081634521484,0.0,2.0,0.0,0.0,0.0,105.502426147461,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,12.8900003433228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,3.0,24.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,6.08364343643188,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.75,0.0,3.33396482467651,0.0,0.0,0.0,0.0,0.0,1.84973108768463,0.0,0.0,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.0553007423877716,4.67423439025879,0.0,0.0,0.0,10.0,-0.0291747413575649,3.70679569244385,0.0,0.0,0.0,0.0,0.0,9.0,-0.0144477123394608,2.539057970047,0.0,0.0,0.0,9.14285755157471,0.0287320986390114,1.73737239837646,639.02001953125,0.0,-0.0143068432807922,6.0,1.28033006191254,0.0,122.0,0.0,0.717830061912537,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.928379833698273,0.0,0.111111111938953,22.2555065155029,3.31746673583984,15.6791410446167,0.0,0.0,0.0,698.294372558594,0.0,14.6791410446167,0.0,0.0,660.261840820312,0.0,0.0,16.4673233032227,0.0,0.0,9.33957004547119,0.0,0.0,596.407104492188,0.444444447755814,0.0,0.0,0.0,0.0,511.983581542969,0.0,0.0,6.0,7.0,0.0,423.092407226562,0.0,0.0,0.0,0.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,5.26933193206787,2.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.728553414344788,0.0,8.69213008880615,0.0,0.0,0.0,0.0,0.426776707172394,6.37831497192383,0.239276692271233,0.0,0.0
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,,0.0,0.186987280845642,3.29439663887024,0.0,,,11.0769233703613,-0.0831747055053711,2.21659779548645,0.0,,,0.0,,5.02422142028809,-0.00109663745388389,1.07499957084656,0.0,0.0,0.0,3.32409977912903,-0.022501839324832,0.706988573074341,328.040008544922,0.0,0.0105084888637066,1.0,0.341370403766632,0.0240562614053488,155.0,0.0,0.169737562537193,0.0,0.0653127580881119,0.0,0.0,0.0,1.0,0.0,262.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.184195280075073,2.40685200691223,1.0,0.0,,0.0,,3.0,0.0,,4.70043992996216,,0.0,,0.472573101520538,0.0,,,0.0,,0.0,0.0,0.0,,,0.107142858207226,0.0,0.0,1.0,0.0,0.0,1.0,,0.0,,,0.809719264507294,0.0,0.0,29.559965133667,1.14297616481781,17.5679378509521,0.0,,0.0,780.319885253906,0.934275984764099,26.1910629272461,,0.0,855.311401367188,0.0,,32.6824417114258,,0.0,18.1761169433594,3.0,,1078.45239257812,0.5,1.0,0.0,,,948.019287109375,0.0,1.0,1.0,16.0,,621.462097167969,,,0.0,,0.960093557834625,,32.5900001525879,0.797893106937408,0.0,,,0.0,0.0,,9.84493541717529,0.88656210899353,0.0,,0.964203774929047,6.13022899627686,60.0,,,0.0,0.0,5.38276815414429,,0.16666667163372,4.13940525054932,2.14426136016846,,0.0,1.94286894798279,,2.60883259773254,0.0,7.57937431335449,,2.12706422805786,2.00753474235535,0.0,8.60137176513672,0.0,,,2.76955556869507,1.16523063182831,4.60340785980225,0.663434386253357,,
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.0,,0.0,0.219699308276176,2.71470260620117,0.0,,,9.09090900421143,-0.0362809859216213,1.72222471237183,0.0,,,0.0,,3.59999990463257,-0.0604977905750275,1.1171270608902,0.0,0.0,0.0,1.9753086566925,0.0258598495274782,0.512417256832123,86.0400009155273,0.0,-0.080981157720089,0.0,0.259016811847687,0.020833333954215,99.0,1.0,0.0487439334392548,0.0,0.0669791772961617,0.0,0.0,0.0,0.5,0.0,148.0,0.0,0.0,,0.0,0.0,0.0,0.0555555559694767,,5.0,,0.205950379371643,3.53277564048767,0.0,0.0,,0.0,,4.0,0.0,,4.45943164825439,,0.0,,0.466561853885651,0.0,,,0.0,,0.0,0.0,0.0,,,0.0731925070285797,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.589665532112122,0.0,0.0,27.559965133667,0.0,15.4017524719238,0.0,,0.0,628.995300292969,0.0,23.6373195648193,,0.0,705.429748535156,0.0,,29.6674747467041,,1.0,25.1841659545898,2.0,,919.865051269531,0.333333343267441,0.0,0.0,,,806.413208007812,,0.0,0.0,15.0,,406.621185302734,,,,,0.785635828971863,,44.0200004577637,1.00164878368378,0.0,,,0.0,0.0,,8.43072128295898,0.959239423274994,0.0,,0.867978751659393,5.14706563949585,52.0,,,0.0,0.0,4.55936288833618,,0.272165536880493,3.78272390365601,1.5,,0.0,2.11262774467468,,2.47126626968384,1.0,6.60385465621948,,2.67232036590576,1.70471298694611,,6.81691455841064,0.0,,,3.43565249443054,0.922798097133636,3.48580765724182,0.300789654254913,,
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,,0.0,0.44661208987236,3.40737676620483,0.0,,,13.0666666030884,-0.121785074472427,2.33019018173218,0.0,,,1.35614991188049,,5.36507940292358,-0.0694768130779266,1.52313899993896,0.0,0.0,1.01626551151276,2.57142853736877,0.0156904235482216,0.954002976417542,231.070007324219,0.0,-0.173862144351006,0.0,0.413281440734863,0.0180421955883503,147.0,1.0,0.124773688614368,0.0,0.069353960454464,0.0,0.0,0.0,0.5,0.0,332.0,0.0,0.0,,0.0,0.0,0.0,0.0453609228134155,,5.0,,0.181061014533043,6.08364343643188,0.0,0.0,,0.0,,5.0,0.0,,4.90689039230347,,0.0,,0.566908895969391,0.0,,,0.0,,0.0,,0.0,,,0.114159189164639,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.633852303028107,0.0,0.0,62.4904251098633,0.400000005960464,23.2541599273682,0.0,,0.0,827.103698730469,1.61098504066467,35.7368354797363,,0.0,956.59130859375,0.0,,49.3147354125977,,0.0,50.1406707763672,1.0,,1319.25024414062,0.333333343267441,1.0,0.0,,,1377.41674804688,,,0.0,25.0,,1018.21472167969,,,,,1.10364389419556,,80.6699981689453,1.3950297832489,0.0,,,1.0,0.0,,11.5854215621948,1.71381533145905,0.0,,1.17534625530243,7.02327442169189,72.0,,,0.0,0.0,6.13390111923218,,0.426677763462067,5.05175018310547,0.5,,0.0,2.9537787437439,,4.09292221069336,,5.08567523956299,,4.84337615966797,3.10670733451843,,9.14608192443848,0.0,,,7.23388910293579,1.49760687351227,4.50844240188599,0.617735326290131,,
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,,0.0,0.0561559088528156,2.41644716262817,0.0,,,8.10000038146973,-0.0182655863463879,1.47501540184021,0.0,,,0.0,,4.0,-0.011628333479166,0.951289713382721,0.0,0.0,0.0,2.65088748931885,-0.000778950634412467,0.580445826053619,394.010009765625,0.0,0.00791799835860729,2.0,0.232842564582825,0.0277777779847383,102.0,1.0,0.113158099353313,0.0,0.0320644564926624,0.0,0.0,0.0,0.75,0.0,127.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.142258897423744,0.333333343267441,2.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.192386731505394,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.898347020149231,0.0,0.0,10.7744693756104,1.96925938129425,10.3320922851562,0.0,,0.0,485.912841796875,0.471404522657394,12.6641836166382,,0.0,515.63671875,0.0,,10.6641836166382,,0.0,6.33209180831909,4.0,,607.897399902344,0.428571432828903,0.0,0.0,,,488.235931396484,,,1.0,10.0,,267.409027099609,,,,,0.305482387542725,,20.2299995422363,0.354761809110641,0.0,,,0.0,0.0,,7.39734125137329,0.333453446626663,0.0,,0.492799282073975,4.8256983757019,44.0,,,0.0,0.0,3.91457271575928,,0.0,2.83235192298889,6.67872285842896,,0.0,0.841260969638824,,2.026038646698,,7.00378656387329,,0.997230291366577,1.59341299533844,,6.17082834243774,0.0,,,1.22434425354004,0.735702276229858,3.6056342124939,0.367851138114929,,
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.149364098906517,2.14031529426575,0.0,0.0,0.0,6.0,-0.0248940158635378,1.70443499088287,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0746820494532585,0.371153742074966,0.0,0.0,0.0,3.0,-3.46944695195361e-18,0.0,70.0299987792969,0.0,0.0248940158635378,2.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.327326834201813,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.602641463279724,0.0,0.0,29.1382598876953,0.0,10.8552122116089,1.0,0.0,0.0,310.086273193359,0.0,12.8069496154785,0.0,0.0,289.183959960938,0.0,0.0,23.3289813995361,0.0,0.0,8.71275329589844,0.0,0.0,263.730133056641,0.5,0.0,0.0,0.0,0.0,160.229598999023,0.0,0.0,2.0,4.0,0.0,32.0823135375977,0.0,0.0,0.0,0.0,0.742307484149933,0.0,0.0,0.420848786830902,0.0,3.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,0.288675129413605,2.80806040763855,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.5,0.0,0.0,0.577350258827209,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,0.0,5.39324426651001,0.0,0.0,0.0,0.0,0.0,3.07471776008606,0.0,0.0,0.0
-InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,0.0,0.0,0.482461780309677,3.95621991157532,0.0,0.0,0.0,17.0,-0.325257003307343,3.07224202156067,0.0,0.0,0.0,0.75,0.0,6.80529308319092,0.316541910171509,2.00854969024658,0.0,0.0,0.0,3.0625,-0.429565012454987,0.878888666629791,817.059997558594,0.0,0.204774990677834,3.0,0.451658934354782,0.0125000001862645,1935228928.0,0.0,0.10938274115324,0.0,0.0267489869147539,1.0,0.0,0.0,999.0009765625,0.0,16000000000.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0481125228106976,0.0,0.0,0.0,0.206136032938957,2.67269611358643,3.0,3.03934264183044,1.0,0.0,0.0,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.659630239009857,0.0,0.0,0.0,0.0,0.0,0.0510310381650925,0.0,0.0,0.0,0.0,0.247892439365387,0.0,0.0,3.0,0.0462905988097191,0.0,3.0,0.0,0.0,0.0,0.0,,0.0,0.655185341835022,22.7071685791016,3.62324571609497,17.6610164642334,1.0,0.0,0.0,959.0341796875,3.44513130187988,26.570405960083,0.0,0.0,1108.70446777344,1.19055080413818,0.0,33.3180313110352,0.0,0.0,33.7520942687988,0.0,0.0,1572.98266601562,0.999000012874603,2.0,0.0,0.0,0.0,1745.47399902344,0.0,2.0,3.0,29.0,0.0,1301.06066894531,0.0,0.0,0.0,0.0,1.76436161994934,0.0,85.0800018310547,2.40301728248596,0.5,0.0,0.0,0.0,0.0,0.0,12.3449354171753,2.03700923919678,0.0,0.0,1.35082602500916,7.48443508148193,78.0,0.0,0.0,0.0680413842201233,0.0,6.53431987762451,0.0,0.70412415266037,5.59839677810669,1.31037068367004,0.0,0.144337564706802,3.90695214271545,0.0,4.94639730453491,0.0,4.22385740280151,0.0,7.42279386520386,2.32439947128296,0.0,9.44855976104736,1.65096366405487,0.0,0.0,7.93607807159424,1.78029310703278,5.36419868469238,0.470672875642776,0.0,1.0
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,,0.0,0.23455548286438,2.16038513183594,0.0,,,8.10000038146973,-0.0614552386105061,1.44714856147766,0.0,,,0.0,,3.40828394889832,0.0141267096623778,0.830850064754486,0.0,0.0,0.0,1.75,-0.169323801994324,0.374910205602646,106.029998779297,0.0,0.100464761257172,0.0,0.143817186355591,0.0240562614053488,74.0,1.0,0.0323382578790188,0.0,0.0502585358917713,0.0,0.0,0.0,0.666666686534882,0.0,112.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.184195280075073,2.38110160827637,0.0,0.0,,0.0,,3.0,0.0,,4.32192802429199,,0.0,,0.29038667678833,0.0,,,0.0,,0.0,0.0,0.0,,,0.0629940778017044,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.585066616535187,0.0,0.0,19.9892673492432,0.0,12.8656148910522,0.0,,0.0,470.634307861328,0.0,18.3991374969482,,0.0,521.519958496094,0.0,,21.2647514343262,,0.0,18.9057903289795,3.0,,655.822326660156,0.400000005960464,1.0,0.0,,,554.612243652344,,0.0,0.0,13.0,,247.103988647461,,,,,0.582990348339081,,17.0699996948242,0.629416704177856,0.0,,,1.0,0.0,,7.56047773361206,0.51647961139679,0.0,,0.607487261295319,4.75321865081787,46.0,,,0.0,0.0,3.95757436752319,,0.19245009124279,3.25214004516602,2.94168281555176,,0.0,1.53953051567078,,2.55553245544434,0.0,6.4474196434021,,2.45907616615295,1.23876953125,,5.72950744628906,0.0,,,2.35705637931824,0.652908384799957,3.02432322502136,0.19245009124279,,
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,0.0,0.0,0.0296331718564034,3.61710214614868,0.0,0.0,0.0,12.0,-0.0120891109108925,2.30767750740051,0.0,0.0,0.0,0.0,0.0,11.0,-0.00252518872730434,1.45499777793884,0.0,0.0,0.0,11.1111106872559,-0.000196016044355929,0.903838753700256,1164.01000976562,0.0,-6.19201682638959e-06,10.0,0.550722181797028,0.0,182.0,0.0,0.326919376850128,0.0,0.0,0.0,0.0,0.0,0.833333313465118,0.0,286.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.998250663280487,0.0,0.0,12.3599882125854,2.20812511444092,11.1661853790283,0.0,0.0,0.0,556.088806152344,0.0,10.1661853790283,0.0,0.0,529.158081054688,0.0,0.0,9.16618537902832,0.0,0.0,8.16618537902832,0.0,0.0,486.497344970703,0.454545468091965,0.0,0.0,0.0,0.0,436.107696533203,0.0,0.0,2.0,9.0,0.0,381.972747802734,0.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.07106781005859,0.0,0.0,0.0,0.0,5.91421365737915,42.0,0.0,0.0,0.0,0.0,3.82842707633972,0.0,0.0,2.45710682868958,15.159595489502,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.978553414344788,0.0,8.64841842651367,0.0,0.0,0.0,0.0,0.603553414344788,5.61535501480103,0.364276707172394,0.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,,0.0,0.0518310517072678,2.31276178359985,0.0,,,6.125,-0.0133705800399184,1.25685811042786,0.0,,,0.0,,2.51999998092651,-0.00369076454080641,0.896338224411011,0.0,0.0,0.0,1.79999995231628,-0.0207556448876858,0.384884566068649,88.0199966430664,0.0,0.0119014633819461,0.0,0.187847107648849,0.0277777779847383,54.0,0.0,0.0,0.0,0.0629940778017044,0.0,0.0,0.0,0.333333343267441,0.0,61.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.377964466810226,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.428408741950989,0.0,0.0,23.4255065917969,0.0,11.9034748077393,0.0,,0.0,457.002960205078,0.0,17.8069496154785,,0.0,486.5703125,0.0,,14.8069496154785,,0.0,14.6162281036377,4.0,,571.2197265625,0.25,0.0,0.0,,,384.018829345703,,0.0,0.0,7.0,,129.127227783203,,,0.0,,0.407200127840042,,0.0,0.558491766452789,0.0,,,0.0,0.0,,5.98312759399414,0.437553197145462,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.37694931030273,,0.0,2.19858479499817,3.53277564048767,,0.0,0.741581618785858,,1.73736357688904,0.0,5.11154460906982,,1.09341299533844,0.971404492855072,0.0,5.57718801498413,0.0,,,1.02022004127502,0.451184451580048,2.95526051521301,0.0,,
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,,0.0,0.247973918914795,3.06630897521973,0.0,,,9.55102062225342,-0.0791632160544395,2.142906665802,0.0,,,0.200000002980232,,3.63000011444092,-0.00159189652185887,1.44834184646606,0.0,0.0,0.0,1.64609050750732,-0.00467070564627647,0.94621068239212,328.019989013672,0.0,-0.121708437800407,0.0,0.456372708082199,0.0458199754357338,126.0,3.0,0.210962742567062,0.0,0.0813846960663795,0.0,0.0,0.0,1.0,0.0,218.0,0.0,0.0,,0.0,0.0,0.0,0.128694251179695,,7.0,,0.296457827091217,6.08364343643188,0.0,0.0,,0.0,,2.0,0.0,,4.70043992996216,,0.0,,0.398631721735001,0.0,,,0.0,,0.0,0.0,0.0,,,0.0820378512144089,0.0,0.0,3.0,0.0,0.0,1.0,,0.0,,,0.768066763877869,0.0,0.0,14.5489377975464,1.21097099781036,14.6641836166382,0.0,0.0,0.0,786.099060058594,2.12570738792419,21.3283672332764,,0.0,920.991394042969,0.0,,23.3246440887451,,0.0,17.3246440887451,4.0,0.0,1287.29638671875,0.5,0.0,0.0,,,1231.669921875,0.0,0.0,1.0,21.0,,759.052734375,,,0.0,,0.807193577289581,,34.1399993896484,1.04036831855774,0.0,,,1.0,0.0,,9.42228507995605,1.23700845241547,0.0,,0.936020135879517,6.19837713241577,68.0,,,0.0,0.0,5.66155290603638,,0.366430789232254,4.92224454879761,4.50879764556885,,0.0,2.51141977310181,,3.94540333747864,0.0,10.5838384628296,,3.88291001319885,3.09712505340576,0.0,7.20324802398682,0.0,,,5.82933282852173,1.76591432094574,4.06294870376587,0.999250411987305,,
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,0.0,0.0,0.0834003686904907,2.13782024383545,0.0,0.0,0.0,8.0,-0.0336307436227798,1.26166725158691,0.0,0.0,0.0,0.0,0.0,7.0,-0.00744553282856941,0.715356767177582,0.0,0.0,0.0,7.19999980926514,-0.000603174732532352,0.380833625793457,473.010009765625,0.0,-2.04328189283842e-05,6.0,0.180901706218719,0.0,74.0,0.0,0.0559016987681389,0.0,0.0,0.0,0.0,0.0,0.75,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.830860197544098,0.0,0.0,8.77446937561035,2.00414514541626,7.33209180831909,0.0,0.0,0.0,301.117340087891,0.0,6.33209180831909,0.0,0.0,277.572448730469,0.0,0.0,5.33209180831909,0.0,0.0,4.33209180831909,0.0,0.0,238.547988891602,0.428571432828903,0.0,0.0,0.0,0.0,191.887344360352,0.0,0.0,2.0,5.0,0.0,142.963150024414,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,0.0,0.0,3.91421365737915,26.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.45710682868958,7.47342491149902,0.0,0.0,0.0,0.0,0.853553414344788,0.0,0.0,0.0,0.0,0.478553384542465,0.0,5.68985414505005,0.0,0.0,0.0,0.0,0.25,3.52333450317383,0.125,0.0,1.0
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,1.0,0.0,0.0,0.240013897418976,2.39094519615173,0.0,0.0,0.0,9.09090900421143,-0.0934025794267654,1.4373961687088,0.0,0.0,0.0,0.0,0.0,3.59999990463257,-0.00152873003389686,0.955250024795532,0.0,0.0,0.0,1.9753086566925,-0.0877346470952034,0.37660425901413,251.029998779297,0.0,0.0835103020071983,0.0,0.196714133024216,0.0161374304443598,91.0,2.0,0.0188940335065126,0.0,0.047560453414917,0.0,0.0,0.0,1.0,0.0,146.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0555555559694767,0.0,2.0,0.0,0.205950379371643,3.53277564048767,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.385937005281448,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0485843904316425,0.25,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.665795087814331,0.0,0.25,12.4944448471069,1.43721640110016,11.8306474685669,0.0,0.0,0.0,521.010314941406,3.56158328056335,16.5502986907959,0.0,0.0,579.749267578125,0.0,0.0,16.6610164642334,0.0,1.0,13.4082860946655,1.0,0.0,762.898803710938,0.5,1.0,0.0,0.0,0.0,679.174926757812,0.0,0.0,2.0,15.0,0.0,383.581726074219,0.0,0.0,1.0,0.0,0.603042721748352,0.0,56.9099998474121,0.768009126186371,0.0,0.0,0.0,0.0,0.0,0.0,8.43072128295898,0.667647838592529,0.0,0.0,0.896162390708923,5.14706563949585,52.0,0.0,0.0,0.0,0.0,4.60324668884277,0.0,0.19245009124279,3.48151588439941,0.333333343267441,0.0,0.0,1.81169605255127,0.0,3.08074188232422,1.0,4.52174520492554,0.0,3.20645904541016,1.3610360622406,0.0,6.41899108886719,0.0,0.0,0.0,3.24168944358826,0.993793487548828,3.22177743911743,0.157134845852852,0.0,1.0
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,0.566212594509125,1.78681898117065,0.0,0.0,0.0,11.0,-0.290453940629959,0.899325549602509,0.0,0.0,0.0,0.25,0.0,6.69421482086182,0.0839902088046074,0.541888475418091,0.0,0.0,1.41421353816986,6.40000009536743,-0.320293962955475,0.185395404696465,374.040008544922,0.0,0.400587230920792,3.0,0.0980647280812263,0.0,118.0,0.0,0.0294627826660872,0.0,0.0,0.0,0.0,0.0,1.0,0.0,184.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.61138242483139,0.0,0.125,14.0978765487671,1.97590124607086,11.9925518035889,0.0,0.0,0.0,339.465759277344,1.03279554843903,14.5414896011353,0.0,0.0,334.060577392578,0.0,0.0,11.9925518035889,0.0,0.0,13.7620601654053,0.0,0.0,353.468536376953,0.5,2.0,0.0,0.0,0.0,310.671905517578,0.0,0.0,4.0,10.0,0.0,275.556518554688,0.0,0.0,0.0,0.0,0.142258897423744,0.0,52.5999984741211,0.173112526535988,0.0,0.0,0.0,0.0,0.0,2.0,8.69023418426514,0.0976081639528275,0.0,0.0,0.577350258827209,5.20190715789795,42.0,0.0,0.0,0.0,0.0,4.02339601516724,0.0,0.0,2.36768674850464,0.793700516223907,0.0,0.0,0.741581618785858,0.0,1.90818750858307,0.0,3.0,0.0,1.21298611164093,0.638071179389954,0.0,6.75431346893311,0.0,0.0,0.0,0.922589004039764,0.461294502019882,3.51516723632812,0.117851130664349,0.0,0.0
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,,0.0,0.187801614403725,3.38711333274841,0.0,,,9.09090900421143,-0.0110658500343561,2.63020372390747,0.0,,,0.0,,3.1640625,-0.0858092233538628,1.46405327320099,0.0,0.0,0.0,1.60000002384186,-0.0311210956424475,0.698326647281647,59.0499992370605,0.0,-0.00578688457608223,0.0,0.331065982580185,0.0180421955883503,89.0,0.0,0.0646923407912254,0.0,0.0899004265666008,0.0,0.0,0.0,0.666666686534882,0.0,140.0,0.0,0.0,,0.0,0.0,0.0,0.0453609228134155,,6.0,,0.226804599165916,6.08364343643188,0.0,0.0,0.0,0.0,,5.0,0.0,,4.45943164825439,,0.0,,0.666701912879944,0.0,,,0.0,,0.0,0.0,0.0,,,0.241435110569,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.563567996025085,0.0,0.0,42.6254844665527,0.0,19.1390419006348,0.0,0.0,0.0,811.440490722656,0.0,32.2780838012695,,0.0,921.857727050781,0.0,,54.5675621032715,,0.0,43.2092895507812,1.0,0.0,1244.58850097656,0.400000005960464,0.0,0.0,,,1129.6298828125,0.0,0.0,0.0,17.0,,508.041900634766,,,0.0,,1.61306118965149,,20.2299995422363,1.93038213253021,0.0,,,0.0,0.0,0.0,8.59385776519775,2.25873851776123,0.0,,1.04875481128693,5.03658103942871,54.0,,,0.0,0.0,4.76762008666992,,0.494387745857239,4.19739627838135,0.0,,0.0,2.88704609870911,,2.53098058700562,0.0,3.04182171821594,,3.69016051292419,1.52339267730713,0.0,8.06013774871826,0.0,,,5.03910875320435,0.753461480140686,4.06874370574951,0.181443691253662,,1.0
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,,0.0,0.157955780625343,3.47815752029419,0.0,,,12.0714282989502,-0.0744699761271477,2.14671945571899,0.0,,,0.0,,7.3125,-0.00885760132223368,1.28291130065918,0.0,0.0,0.0,5.48096895217896,0.00143634167034179,0.800253391265869,907.02001953125,0.0,-0.0259724296629429,5.0,0.359622985124588,0.0277777779847383,233.0,0.0,0.191149234771729,0.0,0.027377737686038,0.0,0.0,0.0,0.833333313465118,0.0,385.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.142258897423744,0.333333343267441,4.0,0.0,,0.0,,2.0,0.0,,4.80735492706299,,1.0,,0.164266422390938,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.97898268699646,0.0,0.0,15.1344566345215,2.04400444030762,14.8303689956665,0.0,,0.0,687.497192382812,0.239045724272728,17.3286457061768,,0.0,716.25244140625,0.0,,15.3286466598511,,0.0,10.8303689956665,4.0,,812.500793457031,0.454545468091965,0.0,0.0,,,700.07470703125,,,2.0,14.0,,499.203460693359,,,,,0.237791046500206,,35.25,0.239170983433723,0.0,,,0.0,0.0,,10.2257680892944,0.245989620685577,0.0,,0.492799282073975,6.8256983757019,60.0,,,0.0,0.0,5.32878637313843,,0.0,3.85135436058044,11.0447807312012,,0.0,0.841260969638824,,2.65435647964478,,6.27247476577759,,0.95495480298996,2.11682486534119,,8.83053398132324,0.0,,,1.23672640323639,1.1727306842804,5.30994844436646,0.644144058227539,,
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,,0.0,0.116519190371037,2.72816705703735,0.0,,,9.55102062225342,-0.0512294694781303,1.72211253643036,0.0,,,0.0,,5.02422142028809,-0.018239164724946,1.11315596103668,0.0,0.0,0.0,3.0,0.00758837070316076,0.711324274539948,420.010009765625,0.0,0.00316379801370203,0.0,0.233821958303452,0.0641500279307365,174.0,0.0,0.130945697426796,0.0,0.0261891391128302,0.0,0.0,0.0,1.0,0.0,264.0,0.0,0.0,,0.0,0.0,0.0,0.20412415266037,,12.0,,0.144337564706802,0.5,0.0,0.0,,0.0,,2.0,0.0,,4.70043992996216,,0.0,,0.136082768440247,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.781428396701813,0.0,0.0,13.7744693756104,0.0,14.6641836166382,0.0,,0.0,675.89208984375,0.0,18.3283672332764,,0.0,741.601379394531,0.0,,15.3283681869507,,0.0,10.6641836166382,10.0,0.0,903.987609863281,0.5,0.0,0.0,,,754.658752441406,0.0,0.0,0.0,14.0,,536.088928222656,,,0.0,,0.225176215171814,,9.22999954223633,0.293217599391937,0.0,,,0.0,0.0,,8.93287467956543,0.297540485858917,0.0,,0.40824830532074,6.44948959350586,62.0,,,0.0,0.0,5.24377393722534,,0.0,4.11615657806396,13.9952611923218,,0.0,0.813052535057068,,3.31708836555481,0.0,8.07939052581787,,1.27903914451599,2.63299322128296,0.0,7.18175077438354,0.0,,,1.57908487319946,1.23148417472839,4.22961568832397,0.833333313465118,,
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,0.0,0.0,0.214923158288002,2.84848475456238,0.0,0.0,0.0,11.0,-0.170691668987274,1.74683237075806,0.0,0.0,0.0,0.0,0.0,8.10000038146973,0.102688163518906,0.939621388912201,0.0,0.0,0.0,6.40000009536743,-0.0304331202059984,0.638830482959747,731.02001953125,0.0,-0.00828574597835541,6.0,0.288551181554794,0.0,116.0,0.0,0.111803397536278,0.0,0.0,0.0,0.0,0.0,1.0,0.0,188.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.597459673881531,0.0,0.125,12.1344566345215,4.01203870773315,10.8306474685669,0.0,0.0,0.0,486.927520751953,0.0,10.8858366012573,0.0,0.0,479.509063720703,0.0,0.0,10.9965543746948,0.0,0.0,9.99655437469482,0.0,0.0,485.759246826172,0.5,0.0,0.0,0.0,0.0,451.659790039062,0.0,0.0,4.0,10.0,0.0,376.435211181641,0.0,0.0,0.0,0.0,0.235278815031052,0.0,20.3099994659424,0.268184781074524,0.0,0.0,0.0,1.0,0.0,0.0,8.52709770202637,0.273091167211533,0.0,0.0,0.20412415266037,5.34606504440308,40.0,0.0,0.0,0.0,0.0,3.55873084068298,0.0,0.0,2.509202003479,8.17888736724854,0.0,0.0,0.492799282073975,0.0,1.53818440437317,0.0,0.0,0.0,0.594861328601837,1.07014954090118,1.0,7.675452709198,0.0,0.0,0.0,0.55258584022522,0.564968049526215,4.54057025909424,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,0.0,0.0,0.408514052629471,4.52157688140869,0.0,0.0,0.0,14.0625,-0.299252420663834,3.01117062568665,0.0,0.0,0.0,0.75,0.0,5.55765581130981,0.287437975406647,1.77189135551453,0.0,0.0,0.0,3.02972650527954,-0.339144915342331,1.13936233520508,916.049987792969,0.0,0.154185548424721,3.0,0.693178296089172,0.0125000001862645,186.0,0.0,0.138148695230484,0.0,0.0339611135423183,1.0,0.0,0.0,1.0,0.0,418.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0481125228106976,0.0,0.0,0.0,0.212378948926926,1.98270320892334,3.0,2.30940103530884,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.975849807262421,0.0,0.0,0.0,0.0,0.0,0.0625,0.0,0.0,0.0,0.0,0.120710678398609,0.0,0.0,3.0,0.025000000372529,0.0,3.0,0.0,0.0,0.0,0.0,0.674463391304016,0.0,0.721124768257141,19.0433826446533,3.20689177513123,17.6610164642334,1.0,0.0,0.0,929.873413085938,3.23092126846313,26.570405960083,0.0,0.0,1059.33142089844,0.944940805435181,0.0,30.3180313110352,0.0,0.0,27.7555408477783,0.0,0.0,1469.98852539062,0.5,2.0,0.0,0.0,0.0,1524.26782226562,0.0,2.0,3.0,26.0,0.0,1117.29040527344,0.0,0.0,0.0,0.0,1.68842089176178,0.0,82.25,1.95856809616089,0.5,0.0,0.0,0.0,0.0,0.0,12.3449354171753,1.74079990386963,0.0,0.0,1.62954914569855,7.41955661773682,78.0,0.0,0.0,0.0833333358168602,0.0,6.89791011810303,0.0,0.537457466125488,5.3201150894165,1.65096366405487,0.0,0.117851130664349,3.66228413581848,0.0,4.18235349655151,0.0,4.6288104057312,0.0,5.82971620559692,2.53088140487671,0.0,9.89577293395996,2.38110160827637,0.0,0.0,6.42111015319824,1.98396909236908,5.52292728424072,0.504473328590393,0.0,2.0
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,,0.0,0.0980260223150253,1.71463215351105,0.0,,,7.11111116409302,-0.0554384179413319,1.04722607135773,0.0,,,0.0,,3.23966932296753,0.00853497348725796,0.596021771430969,0.0,0.0,0.0,2.0,-0.00204255152493715,0.339151322841644,184.020004272461,0.0,-6.61789745208807e-05,0.0,0.0846979916095734,0.0320750139653683,69.0,1.0,0.030381890013814,0.0,0.0160375069826841,0.0,0.0,0.0,0.666666686534882,0.0,88.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0589255653321743,1.0,0.0,0.0,,0.0,,1.0,0.0,,4.16992521286011,,0.0,,0.139235034584999,0.0,,,0.0,,0.0,,0.0,,,0.0186339002102613,0.0,0.0,1.0,0.0,0.0,0.0,,,,,0.609924972057343,,0.0,10.1344566345215,0.0,9.49827766418457,0.0,,0.0,404.672241210938,0.0,12.0517435073853,,0.0,432.809356689453,0.0,,9.99655437469482,,0.0,5.99655437469482,5.0,,511.568756103516,0.400000005960464,1.0,0.0,,,389.013366699219,,,0.0,9.0,,178.080841064453,,,,,0.239709228277206,,44.0800018310547,0.211746796965599,0.0,,,0.0,,,6.69023466110229,0.159806162118912,0.0,,0.5,4.30453062057495,40.0,,,0.0,0.0,3.6421070098877,,0.16666667163372,2.59263896942139,6.08364343643188,,0.0,1.04044008255005,,1.80083346366882,,4.74510288238525,,1.05473780632019,1.25044357776642,,4.83396482467651,0.0,,,1.04044008255005,0.451184451580048,2.63429045677185,0.235702261328697,,
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,0.0211567878723145,4.90007734298706,0.0,0.0,0.0,8.0,0.0001715820399113,2.96936440467834,0.0,0.0,0.0,0.0,0.0,3.9375,-0.0134859783574939,1.49812734127045,0.0,0.0,0.0,7.19999980926514,-0.000799812085460871,1.49812734127045,385.019989013672,0.0,0.00290758442133665,0.0,0.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,74.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.22398006916046,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.720121324062347,0.0,1.62865054607391,20.2555065155029,0.0,16.4673233032227,2.0,0.0,0.0,641.813232421875,4.0,18.0187110900879,0.0,0.0,626.6025390625,0.0,0.0,11.6791410446167,0.0,0.0,4.0,0.0,0.0,624.65625,0.400000005960464,0.0,0.0,0.0,0.0,409.367797851562,0.0,0.0,4.0,5.0,0.0,290.205688476562,0.0,0.0,0.0,0.0,1.29741632938385,0.0,50.5999984741211,0.749063670635223,0.0,0.0,0.0,0.0,0.0,0.0,6.56891393661499,1.49812734127045,0.0,0.0,0.816496610641479,3.62589764595032,30.0,0.0,0.0,0.0,0.0,3.3650438785553,0.0,0.0,1.32136726379395,0.0,2.0,0.0,0.577350258827209,0.0,0.666666686534882,0.0,0.0,0.0,0.333333343267441,0.666666686534882,0.0,7.27469635009766,0.0,0.0,0.0,0.666666686534882,0.0,4.6569766998291,0.0,0.0,0.0
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,1.0,,0.0,0.0959816724061966,1.92672479152679,0.0,,,7.11111116409302,-0.0282039176672697,1.26551902294159,0.0,,,0.0,,3.23966932296753,-0.0172173585742712,0.69834315776825,0.0,0.0,0.0,1.70414197444916,0.00482364930212498,0.362319260835648,184.009994506836,0.0,-0.00746761634945869,0.0,0.106514222919941,0.0277777779847383,67.0,2.0,0.0263114888221025,0.0,0.0416666679084301,0.0,0.0,0.0,0.666666686534882,0.0,86.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.142258897423744,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.16992521286011,,0.0,,0.216506347060204,0.0,,,0.0,,0.0,,0.0,,,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.666839718818665,0.0,0.0,9.35998821258545,1.70639371871948,9.16618537902832,0.0,,0.0,417.618835449219,1.41421353816986,11.1661853790283,,0.0,450.041473388672,0.0,,10.3323707580566,,1.0,5.4985556602478,4.0,,544.014892578125,0.400000005960464,0.0,0.0,,,429.316986083984,,,1.0,10.0,,162.610809326172,,,,,0.426612436771393,,23.7900009155273,0.401657193899155,0.0,,,0.0,,,6.69023466110229,0.321676075458527,0.0,,0.402368932962418,4.3425350189209,40.0,,,0.0,0.0,3.43006896972656,,0.117851130664349,2.81349611282349,5.08567523956299,,0.0,1.06903564929962,,1.99955224990845,,5.67623996734619,,1.40829122066498,1.20977282524109,,5.25661468505859,0.0,,,1.30473780632019,0.469913214445114,2.8009569644928,0.176776692271233,,
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,,0.0,0.147763907909393,1.54006576538086,0.0,,,8.0,-0.063737653195858,0.779219269752502,0.0,,,0.16666667163372,,5.14285707473755,0.0357097610831261,0.340360075235367,0.0,0.0,0.0,5.0,-0.0688305199146271,0.131200969219208,233.039993286133,0.0,0.0510735474526882,3.0,0.0129099441692233,0.0,63.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,76.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,,0.0,,0.0,0.0,,4.0,,0.0,,0.141421362757683,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.611351072788239,0.0,0.0,10.2689142227173,1.04004192352295,8.57791614532471,0.0,,0.0,237.010757446289,0.0,8.38411331176758,,0.0,226.8486328125,0.0,,7.32864665985107,,0.0,5.0517430305481,0.0,,218.666793823242,0.5,0.0,0.0,,,164.978500366211,,,2.0,6.0,,101.099388122559,,,,,0.157735019922256,,52.9000015258789,0.111535504460335,0.0,,,0.0,0.0,,6.40577745437622,0.0604902915656567,1.0,,0.288675129413605,3.80806040763855,28.0,,,0.0,0.0,2.65564846992493,,0.0,1.74740028381348,2.38110160827637,,0.0,0.492799282073975,,0.75670999288559,,0.0,,0.348461717367172,0.492799282073975,,4.87120962142944,0.0,,,0.288675129413605,0.144337564706802,2.46224331855774,0.0,,
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.146240457892418,2.22692251205444,0.0,0.0,0.0,4.0,-0.109680347144604,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0365601144731045,0.0,0.0,0.0,0.0,,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.841697573661804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.644046783447266,0.0,0.0,27.1382598876953,0.0,8.85521221160889,1.0,0.0,0.0,177.885971069336,0.0,26.1382598876953,0.0,0.0,151.20263671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,105.975578308105,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.577350258827209,1.73205077648163,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,0.0,0.0,0.0,1.96396100521088,0.0,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,0.0,0.0,0.0777793452143669,1.67462837696075,0.0,0.0,0.0,6.125,-0.0330088958144188,1.08838546276093,0.0,0.0,0.0,0.0,0.0,3.11111116409302,-0.0127048436552286,0.607262790203094,0.0,0.0,0.0,1.79999995231628,0.00502702174708247,0.33952996134758,233.009994506836,0.0,0.00165419722907245,1.0,0.10484915971756,0.0248451996594667,60.0,0.0,0.0351364202797413,0.0,0.0175682101398706,0.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,4.0,0.0,0.0721687823534012,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0912870913743973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.854064106941223,0.0,0.0,8.35998821258545,1.67081260681152,8.33237075805664,0.0,0.0,0.0,350.714263916016,0.5,9.49855613708496,0.0,0.0,363.7353515625,0.0,0.0,7.33237028121948,0.0,0.0,3.0,4.0,0.0,407.6005859375,0.400000005960464,1.0,0.0,0.0,0.0,297.497406005859,0.0,0.0,1.0,7.0,0.0,112.1103515625,0.0,0.0,1.0,0.0,0.19669634103775,0.0,12.8900003433228,0.19669634103775,0.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.131130903959274,0.0,0.0,0.20412415266037,3.9318516254425,34.0,0.0,0.0,0.0,0.0,2.91228413581848,0.0,0.0,2.30209517478943,5.08567523956299,0.0,0.0,0.492799282073975,0.0,1.59538793563843,0.0,3.04182171821594,0.0,0.594861328601837,1.10517168045044,0.0,4.96372127532959,0.0,0.0,0.0,0.492799282073975,0.348461717367172,2.83114099502563,0.144337564706802,0.0,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,0.0,0.126900359988213,1.62993609905243,0.0,0.0,0.0,4.16666650772095,-0.0846203714609146,1.02604758739471,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0128357857465744,0.649519026279449,0.0,0.0,0.0,0.979591846466064,0.00833440199494362,0.144337564706802,226.020004272461,0.0721687823534012,0.0,2.0,0.0,0.0721687823534012,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,26.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.598579823970795,0.0,0.0,6.71997594833374,0.666666686534882,6.66474103927612,1.0,0.0,0.0,240.728927612305,1.0,8.02472877502441,0.0,0.0,249.101669311523,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,279.905395507812,0.333333343267441,0.0,0.0,0.0,0.0,68.8050308227539,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,25.7800006866455,0.216506347060204,0.5,0.0,0.0,0.0,2.0,0.0,4.40577745437622,0.0,0.0,0.0,0.288675129413605,2.8938467502594,26.0,0.0,0.0,0.0,0.0,2.38962864875793,0.0,0.0,1.64384686946869,1.0,0.0,0.0,0.40824830532074,0.0,1.12993609905243,0.0,1.0,0.0,0.433012694120407,0.288675129413605,0.0,3.99156379699707,0.0,0.0,0.0,0.0,0.0,2.36180734634399,0.0,0.0,0.0
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,,0.0,0.543883979320526,4.55974960327148,0.0,,,18.0499992370605,-0.370086222887039,2.79607033729553,0.0,,,0.16666667163372,,10.6875,0.168585374951363,1.55821263790131,0.0,0.0,1.15470051765442,7.02551031112671,-0.0214339457452297,0.951488316059113,1384.0400390625,0.0,0.0123500721529126,6.0,0.520785868167877,0.0277777779847383,400.0,2.0,0.289397418498993,0.0,0.0277777779847383,0.0,0.0,0.0,1.0,0.0,961.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,4.0,,0.0962250456213951,2.94168281555176,4.0,0.0,2.0,0.0,,2.0,0.0,,5.32192802429199,,0.0,,0.25,0.0,,,0.0,,0.0,0.0,0.0,,,0.0277777779847383,0.0,0.16666667163372,2.0,0.0,0.0,2.0,,0.0,,,0.827790975570679,0.0,0.0714285746216774,23.0978755950928,3.50760173797607,21.9925518035889,0.0,0.0,0.0,982.750549316406,1.17348229885101,27.5414905548096,,0.0,1060.421875,0.0,,28.9851036071777,,0.0,26.9851036071777,4.0,0.0,1283.79650878906,0.5,2.0,0.0,,,1281.34143066406,0.0,0.0,4.0,25.0,,1136.38024902344,,,0.0,,0.470791757106781,,52.5999984741211,0.549710690975189,0.0,,,0.0,0.0,2.0,14.7946825027466,0.591486513614655,0.0,,0.804737865924835,9.6850700378418,88.0,,,0.0,0.0,7.632896900177,,0.235702261328697,5.89084339141846,10.2197999954224,,0.0,1.99718797206879,,4.20448064804077,0.0,11.9879331588745,,2.58277082443237,3.15141296386719,0.0,12.1850347518921,0.0,,,3.4168872833252,2.12307548522949,7.12942743301392,1.32686877250671,,0.0
-InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,0.0,,0.0,0.50348836183548,3.90285086631775,0.0,,,17.0,-0.267260909080505,1.39776146411896,0.0,,,0.000134164074552245,,8.16326522827148,0.0627587363123894,0.88006979227066,0.0,0.0,5.98139536123199e-07,10.8512115478516,-0.0235917773097754,0.505882740020752,689.070007324219,0.0,-0.0861884877085686,1.0,0.195860132575035,0.0277777779847383,1935228928.0,0.0,0.0858547315001488,0.0,0.0299263969063759,1.0,0.0,0.0,999.0009765625,0.0,60000002048.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,0.0,,0.131445854902267,1.65096366405487,5.0,0.0,,0.0,,2.0,0.0,,5.08746290206909,,1.0,,0.746997714042664,0.0,,,0.0,,0.0646305605769157,,0.0,,,0.0138888889923692,0.0,0.0,1.0,0.0,0.0,2.0,,,,,,0.0,9.99999971718069e-10,27.36008644104,0.000157717935508117,26.501443862915,0.0,,0.0,744.509521484375,9.30241731111892e-05,26.4227981567383,,0.0,768.106201171875,0.0,,15.9928302764893,,0.0,12.9928302764893,4.0,,949.943603515625,0.999000012874603,1.0,0.0,,,654.343017578125,,,2.0,14.0,,453.390502929688,,,,,0.339063942432404,,115.069999694824,0.398394554853439,0.0,,,0.0,,,13.4746913909912,0.391990125179291,0.0,,2.69104409217834,7.73638200759888,74.0,,,0.5,0.0,7.79781627655029,,0.117851130664349,3.52571153640747,3.92513632774353,,0.0,1.369384765625,,2.68889904022217,,7.27411651611328,,1.85713529586792,1.85662066936493,,10.0411748886108,0.0,,,2.37660932540894,0.889695107936859,5.72695827484131,0.523541152477264,,
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,0.0,0.0,0.372097313404083,1.6398561000824,0.0,0.0,0.0,9.0,-0.21013705432415,0.672905206680298,0.0,0.0,0.0,0.200000002980232,0.0,4.83950614929199,0.0149889225140214,0.261541068553925,0.0,0.0,0.816496610641479,4.5,0.0649631768465042,0.128571107983589,252.029998779297,0.0,-0.103431798517704,2.0,0.0389592051506042,0.0,74.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,102.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.16992521286011,0.0,0.0,0.0,0.218443363904953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0294627826660872,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.846005201339722,0.0,0.5,11.3234071731567,0.894427180290222,9.32836818695068,0.0,0.0,0.0,299.128326416016,2.82842707633972,11.1028366088867,0.0,0.0,292.724914550781,0.0,0.0,10.434928894043,0.0,0.0,5.66418409347534,0.0,0.0,309.056488037109,0.5,2.0,0.0,0.0,0.0,248.277450561523,0.0,0.0,3.0,8.0,0.0,154.773468017578,0.0,0.0,0.0,0.0,0.244929805397987,0.0,46.5299987792969,0.122160486876965,0.0,0.0,0.0,0.0,0.0,1.0,7.27602100372314,0.10179939866066,0.0,0.0,0.569035589694977,4.180739402771,34.0,0.0,0.0,0.0,0.0,3.36352944374084,0.0,0.235702261328697,2.15109062194824,1.0,0.0,0.0,1.20710682868958,0.0,0.859432756900787,0.0,1.3731781244278,0.0,0.617851138114929,0.557677507400513,0.0,5.38503074645996,0.0,0.0,0.0,0.638071179389954,0.235702261328697,2.61670446395874,0.0,0.0,1.0
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.0532336235046387,4.88864755630493,0.0,0.0,0.0,10.0,-0.0292586721479893,3.20679569244385,0.0,0.0,0.0,0.0,0.0,9.0,0.00104014680255204,2.09077024459839,0.0,0.0,0.0,9.14285755157471,0.00268669822253287,1.42038512229919,639.02001953125,0.0,-0.0143933882936835,6.0,0.963342785835266,0.0,122.0,0.0,0.717830061912537,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.646602988243103,0.0,0.111111111938953,22.2555065155029,3.18138217926025,15.6791410446167,0.0,0.0,0.0,673.006164550781,0.0,14.6791410446167,0.0,0.0,631.079833984375,0.0,0.0,10.3395700454712,0.0,0.0,9.33957004547119,0.0,0.0,562.360290527344,0.444444447755814,0.0,0.0,0.0,0.0,487.37744140625,0.0,0.0,6.0,7.0,0.0,404.331207275391,0.0,0.0,0.0,0.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,5.8963303565979,2.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.728553414344788,0.0,8.69213008880615,0.0,0.0,0.0,0.0,0.426776707172394,6.37831497192383,0.239276692271233,0.0,0.0
-InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,,0.0,0.325040847063065,3.47915863990784,0.0,,,13.4320983886719,-0.166677996516228,2.19545602798462,0.0,,,0.25,,6.25,0.0722829103469849,1.37183475494385,0.0,0.0,0.70710676908493,3.72889423370361,-0.142746403813362,0.831392526626587,569.039978027344,0.0,0.108116984367371,0.0,0.344313681125641,0.0561312772333622,272.0,1.0,0.145296826958656,0.0,0.0497698783874512,0.0,0.0,0.0,1.0,0.0,546.0,0.0,0.0,,0.0,0.0,0.0,0.170103460550308,,11.0,,0.24753525853157,4.13085174560547,0.0,0.0,,0.0,,4.0,0.0,,5.08746290206909,,1.0,,0.342651605606079,0.0,,,0.0,,0.0,0.0,0.0,,,0.0306620299816132,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.957295298576355,0.0,0.0,19.6833953857422,0.0,19.4945526123047,0.0,,0.0,899.480651855469,0.0,27.0993919372559,,0.0,1013.64093017578,0.0,,26.6532897949219,,0.0,23.9253253936768,8.0,,1318.89196777344,0.5,1.0,0.0,,,1218.22229003906,,0.0,0.0,23.0,,934.036437988281,,,0.0,,0.558330416679382,,72.5500030517578,0.63447767496109,0.0,,,0.0,0.0,,12.2507123947144,0.625299274921417,0.0,,1.10028660297394,8.16470336914062,84.0,,,0.0,0.0,7.27638483047485,,0.19245009124279,5.65861988067627,8.131911277771,,0.0,2.21582221984863,,4.65758228302002,0.0,12.2879676818848,,3.52377390861511,3.21585988998413,,8.95986270904541,0.0,,,4.234046459198,2.0134756565094,5.02337169647217,0.991127252578735,,
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,,0.0,0.054429791867733,1.78648662567139,0.0,,,6.125,-0.0200992170721292,1.11545419692993,0.0,,,0.0,,2.51999998092651,-0.00167577096726745,0.563420534133911,,0.0,0.0,1.48760330677032,-0.00554914213716984,0.316696524620056,200.009994506836,0.0,0.00010923503577942,0.0,0.0804007574915886,0.0277777779847383,54.0,1.0,0.0124225998297334,0.0,0.0402003787457943,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,,,0.208887293934822,0.0,,,0.0,,0.0,,0.0,,,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.53273618221283,,0.0,8.77446937561035,1.3731781244278,8.33209228515625,0.0,,0.0,353.765655517578,1.41421353816986,10.6641836166382,,0.0,375.984771728516,0.0,,8.99627590179443,,0.0,2.33209204673767,4.0,,449.103363037109,0.25,0.0,0.0,,,320.611419677734,,,1.0,8.0,,70.842643737793,,,,,0.370301723480225,,20.2299995422363,0.283422887325287,0.0,,,0.0,,,5.98312759399414,0.246867805719376,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,,4.29827976226807,,1.04044008255005,1.02437734603882,,4.75661468505859,0.0,,,1.13807117938995,0.333333343267441,2.5509569644928,0.0833333358168602,,
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,,0.0,0.00121112167835236,2.94270539283752,0.0,,,9.09090900421143,-0.000284783745883033,1.911829829216,0.0,,,0.0,,5.625,-0.000266181479673833,1.22380137443542,0.0,0.0,0.0,3.78698229789734,-4.99246998515446e-05,0.754431247711182,619.0,0.0,-4.46508829554659e-06,4.0,0.396628767251968,0.0320750139653683,135.0,1.0,0.202804580330849,0.0,0.0226804614067078,0.0,0.0,0.0,1.0,0.0,182.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,5.0,,0.0721687823534012,0.0,4.0,0.0,,0.0,,1.0,0.0,,4.45943164825439,,0.0,,0.117851130664349,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,,,,0.789405584335327,0.0,0.0,11.0,2.186856508255,11.0,0.0,,0.0,567.954345703125,0.200000002980232,12.0,,0.0,588.853271484375,0.0,,10.0,,0.0,7.0,5.0,,651.755249023438,0.5,0.0,0.0,,,538.91259765625,,,1.0,10.0,,363.178253173828,,,,,0.219416096806526,,0.0,0.273001730442047,0.0,,,0.0,0.0,,7.94131135940552,0.2559854388237,0.0,,0.20412415266037,5.43185186386108,46.0,,,0.0,0.0,3.99981784820557,,0.0,2.94067072868347,13.4157161712646,,0.0,0.433012694120407,,2.15882754325867,,4.79707670211792,,0.61237245798111,1.57320654392242,,7.21517848968506,0.0,,,0.649519026279449,0.781474411487579,4.47134399414062,0.450523793697357,,
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.134521722793579,2.41960763931274,0.0,0.0,0.0,6.0,-0.0448405742645264,1.28571426868439,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.0672608613967896,0.0,0.0,0.0,0.0,3.0,0.0448405742645264,0.0,5.03999996185303,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.642857134342194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.413265317678452,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.594177007675171,0.0,0.0,36.8510131835938,0.0,12.8069496154785,0.0,0.0,0.0,374.542022705078,0.0,29.2324562072754,0.0,0.0,360.666381835938,0.0,0.0,34.8510131835938,0.0,0.0,0.0,0.0,0.0,356.131713867188,0.333333343267441,2.0,0.0,0.0,0.0,182.736328125,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,0.666666686534882,2.64273452758789,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.53557348251343,0.0,0.0,0.0,0.0,0.0,2.51778674125671,0.0,0.0,0.0
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,,0.0,0.0304300915449858,2.46722674369812,0.0,,,6.125,-0.00926522258669138,1.39867055416107,0.0,,,0.0,,2.51999998092651,-0.00133987504523247,0.72711306810379,0.0,0.0,0.0,1.79999995231628,-0.000647097884211689,0.600186705589294,140.020004272461,0.0,-0.013874351978302,0.0,0.141183957457542,0.0277777779847383,58.0,0.0,0.0,0.0,0.0705919787287712,0.0,0.0,0.0,0.666666686534882,0.0,62.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.0,,1.0,,0.423551887273788,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.585274994373322,0.0,0.0,51.6180801391602,0.0,13.8188610076904,0.0,,0.0,476.743927001953,0.0,21.6377220153809,,0.0,503.273559570312,0.0,,18.6377220153809,,0.0,7.81886053085327,4.0,,590.605407714844,0.400000005960464,0.0,0.0,,,393.721466064453,,,0.0,7.0,,108.16357421875,,,,,0.489075571298599,,26.0200004577637,0.385721743106842,0.0,,,0.0,,,5.98312759399414,0.500585794448853,0.0,,0.577350258827209,3.78769373893738,36.0,,,0.0,0.0,3.3650438785553,,0.0,2.30453038215637,3.30192732810974,,0.0,0.816496610641479,,1.4267463684082,,5.65685415267944,,0.760079681873322,1.30473780632019,,5.85071229934692,0.0,,,1.13807117938995,0.333333343267441,3.09202289581299,0.0,,
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,,0.0,1.23233139514923,14.9883308410645,0.0,,,45.5253982543945,-0.46342945098877,10.0272760391235,0.0,,,8.25507259368896,,17.40234375,0.0164154507219791,6.92884492874146,,0.0,0.0,10.3834991455078,-0.176460549235344,4.94587659835815,4145.240234375,0.0,-0.164927661418915,0.0,3.09932851791382,0.133306607604027,2568.0,6.0,2.0746283531189,0.0,0.261664479970932,0.0,0.0,0.0,0.928571403026581,0.0,16298.0,0.0,0.0,,0.0,0.0,0.0,0.368499606847763,,26.0,,0.840221405029297,22.3068714141846,0.0,0.0,,0.0,,12.0,0.0,,6.80735492706299,,,,2.72568845748901,0.0,,,0.0,,0.129261121153831,,0.0476190485060215,,,0.50225442647934,0.868474066257477,0.0,6.0,0.0402007550001144,0.0,0.0,,,,,0.928615927696228,,0.0,93.5135040283203,0.0,100.737205505371,0.0,,0.0,4985.09033203125,0.0,126.62434387207,,0.0,5991.9560546875,0.0,,136.310974121094,,0.0,149.746063232422,12.0,,9014.8896484375,0.481481492519379,0.0,0.0,,,9727.431640625,,,0.0,104.0,,9141.396484375,,,,,4.51727199554443,,385.959991455078,5.56634616851807,1.29482793807983,,,2.0,,,41.1202278137207,6.85058641433716,0.0,,8.41408634185791,25.9287281036377,314.0,,,1.15470051765442,0.0,27.8768310546875,,2.30637145042419,20.5421104431152,14.0841579437256,,0.524377405643463,13.3479280471802,,17.1729431152344,,38.9521408081055,,19.8298664093018,14.6905727386475,,29.471809387207,0.0,,,29.8652935028076,10.4820117950439,18.3541851043701,8.99185466766357,,
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,0.0,0.279083609580994,2.41096806526184,0.0,0.0,0.0,10.0,-0.215917870402336,1.40790450572968,0.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0902719870209694,0.294998288154602,0.0,0.0,0.5,5.53086423873901,0.0347242802381516,0.167138949036598,271.049987792969,0.0,-0.0830821320414543,0.0,0.0954124182462692,0.0,96.0,0.0,0.025000000372529,0.0,0.0,0.0,0.0,0.0,0.75,0.0,141.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.314686119556427,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.864321172237396,0.0,0.598408460617065,18.3966674804688,0.0,14.0557765960693,0.0,0.0,0.0,450.91650390625,2.21041893959045,16.3291130065918,0.0,0.0,435.928314208984,0.0,0.0,13.6323146820068,0.0,0.0,8.66633987426758,0.0,0.0,451.004272460938,0.428571432828903,1.0,0.0,0.0,0.0,377.007293701172,0.0,2.0,1.0,9.0,0.0,265.070159912109,0.0,0.0,0.0,0.0,0.444746911525726,0.0,79.4800033569336,0.195091232657433,0.333333343267441,0.0,0.0,0.0,0.0,1.0,7.98312759399414,0.135339453816414,0.0,0.0,0.577350258827209,4.70190715789795,38.0,0.0,0.0,0.0,0.0,3.60419034957886,0.0,0.0,2.54611206054688,0.0,1.0,0.0,0.985598564147949,0.0,0.977283895015717,0.0,0.0,0.0,0.643950521945953,0.721404492855072,0.0,6.97463417053223,0.0,0.0,0.0,0.638071179389954,0.402368932962418,3.84184956550598,0.0833333358168602,0.0,1.0
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,,0.0,0.0829566419124603,2.72997641563416,0.0,,,8.10000038146973,-0.0558863766491413,1.55036914348602,0.0,,,0.0,,3.40828394889832,0.00952425319701433,0.842905879020691,,0.0,0.0,2.28571438789368,0.00554840033873916,0.52953165769577,439.010009765625,0.0,0.0053316680714488,0.0,0.315538257360458,0.0277777779847383,88.0,1.0,0.0496903993189335,0.0,0.0402003787457943,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,5.0,,0.131445854902267,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.464809060096741,0.0,,,0.0,,0.0,,0.0,,,0.0745356008410454,0.0,0.0,0.0,0.0,0.0,3.0,,,,,0.789568305015564,,0.721124768257141,10.3599882125854,3.88832259178162,10.498556137085,0.0,,0.0,538.196472167969,2.21041893959045,13.3323707580566,,0.0,578.507629394531,0.0,,11.3323707580566,,0.0,6.16618537902832,4.0,,718.280822753906,0.5,0.0,0.0,,,578.649108886719,,,1.0,11.0,,291.777465820312,,,,,0.685786485671997,,3.24000000953674,0.540862739086151,0.0,,,0.0,,,7.56047773361206,0.493535995483398,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.26396894454956,,0.16666667163372,3.00332260131836,3.30192732810974,,0.0,1.44868838787079,,1.95252978801727,,5.65685415267944,,1.40419375896454,1.44913530349731,,6.75661468505859,0.0,,,1.49826681613922,0.919957399368286,3.43940114974976,0.19245009124279,,
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,0.20918470621109,2.99647283554077,0.0,0.0,0.0,6.0,-0.0697282329201698,1.71428573131561,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.104592353105545,0.0,0.0,0.0,0.0,3.0,0.0697282329201698,0.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.551020383834839,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.592591524124146,0.0,0.0,36.8510131835938,0.0,12.8069496154785,2.0,0.0,0.0,362.415679931641,0.0,29.2324562072754,0.0,0.0,350.808044433594,0.0,0.0,34.8510131835938,0.0,0.0,0.0,0.0,0.0,342.378082275391,0.333333343267441,0.0,0.0,0.0,0.0,172.777877807617,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.94381725788116,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,0.666666686534882,2.64273452758789,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.0,0.0,0.0,0.0,2.95194792747498,0.0,0.0,0.0
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,0.0,0.0,0.0027289274148643,2.56891417503357,0.0,0.0,0.0,10.0,-0.000875590892974287,1.56649661064148,0.0,0.0,0.0,0.0,0.0,9.0,-0.000432746193837374,0.930903673171997,0.0,0.0,0.0,9.14285755157471,-1.97048047994031e-05,0.53324830532074,639.0,0.0,0.000203709350898862,6.0,0.288675129413605,0.0,122.0,0.0,0.143728733062744,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.0,165.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.861717104911804,0.0,0.111111111938953,10.0,4.25040102005005,9.0,0.0,0.0,0.0,458.653198242188,0.0,8.0,0.0,0.0,429.878112792969,0.0,0.0,7.0,0.0,0.0,6.0,0.0,0.0,385.908111572266,0.444444447755814,2.0,0.0,0.0,0.0,333.450714111328,0.0,0.0,0.0,7.0,0.0,278.591125488281,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.65685415267944,0.0,0.0,0.0,0.0,4.91421365737915,34.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,0.0,1.95710682868958,11.2405834197998,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.728553414344788,0.0,6.81155490875244,0.0,0.0,0.0,0.0,0.426776707172394,4.13299322128296,0.239276692271233,0.0,0.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,,0.0,0.0881220549345016,1.85861170291901,0.0,,,6.125,-0.0187772326171398,1.17206525802612,0.0,,,0.0,,2.51999998092651,-0.0415751188993454,0.587462186813354,0.0,0.0,0.0,1.48760330677032,0.0168833639472723,0.330576986074448,113.019996643066,0.0,-0.000592038268223405,0.0,0.087839275598526,0.0277777779847383,54.0,0.0,0.0140859046950936,0.0,0.043919637799263,0.0,0.0,0.0,0.333333343267441,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.16666667163372,1.0,0.0,0.0,,0.0,,2.0,0.0,,4.0,,0.0,,0.228213146328926,0.0,,,0.0,,0.0,,0.0,,,0.0422577112913132,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.455071121454239,0.0,0.0,16.4872226715088,0.0,10.2838296890259,0.0,,0.0,384.353973388672,0.0,14.5676584243774,,0.0,410.83740234375,0.0,,15.49964427948,,0.0,4.28382921218872,4.0,,487.641052246094,0.25,0.0,0.0,,,343.093627929688,,,0.0,8.0,,74.1790618896484,,,,,0.409902840852737,,20.2299995422363,0.312728554010391,0.0,,,0.0,0.0,,5.98312759399414,0.273268550634384,0.0,,0.471404522657394,3.80453038215637,36.0,,,0.0,0.0,3.23902487754822,,0.16666667163372,2.54033637046814,3.96540641784668,,0.0,1.13807117938995,,1.50166130065918,,4.29827976226807,,1.04044008255005,1.02437734603882,,4.89050817489624,0.0,,,1.13807117938995,0.333333343267441,2.61790370941162,0.0833333358168602,,
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,,0.0,0.399866342544556,2.2410728931427,0.0,,,10.0833330154419,-0.233165442943573,1.35003697872162,0.0,,,0.0,,3.80622839927673,0.0451923012733459,0.788302361965179,0.0,0.0,0.0,2.77777767181396,0.0262911561876535,0.478713005781174,157.039993286133,0.0,0.0585079379379749,0.0,0.170264527201653,0.0277777779847383,112.0,2.0,0.0660102441906929,0.0,0.0299263969063759,0.0,0.0,0.0,1.0,0.0,193.0,0.0,0.0,,0.0,0.0,1.0,0.0833333358168602,,4.0,,0.100592233240604,0.5,0.0,1.15470051765442,,0.0,,2.0,0.0,,4.58496236801147,,0.0,,0.313698709011078,0.0,,,0.0,,0.0134987309575081,,0.0,,,0.0357142873108387,0.0,0.0,0.0,0.00449957698583603,0.0,0.0,,,,,0.829923629760742,0.0,0.0,17.2806015014648,0.0,14.077446937561,0.0,,0.0,443.977172851562,0.0,23.5835800170898,,0.0,497.384246826172,0.0,,19.1548938751221,,0.0,15.1548948287964,4.0,,641.18896484375,0.5,1.0,0.0,,,540.891540527344,,,1.0,15.0,,327.374328613281,,,,,0.450940012931824,,17.0699996948242,0.437986493110657,0.0,,,1.0,0.0,,9.19023418426514,0.421984702348709,0.0,,1.71448707580566,5.53702354431152,58.0,,,0.288675129413605,0.0,5.50382852554321,,0.433012694120407,3.58490467071533,4.94145393371582,,0.144337564706802,2.30946588516235,,2.4483540058136,,6.26120090484619,,2.58978915214539,1.93622601032257,,5.92889308929443,1.74706780910492,,,3.20201301574707,1.01307117938995,3.16269135475159,0.534517824649811,,
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,0.38701993227005,3.10049414634705,0.0,0.0,0.0,11.0769233703613,-0.213902652263641,2.43959522247314,0.0,0.0,0.0,0.25,0.0,4.48148155212402,0.154560446739197,1.7643529176712,0.0,0.0,0.0,2.08333325386047,-0.3128522336483,0.712603032588959,469.049987792969,0.0,0.224781602621078,3.0,0.408052653074265,0.0176776703447104,119.0,0.0,0.126180171966553,0.0,0.0610843934118748,0.0,0.5,0.0,1.0,0.0,228.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0453609228134155,0.0,0.0,0.0,0.200232788920403,1.5,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.40968781709671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.132246091961861,0.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.649264693260193,0.0,0.16666667163372,21.3966674804688,2.21041893959045,16.3310813903809,0.0,0.0,0.0,871.670166015625,1.68686532974243,25.0227737426758,0.0,0.0,989.142395019531,0.0,0.0,30.3364334106445,0.0,0.0,30.0001106262207,0.0,0.0,1338.80822753906,0.5,2.0,0.0,0.0,0.0,1355.60241699219,0.0,0.0,4.0,21.0,0.0,862.436950683594,0.0,0.0,0.0,0.0,1.11489295959473,0.0,72.7099990844727,1.69744086265564,0.0,0.0,0.0,0.0,0.0,0.0,10.0080718994141,1.60666680335999,0.0,0.0,0.936020135879517,6.11259078979492,62.0,0.0,0.0,0.0,0.0,5.19359254837036,0.0,0.349584937095642,4.4988751411438,0.908560276031494,0.0,0.0,2.53813362121582,0.0,3.83826065063477,0.0,4.30176639556885,0.0,4.45027303695679,1.82857739925385,2.0,8.55698871612549,0.0,0.0,0.0,5.09907817840576,1.32906639575958,4.66882371902466,0.335167527198792,0.0,0.0
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,0.0,0.0,0.0633089244365692,1.21298611164093,0.0,0.0,0.0,5.0,-0.0145403733476996,0.371785014867783,0.0,0.0,0.0,0.0,0.0,2.25,-0.031295120716095,0.0,0.0,0.0,0.0,4.0,0.01418103184551,0.0,176.020004272461,0.0,0.0,1.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,2.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.782808423042297,0.0,0.0,5.71997594833374,0.5,4.33237028121948,1.0,0.0,0.0,159.586837768555,1.0,4.4985556602478,0.0,0.0,140.715438842773,0.0,0.0,2.52617335319519,0.0,0.0,0.0,0.0,0.0,122.448280334473,0.333333343267441,0.0,0.0,0.0,0.0,49.0043754577637,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,0.0,52.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,0.40824830532074,2.27005553245544,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.43915748596191,0.0,0.0,0.0,0.0,0.0,1.72718024253845,0.0,0.0,0.0
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,0.0,0.0,0.0750840380787849,2.9786262512207,0.0,0.0,0.0,8.0,-0.0243248660117388,1.36608517169952,0.0,0.0,0.0,0.0,0.0,3.11111116409302,-0.011153245344758,0.769800364971161,0.0,0.0,0.0,2.8125,-0.00209324085153639,0.0,473.010009765625,0.0,2.9333579732338e-05,0.0,0.0,0.0,43.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,65.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.752732992172241,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.172132596373558,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.96011608839035,0.0,1.88988161087036,8.77446937561035,0.0,7.33209180831909,3.0,0.0,0.0,355.050231933594,6.60385465621948,9.66418361663818,0.0,0.0,355.142730712891,0.0,0.0,9.32836818695068,0.0,0.0,4.0,0.0,0.0,403.723968505859,0.5,0.0,0.0,0.0,0.0,307.47705078125,0.0,0.0,4.0,8.0,0.0,137.986129760742,0.0,0.0,0.0,0.0,1.02730774879456,0.0,20.2299995422363,1.11406552791595,0.0,0.0,0.0,0.0,0.0,0.0,6.73205089569092,0.536715269088745,0.0,0.0,0.859116733074188,3.55341792106628,32.0,0.0,0.0,0.0,0.0,3.34715056419373,0.0,0.38490018248558,2.10313367843628,0.0,0.0,0.0,1.82136726379395,0.0,0.769800364971161,0.0,0.0,0.0,1.53960072994232,0.0,0.0,6.17926454544067,0.0,0.0,0.0,0.962250471115112,0.0,3.23426651954651,0.0,0.0,1.0
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,,0.0,0.0295683071017265,1.68972265720367,0.0,,,6.125,-0.0122158136218786,1.07852697372437,0.0,,,0.0,,3.11111116409302,-0.00217621214687824,0.614093363285065,,0.0,0.0,1.79999995231628,-0.000379743170924485,0.349584937095642,233.009994506836,0.0,-1.22295241453685e-05,1.0,0.0907218456268311,0.0320750139653683,60.0,0.0,0.0261891391128302,0.0,0.0226804614067078,1.0,0.0,0.0,0.666666686534882,0.0,64.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,0.0,,0.0721687823534012,0.0,5.0,0.0,,0.0,,1.0,0.0,,4.0,,1.0,,0.117851130664349,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.80751895904541,,0.0,8.35998821258545,0.0,8.16618537902832,0.0,,0.0,371.371765136719,0.0,9.16618537902832,,0.0,387.458221435547,0.0,,7.33237028121948,,0.0,3.33237051963806,5.0,,435.116180419922,0.400000005960464,0.0,0.0,,,312.362762451172,,,1.0,7.0,,112.549018859863,,,,,0.20412415266037,,26.0200004577637,0.196418553590775,0.0,,,0.0,,,5.81999111175537,0.136082768440247,0.0,,0.20412415266037,3.9318516254425,34.0,,,0.0,0.0,2.91228413581848,,0.0,2.30209517478943,7.73231601715088,,0.0,0.492799282073975,,1.59538793563843,,3.96540641784668,,0.594861328601837,1.10517168045044,,4.67120838165283,0.0,,,0.492799282073975,0.348461717367172,2.6724853515625,0.144337564706802,,
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,,0.0,0.148981004953384,2.06947207450867,0.0,,,7.11111116409302,-0.0269017349928617,1.17255759239197,0.0,,,0.333333343267441,,2.72222232818604,-0.0489269830286503,0.662931144237518,0.0,0.0,0.0,1.70414197444916,-0.0059116818010807,0.397983610630035,124.029998779297,0.0,-0.0170445144176483,0.0,0.118716478347778,0.0240562614053488,67.0,0.0,0.00481125246733427,0.0,0.0487938113510609,0.0,0.0,0.0,0.666666686534882,0.0,84.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,6.0,,0.20412415266037,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.16992521286011,,0.0,,0.318081676959991,0.0,,,0.0,,0.0,0.0,0.0,,,0.0166666675359011,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.574537873268127,0.0,0.0,18.2616920471191,0.0,11.6159210205078,0.0,,0.0,423.152557373047,0.0,17.2318420410156,,0.0,460.313079833984,0.0,,16.006311416626,,0.0,9.54790687561035,3.0,,570.9326171875,0.400000005960464,0.0,0.0,,,428.677185058594,,,0.0,10.0,,149.743728637695,,,,,0.40541335940361,,40.4599990844727,0.383877635002136,0.0,,,0.0,0.0,,6.85337114334106,0.400603383779526,0.0,,0.760079681873322,4.19837713241577,42.0,,,0.0,0.0,3.87279200553894,,0.16666667163372,2.86036610603333,1.65096366405487,,0.0,1.47827804088593,,1.81676292419434,0.0,5.85380077362061,,1.55802857875824,1.33160018920898,,5.26037120819092,0.0,,,2.07593297958374,0.504473328590393,2.75219416618347,0.0680413842201233,,
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,0.270854264497757,1.6935967206955,0.0,0.0,0.0,8.0,-0.165358111262321,0.803216159343719,0.0,0.0,0.0,0.0,0.0,5.14285707473755,0.0505840703845024,0.360235095024109,0.0,0.0,0.5,7.19999980926514,-0.0157024636864662,0.173800349235535,305.019989013672,0.0,-0.00452743517234921,3.0,0.101631566882133,0.0,65.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,79.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.726760506629944,0.0,0.16666667163372,9.54893779754639,2.24957680702209,7.99627590179443,0.0,0.0,0.0,246.400985717773,0.894427180290222,8.77074527740479,0.0,0.0,227.785949707031,0.0,0.0,5.66418409347534,0.0,0.0,4.66418409347534,0.0,0.0,211.758987426758,0.5,1.0,0.0,0.0,0.0,157.102966308594,0.0,0.0,3.0,5.0,0.0,118.581977844238,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,26.2999992370605,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,1.0,6.40577745437622,0.0294627826660872,0.0,0.0,0.40824830532074,3.77005553245544,28.0,0.0,0.0,0.0,0.0,2.88962864875793,0.0,0.0,1.38502776622772,2.38110160827637,0.0,0.0,0.288675129413605,0.0,0.80258584022522,0.0,1.04004192352295,0.0,0.20412415266037,0.433012694120407,0.0,5.43781709671021,0.0,0.0,0.0,0.144337564706802,0.288675129413605,2.90403032302856,0.0,0.0,0.0
-InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0,,0.0,0.255403369665146,5.56678056716919,0.0,,,15.3900003433228,-0.105805061757565,2.95021891593933,0.0,,,0.0,,6.63520431518555,-0.0223246999084949,1.81040227413177,0.0,0.0,0.200000002980232,4.5,0.0119964824989438,1.09535574913025,1102.02001953125,0.0,-0.0798672437667847,0.0,0.592442750930786,0.0555555559694767,339.0,2.0,0.3103968501091,0.0,0.0526068583130836,0.0,0.0,0.0,0.833333313465118,0.0,784.0,0.0,0.0,,1.0,0.0,1.0,0.16666667163372,,10.0,,0.218443363904953,1.74020218849182,0.0,1.07456994056702,1.0,0.0,0.0,4.0,0.0,,5.24792766571045,,0.0,,1.56564116477966,0.0,,,0.0,,0.25,0.0,0.0,,,0.25,0.0,0.0,0.0,0.0833333358168602,0.0,3.0,,0.0,,,0.892975091934204,0.0,1.5,20.5489387512207,4.59843301773071,20.9962768554688,0.0,0.0,0.0,1156.4736328125,2.39522385597229,29.6604595184326,,0.0,1308.97241210938,3.0,,27.9925518035889,,0.0,22.6604595184326,8.0,0.0,1755.94458007812,0.454545468091965,1.0,0.0,,,1590.72741699219,0.0,0.0,3.0,26.0,,1239.00732421875,,,0.0,,1.575115442276,0.0,26.2999992370605,1.60090887546539,0.0,,,1.0,0.0,1.0,13.8804693222046,1.37719345092773,0.0,,2.12273550033569,8.98651313781738,96.0,,,0.288675129413605,0.0,8.62628173828125,,0.433012694120407,6.20692682266235,10.4966163635254,,0.144337564706802,3.11476063728333,,4.72275590896606,0.0,13.3479442596436,,3.9630823135376,3.60732364654541,0.0,11.5126485824585,1.91039526462555,,,4.35696125030518,2.41494607925415,6.32536029815674,1.60863292217255,,0.0
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,0.0,0.0,0.267305880784988,2.90102982521057,0.0,0.0,0.0,9.09090900421143,-0.174462333321571,2.00168609619141,0.0,0.0,0.0,0.0,0.0,4.79289960861206,0.0612367428839207,1.39536130428314,0.0,0.0,0.5,3.26530623435974,-0.0104256104677916,0.99775218963623,515.02001953125,0.0,-0.0094142397865653,5.0,0.27250462770462,0.102062076330185,118.0,0.0,0.133764311671257,0.0,0.0416666679084301,0.0,0.0,0.0,0.75,0.0,168.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,1.0,0.0,0.0721687823534012,0.5,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.45943164825439,0.0,0.0,0.0,0.165963649749756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.749621748924255,0.0,0.0,12.5489377975464,1.39613628387451,11.9962759017944,1.0,0.0,0.0,502.193420410156,0.70710676908493,15.1028366088867,0.0,0.0,531.114685058594,0.0,0.0,12.6604595184326,0.0,0.0,8.99627590179443,0.0,0.0,617.490844726562,0.428571432828903,2.0,0.0,0.0,0.0,504.780609130859,0.0,0.0,0.0,11.0,0.0,342.497833251953,0.0,0.0,0.0,0.0,0.28739070892334,0.0,26.2999992370605,0.377112537622452,0.0,0.0,0.0,1.0,0.0,1.0,8.10444831848145,0.401226162910461,0.0,0.0,0.492799282073975,5.3256983757019,48.0,0.0,0.0,0.0,0.0,4.25315809249878,0.0,0.0,3.15737056732178,6.40992593765259,0.0,0.0,0.86186808347702,0.0,2.15854430198669,0.0,5.14491653442383,0.0,1.07640624046326,1.62123441696167,0.0,6.71383762359619,0.0,0.0,0.0,1.26007962226868,0.713373184204102,4.15737056732178,0.402368932962418,0.0,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.104592353105545,0.909137308597565,0.0,0.0,0.0,3.0,-0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,1.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,0.0,18.4255065917969,0.0,5.90347480773926,0.0,0.0,0.0,91.8749542236328,0.0,8.71275329589844,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.6561908721924,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.41421353816986,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0,0.0,0.0,0.163015842437744,2.18843364715576,0.0,0.0,0.0,8.10000038146973,-0.0769496932625771,1.34635782241821,0.0,0.0,0.0,0.0,0.0,4.76033067703247,0.00411953218281269,0.829188704490662,0.0,0.0,0.0,3.11111116409302,-0.00846162531524897,0.491165786981583,351.019989013672,0.0,0.0116305164992809,3.0,0.185307294130325,0.0248451996594667,107.0,1.0,0.082273855805397,0.0,0.0175682101398706,0.0,0.0,0.0,0.75,0.0,133.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,2.0,0.0,0.0721687823534012,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.736781418323517,0.0,0.0,11.1344566345215,0.0,10.6644620895386,0.0,0.0,0.0,446.057952880859,0.0,11.6644620895386,0.0,0.0,467.789184570312,0.0,0.0,9.66446208953857,0.0,0.0,6.49827718734741,4.0,0.0,524.231994628906,0.428571432828903,2.0,0.0,0.0,0.0,417.516571044922,0.0,0.0,1.0,9.0,0.0,250.609970092773,0.0,0.0,1.0,0.0,0.20407934486866,0.0,33.1199989318848,0.244447663426399,0.0,0.0,0.0,0.0,0.0,0.0,7.23420429229736,0.206292510032654,0.0,0.0,0.20412415266037,4.93185186386108,42.0,0.0,0.0,0.0,0.0,3.64626431465149,0.0,0.0,2.69067072868347,8.45335292816162,0.0,0.0,0.433012694120407,0.0,1.96861410140991,0.0,4.19535875320435,0.0,0.61237245798111,1.51341998577118,0.0,5.8251485824585,0.0,0.0,0.0,0.679412364959717,0.637136876583099,3.43019580841064,0.348461717367172,0.0,1.0
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,,0.0,0.191833645105362,2.62732195854187,0.0,,,8.10000038146973,-0.0621572472155094,1.65188837051392,0.0,,,0.0,,3.40828394889832,0.000908435089513659,1.0501184463501,0.0,0.0,0.0,1.99111115932465,-0.0639977529644966,0.530914962291718,106.029998779297,0.0,0.0489208772778511,0.0,0.253178983926773,0.0240562614053488,84.0,1.0,0.02708875015378,0.0,0.0684433579444885,0.0,0.0,0.0,1.0,0.0,116.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.184195280075073,1.65096366405487,0.0,0.0,,0.0,,3.0,0.0,,4.32192802429199,,0.0,,0.435978978872299,0.0,,,0.0,,0.0,0.0,0.0,,,0.0545544736087322,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.697455644607544,0.0,0.0,26.1999759674072,0.0,14.2355670928955,0.0,,0.0,580.630432128906,0.0,21.1390419006348,,0.0,639.647766113281,0.0,,22.4228706359863,,0.0,22.2123985290527,3.0,0.0,801.439819335938,0.5,1.0,0.0,,,652.943542480469,0.0,0.0,0.0,12.0,,296.342407226562,,,0.0,,0.699150860309601,,17.0699996948242,0.799457132816315,0.0,,,1.0,0.0,,7.56047773361206,0.784205734729767,0.0,,0.6910440325737,4.73638200759888,46.0,,,0.0,0.0,4.06383609771729,,0.117851130664349,3.13352584838867,2.7494592666626,,0.0,1.40924251079559,,2.33458280563354,0.0,7.30836629867554,,1.94750583171844,1.39430165290833,0.0,6.48543643951416,0.0,,,2.06838130950928,0.830066502094269,3.39630460739136,0.144337564706802,,
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,0.0,0.0,0.183996796607971,1.7504894733429,0.0,0.0,0.0,8.0,-0.0877182856202126,1.31065499782562,0.0,0.0,0.0,0.0,0.0,5.14285707473755,-0.0672216787934303,0.68125593662262,0.0,0.0,0.0,3.67346930503845,0.094958208501339,0.141421362757683,428.019989013672,0.0,-0.0236931145191193,4.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,72.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.636484026908875,0.0,0.25,9.13445663452148,3.26598644256592,7.83064794540405,0.0,0.0,0.0,318.789672851562,0.0,7.83064794540405,0.0,0.0,307.36474609375,0.0,0.0,7.55346584320068,0.0,0.0,5.66418409347534,0.0,0.0,307.840240478516,0.400000005960464,0.0,0.0,0.0,0.0,264.061218261719,0.0,0.0,6.0,7.0,0.0,148.105316162109,0.0,0.0,0.0,0.0,0.428031176328659,0.0,23.4699993133545,0.431720674037933,0.0,0.0,0.0,0.0,0.0,0.0,6.40577745437622,0.100000001490116,0.0,0.0,0.20412415266037,3.84606528282166,28.0,0.0,0.0,0.0,0.0,2.4711971282959,0.0,0.0,1.85162401199341,2.94168281555176,0.0,0.0,0.55258584022522,0.0,1.10517168045044,0.0,0.0,0.0,0.637136876583099,0.40824830532074,1.0,5.72285413742065,0.0,0.0,0.0,0.288675129413605,0.0,3.17912459373474,0.0,0.0,1.0
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,0.0553488358855247,4.18154048919678,0.0,0.0,0.0,8.0,-0.0290999952703714,2.84077024459839,0.0,0.0,0.0,0.0,0.0,7.0,-0.0148008465766907,1.92668557167053,0.0,0.0,0.0,7.19999980926514,0.029118612408638,1.43566012382507,385.019989013672,0.0,-0.014318723231554,4.0,0.75,0.0,74.0,0.0,0.375,0.0,0.0,0.0,0.0,0.0,0.75,0.0,84.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.670312464237213,0.0,0.142857149243355,20.2555065155029,2.74635624885559,13.6791410446167,0.0,0.0,0.0,556.8154296875,0.0,12.6791410446167,0.0,0.0,513.476379394531,0.0,0.0,11.1277532577515,0.0,0.0,7.33957052230835,0.0,0.0,440.308624267578,0.428571432828903,0.0,0.0,0.0,0.0,358.424713134766,0.0,0.0,6.0,5.0,0.0,264.519897460938,0.0,0.0,0.0,0.0,0.0,0.0,50.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,0.0,0.0,3.91421365737915,26.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.45710682868958,2.52506470680237,2.0,0.0,0.0,0.0,0.853553414344788,0.0,0.0,0.0,0.0,0.478553384542465,0.0,7.27791690826416,0.0,0.0,0.0,0.0,0.25,5.37831497192383,0.125,0.0,0.0
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,,0.0,0.148104220628738,5.95188140869141,0.0,,,14.4099721908569,-0.0611044876277447,3.71812534332275,0.0,,,0.0,,6.43787002563477,-0.0235431902110577,2.65753102302551,0.0,0.0,0.0,3.75,0.010689465329051,1.81439125537872,535.039978027344,0.0,0.0376931950449944,0.0,0.972178339958191,0.0555555559694767,277.0,2.0,0.754593133926392,0.0,0.095069095492363,1.0,0.0,0.0,1.0,0.0,603.0,0.0,0.0,,0.0,0.0,0.0,0.16666667163372,,10.0,,0.262891709804535,5.31369256973267,0.0,0.0,,0.0,,4.0,0.0,,5.16992521286011,,0.0,,1.08231937885284,0.0,,,0.0,,0.0,0.0,0.0,,,0.162698417901993,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.650813460350037,0.0,0.0,48.8510131835938,0.0,26.8069496154785,2.0,,0.0,1453.10961914062,0.0,45.4231796264648,,0.0,1664.759765625,0.0,,41.613899230957,,0.0,43.5173721313477,8.0,,2228.96215820312,0.5,0.0,0.0,,,2238.13403320312,,,1.0,26.0,,1931.59460449219,,,,,1.6759979724884,,0.0,2.2754955291748,0.0,,,0.0,0.0,,13.1209554672241,2.61753058433533,0.0,,1.35512804985046,8.5753870010376,90.0,,,0.0,0.0,7.86127090454102,,0.222222223877907,5.97948932647705,8.69190216064453,,0.0,2.59419345855713,,4.81508874893188,0.0,17.8274536132812,,4.01762342453003,3.88704609870911,,12.3090763092041,0.0,,,5.39508724212646,2.23566174507141,6.99661874771118,1.73965048789978,,
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,0.0,0.0,0.753251075744629,4.61840295791626,0.0,0.0,0.0,15.3900003433228,-0.441086739301682,2.9039888381958,0.0,0.0,0.0,0.814325273036957,0.0,7.13580226898193,-0.143017560243607,2.15783953666687,0.0,0.0,0.0,5.11999988555908,0.321773022413254,1.25642240047455,954.080017089844,0.0,0.0094056436792016,7.0,0.727217972278595,0.0500000007450581,328.0,0.0,0.359160959720612,0.0,0.0781284347176552,0.0,0.25,0.0,1.0,0.0,808.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,0.0,0.0,0.0,0.368390560150146,1.19055080413818,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.586748540401459,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.789045810699463,0.0,0.0,23.5378284454346,0.0,22.9902210235596,0.0,0.0,0.0,983.791687011719,0.0,32.2040863037109,0.0,0.0,1103.51428222656,0.0,0.0,28.5945777893066,0.0,0.0,25.8980331420898,0.0,0.0,1424.59582519531,0.5,4.0,0.0,0.0,0.0,1278.39721679688,0.0,2.0,6.0,24.0,0.0,1029.44421386719,0.0,0.0,0.0,0.0,0.796075522899628,0.0,17.0699996948242,1.12242066860199,0.100000001490116,0.0,0.0,0.0,0.0,0.0,13.8280630111694,1.01459801197052,0.872871577739716,0.0,1.56294882297516,9.02487754821777,94.0,0.0,0.0,0.0,0.0,8.4978551864624,0.0,0.0,5.77702951431274,7.38071346282959,0.0,0.0,2.09341287612915,0.0,5.39387178421021,0.0,7.64750289916992,0.0,3.94405841827393,3.32986688613892,2.0,10.4495258331299,0.0,0.0,0.0,4.2277512550354,2.39103484153748,6.06146907806396,1.06531405448914,0.0,2.0
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,,0.0,0.12105143815279,1.73352658748627,0.0,,,8.10000038146973,-0.0167280063033104,1.03744471073151,0.0,,,0.5,,3.40828394889832,-0.0118653699755669,0.562807023525238,0.0,0.0,0.0,2.28571438789368,0.000860255968291312,0.335099339485168,106.040000915527,0.0,-0.0374210327863693,0.0,0.103981830179691,0.0277777779847383,88.0,0.0,0.0202860198915005,0.0,0.0229216124862432,0.0,0.0,0.0,1.0,0.0,120.0,0.0,0.0,,0.0,0.0,0.0,0.0833333358168602,,6.0,,0.131445854902267,0.333333343267441,0.0,0.0,,0.0,,2.0,0.0,,4.32192802429199,,0.0,,0.174797475337982,0.0,,,0.0,,0.0,0.0,0.0,,,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.616139352321625,0.0,0.0,13.4109706878662,0.0,11.8549022674561,0.0,,0.0,338.637329101562,0.0,15.9345941543579,,0.0,371.591827392578,0.0,,13.8243083953857,,0.0,8.07633781433105,4.0,,456.209167480469,0.5,0.0,0.0,,,352.305053710938,,0.0,0.0,11.0,,153.523284912109,,,,,0.262696802616119,,34.1399993896484,0.220364063978195,0.0,,,0.0,0.0,,7.56047773361206,0.186119854450226,0.0,,0.788675129413605,4.69837713241577,46.0,,,0.0,0.0,4.26396894454956,,0.16666667163372,3.00332260131836,3.30192732810974,,0.0,1.44868838787079,,1.95252978801727,0.0,5.65685415267944,,1.40419375896454,1.44913530349731,,4.95107555389404,0.0,,,1.49826681613922,0.919957399368286,2.59910464286804,0.19245009124279,,
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.0,6.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.5,0.0,0.0,0.0,5.33333349227905,0.0,0.25,331.0,0.0,0.0,4.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,35.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.730972766876221,0.0,0.200000002980232,6.0,3.61440801620483,5.0,0.0,0.0,0.0,218.281509399414,0.0,4.0,0.0,0.0,191.182907104492,0.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,151.069259643555,0.400000005960464,0.0,0.0,0.0,0.0,106.416702270508,0.0,0.0,2.0,3.0,0.0,62.8760070800781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,0.0,2.91421365737915,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.96540641784668,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.25,0.0,4.8284273147583,0.0,0.0,0.0,0.0,0.0,2.91421365737915,0.0,0.0,0.0
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,0.0,0.0,0.121041655540466,4.280442237854,0.0,0.0,0.0,14.0,-0.0234891343861818,2.63239216804504,0.0,0.0,0.0,0.0,0.0,11.0769233703613,-0.0351925380527973,1.68460559844971,0.0,0.0,0.0,13.0909090042114,-0.00172985868994147,1.06619608402252,1339.01000976562,0.0,-0.000106062878330704,10.0,0.665526151657104,0.0,239.0,0.0,0.408098042011261,0.0,0.0,0.0,0.0,0.0,1.0,0.0,444.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.892023622989655,0.0,0.0833333358168602,14.7744693756104,3.91727495193481,13.3320922851562,0.0,0.0,0.0,645.704162597656,0.603022694587708,13.6641836166382,0.0,0.0,625.938781738281,0.0,0.0,11.3320922851562,0.0,0.0,10.3320922851562,0.0,0.0,607.423950195312,0.5,0.0,0.0,0.0,0.0,534.887145996094,0.0,0.0,2.0,11.0,0.0,480.387420654297,0.0,0.0,0.0,0.0,0.102062076330185,0.0,17.0699996948242,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,10.6484184265137,0.0510310381650925,0.0,0.0,0.40824830532074,6.77005577087402,52.0,0.0,0.0,0.0,0.0,5.01094913482666,0.0,0.0,2.88502788543701,15.159595489502,0.0,0.0,0.288675129413605,0.0,1.86324608325958,0.0,2.20812511444092,0.0,0.20412415266037,1.19251394271851,0.0,9.97931575775146,0.0,0.0,0.0,0.144337564706802,0.754846334457397,6.26478433609009,0.471256941556931,0.0,0.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,,0.0,0.0153829231858253,1.41068363189697,0.0,,,5.14285707473755,-0.00502963690087199,0.799572467803955,0.0,,,0.0,,2.34375,-0.00247410940937698,0.453038930892944,0.0,0.0,0.0,1.5,-0.000180991701199673,0.256600111722946,154.009994506836,0.0,-6.7234004745842e-06,0.0,0.0370370373129845,0.0320750139653683,45.0,0.0,0.0,0.0,0.0185185186564922,0.0,0.0,0.0,0.333333343267441,0.0,42.0,0.0,0.0,,0.0,0.0,0.0,0.102062076330185,,6.0,,0.102062076330185,0.0,0.0,0.0,,0.0,,1.0,0.0,,3.80735492706299,,1.0,,0.0962250456213951,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.48710572719574,,0.0,7.35998821258545,0.0,7.16618537902832,0.0,,0.0,300.981719970703,0.0,8.33237075805664,,0.0,311.011962890625,0.0,,5.33237028121948,,0.0,1.16618525981903,5.0,,344.347229003906,0.25,0.0,0.0,,,205.845489501953,,,0.0,5.0,,34.5240516662598,,,,,0.111111111938953,,26.0200004577637,0.0962250456213951,0.0,,,0.0,,,5.11288404464722,0.0740740746259689,0.0,,0.288675129413605,3.3938467502594,30.0,,,0.0,0.0,2.74318218231201,,0.0,1.89384686946869,6.08364343643188,,0.0,0.40824830532074,,1.30671286582947,,3.04182171821594,,0.433012694120407,0.901047587394714,,3.96410155296326,0.0,,,0.40824830532074,0.20412415266037,2.19935870170593,0.0,,
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,0.0,0.0,0.118140250444412,4.91669368743896,0.0,0.0,0.0,7.63888883590698,-0.0253007356077433,4.48276376724243,0.0,0.0,0.0,0.0,0.0,1.83673465251923,-0.0258152820169926,2.90146565437317,0.0,0.0,0.0,0.665972948074341,-0.00740462262183428,1.75514721870422,674.010009765625,0.123199820518494,-0.000549483462236822,3.0,0.926817417144775,0.600748062133789,73.0,0.0,0.275253593921661,0.0,1.23013472557068,1.0,0.0,0.0,1.0,0.0,123.0,0.131094351410866,0.0,0.0,2.0,0.0,2.0,0.687165200710297,0.0,1.0,0.0,1.57670629024506,0.5,3.0,2.82842707633972,1.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.61079835891724,0.0,0.0,0.0,0.0,0.0,0.232725918292999,0.0,0.0,0.0,0.0,1.24199485778809,0.0,0.0,1.0,0.513396620750427,0.0,3.0,0.0,0.0,0.0,0.0,0.600308060646057,0.0,1.14471423625946,11.7744693756104,3.13824582099915,12.3320922851562,1.0,0.0,0.0,759.186584472656,2.44948983192444,21.6641845703125,0.0,0.0,940.187744140625,4.24264049530029,0.0,20.3283672332764,0.0,0.0,3.99627590179443,0.0,0.0,1532.88305664062,0.5,0.0,1.0,0.0,0.0,1069.21020507812,0.0,0.0,3.0,19.0,0.0,112.637977600098,0.0,0.0,0.0,0.0,4.49470043182373,0.0,17.0699996948242,5.87306785583496,0.0,0.0,0.0,0.0,0.0,0.0,8.27602100372314,6.15604639053345,0.0,0.0,1.80311250686646,4.98299884796143,66.0,0.0,0.0,0.246399641036987,0.0,5.51150321960449,0.0,1.51906180381775,5.23045110702515,1.65096366405487,0.0,0.608571767807007,5.36296319961548,0.0,3.60421967506409,0.0,3.96540641784668,0.0,7.61985778808594,2.29124045372009,0.0,7.6069188117981,3.36738610267639,0.0,0.0,8.86732292175293,1.21065533161163,4.51640272140503,0.436886727809906,0.0,0.0
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,,0.0,0.220968261361122,3.99339318275452,0.0,,,11.484375,-0.0819059908390045,2.5588014125824,0.0,,,0.0,,5.36507940292358,-0.0102900052443147,1.52933609485626,0.0,0.0,0.0,2.98224854469299,-0.0587615855038166,1.09436845779419,366.029998779297,0.0,0.0786978155374527,0.0,0.539863049983978,0.0526229776442051,217.0,2.0,0.248016104102135,0.0,0.0808659642934799,0.0,0.0,0.0,0.800000011920929,0.0,378.0,0.0,0.0,,0.0,0.0,0.0,0.185395404696465,,8.0,,0.190371423959732,2.70160007476807,0.0,0.0,,0.0,,3.0,0.0,,4.90689039230347,,0.0,,0.545024514198303,0.0,,,0.0,,0.0,0.0,0.0,,,0.0340206921100616,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.764611124992371,0.0,0.0,59.3925476074219,0.0,22.317138671875,0.0,,0.0,963.81689453125,0.0,33.3019065856934,,0.0,1082.68444824219,0.0,,32.9660911560059,,0.0,22.3686027526855,8.0,,1391.97839355469,0.444444447755814,2.0,0.0,,,1265.71984863281,,0.0,0.0,20.0,,917.398864746094,,,1.0,,0.828795671463013,,17.0699996948242,0.838208794593811,0.0,,,0.0,0.0,,10.6733617782593,0.957011818885803,0.0,,0.814458549022675,7.2708568572998,74.0,,,0.0,0.0,6.27715873718262,,0.19245009124279,5.1974835395813,8.60926532745361,,0.0,1.94976723194122,,3.85649681091309,0.0,12.6136083602905,,2.63499188423157,3.06295156478882,0.0,9.43822479248047,0.0,,,3.47251176834106,1.70388090610504,5.26788663864136,0.989195704460144,,
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,0.0,0.500825941562653,3.19255828857422,0.0,0.0,0.0,14.0,-0.35731640458107,1.8198299407959,0.0,0.0,0.0,0.16666667163372,0.0,7.3125,0.0755857601761818,0.94701474905014,0.0,0.0,0.70710676908493,5.48096895217896,0.117517948150635,0.480935782194138,494.070007324219,0.0,-0.0335905402898788,0.0,0.123080663383007,0.0,161.0,0.0,0.0519884414970875,0.0,0.0,0.0,0.0,0.0,1.0,0.0,337.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.447005808353424,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0706435441970825,0.0,0.0,3.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.784280478954315,0.0,1.13008189201355,23.5311241149902,0.0,18.8864231109619,0.0,0.0,0.0,718.696838378906,3.5361020565033,23.3808555603027,0.0,0.0,746.991577148438,0.0,0.0,27.8798160552979,0.0,0.0,22.164493560791,0.0,0.0,879.05810546875,0.5,2.0,0.0,0.0,0.0,869.51220703125,0.0,2.0,0.0,17.0,0.0,706.517272949219,0.0,0.0,0.0,0.0,0.739745199680328,0.0,99.7900009155273,0.80246776342392,0.333333343267441,0.0,0.0,0.0,0.0,1.0,11.13782787323,0.786946952342987,0.471404522657394,0.0,0.981125235557556,6.52327442169189,58.0,0.0,0.0,0.0,0.0,5.36223173141479,0.0,0.288675129413605,4.04669427871704,0.0,1.0,0.0,2.22305798530579,0.0,2.08585000038147,0.0,0.0,0.0,2.19790649414062,1.21754932403564,1.0,9.33009624481201,0.0,0.0,0.0,2.36686515808105,0.722775995731354,4.91400766372681,0.380336970090866,0.0,1.0
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,,0.0,0.148241385817528,3.84669518470764,0.0,,,9.09090900421143,-0.061004500836134,2.3135392665863,0.0,,,0.0,,3.59999990463257,0.0393156111240387,2.02843022346497,0.0,0.0,0.0,1.9753086566925,-0.122636020183563,0.621711075305939,115.040000915527,0.0,0.0709536969661713,0.0,0.324733823537827,0.0240562614053488,83.0,1.0,0.0944911167025566,0.0,0.0684433579444885,0.0,0.0,0.0,0.666666686534882,0.0,144.0,0.0,0.0,,0.0,0.0,0.0,0.0680413842201233,,5.0,,0.175366476178169,4.24264049530029,0.0,0.0,,0.0,,3.0,0.0,,4.45943164825439,,0.0,,0.770649373531342,0.0,,,0.0,,0.0,0.0,0.0,,,0.187279552221298,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.613915979862213,0.0,0.0,41.8510131835938,0.0,18.8069496154785,1.0,,0.0,845.779113769531,0.0,34.4231796264648,,0.0,945.657958984375,0.0,,34.5173721313477,,0.0,62.2741928100586,3.0,,1222.47326660156,0.400000005960464,0.0,0.0,,,1119.44384765625,,0.0,1.0,15.0,,671.68310546875,,,,,1.32344186306,,0.0,2.47606730461121,0.0,,,0.0,0.0,,8.43072128295898,2.02338099479675,0.0,,0.915848970413208,5.1258978843689,52.0,,,0.0,0.0,4.70683860778809,,0.268245965242386,3.40286374092102,2.38110160827637,,0.0,1.86414384841919,,3.02167391777039,0.0,5.3686580657959,,3.48024153709412,1.35738360881805,,8.34497451782227,0.0,,,3.38205671310425,0.740749597549438,4.47589302062988,0.235702261328697,,
\ No newline at end of file
+SMILES,C2SP1,Zagreb,C2SP2,C3SP2,VP-0,C2SP3,khs.ssCH2,VCH-6,MDEO-11,khs.sCH3,MDEN-33,MDEC-11,VCH-7,MDEO-12,VP-1,MDEC-12,MDEC-33,ATSm1,VP-2,MDEC-13,ATSm2,VP-3,ATSm3,SP-0,TopoPSA,VP-4,ATSm4,PetitjeanNumber,SP-1,VP-5,khs.dsCH,khs.aaN,ATSm5,ECCEN,SP-2,VP-6,VPC-4,SP-3,VP-7,khs.sssCH,khs.sssN,VC-3,VPC-5,SP-4,ATSc1,Kier1,khs.sOH,VPC-6,SP-5,khs.aaCH,topoShape,C1SP2,ATSc2,Kier2,khs.dO,VC-4,SP-6,fragC,C1SP3,ATSc3,Kier3,geomShape,ATSp1,VC-5,MDEC-22,ATSc4,ATSp2,SP-7,khs.sNH2,WPOL,ATSp3,ATSc5,MDEC-23,SCH-6,ATSp4,WPATH,khs.sCl,SC-3,khs.dssC,SCH-7,ATSp5,SPC-4,SC-5,khs.ssO,SPC-5,khs.aasC,SPC-6,khs.dCH2
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,62.0,4.0,2.0,8.96410179138184,0.0,0.0,0.0240562614053488,0.0,4.0,0.0,1.44224953651428,0.0416666679084301,0.0,4.91944360733032,3.06523776054382,5.67623996734619,13.3599882125854,4.15954303741455,7.67703914642334,13.1661853790283,2.4175922870636,18.3323707580566,10.0080718994141,26.0200004577637,1.60858237743378,19.6647415161133,0.5,6.03658103942871,0.859116733074188,0.0,0.0,16.8309268951416,119.0,5.60576343536377,0.473373651504517,1.39779186248779,4.13821697235107,0.191298648715019,2.0,0.0,0.816185712814331,1.62147402763367,3.31346035003662,0.015455124899745,11.0769233703613,,1.6768753528595,1.93341875076294,3.0,1.0,0.0,-0.00742755923420191,4.48148155212402,,0.0,1.08348917961121,868.010009765625,4.0,0.00429212581366301,2.47933888435364,0.574114501476288,847.81689453125,0.214779183268547,2.38110160827637,-0.00341051910072565,948.015991210938,0.54997193813324,1.0,19.0,1260.35021972656,-0.00165036402177066,6.5518536567688,0.0680413842201233,1231.07763671875,234.0,,1.13128232955933,0.0,0.146608799695969,890.813903808594,2.51677393913269,0.429300367832184,,3.77983808517456,3.0,4.35032272338867,0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,50.0,8.0,2.0,5.61880207061768,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,3.40470051765442,0.0,1.0,10.0,2.34715056419373,0.0,11.0,1.65868926048279,14.0,6.81155490875244,0.0,1.13290584087372,12.0,0.400000005960464,4.96632671356201,0.756600141525269,0.0,0.0,6.0,90.0,4.08907318115234,0.303561210632324,0.38490018248558,3.46632647514343,0.153877794742584,0.0,0.0,0.16666667163372,0.5,2.85758924484253,0.0,6.69421482086182,0.0,0.513200223445892,2.31649661064148,8.0,0.666666686534882,0.0,0.0,2.93877553939819,0.0,0.0,1.14011943340302,271.0,0.0,0.0,1.38271605968475,0.846294403076172,575.871765136719,0.0277777779847383,11.6786317825317,0.0,650.17529296875,0.70412415266037,0.0,12.0,835.183166503906,0.0,8.59655952453613,0.16666667163372,681.418579101562,109.0,0.0,0.333333343267441,0.0,0.235702261328697,303.666290283203,0.942809045314789,0.0833333358168602,0.0,1.5,0.0,1.88561809062958,0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,106.0,10.0,2.0,13.7354831695557,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0907718539237976,0.0,7.45107460021973,0.0,1.53261888027191,59.3382377624512,7.37605953216553,0.0,31.0907783508301,4.25868463516235,69.7966995239258,14.9662551879883,20.2299995422363,2.78280520439148,64.6417007446289,0.5,9.24803733825684,1.83735752105713,0.0,0.0,60.6526908874512,301.0,9.4462833404541,1.0295535326004,3.2610764503479,7.34388542175293,0.785712778568268,0.0,0.0,2.46805334091187,4.27517080307007,5.27759647369385,0.276212781667709,16.3718814849854,1.0,5.03488159179688,4.07032012939453,8.0,1.0,0.0,-0.0928479954600334,6.01171875,,0.392416596412659,2.62091851234436,520.059997558594,1.0,-0.105688974261284,3.27662110328674,0.652080416679382,1788.92126464844,0.788515388965607,8.69190216064453,0.0800458118319511,2118.89111328125,1.85684418678284,0.0,35.0,3077.27563476562,0.043412908911705,12.3619976043701,0.16666667163372,3252.53540039062,744.0,,2.65470051765442,0.0,0.25,2800.99780273438,5.67183017730713,1.51036298274994,,8.12655830383301,4.0,11.0436019897461,0
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,30.0,0.0,0.0,7.91370868682861,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.09583711624146,2.07099652290344,0.0,52.2580909729004,3.24974751472473,0.0,13.6526756286621,2.04791855812073,12.6526756286621,6.94974756240845,0.0,1.27132034301758,11.6526756286621,0.5,4.41421365737915,0.773959219455719,0.0,0.0,10.6526756286621,96.0,2.76776695251465,0.458883464336395,0.0,1.70710682868958,0.261979609727859,0.0,0.0,0.0,0.0,1.03033006191254,0.0292395427823067,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.011964843608439,8.0,0.0,0.0,0.338388353586197,553.010009765625,2.0,-0.0024591232649982,8.0,0.747771799564362,458.41357421875,0.0,9.33325862884521,-0.000189749858691357,421.990631103516,0.176776692271233,0.0,6.0,366.785461425781,-5.97926509726676e-06,0.0,0.0,310.006652832031,120.0,0.0,0.0,0.0,0.0,252.537536621094,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,56.0,5.0,1.0,5.92857313156128,0.0,0.0,0.0240562614053488,1.31556057929993,0.0,0.0,0.0,0.0354054644703865,0.0,3.07477331161499,0.0,1.65096366405487,15.4578638076782,2.118079662323,0.0,13.9373016357422,1.33477747440338,18.7672996520996,9.13782787322998,71.4400024414062,0.802576720714569,19.1552925109863,0.5,5.64706563949585,0.437486439943314,1.0,,17.0405712127686,108.0,4.99442386627197,0.160906478762627,0.446027129888535,3.68409848213196,0.0395117923617363,0.0,,0.259686440229416,0.499379187822342,2.86921977996826,0.254011958837509,10.0833330154419,,0.447219699621201,2.07458186149597,3.0,1.0,1.0,-0.0572173036634922,4.296875,,0.0,1.12707018852234,157.050003051758,0.0,0.0199058409780264,2.49307489395142,0.593384027481079,481.136322021484,0.0322748608887196,2.62074136734009,-0.0163180157542229,542.975708007812,0.349179059267044,0.0,16.0,703.291687011719,-0.195209011435509,7.48569059371948,0.0680413842201233,630.570190429688,191.0,,0.924757897853851,0.0,0.155437618494034,384.719879150391,1.83675169944763,0.20412415266037,,2.6833279132843,3.0,3.34901905059814,0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,88.0,5.0,1.0,9.29096126556396,1.0,1.0,0.0445750132203102,0.75,1.0,0.0,0.0,0.0474097840487957,0.0,5.26710891723633,1.63976919651031,2.67269611358643,20.0433826446533,3.77830338478088,1.17348229885101,19.6610164642334,2.96345019340515,29.570405960083,12.4662551879883,82.25,1.9982715845108,35.3180313110352,0.5,8.10822582244873,1.08343553543091,0.0,,35.7520942687988,210.0,7.17953109741211,0.519090533256531,1.46950852870941,6.324462890625,0.242734625935555,0.0,,0.551823198795319,2.1247763633728,5.65824890136719,0.415953427553177,13.4320983886719,,1.86323297023773,3.53914260864258,5.0,1.0,2.0,-0.294875830411911,5.32544374465942,,0.0441941730678082,2.31121063232422,628.049987792969,1.0,0.26962611079216,2.29072308540344,0.65050858259201,1080.85302734375,0.175469577312469,6.94562911987305,-0.326041221618652,1282.33203125,1.17533838748932,0.0,31.0,1854.34838867188,0.146636709570885,7.5181999206543,0.150174587965012,2014.71813964844,458.0,,1.29103946685791,3.0,0.25716707110405,1560.09875488281,3.75820827484131,0.635379731655121,,7.24003458023071,1.0,8.61607551574707,0
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,44.0,6.0,1.0,5.74817848205566,1.0,1.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0320644564926624,0.0,3.22100710868835,1.84057867527008,1.0,10.7744693756104,2.12151169776917,0.577350258827209,10.3320922851562,1.35586738586426,12.6641836166382,7.39734125137329,20.2299995422363,0.838941693305969,11.9962759017944,0.5,4.8425350189209,0.481691300868988,1.0,,7.66418409347534,90.0,3.81049561500549,0.1582852602005,0.342599391937256,2.94858479499817,0.0613909624516964,0.0,,0.166611790657043,0.38172909617424,2.19270539283752,0.0568943209946156,8.10000038146973,,0.344208955764771,1.5618349313736,4.0,1.0,1.0,-0.0203997883945704,4.0,,0.0,0.601007580757141,310.010009765625,0.0,-4.73992258775979e-05,2.28571438789368,0.753799796104431,500.467834472656,0.0263523142784834,6.63197565078735,-0.0117712048813701,534.588684082031,0.27335324883461,0.0,11.0,637.192199707031,0.00307098194025457,6.4474196434021,0.0833333358168602,541.065551757812,121.0,,0.402368932962418,0.0,0.142258897423744,300.1474609375,1.02022004127502,0.117851130664349,,1.35947573184967,2.0,1.58925569057465,1
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,54.0,5.0,1.0,6.78021812438965,0.0,1.0,0.0240562614053488,0.16666667163372,1.0,0.0,0.0,0.0344681032001972,0.516397774219513,3.68592405319214,1.34123075008392,1.65096366405487,14.3234071731567,2.27802586555481,0.766309440135956,13.3283681869507,1.41978800296783,16.9925518035889,8.97469139099121,46.5299987792969,0.875136196613312,17.7670211791992,0.428571432828903,5.77438688278198,0.547721326351166,1.0,,12.9925518035889,126.0,4.61336469650269,0.222697079181671,0.375342160463333,3.70789361000061,0.0763129368424416,0.0,,0.219700336456299,0.423247992992401,2.6565580368042,0.343913793563843,10.0833330154419,,0.444397449493408,2.108154296875,3.0,0.75,1.0,-0.139459997415543,4.88888883590698,,0.0,1.16717576980591,352.029998779297,2.0,-0.0706979557871819,2.77777767181396,0.797283291816711,538.579895019531,0.0152145158499479,3.68599390983582,0.0953141078352928,590.96435546875,0.484883576631546,0.0,15.0,740.329162597656,-0.104221865534782,7.9441785812378,0.0680413842201233,674.451782226562,202.0,,0.606493055820465,0.0,0.164266422390938,434.857788085938,1.46490681171417,0.117851130664349,,1.89699304103851,3.0,2.52574181556702,0
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,30.0,0.0,0.0,4.56009769439697,6.0,5.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,3.0746955871582,0.0,0.0,7.77446889877319,2.29183387756348,0.0,7.33209180831909,1.57469546794891,8.66418361663818,5.11288404464722,20.2299995422363,1.0810387134552,5.66418409347534,0.25,3.3938467502594,0.741471886634827,0.0,0.0,1.33209192752838,45.0,2.74318218231201,0.0912870913743973,0.182574182748795,1.89384686946869,0.0,1.0,0.0,0.129099443554878,0.193649172782898,1.30671286582947,0.0754449218511581,5.14285707473755,1.0,0.182574182748795,0.901047587394714,0.0,0.333333343267441,0.0,-0.023737970739603,2.34375,0.0,0.0,0.20412415266037,319.010009765625,0.0,-0.0129378978163004,1.5,0.478681206703186,296.036651611328,0.0,6.08364343643188,-0.00100534723605961,306.966735839844,0.0,0.0,5.0,337.466003417969,-4.12444060202688e-05,3.04182171821594,0.102062076330185,199.294494628906,42.0,0.0,0.288675129413605,0.0,0.102062076330185,30.8566970825195,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,40.0,5.0,1.0,5.42889308929443,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0475345477461815,0.0,2.91269135475159,0.0,0.333333343267441,17.4872226715088,2.10583806037903,0.0,11.2838296890259,1.25806415081024,15.2355670928955,6.69023466110229,17.0699996948242,0.66733592748642,13.5676584243774,0.5,4.3256983757019,0.479723811149597,1.0,,6.61592149734497,77.0,3.53414583206177,0.162293091416359,0.368612706661224,2.7127788066864,0.0130945695564151,0.0,,0.285207271575928,0.305094510316849,1.73736357688904,0.162755757570267,7.11111116409302,,0.338806807994843,1.37377345561981,4.0,1.0,1.0,-0.0641821697354317,3.23966932296753,,0.0,0.686886727809906,124.019996643066,0.0,-0.011807625181973,2.0,0.699293315410614,442.905914306641,0.0,4.88359355926514,0.00860602036118507,476.026092529297,0.117851130664349,0.0,9.0,565.161804199219,0.00501632550731301,6.59753942489624,0.0833333358168602,414.021270751953,90.0,,0.492799282073975,0.0,0.142258897423744,154.834548950195,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,66.0,12.0,0.0,8.89349842071533,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.067998893558979,0.0,6.00496053695679,0.0,0.333333343267441,26.2555065155029,4.5022759437561,0.0,24.4673233032227,3.4992253780365,28.0187110900879,9.63998222351074,50.5999984741211,2.48962092399597,28.3582820892334,0.444444447755814,6.94948959350586,1.80199110507965,0.0,0.0,20.0187110900879,212.0,5.58542203903198,1.03439390659332,0.782525181770325,4.43265295028687,0.643533170223236,0.0,0.0,0.35333263874054,0.973070681095123,3.42303419113159,0.00778403365984559,10.5155553817749,,0.954155564308167,2.70790815353394,10.0,0.800000011920929,0.0,-7.53078056732193e-05,5.77777767181396,,0.0,1.28445708751678,443.019989013672,0.0,-0.0047908453270793,3.59183669090271,0.44621479511261,1181.72241210938,0.0,12.7378730773926,-0.000177898575202562,1296.48864746094,0.870790839195251,0.0,15.0,1554.90222167969,0.000870581716299057,7.16293048858643,0.20412415266037,1333.18139648438,343.0,,0.40824830532074,0.0,0.144337564706802,926.999145507812,0.866025388240814,0.0,,1.18728744983673,2.0,1.33742988109589,0
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,30.0,2.0,1.0,4.25661468505859,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0248451996594667,0.0,2.26041460037231,1.51967132091522,0.0,7.35998821258545,1.53037548065186,1.0,7.33237028121948,0.809419989585876,8.33237075805664,5.11288404464722,12.8900003433228,0.448139190673828,5.33237028121948,0.25,3.3938467502594,0.235137492418289,0.0,1.0,1.0,45.0,2.74318218231201,0.0496903993189335,0.17076064646244,1.89384686946869,0.0,0.0,0.0,0.16666667163372,0.141621857881546,1.30671286582947,0.0790878608822823,5.14285707473755,0.0,0.099380798637867,0.901047587394714,4.0,0.333333343267441,2.0,-0.045289009809494,2.34375,0.0,0.0,0.20412415266037,154.009994506836,1.0,0.00784213375300169,1.5,0.692720949649811,285.550262451172,0.0,3.53277564048767,-0.00532555440440774,294.057678222656,0.0,0.0,5.0,326.683502197266,0.00322850118391216,2.55577230453491,0.102062076330185,195.449951171875,42.0,0.0,0.288675129413605,0.0,0.102062076330185,34.0589179992676,0.40824830532074,0.0,0.0,0.433012694120407,1.0,0.40824830532074,0
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,36.0,0.0,0.0,8.10499858856201,3.0,0.0,0.0453609228134155,0.0,1.0,0.0,0.0,0.0967953726649284,0.0,3.55177116394043,1.3731781244278,0.0,127.711402893066,2.96502661705017,0.5,10.4502935409546,2.19974064826965,14.7263803482056,5.98312759399414,0.0,1.01717698574066,14.0213975906372,0.999000012874603,3.80453038215637,0.593535959720612,0.0,1.0,3.95173740386963,-1179869184.0,3.23902487754822,0.193590745329857,1.11529469490051,2.54033637046814,0.0514344498515129,0.0,0.0,0.502963483333588,0.811570227146149,1.50166130065918,0.130238905549049,9.0,0.0,0.743529796600342,1.02437734603882,4.0,999.0009765625,0.0,-0.101551689207554,3.92000007629395,0.0,0.0,0.333333343267441,184.029998779297,2.0,0.0528423488140106,2.38016533851624,,414.335418701172,0.154303357005119,3.96540641784668,-0.0143275251612067,405.963470458984,0.0833333358168602,0.0,8.0,484.187622070312,-0.0020825860556215,2.14913988113403,0.0833333358168602,342.791625976562,8000000000.0,1.0,0.471404522657394,0.0,0.16666667163372,74.2046737670898,1.13807117938995,0.16666667163372,0.0,1.04044008255005,1.0,1.13807117938995,0
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,42.0,6.0,0.0,5.65642690658569,0.0,2.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0130945695564151,0.333333343267441,3.2197105884552,0.0,0.0,11.5489377975464,1.88512098789215,0.0,10.9962759017944,1.10322093963623,12.3283681869507,7.23420429229736,29.4599990844727,0.680214941501617,10.4386529922485,0.428571432828903,4.93185186386108,0.414112567901611,0.0,,6.66418409347534,107.0,3.64626431465149,0.127976894378662,0.126679942011833,2.69067072868347,0.0587671883404255,0.0,,0.0680413842201233,0.157617628574371,1.96861410140991,0.245297655463219,8.10000038146973,,0.138951525092125,1.51341998577118,5.0,0.75,0.0,-0.0937759652733803,4.76033067703247,,0.0,0.637136876583099,310.019989013672,2.0,-0.108415715396404,3.11111116409302,0.831319272518158,410.590240478516,0.0,8.36400413513184,0.0994012281298637,430.084625244141,0.348461717367172,0.0,9.0,482.756378173828,-0.00924781616777182,3.79983568191528,0.102062076330185,381.728149414062,133.0,,0.20412415266037,0.0,0.0721687823534012,228.256210327148,0.433012694120407,0.0,,0.61237245798111,1.0,0.679412364959717,0
+InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,104.0,0.0,0.0,17.1354961395264,6.0,15.0,0.0,0.0,3.0,0.0,0.1875,0.0,1.89736664295197,10.3153896331787,5.92270755767822,0.0,37.0716972351074,6.26254415512085,0.0,37.7298355102539,3.73256421089172,39.3721618652344,19.3492431640625,82.2600021362305,2.06110692024231,38.0450286865234,0.5,12.6819801330566,1.20912551879883,0.0,0.0,39.2871360778809,593.0,9.3639612197876,0.714866280555725,0.290619105100632,6.40165042877197,0.387459248304367,0.0,0.0,0.182665541768074,0.3820461332798,4.37132024765015,1.10208320617676,26.0,0.0,0.305605411529541,2.98115539550781,0.0,1.0,0.0,-0.837706208229065,19.7530860900879,1.0,0.0186432246118784,2.03033018112183,3446.080078125,12.0,0.350542187690735,18.1728401184082,0.785784542560577,924.474060058594,0.0,17.7129859924316,0.190811038017273,914.166259765625,1.38074266910553,0.0,27.0,939.019348144531,-0.865942060947418,0.0,0.0,936.070983886719,2221.0,0.0,0.926776707172394,0.0,0.0,933.927307128906,1.43566012382507,0.0,6.0,2.03033018112183,0.0,1.88832521438599,0
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,54.0,5.0,1.0,7.03414583206177,0.0,0.0,0.0240562614053488,0.0,2.0,0.0,0.16666667163372,0.0335307456552982,0.40824830532074,3.48715615272522,2.05947661399841,1.65096366405487,14.3234071731567,2.22573184967041,1.91031968593597,13.6604595184326,1.56761157512665,16.6604595184326,8.97469139099121,35.5299987792969,0.91580218076706,18.3246440887451,0.428571432828903,5.81239175796509,0.543842554092407,1.0,,14.8773059844971,122.0,4.4239821434021,0.241511642932892,0.462041944265366,3.87456035614014,0.0851461440324783,0.0,,0.210300281643867,0.520306885242462,2.83218264579773,0.443446218967438,10.0833330154419,,0.471386075019836,2.06467866897583,3.0,0.75,1.0,-0.215441599488258,4.88888883590698,,0.0,1.19622039794922,352.029998779297,0.0,-0.00253133801743388,2.49307489395142,0.689739942550659,544.865600585938,0.0196418557316065,2.7494592666626,-0.116136096417904,602.513793945312,0.570295572280884,0.0,16.0,766.81103515625,0.253804117441177,7.30836629867554,0.0680413842201233,719.283264160156,198.0,,0.537457466125488,0.0,0.144337564706802,447.932495117188,1.4851268529892,0.0833333358168602,,2.15966129302979,3.0,2.48246502876282,0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,38.0,0.0,0.0,7.80336046218872,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.65168023109436,0.0,0.0,54.2765197753906,5.55798292160034,0.0,18.7104244232178,2.89285707473755,69.986946105957,7.0,0.0,0.0,78.4147796630859,0.333333343267441,3.25,0.0,0.0,0.0,0.0,34.0,4.5,0.0,6.56038331985474,2.25,0.0,0.0,0.0,3.38643431663513,2.47959184646606,0.0,0.292480915784836,8.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.109680347144604,1.75,0.0,0.728931486606598,0.0,7.05999994277954,2.0,-0.146240457892418,2.22222232818604,0.592920899391174,708.911071777344,3.7193877696991,0.0,0.109680347144604,771.783020019531,0.0,0.0,9.0,998.993408203125,0.0,0.0,0.0,581.665893554688,58.0,6.0,2.5,0.0,0.0,0.0,4.5,2.25,0.0,1.5,0.0,0.0,0
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,48.0,0.0,0.0,5.53642177581787,1.0,0.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,2.57668209075928,0.0,0.0,16.7826461791992,2.48267984390259,0.666666686534882,11.6592321395874,1.08977091312408,22.4910755157471,8.57735061645508,20.2299995422363,0.267012894153595,27.04514503479,0.5,4.19337558746338,0.0,0.0,0.0,10.5413064956665,55.0,5.12638854980469,0.0,1.15130972862244,3.37638831138611,0.0,1.0,0.0,0.924515426158905,0.674115240573883,0.866025388240814,0.504469215869904,10.0,1.0,0.282251864671707,0.0,0.0,1.0,0.0,-0.111231498420238,2.55999994277954,0.0,0.132423058152199,0.0,199.050003051758,3.0,-0.275249153375626,1.99111115932465,0.538465738296509,254.938232421875,0.295835375785828,0.0,0.0797630771994591,276.4599609375,0.0,0.0,15.0,383.960540771484,0.0544829741120338,0.0,0.0,298.736053466797,108.0,0.0,2.36602544784546,0.0,0.0,101.58854675293,5.4254264831543,2.19337558746338,0.0,4.39711427688599,0.0,3.31976413726807,0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,84.0,3.0,3.0,11.6019144058228,0.0,0.0,0.020833333954215,0.0,7.0,0.0,5.04674816131592,0.050983615219593,0.0,5.8783073425293,3.97268962860107,3.53277564048767,16.7744693756104,6.70864915847778,9.26410293579102,16.3320922851562,2.8702826499939,26.6641845703125,12.723614692688,20.2299995422363,1.92223536968231,26.3283672332764,0.333333343267441,7.03171062469482,1.46375644207001,0.0,0.0,27.3246440887451,154.0,8.38072967529297,0.662971496582031,2.54504346847534,4.80670404434204,0.305070132017136,0.0,0.0,2.86690592765808,3.04190325737,3.95738744735718,0.0542099289596081,14.0625,1.0,4.01235008239746,3.03390645980835,2.0,0.5,0.0,-0.022729180753231,4.34911251068115,0.0,0.5,1.39334714412689,1360.01000976562,7.0,0.00218277052044868,3.25,0.824921488761902,1162.05151367188,0.465287566184998,0.5,-0.00586500903591514,1343.06982421875,0.768928706645966,0.0,25.0,1959.61437988281,0.00385320861823857,5.11154460906982,0.0555555559694767,1870.52038574219,392.0,,3.44887828826904,0.0,0.16666667163372,1646.66882324219,4.23766851425171,0.843189537525177,0.0,6.63111352920532,4.0,9.6698064804077,0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,36.0,6.0,0.0,4.20382833480835,0.0,0.0,0.0277777779847383,0.333333343267441,0.0,0.0,0.0,0.0248451996594667,0.0,2.27456378936768,0.0,1.0,9.54893779754639,1.48871433734894,0.0,8.66418361663818,0.881731867790222,11.3283681869507,5.98312759399414,40.4599990844727,0.464163094758987,10.1028366088867,0.25,3.80453038215637,0.259390205144882,0.0,,2.66418385505676,54.0,3.23902487754822,0.0496903993189335,0.206806227564812,2.54033637046814,0.00555555569007993,0.0,,0.129099443554878,0.16243277490139,1.50166130065918,0.121545106172562,6.125,,0.137870818376541,1.02437734603882,4.0,0.333333343267441,0.0,-0.0249763056635857,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.0598856881260872,1.48760330677032,0.462202519178391,310.432037353516,0.0166666675359011,3.96540641784668,0.0249763056635857,331.359985351562,0.0833333358168602,,8.0,393.240386962891,-0.000886865018401295,4.29827976226807,0.0833333358168602,277.594329833984,60.0,,0.471404522657394,0.0,0.16666667163372,60.4979057312012,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,52.0,5.0,1.0,6.94705104827881,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0665826052427292,0.0,3.60151720046997,0.0,4.24264049530029,27.559965133667,2.75966572761536,0.0,15.4017524719238,1.8295065164566,23.8586921691895,8.43072128295898,44.0800018310547,1.30049479007721,27.7069778442383,0.400000005960464,5.1258978843689,0.474984616041183,0.0,0.0,35.3612976074219,83.0,4.70683860778809,0.240596994757652,0.84531706571579,3.40286374092102,0.0500636547803879,0.0,0.0,0.445728540420532,1.25614786148071,3.02167391777039,0.155389010906219,9.09090900421143,,1.02566778659821,1.35738360881805,3.0,0.666666686534882,1.0,-0.0541837848722935,3.59999990463257,,0.0,0.740749597549438,146.039993286133,0.0,0.0290083233267069,1.9753086566925,0.827045500278473,686.434875488281,0.095807135105133,2.38110160827637,-0.127295270562172,769.510070800781,0.235702261328697,0.0,15.0,1002.55749511719,0.0755996406078339,5.3686580657959,0.0680413842201233,902.379516601562,144.0,,0.915848970413208,1.0,0.175366476178169,525.154418945312,1.86414384841919,0.268245965242386,,3.48024153709412,3.0,3.38205671310425,0
+InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.0,138.0,10.0,2.0,13.16273021698,3.0,1.0,0.089576244354248,1.14471423625946,0.0,0.0,0.0,0.147198855876923,1.94196712970734,8.03370666503906,0.0,15.5104522705078,29.6468143463135,6.25621032714844,0.0,30.6567363739014,4.77203464508057,46.5340423583984,17.5516777038574,93.0599975585938,3.41888070106506,53.306022644043,0.5,12.0585508346558,2.45335483551025,0.0,0.0,48.4113464355469,512.0,11.124400138855,1.43301689624786,1.75835132598877,9.99233055114746,0.872915267944336,4.0,0.0,0.76551628112793,2.39826345443726,8.62665748596191,0.666153132915497,18.3673477172852,2.0,3.01021718978882,7.00285577774048,8.0,1.0,2.0,-0.294239223003387,7.55264711380005,2.0,0.0,5.02311611175537,1336.06005859375,0.0,0.161400079727173,3.45303201675415,0.94617259502411,1623.82202148438,0.174305200576782,7.91660976409912,-0.280518293380737,1957.96643066406,3.21812272071838,0.0,46.0,2842.82934570312,0.245600312948227,21.7918262481689,0.25738850235939,3028.8447265625,1424.0,0.0,1.73396909236908,2.0,0.587969958782196,2482.31469726562,4.78044605255127,0.642802536487579,2.0,8.13694477081299,4.0,12.0677890777588,0
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,98.0,5.0,1.0,11.6253547668457,2.0,1.0,0.363080412149429,0.5,2.0,0.0,0.5,0.332137167453766,0.666666686534882,6.3803915977478,1.99053585529327,1.77103018760681,35.7489128112793,6.54668951034546,2.00788974761963,24.2318420410156,3.6277871131897,45.6188163757324,13.5520420074463,46.5299987792969,1.9515814781189,31.4449653625488,0.5,8.22198104858398,1.29303812980652,0.0,0.0,28.8032245635986,292.0,8.92741012573242,0.654129087924957,2.33361291885376,6.22370290756226,0.438279777765274,1.0,0.0,2.25885272026062,2.13516902923584,3.81488442420959,0.428459763526917,14.4099721908569,1.0,2.20566248893738,3.0507926940918,4.0,1.0,1.0,-0.172083809971809,4.83555555343628,1.0,0.364507406949997,1.79766476154327,783.049987792969,2.0,-0.156778424978256,3.32179927825928,0.855293333530426,1129.82739257812,0.248154699802399,4.25141477584839,0.15294186770916,1334.72595214844,1.38413953781128,0.0,24.0,1690.16064453125,0.00575218442827463,8.66465663909912,0.534517824649811,1475.34790039062,660.0,2.0,2.87827062606812,1.0,0.611966192722321,1248.18127441406,4.65575790405273,0.873700141906738,1.0,4.4578537940979,2.0,5.38220500946045,0
+InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,56.0,5.0,0.0,5.89018821716309,0.0,0.0,0.0215165745466948,1.44224953651428,0.0,0.0,0.0,0.0215165745466948,0.0,3.04669237136841,0.0,2.94168281555176,15.4578638076782,2.01837277412415,0.0,13.660737991333,1.18732845783234,19.5420475006104,9.13782787322998,87.4899978637695,0.672928333282471,18.7084178924561,0.5,5.60906076431274,0.399838238954544,0.0,1.0,13.6567354202271,112.0,5.1747989654541,0.148555740714073,0.343054443597794,3.64094686508179,0.0573924332857132,0.0,0.0,0.220386534929276,0.319667249917984,2.47779703140259,0.504102468490601,10.0833330154419,2.0,0.30288428068161,1.94273996353149,3.0,1.0,2.0,-0.232951000332832,4.296875,2.0,0.0,1.09033453464508,157.050003051758,0.0,-0.17574118077755,2.77777767181396,0.831853210926056,478.036590576172,0.0235702265053988,2.38110160827637,0.276300132274628,531.720031738281,0.542035043239594,0.0,15.0,676.992797851562,0.0136987492442131,5.24148273468018,0.0833333358168602,593.524169921875,197.0,0.0,1.0,2.0,0.096225045621395,380.358093261719,2.03762817382812,0.333333343267441,0.0,2.01174688339233,2.0,2.56613421440125,0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,64.0,10.0,2.0,7.14336585998535,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0423489958047867,0.0,4.21164083480835,0.0,2.38110160827637,13.7744693756104,2.88317441940308,0.0,14.3320922851562,1.9888436794281,18.6641845703125,9.09601211547852,20.2299995422363,1.3354606628418,17.9962768554688,0.428571432828903,6.37700986862183,0.861140131950378,0.0,,13.9962759017944,151.0,5.32368564605713,0.345625728368759,0.491756230592728,4.43315410614014,0.18893301486969,0.0,,0.220051839947701,0.650328814983368,3.60758376121521,0.0548681356012821,9.55102062225342,,0.685604989528656,2.79330086708069,9.0,0.75,0.0,-0.0177934914827347,4.48148155212402,,0.0,1.37313032150269,420.010009765625,0.0,-0.00858548190444708,2.26843094825745,0.726621627807617,761.106994628906,0.0426901616156101,12.4071960449219,-0.00100874260533601,861.534057617188,0.885919213294983,0.0,17.0,1113.91076660156,-4.63296273665037e-05,11.3998241424561,0.185395404696465,1015.08331298828,240.0,,0.538451671600342,0.0,0.190371423959732,706.953125,1.44017744064331,0.164266422390938,,2.34362530708313,3.0,3.05891346931458,0
+InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,72.0,0.0,0.0,12.4775476455688,0.0,6.0,0.0,0.0,5.0,0.0,1.35865521430969,0.0,0.0,6.82210254669189,6.7946605682373,0.25,21.4578647613525,3.90169477462769,2.3751335144043,20.1552925109863,2.33172631263733,23.5380439758301,13.8031187057495,40.1599998474121,1.63411009311676,23.5422325134277,0.5,8.67176342010498,0.88487446308136,0.0,0.0,27.649845123291,263.0,6.46332740783691,0.591871440410614,0.511507034301758,4.25909805297852,0.156339138746262,2.0,1.0,0.359689563512802,0.735803067684174,3.62736916542053,0.763079643249512,18.0,0.0,0.707739114761353,2.1256582736969,0.0,1.0,0.0,-0.528468549251556,12.055401802063,0.0,0.0,1.47831320762634,1810.05004882812,12.0,0.049226138740778,9.60000038146973,0.952231466770172,808.315673828125,0.0,3.32123494148254,0.381618171930313,833.894470214844,0.464615613222122,0.0,20.0,956.205322265625,-0.370739459991455,4.36449432373047,0.0,994.242980957031,707.0,0.0,0.696923434734344,0.0,0.0,1034.62365722656,1.14638590812683,0.0,4.0,2.08480620384216,0.0,2.17900776863098,0
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,50.0,4.0,2.0,6.87234973907471,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.0320750139653683,0.0,3.78912019729614,2.58640933036804,1.31037068367004,11.7744693756104,2.93921828269958,2.78495335578918,11.3320922851562,1.73921644687653,14.3320922851562,8.26758480072021,17.0699996948242,0.959478914737701,13.6641836166382,0.428571432828903,5.23638200759888,0.565067112445831,1.0,0.0,8.66418361663818,113.0,4.43307065963745,0.331733167171478,0.787289381027222,3.41157078742981,0.122605517506599,1.0,0.0,0.481125235557556,0.635294377803802,2.26314687728882,0.13846130669117,9.09090900421143,,0.533577799797058,1.55943465232849,4.0,0.75,1.0,-0.0564054474234581,4.13265323638916,,0.0,1.06115663051605,419.010009765625,2.0,-0.0115168718621135,2.5,0.81294333934784,576.357177734375,0.096225045621395,4.88359355926514,-0.00465531554073095,627.252624511719,0.582466721534729,0.0,13.0,778.275756835938,-0.00187033414840698,8.04132747650146,0.0833333358168602,660.813903808594,162.0,,0.70412415266037,0.0,0.107038088142872,365.826873779297,1.53323936462402,0.16666667163372,,1.58155786991119,2.0,1.48758697509766,0
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,30.0,0.0,0.0,5.84740591049194,1.0,1.0,0.0,0.0,3.0,0.0,0.908560276031494,0.0,0.0,3.17242455482483,2.62074136734009,1.0,8.77446937561035,2.3807315826416,3.53277564048767,7.33209180831909,1.75616919994354,8.33209228515625,6.56891393661499,17.0699996948242,0.505908012390137,8.66418361663818,0.400000005960464,3.71874403953552,0.0555555559694767,1.0,0.0,4.66418409347534,52.0,2.77106428146362,0.0,1.01458752155304,2.25930571556091,0.0,2.0,0.0,0.428152352571487,0.697546303272247,0.804737865924835,0.130903840065002,8.0,0.0,0.302749425172806,0.16666667163372,0.0,0.666666686534882,1.0,-0.0452871806919575,3.9375,1.0,0.0,0.0,385.010009765625,3.0,-0.0154798505827785,2.8125,0.659735381603241,337.836486816406,0.136082768440247,0.333333343267441,-0.00441589532420039,335.172180175781,0.0,0.0,8.0,361.222198486328,-0.000265082897385582,2.82842707633972,0.0,289.51123046875,68.0,0.0,0.471404522657394,0.0,0.0,115.820037841797,1.27614235877991,0.16666667163372,0.0,1.13807117938995,0.0,0.666666686534882,0
+InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,82.0,6.0,0.0,12.0618238449097,6.0,7.0,0.0277777779847383,0.0,2.0,0.0,0.0769230797886848,0.0237628296017647,0.200000002980232,7.1980767250061,3.61924481391907,1.65096366405487,20.9089260101318,4.74297046661377,1.23798990249634,20.3286457061768,2.90296697616577,24.3803901672363,13.9244394302368,41.8199996948242,1.91042149066925,23.214204788208,0.461538463830948,9.23638248443604,1.21117663383484,0.0,,21.9928302764893,386.0,7.34416103363037,0.646665751934052,0.319223135709763,5.01911878585815,0.370756596326828,0.0,,0.22347529232502,0.432943671941757,3.94392991065979,0.278708189725876,17.0526313781738,,0.463865697383881,3.0041675567627,4.0,0.857142865657806,1.0,-0.146171599626541,10.7479343414307,,0.0,1.78693354129791,1594.03002929688,3.0,-0.0354526564478874,8.0,0.752377510070801,984.041931152344,0.0152145158499479,14.6996955871582,0.0979612991213799,1040.23107910156,1.151740193367,0.0,21.0,1213.06457519531,-0.0950894504785538,7.8262038230896,0.0833333358168602,1165.58325195312,894.0,,0.741581618785858,1.0,0.117851130664349,1035.12072753906,1.15688526630402,0.0833333358168602,,1.85069835186005,2.0,2.47696924209595,0
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,14.0,0.0,0.0,5.08528137207031,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.09583687782288,1.65096366405487,0.0,48.2580909729004,1.83553385734558,0.0,9.6526756286621,1.04791843891144,8.65267562866211,4.12132024765015,0.0,0.694365084171295,7.65267562866211,0.5,2.41421365737915,0.0,0.0,0.0,6.65267562866211,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0292395427823067,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0119648426771164,4.0,0.0,0.0,0.0,149.009994506836,2.0,-0.00245911232195795,4.0,0.818113803863525,225.033569335938,0.0,2.38110160827637,-0.000189699014299549,189.21467590332,0.0,0.0,2.0,135.48616027832,-6.11731093158596e-06,0.0,0.0,82.0307235717773,20.0,0.0,0.0,0.0,0.0,32.4839515686035,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,40.0,1.0,0.0,7.13648748397827,4.0,5.0,0.0,0.0,1.0,0.0,0.111111111938953,0.0,0.5,4.10095357894897,3.24871182441711,0.0,12.5489377975464,2.4322817325592,0.534522473812103,10.9962759017944,1.40887856483459,11.7707452774048,8.52709770202637,26.2999992370605,0.760525345802307,10.3283681869507,0.444444447755814,5.30806064605713,0.412772625684738,1.0,0.0,7.66418409347534,137.0,3.71630859375,0.188012078404427,0.0680413842201233,2.49740028381348,0.0924824476242065,0.0,0.0,0.0481125228106976,0.0481125228106976,1.30047678947449,0.272670775651932,11.0,0.0,0.0340206921100616,0.794575989246368,0.0,0.800000011920929,2.0,-0.184270486235619,8.10000038146973,1.0,0.0,0.473461717367172,566.02001953125,2.0,0.0762014463543892,7.90123462677002,0.790048122406006,421.639038085938,0.0,6.10058832168579,-0.0233154874294996,403.521545410156,0.267537385225296,0.0,9.0,388.178955078125,-0.00465518468990922,2.00414514541626,0.0,340.226745605469,206.0,0.0,0.288675129413605,1.0,0.0,274.882537841797,0.492799282073975,0.0,1.0,0.348461717367172,0.0,0.246399641036987,1
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,62.0,0.0,0.0,8.56047821044922,4.0,4.0,0.0721687823534012,0.0,3.0,0.0,0.721124768257141,0.149919837713242,0.0,4.88962888717651,3.88832259178162,0.0,12.7199764251709,5.24967098236084,1.19055080413818,12.3323707580566,3.18002581596375,19.9971122741699,9.40577697753906,52.0400009155273,2.02128219604492,15.664740562439,0.5,5.31227827072144,1.45672941207886,0.0,0.0,9.49855613708496,110.0,6.30451250076294,1.14967703819275,2.30213809013367,3.56389689445496,0.186004236340523,1.0,0.0,1.85760700702667,2.44797587394714,2.26529908180237,0.0502910949289799,10.0833330154419,0.0,2.4212372303009,1.66501092910767,0.0,1.0,0.0,-0.0120915835723281,3.04709148406982,0.0,0.311004221439362,1.53305554389954,1024.02001953125,3.0,-0.0113337887451053,2.77777767181396,0.786758959293365,786.697631835938,0.311004221439362,3.30192732810974,0.00287771923467517,882.97705078125,0.216506347060204,2.0,15.0,1233.36328125,0.000572712568100542,2.82842707633972,0.0721687823534012,971.455139160156,192.0,0.0,2.71746969223022,0.0,0.180421963334084,555.290466308594,3.06898856163025,0.433012694120407,0.0,3.36135387420654,0.0,3.32276844978333,0
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,74.0,12.0,0.0,7.7829794883728,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0436784885823727,0.0,4.42894697189331,0.0,1.53261888027191,18.7785568237305,3.0099024772644,0.0,17.8277549743652,1.8629777431488,24.6555080413818,10.6733617782593,9.22999954223633,1.14135885238647,21.6555080413818,0.5,7.23718357086182,0.761250734329224,0.0,0.0,13.8277540206909,240.0,6.48749780654907,0.276286244392395,0.370654821395874,4.93752384185791,0.143097996711731,0.0,0.0,0.262070924043655,0.395798534154892,3.60103964805603,0.244632333517075,11.484375,0.0,0.420812040567398,3.21497464179993,8.0,1.0,0.0,-0.0863670408725739,5.36507940292358,0.0,0.0,1.65425360202789,366.029998779297,0.0,-0.0182252880185843,3.5,0.754663228988647,700.469360351562,0.0,8.69190216064453,-0.019428139552474,785.176208496094,1.06531405448914,0.0,18.0,1002.00207519531,-0.111233666539192,12.3619976043701,0.16666667163372,862.959045410156,404.0,,0.98559856414795,0.0,0.284517794847488,596.886108398438,1.62954914569855,0.0,1.0,1.96420383453369,4.0,2.76322031021118,0
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,18.0,0.0,0.0,4.1069188117981,3.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.35105729103088,1.80720400810242,0.0,6.77446889877319,1.30889523029327,0.0,5.33209180831909,0.675528645515442,4.33209180831909,4.8284273147583,17.0699996948242,0.287457466125488,3.33209204673767,0.400000005960464,2.91421365737915,0.0833333358168602,1.0,0.0,2.33209204673767,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.132066652178764,6.0,0.0,0.0,0.25,0.0,0.666666686534882,1.0,-0.0442661456763744,5.0,1.0,0.0,0.0,195.009994506836,1.0,-0.0192883852869272,5.33333349227905,0.954895555973053,178.732498168945,0.0,3.96540641784668,-0.00233783689327538,157.791107177734,0.0,0.0,3.0,123.370758056641,-0.000136941438540816,0.0,0.0,83.2615280151367,35.0,0.0,0.0,0.0,0.0,45.4917640686035,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,60.0,6.0,0.0,7.18846654891968,0.0,1.0,0.0240562614053488,0.5,1.0,0.0,0.0,0.0344681032001972,0.400000005960464,3.8153703212738,1.33748066425323,1.65096366405487,16.0433826446533,2.41074442863464,0.669432938098907,15.1034860610962,1.50960218906403,20.0996704101562,9.8449354171753,69.3899993896484,0.938047885894775,20.0172805786133,0.428571432828903,6.14706563949585,0.542672276496887,0.0,,17.6532287597656,141.0,5.35290861129761,0.23803748190403,0.454575330018997,3.91988563537598,0.114446640014648,0.0,,0.253192245960236,0.509370684623718,3.04739737510681,0.22432616353035,11.0769233703613,,0.484732776880264,2.15503549575806,3.0,0.75,0.0,-0.058200765401125,5.02422142028809,,0.0,1.20045137405396,373.049987792969,2.0,-0.0277833975851536,3.0,0.935338020324707,569.604309082031,0.0322748608887196,2.44948983192444,-0.072716124355793,631.015258789062,0.754487633705139,1.0,17.0,809.54248046875,-0.0327961854636669,6.39105892181396,0.0680413842201233,750.838500976562,250.0,,0.909242510795593,0.0,0.155437618494034,511.282897949219,1.88713550567627,0.232307806611061,,2.71081566810608,3.0,3.3209023475647,0
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,34.0,0.0,0.0,8.69213008880615,4.0,6.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,6.68154048919678,2.89807415008545,0.0,22.2555065155029,4.371009349823,0.0,15.6791410446167,2.84077024459839,11.3395700454712,7.65685415267944,50.5999984741211,1.83195126056671,10.3395700454712,0.444444447755814,4.91421365737915,1.17038512229919,0.0,0.0,9.33957004547119,122.0,3.12132024765015,0.739198923110962,0.0,1.95710682868958,0.493686228990555,0.0,0.0,0.0,0.0,1.20710682868958,0.0553007423877716,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0339591838419437,9.0,0.0,0.0,0.426776707172394,639.02001953125,2.0,0.00485041877254844,9.14285755157471,0.683770179748535,636.993957519531,0.0,7.47342491149902,0.0015949261141941,587.43359375,0.239276692271233,0.0,7.0,524.813903808594,0.00121087522711605,0.0,0.0,449.368469238281,165.0,0.0,0.0,0.0,0.0,381.743591308594,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,10.0,0.0,0.0,4.37817478179932,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.59583687782288,1.41421353816986,0.0,47.2580909729004,1.48198056221008,0.0,8.65267562866211,0.981980502605438,7.65267562866211,3.41421365737915,0.0,0.0,6.65267562866211,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0292397048324347,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0119639169424772,3.0,0.0,0.0,0.0,88.0100021362305,2.0,-0.00245509226806462,4.0,0.435103386640549,167.500930786133,0.0,1.0,-0.00020084239076823,132.469711303711,0.0,0.0,1.0,80.8474044799805,0.0,0.0,0.0,32.1213531494141,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,24.0,0.0,0.0,4.24264049530029,6.0,6.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,6.0,2.12132024765015,0.0,6.0,1.5,6.0,4.24264049530029,0.0,1.06066012382507,3.0,0.0,3.0,0.75,0.0,0.0,0.0,36.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,4.16666650772095,0.0,0.0,0.75,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,294.0,0.0,0.0,1.33333337306976,0.299616307020187,257.709838867188,0.0,9.1254653930664,0.0,257.709838867188,0.0,0.0,3.0,257.709838867188,0.0,0.0,0.125,128.854919433594,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,10.0,0.0,0.0,2.65432047843933,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.28426694869995,1.41421353816986,0.0,4.35998821258545,0.511667251586914,0.0,3.16618514060974,0.15811388194561,2.16618514060974,3.41421365737915,23.7900009155273,0.0,1.16618525981903,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0985156670212746,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0160895828157663,3.0,0.0,0.0,0.0,52.0099983215332,1.0,-0.0282708369195461,4.0,0.718672454357147,77.4922561645508,0.0,1.0,-0.00489741191267967,60.7300796508789,0.0,0.0,1.0,36.895450592041,0.0,0.0,0.0,14.7974395751953,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,36.0,3.0,0.0,4.76037120819092,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0340200066566467,0.0,2.47770094871521,0.0,1.0,16.8472099304199,1.67135083675385,0.0,10.6161994934082,1.0306168794632,15.3905649185181,5.98312759399414,33.1199989318848,0.496889412403107,15.8872041702271,0.25,3.80453038215637,0.268360584974289,0.0,1.0,4.28382921218872,54.0,3.23902487754822,0.0680400133132935,0.342407494783401,2.54033637046814,0.0109108947217464,0.0,0.0,0.191322863101959,0.256613433361053,1.50166130065918,0.174045920372009,6.125,1.0,0.217172205448151,1.02437734603882,3.0,0.333333343267441,2.0,-0.0772964432835579,2.51999998092651,0.0,0.0,0.333333343267441,88.0299987792969,0.0,-0.0458218418061733,1.48760330677032,0.464667469263077,354.185516357422,0.0327326841652393,2.38110160827637,0.0573931410908699,378.327575683594,0.0833333358168602,0.0,8.0,449.601135253906,-0.0212978087365627,2.94168281555176,0.0833333358168602,317.459136962891,60.0,1.0,0.471404522657394,0.0,0.16666667163372,69.1072845458984,1.13807117938995,0.16666667163372,0.0,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,64.0,4.0,2.0,9.07907676696777,0.0,2.0,0.0277777779847383,0.0,3.0,0.0,0.516459047794342,0.0416666679084301,0.0,5.04576730728149,4.86080026626587,1.65096366405487,15.1344566345215,3.34692239761353,2.63993310928345,14.8306474685669,2.315678358078,19.3841133117676,10.5520420074463,20.3099994659424,1.4714879989624,20.660737991333,0.428571432828903,6.68507051467896,0.730466902256012,0.0,0.0,17.660737991333,153.0,5.46755027770996,0.349321097135544,0.783032476902008,4.51285171508789,0.177195966243744,0.0,1.0,0.407446950674057,0.987431168556213,3.37571668624878,0.196656435728073,12.0714282989502,0.0,0.900614023208618,2.05620241165161,4.0,0.75,1.0,-0.136885419487953,5.77777767181396,1.0,0.0,1.07868075370789,779.02001953125,5.0,0.0705021992325783,3.27272725105286,0.706647098064423,797.337768554688,0.0380362905561924,5.08756160736084,-0.0294865146279335,874.696411132812,0.656120359897614,0.0,19.0,1105.91613769531,0.00964931026101112,8.1523790359497,0.0833333358168602,1074.99365234375,307.0,,0.814458549022675,1.0,0.131445854902267,832.702331542969,1.98831474781036,0.19245009124279,,2.9260528087616,2.0,3.41326022148132,0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,24.0,0.0,0.0,4.90824842453003,0.0,0.0,0.0,0.0,4.0,0.0,2.44948983192444,0.0,0.0,2.11237239837646,0.0,0.0,6.77446889877319,2.31649661064148,0.0,5.66418409347534,0.61237245798111,7.99627590179443,5.207106590271,9.22999954223633,0.0,3.0,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.61237245798111,1.06066012382507,0.0,0.0,0.0,1.11237239837646,0.20412415266037,0.0,0.168171614408493,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0867317318916321,1.63265311717987,0.0,0.20412415266037,0.0,259.010009765625,3.0,-0.0128095149993896,5.33333349227905,0.608366429805756,208.438781738281,0.0,0.0,0.0154554387554526,198.32487487793,0.0,0.0,3.0,230.946090698242,0.0,0.0,0.0,79.263427734375,28.0,0.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,1.0,0.353553384542465,0.0,0.0,0
+InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0,72.0,12.0,0.0,8.03779315948486,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0391895808279514,0.0,4.60287141799927,0.0,0.793700516223907,16.4944458007812,3.05194687843323,0.0,17.024450302124,1.88684296607971,21.6612949371338,10.5102252960205,44.9500007629395,1.129429936409,18.9936656951904,0.5,7.34333658218384,0.733363449573517,0.0,,12.3292036056519,246.0,6.20728397369385,0.247645229101181,0.32486554980278,4.84333658218384,0.115817748010159,0.0,,0.223606795072556,0.320605665445328,3.56500959396362,0.122532144188881,11.484375,,0.31369560956955,2.99202513694763,9.0,1.0,0.0,-0.0151886167004704,5.91499996185303,,0.0,1.54319143295288,466.029998779297,0.0,-0.0406317636370659,3.81096410751343,0.961654782295227,764.685791015625,0.0,10.268575668335,-0.00580787239596248,841.208984375,0.90241128206253,0.0,17.0,1033.84521484375,-0.0391524136066437,9.12838077545166,0.185395404696465,872.560852050781,420.0,,0.696923434734344,0.0,0.214427679777145,586.196228027344,1.2742737531662,0.0,,1.52986979484558,3.0,1.92463731765747,0
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,20.0,0.0,1.0,4.88910722732544,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.66422772407532,1.0,0.0,21.4255065917969,1.55178368091583,1.0,8.90347480773926,1.13389337062836,8.90347480773926,4.99156379699707,0.0,0.321428567171097,11.8069496154785,0.5,2.80806040763855,0.0,0.0,0.0,8.71275329589844,29.0,1.92166829109192,0.0,0.400891870260239,1.39384686946869,0.0,0.0,0.0,0.176776692271233,0.227284327149391,0.288675129413605,0.0975742936134338,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.048042967915535,3.20000004768372,0.0,0.0,0.0,91.0199966430664,2.0,0.0221733059734106,3.0,0.693244993686676,290.575775146484,0.0,0.5,-0.0470553115010262,268.065887451172,0.0,0.0,4.0,249.004043579102,0.0241378266364336,2.0,0.0,155.134475708008,31.0,2.0,0.288675129413605,1.0,0.0,31.1350059509277,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,1
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,82.0,0.0,0.0,13.9392910003662,2.0,3.0,0.0,0.200000002980232,4.0,0.0,0.793700516223907,0.0,1.92224907875061,9.76392078399658,2.58456468582153,1.65096366405487,41.552734375,9.78234958648682,2.60027813911438,38.9669189453125,7.77814102172852,51.7453994750977,14.8889055252075,138.259994506836,4.95241498947144,46.610107421875,0.444444447755814,8.91836261749268,3.24008440971375,0.0,0.0,44.8924179077148,251.0,7.3774790763855,1.84157657623291,4.71259880065918,5.4974422454834,0.96600329875946,1.0,0.0,2.54792833328247,5.73584890365601,3.507000207901,0.866661727428436,19.0,0.0,5.20302581787109,2.22840571403503,0.0,0.800000011920929,2.0,-0.566419005393982,9.83364868164062,2.0,0.335410207509995,1.44038736820221,1027.08996582031,4.0,0.359758257865906,7.37279987335205,0.910636842250824,1081.07934570312,0.0416666679084301,0.685006737709045,-0.214574784040451,1187.5966796875,0.83536410331726,0.0,25.0,1486.51208496094,-0.477301210165024,3.79021191596985,0.0,1519.185546875,738.0,0.0,1.61782073974609,2.0,0.0,1433.15270996094,3.07915759086609,0.117851130664349,4.0,3.79847741127014,0.0,4.12832593917847,0
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,60.0,0.0,0.0,6.55204153060913,6.0,6.0,0.272165536880493,0.0,0.0,0.0,0.0,0.577350258827209,0.0,4.89897966384888,0.0,3.0,10.0,4.87831497192383,0.0,12.0,4.0,18.0,6.55204153060913,0.0,3.98312759399414,12.0,0.25,4.89897966384888,3.26598644256592,0.0,0.0,3.0,84.0,4.87831497192383,2.20345520973206,1.41421353816986,4.0,1.33333337306976,4.0,0.0,0.81649661064148,2.81649661064148,3.98312759399414,0.0,5.625,0.0,3.81765508651733,3.26598644256592,0.0,0.333333343267441,0.0,0.0,1.77777779102325,0.0,0.0,2.20345520973206,694.0,0.0,0.0,0.777777791023254,0.268679767847061,698.525695800781,0.0,6.52912902832031,0.0,849.596374511719,1.33333337306976,0.0,12.0,1242.92724609375,0.0,13.856406211853,0.272165536880493,849.596374511719,96.0,0.0,0.81649661064148,0.0,0.577350258827209,195.138717651367,1.41421353816986,0.0,0.0,2.81649661064148,0.0,3.81765508651733,0
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,34.0,0.0,0.0,6.1370677947998,6.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.65432047843933,0.0,0.0,10.7199764251709,2.2304413318634,0.0,9.33237075805664,1.32716023921967,8.33237075805664,7.65685415267944,47.5800018310547,0.761667251586914,7.33237028121948,0.444444447755814,4.91421365737915,0.41358008980751,0.0,0.0,6.33237028121948,122.0,3.12132024765015,0.204056948423386,0.0,1.95710682868958,0.0871516987681389,0.0,0.0,0.0,0.0,1.20710682868958,0.196927860379219,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.032428715378046,9.0,0.0,0.0,0.426776707172394,351.019989013672,0.0,-0.0564901493489742,9.14285755157471,0.81193345785141,358.535797119141,0.0,11.2405834197998,-0.00824443250894547,341.387145996094,0.239276692271233,0.0,7.0,308.104827880859,0.00375056429766119,0.0,0.0,262.674133300781,165.0,0.0,0.0,0.0,0.0,212.838973999023,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,52.0,6.0,1.0,7.40808582305908,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0665826052427292,0.0,3.82605147361755,0.825481832027435,3.14734530448914,27.1999759674072,3.02399039268494,1.70914804935455,15.2355670928955,1.85823261737823,23.471134185791,8.43072128295898,17.0699996948242,1.31655657291412,24.4228706359863,0.5,5.10906076431274,0.583172500133514,0.0,0.0,27.164134979248,95.0,4.80337953567505,0.374105483293533,0.838507831096649,3.35415959358215,0.0475158058106899,0.0,0.0,0.526876509189606,1.12839567661285,2.6792049407959,0.177293866872787,9.09090900421143,,0.993425488471985,1.46274888515472,3.0,1.0,0.0,-0.0383771881461143,3.59999990463257,,0.0,1.04373681545258,179.029998779297,1.0,-0.0222157519310713,2.21453285217285,0.845437586307526,671.4677734375,0.0767083391547203,1.65096366405487,-0.0529356710612774,745.075927734375,0.196418553590775,0.0,14.0,961.0703125,0.0392295382916927,6.83080291748047,0.0680413842201233,830.575073242188,150.0,,0.993793487548828,1.0,0.175366476178169,471.058563232422,1.83847367763519,0.232307806611061,,2.72335362434387,3.0,2.77096581459045,0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,24.0,1.0,0.0,5.02956867218018,3.0,3.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.0,2.76478433609009,2.62074136734009,0.0,7.77446889877319,1.80556845664978,1.0,6.33209180831909,0.882392168045044,6.66418409347534,5.69867038726807,17.0699996948242,0.425722181797028,4.33209180831909,0.400000005960464,3.27005553245544,0.248945474624634,0.0,0.0,3.33209204673767,47.0,2.53607535362244,0.0,0.102062076330185,1.13502776622772,0.0,0.0,0.0,0.144337564706802,0.0721687823534012,0.61237245798111,0.121041655540466,7.0,0.0,0.0721687823534012,0.40824830532074,0.0,0.666666686534882,0.0,-0.0234891343861818,4.16666650772095,1.0,0.0,0.0,282.010009765625,2.0,-0.035192534327507,6.0,0.95544958114624,240.251922607422,0.0,2.38110160827637,-0.00172984669916332,221.124282836914,0.0,0.0,4.0,204.05598449707,-0.000106045532447752,1.65096366405487,0.0,136.50715637207,52.0,0.0,0.40824830532074,1.0,0.0,89.5338745117188,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.20412415266037,0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,62.0,12.0,0.0,7.27350282669067,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,4.32136726379395,0.0,0.5,13.3599882125854,2.85705089569092,0.0,14.3323707580566,1.83625328540802,17.6647415161133,8.93287467956543,12.0299997329712,1.20963907241821,14.664740562439,0.5,6.44948959350586,0.78468644618988,0.0,0.0,10.3323707580566,174.0,5.24377393722534,0.286372244358063,0.27578341960907,4.11615657806396,0.160375073552132,0.0,0.0,0.16666667163372,0.359116762876511,3.31708836555481,0.0349450334906578,9.55102062225342,,0.364411175251007,2.63299322128296,10.0,1.0,0.0,-0.0157572962343693,5.02422142028809,,0.0,1.23148417472839,469.010009765625,0.0,-0.00495727034285665,3.0,0.840761065483093,739.75537109375,0.0,13.9952611923218,0.00224458891898394,814.43408203125,0.833333313465118,0.0,14.0,995.543273925781,0.000875008758157492,8.07939052581787,0.20412415266037,833.965148925781,264.0,,0.40824830532074,0.0,0.144337564706802,588.9658203125,0.813052535057068,0.0,,1.27903914451599,2.0,1.57908487319946,0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,48.0,3.0,3.0,6.6019139289856,0.0,0.0,0.020833333954215,0.0,3.0,0.0,0.75,0.0718169510364532,0.0,3.3783073425293,2.38110160827637,3.53277564048767,10.7744693756104,2.74732422828674,5.4989185333252,10.3320922851562,1.63539826869965,14.6641836166382,7.72361469268799,20.2299995422363,1.17240214347839,14.3283681869507,0.400000005960464,4.60906076431274,0.454488426446915,0.0,,7.33209180831909,76.0,4.39026069641113,0.257469356060028,0.760794341564178,3.34344482421875,0.0186339002102613,0.0,,0.511243522167206,1.05508720874786,2.35571956634521,0.0554654262959957,8.10000038146973,,0.97766613960266,1.30466866493225,2.0,0.666666686534882,0.0,-0.0229606665670872,2.93877553939819,,0.0,0.69780433177948,394.010009765625,3.0,0.00449051754549146,1.75,0.511587560176849,536.335998535156,0.0645497217774391,0.5,-0.0141614200547338,590.284484863281,0.111111111938953,0.0,13.0,774.794738769531,0.0108567327260971,5.11154460906982,0.0555555559694767,652.351623535156,110.0,,0.952529728412628,0.0,0.222222223877907,303.747253417969,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,56.0,0.0,0.0,12.3679056167603,0.0,5.0,0.0,0.0,3.0,0.0,0.381571412086487,0.0,0.0,10.1785268783569,3.74262523651123,0.0,39.5826110839844,10.1363344192505,0.0,35.3139381408691,7.97686815261841,42.5378799438477,10.8639612197876,110.959999084473,6.64284229278564,35.5415649414062,0.444444447755814,6.6819806098938,4.66457080841064,0.0,0.0,32.2320251464844,180.0,5.12132024765015,3.33097386360168,3.29203581809998,3.3409903049469,2.44410824775696,0.0,0.0,2.19089031219482,4.97582483291626,2.56066012382507,0.323851048946381,14.0,0.0,4.23374700546265,1.24371838569641,0.0,0.800000011920929,0.0,-0.247291162610054,8.31999969482422,0.0,0.335410207509995,0.728553414344788,842.059997558594,8.0,0.179173097014427,7.03999996185303,0.867984473705292,974.154479980469,0.0,2.70865225791931,-0.112907931208611,1006.76617431641,0.426776707172394,0.0,15.0,1127.88452148438,-0.0558276250958443,0.0,0.0,1077.31469726562,356.0,0.0,0.926776707172394,0.0,0.0,950.176452636719,1.43566012382507,0.0,2.0,2.31066012382507,0.0,1.73299515247345,0
+InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.0,64.0,5.0,1.0,7.81709241867065,5.0,4.0,0.115408346056938,0.0,0.0,0.0,0.0,0.0974529832601547,0.0,5.10738754272461,0.0,2.38110160827637,13.7744693756104,3.86898136138916,0.0,14.3320922851562,2.95720601081848,18.6641845703125,9.09601211547852,20.2299995422363,2.20034623146057,17.9962768554688,0.428571432828903,6.37700986862183,1.58622527122498,0.0,0.0,13.9962759017944,151.0,5.32368564605713,0.681880831718445,0.791937947273254,4.43315410614014,0.396014004945755,2.0,0.0,0.319485425949097,1.15334379673004,3.60758376121521,0.0787063166499138,9.55102062225342,1.0,1.3539696931839,2.79330086708069,5.0,0.75,0.0,-0.021764824166894,4.48148155212402,0.0,0.0,1.37313032150269,744.010009765625,0.0,-0.0196638964116573,2.26843094825745,0.725555837154388,794.780578613281,0.0765515118837357,12.4071960449219,0.00064987363293767,900.232055664062,0.885919213294983,0.0,17.0,1163.80651855469,0.00132326711900532,11.3998241424561,0.185395404696465,1059.57580566406,240.0,0.0,0.538451671600342,0.0,0.190371423959732,736.548522949219,1.44017744064331,0.164266422390938,0.0,2.34362530708313,1.0,3.05891346931458,0
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,3.0,36.0,0.0,0.0,5.80058479309082,0.0,3.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,2.87536883354187,5.90777826309204,0.0,10.3599882125854,1.75753450393677,0.0,9.49855613708496,0.944681644439697,9.49855613708496,7.81999111175537,3.24000000953674,0.55500340461731,9.49855613708496,0.5,4.84606504440308,0.193649172782898,0.0,0.0,9.0,81.0,3.23205089569092,0.0559016987681389,0.237170830368996,2.09077024459839,0.0,0.0,1.0,0.15811388194561,0.255516052246094,1.65775752067566,0.137965649366379,10.0,0.0,0.136930644512177,0.866025388240814,0.0,1.0,0.0,-0.134289294481277,7.11111116409302,0.0,0.0,0.433012694120407,234.009994506836,3.0,0.106705017387867,5.53086423873901,0.98052477836609,405.862365722656,0.0,6.37712240219116,-0.0455887913703918,402.781585693359,0.0,0.0,9.0,417.742858886719,-0.000863379798829556,0.0,0.0,381.503784179688,138.0,0.0,0.20412415266037,0.0,0.0,309.803619384766,0.433012694120407,0.0,0.0,0.739198923110962,0.0,0.61237245798111,0
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,18.0,0.0,0.0,4.0685338973999,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.2304413318634,1.31037068367004,0.0,7.13445711135864,1.07716023921967,0.0,5.66446256637573,0.538580119609833,4.66446256637573,4.8284273147583,32.2599983215332,0.255833625793457,3.55346608161926,0.400000005960464,2.91421365737915,0.079056940972805,0.0,0.0,2.33209204673767,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.158862069249153,6.0,1.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0632346495985985,5.0,0.0,0.0,0.0,226.020004272461,4.0,-0.0640473663806915,5.33333349227905,0.96907901763916,178.663284301758,0.0,1.65096366405487,0.0677055940032005,157.189636230469,0.0,0.0,3.0,123.331535339355,-0.0153458695858717,0.0,0.0,85.7261734008789,35.0,0.0,0.0,0.0,0.0,49.2192535400391,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,18.0,4.0,0.0,4.30940103530884,0.0,0.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.0,2.15470051765442,3.61440801620483,0.0,6.0,1.05156683921814,0.0,5.0,0.496011286973953,4.0,4.8284273147583,0.0,0.222222223877907,3.0,0.400000005960464,2.91421365737915,0.111111111938953,4.0,0.0,2.0,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.00322314188815653,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0013001092011109,5.0,0.0,0.0,0.0,195.0,2.0,-4.49999570264481e-05,5.33333349227905,0.623282968997955,230.989303588867,0.0,3.96540641784668,0.00037234285264276,201.844818115234,0.0,0.0,3.0,160.094619750977,-0.00156657095067203,0.0,0.0,112.805770874023,35.0,0.0,0.0,0.0,0.0,66.7220077514648,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,46.0,0.0,0.0,9.11999607086182,0.0,0.0,0.0,0.0,6.0,0.0,4.32809972763062,0.0,0.0,5.18359327316284,0.0,0.0,22.2555065155029,7.30358934402466,0.0,18.4673233032227,3.6516854763031,27.3582820892334,8.41421318054199,50.5999984741211,1.68539321422577,17.0187110900879,0.400000005960464,4.207106590271,2.52809000015259,0.0,0.0,6.0,74.0,5.62132024765015,0.0,3.37078642845154,1.625,0.0,0.0,0.0,4.17999362945557,2.80898880958557,0.75,0.0196872893720865,10.0,0.0,5.61797761917114,1.125,0.0,0.666666686534882,0.0,0.00226076738908887,2.93877553939819,0.0,1.05999791622162,0.0,639.02001953125,6.0,-0.0132690677419305,9.14285755157471,0.833685100078583,909.141418457031,0.0,0.0,-0.00348744099028409,954.89501953125,0.0,0.0,7.0,1181.5283203125,0.00342542259022593,0.0,0.0,682.0400390625,127.0,0.0,3.12132024765015,0.0,0.0,544.869812011719,1.5,0.0,0.0,1.25,0.0,2.5,0
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,84.0,11.0,1.0,10.203085899353,0.0,0.0,0.0518340393900871,0.0,0.0,0.0,0.0,0.091753140091896,0.200000002980232,5.62592029571533,0.0,3.23105955123901,33.9744453430176,4.18271827697754,0.0,22.8997497558594,2.85997247695923,33.4674110412598,12.2507123947144,26.2999992370605,1.61584985256195,40.5122566223145,0.5,8.18587207794189,1.0370796918869,1.0,0.0,25.4959201812744,274.0,7.17625284194946,0.493082731962204,1.09406077861786,5.84220790863037,0.250931710004807,0.0,0.0,0.559634625911713,1.00937259197235,4.33170986175537,0.312301576137543,13.4320983886719,,1.07637071609497,3.44466972351074,7.0,1.0,1.0,-0.11192474514246,6.25,,0.0,2.07976794242859,404.040008544922,0.0,-0.0392301380634308,3.72889423370361,0.782906055450439,1053.9765625,0.107142858207226,8.4110107421875,-0.0194635111838579,1191.32189941406,1.35886800289154,0.0,23.0,1552.82861328125,-0.0845113769173622,13.8095893859863,0.151374712586403,1411.50964355469,556.0,,1.08377695083618,0.0,0.302046418190002,1025.44458007812,2.33387970924377,0.16666667163372,,2.97453165054321,5.0,3.86205959320068,0
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,48.0,5.0,1.0,7.00807189941406,3.0,3.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0356793627142906,0.0,4.17070245742798,2.05068492889404,0.333333343267441,11.3599882125854,2.845134973526,0.377964466810226,11.1661853790283,1.79872441291809,13.3323707580566,8.10444831848145,26.0200004577637,1.06520485877991,11.3323707580566,0.5,5.3256983757019,0.76361358165741,0.0,,7.16618537902832,129.0,4.26812601089478,0.34436047077179,0.33052721619606,3.10135436058044,0.154744729399681,0.0,,0.214076176285744,0.35010626912117,2.11058974266052,0.0165861845016479,9.09090900421143,,0.396364331245422,1.79753708839417,4.0,1.0,0.0,-0.00550848431885242,4.79289960861206,,0.0,0.891010880470276,566.010009765625,1.0,-0.00387956527993083,3.26530623435974,0.718197047710419,582.018005371094,0.0,8.56995296478271,-0.000308232178213075,615.16796875,0.402368932962418,1.0,11.0,721.422973632812,0.00419229129329324,7.17834424972534,0.0833333358168602,597.119262695312,174.0,,0.492799282073975,0.0,0.142258897423744,365.232666015625,0.841260969638824,0.0,,0.95495480298996,2.0,1.26661968231201,0
+InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0,80.0,5.0,1.0,10.7184152603149,1.0,3.0,0.0320750139653683,0.25,2.0,0.0,0.125,0.0226804614067078,1.41421353816986,6.05789613723755,2.84960174560547,3.30192732810974,21.0978755950928,3.74640512466431,1.83659911155701,19.9925518035889,2.42487955093384,25.5414905548096,13.3804693222046,52.5999984741211,1.59838962554932,26.3209190368652,0.444444447755814,8.6850700378418,1.00626921653748,0.0,0.0,28.0904273986816,249.0,6.93551063537598,0.487436830997467,0.606017112731934,5.28008127212524,0.267081439495087,1.0,,0.316138237714767,0.757164776325226,4.17203426361084,0.562454223632812,16.0555553436279,,0.813956320285797,2.80516242980957,5.0,0.800000011920929,2.0,-0.290809392929077,8.99173545837402,,0.0,1.62443268299103,990.039978027344,4.0,0.122864536941051,5.68047332763672,0.876133561134338,897.025817871094,0.0340206921100616,8.42936229705811,-0.390939861536026,980.922912597656,0.972706854343414,0.0,23.0,1214.66809082031,0.432518512010574,10.5222234725952,0.102062076330185,1225.19287109375,636.0,,0.811611413955688,2.0,0.0721687823534012,1121.29919433594,1.88854146003723,0.19245009124279,,2.9395010471344,1.0,3.74841833114624,0
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,70.0,0.0,0.0,11.7040605545044,8.0,10.0,0.0,0.142857149243355,2.0,0.0,0.0666666701436043,0.0,1.06904494762421,7.01516723632812,3.47721409797668,0.200000002980232,21.0978755950928,4.35515403747559,0.565685451030731,18.9925518035889,2.53368306159973,21.5414905548096,13.6399822235107,52.5999984741211,1.3436963558197,19.6567363739014,0.466666668653488,8.70190715789795,0.776073515415192,0.0,0.0,18.6567363739014,380.0,6.48636436462402,0.479556053876877,0.16666667163372,4.24480056762695,0.251981914043427,0.0,0.0,0.117851130664349,0.176776692271233,2.75987219810486,0.536570012569427,18.0,0.0,0.16666667163372,1.76585531234741,0.0,0.875,2.0,-0.333994030952454,13.4320983886719,2.0,0.0,1.21032977104187,1543.0400390625,4.0,0.121945731341839,13.2871971130371,0.64102178812027,734.391906738281,0.0,10.4985466003418,-0.032109722495079,728.161254882812,0.674646198749542,0.0,17.0,748.130004882812,0.0332669951021671,5.6851863861084,0.0,705.587524414062,859.0,0.0,0.577350258827209,2.0,0.0,661.895568847656,0.81649661064148,0.0,2.0,0.866025388240814,0.0,0.81649661064148,0
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,34.0,2.0,1.0,6.3998122215271,2.0,2.0,0.0,0.0,3.0,0.0,0.721124768257141,0.0,0.0,3.2546010017395,3.12012577056885,0.25,9.77446937561035,2.52216458320618,2.68328166007996,8.33209228515625,1.04898548126221,9.66418361663818,7.27602100372314,17.0699996948242,0.564107060432434,6.33209180831909,0.5,4.1258978843689,0.245969131588936,1.0,0.0,5.33209180831909,76.0,3.71859741210938,0.203263133764267,0.306186228990555,1.56294882297516,0.0,0.0,0.0,0.433012694120407,0.203263133764267,0.934347689151764,0.127675086259842,9.0,0.0,0.101631566882133,0.471404522657394,0.0,1.0,0.0,-0.0230213887989521,4.83950614929199,1.0,0.0,0.471404522657394,412.010009765625,3.0,-0.0375570096075535,8.0,0.80708771944046,382.160522460938,0.0,2.38110160827637,-0.0143013447523117,367.763519287109,0.0,0.0,6.0,376.451599121094,0.00411556288599968,3.30192732810974,0.0,265.290100097656,108.0,0.0,0.81649661064148,2.0,0.0,206.350921630859,0.577350258827209,0.0,0.0,0.40824830532074,0.0,0.235702261328697,0
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,26.0,0.0,0.0,7.20660161972046,5.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.59583711624146,2.00414514541626,0.0,51.2580909729004,2.89619398117065,0.0,12.6526756286621,1.79791843891144,11.6526756286621,6.24264049530029,0.0,1.09454369544983,10.6526756286621,0.428571432828903,3.91421365737915,0.648959219455719,0.0,0.0,9.6526756286621,74.0,2.41421365737915,0.370495140552521,0.0,1.45710682868958,0.24549512565136,0.0,0.0,0.0,0.0,0.853553414344788,0.0292395427823067,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.011964843608439,7.0,0.0,0.0,0.25,428.010009765625,2.0,-0.0024591232649982,7.19999980926514,0.892717897891998,399.975402832031,0.0,7.47342491149902,-0.000189749858691357,363.579956054688,0.125,0.0,5.0,308.427764892578,-5.97926509726676e-06,0.0,0.0,251.769500732422,84.0,0.0,0.0,0.0,0.0,194.621551513672,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.0,68.0,5.0,1.0,10.4134693145752,8.0,8.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0320644564926624,0.0,6.6056342124939,2.26545667648315,0.333333343267441,16.7744693756104,4.53776741027832,0.19245009124279,16.3320922851562,3.00534558296204,18.6641845703125,11.6399822235107,20.2299995422363,1.94884550571442,16.6641845703125,0.461538463830948,7.8256983757019,1.31613290309906,0.0,0.0,12.3320922851562,317.0,6.03589296340942,0.758106887340546,0.305482387542725,4.35135412216187,0.455994307994843,0.0,0.0,0.192386731505394,0.330354064702988,3.00790977478027,0.0561558976769447,14.0625,,0.346936464309692,2.36682486534119,4.0,0.857142865657806,0.0,-0.0182656440883875,9.0740737915039,,0.0,1.34950733184814,1360.01000976562,1.0,-0.0116285877302289,7.05817174911499,0.906186699867249,844.865783691406,0.0,18.6067581176758,-0.000778372399508953,878.37109375,0.773894667625427,0.0,16.0,980.807983398438,0.0079177813604474,7.14251279830933,0.0833333358168602,870.217651367188,594.0,,0.492799282073975,0.0,0.142258897423744,662.081115722656,0.841260969638824,0.0,,0.95495480298996,2.0,1.23672640323639,0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,50.0,6.0,0.0,6.15104198455811,0.0,0.0,0.0277777779847383,0.200000002980232,1.0,0.0,0.0,0.0248451996594667,0.0,3.22177743911743,0.80820620059967,1.65096366405487,12.9089260101318,2.1477313041687,1.31037068367004,11.9965543746948,1.16398668289185,16.0482978820801,8.26758480072021,52.8199996948242,0.733024716377258,13.8821125030518,0.5,5.19837713241577,0.436364114284515,0.0,,10.494553565979,101.0,4.65136957168579,0.130977600812912,0.28908109664917,3.06327271461487,0.0515258498489857,0.0,,0.229099437594414,0.329144209623337,2.34871697425842,0.193338453769684,9.09090900421143,,0.328480511903763,1.79927670955658,4.0,1.0,1.0,-0.0884026512503624,4.13265323638916,,0.0,0.694305300712585,290.029998779297,1.0,-0.0306450296193361,2.84444451332092,0.89695554971695,499.414001464844,0.0166666675359011,3.96540641784668,0.0540235042572021,540.00927734375,0.34104311466217,0.0,12.0,664.541748046875,-0.0462022200226784,5.02304172515869,0.0833333358168602,555.12841796875,158.0,,0.810617208480835,1.0,0.142258897423744,362.627777099609,1.23429620265961,0.117851130664349,,1.66298806667328,2.0,2.23812651634216,0
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,20.0,0.0,0.0,4.27005577087402,1.0,1.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,2.20689940452576,1.63299322128296,0.0,6.77446889877319,1.79621577262878,2.0,5.33209180831909,0.56762957572937,5.33209180831909,4.99156379699707,17.0699996948242,0.19245009124279,3.33209204673767,0.5,2.77005553245544,0.0,1.0,0.0,2.66418385505676,31.0,2.18252205848694,0.0,0.235702261328697,0.866025388240814,0.0,1.0,0.0,0.40824830532074,0.096225045621395,0.577350258827209,0.132057368755341,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0442985966801643,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0193438325077295,5.33333349227905,0.706087470054626,191.229797363281,0.0,1.0,-0.00210653175599873,175.201019287109,0.0,0.0,3.0,160.587356567383,-0.000279725209111348,1.41421353816986,0.0,80.716552734375,32.0,0.0,0.40824830532074,0.0,0.0,38.0709648132324,0.288675129413605,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.0,106.0,9.0,1.0,11.9560508728027,3.0,6.0,0.137133896350861,0.0,0.0,0.0,0.0,0.101206243038177,0.210818514227867,7.36116933822632,0.0,1.74020218849182,23.6833953857422,5.21687841415405,0.0,25.1590156555176,3.70294976234436,33.4869499206543,14.4933528900146,38.7700004577637,2.54104065895081,29.6570148468018,0.461538463830948,10.3264999389648,1.67231631278992,4.0,0.0,23.1587371826172,479.0,8.78997230529785,0.74518209695816,0.795466125011444,7.37469148635864,0.430970817804337,0.0,1.0,0.378584206104279,1.01061379909515,5.90017509460449,0.496383905410767,15.8790168762207,,0.995388627052307,4.36853170394897,3.0,0.857142865657806,1.0,-0.367459028959274,8.0222225189209,,0.0,2.67214632034302,1344.0400390625,2.0,0.152542471885681,4.48753452301025,0.93906682729721,1235.34497070312,0.0402412042021751,18.127649307251,-0.0262532401829958,1390.98779296875,1.91190683841705,0.0,27.0,1784.51037597656,-0.00626372825354338,13.060170173645,0.336770117282867,1595.63342285156,1131.0,,0.939826428890228,1.0,0.369226783514023,1232.630859375,2.34792923927307,0.201184466481209,,3.40674638748169,3.0,3.89488863945007,0
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,60.0,5.0,1.0,7.4040093421936,0.0,0.0,0.020833333954215,0.25,2.0,0.0,0.16666667163372,0.0383554250001907,0.903602004051208,3.62742948532104,1.55976951122284,3.53277564048767,16.0978755950928,2.38030982017517,2.39767932891846,14.9925518035889,1.66720950603485,19.3246440887451,9.8449354171753,55.7599983215332,0.992534101009369,22.3209190368652,0.428571432828903,6.22307538986206,0.580881655216217,1.0,,21.5328044891357,131.0,4.96339273452759,0.249732464551926,0.56430584192276,4.25073385238647,0.0942435786128044,0.0,,0.263685464859009,0.662814736366272,3.40281295776367,0.506510674953461,11.0769233703613,,0.652977764606476,2.31909418106079,2.0,0.75,1.0,-0.212684229016304,5.02422142028809,,0.0,1.27050149440765,373.040008544922,0.0,0.010284423828125,2.47933888435364,0.791323781013489,595.540466308594,0.035644244402647,1.14471423625946,-0.296291530132294,670.293884277344,0.641010880470276,0.0,19.0,884.554748535156,0.44714629650116,7.06555128097534,0.0555555559694767,867.864990234375,238.0,,0.742575824260712,0.0,0.173406690359116,591.192504882812,1.91646718978882,0.164266422390938,,3.18009567260742,4.0,3.91641092300415,0
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0,46.0,0.0,0.0,4.89018821716309,3.0,0.0,0.0215165745466948,0.94494080543518,0.0,0.0,0.0,0.0192450098693371,0.0,2.49950957298279,0.0,1.0,13.0433835983276,1.60324442386627,0.0,11.9375801086426,0.939016819000244,15.9613809585571,7.56047773361206,78.9400024414062,0.529153943061829,15.7086954116821,0.400000005960464,4.71521425247192,0.263418287038803,0.0,1.0,11.3755836486816,76.0,4.16961240768433,0.0717717111110687,0.251223921775818,3.03412985801697,0.0200167987495661,0.0,0.0,0.151817515492439,0.252108752727509,2.33534574508667,0.2427788823843,8.10000038146973,1.0,0.190256372094154,1.34171581268311,3.0,0.666666686534882,0.0,-0.0477595590054989,3.40828394889832,2.0,0.0,0.565641164779663,106.050003051758,2.0,-0.119515009224415,1.99111115932465,0.56652957201004,344.152435302734,0.0212432779371738,2.38110160827637,0.0470188111066818,378.235931396484,0.240562617778778,0.0,12.0,468.666900634766,0.0045747053809464,2.94168281555176,0.0833333358168602,383.856811523438,114.0,0.0,0.705118358135223,0.0,0.131445854902267,187.234619140625,1.49826681613922,0.232307806611061,0.0,2.17455840110779,2.0,2.13370633125305,0
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,72.0,11.0,1.0,8.3888578414917,0.0,1.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0500581972301006,0.0,4.86707878112793,0.0,0.965489387512207,16.1344566345215,3.34676361083984,0.0,16.8303699493408,2.10641884803772,21.3286457061768,10.5102252960205,35.25,1.34523582458496,18.660737991333,0.444444447755814,7.34333658218384,0.853196442127228,0.0,,13.7159271240234,229.0,6.21918916702271,0.344421952962875,0.409280300140381,4.75290632247925,0.178317874670029,0.0,,0.282117545604706,0.462231695652008,3.76913380622864,0.163337916135788,11.484375,,0.433283030986786,2.87761092185974,9.0,0.800000011920929,0.0,-0.084105484187603,5.91499996185303,,0.0,1.5170863866806,631.02001953125,1.0,-0.00287097902037203,3.81096410751343,0.91248744726181,813.228393554688,0.0,13.0774021148682,-0.018313929438591,893.828674316406,0.961336851119995,1.0,17.0,1101.30541992188,0.0390456914901733,10.4424104690552,0.185395404696465,936.406616210938,412.0,,0.696923434734344,0.0,0.214427679777145,662.014221191406,1.21032977104187,0.0,,1.74684321880341,3.0,2.01040077209473,0
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,46.0,0.0,0.0,9.5710678100586,8.0,10.0,0.0,0.0,2.0,0.0,0.0833333358168602,0.0,0.0,6.12132024765015,4.15651702880859,0.0,13.3599882125854,3.87132024765015,0.0,12.3323707580566,2.41421365737915,11.3323707580566,9.7781744003296,12.0299997329712,1.47855341434479,10.3323707580566,0.5,6.41421365737915,0.883883476257324,0.0,0.0,9.33237075805664,216.0,4.1819806098938,0.489276707172394,0.0,2.70710682868958,0.301776707172394,0.0,0.0,0.0,0.0,1.73743689060211,0.0639917030930519,13.0,0.0,0.0,1.10355341434479,0.0,1.0,0.0,-0.0352888740599155,12.0,0.0,0.0,0.691941738128662,1365.01000976562,4.0,-7.01408644090407e-05,12.0,0.634812712669373,607.655700683594,0.0,13.4067392349243,0.00270004174672067,579.352478027344,0.426776707172394,0.0,10.0,536.286193847656,0.000595284102018923,0.0,0.0,486.080657958984,364.0,0.0,0.0,0.0,0.0,432.689544677734,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,50.0,0.0,0.0,8.55198383331299,0.0,0.0,0.0,0.0,4.0,0.0,1.37001347541809,0.0,0.5,4.66511678695679,1.43721640110016,0.0,20.3966674804688,4.09999752044678,0.961124539375305,16.0557765960693,2.37295699119568,21.5552196502686,9.61288452148438,79.4800033569336,0.442390441894531,16.3555641174316,0.5,5.51516723632812,0.196669667959213,1.0,0.0,12.0512313842773,135.0,4.92341566085815,0.120067939162254,1.82388865947723,3.20450711250305,0.0668714940547943,0.0,0.0,1.64897918701172,1.03849744796753,1.30997800827026,0.290997445583344,12.0,1.0,0.300362586975098,0.719861328601837,0.0,1.0,1.0,-0.213393092155457,5.61224508285522,0.0,0.353553384542465,0.615999102592468,493.049987792969,2.0,0.0626395270228386,6.25,0.793936967849731,637.70361328125,0.0,0.0,0.0446662381291389,651.527893066406,0.31856843829155,0.0,12.0,762.169738769531,-0.0251282285898924,0.333333343267441,0.0,582.986389160156,233.0,0.0,1.49578189849854,1.0,0.0,389.864227294922,1.94990611076355,0.0,1.0,1.55556845664978,0.0,0.837906002998352,0
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,32.0,1.0,0.0,6.44378232955933,5.0,5.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,3.76478433609009,3.20884418487549,0.0,9.77446937561035,2.51267528533936,0.81649661064148,8.33209228515625,1.38239216804504,8.66418361663818,7.11288404464722,17.0699996948242,0.800722181797028,6.33209180831909,0.428571432828903,4.27005577087402,0.441196084022522,0.0,0.0,5.33209180831909,87.0,3.24318218231201,0.212861090898514,0.102062076330185,1.63502776622772,0.124472737312317,0.0,0.0,0.144337564706802,0.0721687823534012,0.979362547397614,0.121041655540466,9.0,0.0,0.0510310381650925,0.567513883113861,0.0,0.75,0.0,-0.0234891343861818,6.125,1.0,0.0,0.306186228990555,504.010009765625,2.0,-0.0351925380527973,8.0,0.780838012695312,354.655151367188,0.0,5.67623996734619,-0.00172985868994147,335.078582763672,0.20412415266037,0.0,6.0,317.03271484375,-0.000106062878330704,1.91925978660583,0.0,245.973724365234,114.0,0.0,0.40824830532074,1.0,0.0,193.842208862305,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,20.0,0.0,0.0,3.23667550086975,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0773503780365,0.0,0.0,5.77446889877319,1.31947922706604,0.0,5.66418409347534,0.82735025882721,5.66418409347534,3.5355339050293,9.22999954223633,0.510310351848602,0.0,0.0,2.5,0.0,0.0,0.0,0.0,20.0,1.76776695251465,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.168022021651268,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.0,-0.0895852074027061,1.44000005722046,0.0,0.0,0.0,149.009994506836,2.0,0.00557419145479798,0.639999985694885,0.294995725154877,150.798736572266,0.0,4.24264049530029,0.0,150.494125366211,0.0,0.0,0.0,150.034713745117,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,42.0,0.0,0.0,10.1063442230225,4.0,8.0,0.0,0.0,2.0,0.0,0.090909093618393,0.0,0.0,7.37831497192383,3.60309743881226,0.0,24.2555065155029,5.38134145736694,0.0,17.6791400909424,4.07282114028931,16.6791400909424,9.0710678100586,50.5999984741211,2.70314264297485,15.6791410446167,0.454545468091965,5.91421365737915,1.85339784622192,0.0,0.0,11.3395700454712,182.0,3.82842707633972,1.2695289850235,0.0,2.45710682868958,0.868686199188232,0.0,0.0,0.0,0.0,1.56066012382507,0.0531855337321758,12.0,0.0,0.0,0.978553414344788,0.0,0.833333313465118,0.0,-0.029333308339119,11.0,0.0,0.0,0.603553414344788,957.02001953125,6.0,0.00139558664523065,11.1111106872559,0.724383890628815,812.207763671875,0.0,8.88671493530273,0.0023224176838994,775.087524414062,0.364276707172394,0.0,9.0,714.576721191406,-0.0143098924309015,0.0,0.0,635.462036132812,286.0,0.0,0.0,0.0,0.0,555.460754394531,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,26.0,0.0,0.0,4.72285413742065,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.65432047843933,0.0,0.0,8.7199764251709,1.52333450317383,0.0,7.33237028121948,0.827160179615021,6.33237028121948,6.24264049530029,47.5800018310547,0.408113896846771,5.33237028121948,0.428571432828903,3.91421365737915,0.174303397536278,0.0,0.0,4.33237028121948,74.0,2.41421365737915,0.0559016987681389,0.0,1.45710682868958,0.0125000001862645,0.0,0.0,0.0,0.0,0.853553414344788,0.197031334042549,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0318293534219265,7.0,0.0,0.0,0.25,169.020004272461,0.0,-0.0521659031510353,7.19999980926514,0.705347180366516,244.528839111328,0.0,7.47342491149902,0.00860859267413616,227.976898193359,0.125,0.0,5.0,196.422775268555,0.0197225213050842,0.0,0.0,154.321517944336,84.0,0.0,0.0,0.0,0.0,110.238548278809,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,38.0,0.0,0.0,8.62393379211426,0.0,0.0,0.283473342657089,0.0,0.0,0.0,0.0,0.556730628013611,0.0,4.88971424102783,0.0,1.88988161087036,138.494247436523,4.38809823989868,0.0,25.622766494751,3.69212532043457,50.0307159423828,6.14626455307007,25.7800006866455,2.60953259468079,86.3852996826172,0.25,3.69837737083435,1.30925416946411,0.0,0.0,88.5161819458008,51.0,3.5311439037323,0.185576871037483,2.31833243370056,2.51971244812012,0.0,3.0,0.0,0.938127040863037,2.97789216041565,1.83019411563873,0.226065590977669,6.125,0.0,4.05593919754028,0.849515795707703,0.0,0.333333343267441,0.0,-0.172798112034798,2.08264470100403,0.0,0.0,0.096225045621395,113.050003051758,2.0,0.0812896341085434,1.25,0.286864817142487,740.877014160156,0.321428567171097,0.0,-0.0416566878557205,814.04443359375,0.0,0.0,7.0,1034.06103515625,0.0201323684304953,0.0,0.288675129413605,557.648315429688,59.0,0.0,0.760079681873322,0.0,0.288675129413605,120.459175109863,1.41023671627045,0.16666667163372,0.0,1.74368977546692,0.0,1.61931610107422,0
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,74.0,12.0,0.0,7.92147779464722,0.0,0.0,0.0555555559694767,0.100000001490116,0.0,0.0,0.0,0.0475256592035294,0.400000005960464,4.49819612503052,0.0,1.53261888027191,17.3234062194824,3.0898642539978,0.0,17.3283672332764,1.90914392471313,23.6567363739014,10.6733617782593,49.689998626709,1.16444194316864,20.6567363739014,0.5,7.23718357086182,0.784001350402832,0.0,0.0,13.3283681869507,240.0,6.48749780654907,0.28869241476059,0.397308826446533,4.93752384185791,0.14853872358799,0.0,0.0,0.285153955221176,0.416819870471954,3.60103964805603,0.227745860815048,11.484375,2.0,0.447082191705704,3.21497464179993,8.0,1.0,0.0,-0.081594318151474,5.36507940292358,0.0,0.0,1.65425360202789,466.029998779297,0.0,-0.0167389214038849,3.5,0.746359705924988,757.068176269531,0.0,8.69190216064453,-0.0170879382640123,845.770385742188,1.06531405448914,0.0,18.0,1080.40161132812,-0.103683143854141,12.3619976043701,0.16666667163372,928.997131347656,404.0,,0.98559856414795,0.0,0.284517794847488,640.563598632812,1.62954914569855,0.0,1.0,1.96420383453369,4.0,2.76322031021118,0
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,40.0,5.0,1.0,4.74221324920654,0.0,0.0,0.0277777779847383,0.25,0.0,0.0,0.0,0.0284601077437401,0.0,2.5753345489502,0.0,1.0,10.5489377975464,1.67666685581207,0.0,9.66418361663818,1.06372153759003,11.9962759017944,6.69023466110229,37.2999992370605,0.587186932563782,11.6604595184326,0.400000005960464,4.3425350189209,0.315203547477722,1.0,,6.77074480056763,67.0,3.43006896972656,0.0813550129532814,0.279316931962967,2.81349611282349,0.0202667620033026,0.0,,0.147883057594299,0.260628938674927,1.99955224990845,0.196223646402359,7.11111116409302,,0.203779503703117,1.20977282524109,4.0,0.666666686534882,1.0,-0.0632289424538612,3.23966932296753,,0.0,0.469913214445114,153.020004272461,0.0,-0.00166911992710084,1.70414197444916,0.569608628749847,374.6103515625,0.0215165745466948,5.08567523956299,-0.0791966766119003,405.678802490234,0.176776692271233,0.0,10.0,487.115997314453,0.0466096736490726,5.67623996734619,0.0833333358168602,380.551849365234,86.0,,0.402368932962418,0.0,0.142258897423744,142.357681274414,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,46.0,5.0,1.0,6.62882375717163,0.0,0.0,0.0240562614053488,0.25,0.0,0.0,0.0,0.0718927383422852,0.0,3.46799850463867,0.0,1.65096366405487,54.8070297241211,2.73666429519653,0.0,16.3168601989746,1.60979604721069,25.3016262054443,7.56047773361206,37.2999992370605,0.998562455177307,24.9658107757568,0.400000005960464,4.73638200759888,0.642663598060608,1.0,,20.0760955810547,80.0,4.06383609771729,0.212192192673683,0.625516712665558,3.14904141426086,0.036839447915554,0.0,,0.475209891796112,0.689043164253235,2.21913194656372,0.211717575788498,8.10000038146973,,0.780669569969177,1.67126762866974,3.0,0.666666686534882,1.0,-0.0657668933272362,3.40828394889832,,0.0,0.587806642055511,135.029998779297,0.0,0.00831478927284479,1.99111115932465,0.545226752758026,563.718017578125,0.0215165745466948,2.62074136734009,-0.0708924755454063,617.113403320312,0.212378948926926,0.0,12.0,767.8984375,-0.0199925117194653,7.48569059371948,0.0680413842201233,623.418884277344,115.0,,0.6910440325737,0.0,0.184195280075073,294.087585449219,1.4182003736496,0.117851130664349,,1.83720648288727,3.0,2.34755921363831,0
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,1.0,42.0,0.0,0.0,7.01612758636475,2.0,2.0,0.0,0.0,3.0,0.0,1.43247032165527,0.0,0.0,3.67878413200378,4.49915361404419,0.0,10.7744693756104,3.3507137298584,1.89148318767548,9.33209228515625,1.51944065093994,12.9962759017944,8.19867038726807,20.2299995422363,0.64190000295639,9.66418361663818,0.5,4.47716236114502,0.603778839111328,0.0,0.0,6.33209180831909,83.0,4.45028877258301,0.0833333358168602,0.793635547161102,2.35557126998901,0.0,1.0,0.0,0.933999180793762,0.519319832324982,0.856189012527466,0.0844341218471527,10.0,1.0,0.71161824464798,0.883536458015442,0.0,1.0,0.0,-0.0301464945077896,4.0,0.0,0.079056940972805,0.20412415266037,535.010009765625,3.0,-0.0126842586323619,5.53086423873901,0.710581958293915,459.172515869141,0.0,1.65096366405487,0.000686282524839044,467.463012695312,0.0,0.0,9.0,549.5869140625,-7.02377146808431e-05,1.5,0.0,396.225341796875,131.0,0.0,1.61535501480103,0.0,0.0,276.602081298828,1.74578189849854,0.0,0.0,1.27312934398651,0.0,1.39384686946869,0
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,36.0,5.0,1.0,4.75661468505859,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0402003787457943,0.0,2.54497408866882,1.63299322128296,0.333333343267441,8.77446937561035,1.83554911613464,1.0,8.33209228515625,1.03397142887115,10.6641836166382,5.98312759399414,20.2299995422363,0.544763445854187,7.66418409347534,0.400000005960464,3.78769373893738,0.380460470914841,0.0,,2.33209204673767,58.0,3.3650438785553,0.0804007574915886,0.278516381978989,2.30453038215637,0.0,0.0,,0.241202265024185,0.219658941030502,1.4267463684082,0.0563906729221344,6.125,,0.246867805719376,1.30473780632019,4.0,0.666666686534882,0.0,-0.0184875503182411,2.51999998092651,,0.0,0.333333343267441,200.009994506836,1.0,-0.0115306871011853,1.79999995231628,0.709857225418091,349.810272216797,0.0,3.30192732810974,-0.000449547660537064,369.928619384766,0.0,,7.0,438.293243408203,0.00821309071034193,5.65685415267944,0.0833333358168602,290.995086669922,62.0,,0.577350258827209,0.0,0.16666667163372,75.1603927612305,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,40.0,4.0,2.0,5.29499959945679,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0438152849674225,0.0,2.85172772407532,1.70639371871948,1.0,9.77446937561035,1.97443914413452,1.41421353816986,9.33209228515625,1.31542837619781,11.3320922851562,6.69023466110229,17.0699996948242,0.719017624855042,10.6641836166382,0.400000005960464,4.3425350189209,0.372509866952896,1.0,,5.99627590179443,67.0,3.43006896972656,0.112065367400646,0.463579058647156,2.81349611282349,0.0291320774704218,0.0,,0.227670907974243,0.431221038103104,1.99955224990845,0.138233870267868,7.11111116409302,,0.348336428403854,1.20977282524109,4.0,0.666666686534882,1.0,-0.0584898926317692,3.23966932296753,,0.0,0.469913214445114,217.009994506836,1.0,-0.0137306666001678,1.70414197444916,0.574230194091797,421.653839111328,0.0481125228106976,5.08567523956299,0.0108015416190028,454.935119628906,0.176776692271233,0.0,10.0,549.718139648438,-0.00779237831011415,5.67623996734619,0.0833333358168602,432.431579589844,86.0,,0.402368932962418,0.0,0.142258897423744,161.649627685547,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,50.0,5.0,1.0,6.75979089736938,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0453859269618988,0.5,3.45481038093567,0.894427180290222,1.31037068367004,20.2616920471191,2.43491053581238,0.908560276031494,13.9480133056641,1.51729559898376,19.3421268463135,8.26758480072021,26.2999992370605,0.829810678958893,18.5639343261719,0.428571432828903,5.23638200759888,0.554462015628815,0.0,,11.2801055908203,113.0,4.40548419952393,0.241227939724922,0.472263514995575,3.509202003479,0.0808981508016586,0.0,,0.313982248306274,0.436471730470657,2.18823194503784,0.305643141269684,9.09090900421143,,0.440813153982162,1.62847018241882,4.0,0.75,1.0,-0.206847339868546,4.13265323638916,,0.0,0.95981514453888,214.029998779297,0.0,0.0992873162031174,2.5,0.901446044445038,539.812255859375,0.0138888889923692,3.30192732810974,-0.0288956817239523,587.377868652344,0.396574229001999,0.0,13.0,724.135009765625,0.000288777780951932,7.06555128097534,0.0833333358168602,607.418395996094,160.0,,0.6910440325737,1.0,0.131445854902267,337.951782226562,1.49750399589539,0.117851130664349,,1.6887115240097,2.0,1.85322630405426,0
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,54.0,0.0,1.0,7.33762884140015,3.0,4.0,0.0589255653321743,0.0,1.0,0.0,0.5,0.0240562614053488,0.63245552778244,4.14135074615479,1.36611783504486,1.31037068367004,14.3234071731567,3.01381969451904,2.78495335578918,13.6604595184326,1.77277231216431,17.7670211791992,8.97469139099121,35.5299987792969,1.06761682033539,13.7670211791992,0.428571432828903,5.69837713241577,0.432068049907684,0.0,0.0,9.32836818695068,136.0,4.94913339614868,0.233612984418869,0.459708988666534,3.64307284355164,0.122363425791264,1.0,0.0,0.336294502019882,0.387211829423904,2.1309654712677,0.445106387138367,10.0833330154419,0.0,0.202289432287216,1.13915002346039,0.0,0.75,2.0,-0.265867084264755,4.88888883590698,1.0,0.0,0.797245919704437,544.030029296875,3.0,0.0227506589144468,3.515625,0.813347935676575,506.88427734375,0.0294627826660872,3.30192732810974,0.107959978282452,537.266418457031,0.461675941944122,0.0,11.0,638.505493164062,-0.170092031359673,4.06965494155884,0.102062076330185,443.938842773438,223.0,0.0,0.773159742355347,2.0,0.0721687823534012,347.950439453125,1.64011943340302,0.235702261328697,2.0,1.18986868858337,0.0,0.985059142112732,1
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,70.0,5.0,1.0,6.57686805725098,0.0,0.0,0.0240562614053488,0.721124768257141,0.0,0.0,0.0,0.0335447043180466,0.0,3.36734247207642,0.0,1.65096366405487,21.1895275115967,2.45632076263428,0.0,17.350564956665,1.48223352432251,29.686695098877,10.930721282959,54.3699989318848,0.910287320613861,25.981819152832,0.5,6.32038593292236,0.5373694896698,0.0,,27.8475952148438,126.0,6.79861450195312,0.185482487082481,0.587254524230957,4.13460493087769,0.0607890188694,0.0,,0.382662236690521,0.663491129875183,3.19801902770996,0.381280779838562,12.0714282989502,,0.681526958942413,2.78661441802979,3.0,1.0,0.0,-0.168750241398811,4.24489784240723,,0.0134987309575081,1.2486971616745,142.070007324219,1.0,0.113098442554474,2.99432897567749,0.745844066143036,487.724243164062,0.0603216663002968,1.65096366405487,-0.028072252869606,563.487915039062,0.525238394737244,0.0,20.0,772.481567382812,-0.317457616329193,5.85380077362061,0.0680413842201233,713.579223632812,279.0,,2.24196767807007,0.0,0.141345784068108,511.052795410156,3.01694202423096,0.537748694419861,,4.18998670578003,3.0,6.80650806427002,0
+InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,46.0,0.0,0.0,4.66486310958862,5.0,0.0,0.0277777779847383,0.94494080543518,0.0,0.0,0.0,0.0138888889923692,0.0,2.50508117675781,0.0,2.38110160827637,15.9871921539307,1.58139872550964,0.0,10.9962759017944,0.939471364021301,15.1028366088867,7.56047773361206,60.3600006103516,0.526366531848907,14.3246440887451,0.999000012874603,4.71521425247192,0.295303374528885,0.0,,11.2093982696533,-1474836480.0,4.16961240768433,0.0721198245882988,0.19424507021904,3.03412985801697,0.0237628296017647,0.0,,0.1178123280406,0.171847939491272,2.33534574508667,0.359296292066574,11.0,,0.1283198595047,1.34171581268311,4.0,999.0009765625,1.0,-0.113232351839542,4.79289960861206,,0.0,0.565641164779663,115.040000915527,0.0,0.0085165724158287,2.84444451332092,,400.765594482422,0.0131761571392417,3.96540641784668,-0.186019986867905,440.647491455078,0.240562617778778,0.0,12.0,547.607177734375,0.112789168953896,5.55315780639648,0.0833333358168602,451.277282714844,10000000000.0,,0.705118358135223,1.0,0.131445854902267,226.817337036133,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,20.0,0.0,0.0,6.36669921875,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.65534782409668,0.0,0.0,93.2906494140625,2.87660050392151,0.0,16.6374435424805,2.62928676605225,22.2901191711426,4.99156379699707,20.2299995422363,0.253546267747879,61.1048355102539,0.5,2.80806040763855,0.0,0.0,0.0,8.86197566986084,29.0,1.92166829109192,0.0,1.36700749397278,1.39384686946869,0.0,1.0,0.0,0.566946685314178,0.497954994440079,0.288675129413605,0.159825444221497,6.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0318429954349995,3.20000004768372,0.0,0.0,0.0,91.0299987792969,2.0,-0.0662257596850395,3.0,0.521568953990936,364.503234863281,0.0,0.5,-0.0101871890947223,339.024841308594,0.0,0.0,4.0,306.55859375,0.0283432155847549,2.0,0.0,180.809051513672,31.0,0.0,0.288675129413605,0.0,0.0,33.2800483703613,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,30.0,0.0,0.0,6.74681758880615,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.29882264137268,0.0,0.0,45.5637664794922,4.30751323699951,0.0,15.7586870193481,2.22692251205444,49.6097030639648,6.07735013961792,0.0,0.0,52.2765197753906,0.333333343267441,2.94337558746338,0.0,0.0,0.0,0.0,29.0,3.52072596549988,0.0,3.78763914108276,1.73205077648163,0.0,1.0,0.0,2.21354651451111,0.954395353794098,0.0,0.249357908964157,7.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0902454033493996,1.85185182094574,0.0,0.420848786830902,0.0,7.05000019073486,2.0,-0.121731474995613,2.66666674613953,0.597106635570526,522.301208496094,1.43159306049347,0.0,0.0872979238629341,541.497863769531,0.0,0.0,6.0,628.735656738281,0.0,0.0,0.0,319.885223388672,42.0,5.0,1.65470051765442,0.0,0.0,0.0,2.5980761051178,0.866025388240814,0.0,0.577350258827209,0.0,0.0,0
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,40.0,5.0,1.0,5.46372127532959,1.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0320644564926624,0.0,3.1056342124939,1.85053586959839,0.333333343267441,9.77446937561035,2.02000045776367,0.63245552778244,9.33209228515625,1.34458863735199,11.6641836166382,6.69023466110229,20.2299995422363,0.731650173664093,9.66418361663818,0.5,4.3256983757019,0.448296964168549,0.0,,4.33209180831909,77.0,3.53414583206177,0.184874922037125,0.340000182390213,2.7127788066864,0.039283711463213,0.0,,0.192386731505394,0.311286211013794,1.73736357688904,0.056159932166338,7.11111116409302,,0.257157266139984,1.37377345561981,4.0,1.0,0.0,-0.0182580482214689,3.23966932296753,,0.0,0.686886727809906,289.010009765625,1.0,-0.0116461254656315,2.0,0.820757329463959,420.4736328125,0.0,4.88359355926514,-0.000771599356085062,446.806182861328,0.117851130664349,0.0,9.0,530.289916992188,0.00794073846191168,6.59753942489624,0.0833333358168602,405.135162353516,90.0,,0.492799282073975,0.0,0.142258897423744,163.543014526367,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,56.0,8.0,2.0,5.98866558074951,0.0,0.0,0.0518340393900871,0.0,0.0,0.0,0.0,0.068462461233139,0.0,3.54497408866882,0.0,2.38110160827637,11.7744693756104,2.49827432632446,0.0,12.3320922851562,1.76662147045135,16.6641845703125,7.68179845809937,20.2299995422363,1.20831203460693,15.9962759017944,0.400000005960464,5.37700986862183,0.781921207904816,0.0,0.0,9.99627590179443,99.0,4.61657905578613,0.333568274974823,0.491756230592728,3.93315386772156,0.164222106337547,0.0,0.0,0.220051839947701,0.650328814983368,3.25998306274414,0.0548681356012821,7.63888883590698,1.0,0.681792080402374,2.51337766647339,7.0,0.666666686534882,0.0,-0.0177934989333153,3.1640625,0.0,0.0,1.37143313884735,290.010009765625,0.0,-0.00858565140515566,1.451247215271,0.852088451385498,626.8232421875,0.0426901616156101,8.73702907562256,-0.0010085750836879,718.60205078125,0.810480415821075,0.0,15.0,954.6337890625,-4.61583003925625e-05,10.127366065979,0.151374712586403,833.53857421875,140.0,0.0,0.538451671600342,0.0,0.27130451798439,431.436798095703,1.44017744064331,0.164266422390938,0.0,2.34362530708313,1.0,3.03280854225159,0
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,14.0,1.0,0.0,2.93877744674683,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.39365673065186,1.65096366405487,0.0,5.35998821258545,0.650913178920746,0.0,4.16618537902832,0.2356246560812,3.16618514060974,4.12132024765015,23.7900009155273,0.0645497217774391,2.16618514060974,0.5,2.41421365737915,0.0,1.0,0.0,1.16618525981903,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.10608883947134,5.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0167555343359709,4.0,0.0,0.0,0.0,61.0099983215332,0.0,-0.0390853472054005,4.0,0.551418423652649,128.36474609375,0.0,2.38110160827637,0.00180173292756081,108.484382629395,0.0,0.0,2.0,77.774055480957,0.000994729925878346,0.0,0.0,43.5082511901855,20.0,0.0,0.0,0.0,0.0,16.8470191955566,0.0,0.0,0.0,0.0,0.0,0.0,1
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,58.0,4.0,2.0,5.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,3.11192059516907,0.0,0.5,16.8661212921143,2.1903669834137,0.0,13.9115409851074,1.31899738311768,23.4176731109619,9.19023418426514,23.7900009155273,0.765069484710693,18.8230819702148,0.5,5.53702354431152,0.461895495653152,0.0,,14.8230810165405,112.0,5.50382852554321,0.16195285320282,0.435035198926926,3.58490467071533,0.0629374012351036,0.0,,0.300806999206543,0.417628526687622,2.4483540058136,0.358319878578186,10.0833330154419,,0.395844787359238,1.93622601032257,4.0,1.0,0.0,-0.201477602124214,3.80622839927673,,0.0134987309575081,1.01307117938995,124.040000915527,1.0,0.044655941426754,2.77777767181396,0.771942436695099,440.087921142578,0.0357142873108387,4.94145393371582,0.0289988331496716,492.637237548828,0.534517824649811,0.0,15.0,635.586669921875,0.0113197425380349,6.26120090484619,0.0833333358168602,537.312866210938,193.0,,1.71448707580566,0.0,0.100592233240604,325.811096191406,2.30946588516235,0.433012694120407,,2.58978915214539,2.0,3.20201301574707,0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,62.0,5.0,1.0,6.75947093963623,0.0,0.0,0.0240562614053488,1.44224953651428,1.0,0.25,0.0,0.0455728359520435,0.0,3.41554427146912,1.14471423625946,1.65096366405487,16.8178520202637,2.48500919342041,1.5,15.5462341308594,1.60023438930511,21.5420475006104,10.0080718994141,68.2799987792969,0.908044517040253,21.4876613616943,0.5,6.01974439620972,0.545857548713684,0.0,,18.0132789611816,123.0,5.70230436325073,0.23871710896492,0.642356038093567,4.09772968292236,0.0595029816031456,0.0,,0.357958495616913,0.643627762794495,2.92551803588867,0.115718580782413,11.0769233703613,,0.635187149047852,2.08057975769043,3.0,1.0,0.0,0.00488941185176373,4.48148155212402,,0.0,1.45856332778931,205.059997558594,1.0,-0.00726375402882695,2.72108840942383,0.547506332397461,520.869018554688,0.0604486875236034,1.65096366405487,-0.00685753207653761,590.211669921875,0.481853455305099,0.0,18.0,780.119567871094,-0.0708917006850243,5.85380077362061,0.0680413842201233,712.9287109375,240.0,,1.20511829853058,0.0,0.146608799695969,442.694610595703,2.49942326545715,0.398974478244781,,3.04623436927795,3.0,3.673011302948,0
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.0,46.0,5.0,1.0,6.72057580947876,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,3.52695441246033,0.0,1.65096366405487,54.3925476074219,2.77462959289551,0.0,16.1509532928467,1.59130620956421,25.3570938110352,7.56047773361206,44.0800018310547,1.03501641750336,23.3019046783447,0.400000005960464,4.69837713241577,0.623056411743164,0.0,,19.3019046783447,80.0,4.27587413787842,0.229705110192299,0.585909008979797,2.91976571083069,0.0710631236433983,0.0,,0.466561853885651,0.657456278800964,2.08652830123901,0.113161109387875,8.10000038146973,,0.691475987434387,1.57210290431976,4.0,0.666666686534882,1.0,-0.0592368766665459,3.40828394889832,,0.0,0.603098630905151,166.029998779297,0.0,0.0120586138218641,2.28571438789368,0.639151751995087,597.243713378906,0.0186339002102613,3.53277564048767,0.00657617952674627,648.301635742188,0.328532844781876,,11.0,795.302795410156,-0.0402447357773781,6.4474196434021,0.0833333358168602,632.570495605469,117.0,,0.788675129413605,1.0,0.131445854902267,346.881408691406,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,66.0,5.0,1.0,7.94615077972412,0.0,0.0,0.0240562614053488,0.814325273036957,1.0,0.0,0.0,0.0500636547803879,0.814325273036957,3.96023225784302,0.646330416202545,3.14734530448914,25.170618057251,2.84659814834595,1.15470051765442,18.2211303710938,1.79688107967377,26.113151550293,10.7151784896851,60.439998626709,1.10475945472717,27.3908576965332,0.428571432828903,6.55774927139282,0.719706177711487,0.0,0.0,26.9880466461182,144.0,5.8754825592041,0.313050210475922,0.659362733364105,4.4484338760376,0.114158689975739,0.0,,0.404635220766068,0.765138983726501,3.22411012649536,0.369688898324966,12.0714282989502,,0.862528324127197,2.65014052391052,3.0,0.75,1.0,-0.185617685317993,5.18559551239014,,0.0,1.38608133792877,218.059997558594,0.0,0.13026137650013,2.99432897567749,0.895174264907837,665.404541015625,0.0414203181862831,1.65096366405487,-0.121132485568523,753.2607421875,0.636042535305023,0.0,20.0,993.983459472656,-0.127798691391945,6.83080291748047,0.0680413842201233,956.203857421875,291.0,,1.12987625598907,1.0,0.146608799695969,703.240417480469,2.36624550819397,0.287863373756409,,3.30146932601929,3.0,4.91273880004883,0
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,60.0,0.0,0.0,9.12019538879395,2.0,10.0,0.0500000007450581,0.0,0.0,0.333333343267441,0.0,0.0707106813788414,0.0,5.71386337280273,0.0,0.0,15.4399518966675,3.96773862838745,0.0,15.3294820785522,2.82184267044067,17.3294811248779,10.2257680892944,58.5200004577637,1.86629354953766,16.0247287750244,0.454545468091965,6.86370325088501,1.37442660331726,0.0,0.0,13.0523462295532,220.0,5.17120838165283,0.748259603977203,0.670820415019989,3.89817810058594,0.431649655103683,0.0,2.0,0.31622776389122,0.832455515861511,2.79443311691284,0.251008808612823,12.0714282989502,0.0,0.8805792927742,2.31893181800842,0.0,0.833333313465118,0.0,-0.135843008756638,7.3125,0.0,0.0,1.35105729103088,1262.0400390625,8.0,-0.06846883893013,4.88888883590698,0.830419421195984,775.592712402344,0.0,14.3451738357544,0.0499100051820278,823.873962402344,0.819035589694977,2.0,15.0,970.084289550781,0.0844330415129662,0.0,0.0833333358168602,887.898559570312,367.0,0.0,0.40824830532074,0.0,0.117851130664349,665.654907226562,0.866025388240814,0.0,0.0,1.14982986450195,0.0,1.43560826778412,0
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,54.0,0.0,0.0,8.87563419342041,4.0,6.0,0.0,0.142857149243355,2.0,0.0,0.090909093618393,0.0,1.06904494762421,5.01516723632812,2.66155052185059,0.200000002980232,17.0978755950928,2.81714916229248,0.81649661064148,14.9925518035889,1.62245213985443,17.5414905548096,10.8115549087524,52.5999984741211,1.00498795509338,14.9925518035889,0.454545468091965,6.70190715789795,0.513023793697357,0.0,0.0,13.9925518035889,216.0,5.07215070724487,0.27629292011261,0.16666667163372,3.20679569244385,0.149919837713242,0.0,0.0,0.117851130664349,0.201184466481209,2.25987219810486,0.536981642246246,14.0,0.0,0.142258897423744,1.06893193721771,0.0,0.833333313465118,2.0,-0.333402872085571,9.55102062225342,2.0,0.0,0.632979512214661,779.039978027344,4.0,0.119543395936489,9.37278079986572,0.66148966550827,513.386962890625,0.0,5.00828838348389,-0.0290765035897493,508.504150390625,0.47052201628685,0.0,13.0,529.416748046875,0.0309501327574253,4.55118703842163,0.0,488.577301025391,401.0,0.0,0.577350258827209,2.0,0.0,435.421325683594,0.81649661064148,0.0,2.0,0.98559856414795,0.0,0.696923434734344,0
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,42.0,6.0,0.0,5.94705104827881,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0653127580881119,0.0,3.09553408622742,0.0,1.65096366405487,25.1999759674072,2.43936944007874,0.0,13.2355670928955,1.44755816459656,20.471134185791,6.85337114334106,20.2299995422363,0.889762163162231,21.4031200408936,0.400000005960464,4.19837713241577,0.45963317155838,0.0,0.0,15.9483203887939,67.0,3.87279200553894,0.184196949005127,0.600843489170074,2.86036610603333,0.0121987508609891,0.0,,0.417195379734039,0.642969727516174,1.81676292419434,0.114974081516266,7.11111116409302,,0.647317230701447,1.33160018920898,3.0,0.666666686534882,0.0,-0.022205026820302,2.72222232818604,,0.0,0.504473328590393,97.0299987792969,0.0,-0.0325732119381428,1.70414197444916,0.573747277259827,505.498382568359,0.0422577112913132,1.65096366405487,-0.00457754777744412,550.802978515625,0.0680413842201233,0.0,10.0,683.856628417969,-0.0225321538746357,5.85380077362061,0.0680413842201233,516.554626464844,84.0,,0.760079681873322,0.0,0.20412415266037,180.296020507812,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,44.0,0.0,0.0,5.00769138336182,5.0,4.0,0.398532003164291,0.0,0.0,0.0,0.0,0.506616294384003,0.0,3.54102206230164,0.0,1.88988161087036,8.77446937561035,3.24220752716064,0.0,9.33209228515625,2.70076560974121,13.6641836166382,5.56047773361206,20.2299995422363,2.21115040779114,5.99627590179443,0.5,3.86017346382141,1.20800042152405,0.0,0.0,1.33209192752838,54.0,3.65214371681213,0.440820276737213,0.9964320063591,3.09164476394653,0.0430331490933895,3.0,0.0,0.476200073957443,1.44535183906555,2.56276822090149,0.0752639174461365,4.83950614929199,1.0,1.15643382072449,1.48591458797455,0.0,1.0,0.0,-0.0240267813205719,1.4911242723465,0.0,0.0,0.628882050514221,385.010009765625,0.0,-0.011879407800734,0.622837364673615,0.57368403673172,416.158935546875,0.0527046285569668,3.14734530448914,-0.0016848286613822,491.715637207031,0.096225045621395,0.0,5.0,688.863647460938,-4.09425483667292e-05,8.2033634185791,0.451723903417587,213.708572387695,54.0,0.0,0.606493055820465,0.0,0.657065689563751,34.421516418457,1.3480498790741,0.117851130664349,0.0,1.95994281768799,0.0,1.81275022029877,0
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,40.0,0.0,0.0,7.4633412361145,2.0,2.0,0.0,0.0,4.0,0.0,1.88988161087036,0.0,0.0,3.95825433731079,2.30940103530884,0.5,11.1344566345215,3.14892935752869,4.61880207061768,9.83064746856689,1.68478047847748,12.1630182266235,8.14626407623291,23.4699993133545,1.22815263271332,11.5534658432007,0.400000005960464,4.59142303466797,0.230940103530884,0.0,0.0,10.6641836166382,72.0,3.94056367874146,0.0,1.15946340560913,2.33461785316467,0.0,2.0,1.0,0.621807038784027,1.6075963973999,1.76980030536652,0.182133629918098,10.0,1.0,0.968582808971405,0.666666686534882,0.0,0.666666686534882,0.0,-0.0790947452187538,4.76033067703247,0.0,0.0,0.0,694.02001953125,6.0,-0.0810563489794731,3.70247936248779,0.830256998538971,497.759918212891,0.210818514227867,1.0,0.094440884888172,512.032104492188,0.0,0.0,11.0,598.121948242188,-0.00999803934246302,1.63299322128296,0.0,543.469909667969,124.0,0.0,0.802749454975128,0.0,0.0,375.974487304688,1.49686074256897,0.272165536880493,0.0,2.12858986854553,0.0,1.64746475219727,0
+InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0,92.0,15.0,2.0,9.95276737213135,0.0,0.0,0.0856666043400764,0.0,0.0,0.0,0.0,0.0535915903747082,0.0,6.01259756088257,0.0,2.94168281555176,18.3599872589111,4.14011859893799,0.0,20.3323707580566,2.88820123672485,26.6647415161133,12.2088956832886,12.8900003433228,1.97408437728882,25.8309268951416,0.5,8.93265342712402,1.3435115814209,0.0,1.0,21.6647415161133,304.0,7.48294544219971,0.620542407035828,0.651367247104645,6.38832187652588,0.388428390026093,0.0,0.0,0.295766115188599,0.853179216384888,5.33424663543701,0.0749742612242699,13.0050001144409,0.0,0.941291570663452,4.43013048171997,13.0,1.0,0.0,-0.0335966683924198,6.43787002563477,0.0,0.0,2.4943151473999,783.010009765625,0.0,-0.00958143826574087,3.32179927825928,0.927175343036652,1182.35034179688,0.0430331490933895,19.704891204834,0.00394858559593558,1358.77526855469,1.92760765552521,0.0,25.0,1795.0126953125,0.00147627212572843,17.0738658905029,0.287457466125488,1724.3916015625,621.0,,0.666666686534882,0.0,0.214076176285744,1408.36169433594,1.84236586093903,0.16666667163372,0.0,2.95819163322449,4.0,4.02241134643555,0
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,56.0,0.0,0.0,10.8809242248535,0.0,5.0,0.0,0.0,3.0,0.0,0.381571412086487,0.0,1.0,7.44073677062988,3.74262523651123,0.0,34.2293281555176,5.5915355682373,0.0,31.8642425537109,4.09670829772949,35.4026641845703,10.8639612197876,95.9400024414062,3.15254950523376,31.5284862518311,0.444444447755814,6.6819806098938,2.18748736381531,0.0,0.0,28.2189464569092,180.0,5.12132024765015,1.37570118904114,0.742693245410919,3.3409903049469,0.932046473026276,0.0,0.0,0.456663846969604,1.14154875278473,2.56066012382507,0.444515347480774,14.0,0.0,1.00915479660034,1.24371838569641,0.0,0.800000011920929,0.0,-0.403440684080124,8.31999969482422,1.0,0.05592967197299,0.728553414344788,842.059997558594,8.0,0.353955000638962,7.03999996185303,0.84816974401474,744.970886230469,0.0,2.70865225791931,-0.172457680106163,750.739501953125,0.426776707172394,0.0,15.0,807.718505859375,-0.100829318165779,0.0,0.0,790.220275878906,356.0,0.0,0.926776707172394,0.0,0.0,720.290954589844,1.43566012382507,0.0,2.0,2.31066012382507,0.0,1.73299515247345,0
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,22.0,0.0,0.0,4.73205089569092,1.0,0.0,0.0,0.0,3.0,0.0,1.14471423625946,0.0,0.0,2.39871740341187,0.0,1.0,6.35998821258545,2.10313367843628,4.24264049530029,5.16618537902832,1.05156683921814,6.33237028121948,5.154700756073,26.0200004577637,0.0,4.33237028121948,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.910683631896973,1.33333337306976,0.0,2.0,0.0,0.52578341960907,0.0,0.0,0.0269859880208969,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0086546540260315,2.22222232818604,0.0,0.0,0.0,294.010009765625,3.0,-0.00449029682204127,3.0,0.191823378205299,239.745712280273,0.19245009124279,0.0,-0.000348042667610571,225.758651733398,0.0,1.0,4.0,232.482452392578,0.0,0.0,0.0,126.55876159668,29.0,0.0,0.666666686534882,0.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,88.0,4.0,2.0,12.1850347518921,4.0,6.0,0.0277777779847383,0.200000002980232,2.0,0.0,0.0769230797886848,0.0277777779847383,1.26491105556488,7.13541078567505,3.55308365821838,3.96540641784668,23.0978755950928,4.52452898025513,1.24957597255707,21.9925518035889,2.82898664474487,27.5414905548096,14.7946825027466,52.5999984741211,1.61302578449249,29.9851036071777,0.461538463830948,9.70190715789795,0.969862282276154,0.0,0.0,31.3134708404541,370.0,7.55829763412476,0.51934140920639,0.505391359329224,5.86270046234131,0.285608470439911,0.0,0.0,0.227670907974243,0.659422278404236,4.46201848983765,0.545336365699768,18.0499992370605,,0.714704036712646,3.31807971000671,4.0,0.857142865657806,2.0,-0.363818198442459,10.6875,,0.0,2.07509207725525,1384.0400390625,4.0,0.193818584084511,6.54934597015381,0.697412610054016,1005.46380615234,0.0448895953595638,10.3424243927002,-0.032525472342968,1093.39733886719,1.24196720123291,0.0,26.0,1343.42150878906,-0.324566423892975,11.9466505050659,0.0833333358168602,1391.48449707031,912.0,,0.743570029735565,2.0,0.096225045621395,1276.85510253906,1.94548285007477,0.248005643486977,,3.09814167022705,2.0,4.37448453903198,0
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,40.0,5.0,1.0,5.96410179138184,0.0,0.0,0.0320750139653683,0.0,2.0,0.0,0.5,0.0185185186564922,0.0,3.35405921936035,2.68246150016785,1.0,9.0,2.56538414955139,2.82842707633972,9.0,1.46623921394348,11.0,6.69023466110229,0.0,0.837939083576202,9.0,0.400000005960464,4.30453062057495,0.478822350502014,0.0,,5.0,69.0,3.6421070098877,0.165337100625038,0.636894524097443,2.59263896942139,0.0740740746259689,1.0,,0.38490018248558,0.51089733839035,1.80083346366882,0.00105927919503301,7.11111116409302,,0.42459636926651,1.25044357776642,5.0,0.666666686534882,0.0,-0.000127162595163099,3.23966932296753,,0.0,0.451184451580048,369.0,2.0,-0.000321628234814852,2.0,0.630860924720764,469.146789550781,0.096225045621395,6.08364343643188,-7.63912903494202e-05,497.826446533203,0.235702261328697,0.0,9.0,589.866333007812,-4.38154120274703e-06,4.74510288238525,0.102062076330185,456.686920166016,88.0,,0.5,0.0,0.0589255653321743,221.348648071289,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,60.0,6.0,0.0,9.11668109893799,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0955731347203255,0.0,4.55834054946899,0.0,9.1254653930664,51.3382377624512,3.80834031105042,0.0,22.0907783508301,3.44343066215515,38.1815567016602,9.46410179138184,20.2299995422363,1.72171533107758,77.8965454101562,0.200000002980232,5.46410179138184,0.860857665538788,0.0,,58.8057632446289,102.0,5.154700756073,0.383553832769394,2.30384564399719,4.97606754302979,0.0962037816643715,0.0,,0.764585077762604,2.87501883506775,2.87293410301208,0.226349651813507,10.0833330154419,,3.63859963417053,1.65868926048279,0.0,0.25,0.0,-0.00179769203532487,3.3950617313385,,0.0,0.829344630241394,37.060001373291,0.0,-0.111216224730015,1.5625,0.395747035741806,991.575927734375,0.384815126657486,0.0,-0.0553342513740063,1146.26867675781,0.222222223877907,0.0,21.0,1599.27185058594,-4.31625630881172e-06,0.0,0.0370370373129845,1551.85754394531,174.0,,1.15470051765442,0.0,0.222222223877907,752.326538085938,3.64273452758789,0.666666686534882,,4.97606754302979,6.0,7.01965713500977,0
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,24.0,0.0,0.0,6.92717218399048,1.0,3.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,3.01243877410889,2.0800838470459,0.0,23.7854957580566,2.22377610206604,0.0,8.45029354095459,1.00621938705444,8.11792278289795,5.69867038726807,3.24000000953674,0.495512068271637,6.11792278289795,0.999000012874603,3.27005553245544,0.358568578958511,0.0,0.0,5.44227266311646,-884901888.0,2.53607535362244,0.0,0.223606795072556,1.13502776622772,0.0,0.0,1.0,0.31622776389122,0.15811388194561,0.61237245798111,0.140168607234955,10.8888893127441,0.0,0.179284289479256,0.40824830532074,0.0,999.0009765625,0.0,-0.0810559466481209,7.0,0.0,0.0,0.0,305.029998779297,2.0,0.0127998143434525,11.25,,305.032531738281,0.0,2.38110160827637,-0.0405138731002808,274.638977050781,0.0,0.0,4.0,254.70182800293,0.0674254223704338,0.0,0.0,170.074371337891,7000000000.0,1.0,0.40824830532074,0.0,0.0,115.966453552246,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.20412415266037,0
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,80.0,4.0,2.0,9.12875461578369,0.0,0.0,0.0240562614053488,1.24381601810455,2.0,0.0,0.111111111938953,0.0348145477473736,1.76716732978821,4.45978212356567,1.34164083003998,4.50879764556885,22.0068016052246,2.97220134735107,2.45254445075989,20.2656688690186,2.02083516120911,27.6483287811279,12.9996356964111,86.7399978637695,1.21008813381195,31.1478443145752,0.444444447755814,8.00643730163574,0.737505972385406,0.0,0.0,30.0885906219482,221.0,6.91592264175415,0.362695246934891,0.70336240530014,5.67549467086792,0.181199073791504,0.0,0.0,0.340652972459793,0.81500232219696,3.88879680633545,0.62351667881012,15.0588235855103,,0.83116090297699,3.02648329734802,3.0,0.800000011920929,2.0,-0.378775507211685,6.80529308319092,,0.0,1.9883234500885,404.070007324219,0.0,0.235454678535461,3.72889423370361,0.755145967006683,754.697692871094,0.0553092062473297,1.65096366405487,-0.119339421391487,863.143127441406,1.28085112571716,0.0,26.0,1159.99279785156,-0.134551256895065,8.09800910949707,0.0680413842201233,1201.1923828125,512.0,,1.24357008934021,2.0,0.117851130664349,967.086853027344,3.06308436393738,0.405714482069016,,4.1180157661438,3.0,5.59544849395752,0
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,36.0,3.0,0.0,5.59043884277344,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0518802180886269,0.0,2.89273476600647,0.0,1.0,52.3925476074219,2.06447649002075,0.0,14.3171377182007,1.35039246082306,23.4074821472168,5.98312759399414,33.1199989318848,0.627931296825409,28.2190704345703,0.25,3.80453038215637,0.344017654657364,0.0,1.0,7.9847674369812,54.0,3.23902487754822,0.103760436177254,0.544652760028839,2.54033637046814,0.0188982244580984,0.0,0.0,0.284127235412598,0.404314607381821,1.50166130065918,0.161398991942406,6.125,1.0,0.347976624965668,1.02437734603882,3.0,0.333333343267441,2.0,-0.0698763430118561,2.51999998092651,0.0,0.0,0.333333343267441,88.0299987792969,0.0,-0.0459087863564491,1.48760330677032,0.48992583155632,418.745025634766,0.0566946715116501,2.38110160827637,0.055652778595686,445.874176025391,0.0833333358168602,0.0,8.0,528.894348144531,-0.0205671451985836,2.94168281555176,0.0833333358168602,373.115783691406,60.0,0.0,0.471404522657394,0.0,0.16666667163372,80.9054412841797,1.13807117938995,0.16666667163372,0.0,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,14.0,0.0,0.0,3.3998122215271,2.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.85105729103088,1.65096366405487,0.0,5.77446889877319,0.955341815948486,0.0,4.33209180831909,0.406526267528534,3.33209204673767,4.12132024765015,17.0699996948242,0.117851130664349,2.33209204673767,0.5,2.41421365737915,0.0,1.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.132066667079926,5.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0442660227417946,4.0,1.0,0.0,0.0,124.01000213623,1.0,-0.0192874670028687,4.0,0.638643324375153,126.468162536621,0.0,2.38110160827637,-0.0023360603954643,107.010704040527,0.0,0.0,2.0,76.2373657226562,-0.00014378092600964,0.0,0.0,42.6425933837891,20.0,0.0,0.0,0.0,0.0,16.088550567627,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0,58.0,6.0,0.0,8.00967979431152,0.0,0.0,0.244703739881516,0.0,0.0,0.0,0.0,0.290139883756638,0.0,4.93773174285889,0.0,2.80396580696106,31.3282470703125,4.70416975021362,0.0,19.2934627532959,3.090651512146,34.9300956726074,7.84493494033813,79.9300003051758,2.47024846076965,23.9149856567383,0.5,5.25402021408081,1.77303957939148,0.0,0.0,17.5695514678955,107.0,5.01495981216431,0.906905889511108,1.28032231330872,3.81227850914001,0.579456865787506,1.0,0.0,0.912269353866577,1.85782849788666,3.29027557373047,0.104978561401367,7.63888883590698,,2.1601881980896,2.49594521522522,3.0,1.0,0.0,-0.0729134604334831,2.80276823043823,,0.0,1.43803977966309,214.039993286133,0.0,0.0307510402053595,1.451247215271,0.914123237133026,1006.36181640625,0.0510310381650925,1.65096366405487,-0.022639213129878,1163.3671875,0.850435793399811,0.0,13.0,1584.22985839844,0.0245623905211687,6.4474196434021,0.300349175930023,1152.43151855469,143.0,,0.910683631896973,0.0,0.435857951641083,667.251220703125,1.58205497264862,0.0833333358168602,,2.52096581459045,3.0,3.1835150718689,0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,54.0,6.0,0.0,8.19027423858643,0.0,0.0,0.0180421955883503,0.0,0.0,0.0,0.0,0.092248372733593,0.0,4.13381242752075,0.0,6.08364343643188,42.2110023498535,3.4521815776825,0.0,18.9731349945068,2.74979710578918,31.9462699890137,8.59385776519775,26.0200004577637,1.4157600402832,53.2563209533691,0.400000005960464,5.03658103942871,0.812574446201324,0.0,0.0,37.2831878662109,89.0,4.76762008666992,0.318315088748932,1.72480487823486,4.19739627838135,0.0700169950723648,0.0,0.0,0.682968974113464,1.86332905292511,2.53098058700562,0.139836192131042,9.09090900421143,0.0,2.45481300354004,1.52339267730713,1.0,0.666666686534882,0.0,-0.0080687515437603,3.1640625,0.0,0.0,0.753461480140686,86.0500030517578,0.0,-0.0597498714923859,1.60000002384186,0.548416256904602,858.806213378906,0.267408579587936,0.0,-0.029264448210597,975.056274414062,0.181443691253662,1.0,17.0,1320.0009765625,-0.00505507923662663,3.04182171821594,0.0453609228134155,1200.6396484375,140.0,,1.04875481128693,0.0,0.226804599165916,541.991394042969,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
+InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,0.0,88.0,0.0,0.0,8.91417217254639,8.0,0.0,0.0458199754357338,2.25160002708435,0.0,0.25,0.0,0.064748540520668,0.0,4.33221101760864,0.0,6.08364343643188,28.8050441741943,3.09962177276611,0.0,20.8783264160156,2.13258790969849,30.2062301635742,12.5769853591919,114.699996948242,1.44619250297546,34.0374031066895,0.999000012874603,8.01974487304688,0.989161133766174,0.0,0.0,34.0570487976074,1640261632.0,7.52272844314575,0.484936118125916,0.700938820838928,6.03243446350098,0.252273172140121,0.0,0.0,0.347972601652145,0.897090971469879,5.03968477249146,0.315698623657227,22.2839508056641,0.0,1.04515826702118,4.05884408950806,5.0,999.0009765625,0.0,0.013379342854023,9.1065092086792,4.0,0.0,2.9439594745636,349.100006103516,0.0,-0.0538613796234131,4.4963264465332,,864.517761230469,0.060983806848526,4.50879764556885,-0.0804107561707497,1031.89477539062,1.65479731559753,0.0,29.0,1475.90795898438,-0.0872345045208931,10.5838384628296,0.128694251179695,1528.11572265625,54000001024.0,0.0,1.40344786643982,0.0,0.258114278316498,1168.08032226562,3.37307858467102,0.540411472320557,0.0,5.28289127349854,3.0,7.81871652603149,0
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,68.0,0.0,0.0,7.05204153060913,6.0,6.0,0.244818076491356,0.0,0.0,0.0,0.0,0.621399641036987,0.0,5.02357006072998,0.0,1.5,11.3599882125854,5.2799277305603,0.0,13.1661853790283,4.08560419082642,21.498556137085,7.47469139099121,26.0200004577637,4.17763376235962,15.498556137085,0.25,5.23489475250244,3.22649216651917,0.0,0.0,6.4985556602478,91.0,5.72821569442749,2.37450933456421,1.81947922706604,4.34442329406738,1.27255165576935,3.0,0.0,1.22216188907623,3.80547738075256,4.54365921020508,0.0250725504010916,6.50887584686279,0.0,4.96651601791382,3.43781685829163,0.0,0.333333343267441,0.0,-0.00619121035560966,1.83673465251923,0.0,0.102062076330185,2.67336773872375,790.010009765625,0.0,-0.00590305589139462,0.87791496515274,0.486600309610367,811.104614257812,0.0,6.52912902832031,-0.000406366802053526,999.517272949219,1.35882472991943,1.0,15.0,1532.45581054688,-3.56415366695728e-05,10.3923044204712,0.244818076491356,1112.50512695312,124.0,0.0,1.5391491651535,0.0,0.696114242076874,374.199279785156,2.1855046749115,0.0,0.0,4.68759679794312,0.0,6.07968759536743,0
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,124.0,2.0,2.0,14.4848537445068,6.0,6.0,0.126718387007713,0.5,4.0,0.0,1.06624269485474,0.380856037139893,0.0,8.92723751068115,7.41192483901978,4.77054214477539,23.5489387512207,8.53961753845215,6.50168895721436,24.6641845703125,7.06827259063721,39.4386520385742,16.1209564208984,37.2999992370605,5.60057640075684,46.9925537109375,0.5,10.2873649597168,4.08029556274414,2.0,0.0,41.9925537109375,354.0,10.3335494995117,2.96027112007141,4.8248929977417,8.98092079162598,2.09733986854553,3.0,0.0,2.07258558273315,7.69778823852539,7.22001552581787,0.194334834814072,16.84375,1.0,10.2784471511841,5.74754571914673,0.0,1.0,1.0,-0.09685567766428,5.81717443466187,1.0,0.219913199543953,4.27081966400146,2454.02001953125,4.0,0.0181352011859417,2.60631012916565,0.923486530780792,1961.06262207031,0.733939111232758,9.12534141540527,-0.00550732528790832,2405.86889648438,3.32086515426636,0.0,45.0,3721.16259765625,-0.0188785586506128,16.7050762176514,0.167184934020042,4108.52294921875,943.0,0.0,2.56078720092773,3.0,0.492719799280167,3375.8896484375,6.67987442016602,1.25924348831177,0.0,10.3507375717163,0.0,14.9735403060913,0
+InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,1.0,80.0,10.0,2.0,8.79806613922119,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,5.08364915847778,2.67182993888855,0.5,16.7744693756104,3.58679866790771,0.666666686534882,17.3320922851562,2.59201455116272,23.9962768554688,11.4328746795654,20.2299995422363,1.69204354286194,26.6604595184326,0.5,7.77100372314453,1.06320285797119,0.0,0.0,23.3283672332764,203.0,6.52923965454102,0.447173774242401,0.936822950839996,5.8373966217041,0.253213882446289,0.0,0.0,0.396871775388718,1.21835017204285,4.43479299545288,0.091385506093502,12.4567470550537,,1.24099361896515,3.32569861412048,10.0,1.0,0.0,-0.0436969622969627,5.55765581130981,,0.0279508493840694,1.65226519107819,601.010009765625,0.0,-0.00435632048174739,2.6514048576355,0.772931098937988,1028.39196777344,0.116202265024185,16.6514511108398,0.0021397341042757,1187.21118164062,1.14184153079987,0.0,25.0,1619.15881347656,0.000201807095436379,9.06131935119629,0.20412415266037,1642.61169433594,412.0,,0.98144119977951,0.0,0.102062076330185,1304.64587402344,2.97590184211731,0.488641947507858,,4.71365213394165,2.0,5.68887901306152,0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,36.0,3.0,0.0,4.76037120819092,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0340200066566467,0.0,2.4817841053009,0.0,0.5,16.8472099304199,1.70575821399689,0.0,10.6161994934082,0.910911679267883,15.6119384765625,5.98312759399414,33.1199989318848,0.556878983974457,11.7338438034058,0.25,3.78769373893738,0.264094859361649,0.0,1.0,8.2158145904541,54.0,3.37694931030273,0.0924375131726265,0.219908773899078,2.19858479499817,0.0,0.0,0.0,0.20412003993988,0.25135412812233,1.73736357688904,0.159899801015854,6.125,1.0,0.192774698138237,0.971404492855072,3.0,0.333333343267441,2.0,-0.115299142897129,2.51999998092651,0.0,0.0,0.451184451580048,88.0299987792969,0.0,0.0677288994193077,1.79999995231628,0.450983196496964,349.284240722656,0.0,2.38110160827637,-0.0390674099326134,370.818786621094,0.0,0.0,7.0,435.537506103516,0.00668775010854006,3.30192732810974,0.0833333358168602,292.399688720703,61.0,1.0,0.577350258827209,0.0,0.16666667163372,97.0791244506836,0.741581618785858,0.0,0.0,1.09341299533844,2.0,1.02022004127502,0
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,90.0,2.0,0.0,13.7544717788696,0.0,2.0,0.0144337564706802,0.0,5.0,0.0,1.54871988296509,0.0286596473306417,0.0,8.89717674255371,3.25366878509521,2.94168281555176,33.8215484619141,7.16955280303955,5.53954696655273,33.8517189025879,4.55974721908569,43.4697799682617,14.4662551879883,95.370002746582,3.38412761688232,41.4071273803711,0.444444447755814,8.8979959487915,1.54264938831329,0.0,2.0,41.7638168334961,266.0,8.19718456268311,0.986797273159027,1.90711963176727,5.50829362869263,0.517177760601044,1.0,0.0,1.44108521938324,2.66581845283508,4.7468409538269,0.543546617031097,17.0526313781738,0.0,2.37209272384644,3.09187316894531,1.0,0.800000011920929,2.0,-0.45906063914299,7.69526624679565,0.0,0.111803397536278,2.04244256019592,1258.06994628906,7.0,0.413914769887924,5.47919130325317,0.748925566673279,1001.29431152344,0.0577350258827209,0.646330416202545,-0.362432897090912,1111.78576660156,1.26112627983093,0.0,26.0,1464.86462402344,0.218080326914787,3.08086538314819,0.0680413842201233,1459.27624511719,720.0,0.0,1.91957592964172,0.0,0.155437618494034,1386.63256835938,3.01612949371338,0.16666667163372,3.0,4.7674298286438,3.0,5.52602338790894,0
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,36.0,4.0,2.0,5.30940103530884,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.200000002980232,0.0555555559694767,0.0,2.82136726379395,3.26598644256592,0.333333343267441,8.0,2.15470051765442,2.0,8.0,1.21823346614838,10.0,5.98312759399414,0.0,0.636894524097443,7.0,0.400000005960464,3.78769373893738,0.52578341960907,0.0,,2.0,58.0,3.3650438785553,0.111111111938953,0.38490018248558,2.30453038215637,0.0,0.0,,0.333333343267441,0.303561210632324,1.4267463684082,0.00292761926539242,6.125,,0.414672315120697,1.30473780632019,4.0,0.666666686534882,0.0,-0.00091627036454156,2.51999998092651,,0.0,0.333333343267441,268.0,2.0,-0.00011880823149113,1.79999995231628,0.541871786117554,392.244659423828,0.0,3.30192732810974,-2.99999337585177e-05,412.980255126953,0.0,0.0,7.0,491.501800537109,-0.00134500139392912,5.65685415267944,0.0833333358168602,330.009063720703,62.0,,0.577350258827209,0.0,0.16666667163372,89.550033569336,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,34.0,2.0,1.0,4.24221324920654,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0143443830311298,0.0,2.28479218482971,0.0,0.0,9.13445663452148,1.40420973300934,0.0,8.66446208953857,0.820497274398804,9.66446208953857,5.81999111175537,29.9599990844727,0.445679992437363,7.99655437469482,0.400000005960464,3.9318516254425,0.239010274410248,1.0,1.0,3.88555788993835,60.0,2.91228413581848,0.0489747859537601,0.137872412800789,2.30209517478943,0.0117121394723654,0.0,0.0,0.096225045621395,0.122014082968235,1.59538793563843,0.219635352492332,6.125,0.0,0.0806151106953621,1.10517168045044,4.0,0.666666686534882,3.0,-0.0921366959810257,3.11111116409302,1.0,0.0,0.348461717367172,113.019996643066,0.0,0.000681488832924515,1.79999995231628,0.762246966362,304.821563720703,0.0,4.94145393371582,-0.0765260607004166,321.233123779297,0.144337564706802,0.0,7.0,360.330718994141,0.0862133204936981,3.49413561820984,0.102062076330185,248.425170898438,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,80.5889587402344,0.492799282073975,0.0,0.0,0.594861328601837,1.0,0.492799282073975,0
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,32.0,0.0,0.0,6.69023466110229,6.0,5.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,4.026038646698,3.20884418487549,0.0,9.35998821258545,2.82661914825439,0.81649661064148,8.16618537902832,1.513019323349,8.33237075805664,7.11288404464722,26.0200004577637,0.893089532852173,6.16618537902832,0.428571432828903,4.27005577087402,0.5065096616745,0.0,0.0,5.16618537902832,87.0,3.24318218231201,0.263049721717834,0.16666667163372,1.63502776622772,0.160987630486488,1.0,0.0,0.235702261328697,0.117851130664349,0.979362547397614,0.0270459596067667,9.0,0.0,0.0833333358168602,0.567513883113861,0.0,0.75,0.0,-0.008552186191082,6.125,0.0,0.0,0.306186228990555,657.010009765625,2.0,-0.00479573383927345,8.0,0.477324694395065,397.029541015625,0.0,5.67623996734619,-0.000169157283380628,376.363250732422,0.20412415266037,1.0,6.0,357.642852783203,-5.81604672333924e-06,1.91925978660583,0.0,273.8193359375,114.0,0.0,0.40824830532074,0.0,0.0,218.594940185547,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,124.0,1.0,3.0,14.537260055542,7.0,7.0,0.134364366531372,0.5,4.0,0.0,1.06624269485474,0.409736037254333,0.0,8.8904914855957,7.41192483901978,4.77054214477539,23.5489387512207,8.50900459289551,6.50168895721436,24.6641845703125,7.13479328155518,39.4386520385742,16.1209564208984,37.2999992370605,5.82088851928711,46.9925537109375,0.5,10.2873649597168,4.30048274993896,1.0,0.0,41.9925537109375,354.0,10.3335494995117,3.12341356277466,4.80327558517456,8.98092079162598,2.20435452461243,2.0,0.0,2.03974747657776,7.94043684005737,7.22001552581787,0.196543991565704,16.84375,1.0,10.7882375717163,5.74754571914673,0.0,1.0,1.0,-0.0988880395889282,5.81717443466187,1.0,0.219913199543953,4.27081966400146,2454.02001953125,4.0,0.0151889445260167,2.60631012916565,0.942942321300507,1958.99682617188,0.725796043872833,9.12534141540527,-0.00609705271199346,2400.87768554688,3.32086515426636,0.0,45.0,3714.4404296875,0.00306482356972992,16.7050762176514,0.167184934020042,4100.34765625,943.0,0.0,2.56078720092773,4.0,0.492719799280167,3376.17309570312,6.67987442016602,1.25924348831177,0.0,10.3507375717163,0.0,14.9735403060913,0
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,52.0,0.0,0.0,7.84359455108643,8.0,7.0,0.0657229274511337,0.0,1.0,0.0,0.0,0.0464731268584728,0.5,5.02110719680786,1.9876092672348,0.5,13.5489377975464,3.49987840652466,0.288675129413605,12.9962759017944,2.34820222854614,16.1028366088867,8.81155490875244,26.2999992370605,1.58463072776794,10.9962759017944,0.444444447755814,5.8256983757019,0.894559383392334,0.0,0.0,8.66418361663818,166.0,4.63358497619629,0.503421604633331,0.301279574632645,3.26934242248535,0.317145675420761,1.0,0.0,0.176776692271233,0.404799103736877,2.4469358921051,0.2642782330513,10.0833330154419,0.0,0.290794104337692,1.47309613227844,0.0,0.800000011920929,1.0,-0.152339711785316,5.61224508285522,1.0,0.0,0.779862940311432,768.02001953125,1.0,0.0612950883805752,4.0,0.7557293176651,538.637634277344,0.0,8.07365989685059,-0.0332842506468296,562.342590332031,0.521553039550781,0.0,10.0,640.880310058594,-0.00712899630889297,5.1481785774231,0.201184466481209,458.829498291016,241.0,0.0,0.492799282073975,1.0,0.142258897423744,370.085113525391,0.777317047119141,0.0,1.0,1.12671315670013,0.0,0.904447615146637,0
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,58.0,5.0,2.0,8.09385776519775,0.0,0.0,0.0277777779847383,0.0,3.0,0.0,1.60356748104095,0.0299263969063759,0.0,4.26829051971436,5.65763330459595,0.333333343267441,12.0,4.07613277435303,2.52982211112976,12.0,2.01241135597229,17.0,9.19023418426514,0.0,1.11920237541199,15.0,0.428571432828903,5.53702354431152,0.636488676071167,1.0,0.0,10.0,126.0,5.4919228553772,0.421832323074341,1.39140295982361,3.64884853363037,0.208075866103172,0.0,0.0,1.42955839633942,1.3194385766983,2.43672227859497,0.000915230135433376,10.0833330154419,,1.06422424316406,1.63807117938995,4.0,0.75,1.0,-6.11804280197248e-05,3.80622839927673,,0.25,1.19280898571014,652.0,3.0,-0.000313612486934289,2.77777767181396,0.781902611255646,751.80029296875,0.25,4.88359355926514,-7.96215899754316e-05,828.0185546875,0.721404492855072,0.0,15.0,1094.2109375,-3.20055914926343e-06,6.59753942489624,0.0833333358168602,922.826721191406,201.0,,1.71448707580566,0.0,0.100592233240604,574.133850097656,2.35468101501465,0.433012694120407,,2.63406991958618,2.0,2.49030327796936,1
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,58.0,5.0,1.0,8.15642642974854,0.0,2.0,0.0277777779847383,0.0,2.0,0.0,0.25,0.0284601077437401,0.0,4.61602067947388,3.85049629211426,0.333333343267441,14.1344566345215,2.88167333602905,0.942809045314789,13.8306474685669,2.15776062011719,16.9968338012695,9.6817979812622,20.3099994659424,1.35246288776398,17.9965553283691,0.5,6.31239175796509,0.663800001144409,1.0,,13.8303689956665,153.0,4.76563024520874,0.32429426908493,0.694576621055603,4.18418312072754,0.194792315363884,0.0,,0.282564043998718,0.872533082962036,3.0232264995575,0.215062648057938,11.0769233703613,,0.672693192958832,1.9181045293808,4.0,1.0,1.0,-0.0999526754021645,5.671875,,0.0,1.17389130592346,628.02001953125,4.0,-0.0127471759915352,3.0,0.715131878852844,716.533081054688,0.0372678004205227,7.58572816848755,0.0100571168586612,783.171875,0.831284165382385,0.0,17.0,975.334838867188,-0.0061690709553659,7.48614168167114,0.0833333358168602,934.811218261719,262.0,,0.537457466125488,0.0,0.107038088142872,641.571044921875,1.53323936462402,0.0833333358168602,,2.15059351921082,2.0,2.02712869644165,0
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,52.0,0.0,0.0,8.47704982757568,5.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.101565323770046,0.0,4.31587505340576,0.0,3.53277564048767,98.6506423950195,3.60897612571716,0.0,22.8036289215088,2.3549702167511,38.4410705566406,8.43072128295898,44.0200004577637,1.81652009487152,54.3312072753906,0.333333343267441,5.14706563949585,0.695075154304504,0.0,,75.5332565307617,99.0,4.55936288833618,0.465284466743469,1.22522139549255,3.78272390365601,0.0776064842939377,0.0,,0.706181764602661,1.95103788375854,2.47126626968384,0.246697813272476,9.09090900421143,,1.85537922382355,1.70471298694611,2.0,0.5,0.0,-0.02916538156569,3.59999990463257,,0.0,0.922798097133636,86.0400009155273,0.0,-0.0739815384149551,1.9753086566925,0.556484639644623,792.205749511719,0.12677313387394,1.5,0.0212206728756428,884.969421386719,0.300789654254913,0.0,15.0,1152.01550292969,-0.0908070653676987,6.60385465621948,0.0555555559694767,1014.08013916016,148.0,,0.867978751659393,0.0,0.205950379371643,511.976257324219,2.11262774467468,0.272165536880493,,2.67232036590576,4.0,3.43565249443054,0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,40.0,0.0,0.0,5.16486310958862,6.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0237628296017647,0.25,2.65734648704529,1.09204828739166,0.5,10.5489377975464,1.70147967338562,0.70710676908493,9.99627590179443,1.05332136154175,12.3283681869507,6.69023466110229,29.4599990844727,0.610485792160034,10.3283681869507,0.400000005960464,4.3256983757019,0.348640233278275,0.0,,6.43865299224854,71.0,3.5460512638092,0.095593474805355,0.221646726131439,2.62234830856323,0.0314645655453205,0.0,,0.142576977610588,0.233575955033302,1.93051660060883,0.249281093478203,7.11111116409302,,0.194154977798462,1.33122432231903,4.0,0.666666686534882,0.0,-0.111612625420094,3.23966932296753,,0.0,0.534517824649811,217.020004272461,0.0,-0.0094042494893074,2.0,0.815709114074707,367.964691162109,0.0,3.53277564048767,-0.0589460916817188,393.156127929688,0.201184466481209,0.0,9.0,469.590850830078,0.088468424975872,5.11154460906982,0.0833333358168602,356.202514648438,88.0,,0.492799282073975,0.0,0.142258897423744,163.389038085938,0.83710366487503,0.0,,1.14665949344635,2.0,1.24013328552246,0
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,78.0,5.0,1.0,9.06154155731201,0.0,3.0,0.0963288396596909,0.5,1.0,0.0,0.0,0.142111405730247,0.0,5.69026041030884,1.78772068023682,0.333333343267441,23.3966674804688,4.74074220657349,1.0,25.5607891082764,3.52985572814941,33.0832710266113,10.8889055252075,60.3400001525879,2.32155704498291,31.1119251251221,0.5,7.10419034957886,1.43973910808563,0.0,,23.2678241729736,195.0,6.75954341888428,0.885969281196594,1.61278927326202,5.47542476654053,0.404000610113144,0.0,,0.800278306007385,1.89693927764893,4.00725889205933,0.27726799249649,11.484375,,1.98512732982635,2.59161996841431,4.0,1.0,0.0,-0.204911693930626,4.47258996963501,,0.0323152802884579,1.82472658157349,690.049987792969,3.0,0.158059909939766,2.39714622497559,0.729136943817139,1158.73913574219,0.188328251242638,6.77558326721191,-0.129307955503464,1340.94848632812,0.77901428937912,0.0,21.0,1882.26538085938,0.0369317010045052,5.98999404907227,0.155502110719681,1647.87585449219,355.0,,1.48803389072418,0.0,0.311004221439362,1295.595703125,3.31981921195984,0.622008442878723,,4.45655536651611,2.0,5.37926387786865,0
+InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0,104.0,18.0,0.0,11.2396583557129,0.0,0.0,0.096225045621395,0.0,0.0,0.0,0.0,0.0645820200443268,0.0,7.01278305053711,0.0,1.5,26.4248828887939,5.30889177322388,0.0,29.1717700958252,4.12957859039307,40.4693145751953,13.8386526107788,26.8799991607666,3.02958607673645,44.4655914306641,0.5,9.81551551818848,2.12173843383789,0.0,0.0,39.7290725708008,270.0,8.3708267211914,1.11537158489227,1.62526738643646,7.4544734954834,0.69855123758316,0.0,0.0,0.624971270561218,2.43876361846924,6.17379140853882,0.122577577829361,14.9173555374146,0.0,2.93491411209106,5.00382280349731,15.0,1.0,0.0,-0.0313583686947823,6.84000015258789,1.0,0.0342497900128365,2.73919892311096,989.02001953125,0.0,-0.0252282340079546,3.12244892120361,0.709863722324371,1247.37170410156,0.220893666148186,26.958890914917,-0.00465832697227597,1464.16076660156,2.07395315170288,0.0,33.0,2039.94165039062,-5.28544915141538e-05,15.8594980239868,0.306186228990555,2194.0341796875,730.0,0.0,1.02923774719238,0.0,0.153093114495277,2042.57165527344,3.36784696578979,0.644337594509125,0.0,5.95037889480591,3.0,8.62758731842041,0
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,42.0,0.0,0.0,5.99570083618164,2.0,1.0,0.0294627826660872,0.0,1.0,0.0,0.0,0.0776018276810646,0.0,3.37585067749023,0.5,1.5,17.7927169799805,2.79478597640991,1.44224953651428,11.7826633453369,1.53946602344513,17.9725303649902,6.85337114334106,47.9099998474121,1.24931144714355,13.5682153701782,0.25,4.18154048919678,0.450355350971222,0.0,0.0,13.3348379135132,63.0,4.02262210845947,0.265319645404816,0.54144012928009,2.41421365737915,0.0,2.0,0.0,0.498079180717468,0.88539719581604,2.34933519363403,0.173901379108429,7.11111116409302,0.0,0.672627210617065,0.98559856414795,0.0,0.333333343267441,0.0,-0.139572754502296,2.72222232818604,0.0,0.0,0.696923434734344,289.040008544922,2.0,0.125052362680435,2.0,0.432220250368118,497.804565429688,0.0,0.0,-0.0976873189210892,540.083740234375,0.0,0.0,9.0,668.719604492188,0.025257021188736,2.0800838470459,0.0680413842201233,490.197021484375,84.0,1.0,0.866025388240814,1.0,0.20412415266037,241.670928955078,1.0,0.0,0.0,1.99578189849854,0.0,1.74740028381348,0
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,56.0,6.0,0.0,7.55681943893433,0.0,4.0,0.0320750139653683,0.16666667163372,0.0,0.0,0.0,0.0143443830311298,0.0,4.39920139312744,0.0,0.0,14.9089260101318,2.76981091499329,0.0,14.1627397537231,1.86117649078369,16.3289241790771,9.51866149902344,43.7000007629395,1.25023627281189,16.439302444458,0.428571432828903,6.380539894104,0.728397846221924,0.0,0.0,15.494553565979,140.0,4.73551988601685,0.274055242538452,0.47868886590004,3.6354284286499,0.128752455115318,0.0,,0.186338990926743,0.654509484767914,2.96289491653442,0.264175325632095,11.0769233703613,,0.622879862785339,2.20578551292419,5.0,0.75,0.0,-0.106471687555313,6.45333337783813,,0.0,1.06692659854889,628.030029296875,4.0,-0.132671967148781,3.70370364189148,0.846687376499176,673.212768554688,0.0372678004205227,12.5379114151001,0.17251355946064,731.050354003906,0.569035589694977,0.0,15.0,879.412658691406,-0.0158915109932423,4.58575630187988,0.102062076330185,837.394653320312,260.0,,0.333333343267441,0.0,0.0589255653321743,656.775146484375,0.942809045314789,0.0833333358168602,,1.56903564929962,1.0,1.96302914619446,0
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,1.0,42.0,0.0,0.0,5.56009769439697,5.0,5.0,0.0883883461356163,0.0,0.0,0.0,0.0,0.0837226435542107,0.0,3.46938872337341,2.00414514541626,0.0,9.77446937561035,2.73658227920532,0.0,9.33209228515625,1.94938743114471,12.9962759017944,6.74264049530029,20.2299995422363,1.28100478649139,10.9962759017944,0.400000005960464,4.26776695251465,0.869195580482483,0.0,0.0,4.33209180831909,67.0,3.72487378120422,0.239614069461823,0.61014986038208,2.91421365737915,0.0510310381650925,0.0,0.0,0.394917279481888,0.712205648422241,1.75888347625732,0.084070049226284,7.11111116409302,1.0,0.56450629234314,1.20710682868958,0.0,0.666666686534882,0.0,-0.0306271184235811,2.72222232818604,0.0,0.0559016987681389,0.478553384542465,369.010009765625,0.0,-0.0111814392730594,1.70414197444916,0.878797709941864,434.492340087891,0.0,7.73231601715088,-6.87151405145414e-05,472.402465820312,0.125,0.0,10.0,596.106140136719,-0.000154715919052251,0.0,0.0883883461356163,438.415893554688,84.0,0.0,0.926776707172394,0.0,0.150888353586197,151.304702758789,1.63388347625732,0.0,0.0,1.92049515247345,0.0,1.38388347625732,0
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0,62.0,5.0,1.0,7.86949872970581,0.0,5.0,0.0879767164587975,0.0,0.0,0.0,0.0,0.0622089318931103,0.0,4.92002725601196,0.0,0.0,13.7199764251709,3.51174640655518,0.0,14.8309259414673,2.45862126350403,17.8309268951416,8.93287467956543,15.2700004577637,1.71087765693665,14.6923589706421,0.5,6.44948959350586,1.18979144096375,0.0,0.0,10.498556137085,174.0,5.24377393722534,0.49821862578392,0.491451144218445,4.11615657806396,0.287617295980453,0.0,1.0,0.275965005159378,0.647195637226105,3.31708836555481,0.166362881660461,9.55102062225342,0.0,0.686801135540009,2.63299322128296,5.0,1.0,0.0,-0.101951651275158,5.02422142028809,0.0,0.0,1.23148417472839,744.02001953125,5.0,-0.0570257753133774,3.0,0.585947334766388,756.440368652344,0.0,14.7579183578491,0.098121128976345,832.637878417969,0.833333313465118,0.0,14.0,1019.81597900391,-0.0235652197152376,4.74510288238525,0.20412415266037,855.038513183594,264.0,,0.40824830532074,0.0,0.144337564706802,602.770568847656,0.813052535057068,0.0,0.0,1.27903914451599,1.0,1.57908487319946,0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,62.0,6.0,0.0,6.20668458938599,0.0,0.0,0.0240562614053488,2.44179677963257,0.0,0.25,0.0,0.0322748608887196,0.0,3.14513397216797,0.0,2.38110160827637,17.592321395874,2.15909051895142,0.0,15.8783264160156,1.38682103157043,22.2062301635742,10.0080718994141,88.5100021362305,0.814142048358917,24.0925922393799,0.5,6.03658103942871,0.431473970413208,0.0,,22.7790622711182,119.0,5.60576343536377,0.156404346227646,0.497080266475677,4.13821697235107,0.0604724064469337,0.0,,0.259536743164062,0.537392854690552,3.31346035003662,0.196679979562759,11.0769233703613,,0.488930910825729,1.93341875076294,3.0,1.0,0.0,0.0265110768377781,4.48148155212402,,0.0,1.08348917961121,133.070007324219,0.0,-0.0533232837915421,2.47933888435364,0.738012313842773,475.940338134766,0.0503840893507004,2.38110160827637,-0.104437246918678,544.065551757812,0.54997193813324,0.0,19.0,721.124938964844,0.012575970031321,4.58575630187988,0.0680413842201233,680.466613769531,234.0,,1.13128232955933,0.0,0.146608799695969,436.848754882812,2.51677393913269,0.429300367832184,,3.77983808517456,3.0,4.35032272338867,0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,42.0,5.0,1.0,5.94329452514648,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0652223899960518,0.0,3.09365582466125,1.31037068367004,1.65096366405487,17.0727424621582,2.43216729164124,1.31037068367004,11.1179227828979,1.48328006267548,16.2358455657959,6.85337114334106,26.0200004577637,0.86726450920105,16.6781177520752,0.400000005960464,4.19837713241577,0.471084147691727,0.0,,8.06966018676758,67.0,3.87279200553894,0.177690327167511,0.641088485717773,2.86036610603333,0.0157485194504261,0.0,,0.413663417100906,0.640950441360474,1.81676292419434,0.0458443500101566,7.11111116409302,,0.670455992221832,1.33160018920898,3.0,0.666666686534882,0.0,-0.010837989859283,2.72222232818604,,0.0,0.504473328590393,217.020004272461,1.0,-0.0240701902657747,1.70414197444916,0.772790372371674,510.823852539062,0.0545544736087322,1.65096366405487,0.0139094227924943,554.21533203125,0.0680413842201233,1.0,10.0,694.37548828125,0.00115247489884496,5.85380077362061,0.0680413842201233,528.603393554688,84.0,,0.760079681873322,0.0,0.20412415266037,185.205307006836,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,10.0,1.0,0.0,2.27005553245544,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.977283895015717,1.41421353816986,0.0,4.77446889877319,0.371785014867783,0.0,3.33209204673767,0.096225045621395,2.33209204673767,3.41421365737915,17.0699996948242,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,2.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.137713983654976,4.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.0556201115250587,3.0,1.0,0.0,0.0,37.0099983215332,0.0,-0.0122001171112061,4.0,0.894219398498535,81.6017379760742,0.0,1.0,-0.00103676482103765,64.2808227539062,0.0,0.0,1.0,38.6713829040527,0.0,0.0,0.0,14.9384889602661,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,46.0,6.0,0.0,5.02032470703125,0.0,0.0,0.0277777779847383,0.721124768257141,0.0,0.0,0.0,0.0248451996594667,0.0,2.63372921943665,0.0,0.333333343267441,12.6833953857422,1.77350759506226,0.0,11.6052093505859,1.06052780151367,15.4352073669434,7.56047773361206,54.3699989318848,0.574348509311676,13.3249225616455,0.5,4.69837713241577,0.346924364566803,0.0,,7.8266453742981,88.0,4.26396894454956,0.112043373286724,0.276023805141449,3.00332260131836,0.0202860198915005,0.0,,0.186338990926743,0.230874732136726,1.95252978801727,0.112610802054405,8.10000038146973,,0.199774220585823,1.44913530349731,4.0,1.0,0.0,-0.0143555505201221,3.40828394889832,,0.0,0.919957399368286,135.039993286133,0.0,-0.0114610809832811,2.28571438789368,0.754790723323822,365.423767089844,0.0124225998297334,3.30192732810974,7.14058623998426e-05,399.888641357422,0.19245009124279,0.0,11.0,491.731048583984,-0.0347363166511059,5.65685415267944,0.0833333358168602,380.137878417969,120.0,,0.788675129413605,0.0,0.131445854902267,167.102127075195,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
+InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0,90.0,11.0,2.0,9.29710578918457,2.0,1.0,0.080686129629612,0.0,0.0,0.0,0.0,0.0867257416248322,0.25,5.68246126174927,0.0,5.08567523956299,18.5489387512207,4.1406364440918,0.0,19.9962768554688,2.99884247779846,27.9925518035889,11.6649255752563,26.2999992370605,2.12662243843079,28.6567363739014,0.444444447755814,8.343337059021,1.49530744552612,0.0,0.0,23.7670211791992,259.0,7.3152494430542,0.779245018959045,0.842227101325989,6.2953028678894,0.480264037847519,1.0,0.0,0.382821500301361,1.13913536071777,5.40602111816406,0.272335708141327,12.055401802063,0.0,1.33568215370178,4.47794342041016,9.0,0.800000011920929,0.0,-0.0794417187571526,5.32544374465942,1.0,0.0,2.79184579849243,689.02001953125,0.0,-0.0433403067290783,2.55999994277954,0.524896502494812,1063.77868652344,0.0656214579939842,12.5060062408447,-0.104579694569111,1245.64038085938,2.03778409957886,0.0,26.0,1713.26086425781,0.0907880291342735,16.5180625915527,0.240950956940651,1672.50402832031,500.0,0.0,0.871785044670105,1.0,0.332161635160446,1278.41625976562,2.28752446174622,0.247599765658379,1.0,3.82268643379211,3.0,5.43558216094971,0
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,64.0,0.0,0.0,7.81402587890625,4.0,4.0,0.131094351410866,0.0,3.0,0.0,0.94494080543518,0.397825986146927,0.0,4.72052669525146,3.88832259178162,0.0,11.7744693756104,4.92969131469727,1.19055080413818,12.6641836166382,3.535888671875,21.9925518035889,8.11288452148438,9.22999954223633,2.74410462379456,16.6641845703125,0.25,5.01938533782959,1.95548141002655,0.0,0.0,7.0,82.0,5.75029182434082,1.28845119476318,2.41060328483582,4.18026924133301,0.31605926156044,1.0,0.0,1.51357626914978,3.5973014831543,3.5172643661499,0.154349341988564,7.63888883590698,0.0,4.37629842758179,2.52887463569641,0.0,0.333333343267441,0.0,-0.0509550981223583,2.02500009536743,0.0,0.219913199543953,1.71241521835327,790.010009765625,3.0,-0.0452691540122032,1.11111116409302,0.664965629577637,716.281799316406,0.262188702821732,3.30192732810974,0.0132318278774619,853.23583984375,0.441768229007721,0.0,16.0,1303.12097167969,0.00581775000318885,2.82842707633972,0.174230858683586,1003.68017578125,128.0,0.0,2.12159109115601,0.0,0.609807968139648,359.346008300781,3.25685596466064,0.348461717367172,1.0,5.35204410552979,0.0,6.70903396606445,0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,5.0206446647644,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0475345477461815,0.0,2.67698907852173,0.0,0.333333343267441,16.0727424621582,1.98798704147339,0.0,10.1179227828979,1.12198138237,14.2358455657959,5.98312759399414,26.0200004577637,0.588768482208252,11.2358455657959,0.400000005960464,3.78769373893738,0.440440118312836,0.0,,4.11792278289795,58.0,3.3650438785553,0.095069095492363,0.329329013824463,2.30453038215637,0.0,0.0,,0.285207271575928,0.259733587503433,1.4267463684082,0.0410009883344173,6.125,,0.316126346588135,1.30473780632019,4.0,0.666666686534882,0.0,-0.0123502882197499,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.00201437715440989,1.79999995231628,0.606096148490906,411.37646484375,0.0,3.30192732810974,-0.0010634494246915,436.046875,0.0,1.0,7.0,513.993774414062,-0.0180799681693316,5.65685415267944,0.0833333358168602,341.955291748047,62.0,,0.577350258827209,0.0,0.16666667163372,91.2741775512695,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,108.0,0.0,0.0,15.0751514434814,14.0,2.0,0.0641500279307365,3.0,2.0,0.0,9.99999971718069e-10,0.0453609228134155,0.0,8.6498966217041,0.000374490773538128,4.76220293421648e-06,34.9456062316895,6.28520107269287,0.000192224906641059,34.5579681396484,2.80100440979004,35.3115539550781,19.2946815490723,135.020004272461,1.97175669670105,18.3323707580566,0.999000012874603,11.5753870010376,1.12847018241882,0.0,0.0,14.664740562439,755359680.0,11.2671699523926,0.429300367832184,0.643950521945953,5.0589656829834,0.195478409528732,2.0,0.0,0.977966368198395,0.879652798175812,4.17901706695557,0.323518097400665,25.0,,0.755724489688873,2.90913558006287,10.0,999.0009765625,0.0,-0.224597156047821,14.1066665649414,,0.0289036650210619,1.19104409217834,2104.07006835938,2.0,0.0631789118051529,20.1666660308838,,1184.41479492188,0.0,0.0,-0.000317534140776843,1223.78674316406,0.638071179389954,2.0,18.0,1440.08154296875,-2.29255383601412e-05,0.00104044668842107,0.20412415266037,976.680969238281,199999995904.0,,3.22474479675293,0.0,0.144337564706802,662.45751953125,1.28445708751678,0.0,,2.08377695083618,2.0,2.18682599067688,0
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,1.0,28.0,0.0,0.0,5.2232346534729,4.0,3.0,0.0,0.0,1.0,0.0,0.16666667163372,0.0,0.0,2.95090413093567,3.13459134101868,0.0,8.77446937561035,1.82469296455383,0.70710676908493,7.33209180831909,1.02350127696991,7.66418409347534,6.40577745437622,20.2299995422363,0.480806648731232,6.66418409347534,0.5,3.80806040763855,0.252274721860886,0.0,0.0,4.33209180831909,63.0,2.65564846992493,0.0589255653321743,0.117254346609116,1.74740028381348,0.0,1.0,0.0,0.0912870913743973,0.082911342382431,0.75670999288559,0.094791166484356,8.0,1.0,0.0719958618283272,0.492799282073975,0.0,1.0,0.0,-0.0441078767180443,5.14285707473755,0.0,0.0,0.144337564706802,305.010009765625,1.0,-0.00416907155886292,5.0,0.688158929347992,290.268768310547,0.0,3.14734530448914,0.000961047306191176,275.775817871094,0.0,0.0,6.0,262.779266357422,-7.76457018218935e-05,2.55577230453491,0.0,206.448318481445,76.0,0.0,0.288675129413605,0.0,0.0,133.453216552734,0.492799282073975,0.0,0.0,0.348461717367172,0.0,0.288675129413605,0
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,30.0,4.0,0.0,4.25661468505859,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0248451996594667,0.0,2.27048087120056,1.3731781244278,0.0,7.35998821258545,1.47111880779266,1.0,7.33237028121948,0.812775373458862,8.49855613708496,5.11288404464722,12.8900003433228,0.448139190673828,5.16618537902832,0.25,3.3938467502594,0.247659906744957,0.0,1.0,1.0,45.0,2.74318218231201,0.0496903993189335,0.149071201682091,1.89384686946869,0.0,0.0,0.0,0.129099443554878,0.129099443554878,1.30671286582947,0.0781575813889503,5.14285707473755,0.0,0.099380798637867,0.901047587394714,4.0,0.333333343267441,1.0,-0.0330635271966457,2.34375,0.0,0.0,0.20412415266037,154.009994506836,1.0,-0.0143486289307475,1.5,0.526324093341827,283.827911376953,0.0,3.96540641784668,0.00725735398009419,291.889862060547,0.0,0.0,5.0,324.106719970703,0.0010760105215013,2.14913988113403,0.102062076330185,196.17121887207,42.0,0.0,0.288675129413605,0.0,0.102062076330185,34.564151763916,0.40824830532074,0.0,0.0,0.433012694120407,1.0,0.40824830532074,0
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,24.0,2.0,0.0,4.30058479309082,2.0,1.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,2.22452545166016,2.80396580696106,0.0,7.77446889877319,1.32742726802826,0.81649661064148,6.33209180831909,0.680234611034393,6.66418409347534,5.69867038726807,20.2299995422363,0.266985684633255,5.66418409347534,0.400000005960464,3.30806040763855,0.0680413842201233,2.0,0.0,3.33209204673767,45.0,2.30209517478943,0.0,0.135393664240837,1.47839784622192,0.0,1.0,0.0,0.105409257113934,0.086066298186779,0.696923434734344,0.0842875465750694,7.0,1.0,0.0304290316998959,0.20412415266037,0.0,0.666666686534882,2.0,-0.0277638174593449,4.16666650772095,0.0,0.0,0.0,214.009994506836,0.0,-0.0198554992675781,3.83999991416931,0.655468165874481,268.202178955078,0.0,1.65096366405487,0.00437680585309863,251.338256835938,0.0,0.0,5.0,237.211700439453,0.00108757987618446,2.38110160827637,0.0,174.381042480469,50.0,0.0,0.288675129413605,0.0,0.0,92.3272857666016,0.492799282073975,0.0,0.0,0.40824830532074,0.0,0.20412415266037,2
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.0,52.0,0.0,0.0,7.87793493270874,4.0,3.0,0.0680413842201233,0.0,3.0,0.0,0.721124768257141,0.137754127383232,0.0,4.78990936279297,2.88884544372559,3.14734530448914,11.7744693756104,4.39344358444214,4.83966255187988,11.3320922851562,2.98719000816345,15.6641836166382,8.43072128295898,20.2299995422363,2.15188241004944,14.9962759017944,0.5,5.10906076431274,1.3444105386734,0.0,0.0,11.3283681869507,95.0,4.80337953567505,0.915320217609406,1.52066850662231,3.35415959358215,0.174703046679497,4.0,0.0,0.863500475883484,1.88056206703186,2.6792049407959,0.0752622708678246,9.09090900421143,1.0,1.93211650848389,1.46274888515472,0.0,1.0,0.0,-0.0240425206720829,3.59999990463257,0.0,0.0,1.04373681545258,851.010009765625,3.0,-0.0120851658284664,2.21453285217285,0.769012808799744,642.672729492188,0.179115906357765,1.65096366405487,-0.00141777843236923,708.489624023438,0.196418553590775,0.0,14.0,915.533935546875,-8.63958412082866e-05,6.83080291748047,0.0680413842201233,795.748779296875,150.0,0.0,0.993793487548828,0.0,0.175366476178169,469.149505615234,1.83847367763519,0.232307806611061,0.0,2.72335362434387,0.0,2.77096581459045,0
+InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.0,78.0,11.0,1.0,8.53779315948486,0.0,0.0,0.0598527938127518,0.25,0.0,0.0,0.0,0.0406558699905872,0.0,4.8824610710144,0.0,3.14734530448914,17.9089260101318,3.28810834884644,0.0,17.9965553283691,2.13614797592163,24.0482978820801,11.3804693222046,52.8199996948242,1.3477668762207,23.6572933197021,0.444444447755814,7.7708568572998,0.817752182483673,0.0,,20.4869499206543,238.0,6.64261770248413,0.30809023976326,0.489169985055923,5.33859014511108,0.158401027321815,0.0,,0.261254101991653,0.573345720767975,4.31372308731079,0.190775126218796,12.4567470550537,,0.55139684677124,3.08332085609436,9.0,0.800000011920929,1.0,-0.0956459268927574,6.07438039779663,,0.0,1.59447717666626,544.030029296875,0.0,0.0347440615296364,3.49519896507263,0.50982791185379,886.784606933594,0.0330676548182964,10.1548261642456,-0.0913020819425583,994.983459472656,0.992761492729187,0.0,21.0,1272.59228515625,0.0721845552325249,11.4499855041504,0.185395404696465,1175.03601074219,459.0,,0.811611413955688,1.0,0.203614637255669,901.506713867188,1.87561523914337,0.19245009124279,,2.97497844696045,3.0,3.57279539108276,0
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,68.0,8.0,2.0,7.55161428451538,0.0,0.0,0.0569202154874802,0.0,0.0,0.0,0.0,0.0284601077437401,0.0,4.37522268295288,0.0,2.38110160827637,15.1344566345215,2.93103837966919,0.0,15.6644620895386,1.97848701477051,19.9965553283691,9.8031187057495,29.9599990844727,1.25948309898376,19.4945526123047,0.5,6.87700986862183,0.787653148174286,0.0,1.0,15.494553565979,183.0,5.65529680252075,0.30060750246048,0.461675941944122,4.78679990768433,0.165538117289543,0.0,0.0,0.217697709798813,0.561244547367096,3.70480060577393,0.203898578882217,10.5155553817749,,0.575930237770081,2.8459792137146,9.0,1.0,2.0,-0.0811159685254097,5.18559551239014,,0.0,1.33883595466614,394.019989013672,0.0,-0.00405489234253764,2.75,0.775291204452515,774.247985839844,0.0340206921100616,11.3306121826172,0.0195363946259022,870.599670410156,0.916116058826447,0.0,18.0,1105.59887695312,-0.0962758138775826,11.1108913421631,0.20412415266037,1009.05926513672,307.0,,0.52578341960907,1.0,0.117851130664349,740.564514160156,1.54151904582977,0.19245009124279,,2.28553605079651,2.0,2.983478307724,0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,46.0,5.0,1.0,5.57311105728149,0.0,0.0,0.0277777779847383,0.5,1.0,0.0,0.0,0.0402003787457943,0.0,2.91012239456177,1.51967132091522,0.5,11.9089260101318,2.09611320495605,1.15470051765442,11.2731170654297,1.21247494220734,14.7710237503052,7.56047773361206,34.1399993896484,0.741532921791077,12.660737991333,0.400000005960464,4.69837713241577,0.424194931983948,0.0,,8.66073799133301,80.0,4.27587413787842,0.137053743004799,0.363750547170639,2.91976571083069,0.037854228168726,0.0,,0.278470069169998,0.382940888404846,2.08652830123901,0.0582411661744118,8.10000038146973,,0.361588805913925,1.57210290431976,4.0,0.666666686534882,0.0,-0.000891415576916188,3.40828394889832,,0.0,0.603098630905151,199.029998779297,1.0,-0.0195172075182199,2.28571438789368,0.514082014560699,410.741973876953,0.0124225998297334,3.53277564048767,-0.00891489256173372,447.344329833984,0.328532844781876,0.0,11.0,551.369934082031,0.00704909535124898,5.11154460906982,0.0833333358168602,429.299224853516,117.0,,0.788675129413605,0.0,0.131445854902267,218.361679077148,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,20.0,0.0,0.0,3.32842707633972,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.20710682868958,0.0,0.0,5.35998821258545,1.45710682868958,0.0,5.33237028121948,0.95710676908493,5.33237028121948,3.5355339050293,12.8900003433228,0.625,0.0,0.0,2.5,0.0,0.0,0.0,0.0,20.0,1.76776695251465,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.0641189962625504,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.0,-0.0346897058188915,1.44000005722046,0.0,0.0,0.0,176.009994506836,2.0,0.00263020768761635,0.639999985694885,0.276457011699677,181.34294128418,0.0,4.24264049530029,0.0,181.298812866211,0.0,0.0,0.0,181.260498046875,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0,46.0,5.0,1.0,5.89050817489624,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0531942546367645,0.0,3.06726241111755,0.0,1.65096366405487,18.4327297210693,2.27981162071228,0.0,12.2841081619263,1.37088894844055,17.4020309448242,7.56047773361206,49.810001373291,0.797429203987122,16.7344017028809,0.400000005960464,4.73638200759888,0.511216402053833,0.0,,11.7620182037354,80.0,4.06383609771729,0.150086522102356,0.493184357881546,3.14904141426086,0.0282671600580215,0.0,,0.344484359025955,0.503057897090912,2.21913194656372,0.141130000352859,8.10000038146973,,0.55524343252182,1.67126762866974,3.0,0.666666686534882,0.0,-0.0284731406718493,3.40828394889832,,0.0,0.587806642055511,135.029998779297,0.0,-0.00796394236385822,1.99111115932465,0.635210514068604,527.452514648438,0.0240562614053488,2.62074136734009,-0.0369851142168045,579.319946289062,0.212378948926926,1.0,12.0,727.70849609375,-0.0381207205355167,7.48569059371948,0.0680413842201233,596.498962402344,115.0,,0.6910440325737,0.0,0.184195280075073,278.683288574219,1.4182003736496,0.117851130664349,,1.83720648288727,3.0,2.34755921363831,0
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,34.0,0.0,0.0,5.8164963722229,0.0,0.0,0.0,0.0,4.0,0.0,2.12132024765015,0.0,0.5,2.61237239837646,0.0,0.0,9.54893779754639,2.70601606369019,1.75476539134979,7.99627590179443,0.449914962053299,12.434928894043,6.78445720672607,26.2999992370605,0.431186228990555,5.33209180831909,0.5,3.41650223731995,0.0,0.0,0.0,6.99627590179443,45.0,4.15863132476807,0.0,0.347852885723114,1.0206207036972,0.0,0.0,0.0,1.19570577144623,0.65824830532074,1.22474491596222,0.262800455093384,8.0,0.0,0.268728733062744,0.0,0.0,1.0,1.0,-0.147773697972298,2.51999998092651,1.0,0.20412415266037,0.0,305.019989013672,4.0,0.0218530427664518,7.19999980926514,0.867277026176453,285.093475341797,0.0,0.0,0.00903296656906605,283.114807128906,0.0,0.0,5.0,345.736572265625,-0.0145125342532992,0.0,0.0,174.611709594727,66.0,0.0,1.96890842914581,1.0,0.0,157.377151489258,0.81649661064148,0.0,1.0,2.04124140739441,0.0,1.0206207036972,0
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,72.0,10.0,2.0,7.02705049514771,0.0,0.0,0.114481121301651,0.0,0.0,0.0,0.0,0.135509967803955,0.0,4.31294870376587,0.0,4.24264049530029,13.7744693756104,3.0943808555603,0.0,15.6641836166382,2.28420662879944,22.3283672332764,8.67336177825928,13.1400003433228,1.67476642131805,20.3283672332764,0.333333343267441,6.44948959350586,1.14431822299957,0.0,0.0,13.6641836166382,144.0,5.65248489379883,0.572757482528687,0.63502824306488,5.09118461608887,0.342233896255493,0.0,0.0,0.262188702821732,0.946447789669037,4.57416725158691,0.116519190371037,8.31999969482422,0.0,1.06214082241058,3.82056403160095,8.0,0.5,0.0,-0.0506212674081326,3.2925169467926,0.0,0.0,2.41376352310181,373.010009765625,0.0,-0.0132126193493605,1.33333337306976,0.688163578510284,810.416870117188,0.0548540242016315,9.71420001983643,0.00429434049874544,967.120849609375,1.75953793525696,0.0,19.0,1378.9345703125,0.00116050860378891,13.1604700088501,0.388888895511627,1187.46081542969,219.0,0.0,0.605498850345612,0.0,0.606913268566132,757.345520019531,1.78323984146118,0.191638320684433,0.0,3.26907587051392,0.0,4.51325750350952,0
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,68.0,3.0,2.0,9.68426895141602,3.0,3.0,0.0441941730678082,0.0,4.0,0.0,1.3747296333313,0.158098042011261,0.0,5.32191467285156,5.93121337890625,1.31037068367004,14.7744693756104,4.87542581558228,4.37765836715698,14.3320922851562,3.027174949646,20.6641845703125,10.7675848007202,17.0699996948242,2.21103620529175,19.3320922851562,0.428571432828903,6.43235731124878,1.20450508594513,2.0,0.0,15.3320922851562,153.0,6.43578386306763,0.852577865123749,1.89396524429321,4.22625827789307,0.194149136543274,0.0,0.0,1.32390344142914,2.82041382789612,3.22459936141968,0.128190889954567,12.0714282989502,0.0,2.93214631080627,1.96971929073334,0.0,0.75,0.0,-0.0316778309643269,4.67999982833862,1.0,0.176776692271233,1.6204639673233,974.010009765625,4.0,-0.0346379764378071,3.27272725105286,0.831268906593323,953.084106445312,0.225261896848679,4.20685720443726,-0.00588914006948471,1072.49426269531,0.426967412233353,0.0,19.0,1463.72277832031,0.00429035071283579,6.53404712677002,0.0589255653321743,1352.49011230469,301.0,0.0,1.81227850914001,3.0,0.218443363904953,930.196899414062,2.77725625038147,0.367851138114929,0.0,4.19459772109985,0.0,4.70335006713867,0
+InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0,116.0,18.0,0.0,12.4644031524658,0.0,0.0,0.096225045621395,0.0,0.0,0.0,0.0,0.039283711463213,1.5,7.44041633605957,0.0,0.75,31.7482891082764,5.02131128311157,0.0,35.7372817993164,3.20756149291992,44.3758850097656,15.9599733352661,54.5699996948242,2.20061659812927,44.454418182373,0.5,11.2348947525024,1.40095007419586,0.0,0.0,46.4469680786133,389.0,9.9351406097412,0.587364912033081,0.578200161457062,7.51865768432617,0.358336418867111,0.0,0.0,0.386789679527283,0.863860070705414,6.51456165313721,0.483807504177094,17.8111991882324,0.0,0.894126117229462,5.06800699234009,15.0,1.0,0.0,-0.506972551345825,8.90909099578857,1.0,0.0186432246118784,2.78458404541016,1094.05004882812,0.0,0.454294919967651,5.78566741943359,0.989524841308594,1091.63464355469,0.0,21.5464973449707,-0.156585097312927,1224.14074707031,2.01636552810669,0.0,30.0,1567.36572265625,-0.0672247484326363,11.8764972686768,0.306186228990555,1456.13562011719,1204.0,0.0,1.5391491651535,0.0,0.216506347060204,1382.84252929688,2.34442329406738,0.0,3.0,4.48149061203003,3.0,5.86603355407715,0
+InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0,36.0,6.0,0.0,5.57718801498413,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0629940778017044,0.0,2.95526051521301,0.0,0.333333343267441,23.4255065917969,2.30930733680725,0.0,11.9034748077393,1.30749583244324,17.8069496154785,5.98312759399414,0.0,0.681525647640228,14.8069496154785,0.400000005960464,3.78769373893738,0.59917026758194,0.0,0.0,5.90347480773926,58.0,3.3650438785553,0.125988155603409,0.436435788869858,2.30453038215637,0.0,0.0,,0.377964466810226,0.344206035137177,1.4267463684082,0.0509229935705662,6.125,,0.499412149190903,1.30473780632019,4.0,0.666666686534882,0.0,-0.0152897946536541,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.00233003846369684,1.79999995231628,0.556506454944611,452.600219726562,0.0,3.30192732810974,-0.00136178592219949,480.79052734375,0.0,0.0,7.0,564.630737304688,-0.0231314580887556,5.65685415267944,0.0833333358168602,375.508026123047,62.0,,0.577350258827209,0.0,0.16666667163372,101.468994140625,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,38.0,0.0,0.0,7.8111743927002,8.0,9.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.02333450317383,2.17015647888184,0.0,11.7744693756104,3.1984806060791,0.0,10.3320922851562,2.01166725158691,9.33209228515625,8.3639612197876,20.2299995422363,1.24568688869476,8.33209228515625,0.5,5.41421365737915,0.755833625793457,0.0,0.0,7.33209180831909,150.0,3.47487378120422,0.446066737174988,0.0,2.20710682868958,0.252916812896729,0.0,0.0,0.0,0.0,1.38388347625732,0.0834003686904907,11.0,1.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0336307436227798,10.0,0.0,0.0,0.515165030956268,914.010009765625,2.0,-0.00744553282856941,10.0,0.385642975568771,474.577545166016,0.0,13.1851243972778,-0.000603174732532352,450.597717285156,0.301776707172394,0.0,8.0,410.388275146484,-2.04328189283842e-05,0.0,0.0,361.430480957031,220.0,0.0,0.0,0.0,0.0,308.383331298828,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,50.0,5.0,1.0,7.04854726791382,0.0,0.0,0.0240562614053488,0.0,3.0,0.0,0.655185341835022,0.0436981171369553,0.0,3.46876192092896,2.43318581581116,2.38110160827637,12.5489377975464,2.28753328323364,3.80744242668152,12.3283681869507,1.67422485351562,15.3283681869507,8.26758480072021,18.4599990844727,1.03659951686859,16.9925518035889,0.5,5.29122352600098,0.493026673793793,0.0,,11.4386529922485,97.0,4.12667608261108,0.18955272436142,0.609068870544434,3.68572473526001,0.0749630704522133,0.0,,0.242851123213768,0.751061797142029,2.70473051071167,0.300519555807114,9.09090900421143,,0.641962587833405,1.62027525901794,3.0,1.0,0.0,-0.169532507658005,4.13265323638916,,0.0,0.786432921886444,419.019989013672,1.0,0.0200326517224312,1.9753086566925,0.996261537075043,530.377807617188,0.0589255653321743,2.38110160827637,-0.0629015788435936,581.922058105469,0.406526267528534,0.0,15.0,744.264831542969,0.139449030160904,4.58575630187988,0.0680413842201233,696.878234863281,150.0,,0.52578341960907,0.0,0.164266422390938,385.235687255859,1.63915002346039,0.19245009124279,,2.42161870002747,3.0,2.66466617584229,0
+InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0,74.0,5.0,1.0,10.5696802139282,4.0,5.0,0.0240562614053488,0.0,2.0,0.0,0.100000001490116,0.0335307456552982,0.365148365497589,6.0746898651123,3.5966112613678,1.65096366405487,19.3234062194824,3.93726968765259,1.23050880432129,18.6604595184326,2.57922148704529,21.9925518035889,12.5102252960205,35.5299987792969,1.58769059181213,24.0991134643555,0.5,8.31239128112793,0.991406619548798,1.0,,20.6567363739014,303.0,6.21862268447876,0.489290118217468,0.423181384801865,5.02865123748779,0.264237940311432,0.0,,0.214076176285744,0.515020430088043,3.68484449386597,0.436508595943451,15.0588235855103,,0.534224450588226,2.81112456321716,3.0,1.0,1.0,-0.213224649429321,9.0,,0.0,1.81620156764984,1097.03002929688,2.0,-0.0571882985532284,5.44444465637207,0.769331514835358,841.335021972656,0.0138888889923692,10.111554145813,0.15274803340435,905.096130371094,1.08299374580383,0.0,21.0,1090.64880371094,-0.191196873784065,8.7603759765625,0.0680413842201233,1072.39001464844,618.0,,0.537457466125488,0.0,0.144337564706802,856.695251464844,1.43631136417389,0.0833333358168602,,2.10492348670959,3.0,2.62386274337769,0
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,24.0,0.0,0.0,5.05600070953369,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.37062120437622,0.0,0.0,29.9127292633057,3.28936100006104,0.0,11.1873044967651,0.537852883338928,36.3255653381348,5.207106590271,20.2299995422363,0.0,11.7959566116333,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.609867811203003,1.06066012382507,0.0,0.0,0.0,2.09263730049133,0.230508372187614,0.0,0.239392504096031,6.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0809684842824936,1.63265311717987,0.0,0.515432417392731,0.0,34.0400009155273,2.0,-0.111551217734814,5.33333349227905,0.610322952270508,309.586181640625,0.0,0.0,0.0728234425187111,307.542694091797,0.0,0.0,3.0,328.031677246094,0.0,0.0,0.0,96.158592224121,28.0,3.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.353553384542465,0.0,0.0,0
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,6.0,0.0,0.0,1.02456390857697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0,7.74374914169312,0.0,0.0,2.71997618675232,0.0,1.35998809337616,2.70710682868958,38.3800010681152,0.0,0.0,0.999000012874603,1.41421353816986,0.0,0.0,0.0,0.0,-294967296.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.00289858062751591,9.0,0.0,0.0,0.0,0.0,999.0009765625,0.0,-0.00120552268344909,12.0,0.0,0.0,0.0,4.03999996185303,0.0,-0.000243767673964612,,,32.0300483703613,0.0,0.0,0.0,22.0020027160645,0.0,1.0,0.0,9.55810642242432,0.0,0.0,0.0,0.0,3000000000.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,68.0,5.0,1.0,7.12933444976807,0.0,0.0,0.020833333954215,2.25160002708435,1.0,0.25,0.0,0.0487841814756393,0.0,3.55581760406494,0.70710676908493,3.53277564048767,18.592321395874,2.64462018013,1.94196712970734,16.8783264160156,1.67264795303345,24.2062301635742,10.8783149719238,88.5100021362305,0.986880838871002,25.8712196350098,0.333333343267441,6.43042802810669,0.590907156467438,0.0,,22.5624942779541,134.0,6.2197732925415,0.237114802002907,0.71903783082962,4.62147760391235,0.0840884298086166,0.0,,0.413860201835632,0.770713925361633,3.19825744628906,0.183328747749329,12.0714282989502,,0.854152739048004,2.52186107635498,2.0,0.5,0.0,0.00673824455589056,4.67999982833862,,0.0,1.48944389820099,218.070007324219,1.0,-0.0202541593462229,2.75,0.484951496124268,569.2880859375,0.0698895081877708,0.5,-0.0452435165643692,654.679321289062,0.650820195674896,0.0,21.0,891.355834960938,-0.0438991710543633,5.11154460906982,0.0555555559694767,853.014221191406,286.0,,1.39756846427917,0.0,0.17526113986969,567.191162109375,3.07431793212891,0.517399609088898,,3.72613835334778,4.0,5.50993871688843,0
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,34.0,1.0,0.0,4.92996120452881,5.0,5.0,0.0883883461356163,0.0,0.0,0.0,0.0,0.0395284704864025,0.0,3.13071346282959,0.0,0.0,9.13445663452148,2.22688794136047,0.0,8.719651222229,1.57213497161865,9.66446208953857,5.81999111175537,32.5900001525879,1.05989062786102,7.99655437469482,0.400000005960464,3.9318516254425,0.712844133377075,0.0,0.0,3.83036923408508,60.0,2.91228413581848,0.129056945443153,0.208113878965378,2.30209517478943,0.0353553406894207,0.0,0.0,0.111803397536278,0.238415777683258,1.59538793563843,0.0232657622545958,6.125,1.0,0.208113878965378,1.10517168045044,0.0,0.666666686534882,0.0,0.0058974833227694,3.11111116409302,0.0,0.0,0.348461717367172,305.019989013672,0.0,-0.0105061186477542,1.79999995231628,0.777084589004517,348.385192871094,0.0,6.08364343643188,-0.00612894864752889,365.611114501953,0.144337564706802,0.0,7.0,411.458740234375,-0.000845108355861157,3.04182171821594,0.102062076330185,284.576232910156,64.0,0.0,0.20412415266037,1.0,0.0721687823534012,92.2054672241211,0.492799282073975,0.0,0.0,0.594861328601837,0.0,0.492799282073975,0
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,30.0,0.0,0.0,6.52709770202637,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.11535501480103,2.07099652290344,0.0,9.35998821258545,2.55644202232361,0.0,8.16618537902832,1.55767750740051,7.16618537902832,6.94974756240845,26.0200004577637,0.924667656421661,6.16618537902832,0.5,4.41421365737915,0.528838753700256,0.0,0.0,5.16618537902832,96.0,2.76776695251465,0.285557121038437,0.0,1.70710682868958,0.139419376850128,0.0,0.0,0.0,0.0,1.03033006191254,0.0296331718564034,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0120891109108925,8.0,0.0,0.0,0.338388353586197,657.010009765625,2.0,-0.00252518872730434,8.0,0.757947742938995,381.587432861328,0.0,9.33325862884521,-0.000196016044355929,354.840148925781,0.176776692271233,1.0,6.0,312.679534912109,-6.19201682638959e-06,0.0,0.0,263.27392578125,120.0,0.0,0.0,0.0,0.0,210.947860717773,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,30.0,5.0,1.0,4.38675117492676,0.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0320750139653683,0.0,2.41068363189697,1.85053586959839,0.0,7.0,1.65470051765442,1.0,7.0,0.940455734729767,8.0,5.11288404464722,0.0,0.534377872943878,5.0,0.25,3.3938467502594,0.303561210632324,0.0,,1.0,45.0,2.74318218231201,0.0641500279307365,0.19245009124279,1.89384686946869,0.0,0.0,,0.16666667163372,0.16666667163372,1.30671286582947,0.00145821506157517,5.14285707473755,,0.128300055861473,0.901047587394714,5.0,0.333333343267441,0.0,-0.000488055811729282,2.34375,,0.0,0.20412415266037,183.0,1.0,-0.000225165713345632,1.5,0.517741560935974,310.962677001953,0.0,6.08364343643188,-1.5397899915115e-05,320.438293457031,0.0,,5.0,355.858245849609,-4.88075784232933e-07,3.04182171821594,0.102062076330185,213.793838500977,42.0,,0.288675129413605,0.0,0.102062076330185,36.9196434020996,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,50.0,6.0,0.0,6.15104198455811,0.0,0.0,0.0277777779847383,0.16666667163372,1.0,0.0,0.0,0.0248451996594667,0.0,3.21579432487488,0.854574024677277,1.19055080413818,12.9089260101318,2.17886900901794,1.21644043922424,11.9965543746948,1.12064027786255,16.0482978820801,8.26758480072021,52.8199996948242,0.749407768249512,12.3286466598511,0.5,5.18154048919678,0.407960265874863,0.0,,10.7159271240234,103.0,4.76735210418701,0.159824520349503,0.247869700193405,2.8497359752655,0.0483729317784309,0.0,,0.249071195721626,0.320910006761551,2.44046878814697,0.187865033745766,9.09090900421143,,0.273969262838364,1.57812106609344,4.0,1.0,1.0,-0.0881277248263359,4.13265323638916,,0.0,0.959275722503662,290.029998779297,1.0,0.00757989939302206,3.26530623435974,0.892374098300934,494.740112304688,0.0,3.53277564048767,-0.037441223859787,532.821838378906,0.308604001998901,0.0,11.0,650.298767089844,0.052487701177597,5.77497339248657,0.0833333358168602,518.221374511719,162.0,,0.901047587394714,1.0,0.142258897423744,362.819366455078,0.986532926559448,0.0,,1.6048811674118,2.0,1.69683313369751,0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,16.0,0.0,0.0,4.68613719940186,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51933932304382,0.0,0.0,28.1382598876953,2.13103771209717,0.0,9.85521221160889,1.04978132247925,17.5679664611816,4.28445720672607,0.0,0.0,17.4255065917969,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.595170080661774,0.81649661064148,0.0,1.0,0.0,0.524890661239624,0.0,0.0,0.152642473578453,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0496864542365074,2.25,0.0,0.0,0.0,29.0300006866455,2.0,-0.0685682073235512,4.0,0.356188267469406,242.588073730469,0.0,0.0,0.0419334247708321,218.266159057617,0.0,0.0,2.0,180.682388305664,0.0,1.0,0.0,68.0624389648438,18.0,3.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,42.0,5.0,1.0,6.30096483230591,0.0,2.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0226804614067078,0.0,3.67845058441162,1.71464776992798,0.0,10.3599882125854,2.26592874526978,0.25,10.3323707580566,1.42194879055023,11.3323707580566,7.23420429229736,12.0299997329712,0.865199267864227,9.33237075805664,0.428571432828903,4.93185186386108,0.566729784011841,0.0,,6.33237028121948,107.0,3.64626431465149,0.216090485453606,0.19500832259655,2.69067072868347,0.0985707640647888,0.0,,0.117851130664349,0.227559179067612,1.96861410140991,0.0671046748757362,8.10000038146973,,0.219784736633301,1.51341998577118,5.0,0.75,0.0,-0.0422465465962887,4.76033067703247,,0.0,0.637136876583099,439.010009765625,3.0,0.00629425328224897,3.11111116409302,0.594268262386322,493.571624755859,0.0,8.73702907562256,0.00306864851154387,513.463195800781,0.348461717367172,0.0,9.0,573.573486328125,-0.000493153347633779,4.19535875320435,0.102062076330185,459.897857666016,133.0,,0.20412415266037,0.0,0.0721687823534012,283.881530761719,0.433012694120407,0.0,,0.61237245798111,1.0,0.679412364959717,0
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,38.0,0.0,0.0,8.06510257720947,6.0,8.0,0.0,0.0,2.0,0.0,0.100000001490116,0.0,0.0,4.99156379699707,3.94930672645569,0.0,11.7744693756104,3.02658605575562,0.0,10.6641836166382,1.78445708751678,9.66418361663818,8.3639612197876,9.22999954223633,1.01031041145325,8.66418361663818,0.5,5.41421365737915,0.492799282073975,0.0,0.0,7.66418409347534,150.0,3.47487378120422,0.297430664300919,0.0,2.20710682868958,0.174230858683586,0.0,0.0,0.0,0.0,1.38388347625732,0.167645782232285,11.0,0.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0912995710968971,10.0,0.0,0.0,0.515165030956268,914.010009765625,4.0,-0.00174603227060288,10.0,0.127100676298141,447.205413818359,0.0,9.65811824798584,0.0073190163820982,419.517944335938,0.301776707172394,0.0,8.0,378.207672119141,0.00170296500436962,0.0,0.0,331.825592041016,220.0,0.0,0.0,0.0,0.0,285.322479248047,0.0,0.0,1.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,2.0,14.0,0.0,0.0,3.15432047843933,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.41978120803833,1.65096366405487,0.0,5.77446889877319,0.584890604019165,0.0,4.33209180831909,0.255833625793457,3.33209204673767,4.12132024765015,20.2299995422363,0.079056940972805,2.33209204673767,0.5,2.41421365737915,0.0,0.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.127094745635986,5.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0700253546237946,4.0,0.0,0.0,0.0,80.0100021362305,2.0,-0.0161777287721634,4.0,0.71830290555954,114.092819213867,0.0,2.38110160827637,0.0411044731736183,95.6312637329102,0.0,0.0,2.0,69.3951950073242,-0.0184487644582987,0.0,0.0,42.0392265319824,20.0,0.0,0.0,0.0,0.0,16.9166107177734,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,74.0,8.0,2.0,8.3441276550293,0.0,0.0,0.0518340393900871,0.0,1.0,0.0,0.0,0.0675251036882401,0.5,4.62404251098633,1.07576775550842,3.14734530448914,16.9089260101318,3.08552765846252,1.01626551151276,17.3286457061768,2.14216327667236,23.5455856323242,10.6733617782593,41.8199996948242,1.42868208885193,23.1587371826172,0.5,7.30886173248291,0.969816863536835,0.0,0.0,18.9928302764893,194.0,6.14849710464478,0.464180260896683,0.570337891578674,5.12524175643921,0.250395506620407,0.0,0.0,0.255252510309219,0.765579283237457,4.04780149459839,0.27905410528183,11.484375,1.0,0.857429087162018,3.36411070823669,7.0,1.0,0.0,-0.258491635322571,5.36507940292358,0.0,0.0,2.09264492988586,519.030029296875,0.0,0.199997544288635,2.76543211936951,0.699252307415009,846.215026855469,0.0410666055977345,8.73702907562256,-0.0879223123192787,968.264526367188,1.38631558418274,0.0,21.0,1294.69812011719,0.00060497474623844,11.1401453018188,0.151374712586403,1243.97448730469,362.0,,0.75809121131897,1.0,0.251375645399094,913.325561523438,1.81439781188965,0.136082768440247,1.0,2.83498930931091,1.0,3.97108125686646,0
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,44.0,1.0,0.0,8.56510257720947,8.0,8.0,0.0,0.0,2.0,0.0,0.100000001490116,0.0,0.0,5.26478433609009,3.70501327514648,0.0,12.7744693756104,3.57333540916443,0.666666686534882,11.3320922851562,2.13239216804504,11.6641836166382,9.23420429229736,17.0699996948242,1.33105230331421,9.33209228515625,0.5,5.77005577087402,0.816196084022522,0.0,0.0,8.33209228515625,169.0,4.30384254455566,0.488749444484711,0.102062076330185,2.38502788543701,0.283098042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.50969266891479,0.121041655540466,12.0,0.0,0.0510310381650925,0.94251388311386,0.0,1.0,0.0,-0.0234891343861818,9.09090900421143,1.0,0.0,0.578069627285004,957.010009765625,2.0,-0.0351925380527973,11.1111106872559,0.868217766284943,529.013122558594,0.0,11.2405834197998,-0.00172985868994147,509.270263671875,0.346256941556931,0.0,9.0,490.815856933594,-0.000106062878330704,2.12520051002502,0.0,418.455322265625,277.0,0.0,0.40824830532074,1.0,0.0,364.2529296875,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,30.0,6.0,0.0,4.5206446647644,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0363696478307247,0.0,2.4776303768158,0.0,0.0,14.7127532958984,1.73200392723083,0.0,8.95173740386963,0.985086858272552,11.9034748077393,5.11288404464722,0.0,0.560145676136017,8.90347480773926,0.25,3.3938467502594,0.31843826174736,0.0,,2.95173740386963,45.0,2.74318218231201,0.0727392956614494,0.218217894434929,1.89384686946869,0.0,0.0,,0.188982233405113,0.188982233405113,1.30671286582947,0.0253398139029741,5.14285707473755,,0.145478591322899,0.901047587394714,5.0,0.333333343267441,0.0,-0.00822960771620274,2.34375,,0.0,0.20412415266037,102.01000213623,0.0,-0.0041178073734045,1.5,0.436286270618439,338.915740966797,0.0,6.08364343643188,-0.000310150673612952,351.276214599609,0.0,0.0,5.0,386.591156005859,-1.23409672596608e-05,3.04182171821594,0.102062076330185,229.686569213867,42.0,,0.288675129413605,0.0,0.102062076330185,38.188850402832,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,1.0,16.0,0.0,0.0,3.10191416740417,1.0,0.0,0.0,0.0,1.0,0.0,0.333333343267441,0.0,0.0,1.41289937496185,1.41421353816986,0.0,5.77446889877319,0.842640161514282,1.41421353816986,4.33209180831909,0.241202265024185,4.66418409347534,4.28445720672607,20.2299995422363,0.0,2.33209204673767,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.0745356008410454,0.81649661064148,0.0,1.0,0.0,0.129099443554878,0.0,0.0,0.095205806195736,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0434895046055317,2.25,0.0,0.0,0.0,80.0100021362305,1.0,-0.0059764520265162,4.0,0.624107718467712,122.242790222168,0.0,0.0,0.00186305318493396,107.536979675293,0.0,0.0,2.0,93.059455871582,0.0,1.0,0.0,38.0336570739746,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,36.0,6.0,0.0,4.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.043919637799263,0.0,2.61192059516907,0.0,0.333333343267441,16.4872226715088,1.91285252571106,0.0,10.2838296890259,1.07860255241394,14.5676584243774,5.98312759399414,20.2299995422363,0.56707900762558,11.5676584243774,0.400000005960464,3.78769373893738,0.40332418680191,0.0,,4.28382921218872,58.0,3.3650438785553,0.087839275598526,0.304284185171127,2.30453038215637,0.0,0.0,,0.263517826795578,0.23998136818409,1.4267463684082,0.0807017013430595,6.125,,0.273268550634384,1.30473780632019,4.0,0.666666686534882,0.0,-0.0240483935922384,2.51999998092651,,0.0,0.333333343267441,113.019996643066,0.0,-0.00453288946300745,1.79999995231628,0.593627095222473,378.673126220703,0.0,3.30192732810974,-0.00238370569422841,402.122009277344,0.0,0.0,7.0,472.177490234375,-0.0339868478477001,5.65685415267944,0.0833333358168602,311.397521972656,62.0,,0.577350258827209,0.0,0.16666667163372,80.1121444702148,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,64.0,6.0,1.0,9.62786388397217,0.0,1.0,0.0240562614053488,0.0,2.0,0.0,0.142857149243355,0.0316699855029583,0.447213590145111,5.15918636322021,2.05947661399841,3.30192732810974,59.5814971923828,3.18375539779663,2.26758503913879,21.3131351470947,2.33770799636841,25.645227432251,10.5520420074463,35.5299987792969,1.4060081243515,35.8392944335938,0.428571432828903,6.72307538986206,0.896286487579346,0.0,,31.0723724365234,150.0,5.30504083633423,0.504793107509613,0.704970896244049,4.6332836151123,0.218189314007759,0.0,,0.27130451798439,0.901198387145996,3.23639321327209,0.473629713058472,12.0714282989502,,0.975243747234344,2.5088369846344,3.0,0.75,0.0,-0.19696044921875,5.77777767181396,,0.0,1.57611691951752,443.040008544922,1.0,-0.0542182065546513,2.99432897567749,0.75534051656723,799.453247070312,0.0378436781466007,2.24957680702209,-0.0359604172408581,881.54345703125,0.767508387565613,0.0,20.0,1134.87219238281,-0.0518374107778072,8.44337368011475,0.0680413842201233,1150.83911132812,299.0,,0.742575824260712,1.0,0.135508760809898,886.313903808594,2.00668382644653,0.164266422390938,,2.88538336753845,3.0,3.79931259155273,0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,62.0,6.0,0.0,5.72950744628906,0.0,0.0,0.0240562614053488,2.25160002708435,0.0,0.25,0.0,0.0502585358917713,0.0,3.02432322502136,0.0,1.65096366405487,17.592321395874,2.16038513183594,0.0,15.8783264160156,1.44714856147766,22.2062301635742,7.56047773361206,88.5100021362305,0.830850064754486,22.5391273498535,0.5,4.75321865081787,0.374910205602646,0.0,0.0,19.2301235198975,123.0,3.95757436752319,0.143817186355591,0.582990348339081,3.25214004516602,0.0323382578790188,0.0,,0.29038667678833,0.629416704177856,2.55553245544434,0.184647783637047,11.0769233703613,,0.51647961139679,1.23876953125,3.0,1.0,0.0,0.0116413980722427,4.48148155212402,,0.0,0.652908384799957,133.070007324219,0.0,-0.0213262028992176,2.72108840942383,0.814492881298065,470.634307861328,0.0629940778017044,1.65096366405487,-0.0469178855419159,521.519958496094,0.19245009124279,0.0,18.0,655.822326660156,-0.0614868551492691,5.85380077362061,0.0680413842201233,554.612243652344,240.0,,0.607487261295319,0.0,0.184195280075073,247.103988647461,1.53953051567078,0.19245009124279,,2.45907616615295,3.0,2.35705637931824,0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0,48.0,6.0,0.0,7.1337308883667,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0828964710235596,0.0,3.6501989364624,0.0,3.96540641784668,33.4982490539551,2.92770624160767,0.0,16.0213966369629,2.37327098846436,26.0427951812744,7.72361469268799,26.0200004577637,1.08358347415924,43.9105758666992,0.400000005960464,4.6258978843689,0.542503595352173,0.0,0.0,22.1764240264893,76.0,4.25015163421631,0.246641606092453,1.41554462909698,3.70183181762695,0.0672100484371185,0.0,0.0,0.530470132827759,1.46738290786743,2.08798956871033,0.107515439391136,8.10000038146973,0.0,1.54501390457153,1.34559619426727,2.0,0.666666686534882,0.0,-0.0102050108835101,2.93877553939819,0.0,0.0,0.636894524097443,106.040000915527,0.0,-0.0552142076194286,1.55017304420471,0.607579112052917,703.504028320312,0.220391139388084,1.0,-0.00278427987359464,785.960632324219,0.16666667163372,1.0,14.0,1028.55419921875,0.00187306851148605,4.29827976226807,0.0555555559694767,877.180786132812,109.0,,0.856304705142975,0.0,0.222222223877907,324.748901367188,2.34109139442444,0.383276641368866,,2.75576376914978,4.0,3.51055836677551,0
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,42.0,3.0,0.0,5.97716236114502,1.0,1.0,0.125,0.0,2.0,0.0,0.25,0.100343681871891,0.0,3.51816773414612,1.94416129589081,1.0,10.1344566345215,2.801194190979,2.14913988113403,9.83064746856689,2.05553817749023,13.1627397537231,6.85337114334106,22.0,1.38192498683929,10.0517435073853,0.5,4.21521425247192,0.415963649749756,2.0,0.0,6.99627590179443,58.0,3.81605911254883,0.159020692110062,0.953956961631775,2.78412985801697,0.0586770139634609,0.0,0.0,0.431186228990555,1.18461942672729,2.16452169418335,0.264785915613174,7.11111116409302,0.0,0.668369889259338,0.79993736743927,0.0,1.0,1.0,-0.10978601872921,2.72222232818604,1.0,0.0,0.340206921100616,289.019989013672,1.0,-0.0798972621560097,1.4693877696991,0.925846099853516,449.521942138672,0.123199820518494,2.38110160827637,0.099812276661396,493.300231933594,0.136082768440247,0.0,9.0,631.22216796875,-0.0425219461321831,2.94168281555176,0.185892507433891,403.286285400391,84.0,0.0,0.705118358135223,2.0,0.20412415266037,209.272094726562,1.49826681613922,0.232307806611061,0.0,2.17455840110779,0.0,1.60792303085327,0
+InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,84.0,6.0,0.0,12.7901029586792,0.0,2.0,0.0277777779847383,0.0,3.0,0.0,0.355689316987991,0.0354266166687012,0.412740916013718,8.95805168151855,3.89898109436035,0.333333343267441,39.0037956237793,7.00996732711792,1.19526600837708,38.0829467773438,4.91267251968384,44.0612449645996,13.5960121154785,105.870002746582,3.60228371620178,41.9852027893066,0.5,8.50414943695068,1.58016502857208,0.0,,38.1596183776855,274.0,7.53960704803467,0.989426374435425,1.96782827377319,5.32280158996582,0.637012660503387,0.0,,1.30242872238159,2.76574087142944,4.29217720031738,0.48147913813591,16.0555553436279,,2.23869299888611,2.67718195915222,4.0,1.0,0.0,-0.354701012372971,7.55555534362793,,0.111803397536278,1.81209897994995,919.070007324219,4.0,0.282626092433929,5.26748991012573,0.144147276878357,1098.20812988281,0.0589993596076965,4.34811925888062,-0.184891670942307,1206.18225097656,1.07488453388214,0.0,24.0,1557.90417480469,-0.0223478730767965,5.46568870544434,0.0833333358168602,1492.72094726562,661.0,,1.63090085983276,0.0,0.107038088142872,1276.9013671875,2.77902126312256,0.16666667163372,,4.1072244644165,2.0,4.10325860977173,0
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,42.0,0.0,0.0,5.654700756073,2.0,0.0,0.020833333954215,0.0,2.0,0.0,0.333333343267441,0.0520833320915699,0.0,3.06538414955139,0.0,1.65096366405487,10.4399518966675,2.36602544784546,3.14734530448914,10.1909141540527,1.54684817790985,14.077075958252,6.85337114334106,59.939998626709,0.699759542942047,11.5509023666382,0.400000005960464,4.19837713241577,0.399919837713242,0.0,0.0,4.4985556602478,67.0,3.87279200553894,0.125,0.734001040458679,2.86036610603333,0.020833333954215,2.0,0.0,0.395833343267441,0.551335453987122,1.81676292419434,0.134244427084923,7.11111116409302,0.0,0.556917726993561,1.33160018920898,0.0,0.666666686534882,0.0,-0.0848964154720306,2.72222232818604,0.0,0.0,0.504473328590393,369.040008544922,2.0,-0.00606157071888447,1.70414197444916,0.566078841686249,452.586364746094,0.0833333358168602,0.0,0.0382755063474178,490.183990478516,0.0680413842201233,0.0,10.0,615.891174316406,-0.0118374163284898,0.0,0.0680413842201233,470.142120361328,84.0,0.0,0.760079681873322,1.0,0.20412415266037,162.253005981445,1.47827804088593,0.16666667163372,0.0,1.55802857875824,0.0,2.07593297958374,0
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,36.0,0.0,0.0,6.16263151168823,3.0,3.0,0.0510310381650925,0.0,0.0,0.0,0.0,0.125738486647606,0.0,3.65749669075012,0.0,0.333333343267441,51.9780654907227,3.29037189483643,0.0,14.1512308120728,2.02608823776245,22.1638946533203,5.98312759399414,35.8800010681152,1.11613798141479,19.9094829559326,0.400000005960464,3.78769373893738,0.918734669685364,0.0,0.0,7.81886053085327,58.0,3.3650438785553,0.251476973295212,0.809365212917328,2.30453038215637,0.0,1.0,0.0,0.655335068702698,0.658991515636444,1.4267463684082,0.114943027496338,6.125,0.0,0.815781891345978,1.30473780632019,0.0,0.666666686534882,1.0,-0.0504700802266598,2.51999998092651,0.0,0.0,0.333333343267441,233.029998779297,1.0,-0.00440049171447754,1.79999995231628,0.602550327777863,484.582885742188,0.0,1.65096366405487,0.0117171900346875,512.491394042969,0.0,0.0,7.0,599.881958007812,-0.0325699672102928,4.24264049530029,0.0833333358168602,396.723083496094,62.0,0.0,0.577350258827209,1.0,0.16666667163372,105.12735748291,0.81649661064148,0.0,0.0,0.760079681873322,0.0,1.13807117938995,0
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,34.0,0.0,0.0,7.1040678024292,7.0,8.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.52333450317383,2.12520051002502,0.0,10.7744693756104,2.84492707252502,0.0,9.33209228515625,1.76166725158691,8.33209228515625,7.65685415267944,20.2299995422363,1.06891012191772,7.33209180831909,0.444444447755814,4.91421365737915,0.630833625793457,0.0,0.0,6.33209180831909,122.0,3.12132024765015,0.357678383588791,0.0,1.95710682868958,0.190416812896729,0.0,0.0,0.0,0.0,1.20710682868958,0.0834003686904907,10.0,1.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0336307436227798,9.0,0.0,0.0,0.426776707172394,751.010009765625,2.0,-0.00744553282856941,9.14285755157471,0.850634634494781,416.454711914062,0.0,11.2405834197998,-0.000603174732532352,392.544250488281,0.239276692271233,0.0,7.0,352.529296875,-2.04328189283842e-05,0.0,0.0,303.955413818359,165.0,0.0,0.0,0.0,0.0,251.611511230469,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,36.0,1.0,0.0,6.6399188041687,0.0,1.0,0.0,0.0,4.0,0.0,1.63976919651031,0.0,0.0,3.18905282020569,1.80720400810242,1.0,10.1344566345215,2.77394127845764,3.61440801620483,8.83064746856689,1.33299338817596,10.8303689956665,7.43915748596191,20.3099994659424,0.676277458667755,8.99655437469482,0.400000005960464,4.03658103942871,0.257109791040421,0.0,0.0,6.719651222229,63.0,3.85084986686707,0.0,0.762503206729889,1.98126077651978,0.0,1.0,1.0,0.638203024864197,0.622258186340332,1.0157356262207,0.217788726091385,9.0,0.0,0.588755190372467,0.544331073760986,0.0,0.666666686534882,0.0,-0.0859978199005127,3.92000007629395,1.0,0.0,0.0,457.019989013672,3.0,-0.0219308920204639,4.5,0.738153874874115,389.071472167969,0.0833333358168602,0.0,-0.0502094328403473,388.790344238281,0.0,0.0,8.0,438.173309326172,0.0894733890891075,1.41421353816986,0.0,332.662445068359,96.0,0.0,0.977283895015717,1.0,0.0,223.703430175781,1.41222512722015,0.235702261328697,0.0,1.05219888687134,0.0,1.36082768440247,0
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,48.0,0.0,0.0,7.97431135177612,6.0,7.0,0.102062076330185,0.0,2.0,0.0,0.25,0.0456435456871986,0.0,5.12136459350586,3.93623065948486,0.0,11.3599882125854,3.51304459571838,0.666666686534882,11.498556137085,2.90345525741577,13.664740562439,8.10444831848145,3.24000000953674,2.18619155883789,13.3323707580566,0.5,5.380539894104,1.36481916904449,0.0,0.0,10.1661853790283,101.0,3.97466635704041,0.532060146331787,0.80592143535614,3.36525130271912,0.311673641204834,1.0,1.0,0.258198887109756,1.25776946544647,2.5609130859375,0.0899687558412552,9.09090900421143,0.0,1.19321978092194,1.58377695083618,0.0,1.0,0.0,-0.0506680272519588,4.79289960861206,0.0,0.0,0.686886727809906,914.010009765625,4.0,-0.00511300191283226,2.5,0.719676554203033,638.489807128906,0.0645497217774391,8.56995296478271,0.00875420309603214,685.042663574219,0.402368932962418,0.0,13.0,822.881591796875,0.001922179129906,4.02643537521362,0.102062076330185,754.815979003906,158.0,0.0,0.333333343267441,0.0,0.0589255653321743,499.360107421875,1.04044008255005,0.0833333358168602,0.0,1.62377345561981,0.0,1.54044008255005,0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,46.0,5.0,1.0,5.13186311721802,1.0,2.0,0.0867033451795578,0.0,0.0,0.0,0.0,0.0820131227374077,0.0,3.17370295524597,0.0,1.0,9.77446937561035,2.20618438720703,0.0,10.6641836166382,1.6015739440918,13.9962759017944,6.10444784164429,9.22999954223633,1.12212014198303,9.66418361663818,0.25,4.46632671356201,0.609799146652222,0.0,,4.33209180831909,70.0,3.73552012443542,0.268060028553009,0.383061289787292,3.21632647514343,0.133440062403679,0.0,,0.160987630486488,0.517322719097137,2.68676519393921,0.145050957798958,5.76000022888184,,0.391456961631775,1.77903914451599,4.0,0.333333343267441,0.0,-0.0684775412082672,2.31952667236328,,0.0,0.93685632944107,252.009994506836,1.0,-0.00928083527833223,0.996539771556854,0.657055377960205,446.05419921875,0.0240562614053488,6.86171770095825,0.00477154599502683,506.601531982422,0.560395419597626,0.0,9.0,660.2373046875,0.000461352872662246,6.6689920425415,0.25,429.914581298828,79.0,,0.333333343267441,0.0,0.294627815485001,172.57861328125,0.942809045314789,0.0833333358168602,,1.5,2.0,1.41421353816986,0
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,24.0,0.0,0.0,4.73071002960205,1.0,2.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.5,2.40403032302856,1.80720400810242,0.0,8.54893779754639,1.34004330635071,1.0,6.99627590179443,0.509449362754822,7.77074480056763,5.69867038726807,26.2999992370605,0.245790809392929,4.66418409347534,0.400000005960464,3.27005553245544,0.143728733062744,0.0,0.0,3.33209204673767,47.0,2.53607535362244,0.0,0.0589255653321743,1.13502776622772,0.0,0.0,0.0,0.0833333358168602,0.0416666679084301,0.61237245798111,0.270854920148849,7.0,0.0,0.0416666679084301,0.40824830532074,0.0,0.666666686534882,1.0,-0.165354937314987,4.16666650772095,1.0,0.0,0.0,214.020004272461,3.0,0.0505950078368187,6.0,0.873686909675598,192.582672119141,0.0,1.0,-0.0157460998743773,174.898086547852,0.0,0.0,4.0,160.859359741211,-0.00447178957983851,0.81649661064148,0.0,110.370445251465,52.0,0.0,0.40824830532074,1.0,0.0,76.2125625610352,0.288675129413605,0.0,1.0,0.20412415266037,0.0,0.20412415266037,0
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,26.0,0.0,0.0,6.94842290878296,2.0,4.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,5.03687238693237,2.87443280220032,0.0,20.2555065155029,3.64900183677673,0.0,16.4673233032227,2.74539113044739,12.6791410446167,6.24264049530029,50.5999984741211,1.91809749603271,11.6791410446167,0.428571432828903,3.91421365737915,1.07540082931519,0.0,0.0,7.33957052230835,74.0,2.41421365737915,0.561797738075256,0.0,1.45710682868958,0.280898869037628,0.0,0.0,0.0,0.0,0.853553414344788,0.0232434086501598,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0027900175191462,7.0,0.0,0.0,0.25,385.019989013672,4.0,-0.013208587653935,7.19999980926514,0.667613387107849,577.820068359375,0.0,2.40685200691223,0.00250104675069451,536.88134765625,0.125,0.0,5.0,464.163787841797,0.00156295159831643,0.0,0.0,367.315826416016,84.0,0.0,0.0,0.0,0.0,264.881225585938,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,48.0,6.0,0.0,7.00359439849854,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0801852867007256,0.0,3.57914757728577,0.0,3.53277564048767,33.9127311706543,2.9688777923584,0.0,16.1873035430908,1.77611458301544,26.3746089935303,7.72361469268799,20.2299995422363,1.35156226158142,31.2385787963867,0.400000005960464,4.60906076431274,0.493614852428436,0.0,,36.3255653381348,76.0,4.39026069641113,0.306730449199677,0.854016959667206,3.34344482421875,0.0211288556456566,0.0,,0.572210788726807,1.26715743541718,2.35571956634521,0.150273352861404,8.10000038146973,,1.17672204971313,1.30466866493225,2.0,0.666666686534882,0.0,-0.0175785459578037,2.93877553939819,,0.0,0.69780433177948,79.0400009155273,0.0,-0.0557856149971485,1.75,0.565333485603333,646.325500488281,0.0731925070285797,0.5,-0.0263081453740597,719.2841796875,0.111111111938953,0.0,13.0,932.21142578125,0.000335392367560416,5.11154460906982,0.0555555559694767,777.693481445312,110.0,,0.952529728412628,0.0,0.222222223877907,346.188537597656,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,36.0,0.0,0.0,7.68985414505005,3.0,6.0,0.0,0.0,3.0,0.0,0.5,0.0,0.0,4.57000350952148,5.90777826309204,0.0,10.3599882125854,2.84164071083069,0.0,9.49855613708496,1.61950373649597,9.49855613708496,7.81999111175537,3.24000000953674,1.28409349918365,9.49855613708496,0.5,4.84606504440308,0.670820415019989,0.0,0.0,9.0,81.0,3.23205089569092,0.335410207509995,0.335410207509995,2.09077024459839,0.0,0.0,1.0,0.15811388194561,0.572580993175507,1.65775752067566,0.0909432992339134,10.0,0.0,0.474341660737991,0.866025388240814,0.0,1.0,0.0,-0.0555074475705624,7.11111116409302,0.0,0.0,0.433012694120407,810.010009765625,6.0,0.00213920301757753,5.53086423873901,0.643732130527496,483.272918701172,0.0,6.37712240219116,0.00629388960078359,473.592437744141,0.0,0.0,9.0,486.603271484375,0.00145873776637018,0.0,0.0,458.154602050781,138.0,0.0,0.20412415266037,0.0,0.0,386.511627197266,0.433012694120407,0.0,0.0,0.739198923110962,0.0,0.61237245798111,0
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,76.0,0.0,0.0,8.51994514465332,1.0,1.0,0.119293831288815,0.25,3.0,1.14471423625946,0.646330416202545,0.182334899902344,0.0,4.51757192611694,0.877205312252045,3.53277564048767,16.9888896942139,3.79964756965637,4.32634162902832,17.4922218322754,2.91327428817749,26.9033813476562,10.4556655883789,96.9800033569336,2.00912094116211,30.0937538146973,0.333333343267441,6.53658103942871,1.24391913414001,0.0,0.0,23.7882423400879,137.0,6.23230600357056,0.630554378032684,1.49874663352966,5.87729787826538,0.275488793849945,2.0,3.0,0.666077673435211,2.02638673782349,4.4818434715271,0.551406621932983,10.5155553817749,0.0,2.4724862575531,3.12427425384521,0.0,0.5,1.0,-0.443573385477066,3.53875231742859,2.0,0.0,1.97046720981598,659.059997558594,1.0,0.351125091314316,1.45454549789429,0.604637205600739,858.004821777344,0.190582320094109,0.0,-0.271142333745956,1029.61267089844,1.05446004867554,0.0,25.0,1528.39282226562,0.0747760608792305,1.51967132091522,0.244373187422752,1443.24914550781,258.0,0.0,1.25269651412964,2.0,0.514167904853821,971.630737304688,3.70528268814087,0.599979102611542,0.0,5.93488693237305,0.0,8.62127017974854,0
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,20.0,0.0,0.0,5.707106590271,0.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,2.82842707633972,0.0,0.0,14.0727415084839,4.24264049530029,0.0,4.66474103927612,0.0,6.0,4.5,0.0,0.0,0.0,0.999000012874603,2.0,0.0,0.0,0.0,0.0,-589934592.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.82842707633972,0.0,0.0,0.116607010364532,9.375,0.0,0.0,0.0,0.0,999.0009765625,0.0,-0.0932856053113937,2.22222232818604,0.0,0.70710676908493,0.0,226.020004272461,0.0,0.0349821038544178,,,198.248840332031,0.0,0.0,0.0,177.553100585938,0.0,0.0,0.0,200.849411010742,0.0,0.0,0.0,0.0,5000000000.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,44.0,5.0,1.0,6.54107189178467,0.0,1.0,0.0320750139653683,0.0,2.0,0.0,0.5,0.0226804614067078,0.0,3.47489190101624,2.92173647880554,0.0,10.3599882125854,2.72338151931763,0.666666686534882,10.498556137085,1.34162664413452,12.1661853790283,7.39734125137329,3.24000000953674,0.948568224906921,9.33237075805664,0.5,4.7876935005188,0.542694091796875,0.0,,7.33237028121948,92.0,4.13358497619629,0.20221346616745,0.346901267766953,2.5294828414917,0.0905588567256927,0.0,,0.434078902006149,0.466692626476288,2.08950853347778,0.0972814038395882,8.10000038146973,,0.405688256025314,1.45456779003143,5.0,1.0,0.0,-0.0751176849007607,4.0,,0.0,0.595522046089172,439.010009765625,1.0,0.0271169319748878,3.11111116409302,0.776752173900604,513.306396484375,0.0,7.73231601715088,0.000362943188520148,541.115295410156,0.319035589694977,0.0,9.0,632.831604003906,-0.000910313159693033,3.96540641784668,0.102062076330185,483.605621337891,126.0,,0.61237245798111,0.0,0.0721687823534012,329.042205810547,0.642228543758392,0.0,,1.04188847541809,1.0,1.09341299533844,0
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,38.0,0.0,0.0,5.64029932022095,2.0,0.0,0.117851130664349,0.0,3.0,0.0,0.825481832027435,0.117851130664349,0.0,3.11413884162903,0.0,1.88988161087036,9.13445663452148,2.43877148628235,4.73470640182495,8.99655437469482,1.6204981803894,13.0482978820801,6.14626455307007,26.0300006866455,0.984835684299469,7.49827718734741,0.25,3.69837737083435,0.410494714975357,0.0,0.0,2.0,51.0,3.5311439037323,0.039283711463213,0.749707400798798,2.51971244812012,0.0,3.0,0.0,0.420600563287735,0.839221060276031,1.83019411563873,0.220897287130356,6.125,0.0,0.724764406681061,0.849515795707703,0.0,0.333333343267441,0.0,-0.134950071573257,2.08264470100403,0.0,0.0,0.096225045621395,385.019989013672,4.0,0.0118523733690381,1.25,0.513573229312897,357.204193115234,0.0680413842201233,0.0,0.00971398036926985,387.064788818359,0.0,0.0,7.0,499.899963378906,0.00293508288450539,0.0,0.288675129413605,278.097290039062,59.0,0.0,0.760079681873322,0.0,0.288675129413605,63.4937210083008,1.41023671627045,0.16666667163372,1.0,1.74368977546692,0.0,1.61931610107422,0
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,66.0,4.0,2.0,7.92744302749634,2.0,2.0,0.0496903993189335,0.0,0.0,0.0,0.0,0.0351364202797413,0.0,4.72793626785278,0.0,0.333333343267441,14.7199764251709,3.21092367172241,0.0,15.664740562439,2.20106244087219,18.6647415161133,9.63998222351074,25.7800006866455,1.38758409023285,15.3323707580566,0.444444447755814,6.94948959350586,0.902263045310974,0.0,2.0,10.3323707580566,212.0,5.58542203903198,0.423324823379517,0.438832193613052,4.43265295028687,0.234345406293869,0.0,0.0,0.235702261328697,0.47606697678566,3.42303419113159,0.160034164786339,10.5155553817749,0.0,0.419062048196793,2.70790815353394,8.0,0.800000011920929,4.0,-0.0904961451888084,5.77777767181396,0.0,0.0,1.28445708751678,547.02001953125,0.0,-0.00247432687319815,3.59183669090271,0.852159857749939,759.986145019531,0.0,13.9110145568848,0.0302389040589333,831.358703613281,0.870790839195251,0.0,15.0,1002.1025390625,-0.00404790136963129,8.9230842590332,0.20412415266037,849.434631347656,343.0,0.0,0.40824830532074,0.0,0.144337564706802,584.435852050781,0.866025388240814,0.0,0.0,1.18728744983673,2.0,1.33742988109589,0
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,128.0,14.0,8.0,12.0829038619995,0.0,0.0,0.118055552244186,0.0,0.0,0.0,0.0,0.20096743106842,0.0,7.63076829910278,0.0,10.8080863952637,22.0,5.8678765296936,0.0,26.0,4.60851097106934,38.0,14.5182971954346,0.0,3.50982856750488,41.0,0.454545468091965,10.8989791870117,2.68677544593811,0.0,0.0,34.0,424.0,9.89075660705566,1.63824319839478,1.53096485137939,9.21295356750488,1.10563778877258,0.0,0.0,0.622008442878723,2.2973108291626,8.31940746307373,0.0,14.3520708084106,0.0,3.02507972717285,7.57893037796021,14.0,0.833333313465118,0.0,0.0,5.81717443466187,0.0,0.0,5.48903322219849,1138.0,0.0,0.0,2.42346930503845,0.806443095207214,1842.15393066406,0.137891709804535,21.8347644805908,0.0,2262.54956054688,4.40065336227417,0.0,41.0,3371.4052734375,0.0,33.9523429870605,0.333333343267441,3563.28051757812,971.0,0.0,1.21099770069122,0.0,0.671063303947449,2865.00317382812,3.57441663742065,0.383276641368866,0.0,6.39748668670654,0.0,10.0420055389404,0
+InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.0,124.0,8.0,4.0,14.2777471542358,0.0,0.0,0.111171692609787,0.5,4.0,0.0,1.06624269485474,0.353413641452789,0.0,8.65539932250977,7.41192483901978,4.77054214477539,23.5489387512207,8.1561861038208,6.50168895721436,24.6641845703125,6.53258657455444,39.4386520385742,16.1209564208984,37.2999992370605,5.12650871276855,46.9925537109375,0.5,10.2873649597168,3.66865229606628,5.0,0.0,41.9925537109375,354.0,10.3335494995117,2.60294628143311,4.37739562988281,8.98092079162598,1.75200963020325,1.0,0.0,1.96143758296967,6.95962905883789,7.22001552581787,0.195466756820679,16.84375,1.0,9.18525123596191,5.74754571914673,3.0,1.0,1.0,-0.114227257668972,5.81717443466187,1.0,0.20412415266037,4.27081966400146,1654.02001953125,4.0,0.0304748676717281,2.60631012916565,0.901246845722198,1862.19128417969,0.643677830696106,9.12534141540527,-0.0204918440431356,2283.81396484375,3.32086515426636,0.0,45.0,3534.421875,0.0163888428360224,16.7050762176514,0.167184934020042,3904.99560546875,943.0,0.0,2.56078720092773,2.0,0.492719799280167,3210.61547851562,6.67987442016602,1.25924348831177,0.0,10.3507375717163,3.0,14.9735403060913,0
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,30.0,0.0,0.0,4.7756404876709,0.0,4.0,0.0559016987681389,0.0,1.0,0.0,0.0,0.0559016987681389,0.0,2.78677582740784,1.63299322128296,0.0,7.71997594833374,2.05327582359314,0.0,7.83092641830444,1.34060156345367,8.66474056243896,5.11288404464722,15.2700004577637,0.776637971401215,5.35998821258545,0.25,3.3938467502594,0.493524074554443,0.0,0.0,1.16618525981903,45.0,2.74318218231201,0.111803397536278,0.31622776389122,1.89384686946869,0.0,0.0,1.0,0.223606795072556,0.269917279481888,1.30671286582947,0.165817841887474,5.14285707473755,0.0,0.223606795072556,0.901047587394714,0.0,0.333333343267441,0.0,-0.0994803160429,2.34375,0.0,0.0,0.20412415266037,319.019989013672,4.0,-0.0603664331138134,1.5,0.517601191997528,310.783996582031,0.0,3.30192732810974,0.0962349399924278,320.300476074219,0.0,0.0,5.0,356.254455566406,-0.0192971155047417,0.0,0.102062076330185,213.61393737793,42.0,0.0,0.288675129413605,0.0,0.102062076330185,35.7094421386719,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,10.0,1.0,0.0,2.43877744674683,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.13272440433502,1.41421353816986,0.0,4.77446889877319,0.471249312162399,0.0,3.33209204673767,0.129099443554878,2.33209204673767,3.41421365737915,20.2299995422363,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,1.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0901474505662918,4.0,1.0,0.0,0.0,0.0,0.5,1.0,-0.0430506281554699,3.0,0.0,0.0,0.0,69.0100021362305,1.0,-0.00249569374136627,4.0,0.665459096431732,90.9452667236328,0.0,1.0,0.000472597486805171,71.9040832519531,0.0,0.0,1.0,43.9568214416504,0.0,0.0,0.0,17.3021774291992,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0,34.0,4.0,0.0,4.20382833480835,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0124225998297334,0.0,2.24408769607544,0.0,0.0,8.7199764251709,1.32678127288818,0.0,8.49855613708496,0.779442012310028,9.66474056243896,5.81999111175537,36.6800003051758,0.428894191980362,7.69235849380493,0.400000005960464,3.9318516254425,0.23654879629612,0.0,1.0,3.33237051963806,60.0,2.91228413581848,0.0468903034925461,0.103403113782406,2.30209517478943,0.0111111113801599,0.0,0.0,0.0645497217774391,0.097883053123951,1.59538793563843,0.1856579631567,6.125,0.0,0.0689354091882706,1.10517168045044,4.0,0.666666686534882,1.0,-0.0695958957076073,3.11111116409302,0.0,0.0,0.348461717367172,88.0199966430664,0.0,-0.0700141191482544,1.79999995231628,0.673729598522186,299.38720703125,0.0,5.08567523956299,0.0748677253723145,314.470458984375,0.144337564706802,0.0,7.0,352.526489257812,-0.0227507036179304,3.04182171821594,0.102062076330185,245.693374633789,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,82.160530090332,0.492799282073975,0.0,0.0,0.594861328601837,1.0,0.492799282073975,0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,34.0,5.0,1.0,4.37234973907471,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,2.43506097793579,0.0,0.0,8.77446937561035,1.5285347700119,0.0,8.33209228515625,0.935655236244202,9.33209228515625,5.81999111175537,17.0699996948242,0.531606316566467,7.66418409347534,0.400000005960464,3.9318516254425,0.301961034536362,1.0,,3.66418385505676,60.0,2.91228413581848,0.0632261782884598,0.150394827127457,2.30209517478943,0.0151203069835901,0.0,,0.096225045621395,0.14158596098423,1.59538793563843,0.137378633022308,6.125,,0.100263215601444,1.10517168045044,5.0,0.666666686534882,1.0,-0.0562431924045086,3.11111116409302,,0.0,0.348461717367172,140.009994506836,0.0,-0.0104927495121956,1.79999995231628,0.582726895809174,330.808288574219,0.0,7.73231601715088,-0.00188819470349699,348.501861572266,0.144337564706802,,7.0,390.894561767578,-6.42385784885846e-05,3.96540641784668,0.102062076330185,269.435028076172,64.0,,0.20412415266037,0.0,0.0721687823534012,87.0330123901367,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0,68.0,0.0,0.0,10.2831439971924,4.0,1.0,0.0215165745466948,0.25,3.0,0.0,0.598408460617065,0.0946034938097,0.0,5.80563545227051,1.31037068367004,4.94145393371582,59.5270042419434,4.720055103302,4.97323322296143,21.1477851867676,3.85517859458923,34.4887542724609,10.8783149719238,52.5699996948242,1.92071497440338,52.6884498596191,0.428571432828903,6.48526954650879,1.31177186965942,0.0,0.0,34.456485748291,142.0,5.87138605117798,0.671682357788086,2.21879625320435,5.03568744659424,0.289488881826401,4.0,1.0,0.86154294013977,2.41852307319641,3.69638276100159,0.38096958398819,12.0714282989502,1.0,3.20628142356873,2.23277378082275,0.0,0.75,1.0,-0.254723221063614,4.67999982833862,1.0,0.0,1.25990116596222,779.049987792969,3.0,0.146929457783699,2.34319519996643,0.786262989044189,965.32421875,0.310364365577698,0.0,-0.106204174458981,1099.42736816406,0.475017875432968,0.0,23.0,1504.51257324219,0.000318187871016562,1.76976454257965,0.0453609228134155,1525.52685546875,280.0,0.0,1.20311808586121,1.0,0.207632824778557,1074.53637695312,3.13647961616516,0.468478739261627,0.0,4.97374963760376,0.0,6.69922828674316,0
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,26.0,1.0,0.0,5.19270515441895,1.0,1.0,0.0,0.0,3.0,0.0,0.94494080543518,0.0,0.0,2.62062644958496,1.5,0.5,7.77446889877319,2.2999861240387,3.46410155296326,6.33209180831909,0.695705771446228,7.66418409347534,5.86180734634399,17.0699996948242,0.574914932250977,4.33209180831909,0.5,3.12589764595032,0.0,0.0,0.0,4.66418409347534,38.0,3.02339601516724,0.0,0.287457466125488,0.942809045314789,0.0,1.0,0.0,0.55258584022522,0.45412415266037,0.942809045314789,0.121032923460007,7.0,0.0,0.0833333358168602,0.0,0.0,1.0,0.0,-0.0235174670815468,3.06122446060181,1.0,0.0,0.0,282.010009765625,3.0,-0.035226259380579,6.0,0.713628590106964,255.653747558594,0.0,0.0,-0.00155618379358202,242.599151611328,0.0,0.0,4.0,249.25422668457,-0.000216550310142338,2.0,0.0,141.707565307617,48.0,0.0,0.81649661064148,1.0,0.0,106.046325683594,0.471404522657394,0.0,0.0,0.942809045314789,0.0,0.235702261328697,0
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,40.0,3.0,0.0,5.70382833480835,0.0,0.0,0.0248451996594667,0.0,2.0,0.0,0.5,0.0111111113801599,0.0,2.88851475715637,2.03253102302551,0.0,9.7199764251709,2.08236360549927,1.0,9.8309259414673,1.10747873783112,11.8585433959961,6.69023466110229,16.1299991607666,0.618286311626434,9.8309259414673,0.400000005960464,4.30453062057495,0.345894366502762,0.0,1.0,5.16618537902832,69.0,3.6421070098877,0.110402636229992,0.411236166954041,2.59263896942139,0.0444444455206394,0.0,1.0,0.281341820955276,0.323338985443115,1.80083346366882,0.153064250946045,7.11111116409302,0.0,0.264457643032074,1.25044357776642,4.0,0.666666686534882,2.0,-0.118061363697052,3.23966932296753,0.0,0.0,0.451184451580048,289.019989013672,0.0,0.080870471894741,2.0,0.827073156833649,420.442443847656,0.0577350258827209,3.96540641784668,-0.0583683587610722,444.663421630859,0.235702261328697,0.0,9.0,527.634094238281,0.015057104639709,2.14913988113403,0.102062076330185,409.737457275391,88.0,0.0,0.5,0.0,0.0589255653321743,202.169357299805,1.04044008255005,0.16666667163372,0.0,1.05473780632019,1.0,1.04044008255005,0
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,80.0,11.0,2.0,9.23829460144043,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0753123238682747,0.0,5.20846366882324,0.0,4.32963848114014,24.8472099304199,3.85970330238342,0.0,19.4500141143799,2.56380248069763,27.9000301361084,11.5436058044434,43.0900001525879,1.58654379844666,28.7303981781006,0.444444447755814,7.68154048919678,1.07518696784973,0.0,0.0,22.1659412384033,232.0,6.80466413497925,0.499836266040802,0.832473039627075,5.65725517272949,0.233091965317726,0.0,0.0,0.478848725557327,0.920912444591522,4.28728103637695,0.166648954153061,12.4567470550537,,1.03374695777893,3.27055549621582,8.0,0.800000011920929,0.0,-0.048370897769928,5.55765581130981,,0.0,1.88617920875549,489.029998779297,0.0,-0.0148881059139967,3.02972650527954,0.857838213443756,1021.55822753906,0.0557979978621006,8.5731258392334,-0.029113482683897,1163.11999511719,1.00756800174713,1.0,23.0,1537.06799316406,0.0261670034378767,14.7861557006836,0.16666667163372,1458.01171875,441.0,,1.0195769071579,1.0,0.262891709804535,1092.20971679688,2.43880081176758,0.271017521619797,,3.51687669754028,4.0,4.66897916793823,0
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,40.0,6.0,1.0,5.29499959945679,0.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0160375069826841,0.0,2.86480784416199,1.34123075008392,1.0,9.77446937561035,1.92221164703369,1.41421353816986,9.33209228515625,1.18031537532806,11.6641836166382,6.69023466110229,17.0699996948242,0.67286092042923,9.66418361663818,0.400000005960464,4.30453062057495,0.383514404296875,0.0,,5.66418409347534,69.0,3.6421070098877,0.110311031341553,0.331430196762085,2.59263896942139,0.0451695844531059,0.0,,0.185395404696465,0.286883473396301,1.80083346366882,0.123175352811813,7.11111116409302,,0.220953464508057,1.25044357776642,5.0,0.666666686534882,0.0,-0.0308603160083294,3.23966932296753,,0.0,0.451184451580048,217.009994506836,1.0,-0.0294300224632025,2.0,0.812420666217804,408.408355712891,0.0340206921100616,6.08364343643188,-0.00125173502601683,435.373321533203,0.235702261328697,0.0,9.0,515.23486328125,-4.48961945949122e-05,4.74510288238525,0.102062076330185,393.022552490234,88.0,,0.5,1.0,0.0589255653321743,181.392028808594,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,30.0,0.0,0.0,7.46738576889038,4.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,5.14626455307007,3.65134453773499,0.0,15.1277532577515,3.54422402381897,0.0,11.3395700454712,2.43915748596191,10.3395700454712,6.94974756240845,25.2999992370605,1.78458404541016,9.33957004547119,0.5,4.41421365737915,1.04538512229919,0.0,0.0,8.33957004547119,96.0,2.76776695251465,0.586105823516846,0.0,1.70710682868958,0.306186228990555,0.0,0.0,0.0,0.0,1.03033006191254,0.0265686046332121,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0147832706570625,8.0,0.0,0.0,0.338388353586197,604.010009765625,4.0,0.000150809966726229,8.0,0.56653767824173,510.113861083984,0.0,6.12046384811401,0.00109141739085317,476.981567382812,0.176776692271233,0.0,6.0,423.531402587891,0.000230974459555,0.0,0.0,355.480072021484,120.0,0.0,0.0,0.0,0.0,276.741485595703,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0,66.0,0.0,0.0,7.7232346534729,4.0,3.0,0.654591977596283,0.0,3.0,0.0,1.14471423625946,1.37731492519379,0.0,4.66384744644165,3.13824582099915,0.5,11.7744693756104,5.12625312805176,2.44948983192444,12.3320922851562,4.74795722961426,21.6641845703125,8.27602100372314,20.2299995422363,3.16151285171509,20.3283672332764,0.5,4.98299884796143,1.95201563835144,0.0,0.0,3.99627590179443,73.0,5.51150321960449,1.04383718967438,4.79972982406616,5.23045110702515,0.325674682855606,2.0,0.0,1.69027543067932,6.45046854019165,3.60421967506409,0.0751043036580086,7.63888883590698,1.0,6.92865657806396,2.29124045372009,0.0,1.0,0.0,-0.0243192762136459,1.83673465251923,0.0,0.246399641036987,1.21065533161163,790.010009765625,3.0,-0.0110853081569076,0.665972948074341,0.715585172176361,778.283996582031,1.34296154975891,1.65096366405487,-0.00206686905585229,963.324462890625,0.436886727809906,0.0,19.0,1571.09948730469,-8.06973621365614e-05,3.96540641784668,0.687165200710297,1103.90551757812,123.0,0.0,1.80311250686646,0.0,1.57670629024506,123.357772827148,5.36296319961548,1.51906180381775,0.0,7.61985778808594,0.0,8.86732292175293,0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,24.0,0.0,0.0,4.97716236114502,2.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.76174092292786,2.80396580696106,0.0,7.77446889877319,1.90204179286957,1.15470051765442,6.33209180831909,0.97632473707199,6.33209180831909,5.69867038726807,17.0699996948242,0.52338320016861,5.66418409347534,0.400000005960464,3.30806040763855,0.0680413842201233,1.0,0.0,3.33209204673767,45.0,2.30209517478943,0.0,0.262891709804535,1.47839784622192,0.0,1.0,0.0,0.235702261328697,0.234708055853844,0.696923434734344,0.130912274122238,7.0,0.0,0.0680413842201233,0.20412415266037,0.0,0.666666686534882,1.0,-0.045258566737175,4.16666650772095,1.0,0.0,0.0,282.010009765625,2.0,-0.0154181504622102,3.83999991416931,0.750824987888336,251.056671142578,0.0,1.65096366405487,-0.00464252661913633,236.508590698242,0.0,0.0,5.0,223.773666381836,-0.000132932371343486,2.38110160827637,0.0,158.150299072266,50.0,0.0,0.288675129413605,0.0,0.0,81.7848892211914,0.492799282073975,0.0,0.0,0.40824830532074,0.0,0.20412415266037,0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,30.0,0.0,0.0,6.65088891983032,4.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,3.99156379699707,3.65134453773499,0.0,9.77446937561035,2.31947922706604,0.0,8.66418361663818,1.28445708751678,7.66418409347534,6.94974756240845,9.22999954223633,0.594861328601837,6.66418409347534,0.5,4.41421365737915,0.348461717367172,0.0,0.0,5.66418409347534,96.0,2.76776695251465,0.195368602871895,0.0,1.70710682868958,0.102062076330185,0.0,0.0,0.0,0.0,1.03033006191254,0.167645782232285,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0912995636463165,8.0,0.0,0.0,0.338388353586197,604.010009765625,4.0,-0.00174596952274442,8.0,0.678884387016296,334.455200195312,0.0,6.12046384811401,0.00731924269348383,307.666778564453,0.176776692271233,0.0,6.0,268.514038085938,0.00170192983932793,0.0,0.0,225.821853637695,120.0,0.0,0.0,0.0,0.0,184.786926269531,0.0,0.0,1.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,50.0,5.0,1.0,6.16486310958862,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0252291187644005,0.25,3.16332960128784,1.01626551151276,2.38110160827637,12.9089260101318,2.04889035224915,1.04004192352295,12.1624612808228,1.3620947599411,15.7159271240234,8.26758480072021,53.310001373291,0.840273797512054,15.9928302764893,0.400000005960464,5.25321865081787,0.467504769563675,0.0,,13.6565818786621,89.0,4.36065673828125,0.141878455877304,0.397810816764832,3.34855341911316,0.0546620637178421,0.0,,0.186996042728424,0.473013758659363,2.62088251113892,0.252073884010315,9.09090900421143,,0.410413563251495,1.79927670955658,4.0,0.666666686534882,1.0,-0.132884666323662,4.13265323638916,,0.0,0.702221035957336,290.029998779297,0.0,0.0142612354829907,2.21453285217285,0.621698379516602,519.834899902344,0.0331477746367455,3.96540641784668,-0.0860000774264336,571.609252929688,0.34432190656662,,14.0,720.221313476562,0.130962729454041,5.55315780639648,0.0833333358168602,652.752014160156,150.0,,0.636082768440247,1.0,0.107038088142872,406.627838134766,1.48758697509766,0.20412415266037,,2.22699189186096,2.0,2.58764219284058,0
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,58.0,5.0,1.0,8.3251485824585,0.0,3.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.0402003787457943,0.0,4.70076417922974,3.99947214126587,0.5,14.1344566345215,3.14227938652039,1.54438960552216,13.8306474685669,2.11844277381897,16.9968338012695,9.6817979812622,23.4699993133545,1.41516482830048,16.885835647583,0.428571432828903,6.27438688278198,0.807111203670502,0.0,,14.9965543746948,140.0,4.98886060714722,0.368726044893265,0.68522834777832,3.8274667263031,0.149900645017624,0.0,,0.353005677461624,0.902071118354797,3.05313229560852,0.172242477536201,11.0769233703613,,0.88101726770401,2.17226195335388,4.0,0.75,0.0,-0.0761149302124977,5.671875,,0.0,1.09743714332581,744.02001953125,5.0,-0.0692334845662117,3.32409977912903,0.632675766944885,735.133911132812,0.0372678004205227,7.53310680389404,0.0893884524703026,802.529052734375,0.571653723716736,0.0,16.0,998.58935546875,-0.0270109307020903,6.63657808303833,0.0833333358168602,945.961547851562,254.0,,0.622008442878723,0.0,0.131445854902267,718.9970703125,1.34078931808472,0.0833333358168602,,2.08528590202332,2.0,2.52520251274109,0
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,20.0,0.0,0.0,4.90168046951294,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.20084023475647,0.0,0.0,28.1382598876953,3.62941145896912,0.0,9.85521221160889,0.0,34.9934730529785,4.5,0.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,12.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.65750288963318,0.0,0.0,0.121291056275368,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0756512582302094,1.0,0.0,0.728931486606598,0.0,29.0300006866455,2.0,0.0150057300925255,,0.704419255256653,270.68994140625,0.0,0.0,0.0,258.240936279297,0.0,0.0,0.0,263.726318359375,0.0,0.0,0.0,0.0,16.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,68.0,12.0,0.0,7.55161428451538,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0368574000895023,0.200000002980232,4.36390590667725,0.0,0.965489387512207,15.5489377975464,2.90901565551758,0.0,15.9962759017944,1.81562829017639,20.9925518035889,9.8031187057495,29.4599990844727,1.13879895210266,17.9925518035889,0.444444447755814,6.84333658218384,0.747662782669067,0.0,0.0,11.9962759017944,206.0,5.86563587188721,0.261257171630859,0.311242520809174,4.52684020996094,0.139742210507393,0.0,0.0,0.210618361830711,0.355018734931946,3.45906400680542,0.172237411141396,10.5155553817749,1.0,0.372311323881149,2.92398381233215,9.0,0.800000011920929,0.0,-0.0663317292928696,5.18559551239014,0.0,0.0,1.44286894798279,443.019989013672,0.0,-0.0176437012851238,3.27272725105286,0.736576318740845,716.460205078125,0.0,11.3306121826172,-0.00477019511163235,793.655700683594,0.949323654174805,0.0,16.0,992.119689941406,-0.0502482168376446,10.1704950332642,0.185395404696465,841.705444335938,329.0,,0.696923434734344,0.0,0.214427679777145,588.1796875,1.22130084037781,0.0,1.0,1.62162148952484,3.0,2.17115259170532,0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,30.0,1.0,0.0,4.44378232955933,5.0,5.0,0.0883883461356163,0.0,0.0,0.0,0.0,0.0360843911767006,0.0,2.91123104095459,0.0,0.0,7.77446889877319,2.09933519363403,0.0,7.33209180831909,1.4112309217453,8.66418361663818,5.11288404464722,17.0699996948242,0.946114242076874,5.66418409347534,0.25,3.3938467502594,0.632392168045044,0.0,0.0,1.33209192752838,45.0,2.74318218231201,0.0721687823534012,0.144337564706802,1.89384686946869,0.0,0.0,0.0,0.102062076330185,0.153093114495277,1.30671286582947,0.119860500097275,5.14285707473755,0.0,0.144337564706802,0.901047587394714,0.0,0.333333343267441,0.0,-0.0240863692015409,2.34375,1.0,0.0,0.20412415266037,247.009994506836,0.0,-0.0319590643048286,1.5,0.316327929496765,282.326141357422,0.0,6.08364343643188,-0.00359773938544095,292.196197509766,0.0,0.0,5.0,321.069000244141,-0.000287080794805661,3.04182171821594,0.102062076330185,188.0625,42.0,0.0,0.288675129413605,1.0,0.102062076330185,27.6939754486084,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,22.0,0.0,0.0,6.49949502944946,4.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.09583711624146,1.91925978660583,0.0,50.2580909729004,2.54264068603516,0.0,11.6526756286621,1.54791843891144,10.6526756286621,5.5355339050293,0.0,0.91776692867279,9.6526756286621,0.5,3.41421365737915,0.523959219455719,0.0,0.0,8.65267562866211,54.0,2.06066012382507,0.347182542085648,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0292395427823067,7.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.011964843608439,6.0,0.0,0.0,0.176776692271233,319.010009765625,2.0,-0.0024591232649982,6.0,0.860295474529266,341.545989990234,0.0,5.67623996734619,-0.000189749858691357,305.217071533203,0.0,0.0,4.0,250.211395263672,-5.97926509726676e-06,0.0,0.0,193.884399414062,56.0,0.0,0.0,0.0,0.0,137.563430786133,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,30.0,1.0,0.0,5.8998122215271,2.0,2.0,0.0,0.0,3.0,0.0,0.814325273036957,0.0,0.0,3.12062644958496,2.44948983192444,0.333333343267441,8.77446937561035,2.63453698158264,3.0,7.33209180831909,1.0737498998642,8.66418361663818,6.56891393661499,17.0699996948242,0.491938263177872,5.33209180831909,0.400000005960464,3.62589764595032,0.406526267528534,0.0,0.0,4.33209180831909,56.0,3.3650438785553,0.0,0.39073720574379,1.32136726379395,0.0,1.0,0.0,0.55258584022522,0.203263133764267,0.666666686534882,0.121041633188725,8.0,0.0,0.321114271879196,0.666666686534882,0.0,0.666666686534882,0.0,-0.0234892535954714,3.9375,1.0,0.0,0.0,385.010009765625,3.0,-0.0351933613419533,7.19999980926514,0.613591313362122,313.605926513672,0.0,1.0,-0.00173097860533744,300.544494628906,0.0,0.0,5.0,307.407562255859,-0.000100790450233035,2.82842707633972,0.0,199.481750488281,74.0,0.0,0.81649661064148,1.0,0.0,143.55419921875,0.577350258827209,0.0,0.0,0.333333343267441,0.0,0.666666686534882,0
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,42.0,1.0,0.0,7.89099597930908,2.0,5.0,0.0,0.0,3.0,0.0,0.516459047794342,0.0,0.0,4.42057418823242,4.78212213516235,0.0,12.1344566345215,2.8324511051178,0.908560276031494,10.8306474685669,1.89760756492615,12.1627397537231,8.69023418426514,20.3099994659424,1.09144377708435,10.4982776641846,0.428571432828903,5.20190715789795,0.446741998195648,0.0,0.0,8.49827766418457,111.0,4.00727272033691,0.269250333309174,0.530093252658844,2.5485475063324,0.157446950674057,0.0,1.0,0.302451461553574,0.532946407794952,1.51169800758362,0.212510138750076,11.0,0.0,0.229917213320732,0.6910440325737,0.0,0.75,0.0,-0.0764127895236015,6.69421482086182,1.0,0.0,0.5,731.02001953125,6.0,-0.0299161802977324,6.40000009536743,0.888202786445618,496.725036621094,0.0,4.61053943634033,-0.00386526179499924,492.121978759766,0.333333343267441,0.0,10.0,521.638488769531,-0.0464363880455494,1.83548891544342,0.0,461.131866455078,188.0,0.0,0.61237245798111,1.0,0.0,348.683898925781,0.841260969638824,0.0,0.0,0.798985481262207,0.0,0.380900830030441,0
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,64.0,5.0,1.0,9.83649921417236,7.0,7.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0356793627142906,0.0,6.17070245742798,2.23610019683838,0.333333343267441,15.3599882125854,4.25934839248657,0.213200718164444,15.1661853790283,2.79872441291809,17.3323707580566,10.9328746795654,26.0200004577637,1.79375827312469,15.3323707580566,0.5,7.3256983757019,1.21899211406708,0.0,0.0,11.1661853790283,273.0,5.68233966827393,0.687793076038361,0.33052721619606,4.10135412216187,0.401162683963776,0.0,,0.214076176285744,0.35010626912117,2.83113312721252,0.0165861845016479,13.0666666030884,,0.379105448722839,2.24182486534119,4.0,1.0,0.0,-0.00550848431885242,8.18685150146484,,0.0,1.26111900806427,1234.01000976562,1.0,-0.00387956574559212,6.22222232818604,0.810990929603577,820.332092285156,0.0,16.5537014007568,-0.00030823505949229,855.466979980469,0.711394667625427,1.0,15.0,967.180419921875,0.00419229781255126,7.18781900405884,0.0833333358168602,848.259399414062,482.0,,0.492799282073975,0.0,0.142258897423744,624.612548828125,0.841260969638824,0.0,,0.95495480298996,2.0,1.23672640323639,0
+InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,0.0,348.0,2.0,2.0,31.0321674346924,22.0,12.0,0.81816577911377,4.5256321755005e-05,0.0,3.77976311938255e-06,0.0,1.69609868526459,3.01188180173995e-07,20.9841041564941,0.0,0.0,68.7634582519531,18.5049114227295,0.0,80.2123718261719,16.4340496063232,119.401817321777,37.1722679138184,148.539993286133,15.0164365768433,133.972991943359,0.999000012874603,26.5753211975098,13.2016305923462,2.0,0.0,134.684097290039,-1143986304.0,27.104434967041,10.6157455444336,8.25155353546143,23.8377017974854,8.48550796508789,10.0,4.0,3.08903384208679,15.6456003189087,23.7706642150879,1.19096875190735,36.8181800842285,2.0,24.395923614502,22.7460918426514,8.0,999.0009765625,2.0,-0.702683985233307,13.0046300888062,4.0,0.146754801273346,19.9669303894043,9574.1298828125,6.0,0.162173941731453,5.05245685577393,,5343.99609375,1.0433406829834,0.0,-0.262272655963898,7010.6708984375,17.3301162719727,0.0,126.0,11833.2841796875,0.40189066529274,0.0,1.30337178707123,13779.3671875,874999971840.0,0.0,6.0235915184021,4.0,2.94426918029785,12476.966796875,12.342435836792,1.69146847724915,2.0,25.5791397094727,4.0,44.2928009033203,0
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,64.0,5.0,1.0,8.36504364013672,0.0,0.0,0.020833333954215,0.0,3.0,0.0,0.504717230796814,0.0375436469912529,0.608220219612122,4.01619529724121,2.30937933921814,3.30192732810974,17.0978755950928,2.56699275970459,3.62565040588379,16.3246440887451,1.86286067962646,20.3246440887451,10.5520420074463,44.7599983215332,1.14493238925934,24.7632961273193,0.428571432828903,6.76108026504517,0.695734143257141,1.0,,22.2056732177734,152.0,5.14471626281738,0.337125092744827,0.607180893421173,4.64184045791626,0.131185322999954,0.0,,0.260110020637512,0.750502824783325,3.54753756523132,0.600448369979858,12.0714282989502,,0.738019943237305,2.67442488670349,2.0,0.75,1.0,-0.300472497940063,5.77777767181396,,0.0,1.66725814342499,494.040008544922,0.0,-0.0339058563113213,2.75,0.731280922889709,663.767517089844,0.0335307456552982,1.14471423625946,0.000696917471941561,747.106079101562,0.799125611782074,0.0,21.0,989.620971679688,0.00797788333147764,7.30836629867554,0.0555555559694767,1014.30743408203,295.0,,0.666666686534882,0.0,0.157134845852852,723.641357421875,1.99437594413757,0.16666667163372,,3.10999798774719,4.0,3.90679907798767,0
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,2.0,38.0,0.0,0.0,7.3969612121582,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.48044109344482,2.17015647888184,0.0,11.7744693756104,2.67588090896606,0.0,10.3320922851562,1.60938704013824,9.33209228515625,8.3639612197876,20.2299995422363,0.961231768131256,8.33209228515625,0.5,5.41421365737915,0.554693520069122,0.0,0.0,7.33209180831909,150.0,3.47487378120422,0.303839206695557,0.0,2.20710682868958,0.144764229655266,0.0,0.0,0.0,0.0,1.38388347625732,0.125168293714523,11.0,1.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0677591934800148,10.0,0.0,0.0,0.515165030956268,674.010009765625,2.0,-0.0168351531028748,10.0,0.817682385444641,444.345703125,0.0,13.1851243972778,0.0368786603212357,421.234558105469,0.301776707172394,0.0,8.0,383.368225097656,-0.0120646534487605,0.0,0.0,338.621185302734,220.0,0.0,0.0,0.0,0.0,289.339080810547,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,72.0,4.0,2.0,9.35660743713379,0.0,2.0,0.0277777779847383,0.200000002980232,2.0,0.0,0.111111111938953,0.0277777779847383,1.26491105556488,5.13541078567505,2.58189058303833,3.96540641784668,19.0978755950928,2.98652410507202,1.83659911155701,17.9925518035889,1.91775572299957,23.5414905548096,11.9662551879883,52.5999984741211,1.25680637359619,25.3209190368652,0.444444447755814,7.70190715789795,0.739975929260254,0.0,0.0,26.6492881774902,210.0,6.14408445358276,0.347360581159592,0.505391359329224,4.8246955871582,0.168736919760704,0.0,0.0,0.227670907974243,0.676681220531464,3.94007611274719,0.545748293399811,14.0625,,0.716039001941681,2.69946551322937,4.0,0.800000011920929,2.0,-0.363224506378174,7.34999990463257,,0.0,1.52689099311829,660.039978027344,4.0,0.191436752676964,4.07679986953735,0.728590309619904,771.171447753906,0.0448895953595638,4.75757694244385,-0.029384208843112,855.117126464844,0.939217805862427,0.0,22.0,1091.85131835938,-0.327122509479523,9.16719913482666,0.0833333358168602,1121.61254882812,446.0,,0.743570029735565,2.0,0.096225045621395,968.364685058594,1.94548285007477,0.248005643486977,,3.19577264785767,2.0,4.3730788230896,0
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,36.0,5.0,1.0,4.68736553192139,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0382767915725708,0.0,2.51633238792419,1.3731781244278,1.0,9.50204372406006,1.74918389320374,1.41421353816986,8.58178520202637,1.07660508155823,11.1635704040527,5.98312759399414,0.0,0.550986289978027,9.7453556060791,0.25,3.80453038215637,0.309517592191696,0.0,,2.58178520202637,54.0,3.23902487754822,0.0765535831451416,0.33876970410347,2.54033637046814,0.0104990135878325,0.0,,0.198892042040825,0.261886119842529,1.50166130065918,0.0626605227589607,6.125,,0.225846454501152,1.02437734603882,4.0,0.333333343267441,0.0,-0.022828945890069,2.51999998092651,,0.0,0.333333343267441,169.009994506836,1.0,-0.00256338645704091,1.48760330677032,0.53151798248291,324.683258056641,0.0314970389008522,3.96540641784668,-0.00605414807796478,344.905120849609,0.0833333358168602,0.0,8.0,409.696411132812,0.000116220857307781,4.29827976226807,0.0833333358168602,290.377105712891,60.0,,0.471404522657394,0.0,0.16666667163372,63.8341026306152,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,42.0,6.0,0.0,6.07718801498413,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,3.1606023311615,0.0,1.65096366405487,24.7854957580566,2.48794651031494,0.0,13.0696601867676,1.68268656730652,20.1393203735352,6.85337114334106,26.0200004577637,0.818912923336029,25.8520736694336,0.400000005960464,4.19837713241577,0.497850179672241,0.0,,10.5119323730469,67.0,3.87279200553894,0.164163962006569,0.840126872062683,2.86036610603333,0.0309294778853655,0.0,,0.423551887273788,0.679434299468994,1.81676292419434,0.0720637887716293,7.11111116409302,,0.749298393726349,1.33160018920898,3.0,0.666666686534882,0.0,-0.0133148869499564,2.72222232818604,,0.0,0.504473328590393,124.029998779297,0.0,-0.0218607503920794,1.70414197444916,0.604008972644806,547.055541992188,0.107142858207226,1.65096366405487,-0.00464119203388691,596.059692382812,0.0680413842201233,1.0,10.0,743.233764648438,-0.00897085294127464,5.85380077362061,0.0680413842201233,561.13818359375,84.0,,0.760079681873322,0.0,0.20412415266037,192.442184448242,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,62.0,6.0,1.0,7.53790283203125,0.0,0.0,0.0240562614053488,0.721124768257141,1.0,0.0,0.0,0.0500636547803879,0.0,3.84785985946655,0.908560276031494,2.94168281555176,23.3961486816406,2.8866868019104,1.59054148197174,16.5569458007812,1.86897015571594,24.3386821746826,10.0080718994141,51.2099990844727,1.05812656879425,26.6706695556641,0.5,6.01974439620972,0.658270359039307,0.0,0.0,24.1406307220459,123.0,5.70230436325073,0.362167745828629,0.822749376296997,4.09772968292236,0.0843719840049744,0.0,,0.450876355171204,0.799265623092651,2.92551803588867,0.214866414666176,11.0769233703613,,0.811596691608429,2.08057975769043,3.0,1.0,0.0,-0.0242531280964613,4.48148155212402,,0.0,1.45856332778931,205.050003051758,1.0,-0.050526425242424,2.72108840942383,0.53505277633667,647.56201171875,0.0870366916060448,1.65096366405487,-0.0147460093721747,730.425964355469,0.481853455305099,0.0,18.0,962.968566894531,0.00422368524596095,7.06555128097534,0.0680413842201233,885.261291503906,240.0,,1.20511829853058,1.0,0.146608799695969,567.970031738281,2.49942326545715,0.398974478244781,,3.04623436927795,3.0,3.673011302948,0
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,62.0,6.0,0.0,6.33682155609131,0.0,0.0,0.0240562614053488,1.44224953651428,0.0,0.25,0.0,0.0354054644703865,0.0,3.20421934127808,0.0,1.65096366405487,17.1778411865234,2.25733828544617,0.0,15.7124195098877,1.42153489589691,21.874418258667,10.0080718994141,94.3000030517578,0.803739130496979,22.0138359069824,0.5,6.01974439620972,0.478520214557648,0.0,0.0,18.6222114562988,123.0,5.70230436325073,0.194383755326271,0.517350554466248,4.09772968292236,0.0549559965729713,0.0,0.0,0.296954244375229,0.506253242492676,2.92551803588867,0.13884799182415,11.0769233703613,,0.488160014152527,2.08057975769043,3.0,1.0,0.0,0.0146657396107912,4.48148155212402,,0.0,1.45856332778931,168.070007324219,0.0,-0.0127670802175999,2.72108840942383,0.588945209980011,508.920440673828,0.0446974597871304,1.65096366405487,-0.0305482391268015,577.986755371094,0.481853455305099,1.0,18.0,763.188293457031,-0.0648821592330933,5.85380077362061,0.0680413842201233,696.2734375,240.0,,1.20511829853058,0.0,0.146608799695969,432.350494384766,2.49942326545715,0.398974478244781,,3.04623436927795,3.0,3.673011302948,0
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,24.0,0.0,0.0,2.7882137298584,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.23672783374786,0.0,0.0,11.2806015014648,0.7732914686203,0.0,7.07744741439819,0.179284289479256,13.5835800170898,5.207106590271,20.2299995422363,0.0,6.32124996185303,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.067763090133667,1.06066012382507,0.0,0.0,0.0,0.178520336747169,0.00853734742850065,0.0,0.392981857061386,6.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.152863025665283,1.63265311717987,0.0,0.0190900880843401,0.0,34.0400009155273,2.0,-0.149634882807732,5.33333349227905,0.579920053482056,63.1689567565918,0.0,0.0,0.106006979942322,59.6335906982422,0.0,0.0,3.0,65.4271621704102,0.0,0.0,0.0,25.3565063476562,28.0,0.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.353553384542465,0.0,0.0,0
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,34.0,1.0,0.0,5.3326244354248,1.0,1.0,0.0,0.200000002980232,1.0,0.0,0.16666667163372,0.0,0.81649661064148,2.63764429092407,1.59054148197174,0.333333343267441,11.3234071731567,1.683185338974,1.59054148197174,9.32836818695068,0.633461177349091,11.434928894043,7.27602100372314,46.5299987792969,0.261659920215607,9.10283660888672,0.5,4.16390228271484,0.152884989976883,1.0,0.0,5.66418409347534,74.0,3.48461723327637,0.0492352060973644,0.142576977610588,1.93373966217041,0.0,1.0,0.0,0.230686709284782,0.0809659138321877,0.821975290775299,0.364665746688843,9.0,1.0,0.0790459364652634,0.686886727809906,0.0,1.0,2.0,-0.197417542338371,4.83950614929199,1.0,0.0,0.235702261328697,252.029998779297,2.0,-0.0012507796054706,5.87755107879639,0.716377556324005,286.128723144531,0.0,0.333333343267441,0.0691153258085251,276.873443603516,0.0,0.0,7.0,284.188507080078,-0.0875999107956886,2.37841415405273,0.0,216.871154785156,104.0,0.0,0.696923434734344,1.0,0.0,158.081512451172,0.78147441148758,0.0,1.0,0.488641947507858,0.0,0.638071179389954,1
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,34.0,0.0,0.0,7.23420429229736,7.0,8.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.61535501480103,2.12520051002502,0.0,10.3599882125854,2.90999555587769,0.0,9.16618537902832,1.80767750740051,8.16618537902832,7.65685415267944,26.0200004577637,1.10144436359406,7.16618537902832,0.444444447755814,4.91421365737915,0.653838753700256,0.0,0.0,6.16618537902832,122.0,3.12132024765015,0.373945474624634,0.0,1.95710682868958,0.201919376850128,0.0,0.0,0.0,0.0,1.20710682868958,0.0296331718564034,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0120891109108925,9.0,0.0,0.0,0.426776707172394,810.010009765625,2.0,-0.00252518872730434,9.14285755157471,0.886486053466797,439.604064941406,0.0,11.2405834197998,-0.000196016044355929,412.755950927734,0.239276692271233,1.0,7.0,370.323547363281,-6.19201682638959e-06,0.0,0.0,320.386596679688,165.0,0.0,0.0,0.0,0.0,267.09033203125,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,64.0,5.0,1.0,5.87542104721069,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0385495722293854,0.0,2.96928858757019,0.0,9.1254653930664,21.284688949585,2.10143733024597,0.0,16.2410182952881,1.36161041259766,25.1499423980713,10.1712083816528,17.0699996948242,0.725348711013794,36.6537818908691,0.333333343267441,6.00210618972778,0.362674355506897,1.0,0.0,28.9590225219727,117.0,5.36768674850464,0.134462177753448,0.589825451374054,5.13947534561157,0.028681518509984,0.0,0.0,0.308396577835083,0.608447432518005,3.43868207931519,0.530645072460175,11.0769233703613,0.0,0.607708156108856,1.98532402515411,0.0,0.5,1.0,-0.0486977845430374,4.02216053009033,1.0,0.0,1.01792728900909,40.060001373291,0.0,-0.115525901317596,1.77514791488647,0.547974050045013,394.074005126953,0.0629915222525597,0.0,-0.193730890750885,460.730743408203,0.34362655878067,0.0,23.0,637.109375,-0.0543321892619133,2.62074136734009,0.0370370373129845,635.234375,220.0,,1.09833323955536,0.0,0.211374327540398,359.067779541016,3.48826050758362,0.601579308509827,0.0,5.19171476364136,6.0,7.23896408081055,0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,22.0,0.0,0.0,4.81402587890625,4.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.85105729103088,1.91925978660583,0.0,7.77446889877319,1.66244852542877,0.0,6.33209180831909,0.925528645515442,5.33209180831909,5.5355339050293,17.0699996948242,0.477670907974243,4.33209180831909,0.5,3.41421365737915,0.203263133764267,1.0,0.0,3.33209204673767,54.0,2.06066012382507,0.0589255653321743,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.132066652178764,7.0,0.0,0.0,0.353553384542465,0.0,1.0,1.0,-0.0442661456763744,6.0,1.0,0.0,0.176776692271233,282.010009765625,1.0,-0.0192883871495724,6.0,0.755917012691498,233.709915161133,0.0,5.67623996734619,-0.00233784900046885,211.933090209961,0.0,0.0,4.0,175.371627807617,-0.000136965682031587,0.0,0.0,131.304595947266,56.0,0.0,0.0,0.0,0.0,86.8716125488281,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,84.0,5.0,1.0,9.65008163452148,1.0,1.0,0.135100573301315,0.0,3.0,0.0,0.595275402069092,0.190714806318283,0.63245552778244,5.16204738616943,2.70229744911194,3.14734530448914,18.6833953857422,4.39117097854614,3.10280632972717,18.9928302764893,2.44751119613647,29.2060451507568,11.7591485977173,51.0499992370605,1.81172013282776,25.2652988433838,0.5,7.51596832275391,1.22671377658844,0.0,0.0,21.6570148468018,208.0,7.43650150299072,0.60541707277298,1.08976674079895,5.36593198776245,0.323538035154343,0.0,0.0,1.09919619560242,1.63325119018555,4.44936418533325,0.422109037637711,12.4567470550537,,1.84952402114868,3.6977527141571,3.0,1.0,0.0,-0.309886932373047,4.7039999961853,,0.144337564706802,2.29166650772095,784.039978027344,2.0,0.124199606478214,2.83111119270325,0.809373259544373,902.191467285156,0.0328614637255669,3.14734530448914,0.0409429334104061,1052.16345214844,1.52478992938995,0.0,22.0,1517.44091796875,-0.165384143590927,6.85405731201172,0.341746121644974,1305.22058105469,425.0,,1.96519804000854,1.0,0.58547580242157,1047.15185546875,2.73729491233826,0.136082768440247,,4.53355503082275,3.0,6.39498090744019,0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,20.0,1.0,0.0,4.10153388977051,1.0,1.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,1.98426699638367,1.41421353816986,0.0,7.13445711135864,1.18882751464844,1.41421353816986,5.719651222229,0.682377934455872,5.66446256637573,4.99156379699707,32.5900001525879,0.0707106813788414,4.8303689956665,0.5,2.80806040763855,0.0,0.0,0.0,1.33209192752838,29.0,1.92166829109192,0.0,0.228824555873871,1.39384686946869,0.0,0.0,0.0,0.15811388194561,0.0707106813788414,0.288675129413605,0.0238622296601534,6.0,1.0,0.0,0.0,0.0,1.0,0.0,0.00603731954470277,3.20000004768372,0.0,0.0,0.0,166.020004272461,2.0,-0.0113967172801495,3.0,0.743645429611206,184.655426025391,0.0,0.0,-0.00616778479889035,168.299468994141,0.0,0.0,4.0,157.388046264648,-0.000403932470362633,1.0,0.0,99.636474609375,31.0,0.0,0.288675129413605,1.0,0.0,19.2929401397705,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,44.0,6.0,0.0,6.1258978843689,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.142857149243355,0.0226804614067078,0.0,3.04611206054688,2.30940103530884,0.333333343267441,11.5489377975464,1.87965285778046,1.26491105556488,11.3283681869507,1.29513692855835,13.3283681869507,7.39734125137329,18.4599990844727,0.711809515953064,12.3283681869507,0.428571432828903,4.86370325088501,0.409094631671906,0.0,,6.66418409347534,100.0,3.70324802398682,0.179483890533447,0.293217599391937,3.12102699279785,0.0731386989355087,0.0,,0.136082768440247,0.281063169240952,2.04798078536987,0.300861477851868,8.10000038146973,,0.201364278793335,1.47140455245972,4.0,0.75,0.0,-0.169206961989403,4.0,,0.0,0.902368903160095,310.019989013672,0.0,0.0110401967540383,2.28571438789368,0.7247114777565,425.904693603516,0.0,3.30192732810974,-0.00510398484766483,455.539001464844,0.402368932962418,0.0,11.0,548.991271972656,-0.0427535735070705,5.65685415267944,0.0833333358168602,455.967620849609,125.0,,0.40824830532074,0.0,0.117851130664349,221.301391601562,0.98559856414795,0.0,,1.1148077249527,2.0,1.04044008255005,0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,6.0,0.0,0.0,1.98559856414795,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.813052535057068,1.0,0.0,3.77446913719177,0.235702261328697,0.0,2.33209204673767,0.0,1.33209192752838,2.70710682868958,17.0699996948242,0.0,0.0,0.5,1.41421353816986,0.0,1.0,0.0,0.0,6.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.133489936590195,3.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0432371459901333,2.0,1.0,0.0,0.0,30.0100002288818,1.0,-0.0235078223049641,0.0,0.451079905033112,39.1578178405762,0.0,0.0,0.0,26.5063018798828,0.0,0.0,0.0,11.4356460571289,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0,52.0,5.0,1.0,6.09385824203491,0.0,1.0,0.13773438334465,0.0,1.0,0.0,0.0,0.139882996678352,0.0,3.70517730712891,1.45452690124512,2.38110160827637,10.3599882125854,2.8691987991333,1.65096366405487,11.3323707580566,2.09040665626526,15.498556137085,6.97469139099121,12.8900003433228,1.4607275724411,12.498556137085,0.400000005960464,4.87700986862183,0.86568957567215,0.0,0.0,6.16618537902832,83.0,4.26302528381348,0.386499017477036,0.778156936168671,3.69157242774963,0.200674310326576,1.0,0.0,0.359626263380051,1.02590227127075,3.03493571281433,0.0510554276406765,6.69421482086182,,0.928847908973694,2.13674974441528,4.0,0.666666686534882,0.0,-0.0239434111863375,2.55999994277954,,0.0,1.11337172985077,394.010009765625,2.0,-0.00264249811880291,1.12000000476837,0.868041574954987,594.426696777344,0.082981824874878,4.74510288238525,0.000813149963505566,684.901794433594,0.676115989685059,0.0,12.0,929.423034667969,0.000238790380535647,7.38313722610474,0.315641134977341,675.801147460938,106.0,,0.538451671600342,0.0,0.38745841383934,304.895080566406,1.44017744064331,0.164266422390938,,2.30670714378357,2.0,2.47490763664246,0
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,14.0,0.0,0.0,3.3998122215271,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.60517168045044,0.81649661064148,0.0,6.13445711135864,0.78147441148758,0.0,4.8303689956665,0.321975260972977,3.49827718734741,4.12132024765015,35.25,0.117851130664349,2.55346608161926,0.5,2.41421365737915,0.0,0.0,0.0,1.16618525981903,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.215468630194664,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.112928450107574,4.0,0.0,0.0,0.0,149.020004272461,2.0,-0.0419638343155384,4.0,0.628557920455933,121.218475341797,0.0,1.0,0.0695609524846077,101.745040893555,0.0,1.0,2.0,74.084114074707,-0.0224029868841171,0.0,0.0,44.3887825012207,20.0,0.0,0.0,0.0,0.0,18.3813076019287,0.0,0.0,1.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,40.0,0.0,0.0,6.03434610366821,0.0,1.0,0.0,0.25,2.0,0.0,0.5,0.0,0.0,2.95896434783936,1.0,0.333333343267441,12.6289024353027,2.38121271133423,2.0,10.744101524353,0.88113397359848,13.5189418792725,8.14626407623291,76.75,0.504345059394836,12.5744714736938,0.400000005960464,4.57458591461182,0.239603415131569,0.0,,11.4906749725342,72.0,4.04189395904541,0.0,0.376960664987564,2.24134039878845,0.0,1.0,,0.528958976268768,0.366807729005814,1.5157356262207,0.157751485705376,10.0,,0.327708035707474,0.877664387226105,0.0,0.666666686534882,0.0,-0.112928420305252,4.76033067703247,,0.0,0.0,310.049987792969,3.0,0.091986671090126,4.48000001907349,0.553862750530243,370.547027587891,0.0158113874495029,0.0,-0.0836131647229195,377.6416015625,0.0,0.0,10.0,427.261840820312,0.0268922243267298,1.41421353816986,0.0,349.820404052734,127.0,,0.90824830532074,1.0,0.0,266.973541259766,1.30333185195923,0.16666667163372,,1.48899304866791,0.0,1.64746475219727,0
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,32.0,0.0,0.0,4.56294870376587,4.0,0.0,0.0680413842201233,0.0,2.0,0.0,0.25,0.0340206921100616,0.0,2.31893181800842,1.63299322128296,0.5,7.77446889877319,1.65669620037079,2.30940103530884,7.66418409347534,0.874724686145782,10.3283681869507,5.27602100372314,13.1400003433228,0.556683301925659,4.0,0.5,3.28769373893738,0.219416096806526,0.0,0.0,1.0,42.0,3.02339601516724,0.0,0.253933906555176,1.95700311660767,0.0,0.0,0.0,0.235702261328697,0.321975260972977,1.49162459373474,0.159664884209633,5.14285707473755,0.0,0.170103460550308,0.638071179389954,2.0,1.0,0.0,-0.0666401013731956,1.85185182094574,0.0,0.0,0.0,183.009994506836,2.0,-0.0237717218697071,1.1851851940155,,268.96923828125,0.0,1.0,0.00953202974051237,282.950836181641,0.0,0.0,4.0,346.942077636719,0.00104735454078764,2.82842707633972,0.235702261328697,141.178237915039,41.0,0.0,0.577350258827209,0.0,0.117851130664349,28.812068939209,0.741581618785858,0.0,0.0,1.04044008255005,2.0,0.589255630970001,0
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,68.0,6.0,4.0,6.87831497192383,2.0,2.0,0.151531308889389,0.0,0.0,0.0,0.0,0.220523506402969,0.0,4.44514083862305,0.0,4.24264049530029,12.0,3.43238544464111,0.0,14.0,2.74096465110779,20.0,7.96625518798828,0.0,2.18778157234192,18.0,0.400000005960464,5.94948959350586,1.46616160869598,0.0,0.0,12.0,114.0,5.29674673080444,0.846107721328735,0.878597140312195,4.84090137481689,0.515995383262634,0.0,0.0,0.349957466125488,1.45561730861664,4.45502328872681,0.00296517228707671,7.40816307067871,0.0,1.63631749153137,3.55218243598938,6.0,0.666666686534882,0.0,0.000119040858407971,2.75,0.0,0.0,2.35329961776733,444.0,0.0,-0.00150048302020878,1.07015454769135,0.77088463306427,835.916625976562,0.0718643665313721,10.6222019195557,-0.000113204187073279,1007.58856201172,1.66652488708496,0.0,18.0,1455.30517578125,9.5964605861809e-06,14.9869928359985,0.32772108912468,1230.16259765625,166.0,0.0,0.611111104488373,0.0,0.57248991727829,738.217590332031,1.75586152076721,0.16666667163372,0.0,3.35240936279297,2.0,4.49649143218994,0
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,24.0,0.0,0.0,4.78445720672607,0.0,1.0,0.0,0.0,3.0,0.0,1.5,0.0,0.0,2.26180171966553,1.5,0.0,6.35998821258545,2.76478433609009,0.0,5.16618537902832,0.61237245798111,7.16618537902832,5.207106590271,26.0200004577637,0.0,3.4985556602478,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.61237245798111,1.06066012382507,0.0,0.0,0.0,1.56066012382507,0.20412415266037,0.0,0.0295112244784832,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0123355714604259,1.63265311717987,0.0,0.353553384542465,0.0,294.010009765625,4.0,-0.0018344153650105,5.33333349227905,0.775357007980347,248.885238647461,0.0,0.0,-0.000585625995881855,239.039886474609,0.0,1.0,3.0,274.588073730469,0.0,0.0,0.0,91.9649047851562,28.0,0.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.353553384542465,0.0,0.0,0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,42.0,4.0,2.0,5.67926454544067,0.0,0.0,0.0240562614053488,0.0,2.0,0.0,0.25,0.0588708110153675,0.0,2.96164059638977,2.33481526374817,1.65096366405487,9.77446937561035,2.28994083404541,2.94168281555176,9.33209228515625,1.35229527950287,12.6641836166382,6.85337114334106,20.2299995422363,0.80538660287857,10.9962759017944,0.400000005960464,4.19837713241577,0.427143216133118,0.0,,4.33209180831909,67.0,3.87279200553894,0.159408286213875,0.538695514202118,2.86036610603333,0.0107582872733474,0.0,,0.375553965568542,0.553166747093201,1.81676292419434,0.0558958910405636,7.11111116409302,,0.554040491580963,1.33160018920898,3.0,0.666666686534882,0.0,-0.0208174660801888,2.72222232818604,,0.0,0.504473328590393,289.010009765625,2.0,-0.00371043826453388,1.70414197444916,0.694308638572693,439.542633056641,0.0372678004205227,1.65096366405487,-0.00659563671797514,475.014129638672,0.0680413842201233,0.0,10.0,596.638549804688,0.00912486296147108,5.85380077362061,0.0680413842201233,455.307525634766,84.0,,0.760079681873322,0.0,0.20412415266037,163.102615356445,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,16.0,0.0,0.0,4.55224370956421,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.44203591346741,0.5,0.0,20.4255065917969,1.98872208595276,1.0,7.90347480773926,0.98780071735382,9.85521221160889,4.28445720672607,0.0,0.0,11.6644906997681,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.524890661239624,0.81649661064148,0.0,1.0,0.0,0.462910056114197,0.0,0.0,0.0941488593816757,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0215894691646099,2.25,0.0,0.0,0.0,80.0199966430664,2.0,-0.0465281717479229,4.0,0.78610610961914,218.053359985352,0.0,0.0,0.0210432112216949,194.4990234375,0.0,0.0,2.0,164.844085693359,0.0,1.0,0.0,63.4055480957031,18.0,2.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,30.0,2.0,1.0,4.25661468505859,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0248451996594667,0.0,2.26041460037231,1.63299322128296,0.0,7.35998821258545,1.52456390857697,1.0,7.33237028121948,0.846987187862396,8.33237075805664,5.11288404464722,12.8900003433228,0.426449745893478,5.16618537902832,0.25,3.3938467502594,0.235137492418289,0.0,1.0,1.16618525981903,45.0,2.74318218231201,0.0496903993189335,0.19245009124279,1.89384686946869,0.0,0.0,0.0,0.16666667163372,0.141621857881546,1.30671286582947,0.0800170823931694,5.14285707473755,0.0,0.099380798637867,0.901047587394714,4.0,0.333333343267441,2.0,-0.0457325652241707,2.34375,0.0,0.0,0.20412415266037,154.009994506836,1.0,-0.000653120339848101,1.5,0.624399363994598,286.418701171875,0.0,3.30192732810974,0.0139208091422915,295.133697509766,0.0,0.0,5.0,327.788696289062,-0.00754366395995021,2.82842707633972,0.102062076330185,195.838943481445,42.0,0.0,0.288675129413605,0.0,0.102062076330185,33.2477645874023,0.40824830532074,0.0,0.0,0.433012694120407,1.0,0.40824830532074,0
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,2.0,18.0,0.0,0.0,3.30864071846008,0.0,2.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,1.58956229686737,0.0,0.0,7.54893827438354,0.669781148433685,0.0,5.66418409347534,0.283113896846771,4.66418409347534,4.8284273147583,40.4599990844727,0.111803397536278,3.66418385505676,0.400000005960464,2.91421365737915,0.025000000372529,0.0,0.0,2.66418385505676,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.222211331129074,6.0,2.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.129923298954964,5.0,0.0,0.0,0.0,91.0199966430664,2.0,-0.0055545661598444,5.33333349227905,0.595067739486694,136.854614257812,0.0,3.96540641784668,0.0879452005028725,121.180557250977,0.0,0.0,3.0,94.4327774047852,-0.105551101267338,0.0,0.0,65.6001739501953,35.0,0.0,0.0,0.0,0.0,37.582691192627,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,20.0,1.0,0.0,4.32246208190918,2.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.26478433609009,2.14913988113403,0.0,6.77446889877319,1.45201516151428,1.15470051765442,5.33209180831909,0.602062046527863,5.66418409347534,4.99156379699707,17.0699996948242,0.352062076330185,3.33209204673767,0.5,2.77005553245544,0.0,0.0,0.0,2.33209204673767,31.0,2.18252205848694,0.0,0.102062076330185,0.866025388240814,0.0,0.0,0.0,0.144337564706802,0.102062076330185,0.577350258827209,0.121041670441628,6.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0234890133142471,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0351916886866093,5.33333349227905,0.780708372592926,184.660980224609,0.0,1.0,-0.00172868056688458,166.039077758789,0.0,0.0,3.0,149.952331542969,-0.000111453984573018,1.41421353816986,0.0,86.3340072631836,32.0,0.0,0.40824830532074,1.0,0.0,45.535831451416,0.288675129413605,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,50.0,5.0,1.0,6.74221324920654,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.0284601077437401,0.0,3.46377849578857,2.58640933036804,0.333333343267441,12.1344566345215,2.60381054878235,1.26491105556488,11.8306474685669,1.5455687046051,14.6644620895386,8.26758480072021,20.3099994659424,0.85103166103363,13.9965543746948,0.428571432828903,5.23638200759888,0.496643424034119,1.0,,8.8303689956665,113.0,4.43307065963745,0.269301474094391,0.64373117685318,3.41157078742981,0.0979213863611221,0.0,,0.394367456436157,0.52207362651825,2.26314687728882,0.218906715512276,9.09090900421143,,0.432879477739334,1.55943465232849,4.0,0.75,1.0,-0.111241914331913,4.13265323638916,,0.0,1.06115663051605,374.019989013672,0.0,0.00141615828033537,2.5,0.831185400485992,559.388549804688,0.0745356008410454,4.88359355926514,0.00654703052714467,608.65576171875,0.582466721534729,0.0,13.0,757.048583984375,-0.00695978244766593,6.59753942489624,0.0833333358168602,642.791320800781,162.0,,0.70412415266037,0.0,0.107038088142872,355.121734619141,1.53323936462402,0.16666667163372,,1.58155786991119,2.0,1.48758697509766,0
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,48.0,0.0,0.0,4.29235076904297,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.96944260597229,0.0,0.0,19.7867336273193,1.48576152324677,0.0,12.8228025436401,0.620096862316132,28.1671600341797,8.57735061645508,20.2299995422363,0.185576871037483,22.1332111358643,0.5,4.154700756073,0.0,0.0,0.0,22.5183963775635,57.0,5.45373868942261,0.0,0.380759596824646,2.5980761051178,0.0,1.0,0.0,0.365980476140976,0.252803862094879,1.2990380525589,0.700770199298859,10.0,1.0,0.106921404600143,0.0,0.0,1.0,0.0,-0.209085613489151,2.55999994277954,0.0,0.0311739835888147,0.0,31.0699996948242,2.0,-0.163278713822365,3.11111116409302,0.986025989055634,131.132263183594,0.055328331887722,0.0,-0.229183882474899,142.889984130859,0.0,0.0,12.0,194.334045410156,0.251163125038147,0.0,0.0,141.656341552734,111.0,0.0,2.87638831138611,0.0,0.0,74.4488525390625,3.46410155296326,0.866025388240814,0.0,4.76313972473145,0.0,4.76313972473145,0
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,56.0,4.0,2.0,12.3199453353882,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,6.94027423858643,0.0,3.96540641784668,185.032363891602,8.35054874420166,0.0,34.6107025146484,3.43921208381653,125.126884460449,9.13782787322998,0.0,2.57613372802734,61.2214050292969,0.400000005960464,5.6258978843689,2.38648676872253,0.0,,81.8321075439453,98.0,5.10020017623901,0.534344255924225,3.34250426292419,3.58746767044067,0.261235564947128,2.0,,2.39358901977539,3.76210188865662,2.84367418289185,0.128229409456253,10.0833330154419,,7.3593692779541,2.1034984588623,4.0,0.666666686534882,0.0,-0.0819448977708817,4.296875,,0.0,0.797948956489563,192.039993286133,2.0,0.0216234512627125,2.49307489395142,0.58510434627533,1287.28576660156,0.670634925365448,3.96540641784668,0.0366938784718513,1416.76000976562,0.412677943706512,0.0,16.0,1787.41027832031,-0.0857381597161293,6.87156677246094,0.0833333358168602,1707.15209960938,188.0,,0.938832223415375,0.0,0.096225045621395,1282.66845703125,1.94267082214355,0.32772108912468,,2.74542021751404,2.0,3.73111653327942,0
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,54.0,7.0,1.0,6.91035461425781,1.0,1.0,0.0320750139653683,0.25,1.0,0.0,0.0,0.0160375069826841,0.0,3.776038646698,1.24381601810455,1.65096366405487,13.5489377975464,2.66799354553223,1.31037068367004,12.6641836166382,1.50526690483093,16.3283672332764,8.97469139099121,34.1399993896484,0.952211737632751,14.3283681869507,0.428571432828903,5.69837713241577,0.557985067367554,0.0,,13.1028366088867,129.0,5.00492286682129,0.211041703820229,0.380757808685303,3.29775738716125,0.103326462209225,0.0,,0.299839675426483,0.426263362169266,2.63922262191772,0.256491959095001,10.0833330154419,,0.408340811729431,1.70239102840424,5.0,0.75,0.0,-0.0358455255627632,4.88888883590698,,0.0,0.770759522914886,352.019989013672,1.0,-0.0673552751541138,3.515625,0.707627594470978,567.588928222656,0.0240562614053488,6.94562911987305,-0.0819917395710945,613.4287109375,0.461675941944122,0.0,13.0,744.015930175781,0.0583100840449333,7.42840480804443,0.102062076330185,630.649169921875,209.0,,0.810617208480835,2.0,0.0589255653321743,458.708984375,1.22533845901489,0.117851130664349,,1.79251325130463,1.0,2.00341844558716,0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,5.0206446647644,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0475345477461815,0.0,2.68297219276428,0.0,1.0,16.0727424621582,1.92871308326721,0.0,10.1179227828979,1.24942862987518,14.2358455657959,5.98312759399414,26.0200004577637,0.61082935333252,14.6781177520752,0.25,3.80453038215637,0.344068020582199,0.0,,4.11792278289795,54.0,3.23902487754822,0.095069095492363,0.474189519882202,2.54033637046814,0.0181848239153624,0.0,,0.246996745467186,0.35610568523407,1.50166130065918,0.0446741841733456,6.125,,0.316126346588135,1.02437734603882,4.0,0.333333343267441,0.0,-0.00941025465726852,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.0216286946088076,1.48760330677032,0.502205848693848,420.462036132812,0.0545544736087322,3.96540641784668,0.00899337232112885,448.896850585938,0.0833333358168602,1.0,8.0,534.913879394531,-0.000291515607386827,4.29827976226807,0.0833333358168602,378.423065185547,60.0,,0.471404522657394,0.0,0.16666667163372,82.1770858764648,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,54.0,6.0,0.0,8.06013774871826,0.0,0.0,0.0180421955883503,0.0,0.0,0.0,0.0,0.0899004265666008,0.0,4.06874370574951,0.0,6.08364343643188,42.6254844665527,3.36055588722229,0.0,19.1390419006348,2.82485914230347,32.2780838012695,8.59385776519775,20.2299995422363,1.35166883468628,59.3483276367188,0.400000005960464,5.03658103942871,0.701646268367767,0.0,0.0,38.4285202026367,89.0,4.76762008666992,0.306734055280685,1.80107724666595,4.19739627838135,0.0787403881549835,0.0,0.0,0.653423190116882,2.0223650932312,2.53098058700562,0.185866162180901,9.09090900421143,1.0,2.3848934173584,1.52339267730713,1.0,0.666666686534882,0.0,-0.0116745391860604,3.1640625,0.0,0.0,0.753461480140686,59.0499992370605,0.0,-0.0748303830623627,1.60000002384186,0.447592109441757,816.74267578125,0.290098965167999,0.0,-0.04653699696064,928.669799804688,0.181443691253662,0.0,17.0,1254.63745117188,0.000314866745611653,3.04182171821594,0.0453609228134155,1133.80932617188,140.0,,1.04875481128693,0.0,0.226804599165916,501.830200195312,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,42.0,0.0,0.0,5.1370677947998,0.0,6.0,0.150000005960464,0.0,0.0,0.333333343267441,0.0,0.212132036685944,0.0,3.39736652374268,0.0,0.0,8.7199764251709,2.68328166007996,0.0,9.99711132049561,2.19736671447754,12.9971113204956,5.39734125137329,6.48000001907349,1.51934850215912,7.35998821258545,0.0,3.94948983192444,1.20000004768372,0.0,0.0,0.0,54.0,3.46410155296326,0.424264073371887,0.670820415019989,2.94948983192444,0.150000005960464,0.0,2.0,0.31622776389122,0.774341642856598,2.28023886680603,0.193961963057518,4.83950614929199,0.0,0.848528146743774,2.0,0.0,0.0,0.0,-0.121226221323013,1.75,0.0,0.0,0.70710676908493,385.019989013672,6.0,-0.096980981528759,0.800000011920929,0.467462420463562,427.7392578125,0.0,7.32539033889771,0.121226221323013,488.227203369141,0.25,0.0,7.0,639.734252929688,0.0,0.0,0.25,365.376647949219,54.0,0.0,0.40824830532074,0.0,0.353553384542465,0.0,0.866025388240814,0.0,0.0,1.11237239837646,0.0,1.41421353816986,0
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,74.0,6.0,0.0,9.00645065307617,0.0,0.0,0.0180421955883503,1.44224953651428,0.0,0.25,0.0,0.0775112137198448,0.0,4.45570087432861,0.0,6.08364343643188,41.956111907959,3.55799293518066,0.0,23.4014472961426,2.42109251022339,37.2524719238281,11.7485589981079,68.2799987792969,1.94392800331116,49.8009910583496,0.5,6.85794830322266,0.683086752891541,0.0,0.0,80.798454284668,141.0,6.69212102890015,0.476093947887421,1.28204202651978,4.81154680252075,0.0747336819767952,0.0,0.0,0.655402481555939,2.11044883728027,4.7221040725708,0.230233624577522,13.0666666030884,0.0,2.02230882644653,2.00908374786377,1.0,1.0,0.0,0.044019591063261,4.88842964172363,4.0,0.0,1.81475341320038,46.0900001525879,0.0,-0.0371074005961418,2.57142853736877,0.701425909996033,870.779846191406,0.155212968587875,0.0,-0.178449273109436,1020.03991699219,0.419026225805283,0.0,25.0,1428.94458007812,0.0321274623274803,3.04182171821594,0.0453609228134155,1462.1005859375,332.0,,1.5527435541153,0.0,0.188461050391197,1044.51696777344,3.20506525039673,0.507657110691071,0.0,6.35879898071289,5.0,6.92584466934204,0
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,76.0,10.0,2.0,9.46307468414307,0.0,2.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0453609228134155,0.0,6.10874891281128,0.0,0.25,22.9022216796875,4.51851749420166,0.0,22.8959693908691,3.07750964164734,25.0037536621094,11.2173318862915,36.2799987792969,2.2628321647644,25.3433246612549,0.5,7.84333658218384,1.48425757884979,0.0,,23.0075092315674,263.0,6.58464813232422,0.779232621192932,0.653543412685394,4.92089414596558,0.480949580669403,0.0,,0.412700355052948,0.948285043239594,4.07997989654541,0.097083754837513,12.4567470550537,,0.93236494064331,3.04322981834412,10.0,1.0,0.0,-0.00285434722900391,6.66666650772095,,0.0,1.47831320762634,721.02001953125,2.0,-0.0494074895977974,4.42361116409302,0.889300465583801,1149.38122558594,0.0,17.7703399658203,0.00151879992336035,1262.38073730469,0.977283895015717,0.0,18.0,1564.95715332031,0.00184839172288775,8.5883092880249,0.20412415266037,1371.00256347656,495.0,,0.696923434734344,0.0,0.144337564706802,1124.48022460938,1.14638590812683,0.0,,1.91570425033569,2.0,2.25047874450684,0
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,56.0,5.0,1.0,7.81633424758911,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0665826052427292,0.5,3.93842387199402,0.608220219612122,3.30192732810974,28.9744453430176,2.95938587188721,1.20855021476746,16.8997497558594,1.89840137958527,25.2456016540527,9.13782787322998,26.2999992370605,1.13068354129791,27.4191474914551,0.5,5.64706563949585,0.837095618247986,0.0,0.0,25.0475521087646,110.0,4.94489479064941,0.260868519544601,0.77947860956192,3.89509630203247,0.0708944946527481,0.0,0.0,0.466481119394302,0.866591334342957,2.67215824127197,0.335371613502502,10.0833330154419,,1.11978113651276,2.1304943561554,3.0,1.0,1.0,-0.202686637639999,4.296875,,0.0,0.849589467048645,192.039993286133,0.0,0.118386186659336,2.49307489395142,0.698118090629578,689.514099121094,0.0592736899852753,1.65096366405487,-0.113509379327297,768.424743652344,0.355642169713974,0.0,16.0,992.730651855469,-0.0234370063990355,6.6689920425415,0.0680413842201233,896.427917480469,192.0,,0.896162390708923,1.0,0.175366476178169,566.345581054688,1.92184162139893,0.19245009124279,,2.66147828102112,3.0,3.72749519348145,0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,82.0,4.0,2.0,11.9580812454224,2.0,4.0,0.0240562614053488,0.0,3.0,0.0,0.451168537139893,0.0447789765894413,0.25,6.6851634979248,5.12322807312012,3.30192732810974,27.6216793060303,4.27240991592407,3.27953839302063,21.446569442749,3.13706588745117,26.8893165588379,13.5436058044434,29.5400009155273,2.1685688495636,35.5335540771484,0.428571432828903,8.68860054016113,1.4793416261673,0.0,0.0,36.8369598388672,199.0,6.6829719543457,0.801738023757935,1.07702970504761,5.77849531173706,0.354189842939377,0.0,,0.403632521629333,1.65428960323334,4.55618572235107,0.433464467525482,16.0555553436279,,2.10011291503906,3.67804598808289,3.0,0.75,1.0,-0.272866606712341,8.22684288024902,,0.0,2.2061812877655,1138.0400390625,3.0,0.0924912318587303,3.99583768844604,0.725577056407928,1180.94067382812,0.088229551911354,6.41050004959106,-0.09268007427454,1337.33093261719,1.09092390537262,0.0,28.0,1782.46008300781,0.0607315376400948,11.7720756530762,0.0680413842201233,2004.66821289062,569.0,,0.816229462623596,1.0,0.135508760809898,1867.35388183594,2.43504238128662,0.252697080373764,,4.17402601242065,3.0,6.2009449005127,0
+InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,72.0,0.0,0.0,10.1857128143311,6.0,0.0,0.0320750139653683,1.5,4.0,0.0,0.000134164074552245,0.0226804614067078,1.5,5.85579395294189,0.0419208556413651,0.0,25.5856170654297,5.45513010025024,0.013374806381762,26.2224311828613,2.35660624504089,27.6489696502686,12.8199911117554,74.8099975585938,1.18511736392975,15.3286466598511,0.999000012874603,7.16583204269409,0.679265797138214,0.0,,7.16618537902832,-64771104.0,7.61517286300659,0.281063169240952,1.77338039875031,3.89057683944702,0.136082768440247,0.0,,1.94461739063263,1.64145445823669,1.96861410140991,0.510316610336304,16.0,,1.37862288951874,1.3690824508667,5.0,999.0009765625,0.0,-0.459405243396759,6.66666650772095,,0.353553384542465,0.535074770450592,784.059997558594,0.0,0.290989756584167,8.81660938262939,,779.082092285156,0.353553384542465,6.08364343643188,-0.0873698890209198,816.255615234375,0.306186228990555,0.0,14.0,1046.60107421875,0.000604273402132094,3.04182171821594,0.102062076330185,704.123657226562,60000002048.0,,3.0710232257843,0.0,0.0510310381650925,347.911804199219,2.92254185676575,0.433012694120407,,2.45670580863953,1.0,2.15055680274963,0
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,48.0,6.0,0.0,11.2083024978638,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.167783379554749,0.0,5.6815013885498,0.0,3.53277564048767,342.690460205078,5.28805541992188,0.0,39.0298500061035,3.24910378456116,72.059700012207,7.72361469268799,20.2299995422363,4.11722755432129,97.2092590332031,0.400000005960464,4.60906076431274,0.903182327747345,0.0,,367.945831298828,76.0,4.39026069641113,1.06736612319946,1.82985210418701,3.34344482421875,0.0472455583512783,0.0,,1.21040391921997,4.58729219436646,2.35571956634521,0.0684312433004379,8.10000038146973,,4.29719686508179,1.30466866493225,2.0,0.666666686534882,0.0,-0.0143573796376586,2.93877553939819,,0.0,0.69780433177948,79.0400009155273,0.0,-0.0240753702819347,1.75,0.554841697216034,1512.39709472656,0.163663417100906,0.5,0.00416395533829927,1661.36511230469,0.111111111938953,0.0,13.0,2140.10327148438,-0.00790117960423231,5.11154460906982,0.0555555559694767,1840.65600585938,110.0,,0.952529728412628,0.0,0.222222223877907,863.8642578125,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,146.0,6.0,2.0,15.0352993011475,0.0,1.0,0.510164797306061,0.0,3.0,0.0,0.512992799282074,0.567346453666687,0.5,8.0116662979126,1.26753270626068,13.4611682891846,46.7760009765625,7.21157789230347,6.60259008407593,35.0205078125,4.86746454238892,58.5799865722656,20.8948230743408,26.2999992370605,2.70314836502075,72.014289855957,0.461538463830948,12.2071371078491,1.76588320732117,1.0,0.0,56.5101928710938,566.0,12.9704914093018,0.955172955989838,2.95671677589417,10.2948322296143,0.407919257879257,2.0,0.0,1.83852887153625,2.85223865509033,6.66667222976685,0.867011725902557,23.2806129455566,0.0,3.14197707176208,4.7119140625,0.0,0.857142865657806,1.0,-0.373398035764694,8.02469158172607,1.0,0.180165395140648,3.28653883934021,1062.09997558594,5.0,0.00934505928307772,4.6094183921814,0.844549596309662,1342.4404296875,0.362099081277847,0.200000002980232,-0.103439927101135,1614.43933105469,1.83006012439728,0.0,45.0,2160.51586914062,0.0371392406523228,6.09323167800903,0.94334763288498,2147.04028320312,1966.0,1.0,4.02894496917725,2.0,1.37877488136292,1825.26159667969,8.00644397735596,1.49606931209564,1.0,9.74153327941895,6.0,12.9002256393433,0
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,48.0,5.0,1.0,6.41035461425781,0.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.027377737686038,0.16666667163372,3.54565072059631,1.59817707538605,0.333333343267441,12.5489377975464,2.11989951133728,0.471404522657394,11.9962759017944,1.32718670368195,14.3283681869507,8.10444831848145,26.2999992370605,0.809286773204803,13.3283681869507,0.5,5.36370325088501,0.484410911798477,1.0,,8.99627590179443,125.0,4.08367490768433,0.197141528129578,0.277074754238129,3.24060010910034,0.0960278660058975,0.0,,0.164266422390938,0.298623740673065,2.33665585517883,0.28016585111618,9.09090900421143,,0.260885655879974,1.69104409217834,4.0,1.0,1.0,-0.125993624329567,4.79289960861206,,0.0,0.971404492855072,331.019989013672,2.0,-0.0198973249644041,2.84444451332092,0.922600448131561,487.621490478516,0.0,5.92675113677979,0.0195649471133947,523.408508300781,0.554737865924835,0.0,12.0,625.609985351562,-0.00275255111046135,7.00378656387329,0.0833333358168602,530.844543457031,170.0,,0.40824830532074,0.0,0.117851130664349,312.119781494141,0.925812005996704,0.0,,1.17459428310394,2.0,1.19574868679047,0
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,68.0,12.0,0.0,8.04886054992676,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0556251294910908,0.0,5.04247331619263,0.0,0.5,20.9022216796875,3.72672653198242,0.0,20.8959693908691,2.70170378684998,26.3433246612549,9.8031187057495,36.2799987792969,1.83167719841003,26.0075092315674,0.5,6.87700986862183,1.21447062492371,0.0,0.0,18.6679382324219,183.0,5.65529680252075,0.575298309326172,0.800647616386414,4.78679990768433,0.32354336977005,0.0,0.0,0.377535700798035,0.995038092136383,3.70480060577393,0.0771452113986015,10.5155553817749,,1.05126786231995,2.8459792137146,10.0,1.0,0.0,-0.00887974072247744,5.18559551239014,,0.0,1.33883595466614,443.019989013672,0.0,-0.0229436829686165,2.75,0.56328946352005,1068.56359863281,0.0589993596076965,13.9952611923218,-0.00665261410176754,1207.08374023438,0.916116058826447,0.0,18.0,1542.42736816406,-0.000131152934045531,8.07939052581787,0.20412415266037,1419.36779785156,307.0,,0.52578341960907,0.0,0.117851130664349,1030.66931152344,1.54151904582977,0.19245009124279,,2.28553605079651,2.0,2.983478307724,0
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,18.0,0.0,0.0,4.2756404876709,3.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.52333450317383,1.80720400810242,0.0,6.77446889877319,1.43071353435516,0.0,5.33209180831909,0.761667251586914,4.33209180831909,4.8284273147583,20.2299995422363,0.361803412437439,3.33209204673767,0.400000005960464,2.91421365737915,0.111803397536278,0.0,0.0,2.33209204673767,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0834003686904907,6.0,1.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0336307436227798,5.0,0.0,0.0,0.0,259.010009765625,2.0,-0.00744553282856941,5.33333349227905,0.879993557929993,189.199462890625,0.0,3.96540641784668,-0.000603174441494048,166.870544433594,0.0,0.0,3.0,130.953964233398,-2.04316365852719e-05,0.0,0.0,90.0571594238281,35.0,0.0,0.0,0.0,0.0,50.9433059692383,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,4.26471567153931,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0265365205705166,0.0,2.29902458190918,0.0,0.333333343267441,9.8620319366455,1.55155122280121,0.0,8.74797058105469,0.870005071163177,11.4959411621094,5.98312759399414,26.0200004577637,0.462780326604843,8.49594116210938,0.400000005960464,3.78769373893738,0.294961512088776,0.0,,2.74797034263611,58.0,3.3650438785553,0.0530730411410332,0.183850407600403,2.30453038215637,0.0,0.0,,0.15921913087368,0.144998252391815,1.4267463684082,0.079175665974617,6.125,,0.148142129182816,1.30473780632019,4.0,0.666666686534882,0.0,-0.0237016510218382,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.00582321966066957,1.79999995231628,0.54206246137619,313.070739746094,0.0,3.30192732810974,-0.00221608229912817,332.325347900391,0.0,1.0,7.0,391.3623046875,-0.0284998025745153,5.65685415267944,0.0833333358168602,256.517669677734,62.0,,0.577350258827209,0.0,0.16666667163372,62.6226692199707,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,28.0,1.0,0.0,4.46238088607788,0.0,2.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.81649661064148,2.21007466316223,1.10520946979523,0.0,10.3234071731567,1.09522819519043,0.5,8.32836818695068,0.502274751663208,9.10283660888672,6.40577745437622,46.5299987792969,0.205161347985268,7.77074480056763,0.5,3.80806040763855,0.0866528823971748,1.0,0.0,4.66418409347534,63.0,2.65564846992493,0.0186339002102613,0.0680413842201233,1.74740028381348,0.0,0.0,0.0,0.0481125228106976,0.0481125228106976,0.75670999288559,0.375927805900574,8.0,1.0,0.0277686323970556,0.492799282073975,0.0,1.0,2.0,-0.205221518874168,5.14285707473755,1.0,0.0,0.144337564706802,169.029998779297,2.0,-0.00877491198480129,5.0,0.783368706703186,224.373260498047,0.0,1.31037068367004,0.0888329669833183,211.702728271484,0.0,0.0,6.0,201.816757202148,-0.104447320103645,1.65096366405487,0.0,161.382522583008,76.0,0.0,0.288675129413605,1.0,0.0,104.007804870605,0.492799282073975,0.0,1.0,0.348461717367172,0.0,0.288675129413605,1
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,60.0,6.0,0.0,5.46717262268066,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0385495722293854,0.0,2.73358631134033,0.0,9.1254653930664,19.8702087402344,1.98358631134033,0.0,15.0751104354858,1.24375927448273,24.1502208709717,9.46410179138184,26.0200004577637,0.621879637241364,34.8477058410645,0.200000002980232,5.46410179138184,0.310939818620682,0.0,0.0,22.7725963592529,102.0,5.154700756073,0.108594909310341,0.560362696647644,4.97606754302979,0.0157478805631399,0.0,0.0,0.308396577835083,0.534441113471985,2.87293410301208,0.414049416780472,10.0833330154419,0.0,0.540015280246735,1.65868926048279,0.0,0.25,0.0,-0.00516444118693471,3.3950617313385,0.0,0.0,0.829344630241394,64.0599975585938,0.0,-0.201399818062782,1.5625,0.467355996370316,362.83056640625,0.0629915222525597,0.0,-0.099931813776493,420.418487548828,0.222222223877907,1.0,21.0,583.166259765625,-1.27584589790786e-05,0.0,0.0370370373129845,559.621826171875,174.0,,1.15470051765442,0.0,0.222222223877907,268.025238037109,3.64273452758789,0.666666686534882,0.0,4.97606754302979,6.0,7.01965713500977,0
+InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,0.0,82.0,1.0,0.0,9.73301696777344,3.0,3.0,0.0125000001862645,0.75,2.0,0.0,0.577757060527802,0.0267489869147539,0.0,5.47358846664429,4.24663543701172,2.67269611358643,23.7071685791016,4.09546566009521,3.15771293640137,18.6610164642334,2.980877161026,27.570405960083,13.0520420074463,85.0800018310547,1.98870313167572,34.3180313110352,0.999000012874603,7.98443508148193,1.04142224788666,1.0,0.0,36.7520942687988,-359738400.0,6.93076658248901,0.453880071640015,1.64073133468628,5.66903686523438,0.171187862753868,1.0,0.0,0.659630239009857,2.16964840888977,5.07322406768799,0.486093074083328,18.0,1.0,2.17092943191528,2.9848895072937,0.0,999.0009765625,3.0,-0.320739209651947,7.55555534362793,1.0,0.0510310381650925,1.8570864200592,850.059997558594,2.0,0.322858929634094,3.52617073059082,,1055.51342773438,0.247892439365387,2.40685200691223,-0.462005227804184,1219.2236328125,0.72409725189209,0.0,30.0,1722.32165527344,0.231220871210098,5.3810887336731,0.0481125228106976,1936.02697753906,17000000512.0,0.0,1.35082602500916,3.0,0.206136032938957,1564.65380859375,3.80339860916138,0.70412415266037,0.0,7.1724853515625,0.0,8.82788944244385,1
+InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.0,86.0,10.0,2.0,10.3334226608276,1.0,1.0,0.0481125228106976,0.16666667163372,0.0,0.0,0.0,0.110091738402843,0.0,5.76428174972534,0.0,5.28649950027466,33.9744453430176,4.59571695327759,0.0,22.5676593780518,2.93417930603027,34.1353187561035,12.4138488769531,40.4599990844727,1.98592627048492,33.7994995117188,0.5,8.05855083465576,1.38129711151123,0.0,0.0,27.1353168487549,230.0,7.54687786102295,0.715536236763,1.06082081794739,5.85482692718506,0.338123261928558,0.0,0.0,0.711188077926636,1.2750768661499,4.34612703323364,0.161042869091034,13.4320983886719,2.0,1.54211413860321,3.84638571739197,6.0,1.0,0.0,-0.0528305321931839,5.76000022888184,0.0,0.0,2.10235977172852,512.039978027344,0.0,0.00984272826462984,3.48444437980652,0.669970214366913,1132.21166992188,0.0527046285569668,6.12024211883545,-0.00551478983834386,1292.93566894531,1.15802001953125,0.0,24.0,1726.32922363281,-0.060113862156868,16.2881202697754,0.136082768440247,1621.61083984375,520.0,,1.3820880651474,0.0,0.368390560150146,1218.66540527344,2.69551730155945,0.235702261328697,,3.45888185501099,6.0,5.30639123916626,0
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,36.0,1.0,0.0,7.15088891983032,6.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,4.32544469833374,3.65134453773499,0.0,10.7744693756104,2.74578189849854,0.5,9.33209228515625,1.61833775043488,9.66418361663818,7.81999111175537,17.0699996948242,0.872890949249268,8.66418361663818,0.5,4.80806064605713,0.571114242076874,0.0,0.0,7.66418409347534,105.0,3.38962864875793,0.239276692271233,0.144337564706802,2.10095357894897,0.125,0.0,0.0,0.102062076330185,0.153093114495277,1.24950933456421,0.119859524071217,10.0,0.0,0.174230858683586,0.901047587394714,0.0,1.0,0.0,-0.0240960605442524,7.11111116409302,1.0,0.0,0.27629292011261,639.010009765625,2.0,-0.0320906601846218,7.0,0.89370346069336,418.973693847656,0.0,6.12046384811401,-0.00358918169513345,403.010223388672,0.144337564706802,0.0,8.0,393.732330322266,-0.000155325047671795,3.30192732810974,0.0,339.317077636719,149.0,0.0,0.288675129413605,1.0,0.0,278.776824951172,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.492799282073975,0
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,266.0,10.0,0.0,29.2009086608887,16.0,5.0,0.216755107045174,3.47503423690796,5.0,0.0,1.04443967342377,0.337295293807983,5.69205045700073,17.0175914764404,10.0068845748901,10.5487842559814,60.4280853271484,14.4987983703613,9.04870414733887,59.1438407897949,9.67719078063965,91.0571899414062,37.0703392028809,52.5999984741211,7.09108352661133,99.3896560668945,0.368421047925949,23.2954025268555,4.05721950531006,10.0,0.0,117.581680297852,1539.0,23.3534145355225,2.88252711296082,4.62308788299561,17.3066139221191,1.51149070262909,10.0,0.0,2.96679353713989,6.98407697677612,15.0360908508301,1.57714867591858,42.7376289367676,6.0,7.70030403137207,9.16255855560303,0.0,0.583333313465118,2.0,-0.595368981361389,17.6399993896484,2.0,0.260422736406326,7.75274085998535,8786.1396484375,5.0,-0.0931890979409218,11.2753019332886,0.830739080905914,3426.56909179688,0.368632912635803,20.6013145446777,-0.405393540859222,4018.89721679688,4.48212814331055,1.0,85.0,5601.2978515625,0.444290906190872,26.9369201660156,0.515291273593903,6115.05078125,9479.0,0.0,6.00155115127563,2.0,0.922935426235199,6469.96630859375,10.4166202545166,1.11297833919525,5.0,19.2524585723877,0.0,24.3240127563477,0
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,76.0,0.0,0.0,14.1977872848511,0.0,0.0,0.0,9.99999971718069e-10,4.0,0.0,4.76220293421648e-06,0.0,0.0,6.34889364242554,0.0,0.0,65.5999298095703,8.67601680755615,0.0,26.3746089935303,4.16231918334961,83.9794998168945,14.0,40.4599990844727,0.0,59.0127639770508,0.999000012874603,6.5,0.0,0.0,0.0,0.0,-2064771072.0,9.0,0.0,7.94174385070801,4.5,0.0,0.0,0.0,4.78086137771606,2.54448986053467,0.0,0.426843076944351,22.2040824890137,2.0,0.0,0.0,0.0,999.0009765625,0.0,-0.146236464381218,6.25,0.0,0.952538251876831,0.0,628.090026855469,6.0,-0.164087653160095,9.67901229858398,,1027.05688476562,3.6535382270813,0.0,0.096902571618557,1098.83435058594,0.0,0.0,18.0,1452.37145996094,0.0,0.0,0.0,865.379821777344,80000000000.0,6.0,5.0,0.0,0.0,0.0,9.0,4.5,0.0,3.0,0.0,0.0,0
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,84.0,12.0,0.0,9.424654006958,0.0,0.0,0.0555555559694767,0.5,0.0,0.0,0.0,0.0666000992059708,0.5,5.21266746520996,0.0,2.10257887840271,27.3961486816406,3.71725249290466,0.0,21.8890380859375,2.35537528991699,31.0028667449951,12.2507123947144,43.3699989318848,1.44989538192749,30.4460468292236,0.444444447755814,8.16470336914062,0.97539508342743,0.0,0.0,24.8255977630615,255.0,7.3140082359314,0.408461213111877,0.648405492305756,5.59568738937378,0.200819447636604,0.0,,0.417766720056534,0.692980468273163,4.39962244033813,0.209698066115379,13.4320983886719,,0.735280394554138,3.56419587135315,8.0,0.800000011920929,0.0,-0.0465331822633743,6.25,,0.0,2.04442381858826,404.049987792969,0.0,-0.0668845921754837,3.72889423370361,0.868154108524323,911.908203125,0.0259728021919727,8.5731258392334,-0.0452144332230091,1031.66455078125,1.28978502750397,0.0,23.0,1341.6640625,0.0533210411667824,11.7915306091309,0.16666667163372,1241.10119628906,538.0,,1.12888205051422,0.0,0.249296993017197,951.216979980469,2.23192000389099,0.20412415266037,,3.14892601966858,4.0,4.09240627288818,0
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,24.0,1.0,0.0,4.7232346534729,3.0,2.0,0.0,0.0,1.0,0.0,0.200000002980232,0.0,0.0,2.61513566970825,2.80396580696106,0.0,7.77446889877319,1.5917249917984,0.81649661064148,6.33209180831909,0.856517195701599,6.66418409347534,5.69867038726807,20.2299995422363,0.413617253303528,5.66418409347534,0.400000005960464,3.30806040763855,0.117851130664349,1.0,0.0,3.33209204673767,45.0,2.30209517478943,0.0,0.149071201682091,1.47839784622192,0.0,1.0,0.0,0.105409257113934,0.127240225672722,0.696923434734344,0.0797122344374657,7.0,1.0,0.0527046285569668,0.20412415266037,0.0,0.666666686534882,1.0,-0.0302930995821953,4.16666650772095,0.0,0.0,0.0,282.010009765625,1.0,-0.00931228045374155,3.83999991416931,0.924959719181061,262.653900146484,0.0,1.65096366405487,-0.000220820147660561,245.887252807617,0.0,0.0,5.0,231.756607055664,-2.96745365631068e-05,2.38110160827637,0.0,171.465881347656,50.0,0.0,0.288675129413605,0.0,0.0,91.2363204956055,0.492799282073975,0.0,0.0,0.40824830532074,0.0,0.20412415266037,1
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,54.0,3.0,0.0,8.61668109893799,0.0,0.0,0.0139754246920347,0.0,0.0,0.0,0.0,0.0792332142591476,0.0,4.28194713592529,0.0,6.08364343643188,49.923755645752,3.48528957366943,0.0,21.0910568237305,2.99183368682861,36.8308143615723,8.59385776519775,12.8900003433228,1.46068716049194,68.5156402587891,0.400000005960464,5.03658103942871,0.712728679180145,0.0,1.0,50.1002349853516,89.0,4.76762008666992,0.30645540356636,1.91557288169861,4.19739627838135,0.0718736127018929,0.0,0.0,0.678756296634674,2.25116658210754,2.53098058700562,0.240552440285683,9.09090900421143,0.0,2.70375323295593,1.52339267730713,0.0,0.666666686534882,2.0,-0.0794284120202065,3.1640625,0.0,0.0,0.753461480140686,11.0600004196167,0.0,-0.0548325553536415,1.60000002384186,0.540101170539856,876.019409179688,0.304461508989334,0.0,-0.0143004897981882,995.768615722656,0.181443691253662,0.0,17.0,1345.72985839844,0.00198118202388287,0.0,0.0453609228134155,1222.97680664062,140.0,5.0,1.04875481128693,0.0,0.226804599165916,548.621520996094,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,46.0,0.0,0.0,9.35552501678467,10.0,11.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.11535501480103,2.24067330360413,0.0,13.3599882125854,3.97065567970276,0.0,12.1661853790283,2.55767750740051,11.1661853790283,9.7781744003296,26.0200004577637,1.63177442550659,10.1661853790283,0.5,6.41421365737915,1.02883875370026,0.0,0.0,9.16618537902832,216.0,4.1819806098938,0.639110505580902,0.0,2.70710682868958,0.389419376850128,0.0,0.0,0.0,0.0,1.73743689060211,0.0296331718564034,13.0,0.0,0.0,1.10355341434479,0.0,1.0,0.0,-0.0120891109108925,12.0,0.0,0.0,0.691941738128662,1365.01000976562,2.0,-0.00252518872730434,12.0,0.846763730049133,614.430541992188,0.0,17.1586456298828,-0.000196016044355929,587.484558105469,0.426776707172394,1.0,10.0,544.780700683594,-6.19201682638959e-06,0.0,0.0,494.304351806641,364.0,0.0,0.0,0.0,0.0,440.006530761719,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,52.0,6.0,0.0,7.27794933319092,0.0,0.0,0.020833333954215,0.0,1.0,0.0,0.0,0.0650676786899567,0.333333343267441,3.62457323074341,0.577350258827209,3.30192732810974,27.9744453430176,2.75256586074829,1.20855021476746,15.8997507095337,1.94393134117126,24.1353168487549,8.43072128295898,29.4599990844727,0.993140041828156,32.6225395202637,0.5,5.14706563949585,0.633584558963776,0.0,0.0,19.7637214660645,97.0,4.57158422470093,0.263694375753403,0.968455731868744,3.71862435340881,0.0643035173416138,0.0,0.0,0.450802117586136,0.841096341609955,2.52238631248474,0.27363920211792,9.09090900421143,,0.9914710521698,1.8050400018692,2.0,1.0,0.0,-0.101181469857693,3.59999990463257,,0.0,0.862070739269257,179.039993286133,0.0,-0.0620768368244171,1.9753086566925,0.932828068733215,626.899536132812,0.122357375919819,0.333333343267441,0.0183037575334311,697.917297363281,0.228962242603302,0.0,15.0,909.876647949219,-0.0308779813349247,5.65685415267944,0.0555555559694767,799.546203613281,148.0,,0.873773455619812,0.0,0.205950379371643,404.024444580078,2.09372901916504,0.284517794847488,,2.48133158683777,4.0,3.43489599227905,0
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,42.0,0.0,1.0,7.05317211151123,0.0,3.0,0.0,0.0,2.0,0.0,0.595275402069092,0.0,0.63245552778244,3.58493375778198,2.27727842330933,1.0,13.3234071731567,2.11317276954651,2.55426740646362,11.6604595184326,1.01341319084167,13.434928894043,8.69023418426514,35.5299987792969,0.460827320814133,12.434928894043,0.5,5.180739402771,0.21334744989872,0.0,0.0,7.99627590179443,124.0,4.07063627243042,0.0917870253324509,0.244929805397987,2.65109062194824,0.0519075803458691,0.0,0.0,0.218443363904953,0.122160486876965,1.22642290592194,0.452416032552719,11.0,0.0,0.100987620651722,0.742211937904358,0.0,1.0,2.0,-0.276787459850311,6.69421482086182,1.0,0.0,0.429716378450394,466.029998779297,5.0,0.0146207818761468,6.40000009536743,0.921782612800598,392.719024658203,0.0294627826660872,1.65096366405487,0.125734999775887,383.820404052734,0.278838753700256,0.0,10.0,401.39501953125,-0.169114828109741,1.66881787776947,0.0,343.291046142578,194.0,0.0,0.569035589694977,2.0,0.0,251.399200439453,1.20710682868958,0.235702261328697,2.0,0.617851138114929,0.0,0.603553414344788,1
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,72.0,1.0,0.0,9.44112300872803,3.0,2.0,0.618691682815552,0.0,3.0,0.0,1.14471423625946,1.62499225139618,0.0,5.51050281524658,2.13982629776001,2.38110160827637,56.0325584411621,5.95148086547852,3.43414282798767,18.9847679138184,5.50599527359009,34.9695358276367,9.14626407623291,17.0699996948242,4.40672397613525,49.1483688354492,0.25,5.41051912307739,2.56693148612976,0.0,0.0,30.6069774627686,87.0,5.93211507797241,1.38414108753204,5.27369070053101,5.80195760726929,0.509052932262421,2.0,0.0,1.89839553833008,8.7316255569458,4.22515392303467,0.156807482242584,8.59171581268311,0.0,11.5798082351685,2.56346344947815,0.0,0.333333343267441,0.0,-0.028880937024951,2.07939505577087,1.0,0.232725918292999,1.39059114456177,652.02001953125,3.0,-0.0642595514655113,0.734693884849548,0.593759596347809,1020.95574951172,1.35089671611786,1.0,0.0177376549690962,1272.05615234375,0.55156683921814,0.0,23.0,2093.296875,-0.00300090503878891,2.94168281555176,0.656556189060211,1635.01611328125,156.0,0.0,1.93161869049072,1.0,1.70795953273773,387.035797119141,5.8305549621582,1.57189702987671,0.0,9.18038749694824,0.0,12.0092830657959,0
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,34.0,0.0,0.0,6.48509359359741,4.0,5.0,0.0589255653321743,0.0,0.0,0.0,0.0,0.0416666679084301,0.0,4.22960424423218,0.0,0.0,52.0325584411621,2.79036498069763,0.0,14.3168592453003,2.16826391220093,15.6489515304565,5.81999111175537,9.22999954223633,1.43975079059601,20.8467426300049,0.400000005960464,3.9318516254425,0.96167778968811,0.0,0.0,14.3053512573242,60.0,2.91228413581848,0.399506777524948,0.398121684789658,2.30209517478943,0.163663417100906,1.0,0.0,0.117851130664349,0.504103541374207,1.59538793563843,0.201386258006096,6.125,0.0,0.398121684789658,1.10517168045044,0.0,0.666666686534882,0.0,-0.0879903137683868,3.11111116409302,0.0,0.0,0.348461717367172,305.019989013672,2.0,-0.0628165900707245,1.79999995231628,0.570269167423248,427.403930664062,0.0,5.08567523956299,0.0685847923159599,438.240386962891,0.144337564706802,0.0,7.0,485.792266845703,-0.0143641354516149,3.04182171821594,0.102062076330185,362.769256591797,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,144.529846191406,0.492799282073975,0.0,1.0,0.594861328601837,0.0,0.492799282073975,0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,12.0,0.0,0.0,3.02456378936768,0.0,0.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,1.15262603759766,0.0,0.0,4.71997594833374,0.963611364364624,0.0,3.69235849380493,0.0,3.33237051963806,3.5773503780365,29.2600002288818,0.0,0.0,0.5,1.73205077648163,0.0,0.0,0.0,0.0,9.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,1.0,0.258198887109756,0.0,0.0,0.0596734099090099,4.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0337235257029533,1.33333337306976,0.0,0.0,0.0,109.019996643066,0.0,0.0038868214469403,,0.944438815116882,103.269302368164,0.0,0.0,0.0,84.2656784057617,0.0,1.0,0.0,68.8070449829102,0.0,0.0,0.0,0.0,9.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.0,52.0,0.0,0.0,6.41131544113159,5.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.333333343267441,0.0160375069826841,0.0,3.42296552658081,3.42215824127197,0.0,11.7744693756104,2.58257651329041,0.81649661064148,11.3320922851562,1.61695730686188,15.9962759017944,8.31999111175537,20.2299995422363,0.846021771430969,14.9962759017944,0.5,5.16583204269409,0.483488887548447,0.0,,9.66418361663818,99.0,4.67706823348999,0.168031319975853,0.765472948551178,3.62157440185547,0.0784944146871567,0.0,,0.487841844558716,0.707322776317596,2.17273831367493,0.0841167643666267,9.09090900421143,,0.567142248153687,1.51341998577118,5.0,1.0,0.0,-0.0306191369891167,3.59999990463257,,0.0559016987681389,0.637136876583099,331.010009765625,1.0,-0.0113081112504005,2.21453285217285,0.788513362407684,574.026794433594,0.0975683629512787,6.94562911987305,1.08727454062318e-05,633.110595703125,0.378354996442795,0.0,14.0,819.947021484375,-0.000138163653900847,3.53277564048767,0.102062076330185,696.141662597656,150.0,,1.19481432437897,0.0,0.0510310381650925,403.102691650391,2.34226155281067,0.348461717367172,,2.63822722434998,1.0,2.54129409790039,0
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,62.0,0.0,0.0,10.2898473739624,6.0,8.0,0.0,0.200000002980232,2.0,0.0,0.0769230797886848,0.0,1.26491105556488,6.01516723632812,3.26492476463318,0.333333343267441,19.0978755950928,3.64804720878601,0.63245552778244,16.9925518035889,2.05512952804565,19.5414905548096,12.2257680892944,52.5999984741211,1.00914525985718,17.6567363739014,0.461538463830948,7.70190715789795,0.562889397144318,0.0,0.0,16.6567363739014,288.0,5.77925729751587,0.343113034963608,0.16666667163372,3.75321888923645,0.160336509346962,0.0,0.0,0.117851130664349,0.159517794847488,2.34330940246582,0.541708528995514,16.0,0.0,0.146816805005074,1.63796746730804,0.0,0.857142865657806,2.0,-0.319130003452301,11.484375,2.0,0.0,1.03950572013855,1129.0400390625,4.0,0.159650325775146,11.324444770813,0.760926187038422,617.683654785156,0.0,6.99169063568115,-0.0796636641025543,611.20849609375,0.47052201628685,0.0,15.0,630.467590332031,-0.28446838259697,5.05460739135742,0.0,587.832824707031,590.0,0.0,0.577350258827209,2.0,0.0,540.671936035156,0.81649661064148,0.0,2.0,0.813052535057068,0.0,0.977283895015717,0
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,72.0,11.0,1.0,8.08999919891357,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0404723063111305,0.16666667163372,4.66467666625977,0.0,0.965489387512207,16.5489387512207,3.10200142860413,0.0,16.9962768554688,1.99508988857269,21.6604595184326,10.5102252960205,26.2999992370605,1.23905575275421,19.9925518035889,0.5,7.38134145736694,0.808323621749878,1.0,,14.3283681869507,240.0,6.0347375869751,0.311632305383682,0.375571042299271,4.93508815765381,0.165967792272568,0.0,,0.232307806611061,0.420131891965866,3.76968121528625,0.254161566495895,11.484375,,0.419675916433334,3.02161502838135,9.0,1.0,1.0,-0.10690625756979,5.91499996185303,,0.0,1.68752896785736,466.019989013672,0.0,-0.025341933593154,3.5,0.855851531028748,782.235107421875,0.0,13.1246004104614,0.018451664596796,869.837524414062,1.10703253746033,0.0,18.0,1089.708984375,-5.7871326134773e-05,11.2071380615234,0.185395404696465,954.265075683594,408.0,,0.61237245798111,0.0,0.19001992046833,682.738464355469,1.30585181713104,0.0,,1.79898548126221,3.0,2.14255714416504,0
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,40.0,0.0,0.0,7.30520915985107,7.0,7.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,4.48839092254639,2.07099652290344,0.0,12.5489377975464,2.91150546073914,0.125,10.6641836166382,1.74419558048248,11.4386529922485,8.52709770202637,37.2999992370605,1.05655586719513,8.66418361663818,0.444444447755814,5.27005577087402,0.622097790241241,0.0,0.0,7.66418409347534,139.0,3.95028901100159,0.351501196622849,0.0456435456871986,2.13502788543701,0.186048895120621,0.0,0.0,0.0645497217774391,0.0322748608887196,1.33291590213776,0.191857397556305,11.0,1.0,0.0228217728435993,0.817513883113861,0.0,0.800000011920929,1.0,-0.0930832847952843,8.10000038146973,1.0,0.0,0.489681273698807,674.02001953125,1.0,0.00166334968525916,10.0,0.988197445869446,436.058807373047,0.0,9.33325862884521,-0.00427390495315194,418.575042724609,0.283756941556931,0.0,8.0,397.980804443359,-0.000228688033530489,2.07099652290344,0.0,334.842498779297,212.0,0.0,0.40824830532074,1.0,0.0,282.629791259766,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,30.0,0.0,0.0,4.69867038726807,1.0,3.0,0.0510310381650925,0.0,1.0,0.0,0.0,0.0510310381650925,0.0,2.83493375778198,1.04004192352295,0.0,7.71997594833374,2.05929589271545,1.0,7.66474103927612,1.24509978294373,8.83092594146729,5.11288404464722,24.0599994659424,0.797693967819214,5.52617311477661,0.25,3.3938467502594,0.48041707277298,0.0,0.0,1.0,45.0,2.74318218231201,0.102062076330185,0.246399641036987,1.89384686946869,0.0,1.0,0.0,0.20412415266037,0.246399641036987,1.30671286582947,0.136016860604286,5.14285707473755,0.0,0.20412415266037,0.901047587394714,0.0,0.333333343267441,0.0,-0.0657647103071213,2.34375,0.0,0.0,0.20412415266037,319.019989013672,4.0,-0.0698919892311096,1.5,0.392229288816452,311.625305175781,0.0,1.65096366405487,0.0654624551534653,321.555725097656,0.0,0.0,5.0,356.160491943359,0.00218581408262253,1.65096366405487,0.102062076330185,213.625366210938,42.0,0.0,0.288675129413605,0.0,0.102062076330185,36.9691848754883,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,40.0,6.0,0.0,5.16486310958862,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0237628296017647,0.200000002980232,2.65734648704529,1.15470051765442,0.333333343267441,10.5489377975464,1.69802534580231,0.63245552778244,9.99627590179443,1.0724231004715,12.3283681869507,6.69023466110229,29.4599990844727,0.58222097158432,10.3283681869507,0.5,4.3256983757019,0.347453951835632,0.0,,4.66418409347534,77.0,3.53414583206177,0.117238402366638,0.232675105333328,2.7127788066864,0.0226804614067078,0.0,,0.142576977610588,0.208409935235977,1.73736357688904,0.205934926867485,7.11111116409302,,0.169471442699432,1.37377345561981,4.0,1.0,0.0,-0.100861392915249,3.23966932296753,,0.0,0.686886727809906,217.020004272461,0.0,0.0023791769053787,2.0,0.817613482475281,366.640869140625,0.0,3.30192732810974,-0.00613918621093035,391.148651123047,0.117851130664349,,9.0,466.898284912109,-0.0500536113977432,5.65685415267944,0.0833333358168602,352.550903320312,90.0,,0.492799282073975,0.0,0.142258897423744,137.953765869141,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,72.0,12.0,0.0,8.20631504058838,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0286887660622597,0.0,4.76248216629028,0.0,0.5,16.1344566345215,3.14650988578796,0.0,16.8306484222412,2.17413783073425,21.2182064056396,10.5102252960205,20.3099994659424,1.44797933101654,21.3289241790771,0.5,7.41501474380493,0.912133514881134,1.0,0.0,19.660737991333,194.0,5.86828327178955,0.354088693857193,0.508158028125763,4.98206186294556,0.199995040893555,0.0,,0.213620916008949,0.688711643218994,4.17620515823364,0.194485813379288,11.484375,,0.725045442581177,3.17931270599365,10.0,1.0,0.0,-0.144476518034935,5.91499996185303,,0.0,1.574538230896,519.02001953125,0.0,0.0687392055988312,2.98224854469299,0.76191908121109,891.723876953125,0.0430331490933895,16.6514511108398,-0.00953247118741274,1008.93151855469,1.08278274536133,0.0,20.0,1294.48803710938,-0.0109715899452567,9.06131935119629,0.20412415266037,1241.92736816406,364.0,,0.469416111707687,0.0,0.117851130664349,989.300842285156,1.42053985595703,0.136082768440247,,2.54259777069092,2.0,3.22885179519653,0
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,38.0,0.0,0.0,5.54531621932983,0.0,6.0,0.0456435456871986,0.0,0.0,0.0,0.0,0.0322748608887196,0.16666667163372,3.34226131439209,0.0,0.0,10.9089260101318,2.17761993408203,0.0,10.4948320388794,1.51993262767792,11.4948320388794,6.52709770202637,32.7000007629395,0.966191947460175,9.10693168640137,0.5,4.43185186386108,0.556435465812683,0.0,0.0,5.99627590179443,81.0,3.29271101951599,0.169924274086952,0.335410207509995,2.42166829109192,0.0745110586285591,0.0,1.0,0.15811388194561,0.378457903862,1.88406312465668,0.366603791713715,7.11111116409302,1.0,0.264359831809998,1.30929589271545,0.0,1.0,0.0,-0.185292974114418,3.92000007629395,0.0,0.0,0.492799282073975,412.029998779297,6.0,-0.176175087690353,2.38016533851624,0.868025302886963,370.242767333984,0.0,6.67872285842896,0.261632174253464,389.223419189453,0.246399641036987,0.0,8.0,438.845947265625,-0.0204705260694027,0.0,0.102062076330185,332.861877441406,94.0,0.0,0.20412415266037,0.0,0.0721687823534012,168.480224609375,0.433012694120407,0.0,1.0,0.654647946357727,0.0,0.637136876583099,0
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,14.0,0.0,0.0,3.91421365737915,0.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.12132024765015,2.30940103530884,0.0,5.35998821258545,0.95710676908493,0.0,4.33237028121948,0.5,3.33237051963806,4.12132024765015,12.0299997329712,0.25,2.0,0.5,2.41421365737915,0.0,0.0,0.0,1.0,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0641189962625504,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.035101056098938,4.0,0.0,0.0,0.0,205.009994506836,4.0,-0.000969520420767367,4.0,0.97301059961319,153.893508911133,0.0,0.5,0.00359972799196839,128.948272705078,0.0,0.0,2.0,93.8138122558594,0.000411349086789414,0.0,0.0,57.7439041137695,20.0,0.0,0.0,0.0,0.0,23.8931541442871,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,16.0,0.0,0.0,3.8655641078949,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.04558110237122,0.5,0.0,13.4872226715088,1.31193137168884,1.0,6.28382921218872,0.66992974281311,6.61592149734497,4.28445720672607,20.2299995422363,0.0,6.88372325897217,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.207019671797752,0.81649661064148,0.0,1.0,0.0,0.182574182748795,0.0,0.0,0.133770808577538,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0292726382613182,2.25,0.0,0.0,0.0,101.019996643066,2.0,-0.066565178334713,4.0,0.808569371700287,160.477310180664,0.0,0.0,0.0289524141699076,141.305999755859,0.0,0.0,2.0,121.043785095215,0.0,1.0,0.0,48.7888107299805,18.0,1.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,58.0,7.0,1.0,7.89691400527954,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.0284601077437401,0.0,4.13044548034668,2.99836802482605,0.333333343267441,14.1344566345215,2.9811589717865,1.26491105556488,13.8306474685669,1.77672851085663,16.6644630432129,9.6817979812622,20.3099994659424,1.03397011756897,15.6644620895386,0.444444447755814,6.23638200759888,0.622426211833954,3.0,,11.4982776641846,173.0,5.16705083847046,0.344237178564072,0.660003066062927,3.80014634132385,0.163856789469719,0.0,,0.394367456436157,0.572937726974487,2.6363730430603,0.2192153185606,11.0769233703613,,0.492405652999878,1.98319828510284,4.0,0.800000011920929,1.0,-0.110812060534954,5.671875,,0.0,1.29445862770081,520.02001953125,0.0,-0.00191934884060174,3.70370364189148,0.66597706079483,708.262084960938,0.0745356008410454,8.56995296478271,0.00298407627269626,767.863159179688,0.737459361553192,0.0,15.0,945.39111328125,0.00192814017646015,7.17834424972534,0.0833333358168602,846.998413085938,280.0,,0.70412415266037,0.0,0.107038088142872,567.505798339844,1.47345280647278,0.16666667163372,,1.59906888008118,2.0,1.68517112731934,0
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,34.0,0.0,0.0,6.8969612121582,7.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.28426694869995,2.12520051002502,0.0,10.3599882125854,2.67588090896606,0.0,9.16618537902832,1.64213347434998,8.16618537902832,7.65685415267944,23.7900009155273,0.984387040138245,7.16618537902832,0.444444447755814,4.91421365737915,0.571066737174988,0.0,0.0,6.16618537902832,122.0,3.12132024765015,0.315416812896729,0.0,1.95710682868958,0.160533368587494,0.0,0.0,0.0,0.0,1.20710682868958,0.09846381098032,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0162158533930779,9.0,0.0,0.0,0.426776707172394,586.010009765625,1.0,-0.0282709784805775,9.14285755157471,0.999926269054413,402.924194335938,0.0,11.2405834197998,-0.00442190608009696,380.191986083984,0.239276692271233,0.0,7.0,341.943817138672,-0.00031278096139431,0.0,0.0,293.960388183594,165.0,0.0,0.0,0.0,0.0,242.073608398438,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,36.0,0.0,0.0,6.25091457366943,6.0,4.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.188982233405113,0.0,3.9591372013092,0.0,1.0,23.4255065917969,3.4376106262207,0.0,11.9034748077393,2.77599596977234,17.8069496154785,5.98312759399414,0.0,1.60095417499542,23.519702911377,0.25,3.80453038215637,1.09458804130554,0.0,0.0,5.90347480773926,54.0,3.23902487754822,0.377964466810226,1.36202049255371,2.54033637046814,0.107142858207226,2.0,0.0,0.534522473812103,1.23035514354706,1.50166130065918,0.0880997404456139,6.125,0.0,1.36202049255371,1.02437734603882,0.0,0.333333343267441,0.0,-0.0181152038276196,2.51999998092651,0.0,0.0,0.333333343267441,268.019989013672,0.0,-0.0434028655290604,1.48760330677032,0.372711688280106,498.044982910156,0.214285716414452,3.96540641784668,0.0181152038276196,534.559753417969,0.0833333358168602,0.0,8.0,633.143127441406,-0.000647004751954228,4.29827976226807,0.0833333358168602,441.573120117188,60.0,2.0,0.471404522657394,0.0,0.16666667163372,93.9672698974609,1.13807117938995,0.16666667163372,0.0,1.04044008255005,0.0,1.13807117938995,0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,50.0,6.0,0.0,6.15104198455811,0.0,0.0,0.0277777779847383,0.142857149243355,1.0,,0.0,0.0248451996594667,0.0,3.21579432487488,0.894427180290222,0.965489387512207,12.9089260101318,2.17541480064392,1.14471423625946,11.9965543746948,1.14061212539673,16.0482978820801,8.26758480072021,52.8199996948242,0.71400249004364,12.3286466598511,0.428571432828903,5.18154048919678,0.431203037500381,0.0,,9.16246128082275,115.0,4.75544691085815,0.141808107495308,0.259400397539139,2.94016623497009,0.0676819086074829,0.0,,0.249071195721626,0.290459334850311,2.23148417472839,0.186470657587051,9.09090900421143,,0.271665543317795,1.74555850028992,4.0,0.75,1.0,-0.090660572052002,4.13265323638916,,0.0,0.788991153240204,290.029998779297,1.0,0.0124858040362597,3.26530623435974,0.879456639289856,492.451721191406,0.0,3.30192732810974,-0.00854060240089893,529.390014648438,0.532657027244568,,11.0,645.596069335938,-0.0379810817539692,6.29469060897827,0.0833333358168602,511.763366699219,166.0,,0.901047587394714,1.0,0.142258897423744,331.091003417969,1.05047678947449,0.0,,1.38447082042694,2.0,1.6854807138443,0
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,22.0,0.0,0.0,5.80332088470459,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.60356736183167,0.0,0.0,22.4255065917969,2.19455361366272,0.0,9.90347480773926,1.30178368091583,8.90347480773926,5.5355339050293,0.0,0.743723392486572,7.90347480773926,0.5,3.41421365737915,0.400891870260239,0.0,0.0,6.90347480773926,54.0,2.06066012382507,0.227284327149391,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0881138369441032,7.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0356913544237614,6.0,0.0,0.0,0.176776692271233,214.020004272461,2.0,-0.00647038081660867,6.0,0.929753839969635,314.575714111328,0.0,5.67623996734619,0.00551068084314466,283.869598388672,0.0,0.0,4.0,233.209945678711,0.00952977873384953,0.0,0.0,179.773147583008,56.0,2.0,0.0,0.0,0.0,125.920036315918,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,20.0,1.0,0.0,4.83670091629028,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.60626721382141,1.15470051765442,0.0,21.4255065917969,1.77518904209137,0.5,8.90347480773926,1.22607982158661,10.8552122116089,4.99156379699707,0.0,0.188982233405113,15.6162281036377,0.5,2.80806040763855,0.0,1.0,0.0,2.95173740386963,29.0,1.92166829109192,0.0,0.492027997970581,1.39384686946869,0.0,1.0,0.0,0.267261236906052,0.214285716414452,0.288675129413605,0.0995632782578468,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0247477497905493,3.20000004768372,0.0,0.0,0.0,91.0199966430664,1.0,-0.0502453856170177,3.0,0.556036233901978,292.715423583984,0.0,0.5,0.0247305855154991,272.423522949219,0.0,0.0,4.0,248.507400512695,0.000480911694467068,2.0,0.0,153.106109619141,31.0,2.0,0.288675129413605,0.0,0.0,31.3406753540039,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,1
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,36.0,3.0,0.0,4.76037120819092,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0340200066566467,0.0,2.47171783447266,0.0,0.333333343267441,16.8472099304199,1.77105140686035,0.0,10.6161994934082,0.935352742671967,15.1214036941528,5.98312759399414,33.1199989318848,0.479801148176193,12.2243795394897,0.400000005960464,3.78769373893738,0.326788514852524,0.0,1.0,4.28382921218872,58.0,3.3650438785553,0.0680400133132935,0.260291039943695,2.30453038215637,0.0,0.0,0.0,0.246717259287834,0.198185533285141,1.4267463684082,0.166302517056465,6.125,1.0,0.217172205448151,1.30473780632019,3.0,0.666666686534882,2.0,-0.094686470925808,2.51999998092651,0.0,0.0,0.333333343267441,88.0299987792969,0.0,0.0145000005140901,1.79999995231628,0.578344643115997,349.575714111328,0.0,1.65096366405487,0.020989254117012,370.606842041016,0.0,0.0,7.0,434.606781005859,-0.0455334596335888,4.24264049530029,0.0833333358168602,286.771148681641,62.0,1.0,0.577350258827209,0.0,0.16666667163372,74.6244888305664,0.81649661064148,0.0,0.0,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,1.0,14.0,0.0,0.0,2.93877744674683,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.45845627784729,1.65096366405487,0.0,5.77446889877319,0.677730917930603,0.0,4.33209180831909,0.256140977144241,3.33209204673767,4.12132024765015,20.2299995422363,0.0645497217774391,2.33209204673767,0.5,2.41421365737915,0.0,0.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.10556672513485,5.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.028407771140337,4.0,0.0,0.0,0.0,80.0100021362305,1.0,-0.0412524342536926,4.0,0.726515173912048,116.942230224609,0.0,2.38110160827637,0.0137354787439108,99.5531692504883,0.0,0.0,2.0,71.633186340332,0.00314136478118598,0.0,0.0,40.5281410217285,20.0,0.0,0.0,0.0,0.0,15.4492664337158,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,36.0,4.0,0.0,5.31315803527832,0.0,0.0,0.0215165745466948,0.0,1.0,0.0,0.0,0.0459140762686729,0.0,2.75817728042603,1.04004192352295,0.5,16.0727424621582,1.98894071578979,1.15470051765442,10.2841081619263,1.06484615802765,14.8925657272339,5.98312759399414,12.8900003433228,0.715831577777863,11.0696601867676,0.25,3.78769373893738,0.311291962862015,0.0,1.0,6.90347480773926,54.0,3.37694931030273,0.146382629871368,0.296793252229691,2.19858479499817,0.0,0.0,0.0,0.275484442710876,0.397264182567596,1.73736357688904,0.102226622402668,6.125,0.0,0.310429453849792,0.971404492855072,3.0,0.333333343267441,1.0,-0.0610577873885632,2.51999998092651,0.0,0.0,0.451184451580048,140.020004272461,1.0,0.00928178243339062,1.79999995231628,0.538381934165955,392.147521972656,0.0,2.38110160827637,0.0059094768948853,414.675811767578,0.0,0.0,7.0,489.950592041016,-0.00524678314104676,3.30192732810974,0.0833333358168602,333.8896484375,61.0,1.0,0.577350258827209,0.0,0.16666667163372,116.230491638184,0.741581618785858,0.0,0.0,1.09341299533844,2.0,1.02022004127502,0
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,76.0,5.0,1.0,5.48866558074951,1.0,1.0,0.0492943525314331,0.5,0.0,0.0,0.0,0.0533053055405617,0.0,3.26449775695801,0.0,2.18224716186523,23.7566547393799,2.1961030960083,0.0,21.1112442016602,1.5122252702713,30.3600959777832,6.81155490875244,12.8900003433228,1.01607012748718,22.9952640533447,0.444444447755814,4.96632671356201,0.664100229740143,0.0,0.0,20.3326797485352,217.0,4.08907318115234,0.257945388555527,0.330676555633545,3.46632647514343,0.127864375710487,1.0,0.0,0.147883057594299,0.424865543842316,2.85758924484253,0.160057216882706,11.484375,0.0,0.426442444324493,2.31649661064148,4.0,0.800000011920929,0.0,-0.0828894302248955,4.88842964172363,0.0,0.0,1.14011943340302,415.059997558594,1.0,0.0397389568388462,2.76543211936951,0.925317823886871,541.212829589844,0.0215165745466948,4.25141477584839,-0.0335560068488121,610.684143066406,0.70412415266037,0.0,19.0,783.913391113281,0.0131756281480193,9.28654956817627,0.16666667163372,640.08740234375,387.0,,0.333333343267441,1.0,0.235702261328697,286.402221679688,0.942809045314789,0.0833333358168602,,1.5,2.0,1.88561809062958,0
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,54.0,5.0,1.0,7.25661468505859,0.0,0.0,0.0277777779847383,0.0,3.0,0.0,1.5,0.0263114888221025,0.0,3.79497408866882,3.46410155296326,0.333333343267441,11.7744693756104,3.79687404632568,1.89736664295197,11.3320922851562,1.73333013057709,16.6641845703125,8.48312759399414,20.2299995422363,0.961430132389069,13.6641836166382,0.5,4.99901866912842,0.545080125331879,0.0,,8.33209228515625,99.0,5.32282114028931,0.308763951063156,1.29831671714783,3.24060010910034,0.0833333358168602,0.0,,1.40786898136139,1.22111892700195,2.12610507011414,0.0558812282979488,9.09090900421143,,0.997958481311798,1.52022004127502,4.0,1.0,0.0,-0.0179858915507793,3.1640625,,0.25,1.10355341434479,515.010009765625,3.0,-0.0117854103446007,2.5,0.747404158115387,621.145935058594,0.25,3.30192732810974,-0.00129163509700447,685.753173828125,0.25,0.0,13.0,913.033325195312,0.00752828130498528,5.65685415267944,0.0833333358168602,717.285095214844,152.0,,1.7990380525589,0.0,0.125,406.163848876953,2.27012991905212,0.433012694120407,,2.45670580863953,2.0,2.49030327796936,0
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,32.0,0.0,0.0,5.84606504440308,0.0,3.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.63245552778244,2.98138046264648,1.94416129589081,0.0,11.3234071731567,1.5369668006897,0.81649661064148,9.66045951843262,0.737120270729065,10.434928894043,7.11288404464722,35.5299987792969,0.38865852355957,7.10656118392944,0.428571432828903,4.27005577087402,0.147065356373787,0.0,0.0,5.99627590179443,87.0,3.24318218231201,0.0709536969661713,0.0589255653321743,1.63502776622772,0.041490912437439,0.0,0.0,0.0833333358168602,0.0416666679084301,0.979362547397614,0.454492509365082,9.0,0.0,0.0170103460550308,0.567513883113861,0.0,0.75,1.0,-0.253198981285095,6.125,1.0,0.0,0.306186228990555,328.029998779297,5.0,-0.0359141528606415,8.0,0.500768780708313,255.379318237305,0.0,1.65096366405487,0.155779883265495,238.723480224609,0.20412415266037,0.0,6.0,226.814590454102,-0.159043148159981,0.965489387512207,0.0,177.748413085938,114.0,0.0,0.40824830532074,1.0,0.0,141.299301147461,0.288675129413605,0.0,2.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,46.0,5.0,1.0,5.33396482467651,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0299263969063759,0.0,2.83963227272034,0.0,2.38110160827637,11.4944448471069,1.93585729598999,0.0,10.6644620895386,1.21591067314148,14.3841133117676,7.56047773361206,70.0999984741211,0.712661445140839,13.4951105117798,0.400000005960464,4.71521425247192,0.363393574953079,0.0,,10.0761938095093,76.0,4.16961240768433,0.108950696885586,0.391476660966873,3.03412985801697,0.034330241382122,0.0,,0.2114038169384,0.412392318248749,2.33534574508667,0.115811832249165,8.10000038146973,,0.323749840259552,1.34171581268311,4.0,0.666666686534882,1.0,-0.0546653680503368,3.40828394889832,,0.0,0.565641164779663,234.029998779297,0.0,0.0152388690039515,1.99111115932465,0.605573415756226,490.016387939453,0.0401936918497086,3.96540641784668,-0.0430179908871651,536.364807128906,0.240562617778778,1.0,12.0,671.675048828125,0.0248599257320166,5.55315780639648,0.0833333358168602,563.707275390625,114.0,,0.705118358135223,1.0,0.131445854902267,292.952880859375,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,68.0,5.0,1.0,9.40397262573242,0.0,3.0,0.0320750139653683,0.0,2.0,0.0,0.16666667163372,0.0226804614067078,1.0,5.55237483978271,3.33267259597778,0.0,22.9738216400146,3.60454678535461,0.400000005960464,24.5487785339355,2.38531851768494,27.720386505127,11.1484184265137,45.3400001525879,1.75509476661682,26.6400032043457,0.5,7.19961881637573,0.963147819042206,0.0,,24.4785995483398,185.0,6.01882028579712,0.515406727790833,0.62212473154068,4.21332597732544,0.23909005522728,0.0,,0.400807023048401,0.967409491539001,3.62441825866699,0.412769913673401,13.0666666030884,,0.849719226360321,2.19643259048462,5.0,1.0,0.0,-0.308421969413757,6.55401659011841,,0.0322910100221634,1.21266067028046,814.039978027344,5.0,0.188202619552612,4.57142877578735,0.58455365896225,601.544189453125,0.0,9.24752616882324,-0.0927392691373825,648.765014648438,0.667030155658722,0.0,18.0,797.454528808594,-0.0025418484583497,4.14645862579346,0.102062076330185,741.289367675781,384.0,,1.13090085983276,0.0,0.0721687823534012,650.064086914062,1.73858118057251,0.0,,3.12052822113037,1.0,3.08974194526672,0
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,26.0,0.0,0.0,5.56294870376587,2.0,0.0,0.0,0.0,4.0,0.0,1.88988161087036,0.0,0.0,2.78080558776855,0.0,0.5,7.77446889877319,2.23359227180481,4.61880207061768,6.66418409347534,0.544331073760986,8.32836818695068,5.86180734634399,9.22999954223633,0.544331073760986,4.0,0.5,3.12589764595032,0.0,0.0,0.0,4.0,38.0,3.02339601516724,0.0,0.272165536880493,0.942809045314789,0.0,2.0,0.0,0.471404522657394,0.544331073760986,0.942809045314789,0.159664884209633,7.0,0.0,0.136082768440247,0.0,0.0,1.0,0.0,-0.0676874592900276,3.06122446060181,0.0,0.0,0.0,358.010009765625,4.0,-0.0312090422958136,6.0,0.952688872814178,250.831970214844,0.0,0.0,0.0148746417835355,235.709167480469,0.0,0.0,4.0,243.230606079102,0.00418941816315055,0.0,0.0,147.032897949219,48.0,0.0,0.81649661064148,0.0,0.0,115.01490020752,0.471404522657394,0.0,1.0,0.942809045314789,0.0,0.235702261328697,0
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,44.0,0.0,0.0,6.54334783554077,3.0,1.0,0.0523782782256603,0.5,0.0,0.0,0.0,0.0370370373129845,0.0,3.41117024421692,0.0,0.0,20.6216793060303,2.49352622032166,0.0,11.1627397537231,1.6868462562561,13.9372091293335,7.39734125137329,40.1300010681152,1.06851434707642,10.2731170654297,0.999000012874603,4.7876935005188,0.632248282432556,0.0,1.0,8.32836818695068,-1474836480.0,4.13358497619629,0.18358501791954,0.318447262048721,2.5294828414917,0.0632261782884598,0.0,0.0,0.19245009124279,0.342844903469086,2.08950853347778,0.380399882793427,11.0,0.0,0.257659107446671,1.45456779003143,5.0,999.0009765625,1.0,-0.199464559555054,5.625,1.0,0.0,0.595522046089172,251.039993286133,3.0,-0.108492955565453,4.44444465637207,,384.123138427734,0.0,7.73231601715088,0.192170277237892,403.256988525391,0.319035589694977,0.0,9.0,471.110229492188,-0.0569314360618591,2.00414514541626,0.102062076330185,354.544067382812,10000000000.0,0.0,0.61237245798111,1.0,0.0721687823534012,213.443450927734,0.642228543758392,0.0,0.0,1.04188847541809,0.0,1.09341299533844,0
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,14.0,0.0,0.0,4.38910722732544,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.60356736183167,0.0,0.0,20.4255065917969,1.48744678497314,0.0,7.90347480773926,0.801783740520477,6.90347480773926,4.12132024765015,0.0,0.454568654298782,5.90347480773926,0.5,2.41421365737915,0.0,0.0,0.0,8.71275329589844,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0903814658522606,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0295781865715981,4.0,0.0,0.0,0.0,80.0199966430664,2.0,0.00195493409410119,4.0,0.60742324590683,200.150161743164,0.0,2.38110160827637,-0.0432625934481621,170.222457885742,0.0,0.0,2.0,121.519538879395,0.0256951116025448,0.0,0.0,71.864372253418,20.0,2.0,0.0,0.0,0.0,26.7819194793701,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,46.0,6.0,0.0,5.02032470703125,0.0,0.0,0.0277777779847383,0.94494080543518,0.0,0.0,0.0,0.0248451996594667,0.0,2.6397123336792,0.0,1.0,12.6833953857422,1.74582409858704,0.0,11.6052093505859,1.07842814922333,15.4352073669434,7.56047773361206,54.3699989318848,0.618550598621368,14.8783884048462,0.400000005960464,4.71521425247192,0.324955672025681,0.0,,11.3755836486816,76.0,4.16961240768433,0.0875446274876595,0.299661338329315,3.03412985801697,0.0258415769785643,0.0,,0.166367247700691,0.301945507526398,2.33534574508667,0.124826036393642,8.10000038146973,,0.235652387142181,1.34171581268311,4.0,0.666666686534882,0.0,0.00100652617402375,3.40828394889832,,0.0,0.565641164779663,135.039993286133,0.0,-0.0434985980391502,1.99111115932465,0.565419733524323,369.583862304688,0.0274249538779259,3.96540641784668,-0.0589735992252827,406.441741943359,0.240562617778778,0.0,12.0,503.678497314453,0.0396401844918728,4.29827976226807,0.0833333358168602,411.869232177734,114.0,,0.705118358135223,0.0,0.131445854902267,197.748870849609,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,28.0,1.0,0.0,5.73667526245117,4.0,4.0,0.0,0.0,2.0,0.0,0.16666667163372,0.0,0.0,3.26478433609009,2.95573782920837,0.0,8.77446937561035,2.15912199020386,0.894427180290222,7.33209180831909,1.13239216804504,7.66418409347534,6.40577745437622,17.0699996948242,0.623945474624634,5.33209180831909,0.5,3.77005553245544,0.301031023263931,0.0,0.0,4.33209180831909,65.0,2.88962864875793,0.176031038165092,0.102062076330185,1.38502776622772,0.0,0.0,0.0,0.144337564706802,0.0721687823534012,0.80258584022522,0.121041655540466,8.0,0.0,0.0510310381650925,0.433012694120407,0.0,1.0,0.0,-0.0234891343861818,5.14285707473755,1.0,0.0,0.288675129413605,385.010009765625,2.0,-0.0351925380527973,7.19999980926514,0.87398511171341,297.102661132812,0.0,3.96540641784668,-0.00172985868994147,277.687622070312,0.0,0.0,5.0,260.008972167969,-0.00010606279829517,1.80720400810242,0.0,190.214294433594,79.0,0.0,0.40824830532074,1.0,0.0,139.993743896484,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,36.0,6.0,0.0,5.57718801498413,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0629940778017044,0.0,2.96124362945557,0.0,1.0,23.4255065917969,2.22850894927979,0.0,11.9034748077393,1.5802811384201,17.8069496154785,5.98312759399414,0.0,0.710761308670044,23.519702911377,0.25,3.80453038215637,0.401763767004013,0.0,0.0,5.90347480773926,54.0,3.23902487754822,0.125988155603409,0.749118208885193,2.54033637046814,0.0357142873108387,0.0,0.0,0.327326834201813,0.541612565517426,1.50166130065918,0.0556336343288422,6.125,,0.499412149190903,1.02437734603882,4.0,0.333333343267441,0.0,-0.0115326186642051,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.0274435672909021,1.48760330677032,0.433594137430191,465.98779296875,0.107142858207226,3.96540641784668,0.0115326186642051,499.026611328125,0.0833333358168602,0.0,8.0,592.494567871094,-0.000373249233234674,4.29827976226807,0.0833333358168602,415.419647216797,60.0,,0.471404522657394,0.0,0.16666667163372,88.9577713012695,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,14.0,0.0,0.0,3.5685338973999,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.02333450317383,1.65096366405487,0.0,5.77446889877319,1.07716023921967,0.0,4.33209180831909,0.511667251586914,3.33209204673767,4.12132024765015,20.2299995422363,0.15811388194561,2.33209204673767,0.5,2.41421365737915,0.0,0.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0834003686904907,5.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0336307398974895,4.0,0.0,0.0,0.0,176.009994506836,2.0,-0.00744548672810197,4.0,0.888073801994324,136.439117431641,0.0,2.38110160827637,-0.000602977932430804,115.504119873047,0.0,0.0,2.0,82.9552688598633,-2.09808786166832e-05,0.0,0.0,48.0306434631348,20.0,0.0,0.0,0.0,0.0,18.4910640716553,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,46.0,5.0,1.0,5.11207675933838,0.0,0.0,0.0240562614053488,0.655185341835022,0.0,0.0,0.0,0.0354054644703865,0.0,2.70962476730347,0.0,1.65096366405487,12.3234071731567,1.86096978187561,0.0,10.9962759017944,1.14098691940308,14.6604595184326,7.56047773361206,57.5299987792969,0.63171923160553,14.3246440887451,0.5,4.73638200759888,0.350392550230026,1.0,,9.87730598449707,84.0,4.06383609771729,0.116696782410145,0.354624956846237,3.13352584838867,0.0175515301525593,0.0,,0.222418650984764,0.33730536699295,2.33458280563354,0.253882646560669,8.10000038146973,,0.301672488451004,1.39430165290833,3.0,1.0,1.0,-0.0735588893294334,3.40828394889832,,0.0,0.830066502094269,166.029998779297,0.0,0.0026200816500932,1.99111115932465,0.775250852108002,415.324676513672,0.0215165745466948,2.7494592666626,-0.107116654515266,458.114013671875,0.144337564706802,0.0,12.0,575.706665039062,0.079802118241787,7.30836629867554,0.0680413842201233,468.027191162109,116.0,,0.6910440325737,0.0,0.184195280075073,210.604507446289,1.40924251079559,0.117851130664349,,1.94750583171844,3.0,2.06838130950928,0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,20.0,1.0,0.0,4.32246208190918,2.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.32544445991516,2.30940103530884,0.0,6.77446889877319,1.24578189849854,1.0,5.33209180831909,0.788675129413605,5.66418409347534,4.99156379699707,17.0699996948242,0.25,4.66418409347534,0.5,2.80806040763855,0.0,0.0,0.0,1.0,29.0,1.92166829109192,0.0,0.20412415266037,1.39384686946869,0.0,0.0,0.0,0.102062076330185,0.102062076330185,0.288675129413605,0.119878880679607,6.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0240364763885736,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0320155173540115,3.0,0.69539487361908,186.413360595703,0.0,0.5,-0.00395995611324906,168.843612670898,0.0,0.0,4.0,154.640029907227,7.25067948224023e-05,2.0,0.0,104.504852294922,31.0,0.0,0.288675129413605,1.0,0.0,25.5056571960449,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,56.0,0.0,0.0,8.46366691589355,6.0,7.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0456435456871986,0.5,5.31649208068848,0.0,0.5,22.6216793060303,3.61891603469849,0.0,16.2803840637207,2.33032584190369,19.4976005554199,9.51866149902344,41.8199996948242,1.61060583591461,17.4268169403076,0.444444447755814,6.3256983757019,1.12576544284821,0.0,0.0,14.9445676803589,178.0,4.98713827133179,0.338345766067505,0.299561649560928,3.51092386245728,0.195825710892677,1.0,0.0,0.169924274086952,0.410568505525589,2.66231441497803,0.351793944835663,11.0769233703613,1.0,0.437706619501114,1.98399388790131,0.0,0.800000011920929,0.0,-0.274591863155365,6.45333337783813,0.0,0.0,0.865742087364197,685.039978027344,2.0,0.142489314079285,4.6875,0.744081616401672,627.424743652344,0.0,6.93297576904297,0.000657619850244373,658.900390625,0.569035589694977,0.0,13.0,753.372436523438,-0.111529730260372,5.20517730712891,0.102062076330185,644.299926757812,286.0,1.0,0.492799282073975,1.0,0.0721687823534012,504.453338623047,0.777317047119141,0.0,1.0,1.17192828655243,0.0,1.39430713653564,0
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,40.0,5.0,1.0,4.67296409606934,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0265365205705166,0.0,2.54070997238159,0.0,1.0,11.2765130996704,1.63936412334442,0.0,9.91387748718262,1.03218960762024,12.4956617355347,6.69023466110229,17.0699996948242,0.570672154426575,12.4095392227173,0.400000005960464,4.3425350189209,0.308024615049362,1.0,,7.35305213928223,67.0,3.43006896972656,0.0775078386068344,0.256233900785446,2.81349611282349,0.0191561784595251,0.0,,0.137887805700302,0.239258393645287,1.99955224990845,0.204925790429115,7.11111116409302,,0.185670435428619,1.20977282524109,4.0,0.666666686534882,1.0,-0.0650073140859604,3.23966932296753,,0.0,0.469913214445114,124.019996643066,0.0,-0.0019402407342568,1.70414197444916,0.585258722305298,344.71826171875,0.0181848239153624,5.08567523956299,-0.0848665088415146,373.343933105469,0.176776692271233,0.0,10.0,445.743927001953,0.0500330813229084,5.67623996734619,0.0833333358168602,346.479400634766,86.0,,0.402368932962418,0.0,0.142258897423744,129.838806152344,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
+InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.0,72.0,5.0,1.0,11.2507123947144,9.0,9.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0356793627142906,0.0,7.17070245742798,2.29101085662842,0.333333343267441,17.3599872589111,4.96645545959473,0.175411596894264,17.1661853790283,3.29872441291809,19.3323707580566,12.3470888137817,26.0200004577637,2.14731168746948,17.3323707580566,0.5,8.32569885253906,1.46899211406708,0.0,0.0,13.1661853790283,363.0,6.38944673538208,0.864569783210754,0.33052721619606,4.60135412216187,0.526162683963776,0.0,0.0,0.214076176285744,0.35010626912117,3.1846866607666,0.0165861845016479,15.0588235855103,0.0,0.379105448722839,2.49182486534119,4.0,1.0,0.0,-0.00550848431885242,9.97229957580566,0.0,0.0,1.43789565563202,1664.01000976562,1.0,-0.00387956574559212,7.84000015258789,0.856010317802429,937.443603515625,0.0,20.674201965332,-0.00030823505949229,972.696838378906,0.836394667625427,1.0,17.0,1084.75,0.00419229781255126,7.09404230117798,0.0833333358168602,966.244750976562,722.0,,0.492799282073975,0.0,0.142258897423744,743.310241699219,0.841260969638824,0.0,0.0,0.95495480298996,2.0,1.23672640323639,0
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,36.0,0.0,1.0,6.10095357894897,1.0,0.0,0.0,0.0,3.0,0.0,1.62865054607391,0.0,0.5,2.9022045135498,0.0,1.65096366405487,10.5489377975464,2.23439359664917,5.60793161392212,8.99627590179443,0.691202044487,12.1028366088867,7.43915748596191,26.2999992370605,0.314668416976929,9.66045951843262,0.400000005960464,4.03658103942871,0.201184466481209,0.0,0.0,6.66418409347534,63.0,3.85084986686707,0.0,0.357374399900436,1.98126077651978,0.0,1.0,0.0,0.454145610332489,0.237883880734444,1.0157356262207,0.263841599225998,9.0,0.0,0.307125389575958,0.544331073760986,0.0,0.666666686534882,2.0,-0.178885534405708,3.92000007629395,1.0,0.0,0.0,328.019989013672,3.0,0.0834374949336052,4.5,0.771445214748383,343.741729736328,0.0294627826660872,0.0,-0.0292562339454889,339.413970947266,0.0,0.0,8.0,378.554138183594,-0.00972561351954937,0.0,0.0,287.789184570312,96.0,0.0,0.977283895015717,2.0,0.0,209.351364135742,1.41222512722015,0.235702261328697,1.0,1.05219888687134,0.0,1.36082768440247,1
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,36.0,4.0,2.0,5.30940103530884,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.333333343267441,0.0555555559694767,0.0,2.8273503780365,2.74635624885559,1.0,8.0,2.08425903320312,2.82842707633972,8.0,1.42556965351105,10.0,5.98312759399414,0.0,0.662677943706512,8.0,0.25,3.80453038215637,0.374002814292908,0.0,,2.0,54.0,3.23902487754822,0.111111111938953,0.622008442878723,2.54033637046814,0.0277777779847383,0.0,,0.288675129413605,0.455341815948486,1.50166130065918,0.00321694766171277,6.125,,0.414672315120697,1.02437734603882,4.0,0.333333343267441,0.0,-0.000674050883390009,2.51999998092651,,0.0,0.333333343267441,268.0,2.0,-0.00158949161414057,1.48760330677032,0.52417004108429,399.649078369141,0.0833333358168602,3.96540641784668,0.000674050883390009,423.440002441406,0.0833333358168602,0.0,8.0,508.863311767578,-1.89821894309716e-05,4.29827976226807,0.0833333358168602,366.935913085938,60.0,,0.471404522657394,0.0,0.16666667163372,81.6880569458008,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,42.0,7.0,0.0,5.87831497192383,0.0,1.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0160375069826841,0.0,3.33073353767395,1.81689918041229,0.0,10.3599882125854,2.03560137748718,0.25,10.3323707580566,1.22431290149689,11.498556137085,7.23420429229736,12.0299997329712,0.746023893356323,9.49855613708496,0.428571432828903,4.93185186386108,0.467421740293503,1.0,,6.16618537902832,107.0,3.64626431465149,0.158754959702492,0.155150607228279,2.69067072868347,0.0731386989355087,0.0,,0.0833333358168602,0.185395404696465,1.96861410140991,0.052810862660408,8.10000038146973,,0.166773706674576,1.51341998577118,5.0,0.75,1.0,-0.0317377857863903,4.76033067703247,,0.0,0.637136876583099,351.010009765625,1.0,0.00261268648318946,3.11111116409302,0.809008300304413,497.681640625,0.0,8.36400413513184,0.00293505005538464,516.917785644531,0.348461717367172,0.0,9.0,575.552734375,-0.000115770082629751,3.79983568191528,0.102062076330185,463.306518554688,133.0,,0.20412415266037,0.0,0.0721687823534012,289.747436523438,0.433012694120407,0.0,,0.61237245798111,1.0,0.679412364959717,1
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,68.0,6.0,0.0,9.09767532348633,1.0,0.0,0.0277777779847383,0.0,3.0,0.0,0.595275402069092,0.0226804614067078,0.63245552778244,4.72455263137817,2.27924919128418,2.52506470680237,17.6833953857422,3.22158408164978,3.67871379852295,16.9928302764893,1.60436177253723,22.8739528656006,11.2591485977173,51.0499992370605,1.02977311611176,21.2652988433838,0.5,7.13022899627686,0.661624610424042,0.0,0.0,19.3249225616455,181.0,6.18328762054443,0.280906409025192,0.426767140626907,4.24269247055054,0.140148222446442,1.0,,0.394378215074539,0.534531712532043,3.19405055046082,0.423531085252762,13.0666666030884,,0.584307789802551,2.59349179267883,4.0,1.0,0.0,-0.318206131458282,6.55401659011841,,0.0,1.43630719184875,690.039978027344,2.0,0.129867836833,4.57142877578735,0.857482850551605,714.447998046875,0.0138888889923692,3.96540641784668,0.0344964899122715,777.054504394531,0.910551369190216,0.0,18.0,975.557006835938,-0.14877849817276,5.91147565841675,0.0833333358168602,925.726928710938,384.0,,1.03025674819946,1.0,0.117851130664349,807.041687011719,1.59060096740723,0.0833333358168602,,2.25120639801025,2.0,3.15562224388123,0
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,36.0,1.0,0.0,7.15088891983032,6.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,4.26478433609009,3.4082727432251,0.0,10.7744693756104,2.86622858047485,0.755928933620453,9.33209228515625,1.63239216804504,9.66418361663818,7.81999111175537,17.0699996948242,0.977498888969421,7.33209180831909,0.5,4.77005577087402,0.566196084022522,0.0,0.0,6.33209180831909,111.0,3.59673547744751,0.311972737312317,0.102062076330185,1.88502776622772,0.150515511631966,0.0,0.0,0.144337564706802,0.0721687823534012,1.15613925457001,0.121041655540466,10.0,0.0,0.0510310381650925,0.692513883113861,0.0,1.0,0.0,-0.0234891343861818,7.11111116409302,1.0,0.0,0.40129292011261,639.010009765625,2.0,-0.0351925380527973,9.14285755157471,0.85175895690918,412.594848632812,0.0,7.47342491149902,-0.00172985868994147,392.928497314453,0.216506347060204,0.0,7.0,374.667388916016,-0.000106062878330704,2.00414514541626,0.0,302.905303955078,158.0,0.0,0.40824830532074,1.0,0.0,249.67350769043,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,40.0,6.0,0.0,5.18736553192139,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0243879016488791,0.0,2.76034951210022,1.15470051765442,0.333333343267441,10.8620319366455,1.75689303874969,0.63245552778244,9.914155960083,1.13289678096771,12.4959411621094,6.69023466110229,12.0299997329712,0.616555273532867,10.4959411621094,0.5,4.3256983757019,0.365979224443436,0.0,0.0,4.74797058105469,77.0,3.53414583206177,0.128385365009308,0.252297669649124,2.7127788066864,0.0277777779847383,0.0,0.0,0.146327406167984,0.229483023285866,1.73736357688904,0.116166800260544,7.11111116409302,,0.182033777236938,1.37377345561981,4.0,1.0,0.0,-0.0490492470562458,3.23966932296753,,0.0,0.686886727809906,217.020004272461,0.0,-0.00414477195590734,2.0,0.861812114715576,379.875885009766,0.0,3.30192732810974,-0.00657655717805028,404.299652099609,0.117851130664349,0.0,9.0,478.451812744141,-0.0302154868841171,5.65685415267944,0.0833333358168602,363.579742431641,90.0,,0.492799282073975,0.0,0.142258897423744,143.838577270508,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,30.0,0.0,0.0,6.3969612121582,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.02333450317383,2.07099652290344,0.0,9.77446937561035,2.49137377738953,0.0,8.33209228515625,1.51166725158691,7.33209180831909,6.94974756240845,20.2299995422363,0.892133474349976,6.33209180831909,0.5,4.41421365737915,0.505833625793457,0.0,0.0,5.33209180831909,96.0,2.76776695251465,0.269290059804916,0.0,1.70710682868958,0.127916812896729,0.0,0.0,0.0,0.0,1.03033006191254,0.0834003686904907,9.0,1.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0336307436227798,8.0,0.0,0.0,0.338388353586197,604.010009765625,2.0,-0.00744553282856941,8.0,0.816318571567535,358.569061279297,0.0,9.33325862884521,-0.000603174732532352,334.787200927734,0.176776692271233,0.0,6.0,295.125946044922,-2.04328189283842e-05,0.0,0.0,247.241943359375,120.0,0.0,0.0,0.0,0.0,196.14469909668,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,58.0,4.0,2.0,5.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,3.11790370941162,0.0,1.0,16.8661212921143,2.15514636039734,0.0,13.9115409851074,1.35291695594788,23.4176731109619,9.19023418426514,23.7900009155273,0.827804267406464,19.8230819702148,0.400000005960464,5.55386018753052,0.443978548049927,0.0,,19.7346210479736,98.0,5.42530345916748,0.137510716915131,0.468372404575348,3.5458288192749,0.0508640855550766,0.0,,0.278477877378464,0.539842069149017,2.83642506599426,0.36079615354538,10.0833330154419,,0.466640889644623,1.9884181022644,4.0,0.666666686534882,0.0,-0.192348569631577,3.80622839927673,,0.0134987309575081,0.779862940311432,124.040000915527,1.0,0.0727537870407104,2.49307489395142,0.665699541568756,447.053955078125,0.0517628118395805,5.08567523956299,0.00242996960878372,503.501495361328,0.397313922643661,0.0,16.0,657.094848632812,-0.1904137134552,5.67623996734619,0.0833333358168602,583.2236328125,185.0,,1.65054321289062,0.0,0.100592233240604,372.110565185547,2.20162796974182,0.41247895359993,,3.45790696144104,2.0,4.35043954849243,0
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,44.0,4.0,2.0,6.72361469268799,2.0,2.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.039283711463213,0.0,3.94268751144409,3.86195755004883,0.5,10.0,2.52705764770508,1.41421353816986,10.0,1.8078898191452,12.0,7.39734125137329,0.0,1.06949031352997,11.0,0.5,4.86370325088501,0.701020896434784,0.0,,7.0,90.0,3.71515321731567,0.310875236988068,0.489636152982712,3.04611206054688,0.126679942011833,0.0,,0.235702261328697,0.551917433738708,2.14388990402222,0.0024793182965368,8.10000038146973,,0.542579114437103,1.59341299533844,4.0,1.0,0.0,-0.000390237284591421,4.0,,0.0,0.745812296867371,486.0,2.0,-0.000219105917494744,2.28571438789368,0.835005283355713,543.285034179688,0.0,6.60350227355957,-0.00111130869481713,579.951843261719,0.353553384542465,0.0,11.0,694.975219726562,0.000260961998719722,7.41257619857788,0.0833333358168602,588.495788574219,121.0,,0.40824830532074,0.0,0.117851130664349,336.254516601562,0.932625710964203,0.0,,1.22850155830383,2.0,1.35230541229248,0
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,42.0,6.0,0.0,6.6337308883667,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0818317085504532,0.0,3.43887400627136,0.0,1.65096366405487,32.1382598876953,2.8092668056488,0.0,14.8552122116089,1.85577392578125,23.7104244232178,6.85337114334106,0.0,0.99654233455658,29.4231777191162,0.400000005960464,4.19837713241577,0.642360031604767,0.0,0.0,17.5679664611816,67.0,3.87279200553894,0.21723484992981,0.940058887004852,2.86036610603333,0.0309294778853655,0.0,0.0,0.516309082508087,0.854308247566223,1.81676292419434,0.0826748162508011,7.11111116409302,0.0,1.04668736457825,1.33160018920898,3.0,0.666666686534882,0.0,-0.0155770406126976,2.72222232818604,0.0,0.0,0.504473328590393,72.0299987792969,0.0,-0.0213967654854059,1.70414197444916,0.553856492042542,593.140625,0.107142858207226,1.65096366405487,-0.00940181501209736,647.274169921875,0.0680413842201233,0.0,10.0,804.811279296875,-0.0114173162728548,5.85380077362061,0.0680413842201233,608.571533203125,84.0,,0.760079681873322,0.0,0.20412415266037,211.006469726562,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,48.0,6.0,0.0,7.24817848205566,0.0,2.0,0.0320750139653683,0.0,2.0,0.0,0.25,0.0143443830311298,0.0,4.18095970153809,3.93623065948486,0.0,11.3599882125854,2.50783920288086,0.666666686534882,11.498556137085,1.88478338718414,13.664740562439,8.10444831848145,3.24000000953674,1.22756779193878,13.3323707580566,0.5,5.380539894104,0.574675142765045,0.0,0.0,10.1661853790283,101.0,3.97466635704041,0.220677733421326,0.544181823730469,3.36525130271912,0.110844880342484,0.0,1.0,0.186338990926743,0.746198892593384,2.5609130859375,0.0776544511318207,9.09090900421143,,0.55903959274292,1.58377695083618,5.0,1.0,0.0,-0.0440445952117443,4.79289960861206,,0.0,0.686886727809906,566.010009765625,4.0,-0.00365963554941118,2.5,0.791617155075073,606.977294921875,0.0372678004205227,8.56995296478271,0.00728225754573941,650.386352539062,0.402368932962418,0.0,13.0,780.302124023438,0.00150726619176567,4.02643537521362,0.102062076330185,718.714538574219,158.0,,0.333333343267441,0.0,0.0589255653321743,477.829650878906,1.04044008255005,0.0833333358168602,,1.62377345561981,1.0,1.54044008255005,0
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,34.0,6.0,0.0,4.88675117492676,0.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0160375069826841,0.0,2.66068363189697,1.34123075008392,0.0,8.35998821258545,1.61602544784546,0.5,8.33237075805664,1.06246423721313,9.33237075805664,5.81999111175537,12.0299997329712,0.604819536209106,7.33237028121948,0.400000005960464,3.9318516254425,0.344230681657791,0.0,,3.16618514060974,60.0,2.91228413581848,0.087630569934845,0.179558381438255,2.30209517478943,0.0320750139653683,0.0,,0.0833333358168602,0.179558381438255,1.59538793563843,0.0523485392332077,6.125,,0.119705587625504,1.10517168045044,5.0,0.666666686534882,0.0,-0.0301160998642445,3.11111116409302,,0.0,0.348461717367172,233.009994506836,0.0,0.00124404509551823,1.79999995231628,0.84348326921463,367.6083984375,0.0,6.08364343643188,0.00247051776386797,382.603088378906,0.144337564706802,0.0,7.0,429.981048583984,0.000219821071368642,3.04182171821594,0.102062076330185,310.384857177734,64.0,,0.20412415266037,0.0,0.0721687823534012,113.60391998291,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,26.0,2.0,0.0,4.52360343933105,1.0,1.0,0.0,0.25,2.0,0.0,0.25,0.0,0.0,2.11535501480103,1.0,0.5,8.54893779754639,1.58080685138702,2.30940103530884,6.66418409347534,0.497890949249268,8.32836818695068,5.86180734634399,34.1399993896484,0.350577056407928,4.66418409347534,0.5,3.12589764595032,0.0,0.0,0.0,5.43865299224854,38.0,3.02339601516724,0.0,0.144337564706802,0.942809045314789,0.0,0.0,0.0,0.288675129413605,0.203263133764267,0.942809045314789,0.254677981138229,7.0,0.0,0.0294627826660872,0.0,0.0,1.0,0.0,-0.0295709408819675,3.06122446060181,2.0,0.0,0.0,154.020004272461,2.0,-0.0769086703658104,6.0,0.652755260467529,206.188735961914,0.0,0.0,-0.0708061456680298,195.420120239258,0.0,0.0,4.0,202.219284057617,0.0499467551708221,2.0,0.0,112.868125915527,48.0,0.0,0.81649661064148,2.0,0.0,84.0774383544922,0.471404522657394,0.0,0.0,0.942809045314789,0.0,0.235702261328697,0
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,46.0,6.0,0.0,5.15046167373657,0.0,0.0,0.0277777779847383,0.5,0.0,0.0,0.0,0.0284601077437401,0.0,2.69879746437073,0.0,0.333333343267441,12.2689142227173,1.8486419916153,0.0,11.439302444458,1.10390663146973,15.1033935546875,7.56047773361206,60.1599998474121,0.596037983894348,12.9931087493896,0.5,4.69837713241577,0.369146585464478,0.0,,7.66073846817017,88.0,4.26396894454956,0.127193048596382,0.301068603992462,3.00332260131836,0.0202860198915005,0.0,,0.208028450608253,0.25062695145607,1.95252978801727,0.0728546679019928,8.10000038146973,,0.225434228777885,1.44913530349731,4.0,1.0,0.0,-0.00299472757615149,3.40828394889832,,0.0,0.919957399368286,166.039993286133,0.0,-0.0114830313250422,2.28571438789368,0.562451958656311,397.485626220703,0.0124225998297334,3.30192732810974,-0.00538881402462721,433.122100830078,0.19245009124279,1.0,11.0,532.588928222656,-0.0185370221734047,5.65685415267944,0.0833333358168602,411.584991455078,120.0,,0.788675129413605,0.0,0.131445854902267,182.236968994141,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,22.0,0.0,0.0,5.11288404464722,4.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.11535501480103,1.91925978660583,0.0,7.35998821258545,1.84933531284332,0.0,6.16618537902832,1.05767750740051,5.16618537902832,5.5355339050293,26.0200004577637,0.571114242076874,4.16618537902832,0.5,3.41421365737915,0.278838753700256,0.0,0.0,3.16618514060974,54.0,2.06066012382507,0.102062076330185,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0296331718564034,7.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0120891109108925,6.0,0.0,0.0,0.176776692271233,399.010009765625,2.0,-0.00252518872730434,6.0,0.73278671503067,266.808227539062,0.0,5.67623996734619,-0.000196016044355929,240.595443725586,0.0,1.0,4.0,199.819686889648,-6.19201682638959e-06,0.0,0.0,153.058120727539,56.0,0.0,0.0,0.0,0.0,105.439064025879,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,126.0,2.0,1.0,14.3217172622681,7.0,7.0,0.136082768440247,0.5,3.0,0.0,1.04277527332306,0.45179671049118,0.0,8.81054210662842,9.1124792098999,2.40685200691223,23.5489387512207,8.77551078796387,4.10960149765015,24.6641845703125,7.42953157424927,40.4386520385742,16.1733627319336,37.2999992370605,5.86364459991455,47.9925537109375,0.5,10.2506017684937,4.3814902305603,2.0,0.0,41.9925537109375,352.0,10.4234132766724,3.38740253448486,5.25473880767822,9.25158786773682,2.14462399482727,2.0,0.0,2.49027132987976,8.56502246856689,7.23648548126221,0.194829627871513,16.84375,1.0,11.2857599258423,5.7530345916748,0.0,1.0,2.0,-0.0969144254922867,5.52268266677856,1.0,0.364250779151917,4.46832084655762,2454.02001953125,3.0,0.0143301393836737,2.51239681243896,0.711322665214539,1986.7763671875,0.623733997344971,10.9977159500122,-0.00477427337318659,2449.72509765625,3.14135909080505,0.0,46.0,3851.10546875,-0.0197735857218504,12.8106775283813,0.158069118857384,4209.3828125,926.0,0.0,2.98756384849548,2.0,0.54302453994751,3418.43774414062,7.19423627853394,1.09257674217224,0.0,11.3045988082886,0.0,15.7465448379517,1
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,60.0,6.0,0.0,8.4300012588501,0.0,0.0,0.015625,0.333333343267441,0.0,0.0,0.0,0.0848437622189522,0.0,4.21500062942505,0.0,9.1254653930664,44.3999519348145,3.46500039100647,0.0,20.471134185791,3.00033211708069,34.942268371582,9.46410179138184,40.4599990844727,1.44122493267059,67.7189712524414,0.200000002980232,5.46410179138184,0.720612466335297,0.0,0.0,47.624584197998,102.0,5.154700756073,0.313431233167648,1.94658207893372,4.97606754302979,0.0792395025491714,0.0,0.0,0.678750097751617,2.28286099433899,2.87293410301208,0.26345294713974,10.0833330154419,2.0,2.75499200820923,1.65868926048279,0.0,0.25,0.0,-0.0026102380361408,3.3950617313385,0.0,0.0,0.829344630241394,64.0599975585938,0.0,-0.131546303629875,1.5625,0.39941480755806,879.179260253906,0.316958010196686,0.0,-0.06011813133955,1014.87487792969,0.222222223877907,0.0,21.0,1413.4326171875,-0.000180177419679239,0.0,0.0370370373129845,1369.78271484375,174.0,,1.15470051765442,0.0,0.222222223877907,663.156982421875,3.64273452758789,0.666666686534882,0.0,4.97606754302979,6.0,7.01965713500977,0
+InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,64.0,0.0,0.0,10.9222850799561,5.0,4.0,0.0320750139653683,0.0,3.0,0.0,0.75,0.0226804614067078,0.0,6.38555717468262,7.08230113983154,0.0,23.0727424621582,5.3569188117981,0.75,14.664740562439,4.84381055831909,18.6647415161133,10.4413108825684,0.0,2.84803986549377,19.3323707580566,0.999000012874603,6.76027870178223,1.33316838741302,0.0,0.0,15.3323707580566,-2064771072.0,5.26882028579712,0.658594012260437,2.84441614151001,4.69643259048462,0.354050278663635,0.0,0.0,1.11785113811493,3.69258403778076,3.18664884567261,0.111471682786942,15.0,0.0,1.87026572227478,2.00621938705444,5.0,999.0009765625,0.0,-0.0701149702072144,7.30246925354004,0.0,0.176776692271233,0.98559856414795,1086.02001953125,7.0,0.000750403909478337,4.16528940200806,,916.628662109375,0.0,12.7214765548706,0.0113037824630737,1000.74603271484,0.594861328601837,0.0,19.0,1287.19946289062,0.00216251704841852,4.73470640182495,0.102062076330185,1229.67822265625,14000000000.0,,0.9112309217453,0.0,0.0721687823534012,915.294860839844,2.28791379928589,0.0,0.0,3.22024416923523,1.0,2.34079647064209,0
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,38.0,2.0,0.0,4.43072128295898,3.0,3.0,0.302749425172806,0.0,0.0,0.0,0.0,0.314269691705704,0.0,3.13299322128296,0.0,0.5,7.0,2.71811199188232,0.0,8.0,2.16918921470642,11.0,4.69023466110229,0.0,1.7165778875351,2.0,0.333333343267441,3.44948983192444,0.827721059322357,2.0,0.0,0.0,40.0,3.1224536895752,0.235702261328697,0.620602428913116,2.63299322128296,0.0,2.0,0.0,0.333333343267441,0.877664387226105,2.17429327964783,0.00297404243610799,3.9375,0.0,0.510688245296478,1.16666662693024,0.0,0.5,0.0,0.00018538095173426,1.23966944217682,0.0,0.0,0.353553384542465,282.0,0.0,-0.00139288359787315,0.489795923233032,0.447227895259857,382.605682373047,0.0,5.29611921310425,-0.000279518630122766,444.955505371094,0.0,0.0,2.0,598.815124511719,0.0,7.57858276367188,0.416666656732559,99.3172607421875,36.0,0.0,0.40824830532074,0.0,0.471404522657394,0.0,0.813052535057068,0.0,0.0,1.20412409305573,0.0,0.766032338142395,0
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,64.0,6.0,0.0,8.82332038879395,1.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.043919637799263,0.5,4.65366125106812,1.19389832019806,1.98270320892334,23.6216793060303,3.477290391922,2.49915194511414,17.2803840637207,1.60915231704712,24.7814311981201,10.5520420074463,41.8199996948242,1.07780790328979,20.3983058929443,0.5,6.57538747787476,0.538180232048035,0.0,0.0,20.8851184844971,176.0,6.10822629928589,0.276656687259674,0.483002573251724,3.65447378158569,0.0939000621438026,1.0,0.0,0.540044903755188,0.584433495998383,3.24380040168762,0.300720065832138,12.0714282989502,1.0,0.464042842388153,1.84395241737366,4.0,1.0,0.0,-0.249794781208038,5.77777767181396,0.0,0.0,1.24631714820862,494.040008544922,2.0,0.169149279594421,4.88888883590698,0.913740158081055,717.239807128906,0.0,3.53277564048767,-0.0679980739951134,773.147521972656,0.556294977664948,0.0,15.0,946.474548339844,0.0127077400684357,5.98511123657227,0.0833333358168602,800.034729003906,335.0,1.0,1.18972265720367,1.0,0.142258897423744,653.271606445312,1.31986618041992,0.0,1.0,2.30465960502625,2.0,2.19481444358826,0
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,16.0,0.0,0.0,3.31649661064148,0.0,0.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.5,1.31649661064148,0.0,0.0,6.54893827438354,0.695705771446228,1.41421353816986,4.99627590179443,0.287457466125488,5.43865299224854,4.28445720672607,26.2999992370605,0.0,2.33209204673767,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.0833333358168602,0.81649661064148,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.279182076454163,5.0,0.0,0.0,0.0,0.0,0.5,1.0,-0.17918872833252,2.25,1.0,0.0,0.0,80.0199966430664,1.0,0.0687391087412834,4.0,0.609928071498871,96.6699295043945,0.0,0.0,-0.0291414204984903,82.7786712646484,0.0,0.0,2.0,73.9076538085938,0.0,0.0,0.0,32.7976722717285,18.0,0.0,0.40824830532074,1.0,0.0,0.0,0.40824830532074,0.0,1.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,48.0,3.0,3.0,6.6019139289856,0.0,0.0,0.020833333954215,0.0,3.0,0.0,0.766309440135956,0.0718169510364532,0.0,3.38429045677185,2.18224716186523,3.96540641784668,10.7744693756104,2.67296552658081,5.7439980506897,10.3320922851562,1.9035667181015,14.6641836166382,7.72361469268799,20.2299995422363,0.936448574066162,15.3283681869507,0.400000005960464,4.6258978843689,0.546936571598053,0.0,,6.66418409347534,76.0,4.25015163421631,0.203934460878372,1.00749111175537,3.70183181762695,0.0394672341644764,0.0,,0.469576835632324,0.985879242420197,2.08798956871033,0.0553658790886402,8.10000038146973,,1.11300384998322,1.34559619426727,2.0,0.666666686534882,0.0,-0.0235875025391579,2.93877553939819,,0.0,0.636894524097443,394.010009765625,3.0,0.00337889976799488,1.55017304420471,0.492135286331177,540.327697753906,0.13239449262619,1.0,-0.00384702370502055,596.320495605469,0.16666667163372,0.0,14.0,787.4267578125,-0.00465891277417541,4.29827976226807,0.0555555559694767,686.011596679688,109.0,,0.856304705142975,0.0,0.222222223877907,262.988006591797,2.34109139442444,0.383276641368866,,2.75576376914978,4.0,3.51055836677551,0
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,1.0,20.0,0.0,0.0,3.80902099609375,2.0,1.0,0.0,0.0,1.0,0.0,0.25,0.0,0.0,1.88602602481842,2.14913988113403,0.0,6.77446889877319,1.25726962089539,1.15470051765442,5.33209180831909,0.413262367248535,5.66418409347534,4.99156379699707,20.2299995422363,0.170555755496025,3.33209204673767,0.5,2.77005553245544,0.0,0.0,0.0,2.33209204673767,31.0,2.18252205848694,0.0,0.0912870913743973,0.866025388240814,0.0,1.0,0.0,0.182574182748795,0.0527046285569668,0.577350258827209,0.096297264099121,6.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0196815580129623,3.20000004768372,0.0,0.0,0.0,139.009994506836,1.0,-0.0427490584552288,5.33333349227905,0.509766697883606,175.262023925781,0.0,1.0,0.0116288773715496,159.869140625,0.0,0.0,3.0,145.18083190918,0.00265310751274228,1.41421353816986,0.0,79.3972930908203,32.0,0.0,0.40824830532074,0.0,0.0,40.8301239013672,0.288675129413605,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,20.0,0.0,0.0,4.27005577087402,1.0,1.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,2.26174092292786,2.14913988113403,0.0,6.77446889877319,1.52161490917206,1.41421353816986,5.33209180831909,0.876258373260498,5.33209180831909,4.99156379699707,17.0699996948242,0.096225045621395,4.66418409347534,0.5,2.80806040763855,0.0,1.0,0.0,1.33209192752838,29.0,1.92166829109192,0.0,0.331927299499512,1.39384686946869,0.0,1.0,0.0,0.235702261328697,0.096225045621395,0.288675129413605,0.130912289023399,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0452584512531757,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0154173374176025,3.0,0.473780661821365,192.821578979492,0.0,0.5,-0.00464056432247162,177.770446777344,0.0,0.0,4.0,163.689727783203,-0.000139789131935686,2.0,0.0,100.033668518066,31.0,0.0,0.288675129413605,0.0,0.0,18.7549419403076,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,90.0,5.0,1.0,10.6138029098511,2.0,2.0,0.0654083490371704,0.142857149243355,2.0,0.333333343267441,0.25,0.114277958869934,0.0,6.09103918075562,2.98093318939209,2.94168281555176,20.6289024353027,4.72973823547363,3.26598644256592,21.076473236084,3.27039837837219,28.9346904754639,13.1209554672241,77.2300033569336,2.49168848991394,31.3496513366699,0.5,8.63022899627686,1.42127394676208,0.0,,29.8476505279541,279.0,7.53480291366577,0.754258751869202,1.30808699131012,6.30224084854126,0.32911878824234,2.0,,0.668660879135132,2.06618690490723,5.36687803268433,0.26007816195488,14.4099721908569,,2.28798365592957,3.69942998886108,5.0,1.0,1.0,-0.158165335655212,6.43787002563477,,0.0,2.19055509567261,990.049987792969,4.0,0.0437495745718479,3.32179927825928,0.94087940454483,1110.07092285156,0.135838285088539,6.97049140930176,0.0449223928153515,1285.29052734375,1.36769187450409,0.0,28.0,1757.34606933594,-0.114078253507614,9.5262804031372,0.157617628574371,1783.37622070312,596.0,,1.145756483078,1.0,0.241395398974419,1480.482421875,2.80392289161682,0.317509919404984,,4.99121141433716,1.0,6.55738353729248,0
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,36.0,6.0,0.0,4.1258978843689,0.0,0.0,0.0277777779847383,0.200000002980232,0.0,0.0,0.0,0.0226804614067078,0.0,2.2296154499054,0.0,0.333333343267441,9.54893779754639,1.47140455245972,0.0,8.66418361663818,0.823732376098633,11.3283681869507,5.98312759399414,34.1399993896484,0.439643979072571,8.32836818695068,0.400000005960464,3.78769373893738,0.273011863231659,4.0,,2.66418385505676,58.0,3.3650438785553,0.0453609228134155,0.157134845852852,2.30453038215637,0.0,0.0,,0.136082768440247,0.123928338289261,1.4267463684082,0.250457733869553,6.125,,0.122796855866909,1.30473780632019,0.0,0.666666686534882,0.0,-0.0724458023905754,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.0126350112259388,1.79999995231628,0.359843552112579,325.779174804688,0.0,3.30192732810974,-0.0102426623925567,348.132080078125,0.0,1.0,7.0,408.580535888672,-0.112593859434128,5.65685415267944,0.0833333358168602,264.953247070312,62.0,,0.577350258827209,2.0,0.16666667163372,60.876350402832,0.81649661064148,0.0,,0.760079681873322,0.0,1.13807117938995,0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,22.0,2.0,0.0,4.7232346534729,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.67316436767578,1.91925978660583,0.0,7.77446889877319,1.39193475246429,0.0,6.33209180831909,0.698135018348694,5.33209180831909,5.5355339050293,20.2299995422363,0.359053403139114,4.33209180831909,0.5,3.41421365737915,0.170555755496025,2.0,0.0,3.33209204673767,54.0,2.06066012382507,0.0527046285569668,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0898816660046577,7.0,1.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0312512777745724,6.0,0.0,0.0,0.176776692271233,282.010009765625,2.0,-0.0216246005147696,6.0,0.871453404426575,251.791549682617,0.0,5.67623996734619,0.00188035704195499,227.925369262695,0.0,0.0,4.0,188.574081420898,0.0119093786925077,0.0,0.0,142.990936279297,56.0,0.0,0.0,0.0,0.0,96.9955673217773,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,82.0,6.0,0.0,14.3969869613647,0.0,3.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.0655177310109138,0.0,11.1060810089111,2.60468912124634,0.333333343267441,51.2953643798828,11.2886247634888,0.478091448545456,42.2656745910645,9.15103435516357,58.8993225097656,13.4328746795654,110.959999084473,8.21018314361572,49.6327514648438,0.454545468091965,8.59346580505371,5.11293649673462,0.0,0.0,46.1238098144531,307.0,7.32878637313843,4.05038070678711,3.89029359817505,5.23523759841919,2.44117069244385,0.0,0.0,2.58399653434753,6.37894535064697,4.01741123199463,0.341792225837708,16.0555553436279,,5.63368225097656,2.57637596130371,4.0,0.833333313465118,0.0,-0.258440911769867,8.22684288024902,,0.335410207509995,1.54124927520752,850.070007324219,4.0,0.201358571648598,6.14400005340576,0.681429505348206,1418.84057617188,0.0,5.32517290115356,-0.194342568516731,1551.7314453125,0.836242616176605,0.0,22.0,1910.88977050781,0.0954204350709915,5.51069116592407,0.0833333358168602,1798.82666015625,708.0,,1.41957592964172,0.0,0.142258897423744,1452.2431640625,2.27692127227783,0.0,,3.26561498641968,2.0,2.90467572212219,0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,30.0,6.0,0.0,3.83396482467651,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0143443830311298,0.0,2.13429045677185,0.0,0.0,7.77446889877319,1.33554911613464,0.0,7.33209180831909,0.756193578243256,8.66418361663818,5.11288404464722,20.2299995422363,0.427994102239609,5.66418409347534,0.25,3.3938467502594,0.242140486836433,0.0,,1.33209192752838,45.0,2.74318218231201,0.0286887660622597,0.086066298186779,1.89384686946869,0.0,0.0,,0.0745356008410454,0.0745356008410454,1.30671286582947,0.0549920089542866,5.14285707473755,,0.0573775321245193,0.901047587394714,5.0,0.333333343267441,0.0,-0.0175801925361156,2.34375,,0.0,0.20412415266037,127.01000213623,0.0,-0.00918847601860762,1.5,0.456960737705231,270.770050048828,0.0,6.08364343643188,-0.000699272553902119,280.435668945312,0.0,0.0,5.0,309.035888671875,-2.80631793430075e-05,3.04182171821594,0.102062076330185,183.180419921875,42.0,,0.288675129413605,0.0,0.102062076330185,28.9534301757812,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0
+InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.0,68.0,3.0,2.0,11.2147979736328,4.0,4.0,0.0,0.0,4.0,0.0,1.57018625736237,0.0,0.0,6.02148389816284,8.21028804779053,0.25,16.7744693756104,4.9705982208252,2.80009412765503,15.3320922851562,2.67428755760193,19.9962768554688,12.6044483184814,20.2299995422363,1.40342795848846,16.6641845703125,0.454545468091965,7.371009349823,0.717503070831299,3.0,0.0,13.3320922851562,254.0,6.83991765975952,0.61377340555191,1.11366438865662,3.98598146438599,0.223943501710892,0.0,0.0,1.07542383670807,0.893750965595245,2.12475252151489,0.0848287791013718,16.0,1.0,0.51108193397522,1.21653461456299,0.0,0.833333313465118,1.0,-0.022271515801549,8.14404392242432,0.0,0.0912870913743973,1.12832462787628,1441.01000976562,4.0,-0.0212020892649889,9.953125,0.811188697814941,919.804077148438,0.0,7.21301317214966,-0.00853828620165586,943.68994140625,0.456948459148407,0.0,16.0,1091.09545898438,0.0061208033002913,4.95931768417358,0.0,925.209045410156,562.0,0.0,1.90403020381927,2.0,0.0,787.005798339844,2.15403032302856,0.0,0.0,1.84424364566803,0.0,1.09887707233429,1
+InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,86.0,5.0,1.0,,3.0,5.0,,1.5,0.0,0.0,0.0,,0.0,,0.0,0.25,25.8111476898193,,0.0,27.8375396728516,,32.1578102111816,,55.0900001525879,,28.274356842041,0.444444447755814,,,0.0,0.0,24.3286151885986,255.0,,,,,,1.0,0.0,,,,0.350620776414871,13.4320983886719,,,,5.0,0.800000011920929,0.0,-0.186299592256546,5.76000022888184,,,,884.049987792969,3.0,0.0318580716848373,4.0,0.724319577217102,,,14.5337781906128,-0.125697672367096,,,0.0,22.0,,0.197771072387695,7.61336517333984,,,544.0,,,0.0,,,,,,,1.0,,0
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,22.0,0.0,2.0,4.41421365737915,0.0,0.0,0.0,0.0,2.0,0.0,2.28942847251892,0.0,0.0,1.95710682868958,0.0,1.0,6.0,1.56066012382507,5.65685415267944,5.0,0.728553414344788,6.0,5.154700756073,0.0,0.0,4.0,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.603553414344788,1.33333337306976,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.00322314188815653,6.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.000661304569803178,2.22222232818604,0.0,0.0,0.0,195.0,2.0,-0.00161157094407827,3.0,0.600204646587372,265.777587890625,0.125,0.0,0.000661304569803178,249.354232788086,0.0,0.0,4.0,258.468414306641,0.0,0.0,0.0,142.002975463867,29.0,0.0,0.666666686534882,2.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,2
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,26.0,0.0,0.0,3.8998122215271,1.0,2.0,0.0589255653321743,0.0,1.0,0.0,0.0,0.0,0.0,2.20517730712891,0.81649661064148,0.0,7.13445711135864,1.62030005455017,1.0,6.99655437469482,0.901708245277405,8.21792888641357,4.40577745437622,26.0300006866455,0.495812296867371,2.33209204673767,0.333333343267441,2.8938467502594,0.117851130664349,0.0,0.0,0.0,29.0,2.38962864875793,0.0,0.227670907974243,1.64384686946869,0.0,1.0,0.0,0.20412415266037,0.176776692271233,1.12993609905243,0.239799708127975,4.16666650772095,0.0,0.0,0.288675129413605,0.0,0.5,0.0,-0.177006289362907,1.63265311717987,0.0,0.0,0.0,195.020004272461,2.0,0.0592698305845261,0.979591846466064,0.524207830429077,207.107940673828,0.0,0.5,-0.00216339901089668,214.032730102539,0.0,0.0,2.0,240.170623779297,0.0,1.41421353816986,0.144337564706802,58.1336135864258,26.0,0.0,0.288675129413605,0.0,0.0,0.0,0.40824830532074,0.0,1.0,0.433012694120407,0.0,0.0,0
+InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0,84.0,5.0,1.0,12.1161212921143,1.0,4.0,0.020833333954215,0.0,4.0,0.0,0.773526012897491,0.0402469076216221,0.0,6.24940156936646,4.28463840484619,3.53277564048767,22.4578647613525,4.05671739578247,3.97737908363342,21.989107131958,2.75565338134766,25.6570148468018,14.0875759124756,48.9500007629395,1.8116819858551,30.3721370697021,0.5,9.26107978820801,1.16205608844757,0.0,0.0,29.649133682251,347.0,6.94907760620117,0.621584832668304,0.612214744091034,5.71924829483032,0.338327020406723,0.0,0.0,0.28673329949379,0.859746098518372,4.56478214263916,0.708250761032104,17.0526313781738,,0.95635324716568,3.42327094078064,2.0,1.0,0.0,-0.404155343770981,9.83364868164062,,0.0,2.07142686843872,1422.05004882812,3.0,-0.0678271874785423,5.47919130325317,0.865444719791412,978.4990234375,0.0240562614053488,5.32817316055298,0.195240318775177,1075.9560546875,1.32377338409424,0.0,26.0,1364.93688964844,-0.0913306251168251,7.54479265213013,0.0555555559694767,1439.69506835938,806.0,,0.673540234565735,0.0,0.157134845852852,1240.61547851562,1.85495853424072,0.136082768440247,,3.24797606468201,4.0,4.310142993927,0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,50.0,5.0,1.0,5.55870962142944,0.0,0.0,0.0277777779847383,0.650697648525238,0.0,0.0,0.0,0.0284601077437401,0.0,2.93449974060059,0.0,0.333333343267441,13.6833953857422,1.96649312973022,0.0,12.6052093505859,1.23998939990997,16.1031150817871,8.26758480072021,51.2099990844727,0.674605369567871,15.3249225616455,0.428571432828903,5.23638200759888,0.408430278301239,1.0,,10.1587371826172,113.0,4.43307065963745,0.167441725730896,0.340352326631546,3.41157078742981,0.047724973410368,0.0,,0.208028450608253,0.295987874269485,2.26314687728882,0.194561034440994,9.09090900421143,,0.248114690184593,1.55943465232849,4.0,0.75,1.0,-0.0550956837832928,4.13265323638916,,0.0,1.06115663051605,146.039993286133,0.0,-0.0229310318827629,2.5,0.707450389862061,428.495727539062,0.0124225998297334,4.88359355926514,0.00309319095686078,472.4013671875,0.582466721534729,0.0,13.0,582.686279296875,0.0194506403058767,6.59753942489624,0.0833333358168602,482.127716064453,162.0,,0.70412415266037,0.0,0.107038088142872,244.188049316406,1.53323936462402,0.16666667163372,,1.58155786991119,2.0,1.48758697509766,0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,34.0,5.0,1.0,5.09385824203491,1.0,1.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0226804614067078,0.0,2.97134375572205,2.00414514541626,0.0,8.0,1.83915197849274,0.5,8.0,1.25107300281525,9.0,5.81999111175537,0.0,0.713712811470032,7.0,0.400000005960464,3.9318516254425,0.407100260257721,0.0,,3.0,60.0,2.91228413581848,0.123928338289261,0.253933906555176,2.30209517478943,0.0453609228134155,0.0,,0.117851130664349,0.253933906555176,1.59538793563843,0.00121357454918325,6.125,,0.169289261102676,1.10517168045044,5.0,0.666666686534882,0.0,-0.000279268540907651,3.11111116409302,,0.0,0.348461717367172,268.0,1.0,-0.000278649618849158,1.79999995231628,0.843566119670868,380.579162597656,0.0,7.73231601715088,-4.63812102680095e-05,395.764465332031,0.144337564706802,,7.0,444.308013916016,-2.44767352342024e-06,3.96540641784668,0.102062076330185,321.839263916016,64.0,,0.20412415266037,0.0,0.0721687823534012,118.681030273438,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,22.0,2.0,0.0,4.7232346534729,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.67316436767578,1.91925978660583,0.0,7.77446889877319,1.39193475246429,0.0,6.33209180831909,0.698135018348694,5.33209180831909,5.5355339050293,20.2299995422363,0.359053403139114,4.33209180831909,0.5,3.41421365737915,0.170555755496025,2.0,0.0,3.33209204673767,54.0,2.06066012382507,0.0527046285569668,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0898816660046577,7.0,1.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0312512777745724,6.0,0.0,0.0,0.176776692271233,282.010009765625,2.0,-0.0216246005147696,6.0,0.871453404426575,251.791549682617,0.0,5.67623996734619,0.00188035704195499,227.925369262695,0.0,0.0,4.0,188.574081420898,0.0119093786925077,0.0,0.0,142.990936279297,56.0,0.0,0.0,0.0,0.0,96.9955673217773,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,34.0,0.0,0.0,7.04849243164062,2.0,6.0,0.079056940972805,0.0,0.0,0.0,0.0,0.0559016987681389,0.0,3.75046706199646,0.0,0.0,24.7854957580566,2.61569428443909,0.0,10.4502935409546,1.76845729351044,11.4502935409546,5.81999111175537,3.24000000953674,1.36479914188385,7.44227266311646,0.999000012874603,3.9318516254425,0.569774031639099,0.0,0.0,7.90347480773926,-1179869184.0,2.93915748596191,0.291087687015533,0.335410207509995,2.17166829109192,0.12677313387394,0.0,1.0,0.15811388194561,0.522057831287384,1.70728635787964,0.141942262649536,9.0,0.0,0.291087687015533,0.696923434734344,0.0,999.0009765625,0.0,-0.0716133192181587,4.83950614929199,0.0,0.0,0.348461717367172,369.029998779297,4.0,-0.044579342007637,2.88000011444092,,409.889038085938,0.0,7.38313722610474,0.0684031695127487,418.554473876953,0.144337564706802,0.0,5.0,471.319366455078,-0.0171613190323114,0.0,0.102062076330185,252.324783325195,8000000000.0,1.0,0.20412415266037,0.0,0.0721687823534012,174.441711425781,0.433012694120407,0.0,0.0,0.654647946357727,0.0,0.348461717367172,0
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,16.0,0.0,0.0,3.30902099609375,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65204572677612,0.5,0.0,6.13445711135864,1.0847235918045,1.0,4.49827718734741,0.34111151099205,4.8303689956665,4.28445720672607,46.25,0.0,2.719651222229,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.105409257113934,0.81649661064148,0.0,1.0,0.0,0.182574182748795,0.0,0.0,0.11703085154295,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0255871210247278,2.25,0.0,0.0,0.0,149.020004272461,2.0,-0.0567383207380772,4.0,0.762305915355682,135.562606811523,0.0,0.0,0.0238100159913301,119.192932128906,0.0,1.0,2.0,103.070640563965,0.0,1.0,0.0,42.2271041870117,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,30.0,2.0,2.0,6.154700756073,0.0,0.0,0.0,0.0,4.0,0.0,1.62865054607391,0.0,0.0,2.91068363189697,3.26598644256592,0.333333343267441,8.0,2.48803377151489,4.0,7.0,0.75,8.0,6.56891393661499,0.0,0.333333343267441,5.0,0.400000005960464,3.62589764595032,0.333333343267441,2.0,0.0,4.0,56.0,3.3650438785553,0.0,0.333333343267441,1.32136726379395,0.0,0.0,0.0,0.577350258827209,0.16666667163372,0.666666686534882,0.00670999940484762,8.0,0.0,0.333333343267441,0.666666686534882,0.0,0.666666686534882,0.0,-0.00372301391325891,3.9375,0.0,0.0,0.0,385.0,4.0,0.00121886190026999,7.19999980926514,0.707610785961151,387.452789306641,0.0,1.0,0.000971426081378013,369.910003662109,0.0,0.0,5.0,381.741851806641,-0.0045738616026938,2.82842707633972,0.0,248.440658569336,74.0,0.0,0.81649661064148,2.0,0.0,185.932998657227,0.577350258827209,0.0,0.0,0.333333343267441,0.0,0.666666686534882,0
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,48.0,6.0,0.0,6.31691455841064,0.0,0.0,0.020833333954215,0.333333343267441,0.0,0.0,0.0,0.0658794566988945,0.0,3.23580765724182,0.0,3.30192732810974,26.9744453430176,2.56943154335022,0.0,14.5676584243774,1.73962295055389,23.1353168487549,7.72361469268799,40.4599990844727,0.841646730899811,30.6225395202637,0.400000005960464,4.60906076431274,0.51725047826767,0.0,0.0,16.4316291809082,80.0,4.380539894104,0.168355166912079,0.92061972618103,3.42994904518127,0.0309523809701204,0.0,0.0,0.456426292657852,0.738453805446625,2.10210156440735,0.181664764881134,8.10000038146973,,0.889094352722168,1.57683420181274,2.0,0.666666686534882,0.0,-0.0240414384752512,2.93877553939819,,0.0,0.601579308509827,106.040000915527,0.0,-0.0577391237020493,1.75,0.579173505306244,558.199890136719,0.123809523880482,0.333333343267441,-0.0239803940057755,620.203002929688,0.111111111938953,0.0,13.0,803.541687011719,-0.0330932587385178,5.65685415267944,0.0555555559694767,656.758361816406,111.0,,0.942809045314789,0.0,0.222222223877907,259.969329833984,2.15380668640137,0.333333343267441,,2.17273211479187,4.0,3.37359476089478,0
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,44.0,5.0,1.0,6.51650762557983,0.0,1.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.0416666679084301,0.0,3.63202738761902,3.11784672737122,0.5,10.3599882125854,2.39980983734131,1.54438960552216,10.3323707580566,1.39897406101227,12.498556137085,7.39734125137329,12.0299997329712,0.959148287773132,10.3323707580566,0.5,4.8256983757019,0.535475373268127,0.0,,7.33237028121948,92.0,3.92647814750671,0.255924791097641,0.328263133764267,2.7419216632843,0.0706728920340538,0.0,,0.25,0.43341326713562,2.23016285896301,0.0506902299821377,8.10000038146973,,0.39789667725563,1.4678041934967,4.0,1.0,0.0,-0.025633567944169,4.0,,0.0,0.788948774337769,439.010009765625,3.0,-0.00412892922759056,2.65088748931885,0.818899035453796,519.255737304688,0.0,4.32963848114014,0.0080105010420084,551.062561035156,0.260110020637512,,10.0,654.420471191406,-0.00626318762078881,5.67623996734619,0.0833333358168602,529.602111816406,124.0,,0.492799282073975,0.0,0.142258897423744,322.82080078125,0.777317047119141,0.0,,1.21420383453369,2.0,1.30219197273254,0
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,70.0,0.0,0.0,11.7040605545044,8.0,10.0,0.0,0.090909093618393,2.0,0.0,0.0666666701436043,0.0,0.852802872657776,7.01516723632812,3.19239592552185,0.111111111938953,21.0978755950928,4.23136281967163,0.666666686534882,18.9925518035889,2.62245202064514,21.5414905548096,13.6399822235107,52.5999984741211,1.71209478378296,18.9925518035889,0.466666668653488,8.70190715789795,1.00230050086975,0.0,0.0,17.9925518035889,388.0,6.48636436462402,0.620345115661621,0.16666667163372,4.20679569244385,0.376150250434875,0.0,0.0,0.117851130664349,0.201184466481209,2.96697902679443,0.53695148229599,18.0,0.0,0.142258897423744,1.56472265720367,0.0,0.875,2.0,-0.333634793758392,13.4320983886719,2.0,0.0,1.01803767681122,1543.0400390625,4.0,0.117190361022949,13.2871971130371,0.50250244140625,746.705932617188,0.0,12.6958742141724,-0.0435490682721138,741.867126464844,0.657361328601837,0.0,17.0,762.90283203125,-0.00943206343799829,5.08435297012329,0.0,721.759643554688,891.0,0.0,0.577350258827209,2.0,0.0,668.157836914062,0.81649661064148,0.0,2.0,0.98559856414795,0.0,0.696923434734344,0
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,14.0,0.0,0.0,2.60153388977051,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.15432035923004,0.0,0.0,5.71997594833374,0.493004471063614,0.0,4.33237028121948,0.15811388194561,3.33237051963806,4.12132024765015,47.5800018310547,0.0353553406894207,2.33237051963806,0.5,2.41421365737915,0.0,0.0,0.0,1.35998809337616,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.231628805398941,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0080125154927373,4.0,0.0,0.0,0.0,16.0200004577637,0.0,-0.100561283528805,4.0,0.655431747436523,88.4239807128906,0.0,2.38110160827637,-0.0751581862568855,75.6592254638672,0.0,0.0,2.0,54.120532989502,0.0679175853729248,0.0,0.0,29.114709854126,20.0,0.0,0.0,0.0,0.0,10.7764472961426,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,66.0,1.0,0.0,6.75318336486816,5.0,5.0,0.232307806611061,0.0,0.0,0.0,0.0,0.503899335861206,0.0,4.86395740509033,0.0,5.29611921310425,11.7744693756104,4.70677804946899,0.0,13.3320922851562,3.94280910491943,20.6641845703125,7.42228507995605,17.0699996948242,3.64862942695618,17.3283672332764,0.400000005960464,5.32649993896484,3.05985927581787,0.0,0.0,5.66418409347534,101.0,5.2898383140564,1.95335066318512,1.51740801334381,4.69813776016235,1.23965048789978,4.0,0.0,0.764964818954468,2.68967580795288,4.19731521606445,0.117957569658756,6.50887584686279,0.0,3.83268976211548,3.73612689971924,0.0,0.666666686534882,0.0,-0.025341572239995,2.02500009536743,1.0,0.0,2.39275622367859,619.010009765625,0.0,-0.0262378212064505,0.816326558589935,0.372053116559982,735.814514160156,0.0680413842201233,4.35275268554688,-0.00696497270837426,905.466735839844,1.64162373542786,0.0,16.0,1353.38110351562,-0.000417841045418754,13.6409406661987,0.247193872928619,1026.94812011719,126.0,0.0,0.93403172492981,1.0,0.617830872535706,285.347045898438,2.16212153434753,0.19245009124279,0.0,3.5809805393219,0.0,5.53957986831665,0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,46.0,6.0,0.0,5.70700454711914,0.0,0.0,0.0277777779847383,0.5,0.0,0.0,0.0,0.043919637799263,0.0,2.97706913948059,0.0,0.5,19.6216793060303,2.17341661453247,0.0,13.2248544692993,1.25411629676819,18.6744976043701,7.56047773361206,34.1399993896484,0.774217426776886,16.5642127990723,0.400000005960464,4.69837713241577,0.444135636091232,0.0,,12.8885631561279,80.0,4.27587413787842,0.147373199462891,0.387792229652405,2.91976571083069,0.0402064956724644,0.0,,0.300785630941391,0.413243144750595,2.08652830123901,0.0840796306729317,8.10000038146973,,0.394697576761246,1.57210290431976,4.0,0.666666686534882,0.0,-0.00257960730232298,3.40828394889832,,0.0,0.603098630905151,106.040000915527,0.0,-0.00837613362818956,2.28571438789368,0.607046842575073,441.793731689453,0.0124225998297334,3.53277564048767,-0.0256409123539925,482.695373535156,0.328532844781876,0.0,11.0,590.271484375,-0.0334631837904453,5.11154460906982,0.0833333358168602,457.109893798828,117.0,,0.788675129413605,0.0,0.131445854902267,231.102996826172,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,52.0,6.0,0.0,6.20700454711914,0.0,0.0,0.0240562614053488,0.5,0.0,0.0,0.0,0.0519244112074375,0.0,3.18241095542908,0.0,1.65096366405487,20.98166847229,2.37012577056885,0.0,14.3910398483276,1.52217960357666,21.0068683624268,8.43072128295898,60.1599998474121,0.804396867752075,22.3388557434082,0.5,5.10906076431274,0.491932690143585,0.0,,14.0547485351562,99.0,4.7717170715332,0.188189432024956,0.645722270011902,3.58154726028442,0.0505683682858944,0.0,,0.358800143003464,0.556003272533417,2.19468545913696,0.103906683623791,9.09090900421143,,0.587847352027893,1.74405467510223,3.0,1.0,0.0,-0.00255766417831182,3.59999990463257,,0.0,0.978095650672913,146.050003051758,0.0,-0.0188367776572704,2.21453285217285,0.574429869651794,527.329528808594,0.0669770687818527,1.65096366405487,-0.0094991372898221,586.346557617188,0.336287319660187,1.0,14.0,752.506042480469,-0.050866961479187,5.85380077362061,0.0680413842201233,629.526062011719,152.0,,0.971404492855072,0.0,0.175366476178169,300.232696533203,2.12630128860474,0.333333343267441,,2.02068448066711,3.0,2.72215032577515,0
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,10.0,0.0,0.0,2.47177743911743,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.03554916381836,1.0,0.0,5.13445711135864,0.373668938875198,0.0,3.719651222229,0.115470051765442,2.49827718734741,3.41421365737915,32.5900001525879,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,1.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0278645977377892,4.0,1.0,0.0,0.0,0.0,0.5,1.0,0.0015789350727573,3.0,0.0,0.0,0.0,52.0200004577637,1.0,-0.0120510468259454,4.0,0.652936279773712,73.0121459960938,0.0,0.0,-0.00346018653362989,56.7171516418457,0.0,0.0,1.0,35.2178611755371,0.0,0.0,0.0,14.790958404541,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,46.0,5.0,1.0,5.79875659942627,0.0,0.0,0.0240562614053488,0.25,0.0,0.0,0.0,0.0519244112074375,0.0,3.05296468734741,0.0,1.65096366405487,19.2616920471191,2.2574245929718,0.0,12.6159210205078,1.35164141654968,17.8997497558594,7.56047773361206,37.2999992370605,0.800312936306,17.5639343261719,0.400000005960464,4.73638200759888,0.487526714801788,1.0,,12.674220085144,80.0,4.06383609771729,0.152287214994431,0.476471155881882,3.14904141426086,0.0286874156445265,0.0,,0.336865305900574,0.50006091594696,2.21913194656372,0.22220940887928,8.10000038146973,,0.527648627758026,1.67126762866974,3.0,0.666666686534882,1.0,-0.068333700299263,3.40828394889832,,0.0,0.587806642055511,135.029998779297,0.0,0.0103888707235456,1.99111115932465,0.564663052558899,493.759979248047,0.0215165745466948,2.62074136734009,-0.0687914490699768,543.41748046875,0.212378948926926,0.0,12.0,679.777954101562,-0.0397771596908569,7.48569059371948,0.0680413842201233,553.189270019531,115.0,,0.6910440325737,0.0,0.184195280075073,257.094512939453,1.4182003736496,0.117851130664349,,1.83720648288727,3.0,2.34755921363831,0
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,38.0,0.0,0.0,7.94131135940552,8.0,9.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.11535501480103,2.17015647888184,0.0,11.3599882125854,3.26354885101318,0.0,10.1661853790283,2.05767750740051,9.16618537902832,8.3639612197876,26.0200004577637,1.2782210111618,8.16618537902832,0.5,5.41421365737915,0.778838753700256,0.0,0.0,7.16618537902832,150.0,3.47487378120422,0.462333828210831,0.0,2.20710682868958,0.264419376850128,0.0,0.0,0.0,0.0,1.38388347625732,0.0296331718564034,11.0,0.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0120891109108925,10.0,0.0,0.0,0.515165030956268,979.010009765625,2.0,-0.00252518872730434,10.0,0.598388195037842,497.798522949219,0.0,13.1851243972778,-0.000196016044355929,470.896453857422,0.301776707172394,1.0,8.0,428.315948486328,-6.19201682638959e-06,0.0,0.0,378.086212158203,220.0,0.0,0.0,0.0,0.0,324.249298095703,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,1.0,32.0,0.0,0.0,5.9303412437439,5.0,4.0,0.0,0.0,1.0,0.0,0.142857149243355,0.0,0.0,3.45090413093567,3.37701892852783,0.0,9.77446937561035,2.17824625968933,0.63245552778244,8.33209228515625,1.27350127696991,8.66418361663818,7.11288404464722,20.2299995422363,0.671020090579987,7.66418409347534,0.428571432828903,4.30806064605713,0.339981645345688,0.0,0.0,5.33209180831909,85.0,3.009202003479,0.17838516831398,0.117254346609116,1.99740028381348,0.0416666679084301,1.0,0.0,0.0912870913743973,0.082911342382431,0.946923434734344,0.094791166484356,9.0,1.0,0.0586271733045578,0.535074770450592,0.0,0.75,0.0,-0.0441078767180443,6.125,0.0,0.0,0.348461717367172,412.010009765625,1.0,-0.00416907155886292,5.87755107879639,0.745338261127472,348.017974853516,0.0,4.83240985870361,0.000961046782322228,333.520843505859,0.102062076330185,0.0,7.0,320.554992675781,-7.7647615398746e-05,2.64805960655212,0.0,263.316528320312,110.0,0.0,0.288675129413605,0.0,0.0,188.75129699707,0.492799282073975,0.0,0.0,0.348461717367172,0.0,0.246399641036987,0
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,50.0,0.0,0.0,10.0626316070557,11.0,12.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.61535501480103,2.26892328262329,0.0,14.3599882125854,4.32420921325684,0.0,13.1661853790283,2.80767750740051,12.1661853790283,10.4852809906006,26.0200004577637,1.80855107307434,11.1661853790283,0.461538463830948,6.91421365737915,1.15383875370026,0.0,0.0,10.1661853790283,254.0,4.5355339050293,0.727498888969421,0.0,2.95710682868958,0.451919376850128,0.0,0.0,0.0,0.0,1.91421353816986,0.0296331718564034,14.0,0.0,0.0,1.22855341434479,0.0,0.857142865657806,0.0,-0.0120891109108925,13.0,0.0,0.0,0.780330061912537,1582.01000976562,2.0,-0.00252518872730434,13.0909090042114,0.764281213283539,672.7998046875,0.0,19.1782283782959,-0.000196016044355929,645.845764160156,0.489276707172394,1.0,11.0,603.118774414062,-6.19201682638959e-06,0.0,0.0,552.595642089844,455.0,0.0,0.0,0.0,0.0,498.20947265625,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,78.0,12.0,0.0,8.36811065673828,0.0,0.0,0.0598527938127518,0.5,0.0,0.0,0.0,0.0368574000895023,0.333333343267441,4.72905445098877,0.0,0.965489387512207,18.6833953857422,3.16612553596497,0.0,18.9373016357422,2.02644681930542,25.0993919372559,11.3804693222046,43.3699989318848,1.26051509380341,22.989107131958,0.5,7.75402021408081,0.80852085351944,0.0,0.0,17.1587371826172,259.0,6.76456069946289,0.321238815784454,0.415133714675903,5.22563219070435,0.172450825572014,0.0,0.0,0.247886165976524,0.450136780738831,3.9848473072052,0.17431016266346,12.4567470550537,,0.434214740991592,3.10964512825012,9.0,1.0,0.0,-0.0481340959668159,6.07438039779663,,0.0,1.85924303531647,436.040008544922,0.0,-0.0235756859183311,3.76923084259033,0.866321802139282,776.751037597656,0.0124225998297334,11.3306121826172,-0.00190581427887082,870.105224609375,1.21756958961487,0.0,20.0,1105.35046386719,-0.0435391068458557,10.1704950332642,0.185395404696465,984.257629394531,489.0,,0.90824830532074,0.0,0.179206877946854,720.509521484375,1.85349261760712,0.16666667163372,,2.2657356262207,3.0,2.58970403671265,0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,28.0,0.0,0.0,4.73167085647583,1.0,1.0,0.0,0.0,2.0,0.0,0.908560276031494,0.0,0.0,2.32294201850891,3.30192732810974,0.0,7.77446889877319,1.77174508571625,0.0,6.33209180831909,0.999393343925476,8.99627590179443,5.91421365737915,20.2299995422363,0.102062076330185,6.66418409347534,0.5,3.12132024765015,0.0,0.0,0.0,1.0,34.0,2.87132024765015,0.0,0.626202881336212,1.91421353816986,0.0,0.0,0.0,0.525750935077667,0.272406101226807,0.25,0.0844352319836617,7.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0301410686224699,2.34375,0.0,0.079056940972805,0.0,214.009994506836,2.0,-0.0126671520993114,2.66666674613953,0.768234312534332,256.9697265625,0.0,0.5,0.000635935924947262,253.423736572266,0.0,0.0,6.0,292.965393066406,-4.53322791145183e-05,0.0,0.0,174.417388916016,44.0,0.0,1.20710682868958,0.0,0.0,24.9295864105225,1.70710682868958,0.0,0.0,1.0,0.0,0.0,0
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,14.0,0.0,0.0,3.69867062568665,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.11535501480103,1.65096366405487,0.0,5.35998821258545,1.14222848415375,0.0,4.16618537902832,0.557677507400513,3.16618514060974,4.12132024765015,26.0200004577637,0.20412415266037,2.16618514060974,0.5,2.41421365737915,0.0,0.0,0.0,1.16618525981903,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0296331718564034,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0120891099795699,4.0,0.0,0.0,0.0,205.009994506836,2.0,-0.0025251773186028,4.0,0.760971546173096,156.73908996582,0.0,2.38110160827637,-0.000195963642909192,132.316009521484,0.0,1.0,2.0,95.8805923461914,-6.33497484159307e-06,0.0,0.0,57.0459022521973,20.0,0.0,0.0,0.0,0.0,22.8305397033691,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,36.0,6.0,0.0,7.23732328414917,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.109108947217464,0.0,3.79131126403809,0.0,1.0,94.5161819458008,3.12278246879578,0.0,19.3053512573242,2.73944735527039,32.6107025146484,5.98312759399414,0.0,1.00885248184204,73.8687896728516,0.25,3.80453038215637,0.573866784572601,0.0,,13.3053512573242,54.0,3.23902487754822,0.218217894434929,1.76811492443085,2.54033637046814,0.107142858207226,0.0,,0.566946685314178,1.20980381965637,1.50166130065918,0.0329069122672081,6.125,,1.17874324321747,1.02437734603882,4.0,0.333333343267441,0.0,-0.00684474408626556,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.0162376016378403,1.48760330677032,0.482112199068069,617.538330078125,0.321428567171097,3.96540641784668,0.00684474408626556,659.08349609375,0.0833333358168602,0.0,8.0,781.005126953125,-0.000215855310671031,4.29827976226807,0.0833333358168602,546.616271972656,60.0,,0.471404522657394,0.0,0.16666667163372,115.925437927246,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,12.0,0.0,0.0,8.1837387084961,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.39155054092407,0.0,0.0,335.915985107422,11.1346120834351,0.0,31.6977596282959,0.0,334.915985107422,3.5773503780365,0.0,0.0,0.0,0.5,1.73205077648163,0.0,0.0,0.0,0.0,9.0,1.73205077648163,0.0,0.0,0.0,0.0,1.0,0.0,9.41046524047852,0.0,0.0,0.031667448580265,4.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0237505864351988,1.33333337306976,0.0,0.0,0.0,4.03000020980835,0.0,0.00791686214506626,,0.50368195772171,848.63427734375,0.0,0.0,0.0,724.84375,0.0,0.0,0.0,494.404205322266,0.0,0.0,0.0,0.0,9.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,22.0,0.0,0.0,4.29235076904297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.07158923149109,0.0,1.0,22.559965133667,1.78220152854919,0.0,9.40175247192383,0.620096862316132,18.6679725646973,5.154700756073,44.0800018310547,0.0,14.748517036438,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.497946888208389,1.33333337306976,0.0,1.0,0.0,0.435703456401825,0.0,0.0,0.221600770950317,6.0,1.0,0.0,0.0,0.0,0.5,1.0,-0.0728827565908432,2.22222232818604,0.0,0.0,0.0,34.0400009155273,1.0,-0.110800169408321,3.0,0.534530937671661,243.511444091797,0.0829925015568733,0.0,0.0728825405240059,232.625213623047,0.0,0.0,4.0,229.193252563477,0.0,0.0,0.0,118.14525604248,29.0,2.0,0.666666686534882,1.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,36.0,0.0,0.0,5.47716236114502,2.0,2.0,0.0340206921100616,0.0,2.0,0.0,0.25,0.0680413842201233,0.0,3.14970850944519,1.41421353816986,0.5,9.13445663452148,2.41556549072266,2.30940103530884,8.99655437469482,1.32820570468903,11.660737991333,5.98312759399414,21.2600002288818,0.982658863067627,7.88583660125732,0.25,3.78769373893738,0.467015862464905,0.0,0.0,3.0,54.0,3.37694931030273,0.219416096806526,0.359116762876511,2.19858479499817,0.0,2.0,0.0,0.333333343267441,0.542609035968781,1.73736357688904,0.237268537282944,6.125,0.0,0.43643194437027,0.971404492855072,0.0,0.333333343267441,0.0,-0.104425899684429,2.51999998092651,0.0,0.0,0.451184451580048,385.019989013672,4.0,-0.124974563717842,1.79999995231628,0.835808515548706,346.684783935547,0.0,0.5,0.101698681712151,364.844573974609,0.0,0.0,7.0,433.217864990234,0.00906751491129398,2.30940103530884,0.0833333358168602,296.664611816406,61.0,0.0,0.577350258827209,0.0,0.16666667163372,106.41577911377,0.741581618785858,0.0,1.0,1.09341299533844,0.0,1.02022004127502,0
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,42.0,0.0,0.0,7.28445720672607,1.0,1.0,0.0,0.0,5.0,0.0,3.29876971244812,0.0,0.0,3.49578189849854,2.5,0.0,9.35998821258545,4.72601795196533,0.0,8.16618537902832,0.985945522785187,13.498556137085,7.707106590271,26.0200004577637,1.3668464422226,6.16618537902832,0.5,3.70710682868958,0.0,0.0,0.0,9.49855613708496,52.0,5.29809713363647,0.0,0.9112309217453,1.06066012382507,0.0,0.0,0.0,2.61113691329956,2.78838777542114,1.5909903049469,0.0251940470188856,9.0,0.0,1.90450417995453,0.0,0.0,1.0,0.0,-0.00602218974381685,2.31952667236328,0.0,0.557677507400513,0.0,657.010009765625,5.0,-0.00643761642277241,8.0,0.966265261173248,493.097991943359,0.0,0.0,-0.000122557787108235,513.050903320312,0.0,1.0,6.0,673.202880859375,-1.46594538819045e-05,0.0,0.0,352.305419921875,88.0,0.0,3.12132024765015,0.0,0.0,373.756896972656,1.06066012382507,0.0,0.0,3.5355339050293,0.0,2.65165042877197,0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,50.0,5.0,1.0,6.07311105728149,0.0,0.0,0.0240562614053488,0.16666667163372,1.0,0.0,0.0,0.0344681032001972,0.516397774219513,3.09839057922363,0.961124539375305,1.65096366405487,13.3234071731567,2.04913735389709,1.04004192352295,12.3283681869507,1.33986151218414,15.6604595184326,8.26758480072021,46.5299987792969,0.767520546913147,16.7670211791992,0.5,5.27438688278198,0.462006390094757,1.0,,10.9925518035889,101.0,4.23293828964233,0.165331438183784,0.392601042985916,3.57280492782593,0.0492044426500797,0.0,,0.219700336456299,0.415612012147903,2.45243382453918,0.351640582084656,9.09090900421143,,0.392622888088226,1.80933880805969,3.0,1.0,1.0,-0.154692515730858,4.13265323638916,,0.0,0.996030151844025,251.029998779297,0.0,-0.0545608550310135,2.21453285217285,0.876560807228088,477.889282226562,0.0152145158499479,2.94168281555176,0.0967643857002258,527.120422363281,0.336787670850754,0.0,14.0,665.341796875,-0.113830149173737,7.06555128097534,0.0680413842201233,586.152709960938,154.0,,0.606493055820465,0.0,0.164266422390938,319.019897460938,1.51372230052948,0.117851130664349,,1.93947446346283,3.0,2.29637384414673,0
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,50.0,5.0,1.0,6.837721824646,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0620917864143848,0.0,3.55096817016602,1.15470051765442,2.38110160827637,19.8472099304199,2.53573107719421,1.88988161087036,13.6161994934082,1.84538280963898,18.7893104553223,8.26758480072021,32.5900001525879,0.96769803762436,20.6858596801758,0.5,5.25321865081787,0.525134742259979,1.0,,14.2243795394897,101.0,4.31605911254883,0.207572743296623,0.853322386741638,3.53498530387878,0.0749108344316483,0.0,,0.353213131427765,0.841634333133698,2.47043418884277,0.173288702964783,9.09090900421143,,0.847014546394348,1.68295919895172,3.0,1.0,0.0,-0.121180921792984,4.13265323638916,,0.0,0.82509046792984,251.029998779297,1.0,0.0598193369805813,2.21453285217285,0.821414470672607,610.031677246094,0.114106573164463,2.70160007476807,-0.042984988540411,671.35546875,0.350158929824829,0.0,14.0,850.2587890625,0.0484238862991333,5.55315780639648,0.0680413842201233,756.562133789062,154.0,,0.594819009304047,0.0,0.184195280075073,400.731109619141,1.63774406909943,0.232307806611061,,2.14705300331116,3.0,2.6682186126709,0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,42.0,3.0,3.0,6.23205089569092,0.0,0.0,0.0240562614053488,0.0,3.0,0.0,0.766309440135956,0.0721687823534012,0.0,3.23803377151489,3.47938084602356,1.65096366405487,9.0,2.58771324157715,4.44149208068848,9.0,1.66241073608398,12.0,6.85337114334106,0.0,0.891346037387848,10.0,0.400000005960464,4.19837713241577,0.562731385231018,0.0,,4.0,67.0,3.87279200553894,0.186004236340523,0.790402293205261,2.86036610603333,0.0240562614053488,0.0,,0.455341815948486,0.711787641048431,1.81676292419434,0.00474509876221418,7.11111116409302,,0.838514804840088,1.33160018920898,3.0,0.666666686534882,0.0,-0.000931941729504615,2.72222232818604,,0.0,0.504473328590393,369.0,3.0,-0.00120459171012044,1.70414197444916,0.550435662269592,487.7451171875,0.0833333358168602,1.65096366405487,-0.00050750479567796,525.672973632812,0.0680413842201233,0.0,10.0,663.194458007812,-0.000665234925691038,5.85380077362061,0.0680413842201233,510.820190429688,84.0,,0.760079681873322,0.0,0.20412415266037,182.159240722656,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,34.0,1.0,0.0,5.88541078567505,0.0,1.0,0.0,0.0,2.0,0.0,0.721124768257141,0.0,0.5,2.95679569244385,2.21041893959045,0.333333343267441,10.5489377975464,2.22801089286804,2.57512259483337,8.99627590179443,0.725592255592346,10.7707452774048,7.27602100372314,26.2999992370605,0.307725459337234,8.66045951843262,0.5,4.16390228271484,0.198287114500999,1.0,0.0,5.33209180831909,74.0,3.48461723327637,0.0680413842201233,0.234708055853844,1.93373966217041,0.0,1.0,0.0,0.456360816955566,0.127031445503235,0.821975290775299,0.272491365671158,9.0,0.0,0.135305806994438,0.686886727809906,0.0,1.0,2.0,-0.18455383181572,4.83950614929199,1.0,0.0,0.235702261328697,328.019989013672,3.0,0.077339380979538,5.87755107879639,0.785598278045654,322.956390380859,0.0,0.333333343267441,-0.0248608682304621,311.298675537109,0.0,0.0,7.0,320.116241455078,-0.00335005484521389,2.37841415405273,0.0,240.626846313477,104.0,0.0,0.696923434734344,1.0,0.0,179.935165405273,0.78147441148758,0.0,1.0,0.488641947507858,0.0,0.638071179389954,1
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,36.0,0.0,0.0,6.8520302772522,4.0,5.0,0.0,0.0,2.0,0.0,0.125,0.0,0.5,3.90403032302856,2.83101272583008,0.0,11.5489377975464,2.40070343017578,0.755928933620453,9.99627590179443,1.30321621894836,10.7707452774048,7.81999111175537,26.2999992370605,0.744736313819885,7.66418409347534,0.5,4.77005577087402,0.40160807967186,0.0,0.0,6.66418409347534,111.0,3.59673547744751,0.180117547512054,0.0589255653321743,1.88502776622772,0.0869001746177673,0.0,0.0,0.0833333358168602,0.0416666679084301,1.15613925457001,0.270854264497757,10.0,0.0,0.0294627826660872,0.692513883113861,0.0,1.0,1.0,-0.165358111262321,7.11111116409302,1.0,0.0,0.40129292011261,535.02001953125,3.0,0.0505840219557285,9.14285755157471,0.834520995616913,359.117279052734,0.0,5.67623996734619,-0.0157026406377554,339.638153076172,0.216506347060204,0.0,7.0,321.548858642578,-0.00452675018459558,1.34123075008392,0.0,262.498748779297,158.0,0.0,0.40824830532074,1.0,0.0,217.366500854492,0.288675129413605,0.0,1.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,56.0,6.0,0.0,5.83682155609131,0.0,0.0,0.0277777779847383,1.30139529705048,0.0,0.200000002980232,0.0,0.0248451996594667,0.0,2.99887752532959,0.0,0.333333343267441,15.8178520202637,2.03061723709106,0.0,14.5462341308594,1.27134621143341,19.5420475006104,9.13782787322998,68.2799987792969,0.696064651012421,18.321475982666,0.428571432828903,5.60906076431274,0.407782405614853,0.0,,12.9891061782837,126.0,5.16289377212524,0.174396336078644,0.379914999008179,3.70211458206177,0.0627942606806755,0.0,,0.223606795072556,0.32599276304245,2.47831320762634,0.114684239029884,10.0833330154419,,0.261677622795105,1.65307700634003,4.0,0.75,0.0,0.00378092029131949,4.296875,,0.0,1.18122553825378,124.059997558594,0.0,-0.0181348770856857,2.77777767181396,0.52228045463562,423.609893798828,0.0248451996594667,3.30192732810974,0.00140373723115772,473.367034912109,0.829344630241394,0.0,15.0,599.397521972656,-0.0100824106484652,5.65685415267944,0.0833333358168602,512.763977050781,206.0,,1.0,0.0,0.096225045621395,282.708404541016,2.0808801651001,0.333333343267441,,2.0483078956604,2.0,1.94267082214355,0
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,14.0,0.0,0.0,6.04924249649048,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77746033668518,0.0,0.0,91.5161819458008,2.31751441955566,0.0,15.3053512573242,1.38873016834259,14.3053512573242,4.12132024765015,0.0,1.36370599269867,13.3053512573242,0.5,2.41421365737915,0.0,0.0,0.0,44.2580909729004,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0603084452450275,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0199051816016436,4.0,0.0,0.0,0.0,80.0199966430664,2.0,0.00153926759958267,4.0,0.618754029273987,292.561614990234,0.0,2.38110160827637,-0.0289087221026421,246.932342529297,0.0,0.0,2.0,177.120544433594,0.0171204134821892,0.0,0.0,108.673385620117,20.0,0.0,0.0,0.0,0.0,41.9482917785645,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,40.0,3.0,1.0,5.16486310958862,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0124225998297334,0.0,2.71453881263733,1.15470051765442,1.0,10.1344566345215,1.79207491874695,1.41421353816986,9.66446208953857,1.08684682846069,11.9965543746948,6.69023466110229,29.9599990844727,0.586622178554535,9.8303689956665,0.400000005960464,4.30453062057495,0.297068983316422,0.0,1.0,5.8303689956665,69.0,3.6421070098877,0.0854465588927269,0.331430196762085,2.59263896942139,0.034988209605217,0.0,0.0,0.185395404696465,0.274361073970795,1.80083346366882,0.203130811452866,7.11111116409302,0.0,0.180004492402077,1.25044357776642,4.0,0.666666686534882,2.0,-0.0719456821680069,3.23966932296753,1.0,0.0,0.451184451580048,184.020004272461,1.0,-0.0165916122496128,2.0,0.964026391506195,382.354583740234,0.0340206921100616,3.30192732810974,0.0193646661937237,407.981964111328,0.235702261328697,0.0,9.0,483.518951416016,-0.0845097750425339,4.29827976226807,0.102062076330185,368.545684814453,88.0,0.0,0.5,1.0,0.0589255653321743,168.444000244141,1.04044008255005,0.16666667163372,0.0,1.05473780632019,1.0,1.04044008255005,0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,20.0,1.0,0.0,2.97716236114502,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.76595902442932,0.0,0.0,5.77446889877319,1.03125095367432,0.0,5.66418409347534,0.594819009304047,5.66418409347534,3.5355339050293,13.1400003433228,0.340206921100616,0.0,0.0,2.5,0.0,2.0,0.0,0.0,20.0,1.76776695251465,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.147537589073181,3.20000004768372,0.0,0.0,0.0,0.0,0.0,1.0,-0.0772636160254478,1.44000005722046,0.0,0.0,0.0,101.01000213623,1.0,0.0034948168322444,0.639999985694885,0.343233495950699,156.441818237305,0.0,4.24264049530029,0.0,156.167953491211,0.0,0.0,0.0,155.737380981445,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,88.0,4.0,2.0,12.1850347518921,4.0,6.0,0.0277777779847383,0.142857149243355,2.0,0.0,0.0666666701436043,0.0277777779847383,1.06904494762421,7.12942743301392,3.46459126472473,2.40685200691223,23.0978755950928,4.55629539489746,1.10981106758118,21.9925518035889,2.81839942932129,27.5414905548096,14.7946825027466,52.5999984741211,1.52746820449829,28.9851036071777,0.466666668653488,9.6850700378418,0.930149257183075,0.0,0.0,25.9851036071777,430.0,7.62099123001099,0.532745957374573,0.483683466911316,5.95201110839844,0.290439277887344,0.0,0.0,0.25,0.522291541099548,4.1870813369751,0.543782472610474,18.0499992370605,0.0,0.523720979690552,2.95102596282959,4.0,0.875,2.0,-0.37078720331192,10.6875,2.0,0.0,2.1556191444397,1384.0400390625,4.0,0.163005366921425,7.02551031112671,0.886453151702881,971.58056640625,0.0277777779847383,10.1442365646362,-0.0435579419136047,1044.66137695312,1.43797993659973,0.0,25.0,1260.17785644531,0.0168890338391066,11.8791465759277,0.0833333358168602,1249.57495117188,1010.0,,0.804737865924835,2.0,0.096225045621395,1061.470703125,2.04044008255005,0.235702261328697,2.0,2.58874797821045,2.0,2.9657027721405,0
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,54.0,4.0,2.0,6.57311105728149,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0277777779847383,0.5,3.3614706993103,1.02220594882965,1.31037068367004,13.9089260101318,2.18073534965515,0.908560276031494,13.1624612808228,1.4350973367691,16.6048374176025,8.97469139099121,50.0900001525879,0.798697352409363,16.9928302764893,0.5,5.77438688278198,0.477908939123154,0.0,,11.660737991333,138.0,4.57458591461182,0.203031122684479,0.387538462877274,3.91745018959045,0.0869697779417038,0.0,,0.20833332836628,0.38329216837883,2.49884915351868,0.375940561294556,10.0833330154419,,0.330900698900223,1.73876953125,4.0,1.0,1.0,-0.224324896931648,4.88888883590698,,0.0,1.1175240278244,229.029998779297,0.0,0.0857033133506775,2.77777767181396,0.90891969203949,525.747924804688,0.0138888889923692,4.88359355926514,-0.035259522497654,577.1376953125,0.706875443458557,0.0,15.0,717.514221191406,0.0193642936646938,8.04132747650146,0.0833333358168602,638.136169433594,210.0,,0.606493055820465,1.0,0.107038088142872,382.135833740234,1.58205497264862,0.117851130664349,,1.86607563495636,2.0,1.84254634380341,0
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,66.0,0.0,0.0,9.51802349090576,0.0,3.0,0.0,0.75,3.0,0.0,0.375,0.0,2.83482241630554,4.88291120529175,2.4594829082489,1.5,21.0068016052246,2.43217086791992,2.13413596153259,18.4873828887939,1.35116112232208,24.6404800415039,12.5520420074463,82.1399993896484,0.787681818008423,26.4799346923828,0.5,7.57811594009399,0.351763039827347,0.0,0.0,34.788459777832,177.0,5.87522745132446,0.18606473505497,0.327790975570679,4.20324802398682,0.0559016987681389,0.0,1.0,0.167705103754997,0.409616678953171,3.62589764595032,0.890281796455383,16.0,0.0,0.378075480461121,1.56294882297516,0.0,1.0,0.0,-0.734475255012512,9.0740737915039,3.0,0.0,1.12993609905243,660.070007324219,6.0,0.798027396202087,5.77777767181396,0.755017042160034,588.899108886719,0.0279508493840694,0.5,-1.23931050300598,621.6357421875,0.288675129413605,0.0,21.0,746.401611328125,1.15104699134827,2.83482241630554,0.0,811.123657226562,456.0,0.0,0.818217873573303,3.0,0.0,803.0888671875,1.88553214073181,0.235702261328697,3.0,3.60926818847656,0.0,3.96697902679443,0
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,60.0,5.0,1.0,5.82125902175903,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0350094325840473,0.0,3.03263783454895,0.0,1.65096366405487,18.3681640625,2.22933149337769,0.0,14.4933252334595,1.32074058055878,25.747428894043,9.35337162017822,26.0200004577637,0.773996710777283,21.1528358459473,0.400000005960464,5.40970230102539,0.431912183761597,0.0,,20.3544292449951,98.0,5.86802673339844,0.128793135285378,0.522438228130341,3.57036972045898,0.0431502535939217,0.0,,0.352636516094208,0.557991981506348,2.73935198783875,0.34550267457962,10.0833330154419,,0.527409732341766,2.07811546325684,3.0,0.666666686534882,0.0,-0.187499850988388,3.3950617313385,,0.0134987309575081,0.709433674812317,157.050003051758,1.0,0.0828855559229851,2.49307489395142,0.579577028751373,430.265991210938,0.0549857392907143,1.65096366405487,-0.0453797727823257,487.8076171875,0.382482409477234,1.0,16.0,656.061096191406,-0.129949614405632,5.85380077362061,0.0680413842201233,561.957397460938,183.0,,2.00825381278992,0.0,0.170103460550308,336.720397949219,2.55712699890137,0.436886727809906,,3.83925700187683,3.0,5.20578670501709,0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,52.0,5.0,1.0,6.94705104827881,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0665826052427292,0.0,3.59553408622742,0.0,3.14734530448914,27.559965133667,2.81641101837158,0.0,15.4017524719238,1.73405861854553,23.8586921691895,8.43072128295898,44.0800018310547,1.17951917648315,24.755241394043,0.5,5.10906076431274,0.547326564788818,0.0,,27.9870414733887,95.0,4.80337953567505,0.312764346599579,0.755504608154297,3.35415959358215,0.0364250354468822,0.0,,0.48071613907814,0.959639012813568,2.6792049407959,0.152803882956505,9.09090900421143,,0.873608350753784,1.46274888515472,3.0,1.0,1.0,-0.0610834360122681,3.59999990463257,,0.0,1.04373681545258,146.039993286133,0.0,0.0195788647979498,2.21453285217285,0.892047107219696,667.420104980469,0.0633829906582832,1.65096366405487,-0.0640997514128685,742.136169433594,0.196418553590775,0.0,14.0,956.652099609375,0.0484587363898754,6.83080291748047,0.0680413842201233,825.273681640625,150.0,,0.993793487548828,1.0,0.175366476178169,465.261535644531,1.83847367763519,0.232307806611061,,2.72335362434387,3.0,2.77096581459045,0
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,10.0,0.0,0.0,2.99156379699707,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.61535501480103,1.41421353816986,0.0,4.35998821258545,0.788675129413605,0.0,3.16618514060974,0.288675129413605,2.16618514060974,3.41421365737915,26.0200004577637,0.0,1.16618525981903,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0296333432197571,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0120881423354149,3.0,0.0,0.0,0.0,132.009994506836,2.0,-0.00252103852108121,4.0,0.583471715450287,106.089729309082,0.0,1.0,-0.000207490578759462,83.7223052978516,0.0,1.0,1.0,51.9660339355469,0.0,0.0,0.0,21.2611293792725,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,42.0,5.0,1.0,5.81315803527832,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0620917864143848,0.0,3.02858734130859,1.04004192352295,1.65096366405487,17.4872226715088,2.3406867980957,1.65096366405487,11.2838296890259,1.56560659408569,16.5676593780518,6.85337114334106,20.2299995422363,0.746419429779053,16.5193958282471,0.400000005960464,4.19837713241577,0.452038556337357,0.0,,6.61592149734497,67.0,3.87279200553894,0.142817467451096,0.752112150192261,2.86036610603333,0.0272772368043661,0.0,,0.382536590099335,0.588023960590363,1.81676292419434,0.0804126188158989,7.11111116409302,,0.627822995185852,1.33160018920898,3.0,0.666666686534882,0.0,-0.0270430836826563,2.72222232818604,,0.0,0.504473328590393,184.020004272461,1.0,-0.00135584606323391,1.70414197444916,0.59186589717865,475.268951416016,0.0944911167025566,1.65096366405487,0.00203238637186587,516.411743164062,0.0680413842201233,0.0,10.0,646.012878417969,-0.0385079048573971,5.85380077362061,0.0680413842201233,488.549041748047,84.0,,0.760079681873322,0.0,0.20412415266037,164.402740478516,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,52.0,6.0,0.0,5.52032470703125,0.0,0.0,0.0240562614053488,0.94494080543518,0.0,0.0,0.0,0.0354054644703865,0.0,2.83907103538513,0.0,1.65096366405487,14.0433835983276,2.00526142120361,0.0,12.7713947296143,1.19616663455963,17.767578125,8.43072128295898,80.3899993896484,0.686696887016296,17.2107582092285,0.400000005960464,5.10906076431274,0.404188603162766,0.0,,13.9017562866211,89.0,4.80337953567505,0.114351935684681,0.398336470127106,3.37654876708984,0.0311635658144951,0.0,,0.262592285871506,0.402203172445297,2.50549149513245,0.141830280423164,9.09090900421143,,0.395843178033829,1.89818668365479,3.0,0.666666686534882,0.0,0.00111918337643147,3.59999990463257,,0.0,0.653482377529144,179.050003051758,0.0,-0.0298900306224823,2.21453285217285,0.727836012840271,444.764465332031,0.0274249538779259,1.65096366405487,-0.0702929496765137,495.660827636719,0.307529658079147,1.0,14.0,639.095947265625,-0.0121892811730504,5.85380077362061,0.0680413842201233,539.649047851562,148.0,,0.993793487548828,0.0,0.175366476178169,293.870300292969,1.85140001773834,0.232307806611061,,2.5294976234436,3.0,3.35758996009827,0
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,10.0,0.0,0.0,2.43877744674683,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.22447609901428,0.0,0.0,5.13445711135864,0.512281954288483,0.0,3.49827718734741,0.129099443554878,2.49827718734741,3.41421365737915,46.25,0.0,1.55346596240997,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.127010121941566,4.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0337489172816277,3.0,0.0,0.0,0.0,88.0199966430664,2.0,-0.0580213516950607,4.0,0.457694292068481,81.9915924072266,0.0,1.0,0.0282652117311954,65.1293182373047,0.0,1.0,1.0,39.5169258117676,0.0,0.0,0.0,15.3223676681519,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,56.0,5.0,1.0,7.74817848205566,2.0,2.0,0.0320750139653683,0.0,2.0,0.0,0.5,0.0226804614067078,0.0,4.34139728546143,3.10599422454834,0.0,12.7744693756104,3.79803276062012,0.5,12.3320922851562,1.86830317974091,16.9962768554688,9.02709770202637,20.2299995422363,1.09491646289825,11.3320922851562,0.428571432828903,5.57829809188843,0.803800761699677,0.0,,8.33209228515625,133.0,5.60337114334106,0.352963477373123,0.693022906780243,3.02733063697815,0.177594408392906,0.0,,1.01123905181885,0.604349613189697,2.11295175552368,0.0722743794322014,10.0833330154419,,0.625695884227753,1.77733075618744,5.0,0.75,0.0,-0.0152219869196415,4.296875,,0.15811388194561,0.823749899864197,652.010009765625,2.0,-0.0169625096023083,4.59183692932129,0.762894749641418,637.036560058594,0.0,9.56307411193848,-0.00777191715314984,681.915161132812,0.48041707277298,0.0,11.0,836.765686035156,0.00241629546508193,4.44554471969604,0.102062076330185,620.172973632812,217.0,,1.76478433609009,0.0,0.0721687823534012,446.368988037109,1.18301272392273,0.0,,1.26549184322357,1.0,1.50829112529755,0
+InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,62.0,2.0,0.0,10.0303344726562,4.0,6.0,0.0,0.200000002980232,2.0,0.0,0.0769230797886848,0.0,1.26491105556488,5.71874380111694,3.26492476463318,0.333333343267441,19.0978755950928,3.3754346370697,0.63245552778244,16.9925518035889,1.83992266654968,19.5414905548096,12.2257680892944,52.5999984741211,0.866504967212677,17.6567363739014,0.461538463830948,7.70190715789795,0.458305925130844,2.0,0.0,16.6567363739014,288.0,5.77925729751587,0.263675808906555,0.12359693646431,3.75321888923645,0.106891006231308,0.0,0.0,0.096225045621395,0.115174010396004,2.34330940246582,0.547123789787292,16.0,0.0,0.104120783507824,1.63796746730804,0.0,0.857142865657806,2.0,-0.360617637634277,11.484375,2.0,0.0,1.03950572013855,985.039978027344,4.0,0.186753869056702,11.324444770813,0.664256989955902,628.878173828125,0.0,6.99169063568115,-0.0341979824006557,623.559692382812,0.47052201628685,0.0,15.0,643.445922851562,-0.317960739135742,5.05460739135742,0.0,599.980285644531,590.0,0.0,0.577350258827209,2.0,0.0,552.829406738281,0.81649661064148,0.0,2.0,0.813052535057068,0.0,0.977283895015717,0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,68.0,0.0,0.0,11.6681098937988,6.0,9.0,0.0,0.0,3.0,0.0,0.300000011920929,0.0,1.5,7.08333921432495,5.55088710784912,0.0,25.7482891082764,4.42542695999146,0.0,26.7372817993164,2.61653876304626,28.3796081542969,12.9852809906006,54.5699996948242,1.3947879076004,26.721622467041,0.5,8.18198013305664,0.883842825889587,0.0,0.0,26.721622467041,236.0,6.1819806098938,0.607617795467377,0.290619105100632,4.15165042877197,0.286433756351471,0.0,0.0,0.182665541768074,0.3820461332798,2.78033018112183,0.550389409065247,17.0,0.0,0.367020457983017,1.81066012382507,0.0,1.0,0.0,-0.579319775104523,11.1111106872559,1.0,0.0186432246118784,1.46783006191254,1577.05004882812,6.0,0.583196222782135,9.67901229858398,0.700260043144226,580.131408691406,0.0,8.99300861358643,-0.310027956962585,571.311096191406,0.640165030956268,0.0,18.0,599.830810546875,-0.000262431451119483,0.0,0.0,601.969177246094,616.0,0.0,0.926776707172394,0.0,0.0,609.612976074219,1.43566012382507,0.0,3.0,2.03033018112183,0.0,1.88832521438599,0
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,46.0,6.0,0.0,6.91631984710693,2.0,3.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0130945695564151,0.0,4.11058950424194,1.9369683265686,0.0,11.7744693756104,2.51506757736206,0.200000002980232,11.6641836166382,1.50982487201691,12.9962759017944,7.94131135940552,9.22999954223633,0.851077735424042,10.9962759017944,0.5,5.43185186386108,0.516910076141357,0.0,,7.66418409347534,135.0,3.99981784820557,0.228993713855743,0.126679942011833,2.94067072868347,0.117089278995991,0.0,,0.0680413842201233,0.157617628574371,2.15882754325867,0.142325967550278,9.09090900421143,,0.147793263196945,1.57320654392242,5.0,1.0,0.0,-0.0705810636281967,5.625,,0.0,0.78147441148758,515.010009765625,2.0,-0.0114163802936673,3.78698229789734,0.927399158477783,498.759460449219,0.0,10.0198783874512,0.00818302296102047,514.868774414062,0.450523793697357,0.0,10.0,567.427673339844,0.00234811566770077,3.94154000282288,0.102062076330185,466.389068603516,182.0,,0.20412415266037,0.0,0.0721687823534012,316.722625732422,0.433012694120407,0.0,,0.61237245798111,1.0,0.649519026279449,0
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,66.0,6.0,0.0,9.34147834777832,0.0,0.0,0.0240562614053488,0.0,2.0,0.0,0.5,0.0653127580881119,0.0,4.66078186035156,1.12924325466156,2.40685200691223,30.9199523925781,3.71904253959656,1.8685519695282,19.0664920806885,2.27131295204163,28.6062393188477,10.7151784896851,35.8300018310547,1.06239056587219,35.3469047546387,0.5,6.50290775299072,0.713097870349884,0.0,0.0,19.508487701416,170.0,6.09064865112305,0.335849225521088,1.16583096981049,4.54996919631958,0.168016538023949,0.0,1.0,0.670190572738647,0.832568526268005,2.67107915878296,0.263285994529724,12.0714282989502,,0.961604595184326,2.12895488739014,3.0,1.0,0.0,-0.211180791258812,5.18559551239014,,0.0,1.23252642154694,394.049987792969,0.0,0.164931923151016,3.59183669090271,0.942065834999084,851.107299804688,0.151864215731621,1.65096366405487,-0.107838593423367,937.197570800781,0.735593199729919,0.0,18.0,1199.36389160156,0.0185884088277817,6.4474196434021,0.0680413842201233,1064.66394042969,321.0,,1.24456429481506,1.0,0.184195280075073,714.386352539062,2.66405010223389,0.402368932962418,,2.31010174751282,3.0,3.23732423782349,0
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,40.0,3.0,1.0,5.88637113571167,1.0,1.0,0.0215165745466948,0.0,2.0,0.0,0.16666667163372,0.0367310903966427,0.0,3.24182462692261,2.91253972053528,0.333333343267441,9.35998821258545,2.16138195991516,1.59054148197174,9.33237075805664,1.38086748123169,11.498556137085,6.69023466110229,12.8900003433228,0.70757257938385,9.33237075805664,0.5,4.3256983757019,0.476322621107101,0.0,1.0,4.16618537902832,77.0,3.53414583206177,0.230735912919044,0.387668341398239,2.7127788066864,0.0304290316998959,0.0,0.0,0.246950581669807,0.32911679148674,1.73736357688904,0.0781053677201271,7.11111116409302,0.0,0.320374995470047,1.37377345561981,3.0,1.0,1.0,-0.0343853570520878,3.23966932296753,0.0,0.0,0.686886727809906,328.010009765625,2.0,-0.00732326786965132,2.0,0.833133399486542,432.434173583984,0.0,2.94168281555176,0.000308536895317957,456.961700439453,0.117851130664349,0.0,9.0,544.679931640625,0.000299054809147492,5.18735837936401,0.0833333358168602,419.078277587891,90.0,0.0,0.492799282073975,0.0,0.142258897423744,173.076263427734,0.901047587394714,0.0,0.0,0.937443673610687,2.0,1.06903564929962,0
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,18.0,0.0,0.0,5.09621381759644,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.10356736183167,0.0,0.0,21.4255065917969,1.84100019931793,0.0,8.90347480773926,1.05178368091583,7.90347480773926,4.8284273147583,0.0,0.566946685314178,6.90347480773926,0.400000005960464,2.91421365737915,0.321428567171097,0.0,0.0,5.90347480773926,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0883312448859215,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0346587747335434,5.0,0.0,0.0,0.0,139.020004272461,2.0,-0.00149221054743975,5.33333349227905,0.576988756656647,256.993591308594,0.0,3.96540641784668,0.00894169975072145,226.553848266602,0.0,0.0,3.0,176.570053100586,-0.0426734127104282,0.0,0.0,124.445877075195,35.0,2.0,0.0,0.0,0.0,73.07763671875,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,48.0,0.0,0.0,6.82246208190918,2.0,2.0,0.20412415266037,0.0,4.0,0.0,1.88988161087036,0.306186228990555,0.0,3.61535501480103,3.26598644256592,0.0,9.77446937561035,4.12144756317139,0.0,9.66418361663818,1.88171005249023,16.9925518035889,7.12132024765015,9.22999954223633,1.45207858085632,8.0,0.5,3.91421365737915,0.90824830532074,0.0,0.0,4.0,56.0,5.00520372390747,0.0,1.40104758739471,2.43566012382507,0.0,0.0,0.0,1.69270539283752,2.34077024459839,2.14904856681824,0.154891967773438,7.11111116409302,0.0,2.60828137397766,1.20710682868958,0.0,1.0,0.0,-0.0497996956110001,1.74222218990326,0.0,0.288675129413605,0.0,553.010009765625,4.0,-0.0458194985985756,1.70414197444916,0.921335518360138,475.127197265625,0.0,1.0,0.0146049540489912,531.43994140625,0.0,0.0,8.0,775.13916015625,0.00356825883500278,0.0,0.353553384542465,403.101196289062,79.0,0.0,2.41421365737915,0.0,0.530330061912537,154.188095092773,2.06066012382507,0.0,1.0,3.87132024765015,0.0,4.15165042877197,0
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,14.0,0.0,0.0,3.27602076530457,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.81649661064148,0.0,0.0,5.71997594833374,0.930903673171997,0.0,4.33237028121948,0.40824830532074,3.33237051963806,4.12132024765015,52.0400009155273,0.117851130664349,2.33237051963806,0.5,2.41421365737915,0.0,0.0,0.0,1.35998809337616,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.061121940612793,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0200450010597706,4.0,0.0,0.0,0.0,176.020004272461,2.0,0.00138093659188598,4.0,0.801336407661438,149.694702148438,0.0,2.38110160827637,-0.029267393052578,126.857109069824,0.0,2.0,2.0,91.5453491210938,0.0173704866319895,0.0,0.0,53.8754463195801,20.0,0.0,0.0,0.0,0.0,21.0899085998535,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,62.0,6.0,0.0,6.20668458938599,0.0,0.0,0.0240562614053488,2.19557762145996,0.0,0.200000002980232,0.0,0.0322748608887196,0.0,3.13915109634399,0.0,1.65096366405487,17.592321395874,2.18723678588867,0.0,15.8783264160156,1.36651206016541,22.2062301635742,10.0080718994141,88.5100021362305,0.779776215553284,22.5391273498535,0.428571432828903,6.01974439620972,0.430139660835266,0.0,,19.4236030578613,135.0,5.70230436325073,0.186881586909294,0.478860557079315,4.07534074783325,0.0674854218959808,0.0,,0.278170645236969,0.469695717096329,3.05712747573853,0.184786841273308,11.0769233703613,,0.408507853746414,1.92928433418274,3.0,0.75,0.0,0.0112488958984613,4.48148155212402,,0.0,1.22185516357422,133.070007324219,0.0,-0.0279140081256628,2.72108840942383,0.552248597145081,470.041442871094,0.0398475527763367,1.65096366405487,-0.0653604194521904,534.813110351562,0.868330419063568,0.0,18.0,704.638000488281,-0.0164732709527016,5.85380077362061,0.0680413842201233,640.5087890625,246.0,,1.20511829853058,0.0,0.146608799695969,394.561065673828,2.486496925354,0.398974478244781,,3.18600940704346,3.0,3.51411080360413,0
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,50.0,5.0,1.0,6.07311105728149,0.0,0.0,0.0240562614053488,0.25,1.0,0.0,0.0,0.0344681032001972,0.516397774219513,3.10437345504761,0.961124539375305,2.38110160827637,13.3234071731567,2.015958070755,1.04004192352295,12.3283681869507,1.3770934343338,15.6604595184326,8.26758480072021,46.5299987792969,0.799119412899017,18.0991134643555,0.5,5.29122352600098,0.425785154104233,1.0,,12.7670211791992,97.0,4.12667608261108,0.150117918848991,0.429475396871567,3.68572473526001,0.0575552992522717,0.0,,0.198160603642464,0.478892982006073,2.70473051071167,0.355402946472168,9.09090900421143,,0.424698114395142,1.62027525901794,3.0,1.0,1.0,-0.1446892619133,4.13265323638916,,0.0,0.786432921886444,251.029998779297,0.0,-0.0412480942904949,1.9753086566925,0.839766204357147,482.715423583984,0.0318100564181805,3.14734530448914,0.0059525347314775,534.674194335938,0.406526267528534,0.0,15.0,678.915405273438,-0.0751284211874008,6.23320865631104,0.0680413842201233,622.16748046875,150.0,,0.52578341960907,0.0,0.164266422390938,336.411285400391,1.63915002346039,0.19245009124279,,2.42161870002747,3.0,2.66466617584229,0
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,46.0,0.0,0.0,9.01828098297119,10.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.78426694869995,2.24067330360413,0.0,13.3599882125854,3.73654103279114,0.0,12.1661853790283,2.39213347434998,11.1661853790283,9.7781744003296,23.7900009155273,1.51471710205078,10.1661853790283,0.5,6.41421365737915,0.946066737174988,0.0,0.0,9.16618537902832,216.0,4.1819806098938,0.580581843852997,0.0,2.70710682868958,0.348033368587494,0.0,0.0,0.0,0.0,1.73743689060211,0.09846381098032,13.0,0.0,0.0,1.10355341434479,0.0,1.0,0.0,-0.0162158533930779,12.0,0.0,0.0,0.691941738128662,1069.01000976562,1.0,-0.0282709784805775,12.0,0.597507238388062,577.542541503906,0.0,17.1586456298828,-0.00442190608009696,554.667053222656,0.426776707172394,0.0,10.0,516.010498046875,-0.00031278096139431,0.0,0.0,467.214233398438,364.0,0.0,0.0,0.0,0.0,413.832092285156,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,40.0,6.0,0.0,4.65046167373657,0.0,0.0,0.0320750139653683,0.5,0.0,0.0,0.0,0.0143443830311298,0.0,2.49943876266479,0.0,0.0,10.9089260101318,1.59265899658203,0.0,10.2731170654297,0.967012107372284,12.7710237503052,6.69023466110229,34.1399993896484,0.549710214138031,10.660737991333,0.400000005960464,4.30453062057495,0.312413334846497,0.0,,6.49455308914185,69.0,3.6421070098877,0.0692608058452606,0.189957499504089,2.59263896942139,0.0234242789447308,0.0,,0.111803397536278,0.16965363919735,1.80083346366882,0.0571355521678925,7.11111116409302,,0.12663833796978,1.25044357776642,5.0,0.666666686534882,0.0,0.000768145197071135,3.23966932296753,,0.0,0.451184451580048,124.029998779297,0.0,-0.0163359250873327,2.0,0.487287044525146,326.585784912109,0.0124225998297334,6.08364343643188,-0.0120759401470423,350.343994140625,0.235702261328697,,9.0,409.316162109375,-0.000895114382728934,3.04182171821594,0.102062076330185,301.99365234375,88.0,,0.5,0.0,0.0589255653321743,126.101943969727,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.0,34.0,0.0,0.0,5.6019139289856,0.0,0.0,0.0,0.0,3.0,0.0,1.94416129589081,0.0,0.0,2.7056577205658,1.94196712970734,0.0,8.77446937561035,2.44656038284302,2.55577230453491,7.33209180831909,1.41644489765167,10.9962759017944,6.78445720672607,20.2299995422363,0.16666667163372,9.99627590179443,0.5,3.50403594970703,0.0,0.0,0.0,2.0,41.0,3.49683523178101,0.0,1.42323648929596,2.47417974472046,0.0,1.0,0.0,0.738465249538422,0.490902841091156,0.40824830532074,0.0841188654303551,8.0,1.0,0.120601132512093,0.0,0.0,1.0,0.0,-0.0306092798709869,2.51999998092651,0.0,0.0645497217774391,0.0,305.010009765625,3.0,-0.0112728346139193,2.22222232818604,0.788205206394196,341.209716796875,0.3379867374897,0.0,-8.96886267582886e-05,349.527862548828,0.0,0.0,9.0,432.374176025391,-8.76298727234825e-05,0.5,0.0,310.646331787109,62.0,0.0,1.33915197849274,0.0,0.0,57.6082992553711,2.93712306022644,0.696923434734344,0.0,1.63299322128296,0.0,0.40824830532074,0
+InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,78.0,0.0,0.0,10.2650566101074,3.0,3.0,0.0125000001862645,0.25,3.0,0.0,0.655185341835022,0.0369551926851273,0.0,5.77244710922241,3.62324571609497,2.67269611358643,28.0604515075684,4.32136821746826,3.44513130187988,18.9987106323242,3.25481605529785,29.6904029846191,12.3449354171753,100.099998474121,2.14066171646118,35.9934196472168,0.999000012874603,7.48443508148193,1.04178655147552,0.0,0.0,38.6536483764648,1935228928.0,6.53431987762451,0.636799693107605,1.84601128101349,5.59839677810669,0.135735049843788,1.0,0.0,0.741279900074005,2.50292420387268,4.94639730453491,0.345757186412811,17.0,1.0,2.28084921836853,2.32439947128296,0.0,999.0009765625,2.0,-0.207821100950241,6.80529308319092,0.0,0.0510310381650925,1.78029310703278,817.059997558594,3.0,0.177105411887169,3.0625,,1152.291015625,0.247892439365387,1.31037068367004,-0.282187759876251,1327.97204589844,0.470672875642776,0.0,29.0,1884.35693359375,0.139753714203835,4.22385740280151,0.0481125228106976,2085.41870117188,16000000000.0,0.0,1.35082602500916,3.0,0.206136032938957,1581.49328613281,3.90695214271545,0.70412415266037,0.0,7.42279386520386,0.0,7.93607807159424,0
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,58.0,7.0,2.0,6.64336585998535,0.0,0.0,0.0569202154874802,0.0,0.0,0.0,0.0,0.0284601077437401,0.0,3.92109823226929,0.0,1.0,12.3599882125854,2.60191416740417,0.0,13.3323707580566,1.78744292259216,16.3323707580566,8.22576808929443,12.8900003433228,1.17496716976166,14.1661853790283,0.428571432828903,5.96632671356201,0.74839848279953,0.0,,10.1661853790283,140.0,4.7961802482605,0.28460106253624,0.38490018248558,3.96632647514343,0.160140365362167,0.0,,0.16666667163372,0.487477600574493,3.21114253997803,0.0791390165686607,8.59171581268311,,0.477051168680191,2.55807828903198,9.0,0.75,2.0,-0.0437047258019447,4.296875,,0.0,1.17851126194,352.010009765625,0.0,0.000798790482804179,2.25,0.783207416534424,679.105163574219,0.0277777779847383,12.7816572189331,0.00336011056788266,758.779113769531,0.833333313465118,0.0,14.0,950.38134765625,-2.30874684348237e-05,9.02609539031982,0.20412415266037,821.53955078125,198.0,,0.333333343267441,0.0,0.117851130664349,539.418640136719,0.942809045314789,0.0833333358168602,,1.5,2.0,1.88561809062958,0
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,26.0,0.0,0.0,5.81999111175537,5.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.61535501480103,2.00414514541626,0.0,8.35998821258545,2.20288872718811,0.0,7.16618537902832,1.30767750740051,6.16618537902832,6.24264049530029,26.0200004577637,0.747890949249268,5.16618537902832,0.428571432828903,3.91421365737915,0.403838753700256,0.0,0.0,4.16618537902832,74.0,2.41421365737915,0.197168782353401,0.0,1.45710682868958,0.0721687823534012,0.0,0.0,0.0,0.0,0.853553414344788,0.0296331718564034,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0120891109108925,7.0,0.0,0.0,0.25,520.010009765625,2.0,-0.00252518872730434,7.19999980926514,0.9972003698349,323.898345947266,0.0,7.47342491149902,-0.000196016044355929,297.338684082031,0.125,1.0,5.0,255.672561645508,-6.19201682638959e-06,0.0,0.0,207.22102355957,84.0,0.0,0.0,0.0,0.0,156.612869262695,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,14.0,1.0,0.0,4.12959432601929,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.19801902770996,0.0,0.0,20.4255065917969,1.0765768289566,0.0,7.90347480773926,0.534522473812103,6.90347480773926,4.12132024765015,0.0,0.303045749664307,5.90347480773926,0.5,2.41421365737915,0.0,2.0,0.0,8.71275329589844,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0772592276334763,5.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0332078598439693,4.0,0.0,0.0,0.0,44.0200004577637,1.0,0.0113530382514,4.0,0.922166585922241,206.063125610352,0.0,2.38110160827637,-0.0365978591144085,174.897933959961,0.0,0.0,2.0,125.042137145996,0.0198230687528849,0.0,0.0,74.689338684082,20.0,2.0,0.0,0.0,0.0,28.1061096191406,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,56.0,6.0,1.0,6.99576091766357,0.0,0.0,0.0240562614053488,0.25,2.0,0.0,0.142857149243355,0.0326073467731476,0.40824830532074,3.52813720703125,1.73205077648163,3.14734530448914,14.3234071731567,2.43926572799683,2.63586664199829,13.3283681869507,1.58419382572174,17.9925518035889,9.13782787322998,46.5299987792969,0.93613600730896,18.3246440887451,0.428571432828903,5.64706563949585,0.494468659162521,0.0,,15.2093982696533,122.0,4.9724817276001,0.246500313282013,0.570359647274017,3.7779233455658,0.111205689609051,0.0,,0.306821972131729,0.611829042434692,2.89228701591492,0.334244310855865,10.0833330154419,,0.499862968921661,1.73592889308929,3.0,0.75,0.0,-0.120324537158012,4.296875,,0.0,1.13298404216766,352.029998779297,1.0,-0.0198374856263399,2.49307489395142,0.74851781129837,560.180541992188,0.0480966828763485,1.65096366405487,-0.0936195105314255,621.234375,0.607878863811493,0.0,16.0,806.11376953125,0.104990802705288,6.83080291748047,0.0680413842201233,735.420654296875,197.0,,0.909242510795593,1.0,0.155437618494034,458.888580322266,1.93399572372437,0.232307806611061,,2.79964995384216,3.0,2.8740599155426,0
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,56.0,5.0,1.0,7.95972204208374,0.0,0.0,0.020833333954215,0.16666667163372,1.0,0.0,0.0,0.0707661062479019,0.516397774219513,3.99703764915466,0.711378633975983,3.53277564048767,57.5814971923828,3.02578258514404,1.27788615226746,18.9810428619385,2.01125001907349,28.9658107757568,9.13782787322998,46.5299987792969,1.27715063095093,38.9343490600586,0.333333343267441,5.68507051467896,0.738096058368683,1.0,,33.1598777770996,112.0,4.75040674209595,0.302216380834579,0.887118935585022,4.08406734466553,0.111021906137466,0.0,,0.494525671005249,1.08039379119873,2.81586194038391,0.373808860778809,10.0833330154419,,1.20313084125519,2.07271194458008,2.0,0.5,1.0,-0.150770723819733,4.296875,,0.0,1.08724701404572,229.039993286133,0.0,-0.0715376883745193,2.25,0.604467511177063,691.631530761719,0.076562725007534,1.5,0.092466413974762,774.900512695312,0.454138457775116,0.0,17.0,1013.08978271484,-0.1163340061903,6.60385465621948,0.0555555559694767,940.744995117188,190.0,,0.798943161964417,0.0,0.189678534865379,562.1337890625,2.07417607307434,0.232307806611061,,2.80964088439941,4.0,3.7756769657135,0
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,78.0,11.0,1.0,8.45986270904541,0.0,0.0,0.0598527938127518,0.25,0.0,0.0,0.0,0.0394060574471951,0.70710676908493,4.82401323318481,0.0,3.14734530448914,18.3234062194824,3.21972107887268,0.0,18.3283672332764,2.07771754264832,24.7670211791992,11.3804693222046,46.5299987792969,1.29680478572845,24.3209190368652,0.444444447755814,7.7708568572998,0.783696174621582,0.0,,21.2056732177734,238.0,6.64261770248413,0.284300923347473,0.459655255079269,5.33859014511108,0.144257128238678,0.0,,0.246426552534103,0.52942305803299,4.31372308731079,0.308171808719635,12.4567470550537,,0.504244685173035,3.08332085609436,9.0,0.800000011920929,1.0,-0.16556915640831,6.07438039779663,,0.0,1.59447717666626,489.029998779297,0.0,0.0665507242083549,3.49519896507263,0.331647902727127,821.005004882812,0.0306620299816132,10.1548261642456,-0.130318507552147,919.78564453125,0.992761492729187,0.0,21.0,1172.68969726562,0.0945027992129326,11.4499855041504,0.185395404696465,1072.47143554688,459.0,,0.811611413955688,1.0,0.203614637255669,814.431091308594,1.87561523914337,0.19245009124279,,2.97497844696045,3.0,3.57279539108276,0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,46.0,5.0,1.0,5.13186311721802,1.0,2.0,0.0867033451795578,0.0,0.0,0.0,0.0,0.0820131227374077,0.0,3.17370295524597,0.0,1.0,9.77446937561035,2.20618438720703,0.0,10.6641836166382,1.6015739440918,13.9962759017944,6.10444784164429,13.1400003433228,1.12212014198303,9.66418361663818,0.25,4.46632671356201,0.609799146652222,0.0,,4.33209180831909,70.0,3.73552012443542,0.268060028553009,0.383061289787292,3.21632647514343,0.133440062403679,0.0,,0.160987630486488,0.517322719097137,2.68676519393921,0.145050957798958,5.76000022888184,,0.391456961631775,1.77903914451599,4.0,0.333333343267441,0.0,-0.0684775412082672,2.31952667236328,,0.0,0.93685632944107,252.009994506836,1.0,-0.00928083527833223,0.996539771556854,0.669159293174744,446.05419921875,0.0240562614053488,6.86171770095825,0.00477154599502683,506.601531982422,0.560395419597626,0.0,9.0,660.2373046875,0.000461352872662246,6.6689920425415,0.25,429.914581298828,79.0,,0.333333343267441,0.0,0.294627815485001,172.57861328125,0.942809045314789,0.0833333358168602,,1.5,2.0,1.41421353816986,0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,36.0,5.0,1.0,4.88675117492676,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0438152849674225,0.0,2.61004233360291,1.63299322128296,0.333333343267441,8.35998821258545,1.91068363189697,1.0,8.16618537902832,1.07735025882721,10.3323707580566,5.98312759399414,26.0200004577637,0.566452920436859,7.33237028121948,0.400000005960464,3.78769373893738,0.414672315120697,0.0,,2.16618514060974,58.0,3.3650438785553,0.087630569934845,0.303561210632324,2.30453038215637,0.0,0.0,,0.262891709804535,0.239411175251007,1.4267463684082,0.0168173983693123,6.125,,0.286372244358063,1.30473780632019,4.0,0.666666686534882,0.0,-0.00572856608778238,2.51999998092651,,0.0,0.333333343267441,233.009994506836,1.0,-0.0038037549238652,1.79999995231628,0.538893818855286,381.779815673828,0.0,3.30192732810974,-0.000120649856398813,402.901947021484,0.0,1.0,7.0,478.589752197266,0.00435938173905015,5.65685415267944,0.0833333358168602,320.166900634766,62.0,,0.577350258827209,0.0,0.16666667163372,85.6713714599609,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,56.0,5.0,1.0,6.44297456741333,0.0,0.0,0.0240562614053488,0.655185341835022,1.0,0.0,0.0,0.0335447043180466,0.825481832027435,3.25174403190613,0.646330416202545,3.14734530448914,15.0978765487671,2.19303369522095,1.15470051765442,13.6604595184326,1.38662433624268,18.7670211791992,9.13782787322998,66.7600021362305,0.802601516246796,19.3209190368652,0.428571432828903,5.64706563949585,0.451205492019653,0.0,,16.3159580230713,122.0,4.94489479064941,0.172207355499268,0.443208485841751,3.87270736694336,0.0575424358248711,0.0,,0.252920776605606,0.482378453016281,2.83691382408142,0.398556590080261,10.0833330154419,,0.452755302190781,1.76171231269836,3.0,0.75,1.0,-0.212508544325829,4.296875,,0.0,1.07993745803833,268.040008544922,0.0,0.112766079604626,2.49307489395142,0.921269237995148,513.280578613281,0.0306620299816132,1.65096366405487,-0.184617355465889,571.369995117188,0.384399861097336,0.0,16.0,738.917419433594,0.140194565057755,6.83080291748047,0.0680413842201233,668.218933105469,195.0,,0.896162390708923,1.0,0.175366476178169,419.183258056641,1.90891540050507,0.19245009124279,,2.84120488166809,3.0,3.27486515045166,0
+InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.0,72.0,5.0,1.0,9.61207675933838,0.0,0.0,0.0277777779847383,0.0,4.0,0.0,1.41421353816986,0.0252291187644005,0.5,4.87404251098633,4.11895322799683,0.965489387512207,16.9089260101318,4.38262033462524,2.96636366844177,16.3286457061768,2.12076687812805,23.5455856323242,11.4746913909912,41.8199996948242,1.1740300655365,20.8266448974609,0.444444447755814,6.93087005615234,0.685666978359222,0.0,,16.3286457061768,205.0,6.83279705047607,0.394368141889572,1.38607585430145,4.50412368774414,0.193701833486557,0.0,,1.44219958782196,1.32890009880066,2.99987840652466,0.280054688453674,13.0666666030884,,1.10385501384735,2.17652297019958,4.0,0.800000011920929,0.0,-0.258700877428055,5.36507940292358,,0.25,1.47153210639954,814.030029296875,3.0,0.197142720222473,4.16528940200806,0.862503409385681,821.576171875,0.25,3.30192732810974,-0.0864437744021416,907.843078613281,0.898810923099518,0.0,19.0,1205.78479003906,0.00556366657838225,6.29469060897827,0.0833333358168602,1057.46923828125,402.0,,2.00316214561462,1.0,0.100592233240604,778.371337890625,2.72374987602234,0.433012694120407,,3.11561489105225,2.0,3.27341508865356,0
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,46.0,6.0,1.0,5.79499959945679,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0299263969063759,0.0,3.06416654586792,1.09204828739166,1.65096366405487,11.1344566345215,2.18164896965027,1.5,10.4982776641846,1.29315364360809,13.9965543746948,7.56047773361206,43.0900001525879,0.757660746574402,11.9965543746948,0.400000005960464,4.69837713241577,0.455443143844604,0.0,,7.99655437469482,80.0,4.27587413787842,0.141496062278748,0.428652435541153,2.91976571083069,0.0586770139634609,0.0,,0.281620442867279,0.401548266410828,2.08652830123901,0.138882786035538,8.10000038146973,,0.392436563968658,1.57210290431976,4.0,0.666666686534882,0.0,-0.0349896587431431,3.40828394889832,,0.0,0.603098630905151,271.019989013672,1.0,-0.027365155518055,2.28571438789368,0.743230164051056,485.870361328125,0.0340206921100616,3.53277564048767,0.00495337741449475,527.351806640625,0.328532844781876,1.0,11.0,653.701843261719,-0.0306391548365355,6.4474196434021,0.0833333358168602,523.302856445312,117.0,,0.788675129413605,1.0,0.131445854902267,284.541778564453,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,54.0,5.0,1.0,6.91035461425781,0.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0299263969063759,0.5,3.76407265663147,1.28268933296204,1.31037068367004,13.9089260101318,2.34247875213623,0.685006737709045,13.1624612808228,1.42181777954102,17.1031150817871,8.97469139099121,52.3199996948242,0.83363002538681,15.9928302764893,0.5,5.73638200759888,0.517934501171112,0.0,,11.8266448974609,140.0,4.78591108322144,0.210588991641998,0.352952837944031,3.60926818847656,0.0745145007967949,0.0,,0.221225038170815,0.357405811548233,2.54594278335571,0.287610024213791,10.0833330154419,,0.359788745641708,1.79513692855835,4.0,1.0,1.0,-0.189837872982025,4.88888883590698,,0.0,1.08662402629852,397.029998779297,2.0,0.0801753774285316,3.11418676376343,0.910414338111877,554.621887207031,0.0138888889923692,3.83851957321167,-0.0148130692541599,599.886474609375,0.424757897853851,1.0,14.0,737.0263671875,-0.0068562775850296,7.73231601715088,0.0833333358168602,642.913269042969,211.0,,0.6910440325737,1.0,0.131445854902267,414.201385498047,1.42846834659576,0.117851130664349,,1.72322940826416,2.0,2.0198929309845,0
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,56.0,5.0,1.0,6.61525297164917,0.0,0.0,0.0240562614053488,0.721124768257141,0.0,0.0,0.0,0.0519244112074375,0.0,3.41811323165894,0.0,1.65096366405487,22.3961486816406,2.48797702789307,0.0,15.5569467544556,1.66157364845276,22.0065898895264,9.13782787322998,51.2099990844727,0.897115290164948,24.1801338195801,0.5,5.64706563949585,0.55580198764801,1.0,,18.2086448669434,112.0,4.96276092529297,0.243003889918327,0.685956537723541,3.87022233009338,0.0578331165015697,0.0,,0.358800143003464,0.63110363483429,2.6262321472168,0.223125174641609,10.0833330154419,,0.642725229263306,1.93356513977051,3.0,1.0,1.0,-0.0529836043715477,4.296875,,0.0,1.26579093933105,124.050003051758,0.0,0.0025620695669204,2.49307489395142,0.756662487983704,562.629028320312,0.0669770687818527,2.62074136734009,-0.0273873843252659,632.089904785156,0.419323533773422,0.0,16.0,813.698608398438,-0.0240137260407209,7.48569059371948,0.0680413842201233,718.919677734375,195.0,,0.902368903160095,0.0,0.155437618494034,399.850280761719,2.06622362136841,0.284517794847488,,2.33734011650085,3.0,2.81630682945251,0
+InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,40.0,0.0,0.0,4.29499959945679,5.0,0.0,0.0320750139653683,0.5,0.0,0.0,0.0,0.0160375069826841,0.0,2.36480784416199,0.0,1.0,14.2127227783203,1.46808743476868,0.0,9.66418361663818,0.891640186309814,12.4386529922485,6.69023466110229,40.1300010681152,0.506194233894348,10.3283681869507,0.999000012874603,4.30453062057495,0.287289351224899,0.0,,6.32836771011353,820130816.0,3.6421070098877,0.054755475372076,0.130245730280876,2.59263896942139,0.0130945695564151,0.0,,0.0833333358168602,0.122617043554783,1.80083346366882,0.264795362949371,10.0,,0.0868304893374443,1.25044357776642,5.0,999.0009765625,1.0,-0.138900905847549,4.76033067703247,,0.0,0.451184451580048,106.029998779297,0.0,0.0180205646902323,3.11111116409302,,357.433959960938,0.0,6.08364343643188,-0.010925030335784,383.633331298828,0.235702261328697,0.0,9.0,450.459320068359,-0.000577134662307799,4.74510288238525,0.102062076330185,335.864044189453,9000000512.0,,0.5,1.0,0.0589255653321743,144.976303100586,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,16.0,0.0,0.0,3.86180734634399,2.0,1.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,2.026038646698,1.41421353816986,0.0,5.35998821258545,1.38553214073181,1.41421353816986,4.16618537902832,0.643950521945953,4.33237028121948,4.28445720672607,26.0200004577637,0.0,2.16618514060974,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.235702261328697,0.81649661064148,0.0,1.0,0.0,0.235702261328697,0.0,0.0,0.0270461514592171,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.00855119153857231,2.25,0.0,0.0,0.0,205.009994506836,2.0,-0.00479202764108777,4.0,0.603693246841431,167.088851928711,0.0,0.0,-0.000179856477188878,146.767623901367,0.0,1.0,2.0,127.914947509766,0.0,1.0,0.0,53.1194877624512,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,50.0,5.0,1.0,5.55870962142944,0.0,0.0,0.0277777779847383,0.814325273036957,0.0,0.0,0.0,0.0284601077437401,0.0,2.94048285484314,0.0,1.0,13.6833953857422,1.93377661705017,0.0,12.6052093505859,1.26041793823242,16.1031150817871,8.26758480072021,51.2099990844727,0.753454267978668,16.4911079406738,0.400000005960464,5.25321865081787,0.402285575866699,1.0,,14.3763866424561,89.0,4.36065673828125,0.119209244847298,0.372172027826309,3.34855341911316,0.0405527837574482,0.0,,0.185150861740112,0.41628423333168,2.62088251113892,0.198114588856697,9.09090900421143,,0.34151828289032,1.79927670955658,4.0,0.666666686534882,1.0,-0.0441579595208168,4.13265323638916,,0.0,0.702221035957336,146.039993286133,0.0,0.00398724107071757,2.21453285217285,0.572630226612091,438.410339355469,0.0322748608887196,5.08567523956299,-0.0457524955272675,487.488220214844,0.34432190656662,0.0,14.0,608.963317871094,-0.0845037698745728,5.67623996734619,0.0833333358168602,533.755615234375,150.0,,0.636082768440247,0.0,0.107038088142872,303.690582275391,1.48758697509766,0.20412415266037,,2.22699189186096,2.0,2.58764219284058,0
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,42.0,5.0,1.0,6.49983787536621,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0786107331514359,0.0,3.37192726135254,1.31037068367004,1.65096366405487,24.4255065917969,2.73196339607239,1.31037068367004,12.9034748077393,1.81413245201111,19.8069496154785,6.85337114334106,0.0,0.953808188438416,25.519702911377,0.400000005960464,4.19837713241577,0.607593774795532,0.0,0.0,9.85521221160889,67.0,3.87279200553894,0.20446702837944,0.916017174720764,2.86036610603333,0.0309294778853655,0.0,0.0,0.493993490934372,0.812237024307251,1.81676292419434,0.0567921362817287,7.11111116409302,,0.97514134645462,1.33160018920898,3.0,0.666666686534882,0.0,-0.0130182961001992,2.72222232818604,,0.0,0.504473328590393,153.020004272461,1.0,-0.0301889162510633,1.70414197444916,0.630787193775177,558.776123046875,0.107142858207226,1.65096366405487,0.0164602305740118,607.754333496094,0.0680413842201233,0.0,10.0,758.986755371094,0.00230045220814645,5.85380077362061,0.0680413842201233,574.710144042969,84.0,,0.760079681873322,0.0,0.20412415266037,200.168319702148,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,58.0,6.0,1.0,8.46462917327881,0.0,0.0,0.020833333954215,0.0,1.0,0.0,0.0,0.0812850072979927,0.0,4.31564807891846,0.577350258827209,5.67623996734619,35.9127311706543,3.44222593307495,1.91925978660583,18.1873035430908,2.70807790756226,29.3746089935303,9.30096530914307,17.0699996948242,1.4663097858429,47.7518539428711,0.5,5.53658103942871,0.726183891296387,0.0,0.0,33.0676116943359,106.0,5.180739402771,0.410944193601608,1.59148192405701,4.21390581130981,0.127988070249557,0.0,0.0,0.621367633342743,1.86304497718811,2.82970356941223,0.213363349437714,10.0833330154419,0.0,2.01121258735657,1.69728994369507,2.0,1.0,0.0,-0.0360704883933067,3.80622839927673,,0.0,1.07184708118439,157.039993286133,1.0,-0.0591859854757786,2.04081630706787,0.830754339694977,839.675109863281,0.243524208664894,1.0,-0.0200085733085871,951.560607910156,0.382597297430038,0.0,18.0,1275.64880371094,-0.000469412509119138,5.08567523956299,0.0555555559694767,1187.52648925781,185.0,,1.09001851081848,1.0,0.198741674423218,657.121887207031,2.73249387741089,0.461844056844711,,3.65220069885254,4.0,4.5040488243103,0
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,40.0,1.0,0.0,7.85799598693848,7.0,7.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,4.76478433609009,3.57028555870056,0.0,11.7744693756104,3.21978211402893,0.70710676908493,10.3320922851562,1.88239216804504,10.6641836166382,8.52709770202637,17.0699996948242,1.15427553653717,8.33209228515625,0.444444447755814,5.27005577087402,0.691196084022522,0.0,0.0,7.33209180831909,139.0,3.95028901100159,0.400361090898514,0.102062076330185,2.13502788543701,0.220598042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.33291590213776,0.121041655540466,11.0,0.0,0.0510310381650925,0.817513883113861,0.0,0.800000011920929,0.0,-0.0234891343861818,8.10000038146973,1.0,0.0,0.489681273698807,790.010009765625,2.0,-0.0351925380527973,10.0,0.919630527496338,470.746429443359,0.0,9.33325862884521,-0.00172985868994147,451.030609130859,0.283756941556931,0.0,8.0,432.645965576172,-0.000106062878330704,2.07099652290344,0.0,360.496765136719,212.0,0.0,0.40824830532074,1.0,0.0,306.642181396484,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,46.0,5.0,1.0,5.20382833480835,0.0,0.0,0.0277777779847383,0.25,0.0,0.0,0.0,0.0263114888221025,0.0,2.77456378936768,0.0,2.38110160827637,11.9089260101318,1.86575591564178,0.0,10.8303689956665,1.1591705083847,14.7159271240234,7.56047773361206,64.3099975585938,0.673885881900787,13.9928302764893,0.400000005960464,4.71521425247192,0.349902540445328,0.0,,10.6565818786621,76.0,4.16961240768433,0.101720884442329,0.351003617048264,3.03412985801697,0.0325227901339531,0.0,,0.192620202898979,0.361334472894669,2.33534574508667,0.157259330153465,8.10000038146973,,0.282295405864716,1.34171581268311,4.0,0.666666686534882,1.0,-0.0620666518807411,3.40828394889832,,0.0,0.565641164779663,199.029998779297,0.0,0.0165683850646019,1.99111115932465,0.617849290370941,451.836090087891,0.0347713306546211,3.96540641784668,-0.0794019550085068,495.088043212891,0.240562617778778,0.0,12.0,618.068481445312,0.0469016917049885,5.55315780639648,0.0833333358168602,516.705200195312,114.0,,0.705118358135223,1.0,0.131445854902267,269.640167236328,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,1.0,10.0,0.0,0.0,2.23167061805725,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.95845627784729,1.41421353816986,0.0,4.77446889877319,0.362238019704819,0.0,3.33209204673767,0.0912870913743973,2.33209204673767,3.41421365737915,20.2299995422363,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.110649704933167,4.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0633222535252571,3.0,0.0,0.0,0.0,37.0099983215332,1.0,0.00563787436112761,4.0,0.766103208065033,71.0493621826172,0.0,1.0,0.00235952413640916,56.3414535522461,0.0,0.0,1.0,34.5546264648438,0.0,0.0,0.0,13.6344547271729,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,54.0,5.0,1.0,6.78021812438965,0.0,1.0,0.0277777779847383,0.25,1.0,0.0,0.0,0.0263114888221025,0.70710676908493,3.70498728752136,1.19921183586121,2.38110160827637,14.3234071731567,2.23761916160583,0.766309440135956,13.3283681869507,1.39939546585083,17.434928894043,8.97469139099121,46.5299987792969,0.855097234249115,17.6567363739014,0.428571432828903,5.75321865081787,0.476944953203201,0.0,,15.5414896011353,127.0,4.6915545463562,0.181889340281487,0.355696588754654,3.65274381637573,0.0697719752788544,0.0,,0.17838516831398,0.412004142999649,2.85972309112549,0.332711815834045,10.0833330154419,,0.386286795139313,1.74069023132324,4.0,0.75,1.0,-0.188510850071907,4.88888883590698,,0.0,0.875942349433899,352.029998779297,2.0,0.0865993350744247,2.77777767181396,0.777278423309326,528.716003417969,0.0306620299816132,4.11402320861816,-0.145152628421783,576.44873046875,0.39510440826416,0.0,15.0,713.830993652344,0.106863349676132,6.5518536567688,0.0833333358168602,652.102233886719,201.0,,0.607487261295319,1.0,0.131445854902267,444.520233154297,1.49967288970947,0.19245009124279,,2.34221935272217,2.0,2.66876363754272,0
+InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,114.0,1.0,1.0,14.5432252883911,7.0,7.0,0.0926977023482323,0.0,4.0,0.0,2.72879838943481,0.369528621435165,0.0,8.65949440002441,11.6761655807495,1.65096366405487,21.7744693756104,8.75002002716064,5.27979898452759,22.3320922851562,6.69780969619751,35.9962768554688,15.8889055252075,20.2299995422363,5.34629487991333,38.6641845703125,0.444444447755814,9.6227741241455,3.58375120162964,1.0,0.0,33.3320922851562,311.0,10.1181087493896,2.90827965736389,4.86006927490234,7.80978631973267,1.51866102218628,2.0,0.0,2.67432928085327,8.24303817749023,5.94824552536011,0.0759923309087753,17.3553714752197,1.0,10.6973104476929,4.10929584503174,0.0,0.800000011920929,2.0,-0.0219053737819195,5.8938775062561,0.0,0.413262367248535,3.61697745323181,2716.01000976562,4.0,-0.0146848103031516,3.34710741043091,0.831937789916992,1800.93994140625,0.642952680587769,8.20534992218018,0.00042645403300412,2149.39819335938,1.88678872585297,0.0,38.0,3247.13940429688,-0.00877075642347336,9.32338905334473,0.0991435572504997,3408.63134765625,856.0,0.0,3.40596508979797,1.0,0.406962960958481,2788.46508789062,6.01308012008667,0.701981246471405,0.0,9.6026554107666,0.0,12.3006086349487,2
+InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,48.0,0.0,0.0,9.43906593322754,6.0,0.0,0.0320750139653683,0.0,3.0,0.0,1.5,0.0226804614067078,0.0,4.38555717468262,4.02369213104248,0.0,121.998649597168,4.66757917404175,1.5,10.664740562439,2.06756949424744,14.3323707580566,7.61288404464722,0.0,1.18511736392975,11.3323707580566,0.999000012874603,4.60517168045044,0.679265797138214,0.0,,7.16618537902832,-1474836480.0,4.70095920562744,0.281063169240952,1.71438097953796,2.82991647720337,0.136082768440247,0.0,,1.88561809062958,1.64145445823669,1.96861410140991,0.114621914923191,11.0,,1.37862288951874,1.3690824508667,5.0,999.0009765625,0.0,-0.0831901207566261,4.13265323638916,,0.353553384542465,0.535074770450592,466.019989013672,0.0,0.0192621946334839,3.26530623435974,,615.638793945312,0.353553384542465,6.08364343643188,0.00600936589762568,634.633850097656,0.306186228990555,0.0,11.0,823.591674804688,0.000586918380577117,3.04182171821594,0.102062076330185,623.849670410156,10000000000.0,,1.51036298274994,0.0,0.0510310381650925,347.911804199219,1.86188173294067,0.433012694120407,,2.10315251350403,1.0,2.15055680274963,0
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,38.0,0.0,0.0,5.76720476150513,0.0,6.0,0.0559016987681389,0.0,0.0,0.0,0.0,0.0395284704864025,0.0,3.56403827667236,0.0,0.0,10.079963684082,2.38031601905823,0.0,9.99711132049561,1.65494298934937,10.9971113204956,6.52709770202637,41.2900009155273,1.11732602119446,8.7199764251709,0.5,4.43185186386108,0.688116431236267,0.0,0.0,5.4985556602478,81.0,3.29271101951599,0.22266361117363,0.335410207509995,2.42166829109192,0.101545244455338,0.0,1.0,0.15811388194561,0.413523942232132,1.88406312465668,0.19924034178257,7.11111116409302,0.0,0.328457921743393,1.30929589271545,0.0,1.0,0.0,-0.104994580149651,3.92000007629395,0.0,0.0,0.492799282073975,504.029998779297,6.0,-0.105872131884098,2.38016533851624,0.788469195365906,435.182708740234,0.0,6.67872285842896,0.154904410243034,454.316772460938,0.246399641036987,1.0,8.0,511.097747802734,-0.0168253853917122,0.0,0.102062076330185,393.428100585938,94.0,0.0,0.20412415266037,0.0,0.0721687823534012,209.217834472656,0.433012694120407,0.0,0.0,0.654647946357727,0.0,0.637136876583099,0
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,42.0,2.0,0.0,8.80336093902588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.15168046951294,0.0,3.96540641784668,56.2765197753906,3.80350112915039,0.0,20.7104244232178,2.5200629234314,43.0394058227539,8.309401512146,0.0,0.926330506801605,62.2741928100586,0.400000005960464,4.46410179138184,0.321428567171097,0.0,0.0,46.6579627990723,70.0,4.20626735687256,0.0,2.15638256072998,2.93247842788696,0.0,0.0,0.0,0.926330506801605,1.89696860313416,1.2142448425293,0.195325762033463,10.0,0.0,2.23559403419495,0.444444447755814,0.0,0.666666686534882,2.0,-0.0433839522302151,4.0,0.0,0.0,0.0,9.0600004196167,0.0,-0.0667404532432556,3.11111116409302,0.622783362865448,849.533142089844,0.444822877645493,0.0,-0.00285590719431639,898.04638671875,0.0,0.0,12.0,1062.17541503906,-0.0309224259108305,0.0,0.0,919.217224121094,121.0,6.0,1.05156683921814,4.0,0.0,542.155151367188,2.42848968505859,0.496011286973953,0.0,2.26581168174744,0.0,2.60712242126465,0
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,58.0,5.0,2.0,7.61746168136597,0.0,1.0,0.0320750139653683,0.0,1.0,0.0,0.5,0.0226804614067078,0.5,4.06471395492554,1.93749153614044,1.31037068367004,14.5489377975464,2.84206128120422,2.78495335578918,13.9962759017944,1.56121611595154,17.7707443237305,9.6817979812622,26.2999992370605,0.846315920352936,16.3246440887451,0.5,6.19837713241577,0.511972844600677,0.0,,9.99627590179443,163.0,5.30268716812134,0.220041275024414,0.429125070571899,3.89307284355164,0.100851751863956,0.0,,0.336294502019882,0.313521504402161,2.30774211883545,0.273807913064957,11.0769233703613,,0.260930955410004,1.75152254104614,5.0,1.0,2.0,-0.19857931137085,5.671875,,0.0,0.941583514213562,469.019989013672,2.0,0.113355398178101,4.15224933624268,0.700062930583954,617.083984375,0.0294627826660872,7.73231601715088,-0.0566760562360287,654.369567871094,0.563737988471985,0.0,14.0,771.837951660156,0.00409133639186621,5.66530609130859,0.102062076330185,647.779174804688,280.0,,0.773159742355347,2.0,0.0721687823534012,440.771453857422,1.64011943340302,0.235702261328697,,1.18986868858337,1.0,1.27373421192169,1
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,10.0,0.0,0.0,2.99532055854797,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.61801147460938,0.0,0.0,12.4872226715088,0.790553510189056,0.0,5.28382921218872,0.253546267747879,4.28382921218872,3.41421365737915,20.2299995422363,0.0,3.93198561668396,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.144259199500084,4.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0369667001068592,3.0,0.0,0.0,0.0,52.0200004577637,2.0,-0.0696160346269608,4.0,0.429837912321091,101.964263916016,0.0,1.0,0.034453134983778,81.2007675170898,0.0,0.0,1.0,48.2859039306641,0.0,0.0,0.0,18.0514488220215,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,24.0,6.0,0.0,3.46410155296326,0.0,0.0,0.0370370373129845,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,6.0,1.15470051765442,0.0,6.0,0.666666686534882,6.0,4.24264049530029,0.0,0.38490018248558,3.0,0.0,3.0,0.222222223877907,0.0,,0.0,36.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,,0.0,0.0,1.06066012382507,0.0,4.16666650772095,,0.0,0.75,6.0,0.0,0.0,0.0,2.22222232818604,,0.0,0.0,114.0,0.0,0.0,1.33333337306976,0.282414197921753,233.878387451172,0.0,9.1254653930664,0.0,233.878387451172,0.0,0.0,3.0,233.878387451172,0.0,0.0,0.125,116.939193725586,27.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,48.0,6.0,0.0,9.4937973022461,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.132064506411552,0.0,4.82424879074097,0.0,3.53277564048767,140.548736572266,4.34239101409912,0.0,27.2901191711426,2.64847993850708,48.5802383422852,7.72361469268799,20.2299995422363,2.79326272010803,63.3041877746582,0.400000005960464,4.60906076431274,0.736177682876587,0.0,,154.064392089844,76.0,4.39026069641113,0.70320862531662,1.43194711208344,3.34344482421875,0.0365962535142899,0.0,,0.95017522573471,2.99095296859741,2.35571956634521,0.114106245338917,8.10000038146973,,2.79625225067139,1.30466866493225,2.0,0.666666686534882,0.0,-0.0149421878159046,2.93877553939819,,0.0,0.69780433177948,79.0400009155273,0.0,-0.0450074598193169,1.75,0.538757979869843,895.823791503906,0.12677313387394,0.5,-0.0095881773158908,992.0908203125,0.111111111938953,0.0,13.0,1282.87463378906,-0.0061816917732358,5.11154460906982,0.0555555559694767,1084.181640625,110.0,,0.952529728412628,0.0,0.222222223877907,494.115631103516,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,68.0,11.0,2.0,7.68175077438354,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,4.52549123764038,0.0,2.38110160827637,14.7744693756104,3.06117486953735,0.0,15.3320922851562,2.07195544242859,19.6641845703125,9.8031187057495,17.0699996948242,1.34572184085846,19.3283672332764,0.5,6.87700986862183,0.863253831863403,0.0,0.0,15.3283681869507,183.0,5.65529680252075,0.331733167171478,0.461675941944122,4.78679990768433,0.186564221978188,0.0,0.0,0.217697709798813,0.573766946792603,3.70480060577393,0.12397638708353,10.5155553817749,,0.606190621852875,2.8459792137146,10.0,1.0,0.0,-0.0403015948832035,5.18559551239014,,0.0,1.33883595466614,443.010009765625,0.0,-0.018432579934597,2.75,0.720762670040131,802.380126953125,0.0340206921100616,13.9952611923218,-0.00318840402178466,900.847961425781,0.916116058826447,0.0,18.0,1142.41369628906,-6.70578083372675e-05,11.7705345153809,0.20412415266037,1041.45471191406,307.0,,0.52578341960907,1.0,0.117851130664349,766.976013183594,1.54151904582977,0.19245009124279,,2.28553605079651,2.0,2.983478307724,0
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,36.0,0.0,0.0,6.8520302772522,4.0,5.0,0.0,0.0,2.0,0.0,0.125,0.0,0.5,3.96469044685364,3.05521059036255,0.0,11.5489377975464,2.26212787628174,0.516397774219513,9.99627590179443,1.28977942466736,10.7707452774048,7.81999111175537,26.2999992370605,0.752493977546692,8.99627590179443,0.5,4.80806064605713,0.350261896848679,0.0,0.0,7.99627590179443,107.0,3.38962864875793,0.189177498221397,0.0833333358168602,2.08195114135742,0.0721687823534012,0.0,0.0,0.0589255653321743,0.100592233240604,1.37993609905243,0.268475741147995,10.0,0.0,0.0711294487118721,0.637136876583099,0.0,1.0,1.0,-0.166817396879196,7.11111116409302,1.0,0.0,0.420630484819412,535.02001953125,3.0,0.0585951693356037,7.0,0.922808766365051,364.535552978516,0.0,4.32963848114014,-0.0217748712748289,348.049713134766,0.144337564706802,0.0,8.0,337.183746337891,-0.00472356239333749,2.30526971817017,0.0,292.670379638672,150.0,0.0,0.288675129413605,1.0,0.0,241.074554443359,0.40824830532074,0.0,1.0,0.492799282073975,0.0,0.348461717367172,0
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,42.0,0.0,0.0,8.22474479675293,0.0,0.0,0.0,0.0,6.0,0.0,4.94815444946289,0.0,0.0,4.22474479675293,0.0,0.0,15.1277532577515,6.98042106628418,0.0,11.3395700454712,1.83711731433868,23.0187110900879,7.707106590271,25.2999992370605,2.75567603111267,6.0,0.5,3.70710682868958,0.0,0.0,0.0,9.0,52.0,5.29809713363647,0.0,1.83711731433868,1.06066012382507,0.0,0.0,0.0,4.67423439025879,6.12372446060181,1.5909903049469,0.0244091507047415,9.0,0.0,4.59279346466064,0.0,0.0,1.0,0.0,-0.00873476453125477,2.31952667236328,0.0,1.22474491596222,0.0,604.010009765625,6.0,-0.00707833096385002,8.0,0.34808212518692,675.666687011719,0.0,0.0,0.00255358102731407,712.807495117188,0.0,0.0,6.0,906.790893554688,0.00105493958108127,0.0,0.0,487.81640625,88.0,0.0,3.12132024765015,0.0,0.0,494.99853515625,1.06066012382507,0.0,0.0,3.5355339050293,0.0,2.65165042877197,0
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,70.0,4.0,2.0,8.4423942565918,0.0,0.0,0.0240562614053488,0.142857149243355,2.0,0.0,0.111111111938953,0.0379451513290405,1.06904494762421,4.15970230102539,1.34164083003998,4.50879764556885,18.4578647613525,2.78519296646118,2.45254445075989,17.1587371826172,1.8779730796814,23.2096767425537,11.4222850799561,78.620002746582,1.10339856147766,25.8194751739502,0.444444447755814,7.09575414657593,0.63902074098587,0.0,0.0,22.0960388183594,195.0,5.98533487319946,0.30256861448288,0.649527430534363,5.09976768493652,0.149044290184975,0.0,,0.322168797254562,0.730073213577271,3.45949649810791,0.57926207780838,13.0666666030884,,0.707446336746216,2.35127067565918,3.0,0.800000011920929,2.0,-0.393903344869614,5.91499996185303,,0.0,1.43741416931152,466.049987792969,0.0,0.214499562978745,3.22560000419617,0.763081014156342,723.374877929688,0.0499732792377472,1.65096366405487,-0.129430592060089,813.697204589844,1.00514221191406,1.0,22.0,1074.78247070312,0.0274391509592533,8.09800910949707,0.0680413842201233,1065.10693359375,378.0,,1.00985622406006,2.0,0.146608799695969,779.27294921875,2.60575413703918,0.310301214456558,,3.60367035865784,3.0,4.26016139984131,0
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,28.0,0.0,0.0,5.18388891220093,4.0,4.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,2.98839116096497,1.80720400810242,0.0,9.54893779754639,1.85084533691406,0.200000002980232,7.66418409347534,0.994195580482483,8.43865299224854,6.40577745437622,37.2999992370605,0.526225745677948,5.66418409347534,0.5,3.77005553245544,0.231932729482651,0.0,0.0,4.66418409347534,65.0,2.88962864875793,0.106932736933231,0.0456435456871986,1.38502776622772,0.0,0.0,0.0,0.0645497217774391,0.0322748608887196,0.80258584022522,0.191857397556305,8.0,1.0,0.0228217728435993,0.433012694120407,0.0,1.0,1.0,-0.0930832847952843,5.14285707473755,1.0,0.0,0.288675129413605,305.019989013672,1.0,0.00166334968525916,7.19999980926514,0.797351360321045,263.454132080078,0.0,3.96540641784668,-0.00427390495315194,246.504547119141,0.0,0.0,5.0,227.281463623047,-0.000228687931667082,1.80720400810242,0.0,167.610214233398,79.0,0.0,0.40824830532074,1.0,0.0,121.001556396484,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,28.0,0.0,0.0,5.36142730712891,2.0,2.0,0.0,0.0,3.0,0.0,0.908560276031494,0.0,0.0,2.84492707252502,3.30192732810974,0.0,7.77446889877319,2.20404815673828,0.0,6.33209180831909,1.52333450317383,8.99627590179443,5.91421365737915,20.2299995422363,0.25,6.66418409347534,0.5,3.12132024765015,0.0,0.0,0.0,1.0,34.0,2.87132024765015,0.0,1.03983461856842,1.91421353816986,0.0,0.0,0.0,0.678031146526337,0.585410177707672,0.25,0.070335641503334,7.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0165177080780268,2.34375,0.0,0.111803397536278,0.0,358.010009765625,3.0,-0.0177779365330935,2.66666674613953,0.709537327289581,283.377380371094,0.0,0.5,-0.000879490573424846,278.292022705078,0.0,0.0,6.0,322.287811279297,7.3156729740731e-06,0.0,0.0,195.93049621582,44.0,0.0,1.20710682868958,0.0,0.0,29.1795787811279,1.70710682868958,0.0,0.0,1.0,0.0,0.0,0
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,60.0,6.0,0.0,9.11668109893799,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0955731347203255,0.0,4.55834054946899,0.0,9.1254653930664,51.3382377624512,3.80834031105042,0.0,22.0907783508301,3.44343066215515,38.1815567016602,9.46410179138184,20.2299995422363,1.72171533107758,77.8965454101562,0.200000002980232,5.46410179138184,0.860857665538788,0.0,0.0,58.8057632446289,102.0,5.154700756073,0.383553832769394,2.30384564399719,4.97606754302979,0.0962037816643715,0.0,0.0,0.764585077762604,2.87501883506775,2.87293410301208,0.226349651813507,10.0833330154419,1.0,3.63859963417053,1.65868926048279,0.0,0.25,0.0,-0.00179769203532487,3.3950617313385,0.0,0.0,0.829344630241394,37.060001373291,0.0,-0.111216224730015,1.5625,0.388636231422424,991.575927734375,0.384815126657486,0.0,-0.0553342513740063,1146.26867675781,0.222222223877907,0.0,21.0,1599.27185058594,-4.31625630881172e-06,0.0,0.0370370373129845,1551.85754394531,174.0,5.0,1.15470051765442,0.0,0.222222223877907,752.326538085938,3.64273452758789,0.666666686534882,0.0,4.97606754302979,6.0,7.01965713500977,0
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,20.0,0.0,0.0,4.02360343933105,0.0,1.0,0.0,0.0,2.0,0.0,0.25,0.0,0.5,1.90403020381927,1.15470051765442,0.0,7.54893827438354,0.924594342708588,1.15470051765442,5.99627590179443,0.347600698471069,6.77074480056763,4.99156379699707,26.2999992370605,0.203263133764267,3.33209204673767,0.5,2.77005553245544,0.0,0.0,0.0,2.33209204673767,31.0,2.18252205848694,0.0,0.0589255653321743,0.866025388240814,0.0,0.0,0.0,0.0833333358168602,0.0589255653321743,0.577350258827209,0.27106586098671,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.165058046579361,3.20000004768372,1.0,0.0,0.0,139.020004272461,3.0,0.0493601150810719,5.33333349227905,0.989733576774597,142.036056518555,0.0,0.0,-0.0141551475971937,125.86506652832,0.0,0.0,3.0,114.635986328125,-0.00567985139787197,0.5,0.0,68.9364852905273,32.0,0.0,0.40824830532074,1.0,0.0,38.3261260986328,0.288675129413605,0.0,1.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,22.0,1.0,0.0,4.48559856414795,0.0,0.0,0.0,0.0,3.0,0.0,1.14471423625946,0.0,0.0,2.14749979972839,0.0,1.0,6.77446889877319,1.76535093784332,4.24264049530029,5.33209180831909,0.813052535057068,6.66418409347534,5.154700756073,17.0699996948242,0.0,4.66418409347534,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.642228543758392,1.33333337306976,0.0,1.0,0.0,0.406526267528534,0.0,0.0,0.120105996727943,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0240783374756575,2.22222232818604,1.0,0.0,0.0,195.009994506836,3.0,-0.0323649272322655,3.0,0.501393496990204,198.163223266602,0.117851130664349,0.0,-0.00360973225906491,185.135986328125,0.0,0.0,4.0,190.266815185547,0.0,0.0,0.0,103.847145080566,29.0,0.0,0.666666686534882,1.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,80.0,0.0,0.0,9.9805326461792,5.0,3.0,0.161775842308998,3.0,1.0,0.0,0.0,0.112692557275295,0.0,5.96253728866577,1.91751575469971,1.0,26.9456043243408,4.37618064880371,0.81649661064148,28.0565242767334,2.58962941169739,28.4777412414551,12.8889055252075,99.1100006103516,1.90448749065399,14.664740562439,0.999000012874603,7.87700986862183,0.99455863237381,0.0,1.0,11.6923589706421,-359738400.0,7.97013235092163,0.460217505693436,0.884945034980774,4.18315410614014,0.259502291679382,1.0,1.0,0.640945911407471,1.27092337608337,3.43675971031189,0.426204115152359,15.0588235855103,2.0,1.09084379673004,2.25152254104614,4.0,999.0009765625,0.0,-0.297101676464081,6.80529308319092,2.0,0.0289036650210619,1.156653881073,817.070007324219,3.0,0.0765573084354401,6.47933864593506,,862.743591308594,0.0949787497520447,7.57547664642334,-0.0230585914105177,942.258361816406,0.782657027244568,0.0,14.0,1236.60266113281,0.0730732455849648,6.88320255279541,0.287954598665237,838.106506347656,60000002048.0,0.0,2.53845167160034,0.0,0.223191991448402,605.080078125,1.44017744064331,0.164266422390938,0.0,2.34362530708313,1.0,2.53313016891479,0
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,60.0,5.0,1.0,6.88960790634155,0.0,0.0,0.0277777779847383,0.650697648525238,1.0,0.0,0.0,0.0263114888221025,0.650697648525238,3.47661900520325,0.894427180290222,1.31037068367004,16.4578647613525,2.295565366745,0.908560276031494,15.2693929672241,1.4992208480835,20.2096767425537,9.8449354171753,60.439998626709,0.837080180644989,20.3211975097656,0.5,6.14706563949585,0.492020964622498,0.0,,14.8229207992554,153.0,5.30440902709961,0.221921861171722,0.444003134965897,4.20799398422241,0.102668054401875,0.0,,0.236803397536278,0.427365094423294,2.7140154838562,0.337454110383987,11.0769233703613,,0.360342979431152,1.83241188526154,4.0,1.0,1.0,-0.197711333632469,5.02422142028809,,0.0,1.24490690231323,244.050003051758,0.0,0.0887116268277168,3.0,0.937240242958069,524.327514648438,0.0263114888221025,3.30192732810974,-0.031949657946825,582.343811035156,0.910866022109985,0.0,17.0,739.125427246094,0.0176427755504847,7.06555128097534,0.0833333358168602,672.144836425781,262.0,,0.902368903160095,1.0,0.096225045621395,422.677947998047,2.12969565391541,0.284517794847488,,2.33282566070557,2.0,2.29763031005859,0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,32.0,0.0,0.0,6.56009769439697,4.0,5.0,0.0,0.0,2.0,0.0,0.16666667163372,0.0,0.0,3.95518612861633,3.60465431213379,0.0,9.77446937561035,2.59907650947571,0.70710676908493,8.33209228515625,1.8014749288559,8.33209228515625,7.11288404464722,20.2299995422363,0.917309939861298,8.66418361663818,0.5,4.34606504440308,0.497562438249588,0.0,0.0,6.66418409347534,74.0,2.8247504234314,0.208887293934822,0.439748793840408,2.12062644958496,0.0,1.0,0.0,0.20412415266037,0.402236461639404,1.18972265720367,0.0831926763057709,9.0,1.0,0.249767690896988,0.577350258827209,0.0,1.0,0.0,-0.0340108722448349,6.125,0.0,0.0,0.288675129413605,604.010009765625,3.0,-0.00637883879244328,4.5,0.746533513069153,391.716217041016,0.0,4.61053943634033,-0.00116552773397416,381.131378173828,0.0,0.0,8.0,380.83154296875,-4.08006890211254e-05,3.49413561820984,0.0,334.722686767578,104.0,0.0,0.20412415266037,0.0,0.0,226.124649047852,0.55258584022522,0.0,0.0,0.594861328601837,0.0,0.306186228990555,0
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,48.0,1.0,0.0,9.27220916748047,9.0,9.0,0.0,0.0,2.0,0.0,0.090909093618393,0.0,0.0,5.76478433609009,3.81913924217224,0.0,13.7744693756104,3.92688894271851,0.63245552778244,12.3320922851562,2.38239216804504,12.6641836166382,9.94131088256836,17.0699996948242,1.50782895088196,10.3320922851562,0.454545468091965,6.27005577087402,0.941196084022522,0.0,0.0,9.33209228515625,203.0,4.65739583969116,0.577137768268585,0.102062076330185,2.63502788543701,0.345598042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.68646931648254,0.121041655540466,13.0,0.0,0.0510310381650925,1.06751394271851,0.0,0.833333313465118,0.0,-0.0234891343861818,10.0833330154419,1.0,0.0,0.666457951068878,1140.01000976562,2.0,-0.0351925380527973,12.0,0.973206639289856,587.341979980469,0.0,13.1851243972778,-0.00172985868994147,567.58447265625,0.408756941556931,0.0,10.0,549.091125488281,-0.000106062878330704,2.17015647888184,0.0,476.616027832031,354.0,0.0,0.40824830532074,1.0,0.0,422.221496582031,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,58.0,5.0,1.0,7.96372127532959,1.0,1.0,0.0277777779847383,0.0,3.0,0.0,1.14471423625946,0.0263114888221025,0.0,4.3556342124939,4.72826290130615,0.333333343267441,12.7744693756104,3.78431081771851,1.72030651569366,12.3320922851562,2.53266263008118,17.6641845703125,9.19023418426514,20.2299995422363,1.11673879623413,16.6641845703125,0.428571432828903,5.55967855453491,0.638523519039154,0.0,0.0,10.3320922851562,124.0,5.29893016815186,0.342682182788849,1.81191372871399,4.03225803375244,0.135570421814919,0.0,,1.11497569084167,1.65470373630524,2.33022928237915,0.0558780655264854,10.0833330154419,,1.25146305561066,1.67552864551544,4.0,0.75,0.0,-0.0179907437413931,3.80622839927673,,0.176776692271233,1.13807117938995,652.010009765625,3.0,-0.0117741152644157,2.49307489395142,0.743074834346771,709.911804199219,0.201184466481209,4.25141477584839,-0.00129565340466797,787.698608398438,0.426776707172394,0.0,16.0,1051.29504394531,0.00750695029273629,6.01988220214844,0.0833333358168602,914.024597167969,195.0,,1.48348951339722,0.0,0.125,539.443115234375,2.7505099773407,0.348461717367172,,2.99178075790405,2.0,2.91074013710022,0
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,44.0,5.0,2.0,6.43485832214355,0.0,1.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0356793627142906,0.0,3.67362785339355,1.93097877502441,0.5,17.7127532958984,2.35005187988281,0.70710676908493,11.9517374038696,1.64965069293976,13.9517374038696,7.39734125137329,0.0,0.969446897506714,14.9034748077393,0.5,4.86370325088501,0.616016983985901,1.0,,10.9034748077393,90.0,3.71515321731567,0.254681527614594,0.432307034730911,3.04611206054688,0.103384658694267,0.0,,0.214076176285744,0.48026841878891,2.14388990402222,0.0492447651922703,8.10000038146973,,0.452348917722702,1.59341299533844,4.0,1.0,1.0,-0.0244551934301853,4.0,,0.0,0.745812296867371,271.010009765625,1.0,-0.000940461060963571,2.28571438789368,0.794121086597443,579.768676757812,0.0,6.60350227355957,0.000692020868882537,619.508666992188,0.353553384542465,0.0,11.0,740.658569335938,7.69597172620706e-05,7.41257619857788,0.0833333358168602,626.172973632812,121.0,,0.40824830532074,0.0,0.117851130664349,358.430084228516,0.932625710964203,0.0,,1.22850155830383,2.0,1.35230541229248,1
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,52.0,5.0,1.0,9.6200532913208,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.125377893447876,0.0,4.88737678527832,0.0,3.53277564048767,233.41178894043,4.22468376159668,0.0,30.6301174163818,2.79061579704285,54.0940475463867,8.43072128295898,44.0200004577637,2.3981773853302,80.4097900390625,0.333333343267441,5.14706563949585,0.820835173130035,0.0,,158.566802978516,99.0,4.55936288833618,0.640674769878387,1.52787613868713,3.78272390365601,0.0974783599376678,0.0,,0.871160089969635,2.76508402824402,2.47126626968384,0.161750257015228,9.09090900421143,,2.61525797843933,1.70471298694611,2.0,0.5,0.0,-0.0373349040746689,3.59999990463257,,0.0,0.922798097133636,86.0400009155273,0.0,-0.0306542292237282,1.9753086566925,0.554684281349182,1178.51342773438,0.163663417100906,1.5,0.0178541671484709,1304.70703125,0.300789654254913,0.0,15.0,1688.34057617188,-0.0343214720487595,6.60385465621948,0.0555555559694767,1492.44885253906,148.0,,0.867978751659393,0.0,0.205950379371643,752.445556640625,2.11262774467468,0.272165536880493,,2.67232036590576,4.0,3.43565249443054,0
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,60.0,5.0,1.0,5.82125902175903,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0350094325840473,0.0,3.03263783454895,0.0,1.65096366405487,18.3681640625,2.23704266548157,0.0,14.4933252334595,1.29581725597382,25.747428894043,9.35337162017822,26.0200004577637,0.760125875473022,21.5684356689453,0.400000005960464,5.40970230102539,0.446943044662476,0.0,,21.9109992980957,98.0,5.86802673339844,0.132947012782097,0.496229767799377,3.57036972045898,0.0454620607197285,0.0,,0.357088625431061,0.515963613986969,2.73935198783875,0.348640501499176,10.0833330154419,,0.51448118686676,2.07811546325684,3.0,0.666666686534882,0.0,-0.179146513342857,3.3950617313385,,0.0134987309575081,0.709433674812317,157.050003051758,1.0,0.0890256240963936,2.49307489395142,0.704982578754425,425.601318359375,0.0466779991984367,1.65096366405487,-0.13411046564579,480.899688720703,0.382482409477234,1.0,16.0,642.834838867188,-0.0126418797299266,5.85380077362061,0.0680413842201233,545.423889160156,183.0,,2.00825381278992,0.0,0.170103460550308,333.564880371094,2.55712699890137,0.436886727809906,,3.83925700187683,3.0,5.20578670501709,0
+InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0,82.0,5.0,1.0,9.41379165649414,1.0,1.0,0.020833333954215,2.25160002708435,2.0,0.25,0.333333343267441,0.0399789810180664,0.0,5.03719806671143,2.00414514541626,5.45069169998169,21.592321395874,3.72624516487122,3.34162521362305,19.8783264160156,2.65484857559204,28.2062301635742,13.1627721786499,88.5100021362305,1.46581435203552,31.8712196350098,0.428571432828903,7.87911653518677,0.944058418273926,0.0,0.0,31.2266788482666,189.0,7.29187631607056,0.491028994321823,1.17342114448547,5.67448854446411,0.21538071334362,1.0,,0.556980073451996,1.32113432884216,4.01909255981445,0.182835400104523,15.0588235855103,,1.50970101356506,3.09193086624146,2.0,0.75,0.0,0.00676719145849347,6.25,,0.0,2.28388690948486,569.070007324219,2.0,-0.0217955131083727,3.48444437980652,0.393177181482315,832.905029296875,0.115174107253551,0.965489387512207,-0.0448708906769753,959.470458984375,1.02420079708099,0.0,27.0,1311.34777832031,-0.0438275150954723,7.58543252944946,0.0555555559694767,1368.63024902344,486.0,,1.53365123271942,0.0,0.151780605316162,1111.48291015625,3.5490882396698,0.556109309196472,,4.70939445495605,4.0,6.65971517562866,0
+InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.0,58.0,0.0,0.0,8.18002986907959,6.0,3.0,0.0716034844517708,0.0,0.0,0.0,0.0,0.0424446947872639,0.0,4.26117849349976,0.0,0.5,21.4327297210693,2.91756653785706,0.0,13.664740562439,1.95791816711426,17.0247287750244,8.22576808929443,24.3899993896484,1.3545663356781,11.3323707580566,0.999000012874603,5.94948959350586,0.750187158584595,0.0,0.0,9.66474056243896,230196192.0,4.89022064208984,0.364231884479523,0.346340209245682,3.86615633964539,0.206922009587288,0.0,0.0,0.196908071637154,0.461838275194168,3.14031171798706,0.149913445115089,11.0769233703613,,0.377529174089432,2.02062082290649,5.0,999.0009765625,1.0,-0.0812104940414429,5.671875,,0.0,1.08714663982391,520.030029296875,2.0,-0.00811877008527517,3.32409977912903,,669.868774414062,0.0,9.71689987182617,0.0126525918021798,732.821533203125,0.75,0.0,11.0,906.070861816406,0.00149856740608811,7.00166988372803,0.20412415266037,648.724304199219,12000000000.0,,0.40824830532074,1.0,0.131094351410866,502.116668701172,0.813052535057068,0.0,,1.27903914451599,1.0,1.29040968418121,0
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,10.0,0.0,0.0,2.56891417503357,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31649661064148,0.0,0.0,4.71997594833374,0.577350258827209,0.0,3.33237051963806,0.16666667163372,2.33237051963806,3.41421365737915,52.0400009155273,0.0,1.35998809337616,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0673389583826065,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0168347395956516,3.0,0.0,0.0,0.0,109.019996643066,2.0,-0.0336694791913033,4.0,0.493971735239029,99.7112579345703,0.0,1.0,0.0168347395956516,79.0205688476562,0.0,2.0,1.0,48.6549606323242,0.0,0.0,0.0,19.4900169372559,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,112.0,10.0,2.0,14.2394018173218,0.0,0.0,0.0416666679084301,0.100000001490116,2.0,0.0,0.5,0.133958354592323,0.0,7.52440166473389,2.66666674613953,8.66441917419434,53.3999519348145,6.83079862594604,4.49873065948486,30.471134185791,4.62962627410889,50.942268371582,15.947229385376,40.4599990844727,2.99350905418396,66.6702117919922,0.5,9.64077186584473,2.1597273349762,0.0,0.0,61.7035903930664,330.0,9.78539180755615,1.11266982555389,3.06810331344604,8.3198823928833,0.566095888614655,0.0,0.0,1.6831237077713,3.64101243019104,5.5161771774292,0.24576410651207,17.3553714752197,2.0,4.91846036911011,4.48137760162354,4.0,1.0,0.0,-0.0381821095943451,6.24567461013794,0.0,0.125,2.95205354690552,736.059997558594,2.0,-0.145644918084145,3.34710741043091,0.801555573940277,1764.46069335938,0.4797183573246,1.88988161087036,0.0521703064441681,2087.84399414062,1.61463057994843,0.0,38.0,3035.49829101562,0.0248820520937443,11.9187173843384,0.111111111938953,3172.05639648438,876.0,4.0,2.52706789970398,0.0,0.388888895511627,2563.7197265625,6.18225860595703,1.16633951663971,0.0,7.75148296356201,8.0,11.509015083313,0
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,26.0,0.0,0.0,5.88737630844116,2.0,3.0,0.490990251302719,0.0,0.0,0.0,0.0,0.0,0.0,4.18244075775146,0.0,0.0,55.3858451843262,3.90566253662109,0.0,14.9922456741333,3.24672412872314,21.6449222564697,4.40577745437622,28.2399997711182,2.6387300491333,24.413890838623,0.333333343267441,2.8938467502594,0.981980502605438,0.0,0.0,0.0,29.0,2.38962864875793,0.0,1.09525692462921,1.64384686946869,0.0,1.0,0.0,0.566946685314178,1.47297072410583,1.12993609905243,0.0575945116579533,4.16666650772095,0.0,0.0,0.288675129413605,0.0,0.5,0.0,-0.0193895921111107,1.63265311717987,0.0,0.0,0.0,139.020004272461,2.0,-0.0199024472385645,0.979591846466064,0.344590485095978,467.877197265625,0.0,1.88988161087036,0.0104947844520211,486.367797851562,0.0,0.0,2.0,543.598022460938,0.0,2.38110160827637,0.144337564706802,125.676124572754,26.0,0.0,0.288675129413605,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.0,0
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,46.0,4.0,2.0,6.31315803527832,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0633616298437119,0.0,3.28457045555115,1.3731781244278,2.38110160827637,18.0727424621582,2.4507372379303,1.65096366405487,12.1179227828979,1.64871752262115,17.0696601867676,7.56047773361206,23.7900009155273,1.03758001327515,19.1875820159912,0.400000005960464,4.75321865081787,0.42129710316658,0.0,,14.8443031311035,74.0,3.95757436752319,0.202794298529625,0.719313383102417,3.25214004516602,0.0364250354468822,0.0,,0.370500981807709,0.904225766658783,2.55553245544434,0.125796630978584,8.10000038146973,,0.754548966884613,1.23876953125,3.0,0.666666686534882,0.0,-0.0284726526588202,3.40828394889832,,0.0,0.652908384799957,166.020004272461,1.0,-0.0203841160982847,1.75,0.665248274803162,551.184143066406,0.0770002454519272,2.94168281555176,-0.0315805450081825,608.357971191406,0.19245009124279,0.0,13.0,772.008728027344,0.0178332291543484,6.4474196434021,0.0680413842201233,663.305725097656,112.0,,0.607487261295319,0.0,0.184195280075073,303.427215576172,1.53953051567078,0.19245009124279,,2.45907616615295,3.0,2.35705637931824,0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,16.0,0.0,0.0,4.47903060913086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.07722210884094,0.0,0.0,28.1382598876953,1.62483763694763,0.0,9.85521221160889,0.742307484149933,17.5679664611816,4.28445720672607,0.0,0.0,17.4255065917969,0.333333343267441,2.27005553245544,0.0,1.0,0.0,0.0,19.0,1.80209517478943,0.0,0.420848786830902,0.81649661064148,0.0,0.0,0.0,0.371153742074966,0.0,0.0,0.0976628810167313,5.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.0319355763494968,2.25,0.0,0.0,0.0,5.03000020980835,0.0,-0.0436616763472557,4.0,0.601798951625824,250.480194091797,0.0,0.0,0.0267658121883869,224.30989074707,0.0,0.0,2.0,188.053802490234,0.0,1.0,0.0,72.2740325927734,18.0,3.0,0.40824830532074,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,70.0,5.0,1.0,9.4819402694702,0.0,0.0,0.0240562614053488,0.0,4.0,0.0,1.17047572135925,0.0446354746818542,0.5,4.65874338150024,3.18138217926025,2.40685200691223,17.268913269043,3.45096325874329,4.60920763015747,16.8272018432617,2.05048894882202,22.8779563903809,11.4222850799561,45.060001373291,1.34426963329315,22.3252010345459,0.444444447755814,7.04091262817383,0.646454393863678,0.0,,18.8269233703613,201.0,6.31335544586182,0.357702940702438,0.897701799869537,4.63319873809814,0.155790910124779,0.0,,0.541360318660736,1.14877307415009,3.47127461433411,0.361402928829193,13.0666666030884,,0.98233950138092,2.17616105079651,3.0,0.800000011920929,0.0,-0.313795208930969,5.91499996185303,,0.0,1.54986476898193,751.039978027344,1.0,0.216979131102562,3.81096410751343,0.843399822711945,802.583129882812,0.101817518472672,1.65096366405487,-0.09962410479784,886.057067871094,0.845352828502655,0.0,20.0,1157.83947753906,-0.0272636581212282,6.4474196434021,0.0680413842201233,1106.03662109375,392.0,,1.19791758060455,1.0,0.155437618494034,839.272521972656,2.30306458473206,0.232307806611061,,3.2923891544342,3.0,3.53175854682922,0
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,86.0,3.0,0.0,13.6315879821777,0.0,2.0,0.0161374304443598,0.0,2.0,0.0,0.16666667163372,0.0614824593067169,0.0,8.70742702484131,1.83426427841187,3.30192732810974,55.5998229980469,7.02948188781738,1.24957597255707,38.3745613098145,4.97243309020996,53.8121948242188,13.7591485977173,82.4800033569336,3.59452939033508,63.9124336242676,0.444444447755814,8.41483306884766,1.83714950084686,0.0,1.0,60.8240852355957,247.0,7.67812013626099,1.00972270965576,2.22813415527344,5.65634155273438,0.558323085308075,0.0,0.0,1.41261446475983,3.04332137107849,4.40707874298096,0.571382164955139,16.0555553436279,0.0,3.2469265460968,3.02868127822876,1.0,0.800000011920929,2.0,-0.443670034408569,6.96320009231567,0.0,0.111803397536278,1.80924606323242,535.090026855469,4.0,0.329808801412582,4.56599283218384,0.892308473587036,1099.60949707031,0.112873218953609,0.57235711812973,-0.25175353884697,1237.93249511719,1.007479429245,0.0,26.0,1656.39868164062,0.0662044435739517,3.48040437698364,0.0555555559694767,1641.51721191406,612.0,3.0,1.80055010318756,0.0,0.205950379371643,1381.26000976562,3.35823965072632,0.284517794847488,3.0,4.78171539306641,4.0,6.22201204299927,0
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,50.0,6.0,1.0,6.50210618972778,1.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0299263969063759,0.0,3.62482666969299,1.50854408740997,1.31037068367004,12.1344566345215,2.39873814582825,0.908560276031494,11.4982776641846,1.55377316474915,14.9965543746948,8.26758480072021,43.0900001525879,0.873136222362518,14.3286466598511,0.428571432828903,5.23638200759888,0.529244661331177,0.0,,8.8303689956665,113.0,4.40548419952393,0.226103454828262,0.455784529447556,3.509202003479,0.0990234687924385,0.0,,0.251727163791656,0.461217373609543,2.18823194503784,0.137390077114105,9.09090900421143,,0.420967876911163,1.62847018241882,4.0,0.75,0.0,-0.0364430397748947,4.13265323638916,,0.0,0.95981514453888,374.019989013672,1.0,-0.0264582820236683,2.5,0.855166912078857,552.240356445312,0.0240562614053488,4.25141477584839,0.00258159916847944,598.297607421875,0.396574229001999,1.0,13.0,738.05859375,0.00217683892697096,8.42163562774658,0.0833333358168602,632.718444824219,160.0,,0.6910440325737,1.0,0.131445854902267,362.955688476562,1.49750399589539,0.117851130664349,,1.6887115240097,2.0,1.85322630405426,0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,16.0,0.0,0.0,3.73167061805725,0.0,1.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,1.8791766166687,1.0,0.0,5.77446889877319,1.57642102241516,2.0,4.33209180831909,0.365148365497589,4.33209180831909,4.28445720672607,20.2299995422363,0.0,2.66418385505676,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.182574182748795,0.81649661064148,0.0,1.0,0.0,0.40824830532074,0.0,0.0,0.0831938609480858,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0340047217905521,2.25,0.0,0.0,0.0,176.009994506836,3.0,-0.00635155150666833,4.0,0.655768930912018,145.791488647461,0.0,0.0,-0.00124065729323775,128.6171875,0.0,0.0,2.0,112.387542724609,0.0,1.0,0.0,41.4640045166016,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,34.0,0.0,0.0,8.69213008880615,2.0,6.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,6.37831497192383,3.31746673583984,0.0,22.2555065155029,4.67423439025879,0.0,15.6791410446167,3.70679569244385,14.6791410446167,7.65685415267944,50.5999984741211,2.539057970047,16.4673233032227,0.444444447755814,4.91421365737915,1.73737239837646,0.0,0.0,9.33957004547119,122.0,3.12132024765015,1.28033006191254,0.0,1.95710682868958,0.717830061912537,0.0,0.0,0.0,0.0,1.20710682868958,0.0553007423877716,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0291747413575649,9.0,0.0,0.0,0.426776707172394,639.02001953125,6.0,-0.0144477123394608,9.14285755157471,0.928379833698273,698.294372558594,0.0,5.26933193206787,0.0287320986390114,660.261840820312,0.239276692271233,0.0,7.0,596.407104492188,-0.0143068432807922,0.0,0.0,511.983581542969,165.0,0.0,0.0,0.0,0.0,423.092407226562,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,24.0,3.0,0.0,3.33396482467651,0.0,0.0,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,0.0,1.84973108768463,0.0,0.0,6.35998821258545,1.02456390857697,0.0,6.33237028121948,0.566487431526184,6.33237028121948,4.24264049530029,12.8900003433228,0.312602013349533,3.16618514060974,0.0,3.0,0.172132596373558,0.0,1.0,0.0,36.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0791397169232368,4.16666650772095,0.0,0.0,0.75,5.0,0.0,2.0,-0.0437007546424866,2.22222232818604,0.0,0.0,0.0,91.0100021362305,0.0,0.000813454913441092,1.33333337306976,0.445632696151733,211.321029663086,0.0,6.08364343643188,0.00331744039431214,211.235198974609,0.0,0.0,3.0,211.081634521484,0.0,0.0,0.125,105.502426147461,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,18.0,0.0,0.0,4.40577745437622,3.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.61535501480103,1.80720400810242,0.0,6.35998821258545,1.49578189849854,0.0,5.16618537902832,0.807677507400513,4.16618537902832,4.8284273147583,26.0200004577637,0.394337564706802,3.16618514060974,0.400000005960464,2.91421365737915,0.144337564706802,0.0,0.0,2.16618514060974,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0296331718564034,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0120891109108925,5.0,0.0,0.0,0.0,294.010009765625,2.0,-0.00252518872730434,5.33333349227905,0.913278877735138,210.80305480957,0.0,3.96540641784668,-0.000196016000700183,185.226409912109,0.0,1.0,3.0,146.032409667969,-6.19180627836613e-06,0.0,0.0,102.211029052734,35.0,0.0,0.0,0.0,0.0,59.6695976257324,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,20.0,0.0,0.0,5.39324426651001,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.07471776008606,0.0,0.0,29.1382598876953,2.14031529426575,0.0,10.8552122116089,1.70443499088287,12.8069496154785,4.99156379699707,0.0,0.371153742074966,23.3289813995361,0.5,2.80806040763855,0.0,0.0,0.0,8.71275329589844,29.0,1.92166829109192,0.0,0.742307484149933,1.39384686946869,0.0,1.0,0.0,0.327326834201813,0.420848786830902,0.288675129413605,0.149364098906517,6.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0248940158635378,3.20000004768372,0.0,0.0,0.0,70.0299987792969,2.0,-0.0746820494532585,3.0,0.602641463279724,310.086273193359,0.0,0.5,-3.46944695195361e-18,289.183959960938,0.0,0.0,4.0,263.730133056641,0.0248940158635378,2.0,0.0,160.229598999023,31.0,3.0,0.288675129413605,0.0,0.0,32.0823135375977,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,44.0,5.0,1.0,6.17082834243774,2.0,2.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0320644564926624,0.0,3.6056342124939,1.96925938129425,0.333333343267441,10.7744693756104,2.41644716262817,0.471404522657394,10.3320922851562,1.47501540184021,12.6641836166382,7.39734125137329,20.2299995422363,0.95128971338272,10.6641836166382,0.428571432828903,4.8256983757019,0.580445826053619,0.0,,6.33209180831909,102.0,3.91457271575928,0.232842564582825,0.305482387542725,2.83235192298889,0.113158099353313,0.0,,0.192386731505394,0.354761809110641,2.026038646698,0.0561559088528156,8.10000038146973,,0.333453446626663,1.59341299533844,4.0,0.75,0.0,-0.0182655863463879,4.0,,0.0,0.735702276229858,394.010009765625,1.0,-0.011628333479166,2.65088748931885,0.898347020149231,485.912841796875,0.0,6.67872285842896,-0.000778950634412467,515.63671875,0.367851138114929,0.0,10.0,607.897399902344,0.00791799835860729,7.00378656387329,0.0833333358168602,488.235931396484,127.0,,0.492799282073975,0.0,0.142258897423744,267.409027099609,0.841260969638824,0.0,,0.997230291366577,2.0,1.22434425354004,0
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,72.0,5.0,1.0,9.14608192443848,0.0,0.0,0.0180421955883503,1.35614991188049,1.0,0.0,0.0,0.069353960454464,1.01626551151276,4.50844240188599,0.400000005960464,6.08364343643188,62.4904251098633,3.40737676620483,1.61098504066467,23.2541599273682,2.33019018173218,35.7368354797363,11.5854215621948,80.6699981689453,1.52313899993896,49.3147354125977,0.333333343267441,7.02327442169189,0.954002976417542,1.0,,50.1406707763672,147.0,6.13390111923218,0.413281440734863,1.10364389419556,5.05175018310547,0.124773688614368,0.0,,0.566908895969391,1.3950297832489,4.09292221069336,0.44661208987236,13.0666666030884,,1.71381533145905,3.10670733451843,1.0,0.5,1.0,-0.121785074472427,5.36507940292358,,0.0,1.49760687351227,231.070007324219,0.0,-0.0694768130779266,2.57142853736877,0.633852303028107,827.103698730469,0.114159189164639,0.5,0.0156904235482216,956.59130859375,0.617735326290131,0.0,25.0,1319.25024414062,-0.173862144351006,5.08567523956299,0.0453609228134155,1377.41674804688,332.0,,1.17534625530243,0.0,0.181061014533043,1018.21472167969,2.9537787437439,0.426677763462067,,4.84337615966797,5.0,7.23388910293579,0
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,52.0,5.0,1.0,6.81691455841064,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0669791772961617,0.0,3.48580765724182,0.0,3.53277564048767,27.559965133667,2.71470260620117,0.0,15.4017524719238,1.72222471237183,23.6373195648193,8.43072128295898,44.0200004577637,1.1171270608902,29.6674747467041,0.333333343267441,5.14706563949585,0.512417256832123,0.0,,25.1841659545898,99.0,4.55936288833618,0.259016811847687,0.785635828971863,3.78272390365601,0.0487439334392548,0.0,,0.466561853885651,1.00164878368378,2.47126626968384,0.219699308276176,9.09090900421143,,0.959239423274994,1.70471298694611,2.0,0.5,0.0,-0.0362809859216213,3.59999990463257,,0.0,0.922798097133636,86.0400009155273,0.0,-0.0604977905750275,1.9753086566925,0.589665532112122,628.995300292969,0.0731925070285797,1.5,0.0258598495274782,705.429748535156,0.300789654254913,0.0,15.0,919.865051269531,-0.080981157720089,6.60385465621948,0.0555555559694767,806.413208007812,148.0,,0.867978751659393,0.0,0.205950379371643,406.621185302734,2.11262774467468,0.272165536880493,,2.67232036590576,4.0,3.43565249443054,0
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,60.0,6.0,0.0,8.60137176513672,1.0,1.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0653127580881119,0.0,4.60340785980225,1.14297616481781,2.40685200691223,29.559965133667,3.29439663887024,0.934275984764099,17.5679378509521,2.21659779548645,26.1910629272461,9.8449354171753,32.5900001525879,1.07499957084656,32.6824417114258,0.5,6.13022899627686,0.706988573074341,0.0,0.0,18.1761169433594,155.0,5.38276815414429,0.341370403766632,0.960093557834625,4.13940525054932,0.169737562537193,0.0,0.0,0.472573101520538,0.797893106937408,2.60883259773254,0.186987280845642,11.0769233703613,,0.88656210899353,2.00753474235535,3.0,1.0,1.0,-0.0831747055053711,5.02422142028809,,0.0,1.16523063182831,328.040008544922,1.0,-0.00109663745388389,3.32409977912903,0.809719264507294,780.319885253906,0.107142858207226,2.14426136016846,-0.022501839324832,855.311401367188,0.663434386253357,0.0,16.0,1078.45239257812,0.0105084888637066,7.57937431335449,0.0680413842201233,948.019287109375,262.0,,0.964203774929047,1.0,0.184195280075073,621.462097167969,1.94286894798279,0.16666667163372,,2.12706422805786,3.0,2.76955556869507,0
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,26.0,0.0,0.0,5.68985414505005,5.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.52333450317383,2.00414514541626,0.0,8.77446937561035,2.13782024383545,0.0,7.33209180831909,1.26166725158691,6.33209180831909,6.24264049530029,20.2299995422363,0.715356767177582,5.33209180831909,0.428571432828903,3.91421365737915,0.380833625793457,0.0,0.0,4.33209180831909,74.0,2.41421365737915,0.180901706218719,0.0,1.45710682868958,0.0559016987681389,0.0,0.0,0.0,0.0,0.853553414344788,0.0834003686904907,8.0,1.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0336307436227798,7.0,0.0,0.0,0.25,473.010009765625,2.0,-0.00744553282856941,7.19999980926514,0.830860197544098,301.117340087891,0.0,7.47342491149902,-0.000603174732532352,277.572448730469,0.125,0.0,5.0,238.547988891602,-2.04328189283842e-05,0.0,0.0,191.887344360352,84.0,0.0,0.0,0.0,0.0,142.963150024414,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,68.0,7.0,3.0,7.20324802398682,0.0,0.0,0.0458199754357338,0.200000002980232,1.0,0.0,0.0,0.0813846960663795,0.0,4.06294870376587,1.21097099781036,6.08364343643188,14.5489377975464,3.06630897521973,2.12570738792419,14.6641836166382,2.142906665802,21.3283672332764,9.42228507995605,34.1399993896484,1.44834184646606,23.3246440887451,0.5,6.19837713241577,0.94621068239212,1.0,0.0,17.3246440887451,126.0,5.66155290603638,0.456372708082199,0.807193577289581,4.92224454879761,0.210962742567062,0.0,0.0,0.398631721735001,1.04036831855774,3.94540333747864,0.247973918914795,9.55102062225342,,1.23700845241547,3.09712505340576,4.0,1.0,0.0,-0.0791632160544395,3.63000011444092,,0.0,1.76591432094574,328.019989013672,1.0,-0.00159189652185887,1.64609050750732,0.768066763877869,786.099060058594,0.0820378512144089,4.50879764556885,-0.00467070564627647,920.991394042969,0.999250411987305,0.0,21.0,1287.29638671875,-0.121708437800407,10.5838384628296,0.128694251179695,1231.669921875,218.0,,0.936020135879517,3.0,0.296457827091217,759.052734375,2.51141977310181,0.366430789232254,,3.88291001319885,2.0,5.82933282852173,0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,36.0,6.0,0.0,5.57718801498413,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0629940778017044,0.0,2.95526051521301,0.0,0.5,23.4255065917969,2.31276178359985,0.0,11.9034748077393,1.25685811042786,17.8069496154785,5.98312759399414,0.0,0.896338224411011,14.8069496154785,0.25,3.78769373893738,0.384884566068649,0.0,0.0,14.6162281036377,54.0,3.37694931030273,0.187847107648849,0.407200127840042,2.19858479499817,0.0,0.0,0.0,0.377964466810226,0.558491766452789,1.73736357688904,0.0518310517072678,6.125,,0.437553197145462,0.971404492855072,4.0,0.333333343267441,0.0,-0.0133705800399184,2.51999998092651,,0.0,0.451184451580048,88.0199966430664,0.0,-0.00369076454080641,1.79999995231628,0.428408741950989,457.002960205078,0.0,3.53277564048767,-0.0207556448876858,486.5703125,0.0,0.0,7.0,571.2197265625,0.0119014633819461,5.11154460906982,0.0833333358168602,384.018829345703,61.0,,0.577350258827209,0.0,0.16666667163372,129.127227783203,0.741581618785858,0.0,,1.09341299533844,2.0,1.02022004127502,0
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,42.0,0.0,0.0,8.64841842651367,9.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.61535501480103,2.20812511444092,0.0,12.3599882125854,3.61710214614868,0.0,11.1661853790283,2.30767750740051,10.1661853790283,9.0710678100586,26.0200004577637,1.45499777793884,9.16618537902832,0.454545468091965,5.91421365737915,0.903838753700256,0.0,0.0,8.16618537902832,182.0,3.82842707633972,0.550722181797028,0.0,2.45710682868958,0.326919376850128,0.0,0.0,0.0,0.0,1.56066012382507,0.0296331718564034,12.0,0.0,0.0,0.978553414344788,0.0,0.833333313465118,0.0,-0.0120891109108925,11.0,0.0,0.0,0.603553414344788,1164.01000976562,2.0,-0.00252518872730434,11.1111106872559,0.998250663280487,556.088806152344,0.0,15.159595489502,-0.000196016044355929,529.158081054688,0.364276707172394,1.0,9.0,486.497344970703,-6.19201682638959e-06,0.0,0.0,436.107696533203,286.0,0.0,0.0,0.0,0.0,381.972747802734,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,46.0,5.0,1.0,5.72950744628906,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0502585358917713,0.0,3.02432322502136,0.0,2.38110160827637,19.9892673492432,2.16038513183594,0.0,12.8656148910522,1.44714856147766,18.3991374969482,7.56047773361206,17.0699996948242,0.830850064754486,21.2647514343262,0.400000005960464,4.75321865081787,0.374910205602646,1.0,,18.9057903289795,74.0,3.95757436752319,0.143817186355591,0.582990348339081,3.25214004516602,0.0323382578790188,0.0,,0.29038667678833,0.629416704177856,2.55553245544434,0.23455548286438,8.10000038146973,,0.51647961139679,1.23876953125,3.0,0.666666686534882,1.0,-0.0614552386105061,3.40828394889832,,0.0,0.652908384799957,106.029998779297,0.0,0.0141267096623778,1.75,0.585066616535187,470.634307861328,0.0629940778017044,2.94168281555176,-0.169323801994324,521.519958496094,0.19245009124279,0.0,13.0,655.822326660156,0.100464761257172,6.4474196434021,0.0680413842201233,554.612243652344,112.0,,0.607487261295319,0.0,0.184195280075073,247.103988647461,1.53953051567078,0.19245009124279,,2.45907616615295,3.0,2.35705637931824,0
+InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,78.0,0.0,0.0,9.44855976104736,3.0,3.0,0.0125000001862645,0.75,3.0,0.0,0.655185341835022,0.0267489869147539,0.0,5.36419868469238,3.62324571609497,2.67269611358643,22.7071685791016,3.95621991157532,3.44513130187988,17.6610164642334,3.07224202156067,26.570405960083,12.3449354171753,85.0800018310547,2.00854969024658,33.3180313110352,0.999000012874603,7.48443508148193,0.878888666629791,0.0,0.0,33.7520942687988,1935228928.0,6.53431987762451,0.451658934354782,1.76436161994934,5.59839677810669,0.10938274115324,1.0,0.0,0.659630239009857,2.40301728248596,4.94639730453491,0.482461780309677,17.0,1.0,2.03700923919678,2.32439947128296,0.0,999.0009765625,2.0,-0.325257003307343,6.80529308319092,1.0,0.0510310381650925,1.78029310703278,817.059997558594,3.0,0.316541910171509,3.0625,,959.0341796875,0.247892439365387,1.31037068367004,-0.429565012454987,1108.70446777344,0.470672875642776,0.0,29.0,1572.98266601562,0.204774990677834,4.22385740280151,0.0481125228106976,1745.47399902344,16000000000.0,0.0,1.35082602500916,3.0,0.206136032938957,1301.06066894531,3.90695214271545,0.70412415266037,0.0,7.42279386520386,0.0,7.93607807159424,0
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,62.0,12.0,0.0,7.18175077438354,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0261891391128302,0.0,4.22961568832397,0.0,0.5,13.7744693756104,2.72816705703735,0.0,14.6641836166382,1.72211253643036,18.3283672332764,8.93287467956543,9.22999954223633,1.11315596103668,15.3283681869507,0.5,6.44948959350586,0.711324274539948,0.0,0.0,10.6641836166382,174.0,5.24377393722534,0.233821958303452,0.225176215171814,4.11615657806396,0.130945697426796,0.0,0.0,0.136082768440247,0.293217599391937,3.31708836555481,0.116519190371037,9.55102062225342,,0.297540485858917,2.63299322128296,10.0,1.0,0.0,-0.0512294694781303,5.02422142028809,,0.0,1.23148417472839,420.010009765625,0.0,-0.018239164724946,3.0,0.781428396701813,675.89208984375,0.0,13.9952611923218,0.00758837070316076,741.601379394531,0.833333313465118,0.0,14.0,903.987609863281,0.00316379801370203,8.07939052581787,0.20412415266037,754.658752441406,264.0,,0.40824830532074,0.0,0.144337564706802,536.088928222656,0.813052535057068,0.0,,1.27903914451599,2.0,1.57908487319946,0
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,60.0,6.0,0.0,8.83053398132324,4.0,5.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.027377737686038,0.0,5.30994844436646,2.04400444030762,0.333333343267441,15.1344566345215,3.47815752029419,0.239045724272728,14.8303689956665,2.14671945571899,17.3286457061768,10.2257680892944,35.25,1.28291130065918,15.3286466598511,0.454545468091965,6.8256983757019,0.800253391265869,0.0,,10.8303689956665,233.0,5.32878637313843,0.359622985124588,0.237791046500206,3.85135436058044,0.191149234771729,0.0,,0.164266422390938,0.239170983433723,2.65435647964478,0.157955780625343,12.0714282989502,,0.245989620685577,2.11682486534119,4.0,0.833333313465118,0.0,-0.0744699761271477,7.3125,,0.0,1.1727306842804,907.02001953125,2.0,-0.00885760132223368,5.48096895217896,0.97898268699646,687.497192382812,0.0,11.0447807312012,0.00143634167034179,716.25244140625,0.644144058227539,1.0,14.0,812.500793457031,-0.0259724296629429,6.27247476577759,0.0833333358168602,700.07470703125,385.0,,0.492799282073975,0.0,0.142258897423744,499.203460693359,0.841260969638824,0.0,,0.95495480298996,2.0,1.23672640323639,0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,54.0,6.0,0.0,8.06013774871826,0.0,0.0,0.0180421955883503,0.0,0.0,0.0,0.0,0.0899004265666008,0.0,4.06874370574951,0.0,6.08364343643188,42.6254844665527,3.38711333274841,0.0,19.1390419006348,2.63020372390747,32.2780838012695,8.59385776519775,20.2299995422363,1.46405327320099,54.5675621032715,0.400000005960464,5.03658103942871,0.698326647281647,0.0,0.0,43.2092895507812,89.0,4.76762008666992,0.331065982580185,1.61306118965149,4.19739627838135,0.0646923407912254,0.0,0.0,0.666701912879944,1.93038213253021,2.53098058700562,0.187801614403725,9.09090900421143,1.0,2.25873851776123,1.52339267730713,1.0,0.666666686534882,0.0,-0.0110658500343561,3.1640625,0.0,0.0,0.753461480140686,59.0499992370605,0.0,-0.0858092233538628,1.60000002384186,0.563567996025085,811.440490722656,0.241435110569,0.0,-0.0311210956424475,921.857727050781,0.181443691253662,0.0,17.0,1244.58850097656,-0.00578688457608223,3.04182171821594,0.0453609228134155,1129.6298828125,140.0,,1.04875481128693,0.0,0.226804599165916,508.041900634766,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,42.0,0.0,0.0,6.75431346893311,1.0,3.0,0.0,0.25,2.0,0.0,0.125,0.0,1.41421353816986,3.51516723632812,1.97590124607086,0.5,14.0978765487671,1.78681898117065,1.03279554843903,11.9925518035889,0.899325549602509,14.5414896011353,8.69023418426514,52.5999984741211,0.541888475418091,11.9925518035889,0.5,5.20190715789795,0.185395404696465,0.0,0.0,13.7620601654053,118.0,4.02339601516724,0.0980647280812263,0.142258897423744,2.36768674850464,0.0294627826660872,0.0,0.0,0.117851130664349,0.173112526535988,1.90818750858307,0.566212594509125,11.0,0.0,0.0976081639528275,0.638071179389954,0.0,1.0,2.0,-0.290453940629959,6.69421482086182,2.0,0.0,0.461294502019882,374.040008544922,4.0,0.0839902088046074,6.40000009536743,0.61138242483139,339.465759277344,0.0,0.793700516223907,-0.320293962955475,334.060577392578,0.117851130664349,0.0,10.0,353.468536376953,0.400587230920792,3.0,0.0,310.671905517578,184.0,0.0,0.577350258827209,2.0,0.0,275.556518554688,0.741581618785858,0.0,2.0,1.21298611164093,0.0,0.922589004039764,0
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,52.0,2.0,2.0,6.41899108886719,0.0,0.0,0.0161374304443598,0.0,2.0,0.0,0.25,0.047560453414917,0.0,3.22177743911743,1.43721640110016,3.53277564048767,12.4944448471069,2.39094519615173,3.56158328056335,11.8306474685669,1.4373961687088,16.5502986907959,8.43072128295898,56.9099998474121,0.955250024795532,16.6610164642334,0.5,5.14706563949585,0.37660425901413,0.0,1.0,13.4082860946655,91.0,4.60324668884277,0.196714133024216,0.603042721748352,3.48151588439941,0.0188940335065126,0.0,0.0,0.385937005281448,0.768009126186371,3.08074188232422,0.240013897418976,9.09090900421143,1.0,0.667647838592529,1.3610360622406,1.0,1.0,1.0,-0.0934025794267654,3.59999990463257,0.0,0.0,0.993793487548828,251.029998779297,2.0,-0.00152873003389686,1.9753086566925,0.665795087814331,521.010314941406,0.0485843904316425,0.333333343267441,-0.0877346470952034,579.749267578125,0.157134845852852,0.0,15.0,762.898803710938,0.0835103020071983,4.52174520492554,0.0555555559694767,679.174926757812,146.0,0.0,0.896162390708923,0.0,0.205950379371643,383.581726074219,1.81169605255127,0.19245009124279,0.0,3.20645904541016,4.0,3.24168944358826,0
+InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,78.0,0.0,0.0,9.89577293395996,3.0,3.0,0.0125000001862645,0.75,3.0,0.0,0.721124768257141,0.0339611135423183,0.0,5.52292728424072,3.20689177513123,1.98270320892334,19.0433826446533,4.52157688140869,3.23092126846313,17.6610164642334,3.01117062568665,26.570405960083,12.3449354171753,82.25,1.77189135551453,30.3180313110352,0.5,7.41955661773682,1.13936233520508,0.0,0.0,27.7555408477783,186.0,6.89791011810303,0.693178296089172,1.68842089176178,5.3201150894165,0.138148695230484,1.0,0.0,0.97584980726242,1.95856809616089,4.18235349655151,0.408514052629471,14.0625,2.0,1.74079990386963,2.53088140487671,0.0,1.0,2.0,-0.299252420663834,5.55765581130981,1.0,0.0625,1.98396909236908,916.049987792969,3.0,0.287437975406647,3.02972650527954,0.674463391304016,929.873413085938,0.120710678398609,1.65096366405487,-0.339144915342331,1059.33142089844,0.504473328590393,0.0,26.0,1469.98852539062,0.154185548424721,4.6288104057312,0.0481125228106976,1524.26782226562,418.0,0.0,1.62954914569855,3.0,0.212378948926926,1117.29040527344,3.66228413581848,0.537457466125488,0.0,5.82971620559692,0.0,6.42111015319824,0
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,40.0,0.0,0.0,7.675452709198,4.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,4.54057025909424,4.01203870773315,0.0,12.1344566345215,2.84848475456238,0.0,10.8306474685669,1.74683237075806,10.8858366012573,8.52709770202637,20.3099994659424,0.9396213889122,10.9965543746948,0.5,5.34606504440308,0.638830482959747,1.0,0.0,9.99655437469482,116.0,3.55873084068298,0.288551181554794,0.235278815031052,2.509202003479,0.111803397536278,0.0,1.0,0.129099443554878,0.268184781074524,1.53818440437317,0.214923158288002,11.0,0.0,0.273091167211533,1.07014954090118,0.0,1.0,0.0,-0.170691668987274,8.10000038146973,1.0,0.0,0.564968049526215,731.02001953125,4.0,0.102688163518906,6.40000009536743,0.597459673881531,486.927520751953,0.0,8.17888736724854,-0.0304331202059984,479.509063720703,0.144337564706802,0.0,10.0,485.759246826172,-0.00828574597835541,0.0,0.0,451.659790039062,188.0,0.0,0.20412415266037,0.0,0.0,376.435211181641,0.492799282073975,0.0,0.0,0.594861328601837,0.0,0.55258584022522,0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,12.0,0.0,0.0,3.97903060913086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.96396100521088,0.0,0.0,27.1382598876953,2.22692251205444,0.0,8.85521221160889,0.0,26.1382598876953,3.5773503780365,0.0,0.0,0.0,0.5,1.73205077648163,0.0,0.0,0.0,0.0,9.0,1.73205077648163,0.0,0.0,0.0,0.0,1.0,0.0,0.841697573661804,0.0,0.0,0.146240457892418,4.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.109680347144604,1.33333337306976,0.0,0.0,0.0,4.03000020980835,0.0,0.0365601144731045,,0.644046783447266,177.885971069336,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,9.0,3.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,28.0,0.0,0.0,4.87120962142944,1.0,3.0,0.0,0.16666667163372,1.0,0.0,0.0,0.0,0.0,2.46224331855774,1.04004192352295,0.0,10.2689142227173,1.54006576538086,0.0,8.5779161453247,0.779219269752502,8.38411331176758,6.40577745437622,52.9000015258789,0.340360075235367,7.32864665985107,0.5,3.80806040763855,0.131200969219208,0.0,,5.0517430305481,63.0,2.65564846992493,0.0129099441692233,0.157735019922256,1.74740028381348,0.0,0.0,,0.141421362757683,0.111535504460335,0.75670999288559,0.147763907909393,8.0,,0.0604902915656567,0.492799282073975,0.0,1.0,0.0,-0.063737653195858,5.14285707473755,,0.0,0.144337564706802,233.039993286133,2.0,0.0357097610831261,5.0,0.611351072788239,237.010757446289,0.0,2.38110160827637,-0.0688305199146271,226.8486328125,0.0,0.0,6.0,218.666793823242,0.0510735474526882,0.0,0.0,164.978500366211,76.0,,0.288675129413605,0.0,0.0,101.099388122559,0.492799282073975,0.0,,0.348461717367172,0.0,0.288675129413605,0
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,40.0,4.0,2.0,5.25661468505859,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0416666679084301,0.0,2.8009569644928,1.70639371871948,1.0,9.35998821258545,1.92672479152679,1.41421353816986,9.16618537902832,1.26551902294159,11.1661853790283,6.69023466110229,23.7900009155273,0.69834315776825,10.3323707580566,0.400000005960464,4.3425350189209,0.362319260835648,0.0,,5.4985556602478,67.0,3.43006896972656,0.106514222919941,0.426612436771393,2.81349611282349,0.0263114888221025,0.0,,0.216506347060204,0.401657193899155,1.99955224990845,0.0959816724061966,7.11111116409302,,0.321676075458527,1.20977282524109,4.0,0.666666686534882,0.0,-0.0282039176672697,3.23966932296753,,0.0,0.469913214445114,184.009994506836,1.0,-0.0172173585742712,1.70414197444916,0.666839718818665,417.618835449219,0.0416666679084301,5.08567523956299,0.00482364930212498,450.041473388672,0.176776692271233,0.0,10.0,544.014892578125,-0.00746761634945869,5.67623996734619,0.0833333358168602,429.316986083984,86.0,,0.402368932962418,0.0,0.142258897423744,162.610809326172,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,30.0,0.0,0.0,7.27469635009766,2.0,0.0,0.0,0.0,4.0,0.0,1.62865054607391,0.0,0.0,4.6569766998291,0.0,0.333333343267441,20.2555065155029,4.90007734298706,4.0,16.4673233032227,2.96936440467834,18.0187110900879,6.56891393661499,50.5999984741211,1.49812734127045,11.6791410446167,0.400000005960464,3.62589764595032,1.49812734127045,0.0,0.0,4.0,56.0,3.3650438785553,0.0,1.29741632938385,1.32136726379395,0.0,2.0,0.0,1.22398006916046,0.749063670635223,0.666666686534882,0.0211567878723145,8.0,0.0,1.49812734127045,0.666666686534882,0.0,0.666666686534882,0.0,0.0001715820399113,3.9375,0.0,0.0,0.0,385.019989013672,4.0,-0.0134859783574939,7.19999980926514,0.720121324062347,641.813232421875,0.0,0.0,-0.000799812085460871,626.6025390625,0.0,0.0,5.0,624.65625,0.00290758442133665,0.0,0.0,409.367797851562,74.0,0.0,0.81649661064148,0.0,0.0,290.205688476562,0.577350258827209,0.0,0.0,0.333333343267441,0.0,0.666666686534882,0
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,40.0,5.0,1.0,4.83396482467651,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0160375069826841,0.0,2.63429045677185,0.0,1.0,10.1344566345215,1.71463215351105,0.0,9.49827766418457,1.04722607135773,12.0517435073853,6.69023466110229,44.0800018310547,0.596021771430969,9.99655437469482,0.400000005960464,4.30453062057495,0.339151322841644,0.0,,5.99655437469482,69.0,3.6421070098877,0.0846979916095734,0.239709228277206,2.59263896942139,0.030381890013814,0.0,,0.139235034584999,0.211746796965599,1.80083346366882,0.0980260223150253,7.11111116409302,,0.159806162118912,1.25044357776642,5.0,0.666666686534882,1.0,-0.0554384179413319,3.23966932296753,,0.0,0.451184451580048,184.020004272461,0.0,0.00853497348725796,2.0,0.609924972057343,404.672241210938,0.0186339002102613,6.08364343643188,-0.00204255152493715,432.809356689453,0.235702261328697,0.0,9.0,511.568756103516,-6.61789745208807e-05,4.74510288238525,0.102062076330185,389.013366699219,88.0,,0.5,1.0,0.0589255653321743,178.080841064453,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
+InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,0.0,74.0,0.0,0.0,10.0411748886108,5.0,1.0,0.0277777779847383,0.000134164074552245,2.0,0.0,9.99999971718069e-10,0.0299263969063759,5.98139536123199e-07,5.72695827484131,0.000157717935508117,1.65096366405487,27.36008644104,3.90285086631775,9.30241731111892e-05,26.501443862915,1.39776146411896,26.4227981567383,13.4746913909912,115.069999694824,0.88006979227066,15.9928302764893,0.999000012874603,7.73638200759888,0.505882740020752,0.0,,12.9928302764893,1935228928.0,7.79781627655029,0.195860132575035,0.339063942432404,3.52571153640747,0.0858547315001488,0.0,,0.746997714042664,0.398394554853439,2.68889904022217,0.50348836183548,17.0,,0.391990125179291,1.85662066936493,4.0,999.0009765625,1.0,-0.267260909080505,8.16326522827148,,0.0646305605769157,0.889695107936859,689.070007324219,2.0,0.0627587363123894,10.8512115478516,,744.509521484375,0.0138888889923692,3.92513632774353,-0.0235917773097754,768.106201171875,0.523541152477264,1.0,14.0,949.943603515625,-0.0861884877085686,7.27411651611328,0.0833333358168602,654.343017578125,60000002048.0,,2.69104409217834,1.0,0.131445854902267,453.390502929688,1.369384765625,0.117851130664349,,1.85713529586792,2.0,2.37660932540894,0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,88.0,4.0,2.0,12.1850347518921,4.0,6.0,0.0277777779847383,0.16666667163372,2.0,0.0,0.0714285746216774,0.0277777779847383,1.15470051765442,7.12942743301392,3.50760173797607,2.94168281555176,23.0978755950928,4.55974960327148,1.17348229885101,21.9925518035889,2.79607033729553,27.5414905548096,14.7946825027466,52.5999984741211,1.55821263790131,28.9851036071777,0.5,9.6850700378418,0.951488316059113,0.0,0.0,26.9851036071777,400.0,7.632896900177,0.520785868167877,0.470791757106781,5.89084339141846,0.289397418498993,0.0,0.0,0.25,0.549710690975189,4.20448064804077,0.543883979320526,18.0499992370605,0.0,0.591486513614655,3.15141296386719,4.0,1.0,2.0,-0.370086222887039,10.6875,2.0,0.0,2.12307548522949,1384.0400390625,4.0,0.168585374951363,7.02551031112671,0.827790975570679,982.750549316406,0.0277777779847383,10.2197999954224,-0.0214339457452297,1060.421875,1.32686877250671,0.0,25.0,1283.79650878906,0.0123500721529126,11.9879331588745,0.0833333358168602,1281.34143066406,961.0,,0.804737865924835,2.0,0.096225045621395,1136.38024902344,1.99718797206879,0.235702261328697,2.0,2.58277082443237,2.0,3.4168872833252,0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,26.0,0.0,0.0,3.99156379699707,0.0,2.0,0.0721687823534012,0.0,1.0,0.0,0.0,0.0,0.0,2.36180734634399,0.666666686534882,0.0,6.71997594833374,1.62993609905243,1.0,6.66474103927612,1.02604758739471,8.02472877502441,4.40577745437622,25.7800006866455,0.649519026279449,2.0,0.333333343267441,2.8938467502594,0.144337564706802,0.0,0.0,0.0,29.0,2.38962864875793,0.0,0.20412415266037,1.64384686946869,0.0,1.0,0.0,0.144337564706802,0.216506347060204,1.12993609905243,0.126900359988213,4.16666650772095,0.0,0.0,0.288675129413605,0.0,0.5,0.0,-0.0846203714609146,1.63265311717987,0.0,0.0,0.0,226.020004272461,4.0,0.0128357857465744,0.979591846466064,0.598579823970795,240.728927612305,0.0,1.0,0.00833440199494362,249.101669311523,0.0,0.0,2.0,279.905395507812,0.0,1.0,0.144337564706802,68.8050308227539,26.0,0.0,0.288675129413605,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.0,0
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,34.0,4.0,0.0,4.96372127532959,1.0,1.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0175682101398706,0.0,2.83114099502563,1.67081260681152,0.0,8.35998821258545,1.67462837696075,0.5,8.33237075805664,1.08838546276093,9.49855613708496,5.81999111175537,12.8900003433228,0.607262790203094,7.33237028121948,0.400000005960464,3.9318516254425,0.33952996134758,0.0,1.0,3.0,60.0,2.91228413581848,0.10484915971756,0.19669634103775,2.30209517478943,0.0351364202797413,0.0,0.0,0.0912870913743973,0.19669634103775,1.59538793563843,0.0777793452143669,6.125,0.0,0.131130903959274,1.10517168045044,4.0,0.666666686534882,1.0,-0.0330088958144188,3.11111116409302,0.0,0.0,0.348461717367172,233.009994506836,1.0,-0.0127048436552286,1.79999995231628,0.854064106941223,350.714263916016,0.0,5.08567523956299,0.00502702174708247,363.7353515625,0.144337564706802,0.0,7.0,407.6005859375,0.00165419722907245,3.04182171821594,0.102062076330185,297.497406005859,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,112.1103515625,0.492799282073975,0.0,0.0,0.594861328601837,1.0,0.492799282073975,0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,22.0,0.0,0.0,5.53557348251343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51778674125671,0.0,1.0,36.8510131835938,2.41960763931274,0.0,12.8069496154785,1.28571426868439,29.2324562072754,5.154700756073,0.0,0.0,34.8510131835938,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,1.4578629732132,1.33333337306976,0.0,0.0,0.0,0.642857134342194,0.0,0.0,0.134521722793579,6.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.0448405742645264,2.22222232818604,0.0,0.0,0.0,5.03999996185303,0.0,-0.0672608613967896,3.0,0.594177007675171,374.542022705078,0.413265317678452,0.0,0.0448405742645264,360.666381835938,0.0,0.0,4.0,356.131713867188,0.0,0.0,0.0,182.736328125,29.0,4.0,0.666666686534882,2.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,46.0,5.0,1.0,7.21517848968506,4.0,4.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0226804614067078,0.0,4.47134399414062,2.186856508255,0.0,11.0,2.94270539283752,0.200000002980232,11.0,1.911829829216,12.0,7.94131135940552,0.0,1.22380137443542,10.0,0.5,5.43185186386108,0.754431247711182,0.0,,7.0,135.0,3.99981784820557,0.396628767251968,0.219416096806526,2.94067072868347,0.202804580330849,0.0,,0.117851130664349,0.273001730442047,2.15882754325867,0.00121112167835236,9.09090900421143,,0.2559854388237,1.57320654392242,5.0,1.0,0.0,-0.000284783745883033,5.625,,0.0,0.78147441148758,619.0,1.0,-0.000266181479673833,3.78698229789734,0.789405584335327,567.954345703125,0.0,13.4157161712646,-4.99246998515446e-05,588.853271484375,0.450523793697357,0.0,10.0,651.755249023438,-4.46508829554659e-06,4.79707670211792,0.102062076330185,538.91259765625,182.0,,0.20412415266037,0.0,0.0721687823534012,363.178253173828,0.433012694120407,0.0,,0.61237245798111,1.0,0.649519026279449,0
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,36.0,5.0,1.0,4.75661468505859,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0402003787457943,0.0,2.5509569644928,1.3731781244278,1.0,8.77446937561035,1.78648662567139,1.41421353816986,8.33209228515625,1.11545419692993,10.6641836166382,5.98312759399414,20.2299995422363,0.563420534133911,8.99627590179443,0.25,3.80453038215637,0.316696524620056,0.0,,2.33209204673767,54.0,3.23902487754822,0.0804007574915886,0.370301723480225,2.54033637046814,0.0124225998297334,0.0,,0.208887293934822,0.283422887325287,1.50166130065918,0.054429791867733,6.125,,0.246867805719376,1.02437734603882,4.0,0.333333343267441,0.0,-0.0200992170721292,2.51999998092651,,0.0,0.333333343267441,200.009994506836,1.0,-0.00167577096726745,1.48760330677032,0.53273618221283,353.765655517578,0.0372678004205227,3.96540641784668,-0.00554914213716984,375.984771728516,0.0833333358168602,,8.0,449.103363037109,0.00010923503577942,4.29827976226807,0.0833333358168602,320.611419677734,60.0,,0.471404522657394,0.0,0.16666667163372,70.842643737793,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,84.0,11.0,1.0,8.95986270904541,0.0,0.0,0.0561312772333622,0.25,0.0,0.0,0.0,0.0497698783874512,0.70710676908493,5.02337169647217,0.0,4.13085174560547,19.6833953857422,3.47915863990784,0.0,19.4945526123047,2.19545602798462,27.0993919372559,12.2507123947144,72.5500030517578,1.37183475494385,26.6532897949219,0.5,8.16470336914062,0.831392526626587,0.0,0.0,23.9253253936768,272.0,7.27638483047485,0.344313681125641,0.558330416679382,5.65861988067627,0.145296826958656,0.0,,0.342651605606079,0.63447767496109,4.65758228302002,0.325040847063065,13.4320983886719,,0.625299274921417,3.21585988998413,8.0,1.0,1.0,-0.166677996516228,6.25,,0.0,2.0134756565094,569.039978027344,0.0,0.0722829103469849,3.72889423370361,0.957295298576355,899.480651855469,0.0306620299816132,8.131911277771,-0.142746403813362,1013.64093017578,0.991127252578735,1.0,23.0,1318.89196777344,0.108116984367371,12.2879676818848,0.170103460550308,1218.22229003906,546.0,,1.10028660297394,1.0,0.24753525853157,934.036437988281,2.21582221984863,0.19245009124279,,3.52377390861511,4.0,4.234046459198,0
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,34.0,0.0,0.0,8.69213008880615,2.0,6.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,6.37831497192383,3.18138217926025,0.0,22.2555065155029,4.88864755630493,0.0,15.6791410446167,3.20679569244385,14.6791410446167,7.65685415267944,50.5999984741211,2.09077024459839,10.3395700454712,0.444444447755814,4.91421365737915,1.42038512229919,0.0,0.0,9.33957004547119,122.0,3.12132024765015,0.963342785835266,0.0,1.95710682868958,0.717830061912537,0.0,0.0,0.0,0.0,1.20710682868958,0.0532336235046387,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0292586721479893,9.0,0.0,0.0,0.426776707172394,639.02001953125,6.0,0.00104014680255204,9.14285755157471,0.646602988243103,673.006164550781,0.0,5.8963303565979,0.00268669822253287,631.079833984375,0.239276692271233,0.0,7.0,562.360290527344,-0.0143933882936835,0.0,0.0,487.37744140625,165.0,0.0,0.0,0.0,0.0,404.331207275391,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,34.0,0.0,1.0,5.38503074645996,0.0,2.0,0.0,0.200000002980232,1.0,0.0,0.5,0.0,0.81649661064148,2.61670446395874,0.894427180290222,1.0,11.3234071731567,1.6398561000824,2.82842707633972,9.32836818695068,0.672905206680298,11.1028366088867,7.27602100372314,46.5299987792969,0.261541068553925,10.434928894043,0.5,4.180739402771,0.128571107983589,0.0,0.0,5.66418409347534,74.0,3.36352944374084,0.0389592051506042,0.244929805397987,2.15109062194824,0.0,0.0,0.0,0.218443363904953,0.122160486876965,0.859432756900787,0.372097313404083,9.0,1.0,0.10179939866066,0.557677507400513,0.0,1.0,2.0,-0.21013705432415,4.83950614929199,1.0,0.0,0.235702261328697,252.029998779297,3.0,0.0149889225140214,4.5,0.846005201339722,299.128326416016,0.0294627826660872,1.0,0.0649631768465042,292.724914550781,0.0,0.0,8.0,309.056488037109,-0.103431798517704,1.3731781244278,0.0,248.277450561523,102.0,0.0,0.569035589694977,2.0,0.0,154.773468017578,1.20710682868958,0.235702261328697,1.0,0.617851138114929,0.0,0.638071179389954,1
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,314.0,26.0,6.0,29.471809387207,0.0,0.0,0.133306607604027,8.25507259368896,0.0,0.0,0.0,0.261664479970932,0.0,18.3541851043701,0.0,22.3068714141846,93.5135040283203,14.9883308410645,0.0,100.737205505371,10.0272760391235,126.62434387207,41.1202278137207,385.959991455078,6.92884492874146,136.310974121094,0.481481492519379,25.9287281036377,4.94587659835815,2.0,,149.746063232422,2568.0,27.8768310546875,3.09932851791382,4.51727199554443,20.5421104431152,2.0746283531189,0.0,,2.72568845748901,5.56634616851807,17.1729431152344,1.23233139514923,45.5253982543945,,6.85058641433716,14.6905727386475,12.0,0.928571403026581,0.0,-0.46342945098877,17.40234375,,0.129261121153831,10.4820117950439,4145.240234375,0.0,0.0164154507219791,10.3834991455078,0.928615927696228,4985.09033203125,0.50225442647934,14.0841579437256,-0.176460549235344,5991.9560546875,8.99185466766357,,104.0,9014.8896484375,-0.164927661418915,38.9521408081055,0.368499606847763,9727.431640625,16298.0,,8.41408634185791,6.0,0.840221405029297,9141.396484375,13.3479280471802,2.30637145042419,,19.8298664093018,12.0,29.8652935028076,0
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,5.85071229934692,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0705919787287712,0.0,3.09202289581299,0.0,0.333333343267441,51.6180801391602,2.46722674369812,0.0,13.8188610076904,1.39867055416107,21.6377220153809,5.98312759399414,26.0200004577637,0.72711306810379,18.6377220153809,0.400000005960464,3.78769373893738,0.600186705589294,0.0,,7.81886053085327,58.0,3.3650438785553,0.141183957457542,0.489075571298599,2.30453038215637,0.0,0.0,,0.423551887273788,0.385721743106842,1.4267463684082,0.0304300915449858,6.125,,0.500585794448853,1.30473780632019,4.0,0.666666686534882,0.0,-0.00926522258669138,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.00133987504523247,1.79999995231628,0.585274994373322,476.743927001953,0.0,3.30192732810974,-0.000647097884211689,503.273559570312,0.0,1.0,7.0,590.605407714844,-0.013874351978302,5.65685415267944,0.0833333358168602,393.721466064453,62.0,,0.577350258827209,0.0,0.16666667163372,108.16357421875,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,22.0,0.0,0.0,5.69027423858643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.95194792747498,0.0,1.0,36.8510131835938,2.99647283554077,0.0,12.8069496154785,1.71428573131561,29.2324562072754,5.154700756073,0.0,0.0,34.8510131835938,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,1.94381725788116,1.33333337306976,0.0,2.0,0.0,0.857142865657806,0.0,0.0,0.20918470621109,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0697282329201698,2.22222232818604,0.0,0.0,0.0,19.0400009155273,2.0,-0.104592353105545,3.0,0.592591524124146,362.415679931641,0.551020383834839,0.0,0.0697282329201698,350.808044433594,0.0,0.0,4.0,342.378082275391,0.0,0.0,0.0,172.777877807617,29.0,4.0,0.666666686534882,0.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,46.0,5.0,1.0,6.75661468505859,0.0,0.0,0.0277777779847383,0.0,3.0,0.0,0.721124768257141,0.0402003787457943,0.0,3.43940114974976,3.88832259178162,0.333333343267441,10.3599882125854,2.72997641563416,2.21041893959045,10.498556137085,1.55036914348602,13.3323707580566,7.56047773361206,3.24000000953674,0.842905879020691,11.3323707580566,0.5,4.69837713241577,0.52953165769577,0.0,,6.16618537902832,88.0,4.26396894454956,0.315538257360458,0.685786485671997,3.00332260131836,0.0496903993189335,0.0,,0.464809060096741,0.540862739086151,1.95252978801727,0.0829566419124603,8.10000038146973,,0.493535995483398,1.44913530349731,4.0,1.0,0.0,-0.0558863766491413,3.40828394889832,,0.0,0.919957399368286,439.010009765625,1.0,0.00952425319701433,2.28571438789368,0.789568305015564,538.196472167969,0.0745356008410454,3.30192732810974,0.00554840033873916,578.507629394531,0.19245009124279,0.0,11.0,718.280822753906,0.0053316680714488,5.65685415267944,0.0833333358168602,578.649108886719,120.0,,0.788675129413605,0.0,0.131445854902267,291.777465820312,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,38.0,0.0,0.0,6.97463417053223,0.0,0.0,0.0,0.0,3.0,0.0,0.598408460617065,0.0,0.5,3.84184956550598,0.0,0.333333343267441,18.3966674804688,2.41096806526184,2.21041893959045,14.0557765960693,1.40790450572968,16.3291130065918,7.98312759399414,79.4800033569336,0.294998288154602,13.6323146820068,0.428571432828903,4.70190715789795,0.167138949036598,0.0,0.0,8.66633987426758,96.0,3.60419034957886,0.0954124182462692,0.444746911525726,2.54611206054688,0.025000000372529,0.0,0.0,0.314686119556427,0.195091232657433,0.977283895015717,0.279083609580994,10.0,1.0,0.135339453816414,0.721404492855072,0.0,0.75,1.0,-0.215917870402336,5.76000022888184,0.0,0.0,0.402368932962418,271.049987792969,1.0,0.0902719870209694,5.53086423873901,0.864321172237396,450.91650390625,0.0,0.0,0.0347242802381516,435.928314208984,0.0833333358168602,0.0,9.0,451.004272460938,-0.0830821320414543,0.0,0.0,377.007293701172,141.0,0.0,0.577350258827209,2.0,0.0,265.070159912109,0.98559856414795,0.0,1.0,0.643950521945953,0.0,0.638071179389954,0
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,58.0,4.0,2.0,5.92889308929443,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0299263969063759,0.0,3.16269135475159,0.0,0.5,17.2806015014648,2.2410728931427,0.0,14.077446937561,1.35003697872162,23.5835800170898,9.19023418426514,17.0699996948242,0.788302361965179,19.1548938751221,0.5,5.53702354431152,0.478713005781174,1.0,,15.1548948287964,112.0,5.50382852554321,0.170264527201653,0.450940012931824,3.58490467071533,0.0660102441906929,0.0,,0.313698709011078,0.437986493110657,2.4483540058136,0.399866342544556,10.0833330154419,,0.421984702348709,1.93622601032257,4.0,1.0,1.0,-0.233165442943573,3.80622839927673,,0.0134987309575081,1.01307117938995,157.039993286133,1.0,0.0451923012733459,2.77777767181396,0.829923629760742,443.977172851562,0.0357142873108387,4.94145393371582,0.0262911561876535,497.384246826172,0.534517824649811,0.0,15.0,641.18896484375,0.0585079379379749,6.26120090484619,0.0833333358168602,540.891540527344,193.0,,1.71448707580566,0.0,0.100592233240604,327.374328613281,2.30946588516235,0.433012694120407,,2.58978915214539,2.0,3.20201301574707,0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,36.0,6.0,0.0,4.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.043919637799263,0.0,2.61790370941162,0.0,1.0,16.4872226715088,1.85861170291901,0.0,10.2838296890259,1.17206525802612,14.5676584243774,5.98312759399414,20.2299995422363,0.587462186813354,15.49964427948,0.25,3.80453038215637,0.330576986074448,0.0,,4.28382921218872,54.0,3.23902487754822,0.087839275598526,0.409902840852737,2.54033637046814,0.0140859046950936,0.0,,0.228213146328926,0.312728554010391,1.50166130065918,0.0881220549345016,6.125,,0.273268550634384,1.02437734603882,4.0,0.333333343267441,0.0,-0.0187772326171398,2.51999998092651,,0.0,0.333333343267441,113.019996643066,0.0,-0.0415751188993454,1.48760330677032,0.455071121454239,384.353973388672,0.0422577112913132,3.96540641784668,0.0168833639472723,410.83740234375,0.0833333358168602,0.0,8.0,487.641052246094,-0.000592038268223405,4.29827976226807,0.0833333358168602,343.093627929688,60.0,,0.471404522657394,0.0,0.16666667163372,74.1790618896484,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,34.0,2.0,0.0,6.81155490875244,6.0,6.0,0.0,0.0,0.0,0.0,0.111111111938953,0.0,0.0,4.13299322128296,4.25040102005005,0.0,10.0,2.56891417503357,0.0,9.0,1.56649661064148,8.0,7.65685415267944,0.0,0.930903673171997,7.0,0.444444447755814,4.91421365737915,0.53324830532074,2.0,0.0,6.0,122.0,3.12132024765015,0.288675129413605,0.0,1.95710682868958,0.143728733062744,0.0,0.0,0.0,0.0,1.20710682868958,0.0027289274148643,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,2.0,-0.000875590892974287,9.0,0.0,0.0,0.426776707172394,639.0,0.0,-0.000432746193837374,9.14285755157471,0.861717104911804,458.653198242188,0.0,11.2405834197998,-1.97048047994031e-05,429.878112792969,0.239276692271233,0.0,7.0,385.908111572266,0.000203709350898862,0.0,0.0,333.450714111328,165.0,0.0,0.0,0.0,0.0,278.591125488281,0.0,0.0,0.0,0.0,0.0,0.0,2
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,48.0,1.0,0.0,6.71383762359619,6.0,5.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0416666679084301,0.5,4.15737056732178,1.39613628387451,0.5,12.5489377975464,2.90102982521057,0.70710676908493,11.9962759017944,2.00168609619141,15.1028366088867,8.10444831848145,26.2999992370605,1.39536130428314,12.6604595184326,0.428571432828903,5.3256983757019,0.99775218963623,1.0,0.0,8.99627590179443,118.0,4.25315809249878,0.27250462770462,0.28739070892334,3.15737056732178,0.133764311671257,1.0,0.0,0.165963649749756,0.377112537622452,2.15854430198669,0.267305880784988,9.09090900421143,0.0,0.401226162910461,1.62123441696167,0.0,0.75,2.0,-0.174462333321571,4.79289960861206,1.0,0.0,0.713373184204102,515.02001953125,0.0,0.0612367428839207,3.26530623435974,0.749621748924255,502.193420410156,0.0,6.40992593765259,-0.0104256104677916,531.114685058594,0.402368932962418,0.0,11.0,617.490844726562,-0.0094142397865653,5.14491653442383,0.102062076330185,504.780609130859,168.0,0.0,0.492799282073975,1.0,0.0721687823534012,342.497833251953,0.86186808347702,0.0,1.0,1.07640624046326,0.0,1.26007962226868,1
+InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0,96.0,10.0,2.0,11.5126485824585,0.0,0.0,0.0555555559694767,0.0,3.0,0.0,1.5,0.0526068583130836,0.200000002980232,6.32536029815674,4.59843301773071,1.74020218849182,20.5489387512207,5.56678056716919,2.39522385597229,20.9962768554688,2.95021891593933,29.6604595184326,13.8804693222046,26.2999992370605,1.81040227413177,27.9925518035889,0.454545468091965,8.98651313781738,1.09535574913025,1.0,0.0,22.6604595184326,339.0,8.62628173828125,0.592442750930786,1.575115442276,6.20692682266235,0.3103968501091,0.0,0.0,1.56564116477966,1.60090887546539,4.72275590896606,0.255403369665146,15.3900003433228,0.0,1.37719345092773,3.60732364654541,8.0,0.833333313465118,1.0,-0.105805061757565,6.63520431518555,1.0,0.25,2.41494607925415,1102.02001953125,3.0,-0.0223246999084949,4.5,0.892975091934204,1156.4736328125,0.25,10.4966163635254,0.0119964824989438,1308.97241210938,1.60863292217255,0.0,26.0,1755.94458007812,-0.0798672437667847,13.3479442596436,0.16666667163372,1590.72741699219,784.0,,2.12273550033569,0.0,0.218443363904953,1239.00732421875,3.11476063728333,0.433012694120407,1.0,3.9630823135376,4.0,4.35696125030518,0
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,28.0,0.0,0.0,5.43781709671021,2.0,3.0,0.0,0.0,2.0,0.0,0.16666667163372,0.0,0.5,2.90403032302856,2.24957680702209,0.0,9.54893779754639,1.6935967206955,0.894427180290222,7.99627590179443,0.80321615934372,8.77074527740479,6.40577745437622,26.2999992370605,0.360235095024109,5.66418409347534,0.5,3.77005553245544,0.173800349235535,0.0,0.0,4.66418409347534,65.0,2.88962864875793,0.101631566882133,0.0589255653321743,1.38502776622772,0.0,0.0,0.0,0.0833333358168602,0.0416666679084301,0.80258584022522,0.270854264497757,8.0,0.0,0.0294627826660872,0.433012694120407,0.0,1.0,1.0,-0.165358111262321,5.14285707473755,1.0,0.0,0.288675129413605,305.019989013672,3.0,0.0505840703845024,7.19999980926514,0.726760506629944,246.400985717773,0.0,2.38110160827637,-0.0157024636864662,227.785949707031,0.0,0.0,5.0,211.758987426758,-0.00452743517234921,1.04004192352295,0.0,157.102966308594,79.0,0.0,0.40824830532074,1.0,0.0,118.581977844238,0.288675129413605,0.0,1.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,42.0,6.0,0.0,5.26037120819092,0.0,0.0,0.0240562614053488,0.333333343267441,0.0,0.0,0.0,0.0487938113510609,0.0,2.75219416618347,0.0,1.65096366405487,18.2616920471191,2.06947207450867,0.0,11.6159210205078,1.17255759239197,17.2318420410156,6.85337114334106,40.4599990844727,0.662931144237518,16.006311416626,0.400000005960464,4.19837713241577,0.397983610630035,0.0,,9.54790687561035,67.0,3.87279200553894,0.118716478347778,0.40541335940361,2.86036610603333,0.00481125246733427,0.0,,0.318081676959991,0.383877635002136,1.81676292419434,0.148981004953384,7.11111116409302,,0.400603383779526,1.33160018920898,3.0,0.666666686534882,0.0,-0.0269017349928617,2.72222232818604,,0.0,0.504473328590393,124.029998779297,0.0,-0.0489269830286503,1.70414197444916,0.574537873268127,423.152557373047,0.0166666675359011,1.65096366405487,-0.0059116818010807,460.313079833984,0.0680413842201233,0.0,10.0,570.9326171875,-0.0170445144176483,5.85380077362061,0.0680413842201233,428.677185058594,84.0,,0.760079681873322,0.0,0.20412415266037,149.743728637695,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,34.0,0.0,0.0,4.67120838165283,5.0,1.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0226804614067078,0.0,2.6724853515625,0.0,0.0,8.35998821258545,1.68972265720367,0.0,8.16618537902832,1.07852697372437,9.16618537902832,5.81999111175537,26.0200004577637,0.614093363285065,7.33237028121948,0.400000005960464,3.9318516254425,0.349584937095642,0.0,,3.33237051963806,60.0,2.91228413581848,0.090721845626831,0.20412415266037,2.30209517478943,0.0261891391128302,0.0,,0.117851130664349,0.196418553590775,1.59538793563843,0.0295683071017265,6.125,,0.136082768440247,1.10517168045044,5.0,0.666666686534882,0.0,-0.0122158136218786,3.11111116409302,,0.0,0.348461717367172,233.009994506836,1.0,-0.00217621214687824,1.79999995231628,0.80751895904541,371.371765136719,0.0,7.73231601715088,-0.000379743170924485,387.458221435547,0.144337564706802,1.0,7.0,435.116180419922,-1.22295241453685e-05,3.96540641784668,0.102062076330185,312.362762451172,64.0,,0.20412415266037,0.0,0.0721687823534012,112.549018859863,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,32.0,0.0,0.0,6.17926454544067,1.0,0.0,0.0,0.0,4.0,0.0,1.88988161087036,0.0,0.0,3.23426651954651,0.0,2.38110160827637,8.77446937561035,2.9786262512207,6.60385465621948,7.33209180831909,1.36608517169952,9.66418361663818,6.73205089569092,20.2299995422363,0.769800364971161,9.32836818695068,0.5,3.55341792106628,0.0,0.0,0.0,4.0,43.0,3.34715056419373,0.0,1.02730774879456,2.10313367843628,0.0,3.0,0.0,0.752732992172241,1.11406552791595,0.769800364971161,0.0750840380787849,8.0,1.0,0.536715269088745,0.0,0.0,1.0,0.0,-0.0243248660117388,3.11111116409302,0.0,0.0,0.0,473.010009765625,4.0,-0.011153245344758,2.8125,0.96011608839035,355.050231933594,0.172132596373558,0.0,-0.00209324085153639,355.142730712891,0.0,0.0,8.0,403.723968505859,2.9333579732338e-05,0.0,0.0,307.47705078125,65.0,0.0,0.859116733074188,0.0,0.0,137.986129760742,1.82136726379395,0.38490018248558,0.0,1.53960072994232,0.0,0.962250471115112,0
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,16.0,0.0,0.0,3.43915748596191,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.72718024253845,0.5,0.0,5.71997594833374,1.21298611164093,1.0,4.33237028121948,0.371785014867783,4.4985556602478,4.28445720672607,52.0400009155273,0.0,2.52617335319519,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.136082768440247,0.81649661064148,0.0,1.0,0.0,0.235702261328697,0.0,0.0,0.0633089244365692,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0145403733476996,2.25,0.0,0.0,0.0,176.020004272461,2.0,-0.031295120716095,4.0,0.782808423042297,159.586837768555,0.0,0.0,0.01418103184551,140.715438842773,0.0,2.0,2.0,122.448280334473,0.0,1.0,0.0,49.0043754577637,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,62.0,0.0,0.0,8.55698871612549,1.0,3.0,0.0176776703447104,0.25,2.0,0.5,0.16666667163372,0.0610843934118748,0.0,4.66882371902466,2.21041893959045,1.5,21.3966674804688,3.10049414634705,1.68686532974243,16.3310813903809,2.43959522247314,25.0227737426758,10.0080718994141,72.7099990844727,1.7643529176712,30.3364334106445,0.5,6.11259078979492,0.712603032588959,0.0,0.0,30.0001106262207,119.0,5.19359254837036,0.408052653074265,1.11489295959473,4.4988751411438,0.126180171966553,0.0,2.0,0.40968781709671,1.69744086265564,3.83826065063477,0.38701993227005,11.0769233703613,0.0,1.60666680335999,1.82857739925385,0.0,1.0,2.0,-0.213902652263641,4.48148155212402,2.0,0.0,1.32906639575958,469.049987792969,4.0,0.154560446739197,2.08333325386047,0.649264693260193,871.670166015625,0.132246091961861,0.908560276031494,-0.3128522336483,989.142395019531,0.335167527198792,0.0,21.0,1338.80822753906,0.224781602621078,4.30176639556885,0.0453609228134155,1355.60241699219,228.0,0.0,0.936020135879517,3.0,0.200232788920403,862.436950683594,2.53813362121582,0.349584937095642,0.0,4.45027303695679,0.0,5.09907817840576,0
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,46.0,5.0,1.0,6.48543643951416,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,3.39630460739136,0.0,1.65096366405487,26.1999759674072,2.62732195854187,0.0,14.2355670928955,1.65188837051392,21.1390419006348,7.56047773361206,17.0699996948242,1.0501184463501,22.4228706359863,0.5,4.73638200759888,0.530914962291718,1.0,0.0,22.2123985290527,84.0,4.06383609771729,0.253178983926773,0.699150860309601,3.13352584838867,0.02708875015378,0.0,0.0,0.435978978872299,0.799457132816315,2.33458280563354,0.191833645105362,8.10000038146973,,0.784205734729767,1.39430165290833,3.0,1.0,1.0,-0.0621572472155094,3.40828394889832,,0.0,0.830066502094269,106.029998779297,0.0,0.00090843508951366,1.99111115932465,0.697455644607544,580.630432128906,0.0545544736087322,2.7494592666626,-0.0639977529644966,639.647766113281,0.144337564706802,0.0,12.0,801.439819335938,0.0489208772778511,7.30836629867554,0.0680413842201233,652.943542480469,116.0,,0.6910440325737,0.0,0.184195280075073,296.342407226562,1.40924251079559,0.117851130664349,,1.94750583171844,3.0,2.06838130950928,0
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0,42.0,2.0,1.0,5.8251485824585,2.0,3.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0175682101398706,0.0,3.43019580841064,0.0,0.0,11.1344566345215,2.18843364715576,0.0,10.6644620895386,1.34635782241821,11.6644620895386,7.23420429229736,33.1199989318848,0.829188704490662,9.66446208953857,0.428571432828903,4.93185186386108,0.491165786981583,0.0,1.0,6.49827718734741,107.0,3.64626431465149,0.185307294130325,0.20407934486866,2.69067072868347,0.082273855805397,0.0,0.0,0.117851130664349,0.244447663426399,1.96861410140991,0.163015842437744,8.10000038146973,1.0,0.206292510032654,1.51341998577118,4.0,0.75,2.0,-0.0769496932625771,4.76033067703247,0.0,0.0,0.637136876583099,351.019989013672,1.0,0.00411953218281269,3.11111116409302,0.736781418323517,446.057952880859,0.0,8.45335292816162,-0.00846162531524897,467.789184570312,0.348461717367172,0.0,9.0,524.231994628906,0.0116305164992809,4.19535875320435,0.102062076330185,417.516571044922,133.0,0.0,0.20412415266037,0.0,0.0721687823534012,250.609970092773,0.433012694120407,0.0,0.0,0.61237245798111,1.0,0.679412364959717,0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,6.0,0.0,0.0,2.97489356994629,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,18.4255065917969,0.909137308597565,0.0,5.90347480773926,0.0,8.71275329589844,2.70710682868958,0.0,0.0,0.0,0.5,1.41421353816986,0.0,0.0,0.0,0.0,6.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,3.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0697282329201698,2.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0174320582300425,0.0,0.617235898971558,91.8749542236328,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,26.0,0.0,0.0,7.27791690826416,0.0,4.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,5.37831497192383,2.74635624885559,0.0,20.2555065155029,4.18154048919678,0.0,13.6791410446167,2.84077024459839,12.6791410446167,6.24264049530029,50.5999984741211,1.92668557167053,11.1277532577515,0.428571432828903,3.91421365737915,1.43566012382507,0.0,0.0,7.33957052230835,74.0,2.41421365737915,0.75,0.0,1.45710682868958,0.375,0.0,0.0,0.0,0.0,0.853553414344788,0.0553488358855247,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0290999952703714,7.0,0.0,0.0,0.25,385.019989013672,6.0,-0.0148008465766907,7.19999980926514,0.670312464237213,556.8154296875,0.0,2.52506470680237,0.029118612408638,513.476379394531,0.125,0.0,5.0,440.308624267578,-0.014318723231554,0.0,0.0,358.424713134766,84.0,0.0,0.0,0.0,0.0,264.519897460938,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,28.0,0.0,0.0,5.72285413742065,0.0,4.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,3.17912459373474,3.26598644256592,0.0,9.13445663452148,1.7504894733429,0.0,7.83064794540405,1.31065499782562,7.83064794540405,6.40577745437622,23.4699993133545,0.68125593662262,7.55346584320068,0.400000005960464,3.84606528282166,0.141421362757683,0.0,0.0,5.66418409347534,54.0,2.4711971282959,0.0,0.428031176328659,1.85162401199341,0.0,0.0,1.0,0.15811388194561,0.431720674037933,1.10517168045044,0.183996796607971,8.0,1.0,0.100000001490116,0.40824830532074,0.0,0.666666686534882,0.0,-0.0877182856202126,5.14285707473755,0.0,0.0,0.0,428.019989013672,6.0,-0.0672216787934303,3.67346930503845,0.636484026908875,318.789672851562,0.0,2.94168281555176,0.094958208501339,307.36474609375,0.0,0.0,7.0,307.840240478516,-0.0236931145191193,0.0,0.0,264.061218261719,72.0,0.0,0.20412415266037,0.0,0.0,148.105316162109,0.55258584022522,0.0,0.0,0.637136876583099,0.0,0.288675129413605,0
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,46.0,6.0,0.0,4.95107555389404,0.0,0.0,0.0277777779847383,0.5,0.0,0.0,0.0,0.0229216124862432,0.0,2.59910464286804,0.0,0.333333343267441,13.4109706878662,1.73352658748627,0.0,11.8549022674561,1.03744471073151,15.9345941543579,7.56047773361206,34.1399993896484,0.562807023525238,13.8243083953857,0.5,4.69837713241577,0.335099339485168,0.0,,8.07633781433105,88.0,4.26396894454956,0.103981830179691,0.262696802616119,3.00332260131836,0.0202860198915005,0.0,,0.174797475337982,0.220364063978195,1.95252978801727,0.12105143815279,8.10000038146973,,0.186119854450226,1.44913530349731,4.0,1.0,0.0,-0.0167280063033104,3.40828394889832,,0.0,0.919957399368286,106.040000915527,0.0,-0.0118653699755669,2.28571438789368,0.616139352321625,338.637329101562,0.0124225998297334,3.30192732810974,0.000860255968291312,371.591827392578,0.19245009124279,0.0,11.0,456.209167480469,-0.0374210327863693,5.65685415267944,0.0833333358168602,352.305053710938,120.0,,0.788675129413605,0.0,0.131445854902267,153.523284912109,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,94.0,0.0,0.0,10.4495258331299,1.0,7.0,0.0500000007450581,0.814325273036957,0.0,0.25,0.0,0.0781284347176552,0.0,6.06146907806396,0.0,1.19055080413818,23.5378284454346,4.61840295791626,0.0,22.9902210235596,2.9039888381958,32.2040863037109,13.8280630111694,17.0699996948242,2.15783953666687,28.5945777893066,0.5,9.02487754821777,1.25642240047455,0.0,0.0,25.8980331420898,328.0,8.4978551864624,0.727217972278595,0.796075522899628,5.77702951431274,0.359160959720612,0.0,2.0,0.586748540401459,1.12242066860199,5.39387178421021,0.753251075744629,15.3900003433228,2.0,1.01459801197052,3.32986688613892,0.0,1.0,4.0,-0.441086739301682,7.13580226898193,2.0,0.0,2.39103484153748,954.080017089844,6.0,-0.143017560243607,5.11999988555908,0.789045810699463,983.791687011719,0.0,7.38071346282959,0.321773022413254,1103.51428222656,1.06531405448914,0.0,24.0,1424.59582519531,0.0094056436792016,7.64750289916992,0.136082768440247,1278.39721679688,808.0,0.0,1.56294882297516,4.0,0.368390560150146,1029.44421386719,2.09341287612915,0.0,0.0,3.94405841827393,0.0,4.2277512550354,0
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,90.0,10.0,2.0,12.3090763092041,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.095069095492363,0.0,6.99661874771118,0.0,5.31369256973267,48.8510131835938,5.95188140869141,0.0,26.8069496154785,3.71812534332275,45.4231796264648,13.1209554672241,0.0,2.65753102302551,41.613899230957,0.5,8.5753870010376,1.81439125537872,0.0,,43.5173721313477,277.0,7.86127090454102,0.97217833995819,1.6759979724884,5.97948932647705,0.754593133926392,2.0,,1.08231937885284,2.2754955291748,4.81508874893188,0.148104220628738,14.4099721908569,,2.61753058433533,3.88704609870911,8.0,1.0,0.0,-0.0611044876277447,6.43787002563477,,0.0,2.23566174507141,535.039978027344,1.0,-0.0235431902110577,3.75,0.650813460350037,1453.10961914062,0.162698417901993,8.69190216064453,0.010689465329051,1664.759765625,1.73965048789978,0.0,26.0,2228.96215820312,0.0376931950449944,17.8274536132812,0.16666667163372,2238.13403320312,603.0,,1.35512804985046,0.0,0.262891709804535,1931.59460449219,2.59419345855713,0.222222223877907,,4.01762342453003,4.0,5.39508724212646,0
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,52.0,1.0,0.0,9.97931575775146,10.0,10.0,0.0,0.0,2.0,0.0,0.0833333358168602,0.0,0.0,6.26478433609009,3.91727495193481,0.0,14.7744693756104,4.280442237854,0.603022694587708,13.3320922851562,2.63239216804504,13.6641836166382,10.6484184265137,17.0699996948242,1.68460559844971,11.3320922851562,0.5,6.77005577087402,1.06619608402252,0.0,0.0,10.3320922851562,239.0,5.01094913482666,0.665526151657104,0.102062076330185,2.88502788543701,0.408098042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.86324608325958,0.121041655540466,14.0,0.0,0.0510310381650925,1.19251394271851,0.0,1.0,0.0,-0.0234891343861818,11.0769233703613,1.0,0.0,0.754846334457397,1339.01000976562,2.0,-0.0351925380527973,13.0909090042114,0.892023622989655,645.704162597656,0.0,15.159595489502,-0.00172985868994147,625.938781738281,0.471256941556931,0.0,11.0,607.423950195312,-0.000106062878330704,2.20812511444092,0.0,534.887145996094,444.0,0.0,0.40824830532074,1.0,0.0,480.387420654297,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,18.0,0.0,0.0,4.8284273147583,4.0,4.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.0,2.91421365737915,3.61440801620483,0.0,6.0,1.70710682868958,0.0,5.0,0.95710676908493,4.0,4.8284273147583,0.0,0.5,3.0,0.400000005960464,2.91421365737915,0.25,0.0,0.0,2.0,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,0.0,5.0,0.0,0.0,0.0,331.0,2.0,0.0,5.33333349227905,0.730972766876221,218.281509399414,0.0,3.96540641784668,0.0,191.182907104492,0.0,0.0,3.0,151.069259643555,0.0,0.0,0.0,106.416702270508,35.0,0.0,0.0,0.0,0.0,62.8760070800781,0.0,0.0,0.0,0.0,0.0,0.0,0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,52.0,5.0,1.0,8.34497451782227,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,4.47589302062988,0.0,4.24264049530029,41.8510131835938,3.84669518470764,0.0,18.8069496154785,2.3135392665863,34.4231796264648,8.43072128295898,0.0,2.02843022346497,34.5173721313477,0.400000005960464,5.1258978843689,0.621711075305939,0.0,,62.2741928100586,83.0,4.70683860778809,0.324733823537827,1.32344186306,3.40286374092102,0.0944911167025566,1.0,,0.770649373531342,2.47606730461121,3.02167391777039,0.148241385817528,9.09090900421143,,2.02338099479675,1.35738360881805,3.0,0.666666686534882,0.0,-0.061004500836134,3.59999990463257,,0.0,0.740749597549438,115.040000915527,1.0,0.0393156111240387,1.9753086566925,0.613915979862213,845.779113769531,0.187279552221298,2.38110160827637,-0.122636020183563,945.657958984375,0.235702261328697,0.0,15.0,1222.47326660156,0.0709536969661713,5.3686580657959,0.0680413842201233,1119.44384765625,144.0,,0.915848970413208,0.0,0.175366476178169,671.68310546875,1.86414384841919,0.268245965242386,,3.48024153709412,3.0,3.38205671310425,0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,58.0,0.0,0.0,9.33009624481201,0.0,0.0,0.0,0.16666667163372,4.0,0.0,1.13008189201355,0.0,0.70710676908493,4.91400766372681,0.0,1.31037068367004,23.5311241149902,3.19255828857422,3.5361020565033,18.8864231109619,1.8198299407959,23.3808555603027,11.13782787323,99.7900009155273,0.94701474905014,27.8798160552979,0.5,6.52327442169189,0.480935782194138,0.0,0.0,22.164493560791,161.0,5.36223173141479,0.123080663383007,0.739745199680328,4.04669427871704,0.0519884414970875,0.0,1.0,0.447005808353424,0.80246776342392,2.08585000038147,0.500825941562653,14.0,1.0,0.786946952342987,1.21754932403564,0.0,1.0,2.0,-0.35731640458107,7.3125,1.0,0.0,0.722775995731354,494.070007324219,0.0,0.0755857601761818,5.48096895217896,0.784280478954315,718.696838378906,0.0706435441970825,0.0,0.117517948150635,746.991577148438,0.380336970090866,0.0,17.0,879.05810546875,-0.0335905402898788,0.0,0.0,869.51220703125,337.0,0.0,0.981125235557556,3.0,0.0,706.517272949219,2.22305798530579,0.288675129413605,1.0,2.19790649414062,0.0,2.36686515808105,0
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,74.0,8.0,2.0,9.43822479248047,0.0,0.0,0.0526229776442051,0.0,0.0,0.0,0.0,0.0808659642934799,0.0,5.26788663864136,0.0,2.70160007476807,59.3925476074219,3.99339318275452,0.0,22.317138671875,2.5588014125824,33.3019065856934,10.6733617782593,17.0699996948242,1.52933609485626,32.9660911560059,0.444444447755814,7.2708568572998,1.09436845779419,0.0,1.0,22.3686027526855,217.0,6.27715873718262,0.539863049983978,0.828795671463013,5.1974835395813,0.248016104102135,0.0,0.0,0.545024514198303,0.838208794593811,3.85649681091309,0.220968261361122,11.484375,,0.957011818885803,3.06295156478882,8.0,0.800000011920929,2.0,-0.0819059908390045,5.36507940292358,,0.0,1.70388090610504,366.029998779297,0.0,-0.0102900052443147,2.98224854469299,0.764611124992371,963.81689453125,0.0340206921100616,8.60926532745361,-0.0587615855038166,1082.68444824219,0.989195704460144,0.0,20.0,1391.97839355469,0.0786978155374527,12.6136083602905,0.185395404696465,1265.71984863281,378.0,,0.814458549022675,1.0,0.190371423959732,917.398864746094,1.94976723194122,0.19245009124279,,2.63499188423157,3.0,3.47251176834106,0
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,66.0,1.0,0.0,7.6069188117981,3.0,3.0,0.600748062133789,0.0,3.0,0.0,1.14471423625946,1.23013472557068,0.0,4.51640272140503,3.13824582099915,0.5,11.7744693756104,4.91669368743896,2.44948983192444,12.3320922851562,4.48276376724243,21.6641845703125,8.27602100372314,17.0699996948242,2.90146565437317,20.3283672332764,0.5,4.98299884796143,1.75514721870422,0.0,0.0,3.99627590179443,73.0,5.51150321960449,0.926817417144775,4.49470043182373,5.23045110702515,0.275253593921661,1.0,0.0,1.61079835891724,5.87306785583496,3.60421967506409,0.118140250444412,7.63888883590698,0.0,6.15604639053345,2.29124045372009,0.0,1.0,0.0,-0.0253007356077433,1.83673465251923,1.0,0.232725918292999,1.21065533161163,674.010009765625,3.0,-0.0258152820169926,0.665972948074341,0.600308060646057,759.186584472656,1.24199485778809,1.65096366405487,-0.00740462262183428,940.187744140625,0.436886727809906,0.0,19.0,1532.88305664062,-0.000549483462236822,3.96540641784668,0.687165200710297,1069.21020507812,123.0,0.0,1.80311250686646,1.0,1.57670629024506,112.637977600098,5.36296319961548,1.51906180381775,0.0,7.61985778808594,0.0,8.86732292175293,0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,30.0,6.0,0.0,3.96410155296326,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,2.19935870170593,0.0,0.0,7.35998821258545,1.41068363189697,0.0,7.16618537902832,0.799572467803955,8.33237075805664,5.11288404464722,26.0200004577637,0.453038930892944,5.33237028121948,0.25,3.3938467502594,0.256600111722946,0.0,,1.16618525981903,45.0,2.74318218231201,0.0370370373129845,0.111111111938953,1.89384686946869,0.0,0.0,,0.096225045621395,0.096225045621395,1.30671286582947,0.0153829231858253,5.14285707473755,,0.0740740746259689,0.901047587394714,5.0,0.333333343267441,0.0,-0.00502963690087199,2.34375,,0.0,0.20412415266037,154.009994506836,0.0,-0.00247410940937698,1.5,0.48710572719574,300.981719970703,0.0,6.08364343643188,-0.000180991701199673,311.011962890625,0.0,1.0,5.0,344.347229003906,-6.7234004745842e-06,3.04182171821594,0.102062076330185,205.845489501953,42.0,,0.288675129413605,0.0,0.102062076330185,34.5240516662598,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index 2a02bb7..6dedb48 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,440 @@
-SMILES,LipinskiFailures,nAtomLC,nAtom,ALogp2,XLogP,nAtomLAC,nAtomP,nAromBond,naAromAtom,ALogP,nRotB,MLogP,nHBDon,nB,AMR
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,0.0,36.0,3.26452612876892,1.83399999141693,0.0,6.0,6.0,6.0,1.80680000782013,3.0,2.11999988555908,2.0,22.0,86.92919921875
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,0.0,36.0,1.89447700977325,-0.225999996066093,0.0,2.0,0.0,0.0,1.37639999389648,0.0,2.55999994277954,0.0,15.0,61.7238006591797
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,6.0,29.0,16.7772159576416,3.36500000953674,2.0,6.0,12.0,12.0,4.09600019454956,3.0,2.33999991416931,1.0,21.0,94.7104034423828
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.0,12.0,53.0,2.81803369522095,0.966000020503998,2.0,19.0,12.0,12.0,1.67869997024536,10.0,2.45000004768372,3.0,32.0,124.218597412109
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,7.0,27.0,7.41854190826416,2.76999998092651,2.0,5.0,0.0,0.0,2.72370004653931,3.0,1.67999994754791,0.0,19.0,77.7978973388672
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.0,3.0,27.0,0.717917263507843,1.65799999237061,2.0,7.0,0.0,0.0,0.847299993038177,2.0,1.57000005245209,3.0,13.0,48.8867988586426
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.0,5.0,19.0,1.20626294612885,1.59200000762939,2.0,7.0,6.0,6.0,1.09829998016357,3.0,1.78999996185303,1.0,13.0,53.1162986755371
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.0,4.0,40.0,0.27447122335434,1.64499998092651,0.0,11.0,6.0,6.0,0.523899972438812,5.0,2.11999988555908,1.0,26.0,82.3193969726562
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,4.0,40.0,6.79332113265991,6.03599977493286,2.0,13.0,12.0,12.0,2.60640001296997,7.0,1.89999997615814,0.0,29.0,36.2949981689453
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,3.0,23.0,2.61307215690613,2.64599990844727,3.0,9.0,6.0,6.0,1.61650002002716,2.0,2.45000004768372,0.0,11.0,52.4303016662598
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,2.0,11.0,66.0,0.59382438659668,7.65399980545044,7.0,12.0,6.0,6.0,-0.770600020885468,16.0,3.66000008583069,0.0,28.0,106.09700012207
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.0,4.0,38.0,12.3868799209595,3.32200002670288,2.0,6.0,6.0,6.0,3.51950001716614,5.0,2.23000001907349,0.0,24.0,88.2409973144531
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,7.0,10.0,0.809640049934387,0.801999986171722,2.0,0.0,0.0,0.0,0.899800002574921,1.0,1.12999999523163,2.0,6.0,29.2457008361816
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.0,7.0,46.0,0.00853776000440121,1.52100002765656,2.0,17.0,6.0,6.0,0.092399999499321,7.0,1.67999994754791,4.0,27.0,96.6485977172852
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.0,5.0,46.0,0.00270400010049343,0.961000025272369,4.0,8.0,12.0,12.0,-0.0520000010728836,6.0,3.0,0.0,26.0,97.663200378418
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,9.0,32.0,2.12926459312439,4.32600021362305,2.0,14.0,6.0,6.0,1.4592000246048,7.0,1.67999994754791,0.0,18.0,41.8664016723633
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.0,7.0,41.0,14.3421268463135,4.20900011062622,3.0,6.0,6.0,6.0,3.78710007667542,6.0,2.23000001907349,0.0,28.0,88.0281982421875
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.0,2.0,33.0,0.139128997921944,1.21099996566772,0.0,9.0,6.0,6.0,-0.372999995946884,1.0,2.45000004768372,1.0,21.0,68.841796875
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,0.0,3.0,34.0,0.367599695920944,0.982999980449677,3.0,14.0,6.0,6.0,-0.606299996376038,3.0,2.23000001907349,2.0,20.0,69.1834030151367
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,0.0,22.0,0.161684408783913,-0.5,0.0,11.0,0.0,0.0,-0.402099996805191,0.0,2.00999999046326,1.0,15.0,32.0351982116699
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,6.0,13.0,0.060565210878849,-0.741999983787537,0.0,4.0,0.0,0.0,0.24609999358654,2.0,1.24000000953674,0.0,5.0,15.5367002487183
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0,7.0,35.0,7.12569618225098,1.82099997997284,2.0,6.0,12.0,12.0,2.66939997673035,5.0,2.67000007629395,1.0,22.0,90.053596496582
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,0.0,23.0,3.43175625801086,2.57100009918213,0.0,13.0,12.0,12.0,1.85249996185303,1.0,2.67000007629395,2.0,14.0,61.0769004821777
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,0.0,21.0,0.916997730731964,1.22099995613098,0.0,0.0,0.0,0.0,0.957599997520447,0.0,1.78999996185303,1.0,9.0,30.2247009277344
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,0.0,6.0,32.0,3.76592826843262,2.59899997711182,0.0,9.0,0.0,0.0,1.94060003757477,3.0,1.78999996185303,2.0,15.0,49.0110015869141
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,5.0,30.0,5.43216228485107,2.20900011062622,0.0,10.0,6.0,6.0,2.3306999206543,3.0,2.23000001907349,1.0,15.0,66.9095993041992
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,0.0,10.0,55.0,12.7691879272461,4.36899995803833,0.0,19.0,12.0,12.0,3.57340002059937,6.0,3.32999992370605,1.0,28.0,114.379302978516
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,0.0,17.0,2.4121196269989,0.180000007152557,0.0,9.0,6.0,6.0,-1.55309998989105,0.0,1.78999996185303,3.0,9.0,39.6609001159668
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.0,8.0,40.0,3.18479704856873,1.98199999332428,4.0,7.0,6.0,6.0,1.78460001945496,5.0,2.33999991416931,2.0,21.0,82.2531967163086
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.0,3.0,29.0,5.16607427597046,2.31100010871887,0.0,9.0,6.0,6.0,2.27290010452271,3.0,2.00999999046326,0.0,20.0,69.720703125
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.0,8.0,25.0,0.547599971294403,-0.231000006198883,0.0,14.0,6.0,6.0,-0.740000009536743,3.0,1.57000005245209,2.0,15.0,57.7993011474609
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,0.0,3.0,39.0,2.56096005439758,1.88699996471405,2.0,11.0,12.0,12.0,1.60029995441437,3.0,2.33999991416931,3.0,28.0,106.464797973633
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,3.0,14.0,1.80983209609985,-0.958999991416931,0.0,9.0,6.0,6.0,-1.34529995918274,1.0,1.57000005245209,2.0,9.0,31.4822998046875
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.0,14.0,28.0,0.02076480910182,0.096000000834465,4.0,10.0,0.0,0.0,0.144099995493889,5.0,1.46000003814697,1.0,13.0,51.5987014770508
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,6.0,12.0,0.835578799247742,0.39300000667572,3.0,5.0,0.0,0.0,0.914099991321564,1.0,1.67999994754791,1.0,5.0,21.6485004425049
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.0,0.0,46.0,4.18939018249512,3.21099996566772,0.0,13.0,18.0,18.0,2.04679989814758,5.0,3.22000002861023,1.0,31.0,116.319297790527
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.0,10.0,46.0,2.91180086135864,5.99100017547607,3.0,19.0,12.0,12.0,1.70640003681183,10.0,2.23000001907349,0.0,32.0,48.3504981994629
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,1.0,19.0,38.0,3.85768890380859,2.00699996948242,4.0,4.0,0.0,0.0,1.96410000324249,11.0,1.57000005245209,0.0,18.0,77.2726974487305
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,1.0,7.0,53.0,6.37057590484619,5.29500007629395,0.0,22.0,12.0,12.0,2.5239999294281,9.0,2.33999991416931,0.0,39.0,67.4766006469727
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.0,8.0,44.0,0.854700267314911,-0.159999996423721,0.0,23.0,12.0,12.0,-0.924499988555908,7.0,1.78999996185303,1.0,28.0,96.6369018554688
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0,8.0,28.0,0.839972257614136,1.86800003051758,3.0,9.0,6.0,6.0,0.916499972343445,4.0,2.33999991416931,0.0,14.0,63.097900390625
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.0,5.0,22.0,1.38297605514526,1.19599997997284,2.0,7.0,6.0,6.0,1.17599999904633,3.0,2.00999999046326,1.0,13.0,52.6820983886719
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.0,3.0,25.0,0.175728633999825,0.017000000923872,2.0,2.0,0.0,0.0,-0.419200003147125,3.0,1.46000003814697,2.0,12.0,23.6714992523193
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,0.0,24.0,2.2284517288208,1.89400005340576,0.0,13.0,12.0,12.0,1.49279999732971,2.0,2.67000007629395,1.0,14.0,63.867000579834
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.0,5.0,37.0,1.33333206176758,1.23099994659424,3.0,7.0,12.0,12.0,1.15470004081726,5.0,2.33999991416931,1.0,23.0,79.899299621582
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.0,10.0,46.0,2.91180086135864,5.99100017547607,3.0,19.0,12.0,12.0,1.70640003681183,10.0,2.23000001907349,0.0,32.0,48.3504981994629
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.0,10.0,41.0,0.00801024958491325,2.32999992370605,2.0,9.0,6.0,6.0,-0.0895000025629997,7.0,2.55999994277954,1.0,20.0,84.3610992431641
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.0,4.0,55.0,8.51880931854248,4.89300012588501,3.0,6.0,6.0,6.0,2.9186999797821,5.0,3.44000005722046,0.0,23.0,98.17919921875
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,6.0,33.0,1.40043556690216,0.544000029563904,3.0,4.0,0.0,0.0,1.18340003490448,3.0,1.67999994754791,4.0,16.0,60.3378982543945
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,14.0,33.0,9.18393039703369,4.16699981689453,2.0,4.0,0.0,0.0,3.03049993515015,9.0,1.67999994754791,0.0,13.0,72.6323013305664
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,0.0,10.0,54.0,10.1359453201294,4.5460000038147,2.0,18.0,12.0,12.0,3.18370008468628,7.0,3.44000005722046,1.0,27.0,111.549301147461
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,5.0,38.0,8.72316265106201,2.20799994468689,0.0,20.0,12.0,12.0,2.95350003242493,5.0,2.55999994277954,2.0,23.0,89.5288009643555
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,1.0,17.0,58.0,18.5795478820801,4.0939998626709,12.0,3.0,0.0,0.0,-4.31040000915527,14.0,2.77999997138977,3.0,24.0,75.2729034423828
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.0,7.0,39.0,1.90633249282837,2.46000003814697,2.0,12.0,6.0,6.0,1.38069999217987,7.0,1.78999996185303,1.0,19.0,79.1855010986328
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.0,8.0,42.0,4.52200222015381,2.63499999046326,2.0,12.0,12.0,12.0,2.12649989128113,7.0,2.89000010490417,10.0,24.0,95.3197021484375
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.0,7.0,35.0,1.61239206790924,2.20700001716614,2.0,12.0,6.0,6.0,1.26979994773865,7.0,1.67999994754791,0.0,18.0,72.6631011962891
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0,13.0,33.0,0.00073441001586616,1.29100000858307,3.0,4.0,0.0,0.0,-0.0271000005304813,7.0,2.00999999046326,1.0,12.0,49.7907981872559
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.0,4.0,31.0,0.499707609415054,0.526000022888184,2.0,11.0,6.0,6.0,-0.706900000572205,7.0,1.78999996185303,3.0,17.0,16.86669921875
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.0,17.0,3.64580845832825,1.20200002193451,0.0,7.0,6.0,6.0,1.90939998626709,0.0,1.89999997615814,0.0,11.0,52.7841987609863
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.0,0.0,25.0,4.69155597686768,0.83899998664856,0.0,4.0,0.0,0.0,2.16599988937378,0.0,1.35000002384186,0.0,21.0,76.9888000488281
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.0,7.0,46.0,0.242359295487404,-0.727999985218048,0.0,22.0,12.0,12.0,-0.492300003767014,7.0,2.11999988555908,2.0,30.0,102.546501159668
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.0,9.0,52.0,0.6146559715271,2.65799999237061,2.0,5.0,0.0,0.0,0.783999979496002,9.0,1.89999997615814,2.0,25.0,91.6577987670898
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,12.0,26.0,2.21414399147034,2.26799988746643,3.0,6.0,0.0,0.0,1.48800003528595,4.0,1.67999994754791,1.0,11.0,50.0533981323242
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.0,3.0,34.0,1.70276403427124,0.728999972343445,0.0,9.0,0.0,0.0,1.30490005016327,2.0,1.78999996185303,2.0,18.0,53.0139007568359
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,4.0,4.0,0.70677649974823,0.0520000010728836,0.0,4.0,0.0,0.0,-0.840699970722198,0.0,1.01999998092651,0.0,3.0,2.88579988479614
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.0,5.0,42.0,0.650926232337952,6.89300012588501,4.0,13.0,6.0,6.0,0.806800007820129,6.0,2.23000001907349,3.0,21.0,46.3053016662598
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,8.0,29.0,5.2399787902832,1.46399998664856,0.0,4.0,0.0,0.0,2.28909993171692,6.0,1.01999998092651,1.0,16.0,70.3099975585938
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0,2.0,22.0,0.624890267848969,0.804000020027161,0.0,9.0,6.0,6.0,-0.790499985218048,2.0,2.00999999046326,1.0,11.0,47.7925987243652
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,6.0,14.0,1.98274564743042,-1.87999999523163,3.0,0.0,0.0,0.0,-1.40810000896454,2.0,1.46000003814697,3.0,5.0,20.5160999298096
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,0.0,22.0,7.75232648849487,3.44000005722046,0.0,12.0,12.0,12.0,2.78430008888245,1.0,2.67000007629395,0.0,14.0,64.1875991821289
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,1.0,5.0,47.0,3.13183808326721,-0.46000000834465,2.0,5.0,0.0,0.0,-1.769700050354,8.0,1.67999994754791,0.0,27.0,78.5476989746094
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,1.0,10.0,56.0,0.690062463283539,7.95599985122681,4.0,13.0,18.0,18.0,0.830699980258942,10.0,3.54999995231628,0.0,35.0,42.6431999206543
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,0.0,5.0,44.0,1.60731685161591,3.66799998283386,0.0,10.0,12.0,12.0,1.26779997348785,5.0,3.10999989509583,0.0,25.0,95.4693984985352
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,1.0,7.0,51.0,26.6266326904297,6.42500019073486,3.0,12.0,12.0,12.0,5.16009998321533,7.0,3.32999992370605,2.0,31.0,116.032600402832
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.0,3.0,20.0,2.23981165885925,1.35000002384186,0.0,13.0,11.0,10.0,1.49660003185272,1.0,2.00999999046326,1.0,16.0,62.3646011352539
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0,7.0,24.0,9.41078281402588,4.02799987792969,0.0,11.0,6.0,6.0,3.06769990921021,4.0,1.46000003814697,0.0,16.0,74.8251037597656
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.0,12.0,32.0,12.6921186447144,3.20499992370605,0.0,11.0,6.0,6.0,3.56259989738464,5.0,1.57000005245209,0.0,19.0,83.4717025756836
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,22.0,5.83512353897095,3.91799998283386,0.0,12.0,12.0,12.0,2.41560006141663,1.0,2.77999997138977,0.0,13.0,59.4714012145996
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.0,3.0,25.0,8.77818393707275,2.80200004577637,0.0,15.0,12.0,12.0,2.96280002593994,2.0,2.00999999046326,0.0,20.0,88.0734024047852
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,12.0,0.782163381576538,0.347000002861023,0.0,5.0,0.0,0.0,-0.884400010108948,0.0,1.24000000953674,4.0,6.0,18.7336006164551
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,0.0,10.0,47.0,5.58187866210938,2.67199993133545,3.0,9.0,12.0,12.0,2.36260008811951,7.0,3.22000002861023,1.0,25.0,101.783798217773
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.0,5.0,44.0,6.57358312606812,2.43300008773804,3.0,12.0,6.0,6.0,2.56389999389648,3.0,2.67000007629395,0.0,22.0,93.1490020751953
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0,18.0,37.0,1.01143252849579,1.07700002193451,4.0,10.0,0.0,0.0,1.00569999217987,8.0,1.67999994754791,0.0,17.0,69.9196014404297
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,2.0,19.0,0.301181435585022,2.68199992179871,0.0,12.0,6.0,6.0,0.548799991607666,2.0,1.57000005245209,0.0,13.0,11.273699760437
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.0,2.0,27.0,5.51592206954956,2.18799996376038,2.0,12.0,6.0,6.0,2.34859991073608,2.0,2.11999988555908,0.0,19.0,71.6328964233398
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,4.0,24.0,1.07039713859558,0.945999979972839,0.0,12.0,6.0,6.0,1.03460001945496,4.0,2.11999988555908,0.0,14.0,52.4924011230469
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.0,4.0,49.0,0.953161716461182,3.19700002670288,3.0,7.0,0.0,0.0,0.976300001144409,5.0,3.0,0.0,26.0,87.4697036743164
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,7.0,42.0,0.0384944416582584,3.64599990844727,4.0,12.0,6.0,6.0,-0.196199998259544,10.0,2.77999997138977,0.0,20.0,73.9672012329102
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,3.0,21.0,3.17089247703552,3.44199991226196,3.0,6.0,6.0,6.0,1.78069996833801,1.0,2.45000004768372,0.0,9.0,44.0035018920898
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.0,12.0,40.0,10.2784357070923,3.19300007820129,2.0,11.0,6.0,6.0,3.20600008964539,8.0,2.00999999046326,0.0,24.0,99.8277969360352
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,0.0,13.0,7.20278263092041,3.61999988555908,0.0,7.0,6.0,6.0,2.68379998207092,0.0,1.46000003814697,1.0,12.0,56.1422996520996
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,2.0,12.0,48.0,1.20450627803802,7.46600008010864,8.0,15.0,12.0,12.0,1.0974999666214,11.0,2.89000010490417,0.0,26.0,95.372200012207
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.0,10.0,41.0,1.72055685520172,2.8840000629425,3.0,11.0,11.0,10.0,1.31169998645782,6.0,3.0,0.0,21.0,86.7435989379883
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.0,4.0,49.0,1.46434199810028,1.99100005626678,3.0,19.0,12.0,12.0,1.21010005474091,6.0,3.10999989509583,0.0,29.0,114.407402038574
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,0.0,10.0,41.0,1.91185927391052,2.08100008964539,3.0,9.0,6.0,6.0,1.38269996643066,7.0,2.67000007629395,0.0,19.0,82.6396026611328
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,13.0,20.0,8.26735019683838,2.26600003242493,2.0,5.0,0.0,0.0,2.87529993057251,5.0,0.910000026226044,0.0,12.0,58.2458992004395
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.0,6.0,47.0,11.2004013061523,4.00799989700317,2.0,13.0,12.0,12.0,3.34669995307922,7.0,3.10999989509583,0.0,31.0,118.564903259277
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.0,6.0,34.0,1.24970042705536,2.11100006103516,3.0,15.0,6.0,6.0,1.11790001392365,3.0,2.00999999046326,1.0,22.0,82.7414016723633
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,9.0,40.0,4.06869220733643,3.07500004768372,2.0,11.0,6.0,6.0,2.0171000957489,7.0,2.00999999046326,0.0,19.0,81.5680999755859
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,8.0,29.0,4.59888029098511,3.66199994087219,2.0,6.0,6.0,6.0,2.14450001716614,5.0,2.11999988555908,0.0,14.0,72.3348007202148
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.0,3.0,29.0,0.153507232666016,3.7739999294281,0.0,12.0,6.0,6.0,0.391799986362457,2.0,2.33999991416931,1.0,17.0,42.0199012756348
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,2.0,50.0,0.360480159521103,1.85500001907349,2.0,10.0,6.0,6.0,-0.600399971008301,4.0,2.77999997138977,1.0,29.0,96.1724014282227
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,0.0,34.0,0.987638413906097,2.5699999332428,0.0,4.0,0.0,0.0,-0.993799984455109,0.0,2.55999994277954,0.0,16.0,54.1688003540039
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0,8.0,38.0,6.43586158752441,2.63299989700317,3.0,6.0,12.0,12.0,2.53690004348755,5.0,2.77999997138977,1.0,23.0,100.894401550293
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,14.0,27.0,0.221746817231178,0.0430000014603138,4.0,10.0,0.0,0.0,0.470899999141693,6.0,1.46000003814697,0.0,13.0,49.6941986083984
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,1.0,20.0,51.0,11.6110563278198,4.69399976730347,12.0,4.0,0.0,0.0,-3.40750002861023,15.0,2.55999994277954,3.0,19.0,61.4561996459961
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.0,4.0,46.0,14.1676959991455,2.9449999332428,3.0,4.0,0.0,0.0,3.76399993896484,5.0,3.22000002861023,0.0,23.0,86.4591979980469
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.0,10.0,47.0,0.135497614741325,3.58299994468689,4.0,14.0,12.0,12.0,0.368099987506866,10.0,2.67000007629395,0.0,28.0,95.7761993408203
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0,7.0,42.0,0.654480993747711,0.513000011444092,2.0,23.0,12.0,12.0,0.809000015258789,8.0,1.78999996185303,2.0,28.0,98.4304962158203
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,1.0,7.0,45.0,0.0668739601969719,0.580999970436096,0.0,19.0,6.0,6.0,-0.258599996566772,6.0,1.67999994754791,4.0,27.0,91.4300994873047
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,4.0,28.0,0.125245213508606,1.15299999713898,2.0,11.0,11.0,10.0,0.353899985551834,3.0,2.55999994277954,2.0,15.0,65.427001953125
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.0,3.0,42.0,8.43089294433594,2.32299995422363,0.0,6.0,12.0,12.0,2.90359997749329,3.0,3.0,0.0,26.0,95.2941970825195
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0,3.0,35.0,1.08201599121094,2.47099995613098,2.0,17.0,12.0,12.0,1.04019999504089,6.0,2.11999988555908,0.0,25.0,50.7649993896484
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.0,5.0,18.0,2.58212757110596,1.47000002861023,2.0,7.0,6.0,6.0,1.60689997673035,3.0,1.46000003814697,1.0,14.0,53.8456993103027
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,4.0,20.0,3.09513640403748,-0.178000003099442,2.0,7.0,0.0,0.0,-1.75929999351501,2.0,1.46000003814697,4.0,12.0,36.4584999084473
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0,2.0,17.0,0.0523036904633045,0.497000008821487,0.0,10.0,6.0,6.0,-0.228699997067451,1.0,1.89999997615814,2.0,10.0,40.5047988891602
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0,5.0,40.0,1.01949405670166,4.80200004577637,3.0,13.0,6.0,6.0,1.00969994068146,8.0,1.89999997615814,0.0,25.0,45.0452995300293
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.0,5.0,20.0,0.0960380136966705,0.727999985218048,2.0,8.0,6.0,6.0,0.309899985790253,3.0,1.35000002384186,2.0,15.0,52.4916000366211
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,14.0,0.33108514547348,0.901000022888184,0.0,7.0,6.0,6.0,0.575399994850159,0.0,1.89999997615814,1.0,8.0,39.2218017578125
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,6.0,6.0,11.2600517272949,4.80999994277954,2.0,2.0,0.0,0.0,3.35560011863708,0.0,1.24000000953674,0.0,5.0,59.7634010314941
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,5.0,29.0,1.72344386577606,1.34399998188019,2.0,6.0,6.0,6.0,1.3128000497818,4.0,2.45000004768372,0.0,16.0,58.9953002929688
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,1.0,3.0,55.0,11.5294198989868,0.987999975681305,0.0,15.0,6.0,6.0,-3.39549994468689,1.0,2.77999997138977,6.0,35.0,87.268798828125
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,6.0,13.0,0.0602702498435974,-0.837999999523163,2.0,4.0,0.0,0.0,0.24549999833107,2.0,1.24000000953674,1.0,5.0,15.0614004135132
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,12.0,31.0,0.141902893781662,2.28800010681152,3.0,3.0,0.0,0.0,0.376700013875961,7.0,2.11999988555908,0.0,11.0,52.271598815918
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,0.0,7.0,39.0,1.2600063085556,5.04899978637695,3.0,13.0,6.0,6.0,1.12249994277954,6.0,1.78999996185303,0.0,23.0,45.494800567627
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,5.0,28.0,23.1062870025635,4.05600023269653,2.0,6.0,12.0,12.0,4.80690002441406,3.0,2.45000004768372,0.0,20.0,93.4157028198242
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0,3.0,28.0,0.574715614318848,0.444000005722046,3.0,13.0,6.0,6.0,-0.758099973201752,1.0,1.89999997615814,1.0,17.0,62.8418006896973
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,0.0,4.0,52.0,13.5335693359375,4.44899988174438,3.0,13.0,12.0,12.0,3.67880010604858,7.0,3.66000008583069,0.0,28.0,113.098602294922
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.0,5.0,25.0,0.992016017436981,1.87199997901917,0.0,8.0,6.0,6.0,0.995999991893768,2.0,1.89999997615814,3.0,15.0,54.2915000915527
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.0,7.0,39.0,0.0867302492260933,1.09300005435944,0.0,16.0,6.0,6.0,0.29449999332428,4.0,1.57000005245209,4.0,24.0,85.3779983520508
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.0,6.0,25.0,0.107912249863148,1.37000000476837,3.0,10.0,6.0,6.0,0.328500002622604,4.0,2.23000001907349,1.0,13.0,51.1553993225098
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,5.0,5.0,10.8754844665527,2.72699999809265,0.0,0.0,0.0,0.0,3.29780006408691,0.0,1.12999999523163,0.0,4.0,22.2140007019043
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.0,6.0,27.0,3.95691657066345,2.04200005531311,0.0,10.0,6.0,6.0,1.98919999599457,3.0,1.89999997615814,1.0,16.0,57.8689002990723
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,13.0,32.0,0.846768021583557,2.62700009346008,3.0,3.0,0.0,0.0,0.920199990272522,8.0,1.78999996185303,0.0,12.0,60.9308013916016
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.0,2.0,28.0,1.51905620098114,0.736999988555908,0.0,8.0,6.0,6.0,1.23249995708466,1.0,2.11999988555908,1.0,20.0,62.2831001281738
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0,10.0,20.0,0.00743043981492519,0.314999997615814,0.0,6.0,0.0,0.0,-0.0861999988555908,3.0,1.24000000953674,0.0,9.0,41.1959991455078
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.0,11.0,20.0,0.972590446472168,-3.09400010108948,3.0,3.0,0.0,0.0,-0.986199975013733,5.0,1.35000002384186,1.0,10.0,39.0512008666992
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,5.0,26.0,3.01439046859741,2.29200005531311,0.0,14.0,11.0,10.0,1.73619997501373,2.0,2.45000004768372,1.0,16.0,63.7247009277344
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,12.0,3.14033842086792,1.60399997234344,0.0,6.0,6.0,6.0,1.77209997177124,0.0,2.00999999046326,0.0,7.0,35.6720008850098
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,1.0,7.0,67.0,0.762129008769989,8.26299953460693,5.0,3.0,0.0,0.0,0.873000025749207,4.0,3.76999998092651,2.0,30.0,102.640800476074
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.0,7.0,49.0,1.84660923480988,1.91199994087219,0.0,11.0,12.0,12.0,1.35889995098114,8.0,2.67000007629395,1.0,29.0,109.198997497559
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.0,12.0,20.0,1.5331392288208,0.52700001001358,2.0,4.0,0.0,0.0,1.23819994926453,4.0,1.01999998092651,1.0,11.0,47.5918006896973
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.0,7.0,41.0,0.365541160106659,3.83299994468689,4.0,11.0,6.0,6.0,0.604600012302399,6.0,2.23000001907349,3.0,22.0,78.2163009643555
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0,7.0,36.0,2.4351601600647,4.8289999961853,3.0,13.0,6.0,6.0,1.56050002574921,8.0,1.57000005245209,0.0,23.0,43.6666984558105
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,0.0,23.0,2.38980674743652,1.5,0.0,7.0,6.0,6.0,1.54589998722076,0.0,2.33999991416931,0.0,10.0,47.3516006469727
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,5.0,5.0,9.06612110137939,2.58999991416931,0.0,0.0,0.0,0.0,3.01099991798401,0.0,1.12999999523163,0.0,4.0,17.5790004730225
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.0,2.0,34.0,0.790854513645172,0.651000022888184,0.0,6.0,18.0,18.0,0.889299988746643,3.0,2.77999997138977,1.0,24.0,97.0450973510742
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,0.0,30.0,2.97562503814697,1.12199997901917,0.0,6.0,6.0,6.0,1.72500002384186,2.0,2.33999991416931,0.0,17.0,66.5615997314453
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,2.0,48.0,1.5946638584137,1.65400004386902,0.0,10.0,6.0,6.0,-1.26279997825623,3.0,2.77999997138977,1.0,30.0,92.1615982055664
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.0,0.0,37.0,6.84973573684692,2.10599994659424,0.0,10.0,12.0,12.0,2.61719989776611,2.0,3.10999989509583,0.0,21.0,89.7050018310547
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,0.0,6.0,27.0,0.636325299739838,2.06599998474121,3.0,12.0,6.0,6.0,-0.797699987888336,4.0,2.00999999046326,3.0,15.0,54.3664016723633
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.0,7.0,26.0,0.918530583381653,3.48000001907349,0.0,14.0,6.0,6.0,0.958400011062622,5.0,1.46000003814697,0.0,16.0,33.2788009643555
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,0.0,7.0,38.0,5.23906326293945,2.96799993515015,3.0,14.0,12.0,12.0,2.28889989852905,7.0,2.23000001907349,0.0,26.0,90.2190017700195
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.0,4.0,24.0,6.29708814620972,2.83200001716614,0.0,12.0,6.0,6.0,2.50939989089966,4.0,1.67999994754791,0.0,18.0,71.3572006225586
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0,4.0,22.0,0.365178495645523,-0.794000029563904,2.0,7.0,6.0,6.0,-0.604300022125244,2.0,2.00999999046326,3.0,11.0,46.2379989624023
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.0,2.0,31.0,2.66799545288086,2.52900004386902,0.0,13.0,12.0,12.0,1.63339996337891,4.0,2.89000010490417,0.0,19.0,74.8595962524414
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,2.0,19.0,0.023870250210166,1.76499998569489,0.0,10.0,6.0,6.0,-0.154499992728233,1.0,1.78999996185303,1.0,11.0,12.6099996566772
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.0,10.0,36.0,8.20249557495117,3.35899996757507,2.0,10.0,6.0,6.0,2.86400008201599,7.0,1.78999996185303,0.0,22.0,92.7779998779297
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.0,4.0,19.0,0.430204808712006,0.58899998664856,0.0,10.0,6.0,6.0,0.655900001525879,2.0,2.00999999046326,1.0,11.0,43.3296012878418
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.0,10.0,46.0,1.91462564468384,4.35500001907349,2.0,14.0,6.0,6.0,1.38370001316071,9.0,2.33999991416931,1.0,22.0,95.8855972290039
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,6.0,35.0,0.43877375125885,0.416999995708466,0.0,11.0,6.0,6.0,0.662400007247925,4.0,2.00999999046326,0.0,17.0,65.9386978149414
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,2.0,23.0,76.0,36.4622764587402,7.50799989700317,18.0,3.0,0.0,0.0,-6.03840017318726,20.0,3.44000005722046,3.0,30.0,92.7425003051758
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,2.0,18.0,0.0070728100836277,0.834999978542328,0.0,8.0,5.0,5.0,0.0841000005602837,1.0,1.46000003814697,1.0,10.0,55.7243003845215
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0,4.0,31.0,0.0901800915598869,1.00399994850159,4.0,3.0,0.0,0.0,-0.300300002098083,2.0,1.89999997615814,2.0,14.0,56.019401550293
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,1.0,6.0,49.0,27.2818183898926,6.21500015258789,2.0,13.0,12.0,12.0,5.22319984436035,8.0,3.0,0.0,32.0,138.95979309082
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.0,4.0,27.0,0.0295152403414249,2.48499989509583,0.0,7.0,6.0,6.0,-0.171800002455711,4.0,1.57000005245209,2.0,18.0,34.1375007629395
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,1.0,0.0,22.0,28.6899490356445,5.97900009155273,0.0,0.0,0.0,0.0,5.35629987716675,0.0,1.35000002384186,0.0,25.0,88.0130996704102
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.0,9.0,40.0,5.56346559524536,2.69199991226196,2.0,8.0,6.0,6.0,2.35870003700256,7.0,1.89999997615814,2.0,21.0,86.383903503418
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,2.0,14.0,6.53518104553223,2.40599989891052,0.0,10.0,6.0,6.0,2.55640006065369,0.0,1.67999994754791,0.0,14.0,59.7775993347168
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,14.0,32.0,4.73889350891113,2.37199997901917,4.0,6.0,0.0,0.0,2.17689990997314,5.0,1.89999997615814,1.0,13.0,59.0262985229492
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0,3.0,37.0,9.83073329925537,4.83199977874756,0.0,6.0,17.0,12.0,3.13540005683899,4.0,2.55999994277954,0.0,24.0,14.6127996444702
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,0.0,24.0,17.9996547698975,4.35500001907349,0.0,2.0,0.0,0.0,4.24259996414185,0.0,1.67999994754791,0.0,20.0,78.1775970458984
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,5.0,20.0,15.5511922836304,2.41400003433228,0.0,11.0,6.0,6.0,3.94350004196167,2.0,1.67999994754791,0.0,17.0,69.4048004150391
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0,17.0,1.11978721618652,0.920000016689301,0.0,2.0,0.0,0.0,-1.05820000171661,0.0,2.00999999046326,0.0,7.0,23.17919921875
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.0,2.0,34.0,0.185244157910347,0.189999997615814,0.0,6.0,18.0,18.0,0.430400013923645,3.0,2.77999997138977,1.0,24.0,92.4567031860352
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.0,9.0,41.0,0.00808200985193253,3.51600003242493,3.0,7.0,6.0,6.0,0.0899000018835068,8.0,2.23000001907349,1.0,24.0,95.2766036987305
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.0,8.0,47.0,0.757422089576721,1.44400000572205,3.0,28.0,18.0,18.0,0.870299994945526,8.0,3.0,0.0,32.0,116.773002624512
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,0.0,8.0,42.0,4.81846380233765,2.9449999332428,5.0,10.0,6.0,6.0,2.19510006904602,4.0,2.45000004768372,3.0,22.0,91.869499206543
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.0,2.0,16.0,0.0961000025272369,-1.02900004386902,0.0,10.0,6.0,6.0,0.310000002384186,1.0,1.35000002384186,2.0,13.0,52.5013008117676
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,5.0,24.0,10.4619903564453,2.26799988746643,0.0,5.0,0.0,0.0,3.23449993133545,2.0,1.67999994754791,0.0,17.0,68.1818008422852
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,1.0,3.0,51.0,8.75094699859619,5.3899998664856,3.0,7.0,12.0,12.0,2.95819997787476,4.0,3.54999995231628,2.0,24.0,102.402496337891
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,0.0,3.0,53.0,0.471831619739532,8.08500003814697,0.0,35.0,23.0,22.0,-0.686900019645691,7.0,2.77999997138977,2.0,39.0,24.1284008026123
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.0,7.0,41.0,0.0158508103340864,2.53800010681152,6.0,6.0,6.0,6.0,0.125900000333786,6.0,2.33999991416931,3.0,21.0,82.8873977661133
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.0,4.0,25.0,6.60284423828125,3.08400011062622,3.0,7.0,6.0,6.0,2.56960010528564,1.0,2.33999991416931,1.0,12.0,55.1842002868652
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,5.0,30.0,2.35745310783386,1.79200005531311,2.0,12.0,6.0,6.0,1.53540003299713,6.0,2.33999991416931,0.0,16.0,61.0800018310547
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,0.0,5.0,19.0,2.15208911895752,2.16899991035461,2.0,7.0,6.0,6.0,1.46700000762939,3.0,1.67999994754791,1.0,14.0,57.8325004577637
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,7.0,20.0,0.136530250310898,0.637000024318695,2.0,0.0,0.0,0.0,-0.369500011205673,2.0,1.78999996185303,0.0,6.0,32.1301002502441
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0,6.0,22.0,0.681615352630615,1.54100000858307,3.0,7.0,6.0,6.0,0.825600028038025,3.0,2.00999999046326,1.0,13.0,53.0596008300781
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,5.0,31.0,1.71767234802246,2.06800007820129,0.0,11.0,6.0,6.0,1.31060004234314,2.0,2.33999991416931,1.0,17.0,63.7770004272461
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.0,6.0,35.0,3.38817644119263,2.65599989891052,2.0,6.0,12.0,12.0,1.84070003032684,4.0,3.0,0.0,19.0,81.9279022216797
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,4.0,23.0,0.271649450063705,1.56599998474121,3.0,6.0,6.0,6.0,0.521200001239777,2.0,2.33999991416931,1.0,10.0,48.119800567627
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,1.0,24.0,75.0,49.1232757568359,9.92399978637695,17.0,21.0,0.0,0.0,7.00880002975464,10.0,4.65000009536743,0.0,33.0,151.312805175781
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.0,17.0,0.153663992881775,-0.0860000029206276,0.0,12.0,6.0,6.0,-0.391999989748001,0.0,1.67999994754791,1.0,13.0,45.9813995361328
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.0,2.0,19.0,1.4563661813736,1.74300003051758,0.0,10.0,6.0,6.0,1.20679998397827,2.0,1.78999996185303,1.0,13.0,53.0308990478516
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.0,8.0,49.0,0.750475704669952,3.97699999809265,4.0,8.0,0.0,0.0,-0.866299986839294,6.0,2.77999997138977,1.0,23.0,86.5752029418945
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,0.0,12.0,0.00831743981689215,0.88400000333786,0.0,8.0,6.0,6.0,0.0912000015377998,0.0,1.46000003814697,2.0,8.0,27.1212005615234
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,0.0,3.0,34.0,1.65508222579956,3.07800006866455,2.0,11.0,6.0,6.0,1.28649997711182,2.0,2.77999997138977,0.0,17.0,43.2781982421875
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.0,3.0,33.0,1.06956958770752,1.35099995136261,0.0,10.0,6.0,6.0,1.03419995307922,3.0,1.89999997615814,2.0,21.0,72.2846984863281
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.0,3.0,43.0,0.0832322463393211,1.83299994468689,3.0,6.0,6.0,6.0,0.288500010967255,5.0,2.33999991416931,2.0,24.0,87.2169036865234
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0,8.0,38.0,5.61168718338013,2.28099989891052,3.0,6.0,12.0,12.0,2.36890006065369,5.0,2.77999997138977,1.0,23.0,95.2583999633789
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,8.0,38.0,1.08284831047058,2.22199988365173,2.0,9.0,6.0,6.0,1.04059994220734,7.0,2.55999994277954,0.0,18.0,77.7130966186523
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.0,0.0,29.0,3.74925780296326,1.30099999904633,0.0,11.0,6.0,6.0,1.93630003929138,1.0,2.33999991416931,0.0,20.0,72.9450988769531
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0.0,22.0,16.2626686096191,3.54999995231628,0.0,2.0,0.0,0.0,4.0327000617981,0.0,1.78999996185303,0.0,19.0,75.8010025024414
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.0,6.0,22.0,1.42635250091553,2.11800003051758,3.0,7.0,6.0,6.0,1.19430005550385,3.0,1.89999997615814,0.0,14.0,57.7757987976074
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,8.0,14.0,1.22235131263733,1.44000005722046,0.0,6.0,0.0,0.0,1.1055999994278,3.0,1.01999998092651,4.0,7.0,34.782600402832
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,2.0,3.0,147.0,6.1370153427124,1.62100005149841,2.0,6.0,0.0,0.0,-2.47729992866516,13.0,4.76000022888184,5.0,69.0,239.149795532227
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.0,6.0,35.0,1.39428865909576,1.22899997234344,3.0,12.0,6.0,6.0,-1.18079996109009,8.0,2.33999991416931,0.0,18.0,64.8467025756836
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.0,2.0,26.0,3.61380100250244,-0.363000005483627,0.0,6.0,0.0,0.0,-1.90100002288818,1.0,1.67999994754791,4.0,15.0,43.7458000183105
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,1.0,2.0,123.0,6.62238740921021,5.63000011444092,2.0,3.0,0.0,0.0,-2.57340002059937,9.0,4.98000001907349,4.0,57.0,182.957992553711
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,1.0,6.0,49.0,1.73211920261383,6.64499998092651,2.0,13.0,12.0,12.0,1.31610000133514,6.0,3.44000005722046,0.0,28.0,48.3031997680664
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,2.0,13.0,3.92000389099121,1.61099994182587,0.0,8.0,6.0,6.0,1.97990000247955,0.0,1.89999997615814,0.0,10.0,45.36669921875
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,0.0,26.0,9.36849689483643,4.1560001373291,0.0,2.0,0.0,0.0,3.06080007553101,0.0,2.11999988555908,0.0,21.0,78.0286026000977
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,0.0,21.0,6.76884269714355,0.592999994754791,0.0,10.0,11.0,10.0,2.60170006752014,0.0,2.00999999046326,0.0,17.0,66.8199996948242
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,3.0,5.0,4.09981489181519,2.75,0.0,0.0,0.0,0.0,2.02480006217957,0.0,1.24000000953674,0.0,3.0,26.9811992645264
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,4.0,30.0,0.434149205684662,2.18400001525879,2.0,7.0,0.0,0.0,0.658900022506714,2.0,1.67999994754791,3.0,14.0,54.185001373291
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0,5.0,36.0,9.43902683258057,3.38199996948242,2.0,7.0,12.0,12.0,3.07229995727539,5.0,2.67000007629395,0.0,22.0,97.2703018188477
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,0.0,27.0,5.46671152114868,3.00500011444092,0.0,2.0,0.0,0.0,2.33809995651245,0.0,2.00999999046326,0.0,23.0,76.1249008178711
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,7.0,20.0,0.136530250310898,0.637000024318695,2.0,0.0,0.0,0.0,-0.369500011205673,2.0,1.78999996185303,0.0,6.0,32.1301002502441
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,5.0,29.0,0.0911436080932617,1.94799995422363,2.0,3.0,0.0,0.0,-0.301899999380112,3.0,2.11999988555908,0.0,12.0,46.2974014282227
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.0,6.0,52.0,0.101697206497192,3.57299995422363,5.0,11.0,6.0,6.0,-0.318899989128113,8.0,2.77999997138977,2.0,25.0,93.6939010620117
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.0,9.0,49.0,0.0500864386558533,4.64900016784668,3.0,8.0,0.0,0.0,0.223800003528595,9.0,2.67000007629395,1.0,23.0,95.9421997070312
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,0.0,7.0,50.0,1.51388418674469,2.72300004959106,3.0,7.0,6.0,6.0,1.23039996623993,7.0,3.0,0.0,25.0,92.5934982299805
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.0,9.0,38.0,9.07093906402588,3.89599990844727,2.0,16.0,6.0,6.0,3.01180005073547,6.0,2.11999988555908,0.0,23.0,92.9802017211914
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.0,8.0,42.0,0.191668838262558,4.57600021362305,3.0,17.0,6.0,6.0,0.437799990177155,7.0,2.67000007629395,0.0,27.0,35.9766006469727
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,0.0,6.0,40.0,3.43620371818542,2.55100011825562,3.0,13.0,12.0,12.0,1.85370004177094,3.0,3.0,0.0,22.0,98.2141036987305
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.0,5.0,65.0,6.61261224746704,3.85999989509583,2.0,15.0,18.0,18.0,2.5715000629425,8.0,3.99000000953674,2.0,36.0,141.991592407227
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,7.0,31.0,7.04424667358398,3.17499995231628,0.0,11.0,6.0,6.0,2.65409994125366,5.0,1.89999997615814,0.0,16.0,77.7763977050781
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,2.0,11.0,0.120062246918678,1.057000041008,0.0,7.0,5.0,5.0,-0.346500009298325,1.0,1.78999996185303,0.0,7.0,7.91300010681152
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0.0,23.0,9.23065948486328,3.03200006484985,0.0,2.0,0.0,0.0,3.03819990158081,0.0,1.67999994754791,0.0,21.0,73.127197265625
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,0.0,24.0,3.79821109771729,1.98199999332428,0.0,4.0,0.0,0.0,1.94889998435974,0.0,2.33999991416931,0.0,10.0,42.6464004516602
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,2.0,18.0,0.0852056071162224,0.564000010490417,0.0,8.0,6.0,6.0,-0.291900008916855,1.0,2.00999999046326,1.0,9.0,41.1491012573242
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.0,16.0,34.0,1.01747572422028,0.861000001430511,3.0,4.0,0.0,0.0,1.00870001316071,9.0,1.46000003814697,1.0,15.0,69.2175979614258
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,1.0,4.0,93.0,15.1756992340088,2.77600002288818,2.0,20.0,24.0,24.0,3.89560008049011,13.0,4.53999996185303,2.0,54.0,219.49870300293
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.0,11.0,23.0,5.17744493484497,-3.4210000038147,4.0,3.0,0.0,0.0,-2.27539992332458,4.0,1.35000002384186,3.0,10.0,30.2665996551514
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.0,0.0,27.0,4.79391002655029,3.62100005149841,0.0,0.0,0.0,0.0,2.18950009346008,0.0,2.00999999046326,0.0,24.0,72.0134963989258
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,0.0,18.0,0.275415033102036,0.582000017166138,0.0,11.0,11.0,10.0,0.524800002574921,0.0,2.23000001907349,1.0,12.0,48.4634017944336
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,1.0,15.0,58.0,0.450643688440323,4.70800018310547,4.0,11.0,6.0,6.0,0.671299993991852,11.0,3.0,0.0,27.0,106.582000732422
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,1.0,12.0,54.0,1.62766563892365,3.28099989891052,4.0,8.0,6.0,6.0,-1.27579998970032,13.0,3.0,0.0,25.0,93.1712036132812
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,0.0,4.0,48.0,12.756326675415,3.71399998664856,3.0,4.0,0.0,0.0,3.57159996032715,6.0,3.22000002861023,1.0,23.0,88.9957962036133
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,0.0,8.0,36.0,5.3010458946228,3.22199988365173,2.0,3.0,0.0,0.0,2.3024001121521,6.0,1.24000000953674,2.0,22.0,92.5983963012695
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,0.0,17.0,47.0,2.26893973350525,3.31399989128113,3.0,10.0,6.0,6.0,1.50629997253418,10.0,2.00999999046326,1.0,23.0,106.682998657227
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,4.0,6.0,2.84934401512146,1.93299996852875,2.0,2.0,0.0,0.0,1.68799996376038,0.0,1.46000003814697,0.0,3.0,20.460599899292
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,1.0,0.0,22.0,34.2224998474121,6.35799980163574,0.0,0.0,0.0,0.0,5.84999990463257,0.0,1.24000000953674,0.0,26.0,92.3588027954102
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,2.0,17.0,44.0,0.00133956002537161,5.35799980163574,4.0,1.0,0.0,0.0,0.0366000011563301,12.0,2.23000001907349,0.0,16.0,79.6408996582031
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,7.0,15.0,0.743733763694763,0.955999970436096,3.0,5.0,0.0,0.0,0.862399995326996,3.0,1.78999996185303,1.0,6.0,26.3542995452881
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,4.0,10.0,0.805326759815216,-1.20799994468689,2.0,0.0,0.0,0.0,-0.89740002155304,1.0,1.46000003814697,2.0,3.0,14.5536003112793
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,0.0,3.0,40.0,0.00388129008933902,1.49199998378754,3.0,18.0,11.0,10.0,0.0623000003397465,3.0,2.67000007629395,2.0,25.0,87.6526031494141
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.0,3.0,40.0,1.43041598796844,0.925999999046326,0.0,7.0,0.0,0.0,-1.19599997997284,2.0,2.11999988555908,1.0,19.0,58.717098236084
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0,8.0,41.0,0.000670809997245669,2.38000011444092,6.0,6.0,6.0,6.0,-0.025900000706315,6.0,2.55999994277954,2.0,21.0,82.5363006591797
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,5.0,30.0,0.413577616214752,2.27300000190735,0.0,11.0,6.0,6.0,0.643100023269653,4.0,2.23000001907349,1.0,15.0,61.6697998046875
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,0.0,4.0,30.0,2.75261282920837,1.20799994468689,0.0,12.0,12.0,12.0,1.65910005569458,2.0,2.67000007629395,1.0,21.0,78.603401184082
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,5.0,8.0,0.0916272923350334,0.157000005245209,2.0,3.0,0.0,0.0,0.302700012922287,1.0,1.35000002384186,1.0,4.0,17.396900177002
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.0,6.0,30.0,5.0625,2.23600006103516,0.0,18.0,12.0,12.0,2.25,3.0,1.89999997615814,2.0,25.0,86.7166976928711
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,8.0,12.0,0.0507150404155254,-0.416000008583069,4.0,8.0,0.0,0.0,-0.225199997425079,2.0,1.46000003814697,2.0,7.0,24.6070003509521
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0,3.0,44.0,13.0863065719604,4.46199989318848,2.0,16.0,18.0,18.0,3.6175000667572,5.0,3.0,2.0,32.0,145.755401611328
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,0.0,8.0,52.0,4.73410558700562,3.79299998283386,4.0,13.0,12.0,12.0,2.17580008506775,6.0,3.10999989509583,3.0,27.0,106.650802612305
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,1.0,3.0,62.0,0.0553660914301872,1.88900005817413,0.0,40.0,28.0,26.0,-0.235300004482269,7.0,2.77999997138977,0.0,46.0,156.334106445312
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,3.0,23.0,2.55967998504639,-0.790000021457672,0.0,3.0,0.0,0.0,-1.59990000724792,2.0,1.78999996185303,2.0,14.0,35.9198989868164
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.0,9.0,44.0,0.126025006175041,1.88100004196167,3.0,14.0,15.0,13.0,-0.354999989271164,6.0,3.0,0.0,24.0,96.2557983398438
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.0,9.0,41.0,3.16519689559937,2.7039999961853,2.0,14.0,12.0,12.0,1.77909994125366,8.0,2.77999997138977,1.0,23.0,92.1886978149414
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,0.0,4.0,41.0,0.904401004314423,2.56900000572205,0.0,14.0,6.0,6.0,0.950999975204468,4.0,2.67000007629395,1.0,22.0,80.5294036865234
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.0,7.0,48.0,0.363247275352478,2.52099990844727,3.0,16.0,6.0,6.0,0.602699995040894,7.0,1.67999994754791,4.0,29.0,93.6532974243164
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0,2.0,20.0,1.30782091617584,2.45000004768372,0.0,8.0,6.0,6.0,1.14359998703003,2.0,1.89999997615814,0.0,12.0,53.6752014160156
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.0,9.0,25.0,9.93762588500977,2.33800005912781,4.0,10.0,6.0,6.0,3.15240001678467,3.0,2.11999988555908,1.0,16.0,68.4308013916016
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.0,5.0,31.0,1.81063938140869,2.0239999294281,2.0,9.0,12.0,12.0,1.34560000896454,4.0,2.45000004768372,0.0,20.0,83.8023986816406
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.0,0.0,27.0,15.6641807556152,4.57499980926514,0.0,7.0,12.0,12.0,3.95779991149902,2.0,2.00999999046326,2.0,22.0,95.5805969238281
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,1.0,3.0,0.322056263685226,-0.35699999332428,0.0,1.0,0.0,0.0,0.567499995231628,0.0,1.46000003814697,0.0,1.0,7.0145001411438
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,13.0,30.0,9.07696342468262,3.80900001525879,2.0,4.0,0.0,0.0,3.01279997825623,8.0,1.57000005245209,0.0,12.0,67.4418029785156
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.0,7.0,37.0,6.43281745910645,4.17199993133545,3.0,13.0,6.0,6.0,2.53629994392395,7.0,1.78999996185303,0.0,23.0,44.2360992431641
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,7.0,15.0,0.0144961597397923,-0.545000016689301,0.0,4.0,0.0,0.0,0.120399996638298,2.0,1.12999999523163,0.0,6.0,29.9951992034912
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,0.0,22.0,0.375891596078873,2.08200001716614,0.0,9.0,0.0,0.0,-0.613099992275238,1.0,1.46000003814697,5.0,13.0,35.2267990112305
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,11.0,34.0,15.8834133148193,4.23000001907349,2.0,6.0,6.0,6.0,3.98539996147156,8.0,1.89999997615814,0.0,18.0,92.4509963989258
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.0,2.0,24.0,0.000288999988697469,1.3400000333786,0.0,20.0,6.0,6.0,-0.017000000923872,0.0,2.33999991416931,0.0,22.0,54.2957992553711
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,5.0,5.0,5.78691148757935,-0.152999997138977,0.0,5.0,0.0,0.0,-2.40560007095337,0.0,0.910000026226044,0.0,4.0,1.44289994239807
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.0,13.0,0.706104099750519,0.945999979972839,0.0,7.0,6.0,6.0,0.840300023555756,0.0,2.00999999046326,1.0,7.0,32.5612983703613
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,3.0,3.0,0.532170236110687,0.602999985218048,0.0,2.0,0.0,0.0,0.729499995708466,0.0,1.35000002384186,0.0,2.0,15.3908004760742
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.0,9.0,43.0,2.59338808059692,5.46500015258789,2.0,19.0,12.0,12.0,1.61039996147156,10.0,2.11999988555908,0.0,31.0,43.6910018920898
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.0,5.0,43.0,0.981288373470306,2.64100003242493,3.0,14.0,18.0,18.0,0.990599989891052,7.0,3.22000002861023,0.0,26.0,104.525802612305
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,7.0,43.0,2.36021757125854,3.38800001144409,4.0,12.0,12.0,12.0,1.53629994392395,9.0,3.10999989509583,0.0,24.0,91.9810028076172
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,2.0,18.0,2.2943160533905,2.93799996376038,2.0,6.0,6.0,6.0,1.51470005512238,1.0,2.33999991416931,0.0,8.0,40.0862007141113
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.0,0.0,49.0,7.12089204788208,3.23600006103516,0.0,11.0,6.0,6.0,-2.66849994659424,0.0,2.89000010490417,3.0,24.0,78.5240020751953
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.0,6.0,45.0,10.3774175643921,3.0550000667572,0.0,17.0,12.0,12.0,3.22140002250671,4.0,3.22000002861023,0.0,23.0,100.993698120117
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.0,8.0,42.0,5.29046010971069,3.07100009918213,3.0,11.0,6.0,6.0,2.30010008811951,7.0,1.89999997615814,1.0,27.0,91.3943023681641
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.0,7.0,62.0,5.12569618225098,3.57399988174438,0.0,9.0,12.0,12.0,2.26399993896484,9.0,3.32999992370605,1.0,33.0,128.083099365234
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.0,8.0,33.0,6.93268918991089,1.62600004673004,2.0,13.0,6.0,6.0,2.63299989700317,4.0,1.67999994754791,2.0,20.0,70.0252990722656
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,7.0,17.0,0.0495062507688999,0.763000011444092,5.0,2.0,0.0,0.0,0.222499996423721,1.0,2.00999999046326,0.0,6.0,27.1746006011963
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0,4.0,32.0,0.546564519405365,1.3860000371933,3.0,4.0,0.0,0.0,0.739300012588501,2.0,1.67999994754791,3.0,14.0,58.6533012390137
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,0.0,34.0,8.56674385070801,0.0280000008642673,0.0,11.0,12.0,12.0,-2.92689990997314,1.0,2.33999991416931,5.0,24.0,26.5088005065918
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.0,2.0,23.0,0.218275845050812,2.32500004768372,0.0,15.0,6.0,6.0,0.467200011014938,3.0,1.46000003814697,2.0,16.0,19.7500991821289
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,15.0,38.0,0.807841420173645,3.22099995613098,4.0,3.0,0.0,0.0,0.898800015449524,8.0,2.00999999046326,0.0,14.0,70.0996017456055
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.0,3.0,35.0,0.821198463439941,1.35500001907349,0.0,23.0,17.0,16.0,0.906199991703033,3.0,2.45000004768372,2.0,25.0,90.6166000366211
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.0,12.0,24.0,1.09369766712189,1.48300004005432,2.0,4.0,0.0,0.0,1.04579997062683,5.0,1.24000000953674,1.0,11.0,55.2911987304688
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,12.0,0.123763240873814,0.122000001370907,0.0,3.0,0.0,0.0,0.351799994707108,0.0,1.46000003814697,1.0,6.0,26.6289005279541
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0,9.0,30.0,1.09683728218079,1.66700005531311,2.0,7.0,6.0,6.0,1.04729998111725,6.0,2.00999999046326,5.0,15.0,58.7990989685059
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,2.0,26.0,68.0,5.24043655395508,7.35599994659424,7.0,3.0,0.0,0.0,-2.28920006752014,19.0,3.44000005722046,0.0,25.0,92.5029983520508
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,3.0,14.0,13.5048904418945,3.16300010681152,0.0,9.0,6.0,6.0,3.67490005493164,1.0,1.24000000953674,0.0,14.0,30.9638004302979
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,5.0,36.0,4.39489316940308,2.98200011253357,0.0,8.0,12.0,12.0,2.09640002250671,4.0,2.45000004768372,3.0,23.0,91.6961975097656
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,5.0,23.0,8.514723777771,3.40700006484985,2.0,6.0,6.0,6.0,2.91799998283386,3.0,1.89999997615814,0.0,17.0,71.6529998779297
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.0,10.0,41.0,1.99261450767517,2.33400011062622,2.0,11.0,6.0,6.0,1.41159999370575,7.0,2.23000001907349,1.0,19.0,84.7276992797852
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.0,11.0,57.0,12.7677583694458,4.08099985122681,4.0,13.0,18.0,18.0,3.5731999874115,10.0,3.32999992370605,1.0,37.0,137.883895874023
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,0.0,4.0,55.0,9.87279224395752,4.75299978256226,3.0,6.0,6.0,6.0,3.1421000957489,7.0,3.54999995231628,0.0,27.0,103.717498779297
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,5.0,37.0,0.969437181949615,0.953000009059906,0.0,16.0,12.0,12.0,0.984600007534027,4.0,2.33999991416931,3.0,24.0,93.0679016113281
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.0,4.0,24.0,0.937023997306824,0.728999972343445,2.0,11.0,6.0,6.0,0.967999994754791,3.0,2.11999988555908,1.0,14.0,58.4878005981445
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,6.0,24.0,3.32734084129333,2.31599998474121,0.0,10.0,6.0,6.0,1.82410001754761,2.0,1.89999997615814,1.0,14.0,62.086799621582
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,0.0,32.0,0.141300812363625,1.06400001049042,0.0,13.0,12.0,12.0,0.375900000333786,3.0,2.67000007629395,1.0,19.0,72.0883026123047
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,9.0,38.0,2.64420127868652,2.18099999427795,2.0,9.0,6.0,6.0,1.62609994411469,7.0,2.55999994277954,0.0,18.0,77.1585006713867
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,4.0,28.0,0.31360000371933,0.867999970912933,2.0,11.0,6.0,6.0,-0.560000002384186,3.0,2.11999988555908,2.0,14.0,58.6713981628418
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,7.0,11.0,0.808021187782288,0.772000014781952,3.0,3.0,0.0,0.0,0.898899972438812,1.0,1.35000002384186,1.0,6.0,27.6229991912842
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,12.0,34.0,8.22198295593262,3.48799991607666,2.0,13.0,6.0,6.0,2.86739993095398,7.0,1.89999997615814,0.0,20.0,84.4343032836914
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,1.0,7.0,46.0,0.833386421203613,0.615000009536743,0.0,10.0,0.0,0.0,-0.912899971008301,6.0,1.35000002384186,4.0,26.0,84.5046997070312
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,0.0,15.0,39.0,0.004802490118891,-0.0930000022053719,4.0,6.0,6.0,6.0,-0.069300003349781,8.0,2.23000001907349,3.0,21.0,77.7021026611328
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.0,13.0,35.0,1.57904350757599,1.39100003242493,4.0,0.0,0.0,0.0,-1.25660002231598,8.0,2.23000001907349,1.0,12.0,50.2545013427734
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,2.0,2.0,103.0,2.79157257080078,2.33299994468689,0.0,8.0,0.0,0.0,-1.67079997062683,3.0,3.88000011444092,7.0,53.0,180.300003051758
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,2.0,16.0,86.0,11.5600004196167,10.8859996795654,13.0,10.0,6.0,6.0,3.40000009536743,14.0,4.53999996185303,0.0,35.0,138.708999633789
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.0,9.0,39.0,6.08510208129883,2.89400005340576,2.0,5.0,0.0,0.0,2.46679997444153,7.0,1.46000003814697,2.0,18.0,76.4418029785156
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,0.0,15.0,0.636165738105774,0.574999988079071,0.0,11.0,6.0,6.0,0.797599971294403,0.0,2.00999999046326,0.0,12.0,39.7487983703613
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,0.0,25.0,6.10781812667847,1.7940000295639,0.0,10.0,6.0,6.0,2.47140002250671,1.0,1.67999994754791,0.0,17.0,68.2593994140625
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,0.0,8.0,42.0,3.33573698997498,2.36800003051758,5.0,10.0,6.0,6.0,1.8264000415802,4.0,2.55999994277954,3.0,21.0,87.1532974243164
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,5.0,29.0,6.40596103668213,2.32599997520447,0.0,10.0,6.0,6.0,2.53099989891052,2.0,2.33999991416931,1.0,14.0,58.3736991882324
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,0.0,10.0,52.0,11.2540121078491,3.33999991416931,4.0,13.0,18.0,18.0,3.35470008850098,8.0,3.66000008583069,0.0,32.0,129.120407104492
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,7.0,13.0,0.254722088575363,-0.551999986171722,2.0,4.0,0.0,0.0,-0.504700005054474,2.0,1.12999999523163,2.0,6.0,24.5312995910645
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,0.0,10.0,37.0,7.23018312454224,4.86399984359741,3.0,10.0,6.0,6.0,2.68889999389648,8.0,2.11999988555908,0.0,18.0,92.0572967529297
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,0.0,10.0,18.0,1.8722448348999,-2.67899990081787,2.0,4.0,0.0,0.0,-1.36829996109009,4.0,1.01999998092651,4.0,9.0,30.781099319458
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.0,4.0,26.0,2.68238878250122,2.21499991416931,3.0,8.0,6.0,6.0,1.63779997825623,1.0,2.33999991416931,2.0,12.0,52.0735015869141
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,2.0,18.0,2.391352891922,1.48099994659424,0.0,11.0,6.0,6.0,-1.54639995098114,1.0,1.57000005245209,2.0,11.0,11.3299999237061
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.0,4.0,26.0,5.09766101837158,1.17200005054474,0.0,16.0,12.0,12.0,2.25780010223389,3.0,2.11999988555908,0.0,19.0,79.9912033081055
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,1.0,0.0,43.0,,12.1859998703003,0.0,6.0,18.0,18.0,,0.0,3.32999992370605,0.0,18.0,
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.0,2.0,46.0,6.33327579498291,3.56800007820129,0.0,6.0,6.0,6.0,2.51659989356995,4.0,3.22000002861023,0.0,22.0,83.3276977539062
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,12.0,24.0,9.95907402038574,1.54799997806549,0.0,3.0,0.0,0.0,3.15580010414124,5.0,1.46000003814697,0.0,11.0,69.2407989501953
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,0.0,5.0,34.0,3.44325137138367,2.0460000038147,0.0,11.0,6.0,6.0,1.8555999994278,3.0,2.33999991416931,1.0,16.0,67.7108001708984
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.0,2.0,19.0,1.07391774654388,1.31900000572205,0.0,13.0,6.0,6.0,-1.03629994392395,2.0,1.57000005245209,2.0,13.0,14.3271999359131
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.0,6.0,37.0,4.38023042678833,1.74500000476837,3.0,6.0,6.0,6.0,2.0929000377655,6.0,2.45000004768372,1.0,20.0,83.6129989624023
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,6.0,1.00400400161743,1.54900002479553,2.0,2.0,0.0,0.0,1.00199997425079,0.0,1.57000005245209,0.0,2.0,14.7774000167847
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,3.0,20.0,0.00217155995778739,4.55900001525879,0.0,13.0,11.0,10.0,-0.0465999990701675,1.0,2.23000001907349,0.0,14.0,2.88579988479614
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.0,4.0,24.0,0.266359210014343,3.0,0.0,14.0,6.0,6.0,0.516099989414215,3.0,1.78999996185303,2.0,16.0,18.7709999084473
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,12.0,13.0725631713867,4.27799987792969,0.0,6.0,6.0,6.0,3.61560010910034,0.0,1.46000003814697,0.0,12.0,59.2529983520508
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.0,7.0,43.0,2.77222490310669,0.970000028610229,0.0,24.0,12.0,12.0,1.66499996185303,10.0,1.35000002384186,2.0,32.0,95.3277969360352
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,7.0,50.0,15.3914985656738,4.05800008773804,3.0,13.0,12.0,12.0,3.92319989204407,8.0,3.10999989509583,0.0,33.0,119.27449798584
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,12.0,4.58302450180054,1.97000002861023,0.0,6.0,6.0,6.0,2.14079999923706,0.0,1.89999997615814,0.0,8.0,40.3881988525391
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.0,6.0,22.0,2.44296908378601,2.6949999332428,3.0,7.0,6.0,6.0,1.56299996376038,3.0,1.78999996185303,1.0,15.0,62.492000579834
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.0,8.0,43.0,3.9338755607605,2.60599994659424,3.0,18.0,17.0,16.0,1.98339998722076,7.0,2.77999997138977,0.0,28.0,106.148002624512
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0,20.0,5.01894426345825,1.26199996471405,0.0,0.0,0.0,0.0,-2.24029994010925,0.0,2.00999999046326,1.0,7.0,22.17799949646
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.0,6.0,24.0,0.52301824092865,-1.09800004959106,0.0,13.0,6.0,6.0,-0.723200023174286,3.0,1.46000003814697,3.0,14.0,53.6848983764648
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,4.0,24.0,1.07039713859558,0.523999989032745,0.0,12.0,6.0,6.0,1.03460001945496,4.0,2.11999988555908,0.0,14.0,52.4924011230469
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.0,7.0,38.0,0.349281013011932,4.98600006103516,0.0,22.0,12.0,12.0,0.591000020503998,6.0,1.67999994754791,1.0,29.0,39.1697998046875
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.0,6.0,56.0,10.9322805404663,3.38899993896484,3.0,13.0,18.0,18.0,3.30640006065369,9.0,3.88000011444092,0.0,30.0,126.307197570801
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.0,2.0,16.0,0.479002416133881,1.84500002861023,0.0,10.0,6.0,6.0,0.692099988460541,1.0,1.46000003814697,1.0,12.0,18.3390998840332
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0,8.0,46.0,0.080655999481678,-0.254999995231628,0.0,15.0,12.0,12.0,0.284000009298325,9.0,1.89999997615814,2.0,29.0,99.480598449707
-InChI%3D1S%2FCClN%2Fc2-1-3,0.0,3.0,3.0,0.38502025604248,0.426999986171722,0.0,2.0,0.0,0.0,0.620500028133392,0.0,1.35000002384186,0.0,2.0,12.7918996810913
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0,2.0,34.0,2.66864895820618,2.89199995994568,0.0,12.0,11.0,6.0,1.63359999656677,3.0,2.45000004768372,0.0,23.0,36.8516998291016
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,2.0,16.0,3.66837406158447,2.93700003623962,2.0,8.0,6.0,6.0,1.91530001163483,1.0,2.33999991416931,0.0,8.0,39.8829002380371
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.0,11.0,43.0,1.3149209022522,2.40100002288818,2.0,9.0,6.0,6.0,1.1467000246048,9.0,2.67000007629395,0.0,21.0,87.0075988769531
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.0,5.0,35.0,0.836676061153412,3.28500008583069,3.0,8.0,6.0,6.0,0.914699971675873,5.0,2.11999988555908,3.0,19.0,74.9352035522461
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,7.0,25.0,2.78889989852905,1.4210000038147,0.0,11.0,6.0,6.0,1.66999995708466,3.0,1.78999996185303,1.0,15.0,63.7058982849121
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0,3.0,31.0,0.430729687213898,3.21099996566772,3.0,0.0,0.0,0.0,0.656300008296967,1.0,2.45000004768372,1.0,11.0,44.9238014221191
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,9.0,29.0,13.7522306442261,4.17500019073486,2.0,11.0,6.0,6.0,3.70840001106262,6.0,1.46000003814697,0.0,18.0,79.4259033203125
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,0.0,4.0,39.0,5.93701934814453,3.55100011825562,3.0,16.0,12.0,12.0,2.43659996986389,5.0,2.67000007629395,1.0,24.0,89.8522033691406
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.0,6.0,30.0,2.27557229995728,1.90699994564056,0.0,18.0,12.0,12.0,1.50849997997284,4.0,2.23000001907349,2.0,22.0,80.7099990844727
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,5.0,39.0,3.92634224891663,1.98599994182587,2.0,4.0,0.0,0.0,1.9815000295639,4.0,1.89999997615814,4.0,16.0,67.3699035644531
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,0.0,12.0,41.0,0.750648975372314,0.820999979972839,3.0,9.0,6.0,6.0,0.866400003433228,7.0,2.55999994277954,0.0,20.0,79.3767013549805
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.0,5.0,31.0,0.163296803832054,1.4099999666214,0.0,13.0,6.0,6.0,0.404100000858307,4.0,2.11999988555908,1.0,16.0,66.2997970581055
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,0.0,7.0,37.0,5.05395364761353,2.49900007247925,0.0,11.0,6.0,6.0,2.24810004234314,5.0,2.11999988555908,1.0,18.0,76.4582977294922
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0,6.0,45.0,3.12936091423035,2.70199990272522,4.0,6.0,12.0,12.0,1.76900005340576,6.0,3.0,2.0,26.0,105.415496826172
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,6.0,35.0,4.15303659439087,2.6470000743866,3.0,14.0,12.0,12.0,2.0378999710083,6.0,2.11999988555908,1.0,25.0,85.4498977661133
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,5.0,22.0,2.88490223884583,2.10400009155273,3.0,9.0,6.0,6.0,1.6985000371933,2.0,2.00999999046326,1.0,13.0,58.6402015686035
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.0,8.0,48.0,7.49719142913818,3.72699999809265,2.0,12.0,12.0,12.0,2.73810005187988,9.0,2.67000007629395,0.0,30.0,107.731903076172
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.0,4.0,38.0,1.54604351520538,2.58200001716614,4.0,4.0,0.0,0.0,-1.24339997768402,4.0,2.23000001907349,3.0,15.0,55.0186004638672
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,1.0,19.0,41.0,17.085823059082,4.97800016403198,2.0,4.0,0.0,0.0,4.13350009918213,12.0,1.35000002384186,0.0,18.0,95.0817031860352
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,16.0,32.0,5.79461193084717,3.82399988174438,3.0,3.0,0.0,0.0,2.40720009803772,6.0,1.89999997615814,2.0,15.0,75.6871032714844
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,0.0,28.0,4.83911991119385,4.48199987411499,0.0,18.0,18.0,18.0,2.19980001449585,2.0,2.33999991416931,0.0,22.0,86.3010025024414
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.0,7.0,41.0,0.83192640542984,2.01900005340576,3.0,17.0,6.0,6.0,-0.91210001707077,6.0,1.57000005245209,1.0,23.0,50.2018013000488
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,0.0,4.0,46.0,12.7513265609741,4.53399991989136,2.0,13.0,12.0,12.0,3.57089996337891,7.0,3.22000002861023,0.0,28.0,113.627899169922
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,0.0,9.0,47.0,3.61190032958984,2.48300004005432,5.0,6.0,6.0,6.0,1.90050005912781,6.0,2.67000007629395,3.0,22.0,90.4414978027344
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,0.0,34.0,0.765975058078766,0.446000009775162,0.0,6.0,6.0,6.0,0.875199973583221,3.0,2.00999999046326,2.0,21.0,76.8093032836914
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.0,7.0,29.0,2.56128025054932,3.59200000762939,0.0,14.0,6.0,6.0,1.6003999710083,5.0,1.57000005245209,0.0,17.0,38.7808990478516
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,8.0,35.0,0.0965966433286667,2.97699999809265,2.0,3.0,0.0,0.0,-0.310799986124039,5.0,2.33999991416931,0.0,14.0,53.1730003356934
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,3.0,5.0,3.31604099273682,2.41199994087219,0.0,0.0,0.0,0.0,1.82099997997284,0.0,1.24000000953674,0.0,3.0,24.172700881958
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,3.0,14.0,6.71120834350586,2.19600009918213,0.0,6.0,6.0,6.0,2.59060001373291,1.0,1.57000005245209,0.0,11.0,53.1637001037598
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,21.0,39.0,4.41924476623535,2.70099997520447,2.0,6.0,0.0,0.0,2.10220003128052,10.0,1.35000002384186,0.0,20.0,86.9989013671875
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.0,4.0,19.0,0.430204808712006,1.22899997234344,0.0,10.0,6.0,6.0,0.655900001525879,2.0,2.00999999046326,1.0,11.0,43.3296012878418
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,5.0,2.6153359413147,2.07399988174438,0.0,0.0,0.0,0.0,1.6172000169754,0.0,1.24000000953674,0.0,3.0,21.364200592041
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.0,4.0,33.0,1.02333450317383,-0.734000027179718,0.0,17.0,12.0,12.0,-1.01160001754761,3.0,2.00999999046326,2.0,20.0,78.3058013916016
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,0.0,4.0,41.0,12.4693737030029,4.32100009918213,3.0,10.0,6.0,6.0,3.53119993209839,8.0,2.00999999046326,0.0,25.0,90.7730026245117
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,18.0,17.3339004516602,3.83400011062622,0.0,0.0,0.0,0.0,4.16340017318726,0.0,1.46000003814697,1.0,12.0,54.0810012817383
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.0,3.0,44.0,0.698060274124146,3.50999999046326,0.0,6.0,6.0,6.0,0.835500001907349,3.0,2.67000007629395,1.0,25.0,88.7225036621094
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.0,14.0,24.0,0.0813390389084816,-0.00499999988824129,3.0,11.0,0.0,0.0,-0.285199999809265,4.0,1.46000003814697,2.0,13.0,46.6750984191895
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.0,3.0,33.0,4.85585308074951,3.09200000762939,3.0,7.0,12.0,12.0,2.20359992980957,2.0,2.89000010490417,0.0,18.0,76.3070983886719
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,4.0,33.0,0.221370249986649,2.71000003814697,3.0,7.0,0.0,0.0,0.470499992370605,2.0,1.78999996185303,3.0,15.0,59.4832000732422
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,6.0,47.0,13.3582935333252,4.24399995803833,2.0,13.0,12.0,12.0,3.65490007400513,7.0,3.22000002861023,0.0,30.0,123.634902954102
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.0,7.0,41.0,0.0331239998340607,4.6729998588562,3.0,14.0,6.0,6.0,-0.181999996304512,8.0,1.67999994754791,1.0,24.0,46.3712997436523
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.0,8.0,31.0,3.32187080383301,1.54499995708466,0.0,11.0,6.0,6.0,1.82260000705719,5.0,1.78999996185303,0.0,20.0,81.9688034057617
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,0.0,15.0,0.127020955085754,0.243000000715256,0.0,8.0,6.0,6.0,-0.356400012969971,0.0,1.89999997615814,2.0,8.0,36.1110992431641
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,0.0,6.0,27.0,1.99515628814697,1.14199995994568,2.0,9.0,6.0,6.0,1.41250002384186,4.0,2.00999999046326,0.0,18.0,70.4076995849609
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.0,6.0,38.0,0.810360014438629,0.0769999995827675,2.0,13.0,6.0,6.0,0.900200009346008,5.0,2.33999991416931,0.0,21.0,76.3840026855469
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,0.0,3.0,36.0,0.339073300361633,3.8840000629425,0.0,10.0,6.0,6.0,0.582300007343292,2.0,2.45000004768372,2.0,20.0,76.3860015869141
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,0.0,19.0,3.00363564491272,1.73000001907349,0.0,7.0,6.0,6.0,1.73310005664825,0.0,2.23000001907349,1.0,9.0,41.125301361084
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,0.0,27.0,0.405641615390778,-0.0230000000447035,0.0,16.0,16.0,14.0,-0.636900007724762,0.0,2.55999994277954,2.0,18.0,72.4266967773438
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,7.0,25.0,0.692390382289886,0.83899998664856,0.0,11.0,6.0,6.0,0.832099974155426,4.0,1.89999997615814,1.0,14.0,60.7728004455566
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,4.0,26.0,0.00504099996760488,1.24000000953674,2.0,3.0,0.0,0.0,-0.0710000023245811,2.0,1.89999997615814,0.0,12.0,38.7957992553711
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,6.0,47.0,11.8122816085815,3.89199995994568,2.0,13.0,12.0,12.0,3.4368999004364,7.0,3.22000002861023,0.0,30.0,118.437103271484
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,0.0,8.0,42.0,2.34794330596924,2.32299995422363,4.0,7.0,6.0,6.0,1.53229999542236,5.0,2.33999991416931,3.0,21.0,82.8514022827148
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,10.0,20.0,0.946145296096802,1.63300001621246,0.0,6.0,0.0,0.0,0.972699999809265,3.0,1.46000003814697,1.0,9.0,40.3573989868164
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,6.0,8.0,5.75616073608398,2.57599997520447,2.0,0.0,0.0,0.0,2.39919996261597,1.0,1.24000000953674,0.0,5.0,30.7637996673584
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,24.0,4.32681608200073,0.736000001430511,0.0,0.0,0.0,0.0,-2.08010005950928,0.0,2.11999988555908,0.0,8.0,29.5526008605957
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.0,4.0,43.0,7.99701833724976,3.79699993133545,3.0,11.0,6.0,6.0,2.82789993286133,7.0,2.11999988555908,0.0,27.0,89.1277008056641
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,14.0,37.0,3.98361682891846,2.88199996948242,3.0,3.0,0.0,0.0,1.99590003490448,7.0,2.33999991416931,3.0,13.0,63.1865997314453
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.0,8.0,33.0,0.72948682308197,2.2590000629425,0.0,11.0,6.0,6.0,0.854099988937378,5.0,1.57000005245209,2.0,20.0,84.1751022338867
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,1.0,4.0,137.0,0.00116281001828611,2.40199995040894,0.0,4.0,0.0,0.0,-0.0340999998152256,8.0,5.19999980926514,3.0,70.0,229.431701660156
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,5.0,9.0,2.30493116378784,2.09899997711182,3.0,2.0,0.0,0.0,1.51820003986359,1.0,1.57000005245209,0.0,4.0,25.2765998840332
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,4.0,10.1531448364258,0.0,0.0,0.0,0.0,0.0,-3.18639993667603,0.0,1.01999998092651,0.0,6.0,27.3439998626709
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.0,7.0,56.0,9.34219264984131,10.9490003585815,5.0,25.0,12.0,12.0,3.05649995803833,8.0,3.10999989509583,1.0,37.0,74.0213012695312
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,11.0,18.0,1.06750226020813,1.20700001716614,2.0,7.0,0.0,0.0,1.03320002555847,4.0,1.12999999523163,0.0,10.0,42.2757987976074
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,0.0,13.0,1.27938723564148,-0.0240000002086163,0.0,4.0,0.0,0.0,-1.1311000585556,0.0,1.35000002384186,0.0,7.0,22.3526000976562
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,0.0,19.0,3.00363564491272,1.30799996852875,0.0,7.0,6.0,6.0,1.73310005664825,0.0,2.23000001907349,1.0,9.0,41.125301361084
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,10.0,28.0,7.48186588287354,3.21900010108948,2.0,13.0,6.0,6.0,2.73530006408691,5.0,1.57000005245209,0.0,19.0,80.5628967285156
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,5.0,1.15111446380615,1.51900005340576,0.0,0.0,0.0,0.0,1.07290005683899,0.0,1.35000002384186,0.0,2.0,16.4382991790771
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,6.0,24.0,0.81396484375,0.754000008106232,0.0,10.0,6.0,6.0,0.902199983596802,3.0,2.00999999046326,1.0,13.0,56.3357009887695
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,2.0,22.0,56.0,4.82988548278809,5.90500020980835,12.0,7.0,0.0,0.0,2.19770002365112,11.0,3.22000002861023,0.0,21.0,92.6307983398438
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.0,8.0,51.0,0.0331604108214378,3.06900000572205,4.0,3.0,0.0,0.0,0.182099997997284,9.0,2.77999997138977,0.0,22.0,89.3193969726562
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,2.0,21.0,2.58309173583984,3.10800004005432,0.0,15.0,6.0,6.0,1.60720002651215,3.0,1.24000000953674,0.0,16.0,84.3436965942383
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,0.0,19.0,1.26202750205994,0.822000026702881,0.0,3.0,0.0,0.0,-1.12339997291565,0.0,1.89999997615814,1.0,8.0,26.2858009338379
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,2.0,25.0,66.0,22.7433605194092,4.17799997329712,8.0,4.0,0.0,0.0,-4.76900005340576,20.0,2.67000007629395,7.0,24.0,79.4873962402344
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.0,11.0,41.0,24.0933723449707,3.74399995803833,2.0,19.0,12.0,12.0,4.90850019454956,8.0,1.67999994754791,2.0,33.0,100.75700378418
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.0,6.0,34.0,9.71070289611816,2.29099988937378,0.0,8.0,6.0,6.0,3.11619997024536,4.0,1.24000000953674,2.0,27.0,87.4201965332031
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,0.0,4.0,42.0,5.4256386756897,4.80800008773804,3.0,12.0,6.0,6.0,2.32929992675781,4.0,2.33999991416931,1.0,23.0,90.2550964355469
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,0.0,20.0,0.348808348178864,2.50099992752075,0.0,8.0,15.0,11.0,0.59060001373291,1.0,2.11999988555908,3.0,16.0,7.79349994659424
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,3.0,21.0,2.74631190299988,0.699000000953674,0.0,4.0,0.0,0.0,-1.65719997882843,3.0,0.469999998807907,0.0,15.0,28.8591003417969
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,9.0,36.0,1.54380619525909,1.49500000476837,2.0,12.0,6.0,6.0,1.24249994754791,9.0,2.33999991416931,0.0,20.0,71.9337005615234
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,9.0,32.0,7.66016340255737,1.98500001430511,2.0,6.0,6.0,6.0,2.76769995689392,6.0,2.33999991416931,0.0,16.0,74.3812026977539
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.0,7.0,26.0,3.41030097007751,2.32800006866455,3.0,10.0,6.0,6.0,1.84669995307922,3.0,2.11999988555908,1.0,14.0,60.0227012634277
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,0.0,22.0,0.139875993132591,-0.582000017166138,0.0,8.0,0.0,0.0,-0.374000012874603,0.0,1.46000003814697,0.0,12.0,47.146598815918
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.0,5.0,35.0,0.58125376701355,2.52500009536743,0.0,15.0,6.0,6.0,0.762399971485138,4.0,1.35000002384186,2.0,24.0,83.2827987670898
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0,7.0,23.0,10.2886981964111,3.3289999961853,0.0,11.0,6.0,6.0,3.20760011672974,4.0,1.24000000953674,0.0,16.0,70.8383026123047
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,1.0,3.0,56.0,10.396110534668,0.0540000014007092,0.0,15.0,6.0,6.0,-3.22429990768433,1.0,2.55999994277954,0.0,37.0,93.9814987182617
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,1.0,8.0,50.0,0.86694723367691,1.82599997520447,8.0,17.0,6.0,6.0,0.931100010871887,12.0,2.55999994277954,0.0,26.0,70.4521026611328
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,15.0,36.0,13.6434192657471,4.50099992752075,2.0,4.0,0.0,0.0,3.69370007514954,8.0,1.78999996185303,0.0,14.0,76.9517974853516
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,1.0,4.0,0.781632781028748,0.0209999997168779,0.0,1.0,0.0,0.0,-0.884100019931793,0.0,1.46000003814697,0.0,1.0,6.30700016021729
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.0,8.0,36.0,6.1931300163269,1.15400004386902,0.0,18.0,6.0,6.0,2.48860001564026,6.0,1.67999994754791,2.0,22.0,90.0426025390625
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,14.0,27.0,0.283662766218185,0.953999996185303,2.0,9.0,0.0,0.0,0.532599985599518,5.0,1.46000003814697,1.0,13.0,53.7678985595703
\ No newline at end of file
+SMILES,nAtomLC,ALogP,ALogp2,nRotB,nAtom,MLogP,nAtomP,XLogP,AMR,nB
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,1.80680000782013,3.26452612876892,3.0,36.0,2.11999988555908,6.0,1.83399999141693,86.92919921875,22.0
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,1.37639999389648,1.89447700977325,0.0,36.0,2.55999994277954,2.0,-0.225999996066093,61.7238006591797,15.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,6.0,4.09600019454956,16.7772159576416,3.0,29.0,2.33999991416931,6.0,3.36500000953674,94.7104034423828,21.0
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,12.0,1.67869997024536,2.81803369522095,10.0,53.0,2.45000004768372,19.0,0.966000020503998,124.218597412109,32.0
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,7.0,2.72370004653931,7.41854190826416,3.0,27.0,1.67999994754791,5.0,2.76999998092651,77.7978973388672,19.0
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,3.0,0.847299993038177,0.717917263507843,2.0,27.0,1.57000005245209,7.0,1.65799999237061,48.8867988586426,13.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,5.0,1.09829998016357,1.20626294612885,3.0,19.0,1.78999996185303,7.0,1.59200000762939,53.1162986755371,13.0
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,4.0,0.523899972438812,0.27447122335434,5.0,40.0,2.11999988555908,11.0,1.64499998092651,82.3193969726562,26.0
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,4.0,2.60640001296997,6.79332113265991,7.0,40.0,1.89999997615814,13.0,6.03599977493286,36.2949981689453,29.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,3.0,1.61650002002716,2.61307215690613,2.0,23.0,2.45000004768372,9.0,2.64599990844727,52.4303016662598,11.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,11.0,-0.770600020885468,0.59382438659668,16.0,66.0,3.66000008583069,12.0,7.65399980545044,106.09700012207,28.0
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,4.0,3.51950001716614,12.3868799209595,5.0,38.0,2.23000001907349,6.0,3.32200002670288,88.2409973144531,24.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,0.89980000257492,0.809640049934387,1.0,10.0,1.12999999523163,0.0,0.801999986171722,29.2457008361816,6.0
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,7.0,0.092399999499321,0.00853776000440121,7.0,46.0,1.67999994754791,17.0,1.52100002765656,96.6485977172852,27.0
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,5.0,-0.0520000010728836,0.00270400010049343,6.0,46.0,3.0,8.0,0.96100002527237,97.663200378418,26.0
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,9.0,1.4592000246048,2.12926459312439,7.0,32.0,1.67999994754791,14.0,4.32600021362305,41.8664016723633,18.0
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,7.0,3.78710007667542,14.3421268463135,6.0,41.0,2.23000001907349,6.0,4.20900011062622,88.0281982421875,28.0
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,2.0,-0.372999995946884,0.139128997921944,1.0,33.0,2.45000004768372,9.0,1.21099996566772,68.841796875,21.0
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,3.0,-0.606299996376038,0.367599695920944,3.0,34.0,2.23000001907349,14.0,0.982999980449677,69.1834030151367,20.0
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,-0.402099996805191,0.161684408783913,0.0,22.0,2.00999999046326,11.0,-0.5,32.0351982116699,15.0
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,6.0,0.24609999358654,0.060565210878849,2.0,13.0,1.24000000953674,4.0,-0.741999983787537,15.5367002487183,5.0
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,7.0,2.66939997673035,7.12569618225098,5.0,35.0,2.67000007629395,6.0,1.82099997997284,90.053596496582,22.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,1.85249996185303,3.43175625801086,1.0,23.0,2.67000007629395,13.0,2.57100009918213,61.0769004821777,14.0
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,0.957599997520447,0.916997730731964,0.0,21.0,1.78999996185303,0.0,1.22099995613098,30.2247009277344,9.0
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,6.0,1.94060003757477,3.76592826843262,3.0,32.0,1.78999996185303,9.0,2.59899997711182,49.0110015869141,15.0
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.0,2.3306999206543,5.43216228485107,3.0,30.0,2.23000001907349,10.0,2.20900011062622,66.9095993041992,15.0
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,10.0,3.57340002059937,12.7691879272461,6.0,55.0,3.32999992370605,19.0,4.36899995803833,114.379302978516,28.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,-1.55309998989105,2.4121196269989,0.0,17.0,1.78999996185303,9.0,0.180000007152557,39.6609001159668,9.0
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,8.0,1.78460001945496,3.18479704856873,5.0,40.0,2.33999991416931,7.0,1.98199999332428,82.2531967163086,21.0
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,3.0,2.27290010452271,5.16607427597046,3.0,29.0,2.00999999046326,9.0,2.31100010871887,69.720703125,20.0
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,8.0,-0.740000009536743,0.547599971294403,3.0,25.0,1.57000005245209,14.0,-0.231000006198883,57.7993011474609,15.0
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,3.0,1.60029995441437,2.56096005439758,3.0,39.0,2.33999991416931,11.0,1.88699996471405,106.464797973633,28.0
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,3.0,-1.34529995918274,1.80983209609985,1.0,14.0,1.57000005245209,9.0,-0.958999991416931,31.4822998046875,9.0
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,14.0,0.144099995493889,0.02076480910182,5.0,28.0,1.46000003814697,10.0,0.096000000834465,51.5987014770508,13.0
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,6.0,0.914099991321564,0.835578799247742,1.0,12.0,1.67999994754791,5.0,0.39300000667572,21.6485004425049,5.0
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.0,2.04679989814758,4.18939018249512,5.0,46.0,3.22000002861023,13.0,3.21099996566772,116.319297790527,31.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,10.0,1.70640003681183,2.91180086135864,10.0,46.0,2.23000001907349,19.0,5.99100017547607,48.3504981994629,32.0
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,19.0,1.96410000324249,3.85768890380859,11.0,38.0,1.57000005245209,4.0,2.00699996948242,77.2726974487305,18.0
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,7.0,2.5239999294281,6.37057590484619,9.0,53.0,2.33999991416931,22.0,5.29500007629395,67.4766006469727,39.0
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,8.0,-0.924499988555908,0.854700267314911,7.0,44.0,1.78999996185303,23.0,-0.159999996423721,96.6369018554688,28.0
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,8.0,0.916499972343445,0.839972257614136,4.0,28.0,2.33999991416931,9.0,1.86800003051758,63.097900390625,14.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,5.0,1.17599999904633,1.38297605514526,3.0,22.0,2.00999999046326,7.0,1.19599997997284,52.6820983886719,13.0
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,3.0,-0.419200003147125,0.175728633999825,3.0,25.0,1.46000003814697,2.0,0.017000000923872,23.6714992523193,12.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,1.49279999732971,2.2284517288208,2.0,24.0,2.67000007629395,13.0,1.89400005340576,63.867000579834,14.0
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,5.0,1.15470004081726,1.33333206176758,5.0,37.0,2.33999991416931,7.0,1.23099994659424,79.899299621582,23.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,10.0,1.70640003681183,2.91180086135864,10.0,46.0,2.23000001907349,19.0,5.99100017547607,48.3504981994629,32.0
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,10.0,-0.0895000025629997,0.00801024958491325,7.0,41.0,2.55999994277954,9.0,2.32999992370605,84.361099243164,20.0
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,4.0,2.9186999797821,8.51880931854248,5.0,55.0,3.44000005722046,6.0,4.89300012588501,98.17919921875,23.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,6.0,1.18340003490448,1.40043556690216,3.0,33.0,1.67999994754791,4.0,0.544000029563904,60.3378982543945,16.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,14.0,3.03049993515015,9.18393039703369,9.0,33.0,1.67999994754791,4.0,4.16699981689453,72.6323013305664,13.0
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,10.0,3.18370008468628,10.1359453201294,7.0,54.0,3.44000005722046,18.0,4.5460000038147,111.549301147461,27.0
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,5.0,2.95350003242493,8.72316265106201,5.0,38.0,2.55999994277954,20.0,2.20799994468689,89.5288009643555,23.0
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,17.0,-4.31040000915527,18.5795478820801,14.0,58.0,2.77999997138977,3.0,4.0939998626709,75.2729034423828,24.0
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,7.0,1.38069999217987,1.90633249282837,7.0,39.0,1.78999996185303,12.0,2.46000003814697,79.1855010986328,19.0
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,8.0,2.12649989128113,4.52200222015381,7.0,42.0,2.89000010490417,12.0,2.63499999046326,95.3197021484375,24.0
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.0,1.26979994773865,1.61239206790924,7.0,35.0,1.67999994754791,12.0,2.20700001716614,72.6631011962891,18.0
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,13.0,-0.0271000005304813,0.00073441001586616,7.0,33.0,2.00999999046326,4.0,1.29100000858307,49.7907981872559,12.0
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,4.0,-0.706900000572205,0.499707609415054,7.0,31.0,1.78999996185303,11.0,0.526000022888184,16.86669921875,17.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,1.90939998626709,3.64580845832825,0.0,17.0,1.89999997615814,7.0,1.20200002193451,52.7841987609863,11.0
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.0,2.16599988937378,4.69155597686768,0.0,25.0,1.35000002384186,4.0,0.83899998664856,76.9888000488281,21.0
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,7.0,-0.492300003767014,0.242359295487404,7.0,46.0,2.11999988555908,22.0,-0.727999985218048,102.546501159668,30.0
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,9.0,0.783999979496002,0.6146559715271,9.0,52.0,1.89999997615814,5.0,2.65799999237061,91.6577987670898,25.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,12.0,1.48800003528595,2.21414399147034,4.0,26.0,1.67999994754791,6.0,2.26799988746643,50.0533981323242,11.0
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,3.0,1.30490005016327,1.70276403427124,2.0,34.0,1.78999996185303,9.0,0.728999972343445,53.0139007568359,18.0
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,4.0,-0.840699970722198,0.70677649974823,0.0,4.0,1.01999998092651,4.0,0.0520000010728836,2.88579988479614,3.0
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,5.0,0.80680000782013,0.650926232337952,6.0,42.0,2.23000001907349,13.0,6.89300012588501,46.3053016662598,21.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,8.0,2.28909993171692,5.2399787902832,6.0,29.0,1.01999998092651,4.0,1.46399998664856,70.3099975585938,16.0
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,2.0,-0.790499985218048,0.624890267848969,2.0,22.0,2.00999999046326,9.0,0.80400002002716,47.7925987243652,11.0
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,6.0,-1.40810000896454,1.98274564743042,2.0,14.0,1.46000003814697,0.0,-1.87999999523163,20.5160999298096,5.0
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,2.78430008888245,7.75232648849487,1.0,22.0,2.67000007629395,12.0,3.44000005722046,64.1875991821289,14.0
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,5.0,-1.769700050354,3.13183808326721,8.0,47.0,1.67999994754791,5.0,-0.46000000834465,78.5476989746094,27.0
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,10.0,0.830699980258942,0.690062463283539,10.0,56.0,3.54999995231628,13.0,7.9559998512268,42.6431999206543,35.0
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,5.0,1.26779997348785,1.60731685161591,5.0,44.0,3.10999989509583,10.0,3.66799998283386,95.4693984985352,25.0
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,7.0,5.16009998321533,26.6266326904297,7.0,51.0,3.32999992370605,12.0,6.42500019073486,116.032600402832,31.0
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,3.0,1.49660003185272,2.23981165885925,1.0,20.0,2.00999999046326,13.0,1.35000002384186,62.3646011352539,16.0
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,7.0,3.06769990921021,9.41078281402588,4.0,24.0,1.46000003814697,11.0,4.02799987792969,74.8251037597656,16.0
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,12.0,3.56259989738464,12.6921186447144,5.0,32.0,1.57000005245209,11.0,3.20499992370605,83.4717025756836,19.0
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,2.41560006141663,5.83512353897095,1.0,22.0,2.77999997138977,12.0,3.91799998283386,59.4714012145996,13.0
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,3.0,2.96280002593994,8.77818393707275,2.0,25.0,2.00999999046326,15.0,2.80200004577637,88.0734024047852,20.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,-0.884400010108948,0.782163381576538,0.0,12.0,1.24000000953674,5.0,0.347000002861023,18.7336006164551,6.0
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,10.0,2.36260008811951,5.58187866210938,7.0,47.0,3.22000002861023,9.0,2.67199993133545,101.783798217773,25.0
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,5.0,2.56389999389648,6.57358312606812,3.0,44.0,2.67000007629395,12.0,2.43300008773804,93.1490020751953,22.0
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,18.0,1.00569999217987,1.01143252849579,8.0,37.0,1.67999994754791,10.0,1.07700002193451,69.9196014404297,17.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.0,0.548799991607666,0.301181435585022,2.0,19.0,1.57000005245209,12.0,2.68199992179871,11.273699760437,13.0
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,2.0,2.34859991073608,5.51592206954956,2.0,27.0,2.11999988555908,12.0,2.18799996376038,71.6328964233398,19.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,1.03460001945496,1.07039713859558,4.0,24.0,2.11999988555908,12.0,0.94599997997284,52.4924011230469,14.0
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,4.0,0.97630000114441,0.953161716461182,5.0,49.0,3.0,7.0,3.19700002670288,87.4697036743164,26.0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,7.0,-0.196199998259544,0.0384944416582584,10.0,42.0,2.77999997138977,12.0,3.64599990844727,73.9672012329102,20.0
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.0,1.78069996833801,3.17089247703552,1.0,21.0,2.45000004768372,6.0,3.44199991226196,44.0035018920898,9.0
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,12.0,3.20600008964539,10.2784357070923,8.0,40.0,2.00999999046326,11.0,3.19300007820129,99.8277969360352,24.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,2.68379998207092,7.20278263092041,0.0,13.0,1.46000003814697,7.0,3.61999988555908,56.1422996520996,12.0
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,12.0,1.0974999666214,1.20450627803802,11.0,48.0,2.89000010490417,15.0,7.46600008010864,95.372200012207,26.0
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,10.0,1.31169998645782,1.72055685520172,6.0,41.0,3.0,11.0,2.8840000629425,86.7435989379883,21.0
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,4.0,1.21010005474091,1.46434199810028,6.0,49.0,3.10999989509583,19.0,1.99100005626678,114.407402038574,29.0
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,10.0,1.38269996643066,1.91185927391052,7.0,41.0,2.67000007629395,9.0,2.08100008964539,82.6396026611328,19.0
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,13.0,2.87529993057251,8.26735019683838,5.0,20.0,0.910000026226044,5.0,2.26600003242493,58.2458992004395,12.0
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,6.0,3.34669995307922,11.2004013061523,7.0,47.0,3.10999989509583,13.0,4.00799989700317,118.564903259277,31.0
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,6.0,1.11790001392365,1.24970042705536,3.0,34.0,2.00999999046326,15.0,2.11100006103516,82.7414016723633,22.0
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,9.0,2.0171000957489,4.06869220733643,7.0,40.0,2.00999999046326,11.0,3.07500004768372,81.5680999755859,19.0
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,8.0,2.14450001716614,4.59888029098511,5.0,29.0,2.11999988555908,6.0,3.66199994087219,72.3348007202148,14.0
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,3.0,0.391799986362457,0.153507232666016,2.0,29.0,2.33999991416931,12.0,3.7739999294281,42.0199012756348,17.0
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,2.0,-0.600399971008301,0.360480159521103,4.0,50.0,2.77999997138977,10.0,1.85500001907349,96.1724014282227,29.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,-0.993799984455109,0.987638413906097,0.0,34.0,2.55999994277954,4.0,2.5699999332428,54.1688003540039,16.0
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,8.0,2.53690004348755,6.43586158752441,5.0,38.0,2.77999997138977,6.0,2.63299989700317,100.894401550293,23.0
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,14.0,0.470899999141693,0.221746817231178,6.0,27.0,1.46000003814697,10.0,0.0430000014603138,49.6941986083984,13.0
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,20.0,-3.40750002861023,11.6110563278198,15.0,51.0,2.55999994277954,4.0,4.69399976730347,61.4561996459961,19.0
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,4.0,3.76399993896484,14.1676959991455,5.0,46.0,3.22000002861023,4.0,2.9449999332428,86.4591979980469,23.0
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,10.0,0.368099987506866,0.135497614741325,10.0,47.0,2.67000007629395,14.0,3.58299994468689,95.7761993408203,28.0
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,7.0,0.809000015258789,0.654480993747711,8.0,42.0,1.78999996185303,23.0,0.513000011444092,98.4304962158203,28.0
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,7.0,-0.258599996566772,0.0668739601969719,6.0,45.0,1.67999994754791,19.0,0.580999970436096,91.4300994873047,27.0
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,4.0,0.353899985551834,0.125245213508606,3.0,28.0,2.55999994277954,11.0,1.15299999713898,65.427001953125,15.0
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,3.0,2.90359997749329,8.43089294433594,3.0,42.0,3.0,6.0,2.32299995422363,95.2941970825195,26.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,3.0,1.04019999504089,1.08201599121094,6.0,35.0,2.11999988555908,17.0,2.47099995613098,50.7649993896484,25.0
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,5.0,1.60689997673035,2.58212757110596,3.0,18.0,1.46000003814697,7.0,1.47000002861023,53.8456993103027,14.0
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,4.0,-1.75929999351501,3.09513640403748,2.0,20.0,1.46000003814697,7.0,-0.178000003099442,36.4584999084473,12.0
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,2.0,-0.228699997067451,0.0523036904633045,1.0,17.0,1.89999997615814,10.0,0.497000008821487,40.5047988891602,10.0
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,5.0,1.00969994068146,1.01949405670166,8.0,40.0,1.89999997615814,13.0,4.80200004577637,45.0452995300293,25.0
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,5.0,0.309899985790253,0.0960380136966705,3.0,20.0,1.35000002384186,8.0,0.727999985218048,52.4916000366211,15.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.575399994850159,0.33108514547348,0.0,14.0,1.89999997615814,7.0,0.901000022888184,39.2218017578125,8.0
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,6.0,3.35560011863708,11.2600517272949,0.0,6.0,1.24000000953674,2.0,4.80999994277954,59.7634010314941,5.0
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,5.0,1.3128000497818,1.72344386577606,4.0,29.0,2.45000004768372,6.0,1.34399998188019,58.9953002929688,16.0
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,3.0,-3.39549994468689,11.5294198989868,1.0,55.0,2.77999997138977,15.0,0.987999975681305,87.268798828125,35.0
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,6.0,0.24549999833107,0.0602702498435974,2.0,13.0,1.24000000953674,4.0,-0.837999999523163,15.0614004135132,5.0
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,12.0,0.376700013875961,0.141902893781662,7.0,31.0,2.11999988555908,3.0,2.28800010681152,52.271598815918,11.0
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,7.0,1.12249994277954,1.2600063085556,6.0,39.0,1.78999996185303,13.0,5.04899978637695,45.494800567627,23.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,5.0,4.80690002441406,23.1062870025635,3.0,28.0,2.45000004768372,6.0,4.05600023269653,93.4157028198242,20.0
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,3.0,-0.758099973201752,0.574715614318848,1.0,28.0,1.89999997615814,13.0,0.444000005722046,62.8418006896973,17.0
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,4.0,3.67880010604858,13.5335693359375,7.0,52.0,3.66000008583069,13.0,4.44899988174438,113.098602294922,28.0
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,5.0,0.995999991893768,0.992016017436981,2.0,25.0,1.89999997615814,8.0,1.87199997901917,54.2915000915527,15.0
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,7.0,0.29449999332428,0.0867302492260933,4.0,39.0,1.57000005245209,16.0,1.09300005435944,85.3779983520508,24.0
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,6.0,0.328500002622604,0.107912249863148,4.0,25.0,2.23000001907349,10.0,1.37000000476837,51.1553993225098,13.0
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,5.0,3.29780006408691,10.8754844665527,0.0,5.0,1.12999999523163,0.0,2.72699999809265,22.2140007019043,4.0
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,6.0,1.98919999599457,3.95691657066345,3.0,27.0,1.89999997615814,10.0,2.04200005531311,57.8689002990723,16.0
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,13.0,0.920199990272522,0.846768021583557,8.0,32.0,1.78999996185303,3.0,2.62700009346008,60.9308013916016,12.0
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,2.0,1.23249995708466,1.51905620098114,1.0,28.0,2.11999988555908,8.0,0.736999988555908,62.2831001281738,20.0
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,10.0,-0.0861999988555908,0.0074304398149252,3.0,20.0,1.24000000953674,6.0,0.314999997615814,41.1959991455078,9.0
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,11.0,-0.986199975013733,0.972590446472168,5.0,20.0,1.35000002384186,3.0,-3.09400010108948,39.0512008666992,10.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,5.0,1.73619997501373,3.01439046859741,2.0,26.0,2.45000004768372,14.0,2.29200005531311,63.7247009277344,16.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,1.77209997177124,3.14033842086792,0.0,12.0,2.00999999046326,6.0,1.60399997234344,35.6720008850098,7.0
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,7.0,0.873000025749207,0.762129008769989,4.0,67.0,3.76999998092651,3.0,8.26299953460693,102.640800476074,30.0
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,7.0,1.35889995098114,1.84660923480988,8.0,49.0,2.67000007629395,11.0,1.91199994087219,109.198997497559,29.0
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,12.0,1.23819994926453,1.5331392288208,4.0,20.0,1.01999998092651,4.0,0.52700001001358,47.5918006896973,11.0
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,7.0,0.604600012302399,0.365541160106659,6.0,41.0,2.23000001907349,11.0,3.83299994468689,78.2163009643555,22.0
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,7.0,1.56050002574921,2.4351601600647,8.0,36.0,1.57000005245209,13.0,4.8289999961853,43.6666984558105,23.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,1.54589998722076,2.38980674743652,0.0,23.0,2.33999991416931,7.0,1.5,47.3516006469727,10.0
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,5.0,3.01099991798401,9.06612110137939,0.0,5.0,1.12999999523163,0.0,2.58999991416931,17.5790004730225,4.0
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,2.0,0.889299988746643,0.790854513645172,3.0,34.0,2.77999997138977,6.0,0.651000022888184,97.0450973510742,24.0
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,1.72500002384186,2.97562503814697,2.0,30.0,2.33999991416931,6.0,1.12199997901917,66.5615997314453,17.0
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,2.0,-1.26279997825623,1.5946638584137,3.0,48.0,2.77999997138977,10.0,1.65400004386902,92.1615982055664,30.0
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.0,2.61719989776611,6.84973573684692,2.0,37.0,3.10999989509583,10.0,2.10599994659424,89.7050018310547,21.0
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,6.0,-0.797699987888336,0.636325299739838,4.0,27.0,2.00999999046326,12.0,2.06599998474121,54.3664016723633,15.0
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,7.0,0.958400011062622,0.918530583381653,5.0,26.0,1.46000003814697,14.0,3.48000001907349,33.2788009643555,16.0
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,7.0,2.28889989852905,5.23906326293945,7.0,38.0,2.23000001907349,14.0,2.96799993515015,90.2190017700195,26.0
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.0,2.50939989089966,6.29708814620972,4.0,24.0,1.67999994754791,12.0,2.83200001716614,71.3572006225586,18.0
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,4.0,-0.604300022125244,0.365178495645523,2.0,22.0,2.00999999046326,7.0,-0.794000029563904,46.2379989624023,11.0
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,2.0,1.63339996337891,2.66799545288086,4.0,31.0,2.89000010490417,13.0,2.52900004386902,74.8595962524414,19.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,2.0,-0.154499992728233,0.023870250210166,1.0,19.0,1.78999996185303,10.0,1.76499998569489,12.6099996566772,11.0
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,10.0,2.86400008201599,8.20249557495117,7.0,36.0,1.78999996185303,10.0,3.35899996757507,92.7779998779297,22.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,4.0,0.655900001525879,0.430204808712006,2.0,19.0,2.00999999046326,10.0,0.58899998664856,43.3296012878418,11.0
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,10.0,1.38370001316071,1.91462564468384,9.0,46.0,2.33999991416931,14.0,4.35500001907349,95.885597229004,22.0
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.0,0.662400007247925,0.43877375125885,4.0,35.0,2.00999999046326,11.0,0.416999995708466,65.9386978149414,17.0
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,23.0,-6.03840017318726,36.4622764587402,20.0,76.0,3.44000005722046,3.0,7.50799989700317,92.7425003051758,30.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.0,0.0841000005602837,0.0070728100836277,1.0,18.0,1.46000003814697,8.0,0.834999978542328,55.7243003845215,10.0
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,4.0,-0.300300002098083,0.0901800915598869,2.0,31.0,1.89999997615814,3.0,1.00399994850159,56.019401550293,14.0
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,6.0,5.22319984436035,27.2818183898926,8.0,49.0,3.0,13.0,6.21500015258789,138.95979309082,32.0
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,4.0,-0.171800002455711,0.0295152403414249,4.0,27.0,1.57000005245209,7.0,2.48499989509583,34.1375007629395,18.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,5.35629987716675,28.6899490356445,0.0,22.0,1.35000002384186,0.0,5.97900009155273,88.0130996704102,25.0
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,9.0,2.35870003700256,5.56346559524536,7.0,40.0,1.89999997615814,8.0,2.69199991226196,86.383903503418,21.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.0,2.55640006065369,6.53518104553223,0.0,14.0,1.67999994754791,10.0,2.40599989891052,59.7775993347168,14.0
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,14.0,2.17689990997314,4.73889350891113,5.0,32.0,1.89999997615814,6.0,2.37199997901917,59.0262985229492,13.0
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,3.0,3.13540005683899,9.83073329925537,4.0,37.0,2.55999994277954,6.0,4.83199977874756,14.6127996444702,24.0
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,4.24259996414185,17.9996547698975,0.0,24.0,1.67999994754791,2.0,4.35500001907349,78.1775970458984,20.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,5.0,3.94350004196167,15.5511922836304,2.0,20.0,1.67999994754791,11.0,2.41400003433228,69.4048004150391,17.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,-1.05820000171661,1.11978721618652,0.0,17.0,2.00999999046326,2.0,0.9200000166893,23.17919921875,7.0
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,2.0,0.430400013923645,0.185244157910347,3.0,34.0,2.77999997138977,6.0,0.189999997615814,92.4567031860352,24.0
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,9.0,0.0899000018835068,0.00808200985193253,8.0,41.0,2.23000001907349,7.0,3.51600003242493,95.2766036987305,24.0
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,8.0,0.870299994945526,0.757422089576721,8.0,47.0,3.0,28.0,1.44400000572205,116.773002624512,32.0
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,8.0,2.19510006904602,4.81846380233765,4.0,42.0,2.45000004768372,10.0,2.9449999332428,91.869499206543,22.0
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,2.0,0.310000002384186,0.096100002527237,1.0,16.0,1.35000002384186,10.0,-1.02900004386902,52.5013008117676,13.0
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,5.0,3.23449993133545,10.4619903564453,2.0,24.0,1.67999994754791,5.0,2.26799988746643,68.1818008422852,17.0
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,3.0,2.95819997787476,8.75094699859619,4.0,51.0,3.54999995231628,7.0,5.3899998664856,102.402496337891,24.0
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,3.0,-0.686900019645691,0.471831619739532,7.0,53.0,2.77999997138977,35.0,8.08500003814697,24.1284008026123,39.0
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,7.0,0.125900000333786,0.0158508103340864,6.0,41.0,2.33999991416931,6.0,2.53800010681152,82.8873977661133,21.0
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,4.0,2.56960010528564,6.60284423828125,1.0,25.0,2.33999991416931,7.0,3.08400011062622,55.1842002868652,12.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,5.0,1.53540003299713,2.35745310783386,6.0,30.0,2.33999991416931,12.0,1.79200005531311,61.0800018310547,16.0
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,5.0,1.46700000762939,2.15208911895752,3.0,19.0,1.67999994754791,7.0,2.16899991035461,57.8325004577637,14.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,7.0,-0.369500011205673,0.136530250310898,2.0,20.0,1.78999996185303,0.0,0.637000024318695,32.1301002502441,6.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,6.0,0.825600028038025,0.681615352630615,3.0,22.0,2.00999999046326,7.0,1.54100000858307,53.0596008300781,13.0
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,5.0,1.31060004234314,1.71767234802246,2.0,31.0,2.33999991416931,11.0,2.06800007820129,63.7770004272461,17.0
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,6.0,1.84070003032684,3.38817644119263,4.0,35.0,3.0,6.0,2.65599989891052,81.9279022216797,19.0
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,4.0,0.521200001239777,0.271649450063705,2.0,23.0,2.33999991416931,6.0,1.56599998474121,48.119800567627,10.0
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,24.0,7.00880002975464,49.1232757568359,10.0,75.0,4.65000009536743,21.0,9.92399978637695,151.312805175781,33.0
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,-0.391999989748001,0.153663992881775,0.0,17.0,1.67999994754791,12.0,-0.0860000029206276,45.9813995361328,13.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.0,1.20679998397827,1.4563661813736,2.0,19.0,1.78999996185303,10.0,1.74300003051758,53.0308990478516,13.0
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,8.0,-0.866299986839294,0.750475704669952,6.0,49.0,2.77999997138977,8.0,3.97699999809265,86.5752029418945,23.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,0.0912000015377998,0.00831743981689215,0.0,12.0,1.46000003814697,8.0,0.88400000333786,27.1212005615234,8.0
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,3.0,1.28649997711182,1.65508222579956,2.0,34.0,2.77999997138977,11.0,3.07800006866455,43.2781982421875,17.0
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,3.0,1.03419995307922,1.06956958770752,3.0,33.0,1.89999997615814,10.0,1.35099995136261,72.2846984863281,21.0
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,3.0,0.288500010967255,0.0832322463393211,5.0,43.0,2.33999991416931,6.0,1.83299994468689,87.2169036865234,24.0
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,8.0,2.36890006065369,5.61168718338013,5.0,38.0,2.77999997138977,6.0,2.28099989891052,95.258399963379,23.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.0,1.04059994220734,1.08284831047058,7.0,38.0,2.55999994277954,9.0,2.22199988365173,77.7130966186523,18.0
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.0,1.93630003929138,3.74925780296326,1.0,29.0,2.33999991416931,11.0,1.30099999904633,72.9450988769531,20.0
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,4.0327000617981,16.2626686096191,0.0,22.0,1.78999996185303,2.0,3.54999995231628,75.8010025024414,19.0
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,6.0,1.19430005550385,1.42635250091553,3.0,22.0,1.89999997615814,7.0,2.11800003051758,57.7757987976074,14.0
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,8.0,1.1055999994278,1.22235131263733,3.0,14.0,1.01999998092651,6.0,1.44000005722046,34.782600402832,7.0
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,3.0,-2.47729992866516,6.1370153427124,13.0,147.0,4.76000022888184,6.0,1.62100005149841,239.149795532227,69.0
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,6.0,-1.18079996109009,1.39428865909576,8.0,35.0,2.33999991416931,12.0,1.22899997234344,64.8467025756836,18.0
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,2.0,-1.90100002288818,3.61380100250244,1.0,26.0,1.67999994754791,6.0,-0.363000005483627,43.7458000183105,15.0
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,2.0,-2.57340002059937,6.62238740921021,9.0,123.0,4.98000001907349,3.0,5.63000011444092,182.957992553711,57.0
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,6.0,1.31610000133514,1.73211920261383,6.0,49.0,3.44000005722046,13.0,6.64499998092651,48.3031997680664,28.0
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,2.0,1.97990000247955,3.92000389099121,0.0,13.0,1.89999997615814,8.0,1.61099994182587,45.36669921875,10.0
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,3.06080007553101,9.36849689483643,0.0,26.0,2.11999988555908,2.0,4.1560001373291,78.0286026000977,21.0
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,2.60170006752014,6.76884269714355,0.0,21.0,2.00999999046326,10.0,0.592999994754791,66.8199996948242,17.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,2.02480006217957,4.09981489181519,0.0,5.0,1.24000000953674,0.0,2.75,26.9811992645264,3.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,4.0,0.658900022506714,0.434149205684662,2.0,30.0,1.67999994754791,7.0,2.18400001525879,54.185001373291,14.0
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,5.0,3.07229995727539,9.43902683258057,5.0,36.0,2.67000007629395,7.0,3.38199996948242,97.2703018188477,22.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,2.33809995651245,5.46671152114868,0.0,27.0,2.00999999046326,2.0,3.00500011444092,76.1249008178711,23.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,7.0,-0.369500011205673,0.136530250310898,2.0,20.0,1.78999996185303,0.0,0.637000024318695,32.1301002502441,6.0
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.0,-0.301899999380112,0.0911436080932617,3.0,29.0,2.11999988555908,3.0,1.94799995422363,46.2974014282227,12.0
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,6.0,-0.318899989128113,0.101697206497192,8.0,52.0,2.77999997138977,11.0,3.57299995422363,93.6939010620117,25.0
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,9.0,0.223800003528595,0.0500864386558533,9.0,49.0,2.67000007629395,8.0,4.64900016784668,95.9421997070312,23.0
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,7.0,1.23039996623993,1.51388418674469,7.0,50.0,3.0,7.0,2.72300004959106,92.5934982299805,25.0
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,9.0,3.01180005073547,9.07093906402588,6.0,38.0,2.11999988555908,16.0,3.89599990844727,92.9802017211914,23.0
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,8.0,0.437799990177155,0.191668838262558,7.0,42.0,2.67000007629395,17.0,4.57600021362305,35.9766006469727,27.0
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,6.0,1.85370004177094,3.43620371818542,3.0,40.0,3.0,13.0,2.55100011825562,98.2141036987305,22.0
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,5.0,2.5715000629425,6.61261224746704,8.0,65.0,3.99000000953674,15.0,3.85999989509583,141.991592407227,36.0
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,7.0,2.65409994125366,7.04424667358398,5.0,31.0,1.89999997615814,11.0,3.17499995231628,77.7763977050781,16.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.0,-0.346500009298325,0.120062246918678,1.0,11.0,1.78999996185303,7.0,1.057000041008,7.91300010681152,7.0
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,3.03819990158081,9.23065948486328,0.0,23.0,1.67999994754791,2.0,3.03200006484985,73.127197265625,21.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,1.94889998435974,3.79821109771729,0.0,24.0,2.33999991416931,4.0,1.98199999332428,42.6464004516602,10.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,2.0,-0.291900008916855,0.0852056071162224,1.0,18.0,2.00999999046326,8.0,0.564000010490417,41.1491012573242,9.0
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,16.0,1.00870001316071,1.01747572422028,9.0,34.0,1.46000003814697,4.0,0.861000001430511,69.2175979614258,15.0
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,4.0,3.89560008049011,15.1756992340088,13.0,93.0,4.53999996185303,20.0,2.77600002288818,219.49870300293,54.0
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,11.0,-2.27539992332458,5.17744493484497,4.0,23.0,1.35000002384186,3.0,-3.4210000038147,30.2665996551514,10.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.0,2.18950009346008,4.79391002655029,0.0,27.0,2.00999999046326,0.0,3.62100005149841,72.0134963989258,24.0
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,0.524800002574921,0.275415033102036,0.0,18.0,2.23000001907349,11.0,0.582000017166138,48.4634017944336,12.0
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,15.0,0.671299993991852,0.450643688440323,11.0,58.0,3.0,11.0,4.70800018310547,106.582000732422,27.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,12.0,-1.27579998970032,1.62766563892365,13.0,54.0,3.0,8.0,3.28099989891052,93.1712036132812,25.0
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,4.0,3.57159996032715,12.756326675415,6.0,48.0,3.22000002861023,4.0,3.71399998664856,88.9957962036133,23.0
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,8.0,2.3024001121521,5.3010458946228,6.0,36.0,1.24000000953674,3.0,3.22199988365173,92.5983963012695,22.0
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,17.0,1.50629997253418,2.26893973350525,10.0,47.0,2.00999999046326,10.0,3.31399989128113,106.682998657227,23.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,4.0,1.68799996376038,2.84934401512146,0.0,6.0,1.46000003814697,2.0,1.93299996852875,20.460599899292,3.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,5.84999990463257,34.2224998474121,0.0,22.0,1.24000000953674,0.0,6.35799980163574,92.3588027954102,26.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,0.0366000011563301,0.00133956002537161,12.0,44.0,2.23000001907349,1.0,5.35799980163574,79.6408996582031,16.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,0.862399995326996,0.743733763694763,3.0,15.0,1.78999996185303,5.0,0.955999970436096,26.3542995452881,6.0
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,4.0,-0.89740002155304,0.805326759815216,1.0,10.0,1.46000003814697,0.0,-1.20799994468689,14.5536003112793,3.0
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,3.0,0.0623000003397465,0.00388129008933902,3.0,40.0,2.67000007629395,18.0,1.49199998378754,87.6526031494141,25.0
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,3.0,-1.19599997997284,1.43041598796844,2.0,40.0,2.11999988555908,7.0,0.925999999046326,58.717098236084,19.0
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,8.0,-0.025900000706315,0.000670809997245669,6.0,41.0,2.55999994277954,6.0,2.38000011444092,82.5363006591797,21.0
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,5.0,0.643100023269653,0.413577616214752,4.0,30.0,2.23000001907349,11.0,2.27300000190735,61.6697998046875,15.0
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,4.0,1.65910005569458,2.75261282920837,2.0,30.0,2.67000007629395,12.0,1.20799994468689,78.603401184082,21.0
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,5.0,0.302700012922287,0.0916272923350334,1.0,8.0,1.35000002384186,3.0,0.157000005245209,17.396900177002,4.0
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,6.0,2.25,5.0625,3.0,30.0,1.89999997615814,18.0,2.23600006103516,86.7166976928711,25.0
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,8.0,-0.225199997425079,0.0507150404155254,2.0,12.0,1.46000003814697,8.0,-0.416000008583069,24.6070003509521,7.0
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,3.0,3.6175000667572,13.0863065719604,5.0,44.0,3.0,16.0,4.46199989318848,145.755401611328,32.0
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,8.0,2.17580008506775,4.73410558700562,6.0,52.0,3.10999989509583,13.0,3.79299998283386,106.650802612305,27.0
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,3.0,-0.235300004482269,0.0553660914301872,7.0,62.0,2.77999997138977,40.0,1.88900005817413,156.334106445312,46.0
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.0,-1.59990000724792,2.55967998504639,2.0,23.0,1.78999996185303,3.0,-0.790000021457672,35.9198989868164,14.0
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,9.0,-0.354999989271164,0.126025006175041,6.0,44.0,3.0,14.0,1.88100004196167,96.2557983398438,24.0
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,9.0,1.77909994125366,3.16519689559937,8.0,41.0,2.77999997138977,14.0,2.7039999961853,92.1886978149414,23.0
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,4.0,0.950999975204468,0.904401004314423,4.0,41.0,2.67000007629395,14.0,2.56900000572205,80.5294036865234,22.0
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,7.0,0.602699995040894,0.363247275352478,7.0,48.0,1.67999994754791,16.0,2.52099990844727,93.6532974243164,29.0
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.0,1.14359998703003,1.30782091617584,2.0,20.0,1.89999997615814,8.0,2.45000004768372,53.6752014160156,12.0
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,9.0,3.15240001678467,9.93762588500977,3.0,25.0,2.11999988555908,10.0,2.33800005912781,68.4308013916016,16.0
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,5.0,1.34560000896454,1.81063938140869,4.0,31.0,2.45000004768372,9.0,2.0239999294281,83.8023986816406,20.0
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.0,3.95779991149902,15.6641807556152,2.0,27.0,2.00999999046326,7.0,4.57499980926514,95.5805969238281,22.0
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,0.567499995231628,0.322056263685226,0.0,3.0,1.46000003814697,1.0,-0.35699999332428,7.0145001411438,1.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,13.0,3.01279997825623,9.07696342468262,8.0,30.0,1.57000005245209,4.0,3.80900001525879,67.4418029785156,12.0
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,7.0,2.53629994392395,6.43281745910645,7.0,37.0,1.78999996185303,13.0,4.17199993133545,44.2360992431641,23.0
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,7.0,0.120399996638298,0.0144961597397923,2.0,15.0,1.12999999523163,4.0,-0.545000016689301,29.9951992034912,6.0
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,-0.613099992275238,0.375891596078873,1.0,22.0,1.46000003814697,9.0,2.08200001716614,35.2267990112305,13.0
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,11.0,3.98539996147156,15.8834133148193,8.0,34.0,1.89999997615814,6.0,4.23000001907349,92.4509963989258,18.0
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,2.0,-0.017000000923872,0.000288999988697469,0.0,24.0,2.33999991416931,20.0,1.3400000333786,54.2957992553711,22.0
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,5.0,-2.40560007095337,5.78691148757935,0.0,5.0,0.910000026226044,5.0,-0.152999997138977,1.44289994239807,4.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.840300023555756,0.706104099750519,0.0,13.0,2.00999999046326,7.0,0.94599997997284,32.5612983703613,7.0
+InChI%3D1S%2FCBrN%2Fc2-1-3,3.0,0.729499995708466,0.532170236110687,0.0,3.0,1.35000002384186,2.0,0.602999985218048,15.3908004760742,2.0
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,9.0,1.61039996147156,2.59338808059692,10.0,43.0,2.11999988555908,19.0,5.46500015258789,43.6910018920898,31.0
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,5.0,0.990599989891052,0.981288373470306,7.0,43.0,3.22000002861023,14.0,2.64100003242493,104.525802612305,26.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,7.0,1.53629994392395,2.36021757125854,9.0,43.0,3.10999989509583,12.0,3.38800001144409,91.9810028076172,24.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.0,1.51470005512238,2.2943160533905,1.0,18.0,2.33999991416931,6.0,2.93799996376038,40.0862007141113,8.0
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.0,-2.66849994659424,7.12089204788208,0.0,49.0,2.89000010490417,11.0,3.23600006103516,78.5240020751953,24.0
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,6.0,3.22140002250671,10.3774175643921,4.0,45.0,3.22000002861023,17.0,3.0550000667572,100.993698120117,23.0
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,8.0,2.30010008811951,5.29046010971069,7.0,42.0,1.89999997615814,11.0,3.07100009918213,91.394302368164,27.0
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,7.0,2.26399993896484,5.12569618225098,9.0,62.0,3.32999992370605,9.0,3.57399988174438,128.083099365234,33.0
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,8.0,2.63299989700317,6.93268918991089,4.0,33.0,1.67999994754791,13.0,1.62600004673004,70.0252990722656,20.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,7.0,0.222499996423721,0.0495062507688999,1.0,17.0,2.00999999046326,2.0,0.763000011444092,27.1746006011963,6.0
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,4.0,0.739300012588501,0.546564519405365,2.0,32.0,1.67999994754791,4.0,1.3860000371933,58.6533012390137,14.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,-2.92689990997314,8.56674385070801,1.0,34.0,2.33999991416931,11.0,0.0280000008642673,26.5088005065918,24.0
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,2.0,0.467200011014938,0.218275845050812,3.0,23.0,1.46000003814697,15.0,2.32500004768372,19.7500991821289,16.0
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,15.0,0.898800015449524,0.807841420173645,8.0,38.0,2.00999999046326,3.0,3.22099995613098,70.0996017456055,14.0
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,3.0,0.906199991703033,0.821198463439941,3.0,35.0,2.45000004768372,23.0,1.35500001907349,90.6166000366211,25.0
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,12.0,1.04579997062683,1.09369766712189,5.0,24.0,1.24000000953674,4.0,1.48300004005432,55.2911987304688,11.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.351799994707108,0.123763240873814,0.0,12.0,1.46000003814697,3.0,0.122000001370907,26.6289005279541,6.0
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,9.0,1.04729998111725,1.09683728218079,6.0,30.0,2.00999999046326,7.0,1.66700005531311,58.7990989685059,15.0
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,26.0,-2.28920006752014,5.24043655395508,19.0,68.0,3.44000005722046,3.0,7.35599994659424,92.5029983520508,25.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.0,3.67490005493164,13.5048904418945,1.0,14.0,1.24000000953674,9.0,3.16300010681152,30.9638004302979,14.0
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,5.0,2.09640002250671,4.39489316940308,4.0,36.0,2.45000004768372,8.0,2.98200011253357,91.6961975097656,23.0
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,5.0,2.91799998283386,8.514723777771,3.0,23.0,1.89999997615814,6.0,3.40700006484985,71.6529998779297,17.0
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,10.0,1.41159999370575,1.99261450767517,7.0,41.0,2.23000001907349,11.0,2.33400011062622,84.7276992797852,19.0
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,11.0,3.5731999874115,12.7677583694458,10.0,57.0,3.32999992370605,13.0,4.08099985122681,137.883895874023,37.0
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,4.0,3.1421000957489,9.87279224395752,7.0,55.0,3.54999995231628,6.0,4.75299978256226,103.717498779297,27.0
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,5.0,0.984600007534027,0.969437181949615,4.0,37.0,2.33999991416931,16.0,0.953000009059906,93.0679016113281,24.0
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,4.0,0.967999994754791,0.937023997306824,3.0,24.0,2.11999988555908,11.0,0.728999972343445,58.4878005981445,14.0
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,6.0,1.82410001754761,3.32734084129333,2.0,24.0,1.89999997615814,10.0,2.31599998474121,62.086799621582,14.0
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,0.375900000333786,0.141300812363625,3.0,32.0,2.67000007629395,13.0,1.06400001049042,72.0883026123047,19.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,9.0,1.62609994411469,2.64420127868652,7.0,38.0,2.55999994277954,9.0,2.18099999427795,77.1585006713867,18.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,4.0,-0.560000002384186,0.31360000371933,3.0,28.0,2.11999988555908,11.0,0.867999970912933,58.6713981628418,14.0
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,7.0,0.898899972438812,0.808021187782288,1.0,11.0,1.35000002384186,3.0,0.772000014781952,27.6229991912842,6.0
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,12.0,2.86739993095398,8.22198295593262,7.0,34.0,1.89999997615814,13.0,3.48799991607666,84.4343032836914,20.0
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,7.0,-0.912899971008301,0.833386421203613,6.0,46.0,1.35000002384186,10.0,0.615000009536743,84.5046997070312,26.0
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,15.0,-0.069300003349781,0.004802490118891,8.0,39.0,2.23000001907349,6.0,-0.0930000022053719,77.7021026611328,21.0
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,13.0,-1.25660002231598,1.57904350757599,8.0,35.0,2.23000001907349,0.0,1.39100003242493,50.2545013427734,12.0
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,2.0,-1.67079997062683,2.79157257080078,3.0,103.0,3.88000011444092,8.0,2.33299994468689,180.300003051758,53.0
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,16.0,3.40000009536743,11.5600004196167,14.0,86.0,4.53999996185303,10.0,10.8859996795654,138.708999633789,35.0
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,9.0,2.46679997444153,6.08510208129883,7.0,39.0,1.46000003814697,5.0,2.89400005340576,76.4418029785156,18.0
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,0.797599971294403,0.636165738105774,0.0,15.0,2.00999999046326,11.0,0.574999988079071,39.7487983703613,12.0
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,2.47140002250671,6.10781812667847,1.0,25.0,1.67999994754791,10.0,1.7940000295639,68.2593994140625,17.0
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,8.0,1.8264000415802,3.33573698997498,4.0,42.0,2.55999994277954,10.0,2.36800003051758,87.1532974243164,21.0
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.0,2.53099989891052,6.40596103668213,2.0,29.0,2.33999991416931,10.0,2.32599997520447,58.3736991882324,14.0
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,10.0,3.35470008850098,11.2540121078491,8.0,52.0,3.66000008583069,13.0,3.33999991416931,129.120407104492,32.0
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,7.0,-0.504700005054474,0.254722088575363,2.0,13.0,1.12999999523163,4.0,-0.551999986171722,24.5312995910645,6.0
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,10.0,2.68889999389648,7.23018312454224,8.0,37.0,2.11999988555908,10.0,4.86399984359741,92.0572967529297,18.0
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,10.0,-1.36829996109009,1.8722448348999,4.0,18.0,1.01999998092651,4.0,-2.67899990081787,30.781099319458,9.0
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,4.0,1.63779997825623,2.68238878250122,1.0,26.0,2.33999991416931,8.0,2.21499991416931,52.0735015869141,12.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.0,-1.54639995098114,2.391352891922,1.0,18.0,1.57000005245209,11.0,1.48099994659424,11.3299999237061,11.0
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,4.0,2.25780010223389,5.09766101837158,3.0,26.0,2.11999988555908,16.0,1.17200005054474,79.9912033081055,19.0
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,,,0.0,43.0,3.32999992370605,6.0,12.1859998703003,,18.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,2.0,2.51659989356995,6.33327579498291,4.0,46.0,3.22000002861023,6.0,3.56800007820129,83.3276977539062,22.0
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,12.0,3.15580010414124,9.95907402038574,5.0,24.0,1.46000003814697,3.0,1.54799997806549,69.2407989501953,11.0
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,5.0,1.8555999994278,3.44325137138367,3.0,34.0,2.33999991416931,11.0,2.0460000038147,67.7108001708984,16.0
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,2.0,-1.03629994392395,1.07391774654388,2.0,19.0,1.57000005245209,13.0,1.31900000572205,14.3271999359131,13.0
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,6.0,2.0929000377655,4.38023042678833,6.0,37.0,2.45000004768372,6.0,1.74500000476837,83.6129989624023,20.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,1.00199997425079,1.00400400161743,0.0,6.0,1.57000005245209,2.0,1.54900002479553,14.7774000167847,2.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,3.0,-0.0465999990701675,0.00217155995778739,1.0,20.0,2.23000001907349,13.0,4.55900001525879,2.88579988479614,14.0
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,4.0,0.516099989414215,0.266359210014343,3.0,24.0,1.78999996185303,14.0,3.0,18.7709999084473,16.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,3.61560010910034,13.0725631713867,0.0,12.0,1.46000003814697,6.0,4.27799987792969,59.2529983520508,12.0
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,7.0,1.66499996185303,2.77222490310669,10.0,43.0,1.35000002384186,24.0,0.97000002861023,95.3277969360352,32.0
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,7.0,3.92319989204407,15.3914985656738,8.0,50.0,3.10999989509583,13.0,4.05800008773804,119.27449798584,33.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,2.14079999923706,4.58302450180054,0.0,12.0,1.89999997615814,6.0,1.97000002861023,40.3881988525391,8.0
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,6.0,1.56299996376038,2.44296908378601,3.0,22.0,1.78999996185303,7.0,2.6949999332428,62.492000579834,15.0
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,8.0,1.98339998722076,3.9338755607605,7.0,43.0,2.77999997138977,18.0,2.60599994659424,106.148002624512,28.0
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,-2.24029994010925,5.01894426345825,0.0,20.0,2.00999999046326,0.0,1.26199996471405,22.17799949646,7.0
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,6.0,-0.723200023174286,0.52301824092865,3.0,24.0,1.46000003814697,13.0,-1.09800004959106,53.6848983764648,14.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,1.03460001945496,1.07039713859558,4.0,24.0,2.11999988555908,12.0,0.523999989032745,52.4924011230469,14.0
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,7.0,0.591000020503998,0.349281013011932,6.0,38.0,1.67999994754791,22.0,4.98600006103516,39.1697998046875,29.0
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,6.0,3.30640006065369,10.9322805404663,9.0,56.0,3.88000011444092,13.0,3.38899993896484,126.307197570801,30.0
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,2.0,0.692099988460541,0.479002416133881,1.0,16.0,1.46000003814697,10.0,1.84500002861023,18.3390998840332,12.0
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,8.0,0.284000009298325,0.080655999481678,9.0,46.0,1.89999997615814,15.0,-0.254999995231628,99.480598449707,29.0
+InChI%3D1S%2FCClN%2Fc2-1-3,3.0,0.620500028133392,0.38502025604248,0.0,3.0,1.35000002384186,2.0,0.426999986171722,12.7918996810913,2.0
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,2.0,1.63359999656677,2.66864895820618,3.0,34.0,2.45000004768372,12.0,2.89199995994568,36.8516998291016,23.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.0,1.91530001163483,3.66837406158447,1.0,16.0,2.33999991416931,8.0,2.93700003623962,39.8829002380371,8.0
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,11.0,1.1467000246048,1.3149209022522,9.0,43.0,2.67000007629395,9.0,2.40100002288818,87.0075988769531,21.0
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,5.0,0.914699971675873,0.836676061153412,5.0,35.0,2.11999988555908,8.0,3.28500008583069,74.9352035522461,19.0
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,7.0,1.66999995708466,2.78889989852905,3.0,25.0,1.78999996185303,11.0,1.4210000038147,63.7058982849121,15.0
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,3.0,0.656300008296967,0.430729687213898,1.0,31.0,2.45000004768372,0.0,3.21099996566772,44.9238014221191,11.0
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,9.0,3.70840001106262,13.7522306442261,6.0,29.0,1.46000003814697,11.0,4.17500019073486,79.4259033203125,18.0
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,4.0,2.43659996986389,5.93701934814453,5.0,39.0,2.67000007629395,16.0,3.55100011825562,89.8522033691406,24.0
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,6.0,1.50849997997284,2.27557229995728,4.0,30.0,2.23000001907349,18.0,1.90699994564056,80.7099990844727,22.0
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.0,1.9815000295639,3.92634224891663,4.0,39.0,1.89999997615814,4.0,1.98599994182587,67.3699035644531,16.0
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,12.0,0.866400003433228,0.750648975372314,7.0,41.0,2.55999994277954,9.0,0.82099997997284,79.3767013549805,20.0
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,5.0,0.404100000858307,0.163296803832054,4.0,31.0,2.11999988555908,13.0,1.4099999666214,66.2997970581055,16.0
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,7.0,2.24810004234314,5.05395364761353,5.0,37.0,2.11999988555908,11.0,2.49900007247925,76.4582977294922,18.0
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,6.0,1.76900005340576,3.12936091423035,6.0,45.0,3.0,6.0,2.70199990272522,105.415496826172,26.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,6.0,2.0378999710083,4.15303659439087,6.0,35.0,2.11999988555908,14.0,2.6470000743866,85.4498977661133,25.0
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,5.0,1.6985000371933,2.88490223884583,2.0,22.0,2.00999999046326,9.0,2.10400009155273,58.6402015686035,13.0
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,8.0,2.73810005187988,7.49719142913818,9.0,48.0,2.67000007629395,12.0,3.72699999809265,107.731903076172,30.0
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,4.0,-1.24339997768402,1.54604351520538,4.0,38.0,2.23000001907349,4.0,2.58200001716614,55.0186004638672,15.0
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,19.0,4.13350009918213,17.085823059082,12.0,41.0,1.35000002384186,4.0,4.97800016403198,95.0817031860352,18.0
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,16.0,2.40720009803772,5.79461193084717,6.0,32.0,1.89999997615814,3.0,3.82399988174438,75.6871032714844,15.0
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,2.19980001449585,4.83911991119385,2.0,28.0,2.33999991416931,18.0,4.48199987411499,86.3010025024414,22.0
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,7.0,-0.91210001707077,0.83192640542984,6.0,41.0,1.57000005245209,17.0,2.01900005340576,50.2018013000488,23.0
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,4.0,3.57089996337891,12.7513265609741,7.0,46.0,3.22000002861023,13.0,4.53399991989136,113.627899169922,28.0
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,9.0,1.90050005912781,3.61190032958984,6.0,47.0,2.67000007629395,6.0,2.48300004005432,90.4414978027344,22.0
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,0.875199973583221,0.765975058078766,3.0,34.0,2.00999999046326,6.0,0.446000009775162,76.8093032836914,21.0
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,7.0,1.6003999710083,2.56128025054932,5.0,29.0,1.57000005245209,14.0,3.59200000762939,38.7808990478516,17.0
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,8.0,-0.310799986124039,0.0965966433286667,5.0,35.0,2.33999991416931,3.0,2.97699999809265,53.1730003356934,14.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,1.82099997997284,3.31604099273682,0.0,5.0,1.24000000953674,0.0,2.41199994087219,24.172700881958,3.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,3.0,2.59060001373291,6.71120834350586,1.0,14.0,1.57000005245209,6.0,2.19600009918213,53.1637001037598,11.0
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,21.0,2.10220003128052,4.41924476623535,10.0,39.0,1.35000002384186,6.0,2.70099997520447,86.9989013671875,20.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,4.0,0.655900001525879,0.430204808712006,2.0,19.0,2.00999999046326,10.0,1.22899997234344,43.3296012878418,11.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,1.6172000169754,2.6153359413147,0.0,5.0,1.24000000953674,0.0,2.07399988174438,21.364200592041,3.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,4.0,-1.01160001754761,1.02333450317383,3.0,33.0,2.00999999046326,17.0,-0.734000027179718,78.3058013916016,20.0
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,4.0,3.53119993209839,12.4693737030029,8.0,41.0,2.00999999046326,10.0,4.32100009918213,90.7730026245117,25.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,4.16340017318726,17.3339004516602,0.0,18.0,1.46000003814697,0.0,3.83400011062622,54.0810012817383,12.0
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,3.0,0.835500001907349,0.698060274124146,3.0,44.0,2.67000007629395,6.0,3.50999999046326,88.7225036621094,25.0
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,14.0,-0.285199999809265,0.0813390389084816,4.0,24.0,1.46000003814697,11.0,-0.00499999988824129,46.6750984191895,13.0
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,3.0,2.20359992980957,4.85585308074951,2.0,33.0,2.89000010490417,7.0,3.09200000762939,76.3070983886719,18.0
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,4.0,0.470499992370605,0.221370249986649,2.0,33.0,1.78999996185303,7.0,2.71000003814697,59.4832000732422,15.0
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,6.0,3.65490007400513,13.3582935333252,7.0,47.0,3.22000002861023,13.0,4.24399995803833,123.634902954102,30.0
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,7.0,-0.181999996304512,0.0331239998340607,8.0,41.0,1.67999994754791,14.0,4.6729998588562,46.3712997436523,24.0
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,8.0,1.82260000705719,3.32187080383301,5.0,31.0,1.78999996185303,11.0,1.54499995708466,81.9688034057617,20.0
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,-0.356400012969971,0.127020955085754,0.0,15.0,1.89999997615814,8.0,0.243000000715256,36.1110992431641,8.0
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,6.0,1.41250002384186,1.99515628814697,4.0,27.0,2.00999999046326,9.0,1.14199995994568,70.4076995849609,18.0
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,6.0,0.900200009346008,0.810360014438629,5.0,38.0,2.33999991416931,13.0,0.0769999995827675,76.3840026855469,21.0
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,3.0,0.582300007343292,0.339073300361633,2.0,36.0,2.45000004768372,10.0,3.8840000629425,76.3860015869141,20.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,1.73310005664825,3.00363564491272,0.0,19.0,2.23000001907349,7.0,1.73000001907349,41.125301361084,9.0
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,-0.636900007724762,0.405641615390778,0.0,27.0,2.55999994277954,16.0,-0.0230000000447035,72.4266967773438,18.0
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,7.0,0.832099974155426,0.692390382289886,4.0,25.0,1.89999997615814,11.0,0.83899998664856,60.7728004455566,14.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.0,-0.0710000023245811,0.00504099996760488,2.0,26.0,1.89999997615814,3.0,1.24000000953674,38.7957992553711,12.0
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,-2.08010005950928,4.32681608200073,0.0,24.0,2.11999988555908,0.0,0.736000001430511,29.5526008605957,8.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.0,2.39919996261597,5.75616073608398,1.0,8.0,1.24000000953674,0.0,2.57599997520447,30.7637996673584,5.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,10.0,0.972699999809265,0.946145296096802,3.0,20.0,1.46000003814697,6.0,1.63300001621246,40.3573989868164,9.0
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,8.0,1.53229999542236,2.34794330596924,5.0,42.0,2.33999991416931,7.0,2.32299995422363,82.8514022827148,21.0
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,6.0,3.4368999004364,11.8122816085815,7.0,47.0,3.22000002861023,13.0,3.89199995994568,118.437103271484,30.0
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,8.0,0.854099988937378,0.72948682308197,5.0,33.0,1.57000005245209,11.0,2.2590000629425,84.1751022338867,20.0
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,14.0,1.99590003490448,3.98361682891846,7.0,37.0,2.33999991416931,3.0,2.88199996948242,63.1865997314453,13.0
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,4.0,2.82789993286133,7.99701833724976,7.0,43.0,2.11999988555908,11.0,3.79699993133545,89.127700805664,27.0
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,-1.1311000585556,1.27938723564148,0.0,13.0,1.35000002384186,4.0,-0.0240000002086163,22.3526000976562,7.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,1.03320002555847,1.06750226020813,4.0,18.0,1.12999999523163,7.0,1.20700001716614,42.2757987976074,10.0
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,7.0,3.05649995803833,9.34219264984131,8.0,56.0,3.10999989509583,25.0,10.9490003585815,74.0213012695312,37.0
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,-3.18639993667603,10.1531448364258,0.0,4.0,1.01999998092651,0.0,0.0,27.3439998626709,6.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,1.51820003986359,2.30493116378784,1.0,9.0,1.57000005245209,2.0,2.09899997711182,25.2765998840332,4.0
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,4.0,-0.0340999998152256,0.00116281001828611,8.0,137.0,5.19999980926514,4.0,2.40199995040894,229.431701660156,70.0
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,2.0,1.60720002651215,2.58309173583984,3.0,21.0,1.24000000953674,15.0,3.10800004005432,84.3436965942383,16.0
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,8.0,0.182099997997284,0.0331604108214378,9.0,51.0,2.77999997138977,3.0,3.06900000572205,89.3193969726562,22.0
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,22.0,2.19770002365112,4.82988548278809,11.0,56.0,3.22000002861023,7.0,5.90500020980835,92.6307983398438,21.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,6.0,0.902199983596802,0.81396484375,3.0,24.0,2.00999999046326,10.0,0.754000008106232,56.3357009887695,13.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,1.07290005683899,1.15111446380615,0.0,5.0,1.35000002384186,0.0,1.51900005340576,16.4382991790771,2.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,10.0,2.73530006408691,7.48186588287354,5.0,28.0,1.57000005245209,13.0,3.21900010108948,80.5628967285156,19.0
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,1.73310005664825,3.00363564491272,0.0,19.0,2.23000001907349,7.0,1.30799996852875,41.125301361084,9.0
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,4.0,2.32929992675781,5.4256386756897,4.0,42.0,2.33999991416931,12.0,4.80800008773804,90.2550964355469,23.0
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,6.0,3.11619997024536,9.71070289611816,4.0,34.0,1.24000000953674,8.0,2.29099988937378,87.4201965332031,27.0
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,11.0,4.90850019454956,24.0933723449707,8.0,41.0,1.67999994754791,19.0,3.74399995803833,100.75700378418,33.0
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,25.0,-4.76900005340576,22.7433605194092,20.0,66.0,2.67000007629395,4.0,4.17799997329712,79.4873962402344,24.0
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,-1.12339997291565,1.26202750205994,0.0,19.0,1.89999997615814,3.0,0.822000026702881,26.2858009338379,8.0
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,7.0,3.20760011672974,10.2886981964111,4.0,23.0,1.24000000953674,11.0,3.3289999961853,70.8383026123047,16.0
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,5.0,0.762399971485138,0.58125376701355,4.0,35.0,1.35000002384186,15.0,2.52500009536743,83.2827987670898,24.0
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,-0.374000012874603,0.139875993132591,0.0,22.0,1.46000003814697,8.0,-0.582000017166138,47.146598815918,12.0
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,7.0,1.84669995307922,3.41030097007751,3.0,26.0,2.11999988555908,10.0,2.32800006866455,60.0227012634277,14.0
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,9.0,2.76769995689392,7.66016340255737,6.0,32.0,2.33999991416931,6.0,1.98500001430511,74.3812026977539,16.0
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,9.0,1.24249994754791,1.54380619525909,9.0,36.0,2.33999991416931,12.0,1.49500000476837,71.9337005615234,20.0
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,3.0,-1.65719997882843,2.74631190299988,3.0,21.0,0.469999998807907,4.0,0.699000000953674,28.8591003417969,15.0
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,0.59060001373291,0.348808348178864,1.0,20.0,2.11999988555908,8.0,2.50099992752075,7.79349994659424,16.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,14.0,0.532599985599518,0.283662766218185,5.0,27.0,1.46000003814697,9.0,0.953999996185303,53.7678985595703,13.0
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,8.0,2.48860001564026,6.1931300163269,6.0,36.0,1.67999994754791,18.0,1.15400004386902,90.0426025390625,22.0
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,-0.884100019931793,0.781632781028748,0.0,4.0,1.46000003814697,1.0,0.0209999997168779,6.30700016021729,1.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,15.0,3.69370007514954,13.6434192657471,8.0,36.0,1.78999996185303,4.0,4.50099992752075,76.9517974853516,14.0
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,8.0,0.931100010871887,0.86694723367691,12.0,50.0,2.55999994277954,17.0,1.82599997520447,70.4521026611328,26.0
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,3.0,-3.22429990768433,10.396110534668,1.0,56.0,2.55999994277954,15.0,0.0540000014007092,93.9814987182617,37.0
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index bdcdf24..2103d0d 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,440 @@
-SMILES,apol,RNCG,bpol,RPSA,TPSA,RNCS,RPCG,WPSA-1,nHBAcc,RPCS,WPSA-2,RHSA,THSA,WPSA-3,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1,FNSA-3,FPSA-1,DPSA-1,PNSA-2,PPSA-2,WNSA-1,FPSA-2,DPSA-2,PNSA-3,PPSA-3,WNSA-2,FPSA-3,DPSA-3,WNSA-3
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,45.0606880187988,0.226395592093468,23.5173110961914,0.0710388123989105,43.796501159668,0.580274045467377,0.0881587639451027,221.271636962891,4.0,1.93660056591034,358.089111328125,0.928961157798767,572.718566894531,14.5065231323242,0.417845398187637,2.0,-0.676209092140198,257.608001708984,358.907104492188,-0.0600036755204201,0.58215457201004,101.299102783203,-416.893096923828,580.827819824219,158.819213867188,0.942114531993866,997.720947265625,-36.9931716918945,23.5298748016357,-257.020904541016,0.0381659343838692,60.5230484008789,-22.806848526001
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,37.989444732666,0.360040009021759,28.0105533599854,0.0272613354027271,14.9618349075317,3.04336333274841,0.0509170144796371,240.100936889648,2.0,1.07006919384003,203.557220458984,0.972738683223724,533.868041992188,8.7464075088501,0.202889755368233,0.0,-0.172009631991386,111.351951599121,437.477905273438,-0.0109682083129883,0.797110259532928,326.125946044922,-94.4040222167969,370.893127441406,61.1132774353027,0.675788879394531,465.297149658203,-6.01968050003052,15.9364652633667,-51.8117446899414,0.0290371682494879,21.9561462402344,-3.30378031730652
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,42.3431358337402,0.277961194515228,11.9388628005981,0.0978442281484604,61.4144630432129,4.4883828163147,0.225426197052002,132.376129150391,1.0,5.13268947601318,178.153869628906,0.902155756950378,566.261413574219,14.107518196106,0.664000391960144,1.0,-0.893622219562531,416.777069091797,210.898849487305,-0.076435424387455,0.335999578237534,-205.878219604492,-560.905151367188,283.830993652344,261.600921630859,0.452193558216095,844.736145019531,-47.9766731262207,22.4758014678955,-352.066650390625,0.0358079709112644,70.4524765014648,-30.1138019561768
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,61.9814453125,0.116360925137997,37.3585548400879,0.237612038850784,176.435211181641,1.14658415317535,0.0887908041477203,361.053558349609,10.0,0.463530272245407,1165.17272949219,0.762387931346893,566.099609375,26.6685638427734,0.345155745744705,3.0,-1.11386811733246,256.290130615234,486.244659423828,-0.0646936595439911,0.654844284057617,229.954513549805,-827.085815429688,1569.18273925781,190.304336547852,2.11327838897705,2396.2685546875,-48.0372924804688,35.9155731201172,-614.140014648438,0.0483688786625862,83.9528656005859,-35.669361114502
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,37.9251365661621,0.194431900978088,17.6948623657227,0.144037470221519,73.9585723876953,4.73984336853027,0.188113421201706,101.023124694824,3.0,0.0,144.765365600586,0.855962514877319,439.509033203125,5.6415228843689,0.616827189922333,0.0,-0.883908689022064,316.720794677734,196.746826171875,-0.09075578302145,0.383172810077667,-119.973968505859,-453.858459472656,281.936676025391,162.625869750977,0.549083709716797,735.795166015625,-46.600154876709,10.9871053695679,-233.041625976562,0.0213978551328182,57.5872611999512,-23.9276695251465
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,29.3351020812988,0.185512274503708,20.344898223877,0.0850159898400307,42.3231430053711,2.42045783996582,0.123441681265831,165.662658691406,5.0,0.0,234.399551391602,0.914983987808228,455.502532958984,8.76184272766113,0.331548303365707,3.0,-0.469114631414413,165.053253173828,332.772430419922,-0.0443661920726299,0.668451726436615,167.719161987305,-233.537307739258,470.846649169922,82.1677474975586,0.945806264877319,704.383972167969,-22.0866298675537,17.6002235412598,-116.260864257812,0.0353541895747185,39.6868515014648,-10.9952917098999
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,24.8467578887939,0.265203535556793,10.2732419967651,0.324761748313904,129.50032043457,4.56938123703003,0.227248057723045,59.4804344177246,2.0,3.16596364974976,74.7221603393555,0.675238251686096,269.254547119141,6.62465476989746,0.625922083854675,1.0,-0.78631317615509,249.589477539062,149.165405273438,-0.112725138664246,0.374077945947647,-100.424072265625,-313.546203613281,187.388702392578,99.525016784668,0.469934552907944,500.934906005859,-44.9496994018555,16.6133499145508,-125.028076171875,0.0416630655527115,61.5630493164062,-17.9239120483398
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,45.9476890563965,0.150472268462181,29.7903118133545,0.214632958173752,138.110748291016,2.7982873916626,0.210989639163017,217.582901000977,3.0,0.0,429.314208984375,0.785367071628571,505.363372802734,12.121374130249,0.474512249231339,1.0,-0.936263144016266,305.336364746094,338.137756347656,-0.085065484046936,0.525487720966339,32.8014106750488,-602.461120605469,667.181762695312,196.476043701172,1.03684318065643,1269.64294433594,-54.7374382019043,18.8373928070068,-387.668151855469,0.0292745139449835,73.5748291015625,-35.2221221923828
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,47.0775146484375,0.146884515881538,22.8424835205078,0.0392746552824974,26.9987487792969,0.0,0.229747280478477,197.784561157227,1.0,0.0,358.808532714844,0.960725367069244,660.435668945312,8.50620269775391,0.581466853618622,0.0,-1.05486118793488,399.720306396484,287.714080810547,-0.0729851350188255,0.418533146381378,-112.006225585938,-725.147888183594,521.953125,274.781494140625,0.759276986122131,1247.10107421875,-50.172492980957,12.3738384246826,-498.491638183594,0.018000029027462,62.546329498291,-34.4902992248535
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,26.4035167694092,0.475335121154785,15.0344839096069,0.041810404509306,17.372106552124,8.25757312774658,0.102505601942539,122.521499633789,0.0,0.635061621665955,89.8687896728516,0.958189606666565,398.125122070312,5.88520002365112,0.290298014879227,0.0,-0.212931871414185,120.618026733398,294.879211425781,-0.0266735479235649,0.709701955318451,174.261184692383,-88.4726028442383,216.292144775391,50.1164588928223,0.520562171936035,304.764739990234,-11.0827856063843,14.164234161377,-36.760124206543,0.0340898372232914,25.2470207214355,-4.60486698150635
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,70.7861328125,0.150228843092918,47.289867401123,0.0595477633178234,45.5523338317871,0.744432389736176,0.141805157065392,486.029693603516,4.0,0.401362270116806,1007.73388671875,0.940452218055725,719.419006347656,16.6514263153076,0.169437170028687,0.0,-0.351311028003693,129.61457824707,635.356750488281,-0.0213876739144325,0.830562829971313,505.742156982422,-268.742858886719,1317.3486328125,99.1514358520508,1.72208893299103,1586.09143066406,-16.3609561920166,21.7673873901367,-205.580581665039,0.0284551680088043,38.128345489502,-12.5156621932983
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,46.3048934936523,0.190919011831284,26.2731056213379,0.0834257155656815,59.2229957580566,0.0326229408383369,0.211624026298523,235.734069824219,3.0,0.0,451.855072021484,0.91657429933548,650.666015625,11.815055847168,0.532220184803009,0.0,-1.02015960216522,377.817230224609,332.071746826172,-0.0750543028116226,0.467779815196991,-45.7454986572266,-724.200073242188,636.51513671875,268.208312988281,0.896640360355377,1360.71520996094,-53.2802238464355,16.6435260772705,-514.101684570312,0.023445250466466,69.9237518310547,-37.8230438232422
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,13.664379119873,0.342811048030853,4.53962087631226,0.361416131258011,108.154846191406,9.80192089080811,0.298995167016983,23.887580871582,2.0,0.0,25.3001823425293,0.638583838939667,191.098114013672,4.39417028427124,0.733255624771118,2.0,-0.776617050170898,219.428909301758,79.8240432739258,-0.12243214994669,0.266744375228882,-139.604873657227,-232.404937744141,84.5444717407227,65.6647491455078,0.282518416643143,316.949401855469,-36.63818359375,14.6837997436523,-69.5478668212891,0.0490681864321232,51.3219833374023,-10.9640846252441
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,52.565860748291,0.123650789260864,37.2121391296387,0.144457966089249,104.897972106934,2.6974184513092,0.101201929152012,337.500915527344,9.0,0.264522135257721,961.814697265625,0.855542004108429,621.250793457031,23.6800060272217,0.359935462474823,4.0,-1.02574896812439,261.36669921875,464.782073974609,-0.0688554495573044,0.640064537525177,203.415390014648,-744.846313476562,1324.54223632812,189.791107177734,1.82406461238861,2069.388671875,-49.9992980957031,32.6104049682617,-540.869262695312,0.0449087135493755,82.6097030639648,-36.3069305419922
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,52.7684478759766,0.186584338545799,31.4915542602539,0.138757273554802,95.853401184082,0.824304401874542,0.10095376521349,336.233276367188,4.0,1.76522195339203,541.588012695312,0.861242711544037,594.945739746094,18.7670707702637,0.29540890455246,0.0,-0.475830107927322,204.068206787109,486.730895996094,-0.0399688296020031,0.70459109544754,282.662689208984,-328.703002929688,784.002136230469,140.970138549805,1.13492059707642,1112.70520019531,-27.6104316711426,27.1671886444092,-227.067749023438,0.0393271893262863,54.7776222229004,-19.073263168335
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,38.5751037597656,0.230430543422699,28.6488971710205,0.0368182919919491,24.6794033050537,1.18123209476471,0.22258223593235,301.134063720703,2.0,0.637607395648956,403.091918945312,0.963181734085083,645.623352050781,13.3442449569702,0.329779267311096,0.0,-0.441435813903809,221.051956176758,449.250823974609,-0.0331664048135281,0.670220732688904,228.198852539062,-295.895629882812,601.357971191406,148.171737670898,0.897143840789795,897.253601074219,-22.2315330505371,19.907787322998,-198.339660644531,0.0296996962279081,42.1393203735352,-14.9018583297729
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,46.938102722168,0.139476701617241,27.0198974609375,0.190728768706322,177.232040405273,0.40118595957756,0.194359228014946,496.111480712891,2.0,0.0,1104.01452636719,0.809271216392517,752.003967285156,33.0831451416016,0.425450772047043,0.0,-0.94677072763443,395.344177246094,533.891784667969,-0.0632960349321365,0.574549198150635,138.547637939453,-879.7734375,1188.08837890625,367.368041992188,1.27856469154358,2067.86181640625,-58.816951751709,35.6025238037109,-817.517150878906,0.0383137576282024,94.4194717407227,-54.6548309326172
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,38.0381011962891,0.215743079781532,20.4038982391357,0.381889015436172,176.168212890625,4.74325942993164,0.176460385322571,125.674827575684,4.0,0.532746315002441,192.836090087891,0.618110954761505,285.139129638672,7.51150608062744,0.409435212612152,1.0,-0.628239452838898,188.875457763672,272.431884765625,-0.0872739851474762,0.590564787387848,83.5564193725586,-289.811462402344,418.020874023438,87.129638671875,0.906165659427643,707.832336425781,-40.2601280212402,16.2830848693848,-133.692153930664,0.035297691822052,56.543212890625,-18.5722923278809
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,38.5878944396973,0.179108411073685,21.6141052246094,0.282110631465912,140.754898071289,5.15691328048706,0.160100445151329,157.904281616211,6.0,0.996918737888336,288.840484619141,0.717889368534088,358.180206298828,9.47067451477051,0.365683823823929,2.0,-0.668913424015045,182.452499389648,316.482604980469,-0.0744357258081436,0.634316146373749,134.03010559082,-333.744384765625,578.913940429688,91.0319595336914,1.16029906272888,912.658325195312,-37.1385955810547,18.9817771911621,-166.516799926758,0.0380445793271065,56.1203727722168,-18.529748916626
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,28.0411376953125,0.236001685261726,14.7588634490967,0.00537548260763288,1.94386041164398,0.458754330873489,0.192812129855156,78.0271301269531,3.0,1.34613728523254,67.8965454101562,0.994624495506287,359.672149658203,5.09705400466919,0.403307795524597,1.0,-0.350944668054581,145.842544555664,215.773452758789,-0.0387853011488914,0.596692204475403,69.9309005737305,-126.907211303711,187.758697509766,52.7389984130859,0.519221186637878,314.665893554688,-14.0253849029541,14.0952119827271,-45.8916778564453,0.0389783978462219,28.1205978393555,-5.0718035697937
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,14.2235507965088,,19.9224491119385,,,,,,3.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,44.261100769043,0.230252236127853,19.0188980102539,0.129810199141502,86.9323883056641,3.56718325614929,0.188046604394913,237.901519775391,3.0,2.22950720787048,383.255554199219,0.870189785957336,582.755981445312,17.1095123291016,0.469541132450104,1.0,-0.75642329454422,314.446228027344,355.242126464844,-0.0574175044894218,0.530458867549896,40.7959022521973,-506.56787109375,572.289428710938,210.580978393555,0.854560792446136,1078.85729980469,-38.451831817627,25.5484676361084,-339.242614746094,0.0381497852504253,64.0003051757812,-25.7507457733154
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,28.5899295806885,0.412481009960175,10.9320697784424,0.139291644096375,58.3113555908203,9.47982120513916,0.249726191163063,109.991683959961,0.0,8.82255458831787,95.9357147216797,0.860708355903625,360.316467285156,9.19957733154297,0.372370004653931,1.0,-0.324784398078918,155.88444519043,262.743377685547,-0.0375254675745964,0.627629995346069,106.858924865723,-135.963775634766,229.167068481445,65.257568359375,0.547424376010895,365.130859375,-15.7092046737671,21.9755516052246,-56.9182205200195,0.0524942465126514,37.684757232666,-6.57630968093872
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,32.0658950805664,0.28302600979805,19.634105682373,0.215787827968597,96.8827667236328,9.25317859649658,0.246369287371635,147.769882202148,2.0,1.10796141624451,169.903213500977,0.784212172031403,352.089569091797,8.10577869415283,0.266927778720856,1.0,-0.306908875703812,119.843193054199,329.129150390625,-0.0474956519901752,0.733072221279144,209.285949707031,-137.793594360352,378.426910400391,53.8062782287598,0.842873573303223,516.220520019531,-21.3242340087891,18.0540714263916,-61.8655166625977,0.0402119867503643,39.378303527832,-9.57399082183838
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,35.2774810791016,0.248495995998383,24.8245182037354,0.132041126489639,67.5729446411133,6.42581081390381,0.163386583328247,207.485305786133,5.0,3.78071022033691,280.009429931641,0.867958843708038,444.183837890625,10.2678709030151,0.20775380730629,2.0,-0.280371755361557,106.319412231445,405.437347412109,-0.0395430065691471,0.792246222496033,299.117950439453,-143.482147216797,547.1533203125,54.4096794128418,1.06916677951813,690.635437011719,-20.236400604248,20.0639667510986,-73.4279556274414,0.0392060615122318,40.3003692626953,-10.3561153411865
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,34.9658966064453,0.274993181228638,21.9141044616699,0.150025054812431,82.3263473510742,6.36700439453125,0.239376842975616,218.748596191406,2.0,1.26471722126007,258.860260009766,0.849974930286407,466.424285888672,11.4269704818726,0.273567587137222,1.0,-0.323731333017349,150.120376586914,398.630249023438,-0.0386886075139046,0.7264324426651,248.509872436523,-177.647766113281,471.726593017578,82.3786468505859,0.859637498855591,649.374389648438,-21.230396270752,20.8236141204834,-97.4843215942383,0.0379473157227039,42.0540084838867,-11.6501932144165
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,61.9962043762207,0.183012127876282,35.463794708252,0.099896527826786,73.0331344604492,3.67965626716614,0.133283674716949,405.159515380859,4.0,0.0502991005778313,771.220153808594,0.900103449821472,658.0546875,18.3340969085693,0.241969019174576,1.0,-0.460587412118912,176.900604248047,554.187194824219,-0.0307593531906605,0.758031010627747,377.28662109375,-336.729858398438,1054.89392089844,129.329879760742,1.44291007518768,1391.62377929688,-22.4877891540527,25.0778312683105,-246.179092407227,0.0343020781874657,47.5656204223633,-16.4405479431152
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,18.8963432312012,0.339764535427094,7.42565584182739,0.272916167974472,91.2339935302734,10.4308443069458,0.206305131316185,75.4599151611328,2.0,4.34026145935059,79.68603515625,0.727083802223206,243.059097290039,8.02111721038818,0.324754774570465,3.0,-0.342942595481873,108.563278198242,225.72981262207,-0.0722132548689842,0.675245225429535,117.166534423828,-114.643341064453,238.37174987793,36.2919540405273,0.713062167167664,353.015106201172,-24.1403923034668,23.9942665100098,-38.3244781494141,0.0717761367559433,48.1346588134766,-8.06996631622314
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,45.0598602294922,0.18159806728363,27.1381397247314,0.0940545499324799,60.5510902404785,0.09309072047472,0.108415745198727,266.645660400391,4.0,0.0,466.798553466797,0.905945420265198,583.23583984375,14.5560789108276,0.356645673513412,2.0,-0.624355554580688,229.603820800781,414.18310546875,-0.0466671474277973,0.643354296684265,184.57926940918,-401.951934814453,725.082397460938,147.815933227539,1.12627696990967,1127.03430175781,-30.0436992645264,22.6100883483887,-258.771392822266,0.0351204536855221,52.6537857055664,-19.341739654541
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,35.7209281921387,0.184472918510437,18.31907081604,0.108138114213943,65.8461608886719,7.07131767272949,0.276807904243469,173.696670532227,2.0,0.0,261.477722167969,0.891861855983734,543.061828613281,12.9361791610718,0.531523168087006,0.0,-0.8001389503479,323.648681640625,285.259307861328,-0.0869829431176186,0.468476861715317,-38.3893966674805,-487.210998535156,429.420745849609,197.072280883789,0.705230951309204,916.631713867188,-52.9646072387695,21.2448844909668,-296.666656494141,0.0348901376128197,74.2094955444336,-32.2505722045898
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,29.05592918396,0.20137482881546,19.9840698242188,0.218918606638908,105.456237792969,4.76572370529175,0.182601541280746,136.060516357422,6.0,1.40118765830994,219.452453613281,0.78108137845993,376.258117675781,14.2105312347412,0.413655400276184,2.0,-0.667186141014099,199.263732910156,282.450622558594,-0.0748256072402,0.586344599723816,83.1868743896484,-321.393127441406,455.565521240234,95.9882049560547,0.94571715593338,776.958679199219,-36.0445671081543,29.4999122619629,-154.819686889648,0.0612394325435162,65.5444793701172,-17.3631858825684
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,51.1323089599609,0.174460753798485,19.0696907043457,0.237986475229263,162.120559692383,5.85282754898071,0.136614233255386,213.179168701172,6.0,0.56281965970993,460.013946533203,0.762013494968414,519.096984863281,19.2128429412842,0.540618896484375,3.0,-1.16658782958984,368.279083251953,312.9384765625,-0.092908687889576,0.459381103515625,-55.3406105041504,-794.700134277344,675.281982421875,250.878158569336,0.991286873817444,1469.98217773438,-63.2910270690918,28.2036800384521,-541.363647460938,0.0414018705487251,91.4947052001953,-43.1149559020996
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,16.2359657287598,0.304285764694214,8.10603523254395,0.392720341682434,132.835327148438,8.13710498809814,0.194468319416046,79.2730865478516,4.0,5.63136720657349,89.4810562133789,0.607279658317566,205.408752441406,9.24973106384277,0.30710831284523,2.0,-0.346654564142227,103.877571105957,234.366516113281,-0.0875906199216843,0.692891657352448,130.48893737793,-117.253852844238,264.545806884766,35.1359748840332,0.782115161418915,381.799682617188,-29.627010345459,27.346321105957,-39.6604232788086,0.0808478891849518,56.973331451416,-10.0211610794067
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,17.3999652862549,0.492988258600235,6.72203493118286,0.232875734567642,80.6161804199219,18.4763050079346,0.297909945249557,54.1875495910645,0.0,12.8512382507324,39.6136131286621,0.767124235630035,265.560638427734,5.94295215606689,0.547828078269958,1.0,-0.400487750768661,189.645385742188,156.53141784668,-0.0772407576441765,0.452171891927719,-33.113956451416,-138.639572143555,114.431739807129,65.6508331298828,0.330558657646179,253.071319580078,-26.7389583587646,17.1673889160156,-47.9938049316406,0.0495913922786713,43.9063491821289,-9.25640773773193
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,12.6447582244873,0.459915101528168,7.51724195480347,0.343487769365311,103.126564025879,13.55628490448,0.400638192892075,52.9736633300781,2.0,1.7387353181839,37.7741661071777,0.656512200832367,197.107025146484,3.66533327102661,0.412319272756577,1.0,-0.29401433467865,123.792091369629,176.441497802734,-0.0810635760426521,0.587680757045746,52.6494026184082,-88.2729797363281,125.815925598145,37.1665458679199,0.419060111045837,214.088897705078,-24.3380088806152,12.2082710266113,-26.502513885498,0.0406625755131245,36.5462799072266,-7.30708789825439
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,56.1302757263184,0.146949306130409,26.7457256317139,0.132991001009941,131.030792236328,2.52352452278137,0.171961560845375,584.059753417969,5.0,1.18975102901459,1231.6748046875,0.867008984088898,854.229858398438,54.3191452026367,0.398334622383118,1.0,-0.840014636516571,392.463439941406,592.797180175781,-0.0407148823142052,0.601665377616882,200.333770751953,-827.633361816406,1250.10046386719,386.678771972656,1.26880180835724,2077.73388671875,-40.1147689819336,55.1317520141602,-815.4345703125,0.0559565164148808,95.2465209960938,-39.5235023498535
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,54.006893157959,0.122467845678329,29.3471050262451,0.0708014443516731,67.0608749389648,1.27302694320679,0.16260176897049,460.360504150391,4.0,0.0,1179.86376953125,0.929198563098907,880.107360839844,22.6648788452148,0.486850589513779,0.0,-1.24775552749634,461.12939453125,486.038818359375,-0.063541404902935,0.513149440288544,24.9094104766846,-1181.83435058594,1245.67504882812,436.767120361328,1.31515717506409,2427.50952148438,-60.184398651123,23.9290943145752,-1119.39599609375,0.0252638272941113,84.1134948730469,-57.0047492980957
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,44.5110664367676,0.166259571909904,36.6909332275391,0.133037135004997,84.8704986572266,0.677088379859924,0.140999615192413,310.921203613281,6.0,0.0,607.173156738281,0.866962850093842,553.075439453125,12.4835367202759,0.236018940806389,0.0,-0.460902571678162,150.567321777344,487.378601074219,-0.0415208823978901,0.76398104429245,336.811279296875,-294.030914306641,951.762756347656,96.0538101196289,1.49191761016846,1245.79370117188,-26.4880771636963,19.5683307647705,-187.575820922852,0.0306739639490843,46.0564079284668,-16.8979606628418
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,62.8204803466797,,37.1115188598633,,,,,,9.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,50.9474792480469,0.123610183596611,37.1105194091797,0.136455953121185,101.846206665039,1.4116313457489,0.10874131321907,371.855133056641,10.0,0.0205186065286398,1006.37786865234,0.863544046878815,644.520690917969,21.9194679260254,0.332472681999207,1.0,-0.899794280529022,248.146606445312,498.220306396484,-0.0607864670455456,0.667527318000793,250.073699951172,-671.576721191406,1348.36877441406,185.208419799805,1.80657637119293,2019.94555664062,-45.3690071105957,29.3682193756104,-501.242614746094,0.0393482334911823,74.7372283935547,-33.8619270324707
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,32.7771034240723,0.27266526222229,18.6628971099854,0.0696752816438675,34.0145797729492,8.91444683074951,0.223621264100075,129.406402587891,2.0,0.295368671417236,131.951522827148,0.930324733257294,454.172607421875,6.06200408935547,0.457021027803421,0.0,-0.466009557247162,223.11181640625,265.075378417969,-0.0537291280925274,0.542978942394257,41.9635620117188,-227.499893188477,270.288787841797,108.920333862305,0.553658068180084,497.788665771484,-26.2298736572266,12.4173765182495,-111.062538146973,0.0254356861114502,38.6472511291504,-12.8050880432129
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,26.4271373748779,0.276756376028061,13.1328630447388,0.2661252617836,102.553977966309,3.21573662757874,0.235899418592453,66.6396408081055,2.0,1.29085695743561,80.6453628540039,0.7338747382164,282.805816650391,4.14336156845093,0.551254749298096,1.0,-0.667112529277802,212.431411743164,172.928375244141,-0.100807920098305,0.448745250701904,-39.5030326843262,-257.078338623047,209.272918701172,81.8625259399414,0.543058514595032,466.351257324219,-38.8473205566406,10.7519302368164,-99.0676574707031,0.0279010180383921,49.599250793457,-14.9701948165894
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,24.9343090057373,0.315897226333618,18.1076908111572,0.18140597641468,70.6454086303711,10.6067485809326,0.168025285005569,102.95484161377,3.0,4.51623201370239,128.542251586914,0.818594038486481,318.787231445312,6.92217874526978,0.321137100458145,2.0,-0.400949448347092,125.06127166748,264.371368408203,-0.0675428509712219,0.678862869739532,139.310104370117,-156.142807006836,330.075714111328,48.7029418945312,0.847580969333649,486.218505859375,-26.3033905029297,17.7750358581543,-60.8071060180664,0.0456434115767479,44.078426361084,-10.2433986663818
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,29.554723739624,0.323671162128448,12.6852769851685,0.0214159768074751,8.98299121856689,2.90753531455994,0.16748870909214,112.864974975586,1.0,2.13048624992371,90.2358474731445,0.978584051132202,410.469818115234,7.3084511756897,0.358505457639694,1.0,-0.286626070737839,150.376129150391,269.076690673828,-0.0242365729063749,0.641494512557983,118.700561523438,-120.226112365723,215.127532958984,63.0756912231445,0.512876570224762,335.353637695312,-10.1660985946655,17.4237747192383,-50.4291839599609,0.0415392965078354,27.5898723602295,-4.26419878005981
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,41.876895904541,0.2040825933218,24.5631046295166,0.177415654063225,92.3169174194336,2.05165028572083,0.28351229429245,146.4345703125,3.0,0.0,272.481567382812,0.822584331035614,428.025665283203,9.15188217163086,0.45916485786438,1.0,-0.854401767253876,238.923034667969,281.419555664062,-0.07578095048666,0.54083514213562,42.4965133666992,-444.581604003906,523.657958984375,124.321830749512,1.0063716173172,968.239624023438,-39.432056427002,17.5881862640381,-231.334747314453,0.0338011644780636,57.0202407836914,-20.5181770324707
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,54.006893157959,0.122495017945766,29.3471050262451,0.0907948017120361,88.7589569091797,2.12799668312073,0.162629261612892,495.899719238281,4.0,0.0,1270.66577148438,0.909205198287964,888.818603515625,24.4177761077881,0.481090754270554,0.0,-1.23272001743317,470.303527832031,507.274047851562,-0.0665344670414925,0.518909275531769,36.9705238342285,-1205.07946777344,1299.81066894531,459.758178710938,1.3296240568161,2504.89013671875,-65.0426025390625,24.9778385162354,-1178.05859375,0.0255507491528988,90.0204391479492,-63.5841865539551
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,46.3866539001465,0.21163721382618,27.635347366333,0.112450145184994,65.7384262084961,5.15324544906616,0.139324873685837,233.081390380859,4.0,0.0,383.735748291016,0.887549877166748,518.862182617188,11.7206611633301,0.317992568016052,1.0,-0.523530066013336,185.898651123047,398.701934814453,-0.0460695177316666,0.682007431983948,212.803298950195,-306.055969238281,656.406677246094,108.676460266113,1.12282931804657,962.462646484375,-26.9322681427002,20.0490055084229,-178.920516967773,0.0342952199280262,46.981273651123,-15.7446193695068
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,59.1061706542969,0.273504912853241,39.9718322753906,0.022199209779501,14.0159702301025,2.38346743583679,0.0502289459109306,344.490783691406,2.0,0.0,468.741394042969,0.977800786495209,617.356506347656,11.2660789489746,0.135815784335136,0.0,-0.184801682829857,85.7503433227539,545.622131347656,-0.0137430876493454,0.864184200763702,459.871795654297,-116.678695678711,742.416625976562,54.1404075622559,1.17587733268738,859.095275878906,-8.67700672149658,17.8437919616699,-73.6677169799805,0.0282619092613459,26.5207996368408,-5.47842359542847
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,35.9554824829102,0.154014647006989,23.6245193481445,0.15877977013588,78.2845611572266,0.571549355983734,0.0970291495323181,158.380218505859,6.0,0.0366172306239605,278.554565429688,0.841220200061798,414.754089355469,7.94100284576416,0.34846305847168,4.0,-0.612866699695587,171.805755615234,321.232879638672,-0.05902935937047,0.65153694152832,149.427139282227,-302.166961669922,564.97509765625,84.7068710327148,1.14590430259705,867.14208984375,-29.1037559509277,16.1062488555908,-148.979995727539,0.0326673164963722,45.2100028991699,-14.3492755889893
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,40.6830673217773,0.313799649477005,33.2229347229004,0.0218828022480011,11.6464242935181,2.46651744842529,0.213161021471024,221.848785400391,2.0,0.187882915139198,227.379196166992,0.978117167949677,520.571716308594,6.69522094726562,0.216790840029716,0.0,-0.222195163369179,115.380012512207,416.838104248047,-0.0188387855887413,0.783209145069122,301.458099365234,-118.256294250488,427.229339599609,61.4073333740234,0.802733600139618,545.485656738281,-10.0263423919678,12.5798444747925,-62.9381408691406,0.0236366335302591,22.6061859130859,-5.33620119094849
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,61.1942024230957,0.159692153334618,33.8457946777344,0.10619205981493,115.716156005859,4.270432472229,0.14474929869175,740.475769042969,4.0,0.0273130219429731,1268.37927246094,0.893807947635651,973.971252441406,41.8804740905762,0.376398772001266,1.0,-0.644742786884308,410.157012939453,679.530395507812,-0.0298186745494604,0.623601198196411,269.373413085938,-702.568115234375,1163.98449707031,446.942962646484,1.06818199157715,1866.55249023438,-32.493034362793,38.4334754943848,-765.579650878906,0.0352701842784882,70.926513671875,-35.4072494506836
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,44.236686706543,0.159031242132187,23.9633121490479,0.243735611438751,177.234954833984,3.84061670303345,0.141142174601555,342.8251953125,5.0,0.719074428081512,701.5146484375,0.756264388561249,549.925720214844,27.6589488983154,0.351646393537521,2.0,-0.719565212726593,255.703430175781,471.457275390625,-0.0530895479023457,0.648353636264801,215.753845214844,-523.239562988281,964.731262207031,185.937484741211,1.32670986652374,1487.97082519531,-38.6046333312988,38.0369148254395,-380.479248046875,0.0523088127374649,76.6415481567383,-28.0717735290527
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,59.1629638671875,0.146346852183342,41.9590377807617,0.259874701499939,159.961395263672,3.47177076339722,0.0988014787435532,302.559814453125,6.0,0.444325804710388,800.902526855469,0.740125298500061,455.571350097656,16.4200820922852,0.20143748819828,3.0,-0.533222794532776,123.991371154785,491.541381835938,-0.0625343695282936,0.798562526702881,367.549987792969,-328.216094970703,1301.15344238281,76.3207473754883,2.1138653755188,1629.36950683594,-38.4919548034668,26.676212310791,-202.027755737305,0.0433384142816067,65.1681671142578,-23.693058013916
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,36.96630859375,0.206955119967461,30.8576908111572,0.200754940509796,109.159637451172,4.09032964706421,0.162674844264984,202.048538208008,6.0,1.18688976764679,346.566497802734,0.799245059490204,434.586059570312,11.353141784668,0.31661719083786,1.0,-0.543081879615784,172.159240722656,371.586456298828,-0.0592856518924236,0.68338280916214,199.427230834961,-295.298461914062,637.368713378906,93.6108474731445,1.17218160629272,932.667175292969,-32.2363204956055,20.8795051574707,-160.567260742188,0.0383993946015835,53.1158256530762,-17.5283603668213
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,103.355033874512,0.0622641332447529,54.0569686889648,0.328180849552155,351.952423095703,1.48595154285431,0.0515727698802948,442.699401855469,20.0,0.0311079621315002,2550.39038085938,0.671819150447845,720.48193359375,58.981071472168,0.615082621574402,10.0,-3.54348993301392,659.635803222656,412.798583984375,-0.12549002468586,0.384917348623276,-246.837173461914,-3800.16040039062,2378.13208007812,707.416076660156,2.21750807762146,6178.29248046875,-134.579818725586,54.9973678588867,-4075.4228515625,0.051282737404108,189.577178955078,-144.328018188477
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,40.8734817504883,0.191387161612511,35.2285194396973,0.115561105310917,102.316963195801,3.33569931983948,0.173730850219727,602.15185546875,4.0,4.46625232696533,1035.5712890625,0.884438872337341,783.075744628906,32.3610382080078,0.231871068477631,0.0,-0.398768216371536,205.296966552734,680.095764160156,-0.0309243574738503,0.768128931522369,474.798828125,-353.066497802734,1169.61804199219,181.768432617188,1.32101607322693,1522.68444824219,-27.3802013397217,36.5499267578125,-312.602508544922,0.0412810333073139,63.9301300048828,-24.2422313690186
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,32.9798583984375,0.245303764939308,27.0801391601562,0.152784839272499,79.6684036254883,8.36220932006836,0.20958337187767,170.025741577148,4.0,1.06116938591003,225.752243041992,0.847215175628662,441.773406982422,8.52866840362549,0.374679058790207,1.0,-0.497481375932693,195.373321533203,326.068481445312,-0.044056124985218,0.625320971012115,130.695159912109,-259.407592773438,432.938537597656,101.875816345215,0.83027195930481,692.346130371094,-22.9727039337158,16.355936050415,-135.265960693359,0.0313667505979538,39.3286399841309,-11.978928565979
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,33.1451034545898,0.227257460355759,19.1368980407715,0.177752241492271,82.1891479492188,4.29743099212646,0.12090639770031,133.870254516602,3.0,0.36375880241394,232.331481933594,0.822247743606567,380.191192626953,9.78640270233154,0.373839944601059,3.0,-0.648798227310181,172.856231689453,289.524108886719,-0.0748265385627747,0.626160085201263,116.667869567871,-299.991546630859,502.468322753906,79.9253234863281,1.08669912815094,802.459838867188,-34.5983200073242,21.1652641296387,-138.710189819336,0.0457745790481567,55.7635841369629,-15.9975833892822
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,23.8875503540039,0.370110929012299,12.8724489212036,0.0194019600749016,7.42201280593872,2.74696803092957,0.180335879325867,82.2912826538086,1.0,3.8417911529541,59.2726516723633,0.980598032474518,375.117309570312,6.51654815673828,0.43765652179718,1.0,-0.315234631299973,167.420837402344,215.118499755859,-0.0460778474807739,0.56234347820282,47.6976547241211,-120.589645385742,154.945236206055,64.0450592041016,0.405043959617615,275.534881591797,-17.6265888214111,17.0349750518799,-46.1302833557129,0.0445313043892384,34.661563873291,-6.74286365509033
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,38.2267570495605,0.170144110918045,17.2892417907715,0.17059987783432,86.2587203979492,1.85583066940308,0.193659320473671,79.1642074584961,3.0,10.8311195373535,124.604217529297,0.82940012216568,419.361297607422,11.4079971313477,0.69034343957901,0.0,-1.08659851551056,349.051452636719,156.568572998047,-0.108648732304573,0.309656590223312,-192.482894897461,-549.405944824219,246.438461303711,176.487411499023,0.487398535013199,795.844421386719,-54.9349746704102,22.5623912811279,-277.790649414062,0.0446232184767723,77.4973678588867,-27.7762241363525
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,54.0342750549316,0.138440653681755,35.5637245178223,0.333691447973251,239.574127197266,4.38420724868774,0.108842618763447,295.419647216797,10.0,0.0,800.56396484375,0.666308581829071,478.376953125,22.7315807342529,0.426874577999115,2.0,-1.1567964553833,306.475067138672,411.476013183594,-0.0789917185902596,0.573125422000885,105.000953674316,-830.523254394531,1115.06750488281,220.034103393555,1.55312466621399,1945.5908203125,-56.7121887207031,31.6617412567139,-596.275085449219,0.0441001355648041,88.3739318847656,-40.7165794372559
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,57.150203704834,0.131339818239212,47.5517959594727,0.149786829948425,95.6630172729492,1.66074156761169,0.122472636401653,333.539672851562,8.0,0.809617400169373,801.985778808594,0.850213170051575,542.998046875,14.5643644332886,0.182276248931885,2.0,-0.43827760219574,116.412750244141,522.248291015625,-0.0407614447176456,0.817723751068115,405.835571289062,-279.910858154297,1255.72985839844,74.3482894897461,1.96619141101837,1535.64074707031,-26.0327472686768,22.8045291900635,-178.768157958984,0.035706777125597,48.8372764587402,-16.6261024475098
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,28.3591022491455,0.286701619625092,20.8208980560303,0.185873508453369,90.944221496582,8.05879306793213,0.268463432788849,170.123138427734,2.0,2.21201705932617,192.326278686523,0.814126491546631,398.3359375,9.58547878265381,0.28936243057251,1.0,-0.327127754688263,141.579299926758,347.700866699219,-0.0495177023112774,0.71063756942749,206.121566772461,-160.05712890625,393.080078125,69.2719421386719,0.80338442325592,553.13720703125,-24.2280292510986,19.5909805297852,-78.3127746582031,0.0400404147803783,43.8190116882324,-11.8542947769165
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,37.8394813537598,0.236302256584167,26.4425182342529,0.163897067308426,81.9524307250977,6.04319858551025,0.179376974701881,179.30908203125,6.0,1.04361534118652,284.994598388672,0.836102962493896,418.071350097656,9.84137344360352,0.282831847667694,2.0,-0.449534118175507,141.422653198242,358.601104736328,-0.0499778240919113,0.717168152332306,217.178466796875,-224.777740478516,569.962097167969,70.7146835327148,1.13987004756927,794.739868164062,-24.9901008605957,19.6818103790283,-112.39421081543,0.0393617525696754,44.6719131469727,-12.495644569397
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,5.45599985122681,,6.74399995803833,,,,,,3.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,34.8618965148926,0.212946712970734,17.7181053161621,0.129474118351936,63.4405364990234,4.50315141677856,0.127654105424881,166.205337524414,5.0,4.84875679016113,244.789779663086,0.870525896549225,426.545715332031,13.1048564910889,0.307727366685867,3.0,-0.453225612640381,150.782180786133,339.204071044922,-0.0507456436753273,0.692272663116455,188.421890258789,-222.074325561523,499.584991455078,73.8811950683594,1.01958978176117,721.659301757812,-24.8646678924561,26.7453556060791,-108.813362121582,0.0545838922262192,51.6100234985352,-12.1833457946777
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,36.96630859375,0.206955119967461,30.8576908111572,0.175731018185616,118.016563415527,5.92331647872925,0.162674844264984,329.447082519531,6.0,1.18688976764679,565.088562011719,0.824268996715546,553.558471679688,17.5701637268066,0.26953974366188,1.0,-0.462331682443619,181.016159057617,490.558868408203,-0.0526826791465282,0.730460286140442,309.542724609375,-310.490417480469,841.437744140625,121.565933227539,1.25293183326721,1151.92810058594,-35.3803749084473,26.1626205444336,-208.517608642578,0.0389571078121662,61.5429954528809,-23.7605762481689
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,24.1187229156494,0.327276051044464,15.1972770690918,0.139943659305573,50.7307891845703,6.18877935409546,0.116597458720207,103.605445861816,1.0,2.80893898010254,110.344291687012,0.860056340694427,311.777862548828,6.70018434524536,0.211601495742798,1.0,-0.225364789366722,76.7073745727539,285.801300048828,-0.0485332533717155,0.788398504257202,209.09391784668,-81.6966857910156,304.390777587891,27.8070888519287,0.839678645133972,386.087463378906,-17.5937252044678,18.4828262329102,-29.6157569885254,0.0509858876466751,36.0765495300293,-6.37787771224976
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,13.0203437805176,0.334810435771942,8.74565601348877,0.595755875110626,195.067825317383,15.5134792327881,0.179192587733269,74.1813430786133,3.0,4.28916358947754,87.0746459960938,0.404244095087051,132.361282348633,9.17085456848145,0.308073222637177,3.0,-0.361618757247925,100.872138977051,226.55696105957,-0.120624482631683,0.691926777362823,125.684829711914,-118.404502868652,265.934326171875,33.0284729003906,0.812189042568207,384.338836669922,-39.4959678649902,28.0086727142334,-38.7690811157227,0.0855411812663078,67.504638671875,-12.9321298599243
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,29.3011379241943,0.204338550567627,10.2588634490967,0.0,0.0,14.5371370315552,0.114716917276382,94.7605590820312,0.0,0.58444619178772,60.4652786254883,1.0,442.226165771484,5.95718765258789,0.515449821949005,0.0,-0.328900694847107,227.945388793945,214.280776977539,-0.0405026003718376,0.484550178050995,-13.6646194458008,-145.448501586914,136.729309082031,100.803413391113,0.3091841340065,282.177795410156,-17.9113082885742,13.4709072113037,-64.3211288452148,0.0304615795612335,31.3822154998779,-7.92084932327271
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,23.4679298400879,0.419594079256058,18.3120708465576,0.0208922326564789,7.39256000518799,3.0277259349823,0.146410778164864,80.810173034668,2.0,0.497277528047562,54.5334129333496,0.979107797145844,346.449951171875,3.82074904441833,0.354574650526047,0.0,-0.239278852939606,125.463592529297,228.378921508789,-0.0218659825623035,0.645425319671631,102.915336608887,-84.6670303344727,154.117736816406,44.3943557739258,0.435554623603821,238.784774780273,-7.73711395263672,10.7978792190552,-29.9587955474854,0.0305160600692034,18.5349941253662,-2.73772001266479
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,66.5182418823242,0.121905036270618,34.9157600402832,0.132421597838402,135.461669921875,1.72197163105011,0.137503206729889,514.727783203125,3.0,0.618373572826385,1309.66015625,0.867578387260437,887.495910644531,32.8871536254883,0.508116364479065,0.0,-1.29283833503723,519.781494140625,503.176055908203,-0.0651929527521133,0.491883605718613,-16.6054363250732,-1322.51867675781,1280.26831054688,531.714416503906,1.25153601169586,2602.78686523438,-66.6896209716797,32.1490898132324,-1352.88049316406,0.031427588313818,98.8387145996094,-68.2206573486328
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,69.9333038330078,0.160772353410721,51.6626930236816,0.124545335769653,88.9371490478516,0.0274716839194298,0.13330814242363,421.830749511719,4.0,0.448582649230957,827.341491699219,0.875454664230347,625.157409667969,13.2851047515869,0.172769024968147,0.0,-0.338853895664215,123.373420715332,590.721130371094,-0.0341440364718437,0.827230989933014,467.347717285156,-241.973709106445,1158.58813476562,88.1002883911133,1.62245762348175,1400.56188964844,-24.3820686340332,18.6041259765625,-172.792114257812,0.0260527487844229,42.9861946105957,-17.4111022949219
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,24.9851379394531,0.274479508399963,12.7768630981445,0.365398794412613,147.697219848633,13.7967672348022,0.198022246360779,101.395378112793,5.0,1.40742230415344,128.304809570312,0.634601235389709,256.511077880859,7.74978256225586,0.37940576672554,2.0,-0.48009666800499,153.358963012695,250.849334716797,-0.0962453559041023,0.620594263076782,97.4903793334961,-194.059051513672,317.422515869141,61.9889602661133,0.785294413566589,511.481567382812,-38.9031715393066,19.1727447509766,-78.4402770996094,0.0474328361451626,58.0759162902832,-15.7249841690063
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,27.9979648590088,0.270457625389099,8.58403491973877,0.29206794500351,133.63981628418,7.04762840270996,0.243359208106995,92.4861297607422,3.0,5.40324306488037,112.018714904785,0.70793205499649,323.924285888672,10.4023427963257,0.558253884315491,1.0,-0.67615419626236,255.436935424805,202.127151489258,-0.0921201109886169,0.441746115684509,-53.3097763061523,-309.383880615234,244.815353393555,116.878768920898,0.535040557384491,554.19921875,-42.1508560180664,22.7341766357422,-141.562957763672,0.0496852286159992,64.8850326538086,-19.2867183685303
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,34.8903427124023,0.242245644330978,22.093656539917,0.0628029480576515,29.3528003692627,3.51153016090393,0.231343492865562,114.44319152832,2.0,0.254886478185654,147.168518066406,0.937197029590607,438.026550292969,5.948166847229,0.476096928119659,0.0,-0.612238049507141,222.517868041992,244.861480712891,-0.0665799155831337,0.523903071880341,22.3436126708984,-286.147399902344,314.880249023438,104.00025177002,0.673714518547058,601.027648925781,-31.1180763244629,12.7266368865967,-133.739395141602,0.027229780331254,43.8447113037109,-14.5439462661743
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,40.7893104553223,0.145919770002365,28.9706916809082,0.0198205709457397,13.1769847869873,0.614569962024689,0.280433714389801,204.752365112305,4.0,3.69527077674866,272.112091064453,0.98017942905426,651.636596679688,10.6044473648071,0.536735355854034,0.0,-0.713311314582825,356.828948974609,307.984619140625,-0.0484678819775581,0.463264644145966,-48.844310760498,-474.219024658203,409.305847167969,237.224716186523,0.615670144557953,883.52490234375,-32.2221069335938,15.9510087966919,-315.267242431641,0.0239932052791119,48.1731147766113,-21.4216938018799
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,27.7879295349121,0.0995416045188904,10.9320697784424,0.0,0.0,1.34609317779541,0.100572310388088,86.0458984375,0.0,1.41056478023529,53.3543357849121,1.0,389.466217041016,5.32717657089233,0.432728976011276,0.0,-0.268321514129639,168.533325195312,220.932891845703,-0.024473050609231,0.567270994186401,52.3995742797852,-104.502174377441,136.99348449707,65.6380386352539,0.351746767759323,241.495651245117,-9.53142642974854,13.6781482696533,-40.700065612793,0.0351202450692654,23.2095756530762,-3.71216869354248
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,38.3447570800781,0.19281043112278,14.7152423858643,0.127885967493057,75.2333526611328,5.97972297668457,0.184768676757812,111.148681640625,2.0,2.40855479240417,125.503662109375,0.872114062309265,513.051330566406,9.19561290740967,0.67883425951004,0.0,-0.766506493091583,399.347808837891,188.936889648438,-0.0856339484453201,0.32116574048996,-210.410919189453,-450.924041748047,213.338302612305,234.930206298828,0.362644672393799,664.262329101562,-50.377140045166,15.6312294006348,-265.271697998047,0.0265708584338427,66.0083694458008,-29.636100769043
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,11.9207582473755,0.288775503635406,7.21924209594727,0.269797414541245,85.9421920776367,16.4829616546631,0.196890890598297,68.8678894042969,4.0,8.46734428405762,66.2569198608398,0.730202555656433,232.601226806641,9.1962776184082,0.321297466754913,4.0,-0.309116214513779,102.347198486328,216.196228027344,-0.0819663405418396,0.678702533245087,113.849029541016,-98.4669418334961,207.999649047852,32.6020278930664,0.652971088886261,306.466583251953,-26.1098384857178,28.8697776794434,-31.3659954071045,0.0906305909156799,54.9796142578125,-8.31711673736572
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,19.9023780822754,0.46854367852211,4.53962087631226,0.17668391764164,69.0100173950195,13.4903717041016,0.286295801401138,50.6798095703125,0.0,11.5142116546631,38.5814933776855,0.823316097259521,321.574554443359,6.50916147232056,0.667796075344086,1.0,-0.508379399776459,260.830841064453,129.75373840332,-0.0956593155860901,0.332203924655914,-131.077117919922,-198.565155029297,98.7788467407227,101.876510620117,0.252900004386902,297.343994140625,-37.3630523681641,16.6651782989502,-77.5564880371094,0.0426672697067261,54.0282325744629,-14.593433380127
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,50.4982376098633,0.179410561919212,33.6617622375488,0.0497960485517979,44.2910652160645,0.0,0.198905199766159,552.231811523438,4.0,3.25275611877441,801.746337890625,0.950203955173492,845.158386230469,22.3817443847656,0.30196225643158,0.0,-0.43839767575264,268.580169677734,620.869262695312,-0.0225340723991394,0.69803774356842,352.289093017578,-389.932586669922,901.396240234375,238.888473510742,1.01343166828156,1291.32885742188,-20.0429172515869,25.163595199585,-346.825286865234,0.028291204944253,45.2065124511719,-17.8271617889404
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,50.4314460754395,0.239826425909996,28.3665542602539,0.0105521725490689,9.33277988433838,1.05864751338959,0.0527256280183792,530.579406738281,1.0,0.358160376548767,760.709289550781,0.989447832107544,875.108825683594,28.3484020233154,0.321715235710144,0.0,-0.461253821849823,284.538330078125,599.903259277344,-0.0287180915474892,0.678284764289856,315.364929199219,-407.952056884766,860.101257324219,251.657531738281,0.972479462623596,1268.05334472656,-25.3994750976562,32.052318572998,-360.809753417969,0.0362401753664017,57.451789855957,-22.4643516540527
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,21.7287578582764,0.194819450378418,9.0712423324585,0.0,0.0,8.66079711914062,0.202244848012924,60.8918228149414,0.0,0.604231178760529,39.6050796508789,1.0,394.716217041016,3.00463151931763,0.609168946743011,0.0,-0.396213889122009,240.448867797852,154.267349243164,-0.0620265901088715,0.390831053256989,-86.181510925293,-156.392044067383,100.338119506836,94.909065246582,0.254203170537949,256.730163574219,-24.4829006195068,7.61213064193726,-61.7304763793945,0.0192850716412067,32.0950317382812,-9.66379737854004
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,34.9871368408203,0.200257673859596,16.4908638000488,0.113073386251926,83.9859466552734,2.00749516487122,0.250377357006073,257.960876464844,4.0,1.13386034965515,363.381561279297,0.886926591396332,658.770141601562,20.7617111206055,0.532414138317108,0.0,-0.749995470046997,395.453857421875,347.30224609375,-0.0659401565790176,0.467585861682892,-48.1515998840332,-557.063720703125,489.234039306641,293.725769042969,0.658673882484436,1046.29772949219,-48.9774551391602,27.9522609710693,-413.762481689453,0.0376331619918346,76.9297180175781,-36.378303527832
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,27.4759292602539,0.230232909321785,16.6800708770752,0.184457823634148,88.4561996459961,2.07849669456482,0.214623674750328,154.036209106445,4.0,0.283484250307083,210.823394775391,0.815542161464691,391.0908203125,8.65737915039062,0.330176383256912,0.0,-0.451899617910385,158.335098266602,321.2119140625,-0.0573295541107655,0.669823586940765,162.876815795898,-216.707122802734,439.630310058594,75.9291229248047,0.916761636734009,656.33740234375,-27.4922161102295,18.053243637085,-103.921249389648,0.0376464538276196,45.5454597473145,-13.1838102340698
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,54.4178237915039,0.166620895266533,34.1001739501953,0.12508936226368,101.316101074219,0.170826256275177,0.148996785283089,397.860778808594,5.0,0.477946281433105,712.951171875,0.874910652637482,708.633666992188,15.0061950683594,0.39352211356163,0.0,-0.705176413059235,318.733123779297,491.216613769531,-0.0454215109348297,0.606477916240692,172.483489990234,-571.157470703125,880.2412109375,258.157806396484,1.08678495883942,1451.39868164062,-36.7891426086426,18.5273170471191,-462.608856201172,0.0228746496140957,55.3164596557617,-29.7973556518555
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,46.0374450683594,0.18797579407692,29.7985534667969,0.11186183989048,77.385383605957,3.16917562484741,0.177267998456955,342.458892822266,4.0,0.735878825187683,567.988708496094,0.888138175010681,614.408935546875,14.4148969650269,0.284426242113113,0.0,-0.47173810005188,196.764465332031,495.029876708984,-0.038994736969471,0.715573728084564,298.265411376953,-326.345733642578,821.036926269531,136.120544433594,1.1868222951889,1147.38269042969,-26.97633934021,20.8369674682617,-225.764144897461,0.030120175331831,47.813304901123,-18.6620788574219
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,23.841516494751,0.127306953072548,13.118483543396,0.0,0.0,1.74958717823029,0.127917096018791,93.4958953857422,0.0,1.72617089748383,45.3437576293945,1.0,354.590759277344,3.83593153953552,0.256402790546417,0.0,-0.124350547790527,90.9180526733398,263.672698974609,-0.0155078442767262,0.743597209453583,172.754638671875,-44.0935516357422,127.876319885254,32.2387008666992,0.360630720853806,171.969863891602,-5.49893808364868,10.8179121017456,-15.6351652145386,0.0305081643164158,16.3168506622314,-1.94987261295319
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,51.893482208252,0.171221300959587,33.0725173950195,0.0939860269427299,76.3054504394531,1.40434217453003,0.128920406103134,439.128570556641,5.0,0.291914850473404,824.762023925781,0.906013965606689,735.575317382812,21.4269275665283,0.333796083927155,0.0,-0.626928746700287,271.002624511719,540.878173828125,-0.043093603104353,0.666203916072845,269.875549316406,-508.991394042969,1015.86596679688,220.02180480957,1.25125014781952,1524.85729980469,-34.9868698120117,26.391716003418,-413.240325927734,0.032506886869669,61.3785858154297,-28.4051647186279
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,22.9287929534912,0.362385421991348,3.19320702552795,0.149460092186928,57.0122413635254,10.0623168945312,0.221260190010071,25.611234664917,0.0,6.47083139419556,25.1717643737793,0.850539922714233,324.4423828125,4.26493215560913,0.823987007141113,1.0,-0.809848010540009,314.313659667969,67.1409759521484,-0.12006713449955,0.176012992858887,-247.17268371582,-308.920257568359,65.988883972168,119.89640045166,0.172992751002312,374.909149169922,-45.800163269043,11.1807069778442,-117.839065551758,0.0293107107281685,56.9808692932129,-17.4706840515137
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,57.6602401733398,0.164218008518219,32.0377616882324,0.0428270362317562,32.4495506286621,1.590092420578,0.201191753149033,376.122955322266,3.0,1.66405594348907,611.175415039062,0.957172989845276,725.238891601562,16.805061340332,0.344838291406631,0.0,-0.560339868068695,261.279998779297,496.408447265625,-0.0359577760100365,0.655161738395691,235.128463745117,-424.563018798828,806.631530761719,197.968826293945,1.06459522247314,1231.19458007812,-27.2447910308838,22.1793823242188,-321.686492919922,0.0292724315077066,49.4241714477539,-20.6430625915527
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,46.626651763916,0.242067709565163,27.8113460540771,0.0545331835746765,31.5481510162354,0.372265934944153,0.168674886226654,242.560775756836,2.0,0.0954827591776848,333.419616699219,0.945466816425323,546.964782714844,10.0652713775635,0.275239616632462,0.0,-0.378339350223541,159.229675292969,419.283233642578,-0.0260550379753113,0.724760353565216,260.053558349609,-218.874206542969,576.339111328125,92.1164245605469,0.99624240398407,795.213256835938,-15.0731754302979,17.3985252380371,-126.621551513672,0.0300745666027069,32.4717025756836,-8.72002696990967
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,58.1174468994141,0.186276659369469,33.1565551757812,0.127813547849655,85.8995666503906,4.50920534133911,0.111945398151875,309.962677001953,3.0,0.211231902241707,628.99072265625,0.872186481952667,586.169799804688,17.8986377716064,0.313751816749573,0.0,-0.636679828166962,210.862991333008,461.206390380859,-0.057621244341135,0.686248183250427,250.343383789062,-427.893005371094,935.901428222656,141.714569091797,1.3925666809082,1363.79443359375,-38.7254753112793,26.6321277618408,-287.573791503906,0.0396270528435707,65.3576049804688,-26.0262050628662
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,45.9534454345703,0.264784634113312,29.3245544433594,0.0709047392010689,38.7882118225098,2.51861572265625,0.158021047711372,204.192794799805,3.0,0.0,294.774291992188,0.929095268249512,508.258636474609,8.74712753295898,0.317674875259399,0.0,-0.458597868680954,173.78303527832,373.263824462891,-0.0455191656947136,0.682325124740601,199.480773925781,-250.874526977539,538.846496582031,95.0674667358398,0.985009789466858,789.721008300781,-24.9011173248291,15.9897232055664,-137.240127563477,0.0292291659861803,40.8908386230469,-13.6220779418945
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,29.0055503845215,0.195450514554977,25.2584495544434,0.163984954357147,77.3136215209961,4.18578910827637,0.310289740562439,90.8910446166992,4.0,1.01420485973358,133.319961547852,0.836015045642853,394.154174804688,5.53360557556152,0.591100037097931,0.0,-0.867031872272491,278.684631347656,192.783157348633,-0.0849924013018608,0.408899962902069,-85.9014739990234,-408.777587890625,282.776397705078,131.390823364258,0.599778831005096,691.553955078125,-40.0711822509766,11.7369756698608,-192.725463867188,0.024894542992115,51.8081550598145,-18.8922710418701
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,59.1452751159668,0.149161353707314,27.170726776123,0.154783949255943,152.927505493164,1.97954297065735,0.129923895001411,333.999969482422,3.0,0.539342939853668,687.219360351562,0.845216035842896,835.078796386719,18.8150501251221,0.657841801643372,0.0,-1.35353791713715,649.951843261719,338.054473876953,-0.0643406510353088,0.342158228158951,-311.897338867188,-1337.30395507812,695.561706542969,642.156494140625,0.704005300998688,2032.86560058594,-63.5689659118652,19.0434513092041,-1321.26477050781,0.0192746259272099,82.612419128418,-62.8065376281738
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,41.6143074035645,0.185599327087402,22.2476902008057,0.204504430294037,129.788131713867,4.96323299407959,0.163991138339043,214.324890136719,6.0,1.23259472846985,387.160308837891,0.795495569705963,504.85888671875,14.7214946746826,0.467881768941879,1.0,-0.845189988613129,296.939758300781,337.707244873047,-0.0730293318629265,0.532118201255798,40.7674674987793,-536.397277832031,610.040405273438,188.451934814453,0.961227834224701,1146.43774414062,-46.3478469848633,23.1963520050049,-340.422943115234,0.0365500040352345,69.5441970825195,-29.4145221710205
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,46.2586517333984,0.201694160699844,37.6853485107422,0.0469449982047081,38.6055908203125,1.55088555812836,0.195726349949837,528.504577636719,4.0,1.32262086868286,808.154296875,0.953055024147034,783.752380371094,20.3259754180908,0.218503639101982,0.0,-0.334121316671371,179.688201904297,642.669738769531,-0.0174515694379807,0.781496345996857,462.981536865234,-274.767333984375,982.728088378906,147.768020629883,1.19501256942749,1257.49548339844,-14.3514375686646,24.7166996002197,-225.957092285156,0.0300558898597956,39.0681381225586,-11.8020181655884
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,37.8338966369629,0.420945674180984,24.6541042327881,0.0168287996202707,8.34430694580078,3.51250004768372,0.125902980566025,156.504302978516,1.0,0.110972538590431,126.86026763916,0.983171224594116,487.490661621094,6.4717698097229,0.363421440124512,0.0,-0.294584482908249,180.197052001953,315.637908935547,-0.0222394242882729,0.636578559875488,135.440856933594,-146.065277099609,255.851806640625,89.3479995727539,0.51600193977356,401.917083740234,-11.0270843505859,13.0522661209106,-72.4242706298828,0.0263238102197647,24.0793495178223,-5.467613697052
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,35.3923072814941,,19.7276916503906,,,,,,3.0,,,,,,,1.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,55.7060317993164,0.157860830426216,35.2959671020508,0.236259073019028,154.408538818359,3.35828590393066,0.129117384552956,300.556457519531,6.0,0.389814496040344,630.272827148438,0.763740956783295,499.1474609375,15.3811006546021,0.296343892812729,1.0,-0.621438980102539,193.677322387695,459.878662109375,-0.0564371533691883,0.703656077384949,266.201354980469,-406.145172119141,964.374633789062,126.578979492188,1.47558069229126,1370.51977539062,-36.8848419189453,23.5344791412354,-265.438629150391,0.0360098890960217,60.419319152832,-24.1063079833984
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,36.6558609008789,0.364110440015793,25.8241405487061,0.0150877712294459,6.33227252960205,1.14746129512787,0.0588592812418938,169.395202636719,2.0,1.16146242618561,128.245834350586,0.984912216663361,413.363433837891,5.73856925964355,0.0383167006075382,0.0,-0.0290088336914778,16.0813541412354,403.614349365234,-0.00506427185609937,0.96168327331543,387.532989501953,-12.1748828887939,305.568634033203,6.74927568435669,0.728071868419647,317.743499755859,-2.12545323371887,13.6731672286987,-5.10974597930908,0.0325787626206875,15.798620223999,-0.892043590545654
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,49.0946884155273,0.231605246663094,22.9453125,0.0819599106907845,59.5814247131348,3.47601532936096,0.189310237765312,230.173004150391,3.0,0.0,368.638702392578,0.918040096759796,667.376770019531,13.7972841262817,0.564452469348907,1.0,-0.904011487960815,410.333343505859,316.624816894531,-0.0494612269103527,0.435547530651093,-93.7085113525391,-657.178527832031,507.097564697266,298.295166015625,0.697560846805573,1164.27612304688,-35.956241607666,18.9794750213623,-477.741302490234,0.026108069345355,54.9357147216797,-26.1386833190918
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,29.4303092956543,0.192818626761436,31.2716903686523,0.246692895889282,113.238792419434,3.67365002632141,0.279719978570938,158.943237304688,6.0,0.184911638498306,260.2490234375,0.753307104110718,345.788543701172,8.6973762512207,0.245663836598396,0.0,-0.402242809534073,112.766418457031,346.260925292969,-0.060984380543232,0.754336178302765,233.494506835938,-184.640441894531,566.95751953125,51.7628707885742,1.23512804508209,751.597961425781,-27.9934978485107,18.9474029541016,-84.755012512207,0.0412772856652737,46.9408988952637,-12.849781036377
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,51.9745826721191,0.166773527860641,36.7634162902832,0.210504934191704,139.624053955078,2.95895147323608,0.136126726865768,354.570587158203,5.0,5.2271032333374,671.905334472656,0.789495050907135,523.657531738281,21.3759860992432,0.194052368402481,3.0,-0.367725968360901,128.711364746094,534.570251464844,-0.0441297851502895,0.805947601795197,405.858856201172,-243.905868530273,1013.00158691406,85.3718872070312,1.52725720405579,1256.90747070312,-29.2704753875732,32.2276191711426,-161.778274536133,0.0485881380736828,61.4980926513672,-19.4145679473877
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,51.8490333557129,0.198096320033073,30.0689678192139,0.0705868452787399,57.9616470336914,1.00983893871307,0.171487107872963,457.478393554688,3.0,0.0647164583206177,709.59130859375,0.929413139820099,763.177856445312,20.3534698486328,0.321520537137985,0.0,-0.498708099126816,264.013214111328,557.126281738281,-0.0426463969051838,0.678479433059692,293.113067626953,-409.508911132812,864.154418945312,216.79167175293,1.05238437652588,1273.66333007812,-35.0186386108398,24.7868614196777,-336.263946533203,0.0301859322935343,59.8055000305176,-28.7551879882812
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,52.7548599243164,0.145881503820419,33.4991416931152,0.084967315196991,86.7972564697266,1.16742563247681,0.183580607175827,601.515075683594,3.0,3.06565546989441,1369.880859375,0.915032684803009,934.73974609375,37.8752136230469,0.423580974340439,0.0,-0.964656591415405,432.70361328125,588.833374023438,-0.0470494851469994,0.576419055461884,156.129730224609,-985.432373046875,1340.99975585938,442.022766113281,1.31272757053375,2326.43212890625,-48.0627899169922,37.0766944885254,-1006.65563964844,0.0362950079143047,85.1394882202148,-49.0979194641113
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,50.6938934326172,0.123649261891842,32.7041053771973,0.215313032269478,194.709701538086,3.33123540878296,0.108797632157803,449.870544433594,9.0,1.65602481365204,1217.85778808594,0.784686982631683,709.600158691406,31.5827026367188,0.449885547161102,2.0,-1.21789836883545,406.835906982422,497.473907470703,-0.0761319473385811,0.550114452838898,90.6379928588867,-1101.357421875,1346.72619628906,367.905731201172,1.48923099040985,2448.08374023438,-68.8468704223633,34.9246482849121,-995.968383789062,0.0386202223598957,103.771514892578,-62.2588996887207
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,50.521068572998,0.120164826512337,36.6569328308105,0.153435260057449,117.180046081543,1.39281833171844,0.100263960659504,398.559753417969,11.0,0.340541988611221,1168.77099609375,0.846564769744873,646.530029296875,25.7525959014893,0.316660672426224,4.0,-0.928602993488312,241.836944580078,521.873107910156,-0.0571804009377956,0.683339357376099,280.036193847656,-709.183471679688,1530.3857421875,184.693298339844,2.00388312339783,2239.56909179688,-43.669246673584,33.7203826904297,-541.610534667969,0.0441533848643303,77.3896255493164,-33.350643157959
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,32.655101776123,0.323155164718628,15.3048982620239,0.0586330220103264,27.1256885528564,7.06213712692261,0.125547036528587,143.284881591797,2.0,1.44422590732574,145.772842407227,0.941366970539093,435.509338378906,9.86882305145264,0.330541968345642,2.0,-0.336281418800354,152.920288085938,309.714721679688,-0.0328945331275463,0.669458031654358,156.79443359375,-155.575561523438,315.092529296875,70.7462844848633,0.681082308292389,470.668090820312,-15.2181625366211,21.3317680358887,-71.9747009277344,0.0461092814803123,36.5499305725098,-7.04045486450195
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,49.0152740478516,0.178589627146721,26.2247257232666,0.0560145564377308,31.4976234436035,0.0,0.244504541158676,181.462097167969,2.0,0.0,308.942413330078,0.943985462188721,530.813781738281,9.48105239868164,0.426105439662933,0.0,-0.72545200586319,239.603958129883,322.707458496094,-0.0562912039458752,0.573894560337067,83.1035232543945,-407.929931640625,549.415161132812,134.732040405273,0.977065563201904,957.345092773438,-31.6531867980957,16.8608570098877,-229.383666992188,0.0299849081784487,48.5140419006348,-17.7989482879639
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,41.8937225341797,0.199034810066223,21.142276763916,0.0235919076949358,19.052360534668,2.13127541542053,0.241636574268341,314.305572509766,0.0,0.0,542.032775878906,0.976408064365387,788.527954101562,15.9088249206543,0.518073678016663,0.0,-0.893439114093781,418.386077880859,389.194213867188,-0.0606393367052078,0.481926321983337,-29.1918830871582,-721.523864746094,671.181274414062,337.88037109375,0.831101596355438,1392.705078125,-48.971134185791,19.6993732452393,-582.6884765625,0.0243930816650391,68.6705093383789,-39.5481262207031
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,25.0331726074219,0.223618224263191,9.82682800292969,0.336363822221756,147.266815185547,8.56548881530762,0.193657428026199,55.0115394592285,3.0,3.94040131568909,81.1126708984375,0.663636207580566,290.553192138672,8.25292110443115,0.713012754917145,1.0,-1.05131340026855,312.171264648438,125.648750305176,-0.121835857629776,0.286987215280533,-186.522521972656,-460.286071777344,185.264862060547,136.674835205078,0.423153042793274,645.550903320312,-53.3421783447266,18.8500328063965,-201.522445678711,0.0430542938411236,72.1922073364258,-23.3542728424072
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,20.7063446044922,0.191934525966644,11.6196556091309,0.75558078289032,273.685302734375,4.84294462203979,0.155998602509499,68.0193481445312,6.0,1.40310049057007,139.266647338867,0.24441921710968,88.5331573486328,10.3802118301392,0.481568604707718,4.0,-0.985990643501282,174.433044433594,187.785430908203,-0.160705074667931,0.51843136548996,13.3523826599121,-357.144012451172,384.482452392578,63.1828727722168,1.06146562099457,741.62646484375,-58.2103462219238,28.6573219299316,-129.364166259766,0.0791161209344864,86.8676681518555,-21.0848636627197
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,19.6915512084961,0.297334164381027,7.95044898986816,0.340888977050781,115.653930664062,8.15443325042725,0.265142470598221,65.0212097167969,3.0,2.48483514785767,71.6491165161133,0.659111022949219,223.617614746094,6.97170639038086,0.435114860534668,2.0,-0.479468107223511,147.622085571289,191.649459838867,-0.0806389823555946,0.564885139465332,44.0273666381836,-162.669876098633,211.185165405273,50.0839729309082,0.622466444969177,373.855041503906,-27.358512878418,20.5490455627441,-55.1892623901367,0.0605681352317333,47.9075584411621,-9.2819652557373
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,43.4876861572266,0.175284057855606,25.5923118591309,0.0247783288359642,15.409839630127,0.0,0.270110368728638,194.472610473633,1.0,4.16235733032227,300.080596923828,0.975221693515778,606.498107910156,10.7844181060791,0.497187316417694,0.0,-0.7671839594841,309.204742431641,312.703216552734,-0.0643421187996864,0.502812683582306,3.49846601486206,-477.117797851562,482.51611328125,192.296875,0.77586418390274,959.633911132812,-40.0148735046387,17.3408584594727,-296.723358154297,0.0278833210468292,57.3557319641113,-24.8855686187744
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,25.176965713501,0.180160999298096,11.0430345535278,0.326503962278366,149.003601074219,4.54074096679688,0.156022682785988,75.5089111328125,4.0,0.471043467521667,138.190933227539,0.673496007919312,307.357147216797,9.95659351348877,0.637438535690308,2.0,-1.16659379005432,290.901947021484,165.45881652832,-0.126942425966263,0.36256143450737,-125.44312286377,-532.387634277344,302.810729980469,132.756225585938,0.663533627986908,835.198303222656,-57.9315414428711,21.8173751831055,-242.960815429688,0.0478072986006737,79.7489166259766,-26.4376831054688
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,17.8407573699951,0.51353257894516,6.31924200057983,0.0559499599039555,19.5269622802734,10.0277309417725,0.210716232657433,71.447883605957,1.0,6.49809551239014,42.0787696838379,0.944050014019012,329.480651855469,5.75970554351807,0.413430362939835,1.0,-0.243487119674683,144.290344238281,204.717269897461,-0.0497585795819759,0.586569666862488,60.426929473877,-84.9788589477539,120.566909790039,50.3584251403809,0.345456391572952,205.545776367188,-17.3661231994629,16.5030937194824,-29.6582698822021,0.0472857728600502,33.8692169189453,-6.06090927124023
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,24.9200000762939,0.25,14.3599996566772,0.0,0.0,20.1342144012451,0.5,1.60727405548096,0.0,0.849113583564758,0.222050443291664,1.0,327.614654541016,0.111025221645832,0.985025107860565,0.0,-0.136084616184235,322.708648681641,4.90598964691162,-0.0340211540460587,0.0149748791009188,-317.802673339844,-44.583309173584,0.677779376506805,105.724075317383,0.00206883111968637,45.2610893249512,-11.145827293396,0.338889688253403,-14.6061449050903,0.00103441555984318,11.4847173690796,-3.65153622627258
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,32.8611030578613,0.267842322587967,20.094898223877,0.14320033788681,68.5417785644531,3.82917809486389,0.225141242146492,150.486434936523,3.0,0.594752609729767,196.532196044922,0.85679966211319,410.100799560547,7.20274209976196,0.343137115240097,0.0,-0.448130011558533,164.240020751953,314.402557373047,-0.0505889877676964,0.656862914562225,150.162521362305,-214.494110107422,410.603271484375,78.6122665405273,0.857849478721619,625.097351074219,-24.2140426635742,15.0482692718506,-102.666007995605,0.0314394719898701,39.2623138427734,-11.5898723602295
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,62.6722373962402,0.107488229870796,29.337760925293,0.355510741472244,287.723175048828,2.17953372001648,0.0630701333284378,360.234222412109,9.0,2.07751321792603,1251.85754394531,0.644489228725433,521.600280761719,34.6577186584473,0.450027853250504,6.0,-1.56390130519867,364.218078613281,445.105377197266,-0.0832909047603607,0.549972176551819,80.8872756958008,-1265.70202636719,1546.79516601562,294.770233154297,1.91121995449066,2812.4970703125,-67.4092788696289,42.8230743408203,-1024.3623046875,0.0529121905565262,110.232353210449,-54.5559120178223
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,14.2235507965088,,18.0064487457275,,,,,,3.0,,,,,,,1.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,33.3110656738281,0.316909849643707,25.9889335632324,0.0579503290355206,27.1913509368896,7.02163124084473,0.309442311525345,178.153793334961,2.0,1.28456366062164,150.33854675293,0.94204968214035,442.026885986328,5.40731573104858,0.190819725394249,0.0,-0.161026939749718,89.5360946655273,379.682159423828,-0.0221017189323902,0.80918025970459,290.146057128906,-75.5567779541016,320.402191162109,42.0119705200195,0.682842552661896,395.958953857422,-10.370530128479,11.5240955352783,-35.4526176452637,0.0245602037757635,21.894624710083,-4.866042137146
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,41.7276878356934,0.176739528775215,25.5923118591309,0.0,0.0,0.0,0.277267694473267,240.599960327148,1.0,0.0,361.673797607422,1.0,743.48291015625,6.7707405090332,0.564735174179077,0.0,-0.848919153213501,419.870971679688,323.611968994141,-0.0595101602375507,0.435264825820923,-96.2590026855469,-631.156860351562,486.458770751953,312.166900634766,0.654297173023224,1117.61560058594,-44.2447891235352,9.10678672790527,-469.254364013672,0.0122488178312778,53.3515739440918,-32.8952445983887
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,41.5411376953125,0.124397866427898,11.9388628005981,0.0,0.0,8.82912158966064,0.265073329210281,155.484619140625,0.0,0.0,162.994430541992,1.0,646.623291015625,10.2076559066772,0.628135502338409,0.0,-0.658474028110504,406.167053222656,240.456253051758,-0.0630123019218445,0.371864497661591,-165.710800170898,-425.78466796875,252.07014465332,262.637084960938,0.389825314283371,677.854797363281,-40.7452239990234,15.7860927581787,-275.322296142578,0.0244131200015545,56.5313148498535,-26.3468112945557
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,18.5683097839355,0.617441117763519,13.5516910552979,0.0812227502465248,22.9139919281006,14.1480407714844,0.221564680337906,68.2881088256836,1.0,3.66629552841187,36.4401817321777,0.918777227401733,259.198974609375,2.68328166007996,0.141976833343506,1.0,-0.0757622644305229,40.0535049438477,242.059448242188,-0.030004320666194,0.858023166656494,202.005950927734,-21.3735160827637,129.168762207031,11.2996129989624,0.457861840724945,150.542282104492,-8.46460723876953,9.51137256622314,-6.02974605560303,0.0337147675454617,17.975980758667,-2.38797545433044
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,60.2226181030273,0.181991517543793,33.2133827209473,0.0717435777187347,65.9786834716797,2.10426211357117,0.15588952600956,441.916320800781,2.0,0.411811292171478,754.183776855469,0.928256392478943,853.667114257812,19.8073635101318,0.477484852075577,0.0,-0.814885795116425,439.116943359375,480.528839111328,-0.0418696515262127,0.522515118122101,41.4119186401367,-749.406311035156,820.080749511719,403.83203125,0.891735434532166,1569.48706054688,-38.5052452087402,21.5380363464355,-689.188354492188,0.023419925943017,60.043285369873,-35.4111862182617
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,28.0787239074707,0.209595710039139,16.58127784729,0.205013036727905,85.5824508666992,7.0375075340271,0.1807641685009,117.445411682129,5.0,1.09147953987122,182.466186523438,0.794986963272095,331.866363525391,9.16481590270996,0.326047003269196,3.0,-0.506554901599884,136.107925415039,281.340881347656,-0.0614093169569969,0.673952996730804,145.232955932617,-211.460739135742,437.098327636719,56.8180923461914,1.04707050323486,648.55908203125,-25.6352462768555,21.954345703125,-88.2740325927734,0.0525917075574398,47.5895919799805,-10.7014026641846
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,45.5766868591309,0.142557471990585,30.9233112335205,0.118006244301796,69.551139831543,0.389748007059097,0.116432093083858,205.312423706055,9.0,0.117050305008888,507.502990722656,0.881993770599365,519.834106445312,14.512565612793,0.408960193395615,4.0,-1.01089119911194,241.035110473633,348.350128173828,-0.0693014338612556,0.591039776802063,107.315032958984,-595.804321289062,861.071716308594,142.062530517578,1.46096587181091,1456.87609863281,-40.8452415466309,24.6232242584229,-351.158264160156,0.0417778119444847,65.4684677124023,-24.0735816955566
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,28.0075168609619,0.304835230112076,15.9924840927124,0.286261171102524,117.917961120605,10.6433486938477,0.248006895184517,110.743423461914,2.0,0.327578246593475,130.929092407227,0.713738799095154,294.006439208984,6.44643831253052,0.347346156835556,1.0,-0.41065838932991,143.080352783203,268.844055175781,-0.0748775079846382,0.652653872966766,125.763694763184,-169.160217285156,317.847381591797,58.938289642334,0.771615862846375,487.007598876953,-30.8438720703125,15.6495666503906,-69.6812210083008,0.0379913561046124,46.4934387207031,-12.7053442001343
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,8.85700035095215,0.405199259519577,2.46300005912781,0.204216197133064,75.0364837646484,20.6753559112549,1.0,27.5711421966553,0.0,75.0364837646484,11.4966011047363,0.795783817768097,292.399993896484,11.4966011047363,0.795783817768097,0.0,-0.331825524568558,292.399993896484,75.0364837646484,-0.0777724608778954,0.204216197133064,-217.363525390625,-121.9248046875,31.2886753082275,107.438430786133,0.0851539671421051,153.213485717773,-28.5764408111572,31.2886753082275,-44.7996215820312,0.0851539671421051,59.8651161193848,-10.5000267028809
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,29.607723236084,0.227770626544952,18.9342765808105,0.119982033967972,64.6110992431641,5.59797763824463,0.283025085926056,122.235198974609,3.0,0.0,179.974624633789,0.880017936229706,473.895355224609,8.48289012908936,0.578483581542969,1.0,-0.851738035678864,311.517150878906,226.989303588867,-0.05933678150177,0.421516388654709,-84.5278472900391,-458.666412353516,334.210723876953,167.753982543945,0.62062531709671,792.877136230469,-31.953239440918,15.7526254653931,-246.994827270508,0.0292524360120296,47.7058639526367,-17.2070255279541
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,37.7830657958984,0.326492071151733,31.1249332427979,0.0475578531622887,24.5982608795166,3.1706600189209,0.316086024045944,195.823867797852,2.0,0.0696505904197693,186.42497253418,0.952442169189453,492.629913330078,5.7668662071228,0.268016517162323,0.0,-0.255152612924576,138.625686645508,378.602478027344,-0.0262015517801046,0.731983482837677,239.976791381836,-131.972122192383,360.430816650391,71.7011108398438,0.696850717067719,492.402923583984,-13.5521812438965,11.1495590209961,-68.2596969604492,0.0215563662350178,24.7017402648926,-7.00956964492798
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,32.7059288024902,0.205211356282234,18.4900703430176,0.22178241610527,122.728370666504,2.78627157211304,0.323438435792923,172.592864990234,2.0,6.27594041824341,264.567687988281,0.778217554092407,430.644470214844,17.041072845459,0.436379045248032,1.0,-0.668925642967224,241.480316162109,311.892547607422,-0.0780152678489685,0.563620984554291,70.4122314453125,-370.165283203125,478.100219726562,133.628646850586,0.863974869251251,848.265502929688,-43.1715316772461,30.7949180603027,-204.839416503906,0.0556494928896427,73.9664459228516,-23.8899536132812
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,24.2238941192627,0.444196999073029,19.3361053466797,0.117618732154369,42.3792190551758,1.94931948184967,0.192425072193146,104.627517700195,2.0,0.43570864200592,72.6546783447266,0.88238126039505,317.930877685547,3.70386147499084,0.194077923893929,0.0,-0.134770169854164,69.9282379150391,290.381866455078,-0.036811500787735,0.805922091007233,220.453628540039,-48.5590553283691,201.64485168457,25.1958503723145,0.559642493724823,250.203903198242,-13.2635555267334,10.2796497344971,-17.49631690979,0.0285300072282553,23.5432052612305,-4.77899312973022
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,38.2685508728027,0.168365985155106,15.8114490509033,0.225986480712891,154.313491821289,4.39210271835327,0.214147239923477,160.733367919922,2.0,0.0,312.773284912109,0.774013519287109,528.530395507812,20.13623046875,0.655282616615295,1.0,-1.27512359619141,447.455749511719,235.388153076172,-0.0969970896840096,0.344717353582382,-212.067596435547,-870.710388183594,458.045074462891,305.542419433594,0.670790314674377,1328.75549316406,-66.2338714599609,29.4887752532959,-594.559265136719,0.0431852340698242,95.7226486206055,-45.2273979187012
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,20.5987224578857,0.265893131494522,13.2812767028809,0.0,0.0,10.6012678146362,0.208365708589554,100.185256958008,0.0,0.471803069114685,47.8728218078613,1.0,372.642547607422,3.0843780040741,0.278528928756714,0.0,-0.13309308886528,103.791725158691,268.850830078125,-0.031094329431653,0.721471071243286,165.059097290039,-49.5961494445801,128.468475341797,38.6772117614746,0.34474989771843,178.064636230469,-11.5870695114136,8.27704238891602,-18.4816341400146,0.0222117472440004,19.8641128540039,-4.31783533096313
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,16.0739650726318,0.337058454751968,5.88603496551514,0.0,0.0,23.8549060821533,0.187653392553329,38.7326316833496,0.0,0.920625567436218,14.9854917526245,1.0,281.680511474609,2.44454622268677,0.511838614940643,0.0,-0.198028191924095,144.174957275391,137.505554199219,-0.0465525686740875,0.488161414861679,-6.66940498352051,-55.7806816101074,53.2003173828125,40.611270904541,0.188867583870888,108.980995178223,-13.1129503250122,8.67843627929688,-15.712329864502,0.0308095030486584,21.7913875579834,-3.69366240501404
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,71.3177185058594,0.211255982518196,44.686279296875,0.21796053647995,136.23828125,7.08723735809326,0.13934063911438,308.469177246094,3.0,0.705514132976532,573.060302734375,0.78203946352005,488.821105957031,14.1666631698608,0.210468962788582,2.0,-0.390999883413315,131.555603027344,493.503784179688,-0.0518992058932781,0.789531052112579,361.948181152344,-244.398147583008,916.809387207031,82.2300720214844,1.46675562858582,1161.20751953125,-32.4400863647461,22.6645069122314,-152.763366699219,0.0362597666680813,55.1045951843262,-20.2769813537598
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,56.7974472045898,0.162616550922394,33.1565551757812,0.0937875211238861,80.7789306640625,0.745612740516663,0.167861729860306,497.076721191406,5.0,0.786574721336365,1090.1845703125,0.906212508678436,780.518310546875,29.5394821166992,0.329934388399124,1.0,-0.723609387874603,284.171569824219,577.125671386719,-0.0427680872380733,0.670065641403198,292.9541015625,-623.242736816406,1265.74719238281,244.75617980957,1.46958243846893,1888.98999023438,-36.8360366821289,34.296501159668,-536.797241210938,0.0398195907473564,71.1325378417969,-31.7267742156982
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,25.7523441314697,0.237977474927902,22.27565574646,0.219090312719345,83.6606597900391,4.94067239761353,0.221727967262268,63.9803047180176,4.0,0.293150901794434,100.999908447266,0.780909657478333,298.194030761719,4.38632202148438,0.561216711997986,1.0,-0.885941982269287,214.303237915039,167.55143737793,-0.0995505079627037,0.438783258199692,-46.7517929077148,-338.301086425781,264.498291015625,81.8326950073242,0.692667365074158,602.799377441406,-38.0138282775879,11.4868879318237,-129.181854248047,0.0300818309187889,49.5007171630859,-14.5157585144043
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,44.7818603515625,0.151823908090591,29.0601406097412,0.222717717289925,121.546813964844,3.62332153320312,0.127113193273544,212.613555908203,7.0,0.455719351768494,469.776214599609,0.777282297611237,424.196990966797,13.9411869049072,0.28613954782486,3.0,-0.632234215736389,156.158889770508,389.584899902344,-0.0571143738925457,0.71386045217514,233.426025390625,-345.037872314453,860.799926757812,85.2227401733398,1.5772967338562,1205.83776855469,-31.1698150634766,25.545295715332,-188.302291870117,0.0468082204461098,56.7151107788086,-17.0107326507568
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,40.1473083496094,0.169446989893913,22.7326908111572,0.0,0.0,0.0,0.262456744909286,156.389419555664,1.0,0.0,248.353530883789,1.0,660.97705078125,7.38698720932007,0.642039954662323,0.0,-1.01958870887756,424.373687744141,236.603393554688,-0.0818954631686211,0.357960045337677,-187.770294189453,-673.9248046875,375.736999511719,280.501281738281,0.568456888198853,1049.66174316406,-54.1310272216797,11.1758594512939,-445.448852539062,0.0169080905616283,65.306884765625,-35.779369354248
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,25.6083087921143,0.471282511949539,13.5516910552979,0.0399932973086834,17.6125545501709,8.30048847198486,0.19353649020195,115.884368896484,1.0,4.09304094314575,74.3127746582031,0.960006713867188,422.775085449219,5.7522611618042,0.402477025985718,1.0,-0.25809508562088,177.245910644531,263.141723632812,-0.0287505425512791,0.597522974014282,85.8958206176758,-113.661880493164,168.744003295898,78.0569076538086,0.383171528577805,282.405883789062,-12.6613836288452,13.0618133544922,-50.055290222168,0.0296598095446825,25.7231979370117,-5.57591676712036
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,7.23400020599365,0.345452934503555,3.24600005149841,0.23177906870842,82.2067718505859,18.1401920318604,1.0,29.1568775177002,0.0,82.2067718505859,13.4574298858643,0.768220901489258,272.470520019531,13.4574298858643,0.768220901489258,0.0,-0.354574292898178,272.470520019531,82.2067718505859,-0.0820790603756905,0.23177906870842,-190.263748168945,-125.759460449219,37.9427452087402,96.6391143798828,0.106978215277195,163.702209472656,-29.1115779876709,37.9427452087402,-44.6040267944336,0.106978215277195,67.0543212890625,-10.325216293335
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,45.2835159301758,0.24654084444046,16.5984840393066,0.141639530658722,81.1685485839844,2.98401141166687,0.139135599136353,175.065887451172,3.0,1.99144291877747,266.580261230469,0.858360469341278,491.895690917969,13.886474609375,0.466916918754578,1.0,-0.710994184017181,267.573394775391,305.490844726562,-0.0653906613588333,0.533083081245422,37.9174766540527,-407.445343017578,465.183898925781,153.336730957031,0.811748266220093,872.629211425781,-37.4730491638184,24.2319679260254,-233.49235534668,0.0422849059104919,61.7050170898438,-21.4744644165039
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,35.3391036987305,0.254872262477875,19.2588977813721,0.0833005905151367,37.9090270996094,2.56224083900452,0.20617114007473,130.67985534668,1.0,0.194514125585556,148.356750488281,0.916699409484863,417.178100585938,5.894944190979,0.369014292955399,0.0,-0.418930381536484,167.933654785156,287.153472900391,-0.0476227477192879,0.630985736846924,119.219825744629,-190.649826049805,325.996368408203,76.424446105957,0.716338336467743,516.646179199219,-21.6724987030029,12.9534406661987,-86.7622833251953,0.0284636504948139,34.6259422302246,-9.86287593841553
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,54.372444152832,0.160077944397926,33.1095542907715,0.263500064611435,154.525054931641,3.2732458114624,0.130930811166763,243.156463623047,6.0,0.395289331674576,502.841644287109,0.736499905586243,431.907623291016,13.2304639816284,0.292951017618179,1.0,-0.605815589427948,171.796051025391,414.636627197266,-0.0612051971256733,0.707048952579498,242.840576171875,-355.270050048828,857.458435058594,100.74681854248,1.46215999126434,1212.72839355469,-35.8927268981934,22.5609264373779,-208.34196472168,0.0384714677929878,58.4536552429199,-21.0486679077148
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,44.1222724914551,0.207017943263054,22.3177261352539,0.00569771183654666,3.15141010284424,0.542649209499359,0.0632284507155418,223.294281005859,2.0,0.0,246.616653442383,0.994302272796631,549.949584960938,11.8900136947632,0.27009105682373,0.0,-0.298301219940186,149.387634277344,403.71337890625,-0.0167690552771091,0.72990894317627,254.325729370117,-164.990692138672,445.879943847656,82.6264572143555,0.80614560842514,610.870666503906,-9.27498149871826,21.4970016479492,-91.2565231323242,0.0388663224875927,30.7719821929932,-5.13000154495239
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,29.6115169525146,0.202075392007828,15.9924840927124,0.377588272094727,197.705490112305,7.15331315994263,0.165758773684502,165.294250488281,2.0,0.71937882900238,292.568420410156,0.622411727905273,325.895233154297,13.0160903930664,0.39708337187767,3.0,-0.70283180475235,207.913146972656,315.687591552734,-0.0912983268499374,0.602916598320007,107.774436950684,-368.003234863281,558.762451171875,108.863471984863,1.06715369224548,926.765686035156,-47.8038711547852,24.8588085174561,-192.686767578125,0.0474766492843628,72.6626815795898,-25.0301418304443
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,18.6351718902588,0.203294321894646,6.88482809066772,0.0,0.0,9.14176559448242,0.203030183911324,59.7743797302246,0.0,1.40470564365387,37.2578430175781,1.0,389.912261962891,4.01128005981445,0.606829166412354,0.0,-0.378241419792175,236.610137939453,153.302124023438,-0.0638893991708755,0.393170833587646,-83.3079986572266,-147.48095703125,95.5544281005859,92.257194519043,0.245066478848457,243.035385131836,-24.9112606048584,10.2876482009888,-57.5046348571777,0.0263845212757587,35.1989097595215,-9.71320533752441
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,44.9873085021973,0.149744272232056,26.2666912078857,0.135026216506958,113.221282958984,1.04907846450806,0.188470810651779,413.686706542969,3.0,2.66129183769226,917.821228027344,0.864973783493042,725.292053222656,29.2667465209961,0.411628544330597,0.0,-0.913254916667938,345.156036376953,493.357299804688,-0.0686184242367744,0.588371455669403,148.201278686523,-765.776489257812,1094.58154296875,289.417938232422,1.30538356304169,1860.35803222656,-57.537467956543,34.9031372070312,-642.11376953125,0.0416250228881836,92.4406051635742,-48.2459335327148
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,33.5287590026855,0.189888775348663,13.9872417449951,0.2152950912714,127.794662475586,3.07163977622986,0.179058328270912,151.129516601562,4.0,0.501171708106995,250.723052978516,0.784704923629761,465.784423828125,11.1870431900024,0.571064412593842,0.0,-0.947392821311951,338.971893310547,254.607208251953,-0.101976864039898,0.428935587406158,-84.3647003173828,-562.352600097656,422.391998291016,201.206634521484,0.711601853370667,984.744567871094,-60.5313339233398,18.8467597961426,-333.800750732422,0.0317510515451431,79.3780975341797,-35.9301338195801
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,24.1187229156494,0.305978894233704,11.3652772903442,0.321605503559113,117.549308776855,6.35245656967163,0.172405213117599,90.7612915039062,2.0,3.72242140769958,114.651626586914,0.678394496440887,247.958450317383,9.1311616897583,0.320628255605698,3.0,-0.40502455830574,117.192115783691,248.315643310547,-0.0774731934070587,0.67937171459198,131.123519897461,-148.039611816406,313.677673339844,42.8346252441406,0.858197093009949,461.71728515625,-28.3170528411865,24.9821281433105,-54.1096267700195,0.0683491080999374,53.2991828918457,-10.3501024246216
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,37.3391036987305,0.302229881286621,19.1368980407715,0.0898493602871895,44.9396476745605,11.370062828064,0.0859557464718819,169.851699829102,1.0,0.0162191540002823,207.934539794922,0.910150647163391,455.226959228516,10.5968418121338,0.321045696735382,0.0,-0.393028080463409,160.57633972168,339.590270996094,-0.0460443198680878,0.678954303264618,179.013916015625,-196.579528808594,415.730560302734,80.3149185180664,0.831184148788452,612.31005859375,-23.0298309326172,21.1866245269775,-98.322509765625,0.0423591323196888,44.2164535522461,-11.5187520980835
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,21.4583435058594,0.415920585393906,9.34165573120117,0.0501542687416077,18.4961261749268,7.69291973114014,0.176108047366142,76.7821044921875,1.0,1.15751731395721,55.7817039489746,0.949845731258392,350.28857421875,4.8010516166687,0.435434639453888,1.0,-0.316340446472168,160.581619262695,208.203063964844,-0.0517682917416096,0.564565360546112,47.6214408874512,-116.661514282227,151.258178710938,59.220043182373,0.410153090953827,267.919708251953,-19.0913543701172,13.0185766220093,-43.0229797363281,0.0353012941777706,32.1099319458008,-7.04059886932373
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,47.0398941040039,0.191894248127937,31.8441047668457,0.155631497502327,98.2484130859375,1.75970757007599,0.20893207192421,247.333618164062,4.0,1.34040892124176,414.501373291016,0.844368517398834,533.040344238281,12.7316312789917,0.379378169775009,0.0,-0.635792076587677,239.497161865234,391.791595458984,-0.0574605911970139,0.620621860027313,152.294418334961,-401.368408203125,656.595520019531,151.191864013672,1.04008746147156,1057.9638671875,-36.274227142334,20.1676826477051,-253.379364013672,0.0319468416273594,56.4419097900391,-22.8995113372803
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,21.8203449249268,0.330432623624802,11.6196556091309,0.30868011713028,108.681968688965,11.4335708618164,0.268591731786728,78.2542495727539,2.0,1.82451915740967,85.350959777832,0.69131988286972,243.404083251953,6.31433057785034,0.368737071752548,1.0,-0.402177006006241,129.827178955078,222.258880615234,-0.0765115991234779,0.631262958049774,92.4317016601562,-141.600921630859,242.4150390625,45.7103385925293,0.688510775566101,384.015960693359,-26.9386653900146,17.9340553283691,-49.8557090759277,0.0509365685284138,44.8727226257324,-9.48472881317139
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,53.2410316467285,0.174070820212364,39.9429664611816,0.0465603433549404,34.1390228271484,0.565136671066284,0.162064149975777,415.917144775391,4.0,0.183481156826019,759.166137695312,0.953439652919769,699.08203125,16.2931861877441,0.226363509893417,1.0,-0.413177281618118,165.974502563477,567.24658203125,-0.0200119316577911,0.773636519908905,401.272094726562,-302.950286865234,1035.38500976562,121.695999145508,1.412104845047,1338.33532714844,-14.6731700897217,22.2213840484619,-222.129531860352,0.0303065255284309,36.8945541381836,-10.758677482605
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,37.3662757873535,0.171136468648911,29.151725769043,0.11065150052309,55.2260894775391,1.11392509937286,0.237855464220047,198.93603515625,5.0,0.493695437908173,289.347869873047,0.88934850692749,443.873229980469,8.37270736694336,0.201381295919418,0.0,-0.29290446639061,100.509269714355,398.590057373047,-0.0257528014481068,0.798618733882904,298.080780029297,-146.188415527344,579.740051269531,50.1641082763672,1.16157245635986,725.928466796875,-12.8532056808472,16.7756328582764,-72.9625396728516,0.0336118154227734,29.6288394927979,-6.41502666473389
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,77.724479675293,0.13060274720192,55.077522277832,0.212634071707726,171.658477783203,2.60731220245361,0.0881723538041115,525.376647949219,6.0,0.280063062906265,1558.36877441406,0.787365913391113,635.636779785156,25.7647552490234,0.193868309259415,3.0,-0.575050890445709,156.508972167969,650.786254882812,-0.0505071617662907,0.806131660938263,494.277313232422,-464.235870361328,1930.35791015625,126.348945617676,2.39114236831665,2394.59375,-40.7741928100586,31.9149112701416,-374.775390625,0.0395331345498562,72.6891021728516,-32.9168128967285
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,19.0383434295654,0.382344335317612,12.641655921936,0.0482085272669792,15.5722856521606,1.67788457870483,0.249167785048485,67.8840942382812,2.0,0.893302917480469,56.5854187011719,0.95179146528244,307.447021484375,3.82783651351929,0.349404484033585,1.0,-0.291249364614487,112.864402770996,210.154907226562,-0.0460689626634121,0.650595486164093,97.2905120849609,-94.0791702270508,175.176574707031,36.4573822021484,0.542309939861298,269.255737304688,-14.8811645507812,11.8501787185669,-30.3893890380859,0.0366856642067432,26.7313423156738,-4.80690336227417
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,34.0294799804688,0.251945078372955,23.4725189208984,0.123628735542297,65.8910446166992,4.85037422180176,0.157146871089935,155.022933959961,4.0,0.296523451805115,224.341491699219,0.876371264457703,467.084106445312,6.42479991912842,0.454264730215073,2.0,-0.657389342784882,242.11181640625,290.863342285156,-0.0578276328742504,0.54573529958725,48.7515296936035,-350.372192382812,420.922973632812,129.039581298828,0.789760947227478,771.295166015625,-30.8206920623779,12.0545959472656,-186.739669799805,0.0226175561547279,42.8752861022949,-16.4266624450684
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,67.0950698852539,0.148322567343712,31.3809337615967,0.174844741821289,145.474472045898,2.15004563331604,0.127829790115356,299.869201660156,3.0,0.430147975683212,626.491638183594,0.825155258178711,686.546325683594,20.3633689880371,0.566824913024902,0.0,-1.18421971797943,471.610107421875,360.410705566406,-0.074359692633152,0.43317511677742,-111.199394226074,-985.295471191406,752.975891113281,392.389434814453,0.904996454715729,1738.27136230469,-61.8688125610352,24.4745903015137,-819.786315917969,0.0294158402830362,86.3433990478516,-51.4761390686035
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,33.7207221984863,0.233461573719978,14.2392768859863,0.26803532242775,136.757720947266,8.51701068878174,0.195346176624298,158.252456665039,2.0,3.27441811561584,243.703033447266,0.731964707374573,373.465026855469,15.5017032623291,0.392101883888245,2.0,-0.603822648525238,200.059310913086,310.163452148438,-0.0678797960281372,0.607898116111755,110.104148864746,-308.084045410156,477.640441894531,102.074806213379,0.936141014099121,785.724487304688,-34.6338157653809,30.3822269439697,-157.191497802734,0.059546984732151,65.0160446166992,-17.6709613800049
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,17.6543445587158,0.157267838716507,8.74565601348877,0.0,0.0,2.24542117118835,0.157976180315018,61.7850723266602,0.0,3.38641929626465,24.2562580108643,1.0,295.891326904297,3.01229858398438,0.294301688671112,0.0,-0.11554016917944,87.0813140869141,208.810012817383,-0.0171505082398653,0.705698311328888,121.728698730469,-34.1873321533203,81.9769134521484,25.7666072845459,0.277050763368607,116.164245605469,-5.0746865272522,10.1804218292236,-10.1157360076904,0.0344059467315674,15.2551078796387,-1.50155568122864
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,46.6918601989746,0.161730065941811,35.9321403503418,0.0732536613941193,57.2469291687012,2.06343817710876,0.154849767684937,476.894653320312,6.0,4.11165952682495,910.105163574219,0.926746308803558,724.242004394531,29.3574848175049,0.219133526086807,2.0,-0.418194144964218,171.250427246094,610.238525390625,-0.0204320382326841,0.780866503715515,438.988098144531,-326.814086914062,1164.57849121094,133.830307006836,1.49020457267761,1491.392578125,-15.9674129486084,37.566089630127,-255.401596069336,0.0480698943138123,53.533504486084,-12.4783563613892
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,25.0,0.25131094455719,3.0,0.238039314746857,110.652786254883,13.900426864624,0.15365169942379,49.7043724060059,2.0,7.10807609558105,50.6518669128418,0.761960685253143,354.198089599609,6.9392786026001,0.769979119300842,0.0,-0.784656941890717,357.925445556641,106.925415039062,-0.128369942307472,0.230020895600319,-251.000030517578,-364.748443603516,108.96369934082,166.381958007812,0.234405711293221,473.712158203125,-59.6728782653809,14.9279670715332,-169.553634643555,0.0321134552359581,74.6008453369141,-27.7389888763428
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,34.546272277832,0.268659442663193,25.1937255859375,0.175671592354774,82.5619125366211,8.14843845367432,0.251579195261002,153.472091674805,2.0,2.07289862632751,185.153747558594,0.824328422546387,387.416839599609,8.16479015350342,0.305178970098495,1.0,-0.36817792057991,143.427642822266,326.551116943359,-0.0485448092222214,0.694821000099182,183.123474121094,-173.035797119141,393.961944580078,67.4079437255859,0.838254809379578,566.997741699219,-22.8150291442871,17.3726806640625,-81.3231506347656,0.0369648188352585,40.1877098083496,-10.7225790023804
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,47.9558944702148,,36.5841064453125,,,,,,3.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,39.0407562255859,0.13970097899437,9.9192419052124,0.0022723872680217,1.32084333896637,8.45933437347412,0.191200703382492,76.3413314819336,0.0,0.252546161413193,91.6117477416992,0.997727632522583,579.937194824219,5.04134225845337,0.77404510974884,0.0,-0.928875923156738,449.919921875,131.338104248047,-0.113492585718632,0.225954920053482,-318.581817626953,-539.916564941406,157.609436035156,261.519561767578,0.271152257919312,697.526000976562,-65.9684753417969,8.67315673828125,-313.830841064453,0.0149213541299105,74.6416320800781,-38.3447074890137
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,30.6511726379395,0.229636758565903,11.8088283538818,0.211568489670753,96.8894271850586,7.62540006637573,0.277622014284134,79.6533660888672,3.0,0.0,94.7832641601562,0.788431525230408,361.068328857422,6.83479976654053,0.620201408863068,0.0,-0.738006711006165,284.026062011719,173.931686401367,-0.0831534266471863,0.37979856133461,-110.094360351562,-337.975891113281,206.969451904297,130.071929931641,0.451940089464188,544.9453125,-38.0807571411133,14.9245204925537,-154.778671264648,0.0325892977416515,53.0052757263184,-17.4393768310547
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,18.0299301147461,0.673323392868042,11.8900699615479,0.145350441336632,47.8729705810547,32.2339935302734,0.298523545265198,86.0932846069336,1.0,9.42571640014648,38.2529106140137,0.854649543762207,281.489440917969,3.62123489379883,0.206364348530769,0.0,-0.0916916728019714,67.9686584472656,261.393768310547,-0.0466240383684635,0.793635666370392,193.425109863281,-30.1997909545898,116.142311096191,22.3863220214844,0.352627694606781,146.342102050781,-15.3562068939209,10.9946813583374,-9.94667625427246,0.033381711691618,26.350887298584,-5.05775737762451
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,43.660514831543,0.238341644406319,17.3814830780029,0.269421190023422,138.594009399414,2.7625937461853,0.134508371353149,144.559997558594,3.0,3.2195999622345,227.700256347656,0.730578780174255,375.819854736328,12.4120225906372,0.453710556030273,1.0,-0.71465140581131,233.395004272461,281.018859863281,-0.0712304338812828,0.546289443969727,47.6238708496094,-367.626586914062,442.640197753906,120.061622619629,0.86047488451004,810.266784667969,-36.6419219970703,24.128475189209,-189.112213134766,0.0469047911465168,60.7703971862793,-18.8491134643555
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,49.8462753295898,0.186596125364304,28.4317264556885,0.0921281576156616,58.5672721862793,1.43479239940643,0.155044466257095,219.277160644531,4.0,0.258424788713455,399.596588134766,0.907871842384338,577.14794921875,11.8691816329956,0.457414507865906,1.0,-0.833562791347504,290.785369873047,344.929870605469,-0.0616551972925663,0.542585492134094,54.1444969177246,-529.908569335938,628.578002929688,184.856674194336,0.988772928714752,1158.48657226562,-39.1951446533203,18.6705951690674,-336.870941162109,0.0293694324791431,57.8657417297363,-24.9169502258301
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,57.3654823303223,0.137586772441864,30.506519317627,0.172849297523499,114.207443237305,1.66136562824249,0.114425502717495,296.880462646484,6.0,0.0215911660343409,766.963134765625,0.827150702476501,546.526794433594,20.661319732666,0.31997013092041,0.0,-0.826613128185272,211.415222167969,449.319030761719,-0.054434958845377,0.68002986907959,237.903793334961,-546.171630859375,1160.77404785156,139.68928527832,1.75679409503937,1706.94567871094,-35.967041015625,31.27024269104,-360.874298095703,0.0473265051841736,67.2372817993164,-23.7646579742432
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,48.8646545410156,0.229582443833351,25.7773475646973,0.0970461145043373,55.056884765625,2.88990545272827,0.125223264098167,204.378036499023,4.0,1.77015471458435,343.830963134766,0.902953863143921,512.270141601562,12.0545682907104,0.36500945687294,3.0,-0.614065706729889,207.079727172852,360.247314453125,-0.052335012704134,0.634990572929382,153.167587280273,-348.376068115234,606.05419921875,117.48193359375,1.0682624578476,954.430297851562,-29.691068649292,21.2480068206787,-197.643173217773,0.0374528355896473,50.9390754699707,-16.8445472717285
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,22.9043788909912,0.223513722419739,6.15762090682983,0.307814866304398,128.25944519043,8.3768892288208,0.213192000985146,51.8451042175293,4.0,1.96444809436798,75.7200164794922,0.692185163497925,288.417785644531,8.4033088684082,0.701387345790863,2.0,-1.02437949180603,292.252105712891,124.425102233887,-0.125451251864433,0.298612684011459,-167.827011108398,-426.835571289062,181.723449707031,121.774795532227,0.436125218868256,608.559020996094,-52.2726821899414,20.1674308776855,-177.852661132812,0.0484006106853485,72.4401092529297,-21.780834197998
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,33.3183441162109,0.230439200997353,16.1816558837891,0.194385096430779,87.8145523071289,7.92767715454102,0.273214757442474,97.1691360473633,3.0,0.0,117.484931945801,0.80561488866806,363.941009521484,5.53060817718506,0.523874640464783,0.0,-0.633404552936554,236.663269042969,215.09228515625,-0.0784631669521332,0.476125359535217,-21.5709934234619,-286.14404296875,260.063049316406,106.913948059082,0.575672030448914,546.207092285156,-35.4461708068848,12.2424793243408,-129.267150878906,0.0270997863262892,47.6886520385742,-16.0130062103271
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,57.234203338623,0.243584915995598,30.6097965240479,0.132839575409889,93.7609558105469,6.18088674545288,0.147323623299599,323.122833251953,0.0,3.19065928459167,477.695037841797,0.867160439491272,612.059997558594,16.4495983123779,0.351397573947906,2.0,-0.51949554681778,248.02375793457,457.797180175781,-0.0371417887508869,0.648602426052094,209.773406982422,-366.670837402344,676.793518066406,175.060363769531,0.9588742852211,1043.46435546875,-26.2154502868652,23.305627822876,-258.803955078125,0.0330191776156425,49.5210762023926,-18.5034141540527
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,64.6894836425781,0.140498638153076,25.6525192260742,0.0955839529633522,83.0858383178711,2.20468425750732,0.0862621292471886,379.764434814453,4.0,0.721335530281067,966.236450195312,0.904416024684906,786.158813476562,26.243371963501,0.497391045093536,2.0,-1.26551425457001,432.3544921875,436.890167236328,-0.0648544728755951,0.502608954906464,4.53565788269043,-1100.04162597656,1111.58166503906,375.821838378906,1.2787903547287,2211.62329101562,-56.3744049072266,30.1910076141357,-956.205261230469,0.034732460975647,86.5654144287109,-49.0031509399414
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,47.1046524047852,0.226943075656891,25.7773475646973,0.0663170740008354,38.8232688903809,2.32024598121643,0.125015407800674,235.329956054688,4.0,0.71075838804245,397.295623779297,0.933682918548584,546.595642089844,13.8307828903198,0.313336908817291,3.0,-0.528990864753723,183.433364868164,401.985565185547,-0.0442589819431305,0.686663091182709,218.552200317383,-309.681243896484,678.65185546875,107.385360717773,1.15925848484039,988.333068847656,-25.9100475311279,23.6254463195801,-181.293258666992,0.0403564758598804,49.5354919433594,-15.1682319641113
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,29.2503089904785,0.435182571411133,14.6316909790039,0.112359188497066,47.6980743408203,15.0581092834473,0.26457804441452,98.2152328491211,0.0,3.46498107910156,80.8784103393555,0.887640833854675,376.816131591797,4.42124223709106,0.455002635717392,1.0,-0.374686181545258,193.155090332031,231.359115600586,-0.058208666741848,0.544997334480286,38.2040328979492,-159.059600830078,190.519912719727,81.9970779418945,0.448795139789581,349.579528808594,-24.7104053497314,10.4148273468018,-67.523063659668,0.0245335176587105,35.1252326965332,-10.4899187088013
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,33.6631011962891,0.216043516993523,21.0528984069824,0.132816225290298,70.2220306396484,1.17516076564789,0.203545659780502,194.392959594727,4.0,0.422481626272202,280.780487060547,0.867183804512024,458.493743896484,8.8268871307373,0.304597944021225,0.0,-0.439960151910782,161.04573059082,367.670043945312,-0.0434247963130474,0.695402085781097,206.624313354492,-232.613876342773,531.061279296875,85.1474227905273,1.00443613529205,763.675109863281,-22.9593753814697,16.6949577331543,-122.986625671387,0.0315764285624027,39.6543312072754,-12.1389837265015
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,22.3223781585693,0.420676082372665,6.51962089538574,0.232047185301781,100.855773925781,11.7647304534912,0.256668001413345,78.203254699707,1.0,2.92418122291565,66.4002075195312,0.767952799797058,333.778991699219,8.58044338226318,0.586023330688477,1.0,-0.497576087713242,254.706115722656,179.928665161133,-0.0921981260180473,0.413976699113846,-74.7774505615234,-216.263870239258,152.772430419922,110.704132080078,0.351496070623398,369.036285400391,-40.0725135803223,19.7417316436768,-93.9958038330078,0.0454214289784431,59.8142471313477,-17.4169082641602
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,20.7483081817627,0.584441304206848,17.2716903686523,0.00757827935740352,2.82743334770203,1.65246880054474,0.10148011893034,103.110595703125,0.0,0.0574454292654991,61.6387786865234,0.992421746253967,370.269592285156,3.87255811691284,0.259270310401917,0.0,-0.154989928007126,96.7329788208008,276.364044189453,-0.0375853888690472,0.740729689598083,179.631057739258,-57.8262825012207,165.208450317383,36.0907859802246,0.442802906036377,223.034729003906,-14.0229969024658,10.3794937133789,-21.5748138427734,0.0278198234736919,24.4024906158447,-5.23193836212158
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,26.4271373748779,0.273010402917862,13.1328630447388,0.240548580884933,101.539909362793,1.72605586051941,0.236988395452499,85.767951965332,2.0,0.491895735263824,104.353408813477,0.759451448917389,320.578186035156,6.15204954147339,0.51865428686142,1.0,-0.631043910980225,218.933364868164,203.184722900391,-0.0811558961868286,0.481345683336258,-15.7486400604248,-266.375061035156,247.213775634766,92.4157409667969,0.585650742053986,513.588806152344,-34.2573738098145,14.5742378234863,-112.441734313965,0.0345264449715614,48.8316116333008,-14.4606580734253
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,34.6278953552246,0.240300014615059,21.5501041412354,0.202086493372917,110.279998779297,1.30710315704346,0.202323764562607,234.545822143555,2.0,2.06155037879944,328.487457275391,0.797913491725922,435.426940917969,13.4054412841797,0.212394446134567,1.0,-0.297463864088058,115.905120849609,429.801818847656,-0.0419274233281612,0.787605583667755,313.896697998047,-162.328094482422,601.948486328125,63.2502250671387,1.10306179523468,764.276550292969,-22.8800849914551,24.5652751922607,-88.5835647583008,0.0450155101716518,47.4453620910645,-12.4858207702637
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,41.3974800109863,0.231572359800339,21.522518157959,0.0452307835221291,28.210054397583,5.48037672042847,0.17748561501503,230.703598022461,2.0,0.435371309518814,278.224700927734,0.954769194126129,595.481384277344,12.5600137710571,0.406917929649353,0.0,-0.490736246109009,253.791229248047,369.900207519531,-0.0252286233007908,0.593082070350647,116.108985900879,-306.067993164062,446.093505859375,158.287414550781,0.715247094631195,752.161499023438,-15.7348766326904,20.1381855010986,-190.891998291016,0.0322887003421783,35.8730621337891,-9.81370830535889
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,25.6083087921143,0.443858057260513,13.5516910552979,0.0438534989953041,15.5214309692383,6.88931226730347,0.160715565085411,96.5262603759766,1.0,3.74023604393005,71.1551513671875,0.956146478652954,338.416839599609,5.30093383789062,0.229468435049057,1.0,-0.169154614210129,81.2176666259766,272.720611572266,-0.0251380819827318,0.770531535148621,191.502944946289,-59.8702926635742,201.038314819336,28.7460403442383,0.56800389289856,260.908599853516,-8.89732933044434,14.9770002365112,-21.1903877258301,0.0423152893781662,23.8743305206299,-3.14910531044006
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,84.169303894043,0.158144548535347,48.7886924743652,0.150072768330574,160.267181396484,9.83174514770508,0.144716680049896,888.682495117188,2.0,11.6782360076904,1772.267578125,0.849927246570587,907.662658691406,55.5700531005859,0.220777988433838,0.0,-0.440289586782455,235.775405883789,832.154418945312,-0.0305007211863995,0.779222011566162,596.379028320312,-470.198394775391,1659.53552246094,251.791580200195,1.55397439002991,2129.73388671875,-32.5726280212402,52.0353050231934,-502.138885498047,0.0487253963947296,84.6079330444336,-34.7852821350098
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,22.059965133667,0.3162781894207,13.262035369873,0.194534838199615,71.5217437744141,11.7994890213013,0.262807488441467,58.0975074768066,4.0,0.369884043931961,63.1316413879395,0.805465161800385,296.133453369141,6.53356218338013,0.5701904296875,1.0,-0.619597315788269,209.633483886719,158.021713256836,-0.102692969143391,0.4298095703125,-51.6117630004883,-227.79817199707,171.714263916016,77.0728378295898,0.467052459716797,399.512451171875,-37.7556037902832,17.7708950042725,-83.7511825561523,0.0483357645571232,55.526496887207,-13.8810434341431
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,24.8467578887939,0.274989813566208,10.2732419967651,0.222867846488953,104.094184875488,2.38857626914978,0.234850436449051,108.623847961426,2.0,0.753344416618347,136.566711425781,0.777132153511047,362.972686767578,7.82902669906616,0.502071380615234,1.0,-0.631226360797882,234.500915527344,232.565948486328,-0.0901618376374245,0.497928619384766,-1.9349592924118,-294.824920654297,292.392181396484,109.527603149414,0.626017868518829,587.217102050781,-42.1116065979004,16.7621116638184,-137.702941894531,0.0358880311250687,58.8737144470215,-19.6689357757568
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,54.3294105529785,0.192325428128242,34.9685897827148,0.0558890849351883,36.2535934448242,0.684651255607605,0.108553983271122,322.695709228516,2.0,0.204832583665848,498.529510498047,0.944110929965973,612.416809082031,10.6021699905396,0.233088880777359,1.0,-0.360096782445908,151.197860717773,497.472534179688,-0.0319782681763172,0.766911089420319,346.274688720703,-233.584121704102,768.54052734375,98.0775756835938,1.18479359149933,1002.12469482422,-20.7433547973633,16.3444633483887,-151.519104003906,0.0251968707889318,37.087818145752,-13.4556007385254
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,13.5111722946167,0.363418102264404,5.69282817840576,0.487486749887466,152.741271972656,12.8647203445435,0.232274770736694,45.3631858825684,2.0,9.50088977813721,42.8702049255371,0.512513279914856,160.582672119141,7.13652801513672,0.537920832633972,2.0,-0.508358836174011,168.543472290039,144.780456542969,-0.117281094193459,0.462079167366028,-23.7630157470703,-159.280990600586,136.82389831543,52.8087043762207,0.436685115098953,296.104888916016,-36.7469749450684,22.7768363952637,-49.9065475463867,0.0726942121982574,59.523811340332,-11.5137071609497
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,38.5442733764648,0.380395710468292,22.9137268066406,0.0368314422667027,19.096155166626,4.13829708099365,0.0838930830359459,208.792129516602,1.0,0.538218200206757,189.737426757812,0.963168561458588,499.378082275391,7.8236985206604,0.22328844666481,0.0,-0.202910795807838,115.769309997559,402.704925537109,-0.0175130181014538,0.776711523532867,286.935607910156,-105.20401763916,365.953430175781,60.0234031677246,0.705827653408051,471.157470703125,-9.08004856109619,15.0898504257202,-54.5455741882324,0.0291043408215046,24.1698989868164,-4.70777130126953
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,37.7413101196289,0.170876055955887,21.1786918640137,0.125280112028122,73.1771850585938,1.98288989067078,0.227331206202507,163.675567626953,4.0,0.0,300.017944335938,0.8747199177742,510.931396484375,12.6222343444824,0.520270168781281,2.0,-0.953657209873199,303.894287109375,280.214294433594,-0.0806966200470924,0.479729801416397,-23.6799831390381,-557.039367675781,513.633850097656,177.507247924805,0.879346549510956,1070.67321777344,-47.1355857849121,21.6093978881836,-325.371459960938,0.0369955152273178,68.744987487793,-27.532299041748
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,49.6666526794434,0.176680400967598,29.6093463897705,0.0649729073047638,38.662296295166,0.724558651447296,0.109845764935017,235.512573242188,5.0,0.0,455.261413574219,0.935027062892914,556.390258789062,13.2449617385864,0.334874749183655,2.0,-0.647335112094879,199.26806640625,395.784484863281,-0.0475914478302002,0.665125250816345,196.516418457031,-385.198394775391,765.077697753906,118.574974060059,1.28573131561279,1150.27612304688,-28.3194122314453,22.258472442627,-229.213302612305,0.0374058932065964,50.5778846740723,-16.8515396118164
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,47.3546867370605,0.225677773356438,21.2053127288818,0.0974122434854507,58.405143737793,3.30992913246155,0.1844652146101,191.629104614258,3.0,0.0,314.968872070312,0.90258777141571,541.16162109375,11.5785751342773,0.466927409172058,1.0,-0.767459630966187,279.954162597656,319.612609863281,-0.0560654141008854,0.533072590827942,39.6584587097168,-460.143280029297,525.327453613281,167.851211547852,0.876178383827209,985.470703125,-33.6149597167969,19.3115692138672,-275.886627197266,0.0322092063724995,52.9265289306641,-20.154411315918
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,42.8598594665527,0.260415077209473,27.1381397247314,0.0869140326976776,43.6011428833008,3.54500365257263,0.162676706910133,176.171569824219,3.0,0.0,248.785247802734,0.9130859375,458.057098388672,7.72012710571289,0.299964755773544,0.0,-0.423603028059006,150.479797363281,351.178436279297,-0.0505301393568516,0.700035214424133,200.698654174805,-212.503952026367,495.925750732422,75.4894256591797,0.988572955131531,708.4296875,-25.3488616943359,15.3892164230347,-106.604354858398,0.0306766927242279,40.7380752563477,-12.7164649963379
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,37.2787246704102,0.244082674384117,16.7612762451172,0.140367612242699,72.3009872436523,8.56387519836426,0.193198636174202,124.171432495117,3.0,0.145820081233978,141.853973388672,0.85963237285614,442.782135009766,4.89919137954712,0.531977117061615,0.0,-0.607733011245728,274.012451171875,241.070663452148,-0.0771234109997749,0.468022853136063,-32.9417762756348,-313.032989501953,275.400177001953,141.139175415039,0.534671306610107,588.433166503906,-39.724967956543,9.5114574432373,-161.238006591797,0.0184658691287041,49.2364234924316,-20.4616603851318
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,36.1939659118652,0.143333062529564,8.40603542327881,0.0,0.0,9.07792949676514,0.199757322669029,47.0025787353516,0.0,0.0,54.0645790100098,1.0,476.130859375,2.86250948905945,0.792666733264923,0.0,-0.911762535572052,377.4130859375,98.7177734375,-0.11204544454813,0.207333296537399,-278.6953125,-434.118286132812,113.549827575684,179.698013305664,0.238484501838684,547.668090820312,-53.3482933044434,6.01202249526978,-206.69709777832,0.0126268286257982,59.3603172302246,-25.4007682800293
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,46.1138954162598,0.258827358484268,24.8361053466797,0.0518279746174812,29.4756240844727,7.6290979385376,0.142039716243744,202.246109008789,1.0,1.81012058258057,234.649627685547,0.948172032833099,539.244750976562,13.260498046875,0.374708384275436,0.0,-0.43474355340004,213.104293823242,355.616088867188,-0.0343540832400322,0.625291585922241,142.511779785156,-247.247512817383,412.59228515625,121.196754455566,0.725474774837494,659.839782714844,-19.5378665924072,23.3163757324219,-140.614700317383,0.040997963398695,42.8542442321777,-11.1115827560425
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,17.7207584381104,0.23834852874279,11.1192417144775,0.166929304599762,59.7295303344727,7.2235221862793,0.159442588686943,55.1905174255371,4.0,5.27668619155884,65.3956604003906,0.833070695400238,298.083801269531,8.30312728881836,0.568926393985748,4.0,-0.674125194549561,203.569442749023,154.243881225586,-0.0980711281299591,0.431073606014252,-49.3255577087402,-241.210983276367,182.764755249023,72.8398590087891,0.510782420635223,423.975738525391,-35.0911560058594,23.2051906585693,-86.3085021972656,0.0648527890443802,58.2963485717773,-12.5560836791992
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,153.224227905273,,110.647766113281,,,,,,18.0,,,,,,,5.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,38.5234794616699,0.188477098941803,25.6525192260742,0.231718853116035,133.225158691406,1.21844840049744,0.188497796654701,241.052749633789,5.0,2.50754451751709,398.721221923828,0.768281161785126,441.717987060547,12.8493680953979,0.270773738622665,0.0,-0.447882205247879,155.679504394531,419.263641357422,-0.0561999455094337,0.729226291179657,263.584136962891,-257.506805419922,693.496826171875,89.5068588256836,1.2062007188797,951.003601074219,-32.3117713928223,22.3489379882812,-148.0517578125,0.0388715602457523,54.6607093811035,-18.5774307250977
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,28.6815166473389,0.190349236130714,15.7584838867188,0.294835090637207,134.715423583984,3.21237993240356,0.114171490073204,138.885757446289,6.0,2.75049519538879,229.117156982422,0.705164909362793,322.202423095703,11.8873119354248,0.334755212068558,4.0,-0.552239239215851,152.955642700195,303.962219238281,-0.0814252123236656,0.66524475812912,151.006576538086,-252.32795715332,501.440582275391,69.8881607055664,1.09744143486023,753.7685546875,-37.2046318054199,26.016300201416,-115.293151855469,0.0569386817514896,63.2209320068359,-16.9994602203369
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,21.2015151977539,0.257808536291122,13.7784843444824,0.178465157747269,57.22607421875,9.53691864013672,0.175761759281158,80.729621887207,4.0,3.79489302635193,87.0057067871094,0.821534812450409,263.430755615234,5.79736518859863,0.214851260185242,4.0,-0.231554225087166,68.8935241699219,251.763305664062,-0.048742238432169,0.785148739814758,182.869781494141,-74.2494430541992,271.335906982422,22.091178894043,0.846187829971313,345.585357666016,-15.6295318603516,18.0796566009521,-23.8085918426514,0.0563831962645054,33.7091903686523,-5.01171636581421
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,57.5622406005859,0.171502381563187,30.5937614440918,0.13594277203083,91.3869171142578,2.45186495780945,0.147920623421669,272.997894287109,3.0,0.027911426499486,493.264373779297,0.864057242870331,580.858642578125,12.277907371521,0.395907521247864,0.0,-0.715342819690704,266.147064208984,406.098480224609,-0.0486409664154053,0.604092478752136,139.951385498047,-480.886016845703,733.756225585938,178.91618347168,1.09150040149689,1214.64233398438,-32.698673248291,18.2640228271484,-323.273498535156,0.0271686781197786,50.9626960754395,-21.9815368652344
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,8.96679306030273,0.333333343267441,2.35320711135864,0.0725431963801384,20.6932125091553,22.7199974060059,0.712559044361115,15.3747186660767,0.0,14.745135307312,5.54093885421753,0.927456796169281,264.560455322266,2.49706029891968,0.811050951480865,0.0,-0.292296975851059,231.355255126953,53.8984069824219,-0.0974323302507401,0.188949048519135,-177.456848144531,-83.3787841796875,19.4246025085449,65.9949340820312,0.0680958852171898,102.80339050293,-27.7929286956787,8.75382328033447,-23.7841053009033,0.0306878555566072,36.5467529296875,-7.92803478240967
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,39.5343437194824,0.142608597874641,11.2656564712524,0.0125716989859939,8.08230304718018,7.17306900024414,0.212239563465118,127.142852783203,0.0,1.7153844833374,137.416595458984,0.987428307533264,634.814392089844,6.44742822647095,0.692383527755737,0.0,-0.748331427574158,445.131042480469,197.765609741211,-0.0852377712726593,0.307616472244263,-247.365432739258,-481.099761962891,213.746017456055,286.173278808594,0.332473367452621,694.845764160156,-54.7990760803223,10.0287160873413,-309.297424316406,0.0155992656946182,64.8277969360352,-35.2301445007324
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,30.4027576446533,0.275543302297592,14.7172422409058,0.234494686126709,97.0026626586914,14.0307235717773,0.261026412248611,73.5502853393555,3.0,1.77312862873077,72.8021926879883,0.765505313873291,316.664123535156,4.62907886505127,0.570183575153351,0.0,-0.56438410282135,235.865997314453,177.800796508789,-0.0649041756987572,0.429816454648972,-58.0652046203613,-233.46696472168,175.99235534668,97.5699310302734,0.425444722175598,409.459320068359,-26.8487033843994,11.1903562545776,-96.5775299072266,0.0270516201853752,38.0390586853027,-11.1064167022705
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,10.7067928314209,0.406662255525589,4.09320688247681,0.00238648476079106,0.56607574224472,26.8186893463135,0.706184029579163,6.13201093673706,0.0,0.399753630161285,1.95299196243286,0.997613489627838,236.634582519531,0.591455161571503,0.891013860702515,0.0,-0.283780157566071,211.349075317383,25.8515777587891,-0.0939285755157471,0.108986109495163,-185.497497558594,-67.3128356933594,8.23350143432617,50.132137298584,0.0347111262381077,75.5463333129883,-22.2799205780029,2.49348020553589,-15.9666481018066,0.010512113571167,24.7733993530273,-5.28481149673462
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,32.4286880493164,0.18077327311039,22.5313129425049,0.0780516937375069,38.1998023986816,2.13500928878784,0.120288386940956,170.356842041016,5.0,0.0,247.360382080078,0.921948313713074,451.216918945312,8.3849630355835,0.288783252239227,3.0,-0.419317096471786,141.335342407227,348.081359863281,-0.0407211966812611,0.711216747760773,206.746017456055,-205.220794677734,505.418731689453,69.1718826293945,1.03269612789154,710.639526367188,-19.9296340942383,17.1325626373291,-100.438484191895,0.0350060872733593,37.0621948242188,-9.75389575958252
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,46.3058967590332,0.238722547888756,21.490104675293,0.0677289888262749,38.8166923522949,4.71139335632324,0.190260201692581,179.2939453125,0.0,0.0,261.859954833984,0.932271003723145,534.301147460938,10.3450136184692,0.454144448041916,0.0,-0.663280844688416,260.278289794922,312.839569091797,-0.0587155781686306,0.545855581760406,52.5612754821777,-380.138092041016,456.904174804688,149.170135498047,0.797225534915924,837.042297363281,-33.6509475708008,18.0504131317139,-217.86393737793,0.0314951129257679,51.701358795166,-19.2859592437744
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,40.3363456726074,0.291356205940247,13.1816558837891,0.0645481944084167,32.5228652954102,9.47573852539062,0.181461408734322,76.3630142211914,1.0,0.0,96.5349349975586,0.935451805591583,471.331115722656,4.03165006637573,0.69920289516449,0.0,-0.883903086185455,352.296142578125,151.557830810547,-0.109131008386612,0.30079710483551,-200.738327026367,-445.358093261719,191.593078613281,177.505813598633,0.380255162715912,636.951171875,-54.9860916137695,8.00162410736084,-224.395446777344,0.0158808398991823,62.9877166748047,-27.7049617767334
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,20.7483081817627,0.584441304206848,17.2716903686523,0.0,0.0,0.0,0.10148011893034,94.9779663085938,0.0,0.24893020093441,56.7771492004395,1.0,412.345031738281,3.90044093132019,0.441399484872818,0.0,-0.26386547088623,182.008895874023,230.336135864258,-0.0324093624949455,0.55860048532486,48.3272514343262,-108.803611755371,137.693298339844,75.0504608154297,0.333927392959595,246.496917724609,-13.3638401031494,9.45916843414307,-44.8646278381348,0.0229399353265762,22.8230075836182,-5.5105128288269
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,31.977481842041,0.328635334968567,23.8025188446045,0.066031239926815,29.7277126312256,7.44989252090454,0.320891827344894,161.320861816406,2.0,1.14035248756409,131.276596069336,0.933968782424927,420.479064941406,5.26308584213257,0.204085454344749,0.0,-0.166076749563217,91.8806533813477,358.326141357422,-0.0232429038733244,0.795914530754089,266.445465087891,-74.7688751220703,291.591766357422,41.3652954101562,0.647684097290039,366.360626220703,-10.4641132354736,11.6903743743896,-33.6614570617676,0.0259666759520769,22.1544876098633,-4.71101474761963
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,55.7582054138184,0.166146785020828,37.3157958984375,0.13363841176033,91.5815048217773,1.38164818286896,0.113800436258316,372.486358642578,2.0,1.94690537452698,779.693908691406,0.866361618041992,593.711791992188,19.816722869873,0.206846207380295,2.0,-0.43297353386879,141.75032043457,543.54296875,-0.0397164411842823,0.793153762817383,401.792663574219,-296.7138671875,1137.75219726562,97.1405487060547,1.66024112701416,1434.46606445312,-27.2174110412598,28.9171409606934,-203.336013793945,0.0421967357397079,56.1345520019531,-18.6519088745117
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,55.8426170349121,0.177692741155624,34.2953834533691,0.10187903791666,70.2004013061523,5.54629421234131,0.101528771221638,333.002380371094,2.0,1.50387620925903,550.015930175781,0.898120939731598,618.856018066406,14.4974317550659,0.298645168542862,1.0,-0.493268549442291,205.783355712891,483.273040771484,-0.0541654415428638,0.70135486125946,277.489685058594,-339.889862060547,798.216125488281,141.796340942383,1.15841925144196,1138.10595703125,-37.3230438232422,21.0395431518555,-234.203277587891,0.0305338483303785,58.3625869750977,-25.7176818847656
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,56.8846168518066,0.18944451212883,38.5493812561035,0.0765140652656555,60.621711730957,0.582677781581879,0.170791789889336,395.946075439453,3.0,5.23680830001831,709.600219726562,0.923485934734344,731.673278808594,24.3237323760986,0.369242817163467,0.0,-0.661743581295013,292.549224853516,499.745788574219,-0.0393115095794201,0.630757212638855,207.196533203125,-524.296142578125,895.626281738281,231.785308837891,1.13042020797729,1419.92236328125,-31.1463108062744,30.7003479003906,-415.397216796875,0.0387486331164837,61.8466606140137,-24.6770668029785
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,48.0286865234375,0.176204532384872,32.8733139038086,0.14495176076889,87.5679244995117,0.0602172613143921,0.180602863430977,249.938262939453,3.0,1.56192195415497,437.522033691406,0.85504823923111,516.5498046875,11.0302600860596,0.315159231424332,0.0,-0.55169266462326,190.393280029297,413.724426269531,-0.049948513507843,0.684840738773346,223.331146240234,-333.287322998047,724.233032226562,115.019958496094,1.19882774353027,1057.52038574219,-30.1747817993164,18.2584609985352,-201.344772338867,0.0302233509719372,48.4332427978516,-18.2291202545166
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,49.6386871337891,0.180640920996666,27.8533115386963,0.140747457742691,107.062866210938,3.39019131660461,0.149669989943504,324.921905517578,3.0,0.0564830303192139,685.307067871094,0.859252512454987,653.610656738281,19.1481227874756,0.438457816839218,0.0,-0.924770653247833,333.523254394531,427.150268554688,-0.0635992735624313,0.561542153358459,93.6270141601562,-703.448608398438,900.921447753906,253.70231628418,1.18437325954437,1604.36999511719,-48.3782844543457,25.1725902557373,-535.0947265625,0.0330924987792969,73.5508728027344,-36.8000831604004
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,48.3558616638184,0.270503222942352,28.1041393280029,0.0114030791446567,7.39256000518799,1.47389078140259,0.0564989633858204,296.768951416016,2.0,1.04614353179932,334.5498046875,0.98859691619873,640.902526855469,13.0741205215454,0.293888986110687,0.0,-0.331303209066391,190.526794433594,457.768310546875,-0.0192727204412222,0.706111013889313,267.241516113281,-214.782257080078,516.045593261719,123.517585754395,0.796004116535187,730.827819824219,-12.4944105148315,20.1669273376465,-139.242279052734,0.031107634305954,32.6613388061523,-8.10006523132324
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,75.2233734130859,0.145988583564758,41.0926246643066,0.055452611297369,44.1850509643555,0.399128586053848,0.137307420372963,470.743927001953,4.0,0.0,1006.25408935547,0.944547414779663,752.622375488281,20.2836360931396,0.258556604385376,2.0,-0.552686095237732,206.019805908203,590.78759765625,-0.0249535273760557,0.741443395614624,384.767791748047,-440.384399414062,1262.85729980469,164.158111572266,1.58489656448364,1703.24169921875,-19.8831558227539,25.4561347961426,-350.901550292969,0.0319476649165154,45.3392906188965,-15.8430452346802
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,39.4378967285156,0.256897121667862,30.7661056518555,0.0791121274232864,38.6369094848633,4.55063819885254,0.245280534029007,179.584930419922,2.0,0.27024182677269,217.767227172852,0.920887887477875,449.744720458984,7.83173656463623,0.247075796127319,0.0,-0.299607634544373,120.667282104492,367.714324951172,-0.0355421863496304,0.752924203872681,247.047058105469,-146.322860717773,445.895629882812,58.9316825866699,0.913006544113159,592.218505859375,-17.3581504821777,16.0361003875732,-71.4613952636719,0.0328351818025112,33.3942489624023,-8.47740173339844
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,13.0711717605591,,7.24682807922363,,,,,,1.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,36.995964050293,0.266569197177887,10.3220348358154,0.0542208701372147,26.3224067687988,4.90416574478149,0.166993767023087,52.4169578552246,1.0,1.32343566417694,72.0505905151367,0.945779144763947,459.143920898438,3.91294288635254,0.777590394020081,0.0,-1.06884968280792,377.493957519531,107.972381591797,-0.120825208723545,0.222409620881081,-269.521575927734,-518.890502929688,148.415222167969,183.260604858398,0.305716812610626,667.305725097656,-58.6565704345703,8.06017303466797,-251.903884887695,0.0166029501706362,66.7167434692383,-28.4757919311523
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,25.9771022796631,0.49388512969017,16.2628974914551,0.123500026762486,47.5312232971191,23.4749660491943,0.261582762002945,111.202819824219,1.0,0.641661167144775,66.2704467773438,0.876499950885773,337.3369140625,3.52764582633972,0.249256014823914,0.0,-0.148542150855064,95.9307022094727,288.937438964844,-0.0417492911219597,0.750743985176086,193.006744384766,-57.1691436767578,172.189987182617,36.9206695556641,0.447399944067001,229.359130859375,-16.0679721832275,9.16585540771484,-22.0025825500488,0.0238155741244555,25.2338275909424,-6.18405055999756
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,20.2231369018555,0.438508450984955,11.0948629379272,0.121246881783009,42.9733390808105,9.4161205291748,0.156082570552826,92.6101837158203,1.0,3.55645203590393,73.6335983276367,0.878753125667572,311.455078125,6.27702903747559,0.26277220249176,1.0,-0.208928018808365,93.1339340209961,261.294464111328,-0.0445856265723705,0.73722779750824,168.160537719727,-74.0500259399414,207.753082275391,33.0093154907227,0.586163759231567,281.803100585938,-15.8024129867554,17.7102870941162,-26.245433807373,0.0499685890972614,33.5126991271973,-5.60082387924194
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,39.8202743530273,0.209964796900749,35.5477256774902,0.174295037984848,80.6367492675781,4.04218196868896,0.224417462944984,147.969177246094,5.0,0.296706736087799,245.579162597656,0.825704991817474,382.008361816406,7.96658611297607,0.308686077594757,1.0,-0.512315213680267,142.812103271484,319.8330078125,-0.0577789358794689,0.691313922405243,177.020904541016,-237.020141601562,530.8154296875,66.0713272094727,1.14734899997711,767.835571289062,-26.731143951416,17.2196483612061,-109.656211853027,0.0372199937701225,43.9507904052734,-12.3670330047607
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,111.224098205566,0.0869698524475098,65.89990234375,0.0924579799175262,106.327903747559,0.414958745241165,0.0857325345277786,856.318420410156,9.0,0.0517126470804214,2944.72387695312,0.907542049884796,1043.68542480469,52.1822700500488,0.352515280246735,2.0,-1.21223616600037,405.397277832031,744.616088867188,-0.0495709776878357,0.647484719753265,339.218780517578,-1394.08776855469,2560.599609375,466.212280273438,2.22658252716064,3954.68725585938,-57.0072860717773,45.3753623962402,-1603.21948242188,0.0394563786685467,102.38264465332,-65.5591354370117
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,24.7395153045654,0.218828082084656,21.8544845581055,0.499568819999695,182.825637817383,5.63370561599731,0.176452904939651,82.7815780639648,5.0,0.527174532413483,129.263107299805,0.500431180000305,183.141220092773,6.79614782333374,0.381912171840668,3.0,-0.596354305744171,139.767196655273,226.199661254883,-0.115049168467522,0.618087828159332,86.4324722290039,-218.245910644531,353.209869384766,51.1501579284668,0.965141654014587,571.455749511719,-42.1041831970215,18.5703907012939,-79.8707656860352,0.0507433712482452,60.6745758056641,-15.4087352752686
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,40.3363456726074,,13.1816558837891,,,,,,1.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,22.4095516204834,0.423157691955566,8.97244930267334,0.242726609110832,83.1758880615234,14.2684440612793,0.257407873868942,78.2829437255859,1.0,8.78074836730957,66.2630004882812,0.757273375988007,259.497253417969,6.92883729934692,0.333335995674133,1.0,-0.282153964042664,114.225296020508,228.447845458984,-0.0555273480713367,0.666664004325867,114.222549438477,-96.6865921020508,193.370849609375,39.1419410705566,0.564301192760468,290.057434082031,-19.0277309417725,20.2199592590332,-33.1318969726562,0.0590065494179726,39.2476921081543,-6.52029275894165
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,64.0433731079102,0.18924942612648,46.012622833252,0.0644599944353104,48.3729820251465,0.0,0.200254559516907,434.960723876953,3.0,3.17405891418457,772.803771972656,0.935540020465851,702.061157226562,18.7402191162109,0.227630972862244,0.0,-0.404436677694321,170.822052001953,579.612121582031,-0.0212292056530714,0.772369027137756,408.7900390625,-303.503112792969,1029.80883789062,128.190704345703,1.37228417396545,1333.31201171875,-15.9311218261719,24.9725036621094,-227.759094238281,0.0332774072885513,40.9036254882812,-11.9552574157715
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,27.8490676879883,0.487777382135391,20.110933303833,0.0449243783950806,15.698145866394,7.65720081329346,0.178148671984673,108.091606140137,1.0,2.77841448783875,72.0890197753906,0.955075621604919,333.736755371094,3.4253466129303,0.114763289690018,1.0,-0.0765385329723358,40.1022987365723,309.332611083984,-0.0184313785284758,0.88523668050766,269.230316162109,-26.7452354431152,206.301712036133,14.0131425857544,0.590386688709259,233.046951293945,-6.44056701660156,9.80253124237061,-9.34571838378906,0.0280525255948305,16.2430973052979,-2.25055885314941
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,10.8175859451294,0.382776528596878,3.98441410064697,0.444268971681595,126.479614257812,13.026743888855,0.354477733373642,19.9919605255127,2.0,8.27170276641846,17.1665420532227,0.555730998516083,158.2119140625,4.29196548461914,0.75333571434021,1.0,-0.646868526935577,214.468292236328,70.2232360839844,-0.14242148399353,0.246664300560951,-144.245056152344,-184.157989501953,60.2987480163574,61.0573043823242,0.211803808808327,244.456726074219,-40.5461883544922,15.0758457183838,-52.4282188415527,0.0529550202190876,55.6220359802246,-11.5431566238403
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,46.019100189209,0.145358383655548,24.424898147583,0.254420667886734,150.983673095703,5.74168300628662,0.125199198722839,137.862197875977,6.0,0.0,332.608337402344,0.745579361915588,442.457397460938,15.1066255569458,0.608537614345551,2.0,-1.46816670894623,361.131225585938,232.309844970703,-0.102002359926701,0.391462385654449,-128.821365356445,-871.270385742188,560.474060058594,214.310089111328,0.944447755813599,1431.74450683594,-60.5323905944824,25.4559841156006,-517.047607421875,0.0428955554962158,85.9883728027344,-35.9224052429199
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,57.2810325622559,0.181520789861679,43.5449676513672,0.169049084186554,113.514175415039,1.88686966896057,0.13701120018959,332.312347412109,5.0,2.47470498085022,583.196960449219,0.830950915813446,557.972351074219,16.381649017334,0.262992560863495,1.0,-0.461543053388596,176.595962524414,494.890563964844,-0.0367086231708527,0.737007439136505,318.294616699219,-309.919921875,868.516235351562,118.581809997559,1.29342317581177,1178.43615722656,-24.6493453979492,24.3960933685303,-208.107055664062,0.0363314710557461,49.0454406738281,-16.5517044067383
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,9.21358585357666,0.398324877023697,3.0264139175415,0.0,0.0,28.8183193206787,0.589040040969849,31.9115390777588,0.0,23.1741695404053,8.82162857055664,1.0,287.732177734375,3.01294708251953,0.614547491073608,0.0,-0.169885560870171,176.825103759766,110.907089233398,-0.0628566592931747,0.385452479124069,-65.9180068969727,-48.8815460205078,30.6591644287109,50.8782730102539,0.10655452311039,79.5407104492188,-18.0858840942383,10.4713592529297,-14.064793586731,0.0363927260041237,28.557243347168,-5.20389080047607
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,43.7599983215332,0.0877137333154678,5.03999996185303,0.0,0.0,3.46251368522644,0.126115366816521,0.0,0.0,0.0,0.0,1.0,485.162445068359,0.0,1.0,0.0,-1.80262756347656,485.162445068359,0.0,-0.150055900216103,0.0,-485.162445068359,-874.567199707031,0.0,235.382583618164,0.0,874.567199707031,-72.8014831542969,0.0,-424.30712890625,0.0,72.8014831542969,-35.3205451965332
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,52.2554092407227,0.28009632229805,37.95458984375,0.0329712852835655,26.1587409973145,4.00436639785767,0.235120132565498,380.333709716797,1.0,2.78907752037048,380.735534667969,0.967028737068176,767.220764160156,11.5961637496948,0.395769238471985,0.0,-0.396187365055084,313.995208740234,479.384307861328,-0.0291596688330173,0.604230761528015,165.389114379883,-314.326934814453,479.890777587891,249.11735534668,0.60486912727356,794.217712402344,-23.1346855163574,14.6161623001099,-249.380554199219,0.0184226613491774,37.750846862793,-18.354585647583
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,15.7383441925049,0.441959112882614,11.6196556091309,0.163257017731667,59.5478019714355,4.36751317977905,0.403482526540756,96.6963424682617,2.0,3.40064716339111,68.3809356689453,0.836742997169495,305.200988769531,4.73462104797363,0.273187577724457,0.0,-0.193190559744835,99.6448287963867,265.103942871094,-0.0492675602436066,0.726812422275543,165.459121704102,-70.4660263061523,187.474060058594,36.345329284668,0.513981342315674,257.940093994141,-17.9702816009521,12.9804983139038,-25.7023963928223,0.0355875007808208,30.9507808685303,-6.55463838577271
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,9.12475776672363,0.5,6.559241771698,0.483657717704773,128.602630615234,17.9701633453369,0.266700953245163,53.3522529602051,2.0,9.73495292663574,41.9759368896484,0.516342282295227,137.293319702148,5.73666524887085,0.245378240942955,2.0,-0.193056151270866,65.2450790405273,200.65087890625,-0.0965280756354332,0.754621744155884,135.405792236328,-51.3328475952148,157.866027832031,17.3484020233154,0.593713521957397,209.198867797852,-25.6664237976074,21.5748500823975,-13.6491966247559,0.0811401978135109,47.2412757873535,-6.82459831237793
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,46.9614791870117,0.165490463376045,23.8005199432373,0.206977441906929,174.176895141602,4.00603342056274,0.147938370704651,353.973175048828,6.0,0.279147744178772,700.772766113281,0.793022572994232,667.349060058594,23.7415237426758,0.500155031681061,2.0,-0.990173935890198,420.893432617188,420.632507324219,-0.0580328404903412,0.499844968318939,-0.260907620191574,-833.257080078125,832.740539550781,354.192749023438,0.989560127258301,1665.99755859375,-48.8361434936523,28.2124691009521,-701.207458496094,0.0335253700613976,77.0486068725586,-41.0968818664551
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,41.7934455871582,0.172782838344574,32.5665550231934,0.143218785524368,75.9222717285156,0.213732734322548,0.176959216594696,220.042846679688,6.0,0.656685173511505,357.448150634766,0.856781184673309,454.191619873047,9.81872844696045,0.216987207531929,1.0,-0.352484405040741,115.027931213379,415.085968017578,-0.0335809141397476,0.783012807369232,300.058044433594,-186.856887817383,674.285522460938,60.9779090881348,1.2719634771347,861.142395019531,-17.8017101287842,18.5219211578369,-99.0554351806641,0.0349395126104355,36.3236312866211,-9.43693351745605
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,46.9826545715332,0.185629174113274,26.0173473358154,0.143993720412254,85.2353363037109,4.44485855102539,0.091624528169632,232.667434692383,4.0,0.873603463172913,362.772399902344,0.856006264686584,506.702514648438,12.2036666870117,0.33597657084465,2.0,-0.523850798606873,198.877243041992,393.060607910156,-0.0578351393342018,0.664023399353027,194.183349609375,-310.087127685547,612.855529785156,117.722969055176,1.0353376865387,922.942687988281,-34.234806060791,20.6164665222168,-183.552291870117,0.0348287709057331,54.8512725830078,-20.2648773193359
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,32.8678932189941,0.237805634737015,21.5501041412354,0.151352271437645,73.6267700195312,2.3094003200531,0.197957754135132,168.191787719727,2.0,0.560295403003693,240.752059936523,0.848647713661194,412.832824707031,9.1898889541626,0.289259225130081,1.0,-0.414049655199051,140.712921142578,345.746673583984,-0.0417480319738388,0.710740804672241,205.033752441406,-201.418441772461,494.906585693359,68.4511489868164,1.01736426353455,696.325012207031,-20.3087310791016,18.8913726806641,-97.98193359375,0.0388344116508961,39.2001037597656,-9.8793773651123
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,38.3207244873047,0.255750954151154,15.3192768096924,0.173436120152473,94.8662338256836,6.13998746871948,0.208745092153549,156.385208129883,3.0,0.0787770226597786,226.797317504883,0.826563894748688,452.114593505859,10.0813074111938,0.477301210165024,1.0,-0.69220507144928,261.074615478516,285.906188964844,-0.0724102556705475,0.522698760032654,24.8315906524658,-378.622894287109,414.634857177734,142.802810668945,0.758042752742767,793.257751464844,-39.6070213317871,18.4308242797852,-207.099456787109,0.0336955599486828,58.0378456115723,-21.6642799377441
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,9.3043794631958,0.436360239982605,4.65762090682983,0.424241632223129,159.07795715332,17.323299407959,0.369782209396362,75.6426391601562,2.0,6.82631206512451,57.2410507202148,0.575758337974548,215.892211914062,11.1252727508545,0.462011218070984,1.0,-0.349617719650269,173.240417480469,201.729751586914,-0.107718713581562,0.537988781929016,28.4893283843994,-131.096221923828,152.65495300293,64.9599914550781,0.407112240791321,283.751159667969,-40.3913040161133,29.6697540283203,-49.157169342041,0.0791256427764893,70.0610580444336,-15.1455335617065
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,39.0327568054199,0.153782457113266,14.8512420654297,0.427020341157913,253.128860473633,4.30071783065796,0.119678124785423,133.245529174805,4.0,1.1479332447052,298.066864013672,0.572979629039764,339.650512695312,18.2599277496338,0.620801568031311,2.0,-1.38871729373932,367.998382568359,224.780990600586,-0.104427263140678,0.379198402166367,-143.217391967773,-823.203002929688,502.829345703125,218.141845703125,0.848257184028625,1326.03234863281,-61.9023246765137,30.803918838501,-487.977752685547,0.0519652329385281,92.7062454223633,-36.6944198608398
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,12.91517162323,0.278557449579239,6.28882789611816,0.805665493011475,260.230865478516,7.9567985534668,0.240680664777756,47.5645217895508,4.0,3.1638765335083,56.0307350158691,0.194334506988525,62.770263671875,7.4698429107666,0.544094264507294,2.0,-0.640939950942993,175.743072509766,147.258071899414,-0.158879488706589,0.455905705690384,-28.4850082397461,-207.024322509766,173.469146728516,56.7652130126953,0.537054300308228,380.493469238281,-51.3182563781738,23.1263675689697,-66.8690948486328,0.0715984106063843,74.4446258544922,-16.575855255127
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,66.9191055297852,0.190818324685097,25.602897644043,0.140225276350975,147.219619750977,3.18449354171753,0.126416519284248,396.191314697266,3.0,0.023853775113821,744.947387695312,0.859774708747864,902.659790039062,31.9772872924805,0.640560209751129,2.0,-1.20442748069763,672.510986328125,377.368408203125,-0.0648615956306458,0.359439760446548,-295.142578125,-1264.50354003906,709.555236816406,706.055419921875,0.675844490528107,1974.05883789062,-68.0968551635742,30.4580574035645,-1327.57629394531,0.0290110055357218,98.5549087524414,-71.4934844970703
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,58.1074104309082,0.183797463774681,33.4125900268555,0.0833795964717865,61.0700836181641,2.06756567955017,0.0996808037161827,392.766143798828,4.0,1.80821764469147,828.773010253906,0.916620373725891,671.3642578125,26.1920223236084,0.267855793237686,3.0,-0.565200567245483,196.186782836914,536.24755859375,-0.0291900765150785,0.732144236564636,340.060791015625,-413.972290039062,1131.53210449219,143.693939208984,1.5448921918869,1545.50451660156,-21.3798141479492,35.7602310180664,-303.207550048828,0.0488238036632538,57.1400451660156,-15.6593112945557
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,21.5635166168213,0.344212561845779,14.7364835739136,0.0,0.0,2.12895846366882,0.0949890539050102,101.128318786621,1.0,2.20011615753174,47.8652114868164,1.0,356.443725585938,3.23877716064453,0.204040735960007,0.0,-0.0965748652815819,72.7290420532227,283.714691162109,-0.0222442038357258,0.795959234237671,210.985641479492,-34.4235038757324,134.285461425781,25.9238090515137,0.37673681974411,168.708969116211,-7.9288067817688,9.08636379241943,-12.2700414657593,0.0254917200654745,17.0151710510254,-2.82617354393005
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,24.7579307556152,0.230950638651848,14.7640695571899,0.541136860847473,206.822067260742,5.93264484405518,0.164570897817612,85.2231979370117,5.0,1.05063319206238,137.458297729492,0.458863139152527,175.37712097168,8.46249103546143,0.416584014892578,2.0,-0.671917140483856,159.218063354492,222.981109619141,-0.113322302699089,0.583415985107422,63.7630500793457,-256.806182861328,359.650939941406,60.8530158996582,0.941003918647766,616.457092285156,-43.3116912841797,22.1415729522705,-98.1511077880859,0.0579320266842842,65.4532623291016,-16.5536937713623
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,15.1539649963379,0.336679548025131,6.72603511810303,0.0,0.0,21.8762626647949,0.192337721586227,27.6102504730225,0.0,0.0,14.0454502105713,1.0,284.653717041016,1.48546695709229,0.659249424934387,0.0,-0.335362941026688,187.657806396484,96.9959182739258,-0.111809693276882,0.340750575065613,-90.6618804931641,-95.4623107910156,49.3422317504883,53.4174919128418,0.173341244459152,144.804534912109,-31.8270454406738,5.21850538253784,-27.1737022399902,0.0183328203856945,37.0455513000488,-9.0596866607666
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,46.8970680236816,0.178386002779007,27.8389339447021,0.154283136129379,103.997955322266,0.391177773475647,0.144389986991882,293.889801025391,3.0,0.43592357635498,566.543395996094,0.845716834068298,570.074096679688,18.6181526184082,0.353197306394577,1.0,-0.680872917175293,238.080444335938,435.991638183594,-0.0465240217745304,0.646802663803101,197.911193847656,-458.957427978516,840.478942871094,160.483383178711,1.24686801433563,1299.43640136719,-31.3605442047119,27.620418548584,-309.370391845703,0.0409754700958729,58.9809608459473,-21.1392669677734
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,46.1018600463867,0.182858094573021,27.676139831543,0.139846473932266,80.9806365966797,2.5569269657135,0.170403689146042,238.328521728516,5.0,0.385845571756363,410.701904296875,0.860153555870056,498.087493896484,9.94157886505127,0.289250314235687,1.0,-0.498453378677368,167.495651245117,411.572479248047,-0.046771377325058,0.710749685764313,244.076843261719,-288.638488769531,709.246215820312,96.9913940429688,1.22480618953705,997.884704589844,-27.0838146209717,17.1682376861572,-167.141342163086,0.0296480432152748,44.2520523071289,-15.6833744049072
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,53.0148582458496,0.120415985584259,38.4851417541504,0.0741841495037079,54.1086959838867,0.528113842010498,0.133031189441681,349.510681152344,9.0,0.0,1022.79748535156,0.925815880298615,675.274841308594,21.8177051544189,0.343025475740433,4.0,-1.00381934642792,250.197143554688,479.186401367188,-0.0585754849016666,0.656974494457245,228.9892578125,-732.169311523438,1402.27661132812,182.489685058594,1.92255032062531,2134.44580078125,-42.7239952087402,29.9125270843506,-534.032287597656,0.0410106964409351,72.6365203857422,-31.1621799468994
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,25.3783435821533,0.363700062036514,13.4176559448242,0.0647990927100182,25.8588085174561,4.76457166671753,0.110492341220379,87.8729629516602,0.0,0.555973589420319,83.7302627563477,0.935200929641724,373.202453613281,5.11883163452148,0.44820711016655,0.0,-0.427076756954193,178.862091064453,220.199172973633,-0.0652334094047546,0.551792919635773,41.3370742797852,-170.429779052734,209.818054199219,71.3769302368164,0.525779068470001,380.247833251953,-26.0321273803711,12.8271827697754,-68.0119247436523,0.0321433916687965,38.8593101501465,-10.3884134292603
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,32.4251365661621,0.231354102492332,13.9148626327515,0.14716774225235,93.2240295410156,5.91006565093994,0.202693626284599,214.023513793945,3.0,1.63823139667511,300.908996582031,0.85283225774765,540.230224609375,20.1979427337646,0.466627061367035,1.0,-0.656060099601746,295.5869140625,337.867370605469,-0.0646680742502213,0.533372938632965,42.2804527282715,-415.584045410156,475.028778076172,187.240783691406,0.749902248382568,890.612854003906,-40.9642677307129,31.8854007720947,-263.253509521484,0.0503357574343681,72.8496704101562,-25.9489898681641
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,40.0035171508789,0.232245922088623,17.1944847106934,0.0700913071632385,40.312858581543,6.7102427482605,0.0737694799900055,199.355743408203,1.0,2.02196383476257,226.372955322266,0.929908692836761,534.834899902344,11.5471048355103,0.397343456745148,0.0,-0.45119246840477,228.531204223633,346.616577148438,-0.0516145601868629,0.602656543254852,118.085357666016,-259.502349853516,393.590942382812,131.439208984375,0.684330105781555,653.093322753906,-29.685998916626,20.0767631530762,-149.252197265625,0.0349071361124516,49.7627601623535,-17.0738353729248
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,41.5647583007812,0.239022552967072,9.07924175262451,0.122002243995667,68.8345794677734,2.89301347732544,0.145342662930489,88.9629669189453,0.0,3.03843712806702,133.072311401367,0.877997756004333,495.372894287109,9.98389911651611,0.720532357692719,2.0,-1.07778453826904,406.529724121094,157.677749633789,-0.0971928313374519,0.279467672109604,-248.851989746094,-608.094116210938,235.857055664062,229.367126464844,0.418032467365265,843.951171875,-54.8369216918945,17.6954383850098,-343.091247558594,0.0313633531332016,72.5323638916016,-30.9394016265869
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,3.52679300308228,1.0,1.7532069683075,0.468125224113464,113.09733581543,113.09733581543,0.62640368938446,31.044885635376,1.0,32.6617317199707,8.26334571838379,0.531874775886536,128.498992919922,3.93483352661133,0.468125224113464,0.0,-0.12460283190012,113.09733581543,128.498992919922,-0.12460283190012,0.531874775886536,15.4016580581665,-30.103588104248,34.2031097412109,27.3239002227783,0.141571313142776,64.3067016601562,-30.103588104248,16.2868099212646,-7.27291631698608,0.0674133151769638,46.3903961181641,-7.27291631698608
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,37.5894813537598,0.320509254932404,31.0365180969238,0.0321987792849541,17.5490264892578,2.83872699737549,0.218497395515442,223.014556884766,2.0,0.144439846277237,223.776031494141,0.967801213264465,527.472473144531,6.82260179519653,0.249231725931168,0.0,-0.250082701444626,135.836654663086,409.184875488281,-0.0277832336723804,0.750768303871155,273.348205566406,-136.30046081543,410.58203125,74.0338973999023,0.753331780433655,546.882507324219,-15.1424598693848,12.5180406570435,-74.2866821289062,0.0229679755866528,27.6605014801025,-8.25296592712402
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,40.394100189209,0.170457869768143,23.4058971405029,0.0293127819895744,16.9508228302002,0.0,0.266108602285385,155.713897705078,1.0,4.51075983047485,243.887313842773,0.970687210559845,561.323303222656,10.3317308425903,0.534349739551544,0.0,-0.836926698684692,309.000640869141,269.273498535156,-0.0702411830425262,0.465650260448456,-39.7271308898926,-483.973083496094,421.750335693359,178.687072753906,0.729325950145721,905.723388671875,-40.6186599731445,17.8664932250977,-279.869110107422,0.030896233394742,58.4851531982422,-23.4887199401855
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,15.4007577896118,0.340854078531265,7.39924192428589,0.0,0.0,20.9710292816162,0.193016529083252,54.5483360290527,0.0,0.0,27.3639430999756,1.0,341.547637939453,3.00725507736206,0.532395243644714,0.0,-0.267073810100555,181.838333129883,159.70930480957,-0.0746516957879066,0.467604786157608,-22.1290187835693,-91.2184295654297,80.1175003051758,62.1064529418945,0.23457196354866,171.335922241211,-25.4971084594727,8.80478954315186,-31.1554393768311,0.0257790964096785,34.3018989562988,-8.70847702026367
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,23.8279304504395,0.186088606715202,14.2320699691772,0.271366983652115,112.567192077637,6.59335660934448,0.126693531870842,111.953468322754,6.0,5.28032541275024,167.371353149414,0.728632986545563,302.248138427734,11.7639389038086,0.3493792116642,5.0,-0.522324740886688,144.927856445312,269.887481689453,-0.072316013276577,0.650620818138123,124.959632873535,-216.668319702148,403.483978271484,60.1182975769043,0.972683370113373,620.152282714844,-29.9977912902832,28.3594589233398,-89.8773422241211,0.0683664679527283,58.357250213623,-12.4435443878174
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,46.1426887512207,0.268412441015244,30.3633117675781,0.077646940946579,46.232234954834,2.01039361953735,0.182991549372673,225.146514892578,2.0,4.90593862533569,269.763580322266,0.922353088855743,549.183837890625,11.3077020645142,0.364926248788834,0.0,-0.437243342399597,217.282943725586,378.133117675781,-0.0402517542243004,0.635073781013489,160.850158691406,-260.341705322266,453.0673828125,129.373748779297,0.760925769805908,713.409118652344,-23.9665412902832,18.9912624359131,-155.011627197266,0.031895786523819,42.9578018188477,-14.2700624465942
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,36.9111709594727,0.197985962033272,12.1688280105591,0.406558007001877,235.333389282227,7.82612085342407,0.138943001627922,135.103912353516,4.0,3.52624320983887,195.85139465332,0.593442022800446,343.509948730469,15.0194854736328,0.596776485443115,0.0,-0.86510819196701,345.440093994141,233.403259277344,-0.110834866762161,0.403223514556885,-112.036842346191,-500.762115478516,338.349548339844,199.955703735352,0.584527015686035,839.111694335938,-64.1560287475586,25.9474086761475,-289.862823486328,0.0448263064026833,90.1034317016602,-37.136287689209
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,7.51800012588501,,14.0319995880127,,,,,,4.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,15.3627576828003,0.595431268215179,6.559241771698,0.240152508020401,72.5693588256836,20.5012626647949,0.35981348156929,57.8349075317383,0.0,13.7227153778076,35.0060043334961,0.759847521781921,229.610961914062,5.47144556045532,0.36662968993187,1.0,-0.221911653876305,110.788276672363,191.392044067383,-0.0537246242165565,0.633370339870453,80.6037673950195,-67.0573348999023,115.844749450684,33.4780349731445,0.383363008499146,182.902084350586,-16.2345237731934,18.1065578460693,-20.26340675354,0.0599197149276733,34.3410835266113,-4.90575361251831
-InChI%3D1S%2FCBrN%2Fc2-1-3,5.90999984741211,1.0,1.95000004768372,0.521790266036987,149.319076538086,78.4023742675781,0.996429562568665,59.4553108215332,1.0,70.6635055541992,14.3112678527832,0.478209733963013,136.847778320312,4.9011116027832,0.27397432923317,0.0,-0.0659473463892937,78.4023742675781,207.76448059082,-0.0659473463892937,0.726025700569153,129.362106323242,-18.8719444274902,50.0102233886719,22.4361610412598,0.174758955836296,68.8821640014648,-18.8719444274902,17.1267623901367,-5.40052509307861,0.0598488673567772,35.998706817627,-5.40052509307861
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,50.9133071899414,0.123779602348804,27.1606903076172,0.119749844074249,88.8935089111328,1.28666245937347,0.164221227169037,243.951675415039,4.0,0.0,619.028503417969,0.880250155925751,653.433227539062,14.7441415786743,0.557295799255371,0.0,-1.41414070129395,413.695587158203,328.631134033203,-0.0854309573769569,0.442704170942307,-85.0644302368164,-1049.75439453125,833.903015136719,307.097290039062,1.12336385250092,1883.65734863281,-63.4176788330078,19.8620662689209,-779.2607421875,0.0267565008252859,83.2797470092773,-47.0766372680664
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,51.3750686645508,0.199832320213318,27.8389339447021,0.0433097779750824,45.3003578186035,2.69184184074402,0.0975745990872383,748.468078613281,1.0,0.33140766620636,1283.89514160156,0.956690192222595,1000.66107177734,49.8624038696289,0.315864771604538,0.0,-0.541823089122772,330.382385253906,715.579040527344,-0.0240744799375534,0.68413519859314,385.196655273438,-566.726013183594,1227.478515625,345.567230224609,1.17354083061218,1794.20446777344,-25.1809768676758,47.6713600158691,-592.773559570312,0.0455765947699547,72.8523406982422,-26.3383312225342
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,49.9838600158691,0.170793071389198,27.6121406555176,0.146467626094818,102.370971679688,2.18393278121948,0.161237567663193,327.913238525391,4.0,1.88123118877411,598.57958984375,0.853532373905182,596.561462402344,18.8147296905518,0.328743427991867,0.0,-0.60009503364563,229.769454956055,469.162994384766,-0.0445614531636238,0.671256542205811,239.393539428711,-419.425903320312,856.419799804688,160.593338012695,1.22532558441162,1275.845703125,-31.1454448699951,26.9192409515381,-293.150390625,0.0385147966444492,58.0646858215332,-21.7685623168945
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,20.7479305267334,0.139904662966728,10.9320697784424,0.0,0.0,4.71219968795776,0.140554934740067,79.0715408325195,0.0,2.75489544868469,34.8952751159668,1.0,329.796234130859,3.50030946731567,0.273009449243546,0.0,-0.120482534170151,90.0374908447266,239.758758544922,-0.016327140852809,0.726990580558777,149.721267700195,-39.7346878051758,105.808586120605,29.6940269470215,0.320830166339874,145.543273925781,-5.38462972640991,10.6135520935059,-13.1043510437012,0.0321821495890617,15.9981813430786,-1.77583074569702
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,53.0266189575195,0.1882134526968,31.2973823547363,0.213692799210548,194.139434814453,7.82575416564941,0.142104625701904,488.634307861328,3.0,0.902737736701965,1018.92590332031,0.786307215690613,714.358337402344,33.1171493530273,0.407980173826218,3.0,-0.850741684436798,370.649047851562,537.848693847656,-0.0561899244785309,0.592019855976105,167.199615478516,-772.896850585938,1121.55029296875,336.733825683594,1.2345107793808,1894.44714355469,-51.0484199523926,36.4526481628418,-702.175048828125,0.0401240922510624,87.5010681152344,-46.3773727416992
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,52.0762405395508,0.18506233394146,29.7637615203857,0.0457930639386177,40.0258522033691,5.35242605209351,0.0738453194499016,497.133575439453,3.0,2.40303993225098,654.726684570312,0.954206943511963,834.033508300781,23.6635570526123,0.349284321069717,0.0,-0.460008680820465,305.295227050781,568.764099121094,-0.023915147408843,0.65071564912796,263.468872070312,-402.074890136719,749.064331054688,266.846160888672,0.856994867324829,1151.13928222656,-20.9032573699951,27.073169708252,-351.437316894531,0.0309740640223026,47.9764289855957,-18.2706890106201
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,48.8056869506836,0.133786827325821,29.0723114013672,0.185391873121262,127.375549316406,1.82503628730774,0.128960177302361,246.812896728516,6.0,0.121668711304665,580.256225585938,0.814608097076416,559.685546875,14.0761871337891,0.477150022983551,1.0,-1.12177801132202,327.831207275391,359.229888916016,-0.0875801742076874,0.522849977016449,31.3986797332764,-770.730041503906,844.548217773438,225.240081787109,1.22921848297119,1615.27819824219,-60.1729316711426,20.4875335693359,-529.538635253906,0.0298190843313932,80.6604614257812,-41.3424797058105
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,69.418586730957,0.136676371097565,41.9154167175293,0.0875132754445076,65.8776245117188,0.537149548530579,0.123581647872925,404.651000976562,4.0,0.0932754278182983,961.71484375,0.912486732006073,686.895385742188,19.4108638763428,0.2859106361866,1.0,-0.679510235786438,215.225799560547,537.547180175781,-0.0320501364767551,0.714089393615723,322.321380615234,-511.516967773438,1277.56298828125,162.016174316406,1.6971423625946,1789.07995605469,-24.1264781951904,25.7858142852783,-385.05615234375,0.0342544354498386,49.9122924804688,-18.1617603302002
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,37.2053108215332,0.190706938505173,26.2766914367676,0.323859304189682,187.179321289062,6.49561595916748,0.280305474996567,173.873916625977,5.0,0.687587916851044,317.454254150391,0.676140666007996,390.785583496094,15.9057159423828,0.479487091302872,2.0,-0.875434398651123,277.126708984375,300.838195800781,-0.0855490192770958,0.520512878894806,23.7114734649658,-505.970367431641,549.262145996094,160.169525146484,0.950338184833527,1055.23254394531,-49.4443321228027,27.5202102661133,-292.433135986328,0.0476157106459141,76.9645462036133,-28.5770893096924
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,50.9798965454102,0.148298472166061,38.324104309082,0.0628176778554916,42.7324600219727,0.836227655410767,0.239105775952339,176.066589355469,4.0,2.10750961303711,334.341125488281,0.937182307243347,637.529235839844,12.0830783843994,0.619526088237762,0.0,-1.17644727230072,421.439880371094,258.821838378906,-0.0910608619451523,0.380473911762238,-162.618026733398,-800.2919921875,491.488983154297,286.689392089844,0.722499847412109,1291.78100585938,-61.9452171325684,17.7623977661133,-544.408020019531,0.0261111222207546,79.7076110839844,-42.1389579772949
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,34.1842727661133,0.185682743787766,22.9157257080078,0.113762192428112,55.4758377075195,3.82324838638306,0.158848136663437,142.149063110352,5.0,0.329706937074661,212.107299804688,0.886237800121307,432.171569824219,8.07659721374512,0.402232676744461,3.0,-0.600190341472626,196.147720336914,291.499664306641,-0.0504361838102341,0.597767293453217,95.3519592285156,-292.681243896484,434.960388183594,95.6509246826172,0.891956806182861,727.641662597656,-24.5950736999512,16.562370300293,-142.725250244141,0.0339638255536556,41.1574440002441,-11.9937238693237
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,40.0155143737793,,15.9924840927124,,,,,,2.0,,,,,,,5.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,26.0575504302979,0.288455873727798,10.1644487380981,0.195270851254463,79.5109939575195,7.52484512329102,0.183672919869423,59.5657234191895,2.0,4.27857208251953,71.1710662841797,0.804729163646698,327.672119140625,5.9684362411499,0.640733361244202,2.0,-0.765569031238556,260.895812988281,146.287307739258,-0.0985659137368202,0.359266638755798,-114.608497619629,-311.726806640625,174.788833618164,106.232368469238,0.429263472557068,486.515625,-40.1343765258789,14.6578674316406,-126.929893493652,0.0359982177615166,54.7922439575195,-16.342041015625
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,43.9702377319336,0.297245770692825,35.4977607727051,0.0572723001241684,34.8702239990234,2.88664054870605,0.288928955793381,253.856628417969,2.0,0.381998628377914,265.267791748047,0.94272768497467,573.979431152344,7.23716115951538,0.315192729234695,0.0,-0.329361021518707,191.904983520508,416.944671630859,-0.0272226687520742,0.684807300567627,225.039688110352,-200.531341552734,435.686859130859,116.841293334961,0.715590178966522,636.218200683594,-16.5745124816895,11.8866138458252,-122.093444824219,0.0195230692625046,28.4611263275146,-10.0913867950439
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,44.4695167541504,0.199650287628174,20.9144840240479,0.16769140958786,107.903739929199,6.93669271469116,0.164366856217384,206.512725830078,5.0,0.132191672921181,370.427429199219,0.83230859041214,535.562438964844,18.5302505493164,0.501235663890839,2.0,-0.899079918861389,322.528198242188,320.937957763672,-0.0714441761374474,0.498764336109161,-1.59021854400635,-578.527465820312,575.675048828125,207.535980224609,0.894647002220154,1154.20251464844,-45.9719085693359,28.7975521087646,-372.262847900391,0.0447537936270237,74.7694625854492,-29.5813674926758
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,29.7375164031982,0.261304616928101,24.6104831695557,0.271715998649597,122.10311126709,12.3754787445068,0.164815425872803,148.907135009766,4.0,3.96326160430908,198.225112915039,0.728284001350403,327.274597167969,8.59811878204346,0.262618154287338,1.0,-0.349597156047821,118.014739990234,331.362976074219,-0.0724431499838829,0.737381875514984,213.348236083984,-157.101181030273,441.110260009766,53.0331916809082,0.981602430343628,598.21142578125,-32.5543365478516,19.1333904266357,-70.5977630615234,0.0425775237381458,51.6877288818359,-14.6291942596436
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,14.3807582855225,0.413182497024536,10.8192415237427,0.126832127571106,35.7257995605469,4.73382997512817,0.206047922372818,52.5153770446777,2.0,1.34782528877258,33.8105926513672,0.873167872428894,245.952041625977,3.51100516319275,0.338117212057114,1.0,-0.21768756210804,95.2401275634766,186.437713623047,-0.0573814325034618,0.661882758140564,91.1975860595703,-61.3177642822266,120.032844543457,26.827033996582,0.426135182380676,181.350601196289,-16.1630783081055,12.4646129608154,-17.2718563079834,0.0442513041198254,28.6276912689209,-4.5527811050415
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,33.1018943786621,0.166862040758133,17.05810546875,0.197409600019455,91.685417175293,4.64911031723022,0.113383643329144,140.844818115234,5.0,2.56596899032593,235.267486572266,0.802590429782867,372.757141113281,13.0422658920288,0.34705463051796,5.0,-0.579720854759216,161.186935424805,303.255615234375,-0.0629272758960724,0.652945399284363,142.06867980957,-269.247009277344,506.558868408203,74.8620758056641,1.09068143367767,775.805908203125,-29.2261028289795,28.0815467834473,-125.049774169922,0.0604629069566727,57.3076515197754,-13.5738458633423
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,69.9333038330078,0.160772353410721,51.6626930236816,0.0927580147981644,88.8731842041016,0.0274716839194298,0.13330814242363,583.742858886719,4.0,0.398274302482605,1144.90161132812,0.907242000102997,869.245483398438,18.5582828521729,0.36410853266716,0.0,-0.714130282402039,348.859191894531,609.259460449219,-0.0384512096643448,0.635891437530518,260.400268554688,-684.221557617188,1194.94763183594,334.248504638672,1.24718129634857,1879.16918945312,-36.8408241271973,19.3695049285889,-655.5654296875,0.0202161855995655,56.2103271484375,-35.2978782653809
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,24.1639995574951,0.143447697162628,3.35599994659424,0.0,0.0,5.79693746566772,0.203607723116875,30.348949432373,0.0,1.10134840011597,26.7799472808838,1.0,449.320861816406,3.43440723419189,0.849675238132477,0.0,-0.749754428863525,381.776824951172,67.5440444946289,-0.107067659497261,0.150324746966362,-314.232788085938,-336.880310058594,59.600944519043,171.540283203125,0.13264673948288,396.481262207031,-48.1077346801758,7.64355134963989,-151.36735534668,0.0170113425701857,55.7512855529785,-21.6158084869385
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,44.2058944702148,0.177508667111397,23.2341041564941,0.197906941175461,121.238708496094,6.70831060409546,0.153090953826904,231.402328491211,5.0,1.09770691394806,424.499206542969,0.802093088626862,491.365936279297,18.689920425415,0.383394837379456,3.0,-0.70332396030426,234.86946105957,377.735198974609,-0.0571429766714573,0.616605162620544,142.86572265625,-430.859527587891,692.941528320312,143.882125854492,1.13113987445831,1123.80102539062,-35.0060539245605,30.5089435577393,-263.946533203125,0.0498020127415657,65.5149993896484,-21.4448699951172
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,33.9695510864258,0.343726724386215,11.6684494018555,0.144412785768509,77.7491226196289,14.6932096481323,0.255542010068893,101.654808044434,1.0,8.94457054138184,107.557823181152,0.855587244033813,460.632049560547,10.7174634933472,0.649289965629578,0.0,-0.686993718147278,349.565521240234,188.815673828125,-0.0955814942717552,0.3507100045681,-160.74983215332,-369.864501953125,199.780044555664,188.199493408203,0.371075451374054,569.64453125,-51.4592781066895,19.9068298339844,-199.128082275391,0.0369753465056419,71.3661041259766,-27.7047061920166
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,47.5854454040527,0.201108053326607,39.260555267334,0.0401746556162834,26.3273639678955,0.378003716468811,0.269239515066147,342.652069091797,3.0,0.0,500.123992919922,0.959825336933136,628.995361328125,13.0444717407227,0.202110216021538,1.0,-0.294993609189987,132.447418212891,522.875305175781,-0.0200848337262869,0.797889769077301,390.427886962891,-193.316024780273,763.172058105469,86.7957992553711,1.16457438468933,956.488098144531,-13.1620483398438,19.9054164886475,-126.684379577637,0.0303749833256006,33.0674667358398,-8.62538909912109
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,68.8864440917969,0.114997953176498,34.1895523071289,0.123795501887798,99.4710922241211,1.15935397148132,0.154644533991814,326.476165771484,4.0,0.0,879.735229492188,0.876204490661621,704.040283203125,19.1152973175049,0.494329690933228,1.0,-1.33203983306885,397.199523925781,406.311828613281,-0.0718805864453316,0.505670309066772,9.11229610443115,-1070.30920410156,1094.86352539062,319.154327392578,1.36259865760803,2165.17260742188,-57.7568664550781,23.7897052764893,-860.005554199219,0.0296071786433458,81.5465698242188,-46.4082984924316
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,61.1297912597656,0.220047265291214,37.5862083435059,0.0852804034948349,62.9315986633301,4.38042068481445,0.155232846736908,391.544860839844,3.0,0.644406020641327,670.273254394531,0.914719581604004,675.005798339844,16.2986335754395,0.280977487564087,0.0,-0.480996489524841,207.343811035156,530.593566894531,-0.0358522348105907,0.719022512435913,323.249786376953,-354.9453125,908.306396484375,153.006744384766,1.23087191581726,1263.25170898438,-26.4567050933838,22.086742401123,-261.927429199219,0.0299303736537695,48.5434455871582,-19.5233917236328
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,45.0078964233398,0.164231076836586,25.3321056365967,0.208065569400787,139.300384521484,3.58266973495483,0.141639798879623,277.516174316406,6.0,2.42763757705688,550.252075195312,0.791934430599213,530.201965332031,21.8238620758057,0.38086673617363,3.0,-0.755172967910767,254.991165161133,414.511169433594,-0.0577604547142982,0.619133234024048,159.519989013672,-505.590057373047,821.882263183594,170.717178344727,1.2276017665863,1327.47229003906,-38.6707572937012,32.5971412658691,-338.493713378906,0.0486886128783226,71.2678985595703,-25.8901634216309
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,29.1519298553467,0.289340764284134,13.630069732666,0.212534800171852,98.1453170776367,9.02290630340576,0.182179838418961,123.204681396484,3.0,2.24481654167175,148.359176635742,0.787465214729309,363.639373779297,8.69952487945557,0.422239124774933,1.0,-0.508446991443634,194.98356628418,266.801116943359,-0.0849275812506676,0.577760875225067,71.8175582885742,-234.793060302734,321.273498535156,90.0404281616211,0.695721387863159,556.066528320312,-39.2182579040527,18.8389186859131,-108.423843383789,0.0407958924770355,58.0571784973145,-18.1103916168213
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,29.869930267334,0.294774770736694,15.0720701217651,0.163244336843491,77.5330047607422,10.342456817627,0.19381158053875,110.441566467285,3.0,4.28322172164917,125.647811889648,0.836755633354187,397.417633056641,8.06268501281738,0.510406494140625,1.0,-0.580682277679443,242.417892456055,232.532730102539,-0.0717399418354034,0.489593505859375,-9.88515186309814,-275.79541015625,264.549224853516,115.136528015137,0.557003617286682,540.344604492188,-34.0729293823242,16.9758396148682,-130.989196777344,0.0357423238456249,51.048770904541,-16.1829605102539
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,37.94189453125,0.211505696177483,19.6981048583984,0.0692495554685593,34.9548988342285,1.38291728496552,0.191964387893677,186.459274291992,3.0,1.5877366065979,199.71337890625,0.93075042963028,469.812194824219,9.13070774078369,0.268183976411819,1.0,-0.287247329950333,135.37043762207,369.396636962891,-0.0222100559622049,0.731816053390503,234.02619934082,-144.99299621582,395.654510498047,68.3305435180664,0.783835828304291,540.647521972656,-11.2109050750732,18.0889530181885,-73.1876907348633,0.0358362346887589,29.2998580932617,-5.65889596939087
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,42.8598594665527,0.260256469249725,27.1381397247314,0.0699867606163025,36.2535934448242,2.61636853218079,0.163890078663826,178.49919128418,3.0,0.0,250.206100463867,0.930013239383698,481.752899169922,7.74328088760376,0.334779113531113,0.0,-0.469266980886459,173.417755126953,344.588745117188,-0.0478819571435452,0.665220856666565,171.170974731445,-243.083343505859,483.017333984375,89.8315200805664,0.932454168796539,726.100646972656,-24.803165435791,14.9482316970825,-125.918746948242,0.0288572274148464,39.7513961791992,-12.8481998443604
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,30.7391014099121,0.259790599346161,17.8808975219727,0.195772081613541,88.4177017211914,6.59210014343262,0.163485750555992,156.993316650391,3.0,3.47920727729797,210.41227722168,0.804227888584137,363.218200683594,9.67952919006348,0.230330571532249,2.0,-0.308703482151031,104.02555847168,347.6103515625,-0.0486094057559967,0.769669413566589,243.58479309082,-139.421569824219,465.88916015625,46.9816780090332,1.03155922889709,605.310729980469,-21.9537525177002,21.4321517944336,-62.9677886962891,0.0474544912576675,43.3859062194824,-9.9151029586792
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,13.911171913147,0.381202846765518,6.17082786560059,0.328761547803879,91.6397705078125,8.76097297668457,0.356867551803589,26.6752910614014,2.0,1.01007032394409,22.9791564941406,0.671238481998444,187.102584838867,2.31064033508301,0.656676709651947,1.0,-0.565687417984009,183.04362487793,95.6987380981445,-0.118918165564537,0.343323260545731,-87.3448791503906,-157.681045532227,82.4386978149414,51.0220108032227,0.295752316713333,240.119750976562,-33.1475296020508,8.28951930999756,-43.9523887634277,0.0297390017658472,41.4370498657227,-9.23962020874023
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,43.8331031799316,0.176493629813194,30.7508983612061,0.0628955364227295,52.7085189819336,3.15654039382935,0.285794585943222,409.352325439453,4.0,3.32721996307373,657.291381835938,0.937104463577271,785.32421875,23.6106376647949,0.417125165462494,0.0,-0.669772148132324,349.564544677734,488.468200683594,-0.0460488498210907,0.582874834537506,138.90364074707,-561.290954589844,784.32666015625,292.946533203125,0.935914099216461,1345.61755371094,-38.5904426574707,28.173885345459,-470.380187988281,0.0336190760135651,66.7643280029297,-32.3400535583496
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,51.2346534729004,0.120742648839951,41.123348236084,0.222162261605263,165.937805175781,1.27572560310364,0.0951560586690903,400.624877929688,11.0,0.553618013858795,1169.20471191406,0.777837753295898,580.98388671875,23.8604068756104,0.281895309686661,4.0,-0.82269811630249,210.553726196289,536.367980957031,-0.0646257922053337,0.718104660511017,325.814239501953,-614.491088867188,1565.36450195312,157.267150878906,2.09575438499451,2179.85571289062,-48.2704086303711,31.9449920654297,-458.976715087891,0.0427688620984554,80.2154006958008,-36.0542144775391
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,42.8522758483887,0.142010137438774,24.1697254180908,0.369696080684662,187.077926635742,1.88868224620819,0.117212854325771,159.347045898438,7.0,0.353873878717422,389.419952392578,0.630303919315338,318.953735351562,12.8538379669189,0.377715975046158,3.0,-0.923080384731293,191.136245727539,314.895416259766,-0.0928866118192673,0.62228399515152,123.759170532227,-467.107879638672,769.556457519531,96.7209854125977,1.52076745033264,1236.66442871094,-47.0035667419434,25.401252746582,-236.371383666992,0.0501969642937183,72.4048156738281,-23.7852916717529
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,34.6754455566406,0.286376029253006,27.8825531005859,0.0489623248577118,26.9410057067871,2.73214745521545,0.154194787144661,218.01286315918,3.0,0.0,297.218109130859,0.951037645339966,523.298461914062,8.37490177154541,0.279923588037491,1.0,-0.381621330976486,154.025009155273,396.214477539062,-0.0310264639556408,0.720076441764832,242.189483642578,-209.983123779297,540.161376953125,84.7506408691406,0.98168408870697,750.144470214844,-17.071985244751,15.2204656600952,-115.541007995605,0.0276615303009748,32.2924499511719,-9.39368057250977
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,110.226028442383,0.0711168125271797,68.7759704589844,0.174336791038513,280.616241455078,1.03089094161987,0.0518570058047771,1577.26550292969,14.0,0.273979932069778,8697.75390625,0.825663208961487,1329.00524902344,98.0235824584961,0.391224384307861,7.0,-2.15738773345947,629.723205566406,979.898376464844,-0.0528375990688801,0.608775615692139,350.175170898438,-3472.57788085938,5403.6015625,1013.61596679688,3.35706353187561,8876.1796875,-85.0485382080078,60.8985252380371,-5589.5361328125,0.0378340668976307,145.947067260742,-136.895950317383
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,91.6392364501953,0.174398750066757,61.6367645263672,0.0448214896023273,46.7587928771973,0.293034046888351,0.135615482926369,724.774291992188,1.0,0.0767686367034912,1407.5048828125,0.955178499221802,996.4638671875,19.6609153747559,0.334039092063904,0.0,-0.648700833320618,348.477142333984,694.745483398438,-0.0270744673907757,0.665960907936096,346.268341064453,-676.739379882812,1349.18933105469,363.539276123047,1.29328989982605,2025.9287109375,-28.2446975708008,18.8463268280029,-705.989868164062,0.0180654879659414,47.0910224914551,-29.4655075073242
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,44.2586517333984,0.166080102324486,37.4453468322754,0.0530511848628521,40.3632659912109,1.60812270641327,0.159015119075775,434.953216552734,6.0,0.875987589359283,808.322814941406,0.946948826313019,720.473022460938,20.0085182189941,0.248619109392166,2.0,-0.462037056684494,189.158432006836,571.677795410156,-0.0250612013041973,0.751380860805511,382.519378662109,-351.534545898438,1062.41369628906,143.918594360352,1.39637625217438,1413.9482421875,-19.0674705505371,26.298059463501,-267.460235595703,0.0345646776258945,45.3655319213867,-14.5072231292725
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,19.1531715393066,0.266473144292831,8.2048282623291,0.479390829801559,174.013809204102,13.2956695556641,0.309746861457825,59.3153343200684,3.0,3.08793520927429,57.7482643127441,0.520609200000763,188.975631713867,7.89074802398682,0.549827456474304,0.0,-0.535301387310028,199.581558227539,163.40788269043,-0.0996629074215889,0.450172543525696,-36.1736793518066,-194.308746337891,159.090759277344,72.4459991455078,0.438279300928116,353.399505615234,-36.1765823364258,21.7382297515869,-70.5320281982422,0.0598866753280163,57.9148139953613,-13.1317176818848
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,18.1111717224121,0.254386872053146,6.048828125,0.0,0.0,18.10622215271,0.246834740042686,62.3514442443848,0.0,1.44384729862213,31.9627208709717,1.0,381.415252685547,4.17247915267944,0.571401715278625,0.0,-0.29291307926178,217.941329956055,163.473922729492,-0.0598486661911011,0.428598284721375,-54.4674110412598,-111.72151184082,83.8003234863281,83.1261444091797,0.219708889722824,195.521835327148,-22.8271942138672,10.9394655227661,-42.6122894287109,0.0286812502890825,33.766658782959,-8.70664024353027
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,47.3514442443848,0.232919707894325,26.450553894043,0.0539373084902763,39.6487579345703,2.30175137519836,0.127043545246124,278.793212890625,4.0,0.421569496393204,462.301544189453,0.946062684059143,695.440856933594,15.1677875518799,0.484057188034058,3.0,-0.802675187587738,355.825408935547,379.264221191406,-0.0405332148075104,0.515942811965942,23.4388084411621,-590.038208007812,628.905029296875,261.563568115234,0.855548739433289,1218.94323730469,-29.7955455780029,20.6339282989502,-433.730987548828,0.0280699487775564,50.4294738769531,-21.9023971557617
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,32.0658950805664,0.282865166664124,19.634105682373,0.176912873983383,101.864486694336,9.87626266479492,0.246237322688103,262.201995849609,2.0,2.276686668396,301.646545410156,0.823087155818939,473.924530029297,13.7034664154053,0.209122523665428,1.0,-0.240582048892975,120.410453796387,455.378570556641,-0.0364110954105854,0.790877461433411,334.968109130859,-138.524505615234,523.883850097656,69.3310165405273,0.90985381603241,662.408325195312,-20.9651107788086,23.7994575500488,-79.7608871459961,0.0413336418569088,44.7645683288574,-12.0714797973633
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,64.3554458618164,0.151633962988853,29.9205532073975,0.172052606940269,114.686645507812,2.12031626701355,0.132530823349953,255.592819213867,3.0,0.22506745159626,522.327392578125,0.827947378158569,551.892272949219,13.750617980957,0.424764752388,0.0,-0.868045687675476,283.139251708984,383.439697265625,-0.0642839148640633,0.575235247612,100.30046081543,-578.620971679688,783.594177246094,188.734649658203,1.17554593086243,1362.21520996094,-42.8503036499023,20.62864112854,-385.696563720703,0.0309470351785421,63.4789428710938,-28.5631084442139
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,15.7367582321167,0.300515115261078,15.4172420501709,0.47160467505455,181.745391845703,6.75252199172974,0.292862862348557,84.0599975585938,3.0,9.13146018981934,89.9117813110352,0.528395295143127,203.631164550781,11.1351718902588,0.433996915817261,2.0,-0.464209347963333,167.252227783203,218.124313354492,-0.10318149626255,0.566003084182739,50.8720893859863,-178.895401000977,233.30891418457,64.4550857543945,0.605405032634735,412.204315185547,-39.763729095459,28.8942642211914,-68.9420928955078,0.0749767050147057,68.6579895019531,-15.3240079879761
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,47.7230682373047,0.285534173250198,33.2229347229004,0.00685573928058147,4.29887676239014,0.146370410919189,0.198510691523552,267.158996582031,1.0,0.174969911575317,300.689208984375,0.993144273757935,622.7490234375,8.96509265899658,0.320533007383347,0.0,-0.360762029886246,200.989547729492,426.058349609375,-0.022285345941782,0.679467022418976,225.068801879883,-226.215072631836,479.531524658203,126.030067443848,0.764744639396667,705.74658203125,-13.9739789962769,14.2973022460938,-141.847686767578,0.0228009726852179,28.2712802886963,-8.76235389709473
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,19.3543434143066,0.185113176703453,18.8016567230225,0.763270199298859,286.929748535156,6.62666940689087,0.181984648108482,71.9323348999023,6.0,0.360908210277557,128.482345581055,0.236729770898819,88.991828918457,11.0833053588867,0.490986049175262,4.0,-0.876977503299713,184.572250366211,191.349319458008,-0.142742201685905,0.509013950824738,6.77707004547119,-329.674774169922,341.779663085938,69.3846893310547,0.909178137779236,671.454467773438,-53.6598701477051,29.4830265045166,-123.931854248047,0.0784286633133888,83.1428985595703,-20.1719017028809
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,28.5391025543213,0.362886160612106,15.3048982620239,0.165195137262344,99.2382888793945,11.6780824661255,0.219309434294701,168.288497924805,0.0,4.66721391677856,167.129470825195,0.834804892539978,501.495452880859,10.1719522476196,0.533673226833344,2.0,-0.529997706413269,320.595489501953,280.138244628906,-0.0545152388513088,0.466326802968979,-40.4572601318359,-318.387512207031,278.208892822266,192.592529296875,0.463115155696869,596.596435546875,-32.7491416931152,16.9325466156006,-191.266128540039,0.0281864423304796,49.6816902160645,-19.6735153198242
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,20.1315517425537,0.317841172218323,7.58844900131226,0.122510261833668,41.7046432495117,7.04897975921631,0.152903541922569,60.581428527832,2.0,1.00019085407257,57.6344833374023,0.877489745616913,298.712890625,5.71537399291992,0.477223992347717,2.0,-0.454009711742401,162.455413818359,177.962127685547,-0.0712477490305901,0.522776007652283,15.5067129135132,-154.552871704102,169.305267333984,55.3026733398438,0.497345894575119,323.858123779297,-24.2539844512939,16.789306640625,-52.6125068664551,0.0493197441101074,41.0432891845703,-8.25648212432861
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,36.1203422546387,0.198216676712036,17.9776554107666,0.11485293507576,69.3977966308594,6.24335432052612,0.262347221374512,147.843734741211,2.0,9.94300556182861,170.214447021484,0.885147035121918,534.834045410156,15.272274017334,0.595055282115936,0.0,-0.685095012187958,359.551330566406,244.68049621582,-0.0817791074514389,0.404944717884064,-114.87084197998,-413.956176757812,281.703887939453,217.252349853516,0.466218203306198,695.660095214844,-49.4135360717773,25.2755222320557,-250.125503540039,0.0418308340013027,74.6890563964844,-29.8572311401367
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,55.3830337524414,,47.8105545043945,,,,,,0.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,50.6206169128418,0.287156075239182,32.2553825378418,0.0182310566306114,13.1002779006958,1.51290762424469,0.0722443535923958,318.799713134766,2.0,0.0,410.494750976562,0.98176896572113,705.468994140625,11.7548170089722,0.382580101490021,0.0,-0.492620021104813,274.910308837891,443.658996582031,-0.0235251765698195,0.617419898509979,168.748687744141,-353.981597900391,571.266784667969,197.542098999023,0.795005857944489,925.248413085938,-16.904468536377,16.3586406707764,-254.360305786133,0.0227655731141567,33.263111114502,-12.1470317840576
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,32.361515045166,0.389582335948944,21.6384830474854,0.00290032173506916,1.5904313325882,0.481914192438126,0.156112372875214,122.772094726562,2.0,0.584233283996582,84.536735534668,0.997099697589874,546.773315429688,5.08334493637085,0.591716170310974,0.0,-0.407435864210129,324.475708007812,223.888061523438,-0.0122147714719176,0.408283829689026,-100.587646484375,-223.423065185547,154.16178894043,177.930709838867,0.281130522489548,377.584869384766,-6.69813776016235,9.27002334594727,-122.517112731934,0.0169048793613911,15.9681615829468,-3.673015832901
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,36.9262733459473,0.24507962167263,24.893726348877,0.167537078261375,80.3045654296875,5.50689601898193,0.213337615132332,183.785842895508,3.0,0.925866842269897,244.03205871582,0.832462906837463,399.019561767578,10.023154258728,0.200067281723022,1.0,-0.265650659799576,95.8970718383789,383.427062988281,-0.0331603549420834,0.799932718276978,287.529998779297,-127.33277130127,509.117004394531,45.9657821655273,1.06215596199036,636.449768066406,-15.8945579528809,20.9110145568848,-61.0336685180664,0.0436260402202606,36.8055725097656,-7.61864519119263
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,21.7287578582764,0.266094893217087,8.11324214935303,0.353387296199799,135.255874633789,7.20675468444824,0.237287178635597,67.9948272705078,3.0,3.43268656730652,83.7220611572266,0.646612703800201,247.485321044922,9.02669143676758,0.535842418670654,2.0,-0.659783065319061,205.088973999023,177.652221679688,-0.0946730375289917,0.464157551527023,-27.4367561340332,-252.526153564453,218.743270874023,78.4960021972656,0.571517467498779,471.269439697266,-36.2352714538574,23.584321975708,-96.6521682739258,0.0616195015609264,59.8195953369141,-13.8687314987183
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,44.0042724609375,0.247503951191902,25.0737266540527,0.0450762137770653,27.7262077331543,3.11549520492554,0.0831072181463242,228.141754150391,3.0,1.74657678604126,338.633850097656,0.954923808574677,587.369995117188,13.099235534668,0.396998107433319,1.0,-0.589269578456879,244.192016601562,370.904174804688,-0.0520615130662918,0.603001892566681,126.71216583252,-362.457489013672,550.538024902344,150.201583862305,0.895043790340424,912.995544433594,-32.0228385925293,21.2962379455566,-222.946228027344,0.0346226133406162,53.3190765380859,-19.6971263885498
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,7.70037889480591,0.631549954414368,3.69962096214294,0.0,0.0,52.8239517211914,0.369666755199432,55.83447265625,0.0,10.6474771499634,12.3360748291016,1.0,323.893341064453,2.89161396026611,0.467771142721176,0.0,-0.103349409997463,151.507949829102,172.385375976562,-0.0530903302133083,0.532228827476501,20.877420425415,-33.4741859436035,38.0868453979492,49.0724143981934,0.117590703070164,71.5610275268555,-17.1956043243408,8.92767333984375,-10.8420648574829,0.0275636222213507,26.1232776641846,-5.56954145431519
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,24.9715518951416,0.197343394160271,8.90844917297363,0.0,0.0,9.40807342529297,0.208939373493195,80.323371887207,0.0,1.14332985877991,51.5675621032715,1.0,407.807434082031,5.02445697784424,0.517017185688019,0.0,-0.331924736499786,210.843444824219,196.963989257812,-0.0442755818367004,0.482982814311981,-13.8794584274292,-135.361373901367,126.450759887695,85.9835205078125,0.310074687004089,261.812133789062,-18.0559101104736,12.3206615447998,-55.2013702392578,0.0302119590342045,30.3765716552734,-7.36333465576172
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,29.94313621521,0.256106972694397,15.4188632965088,0.171379685401917,81.2895126342773,4.71168899536133,0.168443113565445,140.094100952148,5.0,5.842848777771,183.390289306641,0.828620314598083,393.034576416016,11.9484786987305,0.37731346487999,2.0,-0.493922472000122,178.968856811523,295.355224609375,-0.0513994991779327,0.622686564922333,116.386367797852,-234.279327392578,386.634979248047,84.8892440795898,0.815128326416016,620.914306640625,-24.3800201416016,25.1905364990234,-111.124328613281,0.0531082823872566,49.570556640625,-11.5640306472778
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,23.6399993896484,0.16666667163372,2.51999998092651,0.0,0.0,9.8576192855835,0.16666667163372,54.9492111206055,0.0,0.849113583564758,41.4097518920898,1.0,449.400115966797,6.90162563323975,0.727920949459076,0.0,-0.548561573028564,327.127746582031,122.272354125977,-0.0914269313216209,0.272079050540924,-204.855407714844,-246.523635864258,92.1445083618164,147.011260986328,0.205038905143738,338.668151855469,-41.087272644043,15.3574180603027,-110.787750244141,0.0341731496155262,56.4446907043457,-18.4646244049072
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,49.543514251709,0.0964939370751381,35.7324829101562,0.238620519638062,194.806442260742,2.10499691963196,0.101156875491142,356.775085449219,9.0,0.171787366271019,1238.19787597656,0.761379480361938,621.579528808594,31.114933013916,0.464692413806915,2.0,-1.61272799968719,379.368377685547,437.017639160156,-0.0898140668869019,0.535307586193085,57.6492576599121,-1316.60852050781,1516.68188476562,309.711029052734,1.85780000686646,2833.29028320312,-73.3229522705078,38.1130142211914,-1074.86071777344,0.0466850437223911,111.435966491699,-59.8598289489746
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,60.5060653686523,0.13219778239727,30.2499332427979,0.206051856279373,212.870895385742,2.40949940681458,0.184516087174416,447.761962890625,3.0,12.6268539428711,1049.57543945312,0.793948113918304,820.222900390625,60.6362648010254,0.580465495586395,0.0,-1.36063873767853,599.67529296875,433.418518066406,-0.0688302218914032,0.419534534215927,-166.256759643555,-1405.66735839844,1015.95361328125,619.520812988281,0.98340892791748,2421.62109375,-71.1080703735352,58.6938629150391,-1452.18627929688,0.056813683360815,129.801940917969,-73.461311340332
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,17.5871715545654,0.324440598487854,5.21282815933228,0.0,0.0,23.2880554199219,0.180951297283173,52.3236122131348,0.0,0.921889185905457,21.0307731628418,1.0,349.857360839844,3.48540091514587,0.572520077228546,0.0,-0.23011676967144,200.300354003906,149.556991577148,-0.059131383895874,0.427479922771454,-50.7433662414551,-80.5080413818359,60.1124267578125,70.0765533447266,0.171819821000099,140.620468139648,-20.6875495910645,9.96234893798828,-28.1663303375244,0.02847545966506,30.6498985290527,-7.23769092559814
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,29.4535503387451,0.245290100574493,11.786449432373,0.248214825987816,115.665618896484,0.461048513650894,0.214238375425339,73.5876159667969,2.0,0.323400378227234,99.041748046875,0.751785159111023,350.324371337891,5.72040748596191,0.66111558675766,1.0,-0.889797031879425,308.0732421875,157.916732788086,-0.110353901982307,0.33888441324234,-150.156509399414,-414.636505126953,212.540512084961,143.559051513672,0.456105321645737,627.177001953125,-51.4238128662109,12.2758159637451,-193.216461181641,0.0263435188680887,63.6996269226074,-23.9629802703857
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,52.3634796142578,0.161188200116158,28.3505191802979,0.156343519687653,107.044540405273,0.959405541419983,0.141150578856468,271.567626953125,4.0,0.18643781542778,559.733459472656,0.843656480312347,577.630676269531,14.9836921691895,0.420693039894104,0.0,-0.867098808288574,288.038116455078,396.637145996094,-0.0600459724664688,0.579306960105896,108.599021911621,-593.681091308594,817.516723632812,197.212554931641,1.1940211057663,1411.19775390625,-41.1119918823242,21.8843784332275,-406.478759765625,0.0319631509482861,62.9963684082031,-28.1483631134033
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,20.3283081054688,0.58500200510025,13.5516910552979,0.0272436700761318,8.98299121856689,5.25506830215454,0.211803749203682,93.2424087524414,1.0,5.46333122253418,52.1967010498047,0.972756326198578,320.744659423828,4.2493371963501,0.142364501953125,1.0,-0.079695038497448,46.9415130615234,282.7861328125,-0.0147376181557775,0.857635498046875,235.844635009766,-26.2776584625244,158.302474975586,15.477915763855,0.48010066151619,184.580123901367,-4.85940027236938,12.8874158859253,-8.66447067260742,0.0390850305557251,17.7468166351318,-1.60227870941162
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,27.2959308624268,0.217134490609169,18.0040702819824,0.150737315416336,96.2568664550781,12.6559791564941,0.2974873483181,177.393280029297,4.0,0.418693661689758,247.081039428711,0.849262654781342,542.316711425781,14.6833562850952,0.564973950386047,3.0,-0.786920130252838,360.777435302734,277.796142578125,-0.0726997181773186,0.435026049613953,-82.9812927246094,-502.506408691406,386.926483154297,230.382949829102,0.605923116207123,889.432922363281,-46.4241218566895,22.9939918518066,-320.887329101562,0.0360083691775799,69.4181137084961,-29.6452178955078
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,27.4759292602539,0.234716936945915,16.6800708770752,0.285793840885162,130.851028442383,5.02672290802002,0.218195930123329,136.211288452148,4.0,1.22829222679138,182.875961303711,0.714206159114838,327.000091552734,8.23919105529785,0.350222706794739,0.0,-0.470205634832382,160.349868774414,297.501251220703,-0.0790180712938309,0.649777293205261,137.151397705078,-215.2841796875,399.422332763672,73.4163665771484,0.87238472700119,614.706481933594,-36.1785125732422,17.9953498840332,-98.5681076049805,0.039303932338953,54.1738624572754,-16.5643730163574
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,46.8309288024902,0.152720645070076,25.929069519043,0.171871408820152,116.102493286133,3.98396849632263,0.185181498527527,179.182220458984,4.0,0.0,403.212005615234,0.828128576278687,559.4169921875,14.162654876709,0.607337772846222,1.0,-1.36668634414673,410.268524169922,265.2509765625,-0.0937147587537766,0.392662227153778,-145.017532348633,-923.223266601562,596.891723632812,277.144378662109,0.883603990077972,1520.11499023438,-63.3061447143555,20.965576171875,-623.655334472656,0.0310362260788679,84.2717208862305,-42.7645378112793
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,65.0762023925781,0.20518159866333,36.357795715332,0.0336337946355343,23.3241901397705,0.771320760250092,0.0453237965703011,359.504913330078,1.0,0.136835739016533,657.250732421875,0.966366231441498,670.150634765625,17.3939208984375,0.252444535493851,0.0,-0.461521804332733,175.063934326172,518.410888671875,-0.021819518879056,0.747555434703827,343.346954345703,-320.053741455078,947.764343261719,121.40242767334,1.36668884754181,1267.81811523438,-15.1312875747681,25.0822677612305,-221.94921875,0.0361689664423466,40.2135543823242,-10.4931669235229
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,21.3911724090576,0.365066587924957,5.80882787704468,0.0495563931763172,17.9659824371338,6.55878019332886,0.15909019112587,37.5586395263672,1.0,1.05066609382629,30.7779026031494,0.950443625450134,344.570129394531,3.6694324016571,0.714236199855804,1.0,-0.585289895534515,258.936401367188,103.599708557129,-0.0923226177692413,0.285763829946518,-155.336700439453,-212.188720703125,84.8960952758789,93.8738021850586,0.234172791242599,297.084808349609,-33.4702835083008,10.1215629577637,-76.9260787963867,0.0279187709093094,43.5918464660645,-12.1341876983643
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,53.0762748718262,0.113970197737217,37.4797248840332,0.274856895208359,176.083450317383,3.86243271827698,0.0998442396521568,272.018676757812,9.0,0.207237794995308,798.945190429688,0.725143074989319,464.553344726562,19.9768295288086,0.337211579084396,2.0,-0.990423083305359,216.030151367188,424.606658935547,-0.074732780456543,0.662788450717926,208.576522827148,-634.50146484375,1247.11096191406,138.396865844727,1.94667387008667,1881.61242675781,-47.8765716552734,31.182767868042,-406.485015869141,0.0486746430397034,79.0593414306641,-30.6714935302734
-InChI%3D1S%2FCClN%2Fc2-1-3,5.03999996185303,0.887264966964722,1.08000004291534,0.615090787410736,133.875015258789,55.1910171508789,1.0,15.5993556976318,1.0,71.6714782714844,4.14656162261963,0.384909212589264,83.7758026123047,4.14656162261963,0.670704305171967,0.0,-0.178284078836441,145.979339599609,71.6714782714844,-0.0789391025900841,0.329295694828033,-74.307861328125,-38.8036727905273,19.051441192627,31.7725219726562,0.0875321328639984,57.8551139831543,-17.1811599731445,19.051441192627,-8.44565105438232,0.0875321328639984,36.2326011657715,-3.73949337005615
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,44.8623085021973,,30.7776908874512,,,,,,3.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,19.4143447875977,0.20497927069664,8.74565601348877,0.0,0.0,4.93143606185913,0.130218967795372,71.3754119873047,0.0,1.80908608436584,34.1716346740723,1.0,356.748992919922,4.23847103118896,0.439180463552475,0.0,-0.210261672735214,156.677185058594,200.071807861328,-0.0284716002643108,0.560819566249847,43.3946228027344,-75.0106353759766,95.7862167358398,55.8944244384766,0.268497496843338,170.796859741211,-10.1572141647339,11.8808212280273,-26.7599697113037,0.0333030298352242,22.0380363464355,-3.62357592582703
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,48.5154457092285,0.187507718801498,30.2825546264648,0.118125319480896,91.0835037231445,3.54576444625854,0.164692342281342,400.282257080078,4.0,1.49165332317352,672.182250976562,0.881874680519104,679.99169921875,18.0178070068359,0.326755404472351,0.0,-0.548710763454437,251.952972412109,519.122192382812,-0.0468228496611118,0.673244595527649,267.169219970703,-423.097229003906,871.746704101562,194.274688720703,1.13055992126465,1294.84387207031,-36.1039390563965,23.3671207427979,-326.239776611328,0.0303045958280563,59.4710578918457,-27.8388500213623
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,40.2594795227051,0.191090866923332,25.4205188751221,0.155854612588882,92.9960021972656,3.93460273742676,0.164804816246033,239.842544555664,5.0,0.98993182182312,408.709777832031,0.84414541721344,503.688323974609,13.7557573318481,0.326345860958099,3.0,-0.55611789226532,194.725448608398,401.958862304688,-0.0502330139279366,0.673654139041901,207.233413696289,-331.826843261719,684.968200683594,116.18962097168,1.14795744419098,1016.79504394531,-29.9732513427734,23.0536594390869,-197.995864868164,0.0386362746357918,53.026912689209,-17.8845691680908
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,30.6719303131104,0.257811635732651,15.6680698394775,0.161590620875359,77.2025680541992,9.00151634216309,0.187083840370178,119.936546325684,2.0,0.353012084960938,155.307723999023,0.83840936422348,400.563842773438,8.24803161621094,0.474563390016556,1.0,-0.614519536495209,226.730438232422,251.03596496582,-0.0780422315001488,0.525436639785767,24.3055286407471,-293.596801757812,325.070404052734,108.324180603027,0.680396139621735,618.667175292969,-37.2859573364258,17.2637329101562,-140.270690917969,0.0361342541873455,54.549690246582,-17.8139781951904
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,31.7378597259521,0.492011576890945,21.8641395568848,0.109999425709248,41.9245223999023,9.80835151672363,0.263627767562866,130.257690429688,1.0,5.79699420928955,103.825561523438,0.890000581741333,339.20947265625,4.97214126586914,0.103298239409924,1.0,-0.0823367685079575,39.3704719543457,341.763519287109,-0.0236481372267008,0.896701753139496,302.39306640625,-31.3813419342041,272.412231445312,15.005425453186,0.714741349220276,303.793579101562,-9.013108253479,13.0456514358521,-11.9604969024658,0.0342285186052322,22.0587596893311,-3.43520212173462
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,39.7507247924805,0.203916251659393,26.6932773590088,0.0478828512132168,27.6816120147705,0.975626945495605,0.197927236557007,194.05387878418,3.0,1.04673397541046,293.500152587891,0.952117145061493,550.429565429688,9.97185230255127,0.419369876384735,0.0,-0.634283244609833,242.442428588867,335.668762207031,-0.0502092242240906,0.580630123615265,93.2263412475586,-366.686248779297,507.688049316406,140.158676147461,0.878184080123901,874.374328613281,-29.0265140533447,17.2490215301514,-211.985427856445,0.0298368576914072,46.2755355834961,-16.7805519104004
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,44.9636878967285,0.187189534306526,24.336311340332,0.0571621097624302,44.7465286254883,4.11015892028809,0.226950168609619,385.764190673828,2.0,0.0,709.395446777344,0.94283789396286,738.054016113281,20.6785411834717,0.370465308427811,1.0,-0.681261777877808,290.000457763672,492.800109863281,-0.0422648042440414,0.629534661769867,202.799652099609,-533.292114257812,906.2275390625,227.01252746582,1.15767359733582,1439.51965332031,-33.0849151611328,26.4161052703857,-417.461364746094,0.033745639026165,59.5010185241699,-25.898889541626
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,37.7391357421875,0.193226426839828,15.6028633117676,0.318170249462128,183.030517578125,5.75600099563599,0.183146074414253,150.313400268555,4.0,3.51917481422424,267.595642089844,0.681829750537872,392.229156494141,16.3966636657715,0.54577624797821,2.0,-0.971618950366974,313.963073730469,261.296600341797,-0.0832969024777412,0.45422375202179,-52.6664695739746,-558.933166503906,465.173645019531,180.610290527344,0.808632433414459,1024.10681152344,-47.9173469543457,28.5030651092529,-321.53173828125,0.0495481714606285,76.42041015625,-27.5649185180664
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,41.336238861084,0.175758108496666,31.3837604522705,0.028195159509778,16.552267074585,0.186354130506516,0.0939654260873795,256.746215820312,5.0,0.508274793624878,415.209686279297,0.971804857254028,570.50830078125,10.4538269042969,0.255030900239944,4.0,-0.412435710430145,149.71858215332,437.341949462891,-0.0223350040614605,0.744969069957733,287.623382568359,-242.124740600586,707.268920898438,87.8938751220703,1.20476317405701,949.393676757812,-13.1119995117188,17.8070678710938,-142.141876220703,0.0303325895220041,30.9190673828125,-7.69753789901733
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,44.7106513977051,0.209462150931358,30.6853466033936,0.106413684785366,69.314208984375,2.8513867855072,0.156036093831062,323.635498046875,5.0,0.323870241641998,579.029174804688,0.893586337566376,582.051330566406,15.3201551437378,0.23720720410347,0.0,-0.424396902322769,154.508605957031,496.856964111328,-0.0379454009234905,0.762792766094208,342.348327636719,-276.437530517578,888.946594238281,100.641586303711,1.36474299430847,1165.38415527344,-24.7163276672363,23.5200576782227,-180.061874389648,0.0361088439822197,48.236385345459,-16.099365234375
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,34.2658958435059,0.21660353243351,22.9341049194336,0.178131505846977,92.8330154418945,4.75600814819336,0.18855020403862,201.039627075195,4.0,0.818291664123535,302.03564453125,0.821868479251862,428.315765380859,12.8220310211182,0.259784430265427,1.0,-0.39029198884964,135.386352539062,385.762451171875,-0.0375686623156071,0.740215539932251,250.376098632812,-203.400192260742,579.557373046875,70.5564270019531,1.11207664012909,782.957580566406,-19.5788631439209,24.6033973693848,-106.001762390137,0.0472099296748638,44.182258605957,-10.2035007476807
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,43.1050682067871,0.200762391090393,34.1209335327148,0.110203824937344,80.2711639404297,2.22410178184509,0.265532582998276,334.553344726562,3.0,5.37325763702393,494.263519287109,0.889796197414398,648.117004394531,21.1541519165039,0.369420826435089,1.0,-0.545776128768921,269.081756591797,459.306396484375,-0.0350911319255829,0.630579173564911,190.224624633789,-397.536895751953,678.571594238281,195.995986938477,0.931607067584991,1076.10852050781,-25.559965133667,29.0424156188965,-289.561157226562,0.0398721694946289,54.6023788452148,-18.6175765991211
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,54.0226516723633,0.164487555623055,26.0173473358154,0.113063231110573,75.7516555786133,2.37867832183838,0.081189252436161,271.830444335938,4.0,0.183199405670166,478.310455322266,0.886936783790588,594.242065429688,18.591178894043,0.394440740346909,2.0,-0.694054484367371,264.272796630859,405.720886230469,-0.052894402295351,0.605559289455414,141.448089599609,-465.012115478516,713.902954101562,177.061111450195,1.06553685665131,1178.9150390625,-35.4389152526855,27.7482891082764,-311.55517578125,0.0414157472550869,63.1872024536133,-23.7438488006592
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,41.8937225341797,0.148889571428299,22.1642761230469,0.189835250377655,135.823760986328,0.686913371086121,0.187391191720963,192.201751708984,3.0,2.71676540374756,428.882995605469,0.810164749622345,579.658508300781,17.0418548583984,0.62454354763031,1.0,-1.39361941814423,446.849792480469,268.632446289062,-0.0900551825761795,0.375456482172012,-178.217361450195,-997.109985351562,599.432067871094,319.713104248047,0.837801396846771,1596.5419921875,-64.4328842163086,23.8186950683594,-713.414489746094,0.033290408551693,88.251579284668,-46.1005859375
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,28.1031360626221,0.359549582004547,11.9988632202148,0.161760315299034,65.9130859375,12.4308309555054,0.226403653621674,79.2186508178711,2.0,3.74135875701904,76.6712036132812,0.838239669799805,341.560668945312,4.78114652633667,0.522879362106323,1.0,-0.50606507062912,213.059616088867,194.414123535156,-0.0804985910654068,0.477120608091354,-18.6455001831055,-206.208221435547,188.162307739258,86.8162002563477,0.461777746677399,394.370544433594,-32.8010597229004,11.7336311340332,-84.0244369506836,0.0287960413843393,44.5346908569336,-13.3655710220337
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,54.9480667114258,0.136350870132446,31.0859336853027,0.0741272419691086,52.6717376708984,0.368896216154099,0.181009367108345,293.820709228516,2.0,0.0,676.345703125,0.92587274312973,657.886657714844,16.6329402923584,0.418053805828094,0.0,-0.962317764759064,297.051635742188,413.506774902344,-0.057492658495903,0.581946194171906,116.455116271973,-683.782958984375,951.850891113281,211.072555541992,1.33958148956299,1635.63391113281,-40.8518905639648,23.4082660675049,-485.867736816406,0.0329434797167778,64.2601547241211,-29.0276546478271
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,38.7982406616211,0.259942978620529,27.7837600708008,0.123778253793716,65.6694259643555,6.8624701499939,0.145979359745979,235.578063964844,4.0,3.10987591743469,341.90966796875,0.876221716403961,464.871459960938,11.3428659439087,0.163054510951042,3.0,-0.236651539802551,86.507080078125,444.033782958984,-0.0315516255795956,0.836945474147797,357.526702880859,-125.553314208984,644.454895019531,45.8955421447754,1.21471297740936,770.008239746094,-16.7394256591797,21.3798160552979,-66.6111679077148,0.0402981527149677,38.1192436218262,-8.88094997406006
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,52.5774459838867,0.20419605076313,44.3945541381836,0.0558035895228386,45.6457633972168,1.00604200363159,0.139213547110558,492.820831298828,4.0,1.31396222114563,776.179992675781,0.944196403026581,772.326049804688,15.9595146179199,0.263432741165161,0.0,-0.414899706840515,215.480545043945,602.491271972656,-0.0241090729832649,0.736567258834839,387.010711669922,-339.376251220703,948.908081054688,176.25700378418,1.16007435321808,1288.28430175781,-19.7205410003662,19.5110816955566,-277.600219726562,0.0238530021160841,39.2316246032715,-16.1308460235596
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,73.2429656982422,0.132708176970482,42.9170379638672,0.151327252388,168.387191772461,0.767213761806488,0.101643837988377,725.501708984375,4.0,0.882251024246216,1888.26342773438,0.848672747612,944.348205566406,39.3130683898926,0.414058029651642,2.0,-1.07766890525818,460.737030029297,651.998413085938,-0.0456979721784592,0.585941970348358,191.261352539062,-1199.16040039062,1696.95629882812,512.678405761719,1.52503132820129,2896.11669921875,-50.8497505187988,35.3301124572754,-1334.34826660156,0.0317506864666939,86.1798629760742,-56.5823211669922
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,38.7343444824219,0.110368110239506,12.2256555557251,0.0128823462873697,9.43459510803223,6.85696506500244,0.17470882833004,184.988159179688,4.0,0.593390583992004,217.278503417969,0.987117648124695,722.931640625,12.6220359802246,0.655104696750641,0.0,-0.76945561170578,479.776580810547,252.58967590332,-0.0531273186206818,0.344895303249359,-227.186889648438,-563.523315429688,296.680114746094,351.372161865234,0.405098021030426,860.203430175781,-38.9086532592773,17.2345962524414,-412.705444335938,0.0235327556729317,56.1432495117188,-28.4953861236572
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,45.2342758178711,0.163239359855652,29.985725402832,0.136224076151848,86.393180847168,0.0,0.146517500281334,187.874710083008,4.0,0.117836363613605,305.771820068359,0.863775908946991,547.805908203125,9.94877529144287,0.532892227172852,1.0,-0.867298364639282,337.959747314453,296.239318847656,-0.06257014721632,0.467107772827148,-41.7204246520996,-550.039794921875,482.138549804688,214.333755493164,0.760232150554657,1032.17834472656,-39.6819305419922,15.6871480941772,-348.834747314453,0.0247353687882423,55.3690795898438,-25.1662445068359
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,57.0618591308594,0.181485533714294,27.494140625,0.0834169760346413,68.5451278686523,3.24581933021545,0.155457153916359,326.640716552734,2.0,0.0880005210638046,559.006164550781,0.916583001613617,753.171630859375,18.7464714050293,0.516244351863861,0.0,-0.883489906787872,424.206665039062,397.510101318359,-0.0558328628540039,0.483755618333817,-26.6965599060059,-725.978454589844,680.29052734375,348.577728271484,0.827889323234558,1406.26904296875,-45.8787994384766,22.8137874603271,-596.548706054688,0.0277635660022497,68.6925888061523,-37.6993789672852
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,51.7786178588867,0.223851352930069,30.8233814239502,0.0521007776260376,41.4399566650391,3.20664143562317,0.121711544692516,393.624237060547,4.0,0.339256107807159,681.108337402344,0.947899222373962,753.940795898438,22.3988075256348,0.377797573804855,3.0,-0.653722643852234,300.492889404297,494.887817382812,-0.0374469198286533,0.622202455997467,194.394927978516,-519.958374023438,856.329956054688,239.006271362305,1.07662904262543,1376.28833007812,-29.7845573425293,28.1611156463623,-413.564880371094,0.0354058295488358,57.945671081543,-23.6900634765625
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,40.3858947753906,0.190614104270935,23.0501041412354,0.0941152274608612,49.6509971618652,1.23769187927246,0.118254959583282,175.817260742188,5.0,0.0,315.303955078125,0.905884802341461,477.904449462891,12.8584003448486,0.368279010057449,2.0,-0.660457491874695,194.28759765625,333.267852783203,-0.0586936846375465,0.631720960140228,138.980239868164,-348.427947998047,597.669799804688,102.497482299805,1.13290429115295,946.097778320312,-30.9641723632812,24.3735523223877,-183.815063476562,0.0462009310722351,55.3377265930176,-16.3353176116943
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,15.7451372146606,0.455862015485764,11.3928632736206,0.0514180473983288,16.3753471374512,7.46489906311035,0.215010657906532,70.0576553344727,0.0,6.09828090667725,33.2798042297363,0.94858193397522,302.099365234375,2.84092211723328,0.309274196624756,0.0,-0.146915912628174,98.4960098266602,219.978698730469,-0.039111502468586,0.690725803375244,121.482696533203,-46.7890014648438,104.49747467041,31.3684864044189,0.328118592500687,151.286483764648,-12.4560251235962,8.92040061950684,-14.9011144638062,0.0280097611248493,21.3764247894287,-3.96692895889282
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,38.1646537780762,0.293951064348221,28.1753463745117,0.0568868778645992,28.6351585388184,6.56317186355591,0.28730434179306,203.831619262695,2.0,1.35530006885529,185.434814453125,0.943113148212433,474.735046386719,6.35171508789062,0.195554628968239,0.0,-0.177904859185219,98.4363708496094,404.933807373047,-0.0210888274013996,0.804445385932922,306.497436523438,-89.5520095825195,368.386535644531,49.549934387207,0.731840193271637,457.938568115234,-10.6154870986938,12.6183776855469,-45.0778121948242,0.025067787617445,23.2338638305664,-5.34351968765259
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,9.83679294586182,0.36738058924675,3.22320699691772,0.0757184252142906,22.0140552520752,24.3019962310791,0.710292398929596,16.2471618652344,0.0,15.6364164352417,5.51541566848755,0.924281597137451,268.721710205078,2.51166152954102,0.807787954807281,0.0,-0.274219363927841,234.852874755859,55.8829116821289,-0.0901385545730591,0.192212015390396,-178.969955444336,-79.7253799438477,18.9705429077148,68.2801284790039,0.0652501136064529,98.6959228515625,-26.2065029144287,8.63898277282715,-23.1790218353271,0.0297142062336206,34.8454856872559,-7.61916828155518
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,22.3803787231445,0.294045507907867,6.27962112426758,0.0226041525602341,8.42339515686035,2.47686171531677,0.399980425834656,29.1722297668457,1.0,0.0,22.5959281921387,0.977395832538605,364.224731445312,2.10161375999451,0.789926290512085,0.0,-0.611853063106537,294.364562988281,78.283576965332,-0.0806915685534477,0.210073724389076,-216.080963134766,-228.005889892578,60.636100769043,109.694396972656,0.162716761231422,288.641998291016,-30.0695629119873,5.63967370986938,-84.9659729003906,0.0151340449228883,35.7092361450195,-11.2053661346436
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,45.9102745056152,0.149421900510788,36.2257270812988,0.12347336858511,79.9272537231445,5.62559366226196,0.230469509959221,281.515838623047,4.0,1.65253388881683,457.247314453125,0.876526653766632,567.396606445312,12.3361940383911,0.328169614076614,0.0,-0.533023953437805,212.432022094727,434.891815185547,-0.0459563620388508,0.671830356121063,222.45979309082,-345.039093017578,706.365661621094,137.512313842773,1.09120905399323,1051.40478515625,-29.748649597168,19.057222366333,-223.352035522461,0.029440013691783,48.8058700561523,-19.2570095062256
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,21.8203449249268,0.317501068115234,11.6196556091309,0.252175837755203,86.1106491088867,10.7691049575806,0.260947048664093,74.8445816040039,2.0,2.00236940383911,84.7634506225586,0.747824192047119,255.360000610352,5.446213722229,0.3581203520298,1.0,-0.405580669641495,122.287590026855,219.183059692383,-0.0732987150549889,0.641879618167877,96.8954696655273,-138.493896484375,248.230560302734,41.7576217651367,0.726945519447327,386.724456787109,-25.0293598175049,15.9492874145508,-47.2916030883789,0.0467076376080513,40.978645324707,-8.54679107666016
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,8.96679306030273,0.333333343267441,2.35320711135864,0.0725431963801384,20.6932125091553,22.7199974060059,0.712559044361115,15.3747186660767,0.0,14.745135307312,5.54093885421753,0.927456796169281,264.560455322266,2.49706029891968,0.811050951480865,0.0,-0.292296975851059,231.355255126953,53.8984069824219,-0.0974323302507401,0.188949048519135,-177.456848144531,-83.3787841796875,19.4246025085449,65.9949340820312,0.0680958852171898,102.80339050293,-27.7929286956787,8.75382328033447,-23.7841053009033,0.0306878555566072,36.5467529296875,-7.92803478240967
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,39.3591003417969,0.196721315383911,24.4208984375,0.240578100085258,123.136566162109,3.81240010261536,0.160878926515579,168.304275512695,6.0,0.485199421644211,258.753509521484,0.75942188501358,388.699584960938,10.8960409164429,0.357559025287628,2.0,-0.549716591835022,183.011627197266,328.824523925781,-0.0566502511501312,0.642440974712372,145.812896728516,-281.364837646484,505.539764404297,93.6719589233398,0.987698435783386,786.904602050781,-28.9956455230713,21.288143157959,-144.012680053711,0.041591715067625,50.2837867736816,-14.8410196304321
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,48.3576889038086,0.133343547582626,31.3023128509521,0.143232315778732,119.660293579102,2.79493999481201,0.205865442752838,303.874145507812,3.0,0.0,640.517578125,0.85676771402359,715.767761230469,11.9017086029053,0.564612865447998,0.0,-1.19011270999908,471.693420410156,363.734649658203,-0.0680299922823906,0.435387134552002,-107.958778381348,-994.253540039062,766.693908691406,394.06591796875,0.917725801467896,1760.94738769531,-56.8341636657715,14.2462396621704,-830.627319335938,0.0170526225119829,71.0804061889648,-47.4808540344238
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,27.6407585144043,0.16666667163372,9.07924175262451,0.0,0.0,8.7852897644043,0.108260042965412,25.5875282287598,0.0,0.0,25.3922176361084,1.0,374.563720703125,1.48307371139526,0.817620098590851,0.0,-0.811379194259644,306.250823974609,68.3128814697266,-0.135229870676994,0.182379886507988,-237.937942504883,-303.913208007812,67.7914505004883,114.71044921875,0.180987775325775,371.704650878906,-50.6522026062012,3.95946979522705,-113.834861755371,0.0105708846822381,54.6116714477539,-18.9724769592285
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,52.8066520690918,0.198829129338264,29.9153461456299,0.15732504427433,98.1648101806641,6.84021282196045,0.159634932875633,224.336898803711,4.0,0.808268845081329,378.296081542969,0.842674970626831,525.796997070312,10.3816165924072,0.423784792423248,1.0,-0.714622259140015,264.425537109375,359.536254882812,-0.062003917992115,0.576215207576752,95.1107406616211,-445.89697265625,606.280883789062,164.991424560547,0.971663475036621,1052.17785644531,-38.6880760192871,16.6382255554199,-278.222686767578,0.0266654565930367,55.326301574707,-24.1398811340332
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,25.7939300537109,0.193743988871574,16.1480693817139,0.391979038715363,199.217620849609,6.67078876495361,0.148540437221527,171.062149047852,5.0,0.616624355316162,302.292358398438,0.608020961284637,309.017791748047,15.7837724685669,0.337746739387512,2.0,-0.596848964691162,171.654861450195,336.580535888672,-0.0885360687971115,0.662253260612488,164.925689697266,-303.339752197266,594.7880859375,87.2410736083984,1.17030036449432,898.127868652344,-44.9971656799316,31.0560264587402,-154.168014526367,0.0611055940389633,76.0531921386719,-22.8691520690918
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,34.8314476013184,0.405153214931488,25.0085544586182,0.0700487643480301,34.544864654541,13.9959621429443,0.175294801592827,206.205261230469,1.0,0.589868009090424,152.421676635742,0.929951250553131,458.609619140625,5.80694437026978,0.152121245861053,0.0,-0.112444154918194,75.0192794799805,418.135223388672,-0.0228774100542068,0.847878754138947,343.115936279297,-55.4523429870605,309.074920654297,36.99609375,0.626730382442474,364.527252197266,-11.2820978164673,11.7751016616821,-27.3465709686279,0.0238771047443151,23.0571994781494,-5.56381702423096
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,35.522274017334,0.174198925495148,24.7177257537842,0.0523191168904305,38.4354209899902,1.38525712490082,0.117292188107967,350.112518310547,5.0,2.33862376213074,521.3544921875,0.94768089056015,696.198974609375,18.9299488067627,0.351268291473389,3.0,-0.523075520992279,258.053771972656,476.580627441406,-0.0332104787230492,0.648731708526611,218.52685546875,-384.269287109375,709.678833007812,189.575164794922,0.966029942035675,1093.94812011719,-24.3975601196289,25.7678508758545,-282.297424316406,0.0350757502019405,50.165412902832,-17.9232864379883
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,60.9950675964355,0.164063066244125,28.8009338378906,0.144961267709732,105.668449401855,2.29411387443542,0.141532972455025,267.961730957031,3.0,0.427298009395599,506.118957519531,0.85503876209259,623.274230957031,14.7998476028442,0.495703369379044,0.0,-0.936271250247955,361.33935546875,367.603332519531,-0.0621508732438087,0.504296600818634,6.26397562026978,-682.488037109375,694.319274902344,263.395660400391,0.952501893043518,1376.80737304688,-45.3044242858887,20.3031711578369,-497.494659423828,0.0278529059141874,65.6075973510742,-33.0243263244629
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,43.4944801330566,0.166205540299416,26.0255184173584,0.0330667831003666,19.8803901672363,3.3042311668396,0.231726557016373,185.924621582031,2.0,0.0,335.593139648438,0.966933190822601,581.338989257812,8.15581607818604,0.485635548830032,1.0,-0.876570105552673,291.973510742188,309.245880126953,-0.0713273137807846,0.514364421367645,17.2723693847656,-527.010925292969,558.1875,175.540130615234,0.92842561006546,1085.19848632812,-42.8833656311035,13.5654573440552,-316.849182128906,0.0225632395595312,56.4488220214844,-25.7823104858398
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,41.0995178222656,0.197826385498047,27.1864833831787,0.206069111824036,124.1708984375,1.41410160064697,0.14735908806324,250.99250793457,5.0,0.778553068637848,411.913024902344,0.793930888175964,478.398284912109,15.4664173126221,0.308731257915497,0.0,-0.506670236587524,186.031951904297,416.537231445312,-0.0544911101460457,0.691268742084503,230.505294799805,-305.303863525391,683.594543457031,112.097122192383,1.13446652889252,988.8984375,-32.8346633911133,25.6674537658691,-183.966705322266,0.0425966940820217,58.5021171569824,-19.78515625
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,17.1295509338379,0.446386635303497,6.9924488067627,0.296322911977768,94.3027038574219,22.5902633666992,0.269748449325562,61.9518356323242,1.0,5.93158388137817,50.0178680419922,0.70367705821991,223.940322875977,6.02445650100708,0.388302892446518,2.0,-0.313502937555313,123.574684143066,194.668334960938,-0.083755686879158,0.61169707775116,71.0936431884766,-99.7701263427734,157.168792724609,39.3267822265625,0.493864059448242,256.938903808594,-26.6546630859375,18.9303646087646,-31.7511463165283,0.059483990073204,45.5850257873535,-8.4826602935791
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,34.6139297485352,0.22805443406105,19.44407081604,0.179052472114563,81.4758377075195,0.428652256727219,0.200327754020691,109.546028137207,4.0,0.674104034900665,151.250732421875,0.820947527885437,373.563049316406,6.09044218063354,0.470946490764618,0.0,-0.65023809671402,214.298980712891,240.73991394043,-0.06645717471838,0.529053509235382,26.4409446716309,-295.883636474609,332.390777587891,97.5143661499023,0.730466723442078,628.2744140625,-30.2405986785889,13.3844432830811,-134.638565063477,0.0294138453900814,43.6250419616699,-13.760648727417
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,42.0502738952637,0.209937706589699,28.0657253265381,0.147534653544426,94.9380264282227,2.21813011169434,0.198774933815002,305.863220214844,6.0,0.150028884410858,545.921142578125,0.852465331554413,548.558410644531,14.8336315155029,0.261356443166733,0.0,-0.466483056545258,168.181945800781,475.314514160156,-0.0474633723497391,0.73864358663559,307.132598876953,-300.180206298828,848.367004394531,108.224479675293,1.31837093830109,1148.54724121094,-30.5425128936768,23.0516128540039,-193.164901733398,0.0358224399387836,53.5941276550293,-19.6539993286133
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,43.0394821166992,0.233754083514214,20.7445182800293,0.134670317173004,95.5557327270508,12.1091756820679,0.142971158027649,245.565856933594,2.0,0.113861337304115,376.396575927734,0.865329682826996,613.997253417969,13.5783319473267,0.512248814105988,2.0,-0.785160839557648,363.467681884766,346.085296630859,-0.0670951455831528,0.487751185894012,-17.3823661804199,-557.113220214844,530.470031738281,257.899566650391,0.747611522674561,1087.58325195312,-47.6075592041016,19.1364593505859,-395.301330566406,0.0269697401672602,66.7440185546875,-33.780086517334
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,21.5499305725098,0.555112063884735,10.9320697784424,0.173997208476067,56.3760185241699,19.1130332946777,0.335458278656006,75.1462249755859,0.0,7.36165571212769,48.7864227294922,0.826002776622772,267.629302978516,4.26347732543945,0.284181535243988,1.0,-0.184496283531189,92.0763244628906,231.929000854492,-0.0453966297209263,0.715818464756012,139.852661132812,-59.7777786254883,150.572906494141,29.8332195281982,0.46472355723381,210.350677490234,-14.7087497711182,13.1586637496948,-19.3683185577393,0.0406124927103519,27.8674144744873,-4.76571321487427
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,33.5147247314453,0.269789904356003,12.0252771377563,0.154851689934731,72.5707931518555,5.13309574127197,0.110724419355392,137.661483764648,3.0,3.31410717964172,154.292190551758,0.845148324966431,396.076263427734,11.2309885025024,0.37321200966835,2.0,-0.41829925775528,174.904708862305,293.742340087891,-0.0536717213690281,0.626788020133972,118.837646484375,-196.034713745117,329.228973388672,81.9685745239258,0.702509462833405,525.263671875,-25.1530933380127,23.9647045135498,-91.8710861206055,0.0511359348893166,49.1177978515625,-11.7879228591919
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,30.0287227630615,0.256584703922272,17.50927734375,0.138842850923538,62.5709953308105,3.93129563331604,0.264469027519226,121.21605682373,2.0,0.748547494411469,138.499923706055,0.861157119274139,388.089538574219,7.24314403533936,0.403155654668808,1.0,-0.460640519857407,181.686340332031,268.974182128906,-0.0569503642618656,0.596844375133514,87.2878494262695,-207.592498779297,307.326507568359,81.8788681030273,0.681946754455566,514.919006347656,-25.6652812957764,16.0722827911377,-93.5537490844727,0.0356638357043266,41.7375640869141,-11.5663299560547
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,26.6231021881104,0.273766398429871,22.0108985900879,0.172065168619156,74.5704803466797,2.47150826454163,0.204412758350372,153.923904418945,4.0,1.87712359428406,196.255874633789,0.827934861183167,358.814605712891,6.72135543823242,0.180482730269432,0.0,-0.230118870735168,78.2185211181641,355.166564941406,-0.0446017757058144,0.819517254829407,276.948059082031,-99.730094909668,452.844085693359,33.8987426757812,1.04489994049072,552.574157714844,-19.3297443389893,15.5089673995972,-43.2215347290039,0.035785648971796,34.8387107849121,-8.37722301483154
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,59.2550659179688,0.160559579730034,27.0609321594238,0.129752099514008,116.78978729248,1.8061591386795,0.138510793447495,333.176452636719,3.0,0.0261358674615622,643.026184082031,0.870247900485992,783.309631347656,21.3502998352051,0.588761925697327,0.0,-1.13630294799805,529.944274902344,370.155151367188,-0.062544085085392,0.411238044500351,-159.789154052734,-1022.78558349609,714.394592285156,477.002563476562,0.793684065341949,1737.18017578125,-56.2958946228027,23.719934463501,-920.608764648438,0.0263525694608688,80.0158309936523,-50.6719017028809
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,46.3934478759766,0.206901207566261,28.3665542602539,0.0726035013794899,48.9329986572266,1.79715502262115,0.112210899591446,266.904113769531,4.0,1.69047009944916,500.303192138672,0.927396476268768,625.042724609375,14.5370645523071,0.412420362234116,3.0,-0.773068785667419,277.961334228516,396.014404296875,-0.0394958071410656,0.587579607963562,118.053092956543,-521.029602050781,742.316345214844,187.33918762207,1.10139918327332,1263.34594726562,-26.6192150115967,21.5691223144531,-351.161315917969,0.0320028178393841,48.1883354187012,-17.9407043457031
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,22.1719303131104,0.326332598924637,16.448070526123,0.225283563137054,88.677131652832,11.9515466690063,0.305621832609177,96.6855926513672,2.0,2.65274477005005,96.02978515625,0.774716436862946,304.947387695312,6.27120351791382,0.375981479883194,1.0,-0.373431235551834,147.995513916016,245.628982543945,-0.0601407885551453,0.624018549919128,97.6334686279297,-146.99169921875,243.962921142578,58.2546653747559,0.619785904884338,390.954620361328,-23.6728897094727,15.9319438934326,-57.8595314025879,0.0404749810695648,39.6048316955566,-9.31822967529297
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,13.5735864639282,0.25,3.86641407012939,0.0,0.0,13.8313856124878,0.354643374681473,10.6695623397827,0.0,0.0,6.02146291732788,1.0,272.488403320312,0.875259459018707,0.85630202293396,0.0,-0.483261704444885,233.332366943359,39.1560249328613,-0.120815426111221,0.143697962164879,-194.176345825195,-131.683212280273,22.0980529785156,63.5803642272949,0.0810972228646278,153.781265258789,-32.9208030700684,3.21209812164307,-35.8821449279785,0.0117880180478096,36.1329002380371,-8.97053623199463
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,24.0886878967285,0.624312400817871,20.131311416626,0.0,0.0,0.0,0.0744587928056717,107.086250305176,0.0,1.05254864692688,59.6907997131348,1.0,349.055541992188,3.68477416038513,0.121089570224285,0.0,-0.0674963742494583,42.2669868469238,306.78857421875,-0.00439725071191788,0.878910422325134,264.521575927734,-23.5599842071533,171.006591796875,14.7535266876221,0.489912241697311,194.56657409668,-1.53488481044769,10.5564117431641,-8.2237434387207,0.0302427839487791,12.0912961959839,-0.535760045051575
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,48.9844818115234,0.136571735143661,32.3935203552246,0.297718703746796,210.456420898438,2.20918369293213,0.187957257032394,272.364044189453,4.0,5.51496505737305,628.708068847656,0.702281296253204,496.440460205078,25.151050567627,0.454948365688324,0.0,-1.0501743555069,321.601593017578,385.295288085938,-0.0871603563427925,0.545051634311676,63.6937141418457,-742.364929199219,889.391540527344,227.339157104492,1.25816309452057,1631.75646972656,-61.6133842468262,35.579517364502,-524.775451660156,0.0503319762647152,97.1929016113281,-43.5543098449707
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,34.0022735595703,0.234623789787292,22.977725982666,0.112721316516399,50.2163963317871,2.14908504486084,0.149167090654373,166.957153320312,4.0,5.70879507064819,210.433609008789,0.88727867603302,395.275146484375,9.6209774017334,0.158748045563698,3.0,-0.200086817145348,70.7209167480469,374.770629882812,-0.0342537388205528,0.841251969337463,304.049713134766,-89.1369857788086,472.362731933594,31.5055694580078,1.06031811237335,561.499755859375,-15.2597503662109,21.5963172912598,-39.709774017334,0.0484775044023991,36.8560676574707,-6.7980899810791
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,42.071102142334,0.18721716105938,27.094898223877,0.122276090085506,69.965690612793,1.02369260787964,0.144377589225769,242.182388305664,6.0,1.00798666477203,419.976837158203,0.877723932266235,502.228668212891,16.0430889129639,0.260300368070602,2.0,-0.451395839452744,148.942413330078,423.251953125,-0.03741804510355,0.739699602127075,274.309539794922,-258.286163330078,733.975830078125,85.224006652832,1.28273856639862,992.261962890625,-21.4103946685791,28.0378303527832,-147.789886474609,0.0490005351603031,49.4482269287109,-12.2509069442749
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,147.243896484375,,101.242111206055,,,,,,15.0,,,,,,,3.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,12.3071718215942,0.476484477519989,5.21282815933228,0.0,0.0,36.1017227172852,0.231378927826881,72.5339279174805,0.0,11.6038112640381,25.7116680145264,1.0,378.625305175781,4.19467163085938,0.49403327703476,0.0,-0.175123825669289,187.053497314453,191.571792602539,-0.0680654942989349,0.50596672296524,4.51829767227173,-66.3063125610352,67.9079513549805,70.8231887817383,0.179353967308998,134.214263916016,-25.7713184356689,11.0786876678467,-25.1052474975586,0.0292602945119143,36.8500061035156,-9.7576732635498
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,14.5200004577637,,0.0,,,,,,0.0,,,,,,,0.0,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,65.7446517944336,0.0881693810224533,33.4753456115723,0.0655342862010002,60.6140213012695,0.682959079742432,0.163326501846313,433.477447509766,4.0,2.70688199996948,1105.79968261719,0.934465706348419,864.306701660156,35.0085372924805,0.493292331695557,1.0,-1.25838720798492,456.256286621094,468.664428710938,-0.0619680769741535,0.506707668304443,12.408145904541,-1163.90844726562,1195.5615234375,422.000885009766,1.29260981082916,2359.46997070312,-57.315559387207,37.8503112792969,-1076.52294921875,0.0409227646887302,95.1658706665039,-53.0123481750488
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,22.9055519104004,0.227560520172119,22.6784496307373,0.149710029363632,66.2688827514648,3.13664197921753,0.363705605268478,102.943717956543,4.0,0.320574879646301,129.594512939453,0.85029000043869,376.37939453125,8.15983009338379,0.474609404802322,0.0,-0.597479701042175,210.085037231445,232.563232421875,-0.0723671689629555,0.525390565395355,22.4781932830811,-264.473358154297,292.770874023438,92.993782043457,0.661407470703125,557.244201660156,-32.033203125,18.4341163635254,-117.06867980957,0.0416450649499893,50.4673194885254,-14.1794424057007
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,20.6723785400391,0.166287913918495,7.04762077331543,0.0,0.0,7.39241361618042,0.171776577830315,73.7759704589844,0.0,1.1560583114624,56.2179222106934,1.0,470.911987304688,5.08446311950684,0.667313277721405,0.0,-0.50849848985672,314.245849609375,156.666152954102,-0.0754006505012512,0.332686692476273,-157.579681396484,-239.458038330078,119.380958557129,147.982131958008,0.253510117530823,358.838989257812,-35.5070724487305,10.7970561981201,-112.763656616211,0.0229279696941376,46.304126739502,-16.7207050323486
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,21.5499305725098,0.553626418113708,10.9320697784424,0.157179027795792,54.0341567993164,14.899486541748,0.335092812776566,88.3553314208984,0.0,9.08826351165771,57.4311103820801,0.842821002006531,289.740447998047,5.28194570541382,0.252372652292252,1.0,-0.164042636752129,86.7593078613281,257.015289306641,-0.0364189594984055,0.747627317905426,170.255981445312,-56.3936920166016,167.060363769531,29.825647354126,0.485958963632584,223.454040527344,-12.5199127197266,15.3645610809326,-19.38671875,0.0446937046945095,27.8844738006592,-4.30402803421021
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,39.1591377258301,0.17981643974781,25.7048625946045,0.100171774625778,57.2686653137207,0.768145203590393,0.287738502025604,150.579483032227,4.0,2.51503014564514,239.882583618164,0.899828195571899,514.435913085938,10.7646579742432,0.539295554161072,0.0,-0.859131753444672,308.317749023438,263.386871337891,-0.0780456811189651,0.460704475641251,-44.9308776855469,-491.169555664062,419.591857910156,176.266662597656,0.733931243419647,910.761413574219,-44.6190757751465,18.8290557861328,-280.803894042969,0.0329349376261234,63.4481315612793,-25.5089302062988
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,7.45358610153198,0.5,3.0264139175415,0.0,0.0,40.5810012817383,0.500762104988098,45.5895919799805,0.0,26.362642288208,13.5788745880127,1.0,324.193969726562,4.66622352600098,0.566233694553375,0.0,-0.168652877211571,183.569549560547,140.624435424805,-0.0843264386057854,0.433766335248947,-42.9451141357422,-54.6762466430664,41.8850288391113,59.5121383666992,0.129197433590889,96.561279296875,-27.3381233215332,14.3933076858521,-17.7257099151611,0.0443972088396549,41.7314300537109,-8.86285495758057
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,28.3567237854004,0.259276390075684,16.0432777404785,0.0978112444281578,43.6207275390625,7.06638956069946,0.276717275381088,114.606712341309,3.0,1.75788176059723,115.357276916504,0.902188777923584,402.347686767578,6.52407693862915,0.423762083053589,1.0,-0.426537334918976,188.984512329102,256.983917236328,-0.0467348694801331,0.576237916946411,67.9994049072266,-190.222183227539,258.666931152344,84.2811279296875,0.58001172542572,448.889099121094,-20.8422756195068,14.6290111541748,-84.8330841064453,0.0328027941286564,35.4712867736816,-9.294997215271
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,58.516960144043,0.238029047846794,41.9590377807617,0.0780138447880745,50.4299087524414,2.14887881278992,0.180373340845108,362.148864746094,3.0,0.640992283821106,575.076782226562,0.921986162662506,595.992614746094,12.5882043838501,0.13332924246788,0.0,-0.21172109246254,86.1870269775391,560.235534667969,-0.023955937474966,0.866670787334442,474.048492431641,-136.861282348633,889.6298828125,55.7132339477539,1.37623584270477,1026.4912109375,-15.4856576919556,19.4736480712891,-88.4702224731445,0.0301252603530884,34.9593048095703,-10.0102777481079
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,55.6629981994629,0.198898956179619,37.8150024414062,0.103327699005604,67.950569152832,4.37292957305908,0.0994701981544495,327.748962402344,2.0,0.0375384427607059,490.948394775391,0.896672308444977,589.671447753906,9.85578060150146,0.242140710353851,0.0,-0.362712353467941,159.237075805664,498.384979248047,-0.0431370697915554,0.757859289646149,339.147888183594,-238.527648925781,746.550964355469,104.717811584473,1.13522803783417,985.07861328125,-28.3678894042969,14.9869976043701,-156.861038208008,0.0227896831929684,43.3548851013184,-18.6553497314453
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,23.7659645080566,0.159170120954514,9.23403453826904,0.0,0.0,7.23917579650879,0.168065756559372,40.8068237304688,0.0,0.475689738988876,32.4856643676758,1.0,393.378631591797,2.03876161575317,0.736299335956573,0.0,-0.586156249046326,289.644409179688,103.734214782715,-0.0859759747982025,0.263700664043427,-185.910202026367,-230.581344604492,82.581169128418,113.939926147461,0.209927946329117,313.162506103516,-33.8211097717285,5.18269538879395,-90.7057723999023,0.0131748272106051,39.0038070678711,-13.3045024871826
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,19.7967224121094,0.467983245849609,13.3452768325806,0.28332045674324,95.8530197143555,16.6595401763916,0.294441163539886,87.0495452880859,2.0,10.6823720932007,64.7789993286133,0.716679573059082,242.467132568359,5.65778827667236,0.239479795098305,1.0,-0.178211852908134,81.0208435058594,257.29931640625,-0.0577768720686436,0.760520219802856,176.278472900391,-60.2926635742188,191.47248840332,27.4109840393066,0.565950572490692,251.765151977539,-19.5470809936523,16.7231769561768,-20.3982238769531,0.0494300350546837,36.2702598571777,-6.61317157745361
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,66.7185134887695,0.124129474163055,45.4814872741699,0.173721343278885,143.580596923828,0.0,0.0743748992681503,553.307434082031,7.0,3.34659123420715,1411.03100585938,0.826278686523438,682.9189453125,37.395565032959,0.190006911754608,7.0,-0.484550923109055,157.040618896484,669.458923339844,-0.0489593110978603,0.809993088245392,512.418273925781,-400.481109619141,1707.23754882812,129.794006347656,2.06562423706055,2107.71850585938,-40.4648475646973,45.245719909668,-330.997436523438,0.0547437928617001,85.710563659668,-33.4441757202148
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,47.9651374816895,0.105015479028225,26.3548622131348,0.437661498785019,364.7822265625,1.77050709724426,0.160280674695969,280.894226074219,5.0,0.0252030566334724,920.638671875,0.562338471412659,468.698028564453,43.9945373535156,0.595654904842377,2.0,-1.95227551460266,496.466613769531,337.013671875,-0.10771132260561,0.404345095157623,-159.452926635742,-1627.18310546875,1104.57165527344,413.795104980469,1.32525229454041,2731.75463867188,-89.775260925293,52.7841377258301,-1356.22497558594,0.0633297935128212,142.55940246582,-74.8259048461914
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,42.2583427429199,0.124273128807545,22.5016555786133,0.22484265267849,163.873901367188,2.29857158660889,0.187083646655083,158.096969604492,5.0,6.51894950866699,398.455505371094,0.775157332420349,564.964233398438,26.4327259063721,0.702380478382111,2.0,-1.7702260017395,511.921691894531,216.916442871094,-0.123513005673885,0.297619491815567,-295.005249023438,-1290.20825195312,546.699584960938,373.108032226562,0.750097393989563,1836.90783691406,-90.0209884643555,36.2669372558594,-940.352966308594,0.0497599318623543,126.287925720215,-65.610725402832
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,48.7018585205078,0.198552131652832,28.8141403198242,0.11642824858427,67.8981552124023,1.96212518215179,0.209912270307541,213.658248901367,4.0,0.712957441806793,366.587341308594,0.883571743965149,515.27783203125,8.70902919769287,0.371767461299896,1.0,-0.637865602970123,216.805847167969,366.3701171875,-0.0547937676310539,0.628232538700104,149.564270019531,-371.987884521484,628.605041503906,126.435958862305,1.07789945602417,1000.59289550781,-31.9544086456299,14.9337930679321,-216.93440246582,0.0256076958030462,46.8882026672363,-18.6350421905518
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,32.4683074951172,0.253031075000763,18.4716911315918,0.0708639994263649,29.746955871582,3.4280948638916,0.108870349824429,121.323059082031,3.0,0.332364052534103,144.430252075195,0.929135978221893,390.0283203125,7.44626092910767,0.311491012573242,3.0,-0.370817601680756,130.756225585938,289.019073486328,-0.0423478037118912,0.688508987426758,158.262832641602,-155.660064697266,344.065643310547,54.8882331848145,0.819642424583435,499.725708007812,-17.7765617370605,17.7386837005615,-65.3422470092773,0.0422575697302818,35.5152473449707,-7.46216154098511
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,20.6927585601807,0.112718388438225,12.3072423934937,0.0,0.0,0.63740748167038,0.106836728751659,79.7474899291992,3.0,2.44490933418274,81.8244094848633,1.0,444.906372070312,6.6008768081665,0.597116231918335,0.0,-0.612667262554169,265.660797119141,179.245559692383,-0.0676553100347519,0.402883797883987,-86.4152297973633,-272.579559326172,183.913772583008,118.194175720215,0.413376361131668,456.493347167969,-30.1002769470215,14.8365535736084,-121.272384643555,0.0333475880324841,44.9368286132812,-13.3918046951294
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,40.1206893920898,0.15619558095932,26.1133117675781,0.241677284240723,143.207778930664,1.59248173236847,0.146454155445099,234.194869995117,6.0,2.72201943397522,470.938873291016,0.758322715759277,449.350128173828,15.8739576339722,0.333015412092209,0.0,-0.669655561447144,197.330917358398,395.226989746094,-0.0592999383807182,0.666984558105469,197.896072387695,-396.809692382812,794.755859375,116.929992675781,1.34122908115387,1191.56555175781,-35.1386451721191,26.7888736724854,-235.132720947266,0.0452088713645935,61.9275207519531,-20.8216819763184
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,38.7706871032715,0.260456949472427,23.1293125152588,0.0444417148828506,24.4186668395996,4.52468633651733,0.254628509283066,185.901000976562,2.0,0.856826364994049,190.870361328125,0.955558300018311,525.035095214844,7.79379987716675,0.384228736162186,0.0,-0.394499629735947,211.115921020508,338.337860107422,-0.0378933064639568,0.615771293640137,127.22191619873,-216.759307861328,347.382019042969,115.998443603516,0.632231593132019,564.141357421875,-20.8206195831299,14.1846332550049,-119.099220275879,0.0258158799260855,35.0052528381348,-11.4399681091309
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,30.4855155944824,0.274749398231506,16.7744846343994,0.128176912665367,64.5099868774414,7.12034130096436,0.239617377519608,156.805358886719,3.0,0.859063327312469,185.716598510742,0.871823072433472,438.778686523438,9.7889461517334,0.380948781967163,1.0,-0.451186865568161,191.727203369141,311.561462402344,-0.0481572560966015,0.619051218032837,119.834251403809,-227.077239990234,369.006134033203,96.4941329956055,0.733189821243286,596.083374023438,-24.2370014190674,19.4499626159668,-114.285400390625,0.0386457405984402,43.6869659423828,-12.1982088088989
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,26.2359294891357,0.23528091609478,23.884069442749,0.428494364023209,156.719192504883,9.09932422637939,0.185918897390366,71.7796249389648,4.0,0.0373812131583691,68.0829238891602,0.571505606174469,209.024688720703,2.56803274154663,0.463404446840286,0.0,-0.439538776874542,169.487350463867,196.256530761719,-0.0965991839766502,0.536595523357391,26.7691917419434,-160.75862121582,186.149185180664,61.9889602661133,0.508960485458374,346.907806396484,-35.3305587768555,7.02139616012573,-58.7964820861816,0.0191975776106119,42.3519554138184,-12.9219360351562
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,42.5415153503418,0.124809250235558,27.7584838867188,0.214390233159065,143.87532043457,4.75937604904175,0.145843312144279,205.311401367188,7.0,0.353166311979294,426.8095703125,0.785609781742096,527.215515136719,17.1433849334717,0.544120073318481,2.0,-1.13113868236542,365.153991699219,305.936828613281,-0.0905376151204109,0.455879926681519,-59.2171478271484,-759.096740722656,635.993774414062,245.051483154297,0.947701513767242,1395.09057617188,-60.7589645385742,25.5455532073975,-509.422882080078,0.0380657166242599,86.3045196533203,-40.7747840881348
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,33.5635528564453,0.216799408197403,22.3204498291016,0.0849813148379326,39.2436714172363,3.17971348762512,0.208002269268036,107.983421325684,3.0,0.183335930109024,155.143981933594,0.915018677711487,422.548095703125,5.97882032394409,0.493633806705475,0.0,-0.709222912788391,227.956039428711,233.835739135742,-0.0678005963563919,0.506366193294525,5.87971162796021,-327.513305664062,335.960906982422,105.268218994141,0.727515995502472,663.474243164062,-31.3097591400146,12.9470052719116,-151.242950439453,0.0280364565551281,44.256763458252,-14.458589553833
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,19.8279304504395,0.373046219348907,11.7720699310303,0.0,0.0,26.8394298553467,0.107733801007271,61.7365188598633,0.0,2.25221109390259,28.7023506164551,1.0,331.203704833984,2.35901165008545,0.437203049659729,0.0,-0.203263074159622,144.803268432617,186.400451660156,-0.0754476115107536,0.562796950340271,41.5971755981445,-67.3214874267578,86.6607131958008,47.9593811035156,0.261653810739517,153.982208251953,-24.9885292053223,7.12253999710083,-22.2971267700195,0.0215050131082535,32.1110687255859,-8.27629375457764
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,54.6950302124023,0.161645844578743,31.6229686737061,0.0327754095196724,22.3737277984619,1.07721662521362,0.174224615097046,288.765411376953,1.0,0.0328747741878033,481.938415527344,0.967224597930908,660.263916015625,10.183274269104,0.38032391667366,0.0,-0.634746074676514,259.623413085938,423.014221191406,-0.0429791249334812,0.619676113128662,163.39079284668,-433.301544189453,705.994506835938,177.228698730469,1.03421568870544,1139.29602050781,-29.3391666412354,14.9175405502319,-295.787933349609,0.021852795034647,44.256706237793,-20.028018951416
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,43.7766532897949,0.296367108821869,35.4093475341797,0.0231291819363832,13.0283651351929,2.05940842628479,0.202039510011673,244.913269042969,2.0,0.0890401378273964,265.768310546875,0.976870834827423,550.258483886719,6.99255561828613,0.228114157915115,0.0,-0.247538730502129,128.493713378906,434.793151855469,-0.0209374092519283,0.771885812282562,306.299438476562,-139.435317993164,471.817016601562,72.3788146972656,0.837614119052887,611.252319335938,-11.7937669754028,12.4138450622559,-78.5420761108398,0.0220382288098335,24.207612991333,-6.64327430725098
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,3.89558601379395,1.0,3.14441394805908,0.375553011894226,109.358840942383,109.358840942383,0.347584366798401,52.9493827819824,1.0,27.6555805206299,16.2301063537598,0.624446988105774,181.835311889648,5.44619846343994,0.375553011894226,0.0,-0.115114949643612,109.358840942383,181.835311889648,-0.115114949643612,0.624446988105774,72.4764785766602,-33.5208015441895,55.7363739013672,31.8446559906006,0.191406220197678,89.2571716308594,-33.5208015441895,18.7029800415039,-9.76106071472168,0.0642285570502281,52.2237815856934,-9.76106071472168
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,43.8631019592285,0.132010400295258,28.9768981933594,0.224263548851013,123.398216247559,1.84215795993805,0.115948215126991,161.676605224609,8.0,0.0437569804489613,398.352081298828,0.775736451148987,426.839294433594,14.8362884521484,0.465993195772171,2.0,-1.1481522321701,256.406921386719,293.83056640625,-0.0692941546440125,0.534006834030151,37.423641204834,-631.756408691406,723.9638671875,141.084716796875,1.3157297372818,1355.72021484375,-38.1282424926758,26.9634246826172,-347.616088867188,0.0490032471716404,65.091667175293,-20.9795894622803
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,29.5943088531494,0.217999920248985,22.6656913757324,0.188244700431824,106.330184936523,7.31969165802002,0.204176470637321,231.168060302734,4.0,1.72726905345917,343.697174072266,0.811755299568176,458.520660400391,11.7585163116455,0.27546352148056,1.0,-0.409554988145828,155.595794677734,409.255035400391,-0.0515058003365993,0.72453647851944,253.659255981445,-231.337478637695,608.474243164062,87.8884124755859,1.07722997665405,839.811706542969,-29.0930938720703,20.8170299530029,-130.671173095703,0.0368540287017822,49.9101219177246,-16.4332580566406
\ No newline at end of file
+SMILES,WPSA-3,RHSA,apol,FPSA-1,FNSA-1,PPSA-1,FNSA-2,PNSA-1,FPSA-2,DPSA-1,FNSA-3,FPSA-3,PNSA-3,PPSA-3,DPSA-3,RNCG,WNSA-3,bpol,RPSA,RNCS,RPCG,THSA,RPCS
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,14.5065231323242,0.928961157798767,45.0606880187988,0.58215457201004,0.417845398187637,358.907104492188,-0.676209092140198,257.608001708984,0.942114531993866,101.299102783203,-0.0600036755204201,0.0381659343838692,-36.9931716918945,23.5298748016357,60.5230484008789,0.226395592093468,-22.806848526001,23.5173110961914,0.0710388123989105,0.580274045467377,0.0881587639451027,572.718566894531,1.93660056591034
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,8.7464075088501,0.972738683223724,37.989444732666,0.797110259532928,0.202889755368233,437.477905273438,-0.172009631991386,111.351951599121,0.675788879394531,326.125946044922,-0.0109682083129883,0.0290371682494879,-6.01968050003052,15.9364652633667,21.9561462402344,0.360040009021759,-3.30378031730652,28.0105533599854,0.0272613354027271,3.04336333274841,0.0509170144796371,533.868041992188,1.07006919384003
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,14.107518196106,0.902155756950378,42.3431358337402,0.335999578237534,0.664000391960144,210.898849487305,-0.89362221956253,416.777069091797,0.452193558216095,-205.878219604492,-0.076435424387455,0.0358079709112644,-47.9766731262207,22.4758014678955,70.4524765014648,0.277961194515228,-30.1138019561768,11.9388628005981,0.0978442281484604,4.4883828163147,0.225426197052002,566.261413574219,5.13268947601318
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,26.6685638427734,0.762387931346893,61.9814453125,0.654844284057617,0.345155745744705,486.244659423828,-1.11386811733246,256.290130615234,2.11327838897705,229.954513549805,-0.0646936595439911,0.0483688786625862,-48.0372924804688,35.9155731201172,83.952865600586,0.116360925137997,-35.669361114502,37.3585548400879,0.237612038850784,1.14658415317535,0.0887908041477203,566.099609375,0.463530272245407
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.6415228843689,0.85596251487732,37.9251365661621,0.383172810077667,0.616827189922333,196.746826171875,-0.883908689022064,316.720794677734,0.549083709716797,-119.973968505859,-0.09075578302145,0.0213978551328182,-46.600154876709,10.9871053695679,57.5872611999512,0.194431900978088,-23.9276695251465,17.6948623657227,0.144037470221519,4.73984336853027,0.188113421201706,439.509033203125,0.0
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,8.76184272766113,0.914983987808228,29.3351020812988,0.668451726436615,0.331548303365707,332.772430419922,-0.469114631414413,165.053253173828,0.94580626487732,167.719161987305,-0.0443661920726299,0.0353541895747185,-22.0866298675537,17.6002235412598,39.6868515014648,0.185512274503708,-10.9952917098999,20.344898223877,0.0850159898400307,2.42045783996582,0.123441681265831,455.502532958984,0.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,6.62465476989746,0.675238251686096,24.8467578887939,0.374077945947647,0.625922083854675,149.165405273438,-0.78631317615509,249.589477539062,0.469934552907944,-100.424072265625,-0.112725138664246,0.0416630655527115,-44.9496994018555,16.6133499145508,61.5630493164062,0.265203535556793,-17.9239120483398,10.2732419967651,0.324761748313904,4.56938123703003,0.227248057723045,269.254547119141,3.16596364974976
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,12.121374130249,0.785367071628571,45.9476890563965,0.525487720966339,0.474512249231339,338.137756347656,-0.936263144016266,305.336364746094,1.03684318065643,32.8014106750488,-0.085065484046936,0.0292745139449835,-54.7374382019043,18.8373928070068,73.5748291015625,0.150472268462181,-35.2221221923828,29.7903118133545,0.214632958173752,2.7982873916626,0.210989639163017,505.363372802734,0.0
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,8.5062026977539,0.960725367069244,47.0775146484375,0.418533146381378,0.581466853618622,287.714080810547,-1.05486118793488,399.720306396484,0.759276986122131,-112.006225585938,-0.0729851350188255,0.018000029027462,-50.172492980957,12.3738384246826,62.546329498291,0.146884515881538,-34.4902992248535,22.8424835205078,0.0392746552824974,0.0,0.229747280478477,660.435668945312,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,5.88520002365112,0.958189606666565,26.4035167694092,0.709701955318451,0.290298014879227,294.879211425781,-0.212931871414185,120.618026733398,0.520562171936035,174.261184692383,-0.0266735479235649,0.0340898372232914,-11.0827856063843,14.164234161377,25.2470207214355,0.475335121154785,-4.60486698150635,15.0344839096069,0.041810404509306,8.25757312774658,0.102505601942539,398.125122070312,0.635061621665955
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,16.6514263153076,0.940452218055725,70.7861328125,0.830562829971313,0.169437170028687,635.356750488281,-0.351311028003693,129.61457824707,1.72208893299103,505.742156982422,-0.0213876739144325,0.0284551680088043,-16.3609561920166,21.7673873901367,38.128345489502,0.150228843092918,-12.5156621932983,47.289867401123,0.0595477633178234,0.744432389736176,0.141805157065392,719.419006347656,0.401362270116806
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,11.815055847168,0.91657429933548,46.3048934936523,0.467779815196991,0.532220184803009,332.071746826172,-1.02015960216522,377.817230224609,0.896640360355377,-45.7454986572266,-0.0750543028116226,0.023445250466466,-53.2802238464355,16.6435260772705,69.9237518310547,0.190919011831284,-37.8230438232422,26.2731056213379,0.0834257155656815,0.0326229408383369,0.211624026298523,650.666015625,0.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,4.39417028427124,0.638583838939667,13.664379119873,0.266744375228882,0.733255624771118,79.8240432739258,-0.776617050170898,219.428909301758,0.282518416643143,-139.604873657227,-0.12243214994669,0.0490681864321232,-36.63818359375,14.6837997436523,51.3219833374023,0.342811048030853,-10.9640846252441,4.53962087631226,0.361416131258011,9.80192089080811,0.298995167016983,191.098114013672,0.0
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,23.6800060272217,0.855542004108429,52.565860748291,0.640064537525177,0.359935462474823,464.782073974609,-1.02574896812439,261.36669921875,1.82406461238861,203.415390014648,-0.0688554495573044,0.0449087135493755,-49.9992980957031,32.6104049682617,82.6097030639648,0.123650789260864,-36.3069305419922,37.2121391296387,0.144457966089249,2.6974184513092,0.101201929152012,621.250793457031,0.264522135257721
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,18.7670707702637,0.861242711544037,52.7684478759766,0.70459109544754,0.29540890455246,486.730895996094,-0.475830107927322,204.068206787109,1.13492059707642,282.662689208984,-0.0399688296020031,0.0393271893262863,-27.6104316711426,27.1671886444092,54.7776222229004,0.186584338545799,-19.073263168335,31.4915542602539,0.138757273554802,0.824304401874542,0.10095376521349,594.945739746094,1.76522195339203
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,13.3442449569702,0.963181734085083,38.5751037597656,0.670220732688904,0.329779267311096,449.250823974609,-0.441435813903809,221.051956176758,0.897143840789795,228.198852539062,-0.0331664048135281,0.0296996962279081,-22.2315330505371,19.907787322998,42.1393203735352,0.230430543422699,-14.9018583297729,28.6488971710205,0.0368182919919491,1.18123209476471,0.22258223593235,645.623352050781,0.637607395648956
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,33.0831451416016,0.809271216392517,46.938102722168,0.574549198150635,0.425450772047043,533.891784667969,-0.94677072763443,395.344177246094,1.27856469154358,138.547637939453,-0.0632960349321365,0.0383137576282024,-58.816951751709,35.6025238037109,94.4194717407227,0.139476701617241,-54.6548309326172,27.0198974609375,0.190728768706322,0.40118595957756,0.194359228014946,752.003967285156,0.0
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,7.51150608062744,0.618110954761505,38.0381011962891,0.590564787387848,0.409435212612152,272.431884765625,-0.628239452838898,188.875457763672,0.906165659427643,83.5564193725586,-0.0872739851474762,0.035297691822052,-40.2601280212402,16.2830848693848,56.543212890625,0.215743079781532,-18.5722923278809,20.4038982391357,0.381889015436172,4.74325942993164,0.176460385322571,285.139129638672,0.532746315002441
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,9.4706745147705,0.717889368534088,38.5878944396973,0.634316146373749,0.365683823823929,316.482604980469,-0.668913424015045,182.452499389648,1.16029906272888,134.03010559082,-0.0744357258081436,0.0380445793271065,-37.1385955810547,18.9817771911621,56.1203727722168,0.179108411073685,-18.529748916626,21.6141052246094,0.282110631465912,5.15691328048706,0.160100445151329,358.180206298828,0.996918737888336
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,5.09705400466919,0.994624495506287,28.0411376953125,0.596692204475403,0.403307795524597,215.773452758789,-0.350944668054581,145.842544555664,0.519221186637878,69.9309005737305,-0.0387853011488914,0.0389783978462219,-14.0253849029541,14.0952119827271,28.1205978393555,0.236001685261726,-5.0718035697937,14.7588634490967,0.00537548260763288,0.458754330873489,0.192812129855156,359.672149658203,1.34613728523254
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,14.2235507965088,,,,,,,,,,,,,,,19.9224491119385,,,,,
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,17.1095123291016,0.870189785957336,44.261100769043,0.530458867549896,0.469541132450104,355.242126464844,-0.75642329454422,314.446228027344,0.854560792446136,40.7959022521973,-0.0574175044894218,0.0381497852504253,-38.451831817627,25.5484676361084,64.0003051757812,0.230252236127853,-25.7507457733154,19.0188980102539,0.129810199141502,3.56718325614929,0.188046604394913,582.755981445312,2.22950720787048
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.19957733154297,0.860708355903625,28.5899295806885,0.627629995346069,0.372370004653931,262.743377685547,-0.324784398078918,155.88444519043,0.547424376010895,106.858924865723,-0.0375254675745964,0.0524942465126514,-15.7092046737671,21.9755516052246,37.684757232666,0.412481009960175,-6.57630968093872,10.9320697784424,0.139291644096375,9.47982120513916,0.249726191163063,360.316467285156,8.82255458831787
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,8.10577869415283,0.784212172031403,32.0658950805664,0.733072221279144,0.266927778720856,329.129150390625,-0.306908875703812,119.843193054199,0.842873573303223,209.285949707031,-0.0474956519901752,0.0402119867503643,-21.3242340087891,18.0540714263916,39.378303527832,0.28302600979805,-9.57399082183838,19.634105682373,0.215787827968597,9.25317859649658,0.246369287371635,352.089569091797,1.10796141624451
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,10.2678709030151,0.867958843708038,35.2774810791016,0.792246222496033,0.20775380730629,405.437347412109,-0.280371755361557,106.319412231445,1.06916677951813,299.117950439453,-0.0395430065691471,0.0392060615122318,-20.236400604248,20.0639667510986,40.3003692626953,0.248495995998383,-10.3561153411865,24.8245182037354,0.132041126489639,6.42581081390381,0.163386583328247,444.183837890625,3.78071022033691
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,11.4269704818726,0.849974930286407,34.9658966064453,0.7264324426651,0.273567587137222,398.630249023438,-0.323731333017349,150.120376586914,0.859637498855591,248.509872436523,-0.0386886075139046,0.0379473157227039,-21.230396270752,20.8236141204834,42.0540084838867,0.274993181228638,-11.6501932144165,21.9141044616699,0.150025054812431,6.36700439453125,0.239376842975616,466.424285888672,1.26471722126007
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,18.3340969085693,0.900103449821472,61.9962043762207,0.758031010627747,0.241969019174576,554.187194824219,-0.460587412118912,176.900604248047,1.44291007518768,377.28662109375,-0.0307593531906605,0.0343020781874657,-22.4877891540527,25.0778312683105,47.5656204223633,0.183012127876282,-16.4405479431152,35.463794708252,0.099896527826786,3.67965626716614,0.133283674716949,658.0546875,0.0502991005778313
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,8.02111721038818,0.727083802223206,18.8963432312012,0.675245225429535,0.324754774570465,225.72981262207,-0.342942595481873,108.563278198242,0.713062167167664,117.166534423828,-0.0722132548689842,0.0717761367559433,-24.1403923034668,23.9942665100098,48.1346588134766,0.339764535427094,-8.06996631622314,7.42565584182739,0.272916167974472,10.4308443069458,0.206305131316185,243.059097290039,4.34026145935059
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,14.5560789108276,0.905945420265198,45.0598602294922,0.643354296684265,0.356645673513412,414.18310546875,-0.624355554580688,229.603820800781,1.12627696990967,184.57926940918,-0.0466671474277973,0.0351204536855221,-30.0436992645264,22.6100883483887,52.6537857055664,0.18159806728363,-19.341739654541,27.1381397247314,0.0940545499324799,0.09309072047472,0.108415745198727,583.23583984375,0.0
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,12.9361791610718,0.891861855983734,35.7209281921387,0.468476861715317,0.531523168087006,285.259307861328,-0.8001389503479,323.648681640625,0.705230951309204,-38.3893966674805,-0.0869829431176186,0.0348901376128197,-52.9646072387695,21.2448844909668,74.2094955444336,0.184472918510437,-32.2505722045898,18.31907081604,0.108138114213943,7.07131767272949,0.276807904243469,543.061828613281,0.0
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,14.2105312347412,0.78108137845993,29.05592918396,0.586344599723816,0.413655400276184,282.450622558594,-0.667186141014099,199.263732910156,0.94571715593338,83.1868743896484,-0.0748256072402,0.0612394325435162,-36.0445671081543,29.4999122619629,65.5444793701172,0.20137482881546,-17.3631858825684,19.9840698242188,0.218918606638908,4.76572370529175,0.182601541280746,376.258117675781,1.40118765830994
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,19.2128429412842,0.762013494968414,51.1323089599609,0.459381103515625,0.540618896484375,312.9384765625,-1.16658782958984,368.279083251953,0.991286873817444,-55.3406105041504,-0.092908687889576,0.0414018705487251,-63.2910270690918,28.2036800384521,91.4947052001953,0.174460753798485,-43.1149559020996,19.0696907043457,0.237986475229263,5.85282754898071,0.136614233255386,519.096984863281,0.56281965970993
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,9.24973106384277,0.607279658317566,16.2359657287598,0.692891657352448,0.30710831284523,234.366516113281,-0.346654564142227,103.877571105957,0.782115161418915,130.48893737793,-0.0875906199216843,0.0808478891849518,-29.627010345459,27.346321105957,56.973331451416,0.304285764694214,-10.0211610794067,8.10603523254395,0.392720341682434,8.13710498809814,0.194468319416046,205.408752441406,5.63136720657349
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,5.94295215606689,0.767124235630035,17.3999652862549,0.452171891927719,0.547828078269958,156.53141784668,-0.400487750768661,189.645385742188,0.330558657646179,-33.113956451416,-0.0772407576441765,0.0495913922786713,-26.7389583587646,17.1673889160156,43.9063491821289,0.492988258600235,-9.25640773773193,6.72203493118286,0.232875734567642,18.4763050079346,0.297909945249557,265.560638427734,12.8512382507324
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,3.66533327102661,0.656512200832367,12.6447582244873,0.587680757045746,0.412319272756577,176.441497802734,-0.29401433467865,123.792091369629,0.419060111045837,52.6494026184082,-0.0810635760426521,0.0406625755131245,-24.3380088806152,12.2082710266113,36.5462799072266,0.459915101528168,-7.30708789825439,7.51724195480347,0.343487769365311,13.55628490448,0.400638192892075,197.107025146484,1.7387353181839
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,54.3191452026367,0.867008984088898,56.1302757263184,0.601665377616882,0.398334622383118,592.797180175781,-0.840014636516571,392.463439941406,1.26880180835724,200.333770751953,-0.0407148823142052,0.0559565164148808,-40.1147689819336,55.1317520141602,95.2465209960938,0.146949306130409,-39.5235023498535,26.7457256317139,0.132991001009941,2.52352452278137,0.171961560845375,854.229858398438,1.18975102901459
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,22.6648788452148,0.929198563098907,54.006893157959,0.513149440288544,0.486850589513779,486.038818359375,-1.24775552749634,461.12939453125,1.31515717506409,24.9094104766846,-0.063541404902935,0.0252638272941113,-60.184398651123,23.9290943145752,84.1134948730469,0.122467845678329,-57.0047492980957,29.3471050262451,0.0708014443516731,1.27302694320679,0.16260176897049,880.107360839844,0.0
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,12.4835367202759,0.866962850093842,44.5110664367676,0.76398104429245,0.236018940806389,487.378601074219,-0.460902571678162,150.567321777344,1.49191761016846,336.811279296875,-0.0415208823978901,0.0306739639490843,-26.4880771636963,19.5683307647705,46.0564079284668,0.166259571909904,-16.8979606628418,36.6909332275391,0.133037135004997,0.677088379859924,0.140999615192413,553.075439453125,0.0
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,,,62.8204803466797,,,,,,,,,,,,,,,37.1115188598633,,,,,
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,21.9194679260254,0.863544046878815,50.9474792480469,0.667527318000793,0.332472681999207,498.220306396484,-0.899794280529022,248.146606445312,1.80657637119293,250.073699951172,-0.0607864670455456,0.0393482334911823,-45.3690071105957,29.3682193756104,74.7372283935547,0.123610183596611,-33.8619270324707,37.1105194091797,0.136455953121185,1.4116313457489,0.10874131321907,644.520690917969,0.0205186065286398
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,6.06200408935547,0.930324733257294,32.7771034240723,0.542978942394257,0.457021027803421,265.075378417969,-0.466009557247162,223.11181640625,0.553658068180084,41.9635620117188,-0.0537291280925274,0.0254356861114502,-26.2298736572266,12.4173765182495,38.6472511291504,0.27266526222229,-12.8050880432129,18.6628971099854,0.0696752816438675,8.91444683074951,0.223621264100075,454.172607421875,0.295368671417236
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,4.14336156845093,0.7338747382164,26.4271373748779,0.448745250701904,0.551254749298096,172.928375244141,-0.667112529277802,212.431411743164,0.543058514595032,-39.5030326843262,-0.100807920098305,0.0279010180383921,-38.8473205566406,10.7519302368164,49.599250793457,0.276756376028061,-14.9701948165894,13.1328630447388,0.2661252617836,3.21573662757874,0.235899418592453,282.805816650391,1.29085695743561
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,6.92217874526978,0.818594038486481,24.9343090057373,0.678862869739532,0.321137100458145,264.371368408203,-0.400949448347092,125.06127166748,0.847580969333649,139.310104370117,-0.0675428509712219,0.0456434115767479,-26.3033905029297,17.7750358581543,44.078426361084,0.315897226333618,-10.2433986663818,18.1076908111572,0.18140597641468,10.6067485809326,0.168025285005569,318.787231445312,4.51623201370239
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,7.3084511756897,0.978584051132202,29.554723739624,0.641494512557983,0.358505457639694,269.076690673828,-0.286626070737839,150.376129150391,0.512876570224762,118.700561523438,-0.0242365729063749,0.0415392965078354,-10.1660985946655,17.4237747192383,27.5898723602295,0.323671162128448,-4.26419878005981,12.6852769851685,0.0214159768074751,2.90753531455994,0.16748870909214,410.469818115234,2.13048624992371
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,9.15188217163086,0.822584331035614,41.876895904541,0.54083514213562,0.45916485786438,281.419555664062,-0.854401767253876,238.923034667969,1.0063716173172,42.4965133666992,-0.07578095048666,0.0338011644780636,-39.432056427002,17.5881862640381,57.0202407836914,0.2040825933218,-20.5181770324707,24.5631046295166,0.177415654063225,2.05165028572083,0.28351229429245,428.025665283203,0.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,24.4177761077881,0.909205198287964,54.006893157959,0.518909275531769,0.481090754270554,507.274047851562,-1.23272001743317,470.303527832031,1.3296240568161,36.9705238342285,-0.0665344670414925,0.0255507491528988,-65.0426025390625,24.9778385162354,90.0204391479492,0.122495017945766,-63.5841865539551,29.3471050262451,0.0907948017120361,2.12799668312073,0.162629261612892,888.818603515625,0.0
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,11.7206611633301,0.887549877166748,46.3866539001465,0.682007431983948,0.317992568016052,398.701934814453,-0.523530066013336,185.898651123047,1.12282931804657,212.803298950195,-0.0460695177316666,0.0342952199280262,-26.9322681427002,20.0490055084229,46.981273651123,0.21163721382618,-15.7446193695068,27.635347366333,0.112450145184994,5.15324544906616,0.139324873685837,518.862182617188,0.0
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,11.2660789489746,0.977800786495209,59.1061706542969,0.864184200763702,0.135815784335136,545.622131347656,-0.184801682829857,85.7503433227539,1.17587733268738,459.871795654297,-0.0137430876493454,0.0282619092613459,-8.67700672149658,17.8437919616699,26.5207996368408,0.273504912853241,-5.47842359542847,39.9718322753906,0.022199209779501,2.38346743583679,0.0502289459109306,617.356506347656,0.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,7.94100284576416,0.841220200061798,35.9554824829102,0.65153694152832,0.34846305847168,321.232879638672,-0.612866699695587,171.805755615234,1.14590430259705,149.427139282227,-0.05902935937047,0.0326673164963722,-29.1037559509277,16.1062488555908,45.2100028991699,0.154014647006989,-14.3492755889893,23.6245193481445,0.15877977013588,0.571549355983734,0.0970291495323181,414.754089355469,0.0366172306239605
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,6.69522094726562,0.978117167949677,40.6830673217773,0.783209145069122,0.216790840029716,416.838104248047,-0.222195163369179,115.380012512207,0.802733600139618,301.458099365234,-0.0188387855887413,0.0236366335302591,-10.0263423919678,12.5798444747925,22.6061859130859,0.313799649477005,-5.33620119094849,33.2229347229004,0.0218828022480011,2.46651744842529,0.213161021471024,520.571716308594,0.187882915139198
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,41.8804740905762,0.89380794763565,61.1942024230957,0.623601198196411,0.376398772001266,679.530395507812,-0.644742786884308,410.157012939453,1.06818199157715,269.373413085938,-0.0298186745494604,0.0352701842784882,-32.493034362793,38.4334754943848,70.926513671875,0.159692153334618,-35.4072494506836,33.8457946777344,0.10619205981493,4.270432472229,0.14474929869175,973.971252441406,0.0273130219429731
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,27.6589488983154,0.756264388561249,44.236686706543,0.648353636264801,0.351646393537521,471.457275390625,-0.719565212726593,255.703430175781,1.32670986652374,215.753845214844,-0.0530895479023457,0.0523088127374649,-38.6046333312988,38.0369148254395,76.6415481567383,0.159031242132187,-28.0717735290527,23.9633121490479,0.243735611438751,3.84061670303345,0.141142174601555,549.925720214844,0.719074428081512
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,16.4200820922852,0.740125298500061,59.1629638671875,0.798562526702881,0.20143748819828,491.541381835938,-0.533222794532776,123.991371154785,2.1138653755188,367.549987792969,-0.0625343695282936,0.0433384142816067,-38.4919548034668,26.676212310791,65.1681671142578,0.146346852183342,-23.693058013916,41.9590377807617,0.259874701499939,3.47177076339722,0.0988014787435532,455.571350097656,0.444325804710388
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,11.353141784668,0.799245059490204,36.96630859375,0.68338280916214,0.31661719083786,371.586456298828,-0.543081879615784,172.159240722656,1.17218160629272,199.427230834961,-0.0592856518924236,0.0383993946015835,-32.2363204956055,20.8795051574707,53.1158256530762,0.206955119967461,-17.5283603668213,30.8576908111572,0.200754940509796,4.09032964706421,0.162674844264984,434.586059570312,1.18688976764679
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,58.981071472168,0.671819150447845,103.355033874512,0.384917348623276,0.615082621574402,412.798583984375,-3.54348993301392,659.635803222656,2.21750807762146,-246.837173461914,-0.12549002468586,0.051282737404108,-134.579818725586,54.9973678588867,189.577178955078,0.0622641332447529,-144.328018188477,54.0569686889648,0.328180849552155,1.48595154285431,0.0515727698802948,720.48193359375,0.0311079621315002
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,32.3610382080078,0.884438872337341,40.8734817504883,0.768128931522369,0.231871068477631,680.095764160156,-0.398768216371536,205.296966552734,1.32101607322693,474.798828125,-0.0309243574738503,0.0412810333073139,-27.3802013397217,36.5499267578125,63.9301300048828,0.191387161612511,-24.2422313690186,35.2285194396973,0.115561105310917,3.33569931983948,0.173730850219727,783.075744628906,4.46625232696533
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,8.52866840362549,0.847215175628662,32.9798583984375,0.625320971012115,0.374679058790207,326.068481445312,-0.497481375932693,195.373321533203,0.83027195930481,130.695159912109,-0.044056124985218,0.0313667505979538,-22.9727039337158,16.355936050415,39.3286399841309,0.245303764939308,-11.978928565979,27.0801391601562,0.152784839272499,8.36220932006836,0.20958337187767,441.773406982422,1.06116938591003
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,9.78640270233154,0.822247743606567,33.1451034545898,0.626160085201263,0.373839944601059,289.524108886719,-0.648798227310181,172.856231689453,1.08669912815094,116.667869567871,-0.0748265385627747,0.0457745790481567,-34.5983200073242,21.1652641296387,55.7635841369629,0.227257460355759,-15.9975833892822,19.1368980407715,0.177752241492271,4.29743099212646,0.12090639770031,380.191192626953,0.36375880241394
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.51654815673828,0.980598032474518,23.8875503540039,0.56234347820282,0.43765652179718,215.118499755859,-0.315234631299973,167.420837402344,0.405043959617615,47.6976547241211,-0.0460778474807739,0.0445313043892384,-17.6265888214111,17.0349750518799,34.661563873291,0.370110929012299,-6.74286365509033,12.8724489212036,0.0194019600749016,2.74696803092957,0.180335879325867,375.117309570312,3.8417911529541
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,11.4079971313477,0.82940012216568,38.2267570495605,0.309656590223312,0.69034343957901,156.568572998047,-1.08659851551056,349.051452636719,0.487398535013199,-192.482894897461,-0.108648732304573,0.0446232184767723,-54.9349746704102,22.5623912811279,77.4973678588867,0.170144110918045,-27.7762241363525,17.2892417907715,0.17059987783432,1.85583066940308,0.193659320473671,419.361297607422,10.8311195373535
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,22.7315807342529,0.666308581829071,54.0342750549316,0.573125422000885,0.426874577999115,411.476013183594,-1.1567964553833,306.475067138672,1.55312466621399,105.000953674316,-0.0789917185902596,0.0441001355648041,-56.7121887207031,31.6617412567139,88.3739318847656,0.138440653681755,-40.7165794372559,35.5637245178223,0.333691447973251,4.38420724868774,0.108842618763447,478.376953125,0.0
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,14.5643644332886,0.850213170051575,57.150203704834,0.817723751068115,0.182276248931885,522.248291015625,-0.43827760219574,116.412750244141,1.96619141101837,405.835571289062,-0.0407614447176456,0.035706777125597,-26.0327472686768,22.8045291900635,48.8372764587402,0.131339818239212,-16.6261024475098,47.5517959594727,0.149786829948425,1.66074156761169,0.122472636401653,542.998046875,0.809617400169373
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,9.58547878265381,0.814126491546631,28.3591022491455,0.71063756942749,0.28936243057251,347.700866699219,-0.327127754688263,141.579299926758,0.80338442325592,206.121566772461,-0.0495177023112774,0.0400404147803783,-24.2280292510986,19.5909805297852,43.8190116882324,0.286701619625092,-11.8542947769165,20.8208980560303,0.185873508453369,8.05879306793213,0.268463432788849,398.3359375,2.21201705932617
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,9.84137344360352,0.836102962493896,37.8394813537598,0.717168152332306,0.282831847667694,358.601104736328,-0.449534118175507,141.422653198242,1.13987004756927,217.178466796875,-0.0499778240919113,0.0393617525696754,-24.9901008605957,19.6818103790283,44.6719131469727,0.236302256584167,-12.495644569397,26.4425182342529,0.163897067308426,6.04319858551025,0.179376974701881,418.071350097656,1.04361534118652
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,5.45599985122681,,,,,,,,,,,,,,,6.74399995803833,,,,,
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,13.1048564910889,0.870525896549225,34.8618965148926,0.692272663116455,0.307727366685867,339.204071044922,-0.453225612640381,150.782180786133,1.01958978176117,188.421890258789,-0.0507456436753273,0.0545838922262192,-24.8646678924561,26.7453556060791,51.6100234985352,0.212946712970734,-12.1833457946777,17.7181053161621,0.129474118351936,4.50315141677856,0.127654105424881,426.545715332031,4.84875679016113
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,17.5701637268066,0.824268996715546,36.96630859375,0.730460286140442,0.26953974366188,490.558868408203,-0.462331682443619,181.016159057617,1.25293183326721,309.542724609375,-0.0526826791465282,0.0389571078121662,-35.3803749084473,26.1626205444336,61.5429954528809,0.206955119967461,-23.7605762481689,30.8576908111572,0.175731018185616,5.92331647872925,0.162674844264984,553.558471679688,1.18688976764679
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,6.70018434524536,0.860056340694427,24.1187229156494,0.788398504257202,0.211601495742798,285.801300048828,-0.225364789366722,76.7073745727539,0.839678645133972,209.09391784668,-0.0485332533717155,0.0509858876466751,-17.5937252044678,18.4828262329102,36.0765495300293,0.327276051044464,-6.37787771224976,15.1972770690918,0.139943659305573,6.18877935409546,0.116597458720207,311.777862548828,2.80893898010254
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,9.17085456848145,0.404244095087051,13.0203437805176,0.691926777362823,0.308073222637177,226.55696105957,-0.361618757247925,100.872138977051,0.812189042568207,125.684829711914,-0.120624482631683,0.0855411812663078,-39.4959678649902,28.0086727142334,67.504638671875,0.334810435771942,-12.9321298599243,8.74565601348877,0.595755875110626,15.5134792327881,0.179192587733269,132.361282348633,4.28916358947754
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,5.95718765258789,1.0,29.3011379241943,0.484550178050995,0.515449821949005,214.280776977539,-0.328900694847107,227.945388793945,0.3091841340065,-13.6646194458008,-0.0405026003718376,0.0304615795612335,-17.9113082885742,13.4709072113037,31.3822154998779,0.204338550567627,-7.92084932327271,10.2588634490967,0.0,14.5371370315552,0.114716917276382,442.226165771484,0.58444619178772
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,3.82074904441833,0.979107797145844,23.4679298400879,0.645425319671631,0.354574650526047,228.378921508789,-0.239278852939606,125.463592529297,0.435554623603821,102.915336608887,-0.0218659825623035,0.0305160600692034,-7.73711395263672,10.7978792190552,18.5349941253662,0.419594079256058,-2.73772001266479,18.3120708465576,0.0208922326564789,3.0277259349823,0.146410778164864,346.449951171875,0.497277528047562
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,32.8871536254883,0.867578387260437,66.5182418823242,0.491883605718613,0.508116364479065,503.176055908203,-1.29283833503723,519.781494140625,1.25153601169586,-16.6054363250732,-0.0651929527521133,0.031427588313818,-66.6896209716797,32.1490898132324,98.8387145996094,0.121905036270618,-68.2206573486328,34.9157600402832,0.132421597838402,1.72197163105011,0.137503206729889,887.495910644531,0.618373572826385
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,13.2851047515869,0.875454664230347,69.9333038330078,0.827230989933014,0.172769024968147,590.721130371094,-0.338853895664215,123.373420715332,1.62245762348175,467.347717285156,-0.0341440364718437,0.0260527487844229,-24.3820686340332,18.6041259765625,42.9861946105957,0.160772353410721,-17.4111022949219,51.6626930236816,0.124545335769653,0.0274716839194298,0.13330814242363,625.157409667969,0.448582649230957
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,7.74978256225586,0.634601235389709,24.9851379394531,0.620594263076782,0.37940576672554,250.849334716797,-0.48009666800499,153.358963012695,0.78529441356659,97.490379333496,-0.0962453559041023,0.0474328361451626,-38.9031715393066,19.1727447509766,58.0759162902832,0.274479508399963,-15.7249841690063,12.7768630981445,0.365398794412613,13.7967672348022,0.198022246360779,256.511077880859,1.40742230415344
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,10.4023427963257,0.70793205499649,27.9979648590088,0.441746115684509,0.558253884315491,202.127151489258,-0.67615419626236,255.436935424805,0.535040557384491,-53.3097763061523,-0.092120110988617,0.0496852286159992,-42.1508560180664,22.7341766357422,64.8850326538086,0.270457625389099,-19.2867183685303,8.58403491973877,0.29206794500351,7.04762840270996,0.243359208106995,323.924285888672,5.40324306488037
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,5.948166847229,0.937197029590607,34.8903427124023,0.523903071880341,0.476096928119659,244.861480712891,-0.612238049507141,222.517868041992,0.673714518547058,22.3436126708984,-0.0665799155831337,0.027229780331254,-31.1180763244629,12.7266368865967,43.8447113037109,0.242245644330978,-14.5439462661743,22.093656539917,0.0628029480576515,3.51153016090393,0.231343492865562,438.026550292969,0.254886478185654
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,10.6044473648071,0.98017942905426,40.7893104553223,0.463264644145966,0.536735355854034,307.984619140625,-0.713311314582825,356.828948974609,0.615670144557953,-48.844310760498,-0.0484678819775581,0.0239932052791119,-32.2221069335938,15.9510087966919,48.1731147766113,0.145919770002365,-21.4216938018799,28.9706916809082,0.0198205709457397,0.614569962024689,0.280433714389801,651.636596679688,3.69527077674866
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,5.32717657089233,1.0,27.7879295349121,0.567270994186401,0.432728976011276,220.932891845703,-0.268321514129639,168.533325195312,0.351746767759323,52.3995742797852,-0.024473050609231,0.0351202450692654,-9.53142642974854,13.6781482696533,23.2095756530762,0.0995416045188904,-3.71216869354248,10.9320697784424,0.0,1.34609317779541,0.100572310388088,389.466217041016,1.41056478023529
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,9.19561290740967,0.872114062309265,38.3447570800781,0.32116574048996,0.67883425951004,188.936889648438,-0.766506493091583,399.347808837891,0.362644672393799,-210.410919189453,-0.0856339484453201,0.0265708584338427,-50.377140045166,15.6312294006348,66.0083694458008,0.19281043112278,-29.636100769043,14.7152423858643,0.127885967493057,5.97972297668457,0.184768676757812,513.051330566406,2.40855479240417
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,9.1962776184082,0.730202555656433,11.9207582473755,0.678702533245087,0.321297466754913,216.196228027344,-0.309116214513779,102.347198486328,0.652971088886261,113.849029541016,-0.0819663405418396,0.09063059091568,-26.1098384857178,28.8697776794434,54.9796142578125,0.288775503635406,-8.31711673736572,7.21924209594727,0.269797414541245,16.4829616546631,0.196890890598297,232.601226806641,8.46734428405762
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,6.50916147232056,0.823316097259521,19.9023780822754,0.332203924655914,0.667796075344086,129.75373840332,-0.508379399776459,260.830841064453,0.252900004386902,-131.077117919922,-0.09565931558609,0.0426672697067261,-37.3630523681641,16.6651782989502,54.0282325744629,0.46854367852211,-14.593433380127,4.53962087631226,0.17668391764164,13.4903717041016,0.286295801401138,321.574554443359,11.5142116546631
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,22.3817443847656,0.950203955173492,50.4982376098633,0.69803774356842,0.30196225643158,620.869262695312,-0.43839767575264,268.580169677734,1.01343166828156,352.289093017578,-0.0225340723991394,0.028291204944253,-20.0429172515869,25.163595199585,45.2065124511719,0.179410561919212,-17.8271617889404,33.6617622375488,0.0497960485517979,0.0,0.198905199766159,845.158386230469,3.25275611877441
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,28.3484020233154,0.989447832107544,50.4314460754395,0.678284764289856,0.321715235710144,599.903259277344,-0.461253821849823,284.538330078125,0.972479462623596,315.364929199219,-0.0287180915474892,0.0362401753664017,-25.3994750976562,32.052318572998,57.451789855957,0.239826425909996,-22.4643516540527,28.3665542602539,0.0105521725490689,1.05864751338959,0.0527256280183792,875.108825683594,0.358160376548767
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,3.00463151931763,1.0,21.7287578582764,0.390831053256989,0.609168946743011,154.267349243164,-0.396213889122009,240.448867797852,0.254203170537949,-86.181510925293,-0.0620265901088715,0.0192850716412067,-24.4829006195068,7.61213064193726,32.0950317382812,0.194819450378418,-9.66379737854004,9.0712423324585,0.0,8.66079711914062,0.202244848012924,394.716217041016,0.604231178760529
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,20.7617111206055,0.886926591396332,34.9871368408203,0.467585861682892,0.532414138317108,347.30224609375,-0.749995470046997,395.453857421875,0.658673882484436,-48.1515998840332,-0.0659401565790176,0.0376331619918346,-48.9774551391602,27.9522609710693,76.9297180175781,0.200257673859596,-36.378303527832,16.4908638000488,0.113073386251926,2.00749516487122,0.250377357006073,658.770141601562,1.13386034965515
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,8.65737915039062,0.815542161464691,27.4759292602539,0.669823586940765,0.330176383256912,321.2119140625,-0.451899617910385,158.335098266602,0.916761636734009,162.876815795898,-0.0573295541107655,0.0376464538276196,-27.4922161102295,18.053243637085,45.5454597473145,0.230232909321785,-13.1838102340698,16.6800708770752,0.184457823634148,2.07849669456482,0.214623674750328,391.0908203125,0.283484250307083
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,15.0061950683594,0.874910652637482,54.4178237915039,0.606477916240692,0.39352211356163,491.216613769531,-0.705176413059235,318.733123779297,1.08678495883942,172.483489990234,-0.0454215109348297,0.0228746496140957,-36.7891426086426,18.5273170471191,55.3164596557617,0.166620895266533,-29.7973556518555,34.1001739501953,0.12508936226368,0.170826256275177,0.148996785283089,708.633666992188,0.477946281433105
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,14.4148969650269,0.888138175010681,46.0374450683594,0.715573728084564,0.284426242113113,495.029876708984,-0.47173810005188,196.764465332031,1.1868222951889,298.265411376953,-0.038994736969471,0.030120175331831,-26.97633934021,20.8369674682617,47.813304901123,0.18797579407692,-18.6620788574219,29.7985534667969,0.11186183989048,3.16917562484741,0.177267998456955,614.408935546875,0.735878825187683
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.83593153953552,1.0,23.841516494751,0.743597209453583,0.256402790546417,263.672698974609,-0.124350547790527,90.9180526733398,0.360630720853806,172.754638671875,-0.0155078442767262,0.0305081643164158,-5.49893808364868,10.8179121017456,16.3168506622314,0.127306953072548,-1.94987261295319,13.118483543396,0.0,1.74958717823029,0.127917096018791,354.590759277344,1.72617089748383
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,21.4269275665283,0.90601396560669,51.893482208252,0.666203916072845,0.333796083927155,540.878173828125,-0.626928746700287,271.002624511719,1.25125014781952,269.875549316406,-0.043093603104353,0.032506886869669,-34.9868698120117,26.391716003418,61.3785858154297,0.171221300959587,-28.4051647186279,33.0725173950195,0.0939860269427299,1.40434217453003,0.128920406103134,735.575317382812,0.291914850473404
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,4.26493215560913,0.850539922714233,22.9287929534912,0.176012992858887,0.823987007141113,67.1409759521484,-0.809848010540009,314.313659667969,0.172992751002312,-247.17268371582,-0.12006713449955,0.0293107107281685,-45.800163269043,11.1807069778442,56.9808692932129,0.362385421991348,-17.4706840515137,3.19320702552795,0.149460092186928,10.0623168945312,0.221260190010071,324.4423828125,6.47083139419556
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,16.805061340332,0.957172989845276,57.6602401733398,0.655161738395691,0.344838291406631,496.408447265625,-0.560339868068695,261.279998779297,1.06459522247314,235.128463745117,-0.0359577760100365,0.0292724315077066,-27.2447910308838,22.1793823242188,49.4241714477539,0.164218008518219,-20.6430625915527,32.0377616882324,0.0428270362317562,1.590092420578,0.201191753149033,725.238891601562,1.66405594348907
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,10.0652713775635,0.945466816425323,46.626651763916,0.724760353565216,0.275239616632462,419.283233642578,-0.378339350223541,159.229675292969,0.99624240398407,260.053558349609,-0.0260550379753113,0.0300745666027069,-15.0731754302979,17.3985252380371,32.4717025756836,0.242067709565163,-8.72002696990967,27.8113460540771,0.0545331835746765,0.372265934944153,0.168674886226654,546.964782714844,0.0954827591776848
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,17.8986377716064,0.872186481952667,58.1174468994141,0.686248183250427,0.313751816749573,461.206390380859,-0.636679828166962,210.862991333008,1.3925666809082,250.343383789062,-0.057621244341135,0.0396270528435707,-38.7254753112793,26.6321277618408,65.3576049804688,0.186276659369469,-26.0262050628662,33.1565551757812,0.127813547849655,4.50920534133911,0.111945398151875,586.169799804688,0.211231902241707
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,8.74712753295898,0.929095268249512,45.9534454345703,0.682325124740601,0.317674875259399,373.263824462891,-0.458597868680954,173.78303527832,0.985009789466858,199.480773925781,-0.0455191656947136,0.0292291659861803,-24.9011173248291,15.9897232055664,40.8908386230469,0.264784634113312,-13.6220779418945,29.3245544433594,0.0709047392010689,2.51861572265625,0.158021047711372,508.258636474609,0.0
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,5.53360557556152,0.836015045642853,29.0055503845215,0.408899962902069,0.591100037097931,192.783157348633,-0.867031872272491,278.684631347656,0.599778831005096,-85.9014739990234,-0.0849924013018608,0.024894542992115,-40.0711822509766,11.7369756698608,51.8081550598145,0.195450514554977,-18.8922710418701,25.2584495544434,0.163984954357147,4.18578910827637,0.310289740562439,394.154174804688,1.01420485973358
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,18.8150501251221,0.845216035842896,59.1452751159668,0.342158228158951,0.657841801643372,338.054473876953,-1.35353791713715,649.951843261719,0.704005300998688,-311.897338867188,-0.0643406510353088,0.0192746259272099,-63.5689659118652,19.0434513092041,82.612419128418,0.149161353707314,-62.8065376281738,27.170726776123,0.154783949255943,1.97954297065735,0.129923895001411,835.078796386719,0.539342939853668
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,14.7214946746826,0.795495569705963,41.6143074035645,0.532118201255798,0.467881768941879,337.707244873047,-0.845189988613129,296.939758300781,0.9612278342247,40.7674674987793,-0.0730293318629265,0.0365500040352345,-46.3478469848633,23.1963520050049,69.5441970825195,0.185599327087402,-29.4145221710205,22.2476902008057,0.204504430294037,4.96323299407959,0.163991138339043,504.85888671875,1.23259472846985
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,20.3259754180908,0.953055024147034,46.2586517333984,0.781496345996857,0.218503639101982,642.669738769531,-0.334121316671371,179.688201904297,1.19501256942749,462.981536865234,-0.0174515694379807,0.0300558898597956,-14.3514375686646,24.7166996002197,39.0681381225586,0.201694160699844,-11.8020181655884,37.6853485107422,0.0469449982047081,1.55088555812836,0.195726349949837,783.752380371094,1.32262086868286
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,6.4717698097229,0.983171224594116,37.8338966369629,0.636578559875488,0.363421440124512,315.637908935547,-0.294584482908249,180.197052001953,0.51600193977356,135.440856933594,-0.0222394242882729,0.0263238102197647,-11.0270843505859,13.0522661209106,24.0793495178223,0.420945674180984,-5.467613697052,24.6541042327881,0.0168287996202707,3.51250004768372,0.125902980566025,487.490661621094,0.110972538590431
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,,35.3923072814941,,,,,,,,,,,,,,,19.7276916503906,,,,,
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,15.3811006546021,0.763740956783295,55.7060317993164,0.703656077384949,0.296343892812729,459.878662109375,-0.621438980102539,193.677322387695,1.47558069229126,266.201354980469,-0.0564371533691883,0.0360098890960217,-36.8848419189453,23.5344791412354,60.419319152832,0.157860830426216,-24.1063079833984,35.2959671020508,0.236259073019028,3.35828590393066,0.129117384552956,499.1474609375,0.389814496040344
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,5.73856925964355,0.98491221666336,36.6558609008789,0.96168327331543,0.0383167006075382,403.614349365234,-0.0290088336914778,16.0813541412354,0.728071868419647,387.532989501953,-0.00506427185609937,0.0325787626206875,-2.12545323371887,13.6731672286987,15.798620223999,0.364110440015793,-0.892043590545654,25.8241405487061,0.0150877712294459,1.14746129512787,0.0588592812418938,413.363433837891,1.16146242618561
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,13.7972841262817,0.918040096759796,49.0946884155273,0.435547530651093,0.564452469348907,316.624816894531,-0.904011487960815,410.333343505859,0.697560846805573,-93.7085113525391,-0.0494612269103527,0.026108069345355,-35.956241607666,18.9794750213623,54.9357147216797,0.231605246663094,-26.1386833190918,22.9453125,0.0819599106907845,3.47601532936096,0.189310237765312,667.376770019531,0.0
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,8.6973762512207,0.753307104110718,29.4303092956543,0.754336178302765,0.245663836598396,346.260925292969,-0.402242809534073,112.766418457031,1.23512804508209,233.494506835938,-0.060984380543232,0.0412772856652737,-27.9934978485107,18.9474029541016,46.9408988952637,0.192818626761436,-12.849781036377,31.2716903686523,0.246692895889282,3.67365002632141,0.279719978570938,345.788543701172,0.184911638498306
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,21.3759860992432,0.789495050907135,51.9745826721191,0.805947601795197,0.194052368402481,534.570251464844,-0.367725968360901,128.711364746094,1.52725720405579,405.858856201172,-0.0441297851502895,0.0485881380736828,-29.2704753875732,32.2276191711426,61.4980926513672,0.166773527860641,-19.4145679473877,36.7634162902832,0.210504934191704,2.95895147323608,0.136126726865768,523.657531738281,5.2271032333374
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,20.3534698486328,0.929413139820099,51.8490333557129,0.678479433059692,0.321520537137985,557.126281738281,-0.498708099126816,264.013214111328,1.05238437652588,293.113067626953,-0.0426463969051838,0.0301859322935343,-35.0186386108398,24.7868614196777,59.8055000305176,0.198096320033073,-28.7551879882812,30.0689678192139,0.0705868452787399,1.00983893871307,0.171487107872963,763.177856445312,0.0647164583206177
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,37.8752136230469,0.915032684803009,52.7548599243164,0.576419055461884,0.423580974340439,588.833374023438,-0.964656591415405,432.70361328125,1.31272757053375,156.129730224609,-0.0470494851469994,0.0362950079143047,-48.0627899169922,37.0766944885254,85.1394882202148,0.145881503820419,-49.0979194641113,33.4991416931152,0.084967315196991,1.16742563247681,0.183580607175827,934.73974609375,3.06565546989441
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,31.5827026367188,0.784686982631683,50.6938934326172,0.550114452838898,0.449885547161102,497.473907470703,-1.21789836883545,406.835906982422,1.48923099040985,90.6379928588867,-0.0761319473385811,0.0386202223598957,-68.8468704223633,34.9246482849121,103.771514892578,0.123649261891842,-62.2588996887207,32.7041053771973,0.215313032269478,3.33123540878296,0.108797632157803,709.600158691406,1.65602481365204
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,25.7525959014893,0.846564769744873,50.521068572998,0.683339357376099,0.316660672426224,521.873107910156,-0.928602993488312,241.836944580078,2.00388312339783,280.036193847656,-0.0571804009377956,0.0441533848643303,-43.669246673584,33.7203826904297,77.3896255493164,0.120164826512337,-33.350643157959,36.6569328308105,0.153435260057449,1.39281833171844,0.100263960659504,646.530029296875,0.340541988611221
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,9.86882305145264,0.941366970539093,32.655101776123,0.669458031654358,0.330541968345642,309.714721679688,-0.336281418800354,152.920288085938,0.681082308292389,156.79443359375,-0.0328945331275463,0.0461092814803123,-15.2181625366211,21.3317680358887,36.5499305725098,0.323155164718628,-7.04045486450195,15.3048982620239,0.0586330220103264,7.06213712692261,0.125547036528587,435.509338378906,1.44422590732574
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,9.48105239868164,0.94398546218872,49.0152740478516,0.573894560337067,0.426105439662933,322.707458496094,-0.72545200586319,239.603958129883,0.977065563201904,83.1035232543945,-0.0562912039458752,0.0299849081784487,-31.6531867980957,16.8608570098877,48.5140419006348,0.178589627146721,-17.7989482879639,26.2247257232666,0.0560145564377308,0.0,0.244504541158676,530.813781738281,0.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,15.9088249206543,0.976408064365387,41.8937225341797,0.481926321983337,0.518073678016663,389.194213867188,-0.89343911409378,418.386077880859,0.831101596355438,-29.1918830871582,-0.0606393367052078,0.0243930816650391,-48.971134185791,19.6993732452393,68.6705093383789,0.199034810066223,-39.5481262207031,21.142276763916,0.0235919076949358,2.13127541542053,0.241636574268341,788.527954101562,0.0
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,8.25292110443115,0.663636207580566,25.0331726074219,0.286987215280533,0.713012754917145,125.648750305176,-1.05131340026855,312.171264648438,0.423153042793274,-186.522521972656,-0.121835857629776,0.0430542938411236,-53.3421783447266,18.8500328063965,72.1922073364258,0.223618224263191,-23.3542728424072,9.82682800292969,0.336363822221756,8.56548881530762,0.193657428026199,290.553192138672,3.94040131568909
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,10.3802118301392,0.24441921710968,20.7063446044922,0.51843136548996,0.481568604707718,187.785430908203,-0.985990643501282,174.433044433594,1.06146562099457,13.3523826599121,-0.160705074667931,0.0791161209344864,-58.2103462219238,28.6573219299316,86.8676681518555,0.191934525966644,-21.0848636627197,11.6196556091309,0.75558078289032,4.84294462203979,0.155998602509499,88.5331573486328,1.40310049057007
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,6.97170639038086,0.659111022949219,19.6915512084961,0.564885139465332,0.435114860534668,191.649459838867,-0.479468107223511,147.622085571289,0.622466444969177,44.0273666381836,-0.0806389823555946,0.0605681352317333,-27.358512878418,20.5490455627441,47.9075584411621,0.297334164381027,-9.2819652557373,7.95044898986816,0.340888977050781,8.15443325042725,0.265142470598221,223.617614746094,2.48483514785767
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,10.7844181060791,0.975221693515778,43.4876861572266,0.502812683582306,0.497187316417694,312.703216552734,-0.7671839594841,309.204742431641,0.77586418390274,3.49846601486206,-0.0643421187996864,0.0278833210468292,-40.0148735046387,17.3408584594727,57.3557319641113,0.175284057855606,-24.8855686187744,25.5923118591309,0.0247783288359642,0.0,0.270110368728638,606.498107910156,4.16235733032227
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,9.95659351348877,0.673496007919312,25.176965713501,0.36256143450737,0.637438535690308,165.45881652832,-1.16659379005432,290.901947021484,0.663533627986908,-125.44312286377,-0.126942425966263,0.0478072986006737,-57.9315414428711,21.8173751831055,79.7489166259766,0.180160999298096,-26.4376831054688,11.0430345535278,0.326503962278366,4.54074096679688,0.156022682785988,307.357147216797,0.471043467521667
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.75970554351807,0.944050014019012,17.8407573699951,0.586569666862488,0.413430362939835,204.717269897461,-0.243487119674683,144.290344238281,0.345456391572952,60.426929473877,-0.0497585795819759,0.0472857728600502,-17.3661231994629,16.5030937194824,33.8692169189453,0.51353257894516,-6.06090927124023,6.31924200057983,0.0559499599039555,10.0277309417725,0.210716232657433,329.480651855469,6.49809551239014
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.111025221645832,1.0,24.9200000762939,0.0149748791009188,0.985025107860565,4.90598964691162,-0.136084616184235,322.708648681641,0.00206883111968637,-317.802673339844,-0.0340211540460587,0.00103441555984318,-11.145827293396,0.338889688253403,11.4847173690796,0.25,-3.65153622627258,14.3599996566772,0.0,20.1342144012451,0.5,327.614654541016,0.849113583564758
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,7.20274209976196,0.85679966211319,32.8611030578613,0.656862914562225,0.343137115240097,314.402557373047,-0.448130011558533,164.240020751953,0.857849478721619,150.162521362305,-0.0505889877676964,0.0314394719898701,-24.2140426635742,15.0482692718506,39.2623138427734,0.267842322587967,-11.5898723602295,20.094898223877,0.14320033788681,3.82917809486389,0.225141242146492,410.100799560547,0.594752609729767
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,34.6577186584473,0.644489228725433,62.6722373962402,0.549972176551819,0.450027853250504,445.105377197266,-1.56390130519867,364.218078613281,1.91121995449066,80.8872756958008,-0.0832909047603607,0.0529121905565262,-67.4092788696289,42.8230743408203,110.232353210449,0.107488229870796,-54.5559120178223,29.337760925293,0.355510741472244,2.17953372001648,0.0630701333284378,521.600280761719,2.07751321792603
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,14.2235507965088,,,,,,,,,,,,,,,18.0064487457275,,,,,
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,5.40731573104858,0.94204968214035,33.3110656738281,0.80918025970459,0.190819725394249,379.682159423828,-0.161026939749718,89.5360946655273,0.682842552661896,290.146057128906,-0.0221017189323902,0.0245602037757635,-10.370530128479,11.5240955352783,21.894624710083,0.316909849643707,-4.866042137146,25.9889335632324,0.0579503290355206,7.02163124084473,0.309442311525345,442.026885986328,1.28456366062164
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,6.7707405090332,1.0,41.7276878356934,0.435264825820923,0.564735174179077,323.611968994141,-0.848919153213501,419.870971679688,0.654297173023224,-96.2590026855469,-0.0595101602375507,0.0122488178312778,-44.2447891235352,9.10678672790527,53.3515739440918,0.176739528775215,-32.8952445983887,25.5923118591309,0.0,0.0,0.277267694473267,743.48291015625,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,10.2076559066772,1.0,41.5411376953125,0.371864497661591,0.628135502338409,240.456253051758,-0.658474028110504,406.167053222656,0.389825314283371,-165.710800170898,-0.0630123019218445,0.0244131200015545,-40.7452239990234,15.7860927581787,56.5313148498535,0.124397866427898,-26.3468112945557,11.9388628005981,0.0,8.82912158966064,0.265073329210281,646.623291015625,0.0
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,2.68328166007996,0.918777227401733,18.5683097839355,0.858023166656494,0.141976833343506,242.059448242188,-0.0757622644305229,40.0535049438477,0.457861840724945,202.005950927734,-0.030004320666194,0.0337147675454617,-8.46460723876953,9.51137256622314,17.975980758667,0.617441117763519,-2.38797545433044,13.5516910552979,0.0812227502465248,14.1480407714844,0.221564680337906,259.198974609375,3.66629552841187
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,19.8073635101318,0.928256392478943,60.2226181030273,0.522515118122101,0.477484852075577,480.528839111328,-0.814885795116425,439.116943359375,0.891735434532166,41.4119186401367,-0.0418696515262127,0.023419925943017,-38.5052452087402,21.5380363464355,60.043285369873,0.181991517543793,-35.4111862182617,33.2133827209473,0.0717435777187347,2.10426211357117,0.15588952600956,853.667114257812,0.411811292171478
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,9.16481590270996,0.794986963272095,28.0787239074707,0.673952996730804,0.326047003269196,281.340881347656,-0.506554901599884,136.107925415039,1.04707050323486,145.232955932617,-0.0614093169569969,0.0525917075574398,-25.6352462768555,21.954345703125,47.5895919799805,0.209595710039139,-10.7014026641846,16.58127784729,0.205013036727905,7.0375075340271,0.1807641685009,331.866363525391,1.09147953987122
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,14.512565612793,0.881993770599365,45.5766868591309,0.591039776802063,0.408960193395615,348.350128173828,-1.01089119911194,241.035110473633,1.46096587181091,107.315032958984,-0.0693014338612556,0.0417778119444847,-40.8452415466309,24.6232242584229,65.4684677124023,0.142557471990585,-24.0735816955566,30.9233112335205,0.118006244301796,0.389748007059097,0.116432093083858,519.834106445312,0.117050305008888
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,6.44643831253052,0.713738799095154,28.0075168609619,0.652653872966766,0.347346156835556,268.844055175781,-0.41065838932991,143.080352783203,0.771615862846375,125.763694763184,-0.0748775079846382,0.0379913561046124,-30.8438720703125,15.6495666503906,46.4934387207031,0.304835230112076,-12.7053442001343,15.9924840927124,0.286261171102524,10.6433486938477,0.248006895184517,294.006439208984,0.327578246593475
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,11.4966011047363,0.795783817768097,8.85700035095215,0.204216197133064,0.795783817768097,75.0364837646484,-0.331825524568558,292.399993896484,0.0851539671421051,-217.363525390625,-0.0777724608778954,0.0851539671421051,-28.5764408111572,31.2886753082275,59.8651161193848,0.405199259519577,-10.5000267028809,2.46300005912781,0.204216197133064,20.6753559112549,1.0,292.399993896484,75.0364837646484
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,8.48289012908936,0.880017936229706,29.607723236084,0.421516388654709,0.578483581542969,226.989303588867,-0.851738035678864,311.517150878906,0.62062531709671,-84.527847290039,-0.05933678150177,0.0292524360120296,-31.953239440918,15.7526254653931,47.7058639526367,0.227770626544952,-17.2070255279541,18.9342765808105,0.119982033967972,5.59797763824463,0.283025085926056,473.895355224609,0.0
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,5.7668662071228,0.952442169189453,37.7830657958984,0.731983482837677,0.268016517162323,378.602478027344,-0.255152612924576,138.625686645508,0.696850717067719,239.976791381836,-0.0262015517801046,0.0215563662350178,-13.5521812438965,11.1495590209961,24.7017402648926,0.326492071151733,-7.00956964492798,31.1249332427979,0.0475578531622887,3.1706600189209,0.316086024045944,492.629913330078,0.0696505904197693
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,17.041072845459,0.778217554092407,32.7059288024902,0.563620984554291,0.436379045248032,311.892547607422,-0.668925642967224,241.480316162109,0.863974869251251,70.4122314453125,-0.0780152678489685,0.0556494928896427,-43.1715316772461,30.7949180603027,73.9664459228516,0.205211356282234,-23.8899536132812,18.4900703430176,0.22178241610527,2.78627157211304,0.323438435792923,430.644470214844,6.27594041824341
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,3.70386147499084,0.88238126039505,24.2238941192627,0.805922091007233,0.194077923893929,290.381866455078,-0.134770169854164,69.9282379150391,0.559642493724823,220.453628540039,-0.036811500787735,0.0285300072282553,-13.2635555267334,10.2796497344971,23.5432052612305,0.444196999073029,-4.77899312973022,19.3361053466797,0.117618732154369,1.94931948184967,0.192425072193146,317.930877685547,0.43570864200592
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,20.13623046875,0.774013519287109,38.2685508728027,0.344717353582382,0.655282616615295,235.388153076172,-1.27512359619141,447.455749511719,0.670790314674377,-212.067596435547,-0.0969970896840096,0.0431852340698242,-66.2338714599609,29.4887752532959,95.7226486206055,0.168365985155106,-45.2273979187012,15.8114490509033,0.225986480712891,4.39210271835327,0.214147239923477,528.530395507812,0.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.0843780040741,1.0,20.5987224578857,0.721471071243286,0.278528928756714,268.850830078125,-0.13309308886528,103.791725158691,0.34474989771843,165.059097290039,-0.031094329431653,0.0222117472440004,-11.5870695114136,8.27704238891602,19.8641128540039,0.265893131494522,-4.31783533096313,13.2812767028809,0.0,10.6012678146362,0.208365708589554,372.642547607422,0.471803069114685
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.44454622268677,1.0,16.0739650726318,0.488161414861679,0.511838614940643,137.505554199219,-0.198028191924095,144.174957275391,0.188867583870888,-6.66940498352051,-0.0465525686740875,0.0308095030486584,-13.1129503250122,8.67843627929688,21.7913875579834,0.337058454751968,-3.69366240501404,5.88603496551514,0.0,23.8549060821533,0.187653392553329,281.680511474609,0.920625567436218
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,14.1666631698608,0.78203946352005,71.3177185058594,0.78953105211258,0.210468962788582,493.503784179688,-0.390999883413315,131.555603027344,1.46675562858582,361.948181152344,-0.0518992058932781,0.0362597666680813,-32.4400863647461,22.6645069122314,55.1045951843262,0.211255982518196,-20.2769813537598,44.686279296875,0.21796053647995,7.08723735809326,0.13934063911438,488.821105957031,0.705514132976532
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,29.5394821166992,0.906212508678436,56.7974472045898,0.670065641403198,0.329934388399124,577.125671386719,-0.723609387874603,284.171569824219,1.46958243846893,292.9541015625,-0.0427680872380733,0.0398195907473564,-36.8360366821289,34.296501159668,71.1325378417969,0.162616550922394,-31.7267742156982,33.1565551757812,0.093787521123886,0.745612740516663,0.167861729860306,780.518310546875,0.786574721336365
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,4.38632202148438,0.780909657478333,25.7523441314697,0.438783258199692,0.561216711997986,167.55143737793,-0.885941982269287,214.303237915039,0.692667365074158,-46.7517929077148,-0.0995505079627037,0.0300818309187889,-38.0138282775879,11.4868879318237,49.5007171630859,0.237977474927902,-14.5157585144043,22.27565574646,0.219090312719345,4.94067239761353,0.221727967262268,298.194030761719,0.293150901794434
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,13.9411869049072,0.777282297611237,44.7818603515625,0.71386045217514,0.28613954782486,389.584899902344,-0.632234215736389,156.158889770508,1.5772967338562,233.426025390625,-0.0571143738925457,0.0468082204461098,-31.1698150634766,25.545295715332,56.7151107788086,0.151823908090591,-17.0107326507568,29.0601406097412,0.222717717289925,3.62332153320312,0.127113193273544,424.196990966797,0.455719351768494
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,7.38698720932007,1.0,40.1473083496094,0.357960045337677,0.642039954662323,236.603393554688,-1.01958870887756,424.373687744141,0.568456888198853,-187.770294189453,-0.081895463168621,0.0169080905616283,-54.1310272216797,11.1758594512939,65.306884765625,0.169446989893913,-35.779369354248,22.7326908111572,0.0,0.0,0.262456744909286,660.97705078125,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,5.7522611618042,0.960006713867188,25.6083087921143,0.597522974014282,0.402477025985718,263.141723632812,-0.25809508562088,177.245910644531,0.383171528577805,85.8958206176758,-0.0287505425512791,0.0296598095446825,-12.6613836288452,13.0618133544922,25.7231979370117,0.471282511949539,-5.57591676712036,13.5516910552979,0.0399932973086834,8.30048847198486,0.19353649020195,422.775085449219,4.09304094314575
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,13.4574298858643,0.768220901489258,7.23400020599365,0.23177906870842,0.768220901489258,82.206771850586,-0.354574292898178,272.470520019531,0.106978215277195,-190.263748168945,-0.0820790603756905,0.106978215277195,-29.1115779876709,37.9427452087402,67.0543212890625,0.345452934503555,-10.325216293335,3.24600005149841,0.23177906870842,18.1401920318604,1.0,272.470520019531,82.206771850586
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,13.886474609375,0.858360469341278,45.2835159301758,0.533083081245422,0.466916918754578,305.490844726562,-0.710994184017181,267.573394775391,0.811748266220093,37.9174766540527,-0.0653906613588333,0.0422849059104919,-37.4730491638184,24.2319679260254,61.7050170898438,0.24654084444046,-21.4744644165039,16.5984840393066,0.141639530658722,2.98401141166687,0.139135599136353,491.895690917969,1.99144291877747
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,5.894944190979,0.916699409484863,35.3391036987305,0.630985736846924,0.369014292955399,287.153472900391,-0.418930381536484,167.933654785156,0.716338336467743,119.219825744629,-0.0476227477192879,0.0284636504948139,-21.6724987030029,12.9534406661987,34.6259422302246,0.254872262477875,-9.86287593841553,19.2588977813721,0.0833005905151367,2.56224083900452,0.20617114007473,417.178100585938,0.194514125585556
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,13.2304639816284,0.736499905586243,54.372444152832,0.707048952579498,0.292951017618179,414.636627197266,-0.605815589427948,171.796051025391,1.46215999126434,242.840576171875,-0.0612051971256733,0.0384714677929878,-35.8927268981934,22.5609264373779,58.4536552429199,0.160077944397926,-21.0486679077148,33.1095542907715,0.263500064611435,3.2732458114624,0.130930811166763,431.907623291016,0.395289331674576
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,11.8900136947632,0.994302272796631,44.1222724914551,0.72990894317627,0.27009105682373,403.71337890625,-0.298301219940186,149.387634277344,0.80614560842514,254.325729370117,-0.0167690552771091,0.0388663224875927,-9.27498149871826,21.4970016479492,30.7719821929932,0.207017943263054,-5.13000154495239,22.3177261352539,0.00569771183654666,0.542649209499359,0.0632284507155418,549.949584960938,0.0
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,13.0160903930664,0.622411727905273,29.6115169525146,0.602916598320007,0.39708337187767,315.687591552734,-0.70283180475235,207.913146972656,1.06715369224548,107.774436950684,-0.0912983268499374,0.0474766492843628,-47.8038711547852,24.8588085174561,72.6626815795898,0.202075392007828,-25.0301418304443,15.9924840927124,0.377588272094727,7.15331315994263,0.165758773684502,325.895233154297,0.71937882900238
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,4.01128005981445,1.0,18.6351718902588,0.393170833587646,0.606829166412354,153.302124023438,-0.378241419792175,236.610137939453,0.245066478848457,-83.3079986572266,-0.0638893991708755,0.0263845212757587,-24.9112606048584,10.2876482009888,35.1989097595215,0.203294321894646,-9.71320533752441,6.88482809066772,0.0,9.14176559448242,0.203030183911324,389.912261962891,1.40470564365387
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,29.2667465209961,0.864973783493042,44.9873085021973,0.588371455669403,0.411628544330597,493.357299804688,-0.913254916667938,345.156036376953,1.30538356304169,148.201278686523,-0.0686184242367744,0.0416250228881836,-57.537467956543,34.9031372070312,92.4406051635742,0.149744272232056,-48.2459335327148,26.2666912078857,0.135026216506958,1.04907846450806,0.188470810651779,725.292053222656,2.66129183769226
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,11.1870431900024,0.78470492362976,33.5287590026855,0.428935587406158,0.571064412593842,254.607208251953,-0.94739282131195,338.971893310547,0.711601853370667,-84.3647003173828,-0.101976864039898,0.0317510515451431,-60.5313339233398,18.8467597961426,79.3780975341797,0.189888775348663,-35.9301338195801,13.9872417449951,0.2152950912714,3.07163977622986,0.179058328270912,465.784423828125,0.501171708106995
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,9.1311616897583,0.678394496440887,24.1187229156494,0.67937171459198,0.320628255605698,248.315643310547,-0.40502455830574,117.192115783691,0.858197093009949,131.123519897461,-0.0774731934070587,0.0683491080999374,-28.3170528411865,24.9821281433105,53.2991828918457,0.305978894233704,-10.3501024246216,11.3652772903442,0.321605503559113,6.35245656967163,0.172405213117599,247.958450317383,3.72242140769958
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,10.5968418121338,0.910150647163391,37.3391036987305,0.678954303264618,0.321045696735382,339.590270996094,-0.393028080463409,160.57633972168,0.831184148788452,179.013916015625,-0.0460443198680878,0.0423591323196888,-23.0298309326172,21.1866245269775,44.2164535522461,0.302229881286621,-11.5187520980835,19.1368980407715,0.0898493602871895,11.370062828064,0.0859557464718819,455.226959228516,0.0162191540002823
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,4.8010516166687,0.949845731258392,21.4583435058594,0.564565360546112,0.435434639453888,208.203063964844,-0.316340446472168,160.581619262695,0.410153090953827,47.6214408874512,-0.0517682917416096,0.0353012941777706,-19.0913543701172,13.0185766220093,32.1099319458008,0.415920585393906,-7.04059886932373,9.34165573120117,0.0501542687416077,7.69291973114014,0.176108047366142,350.28857421875,1.15751731395721
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,12.7316312789917,0.844368517398834,47.0398941040039,0.620621860027313,0.379378169775009,391.791595458984,-0.635792076587677,239.497161865234,1.04008746147156,152.294418334961,-0.0574605911970139,0.0319468416273594,-36.274227142334,20.1676826477051,56.4419097900391,0.191894248127937,-22.8995113372803,31.8441047668457,0.155631497502327,1.75970757007599,0.20893207192421,533.040344238281,1.34040892124176
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,6.31433057785034,0.69131988286972,21.8203449249268,0.631262958049774,0.368737071752548,222.258880615234,-0.402177006006241,129.827178955078,0.688510775566101,92.4317016601562,-0.0765115991234779,0.0509365685284138,-26.9386653900146,17.9340553283691,44.8727226257324,0.330432623624802,-9.48472881317139,11.6196556091309,0.30868011713028,11.4335708618164,0.268591731786728,243.404083251953,1.82451915740967
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,16.2931861877441,0.95343965291977,53.2410316467285,0.773636519908905,0.226363509893417,567.24658203125,-0.413177281618118,165.974502563477,1.412104845047,401.272094726562,-0.0200119316577911,0.0303065255284309,-14.6731700897217,22.2213840484619,36.8945541381836,0.174070820212364,-10.758677482605,39.9429664611816,0.0465603433549404,0.565136671066284,0.162064149975777,699.08203125,0.183481156826019
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,8.37270736694336,0.88934850692749,37.3662757873535,0.798618733882904,0.201381295919418,398.590057373047,-0.29290446639061,100.509269714355,1.16157245635986,298.080780029297,-0.0257528014481068,0.0336118154227734,-12.8532056808472,16.7756328582764,29.6288394927979,0.171136468648911,-6.41502666473389,29.151725769043,0.11065150052309,1.11392509937286,0.237855464220047,443.873229980469,0.493695437908173
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,25.7647552490234,0.787365913391113,77.724479675293,0.806131660938263,0.193868309259415,650.786254882812,-0.575050890445709,156.508972167969,2.39114236831665,494.277313232422,-0.0505071617662907,0.0395331345498562,-40.7741928100586,31.9149112701416,72.6891021728516,0.13060274720192,-32.9168128967285,55.077522277832,0.212634071707726,2.60731220245361,0.0881723538041115,635.636779785156,0.280063062906265
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,3.82783651351929,0.95179146528244,19.0383434295654,0.650595486164093,0.349404484033585,210.154907226562,-0.291249364614487,112.864402770996,0.542309939861298,97.290512084961,-0.0460689626634121,0.0366856642067432,-14.8811645507812,11.8501787185669,26.7313423156738,0.382344335317612,-4.80690336227417,12.641655921936,0.0482085272669792,1.67788457870483,0.249167785048485,307.447021484375,0.893302917480469
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,6.42479991912842,0.876371264457703,34.0294799804688,0.54573529958725,0.454264730215073,290.863342285156,-0.657389342784882,242.11181640625,0.789760947227478,48.7515296936035,-0.0578276328742504,0.0226175561547279,-30.8206920623779,12.0545959472656,42.8752861022949,0.251945078372955,-16.4266624450684,23.4725189208984,0.123628735542297,4.85037422180176,0.157146871089935,467.084106445312,0.296523451805115
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,20.3633689880371,0.825155258178711,67.0950698852539,0.43317511677742,0.566824913024902,360.410705566406,-1.18421971797943,471.610107421875,0.904996454715729,-111.199394226074,-0.074359692633152,0.0294158402830362,-61.8688125610352,24.4745903015137,86.3433990478516,0.148322567343712,-51.4761390686035,31.3809337615967,0.174844741821289,2.15004563331604,0.127829790115356,686.546325683594,0.430147975683212
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,15.5017032623291,0.731964707374573,33.7207221984863,0.607898116111755,0.392101883888245,310.163452148438,-0.603822648525238,200.059310913086,0.936141014099121,110.104148864746,-0.0678797960281372,0.059546984732151,-34.6338157653809,30.3822269439697,65.0160446166992,0.233461573719978,-17.6709613800049,14.2392768859863,0.26803532242775,8.51701068878174,0.195346176624298,373.465026855469,3.27441811561584
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,3.01229858398438,1.0,17.6543445587158,0.705698311328888,0.294301688671112,208.810012817383,-0.11554016917944,87.0813140869141,0.277050763368607,121.728698730469,-0.0171505082398653,0.0344059467315674,-5.0746865272522,10.1804218292236,15.2551078796387,0.157267838716507,-1.50155568122864,8.74565601348877,0.0,2.24542117118835,0.157976180315018,295.891326904297,3.38641929626465
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,29.3574848175049,0.926746308803558,46.6918601989746,0.780866503715515,0.219133526086807,610.238525390625,-0.418194144964218,171.250427246094,1.49020457267761,438.988098144531,-0.0204320382326841,0.0480698943138123,-15.9674129486084,37.566089630127,53.533504486084,0.161730065941811,-12.4783563613892,35.9321403503418,0.0732536613941193,2.06343817710876,0.154849767684937,724.242004394531,4.11165952682495
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,6.9392786026001,0.761960685253143,25.0,0.230020895600319,0.769979119300842,106.925415039062,-0.784656941890717,357.925445556641,0.234405711293221,-251.000030517578,-0.128369942307472,0.0321134552359581,-59.6728782653809,14.9279670715332,74.6008453369141,0.25131094455719,-27.7389888763428,3.0,0.238039314746857,13.900426864624,0.15365169942379,354.198089599609,7.10807609558105
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,8.16479015350342,0.824328422546387,34.546272277832,0.694821000099182,0.305178970098495,326.551116943359,-0.36817792057991,143.427642822266,0.838254809379578,183.123474121094,-0.0485448092222214,0.0369648188352585,-22.8150291442871,17.3726806640625,40.1877098083496,0.268659442663193,-10.7225790023804,25.1937255859375,0.175671592354774,8.14843845367432,0.251579195261002,387.416839599609,2.07289862632751
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,,,47.9558944702148,,,,,,,,,,,,,,,36.5841064453125,,,,,
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,5.04134225845337,0.997727632522583,39.0407562255859,0.225954920053482,0.77404510974884,131.338104248047,-0.928875923156738,449.919921875,0.271152257919312,-318.581817626953,-0.113492585718632,0.0149213541299105,-65.9684753417969,8.67315673828125,74.6416320800781,0.13970097899437,-38.3447074890137,9.9192419052124,0.0022723872680217,8.45933437347412,0.191200703382492,579.937194824219,0.252546161413193
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,6.83479976654053,0.788431525230408,30.6511726379395,0.37979856133461,0.620201408863068,173.931686401367,-0.738006711006165,284.026062011719,0.451940089464188,-110.094360351562,-0.0831534266471863,0.0325892977416515,-38.0807571411133,14.9245204925537,53.0052757263184,0.229636758565903,-17.4393768310547,11.8088283538818,0.211568489670753,7.62540006637573,0.277622014284134,361.068328857422,0.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,3.62123489379883,0.854649543762207,18.0299301147461,0.793635666370392,0.206364348530769,261.393768310547,-0.0916916728019714,67.9686584472656,0.352627694606781,193.425109863281,-0.0466240383684635,0.033381711691618,-15.3562068939209,10.9946813583374,26.350887298584,0.673323392868042,-5.05775737762451,11.8900699615479,0.145350441336632,32.2339935302734,0.298523545265198,281.489440917969,9.42571640014648
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,12.4120225906372,0.730578780174255,43.660514831543,0.546289443969727,0.453710556030273,281.018859863281,-0.71465140581131,233.395004272461,0.86047488451004,47.6238708496094,-0.0712304338812828,0.0469047911465168,-36.6419219970703,24.128475189209,60.7703971862793,0.238341644406319,-18.8491134643555,17.3814830780029,0.269421190023422,2.7625937461853,0.134508371353149,375.819854736328,3.2195999622345
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,11.8691816329956,0.907871842384338,49.8462753295898,0.542585492134094,0.457414507865906,344.929870605469,-0.833562791347504,290.785369873047,0.988772928714752,54.1444969177246,-0.0616551972925663,0.0293694324791431,-39.1951446533203,18.6705951690674,57.8657417297363,0.186596125364304,-24.9169502258301,28.4317264556885,0.0921281576156616,1.43479239940643,0.155044466257095,577.14794921875,0.258424788713455
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,20.661319732666,0.827150702476501,57.3654823303223,0.68002986907959,0.31997013092041,449.319030761719,-0.826613128185272,211.415222167969,1.75679409503937,237.903793334961,-0.054434958845377,0.0473265051841736,-35.967041015625,31.27024269104,67.2372817993164,0.137586772441864,-23.7646579742432,30.506519317627,0.172849297523499,1.66136562824249,0.114425502717495,546.526794433594,0.0215911660343409
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,12.0545682907104,0.902953863143921,48.8646545410156,0.634990572929382,0.36500945687294,360.247314453125,-0.614065706729889,207.079727172852,1.0682624578476,153.167587280273,-0.052335012704134,0.0374528355896473,-29.691068649292,21.2480068206787,50.9390754699707,0.229582443833351,-16.8445472717285,25.7773475646973,0.0970461145043373,2.88990545272827,0.125223264098167,512.270141601562,1.77015471458435
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,8.4033088684082,0.692185163497925,22.9043788909912,0.298612684011459,0.701387345790863,124.425102233887,-1.02437949180603,292.252105712891,0.436125218868256,-167.827011108398,-0.125451251864433,0.0484006106853485,-52.2726821899414,20.1674308776855,72.4401092529297,0.223513722419739,-21.780834197998,6.15762090682983,0.307814866304398,8.3768892288208,0.213192000985146,288.417785644531,1.96444809436798
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,5.53060817718506,0.80561488866806,33.3183441162109,0.476125359535217,0.523874640464783,215.09228515625,-0.633404552936554,236.663269042969,0.575672030448914,-21.5709934234619,-0.0784631669521332,0.0270997863262892,-35.4461708068848,12.2424793243408,47.6886520385742,0.230439200997353,-16.0130062103271,16.1816558837891,0.194385096430779,7.92767715454102,0.273214757442474,363.941009521484,0.0
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,16.4495983123779,0.867160439491272,57.234203338623,0.648602426052094,0.351397573947906,457.797180175781,-0.51949554681778,248.02375793457,0.9588742852211,209.773406982422,-0.0371417887508869,0.0330191776156425,-26.2154502868652,23.305627822876,49.5210762023926,0.243584915995598,-18.5034141540527,30.6097965240479,0.132839575409889,6.18088674545288,0.147323623299599,612.059997558594,3.19065928459167
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,26.243371963501,0.904416024684906,64.6894836425781,0.502608954906464,0.497391045093536,436.890167236328,-1.26551425457001,432.3544921875,1.2787903547287,4.53565788269043,-0.0648544728755951,0.034732460975647,-56.3744049072266,30.1910076141357,86.565414428711,0.140498638153076,-49.0031509399414,25.6525192260742,0.0955839529633522,2.20468425750732,0.0862621292471886,786.158813476562,0.721335530281067
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,13.8307828903198,0.933682918548584,47.1046524047852,0.686663091182709,0.313336908817291,401.985565185547,-0.528990864753723,183.433364868164,1.15925848484039,218.552200317383,-0.0442589819431305,0.0403564758598804,-25.9100475311279,23.6254463195801,49.5354919433594,0.226943075656891,-15.1682319641113,25.7773475646973,0.0663170740008354,2.32024598121643,0.125015407800674,546.595642089844,0.71075838804245
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,4.42124223709106,0.887640833854675,29.2503089904785,0.544997334480286,0.455002635717392,231.359115600586,-0.374686181545258,193.155090332031,0.448795139789581,38.2040328979492,-0.058208666741848,0.0245335176587105,-24.7104053497314,10.4148273468018,35.1252326965332,0.435182571411133,-10.4899187088013,14.6316909790039,0.112359188497066,15.0581092834473,0.26457804441452,376.816131591797,3.46498107910156
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,8.8268871307373,0.867183804512024,33.6631011962891,0.695402085781097,0.304597944021225,367.670043945312,-0.439960151910782,161.04573059082,1.00443613529205,206.624313354492,-0.0434247963130474,0.0315764285624027,-22.9593753814697,16.6949577331543,39.6543312072754,0.216043516993523,-12.1389837265015,21.0528984069824,0.132816225290298,1.17516076564789,0.203545659780502,458.493743896484,0.422481626272202
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,8.58044338226318,0.767952799797058,22.3223781585693,0.413976699113846,0.586023330688477,179.928665161133,-0.497576087713242,254.706115722656,0.351496070623398,-74.7774505615234,-0.0921981260180473,0.0454214289784431,-40.0725135803223,19.7417316436768,59.8142471313477,0.420676082372665,-17.4169082641602,6.51962089538574,0.232047185301781,11.7647304534912,0.256668001413345,333.778991699219,2.92418122291565
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,3.87255811691284,0.992421746253967,20.7483081817627,0.740729689598083,0.259270310401917,276.364044189453,-0.154989928007126,96.7329788208008,0.442802906036377,179.631057739258,-0.0375853888690472,0.0278198234736919,-14.0229969024658,10.3794937133789,24.4024906158447,0.584441304206848,-5.23193836212158,17.2716903686523,0.00757827935740352,1.65246880054474,0.10148011893034,370.269592285156,0.0574454292654991
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,6.15204954147339,0.759451448917389,26.4271373748779,0.481345683336258,0.51865428686142,203.184722900391,-0.631043910980225,218.933364868164,0.585650742053986,-15.7486400604248,-0.0811558961868286,0.0345264449715614,-34.2573738098145,14.5742378234863,48.8316116333008,0.273010402917862,-14.4606580734253,13.1328630447388,0.240548580884933,1.72605586051941,0.236988395452499,320.578186035156,0.491895735263824
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,13.4054412841797,0.797913491725922,34.6278953552246,0.787605583667755,0.212394446134567,429.801818847656,-0.297463864088058,115.905120849609,1.10306179523468,313.896697998047,-0.0419274233281612,0.0450155101716518,-22.8800849914551,24.5652751922607,47.4453620910645,0.240300014615059,-12.4858207702637,21.5501041412354,0.202086493372917,1.30710315704346,0.202323764562607,435.426940917969,2.06155037879944
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,12.5600137710571,0.95476919412613,41.3974800109863,0.593082070350647,0.406917929649353,369.900207519531,-0.490736246109009,253.791229248047,0.715247094631195,116.108985900879,-0.0252286233007908,0.0322887003421783,-15.7348766326904,20.1381855010986,35.8730621337891,0.231572359800339,-9.81370830535889,21.522518157959,0.0452307835221291,5.48037672042847,0.17748561501503,595.481384277344,0.435371309518814
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,5.30093383789062,0.956146478652954,25.6083087921143,0.770531535148621,0.229468435049057,272.720611572266,-0.169154614210129,81.2176666259766,0.56800389289856,191.502944946289,-0.0251380819827318,0.0423152893781662,-8.89732933044434,14.9770002365112,23.8743305206299,0.443858057260513,-3.14910531044006,13.5516910552979,0.0438534989953041,6.88931226730347,0.160715565085411,338.416839599609,3.74023604393005
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,55.5700531005859,0.849927246570587,84.169303894043,0.779222011566162,0.220777988433838,832.154418945312,-0.440289586782455,235.775405883789,1.55397439002991,596.379028320312,-0.0305007211863995,0.0487253963947296,-32.5726280212402,52.0353050231934,84.6079330444336,0.158144548535347,-34.7852821350098,48.7886924743652,0.150072768330574,9.83174514770508,0.144716680049896,907.662658691406,11.6782360076904
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.53356218338013,0.805465161800385,22.059965133667,0.4298095703125,0.5701904296875,158.021713256836,-0.619597315788269,209.633483886719,0.467052459716797,-51.6117630004883,-0.102692969143391,0.0483357645571232,-37.7556037902832,17.7708950042725,55.526496887207,0.3162781894207,-13.8810434341431,13.262035369873,0.194534838199615,11.7994890213013,0.262807488441467,296.133453369141,0.369884043931961
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,7.82902669906616,0.777132153511047,24.8467578887939,0.497928619384766,0.502071380615234,232.565948486328,-0.631226360797882,234.500915527344,0.626017868518829,-1.9349592924118,-0.0901618376374245,0.0358880311250687,-42.1116065979004,16.7621116638184,58.8737144470215,0.274989813566208,-19.6689357757568,10.2732419967651,0.222867846488953,2.38857626914978,0.234850436449051,362.972686767578,0.753344416618347
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,10.6021699905396,0.944110929965973,54.3294105529785,0.766911089420319,0.233088880777359,497.472534179688,-0.360096782445908,151.197860717773,1.18479359149933,346.274688720703,-0.0319782681763172,0.0251968707889318,-20.7433547973633,16.3444633483887,37.087818145752,0.192325428128242,-13.4556007385254,34.9685897827148,0.0558890849351883,0.684651255607605,0.108553983271122,612.416809082031,0.204832583665848
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,7.13652801513672,0.512513279914856,13.5111722946167,0.462079167366028,0.537920832633972,144.780456542969,-0.508358836174011,168.543472290039,0.436685115098953,-23.7630157470703,-0.117281094193459,0.0726942121982574,-36.7469749450684,22.7768363952637,59.523811340332,0.363418102264404,-11.5137071609497,5.69282817840576,0.487486749887466,12.8647203445435,0.232274770736694,160.582672119141,9.5008897781372
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,7.8236985206604,0.963168561458588,38.5442733764648,0.776711523532867,0.22328844666481,402.704925537109,-0.202910795807838,115.769309997559,0.705827653408051,286.935607910156,-0.0175130181014538,0.0291043408215046,-9.08004856109619,15.0898504257202,24.1698989868164,0.380395710468292,-4.70777130126953,22.9137268066406,0.0368314422667027,4.13829708099365,0.0838930830359459,499.378082275391,0.538218200206757
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,12.6222343444824,0.8747199177742,37.7413101196289,0.479729801416397,0.520270168781281,280.214294433594,-0.9536572098732,303.894287109375,0.879346549510956,-23.6799831390381,-0.0806966200470924,0.0369955152273178,-47.1355857849121,21.6093978881836,68.744987487793,0.170876055955887,-27.532299041748,21.1786918640137,0.125280112028122,1.98288989067078,0.227331206202507,510.931396484375,0.0
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,13.2449617385864,0.935027062892914,49.6666526794434,0.665125250816345,0.334874749183655,395.784484863281,-0.647335112094879,199.26806640625,1.28573131561279,196.516418457031,-0.0475914478302002,0.0374058932065964,-28.3194122314453,22.258472442627,50.5778846740723,0.176680400967598,-16.8515396118164,29.6093463897705,0.0649729073047638,0.724558651447296,0.109845764935017,556.390258789062,0.0
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,11.5785751342773,0.90258777141571,47.3546867370605,0.533072590827942,0.466927409172058,319.612609863281,-0.767459630966187,279.954162597656,0.87617838382721,39.6584587097168,-0.0560654141008854,0.0322092063724995,-33.6149597167969,19.3115692138672,52.9265289306641,0.225677773356438,-20.154411315918,21.2053127288818,0.0974122434854507,3.30992913246155,0.1844652146101,541.16162109375,0.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,7.72012710571289,0.9130859375,42.8598594665527,0.700035214424133,0.299964755773544,351.178436279297,-0.423603028059006,150.479797363281,0.98857295513153,200.698654174805,-0.0505301393568516,0.0306766927242279,-25.3488616943359,15.3892164230347,40.7380752563477,0.260415077209473,-12.7164649963379,27.1381397247314,0.0869140326976776,3.54500365257263,0.162676706910133,458.057098388672,0.0
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,4.89919137954712,0.85963237285614,37.2787246704102,0.468022853136063,0.531977117061615,241.070663452148,-0.607733011245728,274.012451171875,0.534671306610107,-32.9417762756348,-0.0771234109997749,0.0184658691287041,-39.724967956543,9.5114574432373,49.2364234924316,0.244082674384117,-20.4616603851318,16.7612762451172,0.140367612242699,8.56387519836426,0.193198636174202,442.782135009766,0.145820081233978
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.86250948905945,1.0,36.1939659118652,0.207333296537399,0.792666733264923,98.7177734375,-0.911762535572052,377.4130859375,0.238484501838684,-278.6953125,-0.11204544454813,0.0126268286257982,-53.3482933044434,6.01202249526978,59.3603172302246,0.143333062529564,-25.4007682800293,8.40603542327881,0.0,9.07792949676514,0.199757322669029,476.130859375,0.0
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,13.260498046875,0.9481720328331,46.1138954162598,0.625291585922241,0.374708384275436,355.616088867188,-0.43474355340004,213.104293823242,0.725474774837494,142.511779785156,-0.0343540832400322,0.040997963398695,-19.5378665924072,23.3163757324219,42.8542442321777,0.258827358484268,-11.1115827560425,24.8361053466797,0.0518279746174812,7.6290979385376,0.142039716243744,539.244750976562,1.81012058258057
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,8.30312728881836,0.833070695400238,17.7207584381104,0.431073606014252,0.568926393985748,154.243881225586,-0.674125194549561,203.569442749023,0.510782420635223,-49.3255577087402,-0.098071128129959,0.0648527890443802,-35.0911560058594,23.2051906585693,58.2963485717773,0.23834852874279,-12.5560836791992,11.1192417144775,0.166929304599762,7.2235221862793,0.159442588686943,298.083801269531,5.27668619155884
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,,,153.224227905273,,,,,,,,,,,,,,,110.647766113281,,,,,
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,12.8493680953979,0.768281161785126,38.5234794616699,0.729226291179657,0.270773738622665,419.263641357422,-0.447882205247879,155.679504394531,1.2062007188797,263.584136962891,-0.0561999455094337,0.0388715602457523,-32.3117713928223,22.3489379882812,54.6607093811035,0.188477098941803,-18.5774307250977,25.6525192260742,0.231718853116035,1.21844840049744,0.188497796654701,441.717987060547,2.50754451751709
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,11.8873119354248,0.705164909362793,28.6815166473389,0.66524475812912,0.334755212068558,303.962219238281,-0.552239239215851,152.955642700195,1.09744143486023,151.006576538086,-0.0814252123236656,0.0569386817514896,-37.2046318054199,26.016300201416,63.2209320068359,0.190349236130714,-16.9994602203369,15.7584838867188,0.294835090637207,3.21237993240356,0.114171490073204,322.202423095703,2.75049519538879
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,5.79736518859863,0.821534812450409,21.2015151977539,0.785148739814758,0.214851260185242,251.763305664062,-0.231554225087166,68.8935241699219,0.846187829971313,182.869781494141,-0.048742238432169,0.0563831962645054,-15.6295318603516,18.0796566009521,33.7091903686523,0.257808536291122,-5.01171636581421,13.7784843444824,0.178465157747269,9.53691864013672,0.175761759281158,263.430755615234,3.79489302635193
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,12.277907371521,0.864057242870331,57.5622406005859,0.604092478752136,0.395907521247864,406.098480224609,-0.715342819690704,266.147064208984,1.09150040149689,139.951385498047,-0.0486409664154053,0.0271686781197786,-32.698673248291,18.2640228271484,50.9626960754395,0.171502381563187,-21.9815368652344,30.5937614440918,0.13594277203083,2.45186495780945,0.147920623421669,580.858642578125,0.027911426499486
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,2.49706029891968,0.927456796169281,8.96679306030273,0.188949048519135,0.811050951480865,53.8984069824219,-0.292296975851059,231.355255126953,0.0680958852171898,-177.456848144531,-0.0974323302507401,0.0306878555566072,-27.7929286956787,8.75382328033447,36.5467529296875,0.333333343267441,-7.92803478240967,2.35320711135864,0.0725431963801384,22.7199974060059,0.712559044361115,264.560455322266,14.745135307312
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,6.44742822647095,0.987428307533264,39.5343437194824,0.307616472244263,0.692383527755737,197.765609741211,-0.748331427574158,445.131042480469,0.332473367452621,-247.365432739258,-0.0852377712726593,0.0155992656946182,-54.7990760803223,10.0287160873413,64.8277969360352,0.142608597874641,-35.2301445007324,11.2656564712524,0.0125716989859939,7.17306900024414,0.212239563465118,634.814392089844,1.7153844833374
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,4.62907886505127,0.765505313873291,30.4027576446533,0.429816454648972,0.570183575153351,177.800796508789,-0.56438410282135,235.865997314453,0.425444722175598,-58.0652046203613,-0.0649041756987572,0.0270516201853752,-26.8487033843994,11.1903562545776,38.0390586853027,0.275543302297592,-11.1064167022705,14.7172422409058,0.234494686126709,14.0307235717773,0.261026412248611,316.664123535156,1.77312862873077
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.591455161571503,0.997613489627838,10.7067928314209,0.108986109495163,0.891013860702515,25.8515777587891,-0.283780157566071,211.349075317383,0.0347111262381077,-185.497497558594,-0.093928575515747,0.010512113571167,-22.2799205780029,2.49348020553589,24.7733993530273,0.406662255525589,-5.28481149673462,4.09320688247681,0.00238648476079106,26.8186893463135,0.706184029579163,236.634582519531,0.399753630161285
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,8.3849630355835,0.921948313713074,32.4286880493164,0.711216747760773,0.288783252239227,348.081359863281,-0.419317096471786,141.335342407227,1.03269612789154,206.746017456055,-0.0407211966812611,0.0350060872733593,-19.9296340942383,17.1325626373291,37.0621948242188,0.18077327311039,-9.75389575958252,22.5313129425049,0.0780516937375069,2.13500928878784,0.120288386940956,451.216918945312,0.0
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,10.3450136184692,0.932271003723145,46.3058967590332,0.545855581760406,0.454144448041916,312.839569091797,-0.663280844688416,260.278289794922,0.797225534915924,52.5612754821777,-0.0587155781686306,0.0314951129257679,-33.6509475708008,18.0504131317139,51.701358795166,0.238722547888756,-19.2859592437744,21.490104675293,0.0677289888262749,4.71139335632324,0.190260201692581,534.301147460938,0.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,4.03165006637573,0.935451805591583,40.3363456726074,0.30079710483551,0.69920289516449,151.557830810547,-0.883903086185455,352.296142578125,0.380255162715912,-200.738327026367,-0.109131008386612,0.0158808398991823,-54.9860916137695,8.00162410736084,62.9877166748047,0.291356205940247,-27.7049617767334,13.1816558837891,0.0645481944084167,9.47573852539062,0.181461408734322,471.331115722656,0.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,3.90044093132019,1.0,20.7483081817627,0.55860048532486,0.441399484872818,230.336135864258,-0.26386547088623,182.008895874023,0.333927392959595,48.3272514343262,-0.0324093624949455,0.0229399353265762,-13.3638401031494,9.45916843414307,22.8230075836182,0.584441304206848,-5.5105128288269,17.2716903686523,0.0,0.0,0.10148011893034,412.345031738281,0.24893020093441
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.26308584213257,0.933968782424927,31.977481842041,0.79591453075409,0.204085454344749,358.326141357422,-0.166076749563217,91.8806533813477,0.647684097290039,266.445465087891,-0.0232429038733244,0.0259666759520769,-10.4641132354736,11.6903743743896,22.1544876098633,0.328635334968567,-4.71101474761963,23.8025188446045,0.066031239926815,7.44989252090454,0.320891827344894,420.479064941406,1.14035248756409
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,19.816722869873,0.866361618041992,55.7582054138184,0.793153762817383,0.206846207380295,543.54296875,-0.43297353386879,141.75032043457,1.66024112701416,401.792663574219,-0.0397164411842823,0.0421967357397079,-27.2174110412598,28.9171409606934,56.1345520019531,0.166146785020828,-18.6519088745117,37.3157958984375,0.13363841176033,1.38164818286896,0.113800436258316,593.711791992188,1.94690537452698
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,14.4974317550659,0.898120939731598,55.8426170349121,0.70135486125946,0.298645168542862,483.273040771484,-0.493268549442291,205.783355712891,1.15841925144196,277.489685058594,-0.0541654415428638,0.0305338483303785,-37.3230438232422,21.0395431518555,58.3625869750977,0.177692741155624,-25.7176818847656,34.2953834533691,0.10187903791666,5.54629421234131,0.101528771221638,618.856018066406,1.50387620925903
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,24.3237323760986,0.923485934734344,56.8846168518066,0.630757212638855,0.369242817163467,499.745788574219,-0.661743581295013,292.549224853516,1.13042020797729,207.196533203125,-0.0393115095794201,0.0387486331164837,-31.1463108062744,30.7003479003906,61.8466606140137,0.18944451212883,-24.6770668029785,38.5493812561035,0.0765140652656555,0.582677781581879,0.170791789889336,731.673278808594,5.23680830001831
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,11.0302600860596,0.85504823923111,48.0286865234375,0.684840738773346,0.315159231424332,413.724426269531,-0.55169266462326,190.393280029297,1.19882774353027,223.331146240234,-0.049948513507843,0.0302233509719372,-30.1747817993164,18.2584609985352,48.4332427978516,0.176204532384872,-18.2291202545166,32.8733139038086,0.14495176076889,0.0602172613143921,0.180602863430977,516.5498046875,1.56192195415497
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,19.1481227874756,0.859252512454987,49.6386871337891,0.561542153358459,0.438457816839218,427.150268554688,-0.924770653247833,333.523254394531,1.18437325954437,93.6270141601562,-0.0635992735624313,0.0330924987792969,-48.3782844543457,25.1725902557373,73.5508728027344,0.180640920996666,-36.8000831604004,27.8533115386963,0.140747457742691,3.39019131660461,0.149669989943504,653.610656738281,0.0564830303192139
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,13.0741205215454,0.98859691619873,48.3558616638184,0.706111013889313,0.293888986110687,457.768310546875,-0.331303209066391,190.526794433594,0.796004116535187,267.241516113281,-0.0192727204412222,0.031107634305954,-12.4944105148315,20.1669273376465,32.6613388061523,0.270503222942352,-8.10006523132324,28.1041393280029,0.0114030791446567,1.47389078140259,0.0564989633858204,640.902526855469,1.04614353179932
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,20.2836360931396,0.944547414779663,75.2233734130859,0.741443395614624,0.258556604385376,590.78759765625,-0.552686095237732,206.019805908203,1.58489656448364,384.767791748047,-0.0249535273760557,0.0319476649165154,-19.8831558227539,25.4561347961426,45.3392906188965,0.145988583564758,-15.8430452346802,41.0926246643066,0.055452611297369,0.399128586053848,0.137307420372963,752.622375488281,0.0
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,7.83173656463623,0.920887887477875,39.4378967285156,0.752924203872681,0.247075796127319,367.714324951172,-0.299607634544373,120.667282104492,0.913006544113159,247.047058105469,-0.0355421863496304,0.0328351818025112,-17.3581504821777,16.0361003875732,33.3942489624023,0.256897121667862,-8.47740173339844,30.7661056518555,0.0791121274232864,4.55063819885254,0.245280534029007,449.744720458984,0.27024182677269
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,13.0711717605591,,,,,,,,,,,,,,,7.24682807922363,,,,,
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,3.91294288635254,0.945779144763947,36.995964050293,0.222409620881081,0.777590394020081,107.972381591797,-1.06884968280792,377.493957519531,0.305716812610626,-269.521575927734,-0.120825208723545,0.0166029501706362,-58.6565704345703,8.06017303466797,66.7167434692383,0.266569197177887,-28.4757919311523,10.3220348358154,0.0542208701372147,4.90416574478149,0.166993767023087,459.143920898438,1.32343566417694
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,3.52764582633972,0.876499950885773,25.9771022796631,0.750743985176086,0.249256014823914,288.937438964844,-0.148542150855064,95.9307022094727,0.447399944067001,193.006744384766,-0.0417492911219597,0.0238155741244555,-16.0679721832275,9.16585540771484,25.2338275909424,0.49388512969017,-6.18405055999756,16.2628974914551,0.123500026762486,23.4749660491943,0.261582762002945,337.3369140625,0.641661167144775
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,6.27702903747559,0.878753125667572,20.2231369018555,0.73722779750824,0.26277220249176,261.294464111328,-0.208928018808365,93.1339340209961,0.586163759231567,168.160537719727,-0.0445856265723705,0.0499685890972614,-15.8024129867554,17.7102870941162,33.5126991271973,0.438508450984955,-5.60082387924194,11.0948629379272,0.121246881783009,9.4161205291748,0.156082570552826,311.455078125,3.55645203590393
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,7.96658611297607,0.825704991817474,39.8202743530273,0.691313922405243,0.308686077594757,319.8330078125,-0.512315213680267,142.812103271484,1.14734899997711,177.020904541016,-0.0577789358794689,0.0372199937701225,-26.731143951416,17.2196483612061,43.9507904052734,0.209964796900749,-12.3670330047607,35.5477256774902,0.174295037984848,4.04218196868896,0.224417462944984,382.008361816406,0.296706736087799
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,52.1822700500488,0.907542049884796,111.224098205566,0.647484719753265,0.352515280246735,744.616088867188,-1.21223616600037,405.397277832031,2.22658252716064,339.218780517578,-0.0495709776878357,0.0394563786685467,-57.0072860717773,45.3753623962402,102.38264465332,0.0869698524475098,-65.5591354370117,65.89990234375,0.0924579799175262,0.414958745241165,0.0857325345277786,1043.68542480469,0.0517126470804214
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,6.79614782333374,0.500431180000305,24.7395153045654,0.618087828159332,0.381912171840668,226.199661254883,-0.596354305744171,139.767196655273,0.965141654014587,86.4324722290039,-0.115049168467522,0.0507433712482452,-42.1041831970215,18.5703907012939,60.6745758056641,0.218828082084656,-15.4087352752686,21.8544845581055,0.499568819999695,5.63370561599731,0.176452904939651,183.141220092773,0.527174532413483
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,,,40.3363456726074,,,,,,,,,,,,,,,13.1816558837891,,,,,
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,6.92883729934692,0.757273375988007,22.4095516204834,0.666664004325867,0.333335995674133,228.447845458984,-0.282153964042664,114.225296020508,0.564301192760468,114.222549438477,-0.0555273480713367,0.0590065494179726,-19.0277309417725,20.2199592590332,39.2476921081543,0.423157691955566,-6.52029275894165,8.97244930267334,0.242726609110832,14.2684440612793,0.257407873868942,259.497253417969,8.78074836730957
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,18.7402191162109,0.935540020465851,64.0433731079102,0.772369027137756,0.227630972862244,579.612121582031,-0.404436677694321,170.822052001953,1.37228417396545,408.7900390625,-0.0212292056530714,0.0332774072885513,-15.9311218261719,24.9725036621094,40.9036254882812,0.18924942612648,-11.9552574157715,46.012622833252,0.0644599944353104,0.0,0.200254559516907,702.061157226562,3.17405891418457
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,3.4253466129303,0.95507562160492,27.8490676879883,0.88523668050766,0.114763289690018,309.332611083984,-0.0765385329723358,40.1022987365723,0.590386688709259,269.230316162109,-0.0184313785284758,0.0280525255948305,-6.44056701660156,9.80253124237061,16.2430973052979,0.487777382135391,-2.25055885314941,20.110933303833,0.0449243783950806,7.65720081329346,0.178148671984673,333.736755371094,2.77841448783875
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,4.29196548461914,0.555730998516083,10.8175859451294,0.246664300560951,0.75333571434021,70.2232360839844,-0.646868526935577,214.468292236328,0.211803808808327,-144.245056152344,-0.14242148399353,0.0529550202190876,-40.5461883544922,15.0758457183838,55.6220359802246,0.382776528596878,-11.5431566238403,3.98441410064697,0.444268971681595,13.026743888855,0.354477733373642,158.2119140625,8.27170276641846
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,15.1066255569458,0.745579361915588,46.019100189209,0.391462385654449,0.608537614345551,232.309844970703,-1.46816670894623,361.131225585938,0.944447755813599,-128.821365356445,-0.102002359926701,0.0428955554962158,-60.5323905944824,25.4559841156006,85.9883728027344,0.145358383655548,-35.9224052429199,24.424898147583,0.254420667886734,5.74168300628662,0.125199198722839,442.457397460938,0.0
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,16.381649017334,0.830950915813446,57.2810325622559,0.737007439136505,0.262992560863495,494.890563964844,-0.461543053388596,176.595962524414,1.29342317581177,318.294616699219,-0.0367086231708527,0.0363314710557461,-24.6493453979492,24.3960933685303,49.0454406738281,0.181520789861679,-16.5517044067383,43.5449676513672,0.169049084186554,1.88686966896057,0.13701120018959,557.972351074219,2.47470498085022
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.01294708251953,1.0,9.21358585357666,0.385452479124069,0.614547491073608,110.907089233398,-0.169885560870171,176.825103759766,0.10655452311039,-65.9180068969727,-0.0628566592931747,0.0363927260041237,-18.0858840942383,10.4713592529297,28.557243347168,0.398324877023697,-5.20389080047607,3.0264139175415,0.0,28.8183193206787,0.589040040969849,287.732177734375,23.1741695404053
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,1.0,43.7599983215332,0.0,1.0,0.0,-1.80262756347656,485.162445068359,0.0,-485.162445068359,-0.150055900216103,0.0,-72.8014831542969,0.0,72.8014831542969,0.0877137333154678,-35.3205451965332,5.03999996185303,0.0,3.46251368522644,0.126115366816521,485.162445068359,0.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,11.5961637496948,0.967028737068176,52.2554092407227,0.604230761528015,0.395769238471985,479.384307861328,-0.396187365055084,313.995208740234,0.60486912727356,165.389114379883,-0.0291596688330173,0.0184226613491774,-23.1346855163574,14.6161623001099,37.750846862793,0.28009632229805,-18.354585647583,37.95458984375,0.0329712852835655,4.00436639785767,0.235120132565498,767.220764160156,2.78907752037048
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.73462104797363,0.836742997169495,15.7383441925049,0.726812422275543,0.273187577724457,265.103942871094,-0.193190559744835,99.6448287963867,0.513981342315674,165.459121704102,-0.0492675602436066,0.0355875007808208,-17.9702816009521,12.9804983139038,30.9507808685303,0.441959112882614,-6.55463838577271,11.6196556091309,0.163257017731667,4.36751317977905,0.403482526540756,305.200988769531,3.40064716339111
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,5.73666524887085,0.516342282295227,9.12475776672363,0.754621744155884,0.245378240942955,200.65087890625,-0.193056151270866,65.2450790405273,0.593713521957397,135.405792236328,-0.0965280756354332,0.0811401978135109,-25.6664237976074,21.5748500823975,47.2412757873535,0.5,-6.82459831237793,6.559241771698,0.483657717704773,17.9701633453369,0.266700953245163,137.293319702148,9.73495292663574
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,23.7415237426758,0.793022572994232,46.9614791870117,0.499844968318939,0.500155031681061,420.632507324219,-0.990173935890198,420.893432617188,0.9895601272583,-0.260907620191574,-0.0580328404903412,0.0335253700613976,-48.8361434936523,28.2124691009521,77.0486068725586,0.165490463376045,-41.0968818664551,23.8005199432373,0.206977441906929,4.00603342056274,0.147938370704651,667.349060058594,0.279147744178772
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,9.81872844696045,0.85678118467331,41.7934455871582,0.783012807369232,0.216987207531929,415.085968017578,-0.352484405040741,115.027931213379,1.2719634771347,300.058044433594,-0.0335809141397476,0.0349395126104355,-17.8017101287842,18.5219211578369,36.3236312866211,0.172782838344574,-9.43693351745605,32.5665550231934,0.143218785524368,0.213732734322548,0.176959216594696,454.191619873047,0.656685173511505
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,12.2036666870117,0.856006264686584,46.9826545715332,0.664023399353027,0.33597657084465,393.060607910156,-0.523850798606873,198.877243041992,1.0353376865387,194.183349609375,-0.0578351393342018,0.0348287709057331,-34.234806060791,20.6164665222168,54.8512725830078,0.185629174113274,-20.2648773193359,26.0173473358154,0.143993720412254,4.44485855102539,0.091624528169632,506.702514648438,0.873603463172913
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,9.1898889541626,0.848647713661194,32.8678932189941,0.710740804672241,0.289259225130081,345.746673583984,-0.414049655199051,140.712921142578,1.01736426353455,205.033752441406,-0.0417480319738388,0.0388344116508961,-20.3087310791016,18.8913726806641,39.2001037597656,0.237805634737015,-9.8793773651123,21.5501041412354,0.151352271437645,2.3094003200531,0.197957754135132,412.832824707031,0.560295403003693
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,10.0813074111938,0.826563894748688,38.3207244873047,0.522698760032654,0.477301210165024,285.906188964844,-0.69220507144928,261.074615478516,0.758042752742767,24.8315906524658,-0.0724102556705475,0.0336955599486828,-39.6070213317871,18.4308242797852,58.0378456115723,0.255750954151154,-21.6642799377441,15.3192768096924,0.173436120152473,6.13998746871948,0.208745092153549,452.114593505859,0.0787770226597786
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,11.1252727508545,0.575758337974548,9.3043794631958,0.537988781929016,0.462011218070984,201.729751586914,-0.349617719650269,173.240417480469,0.407112240791321,28.4893283843994,-0.107718713581562,0.0791256427764893,-40.3913040161133,29.6697540283203,70.0610580444336,0.436360239982605,-15.1455335617065,4.65762090682983,0.424241632223129,17.323299407959,0.369782209396362,215.892211914062,6.82631206512451
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,18.2599277496338,0.572979629039764,39.0327568054199,0.379198402166367,0.620801568031311,224.780990600586,-1.38871729373932,367.998382568359,0.848257184028625,-143.217391967773,-0.104427263140678,0.0519652329385281,-61.9023246765137,30.803918838501,92.7062454223633,0.153782457113266,-36.6944198608398,14.8512420654297,0.427020341157913,4.30071783065796,0.119678124785423,339.650512695312,1.1479332447052
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,7.4698429107666,0.194334506988525,12.91517162323,0.455905705690384,0.544094264507294,147.258071899414,-0.640939950942993,175.743072509766,0.537054300308228,-28.4850082397461,-0.158879488706589,0.0715984106063843,-51.3182563781738,23.1263675689697,74.4446258544922,0.278557449579239,-16.575855255127,6.28882789611816,0.805665493011475,7.9567985534668,0.240680664777756,62.770263671875,3.1638765335083
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,31.9772872924805,0.859774708747864,66.9191055297852,0.359439760446548,0.640560209751129,377.368408203125,-1.20442748069763,672.510986328125,0.675844490528107,-295.142578125,-0.0648615956306458,0.0290110055357218,-68.0968551635742,30.4580574035645,98.5549087524414,0.190818324685097,-71.4934844970703,25.602897644043,0.140225276350975,3.18449354171753,0.126416519284248,902.659790039062,0.023853775113821
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,26.1920223236084,0.916620373725891,58.1074104309082,0.732144236564636,0.267855793237686,536.24755859375,-0.565200567245483,196.186782836914,1.5448921918869,340.060791015625,-0.0291900765150785,0.0488238036632538,-21.3798141479492,35.7602310180664,57.1400451660156,0.183797463774681,-15.6593112945557,33.4125900268555,0.0833795964717865,2.06756567955017,0.0996808037161827,671.3642578125,1.80821764469147
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,3.23877716064453,1.0,21.5635166168213,0.795959234237671,0.204040735960007,283.714691162109,-0.0965748652815819,72.7290420532227,0.37673681974411,210.985641479492,-0.0222442038357258,0.0254917200654745,-7.9288067817688,9.08636379241943,17.0151710510254,0.344212561845779,-2.82617354393005,14.7364835739136,0.0,2.12895846366882,0.0949890539050102,356.443725585938,2.20011615753174
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,8.46249103546143,0.458863139152527,24.7579307556152,0.583415985107422,0.416584014892578,222.981109619141,-0.671917140483856,159.218063354492,0.941003918647766,63.7630500793457,-0.113322302699089,0.0579320266842842,-43.3116912841797,22.1415729522705,65.4532623291016,0.230950638651848,-16.5536937713623,14.7640695571899,0.541136860847473,5.93264484405518,0.164570897817612,175.37712097168,1.05063319206238
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,1.48546695709229,1.0,15.1539649963379,0.340750575065613,0.659249424934387,96.9959182739258,-0.335362941026688,187.657806396484,0.173341244459152,-90.661880493164,-0.111809693276882,0.0183328203856945,-31.8270454406738,5.21850538253784,37.0455513000488,0.336679548025131,-9.0596866607666,6.72603511810303,0.0,21.8762626647949,0.192337721586227,284.653717041016,0.0
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,18.6181526184082,0.845716834068298,46.8970680236816,0.646802663803101,0.353197306394577,435.991638183594,-0.680872917175293,238.080444335938,1.24686801433563,197.911193847656,-0.0465240217745304,0.0409754700958729,-31.3605442047119,27.620418548584,58.9809608459473,0.178386002779007,-21.1392669677734,27.8389339447021,0.154283136129379,0.391177773475647,0.144389986991882,570.074096679688,0.43592357635498
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,9.94157886505127,0.860153555870056,46.1018600463867,0.710749685764313,0.289250314235687,411.572479248047,-0.498453378677368,167.495651245117,1.22480618953705,244.076843261719,-0.046771377325058,0.0296480432152748,-27.0838146209717,17.1682376861572,44.2520523071289,0.182858094573021,-15.6833744049072,27.676139831543,0.139846473932266,2.5569269657135,0.170403689146042,498.087493896484,0.385845571756363
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,21.8177051544189,0.925815880298615,53.0148582458496,0.656974494457245,0.343025475740433,479.186401367188,-1.00381934642792,250.197143554688,1.92255032062531,228.9892578125,-0.0585754849016666,0.0410106964409351,-42.7239952087402,29.9125270843506,72.6365203857422,0.120415985584259,-31.1621799468994,38.4851417541504,0.0741841495037079,0.528113842010498,0.133031189441681,675.274841308594,0.0
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,5.11883163452148,0.935200929641724,25.3783435821533,0.551792919635773,0.44820711016655,220.199172973633,-0.427076756954193,178.862091064453,0.525779068470001,41.3370742797852,-0.0652334094047546,0.0321433916687965,-26.0321273803711,12.8271827697754,38.8593101501465,0.363700062036514,-10.3884134292603,13.4176559448242,0.0647990927100182,4.76457166671753,0.110492341220379,373.202453613281,0.555973589420319
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,20.1979427337646,0.85283225774765,32.4251365661621,0.533372938632965,0.466627061367035,337.867370605469,-0.656060099601746,295.5869140625,0.749902248382568,42.2804527282715,-0.0646680742502213,0.0503357574343681,-40.9642677307129,31.8854007720947,72.8496704101562,0.231354102492332,-25.9489898681641,13.9148626327515,0.14716774225235,5.91006565093994,0.202693626284599,540.230224609375,1.63823139667511
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,11.5471048355103,0.929908692836761,40.0035171508789,0.602656543254852,0.397343456745148,346.616577148438,-0.45119246840477,228.531204223633,0.684330105781555,118.085357666016,-0.0516145601868629,0.0349071361124516,-29.685998916626,20.0767631530762,49.7627601623535,0.232245922088623,-17.0738353729248,17.1944847106934,0.0700913071632385,6.7102427482605,0.0737694799900055,534.834899902344,2.02196383476257
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,9.98389911651611,0.877997756004333,41.5647583007812,0.279467672109604,0.720532357692719,157.677749633789,-1.07778453826904,406.529724121094,0.418032467365265,-248.851989746094,-0.097192831337452,0.0313633531332016,-54.8369216918945,17.6954383850098,72.5323638916016,0.239022552967072,-30.9394016265869,9.07924175262451,0.122002243995667,2.89301347732544,0.145342662930489,495.372894287109,3.03843712806702
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,3.93483352661133,0.531874775886536,3.52679300308228,0.531874775886536,0.468125224113464,128.498992919922,-0.12460283190012,113.09733581543,0.141571313142776,15.4016580581665,-0.12460283190012,0.0674133151769638,-30.103588104248,16.2868099212646,46.3903961181641,1.0,-7.27291631698608,1.7532069683075,0.468125224113464,113.09733581543,0.62640368938446,128.498992919922,32.6617317199707
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,6.82260179519653,0.967801213264465,37.5894813537598,0.750768303871155,0.249231725931168,409.184875488281,-0.250082701444626,135.836654663086,0.753331780433655,273.348205566406,-0.0277832336723804,0.0229679755866528,-15.1424598693848,12.5180406570435,27.6605014801025,0.320509254932404,-8.25296592712402,31.0365180969238,0.0321987792849541,2.83872699737549,0.218497395515442,527.472473144531,0.144439846277237
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,10.3317308425903,0.970687210559845,40.394100189209,0.465650260448456,0.534349739551544,269.273498535156,-0.836926698684692,309.000640869141,0.729325950145721,-39.7271308898926,-0.0702411830425262,0.030896233394742,-40.6186599731445,17.8664932250977,58.4851531982422,0.170457869768143,-23.4887199401855,23.4058971405029,0.0293127819895744,0.0,0.266108602285385,561.323303222656,4.51075983047485
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,3.00725507736206,1.0,15.4007577896118,0.467604786157608,0.532395243644714,159.70930480957,-0.267073810100555,181.838333129883,0.23457196354866,-22.1290187835693,-0.0746516957879066,0.0257790964096785,-25.4971084594727,8.80478954315186,34.3018989562988,0.340854078531265,-8.70847702026367,7.39924192428589,0.0,20.9710292816162,0.193016529083252,341.547637939453,0.0
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,11.7639389038086,0.728632986545563,23.8279304504395,0.650620818138123,0.3493792116642,269.887481689453,-0.522324740886688,144.927856445312,0.972683370113373,124.959632873535,-0.072316013276577,0.0683664679527283,-29.9977912902832,28.3594589233398,58.357250213623,0.186088606715202,-12.4435443878174,14.2320699691772,0.271366983652115,6.59335660934448,0.126693531870842,302.248138427734,5.28032541275024
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,11.3077020645142,0.922353088855743,46.1426887512207,0.635073781013489,0.364926248788834,378.133117675781,-0.437243342399597,217.282943725586,0.760925769805908,160.850158691406,-0.0402517542243004,0.031895786523819,-23.9665412902832,18.9912624359131,42.9578018188477,0.268412441015244,-14.2700624465942,30.3633117675781,0.077646940946579,2.01039361953735,0.182991549372673,549.183837890625,4.90593862533569
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,15.0194854736328,0.593442022800446,36.9111709594727,0.403223514556885,0.596776485443115,233.403259277344,-0.86510819196701,345.440093994141,0.584527015686035,-112.036842346191,-0.110834866762161,0.0448263064026833,-64.1560287475586,25.9474086761475,90.1034317016602,0.197985962033272,-37.136287689209,12.1688280105591,0.406558007001877,7.82612085342407,0.138943001627922,343.509948730469,3.52624320983887
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,7.51800012588501,,,,,,,,,,,,,,,14.0319995880127,,,,,
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,5.47144556045532,0.759847521781921,15.3627576828003,0.633370339870453,0.36662968993187,191.392044067383,-0.221911653876305,110.788276672363,0.383363008499146,80.6037673950195,-0.0537246242165565,0.0599197149276733,-16.2345237731934,18.1065578460693,34.3410835266113,0.595431268215179,-4.90575361251831,6.559241771698,0.240152508020401,20.5012626647949,0.35981348156929,229.610961914062,13.7227153778076
+InChI%3D1S%2FCBrN%2Fc2-1-3,4.9011116027832,0.478209733963013,5.90999984741211,0.726025700569153,0.27397432923317,207.76448059082,-0.0659473463892937,78.4023742675781,0.174758955836296,129.362106323242,-0.0659473463892937,0.0598488673567772,-18.8719444274902,17.1267623901367,35.998706817627,1.0,-5.40052509307861,1.95000004768372,0.521790266036987,78.4023742675781,0.996429562568665,136.847778320312,70.6635055541992
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,14.7441415786743,0.88025015592575,50.9133071899414,0.442704170942307,0.557295799255371,328.631134033203,-1.41414070129395,413.695587158203,1.12336385250092,-85.0644302368164,-0.085430957376957,0.0267565008252859,-63.4176788330078,19.8620662689209,83.2797470092773,0.123779602348804,-47.0766372680664,27.1606903076172,0.119749844074249,1.28666245937347,0.164221227169037,653.433227539062,0.0
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,49.8624038696289,0.956690192222595,51.3750686645508,0.68413519859314,0.315864771604538,715.579040527344,-0.541823089122772,330.382385253906,1.17354083061218,385.196655273438,-0.0240744799375534,0.0455765947699547,-25.1809768676758,47.6713600158691,72.8523406982422,0.199832320213318,-26.3383312225342,27.8389339447021,0.0433097779750824,2.69184184074402,0.0975745990872383,1000.66107177734,0.33140766620636
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,18.8147296905518,0.853532373905182,49.9838600158691,0.671256542205811,0.328743427991867,469.162994384766,-0.60009503364563,229.769454956055,1.22532558441162,239.393539428711,-0.0445614531636238,0.0385147966444492,-31.1454448699951,26.9192409515381,58.0646858215332,0.170793071389198,-21.7685623168945,27.6121406555176,0.146467626094818,2.18393278121948,0.161237567663193,596.561462402344,1.88123118877411
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.50030946731567,1.0,20.7479305267334,0.726990580558777,0.273009449243546,239.758758544922,-0.120482534170151,90.0374908447266,0.320830166339874,149.721267700195,-0.016327140852809,0.0321821495890617,-5.38462972640991,10.6135520935059,15.9981813430786,0.139904662966728,-1.77583074569702,10.9320697784424,0.0,4.71219968795776,0.140554934740067,329.796234130859,2.75489544868469
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,33.1171493530273,0.786307215690613,53.0266189575195,0.592019855976105,0.407980173826218,537.848693847656,-0.850741684436798,370.649047851562,1.2345107793808,167.199615478516,-0.0561899244785309,0.0401240922510624,-51.0484199523926,36.4526481628418,87.5010681152344,0.1882134526968,-46.3773727416992,31.2973823547363,0.213692799210548,7.82575416564941,0.142104625701904,714.358337402344,0.902737736701965
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,23.6635570526123,0.954206943511963,52.0762405395508,0.65071564912796,0.349284321069717,568.764099121094,-0.460008680820465,305.295227050781,0.856994867324829,263.468872070312,-0.023915147408843,0.0309740640223026,-20.9032573699951,27.073169708252,47.9764289855957,0.18506233394146,-18.2706890106201,29.7637615203857,0.0457930639386177,5.35242605209351,0.0738453194499016,834.033508300781,2.40303993225098
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,14.0761871337891,0.814608097076416,48.8056869506836,0.522849977016449,0.477150022983551,359.229888916016,-1.12177801132202,327.831207275391,1.22921848297119,31.3986797332764,-0.0875801742076874,0.0298190843313932,-60.1729316711426,20.4875335693359,80.6604614257812,0.133786827325821,-41.3424797058105,29.0723114013672,0.185391873121262,1.82503628730774,0.128960177302361,559.685546875,0.121668711304665
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,19.4108638763428,0.912486732006073,69.418586730957,0.714089393615723,0.2859106361866,537.547180175781,-0.679510235786438,215.225799560547,1.6971423625946,322.321380615234,-0.0320501364767551,0.0342544354498386,-24.1264781951904,25.7858142852783,49.9122924804688,0.136676371097565,-18.1617603302002,41.9154167175293,0.0875132754445076,0.537149548530579,0.123581647872925,686.895385742188,0.0932754278182983
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,15.9057159423828,0.676140666007996,37.2053108215332,0.520512878894806,0.479487091302872,300.838195800781,-0.875434398651123,277.126708984375,0.950338184833527,23.7114734649658,-0.0855490192770958,0.0476157106459141,-49.4443321228027,27.5202102661133,76.9645462036133,0.190706938505173,-28.5770893096924,26.2766914367676,0.323859304189682,6.49561595916748,0.280305474996567,390.785583496094,0.687587916851044
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,12.0830783843994,0.937182307243347,50.9798965454102,0.380473911762238,0.619526088237762,258.821838378906,-1.17644727230072,421.439880371094,0.722499847412109,-162.618026733398,-0.0910608619451523,0.0261111222207546,-61.9452171325684,17.7623977661133,79.7076110839844,0.148298472166061,-42.1389579772949,38.324104309082,0.0628176778554916,0.836227655410767,0.239105775952339,637.529235839844,2.10750961303711
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,8.07659721374512,0.886237800121307,34.1842727661133,0.597767293453217,0.402232676744461,291.499664306641,-0.600190341472626,196.147720336914,0.891956806182861,95.3519592285156,-0.0504361838102341,0.0339638255536556,-24.5950736999512,16.562370300293,41.1574440002441,0.185682743787766,-11.9937238693237,22.9157257080078,0.113762192428112,3.82324838638306,0.158848136663437,432.171569824219,0.329706937074661
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,40.0155143737793,,,,,,,,,,,,,,,15.9924840927124,,,,,
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,5.9684362411499,0.804729163646698,26.0575504302979,0.359266638755798,0.640733361244202,146.287307739258,-0.765569031238556,260.895812988281,0.429263472557068,-114.608497619629,-0.0985659137368202,0.0359982177615166,-40.1343765258789,14.6578674316406,54.7922439575195,0.288455873727798,-16.342041015625,10.1644487380981,0.195270851254463,7.52484512329102,0.183672919869423,327.672119140625,4.27857208251953
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,7.23716115951538,0.94272768497467,43.9702377319336,0.684807300567627,0.315192729234695,416.944671630859,-0.329361021518707,191.904983520508,0.715590178966522,225.039688110352,-0.0272226687520742,0.0195230692625046,-16.5745124816895,11.8866138458252,28.4611263275146,0.297245770692825,-10.0913867950439,35.4977607727051,0.0572723001241684,2.88664054870605,0.288928955793381,573.979431152344,0.381998628377914
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,18.5302505493164,0.83230859041214,44.4695167541504,0.498764336109161,0.501235663890839,320.937957763672,-0.899079918861389,322.528198242188,0.894647002220154,-1.59021854400635,-0.0714441761374474,0.0447537936270237,-45.9719085693359,28.7975521087646,74.7694625854492,0.199650287628174,-29.5813674926758,20.9144840240479,0.16769140958786,6.93669271469116,0.164366856217384,535.562438964844,0.132191672921181
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,8.59811878204346,0.728284001350403,29.7375164031982,0.737381875514984,0.262618154287338,331.362976074219,-0.349597156047821,118.014739990234,0.981602430343628,213.348236083984,-0.0724431499838829,0.0425775237381458,-32.5543365478516,19.1333904266357,51.6877288818359,0.261304616928101,-14.6291942596436,24.6104831695557,0.271715998649597,12.3754787445068,0.164815425872803,327.274597167969,3.96326160430908
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,3.51100516319275,0.873167872428894,14.3807582855225,0.661882758140564,0.338117212057114,186.437713623047,-0.21768756210804,95.2401275634766,0.426135182380676,91.1975860595703,-0.0573814325034618,0.0442513041198254,-16.1630783081055,12.4646129608154,28.6276912689209,0.413182497024536,-4.5527811050415,10.8192415237427,0.126832127571106,4.73382997512817,0.206047922372818,245.952041625977,1.34782528877258
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,13.0422658920288,0.802590429782867,33.1018943786621,0.652945399284363,0.34705463051796,303.255615234375,-0.579720854759216,161.186935424805,1.09068143367767,142.06867980957,-0.0629272758960724,0.0604629069566727,-29.2261028289795,28.0815467834473,57.3076515197754,0.166862040758133,-13.5738458633423,17.05810546875,0.197409600019455,4.64911031723022,0.113383643329144,372.757141113281,2.56596899032593
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,18.5582828521729,0.907242000102997,69.9333038330078,0.635891437530518,0.36410853266716,609.259460449219,-0.714130282402039,348.859191894531,1.24718129634857,260.400268554688,-0.0384512096643448,0.0202161855995655,-36.8408241271973,19.3695049285889,56.2103271484375,0.160772353410721,-35.2978782653809,51.6626930236816,0.0927580147981644,0.0274716839194298,0.13330814242363,869.245483398438,0.398274302482605
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.43440723419189,1.0,24.1639995574951,0.150324746966362,0.849675238132477,67.5440444946289,-0.749754428863525,381.776824951172,0.13264673948288,-314.232788085938,-0.107067659497261,0.0170113425701857,-48.1077346801758,7.64355134963989,55.7512855529785,0.143447697162628,-21.6158084869385,3.35599994659424,0.0,5.79693746566772,0.203607723116875,449.320861816406,1.10134840011597
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,18.689920425415,0.802093088626862,44.2058944702148,0.616605162620544,0.383394837379456,377.735198974609,-0.70332396030426,234.86946105957,1.13113987445831,142.86572265625,-0.0571429766714573,0.0498020127415657,-35.0060539245605,30.5089435577393,65.5149993896484,0.177508667111397,-21.4448699951172,23.2341041564941,0.197906941175461,6.70831060409546,0.153090953826904,491.365936279297,1.09770691394806
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,10.7174634933472,0.855587244033813,33.9695510864258,0.3507100045681,0.649289965629578,188.815673828125,-0.686993718147278,349.565521240234,0.371075451374054,-160.74983215332,-0.0955814942717552,0.0369753465056419,-51.4592781066895,19.9068298339844,71.3661041259766,0.343726724386215,-27.7047061920166,11.6684494018555,0.144412785768509,14.6932096481323,0.255542010068893,460.632049560547,8.94457054138184
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,13.0444717407227,0.959825336933136,47.5854454040527,0.797889769077301,0.202110216021538,522.875305175781,-0.294993609189987,132.447418212891,1.16457438468933,390.427886962891,-0.0200848337262869,0.0303749833256006,-13.1620483398438,19.9054164886475,33.0674667358398,0.201108053326607,-8.6253890991211,39.260555267334,0.0401746556162834,0.378003716468811,0.269239515066147,628.995361328125,0.0
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,19.1152973175049,0.876204490661621,68.8864440917969,0.505670309066772,0.494329690933228,406.311828613281,-1.33203983306885,397.199523925781,1.36259865760803,9.11229610443115,-0.0718805864453316,0.0296071786433458,-57.7568664550781,23.7897052764893,81.5465698242188,0.114997953176498,-46.4082984924316,34.1895523071289,0.123795501887798,1.15935397148132,0.154644533991814,704.040283203125,0.0
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,16.2986335754395,0.914719581604004,61.1297912597656,0.719022512435913,0.280977487564087,530.593566894531,-0.480996489524841,207.343811035156,1.23087191581726,323.249786376953,-0.0358522348105907,0.0299303736537695,-26.4567050933838,22.086742401123,48.5434455871582,0.220047265291214,-19.5233917236328,37.5862083435059,0.0852804034948349,4.38042068481445,0.155232846736908,675.005798339844,0.644406020641327
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,21.8238620758057,0.791934430599213,45.0078964233398,0.619133234024048,0.38086673617363,414.511169433594,-0.755172967910767,254.991165161133,1.2276017665863,159.519989013672,-0.0577604547142982,0.0486886128783226,-38.6707572937012,32.5971412658691,71.2678985595703,0.164231076836586,-25.8901634216309,25.3321056365967,0.208065569400787,3.58266973495483,0.141639798879623,530.201965332031,2.42763757705688
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,8.69952487945557,0.787465214729309,29.1519298553467,0.577760875225067,0.422239124774933,266.801116943359,-0.508446991443634,194.98356628418,0.695721387863159,71.8175582885742,-0.0849275812506676,0.0407958924770355,-39.2182579040527,18.8389186859131,58.0571784973145,0.289340764284134,-18.1103916168213,13.630069732666,0.212534800171852,9.02290630340576,0.182179838418961,363.639373779297,2.24481654167175
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,8.06268501281738,0.836755633354187,29.869930267334,0.489593505859375,0.510406494140625,232.532730102539,-0.580682277679443,242.417892456055,0.557003617286682,-9.88515186309814,-0.0717399418354034,0.0357423238456249,-34.0729293823242,16.9758396148682,51.048770904541,0.294774770736694,-16.1829605102539,15.0720701217651,0.163244336843491,10.342456817627,0.19381158053875,397.417633056641,4.28322172164917
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,9.13070774078369,0.93075042963028,37.94189453125,0.731816053390503,0.268183976411819,369.396636962891,-0.287247329950333,135.37043762207,0.783835828304291,234.02619934082,-0.0222100559622049,0.0358362346887589,-11.2109050750732,18.0889530181885,29.2998580932617,0.211505696177483,-5.65889596939087,19.6981048583984,0.0692495554685593,1.38291728496552,0.191964387893677,469.812194824219,1.5877366065979
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,7.74328088760376,0.930013239383698,42.8598594665527,0.665220856666565,0.334779113531113,344.588745117188,-0.469266980886459,173.417755126953,0.93245416879654,171.170974731445,-0.0478819571435452,0.0288572274148464,-24.803165435791,14.9482316970825,39.7513961791992,0.260256469249725,-12.8481998443604,27.1381397247314,0.0699867606163025,2.61636853218079,0.163890078663826,481.752899169922,0.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,9.67952919006348,0.804227888584137,30.7391014099121,0.769669413566589,0.230330571532249,347.6103515625,-0.308703482151031,104.02555847168,1.03155922889709,243.58479309082,-0.0486094057559967,0.0474544912576675,-21.9537525177002,21.4321517944336,43.3859062194824,0.259790599346161,-9.9151029586792,17.8808975219727,0.195772081613541,6.59210014343262,0.163485750555992,363.218200683594,3.47920727729797
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,2.31064033508301,0.671238481998444,13.911171913147,0.343323260545731,0.656676709651947,95.6987380981445,-0.565687417984009,183.04362487793,0.295752316713333,-87.3448791503906,-0.118918165564537,0.0297390017658472,-33.1475296020508,8.28951930999756,41.4370498657227,0.381202846765518,-9.23962020874023,6.17082786560059,0.328761547803879,8.76097297668457,0.356867551803589,187.102584838867,1.01007032394409
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,23.6106376647949,0.93710446357727,43.8331031799316,0.582874834537506,0.417125165462494,488.468200683594,-0.669772148132324,349.564544677734,0.935914099216461,138.90364074707,-0.0460488498210907,0.0336190760135651,-38.5904426574707,28.173885345459,66.7643280029297,0.176493629813194,-32.3400535583496,30.7508983612061,0.0628955364227295,3.15654039382935,0.285794585943222,785.32421875,3.32721996307373
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,23.8604068756104,0.777837753295898,51.2346534729004,0.718104660511017,0.281895309686661,536.367980957031,-0.82269811630249,210.553726196289,2.09575438499451,325.814239501953,-0.0646257922053337,0.0427688620984554,-48.2704086303711,31.9449920654297,80.2154006958008,0.120742648839951,-36.0542144775391,41.123348236084,0.222162261605263,1.27572560310364,0.0951560586690903,580.98388671875,0.553618013858795
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,12.8538379669189,0.630303919315338,42.8522758483887,0.62228399515152,0.377715975046158,314.895416259766,-0.923080384731293,191.136245727539,1.52076745033264,123.759170532227,-0.0928866118192673,0.0501969642937183,-47.0035667419434,25.401252746582,72.4048156738281,0.142010137438774,-23.7852916717529,24.1697254180908,0.369696080684662,1.88868224620819,0.117212854325771,318.953735351562,0.353873878717422
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,8.37490177154541,0.951037645339966,34.6754455566406,0.720076441764832,0.279923588037491,396.214477539062,-0.381621330976486,154.025009155273,0.98168408870697,242.189483642578,-0.0310264639556408,0.0276615303009748,-17.071985244751,15.2204656600952,32.2924499511719,0.286376029253006,-9.39368057250977,27.8825531005859,0.0489623248577118,2.73214745521545,0.154194787144661,523.298461914062,0.0
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,98.023582458496,0.825663208961487,110.226028442383,0.608775615692139,0.391224384307861,979.898376464844,-2.15738773345947,629.723205566406,3.35706353187561,350.175170898438,-0.0528375990688801,0.0378340668976307,-85.0485382080078,60.8985252380371,145.947067260742,0.0711168125271797,-136.895950317383,68.7759704589844,0.174336791038513,1.03089094161987,0.0518570058047771,1329.00524902344,0.273979932069778
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,19.6609153747559,0.955178499221802,91.6392364501953,0.665960907936096,0.334039092063904,694.745483398438,-0.648700833320618,348.477142333984,1.29328989982605,346.268341064453,-0.0270744673907757,0.0180654879659414,-28.2446975708008,18.8463268280029,47.0910224914551,0.174398750066757,-29.4655075073242,61.6367645263672,0.0448214896023273,0.293034046888351,0.135615482926369,996.4638671875,0.0767686367034912
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,20.0085182189941,0.946948826313019,44.2586517333984,0.751380860805511,0.248619109392166,571.677795410156,-0.462037056684494,189.158432006836,1.39637625217438,382.519378662109,-0.0250612013041973,0.0345646776258945,-19.0674705505371,26.298059463501,45.3655319213867,0.166080102324486,-14.5072231292725,37.4453468322754,0.0530511848628521,1.60812270641327,0.159015119075775,720.473022460938,0.875987589359283
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,7.89074802398682,0.520609200000763,19.1531715393066,0.450172543525696,0.549827456474304,163.40788269043,-0.535301387310028,199.581558227539,0.438279300928116,-36.1736793518066,-0.0996629074215889,0.0598866753280163,-36.1765823364258,21.7382297515869,57.9148139953613,0.266473144292831,-13.1317176818848,8.2048282623291,0.479390829801559,13.2956695556641,0.309746861457825,188.975631713867,3.08793520927429
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,4.17247915267944,1.0,18.1111717224121,0.428598284721375,0.571401715278625,163.473922729492,-0.29291307926178,217.941329956055,0.219708889722824,-54.4674110412598,-0.0598486661911011,0.0286812502890825,-22.8271942138672,10.9394655227661,33.766658782959,0.254386872053146,-8.70664024353027,6.048828125,0.0,18.10622215271,0.246834740042686,381.415252685547,1.44384729862213
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,15.1677875518799,0.946062684059143,47.3514442443848,0.515942811965942,0.484057188034058,379.264221191406,-0.802675187587738,355.825408935547,0.855548739433289,23.4388084411621,-0.0405332148075104,0.0280699487775564,-29.7955455780029,20.6339282989502,50.4294738769531,0.232919707894325,-21.9023971557617,26.450553894043,0.0539373084902763,2.30175137519836,0.127043545246124,695.440856933594,0.421569496393204
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,13.7034664154053,0.823087155818939,32.0658950805664,0.79087746143341,0.209122523665428,455.378570556641,-0.240582048892975,120.410453796387,0.90985381603241,334.968109130859,-0.0364110954105854,0.0413336418569088,-20.9651107788086,23.7994575500488,44.7645683288574,0.282865166664124,-12.0714797973633,19.634105682373,0.176912873983383,9.87626266479492,0.246237322688103,473.924530029297,2.276686668396
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,13.750617980957,0.82794737815857,64.3554458618164,0.575235247612,0.424764752388,383.439697265625,-0.868045687675476,283.139251708984,1.17554593086243,100.30046081543,-0.0642839148640633,0.0309470351785421,-42.8503036499023,20.62864112854,63.4789428710938,0.151633962988853,-28.5631084442139,29.9205532073975,0.172052606940269,2.12031626701355,0.132530823349953,551.892272949219,0.22506745159626
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,11.1351718902588,0.528395295143127,15.7367582321167,0.566003084182739,0.433996915817261,218.124313354492,-0.464209347963333,167.252227783203,0.605405032634735,50.8720893859863,-0.10318149626255,0.0749767050147057,-39.763729095459,28.8942642211914,68.6579895019531,0.300515115261078,-15.3240079879761,15.4172420501709,0.47160467505455,6.75252199172974,0.292862862348557,203.631164550781,9.13146018981934
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,8.96509265899658,0.993144273757935,47.7230682373047,0.679467022418976,0.320533007383347,426.058349609375,-0.360762029886246,200.989547729492,0.764744639396667,225.068801879883,-0.022285345941782,0.0228009726852179,-13.9739789962769,14.2973022460938,28.2712802886963,0.285534173250198,-8.76235389709473,33.2229347229004,0.00685573928058147,0.146370410919189,0.198510691523552,622.7490234375,0.174969911575317
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,11.0833053588867,0.236729770898819,19.3543434143066,0.509013950824738,0.490986049175262,191.349319458008,-0.876977503299713,184.572250366211,0.909178137779236,6.77707004547119,-0.142742201685905,0.0784286633133888,-53.6598701477051,29.4830265045166,83.1428985595703,0.185113176703453,-20.1719017028809,18.8016567230225,0.763270199298859,6.62666940689087,0.181984648108482,88.991828918457,0.360908210277557
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,10.1719522476196,0.834804892539978,28.5391025543213,0.466326802968979,0.533673226833344,280.138244628906,-0.529997706413269,320.595489501953,0.463115155696869,-40.4572601318359,-0.0545152388513088,0.0281864423304796,-32.7491416931152,16.9325466156006,49.6816902160645,0.362886160612106,-19.6735153198242,15.3048982620239,0.165195137262344,11.6780824661255,0.219309434294701,501.495452880859,4.66721391677856
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,5.71537399291992,0.877489745616913,20.1315517425537,0.522776007652283,0.477223992347717,177.962127685547,-0.454009711742401,162.455413818359,0.497345894575119,15.5067129135132,-0.0712477490305901,0.0493197441101074,-24.2539844512939,16.789306640625,41.0432891845703,0.317841172218323,-8.25648212432861,7.58844900131226,0.122510261833668,7.04897975921631,0.152903541922569,298.712890625,1.00019085407257
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,15.272274017334,0.885147035121918,36.1203422546387,0.404944717884064,0.595055282115936,244.68049621582,-0.685095012187958,359.551330566406,0.466218203306198,-114.87084197998,-0.0817791074514389,0.0418308340013027,-49.4135360717773,25.2755222320557,74.6890563964844,0.198216676712036,-29.8572311401367,17.9776554107666,0.11485293507576,6.24335432052612,0.262347221374512,534.834045410156,9.94300556182861
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,55.3830337524414,,,,,,,,,,,,,,,47.8105545043945,,,,,
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,11.7548170089722,0.98176896572113,50.6206169128418,0.617419898509979,0.382580101490021,443.658996582031,-0.492620021104813,274.910308837891,0.795005857944489,168.748687744141,-0.0235251765698195,0.0227655731141567,-16.904468536377,16.3586406707764,33.263111114502,0.287156075239182,-12.1470317840576,32.2553825378418,0.0182310566306114,1.51290762424469,0.0722443535923958,705.468994140625,0.0
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,5.08334493637085,0.997099697589874,32.361515045166,0.408283829689026,0.591716170310974,223.888061523438,-0.407435864210129,324.475708007812,0.281130522489548,-100.587646484375,-0.0122147714719176,0.0169048793613911,-6.69813776016235,9.27002334594727,15.9681615829468,0.389582335948944,-3.673015832901,21.6384830474854,0.00290032173506916,0.481914192438126,0.156112372875214,546.773315429688,0.584233283996582
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,10.023154258728,0.832462906837463,36.9262733459473,0.799932718276978,0.200067281723022,383.427062988281,-0.265650659799576,95.897071838379,1.06215596199036,287.529998779297,-0.0331603549420834,0.0436260402202606,-15.8945579528809,20.9110145568848,36.8055725097656,0.24507962167263,-7.61864519119263,24.893726348877,0.167537078261375,5.50689601898193,0.213337615132332,399.019561767578,0.925866842269897
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,9.02669143676758,0.646612703800201,21.7287578582764,0.464157551527023,0.535842418670654,177.652221679688,-0.659783065319061,205.088973999023,0.571517467498779,-27.4367561340332,-0.0946730375289917,0.0616195015609264,-36.2352714538574,23.584321975708,59.8195953369141,0.266094893217087,-13.8687314987183,8.11324214935303,0.353387296199799,7.20675468444824,0.237287178635597,247.485321044922,3.43268656730652
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,13.099235534668,0.954923808574677,44.0042724609375,0.603001892566681,0.396998107433319,370.904174804688,-0.589269578456879,244.192016601562,0.895043790340424,126.71216583252,-0.0520615130662918,0.0346226133406162,-32.0228385925293,21.2962379455566,53.3190765380859,0.247503951191902,-19.6971263885498,25.0737266540527,0.0450762137770653,3.11549520492554,0.0831072181463242,587.369995117188,1.74657678604126
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.89161396026611,1.0,7.70037889480591,0.532228827476501,0.467771142721176,172.385375976562,-0.103349409997463,151.507949829102,0.117590703070164,20.877420425415,-0.0530903302133083,0.0275636222213507,-17.1956043243408,8.92767333984375,26.1232776641846,0.631549954414368,-5.56954145431519,3.69962096214294,0.0,52.8239517211914,0.369666755199432,323.893341064453,10.6474771499634
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,5.02445697784424,1.0,24.9715518951416,0.482982814311981,0.517017185688019,196.963989257812,-0.331924736499786,210.843444824219,0.310074687004089,-13.8794584274292,-0.0442755818367004,0.0302119590342045,-18.0559101104736,12.3206615447998,30.3765716552734,0.197343394160271,-7.36333465576172,8.90844917297363,0.0,9.40807342529297,0.208939373493195,407.807434082031,1.14332985877991
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,11.9484786987305,0.828620314598083,29.94313621521,0.622686564922333,0.37731346487999,295.355224609375,-0.493922472000122,178.968856811523,0.815128326416016,116.386367797852,-0.0513994991779327,0.0531082823872566,-24.3800201416016,25.1905364990234,49.570556640625,0.256106972694397,-11.5640306472778,15.4188632965088,0.171379685401917,4.71168899536133,0.168443113565445,393.034576416016,5.842848777771
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.90162563323975,1.0,23.6399993896484,0.272079050540924,0.727920949459076,122.272354125977,-0.548561573028564,327.127746582031,0.205038905143738,-204.855407714844,-0.091426931321621,0.0341731496155262,-41.087272644043,15.3574180603027,56.4446907043457,0.16666667163372,-18.4646244049072,2.51999998092651,0.0,9.8576192855835,0.16666667163372,449.400115966797,0.849113583564758
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,31.114933013916,0.761379480361938,49.543514251709,0.535307586193085,0.464692413806915,437.017639160156,-1.61272799968719,379.368377685547,1.85780000686646,57.6492576599121,-0.0898140668869019,0.0466850437223911,-73.3229522705078,38.1130142211914,111.435966491699,0.0964939370751381,-59.8598289489746,35.7324829101562,0.238620519638062,2.10499691963196,0.101156875491142,621.579528808594,0.171787366271019
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,60.6362648010254,0.793948113918304,60.5060653686523,0.419534534215927,0.580465495586395,433.418518066406,-1.36063873767853,599.67529296875,0.98340892791748,-166.256759643555,-0.0688302218914032,0.056813683360815,-71.1080703735352,58.6938629150391,129.801940917969,0.13219778239727,-73.461311340332,30.2499332427979,0.206051856279373,2.40949940681458,0.184516087174416,820.222900390625,12.6268539428711
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,3.48540091514587,1.0,17.5871715545654,0.427479922771454,0.572520077228546,149.556991577148,-0.23011676967144,200.300354003906,0.171819821000099,-50.7433662414551,-0.059131383895874,0.02847545966506,-20.6875495910645,9.96234893798828,30.6498985290527,0.324440598487854,-7.23769092559814,5.21282815933228,0.0,23.2880554199219,0.180951297283173,349.857360839844,0.921889185905457
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,5.72040748596191,0.751785159111023,29.4535503387451,0.33888441324234,0.66111558675766,157.916732788086,-0.889797031879425,308.0732421875,0.456105321645737,-150.156509399414,-0.110353901982307,0.0263435188680887,-51.4238128662109,12.2758159637451,63.6996269226074,0.245290100574493,-23.9629802703857,11.786449432373,0.248214825987816,0.461048513650894,0.214238375425339,350.324371337891,0.323400378227234
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,14.9836921691895,0.843656480312347,52.3634796142578,0.579306960105896,0.420693039894104,396.637145996094,-0.867098808288574,288.038116455078,1.1940211057663,108.599021911621,-0.0600459724664688,0.0319631509482861,-41.1119918823242,21.8843784332275,62.9963684082031,0.161188200116158,-28.1483631134033,28.3505191802979,0.156343519687653,0.959405541419983,0.141150578856468,577.630676269531,0.18643781542778
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,4.2493371963501,0.972756326198578,20.3283081054688,0.857635498046875,0.142364501953125,282.7861328125,-0.079695038497448,46.9415130615234,0.48010066151619,235.844635009766,-0.0147376181557775,0.0390850305557251,-4.85940027236938,12.8874158859253,17.7468166351318,0.58500200510025,-1.60227870941162,13.5516910552979,0.0272436700761318,5.25506830215454,0.211803749203682,320.744659423828,5.46333122253418
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,14.6833562850952,0.849262654781342,27.2959308624268,0.435026049613953,0.564973950386047,277.796142578125,-0.786920130252838,360.777435302734,0.605923116207123,-82.9812927246094,-0.0726997181773186,0.0360083691775799,-46.4241218566895,22.9939918518066,69.4181137084961,0.217134490609169,-29.6452178955078,18.0040702819824,0.150737315416336,12.6559791564941,0.2974873483181,542.316711425781,0.418693661689758
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,8.23919105529785,0.714206159114838,27.4759292602539,0.649777293205261,0.350222706794739,297.501251220703,-0.470205634832382,160.349868774414,0.87238472700119,137.151397705078,-0.0790180712938309,0.039303932338953,-36.1785125732422,17.9953498840332,54.1738624572754,0.234716936945915,-16.5643730163574,16.6800708770752,0.285793840885162,5.02672290802002,0.218195930123329,327.000091552734,1.22829222679138
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,14.162654876709,0.828128576278687,46.8309288024902,0.392662227153778,0.607337772846222,265.2509765625,-1.36668634414673,410.268524169922,0.883603990077972,-145.017532348633,-0.0937147587537766,0.0310362260788679,-63.3061447143555,20.965576171875,84.2717208862305,0.152720645070076,-42.7645378112793,25.929069519043,0.171871408820152,3.98396849632263,0.185181498527527,559.4169921875,0.0
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,17.3939208984375,0.966366231441498,65.0762023925781,0.747555434703827,0.252444535493851,518.410888671875,-0.461521804332733,175.063934326172,1.36668884754181,343.346954345703,-0.021819518879056,0.0361689664423466,-15.1312875747681,25.0822677612305,40.2135543823242,0.20518159866333,-10.4931669235229,36.357795715332,0.0336337946355343,0.771320760250092,0.0453237965703011,670.150634765625,0.136835739016533
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.6694324016571,0.950443625450134,21.3911724090576,0.285763829946518,0.714236199855804,103.599708557129,-0.585289895534515,258.936401367188,0.234172791242599,-155.336700439453,-0.0923226177692413,0.0279187709093094,-33.4702835083008,10.1215629577637,43.5918464660645,0.365066587924957,-12.1341876983643,5.80882787704468,0.0495563931763172,6.55878019332886,0.15909019112587,344.570129394531,1.05066609382629
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,19.9768295288086,0.725143074989319,53.0762748718262,0.662788450717926,0.337211579084396,424.606658935547,-0.99042308330536,216.030151367188,1.94667387008667,208.576522827148,-0.074732780456543,0.0486746430397034,-47.8765716552734,31.182767868042,79.0593414306641,0.113970197737217,-30.6714935302734,37.4797248840332,0.274856895208359,3.86243271827698,0.0998442396521568,464.553344726562,0.207237794995308
+InChI%3D1S%2FCClN%2Fc2-1-3,4.14656162261963,0.384909212589264,5.03999996185303,0.329295694828033,0.670704305171967,71.6714782714844,-0.178284078836441,145.979339599609,0.0875321328639984,-74.307861328125,-0.0789391025900841,0.0875321328639984,-17.1811599731445,19.051441192627,36.2326011657715,0.887264966964722,-3.73949337005615,1.08000004291534,0.615090787410736,55.1910171508789,1.0,83.7758026123047,71.6714782714844
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,,,44.8623085021973,,,,,,,,,,,,,,,30.7776908874512,,,,,
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,4.23847103118896,1.0,19.4143447875977,0.560819566249847,0.439180463552475,200.071807861328,-0.210261672735214,156.677185058594,0.268497496843338,43.3946228027344,-0.0284716002643108,0.0333030298352242,-10.1572141647339,11.8808212280273,22.0380363464355,0.20497927069664,-3.62357592582703,8.74565601348877,0.0,4.93143606185913,0.130218967795372,356.748992919922,1.80908608436584
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,18.0178070068359,0.881874680519104,48.5154457092285,0.673244595527649,0.326755404472351,519.122192382812,-0.548710763454437,251.952972412109,1.13055992126465,267.169219970703,-0.0468228496611118,0.0303045958280563,-36.1039390563965,23.3671207427979,59.4710578918457,0.187507718801498,-27.8388500213623,30.2825546264648,0.118125319480896,3.54576444625854,0.164692342281342,679.99169921875,1.49165332317352
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,13.7557573318481,0.84414541721344,40.2594795227051,0.673654139041901,0.326345860958099,401.958862304688,-0.55611789226532,194.725448608398,1.14795744419098,207.233413696289,-0.0502330139279366,0.0386362746357918,-29.9732513427734,23.0536594390869,53.026912689209,0.191090866923332,-17.8845691680908,25.4205188751221,0.155854612588882,3.93460273742676,0.164804816246033,503.688323974609,0.98993182182312
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,8.24803161621094,0.83840936422348,30.6719303131104,0.525436639785767,0.474563390016556,251.03596496582,-0.614519536495209,226.730438232422,0.680396139621735,24.3055286407471,-0.0780422315001488,0.0361342541873455,-37.2859573364258,17.2637329101562,54.549690246582,0.257811635732651,-17.8139781951904,15.6680698394775,0.161590620875359,9.00151634216309,0.187083840370178,400.563842773438,0.353012084960938
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,4.97214126586914,0.890000581741333,31.7378597259521,0.896701753139496,0.103298239409924,341.763519287109,-0.0823367685079575,39.3704719543457,0.714741349220276,302.39306640625,-0.0236481372267008,0.0342285186052322,-9.013108253479,13.0456514358521,22.0587596893311,0.492011576890945,-3.43520212173462,21.8641395568848,0.109999425709248,9.80835151672363,0.263627767562866,339.20947265625,5.79699420928955
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,9.97185230255127,0.952117145061493,39.7507247924805,0.580630123615265,0.419369876384735,335.668762207031,-0.634283244609833,242.442428588867,0.878184080123901,93.2263412475586,-0.0502092242240906,0.0298368576914072,-29.0265140533447,17.2490215301514,46.2755355834961,0.203916251659393,-16.7805519104004,26.6932773590088,0.0478828512132168,0.975626945495605,0.197927236557007,550.429565429688,1.04673397541046
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,20.6785411834717,0.94283789396286,44.9636878967285,0.629534661769867,0.370465308427811,492.800109863281,-0.681261777877808,290.000457763672,1.15767359733582,202.799652099609,-0.0422648042440414,0.033745639026165,-33.0849151611328,26.4161052703857,59.5010185241699,0.187189534306526,-25.898889541626,24.336311340332,0.0571621097624302,4.11015892028809,0.226950168609619,738.054016113281,0.0
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,16.3966636657715,0.681829750537872,37.7391357421875,0.45422375202179,0.54577624797821,261.296600341797,-0.971618950366974,313.963073730469,0.808632433414459,-52.6664695739746,-0.0832969024777412,0.0495481714606285,-47.9173469543457,28.5030651092529,76.42041015625,0.193226426839828,-27.5649185180664,15.6028633117676,0.318170249462128,5.75600099563599,0.183146074414253,392.229156494141,3.51917481422424
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,10.4538269042969,0.971804857254028,41.336238861084,0.744969069957733,0.255030900239944,437.341949462891,-0.412435710430145,149.71858215332,1.20476317405701,287.623382568359,-0.0223350040614605,0.0303325895220041,-13.1119995117188,17.8070678710938,30.9190673828125,0.175758108496666,-7.69753789901733,31.3837604522705,0.028195159509778,0.186354130506516,0.0939654260873795,570.50830078125,0.508274793624878
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,15.3201551437378,0.893586337566376,44.7106513977051,0.762792766094208,0.23720720410347,496.856964111328,-0.424396902322769,154.508605957031,1.36474299430847,342.348327636719,-0.0379454009234905,0.0361088439822197,-24.7163276672363,23.5200576782227,48.236385345459,0.209462150931358,-16.099365234375,30.6853466033936,0.106413684785366,2.8513867855072,0.156036093831062,582.051330566406,0.323870241641998
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,12.8220310211182,0.821868479251862,34.2658958435059,0.740215539932251,0.259784430265427,385.762451171875,-0.39029198884964,135.386352539062,1.11207664012909,250.376098632812,-0.0375686623156071,0.0472099296748638,-19.5788631439209,24.6033973693848,44.182258605957,0.21660353243351,-10.2035007476807,22.9341049194336,0.178131505846977,4.75600814819336,0.18855020403862,428.315765380859,0.818291664123535
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,21.1541519165039,0.889796197414398,43.1050682067871,0.630579173564911,0.369420826435089,459.306396484375,-0.545776128768921,269.081756591797,0.931607067584991,190.224624633789,-0.0350911319255829,0.0398721694946289,-25.559965133667,29.0424156188965,54.6023788452148,0.200762391090393,-18.6175765991211,34.1209335327148,0.110203824937344,2.22410178184509,0.265532582998276,648.117004394531,5.37325763702393
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,18.591178894043,0.886936783790588,54.0226516723633,0.605559289455414,0.394440740346909,405.720886230469,-0.694054484367371,264.272796630859,1.06553685665131,141.448089599609,-0.052894402295351,0.0414157472550869,-35.4389152526855,27.7482891082764,63.1872024536133,0.164487555623055,-23.7438488006592,26.0173473358154,0.113063231110573,2.37867832183838,0.081189252436161,594.242065429688,0.183199405670166
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,17.0418548583984,0.810164749622345,41.8937225341797,0.375456482172012,0.62454354763031,268.632446289062,-1.39361941814423,446.849792480469,0.837801396846771,-178.217361450195,-0.0900551825761795,0.033290408551693,-64.4328842163086,23.8186950683594,88.251579284668,0.148889571428299,-46.1005859375,22.1642761230469,0.189835250377655,0.686913371086121,0.187391191720963,579.658508300781,2.71676540374756
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,4.78114652633667,0.838239669799805,28.1031360626221,0.477120608091354,0.522879362106323,194.414123535156,-0.50606507062912,213.059616088867,0.461777746677399,-18.6455001831055,-0.0804985910654068,0.0287960413843393,-32.8010597229004,11.7336311340332,44.5346908569336,0.359549582004547,-13.3655710220337,11.9988632202148,0.161760315299034,12.4308309555054,0.226403653621674,341.560668945312,3.74135875701904
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,16.6329402923584,0.92587274312973,54.9480667114258,0.581946194171906,0.418053805828094,413.506774902344,-0.962317764759064,297.051635742188,1.33958148956299,116.455116271973,-0.057492658495903,0.0329434797167778,-40.8518905639648,23.4082660675049,64.2601547241211,0.136350870132446,-29.0276546478271,31.0859336853027,0.0741272419691086,0.368896216154099,0.181009367108345,657.886657714844,0.0
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,11.3428659439087,0.876221716403961,38.7982406616211,0.836945474147797,0.163054510951042,444.033782958984,-0.236651539802551,86.507080078125,1.21471297740936,357.526702880859,-0.0315516255795956,0.0402981527149677,-16.7394256591797,21.3798160552979,38.1192436218262,0.259942978620529,-8.88094997406006,27.7837600708008,0.123778253793716,6.8624701499939,0.145979359745979,464.871459960938,3.10987591743469
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,15.9595146179199,0.94419640302658,52.5774459838867,0.736567258834839,0.263432741165161,602.491271972656,-0.414899706840515,215.480545043945,1.16007435321808,387.010711669922,-0.0241090729832649,0.0238530021160841,-19.7205410003662,19.5110816955566,39.2316246032715,0.20419605076313,-16.1308460235596,44.3945541381836,0.0558035895228386,1.00604200363159,0.139213547110558,772.326049804688,1.31396222114563
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,39.3130683898926,0.848672747612,73.2429656982422,0.585941970348358,0.414058029651642,651.998413085938,-1.07766890525818,460.737030029297,1.52503132820129,191.261352539062,-0.0456979721784592,0.0317506864666939,-50.8497505187988,35.3301124572754,86.1798629760742,0.132708176970482,-56.5823211669922,42.9170379638672,0.151327252388,0.767213761806488,0.101643837988377,944.348205566406,0.882251024246216
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,12.6220359802246,0.987117648124695,38.7343444824219,0.344895303249359,0.655104696750641,252.58967590332,-0.76945561170578,479.776580810547,0.405098021030426,-227.186889648438,-0.0531273186206818,0.0235327556729317,-38.9086532592773,17.2345962524414,56.1432495117188,0.110368110239506,-28.4953861236572,12.2256555557251,0.0128823462873697,6.85696506500244,0.17470882833004,722.931640625,0.593390583992004
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,9.94877529144287,0.863775908946991,45.2342758178711,0.467107772827148,0.532892227172852,296.239318847656,-0.867298364639282,337.959747314453,0.760232150554657,-41.7204246520996,-0.06257014721632,0.0247353687882423,-39.6819305419922,15.6871480941772,55.3690795898438,0.163239359855652,-25.1662445068359,29.985725402832,0.136224076151848,0.0,0.146517500281334,547.805908203125,0.117836363613605
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,18.7464714050293,0.916583001613617,57.0618591308594,0.483755618333817,0.516244351863861,397.510101318359,-0.883489906787872,424.206665039062,0.827889323234558,-26.6965599060059,-0.0558328628540039,0.0277635660022497,-45.8787994384766,22.8137874603271,68.6925888061523,0.181485533714294,-37.6993789672852,27.494140625,0.0834169760346413,3.24581933021545,0.155457153916359,753.171630859375,0.0880005210638046
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,22.3988075256348,0.947899222373962,51.7786178588867,0.622202455997467,0.377797573804855,494.887817382812,-0.653722643852234,300.492889404297,1.07662904262543,194.394927978516,-0.0374469198286533,0.0354058295488358,-29.7845573425293,28.1611156463623,57.945671081543,0.223851352930069,-23.6900634765625,30.8233814239502,0.0521007776260376,3.20664143562317,0.121711544692516,753.940795898438,0.339256107807159
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,12.8584003448486,0.905884802341461,40.3858947753906,0.631720960140228,0.368279010057449,333.267852783203,-0.660457491874695,194.28759765625,1.13290429115295,138.980239868164,-0.0586936846375465,0.0462009310722351,-30.9641723632812,24.3735523223877,55.3377265930176,0.190614104270935,-16.3353176116943,23.0501041412354,0.0941152274608612,1.23769187927246,0.118254959583282,477.904449462891,0.0
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,2.84092211723328,0.94858193397522,15.7451372146606,0.690725803375244,0.309274196624756,219.978698730469,-0.146915912628174,98.4960098266602,0.328118592500687,121.482696533203,-0.039111502468586,0.0280097611248493,-12.4560251235962,8.92040061950684,21.3764247894287,0.455862015485764,-3.96692895889282,11.3928632736206,0.0514180473983288,7.46489906311035,0.215010657906532,302.099365234375,6.09828090667725
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,6.35171508789062,0.943113148212433,38.1646537780762,0.804445385932922,0.195554628968239,404.933807373047,-0.177904859185219,98.4363708496094,0.731840193271637,306.497436523438,-0.0210888274013996,0.025067787617445,-10.6154870986938,12.6183776855469,23.2338638305664,0.293951064348221,-5.34351968765259,28.1753463745117,0.0568868778645992,6.56317186355591,0.28730434179306,474.735046386719,1.35530006885529
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.51166152954102,0.924281597137451,9.83679294586182,0.192212015390396,0.807787954807281,55.8829116821289,-0.274219363927841,234.852874755859,0.0652501136064529,-178.969955444336,-0.0901385545730591,0.0297142062336206,-26.2065029144287,8.63898277282715,34.8454856872559,0.36738058924675,-7.61916828155518,3.22320699691772,0.0757184252142906,24.3019962310791,0.710292398929596,268.721710205078,15.6364164352417
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,2.10161375999451,0.977395832538605,22.3803787231445,0.210073724389076,0.789926290512085,78.283576965332,-0.611853063106537,294.364562988281,0.162716761231422,-216.080963134766,-0.0806915685534477,0.0151340449228883,-30.0695629119873,5.63967370986938,35.7092361450195,0.294045507907867,-11.2053661346436,6.27962112426758,0.0226041525602341,2.47686171531677,0.399980425834656,364.224731445312,0.0
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,12.3361940383911,0.876526653766632,45.9102745056152,0.671830356121063,0.328169614076614,434.891815185547,-0.533023953437805,212.432022094727,1.09120905399323,222.45979309082,-0.0459563620388508,0.029440013691783,-29.748649597168,19.057222366333,48.8058700561523,0.149421900510788,-19.2570095062256,36.2257270812988,0.12347336858511,5.62559366226196,0.230469509959221,567.396606445312,1.65253388881683
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,5.446213722229,0.747824192047119,21.8203449249268,0.641879618167877,0.3581203520298,219.183059692383,-0.405580669641495,122.287590026855,0.726945519447327,96.8954696655273,-0.0732987150549889,0.0467076376080513,-25.0293598175049,15.9492874145508,40.978645324707,0.317501068115234,-8.54679107666016,11.6196556091309,0.252175837755203,10.7691049575806,0.260947048664093,255.360000610352,2.00236940383911
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.49706029891968,0.927456796169281,8.96679306030273,0.188949048519135,0.811050951480865,53.8984069824219,-0.292296975851059,231.355255126953,0.0680958852171898,-177.456848144531,-0.0974323302507401,0.0306878555566072,-27.7929286956787,8.75382328033447,36.5467529296875,0.333333343267441,-7.92803478240967,2.35320711135864,0.0725431963801384,22.7199974060059,0.712559044361115,264.560455322266,14.745135307312
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,10.8960409164429,0.75942188501358,39.3591003417969,0.642440974712372,0.357559025287628,328.824523925781,-0.549716591835022,183.011627197266,0.987698435783386,145.812896728516,-0.0566502511501312,0.041591715067625,-28.9956455230713,21.288143157959,50.2837867736816,0.196721315383911,-14.8410196304321,24.4208984375,0.240578100085258,3.81240010261536,0.160878926515579,388.699584960938,0.485199421644211
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,11.9017086029053,0.85676771402359,48.3576889038086,0.435387134552002,0.564612865447998,363.734649658203,-1.19011270999908,471.693420410156,0.917725801467896,-107.958778381348,-0.0680299922823906,0.0170526225119829,-56.8341636657715,14.2462396621704,71.0804061889648,0.133343547582626,-47.4808540344238,31.3023128509521,0.143232315778732,2.79493999481201,0.205865442752838,715.767761230469,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.48307371139526,1.0,27.6407585144043,0.182379886507988,0.817620098590851,68.3128814697266,-0.811379194259644,306.250823974609,0.180987775325775,-237.937942504883,-0.135229870676994,0.0105708846822381,-50.6522026062012,3.95946979522705,54.6116714477539,0.16666667163372,-18.9724769592285,9.07924175262451,0.0,8.7852897644043,0.108260042965412,374.563720703125,0.0
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,10.3816165924072,0.842674970626831,52.8066520690918,0.576215207576752,0.423784792423248,359.536254882812,-0.714622259140015,264.425537109375,0.97166347503662,95.110740661621,-0.062003917992115,0.0266654565930367,-38.6880760192871,16.6382255554199,55.326301574707,0.198829129338264,-24.1398811340332,29.9153461456299,0.15732504427433,6.84021282196045,0.159634932875633,525.796997070312,0.80826884508133
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,15.7837724685669,0.608020961284637,25.7939300537109,0.662253260612488,0.337746739387512,336.580535888672,-0.596848964691162,171.654861450195,1.17030036449432,164.925689697266,-0.0885360687971115,0.0611055940389633,-44.9971656799316,31.0560264587402,76.0531921386719,0.193743988871574,-22.8691520690918,16.1480693817139,0.391979038715363,6.67078876495361,0.148540437221527,309.017791748047,0.616624355316162
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,5.80694437026978,0.929951250553131,34.8314476013184,0.847878754138947,0.152121245861053,418.135223388672,-0.112444154918194,75.0192794799805,0.626730382442474,343.115936279297,-0.0228774100542068,0.0238771047443151,-11.2820978164673,11.7751016616821,23.0571994781494,0.405153214931488,-5.56381702423096,25.0085544586182,0.0700487643480301,13.9959621429443,0.175294801592827,458.609619140625,0.589868009090424
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,18.9299488067627,0.94768089056015,35.522274017334,0.648731708526611,0.351268291473389,476.580627441406,-0.523075520992279,258.053771972656,0.966029942035675,218.52685546875,-0.0332104787230492,0.0350757502019405,-24.3975601196289,25.7678508758545,50.165412902832,0.174198925495148,-17.9232864379883,24.7177257537842,0.0523191168904305,1.38525712490082,0.117292188107967,696.198974609375,2.33862376213074
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,14.7998476028442,0.85503876209259,60.9950675964355,0.504296600818634,0.495703369379044,367.603332519531,-0.936271250247955,361.33935546875,0.952501893043518,6.26397562026978,-0.0621508732438087,0.0278529059141874,-45.3044242858887,20.3031711578369,65.6075973510742,0.164063066244125,-33.0243263244629,28.8009338378906,0.144961267709732,2.29411387443542,0.141532972455025,623.274230957031,0.427298009395599
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,8.15581607818604,0.966933190822601,43.4944801330566,0.514364421367645,0.485635548830032,309.245880126953,-0.876570105552673,291.973510742188,0.92842561006546,17.2723693847656,-0.0713273137807846,0.0225632395595312,-42.8833656311035,13.5654573440552,56.4488220214844,0.166205540299416,-25.7823104858398,26.0255184173584,0.0330667831003666,3.3042311668396,0.231726557016373,581.338989257812,0.0
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,15.4664173126221,0.793930888175964,41.0995178222656,0.691268742084503,0.308731257915497,416.537231445312,-0.506670236587524,186.031951904297,1.13446652889252,230.505294799805,-0.0544911101460457,0.0425966940820217,-32.8346633911133,25.6674537658691,58.5021171569824,0.197826385498047,-19.78515625,27.1864833831787,0.206069111824036,1.41410160064697,0.14735908806324,478.398284912109,0.778553068637848
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,6.02445650100708,0.70367705821991,17.1295509338379,0.61169707775116,0.388302892446518,194.668334960938,-0.313502937555313,123.574684143066,0.493864059448242,71.0936431884766,-0.083755686879158,0.059483990073204,-26.6546630859375,18.9303646087646,45.5850257873535,0.446386635303497,-8.4826602935791,6.9924488067627,0.296322911977768,22.5902633666992,0.269748449325562,223.940322875977,5.93158388137817
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,6.09044218063354,0.820947527885437,34.6139297485352,0.529053509235382,0.470946490764618,240.73991394043,-0.65023809671402,214.298980712891,0.730466723442078,26.4409446716309,-0.06645717471838,0.0294138453900814,-30.2405986785889,13.3844432830811,43.6250419616699,0.22805443406105,-13.760648727417,19.44407081604,0.179052472114563,0.428652256727219,0.200327754020691,373.563049316406,0.674104034900665
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,14.8336315155029,0.852465331554413,42.0502738952637,0.73864358663559,0.261356443166733,475.314514160156,-0.466483056545258,168.181945800781,1.31837093830109,307.132598876953,-0.0474633723497391,0.0358224399387836,-30.5425128936768,23.0516128540039,53.5941276550293,0.209937706589699,-19.6539993286133,28.0657253265381,0.147534653544426,2.21813011169434,0.198774933815002,548.558410644531,0.150028884410858
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,13.5783319473267,0.865329682826996,43.0394821166992,0.487751185894012,0.512248814105988,346.085296630859,-0.785160839557648,363.467681884766,0.747611522674561,-17.3823661804199,-0.0670951455831528,0.0269697401672602,-47.6075592041016,19.1364593505859,66.7440185546875,0.233754083514214,-33.780086517334,20.7445182800293,0.134670317173004,12.1091756820679,0.142971158027649,613.997253417969,0.113861337304115
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,4.26347732543945,0.826002776622772,21.5499305725098,0.715818464756012,0.284181535243988,231.929000854492,-0.184496283531189,92.0763244628906,0.46472355723381,139.852661132812,-0.0453966297209263,0.0406124927103519,-14.7087497711182,13.1586637496948,27.8674144744873,0.555112063884735,-4.76571321487427,10.9320697784424,0.173997208476067,19.1130332946777,0.335458278656006,267.629302978516,7.36165571212769
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,11.2309885025024,0.84514832496643,33.5147247314453,0.626788020133972,0.37321200966835,293.742340087891,-0.41829925775528,174.904708862305,0.702509462833405,118.837646484375,-0.0536717213690281,0.0511359348893166,-25.1530933380127,23.9647045135498,49.1177978515625,0.269789904356003,-11.7879228591919,12.0252771377563,0.154851689934731,5.13309574127197,0.110724419355392,396.076263427734,3.31410717964172
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,7.24314403533936,0.86115711927414,30.0287227630615,0.596844375133514,0.403155654668808,268.974182128906,-0.460640519857407,181.686340332031,0.681946754455566,87.2878494262695,-0.0569503642618656,0.0356638357043266,-25.6652812957764,16.0722827911377,41.7375640869141,0.256584703922272,-11.5663299560547,17.50927734375,0.138842850923538,3.93129563331604,0.264469027519226,388.089538574219,0.748547494411469
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,6.72135543823242,0.827934861183167,26.6231021881104,0.819517254829407,0.180482730269432,355.166564941406,-0.230118870735168,78.2185211181641,1.04489994049072,276.948059082031,-0.0446017757058144,0.035785648971796,-19.3297443389893,15.5089673995972,34.8387107849121,0.273766398429871,-8.37722301483154,22.0108985900879,0.172065168619156,2.47150826454163,0.204412758350372,358.814605712891,1.87712359428406
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,3.68477416038513,1.0,24.0886878967285,0.878910422325134,0.121089570224285,306.78857421875,-0.0674963742494583,42.2669868469238,0.489912241697311,264.521575927734,-0.00439725071191788,0.0302427839487791,-1.53488481044769,10.5564117431641,12.0912961959839,0.624312400817871,-0.535760045051575,20.131311416626,0.0,0.0,0.0744587928056717,349.055541992188,1.05254864692688
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.875259459018707,1.0,13.5735864639282,0.143697962164879,0.85630202293396,39.1560249328613,-0.483261704444885,233.332366943359,0.0810972228646278,-194.176345825195,-0.120815426111221,0.0117880180478096,-32.9208030700684,3.21209812164307,36.1329002380371,0.25,-8.97053623199463,3.86641407012939,0.0,13.8313856124878,0.354643374681473,272.488403320312,0.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,6.27120351791382,0.774716436862946,22.1719303131104,0.624018549919128,0.375981479883194,245.628982543945,-0.373431235551834,147.995513916016,0.619785904884338,97.6334686279297,-0.0601407885551453,0.0404749810695648,-23.6728897094727,15.9319438934326,39.6048316955566,0.326332598924637,-9.31822967529297,16.448070526123,0.225283563137054,11.9515466690063,0.305621832609177,304.947387695312,2.65274477005005
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,14.5370645523071,0.927396476268768,46.3934478759766,0.587579607963562,0.412420362234116,396.014404296875,-0.773068785667419,277.961334228516,1.10139918327332,118.053092956543,-0.0394958071410656,0.0320028178393841,-26.6192150115967,21.5691223144531,48.1883354187012,0.206901207566261,-17.9407043457031,28.3665542602539,0.0726035013794899,1.79715502262115,0.112210899591446,625.042724609375,1.69047009944916
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,21.3502998352051,0.870247900485992,59.2550659179688,0.411238044500351,0.588761925697327,370.155151367188,-1.13630294799805,529.944274902344,0.793684065341949,-159.789154052734,-0.062544085085392,0.0263525694608688,-56.2958946228027,23.719934463501,80.0158309936523,0.160559579730034,-50.6719017028809,27.0609321594238,0.129752099514008,1.8061591386795,0.138510793447495,783.309631347656,0.0261358674615622
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,16.0430889129639,0.877723932266235,42.071102142334,0.739699602127075,0.260300368070602,423.251953125,-0.451395839452744,148.942413330078,1.28273856639862,274.309539794922,-0.03741804510355,0.0490005351603031,-21.4103946685791,28.0378303527832,49.4482269287109,0.18721716105938,-12.2509069442749,27.094898223877,0.122276090085506,1.02369260787964,0.144377589225769,502.228668212891,1.00798666477203
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,9.6209774017334,0.88727867603302,34.0022735595703,0.841251969337463,0.158748045563698,374.770629882812,-0.200086817145348,70.7209167480469,1.06031811237335,304.049713134766,-0.0342537388205528,0.0484775044023991,-15.2597503662109,21.5963172912598,36.8560676574707,0.234623789787292,-6.7980899810791,22.977725982666,0.112721316516399,2.14908504486084,0.149167090654373,395.275146484375,5.70879507064819
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,25.151050567627,0.702281296253204,48.9844818115234,0.545051634311676,0.454948365688324,385.295288085938,-1.0501743555069,321.601593017578,1.25816309452057,63.6937141418457,-0.0871603563427925,0.0503319762647152,-61.6133842468262,35.579517364502,97.1929016113281,0.136571735143661,-43.5543098449707,32.3935203552246,0.297718703746796,2.20918369293213,0.187957257032394,496.440460205078,5.51496505737305
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,5.08446311950684,1.0,20.6723785400391,0.332686692476273,0.667313277721405,156.666152954102,-0.50849848985672,314.245849609375,0.253510117530823,-157.579681396484,-0.0754006505012512,0.0229279696941376,-35.5070724487305,10.7970561981201,46.304126739502,0.166287913918495,-16.7207050323486,7.04762077331543,0.0,7.39241361618042,0.171776577830315,470.911987304688,1.1560583114624
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,8.15983009338379,0.85029000043869,22.9055519104004,0.525390565395355,0.474609404802322,232.563232421875,-0.597479701042175,210.085037231445,0.661407470703125,22.4781932830811,-0.0723671689629555,0.0416450649499893,-32.033203125,18.4341163635254,50.4673194885254,0.227560520172119,-14.1794424057007,22.6784496307373,0.149710029363632,3.13664197921753,0.363705605268478,376.37939453125,0.320574879646301
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,35.0085372924805,0.934465706348419,65.7446517944336,0.506707668304443,0.493292331695557,468.664428710938,-1.25838720798492,456.256286621094,1.29260981082916,12.408145904541,-0.0619680769741535,0.0409227646887302,-57.315559387207,37.8503112792969,95.165870666504,0.0881693810224533,-53.0123481750488,33.4753456115723,0.0655342862010002,0.682959079742432,0.163326501846313,864.306701660156,2.70688199996948
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,14.5200004577637,,,,,,,,,,,,,,,0.0,,,,,
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.19467163085938,1.0,12.3071718215942,0.50596672296524,0.49403327703476,191.571792602539,-0.175123825669289,187.053497314453,0.179353967308998,4.51829767227173,-0.0680654942989349,0.0292602945119143,-25.7713184356689,11.0786876678467,36.8500061035156,0.476484477519989,-9.7576732635498,5.21282815933228,0.0,36.1017227172852,0.231378927826881,378.625305175781,11.6038112640381
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,,,147.243896484375,,,,,,,,,,,,,,,101.242111206055,,,,,
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,2.03876161575317,1.0,23.7659645080566,0.263700664043427,0.736299335956573,103.734214782715,-0.586156249046326,289.644409179688,0.209927946329117,-185.910202026367,-0.0859759747982025,0.0131748272106051,-33.8211097717285,5.18269538879395,39.0038070678711,0.159170120954514,-13.3045024871826,9.23403453826904,0.0,7.23917579650879,0.168065756559372,393.378631591797,0.475689738988876
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,9.85578060150146,0.896672308444977,55.6629981994629,0.757859289646149,0.242140710353851,498.384979248047,-0.362712353467941,159.237075805664,1.13522803783417,339.147888183594,-0.0431370697915554,0.0227896831929684,-28.3678894042969,14.9869976043701,43.3548851013184,0.198898956179619,-18.6553497314453,37.8150024414062,0.103327699005604,4.37292957305908,0.0994701981544495,589.671447753906,0.0375384427607059
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,12.5882043838501,0.921986162662506,58.516960144043,0.866670787334442,0.13332924246788,560.235534667969,-0.21172109246254,86.187026977539,1.37623584270477,474.048492431641,-0.023955937474966,0.0301252603530884,-15.4856576919556,19.4736480712891,34.9593048095703,0.238029047846794,-10.0102777481079,41.9590377807617,0.0780138447880745,2.14887881278992,0.180373340845108,595.992614746094,0.640992283821106
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,6.52407693862915,0.902188777923584,28.3567237854004,0.576237916946411,0.423762083053589,256.983917236328,-0.426537334918976,188.984512329102,0.58001172542572,67.9994049072266,-0.0467348694801331,0.0328027941286564,-20.8422756195068,14.6290111541748,35.4712867736816,0.259276390075684,-9.294997215271,16.0432777404785,0.0978112444281578,7.06638956069946,0.276717275381088,402.347686767578,1.75788176059723
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,4.66622352600098,1.0,7.45358610153198,0.433766335248947,0.566233694553375,140.624435424805,-0.168652877211571,183.569549560547,0.129197433590889,-42.9451141357422,-0.0843264386057854,0.0443972088396549,-27.3381233215332,14.3933076858521,41.7314300537109,0.5,-8.86285495758057,3.0264139175415,0.0,40.5810012817383,0.500762104988098,324.193969726562,26.362642288208
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,10.7646579742432,0.8998281955719,39.1591377258301,0.460704475641251,0.539295554161072,263.386871337891,-0.859131753444672,308.317749023438,0.733931243419647,-44.9308776855469,-0.0780456811189651,0.0329349376261234,-44.6190757751465,18.8290557861328,63.4481315612793,0.17981643974781,-25.5089302062988,25.7048625946045,0.100171774625778,0.768145203590393,0.287738502025604,514.435913085938,2.51503014564514
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,5.28194570541382,0.842821002006531,21.5499305725098,0.747627317905426,0.252372652292252,257.015289306641,-0.164042636752129,86.7593078613281,0.485958963632584,170.255981445312,-0.0364189594984055,0.0446937046945095,-12.5199127197266,15.3645610809326,27.8844738006592,0.553626418113708,-4.30402803421021,10.9320697784424,0.157179027795792,14.899486541748,0.335092812776566,289.740447998047,9.08826351165771
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,8.70902919769287,0.883571743965149,48.7018585205078,0.628232538700104,0.371767461299896,366.3701171875,-0.637865602970123,216.805847167969,1.07789945602417,149.564270019531,-0.0547937676310539,0.0256076958030462,-31.9544086456299,14.9337930679321,46.8882026672363,0.198552131652832,-18.6350421905518,28.8141403198242,0.11642824858427,1.96212518215179,0.209912270307541,515.27783203125,0.712957441806793
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,26.4327259063721,0.775157332420349,42.2583427429199,0.297619491815567,0.702380478382111,216.916442871094,-1.7702260017395,511.921691894531,0.750097393989563,-295.005249023438,-0.123513005673885,0.0497599318623543,-90.0209884643555,36.2669372558594,126.287925720215,0.124273128807545,-65.610725402832,22.5016555786133,0.22484265267849,2.29857158660889,0.187083646655083,564.964233398438,6.51894950866699
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,43.9945373535156,0.562338471412659,47.9651374816895,0.404345095157623,0.595654904842377,337.013671875,-1.95227551460266,496.466613769531,1.32525229454041,-159.452926635742,-0.10771132260561,0.0633297935128212,-89.775260925293,52.7841377258301,142.55940246582,0.105015479028225,-74.8259048461914,26.3548622131348,0.437661498785019,1.77050709724426,0.160280674695969,468.698028564453,0.0252030566334724
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,37.395565032959,0.826278686523438,66.7185134887695,0.809993088245392,0.190006911754608,669.458923339844,-0.484550923109055,157.040618896484,2.06562423706055,512.418273925781,-0.0489593110978603,0.0547437928617001,-40.4648475646973,45.245719909668,85.710563659668,0.124129474163055,-33.4441757202148,45.4814872741699,0.173721343278885,0.0,0.0743748992681503,682.9189453125,3.34659123420715
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,5.65778827667236,0.716679573059082,19.7967224121094,0.760520219802856,0.239479795098305,257.29931640625,-0.178211852908134,81.0208435058594,0.565950572490692,176.278472900391,-0.0577768720686436,0.0494300350546837,-19.5470809936523,16.7231769561768,36.2702598571777,0.467983245849609,-6.61317157745361,13.3452768325806,0.28332045674324,16.6595401763916,0.294441163539886,242.467132568359,10.6823720932007
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.97882032394409,0.915018677711487,33.5635528564453,0.506366193294525,0.493633806705475,233.835739135742,-0.709222912788391,227.956039428711,0.727515995502472,5.87971162796021,-0.0678005963563919,0.0280364565551281,-31.3097591400146,12.9470052719116,44.256763458252,0.216799408197403,-14.458589553833,22.3204498291016,0.0849813148379326,3.17971348762512,0.208002269268036,422.548095703125,0.183335930109024
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,17.1433849334717,0.785609781742096,42.5415153503418,0.455879926681519,0.544120073318481,305.936828613281,-1.13113868236542,365.153991699219,0.947701513767242,-59.2171478271484,-0.0905376151204109,0.0380657166242599,-60.7589645385742,25.5455532073975,86.3045196533203,0.124809250235558,-40.7747840881348,27.7584838867188,0.214390233159065,4.75937604904175,0.145843312144279,527.215515136719,0.353166311979294
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.56803274154663,0.571505606174469,26.2359294891357,0.536595523357391,0.463404446840286,196.256530761719,-0.439538776874542,169.487350463867,0.508960485458374,26.7691917419434,-0.0965991839766502,0.0191975776106119,-35.3305587768555,7.02139616012573,42.3519554138184,0.23528091609478,-12.9219360351562,23.884069442749,0.428494364023209,9.09932422637939,0.185918897390366,209.024688720703,0.0373812131583691
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,9.7889461517334,0.871823072433472,30.4855155944824,0.619051218032837,0.380948781967163,311.561462402344,-0.451186865568161,191.727203369141,0.733189821243286,119.834251403809,-0.0481572560966015,0.0386457405984402,-24.2370014190674,19.4499626159668,43.6869659423828,0.274749398231506,-12.1982088088989,16.7744846343994,0.128176912665367,7.12034130096436,0.239617377519608,438.778686523438,0.85906332731247
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,7.79379987716675,0.95555830001831,38.7706871032715,0.615771293640137,0.384228736162186,338.337860107422,-0.394499629735947,211.115921020508,0.632231593132019,127.22191619873,-0.0378933064639568,0.0258158799260855,-20.8206195831299,14.1846332550049,35.0052528381348,0.260456949472427,-11.4399681091309,23.1293125152588,0.0444417148828506,4.52468633651733,0.254628509283066,525.035095214844,0.856826364994049
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,15.8739576339722,0.758322715759277,40.1206893920898,0.666984558105469,0.333015412092209,395.226989746094,-0.669655561447144,197.330917358398,1.34122908115387,197.896072387695,-0.0592999383807182,0.0452088713645935,-35.1386451721191,26.7888736724854,61.9275207519531,0.15619558095932,-20.8216819763184,26.1133117675781,0.241677284240723,1.59248173236847,0.146454155445099,449.350128173828,2.72201943397522
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,6.6008768081665,1.0,20.6927585601807,0.402883797883987,0.597116231918335,179.245559692383,-0.612667262554169,265.660797119141,0.413376361131668,-86.4152297973633,-0.0676553100347519,0.0333475880324841,-30.1002769470215,14.8365535736084,44.9368286132812,0.112718388438225,-13.3918046951294,12.3072423934937,0.0,0.63740748167038,0.106836728751659,444.906372070312,2.44490933418274
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,7.44626092910767,0.929135978221893,32.4683074951172,0.688508987426758,0.311491012573242,289.019073486328,-0.370817601680756,130.756225585938,0.819642424583435,158.262832641602,-0.0423478037118912,0.0422575697302818,-17.7765617370605,17.7386837005615,35.5152473449707,0.253031075000763,-7.46216154098511,18.4716911315918,0.0708639994263649,3.4280948638916,0.108870349824429,390.0283203125,0.332364052534103
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,11.7585163116455,0.811755299568176,29.5943088531494,0.72453647851944,0.27546352148056,409.255035400391,-0.409554988145828,155.595794677734,1.07722997665405,253.659255981445,-0.0515058003365993,0.0368540287017822,-29.0930938720703,20.8170299530029,49.9101219177246,0.217999920248985,-16.4332580566406,22.6656913757324,0.188244700431824,7.31969165802002,0.204176470637321,458.520660400391,1.72726905345917
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,14.8362884521484,0.775736451148987,43.8631019592285,0.534006834030151,0.465993195772171,293.83056640625,-1.1481522321701,256.406921386719,1.3157297372818,37.423641204834,-0.0692941546440125,0.0490032471716404,-38.1282424926758,26.9634246826172,65.091667175293,0.132010400295258,-20.9795894622803,28.9768981933594,0.224263548851013,1.84215795993805,0.115948215126991,426.839294433594,0.0437569804489613
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,5.44619846343994,0.624446988105774,3.89558601379395,0.624446988105774,0.375553011894226,181.835311889648,-0.115114949643612,109.358840942383,0.191406220197678,72.4764785766602,-0.115114949643612,0.0642285570502281,-33.5208015441895,18.7029800415039,52.2237815856934,1.0,-9.76106071472168,3.14441394805908,0.375553011894226,109.358840942383,0.347584366798401,181.835311889648,27.6555805206299
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,6.99255561828613,0.976870834827423,43.7766532897949,0.771885812282562,0.228114157915115,434.793151855469,-0.247538730502129,128.493713378906,0.837614119052887,306.299438476562,-0.0209374092519283,0.0220382288098335,-11.7937669754028,12.4138450622559,24.207612991333,0.296367108821869,-6.64327430725098,35.4093475341797,0.0231291819363832,2.05940842628479,0.202039510011673,550.258483886719,0.0890401378273964
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,10.183274269104,0.967224597930908,54.6950302124023,0.619676113128662,0.38032391667366,423.014221191406,-0.634746074676514,259.623413085938,1.03421568870544,163.39079284668,-0.0429791249334812,0.021852795034647,-29.3391666412354,14.9175405502319,44.256706237793,0.161645844578743,-20.028018951416,31.6229686737061,0.0327754095196724,1.07721662521362,0.174224615097046,660.263916015625,0.0328747741878033
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,2.35901165008545,1.0,19.8279304504395,0.562796950340271,0.437203049659729,186.400451660156,-0.203263074159622,144.803268432617,0.261653810739517,41.5971755981445,-0.0754476115107536,0.0215050131082535,-24.9885292053223,7.12253999710083,32.1110687255859,0.373046219348907,-8.27629375457764,11.7720699310303,0.0,26.8394298553467,0.107733801007271,331.203704833984,2.25221109390259
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index 64a480e..c0698d1 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,440 @@
-SMILES,KierShape1,GraphShapeCoefficient,GeometricalDiameter,PolarSurfaceArea,KierShape2,FractionRotatableBonds,NumberOfBonds,NO2Groups,AliphaticOHGroups,MolarRefractivity,KierShape3,NumberOfHal,TopologicalDiameter,OSOGroups,HeavyBonds,HBD1,AromaticOHGroups,MolecularWeight,HydrophobicGroups,HBD2,RotatableBonds,SO2Groups,GeometricalRadius,HBA1,AromaticBonds,ZagrebIndex1,TopologicalRadius,LogP,NumberOfAtoms,HeteroCycles,HBA2,BasicGroups,AcidicGroups
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,14.9173553719008,8.0,0.0,39.94,6.01171875,0.136363636363636,22.0,0.0,0.0,81.446,3.12244897959184,3.0,9.0,0.0,22.0,0.0,0.0,364.972992897034,0.0,0.0,3.0,0.0,0.0,3.0,11.0,108.0,1.0,3.6642,20.0,2.0,4.0,0.0,0.0
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,10.5155555555556,8.0,0.0,6.48,4.68,0.0,15.0,0.0,0.0,54.6724,2.75,0.0,9.0,0.0,15.0,0.0,0.0,172.14599609375,0.0,0.0,0.0,0.0,0.0,2.0,0.0,70.0,1.0,2.1044,14.0,2.0,2.0,0.0,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,16.3718820861678,9.0,0.0,20.23,6.01171875,0.142857142857143,21.0,0.0,1.0,86.1928,3.27662105889352,5.0,10.0,0.0,21.0,1.0,0.0,361.417990684509,0.0,1.0,3.0,0.0,0.0,1.0,12.0,106.0,1.0,5.5995,20.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,27.24609375,13.0,0.0,163.12,15.0089232599643,0.3125,32.0,0.0,3.0,119.8474,10.2083333333333,0.0,14.0,0.0,32.0,3.0,0.0,424.308992385864,0.0,3.0,10.0,0.0,0.0,11.0,12.0,146.0,1.0,4.1805,31.0,0.0,11.0,2.0,0.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,14.409972299169,7.0,0.0,62.68,5.17479191438763,0.157894736842105,19.0,0.0,0.0,72.5092,2.65927977839335,4.0,8.0,0.0,19.0,0.0,0.0,339.993993759155,0.0,0.0,3.0,0.0,0.0,4.0,0.0,96.0,1.0,3.4588,18.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,11.0769230769231,7.0,0.0,69.19,5.671875,0.153846153846154,13.0,0.0,0.0,50.1564,3.7037037037037,1.0,8.0,0.0,13.0,2.0,0.0,189.56499671936,0.0,2.0,2.0,0.0,0.0,3.0,6.0,58.0,1.0,0.2324,13.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,11.0769230769231,7.0,0.0,49.36,5.0242214532872,0.230769230769231,13.0,0.0,0.0,47.6505,3.7037037037037,2.0,8.0,0.0,13.0,0.0,0.0,214.99099445343,0.0,1.0,3.0,0.0,0.0,2.0,6.0,60.0,1.0,1.1221,13.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,18.7810650887574,9.0,0.0,85.62,6.622248661511,0.192307692307692,26.0,0.0,0.0,76.5085,3.75887573964497,3.0,10.0,0.0,26.0,0.0,0.0,347.228992462158,0.0,0.0,5.0,2.0,0.0,4.0,11.0,134.0,1.0,4.2861,24.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,24.2711058263971,10.0,0.0,94.88,9.87128177393186,0.241379310344828,29.0,2.0,0.0,97.222,5.79561042524005,5.0,11.0,0.0,29.0,0.0,0.0,409.637989044189,0.0,0.0,7.0,0.0,0.0,5.0,12.0,144.0,1.0,6.3872,28.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,9.09090909090909,7.0,0.0,9.23,4.79289940828402,0.181818181818182,11.0,0.0,0.0,47.702,2.84444444444444,0.0,8.0,0.0,11.0,0.0,0.0,136.108996391296,0.0,0.0,2.0,0.0,0.0,1.0,6.0,48.0,1.0,2.7283,11.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,26.0357142857143,16.0,0.0,52.6,15.7889273356401,0.571428571428571,28.0,0.0,0.0,113.619,10.0535395597858,0.0,17.0,0.0,28.0,0.0,0.0,352.259990692139,12.0,0.0,16.0,0.0,0.0,4.0,6.0,124.0,1.0,6.43300000000001,28.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,19.3263888888889,9.0,0.0,37.95,7.92,0.208333333333333,24.0,0.0,0.0,83.921,4.15879017013232,5.0,10.0,0.0,24.0,0.0,0.0,396.528990745544,0.0,0.0,5.0,0.0,0.0,2.0,11.0,118.0,1.0,5.45548,23.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,2.0,0.0,40.46,1.85185185185185,0.166666666666667,6.0,0.0,2.0,27.4046,2.66666666666667,3.0,3.0,0.0,6.0,2.0,0.0,162.378995895386,0.0,2.0,1.0,0.0,0.0,2.0,0.0,30.0,1.0,1.5911,7.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,22.2908093278464,13.0,0.0,147.5,10.518626734843,0.259259259259259,27.0,0.0,1.0,93.1855,6.84297520661157,1.0,14.0,0.0,27.0,2.0,0.0,385.703993797302,0.0,2.0,7.0,2.0,0.0,9.0,12.0,128.0,1.0,2.0237,26.0,1.0,9.0,1.0,0.0
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,18.7810650887574,15.0,0.0,37.64,9.62975778546713,0.230769230769231,26.0,0.0,0.0,88.3976,5.76190476190476,1.0,16.0,0.0,26.0,1.0,0.0,305.226992607117,0.0,1.0,6.0,0.0,0.0,3.0,12.0,120.0,1.0,3.2229,24.0,2.0,3.0,1.0,0.0
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,16.0555555555556,9.0,0.0,115.41,7.55555555555556,0.388888888888889,18.0,1.0,0.0,73.655,5.26748971193416,0.0,10.0,0.0,18.0,0.0,0.0,277.152997016907,0.0,0.0,7.0,0.0,0.0,6.0,6.0,84.0,1.0,4.4449,18.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,23.280612244898,12.0,0.0,26.3,8.02469135802469,0.214285714285714,28.0,0.0,0.0,81.559,4.30221200804367,8.0,13.0,0.0,28.0,0.0,0.0,404.623987197876,3.0,0.0,6.0,0.0,0.0,2.0,6.0,146.0,1.0,5.5518,27.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,13.9591836734694,6.0,0.0,62.13,5.080078125,0.0476190476190476,21.0,0.0,0.0,66.215,2.27555555555556,1.0,7.0,0.0,21.0,0.0,0.0,249.155993461609,0.0,1.0,1.0,0.0,0.0,2.0,11.0,106.0,1.0,1.0113,19.0,2.0,4.0,0.0,1.0
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,15.39,7.0,0.0,94.48,5.78,0.15,20.0,0.0,0.0,61.8141,2.88,0.0,8.0,0.0,20.0,1.0,0.0,246.160994529724,2.0,2.0,3.0,0.0,0.0,5.0,6.0,100.0,1.0,-0.499399999999999,19.0,2.0,6.0,1.0,1.0
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,8.32,5.0,0.0,58.43,3.0,0.0,15.0,0.0,0.0,53.107,1.171875,0.0,6.0,0.0,15.0,0.0,0.0,182.18699836731,0.0,0.0,0.0,0.0,0.0,2.0,14.0,74.0,1.0,2.2524,13.0,2.0,4.0,0.0,0.0
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,6.0,3.0,0.0,69.67,3.2,0.4,5.0,0.0,0.0,21.6245,3.0,0.0,4.0,0.0,5.0,0.0,0.0,102.992999076843,0.0,0.0,2.0,0.0,0.0,4.0,0.0,20.0,1.0,0.9366,6.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,17.3553719008264,9.0,0.0,46.53,7.51300728407908,0.227272727272727,22.0,0.0,1.0,82.5358,3.85484830458061,2.0,10.0,0.0,22.0,1.0,0.0,311.078991889954,0.0,1.0,5.0,0.0,0.0,3.0,12.0,106.0,1.0,3.7924,21.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.55102040816327,6.0,0.0,20.23,4.48148148148148,0.0714285714285714,14.0,0.0,0.0,53.5428,2.26843100189036,0.0,7.0,0.0,14.0,1.0,1.0,160.130995750427,0.0,1.0,1.0,0.0,0.0,1.0,12.0,64.0,1.0,3.0592,13.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,12.0714285714286,7.0,0.0,41.82,5.18559556786704,0.142857142857143,14.0,0.0,1.0,57.2688,3.27272727272727,0.0,8.0,0.0,14.0,1.0,0.0,178.125995635986,0.0,1.0,2.0,0.0,0.0,3.0,6.0,66.0,1.0,2.5344,14.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,13.0666666666667,7.0,0.0,89.85,4.88842975206612,0.2,15.0,0.0,1.0,62.9998,3.2256,0.0,8.0,0.0,15.0,1.0,0.0,212.192997932434,0.0,1.0,3.0,0.0,0.0,5.0,5.0,74.0,1.0,1.8156,15.0,1.0,6.0,1.0,0.0
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,13.0666666666667,8.0,0.0,67.12,5.915,0.2,15.0,0.0,1.0,64.3128,3.5,0.0,9.0,0.0,15.0,1.0,0.0,210.19299697876,0.0,1.0,3.0,0.0,0.0,4.0,6.0,70.0,1.0,2.9479,15.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,23.280612244898,11.0,0.0,62.13,9.66686496133254,0.214285714285714,28.0,0.0,1.0,108.7353,5.9904,0.0,12.0,0.0,28.0,1.0,0.0,340.252991676331,0.0,1.0,6.0,0.0,0.0,5.0,12.0,138.0,1.0,4.7809,27.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,7.11111111111111,4.0,0.0,72.27,2.72222222222222,0.0,9.0,0.0,0.0,36.9316,1.70414201183432,0.0,5.0,0.0,9.0,3.0,1.0,116.078997612,0.0,1.0,0.0,0.0,0.0,3.0,6.0,42.0,1.0,0.5566,9.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,16.3718820861678,8.0,0.0,57.01,6.84,0.238095238095238,21.0,0.0,0.0,75.601,4.49632653061224,1.0,9.0,0.0,21.0,0.0,0.0,277.625993728638,3.0,0.0,5.0,0.0,0.0,4.0,11.0,102.0,1.0,3.1243,20.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,15.39,8.0,0.0,20.31,5.78,0.15,20.0,0.0,0.0,64.4482,3.19113573407202,5.0,9.0,0.0,20.0,0.0,0.0,302.037991523743,0.0,0.0,3.0,0.0,0.0,2.0,6.0,100.0,1.0,3.5794,19.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,13.0666666666667,8.0,0.0,110.36,5.36507936507936,0.2,15.0,0.0,1.0,55.1572,3.8109640831758,0.0,9.0,0.0,15.0,2.0,0.0,220.16499710083,0.0,1.0,3.0,2.0,0.0,6.0,6.0,72.0,1.0,1.5987,15.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,20.7270408163265,12.0,0.0,91.8,9.0,0.107142857142857,28.0,0.0,0.0,98.2218,4.54320987654321,3.0,13.0,0.0,28.0,1.0,1.0,398.571990966797,0.0,1.0,3.0,0.0,0.0,5.0,18.0,136.0,1.0,3.94878,26.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,7.11111111111111,4.0,0.0,69.86,3.2396694214876,0.111111111111111,9.0,0.0,1.0,31.4895,2.0,0.0,5.0,0.0,9.0,2.0,0.0,118.074997901917,0.0,2.0,1.0,0.0,0.0,4.0,6.0,40.0,1.0,0.36,9.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,14.0,7.0,0.0,87.16,6.47750865051903,0.384615384615385,13.0,0.0,1.0,52.4543,5.48096885813149,0.0,8.0,0.0,13.0,1.0,0.0,209.052996635437,0.0,1.0,5.0,0.0,0.0,6.0,0.0,60.0,1.0,1.894,14.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,6.0,2.0,0.0,40.13,2.22222222222222,0.2,5.0,0.0,0.0,20.5075,3.0,0.0,3.0,0.0,5.0,0.0,0.0,80.0419979095459,0.0,1.0,1.0,0.0,0.0,1.0,0.0,22.0,1.0,-0.6876,6.0,0.0,2.0,0.0,1.0
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,21.2403746097815,15.0,0.0,67.87,9.42768595041322,0.161290322580645,31.0,0.0,0.0,101.4819,4.85492674518816,0.0,16.0,0.0,31.0,1.0,0.0,356.251991271973,0.0,1.0,5.0,0.0,0.0,6.0,18.0,150.0,1.0,4.6379,28.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,27.24609375,14.0,0.0,107.65,11.9234404536862,0.3125,32.0,1.0,0.0,103.3025,7.77520661157025,4.0,15.0,0.0,32.0,0.0,0.0,446.655987739563,0.0,0.0,10.0,0.0,0.0,7.0,12.0,156.0,1.0,5.6909,31.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,19.0,8.0,0.0,138.26,9.83364839319471,0.611111111111111,18.0,0.0,0.0,77.791,7.3728,0.0,9.0,0.0,18.0,0.0,0.0,311.21199798584,0.0,0.0,11.0,0.0,0.0,8.0,0.0,82.0,1.0,2.7724,19.0,0.0,8.0,0.0,0.0
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,28.9940828402367,15.0,0.0,106.97,11.6230968112611,0.230769230769231,39.0,0.0,0.0,112.6074,6.11248197404262,4.0,16.0,0.0,39.0,0.0,0.0,510.702986717224,0.0,0.0,9.0,0.0,0.0,10.0,12.0,196.0,1.0,3.4668,36.0,1.0,10.0,0.0,0.0
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,23.280612244898,12.0,0.0,152.55,10.15625,0.25,28.0,0.0,1.0,94.5943,5.9904,0.0,13.0,0.0,28.0,1.0,0.0,378.26099395752,0.0,1.0,7.0,2.0,0.0,11.0,12.0,136.0,1.0,1.7951,27.0,1.0,11.0,1.0,0.0
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,12.0714285714286,6.0,0.0,20.31,5.77777777777778,0.285714285714286,14.0,0.0,0.0,59.784,3.27272727272727,1.0,7.0,0.0,14.0,0.0,0.0,197.579995155334,0.0,0.0,4.0,0.0,0.0,2.0,6.0,64.0,1.0,2.6668,14.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,11.0769230769231,7.0,0.0,49.36,5.0242214532872,0.230769230769231,13.0,0.0,0.0,47.3775,3.7037037037037,1.0,8.0,0.0,13.0,0.0,0.0,191.548995018005,0.0,1.0,3.0,0.0,0.0,2.0,6.0,60.0,1.0,0.7771,13.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,10.0833333333333,5.0,0.0,83.87,4.296875,0.25,12.0,1.0,1.0,42.8718,2.25,0.0,6.0,0.0,12.0,1.0,0.0,162.083996772766,0.0,1.0,3.0,0.0,0.0,4.0,5.0,56.0,1.0,0.6152,12.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,9.55102040816327,7.0,0.0,12.03,5.0242214532872,0.142857142857143,14.0,0.0,0.0,56.1667,3.0,0.0,8.0,0.0,14.0,1.0,0.0,158.138996124268,0.0,1.0,2.0,0.0,0.0,1.0,12.0,62.0,1.0,3.4302,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,18.3402646502836,10.0,0.0,55.24,7.26643598615917,0.217391304347826,23.0,0.0,1.0,72.9938,4.52111838191553,3.0,11.0,0.0,23.0,1.0,0.0,297.170991897583,2.0,1.0,5.0,0.0,0.0,4.0,12.0,114.0,1.0,3.2671,22.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,27.24609375,15.0,0.0,107.65,11.9234404536862,0.3125,32.0,1.0,0.0,103.3025,7.77520661157025,4.0,16.0,0.0,32.0,0.0,0.0,446.655987739563,0.0,0.0,10.0,0.0,0.0,7.0,12.0,156.0,1.0,5.6909,31.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,18.05,7.0,0.0,52.9,9.10650887573964,0.35,20.0,0.0,1.0,84.0088,5.05785123966942,1.0,8.0,0.0,20.0,1.0,0.0,275.629993438721,0.0,1.0,7.0,0.0,0.0,4.0,6.0,92.0,1.0,3.3171,20.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,18.3402646502836,11.0,0.0,13.67,7.71349862258953,0.217391304347826,23.0,0.0,0.0,93.2019,5.8641975308642,0.0,12.0,0.0,23.0,1.0,0.0,270.225993156433,1.0,1.0,5.0,0.0,0.0,1.0,6.0,112.0,1.0,4.424,22.0,1.0,1.0,1.0,0.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,14.0625,8.0,0.0,89.75,6.07438016528926,0.1875,16.0,0.0,0.0,60.8114,4.81663516068053,1.0,9.0,0.0,16.0,2.0,0.0,227.593996047974,0.0,2.0,3.0,0.0,0.0,5.0,6.0,76.0,1.0,1.09278,16.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,14.0,8.0,0.0,110.96,8.32,0.692307692307692,13.0,0.0,0.0,73.22,7.04,0.0,9.0,0.0,13.0,0.0,0.0,255.261001586914,0.0,0.0,9.0,0.0,0.0,5.0,0.0,56.0,1.0,4.4208,14.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,22.2908093278464,12.0,0.0,49.41,9.46745562130178,0.259259259259259,27.0,0.0,0.0,105.1247,6.26086956521739,0.0,13.0,0.0,27.0,1.0,0.0,324.253992080688,0.0,1.0,7.0,0.0,0.0,4.0,12.0,132.0,1.0,4.4515,26.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,18.3402646502836,12.0,0.0,83.64,9.33333333333333,0.217391304347826,23.0,0.0,2.0,84.7056,6.57439446366782,0.0,13.0,0.0,23.0,2.0,0.0,284.18599319458,0.0,2.0,5.0,0.0,0.0,6.0,12.0,106.0,1.0,3.8114,22.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,22.0416666666667,17.0,0.0,96.22,13.2366230677765,0.583333333333333,24.0,0.0,3.0,90.5634,9.33333333333333,0.0,18.0,0.0,24.0,3.0,0.0,312.19199180603,10.0,3.0,14.0,0.0,0.0,6.0,0.0,106.0,1.0,1.932,24.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,17.0526315789474,8.0,0.0,98.61,7.69526627218935,0.368421052631579,19.0,0.0,0.0,79.487,4.79500520291363,0.0,9.0,0.0,19.0,0.0,0.0,285.179997444153,0.0,0.0,7.0,0.0,0.0,7.0,6.0,90.0,1.0,3.1779,19.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,19.3263888888889,10.0,0.0,57.12,10.0957336108221,0.291666666666667,24.0,0.0,0.0,87.515,5.5,0.0,11.0,0.0,24.0,0.0,0.0,294.200992584229,0.0,0.0,7.0,0.0,0.0,5.0,12.0,110.0,1.0,3.0975,23.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,16.0555555555556,8.0,0.0,104.6,7.55555555555556,0.388888888888889,18.0,0.0,0.0,71.736,4.89795918367347,0.0,9.0,0.0,18.0,0.0,0.0,275.160997390747,0.0,0.0,7.0,0.0,0.0,7.0,6.0,84.0,1.0,2.9844,18.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,13.0,9.0,0.0,46.26,8.59171597633136,0.583333333333333,12.0,0.0,1.0,55.6025,9.91735537190083,0.0,10.0,0.0,12.0,2.0,0.0,168.110996246338,1.0,2.0,7.0,0.0,0.0,3.0,0.0,50.0,1.0,-0.1384,13.0,0.0,3.0,1.0,0.0
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,15.0588235294118,8.0,0.0,107.54,8.16326530612245,0.411764705882353,17.0,1.0,2.0,63.4203,5.0176,0.0,9.0,0.0,17.0,3.0,0.0,228.11899471283,0.0,3.0,7.0,0.0,0.0,6.0,6.0,76.0,1.0,0.8933,17.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.69421487603306,4.0,0.0,79.93,2.56,0.0,11.0,0.0,0.0,46.872,1.2409972299169,0.0,5.0,0.0,11.0,1.0,0.0,162.218000411987,0.0,1.0,0.0,0.0,0.0,2.0,10.0,52.0,1.0,2.585,10.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,13.9591836734694,6.0,0.0,54.74,3.79985390796202,0.0,21.0,0.0,0.0,77.4985,1.28,6.0,7.0,0.0,21.0,0.0,0.0,400.88099193573,0.0,0.0,0.0,0.0,0.0,3.0,0.0,116.0,1.0,4.5555,19.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,22.68,13.0,0.0,148.45,9.87128177393186,0.233333333333333,30.0,0.0,1.0,98.06,6.25,0.0,14.0,0.0,30.0,2.0,0.0,388.275993347168,0.0,2.0,7.0,2.0,0.0,10.0,12.0,146.0,1.0,2.2538,28.0,2.0,10.0,1.0,0.0
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,20.3136,12.0,0.0,126.08,9.08734693877551,0.36,25.0,0.0,0.0,92.0715,5.25,0.0,13.0,0.0,25.0,0.0,0.0,353.210995674133,0.0,0.0,9.0,0.0,0.0,8.0,10.0,120.0,1.0,3.5413,24.0,2.0,9.0,0.0,0.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,12.0,7.0,0.0,79.48,5.61224489795918,0.363636363636364,11.0,0.0,1.0,53.1588,6.25,0.0,8.0,0.0,11.0,1.0,0.0,176.15599822998,0.0,1.0,4.0,0.0,0.0,5.0,0.0,50.0,1.0,1.6742,12.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,13.4320987654321,7.0,0.0,97.8,4.59183673469388,0.111111111111111,18.0,0.0,1.0,59.7012,2.56,0.0,8.0,0.0,18.0,1.0,0.0,240.202997207642,0.0,1.0,2.0,0.0,0.0,6.0,5.0,92.0,1.0,1.0287,17.0,2.0,7.0,0.0,0.0
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,4.0,1.0,0.0,57.2,1.33333333333333,0.0,3.0,0.0,0.0,10.9865,0.0,1.0,2.0,0.0,3.0,0.0,0.0,127.90099811554,0.0,1.0,0.0,0.0,0.0,2.0,0.0,12.0,1.0,0.4892,4.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,19.047619047619,8.0,0.0,103.67,7.51300728407908,0.285714285714286,21.0,2.0,0.0,86.1617,5.0,0.0,9.0,0.0,21.0,1.0,0.0,274.170993804932,1.0,1.0,6.0,0.0,0.0,5.0,6.0,104.0,1.0,5.0573,21.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,14.0625,8.0,0.0,158.02,6.07438016528926,0.375,16.0,0.0,0.0,69.046,3.76923076923077,0.0,9.0,0.0,16.0,0.0,0.0,291.251001358032,0.0,0.0,6.0,0.0,0.0,7.0,5.0,76.0,1.0,2.172,16.0,1.0,9.0,0.0,0.0
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,9.09090909090909,5.0,0.0,44.48,4.13265306122449,0.181818181818182,11.0,0.0,0.0,43.9584,2.21453287197232,0.0,6.0,0.0,11.0,1.0,0.0,142.09299659729,0.0,0.0,2.0,0.0,0.0,3.0,6.0,50.0,1.0,1.286,11.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,6.0,3.0,0.0,60.69,3.2,0.4,5.0,0.0,3.0,20.1784,3.0,0.0,4.0,0.0,5.0,3.0,0.0,84.0299978256226,0.0,3.0,2.0,0.0,0.0,3.0,0.0,20.0,1.0,-1.6681,6.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,9.55102040816327,6.0,0.0,0.0,4.48148148148148,0.0714285714285714,14.0,0.0,0.0,56.888,2.47933884297521,1.0,7.0,0.0,14.0,0.0,0.0,179.584995269775,0.0,0.0,1.0,0.0,0.0,0.0,12.0,64.0,1.0,4.007,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,7.11111111111111,4.0,0.0,65.07,2.72222222222222,0.0,9.0,0.0,0.0,41.9721,1.70414201183432,0.0,5.0,0.0,9.0,1.0,0.0,152.203001022339,0.0,1.0,0.0,0.0,0.0,3.0,0.0,42.0,1.0,0.8867,9.0,1.0,3.0,1.0,0.0
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,27.585306122449,17.0,0.0,68.55,13.921231326392,0.285714285714286,35.0,0.0,0.0,118.057,8.56123662306778,2.0,18.0,0.0,35.0,0.0,0.0,428.28498840332,2.0,0.0,10.0,0.0,0.0,5.0,18.0,164.0,1.0,6.62798000000001,33.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,17.8112,11.0,0.0,35.83,8.90909090909091,0.2,25.0,0.0,1.0,95.4168,5.23497917906008,1.0,12.0,0.0,25.0,1.0,0.0,307.67499256134,2.0,1.0,5.0,0.0,0.0,3.0,12.0,116.0,1.0,5.3303,23.0,0.0,3.0,1.0,0.0
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,23.6586888657648,14.0,0.0,26.3,9.24038026256225,0.225806451612903,31.0,0.0,0.0,107.163,5.08680462241333,4.0,15.0,0.0,31.0,0.0,0.0,400.697988510132,3.0,0.0,7.0,0.0,0.0,2.0,12.0,156.0,1.0,6.66240000000001,29.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,11.484375,6.0,0.0,53.02,4.47258979206049,0.0625,16.0,0.0,0.0,56.78,2.24,2.0,7.0,0.0,16.0,0.0,0.0,237.020994186401,0.0,1.0,1.0,0.0,0.0,2.0,11.0,78.0,1.0,1.9051,15.0,1.0,3.0,0.0,1.0
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,14.0625,7.0,0.0,69.59,5.55765595463138,0.25,16.0,0.0,0.0,70.629,3.49519890260631,3.0,8.0,0.0,16.0,0.0,0.0,313.48499584198,0.0,0.0,4.0,0.0,0.0,4.0,6.0,78.0,1.0,5.1935,16.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,17.0526315789474,7.0,0.0,74.3,6.18549346016647,0.263157894736842,19.0,0.0,0.0,79.445,4.79500520291363,3.0,8.0,0.0,19.0,0.0,0.0,334.159996032715,0.0,0.0,5.0,2.0,0.0,5.0,6.0,96.0,1.0,4.3952,19.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,8.59171597633136,6.0,0.0,0.0,4.296875,0.0769230769230769,13.0,0.0,0.0,51.878,2.25,0.0,7.0,0.0,13.0,0.0,0.0,144.131996154785,0.0,0.0,1.0,0.0,0.0,0.0,12.0,58.0,1.0,3.3536,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,15.39,9.0,0.0,42.52,5.78,0.1,20.0,0.0,0.0,78.42,3.19113573407202,4.0,10.0,0.0,20.0,0.0,0.0,350.008993148804,0.0,0.0,2.0,2.0,0.0,2.0,12.0,100.0,1.0,6.2138,19.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.16666666666667,2.0,0.0,68.32,1.63265306122449,0.0,6.0,0.0,0.0,18.7931,0.979591836734694,0.0,3.0,0.0,6.0,3.0,0.0,80.0499992370605,0.0,3.0,0.0,0.0,0.0,2.0,5.0,26.0,1.0,-0.7827,6.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,20.3136,9.0,0.0,46.61,9.62975778546713,0.28,25.0,0.0,0.0,95.026,5.25,0.0,10.0,0.0,25.0,0.0,0.0,302.223992347717,0.0,0.0,7.0,0.0,0.0,4.0,12.0,118.0,1.0,3.4406,24.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,17.3553719008264,9.0,0.0,61.21,7.05078125,0.136363636363636,22.0,0.0,0.0,85.5184,4.48753462603878,0.0,10.0,0.0,22.0,0.0,0.0,282.26299571991,0.0,0.0,3.0,0.0,0.0,5.0,6.0,108.0,1.0,4.1851,21.0,1.0,5.0,1.0,0.0
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,18.0,8.0,0.0,74.88,8.22684310018904,0.470588235294118,17.0,0.0,0.0,69.1905,5.26748971193416,1.0,9.0,0.0,17.0,0.0,0.0,280.538994789124,0.0,0.0,8.0,0.0,0.0,6.0,0.0,80.0,1.0,2.7426,18.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769230769231,5.0,0.0,91.64,4.48148148148148,0.153846153846154,13.0,2.0,0.0,48.823,2.72108843537415,0.0,6.0,0.0,13.0,0.0,0.0,176.086996078491,0.0,0.0,2.0,0.0,0.0,4.0,6.0,62.0,1.0,2.8578,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,14.409972299169,7.0,0.0,46.61,5.17479191438763,0.105263157894737,19.0,0.0,0.0,65.8312,2.65927977839335,2.0,8.0,0.0,19.0,0.0,0.0,277.041993141174,0.0,0.0,2.0,0.0,0.0,4.0,6.0,96.0,1.0,3.4863,18.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,12.0714285714286,6.0,0.0,52.6,5.77777777777778,0.285714285714286,14.0,0.0,0.0,49.121,2.99432892249527,0.0,7.0,0.0,14.0,0.0,0.0,184.105995178223,0.0,0.0,4.0,0.0,0.0,4.0,6.0,64.0,1.0,1.2598,14.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,18.7810650887574,11.0,0.0,63.68,6.9575,0.192307692307692,26.0,0.0,0.0,86.2782,3.24107142857143,0.0,12.0,0.0,26.0,0.0,0.0,306.211992263794,5.0,0.0,5.0,0.0,0.0,5.0,0.0,132.0,1.0,2.9028,24.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,18.05,12.0,0.0,52.6,10.6875,0.5,20.0,0.0,0.0,76.823,6.54934601664685,0.0,13.0,0.0,20.0,0.0,0.0,256.171993255615,4.0,0.0,10.0,0.0,0.0,4.0,6.0,88.0,1.0,3.6004,20.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,7.11111111111111,4.0,0.0,0.0,3.2396694214876,0.111111111111111,9.0,0.0,0.0,40.531,2.0,0.0,5.0,0.0,9.0,0.0,0.0,108.098997116089,0.0,0.0,1.0,0.0,0.0,0.0,6.0,40.0,1.0,2.81,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,19.3263888888889,9.0,0.0,123.04,8.39273356401384,0.333333333333333,24.0,0.0,0.0,94.5842,4.15879017013232,1.0,10.0,0.0,24.0,0.0,0.0,376.71799659729,0.0,0.0,8.0,0.0,0.0,7.0,6.0,116.0,1.0,4.4667,23.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,10.0833333333333,4.0,0.0,20.23,3.39506172839506,0.0,12.0,0.0,0.0,53.1568,1.5625,5.0,5.0,0.0,12.0,1.0,1.0,265.329993247986,0.0,1.0,0.0,0.0,0.0,1.0,6.0,60.0,1.0,4.6592,12.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,21.301775147929,15.0,0.0,77.38,12.3984375,0.423076923076923,26.0,0.0,0.0,104.336,8.04432132963989,1.0,16.0,0.0,26.0,0.0,0.0,355.740993499756,6.0,0.0,11.0,0.0,0.0,5.0,12.0,116.0,1.0,6.3895,25.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,16.3718820861678,9.0,0.0,29.54,7.85204081632653,0.285714285714286,21.0,0.0,0.0,81.966,4.02337472607743,0.0,10.0,0.0,21.0,0.0,0.0,250.191993713379,0.0,0.0,6.0,0.0,0.0,3.0,11.0,98.0,1.0,3.4755,20.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,21.7027348394768,11.0,0.0,48.0,10.6837606837607,0.206896551724138,29.0,0.0,0.0,103.2562,5.75778546712803,1.0,12.0,0.0,29.0,0.0,0.0,365.686990737915,0.0,0.0,6.0,0.0,0.0,5.0,12.0,136.0,1.0,3.5856,27.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,17.0526315789474,7.0,0.0,29.54,8.3232,0.368421052631579,19.0,0.0,0.0,80.101,4.23140495867769,1.0,8.0,0.0,19.0,0.0,0.0,261.622993469238,0.0,0.0,7.0,0.0,0.0,3.0,6.0,88.0,1.0,3.1641,19.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,13.0,5.0,0.0,54.57,4.48148148148148,0.416666666666667,12.0,0.0,0.0,58.7885,4.1522491349481,4.0,6.0,0.0,12.0,0.0,0.0,373.727994918823,0.0,0.0,5.0,0.0,0.0,4.0,0.0,60.0,1.0,3.6512,13.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,23.6586888657648,14.0,0.0,59.32,10.08,0.225806451612903,31.0,0.0,0.0,107.912,5.43751795461074,3.0,15.0,0.0,31.0,0.0,0.0,416.149989128113,3.0,0.0,7.0,0.0,0.0,4.0,12.0,152.0,1.0,6.31708,29.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,17.3553719008264,9.0,0.0,73.21,7.05078125,0.136363636363636,22.0,0.0,1.0,75.8302,4.05,2.0,10.0,0.0,22.0,1.0,0.0,317.066992759705,0.0,1.0,3.0,0.0,0.0,6.0,6.0,108.0,1.0,3.0873,21.0,1.0,6.0,1.0,0.0
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,17.0526315789474,8.0,0.0,95.37,7.69526627218935,0.368421052631579,19.0,0.0,0.0,79.249,5.47919143876338,0.0,9.0,0.0,19.0,0.0,0.0,283.183997154236,0.0,0.0,7.0,0.0,0.0,6.0,6.0,90.0,1.0,4.2353,19.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,12.0714285714286,7.0,0.0,76.43,5.77777777777778,0.357142857142857,14.0,0.0,0.0,68.977,3.96,0.0,8.0,0.0,14.0,0.0,0.0,231.217000007629,0.0,0.0,5.0,0.0,0.0,3.0,6.0,64.0,1.0,4.7952,14.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,12.4567474048443,8.0,0.0,67.12,6.07438016528926,0.117647058823529,17.0,0.0,1.0,67.2758,3.49519890260631,0.0,9.0,0.0,17.0,1.0,0.0,222.203996658325,0.0,1.0,2.0,0.0,0.0,4.0,6.0,78.0,1.0,3.2695,16.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,19.3222354340071,12.0,0.0,69.81,7.78799351000541,0.137931034482759,29.0,0.0,0.0,91.3241,3.56033324375168,1.0,13.0,0.0,29.0,1.0,0.0,337.224991798401,0.0,2.0,4.0,0.0,0.0,3.0,11.0,144.0,1.0,1.198,26.0,2.0,5.0,1.0,1.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,9.2421875,6.0,0.0,6.48,3.86776859504132,0.0,16.0,0.0,0.0,52.5584,1.64828303850156,0.0,7.0,0.0,16.0,0.0,0.0,172.14599609375,0.0,0.0,0.0,0.0,0.0,2.0,0.0,76.0,1.0,1.8584,14.0,3.0,2.0,0.0,0.0
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,18.3402646502836,9.0,0.0,46.53,7.71349862258953,0.217391304347826,23.0,0.0,1.0,92.5108,4.30839002267574,2.0,10.0,0.0,23.0,1.0,0.0,411.991991996765,0.0,1.0,5.0,0.0,0.0,3.0,12.0,112.0,1.0,4.3991,22.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,14.0,7.0,0.0,80.87,6.47750865051903,0.461538461538462,13.0,0.0,0.0,48.4825,5.48096885813149,0.0,8.0,0.0,13.0,0.0,0.0,211.044996261597,0.0,0.0,6.0,0.0,0.0,6.0,0.0,60.0,1.0,1.4807,14.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,20.0,16.0,0.0,88.2,15.39,0.789473684210526,19.0,0.0,0.0,82.7198,19.0588235294118,0.0,17.0,0.0,19.0,3.0,0.0,254.183994293213,8.0,2.0,15.0,0.0,0.0,5.0,0.0,78.0,1.0,2.9336,20.0,0.0,5.0,2.0,0.0
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,18.3402646502836,11.0,0.0,43.37,6.85714285714286,0.217391304347826,23.0,0.0,0.0,85.846,3.44047080126754,0.0,12.0,0.0,23.0,0.0,0.0,276.205992698669,3.0,0.0,5.0,0.0,0.0,3.0,0.0,116.0,1.0,3.4492,22.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,23.280612244898,17.0,0.0,57.65,11.2534626038781,0.357142857142857,28.0,0.0,0.0,91.712,8.09951325040563,3.0,18.0,0.0,28.0,0.0,0.0,363.205989837646,2.0,0.0,10.0,0.0,0.0,5.0,12.0,132.0,1.0,5.0033,27.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,23.280612244898,13.0,0.0,148.45,10.6837606837607,0.285714285714286,28.0,0.0,1.0,96.082,6.77953825260299,1.0,14.0,0.0,28.0,2.0,0.0,399.706993103027,0.0,2.0,8.0,2.0,0.0,10.0,12.0,134.0,1.0,2.9201,27.0,1.0,10.0,1.0,0.0
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,22.2908093278464,12.0,0.0,164.57,9.97229916897507,0.222222222222222,27.0,0.0,1.0,88.31,6.26086956521739,0.0,13.0,0.0,27.0,2.0,0.0,366.249994277954,0.0,2.0,6.0,2.0,0.0,10.0,12.0,130.0,1.0,1.1927,26.0,1.0,10.0,1.0,0.0
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,10.5155555555556,7.0,0.0,39.67,5.18559556786704,0.2,15.0,0.0,0.0,62.3268,2.5344,0.0,8.0,0.0,15.0,2.0,0.0,172.14599609375,0.0,1.0,3.0,0.0,0.0,1.0,11.0,68.0,1.0,1.4936,14.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,18.7810650887574,10.0,0.0,22.0,7.70914127423823,0.115384615384615,26.0,0.0,0.0,87.557,4.41145833333333,3.0,11.0,0.0,26.0,0.0,0.0,315.20899105072,0.0,0.0,3.0,0.0,0.0,1.0,18.0,128.0,1.0,4.7381,24.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,20.3136,11.0,0.0,64.28,8.58950617283951,0.24,25.0,1.0,0.0,82.961,5.49702541914548,4.0,12.0,0.0,25.0,0.0,0.0,350.614990234375,0.0,0.0,6.0,0.0,0.0,4.0,12.0,122.0,1.0,5.9812,24.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,12.0714285714286,7.0,0.0,62.25,5.18559556786704,0.214285714285714,14.0,0.0,0.0,50.4555,3.59183673469388,3.0,8.0,0.0,14.0,0.0,0.0,252.439993858337,0.0,1.0,3.0,0.0,0.0,3.0,6.0,66.0,1.0,1.1705,14.0,1.0,4.0,0.0,1.0
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,10.0833333333333,5.0,0.0,107.22,3.80622837370242,0.166666666666667,12.0,0.0,4.0,35.2562,1.8595041322314,0.0,6.0,0.0,12.0,4.0,0.0,168.059995651245,0.0,4.0,2.0,0.0,0.0,6.0,0.0,58.0,1.0,-1.4074,12.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,8.1,4.0,0.0,66.15,3.40828402366864,0.1,10.0,0.0,0.0,35.8714,1.99111111111111,0.0,5.0,0.0,10.0,1.0,0.0,130.081996917725,0.0,1.0,1.0,0.0,0.0,2.0,6.0,46.0,1.0,-0.3677,10.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,20.3136,8.0,0.0,94.88,8.13148283418554,0.32,25.0,2.0,0.0,84.316,4.80340264650284,3.0,9.0,0.0,25.0,0.0,0.0,331.164991378784,3.0,0.0,8.0,0.0,0.0,5.0,6.0,124.0,1.0,5.1946,24.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,13.0666666666667,7.0,0.0,88.27,5.36507936507936,0.2,15.0,0.0,0.0,49.8159,3.2256,3.0,8.0,0.0,15.0,1.0,0.0,249.991993904114,0.0,1.0,3.0,0.0,0.0,4.0,6.0,72.0,1.0,0.2384,15.0,1.0,5.0,0.0,1.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.125,4.0,0.0,26.02,2.52,0.0,8.0,0.0,0.0,35.8644,1.8,1.0,5.0,0.0,8.0,1.0,0.0,121.525997161865,0.0,0.0,0.0,0.0,0.0,1.0,6.0,36.0,1.0,1.9222,8.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,6.0,2.0,0.0,0.0,2.22222222222222,0.0,5.0,0.0,0.0,63.106,3.0,4.0,3.0,0.0,5.0,0.0,0.0,531.637996673584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,1.0,3.853,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,11.484375,8.0,0.0,38.83,4.47258979206049,0.25,16.0,0.0,0.0,55.3,1.96875,0.0,9.0,0.0,16.0,0.0,0.0,192.128994941711,0.0,0.0,4.0,0.0,0.0,3.0,6.0,78.0,1.0,1.8637,15.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,25.1036734693878,10.0,0.0,182.82,8.29369797859691,0.0285714285714286,35.0,0.0,4.0,111.3691,3.37035123966942,0.0,11.0,0.0,35.0,7.0,1.0,420.247989654541,1.0,6.0,1.0,0.0,0.0,9.0,6.0,186.0,1.0,-1.7881,32.0,0.0,9.0,1.0,0.0
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,6.0,3.0,0.0,80.67,3.2,0.4,5.0,0.0,0.0,21.4513,5.33333333333333,0.0,4.0,0.0,5.0,1.0,0.0,102.992999076843,0.0,1.0,2.0,0.0,0.0,4.0,0.0,20.0,1.0,0.6726,6.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,12.0,6.0,0.0,45.61,7.63888888888889,0.636363636363636,11.0,0.0,0.0,55.683,5.32544378698225,0.0,7.0,0.0,11.0,0.0,0.0,170.171998023987,2.0,0.0,7.0,0.0,0.0,3.0,0.0,46.0,1.0,2.9815,12.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,21.0434782608696,7.0,0.0,94.88,7.92,0.260869565217391,23.0,2.0,0.0,81.839,4.98866213151927,3.0,8.0,0.0,23.0,0.0,0.0,319.153991699219,0.0,0.0,6.0,0.0,0.0,5.0,6.0,116.0,1.0,5.1914,23.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,15.39,9.0,0.0,0.0,6.18549346016647,0.15,20.0,0.0,0.0,85.037,3.98615916955017,5.0,10.0,0.0,20.0,0.0,0.0,345.418991088867,0.0,0.0,3.0,0.0,0.0,0.0,12.0,98.0,1.0,6.4955,19.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,12.4567474048443,6.0,0.0,74.86,4.3491124260355,0.0588235294117647,17.0,0.0,0.0,54.7336,2.20415224913495,0.0,7.0,0.0,17.0,1.0,0.0,228.187996864319,0.0,1.0,1.0,2.0,0.0,5.0,6.0,86.0,1.0,2.3642,16.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,20.7270408163265,14.0,0.0,35.53,9.0,0.25,28.0,0.0,0.0,102.946,5.09342560553633,0.0,15.0,0.0,28.0,0.0,0.0,324.249991416931,3.0,0.0,7.0,0.0,0.0,3.0,12.0,136.0,1.0,5.76050000000001,26.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,10.5155555555556,7.0,0.0,70.5,4.68,0.133333333333333,15.0,0.0,1.0,52.8265,2.5344,0.0,8.0,0.0,15.0,2.0,0.0,182.11799621582,0.0,2.0,2.0,0.0,0.0,4.0,10.0,70.0,1.0,1.7548,14.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,19.3263888888889,11.0,0.0,138.27,8.39273356401384,0.166666666666667,24.0,0.0,1.0,81.9805,5.5,1.0,12.0,0.0,24.0,2.0,0.0,345.682994842529,0.0,2.0,4.0,2.0,0.0,8.0,12.0,116.0,1.0,2.0595,23.0,1.0,8.0,1.0,0.0
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,11.0769230769231,8.0,0.0,46.53,5.671875,0.307692307692308,13.0,0.0,0.0,48.6803,3.7037037037037,0.0,9.0,0.0,13.0,1.0,1.0,168.106995582581,1.0,1.0,4.0,0.0,0.0,3.0,6.0,58.0,1.0,1.959,13.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,5.0,1.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,21.398,0.0,4.0,2.0,0.0,4.0,0.0,0.0,137.36799621582,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,1.0,2.2836,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,14.0625,7.0,0.0,35.83,5.55765595463138,0.1875,16.0,0.0,1.0,54.8548,4.42361111111111,3.0,8.0,0.0,16.0,1.0,0.0,221.116993904114,0.0,1.0,3.0,0.0,0.0,3.0,6.0,78.0,1.0,2.8125,16.0,0.0,3.0,1.0,0.0
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,13.0,7.0,0.0,86.71,7.40816326530612,0.666666666666667,12.0,0.0,0.0,64.7305,6.12244897959184,0.0,8.0,0.0,12.0,0.0,0.0,223.194000244141,2.0,0.0,8.0,0.0,0.0,4.0,0.0,52.0,1.0,4.4174,13.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,13.005,7.0,0.0,58.04,4.83555555555556,0.05,20.0,0.0,0.0,57.1467,2.4,2.0,8.0,0.0,20.0,1.0,0.0,242.139993667603,0.0,1.0,1.0,0.0,0.0,3.0,11.0,100.0,1.0,2.87488,18.0,2.0,3.0,0.0,0.0
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,10.0,4.0,0.0,94.0,4.0,0.333333333333333,9.0,0.0,1.0,43.8683,3.70247933884298,0.0,5.0,0.0,9.0,1.0,0.0,173.08899974823,0.0,1.0,3.0,0.0,0.0,5.0,0.0,42.0,1.0,2.0803,10.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,20.3136,11.0,0.0,95.18,8.13148283418554,0.2,25.0,1.0,0.0,76.809,5.25,4.0,12.0,0.0,25.0,0.0,0.0,354.602990150452,0.0,1.0,5.0,0.0,0.0,4.0,12.0,124.0,1.0,3.946,24.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,11.484375,7.0,0.0,41.82,5.36507936507936,0.125,16.0,0.0,1.0,60.5638,2.76543209876543,0.0,8.0,0.0,16.0,1.0,0.0,190.136995315552,0.0,1.0,2.0,0.0,0.0,3.0,11.0,74.0,1.0,2.7624,15.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.14285714285714,3.0,0.0,0.0,2.34375,0.0,7.0,0.0,0.0,31.452,1.5,1.0,4.0,0.0,7.0,0.0,0.0,107.518997192383,0.0,0.0,0.0,0.0,0.0,0.0,6.0,30.0,1.0,2.34,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,20.28,13.0,0.0,60.36,7.35626980534178,0.133333333333333,30.0,0.0,1.0,105.3153,3.33615504566719,0.0,14.0,0.0,30.0,1.0,0.0,336.260991096497,19.0,2.0,4.0,0.0,0.0,2.0,0.0,154.0,1.0,4.1724,27.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,21.7027348394768,14.0,0.0,65.82,10.6837606837607,0.275862068965517,29.0,0.0,0.0,101.241,5.75778546712803,1.0,15.0,0.0,29.0,0.0,0.0,369.678991317749,0.0,0.0,8.0,0.0,0.0,6.0,17.0,136.0,1.0,4.2389,27.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,12.0,4.0,0.0,65.57,3.80622837370242,0.363636363636364,11.0,0.0,1.0,47.9213,2.77777777777778,3.0,5.0,0.0,11.0,1.0,0.0,249.372995376587,0.0,1.0,4.0,0.0,0.0,4.0,0.0,56.0,1.0,2.1609,12.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,17.3553719008264,10.0,0.0,92.23,8.58501783590963,0.272727272727273,22.0,0.0,2.0,81.7026,4.48753462603878,0.0,11.0,0.0,22.0,2.0,0.0,272.178994178772,2.0,2.0,6.0,0.0,0.0,6.0,10.0,102.0,1.0,2.7904,21.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,21.0434782608696,8.0,0.0,94.88,8.90909090909091,0.347826086956522,23.0,2.0,0.0,82.312,5.5,4.0,9.0,0.0,23.0,0.0,0.0,342.595991134644,1.0,0.0,8.0,0.0,0.0,5.0,6.0,112.0,1.0,5.0234,23.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,8.1,4.0,0.0,26.02,2.93877551020408,0.0,10.0,0.0,0.0,45.0654,1.75,0.0,5.0,0.0,10.0,1.0,0.0,122.105997085571,0.0,0.0,0.0,0.0,0.0,1.0,6.0,48.0,1.0,2.194,10.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,5.0,1.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,16.653,0.0,4.0,2.0,0.0,4.0,0.0,0.0,120.912996292114,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,1.0,2.0143,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,16.84375,8.0,0.0,46.01,7.26643598615917,0.125,24.0,0.0,1.0,87.0368,3.44047080126754,2.0,9.0,0.0,24.0,1.0,0.0,319.1059923172,0.0,1.0,3.0,0.0,0.0,3.0,18.0,116.0,1.0,4.0676,22.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,12.4567474048443,7.0,0.0,29.54,4.704,0.117647058823529,17.0,0.0,0.0,59.5152,2.65140478668054,1.0,8.0,0.0,17.0,0.0,0.0,225.589994430542,2.0,0.0,2.0,0.0,0.0,3.0,6.0,84.0,1.0,2.5779,16.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,18.0555555555556,11.0,0.0,69.81,6.51878678134903,0.1,30.0,0.0,0.0,89.1661000000001,2.78260869565217,1.0,12.0,0.0,30.0,1.0,0.0,337.224991798401,0.0,2.0,3.0,0.0,0.0,3.0,11.0,154.0,1.0,0.948800000000001,26.0,3.0,5.0,1.0,1.0
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,13.9591836734694,9.0,0.0,6.48,6.18549346016647,0.0952380952380952,21.0,0.0,0.0,74.6884,2.88,0.0,10.0,0.0,21.0,0.0,0.0,232.200994491577,0.0,0.0,2.0,0.0,0.0,2.0,12.0,100.0,1.0,3.4368,19.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,13.0666666666667,8.0,0.0,86.99,5.915,0.266666666666667,15.0,0.0,0.0,52.0099,3.5,0.0,9.0,0.0,15.0,3.0,3.0,200.104994773865,1.0,3.0,4.0,0.0,0.0,5.0,6.0,70.0,1.0,1.3702,15.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,14.0625,8.0,0.0,115.41,6.07438016528926,0.3125,16.0,1.0,0.0,64.421,4.0768,0.0,9.0,0.0,16.0,0.0,0.0,253.130997657776,0.0,0.0,5.0,0.0,0.0,6.0,6.0,76.0,1.0,3.6647,16.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,21.301775147929,14.0,0.0,57.65,9.27392257121987,0.269230769230769,26.0,0.0,0.0,82.871,6.2823147647377,4.0,15.0,0.0,26.0,0.0,0.0,362.62598991394,0.0,0.0,7.0,0.0,0.0,5.0,12.0,126.0,1.0,4.4864,25.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,16.0555555555556,8.0,0.0,52.6,6.43786982248521,0.222222222222222,18.0,0.0,0.0,69.161,2.96296296296296,4.0,9.0,0.0,18.0,0.0,0.0,325.917991638184,0.0,0.0,4.0,0.0,0.0,4.0,6.0,88.0,1.0,3.8734,18.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,9.09090909090909,6.0,0.0,68.1,4.13265306122449,0.181818181818182,11.0,0.0,1.0,42.9557,2.5,0.0,7.0,0.0,11.0,3.0,1.0,142.09299659729,0.0,2.0,2.0,0.0,0.0,2.0,6.0,50.0,1.0,-0.3325,11.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,12.0554016620499,8.0,0.0,21.76,5.76,0.210526315789474,19.0,0.0,0.0,67.113,2.87970615243343,0.0,9.0,0.0,19.0,0.0,0.0,212.162994384766,0.0,0.0,4.0,0.0,0.0,2.0,12.0,88.0,1.0,3.1312,17.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,9.09090909090909,5.0,0.0,71.84,3.6,0.0909090909090909,11.0,1.0,0.0,44.4134,2.21453287197232,0.0,6.0,0.0,11.0,1.0,0.0,144.088996887207,0.0,0.0,1.0,0.0,0.0,3.0,6.0,52.0,1.0,2.0086,11.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,17.3553719008264,10.0,0.0,120.8,7.51300728407908,0.318181818181818,22.0,0.0,0.0,90.838,4.2603550295858,1.0,11.0,0.0,22.0,0.0,0.0,352.695997238159,0.0,0.0,7.0,0.0,0.0,5.0,10.0,106.0,1.0,4.8867,21.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,9.09090909090909,6.0,0.0,46.53,4.13265306122449,0.181818181818182,11.0,0.0,0.0,39.4463,2.5,0.0,7.0,0.0,11.0,1.0,1.0,144.08499622345,0.0,1.0,2.0,0.0,0.0,3.0,6.0,50.0,1.0,1.1788,11.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,20.0454545454545,9.0,0.0,98.69,9.33333333333333,0.409090909090909,22.0,0.0,0.0,92.0302,6.97887970615243,0.0,10.0,0.0,22.0,1.0,0.0,321.208995819092,0.0,1.0,9.0,0.0,0.0,6.0,6.0,104.0,1.0,4.5402,22.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,15.0588235294118,7.0,0.0,58.56,6.25,0.235294117647059,17.0,0.0,0.0,65.544,4.0,0.0,8.0,0.0,17.0,0.0,0.0,220.146995544434,0.0,0.0,4.0,0.0,0.0,6.0,6.0,82.0,1.0,1.2198,17.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,28.0333333333333,23.0,0.0,96.22,18.56,0.666666666666667,30.0,0.0,3.0,118.2654,13.9171597633136,0.0,24.0,0.0,30.0,3.0,0.0,384.257989883423,16.0,3.0,20.0,0.0,0.0,6.0,0.0,130.0,1.0,4.27260000000001,30.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,8.1,4.0,0.0,63.64,2.93877551020408,0.1,10.0,1.0,0.0,36.767,1.55017301038062,0.0,5.0,0.0,10.0,0.0,0.0,134.073997497559,0.0,0.0,1.0,0.0,0.0,3.0,5.0,48.0,1.0,1.1599,10.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,12.0714285714286,6.0,0.0,55.12,4.68,0.142857142857143,14.0,0.0,0.0,57.6008,2.34319526627219,1.0,7.0,0.0,14.0,1.0,1.0,248.014995574951,1.0,1.0,2.0,0.0,0.0,3.0,6.0,68.0,1.0,1.9908,14.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,24.638671875,14.0,0.0,59.32,9.86805555555556,0.25,32.0,0.0,0.0,130.392,5.50676378772112,4.0,15.0,0.0,32.0,0.0,0.0,645.861989021301,3.0,0.0,8.0,0.0,0.0,4.0,12.0,160.0,1.0,7.46098,30.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,13.4320987654321,9.0,0.0,86.34,6.25,0.222222222222222,18.0,1.0,0.0,59.2281,4.0,1.0,10.0,0.0,18.0,1.0,0.0,245.584995269775,0.0,1.0,4.0,0.0,0.0,6.0,6.0,84.0,1.0,0.5846,17.0,2.0,4.0,2.0,0.0
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,13.44,5.0,0.0,0.0,2.22222222222222,0.0,25.0,0.0,0.0,92.452,0.473372781065089,11.0,6.0,0.0,25.0,0.0,0.0,510.092987060547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,164.0,1.0,5.8616,21.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,16.3718820861678,10.0,0.0,100.3,7.85204081632653,0.333333333333333,21.0,0.0,0.0,79.75,4.76470588235294,0.0,11.0,0.0,21.0,0.0,0.0,297.190997123718,0.0,0.0,7.0,0.0,0.0,6.0,11.0,98.0,1.0,3.5942,20.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,12.0714285714286,5.0,0.0,47.58,4.68,0.0,14.0,0.0,0.0,55.912,2.02040816326531,4.0,6.0,0.0,14.0,0.0,0.0,265.913993835449,0.0,0.0,0.0,0.0,0.0,2.0,6.0,68.0,1.0,4.04356,14.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,14.0,7.0,0.0,79.48,6.47750865051903,0.384615384615385,13.0,0.0,1.0,62.3448,6.1875,0.0,8.0,0.0,13.0,1.0,0.0,200.177997589111,3.0,1.0,5.0,0.0,0.0,5.0,0.0,60.0,1.0,2.3119,14.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,16.84375,9.0,0.0,30.71,7.26643598615917,0.166666666666667,24.0,0.0,0.0,77.7782,3.92561983471074,2.0,10.0,0.0,24.0,0.0,0.0,300.278993606567,0.0,0.0,4.0,0.0,0.0,3.0,17.0,116.0,1.0,2.2549,22.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,13.005,5.0,0.0,0.0,3.17896274653031,0.0,20.0,0.0,0.0,81.216,0.998959417273673,8.0,6.0,0.0,20.0,0.0,0.0,403.733989715576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.0,1.0,5.6828,18.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,12.4567474048443,6.0,0.0,62.68,4.3491124260355,0.117647058823529,17.0,0.0,0.0,62.6032,2.48828125,3.0,7.0,0.0,17.0,0.0,0.0,292.5299949646,0.0,0.0,2.0,0.0,0.0,4.0,6.0,86.0,1.0,3.1964,16.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,5.14285714285714,3.0,0.0,17.07,2.34375,0.0,7.0,0.0,0.0,28.092,1.5,0.0,4.0,0.0,7.0,0.0,0.0,88.0649976730347,3.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,1.0,1.5196,7.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,16.84375,8.0,0.0,46.01,7.26643598615917,0.125,24.0,0.0,1.0,81.9848,3.44047080126754,2.0,9.0,0.0,24.0,1.0,0.0,302.650992393494,0.0,1.0,3.0,0.0,0.0,3.0,18.0,116.0,1.0,3.5533,22.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,19.3263888888889,11.0,0.0,47.36,9.474609375,0.333333333333333,24.0,0.0,0.0,91.852,5.5,3.0,12.0,0.0,24.0,0.0,0.0,360.542991638184,1.0,0.0,8.0,0.0,0.0,4.0,11.0,112.0,1.0,4.6024,23.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,24.638671875,13.0,0.0,103.56,12.8888888888889,0.25,32.0,0.0,0.0,106.781,6.99768595041322,0.0,14.0,0.0,32.0,0.0,0.0,386.257990837097,0.0,0.0,8.0,0.0,0.0,8.0,18.0,148.0,1.0,4.09318,30.0,1.0,8.0,0.0,0.0
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,17.3553719008264,8.0,0.0,50.94,7.05078125,0.181818181818182,22.0,0.0,1.0,86.1128,4.48753462603878,2.0,9.0,0.0,22.0,1.0,0.0,309.090992927551,3.0,1.0,4.0,0.0,0.0,3.0,11.0,108.0,1.0,3.99,21.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,11.0769230769231,5.0,0.0,79.04,4.02216066481994,0.0769230769230769,13.0,0.0,0.0,48.6964,2.08333333333333,3.0,6.0,0.0,13.0,1.0,0.0,238.436994552612,0.0,1.0,1.0,0.0,0.0,3.0,6.0,64.0,1.0,0.9875,13.0,1.0,4.0,0.0,1.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,12.4567474048443,6.0,0.0,62.68,4.3491124260355,0.117647058823529,17.0,0.0,0.0,62.8682,2.48828125,3.0,7.0,0.0,17.0,0.0,0.0,292.5299949646,0.0,0.0,2.0,0.0,0.0,4.0,0.0,86.0,1.0,2.8514,16.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,19.3263888888889,9.0,0.0,40.46,7.48611111111111,0.166666666666667,24.0,0.0,0.0,96.5196,4.15879017013232,0.0,10.0,0.0,24.0,2.0,2.0,284.228992462158,0.0,2.0,4.0,0.0,0.0,2.0,12.0,120.0,1.0,5.6705,23.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,28.9940828402367,15.0,0.0,178.41,13.3752066115702,0.179487179487179,39.0,2.0,1.0,135.6946,7.15856633514731,0.0,16.0,0.0,39.0,2.0,1.0,470.291989326477,0.0,2.0,7.0,0.0,0.0,10.0,23.0,188.0,1.0,7.4685,36.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,16.3718820861678,8.0,0.0,50.94,7.31985731272295,0.285714285714286,21.0,0.0,1.0,79.9058,4.25,2.0,9.0,0.0,21.0,1.0,0.0,297.079993247986,3.0,1.0,6.0,0.0,0.0,3.0,11.0,100.0,1.0,3.6629,20.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,10.0833333333333,5.0,0.0,20.23,3.39506172839506,0.0833333333333333,12.0,0.0,0.0,51.8168,2.49307479224377,1.0,6.0,0.0,12.0,1.0,1.0,171.561995506287,0.0,1.0,1.0,0.0,0.0,1.0,6.0,60.0,1.0,3.3431,12.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,14.0625,8.0,0.0,52.6,7.35,0.375,16.0,0.0,0.0,58.355,4.0768,0.0,9.0,0.0,16.0,0.0,0.0,208.127994537354,0.0,0.0,6.0,0.0,0.0,4.0,6.0,72.0,1.0,2.04,16.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,12.0714285714286,7.0,0.0,49.36,5.18559556786704,0.214285714285714,14.0,0.0,0.0,52.6605,3.59183673469388,3.0,8.0,0.0,14.0,0.0,0.0,250.44399356842,0.0,1.0,3.0,0.0,0.0,2.0,6.0,66.0,1.0,1.7755,14.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,7.0,3.0,0.0,0.0,2.34375,0.333333333333333,6.0,0.0,0.0,33.6194,6.0,1.0,4.0,0.0,6.0,0.0,0.0,109.5149974823,0.0,0.0,2.0,0.0,0.0,0.0,0.0,28.0,1.0,0.9314,7.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,11.0769230769231,6.0,0.0,49.36,5.0242214532872,0.230769230769231,13.0,0.0,0.0,47.2355,3.7037037037037,1.0,7.0,0.0,13.0,0.0,0.0,191.548995018005,0.0,1.0,3.0,0.0,0.0,2.0,6.0,60.0,1.0,0.857199999999999,13.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,12.4567474048443,7.0,0.0,51.05,4.704,0.117647058823529,17.0,0.0,1.0,61.4688,2.83111111111111,0.0,8.0,0.0,17.0,1.0,0.0,206.135994911194,0.0,1.0,2.0,0.0,0.0,4.0,6.0,84.0,1.0,2.3227,16.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,14.409972299169,7.0,0.0,20.31,6.9632,0.210526315789474,19.0,0.0,0.0,73.421,3.75,0.0,8.0,0.0,19.0,0.0,0.0,222.181994438171,0.0,0.0,4.0,0.0,0.0,2.0,12.0,88.0,1.0,2.9067,18.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,8.1,5.0,0.0,27.64,4.0,0.2,10.0,0.0,0.0,44.6301,3.11111111111111,0.0,6.0,0.0,10.0,1.0,0.0,122.105997085571,0.0,0.0,2.0,0.0,0.0,0.0,6.0,44.0,1.0,0.8595,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,31.030303030303,21.0,0.0,26.3,16.6316928069227,0.303030303030303,33.0,0.0,0.0,143.936,13.0375735626981,0.0,22.0,0.0,33.0,0.0,0.0,404.338989257812,4.0,0.0,10.0,0.0,0.0,2.0,0.0,152.0,1.0,8.696,33.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,8.59171597633136,4.0,0.0,75.11,2.75,0.0,13.0,0.0,1.0,40.029,1.33136094674556,0.0,5.0,0.0,13.0,1.0,0.0,178.14799785614,0.0,1.0,0.0,2.0,0.0,4.0,6.0,66.0,1.0,1.2099,12.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,11.0769230769231,4.0,0.0,49.36,4.48148148148148,0.153846153846154,13.0,0.0,0.0,48.031,2.26843100189036,2.0,5.0,0.0,13.0,0.0,0.0,214.99099445343,0.0,1.0,2.0,0.0,0.0,2.0,6.0,62.0,1.0,1.3655,13.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,18.3402646502836,11.0,0.0,80.7,9.33333333333333,0.260869565217391,23.0,0.0,0.0,89.4827,4.99671268902038,0.0,12.0,0.0,23.0,1.0,0.0,298.257994651794,4.0,1.0,6.0,0.0,0.0,5.0,0.0,106.0,1.0,3.2731,22.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,6.125,4.0,0.0,66.24,2.52,0.0,8.0,0.0,0.0,25.3616,1.8,0.0,5.0,0.0,8.0,2.0,2.0,108.055997848511,0.0,2.0,0.0,0.0,0.0,4.0,6.0,36.0,1.0,-0.1122,8.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,12.4567474048443,8.0,0.0,21.26,4.704,0.117647058823529,17.0,0.0,0.0,65.5829,2.83111111111111,0.0,9.0,0.0,17.0,1.0,0.0,198.159995079041,0.0,1.0,2.0,0.0,0.0,2.0,6.0,84.0,1.0,3.8307,16.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,16.3718820861678,9.0,0.0,46.92,6.40582726326743,0.142857142857143,21.0,0.0,0.0,69.3927,3.62130177514793,4.0,10.0,0.0,21.0,1.0,0.0,294.598992347717,0.0,1.0,3.0,0.0,0.0,3.0,12.0,104.0,1.0,2.9464,20.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,16.84375,9.0,0.0,49.17,7.26643598615917,0.208333333333333,24.0,0.0,0.0,83.895,3.75308641975309,2.0,10.0,0.0,24.0,0.0,0.0,325.089992523193,2.0,0.0,5.0,0.0,0.0,4.0,11.0,116.0,1.0,3.6534,22.0,2.0,5.0,0.0,0.0
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,18.3402646502836,9.0,0.0,46.53,7.71349862258953,0.217391304347826,23.0,0.0,1.0,87.1308,4.30839002267574,2.0,10.0,0.0,23.0,1.0,0.0,323.089991569519,0.0,1.0,5.0,0.0,0.0,3.0,12.0,112.0,1.0,4.1809,22.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,16.0555555555556,6.0,0.0,29.54,8.22684310018904,0.388888888888889,18.0,0.0,0.0,75.28,3.99583766909469,1.0,7.0,0.0,18.0,0.0,0.0,249.611993789673,0.0,0.0,7.0,0.0,0.0,3.0,6.0,82.0,1.0,2.9871,18.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,13.005,6.0,0.0,37.38,3.76470588235294,0.05,20.0,0.0,0.0,66.5862,1.47635524798155,2.0,7.0,0.0,20.0,0.0,0.0,273.053993225098,3.0,0.0,1.0,0.0,0.0,3.0,6.0,108.0,1.0,3.3479,18.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,12.0554016620499,5.0,0.0,0.0,2.93877551020408,0.0,19.0,0.0,0.0,76.098,0.900890548692904,7.0,6.0,0.0,19.0,0.0,0.0,368.280990600586,0.0,0.0,0.0,0.0,0.0,0.0,0.0,108.0,1.0,5.2415,17.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,12.0714285714286,7.0,0.0,49.36,5.18559556786704,0.214285714285714,14.0,0.0,0.0,52.2455,3.59183673469388,2.0,8.0,0.0,14.0,0.0,0.0,227.001994132996,0.0,1.0,3.0,0.0,0.0,2.0,6.0,66.0,1.0,1.5106,14.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,8.0,4.0,0.0,149.36,3.9375,0.428571428571429,7.0,0.0,0.0,39.6968,7.2,0.0,5.0,0.0,7.0,6.0,0.0,144.184001922607,0.0,6.0,3.0,0.0,0.0,6.0,0.0,30.0,1.0,-0.1902,8.0,0.0,6.0,2.0,0.0
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,58.5696282293636,24.0,0.0,239.87,25.0956734847771,0.188405797101449,69.0,0.0,5.0,240.8297,14.5880490700435,0.0,25.0,0.0,69.0,6.0,0.0,862.517977714539,4.0,6.0,13.0,0.0,0.0,17.0,0.0,344.0,1.0,1.1966,66.0,4.0,17.0,1.0,0.0
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,16.0555555555556,12.0,0.0,65.49,8.99173553719008,0.444444444444444,18.0,0.0,0.0,65.384,5.68047337278106,0.0,13.0,0.0,18.0,0.0,0.0,234.145994186401,2.0,0.0,8.0,0.0,0.0,5.0,6.0,80.0,1.0,2.2152,18.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,10.5155555555556,7.0,0.0,117.6,4.24489795918367,0.0666666666666667,15.0,0.0,0.0,48.7105,2.17283950617284,0.0,8.0,0.0,15.0,4.0,0.0,180.129997253418,0.0,3.0,1.0,0.0,0.0,4.0,6.0,72.0,1.0,-0.66072,14.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,41.6288088642659,21.0,0.0,103.19,18.5077660037741,0.157894736842105,57.0,0.0,0.0,198.8427,9.10374554102259,0.0,22.0,0.0,57.0,1.0,0.0,662.459982872009,12.0,1.0,9.0,0.0,0.0,9.0,0.0,280.0,1.0,5.0378,52.0,2.0,9.0,1.0,0.0
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,20.7270408163265,12.0,0.0,59.32,8.16326530612245,0.214285714285714,28.0,0.0,0.0,98.456,4.07756232686981,0.0,13.0,0.0,28.0,0.0,0.0,326.245991706848,6.0,0.0,6.0,0.0,0.0,4.0,12.0,140.0,1.0,5.26898000000001,26.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,8.1,4.0,0.0,23.79,3.40828402366864,0.0,10.0,0.0,0.0,41.177,1.75,2.0,5.0,0.0,10.0,0.0,0.0,168.989995956421,0.0,0.0,0.0,0.0,0.0,1.0,6.0,46.0,1.0,2.86508,10.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,11.7959183673469,5.0,0.0,0.0,2.86127547666009,0.0,21.0,0.0,0.0,78.054,0.855424370683894,6.0,6.0,0.0,21.0,0.0,0.0,356.849990844727,1.0,0.0,0.0,0.0,0.0,0.0,0.0,120.0,1.0,5.2702,18.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,10.1730103806228,7.0,0.0,99.33,3.7856,0.0,17.0,0.0,0.0,63.805,1.85123966942149,0.0,8.0,0.0,17.0,0.0,0.0,228.256999015808,0.0,0.0,0.0,0.0,0.0,3.0,15.0,84.0,1.0,2.5746,15.0,2.0,5.0,0.0,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,4.0,1.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,27.495,0.0,3.0,2.0,0.0,3.0,0.0,0.0,207.271997451782,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,1.0,2.2986,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,12.0714285714286,7.0,0.0,69.19,5.77777777777778,0.142857142857143,14.0,0.0,0.0,54.7514,4.38781163434903,1.0,8.0,0.0,14.0,2.0,0.0,201.575996398926,0.0,2.0,2.0,0.0,0.0,3.0,6.0,64.0,1.0,0.6209,14.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,17.3553719008264,11.0,0.0,18.46,7.51300728407908,0.227272727272727,22.0,0.0,0.0,88.121,4.48753462603878,3.0,12.0,0.0,22.0,0.0,0.0,330.532991409302,0.0,0.0,5.0,0.0,0.0,2.0,12.0,106.0,1.0,5.2059,21.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,11.6370510396975,5.0,0.0,12.53,2.68698347107438,0.0,23.0,0.0,0.0,77.575,0.757396449704142,6.0,6.0,0.0,23.0,0.0,0.0,372.848990440369,1.0,0.0,0.0,0.0,0.0,1.0,0.0,134.0,1.0,4.4814,19.0,1.0,1.0,0.0,0.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,7.0,3.0,0.0,0.0,2.34375,0.333333333333333,6.0,0.0,0.0,33.6194,6.0,1.0,4.0,0.0,6.0,0.0,0.0,109.5149974823,0.0,0.0,2.0,0.0,0.0,0.0,0.0,28.0,1.0,0.9314,7.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,10.0833333333333,6.0,0.0,45.61,5.61224489795918,0.25,12.0,0.0,0.0,51.3492,3.515625,0.0,7.0,0.0,12.0,0.0,0.0,170.171998023987,2.0,0.0,3.0,0.0,0.0,3.0,0.0,52.0,1.0,2.6734,12.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,20.3136,10.0,0.0,73.59,9.08734693877551,0.32,25.0,0.0,0.0,91.9362,4.60117700316885,0.0,11.0,0.0,25.0,1.0,0.0,308.207992553711,2.0,1.0,8.0,0.0,0.0,5.0,11.0,120.0,1.0,4.0218,24.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,21.0434782608696,14.0,0.0,80.7,11.5362663495838,0.391304347826087,23.0,0.0,0.0,96.3467,7.18367346938776,1.0,15.0,0.0,23.0,1.0,0.0,333.710993766785,2.0,1.0,9.0,0.0,0.0,5.0,0.0,104.0,1.0,4.0041,23.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,20.3136,13.0,0.0,63.97,9.62975778546713,0.28,25.0,0.0,0.0,95.9615,6.68244575936884,0.0,14.0,0.0,25.0,0.0,0.0,324.271993637085,2.0,0.0,7.0,0.0,0.0,4.0,6.0,118.0,1.0,4.7849,24.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,18.3402646502836,10.0,0.0,99.8,7.71349862258953,0.260869565217391,23.0,0.0,0.0,90.622,4.30839002267574,1.0,11.0,0.0,23.0,0.0,0.0,346.642994880676,0.0,0.0,6.0,0.0,0.0,5.0,11.0,112.0,1.0,5.0817,22.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,19.7530864197531,15.0,0.0,70.79,9.27392257121987,0.259259259259259,27.0,0.0,0.0,92.258,5.48960302457467,1.0,16.0,0.0,27.0,0.0,0.0,345.652991294861,0.0,0.0,7.0,0.0,0.0,5.0,16.0,128.0,1.0,4.6039,25.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,14.9173553719008,7.0,0.0,32.98,6.40582726326743,0.136363636363636,22.0,0.0,0.0,85.2199,3.12244897959184,0.0,8.0,0.0,22.0,1.0,0.0,264.267995834351,0.0,1.0,3.0,0.0,0.0,2.0,12.0,106.0,1.0,2.8873,20.0,1.0,1.0,1.0,0.0
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,26.0740740740741,12.0,0.0,59.59,11.8231449442522,0.222222222222222,36.0,0.0,0.0,134.1029,5.55555555555556,0.0,13.0,0.0,36.0,2.0,0.0,412.318989753723,0.0,2.0,8.0,0.0,0.0,5.0,18.0,174.0,1.0,6.6296,33.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,14.0625,8.0,0.0,94.89,6.07438016528926,0.3125,16.0,0.0,0.0,72.117,3.76923076923077,0.0,9.0,0.0,16.0,0.0,0.0,263.214999198914,0.0,0.0,5.0,0.0,0.0,5.0,6.0,76.0,1.0,4.2636,16.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.14285714285714,3.0,0.0,30.21,2.34375,0.142857142857143,7.0,0.0,0.0,24.0955,1.18518518518519,0.0,4.0,0.0,7.0,0.0,0.0,92.0529975891113,0.0,0.0,1.0,0.0,0.0,1.0,5.0,30.0,1.0,1.0921,7.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,11.7959183673469,5.0,0.0,12.53,2.72,0.0,21.0,0.0,0.0,75.619,0.783673469387755,7.0,6.0,0.0,21.0,0.0,0.0,384.279990196228,0.0,0.0,0.0,0.0,0.0,1.0,0.0,122.0,1.0,4.4527,18.0,1.0,1.0,0.0,0.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,8.1,3.0,0.0,17.07,2.56,0.0,10.0,0.0,0.0,41.779,2.28571428571429,0.0,4.0,0.0,10.0,0.0,0.0,124.097996711731,3.0,0.0,0.0,0.0,0.0,1.0,0.0,50.0,1.0,2.3218,10.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,7.11111111111111,5.0,0.0,35.25,3.2396694214876,0.111111111111111,9.0,0.0,0.0,37.4064,2.0,0.0,6.0,0.0,9.0,1.0,0.0,114.082997322083,0.0,0.0,1.0,0.0,0.0,2.0,6.0,40.0,1.0,1.2774,9.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,16.0,10.0,0.0,128.53,9.07407407407407,0.6,15.0,0.0,1.0,72.0123,7.8641975308642,0.0,11.0,0.0,15.0,1.0,0.0,269.198999404907,0.0,1.0,9.0,0.0,0.0,7.0,0.0,66.0,1.0,2.8301,16.0,0.0,7.0,0.0,0.0
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,41.1694101508916,21.0,0.0,142.08,18.5562130177515,0.240740740740741,54.0,0.0,0.0,198.2655,11.2753019575177,0.0,22.0,0.0,54.0,1.0,0.0,670.577987670898,0.0,3.0,13.0,4.0,0.0,6.0,24.0,264.0,1.0,7.1504,50.0,0.0,8.0,1.0,2.0
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,11.0,5.0,0.0,114.88,4.13265306122449,0.4,10.0,0.0,0.0,39.7369,6.4,0.0,6.0,0.0,10.0,2.0,0.0,169.031997680664,0.0,2.0,4.0,0.0,0.0,3.0,0.0,48.0,1.0,-2.3629,11.0,0.0,4.0,0.0,2.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,10.6875,5.0,0.0,12.53,2.16659725114536,0.0,24.0,0.0,0.0,75.941,0.532778355879292,6.0,6.0,0.0,24.0,0.0,0.0,372.848990440369,0.0,0.0,0.0,0.0,0.0,1.0,0.0,146.0,1.0,3.6169,19.0,1.0,1.0,0.0,0.0
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,7.63888888888889,4.0,0.0,33.12,3.1640625,0.0,12.0,0.0,0.0,43.4078,1.45124716553288,0.0,5.0,0.0,12.0,1.0,1.0,138.104996681213,0.0,1.0,0.0,0.0,0.0,2.0,11.0,56.0,1.0,1.9404,11.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,22.2908093278464,12.0,0.0,67.31,10.518626734843,0.407407407407407,27.0,0.0,0.0,107.62,6.84297520661157,0.0,13.0,0.0,27.0,0.0,0.0,348.297993659973,4.0,0.0,11.0,0.0,0.0,6.0,6.0,128.0,1.0,5.2961,26.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,20.3136,15.0,0.0,46.15,12.3688888888889,0.52,25.0,0.0,0.0,92.762,7.42439737034332,0.0,16.0,0.0,25.0,0.0,0.0,308.203991889954,3.0,0.0,13.0,0.0,0.0,5.0,6.0,110.0,1.0,3.7177,24.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,18.3402646502836,11.0,0.0,43.37,6.85714285714286,0.260869565217391,23.0,0.0,0.0,87.21,3.44047080126754,0.0,12.0,0.0,23.0,0.0,0.0,276.205992698669,3.0,0.0,6.0,0.0,0.0,3.0,0.0,116.0,1.0,4.002,22.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,20.0454545454545,10.0,0.0,74.06,8.203125,0.272727272727273,22.0,0.0,2.0,91.0294,5.8641975308642,6.0,11.0,0.0,22.0,4.0,0.0,420.85399055481,0.0,4.0,6.0,0.0,0.0,4.0,0.0,108.0,1.0,3.4734,22.0,1.0,4.0,2.0,0.0
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,21.0434782608696,11.0,0.0,140.21,9.474609375,0.434782608695652,23.0,0.0,0.0,101.0857,8.08080808080808,0.0,12.0,0.0,23.0,1.0,0.0,373.331998825073,0.0,1.0,10.0,2.0,0.0,7.0,6.0,110.0,1.0,5.504,23.0,0.0,7.0,0.0,0.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,4.0,1.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,20.846,0.0,2.0,2.0,0.0,3.0,0.0,0.0,94.9279975891113,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,1.0,1.9352,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,14.3520710059172,5.0,0.0,0.0,2.33333333333333,0.0,26.0,0.0,0.0,97.546,0.478710002519526,12.0,6.0,0.0,26.0,0.0,0.0,545.545986175537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,172.0,1.0,6.223,22.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,9.0,0.0,102.78,11.1111111111111,0.75,16.0,0.0,0.0,89.7045,9.67901234567901,0.0,10.0,0.0,16.0,0.0,0.0,287.306000709534,6.0,0.0,12.0,0.0,0.0,4.0,0.0,68.0,1.0,6.6944,17.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,4.0,0.0,26.3,4.16666666666667,0.5,6.0,0.0,0.0,26.83,3.84,0.0,5.0,0.0,6.0,0.0,0.0,92.0529975891113,0.0,0.0,3.0,0.0,0.0,2.0,0.0,24.0,1.0,0.7355,7.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,4.0,2.0,0.0,40.46,3.0,0.333333333333333,3.0,0.0,2.0,14.1716,4.0,0.0,3.0,0.0,3.0,2.0,0.0,56.019998550415,0.0,2.0,1.0,0.0,0.0,2.0,0.0,10.0,1.0,-1.029,4.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,17.8112,9.0,0.0,94.48,6.71883656509695,0.12,25.0,0.0,0.0,79.3201,3.25443786982249,0.0,10.0,0.0,25.0,1.0,0.0,294.204993247986,2.0,2.0,3.0,0.0,0.0,5.0,11.0,126.0,1.0,0.653800000000002,23.0,2.0,6.0,1.0,1.0
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,14.409972299169,8.0,0.0,60.13,5.96982167352538,0.105263157894737,19.0,0.0,0.0,70.187,2.96296296296296,0.0,9.0,0.0,19.0,0.0,0.0,232.157995223999,3.0,0.0,2.0,0.0,0.0,4.0,6.0,92.0,1.0,0.513199999999999,18.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,16.3718820861678,8.0,0.0,54.5,7.85204081632653,0.285714285714286,21.0,0.0,0.0,78.29,4.25,1.0,9.0,0.0,21.0,0.0,0.0,271.645994186401,3.0,0.0,6.0,0.0,0.0,3.0,11.0,98.0,1.0,3.58328,20.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,13.0666666666667,7.0,0.0,51.05,6.55401662049861,0.266666666666667,15.0,0.0,1.0,58.8218,4.57142857142857,0.0,8.0,0.0,15.0,1.0,0.0,194.124995231628,0.0,1.0,4.0,0.0,0.0,4.0,6.0,68.0,1.0,2.3964,15.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,13.9591836734694,6.0,0.0,46.53,5.080078125,0.0952380952380952,21.0,0.0,1.0,71.9028,2.0,1.0,7.0,0.0,21.0,1.0,0.0,263.614993095398,0.0,1.0,2.0,0.0,0.0,3.0,12.0,106.0,1.0,2.7293,19.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,5.0,2.0,0.0,40.13,2.25,0.25,4.0,0.0,0.0,16.4135,4.0,1.0,3.0,0.0,4.0,0.0,0.0,91.4729976654053,0.0,1.0,1.0,0.0,0.0,1.0,0.0,16.0,1.0,-1.0249,5.0,0.0,2.0,0.0,1.0
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,20.3136,11.0,0.0,65.18,8.58950617283951,0.12,25.0,0.0,2.0,81.6256,4.80340264650284,6.0,12.0,0.0,25.0,2.0,0.0,375.063989639282,0.0,2.0,3.0,0.0,0.0,4.0,12.0,122.0,1.0,5.1001,24.0,0.0,4.0,1.0,0.0
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,8.0,4.0,0.0,80.26,3.9375,0.285714285714286,7.0,0.0,0.0,20.527,7.2,0.0,5.0,0.0,7.0,0.0,0.0,112.03999710083,0.0,2.0,2.0,0.0,0.0,2.0,0.0,30.0,1.0,-2.9576,8.0,0.0,4.0,0.0,2.0
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,24.638671875,14.0,0.0,73.12,10.7448015122873,0.15625,32.0,0.0,0.0,136.591,5.88,4.0,15.0,0.0,32.0,2.0,1.0,648.967988967896,0.0,2.0,5.0,0.0,0.0,4.0,18.0,156.0,1.0,7.12438,30.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,19.7530864197531,11.0,0.0,60.17,8.79224376731302,0.222222222222222,27.0,0.0,1.0,97.0268,5.25848800362155,0.0,12.0,0.0,27.0,1.0,0.0,314.23899269104,3.0,1.0,6.0,0.0,0.0,4.0,17.0,130.0,1.0,3.9297,25.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,33.3657844990548,17.0,0.0,241.29,13.7786179374081,0.152173913043478,46.0,0.0,1.0,147.9572,7.37240075614367,0.0,18.0,0.0,46.0,3.0,2.0,588.449990272522,0.0,5.0,7.0,4.0,0.0,11.0,28.0,230.0,1.0,7.6971,42.0,0.0,13.0,0.0,2.0
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,9.55102040816327,4.0,0.0,89.49,3.29251700680272,0.142857142857143,14.0,0.0,0.0,36.262,1.4268727705113,0.0,5.0,0.0,14.0,0.0,0.0,176.082995414734,0.0,2.0,2.0,0.0,0.0,3.0,0.0,70.0,1.0,-2.7202,13.0,2.0,5.0,0.0,2.0
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,16.84375,11.0,0.0,61.86,7.71349862258953,0.25,24.0,0.0,1.0,91.3689,4.11032990805841,0.0,12.0,0.0,24.0,3.0,0.0,276.209993362427,0.0,2.0,6.0,0.0,0.0,2.0,15.0,114.0,1.0,2.0326,22.0,1.0,2.0,1.0,0.0
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,18.3402646502836,15.0,0.0,60.28,10.7142857142857,0.347826086956522,23.0,0.0,1.0,85.0098,7.421875,0.0,16.0,0.0,23.0,1.0,0.0,282.189992904663,0.0,1.0,8.0,0.0,0.0,5.0,12.0,102.0,1.0,3.8082,22.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,17.3553719008264,8.0,0.0,67.76,6.62993572084481,0.181818181818182,22.0,0.0,0.0,75.0786,3.34710743801653,0.0,9.0,0.0,22.0,1.0,0.0,268.186993598938,2.0,1.0,4.0,0.0,0.0,5.0,6.0,110.0,1.0,1.8371,21.0,1.0,5.0,1.0,0.0
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,24.2711058263971,13.0,0.0,138.27,10.3469387755102,0.241379310344828,29.0,0.0,1.0,91.3465,7.98676748582231,3.0,14.0,0.0,29.0,2.0,0.0,403.256992340088,0.0,2.0,7.0,2.0,0.0,8.0,12.0,142.0,1.0,2.901,28.0,1.0,8.0,1.0,0.0
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,10.0833333333333,6.0,0.0,18.46,4.296875,0.166666666666667,12.0,0.0,0.0,49.566,2.25,2.0,7.0,0.0,12.0,0.0,0.0,198.991994857788,0.0,0.0,2.0,0.0,0.0,2.0,6.0,56.0,1.0,3.0106,12.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,14.0625,10.0,0.0,41.82,8.14404432132964,0.1875,16.0,0.0,1.0,65.6238,6.37,2.0,11.0,0.0,16.0,1.0,0.0,249.031993865967,0.0,1.0,3.0,0.0,0.0,3.0,6.0,70.0,1.0,3.1443,16.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,15.39,9.0,0.0,34.48,7.69526627218935,0.2,20.0,0.0,0.0,77.949,4.5,2.0,10.0,0.0,20.0,0.0,0.0,283.072993278503,0.0,0.0,4.0,0.0,0.0,3.0,12.0,92.0,1.0,3.9816,19.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,17.3553719008264,7.0,0.0,40.46,6.62993572084481,0.0909090909090909,22.0,0.0,0.0,89.0796,3.34710743801653,6.0,8.0,0.0,22.0,2.0,2.0,400.858989715576,0.0,2.0,2.0,0.0,0.0,2.0,12.0,110.0,1.0,6.609,21.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,2.0,0.0,0.0,23.79,0.0,0.0,1.0,0.0,0.0,6.67,0.0,0.0,1.0,0.0,1.0,0.0,0.0,26.0179996490479,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,1.0,0.13978,2.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,13.0,7.0,0.0,110.96,7.40816326530612,0.666666666666667,12.0,0.0,0.0,68.353,6.12244897959184,0.0,8.0,0.0,12.0,0.0,0.0,243.250001907349,0.0,0.0,8.0,0.0,0.0,5.0,0.0,52.0,1.0,4.3783,13.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,21.0434782608696,8.0,0.0,94.88,8.39273356401384,0.304347826086957,23.0,2.0,0.0,81.789,5.5,3.0,9.0,0.0,23.0,0.0,0.0,319.153991699219,0.0,0.0,7.0,0.0,0.0,5.0,6.0,114.0,1.0,4.9706,23.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,7.0,3.0,0.0,87.43,2.34375,0.333333333333333,6.0,0.0,0.0,32.3179,2.66666666666667,0.0,4.0,0.0,6.0,1.0,0.0,133.068000793457,0.0,0.0,2.0,0.0,0.0,4.0,0.0,28.0,1.0,1.0626,7.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,8.59171597633136,5.0,0.0,107.43,3.39506172839506,0.0769230769230769,13.0,0.0,0.0,39.7885,2.04081632653061,0.0,6.0,0.0,13.0,5.0,0.0,156.107997894287,0.0,5.0,1.0,0.0,0.0,3.0,6.0,62.0,1.0,-1.307,12.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,16.0555555555556,10.0,0.0,110.96,8.22684310018904,0.444444444444444,18.0,0.0,0.0,87.53,6.144,1.0,11.0,0.0,18.0,0.0,0.0,326.746999740601,0.0,0.0,8.0,0.0,0.0,5.0,6.0,82.0,1.0,6.0709,18.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,14.9173553719008,8.0,0.0,138.2,6.01171875,0.0,22.0,0.0,0.0,76.972,2.493435943866,0.0,9.0,0.0,22.0,0.0,0.0,292.299997329712,0.0,0.0,0.0,0.0,0.0,4.0,15.0,108.0,1.0,2.15136,20.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,5.0,1.0,0.0,86.25,1.0,0.0,4.0,0.0,0.0,2.3652,0.0,0.0,2.0,0.0,4.0,0.0,0.0,138.917995452881,0.0,3.0,0.0,0.0,0.0,2.0,0.0,20.0,1.0,-0.856,5.0,0.0,4.0,0.0,3.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,5.14285714285714,3.0,0.0,20.23,2.34375,0.0,7.0,0.0,0.0,28.1068,1.5,0.0,4.0,0.0,7.0,1.0,1.0,88.0649976730347,0.0,1.0,0.0,0.0,0.0,1.0,6.0,30.0,1.0,1.3922,7.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FCBrN%2Fc2-1-3,3.0,1.0,0.0,23.79,2.0,0.0,2.0,0.0,0.0,14.54,0.0,1.0,2.0,0.0,2.0,0.0,0.0,105.921998977661,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,1.0,0.86238,3.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,26.2539021852237,15.0,0.0,107.65,11.7438016528926,0.32258064516129,31.0,1.0,0.0,98.7075,7.82840236686391,4.0,16.0,0.0,31.0,0.0,0.0,434.644988059998,0.0,0.0,10.0,0.0,0.0,7.0,12.0,150.0,1.0,5.3024,30.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,18.7810650887574,15.0,0.0,40.58,10.2222222222222,0.269230769230769,26.0,0.0,0.0,92.78,6.68244575936884,0.0,16.0,0.0,26.0,0.0,0.0,302.223992347717,0.0,0.0,7.0,0.0,0.0,4.0,18.0,118.0,1.0,4.7202,24.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,19.3263888888889,13.0,0.0,52.6,10.78,0.375,24.0,0.0,0.0,87.194,6.42804967129291,0.0,14.0,0.0,24.0,0.0,0.0,292.204992294312,2.0,0.0,9.0,0.0,0.0,4.0,12.0,108.0,1.0,4.0005,23.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.125,4.0,0.0,0.0,3.11111111111111,0.125,8.0,0.0,0.0,35.82,1.8,0.0,5.0,0.0,8.0,0.0,0.0,96.0879974365234,0.0,0.0,1.0,0.0,0.0,0.0,6.0,34.0,1.0,2.249,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,19.3263888888889,9.0,0.0,86.99,9.474609375,0.0,24.0,0.0,1.0,86.6789,6.09418282548476,0.0,10.0,0.0,24.0,3.0,2.0,296.192992210388,3.0,3.0,0.0,0.0,0.0,5.0,6.0,112.0,1.0,3.2908,23.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,18.3402646502836,13.0,0.0,27.96,8.74089490114464,0.173913043478261,23.0,0.0,0.0,95.899,5.8641975308642,0.0,14.0,0.0,23.0,0.0,0.0,270.22999382019,0.0,0.0,4.0,0.0,0.0,3.0,12.0,108.0,1.0,4.8718,22.0,0.0,3.0,1.0,0.0
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,22.2908093278464,12.0,0.0,66.12,9.46745562130178,0.259259259259259,27.0,0.0,0.0,88.76,5.09342560553633,5.0,13.0,0.0,27.0,0.0,0.0,398.082989692688,0.0,0.0,7.0,0.0,0.0,4.0,11.0,132.0,1.0,3.243,26.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,25.6198347107438,17.0,0.0,74.94,11.9234404536862,0.272727272727273,33.0,0.0,0.0,118.4545,8.06584362139918,0.0,18.0,0.0,33.0,0.0,0.0,394.280990600586,0.0,0.0,9.0,0.0,0.0,6.0,17.0,158.0,1.0,5.02680000000001,31.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,18.05,8.0,0.0,87.14,6.40582726326743,0.2,20.0,0.0,1.0,69.9555,4.76470588235294,3.0,9.0,0.0,20.0,2.0,0.0,297.192994117737,0.0,2.0,4.0,2.0,0.0,5.0,6.0,102.0,1.0,4.2536,20.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,7.0,3.0,0.0,20.23,2.34375,0.166666666666667,6.0,0.0,1.0,29.7478,2.66666666666667,0.0,4.0,0.0,6.0,1.0,0.0,88.0649976730347,1.0,1.0,1.0,0.0,0.0,1.0,0.0,28.0,1.0,0.7806,7.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,12.0714285714286,6.0,0.0,99.1,4.24489795918367,0.142857142857143,14.0,0.0,0.0,56.9234,2.5344,0.0,7.0,0.0,14.0,1.0,0.0,200.181998252869,0.0,0.0,2.0,0.0,0.0,5.0,6.0,70.0,1.0,0.3715,14.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,16.84375,9.0,0.0,131.36,6.48148148148148,0.0416666666666667,24.0,0.0,0.0,76.244,3.16534777176177,0.0,10.0,0.0,24.0,5.0,5.0,292.157992362976,0.0,5.0,1.0,0.0,0.0,6.0,17.0,120.0,1.0,1.988,22.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,14.0625,5.0,0.0,135.72,5.55765595463138,0.1875,16.0,2.0,1.0,58.2805,3.25,0.0,6.0,0.0,16.0,2.0,0.0,218.103995323181,0.0,2.0,3.0,0.0,0.0,6.0,6.0,78.0,1.0,2.7412,16.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,15.0,7.0,0.0,86.71,7.30246913580247,0.571428571428571,14.0,0.0,0.0,73.9205,6.22222222222222,0.0,8.0,0.0,14.0,0.0,0.0,247.215999603271,2.0,0.0,8.0,0.0,0.0,4.0,0.0,64.0,1.0,5.1944,15.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,17.8112,11.0,0.0,110.53,7.48611111111111,0.12,25.0,0.0,0.0,84.2382,4.34567901234568,0.0,12.0,0.0,25.0,1.0,1.0,316.252994537354,0.0,2.0,3.0,2.0,0.0,5.0,17.0,122.0,1.0,4.9457,23.0,0.0,6.0,0.0,1.0
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,12.0,6.0,0.0,118.25,5.61224489795918,0.454545454545455,11.0,0.0,1.0,56.9748,4.59183673469388,0.0,7.0,0.0,11.0,1.0,0.0,217.167000770569,0.0,1.0,5.0,0.0,0.0,6.0,0.0,50.0,1.0,2.4738,12.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.16666666666667,2.0,0.0,63.19,1.63265306122449,0.0,6.0,0.0,0.0,23.9281,0.979591836734694,0.0,3.0,0.0,6.0,2.0,0.0,96.1140003204346,0.0,2.0,0.0,0.0,0.0,3.0,0.0,26.0,1.0,-0.3602,6.0,1.0,3.0,1.0,0.0
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,13.0666666666667,9.0,0.0,97.78,7.30246913580247,0.4,15.0,0.0,0.0,60.9252,6.22222222222222,0.0,10.0,0.0,15.0,5.0,0.0,190.144996643066,0.0,4.0,6.0,0.0,0.0,5.0,6.0,66.0,1.0,0.2366,15.0,0.0,5.0,3.0,0.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,26.0,18.0,0.0,52.6,18.3673469387755,0.76,25.0,0.0,0.0,106.998,15.7526753864447,0.0,19.0,0.0,25.0,0.0,0.0,328.237991333008,14.0,0.0,19.0,0.0,0.0,4.0,0.0,106.0,1.0,6.06600000000001,26.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,12.0714285714286,5.0,0.0,45.82,4.24489795918367,0.0714285714285714,14.0,1.0,0.0,60.314,2.02040816326531,5.0,6.0,0.0,14.0,0.0,0.0,295.33599281311,0.0,0.0,1.0,0.0,0.0,2.0,6.0,70.0,1.0,5.385,14.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,15.8790170132325,12.0,0.0,95.8,7.51300728407908,0.173913043478261,23.0,0.0,1.0,83.3915,4.2603550295858,0.0,13.0,0.0,23.0,2.0,0.0,286.250995635986,0.0,2.0,4.0,0.0,0.0,5.0,16.0,108.0,1.0,3.906,21.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,12.4567474048443,6.0,0.0,12.53,4.03292181069959,0.176470588235294,17.0,0.0,0.0,68.999,2.65140478668054,5.0,7.0,0.0,17.0,0.0,0.0,313.373991966248,0.0,0.0,3.0,0.0,0.0,1.0,6.0,88.0,1.0,4.9792,16.0,1.0,1.0,0.0,0.0
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,17.0526315789474,9.0,0.0,82.67,7.69526627218935,0.368421052631579,19.0,0.0,0.0,81.0922,5.47919143876338,0.0,10.0,0.0,19.0,1.0,0.0,281.187996864319,0.0,1.0,7.0,0.0,0.0,5.0,6.0,90.0,1.0,4.2383,19.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,29.554419284149,17.0,0.0,71.35,13.6930473372781,0.27027027027027,37.0,0.0,0.0,126.1067,8.77198286722096,4.0,18.0,0.0,37.0,1.0,0.0,480.743987083435,2.0,1.0,10.0,0.0,0.0,5.0,18.0,178.0,1.0,7.39568000000001,35.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,19.7530864197531,14.0,0.0,39.44,8.34714003944773,0.259259259259259,27.0,0.0,0.0,97.944,4.6464,0.0,15.0,0.0,27.0,0.0,0.0,312.238991737366,3.0,0.0,7.0,0.0,0.0,2.0,11.0,132.0,1.0,5.152,25.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,16.84375,12.0,0.0,106.78,7.71349862258953,0.166666666666667,24.0,0.0,1.0,84.078,4.11032990805841,0.0,13.0,0.0,24.0,2.0,0.0,302.249995231628,0.0,2.0,4.0,0.0,0.0,5.0,16.0,114.0,1.0,3.7872,22.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,12.0714285714286,8.0,0.0,49.66,5.77777777777778,0.214285714285714,14.0,0.0,1.0,56.8903,3.96,1.0,9.0,0.0,14.0,1.0,0.0,201.567995071411,0.0,1.0,3.0,0.0,0.0,3.0,6.0,64.0,1.0,2.716,14.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,12.0714285714286,7.0,0.0,35.83,5.18559556786704,0.142857142857143,14.0,0.0,1.0,59.8728,3.59183673469388,2.0,8.0,0.0,14.0,1.0,0.0,223.017994880676,0.0,1.0,2.0,0.0,0.0,3.0,6.0,66.0,1.0,3.1005,14.0,0.0,3.0,1.0,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,12.0554016620499,8.0,0.0,37.81,5.32544378698225,0.157894736842105,19.0,0.0,0.0,68.4687,2.87970615243343,0.0,9.0,0.0,19.0,1.0,0.0,210.174995422363,0.0,1.0,3.0,0.0,0.0,3.0,12.0,90.0,1.0,3.406,17.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,16.0555555555556,7.0,0.0,29.54,8.22684310018904,0.388888888888889,18.0,0.0,0.0,75.256,4.26666666666667,1.0,8.0,0.0,18.0,0.0,0.0,249.611993789673,0.0,0.0,7.0,0.0,0.0,3.0,6.0,82.0,1.0,3.1232,18.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,12.0714285714286,8.0,0.0,67.84,5.77777777777778,0.214285714285714,14.0,0.0,1.0,57.4212,3.96,0.0,9.0,0.0,14.0,2.0,0.0,180.121995925903,0.0,1.0,3.0,0.0,0.0,4.0,6.0,64.0,1.0,2.2754,14.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,7.0,2.0,0.0,40.13,1.85185185185185,0.166666666666667,6.0,0.0,0.0,25.8045,2.66666666666667,2.0,3.0,0.0,6.0,0.0,0.0,138.936996459961,0.0,1.0,1.0,0.0,0.0,1.0,0.0,30.0,1.0,-0.0699000000000001,7.0,0.0,2.0,0.0,1.0
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,18.05,9.0,0.0,54.57,8.44444444444444,0.35,20.0,0.0,0.0,82.2355,5.37890625,3.0,10.0,0.0,20.0,0.0,0.0,345.46099281311,0.0,0.0,7.0,0.0,0.0,4.0,6.0,94.0,1.0,5.7283,20.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,21.301775147929,12.0,0.0,192.81,9.27392257121987,0.230769230769231,26.0,0.0,1.0,86.187,5.7362962962963,0.0,13.0,0.0,26.0,2.0,0.0,374.294996261597,0.0,2.0,6.0,2.0,0.0,10.0,11.0,126.0,1.0,1.2542,25.0,2.0,11.0,1.0,0.0
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,19.047619047619,10.0,0.0,126.66,9.9039780521262,0.380952380952381,21.0,0.0,1.0,75.1344,7.2,0.0,11.0,0.0,21.0,2.0,0.0,276.162993431091,0.0,2.0,8.0,0.0,0.0,5.0,6.0,96.0,1.0,-1.5223,21.0,0.0,6.0,0.0,1.0
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,13.0,9.0,0.0,38.69,8.59171597633136,0.666666666666667,12.0,0.0,1.0,52.8218,9.91735537190083,0.0,10.0,0.0,12.0,1.0,0.0,168.106995582581,2.0,1.0,8.0,0.0,0.0,3.0,0.0,50.0,1.0,1.589,13.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,42.7376290494838,18.0,0.0,235.44,17.64,0.0566037735849057,53.0,0.0,5.0,177.9026,10.8288,0.0,19.0,0.0,53.0,6.0,0.0,654.389983177185,0.0,6.0,3.0,0.0,0.0,12.0,0.0,266.0,1.0,-0.761499999999991,50.0,4.0,13.0,0.0,1.0
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,30.225306122449,20.0,0.0,35.53,14.0741357767597,0.4,35.0,0.0,0.0,144.035,9.43638525564804,0.0,21.0,0.0,35.0,0.0,0.0,420.337988853455,15.0,0.0,14.0,0.0,0.0,3.0,6.0,168.0,1.0,9.0599,34.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,16.0555555555556,8.0,0.0,100.3,6.9632,0.388888888888889,18.0,0.0,0.0,73.808,4.56599286563615,1.0,9.0,0.0,18.0,0.0,0.0,296.610997200012,0.0,0.0,7.0,0.0,0.0,6.0,5.0,86.0,1.0,3.8393,18.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,7.63888888888889,4.0,0.0,43.37,2.80276816608997,0.0,12.0,0.0,0.0,36.188,1.20982986767486,0.0,5.0,0.0,12.0,0.0,0.0,144.08499622345,0.0,0.0,0.0,0.0,0.0,3.0,6.0,58.0,1.0,0.9972,11.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,12.4567474048443,7.0,0.0,53.93,5.55765595463138,0.0588235294117647,17.0,0.0,0.0,63.0777,3.49519890260631,3.0,8.0,0.0,17.0,1.0,0.0,270.485994338989,0.0,1.0,1.0,0.0,0.0,3.0,12.0,80.0,1.0,2.9973,16.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,16.3718820861678,8.0,0.0,50.94,6.84,0.19047619047619,21.0,0.0,1.0,81.1028,4.49632653061224,1.0,9.0,0.0,21.0,1.0,0.0,273.637993812561,3.0,1.0,4.0,0.0,0.0,3.0,11.0,102.0,1.0,3.3366,20.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,12.0714285714286,6.0,0.0,41.82,5.18559556786704,0.142857142857143,14.0,0.0,1.0,57.2688,3.27272727272727,0.0,7.0,0.0,14.0,1.0,0.0,178.125995635986,0.0,1.0,2.0,0.0,0.0,3.0,6.0,66.0,1.0,2.5344,14.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,24.638671875,15.0,0.0,59.32,12.2963764196863,0.25,32.0,0.0,0.0,116.435,7.25925925925926,1.0,16.0,0.0,32.0,0.0,0.0,397.731989860535,2.0,0.0,8.0,0.0,0.0,4.0,18.0,150.0,1.0,6.67998,30.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,7.0,3.0,0.0,73.0,2.34375,0.333333333333333,6.0,0.0,0.0,24.5665,6.0,1.0,4.0,0.0,6.0,0.0,0.0,138.445998191833,0.0,2.0,2.0,0.0,0.0,1.0,0.0,28.0,1.0,1.2793,7.0,0.0,3.0,0.0,2.0
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,16.0555555555556,10.0,0.0,110.96,8.22684310018904,0.444444444444444,18.0,0.0,0.0,87.737,5.68047337278106,0.0,11.0,0.0,18.0,0.0,0.0,303.305000305176,1.0,0.0,8.0,0.0,0.0,5.0,6.0,82.0,1.0,5.8421,18.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,10.0,5.0,0.0,129.74,4.0,0.444444444444444,9.0,0.0,0.0,28.4664,9.14285714285714,0.0,6.0,0.0,9.0,1.0,0.0,161.008997917175,0.0,3.0,4.0,0.0,0.0,2.0,0.0,42.0,1.0,-2.6887,10.0,0.0,5.0,1.0,3.0
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,10.0833333333333,4.0,0.0,40.46,3.39506172839506,0.0833333333333333,12.0,0.0,0.0,48.4716,2.49307479224377,0.0,5.0,0.0,12.0,2.0,2.0,152.107995986938,0.0,2.0,1.0,0.0,0.0,2.0,6.0,60.0,1.0,2.3953,12.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,9.09090909090909,4.0,0.0,97.86,3.6,0.0909090909090909,11.0,1.0,0.0,44.0888,2.21453287197232,0.0,5.0,0.0,11.0,2.0,0.0,146.084997177124,0.0,0.0,1.0,0.0,0.0,4.0,6.0,52.0,1.0,1.2824,11.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,14.409972299169,10.0,0.0,51.75,5.96982167352538,0.157894736842105,19.0,0.0,0.0,70.762,3.99583766909469,2.0,11.0,0.0,19.0,0.0,0.0,295.101994514465,0.0,0.0,3.0,2.0,0.0,3.0,12.0,92.0,1.0,4.8419,18.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,4.16666666666667,2.0,0.0,0.0,2.22222222222222,0.0,6.0,0.0,0.0,26.442,1.33333333333333,0.0,3.0,0.0,6.0,0.0,0.0,72.0659980773926,0.0,0.0,0.0,0.0,0.0,0.0,6.0,24.0,1.0,1.6866,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,14.9173553719008,9.0,0.0,18.46,5.32525951557093,0.181818181818182,22.0,0.0,0.0,80.666,2.60302457466919,0.0,10.0,0.0,22.0,0.0,0.0,248.195993423462,2.0,0.0,4.0,0.0,0.0,2.0,6.0,112.0,1.0,4.2478,20.0,2.0,2.0,0.0,0.0
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,12.0,6.0,0.0,121.26,5.61224489795918,0.454545454545455,11.0,0.0,0.0,67.752,5.32544378698225,0.0,7.0,0.0,11.0,0.0,0.0,228.348003387451,0.0,0.0,5.0,0.0,0.0,6.0,0.0,50.0,1.0,2.0608,12.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,14.0625,8.0,0.0,45.06,6.07438016528926,0.1875,16.0,0.0,1.0,66.8588,3.76923076923077,0.0,9.0,0.0,16.0,1.0,0.0,204.143995285034,0.0,1.0,3.0,0.0,0.0,4.0,6.0,76.0,1.0,2.292,16.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,11.0769230769231,6.0,0.0,111.97,4.48148148148148,0.153846153846154,13.0,1.0,0.0,44.6934,2.72108843537415,0.0,7.0,0.0,13.0,1.0,0.0,176.086996078491,0.0,1.0,2.0,0.0,0.0,4.0,6.0,62.0,1.0,0.0637000000000001,13.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,15.39,8.0,0.0,27.05,7.69526627218935,0.3,20.0,0.0,0.0,77.579,4.5,2.0,9.0,0.0,20.0,0.0,0.0,283.072993278503,0.0,0.0,6.0,0.0,0.0,2.0,11.0,92.0,1.0,4.1338,19.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,1.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,16.05,0.0,1.0,2.0,0.0,2.0,0.0,0.0,59.4749984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,1.3687,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,9.55102040816327,5.0,0.0,45.82,4.02216066481994,0.0714285714285714,14.0,1.0,0.0,52.77,1.92,0.0,6.0,0.0,14.0,0.0,0.0,166.114995956421,0.0,0.0,1.0,0.0,0.0,2.0,11.0,66.0,1.0,3.2712,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,11.484375,8.0,0.0,98.64,5.915,0.1875,16.0,0.0,1.0,59.6975,3.8109640831758,0.0,9.0,0.0,16.0,2.0,0.0,212.192997932434,0.0,2.0,3.0,0.0,0.0,5.0,11.0,72.0,1.0,2.1957,15.0,1.0,6.0,1.0,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,10.0833333333333,4.0,0.0,0.0,3.39506172839506,0.0,12.0,0.0,0.0,56.502,1.5625,6.0,5.0,0.0,12.0,0.0,0.0,284.783992767334,0.0,0.0,0.0,0.0,0.0,0.0,6.0,60.0,1.0,5.607,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,27.24609375,13.0,0.0,157.68,12.4592592592593,0.3125,32.0,0.0,1.0,93.167,8.69822485207101,4.0,14.0,0.0,32.0,2.0,0.0,456.244990348816,0.0,2.0,10.0,2.0,0.0,11.0,12.0,154.0,1.0,3.0708,31.0,1.0,11.0,1.0,0.0
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,25.6198347107438,15.0,0.0,59.32,10.5081216159933,0.242424242424242,33.0,0.0,0.0,108.156,6.11862643080125,4.0,16.0,0.0,33.0,0.0,0.0,430.703988075256,3.0,0.0,8.0,0.0,0.0,4.0,12.0,164.0,1.0,6.54398,31.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.125,4.0,0.0,0.0,2.52,0.0,8.0,0.0,0.0,36.462,1.8,2.0,5.0,0.0,8.0,0.0,0.0,142.971996307373,0.0,0.0,0.0,0.0,0.0,0.0,6.0,36.0,1.0,2.9934,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,13.0666666666667,7.0,0.0,49.36,5.36507936507936,0.2,15.0,0.0,0.0,57.2555,3.5,3.0,8.0,0.0,15.0,0.0,0.0,262.454993247986,0.0,1.0,3.0,0.0,0.0,2.0,6.0,72.0,1.0,2.164,15.0,0.0,3.0,0.0,1.0
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,20.7270408163265,16.0,0.0,70.54,9.97229916897507,0.25,28.0,0.0,0.0,97.787,5.9972838388411,1.0,17.0,0.0,28.0,0.0,0.0,355.671991348267,0.0,0.0,7.0,0.0,0.0,6.0,17.0,132.0,1.0,4.4059,26.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,5.14285714285714,3.0,0.0,27.64,2.34375,0.0,7.0,0.0,0.0,31.8951,1.5,0.0,4.0,0.0,7.0,1.0,0.0,86.072998046875,3.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,1.0,0.561,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,12.0714285714286,7.0,0.0,112.86,4.68,0.214285714285714,14.0,0.0,0.0,50.0405,4.38781163434903,0.0,8.0,0.0,14.0,2.0,0.0,208.153997421265,0.0,2.0,3.0,2.0,0.0,5.0,6.0,68.0,1.0,1.4617,14.0,0.0,6.0,0.0,1.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,12.0714285714286,8.0,0.0,52.6,5.77777777777778,0.285714285714286,14.0,0.0,0.0,49.121,3.27272727272727,0.0,9.0,0.0,14.0,0.0,0.0,184.105995178223,0.0,0.0,4.0,0.0,0.0,4.0,6.0,64.0,1.0,1.2598,14.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,24.2711058263971,12.0,0.0,130.16,9.42768595041322,0.206896551724138,29.0,1.0,1.0,95.8458,7.0387338608913,4.0,13.0,0.0,29.0,1.0,0.0,428.686990737915,0.0,1.0,6.0,2.0,0.0,7.0,12.0,146.0,1.0,5.9275,28.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,22.68,17.0,0.0,27.69,11.4075,0.3,30.0,0.0,0.0,113.251,7.33506944444444,0.0,18.0,0.0,30.0,0.0,0.0,348.271990776062,0.0,0.0,9.0,0.0,0.0,3.0,18.0,140.0,1.0,6.37200000000001,28.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,10.0833333333333,5.0,0.0,71.84,3.80622837370242,0.0833333333333333,12.0,1.0,0.0,49.6964,2.25,2.0,6.0,0.0,12.0,1.0,0.0,202.983995437622,0.0,0.0,1.0,0.0,0.0,3.0,6.0,58.0,1.0,3.007,12.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,24.2711058263971,13.0,0.0,157.68,11.4075,0.310344827586207,29.0,0.0,1.0,98.445,7.65052059755546,0.0,14.0,0.0,29.0,2.0,0.0,392.263993263245,0.0,2.0,9.0,2.0,0.0,11.0,12.0,138.0,1.0,2.0263,28.0,1.0,11.0,1.0,0.0
-InChI%3D1S%2FCClN%2Fc2-1-3,3.0,1.0,0.0,23.79,2.0,0.0,2.0,0.0,0.0,11.466,0.0,1.0,2.0,0.0,2.0,0.0,0.0,61.4709987640381,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,1.0,0.70628,3.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,15.8790170132325,9.0,0.0,30.71,7.51300728407908,0.130434782608696,23.0,0.0,0.0,74.0632,4.2603550295858,2.0,10.0,0.0,23.0,0.0,0.0,288.267993927002,0.0,0.0,3.0,0.0,0.0,3.0,11.0,108.0,1.0,1.843,21.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.125,4.0,0.0,0.0,3.11111111111111,0.125,8.0,0.0,0.0,36.533,1.8,0.0,5.0,0.0,8.0,0.0,0.0,96.0879974365234,0.0,0.0,1.0,0.0,0.0,0.0,6.0,34.0,1.0,2.3296,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,19.047619047619,8.0,0.0,46.61,9.9039780521262,0.428571428571429,21.0,0.0,0.0,84.904,5.28979591836735,1.0,9.0,0.0,21.0,0.0,0.0,289.632992744446,0.0,0.0,9.0,0.0,0.0,4.0,6.0,96.0,1.0,2.9463,21.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,14.409972299169,11.0,0.0,95.8,6.9632,0.263157894736842,19.0,0.0,1.0,73.8415,3.99583766909469,0.0,12.0,0.0,19.0,2.0,0.0,250.21799659729,1.0,2.0,5.0,0.0,0.0,5.0,10.0,88.0,1.0,3.2569,18.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,13.0666666666667,8.0,0.0,45.06,5.915,0.2,15.0,0.0,1.0,60.9578,3.8109640831758,2.0,9.0,0.0,15.0,1.0,0.0,239.016994476318,0.0,1.0,3.0,0.0,0.0,4.0,6.0,70.0,1.0,3.0321,15.0,0.0,4.0,1.0,0.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,9.09090909090909,5.0,0.0,20.23,3.6,0.0909090909090909,11.0,0.0,1.0,47.3498,2.21453287197232,0.0,6.0,0.0,11.0,1.0,0.0,136.108996391296,7.0,1.0,1.0,0.0,0.0,1.0,0.0,52.0,1.0,2.4395,11.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,16.0555555555556,8.0,0.0,82.48,6.9632,0.333333333333333,18.0,0.0,0.0,77.658,4.56599286563615,3.0,9.0,0.0,18.0,0.0,0.0,339.502995491028,0.0,0.0,6.0,0.0,0.0,5.0,6.0,86.0,1.0,5.3687,18.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,19.3263888888889,10.0,0.0,41.82,8.39273356401384,0.208333333333333,24.0,0.0,1.0,82.4758,5.78566732412886,3.0,11.0,0.0,24.0,1.0,0.0,307.185991287231,0.0,1.0,5.0,0.0,0.0,3.0,12.0,116.0,1.0,5.1289,23.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,17.3553719008264,11.0,0.0,61.69,8.02222222222222,0.181818181818182,22.0,0.0,1.0,75.9945,5.0,3.0,12.0,0.0,22.0,2.0,0.0,301.614992141724,0.0,2.0,4.0,0.0,0.0,4.0,12.0,104.0,1.0,4.1549,21.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,14.0625,7.0,0.0,91.26,6.07438016528926,0.25,16.0,0.0,0.0,67.6434,5.26446280991736,0.0,8.0,0.0,16.0,2.0,0.0,222.21199798584,0.0,2.0,4.0,0.0,0.0,5.0,6.0,76.0,1.0,1.6576,16.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,18.05,7.0,0.0,55.84,8.44444444444444,0.35,20.0,0.0,0.0,76.756,4.49632653061224,0.0,8.0,0.0,20.0,0.0,0.0,258.167993545532,0.0,0.0,7.0,0.0,0.0,5.0,6.0,94.0,1.0,1.8443,20.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,14.0625,9.0,0.0,57.42,7.35,0.25,16.0,0.0,1.0,64.8968,5.77777777777778,0.0,10.0,0.0,16.0,1.0,0.0,206.139995574951,0.0,1.0,4.0,0.0,0.0,5.0,6.0,72.0,1.0,1.8306,16.0,0.0,5.0,1.0,0.0
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,16.0555555555556,8.0,0.0,57.37,5.96982167352538,0.277777777777778,18.0,0.0,0.0,74.4552,4.26666666666667,1.0,9.0,0.0,18.0,1.0,0.0,272.56299495697,0.0,1.0,5.0,0.0,0.0,4.0,6.0,90.0,1.0,3.9902,18.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,18.7810650887574,10.0,0.0,54.5,9.08734693877551,0.230769230769231,26.0,0.0,0.0,93.528,5.01925925925926,1.0,11.0,0.0,26.0,0.0,0.0,319.689992904663,0.0,0.0,6.0,0.0,0.0,3.0,17.0,122.0,1.0,4.02588,24.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,20.3136,13.0,0.0,71.48,8.58950617283951,0.24,25.0,0.0,0.0,76.5485,6.0464009518144,4.0,14.0,0.0,25.0,0.0,0.0,350.614990234375,0.0,1.0,6.0,0.0,0.0,4.0,12.0,122.0,1.0,3.0633,24.0,1.0,5.0,0.0,1.0
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,11.0769230769231,7.0,0.0,32.59,5.0242214532872,0.153846153846154,13.0,0.0,1.0,56.4768,3.32409972299169,2.0,8.0,0.0,13.0,1.0,0.0,209.010994911194,1.0,1.0,2.0,0.0,0.0,2.0,6.0,60.0,1.0,3.9914,13.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,25.2622222222222,13.0,0.0,69.48,12.1427721594289,0.3,30.0,0.0,0.0,100.448,7.5712,3.0,14.0,0.0,30.0,0.0,0.0,389.223989486694,0.0,0.0,9.0,0.0,0.0,6.0,12.0,142.0,1.0,4.1697,29.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,13.0666666666667,9.0,0.0,61.27,6.55401662049861,0.266666666666667,15.0,0.0,0.0,59.7055,3.8109640831758,0.0,10.0,0.0,15.0,2.0,1.0,190.140995979309,2.0,2.0,4.0,0.0,0.0,3.0,6.0,68.0,1.0,1.6869,15.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,19.0,9.0,0.0,171.32,9.83364839319471,0.666666666666667,18.0,0.0,0.0,95.575,8.0,0.0,10.0,0.0,18.0,0.0,0.0,362.311002731323,0.0,0.0,12.0,0.0,0.0,8.0,0.0,82.0,1.0,6.3065,19.0,0.0,8.0,0.0,0.0
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,16.0,7.0,0.0,45.61,7.35,0.4,15.0,0.0,0.0,74.55,5.77777777777778,3.0,8.0,0.0,15.0,0.0,0.0,288.541995048523,0.0,0.0,6.0,0.0,0.0,3.0,0.0,70.0,1.0,4.8439,16.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,14.9173553719008,10.0,0.0,51.56,6.84,0.0909090909090909,22.0,0.0,0.0,78.514,3.4425,2.0,11.0,0.0,22.0,0.0,0.0,295.087993621826,0.0,0.0,2.0,0.0,0.0,4.0,18.0,104.0,1.0,3.9074,20.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,21.0434782608696,7.0,0.0,163.42,7.92,0.260869565217391,23.0,2.0,0.0,88.2544,4.98866213151927,0.0,8.0,0.0,23.0,1.0,0.0,328.220994949341,0.0,0.0,6.0,2.0,0.0,8.0,6.0,116.0,1.0,3.9008,23.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,20.7270408163265,14.0,0.0,35.53,9.0,0.25,28.0,0.0,0.0,103.304,5.09342560553633,2.0,15.0,0.0,28.0,0.0,0.0,371.133990287781,3.0,0.0,7.0,0.0,0.0,3.0,12.0,136.0,1.0,6.1133,26.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,17.3553719008264,10.0,0.0,50.94,7.05078125,0.272727272727273,22.0,0.0,1.0,84.1998,4.73338203067933,1.0,11.0,0.0,22.0,1.0,0.0,285.648993492126,3.0,1.0,6.0,0.0,0.0,3.0,11.0,108.0,1.0,3.3415,21.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,13.9591836734694,8.0,0.0,49.17,5.78,0.142857142857143,21.0,0.0,0.0,70.066,2.88,2.0,9.0,0.0,21.0,0.0,0.0,289.056993484497,0.0,0.0,3.0,0.0,0.0,4.0,11.0,102.0,1.0,2.4847,19.0,2.0,5.0,0.0,0.0
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,15.0588235294118,8.0,0.0,115.41,6.25,0.294117647058824,17.0,1.0,0.0,69.158,4.0,0.0,9.0,0.0,17.0,0.0,0.0,265.141997337341,0.0,0.0,5.0,0.0,0.0,6.0,6.0,82.0,1.0,3.9731,17.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,12.0714285714286,7.0,0.0,45.61,6.47750865051903,0.357142857142857,14.0,0.0,0.0,62.781,3.59183673469388,0.0,8.0,0.0,14.0,0.0,0.0,194.193997383118,3.0,0.0,5.0,0.0,0.0,3.0,0.0,62.0,1.0,3.5141,14.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.0,1.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,24.421,0.0,3.0,2.0,0.0,3.0,0.0,0.0,162.820997238159,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,1.0,2.1425,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,9.09090909090909,4.0,0.0,12.89,3.1640625,0.0909090909090909,11.0,0.0,0.0,48.484,2.5,4.0,5.0,0.0,11.0,0.0,0.0,227.884994506836,0.0,0.0,1.0,0.0,0.0,1.0,6.0,54.0,1.0,3.5617,11.0,1.0,1.0,0.0,0.0
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,21.0,13.0,0.0,159.7,11.552,0.5,20.0,0.0,0.0,89.327,9.58579881656805,0.0,14.0,0.0,20.0,0.0,0.0,336.334999084473,0.0,0.0,10.0,0.0,0.0,11.0,0.0,90.0,1.0,3.0792,21.0,0.0,11.0,0.0,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,9.09090909090909,5.0,0.0,46.53,4.13265306122449,0.181818181818182,11.0,0.0,0.0,39.4463,2.21453287197232,0.0,6.0,0.0,11.0,1.0,1.0,144.08499622345,0.0,1.0,2.0,0.0,0.0,3.0,6.0,50.0,1.0,1.1788,11.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.0,1.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,21.347,0.0,3.0,2.0,0.0,3.0,0.0,0.0,118.369997024536,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,1.0,1.9864,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,15.39,9.0,0.0,106.35,6.18549346016647,0.15,20.0,0.0,0.0,73.2131,4.23140495867769,0.0,10.0,0.0,20.0,2.0,0.0,264.224996566772,0.0,1.0,3.0,2.0,0.0,6.0,12.0,98.0,1.0,2.5572,19.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,23.04,7.0,0.0,97.63,9.27392257121987,0.32,25.0,0.0,0.0,88.429,5.48960302457467,5.0,8.0,0.0,25.0,0.0,0.0,385.293992996216,2.0,0.0,8.0,0.0,0.0,5.0,6.0,124.0,1.0,5.2429,25.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,10.0833333333333,4.0,0.0,0.0,3.39506172839506,0.0,12.0,0.0,0.0,57.846,1.5625,6.0,5.0,0.0,12.0,0.0,0.0,284.783992767334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.0,1.0,3.6444,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,17.8112,12.0,0.0,78.2,7.92,0.12,25.0,0.0,1.0,93.198,4.15879017013232,1.0,13.0,0.0,25.0,1.0,0.0,331.718994140625,3.0,1.0,3.0,0.0,0.0,5.0,6.0,120.0,1.0,5.123,23.0,1.0,5.0,1.0,0.0
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,14.0,8.0,0.0,110.56,8.32,0.307692307692308,13.0,0.0,2.0,50.7256,6.1875,0.0,9.0,0.0,13.0,2.0,0.0,188.101996421814,0.0,2.0,4.0,0.0,0.0,7.0,0.0,56.0,1.0,0.40278,14.0,0.0,7.0,1.0,0.0
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,13.4320987654321,9.0,0.0,40.46,5.32544378698225,0.111111111111111,18.0,0.0,0.0,68.3416,3.0625,0.0,10.0,0.0,18.0,2.0,2.0,212.162994384766,0.0,2.0,2.0,0.0,0.0,2.0,12.0,88.0,1.0,3.4237,17.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,13.0666666666667,7.0,0.0,69.19,5.915,0.133333333333333,15.0,0.0,0.0,59.3464,5.04,1.0,8.0,0.0,15.0,2.0,0.0,213.586996078491,0.0,2.0,2.0,0.0,0.0,3.0,6.0,70.0,1.0,1.0094,15.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,22.68,14.0,0.0,59.32,9.87128177393186,0.233333333333333,30.0,0.0,0.0,114.102,5.3890306122449,2.0,15.0,0.0,30.0,0.0,0.0,486.053990364075,3.0,0.0,7.0,0.0,0.0,4.0,12.0,146.0,1.0,6.49018,28.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,22.0416666666667,8.0,0.0,120.9,9.08734693877551,0.333333333333333,24.0,2.0,0.0,86.2954,5.25,3.0,9.0,0.0,24.0,1.0,0.0,333.160991668701,2.0,0.0,8.0,0.0,0.0,6.0,6.0,118.0,1.0,4.7768,24.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,15.39,8.0,0.0,123.04,6.18549346016647,0.25,20.0,0.0,0.0,75.7092,3.02958579881657,0.0,9.0,0.0,20.0,0.0,0.0,305.231998443604,0.0,0.0,5.0,0.0,0.0,7.0,6.0,98.0,1.0,3.0791,19.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,6.125,4.0,0.0,46.25,2.52,0.0,8.0,0.0,0.0,32.5192,1.8,0.0,5.0,0.0,8.0,2.0,1.0,102.071997642517,0.0,1.0,0.0,0.0,0.0,2.0,6.0,36.0,1.0,0.9744,8.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,13.4320987654321,8.0,0.0,76.54,5.76,0.222222222222222,18.0,0.0,0.0,67.728,2.87970615243343,1.0,9.0,0.0,18.0,0.0,0.0,261.644995689392,0.0,0.0,4.0,0.0,0.0,3.0,10.0,86.0,1.0,2.2795,17.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,16.3718820861678,7.0,0.0,59.08,7.31985731272295,0.238095238095238,21.0,0.0,0.0,71.1122,3.62130177514793,0.0,8.0,0.0,21.0,0.0,0.0,260.163993835449,0.0,0.0,5.0,0.0,0.0,6.0,6.0,100.0,1.0,1.5879,20.0,1.0,6.0,0.0,0.0
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,15.39,9.0,0.0,52.82,6.18549346016647,0.1,20.0,0.0,1.0,79.0426,3.36596055514974,2.0,10.0,0.0,20.0,2.0,1.0,285.064992904663,6.0,2.0,2.0,0.0,0.0,3.0,6.0,98.0,1.0,5.2574,19.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,7.11111111111111,4.0,0.0,20.23,2.72222222222222,0.0,9.0,0.0,0.0,37.5808,1.70414201183432,0.0,5.0,0.0,9.0,1.0,1.0,112.086997032166,0.0,1.0,0.0,0.0,0.0,1.0,6.0,42.0,1.0,2.009,9.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,11.1111111111111,7.0,0.0,64.93,4.3491124260355,0.0,18.0,0.0,0.0,68.0738,2.20415224913495,0.0,8.0,0.0,18.0,2.0,0.0,198.163995742798,0.0,0.0,0.0,0.0,0.0,3.0,16.0,88.0,1.0,2.5524,16.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,12.0714285714286,8.0,0.0,41.57,5.77777777777778,0.285714285714286,14.0,0.0,0.0,57.9327,3.96,1.0,9.0,0.0,14.0,1.0,0.0,248.014995574951,0.0,1.0,4.0,0.0,0.0,4.0,6.0,64.0,1.0,2.4742,14.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,10.0833333333333,5.0,0.0,44.76,4.296875,0.166666666666667,12.0,0.0,0.0,41.265,3.515625,0.0,6.0,0.0,12.0,0.0,0.0,160.083995819092,0.0,0.0,2.0,0.0,0.0,4.0,0.0,56.0,1.0,1.047,12.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,22.68,14.0,0.0,59.32,9.87128177393186,0.233333333333333,30.0,0.0,0.0,107.954,5.3890306122449,2.0,15.0,0.0,30.0,0.0,0.0,397.151989936829,3.0,0.0,7.0,0.0,0.0,4.0,12.0,146.0,1.0,6.17798,28.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,16.3718820861678,8.0,0.0,60.17,6.84,0.238095238095238,21.0,0.0,1.0,76.6008,4.49632653061224,1.0,9.0,0.0,21.0,1.0,0.0,277.625993728638,3.0,1.0,5.0,0.0,0.0,4.0,11.0,102.0,1.0,2.9161,20.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,10.0,6.0,0.0,79.48,5.76,0.333333333333333,9.0,0.0,1.0,43.6968,5.53086419753086,0.0,7.0,0.0,9.0,1.0,0.0,152.13399887085,0.0,1.0,3.0,0.0,0.0,5.0,0.0,38.0,1.0,1.2432,10.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.0,2.0,0.0,0.0,2.22222222222222,0.2,5.0,0.0,0.0,30.988,3.0,4.0,3.0,0.0,5.0,0.0,0.0,165.833995819092,0.0,0.0,1.0,0.0,0.0,0.0,0.0,22.0,1.0,2.5938,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,6.125,3.0,0.0,0.0,2.08264462809917,0.0,8.0,0.0,0.0,35.0522,1.8,0.0,4.0,0.0,8.0,0.0,0.0,98.0839977264404,1.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,1.0,1.2055,8.0,1.0,0.0,1.0,0.0
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,22.2908093278464,7.0,0.0,76.85,9.0,0.259259259259259,27.0,0.0,0.0,85.1307,5.09342560553633,5.0,8.0,0.0,27.0,0.0,0.0,379.24499130249,2.0,0.0,7.0,0.0,0.0,5.0,6.0,134.0,1.0,3.9521,26.0,2.0,5.0,0.0,0.0
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,14.0,6.0,0.0,45.61,7.3125,0.538461538461538,13.0,0.0,0.0,64.777,7.04,0.0,7.0,0.0,13.0,0.0,0.0,194.193997383118,4.0,0.0,7.0,0.0,0.0,3.0,0.0,58.0,1.0,3.4735,14.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,15.39,9.0,0.0,133.44,6.63520408163265,0.25,20.0,0.0,0.0,79.918,3.55555555555556,0.0,10.0,0.0,20.0,0.0,0.0,305.235999107361,0.0,0.0,5.0,0.0,0.0,7.0,11.0,96.0,1.0,2.6501,19.0,1.0,8.0,0.0,0.0
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,51.84,22.0,0.0,182.42,21.9657142857143,0.114285714285714,70.0,0.0,3.0,236.2074,11.4667709912465,0.0,23.0,0.0,70.0,3.0,0.0,826.531978607178,4.0,3.0,8.0,0.0,0.0,15.0,0.0,350.0,1.0,5.9714,64.0,6.0,15.0,0.0,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,3.0,0.0,0.0,4.0,0.25,4.0,0.0,0.0,25.713,4.0,2.0,4.0,0.0,4.0,0.0,0.0,106.938997268677,0.0,0.0,1.0,0.0,0.0,0.0,0.0,14.0,1.0,1.9777,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,1.0,0.0,0.0,54.36,0.0833333333333333,0.0,6.0,0.0,0.0,27.68,0.00694444444444444,0.0,1.0,0.0,6.0,0.0,0.0,123.896003723145,0.0,0.0,0.0,0.0,0.0,4.0,0.0,36.0,1.0,3.4448,4.0,3.0,0.0,0.0,0.0
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,29.554419284149,15.0,0.0,48.78,12.6975308641975,0.216216216216216,37.0,0.0,0.0,120.2498,10.0017236426314,6.0,16.0,0.0,37.0,2.0,0.0,470.290987014771,2.0,2.0,8.0,0.0,0.0,4.0,12.0,182.0,1.0,6.14620000000001,35.0,1.0,4.0,2.0,0.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,5.0,0.0,54.57,4.79289940828402,0.4,10.0,0.0,0.0,42.4985,4.44444444444444,2.0,6.0,0.0,10.0,0.0,0.0,213.919996261597,0.0,0.0,4.0,0.0,0.0,4.0,0.0,46.0,1.0,2.6804,11.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,13.0666666666667,5.0,0.0,137.46,5.36507936507936,0.2,15.0,3.0,0.0,52.908,3.5,0.0,6.0,0.0,15.0,0.0,0.0,210.080995559692,0.0,0.0,3.0,0.0,0.0,6.0,6.0,72.0,1.0,2.9808,15.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,7.11111111111111,3.0,0.0,20.23,2.72222222222222,0.0,9.0,0.0,0.0,37.5808,1.46938775510204,0.0,4.0,0.0,9.0,1.0,1.0,112.086997032166,0.0,1.0,0.0,0.0,0.0,1.0,6.0,42.0,1.0,2.009,9.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,17.0526315789474,8.0,0.0,54.57,7.1358024691358,0.263157894736842,19.0,0.0,0.0,78.0115,4.23140495867769,4.0,9.0,0.0,19.0,0.0,0.0,356.89199256897,0.0,0.0,5.0,0.0,0.0,4.0,6.0,92.0,1.0,5.6015,19.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,1.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,16.573,0.0,2.0,2.0,0.0,2.0,0.0,0.0,82.9169979095459,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,1.4215,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,11.0769230769231,7.0,0.0,32.34,5.0242214532872,0.230769230769231,13.0,0.0,0.0,54.1577,3.7037037037037,1.0,8.0,0.0,13.0,1.0,0.0,187.564995765686,0.0,1.0,3.0,0.0,0.0,3.0,6.0,60.0,1.0,2.4335,13.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,22.0,14.0,0.0,35.53,11.522633744856,0.523809523809524,21.0,0.0,0.0,92.845,13.1944444444444,0.0,15.0,0.0,21.0,0.0,0.0,276.205992698669,4.0,0.0,11.0,0.0,0.0,3.0,0.0,96.0,1.0,5.062,22.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,20.0454545454545,12.0,0.0,81.03,10.7142857142857,0.409090909090909,22.0,0.0,0.0,92.408,6.57439446366782,0.0,13.0,0.0,22.0,0.0,0.0,298.257994651794,3.0,0.0,9.0,0.0,0.0,5.0,0.0,100.0,1.0,3.8751,22.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,14.0625,5.0,0.0,137.46,5.55765595463138,0.1875,16.0,3.0,0.0,57.645,3.25,0.0,6.0,0.0,16.0,0.0,0.0,222.091995239258,0.0,0.0,3.0,0.0,0.0,6.0,6.0,78.0,1.0,3.2892,16.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,6.125,3.0,0.0,32.59,3.11111111111111,0.0,8.0,0.0,1.0,30.59,2.22222222222222,0.0,4.0,0.0,8.0,1.0,0.0,102.071997642517,2.0,1.0,0.0,0.0,0.0,2.0,0.0,34.0,1.0,0.9525,8.0,1.0,2.0,0.0,0.0
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,25.0,21.0,0.0,140.41,20.3136,0.833333333333333,24.0,0.0,0.0,109.031,24.0,0.0,22.0,0.0,24.0,7.0,0.0,314.246994018555,8.0,4.0,20.0,0.0,0.0,6.0,0.0,98.0,1.0,1.1972,25.0,0.0,6.0,5.0,0.0
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,28.2387511478421,16.0,0.0,83.64,11.6201582673886,0.242424242424242,33.0,0.0,2.0,94.3106,8.62809917355372,9.0,17.0,0.0,33.0,2.0,0.0,483.633985519409,0.0,2.0,8.0,0.0,0.0,6.0,12.0,164.0,1.0,5.9721,32.0,0.0,6.0,1.0,0.0
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,22.2908093278464,10.0,0.0,103.91,7.78799351000541,0.148148148148148,27.0,0.0,0.0,80.3119,4.54320987654321,8.0,11.0,0.0,27.0,1.0,0.0,433.119990348816,0.0,0.0,4.0,0.0,0.0,4.0,11.0,140.0,1.0,5.14488,26.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,18.3402646502836,9.0,0.0,57.26,6.85714285714286,0.173913043478261,23.0,0.0,0.0,86.584,4.30839002267574,2.0,10.0,0.0,23.0,0.0,0.0,327.081992149353,0.0,0.0,4.0,0.0,0.0,3.0,11.0,116.0,1.0,4.217,22.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,9.2421875,6.0,0.0,69.81,3.86776859504132,0.0625,16.0,0.0,0.0,57.2017,1.76,0.0,7.0,0.0,16.0,1.0,0.0,194.197998046875,0.0,1.0,1.0,0.0,0.0,2.0,15.0,76.0,1.0,2.6864,14.0,2.0,3.0,0.0,0.0
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,13.0666666666667,5.0,0.0,147.18,5.36507936507936,0.2,15.0,3.0,0.0,40.9446,3.5,0.0,6.0,0.0,15.0,0.0,0.0,216.068996429443,0.0,0.0,3.0,0.0,0.0,9.0,0.0,72.0,1.0,-0.2631,15.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,18.05,11.0,0.0,78.9,9.8496,0.45,20.0,0.0,0.0,69.314,6.12,0.0,12.0,0.0,20.0,0.0,0.0,264.147993087769,0.0,0.0,9.0,0.0,0.0,6.0,6.0,90.0,1.0,1.5832,20.0,0.0,6.0,0.0,0.0
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,14.0625,9.0,0.0,45.61,7.35,0.375,16.0,0.0,0.0,71.064,4.81663516068053,1.0,10.0,0.0,16.0,0.0,0.0,241.657996177673,0.0,0.0,6.0,0.0,0.0,3.0,6.0,72.0,1.0,4.035,16.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,12.0714285714286,7.0,0.0,41.82,5.77777777777778,0.214285714285714,14.0,0.0,1.0,57.3968,4.88888888888889,1.0,8.0,0.0,14.0,1.0,0.0,201.567995071411,0.0,1.0,3.0,0.0,0.0,3.0,6.0,64.0,1.0,3.3105,14.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,10.0833333333333,4.0,0.0,85.04,2.75,0.0,12.0,0.0,0.0,46.036,1.70132325141777,0.0,5.0,0.0,12.0,0.0,0.0,200.195999145508,0.0,0.0,0.0,4.0,0.0,4.0,0.0,64.0,1.0,2.2426,12.0,1.0,4.0,0.0,0.0
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,19.3263888888889,9.0,0.0,94.37,7.08692476260044,0.166666666666667,24.0,0.0,0.0,82.3447,4.34567901234568,4.0,10.0,0.0,24.0,1.0,0.0,377.114993095398,0.0,1.0,4.0,2.0,0.0,5.0,11.0,122.0,1.0,3.4966,23.0,1.0,7.0,0.0,0.0
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,14.0625,7.0,0.0,82.48,5.55765595463138,0.25,16.0,0.0,0.0,68.424,3.49519890260631,3.0,8.0,0.0,16.0,0.0,0.0,315.480996131897,0.0,0.0,4.0,0.0,0.0,5.0,6.0,78.0,1.0,4.5885,16.0,1.0,5.0,0.0,0.0
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,27.0460189919649,10.0,0.0,203.05,8.79084287200832,0.027027027027027,37.0,0.0,5.0,117.7689,3.51734072022161,1.0,11.0,0.0,37.0,8.0,1.0,471.699988365173,0.0,7.0,1.0,0.0,0.0,10.0,6.0,198.0,1.0,-2.1639,34.0,0.0,10.0,1.0,0.0
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,24.0384615384615,15.0,0.0,117.94,13.2231404958678,0.461538461538462,26.0,2.0,0.0,101.615,8.71005917159763,0.0,16.0,0.0,26.0,0.0,0.0,340.205991744995,6.0,0.0,12.0,0.0,0.0,6.0,6.0,118.0,1.0,5.9339,26.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,15.0,7.0,0.0,110.96,6.55401662049861,0.571428571428571,14.0,0.0,0.0,77.565,7.875,0.0,8.0,0.0,14.0,0.0,0.0,267.272001266479,0.0,0.0,8.0,0.0,0.0,5.0,0.0,66.0,1.0,5.1569,15.0,0.0,5.0,0.0,0.0
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,2.0,0.0,0.0,17.07,0.0,0.0,1.0,0.0,0.0,7.121,0.0,0.0,1.0,0.0,1.0,0.0,0.0,28.0099992752075,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,1.0,-0.1849,2.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,20.0454545454545,12.0,0.0,185.96,10.7142857142857,0.272727272727273,22.0,0.0,2.0,92.7496,7.90842872008325,0.0,13.0,0.0,22.0,4.0,0.0,328.28999710083,0.0,4.0,6.0,0.0,0.0,10.0,6.0,100.0,1.0,2.642,22.0,0.0,10.0,2.0,0.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,14.0,7.0,0.0,99.79,7.3125,0.384615384615385,13.0,0.0,1.0,56.7168,5.48096885813149,0.0,8.0,0.0,13.0,1.0,0.0,206.161997795105,0.0,1.0,5.0,0.0,0.0,7.0,0.0,58.0,1.0,0.3115,14.0,0.0,7.0,0.0,0.0
\ No newline at end of file
+SMILES,AromaticOHGroups,SO2Groups,HBA1,KierShape2,HBA2,KierShape3,BasicGroups,AcidicGroups,NumberOfBonds,HeteroCycles,NumberOfAtoms,GraphShapeCoefficient,NO2Groups,AliphaticOHGroups,RotatableBonds,FractionRotatableBonds,LogP,HBD1,NumberOfHal,MolecularWeight,HBD2,HydrophobicGroups,ZagrebIndex1,HeavyBonds,PolarSurfaceArea,TopologicalDiameter,AromaticBonds,KierShape1,MolarRefractivity
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,0,3.0,6.01171875,4.0,3.12244897959184,0.0,0.0,22.0,2.0,20.0,8.0,0.0,0.0,3.0,0.136363636363636,3.6642,0.0,3.0,364.972992897034,0.0,0.0,108.0,22.0,39.94,9.0,11.0,14.9173553719008,81.446
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,0,2.0,4.68,2.0,2.75,0.0,0.0,15.0,2.0,14.0,8.0,0.0,0.0,0.0,0.0,2.1044,0.0,0.0,172.14599609375,0.0,0.0,70.0,15.0,6.48,9.0,0.0,10.5155555555556,54.6724
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,0,1.0,6.01171875,1.0,3.27662105889352,0.0,0.0,21.0,0.0,20.0,9.0,0.0,1.0,3.0,0.142857142857143,5.5995,1.0,5.0,361.417990684509,1.0,0.0,106.0,21.0,20.23,10.0,12.0,16.3718820861678,86.1928
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.0,0,11.0,15.0089232599643,11.0,10.2083333333333,2.0,0.0,32.0,0.0,31.0,13.0,0.0,3.0,10.0,0.3125,4.1805,3.0,0.0,424.308992385864,3.0,0.0,146.0,32.0,163.12,14.0,12.0,27.24609375,119.8474
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,0,4.0,5.17479191438763,4.0,2.65927977839335,0.0,0.0,19.0,1.0,18.0,7.0,0.0,0.0,3.0,0.157894736842105,3.4588,0.0,4.0,339.993993759155,0.0,0.0,96.0,19.0,62.68,8.0,0.0,14.409972299169,72.5092
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.0,0,3.0,5.671875,3.0,3.7037037037037,0.0,0.0,13.0,1.0,13.0,7.0,0.0,0.0,2.0,0.153846153846154,0.2324,2.0,1.0,189.56499671936,2.0,0.0,58.0,13.0,69.19,8.0,6.0,11.0769230769231,50.1564
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.0,0,2.0,5.0242214532872,3.0,3.7037037037037,0.0,1.0,13.0,0.0,13.0,7.0,0.0,0.0,3.0,0.230769230769231,1.1221,0.0,2.0,214.99099445343,1.0,0.0,60.0,13.0,49.36,8.0,6.0,11.0769230769231,47.6505
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.0,2,4.0,6.622248661511,5.0,3.75887573964497,0.0,0.0,26.0,1.0,24.0,9.0,0.0,0.0,5.0,0.192307692307692,4.2861,0.0,3.0,347.228992462158,0.0,0.0,134.0,26.0,85.62,10.0,11.0,18.7810650887574,76.5085
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,0,5.0,9.87128177393186,1.0,5.79561042524005,0.0,0.0,29.0,0.0,28.0,10.0,2.0,0.0,7.0,0.241379310344828,6.3872,0.0,5.0,409.637989044189,0.0,0.0,144.0,29.0,94.88,11.0,12.0,24.2711058263971,97.222
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,0,1.0,4.79289940828402,1.0,2.84444444444444,0.0,0.0,11.0,0.0,11.0,7.0,0.0,0.0,2.0,0.181818181818182,2.7283,0.0,0.0,136.108996391296,0.0,0.0,48.0,11.0,9.23,8.0,6.0,9.09090909090909,47.702
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,0,4.0,15.7889273356401,4.0,10.0535395597858,0.0,0.0,28.0,0.0,28.0,16.0,0.0,0.0,16.0,0.571428571428571,6.43300000000001,0.0,0.0,352.259990692139,0.0,12.0,124.0,28.0,52.6,17.0,6.0,26.0357142857143,113.619
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.0,0,2.0,7.92,3.0,4.15879017013232,0.0,0.0,24.0,1.0,23.0,9.0,0.0,0.0,5.0,0.208333333333333,5.45548,0.0,5.0,396.528990745544,0.0,0.0,118.0,24.0,37.95,10.0,11.0,19.3263888888889,83.921
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,0,2.0,1.85185185185185,2.0,2.66666666666667,0.0,0.0,6.0,0.0,7.0,2.0,0.0,2.0,1.0,0.166666666666667,1.5911,2.0,3.0,162.378995895386,2.0,0.0,30.0,6.0,40.46,3.0,0.0,7.0,27.4046
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.0,2,9.0,10.518626734843,9.0,6.84297520661157,1.0,0.0,27.0,1.0,26.0,13.0,0.0,1.0,7.0,0.259259259259259,2.0237,2.0,1.0,385.703993797302,2.0,0.0,128.0,27.0,147.5,14.0,12.0,22.2908093278464,93.1855
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.0,0,3.0,9.62975778546713,3.0,5.76190476190476,1.0,0.0,26.0,2.0,24.0,15.0,0.0,0.0,6.0,0.230769230769231,3.2229,1.0,1.0,305.226992607117,1.0,0.0,120.0,26.0,37.64,16.0,12.0,18.7810650887574,88.3976
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,0,6.0,7.55555555555556,4.0,5.26748971193416,0.0,0.0,18.0,0.0,18.0,9.0,1.0,0.0,7.0,0.388888888888889,4.4449,0.0,0.0,277.152997016907,0.0,0.0,84.0,18.0,115.41,10.0,6.0,16.0555555555556,73.655
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.0,0,2.0,8.02469135802469,2.0,4.30221200804367,0.0,0.0,28.0,0.0,27.0,12.0,0.0,0.0,6.0,0.214285714285714,5.5518,0.0,8.0,404.623987197876,0.0,3.0,146.0,28.0,26.3,13.0,6.0,23.280612244898,81.559
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.0,0,2.0,5.080078125,4.0,2.27555555555556,0.0,1.0,21.0,2.0,19.0,6.0,0.0,0.0,1.0,0.0476190476190476,1.0113,0.0,1.0,249.155993461609,1.0,0.0,106.0,21.0,62.13,7.0,11.0,13.9591836734694,66.215
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,0.0,0,5.0,5.78,6.0,2.88,1.0,1.0,20.0,2.0,19.0,7.0,0.0,0.0,3.0,0.15,-0.499399999999999,1.0,0.0,246.160994529724,2.0,2.0,100.0,20.0,94.48,8.0,6.0,15.39,61.8141
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,0,2.0,3.0,4.0,1.171875,0.0,0.0,15.0,2.0,13.0,5.0,0.0,0.0,0.0,0.0,2.2524,0.0,0.0,182.18699836731,0.0,0.0,74.0,15.0,58.43,6.0,14.0,8.32,53.107
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,0,4.0,3.2,3.0,3.0,0.0,0.0,5.0,0.0,6.0,3.0,0.0,0.0,2.0,0.4,0.9366,0.0,0.0,102.992999076843,0.0,0.0,20.0,5.0,69.67,4.0,0.0,6.0,21.6245
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0,0,3.0,7.51300728407908,3.0,3.85484830458061,0.0,0.0,22.0,0.0,21.0,9.0,0.0,1.0,5.0,0.227272727272727,3.7924,1.0,2.0,311.078991889954,1.0,0.0,106.0,22.0,46.53,10.0,12.0,17.3553719008264,82.5358
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,0,1.0,4.48148148148148,1.0,2.26843100189036,0.0,0.0,14.0,0.0,13.0,6.0,0.0,0.0,1.0,0.0714285714285714,3.0592,1.0,0.0,160.130995750427,1.0,0.0,64.0,14.0,20.23,7.0,12.0,9.55102040816327,53.5428
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,0,3.0,5.18559556786704,3.0,3.27272727272727,0.0,0.0,14.0,0.0,14.0,7.0,0.0,1.0,2.0,0.142857142857143,2.5344,1.0,0.0,178.125995635986,1.0,0.0,66.0,14.0,41.82,8.0,6.0,12.0714285714286,57.2688
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,0.0,0,5.0,4.88842975206612,6.0,3.2256,1.0,0.0,15.0,1.0,15.0,7.0,0.0,1.0,3.0,0.2,1.8156,1.0,0.0,212.192997932434,1.0,0.0,74.0,15.0,89.85,8.0,5.0,13.0666666666667,62.9998
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,0,4.0,5.915,4.0,3.5,0.0,0.0,15.0,0.0,15.0,8.0,0.0,1.0,3.0,0.2,2.9479,1.0,0.0,210.19299697876,1.0,0.0,70.0,15.0,67.12,9.0,6.0,13.0666666666667,64.3128
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,0.0,0,5.0,9.66686496133254,5.0,5.9904,0.0,0.0,28.0,0.0,27.0,11.0,0.0,1.0,6.0,0.214285714285714,4.7809,1.0,0.0,340.252991676331,1.0,0.0,138.0,28.0,62.13,12.0,12.0,23.280612244898,108.7353
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,1.0,0,3.0,2.72222222222222,3.0,1.70414201183432,0.0,0.0,9.0,0.0,9.0,4.0,0.0,0.0,0.0,0.0,0.5566,3.0,0.0,116.078997612,1.0,0.0,42.0,9.0,72.27,5.0,6.0,7.11111111111111,36.9316
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.0,0,4.0,6.84,5.0,4.49632653061224,0.0,0.0,21.0,1.0,20.0,8.0,0.0,0.0,5.0,0.238095238095238,3.1243,0.0,1.0,277.625993728638,0.0,3.0,102.0,21.0,57.01,9.0,11.0,16.3718820861678,75.601
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.0,0,2.0,5.78,2.0,3.19113573407202,0.0,0.0,20.0,1.0,19.0,8.0,0.0,0.0,3.0,0.15,3.5794,0.0,5.0,302.037991523743,0.0,0.0,100.0,20.0,20.31,9.0,6.0,15.39,64.4482
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.0,2,6.0,5.36507936507936,6.0,3.8109640831758,0.0,0.0,15.0,0.0,15.0,8.0,0.0,1.0,3.0,0.2,1.5987,2.0,0.0,220.16499710083,1.0,0.0,72.0,15.0,110.36,9.0,6.0,13.0666666666667,55.1572
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,1.0,0,5.0,9.0,6.0,4.54320987654321,0.0,0.0,28.0,1.0,26.0,12.0,0.0,0.0,3.0,0.107142857142857,3.94878,1.0,3.0,398.571990966797,1.0,0.0,136.0,28.0,91.8,13.0,18.0,20.7270408163265,98.2218
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,0,4.0,3.2396694214876,4.0,2.0,0.0,0.0,9.0,1.0,9.0,4.0,0.0,1.0,1.0,0.111111111111111,0.36,2.0,0.0,118.074997901917,2.0,0.0,40.0,9.0,69.86,5.0,6.0,7.11111111111111,31.4895
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.0,0,6.0,6.47750865051903,6.0,5.48096885813149,0.0,0.0,13.0,0.0,14.0,7.0,0.0,1.0,5.0,0.384615384615385,1.894,1.0,0.0,209.052996635437,1.0,0.0,60.0,13.0,87.16,8.0,0.0,14.0,52.4543
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,0,1.0,2.22222222222222,2.0,3.0,0.0,1.0,5.0,0.0,6.0,2.0,0.0,0.0,1.0,0.2,-0.6876,0.0,0.0,80.0419979095459,1.0,0.0,22.0,5.0,40.13,3.0,0.0,6.0,20.5075
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.0,0,6.0,9.42768595041322,6.0,4.85492674518816,0.0,0.0,31.0,1.0,28.0,15.0,0.0,0.0,5.0,0.161290322580645,4.6379,1.0,0.0,356.251991271973,1.0,0.0,150.0,31.0,67.87,16.0,18.0,21.2403746097815,101.4819
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.0,0,7.0,11.9234404536862,5.0,7.77520661157025,0.0,0.0,32.0,0.0,31.0,14.0,1.0,0.0,10.0,0.3125,5.6909,0.0,4.0,446.655987739563,0.0,0.0,156.0,32.0,107.65,15.0,12.0,27.24609375,103.3025
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,0,8.0,9.8336483931947,8.0,7.3728,0.0,0.0,18.0,0.0,19.0,8.0,0.0,0.0,11.0,0.611111111111111,2.7724,0.0,0.0,311.21199798584,0.0,0.0,82.0,18.0,138.26,9.0,0.0,19.0,77.791
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,0.0,0,10.0,11.6230968112611,10.0,6.11248197404262,0.0,0.0,39.0,1.0,36.0,15.0,0.0,0.0,9.0,0.230769230769231,3.4668,0.0,4.0,510.702986717224,0.0,0.0,196.0,39.0,106.97,16.0,12.0,28.9940828402367,112.6074
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.0,2,11.0,10.15625,11.0,5.9904,1.0,0.0,28.0,1.0,27.0,12.0,0.0,1.0,7.0,0.25,1.7951,1.0,0.0,378.26099395752,1.0,0.0,136.0,28.0,152.55,13.0,12.0,23.280612244898,94.5943
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0,0,2.0,5.77777777777778,2.0,3.27272727272727,0.0,0.0,14.0,0.0,14.0,6.0,0.0,0.0,4.0,0.285714285714286,2.6668,0.0,1.0,197.579995155334,0.0,0.0,64.0,14.0,20.31,7.0,6.0,12.0714285714286,59.784
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.0,0,2.0,5.0242214532872,3.0,3.7037037037037,0.0,1.0,13.0,0.0,13.0,7.0,0.0,0.0,3.0,0.230769230769231,0.7771,0.0,1.0,191.548995018005,1.0,0.0,60.0,13.0,49.36,8.0,6.0,11.0769230769231,47.3775
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.0,0,4.0,4.296875,3.0,2.25,0.0,0.0,12.0,1.0,12.0,5.0,1.0,1.0,3.0,0.25,0.6152,1.0,0.0,162.083996772766,1.0,0.0,56.0,12.0,83.87,6.0,5.0,10.0833333333333,42.8718
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,0,1.0,5.0242214532872,0.0,3.0,0.0,0.0,14.0,0.0,13.0,7.0,0.0,0.0,2.0,0.142857142857143,3.4302,1.0,0.0,158.138996124268,1.0,0.0,62.0,14.0,12.03,8.0,12.0,9.55102040816327,56.1667
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.0,0,4.0,7.26643598615917,4.0,4.52111838191553,0.0,0.0,23.0,1.0,22.0,10.0,0.0,1.0,5.0,0.217391304347826,3.2671,1.0,3.0,297.170991897583,1.0,2.0,114.0,23.0,55.24,11.0,12.0,18.3402646502836,72.9938
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.0,0,7.0,11.9234404536862,5.0,7.77520661157025,0.0,0.0,32.0,0.0,31.0,15.0,1.0,0.0,10.0,0.3125,5.6909,0.0,4.0,446.655987739563,0.0,0.0,156.0,32.0,107.65,16.0,12.0,27.24609375,103.3025
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.0,0,4.0,9.10650887573964,4.0,5.05785123966942,0.0,0.0,20.0,0.0,20.0,7.0,0.0,1.0,7.0,0.35,3.3171,1.0,1.0,275.629993438721,1.0,0.0,92.0,20.0,52.9,8.0,6.0,18.05,84.0088
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.0,0,1.0,7.71349862258953,1.0,5.8641975308642,1.0,0.0,23.0,1.0,22.0,11.0,0.0,0.0,5.0,0.217391304347826,4.424,1.0,0.0,270.225993156433,1.0,1.0,112.0,23.0,13.67,12.0,6.0,18.3402646502836,93.2019
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,0,5.0,6.07438016528926,5.0,4.81663516068053,0.0,0.0,16.0,1.0,16.0,8.0,0.0,0.0,3.0,0.1875,1.09278,2.0,1.0,227.593996047974,2.0,0.0,76.0,16.0,89.75,9.0,6.0,14.0625,60.8114
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0,5.0,8.32,5.0,7.04,0.0,0.0,13.0,0.0,14.0,8.0,0.0,0.0,9.0,0.692307692307692,4.4208,0.0,0.0,255.261001586914,0.0,0.0,56.0,13.0,110.96,9.0,0.0,14.0,73.22
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,0.0,0,4.0,9.46745562130178,4.0,6.26086956521739,0.0,0.0,27.0,0.0,26.0,12.0,0.0,0.0,7.0,0.259259259259259,4.4515,1.0,0.0,324.253992080688,1.0,0.0,132.0,27.0,49.41,13.0,12.0,22.2908093278464,105.1247
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,0,6.0,9.33333333333333,6.0,6.57439446366782,0.0,0.0,23.0,0.0,22.0,12.0,0.0,2.0,5.0,0.217391304347826,3.8114,2.0,0.0,284.18599319458,2.0,0.0,106.0,23.0,83.64,13.0,12.0,18.3402646502836,84.7056
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,0.0,0,6.0,13.2366230677765,6.0,9.33333333333333,0.0,0.0,24.0,1.0,24.0,17.0,0.0,3.0,14.0,0.583333333333333,1.932,3.0,0.0,312.19199180603,3.0,10.0,106.0,24.0,96.22,18.0,0.0,22.0416666666667,90.5634
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.0,0,7.0,7.69526627218935,7.0,4.79500520291363,0.0,0.0,19.0,1.0,19.0,8.0,0.0,0.0,7.0,0.368421052631579,3.1779,0.0,0.0,285.179997444153,0.0,0.0,90.0,19.0,98.61,9.0,6.0,17.0526315789474,79.487
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.0,0,5.0,10.0957336108221,5.0,5.5,0.0,0.0,24.0,0.0,23.0,10.0,0.0,0.0,7.0,0.291666666666667,3.0975,0.0,0.0,294.200992584229,0.0,0.0,110.0,24.0,57.12,11.0,12.0,19.3263888888889,87.515
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.0,0,7.0,7.55555555555556,7.0,4.89795918367347,0.0,0.0,18.0,1.0,18.0,8.0,0.0,0.0,7.0,0.388888888888889,2.9844,0.0,0.0,275.160997390747,0.0,0.0,84.0,18.0,104.6,9.0,6.0,16.0555555555556,71.736
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0,0,3.0,8.59171597633136,3.0,9.91735537190083,1.0,0.0,12.0,0.0,13.0,9.0,0.0,1.0,7.0,0.583333333333333,-0.1384,2.0,0.0,168.110996246338,2.0,1.0,50.0,12.0,46.26,10.0,0.0,13.0,55.6025
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.0,0,6.0,8.16326530612245,4.0,5.0176,0.0,0.0,17.0,0.0,17.0,8.0,1.0,2.0,7.0,0.411764705882353,0.8933,3.0,0.0,228.11899471283,3.0,0.0,76.0,17.0,107.54,9.0,6.0,15.0588235294118,63.4203
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0,2.0,2.56,3.0,1.2409972299169,0.0,0.0,11.0,1.0,10.0,4.0,0.0,0.0,0.0,0.0,2.585,1.0,0.0,162.218000411987,1.0,0.0,52.0,11.0,79.93,5.0,10.0,6.69421487603306,46.872
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.0,0,3.0,3.79985390796202,3.0,1.28,0.0,0.0,21.0,1.0,19.0,6.0,0.0,0.0,0.0,0.0,4.5555,0.0,6.0,400.88099193573,0.0,0.0,116.0,21.0,54.74,7.0,0.0,13.9591836734694,77.4985
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.0,2,10.0,9.87128177393186,10.0,6.25,1.0,0.0,30.0,2.0,28.0,13.0,0.0,1.0,7.0,0.233333333333333,2.2538,2.0,0.0,388.275993347168,2.0,0.0,146.0,30.0,148.45,14.0,12.0,22.68,98.06
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.0,0,8.0,9.08734693877551,9.0,5.25,0.0,0.0,25.0,2.0,24.0,12.0,0.0,0.0,9.0,0.36,3.5413,0.0,0.0,353.210995674133,0.0,0.0,120.0,25.0,126.08,13.0,10.0,20.3136,92.0715
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0,5.0,5.61224489795918,5.0,6.25,0.0,0.0,11.0,0.0,12.0,7.0,0.0,1.0,4.0,0.363636363636364,1.6742,1.0,0.0,176.15599822998,1.0,0.0,50.0,11.0,79.48,8.0,0.0,12.0,53.1588
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.0,0,6.0,4.59183673469388,7.0,2.56,0.0,0.0,18.0,2.0,17.0,7.0,0.0,1.0,2.0,0.111111111111111,1.0287,1.0,0.0,240.202997207642,1.0,0.0,92.0,18.0,97.8,8.0,5.0,13.4320987654321,59.7012
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0,2.0,1.33333333333333,3.0,0.0,0.0,1.0,3.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.4892,0.0,1.0,127.90099811554,1.0,0.0,12.0,3.0,57.2,2.0,0.0,4.0,10.9865
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.0,0,5.0,7.51300728407908,1.0,5.0,0.0,0.0,21.0,0.0,21.0,8.0,2.0,0.0,6.0,0.285714285714286,5.0573,1.0,0.0,274.170993804932,1.0,1.0,104.0,21.0,103.67,9.0,6.0,19.047619047619,86.1617
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,0,7.0,6.07438016528926,9.0,3.76923076923077,0.0,0.0,16.0,1.0,16.0,8.0,0.0,0.0,6.0,0.375,2.172,0.0,0.0,291.251001358032,0.0,0.0,76.0,16.0,158.02,9.0,5.0,14.0625,69.046
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0,0,3.0,4.13265306122449,3.0,2.21453287197232,0.0,0.0,11.0,0.0,11.0,5.0,0.0,0.0,2.0,0.181818181818182,1.286,1.0,0.0,142.09299659729,0.0,0.0,50.0,11.0,44.48,6.0,6.0,9.09090909090909,43.9584
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,0,3.0,3.2,3.0,3.0,0.0,0.0,5.0,0.0,6.0,3.0,0.0,3.0,2.0,0.4,-1.6681,3.0,0.0,84.0299978256226,3.0,0.0,20.0,5.0,60.69,4.0,0.0,6.0,20.1784
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,0,0.0,4.48148148148148,0.0,2.47933884297521,0.0,0.0,14.0,0.0,13.0,6.0,0.0,0.0,1.0,0.0714285714285714,4.007,0.0,1.0,179.584995269775,0.0,0.0,64.0,14.0,0.0,7.0,12.0,9.55102040816327,56.888
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,0,3.0,2.72222222222222,3.0,1.70414201183432,1.0,0.0,9.0,1.0,9.0,4.0,0.0,0.0,0.0,0.0,0.8867,1.0,0.0,152.203001022339,1.0,0.0,42.0,9.0,65.07,5.0,0.0,7.11111111111111,41.9721
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,0.0,0,5.0,13.921231326392,5.0,8.56123662306778,0.0,0.0,35.0,0.0,33.0,17.0,0.0,0.0,10.0,0.285714285714286,6.62798000000001,0.0,2.0,428.28498840332,0.0,2.0,164.0,35.0,68.55,18.0,18.0,27.585306122449,118.057
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,0.0,0,3.0,8.90909090909091,3.0,5.23497917906008,1.0,0.0,25.0,0.0,23.0,11.0,0.0,1.0,5.0,0.2,5.3303,1.0,1.0,307.67499256134,1.0,2.0,116.0,25.0,35.83,12.0,12.0,17.8112,95.4168
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.0,0,2.0,9.24038026256225,2.0,5.08680462241333,0.0,0.0,31.0,0.0,29.0,14.0,0.0,0.0,7.0,0.225806451612903,6.66240000000001,0.0,4.0,400.697988510132,0.0,3.0,156.0,31.0,26.3,15.0,12.0,23.6586888657648,107.163
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.0,0,2.0,4.47258979206049,3.0,2.24,0.0,1.0,16.0,1.0,15.0,6.0,0.0,0.0,1.0,0.0625,1.9051,0.0,2.0,237.020994186401,1.0,0.0,78.0,16.0,53.02,7.0,11.0,11.484375,56.78
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0,0,4.0,5.55765595463138,4.0,3.49519890260631,0.0,0.0,16.0,0.0,16.0,7.0,0.0,0.0,4.0,0.25,5.1935,0.0,3.0,313.48499584198,0.0,0.0,78.0,16.0,69.59,8.0,6.0,14.0625,70.629
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.0,2,5.0,6.18549346016647,5.0,4.79500520291363,0.0,0.0,19.0,0.0,19.0,7.0,0.0,0.0,5.0,0.263157894736842,4.3952,0.0,3.0,334.159996032715,0.0,0.0,96.0,19.0,74.3,8.0,6.0,17.0526315789474,79.445
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0,0.0,4.296875,0.0,2.25,0.0,0.0,13.0,0.0,12.0,6.0,0.0,0.0,1.0,0.0769230769230769,3.3536,0.0,0.0,144.131996154785,0.0,0.0,58.0,13.0,0.0,7.0,12.0,8.59171597633136,51.878
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.0,2,2.0,5.78,2.0,3.19113573407202,0.0,0.0,20.0,0.0,19.0,9.0,0.0,0.0,2.0,0.1,6.2138,0.0,4.0,350.008993148804,0.0,0.0,100.0,20.0,42.52,10.0,12.0,15.39,78.42
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0,2.0,1.63265306122449,2.0,0.979591836734694,0.0,0.0,6.0,1.0,6.0,2.0,0.0,0.0,0.0,0.0,-0.7827,3.0,0.0,80.0499992370605,3.0,0.0,26.0,6.0,68.32,3.0,5.0,4.16666666666667,18.7931
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,0.0,0,4.0,9.62975778546713,4.0,5.25,0.0,0.0,25.0,0.0,24.0,9.0,0.0,0.0,7.0,0.28,3.4406,0.0,0.0,302.223992347717,0.0,0.0,118.0,25.0,46.61,10.0,12.0,20.3136,95.026
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.0,0,5.0,7.05078125,5.0,4.48753462603878,1.0,0.0,22.0,1.0,21.0,9.0,0.0,0.0,3.0,0.136363636363636,4.1851,0.0,0.0,282.26299571991,0.0,0.0,108.0,22.0,61.21,10.0,6.0,17.3553719008264,85.5184
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0,0,6.0,8.22684310018904,6.0,5.26748971193416,0.0,0.0,17.0,0.0,18.0,8.0,0.0,0.0,8.0,0.470588235294118,2.7426,0.0,1.0,280.538994789124,0.0,0.0,80.0,17.0,74.88,9.0,0.0,18.0,69.1905
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0,4.0,4.48148148148148,0.0,2.72108843537415,0.0,0.0,13.0,0.0,13.0,5.0,2.0,0.0,2.0,0.153846153846154,2.8578,0.0,0.0,176.086996078491,0.0,0.0,62.0,13.0,91.64,6.0,6.0,11.0769230769231,48.823
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.0,0,4.0,5.17479191438763,4.0,2.65927977839335,0.0,0.0,19.0,1.0,18.0,7.0,0.0,0.0,2.0,0.105263157894737,3.4863,0.0,2.0,277.041993141174,0.0,0.0,96.0,19.0,46.61,8.0,6.0,14.409972299169,65.8312
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,0,4.0,5.77777777777778,4.0,2.99432892249527,0.0,0.0,14.0,0.0,14.0,6.0,0.0,0.0,4.0,0.285714285714286,1.2598,0.0,0.0,184.105995178223,0.0,0.0,64.0,14.0,52.6,7.0,6.0,12.0714285714286,49.121
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.0,0,5.0,6.9575,5.0,3.24107142857143,0.0,0.0,26.0,1.0,24.0,11.0,0.0,0.0,5.0,0.192307692307692,2.9028,0.0,0.0,306.211992263794,0.0,5.0,132.0,26.0,63.68,12.0,0.0,18.7810650887574,86.2782
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,0,4.0,10.6875,4.0,6.54934601664685,0.0,0.0,20.0,0.0,20.0,12.0,0.0,0.0,10.0,0.5,3.6004,0.0,0.0,256.171993255615,0.0,4.0,88.0,20.0,52.6,13.0,6.0,18.05,76.823
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,0,0.0,3.2396694214876,0.0,2.0,0.0,0.0,9.0,0.0,9.0,4.0,0.0,0.0,1.0,0.111111111111111,2.81,0.0,0.0,108.098997116089,0.0,0.0,40.0,9.0,0.0,5.0,6.0,7.11111111111111,40.531
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.0,0,7.0,8.39273356401384,7.0,4.15879017013232,0.0,0.0,24.0,1.0,23.0,9.0,0.0,0.0,8.0,0.333333333333333,4.4667,0.0,1.0,376.71799659729,0.0,0.0,116.0,24.0,123.04,10.0,6.0,19.3263888888889,94.5842
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,0,1.0,3.39506172839506,1.0,1.5625,0.0,0.0,12.0,0.0,12.0,4.0,0.0,0.0,0.0,0.0,4.6592,1.0,5.0,265.329993247986,1.0,0.0,60.0,12.0,20.23,5.0,6.0,10.0833333333333,53.1568
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.0,0,5.0,12.3984375,5.0,8.04432132963989,0.0,0.0,26.0,1.0,25.0,15.0,0.0,0.0,11.0,0.423076923076923,6.3895,0.0,1.0,355.740993499756,0.0,6.0,116.0,26.0,77.38,16.0,12.0,21.301775147929,104.336
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.0,0,3.0,7.85204081632653,3.0,4.02337472607743,0.0,0.0,21.0,0.0,20.0,9.0,0.0,0.0,6.0,0.285714285714286,3.4755,0.0,0.0,250.191993713379,0.0,0.0,98.0,21.0,29.54,10.0,11.0,16.3718820861678,81.966
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.0,0,5.0,10.6837606837607,5.0,5.75778546712803,0.0,0.0,29.0,1.0,27.0,11.0,0.0,0.0,6.0,0.206896551724138,3.5856,0.0,1.0,365.686990737915,0.0,0.0,136.0,29.0,48.0,12.0,12.0,21.7027348394768,103.2562
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,0.0,0,3.0,8.3232,3.0,4.23140495867769,0.0,0.0,19.0,0.0,19.0,7.0,0.0,0.0,7.0,0.368421052631579,3.1641,0.0,1.0,261.622993469238,0.0,0.0,88.0,19.0,29.54,8.0,6.0,17.0526315789474,80.101
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,0,4.0,4.48148148148148,4.0,4.1522491349481,0.0,0.0,12.0,0.0,13.0,5.0,0.0,0.0,5.0,0.416666666666667,3.6512,0.0,4.0,373.727994918823,0.0,0.0,60.0,12.0,54.57,6.0,0.0,13.0,58.7885
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.0,0,4.0,10.08,4.0,5.43751795461074,0.0,0.0,31.0,0.0,29.0,14.0,0.0,0.0,7.0,0.225806451612903,6.31708,0.0,3.0,416.149989128113,0.0,3.0,152.0,31.0,59.32,15.0,12.0,23.6586888657648,107.912
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.0,0,6.0,7.05078125,6.0,4.05,1.0,0.0,22.0,1.0,21.0,9.0,0.0,1.0,3.0,0.136363636363636,3.0873,1.0,2.0,317.066992759705,1.0,0.0,108.0,22.0,73.21,10.0,6.0,17.3553719008264,75.8302
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,0,6.0,7.69526627218935,6.0,5.47919143876338,0.0,0.0,19.0,1.0,19.0,8.0,0.0,0.0,7.0,0.368421052631579,4.2353,0.0,0.0,283.183997154236,0.0,0.0,90.0,19.0,95.37,9.0,6.0,17.0526315789474,79.249
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,0,3.0,5.77777777777778,3.0,3.96,0.0,0.0,14.0,0.0,14.0,7.0,0.0,0.0,5.0,0.357142857142857,4.7952,0.0,0.0,231.217000007629,0.0,0.0,64.0,14.0,76.43,8.0,6.0,12.0714285714286,68.977
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.0,0,4.0,6.07438016528926,4.0,3.49519890260631,0.0,0.0,17.0,1.0,16.0,8.0,0.0,1.0,2.0,0.117647058823529,3.2695,1.0,0.0,222.203996658325,1.0,0.0,78.0,17.0,67.12,9.0,6.0,12.4567474048443,67.2758
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,0,3.0,7.78799351000541,5.0,3.56033324375168,1.0,1.0,29.0,2.0,26.0,12.0,0.0,0.0,4.0,0.137931034482759,1.198,1.0,1.0,337.224991798401,2.0,0.0,144.0,29.0,69.81,13.0,11.0,19.3222354340071,91.3241
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,0,2.0,3.86776859504132,2.0,1.64828303850156,0.0,0.0,16.0,3.0,14.0,6.0,0.0,0.0,0.0,0.0,1.8584,0.0,0.0,172.14599609375,0.0,0.0,76.0,16.0,6.48,7.0,0.0,9.2421875,52.5584
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0,0,3.0,7.71349862258953,3.0,4.30839002267574,0.0,0.0,23.0,0.0,22.0,9.0,0.0,1.0,5.0,0.217391304347826,4.3991,1.0,2.0,411.991991996765,1.0,0.0,112.0,23.0,46.53,10.0,12.0,18.3402646502836,92.5108
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,0,6.0,6.47750865051903,6.0,5.48096885813149,0.0,0.0,13.0,0.0,14.0,7.0,0.0,0.0,6.0,0.461538461538462,1.4807,0.0,0.0,211.044996261597,0.0,0.0,60.0,13.0,80.87,8.0,0.0,14.0,48.4825
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,0.0,0,5.0,15.39,5.0,19.0588235294118,2.0,0.0,19.0,0.0,20.0,16.0,0.0,0.0,15.0,0.789473684210526,2.9336,3.0,0.0,254.183994293213,2.0,8.0,78.0,19.0,88.2,17.0,0.0,20.0,82.7198
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.0,0,3.0,6.85714285714286,3.0,3.44047080126754,0.0,0.0,23.0,0.0,22.0,11.0,0.0,0.0,5.0,0.217391304347826,3.4492,0.0,0.0,276.205992698669,0.0,3.0,116.0,23.0,43.37,12.0,0.0,18.3402646502836,85.846
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.0,0,5.0,11.2534626038781,5.0,8.09951325040563,0.0,0.0,28.0,1.0,27.0,17.0,0.0,0.0,10.0,0.357142857142857,5.0033,0.0,3.0,363.205989837646,0.0,2.0,132.0,28.0,57.65,18.0,12.0,23.280612244898,91.712
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0,2,10.0,10.6837606837607,10.0,6.77953825260299,1.0,0.0,28.0,1.0,27.0,13.0,0.0,1.0,8.0,0.285714285714286,2.9201,2.0,1.0,399.706993103027,2.0,0.0,134.0,28.0,148.45,14.0,12.0,23.280612244898,96.082
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.0,2,10.0,9.97229916897507,10.0,6.26086956521739,1.0,0.0,27.0,1.0,26.0,12.0,0.0,1.0,6.0,0.222222222222222,1.1927,2.0,0.0,366.249994277954,2.0,0.0,130.0,27.0,164.57,13.0,12.0,22.2908093278464,88.31
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,0,1.0,5.18559556786704,1.0,2.5344,0.0,0.0,15.0,0.0,14.0,7.0,0.0,0.0,3.0,0.2,1.4936,2.0,0.0,172.14599609375,1.0,0.0,68.0,15.0,39.67,8.0,11.0,10.5155555555556,62.3268
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.0,0,1.0,7.70914127423823,2.0,4.41145833333333,0.0,0.0,26.0,1.0,24.0,10.0,0.0,0.0,3.0,0.115384615384615,4.7381,0.0,3.0,315.20899105072,0.0,0.0,128.0,26.0,22.0,11.0,18.0,18.7810650887574,87.557
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0,0,4.0,8.5895061728395,2.0,5.49702541914548,0.0,0.0,25.0,0.0,24.0,11.0,1.0,0.0,6.0,0.24,5.9812,0.0,4.0,350.614990234375,0.0,0.0,122.0,25.0,64.28,12.0,12.0,20.3136,82.961
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.0,0,3.0,5.18559556786704,4.0,3.59183673469388,0.0,1.0,14.0,1.0,14.0,7.0,0.0,0.0,3.0,0.214285714285714,1.1705,0.0,3.0,252.439993858337,1.0,0.0,66.0,14.0,62.25,8.0,6.0,12.0714285714286,50.4555
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,0,6.0,3.80622837370242,6.0,1.8595041322314,0.0,0.0,12.0,1.0,12.0,5.0,0.0,4.0,2.0,0.166666666666667,-1.4074,4.0,0.0,168.059995651245,4.0,0.0,58.0,12.0,107.22,6.0,0.0,10.0833333333333,35.2562
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0,0,2.0,3.40828402366864,3.0,1.99111111111111,0.0,1.0,10.0,0.0,10.0,4.0,0.0,0.0,1.0,0.1,-0.3677,1.0,0.0,130.081996917725,1.0,0.0,46.0,10.0,66.15,5.0,6.0,8.1,35.8714
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0,0,5.0,8.13148283418554,1.0,4.80340264650284,0.0,0.0,25.0,0.0,24.0,8.0,2.0,0.0,8.0,0.32,5.1946,0.0,3.0,331.164991378784,0.0,3.0,124.0,25.0,94.88,9.0,6.0,20.3136,84.316
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.0,0,4.0,5.36507936507936,5.0,3.2256,0.0,1.0,15.0,1.0,15.0,7.0,0.0,0.0,3.0,0.2,0.2384,1.0,3.0,249.991993904114,1.0,0.0,72.0,15.0,88.27,8.0,6.0,13.0666666666667,49.8159
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0,1.0,2.52,1.0,1.8,0.0,0.0,8.0,0.0,8.0,4.0,0.0,0.0,0.0,0.0,1.9222,1.0,1.0,121.525997161865,0.0,0.0,36.0,8.0,26.02,5.0,6.0,6.125,35.8644
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0,0.0,2.22222222222222,0.0,3.0,0.0,0.0,5.0,0.0,6.0,2.0,0.0,0.0,0.0,0.0,3.853,0.0,4.0,531.637996673584,0.0,0.0,22.0,5.0,0.0,3.0,0.0,6.0,63.106
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,0,3.0,4.47258979206049,3.0,1.96875,0.0,0.0,16.0,1.0,15.0,8.0,0.0,0.0,4.0,0.25,1.8637,0.0,0.0,192.128994941711,0.0,0.0,78.0,16.0,38.83,9.0,6.0,11.484375,55.3
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,1.0,0,9.0,8.29369797859691,9.0,3.37035123966942,1.0,0.0,35.0,0.0,32.0,10.0,0.0,4.0,1.0,0.0285714285714286,-1.7881,7.0,0.0,420.247989654541,6.0,1.0,186.0,35.0,182.82,11.0,6.0,25.1036734693878,111.3691
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,0,4.0,3.2,3.0,5.33333333333333,0.0,1.0,5.0,0.0,6.0,3.0,0.0,0.0,2.0,0.4,0.6726,1.0,0.0,102.992999076843,1.0,0.0,20.0,5.0,80.67,4.0,0.0,6.0,21.4513
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,0,3.0,7.63888888888889,3.0,5.32544378698225,0.0,0.0,11.0,0.0,12.0,6.0,0.0,0.0,7.0,0.636363636363636,2.9815,0.0,0.0,170.171998023987,0.0,2.0,46.0,11.0,45.61,7.0,0.0,12.0,55.683
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,0.0,0,5.0,7.92,1.0,4.98866213151927,0.0,0.0,23.0,0.0,23.0,7.0,2.0,0.0,6.0,0.260869565217391,5.1914,0.0,3.0,319.153991699219,0.0,0.0,116.0,23.0,94.88,8.0,6.0,21.0434782608696,81.839
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,0,0.0,6.18549346016647,0.0,3.98615916955017,0.0,0.0,20.0,0.0,19.0,9.0,0.0,0.0,3.0,0.15,6.4955,0.0,5.0,345.418991088867,0.0,0.0,98.0,20.0,0.0,10.0,12.0,15.39,85.037
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0,2,5.0,4.3491124260355,5.0,2.20415224913495,0.0,0.0,17.0,1.0,16.0,6.0,0.0,0.0,1.0,0.0588235294117647,2.3642,1.0,0.0,228.187996864319,1.0,0.0,86.0,17.0,74.86,7.0,6.0,12.4567474048443,54.7336
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,0.0,0,3.0,9.0,3.0,5.09342560553633,0.0,0.0,28.0,0.0,26.0,14.0,0.0,0.0,7.0,0.25,5.76050000000001,0.0,0.0,324.249991416931,0.0,3.0,136.0,28.0,35.53,15.0,12.0,20.7270408163265,102.946
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.0,0,4.0,4.68,4.0,2.5344,0.0,0.0,15.0,1.0,14.0,7.0,0.0,1.0,2.0,0.133333333333333,1.7548,2.0,0.0,182.11799621582,2.0,0.0,70.0,15.0,70.5,8.0,10.0,10.5155555555556,52.8265
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.0,2,8.0,8.39273356401384,8.0,5.5,1.0,0.0,24.0,1.0,23.0,11.0,0.0,1.0,4.0,0.166666666666667,2.0595,2.0,1.0,345.682994842529,2.0,0.0,116.0,24.0,138.27,12.0,12.0,19.3263888888889,81.9805
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,1.0,0,3.0,5.671875,3.0,3.7037037037037,0.0,0.0,13.0,0.0,13.0,8.0,0.0,0.0,4.0,0.307692307692308,1.959,1.0,0.0,168.106995582581,1.0,1.0,58.0,13.0,46.53,9.0,6.0,11.0769230769231,48.6803
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,2.2836,0.0,4.0,137.36799621582,0.0,0.0,20.0,4.0,0.0,2.0,0.0,5.0,21.398
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.0,0,3.0,5.55765595463138,3.0,4.42361111111111,1.0,0.0,16.0,0.0,16.0,7.0,0.0,1.0,3.0,0.1875,2.8125,1.0,3.0,221.116993904114,1.0,0.0,78.0,16.0,35.83,8.0,6.0,14.0625,54.8548
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,0,4.0,7.40816326530612,4.0,6.12244897959184,0.0,0.0,12.0,0.0,13.0,7.0,0.0,0.0,8.0,0.666666666666667,4.4174,0.0,0.0,223.194000244141,0.0,2.0,52.0,12.0,86.71,8.0,0.0,13.0,64.7305
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.0,0,3.0,4.83555555555556,3.0,2.4,0.0,0.0,20.0,2.0,18.0,7.0,0.0,0.0,1.0,0.05,2.87488,1.0,2.0,242.139993667603,1.0,0.0,100.0,20.0,58.04,8.0,11.0,13.005,57.1467
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0,0,5.0,4.0,5.0,3.70247933884298,0.0,0.0,9.0,0.0,10.0,4.0,0.0,1.0,3.0,0.333333333333333,2.0803,1.0,0.0,173.08899974823,1.0,0.0,42.0,9.0,94.0,5.0,0.0,10.0,43.8683
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.0,0,4.0,8.13148283418554,3.0,5.25,0.0,1.0,25.0,0.0,24.0,11.0,1.0,0.0,5.0,0.2,3.946,0.0,4.0,354.602990150452,1.0,0.0,124.0,25.0,95.18,12.0,12.0,20.3136,76.809
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,0,3.0,5.36507936507936,3.0,2.76543209876543,0.0,0.0,16.0,0.0,15.0,7.0,0.0,1.0,2.0,0.125,2.7624,1.0,0.0,190.136995315552,1.0,0.0,74.0,16.0,41.82,8.0,11.0,11.484375,60.5638
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0,0.0,2.34375,0.0,1.5,0.0,0.0,7.0,0.0,7.0,3.0,0.0,0.0,0.0,0.0,2.34,0.0,1.0,107.518997192383,0.0,0.0,30.0,7.0,0.0,4.0,6.0,5.14285714285714,31.452
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,0.0,0,2.0,7.35626980534178,3.0,3.33615504566719,0.0,1.0,30.0,0.0,27.0,13.0,0.0,1.0,4.0,0.133333333333333,4.1724,1.0,0.0,336.260991096497,2.0,19.0,154.0,30.0,60.36,14.0,0.0,20.28,105.3153
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.0,0,6.0,10.6837606837607,7.0,5.75778546712803,0.0,0.0,29.0,1.0,27.0,14.0,0.0,0.0,8.0,0.275862068965517,4.2389,0.0,1.0,369.678991317749,0.0,0.0,136.0,29.0,65.82,15.0,17.0,21.7027348394768,101.241
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.0,0,4.0,3.80622837370242,4.0,2.77777777777778,0.0,0.0,11.0,0.0,12.0,4.0,0.0,1.0,4.0,0.363636363636364,2.1609,1.0,3.0,249.372995376587,1.0,0.0,56.0,11.0,65.57,5.0,0.0,12.0,47.9213
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.0,0,6.0,8.58501783590963,7.0,4.48753462603878,0.0,0.0,22.0,1.0,21.0,10.0,0.0,2.0,6.0,0.272727272727273,2.7904,2.0,0.0,272.178994178772,2.0,2.0,102.0,22.0,92.23,11.0,10.0,17.3553719008264,81.7026
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0,0,5.0,8.90909090909091,1.0,5.5,0.0,0.0,23.0,0.0,23.0,8.0,2.0,0.0,8.0,0.347826086956522,5.0234,0.0,4.0,342.595991134644,0.0,1.0,112.0,23.0,94.88,9.0,6.0,21.0434782608696,82.312
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,0,1.0,2.93877551020408,1.0,1.75,0.0,0.0,10.0,0.0,10.0,4.0,0.0,0.0,0.0,0.0,2.194,1.0,0.0,122.105997085571,0.0,0.0,48.0,10.0,26.02,5.0,6.0,8.1,45.0654
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,2.0143,0.0,4.0,120.912996292114,0.0,0.0,20.0,4.0,0.0,2.0,0.0,5.0,16.653
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.0,0,3.0,7.26643598615917,3.0,3.44047080126754,0.0,0.0,24.0,1.0,22.0,8.0,0.0,1.0,3.0,0.125,4.0676,1.0,2.0,319.1059923172,1.0,0.0,116.0,24.0,46.01,9.0,18.0,16.84375,87.0368
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,0,3.0,4.704,3.0,2.65140478668054,0.0,0.0,17.0,1.0,16.0,7.0,0.0,0.0,2.0,0.117647058823529,2.5779,0.0,1.0,225.589994430542,0.0,2.0,84.0,17.0,29.54,8.0,6.0,12.4567474048443,59.5152
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,0,3.0,6.51878678134903,5.0,2.78260869565217,1.0,1.0,30.0,3.0,26.0,11.0,0.0,0.0,3.0,0.1,0.948800000000001,1.0,1.0,337.224991798401,2.0,0.0,154.0,30.0,69.81,12.0,11.0,18.0555555555556,89.1661
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.0,0,2.0,6.18549346016647,2.0,2.88,0.0,0.0,21.0,1.0,19.0,9.0,0.0,0.0,2.0,0.0952380952380952,3.4368,0.0,0.0,232.200994491577,0.0,0.0,100.0,21.0,6.48,10.0,12.0,13.9591836734694,74.6884
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,3.0,0,5.0,5.915,5.0,3.5,0.0,0.0,15.0,0.0,15.0,8.0,0.0,0.0,4.0,0.266666666666667,1.3702,3.0,0.0,200.104994773865,3.0,1.0,70.0,15.0,86.99,9.0,6.0,13.0666666666667,52.0099
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.0,0,6.0,6.07438016528926,4.0,4.0768,0.0,0.0,16.0,0.0,16.0,8.0,1.0,0.0,5.0,0.3125,3.6647,0.0,0.0,253.130997657776,0.0,0.0,76.0,16.0,115.41,9.0,6.0,14.0625,64.421
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,0.0,0,5.0,9.27392257121987,5.0,6.2823147647377,0.0,0.0,26.0,1.0,25.0,14.0,0.0,0.0,7.0,0.269230769230769,4.4864,0.0,4.0,362.62598991394,0.0,0.0,126.0,26.0,57.65,15.0,12.0,21.301775147929,82.871
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.0,0,4.0,6.43786982248521,4.0,2.96296296296296,0.0,0.0,18.0,0.0,18.0,8.0,0.0,0.0,4.0,0.222222222222222,3.8734,0.0,4.0,325.917991638184,0.0,0.0,88.0,18.0,52.6,9.0,6.0,16.0555555555556,69.161
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,1.0,0,2.0,4.13265306122449,2.0,2.5,0.0,0.0,11.0,0.0,11.0,6.0,0.0,1.0,2.0,0.181818181818182,-0.3325,3.0,0.0,142.09299659729,2.0,0.0,50.0,11.0,68.1,7.0,6.0,9.09090909090909,42.9557
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.0,0,2.0,5.76,2.0,2.87970615243343,0.0,0.0,19.0,1.0,17.0,8.0,0.0,0.0,4.0,0.210526315789474,3.1312,0.0,0.0,212.162994384766,0.0,0.0,88.0,19.0,21.76,9.0,12.0,12.0554016620499,67.113
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,0,3.0,3.6,1.0,2.21453287197232,0.0,0.0,11.0,0.0,11.0,5.0,1.0,0.0,1.0,0.0909090909090909,2.0086,1.0,0.0,144.088996887207,0.0,0.0,52.0,11.0,71.84,6.0,6.0,9.09090909090909,44.4134
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.0,0,5.0,7.51300728407908,7.0,4.2603550295858,0.0,0.0,22.0,1.0,21.0,10.0,0.0,0.0,7.0,0.318181818181818,4.8867,0.0,1.0,352.695997238159,0.0,0.0,106.0,22.0,120.8,11.0,10.0,17.3553719008264,90.838
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,1.0,0,3.0,4.13265306122449,3.0,2.5,0.0,0.0,11.0,0.0,11.0,6.0,0.0,0.0,2.0,0.181818181818182,1.1788,1.0,0.0,144.08499622345,1.0,0.0,50.0,11.0,46.53,7.0,6.0,9.09090909090909,39.4463
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.0,0,6.0,9.33333333333333,6.0,6.97887970615243,0.0,0.0,22.0,0.0,22.0,9.0,0.0,0.0,9.0,0.409090909090909,4.5402,1.0,0.0,321.208995819092,1.0,0.0,104.0,22.0,98.69,10.0,6.0,20.0454545454545,92.0302
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,0,6.0,6.25,6.0,4.0,0.0,0.0,17.0,1.0,17.0,7.0,0.0,0.0,4.0,0.235294117647059,1.2198,0.0,0.0,220.146995544434,0.0,0.0,82.0,17.0,58.56,8.0,6.0,15.0588235294118,65.544
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,0.0,0,6.0,18.56,6.0,13.9171597633136,0.0,0.0,30.0,1.0,30.0,23.0,0.0,3.0,20.0,0.666666666666667,4.27260000000001,3.0,0.0,384.257989883423,3.0,16.0,130.0,30.0,96.22,24.0,0.0,28.0333333333333,118.2654
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,0,3.0,2.93877551020408,2.0,1.55017301038062,0.0,0.0,10.0,1.0,10.0,4.0,1.0,0.0,1.0,0.1,1.1599,0.0,0.0,134.073997497559,0.0,0.0,48.0,10.0,63.64,5.0,5.0,8.1,36.767
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,1.0,0,3.0,4.68,4.0,2.34319526627219,0.0,0.0,14.0,1.0,14.0,6.0,0.0,0.0,2.0,0.142857142857143,1.9908,1.0,1.0,248.014995574951,1.0,1.0,68.0,14.0,55.12,7.0,6.0,12.0714285714286,57.6008
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,0.0,0,4.0,9.86805555555556,4.0,5.50676378772112,0.0,0.0,32.0,0.0,30.0,14.0,0.0,0.0,8.0,0.25,7.46098,0.0,4.0,645.861989021301,0.0,3.0,160.0,32.0,59.32,15.0,12.0,24.638671875,130.392
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.0,0,6.0,6.25,4.0,4.0,2.0,0.0,18.0,2.0,17.0,9.0,1.0,0.0,4.0,0.222222222222222,0.5846,1.0,1.0,245.584995269775,1.0,0.0,84.0,18.0,86.34,10.0,6.0,13.4320987654321,59.2281
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,0,0.0,2.22222222222222,0.0,0.473372781065089,0.0,0.0,25.0,0.0,21.0,5.0,0.0,0.0,0.0,0.0,5.8616,0.0,11.0,510.092987060547,0.0,0.0,164.0,25.0,0.0,6.0,0.0,13.44,92.452
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.0,0,6.0,7.85204081632653,7.0,4.76470588235294,0.0,0.0,21.0,1.0,20.0,10.0,0.0,0.0,7.0,0.333333333333333,3.5942,0.0,0.0,297.190997123718,0.0,0.0,98.0,21.0,100.3,11.0,11.0,16.3718820861678,79.75
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,0,2.0,4.68,2.0,2.02040816326531,0.0,0.0,14.0,0.0,14.0,5.0,0.0,0.0,0.0,0.0,4.04356,0.0,4.0,265.913993835449,0.0,0.0,68.0,14.0,47.58,6.0,6.0,12.0714285714286,55.912
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,0,5.0,6.47750865051903,5.0,6.1875,0.0,0.0,13.0,0.0,14.0,7.0,0.0,1.0,5.0,0.384615384615385,2.3119,1.0,0.0,200.177997589111,1.0,3.0,60.0,13.0,79.48,8.0,0.0,14.0,62.3448
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0,0,3.0,7.26643598615917,3.0,3.92561983471074,0.0,0.0,24.0,1.0,22.0,9.0,0.0,0.0,4.0,0.166666666666667,2.2549,0.0,2.0,300.278993606567,0.0,0.0,116.0,24.0,30.71,10.0,17.0,16.84375,77.7782
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,0,0.0,3.17896274653031,0.0,0.998959417273673,0.0,0.0,20.0,0.0,18.0,5.0,0.0,0.0,0.0,0.0,5.6828,0.0,8.0,403.733989715576,0.0,0.0,114.0,20.0,0.0,6.0,0.0,13.005,81.216
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,0,4.0,4.3491124260355,4.0,2.48828125,0.0,0.0,17.0,1.0,16.0,6.0,0.0,0.0,2.0,0.117647058823529,3.1964,0.0,3.0,292.5299949646,0.0,0.0,86.0,17.0,62.68,7.0,6.0,12.4567474048443,62.6032
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0,1.0,2.34375,1.0,1.5,0.0,0.0,7.0,0.0,7.0,3.0,0.0,0.0,0.0,0.0,1.5196,0.0,0.0,88.0649976730347,0.0,3.0,30.0,7.0,17.07,4.0,0.0,5.14285714285714,28.092
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.0,0,3.0,7.26643598615917,3.0,3.44047080126754,0.0,0.0,24.0,1.0,22.0,8.0,0.0,1.0,3.0,0.125,3.5533,1.0,2.0,302.650992393494,1.0,0.0,116.0,24.0,46.01,9.0,18.0,16.84375,81.9848
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.0,0,4.0,9.474609375,5.0,5.5,0.0,0.0,24.0,1.0,23.0,11.0,0.0,0.0,8.0,0.333333333333333,4.6024,0.0,3.0,360.542991638184,0.0,1.0,112.0,24.0,47.36,12.0,11.0,19.3263888888889,91.852
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.0,0,8.0,12.8888888888889,8.0,6.99768595041322,0.0,0.0,32.0,1.0,30.0,13.0,0.0,0.0,8.0,0.25,4.09318,0.0,0.0,386.257990837097,0.0,0.0,148.0,32.0,103.56,14.0,18.0,24.638671875,106.781
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,0.0,0,3.0,7.05078125,4.0,4.48753462603878,0.0,0.0,22.0,1.0,21.0,8.0,0.0,1.0,4.0,0.181818181818182,3.99,1.0,2.0,309.090992927551,1.0,3.0,108.0,22.0,50.94,9.0,11.0,17.3553719008264,86.1128
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.0,0,3.0,4.02216066481994,4.0,2.08333333333333,0.0,1.0,13.0,1.0,13.0,5.0,0.0,0.0,1.0,0.0769230769230769,0.9875,1.0,3.0,238.436994552612,1.0,0.0,64.0,13.0,79.04,6.0,6.0,11.0769230769231,48.6964
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,0,4.0,4.3491124260355,4.0,2.48828125,0.0,0.0,17.0,1.0,16.0,6.0,0.0,0.0,2.0,0.117647058823529,2.8514,0.0,3.0,292.5299949646,0.0,0.0,86.0,17.0,62.68,7.0,0.0,12.4567474048443,62.8682
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.0,0,2.0,7.48611111111111,2.0,4.15879017013232,0.0,0.0,24.0,0.0,23.0,9.0,0.0,0.0,4.0,0.166666666666667,5.6705,2.0,0.0,284.228992462158,2.0,0.0,120.0,24.0,40.46,10.0,12.0,19.3263888888889,96.5196
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,1.0,0,10.0,13.3752066115702,6.0,7.15856633514731,0.0,0.0,39.0,0.0,36.0,15.0,2.0,1.0,7.0,0.179487179487179,7.4685,2.0,0.0,470.291989326477,2.0,0.0,188.0,39.0,178.41,16.0,23.0,28.9940828402367,135.6946
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.0,0,3.0,7.31985731272295,4.0,4.25,0.0,0.0,21.0,1.0,20.0,8.0,0.0,1.0,6.0,0.285714285714286,3.6629,1.0,2.0,297.079993247986,1.0,3.0,100.0,21.0,50.94,9.0,11.0,16.3718820861678,79.9058
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,0,1.0,3.39506172839506,1.0,2.49307479224377,0.0,0.0,12.0,0.0,12.0,5.0,0.0,0.0,1.0,0.0833333333333333,3.3431,1.0,1.0,171.561995506287,1.0,0.0,60.0,12.0,20.23,6.0,6.0,10.0833333333333,51.8168
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,0,4.0,7.35,4.0,4.0768,0.0,0.0,16.0,0.0,16.0,8.0,0.0,0.0,6.0,0.375,2.04,0.0,0.0,208.127994537354,0.0,0.0,72.0,16.0,52.6,9.0,6.0,14.0625,58.355
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,0.0,0,2.0,5.18559556786704,3.0,3.59183673469388,0.0,1.0,14.0,0.0,14.0,7.0,0.0,0.0,3.0,0.214285714285714,1.7755,0.0,3.0,250.44399356842,1.0,0.0,66.0,14.0,49.36,8.0,6.0,12.0714285714286,52.6605
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,0,0.0,2.34375,0.0,6.0,1.0,0.0,6.0,0.0,7.0,3.0,0.0,0.0,2.0,0.333333333333333,0.9314,0.0,1.0,109.5149974823,0.0,0.0,28.0,6.0,0.0,4.0,0.0,7.0,33.6194
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0,0,2.0,5.0242214532872,3.0,3.7037037037037,0.0,1.0,13.0,0.0,13.0,6.0,0.0,0.0,3.0,0.230769230769231,0.857199999999999,0.0,1.0,191.548995018005,1.0,0.0,60.0,13.0,49.36,7.0,6.0,11.0769230769231,47.2355
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,0,4.0,4.704,4.0,2.83111111111111,0.0,0.0,17.0,1.0,16.0,7.0,0.0,1.0,2.0,0.117647058823529,2.3227,1.0,0.0,206.135994911194,1.0,0.0,84.0,17.0,51.05,8.0,6.0,12.4567474048443,61.4688
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.0,0,2.0,6.9632,2.0,3.75,0.0,0.0,19.0,0.0,18.0,7.0,0.0,0.0,4.0,0.210526315789474,2.9067,0.0,0.0,222.181994438171,0.0,0.0,88.0,19.0,20.31,8.0,12.0,14.409972299169,73.421
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,0,0.0,4.0,0.0,3.11111111111111,0.0,0.0,10.0,0.0,10.0,5.0,0.0,0.0,2.0,0.2,0.8595,1.0,0.0,122.105997085571,0.0,0.0,44.0,10.0,27.64,6.0,6.0,8.1,44.6301
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,0.0,0,2.0,16.6316928069227,2.0,13.0375735626981,0.0,0.0,33.0,0.0,33.0,21.0,0.0,0.0,10.0,0.303030303030303,8.696,0.0,0.0,404.338989257812,0.0,4.0,152.0,33.0,26.3,22.0,0.0,31.030303030303,143.936
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,2,4.0,2.75,4.0,1.33136094674556,0.0,0.0,13.0,1.0,12.0,4.0,0.0,1.0,0.0,0.0,1.2099,1.0,0.0,178.14799785614,1.0,0.0,66.0,13.0,75.11,5.0,6.0,8.59171597633136,40.029
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.0,0,2.0,4.48148148148148,3.0,2.26843100189036,0.0,1.0,13.0,0.0,13.0,4.0,0.0,0.0,2.0,0.153846153846154,1.3655,0.0,2.0,214.99099445343,1.0,0.0,62.0,13.0,49.36,5.0,6.0,11.0769230769231,48.031
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.0,0,5.0,9.33333333333333,5.0,4.99671268902038,0.0,0.0,23.0,1.0,22.0,11.0,0.0,0.0,6.0,0.260869565217391,3.2731,1.0,0.0,298.257994651794,1.0,4.0,106.0,23.0,80.7,12.0,0.0,18.3402646502836,89.4827
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.0,0,4.0,2.52,4.0,1.8,0.0,0.0,8.0,1.0,8.0,4.0,0.0,0.0,0.0,0.0,-0.1122,2.0,0.0,108.055997848511,2.0,0.0,36.0,8.0,66.24,5.0,6.0,6.125,25.3616
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,0.0,0,2.0,4.704,2.0,2.83111111111111,0.0,0.0,17.0,1.0,16.0,8.0,0.0,0.0,2.0,0.117647058823529,3.8307,1.0,0.0,198.159995079041,1.0,0.0,84.0,17.0,21.26,9.0,6.0,12.4567474048443,65.5829
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.0,0,3.0,6.40582726326743,4.0,3.62130177514793,0.0,0.0,21.0,1.0,20.0,9.0,0.0,0.0,3.0,0.142857142857143,2.9464,1.0,4.0,294.598992347717,1.0,0.0,104.0,21.0,46.92,10.0,12.0,16.3718820861678,69.3927
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.0,0,4.0,7.26643598615917,5.0,3.75308641975309,0.0,0.0,24.0,2.0,22.0,9.0,0.0,0.0,5.0,0.208333333333333,3.6534,0.0,2.0,325.089992523193,0.0,2.0,116.0,24.0,49.17,10.0,11.0,16.84375,83.895
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0,0,3.0,7.71349862258953,3.0,4.30839002267574,0.0,0.0,23.0,0.0,22.0,9.0,0.0,1.0,5.0,0.217391304347826,4.1809,1.0,2.0,323.089991569519,1.0,0.0,112.0,23.0,46.53,10.0,12.0,18.3402646502836,87.1308
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,0,3.0,8.22684310018904,3.0,3.99583766909469,0.0,0.0,18.0,0.0,18.0,6.0,0.0,0.0,7.0,0.388888888888889,2.9871,0.0,1.0,249.611993789673,0.0,0.0,82.0,18.0,29.54,7.0,6.0,16.0555555555556,75.28
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.0,0,3.0,3.76470588235294,3.0,1.47635524798155,0.0,0.0,20.0,1.0,18.0,6.0,0.0,0.0,1.0,0.05,3.3479,0.0,2.0,273.053993225098,0.0,3.0,108.0,20.0,37.38,7.0,6.0,13.005,66.5862
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0,0.0,2.93877551020408,0.0,0.900890548692904,0.0,0.0,19.0,0.0,17.0,5.0,0.0,0.0,0.0,0.0,5.2415,0.0,7.0,368.280990600586,0.0,0.0,108.0,19.0,0.0,6.0,0.0,12.0554016620499,76.098
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.0,0,2.0,5.18559556786704,3.0,3.59183673469388,0.0,1.0,14.0,0.0,14.0,7.0,0.0,0.0,3.0,0.214285714285714,1.5106,0.0,2.0,227.001994132996,1.0,0.0,66.0,14.0,49.36,8.0,6.0,12.0714285714286,52.2455
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,0,6.0,3.9375,6.0,7.2,2.0,0.0,7.0,0.0,8.0,4.0,0.0,0.0,3.0,0.428571428571429,-0.1902,6.0,0.0,144.184001922607,6.0,0.0,30.0,7.0,149.36,5.0,0.0,8.0,39.6968
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,0.0,0,17.0,25.0956734847771,17.0,14.5880490700435,1.0,0.0,69.0,4.0,66.0,24.0,0.0,5.0,13.0,0.188405797101449,1.1966,6.0,0.0,862.517977714539,6.0,4.0,344.0,69.0,239.87,25.0,0.0,58.5696282293636,240.8297
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.0,0,5.0,8.99173553719008,5.0,5.68047337278106,0.0,0.0,18.0,1.0,18.0,12.0,0.0,0.0,8.0,0.444444444444444,2.2152,0.0,0.0,234.145994186401,0.0,2.0,80.0,18.0,65.49,13.0,6.0,16.0555555555556,65.384
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.0,0,4.0,4.24489795918367,4.0,2.17283950617284,0.0,0.0,15.0,1.0,14.0,7.0,0.0,0.0,1.0,0.0666666666666667,-0.66072,4.0,0.0,180.129997253418,3.0,0.0,72.0,15.0,117.6,8.0,6.0,10.5155555555556,48.7105
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,0.0,0,9.0,18.5077660037741,9.0,9.10374554102259,1.0,0.0,57.0,2.0,52.0,21.0,0.0,0.0,9.0,0.157894736842105,5.0378,1.0,0.0,662.459982872009,1.0,12.0,280.0,57.0,103.19,22.0,0.0,41.6288088642659,198.8427
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,0.0,0,4.0,8.16326530612245,4.0,4.07756232686981,0.0,0.0,28.0,0.0,26.0,12.0,0.0,0.0,6.0,0.214285714285714,5.26898000000001,0.0,0.0,326.245991706848,0.0,6.0,140.0,28.0,59.32,13.0,12.0,20.7270408163265,98.456
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,0,1.0,3.40828402366864,1.0,1.75,0.0,0.0,10.0,0.0,10.0,4.0,0.0,0.0,0.0,0.0,2.86508,0.0,2.0,168.989995956421,0.0,0.0,46.0,10.0,23.79,5.0,6.0,8.1,41.177
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,0,0.0,2.86127547666009,0.0,0.855424370683894,0.0,0.0,21.0,0.0,18.0,5.0,0.0,0.0,0.0,0.0,5.2702,0.0,6.0,356.849990844727,0.0,1.0,120.0,21.0,0.0,6.0,0.0,11.7959183673469,78.054
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,0,3.0,3.7856,5.0,1.85123966942149,0.0,0.0,17.0,2.0,15.0,7.0,0.0,0.0,0.0,0.0,2.5746,0.0,0.0,228.256999015808,0.0,0.0,84.0,17.0,99.33,8.0,15.0,10.1730103806228,63.805
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,2.2986,0.0,3.0,207.271997451782,0.0,0.0,12.0,3.0,0.0,2.0,0.0,4.0,27.495
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,0,3.0,5.77777777777778,3.0,4.38781163434903,0.0,0.0,14.0,1.0,14.0,7.0,0.0,0.0,2.0,0.142857142857143,0.6209,2.0,1.0,201.575996398926,2.0,0.0,64.0,14.0,69.19,8.0,6.0,12.0714285714286,54.7514
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0,0,2.0,7.51300728407908,2.0,4.48753462603878,0.0,0.0,22.0,0.0,21.0,11.0,0.0,0.0,5.0,0.227272727272727,5.2059,0.0,3.0,330.532991409302,0.0,0.0,106.0,22.0,18.46,12.0,12.0,17.3553719008264,88.121
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,0,1.0,2.68698347107438,1.0,0.757396449704142,0.0,0.0,23.0,1.0,19.0,5.0,0.0,0.0,0.0,0.0,4.4814,0.0,6.0,372.848990440369,0.0,1.0,134.0,23.0,12.53,6.0,0.0,11.6370510396975,77.575
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,0,0.0,2.34375,0.0,6.0,1.0,0.0,6.0,0.0,7.0,3.0,0.0,0.0,2.0,0.333333333333333,0.9314,0.0,1.0,109.5149974823,0.0,0.0,28.0,6.0,0.0,4.0,0.0,7.0,33.6194
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,0,3.0,5.61224489795918,3.0,3.515625,0.0,0.0,12.0,1.0,12.0,6.0,0.0,0.0,3.0,0.25,2.6734,0.0,0.0,170.171998023987,0.0,2.0,52.0,12.0,45.61,7.0,0.0,10.0833333333333,51.3492
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.0,0,5.0,9.08734693877551,6.0,4.60117700316885,0.0,0.0,25.0,1.0,24.0,10.0,0.0,0.0,8.0,0.32,4.0218,1.0,0.0,308.207992553711,1.0,2.0,120.0,25.0,73.59,11.0,11.0,20.3136,91.9362
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.0,0,5.0,11.5362663495838,5.0,7.18367346938776,0.0,0.0,23.0,0.0,23.0,14.0,0.0,0.0,9.0,0.391304347826087,4.0041,1.0,1.0,333.710993766785,1.0,2.0,104.0,23.0,80.7,15.0,0.0,21.0434782608696,96.3467
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,0.0,0,4.0,9.62975778546713,4.0,6.68244575936884,0.0,0.0,25.0,0.0,24.0,13.0,0.0,0.0,7.0,0.28,4.7849,0.0,0.0,324.271993637085,0.0,2.0,118.0,25.0,63.97,14.0,6.0,20.3136,95.9615
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.0,0,5.0,7.71349862258953,6.0,4.30839002267574,0.0,0.0,23.0,1.0,22.0,10.0,0.0,0.0,6.0,0.260869565217391,5.0817,0.0,1.0,346.642994880676,0.0,0.0,112.0,23.0,99.8,11.0,11.0,18.3402646502836,90.622
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.0,0,5.0,9.27392257121987,6.0,5.48960302457467,0.0,0.0,27.0,1.0,25.0,15.0,0.0,0.0,7.0,0.259259259259259,4.6039,0.0,1.0,345.652991294861,0.0,0.0,128.0,27.0,70.79,16.0,16.0,19.7530864197531,92.258
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,0.0,0,2.0,6.40582726326743,1.0,3.12244897959184,1.0,0.0,22.0,1.0,20.0,7.0,0.0,0.0,3.0,0.136363636363636,2.8873,1.0,0.0,264.267995834351,1.0,0.0,106.0,22.0,32.98,8.0,12.0,14.9173553719008,85.2199
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.0,0,5.0,11.8231449442522,5.0,5.55555555555556,0.0,0.0,36.0,1.0,33.0,12.0,0.0,0.0,8.0,0.222222222222222,6.6296,2.0,0.0,412.318989753723,2.0,0.0,174.0,36.0,59.59,13.0,18.0,26.0740740740741,134.1029
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,0,5.0,6.07438016528926,5.0,3.76923076923077,0.0,0.0,16.0,0.0,16.0,8.0,0.0,0.0,5.0,0.3125,4.2636,0.0,0.0,263.214999198914,0.0,0.0,76.0,16.0,94.89,9.0,6.0,14.0625,72.117
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,0,1.0,2.34375,2.0,1.18518518518519,0.0,0.0,7.0,1.0,7.0,3.0,0.0,0.0,1.0,0.142857142857143,1.0921,0.0,0.0,92.0529975891113,0.0,0.0,30.0,7.0,30.21,4.0,5.0,5.14285714285714,24.0955
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0,1.0,2.72,1.0,0.783673469387755,0.0,0.0,21.0,1.0,18.0,5.0,0.0,0.0,0.0,0.0,4.4527,0.0,7.0,384.279990196228,0.0,0.0,122.0,21.0,12.53,6.0,0.0,11.7959183673469,75.619
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,0,1.0,2.56,1.0,2.28571428571429,0.0,0.0,10.0,0.0,10.0,3.0,0.0,0.0,0.0,0.0,2.3218,0.0,0.0,124.097996711731,0.0,3.0,50.0,10.0,17.07,4.0,0.0,8.1,41.779
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,0,2.0,3.2396694214876,2.0,2.0,0.0,0.0,9.0,0.0,9.0,5.0,0.0,0.0,1.0,0.111111111111111,1.2774,1.0,0.0,114.082997322083,0.0,0.0,40.0,9.0,35.25,6.0,6.0,7.11111111111111,37.4064
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.0,0,7.0,9.07407407407407,7.0,7.8641975308642,0.0,0.0,15.0,0.0,16.0,10.0,0.0,1.0,9.0,0.6,2.8301,1.0,0.0,269.198999404907,1.0,0.0,66.0,15.0,128.53,11.0,0.0,16.0,72.0123
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,4,6.0,18.5562130177515,8.0,11.2753019575177,1.0,2.0,54.0,0.0,50.0,21.0,0.0,0.0,13.0,0.240740740740741,7.1504,1.0,0.0,670.577987670898,3.0,0.0,264.0,54.0,142.08,22.0,24.0,41.1694101508916,198.2655
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.0,0,3.0,4.13265306122449,4.0,6.4,0.0,2.0,10.0,0.0,11.0,5.0,0.0,0.0,4.0,0.4,-2.3629,2.0,0.0,169.031997680664,2.0,0.0,48.0,10.0,114.88,6.0,0.0,11.0,39.7369
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.0,0,1.0,2.16659725114536,1.0,0.532778355879292,0.0,0.0,24.0,1.0,19.0,5.0,0.0,0.0,0.0,0.0,3.6169,0.0,6.0,372.848990440369,0.0,0.0,146.0,24.0,12.53,6.0,0.0,10.6875,75.941
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,1.0,0,2.0,3.1640625,2.0,1.45124716553288,0.0,0.0,12.0,1.0,11.0,4.0,0.0,0.0,0.0,0.0,1.9404,1.0,0.0,138.104996681213,1.0,0.0,56.0,12.0,33.12,5.0,11.0,7.63888888888889,43.4078
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.0,0,6.0,10.518626734843,6.0,6.84297520661157,0.0,0.0,27.0,1.0,26.0,12.0,0.0,0.0,11.0,0.407407407407407,5.2961,0.0,0.0,348.297993659973,0.0,4.0,128.0,27.0,67.31,13.0,6.0,22.2908093278464,107.62
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,0,5.0,12.3688888888889,5.0,7.42439737034332,0.0,0.0,25.0,1.0,24.0,15.0,0.0,0.0,13.0,0.52,3.7177,0.0,0.0,308.203991889954,0.0,3.0,110.0,25.0,46.15,16.0,6.0,20.3136,92.762
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,0.0,0,3.0,6.85714285714286,3.0,3.44047080126754,0.0,0.0,23.0,0.0,22.0,11.0,0.0,0.0,6.0,0.260869565217391,4.002,0.0,0.0,276.205992698669,0.0,3.0,116.0,23.0,43.37,12.0,0.0,18.3402646502836,87.21
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,0.0,0,4.0,8.203125,4.0,5.8641975308642,2.0,0.0,22.0,1.0,22.0,10.0,0.0,2.0,6.0,0.272727272727273,3.4734,4.0,6.0,420.85399055481,4.0,0.0,108.0,22.0,74.06,11.0,0.0,20.0454545454545,91.0294
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,0.0,2,7.0,9.474609375,7.0,8.08080808080808,0.0,0.0,23.0,0.0,23.0,11.0,0.0,0.0,10.0,0.434782608695652,5.504,1.0,0.0,373.331998825073,1.0,0.0,110.0,23.0,140.21,12.0,6.0,21.0434782608696,101.0857
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,1.9352,0.0,2.0,94.9279975891113,0.0,0.0,12.0,3.0,0.0,2.0,0.0,4.0,20.846
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,0,0.0,2.33333333333333,0.0,0.478710002519526,0.0,0.0,26.0,0.0,22.0,5.0,0.0,0.0,0.0,0.0,6.223,0.0,12.0,545.545986175537,0.0,0.0,172.0,26.0,0.0,6.0,0.0,14.3520710059172,97.546
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,0,4.0,11.1111111111111,4.0,9.679012345679,0.0,0.0,16.0,0.0,17.0,9.0,0.0,0.0,12.0,0.75,6.6944,0.0,0.0,287.306000709534,0.0,6.0,68.0,16.0,102.78,10.0,0.0,17.0,89.7045
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,0,2.0,4.16666666666667,2.0,3.84,0.0,0.0,6.0,0.0,7.0,4.0,0.0,0.0,3.0,0.5,0.7355,0.0,0.0,92.0529975891113,0.0,0.0,24.0,6.0,26.3,5.0,0.0,7.0,26.83
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0,2.0,3.0,2.0,4.0,0.0,0.0,3.0,0.0,4.0,2.0,0.0,2.0,1.0,0.333333333333333,-1.029,2.0,0.0,56.019998550415,2.0,0.0,10.0,3.0,40.46,3.0,0.0,4.0,14.1716
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,0.0,0,5.0,6.71883656509695,6.0,3.25443786982249,1.0,1.0,25.0,2.0,23.0,9.0,0.0,0.0,3.0,0.12,0.653800000000002,1.0,0.0,294.204993247986,2.0,2.0,126.0,25.0,94.48,10.0,11.0,17.8112,79.3201
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.0,0,4.0,5.96982167352538,6.0,2.96296296296296,0.0,0.0,19.0,1.0,18.0,8.0,0.0,0.0,2.0,0.105263157894737,0.513199999999999,0.0,0.0,232.157995223999,0.0,3.0,92.0,19.0,60.13,9.0,6.0,14.409972299169,70.187
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0,0,3.0,7.85204081632653,4.0,4.25,0.0,0.0,21.0,1.0,20.0,8.0,0.0,0.0,6.0,0.285714285714286,3.58328,0.0,1.0,271.645994186401,0.0,3.0,98.0,21.0,54.5,9.0,11.0,16.3718820861678,78.29
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,0,4.0,6.55401662049861,4.0,4.57142857142857,0.0,0.0,15.0,0.0,15.0,7.0,0.0,1.0,4.0,0.266666666666667,2.3964,1.0,0.0,194.124995231628,1.0,0.0,68.0,15.0,51.05,8.0,6.0,13.0666666666667,58.8218
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,0.0,0,3.0,5.080078125,3.0,2.0,0.0,0.0,21.0,0.0,19.0,6.0,0.0,1.0,2.0,0.0952380952380952,2.7293,1.0,1.0,263.614993095398,1.0,0.0,106.0,21.0,46.53,7.0,12.0,13.9591836734694,71.9028
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,0,1.0,2.25,2.0,4.0,0.0,1.0,4.0,0.0,5.0,2.0,0.0,0.0,1.0,0.25,-1.0249,0.0,1.0,91.4729976654053,1.0,0.0,16.0,4.0,40.13,3.0,0.0,5.0,16.4135
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.0,0,4.0,8.5895061728395,4.0,4.80340264650284,1.0,0.0,25.0,0.0,24.0,11.0,0.0,2.0,3.0,0.12,5.1001,2.0,6.0,375.063989639282,2.0,0.0,122.0,25.0,65.18,12.0,12.0,20.3136,81.6256
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,0,2.0,3.9375,4.0,7.2,0.0,2.0,7.0,0.0,8.0,4.0,0.0,0.0,2.0,0.285714285714286,-2.9576,0.0,0.0,112.03999710083,2.0,0.0,30.0,7.0,80.26,5.0,0.0,8.0,20.527
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,1.0,0,4.0,10.7448015122873,4.0,5.88,0.0,0.0,32.0,0.0,30.0,14.0,0.0,0.0,5.0,0.15625,7.12438,2.0,4.0,648.967988967896,2.0,0.0,156.0,32.0,73.12,15.0,18.0,24.638671875,136.591
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,0.0,0,4.0,8.79224376731302,5.0,5.25848800362155,0.0,0.0,27.0,1.0,25.0,11.0,0.0,1.0,6.0,0.222222222222222,3.9297,1.0,0.0,314.23899269104,1.0,3.0,130.0,27.0,60.17,12.0,17.0,19.7530864197531,97.0268
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,2.0,4,11.0,13.7786179374081,13.0,7.37240075614367,0.0,2.0,46.0,0.0,42.0,17.0,0.0,1.0,7.0,0.152173913043478,7.6971,3.0,0.0,588.449990272522,5.0,0.0,230.0,46.0,241.29,18.0,28.0,33.3657844990548,147.9572
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,0,3.0,3.29251700680272,5.0,1.4268727705113,0.0,2.0,14.0,2.0,13.0,4.0,0.0,0.0,2.0,0.142857142857143,-2.7202,0.0,0.0,176.082995414734,2.0,0.0,70.0,14.0,89.49,5.0,0.0,9.55102040816327,36.262
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.0,0,2.0,7.71349862258953,2.0,4.11032990805841,1.0,0.0,24.0,1.0,22.0,11.0,0.0,1.0,6.0,0.25,2.0326,3.0,0.0,276.209993362427,2.0,0.0,114.0,24.0,61.86,12.0,15.0,16.84375,91.3689
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.0,0,5.0,10.7142857142857,5.0,7.421875,0.0,0.0,23.0,0.0,22.0,15.0,0.0,1.0,8.0,0.347826086956522,3.8082,1.0,0.0,282.189992904663,1.0,0.0,102.0,23.0,60.28,16.0,12.0,18.3402646502836,85.0098
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,0.0,0,5.0,6.62993572084481,5.0,3.34710743801653,1.0,0.0,22.0,1.0,21.0,8.0,0.0,0.0,4.0,0.181818181818182,1.8371,1.0,0.0,268.186993598938,1.0,2.0,110.0,22.0,67.76,9.0,6.0,17.3553719008264,75.0786
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.0,2,8.0,10.3469387755102,8.0,7.98676748582231,1.0,0.0,29.0,1.0,28.0,13.0,0.0,1.0,7.0,0.241379310344828,2.901,2.0,3.0,403.256992340088,2.0,0.0,142.0,29.0,138.27,14.0,12.0,24.2711058263971,91.3465
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0,0,2.0,4.296875,2.0,2.25,0.0,0.0,12.0,0.0,12.0,6.0,0.0,0.0,2.0,0.166666666666667,3.0106,0.0,2.0,198.991994857788,0.0,0.0,56.0,12.0,18.46,7.0,6.0,10.0833333333333,49.566
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.0,0,3.0,8.14404432132964,3.0,6.37,0.0,0.0,16.0,0.0,16.0,10.0,0.0,1.0,3.0,0.1875,3.1443,1.0,2.0,249.031993865967,1.0,0.0,70.0,16.0,41.82,11.0,6.0,14.0625,65.6238
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.0,0,3.0,7.69526627218935,3.0,4.5,0.0,0.0,20.0,1.0,19.0,9.0,0.0,0.0,4.0,0.2,3.9816,0.0,2.0,283.072993278503,0.0,0.0,92.0,20.0,34.48,10.0,12.0,15.39,77.949
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,2.0,0,2.0,6.62993572084481,2.0,3.34710743801653,0.0,0.0,22.0,0.0,21.0,7.0,0.0,0.0,2.0,0.0909090909090909,6.609,2.0,6.0,400.858989715576,2.0,0.0,110.0,22.0,40.46,8.0,12.0,17.3553719008264,89.0796
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.13978,0.0,0.0,26.0179996490479,0.0,0.0,2.0,1.0,23.79,1.0,0.0,2.0,6.67
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,0,5.0,7.40816326530612,5.0,6.12244897959184,0.0,0.0,12.0,0.0,13.0,7.0,0.0,0.0,8.0,0.666666666666667,4.3783,0.0,0.0,243.250001907349,0.0,0.0,52.0,12.0,110.96,8.0,0.0,13.0,68.353
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.0,0,5.0,8.39273356401384,1.0,5.5,0.0,0.0,23.0,0.0,23.0,8.0,2.0,0.0,7.0,0.304347826086957,4.9706,0.0,3.0,319.153991699219,0.0,0.0,114.0,23.0,94.88,9.0,6.0,21.0434782608696,81.789
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,0,4.0,2.34375,4.0,2.66666666666667,0.0,0.0,6.0,0.0,7.0,3.0,0.0,0.0,2.0,0.333333333333333,1.0626,1.0,0.0,133.068000793457,0.0,0.0,28.0,6.0,87.43,4.0,0.0,7.0,32.3179
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,0,3.0,3.39506172839506,3.0,2.04081632653061,0.0,0.0,13.0,1.0,12.0,5.0,0.0,0.0,1.0,0.0769230769230769,-1.307,5.0,0.0,156.107997894287,5.0,0.0,62.0,13.0,107.43,6.0,6.0,8.59171597633136,39.7885
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,0,5.0,8.22684310018904,5.0,6.144,0.0,0.0,18.0,0.0,18.0,10.0,0.0,0.0,8.0,0.444444444444444,6.0709,0.0,1.0,326.746999740601,0.0,0.0,82.0,18.0,110.96,11.0,6.0,16.0555555555556,87.53
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.0,0,4.0,6.01171875,6.0,2.493435943866,0.0,0.0,22.0,1.0,20.0,8.0,0.0,0.0,0.0,0.0,2.15136,0.0,0.0,292.299997329712,0.0,0.0,108.0,22.0,138.2,9.0,15.0,14.9173553719008,76.972
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0,2.0,1.0,4.0,0.0,0.0,3.0,4.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,-0.856,0.0,0.0,138.917995452881,3.0,0.0,20.0,4.0,86.25,2.0,0.0,5.0,2.3652
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,0,1.0,2.34375,1.0,1.5,0.0,0.0,7.0,0.0,7.0,3.0,0.0,0.0,0.0,0.0,1.3922,1.0,0.0,88.0649976730347,1.0,0.0,30.0,7.0,20.23,4.0,6.0,5.14285714285714,28.1068
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0,1.0,2.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.86238,0.0,1.0,105.921998977661,0.0,0.0,6.0,2.0,23.79,2.0,0.0,3.0,14.54
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.0,0,7.0,11.7438016528926,5.0,7.82840236686391,0.0,0.0,31.0,0.0,30.0,15.0,1.0,0.0,10.0,0.32258064516129,5.3024,0.0,4.0,434.644988059998,0.0,0.0,150.0,31.0,107.65,16.0,12.0,26.2539021852237,98.7075
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.0,0,4.0,10.2222222222222,4.0,6.68244575936884,0.0,0.0,26.0,1.0,24.0,15.0,0.0,0.0,7.0,0.269230769230769,4.7202,0.0,0.0,302.223992347717,0.0,0.0,118.0,26.0,40.58,16.0,18.0,18.7810650887574,92.78
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,0,4.0,10.78,4.0,6.42804967129291,0.0,0.0,24.0,0.0,23.0,13.0,0.0,0.0,9.0,0.375,4.0005,0.0,0.0,292.204992294312,0.0,2.0,108.0,24.0,52.6,14.0,12.0,19.3263888888889,87.194
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0,0.0,3.11111111111111,0.0,1.8,0.0,0.0,8.0,0.0,8.0,4.0,0.0,0.0,1.0,0.125,2.249,0.0,0.0,96.0879974365234,0.0,0.0,34.0,8.0,0.0,5.0,6.0,6.125,35.82
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,2.0,0,5.0,9.474609375,5.0,6.09418282548476,0.0,0.0,24.0,1.0,23.0,9.0,0.0,1.0,0.0,0.0,3.2908,3.0,0.0,296.192992210388,3.0,3.0,112.0,24.0,86.99,10.0,6.0,19.3263888888889,86.6789
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.0,0,3.0,8.74089490114464,3.0,5.8641975308642,1.0,0.0,23.0,0.0,22.0,13.0,0.0,0.0,4.0,0.173913043478261,4.8718,0.0,0.0,270.22999382019,0.0,0.0,108.0,23.0,27.96,14.0,12.0,18.3402646502836,95.899
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.0,0,4.0,9.46745562130178,6.0,5.09342560553633,0.0,0.0,27.0,1.0,26.0,12.0,0.0,0.0,7.0,0.259259259259259,3.243,0.0,5.0,398.082989692688,0.0,0.0,132.0,27.0,66.12,13.0,11.0,22.2908093278464,88.76
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.0,0,6.0,11.9234404536862,7.0,8.06584362139918,0.0,0.0,33.0,1.0,31.0,17.0,0.0,0.0,9.0,0.272727272727273,5.02680000000001,0.0,0.0,394.280990600586,0.0,0.0,158.0,33.0,74.94,18.0,17.0,25.6198347107438,118.4545
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.0,2,5.0,6.40582726326743,5.0,4.76470588235294,0.0,0.0,20.0,0.0,20.0,8.0,0.0,1.0,4.0,0.2,4.2536,2.0,3.0,297.192994117737,2.0,0.0,102.0,20.0,87.14,9.0,6.0,18.05,69.9555
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,0,1.0,2.34375,1.0,2.66666666666667,0.0,0.0,6.0,0.0,7.0,3.0,0.0,1.0,1.0,0.166666666666667,0.7806,1.0,0.0,88.0649976730347,1.0,1.0,28.0,6.0,20.23,4.0,0.0,7.0,29.7478
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0,0,5.0,4.24489795918367,6.0,2.5344,0.0,0.0,14.0,1.0,14.0,6.0,0.0,0.0,2.0,0.142857142857143,0.3715,1.0,0.0,200.181998252869,0.0,0.0,70.0,14.0,99.1,7.0,6.0,12.0714285714286,56.9234
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,5.0,0,6.0,6.48148148148148,7.0,3.16534777176177,0.0,0.0,24.0,1.0,22.0,9.0,0.0,0.0,1.0,0.0416666666666667,1.988,5.0,0.0,292.157992362976,5.0,0.0,120.0,24.0,131.36,10.0,17.0,16.84375,76.244
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.0,0,6.0,5.55765595463138,2.0,3.25,0.0,0.0,16.0,0.0,16.0,5.0,2.0,1.0,3.0,0.1875,2.7412,2.0,0.0,218.103995323181,2.0,0.0,78.0,16.0,135.72,6.0,6.0,14.0625,58.2805
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,0,4.0,7.30246913580247,4.0,6.22222222222222,0.0,0.0,14.0,0.0,15.0,7.0,0.0,0.0,8.0,0.571428571428571,5.1944,0.0,0.0,247.215999603271,0.0,2.0,64.0,14.0,86.71,8.0,0.0,15.0,73.9205
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,1.0,2,5.0,7.48611111111111,6.0,4.34567901234568,0.0,1.0,25.0,0.0,23.0,11.0,0.0,0.0,3.0,0.12,4.9457,1.0,0.0,316.252994537354,2.0,0.0,122.0,25.0,110.53,12.0,17.0,17.8112,84.2382
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.0,0,6.0,5.61224489795918,6.0,4.59183673469388,0.0,0.0,11.0,0.0,12.0,6.0,0.0,1.0,5.0,0.454545454545455,2.4738,1.0,0.0,217.167000770569,1.0,0.0,50.0,11.0,118.25,7.0,0.0,12.0,56.9748
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0,3.0,1.63265306122449,3.0,0.979591836734694,1.0,0.0,6.0,1.0,6.0,2.0,0.0,0.0,0.0,0.0,-0.3602,2.0,0.0,96.1140003204346,2.0,0.0,26.0,6.0,63.19,3.0,0.0,4.16666666666667,23.9281
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0,0,5.0,7.30246913580247,5.0,6.22222222222222,3.0,0.0,15.0,0.0,15.0,9.0,0.0,0.0,6.0,0.4,0.2366,5.0,0.0,190.144996643066,4.0,0.0,66.0,15.0,97.78,10.0,6.0,13.0666666666667,60.9252
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.0,0,4.0,18.3673469387755,4.0,15.7526753864447,0.0,0.0,25.0,0.0,26.0,18.0,0.0,0.0,19.0,0.76,6.06600000000001,0.0,0.0,328.237991333008,0.0,14.0,106.0,25.0,52.6,19.0,0.0,26.0,106.998
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,0,2.0,4.24489795918367,0.0,2.02040816326531,0.0,0.0,14.0,0.0,14.0,5.0,1.0,0.0,1.0,0.0714285714285714,5.385,0.0,5.0,295.33599281311,0.0,0.0,70.0,14.0,45.82,6.0,6.0,12.0714285714286,60.314
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,0,5.0,7.51300728407908,5.0,4.2603550295858,0.0,0.0,23.0,1.0,21.0,12.0,0.0,1.0,4.0,0.173913043478261,3.906,2.0,0.0,286.250995635986,2.0,0.0,108.0,23.0,95.8,13.0,16.0,15.8790170132325,83.3915
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,0,1.0,4.03292181069959,1.0,2.65140478668054,0.0,0.0,17.0,1.0,16.0,6.0,0.0,0.0,3.0,0.176470588235294,4.9792,0.0,5.0,313.373991966248,0.0,0.0,88.0,17.0,12.53,7.0,6.0,12.4567474048443,68.999
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.0,0,5.0,7.69526627218935,5.0,5.47919143876338,0.0,0.0,19.0,0.0,19.0,9.0,0.0,0.0,7.0,0.368421052631579,4.2383,1.0,0.0,281.187996864319,1.0,0.0,90.0,19.0,82.67,10.0,6.0,17.0526315789474,81.0922
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.0,0,5.0,13.6930473372781,5.0,8.77198286722096,0.0,0.0,37.0,0.0,35.0,17.0,0.0,0.0,10.0,0.27027027027027,7.39568000000001,1.0,4.0,480.743987083435,1.0,2.0,178.0,37.0,71.35,18.0,18.0,29.554419284149,126.1067
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,0.0,0,2.0,8.34714003944773,3.0,4.6464,0.0,0.0,27.0,1.0,25.0,14.0,0.0,0.0,7.0,0.259259259259259,5.152,0.0,0.0,312.238991737366,0.0,3.0,132.0,27.0,39.44,15.0,11.0,19.7530864197531,97.944
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,0,5.0,7.71349862258953,5.0,4.11032990805841,0.0,0.0,24.0,1.0,22.0,12.0,0.0,1.0,4.0,0.166666666666667,3.7872,2.0,0.0,302.249995231628,2.0,0.0,114.0,24.0,106.78,13.0,16.0,16.84375,84.078
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.0,0,3.0,5.77777777777778,3.0,3.96,0.0,0.0,14.0,0.0,14.0,8.0,0.0,1.0,3.0,0.214285714285714,2.716,1.0,1.0,201.567995071411,1.0,0.0,64.0,14.0,49.66,9.0,6.0,12.0714285714286,56.8903
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,0,3.0,5.18559556786704,3.0,3.59183673469388,1.0,0.0,14.0,0.0,14.0,7.0,0.0,1.0,2.0,0.142857142857143,3.1005,1.0,2.0,223.017994880676,1.0,0.0,66.0,14.0,35.83,8.0,6.0,12.0714285714286,59.8728
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,0,3.0,5.32544378698225,2.0,2.87970615243343,0.0,0.0,19.0,1.0,17.0,8.0,0.0,0.0,3.0,0.157894736842105,3.406,1.0,0.0,210.174995422363,1.0,0.0,90.0,19.0,37.81,9.0,12.0,12.0554016620499,68.4687
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,0,3.0,8.22684310018904,3.0,4.26666666666667,0.0,0.0,18.0,0.0,18.0,7.0,0.0,0.0,7.0,0.388888888888889,3.1232,0.0,1.0,249.611993789673,0.0,0.0,82.0,18.0,29.54,8.0,6.0,16.0555555555556,75.256
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,0,4.0,5.77777777777778,4.0,3.96,0.0,0.0,14.0,0.0,14.0,8.0,0.0,1.0,3.0,0.214285714285714,2.2754,2.0,0.0,180.121995925903,1.0,0.0,64.0,14.0,67.84,9.0,6.0,12.0714285714286,57.4212
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,0,1.0,1.85185185185185,2.0,2.66666666666667,0.0,1.0,6.0,0.0,7.0,2.0,0.0,0.0,1.0,0.166666666666667,-0.0699000000000001,0.0,2.0,138.936996459961,1.0,0.0,30.0,6.0,40.13,3.0,0.0,7.0,25.8045
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,0,4.0,8.44444444444444,4.0,5.37890625,0.0,0.0,20.0,0.0,20.0,9.0,0.0,0.0,7.0,0.35,5.7283,0.0,3.0,345.46099281311,0.0,0.0,94.0,20.0,54.57,10.0,6.0,18.05,82.2355
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.0,2,10.0,9.27392257121987,11.0,5.7362962962963,1.0,0.0,26.0,2.0,25.0,12.0,0.0,1.0,6.0,0.230769230769231,1.2542,2.0,0.0,374.294996261597,2.0,0.0,126.0,26.0,192.81,13.0,11.0,21.301775147929,86.187
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,0.0,0,5.0,9.9039780521262,6.0,7.2,0.0,1.0,21.0,0.0,21.0,10.0,0.0,1.0,8.0,0.380952380952381,-1.5223,2.0,0.0,276.162993431091,2.0,0.0,96.0,21.0,126.66,11.0,6.0,19.047619047619,75.1344
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.0,0,3.0,8.59171597633136,3.0,9.91735537190083,0.0,0.0,12.0,0.0,13.0,9.0,0.0,1.0,8.0,0.666666666666667,1.589,1.0,0.0,168.106995582581,1.0,2.0,50.0,12.0,38.69,10.0,0.0,13.0,52.8218
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,0.0,0,12.0,17.64,13.0,10.8288,0.0,1.0,53.0,4.0,50.0,18.0,0.0,5.0,3.0,0.0566037735849057,-0.761499999999991,6.0,0.0,654.389983177185,6.0,0.0,266.0,53.0,235.44,19.0,0.0,42.7376290494838,177.9026
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,0.0,0,3.0,14.0741357767597,3.0,9.43638525564804,0.0,0.0,35.0,1.0,34.0,20.0,0.0,0.0,14.0,0.4,9.0599,0.0,0.0,420.337988853455,0.0,15.0,168.0,35.0,35.53,21.0,6.0,30.225306122449,144.035
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.0,0,6.0,6.9632,7.0,4.56599286563615,0.0,0.0,18.0,1.0,18.0,8.0,0.0,0.0,7.0,0.388888888888889,3.8393,0.0,1.0,296.610997200012,0.0,0.0,86.0,18.0,100.3,9.0,5.0,16.0555555555556,73.808
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,0,3.0,2.80276816608997,3.0,1.20982986767486,0.0,0.0,12.0,1.0,11.0,4.0,0.0,0.0,0.0,0.0,0.9972,0.0,0.0,144.08499622345,0.0,0.0,58.0,12.0,43.37,5.0,6.0,7.63888888888889,36.188
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,0,3.0,5.55765595463138,3.0,3.49519890260631,0.0,0.0,17.0,1.0,16.0,7.0,0.0,0.0,1.0,0.0588235294117647,2.9973,1.0,3.0,270.485994338989,1.0,0.0,80.0,17.0,53.93,8.0,12.0,12.4567474048443,63.0777
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,0.0,0,3.0,6.84,4.0,4.49632653061224,0.0,0.0,21.0,1.0,20.0,8.0,0.0,1.0,4.0,0.19047619047619,3.3366,1.0,1.0,273.637993812561,1.0,3.0,102.0,21.0,50.94,9.0,11.0,16.3718820861678,81.1028
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,0,3.0,5.18559556786704,3.0,3.27272727272727,0.0,0.0,14.0,0.0,14.0,6.0,0.0,1.0,2.0,0.142857142857143,2.5344,1.0,0.0,178.125995635986,1.0,0.0,66.0,14.0,41.82,7.0,6.0,12.0714285714286,57.2688
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,0.0,0,4.0,12.2963764196863,4.0,7.25925925925926,0.0,0.0,32.0,0.0,30.0,15.0,0.0,0.0,8.0,0.25,6.67998,0.0,1.0,397.731989860535,0.0,2.0,150.0,32.0,59.32,16.0,18.0,24.638671875,116.435
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0,1.0,2.34375,3.0,6.0,0.0,2.0,6.0,0.0,7.0,3.0,0.0,0.0,2.0,0.333333333333333,1.2793,0.0,1.0,138.445998191833,2.0,0.0,28.0,6.0,73.0,4.0,0.0,7.0,24.5665
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,0.0,0,5.0,8.22684310018904,5.0,5.68047337278106,0.0,0.0,18.0,0.0,18.0,10.0,0.0,0.0,8.0,0.444444444444444,5.8421,0.0,0.0,303.305000305176,0.0,1.0,82.0,18.0,110.96,11.0,6.0,16.0555555555556,87.737
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,0.0,0,2.0,4.0,5.0,9.14285714285714,1.0,3.0,9.0,0.0,10.0,5.0,0.0,0.0,4.0,0.444444444444444,-2.6887,1.0,0.0,161.008997917175,3.0,0.0,42.0,9.0,129.74,6.0,0.0,10.0,28.4664
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.0,0,2.0,3.39506172839506,2.0,2.49307479224377,0.0,0.0,12.0,0.0,12.0,4.0,0.0,0.0,1.0,0.0833333333333333,2.3953,2.0,0.0,152.107995986938,2.0,0.0,60.0,12.0,40.46,5.0,6.0,10.0833333333333,48.4716
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,0,4.0,3.6,2.0,2.21453287197232,0.0,0.0,11.0,0.0,11.0,4.0,1.0,0.0,1.0,0.0909090909090909,1.2824,2.0,0.0,146.084997177124,0.0,0.0,52.0,11.0,97.86,5.0,6.0,9.09090909090909,44.0888
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.0,2,3.0,5.96982167352538,3.0,3.99583766909469,0.0,0.0,19.0,0.0,18.0,10.0,0.0,0.0,3.0,0.157894736842105,4.8419,0.0,2.0,295.101994514465,0.0,0.0,92.0,19.0,51.75,11.0,12.0,14.409972299169,70.762
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0,0.0,2.22222222222222,0.0,1.33333333333333,0.0,0.0,6.0,0.0,6.0,2.0,0.0,0.0,0.0,0.0,1.6866,0.0,0.0,72.0659980773926,0.0,0.0,24.0,6.0,0.0,3.0,6.0,4.16666666666667,26.442
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.0,0,2.0,5.32525951557093,2.0,2.60302457466919,0.0,0.0,22.0,2.0,20.0,9.0,0.0,0.0,4.0,0.181818181818182,4.2478,0.0,0.0,248.195993423462,0.0,2.0,112.0,22.0,18.46,10.0,6.0,14.9173553719008,80.666
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,0,6.0,5.61224489795918,6.0,5.32544378698225,0.0,0.0,11.0,0.0,12.0,6.0,0.0,0.0,5.0,0.454545454545455,2.0608,0.0,0.0,228.348003387451,0.0,0.0,50.0,11.0,121.26,7.0,0.0,12.0,67.752
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,0.0,0,4.0,6.07438016528926,4.0,3.76923076923077,0.0,0.0,16.0,0.0,16.0,8.0,0.0,1.0,3.0,0.1875,2.292,1.0,0.0,204.143995285034,1.0,0.0,76.0,16.0,45.06,9.0,6.0,14.0625,66.8588
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.0,0,4.0,4.48148148148148,3.0,2.72108843537415,0.0,1.0,13.0,0.0,13.0,6.0,1.0,0.0,2.0,0.153846153846154,0.0637000000000001,1.0,0.0,176.086996078491,1.0,0.0,62.0,13.0,111.97,7.0,6.0,11.0769230769231,44.6934
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.0,0,2.0,7.69526627218935,3.0,4.5,0.0,0.0,20.0,1.0,19.0,8.0,0.0,0.0,6.0,0.3,4.1338,0.0,2.0,283.072993278503,0.0,0.0,92.0,20.0,27.05,9.0,11.0,15.39,77.579
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,1.3687,0.0,1.0,59.4749984741211,0.0,0.0,6.0,2.0,0.0,2.0,0.0,3.0,16.05
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,0,2.0,4.02216066481994,0.0,1.92,0.0,0.0,14.0,0.0,13.0,5.0,1.0,0.0,1.0,0.0714285714285714,3.2712,0.0,0.0,166.114995956421,0.0,0.0,66.0,14.0,45.82,6.0,11.0,9.55102040816327,52.77
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.0,0,5.0,5.915,6.0,3.8109640831758,1.0,0.0,16.0,1.0,15.0,8.0,0.0,1.0,3.0,0.1875,2.1957,2.0,0.0,212.192997932434,2.0,0.0,72.0,16.0,98.64,9.0,11.0,11.484375,59.6975
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0,0.0,3.39506172839506,0.0,1.5625,0.0,0.0,12.0,0.0,12.0,4.0,0.0,0.0,0.0,0.0,5.607,0.0,6.0,284.783992767334,0.0,0.0,60.0,12.0,0.0,5.0,6.0,10.0833333333333,56.502
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.0,2,11.0,12.4592592592593,11.0,8.69822485207101,1.0,0.0,32.0,1.0,31.0,13.0,0.0,1.0,10.0,0.3125,3.0708,2.0,4.0,456.244990348816,2.0,0.0,154.0,32.0,157.68,14.0,12.0,27.24609375,93.167
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,0,4.0,10.5081216159933,4.0,6.11862643080125,0.0,0.0,33.0,0.0,31.0,15.0,0.0,0.0,8.0,0.242424242424242,6.54398,0.0,4.0,430.703988075256,0.0,3.0,164.0,33.0,59.32,16.0,12.0,25.6198347107438,108.156
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0,0.0,2.52,0.0,1.8,0.0,0.0,8.0,0.0,8.0,4.0,0.0,0.0,0.0,0.0,2.9934,0.0,2.0,142.971996307373,0.0,0.0,36.0,8.0,0.0,5.0,6.0,6.125,36.462
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.0,0,2.0,5.36507936507936,3.0,3.5,0.0,1.0,15.0,0.0,15.0,7.0,0.0,0.0,3.0,0.2,2.164,0.0,3.0,262.454993247986,1.0,0.0,72.0,15.0,49.36,8.0,6.0,13.0666666666667,57.2555
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.0,0,6.0,9.97229916897507,6.0,5.9972838388411,0.0,0.0,28.0,1.0,26.0,16.0,0.0,0.0,7.0,0.25,4.4059,0.0,1.0,355.671991348267,0.0,0.0,132.0,28.0,70.54,17.0,17.0,20.7270408163265,97.787
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0,0.0,2.34375,0.0,1.5,0.0,0.0,7.0,0.0,7.0,3.0,0.0,0.0,0.0,0.0,0.561,1.0,0.0,86.072998046875,0.0,3.0,30.0,7.0,27.64,4.0,0.0,5.14285714285714,31.8951
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.0,2,5.0,4.68,6.0,4.38781163434903,0.0,1.0,14.0,0.0,14.0,7.0,0.0,0.0,3.0,0.214285714285714,1.4617,2.0,0.0,208.153997421265,2.0,0.0,68.0,14.0,112.86,8.0,6.0,12.0714285714286,50.0405
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,0,4.0,5.77777777777778,4.0,3.27272727272727,0.0,0.0,14.0,0.0,14.0,8.0,0.0,0.0,4.0,0.285714285714286,1.2598,0.0,0.0,184.105995178223,0.0,0.0,64.0,14.0,52.6,9.0,6.0,12.0714285714286,49.121
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.0,2,7.0,9.42768595041322,5.0,7.0387338608913,0.0,0.0,29.0,0.0,28.0,12.0,1.0,1.0,6.0,0.206896551724138,5.9275,1.0,4.0,428.686990737915,1.0,0.0,146.0,29.0,130.16,13.0,12.0,24.2711058263971,95.8458
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.0,0,3.0,11.4075,3.0,7.33506944444444,0.0,0.0,30.0,0.0,28.0,17.0,0.0,0.0,9.0,0.3,6.37200000000001,0.0,0.0,348.271990776062,0.0,0.0,140.0,30.0,27.69,18.0,18.0,22.68,113.251
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.0,0,3.0,3.80622837370242,1.0,2.25,0.0,0.0,12.0,0.0,12.0,5.0,1.0,0.0,1.0,0.0833333333333333,3.007,1.0,2.0,202.983995437622,0.0,0.0,58.0,12.0,71.84,6.0,6.0,10.0833333333333,49.6964
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0,2,11.0,11.4075,11.0,7.65052059755546,1.0,0.0,29.0,1.0,28.0,13.0,0.0,1.0,9.0,0.310344827586207,2.0263,2.0,0.0,392.263993263245,2.0,0.0,138.0,29.0,157.68,14.0,12.0,24.2711058263971,98.445
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0,1.0,2.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.70628,0.0,1.0,61.4709987640381,0.0,0.0,6.0,2.0,23.79,2.0,0.0,3.0,11.466
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0,0,3.0,7.51300728407908,3.0,4.2603550295858,0.0,0.0,23.0,1.0,21.0,9.0,0.0,0.0,3.0,0.130434782608696,1.843,0.0,2.0,288.267993927002,0.0,0.0,108.0,23.0,30.71,10.0,11.0,15.8790170132325,74.0632
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0,0.0,3.11111111111111,0.0,1.8,0.0,0.0,8.0,0.0,8.0,4.0,0.0,0.0,1.0,0.125,2.3296,0.0,0.0,96.0879974365234,0.0,0.0,34.0,8.0,0.0,5.0,6.0,6.125,36.533
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.0,0,4.0,9.9039780521262,4.0,5.28979591836735,0.0,0.0,21.0,0.0,21.0,8.0,0.0,0.0,9.0,0.428571428571429,2.9463,0.0,1.0,289.632992744446,0.0,0.0,96.0,21.0,46.61,9.0,6.0,19.047619047619,84.904
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.0,0,5.0,6.9632,5.0,3.99583766909469,0.0,0.0,19.0,1.0,18.0,11.0,0.0,1.0,5.0,0.263157894736842,3.2569,2.0,0.0,250.21799659729,2.0,1.0,88.0,19.0,95.8,12.0,10.0,14.409972299169,73.8415
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,0,4.0,5.915,4.0,3.8109640831758,1.0,0.0,15.0,0.0,15.0,8.0,0.0,1.0,3.0,0.2,3.0321,1.0,2.0,239.016994476318,1.0,0.0,70.0,15.0,45.06,9.0,6.0,13.0666666666667,60.9578
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0,0,1.0,3.6,1.0,2.21453287197232,0.0,0.0,11.0,0.0,11.0,5.0,0.0,1.0,1.0,0.0909090909090909,2.4395,1.0,0.0,136.108996391296,1.0,7.0,52.0,11.0,20.23,6.0,0.0,9.09090909090909,47.3498
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,0,5.0,6.9632,5.0,4.56599286563615,0.0,0.0,18.0,1.0,18.0,8.0,0.0,0.0,6.0,0.333333333333333,5.3687,0.0,3.0,339.502995491028,0.0,0.0,86.0,18.0,82.48,9.0,6.0,16.0555555555556,77.658
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,0.0,0,3.0,8.39273356401384,3.0,5.78566732412886,0.0,0.0,24.0,0.0,23.0,10.0,0.0,1.0,5.0,0.208333333333333,5.1289,1.0,3.0,307.185991287231,1.0,0.0,116.0,24.0,41.82,11.0,12.0,19.3263888888889,82.4758
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.0,0,4.0,8.02222222222222,4.0,5.0,0.0,0.0,22.0,0.0,21.0,11.0,0.0,1.0,4.0,0.181818181818182,4.1549,2.0,3.0,301.614992141724,2.0,0.0,104.0,22.0,61.69,12.0,12.0,17.3553719008264,75.9945
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,0,5.0,6.07438016528926,5.0,5.26446280991736,0.0,0.0,16.0,1.0,16.0,7.0,0.0,0.0,4.0,0.25,1.6576,2.0,0.0,222.21199798584,2.0,0.0,76.0,16.0,91.26,8.0,6.0,14.0625,67.6434
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,0.0,0,5.0,8.44444444444444,5.0,4.49632653061224,0.0,0.0,20.0,0.0,20.0,7.0,0.0,0.0,7.0,0.35,1.8443,0.0,0.0,258.167993545532,0.0,0.0,94.0,20.0,55.84,8.0,6.0,18.05,76.756
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.0,0,5.0,7.35,5.0,5.77777777777778,1.0,0.0,16.0,0.0,16.0,9.0,0.0,1.0,4.0,0.25,1.8306,1.0,0.0,206.139995574951,1.0,0.0,72.0,16.0,57.42,10.0,6.0,14.0625,64.8968
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,0.0,0,4.0,5.96982167352538,4.0,4.26666666666667,0.0,0.0,18.0,0.0,18.0,8.0,0.0,0.0,5.0,0.277777777777778,3.9902,1.0,1.0,272.56299495697,1.0,0.0,90.0,18.0,57.37,9.0,6.0,16.0555555555556,74.4552
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0,0,3.0,9.08734693877551,4.0,5.01925925925926,0.0,0.0,26.0,1.0,24.0,10.0,0.0,0.0,6.0,0.230769230769231,4.02588,0.0,1.0,319.689992904663,0.0,0.0,122.0,26.0,54.5,11.0,17.0,18.7810650887574,93.528
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,0,4.0,8.5895061728395,5.0,6.0464009518144,0.0,1.0,25.0,1.0,24.0,13.0,0.0,0.0,6.0,0.24,3.0633,0.0,4.0,350.614990234375,1.0,0.0,122.0,25.0,71.48,14.0,12.0,20.3136,76.5485
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,0,2.0,5.0242214532872,2.0,3.32409972299169,0.0,0.0,13.0,0.0,13.0,7.0,0.0,1.0,2.0,0.153846153846154,3.9914,1.0,2.0,209.010994911194,1.0,1.0,60.0,13.0,32.59,8.0,6.0,11.0769230769231,56.4768
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.0,0,6.0,12.1427721594289,6.0,7.5712,0.0,0.0,30.0,0.0,29.0,13.0,0.0,0.0,9.0,0.3,4.1697,0.0,3.0,389.223989486694,0.0,0.0,142.0,30.0,69.48,14.0,12.0,25.2622222222222,100.448
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,1.0,0,3.0,6.55401662049861,3.0,3.8109640831758,0.0,0.0,15.0,1.0,15.0,9.0,0.0,0.0,4.0,0.266666666666667,1.6869,2.0,0.0,190.140995979309,2.0,2.0,68.0,15.0,61.27,10.0,6.0,13.0666666666667,59.7055
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,0,8.0,9.8336483931947,8.0,8.0,0.0,0.0,18.0,0.0,19.0,9.0,0.0,0.0,12.0,0.666666666666667,6.3065,0.0,0.0,362.311002731323,0.0,0.0,82.0,18.0,171.32,10.0,0.0,19.0,95.575
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,0,3.0,7.35,3.0,5.77777777777778,0.0,0.0,15.0,0.0,16.0,7.0,0.0,0.0,6.0,0.4,4.8439,0.0,3.0,288.541995048523,0.0,0.0,70.0,15.0,45.61,8.0,0.0,16.0,74.55
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,0,4.0,6.84,4.0,3.4425,0.0,0.0,22.0,1.0,20.0,10.0,0.0,0.0,2.0,0.0909090909090909,3.9074,0.0,2.0,295.087993621826,0.0,0.0,104.0,22.0,51.56,11.0,18.0,14.9173553719008,78.514
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.0,2,8.0,7.92,4.0,4.98866213151927,0.0,0.0,23.0,0.0,23.0,7.0,2.0,0.0,6.0,0.260869565217391,3.9008,1.0,0.0,328.220994949341,0.0,0.0,116.0,23.0,163.42,8.0,6.0,21.0434782608696,88.2544
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,0.0,0,3.0,9.0,3.0,5.09342560553633,0.0,0.0,28.0,0.0,26.0,14.0,0.0,0.0,7.0,0.25,6.1133,0.0,2.0,371.133990287781,0.0,3.0,136.0,28.0,35.53,15.0,12.0,20.7270408163265,103.304
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,0.0,0,3.0,7.05078125,4.0,4.73338203067933,0.0,0.0,22.0,1.0,21.0,10.0,0.0,1.0,6.0,0.272727272727273,3.3415,1.0,1.0,285.648993492126,1.0,3.0,108.0,22.0,50.94,11.0,11.0,17.3553719008264,84.1998
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,0,4.0,5.78,5.0,2.88,0.0,0.0,21.0,2.0,19.0,8.0,0.0,0.0,3.0,0.142857142857143,2.4847,0.0,2.0,289.056993484497,0.0,0.0,102.0,21.0,49.17,9.0,11.0,13.9591836734694,70.066
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.0,0,6.0,6.25,4.0,4.0,0.0,0.0,17.0,0.0,17.0,8.0,1.0,0.0,5.0,0.294117647058824,3.9731,0.0,0.0,265.141997337341,0.0,0.0,82.0,17.0,115.41,9.0,6.0,15.0588235294118,69.158
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,0,3.0,6.47750865051903,3.0,3.59183673469388,0.0,0.0,14.0,0.0,14.0,7.0,0.0,0.0,5.0,0.357142857142857,3.5141,0.0,0.0,194.193997383118,0.0,3.0,62.0,14.0,45.61,8.0,0.0,12.0714285714286,62.781
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,2.1425,0.0,3.0,162.820997238159,0.0,0.0,12.0,3.0,0.0,2.0,0.0,4.0,24.421
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,0,1.0,3.1640625,1.0,2.5,0.0,0.0,11.0,1.0,11.0,4.0,0.0,0.0,1.0,0.0909090909090909,3.5617,0.0,4.0,227.884994506836,0.0,0.0,54.0,11.0,12.89,5.0,6.0,9.09090909090909,48.484
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,0,11.0,11.552,11.0,9.58579881656805,0.0,0.0,20.0,0.0,21.0,13.0,0.0,0.0,10.0,0.5,3.0792,0.0,0.0,336.334999084473,0.0,0.0,90.0,20.0,159.7,14.0,0.0,21.0,89.327
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,1.0,0,3.0,4.13265306122449,3.0,2.21453287197232,0.0,0.0,11.0,0.0,11.0,5.0,0.0,0.0,2.0,0.181818181818182,1.1788,1.0,0.0,144.08499622345,1.0,0.0,50.0,11.0,46.53,6.0,6.0,9.09090909090909,39.4463
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,1.9864,0.0,3.0,118.369997024536,0.0,0.0,12.0,3.0,0.0,2.0,0.0,4.0,21.347
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.0,2,6.0,6.18549346016647,6.0,4.23140495867769,0.0,0.0,20.0,1.0,19.0,9.0,0.0,0.0,3.0,0.15,2.5572,2.0,0.0,264.224996566772,1.0,0.0,98.0,20.0,106.35,10.0,12.0,15.39,73.2131
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,0.0,0,5.0,9.27392257121987,5.0,5.48960302457467,0.0,0.0,25.0,1.0,25.0,7.0,0.0,0.0,8.0,0.32,5.2429,0.0,5.0,385.293992996216,0.0,2.0,124.0,25.0,97.63,8.0,6.0,23.04,88.429
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0,0.0,3.39506172839506,0.0,1.5625,0.0,0.0,12.0,0.0,12.0,4.0,0.0,0.0,0.0,0.0,3.6444,0.0,6.0,284.783992767334,0.0,0.0,60.0,12.0,0.0,5.0,0.0,10.0833333333333,57.846
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.0,0,5.0,7.92,5.0,4.15879017013232,1.0,0.0,25.0,1.0,23.0,12.0,0.0,1.0,3.0,0.12,5.123,1.0,1.0,331.718994140625,1.0,3.0,120.0,25.0,78.2,13.0,6.0,17.8112,93.198
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.0,0,7.0,8.32,7.0,6.1875,1.0,0.0,13.0,0.0,14.0,8.0,0.0,2.0,4.0,0.307692307692308,0.40278,2.0,0.0,188.101996421814,2.0,0.0,56.0,13.0,110.56,9.0,0.0,14.0,50.7256
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,2.0,0,2.0,5.32544378698225,2.0,3.0625,0.0,0.0,18.0,0.0,17.0,9.0,0.0,0.0,2.0,0.111111111111111,3.4237,2.0,0.0,212.162994384766,2.0,0.0,88.0,18.0,40.46,10.0,12.0,13.4320987654321,68.3416
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,0,3.0,5.915,3.0,5.04,0.0,0.0,15.0,1.0,15.0,7.0,0.0,0.0,2.0,0.133333333333333,1.0094,2.0,1.0,213.586996078491,2.0,0.0,70.0,15.0,69.19,8.0,6.0,13.0666666666667,59.3464
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,0,4.0,9.87128177393186,4.0,5.3890306122449,0.0,0.0,30.0,0.0,28.0,14.0,0.0,0.0,7.0,0.233333333333333,6.49018,0.0,2.0,486.053990364075,0.0,3.0,146.0,30.0,59.32,15.0,12.0,22.68,114.102
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.0,0,6.0,9.08734693877551,2.0,5.25,0.0,0.0,24.0,0.0,24.0,8.0,2.0,0.0,8.0,0.333333333333333,4.7768,1.0,3.0,333.160991668701,0.0,2.0,118.0,24.0,120.9,9.0,6.0,22.0416666666667,86.2954
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.0,0,7.0,6.18549346016647,7.0,3.02958579881657,0.0,0.0,20.0,1.0,19.0,8.0,0.0,0.0,5.0,0.25,3.0791,0.0,0.0,305.231998443604,0.0,0.0,98.0,20.0,123.04,9.0,6.0,15.39,75.7092
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,1.0,0,2.0,2.52,2.0,1.8,0.0,0.0,8.0,0.0,8.0,4.0,0.0,0.0,0.0,0.0,0.9744,2.0,0.0,102.071997642517,1.0,0.0,36.0,8.0,46.25,5.0,6.0,6.125,32.5192
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,0.0,0,3.0,5.76,5.0,2.87970615243343,0.0,0.0,18.0,1.0,17.0,8.0,0.0,0.0,4.0,0.222222222222222,2.2795,0.0,1.0,261.644995689392,0.0,0.0,86.0,18.0,76.54,9.0,10.0,13.4320987654321,67.728
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.0,0,6.0,7.31985731272295,6.0,3.62130177514793,0.0,0.0,21.0,1.0,20.0,7.0,0.0,0.0,5.0,0.238095238095238,1.5879,0.0,0.0,260.163993835449,0.0,0.0,100.0,21.0,59.08,8.0,6.0,16.3718820861678,71.1122
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,1.0,0,3.0,6.18549346016647,3.0,3.36596055514974,0.0,0.0,20.0,0.0,19.0,9.0,0.0,1.0,2.0,0.1,5.2574,2.0,2.0,285.064992904663,2.0,6.0,98.0,20.0,52.82,10.0,6.0,15.39,79.0426
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.0,0,1.0,2.72222222222222,1.0,1.70414201183432,0.0,0.0,9.0,0.0,9.0,4.0,0.0,0.0,0.0,0.0,2.009,1.0,0.0,112.086997032166,1.0,0.0,42.0,9.0,20.23,5.0,6.0,7.11111111111111,37.5808
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,0,3.0,4.3491124260355,3.0,2.20415224913495,0.0,0.0,18.0,1.0,16.0,7.0,0.0,0.0,0.0,0.0,2.5524,2.0,0.0,198.163995742798,0.0,0.0,88.0,18.0,64.93,8.0,16.0,11.1111111111111,68.0738
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,0,4.0,5.77777777777778,4.0,3.96,0.0,0.0,14.0,0.0,14.0,8.0,0.0,0.0,4.0,0.285714285714286,2.4742,1.0,1.0,248.014995574951,1.0,0.0,64.0,14.0,41.57,9.0,6.0,12.0714285714286,57.9327
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,0,4.0,4.296875,4.0,3.515625,0.0,0.0,12.0,1.0,12.0,5.0,0.0,0.0,2.0,0.166666666666667,1.047,0.0,0.0,160.083995819092,0.0,0.0,56.0,12.0,44.76,6.0,0.0,10.0833333333333,41.265
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0,0.0,2.08264462809917,0.0,1.8,1.0,0.0,8.0,1.0,8.0,3.0,0.0,0.0,0.0,0.0,1.2055,0.0,0.0,98.0839977264404,0.0,1.0,38.0,8.0,0.0,4.0,0.0,6.125,35.0522
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0,0.0,2.22222222222222,0.0,3.0,0.0,0.0,5.0,0.0,6.0,2.0,0.0,0.0,1.0,0.2,2.5938,0.0,4.0,165.833995819092,0.0,0.0,22.0,5.0,0.0,3.0,0.0,6.0,30.988
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0,5.0,5.76,5.0,5.53086419753086,0.0,0.0,9.0,0.0,10.0,6.0,0.0,1.0,3.0,0.333333333333333,1.2432,1.0,0.0,152.13399887085,1.0,0.0,38.0,9.0,79.48,7.0,0.0,10.0,43.6968
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,0.0,0,4.0,6.84,5.0,4.49632653061224,0.0,0.0,21.0,1.0,20.0,8.0,0.0,1.0,5.0,0.238095238095238,2.9161,1.0,1.0,277.625993728638,1.0,3.0,102.0,21.0,60.17,9.0,11.0,16.3718820861678,76.6008
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,0,4.0,9.87128177393186,4.0,5.3890306122449,0.0,0.0,30.0,0.0,28.0,14.0,0.0,0.0,7.0,0.233333333333333,6.17798,0.0,2.0,397.151989936829,0.0,3.0,146.0,30.0,59.32,15.0,12.0,22.68,107.954
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.0,0,7.0,6.63520408163265,8.0,3.55555555555556,0.0,0.0,20.0,1.0,19.0,9.0,0.0,0.0,5.0,0.25,2.6501,0.0,0.0,305.235999107361,0.0,0.0,96.0,20.0,133.44,10.0,11.0,15.39,79.918
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,0,3.0,7.3125,3.0,7.04,0.0,0.0,13.0,0.0,14.0,6.0,0.0,0.0,7.0,0.538461538461538,3.4735,0.0,0.0,194.193997383118,0.0,4.0,58.0,13.0,45.61,7.0,0.0,14.0,64.777
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.0,0,5.0,9.0,5.0,5.09342560553633,0.0,0.0,27.0,2.0,26.0,7.0,0.0,0.0,7.0,0.259259259259259,3.9521,0.0,5.0,379.24499130249,0.0,2.0,134.0,27.0,76.85,8.0,6.0,22.2908093278464,85.1307
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,0,6.0,5.36507936507936,0.0,3.5,0.0,0.0,15.0,0.0,15.0,5.0,3.0,0.0,3.0,0.2,2.9808,0.0,0.0,210.080995559692,0.0,0.0,72.0,15.0,137.46,6.0,6.0,13.0666666666667,52.908
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,0,4.0,4.79289940828402,4.0,4.44444444444444,0.0,0.0,10.0,0.0,11.0,5.0,0.0,0.0,4.0,0.4,2.6804,0.0,2.0,213.919996261597,0.0,0.0,46.0,10.0,54.57,6.0,0.0,11.0,42.4985
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.0,0,4.0,12.6975308641975,4.0,10.0017236426314,2.0,0.0,37.0,1.0,35.0,15.0,0.0,0.0,8.0,0.216216216216216,6.14620000000001,2.0,6.0,470.290987014771,2.0,2.0,182.0,37.0,48.78,16.0,12.0,29.554419284149,120.2498
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0,4.0,0.0833333333333333,0.0,0.00694444444444444,0.0,0.0,6.0,3.0,4.0,0.0,0.0,0.0,0.0,0.0,3.4448,0.0,0.0,123.896003723145,0.0,0.0,36.0,6.0,54.36,1.0,0.0,1.0,27.68
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0,0.0,4.0,0.0,4.0,0.0,0.0,4.0,0.0,5.0,3.0,0.0,0.0,1.0,0.25,1.9777,0.0,2.0,106.938997268677,0.0,0.0,14.0,4.0,0.0,4.0,0.0,5.0,25.713
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.0,0,15.0,21.9657142857143,15.0,11.4667709912465,0.0,0.0,70.0,6.0,64.0,22.0,0.0,3.0,8.0,0.114285714285714,5.9714,3.0,0.0,826.531978607178,3.0,4.0,350.0,70.0,182.42,23.0,0.0,51.84,236.2074
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,0,6.0,5.55765595463138,0.0,3.25,0.0,0.0,16.0,0.0,16.0,5.0,3.0,0.0,3.0,0.1875,3.2892,0.0,0.0,222.091995239258,0.0,0.0,78.0,16.0,137.46,6.0,6.0,14.0625,57.645
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.0,0,5.0,10.7142857142857,5.0,6.57439446366782,0.0,0.0,22.0,0.0,22.0,12.0,0.0,0.0,9.0,0.409090909090909,3.8751,0.0,0.0,298.257994651794,0.0,3.0,100.0,22.0,81.03,13.0,0.0,20.0454545454545,92.408
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,0.0,0,3.0,11.522633744856,3.0,13.1944444444444,0.0,0.0,21.0,0.0,22.0,14.0,0.0,0.0,11.0,0.523809523809524,5.062,0.0,0.0,276.205992698669,0.0,4.0,96.0,21.0,35.53,15.0,0.0,22.0,92.845
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,0,3.0,5.0242214532872,3.0,3.7037037037037,0.0,0.0,13.0,0.0,13.0,7.0,0.0,0.0,3.0,0.230769230769231,2.4335,1.0,1.0,187.564995765686,1.0,0.0,60.0,13.0,32.34,8.0,6.0,11.0769230769231,54.1577
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,1.4215,0.0,2.0,82.9169979095459,0.0,0.0,6.0,2.0,0.0,2.0,0.0,3.0,16.573
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,0,4.0,7.1358024691358,4.0,4.23140495867769,0.0,0.0,19.0,0.0,19.0,8.0,0.0,0.0,5.0,0.263157894736842,5.6015,0.0,4.0,356.89199256897,0.0,0.0,92.0,19.0,54.57,9.0,6.0,17.0526315789474,78.0115
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.0,0,1.0,2.72222222222222,1.0,1.46938775510204,0.0,0.0,9.0,0.0,9.0,3.0,0.0,0.0,0.0,0.0,2.009,1.0,0.0,112.086997032166,1.0,0.0,42.0,9.0,20.23,4.0,6.0,7.11111111111111,37.5808
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,0.0,0,3.0,6.85714285714286,5.0,4.30839002267574,0.0,0.0,23.0,1.0,22.0,9.0,0.0,0.0,4.0,0.173913043478261,4.217,0.0,2.0,327.081992149353,0.0,0.0,116.0,23.0,57.26,10.0,11.0,18.3402646502836,86.584
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.0,0,4.0,7.78799351000541,5.0,4.54320987654321,0.0,0.0,27.0,1.0,26.0,10.0,0.0,0.0,4.0,0.148148148148148,5.14488,1.0,8.0,433.119990348816,0.0,0.0,140.0,27.0,103.91,11.0,11.0,22.2908093278464,80.3119
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.0,0,6.0,11.6201582673886,6.0,8.62809917355372,1.0,0.0,33.0,0.0,32.0,16.0,0.0,2.0,8.0,0.242424242424242,5.9721,2.0,9.0,483.633985519409,2.0,0.0,164.0,33.0,83.64,17.0,12.0,28.2387511478421,94.3106
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.0,0,6.0,20.3136,6.0,24.0,5.0,0.0,24.0,0.0,25.0,21.0,0.0,0.0,20.0,0.833333333333333,1.1972,7.0,0.0,314.246994018555,4.0,8.0,98.0,24.0,140.41,22.0,0.0,25.0,109.031
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,0,2.0,3.11111111111111,2.0,2.22222222222222,0.0,0.0,8.0,1.0,8.0,3.0,0.0,1.0,0.0,0.0,0.9525,1.0,0.0,102.071997642517,1.0,2.0,34.0,8.0,32.59,4.0,0.0,6.125,30.59
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0,0,5.0,5.55765595463138,5.0,3.49519890260631,0.0,0.0,16.0,1.0,16.0,7.0,0.0,0.0,4.0,0.25,4.5885,0.0,3.0,315.480996131897,0.0,0.0,78.0,16.0,82.48,8.0,6.0,14.0625,68.424
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.0,2,5.0,7.08692476260044,7.0,4.34567901234568,0.0,0.0,24.0,1.0,23.0,9.0,0.0,0.0,4.0,0.166666666666667,3.4966,1.0,4.0,377.114993095398,1.0,0.0,122.0,24.0,94.37,10.0,11.0,19.3263888888889,82.3447
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,4,4.0,2.75,4.0,1.70132325141777,0.0,0.0,12.0,1.0,12.0,4.0,0.0,0.0,0.0,0.0,2.2426,0.0,0.0,200.195999145508,0.0,0.0,64.0,12.0,85.04,5.0,0.0,10.0833333333333,46.036
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.0,0,3.0,5.77777777777778,3.0,4.88888888888889,0.0,0.0,14.0,0.0,14.0,7.0,0.0,1.0,3.0,0.214285714285714,3.3105,1.0,1.0,201.567995071411,1.0,0.0,64.0,14.0,41.82,8.0,6.0,12.0714285714286,57.3968
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,0,3.0,7.35,3.0,4.81663516068053,0.0,0.0,16.0,0.0,16.0,9.0,0.0,0.0,6.0,0.375,4.035,0.0,1.0,241.657996177673,0.0,0.0,72.0,16.0,45.61,10.0,6.0,14.0625,71.064
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,0,6.0,9.8496,6.0,6.12,0.0,0.0,20.0,0.0,20.0,11.0,0.0,0.0,9.0,0.45,1.5832,0.0,0.0,264.147993087769,0.0,0.0,90.0,20.0,78.9,12.0,6.0,18.05,69.314
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,0,9.0,5.36507936507936,3.0,3.5,0.0,0.0,15.0,1.0,15.0,5.0,3.0,0.0,3.0,0.2,-0.2631,0.0,0.0,216.068996429443,0.0,0.0,72.0,15.0,147.18,6.0,0.0,13.0666666666667,40.9446
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,0,2.0,3.86776859504132,3.0,1.76,0.0,0.0,16.0,2.0,14.0,6.0,0.0,0.0,1.0,0.0625,2.6864,1.0,0.0,194.197998046875,1.0,0.0,76.0,16.0,69.81,7.0,15.0,9.2421875,57.2017
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0,7.0,7.3125,7.0,5.48096885813149,0.0,0.0,13.0,0.0,14.0,7.0,0.0,1.0,5.0,0.384615384615385,0.3115,1.0,0.0,206.161997795105,1.0,0.0,58.0,13.0,99.79,8.0,0.0,14.0,56.7168
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.0,0,10.0,10.7142857142857,10.0,7.90842872008325,2.0,0.0,22.0,0.0,22.0,12.0,0.0,2.0,6.0,0.272727272727273,2.642,4.0,0.0,328.28999710083,4.0,0.0,100.0,22.0,185.96,13.0,6.0,20.0454545454545,92.7496
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-0.1849,0.0,0.0,28.0099992752075,0.0,0.0,2.0,1.0,17.07,1.0,0.0,2.0,7.121
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,0,5.0,6.55401662049861,5.0,7.875,0.0,0.0,14.0,0.0,15.0,7.0,0.0,0.0,8.0,0.571428571428571,5.1569,0.0,0.0,267.272001266479,0.0,0.0,66.0,14.0,110.96,8.0,0.0,15.0,77.565
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0,0,6.0,13.2231404958678,2.0,8.71005917159763,0.0,0.0,26.0,0.0,26.0,15.0,2.0,0.0,12.0,0.461538461538462,5.9339,0.0,0.0,340.205991744995,0.0,6.0,118.0,26.0,117.94,16.0,6.0,24.0384615384615,101.615
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,1.0,0,10.0,8.79084287200832,10.0,3.51734072022161,1.0,0.0,37.0,0.0,34.0,10.0,0.0,5.0,1.0,0.027027027027027,-2.1639,8.0,1.0,471.699988365173,7.0,0.0,198.0,37.0,203.05,11.0,6.0,27.0460189919649,117.7689
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index 74e43c0..09146a5 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
-SMILES,Kier2,Zagreb,SP-7,khs.dS,khs.ssCH2,Kier3,MDEN-33,khs.ssssPb,khs.sOH,topoShape,khs.ssBH,khs.sssB,khs.ddssS,khs.tsC,khs.dsCH,khs.ddsN,khs.sssdAs,VCH-3,MDEC-33,khs.dSe,MDEO-11,khs.ddC,MDEC-34,khs.dsssP,MDEO-12,khs.ssSnH2,VP-0,VCH-4,khs.ssssBe,fragC,VCH-5,khs.dssS,VCH-6,VC-3,VP-1,khs.ssNH,khs.ssssSi,SCH-3,VCH-7,khs.ssPbH2,ECCEN,VC-4,C3SP2,MDEN-11,VP-2,SCH-4,VC-5,ATSm1,C3SP3,MDEN-12,VP-3,khs.aaaC,khs.sSnH3,SCH-5,ATSp1,VC-6,ATSm2,MDEN-13,VP-4,WPATH,khs.sssAs,C4SP3,ATSm3,khs.aaSe,VP-5,SCH-6,khs.ddssSe,khs.sssN,ATSm4,MDEC-11,VP-6,C2SP1,khs.tCH,ATSp2,ATSm5,khs.dCH2,MDEC-12,VP-7,C2SP2,khs.ssssSn,SCH-7,ATSp3,VAdjMat,khs.sssP,MDEC-13,C2SP3,ATSp4,khs.ssSiH2,khs.tN,khs.sSH,MDEC-14,ATSp5,PetitjeanNumber,khs.sNH2,khs.sAsH2,khs.sssSnH,MDEC-44,MDEO-22,khs.ssssB,khs.dssSe,khs.ssssC,khs.sNH3,WPOL,khs.sCH3,khs.sSiH3,khs.dNH,khs.ssAsH,khs.sPH2,TopoPSA,khs.aasC,MDEN-22,khs.sPbH3,khs.sssPbH,MDEN-23,khs.sBr,khs.sssNH,C1SP1,khs.sssSiH,khs.dsN,geomShape,MDEC-22,C1SP2,khs.dssC,MDEC-23,khs.ssGeH2,khs.sssssP,C1SP3,ATSc1,khs.aaN,khs.aaNH,MDEC-24,khs.ssSe,ATSc2,khs.aaO,SP-0,khs.sssGeH,ATSc3,khs.ssBe,SC-3,khs.sssCH,khs.ssssN,SP-1,SPC-4,khs.sCl,ATSc4,VPC-4,SC-4,SP-2,SPC-5,khs.ssO,khs.sssssAs,khs.sF,VPC-5,SC-5,SP-3,khs.dO,SPC-6,ATSc5,khs.sGeH3,khs.aaS,VPC-6,SC-6,SP-4,khs.aaCH,khs.aasN,khs.sLi,khs.ssssGe,khs.ssPH,khs.ssNH2,SP-5,khs.sI,khs.sSeH,khs.ssS,Kier1,SP-6
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,6.01171875,108.0,2.07287216186523,0.0,5.0,3.12244892120361,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.0,0.0,2.0,0.0,0.0,0.0,13.9321451187134,0.0,0.0,1064.06994628906,0.114827267825603,0.0,0.250441700220108,1.4749641418457,8.18894577026367,2.0,0.0,0.0,0.297251284122467,0.0,301.0,0.0510310381650925,1.0,0.0,7.31041860580444,0.0,0.124996617436409,80.5380325317383,1.0,0.0,4.8261604309082,0.0,0.0,0.246399641036987,1671.08520507812,0.0147313913330436,33.411247253418,0.0,4.03802442550659,753.0,0.0,0.0,53.8253860473633,0.0,2.58812427520752,0.403259873390198,0.0,1.0,54.1557273864746,0.0,1.76239788532257,0.0,0.0,1986.61828613281,63.4700775146484,0.0,0.0,0.948762476444244,5.0,0.0,0.511249542236328,2874.470703125,5.32192802429199,0.0,0.0,2.0,2678.61987304688,0.0,0.0,0.0,0.0,2609.24438476562,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,1.0,0.0,0.0,0.0,0.0,0.802934885025024,7.63563060760498,0.0,0.0,10.8951015472412,0.0,0.0,2.0,0.422011852264404,0.0,0.0,3.74674820899963,0.0,-0.204527392983437,0.0,14.1649255752563,0.0,-0.0625816434621811,0.0,1.74481725692749,1.0,0.0,9.58895397186279,3.48787593841553,2.0,0.0842152461409569,2.23521614074707,0.102062076330185,9.06695079803467,6.45834922790527,1.0,0.0,0.0,3.84781551361084,0.260110020637512,7.27803897857666,0.0,8.3285026550293,-0.0374845713376999,0.0,0.0,4.60160636901855,0.0416666679084301,6.47003507614136,3.0,0.0,0.0,0.0,0.0,0.0,4.40848445892334,0.0,0.0,0.0,14.9173555374146,3.26565074920654
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,4.67999982833862,70.0,1.04034233093262,0.0,8.0,2.75,0.142857149243355,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.5512809753418,0.0,0.0,1187.02001953125,0.0,0.0,0.111803397536278,0.697213590145111,5.82355165481567,0.0,0.0,0.0,0.167705103754997,0.0,200.0,0.0,2.0,0.0,4.81365871429443,0.0,0.0625,14.7199764251709,0.0,0.0,3.68120312690735,0.0,0.0,0.0,944.191284179688,0.0,15.9971113204956,0.0,2.48398947715759,315.0,0.0,0.0,20.6647415161133,0.0,1.93499660491943,0.16666667163372,0.0,2.0,18.3323707580566,0.111111111938953,1.09885156154633,0.0,0.0,1063.29992675781,12.3323707580566,0.0,4.01577949523926,0.589834570884705,0.0,0.0,0.262891709804535,1397.30212402344,4.80735492706299,0.0,0.894427180290222,4.0,1250.13012695312,0.0,0.0,0.0,0.0,823.581909179688,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.74873548746109,9.90748405456543,0.0,2.0,8.59655952453613,0.0,0.0,4.0,0.197275653481483,0.0,0.0,0.0,0.0,-0.125174596905708,0.0,9.96625518798828,0.0,-0.022059790790081,0.0,0.910683631896973,0.0,0.0,6.75402021408081,1.75930559635162,0.0,0.0430801846086979,1.33956229686737,0.0,6.03990364074707,2.1989119052887,0.0,0.0,0.0,1.57294845581055,0.0833333358168602,4.7876935005188,0.0,2.88035488128662,0.0414571054279804,0.0,0.0,1.85278844833374,0.0,3.51453518867493,0.0,0.0,0.0,0.0,0.0,0.0,3.00613451004028,0.0,0.0,0.0,10.5155553817749,1.83991479873657
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,6.01171875,106.0,1.85684418678284,,0.0,3.27662110328674,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,1.53261888027191,,0.0,0.0,3.18108296394348,,0.0,,13.7354831695557,0.0,0.0,520.059997558594,0.0,,0.0555555559694767,2.46805334091187,7.45107460021973,0.0,,0.0,0.0907718539237976,,301.0,0.392416596412659,2.0,0.0,7.37605953216553,0.0,0.788515388965607,59.3382377624512,1.0,0.0,4.25868463516235,0.0,,0.0,1788.92126464844,0.380554795265198,31.0907783508301,0.0,2.78280520439148,744.0,,0.0,69.7966995239258,,1.83735752105713,0.16666667163372,,0.0,64.6417007446289,0.0,1.0295535326004,0.0,0.0,2118.89111328125,60.6526908874512,0.0,0.0,0.785712778568268,10.0,,0.25,3077.27563476562,5.32192802429199,,0.0,0.0,3252.53540039062,,0.0,,0.0,2800.99780273438,0.5,0.0,,,1.0,0.0,0.0,,2.0,0.0,35.0,0.0,,0.0,,,20.2299995422363,4.0,0.0,,,0.0,,0.0,0.0,,0.0,0.726434886455536,8.69190216064453,0.0,0.0,12.3619976043701,,,1.0,0.276212781667709,0.0,0.0,5.49271249771118,,-0.0928479954600334,,14.9662551879883,,-0.105688974261284,0.0,2.65470051765442,0.0,0.0,9.24803733825684,5.67183017730713,,0.0800458118319511,3.2610764503479,0.333333343267441,9.4462833404541,8.12655830383301,,,,4.27517080307007,1.51036298274994,7.34388542175293,,11.0436019897461,0.043412908911705,,,5.03488159179688,0.705341815948486,5.27759647369385,8.0,0.0,0.0,,,0.0,4.07032012939453,,,,16.3718814849854,2.62091851234436
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,15.0089235305786,146.0,3.04761838912964,0.0,1.0,10.2083330154419,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.11775493621826,0.0,0.381571412086487,0.0,0.0,0.0,1.68707680702209,0.0,17.9058933258057,0.0,0.0,1986.10998535156,0.0,0.0,0.0561312772333622,0.73442941904068,9.60835838317871,0.0,0.0,0.0,0.0902630686759949,0.0,676.0,0.0,0.0,0.0,6.78241920471191,0.0,0.0166666675359011,43.2145195007324,0.0,0.0,4.42312240600586,0.0,0.0,0.0,1969.78576660156,0.0,39.6578788757324,0.0,2.99299693107605,2872.0,0.0,0.0,54.570484161377,0.0,2.0487334728241,0.170103460550308,0.0,0.0,54.6859321594238,0.286178559064865,1.23961889743805,0.0,0.0,2231.376953125,55.7047996520996,0.0,2.85227680206299,0.775148987770081,12.0,0.0,0.216506347060204,2920.15380859375,5.95419645309448,0.0,3.81638789176941,0.0,3026.7626953125,0.0,0.0,0.0,0.0,2989.29223632812,0.5,0.0,0.0,0.0,0.0,0.355689316987991,0.0,0.0,0.0,0.0,42.0,3.0,0.0,0.0,0.0,0.0,163.119995117188,4.0,2.06597971916199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.941666305065155,9.83304405212402,1.0,4.0,15.6165952682495,0.0,0.0,1.0,0.998324871063232,0.0,0.0,0.0,0.0,-0.830695509910583,0.0,22.6396179199219,0.0,0.51707923412323,0.0,1.81173121929169,0.0,0.0,14.9434223175049,3.29952478408813,0.0,-0.346795171499252,1.17988204956055,0.0,12.6684970855713,4.86470222473145,3.0,0.0,0.0,1.52087438106537,0.0833333358168602,9.62779331207275,0.0,6.43344736099243,0.371152877807617,0.0,0.0,1.69609034061432,0.0,7.44694137573242,8.0,0.0,0.0,0.0,0.0,0.0,5.76913738250732,0.0,0.0,1.0,27.24609375,4.00751352310181
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.17479181289673,96.0,1.55934536457062,0.0,2.0,2.65927982330322,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.4615421295166,0.0,0.25,0.0,1.85053586959839,0.0,0.0,0.0,12.8249940872192,0.0,0.0,478.079986572266,0.0372678004205227,0.0,0.184332758188248,2.80946946144104,7.62444305419922,0.0,0.0,0.0,0.278502225875854,0.0,235.0,0.454568654298782,0.0,0.0,8.20241355895996,0.0,1.65731203556061,56.8876953125,2.0,0.0,6.16645097732544,0.0,0.0,0.0641500279307365,1708.55078125,0.584445416927338,31.5867538452148,0.0,3.44831490516663,567.0,0.0,0.0,73.2724914550781,0.0,2.69017839431763,0.347716152667999,0.0,1.0,90.4400482177734,0.0,1.70590054988861,0.0,0.0,2025.01196289062,42.1304550170898,0.0,0.0,1.16393792629242,2.0,0.0,0.615596115589142,2885.89379882812,5.16992521286011,0.0,0.0,2.0,2677.8310546875,0.0,0.0,0.0,0.0,2071.3046875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.933929324150085,3.96540641784668,2.0,2.0,6.99928522109985,0.0,0.0,2.0,0.508817732334137,0.0,0.0,0.730296730995178,0.0,-0.194331899285316,0.0,13.4996356964111,0.0,-0.0395347066223621,0.0,2.13230037689209,3.0,0.0,8.34304141998291,5.07260036468506,4.0,-0.0138863427564502,5.94472932815552,0.20412415266037,8.34166049957275,5.97718906402588,0.0,0.0,0.0,5.07513189315796,1.06674861907959,6.90099382400513,2.0,8.53145694732666,0.00565024605020881,0.0,0.0,5.51774215698242,0.20412415266037,4.82265472412109,0.0,0.0,0.0,0.0,0.0,0.0,4.03859043121338,0.0,0.0,1.0,14.4099721908569,2.42504143714905
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,5.671875,58.0,0.610650420188904,0.0,2.0,3.70370364189148,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.51988410949707,0.0,0.0,573.059997558594,0.0,0.0,0.0180421955883503,0.275466829538345,4.72588682174683,3.0,0.0,0.0,0.0365953594446182,0.0,151.0,0.0,0.0,0.0,2.85856318473816,0.0,0.0,22.5126934051514,0.0,0.0,1.61436033248901,0.0,0.0,0.0,735.499816894531,0.0,16.6135902404785,0.0,1.15374362468719,260.0,0.0,0.0,23.7368316650391,0.0,0.649015843868256,0.0680413842201233,0.0,0.0,20.7315120697021,0.125,0.399184584617615,0.0,0.0,799.251586914062,23.0715236663818,0.0,1.51185786724091,0.129548981785774,0.0,0.0,0.164266422390938,988.957946777344,4.70043992996216,0.0,1.42275726795197,0.0,910.088134765625,0.0,0.0,0.0,0.0,729.260864257812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,2.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.867762565612793,0.16666667163372,0.0,2.0,1.88988161087036,0.0,0.0,4.0,0.364419013261795,0.0,0.0,0.0,0.0,-0.3445865213871,0.0,9.68179798126221,0.0,0.368721663951874,0.0,0.696923434734344,1.0,0.0,6.25755023956299,1.09341299533844,1.0,-0.405190736055374,0.36317178606987,0.0,5.12167978286743,2.0614230632782,0.0,0.0,0.0,0.55086213350296,0.0,3.53191804885864,0.0,2.38911962509155,0.302039384841919,0.0,0.0,0.543477118015289,0.0,3.18605184555054,0.0,0.0,0.0,0.0,0.0,0.0,2.07997059822083,0.0,0.0,0.0,11.0769233703613,1.4998060464859
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,5.02422142028809,60.0,0.440141081809998,0.0,1.0,3.70370364189148,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,7.97065448760986,0.0,0.0,205.050003051758,0.0,0.0,0.0240562614053488,0.476120948791504,4.1460108757019,0.0,0.0,0.0,0.0643754005432129,0.0,155.0,0.0,0.0,0.0,3.10079336166382,0.0,0.0385758392512798,30.7489147186279,0.0,0.0,1.77554035186768,0.0,0.0,0.0,686.090454101562,0.0,18.2318420410156,0.0,1.1948025226593,266.0,0.0,0.0,27.2418785095215,0.0,0.64647251367569,0.0680413842201233,0.0,0.0,27.9520568847656,0.0,0.354987353086472,0.0,0.0,755.617309570312,25.5642414093018,0.0,0.0,0.0826339572668076,6.0,0.0,0.184195280075073,954.267883300781,4.70043992996216,0.0,0.0,0.0,828.989013671875,0.0,0.0,0.0,0.0,529.8056640625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,46.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.803885221481323,2.33481526374817,1.0,1.0,7.61591911315918,0.0,0.0,1.0,0.430065751075745,0.0,0.0,0.0,0.0,-0.167006641626358,0.0,9.84493541717529,0.0,-0.18852624297142,0.0,1.09929239749908,0.0,0.0,6.09222412109375,1.64910209178925,2.0,0.202839002013206,0.649613857269287,0.0,5.62678480148315,2.01554727554321,1.0,0.0,0.0,0.807590544223785,0.117851130664349,3.72395634651184,1.0,2.54828882217407,-0.0449024625122547,0.0,0.0,0.802930772304535,0.0,2.70435452461243,3.0,0.0,0.0,0.0,0.0,0.0,2.00735235214233,0.0,0.0,0.0,11.0769233703613,1.305624127388
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,6.62224864959717,134.0,2.29185461997986,0.0,2.0,4.06559991836548,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.288675129413605,8.50727558135986,0.0,0.814325273036957,0.0,1.69891178607941,0.0,0.516459047794342,0.0,13.2194185256958,0.16666667163372,0.0,1212.08996582031,0.0481125228106976,0.0,0.226064890623093,1.40758347511292,8.4912281036377,1.0,0.0,0.288675129413605,0.322794586420059,0.0,404.0,0.0857578963041306,2.0,0.0,7.33503913879395,0.16666667163372,0.303021281957626,38.0917510986328,2.0,0.0,4.6666431427002,0.0,0.0,0.117851130664349,1635.85473632812,0.0253590010106564,37.5815582275391,0.0,3.34725308418274,1255.0,0.0,0.0,51.6867256164551,0.0,2.25339484214783,0.411054402589798,0.0,0.0,51.4854469299316,0.0,1.35009622573853,0.0,0.0,1972.45239257812,57.2038764953613,0.0,1.12478840351105,0.71968138217926,5.0,0.0,0.719620048999786,2799.35864257812,5.58496236801147,0.0,1.69891178607941,3.0,2849.39086914062,0.0,0.0,0.0,0.200000002980232,2770.7919921875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,39.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666986346244812,3.81499123573303,0.0,1.0,14.5546579360962,0.0,0.0,2.0,0.678459644317627,0.0,0.0,1.378342628479,0.0,-0.226721212267876,0.0,17.6983070373535,0.0,-0.0147260650992393,0.0,3.76160454750061,3.0,0.0,11.0873537063599,5.66123580932617,0.0,-0.0769924074411392,2.23980665206909,0.577350258827209,11.9675340652466,8.05831909179688,1.0,0.0,3.0,2.90940475463867,1.11541044712067,8.15523910522461,3.0,11.2497844696045,0.0597031563520432,0.0,0.0,3.58173418045044,0.262188702821732,6.60681915283203,3.0,0.0,0.0,0.0,0.0,0.0,5.03832149505615,0.0,0.0,0.0,18.7810649871826,3.714524269104
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,9.87128162384033,144.0,2.59478664398193,0.0,2.0,5.79561042785645,0.908560276031494,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.14635419845581,0.0,1.44224953651428,0.0,1.75394153594971,0.0,0.0,0.0,14.921350479126,0.0,0.0,925.119995117188,0.0,0.0,0.0448895953595638,0.895420014858246,8.06582641601562,0.0,0.0,0.0,0.0917475074529648,0.0,490.0,0.0134987309575081,2.0,0.0,5.99667167663574,0.0,0.191200897097588,45.8987693786621,0.0,0.0,4.25312232971191,0.0,0.0,0.0,1592.0673828125,0.00449957698583603,36.3236694335938,0.0,2.81618618965149,1865.0,0.0,0.0,58.5253219604492,0.0,1.95818734169006,0.12359693646431,0.0,1.0,63.7974739074707,0.0,1.12224113941193,0.0,0.0,1893.42724609375,70.0388031005859,0.0,1.71464776992798,0.560302436351776,10.0,0.0,0.308198094367981,2698.53637695312,5.80735492706299,0.0,1.61451458930969,0.0,3003.16674804688,0.0,0.0,0.0,0.142857149243355,2861.79443359375,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,48.0,1.0,0.0,0.0,0.0,0.0,71.5199966430664,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.657755076885223,5.49318552017212,0.0,0.0,15.3983068466187,0.0,0.0,4.0,0.557290196418762,0.0,0.0,1.32209503650665,0.0,-0.233581453561783,0.0,21.2232494354248,0.0,0.0411930680274963,0.0,3.33446025848389,0.0,0.0,12.9674510955811,6.07639122009277,1.0,-0.0091674504801631,1.81182384490967,0.288675129413605,12.8808031082153,8.34957599639893,0.0,0.0,4.0,2.28189277648926,1.04390573501587,9.4638557434082,4.0,12.7470693588257,0.101698078215122,0.0,0.0,2.79999351501465,0.144337564706802,7.38552904129028,5.0,0.0,0.0,0.0,0.0,0.0,6.35984659194946,0.0,0.0,0.0,24.2711067199707,4.84142160415649
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,4.79289960861206,48.0,0.554737865924835,0.0,0.0,2.84444451332092,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.87234973907471,0.0,0.0,419.010009765625,0.0,0.0,0.0277777779847383,0.164266422390938,3.63309836387634,0.0,0.0,0.0,0.027377737686038,0.0,125.0,0.0,1.0,0.0,2.27315974235535,0.0,0.0,11.7744693756104,0.0,0.0,1.47491872310638,0.0,0.0,0.0,557.022033691406,0.0,11.6641836166382,0.0,0.907471597194672,170.0,0.0,0.0,13.6641836166382,0.0,0.535497665405273,0.0833333358168602,0.0,0.0,12.6641836166382,0.125,0.243633925914764,0.0,0.0,593.067016601562,8.33209228515625,0.0,3.32753610610962,0.118634916841984,7.0,0.0,0.117851130664349,706.748291015625,4.45943164825439,0.0,1.09204828739166,0.0,609.726684570312,0.0,0.0,0.0,0.0,369.006317138672,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,2.0,0.0,0.0,0.0,0.0,9.22999954223633,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.852358758449554,6.67872285842896,0.0,0.0,7.00378656387329,0.0,0.0,1.0,0.151841133832932,0.0,0.0,0.0,0.0,-0.0862094461917877,0.0,8.10444831848145,0.0,0.00200196006335318,0.0,0.40824830532074,0.0,0.0,5.36370325088501,0.925812005996704,0.0,0.0071904007345438,0.313275456428528,0.0,4.08367490768433,1.17459428310394,1.0,0.0,0.0,0.347867757081985,0.0,3.24060010910034,0.0,1.19574868679047,-0.000763180374633521,0.0,0.0,0.290380626916885,0.0,2.33665585517883,4.0,0.0,0.0,0.0,0.0,0.0,1.69104409217834,0.0,0.0,0.0,9.09090900421143,0.971404492855072
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,15.7889270782471,124.0,1.70861983299255,0.0,10.0,10.053539276123,0.0,0.0,0.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.00828838348389,0.0,0.200000002980232,0.0,0.0,0.0,1.26491105556488,0.0,18.1681632995605,0.0,0.0,3600.0400390625,0.0,0.0,0.0277777779847383,0.635919213294983,10.9991140365601,0.0,0.0,0.0,0.0277777779847383,0.0,690.0,0.0,2.0,0.0,7.57551145553589,0.0,0.0448895953595638,31.0978755950928,2.0,0.0,5.35370397567749,0.0,0.0,0.0,1593.48608398438,0.0,29.9925518035889,0.0,3.17791032791138,2388.0,0.0,0.0,37.5414886474609,0.0,2.07339024543762,0.0833333358168602,0.0,0.0,42.6492881774902,0.544508993625641,1.06930863857269,0.0,0.0,1729.32397460938,43.9776573181152,0.0,8.30852031707764,0.457961708307266,4.0,0.0,0.0962250456213951,2116.28857421875,5.80735492706299,0.0,3.53208184242249,8.0,2239.41625976562,0.0,0.0,0.0,0.0,2128.32373046875,0.470588237047195,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,38.0,4.0,0.0,0.0,0.0,0.0,52.5999984741211,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.946303427219391,16.3074645996094,2.0,2.0,19.6782150268555,0.0,0.0,6.0,0.544975399971008,0.0,0.0,0.0,0.0,-0.3643958568573,0.0,20.777811050415,0.0,0.196051120758057,0.0,1.15181839466095,2.0,0.0,13.5656108856201,2.93108129501343,0.0,-0.035453774034977,1.36898148059845,0.0,10.5544385910034,4.20715475082397,2.0,0.0,0.0,1.51242673397064,0.248005643486977,8.48372745513916,2.0,5.50676584243774,-0.322182655334473,0.0,0.0,1.42923772335052,0.0,6.11735105514526,4.0,0.0,0.0,0.0,0.0,0.0,4.73459577560425,0.0,0.0,0.0,26.0357151031494,2.94688487052917
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,7.92000007629395,118.0,2.57373046875,0.0,2.0,4.15879011154175,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.45510816574097,0.0,0.0,0.0,2.12689542770386,0.0,0.0,0.0,14.5674390792847,0.0,0.0,1015.08001708984,0.0496903993189335,0.0,0.235039800405502,1.16459262371063,8.29586887359619,0.0,0.0,0.0,0.4352146089077,0.0,355.0,0.0155869917944074,1.0,0.0,6.71203279495239,0.0,0.332788020372391,79.9714202880859,1.0,0.0,5.16219615936279,0.0,0.0,0.0641500279307365,1613.55224609375,0.00402454426512122,34.6786918640137,0.25,3.99592351913452,1087.0,0.0,0.0,58.1767959594727,0.0,2.63785648345947,0.30731725692749,0.0,1.0,71.5603637695312,0.0,1.59174394607544,0.0,0.0,1932.22741699219,98.3399963378906,0.0,1.43458831310272,0.961963832378387,5.0,0.0,0.665651738643646,2821.77661132812,5.52356195449829,0.0,0.993219435214996,3.0,2941.099609375,0.0,1.0,0.0,0.16666667163372,2770.91625976562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.734151124954224,5.82961845397949,0.0,0.0,14.4412622451782,0.0,0.0,3.0,0.698850095272064,0.0,0.0,1.47584855556488,0.0,-0.356642156839371,0.0,17.1983070373535,0.0,0.0519969090819359,0.0,2.49331903457642,4.0,0.0,10.8070793151855,4.20538949966431,1.0,0.0612847097218037,2.60053944587708,0.288675129413605,10.2264137268066,7.96086883544922,1.0,0.0,3.0,4.22801399230957,0.608359217643738,7.65910482406616,0.0,11.6233434677124,-0.257325053215027,0.0,0.0,5.40672016143799,0.0962250456213951,6.82029151916504,4.0,0.0,0.0,0.0,0.0,0.0,5.29377841949463,0.0,0.0,0.0,19.3263893127441,3.83800935745239
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.85185182094574,30.0,0.0,0.0,0.0,2.66666674613953,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,5.37345790863037,0.0,0.0,39.0499992370605,0.0,0.0,0.0,1.90012776851654,2.5059130191803,0.0,0.0,0.0,0.0,0.0,29.0,0.420848786830902,0.0,0.0,3.28422093391418,0.0,0.222692251205444,31.687198638916,0.0,0.0,0.878310084342957,0.0,0.0,0.0,353.738128662109,0.0841697603464127,12.5193958282471,0.0,0.0,42.0,0.0,0.0,39.4321250915527,0.0,0.0,0.0,0.0,0.0,23.5919132232666,0.0,0.0,0.0,0.0,365.384185791016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,425.074951171875,3.80735492706299,0.0,0.0,0.0,205.307388305664,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.691291034221649,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.341715097427368,0.0,0.0,0.0,0.0,-0.120417557656765,0.0,6.07735013961792,0.0,-0.170003339648247,0.0,1.65470051765442,1.0,0.0,2.94337558746338,2.5980761051178,3.0,0.119563356041908,1.19230616092682,0.288675129413605,3.52072596549988,0.577350258827209,0.0,0.0,0.0,0.376418590545654,0.866025388240814,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,10.518627166748,128.0,2.00412178039551,0.0,2.0,6.84297513961792,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.09288930892944,0.0,0.944940805435181,0.0,0.0,0.0,1.04004192352295,0.0,15.3539524078369,0.0,0.0,1559.11999511719,0.0,0.0,0.0486111119389534,0.78316992521286,8.92169284820557,3.0,0.0,0.0,0.07408207654953,0.0,571.0,0.0323152802884579,0.0,0.0,6.36542463302612,0.0,0.0960598140954971,45.5127906799316,0.0,0.0,4.01658630371094,0.0,0.0,0.0,1770.25183105469,0.00932861771434546,41.0039138793945,0.0,2.71217250823975,1797.0,0.0,0.0,52.375301361084,0.0,1.7058641910553,0.151374712586403,0.0,0.0,57.1450538635254,0.200000002980232,0.910924196243286,0.0,0.0,2013.91296386719,58.1687660217285,0.0,1.09624147415161,0.483398526906967,6.0,0.0,0.264858663082123,2744.28588867188,5.70043992996216,0.0,2.71335864067078,0.0,2763.7626953125,0.0,0.0,0.0,0.0,2654.77221679688,0.5,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.0,0.0,0.0,38.0,2.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.901038706302643,5.75777912139893,0.0,2.0,7.11354064941406,0.0,0.0,4.0,0.883558392524719,0.0,0.0,0.0,0.0,-0.67130446434021,0.0,19.1564903259277,0.0,0.523445844650269,0.0,2.3205931186676,2.0,0.0,12.3517036437988,3.77863430976868,1.0,-0.682976067066193,1.30600559711456,0.20412415266037,11.2794151306152,6.91750574111938,2.0,0.0,0.0,1.75068759918213,0.343443363904953,8.16700267791748,2.0,8.64907073974609,0.774102389812469,0.0,0.0,1.84213149547577,0.0833333358168602,7.1740927696228,4.0,0.0,0.0,0.0,0.0,0.0,5.00403213500977,0.0,0.0,0.0,22.2908096313477,3.33839631080627
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,9.62975788116455,120.0,2.10308742523193,0.0,7.0,5.7619047164917,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.28489828109741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.696403503418,0.0,0.0,1752.05004882812,0.0,0.0,0.102622978389263,0.546148478984833,8.39325332641602,0.0,0.0,0.0,0.0958543494343758,0.0,638.0,0.0,1.0,0.0,6.05024814605713,0.0,0.0529237762093544,27.3564777374268,0.0,0.0,4.38994264602661,0.0,0.0,0.0,1432.98376464844,0.0,28.2433586120605,0.0,2.9847207069397,1669.0,0.0,0.0,37.5172233581543,0.0,2.08001637458801,0.268728733062744,0.0,2.0,36.5169448852539,0.0,1.14152884483337,0.0,0.0,1618.84606933594,28.5751724243164,0.0,0.0,0.729446649551392,9.0,0.0,0.297409504652023,2092.19262695312,5.58496236801147,0.0,0.0,2.0,2001.04028320312,0.0,0.0,0.0,0.0,1573.30212402344,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,0.0,0.789559662342072,21.8486289978027,2.0,1.0,13.3651676177979,0.0,0.0,5.0,0.433755367994308,1.0,0.0,0.0,0.0,-0.216624513268471,0.0,16.777811050415,0.0,-0.0241902191191912,0.0,1.22850155830383,0.0,0.0,11.7203464508057,2.80429005622864,0.0,0.0597036592662334,1.15266513824463,0.0,10.1070346832275,3.71874499320984,0.0,0.0,1.0,1.40609633922577,0.201184466481209,8.34499740600586,1.0,4.52124500274658,-0.114233329892159,0.0,0.0,1.45897471904755,0.0,6.37298536300659,8.0,0.0,0.0,0.0,0.0,0.0,5.10615491867065,0.0,0.0,0.0,18.7810649871826,3.22738575935364
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,7.55555534362793,84.0,1.07488453388214,1.0,2.0,5.26748991012573,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.5,0.0,0.0,1.0,0.825481832027435,0.0,11.7784557342529,0.0,0.0,718.080017089844,0.0,0.0,0.0277777779847383,1.09271574020386,7.89214563369751,0.0,0.0,0.0,0.0237628296017647,0.0,274.0,0.111803397536278,0.0,0.0,6.06010055541992,0.0,0.0124225998297334,34.0105018615723,0.0,0.0,4.27851963043213,0.0,0.0,0.0,819.64208984375,0.0,33.4600944519043,0.0,3.24698185920715,661.0,0.0,0.0,41.8285140991211,0.0,1.36853063106537,0.0833333358168602,0.0,0.0,39.6421890258789,0.16666667163372,0.787162601947784,0.0,0.0,910.014831542969,37.3202018737793,0.0,2.63999533653259,0.433078467845917,6.0,0.0,0.107038088142872,1175.302734375,5.16992521286011,0.0,0.63245552778244,0.0,1146.54284667969,0.0,0.0,0.0,0.0,1010.36560058594,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.0,0.0,103.730003356934,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.889738798141479,4.34811925888062,0.0,0.0,5.46568870544434,0.0,0.0,4.0,0.454891264438629,0.0,0.0,0.0,0.0,-0.347947120666504,0.0,13.5960121154785,0.0,0.308358460664749,0.0,1.63090085983276,0.0,0.0,8.50414943695068,2.77902126312256,0.0,-0.193633466959,1.58301293849945,0.176776692271233,7.53960704803467,4.1072244644165,3.0,0.0,0.0,2.44412589073181,0.16666667163372,5.32280158996582,2.0,4.10325860977173,-0.044901080429554,0.0,0.0,1.97632420063019,0.0,4.29217720031738,4.0,0.0,0.0,0.0,0.0,0.0,2.67718195915222,0.0,0.0,0.0,16.0555553436279,1.81209897994995
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,8.02469158172607,146.0,1.83006012439728,0.0,1.0,4.6094183921814,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,13.4611682891846,0.0,0.0,0.0,4.34648895263672,0.0,0.5,0.0,15.0352993011475,0.512891709804535,0.0,1062.09997558594,0.407229274511337,0.0,0.510164797306061,1.83852887153625,8.0116662979126,0.0,0.0,0.16666667163372,0.567346453666687,0.0,566.0,0.180165395140648,2.0,0.0,7.21157789230347,0.547409534454346,0.362099081277847,46.7760009765625,2.0,0.0,4.86746454238892,0.0,0.0,0.496193736791611,1342.4404296875,0.105062037706375,35.0205078125,0.0,2.70314836502075,1966.0,0.0,1.0,58.5799865722656,0.0,1.76588320732117,0.943347632884979,0.0,0.0,72.014289855957,0.512992799282074,0.955172955989838,0.0,0.0,1614.43933105469,56.5101928710938,0.0,1.26753270626068,0.407919257879257,6.0,0.0,1.37877488136292,2160.51586914062,5.75488758087158,0.0,6.60259008407593,0.0,2147.04028320312,0.0,0.0,0.0,1.60789358615875,1825.26159667969,0.461538463830948,0.0,0.0,0.0,0.25,0.0,0.0,0.0,2.0,0.0,45.0,3.0,0.0,0.0,0.0,0.0,26.2999992370605,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.741801738739014,0.200000002980232,1.0,2.0,6.09323167800903,0.0,0.0,5.0,0.867011725902557,0.0,0.0,1.22957634925842,0.0,-0.373398035764694,0.0,20.8948230743408,0.0,0.00934505928307772,0.0,4.02894496917725,2.0,0.0,12.2071371078491,8.00644397735596,1.0,-0.103439927101135,2.95671677589417,0.455341815948486,12.9704914093018,9.74153327941895,1.0,0.0,7.0,2.85223865509033,1.49606931209564,10.2948322296143,1.0,12.9002256393433,0.0371392406523228,0.0,0.0,3.14197707176208,0.340206921100616,6.66667222976685,0.0,0.0,0.0,0.0,0.0,0.0,4.7119140625,0.0,0.0,0.0,23.2806129455566,3.28653883934021
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,5.080078125,106.0,3.12058901786804,0.0,3.0,2.27555561065674,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.302638053894,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,10.5196094512939,0.0,0.0,883.049987792969,0.0,0.0,0.0759299695491791,0.780680179595947,6.34832191467285,0.0,0.0,0.0,0.190698266029358,0.0,240.0,0.0,2.0,0.0,5.25621271133423,0.0,0.18280827999115,23.1854400634766,1.0,0.0,4.06366586685181,0.0,0.0,0.0,1298.21545410156,0.0,23.0766162872314,0.0,3.04266119003296,600.0,0.0,0.0,36.0973320007324,0.0,2.40812182426453,0.156472027301788,0.0,1.0,40.6512336730957,0.0,1.54974961280823,0.0,0.0,1596.94848632812,39.4492454528809,0.0,1.47342324256897,0.964314520359039,5.0,0.0,0.481190651655197,2410.76220703125,5.24792766571045,0.0,2.21649074554443,3.0,2585.56689453125,0.0,0.0,0.0,0.0,2085.69165039062,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.623101592063904,3.41702961921692,1.0,2.0,15.299859046936,0.0,0.0,2.0,0.480063945055008,0.0,0.0,0.0,0.0,-0.136390775442123,0.0,13.7316865921021,0.0,-0.0201221220195293,0.0,1.73618686199188,2.0,0.0,8.98607063293457,4.05813121795654,0.0,-0.324326545000076,1.73547291755676,0.0,8.79903984069824,6.79073429107666,0.0,0.0,1.0,2.52521157264709,0.53572005033493,7.38778877258301,2.0,10.9176359176636,0.262444376945496,0.0,0.0,3.61139154434204,0.0,6.46965074539185,2.0,0.0,0.0,0.0,0.0,0.0,5.68020391464233,0.0,0.0,0.0,13.9591836929321,4.28028917312622
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,5.78000020980835,100.0,1.77448058128357,0.0,0.0,2.88000011444092,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.9572377204895,0.0,0.650697648525238,0.0,2.70160007476807,0.0,0.0,0.0,10.9675388336182,0.0,0.0,883.059997558594,0.0279508493840694,0.0,0.0909911692142487,1.04977834224701,5.95959186553955,1.0,0.0,0.0,0.128915131092072,0.0,251.0,0.0721687823534012,1.0,0.0,4.95233535766602,0.0,0.465007752180099,22.4033718109131,2.0,0.0,3.45281791687012,0.0,0.0,0.0833333358168602,1185.62878417969,0.0853449404239655,21.99338722229,0.0,1.81507468223572,661.0,0.0,0.0,34.1798667907715,0.0,1.07149112224579,0.346225053071976,0.0,0.0,36.9275665283203,1.14471423625946,0.590678095817566,0.0,0.0,1404.53869628906,32.0934295654297,0.0,1.29161906242371,0.330229431390762,3.0,0.0,0.557809770107269,2047.37646484375,5.24792766571045,0.0,5.03355169296265,0.0,1982.95483398438,0.0,0.0,0.0,1.88988161087036,1575.23657226562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.0,3.0,0.0,0.0,0.0,0.0,,2.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.845071732997894,2.38110160827637,4.0,3.0,5.42803478240967,0.0,0.0,3.0,0.539413750171661,1.0,0.0,0.56462162733078,0.0,-0.28415858745575,0.0,14.2067422866821,0.0,0.011766810901463,0.0,1.95773088932037,1.0,0.0,8.85889625549316,5.18725872039795,0.0,0.0456334538757801,2.35481786727905,0.117851130664349,8.61765575408936,6.9371132850647,0.0,0.0,0.0,2.13377785682678,1.09384369850159,7.13969039916992,2.0,8.52343082427979,-0.185609415173531,0.0,0.0,1.98741912841797,0.201184466481209,5.30495119094849,3.0,0.0,0.0,0.0,0.0,0.0,3.89153861999512,0.0,0.0,0.0,15.3900003433228,2.53646850585938
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,3.0,74.0,1.70147168636322,0.0,1.0,1.171875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.53277564048767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.87578678131104,0.0,0.0,420.040008544922,0.0942852050065994,0.0,0.21249720454216,0.564040184020996,4.85597991943359,1.0,0.0,0.0,0.33001434803009,0.0,134.0,0.0,1.0,0.0,4.0163311958313,0.0,0.123296104371548,20.2077178955078,0.0,0.0,3.16962599754333,0.0,0.0,0.196418553590775,1058.34155273438,0.0,19.5304851531982,0.0,2.59290361404419,213.0,0.0,0.0,30.9512157440186,0.0,1.63940167427063,0.431443691253662,0.0,1.0,27.1199321746826,0.0,0.989389538764954,0.0,0.0,1292.60656738281,18.1704959869385,0.0,1.27788615226746,0.54214209318161,5.0,0.0,0.739593327045441,1908.05334472656,4.70043992996216,0.0,1.80720400810242,0.0,1534.40808105469,0.0,0.0,0.0,0.0,976.58837890625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,1.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.855962336063385,2.57512259483337,0.0,1.0,6.87156677246094,0.0,0.0,1.0,0.145797193050385,0.0,0.0,0.0,0.0,-0.120427832007408,0.0,8.83649921417236,0.0,0.0696611776947975,0.0,0.816229462623596,0.0,0.0,6.36017322540283,2.20885157585144,0.0,-0.0235239528119564,1.27638912200928,0.0,5.83615779876709,4.15471124649048,0.0,0.0,0.0,2.11804819107056,0.247525274753571,5.25353574752808,0.0,5.49978685379028,0.00887194089591503,0.0,0.0,2.40331554412842,0.0,4.85184049606323,0.0,0.0,0.0,0.0,0.0,0.0,3.55030250549316,0.0,0.0,0.0,8.31999969482422,2.51580548286438
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,3.20000004768372,20.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.72474479675293,0.0,0.0,114.040000915527,0.0,0.0,0.0,0.102062076330185,2.65361380577087,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.97474491596222,0.0,0.0,13.9738206863403,0.0,0.0,1.0,0.0,0.0,0.0,67.4340057373047,0.0,12.9699382781982,0.0,0.25,31.0,0.0,0.0,10.481086730957,0.0,0.0,0.0,0.0,0.0,5.32836771011353,0.25,0.0,0.0,0.0,58.8526954650879,1.0,0.0,0.0,0.0,0.0,0.0,0.0,53.4732856750488,3.58496260643005,0.0,0.0,0.0,38.9932022094727,0.0,0.0,0.0,0.0,12.0569543838501,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,59.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.465965896844864,0.0,0.0,0.0,0.0,-0.445845037698746,0.0,4.99156379699707,0.0,0.371464520692825,0.0,0.288675129413605,0.0,0.0,2.80806040763855,0.577350258827209,0.0,-0.193221598863602,0.20412415266037,0.0,1.92166829109192,0.288675129413605,2.0,0.0,0.0,0.102062076330185,0.0,1.39384686946869,1.0,0.0,0.0346191860735416,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,7.51300716400146,106.0,1.83991479873657,0.0,1.0,3.85484838485718,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.78208088874817,0.0,0.333333343267441,0.0,2.87174582481384,0.0,0.816496610641479,0.0,12.8574056625366,0.0,0.0,876.049987792969,0.0,0.0,0.0555555559694767,0.816502928733826,7.1542649269104,0.0,0.0,0.0,0.0907718539237976,0.0,320.0,0.0279508493840694,2.0,0.0,5.31753778457642,0.0,0.145252838730812,38.7489128112793,1.0,0.0,3.59878826141357,0.0,0.0,0.0,1450.49975585938,0.0232923738658428,27.2318420410156,0.0,2.27206492424011,876.0,0.0,0.0,41.5739707946777,0.0,1.59427058696747,0.16666667163372,0.0,0.0,47.3447151184082,0.0,0.945567429065704,0.0,0.0,1688.53015136719,41.5527610778809,0.0,1.70922160148621,0.489224970340729,10.0,0.0,0.25,2362.88891601562,5.39231729507446,0.0,0.91774445772171,0.0,2526.18823242188,0.0,0.0,0.0,0.25,2229.13525390625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.655399203300476,9.93192005157471,1.0,1.0,15.5791988372803,0.0,0.0,2.0,0.428665369749069,0.0,0.0,3.59239459037781,0.0,-0.195726826786995,0.0,15.4578189849854,0.0,-0.0870365798473358,0.0,1.66637456417084,0.0,0.0,9.97941780090332,4.3791937828064,2.0,0.123690098524094,1.5047060251236,0.0962250456213951,8.96933937072754,6.63413238525391,1.0,0.0,0.0,1.81020605564117,0.733301997184753,7.57453918457031,1.0,9.03979682922363,0.0194542463868856,0.0,0.0,2.07993912696838,0.164266422390938,5.64626455307007,8.0,0.0,0.0,0.0,0.0,0.0,4.34582042694092,0.0,0.0,0.0,17.3553714752197,2.89583516120911
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,4.48148155212402,64.0,0.885919213294983,,0.0,2.26843094825745,0.0,,,0.75,0.0,0.0,,0.0,0.0,,,0.0,2.38110160827637,,0.0,0.0,0.0,,0.0,,7.14336585998535,0.0,0.0,420.010009765625,0.0,,0.0598527938127518,0.220051839947701,4.21164083480835,,,0.0,0.0423489958047867,,151.0,0.0,2.0,0.0,2.88317441940308,0.0,0.0426901616156101,13.7744693756104,0.0,0.0,1.9888436794281,0.0,,0.0,761.106994628906,0.0,14.3320922851562,0.0,1.3354606628418,240.0,,0.0,18.6641845703125,,0.861140131950378,0.185395404696465,,,17.9962768554688,0.0,0.345625728368759,0.0,0.0,861.534057617188,13.9962759017944,0.0,0.0,0.18893301486969,10.0,,0.190371423959732,1113.91076660156,4.70043992996216,,0.0,0.0,1015.08331298828,,,,0.0,706.953125,0.428571432828903,0.0,,,0.0,0.0,0.0,,0.0,0.0,17.0,0.0,,,,,20.2299995422363,3.0,0.0,,,0.0,,,0.0,,,0.728019118309021,12.4071960449219,0.0,0.0,11.3998241424561,,,0.0,0.0548681356012821,,,0.0,,-0.0177934914827347,,9.09601211547852,,-0.00858548190444708,0.0,0.538451671600342,0.0,,6.37700986862183,1.44017744064331,,-0.00100874260533601,0.491756230592728,0.0,5.32368564605713,2.34362530708313,,,,0.650328814983368,0.164266422390938,4.43315410614014,,3.05891346931458,-4.63296273665037e-05,,,0.685604989528656,0.0,3.60758376121521,9.0,,0.0,,,0.0,2.79330086708069,,,,9.55102062225342,1.37313032150269
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.734461724758148,0.0,0.0,3.27272725105286,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.95737648010254,0.0,0.0,659.030029296875,0.0,0.0,0.020833333954215,0.522541344165802,4.45737600326538,0.0,0.0,0.0,0.0710051730275154,0.0,168.0,0.0,3.0,0.0,3.29031252861023,0.0,0.144337564706802,15.9089260101318,0.0,0.0,2.30096840858459,0.0,0.0,0.0,748.925903320312,0.0,15.3286466598511,0.0,1.20593225955963,312.0,0.0,0.0,21.5455856323242,0.0,0.64602142572403,0.0555555559694767,0.0,0.0,20.8266448974609,1.22054314613342,0.362743228673935,0.0,0.0,828.868041992188,15.9928302764893,0.0,2.41710042953491,0.143960177898407,3.0,0.0,0.205950379371643,1095.64196777344,4.80735492706299,0.0,6.93853282928467,0.0,1026.84265136719,0.0,0.0,0.0,0.0,695.541809082031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,4.0,0.0,0.0,0.0,0.0,41.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.837504863739014,0.5,0.0,1.0,5.60977554321289,0.0,0.0,3.0,0.2834792137146,0.0,0.0,0.0,0.0,-0.261209905147552,0.0,10.7151784896851,0.0,0.193345576524734,0.0,1.156653881073,0.0,0.0,6.54091262817383,2.48169636726379,0.0,-0.0716546773910522,1.13498711585999,0.0,5.9002366065979,3.17625427246094,1.0,0.0,0.0,1.19711399078369,0.272165536880493,4.63799905776978,0.0,3.96793818473816,-0.0173166077584028,0.0,0.0,1.24140799045563,0.0,3.06608533859253,2.0,0.0,0.0,0.0,0.0,0.0,2.04672574996948,0.0,0.0,0.0,12.0714282989502,1.44879221916199
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,4.88842964172363,74.0,0.716743171215057,0.0,0.0,3.22560000419617,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,1.21644043922424,0.0,0.0,0.0,10.4608125686646,0.0,0.0,814.059997558594,0.0612372420728207,0.0,0.0580047480762005,1.66592991352081,5.41081285476685,1.0,0.0,0.0,0.146628126502037,0.0,182.0,0.25,0.0,0.0,5.17838335037231,0.0,0.494389832019806,23.3421745300293,0.0,0.0,3.26831603050232,0.0,0.0,0.117851130664349,1070.0537109375,0.136930644512177,20.1949462890625,0.0,1.75066792964935,375.0,0.0,1.0,32.3356399536133,0.0,1.0059118270874,0.126966953277588,0.0,1.0,31.3670425415039,2.21366882324219,0.732898950576782,0.0,0.0,1219.33142089844,23.5804290771484,0.0,0.0,0.205664664506912,0.0,0.0,0.31812247633934,1677.45690917969,4.90689039230347,0.0,4.44104909896851,0.0,1375.05322265625,0.0,0.0,0.0,2.45559310913086,1131.64526367188,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,5.0,0.0,0.0,0.0,0.0,,0.0,1.10520946979523,0.0,0.0,1.31037068367004,0.0,0.0,0.0,0.0,2.0,0.764812529087067,0.0,1.0,3.0,0.0,0.0,0.0,3.0,0.280997186899185,0.0,0.0,0.0,0.0,-0.249642416834831,0.0,11.63782787323,0.0,0.231188908219337,0.0,2.10518193244934,0.0,0.0,6.85839080810547,3.52830648422241,0.0,-0.175473555922508,2.49291849136353,0.288675129413605,6.88073015213013,4.06979179382324,0.0,0.0,0.0,2.29290461540222,0.665320515632629,4.98302030563354,0.0,4.62201547622681,0.048837698996067,0.0,0.0,2.24835228919983,0.144337564706802,3.11692237854004,0.0,0.0,0.0,0.0,0.0,0.0,1.90789639949799,0.0,0.0,0.0,13.0666666030884,1.49074363708496
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.91499996185303,70.0,0.803497314453125,0.0,0.0,3.5,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.1821212768555,0.0,0.0,690.039978027344,0.0,0.0,0.020833333954215,0.550634443759918,5.79449319839478,0.0,0.0,0.0,0.0756873562932014,0.0,197.0,0.0,2.0,0.0,4.01505756378174,0.0,0.176776692271233,23.036678314209,0.0,0.0,3.09059166908264,0.0,0.0,0.0,985.820251464844,0.0,19.6682167053223,0.0,2.20429730415344,380.0,0.0,0.0,25.8851547241211,0.0,0.854770064353943,0.0555555559694767,0.0,0.0,29.505786895752,1.08738040924072,0.55296003818512,0.0,0.0,1092.86328125,21.6626148223877,0.0,2.24936532974243,0.246362522244453,4.0,0.0,0.189678534865379,1440.13098144531,4.90689039230347,0.0,6.31559371948242,0.0,1408.74438476562,0.0,0.0,0.0,0.0,1048.8349609375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,4.0,0.0,0.0,0.0,0.0,67.120002746582,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.779199957847595,0.5,0.0,1.0,5.60977554321289,0.0,0.0,2.0,0.299844205379486,0.0,0.0,0.0,0.0,-0.271539956331253,0.0,11.4222850799561,0.0,0.20555567741394,0.0,1.10028660297394,0.0,0.0,7.07891750335693,2.28725790977478,0.0,-0.0877036303281784,1.44158387184143,0.0,6.1132230758667,3.68419766426086,1.0,0.0,0.0,2.15218544006348,0.19245009124279,4.7760705947876,0.0,3.985595703125,-0.0316442996263504,0.0,0.0,1.83192503452301,0.0,3.79110765457153,2.0,0.0,0.0,0.0,0.0,0.0,2.12644124031067,0.0,0.0,1.0,13.0666666030884,1.65587031841278
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,9.66686534881592,138.0,2.18633794784546,0.0,0.0,5.9903998374939,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.90559387207031,0.0,0.200000002980232,0.0,2.04899430274963,0.0,0.31622776389122,0.0,17.1222381591797,0.0,0.0,2434.05004882812,0.0,0.0,0.0481125228106976,1.98922491073608,8.88699150085449,0.0,0.0,0.0,0.106045968830585,0.0,520.0,0.223606795072556,5.0,0.0,7.72060489654541,0.0,0.255401641130447,30.0433826446533,1.0,0.0,4.23605346679688,0.0,0.0,0.0,1854.10339355469,0.0500000007450581,30.1869125366211,0.0,2.94691467285156,1818.0,0.0,0.0,44.7647819519043,0.0,1.63872146606445,0.136082768440247,0.0,1.0,49.259334564209,3.35238170623779,0.856932818889618,0.0,0.0,2143.13427734375,49.8128623962402,0.0,7.29578018188477,0.502073585987091,7.0,0.0,0.330804079771042,3001.64086914062,5.75488758087158,0.0,11.8224210739136,0.0,3127.96044921875,0.0,0.0,0.0,2.41319155693054,2953.65161132812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,44.0,7.0,0.0,0.0,0.0,0.0,62.1300010681152,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.804100275039673,3.43386721611023,2.0,2.0,12.9147500991821,0.0,0.0,6.0,0.423524558544159,0.0,0.0,1.15010142326355,0.0,-0.223879605531693,0.0,20.353006362915,0.0,-0.0263460818678141,0.0,3.15124535560608,0.0,0.0,12.5399312973022,5.39512586593628,0.0,0.110904671251774,2.16961765289307,0.288675129413605,12.3443546295166,8.64449882507324,1.0,0.0,0.0,2.81161236763,0.788837313652039,9.11788082122803,1.0,11.7879323959351,-0.155965179204941,0.0,0.0,2.9533519744873,0.117851130664349,7.56900882720947,6.0,0.0,0.0,0.0,0.0,0.0,5.33018016815186,0.0,0.0,0.0,23.2806129455566,3.12817430496216
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,2.72222232818604,42.0,0.0680413842201233,0.0,0.0,1.70414197444916,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83396482467651,0.0,0.0,217.029998779297,0.0,0.0,0.0240562614053488,0.244108095765114,2.53899097442627,0.0,0.0,0.0,0.0385360643267632,0.0,67.0,0.0,0.0,0.25,1.81825315952301,0.0,0.0215165745466948,10.4944448471069,0.0,0.0,1.05158722400665,0.0,0.0,0.0,417.245635986328,0.0,9.66446208953857,0.0,0.572996973991394,84.0,0.0,0.0,13.3289251327515,0.0,0.32458508014679,0.0680413842201233,0.0,0.0,11.8823909759521,0.0,0.0909610167145729,0.0,0.0,452.955139160156,5.02445030212402,0.0,0.0,0.00621129991486669,6.0,0.0,0.20412415266037,567.394409179688,4.16992521286011,0.0,0.0,0.0,430.126800537109,0.0,0.0,0.0,0.0,150.62841796875,0.400000005960464,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,72.2699966430664,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.669731736183167,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0929873734712601,0.0,0.0,0.0,0.0,-0.0189520716667175,0.0,6.85337114334106,0.0,-0.0267242919653654,0.0,0.760079681873322,0.0,0.0,4.19837713241577,1.47827804088593,0.0,-0.000209629492019303,0.342518478631973,0.0,3.87279200553894,1.55802857875824,0.0,0.0,0.0,0.306271016597748,0.16666667163372,2.86036610603333,0.0,2.07593297958374,-0.0197017807513475,0.0,0.0,0.298112750053406,0.0,1.81676292419434,3.0,0.0,0.0,0.0,0.0,0.0,1.33160018920898,0.0,0.0,0.0,7.11111116409302,0.504473328590393
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,6.84000015258789,102.0,1.45804238319397,0.0,2.0,4.4963264465332,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.4622209072113,0.0,0.333333343267441,0.0,12.6985683441162,0.0,0.0,1301.06005859375,0.0559016987681389,0.0,0.0600526407361031,1.70994091033936,6.92963314056396,2.0,0.0,0.0,0.072150856256485,0.0,305.0,0.25,0.0,0.0,6.18760967254639,0.0,0.206168875098228,30.3416557312012,0.0,0.0,3.24919033050537,0.0,0.0,0.144337564706802,1274.09997558594,0.0589255653321743,25.1389274597168,0.0,1.95267963409424,802.0,0.0,1.0,37.5021171569824,0.0,1.24813079833984,0.16666667163372,0.0,1.0,35.7742614746094,1.5,0.681388914585114,0.0,0.0,1454.19665527344,32.7127952575684,0.0,2.93766689300537,0.350694715976715,7.0,0.0,0.249296993017197,1977.39721679688,5.32192802429199,0.0,3.04879641532898,0.0,1799.701171875,0.0,0.0,0.0,3.0,1717.74694824219,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.704979479312897,4.35397911071777,0.0,1.0,8.45763683319092,0.0,0.0,4.0,0.467361837625504,0.0,0.0,1.17203116416931,0.0,-0.246836364269257,0.0,14.7507123947144,0.0,-0.0536391399800777,0.0,2.32824087142944,1.0,0.0,9.3760290145874,3.81979632377625,1.0,0.114303968846798,1.63339912891388,0.288675129413605,9.22469139099121,4.62952470779419,1.0,0.0,0.0,1.64580571651459,0.636082768440247,6.75450992584229,1.0,6.47435474395752,-0.071491114795208,0.0,0.0,1.83555817604065,0.16666667163372,4.782310962677,4.0,0.0,0.0,0.0,0.0,0.0,3.61370658874512,0.0,0.0,0.0,16.3718814849854,2.35476040840149
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,5.78000020980835,100.0,1.73054313659668,0.0,2.0,3.19113564491272,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.11402320861816,0.0,0.0,0.0,1.42066359519958,0.0,0.0,0.0,11.1354570388794,0.0,0.0,558.070007324219,0.0527046285569668,0.0,0.172675892710686,0.779419720172882,6.50082206726074,0.0,0.0,0.0,0.240140870213509,0.0,276.0,0.0134987309575081,1.0,0.0,5.09187793731689,0.0,0.209694892168045,40.0660972595215,1.0,0.0,3.95567321777344,0.0,0.0,0.0785674229264259,1161.53796386719,0.00449957698583603,26.4794769287109,0.0,2.63085842132568,684.0,0.0,0.0,43.6569976806641,0.0,1.58332753181458,0.341384649276733,0.0,1.0,48.1667518615723,0.0,0.923632979393005,0.0,0.0,1371.25012207031,43.877857208252,0.0,0.0,0.499780982732773,5.0,0.0,0.521960139274597,1948.89733886719,5.24792766571045,0.0,0.0,1.0,1829.86791992188,0.0,0.0,0.0,0.0,1454.82495117188,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.701494872570038,5.15518665313721,1.0,1.0,11.1995935440063,0.0,0.0,3.0,0.554324805736542,0.0,0.0,1.74020218849182,0.0,-0.29144275188446,0.0,14.2067422866821,0.0,0.0519745349884033,0.0,2.36467933654785,2.0,0.0,8.84155368804932,4.40923833847046,2.0,-0.0421551801264286,1.81168293952942,0.288675129413605,8.77575302124023,5.98170328140259,0.0,0.0,3.0,2.30941414833069,0.786957681179047,6.89256525039673,1.0,7.72555923461914,-0.0978613793849945,0.0,0.0,2.41049361228943,0.144337564706802,5.16132640838623,4.0,0.0,0.0,0.0,0.0,0.0,3.91432476043701,0.0,0.0,0.0,15.3900003433228,2.56596803665161
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,5.36507940292358,72.0,0.541233360767365,0.0,0.0,3.81096410751343,0.0,0.0,1.0,0.800000011920929,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.793700516223907,0.0,0.944940805435181,0.0,0.0,0.0,0.944940805435181,0.0,8.37303352355957,0.0,0.0,415.070007324219,0.0,0.0,0.0277777779847383,0.576769828796387,4.69895887374878,0.0,0.0,0.0,0.0401238948106766,0.0,198.0,0.0323152802884579,0.0,0.0,3.52357959747314,0.0,0.0768570229411125,24.9456043243408,0.0,0.16666667163372,2.2693989276886,0.0,0.0,0.0,945.834899902344,0.0107717597857118,25.2246952056885,0.0,1.31902575492859,378.0,0.0,0.0,30.9348983764648,0.0,0.836329340934753,0.0833333358168602,0.0,0.0,31.6079387664795,0.0,0.424434900283813,0.0,0.0,1057.31604003906,25.9285545349121,0.0,0.617213428020477,0.152220711112022,6.0,0.0,0.125,1435.90881347656,4.90689039230347,0.0,0.696238338947296,0.0,1296.7421875,0.0,0.0,0.0,0.0,993.5869140625,0.444444447755814,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,1.0,0.0,0.0,0.0,0.0,110.360000610352,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.652840852737427,3.30192732810974,0.0,1.0,5.78095483779907,0.0,0.0,0.0,0.446834176778793,0.0,0.0,0.0,0.0,-0.346990346908569,0.0,11.4746913909912,0.0,0.282069772481918,0.0,1.77216470241547,0.0,0.0,6.95352554321289,2.86154723167419,0.0,-0.266479015350342,0.914551973342896,0.20412415266037,6.66292095184326,3.88553094863892,1.0,0.0,0.0,0.938388526439667,0.348461717367172,4.69251155853271,2.0,4.57359743118286,0.182552009820938,0.0,0.0,0.918458342552185,0.102062076330185,3.25066614151001,4.0,0.0,0.0,0.0,0.0,0.0,2.24578189849854,0.0,0.0,0.0,13.0666666030884,1.40729701519012
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,9.0,136.0,2.75128197669983,0.0,1.0,4.54321002960205,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.8713521957397,0.0,0.25,0.0,0.0,0.0,0.0,0.0,15.4774780273438,0.0,0.0,1031.08996582031,0.0,0.0,0.0714328810572624,0.992327034473419,8.70614337921143,2.0,0.0,0.0,0.147059231996536,0.0,534.0,0.0,2.0,0.0,6.79236841201782,0.0,0.194404438138008,52.1271514892578,1.0,0.267261236906052,4.88291597366333,0.0,0.0,0.0,2032.32336425781,0.0,35.8764953613281,0.16666667163372,3.45775604248047,1601.0,0.0,0.0,55.3923835754395,0.0,2.33010578155518,0.206930264830589,0.0,1.0,66.8488464355469,0.0,1.30397474765778,0.0,0.0,2418.95092773438,73.7549896240234,0.0,0.0,0.708503007888794,10.0,0.0,0.482073456048965,3443.98071289062,5.70043992996216,0.0,0.0,0.0,3753.93896484375,0.0,1.0,0.0,0.0,3420.6572265625,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,6.0,0.333333343267441,0.0,0.0,1.41421353816986,0.0,0.0,1.0,0.0,0.0,0.845540285110474,6.87475109100342,0.0,1.0,20.3441314697266,0.0,0.0,2.0,0.530870735645294,0.0,0.0,0.0,0.0,-0.231393575668335,0.0,18.8445701599121,0.0,0.0137826073914766,0.0,1.92723095417023,2.0,0.0,12.4179229736328,4.55821561813354,3.0,-0.0387717559933662,2.01674127578735,0.0,11.3063735961914,7.69438123703003,0.0,0.0,0.0,2.89702010154724,0.486467778682709,9.57447910308838,1.0,11.3360910415649,-0.0562202110886574,0.0,0.0,3.62283039093018,0.0,8.0888671875,6.0,0.0,0.0,0.0,0.0,0.0,6.43694400787354,0.0,0.0,0.0,20.7270412445068,4.1516056060791
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,3.23966932296753,40.0,0.235702261328697,0.0,0.0,2.0,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.57369136810303,0.0,0.0,124.040000915527,0.0,0.0,0.0192450098693371,0.120451420545578,2.34381866455078,0.0,0.0,0.0,0.00962250493466854,0.0,69.0,0.0,0.0,0.0,1.43925964832306,0.0,0.0144337564706802,10.8544330596924,0.0,0.577350258827209,0.805794417858124,0.0,0.0,0.0,346.908172607422,0.0,10.1630182266235,0.0,0.421376675367355,88.0,0.0,0.0,12.8826694488525,0.0,0.224254429340363,0.102062076330185,0.0,0.0,10.9379043579102,0.0,0.055412694811821,0.0,0.0,370.574249267578,6.41173124313354,0.0,0.0,0.0182291343808174,1.0,0.0,0.0589255653321743,438.279449462891,4.16992521286011,0.0,0.0,0.0,334.605285644531,0.0,0.0,0.0,0.0,156.071792602539,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,1.0,0.0,0.0,,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.8118656873703,1.65096366405487,4.0,1.0,2.62074136734009,0.0,0.0,0.0,0.282010853290558,2.0,0.0,0.0,0.0,-0.122748136520386,0.0,6.69023466110229,0.0,-0.139307796955109,0.0,0.5,0.0,0.0,4.30453062057495,1.04044008255005,0.0,0.0910447984933853,0.184552550315857,0.0,3.6421070098877,1.05473780632019,0.0,0.0,0.0,0.146361693739891,0.16666667163372,2.59263896942139,0.0,1.04044008255005,0.0637135580182076,0.0,0.0,0.10611267387867,0.0,1.80083346366882,3.0,0.0,0.0,0.0,0.0,0.0,1.25044357776642,0.0,0.0,0.0,7.11111116409302,0.451184451580048
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,6.47750854492188,60.0,0.343443363904953,0.0,0.0,5.48096895217896,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.16666667163372,0.0,0.0,1.0,1.85314404964447,0.0,8.77592658996582,0.0,0.0,547.070007324219,0.0,0.0,0.0,0.358251690864563,4.08839130401611,0.0,0.0,0.0,0.0,0.0,159.0,0.0186432246118784,0.0,0.0,2.69294548034668,0.0,0.0,23.8827476501465,0.0,0.0,1.61650276184082,0.0,0.0,0.0,435.819030761719,0.0,24.4017448425293,0.0,0.77428275346756,332.0,0.0,0.0,28.0992603302002,0.0,0.351152956485748,0.0,0.0,0.0,24.308967590332,1.06486093997955,0.093300461769104,0.0,0.0,450.104888916016,20.3976039886475,0.0,1.14297616481781,0.0505434274673462,2.0,0.0,0.0,538.532897949219,4.80735492706299,0.0,2.42946577072144,0.0,507.818145751953,0.0,0.0,0.0,0.0,447.389221191406,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,87.1600036621094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.694303095340729,0.0,1.0,2.0,2.0,0.0,0.0,1.0,0.707244455814362,0.0,0.0,0.0,0.0,-0.682332277297974,0.0,11.1902341842651,0.0,0.625794887542725,0.0,1.50412690639496,0.0,0.0,6.4696741104126,2.51063656806946,0.0,-0.375981628894806,0.567122519016266,0.176776692271233,5.57618522644043,3.20971894264221,3.0,0.0,0.0,0.595967471599579,0.0,4.05002927780151,1.0,2.57801580429077,0.160854041576385,0.0,0.0,0.453180849552155,0.0,2.31682276725769,0.0,0.0,0.0,0.0,0.0,0.0,1.12076044082642,0.0,0.0,0.0,14.0,0.520220041275024
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,2.22222232818604,22.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.56256866455078,0.0,0.0,91.0199966430664,0.0,0.0,0.0,0.222420245409012,1.53128433227539,0.0,0.0,0.0,0.0,0.0,24.0,0.0,1.0,0.0,1.08548259735107,0.0,0.0322748608887196,7.54893827438354,0.0,0.0,0.36509120464325,0.0,0.0,0.0,171.350662231445,0.0,5.66418409347534,0.0,0.0,29.0,0.0,0.0,7.43865299224854,0.0,0.0,0.0,0.0,0.0,5.32836771011353,0.5,0.0,0.0,0.0,160.023239135742,0.0,1.0,0.0,0.0,0.0,0.0,0.0,163.172256469727,3.58496260643005,0.0,2.82842707633972,0.0,87.1754302978516,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.620574593544006,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.19309838116169,0.0,0.0,0.0,0.0,-0.112960740923882,0.0,5.154700756073,0.0,0.0317592620849609,0.0,0.666666686534882,0.0,0.0,2.64273452758789,1.33333337306976,0.0,-0.015347714535892,0.229144126176834,0.0,2.48803377151489,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.33333337306976,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,9.42768573760986,150.0,3.05641078948975,0.0,0.0,4.85492658615112,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.57736825942993,0.0,0.25,0.0,2.49804949760437,0.0,0.934275984764099,0.0,15.1631107330322,0.0,0.0,1645.06005859375,0.0228217728435993,0.0,0.156205251812935,0.82171767950058,8.78829956054688,1.0,0.0,0.0,0.142841443419456,0.0,740.0,0.0510310381650925,1.0,0.0,6.45910167694092,0.0,0.164198160171509,31.8178520202637,1.0,0.0,4.48398685455322,0.0,0.0,0.0680413842201233,1784.80627441406,0.0263272952288389,33.8510971069336,0.0,2.94642210006714,2231.0,0.0,0.0,50.0887145996094,0.0,1.88280165195465,0.578977882862091,0.0,1.0,52.2511749267578,0.0,0.90139901638031,0.0,0.0,2101.46508789062,44.5907783508301,0.0,2.28453755378723,0.539776146411896,17.0,0.0,0.822353780269623,2972.5234375,5.80735492706299,0.0,1.67667174339294,0.0,2934.44580078125,0.0,0.0,0.0,1.0,2515.52734375,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,1.0,0.0,45.0,1.0,0.0,0.0,0.0,0.0,67.870002746582,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.794776737689972,16.7580299377441,1.0,2.0,17.7196140289307,0.0,0.0,1.0,0.590445935726166,0.0,0.0,2.79049205780029,0.0,-0.346078157424927,0.0,19.5622673034668,0.0,0.0550541058182716,0.0,1.98792779445648,0.0,0.0,13.5594987869263,5.04940223693848,0.0,-0.00748017523437738,1.6135162115097,0.117851130664349,12.3368816375732,8.18496227264404,2.0,0.0,0.0,2.05933499336243,0.690704941749573,10.6761751174927,2.0,11.3574256896973,0.042696014046669,0.0,0.0,2.18212008476257,0.126966953277588,8.74736404418945,14.0,0.0,0.0,0.0,0.0,0.0,6.94765663146973,0.0,0.0,0.0,21.2403755187988,4.18646287918091
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,11.9234399795532,156.0,2.80470061302185,0.0,1.0,7.77520656585693,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.61941909790039,0.0,1.19526600837708,0.0,1.7189462184906,0.0,2.51648926734924,0.0,16.8212966918945,0.0,0.0,1279.11999511719,0.0,0.0,0.0481125228106976,0.889720618724823,9.02097034454346,0.0,0.0,0.0,0.0817336365580559,0.0,724.0,0.0134987309575081,2.0,0.0,6.38787317276001,0.0,0.135352298617363,49.0001564025879,0.0,0.0,4.08555507659912,0.0,0.0,0.0,1591.83251953125,0.00449957698583603,39.6269454956055,0.0,2.47410488128662,2848.0,0.0,0.0,63.1279373168945,0.0,1.63108313083649,0.136082768440247,0.0,0.0,66.6871337890625,0.200000002980232,0.844091057777405,0.0,0.0,1843.15112304688,62.3091430664062,0.0,1.90837526321411,0.421808898448944,10.0,0.0,0.276854544878006,2533.02392578125,5.95419645309448,0.0,3.19724225997925,1.0,2661.71948242188,0.0,0.0,0.0,0.161164596676826,2440.25073242188,0.466666668653488,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,49.0,2.0,0.0,0.0,0.0,0.0,95.9700012207031,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.587892174720764,4.53731298446655,2.0,2.0,16.348331451416,0.0,0.0,4.0,1.03656268119812,0.0,0.0,1.54431998729706,0.0,-0.5497105717659,0.0,23.3445701599121,0.0,0.0704896375536919,0.0,3.42946171760559,1.0,0.0,14.4337778091431,6.20348310470581,1.0,0.194837480783463,1.52536106109619,0.288675129413605,14.0560998916626,7.84810161590576,3.0,0.0,3.0,1.61464357376099,1.0053938627243,10.3331909179688,4.0,10.9435710906982,-0.683186411857605,0.0,0.0,1.80683732032776,0.144337564706802,7.70789813995361,6.0,0.0,0.0,0.0,0.0,0.0,6.11639213562012,0.0,0.0,0.0,27.24609375,4.14371347427368
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,9.83364868164062,82.0,0.835364103317261,1.0,3.0,7.37279987335205,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.200000002980232,0.0,0.0,1.0,1.92224907875061,0.0,13.9392910003662,0.0,0.0,1027.08996582031,0.0,0.0,0.0,2.54792833328247,9.76392078399658,0.0,0.0,0.0,0.0,0.0,251.0,0.335410207509995,0.0,0.0,9.78234958648682,0.0,0.0416666679084301,41.552734375,0.0,0.0,7.77814102172852,0.0,0.0,0.0,1081.07934570312,0.0,38.9669189453125,0.0,4.95241498947144,738.0,0.0,0.0,51.7453994750977,0.0,3.24008440971375,0.0,0.0,0.0,46.610107421875,0.793700516223907,1.84157657623291,0.0,0.0,1187.5966796875,44.8924179077148,0.0,2.58456468582153,0.96600329875946,0.0,0.0,0.0,1486.51208496094,5.24792766571045,0.0,2.60027813911438,2.0,1519.185546875,0.0,0.0,0.0,0.0,1433.15270996094,0.444444447755814,0.0,0.0,0.0,0.0,1.31556057929993,0.0,0.0,0.0,0.0,25.0,4.0,0.0,0.0,0.0,0.0,138.259994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.722443997859955,0.685006737709045,2.0,2.0,3.79021191596985,0.0,0.0,4.0,0.866661727428436,0.0,0.0,0.0,0.0,-0.566419005393982,0.0,14.8889055252075,0.0,0.359758257865906,0.0,1.61782073974609,1.0,0.0,8.91836261749268,3.07915759086609,0.0,-0.214574784040451,4.71259880065918,0.176776692271233,7.3774790763855,3.79847741127014,4.0,0.0,0.0,5.73584890365601,0.117851130664349,5.4974422454834,2.0,4.12832593917847,-0.477301210165024,0.0,0.0,5.20302581787109,0.0,3.507000207901,0.0,0.0,0.0,0.0,0.0,0.0,2.22840571403503,0.0,0.0,1.0,19.0,1.44038736820221
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,11.6230964660645,196.0,5.41897201538086,0.0,2.0,6.11248207092285,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.31306457519531,0.0,0.474957138299942,0.0,3.70685505867004,0.0,2.31107211112976,0.0,19.422830581665,0.0,0.0,1876.14001464844,0.0441941730678082,0.0,0.177202343940735,1.20629966259003,10.5228281021118,0.0,0.0,0.0,0.289937257766724,0.0,942.0,0.0471060611307621,0.0,0.0,7.98457717895508,0.0,0.179244458675385,54.7201347351074,3.0,0.0,5.64628505706787,0.0,0.0,0.0680413842201233,2296.22534179688,0.0140827810391784,47.707202911377,0.0,4.06683444976807,4014.0,0.0,0.0,78.8950500488281,0.0,2.83736801147461,0.442034065723419,0.0,2.0,81.6365661621094,0.0909090936183929,1.75611245632172,0.0,0.0,2801.42553710938,87.1247100830078,0.0,2.50188446044922,1.09714543819427,1.0,0.0,0.912098109722137,4218.4833984375,6.16992521286011,0.0,2.99214935302734,11.0,4579.76904296875,0.0,0.0,0.0,0.539404451847076,4301.78857421875,0.5,0.0,0.0,0.0,0.0909090936183929,0.851422488689423,0.0,0.0,2.0,0.0,65.0,2.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,1.0,,7.47904920578003,1.0,4.0,19.9385013580322,0.0,0.0,0.0,1.50276494026184,0.0,0.0,3.47729253768921,0.0,-1.14837682247162,0.0,26.2503471374512,0.0,0.592566967010498,0.0,4.07515811920166,0.0,0.0,16.9853496551514,7.37378025054932,1.0,-0.322976619005203,2.29267644882202,0.436886727809906,16.5972805023193,12.8745861053467,4.0,0.0,3.0,3.31564044952393,0.834531307220459,13.3205003738403,3.0,18.3011455535889,0.309784680604935,0.0,0.0,3.93529915809631,0.0929462537169456,11.2864789962769,7.0,0.0,0.0,0.0,0.0,0.0,9.2979793548584,0.0,0.0,0.0,28.994083404541,6.85424518585205
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,10.15625,136.0,1.94333922863007,0.0,0.0,5.9903998374939,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,15.4010343551636,0.0,0.0,1323.11999511719,0.0,0.0,0.0389581173658371,0.876264572143555,8.21883106231689,0.0,0.0,0.0,0.0587199702858925,0.0,559.0,0.0323152802884579,1.0,0.0,5.96617937088013,0.0,0.159439206123352,39.5745086669922,0.0,0.0,4.00885057449341,0.0,0.0,0.0,1797.48583984375,0.00932861771434546,40.5504531860352,0.0,2.58945727348328,1884.0,0.0,0.0,53.8659400939941,0.0,1.67014670372009,0.151374712586403,0.0,1.0,61.153377532959,0.777872085571289,0.798663198947906,0.0,0.0,2083.26831054688,66.054069519043,0.0,2.0413646697998,0.402688026428223,5.0,0.0,0.245216801762581,2938.35815429688,5.75488758087158,0.0,5.78296089172363,0.0,3087.08203125,0.0,0.0,0.0,0.0,2934.80493164062,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,44.0,4.0,0.0,0.0,0.0,0.0,149.059997558594,5.0,1.98270320892334,0.0,0.0,1.68179285526276,0.0,0.0,0.0,0.0,1.0,0.696690320968628,3.96540641784668,2.0,2.0,6.484206199646,0.0,0.0,1.0,0.983476579189301,3.0,0.0,0.0,0.0,-0.835586965084076,0.0,20.1898708343506,0.0,0.859729170799255,0.0,2.62773132324219,0.0,0.0,12.6899080276489,5.23882532119751,0.0,-0.780903875827789,1.61584210395813,0.20412415266037,11.8160743713379,8.22649955749512,2.0,0.0,0.0,2.03703379631042,0.661163151264191,9.34150123596191,3.0,11.8183107376099,0.325235694646835,0.0,0.0,2.33739638328552,0.0833333358168602,7.31070518493652,4.0,0.0,0.0,0.0,0.0,0.0,5.62176132202148,0.0,0.0,0.0,23.2806129455566,3.29891395568848
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,5.77777767181396,64.0,0.589024305343628,0.0,1.0,3.27272725105286,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.16056346893311,0.0,0.0,602.030029296875,0.0,0.0,0.0320750139653683,0.461833924055099,5.13025808334351,0.0,0.0,0.0,0.0143443830311298,0.0,149.0,0.0,0.0,0.0,3.59393000602722,0.0,0.104700192809105,22.8472099304199,0.0,0.0,2.16240191459656,0.0,0.0,0.0,850.168762207031,0.0,16.7823848724365,0.0,1.51186549663544,296.0,0.0,0.0,21.6682224273682,0.0,0.900659799575806,0.102062076330185,0.0,1.0,25.370813369751,0.5,0.289362192153931,0.0,0.0,938.564208984375,24.3980274200439,0.0,2.60297131538391,0.150499880313873,6.0,0.0,0.0589255653321743,1197.02795410156,4.80735492706299,0.0,2.88449907302856,1.0,1200.06713867188,0.0,0.0,0.0,0.0,1026.28942871094,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,2.0,0.0,0.0,0.0,0.0,20.3099994659424,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.769048452377319,6.40992593765259,1.0,1.0,6.68071794509888,0.0,0.0,3.0,0.251544624567032,0.0,0.0,0.0,0.0,-0.114660739898682,0.0,10.5520420074463,0.0,-0.0649284422397614,0.0,0.846813380718231,1.0,0.0,6.66390228271484,1.88995587825775,1.0,0.0821291282773018,0.842932224273682,0.0,5.60498952865601,3.36791276931763,0.0,0.0,0.0,1.24959719181061,0.245234087109566,4.26497745513916,1.0,3.96710610389709,-0.018947271630168,0.0,0.0,1.35759699344635,0.0,3.45724487304688,5.0,0.0,0.0,0.0,0.0,0.0,2.22925329208374,0.0,0.0,0.0,12.0714282989502,0.95085734128952
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,5.02422142028809,60.0,0.440141081809998,0.0,1.0,3.70370364189148,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,7.83676099777222,0.0,0.0,328.040008544922,0.0,0.0,0.0240562614053488,0.4567950963974,4.07906436920166,0.0,0.0,0.0,0.0611544251441956,0.0,155.0,0.0,1.0,0.0,3.02866840362549,0.0,0.0340206921100616,23.0361614227295,0.0,0.0,1.7232232093811,0.0,0.0,0.0,647.093994140625,0.0,16.2801055908203,0.0,1.14091062545776,266.0,0.0,0.0,23.3384037017822,0.0,0.62962019443512,0.0680413842201233,0.0,0.0,21.4486885070801,0.0,0.338086396455765,0.0,0.0,709.633483886719,15.8997507095337,0.0,1.27788615226746,0.0813190042972565,5.0,0.0,0.184195280075073,898.19140625,4.70043992996216,0.0,1.70914804935455,0.0,783.669677734375,0.0,0.0,0.0,0.0,507.055877685547,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.791705548763275,2.33481526374817,1.0,1.0,7.61591911315918,0.0,0.0,2.0,0.397545427083969,0.0,0.0,0.0,0.0,-0.165969803929329,0.0,9.84493541717529,0.0,-0.149943381547928,0.0,1.09929239749908,0.0,0.0,6.09222412109375,1.64910209178925,1.0,0.153265193104744,0.613013684749603,0.0,5.62678480148315,2.01554727554321,1.0,0.0,0.0,0.746724545955658,0.117851130664349,3.72395634651184,1.0,2.54828882217407,-0.0542883723974228,0.0,0.0,0.744565606117249,0.0,2.70435452461243,3.0,0.0,0.0,0.0,0.0,0.0,2.00735235214233,0.0,0.0,0.0,11.0769233703613,1.305624127388
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,4.296875,56.0,0.250682771205902,0.0,3.0,2.25,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.721124768257141,0.0,0.0,0.0,0.0,0.0,6.59691476821899,0.0,0.0,493.059997558594,0.0288675129413605,0.0,0.0621898733079433,0.274059772491455,3.43890500068665,1.0,0.0,0.0,0.0674257501959801,0.0,109.0,0.0,0.0,0.0,2.29596590995789,0.0,0.0653902590274811,15.4033708572388,0.0,0.0,1.54469537734985,0.0,0.0,0.0962250456213951,459.26708984375,0.0,14.4361352920532,0.0,0.978368282318115,193.0,0.0,0.0,19.4878330230713,0.0,0.458048462867737,0.219821989536285,0.0,1.0,18.183126449585,0.0,0.147138029336929,0.0,0.0,516.851135253906,16.5980396270752,0.0,0.908560276031494,0.0412522330880165,0.0,0.0,0.322104275226593,682.207336425781,4.58496236801147,0.0,1.15470051765442,0.0,559.824462890625,0.0,0.0,0.0,0.0,384.848175048828,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,83.870002746582,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.833278834819794,1.31037068367004,0.0,0.0,2.94168281555176,0.0,0.0,6.0,0.329452127218246,0.0,0.0,0.0,0.0,-0.152269244194031,0.0,9.13782787322998,0.0,-0.0802217423915863,0.0,0.84120112657547,2.0,0.0,5.66390228271484,1.94407677650452,0.0,0.165720090270042,0.610594511032104,0.0,4.91503524780273,2.91585254669189,0.0,0.0,0.0,0.77232825756073,0.287863373756409,3.71449995040894,2.0,3.52169752120972,-0.0880926698446274,0.0,0.0,0.638434052467346,0.0,2.96512889862061,0.0,0.0,0.0,0.0,0.0,0.0,1.96538686752319,0.0,0.0,0.0,10.0833330154419,0.977339208126068
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,5.02422142028809,62.0,0.833333313465118,,0.0,3.0,0.0,,,1.0,0.0,0.0,,0.0,0.0,,,0.0,0.5,,0.0,0.0,0.0,,0.0,,7.27350282669067,0.0,0.0,469.010009765625,0.0,,0.0641500279307365,0.16666667163372,4.32136726379395,1.0,,0.0,0.0320750139653683,,174.0,0.0,0.0,0.0,2.85705089569092,0.0,0.0,13.3599882125854,0.0,0.0,1.83625328540802,0.0,,0.0,739.75537109375,0.0,14.3323707580566,0.0,1.20963907241821,264.0,,0.0,17.6647415161133,,0.78468644618988,0.20412415266037,,0.0,14.664740562439,0.0,0.286372244358063,0.0,0.0,814.43408203125,10.3323707580566,0.0,0.0,0.160375073552132,12.0,,0.144337564706802,995.543273925781,4.70043992996216,,0.0,0.0,833.965148925781,,0.0,,0.0,588.9658203125,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,14.0,0.0,,0.0,,,12.0299997329712,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.838659644126892,13.9952611923218,0.0,0.0,8.07939052581787,,,0.0,0.0349450334906578,0.0,0.0,0.0,,-0.0157572962343693,,8.93287467956543,,-0.00495727034285665,0.0,0.40824830532074,0.0,,6.44948959350586,0.813052535057068,,0.00224458891898394,0.27578341960907,0.0,5.24377393722534,1.27903914451599,,,,0.359116762876511,0.0,4.11615657806396,,1.57908487319946,0.000875008758157492,,,0.364411175251007,0.0,3.31708836555481,10.0,,0.0,,,0.0,2.63299322128296,,,,9.55102062225342,1.23148417472839
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,7.2664361000061,114.0,1.97535037994385,0.0,0.0,4.5211181640625,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.06597971916199,0.0,0.0,0.0,3.10140132904053,0.0,0.16666667163372,0.0,12.0025844573975,0.0,0.0,982.070007324219,0.0,0.0,0.0470227859914303,0.895032346248627,6.57369041442871,0.0,0.0,0.0,0.0348516218364239,0.0,385.0,0.0432965308427811,2.0,0.0,5.12041521072388,0.0,0.329681694507599,28.7750473022461,2.0,0.0,3.36422657966614,0.0,0.0,0.0,1252.76318359375,0.0537914335727692,26.4063720703125,0.0,2.23994755744934,1064.0,0.0,0.0,44.1802024841309,0.0,1.30102252960205,0.185395404696465,0.0,0.0,40.0668334960938,0.5,0.637437582015991,0.0,0.0,1471.69982910156,41.258659362793,0.0,3.09901428222656,0.396878212690353,5.0,0.0,0.151623263955116,2098.84814453125,5.45943164825439,0.0,2.95115184783936,0.0,2240.36352539062,0.0,0.0,0.0,1.0,1944.37084960938,0.454545468091965,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,2.0,0.0,35.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.705787122249603,6.34884834289551,2.0,0.0,10.6419916152954,0.0,0.0,2.0,0.653690218925476,2.0,0.0,3.92956805229187,0.0,-0.525439500808716,0.0,16.3804683685303,0.0,0.308598518371582,0.0,2.93835973739624,1.0,0.0,10.2320175170898,4.7294659614563,0.0,-0.154609903693199,1.84633195400238,0.449778437614441,10.3380937576294,7.45267724990845,1.0,0.0,3.0,2.38298010826111,0.859116733074188,7.35629510879517,0.0,9.36271095275879,0.0988806784152985,0.0,0.0,2.44432497024536,0.19245009124279,5.85534620285034,7.0,0.0,0.0,0.0,0.0,0.0,4.32631683349609,0.0,0.0,0.0,18.3402652740479,2.51549935340881
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,11.9234399795532,156.0,2.85740089416504,0.0,1.0,7.77520656585693,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.3962516784668,0.0,1.19526600837708,0.0,1.5843665599823,0.0,2.51648926734924,0.0,16.8212966918945,0.0,0.0,1279.11999511719,0.0,0.0,0.0481125228106976,0.889720618724823,9.02097034454346,0.0,0.0,0.0,0.0817336365580559,0.0,762.0,0.0134987309575081,2.0,0.0,6.38787317276001,0.0,0.135352298617363,49.0001564025879,0.0,0.0,4.06935214996338,0.0,0.0,0.0,1589.17639160156,0.00449957698583603,39.6269454956055,0.0,2.53913331031799,2924.0,0.0,0.0,63.1279373168945,0.0,1.62229692935944,0.136082768440247,0.0,0.0,66.6871337890625,0.200000002980232,0.777594983577728,0.0,0.0,1839.18078613281,63.9287872314453,0.0,1.93160939216614,0.443226933479309,10.0,0.0,0.276854544878006,2525.96899414062,5.95419645309448,0.0,3.16729068756104,1.0,2651.53637695312,0.0,0.0,0.0,0.149071201682091,2416.46362304688,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,49.0,2.0,0.0,0.0,0.0,0.0,95.9700012207031,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.55581122636795,4.66856145858765,2.0,2.0,16.4123420715332,0.0,0.0,4.0,1.03641247749329,0.0,0.0,1.43458831310272,0.0,-0.550332844257355,0.0,23.3445701599121,0.0,0.0694577023386955,0.0,3.42946171760559,1.0,0.0,14.4337778091431,6.19452524185181,1.0,0.209552764892578,1.51725947856903,0.288675129413605,14.0560998916626,7.90492391586304,3.0,0.0,3.0,1.67334222793579,1.0053938627243,10.3176755905151,4.0,11.1113996505737,-0.626372039318085,0.0,0.0,1.86251759529114,0.144337564706802,7.77300024032593,6.0,0.0,0.0,0.0,0.0,0.0,6.14559459686279,0.0,0.0,0.0,27.24609375,3.8761990070343
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,9.1065092086792,92.0,1.44309151172638,0.0,4.0,5.05785131454468,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.83851957321167,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,12.944260597229,0.0,0.0,1301.05004882812,0.0,0.0,0.0240562614053488,0.503632485866547,7.25168132781982,0.0,0.0,0.0,0.0447789765894413,0.0,250.0,0.0,2.0,0.0,4.7013840675354,0.0,0.0882295519113541,29.98166847229,0.0,0.0,3.31982350349426,0.0,0.0,0.0,1321.29565429688,0.0,23.4468479156494,0.0,2.22554612159729,777.0,0.0,0.0,30.7475833892822,0.0,1.53277182579041,0.0680413842201233,0.0,1.0,37.5338325500488,0.412740916013718,0.855477392673492,0.0,0.0,1494.05212402344,38.8378868103027,0.0,4.80700492858887,0.431746631860733,4.0,0.0,0.135508760809898,1992.24499511719,5.32192802429199,0.0,3.88363003730774,2.0,2230.36181640625,0.0,0.0,0.0,0.0,2142.54907226562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,3.0,0.0,0.0,0.0,0.0,52.9000015258789,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.759106457233429,6.41050004959106,2.0,2.0,12.629186630249,0.0,0.0,4.0,0.409995883703232,0.0,0.0,0.0,0.0,-0.245332449674606,0.0,15.1209554672241,0.0,0.0765572935342789,0.0,1.22447776794434,0.0,0.0,9.54444217681885,2.72371745109558,1.0,-0.0837278589606285,1.15082085132599,0.0,7.86549377441406,4.30002307891846,0.0,0.0,0.0,1.68115019798279,0.252697080373764,6.23383712768555,1.0,6.31482791900635,0.0726971924304962,0.0,0.0,2.12728905677795,0.0,4.74863576889038,3.0,0.0,0.0,0.0,0.0,0.0,3.86135578155518,0.0,0.0,0.0,18.0499992370605,2.59209585189819
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,7.71349859237671,112.0,1.50770425796509,0.0,4.0,5.86419773101807,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.26617860794067,0.0,0.0,0.0,1.05421149730682,0.0,0.0,0.0,15.2253408432007,0.0,0.0,2674.02001953125,0.0,0.0,0.0582068078219891,2.23130679130554,8.71005249023438,0.0,0.0,0.0,0.11590538173914,0.0,437.0,0.25,2.0,0.0,8.23207950592041,0.0,0.25,23.1344566345215,1.0,0.0,4.46923065185547,0.0,0.0,0.0,1496.17565917969,0.0833333358168602,24.1627388000488,0.0,3.48198366165161,1212.0,0.0,1.0,34.8269233703613,0.0,2.00089740753174,0.151374712586403,0.0,1.0,31.2182064056396,2.28930640220642,1.47243213653564,0.0,0.0,1686.07958984375,27.4982776641846,0.0,9.43001556396484,0.670631468296051,4.0,0.0,0.284787505865097,2265.7607421875,5.45943164825439,0.0,6.22988271713257,3.0,2097.32397460938,0.0,0.0,0.0,1.95061111450195,1786.96923828125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,6.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.743933439254761,8.41708183288574,0.0,0.0,12.8862371444702,0.0,0.0,9.0,0.264223396778107,0.0,0.0,1.89226973056793,0.0,-0.130347147583961,0.0,16.3280620574951,0.0,-0.121629260480404,0.0,2.78463673591614,3.0,0.0,10.2362022399902,3.62196135520935,0.0,0.126548826694489,2.30519413948059,0.288675129413605,10.4437265396118,5.3214430809021,1.0,0.0,0.0,3.06555581092834,0.433012694120407,6.8190450668335,0.0,5.6287989616394,0.00228667072951794,0.0,0.0,2.87281560897827,0.144337564706802,5.80455541610718,4.0,0.0,0.0,0.0,0.0,0.0,3.79928302764893,0.0,0.0,0.0,18.3402652740479,2.91221451759338
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,6.07438039779663,76.0,0.875172734260559,0.0,1.0,4.81663513183594,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.944940805435181,0.0,0.0,0.0,10.3901281356812,0.0,0.0,849.070007324219,0.0,0.0,0.020833333954215,1.04173386096954,5.5685772895813,4.0,0.0,0.0,0.0433563962578773,0.0,214.0,0.125,0.0,0.0,4.39143514633179,0.0,0.0,25.8726825714111,1.0,0.968096256256104,2.19350671768188,0.0,0.0,0.0,965.335815429688,0.0,19.7797756195068,0.0,1.47768831253052,456.0,0.0,0.0,30.235387802124,0.0,0.838843941688538,0.0680413842201233,0.0,0.0,26.4238719940186,0.595275402069092,0.592630088329315,0.0,0.0,1074.71862792969,28.9024486541748,0.0,1.76032793521881,0.202830567955971,0.0,0.0,0.164266422390938,1408.24291992188,5.0,0.0,2.13413596153259,0.0,1277.3681640625,0.0,1.0,0.0,1.56827390193939,1132.23889160156,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,3.0,0.0,0.0,0.0,0.0,84.2699966430664,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.893857419490814,0.142857149243355,0.0,1.0,1.63976919651031,0.0,0.0,4.0,0.453916877508163,0.0,0.0,0.816496610641479,0.0,-0.367327481508255,0.0,12.1817979812622,0.0,0.345910608768463,0.0,1.90403020381927,2.0,0.0,7.46465682983398,2.39749026298523,1.0,-0.34142929315567,0.906518399715424,0.25,7.05489540100098,3.52449893951416,0.0,0.0,0.0,1.14153695106506,0.0,4.63336229324341,0.0,3.75694727897644,0.174907580018044,0.0,0.0,1.02706205844879,0.0,3.63458013534546,0.0,0.0,0.0,0.0,0.0,0.0,2.39183592796326,0.0,0.0,0.0,14.0625,1.90850913524628
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,8.31999969482422,56.0,0.426776707172394,1.0,5.0,7.03999996185303,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.3679056167603,0.0,0.0,842.059997558594,0.0,0.0,0.0,2.19089031219482,10.1785268783569,0.0,0.0,0.0,0.0,0.0,180.0,0.335410207509995,0.0,0.0,10.1363344192505,0.0,0.0,39.5826110839844,0.0,0.0,7.97686815261841,0.0,0.0,0.0,974.154479980469,0.0,35.3139381408691,0.0,6.64284229278564,356.0,0.0,0.0,42.5378799438477,0.0,4.66457080841064,0.0,0.0,0.0,35.5415649414062,0.381571412086487,3.33097386360168,0.0,0.0,1006.76617431641,32.2320251464844,0.0,3.74262523651123,2.44410824775696,0.0,0.0,0.0,1127.88452148438,4.80735492706299,0.0,0.0,0.0,1077.31469726562,0.0,0.0,0.0,0.0,950.176452636719,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,15.0,3.0,0.0,0.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.867984473705292,2.70865225791931,0.0,0.0,0.0,0.0,0.0,8.0,0.323851048946381,0.0,0.0,0.0,0.0,-0.247291162610054,0.0,10.8639612197876,0.0,0.179173097014427,0.0,0.926776707172394,0.0,0.0,6.6819806098938,1.43566012382507,0.0,-0.112907931208611,3.29203581809998,0.176776692271233,5.12132024765015,2.31066012382507,2.0,0.0,0.0,4.97582483291626,0.0,3.3409903049469,0.0,1.73299515247345,-0.0558276250958443,0.0,0.0,4.23374700546265,0.0,2.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,1.24371838569641,0.0,0.0,2.0,14.0,0.728553414344788
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,9.46745586395264,132.0,2.118647813797,0.0,1.0,6.26086950302124,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.44454526901245,0.0,0.200000002980232,0.0,1.81689918041229,0.0,0.0,0.0,16.5122680664062,0.0,0.0,2375.0400390625,0.0,0.0,0.0518340393900871,1.94124782085419,8.94314670562744,1.0,0.0,0.0,0.0936713963747025,0.0,538.0,0.223606795072556,5.0,0.0,7.67917585372925,0.0,0.211340844631195,28.268913269043,1.0,0.0,4.18027067184448,0.0,0.0,0.0,1784.17150878906,0.0559016987681389,28.5227279663086,0.0,2.80828523635864,1705.0,0.0,0.0,42.1005973815918,0.0,1.67344260215759,0.151374712586403,0.0,1.0,44.2630577087402,2.4500949382782,0.956637501716614,0.0,0.0,2045.17150878906,43.6504020690918,0.0,8.10866832733154,0.519754827022552,7.0,0.0,0.282404571771622,2818.32080078125,5.70043992996216,0.0,8.51844596862793,1.0,2852.98608398438,0.0,0.0,0.0,2.28942847251892,2658.35693359375,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,40.0,6.0,0.0,0.0,0.0,0.0,49.4099998474121,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.85377824306488,6.37440586090088,2.0,2.0,15.0729455947876,0.0,0.0,6.0,0.322954326868057,0.0,0.0,1.4898396730423,0.0,-0.165367648005486,0.0,19.4827632904053,0.0,-0.0327445641160011,0.0,3.02683663368225,0.0,0.0,12.1124105453491,4.82877683639526,0.0,0.110887348651886,2.01114583015442,0.288675129413605,11.911205291748,7.25403928756714,0.0,0.0,0.0,2.46924066543579,0.635670959949493,8.60481262207031,2.0,9.82612419128418,-0.0961226150393486,0.0,0.0,2.59573793411255,0.117851130664349,6.88243389129639,7.0,0.0,0.0,0.0,0.0,0.0,5.08890151977539,0.0,0.0,0.0,22.2908096313477,3.20279884338379
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,9.33333301544189,106.0,1.54020321369171,0.0,0.0,6.57439422607422,0.0,0.0,2.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.73671245574951,0.0,0.125,0.0,0.0,0.0,1.07456994056702,0.0,12.2241535186768,0.0,0.0,1059.06005859375,0.0,0.0,0.0555555559694767,0.465428918600082,6.50499582290649,0.0,0.0,0.0,0.0639632046222687,0.0,458.0,0.0,1.0,0.0,4.43130016326904,0.0,0.0,25.8178520202637,0.0,0.0,2.66047382354736,0.0,0.0,0.0,1154.24035644531,0.0,25.6572933197021,0.0,1.70881175994873,1221.0,0.0,0.0,35.0917282104492,0.0,1.01166152954102,0.16666667163372,0.0,0.0,31.6538467407227,0.0769230797886848,0.466844409704208,0.0,0.0,1284.85107421875,31.0374031066895,0.0,2.5582754611969,0.20211660861969,11.0,0.0,0.260110020637512,1644.35974121094,5.45943164825439,0.0,2.26892328262329,0.0,1527.96325683594,0.0,0.0,0.0,0.0,1334.82568359375,0.461538463830948,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,28.0,2.0,0.0,0.0,0.0,0.0,83.6399993896484,4.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.561480224132538,7.10457706451416,0.0,2.0,13.166036605835,0.0,0.0,1.0,0.545628249645233,0.0,0.0,0.0,0.0,-0.497649103403091,0.0,15.9493827819824,0.0,0.366854697465897,0.0,1.47839784622192,0.0,0.0,10.5628814697266,2.29958534240723,0.0,-0.153221637010574,0.624083042144775,0.0,9.36215782165527,3.61627101898193,2.0,0.0,0.0,0.76693993806839,0.0,6.84043979644775,0.0,4.28365278244019,0.0559629127383232,0.0,0.0,0.719523727893829,0.0,5.57426118850708,8.0,0.0,0.0,0.0,0.0,0.0,4.02635478973389,0.0,0.0,0.0,18.3402652740479,2.68086767196655
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,13.2366228103638,106.0,1.21033012866974,0.0,12.0,9.33333301544189,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,1.18558597564697,0.0,0.0,0.0,2.21305155754089,0.0,14.8610677719116,0.0,0.0,2812.06005859375,0.0555555559694767,0.0,0.0817654132843018,0.434377789497375,9.37305450439453,0.0,0.0,0.0,0.0768247172236443,0.0,669.0,0.0,0.0,0.0,6.68467664718628,0.0,0.0723477751016617,28.6468143463135,0.0,0.0,4.4690318107605,0.0,0.0,0.0962250456213951,1141.31848144531,0.0,26.6567363739014,0.0,2.88983988761902,1888.0,0.0,0.0,33.7595710754395,0.0,1.71282732486725,0.248005643486977,0.0,0.0,34.8611717224121,0.0,0.997945070266724,0.0,0.0,1210.48791503906,28.5377655029297,0.0,2.17354345321655,0.587372779846191,0.0,0.0,0.302175432443619,1412.19299316406,5.58496236801147,0.0,0.3462053835392,14.0,1283.88391113281,0.0,0.0,0.0,0.0,1117.74987792969,0.5,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.650904417037964,15.9496774673462,1.0,1.0,9.08999061584473,0.0,0.0,3.0,0.743053436279297,0.0,0.0,0.0,0.0,-0.245461076498032,0.0,17.7862453460693,0.0,-0.271552234888077,0.0,1.08861255645752,4.0,0.0,11.55774974823,2.53502583503723,0.0,0.193350970745087,0.792209148406982,0.0,9.35451412200928,3.32755064964294,2.0,0.0,0.0,0.89466255903244,0.310875236988068,7.17444276809692,1.0,3.77308320999146,-0.0558077432215214,0.0,0.0,0.784355700016022,0.0,4.915123462677,0.0,0.0,0.0,0.0,0.0,0.0,3.22343325614929,0.0,0.0,0.0,22.0416660308838,1.98290681838989
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,7.69526624679565,90.0,1.25327742099762,1.0,2.0,4.79500532150269,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.6243352890015,0.0,0.0,1179.07995605469,0.0,0.0,0.0144337564706802,1.25119972229004,8.54900932312012,0.0,0.0,0.0,0.0267812851816416,0.0,263.0,0.111803397536278,0.0,0.0,6.87244129180908,0.0,0.0223606806248426,34.1815376281738,0.0,0.0,4.94086647033691,0.0,0.0,0.0,1015.37396240234,0.0,34.3502769470215,0.0,2.33266687393188,714.0,0.0,0.0,43.5255737304688,0.0,1.20343482494354,0.0680413842201233,0.0,1.0,40.5818176269531,1.49018824100494,0.83614456653595,0.0,0.0,1133.75158691406,37.3143653869629,0.0,3.64281344413757,0.445198744535446,2.0,0.0,0.155437618494034,1499.4052734375,5.24792766571045,0.0,3.75565123558044,0.0,1531.06286621094,0.0,0.0,0.0,0.0,1379.46630859375,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,28.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.89745569229126,0.814325273036957,1.0,0.0,3.68766331672668,0.0,0.0,5.0,0.630293905735016,2.0,0.0,0.0,0.0,-0.594588577747345,0.0,14.4662551879883,0.0,0.608582198619843,0.0,1.75290930271149,0.0,0.0,8.97400569915771,3.41257619857788,0.0,-0.537240862846375,2.28161263465881,0.176776692271233,7.73685073852539,4.89655876159668,3.0,0.0,0.0,2.32910418510437,0.0833333358168602,6.28090620040894,0.0,4.87741279602051,0.347196072340012,0.0,0.0,1.64248430728912,0.0,4.54519605636597,1.0,0.0,0.0,0.0,0.0,0.0,2.89340496063232,0.0,0.0,0.0,17.0526313781738,2.20523023605347
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,10.0957336425781,110.0,1.79787456989288,0.0,1.0,5.5,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.47991371154785,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,13.4061155319214,0.0,0.0,1343.05004882812,0.0,0.0,0.0555555559694767,0.475062340497971,7.13197898864746,0.0,0.0,0.0,0.072648748755455,0.0,411.0,0.0,3.0,0.0,4.82536888122559,0.0,0.0889378562569618,26.4578647613525,0.0,0.0,3.31057119369507,0.0,0.0,0.0,1334.69348144531,0.0,26.7122039794922,0.0,2.13542151451111,1234.0,0.0,0.0,34.2655754089355,0.0,1.35917091369629,0.16666667163372,0.0,0.0,38.7602233886719,0.355689316987991,0.665517926216125,0.0,0.0,1515.681640625,37.5345993041992,0.0,4.28682947158813,0.344294875860214,10.0,0.0,0.249296993017197,1997.73583984375,5.52356195449829,0.0,4.02949333190918,0.0,2086.00805664062,0.0,0.0,0.0,0.0,1840.04382324219,0.454545468091965,0.0,0.0,0.0,0.0,0.57235711812973,0.0,0.0,0.0,0.0,34.0,3.0,0.0,0.0,0.0,0.0,57.1199989318848,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.866226971149445,10.1172294616699,1.0,2.0,15.3845834732056,0.0,0.0,2.0,0.578891754150391,0.0,0.0,0.0,0.0,-0.294385731220245,0.0,16.6564903259277,0.0,-0.0486200042068958,0.0,1.07690334320068,0.0,0.0,11.16823387146,2.97524309158325,0.0,0.0168191213160753,1.01732325553894,0.0,9.1456241607666,4.52046394348145,3.0,0.0,0.0,1.24769401550293,0.337673097848892,7.71204233169556,1.0,6.08625745773315,0.157876223325729,0.0,0.0,1.31916546821594,0.0,5.96514940261841,8.0,0.0,0.0,0.0,0.0,0.0,4.72638130187988,0.0,0.0,0.0,19.3263893127441,2.80187892913818
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.55555534362793,84.0,1.38643383979797,1.0,2.0,4.89795923233032,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.5853700637817,0.0,0.0,919.080017089844,0.0,0.0,0.0144337564706802,1.08899080753326,8.03929996490479,0.0,0.0,0.0,0.0219913199543953,0.0,246.0,0.111803397536278,0.0,0.0,6.29980134963989,0.0,0.0,33.596019744873,0.0,0.0,4.40957260131836,0.0,0.0,0.0,857.450866699219,0.0,33.5159034729004,0.0,1.98976969718933,624.0,0.0,0.0,41.8570594787598,0.0,1.13548028469086,0.0680413842201233,0.0,0.0,37.747444152832,0.82765132188797,0.719065248966217,0.0,0.0,950.493347167969,34.4238166809082,0.0,2.711505651474,0.464937120676041,1.0,0.0,0.144337564706802,1238.54113769531,5.16992521286011,0.0,2.74012207984924,1.0,1234.77587890625,0.0,0.0,0.0,0.0,1109.45446777344,0.444444447755814,0.0,0.0,0.0,0.0,1.85314404964447,0.0,0.0,0.0,0.0,25.0,4.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.843222796916962,0.766309440135956,3.0,0.0,4.24583578109741,0.0,0.0,3.0,0.703675091266632,2.0,0.0,0.0,0.0,-0.591143727302551,0.0,13.5960121154785,0.0,0.528901278972626,0.0,1.5391491651535,0.0,0.0,8.56332206726074,2.90192127227783,0.0,-0.573728740215302,1.9523332118988,0.176776692271233,7.22399759292603,4.04285860061646,4.0,0.0,0.0,1.91710007190704,0.0,5.762855052948,0.0,4.09754276275635,0.481390625238419,0.0,0.0,1.33725345134735,0.0,4.08243799209595,1.0,0.0,0.0,0.0,0.0,0.0,2.90325617790222,0.0,0.0,0.0,16.0555553436279,2.05535864830017
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,8.59171581268311,50.0,0.449384272098541,0.0,5.0,9.91735553741455,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.78542327880859,0.0,0.0,868.039978027344,0.0,0.0,0.0,0.357052594423294,4.67400217056274,0.0,0.0,0.0,0.0,0.0,182.0,0.0,0.0,0.0,3.16958594322205,0.0,0.0,15.2689142227173,0.0,0.0,1.44579076766968,0.0,0.0,0.0,523.710693359375,0.0,13.8272018432617,0.0,0.800631642341614,326.0,0.0,0.0,15.5458631515503,0.0,0.400243699550629,0.0,0.0,1.0,12.8269233703613,0.512992799282074,0.178874224424362,0.0,0.0,512.449829101562,11.5224494934082,0.0,3.59689259529114,0.109655700623989,0.0,0.0,0.0,528.439453125,4.70043992996216,0.0,0.57235711812973,2.0,451.86328125,0.0,0.0,0.0,0.0,403.141906738281,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,45.060001373291,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.698651790618896,3.38654565811157,0.0,1.0,1.85053586959839,0.0,0.0,4.0,0.393509566783905,0.0,0.0,0.0,0.0,-0.335675239562988,0.0,10.1044483184814,0.0,0.228386446833611,0.0,0.696923434734344,0.0,0.0,6.16390228271484,0.696923434734344,0.0,-0.133871123194695,0.281341820955276,0.0,4.92570400238037,0.637136876583099,1.0,0.0,0.0,0.219351127743721,0.0,2.77887463569641,0.0,0.594861328601837,0.0970382541418076,0.0,0.0,0.134424358606339,0.0,1.74230861663818,0.0,0.0,0.0,0.0,0.0,0.0,1.17099392414093,0.0,0.0,0.0,13.0,0.555325210094452
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,8.16326522827148,76.0,1.35029375553131,0.0,4.0,5.01760005950928,0.0,0.0,2.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.890898704528809,0.0,0.0,0.0,0.868474066257477,0.0,9.12686347961426,0.0,0.0,689.070007324219,0.0,0.0,0.0240562614053488,0.242897748947144,5.05559730529785,1.0,0.0,0.0,0.0326073467731476,0.0,233.0,0.0,0.0,0.0,3.16002416610718,0.0,0.0294329449534416,21.592321395874,0.0,0.0,1.95212042331696,0.0,0.0,0.0,775.865539550781,0.0,19.9338550567627,0.0,1.23621702194214,556.0,0.0,0.0,24.9300384521484,0.0,0.820564091205597,0.0680413842201233,0.0,0.0,26.5386943817139,0.0,0.435204148292542,0.0,0.0,862.949523925781,23.7087574005127,0.0,0.0,0.221346363425255,6.0,0.0,0.135508760809898,1093.81860351562,5.08746290206909,0.0,0.0,0.0,1106.29382324219,0.0,0.0,0.0,0.0,916.787536621094,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,95.8600006103516,3.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.902887105941772,6.00548505783081,0.0,0.0,8.56995296478271,0.0,0.0,4.0,0.452524721622467,0.0,0.0,0.0,0.0,-0.139201119542122,0.0,12.6733617782593,0.0,-0.201133251190186,0.0,0.833333313465118,0.0,0.0,8.1850700378418,1.93999695777893,0.0,0.185668662190437,0.482632219791412,0.0,6.62176561355591,2.45438528060913,1.0,0.0,0.0,0.582626938819885,0.25,4.98015975952148,2.0,3.31736469268799,-0.107257477939129,0.0,0.0,0.633457720279694,0.0,3.63474225997925,3.0,0.0,0.0,0.0,0.0,0.0,3.00026297569275,0.0,0.0,0.0,15.0588235855103,2.12685418128967
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.55999994277954,52.0,0.679283082485199,0.0,0.0,1.24099719524384,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.95313692092896,0.0,0.0,234.029998779297,0.0883883461356163,0.0,0.248425260186195,0.723287105560303,4.46010112762451,1.0,0.0,0.0,0.27322855591774,0.0,87.0,0.0,0.0,0.0,4.12341165542603,0.0,0.0510310381650925,22.6154937744141,0.0,0.0,2.80100440979004,0.0,0.0,0.0962250456213951,866.390319824219,0.0,16.3417263031006,0.0,2.28867197036743,108.0,0.0,0.0,29.0266227722168,0.0,1.49891066551208,0.315641134977341,0.0,0.0,18.011510848999,0.0,0.654291927814484,0.0,0.0,995.009033203125,11.1755409240723,0.0,0.0,0.352175980806351,6.0,0.0,0.398271471261978,1327.99682617188,4.32192802429199,0.0,0.0,0.0,900.668579101562,0.0,0.0,1.0,0.0,452.048797607422,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,79.9300003051758,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.888860642910004,3.96540641784668,0.0,0.0,5.24148273468018,0.0,0.0,0.0,0.0788777470588684,0.0,0.0,0.0,0.0,-0.0670983344316483,0.0,6.97469139099121,0.0,0.0322421565651894,0.0,0.622008442878723,1.0,0.0,4.86017322540283,1.23289024829865,0.0,-0.00359984207898378,1.08230459690094,0.0,4.38119268417358,2.06390786170959,0.0,0.0,0.0,1.64560723304749,0.0833333358168602,3.47673320770264,0.0,2.40370297431946,-0.000906560278963298,0.0,0.0,1.70644152164459,0.0,3.03493571281433,4.0,0.0,0.0,0.0,0.0,0.0,2.23297476768494,0.0,0.0,1.0,6.69421482086182,1.11094164848328
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,3.79985380172729,116.0,2.62153148651123,0.0,2.0,1.27999997138977,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,7.55952644348145,0.0,1.0,0.0,13.964129447937,0.0,0.0,387.100006103516,0.0729166641831398,1.0,0.559097230434418,2.58697009086609,8.01819896697998,0.0,0.0,0.0,2.00970911979675,0.0,233.0,0.324377715587616,0.0,0.0,8.38204193115234,0.0,2.7034707069397,73.7276840209961,4.0,0.0,8.65906715393066,0.0,0.0,0.0833333358168602,2393.1748046875,1.04105067253113,41.0438079833984,0.0,6.34332323074341,552.0,0.0,0.0,78.3642349243164,0.0,4.55907297134399,0.599595069885254,0.0,0.0,150.923797607422,0.0,3.02201986312866,0.0,0.0,3104.47412109375,116.366928100586,0.0,0.0,1.58294546604156,2.0,0.0,2.0660080909729,5348.9775390625,5.24792766571045,0.0,0.0,1.0,5719.56689453125,0.0,0.0,0.0,0.0,3216.63842773438,0.428571432828903,0.0,0.0,0.0,2.38110160827637,0.5,0.0,0.0,3.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.686444163322449,0.333333343267441,0.0,2.0,3.61440801620483,0.0,0.0,2.0,0.576154470443726,0.0,0.0,2.28942847251892,0.0,-0.269755870103836,0.0,14.2151784896851,0.0,0.220078513026237,0.0,2.68506097793579,2.0,0.0,8.68641090393066,8.81329822540283,6.0,-0.249364987015724,9.08245372772217,0.291666656732559,9.24059295654297,15.4800176620483,2.0,0.0,0.0,15.621696472168,2.39035105705261,9.30235195159912,1.0,25.0794887542725,-0.13114607334137,0.0,0.0,24.7674980163574,0.869608223438263,7.27009391784668,0.0,0.0,0.0,0.0,0.0,0.0,5.66476678848267,0.0,0.0,0.0,13.9591836929321,4.1942982673645
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,9.87128162384033,146.0,2.05632495880127,0.0,2.0,6.25,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.65250492095947,0.0,1.42381393909454,0.0,0.0,0.0,1.40261256694794,0.0,15.5755205154419,0.117851130664349,0.0,1548.10998535156,0.0481125228106976,0.0,0.0662677958607674,1.03127980232239,9.08284759521484,1.0,0.0,0.0,0.0951468199491501,0.0,642.0,0.0361295826733112,1.0,0.0,6.9802942276001,0.20412415266037,0.120112083852291,40.2145195007324,0.0,0.0,4.45881652832031,0.0,0.0,0.144337564706802,1861.99328613281,0.0104297120124102,42.0518951416016,0.0,2.91389632225037,2166.0,0.0,0.0,54.3676795959473,0.0,1.62744808197021,0.234708055853844,0.0,0.0,56.9344596862793,0.25,0.923826634883881,0.0,0.0,2162.95556640625,64.0801010131836,0.0,1.63700199127197,0.474924474954605,8.0,0.0,0.405420333147049,2965.01293945312,5.80735492706299,0.0,3.20187377929688,1.0,2982.59912109375,0.0,0.0,0.0,0.0,2940.3896484375,0.5,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,41.0,2.0,0.0,0.0,0.0,0.0,144.960006713867,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.676092743873596,4.62235593795776,1.0,2.0,12.0524072647095,0.0,0.0,4.0,0.937405407428741,2.0,0.0,0.0,0.0,-0.605405449867249,0.0,20.3111896514893,0.0,0.329416751861572,0.0,2.81438660621643,1.0,0.0,13.2420206069946,4.5581202507019,0.0,-0.195908635854721,1.5876008272171,0.20412415266037,12.8817749023438,7.99364805221558,2.0,0.0,0.0,2.12308406829834,0.428855359554291,9.37035274505615,3.0,10.3198261260986,-0.171052351593971,0.0,0.0,2.16368913650513,0.0833333358168602,8.04379558563232,5.0,0.0,0.0,0.0,0.0,0.0,5.36668014526367,0.0,0.0,0.0,22.6800003051758,3.72085690498352
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,9.08734703063965,120.0,2.48788237571716,1.0,5.0,5.25,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.08755731582642,0.0,0.0,0.0,0.0,1.0,0.689297556877136,0.0,16.3997764587402,0.0,0.0,2257.10009765625,0.0527046285569668,0.0,0.115565717220306,1.51140880584717,11.0057945251465,2.0,0.0,0.0,0.192579939961433,0.0,479.0,0.111803397536278,0.0,0.0,8.6869421005249,0.0,0.110842280089855,40.7304763793945,1.0,0.0,6.5478982925415,0.0,0.0,0.0962250456213951,1402.91235351562,0.0,41.3741683959961,0.0,5.16771030426025,1417.0,0.0,0.0,54.9052658081055,0.0,2.78211879730225,0.259679704904556,0.0,1.0,53.6489486694336,0.651808023452759,1.99843728542328,0.0,0.0,1628.02722167969,55.4028015136719,0.0,3.82593703269958,1.25908553600311,0.0,0.0,0.4231236577034,2281.82055664062,5.58496236801147,0.0,3.81720590591431,2.0,2251.8583984375,0.0,0.0,0.0,0.0,2099.09521484375,0.461538463830948,0.0,0.0,0.0,0.0,1.47470700740814,0.0,0.0,0.0,0.0,36.0,4.0,0.0,0.0,0.0,0.0,,0.0,0.333333343267441,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.786815822124481,1.69931519031525,1.0,1.0,6.61022710800171,0.0,0.0,10.0,0.847825825214386,0.0,0.0,0.0,0.0,-0.593276083469391,0.0,17.7422771453857,0.0,0.409922629594803,0.0,2.07172155380249,4.0,0.0,11.4191637039185,3.9933443069458,0.0,-0.496214866638184,2.61995220184326,0.176776692271233,10.2508754730225,6.89803838729858,4.0,0.0,0.0,4.07311487197876,0.27578341960907,7.88268327713013,1.0,8.11601543426514,0.368841022253036,0.0,0.0,4.07837963104248,0.0,7.01139497756958,0.0,0.0,0.0,0.0,0.0,0.0,4.58843755722046,0.0,0.0,0.0,20.3136005401611,3.51067733764648
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.61224508285522,50.0,0.31856843829155,0.0,0.0,6.25,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.5,0.0,8.55198383331299,0.0,0.0,493.049987792969,0.0,0.0,0.0,1.64897918701172,4.66511678695679,0.0,0.0,0.0,0.0,0.0,135.0,0.353553384542465,0.0,0.0,4.09999752044678,0.0,0.0,20.3966674804688,1.0,0.0,2.37295699119568,0.0,0.0,0.0,637.70361328125,0.0,16.0557765960693,0.0,0.442390441894531,233.0,0.0,0.0,21.5552196502686,0.0,0.196669667959213,0.0,0.0,0.0,16.3555641174316,1.37001347541809,0.120067939162254,0.0,0.0,651.527893066406,12.0512313842773,0.0,1.43721640110016,0.0668714940547943,0.0,0.0,0.0,762.169738769531,4.58496236801147,0.0,0.961124539375305,0.0,582.986389160156,0.0,0.0,0.0,2.14913988113403,389.864227294922,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,12.0,4.0,0.0,0.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.882331848144531,0.0,1.0,1.0,0.333333343267441,0.0,0.0,2.0,0.290997445583344,0.0,0.0,1.0,0.0,-0.213393092155457,0.0,9.61288452148438,0.0,0.0626395270228386,0.0,1.49578189849854,0.0,0.0,5.51516723632812,1.94990611076355,0.0,0.0446662381291389,1.82388865947723,0.25,4.92341566085815,1.55556845664978,1.0,0.0,0.0,1.03849744796753,0.0,3.20450711250305,0.0,0.837906002998352,-0.0251282285898924,0.0,0.0,0.300362586975098,0.0,1.30997800827026,0.0,0.0,0.0,0.0,0.0,0.0,0.719861328601837,0.0,0.0,1.0,12.0,0.615999102592468
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,4.59183692932129,92.0,1.39471399784088,0.0,1.0,2.55999994277954,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.25,0.0,1.35923540592194,0.0,0.0,0.0,11.1535177230835,0.0,0.0,953.070007324219,0.102062076330185,0.0,0.15416607260704,1.85454320907593,6.18499040603638,1.0,0.0,0.0,0.249434188008308,0.0,222.0,0.25,0.0,0.0,6.10947704315186,0.0,0.507212281227112,26.1166439056396,0.0,0.0,3.87813925743103,0.0,0.0,0.196418553590775,1264.86157226562,0.136930644512177,23.6932239532471,0.0,2.48185706138611,499.0,0.0,1.0,39.5535697937012,0.0,1.46216881275177,0.408030122518539,0.0,2.0,37.7505989074707,1.5,0.949123322963715,0.0,0.0,1500.99938964844,34.6328277587891,0.0,0.781589925289154,0.514373302459717,0.0,0.0,0.725299835205078,2182.4951171875,5.08746290206909,0.0,4.05589056015015,0.0,1793.2412109375,0.0,0.0,0.0,2.45915269851685,1524.88513183594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,25.0,4.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,1.20855021476746,0.0,0.0,0.0,0.0,1.0,0.971484005451202,0.0,1.0,3.0,1.70914804935455,0.0,0.0,5.0,0.409628808498383,0.0,0.0,0.16666667163372,0.0,-0.317817628383636,0.0,12.7925291061401,0.0,0.284503877162933,0.0,2.45199537277222,1.0,0.0,7.80354881286621,4.23862504959106,0.0,-0.255518347024918,2.73846316337585,0.288675129413605,8.26281833648682,6.03250598907471,0.0,0.0,0.0,2.89687371253967,0.767368495464325,6.1475887298584,1.0,7.43967914581299,0.0617328770458698,0.0,0.0,2.95561647415161,0.144337564706802,4.90226936340332,0.0,0.0,0.0,0.0,0.0,0.0,3.14830327033997,0.0,0.0,0.0,13.4320983886719,2.09258341789246
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,2.78045749664307,0.0,0.0,3.03999996185303,0.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.327326834201813,0.0,0.0,49.5814971923828,0.0,0.0,0.0,0.0,0.0,0.0,88.1253967285156,0.0,26.5859260559082,0.0,0.0,9.0,0.0,0.0,5.32340717315674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.4881134033203,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.2679405212402,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.2000007629395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.193335801362991,0.0,0.0,0.0,0.0,-0.145001843571663,0.0,3.5773503780365,0.0,0.0483339503407478,0.0,0.577350258827209,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,7.51300716400146,104.0,1.5655118227005,0.0,1.0,5.0,0.25,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.64039134979248,0.0,1.44224953651428,0.0,1.70639371871948,0.0,0.0,0.0,12.9665775299072,0.0,0.0,1344.06994628906,0.0,0.0,0.020833333954215,1.80359256267548,6.81359148025513,1.0,0.0,0.0,0.0394672341644764,0.0,279.0,0.25,1.0,0.0,6.10735082626343,0.0,0.303791433572769,25.1778411865234,0.0,0.0,3.35925102233887,0.0,0.0,0.0,1244.02990722656,0.0833333358168602,23.878604888916,0.0,1.82914900779724,860.0,0.0,1.0,35.206787109375,0.0,1.37451136112213,0.0555555559694767,0.0,0.0,37.5400085449219,2.01734018325806,0.86203408241272,0.0,0.0,1439.55334472656,40.3938865661621,0.0,3.86907005310059,0.395332753658295,5.0,0.0,0.131211519241333,2030.50219726562,5.39231729507446,0.0,6.42411088943481,2.0,2112.72265625,0.0,0.0,0.0,2.23528242111206,1962.6748046875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,33.0,5.0,0.0,0.0,0.0,0.0,80.3099975585938,4.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.797964692115784,0.814325273036957,0.0,0.0,6.73137187957764,0.0,0.0,5.0,0.174059242010117,0.0,0.0,0.987950623035431,0.0,-0.00600162800401449,0.0,16.3698787689209,0.0,-0.068744421005249,0.0,2.87395310401917,1.0,0.0,9.57360458374023,4.61527395248413,0.0,-0.0349917598068714,2.04905915260315,0.288675129413605,9.7630729675293,5.68533277511597,0.0,0.0,0.0,2.01285099983215,0.816289365291595,6.52206563949585,4.0,8.55862236022949,0.0696978643536568,0.0,0.0,2.40606212615967,0.144337564706802,4.64146614074707,2.0,0.0,0.0,0.0,0.0,0.0,4.10508346557617,0.0,0.0,0.0,19.0476188659668,3.448486328125
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,6.07438039779663,76.0,0.777895987033844,1.0,1.0,3.76923084259033,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.57235711812973,0.0,12.3805389404297,0.0,0.0,601.099975585938,0.079056940972805,0.0,0.120451420545578,2.52608823776245,9.28397274017334,1.0,0.0,0.0,0.159559890627861,0.0,220.0,0.335410207509995,0.0,0.0,10.0856027603149,0.0,0.0395284704864025,43.8515243530273,0.0,0.0,8.24663734436035,0.0,0.0,0.0962250456213951,1121.36865234375,0.0,40.168758392334,0.0,4.28214693069458,471.0,0.0,0.0,56.9230194091797,0.0,2.86309313774109,0.232307806611061,0.0,1.0,42.0769119262695,0.436790227890015,2.40738558769226,0.0,0.0,1267.97473144531,33.4333229064941,0.0,0.696238338947296,1.74768614768982,0.0,0.0,0.300349175930023,1659.59936523438,5.0,0.0,1.22054314613342,0.0,1393.51989746094,0.0,0.0,0.0,0.0,1041.43579101562,0.444444447755814,0.0,0.0,0.0,0.0,0.650697648525238,0.0,0.0,0.0,0.0,21.0,3.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.76536762714386,0.0,0.0,1.0,0.816496610641479,0.0,0.0,0.0,0.716129004955292,0.0,0.0,0.0,0.0,-0.558658480644226,0.0,12.1817979812622,0.0,0.404795527458191,0.0,1.53326976299286,1.0,0.0,7.54215383529663,3.23994326591492,0.0,-0.377963572740555,4.84628915786743,0.176776692271233,6.53948402404785,3.72170567512512,3.0,0.0,0.0,4.73431158065796,0.117851130664349,5.5490779876709,1.0,2.95650362968445,0.273106426000595,0.0,0.0,2.88943338394165,0.0,3.34803152084351,0.0,0.0,0.0,0.0,0.0,0.0,2.1934506893158,0.0,0.0,2.0,14.0625,1.46130645275116
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,4.13265323638916,50.0,0.336787670850754,0.0,0.0,2.21453285217285,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.6258978843689,0.0,0.0,374.029998779297,0.0,0.0,0.0240562614053488,0.210300281643867,3.25145387649536,0.0,0.0,0.0,0.0335307456552982,0.0,101.0,0.0,0.0,0.0,2.10788059234619,0.0,0.0196418557316065,12.9089260101318,0.0,0.0,1.44064462184906,0.0,0.0,0.0,510.352600097656,0.0,12.494553565979,0.0,0.8184415102005,154.0,0.0,0.0,15.660737991333,0.0,0.483134061098099,0.0680413842201233,0.0,0.0,16.214204788208,0.16666667163372,0.205387279391289,0.0,0.0,557.997375488281,10.7710237503052,0.0,1.66881787776947,0.0588427148759365,6.0,0.0,0.164266422390938,707.550170898438,4.45943164825439,0.0,1.91031968593597,0.0,633.414123535156,0.0,0.0,0.0,0.0,351.588073730469,0.5,1.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,14.0,2.0,0.0,0.0,0.0,0.0,44.4799995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.781935453414917,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.322332561016083,0.0,0.0,0.0,0.0,-0.169906988739967,0.0,8.26758480072021,0.0,-0.0237864553928375,0.0,0.606493055820465,0.0,0.0,5.27438688278198,1.51372230052948,0.0,-0.00238554505631328,0.428021252155304,0.0,4.23293828964233,1.93947446346283,2.0,0.0,0.0,0.453245371580124,0.117851130664349,3.57280492782593,0.0,2.29637384414673,0.0848810449242592,0.0,0.0,0.409003227949142,0.0,2.45243382453918,3.0,0.0,0.0,0.0,0.0,0.0,1.80933880805969,0.0,0.0,0.0,9.09090900421143,0.996030151844025
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.20000004768372,20.0,0.0,0.0,2.0,3.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,3.33320450782776,0.0,0.0,139.029998779297,0.0,0.0,0.0,0.129099443554878,1.707151055336,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.01897192001343,0.0,0.0,8.32340717315674,0.0,0.0,0.421498209238052,0.0,0.0,0.0,140.110855102539,0.0,5.99627590179443,0.0,0.0577350258827209,31.0,0.0,0.0,6.32836771011353,0.0,0.0,0.0,0.0,0.0,6.21312189102173,0.0,0.0,0.0,0.0,130.602203369141,1.77446901798248,0.0,0.0,0.0,0.0,0.0,0.0,119.19588470459,3.58496260643005,0.0,0.0,1.0,72.5615386962891,0.0,0.0,0.0,0.0,14.5547018051147,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,60.689998626709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.770256698131561,0.5,0.0,0.0,2.0,0.0,0.0,2.0,0.285273432731628,0.0,0.0,0.0,0.0,-0.0475455746054649,0.0,4.99156379699707,0.0,-0.142636716365814,0.0,0.288675129413605,1.0,0.0,2.80806040763855,0.577350258827209,0.0,0.0,0.115470051765442,0.0,1.92166829109192,0.288675129413605,0.0,0.0,0.0,0.0258198883384466,0.0,1.39384686946869,0.0,0.0,0.0475455746054649,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,4.48148155212402,64.0,0.93403172492981,0.0,0.0,2.47933888435364,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.83004570007324,0.0,0.0,373.010009765625,0.0,0.0,0.0598527938127518,0.355648905038834,4.54899740219116,0.0,0.0,0.0,0.0614234358072281,0.0,153.0,0.0,2.0,0.0,3.31280851364136,0.0,0.0277777779847383,20.7127532958984,0.0,0.0,2.166836977005,0.0,0.0,0.0,839.405395507812,0.0,15.9517374038696,0.0,1.48893344402313,246.0,0.0,0.0,21.9034748077393,0.0,0.984832167625427,0.185395404696465,0.0,0.0,19.9034748077393,0.0,0.444089740514755,0.0,0.0,944.616516113281,15.9034748077393,0.0,0.0,0.233293190598488,10.0,0.0,0.190371423959732,1209.32849121094,4.70043992996216,0.0,0.0,0.0,1067.81201171875,0.0,0.0,0.0,0.0,752.191955566406,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.727210640907288,12.5845041275024,0.0,0.0,11.6507186889648,0.0,0.0,0.0,0.0253396593034267,0.0,0.0,0.0,0.0,-0.00823045987635851,0.0,9.09601211547852,0.0,-0.00412112940102816,0.0,0.622008442878723,0.0,0.0,6.36017322540283,1.29197371006012,1.0,-0.000300812884233892,0.582054376602173,0.0,5.42994737625122,1.99603021144867,0.0,0.0,0.0,0.747986555099487,0.0833333358168602,4.29345321655273,0.0,2.63352584838867,-1.72765703609912e-05,0.0,0.0,0.831622838973999,0.0,3.51475310325623,9.0,0.0,0.0,0.0,0.0,0.0,2.78210639953613,0.0,0.0,0.0,9.55102062225342,1.44117164611816
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,2.72222232818604,42.0,0.0680413842201233,1.0,2.0,1.70414197444916,0.5,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.25813055038452,0.0,0.0,289.040008544922,0.0,0.0,0.0612372420728207,0.717130899429321,4.15748739242554,0.0,0.0,0.0,0.197474494576454,0.0,67.0,0.0,0.0,0.0,3.81346583366394,0.0,0.237170830368996,21.9754829406738,0.0,0.0,2.96736240386963,0.0,0.0,0.0,763.342895507812,0.0,15.0064668655396,0.0,1.64274454116821,84.0,0.0,0.0,24.8281326293945,0.0,1.30242133140564,0.0680413842201233,0.0,2.0,20.6834526062012,0.25,0.48155152797699,0.0,0.0,827.174255371094,6.11346435546875,0.0,1.68179285526276,0.0750000029802322,0.0,0.0,0.20412415266037,1028.15576171875,4.16992521286011,0.0,0.70710676908493,0.0,775.884399414062,0.0,0.0,0.0,0.0,266.856079101562,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.490951001644135,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.190474957227707,0.0,0.0,0.0,0.0,-0.196756392717361,0.0,6.85337114334106,0.0,0.204911604523659,0.0,0.760079681873322,0.0,0.0,4.19837713241577,1.47827804088593,0.0,-0.139732643961906,1.64162218570709,0.0,3.87279200553894,1.55802857875824,0.0,0.0,0.0,1.45725953578949,0.16666667163372,2.86036610603333,0.0,2.07593297958374,0.0392120629549026,0.0,0.0,2.01772618293762,0.0,1.81676292419434,0.0,0.0,0.0,0.0,0.0,0.0,1.33160018920898,0.0,0.0,1.0,7.11111116409302,0.504473328590393
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,13.9212312698364,164.0,3.40835618972778,0.0,0.0,8.56123638153076,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.4581613540649,0.0,0.0,0.0,0.0,0.0,0.650697648525238,0.0,18.1510906219482,0.0,0.0,2308.07006835938,0.0,0.0,0.087630569934845,0.953950762748718,10.348219871521,0.0,0.0,0.0,0.0678500458598137,0.0,941.0,0.0,2.0,0.0,7.60285806655884,0.0,0.144641861319542,39.4619522094727,2.0,0.0,4.87599515914917,0.0,0.0,0.0,1943.15148925781,0.0,38.6543998718262,0.0,3.37387704849243,3560.0,0.0,0.0,54.977783203125,0.0,2.0341055393219,0.268728733062744,0.0,0.0,55.2004165649414,0.5,1.02680778503418,0.0,0.0,2234.08203125,59.1391677856445,0.0,3.71375250816345,0.661011695861816,16.0,0.0,0.286244958639145,2992.16235351562,6.04439401626587,0.0,4.67043685913086,1.0,3115.00561523438,0.0,1.0,0.0,0.0,2985.16015625,0.5,0.0,0.0,0.0,0.0,0.400594353675842,0.0,0.0,0.0,0.0,49.0,2.0,0.0,0.0,0.0,0.0,68.5500030517578,5.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.870295226573944,17.0665702819824,1.0,1.0,27.529483795166,0.0,0.0,2.0,0.85607236623764,0.0,0.0,0.0,0.0,-0.534995079040527,0.0,23.7943172454834,0.0,0.110706396400928,0.0,2.20076751708984,4.0,0.0,15.8674125671387,4.16750335693359,0.0,0.0960428789258003,1.62817847728729,0.0,14.1454849243164,7.20991086959839,3.0,0.0,2.0,2.15611481666565,0.328567415475845,10.747706413269,1.0,8.89297485351562,-0.163972795009613,0.0,0.0,2.15424823760986,0.0,9.33768463134766,13.0,0.0,0.0,0.0,0.0,0.0,6.92393779754639,0.0,0.0,0.0,27.5853061676025,4.2248272895813
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,8.90909099578857,116.0,1.97881758213043,0.0,5.0,5.23497915267944,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.63399767875671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7845706939697,0.0,0.0,1610.0400390625,0.144337564706802,0.0,0.124402515590191,0.646476864814758,8.43790149688721,0.0,0.0,0.0,0.143401682376862,0.0,446.0,0.0,1.0,0.0,6.37643671035767,0.0,0.063900962471962,32.2071990966797,0.0,0.0,4.52580499649048,0.0,0.0,0.144337564706802,1568.93249511719,0.0,28.1147556304932,0.0,3.17376780509949,1237.0,0.0,0.0,39.2013206481934,0.0,1.91517984867096,0.268728733062744,0.0,1.0,36.3954162597656,0.0,1.04157376289368,0.0,0.0,1792.39013671875,33.9416809082031,0.0,0.0,0.609499275684357,11.0,0.0,0.321465760469437,2364.8056640625,5.52356195449829,0.0,0.0,5.0,2204.17333984375,0.0,0.0,0.0,0.0,2097.15576171875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,35.8300018310547,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.682839632034302,19.9065036773682,0.0,1.0,18.7114505767822,0.0,0.0,1.0,0.228339523077011,0.0,0.0,0.0,0.0,-0.20555467903614,0.0,16.0707035064697,0.0,0.16498389840126,0.0,1.23537516593933,1.0,0.0,11.2203464508057,2.61323666572571,1.0,-0.0706994757056236,1.20494639873505,0.0,9.78701305389404,3.92775464057922,0.0,0.0,0.0,1.55750012397766,0.164266422390938,7.90702104568481,0.0,5.35637760162354,-0.00650440948083997,0.0,0.0,1.7655074596405,0.0,6.34805154800415,9.0,0.0,0.0,0.0,0.0,0.0,4.84985828399658,0.0,0.0,0.0,17.8111991882324,2.9264874458313
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,9.24038028717041,156.0,2.57428812980652,0.0,1.0,5.43751811981201,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,8.04298305511475,0.0,0.0,0.0,3.97282028198242,0.0,0.5,0.0,17.1422424316406,0.512891709804535,0.0,1997.06005859375,0.407229274511337,0.0,0.550671100616455,1.81872248649597,9.66043758392334,0.0,0.0,0.16666667163372,0.586182355880737,0.0,719.0,0.180165395140648,4.0,0.0,8.30781841278076,0.547409534454346,0.374760419130325,42.767822265625,2.0,0.0,5.83561897277832,0.0,0.0,0.496193736791611,1846.8603515625,0.105062037706375,35.6933670043945,0.0,3.5653920173645,2490.0,0.0,1.0,55.925708770752,0.0,2.39987826347351,1.07641398906708,0.0,0.0,61.0287780761719,0.595275402069092,1.27447426319122,0.0,0.0,2190.77783203125,48.9697494506836,0.0,4.61173677444458,0.664167106151581,10.0,0.0,1.38176369667053,2904.3125,5.85798120498657,0.0,5.86913633346558,0.0,2876.21630859375,0.0,0.0,0.0,1.72840261459351,2563.14892578125,0.466666668653488,0.0,0.0,0.0,0.25,0.0,0.0,0.0,2.0,0.0,44.0,3.0,0.0,0.0,0.0,0.0,26.2999992370605,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.731927752494812,11.7522029876709,1.0,2.0,18.6765785217285,0.0,0.0,5.0,0.583863437175751,0.0,0.0,2.50240516662598,0.0,-0.341768890619278,0.0,21.3969764709473,0.0,0.0362757034599781,0.0,3.59247779846191,2.0,0.0,13.5307292938232,6.52909851074219,1.0,0.0457729212939739,3.09238886833191,0.455341815948486,13.6230974197388,7.91972541809082,1.0,0.0,3.0,3.23703503608704,1.13732385635376,10.4508361816406,1.0,10.0690298080444,0.0524527989327908,0.0,0.0,3.61398553848267,0.340206921100616,7.5930643081665,8.0,0.0,0.0,0.0,0.0,0.0,5.90348052978516,0.0,0.0,0.0,23.6586894989014,3.8605170249939
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,4.47258996963501,78.0,1.60719788074493,0.0,0.0,2.24000000953674,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.03056669235229,0.0,0.5,0.0,0.0,0.0,0.0,0.0,8.87986373901367,0.0,0.0,231.050003051758,0.0,0.0,0.0394672341644764,0.600024223327637,4.82013893127441,0.0,0.0,0.0,0.0965886190533638,0.0,169.0,0.0,2.0,0.0,3.79642915725708,0.0,0.0849360674619675,32.3344345092773,0.0,0.0,2.50419282913208,2.0,0.0,0.0,996.351318359375,0.0,20.9000301361084,0.0,1.75336956977844,334.0,0.0,0.0,32.7441596984863,0.0,1.15106785297394,0.12359693646431,0.0,0.0,36.2423324584961,0.0,0.612984657287598,0.0,0.0,1171.00769042969,37.762939453125,0.0,0.0,0.373950779438019,6.0,0.0,0.321635603904724,1645.43774414062,4.90689039230347,0.0,0.0,0.0,1624.51525878906,0.0,0.0,0.0,0.0,1187.94128417969,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,50.189998626709,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.875244200229645,2.40685200691223,2.0,1.0,10.3580589294434,0.0,0.0,0.0,0.339297860860825,1.0,0.0,0.0,0.0,-0.13661926984787,0.0,10.9996356964111,0.0,-0.00148902332875878,0.0,1.27157127857208,0.0,0.0,7.09222412109375,2.62310361862183,2.0,-0.165257200598717,1.02386450767517,0.0,6.71815967559814,4.58098888397217,0.0,0.0,0.0,1.37711954116821,0.303080826997757,5.21746969223022,1.0,6.3558669090271,0.219339579343796,0.0,0.0,1.59996509552002,0.0,4.60364437103271,4.0,0.0,0.0,0.0,0.0,0.0,3.54362607002258,0.0,0.0,0.0,11.484375,2.18626070022583
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,5.55765581130981,78.0,0.797337174415588,1.0,0.0,3.49519896507263,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.3475112915039,0.0,0.0,336.079986572266,0.0,0.0,0.020833333954215,1.4627867937088,7.66249656677246,0.0,0.0,0.0,0.0793735086917877,0.0,194.0,0.111803397536278,0.0,0.0,6.97092723846436,0.0,0.145718693733215,53.2398338317871,0.0,0.0,5.08245897293091,0.0,0.0,0.0,1016.98089599609,0.0,36.0421905517578,0.0,2.40399289131165,434.0,0.0,0.0,50.1037330627441,0.0,1.7229015827179,0.0555555559694767,0.0,0.0,57.1789360046387,0.25,0.954301357269287,0.0,0.0,1153.85168457031,49.269718170166,0.0,0.730296730995178,0.489313811063766,6.0,0.0,0.205950379371643,1558.91845703125,5.0,0.0,1.48600459098816,0.0,1490.85278320312,0.0,0.0,0.0,0.0,1102.97241210938,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.0,0.0,69.5899963378906,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.766210317611694,0.333333343267441,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.504551112651825,0.0,0.0,0.0,0.0,-0.385308176279068,0.0,12.3449354171753,0.0,0.310848027467728,0.0,1.80055010318756,0.0,0.0,7.4148325920105,3.75468635559082,3.0,-0.241101905703545,2.77381730079651,0.176776692271233,6.88522672653198,4.28588771820068,3.0,0.0,0.0,2.73961186408997,0.284517794847488,5.65634155273438,0.0,5.41668701171875,-0.0259905904531479,0.0,0.0,3.03362774848938,0.0,3.40952301025391,2.0,0.0,0.0,0.0,0.0,0.0,2.6831591129303,0.0,0.0,0.0,14.0625,1.53990840911865
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,6.18549346923828,96.0,0.970915198326111,0.0,0.0,4.79500532150269,0.5,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.5,0.0,0.471404522657394,0.0,0.0,0.0,13.2579307556152,0.0,0.0,682.090026855469,0.0,0.0,0.0277777779847383,2.69251680374146,7.40593099594116,0.0,0.0,0.0,0.0402003787457943,0.0,239.0,0.326488703489304,1.0,0.0,7.9176812171936,0.0,0.411673933267593,50.4519729614258,0.0,0.0,4.49834871292114,0.0,0.0,0.0,1790.22680664062,0.046603474766016,37.1067924499512,0.0,3.18651390075684,664.0,0.0,0.0,77.688591003418,0.0,2.41595697402954,0.0833333358168602,0.0,2.0,52.1278686523438,0.595275402069092,1.37274444103241,0.0,0.0,2063.91381835938,61.1453018188477,0.0,2.86494064331055,0.431366205215454,5.0,0.0,0.131445854902267,2894.41381835938,5.24792766571045,0.0,1.56827390193939,0.0,2880.67236328125,0.0,0.0,0.0,0.536342144012451,2615.27783203125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,3.0,0.0,0.0,0.0,0.0,74.3000030517578,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.792407631874084,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,1.0,0.416964501142502,0.0,0.0,0.894427180290222,0.0,-0.359250247478485,0.0,14.8449354171753,0.0,0.250029951334,0.0,3.33321189880371,0.0,0.0,8.53752899169922,4.77382040023804,2.0,0.0220525972545147,2.97250461578369,0.520220041275024,9.36729717254639,5.46258783340454,0.0,0.0,1.0,3.92145895957947,0.934867918491364,5.90552663803101,2.0,8.59252643585205,-0.319171071052551,0.0,0.0,5.52895736694336,0.234708055853844,3.81332755088806,4.0,0.0,0.0,0.0,0.0,0.0,3.52311825752258,0.0,0.0,1.0,17.0526313781738,1.87506985664368
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,4.296875,58.0,0.833333313465118,0.0,0.0,2.25,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.77350282669067,0.0,0.0,397.0,0.0,0.0,0.0641500279307365,0.16666667163372,4.07136726379395,0.0,0.0,0.0,0.0320750139653683,0.0,140.0,0.0,2.0,0.0,2.73205089569092,0.0,0.0277777779847383,12.0,0.0,0.0,1.88091146945953,0.0,0.0,0.0,707.348266601562,0.0,13.0,0.0,1.26120591163635,198.0,0.0,0.0,16.0,0.0,0.829344630241394,0.20412415266037,0.0,0.0,14.0,0.0,0.320750147104263,0.0,0.0,789.162780761719,10.0,0.0,0.0,0.185185179114342,10.0,0.0,0.117851130664349,987.413391113281,4.58496236801147,0.0,0.0,0.0,853.910400390625,0.0,0.0,0.0,0.0,564.817626953125,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.726038634777069,15.6903028488159,0.0,0.0,9.49020576477051,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.22576808929443,0.0,0.0,0.0,0.333333343267441,0.0,0.0,5.96632671356201,0.942809045314789,0.0,0.0,0.38490018248558,0.0,4.7961802482605,1.5,0.0,0.0,0.0,0.5,0.0833333358168602,3.96632647514343,0.0,1.88561809062958,0.0,0.0,0.0,0.513200223445892,0.0,3.21114253997803,10.0,0.0,0.0,0.0,0.0,0.0,2.55807828903198,0.0,0.0,0.0,8.59171581268311,1.17851126194
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,5.78000020980835,100.0,1.21674132347107,0.0,0.0,3.19113564491272,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.86291837692261,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.6832818984985,0.0,0.0,334.070007324219,0.0,0.0,0.0486111119389534,1.2711638212204,7.31895685195923,0.0,0.0,0.0,0.144516557455063,0.0,294.0,0.0361295826733112,0.0,0.0,6.39008474349976,0.0,0.344117164611816,57.5277061462402,0.0,0.0,4.74743032455444,0.0,0.0,0.0,1811.25793457031,0.022472906857729,36.2593193054199,0.0,3.12286019325256,672.0,0.0,0.0,54.3958778381348,0.0,2.29146075248718,0.138888895511627,0.0,0.0,71.5430374145508,0.0,1.36948323249817,0.0,0.0,2128.53686523438,63.2122230529785,0.0,0.0,0.630745947360992,12.0,0.0,0.319444447755814,3058.81372070312,5.24792766571045,0.0,0.0,0.0,3100.12768554688,0.0,0.0,0.0,0.0,2486.38891601562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,42.5200004577637,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.538249254226685,4.67853116989136,0.0,0.0,12.8784227371216,0.0,0.0,0.0,0.269040733575821,0.0,0.0,0.0,0.0,-0.0588252022862434,0.0,14.2067422866821,0.0,-0.0105730900540948,0.0,2.16865420341492,0.0,0.0,8.81940460205078,4.73345041275024,4.0,-0.0523757971823215,2.61526226997375,0.16666667163372,8.78791236877441,6.60638332366943,0.0,0.0,0.0,3.14166283607483,0.814938127994537,7.05129194259644,2.0,9.3353271484375,-0.0357447862625122,0.0,0.0,4.27630472183228,0.151374712586403,5.19205951690674,6.0,0.0,0.0,0.0,0.0,0.0,4.00021934509277,0.0,0.0,0.0,15.3900003433228,2.62926650047302
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,1.63265311717987,26.0,0.0,0.0,1.0,0.979591846466064,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20710682868958,0.0,0.0,114.040000915527,0.0441941730678082,0.0,0.0220970865339041,0.0625,1.70710682868958,3.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,7.43995237350464,0.0,1.31037068367004,0.566941738128662,0.0,0.0,0.144337564706802,212.850067138672,0.0,7.19091415405273,0.0,0.309359222650528,26.0,0.0,0.0,8.77232265472412,0.0,0.0441941730678082,0.144337564706802,0.0,0.0,2.52617335319519,0.0,0.0,0.0,0.0,221.123748779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,248.555191040039,3.58496260643005,0.0,0.0,0.0,56.8419914245605,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,59.939998626709,0.0,1.88988161087036,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.610322535037994,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.143685355782509,0.0,0.0,0.0,0.0,-0.117957346141338,0.0,4.40577745437622,0.0,0.0580769814550877,0.0,0.288675129413605,0.0,0.0,2.8938467502594,0.40824830532074,0.0,-0.0119623141363263,0.0754441767930984,0.0,2.38962864875793,0.433012694120407,0.0,0.0,0.0,0.0662912577390671,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,4.16666650772095,0.0
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,9.62975788116455,118.0,1.69267928600311,0.0,1.0,5.25,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.93769073486328,0.0,0.200000002980232,0.0,0.0,0.0,0.63245552778244,0.0,14.5752172470093,0.0,0.0,1752.0400390625,0.0,0.0,0.0561312772333622,0.768739402294159,7.95386600494385,0.0,0.0,0.0,0.081551268696785,0.0,393.0,0.0,3.0,0.0,5.86566495895386,0.0,0.153112486004829,26.6833953857422,0.0,0.0,4.0768575668335,0.0,0.0,0.0,1609.12536621094,0.0,26.8269233703613,0.0,2.85160541534424,1272.0,0.0,0.0,37.1551361083984,0.0,1.75979053974152,0.170103460550308,0.0,1.0,41.9304084777832,1.1555141210556,0.862528026103973,0.0,0.0,1857.9052734375,42.9856605529785,0.0,5.97701930999756,0.442169219255447,9.0,0.0,0.24753525853157,2543.49389648438,5.58496236801147,0.0,8.3903112411499,2.0,2769.869140625,0.0,0.0,0.0,0.0,2663.30249023438,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,4.0,0.0,0.0,0.0,0.0,46.6100006103516,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.780230820178986,9.75809478759766,2.0,2.0,15.8459873199463,0.0,0.0,3.0,0.47928249835968,0.0,0.0,0.0,0.0,-0.287081509828568,0.0,17.6898708343506,0.0,0.0442177765071392,0.0,1.56160545349121,1.0,0.0,11.4515962600708,3.85157823562622,0.0,0.105088397860527,1.55912888050079,0.0,10.0018424987793,6.32007503509521,1.0,0.0,0.0,2.27691268920898,0.472972095012665,8.31307792663574,2.0,9.33304405212402,-0.207697778940201,0.0,0.0,2.77243638038635,0.0,6.57124948501587,8.0,0.0,0.0,0.0,0.0,0.0,4.93246650695801,0.0,0.0,0.0,20.3136005401611,2.80748152732849
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,7.05078125,108.0,1.81222486495972,0.0,1.0,4.48753452301025,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,1.07456994056702,0.0,0.0,0.0,14.1458425521851,0.0,0.0,1605.05004882812,0.0,0.0,0.0753762871026993,1.81046080589294,8.16397380828857,0.0,0.0,0.0,0.0980376005172729,0.0,328.0,0.223606795072556,0.0,0.0,7.26056241989136,0.0,0.152476251125336,28.9821853637695,1.0,0.0,3.91461849212646,0.0,0.0,0.0,1690.65942382812,0.0,27.0011444091797,0.0,3.3371479511261,896.0,0.0,0.0,41.3305969238281,0.0,2.27676701545715,0.157617628574371,0.0,2.0,41.669361114502,2.58640933036804,1.34954237937927,0.0,0.0,1966.28369140625,52.1485710144043,0.0,4.09751462936401,0.770153105258942,6.0,0.0,0.217914864420891,2764.02197265625,5.39231729507446,0.0,5.34176588058472,1.0,2840.16064453125,0.0,0.0,0.0,2.62652778625488,2676.76123046875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.0,5.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,1.0,0.810596764087677,6.94562911987305,0.0,2.0,6.86852598190308,0.0,0.0,5.0,0.344526380300522,0.0,0.0,0.863054394721985,0.0,-0.317677438259125,0.0,15.6209554672241,0.0,0.348924964666367,0.0,2.66697072982788,1.0,0.0,9.79351234436035,3.36804533004761,0.0,-0.321390956640244,1.69068372249603,0.353553384542465,9.84464263916016,6.18960809707642,0.0,0.0,0.0,3.02158188819885,0.377425491809845,6.59728097915649,1.0,8.21323013305664,0.138178169727325,0.0,0.0,3.72413420677185,0.0,5.98008966445923,5.0,0.0,0.0,0.0,0.0,0.0,4.33900594711304,0.0,0.0,1.0,17.3553714752197,3.03930711746216
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,8.22684288024902,80.0,0.34145912528038,0.0,2.0,5.26748991012573,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.16666667163372,0.0,0.0,1.0,1.85314404964447,0.0,12.2077178955078,0.0,0.0,990.080017089844,0.0,0.0,0.0,0.583911240100861,6.15796089172363,0.0,0.0,0.0,0.0,0.0,236.0,0.0186432246118784,0.0,0.0,4.08172750473022,0.0,0.106562986969948,35.5955009460449,0.0,0.0,3.01976370811462,0.0,0.0,0.0,817.845947265625,0.0,30.5196666717529,0.0,1.50707244873047,636.0,0.0,0.0,38.3351058959961,0.0,0.703836143016815,0.0,0.0,1.0,44.899040222168,1.59392082691193,0.260260671377182,0.0,0.0,885.219299316406,40.577320098877,0.0,2.53247833251953,0.0721140950918198,2.0,0.0,0.0,1123.98132324219,5.16992521286011,0.0,4.07289791107178,0.0,1202.4013671875,0.0,0.0,0.0,0.0,1037.49133300781,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,27.0,5.0,0.0,0.0,0.0,0.0,74.879997253418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.724463045597076,0.5,1.0,3.0,2.0800838470459,0.0,0.0,5.0,0.790020704269409,0.0,0.0,0.0,0.0,-0.699491560459137,0.0,14.3449354171753,0.0,0.554194211959839,0.0,1.71404576301575,0.0,0.0,8.3458833694458,4.03797245025635,1.0,-0.275440156459808,1.36288523674011,0.176776692271233,6.99398469924927,5.15534400939941,3.0,0.0,0.0,1.47910904884338,0.343418926000595,6.04111909866333,2.0,5.29368352890015,0.0548286810517311,0.0,0.0,1.45696127414703,0.0,3.48164176940918,0.0,0.0,0.0,0.0,0.0,0.0,1.70899748802185,0.0,0.0,0.0,18.0,0.845798909664154
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,62.0,0.481853455305099,,0.0,2.72108840942383,0.25,,,1.0,0.0,0.0,,0.0,0.0,,,0.0,1.65096366405487,,1.44224953651428,0.0,0.0,,0.0,,6.75947093963623,0.0,0.0,205.059997558594,0.0,,0.0240562614053488,0.357958495616913,3.41554427146912,,,0.0,0.0455728359520435,,123.0,0.0,1.0,0.0,2.48500919342041,0.0,0.0604486875236034,16.8178520202637,0.0,0.0,1.60023438930511,0.0,,0.0,520.869018554688,0.0,15.5462341308594,0.0,0.908044517040253,240.0,,0.0,21.5420475006104,,0.545857548713684,0.0680413842201233,,,21.4876613616943,0.0,0.23871710896492,0.0,0.0,590.211669921875,18.0132789611816,0.0,1.14471423625946,0.0595029816031456,5.0,,0.146608799695969,780.119567871094,4.70043992996216,,1.5,0.0,712.9287109375,,,,0.0,442.694610595703,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,18.0,1.0,,0.0,,,68.2799987792969,3.0,0.0,,,0.0,,,0.0,,,0.547506332397461,1.65096366405487,0.0,0.0,5.85380077362061,,,1.0,0.115718580782413,,,0.0,,0.00488941185176373,,10.0080718994141,,-0.00726375402882695,0.0,1.20511829853058,0.0,,6.01974439620972,2.49942326545715,,-0.00685753207653761,0.642356038093567,0.0,5.70230436325073,3.04623436927795,,,,0.643627762794495,0.398974478244781,4.09772968292236,,3.673011302948,-0.0708917006850243,,,0.635187149047852,0.0,2.92551803588867,3.0,,0.0,,,0.0,2.08057975769043,,,,11.0769233703613,1.45856332778931
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,5.17479181289673,96.0,1.28520858287811,0.0,0.0,2.65927982330322,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.78929138183594,0.0,0.25,0.0,1.83548891544342,0.0,0.816496610641479,0.0,10.9562530517578,0.0,0.0,478.059997558594,0.0228217728435993,0.0,0.0900989770889282,1.01448941230774,5.80018472671509,0.0,0.0,0.0,0.161493748426437,0.0,232.0,0.0589255653321743,0.0,0.0,4.82022571563721,0.0,0.0951062366366386,36.1089019775391,1.0,0.0,3.0411159992218,0.0,0.0,0.0680413842201233,1218.90148925781,0.0107582872733474,24.7303981781006,0.0,2.11012005805969,559.0,0.0,0.0,41.0687408447266,0.0,1.15123641490936,0.359561771154404,0.0,1.0,42.2349891662598,0.333333343267441,0.687051653862,0.0,0.0,1439.32897949219,46.5964393615723,1.0,1.89521038532257,0.300581455230713,7.0,0.0,0.773125171661377,2083.60327148438,5.16992521286011,0.0,2.28830480575562,0.0,1987.9072265625,0.0,0.0,0.0,1.41421353816986,1607.66259765625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.905476570129395,1.79389321804047,2.0,2.0,8.26637077331543,0.0,0.0,1.0,0.511789619922638,0.0,0.0,1.27788615226746,0.0,-0.339242994785309,0.0,13.4996356964111,0.0,0.205278247594833,0.0,2.06008291244507,0.0,0.0,8.37002754211426,4.36548757553101,2.0,-0.179456248879433,1.50785207748413,0.144337564706802,8.23254680633545,7.37328433990479,1.0,0.0,0.0,2.03949403762817,0.508714139461517,6.6889796257019,2.0,9.29910278320312,0.167134791612625,0.0,0.0,2.04670238494873,0.0833333358168602,5.67758846282959,3.0,0.0,0.0,0.0,0.0,0.0,3.71452355384827,0.0,0.0,0.0,14.4099721908569,2.57059955596924
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,5.77777767181396,64.0,0.625942349433899,0.0,0.0,2.99432897567749,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.96540641784668,0.0,0.200000002980232,0.0,0.0,0.0,1.26491105556488,0.0,7.9423942565918,0.0,0.0,394.040008544922,0.0,0.0,0.0277777779847383,0.227670907974243,3.96034336090088,0.0,0.0,0.0,0.0277777779847383,0.0,148.0,0.0,2.0,0.0,2.52874708175659,0.0,0.0448895953595638,17.0978755950928,0.0,0.0,1.73768270015717,0.0,0.0,0.0,651.363159179688,0.0,15.9925518035889,0.0,1.05902874469757,295.0,0.0,0.0,20.8773059844971,0.0,0.636608183383942,0.0833333358168602,0.0,0.0,23.3209190368652,0.142857149243355,0.255171269178391,0.0,0.0,729.574279785156,21.9851036071777,0.0,1.61641240119934,0.105044350028038,4.0,0.0,0.0962250456213951,945.051940917969,4.80735492706299,0.0,2.41710042953491,0.0,945.112548828125,0.0,0.0,0.0,0.0,727.098876953125,0.428571432828903,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,52.5999984741211,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.55915629863739,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.562051951885223,0.0,0.0,0.0,0.0,-0.391043871641159,0.0,10.5520420074463,0.0,0.231138527393341,0.0,0.743570029735565,0.0,0.0,6.70190715789795,2.08355402946472,0.0,-0.0625985562801361,0.529799103736877,0.0,5.38323068618774,3.09615325927734,2.0,0.0,0.0,0.661310255527496,0.248005643486977,4.62456274032593,2.0,4.18144035339355,-0.306934177875519,0.0,0.0,0.67640632390976,0.0,3.2067391872406,4.0,0.0,0.0,0.0,0.0,0.0,2.44273996353149,0.0,0.0,0.0,12.0714282989502,1.28027105331421
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,6.95749998092651,132.0,2.07975745201111,0.0,5.0,3.48559665679932,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,8.0873851776123,0.0,0.57235711812973,0.0,2.51193714141846,0.0,0.944940805435181,0.0,14.8477916717529,0.512891709804535,0.0,2049.05004882812,0.435180127620697,0.0,0.656768620014191,1.77415037155151,8.64708709716797,0.0,0.0,0.16666667163372,0.746890723705292,0.0,489.0,0.16666667163372,3.0,0.0,7.86386108398438,0.547409534454346,0.28924697637558,27.4578647613525,2.0,0.0,5.32120132446289,0.0,0.0,0.560343742370605,1557.65991210938,0.0962250456213951,28.1590156555176,0.0,3.65830731391907,1415.0,0.0,1.0,41.0956039428711,0.0,2.60080742835999,1.28804743289948,0.0,1.0,42.4799346923828,1.62865054607391,1.26147377490997,0.0,0.0,1870.37451171875,41.3605308532715,0.0,3.21778392791748,0.640010058879852,1.0,0.0,1.81203305721283,2529.75952148438,5.58496236801147,0.0,6.70091533660889,4.0,2348.41088867188,0.0,0.0,0.0,2.0,1987.71032714844,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,4.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.715419352054596,4.20253658294678,3.0,6.0,12.2891416549683,0.0,0.0,4.0,0.584840416908264,0.0,0.0,1.01982450485229,0.0,-0.402944058179855,0.0,17.6459007263184,0.0,0.391086637973785,0.0,2.5618588924408,2.0,0.0,11.2469244003296,5.07075834274292,0.0,-0.524561107158661,2.71335363388062,0.16666667163372,11.1320810317993,8.04023265838623,1.0,0.0,0.0,3.20906567573547,0.651942789554596,8.84245777130127,3.0,10.8286571502686,0.385595083236694,0.0,0.0,3.76379776000977,0.136082768440247,7.35265398025513,0.0,0.0,0.0,0.0,0.0,0.0,5.57721090316772,0.0,0.0,0.0,18.7810649871826,3.40310382843018
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,10.6875,88.0,1.24196720123291,,6.0,6.54934597015381,0.0,,,0.857142865657806,0.0,0.0,,0.0,0.0,0.0,,0.0,3.96540641784668,,0.200000002980232,0.0,0.0,,1.26491105556488,,12.1850347518921,0.0,0.0,1384.0400390625,0.0,,0.0277777779847383,0.227670907974243,7.13541078567505,0.0,,0.0,0.0277777779847383,,370.0,0.0,2.0,0.0,4.52452898025513,0.0,0.0448895953595638,23.0978755950928,0.0,0.0,2.82898664474487,0.0,,0.0,1005.46380615234,0.0,21.9925518035889,0.0,1.61302578449249,912.0,,0.0,27.5414905548096,,0.969862282276154,0.0833333358168602,,0.0,29.9851036071777,0.0769230797886848,0.51934140920639,0.0,0.0,1093.39733886719,31.3134708404541,0.0,3.55308365821838,0.285608470439911,4.0,,0.0962250456213951,1343.42150878906,5.32192802429199,,1.24957597255707,4.0,1391.48449707031,,0.0,,0.0,1276.85510253906,0.461538463830948,0.0,,,0.0,0.200000002980232,0.0,,0.0,0.0,26.0,2.0,,0.0,,,52.5999984741211,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.671923458576202,10.3424243927002,2.0,2.0,11.9466505050659,,,4.0,0.545336365699768,0.0,0.0,0.0,,-0.363818198442459,,14.7946825027466,,0.193818584084511,0.0,0.743570029735565,0.0,,9.70190715789795,1.94548285007477,,-0.032525472342968,0.505391359329224,0.0,7.55829763412476,3.09814167022705,,,,0.659422278404236,0.248005643486977,5.86270046234131,,4.37448453903198,-0.324566423892975,,,0.714704036712646,0.0,4.46201848983765,4.0,,0.0,,,0.0,3.31807971000671,,,,18.0499992370605,2.07509207725525
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.23966932296753,40.0,0.235702261328697,,0.0,2.0,0.0,,,0.666666686534882,0.0,0.0,,0.0,0.0,,,0.0,1.0,,0.0,0.0,0.0,,0.0,,5.96410179138184,0.0,0.0,369.0,0.0,,0.0320750139653683,0.38490018248558,3.35405921936035,0.0,,0.0,0.0185185186564922,,69.0,0.0,1.0,0.0,2.56538414955139,0.0,0.0962250456213951,9.0,1.0,0.0,1.46623921394348,0.0,,0.0,469.146789550781,0.0,9.0,0.0,0.837939083576202,88.0,,0.0,11.0,,0.478822350502014,0.102062076330185,,,9.0,0.5,0.165337100625038,0.0,0.0,497.826446533203,5.0,0.0,2.68246150016785,0.0740740746259689,5.0,,0.0589255653321743,589.866333007812,4.16992521286011,,2.82842707633972,0.0,456.686920166016,,,,0.0,221.348648071289,0.400000005960464,0.0,,,0.0,0.0,0.0,,0.0,0.0,9.0,2.0,,0.0,,,0.0,1.0,0.0,,,0.0,,,0.0,,,0.846303284168243,6.08364343643188,0.0,0.0,4.74510288238525,,,2.0,0.00105927919503301,,,0.0,,-0.000127162595163099,,6.69023466110229,,-0.000321628234814852,0.0,0.5,1.0,,4.30453062057495,1.04044008255005,,-7.63912903494202e-05,0.636894524097443,0.0,3.6421070098877,1.05473780632019,,,,0.51089733839035,0.16666667163372,2.59263896942139,,1.04044008255005,-4.38154120274703e-06,,,0.42459636926651,0.0,1.80083346366882,5.0,,0.0,,,0.0,1.25044357776642,,,,7.11111116409302,0.451184451580048
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,8.39273357391357,116.0,2.10454869270325,1.0,3.0,4.15879011154175,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.67623996734619,0.0,0.25,0.0,0.0,1.0,0.666666686534882,0.0,16.0133018493652,0.0,0.0,1175.08996582031,0.0279508493840694,0.0,0.0990118458867073,2.71467137336731,11.7314939498901,0.0,0.0,0.0,0.149724587798119,0.0,370.0,0.335410207509995,2.0,0.0,11.2075834274292,0.0,0.129439666867256,52.0765380859375,0.0,0.0,9.11801624298096,0.0,0.0,0.0641500279307365,1765.87768554688,0.0,46.0888442993164,0.0,8.16128063201904,1137.0,0.0,0.0,64.5331802368164,0.0,5.38505029678345,0.339392274618149,0.0,1.0,70.0726699829102,0.16666667163372,3.0725269317627,0.0,0.0,2082.0078125,77.1226654052734,0.0,2.38097977638245,1.9056715965271,4.0,0.0,0.61687445640564,2937.23388671875,5.52356195449829,0.0,1.4485410451889,0.0,3078.14526367188,0.0,0.0,0.0,0.0,2891.2958984375,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,38.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.696223318576813,4.79883480072021,2.0,2.0,10.4794273376465,0.0,0.0,6.0,0.660801112651825,0.0,0.0,0.0,0.0,-0.436413943767548,0.0,17.0351696014404,0.0,0.348392695188522,0.0,1.8616201877594,1.0,0.0,10.9696741104126,4.20811891555786,1.0,-0.323000848293304,4.62140369415283,0.176776692271233,9.59086227416992,7.82165241241455,2.0,0.0,0.0,8.11710739135742,0.396546006202698,7.97059869766235,2.0,10.2687397003174,0.0578402876853943,0.0,0.0,9.18538093566895,0.0,7.12392711639404,4.0,0.0,0.0,0.0,0.0,0.0,5.01232719421387,0.0,0.0,1.0,19.3263893127441,3.20632028579712
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.3950617313385,60.0,0.222222223877907,,0.0,1.5625,0.0,,,0.25,0.0,0.0,,0.0,0.0,,,0.0,9.12546539306641,,0.0,0.0,0.0,,0.0,,9.11668109893799,0.0,0.0,37.060001373291,0.0,,0.015625,0.764585077762604,4.55834054946899,,,0.0,0.0955731347203255,,102.0,0.0,0.0,0.0,3.80834031105042,0.0,0.384815126657486,51.3382377624512,0.0,0.0,3.44343066215515,0.0,,0.0,991.575927734375,0.0,22.0907783508301,0.0,1.72171533107758,174.0,,0.0,38.1815567016602,,0.860857665538788,0.0370370373129845,,,77.8965454101562,0.0,0.383553832769394,0.0,0.0,1146.26867675781,58.8057632446289,0.0,0.0,0.0962037816643715,6.0,,0.222222223877907,1599.27185058594,4.58496236801147,,0.0,0.0,1551.85754394531,,,,0.0,752.326538085938,0.200000002980232,0.0,,,0.0,0.0,0.0,,0.0,0.0,21.0,0.0,,,,,20.2299995422363,6.0,0.0,,,0.0,,,0.0,,,0.395747035741806,0.0,0.0,0.0,0.0,,,0.0,0.226349651813507,,,0.0,,-0.00179769203532487,,9.46410179138184,,-0.111216224730015,0.0,1.15470051765442,0.0,,5.46410179138184,3.64273452758789,,-0.0553342513740063,2.30384564399719,0.0,5.154700756073,4.97606754302979,,,,2.87501883506775,0.666666686534882,4.97606754302979,,7.01965713500977,-4.31625630881172e-06,,,3.63859963417053,0.0,2.87293410301208,0.0,,0.0,,,,1.65868926048279,,,,10.0833330154419,0.829344630241394
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,12.3984375,116.0,2.07538032531738,0.0,7.0,8.04432106018066,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.30178546905518,0.0,0.0,0.0,0.0,0.0,0.5,0.0,15.9834108352661,0.0,0.0,1801.06005859375,0.0,0.0,0.0465087704360485,0.446607679128647,10.0000715255737,0.0,0.0,0.0,0.0455132834613323,0.0,644.0,0.0,1.0,0.0,7.13174057006836,0.0,0.0318100564181805,41.1094207763672,0.0,0.0,4.68397998809814,0.0,0.0,0.0,1626.1875,0.0,32.9799423217773,0.0,3.18412828445435,1822.0,0.0,0.0,45.446174621582,0.0,2.14270162582397,0.170103460550308,0.0,0.0,42.7784309387207,0.0,1.32538497447968,0.0,0.0,1790.07751464844,44.2700233459473,0.0,1.97805309295654,0.808563590049744,8.0,0.0,0.214363172650337,2224.16064453125,5.64385604858398,0.0,0.434940010309219,6.0,2254.20166015625,0.0,0.0,0.0,0.0,2111.78051757812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.632677853107452,15.3729782104492,1.0,1.0,13.3140439987183,0.0,0.0,2.0,0.371731102466583,2.0,0.0,0.0,0.0,-0.22589910030365,0.0,17.9075660705566,0.0,0.0709676966071129,0.0,1.04676640033722,0.0,0.0,12.2027082443237,2.0790114402771,1.0,-0.0253239423036575,0.696404218673706,0.0,9.99111843109131,3.39598774909973,1.0,0.0,0.0,0.911740660667419,0.136082768440247,7.56434059143066,1.0,4.77781057357788,0.0204473026096821,0.0,0.0,1.05323600769043,0.0,6.06066131591797,6.0,0.0,0.0,0.0,0.0,0.0,4.75929832458496,0.0,0.0,1.0,21.3017749786377,3.21978902816772
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,7.85204076766968,98.0,1.69774210453033,0.0,2.0,4.02337455749512,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.50879764556885,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,12.2967262268066,0.0,0.0,1384.03002929688,0.0,0.0,0.0518340393900871,0.496786832809448,7.10161924362183,0.0,0.0,0.0,0.0675251036882401,0.0,327.0,0.0,2.0,0.0,4.74789190292358,0.0,0.0889354944229126,21.9089260101318,0.0,0.0,3.47625875473022,2.0,0.0,0.0,1244.41906738281,0.0,22.4948310852051,0.0,2.33170771598816,832.0,0.0,0.0,30.7124824523926,0.0,1.35410368442535,0.151374712586403,0.0,1.0,34.4866714477539,0.646330416202545,0.606803238391876,0.0,0.0,1415.408203125,29.8229217529297,0.0,4.75412082672119,0.360864609479904,8.0,0.0,0.251375645399094,1886.74060058594,5.32192802429199,0.0,3.60365414619446,1.0,1945.18884277344,0.0,0.0,0.0,0.0,1607.04577636719,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,3.0,0.0,0.0,0.0,0.0,29.5400009155273,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.684250235557556,9.66308879852295,1.0,1.0,14.1664810180664,0.0,0.0,5.0,0.351166874170303,0.0,0.0,0.0,0.0,-0.18556934595108,0.0,14.5351696014404,0.0,-0.0768917500972748,0.0,1.06423509120941,1.0,0.0,9.66823387145996,3.0638473033905,0.0,0.173260554671288,1.15595817565918,0.0,8.04805374145508,4.69571876525879,1.0,0.0,0.0,1.55945336818695,0.368390560150146,7.08762788772583,1.0,6.01356649398804,-0.0799171626567841,0.0,0.0,1.59715485572815,0.0,5.5533618927002,7.0,0.0,0.0,0.0,0.0,0.0,3.96349763870239,0.0,0.0,0.0,16.3718814849854,2.37198972702026
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,10.6837606430054,136.0,2.87758421897888,0.0,4.0,5.75778532028198,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.64349460601807,0.0,0.0,0.0,0.0,0.0,0.458566069602966,0.0,16.1613292694092,0.0,0.0,1899.06005859375,0.0,0.0,0.0974775850772858,0.710176825523376,9.06597995758057,0.0,0.0,0.0,0.0998776853084564,0.0,523.0,0.0,3.0,0.0,6.50876235961914,0.0,0.0883537232875824,38.1706161499023,0.0,0.0,4.69231748580933,0.0,0.0,0.0,1862.4814453125,0.0,33.7749366760254,0.0,3.0910267829895,1836.0,0.0,0.0,46.2801399230957,0.0,2.1231734752655,0.253436774015427,0.0,1.0,49.722240447998,0.200000002980232,1.13411295413971,0.0,0.0,2163.16943359375,44.6050262451172,0.0,3.42771625518799,0.695627570152283,11.0,0.0,0.325880169868469,2951.74438476562,5.75488758087158,0.0,2.85837030410767,0.0,3135.26538085938,0.0,0.0,0.0,0.0,2883.888671875,0.5,0.0,0.0,0.0,0.0,0.434126824140549,0.0,0.0,0.0,0.0,42.0,2.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.859184503555298,15.5708599090576,1.0,2.0,23.84543800354,0.0,0.0,4.0,0.711455285549164,0.0,0.0,0.0,0.0,-0.409012377262115,0.0,19.2254047393799,0.0,-0.0707837417721748,0.0,1.49379348754883,0.0,0.0,13.1177234649658,3.75809693336487,1.0,0.278423577547073,1.4532151222229,0.0,11.2046709060669,5.59574365615845,3.0,0.0,0.0,1.782719373703,0.337267220020294,9.59919834136963,1.0,7.62748765945435,-0.245933249592781,0.0,0.0,1.9645448923111,0.0,7.59811925888062,7.0,0.0,0.0,0.0,0.0,0.0,6.24378967285156,0.0,0.0,0.0,21.7027339935303,3.96862125396729
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,8.32320022583008,88.0,1.07599794864655,0.0,3.0,4.23140478134155,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.88359355926514,0.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,12.8283252716064,0.0,0.0,1339.0400390625,0.0,0.0,0.0240562614053488,0.613974988460541,7.05207300186157,0.0,0.0,0.0,0.0518248938024044,0.0,231.0,0.0,2.0,0.0,4.90519046783447,0.0,0.135511517524719,28.6216793060303,0.0,0.0,3.4034059047699,0.0,0.0,0.0,1295.8232421875,0.0,22.446569442749,0.0,2.44951915740967,656.0,0.0,0.0,29.0003128051758,0.0,1.62706816196442,0.0680413842201233,0.0,1.0,37.5887413024902,1.05623698234558,0.77486264705658,0.0,0.0,1475.65734863281,39.3945808410645,0.0,5.685631275177,0.346379935741425,4.0,0.0,0.155437618494034,1995.96520996094,5.24792766571045,0.0,6.07466793060303,2.0,2248.52416992188,0.0,0.0,0.0,0.0,2160.61840820312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,4.0,0.0,0.0,0.0,0.0,29.5400009155273,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.719186186790466,4.37048530578613,1.0,1.0,11.2832078933716,0.0,0.0,5.0,0.434747338294983,0.0,0.0,0.0,0.0,-0.221941351890564,0.0,14.4138488769531,0.0,-0.0808344781398773,0.0,1.09599566459656,1.0,0.0,9.061279296875,2.84527063369751,1.0,0.173467963933945,1.34450352191925,0.0,7.38270711898804,5.04876184463501,1.0,0.0,0.0,2.09784436225891,0.328294843435287,6.10669851303101,1.0,7.59963750839233,-0.14359675347805,0.0,0.0,2.8262927532196,0.0,4.96095943450928,3.0,0.0,0.0,0.0,0.0,0.0,3.70714950561523,0.0,0.0,0.0,17.0526313781738,2.11238074302673
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.48148155212402,60.0,0.0,0.0,0.0,4.15224933624268,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.5,0.0,11.5772085189819,0.0,0.0,205.089996337891,0.0,0.0,0.0,3.33353495597839,5.68663454055786,0.0,0.0,0.0,0.0,0.0,114.0,0.747574687004089,0.0,0.0,6.61643362045288,0.0,1.32844984531403,123.689979553223,0.0,0.0,4.15257549285889,0.0,0.0,0.0,793.076232910156,0.584445416927338,37.9461097717285,0.0,1.05312252044678,248.0,0.0,0.0,95.7728805541992,0.0,0.728197395801544,0.0,0.0,0.0,131.981796264648,0.25,0.27329483628273,0.0,0.0,858.232055664062,65.9625015258789,0.0,0.0,0.0,0.0,0.0,0.0,1088.31823730469,4.70043992996216,0.0,0.5,0.0,851.012023925781,0.0,0.0,0.0,0.400000005960464,579.505065917969,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,1.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.832916975021362,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.739598512649536,0.0,0.0,0.0,0.0,-0.663879036903381,0.0,10.6986703872681,0.0,0.540416538715363,0.0,2.49692630767822,1.0,0.0,5.74914741516113,3.93712306022644,2.0,-0.281187504529953,5.41833448410034,0.465451836585999,5.98896408081055,3.31286859512329,3.0,0.0,0.0,3.47051763534546,0.61237245798111,3.98449015617371,1.0,3.70475006103516,-0.161739096045494,0.0,0.0,3.11068367958069,0.20412415266037,1.58406031131744,0.0,0.0,0.0,0.0,0.0,0.0,1.17221164703369,0.0,0.0,0.0,13.0,0.433012694120407
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,10.0799999237061,152.0,2.62241744995117,0.0,0.0,5.82579278945923,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,9.42908191680908,0.0,0.0,0.0,2.6482093334198,0.0,0.534522473812103,0.0,17.2459125518799,0.512891709804535,0.0,1589.06994628906,0.407229274511337,0.0,0.576754927635193,1.84618031978607,9.64611625671387,0.0,0.0,0.16666667163372,0.640931010246277,0.0,703.0,0.16666667163372,1.0,0.0,8.33999919891357,0.547409534454346,0.225947737693787,48.6109466552734,2.0,0.0,5.13575649261475,0.0,0.0,0.496193736791611,1826.70385742188,0.0962250456213951,37.3119049072266,0.0,3.31092739105225,2425.0,0.0,1.0,58.3771896362305,0.0,2.31452298164368,1.1016058921814,0.0,0.0,52.5467910766602,0.5,1.10724103450775,0.0,0.0,2142.56469726562,55.7862701416016,0.0,2.40250897407532,0.525345504283905,12.0,0.0,1.40459990501404,2762.05981445312,5.85798120498657,0.0,3.86244177818298,1.0,2703.07104492188,0.0,1.0,0.0,2.0,2595.4443359375,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,42.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.767951786518097,10.2044124603271,2.0,2.0,19.6294040679932,0.0,0.0,2.0,0.631684482097626,0.0,0.0,1.39207708835602,0.0,-0.288121998310089,0.0,21.1814346313477,0.0,-0.061634935438633,0.0,2.70853662490845,3.0,0.0,13.7344188690186,4.8864049911499,2.0,0.16561795771122,2.49684023857117,0.16666667163372,13.0147409439087,7.09278106689453,2.0,0.0,1.0,2.70376133918762,0.483302026987076,9.94031429290771,1.0,9.59420013427734,-0.136566579341888,0.0,0.0,3.17473649978638,0.136082768440247,7.96026802062988,8.0,0.0,0.0,0.0,0.0,0.0,6.40257167816162,0.0,0.0,0.0,23.6586894989014,3.88840484619141
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,7.05078125,108.0,1.65272998809814,0.0,1.0,4.05000019073486,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.05824279785156,0.0,0.696238338947296,0.0,0.0,0.0,0.0,0.0,12.8896455764771,0.0,0.0,805.080017089844,0.0353553406894207,0.0,0.0882791131734848,0.995753526687622,6.92212057113647,0.0,0.0,0.0,0.145135462284088,0.0,333.0,0.0,0.0,0.0,5.62123441696167,0.0,0.0752226859331131,39.8288803100586,0.0,0.0,3.12200856208801,0.0,0.0,0.0785674229264259,1388.92944335938,0.0,28.2292327880859,0.0,2.39520812034607,915.0,0.0,0.0,44.6234588623047,0.0,1.28845059871674,0.315898060798645,0.0,2.0,44.5125389099121,0.5,0.822535634040833,0.0,0.0,1622.19384765625,56.1704788208008,0.0,1.06365919113159,0.364492654800415,6.0,0.0,0.603152692317963,2274.90991210938,5.39231729507446,0.0,2.97564768791199,1.0,2192.85986328125,0.0,0.0,0.0,0.0,2039.75610351562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,1.0,0.947393000125885,1.98270320892334,1.0,3.0,9.84980869293213,0.0,0.0,3.0,0.574943542480469,0.0,0.0,0.0,0.0,-0.414250105619431,0.0,15.7316865921021,0.0,0.399855703115463,0.0,2.06331372261047,1.0,0.0,9.79060173034668,3.65136551856995,2.0,-0.441376090049744,1.27205157279968,0.0,9.59767055511475,6.79193878173828,0.0,0.0,0.0,1.86974239349365,0.37306547164917,6.91688203811646,2.0,8.59389019012451,0.21503446996212,0.0,0.0,1.92393565177917,0.0,6.49101209640503,3.0,0.0,0.0,0.0,0.0,0.0,4.12562656402588,0.0,0.0,0.0,17.3553714752197,3.07228994369507
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,7.69526624679565,90.0,1.26112627983093,1.0,2.0,5.47919130325317,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.7544717788696,0.0,0.0,1258.06994628906,0.0,0.0,0.0144337564706802,1.44108521938324,8.89717674255371,0.0,0.0,0.0,0.0286596473306417,0.0,266.0,0.111803397536278,0.0,0.0,7.16955280303955,0.0,0.0577350258827209,33.8215484619141,1.0,0.0,4.55974721908569,0.0,0.0,0.0,1001.29431152344,0.0,33.8517189025879,0.0,3.38412761688232,720.0,0.0,0.0,43.4697799682617,0.0,1.54264938831329,0.0680413842201233,0.0,0.0,41.4071273803711,1.54871988296509,0.986797273159027,0.0,0.0,1111.78576660156,41.7638168334961,0.0,3.25366878509521,0.517177760601044,2.0,0.0,0.155437618494034,1464.86462402344,5.24792766571045,0.0,5.53954696655273,0.0,1459.27624511719,0.0,0.0,0.0,0.0,1386.63256835938,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,26.0,5.0,0.0,0.0,0.0,0.0,95.370002746582,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735402762889862,0.646330416202545,2.0,0.0,3.08086538314819,0.0,0.0,7.0,0.543546617031097,2.0,0.0,0.0,0.0,-0.45906063914299,0.0,14.4662551879883,0.0,0.413914769887924,0.0,1.91957592964172,1.0,0.0,8.8979959487915,3.01612949371338,0.0,-0.362432897090912,1.90711963176727,0.176776692271233,8.19718456268311,4.7674298286438,3.0,0.0,0.0,2.66581845283508,0.16666667163372,5.50829362869263,0.0,5.52602338790894,0.218080326914787,0.0,0.0,2.37209272384644,0.0,4.7468409538269,1.0,0.0,0.0,0.0,0.0,0.0,3.09187316894531,0.0,0.0,0.0,17.0526313781738,2.04244256019592
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.77777767181396,64.0,0.594861328601837,1.0,2.0,3.96000003814697,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,11.0003433227539,0.0,0.0,659.039978027344,0.0,0.0,0.0320750139653683,3.39741611480713,9.00868606567383,0.0,0.0,0.0,0.039283711463213,0.0,170.0,0.580947518348694,0.0,0.0,10.2958879470825,0.0,0.0,32.6803894042969,0.0,0.0,8.20757389068604,0.0,0.0,0.0,1015.64862060547,0.0,31.7858638763428,0.0,5.65989065170288,316.0,0.0,0.0,41.3203964233398,0.0,3.38220000267029,0.102062076330185,0.0,0.0,34.0891990661621,0.200000002980232,1.82041966915131,0.0,0.0,1125.796875,27.1707897186279,0.0,3.10698246955872,1.00565886497498,6.0,0.0,0.0721687823534012,1407.27368164062,4.80735492706299,0.0,0.447213590145111,0.0,1269.15893554688,0.0,0.0,0.0,0.0,1019.22009277344,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,76.4300003051758,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.797505617141724,7.15874099731445,0.0,0.0,3.44160127639771,0.0,0.0,4.0,0.152647241950035,0.0,0.0,0.0,0.0,-0.0835908800363541,0.0,10.4413108825684,0.0,0.0125428251922131,0.0,1.13090085983276,0.0,0.0,6.69961881637573,1.93680453300476,0.0,-0.0109102427959442,5.49251508712769,0.176776692271233,5.62237358093262,2.85430860519409,1.0,0.0,0.0,7.34266519546509,0.0,4.21332597732544,0.0,2.7887110710144,0.00173615640960634,0.0,0.0,6.21160078048706,0.0,3.11491703987122,5.0,0.0,0.0,0.0,0.0,0.0,2.0809338092804,0.0,0.0,1.0,12.0714282989502,0.985598564147949
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,6.07438039779663,78.0,0.992761492729187,0.0,2.0,3.49519896507263,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,0.0,0.25,0.0,9.82838535308838,0.0,0.0,660.039978027344,0.0,0.0,0.0945750176906586,0.379690766334534,6.05270099639893,0.0,0.0,0.0,0.10809437930584,0.0,238.0,0.0,0.0,0.0,4.45836496353149,0.0,0.0931186228990555,24.036678314209,0.0,0.0,3.29184412956238,0.0,0.0,0.0,1093.02758789062,0.0,21.6682167053223,0.0,2.21097350120544,459.0,0.0,0.0,29.3897457122803,0.0,1.46519470214844,0.185395404696465,0.0,0.0,31.3908805847168,0.0,0.568450570106506,0.0,0.0,1227.20629882812,21.8246440887451,0.0,1.25351905822754,0.28918269276619,2.0,0.0,0.203614637255669,1574.22058105469,5.0,0.0,1.70914804935455,6.0,1459.92895507812,0.0,0.0,0.0,0.0,1111.70959472656,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,6.45515155792236,1.0,3.0,8.00344467163086,0.0,0.0,3.0,0.322891980409622,0.0,0.0,0.0,0.0,-0.164527058601379,0.0,11.3804693222046,0.0,-0.0672471523284912,0.0,0.811611413955688,0.0,0.0,7.7708568572998,1.87561523914337,0.0,0.0325915552675724,0.943548083305359,0.0,6.64261770248413,2.97497844696045,1.0,0.0,0.0,1.20997631549835,0.19245009124279,5.33859014511108,0.0,3.57279539108276,0.109154462814331,0.0,0.0,1.28226053714752,0.0,4.31372308731079,5.0,0.0,0.0,0.0,0.0,0.0,3.08332085609436,0.0,0.0,1.0,12.4567470550537,1.59447717666626
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,7.78799343109131,144.0,3.99460816383362,0.0,7.0,3.80580282211304,0.685006737709045,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,10.7566661834717,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,14.9495706558228,0.129099443554878,0.0,2159.07006835938,0.0,0.0,0.215902388095856,0.959818780422211,9.3375186920166,0.0,0.0,0.288675129413605,0.357806622982025,0.0,558.0,0.0,1.0,0.0,7.38068819046021,0.16666667163372,0.193468108773232,30.9054145812988,1.0,0.0,5.49305438995361,0.0,0.0,0.0,1812.80004882812,0.0,32.0737266540527,0.0,3.94646501541138,1601.0,0.0,0.0,45.2606315612793,0.0,2.84948754310608,0.375888139009476,0.0,3.0,53.0220603942871,0.0,1.86750531196594,0.0,0.0,2209.5986328125,52.8895721435547,0.0,2.00016760826111,1.21023750305176,6.0,0.0,0.775881409645081,3108.82080078125,5.70043992996216,0.0,0.897316217422485,3.0,3467.37353515625,0.0,0.0,0.0,0.0,3099.75439453125,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.79376345872879,10.8488063812256,1.0,2.0,20.277099609375,0.0,0.0,7.0,0.659746408462524,0.0,0.0,0.0,0.0,-0.242021694779396,0.0,18.4219207763672,0.0,-0.129058614373207,0.0,1.97935700416565,2.0,0.0,12.4904022216797,4.92870712280273,0.0,-0.146106049418449,2.15444278717041,0.0,11.6332807540894,7.74906301498413,0.0,0.0,1.0,2.86790466308594,0.63663649559021,9.78349113464355,2.0,11.5133409500122,0.288331657648087,0.0,0.0,3.53887033462524,0.0,8.14951515197754,2.0,0.0,0.0,0.0,0.0,0.0,6.77823734283447,0.0,0.0,0.0,19.3222351074219,5.23650789260864
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,3.86776852607727,76.0,1.87205219268799,0.0,10.0,1.64828300476074,0.333333343267441,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.96549510955811,0.0,0.0,1114.02001953125,0.0,0.0,0.136803403496742,0.381720691919327,6.16923141479492,0.0,0.0,0.0,0.205669313669205,0.0,170.0,0.0,0.0,0.0,4.78169775009155,0.0,0.104056939482689,14.7199764251709,0.0,0.0,3.91961240768433,0.0,0.0,0.0,1050.43823242188,0.0,16.9971122741699,0.0,3.16491675376892,271.0,0.0,0.0,23.3294811248779,0.0,2.56391787528992,0.222222223877907,0.0,2.0,23.0247287750244,0.0,1.51187324523926,0.0,0.0,1243.03466796875,16.6647415161133,0.0,0.0,1.03820252418518,2.0,0.0,0.371211022138596,1743.30078125,4.80735492706299,0.0,0.0,6.0,1684.17346191406,0.0,0.0,0.0,0.0,1126.13073730469,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.732963860034943,14.8473701477051,0.0,2.0,8.50282955169678,0.0,0.0,4.0,0.162430375814438,0.0,0.0,0.0,0.0,-0.0821050181984901,0.0,9.38046932220459,0.0,-0.0609587766230106,0.0,0.605498850345612,0.0,0.0,6.94948959350586,1.82649207115173,0.0,0.0812335163354874,1.10406935214996,0.0,5.99413299560547,3.26907587051392,0.0,0.0,0.0,1.87841093540192,0.191638320684433,5.39393424987793,0.0,4.82355833053589,-0.0232678279280663,0.0,0.0,2.6114501953125,0.0,4.74499130249023,0.0,0.0,0.0,0.0,0.0,0.0,4.10802173614502,0.0,0.0,0.0,9.2421875,2.5777428150177
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,7.71349859237671,112.0,1.9277560710907,0.0,0.0,4.30839014053345,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.91424512863159,0.0,0.333333343267441,0.0,3.14734530448914,0.0,0.816496610641479,0.0,15.3877849578857,0.0,0.0,1059.05004882812,0.0,0.0,0.0555555559694767,1.32889437675476,8.3789529800415,0.0,0.0,0.0,0.136886715888977,0.0,337.0,0.0279508493840694,2.0,0.0,7.00961065292358,0.0,0.145252838730812,110.83959197998,1.0,0.0,4.21947526931763,0.0,0.0,0.0,1688.42395019531,0.0232923738658428,35.6337203979492,0.0,2.61257028579712,993.0,0.0,0.0,58.7098159790039,0.0,1.94318199157715,0.16666667163372,0.0,0.0,63.1484680175781,0.5,1.28193199634552,0.0,0.0,1951.64965820312,51.2867317199707,0.0,2.46885371208191,0.651617705821991,10.0,0.0,0.25,2718.20922851562,5.45943164825439,0.0,2.92173647880554,1.0,2865.59838867188,0.0,0.0,0.0,0.5,2612.85302734375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,2.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.688962519168854,8.69190216064453,1.0,1.0,15.5898456573486,0.0,0.0,2.0,0.402813315391541,0.0,0.0,3.26598644256592,0.0,-0.179166406393051,0.0,16.3280620574951,0.0,-0.100788466632366,0.0,2.07462286949158,1.0,0.0,10.335259437561,4.58840990066528,0.0,0.129028648138046,1.93664383888245,0.0962250456213951,9.81021308898926,6.98256731033325,1.0,0.0,0.0,2.17081260681152,0.733301997184753,7.67780923843384,1.0,9.56938934326172,0.0135192386806011,0.0,0.0,2.56192755699158,0.164266422390938,5.86328792572021,8.0,0.0,0.0,0.0,0.0,0.0,4.49943161010742,0.0,0.0,0.0,18.3402652740479,3.01444935798645
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.47750854492188,60.0,0.343443363904953,0.0,0.0,5.48096895217896,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.16666667163372,0.0,0.0,1.0,2.42946577072144,0.0,8.69799613952637,0.0,0.0,494.070007324219,0.0,0.0,0.0,0.348629206418991,4.01046085357666,0.0,0.0,0.0,0.0,0.0,159.0,0.0186432246118784,0.0,0.0,2.63429951667786,0.0,0.0,24.2972278594971,0.0,0.0,1.57733941078186,0.0,0.0,0.0,395.755310058594,0.0,24.7335586547852,0.0,0.75281822681427,332.0,0.0,0.0,28.4861698150635,0.0,0.340150713920593,0.0,0.0,0.0,24.47487449646,1.06486093997955,0.0879847630858421,0.0,0.0,409.79345703125,20.7845134735107,0.0,1.14297616481781,0.0461396239697933,2.0,0.0,0.0,493.082916259766,4.80735492706299,0.0,2.42946577072144,0.0,467.021514892578,0.0,0.0,0.0,0.0,411.927642822266,0.5,0.0,0.0,0.0,0.0,1.85314404964447,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,80.870002746582,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.870352923870087,0.0,1.0,2.0,2.0,0.0,0.0,1.0,0.831988573074341,0.0,0.0,0.0,0.0,-0.763272225856781,0.0,11.1902341842651,0.0,0.666885256767273,0.0,1.50412690639496,0.0,0.0,6.4696741104126,2.51063656806946,0.0,-0.412969946861267,0.552688717842102,0.176776692271233,5.57618522644043,3.20971894264221,4.0,0.0,0.0,0.579788684844971,0.0,4.05002927780151,2.0,2.57801580429077,0.215046420693398,0.0,0.0,0.43774488568306,0.0,2.31682276725769,0.0,0.0,0.0,0.0,0.0,0.0,1.12076044082642,0.0,0.0,0.0,14.0,0.520220041275024
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,15.3900003433228,78.0,0.828237235546112,0.0,12.0,19.0588226318359,0.0,0.0,0.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0666666701436043,0.0,0.0,0.0,0.0,0.0,0.5,0.0,12.8791284561157,0.0,0.0,2120.05004882812,0.0,0.0,0.0,0.155502110719681,7.83915185928345,1.0,0.0,0.0,0.0,0.0,500.0,0.0,0.0,0.5,5.21602916717529,0.0,0.0,22.6289024353027,0.0,1.0,3.191890001297,0.0,0.0,0.0,917.392272949219,0.0,20.6610164642334,0.0,2.08023023605347,1296.0,0.0,0.0,23.0168952941895,0.0,1.3459450006485,0.0,0.0,0.0,18.1627388000488,0.0,0.863338470458984,0.0,0.0,906.078063964844,17.1627388000488,0.0,1.55799615383148,0.547972500324249,0.0,0.0,0.0,911.765502929688,5.32192802429199,0.0,0.5,10.0,825.555358886719,0.0,0.0,0.0,0.0,776.777709960938,0.470588237047195,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,1.0,0.0,1.0,0.0,0.0,88.1999969482422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.940823674201965,19.1782283782959,1.0,2.0,3.66455483436584,0.0,0.0,3.0,0.376236647367477,0.0,0.0,0.0,0.0,-0.257107794284821,0.0,15.0541954040527,0.0,0.106714904308319,0.0,0.816496610641479,0.0,0.0,9.62589740753174,0.577350258827209,0.0,-0.029239559546113,0.109956599771976,0.0,7.60768461227417,0.40824830532074,1.0,0.0,0.0,0.0777510553598404,0.0,4.31294870376587,1.0,0.288675129413605,-0.0077746300958097,0.0,0.0,0.0549782998859882,0.0,2.87293863296509,0.0,0.0,0.0,0.0,0.0,0.0,1.90647447109222,0.0,0.0,0.0,20.0,1.25969266891479
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,6.85714292526245,116.0,1.5067173242569,0.0,2.0,3.75308632850647,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,9.35554885864258,0.0,0.16666667163372,0.0,2.8096649646759,0.0,0.70710676908493,0.0,14.025710105896,0.512891709804535,0.0,1747.03002929688,0.458260327577591,0.0,0.636521816253662,1.81525766849518,7.71570062637329,0.0,0.0,0.16666667163372,0.697323858737946,0.0,413.0,0.16666667163372,3.0,0.0,7.16413450241089,0.547409534454346,0.311660498380661,24.3234062194824,2.0,0.0,4.71444368362427,0.0,0.0,0.574761152267456,1404.57263183594,0.0962250456213951,24.3283672332764,0.0,3.07025861740112,1112.0,0.0,1.0,34.7670211791992,0.0,1.94815766811371,1.19974839687347,0.0,0.0,34.6530113220215,2.43123912811279,0.93906831741333,1.0,1.0,1662.79724121094,35.4274826049805,0.0,4.64490032196045,0.461349844932556,2.0,0.0,1.58842551708221,2193.90478515625,5.45943164825439,0.0,10.9791650772095,3.0,1998.67712402344,0.0,0.0,0.0,1.94416129589081,1837.05407714844,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,5.0,0.0,0.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.97047746181488,1.44224953651428,1.0,5.0,9.47784423828125,0.0,0.0,5.0,0.415267020463943,0.0,0.0,0.822267234325409,0.0,-0.191579267382622,0.0,16.6543369293213,0.0,0.0566780343651772,0.0,2.4996120929718,3.0,0.0,10.1956129074097,4.51125478744507,0.0,-0.150567620992661,2.77576041221619,0.16666667163372,10.0808916091919,6.90394163131714,1.0,0.0,0.0,3.13606452941895,0.55313503742218,7.43176794052124,2.0,8.90266704559326,0.108615897595882,0.0,0.0,3.37407088279724,0.136082768440247,6.13484001159668,0.0,0.0,0.0,0.0,0.0,0.0,4.42717266082764,0.0,0.0,0.0,18.3402652740479,2.44903612136841
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,11.2534627914429,132.0,2.24048924446106,0.0,3.0,8.09951305389404,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.43569183349609,0.0,0.0,0.0,1.08554196357727,0.0,0.825481832027435,0.0,14.9542226791382,0.0,0.0,1602.07995605469,0.0,0.0,0.0492943525314331,0.572224676609039,8.43760871887207,0.0,0.0,0.0,0.0422228537499905,0.0,754.0,0.0134987309575081,1.0,0.0,5.73746776580811,0.0,0.0553561411798,34.963996887207,0.0,0.0,3.49682211875916,0.0,0.0,0.0,1268.95690917969,0.00449957698583603,32.4023704528809,0.0,2.00204133987427,2356.0,0.0,0.0,49.2327117919922,0.0,1.24787724018097,0.16666667163372,0.0,0.0,45.8591232299805,0.142857149243355,0.628140270709991,0.0,0.0,1413.791015625,39.268424987793,0.0,3.235999584198,0.361430644989014,8.0,0.0,0.218443363904953,1821.85241699219,5.75488758087158,0.0,2.03771543502808,3.0,1778.56481933594,0.0,0.0,0.0,0.140028014779091,1533.22863769531,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,57.6500015258789,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.96159416437149,8.97106170654297,3.0,1.0,14.4580173492432,0.0,0.0,4.0,0.888810396194458,1.0,0.0,1.54814040660858,0.0,-0.519438922405243,0.0,19.8635959625244,0.0,0.0494445040822029,0.0,2.59413981437683,1.0,0.0,12.7910432815552,4.1889476776123,0.0,0.0263792183250189,0.878164649009705,0.288675129413605,11.8921804428101,4.94328117370605,3.0,0.0,3.0,0.883155941963196,0.599679350852966,8.64403343200684,1.0,5.85124635696411,0.0218576788902283,0.0,0.0,0.870188176631927,0.144337564706802,6.19739151000977,7.0,0.0,0.0,0.0,0.0,0.0,4.8188362121582,0.0,0.0,0.0,23.2806129455566,3.2749879360199
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,10.6837606430054,134.0,2.05769515037537,0.0,1.0,6.77953815460205,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,15.4249572753906,0.0,0.0,1147.11999511719,0.0,0.0,0.0422115363180637,0.854319393634796,8.62839984893799,1.0,0.0,0.0,0.0666891485452652,0.0,594.0,0.0361295826733112,1.0,0.0,6.10556173324585,0.0,0.120112083852291,46.9272727966309,0.0,0.0,3.94491815567017,0.0,0.0,0.0,1806.12231445312,0.0104297120124102,42.0036354064941,0.0,2.69532346725464,1958.0,0.0,0.0,56.650691986084,0.0,1.61581027507782,0.151374712586403,0.0,0.0,60.8938331604004,0.0714285746216774,0.833499372005463,0.0,0.0,2075.74853515625,70.6746368408203,0.0,1.77243030071259,0.437546759843826,6.0,0.0,0.254045605659485,2872.88916015625,5.75488758087158,0.0,2.2487781047821,0.0,2935.6591796875,0.0,0.0,0.0,0.0,2834.44995117188,0.5,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,41.0,2.0,0.0,0.0,0.0,0.0,,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.932336449623108,3.80727863311768,3.0,2.0,9.51453399658203,0.0,0.0,2.0,0.927502512931824,2.0,0.0,0.0,0.0,-0.677612900733948,0.0,20.0267333984375,0.0,0.595542311668396,0.0,2.52571153640747,0.0,0.0,12.7623872756958,4.28867101669312,1.0,-0.673881828784943,1.43145215511322,0.20412415266037,11.806921005249,7.63889122009277,2.0,0.0,0.0,1.94524192810059,0.428855359554291,8.6237850189209,3.0,10.0953178405762,0.336980193853378,0.0,0.0,2.07078218460083,0.0833333358168602,7.60611152648926,5.0,0.0,0.0,0.0,0.0,0.0,5.2673864364624,0.0,0.0,0.0,23.2806129455566,3.36389565467834
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,9.97229957580566,130.0,1.85989797115326,0.0,0.0,6.26086950302124,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,14.7140941619873,0.0,0.0,1466.11999511719,0.0,0.0,0.0486111119389534,0.838079810142517,8.19360637664795,3.0,0.0,0.0,0.0766307339072227,0.0,542.0,0.0323152802884579,1.0,0.0,5.99102210998535,0.0,0.114717841148376,38.5745086669922,0.0,0.0,3.98130059242249,0.0,0.0,0.0,1742.07409667969,0.00932861771434546,39.3842658996582,0.0,2.70116305351257,1753.0,0.0,0.0,51.8659400939941,0.0,1.64937102794647,0.151374712586403,0.0,0.0,56.3227310180664,0.325904011726379,0.816033720970154,0.0,0.0,2007.33544921875,61.3842811584473,0.0,1.47186672687531,0.393464684486389,5.0,0.0,0.254045605659485,2789.96411132812,5.70043992996216,0.0,4.031494140625,0.0,2829.662109375,0.0,0.0,0.0,0.0,2677.94946289062,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,40.0,3.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.930810153484344,3.96540641784668,1.0,3.0,6.484206199646,0.0,0.0,2.0,0.958904266357422,0.0,0.0,0.0,0.0,-0.79074764251709,0.0,19.3196258544922,0.0,0.756403386592865,0.0,2.52571153640747,2.0,0.0,12.2623872756958,4.35770654678345,0.0,-0.682878851890564,1.44807934761047,0.20412415266037,11.4264936447144,7.58908128738403,2.0,0.0,0.0,1.95552241802216,0.428855359554291,8.52371883392334,3.0,9.99205493927002,0.253541797399521,0.0,0.0,2.08239483833313,0.0833333358168602,7.23944282531738,4.0,0.0,0.0,0.0,0.0,0.0,5.13594055175781,0.0,0.0,0.0,22.2908096313477,3.26269459724426
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,5.18559551239014,68.0,1.31503546237946,0.0,2.0,2.53439998626709,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.03301525115967,0.0,0.0,659.02001953125,0.0,0.0,0.0518340393900871,0.227670907974243,4.83316898345947,1.0,0.0,0.0,0.0697323083877563,0.0,181.0,0.0,2.0,0.0,3.24216079711914,0.0,0.0448895953595638,14.7199764251709,0.0,0.333333343267441,2.24942445755005,2.0,0.0,0.0,878.76318359375,0.0,15.498556137085,0.0,1.58639764785767,303.0,0.0,0.0,19.6647415161133,0.0,1.0926661491394,0.151374712586403,0.0,0.0,19.8585433959961,0.0,0.547699630260468,0.0,0.0,997.880737304688,15.664740562439,0.0,0.0,0.304065406322479,8.0,0.0,0.251375645399094,1307.78039550781,4.80735492706299,0.0,0.0,0.0,1254.86938476562,0.0,0.0,0.0,0.0,893.270324707031,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.715348660945892,11.5796747207642,0.0,0.0,11.696270942688,0.0,0.0,2.0,0.0859493538737297,0.0,0.0,0.0,0.0,-0.0323376543819904,0.0,9.80311870574951,0.0,-0.0379227101802826,0.0,0.469416111707687,0.0,0.0,6.91501474380493,1.38068211078644,0.0,0.033585824072361,0.559204041957855,0.0,5.54160308837891,2.42886900901794,0.0,0.0,0.0,0.819384932518005,0.136082768440247,4.65166854858398,0.0,3.37284302711487,-0.00319017819128931,0.0,0.0,0.943503081798553,0.0,3.89639210700989,7.0,0.0,0.0,0.0,0.0,0.0,3.22507834434509,0.0,0.0,0.0,10.5155553817749,1.9576632976532
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,7.70914125442505,128.0,2.75215911865234,0.0,2.0,4.41145849227905,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.63197565078735,0.0,0.0,0.0,1.62648916244507,0.0,0.0,0.0,13.2544221878052,0.0,0.0,1384.05004882812,0.0,0.0,0.0971205905079842,0.905696094036102,7.80398797988892,0.0,0.0,0.0,0.138195022940636,0.0,436.0,0.0134987309575081,3.0,0.0,6.26265668869019,0.0,0.15186819434166,29.640588760376,2.0,0.0,4.49364709854126,0.0,0.0,0.0,1554.7275390625,0.00449957698583603,28.5760021209717,0.0,3.27712106704712,1293.0,0.0,0.0,45.2480430603027,0.0,2.46219682693481,0.240950956940651,0.0,1.0,44.3176345825195,0.0,1.35810506343842,0.0,0.0,1845.10021972656,43.0372848510742,0.0,2.32601118087769,0.859463512897491,10.0,0.0,0.323965907096863,2608.62280273438,5.58496236801147,0.0,1.54308187961578,0.0,2713.142578125,0.0,0.0,0.0,0.142857149243355,2445.97290039062,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,39.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.480845600366592,13.6788625717163,0.0,1.0,20.3938236236572,0.0,0.0,3.0,0.490348100662231,0.0,0.0,2.08726143836975,0.0,-0.250023633241653,0.0,17.3196258544922,0.0,-0.0114829326048493,0.0,2.59698700904846,2.0,0.0,11.3591918945312,4.52014017105103,0.0,-0.0509561449289322,1.70571434497833,0.288675129413605,11.1511268615723,6.60102605819702,0.0,0.0,3.0,2.31763672828674,0.726230323314667,8.50010204315186,1.0,9.81948852539062,0.158872187137604,0.0,0.0,3.09368753433228,0.144337564706802,6.98111391067505,9.0,0.0,0.0,0.0,0.0,0.0,6.01499891281128,0.0,0.0,0.0,18.7810649871826,3.6217052936554
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,8.58950614929199,122.0,2.16802096366882,0.0,1.0,5.49702548980713,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.7000994682312,0.0,0.5,0.0,1.44224953651428,0.0,0.816496610641479,0.0,13.0192022323608,0.0,0.0,744.090026855469,0.0,0.0,0.0481125228106976,0.66884708404541,7.05687046051025,0.0,0.0,0.0,0.0795264393091202,0.0,467.0,0.0134987309575081,1.0,0.0,4.97187566757202,0.0,0.100262925028801,39.6767501831055,0.0,0.0,3.21019530296326,0.0,0.0,0.0,1229.35681152344,0.00449957698583603,31.2985782623291,0.0,2.08590865135193,1442.0,0.0,0.0,50.2506294250488,0.0,1.3685896396637,0.136082768440247,0.0,0.0,51.5329284667969,0.0,0.679407715797424,0.0,0.0,1423.57836914062,48.326343536377,0.0,1.40093696117401,0.347134828567505,11.0,0.0,0.285683363676071,1953.25732421875,5.58496236801147,0.0,1.05623698234558,0.0,1988.42944335938,0.0,0.0,0.0,0.0909090936183929,1695.23815917969,0.5,0.0,0.0,0.0,0.0,0.25,0.0,0.0,1.0,0.0,37.0,1.0,0.0,0.0,0.0,0.0,52.5999984741211,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.78461104631424,5.48673915863037,0.0,0.0,14.3522424697876,0.0,0.0,3.0,0.622854709625244,0.0,0.0,1.50522947311401,0.0,-0.285691052675247,0.0,17.9054126739502,0.0,-0.046412356197834,0.0,2.75293874740601,0.0,0.0,11.2185640335083,4.60834836959839,1.0,0.0102788805961609,1.14801645278931,0.288675129413605,10.9847717285156,6.10168695449829,2.0,0.0,3.0,1.30554282665253,0.754987955093384,7.87338829040527,2.0,8.04668807983398,0.0681882053613663,0.0,0.0,1.46037209033966,0.144337564706802,6.20285034179688,6.0,0.0,0.0,0.0,0.0,0.0,4.93690824508667,0.0,0.0,0.0,20.3136005401611,3.40746545791626
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.611921787261963,0.0,1.0,3.59183669090271,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,8.89706134796143,0.0,0.0,142.070007324219,0.0,0.0,0.0161374304443598,0.564293265342712,4.49948740005493,0.0,0.0,0.0,0.0614824593067169,0.0,168.0,0.0,0.0,0.0,3.4028058052063,0.0,0.112873218953609,39.8216552734375,0.0,0.0,2.13063788414001,0.0,0.0,0.0,792.083740234375,0.0,21.5159511566162,0.0,1.20427596569061,318.0,0.0,0.0,34.1896324157715,0.0,0.772702872753143,0.0555555559694767,0.0,0.0,43.8817253112793,0.0,0.340672612190247,0.0,0.0,885.427856445312,32.6141510009766,0.0,0.0,0.111640796065331,3.0,0.0,0.205950379371643,1158.06457519531,4.80735492706299,0.0,0.0,0.0,1056.5751953125,0.0,0.0,0.0,0.0,679.586242675781,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.911290049552917,0.25,3.0,1.0,4.59175682067871,0.0,0.0,1.0,0.544802665710449,1.0,0.0,0.0,0.0,-0.255913019180298,0.0,10.7151784896851,0.0,-0.126059740781784,0.0,1.28202176094055,0.0,0.0,6.50290775299072,2.33358860015869,3.0,0.185315892100334,1.00232315063477,0.0,6.1345329284668,2.55570721626282,1.0,0.0,0.0,0.980071365833282,0.284517794847488,4.30905485153198,1.0,3.85326457023621,-0.128822922706604,0.0,0.0,1.25393283367157,0.0,2.90312910079956,1.0,0.0,0.0,0.0,0.0,0.0,2.36031723022461,0.0,0.0,0.0,12.0714282989502,1.38072717189789
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,3.80622839927673,58.0,0.242502436041832,0.0,1.0,1.85950410366058,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,0.0,2.35033822059631,0.0,0.0,0.0,1.70639371871948,0.0,5.96715831756592,0.0,0.0,268.059997558594,0.0294627826660872,0.0,0.055390790104866,0.335568726062775,3.1958475112915,0.0,0.0,0.0,0.0584451928734779,0.0,109.0,0.0,0.0,0.0,2.30967831611633,0.0,0.0604817979037762,16.6468143463135,0.0,0.0,1.4760023355484,0.0,0.0,0.0785674229264259,472.321624755859,0.0,14.3246440887451,0.0,0.822777032852173,188.0,0.0,0.0,21.4274806976318,0.0,0.387654721736908,0.281063169240952,0.0,0.0,24.3035507202148,0.0,0.139851212501526,0.0,0.0,540.219787597656,15.3159589767456,0.0,0.0,0.0297298952937126,2.0,0.0,0.449220955371857,734.853393554688,4.58496236801147,0.0,0.0,2.0,612.085998535156,0.0,0.0,0.0,0.0,359.198211669922,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.865849673748016,0.0,1.0,3.0,2.00685381889343,0.0,0.0,1.0,0.63394683599472,0.0,0.0,0.0,0.0,-0.168417930603027,0.0,9.30096530914307,0.0,-0.218943372368813,0.0,0.992387473583221,2.0,0.0,5.57458591461182,2.75469398498535,0.0,0.0723711773753166,0.61109459400177,0.0,4.98060655593872,3.75595569610596,1.0,0.0,0.0,0.649395048618317,0.42198634147644,4.42106199264526,1.0,4.68645620346069,-0.0212198682129383,0.0,0.0,0.56864470243454,0.0,2.81999206542969,0.0,0.0,0.0,0.0,0.0,0.0,1.81742203235626,0.0,0.0,0.0,10.0833330154419,0.876710474491119
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,3.40828394889832,46.0,0.240562617778778,0.0,0.0,1.99111115932465,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.5,0.0,0.0,0.0,0.0,0.0,5.24221324920654,0.0,0.0,199.029998779297,0.0,0.0,0.0277777779847383,0.20114566385746,2.79375624656677,0.0,0.0,0.0,0.0299263969063759,0.0,76.0,0.0,1.0,0.0,1.89240300655365,0.0,0.0372324176132679,11.9089260101318,0.0,0.0,1.19119846820831,0.0,0.0,0.0,449.891967773438,0.0,10.8303689956665,0.0,0.691772222518921,114.0,0.0,0.0,14.7710237503052,0.0,0.355156183242798,0.0833333358168602,0.0,0.0,13.8269233703613,0.0,0.104194834828377,0.0,0.0,493.364807128906,10.6014852523804,0.0,0.0,0.0317815840244293,5.0,0.0,0.131445854902267,616.551086425781,4.32192802429199,0.0,0.0,0.0,511.944854736328,0.0,0.0,0.0,0.0,256.833312988281,0.400000005960464,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,63.3199996948242,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.804683804512024,3.96540641784668,1.0,1.0,5.55315780639648,0.0,0.0,0.0,0.215010762214661,0.0,0.0,0.0,0.0,-0.104750737547874,0.0,7.56047773361206,0.0,0.0243179220706224,0.0,0.705118358135223,0.0,0.0,4.71521425247192,1.49826681613922,0.0,-0.0614637583494186,0.373803436756134,0.0,4.16961240768433,2.17455840110779,0.0,0.0,0.0,0.38775846362114,0.232307806611061,3.03412985801697,1.0,2.13370633125305,0.034843273460865,0.0,0.0,0.304398387670517,0.0,2.33534574508667,4.0,0.0,0.0,0.0,0.0,0.0,1.34171581268311,0.0,0.0,0.0,8.10000038146973,0.565641164779663
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,8.13148307800293,124.0,2.37953448295593,0.0,4.0,5.25,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.288675129413605,4.13085174560547,0.0,1.44224953651428,0.0,1.65458810329437,0.0,0.0,0.0,12.8761119842529,0.20412415266037,0.0,1129.09997558594,0.0,0.0,0.131026595830917,0.792937934398651,7.43707180023193,0.0,0.0,0.288675129413605,0.161929473280907,0.0,344.0,0.0134987309575081,1.0,0.0,5.76447439193726,0.20412415266037,0.114049226045609,32.6839714050293,1.0,0.0,3.48698663711548,0.0,0.0,0.0,1241.14343261719,0.00449957698583603,29.7901458740234,0.0,2.42873668670654,1212.0,0.0,0.0,44.4582748413086,0.0,1.75879836082458,0.206930264830589,0.0,1.0,46.3630905151367,0.0,1.10155487060547,0.0,0.0,1482.58923339844,54.2169647216797,0.0,1.86821699142456,0.591061413288116,5.0,0.0,0.309608340263367,1981.23522949219,5.58496236801147,0.0,0.977589190006256,3.0,2254.93408203125,0.0,0.0,0.0,0.125,2305.02514648438,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,1.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.817428529262543,6.14874696731567,0.0,0.0,12.1425800323486,0.0,0.0,4.0,0.4652219414711,0.0,0.0,1.43882024288177,0.0,-0.204799607396126,0.0,18.0685501098633,0.0,0.0224138014018536,0.0,2.93109703063965,1.0,0.0,11.1460838317871,4.66341161727905,0.0,0.0936954021453857,1.214390873909,0.288675129413605,11.1552791595459,6.3134708404541,0.0,0.0,3.0,1.68843078613281,0.851455628871918,7.28762435913086,4.0,10.0939531326294,-0.0350714512169361,0.0,0.0,2.19697690010071,0.144337564706802,5.72664833068848,2.0,0.0,0.0,0.0,0.0,0.0,5.14957237243652,0.0,0.0,0.0,20.3136005401611,4.06251955032349
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,5.36507940292358,72.0,0.787346482276917,0.0,1.0,3.22560000419617,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.53404712677002,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,8.64113235473633,0.0,0.0,190.080001831055,0.0,0.0,0.0139754246920347,0.508093118667603,4.332848072052,0.0,0.0,0.0,0.0507496558129787,0.0,181.0,0.0,0.0,0.0,3.18774819374084,0.0,0.131667032837868,34.9709358215332,0.0,0.25,2.09870171546936,0.0,0.0,0.0,768.039245605469,0.0,21.312183380127,0.0,1.11214649677277,372.0,0.0,0.0,33.5544319152832,0.0,0.595783889293671,0.0453609228134155,0.0,0.0,46.314998626709,0.0,0.308638602495193,0.0,0.0,872.111694335938,34.1774024963379,0.0,0.0,0.103565268218517,3.0,0.0,0.213518694043159,1177.1787109375,4.90689039230347,0.0,0.0,0.0,1144.91320800781,0.0,0.0,0.0,0.0,740.218811035156,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922160387039185,0.0,3.0,1.0,2.14426136016846,0.0,0.0,1.0,0.615800738334656,1.0,0.0,0.0,0.0,-0.265105962753296,0.0,11.5854215621948,0.0,-0.140970304608345,0.0,1.38796746730804,0.0,0.0,6.93042802810669,3.08845400810242,2.0,0.109528243541718,1.02563977241516,0.0,6.52161312103271,3.92510628700256,1.0,0.0,1.0,1.10239863395691,0.454530030488968,5.08916997909546,1.0,5.56965589523315,-0.0290017742663622,0.0,0.0,1.18374264240265,0.0,3.26132869720459,0.0,0.0,0.0,0.0,0.0,0.0,2.39483785629272,0.0,0.0,0.0,13.0666666030884,1.51464402675629
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,36.0,0.0,,0.0,1.79999995231628,0.0,,,0.666666686534882,0.0,0.0,,0.0,0.0,,,0.0,0.333333343267441,,0.0,0.0,0.0,,0.0,,5.0206446647644,0.0,0.0,140.020004272461,0.0,,0.0277777779847383,0.285207271575928,2.67698907852173,0.0,,0.0,0.0475345477461815,,58.0,0.0,0.0,0.0,1.98798704147339,0.0,0.0,16.0727424621582,0.0,0.0,1.12198138237,0.0,,0.0,411.37646484375,0.0,10.1179227828979,0.0,0.588768482208252,62.0,,0.0,14.2358455657959,,0.440440118312836,0.0833333358168602,,,11.2358455657959,0.0,0.095069095492363,0.0,0.0,436.046875,4.11792278289795,0.0,0.0,0.0,6.0,,0.16666667163372,513.993774414062,4.0,,0.0,0.0,341.955291748047,,,,0.0,91.2741775512695,0.400000005960464,1.0,,,0.0,0.0,0.0,,0.0,0.0,7.0,0.0,,0.0,,,26.0200004577637,2.0,0.0,,,0.0,,,0.0,,,0.606096148490906,3.30192732810974,0.0,0.0,5.65685415267944,,,0.0,0.0410009883344173,,0.0,0.0,,-0.0123502882197499,,5.98312759399414,,-0.00201437715440989,0.0,0.577350258827209,0.0,,3.78769373893738,0.816496610641479,,-0.0010634494246915,0.329329013824463,0.0,3.3650438785553,0.760079681873322,,,,0.259733587503433,0.0,2.30453038215637,,1.13807117938995,-0.0180799681693316,,,0.316126346588135,0.0,1.4267463684082,4.0,,0.0,,,0.0,1.30473780632019,,,,6.125,0.333333343267441
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,2.22222232818604,22.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1418514251709,0.0,0.0,5.03999996185303,0.0,0.0,0.0,3.21428561210632,5.32092571258545,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,8.96403408050537,0.0,10.3316326141357,448.554656982422,0.0,0.0,6.42857122421265,0.0,0.0,0.0,1556.37353515625,0.0,43.2636795043945,0.0,0.0,29.0,0.0,0.0,265.541015625,0.0,0.0,0.0,0.0,0.0,446.554656982422,0.0,0.0,0.0,0.0,1504.93591308594,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1472.36682128906,3.58496260643005,0.0,0.0,0.0,745.617614746094,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.63480269908905,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0143147800117731,0.0,0.0,0.0,0.0,-0.00477159349247813,0.0,5.154700756073,0.0,-0.00715739000588655,0.0,0.666666686534882,0.0,0.0,2.64273452758789,1.33333337306976,0.0,0.00477159349247813,16.2994041442871,0.0,2.48803377151489,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,4.47258996963501,78.0,0.93675309419632,0.0,1.0,2.24000000953674,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117851130664349,1.65096366405487,0.0,0.0,0.0,2.38110160827637,0.0,0.816496610641479,0.0,8.89595317840576,0.235702261328697,0.0,690.030029296875,0.0883883461356163,0.0,0.194558545947075,0.613547742366791,5.08189058303833,0.0,0.0,0.20412415266037,0.216861382126808,0.0,211.0,0.0589255653321743,1.0,0.0,3.72301459312439,0.439826399087906,0.141058772802353,17.3234062194824,1.0,0.0,2.53556561470032,0.0,0.0,0.185892507433891,765.213562011719,0.0196418557316065,17.6604595184326,0.0,1.56783843040466,378.0,0.0,0.0,22.7670211791992,0.0,0.912188827991486,0.692402184009552,0.0,0.0,23.2093982696533,0.16666667163372,0.44832056760788,0.0,0.0,896.080688476562,19.6567363739014,0.0,2.58189058303833,0.229254543781281,5.0,0.0,0.922494471073151,1097.31420898438,4.90689039230347,0.0,1.94416129589081,1.0,1037.65637207031,0.0,0.0,0.0,0.894427180290222,805.167236328125,0.444444447755814,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,1.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.851412236690521,5.69588470458984,1.0,1.0,5.84420585632324,0.0,0.0,3.0,0.46637150645256,0.0,0.0,2.0800838470459,0.0,-0.228901341557503,0.0,10.8889055252075,0.0,-0.0797488838434219,0.0,1.19065701961517,1.0,0.0,7.1816873550415,2.58098244667053,0.0,0.128975421190262,1.10687875747681,0.117851130664349,6.41732883453369,3.88031935691833,2.0,0.0,0.0,1.29663181304932,0.395695686340332,5.11124563217163,1.0,4.85832357406616,-0.0559870675206184,0.0,0.0,1.30037224292755,0.0589255653321743,3.92504262924194,5.0,0.0,0.0,0.0,0.0,0.0,2.65130281448364,0.0,0.0,0.0,11.484375,1.47336196899414
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,8.29369831085205,186.0,5.416428565979,0.0,1.0,3.37035131454468,0.0,0.0,5.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.2554893493652,0.0,5.04098844528198,0.0,9.8627405166626,0.0,0.0,0.0,17.6565856933594,0.0,0.0,2372.10009765625,0.0,0.0,0.0923945754766464,1.87493407726288,9.97025489807129,0.0,0.0,0.0,0.267828583717346,0.0,582.0,0.096824586391449,6.0,0.0,8.96185398101807,0.0,0.637144446372986,38.9157295227051,2.0,0.0,7.00558853149414,0.0,0.0,0.0,2743.00634765625,0.0678079873323441,38.321475982666,0.200000002980232,5.48943710327148,2350.0,0.0,0.0,64.6975860595703,0.0,4.17581415176392,0.171475127339363,0.0,1.0,88.2319030761719,0.650697648525238,2.8578634262085,0.0,0.0,3484.29223632812,98.5991744995117,0.0,2.06384205818176,1.92368590831757,8.0,0.0,0.660680532455444,5654.87744140625,6.0,0.0,8.43919086456299,2.0,6900.216796875,0.0,0.0,0.0,1.59069108963013,6625.544921875,0.454545468091965,1.0,0.0,0.0,0.25,0.0,0.0,0.0,1.0,0.0,76.0,3.0,0.0,0.0,0.0,0.0,181.619995117188,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.835121393203735,2.40685200691223,1.0,8.0,12.9168510437012,0.0,0.0,1.0,0.846275269985199,0.0,0.0,2.26532769203186,0.0,-0.1579450070858,0.0,23.9113311767578,0.0,-0.084120087325573,0.0,3.92550897598267,2.0,0.0,14.7725210189819,10.2653741836548,0.0,-0.253435164690018,4.17410087585449,0.262891709804535,15.2437801361084,18.6380615234375,0.0,0.0,0.0,6.37066555023193,1.96559751033783,13.5286750793457,3.0,30.5482654571533,-0.0936982557177544,0.0,0.0,9.1393928527832,0.286477595567703,12.2058353424072,3.0,0.0,0.0,0.0,0.0,0.0,9.79553890228271,0.0,0.0,0.0,25.1036739349365,7.41565561294556
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,3.20000004768372,20.0,0.0,0.0,1.0,5.33333349227905,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,4.47081708908081,0.0,0.0,114.040000915527,0.0,0.0,0.0,0.111803397536278,2.8913471698761,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,1.5194103717804,0.0,0.0,13.9738206863403,0.0,0.0,0.803438544273376,0.0,0.0,0.0,74.9427642822266,0.0,12.6378469467163,0.0,0.370425850152969,32.0,0.0,0.0,9.23433876037598,0.0,0.0,0.0,0.0,0.0,5.24302339553833,0.0,0.0,0.0,0.0,65.1851119995117,2.66418385505676,0.0,1.0,0.0,0.0,0.0,0.0,53.243824005127,3.58496260643005,0.0,0.0,0.0,34.7199935913086,0.0,0.0,0.0,0.0,18.3927516937256,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.383322209119797,0.0,0.0,0.0,0.0,-0.331193804740906,0.0,4.99156379699707,0.0,0.191814437508583,0.0,0.40824830532074,0.0,0.0,2.77005553245544,0.288675129413605,0.0,-0.0394734553992748,0.079056940972805,0.0,2.18252205848694,0.288675129413605,1.0,0.0,0.0,0.079056940972805,0.0,0.866025388240814,1.0,0.0,-0.0128082726150751,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,7.63888883590698,46.0,0.16666667163372,0.0,5.0,5.32544374465942,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.11574077606201,0.0,0.0,768.030029296875,0.0,0.0,0.0,0.223606795072556,5.65990447998047,0.0,0.0,0.0,0.0,0.0,116.0,0.0,0.0,0.0,3.90123462677002,0.0,0.0559016987681389,19.2622108459473,0.0,0.0,2.30688452720642,0.0,0.0,0.0,721.189575195312,0.0,15.1702184677124,0.0,1.6610734462738,220.0,0.0,0.0,19.2254848480225,0.0,1.05626559257507,0.0,0.0,1.0,17.8344020843506,0.451168537139893,0.499101728200912,0.0,0.0,736.148559570312,17.5020313262939,0.0,4.58965730667114,0.193649172782898,0.0,0.0,0.0,808.208618164062,4.58496236801147,0.0,0.825481832027435,2.0,810.279907226562,0.0,0.0,0.0,0.0,697.434143066406,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.658535718917847,3.58146524429321,0.0,1.0,2.12570738792419,0.0,0.0,6.0,0.208221346139908,0.0,0.0,0.0,0.0,-0.177008062601089,0.0,9.39734077453613,0.0,0.14406281709671,0.0,0.402368932962418,0.0,0.0,5.75674867630005,1.02022004127502,0.0,-0.0693128257989883,0.577858865261078,0.0,4.10338878631592,1.44280898571014,0.0,0.0,0.0,0.871702790260315,0.117851130664349,2.86768674850464,1.0,1.65829122066498,-0.00612780265510082,0.0,0.0,1.02500665187836,0.0,2.14599895477295,0.0,0.0,0.0,0.0,0.0,0.0,1.26007962226868,0.0,0.0,1.0,12.0,0.477670907974243
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,7.92000007629395,116.0,1.59969186782837,0.0,0.0,4.9886622428894,0.908560276031494,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,6.35979080200195,0.0,1.44224953651428,0.0,1.81712055206299,0.0,0.0,0.0,12.9179286956787,0.0,0.0,1015.09997558594,0.0,0.0,0.020833333954215,1.06794381141663,6.69856309890747,0.0,0.0,0.0,0.0383675172924995,0.0,275.0,0.0134987309575081,1.0,0.0,5.46984958648682,0.0,0.253803461790085,31.6839733123779,0.0,0.0,3.16128253936768,0.0,0.0,0.0,1227.88500976562,0.00449957698583603,27.7901458740234,0.0,2.42342233657837,1042.0,0.0,0.0,45.7906455993652,0.0,1.3601850271225,0.0555555559694767,0.0,1.0,46.8645324707031,1.88988161087036,0.729861319065094,0.0,0.0,1451.73327636719,55.2169647216797,0.0,1.60000002384186,0.331843882799149,5.0,0.0,0.124002821743488,2089.86694335938,5.52356195449829,0.0,7.77664518356323,2.0,2355.82861328125,0.0,0.0,0.0,0.571428596973419,2339.4501953125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,39.0,4.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.832382380962372,0.5,0.0,0.0,5.60793161392212,0.0,0.0,5.0,0.463155657052994,0.0,0.0,1.0,0.0,-0.196247428655624,0.0,18.1103668212891,0.0,0.00787213258445263,0.0,3.33808398246765,2.0,0.0,10.3738040924072,5.45274448394775,0.0,0.0899641513824463,1.78220582008362,0.288675129413605,10.9928312301636,7.7232494354248,0.0,0.0,3.0,2.66484522819519,1.05515933036804,7.02354145050049,4.0,11.4156951904297,-0.0273882932960987,0.0,0.0,2.92824816703796,0.144337564706802,5.75495624542236,2.0,0.0,0.0,0.0,0.0,0.0,4.68422794342041,0.0,0.0,0.0,21.043478012085,3.88191843032837
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,6.18549346923828,98.0,1.95164883136749,0.0,0.0,3.98615908622742,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.34162521362305,0.0,0.0,0.0,1.99053585529327,0.0,0.0,0.0,13.3656196594238,0.0,0.0,499.049987792969,0.0,0.0,0.0555555559694767,2.48497605323792,7.34349346160889,0.0,0.0,0.0,0.095069095492363,0.0,290.0,0.420848786830902,2.0,0.0,7.31953859329224,0.0,0.326477825641632,57.5637664794922,1.0,0.0,3.8926100730896,0.0,0.0,0.0,1673.93530273438,0.105212196707726,29.7586860656738,0.0,2.88878059387207,678.0,0.0,0.0,65.800422668457,0.0,1.95020616054535,0.16666667163372,0.0,0.0,47.5173721313477,0.0,1.02205514907837,0.0,0.0,1946.03723144531,55.3243217468262,0.0,0.0,0.878574252128601,10.0,0.0,0.262891709804535,2693.67822265625,5.24792766571045,0.0,0.0,0.0,2666.55395507812,0.0,0.0,0.0,0.0,2458.00244140625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.674894511699677,8.69190216064453,0.0,0.0,15.6241292953491,0.0,0.0,1.0,0.181655734777451,0.0,0.0,2.30940103530884,0.0,-0.0869998782873154,0.0,14.0436058044434,0.0,-0.0154476864263415,0.0,2.37293410301208,1.0,0.0,8.8760290145874,3.20785856246948,5.0,0.012772997841239,2.37673115730286,0.288675129413605,8.93171310424805,5.42788887023926,0.0,0.0,0.0,3.64608716964722,0.38490018248558,6.13676261901855,0.0,7.53105354309082,0.0449863858520985,0.0,0.0,4.33341360092163,0.0962250456213951,5.08907318115234,8.0,0.0,0.0,0.0,0.0,0.0,4.08747339248657,0.0,0.0,0.0,15.3900003433228,2.3177433013916
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,4.34911251068115,86.0,1.37829053401947,0.0,0.0,2.20415234565735,0.0,0.0,0.0,0.75,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,9.42581939697266,0.0,0.0,601.059997558594,0.0,0.0,0.0520142391324043,0.855325043201447,5.69731140136719,1.0,0.0,0.0,0.0994400382041931,0.0,179.0,0.0323152802884579,1.0,0.0,4.71716976165771,0.0,0.233161211013794,25.1711368560791,0.0,0.0,3.21429538726807,0.0,0.0,0.0,1261.48596191406,0.00932861771434546,27.1703758239746,0.0,2.48804807662964,382.0,0.0,0.0,36.074161529541,0.0,1.39613258838654,0.122617043554783,0.0,1.0,41.2214813232422,0.5,0.823575437068939,0.0,0.0,1496.51354980469,37.2580032348633,0.0,1.34275674819946,0.45406386256218,5.0,0.0,0.303125232458115,2227.17749023438,5.0,0.0,2.87443280220032,1.0,2239.96362304688,0.0,0.0,0.0,0.0,1770.99816894531,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.792617559432983,3.96540641784668,1.0,1.0,6.01872634887695,0.0,0.0,2.0,0.341001242399216,0.0,0.0,0.0,0.0,-0.259424895048141,0.0,11.9222850799561,0.0,0.276938706636429,0.0,1.97523474693298,1.0,0.0,7.43235731124878,3.58151912689209,0.0,-0.261385858058929,1.65964698791504,0.20412415266037,7.53001356124878,7.44410753250122,0.0,0.0,0.0,2.54656839370728,0.530697226524353,5.61856079101562,3.0,9.46625232696533,0.0714824572205544,0.0,0.0,2.71830129623413,0.0680413842201233,5.48128986358643,4.0,0.0,0.0,0.0,0.0,0.0,3.3772406578064,0.0,0.0,0.0,12.4567470550537,2.36492729187012
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,9.0,136.0,2.08709526062012,0.0,1.0,5.51770114898682,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,5.31624794006348,0.0,0.0,0.0,2.38249540328979,0.0,0.534522473812103,0.0,15.8600549697876,0.512891709804535,0.0,2266.03002929688,0.407229274511337,0.0,0.572006940841675,1.68096351623535,9.0121431350708,0.0,0.0,0.16666667163372,0.598720610141754,0.0,644.0,0.16666667163372,2.0,0.0,7.73906850814819,0.547409534454346,0.193447262048721,28.3234062194824,2.0,0.0,4.76929140090942,0.0,0.0,0.496193736791611,1597.27319335938,0.0962250456213951,29.6604595184326,0.0,3.09532594680786,1945.0,0.0,1.0,40.0991134643555,0.0,2.11736416816711,1.1257266998291,0.0,0.0,37.6530113220215,1.62865054607391,0.959482610225677,0.0,0.0,1850.11791992188,36.9851036071777,0.0,4.95191383361816,0.458404421806335,12.0,0.0,1.37706232070923,2330.04858398438,5.70043992996216,0.0,6.24484920501709,0.0,2140.37939453125,0.0,0.0,0.0,2.0,1986.35803222656,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,34.0,4.0,0.0,0.0,0.0,0.0,35.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.636061012744904,13.4274263381958,1.0,2.0,16.5227203369141,0.0,0.0,5.0,0.394652277231216,0.0,0.0,1.5474466085434,0.0,-0.227085039019585,0.0,18.7338409423828,0.0,0.0654188469052315,0.0,2.38108277320862,2.0,0.0,12.3750476837158,3.77821469306946,0.0,-0.0492792539298534,2.22246408462524,0.16666667163372,11.7762222290039,5.5912127494812,2.0,0.0,0.0,2.40153884887695,0.282117545604706,8.62395191192627,1.0,7.23982620239258,-0.0530009195208549,0.0,0.0,2.70212411880493,0.136082768440247,7.03526210784912,9.0,0.0,0.0,0.0,0.0,0.0,5.55336618423462,0.0,0.0,0.0,20.7270412445068,3.16624927520752
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.67999982833862,70.0,1.34748339653015,0.0,0.0,2.53439998626709,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.67269611358643,0.0,0.0,0.0,0.0,0.0,0.5,0.0,7.6894268989563,0.0,0.0,494.049987792969,0.0360843911767006,0.0,0.0855818763375282,0.249712124466896,4.22248554229736,2.0,0.0,0.0,0.0905647873878479,0.0,185.0,0.0,0.0,0.0,2.85259318351746,0.0,0.020833333954215,16.6289024353027,0.0,0.0,1.9336199760437,0.0,0.0,0.0962250456213951,733.778747558594,0.0,16.99338722229,0.0,1.29321253299713,314.0,0.0,0.0,23.626106262207,0.0,0.795491576194763,0.287457466125488,0.0,0.0,19.491943359375,0.0,0.39181986451149,0.0,0.0,842.078369140625,15.878604888916,0.0,0.534522473812103,0.223214328289032,6.0,0.0,0.397697448730469,1135.83813476562,4.80735492706299,0.0,0.970983564853668,0.0,912.434448242188,0.0,0.0,0.0,0.0,655.700012207031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,1.0,0.0,0.0,0.0,0.0,,2.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.892311334609985,3.96540641784668,0.0,1.0,5.61932992935181,0.0,0.0,0.0,0.402431428432465,0.0,0.0,0.0,0.0,-0.397355079650879,0.0,9.96625518798828,0.0,0.360863924026489,0.0,0.826132595539093,1.0,0.0,6.79202508926392,1.70845210552216,0.0,-0.295625060796738,0.483388423919678,0.0,5.89116859436035,2.593590259552,1.0,0.0,0.0,0.637202382087708,0.0833333358168602,4.77128791809082,0.0,3.10000276565552,0.218632310628891,0.0,0.0,0.604162633419037,0.0,3.78574156761169,4.0,0.0,0.0,0.0,0.0,0.0,2.86263370513916,0.0,0.0,0.0,10.5155553817749,1.83369731903076
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,8.39273357391357,116.0,1.4756852388382,0.0,0.0,5.5,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.09288930892944,0.0,0.944940805435181,0.0,0.0,0.0,0.412740916013718,0.0,13.5314903259277,0.0,0.0,1094.10998535156,0.0,0.0,0.0486111119389534,0.887907803058624,7.69405603408813,3.0,0.0,0.0,0.0942388847470284,0.0,446.0,0.0323152802884579,0.0,0.0,5.84090280532837,0.0,0.148494318127632,41.7383232116699,0.0,0.0,3.91054916381836,0.0,0.0,0.0,1637.87683105469,0.00932861771434546,37.339729309082,0.0,2.6632125377655,1268.0,0.0,0.0,50.3307647705078,0.0,1.45293772220612,0.151374712586403,0.0,0.0,57.7764625549316,0.200000002980232,0.72405070066452,0.0,0.0,1873.62878417969,56.3707275390625,0.0,0.764521598815918,0.344167679548264,6.0,0.0,0.289266437292099,2577.07470703125,5.52356195449829,0.0,2.71335864067078,0.0,2492.36206054688,0.0,0.0,0.0,0.0,2231.55932617188,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.0,2.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.603503525257111,3.96540641784668,0.0,2.0,5.2049355506897,0.0,0.0,2.0,0.707091867923737,0.0,0.0,0.0,0.0,-0.598640203475952,0.0,17.0351696014404,0.0,0.618896842002869,0.0,2.38962864875793,2.0,0.0,10.8136987686157,3.82744979858398,1.0,-0.718420326709747,1.56691825389862,0.20412415266037,10.3543910980225,7.00676155090332,1.0,0.0,0.0,2.12365484237671,0.367851138114929,7.44093608856201,2.0,8.21118927001953,0.61362761259079,0.0,0.0,2.04141855239868,0.0833333358168602,6.60300874710083,4.0,0.0,0.0,0.0,0.0,0.0,4.18325662612915,0.0,0.0,0.0,19.3263893127441,2.72118449211121
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,5.671875,58.0,0.514425337314606,0.0,2.0,3.70370364189148,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.577350258827209,0.0,7.48732471466064,0.0,0.0,469.029998779297,0.0,0.0,0.0277777779847383,0.199535593390465,4.19900417327881,0.0,0.0,0.0,0.0263114888221025,0.0,172.0,0.0,1.0,0.0,2.68279314041138,0.0,0.0138888889923692,15.3234071731567,0.0,0.0,1.54028749465942,0.0,0.0,0.0,577.852966308594,0.0,14.3283681869507,0.0,0.875606000423431,274.0,0.0,0.0,18.434928894043,0.0,0.562857329845428,0.0833333358168602,0.0,0.0,17.6567363739014,0.0,0.239338234066963,0.0,0.0,622.098754882812,12.9925518035889,0.0,1.53778803348541,0.0983586758375168,5.0,0.0,0.131445854902267,752.699890136719,4.70043992996216,0.0,0.552604734897614,1.0,669.858520507812,0.0,0.0,0.0,0.0,463.675109863281,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.560598909854889,5.03405094146729,1.0,1.0,8.10121250152588,0.0,0.0,2.0,0.326969474554062,0.0,0.0,0.0,0.0,-0.202349692583084,0.0,9.68179798126221,0.0,0.0776524692773819,0.0,0.6910440325737,0.0,0.0,6.23638200759888,1.42846834659576,0.0,-0.00718582887202501,0.327908039093018,0.0,5.13946437835693,1.67441380023956,1.0,0.0,0.0,0.329024136066437,0.117851130664349,3.87827062606812,1.0,2.04430079460144,-0.00793563667684793,0.0,0.0,0.336629718542099,0.0,2.6167004108429,4.0,0.0,0.0,0.0,0.0,0.0,2.04807662963867,0.0,0.0,0.0,11.0769233703613,1.20447516441345
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,1.0,20.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27964496612549,0.0,0.0,4.03999996185303,0.0,0.0,0.0,1.4578629732132,1.88982236385345,0.0,0.0,0.0,0.0,0.0,12.0,0.275510191917419,0.0,0.0,2.57142853736877,0.0,0.0,29.6403045654297,0.0,0.0,0.0,0.0,0.0,0.0,198.49528503418,0.0,10.4369974136353,0.0,0.0,16.0,0.0,0.0,40.1453018188477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,189.3271484375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,190.608612060547,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.616935908794403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.222923904657364,0.0,0.0,0.0,0.0,-0.173871904611588,0.0,4.5,0.0,0.0624099485576153,0.0,2.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,5.55765581130981,78.0,1.07689714431763,0.0,0.0,4.42361116409302,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,1.21644043922424,0.0,0.0,0.0,8.78493499755859,0.0,0.0,489.059997558594,0.0,0.0,0.0277777779847383,0.560337424278259,4.42716836929321,0.0,0.0,0.0,0.0263114888221025,0.0,200.0,0.0134987309575081,1.0,0.0,3.35431790351868,0.0,0.080435648560524,22.0005779266357,0.0,0.0,1.80258059501648,0.0,0.0,0.0,706.29638671875,0.00449957698583603,18.9083728790283,0.0,0.967251718044281,457.0,0.0,0.0,31.0507774353027,0.0,0.630167424678802,0.0833333358168602,0.0,1.0,26.3179130554199,0.5,0.270296722650528,0.0,0.0,784.760131835938,21.8196353912354,0.0,1.40537643432617,0.14745432138443,5.0,0.0,0.100592233240604,1021.42913818359,5.0,0.0,1.65096366405487,0.0,933.098510742188,0.0,0.0,0.0,0.28571429848671,731.449401855469,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,21.0,2.0,0.0,0.0,0.0,0.0,35.8300018310547,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.76752495765686,3.53277564048767,0.0,1.0,5.77497339248657,0.0,0.0,1.0,0.468754917383194,0.0,0.0,1.51967132091522,0.0,-0.378765612840652,0.0,12.3449354171753,0.0,0.24727563560009,0.0,2.283522605896,0.0,0.0,7.30354881286621,3.39971566200256,0.0,-0.0835680961608887,0.73736035823822,0.288675129413605,7.55258321762085,3.26556587219238,0.0,0.0,3.0,0.559092283248901,0.668714940547943,4.85074377059937,0.0,4.3537712097168,-0.103376008570194,0.0,0.0,0.601892173290253,0.144337564706802,3.08958840370178,4.0,0.0,0.0,0.0,0.0,0.0,2.51276445388794,0.0,0.0,0.0,14.0625,1.39882230758667
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,7.40816307067871,52.0,0.301776707172394,0.0,5.0,6.12244892120361,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,10.4726762771606,0.0,0.0,805.049987792969,0.0,0.0,0.0,1.09599328041077,7.33403301239014,0.0,0.0,0.0,0.0,0.0,138.0,0.16778901219368,0.0,0.0,6.33054780960083,0.0,0.0,32.4548568725586,0.0,0.0,5.16705656051636,0.0,0.0,0.0,790.868957519531,0.0,32.3120613098145,0.0,3.89250564575195,276.0,0.0,0.0,39.5359992980957,0.0,2.96262621879578,0.0,0.0,0.0,30.4156894683838,0.409913837909698,1.43813097476959,0.0,0.0,822.57568359375,25.4972801208496,0.0,4.15736055374146,0.740656554698944,0.0,0.0,0.0,928.455749511719,4.70043992996216,0.0,0.0,2.0,893.053466796875,0.0,0.0,0.0,0.0,784.805786132812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,86.7099990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.661527037620544,2.89720273017883,0.0,0.0,0.0,0.0,0.0,6.0,0.286580353975296,0.0,0.0,0.0,0.0,-0.242748066782951,0.0,10.1568546295166,0.0,0.2088283598423,0.0,0.926776707172394,0.0,0.0,6.1819806098938,1.43566012382507,0.0,-0.118126168847084,1.8405876159668,0.176776692271233,4.76776695251465,2.17049503326416,1.0,0.0,0.0,2.75828766822815,0.0,3.12132024765015,1.0,2.00888347625732,-0.00190092669799924,0.0,0.0,2.76215481758118,0.0,2.18566012382507,0.0,0.0,0.0,0.0,0.0,0.0,1.45710682868958,0.0,0.0,2.0,13.0,0.592830061912537
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,4.83555555343628,100.0,2.16496467590332,0.0,2.0,2.40000009536743,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.67623996734619,0.0,0.0,0.0,1.67081260681152,0.0,0.0,0.0,9.32060432434082,0.0,0.0,594.059997558594,0.10416666418314,0.0,0.145582914352417,0.55030745267868,5.5963716506958,1.0,0.0,0.0,0.162817075848579,0.0,246.0,0.0119047621265054,1.0,0.0,4.34232664108276,0.0,0.104725830256939,23.2730026245117,2.0,0.25,3.23851728439331,0.0,0.0,0.201184466481209,981.357421875,0.0,22.9904937744141,0.0,2.42321848869324,555.0,0.0,0.0,38.5317687988281,0.0,1.42742276191711,0.493120849132538,0.0,0.0,31.6523418426514,0.0,0.812174081802368,0.0,0.0,1186.80590820312,31.0123291015625,0.0,0.0,0.47149869799614,5.0,0.0,0.789246201515198,1728.79443359375,5.16992521286011,0.0,0.0,0.0,1542.90002441406,0.0,1.0,0.0,0.0,1354.5654296875,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.868324398994446,4.87876176834106,0.0,0.0,12.2839937210083,0.0,0.0,2.0,0.61980938911438,0.0,0.0,1.32454168796539,0.0,-0.47565495967865,0.0,12.7507123947144,0.0,0.274719446897507,0.0,1.94868838787079,2.0,0.0,8.60528469085693,3.24401473999023,0.0,-0.10408503562212,1.15677285194397,0.25,8.35424041748047,5.9260950088501,2.0,0.0,2.0,1.69709599018097,0.247193872928619,6.66306924819946,0.0,8.07156562805176,0.0108337011188269,0.0,0.0,1.81945860385895,0.0,6.06377601623535,3.0,0.0,0.0,0.0,0.0,0.0,4.66369438171387,0.0,0.0,0.0,13.0050001144409,3.0883526802063
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,4.0,42.0,0.0,0.0,0.0,3.70247936248779,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,1.0,0.70710676908493,0.0,7.10682487487793,0.0,0.0,271.059997558594,0.0,0.0,0.0,0.587174296379089,4.25034856796265,0.0,0.0,0.0,0.0,0.0,70.0,0.0612678863108158,0.0,0.0,3.18897604942322,0.0,0.0,24.4615612030029,0.0,0.0,2.13226652145386,0.0,0.0,0.0,367.042053222656,0.0,24.2630100250244,0.0,1.02398812770844,122.0,0.0,0.0,26.8959255218506,0.0,0.354670852422714,0.0,0.0,0.0,20.346492767334,0.646330416202545,0.0,0.0,0.0,374.647430419922,15.4393062591553,0.0,0.0,0.0,0.0,0.0,0.0,444.134765625,4.32192802429199,0.0,1.19055080413818,0.0,382.892211914062,0.0,0.0,0.0,0.0,268.755554199219,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,94.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.678141891956329,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.417277187108994,0.0,0.0,0.0,0.0,-0.369916975498199,0.0,8.19867038726807,0.0,0.349547892808914,0.0,1.33502495288849,0.0,0.0,4.53782272338867,1.94841480255127,0.0,-0.282145082950592,1.01645171642303,0.176776692271233,4.11573791503906,2.64946508407593,1.0,0.0,0.0,1.08075726032257,0.0,2.608154296875,1.0,1.86913502216339,0.11801590025425,0.0,0.0,0.594219148159027,0.0,1.5242737531662,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,1.0,10.0,0.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,8.13148307800293,124.0,2.19868588447571,0.0,0.0,5.25,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.48384094238281,0.0,1.62865054607391,0.0,1.50699305534363,0.0,0.730296730995178,0.0,12.2593088150024,0.0,0.0,472.100006103516,0.0,0.0,0.0481125228106976,0.727733850479126,6.53469562530518,0.0,0.0,0.0,0.0817336365580559,0.0,465.0,0.0134987309575081,2.0,0.0,4.89344024658203,0.0,0.116858467459679,40.4512176513672,0.0,0.0,3.17750811576843,0.0,0.0,0.0,1216.50219726562,0.00449957698583603,31.2985782623291,0.0,2.01516962051392,1421.0,0.0,0.0,51.6930084228516,0.0,1.30798602104187,0.136082768440247,0.0,0.0,52.8098297119141,0.0,0.613401293754578,0.0,0.0,1424.49877929688,49.9362373352051,0.0,0.0,0.331163734197617,10.0,0.0,0.276854544878006,1982.07556152344,5.58496236801147,0.0,0.0,0.0,2007.41613769531,0.0,0.0,0.0,0.0,1684.88427734375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,80.6699981689453,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.83555680513382,4.52188587188721,1.0,1.0,14.4383792877197,0.0,0.0,1.0,0.671149611473083,0.0,0.0,1.46579539775848,0.0,-0.316678464412689,0.0,18.0685501098633,0.0,0.0776693597435951,0.0,3.05568814277649,0.0,0.0,11.0912427902222,5.11621618270874,1.0,0.0330509319901466,1.24337410926819,0.288675129413605,11.3438882827759,6.55718564987183,1.0,0.0,3.0,1.37565720081329,0.878584921360016,7.9840874671936,3.0,9.29257202148438,-0.3865966796875,0.0,0.0,1.51420867443085,0.144337564706802,6.15186405181885,6.0,0.0,0.0,0.0,0.0,0.0,5.14406204223633,0.0,0.0,0.0,20.3136005401611,3.12564563751221
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,5.36507940292358,74.0,1.38631558418274,,0.0,2.76543211936951,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,3.14734530448914,,0.0,0.0,0.0,,0.5,,8.3441276550293,0.0,0.0,519.030029296875,0.0,,0.0518340393900871,0.255252510309219,4.62404251098633,0.0,,0.0,0.0675251036882401,,194.0,0.0,2.0,0.0,3.08552765846252,0.0,0.0410666055977345,16.9089260101318,0.0,0.0,2.14216327667236,2.0,,0.0,846.215026855469,0.0,17.3286457061768,0.0,1.42868208885193,362.0,,0.0,23.5455856323242,,0.969816863536835,0.151374712586403,,0.0,23.1587371826172,0.0,0.464180260896683,0.0,0.0,968.264526367188,18.9928302764893,0.0,1.07576775550842,0.250395506620407,8.0,,0.251375645399094,1294.69812011719,4.90689039230347,,1.01626551151276,0.0,1243.97448730469,0.0,0.0,,0.0,913.325561523438,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,21.0,1.0,0.0,0.0,,,41.8199996948242,1.0,0.0,,,0.0,,0.0,0.0,,1.0,0.699252307415009,8.73702907562256,0.0,1.0,11.1401453018188,,,0.0,0.27905410528183,0.0,0.0,0.0,,-0.258491635322571,0.0,10.6733617782593,,0.199997544288635,0.0,0.75809121131897,0.0,0.0,7.30886173248291,1.81439781188965,,-0.0879223123192787,0.570337891578674,0.0,6.14849710464478,2.83498930931091,1.0,,0.0,0.765579283237457,0.136082768440247,5.12524175643921,0.0,3.97108125686646,0.00060497474623844,,,0.857429087162018,0.0,4.04780149459839,7.0,0.0,0.0,,,0.0,3.36411070823669,,,,11.484375,2.09264492988586
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.34375,30.0,0.0,,0.0,1.5,0.0,,,0.333333343267441,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,4.5206446647644,0.0,0.0,102.01000213623,0.0,,0.0320750139653683,0.188982233405113,2.4776303768158,,,0.0,0.0363696478307247,,45.0,0.0,0.0,0.0,1.73200392723083,0.0,0.0,14.7127532958984,0.0,0.0,0.985086858272552,0.0,,0.0,338.915740966797,0.0,8.95173740386963,0.0,0.560145676136017,42.0,,0.0,11.9034748077393,,0.31843826174736,0.102062076330185,,,8.90347480773926,0.0,0.0727392956614494,0.0,0.0,351.276214599609,2.95173740386963,0.0,0.0,0.0,6.0,,0.102062076330185,386.591156005859,3.80735492706299,,0.0,0.0,229.686569213867,,,,0.0,38.188850402832,0.25,0.0,,,0.0,0.0,0.0,,0.0,0.0,5.0,0.0,,0.0,,,0.0,1.0,0.0,,,0.0,,,0.0,,,0.436286270618439,6.08364343643188,0.0,0.0,3.04182171821594,,,0.0,0.0253398139029741,,,0.0,,-0.00822960771620274,,5.11288404464722,,-0.0041178073734045,0.0,0.288675129413605,0.0,,3.3938467502594,0.40824830532074,,-0.000310150673612952,0.218217894434929,0.0,2.74318218231201,0.433012694120407,,,,0.188982233405113,0.0,1.89384686946869,,0.40824830532074,-1.23409672596608e-05,,,0.145478591322899,0.0,1.30671286582947,5.0,,0.0,,,0.0,0.901047587394714,,,,5.14285707473755,0.20412415266037
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,7.35626983642578,154.0,4.49253940582275,0.0,11.0,3.33615493774414,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.27739477157593,0.0,0.409913837909698,0.0,5.83534479141235,0.0,0.0,0.0,17.6223011016846,0.0,0.0,4198.02978515625,0.0833333358168602,0.0,0.393634557723999,2.44885730743408,11.6528759002686,0.0,0.0,0.0,0.943473696708679,0.0,603.0,0.235702261328697,0.0,0.0,11.2231683731079,0.0,1.02234101295471,29.3234062194824,6.0,0.0,10.211859703064,0.0,0.0,0.0833333358168602,2401.64306640625,0.203263133764267,30.9962768554688,0.0,8.7630443572998,1772.0,0.0,2.0,49.1028366088867,0.0,7.03657674789429,0.393634557723999,0.0,0.0,54.328369140625,0.520020961761475,5.27171230316162,0.0,0.0,2983.21728515625,49.328369140625,0.0,7.54717350006104,4.11148309707642,0.0,0.0,0.976046919822693,4688.267578125,5.75488758087158,0.0,6.02293872833252,12.0,5092.56982421875,0.0,0.0,0.0,2.11247396469116,4363.2294921875,0.5,0.0,0.0,0.0,0.25,0.0,0.0,0.0,2.0,0.0,53.0,3.0,0.0,0.0,0.0,0.0,57.5299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.866847097873688,13.497633934021,1.0,1.0,25.3226547241211,0.0,0.0,3.0,0.267301738262177,0.0,0.0,7.3121509552002,0.0,-0.116824418306351,0.0,19.3969764709473,0.0,-0.0112868472933769,0.0,2.95213150978088,7.0,0.0,12.7536916732788,6.93012809753418,0.0,-0.00525162275880575,6.48212814331055,0.235702261328697,12.7133007049561,11.8592329025269,0.0,0.0,0.0,11.4271841049194,1.02234101295471,10.8875417709351,1.0,17.4724674224854,-0.000274349440587685,0.0,0.0,16.3264007568359,0.203263133764267,9.24518871307373,0.0,0.0,0.0,0.0,0.0,0.0,7.76904773712158,0.0,0.0,0.0,20.2800006866455,5.68195104598999
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,10.6837606430054,136.0,2.50060105323792,0.0,3.0,5.75778532028198,0.142857149243355,0.0,0.0,0.875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.24218940734863,0.0,0.0,0.0,0.0,0.0,0.908560276031494,0.0,15.9787864685059,0.0,0.0,1899.07995605469,0.0645497217774391,0.0,0.114182732999325,0.675431251525879,8.90849208831787,1.0,0.0,0.0,0.145061954855919,0.0,665.0,0.0,1.0,0.0,6.35760688781738,0.0,0.0734880417585373,38.8905944824219,0.0,0.0,4.47845315933228,0.0,0.0,0.117851130664349,1679.76818847656,0.0,34.6886711120605,0.0,2.99605178833008,2067.0,0.0,0.0,48.3285636901855,0.0,1.93850481510162,0.318041384220123,0.0,2.0,50.1582832336426,0.200000002980232,1.08461558818817,0.0,0.0,1934.95239257812,45.8195114135742,0.0,2.77119731903076,0.601916432380676,11.0,0.0,0.441747069358826,2607.95239257812,5.75488758087158,0.0,2.05043816566467,1.0,2534.701171875,0.0,0.0,0.0,0.0,2282.53393554688,0.466666668653488,0.0,0.0,0.0,0.0,0.669432938098907,0.0,0.0,0.0,0.0,40.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.855323314666748,12.3567848205566,0.0,1.0,16.3070964813232,0.0,0.0,3.0,0.705131709575653,0.0,0.0,0.0,0.0,-0.448169529438019,0.0,19.2254047393799,0.0,0.0666452944278717,0.0,1.50066709518433,1.0,0.0,13.1177234649658,3.73083829879761,1.0,0.138980746269226,1.32937717437744,0.0,11.202486038208,5.7233247756958,3.0,0.0,0.0,1.67420542240143,0.303155303001404,9.61874580383301,1.0,7.30600070953369,-0.152998298406601,0.0,0.0,1.77848434448242,0.0,7.59929370880127,8.0,0.0,0.0,0.0,0.0,0.0,5.8189582824707,0.0,0.0,0.0,21.7027339935303,3.78682804107666
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,3.80622839927673,56.0,0.0,0.0,0.0,2.77777767181396,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,1.0,1.0,1.63299322128296,0.0,8.82214546203613,0.0,0.0,229.080001831055,0.0,0.0,0.0,2.16845107078552,4.27369785308838,0.0,0.0,0.0,0.0,0.0,86.0,0.447214275598526,0.0,0.0,4.76484298706055,0.0,0.377528458833694,43.8865509033203,0.0,0.0,2.31156826019287,0.0,0.0,0.0,528.940979003906,0.132213309407234,26.7360820770264,0.0,1.21872746944427,185.0,0.0,0.0,56.8170166015625,0.0,0.538121998310089,0.0,0.0,0.0,51.2801818847656,0.25,0.0,0.0,0.0,579.542602539062,41.0520553588867,0.0,0.0,0.0,0.0,0.0,0.0,764.9052734375,4.58496236801147,0.0,0.666666686534882,0.0,659.521057128906,0.0,0.0,0.0,0.5,464.619964599609,0.400000005960464,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,65.5699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.530198156833649,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.704494714736938,0.0,0.0,0.0,0.0,-0.361801147460938,0.0,9.99156379699707,0.0,0.00805314723402262,0.0,2.31294894218445,1.0,0.0,5.27602100372314,4.10631465911865,3.0,-0.225631818175316,2.17930173873901,0.433012694120407,5.44885015487671,5.50168991088867,2.0,0.0,0.0,2.579829454422,0.709305644035339,3.95977830886841,1.0,5.88670253753662,0.352173954248428,0.0,0.0,2.66908669471741,0.216506347060204,1.90775752067566,0.0,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,12.0,0.0
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,8.58501815795898,102.0,2.29967975616455,0.0,3.0,4.48753452301025,0.0,0.0,2.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.17979383468628,0.0,0.16666667163372,0.0,0.0,0.0,0.577350258827209,0.0,12.1523876190186,0.0,0.0,1344.06994628906,0.0322748608887196,0.0,0.0956167653203011,0.34454944729805,6.85977077484131,1.0,0.0,0.0,0.12275443226099,0.0,360.0,0.0,0.0,0.0,4.55622959136963,0.0,0.0646115019917488,24.7633590698242,0.0,0.0,3.08841872215271,0.0,0.0,0.0785674229264259,1243.20520019531,0.0,24.8240356445312,0.0,2.01892852783203,944.0,0.0,0.0,34.2592124938965,0.0,1.29169356822968,0.295360922813416,0.0,1.0,34.4853324890137,0.0909090936183929,0.744679570198059,0.0,0.0,1436.88830566406,36.3665313720703,0.0,2.31448364257812,0.439144015312195,6.0,0.0,0.509192645549774,1978.05712890625,5.39231729507446,0.0,1.78482556343079,2.0,1958.98767089844,0.0,0.0,0.0,0.0,1813.93151855469,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.944940805435181,0.0,0.0,1.5,0.0,0.0,0.0,0.0,2.0,0.782184898853302,5.97891187667847,0.0,2.0,9.36579990386963,0.0,0.0,2.0,0.563475012779236,0.0,0.0,0.0,0.0,-0.564393401145935,0.0,15.2422761917114,0.0,0.566846787929535,0.0,1.10490465164185,1.0,0.0,10.16823387146,2.64256739616394,0.0,-0.520853102207184,0.781716525554657,0.0,8.50371170043945,4.56873512268066,1.0,0.0,0.0,1.13643515110016,0.247525274753571,6.93421602249146,0.0,6.4831428527832,0.440394252538681,0.0,0.0,1.28214597702026,0.0,5.66351318359375,4.0,0.0,0.0,0.0,0.0,0.0,4.46563529968262,0.0,0.0,0.0,17.3553714752197,3.27417540550232
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,8.90909099578857,112.0,2.03072142601013,0.0,4.0,5.5,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.53277564048767,0.0,1.44224953651428,0.0,1.63299322128296,0.0,0.0,0.0,12.7255487442017,0.0,0.0,790.109985351562,0.0,0.0,0.020833333954215,0.588813781738281,7.01411056518555,0.0,0.0,0.0,0.0383675172924995,0.0,309.0,0.0134987309575081,1.0,0.0,4.92907810211182,0.0,0.114049226045609,39.3967247009277,0.0,0.0,3.12361669540405,0.0,0.0,0.0,1184.12048339844,0.00449957698583603,29.7418823242188,0.0,2.28157877922058,1082.0,0.0,0.0,45.4100112915039,0.0,1.5752956867218,0.0555555559694767,0.0,1.0,47.4729919433594,0.0,0.927684962749481,0.0,0.0,1376.68359375,56.1204414367676,0.0,1.78549027442932,0.411104530096054,5.0,0.0,0.124002821743488,1908.01538085938,5.52356195449829,0.0,0.777652323246002,1.0,2167.85717773438,0.0,0.0,0.0,0.125,2153.13745117188,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,1.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.818180620670319,4.84461307525635,0.0,0.0,8.86262512207031,0.0,0.0,5.0,0.516446053981781,0.0,0.0,1.37001347541809,0.0,-0.220529720187187,0.0,17.7840919494629,0.0,-0.0224957801401615,0.0,2.72697305679321,0.0,0.0,10.6284465789795,4.56718683242798,1.0,0.163731664419174,1.13761103153229,0.288675129413605,10.2648763656616,6.19432258605957,0.0,0.0,3.0,1.60648703575134,0.851455628871918,6.90275955200195,4.0,9.86476612091064,-0.0129569862037897,0.0,0.0,2.05003142356873,0.144337564706802,5.49538612365723,2.0,0.0,0.0,0.0,0.0,0.0,4.86656904220581,0.0,0.0,0.0,21.043478012085,3.78215932846069
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.93877553939819,48.0,0.111111111938953,0.0,0.0,1.75,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.73205089569092,0.0,0.0,439.010009765625,0.0,0.0,0.020833333954215,0.516346037387848,3.44337558746338,0.0,0.0,0.0,0.0745281279087067,0.0,80.0,0.0,3.0,0.0,2.79305505752563,0.0,0.131445854902267,10.3599882125854,0.0,0.0,1.88237142562866,0.0,0.0,0.0,575.280090332031,0.0,10.1661853790283,0.0,0.982852399349213,111.0,0.0,0.0,14.3323707580566,0.0,0.630813658237457,0.0555555559694767,0.0,0.0,13.498556137085,0.766309440135956,0.205973982810974,0.0,0.0,632.276123046875,6.33237028121948,0.0,2.44948983192444,0.0328614637255669,3.0,0.0,0.222222223877907,832.702697753906,4.32192802429199,0.0,5.42161178588867,0.0,699.80517578125,0.0,0.0,0.0,0.0,288.913543701172,0.400000005960464,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0,0.0,26.0200004577637,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.509430050849915,0.333333343267441,0.0,0.0,5.65685415267944,0.0,0.0,3.0,0.0189050417393446,0.0,0.0,0.0,0.0,-0.00777870789170265,0.0,7.72361469268799,0.0,-0.00169519090559334,0.0,0.942809045314789,0.0,0.0,4.60906076431274,2.15380668640137,0.0,0.000671955232974142,1.01162731647491,0.0,4.380539894104,2.17273211479187,0.0,0.0,0.0,0.882540822029114,0.333333343267441,3.42994904518127,0.0,3.37359476089478,0.0014538960531354,0.0,0.0,1.17420744895935,0.0,2.10210156440735,2.0,0.0,0.0,0.0,0.0,0.0,1.57683420181274,0.0,0.0,0.0,8.10000038146973,0.601579308509827
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,1.0,20.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.647939085960388,1.51185786724091,0.0,0.0,0.0,0.0,0.0,12.0,0.0918367356061935,0.0,0.0,1.57142853736877,0.0,0.0,23.4295959472656,0.0,0.0,0.0,0.0,0.0,0.0,117.402870178223,0.0,9.06704521179199,0.0,0.0,16.0,0.0,0.0,29.8908538818359,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,110.674240112305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,113.677749633789,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.603134989738464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.274052321910858,0.0,0.0,0.0,0.0,-0.213030725717545,0.0,4.5,0.0,0.0760045647621155,0.0,2.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,7.2664361000061,116.0,2.2491466999054,0.0,0.0,3.44047069549561,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5395290851593,0.0,0.0,0.0,3.29876971244812,0.0,0.0,0.0,12.960280418396,0.0,0.0,834.049987792969,0.0,0.0,0.0748005658388138,0.821686208248138,7.36636352539062,0.0,0.0,0.0,0.100394360721111,0.0,333.0,0.0279508493840694,3.0,0.0,5.66793870925903,0.0,0.213764876127243,38.9199523925781,1.0,0.0,4.08555698394775,0.0,0.0,0.0,1720.2841796875,0.0267026145011187,28.9003086090088,0.0,2.80778479576111,942.0,0.0,0.0,43.4955825805664,0.0,1.93493592739105,0.268728733062744,0.0,0.0,50.4159812927246,0.0,1.02913534641266,0.0,0.0,2049.92797851562,51.8389778137207,0.0,0.0,0.573522448539734,10.0,0.0,0.301031023263931,2945.77465820312,5.45943164825439,0.0,0.0,0.0,3230.16455078125,0.0,0.0,0.0,0.0,2997.294921875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.672070026397705,14.0052347183228,2.0,0.0,18.0313930511475,0.0,0.0,0.0,0.293274015188217,2.0,0.0,4.18404912948608,0.0,-0.160541728138924,0.0,15.5791397094727,0.0,0.104362353682518,0.0,1.52712869644165,0.0,0.0,10.6200456619263,4.19486522674561,2.0,-0.178412735462189,1.76092565059662,0.0962250456213951,9.52598857879639,7.2463264465332,0.0,0.0,0.0,2.47250819206238,0.688258171081543,8.29075717926025,0.0,10.7125568389893,0.157623410224915,0.0,0.0,3.08598327636719,0.135508760809898,6.78583812713623,11.0,0.0,0.0,0.0,0.0,0.0,5.46850252151489,0.0,0.0,0.0,16.84375,3.35092282295227
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,4.7039999961853,84.0,1.10520613193512,0.0,2.0,2.6514048576355,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,1.10520946979523,0.0,0.333333343267441,0.0,10.1212186813354,0.0,0.0,721.039978027344,0.0322748608887196,0.0,0.128325432538986,1.33302557468414,5.56661176681519,0.0,0.0,0.0,0.176137447357178,0.0,214.0,0.176776692271233,1.0,0.0,4.99769687652588,0.0,0.190184742212296,25.6216793060303,0.0,0.0,3.02722191810608,0.0,0.0,0.0833333358168602,996.79443359375,0.0322748608887196,20.5017585754395,0.0,1.79151511192322,436.0,0.0,1.0,31.2838649749756,0.0,1.13378620147705,0.392258912324905,0.0,1.0,32.6190643310547,0.5,0.570277631282806,0.0,0.0,1148.994140625,19.72265625,0.0,2.32680511474609,0.344573110342026,5.0,0.0,0.603056311607361,1594.14123535156,5.0,0.0,1.53261888027191,0.0,1359.8828125,0.0,0.0,0.0,2.0,913.11376953125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,23.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.647404074668884,5.51854038238525,1.0,1.0,7.22055578231812,0.0,0.0,4.0,0.305003017187119,0.0,0.0,1.52020657062531,0.0,-0.0886966586112976,0.0,11.7591485977173,0.0,-0.0664209350943565,0.0,1.78617906570435,0.0,0.0,7.50483703613281,3.78752446174622,1.0,-0.0134287076070905,1.69994032382965,0.20412415266037,7.3335337638855,4.76312971115112,1.0,0.0,0.0,1.79290997982025,0.603553414344788,5.99384927749634,1.0,5.45409536361694,0.0121469367295504,0.0,0.0,1.7035984992981,0.117851130664349,4.12720775604248,4.0,0.0,0.0,0.0,0.0,0.0,3.02738237380981,0.0,0.0,0.0,12.4567470550537,1.78807926177979
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,6.51878690719604,154.0,4.29583835601807,0.0,5.0,2.9512140750885,0.685006737709045,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,13.5745048522949,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,14.6900577545166,0.129099443554878,0.0,2054.07006835938,0.149071201682091,0.0,0.483115047216415,1.22196161746979,9.27833366394043,0.0,0.0,0.288675129413605,0.755220532417297,0.0,534.0,0.0,1.0,0.0,8.09466457366943,0.16666667163372,0.324476182460785,30.9054145812988,1.0,0.0,6.15674209594727,0.0,0.0,0.19245009124279,1899.03576660156,0.0,33.0737266540527,0.0,4.78015518188477,1537.0,0.0,0.0,49.426815032959,0.0,3.37702131271362,0.747084856033325,0.0,3.0,52.0220603942871,0.0,2.20120310783386,0.0,0.0,2385.31518554688,52.8895721435547,0.0,1.49277532100677,1.32801043987274,6.0,0.0,1.42468857765198,3531.7734375,5.70043992996216,0.0,1.60201346874237,6.0,3513.37939453125,0.0,0.0,0.0,0.0,3237.10498046875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.806601583957672,6.56171941757202,1.0,2.0,23.052490234375,0.0,0.0,3.0,0.658609807491302,0.0,0.0,0.0,0.0,-0.23750464618206,0.0,18.1624069213867,0.0,-0.124323338270187,0.0,2.31368446350098,4.0,0.0,12.4355611801147,5.76719188690186,0.0,-0.154291987419128,2.77030611038208,0.0,12.3126316070557,9.28699684143066,0.0,0.0,1.0,3.90453624725342,0.810043215751648,10.5243587493896,2.0,13.8408708572388,0.286051571369171,0.0,0.0,4.88445854187012,0.0,9.19651889801025,2.0,0.0,0.0,0.0,0.0,0.0,7.54474592208862,0.0,0.0,0.0,18.0555553436279,5.85086727142334
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,6.18549346923828,100.0,2.04972124099731,0.0,0.0,2.88000011444092,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.3226308822632,0.0,0.0,1179.02001953125,0.0333333350718021,0.0,0.164150029420853,0.534113764762878,6.55828380584717,0.0,0.0,0.0,0.181379377841949,0.0,314.0,0.0,2.0,0.0,4.87072896957397,0.0,0.166297644376755,19.7199764251709,0.0,0.0,3.7508020401001,0.0,0.0,0.0785674229264259,1412.80847167969,0.0,22.0247287750244,0.0,2.5759642124176,688.0,0.0,0.0,30.3294811248779,0.0,1.72290027141571,0.451980829238892,0.0,2.0,29.9971122741699,0.333333343267441,0.924260079860687,0.0,0.0,1666.41394042969,26.3294811248779,0.0,4.42956924438477,0.5450399518013,12.0,0.0,0.532351434230804,2350.83618164062,5.24792766571045,0.0,2.74635624885559,1.0,2253.35498046875,0.0,0.0,0.0,0.0,1887.90637207031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.861065924167633,14.4383573532104,0.0,1.0,14.3306255340576,0.0,0.0,0.0,0.121351160109043,0.0,0.0,0.0,0.0,-0.0363325290381908,0.0,13.2422761917114,0.0,-0.0586581453680992,0.0,0.990399062633514,1.0,0.0,9.2708568572998,2.97240233421326,0.0,0.0335275791585445,1.39080572128296,0.0,8.07782554626465,4.86047220230103,0.0,0.0,0.0,1.92098355293274,0.40432870388031,7.23502588272095,0.0,6.7983341217041,0.00127324962522835,0.0,0.0,2.28311467170715,0.0,5.8915319442749,10.0,0.0,0.0,0.0,0.0,0.0,4.67290782928467,0.0,0.0,0.0,13.9591836929321,2.86039996147156
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,5.91499996185303,70.0,0.747427940368652,0.0,2.0,3.5,0.0,0.0,3.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.08567523956299,0.0,1.43247032165527,0.0,0.0,0.0,0.961124539375305,0.0,8.22705173492432,0.0,0.0,519.049987792969,0.0,0.0,0.020833333954215,0.310001134872437,4.47955131530762,0.0,0.0,0.0,0.0383675172924995,0.0,202.0,0.0,1.0,0.0,2.99902367591858,0.0,0.0427564010024071,18.8723449707031,0.0,0.0,1.74266445636749,0.0,0.0,0.0,671.811584472656,0.0,16.9925518035889,0.0,1.00013327598572,384.0,0.0,0.0,23.7632961273193,0.0,0.605089843273163,0.0555555559694767,0.0,0.0,26.5340423583984,0.0,0.284876465797424,0.0,0.0,746.199829101562,20.0953884124756,0.0,1.3731781244278,0.115623779594898,5.0,0.0,0.198741674423218,965.649047851562,4.90689039230347,0.0,0.831968307495117,1.0,932.915832519531,0.0,0.0,0.0,0.0,672.465637207031,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,1.0,0.0,0.0,0.0,0.0,86.9899978637695,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.807293593883514,1.96925938129425,1.0,1.0,7.43653535842896,0.0,0.0,2.0,0.463748753070831,0.0,0.0,0.0,0.0,-0.204763993620872,0.0,11.4222850799561,0.0,0.0160555709153414,0.0,1.06622350215912,0.0,0.0,7.05774927139282,2.64976906776428,0.0,0.0289557874202728,0.530334234237671,0.0,6.16468095779419,3.2784628868103,1.0,0.0,0.0,0.55855268239975,0.3900166451931,4.96196317672729,1.0,4.57675981521606,-0.219823092222214,0.0,0.0,0.594223082065582,0.0,3.26786708831787,2.0,0.0,0.0,0.0,0.0,0.0,2.48081135749817,0.0,0.0,0.0,13.0666666030884,1.48509001731873
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.07438039779663,76.0,0.919575989246368,1.0,0.0,4.07679986953735,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.5,0.0,0.0,1.0,0.825481832027435,0.0,10.3642416000366,0.0,0.0,436.079986572266,0.0,0.0,0.0277777779847383,1.09271574020386,6.71707820892334,0.0,0.0,0.0,0.0237628296017647,0.0,220.0,0.111803397536278,0.0,0.0,5.80359888076782,0.0,0.0124225998297334,32.0105018615723,0.0,0.0,4.15885210037231,0.0,0.0,0.0,693.707824707031,0.0,31.4600963592529,0.0,1.84313929080963,473.0,0.0,0.0,39.1643333435059,0.0,1.06243455410004,0.0833333358168602,0.0,0.0,34.4845085144043,0.25,0.536446928977966,0.0,0.0,775.851684570312,26.6522636413574,0.0,1.46059346199036,0.349500179290771,6.0,0.0,0.107038088142872,1011.31475830078,5.0,0.0,0.755928933620453,0.0,941.282531738281,0.0,0.0,0.0,0.0,714.598388671875,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,22.0,2.0,0.0,0.0,0.0,0.0,103.730003356934,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.906171441078186,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.471293717622757,0.0,0.0,0.0,0.0,-0.375673890113831,0.0,12.1817979812622,0.0,0.346277505159378,0.0,1.63090085983276,0.0,0.0,7.50414896011353,3.17546796798706,0.0,-0.249108284711838,1.95733618736267,0.176776692271233,6.74671363830566,3.61139726638794,3.0,0.0,0.0,1.89544641971588,0.16666667163372,5.32280158996582,2.0,3.32441973686218,0.012201658450067,0.0,0.0,1.34018862247467,0.0,3.29462146759033,4.0,0.0,0.0,0.0,0.0,0.0,2.34263110160828,0.0,0.0,0.0,14.0625,1.48297488689423
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,9.27392292022705,126.0,2.14702105522156,0.0,0.0,6.28231477737427,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.04042720794678,0.0,0.0,0.0,1.38199138641357,0.0,0.825481832027435,0.0,13.8894453048706,0.0,0.0,921.090026855469,0.0,0.0,0.0464116781949997,0.728827059268951,7.33368825912476,0.0,0.0,0.0,0.0607335232198238,0.0,592.0,0.0134987309575081,1.0,0.0,5.27263355255127,0.0,0.0852368548512459,40.6767501831055,0.0,0.0,3.28975582122803,0.0,0.0,0.0,1248.28393554688,0.00449957698583603,32.3541069030762,0.0,1.97649586200714,1770.0,0.0,0.0,51.8040962219238,0.0,1.22076666355133,0.151374712586403,0.0,0.0,52.85302734375,0.25,0.569334506988525,0.0,0.0,1423.228515625,43.4594535827637,0.0,1.75902152061462,0.319513887166977,8.0,0.0,0.268025726079941,1912.31396484375,5.64385604858398,0.0,2.70717000961304,1.0,1889.39428710938,0.0,0.0,0.0,0.154303357005119,1575.09545898438,0.466666668653488,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.903247237205505,4.55375957489014,3.0,1.0,12.6744508743286,0.0,0.0,2.0,0.934381783008575,1.0,0.0,1.24473977088928,0.0,-0.534161746501923,0.0,18.6125202178955,0.0,0.020424934104085,0.0,2.7923846244812,1.0,0.0,11.7017269134521,4.80073833465576,1.0,0.105499461293221,1.1477210521698,0.288675129413605,11.3343372344971,5.57482481002808,3.0,0.0,3.0,1.19445610046387,0.717530488967896,8.49458789825439,1.0,7.23939561843872,-0.0931133553385735,0.0,0.0,1.2579607963562,0.144337564706802,5.88709020614624,6.0,0.0,0.0,0.0,0.0,0.0,4.77489423751831,0.0,0.0,0.0,21.3017749786377,3.01083278656006
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,6.43787002563477,88.0,0.983907520771027,0.0,0.0,2.96296286582947,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.2036352157593,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,12.1685667037964,0.0,0.0,270.079986572266,0.0,0.0,0.015625,0.775280058383942,5.90078020095825,0.0,0.0,0.0,0.0864933356642723,0.0,228.0,0.0,2.0,0.0,4.50094985961914,0.0,0.323284298181534,51.9488906860352,0.0,0.0,3.74773645401001,0.0,0.0,0.0,1331.99060058594,0.0,27.7995014190674,0.0,2.35550689697266,555.0,0.0,0.0,44.4912033081055,0.0,1.4594361782074,0.0370370373129845,0.0,0.0,75.1672744750977,0.111111111938953,0.593032777309418,0.0,0.0,1573.21215820312,89.1520309448242,0.0,0.0,0.230856388807297,4.0,0.0,0.190914839506149,2261.37133789062,5.16992521286011,0.0,3.79042077064514,0.0,2515.92846679688,0.0,0.0,0.0,0.0,2003.64831542969,0.444444447755814,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,33.0,2.0,0.0,0.0,0.0,0.0,52.5999984741211,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.887545466423035,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.691639840602875,0.0,0.0,0.0,0.0,-0.367120206356049,0.0,14.0330152511597,0.0,0.249956741929054,0.0,1.46342706680298,0.0,0.0,8.36147880554199,4.19927072525024,4.0,-0.36782830953598,2.17047929763794,0.0,7.36223173141479,7.08951711654663,2.0,0.0,0.0,3.04640102386475,0.635957181453705,6.68921136856079,2.0,10.8117322921753,-0.00243185204453766,0.0,0.0,4.23468828201294,0.0,4.97691059112549,0.0,0.0,0.0,0.0,0.0,0.0,3.45744776725769,0.0,0.0,0.0,16.0555553436279,1.65980064868927
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,4.13265323638916,50.0,0.396574229001999,0.0,1.0,2.5,0.0,0.0,2.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,6.06563568115234,0.0,0.0,374.029998779297,0.0,0.0,0.0277777779847383,0.262047737836838,3.40834450721741,0.0,0.0,0.0,0.0284601077437401,0.0,113.0,0.0,1.0,0.0,2.3430323600769,0.0,0.0304290316998959,12.9089260101318,0.0,0.0,1.50112199783325,0.0,0.0,0.0,525.560852050781,0.0,11.8303689956665,0.0,0.832553684711456,160.0,0.0,0.0,15.494553565979,0.0,0.497930467128754,0.0833333358168602,0.0,0.0,15.0480194091797,0.0,0.210006877779961,0.0,0.0,572.273376464844,9.32864665985107,0.0,0.0,0.0772735103964806,5.0,0.0,0.131445854902267,705.799255371094,4.45943164825439,0.0,0.0,1.0,605.302551269531,0.0,0.0,0.0,0.0,343.897613525391,0.428571432828903,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,66.4800033569336,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.902299582958221,4.25141477584839,0.0,0.0,8.42163562774658,0.0,0.0,1.0,0.177816107869148,0.0,0.0,0.0,0.0,-0.0483549349009991,0.0,8.26758480072021,0.0,-0.0663744285702705,0.0,0.6910440325737,1.0,0.0,5.23638200759888,1.49750399589539,0.0,0.0383387245237827,0.466365814208984,0.0,4.40548419952393,1.6887115240097,0.0,0.0,0.0,0.444766581058502,0.117851130664349,3.509202003479,0.0,1.85322630405426,0.0194758679717779,0.0,0.0,0.391290724277496,0.0,2.18823194503784,4.0,0.0,0.0,0.0,0.0,0.0,1.62847018241882,0.0,0.0,0.0,9.09090900421143,0.959815144538879
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,5.76000022888184,88.0,1.59567737579346,0.0,2.0,3.26326751708984,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,2.70160007476807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.50421237945557,0.117851130664349,0.0,817.02001953125,0.0,0.0,0.0839090570807457,0.332278817892075,5.82170724868774,0.0,0.0,0.288675129413605,0.067183643579483,0.0,264.0,0.0,2.0,0.0,4.12853097915649,0.20412415266037,0.0410666055977345,18.5489387512207,0.0,0.0,2.63228487968445,0.0,0.0,0.0,991.711364746094,0.0,20.3283672332764,0.0,1.72765398025513,533.0,0.0,0.0,23.3283672332764,0.0,1.16826987266541,0.268728733062744,0.0,0.0,24.1028366088867,0.0,0.582435548305511,0.0,0.0,1143.8251953125,21.3283672332764,0.0,0.0,0.350567132234573,10.0,0.0,0.273001730442047,1430.64184570312,5.08746290206909,0.0,0.0,1.0,1411.93298339844,0.0,0.0,0.0,0.0,1191.47009277344,0.444444447755814,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.593897759914398,15.2205934524536,0.0,0.0,15.0520544052124,0.0,0.0,2.0,0.332214176654816,0.0,0.0,0.0,0.0,-0.145065814256668,0.0,11.5017890930176,0.0,-0.0858616009354591,0.0,0.673540234565735,1.0,0.0,8.43265342712402,1.52501964569092,0.0,0.0801350101828575,0.569417059421539,0.0,7.12720727920532,2.49691033363342,2.0,0.0,0.0,0.771231472492218,0.136082768440247,5.5771541595459,0.0,3.47511506080627,-0.00727491872385144,0.0,0.0,0.882834792137146,0.0,4.51613330841064,9.0,0.0,0.0,0.0,0.0,0.0,3.6579647064209,0.0,0.0,0.0,12.055401802063,2.20410180091858
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,3.59999990463257,52.0,0.336287319660187,0.0,0.0,2.21453285217285,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.07311105728149,0.0,0.0,251.039993286133,0.0,0.0,0.0240562614053488,0.33947429060936,3.11546421051025,0.0,0.0,0.0,0.0487034358084202,0.0,99.0,0.0,1.0,0.0,2.29800081253052,0.0,0.0605351217091084,13.2689142227173,0.0,0.0,1.47363948822021,0.0,0.0,0.0,491.833587646484,0.0,12.439302444458,0.25,0.74143785238266,152.0,0.0,0.0,17.1033935546875,0.0,0.479971617460251,0.0680413842201233,0.0,0.0,16.159294128418,0.0,0.19537553191185,0.0,0.0,544.82275390625,10.0207262039185,0.0,1.14471423625946,0.0402412042021751,5.0,0.0,0.175366476178169,703.052307128906,4.45943164825439,0.0,1.5,0.0,592.896484375,0.0,0.0,0.0,0.0,282.961791992188,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.0,0.0,60.1599998474121,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.546959459781647,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.0742227435112,0.0,0.0,0.0,0.0,-0.00237060966901481,0.0,8.43072128295898,0.0,-0.00794222764670849,0.0,0.971404492855072,0.0,0.0,5.10906076431274,2.12630128860474,0.0,-0.027372021228075,0.607304692268372,0.0,4.7717170715332,2.02068448066711,0.0,0.0,0.0,0.487679213285446,0.333333343267441,3.58154726028442,2.0,2.72215032577515,-0.0208770800381899,0.0,0.0,0.521502315998077,0.0,2.19468545913696,3.0,0.0,0.0,0.0,0.0,0.0,1.74405467510223,0.0,0.0,0.0,9.09090900421143,0.978095650672913
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,7.51300716400146,106.0,1.9922411441803,1.0,3.0,4.26035499572754,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.80396580696106,0.0,0.0,0.0,0.0,1.0,0.721124768257141,0.0,14.8586015701294,0.0,0.0,949.090026855469,0.0228217728435993,0.0,0.0758629590272903,2.61967253684998,10.9201641082764,0.0,0.0,0.0,0.125403538346291,0.0,366.0,0.335410207509995,0.0,0.0,10.6649732589722,0.0,0.0512124449014664,50.0765380859375,0.0,0.0,8.13221454620361,0.0,0.0,0.0785674229264259,1462.62158203125,0.0,44.4209365844727,0.0,6.14553833007812,959.0,0.0,0.0,62.4234161376953,0.0,3.69557547569275,0.313275456428528,0.0,1.0,55.4103469848633,0.16666667163372,2.51648759841919,0.0,0.0,1690.9580078125,56.2199554443359,0.0,2.38558793067932,1.58754360675812,6.0,0.0,0.550597846508026,2323.966796875,5.39231729507446,0.0,1.01104032993317,0.0,2239.22631835938,0.0,0.0,0.0,0.0,1893.27038574219,0.454545468091965,0.0,0.0,0.0,0.0,0.721124768257141,0.0,0.0,0.0,0.0,31.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.803568422794342,3.45315456390381,0.0,1.0,7.79088926315308,0.0,0.0,4.0,0.636767864227295,0.0,0.0,0.0,0.0,-0.528520226478577,0.0,15.4578189849854,0.0,0.441799938678741,0.0,1.88998627662659,0.0,0.0,9.98731231689453,3.61860227584839,1.0,-0.365675359964371,4.10390710830688,0.176776692271233,9.06833457946777,5.91107654571533,3.0,0.0,0.0,5.87103366851807,0.219821989536285,7.04712724685669,1.0,6.66923236846924,0.293337136507034,0.0,0.0,5.09421539306641,0.0,6.02696800231934,3.0,0.0,0.0,0.0,0.0,0.0,4.14009380340576,0.0,0.0,1.0,17.3553714752197,3.02871799468994
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,4.13265323638916,50.0,0.396574229001999,0.0,0.0,2.5,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.577350258827209,0.0,6.07311105728149,0.0,0.0,251.029998779297,0.0,0.0,0.0277777779847383,0.199535593390465,3.1114706993103,0.0,0.0,0.0,0.0263114888221025,0.0,113.0,0.0,1.0,0.0,2.03845572471619,0.0,0.0138888889923692,13.3234071731567,0.0,0.0,1.28840231895447,0.0,0.0,0.0,464.519683837891,0.0,12.3283681869507,0.0,0.715364038944244,160.0,0.0,0.0,16.1028366088867,0.0,0.431162893772125,0.0833333358168602,0.0,0.0,15.3246440887451,0.0,0.156356409192085,0.0,0.0,506.556884765625,9.66045951843262,0.0,0.894427180290222,0.0575368292629719,5.0,0.0,0.131445854902267,627.177734375,4.45943164825439,0.0,0.908560276031494,0.0,531.515747070312,0.0,0.0,0.0,0.0,294.945861816406,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.910967469215393,3.30192732810974,1.0,1.0,7.06555128097534,0.0,0.0,0.0,0.335326611995697,0.0,0.0,0.0,0.0,-0.215966641902924,0.0,8.26758480072021,0.0,0.0962759256362915,0.0,0.6910440325737,0.0,0.0,5.23638200759888,1.49750399589539,0.0,-0.022533169016242,0.340111911296844,0.0,4.40548419952393,1.6887115240097,1.0,0.0,0.0,0.332247048616409,0.117851130664349,3.509202003479,1.0,1.85322630405426,-0.00159477663692087,0.0,0.0,0.298439592123032,0.0,2.18823194503784,4.0,0.0,0.0,0.0,0.0,0.0,1.62847018241882,0.0,0.0,0.0,9.09090900421143,0.959815144538879
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,9.33333301544189,104.0,1.39842414855957,1.0,1.0,6.97887992858887,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41702961921692,0.0,0.0,0.0,0.0,1.0,0.825481832027435,0.0,15.370587348938,0.0,0.0,1654.06994628906,0.0,0.0,0.0277777779847383,1.75362348556519,9.9287166595459,1.0,0.0,0.0,0.0252291187644005,0.0,336.0,0.136930644512177,1.0,0.0,8.37661075592041,0.0,0.0290384758263826,37.2360305786133,0.0,0.0,5.10747289657593,0.0,0.0,0.0,1243.42431640625,0.0,36.5895004272461,0.0,4.45813608169556,1066.0,0.0,0.0,47.2756652832031,0.0,1.91632831096649,0.0833333358168602,0.0,0.0,47.2210273742676,1.52814209461212,1.23023462295532,0.0,0.0,1390.78112792969,54.7822265625,0.0,4.10280513763428,0.597000598907471,5.0,0.0,0.107038088142872,1835.68225097656,5.45943164825439,0.0,5.73078727722168,2.0,1875.07995605469,0.0,0.0,0.0,0.0,1948.64868164062,0.5,0.0,0.0,0.0,0.0,0.825481832027435,0.0,0.0,0.0,0.0,30.0,5.0,0.0,0.0,0.0,0.0,98.6900024414062,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.650916397571564,3.81983685493469,1.0,1.0,7.22433853149414,0.0,0.0,6.0,0.571277439594269,0.0,0.0,0.0,0.0,-0.418965280056,0.0,16.75071144104,0.0,0.287029683589935,0.0,2.28172492980957,2.0,0.0,10.2706747055054,3.07492995262146,0.0,-0.253193527460098,2.24464058876038,0.176776692271233,9.67797946929932,5.92168998718262,3.0,0.0,0.0,4.13768196105957,0.164266422390938,6.0515513420105,1.0,6.69739866256714,0.173102453351021,0.0,0.0,3.68111062049866,0.0,5.66686630249023,4.0,0.0,0.0,0.0,0.0,0.0,3.40310454368591,0.0,0.0,0.0,20.0454540252686,2.4150538444519
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.25,82.0,1.06658256053925,0.0,0.0,4.0,0.16666667163372,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.61053943634033,0.0,0.0,0.0,0.0,0.0,0.5,0.0,11.1053504943848,0.0,0.0,953.059997558594,0.0,0.0,0.0125000001862645,0.811649680137634,5.2428674697876,0.0,0.0,0.0,0.0356932729482651,0.0,209.0,0.0,1.0,0.0,4.19599342346191,0.0,0.160712629556656,19.9888896942139,0.0,0.0,2.28188681602478,0.0,0.0,0.0,904.244812011719,0.0,19.6581287384033,0.0,1.06164133548737,518.0,0.0,0.0,28.3454780578613,0.0,0.74420577287674,0.0555555559694767,0.0,2.0,29.6509590148926,2.81798768043518,0.418345719575882,0.0,0.0,1007.97808837891,23.3493118286133,0.0,0.0,0.165921494364738,1.0,0.0,0.182469829916954,1356.84362792969,5.08746290206909,0.0,8.7578649520874,0.0,1355.66052246094,0.0,0.0,0.0,0.0,1087.04895019531,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,6.0,0.0,0.0,0.0,0.0,,4.0,0.5,0.0,0.0,1.27788615226746,0.0,0.0,0.0,0.0,0.0,0.815820693969727,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.538541257381439,2.0,0.0,0.0,0.0,-0.533352255821228,0.0,13.1627721786499,0.0,0.569532632827759,0.0,1.66385459899902,0.0,0.0,7.82427501678467,3.73761868476868,0.0,-0.482667744159698,1.23545789718628,0.0,7.52898454666138,3.65201091766357,1.0,0.0,0.0,0.925720572471619,0.63467675447464,5.67658662796021,1.0,5.61052131652832,0.33500662446022,0.0,0.0,1.13728260993958,0.0,3.46146535873413,0.0,0.0,0.0,0.0,0.0,0.0,2.94857883453369,0.0,0.0,0.0,15.0588235855103,1.95408260822296
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,18.5599994659424,130.0,1.58533012866974,0.0,18.0,13.9171600341797,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,1.18558597564697,0.0,0.0,0.0,2.21305155754089,0.0,19.1037082672119,0.0,0.0,4906.06005859375,0.0555555559694767,0.0,0.0817654132843018,0.434377789497375,12.3730545043945,0.0,0.0,0.0,0.0768247172236443,0.0,1119.0,0.0,0.0,0.0,8.80599689483643,0.0,0.0723477751016617,34.6468124389648,0.0,0.0,5.9690318107605,0.0,0.0,0.0962250456213951,1491.71130371094,0.0,32.6567344665527,0.0,3.95050001144409,3915.0,0.0,0.0,39.7595710754395,0.0,2.46282744407654,0.248005643486977,0.0,0.0,40.8611717224121,0.0,1.52827513217926,0.0,0.0,1560.8828125,34.5377655029297,0.0,2.33638644218445,0.962372779846191,0.0,0.0,0.302175432443619,1762.59350585938,5.90689039230347,0.0,0.244005858898163,20.0,1634.27465820312,0.0,0.0,0.0,0.0,1468.12524414062,0.5,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,34.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.935328483581543,28.676248550415,1.0,1.0,9.97117710113525,0.0,0.0,3.0,0.743053436279297,0.0,0.0,0.0,0.0,-0.245461076498032,0.0,22.0288867950439,0.0,-0.271552234888077,0.0,1.08861255645752,4.0,0.0,14.55774974823,2.53502583503723,0.0,0.193350970745087,0.792209148406982,0.0,11.4758338928223,3.32755064964294,2.0,0.0,0.0,0.89466255903244,0.310875236988068,8.67444324493408,1.0,3.77308320999146,-0.0558077432215214,0.0,0.0,0.784355700016022,0.0,5.97578382492065,0.0,0.0,0.0,0.0,0.0,0.0,3.97343325614929,0.0,0.0,0.0,28.033332824707,2.51323699951172
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.93877553939819,48.0,0.111111111938953,0.0,0.0,1.55017304420471,0.5,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.5,0.0,0.0,0.0,0.0,0.0,5.73548746109009,0.0,0.0,234.050003051758,0.0288675129413605,0.0,0.0706449747085571,0.306806236505508,2.7536633014679,0.0,0.0,0.0,0.0652283281087875,0.0,75.0,0.0,0.0,0.0,1.97973811626434,0.0,0.0884900167584419,12.6289024353027,0.0,0.0,1.38297247886658,0.0,0.0,0.0962250456213951,393.573913574219,0.0,12.1040439605713,0.0,0.65975022315979,112.0,0.0,0.0,16.9895553588867,0.0,0.252809941768646,0.248005643486977,0.0,0.0,14.62965965271,0.333333343267441,0.0864295363426208,0.0,0.0,440.985931396484,9.60148525238037,0.0,0.666666686534882,0.0105409258976579,0.0,0.0,0.318447262048721,589.127807617188,4.32192802429199,0.0,2.14913988113403,0.0,414.143920898438,0.0,0.0,0.0,0.0,175.712432861328,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,2.0,0.0,0.0,0.0,0.0,63.6399993896484,2.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.815289437770844,0.0,3.0,0.0,1.41421353816986,0.0,0.0,1.0,0.240893259644508,0.0,1.0,0.0,0.0,-0.136895745992661,0.0,7.72361469268799,0.0,-0.0305178519338369,0.0,0.897568464279175,0.0,0.0,4.6258978843689,2.12537145614624,0.0,0.0779091194272041,0.681834280490875,0.0,4.32162237167358,2.80400538444519,0.0,0.0,0.0,0.65086829662323,0.350732952356339,3.38456106185913,2.0,2.82290863990784,-0.0146015724167228,0.0,0.0,0.472391486167908,0.0,2.34356737136841,1.0,1.0,0.0,0.0,0.0,0.0,1.16404354572296,0.0,0.0,0.0,8.10000038146973,0.566452920436859
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,4.67999982833862,68.0,0.475017875432968,0.0,1.0,2.34319519996643,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.94145393371582,0.0,0.25,0.0,0.0,0.0,0.0,0.0,10.2831439971924,0.0,0.0,779.049987792969,0.0,0.0,0.0215165745466948,0.861542940139771,5.80563545227051,1.0,0.0,0.0,0.0946034938097,0.0,142.0,0.0,0.0,0.0,4.720055103302,0.0,0.310364365577698,59.5270042419434,0.0,0.0,3.85517859458923,0.0,0.0,0.0,965.32421875,0.0,21.1477851867676,0.0,1.92071497440338,280.0,0.0,0.0,34.4887542724609,0.0,1.31177186965942,0.0453609228134155,0.0,1.0,52.6884498596191,0.598408460617065,0.671682357788086,0.0,0.0,1099.42736816406,34.456485748291,0.0,1.31037068367004,0.289488881826401,0.0,0.0,0.207632824778557,1504.51257324219,4.80735492706299,0.0,4.97323322296143,4.0,1525.52685546875,0.0,0.0,0.0,0.0,1074.53637695312,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,3.0,0.0,0.0,0.0,0.0,52.5699996948242,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.786262989044189,0.0,1.0,1.0,1.76976454257965,0.0,0.0,3.0,0.38096958398819,0.0,0.0,0.0,0.0,-0.254723221063614,0.0,10.8783149719238,0.0,0.146929457783699,0.0,1.20311808586121,4.0,0.0,6.48526954650879,3.13647961616516,0.0,-0.106204174458981,2.21879625320435,0.0,5.87138605117798,4.97374963760376,0.0,0.0,0.0,2.41852307319641,0.468478739261627,5.03568744659424,1.0,6.69922828674316,0.000318187871016562,0.0,0.0,3.20628142356873,0.0,3.69638276100159,0.0,0.0,0.0,0.0,0.0,0.0,2.23277378082275,0.0,0.0,0.0,12.0714282989502,1.25990116596222
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,9.86805534362793,160.0,2.50380349159241,0.0,0.0,5.88000011444092,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.16666667163372,8.14021778106689,0.0,0.0,0.0,4.57377290725708,0.0,0.534522473812103,0.0,22.5333557128906,0.512891709804535,0.0,1731.07995605469,0.407229274511337,0.0,1.22729647159576,8.88493728637695,12.4864091873169,0.0,0.0,0.16666667163372,2.62538146972656,0.0,736.0,2.35346102714539,1.0,0.0,15.6332731246948,0.52578341960907,4.09521913528442,205.715759277344,2.0,0.0,9.6961727142334,0.0,0.0,0.440455734729767,2653.10034179688,2.57581686973572,56.4373474121094,0.0,5.17225170135498,2661.0,0.0,1.0,206.635040283203,0.0,4.03642845153809,1.27550840377808,0.0,0.0,207.410308837891,0.5,1.77733945846558,0.0,0.0,3128.6650390625,100.689826965332,0.0,2.15254831314087,0.699114620685577,11.0,0.0,1.82885372638702,4120.80810546875,5.90689039230347,0.0,3.86416602134705,2.0,3906.07202148438,0.0,1.0,0.0,2.0,3631.95825195312,0.466666668653488,0.0,0.0,0.0,0.333333343267441,0.200000002980232,0.0,0.0,2.0,0.0,45.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.820843458175659,12.5511426925659,1.0,1.0,16.7375469207764,0.0,0.0,3.0,0.624286234378815,0.0,0.0,2.1670241355896,0.0,-0.28435018658638,0.0,22.1040840148926,0.0,-0.0436582155525684,0.0,3.61310958862305,4.0,0.0,14.0518970489502,6.02672100067139,0.0,0.150785148143768,13.1485500335693,0.455341815948486,13.9413976669312,8.49162292480469,2.0,0.0,0.0,14.1789312362671,0.89193731546402,10.4274559020996,1.0,12.0387439727783,-0.242783635854721,0.0,0.0,19.6157245635986,0.277777791023254,8.20736503601074,9.0,0.0,0.0,0.0,0.0,0.0,6.45544815063477,0.0,0.0,0.0,24.638671875,3.700514793396
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,6.25,84.0,1.30622267723083,0.0,3.0,4.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.793700516223907,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.59261512756348,0.0,0.0,512.080017089844,0.0500000007450581,0.0,0.0818719118833542,0.463307350873947,5.33631658554077,1.0,0.0,0.0,0.0861476957798004,0.0,273.0,0.0,1.0,0.0,3.87221574783325,0.0,0.025000000372529,28.0616321563721,0.0,0.0,2.50796556472778,0.0,0.0,0.117851130664349,928.491516113281,0.0,22.748140335083,0.0,1.65632140636444,559.0,0.0,0.0,32.3524856567383,0.0,1.06995296478271,0.25,0.0,1.0,26.6171169281006,0.0,0.524088442325592,0.0,0.0,1056.43591308594,23.5227012634277,0.0,0.0,0.290251314640045,2.0,0.0,0.297409504652023,1387.79858398438,5.08746290206909,0.0,0.0,0.0,1162.41748046875,0.0,0.0,0.0,0.0,957.51806640625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.721124768257141,0.0,0.0,2.27559351921082,0.0,0.0,0.0,0.0,1.0,0.635951399803162,5.35114765167236,2.0,1.0,7.33870029449463,0.0,0.0,3.0,0.336277455091476,1.0,0.0,0.0,0.0,-0.253738969564438,0.0,12.2507123947144,0.0,0.141891732811928,0.0,1.23438096046448,0.0,0.0,8.14786720275879,1.95003366470337,1.0,-0.153930246829987,0.730402410030365,0.0,7.44221210479736,2.80908989906311,0.0,0.0,0.0,0.869391262531281,0.0833333358168602,5.36216163635254,2.0,3.54708576202393,0.237328395247459,0.0,0.0,0.892299115657806,0.0,4.33270406723022,3.0,0.0,0.0,0.0,0.0,0.0,3.32797622680664,0.0,0.0,0.0,13.4320983886719,1.95979905128479
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,2.22222232818604,164.0,6.01158380508423,0.0,0.0,0.473372787237167,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41988611221313,0.0,0.0,0.0,17.550178527832,0.134668782353401,0.0,256.109985351562,0.937809228897095,0.0,3.85983943939209,5.49936676025391,9.85243892669678,0.0,0.0,0.0,12.4850835800171,0.0,218.0,0.850397050380707,0.0,0.0,13.0620403289795,0.134668782353401,7.32742929458618,105.840286254883,8.0,0.0,15.9948968887329,0.0,0.0,0.875347077846527,3737.89013671875,3.20014452934265,46.4691123962402,0.0,14.6378126144409,612.0,0.0,0.0,125.025894165039,0.0,13.1021499633789,3.41489005088806,0.0,0.0,277.422973632812,0.0,10.4271688461304,0.0,0.0,5521.00732421875,257.476348876953,0.0,0.0,7.06581735610962,0.0,0.0,10.5035638809204,10761.94140625,5.39231729507446,0.0,0.0,2.0,11185.0244140625,0.0,0.0,0.0,0.0,5540.1494140625,0.5,0.0,0.0,0.0,20.1674957275391,0.0,0.0,0.0,9.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.686536431312561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.537679433822632,0.0,0.0,0.0,0.0,0.0640422403812408,0.0,16.0773506164551,0.0,-0.113140396773815,0.0,4.779700756073,1.0,0.0,9.1160249710083,17.9416656494141,11.0,-0.516125321388245,21.6349868774414,0.716506361961365,11.7900638580322,37.7298583984375,0.0,0.0,0.0,46.4662895202637,5.76606512069702,13.9834394454956,0.0,74.986930847168,0.0987905934453011,0.0,0.0,95.3409118652344,2.41790843009949,12.7873115539551,0.0,0.0,0.0,0.0,0.0,0.0,11.3360023498535,0.0,0.0,0.0,13.4399995803833,8.92353630065918
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,7.85204076766968,98.0,1.62145793437958,1.0,3.0,4.76470565795898,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.3237657546997,0.0,0.0,1301.07995605469,0.0456435456871986,0.0,0.0735306888818741,1.1253889799118,9.11863040924072,2.0,0.0,0.0,0.0750136449933052,0.0,352.0,0.111803397536278,0.0,0.0,6.98641395568848,0.0,0.0263523142784834,35.1815376281738,0.0,0.0,5.09321546554565,0.0,0.0,0.117851130664349,1106.587890625,0.0,36.3778915405273,0.0,3.88431334495544,876.0,0.0,0.0,46.0511436462402,0.0,1.76038193702698,0.253436774015427,0.0,1.0,41.8908805847168,0.16666667163372,1.07954955101013,0.0,0.0,1254.04626464844,42.8579940795898,0.0,2.46817970275879,0.621914625167847,6.0,0.0,0.244929805397987,1661.89782714844,5.32192802429199,0.0,0.63245552778244,0.0,1510.95178222656,0.0,0.0,0.0,0.0,1443.50720214844,0.454545468091965,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,,1.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.807441234588623,7.14792346954346,0.0,0.0,5.09195375442505,0.0,0.0,4.0,0.564009070396423,0.0,0.0,0.0,0.0,-0.52638852596283,0.0,14.4244394302368,0.0,0.47345107793808,0.0,1.46423423290253,1.0,0.0,9.66594505310059,2.63327765464783,0.0,-0.378824293613434,1.77220225334167,0.176776692271233,8.35203170776367,4.59542989730835,3.0,0.0,0.0,2.76216554641724,0.0833333358168602,6.38686609268188,0.0,4.79465436935425,0.213353931903839,0.0,0.0,2.30330276489258,0.0,5.5659065246582,5.0,0.0,0.0,0.0,0.0,0.0,3.55050802230835,0.0,0.0,0.0,16.3718814849854,2.33011746406555
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.67999982833862,68.0,0.438459068536758,0.0,0.0,2.02040815353394,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,9.12546539306641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.4300012588501,0.0,0.0,14.0600004196167,0.0,0.0,0.015625,0.691946685314178,4.71500062942505,0.0,0.0,0.0,0.0864933356642723,0.0,132.0,0.0,2.0,0.16666667163372,3.74139356613159,0.0,0.302450954914093,45.5709915161133,0.0,0.0,3.1923041343689,0.0,0.0,0.0,1059.82678222656,0.0,22.1393203735352,0.0,1.89992594718933,272.0,0.0,0.0,35.9462699890137,0.0,0.889413416385651,0.0370370373129845,0.0,0.0,64.5110931396484,0.0,0.434356480836868,0.0,0.0,1238.884765625,65.2825164794922,0.0,0.0,0.11242251843214,4.0,0.0,0.200526431202888,1739.90417480469,4.80735492706299,0.0,0.0,0.0,1806.13317871094,0.0,2.0,0.0,0.0,1119.21826171875,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,47.5800018310547,6.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.576616287231445,0.25,0.0,0.0,5.24148273468018,0.0,0.0,0.0,0.327585756778717,0.0,0.0,0.0,0.0,-0.0217668302357197,0.0,10.8783149719238,0.0,-0.0224696286022663,0.0,1.04196584224701,0.0,0.0,6.54011106491089,3.33378648757935,4.0,-0.168950691819191,1.95765221118927,0.0,5.58067274093628,5.4429349899292,0.0,0.0,0.0,2.62753510475159,0.536491930484772,5.30288314819336,0.0,7.34114503860474,0.0194336883723736,0.0,0.0,3.17249298095703,0.0,4.02093982696533,0.0,0.0,0.0,0.0,0.0,0.0,2.23224329948425,0.0,0.0,0.0,12.0714282989502,1.30823826789856
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,6.47750854492188,60.0,0.377961158752441,0.0,1.0,6.1875,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.5,0.0,10.1817407608032,0.0,0.0,779.049987792969,0.0,0.0,0.0,1.36988174915314,5.69905614852905,0.0,0.0,0.0,0.0,0.0,159.0,0.25,0.0,0.0,4.68448734283447,0.0,0.237170830368996,22.3966674804688,0.0,0.0,2.13768196105957,0.0,0.0,0.0,809.082336425781,0.079056940972805,18.0557765960693,0.0,1.41240847110748,332.0,0.0,1.0,21.3818340301514,0.0,0.906262099742889,0.0,0.0,0.0,22.5236263275146,2.27070951461792,0.160761013627052,0.0,0.0,842.775024414062,23.3926792144775,0.0,1.57347917556763,0.0836516320705414,1.0,0.0,0.0,1037.52941894531,4.80735492706299,0.0,2.98176050186157,0.0,945.833984375,0.0,0.0,0.0,2.64805960655212,783.345153808594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0,5.0,0.0,0.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.859492361545563,0.0,0.0,2.0,1.0,0.0,0.0,4.0,0.290184408426285,0.0,0.0,0.5,0.0,-0.211660414934158,0.0,11.1902341842651,0.0,0.0710713490843773,0.0,1.7990380525589,0.0,0.0,6.41323232650757,2.35468101501465,0.0,0.0193056203424931,1.29109275341034,0.288675129413605,5.9423942565918,2.44177794456482,1.0,0.0,0.0,1.64220476150513,0.433012694120407,3.56673288345337,0.0,2.54156088829041,0.00876501575112343,0.0,0.0,1.80019319057465,0.144337564706802,2.04865097999573,0.0,0.0,0.0,0.0,0.0,0.0,1.37197804450989,0.0,0.0,1.0,14.0,0.794627845287323
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,7.2664361000061,116.0,2.15388417243958,0.0,1.0,3.92561984062195,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.53261888027191,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.078179359436,0.0,0.0,1059.06005859375,0.0298142395913601,0.0,0.0766374096274376,2.40846300125122,9.6303825378418,0.0,1.0,0.0,0.135954141616821,0.0,357.0,0.265165030956268,0.0,0.0,9.57409572601318,0.0,0.780330061912537,30.5519638061523,0.0,0.0,8.07918643951416,0.0,0.0,0.144337564706802,1262.48315429688,0.176776692271233,31.7079105377197,0.0,5.93760204315186,1003.0,0.0,0.0,44.6260566711426,0.0,4.09958267211914,0.268728733062744,0.0,0.0,44.4106216430664,0.0,2.79740881919861,0.0,0.0,1494.43286132812,40.0688934326172,0.0,3.1865541934967,1.55802536010742,0.0,0.0,0.301031023263931,2120.81225585938,5.45943164825439,0.0,1.26491105556488,12.0,2137.22827148438,0.0,0.0,0.0,0.0,1984.61486816406,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,,14.3924131393433,0.0,0.0,14.4207906723022,0.0,0.0,0.0,0.333167254924774,3.0,3.0,0.0,0.0,-0.172647923231125,0.0,15.5791397094727,0.0,0.00860782526433468,0.0,1.76291561126709,0.0,0.0,10.5763349533081,3.96077990531921,0.0,0.000497816887218505,5.32858180999756,0.117851130664349,9.77401638031006,5.99977159500122,0.0,0.0,2.0,7.29906415939331,0.488641947507858,8.1002082824707,0.0,8.01576519012451,0.0127953626215458,0.0,0.0,8.26193523406982,0.117851130664349,6.34225368499756,10.0,1.0,0.0,0.0,0.0,0.0,4.76872539520264,0.0,0.0,0.0,16.84375,3.454585313797
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,3.17896270751953,114.0,2.28477692604065,0.0,1.0,0.998959422111511,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.24288654327393,0.0,0.0,0.0,9.23172378540039,0.0,0.0,0.0,14.5876550674438,0.0,0.0,370.079986572266,0.151484087109566,0.0,0.810432255268097,2.99182367324829,8.35483455657959,0.0,0.0,0.0,2.47151970863342,0.0,192.0,0.324377715587616,0.0,0.0,9.29447555541992,0.0,2.90385413169861,79.7020263671875,4.0,0.0,9.79196166992188,0.0,0.0,0.161900758743286,2474.07348632812,1.03492033481598,35.613899230957,0.0,7.46047782897949,459.0,0.0,0.0,79.8440246582031,0.0,5.9508228302002,0.829890787601471,0.0,0.0,159.398941040039,0.0,4.23353624343872,0.0,0.0,3269.501953125,124.881561279297,0.0,0.0,2.29388308525085,2.0,0.0,2.45943522453308,5767.56982421875,5.16992521286011,0.0,0.0,4.0,5729.45654296875,0.0,0.0,0.0,0.0,3299.20776367188,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.662005066871643,0.0,0.0,2.0,3.14734530448914,0.0,0.0,0.0,0.342368513345718,0.0,0.0,1.14471423625946,0.0,-0.0140093760564923,0.0,13.6712083816528,0.0,-0.11138341575861,0.0,2.80291223526001,4.0,0.0,8.11393165588379,9.36445236206055,8.0,-0.0686454325914383,10.2446041107178,0.291666656732559,8.97211360931396,16.4300899505615,0.0,0.0,0.0,17.654426574707,2.54480147361755,9.32112979888916,0.0,27.4662532806396,-0.0426623672246933,0.0,0.0,29.7396392822266,0.863365292549133,7.34281063079834,0.0,0.0,0.0,0.0,0.0,0.0,5.83734703063965,0.0,0.0,0.0,13.0050001144409,4.10719728469849
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.34911251068115,86.0,1.42892241477966,0.0,0.0,2.48828125,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,1.15470051765442,0.0,0.0,0.0,10.6995363235474,0.0,0.0,201.070007324219,0.0279508493840694,0.0,0.117107070982456,3.46349477767944,6.04374742507935,0.0,0.0,0.0,0.171335071325302,0.0,183.0,0.892755091190338,2.0,0.0,7.10094261169434,0.0,0.103087343275547,47.1749382019043,0.0,0.0,3.29388976097107,0.0,0.0,0.0641500279307365,1365.7646484375,0.0,27.6350154876709,0.0,2.54415130615234,405.0,0.0,0.0,75.3890151977539,0.0,1.84061539173126,0.347716152667999,0.0,1.0,42.1041107177734,0.0,0.988258898258209,0.0,0.0,1611.15539550781,39.1493873596191,0.0,0.0,0.641666293144226,4.0,0.0,0.615596115589142,2272.47412109375,5.0,0.0,0.0,0.0,1974.83276367188,0.0,0.0,0.0,0.0,1635.98510742188,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.865123093128204,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.436678647994995,0.0,0.0,0.730296730995178,0.0,-0.261816471815109,0.0,11.9222850799561,0.0,0.110318750143051,0.0,2.35380864143372,0.0,0.0,7.39966535568237,3.06982517242432,3.0,0.0260087978094816,1.9916273355484,0.353553384542465,7.7590389251709,5.29395484924316,0.0,0.0,0.0,2.9832911491394,0.36982524394989,5.42431783676147,2.0,8.15641498565674,-0.228164657950401,0.0,0.0,3.666170835495,0.0,4.68657207489014,4.0,0.0,0.0,0.0,0.0,0.0,3.92355966567993,0.0,0.0,1.0,12.4567470550537,2.06961703300476
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,2.34375,30.0,0.0,0.0,5.0,1.5,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.44378232955933,0.0,0.0,247.009994506836,0.0,0.0,0.0883883461356163,0.102062076330185,2.91123104095459,0.0,0.0,0.0,0.0360843911767006,0.0,45.0,0.0,0.0,0.0,2.09933519363403,0.0,0.0,7.77446889877319,0.0,0.0,1.4112309217453,0.0,0.0,0.0,282.326141357422,0.0,7.33209180831909,0.0,0.946114242076874,42.0,0.0,0.0,8.66418361663818,0.0,0.632392168045044,0.102062076330185,0.0,0.0,5.66418409347534,0.0,0.0721687823534012,0.0,0.0,292.196197509766,1.33209192752838,0.0,0.0,0.0,1.0,0.0,0.102062076330185,321.069000244141,3.80735492706299,0.0,0.0,5.0,188.0625,0.0,0.0,0.0,0.0,27.6939754486084,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.316327929496765,6.08364343643188,0.0,1.0,3.04182171821594,0.0,0.0,0.0,0.119860500097275,0.0,0.0,0.0,0.0,-0.0240863692015409,0.0,5.11288404464722,0.0,-0.0319590643048286,0.0,0.288675129413605,0.0,0.0,3.3938467502594,0.40824830532074,0.0,-0.00359773938544095,0.144337564706802,0.0,2.74318218231201,0.433012694120407,0.0,0.0,0.0,0.153093114495277,0.0,1.89384686946869,1.0,0.40824830532074,-0.000287080794805661,0.0,0.0,0.144337564706802,0.0,1.30671286582947,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,0.0,5.14285707473755,0.20412415266037
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,7.2664361000061,116.0,2.2491466999054,0.0,0.0,3.44047069549561,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5395290851593,0.0,0.0,0.0,3.29876971244812,0.0,0.0,0.0,12.2043514251709,0.0,0.0,834.049987792969,0.0,0.0,0.0748005658388138,0.695698022842407,6.98839902877808,0.0,0.0,0.0,0.0793963372707367,0.0,333.0,0.0279508493840694,3.0,0.0,5.23150253295898,0.0,0.213764876127243,32.7092437744141,1.0,0.0,3.83358073234558,0.0,0.0,0.0,1600.22729492188,0.0267026145011187,27.5303554534912,0.0,2.68179655075073,942.0,0.0,0.0,40.7556800842285,0.0,1.79920256137848,0.268728733062744,0.0,0.0,47.6760749816895,0.0,0.895973384380341,0.0,0.0,1915.55603027344,50.4690246582031,0.0,0.0,0.503219425678253,10.0,0.0,0.301031023263931,2764.69384765625,5.45943164825439,0.0,0.0,0.0,3048.32055664062,0.0,0.0,0.0,0.0,2821.05224609375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.682415127754211,14.0052347183228,2.0,0.0,18.0313930511475,0.0,0.0,0.0,0.331310391426086,2.0,0.0,4.18404912948608,0.0,-0.172481164336205,0.0,15.5791397094727,0.0,0.0983510389924049,0.0,1.52712869644165,0.0,0.0,10.6200456619263,4.19486522674561,1.0,-0.173962950706482,1.61544716358185,0.0962250456213951,9.52598857879639,7.2463264465332,0.0,0.0,1.0,2.35777282714844,0.688258171081543,8.29075717926025,0.0,10.7125568389893,0.163497358560562,0.0,0.0,2.92925190925598,0.135508760809898,6.78583812713623,11.0,0.0,0.0,0.0,0.0,0.0,5.46850252151489,0.0,0.0,0.0,16.84375,3.35092282295227
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,9.474609375,112.0,1.39521718025208,0.0,5.0,5.5,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.51675915718079,0.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,14.9575386047363,0.0,0.0,1258.07995605469,0.0527046285569668,0.0,0.0471856482326984,0.81125545501709,8.38922882080078,1.0,0.0,0.0,0.101916909217834,0.0,455.0,0.0,0.0,0.0,6.21524238586426,0.0,0.103894390165806,48.767162322998,0.0,0.0,3.99408674240112,0.0,0.0,0.144337564706802,1555.30151367188,0.0,32.1809692382812,0.0,3.08331823348999,1313.0,0.0,0.0,47.1983489990234,0.0,1.4424055814743,0.138888895511627,0.0,2.0,53.1175231933594,0.0,0.88371878862381,0.0,0.0,1755.85192871094,67.4676971435547,0.0,1.98316872119904,0.386247873306274,6.0,0.0,0.337396234273911,2299.2158203125,5.52356195449829,0.0,0.705183923244476,1.0,2208.0,0.0,0.0,0.0,0.0,1933.97277832031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.705152750015259,8.35640335083008,2.0,1.0,10.7220325469971,0.0,0.0,4.0,0.550151169300079,0.0,0.0,0.0,0.0,-0.374109864234924,0.0,16.8196258544922,0.0,0.164148956537247,0.0,1.42194581031799,0.0,0.0,11.0240755081177,3.31335735321045,3.0,-0.0434444472193718,1.40104818344116,0.0,9.5783109664917,5.36084032058716,1.0,0.0,0.0,2.21787714958191,0.38490018248558,7.66892004013062,1.0,6.31974506378174,-0.139303356409073,0.0,0.0,2.13566446304321,0.0,6.36976718902588,2.0,0.0,0.0,0.0,0.0,0.0,3.77246165275574,0.0,0.0,0.0,19.3263893127441,2.5493061542511
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,12.8888893127441,148.0,2.97925233840942,0.0,0.0,6.99768590927124,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,7.73351860046387,0.0,0.0,0.0,0.0,0.0,0.918299555778503,0.0,16.233736038208,0.0,0.0,1531.07995605469,0.0,0.0,0.0722222253680229,0.481433391571045,8.73488807678223,0.0,0.0,0.0,0.0640665143728256,0.0,698.0,0.0,3.0,0.0,5.7615385055542,0.0,0.0668821558356285,34.9523086547852,0.0,0.288675129413605,3.87170839309692,0.0,0.0,0.0,1742.06787109375,0.0,35.8197555541992,0.0,2.53530478477478,2630.0,0.0,0.0,47.7287712097168,0.0,1.62496542930603,0.25,0.0,0.0,52.6426734924316,0.16666667163372,0.768447875976562,0.0,0.0,2007.32958984375,54.3018379211426,0.0,2.92087054252625,0.406992077827454,11.0,0.0,0.34274035692215,2689.95288085938,5.90689039230347,0.0,2.72532725334167,0.0,2845.96215820312,0.0,1.0,0.0,0.0,2675.41528320312,0.5,0.0,0.0,0.0,0.0,1.0626585483551,0.0,0.0,0.0,0.0,46.0,2.0,0.0,0.0,0.0,0.0,103.559997558594,6.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.687534928321838,12.8536071777344,4.0,2.0,22.1577701568604,0.0,0.0,0.0,0.930115342140198,2.0,0.0,0.0,0.0,-0.572204411029816,0.0,21.3467235565186,0.0,0.297173351049423,0.0,1.41611611843109,0.0,0.0,14.6557283401489,3.66347503662109,0.0,-0.53482460975647,1.00851500034332,0.0,12.1293792724609,6.07922649383545,4.0,0.0,0.0,1.31220436096191,0.303155303001404,10.2691268920898,1.0,8.35843467712402,0.445042312145233,0.0,0.0,1.41808581352234,0.0,8.46829319000244,10.0,0.0,0.0,0.0,0.0,0.0,6.86257982254028,0.0,0.0,0.0,24.638671875,4.33945369720459
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,7.05078125,108.0,1.60076749324799,0.0,2.0,4.48753452301025,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.87917613983154,0.0,0.0,0.0,1.62008726596832,0.0,0.0,0.0,13.9631786346436,0.0,0.0,1429.06005859375,0.0559016987681389,0.0,0.0520071126520634,2.02014660835266,7.60892820358276,2.0,0.0,0.0,0.100718222558498,0.0,318.0,0.288675129413605,1.0,0.0,7.01827144622803,0.0,0.291222631931305,38.2799415588379,0.0,0.0,3.90527963638306,0.0,0.0,0.144337564706802,1607.62927246094,0.0645497217774391,27.4264812469482,0.0,2.54655718803406,897.0,0.0,1.0,42.0220375061035,0.0,1.54092633724213,0.151374712586403,0.0,1.0,42.4714469909668,1.5,0.964818298816681,0.0,0.0,1857.56323242188,45.2812843322754,0.0,3.14304852485657,0.519043564796448,7.0,0.0,0.291233360767365,2571.75561523438,5.39231729507446,0.0,3.50282764434814,1.0,2449.53588867188,0.0,0.0,0.0,3.0,2300.33618164062,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.829162299633026,4.30137777328491,0.0,1.0,11.1031303405762,0.0,0.0,3.0,0.286580473184586,0.0,0.0,1.27618598937988,0.0,-0.148392304778099,0.0,15.6209554672241,0.0,-0.0119691276922822,0.0,2.52648544311523,1.0,0.0,9.78671264648438,4.34382247924805,2.0,0.024682080373168,2.17145109176636,0.288675129413605,9.75438213348389,5.48592615127563,0.0,0.0,0.0,2.46755790710449,0.753933906555176,7.19764614105225,0.0,7.53024482727051,-0.00077779171988368,0.0,0.0,2.84357643127441,0.16666667163372,5.26042699813843,3.0,0.0,0.0,0.0,0.0,0.0,3.72408008575439,0.0,0.0,0.0,17.3553714752197,2.64755797386169
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,4.02216053009033,64.0,0.431824386119843,0.0,0.0,2.08333325386047,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.09800910949707,0.0,0.5,0.0,0.0,0.0,0.0,0.0,8.28170585632324,0.0,0.0,100.069999694824,0.0,0.0,0.0139754246920347,0.58396053314209,4.11445999145508,0.0,0.0,0.0,0.0625963509082794,0.0,119.0,0.0,0.0,0.0,3.21195435523987,0.0,0.19560481607914,38.4071731567383,0.0,0.25,2.40994381904602,0.0,0.0,0.0,843.92041015625,0.0,20.017951965332,0.0,1.26207494735718,226.0,0.0,0.0,33.4705390930176,0.0,0.694724321365356,0.0453609228134155,0.0,0.0,50.5102043151855,0.0,0.287960469722748,0.0,0.0,970.124877929688,40.6804885864258,0.0,0.0,0.0782040655612946,4.0,0.0,0.207632824778557,1338.45849609375,4.70043992996216,0.0,0.0,0.0,1299.90417480469,0.0,0.0,0.0,0.0,763.328063964844,0.333333343267441,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.556543111801147,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.413994669914246,1.0,0.0,0.0,0.0,-0.145025447010994,0.0,10.1712083816528,0.0,-0.121415629982948,0.0,1.28246867656708,0.0,0.0,5.94726467132568,3.29137468338013,3.0,0.113941840827465,1.38045263290405,0.0,5.69820785522461,4.43351984024048,0.0,0.0,0.0,1.5317987203598,0.572955191135406,4.73185920715332,1.0,6.28542757034302,-0.100691109895706,0.0,0.0,1.82233166694641,0.0,3.12483382225037,0.0,0.0,0.0,0.0,0.0,0.0,2.13841938972473,0.0,0.0,0.0,11.0769233703613,1.10502922534943
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.34911251068115,86.0,1.42892241477966,0.0,2.0,2.48828125,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,1.15470051765442,0.0,0.0,0.0,11.1137495040894,0.0,0.0,385.070007324219,0.0372678004205227,0.0,0.184332758188248,3.56898164749146,6.59340715408325,0.0,0.0,0.0,0.278502225875854,0.0,183.0,0.892755091190338,0.0,0.0,7.77732419967651,0.0,0.149249538779259,47.1749382019043,2.0,0.0,4.03246784210205,0.0,0.0,0.0641500279307365,1417.59130859375,0.0,27.6350154876709,0.0,3.24216198921204,405.0,0.0,0.0,75.3890151977539,0.0,2.48183035850525,0.347716152667999,0.0,1.0,42.1041107177734,0.0,1.46552443504333,0.0,0.0,1673.32006835938,39.1493873596191,0.0,0.0,0.995282053947449,2.0,0.0,0.615596115589142,2364.078125,5.0,0.0,0.0,2.0,2060.90991210938,0.0,0.0,0.0,0.0,1696.76635742188,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.860360383987427,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.43500217795372,0.0,0.0,0.730296730995178,0.0,-0.228622242808342,0.0,11.9222850799561,0.0,0.0984530672430992,0.0,2.35380864143372,2.0,0.0,7.39966535568237,3.06982517242432,3.0,-0.0228299684822559,2.3341372013092,0.353553384542465,7.7590389251709,5.29395484924316,0.0,0.0,0.0,3.6075336933136,0.36982524394989,5.42431783676147,2.0,8.15641498565674,-0.199142158031464,0.0,0.0,4.68471479415894,0.0,4.68657207489014,0.0,0.0,0.0,0.0,0.0,0.0,3.92355966567993,0.0,0.0,1.0,12.4567470550537,2.06961703300476
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,7.48611116409302,120.0,1.85453188419342,0.0,0.0,4.15879011154175,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.03254318237305,0.0,0.100000001490116,0.0,3.03934264183044,0.0,0.0,0.0,15.0132293701172,0.0,0.0,2198.02001953125,0.0,0.0,0.0481125228106976,1.78978300094604,8.31003284454346,0.0,0.0,0.0,0.073350615799427,0.0,372.0,0.125,4.0,0.0,7.48159074783325,0.0,0.543033123016357,24.5489387512207,2.0,0.0,4.74245452880859,0.0,0.0,0.0,1735.5224609375,0.0833333358168602,24.6641845703125,0.0,2.97808885574341,1156.0,0.0,1.0,37.328369140625,0.0,1.95373404026031,0.136082768440247,0.0,0.0,41.9925537109375,2.71771931648254,1.36320388317108,0.0,0.0,2033.29406738281,37.9925537109375,0.0,7.90068483352661,0.610835075378418,8.0,0.0,0.282691568136215,2923.74340820312,5.52356195449829,0.0,11.8939819335938,0.0,3093.99829101562,0.0,0.0,0.0,2.0519711971283,2675.8642578125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,40.0,6.0,0.0,0.0,0.0,0.0,40.4599990844727,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.706227779388428,4.71541213989258,0.0,0.0,15.7778415679932,0.0,0.0,6.0,0.110232055187225,0.0,0.0,2.62074136734009,0.0,-0.0408682525157928,0.0,17.361442565918,0.0,-0.00921308621764183,0.0,2.60959553718567,2.0,0.0,10.6407718658447,5.83533191680908,0.0,-0.00650922022759914,3.18396806716919,0.16666667163372,10.6116304397583,8.01158237457275,0.0,0.0,0.0,3.48615097999573,1.08662402629852,8.33311748504639,0.0,10.1660957336426,0.015094724483788,0.0,0.0,3.88032364845276,0.16666667163372,6.25698852539062,6.0,0.0,0.0,0.0,0.0,0.0,4.58818483352661,0.0,0.0,0.0,19.3263893127441,3.58888578414917
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,13.3752069473267,188.0,4.63225984573364,0.0,0.0,7.15856647491455,0.0714285746216774,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,14.1615562438965,0.0,1.85661208629608,0.0,0.0,0.0,0.686807036399841,0.0,18.5999393463135,0.0,0.0,1876.11999511719,0.0,0.0,0.0976540148258209,0.811091959476471,10.2956247329712,0.0,0.0,0.0,0.132100954651833,0.0,943.0,0.0,3.0,0.0,7.36811017990112,0.0,0.12332459539175,43.2212219238281,0.0,0.0,5.14262294769287,2.0,0.0,0.0,2217.7119140625,0.0,43.8993301391602,0.0,3.42178750038147,4182.0,0.0,0.0,62.2516403198242,0.0,2.27375292778015,0.280068963766098,0.0,0.0,70.2455520629883,0.0,1.21420633792877,0.0,0.0,2629.61938476562,67.7951889038086,0.0,1.49184441566467,0.70404839515686,19.0,0.0,0.517360031604767,3707.36401367188,6.16992521286011,0.0,1.7211811542511,0.0,3996.28662109375,0.0,0.0,0.0,0.0,3615.015625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0,1.0,0.0,0.0,0.0,0.0,155.050003051758,8.0,0.965489387512207,0.0,0.0,0.930241763591766,0.0,0.0,0.0,0.0,3.0,0.863641321659088,11.7611560821533,1.0,1.0,28.1874618530273,0.0,0.0,0.0,0.542315006256104,0.0,0.0,0.0,0.0,-0.156027793884277,0.0,25.8192615509033,0.0,-0.0739272758364677,0.0,2.54052472114563,0.0,0.0,17.2780952453613,6.22369956970215,0.0,-0.0905019268393517,1.63616645336151,0.0,15.703540802002,9.09249496459961,1.0,0.0,0.0,2.03839635848999,0.793623507022858,13.1640119552612,4.0,12.8051338195801,-0.0288224350661039,0.0,0.0,2.28320217132568,0.0,10.7105731964111,12.0,0.0,0.0,0.0,0.0,0.0,8.72226715087891,0.0,0.0,0.0,28.994083404541,6.16128015518188
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,7.31985712051392,100.0,1.48720228672028,0.0,6.0,4.25,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.5,0.0,0.0,0.0,13.136905670166,0.0,0.0,1384.06005859375,0.0559016987681389,0.0,0.0635847300291061,0.931535124778748,7.6764702796936,2.0,0.0,0.0,0.086346834897995,0.0,291.0,0.0559016987681389,1.0,0.0,6.04389476776123,0.0,0.128973498940468,37.2799415588379,1.0,0.0,4.1069598197937,0.0,0.0,0.144337564706802,1466.45727539062,0.0161374304443598,26.4264812469482,0.0,3.06139326095581,790.0,0.0,0.0,39.1879425048828,0.0,1.8343311548233,0.170103460550308,0.0,1.0,39.9731712341309,0.0,1.2023104429245,0.0,0.0,1690.47534179688,51.3306350708008,0.0,2.09707522392273,0.63822990655899,5.0,0.0,0.22113448381424,2329.2109375,5.32192802429199,0.0,0.482744693756104,3.0,2287.609375,0.0,0.0,0.0,0.25,2197.52783203125,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.823738873004913,9.83856391906738,0.0,0.0,8.78538227081299,0.0,0.0,2.0,0.297450453042984,0.0,0.0,4.05879878997803,0.0,-0.144292622804642,0.0,14.5875759124756,0.0,-0.0125471195206046,0.0,1.64893853664398,0.0,0.0,9.54866027832031,3.22963523864746,2.0,0.0031556102912873,1.6217337846756,0.144337564706802,8.61419105529785,5.72910070419312,0.0,0.0,0.0,2.57488942146301,0.308925569057465,6.65785646438599,0.0,7.15706396102905,0.00793385040014982,0.0,0.0,2.90368175506592,0.0589255653321743,5.59413719177246,3.0,0.0,0.0,0.0,0.0,0.0,3.60843563079834,0.0,0.0,0.0,16.3718814849854,2.58756160736084
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,3.3950617313385,60.0,0.416503101587296,0.0,0.0,2.49307489395142,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,8.31315803527832,0.0,0.0,493.019989013672,0.0,0.0,0.0240562614053488,1.56154644489288,4.27858734130859,0.0,0.0,0.0,0.0500636547803879,0.0,110.0,0.25,1.0,0.0,4.32339096069336,0.0,0.292257726192474,20.4872226715088,0.0,0.0,2.11644005775452,0.0,0.0,0.0,761.038146972656,0.0833333358168602,14.2838296890259,0.0,1.15395152568817,189.0,0.0,1.0,22.5676593780518,0.0,0.84147435426712,0.0680413842201233,0.0,0.0,23.4996452331543,1.5,0.353064090013504,0.0,0.0,853.201232910156,14.2355670928955,0.0,2.72568082809448,0.15523587167263,5.0,0.0,0.170103460550308,1161.56921386719,4.58496236801147,0.0,2.63161587715149,0.0,979.30615234375,0.0,0.0,0.0,3.0,595.306640625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0,3.0,0.0,0.0,0.0,0.0,20.2299995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.741685152053833,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,3.0,0.0887349471449852,0.0,0.0,1.31037068367004,0.0,-0.0199520103633404,0.0,9.35337162017822,0.0,-0.045547753572464,0.0,1.98176753520966,0.0,0.0,5.40970230102539,2.9506402015686,1.0,0.0203751716762781,1.60304808616638,0.288675129413605,5.83056926727295,2.99169087409973,0.0,0.0,0.0,1.46831023693085,0.599679350852966,3.82292246818542,0.0,3.91468596458435,0.00658525573089719,0.0,0.0,1.72230970859528,0.144337564706802,2.33410310745239,3.0,0.0,0.0,0.0,0.0,0.0,1.8916779756546,0.0,0.0,0.0,10.0833330154419,1.13111865520477
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,7.34999990463257,72.0,0.939217805862427,,2.0,4.07679986953735,0.0,,,0.800000011920929,0.0,0.0,,0.0,0.0,,,0.0,3.96540641784668,,0.200000002980232,0.0,0.0,,1.26491105556488,,9.35660743713379,0.0,0.0,660.039978027344,0.0,,0.0277777779847383,0.227670907974243,5.13541078567505,0.0,,0.0,0.0277777779847383,,210.0,0.0,2.0,0.0,2.98652410507202,0.0,0.0448895953595638,19.0978755950928,0.0,0.0,1.91775572299957,0.0,,0.0,771.171447753906,0.0,17.9925518035889,0.0,1.25680637359619,446.0,,0.0,23.5414905548096,,0.739975929260254,0.0833333358168602,,0.0,25.3209190368652,0.111111111938953,0.347360581159592,0.0,0.0,855.117126464844,26.6492881774902,0.0,2.58189058303833,0.168736919760704,4.0,,0.0962250456213951,1091.85131835938,5.0,,1.83659911155701,0.0,1121.61254882812,,0.0,,0.0,968.364685058594,0.444444447755814,0.0,,,0.0,0.200000002980232,0.0,,0.0,0.0,22.0,2.0,,0.0,,,52.5999984741211,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.728590309619904,4.75757694244385,2.0,2.0,9.16719913482666,,,4.0,0.545748293399811,0.0,0.0,0.0,,-0.363224506378174,,11.9662551879883,,0.191436752676964,0.0,0.743570029735565,0.0,,7.70190715789795,1.94548285007477,,-0.029384208843112,0.505391359329224,0.0,6.14408445358276,3.19577264785767,,,,0.676681220531464,0.248005643486977,4.8246955871582,,4.3730788230896,-0.327122509479523,,,0.716039001941681,0.0,3.94007611274719,4.0,,0.0,,,0.0,2.69946551322937,,,,14.0625,1.52689099311829
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.611921787261963,0.0,1.0,3.59183669090271,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,9.02719783782959,0.0,0.0,179.059997558594,0.0,0.0,0.020833333954215,0.614465534687042,4.62962436676025,0.0,0.0,0.0,0.0793735086917877,0.0,168.0,0.0,0.0,0.0,3.60075283050537,0.0,0.145718693733215,39.4616661071777,0.0,0.0,2.34347581863403,0.0,0.0,0.0,836.866333007812,0.0,21.1835803985596,0.0,1.34579718112946,318.0,0.0,0.0,33.1453514099121,0.0,0.911625981330872,0.0555555559694767,0.0,0.0,42.568286895752,0.0,0.406637728214264,0.0,0.0,937.42529296875,32.4479637145996,0.0,0.0,0.13314488530159,6.0,0.0,0.205950379371643,1227.66320800781,4.80735492706299,0.0,0.0,0.0,1117.76635742188,0.0,0.0,0.0,0.0,712.489624023438,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.782510221004486,0.908560276031494,1.0,1.0,7.42111539840698,0.0,0.0,1.0,0.462374329566956,0.0,0.0,0.0,0.0,-0.165841609239578,0.0,10.7151784896851,0.0,-0.205116018652916,0.0,1.28202176094055,0.0,0.0,6.50290775299072,2.33358860015869,3.0,0.18231463432312,1.16525530815125,0.0,6.1345329284668,2.55570721626282,1.0,0.0,0.0,1.13314759731293,0.284517794847488,4.30905485153198,1.0,3.85326457023621,-0.00785452965646982,0.0,0.0,1.51129293441772,0.0,2.90312910079956,2.0,0.0,0.0,0.0,0.0,0.0,2.36031723022461,0.0,0.0,0.0,12.0714282989502,1.38072717189789
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,2.34375,28.0,0.0,0.0,2.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.25521373748779,0.0,0.0,319.019989013672,0.0,0.0,0.0,2.20710682868958,3.92310404777527,0.0,0.0,0.0,0.0,0.0,38.0,0.5,0.0,0.0,4.54182052612305,0.0,0.0,15.0727415084839,0.0,0.0,1.46155202388763,0.0,0.0,0.0,346.570983886719,0.0,8.61647796630859,0.0,1.20267558097839,46.0,0.0,0.0,10.1179227828979,0.0,0.0,0.0,0.0,0.0,6.44227266311646,1.5,0.0,0.0,0.0,337.362945556641,8.85521221160889,0.0,2.44948983192444,0.0,0.0,0.0,0.0,381.983642578125,3.80735492706299,0.0,0.0,0.0,188.636016845703,0.0,0.0,0.0,0.0,102.967315673828,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.66730785369873,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.164992839097977,0.0,0.0,0.0,0.0,-0.106648869812489,0.0,5.91421365737915,0.0,-0.0220172274857759,0.0,1.56066012382507,0.0,1.0,3.06066012382507,0.75,1.0,0.0825010687112808,1.06066012382507,0.353553384542465,3.31066012382507,1.0,0.0,0.0,0.0,1.55622899532318,0.0,1.0,0.0,0.25,-0.0363313965499401,0.0,0.0,0.400891870260239,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,5.02422142028809,60.0,0.553838074207306,0.0,0.0,3.70370364189148,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,7.78435516357422,0.0,0.0,328.040008544922,0.0,0.0,0.0277777779847383,0.427579373121262,4.12189674377441,0.0,0.0,0.0,0.0428372696042061,0.0,144.0,0.0,0.0,0.0,2.99212765693665,0.0,0.0215165745466948,23.0361614227295,0.0,0.0,1.6918066740036,0.0,0.0,0.0,634.539489746094,0.0,16.2801055908203,0.0,0.975118100643158,262.0,0.0,0.0,23.6704959869385,0.0,0.564120888710022,0.0833333358168602,0.0,0.0,21.7807807922363,0.0,0.28332856297493,0.0,0.0,691.6591796875,16.8799991607666,0.0,0.854574024677277,0.0945765152573586,6.0,0.0,0.142258897423744,857.682006835938,4.70043992996216,0.0,1.70914804935455,1.0,733.721923828125,0.0,0.0,0.0,0.0,524.53466796875,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735978245735168,3.53277564048767,1.0,1.0,6.28519821166992,0.0,0.0,1.0,0.38379779458046,0.0,0.0,0.0,0.0,-0.153553768992424,0.0,9.84493541717529,0.0,-0.150664940476418,0.0,1.0618349313736,1.0,0.0,6.09222412109375,1.92735350131989,1.0,0.123567394912243,0.550152063369751,0.0,5.59480619430542,1.82243645191193,1.0,0.0,0.0,0.541674971580505,0.235702261328697,3.88818764686584,1.0,2.34208154678345,0.0386367365717888,0.0,0.0,0.525110840797424,0.0,2.57175087928772,4.0,0.0,0.0,0.0,0.0,0.0,1.87254202365875,0.0,0.0,0.0,11.0769233703613,1.10182154178619
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,4.7039999961853,84.0,1.52478992938995,,1.0,2.83111119270325,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,3.14734530448914,,0.0,0.0,1.43721640110016,,0.63245552778244,,9.65008163452148,0.0,0.0,784.039978027344,0.0360843911767006,,0.135100573301315,1.09919619560242,5.16204738616943,0.0,,0.0,0.190714806318283,,208.0,0.144337564706802,1.0,0.0,4.39117097854614,0.0,0.0328614637255669,18.6833953857422,1.0,0.0,2.44751119613647,0.0,,0.0833333358168602,902.191467285156,0.0,18.9928302764893,0.0,1.81172013282776,425.0,,0.0,29.2060451507568,,1.22671377658844,0.341746121644974,,0.0,25.2652988433838,0.595275402069092,0.60541707277298,0.0,0.0,1052.16345214844,21.6570148468018,0.0,2.70229744911194,0.323538035154343,5.0,,0.58547580242157,1517.44091796875,5.0,,3.10280632972717,1.0,1305.22058105469,,0.0,,1.56827390193939,1047.15185546875,0.5,0.0,,,0.0,0.333333343267441,0.0,,1.0,0.0,22.0,3.0,,0.0,,,51.0499992370605,3.0,0.0,,,0.0,,0.0,0.0,,1.0,0.624947071075439,3.14734530448914,0.0,1.0,6.85405731201172,,,2.0,0.422109037637711,0.0,0.0,1.51967132091522,,-0.309886932373047,,11.7591485977173,,0.124199606478214,0.0,1.96519804000854,0.0,,7.51596832275391,2.73729491233826,,0.0409429334104061,1.08976674079895,0.25,7.43650150299072,4.53355503082275,,,,1.63325119018555,0.136082768440247,5.36593198776245,,6.39498090744019,-0.165384143590927,,,1.84952402114868,0.0,4.44936418533325,3.0,,0.0,,,0.0,3.6977527141571,,,,12.4567470550537,2.29166650772095
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,6.96320009231567,88.0,1.43432748317719,0.0,0.0,3.75,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7063150405884,0.0,0.0,990.02001953125,0.0,0.0,0.0641500279307365,0.540930271148682,6.00955057144165,0.0,0.0,0.0,0.0370370373129845,0.0,231.0,0.0,2.0,0.0,4.48704481124878,0.0,0.113993309438229,19.1344566345215,1.0,0.0,2.95353531837463,0.0,0.0,0.0,1192.95935058594,0.0,19.8306484222412,0.0,2.02678084373474,575.0,0.0,0.0,26.0517425537109,0.0,1.42042076587677,0.20412415266037,0.0,1.0,27.660737991333,0.5,0.662008166313171,0.0,0.0,1365.228515625,27.9931087493896,0.0,3.47665739059448,0.376480937004089,10.0,0.0,0.117851130664349,1817.49609375,5.16992521286011,0.0,2.55577230453491,0.0,1875.41162109375,0.0,0.0,0.0,0.0,1727.71813964844,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,20.3099994659424,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.681207716464996,13.9952611923218,1.0,1.0,14.2708406448364,0.0,0.0,0.0,0.207722350955009,0.0,0.0,0.0,0.0,-0.12873138487339,0.0,12.9578189849854,0.0,0.0487277060747147,0.0,0.970227897167206,1.0,0.0,8.69837760925293,2.47874140739441,0.0,-0.024456487968564,1.02157700061798,0.0,7.4766640663147,3.66945195198059,0.0,0.0,0.0,1.30304384231567,0.367711216211319,6.04701137542725,1.0,5.67989349365234,0.00293182791210711,0.0,0.0,1.68163049221039,0.0,4.72607946395874,10.0,0.0,0.0,0.0,0.0,0.0,3.88240218162537,0.0,0.0,0.0,14.4099721908569,2.071697473526
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,4.0,44.0,0.319035589694977,0.0,1.0,3.11111116409302,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24855852127075,0.0,0.0,439.010009765625,0.0,0.0,0.0320750139653683,0.353553384542465,3.58316898345947,0.0,0.0,0.0,0.0226804614067078,0.0,92.0,0.0,1.0,0.0,2.66700649261475,0.0,0.0,10.3599882125854,0.0,0.0,1.40050220489502,0.0,0.0,0.0,518.048767089844,0.0,10.1661853790283,0.0,0.985878348350525,126.0,0.0,0.0,12.3323707580566,0.0,0.564235091209412,0.102062076330185,0.0,0.0,9.16618537902832,0.0,0.214650183916092,0.0,0.0,547.326354980469,7.33237028121948,0.0,1.46086823940277,0.0977392047643661,5.0,0.0,0.0721687823534012,637.277465820312,4.32192802429199,0.0,1.15470051765442,2.0,488.340484619141,0.0,0.0,0.0,0.0,331.228759765625,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,26.0200004577637,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.765105187892914,7.73231601715088,0.0,0.0,5.63817358016968,0.0,0.0,1.0,0.0299612805247307,0.0,0.0,0.0,0.0,-0.00714539038017392,0.0,7.39734125137329,0.0,-0.0102679599076509,0.0,0.61237245798111,1.0,0.0,4.7876935005188,0.642228543758392,0.0,0.0014676081482321,0.321975260972977,0.0,4.13358497619629,1.04188847541809,0.0,0.0,0.0,0.439826399087906,0.0,2.5294828414917,0.0,1.09341299533844,0.000889695598743856,0.0,0.0,0.377862244844437,0.0,2.08950853347778,5.0,0.0,0.0,0.0,0.0,0.0,1.45456779003143,0.0,0.0,0.0,8.10000038146973,0.595522046089172
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,16.6316928863525,152.0,1.74521541595459,0.0,3.0,13.0375738143921,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,3.01175236701965,0.0,0.0,0.0,1.18259084224701,0.0,0.5,0.0,21.8660202026367,0.0,0.0,4569.02001953125,0.0,0.0,0.0441941730678082,1.89205646514893,11.7496709823608,0.0,0.0,0.0,0.158098042011261,0.0,1141.0,0.176776692271233,6.0,0.0,9.44122123718262,0.0,0.249318152666092,34.5489387512207,0.0,0.0,5.81564903259277,0.0,0.0,0.0,2321.62646484375,0.0510310381650925,33.9962768554688,0.0,3.73140048980713,4618.0,0.0,1.0,44.4386520385742,0.0,1.98293280601501,0.0589255653321743,0.0,0.0,45.6604614257812,2.87451529502869,1.41013729572296,0.0,0.0,2520.07885742188,38.6641845703125,0.0,16.7392387390137,0.529545068740845,12.0,0.0,0.218443363904953,3157.11083984375,6.04439401626587,0.0,8.3827018737793,3.0,3101.64038085938,0.0,0.0,0.0,1.49277532100677,2660.9443359375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,44.0,8.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.676844000816345,19.1707859039307,1.0,7.0,18.6885356903076,0.0,0.0,7.0,0.286501944065094,0.0,0.0,2.57501292228699,0.0,-0.205071851611137,0.0,24.8551597595215,0.0,0.116259053349495,0.0,2.74146008491516,0.0,0.0,15.5625867843628,4.92043304443359,0.0,-0.0611844472587109,2.71184825897217,0.20412415266037,13.8665323257446,6.3897385597229,1.0,0.0,0.0,3.53364133834839,0.534517824649811,10.1511459350586,1.0,6.55721378326416,0.00548312906175852,0.0,0.0,3.44261074066162,0.0833333358168602,6.88434457778931,0.0,0.0,0.0,0.0,0.0,0.0,4.19538545608521,0.0,0.0,0.0,31.0303039550781,3.26522040367126
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.75,66.0,0.844240128993988,0.0,0.0,1.33136093616486,0.0,0.0,1.0,0.666666686534882,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,6.38743495941162,0.0,0.0,192.050003051758,0.048472922295332,0.0,0.145005211234093,0.542526960372925,4.05389451980591,0.0,0.0,0.0,0.182958841323853,0.0,105.0,0.0323152802884579,1.0,0.0,3.26986527442932,0.0,0.11712346971035,20.8111476898193,0.0,0.0,2.35721158981323,0.0,0.0,0.0680413842201233,851.110656738281,0.00932861771434546,22.3943252563477,0.0,1.71350407600403,170.0,0.0,0.0,28.7728691101074,0.0,0.994844377040863,0.383682519197464,0.0,0.0,26.8850765228271,0.0,0.430215120315552,0.0,0.0,1011.07263183594,17.5436458587646,0.0,0.0,0.219275966286659,5.0,0.0,0.684640526771545,1511.94177246094,4.58496236801147,0.0,0.0,0.0,1207.29064941406,0.0,0.0,0.0,0.0,650.422912597656,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,71.620002746582,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.659144639968872,3.96540641784668,1.0,1.0,5.55315780639648,0.0,0.0,0.0,0.272041648626328,0.0,0.0,0.0,0.0,-0.165845021605492,0.0,8.76758480072021,0.0,0.149628207087517,0.0,1.54011297225952,0.0,0.0,5.61099052429199,2.80213809013367,0.0,-0.182315424084663,1.03281950950623,0.20412415266037,5.72479391098022,4.93283939361572,0.0,0.0,0.0,1.45228886604309,0.428855359554291,4.40215826034546,2.0,6.51542568206787,0.0627093464136124,0.0,0.0,1.43801152706146,0.0833333358168602,3.94350004196167,4.0,0.0,0.0,0.0,0.0,0.0,2.81080460548401,0.0,0.0,0.0,8.59171581268311,1.36740863323212
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,4.48148155212402,62.0,0.480059146881104,0.0,0.0,2.26843094825745,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,0.0,0.5,0.0,0.0,0.0,0.5,0.0,8.18619728088379,0.0,0.0,205.050003051758,0.0,0.0,0.020833333954215,0.486501425504684,4.08468055725098,0.0,0.0,0.0,0.0661673992872238,0.0,107.0,0.0,1.0,0.0,3.05700969696045,0.0,0.0984921529889107,30.7489147186279,0.0,0.0,2.08938550949097,0.0,0.0,0.0,765.266784667969,0.0,18.2318420410156,0.0,1.39634561538696,226.0,0.0,0.0,27.9097862243652,0.0,0.856650769710541,0.0555555559694767,0.0,0.0,35.0153160095215,0.0,0.244910433888435,0.0,0.0,872.808410644531,37.8123054504395,0.0,0.447213590145111,0.100036710500717,5.0,0.0,0.182469829916954,1178.14831542969,4.70043992996216,0.0,1.61098504066467,0.0,1164.56408691406,0.0,0.0,0.0,0.0,794.781677246094,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.77512526512146,1.0,1.0,1.0,4.74510288238525,0.0,0.0,0.0,0.414149522781372,0.0,0.0,0.0,0.0,-0.179846987128258,0.0,10.0080718994141,0.0,0.0126771638169885,0.0,1.05193173885345,0.0,0.0,6.07458591461182,2.37329196929932,2.0,-0.167819365859032,0.953509449958801,0.0,5.42538833618164,4.11451005935669,1.0,0.0,0.0,1.27276432514191,0.331264495849609,4.2009105682373,1.0,5.51226091384888,0.161904260516167,0.0,0.0,1.48338282108307,0.0,3.55964088439941,2.0,0.0,0.0,0.0,0.0,0.0,2.40202164649963,0.0,0.0,0.0,11.0769233703613,0.84684157371521
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,9.33333301544189,106.0,2.0134174823761,0.0,9.0,4.99671268463135,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.13593721389771,0.0,0.25,0.0,0.0,0.0,0.400000005960464,0.0,14.4681510925293,0.0,0.0,2038.05004882812,0.0,0.0,0.212861090898514,0.628559231758118,9.57429885864258,1.0,0.0,0.0,0.170400381088257,0.0,403.0,0.0,1.0,0.0,7.28036165237427,0.0,0.141514807939529,30.8111476898193,2.0,0.0,5.69771766662598,0.0,0.0,0.0,1601.94946289062,0.0,28.0554981231689,0.0,4.63077735900879,1086.0,0.0,0.0,35.8306770324707,0.0,3.5913724899292,0.157617628574371,0.0,0.0,39.6610488891602,0.142857149243355,1.98993325233459,0.0,0.0,1829.66186523438,42.7083549499512,0.0,3.05166077613831,1.34679663181305,3.0,0.0,0.234186708927155,2444.97412109375,5.45943164825439,0.0,2.15865564346313,6.0,2567.93286132812,0.0,0.0,0.0,0.0,2340.74169921875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.747515738010406,8.3165111541748,0.0,4.0,16.4871616363525,0.0,0.0,5.0,0.385847330093384,0.0,0.0,0.0,0.0,-0.0798235014081001,0.0,15.9493827819824,0.0,-0.050405390560627,0.0,1.08251559734344,2.0,0.0,10.66823387146,2.68069767951965,0.0,-0.134456500411034,1.58955371379852,0.0,8.8524751663208,4.97807788848877,1.0,0.0,0.0,2.61138033866882,0.296023726463318,7.11196231842041,2.0,6.81432247161865,-0.0170368682593107,0.0,0.0,3.32676243782043,0.0,6.21246337890625,0.0,0.0,0.0,0.0,0.0,0.0,4.68354272842407,0.0,0.0,1.0,18.3402652740479,3.1129903793335
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.51999998092651,36.0,0.0,0.0,0.0,1.79999995231628,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,3.94355487823486,0.0,0.0,88.0400009155273,0.0,0.0,0.0166666675359011,0.115470051765442,2.00511074066162,0.0,0.0,0.0,0.01490711979568,0.0,58.0,0.0,0.0,0.0,1.24973106384277,0.0,0.0,10.2689142227173,0.0,0.0,0.6363884806633,0.0,0.0,0.0,256.398010253906,0.0,9.35654258728027,0.0,0.31819424033165,62.0,0.0,0.0,12.4358568191528,0.0,0.185819894075394,0.0833333358168602,0.0,0.0,9.10348606109619,0.0,0.0298142395913601,0.0,0.0,272.112457275391,2.66418385505676,0.0,0.0,0.0,2.0,0.0,0.16666667163372,321.285400390625,4.0,0.0,0.0,0.0,212.157257080078,0.0,0.0,0.0,0.0,53.5209732055664,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.529770731925964,1.0,2.0,0.0,2.82842707633972,0.0,0.0,0.0,0.198094815015793,2.0,0.0,0.0,0.0,-0.0912953838706017,0.0,5.98312759399414,0.0,-0.0210751444101334,0.0,0.577350258827209,0.0,0.0,3.78769373893738,0.816496610641479,0.0,0.0631899237632751,0.118306443095207,0.0,3.3650438785553,0.760079681873322,0.0,0.0,0.0,0.088967464864254,0.0,2.30453038215637,0.0,1.13807117938995,-0.0779722630977631,0.0,0.0,0.0860826075077057,0.0,1.4267463684082,2.0,0.0,0.0,0.0,0.0,0.0,1.30473780632019,0.0,0.0,0.0,6.125,0.333333343267441
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,4.7039999961853,84.0,1.68680465221405,0.0,1.0,2.83111119270325,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,1.43721640110016,0.0,0.0,0.0,10.4247560501099,0.0,0.0,985.02001953125,0.0,0.0,0.0420984588563442,1.18406677246094,5.76529026031494,0.0,0.0,0.0,0.108837112784386,0.0,223.0,0.144337564706802,3.0,0.0,4.81444072723389,0.0,0.0625,17.1344566345215,0.0,0.0,2.76106548309326,0.0,0.0,0.0,1111.56408691406,0.0,17.9965553283691,0.0,2.21726036071777,425.0,0.0,0.0,26.8272018432617,0.0,1.34949052333832,0.116153903305531,0.0,0.0,25.1627388000488,1.17047572135925,0.802255868911743,0.0,0.0,1295.2197265625,21.9965553283691,0.0,5.01582050323486,0.429923564195633,6.0,0.0,0.347887694835663,1856.58715820312,5.0,0.0,4.5214262008667,0.0,1763.73461914062,0.0,0.0,0.0,1.80720400810242,1356.21643066406,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,4.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.804174184799194,3.24283146858215,0.0,1.0,9.20227718353271,0.0,0.0,5.0,0.221784844994545,0.0,0.0,1.56207597255707,0.0,-0.0921007469296455,0.0,11.7591485977173,0.0,-0.0378637462854385,0.0,1.94968259334564,0.0,0.0,7.51596832275391,2.73131132125854,0.0,0.0082508884370327,1.29027354717255,0.25,7.44143295288086,4.94963073730469,1.0,0.0,0.0,2.10364699363708,0.164266422390938,5.27386426925659,0.0,6.79439353942871,-0.0330193378031254,0.0,0.0,2.38561940193176,0.0,4.79595565795898,3.0,0.0,0.0,0.0,0.0,0.0,3.64696288108826,0.0,0.0,0.0,12.4567470550537,2.4912314414978
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,6.40582704544067,104.0,2.02689647674561,0.0,1.0,3.62130188941956,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.92513632774353,0.0,0.0,0.0,1.37753260135651,0.0,0.0,0.0,11.2944574356079,0.0,0.0,776.080017089844,0.0,0.0,0.0541300922632217,0.707448959350586,6.34039735794067,2.0,0.0,0.0,0.0933028012514114,0.0,317.0,0.0134987309575081,1.0,0.0,4.85109949111938,0.0,0.168842926621437,34.0733184814453,0.0,0.0,3.57219219207764,0.0,0.0,0.0,1183.64111328125,0.00449957698583603,26.2200984954834,0.0,2.26736545562744,797.0,0.0,0.0,43.5361862182617,0.0,1.37162125110626,0.138888895511627,0.0,1.0,48.9999122619629,0.0,0.754760503768921,0.0,0.0,1387.61462402344,40.5771141052246,0.0,0.783501863479614,0.464842200279236,5.0,0.0,0.272249013185501,1940.05639648438,5.32192802429199,0.0,1.22089838981628,2.0,1992.6435546875,0.0,0.0,0.0,0.111111111938953,1578.6201171875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,33.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.694987177848816,3.92513632774353,1.0,1.0,8.69380855560303,0.0,0.0,2.0,0.594916343688965,0.0,0.0,1.61098504066467,0.0,-0.272082686424255,0.0,14.9138488769531,0.0,-0.108447074890137,0.0,2.36467933654785,2.0,0.0,9.34155368804932,4.44852209091187,1.0,0.0903846770524979,1.52401638031006,0.288675129413605,9.11740112304688,6.05244159698486,0.0,0.0,3.0,1.81097424030304,0.786957681179047,7.18844079971313,1.0,7.99207496643066,-0.00165700307115912,0.0,0.0,1.92012345790863,0.144337564706802,5.39546060562134,4.0,0.0,0.0,0.0,0.0,0.0,4.07628583908081,0.0,0.0,0.0,16.3718814849854,2.67729735374451
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,7.2664361000061,116.0,2.51125693321228,0.0,6.0,3.75308632850647,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.0,0.0,2.0,0.0,0.0,0.0,14.0835390090942,0.0,0.0,1563.06994628906,0.0899223908782005,0.0,0.128707602620125,0.899398744106293,8.34843254089355,2.0,0.0,0.0,0.173508182168007,0.0,354.0,0.0294627826660872,1.0,0.0,6.50120544433594,0.0,0.100940354168415,40.0544090270996,0.0,0.0,4.4887170791626,0.0,0.0,0.246399641036987,1584.39526367188,0.00850517302751541,30.4227561950684,0.0,3.46676063537598,1000.0,0.0,0.0,46.2907791137695,0.0,2.03283381462097,0.373366594314575,0.0,1.0,45.3567276000977,0.0,1.43963015079498,0.0,0.0,1869.89819335938,59.1927146911621,0.0,1.84706079959869,0.828609704971313,5.0,0.0,0.523883938789368,2677.78686523438,5.45943164825439,0.0,0.689297556877136,4.0,2576.9951171875,0.0,0.0,0.0,0.200000002980232,2571.51806640625,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.714452743530273,8.59684944152832,0.0,0.0,11.1509618759155,0.0,0.0,3.0,0.54921168088913,0.0,0.0,3.47938084602356,0.0,-0.318835407495499,0.0,15.5791397094727,0.0,-0.0384028926491737,0.0,1.66026616096497,1.0,0.0,10.6269588470459,3.5301513671875,2.0,0.102309867739677,1.63130581378937,0.102062076330185,9.61647987365723,6.55422782897949,2.0,0.0,0.0,2.62685322761536,0.260110020637512,7.83062505722046,0.0,8.4313440322876,-0.000936301541514695,0.0,0.0,2.93938231468201,0.0416666679084301,6.96333885192871,3.0,0.0,0.0,0.0,0.0,0.0,4.74748420715332,0.0,0.0,0.0,16.84375,3.71878933906555
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,7.71349859237671,112.0,1.9277560710907,0.0,0.0,4.30839014053345,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.91424512863159,0.0,0.333333343267441,0.0,3.14734530448914,0.0,0.816496610641479,0.0,13.7276496887207,0.0,0.0,1059.05004882812,0.0,0.0,0.0555555559694767,1.05220520496368,7.54888582229614,0.0,0.0,0.0,0.0907718539237976,0.0,337.0,0.0279508493840694,2.0,0.0,6.05113124847412,0.0,0.145252838730812,39.7489128112793,1.0,0.0,3.66609668731689,0.0,0.0,0.0,1536.28918457031,0.0232923738658428,28.2318420410156,0.0,2.33588099479675,993.0,0.0,0.0,43.906063079834,0.0,1.64509081840515,0.16666667163372,0.0,0.0,48.3447151184082,0.5,0.989488005638123,0.0,0.0,1787.08056640625,43.8848533630371,0.0,2.46885371208191,0.515265464782715,10.0,0.0,0.25,2507.5107421875,5.45943164825439,0.0,2.92173647880554,1.0,2666.365234375,0.0,0.0,0.0,0.5,2432.45239257812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,2.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.707413196563721,8.69190216064453,1.0,1.0,15.5898456573486,0.0,0.0,2.0,0.423472315073013,0.0,0.0,3.26598644256592,0.0,-0.185796201229095,0.0,16.3280620574951,0.0,-0.103609539568424,0.0,2.07462286949158,1.0,0.0,10.335259437561,4.58840990066528,2.0,0.134018659591675,1.61715066432953,0.0962250456213951,9.81021308898926,6.98256731033325,1.0,0.0,0.0,1.91883623600006,0.733301997184753,7.67780923843384,1.0,9.56938934326172,0.0234984494745731,0.0,0.0,2.21772146224976,0.164266422390938,5.86328792572021,8.0,0.0,0.0,0.0,0.0,0.0,4.49943161010742,0.0,0.0,0.0,18.3402652740479,3.01444935798645
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.22684288024902,82.0,1.09092390537262,,4.0,3.99583768844604,0.0,,,0.75,0.0,0.0,,0.0,0.0,,,0.0,3.30192732810974,,0.0,0.0,0.0,,0.25,,11.9580812454224,0.0,0.0,1138.0400390625,0.0,,0.0240562614053488,0.403632521629333,6.6851634979248,0.0,,0.0,0.0447789765894413,,199.0,0.0,2.0,0.0,4.27240991592407,0.0,0.0882295519113541,27.6216793060303,0.0,0.0,3.13706588745117,0.0,,0.0,1180.94067382812,0.0,21.446569442749,0.0,2.1685688495636,569.0,,0.0,26.8893165588379,,1.4793416261673,0.0680413842201233,,,35.5335540771484,0.451168537139893,0.801738023757935,0.0,0.0,1337.33093261719,36.8369598388672,0.0,5.12322807312012,0.354189842939377,4.0,,0.135508760809898,1782.46008300781,5.16992521286011,,3.27953839302063,2.0,2004.66821289062,,0.0,,0.0,1867.35388183594,0.428571432828903,0.0,,,0.0,0.0,0.0,,0.0,0.0,28.0,3.0,,0.0,,,29.5400009155273,3.0,0.0,,,0.0,,0.0,0.0,,0.0,0.773344218730927,6.41050004959106,1.0,1.0,11.7720756530762,,,3.0,0.433464467525482,0.0,0.0,0.0,,-0.272866606712341,,13.5436058044434,,0.0924912318587303,0.0,0.816229462623596,0.0,,8.68860054016113,2.43504238128662,,-0.0926800742745399,1.07702970504761,0.0,6.6829719543457,4.17402601242065,,,,1.65428960323334,0.252697080373764,5.77849531173706,,6.2009449005127,0.0607315376400948,,,2.10011291503906,0.0,4.55618572235107,3.0,,0.0,,,0.0,3.67804598808289,,,,16.0555553436279,2.2061812877655
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.76470589637756,108.0,1.57623195648193,0.0,1.0,1.59933364391327,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.176776692271233,3.78929138183594,0.0,0.25,0.0,3.67097783088684,0.0,0.0,0.0,11.4706544876099,0.530330061912537,0.0,655.049987792969,0.425698399543762,0.0,0.481943398714066,1.73357236385345,6.40211963653564,0.0,0.0,0.176776692271233,0.951298296451569,0.0,226.0,0.176776692271233,0.0,0.0,6.28722429275513,0.557677507400513,0.511588871479034,35.3344345092773,0.0,0.0,4.51534080505371,0.0,0.0,0.487938940525055,1334.72875976562,0.120663210749626,25.0662136077881,0.0,3.02415728569031,542.0,0.0,2.0,41.242805480957,0.0,1.74781429767609,1.03428184986115,0.0,1.0,42.958797454834,0.333333343267441,1.05126416683197,0.0,0.0,1662.33947753906,43.4339790344238,0.0,1.84957933425903,0.541323840618134,6.0,0.0,2.47626256942749,2409.38549804688,5.16992521286011,0.0,2.58640933036804,1.0,2202.01806640625,0.0,0.0,0.0,2.82842707633972,1665.06970214844,0.428571432828903,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,31.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.818414568901062,1.79389321804047,2.0,2.0,8.43566703796387,0.0,0.0,2.0,0.344547629356384,0.0,0.0,2.55577230453491,0.0,-0.163417145609856,0.0,13.2925291061401,0.0,0.133929923176765,0.0,2.44306230545044,0.0,0.0,8.29334831237793,5.82714796066284,2.0,-0.233697444200516,3.17748928070068,0.20412415266037,8.84394073486328,9.2583703994751,0.0,0.0,0.0,3.86199474334717,1.09219539165497,7.66134548187256,2.0,13.1276941299438,0.173172414302826,0.0,0.0,4.3005895614624,0.235702261328697,6.22451829910278,3.0,0.0,0.0,0.0,0.0,0.0,4.30947589874268,0.0,0.0,0.0,13.0050001144409,2.95137143135071
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.93877553939819,108.0,2.03003001213074,0.0,0.0,0.900890529155731,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.08567523956299,0.0,0.0,0.0,8.54785442352295,0.0,0.0,0.0,13.3240051269531,0.0,0.0,304.070007324219,0.137066692113876,0.0,0.685173511505127,2.70293641090393,7.55035066604614,0.0,0.0,0.0,2.18948459625244,0.0,166.0,0.324377715587616,0.0,0.0,8.28638744354248,0.0,2.69271945953369,70.9892730712891,4.0,0.0,8.60579872131348,0.0,0.0,0.179558381438255,2293.88208007812,1.02878987789154,32.6621627807617,0.0,6.59653854370117,388.0,0.0,0.0,73.9405517578125,0.0,4.82770586013794,0.786638617515564,0.0,0.0,144.78271484375,0.0,3.05369520187378,0.0,0.0,3031.349609375,118.978088378906,0.0,0.0,1.55455756187439,4.0,0.0,2.36799788475037,5338.248046875,5.08746290206909,0.0,0.0,2.0,5204.19580078125,0.0,0.0,0.0,0.0,2816.2841796875,0.5,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.558619022369385,1.0,0.0,2.0,4.47979211807251,0.0,0.0,0.0,0.302197933197021,0.0,0.0,2.03964900970459,0.0,-0.00938520021736622,0.0,12.8009653091431,0.0,-0.0841009095311165,0.0,2.61046195030212,3.0,0.0,7.70324802398682,8.76909351348877,7.0,-0.153267174959183,9.21094512939453,0.291666656732559,8.45464515686035,15.9072532653809,0.0,0.0,0.0,16.0753898620605,2.42120456695557,8.77745246887207,0.0,26.2001781463623,0.0142642995342612,0.0,0.0,26.106128692627,0.863365292549133,7.15872097015381,0.0,0.0,0.0,0.0,0.0,0.0,5.42301988601685,0.0,0.0,0.0,12.055401802063,3.6037712097168
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.5791956782341,0.0,0.0,3.59183669090271,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,8.84089851379395,0.0,0.0,302.049987792969,0.0,0.0,0.0240562614053488,0.582126975059509,4.60551023483276,0.0,0.0,0.0,0.0643754005432129,0.0,168.0,0.0,0.0,0.0,3.51669716835022,0.0,0.0600924119353294,31.7489147186279,0.0,0.0,2.07590556144714,0.0,0.0,0.0,776.630920410156,0.0,19.2318420410156,0.0,1.26468169689178,316.0,0.0,0.0,29.5739707946777,0.0,0.750403881072998,0.0680413842201233,0.0,0.0,31.6162414550781,0.0,0.359954923391342,0.0,0.0,861.397155761719,27.5642414093018,0.0,0.646330416202545,0.132234662771225,6.0,0.0,0.184195280075073,1109.24572753906,4.80735492706299,0.0,1.85053586959839,1.0,1002.97418212891,0.0,0.0,0.0,0.0,695.629150390625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.953249633312225,1.65096366405487,1.0,1.0,6.58555555343628,0.0,0.0,1.0,0.414854943752289,0.0,0.0,0.0,0.0,-0.15866807103157,0.0,10.7151784896851,0.0,-0.177628308534622,0.0,1.26007962226868,1.0,0.0,6.50290775299072,2.51532387733459,2.0,0.185659170150757,0.849579513072968,0.0,6.11259078979492,2.44182443618774,1.0,0.0,0.0,0.923094213008881,0.353553384542465,4.42175436019897,1.0,3.46788930892944,-0.0368339642882347,0.0,0.0,1.03878808021545,0.0,2.827956199646,3.0,0.0,0.0,0.0,0.0,0.0,2.205730676651,0.0,0.0,0.0,12.0714282989502,1.2748931646347
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,3.9375,30.0,0.0,0.0,0.0,7.19999980926514,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.68328142166138,0.0,0.0,113.059997558594,0.0,0.0,0.0,0.335410207509995,2.59164071083069,2.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,0.200000002980232,1.84164083003998,0.0,0.0,21.6954574584961,0.0,1.63299322128296,0.522910177707672,0.0,0.0,0.0,463.039764404297,0.0,11.3642997741699,0.0,0.230205103754997,74.0,0.0,0.0,17.5062026977539,0.0,0.211977556347847,0.0,0.0,0.0,9.94690418243408,0.0,0.0,0.0,0.0,444.935516357422,7.67194080352783,0.0,0.0,0.0,0.0,0.0,0.0,444.795806884766,4.0,0.0,0.0,0.0,293.127532958984,0.0,0.0,2.0,0.0,228.941986083984,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,2.0,0.0,0.0,149.360000610352,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.445820510387421,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.127752795815468,0.0,0.0,0.0,0.0,-0.081574983894825,0.0,6.56891393661499,0.0,-0.00648657139390707,0.0,0.816496610641479,0.0,0.0,3.62589764595032,0.577350258827209,0.0,0.0625286996364594,0.167705103754997,0.0,3.3650438785553,0.333333343267441,0.0,0.0,0.0,0.0838525518774986,0.0,1.32136726379395,0.0,0.666666686534882,-0.0573898293077946,0.0,0.0,0.154426276683807,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,8.0,0.0
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,25.0956726074219,344.0,6.86442995071411,0.0,6.0,14.5880489349365,0.0,0.0,5.0,0.923076927661896,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.57018876075745,0.0,8.43344783782959,0.0,7.85780143737793,0.0,41.5266075134277,0.0,0.0,18210.1796875,0.0,0.0,0.0729258581995964,3.93277454376221,23.4467678070068,0.0,0.0,0.0,0.257648050785065,0.0,2593.0,0.19832518696785,1.0,0.0,19.9492092132568,0.0,0.69092470407486,79.5259628295898,5.0,0.0,14.0400400161743,0.0,0.0,0.0,4781.43408203125,0.0359928272664547,78.1329498291016,0.0,10.3356018066406,20549.0,0.0,0.0,120.710205078125,0.0,6.7848014831543,0.126311302185059,0.0,1.0,148.128128051758,8.62070846557617,4.0680136680603,0.0,0.0,5630.22021484375,161.290588378906,0.0,16.1263046264648,2.3083975315094,4.0,0.0,0.620830178260803,8122.3515625,7.04439401626587,0.0,35.9142837524414,20.0,9444.3603515625,0.0,0.0,0.0,5.77380418777466,10029.58203125,0.479999989271164,0.0,0.0,0.0,0.727928221225739,4.57831048965454,0.0,0.0,3.0,0.0,124.0,14.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,7.85652256011963,2.0,3.0,33.2530250549316,0.0,0.0,12.0,2.41405749320984,0.0,0.0,3.52173233032227,0.0,-1.02771043777466,0.0,49.6367340087891,0.0,-0.511655390262604,0.0,7.14507865905762,18.0,0.0,30.7581310272217,15.0467081069946,0.0,0.242509827017784,7.03544282913208,0.525238394737244,29.67991065979,24.0956211090088,9.0,0.0,0.0,10.2175445556641,2.01844692230225,23.9019260406494,3.0,35.5588073730469,0.259362131357193,0.0,0.0,12.8930768966675,0.201184466481209,19.3440189361572,0.0,0.0,0.0,0.0,0.0,0.0,14.743631362915,0.0,0.0,0.0,58.5696296691895,10.0000848770142
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,8.99173545837402,80.0,1.27131330966949,0.0,4.0,5.68047332763672,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,10.6406850814819,0.0,0.0,919.049987792969,0.0,0.0,0.0215165745466948,0.231216385960579,5.98922491073608,0.0,0.0,0.0,0.0215165745466948,0.0,336.0,0.0,1.0,0.0,3.70395278930664,0.0,0.0246471762657166,21.4578647613525,0.0,0.0,2.08288264274597,0.0,0.0,0.0,817.49853515625,0.0,20.3249225616455,0.0,1.1821516752243,721.0,0.0,0.0,26.0400447845459,0.0,0.748760044574738,0.0833333358168602,0.0,0.0,27.7602214813232,0.0769230797886848,0.382964849472046,0.0,0.0,884.193603515625,23.9298534393311,0.0,2.83364534378052,0.19477005302906,3.0,0.0,0.0962250456213951,1082.75354003906,5.16992521286011,0.0,1.29867160320282,2.0,1072.11938476562,0.0,0.0,0.0,0.0,891.766784667969,0.461538463830948,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,23.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.761473953723907,4.98904466629028,3.0,2.0,9.0792064666748,0.0,0.0,4.0,0.642045915126801,1.0,0.0,0.0,0.0,-0.395910680294037,0.0,13.3804693222046,0.0,0.0619498901069164,0.0,0.804737865924835,0.0,0.0,8.6850700378418,2.04044008255005,0.0,0.0142170591279864,0.430390179157257,0.0,6.91388463973999,2.58874797821045,2.0,0.0,0.0,0.451420277357101,0.235702261328697,5.45201110839844,2.0,3.03473854064941,0.10186567902565,0.0,0.0,0.458333313465118,0.0,3.80665445327759,3.0,0.0,0.0,0.0,0.0,0.0,2.85095953941345,0.0,0.0,0.0,16.0555553436279,1.79790842533112
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.24489784240723,72.0,0.850607395172119,0.0,1.0,2.53439998626709,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.288675129413605,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.6180419921875,0.129099443554878,0.0,547.059997558594,0.0,0.0,0.0853830575942993,0.436728298664093,4.55460119247437,2.0,0.0,0.288675129413605,0.0930871739983559,0.0,178.0,0.0,0.0,0.75,3.52444648742676,0.20412415266037,0.0448895953595638,16.1599273681641,1.0,2.50906777381897,1.93553447723389,0.0,0.0,0.0,766.474060058594,0.0,16.4956665039062,0.0,1.18822312355042,306.0,0.0,0.0,20.9632377624512,0.0,0.659703195095062,0.222222223877907,0.0,0.0,21.6589641571045,0.0,0.368951231241226,0.0,0.0,889.276672363281,21.0708179473877,0.0,0.0,0.188490182161331,0.0,0.0,0.344829142093658,1091.3017578125,4.80735492706299,0.0,0.0,3.0,1053.43530273438,0.0,1.0,0.0,0.0,800.268310546875,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,1.0,0.0,0.0,,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.836702227592468,0.819827675819397,1.0,2.0,4.89979791641235,0.0,0.0,1.0,0.36295560002327,0.0,0.0,0.0,0.0,-0.150970920920372,0.0,10.1293916702271,0.0,0.119083762168884,0.0,1.0157356262207,3.0,0.0,6.70270872116089,1.94976723194122,0.0,-0.367018163204193,0.62560361623764,0.0,6.04317855834961,3.41397762298584,0.0,0.0,0.0,0.734743475914001,0.19245009124279,4.41835975646973,0.0,3.68028807640076,0.246673852205276,0.0,0.0,0.678908050060272,0.0,3.76251220703125,0.0,0.0,0.0,0.0,0.0,0.0,2.16770505905151,0.0,0.0,0.0,10.5155553817749,1.62332665920258
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,18.5077667236328,280.0,7.71327543258667,0.0,13.0,9.10374546051025,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.8324012756348,0.0,0.16666667163372,0.0,0.0,0.0,1.70726346969604,0.0,33.7061424255371,0.0,0.0,13732.099609375,0.174792468547821,0.0,0.498836576938629,2.58977150917053,20.9154663085938,0.0,0.0,0.0,0.919857561588287,0.0,1859.0,0.0,0.0,0.0,17.816722869873,0.0,0.661710023880005,59.330207824707,8.0,0.0,14.7712125778198,0.0,0.0,0.174792468547821,4053.92041015625,0.0,62.8120269775391,0.0,12.1254825592041,11085.0,0.0,0.0,92.1873321533203,0.0,8.87255191802979,0.562429130077362,0.0,1.0,109.175727844238,3.21792125701904,6.41000366210938,0.0,0.0,4873.24755859375,117.448631286621,0.0,12.9379262924194,4.71031808853149,1.0,0.0,1.15940546989441,7144.12158203125,6.70043992996216,0.0,21.8418560028076,22.0,7900.41064453125,0.0,0.0,0.0,0.0,8123.552734375,0.5,0.0,0.0,0.0,0.0,2.69164729118347,0.0,0.0,0.0,0.0,97.0,9.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.838832795619965,13.6295986175537,1.0,2.0,47.6883773803711,0.0,0.0,5.0,1.50054204463959,0.0,0.0,0.0,0.0,-0.788875102996826,0.0,37.2664909362793,0.0,-0.119252011179924,0.0,3.81543040275574,18.0,0.0,24.9674968719482,9.6259937286377,0.0,0.304907441139221,6.30499792098999,0.0,22.7149143218994,16.4267921447754,7.0,0.0,0.0,10.1143884658813,1.08385252952576,19.882884979248,2.0,22.7113475799561,-0.143466517329216,0.0,0.0,12.975754737854,0.0,17.3329181671143,0.0,0.0,0.0,0.0,0.0,0.0,13.3954973220825,0.0,0.0,0.0,41.6288070678711,10.2548580169678
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,8.16326522827148,140.0,2.33349704742432,0.0,0.0,4.37950420379639,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.144337564706802,4.77054214477539,0.0,0.0,0.0,3.25297832489014,0.0,0.534522473812103,0.0,15.5228118896484,0.649519026279449,0.0,1951.0400390625,0.866025388240814,0.0,0.601240515708923,2.06621527671814,8.70123195648193,0.0,0.0,0.144337564706802,0.560620844364166,0.0,567.0,0.288675129413605,1.0,0.0,7.81001901626587,0.660683631896973,1.00335776805878,28.6833953857422,1.0,0.0,5.60309886932373,0.0,0.0,0.910683631896973,1603.03796386719,0.577350258827209,29.8266448974609,0.0,3.1741464138031,1791.0,0.0,2.0,42.5973892211914,0.0,1.51287472248077,1.1217850446701,0.0,0.0,42.3726615905762,2.28942847251892,0.737823605537415,0.0,0.0,1894.60546875,40.4799346923828,0.0,4.30509662628174,0.480643481016159,11.0,0.0,1.34208381175995,2511.3779296875,5.70043992996216,0.0,4.86576175689697,1.0,2329.46630859375,0.0,1.0,0.0,5.65685415267944,2065.29345703125,0.461538463830948,0.0,0.0,0.0,1.0,0.200000002980232,0.0,0.0,2.0,0.0,38.0,4.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.530386328697205,12.5511426925659,1.0,1.0,15.3599691390991,0.0,0.0,4.0,0.502260327339172,0.0,0.0,2.42374706268311,0.0,-0.24014288187027,0.0,18.9493827819824,0.0,-0.0226655192673206,0.0,2.71531772613525,2.0,0.0,12.2692050933838,5.98103332519531,0.0,0.0870278626680374,4.26772594451904,0.288675129413605,11.8348093032837,7.97088813781738,2.0,0.0,0.0,3.899409532547,1.13627588748932,9.63742923736572,1.0,8.71452522277832,-0.17551426589489,0.0,0.0,2.8157069683075,0.622008442878723,7.50839185714722,9.0,0.0,0.0,0.0,0.0,0.0,5.05591869354248,0.0,0.0,0.0,20.7270412445068,2.95549368858337
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,3.40828394889832,46.0,0.19245009124279,0.0,0.0,1.75,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.44705104827881,0.0,0.0,79.0299987792969,0.0,0.0,0.0240562614053488,0.389826834201813,3.35151720046997,0.0,0.0,0.0,0.0665826052427292,0.0,74.0,0.0,1.0,0.0,2.52286243438721,0.0,0.0818317085504532,25.7854957580566,0.0,0.0,1.7045065164566,0.0,0.0,0.0,588.423583984375,0.0,14.0696601867676,0.0,1.08658933639526,112.0,0.0,0.0,20.9731349945068,0.0,0.433317959308624,0.0680413842201233,0.0,0.0,25.0427951812744,0.0,0.216540738940239,0.0,0.0,652.109436035156,24.8331432342529,0.0,0.0,0.0380355231463909,5.0,0.0,0.184195280075073,824.450744628906,4.32192802429199,0.0,0.0,0.0,703.993286132812,0.0,1.0,0.0,0.0,316.796356201172,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.664060056209564,2.94168281555176,0.0,0.0,6.4474196434021,0.0,0.0,0.0,0.156838670372963,0.0,0.0,0.0,0.0,-0.0218074358999729,0.0,7.56047773361206,0.0,-0.0151198050007224,0.0,0.607487261295319,0.0,0.0,4.75321865081787,1.53953051567078,2.0,-0.108632676303387,0.75816535949707,0.0,3.95757436752319,2.45907616615295,0.0,0.0,0.0,0.971701979637146,0.19245009124279,3.25214004516602,0.0,2.35705637931824,0.0678894370794296,0.0,0.0,0.813612163066864,0.0,2.55553245544434,3.0,0.0,0.0,0.0,0.0,0.0,1.23876953125,0.0,0.0,0.0,8.10000038146973,0.652908384799957
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,2.86127543449402,120.0,3.16466569900513,0.0,1.0,0.855424344539642,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,7.38313722610474,0.0,0.0,0.0,9.59415340423584,0.0,0.0,0.0,13.4745693206787,0.0,0.0,535.059997558594,0.230051502585411,0.0,0.845332324504852,2.75688409805298,8.04552745819092,0.0,0.0,0.0,2.54049110412598,0.0,198.0,0.324377715587616,0.0,0.0,8.9014196395874,0.0,2.70829272270203,64.2765197753906,6.0,0.0,9.41585636138916,0.0,0.0,0.279751896858215,2413.42651367188,1.02878987789154,32.7104225158691,0.0,7.61427307128906,448.0,0.0,0.0,74.0370788574219,0.0,5.89081382751465,0.970098853111267,0.0,0.0,139.927490234375,0.0,4.16053533554077,0.0,0.0,3243.2490234375,113.313598632812,0.0,0.0,2.56172347068787,4.0,0.0,2.74808025360107,5806.5712890625,5.16992521286011,0.0,0.0,2.0,5480.29931640625,0.0,0.0,0.0,0.0,3404.0166015625,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,43.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.616876184940338,1.88988161087036,0.0,2.0,7.7707200050354,0.0,0.0,0.0,0.254131346940994,0.0,0.0,2.55688285827637,0.0,-0.00357348960824311,0.0,13.0854215621948,0.0,-0.103815689682961,0.0,2.68646693229675,4.0,0.0,8.27572727203369,9.02845096588135,6.0,-0.12751305103302,9.48432064056396,0.291666656732559,9.15251350402832,16.5834712982178,0.0,0.0,0.0,16.9049129486084,2.41360354423523,9.63646221160889,0.0,27.8911323547363,0.0828616917133331,0.0,0.0,28.0790271759033,0.857122421264648,8.21460342407227,0.0,0.0,0.0,0.0,0.0,0.0,6.56834268569946,0.0,0.0,0.0,11.7959184646606,4.79024696350098
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.78559994697571,84.0,2.11367774009705,0.0,0.0,1.8512396812439,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77347040176392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.48421573638916,0.0,0.0,319.049987792969,0.1875,0.0,0.280807912349701,0.875813603401184,6.03607511520386,0.0,0.0,0.0,0.280443072319031,0.0,203.0,0.0,1.0,0.0,5.46184968948364,0.0,0.0916666686534882,28.7499504089355,0.0,0.0,4.03639268875122,2.0,0.0,0.0962250456213951,1284.7685546875,0.0,24.6759738922119,0.0,3.20356154441833,341.0,0.0,0.0,44.8041610717773,0.0,2.00973010063171,0.355904757976532,0.0,0.0,31.5877819061279,0.0,1.21293890476227,0.0,0.0,1541.76293945312,24.2846279144287,0.0,1.31037068367004,0.850699126720428,5.0,0.0,0.584163963794708,2214.49047851562,4.90689039230347,0.0,1.62648916244507,0.0,1876.92956542969,0.0,0.0,0.0,0.0,1328.30102539062,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.883607804775238,1.65096366405487,2.0,1.0,7.05972480773926,0.0,0.0,1.0,0.312437683343887,2.0,0.0,0.0,0.0,-0.164254426956177,0.0,10.4138488769531,0.0,-0.00729036005213857,0.0,1.24401688575745,0.0,0.0,7.22034692764282,2.43835973739624,0.0,-0.105811543762684,1.4838535785675,0.0,7.00652360916138,3.9429612159729,0.0,0.0,0.0,2.09020113945007,0.16666667163372,5.68994283676147,1.0,5.56265640258789,0.178751662373543,0.0,0.0,2.26133227348328,0.0,5.03026342391968,3.0,0.0,0.0,0.0,0.0,0.0,4.19219064712524,0.0,0.0,2.0,10.1730108261108,2.84533095359802
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,4.03000020980835,0.0,0.0,0.0,2.5250928401947,2.92244052886963,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,4.79835081100464,0.0,0.0,98.2289352416992,0.0,0.0,0.0,0.0,0.0,0.0,284.861633300781,0.0,16.2570877075195,0.0,0.0,9.0,0.0,0.0,83.5319900512695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,242.417053222656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,168.016525268555,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.515992939472198,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,0.0,0.0,0.0,-0.084744393825531,0.0,3.5773503780365,0.0,0.0278795715421438,0.0,0.577350258827209,1.0,0.0,1.73205077648163,0.0,1.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,5.77777767181396,64.0,0.670489072799683,0.0,1.0,4.3878116607666,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.39012813568115,0.0,0.0,718.059997558594,0.0,0.0,0.0180421955883503,0.533665716648102,5.11545133590698,3.0,0.0,0.0,0.0365953594446182,0.0,166.0,0.0,0.0,0.0,3.60706901550293,0.0,0.0,23.5126934051514,0.0,0.0,1.68543088436127,0.0,0.0,0.0,820.031860351562,0.0,17.6135902404785,0.0,1.23819923400879,319.0,0.0,0.0,25.9030170440674,0.0,0.682373344898224,0.0680413842201233,0.0,0.0,21.7315120697021,0.595275402069092,0.463609933853149,0.0,0.0,895.083557128906,25.4038944244385,0.0,0.819827675819397,0.144208952784538,0.0,0.0,0.164266422390938,1123.84509277344,4.80735492706299,0.0,3.46729731559753,1.0,1023.17156982422,0.0,0.0,0.0,0.0,886.213745117188,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,3.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.866917252540588,0.0,0.0,2.0,1.07456994056702,0.0,0.0,4.0,0.360783010721207,0.0,0.0,0.0,0.0,-0.337742358446121,0.0,10.5520420074463,0.0,0.359437346458435,0.0,1.10517168045044,2.0,0.0,6.61339235305786,1.30262875556946,1.0,-0.39618182182312,0.485017627477646,0.0,5.96255350112915,2.45553708076477,0.0,0.0,0.0,0.697168111801147,0.0,3.63973236083984,0.0,2.7310836315155,0.28693875670433,0.0,0.0,0.655602872371674,0.0,3.40121817588806,0.0,0.0,0.0,0.0,0.0,0.0,2.16166663169861,0.0,0.0,0.0,12.0714282989502,1.70418262481689
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,7.51300716400146,106.0,2.21941924095154,0.0,0.0,4.48753452301025,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.34162521362305,0.0,0.0,0.0,1.99053585529327,0.0,0.0,0.0,13.9143295288086,0.0,0.0,949.049987792969,0.0,0.0,0.0555555559694767,2.2430944442749,7.43434476852417,0.0,0.0,0.0,0.054755475372076,0.0,376.0,0.420848786830902,2.0,0.0,6.88988399505615,0.0,0.326477825641632,45.687198638916,1.0,0.0,3.88025116920471,0.0,0.0,0.0,1633.5625,0.105212196707726,29.1835803985596,0.0,2.91906452178955,932.0,0.0,0.0,61.3218421936035,0.0,1.80698800086975,0.16666667163372,0.0,0.0,45.0387916564941,0.0833333358168602,0.958912312984467,0.0,0.0,1902.03674316406,56.085033416748,0.0,2.95115184783936,0.684352219104767,10.0,0.0,0.214076176285744,2643.697265625,5.39231729507446,0.0,1.8851683139801,0.0,2704.96557617188,0.0,0.0,0.0,0.28571429848671,2513.65771484375,0.5,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.0,1.0,0.0,32.0,2.0,0.0,0.0,0.0,0.0,18.4599990844727,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.67983466386795,8.69190216064453,0.0,0.0,15.6241292953491,0.0,0.0,1.0,0.43133157491684,0.0,0.0,2.30940103530884,0.0,-0.241818204522133,0.0,15.4578189849854,0.0,-0.00276222778484225,0.0,2.20383214950562,1.0,0.0,9.9520378112793,3.37696051597595,3.0,0.0342177674174309,2.23351287841797,0.288675129413605,9.26991653442383,5.78261709213257,2.0,0.0,0.0,3.58294439315796,0.38490018248558,6.95325899124146,0.0,7.50969409942627,0.0553606562316418,0.0,0.0,4.0894718170166,0.0962250456213951,5.71030807495117,8.0,0.0,0.0,0.0,0.0,0.0,4.30807209014893,0.0,0.0,0.0,17.3553714752197,2.70415639877319
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,2.68698358535767,134.0,4.07086277008057,0.0,1.0,0.79778391122818,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,12.9486093521118,0.0,0.0,0.0,10.8432235717773,0.0,0.0,0.0,13.8828172683716,0.157134845852852,0.0,619.070007324219,0.275412440299988,0.0,1.21997487545013,2.91401886940002,8.51693153381348,0.0,0.0,0.235702261328697,3.18710446357727,0.0,228.0,0.324377715587616,0.0,0.0,9.5818338394165,0.272165536880493,2.77244281768799,66.0509872436523,6.0,0.0,10.0797109603882,0.0,0.0,0.319035589694977,2440.63012695312,1.02878987789154,35.3746070861816,0.0,8.34370040893555,520.0,0.0,0.0,76.7012634277344,0.0,6.72481441497803,1.53473019599915,0.0,0.0,143.923767089844,0.0,5.05574607849121,0.0,0.0,3334.74438476562,115.977783203125,0.0,0.0,3.38407611846924,2.0,0.0,3.69101715087891,5913.23291015625,5.24792766571045,0.0,0.0,4.0,5680.6748046875,0.0,0.0,0.0,0.0,3583.46484375,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,46.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.68558406829834,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.419459044933319,0.0,0.0,0.908560276031494,0.0,-0.074646882712841,0.0,13.5330152511597,0.0,-0.100369319319725,0.0,2.89746475219727,6.0,0.0,8.77572727203369,9.52286720275879,6.0,-0.0783612951636314,9.88798713684082,0.291666656732559,9.94612407684326,17.3216762542725,1.0,0.0,0.0,17.6573753356934,2.50705695152283,10.3291788101196,0.0,29.225736618042,0.0778457894921303,0.0,0.0,29.6060199737549,0.857122421264648,8.91876316070557,0.0,0.0,0.0,0.0,0.0,0.0,7.42002296447754,0.0,0.0,0.0,11.6370506286621,5.76198387145996
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,2.34375,28.0,0.0,0.0,2.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.25521373748779,0.0,0.0,319.019989013672,0.0,0.0,0.0,2.20710682868958,3.92310404777527,0.0,0.0,0.0,0.0,0.0,38.0,0.5,0.0,0.0,4.54182052612305,0.0,0.0,15.0727415084839,0.0,0.0,1.46155202388763,0.0,0.0,0.0,346.570983886719,0.0,8.61647796630859,0.0,1.20267558097839,46.0,0.0,0.0,10.1179227828979,0.0,0.0,0.0,0.0,0.0,6.44227266311646,1.5,0.0,0.0,0.0,337.362945556641,8.85521221160889,0.0,2.44948983192444,0.0,0.0,0.0,0.0,381.983642578125,3.80735492706299,0.0,0.0,0.0,188.636016845703,0.0,0.0,0.0,0.0,102.967315673828,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.66730785369873,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.164992839097977,0.0,0.0,0.0,0.0,-0.106648869812489,0.0,5.91421365737915,0.0,-0.0220172274857759,0.0,1.56066012382507,0.0,1.0,3.06066012382507,0.75,1.0,0.0825010687112808,1.06066012382507,0.353553384542465,3.31066012382507,1.0,0.0,0.0,0.0,1.55622899532318,0.0,1.0,0.0,0.25,-0.0363313965499401,0.0,0.0,0.400891870260239,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.61224508285522,52.0,0.485702246427536,0.0,7.0,3.515625,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.529953956604,0.0,0.0,709.030029296875,0.0,0.0,0.0,0.223606795072556,5.74569129943848,0.0,0.0,0.0,0.0,0.0,130.0,0.0,0.0,0.0,4.31544828414917,0.0,0.0559016987681389,19.2622108459473,0.0,0.0,2.9258987903595,0.0,0.0,0.0,784.076599121094,0.0,16.1702175140381,0.0,2.08011984825134,206.0,0.0,0.0,21.2254848480225,0.0,1.43685436248779,0.0,0.0,1.0,20.8344020843506,0.0,0.983522832393646,0.0,0.0,831.910400390625,14.5020313262939,0.0,1.51917147636414,0.418756365776062,0.0,0.0,0.0,961.127075195312,4.58496236801147,0.0,0.333333343267441,4.0,1049.89172363281,0.0,0.0,0.0,0.0,608.254516601562,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.731394648551941,8.68816184997559,0.0,1.0,2.55709981918335,0.0,0.0,4.0,0.208221346139908,0.0,0.0,0.0,0.0,-0.177005678415298,0.0,8.81155490875244,0.0,0.144118443131447,0.0,0.402368932962418,0.0,0.0,5.8425350189209,1.02022004127502,0.0,-0.0687424167990685,0.577858865261078,0.0,4.51760244369507,1.37377345561981,0.0,0.0,0.0,0.825392305850983,0.117851130664349,3.44858479499817,1.0,1.54044008255005,-0.00669821258634329,0.0,0.0,0.962945997714996,0.0,2.5710232257843,0.0,0.0,0.0,0.0,0.0,0.0,1.70877695083618,0.0,0.0,1.0,10.0833330154419,1.19206821918488
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,9.08734703063965,120.0,1.93724417686462,0.0,3.0,4.60117721557617,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.9316611289978,0.0,0.0,0.0,1.4816472530365,0.0,0.75,0.0,15.1410646438599,0.0,0.0,2257.06005859375,0.0481125228106976,0.0,0.0721687823534012,1.21936345100403,8.41655445098877,2.0,0.0,0.0,0.113803200423717,0.0,437.0,0.144337564706802,1.0,0.0,6.38476419448853,0.0,0.237589150667191,27.8178520202637,0.0,0.0,5.20592308044434,0.0,0.0,0.117851130664349,1505.16125488281,0.0510310381650925,28.0445728302002,0.0,3.02591371536255,1387.0,0.0,1.0,39.2625007629395,0.0,1.62491834163666,0.210300281643867,0.0,0.0,44.0101127624512,1.41252958774567,0.915609657764435,0.0,0.0,1739.03552246094,46.190746307373,0.0,5.77135133743286,0.490573167800903,5.0,0.0,0.367546856403351,2417.63452148438,5.58496236801147,0.0,5.83828783035278,4.0,2426.97827148438,0.0,0.0,0.0,1.57347917556763,2149.87646484375,0.454545468091965,0.0,0.0,0.0,0.0,0.57235711812973,0.0,0.0,1.0,0.0,39.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.778353750705719,3.34538722038269,1.0,1.0,9.95123195648193,0.0,0.0,4.0,0.602609217166901,0.0,0.0,1.85314404964447,0.0,-0.282973170280457,0.0,17.7422771453857,0.0,0.0534510537981987,0.0,1.83119428157806,2.0,0.0,11.4840421676636,4.75842714309692,0.0,-0.342015713453293,2.90659403800964,0.144337564706802,9.79503440856934,7.37516307830811,3.0,0.0,0.0,3.50545406341553,0.46597146987915,8.79161262512207,1.0,8.31999588012695,0.544021427631378,0.0,0.0,2.65460801124573,0.0721687823534012,6.72612142562866,3.0,0.0,0.0,0.0,0.0,0.0,4.59790468215942,0.0,0.0,0.0,20.3136005401611,2.92516112327576
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,11.5362663269043,104.0,1.58150470256805,0.0,6.0,7.18367338180542,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.38240623474121,0.0,0.25,0.0,0.0,0.0,0.400000005960464,0.0,15.6354246139526,0.0,0.0,1895.06005859375,0.0,0.0,0.0360843911767006,0.999350070953369,9.55563259124756,1.0,0.0,0.0,0.0730204954743385,0.0,489.0,0.0,1.0,0.0,7.57154893875122,0.0,0.0581814795732498,39.5239028930664,1.0,0.0,5.01460123062134,0.0,0.0,0.0,1591.19213867188,0.0,30.0072345733643,0.0,3.84466648101807,1350.0,0.0,0.0,38.4522018432617,0.0,2.14187836647034,0.0555555559694767,0.0,0.0,39.2750930786133,0.408528983592987,1.45473980903625,0.0,0.0,1750.13720703125,45.6403388977051,0.0,4.23978900909424,0.847343504428864,4.0,0.0,0.182469829916954,2210.35717773438,5.52356195449829,0.0,3.93523001670837,5.0,2331.06860351562,0.0,0.0,0.0,0.0,2223.56665039062,0.466666668653488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,3.0,0.0,0.0,0.0,0.0,80.6999969482422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.963180243968964,5.75488233566284,1.0,4.0,13.1906394958496,0.0,0.0,5.0,0.419388145208359,0.0,0.0,0.0,0.0,-0.0960025191307068,0.0,17.2422771453857,0.0,-0.0349220894277096,0.0,1.24198162555695,2.0,0.0,11.027606010437,2.55430054664612,1.0,-0.184261217713356,1.61959934234619,0.0,9.01656055450439,4.82684516906738,1.0,0.0,0.0,2.58987092971802,0.212690398097038,6.73872137069702,2.0,5.99905204772949,0.00995975360274315,0.0,0.0,2.71071481704712,0.0,5.82631206512451,0.0,0.0,0.0,0.0,0.0,0.0,3.69288873672485,0.0,0.0,1.0,21.043478012085,2.64937853813171
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,9.62975788116455,118.0,2.08542537689209,0.0,5.0,6.68244552612305,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.11104762554169,0.0,1.10520946979523,0.0,15.0770893096924,0.0,0.0,2049.05004882812,0.0,1.0,0.111111111938953,1.65282416343689,8.88961791992188,0.0,0.0,0.0,0.0932705029845238,0.0,519.0,0.25,1.0,0.0,7.49029874801636,0.0,0.277777791023254,33.2256278991699,0.0,0.0,4.49201726913452,0.0,0.0,0.0,1590.98645019531,0.0833333358168602,33.9975662231445,0.0,3.08753371238708,1515.0,0.0,1.0,41.987621307373,0.0,2.13424253463745,0.16666667163372,0.0,0.0,42.4368362426758,1.13389337062836,1.12639367580414,1.0,1.0,1787.86242675781,40.8866729736328,0.0,6.1673264503479,0.688834369182587,5.0,0.0,0.218443363904953,2380.26635742188,5.58496236801147,0.0,2.88597559928894,6.0,2302.57055664062,0.0,0.0,0.0,2.1065616607666,2025.26916503906,0.5,0.0,0.0,0.0,0.0,0.965489387512207,0.0,0.0,1.0,0.0,33.0,3.0,0.0,0.0,0.0,0.0,63.9700012207031,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.849436104297638,10.4750785827637,0.0,0.0,12.3311290740967,0.0,0.0,4.0,0.485722661018372,0.0,0.0,1.86965000629425,0.0,-0.362083852291107,0.0,17.5791397094727,0.0,0.186341911554337,0.0,2.33649563789368,2.0,0.0,11.3971967697144,3.5387556552887,0.0,-0.0424199961125851,1.88816690444946,0.288675129413605,10.6070957183838,4.65104818344116,3.0,0.0,0.0,2.16108584403992,0.516346037387848,7.52967262268066,1.0,5.66813182830811,-0.119259305298328,0.0,0.0,2.16405510902405,0.144337564706802,5.7846508026123,4.0,0.0,0.0,0.0,0.0,0.0,4.62201595306396,0.0,0.0,0.0,20.3136005401611,2.99884748458862
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,7.71349859237671,112.0,2.07237887382507,1.0,2.0,4.30839014053345,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.13593721389771,0.0,0.0,0.0,0.0,1.0,0.759835660457611,0.0,14.8877849578857,0.0,0.0,1059.07995605469,0.0,0.0,0.0368140190839767,1.42041003704071,9.64937591552734,0.0,0.0,0.0,0.0788334086537361,0.0,385.0,0.111803397536278,2.0,0.0,7.67352199554443,0.0,0.147585853934288,45.3632659912109,0.0,0.0,5.73694658279419,0.0,0.0,0.0,1349.99365234375,0.0,40.1349906921387,0.0,4.12018251419067,1075.0,0.0,0.0,55.0638046264648,0.0,1.95054578781128,0.113402299582958,0.0,0.0,61.4093551635742,0.355689316987991,1.23035418987274,0.0,0.0,1568.03271484375,52.1640510559082,0.0,3.3372859954834,0.727717161178589,6.0,0.0,0.335741549730301,2202.57666015625,5.45943164825439,0.0,3.42695283889771,0.0,2285.8232421875,0.0,0.0,0.0,0.0,1905.16931152344,0.454545468091965,0.0,0.0,0.0,0.0,1.85314404964447,0.0,0.0,0.0,0.0,36.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.895379424095154,2.67153358459473,1.0,3.0,8.54165935516357,0.0,0.0,5.0,0.690035998821259,0.0,0.0,0.0,0.0,-0.507993102073669,0.0,16.3280620574951,0.0,0.295601844787598,0.0,2.05425262451172,0.0,0.0,10.3979959487915,4.31266307830811,1.0,-0.150184988975525,2.48740100860596,0.176776692271233,9.54901599884033,7.00342512130737,4.0,0.0,0.0,3.54669260978699,0.393802672624588,7.71520471572876,1.0,8.79353618621826,0.0664825364947319,0.0,0.0,3.33801746368408,0.0,6.36672449111938,3.0,0.0,0.0,0.0,0.0,0.0,4.37340593338013,0.0,0.0,0.0,18.3402652740479,3.2591712474823
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,9.27392292022705,128.0,2.67821574211121,0.0,1.0,5.48960304260254,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,6.3105092048645,0.0,0.0,0.0,0.0,0.0,0.854574024677277,0.0,14.4482574462891,0.0,0.0,1336.06994628906,0.0228217728435993,0.0,0.0875032991170883,0.651771724224091,8.09994029998779,1.0,0.0,0.0,0.107756264507771,0.0,649.0,0.0,0.0,0.0,5.61385011672974,0.0,0.0348563715815544,36.9450874328613,0.0,0.0,3.52623510360718,0.0,0.0,0.0962250456213951,1380.96459960938,0.0,32.2729339599609,0.0,2.28197979927063,1795.0,0.0,0.0,47.5447273254395,0.0,1.45859563350677,0.355498850345612,0.0,0.0,44.9360733032227,0.200000002980232,0.694022119045258,2.0,0.0,1579.04309082031,39.0352897644043,0.0,2.34933185577393,0.396189570426941,10.0,0.0,0.55313503742218,2129.37841796875,5.64385604858398,0.0,2.53746485710144,1.0,1959.07458496094,0.0,0.0,0.0,0.0,1648.33483886719,0.5,0.0,0.0,0.0,0.0,1.18558597564697,0.0,0.0,0.0,0.0,35.0,2.0,0.0,0.0,0.0,0.0,70.7900009155273,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.893957853317261,5.89623022079468,1.0,3.0,15.9666213989258,0.0,0.0,3.0,0.818842172622681,0.0,0.0,0.0,0.0,-0.504295825958252,0.0,17.8111896514893,0.0,0.0549070164561272,0.0,1.7057853937149,1.0,0.0,12.0460453033447,3.52281475067139,1.0,0.113902553915977,0.999328017234802,0.0,10.8772125244141,4.9271297454834,3.0,0.0,0.0,1.17059195041656,0.25,8.72774028778076,1.0,6.51821565628052,-0.0925586894154549,0.0,0.0,1.23752963542938,0.0,6.977623462677,4.0,0.0,0.0,0.0,0.0,0.0,5.49824476242065,0.0,0.0,0.0,19.7530860900879,3.54464077949524
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,6.40582704544067,106.0,2.88574624061584,0.0,1.0,3.12244892120361,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.25141477584839,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0224313735962,0.0,0.0,1384.03002929688,0.0,0.0,0.0897882133722305,1.00248289108276,7.78111124038696,0.0,0.0,0.0,0.196149662137032,0.0,276.0,0.0,0.0,0.0,6.54452657699585,0.0,0.319504827260971,26.847728729248,0.0,0.0,4.99063062667847,0.0,0.0,0.0,1767.25537109375,0.0,26.3366813659668,0.0,3.50111675262451,744.0,0.0,0.0,38.8424377441406,0.0,2.78763628005981,0.212027594447136,0.0,2.0,42.9835205078125,1.14471423625946,1.88708662986755,0.0,0.0,2106.3349609375,35.0064659118652,0.0,4.52629566192627,1.23440515995026,12.0,0.0,0.374451249837875,3012.64428710938,5.32192802429199,0.0,3.70326042175293,1.0,3159.61279296875,0.0,0.0,0.0,0.0,2657.23706054688,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,3.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.675817728042603,10.9025850296021,0.0,0.0,15.4046936035156,0.0,0.0,2.0,0.172241374850273,0.0,0.0,0.0,0.0,-0.105069108307362,0.0,14.1125192642212,0.0,-0.0434490218758583,0.0,1.31061720848083,1.0,0.0,9.66470336914062,3.38791513442993,0.0,0.114865086972713,2.30971956253052,0.0,8.77334213256836,4.69767761230469,0.0,0.0,0.0,2.67976403236389,0.482896149158478,7.42314958572388,0.0,7.47892236709595,-0.0619923993945122,0.0,0.0,3.764084815979,0.0,5.94272804260254,8.0,0.0,0.0,0.0,0.0,0.0,5.35469436645508,0.0,0.0,1.0,14.9173555374146,3.85489821434021
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,11.8231449127197,174.0,5.64126348495483,0.0,3.0,5.55555534362793,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.5527992248535,0.0,0.0,0.0,0.0,0.0,0.534522473812103,0.0,20.0422172546387,0.0,0.0,3568.05004882812,0.0,0.0,0.0841758325695992,0.98686808347702,11.686375617981,2.0,0.0,0.0,0.174879387021065,0.0,698.0,0.0,6.0,0.0,8.31336688995361,0.0,0.221201434731483,36.043384552002,1.0,0.0,6.05711126327515,0.0,0.0,0.0,2615.98291015625,0.0,38.3251991271973,0.0,4.57508230209351,2882.0,0.0,0.0,55.0962257385254,0.0,3.44843506813049,0.239805370569229,0.0,0.0,64.3180313110352,1.07377099990845,2.15418767929077,0.0,0.0,3158.73413085938,67.7602233886719,0.0,8.65117359161377,1.47931492328644,12.0,0.0,0.583110213279724,4672.23779296875,6.04439401626587,0.0,10.6930046081543,0.0,5420.6611328125,0.0,0.0,0.0,0.0,5398.64599609375,0.461538463830948,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,60.0,5.0,0.0,0.0,0.0,0.0,,10.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.785512566566467,10.734148979187,1.0,1.0,33.7646026611328,0.0,0.0,8.0,0.49361190199852,0.0,0.0,0.0,0.0,-0.286703169345856,0.0,23.5348052978516,0.0,0.0766535773873329,0.0,2.02921557426453,1.0,0.0,15.9770956039429,5.43442344665527,0.0,-0.0742662027478218,2.23819994926453,0.0,14.0339326858521,9.21645927429199,2.0,0.0,0.0,3.29401206970215,0.659648358821869,12.0767431259155,1.0,15.0096607208252,0.14710733294487,0.0,0.0,4.55084323883057,0.0,10.6349401473999,8.0,0.0,0.0,0.0,0.0,0.0,9.35653400421143,0.0,0.0,0.0,26.0740737915039,6.97695541381836
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,6.07438039779663,76.0,0.918375849723816,1.0,0.0,3.76923084259033,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.2479257583618,0.0,0.0,721.059997558594,0.0,0.0,0.0240562614053488,1.30202662944794,8.38210678100586,0.0,0.0,0.0,0.0633399710059166,0.0,216.0,0.111803397536278,1.0,0.0,7.03209018707275,0.0,0.102062076330185,36.2293281555176,0.0,0.0,5.3755087852478,0.0,0.0,0.0,999.094360351562,0.0,33.5265502929688,0.0,2.69900560379028,457.0,0.0,0.0,40.7328796386719,0.0,1.41643667221069,0.0680413842201233,0.0,0.0,38.8331260681152,0.949914276599884,0.955671787261963,0.0,0.0,1106.96276855469,28.1595859527588,0.0,2.89319920539856,0.682068347930908,5.0,0.0,0.164266422390938,1447.74206542969,5.0,0.0,3.31403422355652,0.0,1386.08984375,0.0,0.0,0.0,0.0,1044.61938476562,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,23.0,4.0,0.0,0.0,0.0,0.0,94.8899993896484,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.916809499263763,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.433395177125931,0.0,0.0,0.0,0.0,-0.390625298023224,0.0,12.1817979812622,0.0,0.355043709278107,0.0,1.53326976299286,0.0,0.0,7.54215383529663,3.1469931602478,0.0,-0.244541853666306,2.65207195281982,0.176776692271233,6.54658079147339,4.06688451766968,3.0,0.0,0.0,2.82376384735107,0.117851130664349,5.4685206413269,0.0,3.82047152519226,0.0252142790704966,0.0,0.0,2.13525128364563,0.0,3.59786796569824,3.0,0.0,0.0,0.0,0.0,0.0,2.32143664360046,0.0,0.0,1.0,14.0625,1.56483840942383
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.34375,30.0,0.0,0.0,0.0,1.1851851940155,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,3.62589764595032,0.0,0.0,79.0199966430664,0.039283711463213,0.0,0.0226804614067078,0.0680413842201233,1.91954565048218,0.0,0.0,0.0,0.00925925932824612,0.0,44.0,0.0,0.0,0.0,1.13327074050903,0.0,0.0,8.54893779754639,0.0,0.0,0.659336924552917,0.0,0.0,0.144337564706802,216.849029541016,0.0,7.99627590179443,0.0,0.358319312334061,43.0,0.0,0.0,9.32836818695068,0.0,0.084078885614872,0.102062076330185,0.0,0.0,5.10656118392944,0.0,0.0185185186564922,0.0,0.0,229.107192993164,2.66418385505676,0.0,0.0,0.0,0.0,0.0,0.102062076330185,260.798461914062,3.80735492706299,0.0,0.0,3.0,100.654312133789,0.0,0.0,0.0,0.0,39.8707580566406,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,30.2099990844727,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.30192732810974,1.0,0.0,2.82842707633972,0.0,0.0,1.0,0.315179973840714,0.0,0.0,0.0,0.0,-0.123790875077248,1.0,5.11288404464722,0.0,-0.113162949681282,0.0,0.20412415266037,0.0,0.0,3.4318516254425,0.492799282073975,0.0,0.13036136329174,0.106345199048519,0.0,2.55873084068298,0.594861328601837,0.0,0.0,0.0,0.100116394460201,0.0,2.05209517478943,1.0,0.20412415266037,-0.0509975180029869,0.0,0.0,0.0185185186564922,0.0,1.41861128807068,3.0,0.0,0.0,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,5.14285707473755,0.20412415266037
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,2.72000002861023,122.0,2.80892705917358,0.0,0.0,0.830449819564819,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,10.3828754425049,0.0,0.0,0.0,10.324803352356,0.0,0.0,0.0,13.7322540283203,0.157134845852852,0.0,370.079986572266,0.182427614927292,0.0,1.07180058956146,2.86007118225098,8.02175521850586,0.0,0.0,0.235702261328697,2.98768639564514,0.0,197.0,0.324377715587616,0.0,0.0,8.96680164337158,0.272165536880493,2.7668342590332,72.7637405395508,4.0,0.0,9.29954814910889,0.0,0.0,0.226050779223442,2325.69873046875,1.02878987789154,35.3263473510742,0.0,7.39456701278687,450.0,0.0,0.0,76.604736328125,0.0,5.76122808456421,1.37237286567688,0.0,0.0,151.378875732422,0.0,3.93559432029724,0.0,0.0,3141.54858398438,126.906349182129,0.0,0.0,2.25379371643066,2.0,0.0,3.53014969825745,5466.4765625,5.16992521286011,0.0,0.0,4.0,5422.49462890625,0.0,0.0,0.0,0.0,3179.0166015625,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.609761774539948,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.476218432188034,0.0,0.0,0.0,0.0,-0.0604964196681976,0.0,13.2485589981079,0.0,-0.0944367721676826,0.0,2.81774926185608,5.0,0.0,8.20324802398682,9.21731758117676,7.0,-0.0868241041898727,9.64912986755371,0.291666656732559,9.24182987213135,16.6110553741455,1.0,0.0,0.0,17.0198230743408,2.49078512191772,9.46549034118652,0.0,28.1779117584229,-0.169190511107445,0.0,0.0,28.459321975708,0.857122421264648,7.89039039611816,0.0,0.0,0.0,0.0,0.0,0.0,6.4073224067688,0.0,0.0,0.0,11.7959184646606,4.55419635772705
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.55999994277954,50.0,0.0,0.0,2.0,2.28571438789368,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.8998122215271,0.0,0.0,486.010009765625,0.0,0.0,0.0360843911767006,1.49456429481506,3.69568800926208,0.0,0.0,0.0,0.122984565794468,0.0,70.0,0.25,1.0,0.0,3.97477006912231,0.0,0.0,10.7744693756104,0.0,0.0,1.81756365299225,0.0,0.0,0.0,578.768005371094,0.0,10.3320922851562,0.0,1.66589295864105,109.0,0.0,1.0,15.6641836166382,0.0,0.580510377883911,0.0589255653321743,0.0,0.0,11.6641836166382,0.944940805435181,0.415213376283646,0.0,0.0,642.936950683594,10.3283681869507,0.0,3.57165241241455,0.0,2.0,0.0,0.235702261328697,873.716613769531,4.32192802429199,0.0,2.40187382698059,2.0,624.490844726562,0.0,0.0,0.0,2.0800838470459,376.789611816406,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.649446964263916,1.5,0.0,2.0,4.1601676940918,0.0,0.0,3.0,0.124263778328896,0.0,0.0,2.0800838470459,0.0,-0.0354303121566772,0.0,7.77602100372314,0.0,-0.0288949124515057,0.0,1.78445708751678,0.0,0.0,4.49480056762695,1.60760700702667,0.0,0.0151210743933916,1.14101088047028,0.25,5.01850748062134,3.65504050254822,0.0,0.0,0.0,2.11472511291504,0.0,2.60683298110962,1.0,3.25038290023804,-0.0129277408123016,0.0,0.0,1.65225005149841,0.0,2.82353281974792,0.0,0.0,0.0,0.0,0.0,0.0,1.02022004127502,0.0,0.0,0.0,8.10000038146973,0.888071179389954
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,3.23966932296753,40.0,0.117851130664349,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.29499959945679,0.0,0.0,252.020004272461,0.0,0.0,0.0277777779847383,0.164266422390938,2.72241473197937,0.0,0.0,0.0,0.027377737686038,0.0,77.0,0.0,0.0,0.0,1.77315974235535,0.0,0.0,10.1344566345215,0.0,0.0,1.11580193042755,0.0,0.0,0.0,398.635314941406,0.0,9.8303689956665,0.0,0.603910386562347,90.0,0.0,0.0,11.9965543746948,0.0,0.368831038475037,0.0833333358168602,0.0,0.0,9.99655437469482,0.0,0.133322894573212,0.0,0.0,424.212524414062,4.49827718734741,0.0,1.15470051765442,0.0226804614067078,6.0,0.0,0.142258897423744,507.394927978516,4.16992521286011,0.0,0.63245552778244,0.0,383.210327148438,0.0,0.0,0.0,0.0,151.576354980469,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,35.25,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.791590929031372,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.165842816233635,0.0,0.0,0.0,0.0,-0.0894230082631111,0.0,6.69023466110229,0.0,0.00474289432168007,0.0,0.492799282073975,0.0,0.0,4.3256983757019,0.901047587394714,0.0,0.000949233944993466,0.257719904184341,0.0,3.53414583206177,0.937443673610687,1.0,0.0,0.0,0.228162154555321,0.0,2.7127788066864,0.0,1.06903564929962,-0.0266120228916407,0.0,0.0,0.194155588746071,0.0,1.73736357688904,4.0,0.0,0.0,0.0,0.0,0.0,1.37377345561981,0.0,0.0,0.0,7.11111116409302,0.686886727809906
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,9.07407379150391,66.0,0.507341325283051,0.0,4.0,7.86419773101807,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.111111111938953,0.0,0.0,1.0,0.942809045314789,0.0,11.568244934082,0.0,0.0,849.080017089844,0.0,0.0,0.0,0.527374505996704,7.30654335021973,0.0,0.0,0.0,0.0,0.0,260.0,0.05592967197299,0.0,0.0,5.81087112426758,0.0,0.0,37.3637847900391,0.0,0.0,4.6453914642334,0.0,0.0,0.0,846.255432128906,0.0,34.5287055969238,0.0,3.03185987472534,572.0,0.0,0.0,38.7902221679688,0.0,2.16668128967285,0.0,0.0,0.0,33.8709602355957,0.382096260786057,1.51986491680145,0.0,0.0,864.719360351562,26.2208728790283,0.0,2.21705102920532,0.960879385471344,0.0,0.0,0.0,946.649291992188,5.0,0.0,0.550321221351624,1.0,897.845947265625,0.0,0.0,0.0,0.0,728.679748535156,0.454545468091965,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,18.0,3.0,0.0,0.0,0.0,0.0,128.529998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.66236400604248,2.94168281555176,1.0,1.0,1.59054148197174,0.0,0.0,3.0,0.619730472564697,0.0,0.0,0.0,0.0,-0.526826977729797,0.0,12.4413108825684,0.0,0.434124976396561,0.0,1.215451836586,0.0,0.0,7.57582759857178,2.32490611076355,0.0,-0.296094715595245,1.0506591796875,0.176776692271233,5.98407554626465,2.19573354721069,2.0,0.0,0.0,1.03830122947693,0.0,4.6312837600708,1.0,1.00084137916565,0.043993778526783,0.0,0.0,0.658185184001923,0.0,2.20580697059631,0.0,0.0,0.0,0.0,0.0,0.0,1.25796437263489,0.0,0.0,2.0,16.0,0.801126778125763
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,18.5562133789062,264.0,6.47599363327026,0.0,4.0,11.2753019332886,0.300000011920929,0.0,2.0,1.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,9.47722816467285,0.0,1.77920365333557,0.0,0.0,0.0,0.0,0.0,29.5560646057129,0.0,0.0,6959.10986328125,0.0,0.0,0.143186122179031,2.14458537101746,17.9908847808838,0.0,0.0,0.0,0.170461356639862,0.0,1794.0,0.0646305605769157,6.0,0.0,13.9675970077515,0.0,0.376815944910049,67.9822845458984,0.0,0.0,9.73105144500732,0.0,0.0,0.0,4259.51806640625,0.0215435195714235,74.1736373901367,0.0,6.65281009674072,11070.0,0.0,0.0,92.9803619384766,0.0,4.62295722961426,0.416666656732559,0.0,3.0,95.3260955810547,0.622772395610809,2.68895220756531,0.0,0.0,4974.62109375,93.8275375366211,0.0,11.5299348831177,1.8893837928772,24.0,0.0,0.489859610795975,7014.72900390625,6.64385604858398,0.0,5.55773210525513,1.0,7452.73193359375,0.0,0.0,0.0,0.0,7174.6376953125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,83.0,4.0,0.0,0.0,0.0,0.0,135.220001220703,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.552463829517365,0.0,0.0,2.0,47.9925193786621,0.0,0.0,6.0,0.655428171157837,0.0,0.0,0.0,0.0,-0.405217409133911,0.0,36.053466796875,0.0,0.0900684148073196,0.0,5.20675182342529,1.0,0.0,23.7607192993164,9.18268394470215,0.0,0.00338905141688883,3.86987400054932,0.577350258827209,22.8451671600342,12.594898223877,0.0,0.0,0.0,4.62934112548828,1.36602544784546,17.6946544647217,4.0,16.6603031158447,0.018142132088542,0.0,0.0,5.17037343978882,0.288675129413605,14.1782999038696,16.0,0.0,0.0,0.0,0.0,0.0,11.7683525085449,0.0,0.0,0.0,41.1694107055664,7.80030679702759
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,4.13265323638916,48.0,0.0,0.0,2.0,6.40000009536743,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.44224953651428,0.0,0.0,1.0,0.0,0.0,6.45099401473999,0.0,0.0,374.059997558594,0.0,0.0,0.0,0.785721659660339,3.6778712272644,0.0,0.0,0.0,0.0,0.0,96.0,0.0866458714008331,0.0,0.0,3.14623141288757,0.0,0.0215165745466948,20.1082782745361,0.0,0.0,1.44459998607635,0.0,0.0,0.0,320.873901367188,0.0,18.8585510253906,0.0,0.691696107387543,172.0,0.0,0.0,19.4526996612549,0.0,0.470166146755219,0.0,0.0,0.0,14.1803245544434,0.0,0.153764322400093,0.0,0.0,334.27685546875,11.9146118164062,0.0,0.816496610641479,0.0,0.0,0.0,0.0,390.214263916016,4.45943164825439,0.0,0.447213590145111,2.0,296.321807861328,0.0,0.0,0.0,0.0,202.070739746094,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,110.430000305176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.824596881866455,1.0,1.0,1.0,2.14913988113403,0.0,0.0,1.0,0.424832373857498,0.0,0.0,0.0,0.0,-0.145805135369301,0.0,9.06891441345215,0.0,-0.0699492841959,0.0,2.12969565391541,1.0,0.0,4.82718563079834,1.95710682868958,0.0,0.0819326117634773,0.600189387798309,0.353553384542465,5.32063627243042,1.2663459777832,0.0,0.0,0.0,0.415953755378723,0.235702261328697,2.48775053024292,2.0,1.49401688575745,-0.0518928803503513,0.0,0.0,0.436566859483719,0.0,0.994016945362091,0.0,0.0,0.0,0.0,0.0,0.0,0.849679350852966,0.0,0.0,0.0,11.0,0.5
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,2.16659736633301,146.0,6.49593925476074,0.0,0.0,0.556454539299011,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,15.1073951721191,0.0,0.0,0.0,14.2231502532959,0.0,0.0,0.0,13.8304109573364,0.157134845852852,0.0,682.070007324219,0.299524575471878,0.0,1.60615527629852,3.49854326248169,8.82083415985107,0.0,0.0,0.235702261328697,4.93665933609009,0.0,218.0,0.431528240442276,0.0,0.0,10.5929927825928,0.272165536880493,3.65404272079468,66.0509872436523,8.0,0.0,11.8798761367798,0.0,0.0,0.332731068134308,2594.73486328125,1.40789258480072,36.3746070861816,0.0,10.7377500534058,487.0,0.0,0.0,83.6529998779297,0.0,9.60616397857666,1.81926953792572,0.0,0.0,157.730728149414,0.0,8.11858654022217,0.0,0.0,3702.02880859375,121.165084838867,0.0,0.0,6.17511653900146,0.0,0.0,5.06830549240112,7049.88916015625,5.24792766571045,0.0,0.0,4.0,6667.2470703125,0.0,0.0,0.0,0.0,3439.91674804688,0.333333343267441,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,4.0,0.0,52.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.448498070240021,0.0,0.0,0.0,0.0,-0.0744523406028748,0.0,13.3259086608887,0.0,-0.0909023880958557,0.0,3.24059462547302,8.0,0.0,8.7538890838623,10.9981689453125,6.0,-0.0834334492683411,12.5450944900513,0.363835453987122,10.4098844528198,21.5813236236572,1.0,0.0,0.0,24.64528465271,2.95951294898987,11.3044548034668,0.0,39.3119506835938,0.00487554026767612,0.0,0.0,45.2098960876465,1.05193185806274,10.4902906417847,0.0,0.0,0.0,0.0,0.0,0.0,9.641770362854,0.0,0.0,0.0,10.6875,8.33706760406494
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,3.1640625,56.0,0.810480415821075,0.0,0.0,1.451247215271,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.85852861404419,0.0,0.0,251.020004272461,0.0,0.0,0.0455728359520435,0.203784748911858,3.40477132797241,0.0,0.0,0.0,0.0585863515734673,0.0,99.0,0.0,1.0,0.0,2.35225987434387,0.0,0.0330676548182964,12.1344566345215,0.0,0.0,1.6114194393158,2.0,0.0,0.0,590.447570800781,0.0,12.6644620895386,0.0,1.08810913562775,140.0,0.0,0.0,17.1627388000488,0.0,0.688445866107941,0.151374712586403,0.0,0.0,16.7162055969238,0.0,0.288767278194427,0.0,0.0,676.504638671875,10.1624612808228,0.0,0.0,0.136331960558891,7.0,0.0,0.27130451798439,898.187866210938,4.45943164825439,0.0,0.0,0.0,784.773254394531,0.0,0.0,0.0,0.0,408.595733642578,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.845885992050171,6.28816270828247,1.0,0.0,8.30252838134766,0.0,0.0,0.0,0.139180034399033,1.0,0.0,0.0,0.0,-0.0531811341643333,0.0,7.68179845809937,0.0,-0.05316162109375,0.0,0.538451671600342,0.0,0.0,5.37700986862183,1.44017744064331,0.0,0.0537345707416534,0.427669137716293,0.0,4.61657905578613,2.34362530708313,0.0,0.0,0.0,0.560443699359894,0.164266422390938,3.93315386772156,0.0,3.03280854225159,-0.0138701153919101,0.0,0.0,0.575951874256134,0.0,3.25998306274414,6.0,0.0,0.0,0.0,0.0,0.0,2.51337766647339,0.0,0.0,0.0,7.63888883590698,1.37143313884735
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,10.518627166748,128.0,2.35743975639343,0.0,7.0,6.84297513961792,0.5,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,1.43721640110016,0.0,0.63245552778244,0.0,17.5257148742676,0.0,0.0,2831.06005859375,0.0360843911767006,0.0,0.135100573301315,1.64336168766022,10.2846794128418,0.0,0.0,0.0,0.190714806318283,0.0,551.0,0.144337564706802,1.0,0.0,8.59356117248535,0.0,0.0785050094127655,35.1711349487305,1.0,0.0,5.25954675674438,0.0,0.0,0.0833333358168602,1804.31591796875,0.0,33.5521278381348,0.0,3.76683783531189,1838.0,0.0,0.0,48.5775451660156,0.0,2.75987672805786,0.341746121644974,0.0,2.0,48.7147789001465,1.21443164348602,1.45630633831024,0.0,0.0,2036.77319335938,44.4380416870117,0.0,8.29400444030762,0.880886435508728,5.0,0.0,0.58547580242157,2716.19311523438,5.70043992996216,0.0,3.66860318183899,5.0,2633.35693359375,0.0,0.0,0.0,1.25394332408905,2486.84521484375,0.461538463830948,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,1.0,0.0,36.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.828975439071655,9.3908166885376,0.0,1.0,8.84151935577393,0.0,0.0,6.0,0.504750072956085,0.0,0.0,1.70902669429779,0.0,-0.359530836343765,0.0,19.1564903259277,0.0,0.168061748147011,0.0,2.35205149650574,0.0,0.0,12.3585033416748,3.76538276672363,0.0,-0.08365797996521,1.98592889308929,0.25,11.2638339996338,5.82337999343872,2.0,0.0,0.0,2.76845836639404,0.302749425172806,8.24679946899414,1.0,8.36481475830078,0.001594407716766,0.0,0.0,3.27676630020142,0.0,6.59945154190063,3.0,0.0,0.0,0.0,0.0,0.0,5.44810819625854,0.0,0.0,1.0,22.2908096313477,3.42977714538574
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,12.3688888549805,110.0,2.29109382629395,0.0,11.0,7.42439746856689,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.9741163253784,0.0,0.0,2473.05004882812,0.0294627826660872,0.0,0.0548540242016315,0.321975260972977,8.99367046356201,0.0,0.0,0.0,0.0733043998479843,0.0,644.0,0.0,2.0,0.0,5.85506391525269,0.0,0.0555555559694767,27.8723449707031,0.0,0.0,3.85796165466309,0.0,0.0,0.117851130664349,1229.59497070312,0.0,28.3209190368652,0.0,2.53094530105591,1767.0,0.0,0.0,34.0953903198242,0.0,1.64000129699707,0.222222223877907,0.0,0.0,32.8735809326172,0.0625,0.97466778755188,0.0,0.0,1352.02099609375,30.9851036071777,0.0,3.93795084953308,0.5744309425354,4.0,0.0,0.312285453081131,1695.08544921875,5.58496236801147,0.0,1.04504311084747,4.0,1634.99267578125,0.0,0.0,0.0,0.0,1428.64172363281,0.5,0.0,0.0,0.0,0.0,1.78301441669464,0.0,0.0,0.0,0.0,29.0,2.0,0.0,0.0,0.0,0.0,46.1500015258789,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.830688774585724,14.9108333587646,0.0,0.0,11.9529457092285,0.0,0.0,8.0,0.837394177913666,0.0,0.0,0.0,0.0,-0.519023835659027,0.0,17.0373229980469,0.0,-0.0902837142348289,0.0,0.666666686534882,0.0,0.0,11.846866607666,1.79911375045776,0.0,0.398305952548981,0.736499011516571,0.0,9.20195770263672,2.95090103149414,5.0,0.0,0.0,1.02304577827454,0.16666667163372,7.28209543228149,0.0,3.88759779930115,-0.283496201038361,0.0,0.0,1.18211340904236,0.0,5.86873388290405,2.0,0.0,0.0,0.0,0.0,0.0,4.37867212295532,0.0,0.0,0.0,20.3136005401611,3.17443227767944
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,6.85714292526245,116.0,1.5067173242569,0.0,2.0,3.75308632850647,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.16666667163372,9.35554885864258,0.0,0.16666667163372,0.0,2.8096649646759,0.0,0.70710676908493,0.0,14.232816696167,0.512891709804535,0.0,1939.03002929688,0.458260327577591,0.0,0.636521816253662,1.81525766849518,7.88996887207031,0.0,0.0,0.16666667163372,0.700114965438843,0.0,413.0,0.16666667163372,3.0,0.0,7.2760329246521,0.547409534454346,0.311660498380661,24.3234062194824,2.0,0.0,4.78406667709351,0.0,0.0,0.574761152267456,1442.08056640625,0.0962250456213951,24.3283672332764,0.0,3.14935350418091,1112.0,0.0,1.0,34.7670211791992,0.0,2.0194628238678,1.19974839687347,0.0,0.0,34.6530113220215,2.43123912811279,0.970782160758972,0.0,0.0,1700.81274414062,35.4274826049805,1.0,4.64490032196045,0.482651710510254,3.0,0.0,1.58842551708221,2239.48461914062,5.45943164825439,0.0,10.9791650772095,3.0,2048.52514648438,0.0,0.0,0.0,1.94416129589081,1889.79028320312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,5.0,0.0,0.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.69714480638504,1.44224953651428,2.0,5.0,9.47784423828125,0.0,0.0,5.0,0.401483088731766,0.0,0.0,0.822267234325409,0.0,-0.188872843980789,0.0,16.6543369293213,0.0,0.0511606745421886,0.0,2.4996120929718,3.0,0.0,10.1956129074097,4.51125478744507,0.0,-0.138853892683983,2.7825973033905,0.16666667163372,10.0808916091919,6.90394163131714,1.0,0.0,0.0,3.17688488960266,0.55313503742218,7.43176794052124,2.0,8.90266704559326,0.122402802109718,0.0,0.0,3.44731330871582,0.136082768440247,6.13484001159668,0.0,0.0,0.0,0.0,0.0,0.0,4.42717266082764,0.0,0.0,0.0,18.3402652740479,2.44903612136841
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,8.203125,108.0,1.57543420791626,0.0,4.0,5.86419773101807,0.333333343267441,0.0,2.0,0.833333313465118,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0909090936183929,0.0,1.63299322128296,0.0,0.0,0.0,15.6244707107544,0.0,0.0,834.119995117188,0.0,0.0,0.0500000007450581,4.0584545135498,8.30953311920166,0.0,0.0,0.0,0.0577350258827209,0.0,368.0,0.841697573661804,0.0,0.0,9.16946220397949,0.0,0.50311952829361,71.2654113769531,0.0,0.0,4.21295833587646,0.0,0.0,0.0,1793.91076660156,0.168339520692825,36.0364608764648,0.0,3.29059624671936,1093.0,0.0,0.0,93.1433334350586,0.0,2.07146501541138,0.0833333358168602,0.0,2.0,64.3285522460938,0.0,0.90849369764328,0.0,0.0,2062.84008789062,73.8994979858398,0.0,0.0,0.776970624923706,0.0,0.0,0.0962250456213951,2824.90795898438,5.45943164825439,0.0,0.0,0.0,2818.267578125,0.0,0.0,0.0,0.0,2660.89453125,0.454545468091965,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,2.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.142857149243355,0.0,0.0,1.26491105556488,0.0,0.0,0.0,0.0,2.0,0.753067851066589,4.58965730667114,0.0,0.0,4.25379085540771,0.0,0.0,8.0,0.807415962219238,0.0,0.0,3.08616375923157,0.0,-0.551313102245331,0.0,16.9662551879883,0.0,-0.0600395575165749,0.0,3.30108642578125,2.0,0.0,10.107720375061,4.30562496185303,6.0,0.464929014444351,3.22429609298706,0.577350258827209,10.197247505188,6.83442640304565,0.0,0.0,0.0,4.90218544006348,0.82495790719986,6.37867116928101,0.0,8.95526027679443,-0.301689743995667,0.0,0.0,5.57879543304443,0.235702261328697,5.32336950302124,0.0,0.0,0.0,0.0,0.0,0.0,4.01865530014038,0.0,0.0,0.0,20.0454540252686,1.89236259460449
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,9.474609375,110.0,1.1878776550293,1.0,2.0,8.08080768585205,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.47247040271759,0.0,0.5,0.0,0.0,1.0,0.571428596973419,0.0,16.746898651123,0.0,0.0,1703.08996582031,0.0,0.0,0.0320750139653683,3.12832951545715,12.3679504394531,1.0,0.0,0.0,0.0278125647455454,0.0,441.0,0.371539771556854,0.0,0.0,12.6274166107178,0.0,0.0830857455730438,50.4915390014648,0.0,0.0,8.74738883972168,0.0,0.0,0.0,1752.31420898438,0.0120431939139962,51.0366020202637,0.0,7.94208669662476,1358.0,0.0,0.0,64.7498016357422,0.0,4.06097221374512,0.102062076330185,0.0,0.0,57.0192337036133,1.44224953651428,2.92942762374878,0.0,0.0,1942.80236816406,61.1504821777344,0.0,3.15294861793518,1.95559465885162,6.0,0.0,0.0510310381650925,2543.615234375,5.52356195449829,0.0,3.37373065948486,2.0,2441.67797851562,0.0,0.0,0.0,0.0,2293.203125,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,30.0,4.0,0.0,0.0,0.0,0.0,140.210006713867,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.835778117179871,7.54321908950806,0.0,0.0,4.20838594436646,0.0,0.0,6.0,0.473808616399765,0.0,0.0,0.0,0.0,-0.322112530469894,0.0,17.5102252960205,0.0,0.221353486180305,0.0,2.93808770179749,2.0,0.0,10.6452827453613,3.78741121292114,0.0,-0.109405919909477,4.39034080505371,0.380900830030441,10.537223815918,6.46712684631348,2.0,0.0,0.0,8.5475435256958,0.348461717367172,6.36388301849365,2.0,6.43130207061768,-0.14921361207962,0.0,0.0,7.79833030700684,0.102062076330185,5.47923421859741,5.0,0.0,0.0,0.0,0.0,0.0,3.17033576965332,0.0,0.0,1.0,21.043478012085,1.83502876758575
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.47489356994629,0.0,0.0,13.0200004577637,0.0,0.0,0.0,0.454568654298782,1.48744678497314,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,1.44464087486267,0.0,0.0,19.4255065917969,0.0,0.0,0.0,0.0,0.0,0.0,162.377029418945,0.0,6.90347480773926,0.0,0.0,9.0,0.0,0.0,14.6162281036377,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,136.303680419922,0.0,1.0,0.0,0.0,0.0,0.0,0.0,101.137573242188,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.725713610649109,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0571735762059689,0.0,0.0,0.0,0.0,-0.0317894145846367,0.0,3.5773503780365,0.0,0.00320262531749904,0.0,0.577350258827209,0.0,0.0,1.73205077648163,0.0,2.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,2.33333325386047,172.0,6.140625,0.0,0.0,0.478709995746613,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.6067218780518,0.125,0.0,214.119995117188,0.941946685314178,0.0,4.06130933761597,5.75434112548828,10.3033609390259,0.0,0.0,0.0,13.5892601013184,0.0,232.0,0.888375282287598,0.0,0.0,13.6068620681763,0.125,8.13638210296631,114.553039550781,8.0,0.0,17.2899150848389,0.0,0.0,0.875,4164.9453125,3.53702473640442,49.4208488464355,0.0,15.9015398025513,680.0,0.0,0.0,133.881103515625,0.0,13.7587175369263,3.5625,0.0,0.0,318.319915771484,0.0,10.7297611236572,0.0,0.0,6187.4697265625,321.417358398438,0.0,0.0,7.26495933532715,0.0,0.0,11.3125,12246.8056640625,5.45943164825439,0.0,0.0,2.0,13292.548828125,0.0,0.0,0.0,0.0,6848.66748046875,0.333333343267441,0.0,0.0,0.0,25.576530456543,0.0,0.0,0.0,10.0,0.0,78.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.588476479053497,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.602841317653656,0.0,0.0,0.0,0.0,0.102716021239758,0.0,17.0,0.0,-0.126361042261124,0.0,5.0,0.0,0.0,9.5,19.625,12.0,-0.694082379341125,23.7589130401611,0.75,12.25,42.875,0.0,0.0,0.0,53.3493461608887,6.40625,15.0,0.0,86.328125,0.196705862879753,0.0,0.0,110.983833312988,2.6875,13.75,0.0,0.0,0.0,0.0,0.0,0.0,11.8125,0.0,0.0,0.0,14.3520708084106,9.125
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,11.1111106872559,68.0,0.640165030956268,0.0,9.0,9.67901229858398,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.117600440979,0.0,0.0,1577.05004882812,0.0,0.0,0.0,2.46598482131958,10.4593801498413,0.0,0.0,0.0,0.0,0.0,236.0,0.503367066383362,0.0,0.0,10.1684284210205,0.0,0.0,41.8081436157227,0.0,0.0,8.57577037811279,0.0,0.0,0.0,1351.56762695312,0.0,41.0994491577148,0.0,7.20456600189209,616.0,0.0,0.0,53.7983322143555,0.0,5.49900245666504,0.0,0.0,0.0,38.7608604431152,0.300000011920929,4.75669145584106,0.0,0.0,1428.52685546875,38.7608604431152,0.0,5.55088710784912,2.57790398597717,0.0,0.0,0.0,1628.00305175781,5.08746290206909,0.0,0.0,6.0,1614.37170410156,0.0,0.0,0.0,0.0,1500.91467285156,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,3.0,0.0,0.0,0.0,0.0,102.779998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.968055427074432,8.99300861358643,0.0,0.0,0.0,0.0,0.0,6.0,0.161327794194221,0.0,0.0,0.0,0.0,-0.123489819467068,0.0,12.9852809906006,0.0,0.112704828381538,0.0,0.926776707172394,0.0,0.0,8.18198013305664,1.43566012382507,0.0,-0.0732213258743286,4.35928630828857,0.176776692271233,6.1819806098938,2.03033018112183,0.0,0.0,0.0,6.61626863479614,0.0,4.15165042877197,1.0,1.88832521438599,-0.00128925079479814,0.0,0.0,6.42212295532227,0.0,2.78033018112183,0.0,0.0,0.0,0.0,0.0,0.0,1.81066012382507,0.0,0.0,3.0,17.0,1.46783006191254
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.16666650772095,24.0,0.0,0.0,1.0,3.83999991416931,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,4.30806064605713,0.0,0.0,154.020004272461,0.0,0.0,0.0,0.0481125228106976,2.10095357894897,0.0,0.0,0.0,0.0,0.0,45.0,0.0,0.0,0.0,0.956172466278076,0.0,0.0,8.54893779754639,0.0,0.0,0.453263133764267,0.0,0.0,0.0,200.170608520508,0.0,6.99627590179443,0.0,0.201184466481209,50.0,0.0,0.0,7.77074480056763,0.0,0.0589255653321743,0.0,0.0,0.0,5.99627590179443,0.200000002980232,0.0,0.0,0.0,184.141876220703,3.33209204673767,1.0,2.0,0.0,1.0,0.0,0.0,172.791488647461,3.80735492706299,0.0,0.816496610641479,0.0,132.582962036133,0.0,0.0,0.0,0.0,74.7263870239258,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.741032481193542,0.333333343267441,2.0,1.0,1.41421353816986,0.0,0.0,2.0,0.272876739501953,0.0,0.0,0.0,0.0,-0.183973640203476,0.0,5.69867038726807,0.0,0.0750105679035187,0.0,0.288675129413605,0.0,0.0,3.30806040763855,0.492799282073975,0.0,-0.0217447988688946,0.0680413842201233,0.0,2.30209517478943,0.40824830532074,1.0,0.0,0.0,0.0580769516527653,0.0,1.47839784622192,1.0,0.20412415266037,-0.00594064220786095,0.0,0.0,0.0240562614053488,0.0,0.696923434734344,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,7.0,0.0
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0,10.0,0.0,0.0,2.0,4.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.30864071846008,0.0,0.0,69.0199966430664,0.0,0.0,0.0,0.0,1.13245558738708,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.447213590145111,0.0,0.0,5.54893827438354,0.0,0.0,0.100000001490116,0.0,0.0,0.0,65.5588302612305,0.0,3.66418385505676,0.0,0.0,10.0,0.0,0.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,1.77446901798248,0.0,0.0,0.0,0.0,52.427791595459,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.4948768615723,3.0,0.0,0.0,0.0,11.8465032577515,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.55115020275116,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.19018229842186,0.0,0.0,0.0,0.0,-0.0475455746054649,0.0,3.41421365737915,0.0,-0.0950911492109299,0.0,0.0,0.0,0.0,1.91421353816986,0.0,0.0,0.0475455746054649,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,6.71883678436279,126.0,3.04514098167419,0.0,0.0,3.2544379234314,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.74804782867432,0.0,0.650697648525238,0.0,2.87443280220032,0.0,0.0,0.0,13.122239112854,0.0,0.0,1258.06005859375,0.0279508493840694,0.0,0.113389797508717,1.19766139984131,7.37435865402222,1.0,0.0,0.0,0.170629993081093,0.0,380.0,0.0721687823534012,2.0,0.0,6.1300048828125,0.0,0.486524313688278,26.4033718109131,2.0,0.0,4.36907386779785,2.0,0.0,0.0833333358168602,1591.98449707031,0.0853449404239655,26.99338722229,0.0,2.50796866416931,1103.0,0.0,0.0,42.3460502624512,0.0,1.6502298116684,0.401780605316162,0.0,0.0,46.259937286377,1.14471423625946,0.968025505542755,0.0,0.0,1917.74536132812,40.2596130371094,0.0,1.83213186264038,0.575622916221619,7.0,0.0,0.722153306007385,2850.841796875,5.52356195449829,0.0,5.64735412597656,0.0,2884.02856445312,0.0,0.0,0.0,1.88988161087036,2399.91796875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,41.0,3.0,0.0,0.0,0.0,0.0,,2.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.787394285202026,5.08567523956299,3.0,3.0,11.0745363235474,0.0,0.0,3.0,0.537229537963867,1.0,0.0,0.767164587974548,0.0,-0.279238075017929,0.0,16.77565574646,0.0,0.00550627941265702,0.0,2.29106426239014,1.0,0.0,10.8252229690552,6.05150079727173,0.0,0.0419515334069729,2.66414952278137,0.117851130664349,10.6092195510864,8.25958824157715,0.0,0.0,0.0,2.55706739425659,1.17717695236206,9.03110218048096,2.0,10.9515066146851,-0.178618982434273,0.0,0.0,2.59386992454529,0.201184466481209,6.96611356735229,5.0,0.0,0.0,0.0,0.0,0.0,5.64990139007568,0.0,0.0,0.0,17.8111991882324,4.09504747390747
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,5.96982145309448,92.0,1.56949508190155,0.0,5.0,2.96296286582947,1.19055080413818,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.67269611358643,0.0,0.25,0.0,0.0,0.0,0.0,0.0,11.3483715057373,0.0,0.0,1375.06005859375,0.0,0.0,0.116495832800865,0.725150883197784,6.55047798156738,1.0,0.0,0.0,0.0866507217288017,0.0,253.0,0.0,0.0,0.0,5.34208583831787,0.0,0.167408898472786,20.9888896942139,0.0,0.0,3.77502131462097,0.0,0.0,0.0,1162.88208007812,0.0,21.4922218322754,0.0,2.77497601509094,571.0,0.0,0.0,31.3461742401123,0.0,1.87325382232666,0.1474229991436,0.0,3.0,34.9836082458496,0.944940805435181,0.83457738161087,0.0,0.0,1353.41906738281,33.5076141357422,0.0,2.13494205474854,0.564530789852142,0.0,0.0,0.247386604547501,1889.72033691406,5.16992521286011,0.0,3.53277564048767,6.0,1971.0439453125,0.0,0.0,0.0,0.0,1632.7919921875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,3.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.909167587757111,6.08364343643188,0.0,2.0,5.90705013275146,0.0,0.0,0.0,0.514278054237366,0.0,0.0,0.0,0.0,-0.511246204376221,0.0,13.2840929031372,0.0,0.637030243873596,0.0,1.36779630184174,2.0,0.0,8.51974487304688,3.42854905128479,0.0,-0.697890937328339,1.4089457988739,0.0,7.8145318031311,5.68945217132568,0.0,0.0,0.0,1.9582142829895,0.524034321308136,6.46329498291016,2.0,8.391921043396,0.460870683193207,0.0,0.0,2.30806422233582,0.0,5.35200119018555,0.0,0.0,0.0,0.0,0.0,0.0,4.05395364761353,0.0,0.0,0.0,14.4099721908569,2.16875624656677
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,7.85204076766968,98.0,1.68101370334625,0.0,6.0,4.25,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,12.5803623199463,0.0,0.0,1384.05004882812,0.0559016987681389,0.0,0.067306250333786,0.810895681381226,7.44285678863525,2.0,0.0,0.0,0.0651501640677452,0.0,291.0,0.0625,1.0,0.0,5.68174505233765,0.0,0.100592233240604,29.1527061462402,0.0,0.365148365497589,4.01101112365723,0.0,0.0,0.144337564706802,1395.13159179688,0.020833333954215,24.308837890625,0.25,2.6960437297821,791.0,0.0,1.0,33.4543762207031,0.0,1.83616948127747,0.185395404696465,0.0,1.0,33.2329559326172,0.0,1.13809013366699,0.0,0.0,1603.38793945312,32.9735794067383,0.0,2.45190572738647,0.621197819709778,5.0,0.0,0.176031038165092,2179.7978515625,5.32192802429199,0.0,0.31622776389122,3.0,2161.46142578125,0.0,1.0,0.0,0.25,2056.40014648438,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,1.0,0.0,0.0,0.533372223377228,15.7085065841675,0.0,0.0,7.76046514511108,0.0,0.0,2.0,0.292600810527802,0.0,0.0,5.38346910476685,0.0,-0.134140655398369,0.0,14.4244394302368,0.0,-0.00453827995806932,0.0,1.24692618846893,0.0,0.0,9.69863700866699,2.98497295379639,1.0,-0.0465527698397636,1.53884994983673,0.102062076330185,8.13088130950928,4.78946590423584,0.0,0.0,0.0,2.09057855606079,0.216506347060204,6.78417205810547,0.0,5.70177936553955,0.0805032402276993,0.0,0.0,2.25679206848145,0.0510310381650925,5.27333498001099,4.0,0.0,0.0,0.0,0.0,0.0,3.87280654907227,0.0,0.0,0.0,16.3718814849854,2.6376621723175
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,6.55401659011841,68.0,0.910551369190216,,0.0,4.57142877578735,0.0,,,1.0,0.0,0.0,,0.0,0.0,,,0.0,2.52506470680237,,0.0,0.0,0.0,,0.63245552778244,,9.09767532348633,0.0,0.0,690.039978027344,0.0,,0.0277777779847383,0.394378215074539,4.72455263137817,0.0,,0.0,0.0226804614067078,,181.0,0.0,0.0,0.0,3.22158408164978,0.0,0.0138888889923692,17.6833953857422,0.0,0.0,1.60436177253723,0.0,,0.0,714.447998046875,0.0,16.9928302764893,0.0,1.02977311611176,384.0,,0.0,22.8739528656006,,0.661624610424042,0.0833333358168602,,,21.2652988433838,0.595275402069092,0.280906409025192,0.0,0.0,777.054504394531,19.3249225616455,0.0,2.27924919128418,0.140148222446442,6.0,,0.117851130664349,975.557006835938,4.90689039230347,,3.67871379852295,1.0,925.726928710938,,0.0,,0.0,807.041687011719,0.5,0.0,,,0.0,0.333333343267441,0.0,,0.0,0.0,18.0,3.0,,0.0,,,51.0499992370605,2.0,0.0,,,0.0,,0.0,0.0,,1.0,0.747979700565338,3.96540641784668,0.0,1.0,5.91147565841675,,,2.0,0.423531085252762,0.0,0.0,0.0,,-0.318206131458282,,11.2591485977173,,0.129867836833,0.0,1.03025674819946,1.0,,7.13022899627686,1.59060096740723,,0.0344964899122715,0.426767140626907,0.0,6.18328762054443,2.25120639801025,,,,0.534531712532043,0.0833333358168602,4.24269247055054,,3.15562224388123,-0.14877849817276,,,0.584307789802551,0.0,3.19405055046082,4.0,,0.0,,,0.0,2.59349179267883,,,,13.0666666030884,1.43630719184875
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,5.080078125,106.0,2.8076286315918,0.0,0.0,2.0,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.9158091545105,0.0,0.333333343267441,0.0,3.96540641784668,0.0,0.816496610641479,0.0,10.9390554428101,0.0,0.0,682.039978027344,0.03125,0.0,0.153603240847588,0.749529123306274,6.17243432998657,0.0,0.0,0.0,0.269987106323242,0.0,231.0,0.0279508493840694,4.0,0.0,4.87391710281372,0.0,0.192184686660767,29.0361614227295,1.0,0.0,3.69433355331421,0.0,0.0,0.0555555559694767,1419.07263183594,0.0207959059625864,24.2801055908203,0.0,2.76896333694458,592.0,0.0,0.0,38.3384017944336,0.0,2.05566787719727,0.3961401283741,0.0,0.0,45.4412422180176,0.0,1.22985076904297,0.0,0.0,1752.99621582031,42.2206687927246,0.0,1.17609488964081,0.742888212203979,8.0,0.0,0.838492631912231,2705.52270507812,5.24792766571045,0.0,1.46086823940277,0.0,2844.12768554688,0.0,0.0,0.0,0.333333343267441,2330.67895507812,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.810883283615112,7.31527996063232,1.0,1.0,15.8463182449341,0.0,0.0,0.0,0.411497235298157,0.0,0.0,2.41319155693054,0.0,-0.200779139995575,0.0,13.6209554672241,0.0,-0.0584108382463455,0.0,1.59689211845398,0.0,0.0,9.08557033538818,4.68410158157349,1.0,0.111133985221386,1.65993511676788,0.0962250456213951,8.41869831085205,8.30232620239258,1.0,0.0,0.0,2.54178547859192,0.80625718832016,7.80737590789795,1.0,12.9808511734009,-0.0547018684446812,0.0,0.0,3.3627781867981,0.146608799695969,6.52194881439209,7.0,0.0,0.0,0.0,0.0,0.0,5.64978790283203,0.0,0.0,0.0,13.9591836929321,3.96457982063293
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,2.25,16.0,0.0,0.0,1.0,4.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.19646215438843,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0645497217774391,1.58306801319122,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.794630408287048,0.0,0.0,14.2616920471191,0.0,0.0,0.342947721481323,0.0,0.0,0.0,118.837448120117,0.0,6.61592149734497,0.0,0.0,18.0,0.0,0.0,7.39039039611816,0.0,0.0,0.0,0.0,0.0,7.86397123336792,0.0,0.0,0.0,0.0,103.28035736084,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.870964050293,3.32192802429199,0.0,0.0,0.0,36.3786201477051,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.514269709587097,0.0,1.0,1.0,1.0,0.0,0.0,1.0,0.270549327135086,0.0,0.0,0.0,0.0,-0.091614805161953,0.0,4.28445720672607,0.0,-0.104217812418938,0.0,0.40824830532074,0.0,0.0,2.27005553245544,0.40824830532074,1.0,0.0605579502880573,0.0731925070285797,0.0,1.80209517478943,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,8.58950614929199,122.0,1.44222116470337,0.0,0.0,4.80340242385864,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0013074874878,0.0,0.25,0.0,0.0,0.0,0.0,0.0,12.8779001235962,0.0,0.0,409.100006103516,0.0,0.0,0.0420984588563442,0.730771243572235,6.8028302192688,0.0,0.0,0.0,0.0928361415863037,0.0,469.0,0.0,1.0,0.0,5.04849910736084,0.0,0.136476889252663,47.7025985717773,0.0,0.0,3.30300855636597,0.0,0.0,0.0,1299.99084472656,0.0,32.5595397949219,0.0,2.08136105537415,1412.0,0.0,0.0,51.3122634887695,0.0,1.0916188955307,0.113402299582958,0.0,0.0,68.1340713500977,0.0,0.558327436447144,0.0,0.0,1506.4951171875,65.3027725219727,0.0,0.0,0.197711646556854,11.0,0.0,0.388885170221329,2065.53198242188,5.58496236801147,0.0,0.0,0.0,2105.587890625,0.0,0.0,0.0,0.0,1697.06103515625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.0,0.0,0.0,0.0,0.0,0.0,65.1800003051758,8.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.813540577888489,1.85314404964447,1.0,2.0,9.32117748260498,0.0,0.0,0.0,0.625495433807373,0.0,0.0,0.0,0.0,-0.258042871952057,0.0,18.0161437988281,0.0,0.100383542478085,0.0,2.08661222457886,0.0,0.0,11.2181215286255,4.96643447875977,2.0,-0.339187115430832,1.34640765190125,0.0,10.5670976638794,7.89537048339844,0.0,0.0,4.0,1.65519380569458,0.690232276916504,8.74376392364502,0.0,10.1936092376709,0.233944743871689,0.0,0.0,1.68097031116486,0.0,6.87813758850098,4.0,0.0,0.0,0.0,0.0,0.0,4.32848215103149,0.0,0.0,0.0,20.3136005401611,2.93833780288696
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,3.9375,30.0,0.0,0.0,0.0,7.19999980926514,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.333333343267441,0.0,1.62865054607391,0.0,0.0,0.0,0.0,0.0,3.86562442779541,0.0,0.0,65.0400009155273,0.0,0.0,0.0,0.105409257113934,1.76614546775818,0.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,0.0,1.00980865955353,0.0,0.0,11.0978765487671,0.0,0.0,0.368487298488617,0.0,0.0,0.0,203.990234375,0.0,8.32836818695068,0.0,0.142576977610588,74.0,0.0,0.0,10.8773059844971,0.0,0.0609845854341984,0.0,0.0,0.0,6.32836771011353,0.0,0.0,0.0,0.0,198.161087036133,5.32836771011353,0.0,0.0,0.0,2.0,0.0,0.0,200.573196411133,4.0,0.0,0.0,0.0,130.272674560547,0.0,0.0,0.0,0.0,86.5368957519531,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,74.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.611787557601929,1.0,2.0,2.0,2.82842707633972,0.0,0.0,0.0,0.396464765071869,0.0,0.0,0.0,0.0,-0.204484328627586,0.0,6.56891393661499,0.0,0.0623617954552174,0.0,0.816496610641479,0.0,0.0,3.62589764595032,0.577350258827209,0.0,0.0431462079286575,0.0608580633997917,0.0,3.3650438785553,0.333333343267441,0.0,0.0,0.0,0.0304290316998959,0.0,1.32136726379395,2.0,0.666666686534882,-0.2605941593647,0.0,0.0,0.0260308757424355,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,8.0,0.0
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,10.7448015213013,156.0,2.86817073822021,0.0,0.0,5.88000011444092,0.0,0.0,1.0,0.875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,16.0930500030518,0.0,0.25,0.0,0.0,0.0,0.0,0.0,21.3375396728516,0.0,0.0,1246.07995605469,0.0,0.0,0.0694444477558136,1.78852033615112,11.5674877166748,1.0,0.0,0.0,0.239813357591629,0.0,730.0,0.0,4.0,0.0,9.79166793823242,0.0,0.25381126999855,268.971740722656,1.0,0.142857149243355,6.53256034851074,0.0,0.0,0.0,2923.73510742188,0.0,56.198055267334,0.0,5.21079063415527,2601.0,0.0,0.0,94.2851104736328,0.0,3.13977861404419,0.194444447755814,0.0,0.0,115.252990722656,0.0,1.79381608963013,0.0,0.0,3390.27392578125,211.303253173828,0.0,1.74820065498352,0.836691796779633,14.0,0.0,0.512657344341278,4695.83251953125,5.90689039230347,0.0,2.92665958404541,0.0,4906.7021484375,0.0,1.0,0.0,0.0,4270.23974609375,0.466666668653488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.0,1.0,0.0,0.0,0.0,0.0,73.120002746582,10.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.545230507850647,7.36047554016113,1.0,1.0,25.0875625610352,0.0,0.0,1.0,0.390258997678757,0.0,0.0,0.0,0.0,-0.127702385187149,0.0,21.9992713928223,0.0,0.00400251802057028,0.0,2.45419096946716,1.0,0.0,14.2056159973145,5.61352157592773,2.0,-0.118670113384724,3.00793099403381,0.0,13.2317790985107,8.47328948974609,0.0,0.0,0.0,4.55041551589966,0.648548364639282,10.968523979187,1.0,12.9008884429932,0.0640123710036278,0.0,0.0,5.61816167831421,0.0,8.81335258483887,8.0,0.0,0.0,0.0,0.0,0.0,7.25026226043701,2.0,0.0,0.0,24.638671875,4.27510929107666
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,8.79224395751953,130.0,2.38040494918823,0.0,2.0,5.25848817825317,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.19322633743286,0.0,0.0,0.0,1.47473645210266,0.0,0.333333343267441,0.0,15.0677423477173,0.0,0.0,2316.05004882812,0.0559016987681389,0.0,0.092127650976181,1.82741415500641,8.6607780456543,2.0,0.0,0.0,0.0730766803026199,0.0,518.0,0.288675129413605,2.0,0.0,7.42247200012207,0.0,0.286509424448013,27.6289024353027,0.0,0.0,4.37214756011963,0.0,0.0,0.144337564706802,1677.95056152344,0.0745356008410454,29.1871910095215,0.0,2.79187536239624,1585.0,0.0,1.0,41.5986442565918,0.0,1.80444812774658,0.268728733062744,0.0,1.0,40.8707847595215,1.5,0.994552254676819,0.0,0.0,1937.14685058594,39.761058807373,0.0,4.16700744628906,0.577572762966156,10.0,0.0,0.273001730442047,2656.61499023438,5.64385604858398,0.0,3.229984998703,1.0,2537.41455078125,0.0,0.0,0.0,3.0,2399.11328125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.802428185939789,13.929573059082,0.0,0.0,15.3481311798096,0.0,0.0,4.0,0.39281564950943,0.0,0.0,1.60162508487701,0.0,-0.226131230592728,0.0,17.8635959625244,0.0,-0.0373818501830101,0.0,2.37289905548096,2.0,0.0,11.9485082626343,4.35435676574707,0.0,0.0991633385419846,2.03912138938904,0.288675129413605,11.2776899337769,5.71890115737915,1.0,0.0,0.0,2.18894863128662,0.719416081905365,8.82699012756348,0.0,7.77762603759766,-0.0265794824808836,0.0,0.0,2.42294049263,0.16666667163372,6.71840381622314,9.0,0.0,0.0,0.0,0.0,0.0,5.1323390007019,0.0,0.0,0.0,19.7530860900879,3.39340925216675
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,13.7786178588867,230.0,5.7568564414978,0.0,1.0,7.37240076065063,0.0,0.0,5.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,17.2200527191162,0.0,4.14433002471924,0.0,0.0,0.0,0.0,0.0,22.1047954559326,0.0,0.0,2634.14990234375,0.0,0.0,0.115264415740967,1.59280776977539,13.5235013961792,0.0,0.0,0.0,0.203464180231094,0.0,1284.0,0.0646305605769157,5.0,0.0,10.4279823303223,0.0,0.346569418907166,62.6656799316406,0.0,0.0,7.30266427993774,4.0,0.0,0.0,3285.08374023438,0.0186572354286909,67.0589599609375,0.0,5.10788440704346,6510.0,0.0,0.0,85.9731903076172,0.0,3.46980285644531,0.32313871383667,0.0,0.0,97.9801940917969,0.0,1.96815633773804,0.0,0.0,3927.7880859375,99.2177658081055,0.0,0.0,1.11830723285675,21.0,0.0,0.670654773712158,5774.7705078125,6.39231729507446,0.0,0.0,0.0,6160.71826171875,0.0,0.0,0.0,0.0,5528.416015625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.0,0.0,0.0,0.0,0.0,0.0,235.630004882812,9.0,2.06597971916199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.897014081478119,14.1607027053833,0.0,0.0,33.4767951965332,0.0,0.0,1.0,0.765377283096313,0.0,0.0,0.0,0.0,-0.25816535949707,0.0,30.2334747314453,0.0,-0.0866265818476677,0.0,4.69973373413086,0.0,0.0,19.8962154388428,8.66532325744629,0.0,-0.072742260992527,3.01424336433411,0.577350258827209,19.5451278686523,14.0799560546875,0.0,0.0,0.0,4.0197319984436,1.40011060237885,15.6627817153931,4.0,20.1104774475098,0.0328629799187183,0.0,0.0,4.76975393295288,0.235702261328697,13.3328876495361,13.0,0.0,0.0,0.0,0.0,0.0,10.8570470809937,0.0,0.0,0.0,33.3657836914062,7.96938610076904
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.2925169467926,70.0,0.913166761398315,0.0,2.0,1.42687273025513,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.71337413787842,0.0,1.62865054607391,0.0,0.0,0.0,1.0,0.0,6.84278678894043,0.0,0.0,420.049987792969,0.113402299582958,0.0,0.243633925914764,0.490309447050095,4.22071313858032,0.0,0.0,0.0,0.390577763319016,0.0,114.0,0.0,0.0,0.0,3.51837849617004,0.0,0.118469752371311,16.8723449707031,2.0,0.0,2.84357500076294,0.0,0.0,0.196418553590775,627.574523925781,0.0,15.9925518035889,0.0,2.30530047416687,219.0,0.0,0.0,25.2056732177734,0.0,1.4118937253952,0.393471270799637,0.0,0.0,20.3209190368652,0.0,0.658945024013519,0.0,0.0,765.050476074219,25.0829792022705,0.0,0.0,0.268353790044785,0.0,0.0,0.792919993400574,1135.61486816406,4.70043992996216,0.0,0.0,4.0,792.574035644531,0.0,0.0,0.0,0.0,622.208129882812,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.645912230014801,1.0,2.0,2.0,5.24148273468018,0.0,0.0,0.0,0.562406480312347,0.0,0.0,0.0,0.0,-0.202841833233833,0.0,9.58542156219482,0.0,0.0747957304120064,0.0,1.22222220897675,4.0,0.0,6.10906076431274,2.59816718101501,0.0,-0.230471298098564,1.16286623477936,0.0,5.9759464263916,4.75414896011353,1.0,0.0,0.0,1.84171080589294,0.370370358228683,4.58645439147949,2.0,6.67388343811035,-0.0651848763227463,0.0,0.0,1.98326551914215,0.0,4.35798358917236,0.0,0.0,0.0,0.0,0.0,0.0,3.11465167999268,0.0,0.0,0.0,9.55102062225342,1.64103031158447
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,7.71349859237671,114.0,2.8053081035614,0.0,2.0,4.11033010482788,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.93978643417358,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,12.9658279418945,0.0,0.0,1654.0400390625,0.03125,0.0,0.121585629880428,0.755706489086151,7.685791015625,1.0,0.0,0.0,0.16661824285984,0.0,445.0,0.0,2.0,0.0,5.8770694732666,0.0,0.0716491192579269,24.268913269043,0.0,0.0,3.68491554260254,4.0,0.0,0.0785674229264259,1437.76086425781,0.0,25.6610164642334,0.0,2.60523915290833,1127.0,0.0,0.0,35.8237571716309,0.0,1.87910950183868,0.363402307033539,0.0,0.0,35.4872283935547,0.5,0.993622481822968,0.0,0.0,1682.00402832031,32.0997619628906,0.0,2.21143198013306,0.623113214969635,10.0,0.0,0.63862419128418,2346.80395507812,5.45943164825439,0.0,2.48244976997375,2.0,2239.77001953125,0.0,0.0,0.0,0.0,1922.63122558594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,2.0,0.0,0.0,0.0,0.0,,1.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.595234572887421,9.50418376922607,0.0,0.0,18.2741298675537,0.0,0.0,4.0,0.343532621860504,0.0,1.0,0.0,0.0,-0.121860705316067,0.0,15.5267333984375,0.0,-0.151938214898109,0.0,1.44411730766296,2.0,0.0,10.6478672027588,2.86255145072937,0.0,0.0573077611625195,1.14926862716675,0.0,9.62622547149658,4.70696258544922,1.0,0.0,0.0,1.51838481426239,0.224513411521912,7.57332277297974,0.0,7.01792287826538,0.123959191143513,0.0,0.0,1.85828101634979,0.0,6.40833139419556,7.0,0.0,0.0,0.0,0.0,0.0,5.58174180984497,0.0,0.0,0.0,16.84375,3.70253801345825
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,10.7142858505249,102.0,1.69268429279327,0.0,3.0,7.421875,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.25397157669067,0.0,0.0,0.0,0.0,0.0,0.646330416202545,0.0,12.4366445541382,0.0,0.0,1302.05004882812,0.0,0.0,0.0598527938127518,0.244948968291283,7.09644603729248,0.0,0.0,0.0,0.0357750318944454,0.0,555.0,0.0,0.0,0.0,4.33228826522827,0.0,0.0,25.4578647613525,0.0,0.0,2.68315649032593,0.0,0.0,0.0,1086.61706542969,0.0,25.6570148468018,0.0,1.7080545425415,1386.0,0.0,0.0,32.7043228149414,0.0,1.04990708827972,0.185395404696465,0.0,0.0,29.7084789276123,0.0,0.460962653160095,0.0,0.0,1184.26123046875,24.6570148468018,0.0,1.3899552822113,0.270337343215942,12.0,0.0,0.19001992046833,1449.57104492188,5.45943164825439,0.0,0.522604525089264,0.0,1346.48217773438,0.0,0.0,0.0,0.0,1118.65356445312,0.5,0.0,0.0,0.0,0.0,0.476220309734344,0.0,0.0,0.0,0.0,26.0,1.0,0.0,0.0,0.0,0.0,60.2799987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.834840357303619,14.6162824630737,0.0,1.0,12.4944868087769,0.0,0.0,4.0,0.571014583110809,0.0,0.0,0.0,0.0,-0.386050939559937,0.0,15.6231098175049,0.0,0.124246083199978,0.0,0.901047587394714,0.0,0.0,10.7751884460449,1.65431356430054,0.0,0.0232594627887011,0.409591197967529,0.0,8.80479335784912,2.30929589271545,3.0,0.0,0.0,0.508373141288757,0.0,6.69850826263428,0.0,2.65870952606201,-0.223575279116631,0.0,0.0,0.490375965833664,0.0,5.21305704116821,9.0,0.0,0.0,0.0,0.0,0.0,3.93696022033691,0.0,0.0,0.0,18.3402652740479,2.28642749786377
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,6.62993574142456,110.0,2.08949446678162,0.0,0.0,3.34710741043091,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.53310680389404,0.0,0.142857149243355,0.0,2.80685067176819,0.0,0.534522473812103,0.0,12.9813594818115,0.0,0.0,1344.05004882812,0.0279508493840694,0.0,0.0935308560729027,1.22873520851135,6.89924383163452,1.0,0.0,0.0,0.157329797744751,0.0,304.0,0.0721687823534012,3.0,0.0,5.78823328018188,0.0,0.47219306230545,24.0433826446533,2.0,0.0,4.02589321136475,0.0,0.0,0.0833333358168602,1404.41857910156,0.0853449404239655,23.9931087493896,0.0,2.20586681365967,869.0,0.0,0.0,36.6813087463379,0.0,1.43291473388672,0.330933094024658,0.0,0.0,40.5396842956543,1.75257921218872,0.846795797348022,0.0,0.0,1663.48034667969,35.3183097839355,0.0,3.01406526565552,0.478606551885605,3.0,0.0,0.608193516731262,2435.11645507812,5.39231729507446,0.0,8.76936721801758,0.0,2433.14965820312,0.0,0.0,0.0,1.79435408115387,2037.5263671875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.821014225482941,1.65096366405487,3.0,3.0,8.07365989685059,0.0,0.0,4.0,0.53595107793808,0.0,0.0,0.608220219612122,0.0,-0.347445696592331,0.0,15.7840929031372,0.0,0.139837875962257,0.0,2.14877486228943,1.0,0.0,9.79074764251709,5.61083364486694,0.0,-0.0393577180802822,2.62235641479492,0.117851130664349,9.3929386138916,7.51879787445068,1.0,0.0,0.0,2.48522448539734,1.05398595333099,8.000657081604,2.0,9.59394645690918,-0.150588676333427,0.0,0.0,2.54020881652832,0.201184466481209,5.70330286026001,3.0,0.0,0.0,0.0,0.0,0.0,4.36689805984497,0.0,0.0,0.0,17.3553714752197,3.1152229309082
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,10.3469390869141,142.0,2.29579472541809,0.0,2.0,7.98676729202271,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.09288930892944,0.0,0.944940805435181,0.0,0.893854260444641,0.0,0.412740916013718,0.0,15.445704460144,0.0,0.0,1645.13000488281,0.0,0.0,0.0486111119389534,1.00482678413391,8.90116310119629,3.0,0.0,0.0,0.0823836997151375,0.0,625.0,0.0514053702354431,1.0,0.0,6.72618103027344,0.0,0.117655076086521,43.5317001342773,0.0,0.0,4.36311006546021,0.0,0.0,0.0,1792.52465820312,0.00932861771434546,42.1333465576172,0.0,3.00996017456055,2205.0,0.0,0.0,60.6787757873535,0.0,1.8994026184082,0.151374712586403,0.0,0.0,56.4076271057129,0.200000002980232,1.02089488506317,0.0,0.0,2064.19897460938,58.3582572937012,0.0,1.12862730026245,0.545308649539948,5.0,0.0,0.264858663082123,2864.96875,5.80735492706299,0.0,2.71335864067078,2.0,2855.40844726562,0.0,0.0,0.0,0.160128146409988,2720.92529296875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,40.0,2.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.850269377231598,6.63197565078735,0.0,2.0,7.6848201751709,0.0,0.0,3.0,0.932417511940002,0.0,0.0,1.84057867527008,0.0,-0.762904047966003,0.0,20.9493827819824,0.0,0.658267617225647,0.0,3.88125324249268,2.0,0.0,12.9981498718262,4.5286340713501,0.0,-0.63554322719574,1.56826853752136,0.557677507400513,13.2365217208862,7.57611083984375,1.0,0.0,3.0,2.12781453132629,0.343443363904953,8.503662109375,2.0,9.38411235809326,0.588702917098999,0.0,0.0,2.28614616394043,0.0833333358168602,7.32618808746338,4.0,0.0,0.0,0.0,0.0,0.0,5.22646951675415,0.0,0.0,0.0,24.2711067199707,3.52724003791809
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,4.296875,56.0,0.482896149158478,0.0,0.0,2.25,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.23898410797119,0.0,0.0,268.040008544922,0.0,0.0,0.020833333954215,0.445177972316742,4.01333904266357,0.0,0.0,0.0,0.0642559081315994,0.0,118.0,0.0,0.0,0.0,2.93570041656494,0.0,0.0771516785025597,28.9744453430176,0.0,0.0,2.0169792175293,0.0,0.0,0.0,699.827697753906,0.0,17.2318420410156,0.0,1.28480136394501,192.0,0.0,0.0,25.1353168487549,0.0,0.825921177864075,0.0555555559694767,0.0,0.0,31.99928855896,0.142857149243355,0.273515462875366,0.0,0.0,782.21923828125,26.3351039886475,0.0,1.15470051765442,0.110772527754307,6.0,0.0,0.189678534865379,1028.76110839844,4.58496236801147,0.0,2.41710042953491,0.0,965.876586914062,0.0,0.0,0.0,0.0,568.75390625,0.428571432828903,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,18.4599990844727,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.758906960487366,0.333333343267441,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.366532981395721,0.0,0.0,0.0,0.0,-0.174161747097969,0.0,9.13782787322998,0.0,-0.0576232820749283,0.0,0.804737865924835,0.0,0.0,5.68507051467896,2.03365111351013,2.0,0.0239135846495628,0.86472499370575,0.0,4.76262807846069,2.78993105888367,2.0,0.0,0.0,1.02980756759644,0.235702261328697,4.00729942321777,0.0,3.54953527450562,-0.00718636950477958,0.0,0.0,1.18151795864105,0.0,2.94267082214355,2.0,0.0,0.0,0.0,0.0,0.0,2.0565938949585,0.0,0.0,0.0,10.0833330154419,1.00982761383057
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,8.14404392242432,70.0,0.779138445854187,0.0,2.0,6.36999988555908,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,0.0,0.5,0.0,9.79407691955566,0.0,0.0,385.049987792969,0.0,0.0,0.0277777779847383,0.304342657327652,5.31082391738892,0.0,0.0,0.0,0.043919637799263,0.0,273.0,0.0,0.0,0.0,3.35380482673645,0.0,0.0,33.3344345092773,0.0,0.0,1.86692380905151,0.0,0.0,0.0,803.087219238281,0.0,21.232120513916,0.0,1.16631376743317,537.0,0.0,0.0,27.4010753631592,0.0,0.624105930328369,0.0833333358168602,0.0,0.0,24.6821365356445,0.0,0.297938764095306,2.0,0.0,851.584594726562,23.6706695556641,0.0,0.0,0.116120301187038,6.0,0.0,0.142258897423744,996.670837402344,5.0,0.0,0.0,0.0,879.089599609375,0.0,0.0,0.0,0.0,713.855102539062,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,41.8199996948242,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.858007609844208,7.45430564880371,0.0,1.0,7.37723922729492,0.0,0.0,2.0,0.396930009126663,0.0,0.0,0.0,0.0,-0.332251310348511,0.0,11.8031187057495,0.0,0.213571786880493,0.0,0.781474411487579,0.0,0.0,7.71954536437988,1.12162148952484,2.0,-0.0671512931585312,0.370448738336563,0.0,6.32801246643066,1.73492097854614,1.0,0.0,0.0,0.448966205120087,0.0,4.33117723464966,0.0,1.96626496315002,-0.0469579882919788,0.0,0.0,0.410016417503357,0.0,3.38026475906372,4.0,0.0,0.0,0.0,0.0,0.0,2.29065799713135,0.0,0.0,0.0,14.0625,1.44686317443848
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,7.69526624679565,92.0,1.37137305736542,0.0,1.0,4.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13085174560547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.8190212249756,0.0,0.0,682.049987792969,0.0,0.0,0.0489014610648155,0.621722519397736,6.4038782119751,0.0,0.0,0.0,0.0841508135199547,0.0,300.0,0.0,2.0,0.0,4.72640943527222,0.0,0.0700673311948776,35.9199523925781,0.0,0.0,3.08568215370178,0.0,0.0,0.0,1278.5595703125,0.0,25.2875881195068,0.0,2.22398972511292,720.0,0.0,0.0,34.9699668884277,0.0,1.3208122253418,0.170103460550308,0.0,0.0,37.2537956237793,0.0,0.793059766292572,0.0,0.0,1452.68029785156,41.8374404907227,0.0,1.35788226127625,0.329867243766785,8.0,0.0,0.24753525853157,1912.169921875,5.24792766571045,0.0,1.08274495601654,1.0,1894.71276855469,0.0,0.0,0.0,0.0,1612.59521484375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.7348792552948,8.05471801757812,2.0,1.0,13.6343536376953,0.0,0.0,0.0,0.26328906416893,1.0,0.0,0.0,0.0,-0.076519750058651,0.0,13.6649255752563,0.0,-0.0471463613212109,0.0,1.03125095367432,0.0,0.0,9.20270824432373,2.16528463363647,2.0,-0.0450176931917667,1.04687249660492,0.0,7.84785556793213,3.54835987091064,1.0,0.0,0.0,1.46475899219513,0.164266422390938,6.12364768981934,0.0,4.65950155258179,0.000437161012087017,0.0,0.0,1.57182514667511,0.0,5.11762857437134,7.0,0.0,0.0,0.0,0.0,0.0,3.84182238578796,0.0,0.0,0.0,15.3900003433228,2.49677777290344
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,6.62993574142456,110.0,1.63741481304169,0.0,1.0,3.34710741043091,0.0,,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.1332454681396,0.0,0.16666667163372,0.0,0.0,0.0,0.0,,14.5595951080322,0.0,0.0,364.079986572266,0.0,0.0,0.0360843911767006,1.22670710086823,7.71070098876953,0.0,0.0,0.0,0.164400517940521,,286.0,0.0,2.0,0.0,6.5242166519165,0.0,0.398520827293396,68.8254623413086,0.0,0.0,5.06316947937012,0.0,,0.0,1835.46459960938,0.0,34.3746070861816,0.0,3.19599485397339,860.0,0.0,0.0,57.7492179870605,0.0,2.09383940696716,0.0907218456268311,,0.0,88.6063537597656,0.0,1.20944762229919,0.0,0.0,2166.58520507812,76.0386962890625,0.0,0.0,0.629848182201385,10.0,,0.427037388086319,3092.42138671875,5.39231729507446,0.0,0.0,1.0,3270.96704101562,0.0,0.0,0.0,0.0,2545.82104492188,0.5,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,40.4599990844727,10.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.805894315242767,0.595275402069092,0.0,0.0,10.9242362976074,0.0,0.0,0.0,0.291775077581406,0.0,0.0,0.0,0.0,-0.0473481863737106,0.0,15.8948230743408,0.0,-0.0542925596237183,0.0,1.98477494716644,0.0,0.0,9.73495864868164,5.35011386871338,6.0,-0.0322443544864655,2.87041640281677,0.0,9.38041877746582,7.32470655441284,0.0,0.0,0.0,3.54094767570496,0.858600735664368,8.32312965393066,0.0,11.3090038299561,-0.0217030700296164,0.0,0.0,4.78059816360474,0.0,5.84993171691895,2.0,0.0,0.0,0.0,0.0,0.0,4.48265647888184,,0.0,0.0,17.3553714752197,2.89143300056458
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,2.00999999046326,0.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.35998797416687,0.0,0.0,0.0,0.0,0.0,0.0,11.7436246871948,0.0,1.16618525981903,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.85309076309204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.926039040088654,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.0,0.0,0.0,0.0,-0.0594613291323185,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,7.40816307067871,52.0,0.25,1.0,4.0,6.12244892120361,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,11.6607990264893,0.0,0.0,685.059997558594,0.0,0.0,0.0,2.19089031219482,9.67852687835693,0.0,0.0,0.0,0.0,0.0,146.0,0.335410207509995,0.0,0.0,9.97224903106689,0.0,0.0,38.5826110839844,0.0,0.0,8.14529705047607,0.0,0.0,0.0,920.453491210938,0.0,34.3139381408691,0.0,7.65718603134155,280.0,0.0,0.0,44.3260612487793,0.0,4.77620124816895,0.0,0.0,0.0,34.389705657959,0.412740916013718,3.56829428672791,0.0,0.0,953.295166015625,35.8325004577637,0.0,3.34758639335632,1.16189503669739,0.0,0.0,0.0,1078.37683105469,4.70043992996216,0.0,0.0,0.0,1023.54962158203,0.0,0.0,0.0,0.0,869.674133300781,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.766610980033875,1.47084140777588,0.0,0.0,0.0,0.0,0.0,6.0,0.324194967746735,0.0,0.0,0.0,0.0,-0.25776344537735,0.0,10.1568546295166,0.0,0.207857683300972,0.0,0.926776707172394,0.0,0.0,6.1819806098938,1.43566012382507,0.0,-0.19646829366684,3.29203581809998,0.176776692271233,4.76776695251465,2.31066012382507,2.0,0.0,0.0,5.67750644683838,0.0,3.0909903049469,0.0,1.73299515247345,0.125257968902588,0.0,0.0,4.92355966567993,0.0,2.38388347625732,0.0,0.0,0.0,0.0,0.0,0.0,1.10355341434479,0.0,0.0,2.0,13.0,0.728553414344788
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,8.39273357391357,114.0,1.94220995903015,0.0,2.0,5.5,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.13085174560547,0.0,1.44224953651428,0.0,1.65458810329437,0.0,0.0,0.0,12.3845481872559,0.0,0.0,863.099975585938,0.0,0.0,0.020833333954215,0.838813781738281,6.41943359375,0.0,0.0,0.0,0.0383675172924995,0.0,309.0,0.0134987309575081,2.0,0.0,4.84636640548706,0.0,0.114049226045609,31.6839733123779,0.0,0.0,2.94912719726562,0.0,0.0,0.0,1184.10607910156,0.00449957698583603,27.7901458740234,0.0,2.04498720169067,1078.0,0.0,0.0,44.4582748413086,0.0,1.43785881996155,0.0555555559694767,0.0,1.0,45.1969032287598,0.814325273036957,0.70361715555191,0.0,0.0,1382.46472167969,52.2169647216797,1.0,3.25857257843018,0.347575187683105,5.0,0.0,0.124002821743488,1943.64770507812,5.52356195449829,0.0,3.91424512863159,0.0,2152.31225585938,0.0,0.0,0.0,0.392068475484848,2137.96752929688,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.869960129261017,1.88988161087036,1.0,1.0,8.5908784866333,0.0,0.0,5.0,0.468742489814758,0.0,0.0,1.15470051765442,0.0,-0.213988929986954,0.0,17.947229385376,0.0,0.039333138614893,0.0,3.13522124290466,0.0,0.0,10.4842882156372,4.830078125,0.0,0.091245673596859,1.25900554656982,0.288675129413605,10.725323677063,6.51092433929443,0.0,0.0,3.0,1.68115901947021,0.851455628871918,6.88235902786255,4.0,10.3406858444214,-0.0441547483205795,0.0,0.0,2.1241626739502,0.144337564706802,5.42603302001953,2.0,0.0,0.0,0.0,0.0,0.0,4.89762687683105,0.0,0.0,0.0,21.043478012085,3.61649513244629
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,2.34375,28.0,0.0,0.0,0.0,2.66666674613953,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,5.28974771499634,0.0,0.0,154.050003051758,0.0,0.0,0.0,0.589073300361633,3.39047694206238,0.0,0.0,0.0,0.0,0.0,34.0,0.0790964961051941,0.0,0.0,2.66997361183167,0.0,0.0,20.6870937347412,0.0,0.0,1.75136542320251,0.0,0.0,0.0,224.317779541016,0.0,20.7647323608398,0.0,0.33557802438736,44.0,0.0,0.0,20.2653427124023,0.0,0.0,0.0,0.0,0.0,8.99843120574951,0.25,0.0,0.0,0.0,218.237945556641,1.0,0.0,0.0,0.0,0.0,0.0,0.0,237.654052734375,3.80735492706299,0.0,0.0,0.0,155.851867675781,0.0,0.0,0.0,0.0,27.5131607055664,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,0.0,0.0,0.0,0.0,87.4300003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.630530416965485,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.311242431402206,0.0,0.0,0.0,0.0,-0.270283311605453,0.0,5.91421365737915,0.0,0.206535488367081,0.0,1.20710682868958,0.0,0.0,3.12132024765015,1.70710682868958,0.0,-0.106848865747452,0.919818520545959,0.25,2.87132024765015,1.0,1.0,0.0,0.0,0.488938212394714,0.0,1.91421353816986,1.0,0.0,0.0149754844605923,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,3.3950617313385,62.0,0.573766946792603,0.0,1.0,2.49307489395142,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.43877744674683,0.129099443554878,0.0,397.059997558594,0.0,0.0,0.0801747217774391,0.310001134872437,3.7983021736145,3.0,0.0,0.288675129413605,0.0710250064730644,0.0,126.0,0.0,0.0,0.25,2.83387994766235,0.20412415266037,0.0,14.1599283218384,0.0,2.82842707633972,1.30667591094971,0.0,0.0,0.0,614.731079101562,0.0,14.6618528366089,0.0,0.831776738166809,201.0,0.0,0.0,18.5722637176514,0.0,0.469137102365494,0.234708055853844,0.0,0.0,14.8280382156372,0.0,0.238987594842911,0.0,0.0,701.56494140625,14.8246688842773,0.0,0.0,0.103508926928043,0.0,0.0,0.339345902204514,809.763977050781,4.58496236801147,0.0,0.0,3.0,699.65869140625,0.0,0.0,0.0,0.0,553.267578125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,2.0,0.0,0.0,,0.0,2.67269611358643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.805978357791901,1.0,0.0,3.0,2.71847081184387,0.0,0.0,0.0,0.274559199810028,0.0,0.0,0.0,0.0,-0.257948398590088,0.0,8.55204200744629,0.0,0.281851977109909,0.0,0.985598564147949,1.0,0.0,5.73718357086182,1.13807117938995,0.0,-0.290753066539764,0.277726292610168,0.0,5.46255350112915,2.17271661758423,0.0,0.0,0.0,0.365296095609665,0.0,3.35105729103088,0.0,2.31975698471069,0.160171255469322,0.0,0.0,0.330557614564896,0.0,3.01319003105164,0.0,0.0,0.0,0.0,0.0,0.0,1.86326289176941,0.0,0.0,0.0,8.59171581268311,1.33633148670197
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,8.22684288024902,82.0,0.836242616176605,,3.0,6.14400005340576,0.0,,,0.833333313465118,0.0,0.0,,0.0,0.0,,,0.0,0.333333343267441,,0.0,0.0,0.0,,0.0,,14.3969869613647,0.0,0.0,850.070007324219,0.0,,0.0277777779847383,2.58399653434753,11.1060810089111,0.0,,0.0,0.0655177310109138,,307.0,0.335410207509995,0.0,0.0,11.2886247634888,0.0,0.0,51.2953643798828,0.0,0.0,9.15103435516357,0.0,,0.0,1418.84057617188,0.0,42.2656745910645,0.0,8.21018314361572,708.0,,0.0,58.8993225097656,,5.11293649673462,0.0833333358168602,,,49.6327514648438,0.16666667163372,4.05038070678711,0.0,0.0,1551.7314453125,46.1238098144531,0.0,2.60468912124634,2.44117069244385,6.0,,0.142258897423744,1910.88977050781,5.16992521286011,,0.478091448545456,0.0,1798.82666015625,,0.0,,0.0,1452.2431640625,0.454545468091965,0.0,,,0.0,0.5,0.0,,0.0,0.0,22.0,2.0,,0.0,,,110.959999084473,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.681429505348206,5.32517290115356,0.0,0.0,5.51069116592407,,,4.0,0.341792225837708,0.0,0.0,0.0,,-0.258440911769867,,13.4328746795654,,0.201358571648598,0.0,1.41957592964172,0.0,,8.59346580505371,2.27692127227783,,-0.194342568516731,3.89029359817505,0.176776692271233,7.32878637313843,3.26561498641968,,,,6.37894535064697,0.0,5.23523759841919,,2.90467572212219,0.0954204350709915,,,5.63368225097656,0.0,4.01741123199463,4.0,,0.0,,,0.0,2.57637596130371,,,,16.0555553436279,1.54124927520752
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,6.01171875,108.0,2.90776705741882,0.0,0.0,2.49343585968018,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.7624530792236,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,11.6245155334473,0.0,0.0,296.059997558594,0.0,0.0,0.168402776122093,0.960834145545959,7.48245429992676,0.0,0.0,0.0,0.346851021051407,0.0,306.0,0.0,2.0,0.200000002980232,6.50081920623779,0.0,0.331546127796173,34.5244216918945,0.0,0.0,5.86903953552246,0.0,0.0,0.0,1881.42578125,0.0,29.6756954193115,0.0,4.54733562469482,724.0,0.0,0.0,47.0190200805664,0.0,3.71890878677368,0.175925925374031,0.0,0.0,65.8111114501953,0.0,2.40251278877258,0.0,0.0,2310.60913085938,53.3403434753418,0.0,0.0,1.52427458763123,10.0,0.0,0.417773127555847,3404.0927734375,5.32192802429199,0.0,0.0,0.0,3657.9609375,0.0,2.0,0.0,0.0,2892.39599609375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.828878462314606,4.19578075408936,0.0,6.0,14.3636169433594,0.0,0.0,0.0,0.486324965953827,0.0,0.0,0.0,0.0,-0.114097781479359,0.0,14.2756567001343,0.0,-0.0961565524339676,0.0,1.26256453990936,0.0,0.0,9.66823387145996,3.89331889152527,0.0,0.0597569458186626,2.72970271110535,0.0,8.4661693572998,6.67327117919922,0.0,0.0,0.0,3.99146032333374,0.508714139461517,7.9914379119873,2.0,10.3786191940308,-0.08978271484375,0.0,0.0,5.61305141448975,0.0,6.77163600921631,4.0,0.0,0.0,0.0,0.0,0.0,5.76115036010742,0.0,0.0,0.0,14.9173555374146,4.09578990936279
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,1.0,20.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.73203825950623,0.0,0.0,4.05000019073486,0.0,0.0,0.0,0.0,0.948683321475983,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,46.0090942382812,0.0,0.0,0.0,0.0,0.0,0.0,15.4143323898315,0.0,33.2377510070801,0.0,0.0,16.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0307598114014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0874357223511,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1127.91345214844,0.0,0.0,0.0,0.0,-902.330749511719,0.0,4.5,0.0,338.374053955078,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.34375,30.0,0.0,,0.0,1.5,0.0,,,0.333333343267441,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,3.83396482467651,0.0,0.0,127.01000213623,0.0,,0.0320750139653683,0.0745356008410454,2.13429045677185,,,0.0,0.0143443830311298,,45.0,0.0,0.0,0.0,1.33554911613464,0.0,0.0,7.77446889877319,0.0,0.0,0.756193578243256,0.0,,0.0,270.770050048828,0.0,7.33209180831909,0.0,0.427994102239609,42.0,,0.0,8.66418361663818,,0.242140486836433,0.102062076330185,,,5.66418409347534,0.0,0.0286887660622597,0.0,0.0,280.435668945312,1.33209192752838,0.0,0.0,0.0,6.0,,0.102062076330185,309.035888671875,3.80735492706299,,0.0,0.0,183.180419921875,,,,0.0,28.9534301757812,0.25,0.0,,,0.0,0.0,0.0,,0.0,0.0,5.0,0.0,,,,,20.2299995422363,1.0,0.0,,,0.0,,,0.0,,,0.456960737705231,6.08364343643188,0.0,0.0,3.04182171821594,,,0.0,0.0549920089542866,,,0.0,,-0.0175801925361156,,5.11288404464722,,-0.00918847601860762,0.0,0.288675129413605,0.0,,3.3938467502594,0.40824830532074,,-0.000699272553902119,0.086066298186779,0.0,2.74318218231201,0.433012694120407,,,,0.0745356008410454,0.0,1.89384686946869,,0.40824830532074,-2.80631793430075e-05,,,0.0573775321245193,0.0,1.30671286582947,5.0,,0.0,,,0.0,0.901047587394714,,,,5.14285707473755,0.20412415266037
-InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,2.01999998092651,0.0,0.0,0.0,0.0,1.20558726787567,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.439155042171478,0.0,0.0,46.6180801391602,0.0,0.0,0.0,0.0,0.0,0.0,73.8623504638672,0.0,7.81886053085327,0.0,0.0,4.0,0.0,0.0,7.75825214385986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.1632652282715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2006053924561,2.58496260643005,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.642983555793762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.11546678841114,0.0,0.0,0.0,0.0,-0.0575265251100063,0.0,2.70710682868958,0.0,-0.000206869022804312,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,11.7438020706177,150.0,2.7624499797821,0.0,2.0,7.82840251922607,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,7.40534687042236,0.0,1.19526600837708,0.0,1.52960360050201,0.0,2.51648926734924,0.0,15.9510536193848,0.0,0.0,1066.11999511719,0.0,0.0,0.0481125228106976,0.782682538032532,8.56147193908691,0.0,0.0,0.0,0.0817336365580559,0.0,737.0,0.0134987309575081,2.0,0.0,5.96944141387939,0.0,0.115710437297821,48.0001564025879,0.0,0.0,3.79345273971558,0.0,0.0,0.0,1492.07922363281,0.00449957698583603,38.6269454956055,0.0,2.41224527359009,2719.0,0.0,0.0,60.7958450317383,0.0,1.51451098918915,0.136082768440247,0.0,0.0,63.0229530334473,0.0,0.757214725017548,0.0,0.0,1724.41589355469,60.5966949462891,0.0,1.14099156856537,0.423099100589752,10.0,0.0,0.276854544878006,2355.9091796875,5.90689039230347,0.0,1.00009059906006,0.0,2448.91479492188,0.0,0.0,0.0,0.0666666701436043,2200.4296875,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,46.0,1.0,0.0,0.0,0.0,0.0,95.9700012207031,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.557071089744568,5.83003234863281,2.0,2.0,17.3613338470459,0.0,0.0,4.0,1.05155885219574,0.0,0.0,1.48112416267395,0.0,-0.558466255664825,0.0,22.4743270874023,0.0,0.0591758377850056,0.0,3.24673223495483,0.0,0.0,14.0230941772461,5.52587032318115,1.0,0.220341101288795,1.33146333694458,0.288675129413605,13.5483522415161,7.19236278533936,3.0,0.0,3.0,1.50493860244751,0.838727176189423,9.75496673583984,4.0,9.98253154754639,-0.616881966590881,0.0,0.0,1.65050780773163,0.144337564706802,7.43822765350342,6.0,0.0,0.0,0.0,0.0,0.0,5.98611402511597,0.0,0.0,0.0,26.2539024353027,3.86503672599792
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,10.222222328186,118.0,1.98469686508179,0.0,1.0,6.68244552612305,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.21892499923706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.4619693756104,0.0,0.0,1473.0400390625,0.0,0.0,0.0846979916095734,0.423495441675186,7.82900428771973,0.0,0.0,0.0,0.0459180399775505,0.0,638.0,0.0,0.0,0.0,5.29396677017212,0.0,0.0,26.6833953857422,0.0,0.0,3.24703359603882,0.0,0.0,0.0,1299.77062988281,0.0,28.3249225616455,0.0,2.09905982017517,1693.0,0.0,0.0,37.2067565917969,0.0,1.38088130950928,0.287457466125488,0.0,0.0,34.0956687927246,0.0,0.580627024173737,0.0,0.0,1444.0517578125,27.3249225616455,0.0,2.22053337097168,0.335092395544052,15.0,0.0,0.262188702821732,1817.96533203125,5.58496236801147,0.0,1.32820665836334,1.0,1673.28503417969,0.0,0.0,0.0,0.0,1398.55725097656,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,0.0,0.0,30.0,1.0,0.0,0.0,0.0,0.0,40.5800018310547,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.719386041164398,16.9528312683105,2.0,0.0,15.897159576416,0.0,0.0,2.0,0.483245104551315,1.0,0.0,0.0,0.0,-0.255950272083282,0.0,16.614673614502,0.0,-0.0325442887842655,0.0,1.10517168045044,1.0,0.0,11.7928266525269,2.02338242530823,0.0,0.085862934589386,0.594517946243286,0.0,10.0487499237061,2.94320964813232,3.0,0.0,0.0,0.725646257400513,0.0,7.88589954376221,0.0,3.75519585609436,-0.147970616817474,0.0,0.0,0.755476355552673,0.0,6.28005695343018,13.0,0.0,0.0,0.0,0.0,0.0,5.14185523986816,0.0,0.0,0.0,18.7810649871826,2.82764840126038
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,10.7799997329712,108.0,1.6691118478775,0.0,4.0,6.42804956436157,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.200000002980232,0.0,0.0,0.0,1.26491105556488,0.0,13.1575727462769,0.0,0.0,1430.0400390625,0.0,0.0,0.0598527938127518,0.34552201628685,7.69254112243652,0.0,0.0,0.0,0.050458237528801,0.0,492.0,0.0,3.0,0.0,5.09678745269775,0.0,0.0448895953595638,26.0978755950928,0.0,0.0,3.31069374084473,0.0,0.0,0.0,1245.00085449219,0.0,25.9925518035889,0.0,2.02693772315979,1340.0,0.0,0.0,33.5414886474609,0.0,1.26641654968262,0.185395404696465,0.0,0.0,35.317195892334,0.0,0.595686554908752,0.0,0.0,1384.1923828125,34.645565032959,0.0,1.88038718700409,0.328884333372116,9.0,0.0,0.168393835425377,1746.57409667969,5.52356195449829,0.0,0.70085734128952,2.0,1744.67468261719,0.0,0.0,0.0,0.0,1535.60217285156,0.5,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,31.0,1.0,0.0,0.0,0.0,0.0,52.5999984741211,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.907110452651978,16.0009994506836,2.0,2.0,16.7202339172363,0.0,0.0,3.0,0.550307333469391,0.0,0.0,0.0,0.0,-0.373200178146362,0.0,16.4933528900146,0.0,0.20719438791275,0.0,0.947694182395935,0.0,0.0,11.2195453643799,2.37849545478821,0.0,-0.0427294597029686,0.689586639404297,0.0,9.14390182495117,3.67015910148621,2.0,0.0,0.0,0.850783288478851,0.248005643486977,7.35468292236328,2.0,5.07293701171875,-0.318189740180969,0.0,0.0,0.878518044948578,0.0,5.72011423110962,9.0,0.0,0.0,0.0,0.0,0.0,4.47736597061157,0.0,0.0,0.0,19.3263893127441,2.55774283409119
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.11111116409302,34.0,0.144337564706802,,1.0,1.79999995231628,0.0,,,0.666666686534882,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,5.09385824203491,0.0,0.0,268.0,0.0,,0.0320750139653683,0.117851130664349,2.97134375572205,,,0.0,0.0226804614067078,,60.0,0.0,1.0,0.0,1.83915197849274,0.0,0.0,8.0,0.0,0.0,1.25107300281525,0.0,,0.0,380.579162597656,0.0,8.0,0.0,0.713712811470032,64.0,,0.0,9.0,,0.407100260257721,0.102062076330185,,,7.0,0.0,0.123928338289261,0.0,0.0,395.764465332031,3.0,0.0,2.00414514541626,0.0453609228134155,5.0,,0.0721687823534012,444.308013916016,4.0,,0.5,1.0,321.839263916016,,,,0.0,118.681030273438,0.400000005960464,,,,0.0,0.0,0.0,,0.0,0.0,7.0,1.0,,,,,0.0,1.0,0.0,,,0.0,,,0.0,,,0.843566119670868,7.73231601715088,0.0,0.0,3.96540641784668,,,1.0,0.00121357454918325,,,0.0,,-0.000279268540907651,,5.81999111175537,,-0.000278649618849158,0.0,0.20412415266037,0.0,,3.9318516254425,0.492799282073975,,-4.63812102680095e-05,0.253933906555176,0.0,2.91228413581848,0.594861328601837,,,,0.253933906555176,0.0,2.30209517478943,,0.492799282073975,-2.44767352342024e-06,,,0.169289261102676,0.0,1.59538793563843,5.0,,0.0,,,,1.10517168045044,,,,6.125,0.348461717367172
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,9.474609375,112.0,1.81424129009247,0.0,8.0,6.09418296813965,0.0,0.0,3.0,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.89726161956787,0.0,0.92028933763504,0.0,0.0,0.0,0.970983564853668,0.0,13.6243925094604,0.0,0.0,1994.05004882812,0.0,0.0,0.020833333954215,0.64108020067215,8.40971183776855,0.0,0.0,0.0,0.0437819585204124,0.0,392.0,0.0,2.0,0.0,6.39900779724121,0.0,0.052069615572691,26.8723449707031,0.0,0.0,4.32777738571167,0.0,0.0,0.0,1420.81787109375,0.0,25.9925518035889,0.0,3.05996179580688,1150.0,0.0,0.0,36.0953903198242,0.0,1.96998369693756,0.0555555559694767,0.0,0.0,39.317195892334,0.0,1.34899568557739,0.0,0.0,1595.26159667969,45.3047866821289,0.0,1.95609426498413,0.786048769950867,4.0,0.0,0.182469829916954,2066.02978515625,5.52356195449829,0.0,1.86484360694885,10.0,2217.919921875,0.0,0.0,0.0,0.0,2230.19287109375,0.300000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.753469526767731,12.6762380599976,1.0,1.0,19.0980911254883,0.0,0.0,1.0,0.460017919540405,0.0,0.0,0.0,0.0,-0.217294499278069,0.0,16.8196258544922,0.0,0.0593535155057907,0.0,1.61520767211914,2.0,0.0,10.9692344665527,2.87188720703125,0.0,-0.117039069533348,1.04144847393036,0.0,9.8835334777832,5.10298681259155,1.0,0.0,0.0,1.39559316635132,0.212690398097038,7.27757406234741,1.0,6.22625827789307,0.107999637722969,0.0,0.0,1.48693943023682,0.0,6.30724716186523,2.0,0.0,0.0,0.0,0.0,0.0,4.09960126876831,0.0,0.0,0.0,19.3263893127441,3.33329963684082
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,8.74089527130127,108.0,1.20028328895569,0.0,0.0,5.86419773101807,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.27389073371887,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.9604425430298,0.0,0.0,1654.03002929688,0.0,0.0,0.0481125228106976,0.900179088115692,7.40329027175903,0.0,0.0,0.0,0.117741622030735,0.0,493.0,0.0,4.0,0.0,5.73448991775513,0.0,0.0745356008410454,23.079963684082,0.0,0.0,3.46250462532043,0.0,0.0,0.0,1387.87707519531,0.0,24.1632976531982,0.0,2.23682713508606,1261.0,0.0,0.0,32.3847160339355,0.0,1.2901850938797,0.136082768440247,0.0,1.0,31.9942226409912,1.29685282707214,0.725323855876923,0.0,0.0,1542.56420898438,24.3570995330811,0.0,7.77146196365356,0.209164381027222,8.0,0.0,0.368390560150146,2000.84338378906,5.45943164825439,0.0,6.40648508071899,0.0,1882.27136230469,0.0,0.0,0.0,0.0,1428.86767578125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,5.0,0.0,0.0,0.0,0.0,27.9599990844727,6.0,0.25,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.687974810600281,6.14065170288086,0.0,0.0,12.7102041244507,0.0,0.0,4.0,0.221172869205475,0.0,0.0,0.0,0.0,-0.186606049537659,0.0,16.1125202178955,0.0,0.165028631687164,0.0,1.67076325416565,0.0,0.0,10.4523973464966,3.12910223007202,0.0,-0.158543229103088,1.28525996208191,0.0,9.57104778289795,4.07780075073242,0.0,0.0,0.0,1.47128522396088,0.235702261328697,7.27881050109863,0.0,5.09798383712769,0.112170286476612,0.0,0.0,1.49078774452209,0.0,5.45541572570801,6.0,0.0,0.0,0.0,0.0,0.0,4.05596828460693,0.0,0.0,0.0,18.3402652740479,2.72839641571045
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,9.46745586395264,132.0,2.49416971206665,0.0,2.0,5.09342575073242,0.5,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0921936035156,0.0,0.111111111938953,0.0,0.0,0.0,0.471404522657394,0.0,15.3218173980713,0.0,0.0,1199.10998535156,0.0288675129413605,0.0,0.0925863832235336,1.00164437294006,8.43720054626465,1.0,0.0,0.0,0.147609978914261,0.0,526.0,0.0,1.0,0.0,6.36074876785278,0.0,0.207344710826874,49.3350105285645,0.0,0.0,4.33819580078125,0.0,0.0,0.0785674229264259,1594.91943359375,0.0,35.3342971801758,0.0,2.88491129875183,1687.0,0.0,0.0,55.9228210449219,0.0,1.86367797851562,0.303412228822708,0.0,2.0,64.8817825317383,0.0833333358168602,0.987795829772949,0.0,0.0,1875.72497558594,67.1819458007812,0.0,1.50225532054901,0.587563931941986,5.0,0.0,0.617656052112579,2650.70825195312,5.70043992996216,0.0,3.23540425300598,2.0,2735.28344726562,0.0,0.0,0.0,0.0,2494.30322265625,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.744076907634735,1.57780849933624,1.0,2.0,11.0652961730957,0.0,0.0,4.0,0.886712074279785,0.0,0.0,0.0,0.0,-0.559253811836243,0.0,19.5934944152832,0.0,0.29700893163681,0.0,2.25423812866211,3.0,0.0,12.1668100357056,5.29610776901245,2.0,-0.28104293346405,1.94238328933716,0.0,11.386176109314,8.33028793334961,1.0,0.0,3.0,2.34762477874756,0.768694400787354,9.14730930328369,2.0,11.1513414382935,0.130621001124382,0.0,0.0,2.77377724647522,0.0,7.57652282714844,2.0,0.0,0.0,0.0,0.0,0.0,5.15545129776001,0.0,0.0,0.0,22.2908096313477,3.44541645050049
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,11.9234399795532,158.0,2.68826079368591,0.0,1.0,8.06584358215332,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.62200021743774,0.0,0.0,0.0,1.00445079803467,0.0,0.543690204620361,0.0,18.7400798797607,0.0,0.0,3166.07006835938,0.0430331490933895,0.0,0.188332498073578,1.89100027084351,10.412296295166,1.0,0.0,0.0,0.204523503780365,0.0,924.0,0.20412415266037,2.0,0.0,8.65423011779785,0.0,0.12015949934721,35.1778411865234,2.0,0.0,4.82290697097778,0.0,0.0,0.0785674229264259,1874.20678710938,0.0,36.5707473754883,0.0,3.28390169143677,3340.0,0.0,0.0,51.9783363342285,0.0,2.03958749771118,0.453641355037689,0.0,1.0,49.0339584350586,1.42173683643341,0.955175757408142,0.0,0.0,2135.89038085938,46.5877494812012,0.0,6.40968894958496,0.522760212421417,10.0,0.0,0.590638935565948,2886.197265625,5.95419645309448,0.0,5.37931966781616,1.0,2660.28442382812,0.0,0.0,0.0,1.76585781574249,2360.06176757812,0.5,0.0,0.0,0.0,0.0,0.400594353675842,0.0,0.0,1.0,0.0,43.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.25,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.975184500217438,11.0891923904419,2.0,1.0,16.3088397979736,0.0,0.0,6.0,0.625993251800537,0.0,0.0,1.23731684684753,0.0,-0.283996939659119,0.0,22.4325103759766,0.0,-0.0151806613430381,0.0,3.11484742164612,3.0,0.0,14.7261657714844,4.28997325897217,0.0,-0.102268852293491,1.81360375881195,0.353553384542465,14.0650482177734,6.93486785888672,3.0,0.0,0.0,2.34572005271912,0.365856766700745,10.1158876419067,1.0,8.57505989074707,0.0556135140359402,0.0,0.0,2.44044899940491,0.0,8.48501682281494,9.0,0.0,0.0,0.0,0.0,0.0,6.22382640838623,0.0,0.0,0.0,25.6198348999023,3.89522290229797
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,6.40582704544067,102.0,1.35135185718536,0.0,0.0,4.76470565795898,0.0,0.0,1.0,0.800000011920929,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.595275402069092,0.0,1.04397451877594,0.0,0.0,0.0,11.3666276931763,0.0,0.0,709.090026855469,0.0,0.0,0.020833333954215,1.05971682071686,6.21756982803345,1.0,0.0,0.0,0.0614002831280231,0.0,280.0,0.0595393516123295,2.0,0.0,5.10458946228027,0.0,0.185758993029594,33.6772689819336,0.0,0.0,2.9913158416748,0.0,0.0,0.0,1220.27478027344,0.0289427321404219,31.4720516204834,0.0,1.79952001571655,804.0,0.0,0.0,51.273250579834,0.0,1.24403214454651,0.0555555559694767,0.0,0.0,45.5094223022461,0.577757060527802,0.64859277009964,0.0,0.0,1399.18811035156,34.4396209716797,0.0,2.00414514541626,0.346795320510864,4.0,0.0,0.189678534865379,1991.07641601562,5.32192802429199,0.0,5.36573028564453,0.0,1965.10925292969,0.0,0.0,0.0,0.458566069602966,1605.30102539062,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,3.0,0.0,0.0,0.0,0.0,87.1399993896484,4.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.691609859466553,0.333333343267441,1.0,1.0,5.9111213684082,0.0,0.0,3.0,0.669961452484131,0.0,0.0,0.447213590145111,0.0,-0.306460589170456,0.0,15.7151784896851,0.0,-0.213711097836494,0.0,3.42009282112122,0.0,0.0,8.93735885620117,6.36481714248657,0.0,0.20729586482048,1.5284651517868,0.426776707172394,9.91368865966797,5.76384973526001,0.0,0.0,3.0,1.51105725765228,2.04636240005493,6.53552770614624,2.0,7.62014389038086,0.0475256852805614,0.0,0.0,1.87703907489777,1.13388347625732,4.00502729415894,2.0,0.0,0.0,0.0,0.0,0.0,3.41095876693726,0.0,0.0,0.0,18.0499992370605,2.04468035697937
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,2.34375,28.0,0.0,0.0,1.0,2.66666674613953,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.73167085647583,0.0,0.0,214.009994506836,0.0,0.0,0.0,0.525750935077667,2.32294201850891,0.0,0.0,0.0,0.0,0.0,34.0,0.079056940972805,0.0,0.0,1.77174508571625,0.0,0.0,7.77446889877319,1.0,0.0,0.999393343925476,0.0,0.0,0.0,256.9697265625,0.0,6.33209180831909,0.0,0.102062076330185,44.0,0.0,0.0,8.99627590179443,0.0,0.0,0.0,0.0,0.0,6.66418409347534,0.908560276031494,0.0,1.0,1.0,253.423736572266,1.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,292.965393066406,3.80735492706299,0.0,0.0,1.0,174.417388916016,0.0,0.0,0.0,1.88988161087036,24.9295864105225,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,2.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.768234312534332,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0844352319836617,0.0,0.0,2.0,0.0,-0.0301410686224699,0.0,5.91421365737915,0.0,-0.0126671520993114,0.0,1.20710682868958,0.0,0.0,3.12132024765015,1.70710682868958,0.0,0.000635935924947262,0.626202881336212,0.25,2.87132024765015,1.0,0.0,0.0,0.0,0.272406101226807,0.0,1.91421353816986,0.0,0.0,-4.53322791145183e-05,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,4.24489784240723,70.0,0.874857902526855,0.0,0.0,2.53439998626709,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.5,0.0,0.0,0.0,9.81225776672363,0.0,0.0,842.059997558594,0.0,0.0,0.0186339002102613,1.72354829311371,5.78068113327026,2.0,0.0,0.0,0.0505042672157288,0.0,144.0,0.288675129413605,0.0,0.0,5.33920860290527,0.0,0.292894273996353,22.3421745300293,0.0,0.577350258827209,2.98600840568542,0.0,0.0,0.0,1007.70196533203,0.0721687823534012,19.0563793182373,1.0,1.82686865329742,284.0,0.0,1.0,27.6357707977295,0.0,1.01926302909851,0.0555555559694767,0.0,1.0,31.883472442627,1.60356748104095,0.72777646780014,0.0,0.0,1140.0166015625,25.6315822601318,0.0,0.0,0.466049015522003,0.0,0.0,0.17817260324955,1578.50500488281,4.80735492706299,0.0,3.77047395706177,1.0,1519.49462890625,0.0,0.0,0.0,2.55577230453491,1103.51623535156,0.428571432828903,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,22.0,4.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.584425568580627,0.0,1.0,1.0,0.0,0.0,0.0,3.0,0.268598765134811,0.0,0.0,0.0,0.0,-0.130628883838654,0.0,10.930721282959,0.0,-0.0144954202696681,0.0,2.03544330596924,2.0,0.0,6.37522745132446,3.39415693283081,0.0,-0.0335677973926067,1.90344846248627,0.288675129413605,6.43642997741699,5.17769384384155,0.0,0.0,0.0,2.20140957832336,0.628930926322937,4.69280290603638,1.0,6.40128183364868,0.0521466694772243,0.0,0.0,2.22962236404419,0.117851130664349,3.51274609565735,0.0,0.0,0.0,0.0,0.0,0.0,2.06527900695801,0.0,0.0,1.0,12.0714282989502,1.25112187862396
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,6.48148155212402,120.0,2.80223941802979,0.0,0.0,3.16534781455994,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.1241436004639,0.0,2.4663667678833,0.0,0.0,0.0,1.41714465618134,0.0,11.0940160751343,0.0,0.0,834.070007324219,0.0,0.0,0.0618999414145947,0.687337934970856,6.34999465942383,0.0,0.0,0.0,0.11434417963028,0.0,368.0,0.0,0.0,0.0,4.93372344970703,0.0,0.115376368165016,27.4212837219238,2.0,0.0,3.44985365867615,0.0,0.0,0.0,1322.07177734375,0.0,26.6567363739014,0.0,2.38159418106079,986.0,0.0,0.0,41.3134727478027,0.0,1.62139940261841,0.168957859277725,0.0,0.0,48.6331558227539,0.0,0.926616668701172,0.0,0.0,1593.6826171875,44.1858177185059,0.0,0.0,0.529114484786987,1.0,0.0,0.533011436462402,2329.41552734375,5.45943164825439,0.0,0.0,12.0,2463.5390625,0.0,0.0,0.0,0.0,2039.6943359375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.0,0.0,0.0,0.0,0.0,0.0,127.449996948242,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,2.60102272033691,0.0,1.0,15.9185342788696,0.0,0.0,0.0,0.730861186981201,0.0,0.0,0.0,0.0,-0.126953318715096,0.0,16.0161437988281,0.0,-0.251307457685471,0.0,1.96120929718018,2.0,0.0,10.3799180984497,4.74640226364136,0.0,-0.146527543663979,1.31305491924286,0.0,10.0367803573608,7.5570855140686,1.0,0.0,0.0,1.70420050621033,0.62265956401825,8.61163425445557,1.0,11.1309700012207,0.230812728404999,0.0,0.0,2.05662989616394,0.0,7.13195848464966,5.0,0.0,0.0,0.0,0.0,0.0,5.547278881073,0.0,0.0,0.0,16.84375,4.11344289779663
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,5.55765581130981,78.0,0.786863386631012,0.0,0.0,3.25,0.25,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.45069169998169,0.0,2.07621812820435,0.0,0.0,0.0,0.0,0.0,8.12933444976807,0.0,0.0,289.079986572266,0.0,0.0,0.020833333954215,0.46669140458107,4.05581760406494,0.0,0.0,0.0,0.0498838983476162,0.0,158.0,0.0,2.0,0.0,3.00028252601624,0.0,0.107677571475506,20.9523086547852,0.0,0.0,2.02767515182495,0.0,0.0,0.0,737.714416503906,0.0,19.0445117950439,0.400000005960464,1.22511601448059,408.0,0.0,0.0,27.5937900543213,0.0,0.715298771858215,0.0555555559694767,0.0,0.0,29.4842166900635,0.0,0.334464758634567,0.0,0.0,857.123779296875,28.8404808044434,0.0,0.666666686534882,0.112344652414322,4.0,0.0,0.151780605316162,1187.60485839844,5.0,0.0,2.30526971817017,0.0,1204.37585449219,0.0,0.0,0.0,0.0,920.047607421875,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,1.0,0.0,1.0,0.0,0.0,112.360000610352,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.611343741416931,0.5,1.0,1.0,5.67623996734619,0.0,0.0,1.0,0.214048847556114,0.0,0.0,0.0,0.0,-0.0482692793011665,0.0,12.4556655883789,0.0,0.0228537023067474,0.0,1.63128232955933,0.0,0.0,7.34111166000366,3.47864675521851,0.0,0.0647455826401711,0.9360431432724,0.0,7.15036106109619,4.55761384963989,0.0,0.0,0.0,1.07178688049316,0.595967054367065,5.15594100952148,4.0,6.33161878585815,-0.147315219044685,0.0,0.0,1.15734958648682,0.0,3.84511208534241,2.0,0.0,0.0,0.0,0.0,0.0,2.87405204772949,0.0,0.0,0.0,14.0625,2.1725332736969
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,7.30246925354004,64.0,0.34552201628685,0.0,3.0,6.22222232818604,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.5,0.0,12.2131633758545,0.0,0.0,1159.05004882812,0.0,0.0,0.0,2.09599328041077,7.98739242553711,0.0,0.0,0.0,0.0,0.0,164.0,0.16778901219368,0.0,0.0,7.9396915435791,0.0,0.0,34.4548568725586,0.0,0.0,6.1216926574707,0.0,0.0,0.0,1027.95495605469,0.0,34.3120613098145,0.0,5.14186000823975,386.0,0.0,0.0,46.8755722045898,0.0,3.25746941566467,0.0,0.0,0.0,37.5733680725098,1.74896919727325,2.11401557922363,0.0,0.0,1107.3515625,36.1652183532715,0.0,4.15736055374146,1.00390303134918,0.0,0.0,0.0,1335.33129882812,4.90689039230347,0.0,3.19577169418335,4.0,1297.45678710938,0.0,0.0,0.0,0.0,1253.4677734375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,5.0,0.0,0.0,0.0,0.0,86.7099990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.716332018375397,0.56462162733078,0.0,0.0,2.21041893959045,0.0,0.0,6.0,0.284359306097031,0.0,0.0,0.0,0.0,-0.241308927536011,0.0,11.8973407745361,0.0,0.20266580581665,0.0,1.50412690639496,2.0,0.0,6.9696741104126,2.12605309486389,0.0,-0.0988234579563141,3.26287221908569,0.176776692271233,5.99574851989746,3.61805701255798,1.0,0.0,0.0,5.44970560073853,0.0,3.92992234230042,1.0,3.96677088737488,-0.0204157624393702,0.0,0.0,6.20048666000366,0.0,2.86220788955688,0.0,0.0,0.0,0.0,0.0,0.0,1.53402709960938,0.0,0.0,2.0,15.0,0.853501558303833
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,7.48611116409302,122.0,2.82216215133667,0.0,0.0,4.34567880630493,0.0,0.0,2.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.63006162643433,0.0,1.5,0.0,0.0,0.0,0.0,0.0,12.245964050293,0.0,0.0,863.070007324219,0.0,0.0,0.0769646093249321,0.790209114551544,7.45955228805542,0.0,0.0,0.0,0.103810988366604,0.0,453.0,0.0323152802884579,2.0,0.0,5.62574052810669,0.0,0.131484463810921,32.9456062316895,0.0,0.0,3.73855066299438,2.0,0.0,0.0,1611.57250976562,0.0107717597857118,35.3634338378906,0.0,2.43786215782166,1236.0,0.0,0.0,44.3205490112305,0.0,1.69425964355469,0.225659012794495,0.0,0.0,44.0454406738281,0.0,0.939475119113922,0.0,0.0,1881.17858886719,38.0454406738281,0.0,0.0,0.576150417327881,14.0,0.0,0.366992384195328,2662.93310546875,5.52356195449829,0.0,0.0,0.0,2637.3544921875,0.0,0.0,0.0,0.0,2147.30981445312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,107.699996948242,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.821185827255249,10.8801965713501,0.0,0.0,17.2312812805176,0.0,0.0,0.0,0.330427646636963,0.0,0.0,0.0,0.0,-0.121894910931587,0.0,16.4493827819824,0.0,-0.0595823004841805,0.0,2.38902163505554,0.0,0.0,10.9485082626343,4.14052724838257,0.0,-0.00379008566960692,1.33779466152191,0.288675129413605,10.5998106002808,5.68380975723267,0.0,0.0,0.0,1.52228581905365,0.652834713459015,8.17261028289795,2.0,7.66769027709961,0.0678284093737602,0.0,0.0,1.74407553672791,0.144337564706802,6.48517751693726,10.0,0.0,0.0,0.0,0.0,0.0,5.40375137329102,0.0,0.0,0.0,17.8111991882324,3.66796112060547
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,5.61224508285522,50.0,0.144337564706802,1.0,1.0,4.59183692932129,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.400000005960464,0.0,9.70916080474854,0.0,0.0,397.070007324219,0.0,0.0,0.0,2.26160097122192,7.31228303909302,0.0,0.0,0.0,0.0,0.0,120.0,0.335410207509995,0.0,0.0,8.24953651428223,0.0,0.0,32.5893135070801,0.0,0.0,6.72856330871582,0.0,0.0,0.0,666.173950195312,0.0,30.6388301849365,0.0,3.07140851020813,218.0,0.0,0.0,38.5858688354492,0.0,1.79480946063995,0.0,0.0,0.0,30.2580890655518,0.516459047794342,0.954594135284424,0.0,0.0,704.431762695312,17.4464111328125,0.0,0.825481832027435,0.212132036685944,0.0,0.0,0.0,833.663330078125,4.58496236801147,0.0,0.814325273036957,0.0,724.608337402344,0.0,0.0,0.0,0.0,475.894866943359,0.428571432828903,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,118.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.737047791481018,0.0,1.0,1.0,1.0,0.0,0.0,1.0,0.478371769189835,0.0,0.0,0.0,0.0,-0.358653157949448,0.0,9.61288452148438,0.0,0.239044800400734,0.0,1.215451836586,0.0,0.0,5.57582759857178,2.32490611076355,0.0,-0.154271006584167,4.25147008895874,0.176776692271233,4.5698618888855,2.09136271476746,2.0,0.0,0.0,3.88547134399414,0.0,3.64472055435181,0.0,1.24075376987457,-0.135061085224152,0.0,0.0,1.85276019573212,0.0,1.40253889560699,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,1.0,12.0,0.594861328601837
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.63265311717987,26.0,0.0,0.0,2.0,0.979591846466064,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.20306777954102,0.0,0.0,114.029998779297,0.0559016987681389,0.0,0.0750000029802322,0.150000005960464,2.31420826911926,1.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.55571103096008,0.0,0.0,12.847728729248,0.0,0.0,0.956023514270782,0.0,0.0,0.144337564706802,306.804779052734,0.0,8.33452606201172,0.0,0.597213566303253,26.0,0.0,0.0,11.9192867279053,0.0,0.150000005960464,0.144337564706802,0.0,0.0,5.33957052230835,0.0,0.0,0.0,0.0,315.960357666016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,352.726928710938,3.58496260643005,0.0,0.0,0.0,90.0037307739258,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,63.189998626709,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.734724938869476,1.0,0.0,1.0,1.0,0.0,0.0,2.0,0.155081227421761,0.0,0.0,0.0,0.0,-0.111370421946049,0.0,4.40577745437622,0.0,0.0383092723786831,0.0,0.288675129413605,0.0,0.0,2.8938467502594,0.40824830532074,0.0,-0.00447946460917592,0.212132036685944,0.0,2.38962864875793,0.433012694120407,0.0,0.0,0.0,0.224999994039536,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,4.16666650772095,0.0
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,7.30246925354004,66.0,0.652908384799957,0.0,2.0,6.22222232818604,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.37831497192383,0.0,0.0,690.049987792969,0.0,0.0,0.0320750139653683,0.252519905567169,4.65646553039551,2.0,0.0,0.0,0.0226804614067078,0.0,235.0,0.0,1.0,0.944940805435181,3.07605028152466,0.0,0.0,16.7999401092529,0.0,2.38110160827637,1.8179452419281,0.0,0.0,0.0,780.186218261719,0.0,16.1632976531982,0.0,1.15537774562836,450.0,0.0,0.0,20.3261127471924,0.0,0.664107263088226,0.102062076330185,0.0,0.0,16.1632976531982,0.0,0.312156647443771,0.0,0.0,824.640808105469,15.1046934127808,0.0,0.0,0.160451516509056,5.0,0.0,0.0721687823534012,956.5380859375,4.90689039230347,0.0,0.0,1.0,815.356872558594,0.0,0.0,0.0,0.0,658.674743652344,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,2.0,0.0,0.0,97.7799987792969,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.800018429756165,9.56307411193848,0.0,2.0,5.81609010696411,0.0,0.0,1.0,0.183363944292068,0.0,0.0,0.0,0.0,-0.162602126598358,0.0,11.0960121154785,0.0,0.137566208839417,0.0,0.901047587394714,0.0,0.0,7.18154048919678,1.03950572013855,0.0,-0.115240670740604,0.330944657325745,0.0,6.1696605682373,1.61026334762573,0.0,0.0,0.0,0.378841519355774,0.0,3.90781426429749,0.0,1.32316255569458,0.06144829839468,0.0,0.0,0.292058408260345,0.0,3.15339183807373,5.0,0.0,0.0,0.0,0.0,0.0,1.91163158416748,0.0,0.0,0.0,13.0666666030884,1.05016076564789
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,18.3673477172852,106.0,1.09640455245972,0.0,14.0,15.7526750564575,0.0,0.0,0.0,0.899999976158142,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06664621829987,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,17.6871891021729,0.0,0.0,3839.0400390625,0.0,0.0,0.0,0.526099443435669,10.8788709640503,0.0,0.0,0.0,0.0,0.0,720.0,0.0,0.0,0.0,7.40613651275635,0.0,0.0,29.0978755950928,2.0,0.0,5.05840015411377,0.0,0.0,0.0,1303.87524414062,0.0,26.9925518035889,0.0,2.90082335472107,2351.0,0.0,0.0,31.5414905548096,0.0,1.89997231960297,0.0,0.0,0.0,32.3209190368652,0.500584125518799,1.04085147380829,0.0,0.0,1337.68701171875,31.3209190368652,0.0,8.03979301452637,0.427991777658463,0.0,0.0,0.0,1472.62731933594,5.70043992996216,0.0,2.24943399429321,12.0,1475.82543945312,0.0,0.0,0.0,0.0,1392.97229003906,0.473684221506119,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,29.0,4.0,0.0,0.0,0.0,0.0,52.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.894692957401276,16.182544708252,2.0,2.0,12.4563493728638,0.0,0.0,6.0,0.536209285259247,0.0,0.0,0.0,0.0,-0.334569275379181,0.0,19.6231098175049,0.0,0.124197535216808,0.0,0.985598564147949,2.0,0.0,12.5656108856201,1.80209517478943,0.0,-0.0349373295903206,1.03025674819946,0.0,9.48250579833984,1.96531772613525,2.0,0.0,0.0,1.02661406993866,0.0,6.8658275604248,2.0,2.02986979484558,0.0354279801249504,0.0,0.0,0.912182211875916,0.0,4.40548419952393,0.0,0.0,0.0,0.0,0.0,0.0,3.22417974472046,0.0,0.0,0.0,26.0,2.0799458026886
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,4.24489784240723,70.0,0.42459636926651,0.0,0.0,2.02040815353394,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.12546539306641,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.93317699432373,0.0,0.0,14.0799999237061,0.0,0.0,0.015625,0.801852881908417,4.92348861694336,0.0,0.0,0.0,0.0955731347203255,0.0,128.0,0.0,0.0,0.0,4.0654501914978,0.0,0.394132077693939,54.4726943969727,0.0,0.0,3.62600493431091,0.0,0.0,0.0,1083.04675292969,0.0,25.0318050384521,0.0,2.02002215385437,268.0,0.0,0.0,42.2883987426758,0.0,1.01001107692719,0.0370370373129845,0.0,0.0,81.9136734008789,0.0,0.458130538463593,0.0,0.0,1269.25231933594,78.7167434692383,0.0,0.0,0.13349212706089,6.0,0.0,0.206568524241447,1798.45141601562,4.80735492706299,0.0,0.0,0.0,1833.33618164062,0.0,0.0,0.0,0.0,1116.6455078125,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.488642752170563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.229722589254379,0.0,0.0,0.0,0.0,0.0272514652460814,0.0,11.0414514541626,0.0,-0.0752719342708588,0.0,1.4066948890686,0.0,0.0,6.37478542327881,3.83057880401611,5.0,-0.122439339756966,2.38675689697266,0.0,6.11695098876953,6.0276346206665,0.0,0.0,0.0,3.18857359886169,0.683855593204498,5.3014235496521,2.0,8.44773578643799,-0.0322349928319454,0.0,0.0,4.06783056259155,0.0,3.83057880401611,0.0,0.0,0.0,0.0,0.0,0.0,2.21158576011658,0.0,0.0,0.0,12.0714282989502,1.1485595703125
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,7.51300716400146,108.0,2.48748064041138,0.0,0.0,4.26035499572754,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70796251296997,0.0,0.0,0.0,0.0,0.0,0.5,0.0,12.2235727310181,0.0,0.0,1024.06005859375,0.0360843911767006,0.0,0.113935373723507,0.657960414886475,7.26859760284424,2.0,0.0,0.0,0.153978303074837,0.0,442.0,0.0,0.0,0.0,5.57644748687744,0.0,0.020833333954215,29.7566547393799,0.0,0.0,3.97399973869324,0.0,0.0,0.0962250456213951,1506.81665039062,0.0,28.3329582214355,0.0,2.89336085319519,1035.0,0.0,0.0,41.305248260498,0.0,2.03223919868469,0.374227613210678,0.0,0.0,37.171085357666,0.0,1.24576437473297,0.0,0.0,1748.44152832031,32.3316383361816,0.0,0.811975300312042,0.816305100917816,12.0,0.0,0.487523853778839,2365.98657226562,5.39231729507446,0.0,1.12478840351105,0.0,2143.92236328125,0.0,0.0,0.0,0.0,1800.95959472656,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.831657648086548,9.22886180877686,0.0,1.0,12.3759098052979,0.0,0.0,0.0,0.412265479564667,0.0,0.0,0.0,0.0,-0.400818735361099,0.0,14.6564893722534,0.0,0.360644429922104,0.0,1.23438096046448,1.0,0.0,10.2415151596069,2.47339200973511,0.0,-0.303841650485992,1.13754570484161,0.0,9.02552795410156,3.8482882976532,1.0,0.0,0.0,1.55003809928894,0.0833333358168602,7.34465789794922,0.0,4.91855812072754,0.231905117630959,0.0,0.0,1.71054637432098,0.0,6.01191520690918,8.0,0.0,0.0,0.0,0.0,0.0,4.795569896698,0.0,0.0,1.0,15.8790168762207,3.18878483772278
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,4.03292179107666,88.0,0.905484139919281,0.0,2.0,3.02972650527954,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,1.5,0.0,0.0,0.0,2.02581882476807,0.0,0.0,0.0,11.7239799499512,0.174230858683586,0.0,336.059997558594,0.0,0.0,0.239314198493958,2.92533493041992,6.37024402618408,0.0,0.0,0.25,0.358774691820145,0.0,187.0,0.56646341085434,1.0,0.0,7.12198448181152,0.321114271879196,0.0897791907191277,55.3382377624512,1.0,0.0,3.06044721603394,0.0,0.0,0.0,1275.19543457031,0.0170103460550308,27.4228706359863,0.0,2.68509030342102,422.0,0.0,0.0,61.4646072387695,0.0,1.65385806560516,0.451057553291321,0.0,0.0,35.6584358215332,0.0,0.713439524173737,0.0,0.0,1500.52685546875,59.6902694702148,0.0,0.0,0.465789467096329,5.0,0.0,0.719786286354065,1943.4736328125,5.0,0.0,0.0,1.0,1755.93395996094,0.0,0.0,0.0,0.0,1671.271484375,0.428571432828903,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.756635546684265,3.5395290851593,0.0,0.0,7.58543252944946,0.0,0.0,2.0,0.352139979600906,0.0,0.0,4.30178546905518,0.0,-0.152213901281357,0.0,11.9746913909912,0.0,0.0288239698857069,0.0,2.89213728904724,0.0,0.0,7.30707883834839,2.71907210350037,5.0,-0.0950807183980942,1.85770428180695,0.45561546087265,8.21418285369873,5.12033081054688,1.0,0.0,0.0,3.40512537956238,0.216506347060204,4.56915760040283,0.0,7.11767816543579,0.0345759019255638,0.0,0.0,4.19068765640259,0.0510310381650925,4.23251533508301,3.0,0.0,0.0,0.0,0.0,0.0,3.02530527114868,0.0,0.0,0.0,12.4567470550537,1.53140902519226
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,7.69526624679565,90.0,1.06612694263458,0.0,1.0,5.47919130325317,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.89484846591949,0.0,0.0,0.0,0.0,1.0,1.0,0.0,13.1371536254883,0.0,0.0,1339.06005859375,0.0,0.0,0.0240562614053488,0.891286194324493,7.87600564956665,1.0,0.0,0.0,0.0633399710059166,0.0,289.0,0.0228331927210093,1.0,0.0,5.69394445419312,0.0,0.102062076330185,33.4615631103516,0.0,0.0,3.67634153366089,0.0,0.0,0.0,1049.50805664062,0.0,32.4831008911133,0.0,2.59409713745117,738.0,0.0,0.0,39.388542175293,0.0,1.21840238571167,0.0680413842201233,0.0,0.0,42.2247505187988,1.52452218532562,0.812628924846649,0.0,0.0,1150.36511230469,36.9753074645996,0.0,4.24505424499512,0.385160058736801,5.0,0.0,0.164266422390938,1488.306640625,5.24792766571045,0.0,4.96909332275391,1.0,1451.59204101562,0.0,0.0,0.0,0.0,1271.87658691406,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,26.0,5.0,0.0,0.0,0.0,0.0,82.6699981689453,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.899921596050262,1.93097877502441,0.0,0.0,6.11400985717773,0.0,0.0,5.0,0.444013297557831,0.0,0.0,0.0,0.0,-0.440693289041519,0.0,14.4662551879883,0.0,0.405420958995819,0.0,1.9415180683136,1.0,0.0,8.8979959487915,2.866854429245,0.0,-0.176020309329033,1.48969662189484,0.176776692271233,8.18744468688965,5.26436519622803,2.0,0.0,0.0,2.05764985084534,0.117851130664349,5.51601457595825,1.0,5.40619039535522,-0.0648840069770813,0.0,0.0,1.73209011554718,0.0,4.93580198287964,3.0,0.0,0.0,0.0,0.0,0.0,2.7502920627594,0.0,0.0,1.0,17.0526313781738,2.05519866943359
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,13.6930475234985,178.0,3.23324394226074,0.0,0.0,8.77198314666748,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.8246412277222,0.0,0.0,0.0,1.68768727779388,0.0,0.534522473812103,0.0,19.5999984741211,0.0,0.0,2291.09008789062,0.0,0.0,0.0839090570807457,1.20931839942932,11.022518157959,1.0,0.0,0.0,0.0918058082461357,0.0,1011.0,0.0134987309575081,2.0,0.0,8.39924049377441,0.0,0.199823915958405,50.2622680664062,1.0,0.16666667163372,5.33173513412476,0.0,0.0,0.0,2124.35913085938,0.00449957698583603,42.8561096191406,0.0,3.43300366401672,4160.0,0.0,0.0,66.4170913696289,0.0,2.23324537277222,0.253436774015427,0.0,0.0,69.3166122436523,0.5,1.20035684108734,0.0,0.0,2447.35620117188,66.4940414428711,0.0,3.13917946815491,0.622400879859924,16.0,0.0,0.329381465911865,3305.8134765625,6.12928295135498,0.0,4.68361234664917,2.0,3428.24951171875,0.0,1.0,0.0,0.25,3203.98608398438,0.5,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,0.0,0.0,71.3499984741211,6.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.861746847629547,14.5121641159058,1.0,1.0,24.5746726989746,0.0,0.0,3.0,0.858286559581757,0.0,0.0,1.45966744422913,0.0,-0.442383587360382,0.0,25.5872116088867,0.0,-0.0672165527939796,0.0,3.35943198204041,3.0,0.0,16.5787372589111,5.99612665176392,1.0,0.291839957237244,1.99712836742401,0.288675129413605,15.6707019805908,8.18830871582031,2.0,0.0,3.0,2.18428802490234,0.866504967212677,11.8141860961914,1.0,10.7099618911743,-0.322464466094971,0.0,0.0,2.40214872360229,0.144337564706802,9.32054233551025,12.0,0.0,0.0,0.0,0.0,0.0,7.36962747573853,0.0,0.0,0.0,29.5544185638428,4.78556680679321
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,8.34714031219482,132.0,1.96376800537109,,4.0,5.04166650772095,0.0,,0.0,0.875,0.0,0.0,,0.0,1.0,0.0,,0.16666667163372,5.31624794006348,,0.0,0.0,2.38249540328979,,0.577350258827209,,15.8266744613647,0.512891709804535,0.0,2649.03002929688,0.475270658731461,,0.640454173088074,1.86685609817505,9.34814643859863,0.0,,0.16666667163372,0.656903982162476,,622.0,0.16666667163372,2.0,0.0,8.44567012786865,0.547409534454346,0.193447262048721,27.3234062194824,3.0,0.0,5.44218969345093,0.0,,0.614044845104218,1549.29528808594,0.0962250456213951,28.6604595184326,0.0,3.73289752006531,1786.0,,1.0,38.7670211791992,,2.50396299362183,1.20906007289886,,0.0,33.988826751709,1.62865054607391,1.29267776012421,0.0,0.0,1802.11047363281,35.0953903198242,0.0,4.50471115112305,0.730247676372528,6.0,,1.42517483234406,2282.83447265625,5.64385604858398,,6.24484920501709,3.0,1956.80554199219,,0.0,,2.0,1857.62939453125,0.466666668653488,0.0,,,0.0,0.25,0.0,,1.0,0.0,31.0,4.0,,0.0,,,39.439998626709,1.0,0.0,,,0.0,,0.0,0.0,,0.0,0.850448131561279,11.5209045410156,1.0,2.0,15.2958040237427,,,6.0,0.443552732467651,0.0,0.0,1.40460789203644,,-0.235689505934715,,18.0267333984375,,0.0590870305895805,0.0,2.38108277320862,4.0,0.0,11.8750476837158,3.77821469306946,,-0.121481396257877,2.52641367912292,0.16666667163372,11.4226684570312,5.55375480651855,,,,2.84829187393188,0.282117545604706,8.3823709487915,,6.86221694946289,0.134320378303528,,,3.06349778175354,0.136082768440247,6.8114652633667,5.0,0.0,0.0,,,0.0,5.10267877578735,,,,19.7530860900879,2.94622039794922
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,7.71349859237671,114.0,2.63830661773682,0.0,0.0,4.11033010482788,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70796251296997,0.0,0.111111111938953,0.0,0.0,0.0,0.471404522657394,0.0,12.2741861343384,0.0,0.0,1059.06994628906,0.0360843911767006,1.0,0.113935373723507,0.62724781036377,7.26495885848999,2.0,0.0,0.0,0.133903786540031,0.0,461.0,0.0,0.0,0.0,5.42807340621948,0.0,0.0798326954245567,31.5311241149902,0.0,0.0,3.94584107398987,0.0,0.0,0.0962250456213951,1641.39990234375,0.0,31.8893566131592,0.0,2.73677349090576,1138.0,0.0,0.0,43.9694328308105,0.0,1.86054420471191,0.374227613210678,0.0,0.0,42.4994506835938,0.0,1.09915542602539,0.0,0.0,1923.25390625,37.6600074768066,0.0,0.811975300312042,0.714479506015778,12.0,0.0,0.465451836585999,2661.39819335938,5.45943164825439,0.0,1.12478840351105,0.0,2538.46484375,0.0,0.0,0.0,0.0,2149.54321289062,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.930250704288483,9.22886180877686,0.0,1.0,12.3759098052979,0.0,0.0,0.0,0.479863971471786,0.0,0.0,0.0,0.0,-0.40420737862587,0.0,15.5267333984375,0.0,0.343611121177673,0.0,1.35191607475281,1.0,0.0,10.6690349578857,3.20671892166138,0.0,-0.302956193685532,1.26727521419525,0.0,9.43705081939697,4.80364608764648,1.0,0.0,0.0,1.64169728755951,0.27578341960907,8.02217483520508,1.0,6.30893564224243,0.202382758259773,0.0,0.0,1.8169618844986,0.0,6.36507511138916,8.0,0.0,0.0,0.0,0.0,0.0,5.01712369918823,0.0,0.0,0.0,16.84375,3.36748886108398
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,5.77777767181396,64.0,0.908465802669525,0.0,1.0,3.96000003814697,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.00414514541626,0.0,0.125,0.0,0.0,0.0,0.0,0.0,8.45307636260986,0.0,0.0,394.040008544922,0.0,0.0,0.0277777779847383,0.330037713050842,4.60164880752563,0.0,0.0,0.0,0.0263114888221025,0.0,186.0,0.0,1.0,0.0,3.02995920181274,0.0,0.0240562614053488,23.6216793060303,0.0,0.0,1.84429216384888,0.0,0.0,0.0,737.130737304688,0.0,16.9482917785645,0.0,1.14014768600464,336.0,0.0,0.0,22.0000343322754,0.0,0.666793763637543,0.0833333358168602,0.0,0.0,23.2123699188232,0.0,0.308752596378326,0.0,0.0,803.393310546875,19.3980274200439,0.0,0.995267927646637,0.190750971436501,6.0,0.0,0.107038088142872,1004.70336914062,4.80735492706299,0.0,1.19389832019806,0.0,920.323181152344,0.0,0.0,0.0,0.0,690.297912597656,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,1.0,0.0,0.0,0.0,0.0,49.6599998474121,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.901683270931244,4.25141477584839,1.0,2.0,9.17985534667969,0.0,0.0,2.0,0.319087892770767,0.0,0.0,0.0,0.0,-0.115065261721611,0.0,10.5520420074463,0.0,-0.0744911357760429,0.0,1.01474142074585,0.0,0.0,6.63022899627686,1.73148417472839,1.0,0.0461551249027252,0.527670443058014,0.0,5.7958869934082,2.31310272216797,0.0,0.0,0.0,0.615215361118317,0.117851130664349,4.14483785629272,1.0,2.45899152755737,0.00142530095763505,0.0,0.0,0.546553790569305,0.0,2.99296975135803,4.0,0.0,0.0,0.0,0.0,0.0,2.11055469512939,0.0,0.0,0.0,12.0714282989502,1.26173257827759
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,5.18559551239014,66.0,0.735593199729919,,0.0,3.59183669090271,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,2.40685200691223,,0.0,0.0,0.0,,0.0,,9.34147834777832,0.0,0.0,394.049987792969,0.0,,0.0240562614053488,0.670190572738647,4.66078186035156,0.0,,0.0,0.0653127580881119,,170.0,0.0,0.0,0.0,3.71904253959656,0.0,0.151864215731621,30.9199523925781,0.0,0.0,2.27131295204163,0.0,,0.0,851.107299804688,0.0,19.0664920806885,0.0,1.06239056587219,321.0,,0.0,28.6062393188477,,0.713097870349884,0.0680413842201233,,1.0,35.3469047546387,0.5,0.335849225521088,0.0,0.0,937.197570800781,19.508487701416,0.0,1.12924325466156,0.168016538023949,6.0,,0.184195280075073,1199.36389160156,4.80735492706299,,1.8685519695282,0.0,1064.66394042969,,0.0,,0.0,714.386352539062,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,18.0,2.0,,0.0,,,35.8300018310547,3.0,0.0,,,0.5,,0.0,0.0,,1.0,0.942065834999084,1.65096366405487,0.0,1.0,6.4474196434021,,,0.0,0.263285994529724,0.0,0.0,0.0,,-0.211180791258812,,10.7151784896851,,0.164931923151016,0.0,1.24456429481506,0.0,,6.50290775299072,2.66405010223389,,-0.107838593423367,1.16583096981049,0.0,6.09064865112305,2.31010174751282,,,,0.832568526268005,0.402368932962418,4.54996919631958,,3.23732423782349,0.0185884088277817,,,0.961604595184326,0.0,2.67107915878296,3.0,,0.0,,,0.0,2.12895488739014,,,,12.0714282989502,1.23252642154694
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,5.32544374465942,90.0,1.42558884620667,0.0,1.0,3.26326751708984,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,3.92513632774353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.85009288787842,0.144337564706802,0.0,884.030029296875,0.0,0.0,0.120450302958488,0.481305956840515,5.98763275146484,1.0,0.0,0.288675129413605,0.174161031842232,0.0,271.0,0.0,0.0,0.0,4.52309703826904,0.16666667163372,0.0372678004205227,18.079963684082,1.0,0.0,2.61090803146362,0.0,0.0,0.0,1016.17602539062,0.0,19.9971122741699,0.0,1.80428862571716,539.0,0.0,0.0,25.077075958252,0.0,1.12569379806519,0.306186228990555,0.0,0.0,23.6618518829346,0.0,0.595653831958771,0.0,0.0,1175.66589355469,20.6618518829346,0.0,1.48600459098816,0.28460219502449,9.0,0.0,0.536210417747498,1441.07727050781,5.08746290206909,0.0,1.76976454257965,2.0,1378.85009765625,0.0,0.0,0.0,0.0,1154.00244140625,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.689618349075317,7.41127014160156,0.0,0.0,11.4511032104492,0.0,0.0,1.0,0.181324198842049,2.0,0.0,0.0,0.0,-0.151614397764206,0.0,11.6649255752563,0.0,0.118533045053482,0.0,1.03025674819946,1.0,0.0,8.30966281890869,1.75726759433746,0.0,-0.0335477255284786,0.669819056987762,0.0,7.51555156707764,2.83969283103943,0.0,0.0,0.0,0.824690282344818,0.0833333358168602,5.46831512451172,0.0,3.72367429733276,-0.0346460863947868,0.0,0.0,0.910865664482117,0.0,4.745689868927,6.0,0.0,0.0,0.0,0.0,0.0,3.59728169441223,0.0,0.0,0.0,12.055401802063,2.31022477149963
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.22684288024902,82.0,1.09568989276886,0.0,4.0,4.26666688919067,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.25,0.0,11.9580812454224,0.0,0.0,1138.0400390625,0.0,0.0,0.0240562614053488,0.445908010005951,6.71203660964966,0.0,0.0,0.0,0.0518248938024044,0.0,220.0,0.0,2.0,0.0,4.28075504302979,0.0,0.0976826399564743,27.6216793060303,0.0,0.0,3.04065036773682,0.0,0.0,0.0,1147.6552734375,0.0,21.446569442749,0.0,2.05148530006409,585.0,0.0,0.0,27.2214088439941,0.0,1.33353197574615,0.0680413842201233,0.0,1.0,34.5335540771484,0.458566069602966,0.709822356700897,0.0,0.0,1290.78405761719,34.8369598388672,0.0,5.12924671173096,0.34363466501236,4.0,0.0,0.155437618494034,1707.10131835938,5.16992521286011,0.0,3.5051908493042,1.0,1881.43640136719,0.0,0.0,0.0,0.0,1727.98400878906,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,29.5400009155273,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.795882046222687,5.81049728393555,1.0,1.0,10.6467142105103,0.0,0.0,5.0,0.426489025354385,0.0,0.0,0.0,0.0,-0.25822725892067,0.0,13.5436058044434,0.0,0.0738404244184494,0.0,0.885265052318573,0.0,0.0,8.65059566497803,2.42945027351379,1.0,-0.0806569904088974,1.05579257011414,0.0,6.84548091888428,4.09444189071655,1.0,0.0,0.0,1.60421061515808,0.275708943605423,5.72040605545044,1.0,6.00496006011963,0.0490607656538486,0.0,0.0,1.97361660003662,0.0,4.39829254150391,3.0,0.0,0.0,0.0,0.0,0.0,3.44876575469971,0.0,0.0,0.0,16.0555553436279,2.08665728569031
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,5.77777767181396,64.0,0.818795144557953,0.0,1.0,3.96000003814697,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,0.0,0.0,0.142857149243355,0.0,8.31918334960938,0.0,0.0,602.039978027344,0.0,0.0,0.0240562614053488,0.316794484853745,4.39743566513062,0.0,0.0,0.0,0.0344681032001972,0.0,182.0,0.0,0.0,0.0,2.81415867805481,0.0,0.0196418557316065,16.268913269043,0.0,0.25,1.58411419391632,0.0,0.0,0.0,703.625732421875,0.0,15.4948320388794,0.0,1.07918167114258,328.0,0.0,0.0,20.712760925293,0.0,0.628866016864777,0.0680413842201233,0.0,0.0,19.2144832611084,0.111111111938953,0.280694365501404,0.0,0.0,769.311462402344,16.8548202514648,0.0,2.00593781471252,0.139237225055695,6.0,0.0,0.164266422390938,978.442321777344,4.80735492706299,0.0,2.05947661399841,0.0,908.439636230469,0.0,0.0,0.0,0.0,700.105895996094,0.444444447755814,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,67.8399963378906,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.781320512294769,2.33481526374817,1.0,1.0,7.18844223022461,0.0,0.0,3.0,0.29498416185379,0.0,0.0,0.0,0.0,-0.144952550530434,0.0,10.5520420074463,0.0,-0.0213297419250011,0.0,1.01474142074585,0.0,0.0,6.63022899627686,1.60537827014923,0.0,0.0125794867053628,0.435097366571426,0.0,5.83466577529907,2.43320798873901,1.0,0.0,0.0,0.557734251022339,0.117851130664349,3.91976571083069,0.0,2.93088245391846,-0.0158577356487513,0.0,0.0,0.544049918651581,0.0,3.25076985359192,3.0,0.0,0.0,0.0,0.0,0.0,2.28936100006104,0.0,0.0,0.0,12.0714282989502,1.36763274669647
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.85185182094574,30.0,0.0,0.0,0.0,2.66666674613953,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,5.12324857711792,0.0,0.0,58.0400009155273,0.0,0.0,0.0,1.57687592506409,2.31162428855896,0.0,0.0,0.0,0.0,0.0,29.0,0.321428567171097,0.0,0.0,2.89884972572327,0.0,0.162194401025772,23.9744453430176,0.0,0.0,0.698866784572601,0.0,0.0,0.0,305.804504394531,0.0586845614016056,10.5676584243774,0.0,0.0,42.0,0.0,0.0,25.9583568572998,0.0,0.0,0.0,0.0,0.0,18.392126083374,0.0,0.0,0.0,0.0,312.799285888672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,369.142578125,3.80735492706299,0.0,0.5,1.0,178.629241943359,0.0,0.0,0.0,1.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.649647891521454,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.310190379619598,0.0,0.0,0.0,0.0,-0.100523799657822,0.0,6.07735013961792,0.0,-0.135374665260315,0.0,1.65470051765442,0.0,0.0,2.94337558746338,2.5980761051178,2.0,0.0808032751083374,0.909124553203583,0.288675129413605,3.52072596549988,0.577350258827209,0.0,0.0,0.0,0.274969905614853,0.866025388240814,1.73205077648163,1.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,8.44444465637207,94.0,1.08687102794647,0.0,2.0,5.37890625,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,1.0,1.5,0.0,13.4294443130493,0.0,0.0,776.080017089844,0.0,0.0,0.0240562614053488,0.666405558586121,7.35693740844727,0.0,0.0,0.0,0.0665826052427292,0.0,300.0,0.0186432246118784,1.0,0.0,4.93237924575806,0.0,0.0642559081315994,51.8865509033203,0.0,0.0,3.21914744377136,0.0,0.0,0.0,1112.42858886719,0.0,36.5924949645996,0.0,2.32110929489136,818.0,0.0,0.0,47.470386505127,0.0,1.30274033546448,0.0680413842201233,0.0,0.0,53.6107788085938,0.16666667163372,0.725354433059692,0.0,0.0,1244.20227050781,64.8224487304688,0.0,2.46101760864258,0.328407287597656,6.0,0.0,0.175366476178169,1640.80187988281,5.32192802429199,0.0,1.21331775188446,0.0,1699.55114746094,0.0,0.0,0.0,0.0,1523.41186523438,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,29.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.816726863384247,3.54556488990784,1.0,1.0,8.86721420288086,0.0,0.0,4.0,0.617927670478821,0.0,0.0,0.0,0.0,-0.570042788982391,0.0,15.1733617782593,0.0,0.51184868812561,0.0,1.75390350818634,0.0,0.0,9.45283699035645,3.14252614974976,3.0,-0.223836541175842,1.1301417350769,0.176776692271233,8.24247455596924,5.32646226882935,3.0,0.0,0.0,1.66108536720276,0.164266422390938,6.08982610702515,1.0,6.23861980438232,-0.117841273546219,0.0,0.0,1.78663325309753,0.0,5.15679597854614,3.0,0.0,0.0,0.0,0.0,0.0,3.31582164764404,0.0,0.0,0.0,18.0499992370605,2.15991997718811
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,9.27392292022705,126.0,1.57993817329407,0.0,2.0,5.7362961769104,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,15.1983518600464,0.0,0.0,1609.13000488281,0.20412415266037,0.0,0.299893498420715,1.09137368202209,9.28671550750732,3.0,0.0,0.0,0.434162110090256,0.0,518.0,0.0373144708573818,0.0,0.0,7.57227277755737,0.0,0.267869472503662,43.7022590637207,0.0,0.0,5.91994714736938,0.0,0.0,0.117851130664349,1864.58984375,0.015233569778502,41.7238388061523,0.0,4.81633806228638,1591.0,0.0,0.0,55.8752975463867,0.0,2.80532360076904,0.19500832259655,0.0,0.0,62.2293128967285,0.325904011726379,1.55746257305145,0.0,0.0,2163.24560546875,65.7801742553711,0.0,0.757219970226288,0.721895456314087,0.0,0.0,0.473958820104599,3032.296875,5.64385604858398,0.0,4.031494140625,3.0,2828.87841796875,0.0,0.0,0.0,0.0,2781.0859375,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,37.0,3.0,0.0,0.0,0.0,0.0,,0.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.76724374294281,1.0,1.0,3.0,3.46139478683472,0.0,0.0,3.0,0.996331989765167,0.0,0.0,0.0,0.0,-0.759518623352051,0.0,18.6125202178955,0.0,0.681259274482727,0.0,2.52571153640747,4.0,0.0,11.7623872756958,4.35770654678345,0.0,-0.659790098667145,2.41969585418701,0.20412415266037,11.072940826416,7.58908128738403,2.0,0.0,0.0,3.93861365318298,0.428855359554291,8.27371883392334,3.0,9.63293838500977,0.261423617601395,0.0,0.0,4.16813993453979,0.0833333358168602,7.06861877441406,0.0,0.0,0.0,0.0,0.0,0.0,4.60740518569946,0.0,0.0,1.0,21.3017749786377,3.05520129203796
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,9.90397834777832,96.0,1.16413712501526,0.0,2.0,7.19999980926514,0.0,0.0,2.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.09290552139282,0.0,1.19526600837708,0.0,0.0,0.0,0.79527074098587,0.0,11.599401473999,0.0,0.0,1101.06994628906,0.0,0.0,0.0320750139653683,0.497386634349823,6.29461050033569,0.0,0.0,0.0,0.0226804614067078,0.0,352.0,0.0,1.0,0.0,4.42033433914185,0.0,0.0387847423553467,25.592321395874,0.0,0.333333343267441,2.75942301750183,0.0,0.0,0.0,1079.50805664062,0.0,23.4911079406738,0.0,1.68989014625549,1000.0,0.0,0.0,31.5937900543213,0.0,1.01620769500732,0.102062076330185,0.0,0.0,31.8435859680176,0.0,0.507524609565735,0.0,0.0,1191.82666015625,30.926685333252,0.0,1.11061310768127,0.283667802810669,5.0,0.0,0.0721687823534012,1499.11328125,5.39231729507446,0.0,1.36540818214417,4.0,1488.15100097656,0.0,0.0,0.0,0.0,1375.42578125,0.454545468091965,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,1.0,0.0,0.0,0.0,0.0,122.209999084473,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.675000905990601,7.43776512145996,3.0,3.0,10.9513111114502,0.0,0.0,0.0,0.692877769470215,0.0,0.0,0.0,0.0,-0.33358496427536,0.0,15.8280630111694,0.0,-0.0141092110425234,0.0,1.48614585399628,2.0,0.0,9.93475914001465,2.76513528823853,0.0,0.10906533151865,0.782690763473511,0.0,8.70516872406006,3.41562271118164,1.0,0.0,0.0,0.855425953865051,0.284517794847488,6.29864454269409,2.0,4.54822540283203,-0.299483686685562,0.0,0.0,0.858027040958405,0.0,4.43089580535889,5.0,0.0,0.0,0.0,0.0,0.0,3.27975034713745,0.0,0.0,0.0,19.0476188659668,1.8135826587677
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,8.59171581268311,50.0,0.384779691696167,0.0,5.0,9.91735553741455,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.471404522657394,0.0,8.95394420623779,0.0,0.0,1000.03002929688,0.0,0.0,0.0,0.349240839481354,5.03823041915894,0.0,0.0,0.0,0.0,0.0,182.0,0.0,0.0,0.0,3.4214403629303,0.0,0.0,15.3234071731567,0.0,0.0,1.61673283576965,0.0,0.0,0.0,510.162658691406,0.0,13.6604595184326,0.0,0.847333788871765,324.0,0.0,0.0,15.3246440887451,0.0,0.577868759632111,0.0,0.0,0.0,13.5452136993408,0.425695031881332,0.225805878639221,0.0,0.0,501.488952636719,11.3283681869507,0.0,3.80270791053772,0.142307013273239,0.0,0.0,0.0,517.834533691406,4.70043992996216,0.0,1.94416129589081,4.0,447.406524658203,0.0,0.0,0.0,0.0,406.681976318359,0.5,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,38.689998626709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.658377349376678,3.56403374671936,0.0,0.0,3.01468515396118,0.0,0.0,6.0,0.433716803789139,0.0,0.0,0.0,0.0,-0.189228624105453,0.0,10.1044483184814,0.0,-0.18301248550415,0.0,0.696923434734344,2.0,0.0,6.16390228271484,0.696923434734344,0.0,0.262769639492035,0.260428100824356,0.0,4.92570400238037,0.573192954063416,2.0,0.0,0.0,0.207299575209618,0.0,2.78729295730591,0.0,0.807677507400513,-0.0901397466659546,0.0,0.0,0.267751753330231,0.0,1.68176472187042,0.0,0.0,0.0,0.0,0.0,0.0,1.27966940402985,0.0,0.0,0.0,13.0,0.574053943157196
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,17.6399993896484,266.0,4.48212814331055,0.0,5.0,11.2753019332886,0.0,0.0,6.0,0.583333313465118,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.117851130664349,10.5487842559814,0.0,3.47503423690796,0.0,9.7392635345459,0.0,5.69205045700073,0.0,29.2009086608887,0.269225835800171,0.0,8786.1396484375,0.116153903305531,0.0,0.216755107045174,2.96679353713989,17.0175914764404,0.0,0.0,0.20412415266037,0.337295293807983,0.0,1539.0,0.260422736406326,0.0,0.0,14.4987983703613,0.492799282073975,0.368632912635803,60.4280853271484,3.0,0.0,9.67719078063965,0.0,0.0,0.246399641036987,3426.56909179688,0.0364788621664047,59.1438407897949,0.0,7.09108352661133,9479.0,0.0,0.0,91.0571899414062,0.0,4.05721950531006,0.515291273593903,0.0,0.0,99.3896560668945,1.04443967342377,2.88252711296082,0.0,0.0,4018.89721679688,117.581680297852,0.0,10.0068845748901,1.51149070262909,10.0,0.0,0.922935426235199,5601.2978515625,6.64385604858398,0.0,9.04870414733887,16.0,6115.05078125,0.0,0.0,0.0,3.68286108970642,6469.96630859375,0.368421047925949,1.0,0.0,0.0,1.26253235340118,1.42467141151428,0.0,0.0,4.0,0.0,85.0,5.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.852301120758057,20.6013145446777,2.0,2.0,26.9369201660156,0.0,0.0,5.0,1.57714867591858,0.0,0.0,10.2827682495117,0.0,-0.595368981361389,0.0,37.0703392028809,0.0,-0.0931890979409218,0.0,6.00155115127563,10.0,0.0,23.2954025268555,10.4166202545166,0.0,-0.405393540859222,4.62308788299561,0.609789371490479,23.3534145355225,19.2524585723877,5.0,0.0,0.0,6.98407697677612,1.11297833919525,17.3066139221191,2.0,24.3240127563477,0.444290906190872,0.0,0.0,7.70030403137207,0.131445854902267,15.0360908508301,0.0,0.0,0.0,0.0,0.0,0.0,9.16255855560303,0.0,0.0,0.0,42.7376289367676,7.75274085998535
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,14.0741357803345,168.0,2.93324780464172,0.0,11.0,9.43638515472412,0.0,0.0,0.0,0.909090936183929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.34417724609375,0.0,0.0,0.0,2.19392013549805,0.0,0.534522473812103,0.0,23.7349700927734,0.0,0.0,6447.02978515625,0.0,0.0,0.0411405190825462,2.27511954307556,13.931923866272,0.0,0.0,0.0,0.1397545337677,0.0,1118.0,0.102062076330185,4.0,0.0,12.0156393051147,0.0,0.201282918453217,36.3234062194824,4.0,0.0,8.08390712738037,0.0,0.0,0.0,2360.58813476562,0.0,36.6604614257812,0.0,5.55687665939331,4371.0,0.0,0.0,52.763298034668,0.0,3.8485734462738,0.0959625989198685,0.0,0.0,55.3209190368652,3.91190552711487,2.95050573348999,0.0,0.0,2677.45654296875,52.988826751709,0.0,14.1907005310059,1.50791144371033,2.0,0.0,0.358312129974365,3676.16918945312,6.08746290206909,0.0,14.5930967330933,11.0,3893.51318359375,0.0,0.0,0.0,1.58651328086853,3534.02685546875,0.476190477609634,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,52.0,9.0,0.0,0.0,0.0,0.0,,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.889729261398315,13.1348848342896,1.0,1.0,17.738374710083,0.0,0.0,9.0,0.380819082260132,0.0,0.0,2.88299560546875,0.0,-0.197958528995514,0.0,25.4658908843994,0.0,0.0370870716869831,0.0,3.30622220039368,3.0,0.0,15.9310474395752,5.73563528060913,0.0,-0.0235387235879898,3.52833533287048,0.176776692271233,15.1101484298706,8.45338439941406,2.0,0.0,0.0,4.37460660934448,0.480936348438263,10.9834671020508,1.0,12.3072719573975,-0.0683582946658134,0.0,0.0,5.23498916625977,0.0,8.41244316101074,0.0,0.0,0.0,0.0,0.0,0.0,6.65273094177246,0.0,0.0,0.0,30.225305557251,5.04190731048584
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,6.96320009231567,86.0,1.14079391956329,1.0,2.0,4.56599283218384,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.5185022354126,0.0,0.0,1215.08996582031,0.0372678004205227,0.0,0.0789888054132462,1.45091605186462,8.92898559570312,2.0,0.0,0.0,0.113878808915615,0.0,250.0,0.111803397536278,0.0,0.0,7.27747678756714,0.0,0.116793312132359,40.8942909240723,0.0,0.0,5.00952100753784,0.0,0.0,0.0962250456213951,1016.08941650391,0.0,35.3296318054199,0.0,3.93330073356628,630.0,0.0,0.0,47.9356880187988,0.0,1.57692515850067,0.219821989536285,0.0,1.0,45.9042587280273,0.916486442089081,1.187131524086,0.0,0.0,1142.7392578125,47.194896697998,0.0,1.89148318767548,0.712540686130524,0.0,0.0,0.308012455701828,1536.21667480469,5.16992521286011,0.0,3.10068774223328,1.0,1395.36010742188,0.0,0.0,0.0,0.0,1302.24670410156,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,4.0,0.0,0.0,0.0,0.0,,0.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.635661542415619,0.25,0.0,0.0,1.08738040924072,0.0,0.0,6.0,0.615638494491577,0.0,0.0,0.0,0.0,-0.57784241437912,0.0,13.7591485977173,0.0,0.52204954624176,0.0,1.83601915836334,3.0,0.0,8.41483306884766,3.13563370704651,1.0,-0.417665988206863,2.24634003639221,0.176776692271233,7.73736953735352,5.30066108703613,3.0,0.0,0.0,3.47556567192078,0.232307806611061,5.3864049911499,0.0,5.20717239379883,0.249384582042694,0.0,0.0,2.82057118415833,0.0,4.74306106567383,0.0,0.0,0.0,0.0,0.0,0.0,2.50629878044128,0.0,0.0,0.0,16.0555553436279,1.75903356075287
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,2.80276823043823,58.0,0.765811145305634,0.0,0.0,1.20982992649078,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,0.0,0.0,1.0,0.0,5.53414583206177,0.0,0.0,146.029998779297,0.0255155190825462,0.0,0.0780738964676857,0.227670907974243,3.1438467502594,0.0,0.0,0.0,0.0816021412611008,0.0,96.0,0.0,2.0,0.0,2.22256088256836,0.0,0.0448895953595638,13.3234071731567,0.0,0.0,1.5522872209549,0.0,0.0,0.0785674229264259,507.647247314453,0.0,13.3283681869507,0.0,1.03326463699341,137.0,0.0,0.0,19.8773059844971,0.0,0.586029410362244,0.351579278707504,0.0,0.0,17.6567363739014,0.0,0.228284925222397,0.0,0.0,595.029357910156,11.7670211791992,0.0,0.0,0.108071573078632,4.0,0.0,0.514865815639496,825.007080078125,4.45943164825439,0.0,0.0,0.0,642.815307617188,0.0,0.0,0.0,0.0,315.547729492188,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.643442690372467,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.382737040519714,0.0,0.0,0.0,0.0,-0.252007007598877,0.0,7.84493494033813,0.0,0.191299796104431,0.0,0.743570029735565,0.0,0.0,5.2876935005188,1.8843150138855,0.0,-0.194822862744331,0.488132447004318,0.0,4.80243635177612,3.18820071220398,1.0,0.0,0.0,0.624801576137543,0.248005643486977,4.08023166656494,2.0,3.99656224250793,0.0642627403140068,0.0,0.0,0.562811374664307,0.0,3.53726053237915,4.0,0.0,0.0,0.0,0.0,0.0,2.50978708267212,0.0,0.0,0.0,7.63888883590698,1.24911320209503
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,5.55765581130981,80.0,1.12504601478577,0.0,0.0,3.49519896507263,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.72966551780701,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3129959106445,0.0,0.0,436.070007324219,0.0,0.0,0.0486111119389534,0.611441671848297,5.80551862716675,3.0,0.0,0.0,0.100482150912285,0.0,217.0,0.0,0.0,0.0,4.37234592437744,0.0,0.0422577112913132,40.5782127380371,0.0,0.0,2.69405269622803,0.0,0.0,0.0,1116.095703125,0.0,24.1846942901611,0.0,1.92209410667419,449.0,0.0,0.0,38.804874420166,0.0,1.02991676330566,0.151374712586403,0.0,0.0,36.648365020752,0.0,0.569130718708038,0.0,0.0,1263.1806640625,39.5762329101562,0.0,0.0,0.248787298798561,6.0,0.0,0.326454192399979,1647.45532226562,5.0,0.0,0.0,0.0,1500.234375,0.0,0.0,0.0,0.0,1157.67102050781,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,2.0,2.67269611358643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.915148198604584,3.96540641784668,0.0,1.0,5.8085036277771,0.0,0.0,0.0,0.352271318435669,0.0,0.0,0.0,0.0,-0.323868244886398,0.0,11.5436058044434,0.0,0.332010716199875,0.0,1.18384337425232,2.0,0.0,7.64786720275879,2.01881408691406,3.0,-0.30659219622612,0.887323915958405,0.0,7.0409984588623,3.29462933540344,0.0,0.0,0.0,1.20024490356445,0.117851130664349,5.20134401321411,0.0,3.93014931678772,0.130845993757248,0.0,0.0,1.1396152973175,0.0,4.47745370864868,4.0,0.0,0.0,0.0,0.0,0.0,3.09911632537842,0.0,0.0,0.0,12.4567470550537,1.99278771877289
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,6.84000015258789,102.0,1.45804238319397,0.0,2.0,4.4963264465332,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.4622209072113,0.0,0.0,0.0,12.9066362380981,0.0,0.0,1469.05004882812,0.0559016987681389,0.0,0.0557286292314529,1.86937499046326,7.12531471252441,2.0,0.0,0.0,0.0798094049096107,0.0,305.0,0.288675129413605,1.0,0.0,6.49678754806519,0.0,0.236668154597282,29.5671863555908,0.0,0.0,3.51350402832031,0.0,0.0,0.144337564706802,1432.96850585938,0.0645497217774391,24.4747428894043,0.0,2.16137981414795,802.0,0.0,1.0,36.1185607910156,0.0,1.42522156238556,0.16666667163372,0.0,1.0,33.6162338256836,1.5,0.809523463249207,0.0,0.0,1642.67883300781,30.6650543212891,0.0,3.64256978034973,0.42760244011879,7.0,0.0,0.249296993017197,2243.39282226562,5.32192802429199,0.0,3.04879641532898,1.0,2070.63891601562,0.0,0.0,0.0,3.0,1962.33654785156,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.869398713111877,6.50133085250854,0.0,1.0,10.6328945159912,0.0,0.0,3.0,0.260076344013214,0.0,0.0,1.47584855556488,0.0,-0.143491640686989,0.0,14.7507123947144,0.0,-0.0145787950605154,0.0,2.32824087142944,1.0,0.0,9.3760290145874,3.81979632377625,1.0,0.0407898910343647,1.84209561347961,0.288675129413605,9.22469139099121,4.62952470779419,0.0,0.0,0.0,1.96670854091644,0.636082768440247,6.75450992584229,0.0,6.47435474395752,-0.0060630259104073,0.0,0.0,2.29895520210266,0.16666667163372,4.782310962677,4.0,0.0,0.0,0.0,0.0,0.0,3.61370658874512,0.0,0.0,0.0,16.3718814849854,2.35476040840149
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.544369041919708,0.0,0.0,3.27272725105286,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.61053943634033,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.95737648010254,0.0,0.0,659.030029296875,0.0,0.0,0.020833333954215,0.5357546210289,4.45737600326538,0.0,0.0,0.0,0.0710051730275154,0.0,155.0,0.0,3.0,0.0,3.31319856643677,0.0,0.101631566882133,15.9089260101318,0.0,0.0,2.15657901763916,0.0,0.0,0.0,754.083374023438,0.0,15.3286466598511,0.0,1.25079143047333,304.0,0.0,0.0,21.5455856323242,0.0,0.765044212341309,0.0555555559694767,0.0,0.0,21.1587371826172,1.17598414421082,0.35068091750145,0.0,0.0,836.395935058594,16.9928302764893,0.0,2.52730369567871,0.106692261993885,3.0,0.0,0.205950379371643,1108.66821289062,4.80735492706299,0.0,6.95548009872437,0.0,1050.65808105469,0.0,0.0,0.0,0.0,751.185119628906,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,4.0,0.0,0.0,0.0,0.0,41.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.888858377933502,0.5,0.0,1.0,5.33041000366211,0.0,0.0,3.0,0.281643688678741,0.0,0.0,0.0,0.0,-0.262195020914078,0.0,10.7151784896851,0.0,0.203986078500748,0.0,1.1721693277359,0.0,0.0,6.54091262817383,2.35258316993713,0.0,-0.0866204723715782,0.984261572360992,0.0,5.92217874526978,3.14557766914368,1.0,0.0,0.0,1.09240770339966,0.232307806611061,4.52245235443115,0.0,4.39773416519165,-0.00804044865071774,0.0,0.0,1.30468988418579,0.0,3.13601088523865,2.0,0.0,0.0,0.0,0.0,0.0,2.29663586616516,0.0,0.0,0.0,12.0714282989502,1.4146283864975
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,12.2963762283325,150.0,3.02065110206604,0.0,0.0,7.25925922393799,0.0,,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.47431087493896,0.0,0.0,0.0,0.0,0.0,0.534522473812103,,17.54345703125,0.0,0.0,2046.05004882812,0.0,0.0,0.087630569934845,1.041219830513,10.0389051437378,0.0,0.0,0.0,0.088006854057312,,768.0,0.0,2.0,0.0,7.64330530166626,0.0,0.144641861319542,40.3961486816406,2.0,0.0,4.89270734786987,0.0,,0.0,1948.3681640625,0.0,35.7783813476562,0.0,3.31338143348694,2659.0,0.0,0.0,50.5008659362793,,2.07508087158203,0.268728733062744,,0.0,53.2761383056641,0.5,1.06729102134705,0.0,0.0,2230.51098632812,52.4316711425781,0.0,3.71375250816345,0.698325932025909,16.0,,0.310652732849121,2973.07421875,5.90689039230347,0.0,4.50565052032471,1.0,3051.01879882812,0.0,1.0,0.0,0.0,2863.61865234375,0.5,0.0,0.0,,0.0,0.200000002980232,0.0,,0.0,0.0,45.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,5.0,0.0,,,0.0,,0.0,1.0,0.0,0.0,0.678967833518982,17.0665702819824,1.0,1.0,26.4306735992432,0.0,0.0,2.0,0.534061372280121,0.0,0.0,0.0,,-0.245716109871864,0.0,21.5098609924316,0.0,-0.0447267293930054,0.0,1.87707018852234,3.0,0.0,14.4735651016235,3.93352317810059,1.0,0.105105876922607,1.71170926094055,0.0,12.7550821304321,6.58551979064941,2.0,0.0,0.0,2.17175650596619,0.328567415475845,10.1120710372925,1.0,8.28720951080322,-0.152193948626518,0.0,0.0,2.24169683456421,0.0,8.53294658660889,13.0,0.0,0.0,0.0,0.0,0.0,6.44185304641724,,0.0,0.0,24.638671875,3.89177227020264
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.34375,28.0,0.0,0.0,2.0,6.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,1.0,0.0,0.0,4.52193832397461,0.0,0.0,102.050003051758,0.0,0.0,0.0,0.323007196187973,2.65066123008728,0.0,0.0,0.0,0.0,0.0,38.0,0.0387492142617702,0.0,0.0,1.90004992485046,0.0,0.0,22.6865749359131,0.0,0.0,0.817658960819244,0.0,0.0,0.0,142.643493652344,0.0,16.836332321167,0.0,0.495680689811707,46.0,0.0,0.0,14.8502597808838,0.0,0.0,0.0,0.0,0.0,11.6083335876465,0.0,0.0,0.0,0.0,135.089889526367,11.7959566116333,0.0,0.0,0.0,0.0,0.0,0.0,132.577819824219,3.80735492706299,0.0,0.0,0.0,78.4991912841797,0.0,0.0,0.0,0.0,42.5492057800293,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,67.3399963378906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.597514271736145,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.31146028637886,0.0,0.0,0.0,0.0,-0.142596647143364,0.0,5.91421365737915,0.0,0.0410176515579224,0.0,1.56066012382507,0.0,0.0,3.06066012382507,0.75,1.0,-0.136529713869095,0.189651370048523,0.353553384542465,3.31066012382507,1.0,0.0,0.0,0.0,0.242444276809692,0.0,1.0,1.0,0.25,0.0823785588145256,0.0,0.0,0.0310684889554977,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,8.22684288024902,82.0,1.14501130580902,1.0,3.0,5.68047332763672,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.2630929946899,0.0,0.0,1063.06005859375,0.0,0.0,0.0277777779847383,2.46305584907532,11.3133029937744,0.0,0.0,0.0,0.0453609228134155,0.0,293.0,0.335410207509995,0.0,0.0,10.6986331939697,0.0,0.0,43.5826110839844,0.0,0.0,8.20161628723145,0.0,0.0,0.0,1331.44104003906,0.0,40.3139381408691,0.0,6.32731533050537,666.0,0.0,0.0,50.8699684143066,0.0,4.08583784103394,0.0833333358168602,0.0,0.0,44.6661911010742,0.327308803796768,1.85509049892426,0.0,0.0,1455.31396484375,42.0873527526855,0.0,4.34633207321167,1.38113188743591,6.0,0.0,0.117851130664349,1818.92041015625,5.16992521286011,0.0,1.13695240020752,1.0,1769.24841308594,0.0,0.0,0.0,0.0,1576.5751953125,0.454545468091965,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,23.0,3.0,0.0,0.0,0.0,0.0,110.959999084473,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.802345514297485,5.62605857849121,0.0,0.0,5.48213529586792,0.0,0.0,4.0,0.288092643022537,0.0,0.0,0.0,0.0,-0.224306300282478,0.0,13.4328746795654,0.0,0.170600742101669,0.0,1.33502495288849,0.0,0.0,8.63147068023682,2.23138046264648,0.0,-0.111669637262821,3.61812400817871,0.176776692271233,7.16333723068237,3.50030946731567,2.0,0.0,0.0,5.33788919448853,0.0,5.31258821487427,0.0,3.84435725212097,-0.0166504085063934,0.0,0.0,5.1699104309082,0.0,4.07701110839844,4.0,0.0,0.0,0.0,0.0,0.0,2.94942378997803,0.0,0.0,2.0,16.0555553436279,1.71968936920166
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,4.0,42.0,0.0,0.0,2.0,9.14285755157471,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58640933036804,0.0,0.0,1.0,0.0,0.0,5.24350690841675,0.0,0.0,199.070007324219,0.0,0.0,0.0,0.387556940317154,2.83726859092712,1.0,0.0,0.0,0.0,0.0,87.0,0.0387492142617702,0.0,0.0,2.0553297996521,0.0,0.0,19.8827476501465,0.0,0.0,0.753125965595245,0.0,0.0,0.0,209.307205200195,0.0,18.8811492919922,0.0,0.4094018638134,139.0,0.0,0.0,18.9319267272949,0.0,0.181055873632431,0.0,0.0,0.0,11.3461694717407,0.0,0.0934911370277405,0.0,0.0,211.195068359375,9.23929977416992,0.0,0.0,0.0,0.0,0.0,0.0,228.426651000977,4.32192802429199,0.0,0.0,0.0,156.099716186523,0.0,0.0,0.0,0.0,121.159225463867,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,116.669998168945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.726770997047424,0.5,1.0,1.0,1.15470051765442,0.0,0.0,1.0,0.56227970123291,0.0,0.0,0.0,0.0,-0.267307162284851,0.0,8.19867038726807,0.0,-0.163007602095604,0.0,1.96890842914581,0.0,0.0,4.41650199890137,1.03867518901825,0.0,0.321017652750015,0.166378632187843,0.353553384542465,4.84673547744751,0.984454214572906,0.0,0.0,0.0,0.137022063136101,0.0,1.70825111865997,2.0,0.585025012493134,-0.0554516762495041,0.0,0.0,0.0764297321438789,0.0,1.04064047336578,0.0,0.0,0.0,0.0,0.0,0.0,0.510310351848602,0.0,0.0,0.0,10.0,0.61237245798111
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,3.3950617313385,60.0,0.382482409477234,0.0,0.0,2.49307489395142,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.200000002980232,0.0,1.65096366405487,0.0,0.0,0.0,7.62647819519043,0.0,0.0,544.02001953125,0.0,0.0,0.0240562614053488,1.46125411987305,3.93524742126465,0.0,0.0,0.0,0.0335447043180466,0.0,98.0,0.25,1.0,0.0,3.95145201683044,0.0,0.23514024913311,13.5489377975464,0.0,0.0,1.78814971446991,0.0,0.0,0.0,678.994995117188,0.0721687823534012,12.6641836166382,0.0,1.12474882602692,183.0,0.0,1.0,19.3283672332764,0.0,0.644570469856262,0.0680413842201233,0.0,0.0,17.6604595184326,1.5,0.211075142025948,0.0,0.0,764.336791992188,14.9925518035889,0.0,2.29892826080322,0.105498775839806,5.0,0.0,0.170103460550308,1050.95739746094,4.58496236801147,0.0,3.12012577056885,0.0,893.610046386719,0.0,0.0,0.0,3.0,614.150024414062,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0,3.0,0.0,0.0,0.0,0.0,40.4599990844727,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.744211971759796,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,3.0,0.108915656805038,0.0,0.0,1.04004192352295,0.0,-0.0361627265810966,0.0,9.35337162017822,0.0,-0.00136778992600739,0.0,2.00825381278992,0.0,0.0,5.40970230102539,2.55712699890137,0.0,0.0017636037664488,1.32165634632111,0.288675129413605,5.86802673339844,3.83925700187683,0.0,0.0,0.0,1.55267477035522,0.436886727809906,3.57036972045898,0.0,5.20578670501709,-0.0529336780309677,0.0,0.0,1.56887185573578,0.117851130664349,2.73935198783875,3.0,0.0,0.0,0.0,0.0,0.0,2.07811546325684,0.0,0.0,0.0,10.0833330154419,0.709433674812317
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,3.59999990463257,52.0,0.307529658079147,0.0,0.0,2.21453285217285,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.5,0.0,0.0,0.0,0.0,0.0,5.65046167373657,0.0,0.0,214.050003051758,0.0,0.0,0.0240562614053488,0.281375914812088,2.90413928031921,0.0,0.0,0.0,0.0385360643267632,0.0,89.0,0.0,0.0,0.200000002980232,2.07536292076111,0.0,0.0322748608887196,13.6289024353027,0.0,0.0,1.25118947029114,0.0,0.0,0.0,481.759552001953,0.0,12.6054878234863,0.577350258827209,0.718813240528107,148.0,0.0,0.0,17.4357643127441,0.0,0.427555739879608,0.0680413842201233,0.0,0.0,16.6854667663574,0.0,0.120613142848015,0.0,0.0,535.915954589844,13.2938442230225,0.0,0.0,0.0325636155903339,6.0,0.0,0.175366476178169,692.737670898438,4.45943164825439,0.0,0.0,0.0,587.988159179688,0.0,0.0,0.0,0.0,319.478485107422,0.400000005960464,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,86.1800003051758,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.524660468101501,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0961242616176605,0.0,0.0,0.0,0.0,0.00465727504342794,0.0,8.43072128295898,0.0,-0.0179443098604679,0.0,0.993793487548828,0.0,0.0,5.10906076431274,1.85140001773834,0.0,-0.0474402830004692,0.43682649731636,0.0,4.80337953567505,2.5294976234436,0.0,0.0,0.0,0.44450169801712,0.232307806611061,3.37654876708984,2.0,3.35758996009827,-0.0189049802720547,0.0,0.0,0.444592177867889,0.0,2.50549149513245,3.0,0.0,0.0,0.0,0.0,0.0,1.89818668365479,0.0,0.0,0.0,9.09090900421143,0.653482377529144
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,5.96982145309448,92.0,1.22949576377869,0.0,0.0,3.99583768844604,0.0,0.0,0.0,0.833333313465118,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.32180213928223,0.0,0.5,0.0,0.0,0.0,1.0,0.0,10.9784440994263,0.0,0.0,423.059997558594,0.0,0.0,0.0555555559694767,0.8663010597229,6.47629547119141,0.0,0.0,0.0,0.0984206944704056,0.0,310.0,0.0294996798038483,0.0,0.0,5.18718290328979,0.0,0.0722591653466225,41.8766670227051,0.0,0.0,3.33471846580505,0.0,0.0,0.0,1345.64794921875,0.00983322691172361,32.5745506286621,0.0,2.04089665412903,638.0,0.0,0.0,43.8001708984375,0.0,1.48363316059113,0.16666667163372,0.0,0.0,42.8070106506348,0.0,0.844115853309631,0.0,0.0,1528.02380371094,32.5658416748047,0.0,0.0,0.369522958993912,12.0,0.0,0.267258912324905,2084.94384765625,5.16992521286011,0.0,0.0,0.0,1904.14294433594,0.0,0.0,0.0,0.0,1502.93249511719,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,51.75,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.691694736480713,7.8177809715271,0.0,0.0,11.1876850128174,0.0,0.0,0.0,0.29605770111084,0.0,0.0,0.0,0.0,-0.182741895318031,0.0,13.1733617782593,0.0,0.0960194766521454,0.0,1.97628879547119,0.0,0.0,8.47116374969482,3.22751998901367,2.0,-0.0200872048735619,1.26994800567627,0.20412415266037,8.27539825439453,4.29651832580566,1.0,0.0,0.0,1.31172931194305,0.348461717367172,6.07122993469238,2.0,5.41310501098633,-0.0446663424372673,0.0,0.0,1.46287882328033,0.102062076330185,4.48547697067261,8.0,0.0,0.0,0.0,0.0,0.0,3.60697960853577,0.0,0.0,0.0,14.4099721908569,2.21104073524475
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,16.0555553436279,72.0,0.0,0.0,0.0,14.222222328186,0.0,0.0,0.0,999.0009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3923044204712,0.0,0.0,1258.01000976562,0.0,0.0,0.111111111938953,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.0,0.0,0.0,3.46410155296326,0.0,0.0,115.686866760254,0.0,0.0,2.0,0.0,0.0,0.0,704.031494140625,0.0,18.0,0.0,1.15470051765442,125999996928.0,0.0,0.0,18.0,0.0,0.666666686534882,0.375,0.0,0.0,9.0,0.0,0.0,0.0,0.0,701.635192871094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,701.635192871094,5.24792766571045,0.0,0.0,18.0,350.817596435547,0.0,0.0,0.0,0.0,0.0,0.999000012874603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.7279224395752,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,6.3639612197876,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.1819806098938,18.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,19.0,0.0
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,5.32525968551636,112.0,1.68083155155182,0.0,4.0,2.60302448272705,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.77103018760681,0.0,0.0,0.0,2.87443280220032,0.0,0.0,0.0,13.1090250015259,0.0,0.0,1924.02001953125,0.0926977023482323,0.0,0.366508632898331,1.58112061023712,7.81448841094971,0.0,0.0,0.0,0.747251510620117,0.0,345.0,0.142258897423744,2.0,0.0,7.06445741653442,0.0,0.486932307481766,21.5489387512207,3.0,0.0,5.44647932052612,0.0,0.0,0.160557135939598,1370.97106933594,0.0829818248748779,23.3283672332764,0.0,3.76619219779968,819.0,0.0,0.0,36.988826751709,0.0,2.85960912704468,0.654243350028992,0.0,0.0,34.0991134643555,1.08657336235046,1.70617842674255,0.0,0.0,1636.99304199219,23.9925518035889,0.0,6.39328908920288,0.676883399486542,4.0,0.0,1.39050257205963,2461.25610351562,5.32192802429199,0.0,4.39169979095459,4.0,2071.79272460938,0.0,0.0,0.0,2.59878993034363,1477.51232910156,0.5,0.0,0.0,0.0,0.5,0.333333343267441,0.0,0.0,2.0,0.0,31.0,4.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.827644348144531,7.78182458877563,0.0,0.0,10.0454368591309,0.0,0.0,5.0,0.332660377025604,0.0,0.0,4.73958206176758,0.0,-0.140425428748131,0.0,14.3804693222046,0.0,-0.1067750826478,0.0,2.24775695800781,2.0,0.0,9.45174312591553,5.3557710647583,0.0,0.132175609469414,3.44332981109619,0.246399641036987,9.34809875488281,7.63768339157104,2.0,0.0,0.0,4.40237998962402,0.827156782150269,7.98821353912354,0.0,10.0710296630859,-0.0631379187107086,0.0,0.0,5.40420722961426,0.174230858683586,6.19156312942505,4.0,0.0,0.0,0.0,0.0,0.0,5.05755996704102,0.0,0.0,0.0,14.9173555374146,3.20818495750427
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,5.61224508285522,50.0,0.222222223877907,2.0,0.0,5.32544374465942,0.200000002980232,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4639129638672,0.0,0.0,397.059997558594,0.0,0.0,0.0,1.02779829502106,5.64440631866455,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,5.23244476318359,0.0,0.580584764480591,37.2309875488281,0.0,0.0,4.20304012298584,0.0,0.0,0.0,1310.77294921875,0.0,24.8040046691895,0.0,1.94427692890167,226.0,0.0,0.0,38.0489349365234,0.0,1.28772461414337,0.0,0.0,2.0,42.8407173156738,1.30139529705048,0.840137720108032,0.0,0.0,1365.89172363281,18.3510818481445,0.0,0.0,0.224719107151031,0.0,0.0,0.0,1562.30541992188,4.58496236801147,0.0,2.52982211112976,0.0,1346.36462402344,0.0,0.0,0.0,0.0,912.896911621094,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,4.0,0.0,0.0,0.0,0.0,121.26000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.642698407173157,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.177577093243599,0.0,0.0,0.0,0.0,-0.155359894037247,0.0,9.72361469268799,0.0,0.0841490626335144,0.0,1.13807117938995,0.0,0.0,5.44726467132568,2.41421365737915,0.0,0.00510031124576926,2.79835605621338,0.0,5.01995182037354,1.19245004653931,0.0,0.0,0.0,2.04103374481201,0.471404522657394,3.35349273681641,0.0,1.2142448425293,-0.070487879216671,0.0,0.0,1.99655795097351,0.0,1.19245004653931,0.0,0.0,0.0,0.0,0.0,0.0,0.799572467803955,0.0,0.0,2.0,12.0,0.607122421264648
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,6.07438039779663,76.0,0.863933205604553,0.0,0.0,3.76923084259033,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.4045896530151,0.0,0.0,916.039978027344,0.0,0.0,0.020833333954215,0.677049815654755,5.07540988922119,0.0,0.0,0.0,0.0594887882471085,0.0,214.0,0.0,2.0,0.0,3.90834641456604,0.0,0.120451420545578,18.268913269043,0.0,0.0,2.31221318244934,0.0,0.0,0.0,921.848571777344,0.0,17.8272018432617,0.0,1.83155691623688,450.0,0.0,0.0,24.8779563903809,0.0,0.696482062339783,0.0555555559694767,0.0,1.0,25.4913864135742,2.03703689575195,0.450664043426514,0.0,0.0,1033.14611816406,24.1590156555176,0.0,2.74640130996704,0.169980317354202,4.0,0.0,0.182469829916954,1394.52294921875,5.0,0.0,7.68199014663696,0.0,1395.05151367188,0.0,0.0,0.0,0.0,1136.58337402344,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,5.0,0.0,0.0,0.0,0.0,45.060001373291,4.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,1.0,0.865017592906952,0.5,0.0,1.0,5.60977554321289,0.0,0.0,2.0,0.361986547708511,0.0,0.0,0.0,0.0,-0.314765930175781,0.0,12.2925291061401,0.0,0.221973538398743,0.0,1.40864825248718,0.0,0.0,7.4515962600708,2.61187124252319,0.0,-0.104654677212238,1.09283721446991,0.0,6.86248731613159,4.71788215637207,1.0,0.0,0.0,1.8691246509552,0.268245965242386,4.92679405212402,0.0,4.89630651473999,-0.0337714366614819,0.0,0.0,1.56872057914734,0.0,4.26518583297729,2.0,0.0,0.0,0.0,0.0,0.0,2.198317527771,0.0,0.0,0.0,14.0625,1.79931449890137
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,4.48148155212402,62.0,0.868330419063568,0.0,0.0,2.72108840942383,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.14734530448914,0.0,1.30139529705048,0.0,0.0,0.0,0.0,0.0,6.42857313156128,0.0,0.0,205.059997558594,0.0,0.0,0.0240562614053488,0.312949061393738,3.29319500923157,0.0,0.0,0.0,0.0366753078997135,0.0,135.0,0.0,1.0,0.0,2.33381581306458,0.0,0.0496550165116787,16.8178520202637,0.0,0.0,1.4763765335083,0.0,0.0,0.0,555.133056640625,0.0,15.1034860610962,0.25,0.858450591564178,246.0,0.0,0.0,21.5420475006104,0.0,0.466823786497116,0.0680413842201233,0.0,0.0,21.4876613616943,0.0,0.211075484752655,0.0,0.0,628.626892089844,18.4560260772705,0.0,0.0,0.0781631097197533,5.0,0.0,0.146608799695969,830.966979980469,4.70043992996216,0.0,0.0,0.0,761.833862304688,0.0,0.0,0.0,0.0,480.485900878906,0.428571432828903,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,97.4599990844727,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.731397449970245,1.65096366405487,1.0,1.0,6.83080291748047,0.0,0.0,0.0,0.273471415042877,0.0,0.0,0.0,0.0,-0.0995837524533272,0.0,10.0080718994141,0.0,0.0233176965266466,0.0,1.20511829853058,0.0,0.0,6.01974439620972,2.486496925354,0.0,-0.0592423751950264,0.551549732685089,0.0,5.70230436325073,3.18600940704346,0.0,0.0,0.0,0.561210513114929,0.398974478244781,4.07534074783325,3.0,3.51411080360413,0.036413986235857,0.0,0.0,0.494060397148132,0.0,3.05712747573853,3.0,0.0,0.0,0.0,0.0,0.0,1.92928433418274,0.0,0.0,0.0,11.0769233703613,1.22185516357422
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,7.69526624679565,92.0,1.52085471153259,0.0,5.0,4.5,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.2526407241821,0.0,0.0,1102.05004882812,0.079056940972805,0.0,0.0799579620361328,0.677426218986511,7.06551456451416,1.0,0.0,0.0,0.100718222558498,0.0,280.0,0.0,1.0,0.0,5.35523653030396,0.0,0.0786107331514359,35.9199523925781,0.0,0.0,3.65130186080933,0.0,0.0,0.144337564706802,1304.86437988281,0.0,25.3985843658447,0.0,2.66158413887024,721.0,0.0,0.0,35.6617698669434,0.0,1.52466058731079,0.170103460550308,0.0,1.0,35.6408004760742,0.0,1.00441408157349,0.0,0.0,1477.19299316406,42.4930610656738,1.0,1.90865612030029,0.518423974514008,6.0,0.0,0.234292045235634,1940.74572753906,5.24792766571045,0.0,0.718608200550079,1.0,1833.34228515625,0.0,0.0,0.0,0.0,1696.07177734375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.614713251590729,9.37767028808594,1.0,0.0,11.8114175796509,0.0,0.0,4.0,0.386661142110825,0.0,0.0,0.0,0.0,-0.240159466862679,0.0,13.6649255752563,0.0,0.0162620153278112,0.0,1.03125095367432,1.0,0.0,9.20270824432373,2.16528463363647,2.0,0.082661084830761,1.22619640827179,0.0,7.84785556793213,3.51384210586548,1.0,0.0,0.0,1.72813856601715,0.164266422390938,6.14264965057373,0.0,4.36996507644653,-0.103683397173882,0.0,0.0,1.8248518705368,0.0,5.03637409210205,3.0,0.0,0.0,0.0,0.0,0.0,3.3944194316864,0.0,0.0,0.0,15.3900003433228,2.46581244468689
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,1.06290197372437,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.462910056114197,0.0,0.0,10.7127532958984,0.0,0.0,0.0,0.0,0.0,0.0,81.0053176879883,0.0,3.95173740386963,0.0,0.0,4.0,0.0,0.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.6020469665527,0.0,1.0,1.0,0.0,0.0,0.0,0.0,23.3460159301758,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.716221928596497,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,0.0,0.0,-0.0112892696633935,0.0,2.70710682868958,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,4.02216053009033,66.0,1.1527236700058,0.0,0.0,1.91999995708466,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.38110160827637,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.80516195297241,0.0,0.0,285.029998779297,0.0,0.0,0.0518340393900871,0.257319629192352,3.91012239456177,0.0,0.0,0.0,0.068462461233139,0.0,130.0,0.0,2.0,0.0,2.75538396835327,0.0,0.0534484498202801,14.9089260101318,0.0,0.0,1.96331775188446,2.0,0.0,0.0,698.903930664062,0.0,15.2731170654297,0.0,1.3675183057785,226.0,0.0,0.0,20.7710227966309,0.0,0.900191307067871,0.151374712586403,0.0,0.0,20.8269233703613,0.0,0.399133712053299,0.0,0.0,813.083618164062,17.4911079406738,0.0,0.0,0.210860431194305,8.0,0.0,0.24254684150219,1100.84362792969,4.70043992996216,0.0,0.0,0.0,1024.65747070312,0.0,0.0,0.0,0.0,652.684997558594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.840919554233551,8.73702907562256,0.0,0.0,10.127366065979,0.0,0.0,0.0,0.0570435300469398,0.0,0.0,0.0,0.0,0.000557311635930091,0.0,9.25914859771729,0.0,-0.0162229556590319,0.0,0.772165536880493,0.0,0.0,6.2876935005188,1.88458144664764,0.0,-0.0115078771486878,0.584611296653748,0.0,5.54716634750366,3.02254009246826,0.0,0.0,0.0,0.79638934135437,0.259679704904556,4.48649168014526,2.0,4.2090048789978,-0.00129119679331779,0.0,0.0,0.87075275182724,0.0,3.81595873832703,7.0,0.0,0.0,0.0,0.0,0.0,3.07484126091003,0.0,0.0,0.0,9.55102062225342,1.70910620689392
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,5.91499996185303,72.0,0.893950521945953,0.0,1.0,3.81096410751343,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.47770118713379,0.0,0.0,415.059997558594,0.0707106813788414,0.0,0.067430354654789,0.301312297582626,4.9884729385376,1.0,0.0,0.0,0.032022051513195,0.0,228.0,0.0,0.0,0.0,3.46341633796692,0.0,0.0,23.3421745300293,0.0,0.0,2.16759896278381,0.0,0.0,0.144337564706802,898.305236816406,0.0,21.3062553405762,0.0,1.3986439704895,411.0,0.0,0.0,28.3607444763184,0.0,0.644287526607513,0.20412415266037,0.0,0.0,18.7186870574951,0.0,0.269269406795502,0.0,0.0,993.48828125,20.6632518768311,0.0,0.0,0.149924233555794,6.0,0.0,0.131094351410866,1223.16967773438,4.90689039230347,0.0,0.0,0.0,915.996765136719,0.0,0.0,0.0,0.0,806.70068359375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,,1.0,2.16745042800903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.790728747844696,5.69588470458984,1.0,2.0,5.75657844543457,0.0,0.0,1.0,0.257276147603989,0.0,0.0,0.0,0.0,-0.151150017976761,0.0,10.5102252960205,0.0,0.0412155240774155,0.0,0.696923434734344,0.0,0.0,7.34333658218384,1.14638590812683,0.0,0.0456386096775532,0.419836312532425,0.0,6.23109436035156,1.91570425033569,0.0,0.0,0.0,0.503469109535217,0.0,4.67089414596558,0.0,1.96180355548859,-0.164017975330353,0.0,0.0,0.357917159795761,0.0,3.90320348739624,5.0,0.0,0.0,0.0,0.0,0.0,2.43085741996765,0.0,0.0,0.0,11.484375,1.33397555351257
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.3950617313385,60.0,0.222222223877907,0.0,0.0,1.5625,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.12546539306641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.80336093902588,0.0,0.0,12.0600004196167,0.0,0.0,0.015625,0.85042005777359,4.90168046951294,0.0,0.0,0.0,0.106302507221699,0.0,102.0,0.0,0.0,0.0,4.15168046951294,0.0,0.482142865657806,58.2765197753906,0.0,0.0,4.0044116973877,0.0,0.0,0.0,1112.02917480469,0.0,23.7104244232178,0.0,2.00220584869385,174.0,0.0,0.0,41.4208488464355,0.0,1.00110292434692,0.0370370373129845,0.0,0.0,90.6973724365234,0.0,0.45367643237114,0.0,0.0,1287.06384277344,69.986946105957,0.0,0.0,0.120535716414452,6.0,0.0,0.222222223877907,1797.39135742188,4.58496236801147,0.0,0.0,0.0,1744.31628417969,0.0,0.0,0.0,0.0,845.620544433594,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.374626159667969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.189304560422897,0.0,0.0,0.0,0.0,-3.46944695195361e-18,0.0,9.46410179138184,0.0,-0.0946522802114487,0.0,1.15470051765442,0.0,0.0,5.46410179138184,3.64273452758789,6.0,-0.0473261401057243,2.77899146080017,0.0,5.154700756073,4.97606754302979,0.0,0.0,0.0,3.65978360176086,0.666666686534882,4.97606754302979,0.0,7.01965713500977,3.46944695195361e-18,0.0,0.0,4.78164720535278,0.0,2.87293410301208,0.0,0.0,0.0,0.0,0.0,0.0,1.65868926048279,0.0,0.0,0.0,10.0833330154419,0.829344630241394
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,12.4592590332031,154.0,2.49477934837341,0.0,0.0,8.6982250213623,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.98217487335205,0.0,1.42381393909454,0.0,0.0,0.0,1.8318430185318,0.0,15.658763885498,0.0,0.0,1006.15997314453,0.0,0.0,0.0422115363180637,0.827982544898987,8.6140718460083,1.0,0.0,0.0,0.0562153607606888,0.0,704.0,0.0361295826733112,1.0,0.0,6.05782175064087,0.0,0.120112083852291,49.9971656799316,0.0,0.0,3.87954211235046,0.0,0.0,0.0,1746.84399414062,0.0104297120124102,47.0432205200195,0.0,2.63299870491028,2872.0,0.0,0.0,66.2425689697266,0.0,1.57254135608673,0.151374712586403,0.0,0.0,65.1478652954102,0.0,0.821957111358643,0.0,0.0,2029.23486328125,78.1131744384766,0.0,0.846259415149689,0.40568420290947,6.0,0.0,0.234116762876511,2839.3603515625,5.95419645309448,0.0,1.32432758808136,0.0,2918.36889648438,0.0,0.0,0.0,0.0,2872.54711914062,0.5,0.0,0.0,0.0,0.0,0.382096260786057,0.0,0.0,0.0,0.0,46.0,1.0,0.0,0.0,0.0,0.0,154.190002441406,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.880033791065216,3.10826730728149,3.0,2.0,9.16432857513428,0.0,0.0,0.0,1.45464694499969,2.0,0.0,0.0,0.0,-1.18726825714111,0.0,23.1814346313477,0.0,0.988088190555573,0.0,3.25765705108643,2.0,0.0,14.5120763778687,4.76305818557739,0.0,-0.931849837303162,1.39180076122284,0.20412415266037,14.038197517395,8.52832508087158,3.0,0.0,4.0,1.88547956943512,0.428855359554291,9.41777324676514,3.0,10.9171991348267,0.804948806762695,0.0,0.0,1.98734414577484,0.0833333358168602,8.42908096313477,5.0,0.0,0.0,0.0,0.0,0.0,5.84530067443848,0.0,0.0,0.0,27.24609375,4.29439067840576
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,10.5081214904785,164.0,2.86434149742126,0.0,0.0,6.53333330154419,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,7.59643507003784,0.0,0.0,0.0,4.08664894104004,0.0,0.534522473812103,0.0,17.4452991485596,0.512891709804535,0.0,1774.07995605469,0.407229274511337,0.0,0.549978196620941,1.72739160060883,9.79046726226807,0.0,0.0,0.16666667163372,0.551956474781036,0.0,802.0,0.180165395140648,1.0,0.0,8.17801570892334,0.547409534454346,0.283230572938919,45.9022827148438,2.0,0.0,5.42592525482178,0.0,0.0,0.496193736791611,1809.13952636719,0.105062037706375,38.523738861084,0.0,3.28058481216431,2982.0,0.0,1.0,59.7523536682129,0.0,2.18721675872803,1.08287715911865,0.0,0.0,64.0767974853516,0.5,1.15254080295563,0.0,0.0,2135.46630859375,53.4645805358887,0.0,2.62408518791199,0.59084278345108,13.0,0.0,1.33655846118927,2785.6416015625,5.95419645309448,0.0,3.7276782989502,1.0,2722.4501953125,0.0,1.0,0.0,1.78885436058044,2581.1298828125,0.5,0.0,0.0,0.0,0.25,0.200000002980232,0.0,0.0,2.0,0.0,45.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.926299393177032,12.9015808105469,1.0,2.0,18.8104515075684,0.0,0.0,3.0,0.813556492328644,0.0,0.0,2.62383675575256,0.0,-0.402275860309601,0.0,22.8111896514893,0.0,-0.0640037804841995,0.0,3.6721932888031,3.0,0.0,14.5350608825684,6.26239585876465,1.0,0.162132665514946,2.65281128883362,0.455341815948486,14.3701820373535,7.57810211181641,2.0,0.0,3.0,2.64596772193909,0.977823317050934,10.7517795562744,1.0,9.41362380981445,-0.106892615556717,0.0,0.0,2.83434271812439,0.340206921100616,7.99652194976807,9.0,0.0,0.0,0.0,0.0,0.0,6.24100828170776,0.0,0.0,0.0,25.6198348999023,4.09077978134155
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.51999998092651,36.0,0.0,0.0,0.0,1.79999995231628,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.57718801498413,0.0,0.0,88.0199966430664,0.0,0.0,0.0277777779847383,0.377964466810226,2.95526051521301,0.0,0.0,0.0,0.0629940778017044,0.0,58.0,0.0,0.0,0.0,2.30930733680725,0.0,0.0,23.4255065917969,0.0,0.0,1.30749583244324,0.0,0.0,0.0,452.600219726562,0.0,11.9034748077393,0.0,0.681525647640228,62.0,0.0,0.0,17.8069496154785,0.0,0.59917026758194,0.0833333358168602,0.0,0.0,14.8069496154785,0.0,0.125988155603409,0.0,0.0,480.79052734375,5.90347480773926,0.0,0.0,0.0,6.0,0.0,0.16666667163372,564.630737304688,4.0,0.0,0.0,0.0,375.508026123047,0.0,0.0,0.0,0.0,101.468994140625,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.551628649234772,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0509229935705662,0.0,0.0,0.0,0.0,-0.0152897946536541,0.0,5.98312759399414,0.0,-0.00233003846369684,0.0,0.577350258827209,0.0,0.0,3.78769373893738,0.816496610641479,2.0,-0.00136178592219949,0.436435788869858,0.0,3.3650438785553,0.760079681873322,0.0,0.0,0.0,0.344206035137177,0.0,2.30453038215637,0.0,1.13807117938995,-0.0231314580887556,0.0,0.0,0.499412149190903,0.0,1.4267463684082,4.0,0.0,0.0,0.0,0.0,0.0,1.30473780632019,0.0,0.0,0.0,6.125,0.333333343267441
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,5.36507940292358,72.0,0.699505209922791,0.0,0.0,3.5,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.79836463928223,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,9.89744091033936,0.0,0.0,274.059997558594,0.0,0.0,0.020833333954215,0.720471560955048,5.08912324905396,0.0,0.0,0.0,0.0793735086917877,0.0,181.0,0.0,0.0,0.0,4.01665639877319,0.0,0.167235270142555,40.4616661071777,0.0,0.0,2.64384078979492,0.0,0.0,0.0,930.577270507812,0.0,22.1835803985596,0.0,1.41685914993286,374.0,0.0,0.0,35.4774436950684,0.0,1.00280737876892,0.0555555559694767,0.0,0.0,46.2324714660645,0.0,0.445324182510376,0.0,0.0,1047.67028808594,34.4479637145996,0.0,0.447213590145111,0.17229925096035,6.0,0.0,0.205950379371643,1391.07458496094,4.90689039230347,0.0,2.00414514541626,1.0,1304.79309082031,0.0,0.0,0.0,0.0,897.978942871094,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.893836438655853,0.333333343267441,1.0,1.0,6.03235626220703,0.0,0.0,1.0,0.447163045406342,0.0,0.0,0.0,0.0,-0.157512053847313,0.0,11.5854215621948,0.0,-0.194338232278824,0.0,1.44280898571014,1.0,0.0,6.9135913848877,3.19981026649475,3.0,0.164240017533302,1.36522090435028,0.0,6.62033891677856,2.98479056358337,1.0,0.0,0.0,1.24924266338348,0.520220041275024,5.00685262680054,1.0,4.72616195678711,-0.00204457435756922,0.0,0.0,1.73380899429321,0.0,3.03159093856812,2.0,0.0,0.0,0.0,0.0,0.0,2.52105569839478,0.0,0.0,0.0,13.0666666030884,1.43489241600037
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,9.97229957580566,132.0,2.8011519908905,0.0,1.0,5.99728393554688,0.0,0.0,0.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.95735359191895,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,15.0645732879639,0.0,0.0,1375.06994628906,0.0,0.0,0.0662677958607674,0.672832727432251,8.46217250823975,0.0,0.0,0.0,0.094033494591713,0.0,710.0,0.0,0.0,0.0,5.86330652236938,0.0,0.0363085232675076,37.5306053161621,0.0,0.0,3.6948127746582,2.0,0.0,0.0,1497.61169433594,0.0,32.9411239624023,0.0,2.40124607086182,2011.0,0.0,0.0,47.5494422912598,0.0,1.60073208808899,0.219416096806526,0.0,0.0,47.8535308837891,0.200000002980232,0.746604859828949,0.0,0.0,1709.32800292969,39.8816719055176,0.0,2.49999976158142,0.442419350147247,12.0,0.0,0.426455110311508,2289.68432617188,5.70043992996216,0.0,2.48815250396729,1.0,2235.75927734375,0.0,0.0,0.0,0.0,1836.17663574219,0.470588237047195,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,0.0,0.0,38.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.911017060279846,7.44107437133789,3.0,1.0,17.6330165863037,0.0,0.0,3.0,0.740772068500519,2.0,0.0,0.0,0.0,-0.395265847444534,0.0,18.5182971954346,0.0,-0.152308851480484,0.0,1.7057853937149,1.0,0.0,12.5460453033447,3.5709273815155,1.0,0.277015149593353,1.03859579563141,0.0,11.2188606262207,4.87999296188354,3.0,0.0,0.0,1.22557258605957,0.25,9.03736305236816,1.0,6.86026287078857,-0.149510130286217,0.0,0.0,1.36988759040833,0.0,7.10737991333008,8.0,0.0,0.0,0.0,0.0,0.0,5.91156578063965,0.0,0.0,0.0,20.7270412445068,3.66904950141907
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,2.34375,30.0,0.0,0.0,5.0,1.5,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.69023466110229,0.0,0.0,358.010009765625,0.0,0.0,0.102062076330185,0.16666667163372,3.14982986450195,0.0,0.0,0.0,0.0589255653321743,0.0,45.0,0.0,0.0,0.0,2.39809012413025,0.0,0.0,7.35998821258545,0.0,0.0,1.64982986450195,0.0,0.0,0.0,327.382263183594,0.0,7.16618537902832,0.0,1.13416683673859,42.0,0.0,0.0,8.33237075805664,0.0,0.779039084911346,0.102062076330185,0.0,0.0,5.33237028121948,0.0,0.117851130664349,0.0,0.0,338.857635498047,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.102062076330185,374.345489501953,3.80735492706299,0.0,0.0,6.0,222.997207641602,0.0,0.0,0.0,0.0,36.6865196228027,0.25,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.473668783903122,6.08364343643188,0.0,0.0,3.04182171821594,0.0,0.0,0.0,0.0269772820174694,0.0,0.0,0.0,0.0,-0.00865923427045345,0.0,5.11288404464722,0.0,-0.00447217142209411,0.0,0.288675129413605,1.0,0.0,3.3938467502594,0.40824830532074,0.0,-0.000343292398611084,0.235702261328697,0.0,2.74318218231201,0.433012694120407,0.0,0.0,0.0,0.25,0.0,1.89384686946869,0.0,0.40824830532074,-1.39431194838835e-05,0.0,0.0,0.235702261328697,0.0,1.30671286582947,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,0.0,5.14285707473755,0.20412415266037
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,4.67999982833862,68.0,0.472422391176224,0.0,0.0,4.3878116607666,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,1.5,0.0,0.0,0.0,1.5,0.0,7.84846973419189,0.0,0.0,394.070007324219,0.0,0.0,0.0240562614053488,0.565622448921204,4.43060493469238,1.0,0.0,0.0,0.0499732792377472,0.0,170.0,0.0263853166252375,1.0,0.0,3.26190948486328,0.0,0.0416666679084301,23.9456043243408,0.0,0.200000002980232,1.67259275913239,0.0,0.0,0.0,789.323608398438,0.0,25.1114349365234,0.0,1.00856387615204,323.0,0.0,0.0,27.7571105957031,0.0,0.623534619808197,0.0680413842201233,0.0,0.0,20.8252925872803,0.0,0.313660830259323,0.0,0.0,859.956176757812,17.8306789398193,0.0,1.04004192352295,0.0884123668074608,5.0,0.0,0.184195280075073,1144.84313964844,4.80735492706299,0.0,1.65096366405487,0.0,945.917175292969,0.0,0.0,0.0,0.0,681.85009765625,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,110.029998779297,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.846672356128693,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.298336118459702,0.0,0.0,0.0,0.0,-0.236037582159042,0.0,10.7675848007202,0.0,0.0752434656023979,0.0,2.25170421600342,0.0,0.0,6.38282871246338,2.110426902771,0.0,0.0536388121545315,0.610434114933014,0.353553384542465,6.75492286682129,2.52277731895447,1.0,0.0,0.0,0.623062372207642,0.117851130664349,3.87427687644958,2.0,3.0443069934845,-0.0475464202463627,0.0,0.0,0.652079582214355,0.0,2.77535319328308,3.0,0.0,0.0,0.0,0.0,0.0,2.10221409797668,0.0,0.0,0.0,12.0714282989502,1.44199883937836
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,5.77777767181396,64.0,1.00191926956177,0.0,0.0,3.27272725105286,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,7.9423942565918,0.0,0.0,394.040008544922,0.0,0.0,0.0277777779847383,0.25,3.9543604850769,0.0,0.0,0.0,0.0277777779847383,0.0,184.0,0.0,2.0,0.0,2.56051349639893,0.0,0.0277777779847383,17.0978755950928,0.0,0.0,1.72709548473358,0.0,0.0,0.0,627.04638671875,0.0,15.9925518035889,0.0,0.978095650672913,327.0,0.0,0.0,20.8773059844971,0.0,0.57672393321991,0.0833333358168602,0.0,0.0,22.3209190368652,0.111111111938953,0.270205736160278,0.0,0.0,694.000244140625,16.6567363739014,0.0,1.78885436058044,0.146443098783493,4.0,0.0,0.0962250456213951,883.712585449219,4.80735492706299,0.0,2.00788974761963,0.0,839.52197265625,0.0,0.0,0.0,0.0,574.790283203125,0.444444447755814,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,19.0,2.0,0.0,0.0,0.0,0.0,52.5999984741211,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.784767091274261,3.30192732810974,2.0,2.0,8.59655952453613,0.0,0.0,0.0,0.560497939586639,0.0,0.0,0.0,0.0,-0.398015141487122,0.0,10.5520420074463,0.0,0.200271517038345,0.0,0.804737865924835,0.0,0.0,6.68507051467896,2.17851138114929,0.0,-0.0743746683001518,0.50809121131897,0.0,5.44592428207397,2.61734342575073,2.0,0.0,0.0,0.528737425804138,0.235702261328697,4.71387338638306,2.0,2.65258955955505,0.0291616916656494,0.0,0.0,0.459544599056244,0.0,2.94971776008606,4.0,0.0,0.0,0.0,0.0,0.0,2.01174688339233,0.0,0.0,0.0,12.0714282989502,1.30858826637268
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,9.42768573760986,146.0,2.74849605560303,0.0,0.0,7.038733959198,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,6.48384094238281,0.0,2.19557762145996,0.0,1.50699305534363,0.0,0.812599003314972,0.0,14.9818801879883,0.0,0.0,765.130004882812,0.0,0.0,0.0481125228106976,1.25786304473877,8.51706409454346,0.0,0.0,0.0,0.0817336365580559,0.0,588.0,0.0781292915344238,2.0,0.0,6.66270399093628,0.0,0.118116065859795,51.7134284973145,0.0,0.0,3.72386336326599,0.0,0.0,0.0,1668.76000976562,0.00449957698583603,44.0287208557129,0.0,2.46102857589722,2154.0,0.0,0.0,62.6876525878906,0.0,1.58153247833252,0.136082768440247,0.0,0.0,62.3683853149414,0.0,0.81821471452713,0.0,0.0,1928.88525390625,63.2957305908203,0.0,0.792028784751892,0.467776983976364,10.0,0.0,0.276854544878006,2724.533203125,5.80735492706299,0.0,1.16361248493195,0.0,2691.50561523438,0.0,0.0,0.0,0.0833333358168602,2528.32861328125,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,43.0,1.0,0.0,0.0,0.0,0.0,118.480003356934,6.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.832851707935333,4.52188587188721,1.0,1.0,14.4383792877197,0.0,0.0,1.0,0.753110826015472,0.0,0.0,1.46579539775848,0.0,-0.371339350938797,0.0,21.27565574646,0.0,0.121464982628822,0.0,4.51871728897095,0.0,0.0,12.7756938934326,5.68117904663086,1.0,-0.0368135124444962,1.48486232757568,0.642228543758392,13.8419399261475,8.07079792022705,1.0,0.0,3.0,1.75102126598358,0.838727176189423,8.79303169250488,4.0,10.8452682495117,-0.245803594589233,0.0,0.0,1.94033169746399,0.144337564706802,7.15690565109253,6.0,0.0,0.0,0.0,0.0,0.0,5.58405637741089,0.0,0.0,0.0,24.2711067199707,3.66032886505127
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,11.4075002670288,140.0,2.59251117706299,0.0,3.0,7.33506965637207,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.9222846031189,0.0,0.0,0.0,1.32402980327606,0.0,0.0,0.0,16.8516178131104,0.0,0.0,2608.03002929688,0.0,0.0,0.087630569934845,1.36241543292999,9.69602966308594,0.0,0.0,0.0,0.0693057775497437,0.0,814.0,0.176776692271233,2.0,0.0,7.39659214019775,0.0,0.201184466481209,30.3234062194824,0.0,0.0,4.55578422546387,0.0,0.0,0.0,1737.19714355469,0.0589255653321743,31.9925518035889,0.0,2.99976396560669,2492.0,0.0,1.0,42.988826751709,0.0,1.84432637691498,0.268728733062744,0.0,0.0,42.6530113220215,0.595275402069092,1.02273321151733,0.0,0.0,1961.212890625,36.6567344665527,0.0,7.11540079116821,0.603829324245453,16.0,0.0,0.290612131357193,2588.88305664062,5.80735492706299,0.0,2.53436899185181,0.0,2489.35864257812,0.0,0.0,0.0,1.56827390193939,2123.67895507812,0.5,0.0,0.0,0.0,0.0,0.400594353675842,0.0,0.0,1.0,0.0,39.0,3.0,0.0,0.0,0.0,0.0,27.6900005340576,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.652463972568512,21.7277736663818,0.0,0.0,18.0246696472168,0.0,0.0,6.0,0.433087289333344,0.0,0.0,3.39004015922546,0.0,-0.223544538021088,0.0,19.8217792510986,0.0,-0.0238341130316257,0.0,2.01131105422974,0.0,0.0,13.564811706543,3.74524021148682,0.0,0.0377779640257359,1.82908844947815,0.20412415266037,12.0255289077759,5.30019283294678,3.0,0.0,0.0,2.1013240814209,0.348461717367172,9.36515808105469,0.0,5.92872953414917,-0.0549494549632072,0.0,0.0,1.89715969562531,0.102062076330185,7.46414279937744,13.0,0.0,0.0,0.0,0.0,0.0,5.6310772895813,0.0,0.0,0.0,22.6800003051758,3.70964646339417
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.80622839927673,58.0,0.420854866504669,0.0,0.0,2.25,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.53277564048767,0.0,0.5,0.0,0.0,0.0,0.0,0.0,7.26354789733887,0.0,0.0,124.059997558594,0.0,0.0,0.020833333954215,0.511299014091492,3.66602420806885,0.0,0.0,0.0,0.0685906410217285,0.0,110.0,0.0,0.0,0.0,2.89460110664368,0.0,0.106913715600967,29.6944217681885,0.0,0.0,1.90005350112915,0.0,0.0,0.0,671.283203125,0.0,17.3427772521973,0.200000002980232,1.15187275409698,188.0,0.0,0.0,26.910343170166,0.0,0.591205477714539,0.0555555559694767,0.0,0.0,31.6846027374268,0.0,0.284130305051804,0.0,0.0,759.587097167969,29.1615123748779,0.0,0.0,0.0723724663257599,6.0,0.0,0.198741674423218,1009.60852050781,4.58496236801147,0.0,0.0,0.0,904.378234863281,0.0,0.0,0.0,0.0,485.589569091797,0.333333343267441,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,60.1599998474121,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.563072204589844,0.5,0.0,0.0,5.11154460906982,0.0,0.0,0.0,0.135993793606758,0.0,0.0,0.0,0.0,0.000715754518751055,0.0,9.30096530914307,0.0,-0.0212455000728369,0.0,1.16385459899902,0.0,0.0,5.51974439620972,2.66998910903931,2.0,-0.033577099442482,0.94173264503479,0.0,5.28918552398682,2.97765898704529,0.0,0.0,0.0,1.09986865520477,0.438832193613052,4.08701467514038,2.0,4.23471641540527,-0.0715056657791138,0.0,0.0,1.14176058769226,0.0,2.58578085899353,2.0,0.0,0.0,0.0,0.0,0.0,1.98182582855225,0.0,0.0,0.0,10.0833330154419,1.08014357089996
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,11.4075002670288,138.0,2.25767683982849,0.0,1.0,7.65052080154419,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.03232908248901,0.0,1.31037068367004,0.0,0.0,0.0,1.73205077648163,0.0,15.699312210083,0.0,0.0,1453.11999511719,0.0,0.0,0.0422115363180637,0.840790271759033,8.61942958831787,1.0,0.0,0.0,0.0517708286643028,0.0,633.0,0.0510949455201626,2.0,0.0,6.16586446762085,0.0,0.041490912437439,40.9889869689941,0.0,0.0,3.97224426269531,0.0,0.0,0.0,1740.57543945312,0.0,41.7160797119141,0.0,2.69823408126831,2240.0,0.0,0.0,52.1403656005859,0.0,1.69896376132965,0.151374712586403,0.0,0.0,55.3205757141113,0.284218370914459,0.9185471534729,0.0,0.0,1979.82788085938,61.4680061340332,0.0,2.30076956748962,0.492772251367569,5.0,0.0,0.251375645399094,2709.419921875,5.80735492706299,0.0,3.53539276123047,0.0,2685.04223632812,0.0,0.0,0.0,0.0,2642.88720703125,0.5,0.0,0.0,0.0,0.0,0.360562384128571,0.0,0.0,0.0,0.0,41.0,3.0,0.0,0.0,0.0,0.0,,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.74068409204483,4.39190816879272,3.0,2.0,9.80857467651367,0.0,0.0,1.0,1.06620156764984,2.0,0.0,0.0,0.0,-0.779549896717072,0.0,20.7338409423828,0.0,0.59689736366272,0.0,2.64660596847534,0.0,0.0,13.2735185623169,4.00450420379639,0.0,-0.703916966915131,1.22102105617523,0.25,12.1289386749268,7.04836750030518,3.0,0.0,0.0,1.68742859363556,0.164266422390938,8.94894886016846,3.0,8.68505859375,0.746209442615509,0.0,0.0,1.77934956550598,0.0,7.49246788024902,5.0,0.0,0.0,0.0,0.0,0.0,5.39859533309937,0.0,0.0,0.0,24.2711067199707,3.64358472824097
-InChI%3D1S%2FCClN%2Fc2-1-3,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,2.01999998092651,0.0,0.0,0.0,0.0,0.790553510189056,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.253546267747879,0.0,0.0,11.0727415084839,0.0,0.0,0.0,0.0,0.0,0.0,47.3094863891602,0.0,4.11792278289795,0.0,0.0,4.0,0.0,0.0,3.44227266311646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.8861351013184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.36851978302,2.58496260643005,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735851228237152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.127181217074394,0.0,0.0,0.0,0.0,-0.0706582590937614,0.0,2.70710682868958,0.0,0.00706765288487077,0.0,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,7.51300716400146,108.0,2.17678999900818,0.0,1.0,4.26035499572754,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.53261888027191,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.1555290222168,0.0,0.0,876.059997558594,0.0298142395913601,0.0,0.0809346437454224,0.98254805803299,8.24893474578857,0.0,0.0,0.0,0.144024193286896,0.0,346.0,0.0,0.0,0.0,7.12454414367676,0.0,0.176776692271233,29.5519638061523,0.0,0.0,5.94784021377563,0.0,0.0,0.144337564706802,1149.76879882812,0.0,29.3695545196533,0.0,4.53839540481567,925.0,0.0,0.0,41.6260566711426,0.0,3.46967554092407,0.268728733062744,0.0,0.0,39.2444381713867,0.0,2.2895667552948,0.0,0.0,1334.36315917969,33.9027099609375,0.0,0.0,1.40211200714111,5.0,0.0,0.321817278862,1803.46496582031,5.39231729507446,0.0,0.0,7.0,1728.79504394531,0.0,0.0,0.0,0.0,1592.57690429688,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,,14.3924131393433,0.0,1.0,14.4207906723022,0.0,0.0,0.0,0.344862997531891,3.0,3.0,0.0,0.0,-0.186039105057716,0.0,14.6564893722534,0.0,0.0073405560106039,0.0,1.25089049339294,1.0,0.0,10.2203464508057,2.58604741096497,0.0,0.00651648081839085,2.27472257614136,0.0,9.08994293212891,3.69925904273987,0.0,0.0,2.0,3.15866279602051,0.136082768440247,7.41226863861084,0.0,5.05335521697998,0.0237545687705278,0.0,0.0,3.89306855201721,0.0,5.82879686355591,6.0,1.0,0.0,0.0,0.0,0.0,4.62664175033569,0.0,0.0,0.0,15.8790168762207,3.11371231079102
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,3.11111116409302,34.0,0.144337564706802,0.0,0.0,1.79999995231628,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.67120838165283,0.0,0.0,200.0,0.0,0.0,0.0320750139653683,0.0962250456213951,2.60760712623596,0.0,0.0,0.0,0.0185185186564922,0.0,60.0,0.0,1.0,0.0,1.6148077249527,0.0,0.0,8.0,0.0,0.0,1.03527474403381,0.0,0.0,0.0,387.989349365234,0.0,8.0,0.0,0.589121699333191,64.0,0.0,0.0,9.0,0.0,0.335167527198792,0.102062076330185,0.0,0.0,7.0,0.0,0.0823979601264,0.0,0.0,404.009490966797,3.0,1.0,2.00414514541626,0.0261891391128302,6.0,0.0,0.0721687823534012,453.287109375,4.0,0.0,0.5,0.0,327.250152587891,0.0,0.0,0.0,0.0,119.919326782227,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.864949405193329,7.73231601715088,1.0,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,0.0,0.20412415266037,0.0,0.0,3.9318516254425,0.492799282073975,0.0,0.0,0.179152488708496,0.0,2.91228413581848,0.594861328601837,0.0,0.0,0.0,0.174792468547821,0.0,2.30209517478943,0.0,0.492799282073975,0.0,0.0,0.0,0.119434997439384,0.0,1.59538793563843,5.0,0.0,0.0,0.0,0.0,0.0,1.10517168045044,0.0,0.0,0.0,6.125,0.348461717367172
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,9.90397834777832,96.0,1.52387678623199,0.0,5.0,5.28979587554932,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.25141477584839,0.0,0.200000002980232,0.0,0.0,0.0,0.63245552778244,0.0,13.5734367370605,0.0,0.0,1429.05004882812,0.0,0.0,0.0240562614053488,0.462558060884476,7.7458233833313,0.0,0.0,0.0,0.0447789765894413,0.0,296.0,0.0,2.0,0.0,4.81777048110962,0.0,0.0882295519113541,31.3961486816406,0.0,0.0,3.47140550613403,0.0,0.0,0.0,1353.05261230469,0.0,24.7786617279053,0.0,2.40588784217834,888.0,0.0,0.0,32.2727813720703,0.0,1.60089433193207,0.0680413842201233,0.0,1.0,40.1422080993652,0.381571412086487,0.910751640796661,0.0,0.0,1533.67407226562,42.2249526977539,0.0,5.30713558197021,0.45286962389946,4.0,0.0,0.135508760809898,2049.28735351562,5.39231729507446,0.0,3.52267241477966,2.0,2320.94677734375,0.0,0.0,0.0,0.0,2265.66381835938,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,3.0,0.0,0.0,0.0,0.0,46.6100006103516,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.876177489757538,7.29205322265625,2.0,2.0,14.2187824249268,0.0,0.0,6.0,0.542907118797302,0.0,0.0,0.0,0.0,-0.286323249340057,0.0,15.8280630111694,0.0,-0.0641415268182755,0.0,1.10490465164185,0.0,0.0,10.082447052002,2.78817558288574,1.0,0.222382694482803,1.15230226516724,0.0,8.02384567260742,4.64399576187134,1.0,0.0,0.0,1.76410114765167,0.252697080373764,6.61249589920044,2.0,6.87403726577759,-0.224290192127228,0.0,0.0,2.22228002548218,0.0,5.21059322357178,3.0,0.0,0.0,0.0,0.0,0.0,4.04826259613037,0.0,0.0,0.0,19.0476188659668,2.64796280860901
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,6.96320009231567,88.0,1.99047183990479,0.0,2.0,3.99583768844604,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.74492192268372,0.0,0.0,0.0,0.0,0.0,0.5,0.0,11.2510347366333,0.0,0.0,990.059997558594,0.0360843911767006,0.0,0.0818603560328484,0.453836262226105,6.81867361068726,2.0,0.0,0.0,0.114694587886333,0.0,326.0,0.0,0.0,0.0,5.03118896484375,0.0,0.020833333954215,26.7566547393799,0.0,0.0,3.67008090019226,0.0,0.0,0.0962250456213951,1207.44067382812,0.0,24.3329582214355,0.0,2.44198513031006,676.0,0.0,0.0,33.6354637145996,0.0,1.7319929599762,0.272165536880493,0.0,0.0,30.5012989044189,0.0833333358168602,1.05641639232635,0.0,0.0,1369.88317871094,26.6618537902832,0.0,1.94455397129059,0.691300928592682,6.0,0.0,0.415355086326599,1816.08374023438,5.16992521286011,0.0,1.78201687335968,1.0,1636.10144042969,0.0,0.0,0.0,0.0,1359.87475585938,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,2.0,0.0,0.0,0.0,0.0,,3.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.845387399196625,3.76916909217834,0.0,1.0,7.94180536270142,0.0,0.0,2.0,0.420452952384949,0.0,0.0,0.0,0.0,-0.405461221933365,0.0,12.9578189849854,0.0,0.360099762678146,0.0,1.03025674819946,1.0,0.0,8.723876953125,2.09335231781006,0.0,-0.304866284132004,0.842056930065155,0.0,7.42801809310913,3.1781849861145,1.0,0.0,0.0,1.13996815681458,0.0833333358168602,5.9191722869873,0.0,4.05087852478027,0.23638890683651,0.0,0.0,1.31128811836243,0.0,4.6585807800293,3.0,0.0,0.0,0.0,0.0,0.0,3.6934642791748,0.0,0.0,1.0,14.4099721908569,2.60328769683838
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,5.91499996185303,70.0,0.785817086696625,0.0,0.0,3.81096410751343,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,9.74972629547119,0.0,0.0,415.059997558594,0.0,0.0,0.0240562614053488,0.53787088394165,4.80439043045044,0.0,0.0,0.0,0.0653127580881119,0.0,204.0,0.0,0.0,0.0,3.50465774536133,0.0,0.125400274991989,32.6944198608398,0.0,0.0,2.42682385444641,0.0,0.0,0.0,867.3154296875,0.0,20.7858657836914,0.0,1.11445260047913,394.0,0.0,0.0,30.4366092681885,0.0,0.699345469474792,0.0680413842201233,0.0,1.0,38.1765632629395,0.333333343267441,0.341015696525574,0.0,0.0,957.790771484375,22.3388557434082,0.0,1.03570473194122,0.161826550960541,6.0,0.0,0.184195280075073,1227.57019042969,4.90689039230347,0.0,1.66633629798889,0.0,1122.13122558594,0.0,0.0,0.0,0.0,770.507629394531,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,45.060001373291,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.837151050567627,1.65096366405487,0.0,1.0,6.4474196434021,0.0,0.0,0.0,0.352709263563156,0.0,0.0,0.0,0.0,-0.191585466265678,0.0,11.4222850799561,0.0,-0.0297609008848667,0.0,1.14693319797516,0.0,0.0,7.04091262817383,2.66405010223389,2.0,0.108924016356468,1.11230373382568,0.0,6.23216390609741,2.79942178726196,1.0,0.0,0.0,0.889656066894531,0.333333343267441,5.02725315093994,0.0,3.42391967773438,-0.0737990215420723,0.0,0.0,0.936864912509918,0.0,3.03359055519104,3.0,0.0,0.0,0.0,0.0,0.0,2.16881251335144,0.0,0.0,0.0,13.0666666030884,1.33240854740143
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,3.59999990463257,52.0,0.196418553590775,0.0,3.0,2.21453285217285,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.87793493270874,0.0,0.0,851.010009765625,0.0,0.0,0.0680413842201233,0.863500475883484,4.78990936279297,0.0,0.0,0.0,0.137754127383232,0.0,95.0,0.0,0.0,0.0,4.39344358444214,0.0,0.179115906357765,11.7744693756104,3.0,0.0,2.98719000816345,0.0,0.0,0.0,642.672729492188,0.0,11.3320922851562,0.0,2.15188241004944,150.0,0.0,0.0,15.6641836166382,0.0,1.3444105386734,0.0680413842201233,0.0,0.0,14.9962759017944,0.721124768257141,0.915320217609406,0.0,0.0,708.489624023438,11.3283681869507,0.0,2.88884544372559,0.174703046679497,0.0,0.0,0.175366476178169,915.533935546875,4.45943164825439,0.0,4.83966255187988,4.0,795.748779296875,0.0,0.0,0.0,0.0,469.149505615234,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.769012808799744,1.65096366405487,0.0,0.0,6.83080291748047,0.0,0.0,3.0,0.0752622708678246,0.0,0.0,0.0,0.0,-0.0240425206720829,0.0,8.43072128295898,0.0,-0.0120851658284664,0.0,0.993793487548828,4.0,0.0,5.10906076431274,1.83847367763519,0.0,-0.00141777843236923,1.52066850662231,0.0,4.80337953567505,2.72335362434387,0.0,0.0,0.0,1.88056206703186,0.232307806611061,3.35415959358215,0.0,2.77096581459045,-8.63958412082866e-05,0.0,0.0,1.93211650848389,0.0,2.6792049407959,0.0,0.0,0.0,0.0,0.0,0.0,1.46274888515472,0.0,0.0,0.0,9.09090900421143,1.04373681545258
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,6.96320009231567,86.0,1.007479429245,1.0,2.0,4.56599283218384,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.6315879821777,0.0,0.0,535.090026855469,0.0,0.0,0.0161374304443598,1.41261446475983,8.70742702484131,0.0,0.0,0.0,0.0614824593067169,0.0,247.0,0.111803397536278,0.0,0.0,7.02948188781738,0.0,0.112873218953609,55.5998229980469,0.0,0.0,4.97243309020996,0.0,0.0,0.0,1099.60949707031,0.0,38.3745613098145,0.0,3.59452939033508,612.0,0.0,0.0,53.8121948242188,0.0,1.83714950084686,0.0555555559694767,0.0,0.0,63.9124336242676,0.16666667163372,1.00972270965576,0.0,0.0,1237.93249511719,60.8240852355957,0.0,1.83426427841187,0.558323085308075,3.0,0.0,0.205950379371643,1656.39868164062,5.16992521286011,0.0,1.24957597255707,0.0,1641.51721191406,0.0,0.0,0.0,0.0,1381.26000976562,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,82.4800033569336,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.892308473587036,0.57235711812973,2.0,0.0,3.48040437698364,0.0,0.0,4.0,0.571382164955139,1.0,0.0,0.0,0.0,-0.443670034408569,0.0,13.7591485977173,0.0,0.329808801412582,0.0,1.80055010318756,0.0,0.0,8.41483306884766,3.35823965072632,3.0,-0.25175353884697,2.22813415527344,0.176776692271233,7.67812013626099,4.78171539306641,3.0,0.0,0.0,3.04332137107849,0.284517794847488,5.65634155273438,0.0,6.22201204299927,0.0662044435739517,0.0,0.0,3.2469265460968,0.0,4.40707874298096,1.0,0.0,0.0,0.0,0.0,0.0,3.02868127822876,0.0,0.0,0.0,16.0555553436279,1.80924606323242
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,8.39273357391357,116.0,1.78992223739624,0.0,0.0,5.78566741943359,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.75006055831909,0.0,0.0,0.0,1.706374168396,0.0,0.16666667163372,0.0,12.6327209472656,0.0,0.0,1094.06005859375,0.0,0.0,0.0555555559694767,0.706757128238678,6.98101139068604,0.0,0.0,0.0,0.0515406094491482,0.0,419.0,0.0134987309575081,2.0,0.0,5.14271450042725,0.0,0.0661965683102608,29.4150581359863,0.0,0.0,2.89777374267578,0.0,0.0,0.0,1224.83715820312,0.00389674794860184,27.0740013122559,0.0,2.00633978843689,1252.0,0.0,0.0,42.9639701843262,0.0,1.20643925666809,0.16666667163372,0.0,0.0,38.8159103393555,0.5,0.56406170129776,0.0,0.0,1398.60314941406,42.4468231201172,0.0,2.34158778190613,0.29854542016983,10.0,0.0,0.207630321383476,1875.19946289062,5.52356195449829,0.0,2.70870018005371,1.0,1855.22973632812,0.0,0.0,0.0,0.200000002980232,1701.35424804688,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,33.0,2.0,0.0,0.0,0.0,0.0,41.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.799115002155304,7.73910045623779,1.0,1.0,13.9592924118042,0.0,0.0,3.0,0.534758746623993,0.0,0.0,1.81076502799988,0.0,-0.315618097782135,0.0,17.0351696014404,0.0,0.0860730707645416,0.0,2.67215824127197,1.0,0.0,10.7698755264282,3.6280472278595,0.0,0.00443347822874784,0.927522778511047,0.288675129413605,10.6620225906372,5.85896444320679,1.0,0.0,3.0,1.21761894226074,0.497890949249268,7.0639533996582,0.0,8.01988983154297,-0.175160065293312,0.0,0.0,1.21314382553101,0.117851130664349,6.11358737945557,8.0,0.0,0.0,0.0,0.0,0.0,4.64497089385986,0.0,0.0,0.0,19.3263893127441,2.73689436912537
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,8.0222225189209,104.0,1.27455353736877,0.0,0.0,5.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.37222766876221,0.0,0.25,0.0,0.0,0.0,0.0,0.0,11.2339496612549,0.0,0.0,541.070007324219,0.0,0.0,0.0518340393900871,0.539568066596985,6.13524007797241,1.0,0.0,0.0,0.075598880648613,0.0,408.0,0.0,1.0,0.0,4.40555047988892,0.0,0.0397772379219532,33.9857559204102,0.0,0.0,2.74128437042236,0.0,0.0,0.0,1115.69921875,0.0,26.4442329406738,0.0,1.67415964603424,1020.0,0.0,0.0,39.0816497802734,0.0,1.02911341190338,0.151374712586403,0.0,0.0,40.0517578125,0.0,0.438368439674377,0.0,0.0,1262.02917480469,39.5063323974609,0.0,0.0,0.189631953835487,11.0,0.0,0.317625373601913,1647.515625,5.39231729507446,0.0,0.0,0.0,1555.09802246094,0.0,0.0,0.0,0.0,1260.04211425781,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,61.689998626709,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.745951771736145,4.9417290687561,1.0,2.0,12.8046846389771,0.0,0.0,0.0,0.466754287481308,0.0,0.0,0.0,0.0,-0.269379913806915,0.0,15.4054126739502,0.0,0.21894645690918,0.0,1.59969234466553,0.0,0.0,9.96923446655273,3.00305604934692,1.0,-0.349236398935318,0.82417219877243,0.0,9.14257907867432,5.14320707321167,0.0,0.0,2.0,0.906366407871246,0.235702261328697,6.93541383743286,1.0,6.05717945098877,0.270592927932739,0.0,0.0,0.894934296607971,0.0,5.85111379623413,7.0,0.0,0.0,0.0,0.0,0.0,3.80189442634583,0.0,0.0,0.0,17.3553714752197,2.36154246330261
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,6.07438039779663,76.0,1.15188384056091,0.0,1.0,5.26446294784546,0.0,0.0,0.0,0.600000023841858,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.944940805435181,0.0,0.0,0.0,11.5337657928467,0.0,0.0,1281.06005859375,0.0,0.0,0.020833333954215,1.55484712123871,6.87216854095459,4.0,0.0,0.0,0.0452491343021393,0.0,196.0,0.25,0.0,0.0,5.66419172286987,0.0,0.0,23.9276924133301,1.0,0.0,2.72152900695801,0.0,0.0,0.0,1134.984375,0.0,21.0014228820801,0.0,1.92604613304138,452.0,0.0,0.0,29.411584854126,0.0,1.23251724243164,0.0680413842201233,0.0,0.0,24.499979019165,1.99859499931335,0.858242869377136,0.0,0.0,1250.59533691406,28.7498378753662,0.0,1.08712863922119,0.506593585014343,0.0,0.0,0.144337564706802,1630.1513671875,5.0,0.0,3.76471042633057,0.0,1489.47106933594,0.0,0.0,0.0,2.3676643371582,1391.44189453125,0.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,19.0,5.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.772924661636353,0.0,0.0,1.0,0.944940805435181,0.0,0.0,5.0,0.328258574008942,0.0,0.0,0.16666667163372,0.0,-0.335463553667068,0.0,12.1817979812622,0.0,0.381152480840683,0.0,2.17303252220154,2.0,0.0,7.44200134277344,1.77000296115875,0.0,-0.371913105249405,1.01815342903137,0.353553384542465,7.26689052581787,3.24501752853394,0.0,0.0,0.0,1.47036910057068,0.0,4.17532110214233,0.0,3.7614369392395,0.259397923946381,0.0,0.0,1.46226322650909,0.0,3.71286463737488,0.0,0.0,0.0,0.0,0.0,0.0,2.59263896942139,0.0,0.0,1.0,14.0625,1.95772755146027
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,8.44444465637207,94.0,1.07108044624329,0.0,1.0,4.4963264465332,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.67872285842896,0.0,0.200000002980232,0.0,0.0,0.0,1.09204828739166,0.0,12.5967149734497,0.0,0.0,1301.05004882812,0.0,0.0,0.0240562614053488,0.65088826417923,6.38655233383179,0.0,0.0,0.0,0.0588708110153675,0.0,244.0,0.0,2.0,0.0,4.63630247116089,0.0,0.153112486004829,23.4578647613525,0.0,0.0,3.14649605751038,0.0,0.0,0.0,1216.58874511719,0.0,22.4911079406738,0.0,2.18896913528442,754.0,0.0,0.0,30.4872283935547,0.0,1.27129185199738,0.0680413842201233,0.0,1.0,36.760066986084,1.71250033378601,0.611510455608368,0.0,0.0,1395.40124511719,38.1515693664551,0.0,4.37438154220581,0.249587744474411,4.0,0.0,0.175366476178169,1912.32104492188,5.32192802429199,0.0,8.94667816162109,1.0,2129.93041992188,0.0,0.0,0.0,0.0,2010.90954589844,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,32.0,5.0,0.0,0.0,0.0,0.0,55.8400001525879,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.79919421672821,2.31898379325867,2.0,2.0,8.05601978302002,0.0,0.0,4.0,0.675135433673859,0.0,0.0,0.0,0.0,-0.401711314916611,0.0,15.2840929031372,0.0,-0.046521820127964,0.0,1.35748136043549,1.0,0.0,9.43395805358887,3.47563576698303,0.0,0.33311465382576,1.35819792747498,0.0,8.05078029632568,5.68105602264404,2.0,0.0,0.0,2.019127368927,0.472972095012665,6.62723159790039,2.0,8.44493675231934,-0.333760142326355,0.0,0.0,2.47780919075012,0.0,5.11328125,3.0,0.0,0.0,0.0,0.0,0.0,3.59598755836487,0.0,0.0,0.0,18.0499992370605,2.13680672645569
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,7.34999990463257,72.0,1.03473269939423,0.0,0.0,5.77777767181396,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,0.0,0.5,0.0,9.58385372161865,0.0,0.0,721.049987792969,0.0,0.0,0.0277777779847383,0.44160071015358,4.75847434997559,0.0,0.0,0.0,0.0237628296017647,0.0,238.0,0.0,0.0,0.0,3.31377935409546,0.0,0.0,18.6289024353027,0.0,0.0,1.65579080581665,0.0,0.0,0.0,782.190612792969,0.0,18.1595726013184,0.0,0.960492789745331,500.0,0.0,0.0,23.237943649292,0.0,0.639119148254395,0.0833333358168602,0.0,1.0,20.6575717926025,0.512992799282074,0.280723690986633,0.0,0.0,842.194885253906,18.3806686401367,0.0,2.96148872375488,0.151393130421638,6.0,0.0,0.117851130664349,1031.74621582031,5.0,0.0,1.81985867023468,0.0,935.954772949219,0.0,0.0,0.0,0.0,803.711669921875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,3.0,0.0,0.0,0.0,0.0,57.4199981689453,2.0,0.16666667163372,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.973190546035767,4.32963848114014,0.0,1.0,6.45510816574097,0.0,0.0,0.0,0.436180055141449,0.0,0.0,0.0,0.0,-0.383918553590775,0.0,11.9662551879883,0.0,0.294630765914917,0.0,1.10517168045044,0.0,0.0,7.61339235305786,1.53058302402496,0.0,-0.179339334368706,0.40736648440361,0.0,6.61897611618042,1.89444768428802,1.0,0.0,0.0,0.394677221775055,0.0,4.47630262374878,0.0,2.42195320129395,0.0879173949360847,0.0,0.0,0.419073104858398,0.0,3.18331098556519,4.0,0.0,0.0,0.0,0.0,0.0,2.54541063308716,0.0,0.0,0.0,14.0625,1.54065799713135
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,5.96982145309448,90.0,1.06855046749115,0.0,0.0,4.26666688919067,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.31037068367004,1.0,1.0,0.0,12.2618455886841,0.0,0.0,1063.06005859375,0.0,0.0,0.0240562614053488,1.76937770843506,6.32492589950562,1.0,0.0,0.0,0.0491262935101986,0.0,248.0,0.272833198308945,1.0,0.0,5.79555225372314,0.0,0.288575828075409,34.0465621948242,0.0,0.0,3.19294619560242,0.0,0.0,0.0,977.977600097656,0.0833333358168602,30.0952663421631,0.0,1.76651644706726,622.0,0.0,1.0,40.2879829406738,0.0,1.22604632377625,0.0680413842201233,0.0,0.0,40.314338684082,1.89207994937897,0.592036783695221,0.0,0.0,1108.44079589844,37.6660423278809,0.0,3.66545391082764,0.33039590716362,5.0,0.0,0.150174587965012,1537.60034179688,5.16992521286011,0.0,3.71132397651672,0.0,1455.75073242188,0.0,0.0,0.0,2.17637634277344,1159.6171875,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,27.0,5.0,0.0,0.0,0.0,0.0,57.3699989318848,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.791192770004272,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,3.0,0.471000880002975,0.0,0.0,1.31037068367004,0.0,-0.453077703714371,0.0,13.9746913909912,0.0,0.407260537147522,0.0,2.83950853347778,0.0,0.0,8.21547412872314,4.54256200790405,1.0,-0.195565566420555,2.02742528915405,0.465451836585999,8.33525562286377,5.17491149902344,2.0,0.0,0.0,2.00426173210144,0.550863802433014,6.03379964828491,1.0,6.12032604217529,-0.0654670000076294,0.0,0.0,2.23486733436584,0.144337564706802,3.7203311920166,3.0,0.0,0.0,0.0,0.0,0.0,2.9945707321167,0.0,0.0,0.0,16.0555553436279,1.77472567558289
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,9.08734703063965,122.0,2.2046582698822,0.0,5.0,5.01925945281982,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.685006737709045,0.0,0.0,0.0,1.14471423625946,0.0,0.0,0.0,14.2600069046021,0.0,0.0,1657.05004882812,0.0559016987681389,0.0,0.099381260573864,0.928746819496155,8.49998664855957,2.0,0.0,0.0,0.0869406387209892,0.0,456.0,0.0625,2.0,0.0,6.5637903213501,0.0,0.100592233240604,33.1527061462402,0.0,0.365148365497589,4.73718118667603,0.0,0.0,0.144337564706802,1720.64086914062,0.020833333954215,29.308837890625,0.25,3.21455359458923,1341.0,0.0,1.0,40.4543762207031,0.0,2.22136640548706,0.287457466125488,0.0,1.0,39.2329559326172,0.0,1.28171324729919,0.0,0.0,1991.37036132812,36.9735794067383,0.0,0.0,0.766956984996796,10.0,0.0,0.244320973753929,2708.82958984375,5.58496236801147,0.0,0.0,2.0,2660.06323242188,0.0,1.0,0.0,0.0,2493.31762695312,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,1.0,0.0,0.0,0.874534785747528,25.4285526275635,0.0,0.0,12.8416290283203,0.0,0.0,1.0,0.294212251901627,0.0,0.0,5.84407377243042,0.0,-0.133300393819809,0.0,16.8302154541016,0.0,-0.0021117920987308,0.0,1.45105040073395,0.0,0.0,11.7162752151489,3.41798567771912,1.0,-0.0507647804915905,1.75826609134674,0.102062076330185,10.0700387954712,5.31826782226562,0.0,0.0,0.0,2.29368257522583,0.216506347060204,8.53117275238037,0.0,6.4819278717041,0.0489035360515118,0.0,0.0,2.4710488319397,0.0510310381650925,6.69637727737427,9.0,0.0,0.0,0.0,0.0,0.0,5.12962818145752,0.0,0.0,0.0,18.7810649871826,3.20806431770325
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,8.58950614929199,122.0,2.07380795478821,0.0,0.0,6.04640102386475,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.04042720794678,0.0,0.5,0.0,1.38199138641357,0.0,0.816496610641479,0.0,12.9284105300903,0.0,0.0,744.090026855469,0.0,0.0,0.0464116781949997,0.733419120311737,6.94492292404175,0.0,0.0,0.0,0.0607335232198238,0.0,535.0,0.0134987309575081,1.0,0.0,5.08771133422852,0.0,0.0871115773916245,39.6767501831055,0.0,0.0,3.10441184043884,0.0,0.0,0.0,1192.13110351562,0.00449957698583603,31.0220146179199,0.0,1.81282818317413,1565.0,0.0,0.0,50.8040962219238,0.0,1.19936168193817,0.151374712586403,0.0,0.0,50.5209350585938,0.0,0.543087422847748,0.0,0.0,1363.19921875,41.1273612976074,0.0,1.02598559856415,0.304241746664047,8.0,0.0,0.268025726079941,1837.49987792969,5.58496236801147,0.0,1.61683428287506,1.0,1791.27563476562,0.0,0.0,0.0,0.0833333358168602,1477.74194335938,0.5,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.891068935394287,4.55375957489014,3.0,1.0,12.6744508743286,0.0,0.0,2.0,0.851589143276215,1.0,0.0,1.24473977088928,0.0,-0.439231991767883,0.0,17.9054126739502,0.0,-0.0518971160054207,0.0,2.8900158405304,1.0,0.0,11.163722038269,4.80073833465576,1.0,0.075936384499073,1.11066746711731,0.288675129413605,11.1928215026855,5.08550453186035,2.0,0.0,3.0,1.081822514534,0.786566078662872,8.01730346679688,1.0,7.05280017852783,-0.0255056992173195,0.0,0.0,1.20987808704376,0.144337564706802,5.52457904815674,6.0,0.0,0.0,0.0,0.0,0.0,4.73503637313843,0.0,0.0,0.0,20.3136005401611,2.91460776329041
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,5.02422142028809,60.0,0.663434386253357,,1.0,3.32409977912903,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,2.40685200691223,,0.0,0.0,0.0,,0.0,,8.60137176513672,0.0,0.0,328.040008544922,0.0,,0.0240562614053488,0.472573101520538,4.60340785980225,0.0,,0.0,0.0653127580881119,,155.0,0.0,0.0,0.0,3.29439663887024,0.0,0.107142858207226,29.559965133667,0.0,0.0,2.21659779548645,0.0,,0.0,780.319885253906,0.0,17.5679378509521,0.0,1.07499957084656,262.0,,0.0,26.1910629272461,,0.706988573074341,0.0680413842201233,,0.0,32.6824417114258,0.0,0.341370403766632,0.0,0.0,855.311401367188,18.1761169433594,0.0,1.14297616481781,0.169737562537193,6.0,,0.184195280075073,1078.45239257812,4.70043992996216,,0.934275984764099,1.0,948.019287109375,,0.0,,0.0,621.462097167969,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,16.0,1.0,,0.0,,,32.5900001525879,3.0,0.0,,,0.0,,0.0,0.0,,1.0,0.809719264507294,2.14426136016846,1.0,1.0,7.57937431335449,,,1.0,0.186987280845642,0.0,0.0,0.0,,-0.0831747055053711,,9.84493541717529,,-0.00109663745388389,0.0,0.964203774929047,0.0,,6.13022899627686,1.94286894798279,,-0.022501839324832,0.960093557834625,0.0,5.38276815414429,2.12706422805786,,,,0.797893106937408,0.16666667163372,4.13940525054932,,2.76955556869507,0.0105084888637066,,,0.88656210899353,0.0,2.60883259773254,3.0,,0.0,,,0.0,2.00753474235535,,,,11.0769233703613,1.16523063182831
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,12.1427717208862,142.0,2.32803773880005,0.0,1.0,7.57119989395142,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.81609010696411,0.0,0.0,0.0,1.36134612560272,0.0,0.825481832027435,0.0,15.9872226715088,0.0,0.0,1589.08996582031,0.0,0.0,0.0555555559694767,0.684409618377686,8.39499950408936,0.0,0.0,0.0,0.0613085217773914,0.0,668.0,0.0134987309575081,4.0,0.0,5.7998948097229,0.0,0.127899244427681,37.3239860534668,0.0,0.0,3.86300849914551,0.0,0.0,0.0,1548.13269042969,0.00449957698583603,34.8451194763184,0.0,2.43346571922302,2512.0,0.0,0.0,50.6835289001465,0.0,1.55989801883698,0.16666667163372,0.0,0.0,52.4173965454102,0.355689316987991,0.764832019805908,0.0,0.0,1767.92236328125,53.022144317627,0.0,3.95035934448242,0.381192266941071,10.0,0.0,0.196817278862,2355.9296875,5.85798120498657,0.0,4.21094274520874,0.0,2468.00170898438,0.0,0.0,0.0,0.317323595285416,2231.24951171875,0.5,0.0,0.0,0.0,0.0,0.57235711812973,0.0,0.0,1.0,0.0,44.0,3.0,0.0,0.0,0.0,0.0,69.4800033569336,4.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.892799735069275,8.61584568023682,1.0,3.0,15.8731393814087,0.0,0.0,3.0,0.818706035614014,0.0,0.0,1.69659698009491,0.0,-0.407630890607834,0.0,21.4409465789795,0.0,-0.061580378562212,0.0,2.58726644515991,0.0,0.0,13.7734050750732,4.7967700958252,0.0,0.0359046123921871,1.31620895862579,0.288675129413605,12.4442749023438,6.49916553497314,3.0,0.0,3.0,1.49905526638031,0.770685791969299,9.49330711364746,1.0,8.71041011810303,0.20310840010643,0.0,0.0,1.612144947052,0.144337564706802,7.18378400802612,8.0,0.0,0.0,0.0,0.0,0.0,5.76849460601807,0.0,0.0,0.0,25.2622222900391,3.61281490325928
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,6.55401659011841,68.0,0.743387579917908,0.0,4.0,3.81096410751343,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.53277564048767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.95490550994873,0.0,0.0,1234.0400390625,0.0,0.0,0.0240562614053488,0.433186739683151,5.9418625831604,2.0,0.0,0.0,0.0625831782817841,0.0,207.0,0.0,0.0,0.0,4.15121936798096,0.0,0.0984704121947289,16.8544330596924,1.0,0.0,2.90400981903076,0.0,0.0,0.0,874.467224121094,0.0,16.3292026519775,0.0,1.98200595378876,390.0,0.0,0.0,21.6302623748779,0.0,1.24642074108124,0.0555555559694767,0.0,0.0,22.3257579803467,0.421716332435608,0.787663698196411,0.0,0.0,963.383728027344,20.9344120025635,0.0,3.18555998802185,0.294696837663651,0.0,0.0,0.189678534865379,1234.15881347656,4.90689039230347,0.0,3.28384494781494,4.0,1230.81616210938,0.0,0.0,0.0,0.0,967.309692382812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,3.0,0.0,0.0,0.0,0.0,,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.733306705951691,2.02732348442078,0.0,1.0,5.19102096557617,0.0,0.0,5.0,0.266136974096298,0.0,0.0,0.0,0.0,-0.200005933642387,0.0,11.2591485977173,0.0,0.186295419931412,0.0,0.811611413955688,3.0,0.0,7.18507051467896,1.81854486465454,0.0,-0.198853492736816,0.963741898536682,0.0,5.88675594329834,3.08989310264587,0.0,0.0,0.0,1.29813599586487,0.19245009124279,4.45997476577759,0.0,3.77645373344421,0.0895030573010445,0.0,0.0,1.38711190223694,0.0,3.71103000640869,0.0,0.0,0.0,0.0,0.0,0.0,2.44783616065979,0.0,0.0,0.0,13.0666666030884,1.82431471347809
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,9.83364868164062,82.0,0.603553414344788,2.0,5.0,8.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,16.7507877349854,0.0,0.0,1258.09997558594,0.0,0.0,0.0,4.38178062438965,14.4787397384644,0.0,0.0,0.0,0.0,0.0,282.0,0.670820415019989,0.0,0.0,15.9270429611206,0.0,0.0,57.9097175598145,0.0,0.0,13.5658483505249,0.0,0.0,0.0,1357.98132324219,0.0,55.9487342834473,0.0,13.7110996246338,792.0,0.0,0.0,74.1847991943359,0.0,11.2262506484985,0.0,0.0,0.0,61.4398422241211,0.711378633975983,12.0262660980225,0.0,0.0,1475.92126464844,67.8181686401367,0.0,4.36259603500366,6.70454072952271,0.0,0.0,0.0,1821.19775390625,5.24792766571045,0.0,0.0,0.0,1820.50048828125,0.0,0.0,0.0,0.0,1649.79467773438,0.5,0.0,0.0,0.0,0.0,1.44224953651428,0.0,0.0,0.0,0.0,24.0,4.0,0.0,0.0,0.0,0.0,171.320007324219,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.882901430130005,1.89464569091797,0.0,0.0,0.0,0.0,0.0,8.0,0.595385253429413,0.0,0.0,0.0,0.0,-0.470932185649872,0.0,14.7781744003296,0.0,0.397346585988998,0.0,1.85355341434479,0.0,0.0,8.94974708557129,2.87132024765015,0.0,-0.366467952728271,6.58407163619995,0.353553384542465,7.47487354278564,4.62132024765015,4.0,0.0,0.0,11.3550128936768,0.0,4.97487354278564,0.0,3.32582521438599,0.186016753315926,0.0,0.0,11.9540205001831,0.0,4.10615539550781,0.0,0.0,0.0,0.0,0.0,0.0,1.78033006191254,0.0,0.0,2.0,19.0,1.29549515247345
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,7.34999990463257,70.0,0.478822350502014,0.0,1.0,5.77777767181396,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20884418487549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.8436946868896,0.0,0.0,721.059997558594,0.0,0.0,0.0,1.22461128234863,7.03632116317749,0.0,0.0,0.0,0.0,0.0,193.0,0.0,0.0,0.0,6.14688587188721,0.0,0.444055199623108,46.4004707336426,0.0,0.0,3.87249732017517,0.0,0.0,0.0,1268.05029296875,0.0,25.0254306793213,0.0,2.69311714172363,478.0,0.0,0.0,43.0775604248047,0.0,1.10713028907776,0.0,0.0,1.0,53.3813018798828,1.88988161087036,0.616293370723724,0.0,0.0,1361.08178710938,44.2185325622559,0.0,0.800000011920929,0.492122799158096,1.0,0.0,0.0,1662.412109375,5.0,0.0,6.10283517837524,2.0,1628.32788085938,0.0,0.0,0.0,0.0,1375.48559570312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,4.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735301077365875,0.0,1.0,3.0,2.17637634277344,0.0,0.0,5.0,0.303102254867554,0.0,0.0,0.0,0.0,-0.192894443869591,0.0,12.8783149719238,0.0,0.101045526564121,0.0,1.58251559734344,2.0,0.0,7.26863193511963,3.04986238479614,3.0,-0.0436875633895397,2.4761700630188,0.0,6.84131908416748,4.11481142044067,0.0,0.0,0.0,3.21433639526367,0.536491930484772,4.41208791732788,1.0,3.35990405082703,-0.0335948430001736,0.0,0.0,2.6402428150177,0.0,3.13549852371216,0.0,0.0,0.0,0.0,0.0,0.0,1.10313367843628,0.0,0.0,1.0,16.0,0.70104455947876
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,6.84000015258789,104.0,2.08330392837524,0.0,0.0,3.44250011444092,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.29643678665161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.675443649292,0.0,0.0,520.059997558594,0.0,0.0,0.0655555576086044,0.571664392948151,6.58302116394043,0.0,0.0,0.0,0.100771859288216,0.0,372.0,0.0,2.0,0.0,4.8213062286377,0.0,0.123358629643917,36.8654594421387,0.0,0.0,3.36758232116699,0.0,0.0,0.0,1337.90588378906,0.0,27.2881927490234,0.0,2.1705105304718,852.0,0.0,0.0,39.8564071655273,0.0,1.30794787406921,0.25,0.0,0.0,45.4246215820312,0.0,0.587034225463867,0.0,0.0,1548.69799804688,42.3315277099609,0.0,0.0,0.321749895811081,10.0,0.0,0.359116762876511,2093.9970703125,5.32192802429199,0.0,0.0,0.0,2063.58349609375,0.0,0.0,0.0,0.0,1622.25720214844,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,,6.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.802318096160889,6.70422315597534,2.0,0.0,12.4174356460571,0.0,0.0,0.0,0.205220639705658,4.0,0.0,0.0,0.0,-0.0579583048820496,0.0,13.9493827819824,0.0,-0.0761639997363091,0.0,1.07690334320068,0.0,0.0,9.75401973724365,2.88035488128662,2.0,-0.050009161233902,1.19823515415192,0.0,8.52605056762695,4.62608289718628,0.0,0.0,0.0,1.44020092487335,0.328532844781876,7.38314485549927,0.0,6.07457494735718,0.0303353201597929,0.0,0.0,1.44028222560883,0.0,6.09181356430054,8.0,0.0,0.0,0.0,0.0,0.0,4.80068922042847,0.0,0.0,0.0,14.9173555374146,2.78136515617371
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,7.92000007629395,116.0,1.59969186782837,0.0,0.0,4.9886622428894,0.908560276031494,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,6.35979080200195,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,13.5449914932251,0.0,0.0,1175.10998535156,0.0,0.0,0.020833333954215,1.35506510734558,7.52378988265991,0.0,0.0,0.0,0.0460156425833702,0.0,275.0,0.0417188480496407,0.0,0.0,6.34162855148315,0.0,0.310302168130875,35.2145195007324,0.0,0.0,3.63772749900818,0.0,0.0,0.0,1601.95385742188,0.0139062823727727,34.9408378601074,0.56462162733078,2.70903849601746,1042.0,0.0,0.0,45.5904998779297,0.0,1.62452936172485,0.0555555559694767,0.0,1.0,48.3741340637207,1.88988161087036,0.939735293388367,0.0,0.0,1880.13195800781,58.9513359069824,0.0,1.60000002384186,0.491517186164856,6.0,0.0,0.124002821743488,2746.41015625,5.52356195449829,0.0,7.77664518356323,2.0,3009.93505859375,0.0,0.0,0.0,0.0,2990.80493164062,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.0,4.0,0.0,0.0,0.0,0.0,140.059997558594,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.804620862007141,0.5,0.0,0.0,5.60793161392212,0.0,0.0,4.0,0.37146258354187,0.0,0.0,0.0,0.0,-0.0953986644744873,0.0,18.1103668212891,0.0,-0.0313447676599026,0.0,3.33808398246765,2.0,0.0,10.3738040924072,5.45274448394775,0.0,0.0448005571961403,2.14605331420898,0.288675129413605,10.9928312301636,7.7232494354248,0.0,0.0,0.0,2.999183177948,1.05515933036804,7.02354145050049,6.0,11.4156951904297,-0.0466497465968132,0.0,0.0,3.39197254180908,0.144337564706802,5.75495624542236,2.0,0.0,0.0,0.0,0.0,0.0,4.68422794342041,0.0,0.0,0.0,21.043478012085,3.88191843032837
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,9.0,136.0,2.08709526062012,,1.0,5.51770114898682,0.0,,0.0,0.875,0.0,0.0,,0.0,1.0,0.0,,0.16666667163372,5.31624794006348,,0.0,0.0,2.38249540328979,,0.534522473812103,,16.1278419494629,0.512891709804535,0.0,1654.05004882812,0.407229274511337,,0.584890842437744,1.76344215869904,9.14603614807129,0.0,,0.16666667163372,0.644676744937897,,644.0,0.16666667163372,1.0,0.0,7.95922899246216,0.547409534454346,0.193447262048721,43.7489128112793,2.0,0.0,4.81392240524292,0.0,,0.496193736791611,1666.56994628906,0.0962250456213951,33.5639343261719,0.0,3.14340925216675,1945.0,,1.0,51.7153396606445,,2.2006471157074,1.1257266998291,,0.0,41.5564880371094,0.5,1.0022120475769,0.0,0.0,1928.92138671875,44.7920532226562,0.0,2.66794109344482,0.467383503913879,12.0,,1.37706232070923,2411.59497070312,5.70043992996216,,3.33362126350403,0.0,2218.34399414062,,0.0,,2.0,2065.16577148438,0.466666668653488,0.0,,,0.0,0.200000002980232,0.0,,1.0,0.0,34.0,2.0,,0.0,,,35.5299987792969,3.0,0.0,,,0.0,,0.0,0.0,,0.0,0.675468266010284,13.4274263381958,2.0,2.0,16.5227203369141,,,3.0,0.444388508796692,0.0,0.0,1.5474466085434,,-0.260513782501221,,18.7338409423828,,0.089429996907711,0.0,2.38108277320862,2.0,0.0,12.3750476837158,3.77821469306946,,-0.0248885825276375,2.27008318901062,0.16666667163372,11.7762222290039,5.5912127494812,,,,2.46572494506836,0.282117545604706,8.62395191192627,1.0,7.23982620239258,-0.0457441247999668,,,2.89146399497986,0.136082768440247,7.03526210784912,9.0,0.0,0.0,,,0.0,5.55336618423462,,,,20.7270412445068,3.16624927520752
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,7.05078125,108.0,1.37566339969635,0.0,5.0,4.73338222503662,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.844213604927063,0.0,0.0,0.0,13.8732557296753,0.0,0.0,1884.05004882812,0.0559016987681389,0.0,0.067306250333786,2.06355404853821,7.83930349349976,2.0,0.0,0.0,0.0709031298756599,0.0,376.0,0.305901706218719,1.0,0.0,7.28543949127197,0.0,0.849341630935669,30.5671863555908,1.0,0.0,4.57131814956665,0.0,0.0,0.144337564706802,1471.42553710938,0.450818985700607,25.4747428894043,0.0,2.66143131256104,963.0,0.0,1.0,38.2844696044922,0.0,1.82313895225525,0.185395404696465,0.0,1.0,35.4500503540039,1.5,1.1090407371521,0.0,0.0,1678.77221679688,28.3326835632324,0.0,5.41495227813721,0.602760791778564,5.0,0.0,0.193289935588837,2317.80737304688,5.39231729507446,0.0,0.948683321475983,2.0,2112.4228515625,0.0,0.0,0.0,4.24264049530029,1785.0439453125,0.454545468091965,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,29.0,3.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.966881990432739,9.97135829925537,0.0,0.0,6.61037969589233,0.0,0.0,4.0,0.268169939517975,0.0,0.0,5.46608877182007,0.0,-0.138427585363388,0.0,15.5102252960205,0.0,-0.0216099880635738,0.0,2.67547678947449,0.0,0.0,9.80044364929199,5.18705177307129,1.0,0.0330466330051422,3.23851037025452,0.375,9.8298397064209,5.41288042068481,0.0,0.0,0.0,3.0693359375,1.43566012382507,7.26439476013184,0.0,6.30896711349487,-0.00495807779952884,0.0,0.0,3.17492485046387,0.853553414344788,4.77535533905029,4.0,0.0,0.0,0.0,0.0,0.0,3.55136680603027,0.0,0.0,0.0,17.3553714752197,2.27266907691956
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,5.78000020980835,102.0,1.86952304840088,0.0,5.0,2.88000011444092,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.5,0.0,0.0,0.0,11.7990818023682,0.0,0.0,954.070007324219,0.0975683629512787,0.0,0.113880850374699,0.781547605991364,6.8778018951416,2.0,0.0,0.0,0.136699184775352,0.0,286.0,0.0294627826660872,1.0,0.0,5.35858964920044,0.0,0.100940354168415,37.0544090270996,0.0,0.0,3.77241659164429,0.0,0.0,0.269337564706802,1334.40026855469,0.00850517302751541,27.4227561950684,0.0,2.91507625579834,660.0,0.0,0.0,41.9586868286133,0.0,1.63957619667053,0.330660581588745,0.0,1.0,39.6925430297852,0.0,1.09604012966156,0.0,0.0,1578.75598144531,52.5285339355469,0.0,0.0,0.55140894651413,5.0,0.0,0.415894269943237,2251.54858398438,5.24792766571045,0.0,0.0,1.0,2078.9697265625,0.0,0.0,0.0,0.0,1976.88977050781,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.637939214706421,7.40685415267944,0.0,0.0,8.03965854644775,0.0,0.0,3.0,0.556942045688629,0.0,0.0,3.43578338623047,0.0,-0.32766792178154,0.0,13.2946825027466,0.0,-0.036921925842762,0.0,1.45614206790924,0.0,0.0,9.19510746002197,3.19980955123901,2.0,0.112313844263554,1.46335124969482,0.102062076330185,8.42608737945557,5.90913867950439,2.0,0.0,0.0,2.32610321044922,0.260110020637512,6.98735857009888,0.0,7.26711702346802,-0.00995723810046911,0.0,0.0,2.4907500743866,0.0416666679084301,6.16994380950928,3.0,0.0,0.0,0.0,0.0,0.0,3.9836163520813,0.0,0.0,0.0,13.9591836929321,2.98522782325745
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.25,82.0,0.984835684299469,1.0,0.0,4.0,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.5,0.0,0.0,1.0,0.825481832027435,0.0,11.2868919372559,0.0,0.0,569.080017089844,0.0,0.0,0.0240562614053488,1.22706735134125,7.13374519348145,0.0,0.0,0.0,0.0446354746818542,0.0,233.0,0.111803397536278,1.0,0.0,6.25799083709717,0.0,0.0480260848999023,33.0105018615723,0.0,0.0,4.47626686096191,0.0,0.0,0.0,796.617309570312,0.0,32.4600944519043,0.0,2.09586048126221,540.0,0.0,0.0,41.1643333435059,0.0,1.16360104084015,0.0680413842201233,0.0,0.0,37.6506958007812,0.516459047794342,0.720294833183289,0.0,0.0,900.247680664062,31.6485385894775,0.0,2.07639455795288,0.413613945245743,5.0,0.0,0.155437618494034,1205.74035644531,5.08746290206909,0.0,2.36193585395813,0.0,1163.7509765625,0.0,0.0,0.0,0.0,913.38818359375,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,25.0,3.0,0.0,0.0,0.0,0.0,103.730003356934,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.829289317131042,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.470208436250687,0.0,0.0,0.0,0.0,-0.380379468202591,0.0,13.0520420074463,0.0,0.348315328359604,0.0,1.83601915836334,0.0,0.0,7.9148325920105,3.5762243270874,0.0,-0.233015611767769,2.21410799026489,0.176776692271233,7.28612422943115,4.84273242950439,3.0,0.0,0.0,2.25105738639832,0.232307806611061,5.68915414810181,2.0,4.54367780685425,-0.00694260140880942,0.0,0.0,1.68820190429688,0.0,3.9424901008606,3.0,0.0,0.0,0.0,0.0,0.0,2.40138983726501,0.0,0.0,0.0,15.0588235855103,1.72493016719818
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,6.47750854492188,62.0,0.597758710384369,0.0,7.0,3.59183669090271,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.1073045730591,0.0,0.0,1043.03002929688,0.0,0.0,0.102062076330185,0.332189947366714,6.71126556396484,0.0,0.0,0.0,0.0456435456871986,0.0,166.0,0.0,0.0,0.0,4.99203586578369,0.0,0.0912870913743973,21.2622108459473,0.0,0.0,3.62861251831055,0.0,0.0,0.0,964.311828613281,0.0,18.1702175140381,0.0,2.82641243934631,312.0,0.0,0.0,24.3916702270508,0.0,1.89902973175049,0.102062076330185,0.0,1.0,22.8344020843506,0.16666667163372,0.932142496109009,0.0,0.0,1049.00427246094,23.670093536377,0.0,3.22427701950073,0.497749954462051,0.0,0.0,0.0589255653321743,1281.53381347656,4.80735492706299,0.0,1.17348229885101,6.0,1282.19982910156,0.0,0.0,0.0,0.0,1063.06201171875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.763494312763214,7.47801208496094,0.0,1.0,5.72054958343506,0.0,0.0,4.0,0.206883445382118,0.0,0.0,0.0,0.0,-0.173496082425117,0.0,10.3889055252075,0.0,0.13592617213726,0.0,0.538451671600342,1.0,0.0,6.79122352600098,1.4800351858139,0.0,-0.0589711889624596,0.930532336235046,0.0,5.23615217208862,2.53214144706726,0.0,0.0,0.0,1.62101149559021,0.164266422390938,4.20165205001831,1.0,2.84669256210327,-0.0123607590794563,0.0,0.0,1.89332687854767,0.0,3.43205499649048,0.0,0.0,0.0,0.0,0.0,0.0,2.11403369903564,0.0,0.0,1.0,12.0714282989502,1.08106076717377
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,4.03000020980835,0.0,0.0,0.0,1.4578629732132,2.4432008266449,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.31373596191406,0.0,0.0,62.6835975646973,0.0,0.0,0.0,0.0,0.0,0.0,228.361831665039,0.0,12.5561504364014,0.0,0.0,9.0,0.0,0.0,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,194.132553100586,0.0,0.0,0.0,0.0,0.0,0.0,0.0,135.155410766602,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.487032920122147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.0,0.0,0.0,-0.0963552892208099,0.0,3.5773503780365,0.0,0.031750425696373,0.0,0.577350258827209,1.0,0.0,1.73205077648163,0.0,2.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,3.1640625,54.0,0.426776707172394,0.0,0.0,2.5,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,8.2148380279541,0.0,0.0,86.0500030517578,0.0,0.0,0.0215165745466948,1.90415191650391,4.20901727676392,0.0,0.0,0.0,0.035155788064003,0.0,89.0,0.364465743303299,0.0,0.0,4.51179122924805,0.0,0.248977497220039,42.2110023498535,0.0,0.0,1.79692077636719,0.0,0.0,0.0,797.747131347656,0.0941046476364136,19.1393203735352,0.0,1.04569065570831,148.0,0.0,0.0,49.8860397338867,0.0,0.757674813270569,0.0833333358168602,0.0,0.0,30.2516899108887,0.0,0.24280709028244,0.0,0.0,889.320190429688,24.613899230957,0.0,0.0,0.165980935096741,4.0,0.0,0.125,1154.87866210938,4.45943164825439,0.0,0.0,0.0,914.636352539062,0.0,0.0,0.0,0.0,587.211547851562,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.609693706035614,2.38110160827637,1.0,0.0,3.30192732810974,0.0,0.0,1.0,0.240633562207222,1.0,0.0,1.04004192352295,0.0,-0.139710411429405,0.0,8.48312759399414,0.0,-0.0379353202879429,0.0,1.7990380525589,0.0,0.0,4.99901866912842,2.21394371986389,4.0,0.115531235933304,1.43480038642883,0.288675129413605,5.33472633361816,2.48772692680359,0.0,0.0,0.0,1.4123170375824,0.433012694120407,3.16114091873169,0.0,3.2981743812561,-0.0812270641326904,0.0,0.0,1.61534452438354,0.144337564706802,2.22068309783936,3.0,0.0,0.0,0.0,0.0,0.0,1.76329302787781,0.0,0.0,0.0,9.09090900421143,0.662478983402252
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,11.5520000457764,90.0,0.624482095241547,0.0,0.0,9.58579921722412,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.17598414421082,0.0,0.16666667163372,0.0,0.0,0.0,1.15470051765442,0.0,15.0960817337036,0.0,0.0,1024.10998535156,0.0,0.0,0.0,1.16998076438904,8.74017906188965,0.0,0.0,0.0,0.0,0.0,416.0,0.0,0.0,0.0,6.67671966552734,0.0,0.0912870913743973,43.9210891723633,0.0,0.0,3.97332954406738,0.0,0.0,0.0,1341.61596679688,0.0,34.3384819030762,0.0,1.43757474422455,1140.0,0.0,0.0,44.6973533630371,0.0,0.721085786819458,0.0,0.0,2.0,46.1549682617188,2.0482382774353,0.427973181009293,0.0,0.0,1395.75463867188,33.7734718322754,0.0,0.0,0.212782487273216,0.0,0.0,0.0,1618.982421875,5.39231729507446,0.0,5.14380168914795,0.0,1580.68005371094,0.0,0.0,0.0,0.0,1414.15063476562,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,26.0,6.0,0.0,0.0,0.0,0.0,159.699996948242,0.0,0.125,0.0,0.0,1.03279554843903,0.0,0.0,0.0,0.0,2.0,0.790872693061829,0.0,2.0,4.0,0.0,0.0,0.0,2.0,0.605052053928375,0.0,0.0,0.0,0.0,-0.452640533447266,0.0,16.4138488769531,0.0,0.20611684024334,0.0,1.52015936374664,0.0,0.0,9.81096839904785,3.20057320594788,0.0,-0.0712106227874756,1.66264796257019,0.0,8.32637882232666,2.72750449180603,2.0,0.0,0.0,1.13448333740234,0.333333343267441,6.30984163284302,2.0,3.48418974876404,0.17953260242939,0.0,0.0,0.998708009719849,0.0,3.12315368652344,0.0,0.0,0.0,0.0,0.0,0.0,2.3307478427887,0.0,0.0,3.0,21.0,1.4548054933548
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,4.13265323638916,50.0,0.319417029619217,0.0,0.0,2.21453285217285,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.25,0.0,0.0,0.0,0.70710676908493,0.0,6.07311105728149,0.0,0.0,251.029998779297,0.0,0.0,0.0277777779847383,0.17838516831398,3.11745357513428,0.0,0.0,0.0,0.0263114888221025,0.0,99.0,0.0,1.0,0.0,2.00873064994812,0.0,0.0306620299816132,13.3234071731567,0.0,0.0,1.30935895442963,0.0,0.0,0.0,471.500305175781,0.0,12.3283681869507,0.0,0.756208419799805,152.0,0.0,0.0,16.1028366088867,0.0,0.424472123384476,0.0833333358168602,0.0,0.0,16.6567363739014,0.0,0.131597489118576,0.0,0.0,517.327819824219,13.2093982696533,0.0,0.80820620059967,0.0500529184937477,5.0,0.0,0.131445854902267,646.600219726562,4.45943164825439,0.0,1.04004192352295,0.0,574.255432128906,0.0,0.0,0.0,0.0,341.733489990234,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.824077904224396,3.96540641784668,1.0,1.0,5.55315780639648,0.0,0.0,0.0,0.340864390134811,0.0,0.0,0.0,0.0,-0.202411592006683,0.0,8.26758480072021,0.0,0.106573946774006,0.0,0.607487261295319,0.0,0.0,5.25321865081787,1.5687084197998,0.0,-0.161003842949867,0.367900490760803,0.0,4.31112766265869,2.29240942001343,1.0,0.0,0.0,0.404318660497665,0.19245009124279,3.55267763137817,1.0,2.61361408233643,0.117230847477913,0.0,0.0,0.365237325429916,0.0,2.49305462837219,4.0,0.0,0.0,0.0,0.0,0.0,1.62917327880859,0.0,0.0,0.0,9.09090900421143,0.672679245471954
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.841697573661804,1.96396100521088,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.22692251205444,0.0,0.0,27.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,177.885971069336,0.0,8.85521221160889,0.0,0.0,9.0,0.0,0.0,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,105.975578308105,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.623540103435516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.0,0.0,0.0,-0.109680347144604,0.0,3.5773503780365,0.0,0.0365601144731045,0.0,0.577350258827209,1.0,0.0,1.73205077648163,0.0,3.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,6.18549346923828,98.0,1.05802440643311,0.0,0.0,4.23140478134155,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.60639142990112,0.0,0.5,0.0,0.0,0.0,0.0,0.0,11.0421352386475,0.0,0.0,814.070007324219,0.0,0.0,0.0422115363180637,0.870458662509918,6.40692186355591,1.0,0.0,0.0,0.0762082859873772,0.0,306.0,0.0361295826733112,0.0,0.0,5.09433889389038,0.0,0.0830857455730438,28.1166439056396,0.0,0.412740916013718,3.15368890762329,0.0,0.0,0.0,1372.60510253906,0.0120431939139962,29.893159866333,0.0,2.12812280654907,722.0,0.0,0.0,38.7982025146484,0.0,1.27753162384033,0.151374712586403,0.0,0.0,37.8885307312012,0.25,0.815415441989899,0.0,0.0,1568.55883789062,34.2134399414062,0.0,1.73987793922424,0.335400491952896,9.0,0.0,0.309195280075073,2181.29443359375,5.24792766571045,0.0,2.90183520317078,0.0,2038.53979492188,0.0,0.0,0.0,0.0,1713.87609863281,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,2.0,0.0,0.0,0.0,0.0,106.349998474121,5.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.612441122531891,3.12415194511414,0.0,0.0,7.8993673324585,0.0,0.0,2.0,0.347420930862427,2.0,0.0,0.0,0.0,-0.224305689334869,0.0,14.0436058044434,0.0,0.152023047208786,0.0,2.26496386528015,0.0,0.0,8.86501026153564,3.43296551704407,0.0,-0.183246836066246,1.23224484920502,0.20412415266037,8.93297672271729,5.32456398010254,0.0,0.0,0.0,1.48014712333679,0.348461717367172,6.21194410324097,2.0,6.08337831497192,0.144401669502258,0.0,0.0,1.45091581344604,0.102062076330185,5.23253726959229,5.0,0.0,0.0,0.0,0.0,0.0,3.46826529502869,0.0,0.0,0.0,15.3900003433228,2.79305267333984
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,9.27392292022705,124.0,2.69234395027161,0.0,1.0,5.48960304260254,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.1628198623657,0.0,0.16666667163372,0.0,2.9691801071167,0.0,0.0,0.0,15.4648294448853,0.0,0.0,1081.09997558594,0.0,0.0,0.0139754246920347,1.16746771335602,9.48825645446777,0.0,0.0,0.0,0.03891396895051,0.0,315.0,0.0134987309575081,3.0,0.0,7.01187181472778,0.0,0.169986292719841,46.6746520996094,1.0,0.0,4.34520292282104,0.0,0.0,0.0,1735.22204589844,0.00301840808242559,35.5846214294434,0.0,3.13783168792725,1278.0,0.0,0.0,55.6983947753906,0.0,2.4225537776947,0.0453609228134155,0.0,0.0,59.3024444580078,1.03291809558868,1.64914071559906,0.0,0.0,2032.34765625,78.2380828857422,0.0,1.26491105556488,0.941136837005615,2.0,0.0,0.133322894573212,2895.697265625,5.64385604858398,0.0,8.76601886749268,1.0,3412.11279296875,0.0,0.0,0.0,0.671378374099731,3591.3857421875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,43.0,4.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.843711912631989,0.0,2.0,2.0,4.05879878997803,0.0,0.0,4.0,0.857136726379395,1.0,0.0,0.25,0.0,-0.430049121379852,0.0,19.5245800018311,0.0,-0.0663617625832558,0.0,3.19125032424927,2.0,0.0,11.4498138427734,5.19197750091553,0.0,0.26993465423584,1.84358870983124,0.288675129413605,11.3352613449097,8.1011791229248,0.0,0.0,5.0,2.78801798820496,0.822137475013733,7.78815793991089,2.0,13.5869464874268,-0.124661579728127,0.0,0.0,3.97697925567627,0.117851130664349,6.19296550750732,0.0,0.0,0.0,0.0,0.0,0.0,5.5895562171936,0.0,0.0,2.0,23.0400009155273,4.26201963424683
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.3950617313385,60.0,0.222222223877907,0.0,0.0,1.5625,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.12546539306641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.2674617767334,0.0,0.0,192.059997558594,0.0,0.0,0.0370370373129845,1.30930733680725,5.92792224884033,0.0,0.0,0.0,0.251976311206818,0.0,102.0,0.0,0.0,0.0,5.69027423858643,0.0,0.857142865657806,58.2765197753906,0.0,0.0,5.8567099571228,0.0,0.0,0.0,1161.49096679688,0.0,23.7104244232178,0.0,3.38137316703796,174.0,0.0,0.0,41.4208488464355,0.0,1.95223665237427,0.0370370373129845,0.0,0.0,90.6973724365234,0.0,0.998824298381805,0.0,0.0,1349.00231933594,69.986946105957,0.0,0.0,0.28571429848671,0.0,0.0,0.222222223877907,1878.3134765625,4.58496236801147,0.0,0.0,6.0,1810.26770019531,0.0,0.0,0.0,0.0,871.111022949219,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.532800793647766,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.298728197813034,0.0,0.0,0.0,0.0,3.46944695195361e-18,0.0,9.46410179138184,0.0,-0.149364098906517,0.0,1.15470051765442,6.0,0.0,5.46410179138184,3.64273452758789,6.0,-0.0746820494532585,4.48108768463135,0.0,5.154700756073,4.97606754302979,0.0,0.0,0.0,6.42127370834351,0.666666686534882,4.97606754302979,0.0,7.01965713500977,-3.46944695195361e-18,0.0,0.0,9.34938430786133,0.0,2.87293410301208,0.0,0.0,0.0,0.0,0.0,0.0,1.65868926048279,0.0,0.0,0.0,10.0833330154419,0.829344630241394
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,7.92000007629395,120.0,2.25192809104919,0.0,5.0,4.15879011154175,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.71446418762207,0.0,0.25,0.0,0.0,0.0,0.0,0.0,14.6855134963989,0.0,0.0,1610.06005859375,0.0912870913743973,0.0,0.349681824445724,0.988576531410217,9.33859729766846,0.0,0.0,0.0,0.375352025032043,0.0,478.0,0.0,1.0,0.0,7.71669626235962,0.0,0.241781085729599,39.1094207763672,0.0,0.0,6.12692928314209,0.0,0.0,0.0785674229264259,1824.99157714844,0.0,31.7864189147949,0.0,4.58054256439209,1238.0,0.0,0.0,49.5980377197266,0.0,3.05255317687988,0.433252096176147,0.0,1.0,48.5722770690918,0.0,1.60999727249146,0.0,0.0,2147.73315429688,46.444953918457,0.0,1.59977662563324,1.00985050201416,5.0,0.0,0.63140082359314,3001.85205078125,5.52356195449829,0.0,2.43554353713989,8.0,2868.939453125,0.0,0.0,0.0,0.0,2497.15112304688,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.697896659374237,8.24514579772949,0.0,2.0,14.9977378845215,0.0,0.0,1.0,0.37355563044548,0.0,0.0,0.0,0.0,-0.308638036251068,0.0,16.3969764709473,0.0,0.294597148895264,0.0,1.5705144405365,3.0,0.0,11.0585508346558,3.59075164794922,1.0,-0.258606433868408,2.31317949295044,0.0,10.0502815246582,6.22367143630981,0.0,0.0,0.0,3.3968391418457,0.367893666028976,8.33642578125,1.0,8.03916931152344,0.110896676778793,0.0,0.0,3.8081693649292,0.0,7.12530994415283,4.0,0.0,0.0,0.0,0.0,0.0,5.19036340713501,0.0,0.0,1.0,17.8111991882324,3.22558522224426
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,8.31999969482422,56.0,0.294512152671814,0.0,1.0,6.1875,0.0,0.0,2.0,0.800000011920929,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.25,0.0,0.0,0.0,0.40824830532074,0.0,7.7986364364624,0.0,0.0,347.070007324219,0.0,0.0,0.0,0.150623053312302,3.67940449714661,0.0,0.0,0.0,0.0,0.0,174.0,0.0,0.0,0.0,1.9440233707428,0.0,0.0111803403124213,17.7633590698242,0.0,0.721124768257141,1.00571620464325,0.0,0.0,0.0,519.741088867188,0.0,15.5468530654907,0.0,0.526973247528076,344.0,0.0,0.0,18.6816806793213,0.0,0.200148522853851,0.0,0.0,0.0,19.9307346343994,0.111111111938953,0.0807488411664963,0.0,0.0,538.535583496094,21.285530090332,0.0,1.03394627571106,0.0330535732209682,1.0,0.0,0.0,616.236511230469,4.80735492706299,0.0,1.38959658145905,0.0,608.035522460938,0.0,1.0,0.0,0.0,541.029602050781,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,2.0,0.0,0.0,0.0,0.0,110.559997558594,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.589257001876831,0.16666667163372,1.0,3.0,2.2941734790802,0.0,0.0,2.0,0.561537504196167,0.0,0.0,0.0,0.0,-0.271026283502579,0.0,10.9746913909912,0.0,0.0140708051621914,0.0,0.6910440325737,0.0,0.0,6.65059566497803,1.40924251079559,0.0,-0.213020637631416,0.224165916442871,0.0,5.06383609771729,2.08358860015869,1.0,0.0,0.0,0.223265647888184,0.117851130664349,3.54420948028564,0.0,2.03531241416931,0.333767771720886,0.0,0.0,0.162394344806671,0.0,2.69957900047302,0.0,0.0,0.0,0.0,0.0,0.0,1.28518486022949,0.0,0.0,0.0,14.0,0.6305792927742
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,5.32544374465942,88.0,1.08662402629852,0.0,0.0,3.0625,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.53261888027191,0.0,0.100000001490116,0.0,2.0,0.0,0.0,0.0,10.0132293701172,0.0,0.0,884.02001953125,0.0,0.0,0.0555555559694767,1.06573784351349,5.58994817733765,0.0,0.0,0.0,0.0526229776442051,0.0,262.0,0.125,2.0,0.0,4.71874809265137,0.0,0.333333343267441,18.5489387512207,0.0,0.0,3.17798519134521,0.0,0.0,0.0,1127.13549804688,0.0833333358168602,18.6641845703125,0.0,1.92286026477814,516.0,0.0,1.0,27.3283672332764,0.0,1.19927704334259,0.16666667163372,0.0,0.0,27.3283672332764,0.5,0.683928191661835,0.0,0.0,1306.22314453125,20.6641845703125,0.0,4.61880207061768,0.29303315281868,10.0,0.0,0.25,1830.11389160156,5.08746290206909,0.0,2.52982211112976,0.0,1779.255859375,0.0,0.0,0.0,2.0,1324.34594726562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,40.4599990844727,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.74764883518219,8.69190216064453,0.0,0.0,12.3619976043701,0.0,0.0,2.0,0.112190566956997,0.0,0.0,3.26598644256592,0.0,-0.0363869480788708,0.0,12.4662551879883,0.0,-0.0228597111999989,0.0,1.77670896053314,0.0,0.0,7.99803733825684,3.72806739807129,0.0,0.000379105564206839,1.93594992160797,0.16666667163372,7.73495864868164,4.81010866165161,0.0,0.0,0.0,2.15356278419495,0.622008442878723,6.1361083984375,0.0,5.96599149703979,0.0169616639614105,0.0,0.0,2.17992687225342,0.16666667163372,4.3415265083313,8.0,0.0,0.0,0.0,0.0,0.0,3.3709614276886,0.0,0.0,0.0,13.4320983886719,2.40543627738953
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.91499996185303,70.0,0.716638624668121,0.0,0.0,5.03999996185303,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.39504766464233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.2603712081909,0.0,0.0,879.059997558594,0.0,0.0,0.0180421955883503,0.791864573955536,5.5050163269043,3.0,0.0,0.0,0.0365953594446182,0.0,181.0,0.0,0.0,0.0,4.35557508468628,0.0,0.0,24.5126934051514,0.0,0.0,1.75650143623352,0.0,0.0,0.0,905.2041015625,0.0,18.6135902404785,0.0,1.32265496253967,386.0,0.0,0.0,28.0692024230957,0.0,0.715730845928192,0.0680413842201233,0.0,0.0,22.7315120697021,1.19055080413818,0.528456151485443,0.0,0.0,991.804870605469,27.7362632751465,0.0,0.0,0.155965015292168,0.0,0.0,0.164266422390938,1260.39147949219,4.90689039230347,0.0,5.71476173400879,2.0,1138.63293457031,0.0,0.0,0.0,0.0,1047.705078125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.969208717346191,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.357147037982941,0.0,0.0,0.0,0.0,-0.330898225307465,0.0,11.4222850799561,0.0,0.350153028964996,0.0,1.51341998577118,3.0,0.0,6.96923446655273,1.51184463500977,1.0,-0.387172669172287,0.606863439083099,0.0,6.80342769622803,2.84965133666992,0.0,0.0,0.0,0.843474149703979,0.0,3.74754691123962,0.0,3.07304763793945,0.27184471487999,0.0,0.0,0.767728567123413,0.0,3.61638426780701,0.0,0.0,0.0,0.0,0.0,0.0,2.24336266517639,0.0,0.0,0.0,13.0666666030884,1.91054344177246
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,9.87128162384033,146.0,2.44967555999756,0.0,0.0,5.79561042785645,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,7.59643507003784,0.0,0.0,0.0,2.6198399066925,0.0,0.534522473812103,0.0,18.6054344177246,0.512891709804535,0.0,1645.06005859375,0.407229274511337,0.0,0.660349726676941,2.54304909706116,10.3705348968506,0.0,0.0,0.16666667163372,0.958907663822174,0.0,680.0,0.16666667163372,1.0,0.0,9.98758316040039,0.547409534454346,0.213089123368263,117.199577331543,2.0,0.0,5.32317113876343,0.0,0.0,0.496193736791611,1971.08813476562,0.0962250456213951,43.1319961547852,0.0,3.59800577163696,2244.0,0.0,1.0,98.1608352661133,0.0,2.79886937141418,1.11689782142639,0.0,0.0,54.6780128479004,0.5,1.34226477146149,0.0,0.0,2281.1796875,67.4264526367188,0.0,2.62408518791199,0.571451723575592,12.0,0.0,1.35620033740997,2876.61352539062,5.80735492706299,0.0,3.7276782989502,1.0,2757.84741210938,0.0,1.0,0.0,2.0,2702.3046875,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,39.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.946120798587799,12.9015808105469,2.0,2.0,18.8104515075684,0.0,0.0,2.0,0.536445260047913,0.0,0.0,1.51637172698975,0.0,-0.258158951997757,0.0,20.3111896514893,0.0,-0.00556599581614137,0.0,2.51029205322266,3.0,0.0,13.3237352371216,4.28947687149048,0.0,0.081038810312748,2.83225297927856,0.16666667163372,12.496955871582,6.53918361663818,2.0,0.0,0.0,3.18116474151611,0.365450888872147,9.39123249053955,1.0,8.57184410095215,-0.149652361869812,0.0,0.0,4.53275346755981,0.136082768440247,7.76993560791016,9.0,0.0,0.0,0.0,0.0,0.0,6.08528327941895,0.0,0.0,0.0,22.6800003051758,3.56999564170837
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,9.08734703063965,118.0,2.03678464889526,0.0,4.0,5.25,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,6.08364343643188,0.0,1.44224953651428,0.0,2.12570738792419,0.0,0.0,0.0,13.0916547775269,0.0,0.0,1129.10998535156,0.0,0.0,0.0180421955883503,0.641170024871826,7.13075828552246,0.0,0.0,0.0,0.0436439104378223,0.0,322.0,0.0134987309575081,1.0,0.0,5.05316877365112,0.0,0.14286008477211,33.0439605712891,0.0,0.0,3.28121733665466,0.0,0.0,0.0,1269.35473632812,0.00389674794860184,28.9563312530518,0.766309440135956,2.40479063987732,1180.0,0.0,0.0,45.7906455993652,0.0,1.59360158443451,0.0453609228134155,0.0,1.0,50.0554466247559,0.16666667163372,0.937587320804596,0.0,0.0,1493.89025878906,63.384033203125,0.0,3.34162521362305,0.425868809223175,5.0,0.0,0.146608799695969,2124.94848632812,5.58496236801147,0.0,1.8851683139801,2.0,2477.98974609375,0.0,0.0,0.0,0.25,2483.81689453125,0.444444447755814,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,41.0,2.0,0.0,0.0,0.0,0.0,97.5400009155273,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.832275927066803,3.58146524429321,0.0,0.0,7.89949941635132,0.0,0.0,5.0,0.491315126419067,0.0,0.0,0.976032495498657,0.0,-0.188489630818367,0.0,18.6543369293213,0.0,0.0322883389890194,0.0,2.86796498298645,0.0,0.0,11.0559663772583,4.8773980140686,0.0,-0.0117731476202607,1.29876804351807,0.288675129413605,10.7113561630249,8.20627689361572,0.0,0.0,3.0,1.8911052942276,0.87089216709137,7.30847120285034,4.0,12.307671546936,0.0456072092056274,0.0,0.0,2.38339185714722,0.117851130664349,6.41428518295288,1.0,0.0,0.0,0.0,0.0,0.0,4.95415544509888,0.0,0.0,0.0,22.0416660308838,4.00521850585938
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,6.18549346923828,98.0,1.76668429374695,1.0,1.0,3.02958583831787,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,0.0,1.0,0.666666686534882,0.0,12.8878450393677,0.0,0.0,682.080017089844,0.0279508493840694,0.0,0.102638646960258,2.5055718421936,9.56334209442139,0.0,0.0,0.0,0.149904772639275,0.0,283.0,0.335410207509995,2.0,0.0,10.1479082107544,0.0,0.079460509121418,40.3637847900391,0.0,0.0,8.28730201721191,0.0,0.0,0.0641500279307365,1300.15625,0.0,40.1371078491211,0.0,4.34345674514771,701.0,0.0,0.0,55.0812911987305,0.0,2.91153860092163,0.347716152667999,0.0,1.0,49.0133743286133,0.25,2.15002489089966,0.0,0.0,1524.54992675781,40.2656517028809,0.0,1.369793176651,1.42089140415192,4.0,0.0,0.624990701675415,2135.51782226562,5.24792766571045,0.0,1.23442685604095,0.0,2038.60131835938,0.0,0.0,0.0,0.0,1513.23364257812,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,31.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.755034685134888,4.28426074981689,2.0,2.0,8.50282955169678,0.0,0.0,0.0,0.626493692398071,0.0,0.0,0.0,0.0,-0.464217036962509,0.0,14.0436058044434,0.0,0.44041919708252,0.0,1.71992516517639,0.0,0.0,9.02098560333252,4.3177433013916,0.0,-0.508147478103638,4.90544033050537,0.176776692271233,8.05069637298584,6.15716695785522,2.0,0.0,0.0,4.91610479354858,0.36982524394989,7.36457443237305,2.0,6.82261848449707,0.384630620479584,0.0,0.0,3.25735235214233,0.0,5.25214529037476,4.0,0.0,0.0,0.0,0.0,0.0,3.74999094009399,0.0,0.0,1.0,15.3900003433228,2.60920023918152
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.51999998092651,36.0,0.0,0.0,0.0,1.79999995231628,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.33396482467651,0.0,0.0,169.020004272461,0.0,0.0,0.0277777779847383,0.17076064646244,2.33364915847778,0.0,0.0,0.0,0.0284601077437401,0.0,58.0,0.0,0.0,0.0,1.5915322303772,0.0,0.0,9.13445663452148,0.0,0.0,0.893088161945343,0.0,0.0,0.0,339.597503662109,0.0,8.49827766418457,0.0,0.474321842193604,62.0,0.0,0.0,10.9965543746948,0.0,0.308288514614105,0.0833333358168602,0.0,0.0,7.99655437469482,0.0,0.0569202154874802,0.0,0.0,360.166748046875,2.49827718734741,0.0,0.0,0.0,6.0,0.0,0.16666667163372,425.971496582031,4.0,0.0,0.0,0.0,281.844970703125,0.0,0.0,0.0,0.0,71.7566528320312,0.400000005960464,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,46.25,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.675069749355316,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0707517489790916,0.0,0.0,0.0,0.0,-0.0212392676621675,0.0,5.98312759399414,0.0,-0.00484593026340008,0.0,0.577350258827209,0.0,0.0,3.78769373893738,0.816496610641479,0.0,-0.00194008101243526,0.197177410125732,0.0,3.3650438785553,0.760079681873322,0.0,0.0,0.0,0.155508920550346,0.0,2.30453038215637,0.0,1.13807117938995,-0.026567917317152,0.0,0.0,0.163530826568604,0.0,1.4267463684082,4.0,0.0,0.0,0.0,0.0,0.0,1.30473780632019,0.0,0.0,0.0,6.125,0.333333343267441
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,5.76000022888184,86.0,1.55003225803375,0.0,2.0,2.87970614433289,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.42733764648438,0.0,0.200000002980232,0.0,0.0,0.0,0.63245552778244,0.0,10.6768608093262,0.0,0.0,512.059997558594,0.0684653222560883,0.0,0.174180537462234,0.646127700805664,6.26085758209229,0.0,0.0,0.0,0.294904977083206,0.0,246.0,0.0,0.0,0.0,4.74610614776611,0.0,0.135417431592941,33.5239028930664,0.0,0.0,3.47922301292419,0.0,0.0,0.0785674229264259,1234.04528808594,0.0,25.1182308197021,0.0,2.80981612205505,507.0,0.0,0.0,39.7356758117676,0.0,1.77165150642395,0.303080826997757,0.0,1.0,39.1227722167969,0.0,1.07084047794342,0.0,0.0,1460.82434082031,42.0643920898438,0.0,1.0628536939621,0.577621519565582,6.0,0.0,0.564138054847717,2070.79956054688,5.08746290206909,0.0,0.900007307529449,0.0,1913.92236328125,0.0,0.0,0.0,0.0,1506.08862304688,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.404796004295349,2.9685697555542,1.0,2.0,8.82600879669189,0.0,0.0,3.0,0.512093722820282,0.0,0.0,0.0,0.0,-0.327829599380493,0.0,12.4138488769531,0.0,0.0792026743292809,0.0,1.17394018173218,0.0,0.0,8.13022899627686,2.61252236366272,1.0,0.179964393377304,1.37785613536835,0.0,7.25200748443604,4.58618640899658,1.0,0.0,0.0,2.3014349937439,0.275708943605423,5.79161071777344,2.0,6.51299381256104,-0.339133769273758,0.0,0.0,2.72827172279358,0.0,5.0944881439209,3.0,0.0,0.0,0.0,0.0,0.0,3.79892492294312,0.0,0.0,1.0,13.4320983886719,2.49990367889404
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,7.31985712051392,100.0,1.5664256811142,0.0,3.0,3.62130188941956,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.25141477584839,0.0,0.200000002980232,0.0,0.0,0.0,1.09204828739166,0.0,11.8807916641235,0.0,0.0,1141.06005859375,0.0456435456871986,0.0,0.0631025731563568,0.567105054855347,6.38258934020996,0.0,0.0,0.0,0.0876165553927422,0.0,256.0,0.0,2.0,0.0,4.6164813041687,0.0,0.120946258306503,23.8178520202637,0.0,0.0,3.13614439964294,0.0,0.0,0.117851130664349,1229.58532714844,0.0,24.0172805786133,0.0,2.27128291130066,735.0,0.0,0.0,33.7606239318848,0.0,1.29280471801758,0.253933906555176,0.0,2.0,36.3140907287598,0.516459047794342,0.69880086183548,0.0,0.0,1441.04516601562,38.8714981079102,0.0,4.06585550308228,0.323824316263199,4.0,0.0,0.321975260972977,2020.59594726562,5.32192802429199,0.0,4.62200880050659,0.0,2108.85620117188,0.0,0.0,0.0,0.0,2047.97839355469,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,31.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.668045341968536,4.15956974029541,1.0,2.0,9.96413612365723,0.0,0.0,5.0,0.697533071041107,0.0,0.0,0.0,0.0,-0.454382598400116,0.0,14.6983060836792,0.0,-0.00527224410325289,0.0,1.30111408233643,0.0,0.0,9.55774974822998,3.23993349075317,0.0,0.303887844085693,1.17084240913391,0.0,8.37817287445068,5.73395729064941,2.0,0.0,0.0,1.79791593551636,0.414325267076492,6.900803565979,2.0,8.35338401794434,-0.180739358067513,0.0,0.0,2.12799715995789,0.0,5.9467568397522,3.0,0.0,0.0,0.0,0.0,0.0,4.19391441345215,0.0,0.0,0.0,16.3718814849854,2.66791248321533
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,6.18549346923828,98.0,1.25035417079926,0.0,5.0,3.36596059799194,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83240985870361,0.0,0.142857149243355,0.0,1.54066956043243,0.0,0.0,0.0,12.2996616363525,0.0,0.0,1027.05004882812,0.0,0.0,0.109221681952477,1.19112622737885,7.14611101150513,0.0,0.0,0.0,0.198461979627609,0.0,306.0,0.125,0.0,0.0,6.04443788528442,0.0,0.249260321259499,36.3344345092773,0.0,0.0,4.62678146362305,0.0,0.0,0.0,1358.80993652344,0.025000000372529,24.9000301361084,0.0,2.782062292099,706.0,0.0,1.0,38.8552474975586,0.0,1.86355423927307,0.143943905830383,0.0,0.0,54.7174377441406,0.0,0.898856818675995,0.0,0.0,1571.0166015625,35.388484954834,0.0,2.11710906028748,0.389593929052353,6.0,0.0,0.345369756221771,2178.38159179688,5.24792766571045,0.0,1.13216090202332,5.0,2131.93432617188,0.0,0.0,0.0,1.0,1527.48059082031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,1.0,0.0,0.0,0.0,0.0,52.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.891249120235443,6.93297576904297,1.0,1.0,8.69058513641357,0.0,0.0,1.0,0.254031389951706,0.0,0.0,3.19939494132996,0.0,-0.0880661234259605,0.0,14.0436058044434,0.0,-0.0435420349240303,0.0,1.79397916793823,0.0,0.0,8.93817615509033,4.62356662750244,2.0,-0.00631338218227029,2.42541885375977,0.144337564706802,8.3843879699707,5.86200761795044,0.0,0.0,0.0,2.76627659797668,0.734156131744385,7.30508995056152,0.0,7.35163402557373,-0.0152223883196712,0.0,0.0,2.79258990287781,0.102062076330185,4.87365961074829,2.0,0.0,0.0,0.0,0.0,0.0,3.66019463539124,0.0,0.0,0.0,15.3900003433228,2.21019387245178
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,42.0,0.0680413842201233,0.0,0.0,1.70414197444916,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.67926454544067,0.0,0.0,289.010009765625,0.0,0.0,0.0240562614053488,0.363210737705231,2.96164059638977,0.0,0.0,0.0,0.0588708110153675,0.0,67.0,0.0,2.0,0.0,2.26856184005737,0.0,0.0833333358168602,9.77446937561035,0.0,0.0,1.49049186706543,0.0,0.0,0.0,441.837127685547,0.0,9.33209228515625,0.0,0.725598752498627,84.0,0.0,0.0,12.6641836166382,0.0,0.430706411600113,0.0680413842201233,0.0,0.0,10.6641836166382,0.333333343267441,0.136375516653061,0.0,0.0,477.986541748047,4.66418409347534,0.0,2.18224716186523,0.0240562614053488,4.0,0.0,0.20412415266037,601.582214355469,4.16992521286011,0.0,3.14734530448914,0.0,459.842041015625,0.0,0.0,0.0,0.0,155.813430786133,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,2.0,0.0,0.0,0.0,0.0,20.2299995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.678546965122223,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,2.0,0.0577729977667332,0.0,0.0,0.0,0.0,-0.0197718162089586,0.0,6.85337114334106,0.0,-0.0144942896440625,0.0,0.760079681873322,0.0,0.0,4.19837713241577,1.47827804088593,0.0,0.00738464342430234,0.69114488363266,0.0,3.87279200553894,1.55802857875824,0.0,0.0,0.0,0.549603521823883,0.16666667163372,2.86036610603333,0.0,2.07593297958374,0.00387056428007782,0.0,0.0,0.577073276042938,0.0,1.81676292419434,3.0,0.0,0.0,0.0,0.0,0.0,1.33160018920898,0.0,0.0,0.0,7.11111116409302,0.504473328590393
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,4.34911251068115,88.0,2.18630528450012,0.0,0.0,2.20415234565735,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5365195274353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.64336585998535,0.0,0.0,601.030029296875,0.0,0.0,0.0642499551177025,0.488216191530228,5.07798194885254,0.0,0.0,0.0,0.114339932799339,0.0,226.0,0.0,2.0,0.125,3.89264726638794,0.0,0.0430331490933895,17.079963684082,0.0,0.5,2.660893201828,4.0,0.0,0.0,1091.0234375,0.0,18.6647415161133,0.0,1.85645461082458,413.0,0.0,0.0,27.3294811248779,0.0,1.37801265716553,0.191638320684433,0.0,0.0,26.4956665039062,0.0,0.744451701641083,0.0,0.0,1292.1923828125,19.3847179412842,0.0,0.0,0.430994957685471,11.0,0.0,0.485667705535889,1841.34167480469,5.0,0.0,0.0,0.0,1757.20092773438,0.0,0.0,0.0,0.0,1222.07946777344,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.991029262542725,6.71303987503052,0.0,0.0,16.7830562591553,0.0,0.0,0.0,0.107339143753052,1.0,0.0,0.0,0.0,-0.0393045656383038,0.0,11.1209554672241,0.0,-0.0116993337869644,0.0,1.24401688575745,0.0,0.0,7.72034692764282,2.49744319915771,0.0,-0.0403198376297951,0.835825800895691,0.0,7.34817171096802,3.83049893379211,0.0,0.0,0.0,1.06333565711975,0.16666667163372,6.01508140563965,0.0,5.9078803062439,0.0541238822042942,0.0,0.0,1.33825814723969,0.0,5.09853601455688,7.0,0.0,0.0,0.0,0.0,0.0,4.59668731689453,0.0,0.0,0.0,11.1111106872559,3.14484739303589
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.77777767181396,64.0,0.664820194244385,0.0,0.0,3.96000003814697,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,9.53707218170166,0.0,0.0,443.049987792969,0.0,0.0,0.0277777779847383,0.547590792179108,4.76911449432373,1.0,0.0,0.0,0.0684433579444885,0.0,189.0,0.0,0.0,0.0,3.53276348114014,0.0,0.0186339002102613,59.5270042419434,0.0,0.0,2.18402051925659,0.0,0.0,0.0,791.780578613281,0.0,21.5350666046143,0.0,1.08266484737396,333.0,0.0,0.0,31.9350109100342,0.0,0.794103801250458,0.0833333358168602,0.0,1.0,30.9622116088867,0.333333343267441,0.357253581285477,0.0,0.0,858.254577636719,19.6457843780518,0.0,1.34275674819946,0.145927682518959,6.0,0.0,0.142258897423744,1060.73010253906,4.80735492706299,0.0,1.3811993598938,0.0,924.940490722656,0.0,0.0,0.0,0.0,635.042114257812,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,41.5699996948242,2.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.90640914440155,3.30192732810974,0.0,1.0,6.29469060897827,0.0,0.0,0.0,0.343046694993973,0.0,0.0,0.0,0.0,-0.201913923025131,0.0,10.5520420074463,0.0,-0.0171118266880512,0.0,0.964203774929047,0.0,0.0,6.63022899627686,1.99129748344421,0.0,0.130103036761284,0.777153849601746,0.0,5.72441577911377,2.0913462638855,1.0,0.0,0.0,0.640596330165863,0.16666667163372,4.45590209960938,1.0,2.50172114372253,-0.0985023230314255,0.0,0.0,0.700585782527924,0.0,2.72527766227722,4.0,0.0,0.0,0.0,0.0,0.0,2.07069683074951,0.0,0.0,0.0,12.0714282989502,1.09986639022827
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.296875,56.0,0.291257828474045,0.0,1.0,3.515625,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,7.57215070724487,0.0,0.0,544.039978027344,0.0,0.0,0.0226804614067078,0.414266437292099,4.05795669555664,0.0,0.0,0.0,0.0546201802790165,0.0,114.0,0.0,0.0,0.0,2.92510581016541,0.0,0.0,15.0978765487671,0.0,0.0,1.58915197849274,0.0,0.0,0.0,479.616424560547,0.0,14.3246440887451,0.0,1.2160941362381,202.0,0.0,0.0,20.9801425933838,0.0,0.584344267845154,0.0680413842201233,0.0,0.0,14.9925518035889,0.57235711812973,0.368961304426193,0.0,0.0,520.124084472656,15.2093982696533,0.0,0.944940805435181,0.0523368380963802,0.0,0.0,0.184195280075073,660.572082519531,4.58496236801147,0.0,4.44007921218872,2.0,558.152465820312,0.0,0.0,0.0,0.0,429.277130126953,0.5,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0,0.0,44.7599983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.773905038833618,0.0,1.0,1.0,2.30940103530884,0.0,0.0,5.0,0.582213878631592,0.0,0.0,0.0,0.0,-0.398548871278763,0.0,9.13782787322998,0.0,0.249255999922752,0.0,1.18972265720367,3.0,0.0,5.57538747787476,1.25592231750488,0.0,-0.252439826726913,0.464261829853058,0.0,5.41302490234375,2.40841889381409,3.0,0.0,0.0,0.732688903808594,0.0,3.0808801651001,1.0,2.43677186965942,0.194190248847008,0.0,0.0,0.645101487636566,0.0,2.97274971008301,0.0,0.0,0.0,0.0,0.0,0.0,1.64266431331635,0.0,0.0,0.0,10.0833330154419,1.33633148670197
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,9.87128162384033,146.0,2.44967555999756,0.0,0.0,5.79561042785645,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,7.59643507003784,0.0,0.0,0.0,2.6198399066925,0.0,0.534522473812103,0.0,16.9452991485596,0.512891709804535,0.0,1645.06005859375,0.407229274511337,0.0,0.580476403236389,1.80074167251587,9.54046726226807,0.0,0.0,0.16666667163372,0.635506510734558,0.0,680.0,0.16666667163372,1.0,0.0,8.22262954711914,0.547409534454346,0.213089123368263,46.1089019775391,2.0,0.0,5.04648208618164,0.0,0.0,0.496193736791611,1811.08508300781,0.0962250456213951,35.7301216125488,0.0,3.29991459846497,2244.0,0.0,1.0,55.2136192321777,0.0,2.28256034851074,1.11689782142639,0.0,0.0,47.2761383056641,0.5,1.07736527919769,0.0,0.0,2114.01782226562,52.6226997375488,0.0,2.62408518791199,0.520017266273499,12.0,0.0,1.35620033740997,2695.203125,5.80735492706299,0.0,3.7276782989502,1.0,2598.23974609375,0.0,1.0,0.0,2.0,2520.44677734375,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,39.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.748913764953613,12.9015808105469,2.0,2.0,18.8104515075684,0.0,0.0,2.0,0.558789670467377,0.0,0.0,1.51637172698975,0.0,-0.271676242351532,0.0,20.3111896514893,0.0,-0.000114276852400508,0.0,2.51029205322266,3.0,0.0,13.3237352371216,4.28947687149048,2.0,0.0854881331324577,2.40368151664734,0.16666667163372,12.496955871582,6.53918361663818,2.0,0.0,0.0,2.63956999778748,0.365450888872147,9.39123249053955,1.0,8.57184410095215,-0.148586750030518,0.0,0.0,3.07159948348999,0.136082768440247,7.76993560791016,9.0,0.0,0.0,0.0,0.0,0.0,6.08528327941895,0.0,0.0,0.0,22.6800003051758,3.56999564170837
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,6.84000015258789,102.0,1.45804238319397,0.0,2.0,4.4963264465332,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.4622209072113,0.0,0.333333343267441,0.0,12.814884185791,0.0,0.0,1469.06005859375,0.0559016987681389,0.0,0.0600526407361031,1.84972977638245,7.06704139709473,2.0,0.0,0.0,0.0746473297476768,0.0,305.0,0.288675129413605,0.0,0.0,6.42242479324341,0.0,0.258731633424759,30.3416557312012,0.0,0.0,3.476322889328,0.0,0.0,0.144337564706802,1296.13427734375,0.0745356008410454,25.1389274597168,0.0,2.07447123527527,802.0,0.0,1.0,37.5021171569824,0.0,1.34212267398834,0.16666667163372,0.0,1.0,35.7742614746094,1.5,0.743900299072266,0.0,0.0,1479.79638671875,32.7127952575684,0.0,2.93766689300537,0.38742607831955,6.0,0.0,0.249296993017197,2016.54553222656,5.32192802429199,0.0,3.04879641532898,1.0,1840.57885742188,0.0,0.0,0.0,3.0,1753.09838867188,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,60.1699981689453,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.74714469909668,4.35397911071777,0.0,0.0,8.45763683319092,0.0,0.0,4.0,0.418490797281265,0.0,0.0,1.17203116416931,0.0,-0.232851639389992,0.0,14.7507123947144,0.0,-0.0349109284579754,0.0,2.32824087142944,2.0,0.0,9.3760290145874,3.81979632377625,1.0,0.0912217348814011,1.87243902683258,0.288675129413605,9.22469139099121,4.62952470779419,1.0,0.0,0.0,1.86849462985992,0.636082768440247,6.75450992584229,0.0,6.47435474395752,-0.0585300773382187,0.0,0.0,2.107017993927,0.16666667163372,4.782310962677,4.0,0.0,0.0,0.0,0.0,0.0,3.61370658874512,0.0,0.0,0.0,16.3718814849854,2.35476040840149
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.76000022888184,38.0,0.0833333358168602,0.0,0.0,5.53086423873901,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.5,0.0,6.97463417053223,0.0,0.0,271.049987792969,0.0,0.0,0.0,0.314686119556427,3.84184956550598,0.0,0.0,0.0,0.0,0.0,96.0,0.0,0.0,0.0,2.41096806526184,0.0,0.0,18.3966674804688,0.0,0.0,1.40790450572968,0.0,0.0,0.0,450.91650390625,0.0,14.0557765960693,0.0,0.294998288154602,141.0,0.0,0.0,16.3291130065918,0.0,0.167138949036598,0.0,0.0,0.0,13.6323146820068,0.598408460617065,0.0954124182462692,0.0,0.0,435.928314208984,8.66633987426758,0.0,0.0,0.025000000372529,0.0,0.0,0.0,451.004272460938,4.32192802429199,0.0,2.21041893959045,0.0,377.007293701172,0.0,0.0,0.0,0.0,265.070159912109,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,3.0,0.0,0.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.908526837825775,0.0,1.0,2.0,0.0,0.0,0.0,1.0,0.279083609580994,0.0,0.0,0.0,0.0,-0.215917870402336,0.0,7.98312759399414,0.0,0.0902719870209694,0.0,0.577350258827209,0.0,0.0,4.70190715789795,0.985598564147949,0.0,0.0347242802381516,0.444746911525726,0.0,3.60419034957886,0.643950521945953,1.0,0.0,0.0,0.195091232657433,0.0,2.54611206054688,0.0,0.638071179389954,-0.0830821320414543,0.0,0.0,0.135339453816414,0.0,0.977283895015717,0.0,0.0,0.0,0.0,0.0,0.0,0.721404492855072,0.0,0.0,1.0,10.0,0.402368932962418
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.22222232818604,22.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.857142865657806,2.95194792747498,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,2.99647283554077,0.0,0.551020383834839,36.8510131835938,0.0,0.0,1.71428573131561,0.0,0.0,0.0,362.415679931641,0.0,12.8069496154785,0.0,0.0,29.0,0.0,0.0,29.2324562072754,0.0,0.0,0.0,0.0,0.0,34.8510131835938,0.0,0.0,0.0,0.0,350.808044433594,0.0,0.0,0.0,0.0,0.0,0.0,0.0,342.378082275391,3.58496260643005,0.0,0.0,0.0,172.777877807617,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.592591524124146,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.20918470621109,0.0,0.0,0.0,0.0,-0.0697282329201698,0.0,5.154700756073,0.0,-0.104592353105545,0.0,0.666666686534882,2.0,0.0,2.64273452758789,1.33333337306976,4.0,0.0697282329201698,1.94381725788116,0.0,2.48803377151489,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,2.08264470100403,38.0,0.0,0.0,5.0,1.79999995231628,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,520.010009765625,0.0,0.0,0.125,1.70710682868958,4.41421365737915,0.0,0.0,0.0,0.25,0.0,52.0,0.353553384542465,0.0,0.0,4.8284273147583,0.0,0.0,8.35998821258545,0.0,0.0,2.91421365737915,0.0,0.0,0.0,441.117126464844,0.0,8.66474056243896,0.0,2.06066012382507,59.0,0.0,0.0,11.3323707580566,0.0,1.45710682868958,0.0883883461356163,0.0,0.0,7.16618537902832,0.5,0.5,0.0,0.0,472.808380126953,2.0,0.0,3.70107173919678,0.0,0.0,0.0,0.176776692271233,598.176391601562,4.0,0.0,0.0,3.0,362.544189453125,0.0,0.0,0.0,0.0,89.37109375,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.50501811504364,6.08364343643188,0.0,0.0,0.0,0.0,0.0,2.0,0.113983675837517,0.0,0.0,0.0,0.0,-0.0817670300602913,0.0,6.0355339050293,0.0,0.0183147843927145,0.0,1.20710682868958,0.0,1.0,3.70710682868958,1.20710682868958,0.0,0.00603675283491611,1.70710682868958,0.25,3.72487378120422,1.45710682868958,0.0,0.0,0.0,2.06066012382507,0.0,2.20710682868958,0.0,1.20710682868958,0.000423653342295438,0.0,0.0,1.70710682868958,0.0,1.50888347625732,0.0,0.0,0.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,0.0,6.125,0.353553384542465
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,9.0,134.0,3.38229084014893,0.0,3.0,5.09342575073242,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.1628198623657,0.0,0.0,0.0,2.9691801071167,0.0,0.5,0.0,15.1015119552612,0.0,0.0,1286.09997558594,0.136930644512177,0.0,0.0824407413601875,1.09606504440308,8.74050235748291,0.0,0.0,0.0,0.107379287481308,0.0,346.0,0.0134987309575081,3.0,0.0,7.08116912841797,0.0,0.152135610580444,41.9068870544434,1.0,0.0,4.59855556488037,0.0,0.0,0.144337564706802,1711.43823242188,0.00301840808242559,34.9095115661621,0.0,3.59945678710938,1409.0,0.0,0.0,56.8059005737305,0.0,2.37747883796692,0.128694251179695,0.0,0.0,55.9631538391113,0.650697648525238,1.67750775814056,0.0,0.0,2057.220703125,73.9738082885742,0.0,1.71158242225647,1.01265168190002,2.0,0.0,0.229547947645187,2993.30590820312,5.70043992996216,0.0,6.76752805709839,1.0,3255.21704101562,0.0,0.0,0.0,0.474957138299942,3564.81762695312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,43.0,3.0,0.0,0.0,0.0,0.0,,5.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.743846356868744,1.02598559856415,2.0,2.0,7.61990022659302,0.0,0.0,6.0,0.971291303634644,1.0,0.0,0.646330416202545,0.0,-0.551568448543549,0.0,19.6459007263184,0.0,-0.0241425950080156,0.0,3.12221479415894,2.0,0.0,12.0736045837402,5.07971811294556,0.0,0.236136689782143,1.70890617370605,0.288675129413605,11.9942655563354,8.1603889465332,1.0,0.0,5.0,2.67664432525635,0.799125611782074,8.43130302429199,1.0,13.446964263916,-0.121181078255177,0.0,0.0,3.63026452064514,0.117851130664349,7.12264728546143,0.0,0.0,0.0,0.0,0.0,0.0,6.00067853927612,0.0,0.0,1.0,22.2908096313477,4.83287715911865
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,7.3125,58.0,0.272165536880493,0.0,3.0,7.03999996185303,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.8562278747559,0.0,0.0,1114.03002929688,0.0,0.0,0.0,1.04010343551636,6.37158870697021,0.0,0.0,0.0,0.0,0.0,142.0,0.0,0.0,0.0,5.60686302185059,0.0,0.0559016987681389,21.2622108459473,2.0,0.0,2.49090623855591,0.0,0.0,0.0,906.892700195312,0.0,17.1702175140381,0.0,1.89851129055023,326.0,0.0,0.0,23.2254848480225,0.0,1.3264023065567,0.0,0.0,1.0,20.1667728424072,1.95206499099731,0.772484064102173,0.0,0.0,948.465698242188,21.5020313262939,0.0,4.31086349487305,0.31622776389122,0.0,0.0,0.0,1109.357421875,4.80735492706299,0.0,4.93842363357544,0.0,1069.05310058594,0.0,0.0,0.0,0.0,1058.50415039062,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,5.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.725658714771271,0.944940805435181,0.0,1.0,3.91332173347473,0.0,0.0,8.0,0.208113744854927,0.0,0.0,0.0,0.0,-0.177168428897858,0.0,11.13782787323,0.0,0.144861578941345,0.0,1.21886551380157,2.0,0.0,6.46843290328979,1.44837236404419,0.0,-0.0708579793572426,0.913992822170258,0.0,5.78513669967651,2.0526397228241,0.0,0.0,0.0,1.32603025436401,0.117851130664349,3.09706258773804,1.0,2.8844633102417,-0.00427625421434641,0.0,0.0,1.81865477561951,0.0,2.46288251876831,0.0,0.0,0.0,0.0,0.0,0.0,1.68591642379761,0.0,0.0,1.0,14.0,0.793148458003998
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,6.63520431518555,96.0,1.72535836696625,,1.0,3.55555558204651,0.0,,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,2.38110160827637,,0.0,0.0,0.0,,0.333333343267441,,12.9795970916748,0.0,0.0,814.090026855469,0.0,,0.0417532026767731,2.45992827415466,9.60921859741211,2.0,0.0,0.0,0.0595027692615986,,306.0,0.335410207509995,1.0,0.0,10.0795593261719,0.0,0.0501469224691391,40.3092918395996,0.0,0.0,8.13727188110352,0.0,,0.0,1307.13879394531,0.0,40.5249900817871,0.0,4.12775993347168,728.0,,0.0,54.220458984375,,2.71691417694092,0.138888895511627,,1.0,48.3471717834473,0.25,1.82020795345306,0.0,0.0,1506.0458984375,37.1948661804199,0.0,1.31000518798828,1.13288271427155,5.0,,0.280444771051407,2035.63879394531,5.24792766571045,,0.863054394721985,0.0,2011.57348632812,0.0,0.0,,0.0,1496.37646484375,0.5,0.0,,,0.0,0.5,0.0,,0.0,0.0,30.0,2.0,0.0,0.0,,0.0,130.029998779297,2.0,1.0,,,1.41421353816986,,0.0,0.0,0.0,0.0,0.766881823539734,4.11402320861816,1.0,1.0,6.5518536567688,,,0.0,0.504751443862915,0.0,0.0,0.0,,-0.357576221227646,0.0,13.8804693222046,,0.293909937143326,0.0,1.58864283561707,0.0,0.0,9.09346580505371,3.80316400527954,,-0.354140281677246,4.74324178695679,0.176776692271233,7.96138000488281,4.96548461914062,2.0,,0.0,4.57761096954346,0.242833852767944,7.12082433700562,1.0,5.25096607208252,0.258502542972565,,,2.79526042938232,0.0,4.87221908569336,4.0,0.0,0.0,,0.0,0.0,3.68945693969727,,,,15.3900003433228,2.57483100891113
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,21.9657135009766,350.0,9.43714332580566,0.0,6.0,11.4667711257935,0.0,0.0,3.0,0.916666686534882,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.607379555702209,0.0,7.49320316314697,0.0,4.11645174026489,0.0,39.455982208252,0.0,0.0,16417.150390625,0.0416666679084301,0.0,0.239431649446487,3.23596811294556,23.2689037322998,0.0,0.0,0.0,0.504789769649506,0.0,2548.0,0.071288488805294,3.0,0.0,19.4905586242676,0.0,0.592726051807404,75.2025527954102,5.0,0.0,14.2921676635742,0.0,0.0,0.0833333358168602,4942.9794921875,0.0347569063305855,78.3025741577148,0.0,10.8400774002075,18992.0,0.0,0.0,121.437301635742,0.0,7.5932936668396,0.506729900836945,0.0,0.0,143.1455078125,4.87547540664673,4.62508964538574,0.0,0.0,5924.15966796875,151.914642333984,0.0,15.8393592834473,3.17408180236816,7.0,0.0,1.31107461452484,8713.416015625,7.0,0.0,29.6177463531494,18.0,9852.1748046875,0.0,0.0,0.0,2.35694646835327,9957.6630859375,0.47826087474823,0.0,0.0,0.0,0.16666667163372,6.05961799621582,0.0,0.0,2.0,0.0,123.0,11.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,13.1667699813843,2.0,5.0,45.442325592041,0.0,0.0,12.0,2.11632251739502,0.0,0.0,5.5802435874939,0.0,-1.07766318321228,0.0,46.2496185302734,0.0,-0.0454118326306343,0.0,5.96148014068604,18.0,0.0,30.3532676696777,13.4904747009277,0.0,-0.134347945451736,6.3322696685791,0.221225038170815,29.1637535095215,22.9466209411621,10.0,0.0,0.0,9.326904296875,1.60626041889191,24.4122524261475,1.0,34.0477447509766,0.215791299939156,0.0,0.0,11.4996032714844,0.126679942011833,20.983907699585,0.0,0.0,0.0,0.0,0.0,0.0,17.2460155487061,0.0,0.0,0.0,51.8400001525879,12.1809005737305
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,14.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,44.0200004577637,0.0,0.0,0.0,0.0,2.19801902770996,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,1.0765768289566,0.0,0.0,20.4255065917969,0.0,0.0,0.534522473812103,0.0,0.0,0.0,206.063125610352,0.0,7.90347480773926,0.0,0.303045749664307,20.0,0.0,0.0,6.90347480773926,0.0,0.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,0.0,0.0,174.897933959961,8.71275329589844,0.0,0.0,0.0,1.0,0.0,0.0,125.042137145996,3.32192802429199,0.0,0.0,0.0,74.689338684082,0.0,0.0,0.0,0.0,28.1061096191406,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922166585922241,2.38110160827637,1.0,0.0,0.0,0.0,0.0,1.0,0.0772592276334763,0.0,0.0,0.0,0.0,-0.0332078598439693,0.0,4.12132024765015,0.0,0.0113530382514,0.0,0.0,0.0,0.0,2.41421365737915,0.0,2.0,-0.0365978591144085,0.0,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0198230687528849,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0833333358168602,36.0,0.0,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.24486017227173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.36656332015991,48.5999984741211,0.0,24.0400009155273,0.0,0.0,0.0,12.960000038147,10.8000001907349,0.0,0.0,0.577350258827209,0.0,0.0,12.0,0.0,0.0,0.0,28.9794406890869,1.66666662693024,0.0,26.601655960083,0.0,0.0,38.8800010681152,0.0,0.0,0.0,0.0,0.0,39.9024810791016,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.30940103530884,0.0,0.0,0.0,0.444444447755814,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.30940103530884,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,12.69753074646,182.0,2.99500036239624,0.0,0.0,10.0017232894897,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.6993362903595,0.0,0.0,0.0,2.83667850494385,0.0,0.0,0.0,19.0046310424805,0.0,0.0,2174.10009765625,0.0,0.0,0.0835064053535461,1.96494150161743,10.6457033157349,1.0,0.0,0.0,0.12972991168499,0.0,923.0,0.276997476816177,4.0,0.0,8.73727607727051,0.0,0.0714285746216774,45.4522171020508,0.0,0.0,5.05960083007812,0.0,0.0,0.0,2024.63159179688,0.00899915397167206,41.8478088378906,0.0,2.97998738288879,4426.0,0.0,0.0,68.5800476074219,0.0,2.0638587474823,0.238835453987122,0.0,0.0,59.6956214904785,0.5,1.10510015487671,0.0,0.0,2300.72583007812,48.4770889282227,0.0,3.41147565841675,0.522680282592773,13.0,0.0,0.396553069353104,3067.30712890625,6.12928295135498,0.0,1.35937869548798,0.0,2934.60424804688,0.0,0.0,0.0,1.03291809558868,2450.2490234375,0.5,0.0,0.0,0.0,0.225138455629349,0.0,0.0,0.0,2.0,0.0,50.0,2.0,0.0,0.0,0.0,0.0,,4.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.815323829650879,18.7284889221191,2.0,2.0,20.1678562164307,0.0,0.0,4.0,0.735583603382111,0.0,0.0,6.42616891860962,0.0,-0.513915777206421,0.0,25.692024230957,0.0,0.177283003926277,0.0,5.04432916641235,0.0,0.0,16.3164291381836,6.66292095184326,0.0,0.0135939018800855,1.99808990955353,0.827350258827209,16.8730144500732,7.65622472763062,0.0,0.0,6.0,1.90088188648224,0.866025388240814,11.5512113571167,0.0,8.37044811248779,-0.0489122979342937,0.0,0.0,1.75991356372833,0.288675129413605,8.2292594909668,8.0,0.0,0.0,0.0,0.0,0.0,6.67625570297241,0.0,0.0,0.0,29.5544185638428,4.8347601890564
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.79289960861206,46.0,0.0,0.0,0.0,4.44444465637207,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.5,0.0,7.6492862701416,0.0,0.0,179.070007324219,0.0,0.0,0.0,0.553819298744202,3.57076072692871,0.0,0.0,0.0,0.0,0.0,94.0,0.0186432246118784,0.0,0.0,2.79270768165588,0.0,0.0,35.1737976074219,0.0,0.0,1.21125984191895,0.0,0.0,0.0,341.682891845703,0.0,24.6407566070557,0.0,0.517270445823669,168.0,0.0,0.0,34.3316535949707,0.0,0.284269422292709,0.0,0.0,0.0,22.4316387176514,0.25,0.146458253264427,0.0,0.0,340.519897460938,22.2203903198242,0.0,0.5,0.0,0.0,0.0,0.0,375.244720458984,4.45943164825439,0.0,0.400000005960464,0.0,310.168304443359,0.0,0.0,0.0,0.0,243.106704711914,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,12.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.729863286018372,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.62253075838089,0.0,0.0,0.0,0.0,-0.606948912143707,0.0,8.90577697753906,0.0,0.545852959156036,0.0,1.33502495288849,0.0,0.0,5.03782272338867,2.12078189849854,2.0,-0.253500878810883,0.504617691040039,0.176776692271233,4.45028877258301,1.92951393127441,3.0,0.0,0.0,0.386088639497757,0.0,3.03234791755676,1.0,1.3216780424118,-0.153742998838425,0.0,0.0,0.272350877523422,0.0,1.24069023132324,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,0.0,11.0,0.40824830532074
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,5.36507940292358,72.0,0.856304705142975,0.0,0.0,3.5,0.75,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.5,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,7.02318143844604,0.0,0.0,114.089996337891,0.0,0.0,0.0240562614053488,0.335410207509995,3.49831628799438,0.0,0.0,0.0,0.0322748608887196,0.0,147.0,0.0,0.0,0.0,2.47893881797791,0.0,0.0372678004205227,20.7267780303955,0.0,0.0,1.51975381374359,0.0,0.0,0.0,534.051452636719,0.0,18.8193511962891,0.0,0.895774662494659,354.0,0.0,0.0,26.3130702972412,0.0,0.58013653755188,0.0680413842201233,0.0,0.0,25.9822158813477,0.0,0.238571837544441,0.0,0.0,616.97412109375,23.5636234283447,0.0,0.0,0.0935294553637505,6.0,0.0,0.117851130664349,825.737976074219,4.90689039230347,0.0,0.0,0.0,776.669311523438,0.0,0.0,0.0,0.0,573.351501464844,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,102.419998168945,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.491890698671341,1.5,0.0,0.0,6.2402515411377,0.0,0.0,0.0,0.178043529391289,0.0,0.0,0.0,0.0,0.0247188322246075,0.0,11.5854215621948,0.0,0.0253361593931913,0.0,1.5,0.0,0.0,6.9135913848877,2.99156379699707,0.0,-0.00217214855365455,0.535280406475067,0.0,6.71939659118652,2.87944531440735,0.0,0.0,0.0,0.532125055789948,0.5,4.6449236869812,6.0,4.55764055252075,-0.204676657915115,0.0,0.0,0.580078661441803,0.0,3.08827424049377,3.0,0.0,0.0,0.0,0.0,0.0,2.83909130096436,0.0,0.0,0.0,13.0666666030884,1.94140303134918
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,42.0,0.136082768440247,0.0,0.0,1.4693877696991,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.67926454544067,0.0,0.0,289.010009765625,0.0,0.0,0.0240562614053488,0.344576835632324,2.96762371063232,0.0,0.0,0.0,0.0588708110153675,0.0,63.0,0.0,2.0,0.0,2.24041557312012,0.0,0.0645497217774391,9.77446937561035,0.0,0.0,1.43949389457703,0.0,0.0,0.0,443.674011230469,0.0,9.33209228515625,0.0,0.805660843849182,82.0,0.0,0.0,12.6641836166382,0.0,0.366929084062576,0.0680413842201233,0.0,0.0,12.3283681869507,0.25,0.165854141116142,0.0,0.0,481.422241210938,4.33209180831909,0.0,2.0800838470459,0.0215165745466948,4.0,0.0,0.20412415266037,608.240539550781,4.16992521286011,0.0,3.30192732810974,0.0,489.168029785156,0.0,0.0,0.0,0.0,159.095596313477,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,2.0,0.0,0.0,0.0,0.0,20.2299995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.675917029380798,2.38110160827637,0.0,0.0,4.58575630187988,0.0,0.0,2.0,0.0539319403469563,0.0,0.0,0.0,0.0,-0.0224312208592892,0.0,6.85337114334106,0.0,0.00621890975162387,0.0,0.663854598999023,0.0,0.0,4.21521425247192,1.73396909236908,0.0,-0.0118222991004586,0.616456806659698,0.0,3.74458813667297,1.97939205169678,0.0,0.0,0.0,0.658118009567261,0.272165536880493,3.11406874656677,0.0,2.19038987159729,0.00106863863766193,0.0,0.0,0.579869508743286,0.0,1.84842574596405,3.0,0.0,0.0,0.0,0.0,0.0,1.07210290431976,0.0,0.0,0.0,7.11111116409302,0.526099443435669
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,7.13580226898193,92.0,0.998791873455048,0.0,0.0,4.23140478134155,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.08567523956299,0.0,0.0,0.0,0.0,1.0,1.5,0.0,13.0717735290527,0.0,0.0,442.089996337891,0.0,0.0,0.020833333954215,0.804750144481659,6.66548347473145,0.0,0.0,0.0,0.0812850072979927,0.0,260.0,0.0186432246118784,1.0,0.0,5.01549291610718,0.0,0.171398758888245,58.5993041992188,0.0,0.0,3.59411907196045,0.0,0.0,0.0,1166.32177734375,0.0,37.5442314147949,0.0,2.09565162658691,690.0,0.0,0.0,50.7096786499023,0.0,1.43395364284515,0.0555555559694767,0.0,0.0,63.0693283081055,0.25,0.720889091491699,0.0,0.0,1330.04467773438,62.7333717346191,0.0,1.00943446159363,0.307068049907684,6.0,0.0,0.198741674423218,1811.876953125,5.24792766571045,0.0,1.71603500843048,0.0,1867.7900390625,0.0,0.0,0.0,0.0,1513.76220703125,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,30.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.777140259742737,0.908560276031494,1.0,1.0,8.04132747650146,0.0,0.0,0.0,0.666208922863007,0.0,0.0,0.0,0.0,-0.596909403800964,0.0,14.6293916702271,0.0,0.544003784656525,0.0,1.93663287162781,0.0,0.0,8.86352062225342,4.22742748260498,4.0,-0.2851822078228,1.72501111030579,0.176776692271233,7.95732975006104,5.31957340240479,3.0,0.0,0.0,1.88407516479492,0.330933094024658,6.68179798126221,1.0,6.78714323043823,-0.0866011530160904,0.0,0.0,2.41619873046875,0.0,4.3146333694458,2.0,0.0,0.0,0.0,0.0,0.0,3.38010263442993,0.0,0.0,0.0,17.0526313781738,2.01213026046753
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.909137308597565,0.0,0.0,18.4255065917969,0.0,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,5.90347480773926,0.0,0.0,4.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.6561908721924,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,0.0,0.0,-0.0697282329201698,0.0,2.70710682868958,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,1.41421353816986,0.0,2.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.02422142028809,60.0,0.59160703420639,0.0,0.0,3.70370364189148,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.29875659942627,0.0,0.0,420.040008544922,0.0,0.0,0.0277777779847383,0.541565895080566,4.21047210693359,1.0,0.0,0.0,0.0453859269618988,0.0,157.0,0.0,0.0,0.0,3.26790857315063,0.0,0.0456435456871986,22.2071990966797,0.0,0.0,1.75364923477173,0.0,0.0,0.0,706.278747558594,0.0,16.1147556304932,0.0,0.89448881149292,268.0,0.0,0.0,22.7027645111084,0.0,0.660433828830719,0.0833333358168602,0.0,1.0,20.730676651001,0.5,0.272253513336182,0.0,0.0,765.173095703125,13.1144771575928,0.0,1.46059346199036,0.112152680754662,6.0,0.0,0.142258897423744,946.469360351562,4.70043992996216,0.0,1.56827390193939,0.0,801.541137695312,0.0,0.0,0.0,0.0,540.240295410156,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,2.0,0.0,0.0,0.0,0.0,32.3400001525879,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.731638610363007,3.30192732810974,0.0,1.0,6.29469060897827,0.0,0.0,0.0,0.261200189590454,0.0,0.0,0.0,0.0,-0.227284252643585,0.0,9.84493541717529,0.0,0.191924899816513,0.0,1.0618349313736,0.0,0.0,6.09222412109375,1.99129748344421,1.0,-0.0961920469999313,0.673308968544006,0.0,5.5829005241394,1.60202610492706,0.0,0.0,0.0,0.459647655487061,0.235702261328697,3.97861790657043,1.0,2.31512570381165,-0.00862500723451376,0.0,0.0,0.55603301525116,0.0,2.36276650428772,4.0,0.0,0.0,0.0,0.0,0.0,2.03083920478821,0.0,0.0,0.0,11.0769233703613,1.00364136695862
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,11.5226335525513,96.0,0.734201729297638,0.0,4.0,13.1944446563721,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.57367265224457,0.0,0.0,0.0,0.508132755756378,0.0,0.40824830532074,0.0,15.439923286438,0.0,0.0,2563.03002929688,0.0,0.0,0.0,1.58550930023193,8.26603126525879,0.0,0.0,0.0,0.0,0.0,486.0,0.144337564706802,1.0,0.0,6.97328424453735,0.0,0.0,24.3234062194824,2.0,0.0,3.64492082595825,0.0,0.0,0.0,1209.50207519531,0.0,22.6604595184326,0.0,2.08273434638977,1414.0,0.0,0.0,30.0991134643555,0.0,1.06205248832703,0.0,0.0,0.0,25.3283672332764,2.83274626731873,0.934358060359955,0.0,0.0,1262.01391601562,25.3246440887451,0.0,9.20641326904297,0.353515654802322,3.0,0.0,0.0,1494.00817871094,5.45943164825439,0.0,5.29394674301147,5.0,1338.05395507812,0.0,0.0,0.0,1.76868712902069,1264.48999023438,0.466666668653488,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,1.0,0.0,24.0,7.0,0.0,0.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.747480154037476,7.21301317214966,1.0,2.0,7.7428503036499,0.0,0.0,6.0,0.437928080558777,0.0,0.0,1.84445309638977,0.0,-0.264170497655869,0.0,17.1733627319336,0.0,0.0441020168364048,0.0,2.48138046264648,2.0,0.0,10.1587028503418,2.8051815032959,0.0,0.0228212457150221,1.66695773601532,0.25,9.52166557312012,3.30327105522156,2.0,0.0,0.0,1.53779053688049,0.0,5.57994174957275,1.0,2.23771119117737,-0.031683687120676,0.0,0.0,0.939179301261902,0.0,3.77066683769226,0.0,0.0,0.0,0.0,0.0,0.0,1.82325112819672,0.0,0.0,0.0,22.0,1.63641583919525
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,10.7142858505249,100.0,1.51284730434418,0.0,7.0,6.57439422607422,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.38240623474121,0.0,0.25,0.0,0.0,0.0,0.400000005960464,0.0,15.078501701355,0.0,0.0,2139.05004882812,0.0,0.0,0.0416666679084301,1.03424668312073,9.43458557128906,0.0,0.0,0.0,0.0843168050050735,0.0,412.0,0.0,0.0,0.0,7.60739374160767,0.0,0.0644884407520294,30.8111476898193,2.0,0.0,4.98520183563232,0.0,0.0,0.0,1480.32507324219,0.0,27.0554981231689,0.0,4.0403413772583,1139.0,0.0,0.0,35.5004615783691,0.0,2.33313965797424,0.0555555559694767,0.0,0.0,35.9912605285645,0.677962005138397,1.68657195568085,0.0,0.0,1640.74975585938,42.7083549499512,0.0,5.45093011856079,0.936723589897156,3.0,0.0,0.182469829916954,2102.47412109375,5.45943164825439,0.0,4.58241033554077,6.0,2225.64282226562,0.0,0.0,0.0,0.0,2153.13891601562,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,4.0,0.0,0.0,0.0,0.0,81.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.767316102981567,4.64519691467285,0.0,3.0,13.5262975692749,0.0,0.0,6.0,0.404798656702042,0.0,0.0,0.0,0.0,-0.0324551537632942,0.0,16.5351696014404,0.0,-0.121960677206516,0.0,1.24198162555695,3.0,0.0,10.527606010437,2.50548505783081,0.0,-0.177381709218025,1.66449368000031,0.0,8.68988037109375,4.83079957962036,1.0,0.0,0.0,2.72431468963623,0.212690398097038,6.37381029129028,2.0,6.02659177780151,0.0492611974477768,0.0,0.0,2.91651368141174,0.0,5.69061088562012,0.0,0.0,0.0,0.0,0.0,0.0,3.64927268028259,0.0,0.0,1.0,20.0454540252686,2.85413098335266
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,5.55765581130981,78.0,0.786863386631012,0.0,0.0,3.25,0.75,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,3.53277564048767,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,7.94583129882812,0.0,0.0,201.089996337891,0.0,0.0,0.020833333954215,0.440438449382782,3.92096614837646,0.0,0.0,0.0,0.0487841814756393,0.0,158.0,0.0,1.0,0.0,2.88035082817078,0.0,0.0984888970851898,21.7267780303955,0.0,0.0,1.94183719158173,0.0,0.0,0.0,641.642272949219,0.0,19.8193511962891,0.0,1.15422284603119,408.0,0.0,0.0,28.3130702972412,0.0,0.676073610782623,0.0555555559694767,0.0,0.0,30.3145866394043,0.0,0.311330437660217,0.0,0.0,749.442321777344,29.8919906616211,0.0,0.666666686534882,0.101455949246883,5.0,0.0,0.151780605316162,1039.01818847656,5.0,0.0,2.0,0.0,1047.21899414062,0.0,0.0,0.0,0.0,778.664245605469,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,1.0,0.0,0.0,0.0,0.0,102.419998168945,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.494092851877213,0.5,0.0,0.0,5.11154460906982,0.0,0.0,1.0,0.17491489648819,0.0,0.0,0.0,0.0,0.0169459618628025,0.0,12.4556655883789,0.0,0.0294029656797647,0.0,1.63128232955933,0.0,0.0,7.34111166000366,3.47864675521851,0.0,0.0129863806068897,0.878476858139038,0.0,7.15036106109619,4.55761384963989,0.0,0.0,0.0,0.983613908290863,0.595967054367065,5.15594100952148,6.0,6.33161878585815,-0.214661285281181,0.0,0.0,1.05387628078461,0.0,3.84511208534241,2.0,0.0,0.0,0.0,0.0,0.0,2.87405204772949,0.0,0.0,0.0,14.0625,2.1725332736969
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,3.11111116409302,34.0,0.144337564706802,0.0,5.0,2.22222232818604,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.92996120452881,0.0,0.0,305.019989013672,0.0,0.0,0.0,0.0707106813788414,3.11699485778809,0.0,0.0,0.0,0.0,0.0,53.0,0.0,0.0,0.0,2.10860872268677,0.0,0.0,9.13445663452148,0.0,0.0,1.35281479358673,0.0,0.0,0.0,349.253570556641,0.0,8.66446208953857,0.0,0.858864784240723,61.0,0.0,0.0,10.2179288864136,0.0,0.538210809230804,0.0,0.0,0.0,9.99655437469482,0.0,0.341227769851685,0.0,0.0,359.273864746094,2.66418385505676,0.0,0.0,0.0353553406894207,0.0,0.0,0.0,390.70556640625,4.0,0.0,0.0,4.0,391.257781982422,0.0,0.0,0.0,0.0,65.222282409668,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.418953388929367,5.84190702438354,1.0,1.0,2.44179677963257,0.0,0.0,1.0,0.149716675281525,0.0,0.0,0.0,0.0,-0.0923533365130424,0.0,5.81999111175537,0.0,0.0312913693487644,0.0,0.288675129413605,0.0,0.0,3.8938467502594,0.40824830532074,0.0,-0.00867316219955683,0.100000001490116,0.0,3.09673547744751,0.433012694120407,0.0,0.0,0.0,0.106066018342972,0.0,2.1438467502594,0.0,0.40824830532074,-0.00512320687994361,0.0,0.0,0.100000001490116,0.0,1.48348951339722,0.0,0.0,0.0,0.0,0.0,0.0,1.02604758739471,0.0,0.0,0.0,6.125,0.709305644035339
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,20.3136005401611,98.0,1.14073717594147,0.0,16.0,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0500000007450581,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.9684085845947,0.0,0.0,3625.07006835938,0.0,0.0,0.0,0.144337564706802,9.99156379699707,3.0,0.0,0.0,0.0,0.0,812.0,0.0,0.0,0.606540024280548,6.67354440689087,0.0,0.0,27.5199165344238,0.0,1.57772159576416,4.19156122207642,0.0,0.0,0.0,1259.99682617188,0.0,25.6618518829346,0.0,2.73532772064209,2556.0,0.0,0.0,27.8246688842773,0.0,1.77255725860596,0.0,0.0,0.0,23.3294811248779,0.0,1.13911056518555,0.0,0.0,1248.67919921875,22.3294811248779,0.0,0.0,0.724666953086853,0.0,0.0,0.0,1254.91662597656,5.64385604858398,0.0,0.0,12.0,1154.26879882812,0.0,0.0,0.0,0.0,1100.14270019531,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,2.0,0.0,0.0,135.830001831055,0.0,0.264566838741302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.81237256526947,25.3299427032471,0.0,2.0,3.79973816871643,0.0,0.0,4.0,0.274783402681351,0.0,0.0,0.0,0.0,-0.218885973095894,0.0,18.589729309082,0.0,0.112157717347145,0.0,0.816496610641479,0.0,0.0,12.1258974075317,0.577350258827209,0.0,-0.0243804603815079,0.102062076330185,0.0,9.37545204162598,0.40824830532074,0.0,0.0,0.0,0.0721687823534012,0.0,5.56294870376587,0.0,0.288675129413605,-0.0056712687946856,0.0,0.0,0.0510310381650925,0.0,3.75682210922241,0.0,0.0,0.0,0.0,0.0,0.0,2.53147435188293,0.0,0.0,0.0,25.0,1.70163440704346
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,11.6201581954956,164.0,2.06637763977051,0.0,0.0,8.62809944152832,0.0,0.0,2.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.71950435638428,0.0,0.25,0.0,2.80724143981934,0.0,0.428972601890564,0.0,15.8044118881226,0.0,0.0,772.150024414062,0.0,0.0,0.0481125228106976,0.88196462392807,8.3184814453125,0.0,0.0,0.0,0.0780694037675858,0.0,867.0,0.027857543900609,1.0,0.0,6.00929927825928,0.0,0.0984628722071648,55.5469589233398,0.0,0.0,3.57955932617188,0.0,0.0,0.0,1431.2666015625,0.00259783212095499,42.2633094787598,0.0,2.23681163787842,3429.0,0.0,0.0,73.8060455322266,0.0,1.30607664585114,0.136082768440247,0.0,0.0,73.2384414672852,0.0,0.602151036262512,0.0,0.0,1653.5283203125,77.2206039428711,0.0,0.0,0.280600190162659,11.0,0.0,0.339632898569107,2262.330078125,6.0,0.0,0.0,0.0,2274.02905273438,0.0,0.0,0.0,0.0,2053.78881835938,0.470588237047195,0.0,0.0,0.0,0.333333343267441,0.333333343267441,0.0,0.0,2.0,0.0,49.0,0.0,0.0,0.0,0.0,0.0,83.6399993896484,6.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.458728224039078,3.48490142822266,1.0,2.0,13.0609283447266,0.0,0.0,2.0,1.34256958961487,0.0,0.0,1.45992827415466,0.0,-0.888852179050446,0.0,24.267219543457,0.0,0.337180703878403,0.0,4.52864742279053,1.0,0.0,14.692195892334,6.42000913619995,1.0,-0.0583386234939098,1.27839088439941,0.557677507400513,15.2916603088379,9.63953590393066,2.0,0.0,8.0,1.45984244346619,0.846352696418762,10.2964544296265,0.0,12.881706237793,-0.213429600000381,0.0,0.0,1.49765920639038,0.144337564706802,8.44578742980957,6.0,0.0,0.0,0.0,0.0,0.0,5.78937005996704,0.0,0.0,0.0,28.2387504577637,3.44602537155151
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,7.78799343109131,140.0,2.62852501869202,0.0,0.0,4.54321002960205,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,8.22002506256104,0.0,0.0,0.0,3.49456715583801,0.0,0.0,0.0,14.1694602966309,0.0,0.0,575.140014648438,0.0430331490933895,1.0,0.126026153564453,1.31652355194092,7.96703433990479,1.0,0.0,0.0,0.226470544934273,0.0,455.0,0.0369084998965263,1.0,0.200000002980232,6.8052282333374,0.0,0.309225648641586,58.7799453735352,0.0,0.666666686534882,4.86111354827881,0.0,0.0,0.0785674229264259,1841.35717773438,0.0100173121318221,41.481071472168,0.70710676908493,3.59393405914307,1575.0,0.0,0.0,77.2592468261719,0.0,2.21415400505066,0.280400365591049,0.0,1.0,77.9726333618164,0.0,1.25060284137726,0.0,0.0,2244.41918945312,86.0867233276367,0.0,0.0,0.752675712108612,5.0,0.0,0.583555698394775,3354.11401367188,5.70043992996216,0.0,0.0,2.0,3512.50146484375,0.0,1.0,0.0,0.0,3304.50073242188,0.454545468091965,1.0,0.0,0.0,0.111111111938953,0.0,0.0,0.0,2.0,0.0,46.0,0.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.955593645572662,0.721124768257141,0.0,0.0,7.67534255981445,0.0,0.0,2.0,0.949873328208923,0.0,0.0,1.39717316627502,0.0,-0.364611893892288,0.0,20.0245800018311,0.0,-0.0919504836201668,0.0,4.2318811416626,3.0,0.0,11.7849292755127,7.09564399719238,2.0,0.177783161401749,2.51486754417419,0.577350258827209,12.725323677063,9.99456119537354,0.0,0.0,6.0,3.62379121780396,1.38933706283569,9.2153377532959,1.0,15.3726072311401,-0.412363022565842,0.0,0.0,4.34251403808594,0.311004221439362,7.24351835250854,2.0,0.0,0.0,0.0,0.0,0.0,5.92833662033081,0.0,0.0,0.0,22.2908096313477,3.58386874198914
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,6.85714292526245,116.0,2.10506391525269,0.0,0.0,4.30839014053345,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.86643552780151,0.0,0.0,0.0,1.69891178607941,0.0,0.577350258827209,0.0,14.7491464614868,0.0,0.0,1387.06994628906,0.0263523142784834,0.0,0.0579439327120781,2.20462489128113,7.7752423286438,1.0,0.0,0.0,0.13613785803318,0.0,350.0,0.288675129413605,0.0,0.0,7.30938148498535,0.0,0.283064633607864,40.4688911437988,0.0,0.0,3.63718104362488,0.0,0.0,0.0962250456213951,1533.22973632812,0.0589255653321743,29.422477722168,0.0,2.43437957763672,1031.0,0.0,1.0,47.8993873596191,0.0,1.6330189704895,0.255448669195175,0.0,1.0,51.720890045166,1.90365397930145,0.932654917240143,0.0,0.0,1794.19519042969,54.5051040649414,0.0,1.78986060619354,0.528089702129364,6.0,0.0,0.529612004756927,2581.24340820312,5.45943164825439,0.0,7.28521108627319,1.0,2499.61938476562,0.0,0.0,0.0,2.07621812820435,2290.03930664062,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,1.0,0.0,34.0,5.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.819672822952271,0.333333343267441,0.0,1.0,6.50159645080566,0.0,0.0,6.0,0.537991583347321,0.0,0.0,0.365148365497589,0.0,-0.350719213485718,0.0,16.6543369293213,0.0,0.10136341303587,0.0,3.06455016136169,2.0,0.0,10.0912427902222,4.85551023483276,2.0,0.00276576145552099,2.1981954574585,0.288675129413605,10.6549472808838,6.57274723052979,2.0,0.0,0.0,2.45004916191101,0.798869490623474,7.34685468673706,1.0,9.7881441116333,-0.052063200622797,0.0,0.0,2.89425873756409,0.144337564706802,5.88321685791016,2.0,0.0,0.0,0.0,0.0,0.0,4.83872890472412,0.0,0.0,0.0,18.3402652740479,3.20738816261292
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,3.86776852607727,76.0,1.57757937908173,0.0,2.0,1.75999999046326,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.60305976867676,0.0,0.0,659.039978027344,0.212861090898514,0.0,0.192339852452278,0.34552201628685,6.02056169509888,3.0,0.0,0.0,0.215128555893898,0.0,177.0,0.0,0.0,0.0,4.66793203353882,0.0,0.0502961166203022,21.2077178955078,0.0,0.0,3.66204619407654,0.0,0.0,0.240562617778778,1046.23681640625,0.0,20.3366813659668,0.0,2.94604754447937,293.0,0.0,0.0,27.4727191925049,0.0,1.62337851524353,0.358304977416992,0.0,0.0,20.3868732452393,0.0,1.03595471382141,0.0,0.0,1226.00463867188,19.2240390777588,0.0,0.0,0.670545279979706,6.0,0.0,0.537174642086029,1694.97827148438,4.80735492706299,0.0,0.0,1.0,1269.35095214844,0.0,0.0,0.0,0.0,1042.81079101562,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,,2.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.688822329044342,4.68483638763428,0.0,0.0,8.68047523498535,0.0,0.0,2.0,0.195644080638885,0.0,0.0,0.0,0.0,-0.12717941403389,0.0,9.38046932220459,0.0,-0.0122238481417298,0.0,0.666666686534882,2.0,0.0,6.93265295028687,1.79911375045776,0.0,0.0627132728695869,0.851616382598877,0.0,6.08063745498657,2.91918921470642,0.0,0.0,0.0,1.36096084117889,0.16666667163372,5.34399080276489,0.0,3.5646960735321,-0.0218615140765905,0.0,0.0,1.33763945102692,0.0,4.59271669387817,4.0,0.0,0.0,0.0,0.0,0.0,3.23723077774048,0.0,0.0,1.0,9.2421875,2.26744174957275
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,5.36507940292358,72.0,0.856304705142975,0.0,3.0,3.5,6.37712240219116,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,7.25409173965454,0.0,0.0,231.119995117188,0.0,0.0,0.0316227748990059,0.400000005960464,3.59281182289124,0.0,0.0,0.0,0.0424264073371887,0.0,147.0,0.0,0.0,0.0,2.65711736679077,0.0,0.0500000007450581,21.8067417144775,0.0,0.0,1.6722936630249,0.0,0.0,0.0,512.030212402344,0.0,20.3978710174561,0.0,1.00931572914124,354.0,0.0,0.0,28.7212791442871,0.0,0.667389750480652,0.0680413842201233,0.0,3.0,27.6435871124268,0.0,0.266233772039413,0.0,0.0,590.584045410156,26.2201118469238,0.0,0.0,0.113099835813046,0.0,0.0,0.117851130664349,793.209838867188,4.90689039230347,0.0,0.0,0.0,745.153259277344,0.0,0.0,0.0,0.0,545.465576171875,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.468774735927582,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.263083457946777,0.0,0.0,0.0,0.0,-0.214691951870918,0.0,11.5854215621948,0.0,0.38452285528183,0.0,1.5,0.0,0.0,6.9135913848877,2.99156379699707,0.0,-0.391737699508667,0.654698491096497,0.0,6.71939659118652,2.87944531440735,0.0,0.0,0.0,0.652071237564087,0.5,4.6449236869812,6.0,4.55764055252075,0.226417884230614,0.0,0.0,0.734403192996979,0.0,3.08827424049377,0.0,0.0,0.0,0.0,0.0,0.0,2.83909130096436,0.0,0.0,0.0,13.0666666030884,1.94140303134918
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,9.84959983825684,90.0,1.25108897686005,0.0,3.0,6.11999988555908,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.512992799282074,0.0,0.0,0.0,2.3292121887207,0.0,11.3802108764648,0.0,0.0,916.059997558594,0.0,0.0,0.0277777779847383,0.286596477031708,6.18588733673096,0.0,0.0,0.0,0.0277777779847383,0.0,354.0,0.0,2.0,0.0,3.64720773696899,0.0,0.0448895953595638,24.6468143463135,0.0,0.0,2.26876330375671,0.0,0.0,0.0,920.075134277344,0.0,22.9888286590576,0.0,1.45283901691437,891.0,0.0,0.0,30.31223487854,0.0,0.817119419574738,0.0833333358168602,0.0,0.0,32.2019500732422,0.0833333358168602,0.387391597032547,0.0,0.0,1016.77294921875,32.9776573181152,0.0,2.4896399974823,0.204248741269112,4.0,0.0,0.0962250456213951,1289.36865234375,5.32192802429199,0.0,1.79132831096649,0.0,1331.41723632812,0.0,0.0,0.0,0.0,1196.66528320312,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,0.0,0.0,27.0,2.0,0.0,0.0,0.0,0.0,78.9000015258789,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.856904268264771,5.29627513885498,3.0,3.0,11.0235061645508,0.0,0.0,5.0,0.850766003131866,0.0,0.0,0.0,0.0,-0.526425659656525,0.0,14.9578189849854,0.0,0.116195566952229,0.0,1.03224515914917,0.0,0.0,9.59575366973877,2.35373115539551,0.0,0.202155575156212,0.571114242076874,0.0,7.82660627365112,3.59164381027222,3.0,0.0,0.0,0.732654929161072,0.248005643486977,5.97696113586426,3.0,4.83167171478271,-0.578171849250793,0.0,0.0,0.738219618797302,0.0,4.66928100585938,4.0,0.0,0.0,0.0,0.0,0.0,3.28544139862061,0.0,0.0,0.0,18.0499992370605,1.86520433425903
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,7.34999990463257,72.0,0.727913200855255,0.0,3.0,4.81663513183594,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.793700516223907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1448211669922,0.0,0.0,784.039978027344,0.0,0.0,0.0277777779847383,0.530440151691437,6.69466495513916,0.0,0.0,0.0,0.0511388927698135,0.0,246.0,0.0,1.0,0.0,4.71636581420898,0.0,0.0559016987681389,30.9749641418457,0.0,0.0,3.53200483322144,0.0,0.0,0.0,1105.55578613281,0.0,22.121955871582,0.0,2.34814858436584,505.0,0.0,0.0,31.1289596557617,0.0,1.39078009128571,0.0833333358168602,0.0,1.0,31.7450771331787,0.25,0.839963138103485,0.0,0.0,1197.79089355469,24.7933387756348,0.0,3.01045894622803,0.48274952173233,5.0,0.0,0.142258897423744,1458.7119140625,5.0,0.0,1.10064244270325,0.0,1371.47229003906,0.0,0.0,0.0,0.0,1010.85333251953,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,45.6100006103516,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.512072622776031,6.21063280105591,0.0,1.0,8.25508785247803,0.0,0.0,5.0,0.237367153167725,0.0,0.0,0.0,0.0,-0.187085449695587,0.0,11.9662551879883,0.0,0.143806740641594,0.0,0.89516818523407,0.0,0.0,7.66823387145996,1.9591121673584,1.0,-0.082731194794178,1.14199006557465,0.0,6.25710821151733,2.42052221298218,0.0,0.0,0.0,1.40148568153381,0.117851130664349,5.01917791366577,1.0,2.31119966506958,0.014423456043005,0.0,0.0,1.19400525093079,0.0,3.44549965858459,4.0,0.0,0.0,0.0,0.0,0.0,2.21497464179993,0.0,0.0,1.0,14.0625,1.25668525695801
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,5.77777767181396,64.0,0.556294977664948,0.0,0.0,4.88888883590698,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.98270320892334,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.82332038879395,0.0,0.0,494.040008544922,0.0,0.0,0.0277777779847383,0.540044903755188,4.65366125106812,0.0,0.0,0.0,0.043919637799263,0.0,176.0,0.0,0.0,0.0,3.477290391922,0.0,0.0,23.6216793060303,0.0,0.0,1.60915231704712,0.0,0.0,0.0,717.239807128906,0.0,17.2803840637207,0.0,1.07780790328979,335.0,0.0,0.0,24.7814311981201,0.0,0.538180232048035,0.0833333358168602,0.0,0.0,20.3983058929443,0.5,0.276656687259674,0.0,0.0,773.147521972656,20.8851184844971,0.0,1.19389832019806,0.0939000621438026,6.0,0.0,0.142258897423744,946.474548339844,4.80735492706299,0.0,2.49915194511414,1.0,800.034729003906,0.0,0.0,0.0,0.0,653.271606445312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,2.0,0.0,0.0,0.0,0.0,41.8199996948242,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.916679680347443,3.53277564048767,0.0,1.0,5.98511123657227,0.0,0.0,2.0,0.300720065832138,0.0,0.0,0.0,0.0,-0.249794781208038,0.0,10.5520420074463,0.0,0.169149279594421,0.0,1.18972265720367,1.0,0.0,6.57538747787476,1.31986618041992,1.0,-0.0679980739951134,0.483002573251724,0.0,6.10822629928589,2.30465960502625,1.0,0.0,0.0,0.584433495998383,0.0,3.65447378158569,0.0,2.19481444358826,0.0127077400684357,0.0,0.0,0.464042842388153,0.0,3.24380040168762,4.0,0.0,0.0,0.0,0.0,0.0,1.84395241737366,0.0,0.0,0.0,12.0714282989502,1.24631714820862
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.75,64.0,0.20833332836628,0.0,2.0,1.70132327079773,0.0,0.0,0.0,0.666666686534882,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.62865054607391,0.0,0.0,0.0,0.0,0.0,7.78142642974854,0.0,0.0,352.059997558594,0.0,0.0,0.0939849615097046,1.28307926654816,5.2593731880188,0.0,0.0,0.0,0.341446727514267,0.0,94.0,0.102189891040325,0.0,0.0,5.27919578552246,0.0,0.510542154312134,27.3533821105957,0.0,0.0,4.37070941925049,0.0,0.0,0.0,1133.42126464844,0.0510949455201626,28.9047393798828,0.0,2.87352848052979,172.0,0.0,0.0,34.2243843078613,0.0,2.05656957626343,0.0416666679084301,0.0,0.0,33.4524269104004,0.333333343267441,0.98984706401825,0.0,0.0,1301.27233886719,21.5539665222168,0.0,1.15470051765442,0.247461766004562,2.0,0.0,0.25,1954.45104980469,4.58496236801147,0.0,2.82842707633972,0.0,1747.31066894531,0.0,0.0,0.0,0.0,748.698120117188,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.489183604717255,1.0,0.0,2.0,1.63299322128296,0.0,0.0,4.0,0.324301987886429,0.0,0.0,0.0,0.0,-0.0540415570139885,0.0,9.56891441345215,0.0,0.0306772291660309,0.0,2.43428707122803,0.0,0.0,5.27249097824097,4.67830371856689,0.0,-0.144587486982346,2.93629193305969,0.40824830532074,6.05451250076294,5.56049585342407,0.0,0.0,0.0,3.81399273872375,0.888071179389954,4.62899303436279,4.0,7.9629077911377,-0.192828223109245,0.0,0.0,5.22934675216675,0.235702261328697,2.45323276519775,0.0,0.0,0.0,0.0,0.0,0.0,1.91871500015259,0.0,0.0,0.0,10.0833330154419,0.788675129413605
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,7.08692455291748,122.0,2.38838219642639,0.0,0.0,4.34567880630493,0.5,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.00029993057251,0.0,0.595275402069092,0.0,0.0,0.0,0.0,0.0,13.8193988800049,0.0,0.0,790.119995117188,0.0288675129413605,0.0,0.0925863832235336,1.37206614017487,7.96466159820557,2.0,0.0,0.0,0.159043774008751,0.0,367.0,0.0722591653466225,0.0,0.0,6.5626916885376,0.0,0.177370935678482,51.3207092285156,0.0,0.0,3.87579941749573,0.0,0.0,0.0785674229264259,1715.40173339844,0.0,39.8184700012207,0.0,2.85938143730164,1144.0,0.0,0.0,55.7024345397949,0.0,1.79836523532867,0.303412228822708,0.0,2.0,59.2339859008789,0.111111111938953,1.00670182704926,0.0,0.0,2019.287109375,74.6684112548828,0.0,0.80820620059967,0.625720381736755,6.0,0.0,0.617656052112579,2960.32543945312,5.52356195449829,0.0,3.11506390571594,0.0,2874.5966796875,0.0,0.0,0.0,0.0,2672.43530273438,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.200000002980232,0.0,0.0,1.51967132091522,0.0,0.0,0.0,0.0,0.0,0.769944190979004,0.333333343267441,0.0,1.0,6.08969736099243,0.0,0.0,2.0,0.699753224849701,0.0,0.0,0.0,0.0,-0.46362242102623,0.0,17.5245800018311,0.0,0.349033504724503,0.0,3.34349370002747,2.0,0.0,10.5087261199951,4.78810119628906,2.0,-0.345245897769928,1.84699952602386,0.353553384542465,11.1720151901245,8.30449390411377,0.0,0.0,2.0,2.5528392791748,0.602027714252472,7.63191413879395,3.0,11.290379524231,0.101094111800194,0.0,0.0,3.0750207901001,0.0,6.86936473846436,2.0,0.0,0.0,0.0,0.0,0.0,4.81751537322998,0.0,0.0,0.0,19.3263893127441,3.10229182243347
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.55765581130981,78.0,0.797337174415588,1.0,0.0,3.49519896507263,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.2173748016357,0.0,0.0,289.089996337891,0.0,0.0,0.0161374304443598,1.41261446475983,7.5323600769043,0.0,0.0,0.0,0.0614824593067169,0.0,194.0,0.111803397536278,0.0,0.0,6.77298021316528,0.0,0.112873218953609,53.5998229980469,0.0,0.0,4.85276556015015,0.0,0.0,0.0,969.223388671875,0.0,36.3745613098145,0.0,2.19068694114685,434.0,0.0,0.0,51.1480140686035,0.0,1.51746463775635,0.0555555559694767,0.0,0.0,58.7547569274902,0.25,0.818833470344543,0.0,0.0,1097.64379882812,50.1561470031738,0.0,0.333333343267441,0.421062976121902,3.0,0.0,0.205950379371643,1481.35949707031,5.0,0.0,1.48600459098816,0.0,1418.34838867188,0.0,0.0,0.0,0.0,1054.77124023438,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.737086653709412,0.0,2.0,0.0,2.82842707633972,0.0,0.0,0.0,0.587785661220551,1.0,0.0,0.0,0.0,-0.471382975578308,0.0,12.3449354171753,0.0,0.367950886487961,0.0,1.80055010318756,0.0,0.0,7.4148325920105,3.75468635559082,3.0,-0.305433213710785,2.60245728492737,0.176776692271233,6.88522672653198,4.28588771820068,3.0,0.0,0.0,2.49464178085327,0.284517794847488,5.65634155273438,0.0,5.41668701171875,0.127777829766273,0.0,0.0,2.58141398429871,0.0,3.40952301025391,1.0,0.0,0.0,0.0,0.0,0.0,2.6831591129303,0.0,0.0,0.0,14.0625,1.53990840911865
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,8.79084300994873,198.0,5.71649074554443,0.0,0.0,3.51734066009521,0.0,0.0,6.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.2407188415527,0.0,6.59288120269775,0.0,11.3824100494385,0.0,0.0,0.0,19.0305862426758,0.0,0.0,2359.1201171875,0.0,0.0,0.0837651267647743,2.07464027404785,10.562237739563,0.0,0.0,0.0,0.275249153375626,0.0,616.0,0.096824586391449,6.0,0.0,9.58513164520264,0.0,0.663078248500824,49.4029502868652,2.0,0.0,7.38569402694702,0.0,0.0,0.0,3037.45874023438,0.058705773204565,42.6053047180176,0.200000002980232,6.01271295547485,2696.0,0.0,0.0,73.2652435302734,0.0,4.43105220794678,0.151780605316162,0.0,1.0,102.415489196777,0.650697648525238,2.89141702651978,0.0,0.0,3883.44995117188,127.433067321777,0.0,0.812641024589539,1.93312275409698,8.0,0.0,0.679380238056183,6366.54833984375,6.08746290206909,0.0,9.74951362609863,2.0,7939.1787109375,0.0,0.0,0.0,1.59069108963013,7994.6630859375,0.454545468091965,1.0,0.0,0.0,0.25,0.0,0.0,0.0,1.0,0.0,83.0,3.0,0.0,0.0,0.0,0.0,201.850006103516,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.798093438148499,1.0,1.0,8.0,6.67383241653442,0.0,0.0,1.0,0.962012469768524,0.0,0.0,0.844213604927063,0.0,-0.161313682794571,0.0,25.6518173217773,0.0,-0.00809720903635025,0.0,4.28878307342529,3.0,0.0,15.610725402832,10.8556604385376,1.0,-0.364670753479004,4.47846221923828,0.262891709804535,16.2487964630127,21.2103939056396,0.0,0.0,0.0,7.35136604309082,1.99774813652039,14.2458972930908,3.0,36.0773658752441,-0.260594606399536,0.0,0.0,10.6620197296143,0.254297226667404,13.4533796310425,2.0,0.0,0.0,0.0,0.0,0.0,10.9685115814209,0.0,0.0,0.0,27.0460186004639,7.58956289291382
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,13.2231407165527,118.0,2.19306755065918,0.0,7.0,8.71005916595459,0.25,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,4.64039134979248,0.0,2.07621812820435,0.0,0.0,0.0,1.43587291240692,0.0,15.1030654907227,0.0,0.0,1850.07995605469,0.0,0.0,0.020833333954215,0.420629739761353,8.70460224151611,0.0,0.0,0.0,0.0418704636394978,0.0,602.0,0.0,1.0,0.0,5.91627931594849,0.0,0.0478688888251781,31.3667907714844,0.0,0.0,3.82730865478516,0.0,0.0,0.0,1330.12426757812,0.0,29.5425109863281,0.0,2.55548405647278,1863.0,0.0,0.0,38.6448822021484,0.0,1.68630254268646,0.0555555559694767,0.0,0.0,42.0888671875,0.0625,1.02587997913361,0.0,0.0,1474.01574707031,47.7721710205078,0.0,3.54737591743469,0.63264262676239,7.0,0.0,0.142717450857162,1877.1064453125,5.70043992996216,0.0,1.35085594654083,7.0,2014.11572265625,0.0,0.0,0.0,0.0,1967.27160644531,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,2.0,0.0,0.0,0.0,0.0,94.5800018310547,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.672070503234863,13.2283449172974,1.0,1.0,12.7224225997925,0.0,0.0,2.0,0.386456578969955,0.0,0.0,0.0,0.0,-0.135092437267303,0.0,19.5267333984375,0.0,-0.0165358185768127,0.0,1.56771421432495,0.0,0.0,12.4002847671509,3.08633852005005,0.0,-0.00755815440788865,0.750617384910583,0.0,10.5030183792114,4.62620306015015,1.0,0.0,0.0,0.984640419483185,0.383276641368866,7.44542837142944,5.0,7.08583450317383,0.0452958308160305,0.0,0.0,1.17559278011322,0.0,5.94012260437012,2.0,0.0,0.0,0.0,0.0,0.0,4.70700168609619,0.0,0.0,0.0,24.0384616851807,3.42326045036316
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,6.55401659011841,66.0,0.353553384542465,1.0,3.0,7.875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.4536924362183,0.0,0.0,1015.05999755859,0.0,0.0,0.0,4.52800750732422,10.2177677154541,0.0,0.0,0.0,0.0,0.0,176.0,0.947782635688782,0.0,0.0,12.2639818191528,0.0,0.0,40.5826110839844,1.0,0.0,8.61229228973389,0.0,0.0,0.0,1156.08557128906,0.0,36.3139381408691,0.0,8.20345878601074,412.0,0.0,0.0,52.6656303405762,0.0,5.30291700363159,0.0,0.0,0.0,36.389705657959,1.94994282722473,5.70128536224365,0.0,0.0,1234.228515625,41.1720733642578,0.0,3.59944701194763,1.64316761493683,0.0,0.0,0.0,1508.74377441406,4.90689039230347,0.0,0.0,0.0,1294.44665527344,0.0,0.0,0.0,2.29578280448914,1126.73022460938,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,16.0,5.0,0.0,0.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.710717618465424,0.75,0.0,0.0,0.0,0.0,0.0,7.0,0.323013633489609,0.0,0.0,0.721124768257141,0.0,-0.255111306905746,0.0,11.9497470855713,0.0,0.203384175896645,0.0,2.48743677139282,0.0,0.0,6.8284273147583,2.18566012382507,0.0,-0.193389430642128,4.59107398986816,0.530330061912537,6.72487354278564,3.0909903049469,2.0,0.0,0.0,7.70150947570801,0.0,3.41421365737915,0.0,2.10485434532166,0.121190220117569,0.0,0.0,7.24458932876587,0.0,2.62760186195374,0.0,0.0,0.0,0.0,0.0,0.0,1.15533006191254,0.0,0.0,2.0,15.0,1.03033006191254
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,7.01000022888184,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,0.0,0.0,0.0,11.6959047317505,0.0,1.33209192752838,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77306795120239,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6674565076828,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,-0.0784795805811882,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,10.7142858505249,100.0,1.48136377334595,0.0,0.0,7.90842866897583,0.0,0.0,2.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32350397109985,0.0,0.0909090936183929,0.0,0.0,0.0,0.852802872657776,0.0,13.4924612045288,0.0,0.0,834.099975585938,0.0,0.0,0.0277777779847383,0.479077249765396,6.6298041343689,0.0,0.0,0.0,0.0248451996594667,0.0,420.0,0.0,0.0,0.0,4.30932474136353,0.0,0.0166666675359011,38.7933349609375,0.0,0.0,2.47907018661499,0.0,0.0,0.0,1360.98071289062,0.0,28.6616039276123,0.0,1.56766033172607,1189.0,0.0,0.0,41.601375579834,0.0,0.95037716627121,0.0833333358168602,0.0,0.0,38.6935348510742,0.0769230797886848,0.393195003271103,0.0,0.0,1492.92895507812,48.4480857849121,0.0,1.00394487380981,0.235042124986649,6.0,0.0,0.117851130664349,1883.67993164062,5.45943164825439,0.0,2.11601543426514,0.0,1902.40283203125,0.0,0.0,2.0,0.0,1855.13806152344,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,28.0,2.0,0.0,0.0,0.0,0.0,185.960006713867,2.0,1.67667174339294,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.573003888130188,3.96540641784668,0.0,4.0,6.8165454864502,0.0,0.0,0.0,0.74254035949707,0.0,0.0,0.0,0.0,-0.68756365776062,0.0,16.5351696014404,0.0,0.554872155189514,0.0,1.48803389072418,0.0,0.0,10.4559278488159,2.47690725326538,0.0,-0.386142015457153,0.662158608436584,0.0,8.98460865020752,3.63153743743896,2.0,0.0,0.0,0.850423991680145,0.0833333358168602,6.480055809021,0.0,4.50553750991821,0.212169349193573,0.0,0.0,0.922981262207031,0.0,4.83826780319214,4.0,0.0,0.0,0.0,0.0,0.0,3.43329286575317,0.0,0.0,0.0,20.0454540252686,1.96771156787872
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.3125,58.0,0.380336970090866,0.0,0.0,5.48096895217896,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.70710676908493,0.0,9.33009624481201,0.0,0.0,494.070007324219,0.0,0.0,0.0,0.447005808353424,4.91400766372681,0.0,0.0,0.0,0.0,0.0,161.0,0.0,0.0,0.0,3.19255828857422,0.0,0.0706435441970825,23.5311241149902,0.0,0.0,1.8198299407959,0.0,0.0,0.0,718.696838378906,0.0,18.8864231109619,0.0,0.94701474905014,337.0,0.0,0.0,23.3808555603027,0.0,0.480935782194138,0.0,0.0,1.0,27.8798160552979,1.13008189201355,0.123080663383007,0.0,0.0,746.991577148438,22.164493560791,0.0,0.0,0.0519884414970875,0.0,0.0,0.0,879.05810546875,4.80735492706299,0.0,3.5361020565033,0.0,869.51220703125,0.0,0.0,0.0,0.0,706.517272949219,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,99.7900009155273,0.0,0.333333343267441,0.0,0.0,0.471404522657394,0.0,0.0,0.0,0.0,2.0,0.722450256347656,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.500825941562653,0.0,0.0,0.0,0.0,-0.35731640458107,0.0,11.13782787323,0.0,0.0755857601761818,0.0,0.981125235557556,0.0,0.0,6.52327442169189,2.22305798530579,0.0,0.117517948150635,0.739745199680328,0.0,5.36223173141479,2.19790649414062,1.0,0.0,0.0,0.80246776342392,0.288675129413605,4.04669427871704,1.0,2.36686515808105,-0.0335905402898788,0.0,0.0,0.786946952342987,0.0,2.08585000038147,0.0,0.0,0.0,0.0,0.0,0.0,1.21754932403564,0.0,0.0,1.0,14.0,0.722775995731354
\ No newline at end of file
+SMILES,Kier2,ATSc3,SP-0,ATSp1,VP-4,ATSc4,ATSp2,VP-5,topoShape,Kier3,C1SP2,ATSc5,ATSp3,VP-6,C2SP2,SP-3,ATSp4,VP-7,khs.sOH,C1SP3,C2SP3,VC-3,SP-4,ATSp5,SPC-4,VC-4,SP-5,SPC-5,SCH-5,WPATH,VC-5,SP-6,MDEO-22,SPC-6,SCH-6,SP-7,SCH-7,khs.sCl,MDEC-12,MDEC-33,SC-3,MDEC-13,VCH-5,ECCEN,VCH-6,khs.ssO,khs.sssN,VCH-7,VPC-4,ATSm1,SC-5,khs.ssCH2,khs.dsN,VPC-5,ATSm2,VPC-6,ATSm3,fragC,khs.ssS,ATSm4,khs.dsssP,ATSm5,VP-0,MDEO-11,khs.dssC,geomShape,VP-1,MDEO-12,TopoPSA,MDEN-22,khs.dO,VP-2,MDEC-22,ATSc1,Kier1,PetitjeanNumber,MDEC-23,ATSc2,VP-3
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,6.01171875,-0.0625816434621811,14.1649255752563,1671.08520507812,4.03802442550659,0.0842152461409569,1986.61828613281,2.58812427520752,0.800000011920929,3.12244892120361,0.0,-0.0374845713376999,2874.470703125,1.76239788532257,5.0,7.27803897857666,2678.61987304688,0.948762476444244,0.0,2.0,2.0,1.4749641418457,6.47003507614136,2609.24438476562,3.48787593841553,0.0510310381650925,4.40848445892334,6.45834922790527,0.246399641036987,753.0,0.124996617436409,3.26565074920654,0.0,8.3285026550293,0.403259873390198,2.07287216186523,0.511249542236328,2.0,0.0,2.18224716186523,1.74481725692749,0.0,0.114827267825603,301.0,0.250441700220108,1.0,1.0,0.297251284122467,2.23521614074707,80.5380325317383,0.260110020637512,5.0,0.0,3.84781551361084,33.411247253418,4.60160636901855,53.8253860473633,1064.06994628906,0.0,54.1557273864746,0.0,63.4700775146484,13.9321451187134,0.0,0.0,0.802934885025024,8.18894577026367,0.0,,0.5,0.0,7.31041860580444,7.63563060760498,0.422011852264404,14.9173555374146,0.444444447755814,10.8951015472412,-0.204527392983437,4.8261604309082
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,4.67999982833862,-0.022059790790081,9.96625518798828,944.191284179688,2.48398947715759,0.0430801846086979,1063.29992675781,1.93499660491943,0.800000011920929,2.75,0.0,0.0414571054279804,1397.30212402344,1.09885156154633,0.0,4.7876935005188,1250.13012695312,0.589834570884705,0.0,4.0,4.0,0.697213590145111,3.51453518867493,823.581909179688,1.75930559635162,0.0,3.00613451004028,2.1989119052887,0.0,315.0,0.0625,1.83991479873657,0.0,2.88035488128662,0.16666667163372,1.04034233093262,0.262891709804535,0.0,4.01577949523926,1.0,0.910683631896973,0.894427180290222,0.0,200.0,0.111803397536278,0.0,2.0,0.167705103754997,1.33956229686737,14.7199764251709,0.0833333358168602,8.0,0.0,1.57294845581055,15.9971113204956,1.85278844833374,20.6647415161133,1187.02001953125,0.0,18.3323707580566,0.0,12.3323707580566,9.5512809753418,0.0,2.0,0.74873548746109,5.82355165481567,0.0,,0.0,0.0,4.81365871429443,9.90748405456543,0.197275653481483,10.5155553817749,0.444444447755814,8.59655952453613,-0.125174596905708,3.68120312690735
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,6.01171875,-0.105688974261284,14.9662551879883,1788.92126464844,2.78280520439148,0.0800458118319511,2118.89111328125,1.83735752105713,1.0,3.27662110328674,0.0,0.043412908911705,3077.27563476562,1.0295535326004,10.0,7.34388542175293,3252.53540039062,0.785712778568268,,1.0,0.0,2.46805334091187,5.27759647369385,2800.99780273438,5.67183017730713,0.392416596412659,4.07032012939453,8.12655830383301,0.0,744.0,0.788515388965607,2.62091851234436,0.0,11.0436019897461,0.16666667163372,1.85684418678284,0.25,,0.0,1.53261888027191,2.65470051765442,0.0,0.0,301.0,0.0555555559694767,,0.0,0.0907718539237976,3.2610764503479,59.3382377624512,1.51036298274994,0.0,0.0,4.27517080307007,31.0907783508301,5.03488159179688,69.7966995239258,520.059997558594,,64.6417007446289,,60.6526908874512,13.7354831695557,0.0,0.0,0.726434886455536,7.45107460021973,0.0,20.2299995422363,0.0,,7.37605953216553,8.69190216064453,0.276212781667709,16.3718814849854,0.5,12.3619976043701,-0.0928479954600334,4.25868463516235
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,15.0089235305786,0.51707923412323,22.6396179199219,1969.78576660156,2.99299693107605,-0.346795171499252,2231.376953125,2.0487334728241,1.0,10.2083330154419,1.0,0.371152877807617,2920.15380859375,1.23961889743805,12.0,9.62779331207275,3026.7626953125,0.775148987770081,3.0,1.0,0.0,0.73442941904068,7.44694137573242,2989.29223632812,3.29952478408813,0.0,5.76913738250732,4.86470222473145,0.0,2872.0,0.0166666675359011,4.00751352310181,0.355689316987991,6.43344736099243,0.170103460550308,3.04761838912964,0.216506347060204,0.0,2.85227680206299,7.11775493621826,1.81173121929169,3.81638789176941,0.0,676.0,0.0561312772333622,3.0,0.0,0.0902630686759949,1.17988204956055,43.2145195007324,0.0833333358168602,1.0,4.0,1.52087438106537,39.6578788757324,1.69609034061432,54.570484161377,1986.10998535156,1.0,54.6859321594238,0.0,55.7047996520996,17.9058933258057,0.381571412086487,4.0,0.941666305065155,9.6083583831787,1.68707680702209,163.119995117188,2.06597971916199,0.0,6.78241920471191,9.83304405212402,0.998324871063232,27.24609375,0.5,15.6165952682495,-0.830695509910583,4.42312240600586
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.17479181289673,-0.0395347066223621,13.4996356964111,1708.55078125,3.44831490516663,-0.0138863427564502,2025.01196289062,2.69017839431763,1.0,2.65927982330322,2.0,0.00565024605020881,2885.89379882812,1.70590054988861,2.0,6.90099382400513,2677.8310546875,1.16393792629242,0.0,2.0,2.0,2.80946946144104,4.82265472412109,2071.3046875,5.07260036468506,0.454568654298782,4.03859043121338,5.97718906402588,0.0641500279307365,567.0,1.65731203556061,2.42504143714905,0.0,8.53145694732666,0.347716152667999,1.55934536457062,0.615596115589142,4.0,0.0,4.4615421295166,2.13230037689209,0.0,0.0372678004205227,235.0,0.184332758188248,0.0,1.0,0.278502225875854,5.94472932815552,56.8876953125,1.06674861907959,2.0,0.0,5.07513189315796,31.5867538452148,5.51774215698242,73.2724914550781,478.079986572266,1.0,90.4400482177734,0.0,42.1304550170898,12.8249940872192,0.25,2.0,0.933929324150085,7.62444305419922,0.0,62.6800003051758,0.0,2.0,8.20241355895996,3.96540641784668,0.508817732334137,14.4099721908569,0.5,6.99928522109985,-0.194331899285316,6.16645097732544
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,5.671875,0.368721663951874,9.6817979812622,735.499816894531,1.15374362468719,-0.405190736055374,799.251586914062,0.649015843868256,1.0,3.70370364189148,0.0,0.302039384841919,988.957946777344,0.399184584617615,0.0,3.53191804885864,910.088134765625,0.129548981785774,0.0,4.0,0.0,0.275466829538345,3.18605184555054,729.260864257812,1.09341299533844,0.0,2.07997059822083,2.0614230632782,0.0,260.0,0.0,1.4998060464859,0.0,2.38911962509155,0.0680413842201233,0.610650420188904,0.164266422390938,1.0,1.51185786724091,1.5,0.696923434734344,1.42275726795197,0.0,151.0,0.0180421955883503,0.0,0.0,0.0365953594446182,0.36317178606987,22.5126934051514,0.0,2.0,2.0,0.55086213350296,16.6135902404785,0.543477118015289,23.7368316650391,573.059997558594,0.0,20.7315120697021,0.0,23.0715236663818,8.51988410949707,0.0,2.0,0.867762565612793,4.72588682174683,0.0,,4.0612621307373,0.0,2.85856318473816,0.16666667163372,0.364419013261795,11.0769233703613,0.5,1.88988161087036,-0.3445865213871,1.61436033248901
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,5.02422142028809,-0.18852624297142,9.8449354171753,686.090454101562,1.1948025226593,0.202839002013206,755.617309570312,0.64647251367569,1.0,3.70370364189148,1.0,-0.0449024625122547,954.267883300781,0.354987353086472,6.0,3.72395634651184,828.989013671875,0.0826339572668076,1.0,1.0,0.0,0.476120948791504,2.70435452461243,529.8056640625,1.64910209178925,0.0,2.00735235214233,2.01554727554321,0.0,266.0,0.0385758392512798,1.305624127388,0.0,2.54828882217407,0.0680413842201233,0.440141081809998,0.184195280075073,2.0,0.0,2.18224716186523,1.09929239749908,0.0,0.0,155.0,0.0240562614053488,1.0,0.0,0.0643754005432129,0.649613857269287,30.7489147186279,0.117851130664349,1.0,0.0,0.807590544223785,18.2318420410156,0.802930772304535,27.2418785095215,205.050003051758,0.0,27.9520568847656,0.0,25.5642414093018,7.97065448760986,0.5,1.0,0.803885221481323,4.1460108757019,0.666666686534882,46.5299987792969,0.0,1.0,3.10079336166382,2.33481526374817,0.430065751075745,11.0769233703613,0.5,7.61591911315918,-0.167006641626358,1.77554035186768
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,6.62224864959717,-0.0147260650992393,17.6983070373535,1635.85473632812,3.34725308418274,-0.0769924074411392,1972.45239257812,2.25339484214783,1.0,4.06559991836548,0.0,0.0597031563520432,2799.35864257812,1.35009622573853,5.0,8.15523910522461,2849.39086914062,0.71968138217926,0.0,2.0,3.0,1.40758347511292,6.60681915283203,2770.7919921875,5.66123580932617,0.0857578963041306,5.03832149505615,8.05831909179688,0.117851130664349,1255.0,0.303021281957626,3.714524269104,0.0,11.2497844696045,0.411054402589798,2.29185461997986,0.719620048999786,0.0,1.12478840351105,8.50727558135986,3.76160454750061,1.69891178607941,0.0481125228106976,404.0,0.226064890623093,1.0,0.0,0.322794586420059,2.23980665206909,38.0917510986328,1.11541044712067,2.0,0.0,2.90940475463867,37.5815582275391,3.58173418045044,51.6867256164551,1212.08996582031,0.0,51.4854469299316,0.0,57.2038764953613,13.2194185256958,0.814325273036957,1.0,0.666986346244812,8.4912281036377,0.516459047794342,,0.0,3.0,7.33503913879395,3.81499123573303,0.678459644317627,18.7810649871826,0.5,14.5546579360962,-0.226721212267876,4.6666431427002
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,9.87128162384033,0.0411930680274963,21.2232494354248,1592.0673828125,2.81618618965149,-0.0091674504801631,1893.42724609375,1.95818734169006,0.833333313465118,5.79561042785645,0.0,0.101698078215122,2698.53637695312,1.12224113941193,10.0,9.4638557434082,3003.16674804688,0.560302436351776,0.0,4.0,0.0,0.895420014858246,7.38552904129028,2861.79443359375,6.07639122009277,0.0134987309575081,6.35984659194946,8.34957599639893,0.0,1865.0,0.191200897097588,4.84142160415649,0.0,12.7470693588257,0.12359693646431,2.59478664398193,0.308198094367981,1.0,1.71464776992798,7.14635419845581,3.33446025848389,1.61451458930969,0.0,490.0,0.0448895953595638,0.0,1.0,0.0917475074529648,1.81182384490967,45.8987693786621,1.04390573501587,2.0,0.0,2.28189277648926,36.3236694335938,2.79999351501465,58.5253219604492,925.119995117188,0.0,63.7974739074707,0.0,70.0388031005859,14.921350479126,1.44224953651428,0.0,0.657755076885223,8.06582641601562,0.0,71.5199966430664,0.0,4.0,5.99667167663574,5.49318552017212,0.557290196418762,24.2711067199707,0.454545468091965,15.3983068466187,-0.233581453561783,4.25312232971191
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,4.79289960861206,0.00200196006335318,8.10444831848145,557.022033691406,0.907471597194672,0.0071904007345438,593.067016601562,0.535497665405273,1.0,2.84444451332092,0.0,-0.000763180374633521,706.748291015625,0.243633925914764,7.0,3.24060010910034,609.726684570312,0.118634916841984,0.0,1.0,0.0,0.164266422390938,2.33665585517883,369.006317138672,0.925812005996704,0.0,1.69104409217834,1.17459428310394,0.0,170.0,0.0,0.971404492855072,0.0,1.19574868679047,0.0833333358168602,0.554737865924835,0.117851130664349,0.0,3.32753610610962,0.333333343267441,0.40824830532074,1.09204828739166,0.0,125.0,0.0277777779847383,1.0,0.0,0.027377737686038,0.313275456428528,11.7744693756104,0.0,0.0,0.0,0.347867757081985,11.6641836166382,0.290380626916885,13.6641836166382,419.010009765625,0.0,12.6641836166382,0.0,8.33209228515625,6.87234973907471,0.0,0.0,0.852358758449554,3.63309836387634,0.0,9.22999954223633,0.0,0.0,2.27315974235535,6.67872285842896,0.151841133832932,9.09090900421143,0.5,7.00378656387329,-0.0862094461917877,1.47491872310638
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,15.7889270782471,0.196051120758057,20.777811050415,1593.48608398438,3.17791032791138,-0.035453774034977,1729.32397460938,2.07339024543762,0.888888895511627,10.053539276123,2.0,-0.322182655334473,2116.28857421875,1.06930863857269,4.0,8.48372745513916,2239.41625976562,0.457961708307266,0.0,6.0,8.0,0.635919213294983,6.11735105514526,2128.32373046875,2.93108129501343,0.0,4.73459577560425,4.20715475082397,0.0,2388.0,0.0448895953595638,2.94688487052917,0.200000002980232,5.50676584243774,0.0833333358168602,1.70861983299255,0.096225045621395,0.0,8.30852031707764,5.00828838348389,1.15181839466095,3.53208184242249,0.0,690.0,0.0277777779847383,2.0,0.0,0.0277777779847383,1.36898148059845,31.0978755950928,0.248005643486977,10.0,0.0,1.51242673397064,29.9925518035889,1.42923772335052,37.5414886474609,3600.0400390625,0.0,42.6492881774902,0.0,43.9776573181152,18.1681632995605,0.200000002980232,2.0,0.94630342721939,10.9991140365601,1.26491105556488,52.5999984741211,0.0,2.0,7.57551145553589,16.3074645996094,0.544975399971008,26.0357151031494,0.470588237047195,19.6782150268555,-0.3643958568573,5.35370397567749
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,7.92000007629395,0.0519969090819359,17.1983070373535,1613.55224609375,3.99592351913452,0.0612847097218037,1932.22741699219,2.63785648345947,1.0,4.15879011154175,0.0,-0.257325053215027,2821.77661132812,1.59174394607544,5.0,7.65910482406616,2941.099609375,0.961963832378387,0.0,3.0,3.0,1.16459262371063,6.82029151916504,2770.91625976562,4.20538949966431,0.0155869917944074,5.29377841949463,7.96086883544922,0.0641500279307365,1087.0,0.332788020372391,3.83800935745239,0.0,11.6233434677124,0.30731725692749,2.57373046875,0.665651738643646,1.0,1.43458831310272,6.45510816574097,2.49331903457642,0.993219435214996,0.0496903993189335,355.0,0.235039800405502,1.0,1.0,0.4352146089077,2.60053944587708,79.9714202880859,0.608359217643738,2.0,0.0,4.22801399230957,34.6786918640137,5.40672016143799,58.1767959594727,1015.08001708984,0.0,71.5603637695312,0.0,98.3399963378906,14.5674390792847,0.0,0.0,0.734151124954224,8.29586887359619,0.0,,0.0,0.0,6.71203279495239,5.82961845397949,0.698850095272064,19.3263893127441,0.5,14.4412622451782,-0.356642156839371,5.16219615936279
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.85185182094574,-0.170003339648247,6.07735013961792,353.738128662109,0.0,0.119563356041908,365.384185791016,0.0,0.5,2.66666674613953,0.0,0.0,425.074951171875,0.0,0.0,1.73205077648163,205.307388305664,0.0,2.0,2.0,0.0,1.90012776851654,0.0,0.0,2.5980761051178,0.420848786830902,0.0,0.577350258827209,0.0,42.0,0.222692251205444,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.65470051765442,0.0,0.0,29.0,0.0,0.0,0.0,0.0,1.19230616092682,31.687198638916,0.866025388240814,0.0,0.0,0.376418590545654,12.5193958282471,0.0,39.4321250915527,39.0499992370605,0.0,23.5919132232666,0.0,0.0,5.37345790863037,0.5,0.0,0.691291034221649,2.5059130191803,0.0,40.4599990844727,0.0,0.0,3.28422093391418,0.0,0.341715097427368,7.0,0.333333343267441,0.0,-0.120417557656765,0.878310084342957
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,10.518627166748,0.523445844650269,19.1564903259277,1770.25183105469,2.71217250823975,-0.682976067066193,2013.91296386719,1.7058641910553,1.0,6.84297513961792,0.0,0.774102389812469,2744.28588867188,0.910924196243286,6.0,8.16700267791748,2763.7626953125,0.483398526906967,1.0,4.0,0.0,0.78316992521286,7.1740927696228,2654.77221679688,3.77863430976868,0.0323152802884579,5.00403213500977,6.91750574111938,0.0,1797.0,0.0960598140954971,3.33839631080627,0.100000001490116,8.6490707397461,0.151374712586403,2.00412178039551,0.264858663082123,1.0,1.09624147415161,4.09288930892944,2.3205931186676,2.71335864067078,0.0,571.0,0.0486111119389534,2.0,0.0,0.07408207654953,1.30600559711456,45.5127906799316,0.343443363904953,2.0,2.0,1.75068759918213,41.0039138793945,1.84213149547577,52.375301361084,1559.11999511719,0.0,57.1450538635254,0.0,58.1687660217285,15.3539524078369,0.94494080543518,2.0,0.901038706302643,8.92169284820557,1.04004192352295,,3.63872194290161,2.0,6.36542463302612,5.75777912139893,0.883558392524719,22.2908096313477,0.5,7.11354064941406,-0.67130446434021,4.01658630371094
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,9.62975788116455,-0.0241902191191912,16.777811050415,1432.98376464844,2.9847207069397,0.0597036592662334,1618.84606933594,2.08001637458801,1.0,5.7619047164917,2.0,-0.114233329892159,2092.19262695312,1.14152884483337,9.0,8.34499740600586,2001.04028320312,0.729446649551392,0.0,5.0,2.0,0.546148478984833,6.37298536300659,1573.30212402344,2.80429005622864,0.0,5.10615491867065,3.71874499320984,0.0,1669.0,0.0529237762093544,3.22738575935364,0.0,4.52124500274658,0.268728733062744,2.10308742523193,0.297409504652023,0.0,0.0,1.28489828109741,1.22850155830383,0.0,0.0,638.0,0.102622978389263,0.0,2.0,0.0958543494343758,1.15266513824463,27.3564777374268,0.201184466481209,7.0,0.0,1.40609633922577,28.2433586120605,1.45897471904755,37.5172233581543,1752.05004882812,0.0,36.5169448852539,0.0,28.5751724243164,13.696403503418,0.0,1.0,0.789559662342072,8.39325332641602,0.0,,0.0,1.0,6.05024814605713,21.8486289978027,0.433755367994308,18.7810649871826,0.5,13.3651676177979,-0.216624513268471,4.38994264602661
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,7.55555534362793,0.308358460664749,13.5960121154785,819.64208984375,3.24698185920715,-0.193633466959,910.014831542969,1.36853063106537,1.0,5.26748991012573,0.0,-0.044901080429554,1175.302734375,0.787162601947784,6.0,5.32280158996582,1146.54284667969,0.433078467845917,0.0,4.0,0.0,1.09271574020386,4.29217720031738,1010.36560058594,2.77902126312256,0.111803397536278,2.67718195915222,4.1072244644165,0.0,661.0,0.0124225998297334,1.81209897994995,1.5,4.10325860977173,0.0833333358168602,1.07488453388214,0.107038088142872,0.0,2.63999533653259,0.333333343267441,1.63090085983276,0.63245552778244,0.0,274.0,0.0277777779847383,3.0,0.0,0.0237628296017647,1.58301293849945,34.0105018615723,0.16666667163372,2.0,0.0,2.44412589073181,33.4600944519043,1.97632420063019,41.8285140991211,718.080017089844,0.0,39.6421890258789,1.0,37.3202018737793,11.7784557342529,0.5,0.0,0.88973879814148,7.89214563369751,0.825481832027435,103.730003356934,0.0,2.0,6.06010055541992,4.34811925888062,0.454891264438629,16.0555553436279,0.5,5.46568870544434,-0.347947120666504,4.27851963043213
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,8.02469158172607,0.00934505928307772,20.8948230743408,1342.4404296875,2.70314836502075,-0.103439927101135,1614.43933105469,1.76588320732117,0.857142865657806,4.6094183921814,1.0,0.0371392406523228,2160.51586914062,0.955172955989838,6.0,10.2948322296143,2147.04028320312,0.407919257879257,0.0,5.0,0.0,1.83852887153625,6.66667222976685,1825.26159667969,8.00644397735596,0.180165395140648,4.7119140625,9.74153327941895,0.496193736791611,1966.0,0.362099081277847,3.28653883934021,0.0,12.9002256393433,0.94334763288498,1.83006012439728,1.37877488136292,1.0,1.26753270626068,13.4611682891846,4.02894496917725,6.60259008407593,0.407229274511337,566.0,0.510164797306061,1.0,0.0,0.567346453666687,2.95671677589417,46.7760009765625,1.49606931209564,1.0,0.0,2.85223865509033,35.0205078125,3.14197707176208,58.5799865722656,1062.09997558594,0.0,72.014289855957,0.0,56.5101928710938,15.0352993011475,0.0,2.0,0.741801738739014,8.0116662979126,0.5,26.2999992370605,0.0,1.0,7.21157789230347,0.200000002980232,0.867011725902557,23.2806129455566,0.461538463830948,6.09323167800903,-0.373398035764694,4.86746454238892
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,5.080078125,-0.0201221220195293,13.7316865921021,1298.21545410156,3.04266119003296,-0.324326545000076,1596.94848632812,2.40812182426453,0.75,2.27555561065674,1.0,0.262444376945496,2410.76220703125,1.54974961280823,5.0,7.38778877258301,2585.56689453125,0.96431452035904,1.0,2.0,3.0,0.780680179595947,6.46965074539185,2085.69165039062,4.05813121795654,0.0,5.68020391464233,6.79073429107666,0.0,600.0,0.18280827999115,4.28028917312622,0.0,10.9176359176636,0.156472027301788,3.12058901786804,0.481190651655197,0.0,1.47342324256897,11.302638053894,1.73618686199188,2.21649074554443,0.0,240.0,0.0759299695491791,0.0,1.0,0.190698266029358,1.73547291755676,23.1854400634766,0.53572005033493,3.0,0.0,2.52521157264709,23.0766162872314,3.61139154434204,36.0973320007324,883.049987792969,0.0,40.6512336730957,0.0,39.4492454528809,10.5196094512939,0.94494080543518,2.0,0.623101592063904,6.34832191467285,0.0,,0.0,2.0,5.25621271133423,3.41702961921692,0.480063945055008,13.9591836929321,0.428571432828903,15.299859046936,-0.136390775442123,4.06366586685181
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,5.78000020980835,0.011766810901463,14.2067422866821,1185.62878417969,1.81507468223572,0.0456334538757801,1404.53869628906,1.07149112224579,1.0,2.88000011444092,4.0,-0.185609415173531,2047.37646484375,0.590678095817566,3.0,7.13969039916992,1982.95483398438,0.330229431390762,1.0,3.0,0.0,1.04977834224701,5.30495119094849,1575.23657226562,5.18725872039795,0.0721687823534012,3.89153861999512,6.9371132850647,0.0833333358168602,661.0,0.465007752180099,2.53646850585938,0.0,8.52343082427979,0.346225053071976,1.77448058128357,0.557809770107269,0.0,1.29161906242371,5.9572377204895,1.95773088932037,5.03355169296265,0.0279508493840694,251.0,0.0909911692142487,0.0,0.0,0.128915131092072,2.35481786727905,22.4033718109131,1.09384369850159,0.0,1.0,2.13377785682678,21.99338722229,1.98741912841797,34.1798667907715,883.059997558594,0.0,36.9275665283203,0.0,32.0934295654297,10.9675388336182,0.650697648525238,3.0,0.845071732997894,5.95959186553955,0.0,,1.14471423625946,2.0,4.95233535766602,2.38110160827637,0.539413750171661,15.3900003433228,0.5,5.42803478240967,-0.28415858745575,3.45281791687012
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,3.0,0.0696611776947975,8.83649921417236,1058.34155273438,2.59290361404419,-0.0235239528119564,1292.60656738281,1.63940167427063,1.0,1.171875,0.0,0.00887194089591503,1908.05334472656,0.989389538764954,5.0,5.25353574752808,1534.40808105469,0.54214209318161,0.0,1.0,0.0,0.564040184020996,4.85184049606323,976.58837890625,2.20885157585144,0.0,3.55030250549316,4.15471124649048,0.196418553590775,213.0,0.123296104371548,2.51580548286438,0.0,5.49978685379028,0.431443691253662,1.70147168636322,0.739593327045441,0.0,1.27788615226746,3.53277564048767,0.816229462623596,1.80720400810242,0.0942852050065994,134.0,0.21249720454216,0.0,1.0,0.33001434803009,1.27638912200928,20.2077178955078,0.247525274753571,1.0,1.0,2.11804819107056,19.5304851531982,2.40331554412842,30.9512157440186,420.040008544922,0.0,27.1199321746826,0.0,18.1704959869385,7.87578678131104,0.0,1.0,0.855962336063385,4.85597991943359,0.0,,1.0,0.0,4.0163311958313,2.57512259483337,0.145797193050385,8.31999969482422,0.5,6.87156677246094,-0.120427832007408,3.16962599754333
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,3.20000004768372,0.371464520692825,4.99156379699707,67.4340057373047,0.25,-0.193221598863602,58.8526954650879,0.0,1.0,3.0,0.0,0.0346191860735416,53.4732856750488,0.0,0.0,1.39384686946869,38.9932022094727,0.0,0.0,0.0,0.0,0.102062076330185,0.288675129413605,12.0569543838501,0.577350258827209,0.0,0.0,0.288675129413605,0.0,31.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,29.0,0.0,2.0,0.0,0.0,0.20412415266037,13.9738206863403,0.0,0.0,0.0,0.102062076330185,12.9699382781982,0.0,10.481086730957,114.040000915527,0.0,5.32836771011353,0.0,1.0,4.72474479675293,0.0,0.0,,2.65361380577087,1.0,59.0,0.0,1.0,1.97474491596222,0.0,0.465965896844864,6.0,0.5,0.0,-0.445845037698746,1.0
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,7.51300716400146,-0.0870365798473358,15.4578189849854,1450.49975585938,2.27206492424011,0.123690098524094,1688.53015136719,1.59427058696747,1.0,3.85484838485718,1.0,0.0194542463868856,2362.88891601562,0.945567429065704,10.0,7.57453918457031,2526.18823242188,0.489224970340729,1.0,2.0,0.0,0.816502928733826,5.64626455307007,2229.13525390625,4.3791937828064,0.0279508493840694,4.34582042694092,6.63413238525391,0.0,876.0,0.145252838730812,2.89583516120911,0.0,9.03979682922363,0.16666667163372,1.83991479873657,0.25,2.0,1.70922160148621,2.78208088874817,1.66637456417084,0.91774445772171,0.0,320.0,0.0555555559694767,1.0,0.0,0.0907718539237976,1.5047060251236,38.7489128112793,0.733301997184753,1.0,0.0,1.81020605564117,27.2318420410156,2.07993912696838,41.5739707946777,876.049987792969,0.0,47.3447151184082,0.0,41.5527610778809,12.8574056625366,0.333333343267441,1.0,0.655399203300476,7.1542649269104,0.81649661064148,46.5299987792969,0.0,1.0,5.31753778457642,9.9319200515747,0.428665369749069,17.3553714752197,0.5,15.5791988372803,-0.195726826786995,3.59878826141357
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,4.48148155212402,-0.00858548190444708,9.09601211547852,761.106994628906,1.3354606628418,-0.00100874260533601,861.534057617188,0.861140131950378,0.75,2.26843094825745,0.0,-4.63296273665037e-05,1113.91076660156,0.345625728368759,10.0,4.43315410614014,1015.08331298828,0.18893301486969,,0.0,0.0,0.220051839947701,3.60758376121521,706.953125,1.44017744064331,0.0,2.79330086708069,2.34362530708313,0.0,240.0,0.0426901616156101,1.37313032150269,0.0,3.05891346931458,0.185395404696465,0.885919213294983,0.190371423959732,,0.0,2.38110160827637,0.538451671600342,0.0,0.0,151.0,0.0598527938127518,,,0.0423489958047867,0.491756230592728,13.7744693756104,0.164266422390938,0.0,,0.650328814983368,14.3320922851562,0.685604989528656,18.6641845703125,420.010009765625,,17.9962768554688,,13.9962759017944,7.14336585998535,0.0,0.0,0.728019118309021,4.21164083480835,0.0,20.2299995422363,0.0,,2.88317441940308,12.4071960449219,0.0548681356012821,9.55102062225342,0.428571432828903,11.3998241424561,-0.0177934914827347,1.9888436794281
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.18559551239014,0.193345576524734,10.7151784896851,748.925903320312,1.20593225955963,-0.0716546773910522,828.868041992188,0.64602142572403,1.0,3.27272725105286,0.0,-0.0173166077584028,1095.64196777344,0.362743228673935,3.0,4.63799905776978,1026.84265136719,0.143960177898407,1.0,3.0,0.0,0.522541344165802,3.06608533859253,695.541809082031,2.48169636726379,0.0,2.04672574996948,3.17625427246094,0.0,312.0,0.144337564706802,1.44879221916199,0.0,3.96793818473816,0.0555555559694767,0.734461724758148,0.205950379371643,0.0,2.41710042953491,4.38093566894531,1.156653881073,6.93853282928467,0.0,168.0,0.020833333954215,1.0,0.0,0.0710051730275154,1.13498711585999,15.9089260101318,0.272165536880493,0.0,1.0,1.19711399078369,15.3286466598511,1.24140799045563,21.5455856323242,659.030029296875,0.0,20.8266448974609,0.0,15.9928302764893,8.95737648010254,0.0,1.0,0.837504863739014,4.45737600326538,0.5,41.8199996948242,0.0,0.0,3.29031252861023,0.5,0.2834792137146,12.0714282989502,0.5,5.60977554321289,-0.261209905147552,2.30096840858459
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,4.88842964172363,0.231188908219337,11.63782787323,1070.0537109375,1.75066792964935,-0.175473555922508,1219.33142089844,1.0059118270874,1.0,3.22560000419617,1.0,0.048837698996067,1677.45690917969,0.732898950576782,0.0,4.98302030563354,1375.05322265625,0.205664664506912,1.0,3.0,0.0,1.66592991352081,3.11692237854004,1131.64526367188,3.52830648422241,0.25,1.90789639949799,4.06979179382324,0.117851130664349,375.0,0.494389832019806,1.49074363708496,0.0,4.62201547622681,0.126966953277588,0.716743171215057,0.31812247633934,0.0,0.0,1.19055080413818,2.10518193244934,4.44104909896851,0.0612372420728207,182.0,0.0580047480762005,0.0,1.0,0.146628126502037,2.49291849136353,23.3421745300293,0.665320515632629,0.0,2.0,2.29290461540222,20.1949462890625,2.24835228919983,32.3356399536133,814.059997558594,0.0,31.3670425415039,0.0,23.5804290771484,10.4608125686646,0.0,3.0,0.764812529087067,5.41081285476685,0.0,,1.10520946979523,0.0,5.17838335037231,0.0,0.280997186899185,13.0666666030884,0.5,0.0,-0.249642416834831,3.26831603050232
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.91499996185303,0.20555567741394,11.4222850799561,985.820251464844,2.20429730415344,-0.0877036303281784,1092.86328125,0.854770064353943,0.800000011920929,3.5,0.0,-0.0316442996263504,1440.13098144531,0.55296003818512,4.0,4.7760705947876,1408.74438476562,0.246362522244453,1.0,2.0,0.0,0.550634443759918,3.79110765457153,1048.8349609375,2.28725790977478,0.0,2.12644124031067,3.68419766426086,0.0,380.0,0.176776692271233,1.65587031841278,0.0,3.985595703125,0.0555555559694767,0.803497314453125,0.189678534865379,0.0,2.24936532974243,4.38093566894531,1.10028660297394,6.31559371948242,0.0,197.0,0.020833333954215,1.0,0.0,0.0756873562932014,1.44158387184143,23.036678314209,0.19245009124279,0.0,1.0,2.15218544006348,19.6682167053223,1.83192503452301,25.8851547241211,690.039978027344,1.0,29.505786895752,0.0,21.6626148223877,10.1821212768555,0.0,1.0,0.779199957847595,5.79449319839478,0.5,67.120002746582,0.0,0.0,4.01505756378174,0.5,0.299844205379486,13.0666666030884,0.444444447755814,5.60977554321289,-0.271539956331253,3.09059166908264
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,9.66686534881592,-0.0263460818678141,20.353006362915,1854.10339355469,2.94691467285156,0.110904671251774,2143.13427734375,1.63872146606445,1.0,5.9903998374939,2.0,-0.155965179204941,3001.64086914062,0.856932818889618,7.0,9.11788082122803,3127.96044921875,0.502073585987091,1.0,6.0,0.0,1.98922491073608,7.56900882720947,2953.65161132812,5.39512586593628,0.223606795072556,5.33018016815186,8.64449882507324,0.0,1818.0,0.255401641130447,3.12817430496216,0.0,11.7879323959351,0.136082768440247,2.18633794784546,0.330804079771042,0.0,7.29578018188477,7.90559387207031,3.15124535560608,11.8224210739136,0.0,520.0,0.0481125228106976,1.0,1.0,0.106045968830585,2.16961765289307,30.0433826446533,0.788837313652039,0.0,1.0,2.81161236763,30.1869125366211,2.9533519744873,44.7647819519043,2434.05004882812,0.0,49.259334564209,0.0,49.8128623962402,17.1222381591797,0.200000002980232,2.0,0.804100275039673,8.88699150085449,0.31622776389122,62.1300010681152,0.0,1.0,7.72060489654541,3.43386721611023,0.423524558544159,23.2806129455566,0.5,12.9147500991821,-0.223879605531693,4.23605346679688
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,2.72222232818604,-0.0267242919653654,6.85337114334106,417.245635986328,0.572996973991394,-0.000209629492019303,452.955139160156,0.32458508014679,0.666666686534882,1.70414197444916,0.0,-0.0197017807513475,567.394409179688,0.0909610167145729,6.0,2.86036610603333,430.126800537109,0.00621129991486669,1.0,0.0,0.0,0.244108095765114,1.81676292419434,150.62841796875,1.47827804088593,0.0,1.33160018920898,1.55802857875824,0.0,84.0,0.0215165745466948,0.504473328590393,0.0,2.07593297958374,0.0680413842201233,0.0680413842201233,0.20412415266037,0.0,0.0,1.65096366405487,0.760079681873322,0.0,0.0,67.0,0.0240562614053488,0.0,0.0,0.0385360643267632,0.342518478631973,10.4944448471069,0.16666667163372,0.0,0.0,0.306271016597748,9.66446208953857,0.298112750053406,13.3289251327515,217.029998779297,0.0,11.8823909759521,0.0,5.02445030212402,4.83396482467651,0.0,0.0,0.669731736183167,2.53899097442627,0.0,72.2699966430664,0.0,0.0,1.81825315952301,1.65096366405487,0.09298737347126,7.11111116409302,0.400000005960464,5.85380077362061,-0.0189520716667175,1.05158722400665
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,6.84000015258789,-0.0536391399800777,14.7507123947144,1274.09997558594,1.95267963409424,0.114303968846798,1454.19665527344,1.24813079833984,0.800000011920929,4.4963264465332,0.0,-0.071491114795208,1977.39721679688,0.681388914585114,7.0,6.75450992584229,1799.701171875,0.350694715976715,0.0,4.0,0.0,1.70994091033936,4.782310962677,1717.74694824219,3.81979632377625,0.25,3.61370658874512,4.62952470779419,0.144337564706802,802.0,0.206168875098228,2.35476040840149,0.0,6.47435474395752,0.16666667163372,1.45804238319397,0.249296993017197,1.0,2.93766689300537,2.10257887840271,2.32824087142944,3.04879641532898,0.0559016987681389,305.0,0.0600526407361031,1.0,1.0,0.072150856256485,1.63339912891388,30.3416557312012,0.636082768440247,2.0,0.0,1.64580571651459,25.1389274597168,1.83555817604065,37.5021171569824,1301.06005859375,0.0,35.7742614746094,0.0,32.7127952575684,12.6985683441162,0.0,1.0,0.704979479312897,6.92963314056396,0.333333343267441,,0.5,1.0,6.18760967254639,4.35397911071777,0.467361837625504,16.3718814849854,0.444444447755814,8.45763683319092,-0.246836364269257,3.24919033050537
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,5.78000020980835,0.0519745349884033,14.2067422866821,1161.53796386719,2.63085842132568,-0.0421551801264286,1371.25012207031,1.58332753181458,0.800000011920929,3.19113564491272,1.0,-0.0978613793849945,1948.89733886719,0.923632979393005,5.0,6.89256525039673,1829.86791992188,0.499780982732773,0.0,3.0,1.0,0.779419720172882,5.16132640838623,1454.82495117188,4.40923833847046,0.0134987309575081,3.91432476043701,5.98170328140259,0.078567422926426,684.0,0.209694892168045,2.56596803665161,0.0,7.72555923461914,0.341384649276733,1.73054313659668,0.521960139274597,2.0,0.0,4.11402320861816,2.36467933654785,0.0,0.0527046285569668,276.0,0.172675892710686,0.0,1.0,0.240140870213509,1.81168293952942,40.0660972595215,0.786957681179047,2.0,0.0,2.30941414833069,26.4794769287109,2.41049361228943,43.6569976806641,558.070007324219,0.0,48.1667518615723,0.0,43.877857208252,11.1354570388794,0.0,1.0,0.701494872570038,6.50082206726074,0.0,,0.0,1.0,5.09187793731689,5.15518665313721,0.554324805736542,15.3900003433228,0.444444447755814,11.1995935440063,-0.29144275188446,3.95567321777344
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,5.36507940292358,0.282069772481918,11.4746913909912,945.834899902344,1.31902575492859,-0.266479015350342,1057.31604003906,0.836329340934753,0.800000011920929,3.81096410751343,0.0,0.182552009820938,1435.90881347656,0.424434900283813,6.0,4.69251155853271,1296.7421875,0.152220711112022,1.0,0.0,0.0,0.576769828796387,3.25066614151001,993.5869140625,2.86154723167419,0.0323152802884579,2.24578189849854,3.88553094863892,0.0,378.0,0.0768570229411125,1.40729701519012,0.0,4.57359743118286,0.0833333358168602,0.541233360767365,0.125,0.0,0.617213428020477,0.793700516223907,1.77216470241547,0.696238338947296,0.0,198.0,0.0277777779847383,1.0,0.0,0.0401238948106766,0.914551973342896,24.9456043243408,0.348461717367172,0.0,1.0,0.938388526439667,25.2246952056885,0.918458342552185,30.9348983764648,415.070007324219,0.0,31.6079387664795,0.0,25.9285545349121,8.37303352355957,0.94494080543518,1.0,0.652840852737427,4.69895887374878,0.94494080543518,110.360000610352,0.0,2.0,3.52357959747314,3.30192732810974,0.446834176778793,13.0666666030884,0.444444447755814,5.78095483779907,-0.346990346908569,2.2693989276886
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,9.0,0.0137826073914766,18.8445701599121,2032.32336425781,3.45775604248047,-0.0387717559933662,2418.95092773438,2.33010578155518,0.857142865657806,4.54321002960205,0.0,-0.0562202110886574,3443.98071289062,1.30397474765778,10.0,9.57447910308838,3753.93896484375,0.708503007888794,1.0,2.0,0.0,0.99232703447342,8.0888671875,3420.6572265625,4.55821561813354,0.0,6.43694400787354,7.69438123703003,0.0,1601.0,0.194404438138008,4.1516056060791,0.0,11.3360910415649,0.206930264830589,2.75128197669983,0.482073456048965,3.0,0.0,10.8713521957397,1.92723095417023,0.0,0.0,534.0,0.0714328810572624,0.0,1.0,0.147059231996536,2.01674127578735,52.1271514892578,0.486467778682709,1.0,0.0,2.89702010154724,35.8764953613281,3.62283039093018,55.3923835754395,1031.08996582031,0.0,66.8488464355469,0.0,73.7549896240234,15.4774780273438,0.25,1.0,0.845540285110474,8.70614337921143,0.0,26.0200004577637,0.333333343267441,1.0,6.79236841201782,6.87475109100342,0.530870735645294,20.7270412445068,0.461538463830948,20.3441314697266,-0.231393575668335,4.88291597366333
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,3.23966932296753,-0.139307796955109,6.69023466110229,346.908172607422,0.421376675367355,0.0910447984933853,370.574249267578,0.224254429340363,0.666666686534882,2.0,4.0,0.0637135580182076,438.279449462891,0.055412694811821,1.0,2.59263896942139,334.605285644531,0.0182291343808174,1.0,0.0,0.0,0.120451420545578,1.80083346366882,156.071792602539,1.04044008255005,0.0,1.25044357776642,1.05473780632019,0.0,88.0,0.0144337564706802,0.451184451580048,0.0,1.04044008255005,0.102062076330185,0.235702261328697,0.0589255653321743,0.0,0.0,1.0,0.5,0.0,0.0,69.0,0.0192450098693371,0.0,0.0,0.00962250493466854,0.184552550315857,10.8544330596924,0.16666667163372,0.0,0.0,0.146361693739891,10.1630182266235,0.10611267387867,12.8826694488525,124.040000915527,0.0,10.9379043579102,0.0,6.41173124313354,4.57369136810303,0.0,1.0,0.8118656873703,2.34381866455078,0.0,,0.333333343267441,0.0,1.43925964832306,1.65096366405487,0.282010853290558,7.11111116409302,0.400000005960464,2.62074136734009,-0.122748136520386,0.805794417858124
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,6.47750854492188,0.625794887542725,11.1902341842651,435.819030761719,0.77428275346756,-0.375981628894806,450.104888916016,0.351152956485748,1.0,5.48096895217896,1.0,0.160854041576385,538.532897949219,0.093300461769104,2.0,4.05002927780151,507.818145751953,0.0505434274673462,1.0,1.0,0.0,0.358251690864563,2.31682276725769,447.389221191406,2.51063656806946,0.0186432246118784,1.12076044082642,3.20971894264221,0.0,332.0,0.0,0.520220041275024,1.5,2.57801580429077,0.0,0.343443363904953,0.0,0.0,1.14297616481781,0.5,1.50412690639496,2.42946577072144,0.0,159.0,0.0,3.0,0.0,0.0,0.567122519016266,23.8827476501465,0.0,0.0,1.0,0.595967471599579,24.4017448425293,0.453180849552155,28.0992603302002,547.070007324219,0.0,24.308967590332,1.0,20.3976039886475,8.77592658996582,0.16666667163372,2.0,0.694303095340729,4.08839130401611,1.85314404964447,87.1600036621094,0.0,1.0,2.69294548034668,0.0,0.707244455814362,14.0,0.5,2.0,-0.682332277297974,1.61650276184082
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,2.22222232818604,0.0317592620849609,5.154700756073,171.350662231445,0.0,-0.015347714535892,160.023239135742,0.0,0.5,3.0,2.0,0.0,163.172256469727,0.0,0.0,1.33333337306976,87.1754302978516,0.0,1.0,1.0,0.0,0.222420245409012,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,29.0,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.666666686534882,2.82842707633972,0.0,24.0,0.0,0.0,0.0,0.0,0.229144126176834,7.54893827438354,0.333333343267441,0.0,0.0,0.0,5.66418409347534,0.0,7.43865299224854,91.0199966430664,0.0,5.32836771011353,0.0,0.0,3.56256866455078,0.5,2.0,0.620574593544006,1.53128433227539,0.0,37.2999992370605,0.0,1.0,1.08548259735107,0.0,0.19309838116169,6.0,0.333333343267441,0.0,-0.112960740923882,0.36509120464325
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,9.42768573760986,0.0550541058182716,19.5622673034668,1784.80627441406,2.94642210006714,-0.00748017523437738,2101.46508789062,1.88280165195465,1.0,4.85492658615112,1.0,0.042696014046669,2972.5234375,0.90139901638031,17.0,10.6761751174927,2934.44580078125,0.539776146411896,0.0,1.0,0.0,0.82171767950058,8.74736404418945,2515.52734375,5.04940223693848,0.0510310381650925,6.94765663146973,8.18496227264404,0.0680413842201233,2231.0,0.164198160171509,4.18646287918091,0.16666667163372,11.3574256896973,0.578977882862091,3.05641078948975,0.822353780269623,0.0,2.28453755378723,3.57736825942993,1.98792779445648,1.67667174339294,0.0228217728435993,740.0,0.156205251812935,2.0,1.0,0.142841443419456,1.6135162115097,31.8178520202637,0.690704941749573,0.0,0.0,2.05933499336243,33.8510971069336,2.18212008476257,50.0887145996094,1645.06005859375,0.0,52.2511749267578,0.0,44.5907783508301,15.1631107330322,0.25,2.0,0.794776737689972,8.78829956054688,0.934275984764099,67.870002746582,0.0,2.0,6.45910167694092,16.7580299377441,0.590445935726166,21.2403755187988,0.5,17.7196140289307,-0.346078157424927,4.48398685455322
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,11.9234399795532,0.0704896375536919,23.3445701599121,1591.83251953125,2.47410488128662,0.194837480783463,1843.15112304688,1.63108313083649,0.875,7.77520656585693,2.0,-0.683186411857605,2533.02392578125,0.844091057777405,10.0,10.3331909179688,2661.71948242188,0.421808898448944,0.0,4.0,1.0,0.889720618724823,7.70789813995361,2440.25073242188,6.20348310470581,0.0134987309575081,6.11639213562012,7.84810161590576,0.0,2848.0,0.135352298617363,4.14371347427368,0.608220219612122,10.9435710906982,0.136082768440247,2.80470061302185,0.276854544878006,1.0,1.90837526321411,9.6194190979004,3.42946171760559,3.19724225997925,0.0,724.0,0.0481125228106976,3.0,0.0,0.0817336365580559,1.52536106109619,49.0001564025879,1.0053938627243,1.0,0.0,1.61464357376099,39.6269454956055,1.80683732032776,63.1279373168945,1279.11999511719,0.0,66.6871337890625,0.0,62.3091430664062,16.8212966918945,1.19526600837708,2.0,0.587892174720764,9.02097034454346,2.51648926734924,95.9700012207031,0.0,4.0,6.38787317276001,4.53731298446655,1.03656268119812,27.24609375,0.466666668653488,16.348331451416,-0.5497105717659,4.08555507659912
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,9.83364868164062,0.359758257865906,14.8889055252075,1081.07934570312,4.95241498947144,-0.214574784040451,1187.5966796875,3.24008440971375,0.800000011920929,7.37279987335205,2.0,-0.477301210165024,1486.51208496094,1.84157657623291,0.0,5.4974422454834,1519.185546875,0.96600329875946,0.0,4.0,2.0,2.54792833328247,3.507000207901,1433.15270996094,3.07915759086609,0.335410207509995,2.22840571403503,3.79847741127014,0.0,738.0,0.0416666679084301,1.44038736820221,1.31556057929993,4.12832593917847,0.0,0.83536410331726,0.0,0.0,2.58456468582153,1.65096366405487,1.61782073974609,2.60027813911438,0.0,251.0,0.0,4.0,0.0,0.0,4.71259880065918,41.552734375,0.117851130664349,3.0,0.0,5.73584890365601,38.9669189453125,5.20302581787109,51.7453994750977,1027.08996582031,1.0,46.610107421875,1.0,44.8924179077148,13.9392910003662,0.200000002980232,2.0,0.722443997859955,9.76392078399658,1.92224907875061,138.259994506836,0.0,2.0,9.78234958648682,0.685006737709045,0.866661727428436,19.0,0.444444447755814,3.79021191596985,-0.566419005393982,7.77814102172852
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,11.6230964660645,0.592566967010498,26.2503471374512,2296.22534179688,4.06683444976807,-0.322976619005203,2801.42553710938,2.83736801147461,1.0,6.11248207092285,1.0,0.309784680604935,4218.4833984375,1.75611245632172,1.0,13.3205003738403,4579.76904296875,1.09714543819427,0.0,0.0,11.0,1.20629966259003,11.2864789962769,4301.78857421875,7.37378025054932,0.0471060611307621,9.2979793548584,12.8745861053467,0.0680413842201233,4014.0,0.179244458675385,6.85424518585205,0.851422488689423,18.3011455535889,0.442034065723419,5.41897201538086,0.912098109722137,1.0,2.50188446044922,8.31306457519531,4.07515811920166,2.99214935302734,0.0441941730678082,942.0,0.177202343940735,4.0,2.0,0.289937257766724,2.29267644882202,54.7201347351074,0.834531307220459,2.0,1.0,3.31564044952393,47.707202911377,3.93529915809631,78.8950500488281,1876.14001464844,0.0,81.6365661621094,0.0,87.1247100830078,19.422830581665,0.474957138299942,4.0,,10.5228281021118,2.31107211112976,,0.0,3.0,7.98457717895508,7.47904920578003,1.50276494026184,28.994083404541,0.5,19.9385013580322,-1.14837682247162,5.64628505706787
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,10.15625,0.859729170799255,20.1898708343506,1797.48583984375,2.58945727348328,-0.780903875827789,2083.26831054688,1.67014670372009,0.857142865657806,5.9903998374939,2.0,0.325235694646835,2938.35815429688,0.798663198947906,5.0,9.34150123596191,3087.08203125,0.402688026428223,1.0,1.0,0.0,0.876264572143555,7.31070518493652,2934.80493164062,5.23882532119751,0.0323152802884579,5.62176132202148,8.22649955749512,0.0,1884.0,0.159439206123352,3.29891395568848,0.090909093618393,11.8183107376099,0.151374712586403,1.94333922863007,0.245216801762581,0.0,2.0413646697998,5.50270652770996,2.62773132324219,5.78296089172363,0.0,559.0,0.0389581173658371,2.0,1.0,0.0587199702858925,1.61584210395813,39.5745086669922,0.661163151264191,0.0,1.0,2.03703379631042,40.5504531860352,2.33739638328552,53.8659400939941,1323.11999511719,0.0,61.153377532959,0.0,66.054069519043,15.4010343551636,1.42381393909454,2.0,0.696690320968628,8.21883106231689,1.35477125644684,149.059997558594,1.98270320892334,3.0,5.96617937088013,3.96540641784668,0.9834765791893,23.2806129455566,0.461538463830948,6.484206199646,-0.835586965084076,4.00885057449341
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,5.77777767181396,-0.0649284422397614,10.5520420074463,850.168762207031,1.51186549663544,0.0821291282773018,938.564208984375,0.900659799575806,0.75,3.27272725105286,1.0,-0.018947271630168,1197.02795410156,0.289362192153931,6.0,4.26497745513916,1200.06713867188,0.150499880313873,0.0,3.0,1.0,0.461833924055099,3.45724487304688,1026.28942871094,1.88995587825775,0.0,2.22925329208374,3.36791276931763,0.0,296.0,0.104700192809105,0.95085734128952,0.0,3.96710610389709,0.102062076330185,0.589024305343628,0.0589255653321743,1.0,2.60297131538391,1.5,0.846813380718231,2.88449907302856,0.0,149.0,0.0320750139653683,0.0,1.0,0.0143443830311298,0.842932224273682,22.8472099304199,0.245234087109566,1.0,0.0,1.24959719181061,16.7823848724365,1.35759699344635,21.6682224273682,602.030029296875,0.0,25.370813369751,0.0,24.3980274200439,9.16056346893311,0.0,1.0,0.769048452377319,5.13025808334351,0.0,20.3099994659424,0.0,1.0,3.59393000602722,6.40992593765259,0.251544624567032,12.0714282989502,0.428571432828903,6.68071794509888,-0.114660739898682,2.16240191459656
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,5.02422142028809,-0.149943381547928,9.8449354171753,647.093994140625,1.14091062545776,0.153265193104744,709.633483886719,0.62962019443512,1.0,3.70370364189148,1.0,-0.0542883723974228,898.19140625,0.338086396455765,5.0,3.72395634651184,783.669677734375,0.0813190042972565,1.0,2.0,0.0,0.4567950963974,2.70435452461243,507.055877685547,1.64910209178925,0.0,2.00735235214233,2.01554727554321,0.0,266.0,0.0340206921100616,1.305624127388,0.0,2.54828882217407,0.0680413842201233,0.440141081809998,0.184195280075073,1.0,1.27788615226746,2.18224716186523,1.09929239749908,1.70914804935455,0.0,155.0,0.0240562614053488,1.0,0.0,0.0611544251441956,0.613013684749603,23.0361614227295,0.117851130664349,1.0,0.0,0.746724545955658,16.2801055908203,0.744565606117249,23.3384037017822,328.040008544922,0.0,21.4486885070801,0.0,15.8997507095337,7.83676099777222,0.5,1.0,0.791705548763275,4.07906436920166,0.666666686534882,46.5299987792969,0.0,1.0,3.02866840362549,2.33481526374817,0.397545427083969,11.0769233703613,0.5,7.61591911315918,-0.165969803929329,1.7232232093811
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,4.296875,-0.0802217423915863,9.13782787322998,459.26708984375,0.978368282318115,0.165720090270042,516.851135253906,0.458048462867737,1.0,2.25,0.0,-0.0880926698446274,682.207336425781,0.147138029336929,0.0,3.71449995040894,559.824462890625,0.0412522330880165,1.0,6.0,0.0,0.274059772491455,2.96512889862061,384.848175048828,1.94407677650452,0.0,1.96538686752319,2.91585254669189,0.096225045621395,193.0,0.0653902590274811,0.977339208126068,0.0,3.52169752120972,0.219821989536285,0.250682771205902,0.322104275226593,0.0,0.908560276031494,0.5,0.84120112657547,1.15470051765442,0.0288675129413605,109.0,0.0621898733079433,0.0,1.0,0.0674257501959801,0.610594511032104,15.4033708572388,0.287863373756409,3.0,0.0,0.77232825756073,14.4361352920532,0.638434052467346,19.4878330230713,493.059997558594,0.0,18.183126449585,0.0,16.5980396270752,6.59691476821899,0.721124768257141,0.0,0.833278834819794,3.43890500068665,0.0,83.870002746582,0.0,2.0,2.29596590995789,1.31037068367004,0.329452127218246,10.0833330154419,0.5,2.94168281555176,-0.152269244194031,1.54469537734985
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,5.02422142028809,-0.00495727034285665,8.93287467956543,739.75537109375,1.20963907241821,0.00224458891898394,814.43408203125,0.78468644618988,1.0,3.0,0.0,0.000875008758157492,995.543273925781,0.286372244358063,12.0,4.11615657806396,833.965148925781,0.160375073552132,,0.0,0.0,0.16666667163372,3.31708836555481,588.9658203125,0.813052535057068,0.0,2.63299322128296,1.27903914451599,0.0,264.0,0.0,1.23148417472839,0.0,1.57908487319946,0.20412415266037,0.833333313465118,0.144337564706802,,0.0,0.5,0.40824830532074,0.0,0.0,174.0,0.0641500279307365,,0.0,0.0320750139653683,0.27578341960907,13.3599882125854,0.0,0.0,0.0,0.359116762876511,14.3323707580566,0.364411175251007,17.6647415161133,469.010009765625,,14.664740562439,,10.3323707580566,7.27350282669067,0.0,0.0,0.838659644126892,4.32136726379395,0.0,12.0299997329712,0.0,,2.85705089569092,13.9952611923218,0.0349450334906578,9.55102062225342,0.5,8.07939052581787,-0.0157572962343693,1.83625328540802
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,7.2664361000061,0.308598518371582,16.3804683685303,1252.76318359375,2.23994755744934,-0.154609903693199,1471.69982910156,1.30102252960205,0.833333313465118,4.5211181640625,2.0,0.0988806784152985,2098.84814453125,0.637437582015991,5.0,7.35629510879517,2240.36352539062,0.396878212690353,1.0,2.0,0.0,0.895032346248627,5.85534620285034,1944.37084960938,4.7294659614563,0.0432965308427811,4.32631683349609,7.45267724990845,0.0,1064.0,0.329681694507599,2.51549935340881,0.0,9.36271095275879,0.185395404696465,1.97535037994385,0.151623263955116,0.0,3.09901428222656,2.06597971916199,2.93835973739624,2.95115184783936,0.0,385.0,0.0470227859914303,1.0,0.0,0.0348516218364239,1.84633195400238,28.7750473022461,0.859116733074188,0.0,0.0,2.38298010826111,26.4063720703125,2.44432497024536,44.1802024841309,982.070007324219,0.0,40.0668334960938,0.0,41.258659362793,12.0025844573975,0.0,0.0,0.705787122249603,6.57369041442871,0.16666667163372,,0.5,0.0,5.12041521072388,6.34884834289551,0.653690218925476,18.3402652740479,0.454545468091965,10.6419916152954,-0.525439500808716,3.36422657966614
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,11.9234399795532,0.0694577023386955,23.3445701599121,1589.17639160156,2.53913331031799,0.209552764892578,1839.18078613281,1.62229692935944,1.0,7.77520656585693,2.0,-0.626372039318085,2525.96899414062,0.777594983577728,10.0,10.3176755905151,2651.53637695312,0.443226933479309,0.0,4.0,1.0,0.889720618724823,7.77300024032593,2416.46362304688,6.19452524185181,0.0134987309575081,6.14559459686279,7.90492391586304,0.0,2924.0,0.135352298617363,3.8761990070343,0.608220219612122,11.1113996505737,0.136082768440247,2.85740089416504,0.276854544878006,1.0,1.93160939216614,9.3962516784668,3.42946171760559,3.16729068756104,0.0,762.0,0.0481125228106976,3.0,0.0,0.0817336365580559,1.51725947856903,49.0001564025879,1.0053938627243,1.0,0.0,1.67334222793579,39.6269454956055,1.86251759529114,63.1279373168945,1279.11999511719,0.0,66.6871337890625,0.0,63.9287872314453,16.8212966918945,1.19526600837708,2.0,0.55581122636795,9.02097034454346,2.51648926734924,95.9700012207031,0.0,4.0,6.38787317276001,4.66856145858765,1.03641247749329,27.24609375,0.5,16.4123420715332,-0.550332844257355,4.06935214996338
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,9.1065092086792,0.0765572935342789,15.1209554672241,1321.29565429688,2.22554612159729,-0.0837278589606285,1494.05212402344,1.53277182579041,1.0,5.05785131454468,2.0,0.0726971924304962,1992.24499511719,0.855477392673492,4.0,6.23383712768555,2230.36181640625,0.431746631860733,1.0,4.0,2.0,0.503632485866547,4.74863576889038,2142.54907226562,2.72371745109558,0.0,3.86135578155518,4.30002307891846,0.0,777.0,0.088229551911354,2.59209585189819,0.0,6.31482791900635,0.0680413842201233,1.44309151172638,0.135508760809898,1.0,4.80700492858887,3.83851957321167,1.22447776794434,3.88363003730774,0.0,250.0,0.0240562614053488,0.0,1.0,0.0447789765894413,1.15082085132599,29.98166847229,0.252697080373764,4.0,1.0,1.68115019798279,23.4468479156494,2.12728905677795,30.7475833892822,1301.05004882812,0.0,37.5338325500488,0.0,38.8378868103027,12.944260597229,0.16666667163372,2.0,0.759106457233429,7.25168132781982,0.0,52.9000015258789,0.0,1.0,4.7013840675354,6.41050004959106,0.409995883703232,18.0499992370605,0.5,12.629186630249,-0.245332449674606,3.31982350349426
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,7.71349859237671,-0.121629260480404,16.3280620574951,1496.17565917969,3.48198366165161,0.126548826694489,1686.07958984375,2.00089740753174,1.0,5.86419773101807,0.0,0.00228667072951794,2265.7607421875,1.47243213653564,4.0,6.8190450668335,2097.32397460938,0.670631468296051,0.0,9.0,3.0,2.23130679130554,5.80455541610718,1786.96923828125,3.62196135520935,0.25,3.79928302764893,5.3214430809021,0.0,1212.0,0.25,2.91221451759338,0.0,5.6287989616394,0.151374712586403,1.50770425796509,0.284787505865097,0.0,9.43001556396484,2.26617860794067,2.78463673591614,6.22988271713257,0.0,437.0,0.0582068078219891,1.0,1.0,0.11590538173914,2.30519413948059,23.1344566345215,0.433012694120407,4.0,0.0,3.06555581092834,24.1627388000488,2.87281560897827,34.8269233703613,2674.02001953125,0.0,31.2182064056396,0.0,27.4982776641846,15.2253408432007,0.0,0.0,0.743933439254761,8.71005249023438,0.0,,0.0,0.0,8.23207950592041,8.41708183288574,0.264223396778107,18.3402652740479,0.5,12.8862371444702,-0.130347147583961,4.46923065185547
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,6.07438039779663,0.345910608768463,12.1817979812622,965.335815429688,1.47768831253052,-0.34142929315567,1074.71862792969,0.838843941688538,0.800000011920929,4.81663513183594,0.0,0.174907580018044,1408.24291992188,0.592630088329315,0.0,4.63336229324341,1277.3681640625,0.202830567955971,0.0,4.0,0.0,1.04173386096954,3.63458013534546,1132.23889160156,2.39749026298523,0.125,2.39183592796326,3.52449893951416,0.0,456.0,0.0,1.90850913524628,0.0,3.75694727897644,0.0680413842201233,0.875172734260559,0.164266422390938,1.0,1.76032793521881,1.5,1.90403020381927,2.13413596153259,0.0,214.0,0.020833333954215,0.0,0.0,0.0433563962578773,0.906518399715424,25.8726825714111,0.0,1.0,1.0,1.14153695106506,19.7797756195068,1.02706205844879,30.235387802124,849.070007324219,0.0,26.4238719940186,0.0,28.9024486541748,10.3901281356812,0.0,1.0,0.893857419490814,5.5685772895813,0.0,84.2699966430664,4.0612621307373,0.0,4.39143514633179,0.142857149243355,0.453916877508163,14.0625,0.444444447755814,1.63976919651031,-0.367327481508255,2.19350671768188
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,8.31999969482422,0.179173097014427,10.8639612197876,974.154479980469,6.64284229278564,-0.112907931208611,1006.76617431641,4.66457080841064,0.800000011920929,7.03999996185303,0.0,-0.0558276250958443,1127.88452148438,3.33097386360168,0.0,3.3409903049469,1077.31469726562,2.44410824775696,0.0,8.0,0.0,2.19089031219482,2.56066012382507,950.176452636719,1.43566012382507,0.335410207509995,1.24371838569641,2.31066012382507,0.0,356.0,0.0,0.728553414344788,0.5,1.73299515247345,0.0,0.426776707172394,0.0,0.0,3.74262523651123,0.0,0.926776707172394,0.0,0.0,180.0,0.0,2.0,0.0,0.0,3.29203581809998,39.5826110839844,0.0,5.0,0.0,4.97582483291626,35.3139381408691,4.23374700546265,42.5378799438477,842.059997558594,2.0,35.5415649414062,1.0,32.2320251464844,12.3679056167603,0.0,0.0,0.867984473705292,10.1785268783569,0.0,110.959999084473,0.0,0.0,10.1363344192505,2.70865225791931,0.323851048946381,14.0,0.444444447755814,0.0,-0.247291162610054,7.97686815261841
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,9.46745586395264,-0.0327445641160011,19.4827632904053,1784.17150878906,2.80828523635864,0.110887348651886,2045.17150878906,1.67344260215759,0.857142865657806,6.26086950302124,2.0,-0.0961226150393486,2818.32080078125,0.956637501716614,7.0,8.60481262207031,2852.98608398438,0.519754827022552,0.0,6.0,1.0,1.94124782085419,6.88243389129639,2658.35693359375,4.82877683639526,0.223606795072556,5.08890151977539,7.25403928756714,0.0,1705.0,0.211340844631195,3.20279884338379,0.0,9.82612419128418,0.151374712586403,2.118647813797,0.282404571771622,0.0,8.10866832733154,5.44454526901245,3.02683663368225,8.51844596862793,0.0,538.0,0.0518340393900871,0.0,1.0,0.0936713963747025,2.01114583015442,28.268913269043,0.635670959949493,1.0,0.0,2.46924066543579,28.5227279663086,2.59573793411255,42.1005973815918,2375.0400390625,0.0,44.2630577087402,0.0,43.6504020690918,16.5122680664062,0.200000002980232,2.0,0.85377824306488,8.94314670562744,0.0,49.4099998474121,0.0,2.0,7.67917585372925,6.37440586090088,0.322954326868057,22.2908096313477,0.461538463830948,15.0729455947876,-0.165367648005486,4.18027067184448
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,9.33333301544189,0.366854697465897,15.9493827819824,1154.24035644531,1.70881175994873,-0.153221637010574,1284.85107421875,1.01166152954102,0.857142865657806,6.57439422607422,0.0,0.0559629127383232,1644.35974121094,0.466844409704208,11.0,6.84043979644775,1527.96325683594,0.20211660861969,2.0,1.0,0.0,0.465428918600082,5.57426118850708,1334.82568359375,2.29958534240723,0.0,4.02635478973389,3.61627101898193,0.0,1221.0,0.0,2.68086767196655,0.16666667163372,4.28365278244019,0.16666667163372,1.54020321369171,0.260110020637512,0.0,2.5582754611969,3.73671245574951,1.47839784622192,2.26892328262329,0.0,458.0,0.0555555559694767,2.0,0.0,0.0639632046222687,0.624083042144775,25.8178520202637,0.0,0.0,2.0,0.76693993806839,25.6572933197021,0.719523727893829,35.0917282104492,1059.06005859375,0.0,31.6538467407227,0.0,31.0374031066895,12.2241535186768,0.125,2.0,0.561480224132538,6.50499582290649,1.07456994056702,83.6399993896484,0.16666667163372,0.0,4.43130016326904,7.10457706451416,0.545628249645233,18.3402652740479,0.461538463830948,13.166036605835,-0.497649103403091,2.66047382354736
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,13.2366228103638,-0.271552234888077,17.7862453460693,1141.31848144531,2.88983988761902,0.193350970745087,1210.48791503906,1.71282732486725,1.0,9.33333301544189,1.0,-0.0558077432215214,1412.19299316406,0.997945070266724,0.0,7.17444276809692,1283.88391113281,0.587372779846191,3.0,3.0,14.0,0.434377789497375,4.915123462677,1117.74987792969,2.53502583503723,0.0,3.22343325614929,3.32755064964294,0.096225045621395,1888.0,0.0723477751016617,1.98290681838989,0.25,3.77308320999146,0.248005643486977,1.21033012866974,0.302175432443619,0.0,2.17354345321655,4.32963848114014,1.08861255645752,0.3462053835392,0.0555555559694767,669.0,0.0817654132843018,2.0,0.0,0.0768247172236443,0.792209148406982,28.6468143463135,0.310875236988068,12.0,0.0,0.89466255903244,26.6567363739014,0.784355700016022,33.7595710754395,2812.06005859375,0.0,34.8611717224121,0.0,28.5377655029297,14.8610677719116,1.18558597564697,1.0,0.650904417037964,9.37305450439453,2.21305155754089,,0.0,1.0,6.68467664718628,15.9496774673462,0.743053436279297,22.0416660308838,0.5,9.08999061584473,-0.245461076498032,4.4690318107605
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,7.69526624679565,0.608582198619843,14.4662551879883,1015.37396240234,2.33266687393188,-0.537240862846375,1133.75158691406,1.20343482494354,0.800000011920929,4.79500532150269,1.0,0.347196072340012,1499.4052734375,0.83614456653595,2.0,6.28090620040894,1531.06286621094,0.445198744535446,0.0,5.0,0.0,1.25119972229004,4.54519605636597,1379.46630859375,3.41257619857788,0.111803397536278,2.89340496063232,4.89655876159668,0.0,714.0,0.0223606806248426,2.20523023605347,1.5,4.87741279602051,0.0680413842201233,1.25327742099762,0.155437618494034,0.0,3.64281344413757,1.5,1.75290930271149,3.75565123558044,0.0,263.0,0.0144337564706802,3.0,1.0,0.0267812851816416,2.28161263465881,34.1815376281738,0.0833333358168602,2.0,0.0,2.32910418510437,34.3502769470215,1.64248430728912,43.5255737304688,1179.07995605469,0.0,40.5818176269531,1.0,37.3143653869629,13.6243352890015,0.0,0.0,0.89745569229126,8.54900932312012,0.0,,0.5,0.0,6.87244129180908,0.814325273036957,0.630293905735016,17.0526313781738,0.444444447755814,3.68766331672668,-0.594588577747345,4.94086647033691
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,10.0957336425781,-0.0486200042068958,16.6564903259277,1334.69348144531,2.13542151451111,0.0168191213160753,1515.681640625,1.35917091369629,0.833333313465118,5.5,1.0,0.157876223325729,1997.73583984375,0.665517926216125,10.0,7.71204233169556,2086.00805664062,0.344294875860214,0.0,2.0,0.0,0.475062340497971,5.96514940261841,1840.04382324219,2.97524309158325,0.0,4.72638130187988,4.52046394348145,0.0,1234.0,0.0889378562569618,2.80187892913818,0.57235711812973,6.08625745773315,0.16666667163372,1.79787456989288,0.249296993017197,0.0,4.28682947158813,5.47991371154785,1.07690334320068,4.02949333190918,0.0,411.0,0.0555555559694767,3.0,0.0,0.072648748755455,1.01732325553894,26.4578647613525,0.337673097848892,1.0,1.0,1.24769401550293,26.7122039794922,1.31916546821594,34.2655754089355,1343.05004882812,0.0,38.7602233886719,0.0,37.5345993041992,13.4061155319214,0.0,2.0,0.866226971149445,7.13197898864746,0.825481832027435,57.1199989318848,0.0,1.0,4.82536888122559,10.1172294616699,0.578891754150391,19.3263893127441,0.454545468091965,15.3845834732056,-0.294385731220245,3.31057119369507
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.55555534362793,0.528901278972626,13.5960121154785,857.450866699219,1.98976969718933,-0.573728740215302,950.493347167969,1.13548028469086,0.800000011920929,4.89795923233032,3.0,0.481390625238419,1238.54113769531,0.719065248966217,1.0,5.762855052948,1234.77587890625,0.464937120676041,0.0,3.0,1.0,1.08899080753326,4.08243799209595,1109.45446777344,2.90192127227783,0.111803397536278,2.90325617790222,4.04285860061646,0.0,624.0,0.0,2.05535864830017,1.85314404964447,4.09754276275635,0.0680413842201233,1.38643383979797,0.144337564706802,0.0,2.711505651474,1.5,1.5391491651535,2.74012207984924,0.0,246.0,0.0144337564706802,4.0,0.0,0.0219913199543953,1.9523332118988,33.596019744873,0.0,2.0,0.0,1.91710007190704,33.5159034729004,1.33725345134735,41.8570594787598,919.080017089844,0.0,37.747444152832,1.0,34.4238166809082,12.5853700637817,0.0,0.0,0.843222796916962,8.03929996490479,0.0,,0.5,0.0,6.29980134963989,0.766309440135956,0.703675091266632,16.0555553436279,0.444444447755814,4.24583578109741,-0.591143727302551,4.40957260131836
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,8.59171581268311,0.228386446833611,10.1044483184814,523.710693359375,0.800631642341614,-0.133871123194695,512.449829101562,0.400243699550629,1.0,9.91735553741455,0.0,0.0970382541418076,528.439453125,0.178874224424362,0.0,2.77887463569641,451.86328125,0.109655700623989,1.0,4.0,2.0,0.357052594423294,1.74230861663818,403.141906738281,0.696923434734344,0.0,1.17099392414093,0.637136876583099,0.0,326.0,0.0,0.555325210094452,0.0,0.594861328601837,0.0,0.449384272098541,0.0,0.0,3.59689259529114,0.0,0.696923434734344,0.57235711812973,0.0,182.0,0.0,1.0,1.0,0.0,0.281341820955276,15.2689142227173,0.0,5.0,1.0,0.219351127743721,13.8272018432617,0.134424358606339,15.5458631515503,868.039978027344,0.0,12.8269233703613,0.0,11.5224494934082,8.7854232788086,0.0,1.0,0.698651790618896,4.67400217056274,0.5,45.060001373291,0.0,0.0,3.16958594322205,3.38654565811157,0.393509566783905,13.0,0.5,1.85053586959839,-0.335675239562988,1.44579076766968
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,8.16326522827148,-0.201133251190186,12.6733617782593,775.865539550781,1.23621702194214,0.185668662190437,862.949523925781,0.820564091205597,0.800000011920929,5.01760005950928,0.0,-0.107257477939129,1093.81860351562,0.435204148292542,6.0,4.98015975952148,1106.29382324219,0.221346363425255,2.0,4.0,0.0,0.242897748947144,3.63474225997925,916.787536621094,1.93999695777893,0.0,3.00026297569275,2.45438528060913,0.0,556.0,0.0294329449534416,2.12685418128967,0.0,3.31736469268799,0.0680413842201233,1.35029375553131,0.135508760809898,0.0,0.0,1.65096366405487,0.833333313465118,0.0,0.0,233.0,0.0240562614053488,1.0,0.0,0.0326073467731476,0.482632219791412,21.592321395874,0.25,4.0,0.0,0.582626938819885,19.9338550567627,0.633457720279694,24.9300384521484,689.070007324219,0.0,26.5386943817139,0.0,23.7087574005127,9.12686347961426,0.890898704528809,0.0,0.902887105941772,5.05559730529785,0.868474066257477,95.8600006103516,0.0,2.0,3.16002416610718,6.00548505783081,0.452524721622467,15.0588235855103,0.444444447755814,8.56995296478271,-0.139201119542122,1.95212042331696
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.55999994277954,0.0322421565651894,6.97469139099121,866.390319824219,2.28867197036743,-0.00359984207898378,995.009033203125,1.49891066551208,0.666666686534882,1.24099719524384,0.0,-0.000906560278963298,1327.99682617188,0.654291927814484,6.0,3.47673320770264,900.668579101562,0.352175980806351,0.0,0.0,0.0,0.723287105560303,3.03493571281433,452.048797607422,1.23289024829865,0.0,2.23297476768494,2.06390786170959,0.096225045621395,108.0,0.0510310381650925,1.11094164848328,0.0,2.40370297431946,0.315641134977341,0.679283082485199,0.398271471261978,0.0,0.0,1.88988161087036,0.622008442878723,0.0,0.0883883461356163,87.0,0.248425260186195,0.0,0.0,0.27322855591774,1.08230459690094,22.6154937744141,0.0833333358168602,0.0,0.0,1.64560723304749,16.3417263031006,1.70644152164459,29.0266227722168,234.029998779297,1.0,18.011510848999,0.0,11.1755409240723,6.95313692092896,0.0,0.0,0.888860642910004,4.46010112762451,0.0,79.9300003051758,0.0,0.0,4.12341165542603,3.96540641784668,0.0788777470588684,6.69421482086182,0.400000005960464,5.24148273468018,-0.0670983344316483,2.80100440979004
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,3.79985380172729,0.220078513026237,14.2151784896851,2393.1748046875,6.34332323074341,-0.249364987015724,3104.47412109375,4.55907297134399,0.75,1.27999997138977,0.0,-0.13114607334137,5348.9775390625,3.02201986312866,2.0,9.30235195159912,5719.56689453125,1.58294546604156,0.0,2.0,1.0,2.58697009086609,7.27009391784668,3216.63842773438,8.81329822540283,0.324377715587616,5.66476678848267,15.4800176620483,0.0833333358168602,552.0,2.7034707069397,4.1942982673645,0.5,25.0794887542725,0.599595069885254,2.62153148651123,2.0660080909729,6.0,0.0,3.30192732810974,2.68506097793579,0.0,0.0729166641831398,233.0,0.559097230434418,2.0,0.0,2.00970911979675,9.08245372772217,73.7276840209961,2.39035105705261,2.0,0.0,15.621696472168,41.0438079833984,24.7674980163574,78.3642349243164,387.100006103516,0.0,150.923797607422,0.0,116.366928100586,13.964129447937,0.0,2.0,0.686444163322449,8.01819896697998,1.0,,0.0,1.0,8.38204193115234,0.333333343267441,0.576154470443726,13.9591836929321,0.428571432828903,3.61440801620483,-0.269755870103836,8.65906715393066
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,9.87128162384033,0.329416751861572,20.3111896514893,1861.99328613281,2.91389632225037,-0.195908635854721,2162.95556640625,1.62744808197021,1.0,6.25,1.0,-0.171052351593971,2965.01293945312,0.92382663488388,8.0,9.37035274505615,2982.59912109375,0.474924474954605,1.0,4.0,1.0,1.03127980232239,8.04379558563232,2940.3896484375,4.5581202507019,0.0361295826733112,5.36668014526367,7.99364805221558,0.144337564706802,2166.0,0.120112083852291,3.72085690498352,0.333333343267441,10.3198261260986,0.234708055853844,2.05632495880127,0.405420333147049,0.0,1.63700199127197,6.65250492095947,2.81438660621643,3.20187377929688,0.0481125228106976,642.0,0.0662677958607674,2.0,0.0,0.09514681994915,1.5876008272171,40.2145195007324,0.428855359554291,2.0,1.0,2.12308406829834,42.0518951416016,2.16368913650513,54.3676795959473,1548.10998535156,0.0,56.9344596862793,0.0,64.0801010131836,15.5755205154419,1.42381393909454,2.0,0.676092743873596,9.08284759521484,1.40261256694794,144.960006713867,2.38110160827637,3.0,6.9802942276001,4.62235593795776,0.937405407428741,22.6800003051758,0.5,12.0524072647095,-0.605405449867249,4.45881652832031
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,9.08734703063965,0.409922629594803,17.7422771453857,1402.91235351562,5.16771030426025,-0.496214866638184,1628.02722167969,2.78211879730225,0.857142865657806,5.25,1.0,0.368841022253036,2281.82055664062,1.99843728542328,0.0,7.88268327713013,2251.8583984375,1.25908553600311,0.0,10.0,2.0,1.51140880584717,7.01139497756958,2099.09521484375,3.9933443069458,0.111803397536278,4.58843755722046,6.89803838729858,0.096225045621395,1417.0,0.110842280089855,3.51067733764648,1.47470700740814,8.11601543426514,0.259679704904556,2.48788237571716,0.4231236577034,0.0,3.82593703269958,4.08755731582642,2.07172155380249,3.81720590591431,0.0527046285569668,479.0,0.115565717220306,4.0,1.0,0.192579939961433,2.61995220184326,40.7304763793945,0.27578341960907,5.0,0.0,4.07311487197876,41.3741683959961,4.07837963104248,54.9052658081055,2257.10009765625,0.0,53.6489486694336,1.0,55.4028015136719,16.3997764587402,0.0,1.0,0.786815822124481,11.0057945251465,0.689297556877136,,0.333333343267441,1.0,8.6869421005249,1.69931519031525,0.847825825214386,20.3136005401611,0.461538463830948,6.61022710800171,-0.593276083469391,6.5478982925415
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.61224508285522,0.0626395270228386,9.61288452148438,637.70361328125,0.442390441894531,0.0446662381291389,651.527893066406,0.196669667959213,1.0,6.25,1.0,-0.0251282285898924,762.169738769531,0.120067939162254,0.0,3.20450711250305,582.986389160156,0.0668714940547943,1.0,2.0,0.0,1.64897918701172,1.30997800827026,389.864227294922,1.94990611076355,0.353553384542465,0.719861328601837,1.55556845664978,0.0,233.0,0.0,0.615999102592468,0.0,0.837906002998352,0.0,0.31856843829155,0.0,0.0,1.43721640110016,0.0,1.49578189849854,0.961124539375305,0.0,135.0,0.0,1.0,0.0,0.0,1.82388865947723,20.3966674804688,0.0,0.0,2.0,1.03849744796753,16.0557765960693,0.300362586975098,21.5552196502686,493.049987792969,1.0,16.3555641174316,0.0,12.0512313842773,8.55198383331299,0.0,1.0,0.882331848144531,4.66511678695679,0.5,79.4800033569336,0.333333343267441,0.0,4.09999752044678,0.0,0.290997445583344,12.0,0.5,0.333333343267441,-0.213393092155457,2.37295699119568
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,4.59183692932129,0.284503877162933,12.7925291061401,1264.86157226562,2.48185706138611,-0.255518347024918,1500.99938964844,1.46216881275177,1.0,2.55999994277954,1.0,0.0617328770458698,2182.4951171875,0.949123322963715,0.0,6.1475887298584,1793.2412109375,0.514373302459717,1.0,5.0,0.0,1.85454320907593,4.90226936340332,1524.88513183594,4.23862504959106,0.25,3.14830327033997,6.03250598907471,0.196418553590775,499.0,0.507212281227112,2.09258341789246,0.0,7.43967914581299,0.408030122518539,1.39471399784088,0.725299835205078,0.0,0.781589925289154,2.38110160827637,2.45199537277222,4.05589056015015,0.102062076330185,222.0,0.15416607260704,0.0,2.0,0.249434188008308,2.73846316337585,26.1166439056396,0.767368495464325,1.0,1.0,2.89687371253967,23.6932239532471,2.95561647415161,39.5535697937012,953.070007324219,0.0,37.7505989074707,0.0,34.6328277587891,11.1535177230835,0.25,3.0,0.971484005451202,6.18499040603638,0.0,,1.0,1.0,6.10947704315186,0.0,0.409628808498383,13.4320983886719,0.5,1.70914804935455,-0.317817628383636,3.87813925743103
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,1.33333337306976,0.0483339503407478,3.5773503780365,88.1253967285156,0.0,0.0,69.4881134033203,0.0,1.0,,0.0,0.0,62.2679405212402,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,49.5814971923828,0.0,0.0,0.0,0.0,26.5859260559082,0.0,5.32340717315674,3.03999996185303,0.0,0.0,0.0,0.0,2.78045749664307,1.5,0.0,,1.60356748104095,0.0,57.2000007629395,0.0,2.0,0.327326834201813,0.0,0.193335801362991,4.0,0.5,0.0,-0.145001843571663,0.0
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,7.51300716400146,-0.068744421005249,16.3698787689209,1244.02990722656,1.82914900779724,-0.0349917598068714,1439.55334472656,1.37451136112213,0.800000011920929,5.0,0.0,0.0696978643536568,2030.50219726562,0.86203408241272,5.0,6.52206563949585,2112.72265625,0.395332753658295,0.0,5.0,2.0,1.80359256267548,4.64146614074707,1962.6748046875,4.61527395248413,0.25,4.10508346557617,5.68533277511597,0.0,860.0,0.303791433572769,3.448486328125,0.0,8.55862236022949,0.0555555559694767,1.5655118227005,0.131211519241333,0.0,3.86907005310059,4.64039134979248,2.87395310401917,6.42411088943481,0.0,279.0,0.020833333954215,0.0,0.0,0.0394672341644764,2.04905915260315,25.1778411865234,0.816289365291595,1.0,0.0,2.01285099983215,23.878604888916,2.40606212615967,35.206787109375,1344.06994628906,0.0,37.5400085449219,0.0,40.3938865661621,12.9665775299072,1.44224953651428,0.0,0.797964692115784,6.81359148025513,0.0,80.3099975585938,0.0,4.0,6.10735082626343,0.814325273036957,0.174059242010117,19.0476188659668,0.444444447755814,6.73137187957764,-0.00600162800401449,3.35925102233887
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,6.07438039779663,0.404795527458191,12.1817979812622,1121.36865234375,4.28214693069458,-0.377963572740555,1267.97473144531,2.86309313774109,0.800000011920929,3.76923084259033,0.0,0.273106426000595,1659.59936523438,2.40738558769226,0.0,5.5490779876709,1393.51989746094,1.74768614768982,0.0,0.0,0.0,2.52608823776245,3.34803152084351,1041.43579101562,3.23994326591492,0.335410207509995,2.1934506893158,3.72170567512512,0.096225045621395,471.0,0.0395284704864025,1.46130645275116,0.650697648525238,2.95650362968445,0.232307806611061,0.777895987033844,0.300349175930023,0.0,0.696238338947296,0.5,1.53326976299286,1.22054314613342,0.079056940972805,220.0,0.120451420545578,3.0,1.0,0.159559890627861,4.84628915786743,43.8515243530273,0.117851130664349,1.0,0.0,4.73431158065796,40.168758392334,2.88943338394165,56.9230194091797,601.099975585938,2.0,42.0769119262695,1.0,33.4333229064941,12.3805389404297,0.0,1.0,0.76536762714386,9.28397274017334,0.57235711812973,,0.0,1.0,10.0856027603149,0.0,0.716129004955292,14.0625,0.444444447755814,0.81649661064148,-0.558658480644226,8.24663734436035
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,4.13265323638916,-0.0237864553928375,8.26758480072021,510.352600097656,0.8184415102005,-0.00238554505631328,557.997375488281,0.483134061098099,1.0,2.21453285217285,0.0,0.0848810449242592,707.550170898438,0.205387279391289,6.0,3.57280492782593,633.414123535156,0.0588427148759365,0.0,0.0,0.0,0.210300281643867,2.45243382453918,351.588073730469,1.51372230052948,0.0,1.80933880805969,1.93947446346283,0.0,154.0,0.0196418557316065,0.996030151844025,0.25,2.29637384414673,0.0680413842201233,0.336787670850754,0.164266422390938,0.0,1.66881787776947,1.65096366405487,0.606493055820465,1.91031968593597,0.0,101.0,0.0240562614053488,2.0,0.0,0.0335307456552982,0.428021252155304,12.9089260101318,0.117851130664349,0.0,0.0,0.453245371580124,12.494553565979,0.409003227949142,15.660737991333,374.029998779297,0.0,16.214204788208,0.0,10.7710237503052,6.6258978843689,0.0,0.0,0.781935453414917,3.25145387649536,0.0,44.4799995422363,0.0,0.0,2.10788059234619,1.65096366405487,0.322332561016083,9.09090900421143,0.5,5.85380077362061,-0.169906988739967,1.44064462184906
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.20000004768372,-0.142636716365814,4.99156379699707,140.110855102539,0.0577350258827209,0.0,130.602203369141,0.0,1.0,3.0,0.0,0.0475455746054649,119.19588470459,0.0,0.0,1.39384686946869,72.5615386962891,0.0,3.0,2.0,1.0,0.129099443554878,0.288675129413605,14.5547018051147,0.577350258827209,0.0,0.0,0.288675129413605,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.115470051765442,8.32340717315674,0.0,2.0,0.0,0.0258198883384466,5.99627590179443,0.0,6.32836771011353,139.029998779297,0.0,6.21312189102173,0.0,1.77446901798248,3.33320450782776,0.908560276031494,0.0,0.770256698131561,1.707151055336,0.0,60.689998626709,0.0,0.0,1.01897192001343,0.5,0.285273432731628,6.0,0.5,2.0,-0.0475455746054649,0.421498209238052
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,4.48148155212402,-0.00412112940102816,9.09601211547852,839.405395507812,1.48893344402313,-0.000300812884233892,944.616516113281,0.984832167625427,0.75,2.47933888435364,0.0,-1.72765703609912e-05,1209.32849121094,0.444089740514755,10.0,4.29345321655273,1067.81201171875,0.233293190598488,0.0,0.0,0.0,0.355648905038834,3.51475310325623,752.191955566406,1.29197371006012,0.0,2.78210639953613,1.99603021144867,0.0,246.0,0.0277777779847383,1.44117164611816,0.0,2.63352584838867,0.185395404696465,0.93403172492981,0.190371423959732,1.0,0.0,1.65096366405487,0.622008442878723,0.0,0.0,153.0,0.0598527938127518,0.0,0.0,0.0614234358072281,0.582054376602173,20.7127532958984,0.0833333358168602,0.0,0.0,0.747986555099487,15.9517374038696,0.831622838973999,21.9034748077393,373.010009765625,0.0,19.9034748077393,0.0,15.9034748077393,7.83004570007324,0.0,0.0,0.727210640907288,4.54899740219116,0.0,0.0,0.0,0.0,3.31280851364136,12.5845041275024,0.0253396593034267,9.55102062225342,0.428571432828903,11.6507186889648,-0.00823045987635851,2.166836977005
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,2.72222232818604,0.204911604523659,6.85337114334106,763.342895507812,1.64274454116821,-0.139732643961906,827.174255371094,1.30242133140564,0.666666686534882,1.70414197444916,0.0,0.0392120629549026,1028.15576171875,0.48155152797699,0.0,2.86036610603333,775.884399414062,0.0750000029802322,0.0,0.0,0.0,0.717130899429321,1.81676292419434,266.856079101562,1.47827804088593,0.0,1.33160018920898,1.55802857875824,0.0,84.0,0.237170830368996,0.504473328590393,0.0,2.07593297958374,0.0680413842201233,0.0680413842201233,0.20412415266037,0.0,1.68179285526276,0.0,0.760079681873322,0.70710676908493,0.0,67.0,0.0612372420728207,0.0,2.0,0.197474494576454,1.64162218570709,21.9754829406738,0.16666667163372,2.0,0.0,1.45725953578949,15.0064668655396,2.01772618293762,24.8281326293945,289.040008544922,1.0,20.6834526062012,0.0,6.11346435546875,7.25813055038452,0.0,1.0,0.490951001644135,4.15748739242554,0.0,,0.0,0.0,3.81346583366394,0.5,0.190474957227707,7.11111116409302,0.400000005960464,1.0,-0.196756392717361,2.96736240386963
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,13.9212312698364,0.110706396400928,23.7943172454834,1943.15148925781,3.37387704849243,0.0960428789258003,2234.08203125,2.0341055393219,1.0,8.56123638153076,1.0,-0.163972795009613,2992.16235351562,1.02680778503418,16.0,10.747706413269,3115.00561523438,0.661011695861816,0.0,2.0,1.0,0.953950762748718,9.33768463134766,2985.16015625,4.16750335693359,0.0,6.92393779754639,7.20991086959839,0.0,3560.0,0.144641861319542,4.2248272895813,0.400594353675842,8.89297485351562,0.268728733062744,3.40835618972778,0.286244958639145,0.0,3.71375250816345,10.4581613540649,2.20076751708984,4.67043685913086,0.0,941.0,0.087630569934845,3.0,0.0,0.0678500458598137,1.62817847728729,39.4619522094727,0.328567415475845,0.0,0.0,2.15611481666565,38.6543998718262,2.15424823760986,54.977783203125,2308.07006835938,0.0,55.2004165649414,0.0,59.1391677856445,18.1510906219482,0.0,1.0,0.870295226573944,10.348219871521,0.650697648525238,68.5500030517578,0.0,1.0,7.60285806655884,17.0665702819824,0.85607236623764,27.5853061676025,0.5,27.529483795166,-0.534995079040527,4.87599515914917
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,8.90909099578857,0.16498389840126,16.0707035064697,1568.93249511719,3.17376780509949,-0.0706994757056236,1792.39013671875,1.91517984867096,1.0,5.23497915267944,0.0,-0.00650440948083997,2364.8056640625,1.04157376289368,11.0,7.90702104568481,2204.17333984375,0.609499275684357,1.0,1.0,5.0,0.646476864814758,6.34805154800415,2097.15576171875,2.61323666572571,0.0,4.84985828399658,3.92775464057922,0.144337564706802,1237.0,0.063900962471962,2.9264874458313,0.0,5.35637760162354,0.268728733062744,1.97881758213043,0.321465760469437,1.0,0.0,2.63399767875671,1.23537516593933,0.0,0.144337564706802,446.0,0.124402515590191,0.0,1.0,0.143401682376862,1.20494639873505,32.2071990966797,0.164266422390938,5.0,1.0,1.55750012397766,28.1147556304932,1.7655074596405,39.2013206481934,1610.0400390625,0.0,36.3954162597656,0.0,33.9416809082031,13.7845706939697,0.0,1.0,0.682839632034302,8.4379014968872,0.0,35.8300018310547,0.0,0.0,6.37643671035767,19.9065036773682,0.228339523077011,17.8111991882324,0.5,18.7114505767822,-0.20555467903614,4.52580499649048
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,9.24038028717041,0.0362757034599781,21.3969764709473,1846.8603515625,3.5653920173645,0.0457729212939739,2190.77783203125,2.39987826347351,0.875,5.43751811981201,1.0,0.0524527989327908,2904.3125,1.27447426319122,10.0,10.4508361816406,2876.21630859375,0.664167106151581,0.0,5.0,0.0,1.81872248649597,7.5930643081665,2563.14892578125,6.52909851074219,0.180165395140648,5.90348052978516,7.91972541809082,0.496193736791611,2490.0,0.374760419130325,3.8605170249939,0.0,10.0690298080444,1.07641398906708,2.57428812980652,1.38176369667053,1.0,4.61173677444458,8.04298305511475,3.59247779846191,5.86913633346558,0.407229274511337,719.0,0.550671100616455,1.0,0.0,0.586182355880737,3.09238886833191,42.767822265625,1.13732385635376,1.0,0.0,3.23703503608704,35.6933670043945,3.61398553848267,55.925708770752,1997.06005859375,0.0,61.0287780761719,0.0,48.9697494506836,17.1422424316406,0.0,2.0,0.731927752494812,9.66043758392334,0.5,26.2999992370605,0.0,1.0,8.30781841278076,11.7522029876709,0.583863437175751,23.6586894989014,0.466666668653488,18.6765785217285,-0.341768890619278,5.83561897277832
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,4.47258996963501,-0.00148902332875878,10.9996356964111,996.351318359375,1.75336956977844,-0.165257200598717,1171.00769042969,1.15106785297394,0.75,2.24000000953674,2.0,0.219339579343796,1645.43774414062,0.612984657287598,6.0,5.21746969223022,1624.51525878906,0.373950779438019,1.0,0.0,0.0,0.600024223327637,4.60364437103271,1187.94128417969,2.62310361862183,0.0,3.54362607002258,4.58098888397217,0.0,334.0,0.0849360674619675,2.18626070022583,0.0,6.3558669090271,0.12359693646431,1.60719788074493,0.321635603904724,2.0,0.0,7.03056669235229,1.27157127857208,0.0,0.0,169.0,0.0394672341644764,0.0,0.0,0.0965886190533638,1.02386450767517,32.3344345092773,0.303080826997757,0.0,0.0,1.37711954116821,20.9000301361084,1.59996509552002,32.7441596984863,231.050003051758,0.0,36.2423324584961,0.0,37.762939453125,8.87986373901367,0.5,1.0,0.875244200229645,4.82013893127441,0.0,50.189998626709,0.0,1.0,3.79642915725708,2.40685200691223,0.339297860860825,11.484375,0.428571432828903,10.3580589294434,-0.13661926984787,2.50419282913208
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,5.55765581130981,0.310848027467728,12.3449354171753,1016.98089599609,2.40399289131165,-0.241101905703545,1153.85168457031,1.7229015827179,1.0,3.49519896507263,0.0,-0.0259905904531479,1558.91845703125,0.954301357269287,6.0,5.65634155273438,1490.85278320312,0.489313811063766,0.0,0.0,0.0,1.4627867937088,3.40952301025391,1102.97241210938,3.75468635559082,0.111803397536278,2.6831591129303,4.28588771820068,0.0,434.0,0.145718693733215,1.53990840911865,1.5,5.41668701171875,0.0555555559694767,0.797337174415588,0.205950379371643,3.0,0.730296730995178,3.30192732810974,1.80055010318756,1.48600459098816,0.0,194.0,0.020833333954215,3.0,0.0,0.0793735086917877,2.77381730079651,53.2398338317871,0.284517794847488,0.0,0.0,2.73961186408997,36.0421905517578,3.03362774848938,50.1037330627441,336.079986572266,0.0,57.1789360046387,1.0,49.269718170166,12.3475112915039,0.0,0.0,0.766210317611694,7.66249656677246,0.0,69.5899963378906,0.0,0.0,6.97092723846436,0.333333343267441,0.504551112651825,14.0625,0.5,5.65685415267944,-0.385308176279068,5.08245897293091
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,6.18549346923828,0.250029951334,14.8449354171753,1790.22680664062,3.18651390075684,0.0220525972545147,2063.91381835938,2.41595697402954,1.0,4.79500532150269,0.0,-0.319171071052551,2894.41381835938,1.37274444103241,5.0,5.90552663803101,2880.67236328125,0.431366205215454,0.0,1.0,0.0,2.69251680374146,3.81332755088806,2615.27783203125,4.77382040023804,0.326488703489304,3.52311825752258,5.46258783340454,0.0,664.0,0.411673933267593,1.87506985664368,0.0,8.59252643585205,0.0833333358168602,0.97091519832611,0.131445854902267,2.0,2.86494064331055,0.333333343267441,3.33321189880371,1.56827390193939,0.0,239.0,0.0277777779847383,0.0,2.0,0.0402003787457943,2.97250461578369,50.4519729614258,0.934867918491364,0.0,0.0,3.92145895957947,37.1067924499512,5.52895736694336,77.688591003418,682.090026855469,1.0,52.1278686523438,0.0,61.1453018188477,13.2579307556152,0.5,0.0,0.792407631874084,7.40593099594116,0.0,74.3000030517578,0.0,2.0,7.9176812171936,3.30192732810974,0.416964501142502,17.0526313781738,0.5,5.65685415267944,-0.359250247478485,4.49834871292114
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,4.296875,0.0,8.22576808929443,707.348266601562,1.26120591163635,0.0,789.162780761719,0.829344630241394,0.75,2.25,0.0,0.0,987.413391113281,0.320750147104263,10.0,3.96632647514343,853.910400390625,0.185185179114342,0.0,0.0,0.0,0.16666667163372,3.21114253997803,564.817626953125,0.942809045314789,0.0,2.55807828903198,1.5,0.0,198.0,0.0277777779847383,1.17851126194,0.0,1.88561809062958,0.20412415266037,0.833333313465118,0.117851130664349,0.0,0.0,1.0,0.333333343267441,0.0,0.0,140.0,0.0641500279307365,0.0,0.0,0.0320750139653683,0.38490018248558,12.0,0.0833333358168602,0.0,0.0,0.5,13.0,0.513200223445892,16.0,397.0,0.0,14.0,0.0,10.0,6.77350282669067,0.0,0.0,0.726038634777069,4.07136726379395,0.0,0.0,0.0,0.0,2.73205089569092,15.6903028488159,0.0,8.59171581268311,0.428571432828903,9.4902057647705,0.0,1.88091146945953
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,5.78000020980835,-0.0105730900540948,14.2067422866821,1811.25793457031,3.12286019325256,-0.0523757971823215,2128.53686523438,2.29146075248718,1.0,3.19113564491272,0.0,-0.0357447862625122,3058.81372070312,1.36948323249817,12.0,7.05129194259644,3100.12768554688,0.630745947360992,0.0,0.0,0.0,1.2711638212204,5.19205951690674,2486.38891601562,4.73345041275024,0.0361295826733112,4.00021934509277,6.60638332366943,0.0,672.0,0.344117164611816,2.62926650047302,0.0,9.3353271484375,0.138888895511627,1.21674132347107,0.319444447755814,4.0,0.0,4.86291837692261,2.16865420341492,0.0,0.0,294.0,0.0486111119389534,0.0,0.0,0.144516557455063,2.61526226997375,57.5277061462402,0.814938127994537,0.0,0.0,3.14166283607483,36.2593193054199,4.27630472183228,54.3958778381348,334.070007324219,0.0,71.5430374145508,0.0,63.2122230529785,12.6832818984985,0.5,0.0,0.538249254226685,7.31895685195923,0.0,42.5200004577637,0.0,2.0,6.39008474349976,4.67853116989136,0.269040733575821,15.3900003433228,0.5,12.8784227371216,-0.0588252022862434,4.74743032455444
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,1.63265311717987,0.0580769814550877,4.40577745437622,212.850067138672,0.309359222650528,-0.0119623141363263,221.123748779297,0.0441941730678082,0.5,0.979591846466064,0.0,0.0,248.555191040039,0.0,0.0,1.64384686946869,56.8419914245605,0.0,0.0,0.0,0.0,0.0625,1.12993609905243,0.0,0.40824830532074,0.0,0.288675129413605,0.433012694120407,0.144337564706802,26.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0441941730678082,29.0,0.0220970865339041,0.0,0.0,0.0,0.0754441767930984,7.43995237350464,0.0,1.0,0.0,0.0662912577390671,7.19091415405273,0.0,8.77232265472412,114.040000915527,0.0,2.52617335319519,0.0,0.0,3.20710682868958,0.0,1.0,0.610322535037994,1.70710682868958,0.0,59.939998626709,1.88988161087036,0.0,1.03033006191254,0.0,0.143685355782509,4.16666650772095,0.333333343267441,0.5,-0.117957346141338,0.566941738128662
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,9.62975788116455,0.0442177765071392,17.6898708343506,1609.12536621094,2.85160541534424,0.105088397860527,1857.9052734375,1.75979053974152,1.0,5.25,2.0,-0.207697778940201,2543.49389648438,0.862528026103973,9.0,8.31307792663574,2769.869140625,0.442169219255447,0.0,3.0,2.0,0.768739402294159,6.57124948501587,2663.30249023438,3.85157823562622,0.0,4.93246650695801,6.32007503509521,0.0,1272.0,0.153112486004829,2.80748152732849,0.0,9.33304405212402,0.170103460550308,1.69267928600311,0.24753525853157,0.0,5.97701930999756,7.93769073486328,1.56160545349121,8.3903112411499,0.0,393.0,0.0561312772333622,1.0,1.0,0.081551268696785,1.55912888050079,26.6833953857422,0.472972095012665,1.0,0.0,2.27691268920898,26.8269233703613,2.77243638038635,37.1551361083984,1752.0400390625,0.0,41.9304084777832,0.0,42.9856605529785,14.5752172470093,0.200000002980232,2.0,0.780230820178986,7.95386600494385,0.63245552778244,46.6100006103516,0.0,2.0,5.86566495895386,9.75809478759766,0.47928249835968,20.3136005401611,0.5,15.8459873199463,-0.287081509828568,4.0768575668335
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,7.05078125,0.348924964666367,15.6209554672241,1690.65942382812,3.3371479511261,-0.321390956640244,1966.28369140625,2.27676701545715,1.0,4.48753452301025,0.0,0.138178169727325,2764.02197265625,1.34954237937927,6.0,6.59728097915649,2840.16064453125,0.770153105258942,0.0,5.0,1.0,1.81046080589294,5.98008966445923,2676.76123046875,3.36804533004761,0.223606795072556,4.33900594711304,6.18960809707642,0.0,896.0,0.152476251125336,3.03930711746216,0.0,8.21323013305664,0.157617628574371,1.81222486495972,0.217914864420891,0.0,4.09751462936401,2.38110160827637,2.66697072982788,5.34176588058472,0.0,328.0,0.0753762871026993,0.0,2.0,0.0980376005172729,1.69068372249603,28.9821853637695,0.377425491809845,1.0,1.0,3.02158188819885,27.0011444091797,3.72413420677185,41.3305969238281,1605.05004882812,1.0,41.669361114502,0.0,52.1485710144043,14.1458425521851,0.0,2.0,0.810596764087677,8.16397380828857,0.0,,0.0,1.0,7.26056241989136,6.94562911987305,0.344526380300522,17.3553714752197,0.5,6.86852598190308,-0.317677438259125,3.91461849212646
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,8.22684288024902,0.554194211959839,14.3449354171753,817.845947265625,1.50707244873047,-0.275440156459808,885.219299316406,0.703836143016815,0.800000011920929,5.26748991012573,1.0,0.0548286810517311,1123.98132324219,0.260260671377182,2.0,6.04111909866333,1202.4013671875,0.0721140950918198,0.0,5.0,0.0,0.583911240100861,3.48164176940918,1037.49133300781,4.03797245025635,0.0186432246118784,1.70899748802185,5.15534400939941,0.0,636.0,0.106562986969948,0.845798909664154,1.5,5.29368352890015,0.0,0.34145912528038,0.0,1.0,2.53247833251953,2.38110160827637,1.71404576301575,4.07289791107178,0.0,236.0,0.0,3.0,1.0,0.0,1.36288523674011,35.5955009460449,0.343418926000595,2.0,0.0,1.47910904884338,30.5196666717529,1.45696127414703,38.3351058959961,990.080017089844,0.0,44.899040222168,1.0,40.577320098877,12.2077178955078,0.16666667163372,3.0,0.724463045597076,6.15796089172363,1.85314404964447,74.879997253418,0.0,2.0,4.08172750473022,0.5,0.790020704269409,18.0,0.444444447755814,2.0800838470459,-0.699491560459137,3.01976370811462
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,-0.00726375402882695,10.0080718994141,520.869018554688,0.908044517040253,-0.00685753207653761,590.211669921875,0.545857548713684,1.0,2.72108840942383,0.0,-0.0708917006850243,780.119567871094,0.23871710896492,5.0,4.09772968292236,712.9287109375,0.0595029816031456,,1.0,0.0,0.357958495616913,2.92551803588867,442.694610595703,2.49942326545715,0.0,2.08057975769043,3.04623436927795,0.0,240.0,0.0604486875236034,1.45856332778931,0.0,3.673011302948,0.0680413842201233,0.481853455305099,0.146608799695969,,1.14471423625946,1.65096366405487,1.20511829853058,1.5,0.0,123.0,0.0240562614053488,,,0.0455728359520435,0.642356038093567,16.8178520202637,0.398974478244781,0.0,,0.643627762794495,15.5462341308594,0.635187149047852,21.5420475006104,205.059997558594,,21.4876613616943,,18.0132789611816,6.75947093963623,1.44224953651428,0.0,0.547506332397461,3.41554427146912,0.0,68.2799987792969,0.0,,2.48500919342041,1.65096366405487,0.115718580782413,11.0769233703613,0.5,5.85380077362061,0.00488941185176373,1.60023438930511
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,5.17479181289673,0.205278247594833,13.4996356964111,1218.90148925781,2.11012005805969,-0.179456248879433,1439.32897949219,1.15123641490936,1.0,2.65927982330322,2.0,0.167134791612625,2083.60327148438,0.687051653862,7.0,6.6889796257019,1987.9072265625,0.300581455230713,0.0,1.0,0.0,1.01448941230774,5.67758846282959,1607.66259765625,4.36548757553101,0.0589255653321743,3.71452355384827,7.37328433990479,0.0680413842201233,559.0,0.0951062366366386,2.57059955596924,0.0,9.29910278320312,0.359561771154404,1.28520858287811,0.773125171661377,2.0,1.89521038532257,3.78929138183594,2.06008291244507,2.28830480575562,0.0228217728435993,232.0,0.0900989770889282,1.0,1.0,0.161493748426437,1.50785207748413,36.1089019775391,0.508714139461517,0.0,0.0,2.03949403762817,24.7303981781006,2.04670238494873,41.0687408447266,478.059997558594,0.0,42.2349891662598,0.0,46.5964393615723,10.9562530517578,0.25,2.0,0.905476570129395,5.80018472671509,0.81649661064148,,0.0,2.0,4.82022571563721,1.79389321804047,0.511789619922638,14.4099721908569,0.5,8.26637077331543,-0.339242994785309,3.0411159992218
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,5.77777767181396,0.231138527393341,10.5520420074463,651.363159179688,1.05902874469757,-0.0625985562801361,729.574279785156,0.636608183383942,0.75,2.99432897567749,2.0,-0.306934177875519,945.051940917969,0.255171269178391,4.0,4.62456274032593,945.112548828125,0.105044350028038,0.0,0.0,0.0,0.227670907974243,3.2067391872406,727.098876953125,2.08355402946472,0.0,2.44273996353149,3.09615325927734,0.0,295.0,0.0448895953595638,1.28027105331421,0.200000002980232,4.18144035339355,0.0833333358168602,0.625942349433899,0.096225045621395,0.0,1.61641240119934,3.96540641784668,0.743570029735565,2.41710042953491,0.0,148.0,0.0277777779847383,2.0,0.0,0.0277777779847383,0.529799103736877,17.0978755950928,0.248005643486977,0.0,0.0,0.661310255527496,15.9925518035889,0.67640632390976,20.8773059844971,394.040008544922,0.0,23.3209190368652,0.0,21.9851036071777,7.9423942565918,0.200000002980232,2.0,0.55915629863739,3.96034336090088,1.26491105556488,52.5999984741211,0.0,2.0,2.52874708175659,3.96540641784668,0.562051951885223,12.0714282989502,0.428571432828903,6.87156677246094,-0.391043871641159,1.73768270015717
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,6.95749998092651,0.391086637973785,17.6459007263184,1557.65991210938,3.65830731391907,-0.524561107158661,1870.37451171875,2.60080742835999,1.0,3.48559665679932,3.0,0.385595083236694,2529.75952148438,1.26147377490997,1.0,8.84245777130127,2348.41088867188,0.640010058879852,0.0,4.0,4.0,1.77415037155151,7.35265398025513,1987.71032714844,5.07075834274292,0.16666667163372,5.57721090316772,8.04023265838623,0.560343742370605,1415.0,0.28924697637558,3.40310382843018,0.0,10.8286571502686,1.28804743289948,2.07975745201111,1.81203305721283,0.0,3.21778392791748,8.0873851776123,2.5618588924408,6.70091533660889,0.435180127620697,489.0,0.656768620014191,1.0,1.0,0.746890723705292,2.71335363388062,27.4578647613525,0.651942789554596,5.0,0.0,3.20906567573547,28.1590156555176,3.76379776000977,41.0956039428711,2049.05004882812,0.0,42.4799346923828,0.0,41.3605308532715,14.8477916717529,0.57235711812973,6.0,0.715419352054596,8.64708709716797,0.94494080543518,,0.0,3.0,7.86386108398438,4.20253658294678,0.584840416908264,18.7810649871826,0.5,12.2891416549683,-0.402944058179855,5.32120132446289
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,10.6875,0.193818584084511,14.7946825027466,1005.46380615234,1.61302578449249,-0.032525472342968,1093.39733886719,0.969862282276154,0.857142865657806,6.54934597015381,2.0,-0.324566423892975,1343.42150878906,0.51934140920639,4.0,5.86270046234131,1391.48449707031,0.285608470439911,,4.0,4.0,0.227670907974243,4.46201848983765,1276.85510253906,1.94548285007477,0.0,3.31807971000671,3.09814167022705,0.0,912.0,0.0448895953595638,2.07509207725525,0.200000002980232,4.37448453903198,0.0833333358168602,1.24196720123291,0.096225045621395,,3.55308365821838,3.96540641784668,0.743570029735565,1.24957597255707,0.0,370.0,0.0277777779847383,,0.0,0.0277777779847383,0.505391359329224,23.0978755950928,0.248005643486977,6.0,0.0,0.659422278404236,21.9925518035889,0.714704036712646,27.5414905548096,1384.0400390625,,29.9851036071777,,31.3134708404541,12.1850347518921,0.200000002980232,2.0,0.671923458576202,7.13541078567505,1.26491105556488,52.5999984741211,0.0,,4.52452898025513,10.3424243927002,0.545336365699768,18.0499992370605,0.461538463830948,11.9466505050659,-0.363818198442459,2.82898664474487
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.23966932296753,-0.000321628234814852,6.69023466110229,469.146789550781,0.837939083576202,-7.63912903494202e-05,497.826446533203,0.478822350502014,0.666666686534882,2.0,0.0,-4.38154120274703e-06,589.866333007812,0.165337100625038,5.0,2.59263896942139,456.686920166016,0.0740740746259689,,2.0,0.0,0.38490018248558,1.80083346366882,221.348648071289,1.04044008255005,0.0,1.25044357776642,1.05473780632019,0.0,88.0,0.096225045621395,0.451184451580048,0.0,1.04044008255005,0.102062076330185,0.235702261328697,0.0589255653321743,,2.68246150016785,1.0,0.5,2.82842707633972,0.0,69.0,0.0320750139653683,,,0.0185185186564922,0.636894524097443,9.0,0.16666667163372,0.0,,0.51089733839035,9.0,0.42459636926651,11.0,369.0,,9.0,,5.0,5.96410179138184,0.0,0.0,0.846303284168243,3.35405921936035,0.0,0.0,0.0,,2.56538414955139,6.08364343643188,0.00105927919503301,7.11111116409302,0.400000005960464,4.74510288238525,-0.000127162595163099,1.46623921394348
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,8.39273357391357,0.348392695188522,17.0351696014404,1765.87768554688,8.16128063201904,-0.323000848293304,2082.0078125,5.38505029678345,1.0,4.15879011154175,2.0,0.0578402876853943,2937.23388671875,3.0725269317627,4.0,7.97059869766235,3078.14526367188,1.9056715965271,0.0,6.0,0.0,2.71467137336731,7.12392711639404,2891.2958984375,4.20811891555786,0.335410207509995,5.01232719421387,7.82165241241455,0.0641500279307365,1137.0,0.129439666867256,3.20632028579712,0.5,10.2687397003174,0.339392274618149,2.10454869270325,0.61687445640564,1.0,2.38097977638245,5.67623996734619,1.8616201877594,1.4485410451889,0.0279508493840694,370.0,0.0990118458867073,2.0,1.0,0.149724587798119,4.62140369415283,52.0765380859375,0.396546006202698,3.0,0.0,8.11710739135742,46.0888442993164,9.18538093566895,64.5331802368164,1175.08996582031,1.0,70.0726699829102,1.0,77.1226654052734,16.0133018493652,0.25,2.0,0.696223318576813,11.7314939498901,0.666666686534882,,0.0,2.0,11.2075834274292,4.79883480072021,0.660801112651825,19.3263893127441,0.5,10.4794273376465,-0.436413943767548,9.11801624298096
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.3950617313385,-0.111216224730015,9.46410179138184,991.575927734375,1.72171533107758,-0.0553342513740063,1146.26867675781,0.860857665538788,0.25,1.5625,0.0,-4.31625630881172e-06,1599.27185058594,0.383553832769394,6.0,4.97606754302979,1551.85754394531,0.0962037816643715,,0.0,0.0,0.764585077762604,2.87293410301208,752.326538085938,3.64273452758789,0.0,1.65868926048279,4.97606754302979,0.0,174.0,0.384815126657486,0.829344630241394,0.0,7.01965713500977,0.0370370373129845,0.222222223877907,0.222222223877907,,0.0,9.1254653930664,1.15470051765442,0.0,0.0,102.0,0.015625,,,0.0955731347203255,2.30384564399719,51.3382377624512,0.666666686534882,0.0,,2.87501883506775,22.0907783508301,3.63859963417053,38.1815567016602,37.060001373291,,77.8965454101562,,58.8057632446289,9.11668109893799,0.0,0.0,0.395747035741806,4.55834054946899,0.0,20.2299995422363,0.0,,3.80834031105042,0.0,0.226349651813507,10.0833330154419,0.200000002980232,0.0,-0.00179769203532487,3.44343066215515
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,12.3984375,0.0709676966071129,17.9075660705566,1626.1875,3.18412828445435,-0.0253239423036575,1790.07751464844,2.14270162582397,1.0,8.04432106018066,1.0,0.0204473026096821,2224.16064453125,1.32538497447968,8.0,7.56434059143066,2254.20166015625,0.808563590049744,0.0,2.0,6.0,0.446607679128647,6.06066131591797,2111.78051757812,2.0790114402771,0.0,4.75929832458496,3.39598774909973,0.0,1822.0,0.0318100564181805,3.21978902816772,0.0,4.77781057357788,0.170103460550308,2.07538032531738,0.214363172650337,1.0,1.97805309295654,4.30178546905518,1.04676640033722,0.434940010309219,0.0,644.0,0.0465087704360485,1.0,0.0,0.0455132834613323,0.696404218673706,41.1094207763672,0.136082768440247,7.0,0.0,0.91174066066742,32.9799423217773,1.05323600769043,45.446174621582,1801.06005859375,1.0,42.7784309387207,0.0,44.2700233459473,15.9834108352661,0.0,1.0,0.632677853107452,10.0000715255737,0.5,,1.0,1.0,7.13174057006836,15.3729782104492,0.371731102466583,21.3017749786377,0.5,13.3140439987183,-0.22589910030365,4.68397998809814
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,7.85204076766968,-0.0768917500972748,14.5351696014404,1244.41906738281,2.33170771598816,0.173260554671288,1415.408203125,1.35410368442535,1.0,4.02337455749512,1.0,-0.0799171626567841,1886.74060058594,0.606803238391876,8.0,7.08762788772583,1945.18884277344,0.360864609479904,0.0,5.0,1.0,0.496786832809448,5.5533618927002,1607.04577636719,3.0638473033905,0.0,3.96349763870239,4.69571876525879,0.0,832.0,0.0889354944229126,2.37198972702026,0.0,6.01356649398804,0.151374712586403,1.69774210453033,0.251375645399094,0.0,4.75412082672119,4.50879764556885,1.06423509120941,3.60365414619446,0.0,327.0,0.0518340393900871,1.0,1.0,0.0675251036882401,1.15595817565918,21.9089260101318,0.368390560150146,2.0,0.0,1.55945336818695,22.4948310852051,1.59715485572815,30.7124824523926,1384.03002929688,0.0,34.4866714477539,0.0,29.8229217529297,12.2967262268066,0.0,1.0,0.684250235557556,7.10161924362183,0.333333343267441,29.5400009155273,0.0,1.0,4.74789190292358,9.66308879852295,0.351166874170303,16.3718814849854,0.5,14.1664810180664,-0.18556934595108,3.47625875473022
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,10.6837606430054,-0.0707837417721748,19.2254047393799,1862.4814453125,3.0910267829895,0.278423577547073,2163.16943359375,2.1231734752655,1.0,5.75778532028198,1.0,-0.245933249592781,2951.74438476562,1.13411295413971,11.0,9.59919834136963,3135.26538085938,0.695627570152283,0.0,4.0,0.0,0.710176825523376,7.59811925888062,2883.888671875,3.75809693336487,0.0,6.24378967285156,5.59574365615845,0.0,1836.0,0.0883537232875824,3.96862125396729,0.434126824140549,7.62748765945435,0.253436774015427,2.87758421897888,0.325880169868469,1.0,3.42771625518799,6.64349460601807,1.49379348754883,2.85837030410767,0.0,523.0,0.0974775850772858,3.0,1.0,0.0998776853084564,1.4532151222229,38.1706161499023,0.337267220020294,4.0,0.0,1.782719373703,33.7749366760254,1.9645448923111,46.2801399230957,1899.06005859375,0.0,49.722240447998,0.0,44.6050262451172,16.1613292694092,0.0,2.0,0.859184503555298,9.06597995758057,0.458566069602966,,0.0,1.0,6.50876235961914,15.5708599090576,0.711455285549164,21.7027339935303,0.5,23.84543800354,-0.409012377262115,4.69231748580933
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,8.32320022583008,-0.0808344781398773,14.4138488769531,1295.8232421875,2.44951915740967,0.173467963933945,1475.65734863281,1.62706816196442,1.0,4.23140478134155,1.0,-0.14359675347805,1995.96520996094,0.77486264705658,4.0,6.10669851303101,2248.52416992188,0.346379935741425,0.0,5.0,2.0,0.613974988460541,4.96095943450928,2160.61840820312,2.84527063369751,0.0,3.70714950561523,5.04876184463501,0.0,656.0,0.135511517524719,2.11238074302673,0.0,7.59963750839233,0.0680413842201233,1.07599794864655,0.155437618494034,1.0,5.685631275177,4.88359355926514,1.09599566459656,6.07466793060303,0.0,231.0,0.0240562614053488,1.0,1.0,0.0518248938024044,1.34450352191925,28.6216793060303,0.328294843435287,3.0,0.0,2.09784436225891,22.446569442749,2.8262927532196,29.0003128051758,1339.0400390625,0.0,37.5887413024902,0.0,39.3945808410645,12.8283252716064,0.0,1.0,0.719186186790466,7.05207300186157,0.200000002980232,29.5400009155273,0.0,1.0,4.90519046783447,4.37048530578613,0.434747338294983,17.0526313781738,0.5,11.2832078933716,-0.221941351890564,3.4034059047699
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.48148155212402,0.540416538715363,10.6986703872681,793.076232910156,1.05312252044678,-0.281187504529953,858.232055664062,0.728197395801544,1.0,4.15224933624268,0.0,-0.161739096045494,1088.31823730469,0.27329483628273,0.0,3.98449015617371,851.012023925781,0.0,0.0,2.0,0.0,3.33353495597839,1.58406031131744,579.505065917969,3.93712306022644,0.747574687004089,1.17221164703369,3.31286859512329,0.0,248.0,1.32844984531403,0.433012694120407,1.5,3.70475006103516,0.0,0.0,0.0,2.0,0.0,0.0,2.49692630767822,0.5,0.0,114.0,0.0,3.0,0.0,0.0,5.41833448410034,123.689979553223,0.61237245798111,0.0,0.0,3.47051763534546,37.9461097717285,3.11068367958069,95.7728805541992,205.089996337891,0.0,131.981796264648,1.0,65.9625015258789,11.5772085189819,0.0,0.0,0.832916975021362,5.68663454055786,1.5,54.5699996948242,0.0,1.0,6.61643362045288,0.0,0.739598512649536,13.0,0.5,0.0,-0.663879036903381,4.15257549285889
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,10.0799999237061,-0.061634935438633,21.1814346313477,1826.70385742188,3.31092739105225,0.16561795771122,2142.56469726562,2.31452298164368,0.875,5.82579278945923,2.0,-0.136566579341888,2762.05981445312,1.10724103450775,12.0,9.9403142929077,2703.07104492188,0.525345504283905,0.0,2.0,1.0,1.84618031978607,7.96026802062988,2595.4443359375,4.8864049911499,0.16666667163372,6.40257167816162,7.09278106689453,0.496193736791611,2425.0,0.225947737693787,3.88840484619141,0.200000002980232,9.59420013427734,1.1016058921814,2.62241744995117,1.40459990501404,2.0,2.40250897407532,9.42908191680908,2.70853662490845,3.86244177818298,0.407229274511337,703.0,0.576754927635193,2.0,0.0,0.640931010246277,2.49684023857117,48.6109466552734,0.483302026987076,0.0,0.0,2.70376133918762,37.3119049072266,3.17473649978638,58.3771896362305,1589.06994628906,0.0,52.5467910766602,0.0,55.7862701416016,17.2459125518799,0.0,2.0,0.767951786518097,9.64611625671387,0.534522473812103,59.3199996948242,0.0,1.0,8.33999919891357,10.2044124603271,0.631684482097626,23.6586894989014,0.466666668653488,19.6294040679932,-0.288121998310089,5.13575649261475
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,7.05078125,0.399855703115463,15.7316865921021,1388.92944335938,2.39520812034607,-0.441376090049744,1622.19384765625,1.28845059871674,1.0,4.05000019073486,1.0,0.21503446996212,2274.90991210938,0.822535634040833,6.0,6.91688203811646,2192.85986328125,0.364492654800415,1.0,3.0,1.0,0.995753526687622,6.49101209640503,2039.75610351562,3.65136551856995,0.0,4.12562656402588,6.79193878173828,0.078567422926426,915.0,0.0752226859331131,3.07228994369507,0.0,8.59389019012451,0.315898060798645,1.65272998809814,0.603152692317963,2.0,1.06365919113159,6.05824279785156,2.06331372261047,2.97564768791199,0.0353553406894207,333.0,0.0882791131734848,0.0,2.0,0.145135462284088,1.27205157279968,39.8288803100586,0.37306547164917,1.0,1.0,1.86974239349365,28.2292327880859,1.92393565177917,44.6234588623047,805.080017089844,0.0,44.5125389099121,0.0,56.1704788208008,12.8896455764771,0.696238338947296,3.0,0.947393000125885,6.92212057113647,0.0,,0.0,2.0,5.62123441696167,1.98270320892334,0.574943542480469,17.3553714752197,0.5,9.84980869293213,-0.414250105619431,3.12200856208801
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,7.69526624679565,0.413914769887924,14.4662551879883,1001.29431152344,3.38412761688232,-0.362432897090912,1111.78576660156,1.54264938831329,0.800000011920929,5.47919130325317,2.0,0.218080326914787,1464.86462402344,0.986797273159027,2.0,5.50829362869263,1459.27624511719,0.517177760601044,0.0,7.0,0.0,1.44108521938324,4.7468409538269,1386.63256835938,3.01612949371338,0.111803397536278,3.09187316894531,4.7674298286438,0.0,720.0,0.0577350258827209,2.04244256019592,1.5,5.52602338790894,0.0680413842201233,1.26112627983093,0.155437618494034,0.0,3.25366878509521,2.94168281555176,1.91957592964172,5.53954696655273,0.0,266.0,0.0144337564706802,3.0,0.0,0.0286596473306417,1.90711963176727,33.8215484619141,0.16666667163372,2.0,0.0,2.66581845283508,33.8517189025879,2.37209272384644,43.4697799682617,1258.06994628906,0.0,41.4071273803711,1.0,41.7638168334961,13.7544717788696,0.0,0.0,0.735402762889862,8.89717674255371,0.0,95.370002746582,0.5,0.0,7.16955280303955,0.646330416202545,0.543546617031097,17.0526313781738,0.444444447755814,3.08086538314819,-0.45906063914299,4.55974721908569
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.77777767181396,0.0125428251922131,10.4413108825684,1015.64862060547,5.65989065170288,-0.0109102427959442,1125.796875,3.38220000267029,1.0,3.96000003814697,0.0,0.00173615640960634,1407.27368164062,1.82041966915131,6.0,4.21332597732544,1269.15893554688,1.00565886497498,0.0,4.0,0.0,3.39741611480713,3.11491703987122,1019.22009277344,1.93680453300476,0.580947518348694,2.0809338092804,2.85430860519409,0.0,316.0,0.0,0.98559856414795,0.0,2.7887110710144,0.102062076330185,0.594861328601837,0.0721687823534012,0.0,3.10698246955872,0.0,1.13090085983276,0.447213590145111,0.0,170.0,0.0320750139653683,1.0,0.0,0.039283711463213,5.49251508712769,32.6803894042969,0.0,2.0,0.0,7.34266519546509,31.7858638763428,6.21160078048706,41.3203964233398,659.039978027344,1.0,34.0891990661621,1.0,27.1707897186279,11.0003433227539,0.0,0.0,0.797505617141724,9.00868606567383,0.0,76.4300003051758,0.0,0.0,10.2958879470825,7.15874099731445,0.152647241950035,12.0714282989502,0.5,3.44160127639771,-0.083590880036354,8.20757389068604
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,6.07438039779663,-0.0672471523284912,11.3804693222046,1093.02758789062,2.21097350120544,0.0325915552675724,1227.20629882812,1.46519470214844,0.800000011920929,3.49519896507263,1.0,0.109154462814331,1574.22058105469,0.568450570106506,2.0,5.33859014511108,1459.92895507812,0.28918269276619,1.0,3.0,6.0,0.379690766334534,4.31372308731079,1111.70959472656,1.87561523914337,0.0,3.08332085609436,2.97497844696045,0.0,459.0,0.0931186228990555,1.59447717666626,0.0,3.57279539108276,0.185395404696465,0.992761492729187,0.203614637255669,0.0,1.25351905822754,3.14734530448914,0.811611413955688,1.70914804935455,0.0,238.0,0.0945750176906586,1.0,0.0,0.10809437930584,0.94354808330536,24.036678314209,0.19245009124279,2.0,1.0,1.20997631549835,21.6682167053223,1.28226053714752,29.3897457122803,660.039978027344,1.0,31.3908805847168,0.0,21.8246440887451,9.82838535308838,0.0,3.0,,6.05270099639893,0.25,,0.0,0.0,4.45836496353149,6.45515155792236,0.322891980409622,12.4567470550537,0.444444447755814,8.00344467163086,-0.164527058601379,3.29184412956238
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,7.78799343109131,-0.129058614373207,18.4219207763672,1812.80004882812,3.94646501541138,-0.146106049418449,2209.5986328125,2.84948754310608,0.857142865657806,3.80580282211304,1.0,0.288331657648087,3108.82080078125,1.86750531196594,6.0,9.78349113464355,3467.37353515625,1.21023750305176,1.0,7.0,3.0,0.95981878042221,8.14951515197754,3099.75439453125,4.92870712280273,0.0,6.77823734283447,7.74906301498413,0.0,1601.0,0.193468108773232,5.23650789260864,0.0,11.5133409500122,0.375888139009476,3.99460816383362,0.775881409645081,0.0,2.00016760826111,10.7566661834717,1.97935700416565,0.897316217422485,0.0,558.0,0.215902388095856,0.0,3.0,0.357806622982025,2.15444278717041,30.9054145812988,0.63663649559021,7.0,0.0,2.86790466308594,32.0737266540527,3.53887033462524,45.2606315612793,2159.07006835938,0.0,53.0220603942871,0.0,52.8895721435547,14.9495706558228,0.94494080543518,2.0,0.79376345872879,9.3375186920166,0.0,,0.0,2.0,7.38068819046021,10.8488063812256,0.659746408462524,19.3222351074219,0.461538463830948,20.277099609375,-0.242021694779396,5.49305438995361
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,3.86776852607727,-0.0609587766230106,9.3804693222046,1050.43823242188,3.16491675376892,0.0812335163354874,1243.03466796875,2.56391787528992,0.75,1.64828300476074,0.0,-0.0232678279280663,1743.30078125,1.51187324523926,2.0,5.39393424987793,1684.17346191406,1.03820252418518,0.0,4.0,6.0,0.381720691919327,4.74499130249023,1126.13073730469,1.82649207115173,0.0,4.10802173614502,3.26907587051392,0.0,271.0,0.104056939482689,2.5777428150177,0.0,4.82355833053589,0.222222223877907,1.87205219268799,0.371211022138596,0.0,0.0,1.0,0.605498850345612,0.0,0.0,170.0,0.136803403496742,0.0,2.0,0.205669313669205,1.10406935214996,14.7199764251709,0.191638320684433,10.0,0.0,1.87841093540192,16.9971122741699,2.6114501953125,23.3294811248779,1114.02001953125,0.0,23.0247287750244,0.0,16.6647415161133,8.96549510955811,0.0,2.0,0.732963860034943,6.16923141479492,0.0,,0.0,0.0,4.78169775009155,14.8473701477051,0.162430375814438,9.2421875,0.428571432828903,8.50282955169678,-0.0821050181984901,3.91961240768433
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,7.71349859237671,-0.100788466632366,16.3280620574951,1688.42395019531,2.61257028579712,0.129028648138046,1951.64965820312,1.94318199157715,1.0,4.30839014053345,1.0,0.0135192386806011,2718.20922851562,1.28193199634552,10.0,7.67780923843384,2865.59838867188,0.651617705821991,1.0,2.0,1.0,1.32889437675476,5.86328792572021,2612.85302734375,4.58840990066528,0.0279508493840694,4.49943161010742,6.98256731033325,0.0,993.0,0.145252838730812,3.01444935798645,0.0,9.56938934326172,0.16666667163372,1.9277560710907,0.25,0.0,2.46885371208191,3.91424512863159,2.07462286949158,2.92173647880554,0.0,337.0,0.0555555559694767,1.0,0.0,0.136886715888977,1.93664383888245,110.83959197998,0.733301997184753,0.0,0.0,2.17081260681152,35.6337203979492,2.56192755699158,58.7098159790039,1059.05004882812,0.0,63.1484680175781,0.0,51.2867317199707,15.3877849578857,0.333333343267441,1.0,0.688962519168854,8.3789529800415,0.81649661064148,46.5299987792969,0.0,1.0,7.00961065292358,8.69190216064453,0.402813315391541,18.3402652740479,0.5,15.5898456573486,-0.179166406393051,4.21947526931763
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.47750854492188,0.666885256767273,11.1902341842651,395.755310058594,0.75281822681427,-0.412969946861267,409.79345703125,0.340150713920593,1.0,5.48096895217896,1.0,0.215046420693398,493.082916259766,0.0879847630858421,2.0,4.05002927780151,467.021514892578,0.0461396239697933,0.0,1.0,0.0,0.348629206418991,2.31682276725769,411.927642822266,2.51063656806946,0.0186432246118784,1.12076044082642,3.20971894264221,0.0,332.0,0.0,0.520220041275024,1.85314404964447,2.57801580429077,0.0,0.343443363904953,0.0,0.0,1.14297616481781,0.5,1.50412690639496,2.42946577072144,0.0,159.0,0.0,4.0,0.0,0.0,0.552688717842102,24.2972278594971,0.0,0.0,0.0,0.579788684844971,24.7335586547852,0.43774488568306,28.4861698150635,494.070007324219,0.0,24.47487449646,1.0,20.7845134735107,8.69799613952637,0.16666667163372,2.0,0.870352923870087,4.01046085357666,2.42946577072144,80.870002746582,0.0,2.0,2.63429951667786,0.0,0.831988573074341,14.0,0.5,2.0,-0.763272225856781,1.57733941078186
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,15.3900003433228,0.106714904308319,15.0541954040527,917.392272949219,2.08023023605347,-0.029239559546113,906.078063964844,1.3459450006485,0.888888895511627,19.0588226318359,1.0,-0.0077746300958097,911.765502929688,0.863338470458984,0.0,4.31294870376587,825.555358886719,0.547972500324249,0.0,3.0,10.0,0.155502110719681,2.87293863296509,776.777709960938,0.577350258827209,0.0,1.90647447109222,0.40824830532074,0.0,1296.0,0.0,1.25969266891479,0.0,0.288675129413605,0.0,0.828237235546112,0.0,0.0,1.55799615383148,0.0666666701436043,0.81649661064148,0.5,0.0,500.0,0.0,1.0,0.0,0.0,0.109956599771976,22.6289024353027,0.0,12.0,0.0,0.0777510553598404,20.6610164642334,0.0549782998859882,23.0168952941895,2120.05004882812,0.0,18.1627388000488,0.0,17.1627388000488,12.8791284561157,0.0,2.0,0.940823674201965,7.83915185928345,0.5,88.1999969482422,0.0,1.0,5.21602916717529,19.1782283782959,0.376236647367477,20.0,0.470588237047195,3.66455483436584,-0.257107794284821,3.191890001297
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,6.85714292526245,0.0566780343651772,16.6543369293213,1404.57263183594,3.07025861740112,-0.150567620992661,1662.79724121094,1.94815766811371,1.0,3.75308632850647,1.0,0.108615897595882,2193.90478515625,0.93906831741333,2.0,7.43176794052124,1998.67712402344,0.461349844932556,0.0,5.0,3.0,1.81525766849518,6.13484001159668,1837.05407714844,4.51125478744507,0.16666667163372,4.42717266082764,6.90394163131714,0.574761152267456,1112.0,0.311660498380661,2.44903612136841,0.0,8.90266704559326,1.19974839687347,1.5067173242569,1.58842551708221,0.0,4.64490032196045,9.35554885864258,2.4996120929718,10.9791650772095,0.458260327577591,413.0,0.636521816253662,1.0,0.0,0.697323858737946,2.77576041221619,24.3234062194824,0.55313503742218,2.0,0.0,3.13606452941895,24.3283672332764,3.37407088279724,34.7670211791992,1747.03002929688,0.0,34.6530113220215,0.0,35.4274826049805,14.025710105896,0.16666667163372,5.0,0.97047746181488,7.71570062637329,0.70710676908493,43.3699989318848,0.0,2.0,7.16413450241089,1.44224953651428,0.415267020463943,18.3402652740479,0.5,9.47784423828125,-0.191579267382622,4.71444368362427
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,11.2534627914429,0.0494445040822029,19.8635959625244,1268.95690917969,2.00204133987427,0.0263792183250189,1413.791015625,1.24787724018097,1.0,8.09951305389404,3.0,0.0218576788902283,1821.85241699219,0.628140270709991,8.0,8.64403343200684,1778.56481933594,0.361430644989014,0.0,4.0,3.0,0.572224676609039,6.19739151000977,1533.22863769531,4.1889476776123,0.0134987309575081,4.8188362121582,4.94328117370605,0.0,2356.0,0.0553561411798,3.2749879360199,0.608220219612122,5.85124635696411,0.16666667163372,2.24048924446106,0.218443363904953,0.0,3.235999584198,3.43569183349609,2.59413981437683,2.03771543502808,0.0,754.0,0.0492943525314331,3.0,0.0,0.0422228537499905,0.878164649009705,34.963996887207,0.599679350852966,3.0,0.0,0.883155941963196,32.4023704528809,0.870188176631927,49.2327117919922,1602.07995605469,0.0,45.8591232299805,0.0,39.268424987793,14.9542226791382,0.0,1.0,0.96159416437149,8.43760871887207,0.825481832027435,57.6500015258789,0.0,1.0,5.73746776580811,8.97106170654297,0.888810396194458,23.2806129455566,0.5,14.4580173492432,-0.519438922405243,3.49682211875916
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,10.6837606430054,0.595542311668396,20.0267333984375,1806.12231445312,2.69532346725464,-0.673881828784943,2075.74853515625,1.61581027507782,1.0,6.77953815460205,3.0,0.336980193853378,2872.88916015625,0.833499372005463,6.0,8.6237850189209,2935.6591796875,0.437546759843826,1.0,2.0,0.0,0.854319393634796,7.60611152648926,2834.44995117188,4.28867101669312,0.0361295826733112,5.2673864364624,7.63889122009277,0.0,1958.0,0.120112083852291,3.36389565467834,0.090909093618393,10.0953178405762,0.151374712586403,2.05769515037537,0.254045605659485,1.0,1.77243030071259,5.50270652770996,2.52571153640747,2.2487781047821,0.0,594.0,0.0422115363180637,2.0,0.0,0.0666891485452652,1.43145215511322,46.9272727966309,0.428855359554291,1.0,1.0,1.94524192810059,42.0036354064941,2.07078218460083,56.650691986084,1147.11999511719,0.0,60.8938331604004,0.0,70.6746368408203,15.4249572753906,1.42381393909454,2.0,0.932336449623108,8.62839984893799,1.35477125644684,,2.38110160827637,3.0,6.10556173324585,3.80727863311768,0.927502512931824,23.2806129455566,0.5,9.51453399658203,-0.677612900733948,3.94491815567017
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,9.97229957580566,0.756403386592865,19.3196258544922,1742.07409667969,2.70116305351257,-0.682878851890564,2007.33544921875,1.64937102794647,0.857142865657806,6.26086950302124,1.0,0.253541797399521,2789.96411132812,0.816033720970154,5.0,8.52371883392334,2829.662109375,0.393464684486389,1.0,2.0,0.0,0.838079810142517,7.23944282531738,2677.94946289062,4.35770654678345,0.0323152802884579,5.13594055175781,7.58908128738403,0.0,1753.0,0.114717841148376,3.26269459724426,0.090909093618393,9.99205493927002,0.151374712586403,1.85989797115326,0.254045605659485,0.0,1.47186672687531,5.50270652770996,2.52571153640747,4.031494140625,0.0,542.0,0.0486111119389534,2.0,0.0,0.0766307339072227,1.44807934761047,38.5745086669922,0.428855359554291,0.0,2.0,1.95552241802216,39.3842658996582,2.08239483833313,51.8659400939941,1466.11999511719,0.0,56.3227310180664,0.0,61.3842811584473,14.7140941619873,1.42381393909454,3.0,0.930810153484344,8.19360637664795,1.35477125644684,,3.63872194290161,3.0,5.99102210998535,3.96540641784668,0.958904266357422,22.2908096313477,0.461538463830948,6.484206199646,-0.79074764251709,3.98130059242249
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,5.18559551239014,-0.0379227101802826,9.8031187057495,878.76318359375,1.58639764785767,0.033585824072361,997.880737304688,1.0926661491394,1.0,2.53439998626709,0.0,-0.00319017819128931,1307.78039550781,0.547699630260468,8.0,4.65166854858398,1254.86938476562,0.304065406322479,0.0,2.0,0.0,0.227670907974243,3.89639210700989,893.270324707031,1.38068211078644,0.0,3.22507834434509,2.42886900901794,0.0,303.0,0.0448895953595638,1.9576632976532,0.0,3.37284302711487,0.151374712586403,1.31503546237946,0.251375645399094,0.0,0.0,2.38110160827637,0.469416111707687,0.0,0.0,181.0,0.0518340393900871,0.0,0.0,0.0697323083877563,0.559204041957855,14.7199764251709,0.136082768440247,2.0,0.0,0.819384932518005,15.498556137085,0.943503081798553,19.6647415161133,659.02001953125,0.0,19.8585433959961,0.0,15.664740562439,8.03301525115967,0.0,0.0,0.715348660945892,4.83316898345947,0.0,38.0499992370605,0.0,0.0,3.24216079711914,11.5796747207642,0.0859493538737297,10.5155553817749,0.5,11.696270942688,-0.0323376543819904,2.24942445755005
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,7.70914125442505,-0.0114829326048493,17.3196258544922,1554.7275390625,3.27712106704712,-0.0509561449289322,1845.10021972656,2.46219682693481,0.833333313465118,4.41145849227905,0.0,0.158872187137604,2608.62280273438,1.35810506343842,10.0,8.50010204315186,2713.142578125,0.859463512897491,0.0,3.0,0.0,0.905696094036102,6.98111391067505,2445.97290039062,4.52014017105103,0.0134987309575081,6.01499891281128,6.60102605819702,0.0,1293.0,0.15186819434166,3.6217052936554,0.0,9.81948852539062,0.240950956940651,2.75215911865234,0.323965907096863,0.0,2.32601118087769,6.63197565078735,2.59698700904846,1.54308187961578,0.0,436.0,0.0971205905079842,0.0,1.0,0.138195022940636,1.70571434497833,29.640588760376,0.726230323314667,2.0,0.0,2.31763672828674,28.5760021209717,3.09368753433228,45.2480430603027,1384.05004882812,0.0,44.3176345825195,0.0,43.0372848510742,13.2544221878052,0.0,1.0,0.480845600366592,7.80398797988892,0.0,,0.0,1.0,6.26265668869019,13.6788625717163,0.490348100662231,18.7810649871826,0.454545468091965,20.3938236236572,-0.250023633241653,4.49364709854126
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,8.58950614929199,-0.046412356197834,17.9054126739502,1229.35681152344,2.08590865135193,0.0102788805961609,1423.57836914062,1.3685896396637,1.0,5.49702548980713,0.0,0.0681882053613663,1953.25732421875,0.679407715797424,11.0,7.87338829040527,1988.42944335938,0.347134828567505,0.0,3.0,0.0,0.66884708404541,6.20285034179688,1695.23815917969,4.60834836959839,0.0134987309575081,4.93690824508667,6.10168695449829,0.0,1442.0,0.100262925028801,3.40746545791626,0.25,8.04668807983398,0.136082768440247,2.16802096366882,0.285683363676071,1.0,1.40093696117401,4.7000994682312,2.75293874740601,1.05623698234558,0.0,467.0,0.0481125228106976,2.0,0.0,0.0795264393091202,1.14801645278931,39.6767501831055,0.754987955093384,1.0,0.0,1.30554282665253,31.2985782623291,1.46037209033966,50.2506294250488,744.090026855469,0.0,51.5329284667969,0.0,48.326343536377,13.0192022323608,0.5,0.0,0.78461104631424,7.05687046051025,0.81649661064148,52.5999984741211,0.0,2.0,4.97187566757202,5.48673915863037,0.622854709625244,20.3136005401611,0.5,14.3522424697876,-0.285691052675247,3.21019530296326
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,5.18559551239014,-0.126059740781784,10.7151784896851,792.083740234375,1.20427596569061,0.185315892100334,885.427856445312,0.772702872753143,1.0,3.59183669090271,3.0,-0.128822922706604,1158.06457519531,0.340672612190247,3.0,4.30905485153198,1056.5751953125,0.111640796065331,1.0,1.0,0.0,0.564293265342712,2.90312910079956,679.586242675781,2.33358860015869,0.0,2.36031723022461,2.55570721626282,0.0,318.0,0.112873218953609,1.38072717189789,0.0,3.85326457023621,0.0555555559694767,0.611921787261963,0.205950379371643,3.0,0.0,3.87917613983154,1.28202176094055,0.0,0.0,168.0,0.0161374304443598,1.0,0.0,0.0614824593067169,1.00232315063477,39.8216552734375,0.284517794847488,1.0,0.0,0.980071365833282,21.5159511566162,1.25393283367157,34.1896324157715,142.070007324219,0.0,43.8817253112793,0.0,32.6141510009766,8.89706134796143,0.5,1.0,0.911290049552917,4.49948740005493,0.666666686534882,,0.0,1.0,3.4028058052063,0.25,0.544802665710449,12.0714282989502,0.5,4.59175682067871,-0.255913019180298,2.13063788414001
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,3.80622839927673,-0.218943372368813,9.30096530914307,472.321624755859,0.822777032852173,0.0723711773753166,540.219787597656,0.387654721736908,1.0,1.85950410366058,1.0,-0.0212198682129383,734.853393554688,0.139851212501526,2.0,4.42106199264526,612.085998535156,0.0297298952937126,4.0,1.0,2.0,0.335568726062775,2.81999206542969,359.198211669922,2.75469398498535,0.0,1.81742203235626,3.75595569610596,0.078567422926426,188.0,0.0604817979037762,0.87671047449112,0.0,4.68645620346069,0.281063169240952,0.242502436041832,0.449220955371857,0.0,0.0,6.08364343643188,0.992387473583221,0.0,0.0294627826660872,109.0,0.055390790104866,1.0,0.0,0.0584451928734779,0.61109459400177,16.6468143463135,0.42198634147644,1.0,0.0,0.649395048618317,14.3246440887451,0.56864470243454,21.4274806976318,268.059997558594,0.0,24.3035507202148,0.0,15.3159589767456,5.96715831756592,2.35033822059631,3.0,0.865849673748016,3.1958475112915,1.70639371871948,,0.0,1.0,2.30967831611633,0.0,0.63394683599472,10.0833330154419,0.5,2.00685381889343,-0.168417930603027,1.4760023355484
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,3.40828394889832,0.0243179220706224,7.56047773361206,449.891967773438,0.691772222518921,-0.0614637583494186,493.364807128906,0.355156183242798,0.666666686534882,1.99111115932465,1.0,0.034843273460865,616.551086425781,0.104194834828377,5.0,3.03412985801697,511.944854736328,0.0317815840244293,1.0,0.0,0.0,0.20114566385746,2.33534574508667,256.833312988281,1.49826681613922,0.0,1.34171581268311,2.17455840110779,0.0,114.0,0.0372324176132679,0.565641164779663,0.0,2.13370633125305,0.0833333358168602,0.240562617778778,0.131445854902267,0.0,0.0,2.38110160827637,0.705118358135223,0.0,0.0,76.0,0.0277777779847383,0.0,0.0,0.0299263969063759,0.373803436756134,11.9089260101318,0.232307806611061,0.0,0.0,0.38775846362114,10.8303689956665,0.304398387670517,14.7710237503052,199.029998779297,0.0,13.8269233703613,0.0,10.6014852523804,5.24221324920654,0.5,1.0,0.804683804512024,2.79375624656677,0.0,63.3199996948242,0.0,1.0,1.89240300655365,3.96540641784668,0.215010762214661,8.10000038146973,0.400000005960464,5.55315780639648,-0.104750737547874,1.19119846820831
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,8.13148307800293,0.0224138014018536,18.0685501098633,1241.14343261719,2.42873668670654,0.0936954021453857,1482.58923339844,1.75879836082458,0.800000011920929,5.25,0.0,-0.0350714512169361,1981.23522949219,1.10155487060547,5.0,7.28762435913086,2254.93408203125,0.591061413288116,0.0,4.0,3.0,0.792937934398651,5.72664833068848,2305.02514648438,4.66341161727905,0.0134987309575081,5.14957237243652,6.3134708404541,0.0,1212.0,0.114049226045609,4.06251955032349,0.0,10.0939531326294,0.206930264830589,2.37953448295593,0.309608340263367,0.0,1.86821699142456,4.13085174560547,2.93109703063965,0.977589190006256,0.0,344.0,0.131026595830917,0.0,1.0,0.161929473280907,1.214390873909,32.6839714050293,0.851455628871918,4.0,0.0,1.68843078613281,29.7901458740234,2.19697690010071,44.4582748413086,1129.09997558594,0.0,46.3630905151367,0.0,54.2169647216797,12.8761119842529,1.44224953651428,0.0,0.817428529262543,7.43707180023193,0.0,71.5199966430664,0.0,4.0,5.76447439193726,6.14874696731567,0.4652219414711,20.3136005401611,0.444444447755814,12.1425800323486,-0.204799607396126,3.48698663711548
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,5.36507940292358,-0.140970304608345,11.5854215621948,768.039245605469,1.11214649677277,0.109528243541718,872.111694335938,0.595783889293671,1.0,3.22560000419617,3.0,-0.0290017742663622,1177.1787109375,0.308638602495193,3.0,5.08916997909546,1144.91320800781,0.103565268218517,1.0,1.0,0.0,0.508093118667603,3.26132869720459,740.218811035156,3.08845400810242,0.0,2.39483785629272,3.92510628700256,0.0,372.0,0.131667032837868,1.51464402675629,0.0,5.56965589523315,0.0453609228134155,0.787346482276917,0.213518694043159,2.0,0.0,6.53404712677002,1.38796746730804,0.0,0.0,181.0,0.0139754246920347,1.0,0.0,0.0507496558129787,1.02563977241516,34.9709358215332,0.454530030488968,1.0,0.0,1.10239863395691,21.312183380127,1.18374264240265,33.5544319152832,190.080001831055,0.0,46.314998626709,0.0,34.1774024963379,8.64113235473633,0.5,1.0,0.922160387039185,4.332848072052,0.666666686534882,,0.0,1.0,3.18774819374084,0.0,0.615800738334656,13.0666666030884,0.5,2.14426136016846,-0.265105962753296,2.09870171546936
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,-0.00201437715440989,5.98312759399414,411.37646484375,0.588768482208252,-0.0010634494246915,436.046875,0.440440118312836,0.666666686534882,1.79999995231628,0.0,-0.0180799681693316,513.993774414062,0.095069095492363,6.0,2.30453038215637,341.955291748047,0.0,,0.0,0.0,0.285207271575928,1.4267463684082,91.2741775512695,0.81649661064148,0.0,1.30473780632019,0.760079681873322,0.0,62.0,0.0,0.333333343267441,0.0,1.13807117938995,0.0833333358168602,0.0,0.16666667163372,,0.0,0.333333343267441,0.577350258827209,0.0,0.0,58.0,0.0277777779847383,,,0.0475345477461815,0.329329013824463,16.0727424621582,0.0,0.0,,0.259733587503433,10.1179227828979,0.316126346588135,14.2358455657959,140.020004272461,,11.2358455657959,,4.11792278289795,5.0206446647644,0.0,0.0,0.606096148490906,2.67698907852173,0.0,26.0200004577637,0.0,,1.98798704147339,3.30192732810974,0.0410009883344173,6.125,0.400000005960464,5.65685415267944,-0.0123502882197499,1.12198138237
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,2.22222232818604,-0.00715739000588655,5.154700756073,1556.37353515625,0.0,0.00477159349247813,1504.93591308594,0.0,0.5,3.0,2.0,0.0,1472.36682128906,0.0,0.0,1.33333337306976,745.617614746094,0.0,0.0,0.0,0.0,3.21428561210632,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,29.0,10.3316326141357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.666666686534882,0.0,0.0,24.0,0.0,0.0,0.0,0.0,16.2994041442871,448.554656982422,0.333333343267441,0.0,0.0,0.0,43.2636795043945,0.0,265.541015625,5.03999996185303,0.0,446.554656982422,0.0,0.0,11.1418514251709,0.0,2.0,0.63480269908905,5.32092571258545,0.0,0.0,0.0,0.0,8.96403408050537,0.0,0.0143147800117731,6.0,0.333333343267441,0.0,-0.00477159349247813,6.42857122421265
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,4.47258996963501,-0.0797488838434219,10.8889055252075,765.213562011719,1.56783843040466,0.128975421190262,896.080688476562,0.912188827991486,0.800000011920929,2.24000000953674,1.0,-0.0559870675206184,1097.31420898438,0.44832056760788,5.0,5.11124563217163,1037.65637207031,0.229254543781281,0.0,3.0,1.0,0.613547742366791,3.92504262924194,805.167236328125,2.58098244667053,0.0589255653321743,2.65130281448364,3.88031935691833,0.185892507433891,378.0,0.141058772802353,1.47336196899414,0.333333343267441,4.85832357406616,0.692402184009552,0.93675309419632,0.92249447107315,0.0,2.58189058303833,1.65096366405487,1.19065701961517,1.94416129589081,0.0883883461356163,211.0,0.194558545947075,2.0,0.0,0.216861382126808,1.10687875747681,17.3234062194824,0.395695686340332,1.0,0.0,1.29663181304932,17.6604595184326,1.30037224292755,22.7670211791992,690.030029296875,0.0,23.2093982696533,0.0,19.6567363739014,8.89595317840576,0.0,1.0,0.851412236690521,5.08189058303833,0.81649661064148,,0.0,1.0,3.72301459312439,5.69588470458984,0.46637150645256,11.484375,0.444444447755814,5.84420585632324,-0.228901341557503,2.53556561470032
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,8.29369831085205,-0.084120087325573,23.9113311767578,2743.00634765625,5.48943710327148,-0.253435164690018,3484.29223632812,4.17581415176392,0.833333313465118,3.37035131454468,1.0,-0.0936982557177544,5654.87744140625,2.8578634262085,8.0,13.5286750793457,6900.216796875,1.92368590831757,5.0,1.0,2.0,1.87493407726288,12.2058353424072,6625.544921875,10.2653741836548,0.096824586391449,9.7955389022827,18.6380615234375,0.0,2350.0,0.637144446372986,7.41565561294556,0.0,30.5482654571533,0.171475127339363,5.416428565979,0.660680532455444,0.0,2.06384205818176,25.2554893493652,3.92550897598267,8.43919086456299,0.0,582.0,0.0923945754766464,0.0,1.0,0.267828583717346,4.17410087585449,38.9157295227051,1.96559751033783,1.0,0.0,6.37066555023193,38.321475982666,9.1393928527832,64.6975860595703,2372.10009765625,0.0,88.2319030761719,0.0,98.5991744995117,17.6565856933594,5.04098844528198,8.0,0.835121393203735,9.9702548980713,0.0,181.619995117188,0.0,3.0,8.96185398101807,2.40685200691223,0.846275269985199,25.1036739349365,0.454545468091965,12.9168510437012,-0.1579450070858,7.00558853149414
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,3.20000004768372,0.191814437508583,4.99156379699707,74.9427642822266,0.370425850152969,-0.0394734553992748,65.1851119995117,0.0,1.0,5.33333349227905,0.0,-0.0128082726150751,53.243824005127,0.0,0.0,0.866025388240814,34.7199935913086,0.0,1.0,2.0,0.0,0.111803397536278,0.577350258827209,18.3927516937256,0.288675129413605,0.0,0.0,0.288675129413605,0.0,32.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.40824830532074,0.0,0.0,31.0,0.0,1.0,0.0,0.0,0.079056940972805,13.9738206863403,0.0,1.0,0.0,0.079056940972805,12.6378469467163,0.0,9.23433876037598,114.040000915527,0.0,5.24302339553833,0.0,2.66418385505676,4.47081708908081,0.5,0.0,,2.8913471698761,1.0,70.0,0.0,1.0,1.5194103717804,0.0,0.383322209119797,6.0,0.5,0.0,-0.331193804740906,0.803438544273376
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,7.63888883590698,0.14406281709671,9.39734077453613,721.189575195312,1.6610734462738,-0.0693128257989883,736.148559570312,1.05626559257507,0.75,5.32544374465942,0.0,-0.00612780265510082,808.208618164062,0.499101728200912,0.0,2.86768674850464,810.279907226562,0.193649172782898,0.0,6.0,2.0,0.223606795072556,2.14599895477295,697.434143066406,1.02022004127502,0.0,1.26007962226868,1.44280898571014,0.0,220.0,0.0559016987681389,0.477670907974243,0.0,1.65829122066498,0.0,0.16666667163372,0.0,0.0,4.58965730667114,0.0,0.402368932962418,0.825481832027435,0.0,116.0,0.0,0.0,1.0,0.0,0.577858865261078,19.2622108459473,0.117851130664349,5.0,0.0,0.871702790260315,15.1702184677124,1.02500665187836,19.2254848480225,768.030029296875,1.0,17.8344020843506,0.0,17.5020313262939,9.11574077606201,0.0,1.0,0.658535718917847,5.65990447998047,0.0,45.6100006103516,0.0,1.0,3.90123462677002,3.58146524429321,0.208221346139908,12.0,0.428571432828903,2.12570738792419,-0.177008062601089,2.30688452720642
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,7.92000007629395,0.00787213258445263,18.1103668212891,1227.88500976562,2.42342233657837,0.0899641513824463,1451.73327636719,1.3601850271225,1.0,4.9886622428894,0.0,-0.0273882932960987,2089.86694335938,0.729861319065094,5.0,7.02354145050049,2355.82861328125,0.331843882799149,0.0,5.0,2.0,1.06794381141663,5.75495624542236,2339.4501953125,5.45274448394775,0.0134987309575081,4.68422794342041,7.7232494354248,0.0,1042.0,0.253803461790085,3.88191843032837,0.0,11.4156951904297,0.0555555559694767,1.59969186782837,0.124002821743488,0.0,1.60000002384186,6.35979080200195,3.33808398246765,7.77664518356323,0.0,275.0,0.020833333954215,0.0,1.0,0.0383675172924995,1.78220582008362,31.6839733123779,1.05515933036804,0.0,0.0,2.66484522819519,27.7901458740234,2.92824816703796,45.7906455993652,1015.09997558594,0.0,46.8645324707031,0.0,55.2169647216797,12.9179286956787,1.44224953651428,0.0,0.832382380962372,6.69856309890747,0.0,71.5199966430664,0.0,4.0,5.46984958648682,0.5,0.463155657052994,21.043478012085,0.5,5.60793161392212,-0.196247428655624,3.16128253936768
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,6.18549346923828,-0.0154476864263415,14.0436058044434,1673.93530273438,2.88878059387207,0.012772997841239,1946.03723144531,1.95020616054535,1.0,3.98615908622742,0.0,0.0449863858520985,2693.67822265625,1.02205514907837,10.0,6.13676261901855,2666.55395507812,0.878574252128601,0.0,1.0,0.0,2.48497605323792,5.08907318115234,2458.00244140625,3.20785856246948,0.420848786830902,4.08747339248657,5.42788887023926,0.0,678.0,0.326477825641632,2.3177433013916,0.0,7.53105354309082,0.16666667163372,1.95164883136749,0.262891709804535,5.0,0.0,3.34162521362305,2.37293410301208,0.0,0.0,290.0,0.0555555559694767,0.0,0.0,0.095069095492363,2.37673115730286,57.5637664794922,0.38490018248558,0.0,0.0,3.64608716964722,29.7586860656738,4.33341360092163,65.800422668457,499.049987792969,0.0,47.5173721313477,0.0,55.3243217468262,13.3656196594238,0.0,0.0,0.674894511699677,7.34349346160889,0.0,0.0,0.0,0.0,7.31953859329224,8.69190216064453,0.181655734777451,15.3900003433228,0.5,15.6241292953491,-0.0869998782873154,3.8926100730896
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,4.34911251068115,0.276938706636429,11.9222850799561,1261.48596191406,2.48804807662964,-0.261385858058929,1496.51354980469,1.39613258838654,0.75,2.20415234565735,1.0,0.0714824572205544,2227.17749023438,0.823575437068939,5.0,5.61856079101562,2239.96362304688,0.45406386256218,0.0,2.0,1.0,0.855325043201447,5.48128986358643,1770.99816894531,3.58151912689209,0.0323152802884579,3.3772406578064,7.44410753250122,0.0,382.0,0.233161211013794,2.36492729187012,0.0,9.46625232696533,0.122617043554783,1.37829053401947,0.303125232458115,0.0,1.34275674819946,3.14734530448914,1.97523474693298,2.87443280220032,0.0,179.0,0.0520142391324043,0.0,1.0,0.0994400382041931,1.65964698791504,25.1711368560791,0.530697226524353,0.0,0.0,2.54656839370728,27.1703758239746,2.71830129623413,36.074161529541,601.059997558594,0.0,41.2214813232422,0.0,37.2580032348633,9.42581939697266,0.94494080543518,1.0,0.792617559432983,5.69731140136719,0.0,,0.0,3.0,4.71716976165771,3.96540641784668,0.341001242399216,12.4567470550537,0.428571432828903,6.01872634887695,-0.259424895048141,3.21429538726807
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,9.0,0.0654188469052315,18.7338409423828,1597.27319335938,3.09532594680786,-0.0492792539298534,1850.11791992188,2.11736416816711,0.875,5.51770114898682,1.0,-0.0530009195208549,2330.04858398438,0.959482610225677,12.0,8.62395191192627,2140.37939453125,0.458404421806335,0.0,5.0,0.0,1.68096351623535,7.03526210784912,1986.35803222656,3.77821469306946,0.16666667163372,5.55336618423462,5.5912127494812,0.496193736791611,1945.0,0.193447262048721,3.16624927520752,0.200000002980232,7.23982620239258,1.1257266998291,2.08709526062012,1.37706232070923,0.0,4.95191383361816,5.31624794006348,2.38108277320862,6.24484920501709,0.407229274511337,644.0,0.572006940841675,2.0,0.0,0.598720610141754,2.22246408462524,28.3234062194824,0.282117545604706,1.0,0.0,2.40153884887695,29.6604595184326,2.70212411880493,40.0991134643555,2266.03002929688,0.0,37.6530113220215,0.0,36.9851036071777,15.8600549697876,0.0,2.0,0.636061012744904,9.0121431350708,0.534522473812103,35.5299987792969,0.0,1.0,7.73906850814819,13.4274263381958,0.394652277231216,20.7270412445068,0.466666668653488,16.5227203369141,-0.227085039019585,4.76929140090942
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.67999982833862,0.360863924026489,9.96625518798828,733.778747558594,1.29321253299713,-0.295625060796738,842.078369140625,0.795491576194763,1.0,2.53439998626709,0.0,0.218632310628891,1135.83813476562,0.39181986451149,6.0,4.77128791809082,912.434448242188,0.223214328289032,1.0,0.0,0.0,0.249712124466896,3.78574156761169,655.700012207031,1.70845210552216,0.0,2.86263370513916,2.593590259552,0.096225045621395,314.0,0.020833333954215,1.83369731903076,0.0,3.10000276565552,0.287457466125488,1.34748339653015,0.397697448730469,0.0,0.534522473812103,2.67269611358643,0.826132595539093,0.970983564853668,0.0360843911767006,185.0,0.0855818763375282,1.0,0.0,0.0905647873878479,0.483388423919678,16.6289024353027,0.0833333358168602,0.0,1.0,0.637202382087708,16.99338722229,0.604162633419037,23.626106262207,494.049987792969,0.0,19.491943359375,0.0,15.878604888916,7.6894268989563,0.0,1.0,0.892311334609985,4.22248554229736,0.5,,1.5,0.0,2.85259318351746,3.96540641784668,0.402431428432465,10.5155553817749,0.5,5.61932992935181,-0.397355079650879,1.9336199760437
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,8.39273357391357,0.618896842002869,17.0351696014404,1637.87683105469,2.6632125377655,-0.718420326709747,1873.62878417969,1.45293772220612,1.0,5.5,0.0,0.61362761259079,2577.07470703125,0.72405070066452,6.0,7.44093608856201,2492.36206054688,0.344167679548264,1.0,2.0,0.0,0.887907803058624,6.60300874710083,2231.55932617188,3.82744979858398,0.0323152802884579,4.18325662612915,7.00676155090332,0.0,1268.0,0.148494318127632,2.72118449211121,0.0,8.21118927001953,0.151374712586403,1.4756852388382,0.289266437292099,1.0,0.764521598815918,4.09288930892944,2.38962864875793,2.71335864067078,0.0,446.0,0.0486111119389534,1.0,0.0,0.0942388847470284,1.56691825389862,41.7383232116699,0.367851138114929,0.0,2.0,2.12365484237671,37.339729309082,2.04141855239868,50.3307647705078,1094.10998535156,0.0,57.7764625549316,0.0,56.3707275390625,13.5314903259277,0.94494080543518,2.0,0.603503525257111,7.69405603408813,0.412740916013718,,3.63872194290161,2.0,5.84090280532837,3.96540641784668,0.707091867923737,19.3263893127441,0.5,5.2049355506897,-0.598640203475952,3.91054916381836
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,5.671875,0.0776524692773819,9.6817979812622,577.852966308594,0.875606000423431,-0.00718582887202501,622.098754882812,0.562857329845428,0.800000011920929,3.70370364189148,1.0,-0.00793563667684793,752.699890136719,0.239338234066963,5.0,3.87827062606812,669.858520507812,0.0983586758375168,1.0,2.0,1.0,0.199535593390465,2.6167004108429,463.675109863281,1.42846834659576,0.0,2.04807662963867,1.67441380023956,0.0,274.0,0.0138888889923692,1.20447516441345,0.0,2.04430079460144,0.0833333358168602,0.514425337314606,0.131445854902267,0.0,1.53778803348541,1.31037068367004,0.6910440325737,0.552604734897614,0.0,172.0,0.0277777779847383,1.0,0.0,0.0263114888221025,0.327908039093018,15.3234071731567,0.117851130664349,2.0,0.0,0.329024136066437,14.3283681869507,0.336629718542099,18.434928894043,469.029998779297,0.0,17.6567363739014,0.0,12.9925518035889,7.48732471466064,0.16666667163372,1.0,0.560598909854889,4.19900417327881,0.577350258827209,46.5299987792969,0.0,1.0,2.68279314041138,5.03405094146729,0.326969474554062,11.0769233703613,0.444444447755814,8.10121250152588,-0.202349692583084,1.54028749465942
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,1.0,0.0624099485576153,4.5,198.49528503418,0.0,0.0,189.3271484375,0.0,1.0,,0.0,0.0,190.608612060547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.275510191917419,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,29.6403045654297,0.0,0.0,0.0,0.0,10.4369974136353,0.0,40.1453018188477,4.03999996185303,0.0,0.0,0.0,0.0,4.27964496612549,0.0,0.0,0.616935908794403,1.88982236385345,0.0,0.0,0.0,0.0,2.57142853736877,0.0,0.222923904657364,5.0,0.5,0.0,-0.173871904611588,0.0
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,5.55765581130981,0.24727563560009,12.3449354171753,706.29638671875,0.967251718044281,-0.0835680961608887,784.760131835938,0.630167424678802,1.0,4.42361116409302,0.0,-0.103376008570194,1021.42913818359,0.270296722650528,5.0,4.85074377059937,933.098510742188,0.14745432138443,1.0,1.0,0.0,0.560337424278259,3.08958840370178,731.449401855469,3.39971566200256,0.0134987309575081,2.51276445388794,3.26556587219238,0.0,457.0,0.080435648560524,1.39882230758667,0.0,4.3537712097168,0.0833333358168602,1.07689714431763,0.100592233240604,0.0,1.40537643432617,1.19055080413818,2.283522605896,1.65096366405487,0.0,200.0,0.0277777779847383,0.0,1.0,0.0263114888221025,0.73736035823822,22.0005779266357,0.668714940547943,0.0,1.0,0.559092283248901,18.9083728790283,0.601892173290253,31.0507774353027,489.059997558594,0.0,26.3179130554199,0.0,21.8196353912354,8.7849349975586,0.0,1.0,0.76752495765686,4.42716836929321,0.0,35.8300018310547,0.0,0.0,3.35431790351868,3.53277564048767,0.468754917383194,14.0625,0.5,5.77497339248657,-0.378765612840652,1.80258059501648
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,7.40816307067871,0.2088283598423,10.1568546295166,790.868957519531,3.89250564575195,-0.118126168847084,822.57568359375,2.96262621879578,1.0,6.12244892120361,0.0,-0.00190092669799924,928.455749511719,1.43813097476959,0.0,3.12132024765015,893.053466796875,0.740656554698944,0.0,6.0,2.0,1.09599328041077,2.18566012382507,784.805786132812,1.43566012382507,0.16778901219368,1.45710682868958,2.17049503326416,0.0,276.0,0.0,0.592830061912537,0.0,2.00888347625732,0.0,0.301776707172394,0.0,0.0,4.15736055374146,0.0,0.926776707172394,0.0,0.0,138.0,0.0,1.0,0.0,0.0,1.8405876159668,32.4548568725586,0.0,5.0,0.0,2.75828766822815,32.3120613098145,2.76215481758118,39.5359992980957,805.049987792969,2.0,30.4156894683838,1.0,25.4972801208496,10.4726762771606,0.0,0.0,0.661527037620544,7.33403301239014,0.5,86.7099990844727,0.0,1.0,6.33054780960083,2.89720273017883,0.286580353975296,13.0,0.5,0.0,-0.242748066782951,5.16705656051636
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,4.83555555343628,0.274719446897507,12.7507123947144,981.357421875,2.42321848869324,-0.10408503562212,1186.80590820312,1.42742276191711,1.0,2.40000009536743,0.0,0.0108337011188269,1728.79443359375,0.812174081802368,5.0,6.66306924819946,1542.90002441406,0.47149869799614,0.0,2.0,0.0,0.55030745267868,6.06377601623535,1354.5654296875,3.24401473999023,0.0119047621265054,4.66369438171387,5.9260950088501,0.201184466481209,555.0,0.104725830256939,3.0883526802063,0.5,8.07156562805176,0.493120849132538,2.16496467590332,0.789246201515198,0.0,0.0,5.67623996734619,1.94868838787079,0.0,0.10416666418314,246.0,0.145582914352417,2.0,0.0,0.162817075848579,1.15677285194397,23.2730026245117,0.247193872928619,2.0,0.0,1.69709599018097,22.9904937744141,1.81945860385895,38.5317687988281,594.059997558594,0.0,31.6523418426514,0.0,31.0123291015625,9.32060432434082,0.0,0.0,0.868324398994446,5.5963716506958,0.0,,0.0,0.0,4.34232664108276,4.87876176834106,0.61980938911438,13.0050001144409,0.5,12.2839937210083,-0.47565495967865,3.23851728439331
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,4.0,0.349547892808914,8.19867038726807,367.042053222656,1.02398812770844,-0.282145082950592,374.647430419922,0.354670852422714,0.666666686534882,3.70247936248779,1.0,0.11801590025425,444.134765625,0.0,0.0,2.608154296875,382.892211914062,0.0,1.0,1.0,0.0,0.587174296379089,1.5242737531662,268.755554199219,1.94841480255127,0.0612678863108158,0.577350258827209,2.64946508407593,0.0,122.0,0.0,0.0,0.0,1.86913502216339,0.0,0.0,0.0,0.0,0.0,0.0,1.33502495288849,1.19055080413818,0.0,70.0,0.0,1.0,0.0,0.0,1.01645171642303,24.4615612030029,0.0,0.0,1.0,1.08075726032257,24.2630100250244,0.594219148159027,26.8959255218506,271.059997558594,1.0,20.346492767334,1.0,15.4393062591553,7.10682487487793,0.25,1.0,0.678141891956329,4.25034856796265,0.70710676908493,94.0,0.0,1.0,3.18897604942322,0.0,0.417277187108994,10.0,0.400000005960464,0.0,-0.369916975498199,2.13226652145386
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,8.13148307800293,0.0776693597435951,18.0685501098633,1216.50219726562,2.01516962051392,0.0330509319901466,1424.49877929688,1.30798602104187,1.0,5.25,1.0,-0.3865966796875,1982.07556152344,0.613401293754578,10.0,7.9840874671936,2007.41613769531,0.331163734197617,1.0,1.0,0.0,0.727733850479126,6.15186405181885,1684.88427734375,5.11621618270874,0.0134987309575081,5.14406204223633,6.55718564987183,0.0,1421.0,0.116858467459679,3.12564563751221,0.0,9.29257202148438,0.136082768440247,2.19868588447571,0.276854544878006,1.0,0.0,6.48384094238281,3.05568814277649,0.0,0.0,465.0,0.0481125228106976,1.0,0.0,0.0817336365580559,1.24337410926819,40.4512176513672,0.878584921360016,0.0,0.0,1.37565720081329,31.2985782623291,1.51420867443085,51.6930084228516,472.100006103516,0.0,52.8098297119141,0.0,49.9362373352051,12.2593088150024,1.62865054607391,1.0,0.83555680513382,6.53469562530518,0.730296730995178,80.6699981689453,0.0,3.0,4.89344024658203,4.52188587188721,0.671149611473083,20.3136005401611,0.5,14.4383792877197,-0.316678464412689,3.17750811576843
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,5.36507940292358,0.199997544288635,10.6733617782593,846.215026855469,1.42868208885193,-0.0879223123192787,968.264526367188,0.969816863536835,1.0,2.76543211936951,0.0,0.00060497474623844,1294.69812011719,0.464180260896683,8.0,5.12524175643921,1243.97448730469,0.250395506620407,1.0,0.0,0.0,0.255252510309219,4.04780149459839,913.325561523438,1.81439781188965,0.0,3.36411070823669,2.83498930931091,0.0,362.0,0.0410666055977345,2.09264492988586,0.0,3.97108125686646,0.151374712586403,1.38631558418274,0.251375645399094,,1.07576775550842,3.14734530448914,0.75809121131897,1.01626551151276,0.0,194.0,0.0518340393900871,1.0,0.0,0.0675251036882401,0.570337891578674,16.9089260101318,0.136082768440247,0.0,1.0,0.765579283237457,17.3286457061768,0.857429087162018,23.5455856323242,519.030029296875,,23.1587371826172,,18.9928302764893,8.3441276550293,0.0,1.0,0.699252307415009,4.62404251098633,0.5,41.8199996948242,0.0,0.0,3.08552765846252,8.73702907562256,0.27905410528183,11.484375,0.5,11.1401453018188,-0.258491635322571,2.14216327667236
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.34375,-0.0041178073734045,5.11288404464722,338.915740966797,0.560145676136017,-0.000310150673612952,351.276214599609,0.31843826174736,0.333333343267441,1.5,0.0,-1.23409672596608e-05,386.591156005859,0.0727392956614494,6.0,1.89384686946869,229.686569213867,0.0,,0.0,0.0,0.188982233405113,1.30671286582947,38.188850402832,0.40824830532074,0.0,0.901047587394714,0.433012694120407,0.0,42.0,0.0,0.20412415266037,0.0,0.40824830532074,0.102062076330185,0.0,0.102062076330185,,0.0,0.0,0.288675129413605,0.0,0.0,45.0,0.0320750139653683,,,0.0363696478307247,0.218217894434929,14.7127532958984,0.0,0.0,,0.188982233405113,8.95173740386963,0.145478591322899,11.9034748077393,102.01000213623,,8.90347480773926,,2.95173740386963,4.5206446647644,0.0,0.0,0.436286270618439,2.4776303768158,0.0,0.0,0.0,,1.73200392723083,6.08364343643188,0.0253398139029741,5.14285707473755,0.25,3.04182171821594,-0.00822960771620274,0.985086858272552
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,7.35626983642578,-0.0112868472933769,19.3969764709473,2401.64306640625,8.7630443572998,-0.00525162275880575,2983.21728515625,7.03657674789429,1.0,3.33615493774414,1.0,-0.000274349440587685,4688.267578125,5.27171230316162,0.0,10.8875417709351,5092.56982421875,4.11148309707642,2.0,3.0,12.0,2.44885730743408,9.24518871307373,4363.2294921875,6.93012809753418,0.235702261328697,7.76904773712158,11.8592329025269,0.0833333358168602,1772.0,1.02234101295471,5.68195104598999,0.0,17.4724674224854,0.393634557723999,4.49253940582275,0.976046919822693,0.0,7.54717350006104,7.27739477157593,2.95213150978088,6.02293872833252,0.0833333358168602,603.0,0.393634557723999,0.0,0.0,0.94347369670868,6.48212814331055,29.3234062194824,1.02234101295471,11.0,0.0,11.4271841049194,30.9962768554688,16.3264007568359,49.1028366088867,4198.02978515625,0.0,54.328369140625,0.0,49.328369140625,17.6223011016846,0.409913837909698,1.0,0.866847097873688,11.6528759002686,0.0,57.5299987792969,0.0,1.0,11.2231683731079,13.497633934021,0.267301738262177,20.2800006866455,0.5,25.3226547241211,-0.116824418306351,10.211859703064
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,10.6837606430054,0.0666452944278717,19.2254047393799,1679.76818847656,2.99605178833008,0.138980746269226,1934.95239257812,1.93850481510162,0.875,5.75778532028198,0.0,-0.152998298406601,2607.95239257812,1.08461558818817,11.0,9.618745803833,2534.701171875,0.601916432380676,0.0,3.0,1.0,0.675431251525879,7.59929370880127,2282.53393554688,3.73083829879761,0.0,5.8189582824707,5.7233247756958,0.117851130664349,2067.0,0.0734880417585373,3.78682804107666,0.669432938098907,7.30600070953369,0.318041384220123,2.50060105323792,0.441747069358826,1.0,2.77119731903076,3.24218940734863,1.50066709518433,2.05043816566467,0.0645497217774391,665.0,0.114182732999325,3.0,2.0,0.145061954855919,1.32937717437744,38.8905944824219,0.303155303001404,3.0,0.0,1.67420542240143,34.6886711120605,1.77848434448242,48.3285636901855,1899.07995605469,0.0,50.1582832336426,0.0,45.8195114135742,15.9787864685059,0.0,1.0,0.855323314666748,8.90849208831787,0.908560276031494,,0.0,1.0,6.35760688781738,12.3567848205566,0.705131709575653,21.7027339935303,0.466666668653488,16.3070964813232,-0.448169529438019,4.47845315933228
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,3.80622839927673,0.00805314723402262,9.99156379699707,528.940979003906,1.21872746944427,-0.225631818175316,579.542602539062,0.538121998310089,0.666666686534882,2.77777767181396,0.0,0.352173954248428,764.9052734375,0.0,0.0,3.95977830886841,659.521057128906,0.0,1.0,2.0,0.0,2.16845107078552,1.90775752067566,464.619964599609,4.10631465911865,0.447214275598526,0.61237245798111,5.50168991088867,0.0,185.0,0.377528458833694,0.0,0.5,5.88670253753662,0.0,0.0,0.0,3.0,0.0,0.0,2.31294894218445,0.666666686534882,0.0,86.0,0.0,2.0,0.0,0.0,2.17930173873901,43.8865509033203,0.709305644035339,0.0,0.0,2.579829454422,26.7360820770264,2.66908669471741,56.8170166015625,229.080001831055,0.0,51.2801818847656,1.0,41.0520553588867,8.82214546203613,0.333333343267441,0.0,0.530198156833649,4.27369785308838,1.63299322128296,65.5699996948242,0.0,1.0,4.76484298706055,0.0,0.704494714736938,12.0,0.400000005960464,0.0,-0.361801147460938,2.31156826019287
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,8.58501815795898,0.566846787929535,15.2422761917114,1243.20520019531,2.01892852783203,-0.520853102207184,1436.88830566406,1.29169356822968,0.833333313465118,4.48753452301025,0.0,0.440394252538681,1978.05712890625,0.744679570198059,6.0,6.93421602249146,1958.98767089844,0.439144015312195,2.0,2.0,2.0,0.34454944729805,5.66351318359375,1813.93151855469,2.64256739616394,0.0,4.46563529968262,4.56873512268066,0.078567422926426,944.0,0.0646115019917488,3.27417540550232,0.0,6.4831428527832,0.295360922813416,2.29967975616455,0.509192645549774,0.0,2.31448364257812,4.17979383468628,1.10490465164185,1.78482556343079,0.0322748608887196,360.0,0.095616765320301,1.0,1.0,0.12275443226099,0.781716525554657,24.7633590698242,0.247525274753571,3.0,2.0,1.13643515110016,24.8240356445312,1.28214597702026,34.2592124938965,1344.06994628906,0.0,34.4853324890137,0.0,36.3665313720703,12.1523876190186,0.16666667163372,2.0,0.782184898853302,6.85977077484131,0.577350258827209,,0.94494080543518,0.0,4.55622959136963,5.97891187667847,0.563475012779236,17.3553714752197,0.454545468091965,9.36579990386963,-0.564393401145935,3.08841872215271
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,8.90909099578857,-0.0224957801401615,17.7840919494629,1184.12048339844,2.28157877922058,0.163731664419174,1376.68359375,1.5752956867218,0.800000011920929,5.5,0.0,-0.0129569862037897,1908.01538085938,0.927684962749481,5.0,6.90275955200195,2167.85717773438,0.411104530096054,0.0,5.0,1.0,0.588813781738281,5.49538612365723,2153.13745117188,4.56718683242798,0.0134987309575081,4.86656904220581,6.19432258605957,0.0,1082.0,0.114049226045609,3.78215932846069,0.0,9.86476612091064,0.0555555559694767,2.03072142601013,0.124002821743488,1.0,1.78549027442932,3.53277564048767,2.72697305679321,0.777652323246002,0.0,309.0,0.020833333954215,0.0,1.0,0.0383675172924995,1.13761103153229,39.3967247009277,0.851455628871918,4.0,0.0,1.60648703575134,29.7418823242188,2.05003142356873,45.4100112915039,790.109985351562,0.0,47.4729919433594,0.0,56.1204414367676,12.7255487442017,1.44224953651428,0.0,0.818180620670319,7.01411056518555,0.0,71.5199966430664,0.0,4.0,4.92907810211182,4.84461307525635,0.516446053981781,21.043478012085,0.444444447755814,8.86262512207031,-0.220529720187187,3.12361669540405
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.93877553939819,-0.00169519090559334,7.72361469268799,575.280090332031,0.982852399349213,0.000671955232974142,632.276123046875,0.630813658237457,0.666666686534882,1.75,0.0,0.0014538960531354,832.702697753906,0.205973982810974,3.0,3.42994904518127,699.80517578125,0.0328614637255669,0.0,3.0,0.0,0.516346037387848,2.10210156440735,288.913543701172,2.15380668640137,0.0,1.57683420181274,2.17273211479187,0.0,111.0,0.131445854902267,0.601579308509827,0.0,3.37359476089478,0.0555555559694767,0.111111111938953,0.222222223877907,0.0,2.44948983192444,3.30192732810974,0.942809045314789,5.42161178588867,0.0,80.0,0.020833333954215,0.0,0.0,0.0745281279087067,1.01162731647491,10.3599882125854,0.333333343267441,0.0,0.0,0.882540822029114,10.1661853790283,1.17420744895935,14.3323707580566,439.010009765625,0.0,13.498556137085,0.0,6.33237028121948,6.73205089569092,0.0,0.0,0.509430050849915,3.44337558746338,0.0,26.0200004577637,0.0,0.0,2.79305505752563,0.333333343267441,0.0189050417393446,8.10000038146973,0.400000005960464,5.65685415267944,-0.00777870789170265,1.88237142562866
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,1.0,0.0760045647621155,4.5,117.402870178223,0.0,0.0,110.674240112305,0.0,1.0,,0.0,0.0,113.677749633789,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.647939085960388,0.0,0.0,0.0,0.0918367356061935,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,23.4295959472656,0.0,0.0,0.0,0.0,9.06704521179199,0.0,29.8908538818359,4.03999996185303,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.0,0.603134989738464,1.51185786724091,0.0,0.0,0.0,0.0,1.57142853736877,0.0,0.274052321910858,5.0,0.5,0.0,-0.213030725717545,0.0
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,7.2664361000061,0.104362353682518,15.5791397094727,1720.2841796875,2.80778479576111,-0.178412735462189,2049.92797851562,1.93493592739105,0.800000011920929,3.44047069549561,2.0,0.157623410224915,2945.77465820312,1.02913534641266,10.0,8.29075717926025,3230.16455078125,0.573522448539734,1.0,0.0,0.0,0.821686208248138,6.78583812713623,2997.294921875,4.19486522674561,0.0279508493840694,5.46850252151489,7.2463264465332,0.0,942.0,0.213764876127243,3.35092282295227,0.0,10.7125568389893,0.268728733062744,2.2491466999054,0.301031023263931,2.0,0.0,3.5395290851593,1.52712869644165,0.0,0.0,333.0,0.0748005658388138,0.0,0.0,0.100394360721111,1.76092565059662,38.9199523925781,0.688258171081543,0.0,0.0,2.47250819206238,28.9003086090088,3.08598327636719,43.4955825805664,834.049987792969,0.0,50.4159812927246,0.0,51.8389778137207,12.960280418396,0.0,0.0,0.672070026397705,7.36636352539062,0.0,,0.5,0.0,5.66793870925903,14.0052347183228,0.293274015188217,16.84375,0.444444447755814,18.0313930511475,-0.160541728138924,4.08555698394775
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,4.7039999961853,-0.0664209350943565,11.7591485977173,996.79443359375,1.79151511192322,-0.0134287076070905,1148.994140625,1.13378620147705,1.0,2.6514048576355,1.0,0.0121469367295504,1594.14123535156,0.570277631282806,5.0,5.99384927749634,1359.8828125,0.344573110342026,0.0,4.0,0.0,1.33302557468414,4.12720775604248,913.11376953125,3.78752446174622,0.176776692271233,3.02738237380981,4.76312971115112,0.0833333358168602,436.0,0.190184742212296,1.78807926177979,0.0,5.45409536361694,0.392258912324905,1.10520613193512,0.603056311607361,1.0,2.32680511474609,1.31037068367004,1.78617906570435,1.53261888027191,0.0322748608887196,214.0,0.128325432538986,1.0,1.0,0.176137447357178,1.69994032382965,25.6216793060303,0.603553414344788,2.0,0.0,1.79290997982025,20.5017585754395,1.7035984992981,31.2838649749756,721.039978027344,0.0,32.6190643310547,0.0,19.72265625,10.1212186813354,0.0,1.0,0.647404074668884,5.56661176681519,0.333333343267441,,0.0,1.0,4.99769687652588,5.51854038238525,0.305003017187119,12.4567470550537,0.5,7.22055578231812,-0.0886966586112976,3.02722191810608
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,6.51878690719604,-0.124323338270187,18.1624069213867,1899.03576660156,4.78015518188477,-0.154291987419128,2385.31518554688,3.37702131271362,1.0,2.9512140750885,1.0,0.286051571369171,3531.7734375,2.20120310783386,6.0,10.5243587493896,3513.37939453125,1.32801043987274,1.0,3.0,6.0,1.22196161746979,9.19651889801025,3237.10498046875,5.76719188690186,0.0,7.54474592208862,9.28699684143066,0.19245009124279,1537.0,0.324476182460785,5.85086727142334,0.0,13.8408708572388,0.747084856033325,4.29583835601807,1.42468857765198,0.0,1.49277532100677,13.5745048522949,2.31368446350098,1.60201346874237,0.149071201682091,534.0,0.483115047216415,0.0,3.0,0.755220532417297,2.77030611038208,30.9054145812988,0.810043215751648,5.0,0.0,3.90453624725342,33.0737266540527,4.88445854187012,49.426815032959,2054.07006835938,0.0,52.0220603942871,0.0,52.8895721435547,14.6900577545166,0.94494080543518,2.0,0.806601583957672,9.27833366394043,0.0,,0.0,2.0,8.09466457366943,6.56171941757202,0.658609807491302,18.0555553436279,0.5,23.052490234375,-0.23750464618206,6.15674209594727
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,6.18549346923828,-0.0586581453680992,13.2422761917114,1412.80847167969,2.5759642124176,0.0335275791585445,1666.41394042969,1.72290027141571,1.0,2.88000011444092,0.0,0.00127324962522835,2350.83618164062,0.924260079860687,12.0,7.23502588272095,2253.35498046875,0.5450399518013,0.0,0.0,1.0,0.534113764762878,5.8915319442749,1887.90637207031,2.97240233421326,0.0,4.67290782928467,4.86047220230103,0.078567422926426,688.0,0.166297644376755,2.86039996147156,0.0,6.7983341217041,0.451980829238892,2.04972124099731,0.532351434230804,0.0,4.42956924438477,2.94168281555176,0.990399062633514,2.74635624885559,0.0333333350718021,314.0,0.164150029420853,0.0,2.0,0.181379377841949,1.39080572128296,19.7199764251709,0.40432870388031,0.0,0.0,1.92098355293274,22.0247287750244,2.28311467170715,30.3294811248779,1179.02001953125,0.0,29.9971122741699,0.0,26.3294811248779,11.3226308822632,0.0,1.0,0.861065924167633,6.55828380584717,0.0,,0.0,0.0,4.87072896957397,14.4383573532104,0.121351160109043,13.9591836929321,0.5,14.3306255340576,-0.0363325290381908,3.7508020401001
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,5.91499996185303,0.0160555709153414,11.4222850799561,671.811584472656,1.00013327598572,0.0289557874202728,746.199829101562,0.605089843273163,0.800000011920929,3.5,1.0,-0.219823092222214,965.649047851562,0.284876465797424,5.0,4.96196317672729,932.915832519531,0.115623779594898,3.0,2.0,1.0,0.310001134872437,3.26786708831787,672.465637207031,2.64976906776428,0.0,2.48081135749817,3.2784628868103,0.0,384.0,0.0427564010024071,1.48509001731873,0.0,4.57675981521606,0.0555555559694767,0.747427940368652,0.198741674423218,0.0,1.3731781244278,5.08567523956299,1.06622350215912,0.831968307495117,0.0,202.0,0.020833333954215,1.0,0.0,0.0383675172924995,0.530334234237671,18.8723449707031,0.3900166451931,2.0,0.0,0.55855268239975,16.9925518035889,0.594223082065582,23.7632961273193,519.049987792969,0.0,26.5340423583984,0.0,20.0953884124756,8.22705173492432,1.43247032165527,1.0,0.807293593883514,4.47955131530762,0.961124539375305,86.9899978637695,0.0,1.0,2.99902367591858,1.96925938129425,0.463748753070831,13.0666666030884,0.444444447755814,7.43653535842896,-0.204763993620872,1.74266445636749
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.07438039779663,0.346277505159378,12.1817979812622,693.707824707031,1.84313929080963,-0.249108284711838,775.851684570312,1.06243455410004,0.800000011920929,4.07679986953735,0.0,0.012201658450067,1011.31475830078,0.536446928977966,6.0,5.32280158996582,941.282531738281,0.349500179290771,0.0,0.0,0.0,1.09271574020386,3.29462146759033,714.598388671875,3.17546796798706,0.111803397536278,2.34263110160828,3.61139726638794,0.0,473.0,0.0124225998297334,1.48297488689423,1.5,3.32441973686218,0.0833333358168602,0.919575989246368,0.107038088142872,0.0,1.46059346199036,0.333333343267441,1.63090085983276,0.755928933620453,0.0,220.0,0.0277777779847383,3.0,0.0,0.0237628296017647,1.95733618736267,32.0105018615723,0.16666667163372,0.0,0.0,1.89544641971588,31.4600963592529,1.34018862247467,39.1643333435059,436.079986572266,0.0,34.4845085144043,1.0,26.6522636413574,10.3642416000366,0.5,0.0,0.906171441078186,6.71707820892334,0.825481832027435,103.730003356934,0.0,2.0,5.80359888076782,3.30192732810974,0.471293717622757,14.0625,0.444444447755814,5.65685415267944,-0.375673890113831,4.15885210037231
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,9.27392292022705,0.020424934104085,18.6125202178955,1248.28393554688,1.97649586200714,0.105499461293221,1423.228515625,1.22076666355133,0.875,6.28231477737427,3.0,-0.0931133553385735,1912.31396484375,0.569334506988525,8.0,8.49458789825439,1889.39428710938,0.319513887166977,0.0,2.0,1.0,0.728827059268951,5.88709020614624,1575.09545898438,4.80073833465576,0.0134987309575081,4.77489423751831,5.57482481002808,0.0,1770.0,0.0852368548512459,3.01083278656006,0.608220219612122,7.23939561843872,0.151374712586403,2.14702105522156,0.268025726079941,1.0,1.75902152061462,5.04042720794678,2.7923846244812,2.70717000961304,0.0,592.0,0.0464116781949997,3.0,0.0,0.0607335232198238,1.1477210521698,40.6767501831055,0.717530488967896,0.0,0.0,1.19445610046387,32.3541069030762,1.2579607963562,51.8040962219238,921.090026855469,0.0,52.85302734375,0.0,43.4594535827637,13.8894453048706,0.0,1.0,0.903247237205505,7.33368825912476,0.825481832027435,,0.0,1.0,5.27263355255127,4.55375957489014,0.934381783008575,21.3017749786377,0.466666668653488,12.6744508743286,-0.534161746501923,3.28975582122803
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,6.43787002563477,0.249956741929054,14.0330152511597,1331.99060058594,2.35550689697266,-0.36782830953598,1573.21215820312,1.4594361782074,0.800000011920929,2.96296286582947,2.0,-0.00243185204453766,2261.37133789062,0.593032777309418,4.0,6.68921136856079,2515.92846679688,0.230856388807297,0.0,0.0,0.0,0.775280058383942,4.97691059112549,2003.64831542969,4.19927072525024,0.0,3.45744776725769,7.08951711654663,0.0,555.0,0.323284298181534,1.65980064868927,0.142857149243355,10.8117322921753,0.0370370373129845,0.983907520771027,0.190914839506149,4.0,0.0,14.2036352157593,1.46342706680298,3.79042077064514,0.0,228.0,0.015625,2.0,0.0,0.0864933356642723,2.17047929763794,51.9488906860352,0.635957181453705,0.0,0.0,3.04640102386475,27.7995014190674,4.23468828201294,44.4912033081055,270.079986572266,0.0,75.1672744750977,0.0,89.1520309448242,12.1685667037964,0.142857149243355,2.0,0.887545466423035,5.90078020095825,1.06904494762421,52.5999984741211,0.0,2.0,4.50094985961914,0.0,0.691639840602875,16.0555553436279,0.444444447755814,0.0,-0.367120206356049,3.74773645401001
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,4.13265323638916,-0.0663744285702705,8.26758480072021,525.560852050781,0.832553684711456,0.0383387245237827,572.273376464844,0.497930467128754,0.75,2.5,0.0,0.0194758679717779,705.799255371094,0.210006877779961,5.0,3.509202003479,605.302551269531,0.0772735103964806,2.0,1.0,1.0,0.262047737836838,2.18823194503784,343.897613525391,1.49750399589539,0.0,1.62847018241882,1.6887115240097,0.0,160.0,0.0304290316998959,0.95981514453888,0.0,1.85322630405426,0.0833333358168602,0.396574229001999,0.131445854902267,0.0,0.0,1.31037068367004,0.6910440325737,0.0,0.0,113.0,0.0277777779847383,0.0,0.0,0.0284601077437401,0.466365814208984,12.9089260101318,0.117851130664349,1.0,0.0,0.444766581058502,11.8303689956665,0.391290724277496,15.494553565979,374.029998779297,0.0,15.0480194091797,0.0,9.32864665985107,6.06563568115234,0.16666667163372,0.0,0.902299582958221,3.40834450721741,0.0,66.4800033569336,0.0,0.0,2.3430323600769,4.25141477584839,0.177816107869148,9.09090900421143,0.428571432828903,8.42163562774658,-0.0483549349009991,1.50112199783325
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,5.76000022888184,-0.0858616009354591,11.5017890930176,991.711364746094,1.72765398025513,0.0801350101828575,1143.8251953125,1.16826987266541,0.800000011920929,3.26326751708984,0.0,-0.00727491872385144,1430.64184570312,0.582435548305511,10.0,5.5771541595459,1411.93298339844,0.350567132234573,0.0,2.0,1.0,0.332278817892075,4.51613330841064,1191.47009277344,1.52501964569092,0.0,3.6579647064209,2.49691033363342,0.0,533.0,0.0410666055977345,2.20410180091858,0.333333343267441,3.47511506080627,0.268728733062744,1.59567737579346,0.273001730442047,0.0,0.0,2.70160007476807,0.673540234565735,0.0,0.0,264.0,0.0839090570807457,2.0,0.0,0.067183643579483,0.569417059421539,18.5489387512207,0.136082768440247,2.0,0.0,0.771231472492218,20.3283672332764,0.882834792137146,23.3283672332764,817.02001953125,0.0,24.1028366088867,0.0,21.3283672332764,9.50421237945557,0.0,0.0,0.593897759914398,5.82170724868774,0.0,,0.0,0.0,4.12853097915649,15.2205934524536,0.332214176654816,12.055401802063,0.444444447755814,15.0520544052124,-0.145065814256668,2.63228487968445
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,3.59999990463257,-0.00794222764670849,8.43072128295898,491.833587646484,0.74143785238266,-0.027372021228075,544.82275390625,0.479971617460251,1.0,2.21453285217285,0.0,-0.0208770800381899,703.052307128906,0.19537553191185,5.0,3.58154726028442,592.896484375,0.0402412042021751,0.0,1.0,0.0,0.33947429060936,2.19468545913696,282.961791992188,2.12630128860474,0.0,1.74405467510223,2.02068448066711,0.0,152.0,0.0605351217091084,0.978095650672913,0.0,2.72215032577515,0.0680413842201233,0.336287319660187,0.175366476178169,0.0,1.14471423625946,1.65096366405487,0.971404492855072,1.5,0.0,99.0,0.0240562614053488,0.0,0.0,0.0487034358084202,0.607304692268372,13.2689142227173,0.333333343267441,0.0,0.0,0.487679213285446,12.439302444458,0.521502315998077,17.1033935546875,251.039993286133,0.0,16.159294128418,0.0,10.0207262039185,6.07311105728149,0.5,0.0,0.546959459781647,3.11546421051025,0.0,60.1599998474121,0.0,2.0,2.29800081253052,1.65096366405487,0.0742227435112,9.09090900421143,0.5,5.85380077362061,-0.00237060966901481,1.47363948822021
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,7.51300716400146,0.441799938678741,15.4578189849854,1462.62158203125,6.14553833007812,-0.365675359964371,1690.9580078125,3.69557547569275,0.833333313465118,4.26035499572754,0.0,0.293337136507034,2323.966796875,2.51648759841919,6.0,7.04712724685669,2239.22631835938,1.58754360675812,0.0,4.0,0.0,2.61967253684998,6.02696800231934,1893.27038574219,3.61860227584839,0.335410207509995,4.14009380340576,5.91107654571533,0.078567422926426,959.0,0.0512124449014664,3.02871799468994,0.721124768257141,6.66923236846924,0.313275456428528,1.9922411441803,0.550597846508026,1.0,2.38558793067932,2.80396580696106,1.88998627662659,1.01104032993317,0.0228217728435993,366.0,0.0758629590272903,3.0,1.0,0.125403538346291,4.10390710830688,50.0765380859375,0.219821989536285,3.0,0.0,5.87103366851807,44.4209365844727,5.09421539306641,62.4234161376953,949.090026855469,1.0,55.4103469848633,1.0,56.2199554443359,14.8586015701294,0.0,1.0,0.803568422794342,10.9201641082764,0.721124768257141,,0.0,1.0,10.6649732589722,3.45315456390381,0.636767864227295,17.3553714752197,0.454545468091965,7.79088926315308,-0.528520226478577,8.13221454620361
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,4.13265323638916,0.0962759256362915,8.26758480072021,464.519683837891,0.715364038944244,-0.022533169016242,506.556884765625,0.431162893772125,0.75,2.5,1.0,-0.00159477663692087,627.177734375,0.156356409192085,5.0,3.509202003479,531.515747070312,0.0575368292629719,1.0,0.0,0.0,0.199535593390465,2.18823194503784,294.945861816406,1.49750399589539,0.0,1.62847018241882,1.6887115240097,0.0,160.0,0.0138888889923692,0.95981514453888,0.0,1.85322630405426,0.0833333358168602,0.396574229001999,0.131445854902267,0.0,0.894427180290222,1.31037068367004,0.6910440325737,0.908560276031494,0.0,113.0,0.0277777779847383,1.0,0.0,0.0263114888221025,0.340111911296844,13.3234071731567,0.117851130664349,0.0,0.0,0.332247048616409,12.3283681869507,0.298439592123032,16.1028366088867,251.029998779297,0.0,15.3246440887451,0.0,9.66045951843262,6.07311105728149,0.16666667163372,1.0,0.910967469215393,3.1114706993103,0.577350258827209,46.5299987792969,0.0,1.0,2.03845572471619,3.30192732810974,0.335326611995697,9.09090900421143,0.428571432828903,7.06555128097534,-0.215966641902924,1.28840231895447
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,9.33333301544189,0.287029683589935,16.75071144104,1243.42431640625,4.45813608169556,-0.253193527460098,1390.78112792969,1.91632831096649,1.0,6.97887992858887,1.0,0.173102453351021,1835.68225097656,1.23023462295532,5.0,6.0515513420105,1875.07995605469,0.597000598907471,0.0,6.0,2.0,1.75362348556519,5.66686630249023,1948.64868164062,3.07492995262146,0.136930644512177,3.40310454368591,5.92168998718262,0.0,1066.0,0.0290384758263826,2.4150538444519,0.825481832027435,6.69739866256714,0.0833333358168602,1.39842414855957,0.107038088142872,0.0,4.10280513763428,3.41702961921692,2.28172492980957,5.73078727722168,0.0,336.0,0.0277777779847383,3.0,0.0,0.0252291187644005,2.24464058876038,37.2360305786133,0.164266422390938,1.0,0.0,4.13768196105957,36.5895004272461,3.68111062049866,47.2756652832031,1654.06994628906,0.0,47.2210273742676,1.0,54.7822265625,15.370587348938,0.0,1.0,0.650916397571564,9.9287166595459,0.825481832027435,98.6900024414062,0.0,1.0,8.37661075592041,3.81983685493469,0.571277439594269,20.0454540252686,0.5,7.22433853149414,-0.418965280056,5.10747289657593
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.25,0.569532632827759,13.1627721786499,904.244812011719,1.06164133548737,-0.482667744159698,1007.97808837891,0.74420577287674,1.0,4.0,1.0,0.33500662446022,1356.84362792969,0.418345719575882,1.0,5.67658662796021,1355.66052246094,0.165921494364738,0.0,2.0,0.0,0.811649680137634,3.46146535873413,1087.04895019531,3.73761868476868,0.0,2.94857883453369,3.65201091766357,0.0,518.0,0.160712629556656,1.95408260822296,0.0,5.61052131652832,0.0555555559694767,1.06658256053925,0.182469829916954,0.0,0.0,4.61053943634033,1.66385459899902,8.7578649520874,0.0,209.0,0.0125000001862645,1.0,2.0,0.0356932729482651,1.23545789718628,19.9888896942139,0.63467675447464,0.0,0.0,0.925720572471619,19.6581287384033,1.13728260993958,28.3454780578613,953.059997558594,0.0,29.6509590148926,0.0,23.3493118286133,11.1053504943848,0.0,1.0,0.815820693969727,5.2428674697876,0.5,,0.5,1.0,4.19599342346191,0.0,0.538541257381439,15.0588235855103,0.5,0.0,-0.533352255821228,2.28188681602478
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,18.5599994659424,-0.271552234888077,22.0288867950439,1491.71130371094,3.95050001144409,0.193350970745087,1560.8828125,2.46282744407654,1.0,13.9171600341797,1.0,-0.0558077432215214,1762.59350585938,1.52827513217926,0.0,8.67444324493408,1634.27465820312,0.962372779846191,3.0,3.0,20.0,0.434377789497375,5.97578382492065,1468.12524414062,2.53502583503723,0.0,3.97343325614929,3.32755064964294,0.096225045621395,3915.0,0.0723477751016617,2.51323699951172,0.25,3.77308320999146,0.248005643486977,1.58533012866974,0.302175432443619,0.0,2.33638644218445,4.32963848114014,1.08861255645752,0.244005858898163,0.0555555559694767,1119.0,0.0817654132843018,2.0,0.0,0.0768247172236443,0.792209148406982,34.6468124389648,0.310875236988068,18.0,0.0,0.89466255903244,32.6567344665527,0.784355700016022,39.7595710754395,4906.06005859375,0.0,40.8611717224121,0.0,34.5377655029297,19.1037082672119,1.18558597564697,1.0,0.935328483581543,12.3730545043945,2.21305155754089,,0.0,1.0,8.80599689483643,28.676248550415,0.743053436279297,28.033332824707,0.5,9.97117710113525,-0.245461076498032,5.9690318107605
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.93877553939819,-0.0305178519338369,7.72361469268799,393.573913574219,0.65975022315979,0.0779091194272041,440.985931396484,0.252809941768646,0.666666686534882,1.55017304420471,3.0,-0.0146015724167228,589.127807617188,0.0864295363426208,0.0,3.38456106185913,414.143920898438,0.0105409258976579,0.0,1.0,0.0,0.306806236505508,2.34356737136841,175.712432861328,2.12537145614624,0.0,1.16404354572296,2.80400538444519,0.096225045621395,112.0,0.0884900167584419,0.566452920436859,0.0,2.82290863990784,0.248005643486977,0.111111111938953,0.318447262048721,0.0,0.666666686534882,0.5,0.897568464279175,2.14913988113403,0.0288675129413605,75.0,0.0706449747085571,0.0,0.0,0.0652283281087875,0.681834280490875,12.6289024353027,0.350732952356339,0.0,0.0,0.65086829662323,12.1040439605713,0.472391486167908,16.9895553588867,234.050003051758,0.0,14.62965965271,0.0,9.60148525238037,5.73548746109009,0.5,0.0,0.815289437770844,2.7536633014679,0.0,63.6399993896484,0.0,2.0,1.97973811626434,0.0,0.240893259644508,8.10000038146973,0.400000005960464,1.41421353816986,-0.136895745992661,1.38297247886658
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,4.67999982833862,0.146929457783699,10.8783149719238,965.32421875,1.92071497440338,-0.106204174458981,1099.42736816406,1.31177186965942,0.75,2.34319519996643,1.0,0.000318187871016562,1504.51257324219,0.671682357788086,0.0,5.03568744659424,1525.52685546875,0.289488881826401,1.0,3.0,4.0,0.86154294013977,3.69638276100159,1074.53637695312,3.13647961616516,0.0,2.23277378082275,4.97374963760376,0.0,280.0,0.310364365577698,1.25990116596222,0.0,6.69922828674316,0.0453609228134155,0.475017875432968,0.207632824778557,0.0,1.31037068367004,4.94145393371582,1.20311808586121,4.97323322296143,0.0,142.0,0.0215165745466948,0.0,1.0,0.0946034938097,2.21879625320435,59.5270042419434,0.468478739261627,1.0,0.0,2.41852307319641,21.1477851867676,3.20628142356873,34.4887542724609,779.049987792969,0.0,52.6884498596191,0.0,34.456485748291,10.2831439971924,0.25,1.0,0.786262989044189,5.80563545227051,0.0,52.5699996948242,0.0,1.0,4.720055103302,0.0,0.38096958398819,12.0714282989502,0.428571432828903,1.76976454257965,-0.254723221063614,3.85517859458923
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,9.86805534362793,-0.0436582155525684,22.1040840148926,2653.10034179688,5.17225170135498,0.150785148143768,3128.6650390625,4.03642845153809,0.875,5.88000011444092,1.0,-0.242783635854721,4120.80810546875,1.77733945846558,11.0,10.4274559020996,3906.07202148438,0.699114620685577,0.0,3.0,2.0,8.88493728637695,8.20736503601074,3631.95825195312,6.02672100067139,2.35346102714539,6.45544815063477,8.49162292480469,0.440455734729767,2661.0,4.09521913528442,3.700514793396,0.200000002980232,12.0387439727783,1.27550840377808,2.50380349159241,1.82885372638702,0.0,2.15254831314087,8.14021778106689,3.61310958862305,3.86416602134705,0.407229274511337,736.0,1.22729647159576,2.0,0.0,2.62538146972656,13.1485500335693,205.715759277344,0.89193731546402,0.0,0.0,14.1789312362671,56.4373474121094,19.6157245635986,206.635040283203,1731.07995605469,0.0,207.410308837891,0.0,100.689826965332,22.5333557128906,0.0,1.0,0.820843458175659,12.4864091873169,0.534522473812103,59.3199996948242,0.0,1.0,15.6332731246948,12.5511426925659,0.624286234378815,24.638671875,0.466666668653488,16.7375469207764,-0.28435018658638,9.6961727142334
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,6.25,0.141891732811928,12.2507123947144,928.491516113281,1.65632140636444,-0.153930246829987,1056.43591308594,1.06995296478271,1.0,4.0,2.0,0.237328395247459,1387.79858398438,0.524088442325592,2.0,5.36216163635254,1162.41748046875,0.290251314640045,0.0,3.0,0.0,0.463307350873947,4.33270406723022,957.51806640625,1.95003366470337,0.0,3.32797622680664,2.80908989906311,0.117851130664349,559.0,0.025000000372529,1.95979905128479,0.0,3.54708576202393,0.25,1.30622267723083,0.297409504652023,1.0,0.0,0.793700516223907,1.23438096046448,0.0,0.0500000007450581,273.0,0.0818719118833542,0.0,1.0,0.0861476957798004,0.730402410030365,28.0616321563721,0.0833333358168602,3.0,1.0,0.86939126253128,22.748140335083,0.892299115657806,32.3524856567383,512.080017089844,0.0,26.6171169281006,0.0,23.5227012634277,9.59261512756348,0.5,1.0,0.635951399803162,5.33631658554077,0.0,,0.721124768257141,2.0,3.87221574783325,5.35114765167236,0.336277455091476,13.4320983886719,0.5,7.33870029449463,-0.253738969564438,2.50796556472778
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,2.22222232818604,-0.113140396773815,16.0773506164551,3737.89013671875,14.6378126144409,-0.516125321388245,5521.00732421875,13.1021499633789,1.0,0.473372787237167,0.0,0.098790593445301,10761.94140625,10.4271688461304,0.0,13.9834394454956,11185.0244140625,7.06581735610962,0.0,0.0,2.0,5.49936676025391,12.7873115539551,5540.1494140625,17.9416656494141,0.850397050380707,11.3360023498535,37.7298583984375,0.875347077846527,612.0,7.32742929458618,8.92353630065918,0.0,74.986930847168,3.41489005088806,6.01158380508423,10.5035638809204,11.0,0.0,0.0,4.779700756073,0.0,0.937809228897095,218.0,3.85983943939209,0.0,0.0,12.4850835800171,21.6349868774414,105.840286254883,5.76606512069702,0.0,0.0,46.4662895202637,46.4691123962402,95.3409118652344,125.025894165039,256.109985351562,0.0,277.422973632812,0.0,257.476348876953,17.550178527832,0.0,0.0,0.686536431312561,9.85243892669678,0.0,0.0,0.0,0.0,13.0620403289795,0.0,0.537679433822632,13.4399995803833,0.5,0.0,0.0640422403812408,15.9948968887329
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,7.85204076766968,0.47345107793808,14.4244394302368,1106.587890625,3.88431334495544,-0.378824293613434,1254.04626464844,1.76038193702698,0.833333313465118,4.76470565795898,0.0,0.213353931903839,1661.89782714844,1.07954955101013,6.0,6.38686609268188,1510.95178222656,0.621914625167847,0.0,4.0,0.0,1.1253889799118,5.5659065246582,1443.50720214844,2.63327765464783,0.111803397536278,3.55050802230835,4.59542989730835,0.117851130664349,876.0,0.0263523142784834,2.33011746406555,1.5,4.79465436935425,0.253436774015427,1.62145793437958,0.244929805397987,0.0,2.46817970275879,0.333333343267441,1.46423423290253,0.63245552778244,0.0456435456871986,352.0,0.0735306888818741,3.0,1.0,0.0750136449933052,1.77220225334167,35.1815376281738,0.0833333358168602,3.0,0.0,2.76216554641724,36.3778915405273,2.30330276489258,46.0511436462402,1301.07995605469,0.0,41.8908805847168,1.0,42.8579940795898,13.3237657546997,0.0,0.0,0.807441234588623,9.11863040924072,0.0,,0.5,0.0,6.98641395568848,7.14792346954346,0.564009070396423,16.3718814849854,0.454545468091965,5.09195375442505,-0.52638852596283,5.09321546554565
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.67999982833862,-0.0224696286022663,10.8783149719238,1059.82678222656,1.89992594718933,-0.168950691819191,1238.884765625,0.88941341638565,0.5,2.02040815353394,0.0,0.0194336883723736,1739.90417480469,0.434356480836868,4.0,5.30288314819336,1806.13317871094,0.11242251843214,0.0,0.0,0.0,0.691946685314178,4.02093982696533,1119.21826171875,3.33378648757935,0.0,2.23224329948425,5.4429349899292,0.0,272.0,0.302450954914093,1.30823826789856,0.0,7.34114503860474,0.0370370373129845,0.438459068536758,0.200526431202888,4.0,0.0,9.1254653930664,1.04196584224701,0.0,0.0,132.0,0.015625,0.0,0.0,0.0864933356642723,1.95765221118927,45.5709915161133,0.536491930484772,0.0,0.0,2.62753510475159,22.1393203735352,3.17249298095703,35.9462699890137,14.0600004196167,0.0,64.5110931396484,0.0,65.2825164794922,9.4300012588501,0.0,0.0,0.576616287231445,4.71500062942505,0.0,47.5800018310547,0.0,0.0,3.74139356613159,0.25,0.327585756778717,12.0714282989502,0.333333343267441,5.24148273468018,-0.0217668302357197,3.1923041343689
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,6.47750854492188,0.0710713490843773,11.1902341842651,809.082336425781,1.41240847110748,0.0193056203424931,842.775024414062,0.90626209974289,1.0,6.1875,0.0,0.00876501575112343,1037.52941894531,0.160761013627052,1.0,3.56673288345337,945.833984375,0.0836516320705414,1.0,4.0,0.0,1.36988174915314,2.04865097999573,783.345153808594,2.35468101501465,0.25,1.37197804450989,2.44177794456482,0.0,332.0,0.237170830368996,0.794627845287323,0.0,2.54156088829041,0.0,0.377961158752441,0.0,0.0,1.57347917556763,0.333333343267441,1.7990380525589,2.98176050186157,0.0,159.0,0.0,1.0,0.0,0.0,1.29109275341034,22.3966674804688,0.433012694120407,1.0,2.0,1.64220476150513,18.0557765960693,1.80019319057465,21.3818340301514,779.049987792969,1.0,22.5236263275146,0.0,23.3926792144775,10.1817407608032,0.0,2.0,0.859492361545563,5.69905614852905,0.5,79.4800033569336,0.333333343267441,0.0,4.68448734283447,0.0,0.290184408426285,14.0,0.5,1.0,-0.211660414934158,2.13768196105957
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,7.2664361000061,0.00860782526433468,15.5791397094727,1262.48315429688,5.93760204315186,0.000497816887218505,1494.43286132812,4.09958267211914,1.0,3.92561984062195,0.0,0.0127953626215458,2120.81225585938,2.79740881919861,0.0,8.1002082824707,2137.22827148438,1.55802536010742,0.0,0.0,12.0,2.40846300125122,6.34225368499756,1984.61486816406,3.96077990531921,0.265165030956268,4.76872539520264,5.99977159500122,0.144337564706802,1003.0,0.780330061912537,3.454585313797,0.0,8.01576519012451,0.268728733062744,2.15388417243958,0.301031023263931,0.0,3.1865541934967,1.53261888027191,1.76291561126709,1.26491105556488,0.0298142395913601,357.0,0.0766374096274376,0.0,0.0,0.135954141616821,5.32858180999756,30.5519638061523,0.488641947507858,1.0,0.0,7.29906415939331,31.7079105377197,8.26193523406982,44.6260566711426,1059.06005859375,0.0,44.4106216430664,0.0,40.0688934326172,13.078179359436,0.0,0.0,,9.6303825378418,0.0,,0.5,0.0,9.57409572601318,14.3924131393433,0.333167254924774,16.84375,0.5,14.4207906723022,-0.172647923231125,8.07918643951416
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,3.17896270751953,-0.11138341575861,13.6712083816528,2474.07348632812,7.46047782897949,-0.0686454325914383,3269.501953125,5.9508228302002,0.5,0.998959422111511,0.0,-0.0426623672246933,5767.56982421875,4.23353624343872,2.0,9.32112979888916,5729.45654296875,2.29388308525085,0.0,0.0,4.0,2.99182367324829,7.34281063079834,3299.20776367188,9.36445236206055,0.324377715587616,5.83734703063965,16.4300899505615,0.161900758743286,459.0,2.90385413169861,4.10719728469849,0.0,27.4662532806396,0.829890787601471,2.28477692604065,2.45943522453308,8.0,0.0,7.24288654327393,2.80291223526001,0.0,0.151484087109566,192.0,0.810432255268097,0.0,0.0,2.47151970863342,10.2446041107178,79.7020263671875,2.54480147361755,1.0,0.0,17.654426574707,35.613899230957,29.7396392822266,79.8440246582031,370.079986572266,0.0,159.398941040039,0.0,124.881561279297,14.5876550674438,0.0,2.0,0.662005066871643,8.35483455657959,0.0,0.0,0.0,0.0,9.29447555541992,0.0,0.342368513345718,13.0050001144409,0.333333343267441,3.14734530448914,-0.0140093760564923,9.79196166992188
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.34911251068115,0.110318750143051,11.9222850799561,1365.7646484375,2.54415130615234,0.0260087978094816,1611.15539550781,1.84061539173126,0.75,2.48828125,2.0,-0.228164657950401,2272.47412109375,0.98825889825821,4.0,5.42431783676147,1974.83276367188,0.641666293144226,0.0,0.0,0.0,3.46349477767944,4.68657207489014,1635.98510742188,3.06982517242432,0.892755091190338,3.92355966567993,5.29395484924316,0.0641500279307365,405.0,0.103087343275547,2.06961703300476,0.0,8.15641498565674,0.347716152667999,1.42892241477966,0.615596115589142,3.0,0.0,4.24264049530029,2.35380864143372,0.0,0.0279508493840694,183.0,0.117107070982456,0.0,1.0,0.171335071325302,1.9916273355484,47.1749382019043,0.36982524394989,0.0,0.0,2.9832911491394,27.6350154876709,3.666170835495,75.3890151977539,201.070007324219,1.0,42.1041107177734,0.0,39.1493873596191,10.6995363235474,0.25,2.0,0.865123093128204,6.04374742507935,0.0,62.6800003051758,0.0,2.0,7.10094261169434,3.96540641784668,0.436678647994995,12.4567470550537,0.428571432828903,6.87156677246094,-0.261816471815109,3.29388976097107
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,2.34375,-0.0319590643048286,5.11288404464722,282.326141357422,0.946114242076874,-0.00359773938544095,292.196197509766,0.632392168045044,0.333333343267441,1.5,0.0,-0.000287080794805661,321.069000244141,0.0721687823534012,1.0,1.89384686946869,188.0625,0.0,0.0,0.0,5.0,0.102062076330185,1.30671286582947,27.6939754486084,0.40824830532074,0.0,0.901047587394714,0.433012694120407,0.0,42.0,0.0,0.20412415266037,0.0,0.40824830532074,0.102062076330185,0.0,0.102062076330185,0.0,0.0,0.0,0.288675129413605,0.0,0.0,45.0,0.0883883461356163,0.0,0.0,0.0360843911767006,0.144337564706802,7.77446889877319,0.0,5.0,0.0,0.153093114495277,7.33209180831909,0.144337564706802,8.66418361663818,247.009994506836,0.0,5.66418409347534,0.0,1.33209192752838,4.44378232955933,0.0,1.0,0.316327929496765,2.91123104095459,0.0,17.0699996948242,0.0,1.0,2.09933519363403,6.08364343643188,0.119860500097275,5.14285707473755,0.25,3.04182171821594,-0.0240863692015409,1.4112309217453
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,7.2664361000061,0.098351038992405,15.5791397094727,1600.22729492188,2.68179655075073,-0.173962950706482,1915.55603027344,1.79920256137848,0.800000011920929,3.44047069549561,2.0,0.163497358560562,2764.69384765625,0.89597338438034,10.0,8.29075717926025,3048.32055664062,0.503219425678253,1.0,0.0,0.0,0.695698022842407,6.78583812713623,2821.05224609375,4.19486522674561,0.0279508493840694,5.46850252151489,7.2463264465332,0.0,942.0,0.213764876127243,3.35092282295227,0.0,10.7125568389893,0.268728733062744,2.2491466999054,0.301031023263931,1.0,0.0,3.5395290851593,1.52712869644165,0.0,0.0,333.0,0.0748005658388138,0.0,0.0,0.0793963372707367,1.61544716358185,32.7092437744141,0.688258171081543,0.0,0.0,2.35777282714844,27.5303554534912,2.92925190925598,40.7556800842285,834.049987792969,0.0,47.6760749816895,0.0,50.4690246582031,12.2043514251709,0.0,0.0,0.682415127754211,6.98839902877808,0.0,,0.5,0.0,5.23150253295898,14.0052347183228,0.331310391426086,16.84375,0.444444447755814,18.0313930511475,-0.172481164336205,3.83358073234558
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,9.474609375,0.164148956537247,16.8196258544922,1555.30151367188,3.08331823348999,-0.0434444472193718,1755.85192871094,1.4424055814743,1.0,5.5,2.0,-0.139303356409073,2299.2158203125,0.88371878862381,6.0,7.66892004013062,2208.0,0.386247873306274,0.0,4.0,1.0,0.81125545501709,6.36976718902588,1933.97277832031,3.31335735321045,0.0,3.77246165275574,5.36084032058716,0.144337564706802,1313.0,0.103894390165806,2.5493061542511,0.0,6.31974506378174,0.138888895511627,1.39521718025208,0.337396234273911,3.0,1.98316872119904,3.51675915718079,1.42194581031799,0.705183923244476,0.0527046285569668,455.0,0.0471856482326984,1.0,2.0,0.101916909217834,1.40104818344116,48.767162322998,0.38490018248558,5.0,0.0,2.21787714958191,32.1809692382812,2.13566446304321,47.1983489990234,1258.07995605469,0.0,53.1175231933594,0.0,67.4676971435547,14.9575386047363,0.0,1.0,0.705152750015259,8.38922882080078,0.200000002980232,,0.0,1.0,6.21524238586426,8.35640335083008,0.550151169300079,19.3263893127441,0.5,10.7220325469971,-0.374109864234924,3.99408674240112
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,12.8888893127441,0.297173351049423,21.3467235565186,1742.06787109375,2.53530478477478,-0.53482460975647,2007.32958984375,1.62496542930603,1.0,6.99768590927124,4.0,0.445042312145233,2689.95288085938,0.768447875976562,11.0,10.2691268920898,2845.96215820312,0.406992077827454,0.0,0.0,0.0,0.481433391571045,8.46829319000244,2675.41528320312,3.66347503662109,0.0,6.86257982254028,6.07922649383545,0.0,2630.0,0.0668821558356285,4.33945369720459,1.0626585483551,8.35843467712402,0.25,2.97925233840942,0.34274035692215,0.0,2.92087054252625,7.73351860046387,1.41611611843109,2.72532725334167,0.0,698.0,0.0722222253680229,4.0,0.0,0.0640665143728256,1.00851500034332,34.9523086547852,0.303155303001404,0.0,0.0,1.31220436096191,35.8197555541992,1.41808581352234,47.7287712097168,1531.07995605469,0.0,52.6426734924316,0.0,54.3018379211426,16.233736038208,0.0,2.0,0.687534928321838,8.73488807678223,0.918299555778503,103.559997558594,0.5,1.0,5.7615385055542,12.8536071777344,0.930115342140198,24.638671875,0.5,22.1577701568604,-0.572204411029816,3.87170839309692
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,7.05078125,-0.0119691276922822,15.6209554672241,1607.62927246094,2.54655718803406,0.024682080373168,1857.56323242188,1.54092633724213,0.800000011920929,4.48753452301025,0.0,-0.00077779171988368,2571.75561523438,0.964818298816681,7.0,7.19764614105225,2449.53588867188,0.519043564796448,1.0,3.0,1.0,2.02014660835266,5.26042699813843,2300.33618164062,4.34382247924805,0.288675129413605,3.72408008575439,5.48592615127563,0.144337564706802,897.0,0.291222631931305,2.64755797386169,0.0,7.53024482727051,0.151374712586403,1.60076749324799,0.291233360767365,2.0,3.14304852485657,3.87917613983154,2.52648544311523,3.50282764434814,0.0559016987681389,318.0,0.0520071126520634,0.0,1.0,0.100718222558498,2.17145109176636,38.2799415588379,0.753933906555176,2.0,0.0,2.46755790710449,27.4264812469482,2.84357643127441,42.0220375061035,1429.06005859375,0.0,42.4714469909668,0.0,45.2812843322754,13.9631786346436,0.0,1.0,0.829162299633026,7.60892820358276,0.0,,0.5,0.0,7.01827144622803,4.30137777328491,0.286580473184586,17.3553714752197,0.444444447755814,11.1031303405762,-0.148392304778099,3.90527963638306
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,4.02216053009033,-0.121415629982948,10.1712083816528,843.92041015625,1.26207494735718,0.113941840827465,970.124877929688,0.694724321365356,0.5,2.08333325386047,2.0,-0.100691109895706,1338.45849609375,0.287960469722748,4.0,4.73185920715332,1299.90417480469,0.0782040655612946,1.0,0.0,0.0,0.58396053314209,3.12483382225037,763.328063964844,3.29137468338013,0.0,2.13841938972473,4.43351984024048,0.0,226.0,0.19560481607914,1.10502922534943,0.0,6.28542757034302,0.0453609228134155,0.431824386119843,0.207632824778557,3.0,0.0,8.09800910949707,1.28246867656708,0.0,0.0,119.0,0.0139754246920347,0.0,0.0,0.0625963509082794,1.38045263290405,38.4071731567383,0.572955191135406,0.0,0.0,1.5317987203598,20.017951965332,1.82233166694641,33.4705390930176,100.069999694824,0.0,50.5102043151855,0.0,40.6804885864258,8.28170585632324,0.5,1.0,0.556543111801147,4.11445999145508,0.0,,0.0,1.0,3.21195435523987,0.0,0.413994669914246,11.0769233703613,0.333333343267441,0.0,-0.145025447010994,2.40994381904602
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.34911251068115,0.0984530672430992,11.9222850799561,1417.59130859375,3.24216198921204,-0.0228299684822559,1673.32006835938,2.48183035850525,0.75,2.48828125,2.0,-0.199142158031464,2364.078125,1.46552443504333,2.0,5.42431783676147,2060.90991210938,0.995282053947449,0.0,0.0,2.0,3.56898164749146,4.68657207489014,1696.76635742188,3.06982517242432,0.892755091190338,3.92355966567993,5.29395484924316,0.0641500279307365,405.0,0.149249538779259,2.06961703300476,0.0,8.15641498565674,0.347716152667999,1.42892241477966,0.615596115589142,3.0,0.0,4.24264049530029,2.35380864143372,0.0,0.0372678004205227,183.0,0.184332758188248,0.0,1.0,0.278502225875854,2.3341372013092,47.1749382019043,0.36982524394989,2.0,0.0,3.6075336933136,27.6350154876709,4.68471479415894,75.3890151977539,385.070007324219,1.0,42.1041107177734,0.0,39.1493873596191,11.1137495040894,0.25,2.0,0.860360383987427,6.59340715408325,0.0,62.6800003051758,0.0,2.0,7.77732419967651,3.96540641784668,0.43500217795372,12.4567470550537,0.428571432828903,6.87156677246094,-0.228622242808342,4.03246784210205
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,7.48611116409302,-0.00921308621764183,17.361442565918,1735.5224609375,2.97808885574341,-0.00650922022759914,2033.29406738281,1.95373404026031,1.0,4.15879011154175,0.0,0.015094724483788,2923.74340820312,1.36320388317108,8.0,8.33311748504639,3093.99829101562,0.610835075378418,2.0,6.0,0.0,1.78978300094604,6.25698852539062,2675.8642578125,5.83533191680908,0.125,4.58818483352661,8.01158237457275,0.0,1156.0,0.543033123016357,3.58888578414917,0.0,10.1660957336426,0.136082768440247,1.85453188419342,0.282691568136215,0.0,7.90068483352661,8.03254318237305,2.60959553718567,11.8939819335938,0.0,372.0,0.0481125228106976,0.0,0.0,0.073350615799427,3.18396806716919,24.5489387512207,1.08662402629852,0.0,0.0,3.48615097999573,24.6641845703125,3.88032364845276,37.328369140625,2198.02001953125,0.0,41.9925537109375,0.0,37.9925537109375,15.0132293701172,0.100000001490116,0.0,0.706227779388428,8.31003284454346,0.0,40.4599990844727,0.0,0.0,7.48159074783325,4.71541213989258,0.110232055187225,19.3263893127441,0.5,15.7778415679932,-0.0408682525157928,4.74245452880859
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,13.3752069473267,-0.0739272758364677,25.8192615509033,2217.7119140625,3.42178750038147,-0.0905019268393517,2629.61938476562,2.27375292778015,1.0,7.15856647491455,1.0,-0.0288224350661039,3707.36401367188,1.21420633792877,19.0,13.1640119552612,3996.28662109375,0.70404839515686,2.0,0.0,0.0,0.811091959476471,10.7105731964111,3615.015625,6.22369956970215,0.0,8.7222671508789,9.09249496459961,0.0,4182.0,0.12332459539175,6.16128015518188,0.0,12.8051338195801,0.280068963766098,4.63225984573364,0.517360031604767,0.0,1.49184441566467,14.1615562438965,2.54052472114563,1.7211811542511,0.0,943.0,0.097654014825821,1.0,0.0,0.132100954651833,1.63616645336151,43.2212219238281,0.793623507022858,0.0,3.0,2.03839635848999,43.8993301391602,2.28320217132568,62.2516403198242,1876.11999511719,0.0,70.2455520629883,0.0,67.7951889038086,18.5999393463135,1.85661208629608,1.0,0.863641321659088,10.2956247329712,0.686807036399841,155.050003051758,0.965489387512207,4.0,7.36811017990112,11.7611560821533,0.542315006256104,28.994083404541,0.5,28.1874618530273,-0.156027793884277,5.14262294769287
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,7.31985712051392,-0.0125471195206046,14.5875759124756,1466.45727539062,3.06139326095581,0.0031556102912873,1690.47534179688,1.8343311548233,0.800000011920929,4.25,0.0,0.00793385040014982,2329.2109375,1.2023104429245,5.0,6.65785646438599,2287.609375,0.63822990655899,1.0,2.0,3.0,0.931535124778748,5.59413719177246,2197.52783203125,3.22963523864746,0.0559016987681389,3.60843563079834,5.72910070419312,0.144337564706802,790.0,0.128973498940468,2.58756160736084,0.0,7.15706396102905,0.170103460550308,1.48720228672028,0.22113448381424,2.0,2.09707522392273,1.65096366405487,1.64893853664398,0.482744693756104,0.0559016987681389,291.0,0.0635847300291061,0.0,1.0,0.086346834897995,1.6217337846756,37.2799415588379,0.308925569057465,6.0,0.0,2.57488942146301,26.4264812469482,2.90368175506592,39.1879425048828,1384.06005859375,0.0,39.9731712341309,0.0,51.3306350708008,13.136905670166,0.0,0.0,0.823738873004913,7.6764702796936,0.0,,0.5,0.0,6.04389476776123,9.83856391906738,0.297450453042984,16.3718814849854,0.444444447755814,8.78538227081299,-0.144292622804642,4.1069598197937
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,3.3950617313385,-0.045547753572464,9.35337162017822,761.038146972656,1.15395152568817,0.0203751716762781,853.201232910156,0.84147435426712,1.0,2.49307489395142,0.0,0.00658525573089719,1161.56921386719,0.353064090013504,5.0,3.82292246818542,979.30615234375,0.15523587167263,1.0,3.0,0.0,1.56154644489288,2.33410310745239,595.306640625,2.9506402015686,0.25,1.8916779756546,2.99169087409973,0.0,189.0,0.292257726192474,1.13111865520477,0.0,3.91468596458435,0.0680413842201233,0.416503101587296,0.170103460550308,1.0,2.72568082809448,1.65096366405487,1.98176753520966,2.63161587715149,0.0,110.0,0.0240562614053488,0.0,0.0,0.0500636547803879,1.60304808616638,20.4872226715088,0.599679350852966,0.0,0.0,1.46831023693085,14.2838296890259,1.72230970859528,22.5676593780518,493.019989013672,0.0,23.4996452331543,0.0,14.2355670928955,8.31315803527832,0.0,0.0,0.741685152053833,4.27858734130859,0.0,20.2299995422363,0.0,0.0,4.32339096069336,1.65096366405487,0.0887349471449852,10.0833330154419,0.5,5.85380077362061,-0.0199520103633404,2.11644005775452
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,7.34999990463257,0.191436752676964,11.9662551879883,771.171447753906,1.25680637359619,-0.029384208843112,855.117126464844,0.739975929260254,0.800000011920929,4.07679986953735,2.0,-0.327122509479523,1091.85131835938,0.347360581159592,4.0,4.8246955871582,1121.61254882812,0.168736919760704,,4.0,0.0,0.227670907974243,3.94007611274719,968.364685058594,1.94548285007477,0.0,2.69946551322937,3.19577264785767,0.0,446.0,0.0448895953595638,1.52689099311829,0.200000002980232,4.3730788230896,0.0833333358168602,0.939217805862427,0.096225045621395,,2.58189058303833,3.96540641784668,0.743570029735565,1.83659911155701,0.0,210.0,0.0277777779847383,,0.0,0.0277777779847383,0.505391359329224,19.0978755950928,0.248005643486977,2.0,0.0,0.676681220531464,17.9925518035889,0.716039001941681,23.5414905548096,660.039978027344,,25.3209190368652,,26.6492881774902,9.35660743713379,0.200000002980232,2.0,0.728590309619904,5.13541078567505,1.26491105556488,52.5999984741211,0.0,,2.98652410507202,4.75757694244385,0.545748293399811,14.0625,0.444444447755814,9.16719913482666,-0.363224506378174,1.91775572299957
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,5.18559551239014,-0.205116018652916,10.7151784896851,836.866333007812,1.34579718112946,0.18231463432312,937.42529296875,0.911625981330872,1.0,3.59183669090271,1.0,-0.00785452965646982,1227.66320800781,0.406637728214264,6.0,4.30905485153198,1117.76635742188,0.13314488530159,1.0,1.0,0.0,0.614465534687042,2.90312910079956,712.489624023438,2.33358860015869,0.0,2.36031723022461,2.55570721626282,0.0,318.0,0.145718693733215,1.38072717189789,0.0,3.85326457023621,0.0555555559694767,0.611921787261963,0.205950379371643,3.0,0.0,3.87917613983154,1.28202176094055,0.0,0.0,168.0,0.020833333954215,1.0,0.0,0.0793735086917877,1.16525530815125,39.4616661071777,0.284517794847488,1.0,0.0,1.13314759731293,21.1835803985596,1.51129293441772,33.1453514099121,179.059997558594,0.0,42.568286895752,0.0,32.4479637145996,9.02719783782959,0.5,1.0,0.782510221004486,4.62962436676025,0.666666686534882,46.5299987792969,0.0,1.0,3.60075283050537,0.908560276031494,0.462374329566956,12.0714282989502,0.5,7.42111539840698,-0.165841609239578,2.34347581863403
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,2.34375,-0.0220172274857759,5.91421365737915,346.570983886719,1.20267558097839,0.0825010687112808,337.362945556641,0.0,1.0,6.0,0.0,-0.0363313965499401,381.983642578125,0.0,0.0,1.0,188.636016845703,0.0,0.0,2.0,0.0,2.20710682868958,0.75,102.967315673828,0.75,0.5,0.0,1.0,0.0,46.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,1.0,2.44948983192444,0.0,1.56066012382507,0.0,0.0,38.0,0.0,0.0,0.0,0.0,1.06066012382507,15.0727415084839,0.0,2.0,0.0,1.55622899532318,8.6164779663086,0.400891870260239,10.1179227828979,319.019989013672,0.0,6.44227266311646,0.0,8.85521221160889,6.25521373748779,0.0,0.0,0.66730785369873,3.92310404777527,0.0,0.0,0.0,0.0,4.54182052612305,1.0,0.164992839097977,7.0,0.5,0.0,-0.106648869812489,1.46155202388763
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,5.02422142028809,-0.150664940476418,9.8449354171753,634.539489746094,0.975118100643158,0.123567394912243,691.6591796875,0.564120888710022,0.75,3.70370364189148,1.0,0.0386367365717888,857.682006835938,0.28332856297493,6.0,3.88818764686584,733.721923828125,0.0945765152573586,1.0,1.0,1.0,0.427579373121262,2.57175087928772,524.53466796875,1.92735350131989,0.0,1.87254202365875,1.82243645191193,0.0,262.0,0.0215165745466948,1.10182154178619,0.0,2.34208154678345,0.0833333358168602,0.553838074207306,0.142258897423744,1.0,0.854574024677277,2.40685200691223,1.0618349313736,1.70914804935455,0.0,144.0,0.0277777779847383,1.0,0.0,0.0428372696042061,0.550152063369751,23.0361614227295,0.235702261328697,0.0,0.0,0.541674971580505,16.2801055908203,0.525110840797424,23.6704959869385,328.040008544922,0.0,21.7807807922363,0.0,16.8799991607666,7.78435516357422,0.5,1.0,0.735978245735168,4.12189674377441,0.666666686534882,46.5299987792969,0.0,1.0,2.99212765693665,3.53277564048767,0.38379779458046,11.0769233703613,0.428571432828903,6.28519821166992,-0.153553768992424,1.6918066740036
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,4.7039999961853,0.124199606478214,11.7591485977173,902.191467285156,1.81172013282776,0.0409429334104061,1052.16345214844,1.22671377658844,1.0,2.83111119270325,0.0,-0.165384143590927,1517.44091796875,0.60541707277298,5.0,5.36593198776245,1305.22058105469,0.323538035154343,,2.0,1.0,1.09919619560242,4.44936418533325,1047.15185546875,2.73729491233826,0.144337564706802,3.6977527141571,4.53355503082275,0.0833333358168602,425.0,0.0328614637255669,2.29166650772095,0.333333343267441,6.39498090744019,0.341746121644974,1.52478992938995,0.58547580242157,,2.70229744911194,3.14734530448914,1.96519804000854,3.10280632972717,0.0360843911767006,208.0,0.135100573301315,,0.0,0.190714806318283,1.08976674079895,18.6833953857422,0.136082768440247,1.0,1.0,1.63325119018555,18.9928302764893,1.84952402114868,29.2060451507568,784.039978027344,,25.2652988433838,,21.6570148468018,9.65008163452148,0.0,1.0,0.624947071075439,5.16204738616943,0.63245552778244,51.0499992370605,0.0,,4.39117097854614,3.14734530448914,0.422109037637711,12.4567470550537,0.5,6.85405731201172,-0.309886932373047,2.44751119613647
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,6.96320009231567,0.0487277060747147,12.9578189849854,1192.95935058594,2.02678084373474,-0.024456487968564,1365.228515625,1.42042076587677,1.0,3.75,1.0,0.00293182791210711,1817.49609375,0.662008166313171,10.0,6.04701137542725,1875.41162109375,0.376480937004089,0.0,0.0,0.0,0.540930271148682,4.72607946395874,1727.71813964844,2.47874140739441,0.0,3.88240218162537,3.66945195198059,0.0,575.0,0.113993309438229,2.071697473526,0.0,5.67989349365234,0.20412415266037,1.43432748317719,0.117851130664349,0.0,3.47665739059448,4.24264049530029,0.970227897167206,2.55577230453491,0.0,231.0,0.0641500279307365,0.0,1.0,0.0370370373129845,1.02157700061798,19.1344566345215,0.367711216211319,0.0,0.0,1.30304384231567,19.8306484222412,1.68163049221039,26.0517425537109,990.02001953125,0.0,27.660737991333,0.0,27.9931087493896,10.7063150405884,0.0,1.0,0.681207716464996,6.00955057144165,0.0,20.3099994659424,0.0,1.0,4.48704481124878,13.9952611923218,0.207722350955009,14.4099721908569,0.5,14.2708406448364,-0.12873138487339,2.95353531837463
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,4.0,-0.0102679599076509,7.39734125137329,518.048767089844,0.985878348350525,0.0014676081482321,547.326354980469,0.564235091209412,1.0,3.11111116409302,0.0,0.000889695598743856,637.277465820312,0.214650183916092,5.0,2.5294828414917,488.340484619141,0.097739204764366,0.0,1.0,2.0,0.353553384542465,2.08950853347778,331.228759765625,0.642228543758392,0.0,1.45456779003143,1.04188847541809,0.0,126.0,0.0,0.595522046089172,0.0,1.09341299533844,0.102062076330185,0.319035589694977,0.0721687823534012,0.0,1.46086823940277,0.5,0.61237245798111,1.15470051765442,0.0,92.0,0.0320750139653683,0.0,0.0,0.0226804614067078,0.321975260972977,10.3599882125854,0.0,1.0,0.0,0.439826399087906,10.1661853790283,0.377862244844437,12.3323707580566,439.010009765625,0.0,9.16618537902832,0.0,7.33237028121948,6.24855852127075,0.0,0.0,0.765105187892914,3.58316898345947,0.0,26.0200004577637,0.0,0.0,2.66700649261475,7.73231601715088,0.0299612805247307,8.10000038146973,0.5,5.63817358016968,-0.00714539038017392,1.40050220489502
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,16.6316928863525,0.116259053349495,24.8551597595215,2321.62646484375,3.73140048980713,-0.0611844472587109,2520.07885742188,1.98293280601501,1.0,13.0375738143921,1.0,0.00548312906175852,3157.11083984375,1.41013729572296,12.0,10.1511459350586,3101.64038085938,0.529545068740845,0.0,7.0,3.0,1.89205646514893,6.88434457778931,2660.9443359375,4.92043304443359,0.176776692271233,4.19538545608521,6.3897385597229,0.0,4618.0,0.249318152666092,3.26522040367126,0.0,6.55721378326416,0.0589255653321743,1.74521541595459,0.218443363904953,0.0,16.7392387390137,3.01175236701965,2.74146008491516,8.3827018737793,0.0,1141.0,0.0441941730678082,1.0,0.0,0.158098042011261,2.71184825897217,34.5489387512207,0.534517824649811,3.0,0.0,3.53364133834839,33.9962768554688,3.44261074066162,44.4386520385742,4569.02001953125,0.0,45.6604614257812,0.0,38.6641845703125,21.8660202026367,0.0,7.0,0.676844000816345,11.7496709823608,0.5,26.2999992370605,0.0,1.0,9.44122123718262,19.1707859039307,0.286501944065094,31.0303039550781,0.5,18.6885356903076,-0.205071851611137,5.81564903259277
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.75,0.149628207087517,8.76758480072021,851.110656738281,1.71350407600403,-0.182315424084663,1011.07263183594,0.994844377040863,0.666666686534882,1.33136093616486,1.0,0.0627093464136124,1511.94177246094,0.430215120315552,5.0,4.40215826034546,1207.29064941406,0.219275966286659,1.0,0.0,0.0,0.542526960372925,3.94350004196167,650.422912597656,2.80213809013367,0.0323152802884579,2.81080460548401,4.93283939361572,0.0680413842201233,170.0,0.11712346971035,1.36740863323212,0.0,6.51542568206787,0.383682519197464,0.844240128993988,0.684640526771545,0.0,0.0,2.38110160827637,1.54011297225952,0.0,0.048472922295332,105.0,0.145005211234093,0.0,0.0,0.182958841323853,1.03281950950623,20.8111476898193,0.428855359554291,0.0,1.0,1.45228886604309,22.3943252563477,1.43801152706146,28.7728691101074,192.050003051758,0.0,26.8850765228271,0.0,17.5436458587646,6.38743495941162,0.94494080543518,1.0,0.659144639968872,4.05389451980591,0.0,71.620002746582,0.0,2.0,3.26986527442932,3.96540641784668,0.272041648626328,8.59171581268311,0.400000005960464,5.55315780639648,-0.165845021605492,2.35721158981323
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,4.48148155212402,0.0126771638169885,10.0080718994141,765.266784667969,1.39634561538696,-0.167819365859032,872.808410644531,0.856650769710541,0.666666686534882,2.26843094825745,1.0,0.161904260516167,1178.14831542969,0.244910433888435,5.0,4.2009105682373,1164.56408691406,0.100036710500717,1.0,0.0,0.0,0.486501425504684,3.55964088439941,794.781677246094,2.37329196929932,0.0,2.40202164649963,4.11451005935669,0.0,226.0,0.0984921529889107,0.84684157371521,0.0,5.51226091384888,0.0555555559694767,0.480059146881104,0.182469829916954,2.0,0.447213590145111,6.08364343643188,1.05193173885345,1.61098504066467,0.0,107.0,0.020833333954215,1.0,0.0,0.0661673992872238,0.953509449958801,30.7489147186279,0.331264495849609,0.0,0.0,1.27276432514191,18.2318420410156,1.48338282108307,27.9097862243652,205.050003051758,0.0,35.0153160095215,0.0,37.8123054504395,8.18619728088379,0.5,1.0,0.77512526512146,4.08468055725098,0.5,46.5299987792969,0.0,1.0,3.05700969696045,1.0,0.414149522781372,11.0769233703613,0.400000005960464,4.74510288238525,-0.179846987128258,2.08938550949097
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,9.33333301544189,-0.050405390560627,15.9493827819824,1601.94946289062,4.63077735900879,-0.134456500411034,1829.66186523438,3.5913724899292,1.0,4.99671268463135,0.0,-0.0170368682593107,2444.97412109375,1.98993325233459,3.0,7.11196231842041,2567.93286132812,1.34679663181305,0.0,5.0,6.0,0.628559231758118,6.21246337890625,2340.74169921875,2.68069767951965,0.0,4.68354272842407,4.97807788848877,0.0,1086.0,0.141514807939529,3.1129903793335,0.0,6.81432247161865,0.157617628574371,2.0134174823761,0.234186708927155,0.0,3.05166077613831,7.13593721389771,1.08251559734344,2.15865564346313,0.0,403.0,0.212861090898514,1.0,0.0,0.170400381088257,1.58955371379852,30.8111476898193,0.296023726463318,9.0,0.0,2.61138033866882,28.0554981231689,3.32676243782043,35.8306770324707,2038.05004882812,1.0,39.6610488891602,0.0,42.7083549499512,14.4681510925293,0.25,4.0,0.747515738010406,9.57429885864258,0.400000005960464,,0.0,2.0,7.28036165237427,8.3165111541748,0.385847330093384,18.3402652740479,0.5,16.4871616363525,-0.0798235014081001,5.69771766662598
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.51999998092651,-0.0210751444101334,5.98312759399414,256.398010253906,0.31819424033165,0.0631899237632751,272.112457275391,0.185819894075394,0.666666686534882,1.79999995231628,2.0,-0.0779722630977631,321.285400390625,0.0298142395913601,2.0,2.30453038215637,212.157257080078,0.0,2.0,0.0,0.0,0.115470051765442,1.4267463684082,53.5209732055664,0.81649661064148,0.0,1.30473780632019,0.760079681873322,0.0,62.0,0.0,0.333333343267441,0.0,1.13807117938995,0.0833333358168602,0.0,0.16666667163372,0.0,0.0,0.333333343267441,0.577350258827209,0.0,0.0,58.0,0.0166666675359011,0.0,0.0,0.01490711979568,0.118306443095207,10.2689142227173,0.0,0.0,0.0,0.088967464864254,9.35654258728027,0.0860826075077057,12.4358568191528,88.0400009155273,0.0,9.10348606109619,0.0,2.66418385505676,3.94355487823486,0.200000002980232,0.0,0.529770731925964,2.00511074066162,0.0,,1.0,0.0,1.24973106384277,1.0,0.198094815015793,6.125,0.400000005960464,2.82842707633972,-0.0912953838706017,0.6363884806633
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,4.7039999961853,-0.0378637462854385,11.7591485977173,1111.56408691406,2.21726036071777,0.0082508884370327,1295.2197265625,1.34949052333832,0.800000011920929,2.83111119270325,0.0,-0.0330193378031254,1856.58715820312,0.802255868911743,6.0,5.27386426925659,1763.73461914062,0.429923564195633,0.0,5.0,0.0,1.18406677246094,4.79595565795898,1356.21643066406,2.73131132125854,0.144337564706802,3.64696288108826,4.94963073730469,0.0,425.0,0.0625,2.4912314414978,0.0,6.79439353942871,0.116153903305531,1.68680465221405,0.347887694835663,0.0,5.01582050323486,3.30192732810974,1.94968259334564,4.5214262008667,0.0,223.0,0.0420984588563442,1.0,0.0,0.108837112784386,1.29027354717255,17.1344566345215,0.164266422390938,1.0,1.0,2.10364699363708,17.9965553283691,2.38561940193176,26.8272018432617,985.02001953125,0.0,25.1627388000488,0.0,21.9965553283691,10.4247560501099,0.0,1.0,0.804174184799194,5.76529026031494,0.0,,0.0,0.0,4.81444072723389,3.24283146858215,0.221784844994545,12.4567470550537,0.444444447755814,9.20227718353271,-0.0921007469296455,2.76106548309326
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,6.40582704544067,-0.108447074890137,14.9138488769531,1183.64111328125,2.26736545562744,0.0903846770524979,1387.61462402344,1.37162125110626,1.0,3.62130188941956,1.0,-0.00165700307115912,1940.05639648438,0.754760503768921,5.0,7.18844079971313,1992.6435546875,0.464842200279236,0.0,2.0,2.0,0.707448959350586,5.39546060562134,1578.6201171875,4.44852209091187,0.0134987309575081,4.07628583908081,6.05244159698486,0.0,797.0,0.168842926621437,2.67729735374451,0.0,7.99207496643066,0.138888895511627,2.02689647674561,0.272249013185501,1.0,0.783501863479614,3.92513632774353,2.36467933654785,1.22089838981628,0.0,317.0,0.0541300922632217,0.0,1.0,0.0933028012514114,1.52401638031006,34.0733184814453,0.786957681179047,1.0,0.0,1.81097424030304,26.2200984954834,1.92012345790863,43.5361862182617,776.080017089844,0.0,48.9999122619629,0.0,40.5771141052246,11.2944574356079,0.0,1.0,0.694987177848816,6.34039735794067,0.0,,0.333333343267441,1.0,4.85109949111938,3.92513632774353,0.594916343688965,16.3718814849854,0.5,8.69380855560303,-0.272082686424255,3.57219219207764
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,7.2664361000061,-0.0384028926491737,15.5791397094727,1584.39526367188,3.46676063537598,0.102309867739677,1869.89819335938,2.03283381462097,1.0,3.75308632850647,0.0,-0.000936301541514695,2677.78686523438,1.43963015079498,5.0,7.83062505722046,2576.9951171875,0.828609704971313,0.0,3.0,4.0,0.899398744106293,6.96333885192871,2571.51806640625,3.5301513671875,0.0294627826660872,4.74748420715332,6.55422782897949,0.246399641036987,1000.0,0.100940354168415,3.71878933906555,0.5,8.4313440322876,0.373366594314575,2.51125693321228,0.523883938789368,2.0,1.84706079959869,2.18224716186523,1.66026616096497,0.689297556877136,0.0899223908782005,354.0,0.128707602620125,2.0,1.0,0.173508182168007,1.63130581378937,40.0544090270996,0.260110020637512,6.0,0.0,2.62685322761536,30.4227561950684,2.93938231468201,46.2907791137695,1563.06994628906,0.0,45.3567276000977,0.0,59.1927146911621,14.0835390090942,0.0,0.0,0.714452743530273,8.34843254089355,0.0,,0.5,0.0,6.50120544433594,8.59684944152832,0.54921168088913,16.84375,0.5,11.1509618759155,-0.318835407495499,4.4887170791626
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,7.71349859237671,-0.103609539568424,16.3280620574951,1536.28918457031,2.33588099479675,0.134018659591675,1787.08056640625,1.64509081840515,1.0,4.30839014053345,1.0,0.0234984494745731,2507.5107421875,0.989488005638123,10.0,7.67780923843384,2666.365234375,0.515265464782715,1.0,2.0,1.0,1.05220520496368,5.86328792572021,2432.45239257812,4.58840990066528,0.0279508493840694,4.49943161010742,6.98256731033325,0.0,993.0,0.145252838730812,3.01444935798645,0.0,9.56938934326172,0.16666667163372,1.9277560710907,0.25,2.0,2.46885371208191,3.91424512863159,2.07462286949158,2.92173647880554,0.0,337.0,0.0555555559694767,1.0,0.0,0.0907718539237976,1.61715066432953,39.7489128112793,0.733301997184753,0.0,0.0,1.91883623600006,28.2318420410156,2.21772146224976,43.906063079834,1059.05004882812,0.0,48.3447151184082,0.0,43.8848533630371,13.7276496887207,0.333333343267441,1.0,0.707413196563721,7.54888582229614,0.81649661064148,46.5299987792969,0.0,1.0,6.05113124847412,8.69190216064453,0.423472315073013,18.3402652740479,0.5,15.5898456573486,-0.185796201229095,3.66609668731689
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.22684288024902,0.0924912318587303,13.5436058044434,1180.94067382812,2.1685688495636,-0.09268007427454,1337.33093261719,1.4793416261673,0.75,3.99583768844604,1.0,0.0607315376400948,1782.46008300781,0.801738023757935,4.0,5.77849531173706,2004.66821289062,0.354189842939377,,3.0,2.0,0.403632521629333,4.55618572235107,1867.35388183594,2.43504238128662,0.0,3.67804598808289,4.17402601242065,0.0,569.0,0.088229551911354,2.2061812877655,0.0,6.2009449005127,0.0680413842201233,1.09092390537262,0.135508760809898,,5.12322807312012,3.30192732810974,0.816229462623596,3.27953839302063,0.0,199.0,0.0240562614053488,,,0.0447789765894413,1.07702970504761,27.6216793060303,0.252697080373764,4.0,0.0,1.65428960323334,21.446569442749,2.10011291503906,26.8893165588379,1138.0400390625,,35.5335540771484,,36.8369598388672,11.9580812454224,0.0,1.0,0.773344218730927,6.6851634979248,0.25,29.5400009155273,0.0,,4.27240991592407,6.41050004959106,0.433464467525482,16.0555553436279,0.428571432828903,11.7720756530762,-0.272866606712341,3.13706588745117
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.76470589637756,0.133929923176765,13.2925291061401,1334.72875976562,3.02415728569031,-0.233697444200516,1662.33947753906,1.74781429767609,0.75,1.59933364391327,2.0,0.173172414302826,2409.38549804688,1.05126416683197,6.0,7.66134548187256,2202.01806640625,0.541323840618134,0.0,2.0,1.0,1.73357236385345,6.22451829910278,1665.06970214844,5.82714796066284,0.176776692271233,4.30947589874268,9.2583703994751,0.487938940525055,542.0,0.511588871479034,2.95137143135071,0.0,13.1276941299438,1.03428184986115,1.57623195648193,2.47626256942749,2.0,1.84957933425903,3.78929138183594,2.44306230545044,2.58640933036804,0.425698399543762,226.0,0.481943398714066,0.0,1.0,0.951298296451569,3.17748928070068,35.3344345092773,1.09219539165497,1.0,0.0,3.86199474334717,25.0662136077881,4.3005895614624,41.242805480957,655.049987792969,0.0,42.958797454834,0.0,43.4339790344238,11.4706544876099,0.25,2.0,0.818414568901062,6.40211963653564,0.0,,0.0,2.0,6.28722429275513,1.79389321804047,0.344547629356384,13.0050001144409,0.428571432828903,8.43566703796387,-0.163417145609856,4.51534080505371
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.93877553939819,-0.0841009095311165,12.8009653091431,2293.88208007812,6.59653854370117,-0.153267174959183,3031.349609375,4.82770586013794,1.0,0.900890529155731,0.0,0.0142642995342612,5338.248046875,3.05369520187378,4.0,8.77745246887207,5204.19580078125,1.55455756187439,0.0,0.0,2.0,2.70293641090393,7.15872097015381,2816.2841796875,8.76909351348877,0.324377715587616,5.42301988601685,15.9072532653809,0.179558381438255,388.0,2.69271945953369,3.6037712097168,0.0,26.2001781463623,0.786638617515564,2.03003001213074,2.36799788475037,7.0,0.0,5.08567523956299,2.61046195030212,0.0,0.137066692113876,166.0,0.685173511505127,0.0,0.0,2.18948459625244,9.21094512939453,70.9892730712891,2.42120456695557,0.0,0.0,16.0753898620605,32.6621627807617,26.106128692627,73.9405517578125,304.070007324219,0.0,144.78271484375,0.0,118.978088378906,13.3240051269531,0.0,2.0,0.558619022369385,7.55035066604614,0.0,0.0,0.0,0.0,8.28638744354248,1.0,0.302197933197021,12.055401802063,0.5,4.47979211807251,-0.00938520021736622,8.60579872131348
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,5.18559551239014,-0.177628308534622,10.7151784896851,776.630920410156,1.26468169689178,0.185659170150757,861.397155761719,0.750403881072998,1.0,3.59183669090271,1.0,-0.0368339642882347,1109.24572753906,0.359954923391342,6.0,4.42175436019897,1002.97418212891,0.132234662771225,1.0,1.0,1.0,0.582126975059509,2.827956199646,695.629150390625,2.51532387733459,0.0,2.205730676651,2.44182443618774,0.0,316.0,0.0600924119353294,1.2748931646347,0.0,3.46788930892944,0.0680413842201233,0.5791956782341,0.184195280075073,2.0,0.646330416202545,3.87917613983154,1.26007962226868,1.85053586959839,0.0,168.0,0.0240562614053488,1.0,0.0,0.0643754005432129,0.849579513072968,31.7489147186279,0.353553384542465,0.0,0.0,0.92309421300888,19.2318420410156,1.03878808021545,29.5739707946777,302.049987792969,0.0,31.6162414550781,0.0,27.5642414093018,8.84089851379395,0.5,1.0,0.953249633312225,4.60551023483276,0.666666686534882,46.5299987792969,0.0,1.0,3.51669716835022,1.65096366405487,0.414854943752289,12.0714282989502,0.5,6.58555555343628,-0.15866807103157,2.07590556144714
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,3.9375,-0.00648657139390707,6.56891393661499,463.039764404297,0.230205103754997,0.0625286996364594,444.935516357422,0.211977556347847,0.666666686534882,7.19999980926514,0.0,-0.0573898293077946,444.795806884766,0.0,0.0,1.32136726379395,293.127532958984,0.0,0.0,0.0,0.0,0.335410207509995,0.666666686534882,228.941986083984,0.577350258827209,0.0,0.666666686534882,0.333333343267441,0.0,74.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.81649661064148,0.0,0.0,56.0,0.0,0.0,0.0,0.0,0.167705103754997,21.6954574584961,0.0,0.0,0.0,0.0838525518774986,11.3642997741699,0.154426276683807,17.5062026977539,113.059997558594,0.0,9.94690418243408,0.0,7.67194080352783,5.68328142166138,0.0,2.0,0.445820510387421,2.59164071083069,0.0,149.360000610352,1.0,0.0,1.84164083003998,0.0,0.127752795815468,8.0,0.400000005960464,0.0,-0.081574983894825,0.522910177707672
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,25.0956726074219,-0.511655390262604,49.6367340087891,4781.43408203125,10.3356018066406,0.242509827017784,5630.22021484375,6.7848014831543,0.923076927661896,14.5880489349365,2.0,0.259362131357193,8122.3515625,4.0680136680603,4.0,23.9019260406494,9444.3603515625,2.3083975315094,5.0,12.0,20.0,3.93277454376221,19.3440189361572,10029.58203125,15.0467081069946,0.19832518696785,14.743631362915,24.0956211090088,0.0,20549.0,0.69092470407486,10.0000848770142,4.57831048965454,35.5588073730469,0.126311302185059,6.86442995071411,0.620830178260803,0.0,16.1263046264648,0.0,7.14507865905762,35.9142837524414,0.0,2593.0,0.0729258581995964,9.0,1.0,0.257648050785065,7.03544282913208,79.5259628295898,2.01844692230225,6.0,0.0,10.2175445556641,78.1329498291016,12.8930768966675,120.710205078125,18210.1796875,0.0,148.128128051758,0.0,161.290588378906,41.5266075134277,2.57018876075745,3.0,,23.4467678070068,7.85780143737793,,0.0,3.0,19.9492092132568,7.85652256011963,2.41405749320984,58.5696296691895,0.479999989271164,33.2530250549316,-1.02771043777466,14.0400400161743
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,8.99173545837402,0.0619498901069164,13.3804693222046,817.49853515625,1.1821516752243,0.0142170591279864,884.193603515625,0.748760044574738,0.857142865657806,5.68047332763672,3.0,0.10186567902565,1082.75354003906,0.382964849472046,3.0,5.45201110839844,1072.11938476562,0.19477005302906,0.0,4.0,2.0,0.231216385960579,3.80665445327759,891.766784667969,2.04044008255005,0.0,2.85095953941345,2.58874797821045,0.0,721.0,0.0246471762657166,1.79790842533112,0.142857149243355,3.03473854064941,0.0833333358168602,1.27131330966949,0.096225045621395,0.0,2.83364534378052,2.40685200691223,0.804737865924835,1.29867160320282,0.0,336.0,0.0215165745466948,2.0,0.0,0.0215165745466948,0.430390179157257,21.4578647613525,0.235702261328697,4.0,0.0,0.451420277357101,20.3249225616455,0.458333313465118,26.0400447845459,919.049987792969,0.0,27.7602214813232,0.0,23.9298534393311,10.6406850814819,0.142857149243355,2.0,0.761473953723907,5.98922491073608,1.06904494762421,,0.0,2.0,3.70395278930664,4.98904466629028,0.642045915126801,16.0555553436279,0.461538463830948,9.0792064666748,-0.395910680294037,2.08288264274597
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.24489784240723,0.119083762168884,10.1293916702271,766.474060058594,1.18822312355042,-0.367018163204193,889.276672363281,0.659703195095062,1.0,2.53439998626709,1.0,0.246673852205276,1091.3017578125,0.368951231241226,0.0,4.41835975646973,1053.43530273438,0.188490182161331,0.0,1.0,3.0,0.436728298664093,3.76251220703125,800.268310546875,1.94976723194122,0.0,2.16770505905151,3.41397762298584,0.0,306.0,0.0448895953595638,1.62332665920258,0.0,3.68028807640076,0.222222223877907,0.850607395172119,0.344829142093658,0.0,0.0,4.38093566894531,1.0157356262207,0.0,0.0,178.0,0.0853830575942993,0.0,0.0,0.0930871739983559,0.62560361623764,16.1599273681641,0.19245009124279,1.0,1.0,0.734743475914001,16.4956665039062,0.678908050060272,20.9632377624512,547.059997558594,0.0,21.6589641571045,0.0,21.0708179473877,7.6180419921875,0.0,2.0,0.836702227592468,4.55460119247437,0.0,,1.5,0.0,3.52444648742676,0.819827675819397,0.36295560002327,10.5155553817749,0.5,4.89979791641235,-0.150970920920372,1.93553447723389
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,18.5077667236328,-0.119252011179924,37.2664909362793,4053.92041015625,12.1254825592041,0.304907441139221,4873.24755859375,8.87255191802979,1.0,9.10374546051025,1.0,-0.143466517329216,7144.12158203125,6.41000366210938,1.0,19.882884979248,7900.41064453125,4.71031808853149,0.0,5.0,22.0,2.58977150917053,17.3329181671143,8123.552734375,9.6259937286377,0.0,13.3954973220825,16.4267921447754,0.174792468547821,11085.0,0.661710023880005,10.2548580169678,2.69164729118347,22.7113475799561,0.562429130077362,7.71327543258667,1.15940546989441,0.0,12.9379262924194,34.8324012756348,3.81543040275574,21.8418560028076,0.174792468547821,1859.0,0.498836576938629,7.0,1.0,0.919857561588287,6.30499792098999,59.330207824707,1.08385252952576,13.0,0.0,10.1143884658813,62.8120269775391,12.975754737854,92.1873321533203,13732.099609375,0.0,109.175727844238,0.0,117.448631286621,33.7061424255371,0.16666667163372,2.0,0.838832795619965,20.9154663085938,1.70726346969604,,0.0,2.0,17.816722869873,13.6295986175537,1.50054204463959,41.6288070678711,0.5,47.6883773803711,-0.788875102996826,14.7712125778198
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,8.16326522827148,-0.0226655192673206,18.9493827819824,1603.03796386719,3.1741464138031,0.0870278626680374,1894.60546875,1.51287472248077,0.857142865657806,4.37950420379639,1.0,-0.17551426589489,2511.3779296875,0.737823605537415,11.0,9.63742923736572,2329.46630859375,0.480643481016159,0.0,4.0,1.0,2.06621527671814,7.50839185714722,2065.29345703125,5.98103332519531,0.288675129413605,5.05591869354248,7.97088813781738,0.910683631896973,1791.0,1.00335776805878,2.95549368858337,0.200000002980232,8.71452522277832,1.1217850446701,2.33349704742432,1.34208381175995,0.0,4.30509662628174,4.77054214477539,2.71531772613525,4.86576175689697,0.866025388240814,567.0,0.601240515708923,2.0,0.0,0.560620844364166,4.26772594451904,28.6833953857422,1.13627588748932,0.0,0.0,3.899409532547,29.8266448974609,2.8157069683075,42.5973892211914,1951.0400390625,0.0,42.3726615905762,0.0,40.4799346923828,15.5228118896484,0.0,1.0,0.530386328697205,8.70123195648193,0.534522473812103,59.3199996948242,0.0,1.0,7.81001901626587,12.5511426925659,0.502260327339172,20.7270412445068,0.461538463830948,15.3599691390991,-0.24014288187027,5.60309886932373
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,3.40828394889832,-0.0151198050007224,7.56047773361206,588.423583984375,1.08658933639526,-0.108632676303387,652.109436035156,0.433317959308624,0.666666686534882,1.75,0.0,0.0678894370794296,824.450744628906,0.216540738940239,5.0,3.25214004516602,703.993286132812,0.0380355231463909,0.0,0.0,0.0,0.389826834201813,2.55553245544434,316.796356201172,1.53953051567078,0.0,1.23876953125,2.45907616615295,0.0,112.0,0.0818317085504532,0.652908384799957,0.0,2.35705637931824,0.0680413842201233,0.19245009124279,0.184195280075073,2.0,0.0,2.38110160827637,0.607487261295319,0.0,0.0,74.0,0.0240562614053488,0.0,0.0,0.0665826052427292,0.75816535949707,25.7854957580566,0.19245009124279,0.0,0.0,0.971701979637146,14.0696601867676,0.813612163066864,20.9731349945068,79.0299987792969,0.0,25.0427951812744,0.0,24.8331432342529,6.44705104827881,0.0,0.0,0.664060056209564,3.35151720046997,0.0,23.7900009155273,0.0,0.0,2.52286243438721,2.94168281555176,0.156838670372963,8.10000038146973,0.400000005960464,6.4474196434021,-0.0218074358999729,1.7045065164566
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,2.86127543449402,-0.103815689682961,13.0854215621948,2413.42651367188,7.61427307128906,-0.12751305103302,3243.2490234375,5.89081382751465,0.5,0.855424344539642,0.0,0.0828616917133331,5806.5712890625,4.16053533554077,4.0,9.63646221160889,5480.29931640625,2.56172347068787,0.0,0.0,2.0,2.75688409805298,8.21460342407227,3404.0166015625,9.02845096588135,0.324377715587616,6.56834268569946,16.5834712982178,0.279751896858215,448.0,2.70829272270203,4.79024696350098,0.0,27.8911323547363,0.970098853111267,3.16466569900513,2.74808025360107,6.0,0.0,7.38313722610474,2.68646693229675,0.0,0.230051502585411,198.0,0.845332324504852,0.0,0.0,2.54049110412598,9.48432064056396,64.2765197753906,2.41360354423523,1.0,0.0,16.9049129486084,32.7104225158691,28.0790271759033,74.0370788574219,535.059997558594,0.0,139.927490234375,0.0,113.313598632812,13.4745693206787,0.0,2.0,0.616876184940338,8.04552745819092,0.0,0.0,0.0,0.0,8.9014196395874,1.88988161087036,0.254131346940994,11.7959184646606,0.333333343267441,7.7707200050354,-0.00357348960824311,9.41585636138916
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.78559994697571,-0.00729036005213857,10.4138488769531,1284.7685546875,3.20356154441833,-0.105811543762684,1541.76293945312,2.00973010063171,1.0,1.8512396812439,2.0,0.178751662373543,2214.49047851562,1.21293890476227,5.0,5.68994283676147,1876.92956542969,0.850699126720428,0.0,1.0,0.0,0.875813603401184,5.03026342391968,1328.30102539062,2.43835973739624,0.0,4.19219064712524,3.9429612159729,0.096225045621395,341.0,0.0916666686534882,2.84533095359802,0.0,5.56265640258789,0.355904757976532,2.11367774009705,0.584163963794708,0.0,1.31037068367004,5.77347040176392,1.24401688575745,1.62648916244507,0.1875,203.0,0.280807912349701,0.0,0.0,0.280443072319031,1.4838535785675,28.7499504089355,0.16666667163372,0.0,0.0,2.09020113945007,24.6759738922119,2.26133227348328,44.8041610717773,319.049987792969,2.0,31.5877819061279,0.0,24.2846279144287,9.48421573638916,0.0,1.0,0.883607804775238,6.03607511520386,0.0,,0.333333343267441,1.0,5.46184968948364,1.65096366405487,0.312437683343887,10.1730108261108,0.5,7.05972480773926,-0.164254426956177,4.03639268875122
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,1.33333337306976,0.0278795715421438,3.5773503780365,284.861633300781,0.0,0.0,242.417053222656,0.0,1.0,,0.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.5250928401947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.577350258827209,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,98.2289352416992,0.0,0.0,0.0,0.0,16.2570877075195,0.0,83.5319900512695,4.03000020980835,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,0.515992939472198,2.92244052886963,0.0,0.0,0.0,0.0,4.79835081100464,0.0,0.113729648292065,4.0,0.5,0.0,-0.084744393825531,0.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,5.77777767181396,0.359437346458435,10.5520420074463,820.031860351562,1.23819923400879,-0.39618182182312,895.083557128906,0.682373344898224,1.0,4.3878116607666,0.0,0.28693875670433,1123.84509277344,0.463609933853149,0.0,3.63973236083984,1023.17156982422,0.144208952784538,0.0,4.0,1.0,0.533665716648102,3.40121817588806,886.213745117188,1.30262875556946,0.0,2.16166663169861,2.45553708076477,0.0,319.0,0.0,1.70418262481689,0.0,2.7310836315155,0.0680413842201233,0.670489072799683,0.164266422390938,1.0,0.819827675819397,2.38110160827637,1.10517168045044,3.46729731559753,0.0,166.0,0.0180421955883503,0.0,0.0,0.0365953594446182,0.485017627477646,23.5126934051514,0.0,1.0,2.0,0.697168111801147,17.6135902404785,0.655602872371674,25.9030170440674,718.059997558594,0.0,21.7315120697021,0.0,25.4038944244385,9.39012813568115,0.0,2.0,0.866917252540588,5.11545133590698,0.0,,4.0612621307373,0.0,3.60706901550293,0.0,0.360783010721207,12.0714282989502,0.5,1.07456994056702,-0.337742358446121,1.68543088436127
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,7.51300716400146,-0.00276222778484225,15.4578189849854,1633.5625,2.91906452178955,0.0342177674174309,1902.03674316406,1.80698800086975,1.0,4.48753452301025,0.0,0.0553606562316418,2643.697265625,0.958912312984467,10.0,6.95325899124146,2704.96557617188,0.684352219104767,0.0,1.0,0.0,2.2430944442749,5.71030807495117,2513.65771484375,3.37696051597595,0.420848786830902,4.30807209014893,5.78261709213257,0.0,932.0,0.326477825641632,2.70415639877319,0.100000001490116,7.50969409942627,0.16666667163372,2.21941924095154,0.214076176285744,3.0,2.95115184783936,3.34162521362305,2.20383214950562,1.8851683139801,0.0,376.0,0.0555555559694767,2.0,0.0,0.054755475372076,2.23351287841797,45.687198638916,0.38490018248558,0.0,0.0,3.58294439315796,29.1835803985596,4.0894718170166,61.3218421936035,949.049987792969,0.0,45.0387916564941,0.0,56.085033416748,13.9143295288086,0.0,0.0,0.67983466386795,7.43434476852417,0.0,18.4599990844727,0.0,0.0,6.88988399505615,8.69190216064453,0.43133157491684,17.3553714752197,0.5,15.6241292953491,-0.241818204522133,3.88025116920471
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,2.68698358535767,-0.100369319319725,13.5330152511597,2440.63012695312,8.34370040893555,-0.0783612951636314,3334.74438476562,6.72481441497803,0.5,0.79778391122818,0.0,0.0778457894921303,5913.23291015625,5.05574607849121,2.0,10.3291788101196,5680.6748046875,3.38407611846924,0.0,0.0,4.0,2.91401886940002,8.91876316070557,3583.46484375,9.5228672027588,0.324377715587616,7.42002296447754,17.3216762542725,0.319035589694977,520.0,2.77244281768799,5.76198387145996,0.0,29.225736618042,1.53473019599915,4.07086277008057,3.69101715087891,6.0,0.0,12.9486093521118,2.89746475219727,0.0,0.275412440299988,228.0,1.21997487545013,1.0,0.0,3.18710446357727,9.88798713684082,66.0509872436523,2.50705695152283,1.0,0.0,17.6573753356934,35.3746070861816,29.6060199737549,76.7012634277344,619.070007324219,0.0,143.923767089844,0.0,115.977783203125,13.8828172683716,0.0,2.0,0.68558406829834,8.51693153381348,0.0,12.5299997329712,0.0,0.0,9.5818338394165,0.0,0.419459044933319,11.6370506286621,0.333333343267441,4.0,-0.074646882712841,10.0797109603882
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,2.34375,-0.0220172274857759,5.91421365737915,346.570983886719,1.20267558097839,0.0825010687112808,337.362945556641,0.0,1.0,6.0,0.0,-0.0363313965499401,381.983642578125,0.0,0.0,1.0,188.636016845703,0.0,0.0,2.0,0.0,2.20710682868958,0.75,102.967315673828,0.75,0.5,0.0,1.0,0.0,46.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,1.0,2.44948983192444,0.0,1.56066012382507,0.0,0.0,38.0,0.0,0.0,0.0,0.0,1.06066012382507,15.0727415084839,0.0,2.0,0.0,1.55622899532318,8.6164779663086,0.400891870260239,10.1179227828979,319.019989013672,0.0,6.44227266311646,0.0,8.85521221160889,6.25521373748779,0.0,0.0,0.66730785369873,3.92310404777527,0.0,0.0,0.0,0.0,4.54182052612305,1.0,0.164992839097977,7.0,0.5,0.0,-0.106648869812489,1.46155202388763
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.61224508285522,0.144118443131447,8.81155490875244,784.076599121094,2.08011984825134,-0.0687424167990685,831.910400390625,1.43685436248779,0.75,3.515625,0.0,-0.00669821258634329,961.127075195312,0.983522832393646,0.0,3.44858479499817,1049.89172363281,0.418756365776062,0.0,4.0,4.0,0.223606795072556,2.5710232257843,608.254516601562,1.02022004127502,0.0,1.70877695083618,1.37377345561981,0.0,206.0,0.0559016987681389,1.19206821918488,0.0,1.54044008255005,0.0,0.485702246427536,0.0,0.0,1.51917147636414,0.0,0.402368932962418,0.333333343267441,0.0,130.0,0.0,0.0,1.0,0.0,0.577858865261078,19.2622108459473,0.117851130664349,7.0,0.0,0.825392305850983,16.1702175140381,0.962945997714996,21.2254848480225,709.030029296875,1.0,20.8344020843506,0.0,14.5020313262939,8.529953956604,0.0,1.0,0.731394648551941,5.74569129943848,0.0,,0.0,1.0,4.31544828414917,8.68816184997559,0.208221346139908,10.0833330154419,0.428571432828903,2.55709981918335,-0.177005678415298,2.9258987903595
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,9.08734703063965,0.0534510537981987,17.7422771453857,1505.16125488281,3.02591371536255,-0.342015713453293,1739.03552246094,1.62491834163666,0.833333313465118,4.60117721557617,1.0,0.544021427631378,2417.63452148438,0.915609657764435,5.0,8.79161262512207,2426.97827148438,0.490573167800903,0.0,4.0,4.0,1.21936345100403,6.72612142562866,2149.87646484375,4.75842714309692,0.144337564706802,4.59790468215942,7.37516307830811,0.117851130664349,1387.0,0.237589150667191,2.92516112327576,0.57235711812973,8.31999588012695,0.210300281643867,1.93724417686462,0.367546856403351,0.0,5.77135133743286,5.9316611289978,1.83119428157806,5.83828783035278,0.0481125228106976,437.0,0.0721687823534012,3.0,0.0,0.113803200423717,2.90659403800964,27.8178520202637,0.46597146987915,3.0,0.0,3.50545406341553,28.0445728302002,2.65460801124573,39.2625007629395,2257.06005859375,0.0,44.0101127624512,0.0,46.190746307373,15.1410646438599,0.0,1.0,0.778353750705719,8.41655445098877,0.75,,0.333333343267441,1.0,6.38476419448853,3.34538722038269,0.602609217166901,20.3136005401611,0.454545468091965,9.95123195648193,-0.282973170280457,5.20592308044434
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,11.5362663269043,-0.0349220894277096,17.2422771453857,1591.19213867188,3.84466648101807,-0.184261217713356,1750.13720703125,2.14187836647034,0.875,7.18367338180542,1.0,0.00995975360274315,2210.35717773438,1.45473980903625,4.0,6.73872137069702,2331.06860351562,0.847343504428864,0.0,5.0,5.0,0.999350070953369,5.82631206512451,2223.56665039062,2.55430054664612,0.0,3.69288873672485,4.82684516906738,0.0,1350.0,0.0581814795732498,2.64937853813171,0.0,5.99905204772949,0.0555555559694767,1.58150470256805,0.182469829916954,1.0,4.23978900909424,6.38240623474121,1.24198162555695,3.93523001670837,0.0,489.0,0.0360843911767006,1.0,0.0,0.0730204954743385,1.61959934234619,39.5239028930664,0.212690398097038,6.0,0.0,2.58987092971802,30.0072345733643,2.71071481704712,38.4522018432617,1895.06005859375,1.0,39.2750930786133,0.0,45.6403388977051,15.6354246139526,0.25,4.0,0.963180243968964,9.55563259124756,0.400000005960464,80.6999969482422,0.0,2.0,7.57154893875122,5.75488233566284,0.419388145208359,21.043478012085,0.466666668653488,13.1906394958496,-0.0960025191307068,5.01460123062134
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,9.62975788116455,0.186341911554337,17.5791397094727,1590.98645019531,3.08753371238708,-0.0424199961125851,1787.86242675781,2.13424253463745,1.0,6.68244552612305,0.0,-0.119259305298328,2380.26635742188,1.12639367580414,5.0,7.52967262268066,2302.57055664062,0.688834369182587,0.0,4.0,6.0,1.65282416343689,5.7846508026123,2025.26916503906,3.5387556552887,0.25,4.62201595306396,4.65104818344116,0.0,1515.0,0.277777791023254,2.99884748458862,0.965489387512207,5.66813182830811,0.16666667163372,2.08542537689209,0.218443363904953,0.0,6.1673264503479,2.10257887840271,2.33649563789368,2.88597559928894,0.0,519.0,0.111111111938953,3.0,0.0,0.0932705029845238,1.88816690444946,33.2256278991699,0.516346037387848,5.0,0.0,2.16108584403992,33.9975662231445,2.16405510902405,41.987621307373,2049.05004882812,0.0,42.4368362426758,0.0,40.8866729736328,15.0770893096924,0.0,0.0,0.849436104297638,8.88961791992188,1.10520946979523,63.9700012207031,0.0,1.0,7.49029874801636,10.4750785827637,0.485722661018372,20.3136005401611,0.5,12.3311290740967,-0.362083852291107,4.49201726913452
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,7.71349859237671,0.295601844787598,16.3280620574951,1349.99365234375,4.12018251419067,-0.150184988975525,1568.03271484375,1.95054578781128,0.833333313465118,4.30839014053345,1.0,0.0664825364947319,2202.57666015625,1.23035418987274,6.0,7.71520471572876,2285.8232421875,0.727717161178589,0.0,5.0,0.0,1.42041003704071,6.36672449111938,1905.16931152344,4.31266307830811,0.111803397536278,4.37340593338013,7.00342512130737,0.0,1075.0,0.147585853934288,3.2591712474823,1.85314404964447,8.79353618621826,0.113402299582958,2.07237887382507,0.335741549730301,1.0,3.3372859954834,7.13593721389771,2.05425262451172,3.42695283889771,0.0,385.0,0.0368140190839767,4.0,0.0,0.0788334086537361,2.48740100860596,45.3632659912109,0.393802672624588,2.0,0.0,3.54669260978699,40.1349906921387,3.33801746368408,55.0638046264648,1059.07995605469,0.0,61.4093551635742,1.0,52.1640510559082,14.8877849578857,0.0,3.0,0.895379424095154,9.64937591552734,0.759835660457611,,0.0,1.0,7.67352199554443,2.67153358459473,0.690035998821259,18.3402652740479,0.454545468091965,8.54165935516357,-0.507993102073669,5.73694658279419
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,9.27392292022705,0.0549070164561272,17.8111896514893,1380.96459960938,2.28197979927063,0.113902553915977,1579.04309082031,1.45859563350677,1.0,5.48960304260254,1.0,-0.0925586894154549,2129.37841796875,0.694022119045258,10.0,8.72774028778076,1959.07458496094,0.396189570426941,0.0,3.0,1.0,0.651771724224091,6.977623462677,1648.33483886719,3.52281475067139,0.0,5.49824476242065,4.9271297454834,0.096225045621395,1795.0,0.0348563715815544,3.54464077949524,1.18558597564697,6.51821565628052,0.355498850345612,2.67821574211121,0.55313503742218,1.0,2.34933185577393,6.3105092048645,1.7057853937149,2.53746485710144,0.0228217728435993,649.0,0.0875032991170883,3.0,0.0,0.107756264507771,0.999328017234802,36.9450874328613,0.25,1.0,0.0,1.17059195041656,32.2729339599609,1.23752963542938,47.5447273254395,1336.06994628906,0.0,44.9360733032227,0.0,39.0352897644043,14.4482574462891,0.0,3.0,0.893957853317261,8.0999402999878,0.854574024677277,70.7900009155273,0.0,1.0,5.61385011672974,5.89623022079468,0.81884217262268,19.7530860900879,0.5,15.9666213989258,-0.504295825958252,3.52623510360718
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,6.40582704544067,-0.0434490218758583,14.1125192642212,1767.25537109375,3.50111675262451,0.114865086972713,2106.3349609375,2.78763628005981,1.0,3.12244892120361,0.0,-0.0619923993945122,3012.64428710938,1.88708662986755,12.0,7.42314958572388,3159.61279296875,1.23440515995026,0.0,2.0,1.0,1.00248289108276,5.94272804260254,2657.23706054688,3.38791513442993,0.0,5.35469436645508,4.69767761230469,0.0,744.0,0.319504827260971,3.85489821434021,0.0,7.47892236709595,0.212027594447136,2.88574624061584,0.374451249837875,0.0,4.52629566192627,4.25141477584839,1.31061720848083,3.70326042175293,0.0,276.0,0.0897882133722305,0.0,2.0,0.196149662137032,2.30971956253052,26.847728729248,0.482896149158478,1.0,0.0,2.67976403236389,26.3366813659668,3.764084815979,38.8424377441406,1384.03002929688,1.0,42.9835205078125,0.0,35.0064659118652,13.0224313735962,0.0,0.0,0.675817728042603,7.78111124038696,0.0,,0.0,0.0,6.54452657699585,10.9025850296021,0.172241374850273,14.9173555374146,0.5,15.4046936035156,-0.105069108307362,4.99063062667847
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,11.8231449127197,0.0766535773873329,23.5348052978516,2615.98291015625,4.57508230209351,-0.0742662027478218,3158.73413085938,3.44843506813049,0.857142865657806,5.55555534362793,1.0,0.14710733294487,4672.23779296875,2.15418767929077,12.0,12.0767431259155,5420.6611328125,1.47931492328644,0.0,8.0,0.0,0.98686808347702,10.6349401473999,5398.64599609375,5.43442344665527,0.0,9.35653400421143,9.21645927429199,0.0,2882.0,0.221201434731483,6.97695541381836,0.142857149243355,15.0096607208252,0.239805370569229,5.64126348495483,0.583110213279724,0.0,8.65117359161377,21.5527992248535,2.02921557426453,10.6930046081543,0.0,698.0,0.0841758325695992,2.0,0.0,0.174879387021065,2.23819994926453,36.043384552002,0.659648358821869,3.0,0.0,3.29401206970215,38.3251991271973,4.55084323883057,55.0962257385254,3568.05004882812,0.0,64.3180313110352,0.0,67.7602233886719,20.0422172546387,0.0,1.0,0.785512566566467,11.686375617981,0.534522473812103,,0.125,1.0,8.31336688995361,10.734148979187,0.49361190199852,26.0740737915039,0.461538463830948,33.7646026611328,-0.286703169345856,6.05711126327515
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,6.07438039779663,0.355043709278107,12.1817979812622,999.094360351562,2.69900560379028,-0.244541853666306,1106.96276855469,1.41643667221069,0.800000011920929,3.76923084259033,0.0,0.0252142790704966,1447.74206542969,0.955671787261963,5.0,5.4685206413269,1386.08984375,0.682068347930908,0.0,1.0,0.0,1.30202662944794,3.59786796569824,1044.61938476562,3.1469931602478,0.111803397536278,2.32143664360046,4.06688451766968,0.0,457.0,0.102062076330185,1.56483840942383,1.5,3.82047152519226,0.0680413842201233,0.918375849723816,0.164266422390938,0.0,2.89319920539856,1.65096366405487,1.53326976299286,3.31403422355652,0.0,216.0,0.0240562614053488,3.0,0.0,0.0633399710059166,2.65207195281982,36.2293281555176,0.117851130664349,0.0,0.0,2.82376384735107,33.5265502929688,2.13525128364563,40.7328796386719,721.059997558594,1.0,38.8331260681152,1.0,28.1595859527588,12.2479257583618,0.0,0.0,0.916809499263763,8.38210678100586,0.0,94.8899993896484,0.0,0.0,7.03209018707275,1.65096366405487,0.433395177125931,14.0625,0.444444447755814,5.85380077362061,-0.390625298023224,5.3755087852478
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.34375,-0.113162949681282,5.11288404464722,216.849029541016,0.358319312334061,0.13036136329174,229.107192993164,0.084078885614872,1.0,1.1851851940155,1.0,-0.0509975180029869,260.798461914062,0.0185185186564922,0.0,2.05209517478943,100.654312133789,0.0,0.0,1.0,3.0,0.0680413842201233,1.41861128807068,39.8707580566406,0.492799282073975,0.0,0.492799282073975,0.594861328601837,0.144337564706802,43.0,0.0,0.20412415266037,0.0,0.20412415266037,0.102062076330185,0.0,0.102062076330185,0.0,0.0,0.0,0.20412415266037,0.0,0.039283711463213,44.0,0.0226804614067078,0.0,0.0,0.00925925932824612,0.106345199048519,8.54893779754639,0.0,0.0,0.0,0.100116394460201,7.99627590179443,0.0185185186564922,9.32836818695068,79.0199966430664,0.0,5.10656118392944,0.0,2.66418385505676,3.62589764595032,0.0,0.0,,1.91954565048218,0.333333343267441,30.2099990844727,0.0,1.0,1.13327074050903,3.30192732810974,0.315179973840714,5.14285707473755,0.5,2.82842707633972,-0.123790875077248,0.659336924552917
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,2.72000002861023,-0.0944367721676826,13.2485589981079,2325.69873046875,7.39456701278687,-0.0868241041898727,3141.54858398438,5.76122808456421,0.5,0.83044981956482,0.0,-0.169190511107445,5466.4765625,3.93559432029724,2.0,9.46549034118652,5422.49462890625,2.25379371643066,0.0,0.0,4.0,2.86007118225098,7.89039039611816,3179.0166015625,9.21731758117676,0.324377715587616,6.4073224067688,16.6110553741455,0.226050779223442,450.0,2.7668342590332,4.55419635772705,0.0,28.1779117584229,1.37237286567688,2.80892705917358,3.53014969825745,7.0,0.0,10.3828754425049,2.81774926185608,0.0,0.182427614927292,197.0,1.07180058956146,1.0,0.0,2.98768639564514,9.6491298675537,72.7637405395508,2.49078512191772,0.0,0.0,17.0198230743408,35.3263473510742,28.459321975708,76.604736328125,370.079986572266,0.0,151.378875732422,0.0,126.906349182129,13.7322540283203,0.0,2.0,0.609761774539948,8.02175521850586,0.0,,0.0,0.0,8.96680164337158,0.0,0.476218432188034,11.7959184646606,0.333333343267441,0.0,-0.0604964196681976,9.29954814910889
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.55999994277954,-0.0288949124515057,7.77602100372314,578.768005371094,1.66589295864105,0.0151210743933916,642.936950683594,0.580510377883911,0.333333343267441,2.28571438789368,0.0,-0.0129277408123016,873.716613769531,0.415213376283646,2.0,2.60683298110962,624.490844726562,0.0,0.0,3.0,2.0,1.49456429481506,2.82353281974792,376.789611816406,1.60760700702667,0.25,1.02022004127502,3.65504050254822,0.0,109.0,0.0,0.888071179389954,0.0,3.25038290023804,0.0589255653321743,0.0,0.235702261328697,0.0,3.57165241241455,0.5,1.78445708751678,2.40187382698059,0.0,70.0,0.0360843911767006,0.0,0.0,0.122984565794468,1.14101088047028,10.7744693756104,0.0,2.0,0.0,2.11472511291504,10.3320922851562,1.65225005149841,15.6641836166382,486.010009765625,0.0,11.6641836166382,0.0,10.3283681869507,6.8998122215271,0.0,2.0,0.649446964263916,3.69568800926208,0.0,17.0699996948242,0.0,1.0,3.97477006912231,1.5,0.124263778328896,8.10000038146973,0.25,4.1601676940918,-0.0354303121566772,1.81756365299225
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,3.23966932296753,0.00474289432168007,6.69023466110229,398.635314941406,0.603910386562347,0.000949233944993466,424.212524414062,0.368831038475037,1.0,2.0,0.0,-0.0266120228916407,507.394927978516,0.133322894573212,6.0,2.7127788066864,383.210327148438,0.0226804614067078,0.0,0.0,0.0,0.164266422390938,1.73736357688904,151.576354980469,0.901047587394714,0.0,1.37377345561981,0.937443673610687,0.0,90.0,0.0,0.686886727809906,0.0,1.06903564929962,0.0833333358168602,0.117851130664349,0.142258897423744,0.0,1.15470051765442,0.333333343267441,0.492799282073975,0.63245552778244,0.0,77.0,0.0277777779847383,1.0,0.0,0.027377737686038,0.257719904184341,10.1344566345215,0.0,0.0,0.0,0.228162154555321,9.8303689956665,0.194155588746071,11.9965543746948,252.020004272461,0.0,9.99655437469482,0.0,4.49827718734741,5.29499959945679,0.0,0.0,0.791590929031372,2.72241473197937,0.0,35.25,0.0,0.0,1.77315974235535,3.30192732810974,0.165842816233635,7.11111116409302,0.5,5.65685415267944,-0.0894230082631111,1.11580193042755
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,9.0740737915039,0.434124976396561,12.4413108825684,846.255432128906,3.03185987472534,-0.296094715595245,864.719360351562,2.16668128967285,0.833333313465118,7.86419773101807,1.0,0.043993778526783,946.649291992188,1.51986491680145,0.0,4.6312837600708,897.845947265625,0.960879385471344,1.0,3.0,1.0,0.527374505996704,2.20580697059631,728.679748535156,2.32490611076355,0.05592967197299,1.25796437263489,2.19573354721069,0.0,572.0,0.0,0.801126778125763,0.5,1.00084137916565,0.0,0.507341325283051,0.0,0.0,2.21705102920532,0.0,1.215451836586,0.550321221351624,0.0,260.0,0.0,2.0,0.0,0.0,1.0506591796875,37.3637847900391,0.0,4.0,1.0,1.03830122947693,34.5287055969238,0.658185184001923,38.7902221679688,849.080017089844,2.0,33.8709602355957,1.0,26.2208728790283,11.568244934082,0.111111111938953,1.0,0.66236400604248,7.30654335021973,0.942809045314789,128.529998779297,0.0,1.0,5.81087112426758,2.94168281555176,0.619730472564697,16.0,0.454545468091965,1.59054148197174,-0.526826977729797,4.6453914642334
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,18.5562133789062,0.0900684148073196,36.053466796875,4259.51806640625,6.65281009674072,0.00338905141688883,4974.62109375,4.62295722961426,1.0,11.2753019332886,0.0,0.018142132088542,7014.72900390625,2.68895220756531,24.0,17.6946544647217,7452.73193359375,1.8893837928772,2.0,6.0,1.0,2.14458537101746,14.1782999038696,7174.6376953125,9.18268394470215,0.0646305605769157,11.7683525085449,12.594898223877,0.0,11070.0,0.376815944910049,7.80030679702759,0.0,16.6603031158447,0.416666656732559,6.47599363327026,0.489859610795975,0.0,11.5299348831177,9.47722816467285,5.20675182342529,5.55773210525513,0.0,1794.0,0.143186122179031,0.0,3.0,0.170461356639862,3.86987400054932,67.9822845458984,1.36602544784546,4.0,0.0,4.62934112548828,74.1736373901367,5.17037343978882,92.9803619384766,6959.10986328125,0.0,95.3260955810547,0.0,93.827537536621,29.5560646057129,1.77920365333557,2.0,0.552463829517365,17.9908847808838,0.0,135.220001220703,0.0,4.0,13.9675970077515,0.0,0.655428171157837,41.1694107055664,0.5,47.9925193786621,-0.405217409133911,9.73105144500732
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,4.13265323638916,-0.0699492841959,9.06891441345215,320.873901367188,0.691696107387543,0.0819326117634773,334.27685546875,0.470166146755219,1.0,6.40000009536743,1.0,-0.0518928803503513,390.214263916016,0.153764322400093,0.0,2.48775053024292,296.321807861328,0.0,2.0,1.0,2.0,0.78572165966034,0.99401694536209,202.070739746094,1.95710682868958,0.0866458714008331,0.849679350852966,1.2663459777832,0.0,172.0,0.0215165745466948,0.5,0.0,1.49401688575745,0.0,0.0,0.0,0.0,0.81649661064148,1.0,2.12969565391541,0.447213590145111,0.0,96.0,0.0,0.0,0.0,0.0,0.600189387798309,20.1082782745361,0.235702261328697,2.0,0.0,0.415953755378723,18.8585510253906,0.436566859483719,19.4526996612549,374.059997558594,0.0,14.1803245544434,1.0,11.9146118164062,6.45099401473999,1.44224953651428,1.0,0.824596881866455,3.6778712272644,0.0,110.430000305176,0.0,2.0,3.14623141288757,1.0,0.424832373857498,11.0,0.5,2.14913988113403,-0.145805135369301,1.44459998607635
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,2.16659736633301,-0.0909023880958557,13.3259086608887,2594.73486328125,10.7377500534058,-0.083433449268341,3702.02880859375,9.60616397857666,0.5,0.556454539299011,0.0,0.00487554026767612,7049.88916015625,8.11858654022217,0.0,11.3044548034668,6667.2470703125,6.17511653900146,0.0,0.0,4.0,3.49854326248169,10.4902906417847,3439.91674804688,10.9981689453125,0.431528240442276,9.641770362854,21.5813236236572,0.332731068134308,487.0,3.65404272079468,8.33706760406494,0.0,39.3119506835938,1.81926953792572,6.49593925476074,5.06830549240112,6.0,0.0,15.1073951721191,3.24059462547302,0.0,0.299524575471878,218.0,1.60615527629852,1.0,0.0,4.93665933609009,12.5450944900513,66.0509872436523,2.95951294898987,0.0,0.0,24.64528465271,36.3746070861816,45.2098960876465,83.6529998779297,682.070007324219,0.0,157.730728149414,0.0,121.165084838867,13.8304109573364,0.0,0.0,,8.82083415985107,0.0,,0.0,0.0,10.5929927825928,0.0,0.448498070240021,10.6875,0.333333343267441,0.0,-0.0744523406028748,11.8798761367798
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,3.1640625,-0.05316162109375,7.68179845809937,590.447570800781,1.08810913562775,0.0537345707416534,676.504638671875,0.688445866107941,0.666666686534882,1.451247215271,1.0,-0.0138701153919101,898.187866210938,0.288767278194427,7.0,3.93315386772156,784.773254394531,0.136331960558891,1.0,0.0,0.0,0.203784748911858,3.25998306274414,408.595733642578,1.44017744064331,0.0,2.51337766647339,2.34362530708313,0.0,140.0,0.0330676548182964,1.37143313884735,0.0,3.03280854225159,0.151374712586403,0.810480415821075,0.27130451798439,0.0,0.0,2.38110160827637,0.538451671600342,0.0,0.0,99.0,0.0455728359520435,0.0,0.0,0.0585863515734673,0.427669137716293,12.1344566345215,0.164266422390938,0.0,0.0,0.560443699359894,12.6644620895386,0.575951874256134,17.1627388000488,251.020004272461,0.0,16.7162055969238,0.0,10.1624612808228,5.85852861404419,0.0,0.0,0.845885992050171,3.40477132797241,0.0,,0.0,0.0,2.35225987434387,6.28816270828247,0.139180034399033,7.63888883590698,0.400000005960464,8.30252838134766,-0.0531811341643333,1.6114194393158
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,10.518627166748,0.168061748147011,19.1564903259277,1804.31591796875,3.76683783531189,-0.08365797996521,2036.77319335938,2.75987672805786,0.857142865657806,6.84297513961792,0.0,0.001594407716766,2716.19311523438,1.45630633831024,5.0,8.24679946899414,2633.35693359375,0.880886435508728,0.0,6.0,5.0,1.64336168766022,6.59945154190063,2486.84521484375,3.76538276672363,0.144337564706802,5.44810819625854,5.82337999343872,0.0833333358168602,1838.0,0.0785050094127655,3.42977714538574,0.333333343267441,8.36481475830078,0.341746121644974,2.35743975639343,0.58547580242157,0.0,8.29400444030762,3.14734530448914,2.35205149650574,3.66860318183899,0.0360843911767006,551.0,0.135100573301315,2.0,2.0,0.190714806318283,1.98592889308929,35.1711349487305,0.302749425172806,7.0,0.0,2.76845836639404,33.5521278381348,3.27676630020142,48.5775451660156,2831.06005859375,1.0,48.7147789001465,0.0,44.4380416870117,17.5257148742676,0.0,1.0,0.828975439071655,10.2846794128418,0.63245552778244,,0.0,1.0,8.59356117248535,9.3908166885376,0.504750072956085,22.2908096313477,0.461538463830948,8.84151935577393,-0.359530836343765,5.25954675674438
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,12.3688888549805,-0.0902837142348289,17.0373229980469,1229.59497070312,2.53094530105591,0.398305952548981,1352.02099609375,1.64000129699707,1.0,7.42439746856689,0.0,-0.283496201038361,1695.08544921875,0.97466778755188,4.0,7.28209543228149,1634.99267578125,0.5744309425354,0.0,8.0,4.0,0.321975260972977,5.86873388290405,1428.64172363281,1.79911375045776,0.0,4.37867212295532,2.95090103149414,0.117851130664349,1767.0,0.0555555559694767,3.17443227767944,1.78301441669464,3.88759779930115,0.222222223877907,2.29109382629395,0.312285453081131,0.0,3.93795084953308,3.30192732810974,0.666666686534882,1.04504311084747,0.0294627826660872,644.0,0.0548540242016315,5.0,0.0,0.0733043998479843,0.736499011516571,27.8723449707031,0.16666667163372,11.0,0.0,1.02304577827454,28.3209190368652,1.18211340904236,34.0953903198242,2473.05004882812,0.0,32.8735809326172,0.0,30.9851036071777,14.9741163253784,0.0,0.0,0.830688774585724,8.99367046356201,0.0,46.1500015258789,0.0,0.0,5.85506391525269,14.9108333587646,0.837394177913666,20.3136005401611,0.5,11.9529457092285,-0.519023835659027,3.85796165466309
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,6.85714292526245,0.0511606745421886,16.6543369293213,1442.08056640625,3.14935350418091,-0.138853892683983,1700.81274414062,2.0194628238678,1.0,3.75308632850647,2.0,0.122402802109718,2239.48461914062,0.970782160758972,3.0,7.43176794052124,2048.52514648438,0.482651710510254,0.0,5.0,3.0,1.81525766849518,6.13484001159668,1889.79028320312,4.51125478744507,0.16666667163372,4.42717266082764,6.90394163131714,0.574761152267456,1112.0,0.311660498380661,2.44903612136841,0.0,8.90266704559326,1.19974839687347,1.5067173242569,1.58842551708221,0.0,4.64490032196045,9.35554885864258,2.4996120929718,10.9791650772095,0.458260327577591,413.0,0.636521816253662,1.0,0.0,0.700114965438843,2.7825973033905,24.3234062194824,0.55313503742218,2.0,0.0,3.17688488960266,24.3283672332764,3.44731330871582,34.7670211791992,1939.03002929688,0.0,34.6530113220215,0.0,35.4274826049805,14.232816696167,0.16666667163372,5.0,0.69714480638504,7.88996887207031,0.70710676908493,43.3699989318848,0.0,2.0,7.2760329246521,1.44224953651428,0.401483088731766,18.3402652740479,0.5,9.47784423828125,-0.188872843980789,4.78406667709351
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,8.203125,-0.0600395575165749,16.9662551879883,1793.91076660156,3.29059624671936,0.464929014444351,2062.84008789062,2.07146501541138,0.833333313465118,5.86419773101807,0.0,-0.301689743995667,2824.90795898438,0.90849369764328,0.0,6.37867116928101,2818.267578125,0.776970624923706,2.0,8.0,0.0,4.0584545135498,5.32336950302124,2660.89453125,4.30562496185303,0.841697573661804,4.01865530014038,6.83442640304565,0.0,1093.0,0.50311952829361,1.89236259460449,0.0,8.95526027679443,0.0833333358168602,1.57543420791626,0.096225045621395,6.0,0.0,0.200000002980232,3.30108642578125,0.0,0.0,368.0,0.0500000007450581,0.0,2.0,0.0577350258827209,3.22429609298706,71.2654113769531,0.82495790719986,4.0,2.0,4.90218544006348,36.0364608764648,5.57879543304443,93.1433334350586,834.119995117188,0.0,64.3285522460938,0.0,73.8994979858398,15.6244707107544,0.090909093618393,0.0,0.753067851066589,8.30953311920166,0.0,,0.142857149243355,0.0,9.16946220397949,4.58965730667114,0.807415962219238,20.0454540252686,0.454545468091965,4.25379085540771,-0.551313102245331,4.21295833587646
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,9.474609375,0.221353486180305,17.5102252960205,1752.31420898438,7.94208669662476,-0.109405919909477,1942.80236816406,4.06097221374512,1.0,8.08080768585205,0.0,-0.14921361207962,2543.615234375,2.92942762374878,6.0,6.36388301849365,2441.67797851562,1.95559465885162,0.0,6.0,2.0,3.12832951545715,5.47923421859741,2293.203125,3.78741121292114,0.371539771556854,3.17033576965332,6.46712684631348,0.0,1358.0,0.0830857455730438,1.83502876758575,0.5,6.43130207061768,0.102062076330185,1.1878776550293,0.0510310381650925,0.0,3.15294861793518,0.47247040271759,2.93808770179749,3.37373065948486,0.0,441.0,0.0320750139653683,2.0,0.0,0.0278125647455454,4.39034080505371,50.4915390014648,0.348461717367172,2.0,0.0,8.5475435256958,51.0366020202637,7.79833030700684,64.7498016357422,1703.08996582031,1.0,57.0192337036133,1.0,61.1504821777344,16.746898651123,0.5,0.0,0.83577811717987,12.3679504394531,0.571428596973419,140.210006713867,0.0,2.0,12.6274166107178,7.54321908950806,0.473808616399765,21.043478012085,0.5,4.20838594436646,-0.322112530469894,8.74738883972168
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,1.33333337306976,0.00320262531749904,3.5773503780365,162.377029418945,0.0,0.0,136.303680419922,0.0,1.0,,2.0,0.0,101.137573242188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.454568654298782,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.577350258827209,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,0.0,6.90347480773926,0.0,14.6162281036377,13.0200004577637,0.0,0.0,0.0,0.0,3.47489356994629,0.0,1.0,0.725713610649109,1.48744678497314,0.0,0.0,0.0,0.0,1.44464087486267,0.0,0.0571735762059689,4.0,0.5,0.0,-0.0317894145846367,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,2.33333325386047,-0.126361042261124,17.0,4164.9453125,15.9015398025513,-0.694082379341125,6187.4697265625,13.7587175369263,0.5,0.478709995746613,0.0,0.196705862879753,12246.8056640625,10.7297611236572,0.0,15.0,13292.548828125,7.26495933532715,0.0,0.0,2.0,5.75434112548828,13.75,6848.66748046875,19.625,0.888375282287598,11.8125,42.875,0.875,680.0,8.13638210296631,9.125,0.0,86.328125,3.5625,6.140625,11.3125,12.0,0.0,0.0,5.0,0.0,0.941946685314178,232.0,4.06130933761597,0.0,0.0,13.5892601013184,23.7589130401611,114.553039550781,6.40625,0.0,0.0,53.3493461608887,49.4208488464355,110.983833312988,133.881103515625,214.119995117188,0.0,318.319915771484,0.0,321.417358398438,18.6067218780518,0.0,0.0,0.588476479053497,10.3033609390259,0.0,0.0,0.0,0.0,13.6068620681763,0.0,0.602841317653656,14.3520708084106,0.333333343267441,0.0,0.102716021239758,17.2899150848389
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,11.1111106872559,0.112704828381538,12.9852809906006,1351.56762695312,7.20456600189209,-0.0732213258743286,1428.52685546875,5.49900245666504,1.0,9.67901229858398,0.0,-0.00128925079479814,1628.00305175781,4.75669145584106,0.0,4.15165042877197,1614.37170410156,2.57790398597717,0.0,6.0,6.0,2.46598482131958,2.78033018112183,1500.91467285156,1.43566012382507,0.503367066383362,1.81066012382507,2.03033018112183,0.0,616.0,0.0,1.46783006191254,0.0,1.88832521438599,0.0,0.640165030956268,0.0,0.0,5.55088710784912,0.0,0.926776707172394,0.0,0.0,236.0,0.0,0.0,0.0,0.0,4.35928630828857,41.8081436157227,0.0,9.0,0.0,6.61626863479614,41.0994491577148,6.42212295532227,53.7983322143555,1577.05004882812,3.0,38.7608604431152,1.0,38.7608604431152,14.117600440979,0.0,0.0,0.968055427074432,10.4593801498413,0.0,102.779998779297,0.0,1.0,10.1684284210205,8.99300861358643,0.161327794194221,17.0,0.5,0.0,-0.123489819467068,8.5757703781128
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.16666650772095,0.0750105679035187,5.69867038726807,200.170608520508,0.201184466481209,-0.0217447988688946,184.141876220703,0.0589255653321743,0.666666686534882,3.83999991416931,2.0,-0.00594064220786095,172.791488647461,0.0,1.0,1.47839784622192,132.582962036133,0.0,0.0,2.0,0.0,0.0481125228106976,0.696923434734344,74.7263870239258,0.492799282073975,0.0,0.20412415266037,0.40824830532074,0.0,50.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,2.0,0.0,0.288675129413605,0.81649661064148,0.0,45.0,0.0,1.0,0.0,0.0,0.0680413842201233,8.54893779754639,0.0,1.0,0.0,0.0580769516527653,6.99627590179443,0.0240562614053488,7.77074480056763,154.020004272461,0.0,5.99627590179443,0.0,3.33209204673767,4.30806064605713,0.0,1.0,0.741032481193542,2.10095357894897,0.5,26.2999992370605,0.0,1.0,0.956172466278076,0.333333343267441,0.272876739501953,7.0,0.400000005960464,1.41421353816986,-0.183973640203476,0.453263133764267
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0,-0.0950911492109299,3.41421365737915,65.5588302612305,0.0,0.0475455746054649,52.427791595459,0.0,0.5,4.0,0.0,0.0,31.4948768615723,0.0,0.0,0.5,11.8465032577515,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,5.54893827438354,0.0,2.0,0.0,0.0,3.66418385505676,0.0,2.66418385505676,69.0199966430664,0.0,1.77446901798248,0.0,0.0,2.30864071846008,0.333333343267441,0.0,0.55115020275116,1.13245558738708,0.0,40.4599990844727,0.0,0.0,0.447213590145111,1.0,0.19018229842186,4.0,0.333333343267441,0.0,-0.0475455746054649,0.100000001490116
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,6.71883678436279,0.00550627941265702,16.77565574646,1591.98449707031,2.50796866416931,0.0419515334069729,1917.74536132812,1.6502298116684,1.0,3.2544379234314,3.0,-0.178618982434273,2850.841796875,0.968025505542755,7.0,9.03110218048096,2884.02856445312,0.575622916221619,1.0,3.0,0.0,1.19766139984131,6.96611356735229,2399.91796875,6.05150079727173,0.0721687823534012,5.64990139007568,8.25958824157715,0.0833333358168602,1103.0,0.486524313688278,4.09504747390747,0.0,10.9515066146851,0.401780605316162,3.04514098167419,0.722153306007385,0.0,1.83213186264038,9.74804782867432,2.29106426239014,5.64735412597656,0.0279508493840694,380.0,0.113389797508717,0.0,0.0,0.170629993081093,2.66414952278137,26.4033718109131,1.17717695236206,0.0,1.0,2.55706739425659,26.99338722229,2.59386992454529,42.3460502624512,1258.06005859375,0.0,46.259937286377,0.0,40.2596130371094,13.122239112854,0.650697648525238,3.0,0.787394285202026,7.37435865402222,0.0,,1.14471423625946,2.0,6.1300048828125,5.08567523956299,0.537229537963867,17.8111991882324,0.5,11.0745363235474,-0.279238075017929,4.36907386779785
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,5.96982145309448,0.637030243873596,13.2840929031372,1162.88208007812,2.77497601509094,-0.697890937328339,1353.41906738281,1.87325382232666,0.800000011920929,2.96296286582947,0.0,0.460870683193207,1889.72033691406,0.83457738161087,0.0,6.46329498291016,1971.0439453125,0.564530789852142,0.0,0.0,6.0,0.725150883197784,5.35200119018555,1632.7919921875,3.42854905128479,0.0,4.05395364761353,5.68945217132568,0.0,571.0,0.167408898472786,2.16875624656677,0.0,8.391921043396,0.1474229991436,1.56949508190155,0.247386604547501,0.0,2.13494205474854,2.67269611358643,1.36779630184174,3.53277564048767,0.0,253.0,0.116495832800865,0.0,3.0,0.0866507217288017,1.4089457988739,20.9888896942139,0.524034321308136,5.0,0.0,1.9582142829895,21.4922218322754,2.30806422233582,31.3461742401123,1375.06005859375,0.0,34.9836082458496,0.0,33.5076141357422,11.3483715057373,0.25,2.0,0.90916758775711,6.55047798156738,0.0,,0.0,2.0,5.34208583831787,6.08364343643188,0.514278054237366,14.4099721908569,0.444444447755814,5.90705013275146,-0.511246204376221,3.77502131462097
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,7.85204076766968,-0.00453827995806932,14.4244394302368,1395.13159179688,2.6960437297821,-0.0465527698397636,1603.38793945312,1.83616948127747,0.800000011920929,4.25,0.0,0.0805032402276993,2179.7978515625,1.13809013366699,5.0,6.78417205810547,2161.46142578125,0.621197819709778,0.0,2.0,3.0,0.810895681381226,5.27333498001099,2056.40014648438,2.98497295379639,0.0625,3.87280654907227,4.78946590423584,0.144337564706802,791.0,0.100592233240604,2.6376621723175,0.0,5.70177936553955,0.185395404696465,1.68101370334625,0.176031038165092,1.0,2.45190572738647,0.333333343267441,1.24692618846893,0.31622776389122,0.0559016987681389,291.0,0.067306250333786,0.0,1.0,0.0651501640677452,1.53884994983673,29.1527061462402,0.216506347060204,6.0,0.0,2.09057855606079,24.308837890625,2.25679206848145,33.4543762207031,1384.05004882812,0.0,33.2329559326172,0.0,32.9735794067383,12.5803623199463,0.0,0.0,0.533372223377228,7.44285678863525,0.0,,0.5,0.0,5.68174505233765,15.7085065841675,0.292600810527802,16.3718814849854,0.444444447755814,7.76046514511108,-0.134140655398369,4.01101112365723
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,6.55401659011841,0.129867836833,11.2591485977173,714.447998046875,1.02977311611176,0.0344964899122715,777.054504394531,0.661624610424042,1.0,4.57142877578735,0.0,-0.14877849817276,975.557006835938,0.280906409025192,6.0,4.24269247055054,925.726928710938,0.140148222446442,,2.0,1.0,0.394378215074539,3.19405055046082,807.041687011719,1.59060096740723,0.0,2.59349179267883,2.25120639801025,0.0,384.0,0.0138888889923692,1.43630719184875,0.333333343267441,3.15562224388123,0.0833333358168602,0.910551369190216,0.117851130664349,,2.27924919128418,2.52506470680237,1.03025674819946,3.67871379852295,0.0,181.0,0.0277777779847383,,,0.0226804614067078,0.426767140626907,17.6833953857422,0.0833333358168602,0.0,1.0,0.534531712532043,16.9928302764893,0.584307789802551,22.8739528656006,690.039978027344,,21.2652988433838,,19.3249225616455,9.09767532348633,0.0,1.0,0.747979700565338,4.72455263137817,0.63245552778244,51.0499992370605,0.0,,3.22158408164978,3.96540641784668,0.423531085252762,13.0666666030884,0.5,5.91147565841675,-0.318206131458282,1.60436177253723
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,5.080078125,-0.0584108382463455,13.6209554672241,1419.07263183594,2.76896333694458,0.111133985221386,1752.99621582031,2.05566787719727,0.75,2.0,1.0,-0.0547018684446812,2705.52270507812,1.22985076904297,8.0,7.80737590789795,2844.12768554688,0.742888212203979,1.0,0.0,0.0,0.749529123306274,6.52194881439209,2330.67895507812,4.68410158157349,0.0279508493840694,5.64978790283203,8.30232620239258,0.0555555559694767,592.0,0.192184686660767,3.96457982063293,0.0,12.9808511734009,0.3961401283741,2.8076286315918,0.838492631912231,1.0,1.17609488964081,6.9158091545105,1.59689211845398,1.46086823940277,0.03125,231.0,0.153603240847588,1.0,0.0,0.269987106323242,1.65993511676788,29.0361614227295,0.80625718832016,0.0,0.0,2.54178547859192,24.2801055908203,3.3627781867981,38.3384017944336,682.039978027344,0.0,45.4412422180176,0.0,42.2206687927246,10.9390554428101,0.333333343267441,1.0,0.810883283615112,6.17243432998657,0.81649661064148,46.5299987792969,0.0,1.0,4.87391710281372,7.31527996063232,0.411497235298157,13.9591836929321,0.428571432828903,15.8463182449341,-0.200779139995575,3.69433355331421
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,2.25,-0.104217812418938,4.28445720672607,118.837448120117,0.0,0.0605579502880573,103.28035736084,0.0,0.5,4.0,1.0,0.0,86.870964050293,0.0,0.0,0.81649661064148,36.3786201477051,0.0,1.0,1.0,0.0,0.0645497217774391,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0731925070285797,14.2616920471191,0.0,1.0,0.0,0.0,6.61592149734497,0.0,7.39039039611816,29.0300006866455,0.0,7.86397123336792,0.0,0.0,3.19646215438843,0.5,1.0,0.514269709587097,1.58306801319122,0.0,37.2999992370605,0.0,1.0,0.794630408287048,0.0,0.270549327135086,5.0,0.333333343267441,1.0,-0.091614805161953,0.342947721481323
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,8.58950614929199,0.100383542478085,18.0161437988281,1299.99084472656,2.08136105537415,-0.339187115430832,1506.4951171875,1.0916188955307,1.0,4.80340242385864,1.0,0.233944743871689,2065.53198242188,0.558327436447144,11.0,8.74376392364502,2105.587890625,0.197711646556854,2.0,0.0,0.0,0.730771243572235,6.87813758850098,1697.06103515625,4.96643447875977,0.0,4.32848215103149,7.89537048339844,0.0,1412.0,0.136476889252663,2.93833780288696,0.0,10.1936092376709,0.113402299582958,1.44222116470337,0.388885170221329,2.0,0.0,13.0013074874878,2.08661222457886,0.0,0.0,469.0,0.0420984588563442,0.0,0.0,0.0928361415863037,1.34640765190125,47.7025985717773,0.690232276916504,0.0,2.0,1.65519380569458,32.5595397949219,1.68097031116486,51.3122634887695,409.100006103516,0.0,68.1340713500977,0.0,65.3027725219727,12.8779001235962,0.25,2.0,0.813540577888489,6.8028302192688,0.0,65.1800003051758,0.5,0.0,5.04849910736084,1.85314404964447,0.625495433807373,20.3136005401611,0.5,9.32117748260498,-0.258042871952057,3.30300855636597
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,3.9375,0.0623617954552174,6.56891393661499,203.990234375,0.142576977610588,0.0431462079286575,198.161087036133,0.0609845854341984,0.666666686534882,7.19999980926514,2.0,-0.2605941593647,200.573196411133,0.0,2.0,1.32136726379395,130.272674560547,0.0,2.0,0.0,0.0,0.105409257113934,0.666666686534882,86.5368957519531,0.577350258827209,0.0,0.666666686534882,0.333333343267441,0.0,74.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.81649661064148,0.0,0.0,56.0,0.0,0.0,0.0,0.0,0.0608580633997917,11.0978765487671,0.0,0.0,0.0,0.0304290316998959,8.32836818695068,0.0260308757424355,10.8773059844971,65.0400009155273,0.0,6.32836771011353,0.0,5.32836771011353,3.86562442779541,1.62865054607391,2.0,0.611787557601929,1.76614546775818,0.0,74.5999984741211,0.0,2.0,1.00980865955353,1.0,0.396464765071869,8.0,0.400000005960464,2.82842707633972,-0.204484328627586,0.368487298488617
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,10.7448015213013,0.00400251802057028,21.9992713928223,2923.73510742188,5.21079063415527,-0.118670113384724,3390.27392578125,3.13977861404419,0.875,5.88000011444092,1.0,0.0640123710036278,4695.83251953125,1.79381608963013,14.0,10.968523979187,4906.7021484375,0.836691796779633,1.0,1.0,0.0,1.78852033615112,8.81335258483887,4270.23974609375,5.61352157592773,0.0,7.25026226043701,8.4732894897461,0.0,2601.0,0.25381126999855,4.27510929107666,0.0,12.9008884429932,0.194444447755814,2.86817073822021,0.512657344341278,2.0,1.74820065498352,16.0930500030518,2.45419096946716,2.92665958404541,0.0,730.0,0.0694444477558136,0.0,0.0,0.239813357591629,3.00793099403381,268.971740722656,0.648548364639282,0.0,0.0,4.55041551589966,56.198055267334,5.61816167831421,94.2851104736328,1246.07995605469,0.0,115.252990722656,0.0,211.303253173828,21.3375396728516,0.25,1.0,0.545230507850647,11.5674877166748,0.0,73.120002746582,0.0,1.0,9.79166793823242,7.36047554016113,0.390258997678757,24.638671875,0.466666668653488,25.0875625610352,-0.127702385187149,6.53256034851074
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,8.79224395751953,-0.0373818501830101,17.8635959625244,1677.95056152344,2.79187536239624,0.0991633385419846,1937.14685058594,1.80444812774658,1.0,5.25848817825317,0.0,-0.0265794824808836,2656.61499023438,0.994552254676819,10.0,8.82699012756348,2537.41455078125,0.577572762966156,1.0,4.0,1.0,1.82741415500641,6.71840381622314,2399.11328125,4.35435676574707,0.288675129413605,5.1323390007019,5.71890115737915,0.144337564706802,1585.0,0.286509424448013,3.39340925216675,0.0,7.77762603759766,0.268728733062744,2.38040494918823,0.273001730442047,0.0,4.16700744628906,3.19322633743286,2.37289905548096,3.229984998703,0.0559016987681389,518.0,0.092127650976181,1.0,1.0,0.0730766803026199,2.03912138938904,27.6289024353027,0.719416081905365,2.0,0.0,2.18894863128662,29.1871910095215,2.42294049263,41.5986442565918,2316.05004882812,0.0,40.8707847595215,0.0,39.761058807373,15.0677423477173,0.0,0.0,0.802428185939789,8.6607780456543,0.333333343267441,,0.5,0.0,7.42247200012207,13.929573059082,0.39281564950943,19.7530860900879,0.5,15.3481311798096,-0.226131230592728,4.37214756011963
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,13.7786178588867,-0.0866265818476677,30.2334747314453,3285.08374023438,5.10788440704346,-0.072742260992527,3927.7880859375,3.46980285644531,1.0,7.37240076065063,0.0,0.0328629799187183,5774.7705078125,1.96815633773804,21.0,15.6627817153931,6160.71826171875,1.11830723285675,5.0,1.0,0.0,1.59280776977539,13.3328876495361,5528.416015625,8.66532325744629,0.0646305605769157,10.8570470809937,14.0799560546875,0.0,6510.0,0.346569418907166,7.96938610076904,0.0,20.1104774475098,0.32313871383667,5.7568564414978,0.670654773712158,0.0,0.0,17.2200527191162,4.69973373413086,0.0,0.0,1284.0,0.115264415740967,0.0,0.0,0.203464180231094,3.01424336433411,62.6656799316406,1.40011060237885,1.0,4.0,4.0197319984436,67.0589599609375,4.76975393295288,85.9731903076172,2634.14990234375,0.0,97.9801940917969,0.0,99.2177658081055,22.1047954559326,4.14433002471924,0.0,0.897014081478119,13.5235013961792,0.0,235.630004882812,2.06597971916199,4.0,10.4279823303223,14.1607027053833,0.765377283096313,33.3657836914062,0.5,33.4767951965332,-0.25816535949707,7.30266427993774
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.2925169467926,0.0747957304120064,9.58542156219482,627.574523925781,2.30530047416687,-0.230471298098564,765.050476074219,1.4118937253952,0.666666686534882,1.42687273025513,2.0,-0.0651848763227463,1135.61486816406,0.658945024013519,0.0,4.58645439147949,792.574035644531,0.268353790044785,2.0,0.0,4.0,0.490309447050095,4.35798358917236,622.208129882812,2.59816718101501,0.0,3.11465167999268,4.75414896011353,0.196418553590775,219.0,0.118469752371311,1.64103031158447,0.0,6.67388343811035,0.393471270799637,0.913166761398315,0.792919993400574,0.0,0.0,8.71337413787842,1.22222220897675,0.0,0.113402299582958,114.0,0.243633925914764,1.0,0.0,0.390577763319016,1.16286623477936,16.8723449707031,0.370370358228683,2.0,0.0,1.84171080589294,15.9925518035889,1.98326551914215,25.2056732177734,420.049987792969,0.0,20.3209190368652,0.0,25.0829792022705,6.84278678894043,1.62865054607391,2.0,0.645912230014801,4.22071313858032,1.0,,0.0,2.0,3.51837849617004,1.0,0.562406480312347,9.55102062225342,0.400000005960464,5.24148273468018,-0.202841833233833,2.84357500076294
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,7.71349859237671,-0.151938214898109,15.5267333984375,1437.76086425781,2.60523915290833,0.0573077611625195,1682.00402832031,1.87910950183868,1.0,4.11033010482788,0.0,0.123959191143513,2346.80395507812,0.993622481822968,10.0,7.57332277297974,2239.77001953125,0.623113214969635,1.0,4.0,2.0,0.755706489086151,6.40833139419556,1922.63122558594,2.86255145072937,0.0,5.58174180984497,4.70696258544922,0.078567422926426,1127.0,0.0716491192579269,3.70253801345825,0.0,7.01792287826538,0.363402307033539,2.8053081035614,0.63862419128418,0.0,2.21143198013306,6.93978643417358,1.44411730766296,2.48244976997375,0.03125,445.0,0.121585629880428,1.0,0.0,0.16661824285984,1.14926862716675,24.268913269043,0.224513411521912,2.0,0.0,1.51838481426239,25.6610164642334,1.85828101634979,35.8237571716309,1654.0400390625,0.0,35.4872283935547,0.0,32.0997619628906,12.9658279418945,0.0,0.0,0.595234572887421,7.685791015625,0.333333343267441,,0.125,0.0,5.8770694732666,9.50418376922607,0.343532621860504,16.84375,0.5,18.2741298675537,-0.121860705316067,3.68491554260254
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,10.7142858505249,0.124246083199978,15.6231098175049,1086.61706542969,1.7080545425415,0.0232594627887011,1184.26123046875,1.04990708827972,1.0,7.421875,0.0,-0.223575279116631,1449.57104492188,0.460962653160095,12.0,6.69850826263428,1346.48217773438,0.270337343215942,1.0,4.0,0.0,0.244948968291283,5.21305704116821,1118.65356445312,1.65431356430054,0.0,3.93696022033691,2.30929589271545,0.0,1386.0,0.0,2.28642749786377,0.476220309734344,2.65870952606201,0.185395404696465,1.69268429279327,0.19001992046833,0.0,1.3899552822113,1.25397157669067,0.901047587394714,0.522604525089264,0.0,555.0,0.0598527938127518,3.0,0.0,0.0357750318944454,0.409591197967529,25.4578647613525,0.0,3.0,1.0,0.508373141288757,25.6570148468018,0.490375965833664,32.7043228149414,1302.05004882812,0.0,29.7084789276123,0.0,24.6570148468018,12.4366445541382,0.0,1.0,0.83484035730362,7.09644603729248,0.646330416202545,60.2799987792969,0.0,0.0,4.33228826522827,14.6162824630737,0.571014583110809,18.3402652740479,0.5,12.4944868087769,-0.386050939559937,2.68315649032593
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,6.62993574142456,0.139837875962257,15.7840929031372,1404.41857910156,2.20586681365967,-0.0393577180802822,1663.48034667969,1.43291473388672,0.800000011920929,3.34710741043091,3.0,-0.150588676333427,2435.11645507812,0.846795797348022,3.0,8.000657081604,2433.14965820312,0.478606551885605,0.0,4.0,0.0,1.22873520851135,5.70330286026001,2037.5263671875,5.61083364486694,0.0721687823534012,4.36689805984497,7.51879787445068,0.0833333358168602,869.0,0.47219306230545,3.1152229309082,0.0,9.59394645690918,0.330933094024658,2.08949446678162,0.608193516731262,0.0,3.01406526565552,7.53310680389404,2.14877486228943,8.76936721801758,0.0279508493840694,304.0,0.0935308560729027,1.0,0.0,0.157329797744751,2.62235641479492,24.0433826446533,1.05398595333099,0.0,1.0,2.48522448539734,23.9931087493896,2.54020881652832,36.6813087463379,1344.05004882812,0.0,40.5396842956543,0.0,35.3183097839355,12.9813594818115,0.142857149243355,3.0,0.82101422548294,6.89924383163452,0.534522473812103,,0.5,2.0,5.78823328018188,1.65096366405487,0.53595107793808,17.3553714752197,0.444444447755814,8.07365989685059,-0.347445696592331,4.02589321136475
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,10.3469390869141,0.658267617225647,20.9493827819824,1792.52465820312,3.00996017456055,-0.63554322719574,2064.19897460938,1.8994026184082,1.0,7.98676729202271,0.0,0.588702917098999,2864.96875,1.02089488506317,5.0,8.503662109375,2855.40844726562,0.545308649539948,1.0,3.0,2.0,1.00482678413391,7.32618808746338,2720.92529296875,4.5286340713501,0.0514053702354431,5.22646951675415,7.57611083984375,0.0,2205.0,0.117655076086521,3.52724003791809,0.0,9.38411235809326,0.151374712586403,2.29579472541809,0.264858663082123,0.0,1.12862730026245,4.09288930892944,3.88125324249268,2.71335864067078,0.0,625.0,0.0486111119389534,1.0,0.0,0.0823836997151375,1.56826853752136,43.5317001342773,0.343443363904953,2.0,2.0,2.12781453132629,42.1333465576172,2.28614616394043,60.6787757873535,1645.13000488281,0.0,56.4076271057129,0.0,58.3582572937012,15.445704460144,0.94494080543518,2.0,0.850269377231598,8.90116310119629,0.412740916013718,,3.63872194290161,2.0,6.72618103027344,6.63197565078735,0.932417511940002,24.2711067199707,0.5,7.6848201751709,-0.762904047966003,4.36311006546021
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,4.296875,-0.0576232820749283,9.13782787322998,699.827697753906,1.28480136394501,0.0239135846495628,782.21923828125,0.825921177864075,0.75,2.25,0.0,-0.00718636950477958,1028.76110839844,0.273515462875366,6.0,4.00729942321777,965.876586914062,0.110772527754307,0.0,0.0,0.0,0.445177972316742,2.94267082214355,568.75390625,2.03365111351013,0.0,2.0565938949585,2.78993105888367,0.0,192.0,0.0771516785025597,1.00982761383057,0.200000002980232,3.54953527450562,0.0555555559694767,0.482896149158478,0.189678534865379,2.0,1.15470051765442,3.30192732810974,0.804737865924835,2.41710042953491,0.0,118.0,0.020833333954215,2.0,0.0,0.0642559081315994,0.86472499370575,28.9744453430176,0.235702261328697,0.0,0.0,1.02980756759644,17.2318420410156,1.18151795864105,25.1353168487549,268.040008544922,0.0,31.99928855896,0.0,26.3351039886475,8.23898410797119,0.0,0.0,0.758906960487366,4.01333904266357,0.0,18.4599990844727,0.0,0.0,2.93570041656494,0.333333343267441,0.366532981395721,10.0833330154419,0.428571432828903,5.65685415267944,-0.174161747097969,2.0169792175293
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,8.14404392242432,0.213571786880493,11.8031187057495,803.087219238281,1.16631376743317,-0.0671512931585312,851.584594726562,0.624105930328369,0.833333313465118,6.36999988555908,0.0,-0.0469579882919788,996.670837402344,0.297938764095306,6.0,4.33117723464966,879.089599609375,0.116120301187038,1.0,2.0,0.0,0.304342657327652,3.38026475906372,713.855102539062,1.12162148952484,0.0,2.29065799713135,1.73492097854614,0.0,537.0,0.0,1.44686317443848,0.0,1.96626496315002,0.0833333358168602,0.779138445854187,0.142258897423744,2.0,0.0,1.19055080413818,0.78147441148758,0.0,0.0,273.0,0.0277777779847383,1.0,0.0,0.043919637799263,0.370448738336563,33.3344345092773,0.0,2.0,1.0,0.448966205120087,21.232120513916,0.410016417503357,27.4010753631592,385.049987792969,0.0,24.6821365356445,0.0,23.6706695556641,9.79407691955566,0.0,1.0,0.858007609844208,5.31082391738892,0.5,41.8199996948242,0.0,0.0,3.35380482673645,7.45430564880371,0.396930009126663,14.0625,0.454545468091965,7.37723922729492,-0.332251310348511,1.86692380905151
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,7.69526624679565,-0.0471463613212109,13.6649255752563,1278.5595703125,2.22398972511292,-0.0450176931917667,1452.68029785156,1.3208122253418,1.0,4.5,2.0,0.000437161012087017,1912.169921875,0.793059766292572,8.0,6.12364768981934,1894.71276855469,0.329867243766785,0.0,0.0,1.0,0.621722519397736,5.11762857437134,1612.59521484375,2.16528463363647,0.0,3.84182238578796,3.54835987091064,0.0,720.0,0.0700673311948776,2.49677777290344,0.0,4.65950155258179,0.170103460550308,1.37137305736542,0.24753525853157,2.0,1.35788226127625,4.13085174560547,1.03125095367432,1.08274495601654,0.0,300.0,0.0489014610648155,1.0,0.0,0.0841508135199547,1.04687249660492,35.9199523925781,0.164266422390938,1.0,1.0,1.46475899219513,25.2875881195068,1.57182514667511,34.9699668884277,682.049987792969,0.0,37.2537956237793,0.0,41.8374404907227,11.8190212249756,0.0,1.0,0.7348792552948,6.4038782119751,0.0,,0.200000002980232,0.0,4.72640943527222,8.05471801757812,0.26328906416893,15.3900003433228,0.5,13.6343536376953,-0.076519750058651,3.08568215370178
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,6.62993574142456,-0.0542925596237183,15.8948230743408,1835.46459960938,3.19599485397339,-0.0322443544864655,2166.58520507812,2.09383940696716,1.0,3.34710741043091,0.0,-0.0217030700296164,3092.42138671875,1.20944762229919,10.0,8.32312965393066,3270.96704101562,0.629848182201385,2.0,0.0,1.0,1.22670710086823,5.84993171691895,2545.82104492188,5.35011386871338,0.0,4.48265647888184,7.32470655441284,0.0,860.0,0.398520827293396,2.89143300056458,0.0,11.3090038299561,0.090721845626831,1.63741481304169,0.427037388086319,6.0,0.0,16.1332454681396,1.98477494716644,0.0,0.0,286.0,0.0360843911767006,0.0,0.0,0.164400517940521,2.87041640281677,68.8254623413086,0.858600735664368,1.0,0.0,3.54094767570496,34.3746070861816,4.78059816360474,57.7492179870605,364.079986572266,0.0,88.6063537597656,0.0,76.0386962890625,14.5595951080322,0.16666667163372,0.0,0.805894315242767,7.71070098876953,0.0,40.4599990844727,0.0,0.0,6.5242166519165,0.595275402069092,0.291775077581406,17.3553714752197,0.5,10.9242362976074,-0.0473481863737106,5.06316947937012
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,2.0,11.7436246871948,0.0,0.0,5.85309076309204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.35998797416687,0.0,0.0,0.0,0.0,1.16618525981903,0.0,0.0,2.00999999046326,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.926039040088654,0.258198887109756,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.118922658264637,2.0,0.0,0.0,-0.0594613291323185,0.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,7.40816307067871,0.207857683300972,10.1568546295166,920.453491210938,7.65718603134155,-0.19646829366684,953.295166015625,4.77620124816895,1.0,6.12244892120361,0.0,0.125257968902588,1078.37683105469,3.56829428672791,0.0,3.0909903049469,1023.54962158203,1.16189503669739,0.0,6.0,0.0,2.19089031219482,2.38388347625732,869.674133300781,1.43566012382507,0.335410207509995,1.10355341434479,2.31066012382507,0.0,280.0,0.0,0.728553414344788,0.5,1.73299515247345,0.0,0.25,0.0,0.0,3.34758639335632,0.0,0.926776707172394,0.0,0.0,146.0,0.0,2.0,0.0,0.0,3.29203581809998,38.5826110839844,0.0,4.0,0.0,5.67750644683838,34.3139381408691,4.92355966567993,44.3260612487793,685.059997558594,2.0,34.389705657959,1.0,35.8325004577637,11.6607990264893,0.0,0.0,0.766610980033875,9.67852687835693,0.0,110.959999084473,0.0,0.0,9.97224903106689,1.47084140777588,0.324194967746735,13.0,0.5,0.0,-0.25776344537735,8.14529705047607
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,8.39273357391357,0.039333138614893,17.947229385376,1184.10607910156,2.04498720169067,0.091245673596859,1382.46472167969,1.43785881996155,0.800000011920929,5.5,1.0,-0.0441547483205795,1943.64770507812,0.70361715555191,5.0,6.88235902786255,2152.31225585938,0.347575187683105,0.0,5.0,0.0,0.838813781738281,5.42603302001953,2137.96752929688,4.830078125,0.0134987309575081,4.89762687683105,6.51092433929443,0.0,1078.0,0.114049226045609,3.61649513244629,0.0,10.3406858444214,0.0555555559694767,1.94220995903015,0.124002821743488,0.0,3.25857257843018,4.13085174560547,3.13522124290466,3.91424512863159,0.0,309.0,0.020833333954215,0.0,1.0,0.0383675172924995,1.25900554656982,31.6839733123779,0.851455628871918,2.0,0.0,1.68115901947021,27.7901458740234,2.1241626739502,44.4582748413086,863.099975585938,0.0,45.1969032287598,0.0,52.2169647216797,12.3845481872559,1.44224953651428,1.0,0.869960129261017,6.41943359375,0.0,71.5199966430664,0.0,4.0,4.84636640548706,1.88988161087036,0.468742489814758,21.043478012085,0.444444447755814,8.5908784866333,-0.213988929986954,2.94912719726562
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,2.34375,0.206535488367081,5.91421365737915,224.317779541016,0.33557802438736,-0.106848865747452,218.237945556641,0.0,1.0,2.66666674613953,0.0,0.0149754844605923,237.654052734375,0.0,0.0,1.91421353816986,155.851867675781,0.0,0.0,0.0,0.0,0.589073300361633,0.25,27.5131607055664,1.70710682868958,0.0790964961051941,0.0,1.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,34.0,0.0,1.0,0.0,0.0,0.91981852054596,20.6870937347412,0.0,0.0,0.0,0.488938212394714,20.7647323608398,0.0,20.2653427124023,154.050003051758,1.0,8.99843120574951,1.0,1.0,5.28974771499634,0.0,0.0,0.630530416965485,3.39047694206238,0.5,87.4300003051758,0.0,1.0,2.66997361183167,0.0,0.311242431402206,7.0,0.5,0.0,-0.270283311605453,1.75136542320251
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,3.3950617313385,0.281851977109909,8.55204200744629,614.731079101562,0.831776738166809,-0.290753066539764,701.56494140625,0.469137102365494,1.0,2.49307489395142,0.0,0.160171255469322,809.763977050781,0.238987594842911,0.0,3.35105729103088,699.65869140625,0.103508926928043,0.0,0.0,3.0,0.310001134872437,3.01319003105164,553.267578125,1.13807117938995,0.0,1.86326289176941,2.17271661758423,0.0,201.0,0.0,1.33633148670197,0.0,2.31975698471069,0.234708055853844,0.573766946792603,0.339345902204514,0.0,0.0,2.38110160827637,0.98559856414795,0.0,0.0,126.0,0.0801747217774391,0.0,0.0,0.0710250064730644,0.277726292610168,14.1599283218384,0.0,1.0,1.0,0.365296095609665,14.6618528366089,0.330557614564896,18.5722637176514,397.059997558594,0.0,14.8280382156372,0.0,14.8246688842773,6.43877744674683,0.0,3.0,0.8059783577919,3.7983021736145,0.0,,2.67269611358643,0.0,2.83387994766235,1.0,0.274559199810028,8.59171581268311,0.5,2.71847081184387,-0.257948398590088,1.30667591094971
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,8.22684288024902,0.201358571648598,13.4328746795654,1418.84057617188,8.21018314361572,-0.194342568516731,1551.7314453125,5.11293649673462,0.833333313465118,6.14400005340576,0.0,0.0954204350709915,1910.88977050781,4.05038070678711,6.0,5.23523759841919,1798.82666015625,2.44117069244385,,4.0,0.0,2.58399653434753,4.01741123199463,1452.2431640625,2.27692127227783,0.335410207509995,2.57637596130371,3.26561498641968,0.0,708.0,0.0,1.54124927520752,0.5,2.90467572212219,0.0833333358168602,0.836242616176605,0.142258897423744,,2.60468912124634,0.333333343267441,1.41957592964172,0.478091448545456,0.0,307.0,0.0277777779847383,,,0.0655177310109138,3.89029359817505,51.2953643798828,0.0,3.0,0.0,6.37894535064697,42.2656745910645,5.63368225097656,58.8993225097656,850.070007324219,,49.6327514648438,,46.1238098144531,14.3969869613647,0.0,0.0,0.681429505348206,11.1060810089111,0.0,110.959999084473,0.0,,11.2886247634888,5.32517290115356,0.341792225837708,16.0555553436279,0.454545468091965,5.51069116592407,-0.258440911769867,9.15103435516357
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,6.01171875,-0.0961565524339676,14.2756567001343,1881.42578125,4.54733562469482,0.0597569458186626,2310.60913085938,3.71890878677368,0.800000011920929,2.49343585968018,0.0,-0.08978271484375,3404.0927734375,2.40251278877258,10.0,7.9914379119873,3657.9609375,1.52427458763123,0.0,0.0,0.0,0.96083414554596,6.77163600921631,2892.39599609375,3.89331889152527,0.0,5.76115036010742,6.67327117919922,0.0,724.0,0.331546127796173,4.09578990936279,0.0,10.3786191940308,0.175925925374031,2.90776705741882,0.417773127555847,0.0,0.0,12.7624530792236,1.26256453990936,0.0,0.0,306.0,0.168402776122093,0.0,0.0,0.346851021051407,2.72970271110535,34.5244216918945,0.508714139461517,0.0,0.0,3.99146032333374,29.6756954193115,5.61305141448975,47.0190200805664,296.059997558594,0.0,65.8111114501953,0.0,53.3403434753418,11.6245155334473,0.200000002980232,6.0,0.828878462314606,7.48245429992676,0.0,,0.0,2.0,6.50081920623779,4.19578075408936,0.486324965953827,14.9173555374146,0.444444447755814,14.3636169433594,-0.114097781479359,5.86903953552246
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,1.0,338.374053955078,4.5,15.4143323898315,0.0,0.0,15.0307598114014,0.0,1.0,,0.0,0.0,14.0874357223511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,46.0090942382812,0.0,0.0,0.0,0.0,33.2377510070801,0.0,10.6468143463135,4.05000019073486,0.0,0.0,0.0,0.0,2.73203825950623,3.0,0.0,,0.948683321475983,0.0,86.25,0.0,1.0,0.0,0.0,1127.91345214844,5.0,0.5,0.0,-902.330749511719,0.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.34375,-0.00918847601860762,5.11288404464722,270.770050048828,0.427994102239609,-0.000699272553902119,280.435668945312,0.242140486836433,0.333333343267441,1.5,0.0,-2.80631793430075e-05,309.035888671875,0.0286887660622597,6.0,1.89384686946869,183.180419921875,0.0,,0.0,0.0,0.0745356008410454,1.30671286582947,28.9534301757812,0.40824830532074,0.0,0.901047587394714,0.433012694120407,0.0,42.0,0.0,0.20412415266037,0.0,0.40824830532074,0.102062076330185,0.0,0.102062076330185,,0.0,0.0,0.288675129413605,0.0,0.0,45.0,0.0320750139653683,,,0.0143443830311298,0.086066298186779,7.77446889877319,0.0,0.0,,0.0745356008410454,7.33209180831909,0.0573775321245193,8.66418361663818,127.01000213623,,5.66418409347534,,1.33209192752838,3.83396482467651,0.0,0.0,0.456960737705231,2.13429045677185,0.0,20.2299995422363,0.0,,1.33554911613464,6.08364343643188,0.0549920089542866,5.14285707473755,0.25,3.04182171821594,-0.0175801925361156,0.756193578243256
+InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,-0.000206869022804312,2.70710682868958,73.8623504638672,0.0,0.0,51.1632652282715,0.0,1.0,0.0,0.0,0.0,20.2006053924561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,46.6180801391602,0.0,0.0,0.0,0.0,7.81886053085327,0.0,7.75825214385986,2.01999998092651,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,0.642983555793762,1.20558726787567,0.0,23.7900009155273,0.0,0.0,0.439155042171478,0.0,0.11546678841114,3.0,0.5,0.0,-0.0575265251100063,0.0
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,11.7438020706177,0.0591758377850056,22.4743270874023,1492.07922363281,2.41224527359009,0.220341101288795,1724.41589355469,1.51451098918915,1.0,7.82840251922607,2.0,-0.616881966590881,2355.9091796875,0.757214725017548,10.0,9.75496673583984,2448.91479492188,0.423099100589752,0.0,4.0,0.0,0.782682538032532,7.43822765350342,2200.4296875,5.52587032318115,0.0134987309575081,5.98611402511597,7.19236278533936,0.0,2719.0,0.115710437297821,3.86503672599792,0.608220219612122,9.98253154754639,0.136082768440247,2.7624499797821,0.276854544878006,1.0,1.14099156856537,7.40534687042236,3.24673223495483,1.00009059906006,0.0,737.0,0.0481125228106976,3.0,0.0,0.0817336365580559,1.33146333694458,48.0001564025879,0.838727176189423,2.0,0.0,1.50493860244751,38.6269454956055,1.65050780773163,60.7958450317383,1066.11999511719,0.0,63.0229530334473,0.0,60.5966949462891,15.9510536193848,1.19526600837708,2.0,0.557071089744568,8.56147193908691,2.51648926734924,95.9700012207031,0.0,4.0,5.96944141387939,5.83003234863281,1.05155885219574,26.2539024353027,0.5,17.3613338470459,-0.558466255664825,3.79345273971558
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,10.222222328186,-0.0325442887842655,16.614673614502,1299.77062988281,2.09905982017517,0.085862934589386,1444.0517578125,1.38088130950928,1.0,6.68244552612305,2.0,-0.147970616817474,1817.96533203125,0.580627024173737,15.0,7.8858995437622,1673.28503417969,0.335092395544052,0.0,2.0,1.0,0.423495441675186,6.28005695343018,1398.55725097656,2.02338242530823,0.0,5.14185523986816,2.94320964813232,0.0,1693.0,0.0,2.82764840126038,0.608220219612122,3.75519585609436,0.287457466125488,1.98469686508179,0.262188702821732,0.0,2.22053337097168,2.21892499923706,1.10517168045044,1.32820665836334,0.0,638.0,0.0846979916095734,3.0,0.0,0.0459180399775505,0.594517946243286,26.6833953857422,0.0,1.0,0.0,0.725646257400513,28.3249225616455,0.755476355552673,37.2067565917969,1473.0400390625,0.0,34.0956687927246,0.0,27.3249225616455,13.4619693756104,0.0,0.0,0.719386041164398,7.82900428771973,0.0,40.5800018310547,0.0,0.0,5.29396677017212,16.9528312683105,0.483245104551315,18.7810649871826,0.5,15.897159576416,-0.255950272083282,3.24703359603882
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,10.7799997329712,0.20719438791275,16.4933528900146,1245.00085449219,2.02693772315979,-0.0427294597029686,1384.1923828125,1.26641654968262,1.0,6.42804956436157,2.0,-0.318189740180969,1746.57409667969,0.595686554908752,9.0,7.35468292236328,1744.67468261719,0.328884333372116,0.0,3.0,2.0,0.34552201628685,5.72011423110962,1535.60217285156,2.37849545478821,0.0,4.47736597061157,3.67015910148621,0.0,1340.0,0.0448895953595638,2.55774283409119,0.200000002980232,5.07293701171875,0.185395404696465,1.6691118478775,0.168393835425377,0.0,1.88038718700409,4.32963848114014,0.947694182395935,0.70085734128952,0.0,492.0,0.0598527938127518,2.0,0.0,0.050458237528801,0.689586639404297,26.0978755950928,0.248005643486977,4.0,0.0,0.850783288478851,25.9925518035889,0.878518044948578,33.5414886474609,1430.0400390625,0.0,35.317195892334,0.0,34.645565032959,13.1575727462769,0.200000002980232,2.0,0.907110452651978,7.69254112243652,1.26491105556488,52.5999984741211,0.0,2.0,5.09678745269775,16.0009994506836,0.550307333469391,19.3263893127441,0.5,16.7202339172363,-0.373200178146362,3.31069374084473
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.11111116409302,-0.000278649618849158,5.81999111175537,380.579162597656,0.713712811470032,-4.63812102680095e-05,395.764465332031,0.407100260257721,0.666666686534882,1.79999995231628,0.0,-2.44767352342024e-06,444.308013916016,0.123928338289261,5.0,2.30209517478943,321.839263916016,0.0453609228134155,,1.0,1.0,0.117851130664349,1.59538793563843,118.681030273438,0.492799282073975,0.0,1.10517168045044,0.594861328601837,0.0,64.0,0.0,0.348461717367172,0.0,0.492799282073975,0.102062076330185,0.144337564706802,0.0721687823534012,,2.00414514541626,0.0,0.20412415266037,0.5,0.0,60.0,0.0320750139653683,,,0.0226804614067078,0.253933906555176,8.0,0.0,1.0,,0.253933906555176,8.0,0.169289261102676,9.0,268.0,,7.0,,3.0,5.09385824203491,0.0,0.0,0.843566119670868,2.97134375572205,0.0,0.0,0.0,,1.83915197849274,7.73231601715088,0.00121357454918325,6.125,0.400000005960464,3.96540641784668,-0.000279268540907651,1.25107300281525
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,9.474609375,0.0593535155057907,16.8196258544922,1420.81787109375,3.05996179580688,-0.117039069533348,1595.26159667969,1.96998369693756,0.428571432828903,6.09418296813965,1.0,0.107999637722969,2066.02978515625,1.34899568557739,4.0,7.27757406234741,2217.919921875,0.786048769950867,3.0,1.0,10.0,0.64108020067215,6.30724716186523,2230.19287109375,2.87188720703125,0.0,4.09960126876831,5.10298681259155,0.0,1150.0,0.052069615572691,3.33329963684082,0.0,6.22625827789307,0.0555555559694767,1.81424129009247,0.182469829916954,0.0,1.95609426498413,6.89726161956787,1.61520767211914,1.86484360694885,0.0,392.0,0.020833333954215,1.0,0.0,0.0437819585204124,1.04144847393036,26.8723449707031,0.212690398097038,8.0,0.0,1.39559316635132,25.9925518035889,1.48693943023682,36.0953903198242,1994.05004882812,0.0,39.317195892334,0.0,45.3047866821289,13.6243925094604,0.92028933763504,1.0,0.753469526767731,8.40971183776855,0.970983564853668,,0.0,1.0,6.39900779724121,12.6762380599976,0.460017919540405,19.3263893127441,0.300000011920929,19.0980911254883,-0.217294499278069,4.32777738571167
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,8.74089527130127,0.165028631687164,16.1125202178955,1387.87707519531,2.23682713508606,-0.158543229103088,1542.56420898438,1.2901850938797,1.0,5.86419773101807,0.0,0.112170286476612,2000.84338378906,0.725323855876923,8.0,7.27881050109863,1882.27136230469,0.209164381027222,0.0,4.0,0.0,0.900179088115692,5.45541572570801,1428.86767578125,3.12910223007202,0.0,4.05596828460693,4.07780075073242,0.0,1261.0,0.0745356008410454,2.72839641571045,0.0,5.09798383712769,0.136082768440247,1.20028328895569,0.368390560150146,0.0,7.77146196365356,3.27389073371887,1.67076325416565,6.40648508071899,0.0,493.0,0.0481125228106976,0.0,1.0,0.117741622030735,1.28525996208191,23.079963684082,0.235702261328697,0.0,2.0,1.47128522396088,24.1632976531982,1.49078774452209,32.3847160339355,1654.03002929688,0.0,31.9942226409912,0.0,24.3570995330811,13.9604425430298,0.0,0.0,0.687974810600281,7.40329027175903,0.0,27.9599990844727,0.25,0.0,5.73448991775513,6.14065170288086,0.221172869205475,18.3402652740479,0.5,12.7102041244507,-0.186606049537659,3.46250462532043
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,9.46745586395264,0.29700893163681,19.5934944152832,1594.91943359375,2.88491129875183,-0.28104293346405,1875.72497558594,1.86367797851562,0.857142865657806,5.09342575073242,1.0,0.130621001124382,2650.70825195312,0.98779582977295,5.0,9.14730930328369,2735.28344726562,0.587563931941986,0.0,4.0,2.0,1.00164437294006,7.57652282714844,2494.30322265625,5.29610776901245,0.0,5.15545129776001,8.33028793334961,0.078567422926426,1687.0,0.207344710826874,3.44541645050049,0.0,11.1513414382935,0.303412228822708,2.49416971206665,0.617656052112579,2.0,1.50225532054901,10.0921936035156,2.25423812866211,3.23540425300598,0.0288675129413605,526.0,0.0925863832235336,1.0,2.0,0.147609978914261,1.94238328933716,49.3350105285645,0.768694400787354,2.0,0.0,2.34762477874756,35.3342971801758,2.77377724647522,55.9228210449219,1199.10998535156,0.0,64.8817825317383,0.0,67.1819458007812,15.3218173980713,0.111111111938953,2.0,0.744076907634735,8.43720054626465,0.471404522657394,,0.0,2.0,6.36074876785278,1.57780849933624,0.886712074279785,22.2908096313477,0.461538463830948,11.0652961730957,-0.559253811836243,4.33819580078125
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,11.9234399795532,-0.0151806613430381,22.4325103759766,1874.20678710938,3.28390169143677,-0.102268852293491,2135.89038085938,2.03958749771118,1.0,8.06584358215332,2.0,0.0556135140359402,2886.197265625,0.955175757408142,10.0,10.1158876419067,2660.28442382812,0.522760212421417,0.0,6.0,1.0,1.89100027084351,8.48501682281494,2360.06176757812,4.28997325897217,0.20412415266037,6.22382640838623,6.93486785888672,0.078567422926426,3340.0,0.12015949934721,3.89522290229797,0.400594353675842,8.57505989074707,0.453641355037689,2.68826079368591,0.590638935565948,0.0,6.40968894958496,4.62200021743774,3.11484742164612,5.37931966781616,0.0430331490933895,924.0,0.188332498073578,3.0,1.0,0.204523503780365,1.81360375881195,35.1778411865234,0.365856766700745,1.0,1.0,2.34572005271912,36.5707473754883,2.44044899940491,51.9783363342285,3166.07006835938,0.0,49.0339584350586,0.0,46.5877494812012,18.7400798797607,0.0,1.0,0.975184500217438,10.412296295166,0.543690204620361,,0.25,1.0,8.65423011779785,11.0891923904419,0.625993251800537,25.6198348999023,0.5,16.3088397979736,-0.283996939659119,4.82290697097778
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,6.40582704544067,-0.213711097836494,15.7151784896851,1220.27478027344,1.79952001571655,0.20729586482048,1399.18811035156,1.24403214454651,0.800000011920929,4.76470565795898,1.0,0.0475256852805614,1991.07641601562,0.64859277009964,4.0,6.53552770614624,1965.10925292969,0.346795320510864,1.0,3.0,0.0,1.05971682071686,4.00502729415894,1605.30102539062,6.36481714248657,0.0595393516123295,3.41095876693726,5.76384973526001,0.0,804.0,0.185758993029594,2.04468035697937,0.0,7.62014389038086,0.0555555559694767,1.35135185718536,0.189678534865379,0.0,2.00414514541626,4.32963848114014,3.42009282112122,5.36573028564453,0.0,280.0,0.020833333954215,0.0,0.0,0.0614002831280231,1.5284651517868,33.6772689819336,2.04636240005493,0.0,1.0,1.51105725765228,31.4720516204834,1.87703907489777,51.273250579834,709.090026855469,0.0,45.5094223022461,0.0,34.4396209716797,11.3666276931763,0.595275402069092,1.0,0.691609859466553,6.21756982803345,0.0,87.1399993896484,0.25,2.0,5.10458946228027,0.333333343267441,0.669961452484131,18.0499992370605,0.444444447755814,5.9111213684082,-0.306460589170456,2.9913158416748
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,2.34375,-0.0126671520993114,5.91421365737915,256.9697265625,0.102062076330185,0.000635935924947262,253.423736572266,0.0,1.0,2.66666674613953,0.0,-4.53322791145183e-05,292.965393066406,0.0,0.0,1.91421353816986,174.417388916016,0.0,1.0,2.0,1.0,0.525750935077667,0.25,24.9295864105225,1.70710682868958,0.079056940972805,0.0,1.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,1.20710682868958,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.626202881336212,7.77446889877319,0.0,1.0,0.0,0.272406101226807,6.33209180831909,0.0,8.99627590179443,214.009994506836,0.0,6.66418409347534,0.0,1.0,4.73167085647583,0.0,0.0,0.768234312534332,2.32294201850891,0.0,20.2299995422363,0.0,0.0,1.77174508571625,0.5,0.0844352319836617,7.0,0.5,0.0,-0.0301410686224699,0.999393343925476
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,4.24489784240723,-0.0144954202696681,10.930721282959,1007.70196533203,1.82686865329742,-0.0335677973926067,1140.0166015625,1.01926302909851,0.75,2.53439998626709,1.0,0.0521466694772243,1578.50500488281,0.72777646780014,0.0,4.69280290603638,1519.49462890625,0.466049015522003,0.0,3.0,1.0,1.72354829311371,3.51274609565735,1103.51623535156,3.39415693283081,0.288675129413605,2.06527900695801,5.17769384384155,0.0,284.0,0.292894273996353,1.25112187862396,0.0,6.40128183364868,0.0555555559694767,0.874857902526855,0.17817260324955,0.0,0.0,1.65096366405487,2.03544330596924,3.77047395706177,0.0,144.0,0.0186339002102613,0.0,1.0,0.0505042672157288,1.90344846248627,22.3421745300293,0.628930926322937,0.0,0.0,2.20140957832336,19.0563793182373,2.22962236404419,27.6357707977295,842.059997558594,1.0,31.883472442627,0.0,25.6315822601318,9.81225776672363,0.0,1.0,0.584425568580627,5.78068113327026,0.0,,1.0,1.0,5.33920860290527,0.0,0.268598765134811,12.0714282989502,0.428571432828903,0.0,-0.130628883838654,2.98600840568542
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,6.48148155212402,-0.251307457685471,16.0161437988281,1322.07177734375,2.38159418106079,-0.146527543663979,1593.6826171875,1.62139940261841,1.0,3.16534781455994,0.0,0.230812728404999,2329.41552734375,0.926616668701172,1.0,8.61163425445557,2463.5390625,0.529114484786987,5.0,0.0,12.0,0.687337934970856,7.13195848464966,2039.6943359375,4.74640226364136,0.0,5.547278881073,7.5570855140686,0.0,986.0,0.115376368165016,4.11344289779663,0.0,11.1309700012207,0.168957859277725,2.80223941802979,0.533011436462402,0.0,0.0,15.1241436004639,1.96120929718018,0.0,0.0,368.0,0.0618999414145947,1.0,0.0,0.11434417963028,1.31305491924286,27.4212837219238,0.62265956401825,0.0,0.0,1.70420050621033,26.6567363739014,2.05662989616394,41.3134727478027,834.070007324219,0.0,48.6331558227539,0.0,44.1858177185059,11.0940160751343,2.4663667678833,1.0,,6.34999465942383,1.41714465618134,127.449996948242,0.0,1.0,4.93372344970703,2.60102272033691,0.730861186981201,16.84375,0.5,15.9185342788696,-0.126953318715096,3.44985365867615
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,5.55765581130981,0.0228537023067474,12.4556655883789,737.714416503906,1.22511601448059,0.0647455826401711,857.123779296875,0.715298771858215,0.5,3.25,1.0,-0.147315219044685,1187.60485839844,0.334464758634567,4.0,5.15594100952148,1204.37585449219,0.112344652414322,1.0,1.0,0.0,0.46669140458107,3.84511208534241,920.047607421875,3.47864675521851,0.0,2.87405204772949,4.55761384963989,0.0,408.0,0.107677571475506,2.1725332736969,0.0,6.33161878585815,0.0555555559694767,0.786863386631012,0.151780605316162,0.0,0.666666686534882,5.45069169998169,1.63128232955933,2.30526971817017,0.0,158.0,0.020833333954215,0.0,0.0,0.0498838983476162,0.9360431432724,20.9523086547852,0.595967054367065,0.0,0.0,1.07178688049316,19.0445117950439,1.15734958648682,27.5937900543213,289.079986572266,0.0,29.4842166900635,0.0,28.8404808044434,8.12933444976807,2.07621812820435,1.0,0.611343741416931,4.05581760406494,0.0,112.360000610352,0.0,4.0,3.00028252601624,0.5,0.214048847556114,14.0625,0.333333343267441,5.67623996734619,-0.0482692793011665,2.02767515182495
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,7.30246925354004,0.20266580581665,11.8973407745361,1027.95495605469,5.14186000823975,-0.098823457956314,1107.3515625,3.25746941566467,1.0,6.22222232818604,0.0,-0.0204157624393702,1335.33129882812,2.11401557922363,0.0,3.92992234230042,1297.45678710938,1.00390303134918,0.0,6.0,4.0,2.09599328041077,2.86220788955688,1253.4677734375,2.12605309486389,0.16778901219368,1.53402709960938,3.61805701255798,0.0,386.0,0.0,0.853501558303833,0.0,3.96677088737488,0.0,0.34552201628685,0.0,0.0,4.15736055374146,0.25,1.50412690639496,3.19577169418335,0.0,164.0,0.0,1.0,0.0,0.0,3.26287221908569,34.4548568725586,0.0,3.0,0.0,5.44970560073853,34.3120613098145,6.20048666000366,46.8755722045898,1159.05004882812,2.0,37.5733680725098,1.0,36.1652183532715,12.2131633758545,0.0,0.0,0.716332018375397,7.98739242553711,0.5,86.7099990844727,0.0,1.0,7.9396915435791,0.56462162733078,0.284359306097031,15.0,0.5,2.21041893959045,-0.241308927536011,6.1216926574707
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,7.48611116409302,-0.0595823004841805,16.4493827819824,1611.57250976562,2.43786215782166,-0.00379008566960692,1881.17858886719,1.69425964355469,1.0,4.34567880630493,0.0,0.0678284093737602,2662.93310546875,0.939475119113922,14.0,8.17261028289795,2637.3544921875,0.576150417327881,2.0,0.0,0.0,0.790209114551544,6.48517751693726,2147.30981445312,4.14052724838257,0.0323152802884579,5.40375137329102,5.68380975723267,0.0,1236.0,0.131484463810921,3.66796112060547,0.0,7.66769027709961,0.225659012794495,2.82216215133667,0.366992384195328,0.0,0.0,5.63006162643433,2.38902163505554,0.0,0.0,453.0,0.0769646093249321,0.0,0.0,0.103810988366604,1.33779466152191,32.9456062316895,0.652834713459015,0.0,2.0,1.52228581905365,35.3634338378906,1.74407553672791,44.3205490112305,863.070007324219,0.0,44.0454406738281,0.0,38.0454406738281,12.245964050293,1.5,0.0,0.821185827255249,7.45955228805542,0.0,107.699996948242,1.0,2.0,5.62574052810669,10.8801965713501,0.330427646636963,17.8111991882324,0.5,17.2312812805176,-0.121894910931587,3.73855066299438
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,5.61224508285522,0.239044800400734,9.61288452148438,666.173950195312,3.07140851020813,-0.154271006584167,704.431762695312,1.79480946063995,0.75,4.59183692932129,1.0,-0.135061085224152,833.663330078125,0.954594135284424,0.0,3.64472055435181,724.608337402344,0.212132036685944,1.0,1.0,0.0,2.26160097122192,1.40253889560699,475.894866943359,2.32490611076355,0.335410207509995,0.901047587394714,2.09136271476746,0.0,218.0,0.0,0.594861328601837,0.5,1.24075376987457,0.0,0.144337564706802,0.0,0.0,0.825481832027435,0.0,1.215451836586,0.814325273036957,0.0,120.0,0.0,2.0,0.0,0.0,4.25147008895874,32.5893135070801,0.0,1.0,1.0,3.88547134399414,30.6388301849365,1.85276019573212,38.5858688354492,397.070007324219,1.0,30.2580890655518,1.0,17.4464111328125,9.70916080474854,0.0,1.0,0.737047791481018,7.31228303909302,0.400000005960464,118.25,0.0,0.0,8.24953651428223,0.0,0.478371769189835,12.0,0.428571432828903,1.0,-0.358653157949448,6.72856330871582
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.63265311717987,0.0383092723786831,4.40577745437622,306.804779052734,0.597213566303253,-0.00447946460917592,315.960357666016,0.150000005960464,0.5,0.979591846466064,0.0,0.0,352.726928710938,0.0,0.0,1.64384686946869,90.0037307739258,0.0,0.0,2.0,0.0,0.150000005960464,1.12993609905243,0.0,0.40824830532074,0.0,0.288675129413605,0.433012694120407,0.144337564706802,26.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0559016987681389,29.0,0.0750000029802322,0.0,0.0,0.0,0.212132036685944,12.847728729248,0.0,2.0,1.0,0.224999994039536,8.33452606201172,0.0,11.9192867279053,114.029998779297,0.0,5.33957052230835,0.0,0.0,4.20306777954102,0.0,1.0,0.734724938869476,2.31420826911926,0.0,63.189998626709,0.5,0.0,1.55571103096008,1.0,0.155081227421761,4.16666650772095,0.333333343267441,1.0,-0.111370421946049,0.956023514270782
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,7.30246925354004,0.137566208839417,11.0960121154785,780.186218261719,1.15537774562836,-0.115240670740604,824.640808105469,0.664107263088226,1.0,6.22222232818604,0.0,0.06144829839468,956.5380859375,0.312156647443771,5.0,3.90781426429749,815.356872558594,0.160451516509056,0.0,1.0,1.0,0.252519905567169,3.15339183807373,658.674743652344,1.03950572013855,0.0,1.91163158416748,1.61026334762573,0.0,450.0,0.0,1.05016076564789,0.0,1.32316255569458,0.102062076330185,0.652908384799957,0.0721687823534012,0.0,0.0,0.825481832027435,0.901047587394714,0.0,0.0,235.0,0.0320750139653683,0.0,0.0,0.0226804614067078,0.330944657325745,16.7999401092529,0.0,2.0,0.0,0.378841519355774,16.1632976531982,0.292058408260345,20.3261127471924,690.049987792969,0.0,16.1632976531982,0.0,15.1046934127808,8.37831497192383,0.0,2.0,0.800018429756165,4.65646553039551,0.0,97.7799987792969,0.5,0.0,3.07605028152466,9.56307411193848,0.183363944292068,13.0666666030884,0.5,5.81609010696411,-0.162602126598358,1.8179452419281
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,18.3673477172852,0.124197535216808,19.6231098175049,1303.87524414062,2.90082335472107,-0.0349373295903206,1337.68701171875,1.89997231960297,0.899999976158142,15.7526750564575,2.0,0.0354279801249504,1472.62731933594,1.04085147380829,0.0,6.8658275604248,1475.82543945312,0.427991777658463,0.0,6.0,12.0,0.526099443435669,4.40548419952393,1392.97229003906,1.80209517478943,0.0,3.22417974472046,1.96531772613525,0.0,2351.0,0.0,2.0799458026886,0.142857149243355,2.02986979484558,0.0,1.09640455245972,0.0,0.0,8.03979301452637,1.06664621829987,0.98559856414795,2.24943399429321,0.0,720.0,0.0,2.0,0.0,0.0,1.03025674819946,29.0978755950928,0.0,14.0,0.0,1.02661406993866,26.9925518035889,0.912182211875916,31.5414905548096,3839.0400390625,0.0,32.3209190368652,0.0,31.3209190368652,17.6871891021729,0.142857149243355,2.0,0.894692957401276,10.8788709640503,1.06904494762421,52.5999984741211,0.0,2.0,7.40613651275635,16.182544708252,0.536209285259247,26.0,0.473684221506119,12.4563493728638,-0.334569275379181,5.05840015411377
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,4.24489784240723,-0.0752719342708588,11.0414514541626,1083.04675292969,2.02002215385437,-0.122439339756966,1269.25231933594,1.01001107692719,0.5,2.02040815353394,0.0,-0.0322349928319454,1798.45141601562,0.458130538463593,6.0,5.3014235496521,1833.33618164062,0.13349212706089,0.0,0.0,0.0,0.801852881908417,3.83057880401611,1116.6455078125,3.83057880401611,0.0,2.21158576011658,6.0276346206665,0.0,268.0,0.394132077693939,1.1485595703125,0.0,8.44773578643799,0.0370370373129845,0.42459636926651,0.206568524241447,5.0,0.0,9.1254653930664,1.4066948890686,0.0,0.0,128.0,0.015625,0.0,0.0,0.0955731347203255,2.38675689697266,54.4726943969727,0.683855593204498,0.0,0.0,3.18857359886169,25.0318050384521,4.06783056259155,42.2883987426758,14.0799999237061,0.0,81.9136734008789,0.0,78.7167434692383,9.93317699432373,0.5,0.0,0.488642752170563,4.92348861694336,0.0,34.1399993896484,0.0,2.0,4.0654501914978,0.0,0.229722589254379,12.0714282989502,0.333333343267441,0.0,0.0272514652460814,3.62600493431091
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,7.51300716400146,0.360644429922104,14.6564893722534,1506.81665039062,2.89336085319519,-0.303841650485992,1748.44152832031,2.03223919868469,0.857142865657806,4.26035499572754,0.0,0.231905117630959,2365.98657226562,1.24576437473297,12.0,7.34465789794922,2143.92236328125,0.816305100917816,1.0,0.0,0.0,0.657960414886475,6.01191520690918,1800.95959472656,2.47339200973511,0.0,4.795569896698,3.8482882976532,0.096225045621395,1035.0,0.020833333954215,3.18878483772278,0.0,4.91855812072754,0.374227613210678,2.48748064041138,0.487523853778839,0.0,0.811975300312042,4.70796251296997,1.23438096046448,1.12478840351105,0.0360843911767006,442.0,0.113935373723507,1.0,0.0,0.153978303074837,1.13754570484161,29.7566547393799,0.0833333358168602,0.0,1.0,1.55003809928894,28.3329582214355,1.71054637432098,41.305248260498,1024.06005859375,1.0,37.171085357666,0.0,32.3316383361816,12.2235727310181,0.0,1.0,0.831657648086548,7.26859760284424,0.5,,1.5,0.0,5.57644748687744,9.22886180877686,0.412265479564667,15.8790168762207,0.461538463830948,12.3759098052979,-0.400818735361099,3.97399973869324
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,4.03292179107666,0.0288239698857069,11.9746913909912,1275.19543457031,2.68509030342102,-0.0950807183980942,1500.52685546875,1.65385806560516,0.75,3.02972650527954,0.0,0.0345759019255638,1943.4736328125,0.713439524173737,5.0,4.56915760040283,1755.93395996094,0.465789467096329,0.0,2.0,1.0,2.92533493041992,4.23251533508301,1671.271484375,2.71907210350037,0.56646341085434,3.02530527114868,5.12033081054688,0.0,422.0,0.0897791907191277,1.53140902519226,0.0,7.11767816543579,0.451057553291321,0.905484139919281,0.719786286354065,5.0,0.0,1.5,2.89213728904724,0.0,0.0,187.0,0.239314198493958,1.0,0.0,0.358774691820145,1.85770428180695,55.3382377624512,0.216506347060204,2.0,0.0,3.40512537956238,27.4228706359863,4.19068765640259,61.4646072387695,336.059997558594,0.0,35.6584358215332,0.0,59.6902694702148,11.7239799499512,0.0,0.0,0.756635546684265,6.37024402618408,0.0,,0.0,0.0,7.12198448181152,3.5395290851593,0.352139979600906,12.4567470550537,0.428571432828903,7.58543252944946,-0.152213901281357,3.06044721603394
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,7.69526624679565,0.405420958995819,14.4662551879883,1049.50805664062,2.59409713745117,-0.176020309329033,1150.36511230469,1.21840238571167,1.0,5.47919130325317,0.0,-0.0648840069770813,1488.306640625,0.812628924846649,5.0,5.51601457595825,1451.59204101562,0.385160058736801,0.0,5.0,1.0,0.891286194324493,4.93580198287964,1271.87658691406,2.866854429245,0.0228331927210093,2.7502920627594,5.26436519622803,0.0,738.0,0.102062076330185,2.05519866943359,0.5,5.40619039535522,0.0680413842201233,1.06612694263458,0.164266422390938,0.0,4.24505424499512,1.89484846591949,1.9415180683136,4.96909332275391,0.0,289.0,0.0240562614053488,2.0,0.0,0.0633399710059166,1.48969662189484,33.4615631103516,0.117851130664349,1.0,0.0,2.05764985084534,32.4831008911133,1.73209011554718,39.388542175293,1339.06005859375,1.0,42.2247505187988,1.0,36.9753074645996,13.1371536254883,0.0,0.0,0.899921596050262,7.87600564956665,1.0,82.6699981689453,0.0,1.0,5.69394445419312,1.93097877502441,0.444013297557831,17.0526313781738,0.5,6.11400985717773,-0.440693289041519,3.67634153366089
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,13.6930475234985,-0.0672165527939796,25.5872116088867,2124.35913085938,3.43300366401672,0.291839957237244,2447.35620117188,2.23324537277222,1.0,8.77198314666748,1.0,-0.322464466094971,3305.8134765625,1.20035684108734,16.0,11.8141860961914,3428.24951171875,0.622400879859924,0.0,3.0,2.0,1.20931839942932,9.32054233551025,3203.98608398438,5.99612665176392,0.0134987309575081,7.36962747573853,8.18830871582031,0.0,4160.0,0.199823915958405,4.78556680679321,0.200000002980232,10.7099618911743,0.253436774015427,3.23324394226074,0.329381465911865,1.0,3.13917946815491,10.8246412277222,3.35943198204041,4.68361234664917,0.0,1011.0,0.0839090570807457,2.0,0.0,0.0918058082461357,1.99712836742401,50.2622680664062,0.866504967212677,0.0,0.0,2.18428802490234,42.8561096191406,2.40214872360229,66.4170913696289,2291.09008789062,0.0,69.3166122436523,0.0,66.4940414428711,19.5999984741211,0.0,1.0,0.861746847629547,11.022518157959,0.534522473812103,71.3499984741211,0.0,1.0,8.39924049377441,14.5121641159058,0.858286559581757,29.5544185638428,0.5,24.5746726989746,-0.442383587360382,5.33173513412476
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,8.34714031219482,0.0590870305895805,18.0267333984375,1549.29528808594,3.73289752006531,-0.121481396257877,1802.11047363281,2.50396299362183,0.875,5.04166650772095,1.0,0.134320378303528,2282.83447265625,1.29267776012421,6.0,8.3823709487915,1956.80554199219,0.730247676372528,0.0,6.0,3.0,1.86685609817505,6.8114652633667,1857.62939453125,3.77821469306946,0.16666667163372,5.10267877578735,5.55375480651855,0.614044845104218,1786.0,0.193447262048721,2.94622039794922,0.25,6.86221694946289,1.20906007289886,1.96376800537109,1.42517483234406,,4.50471115112305,5.31624794006348,2.38108277320862,6.24484920501709,0.475270658731461,622.0,0.640454173088074,,0.0,0.656903982162476,2.52641367912292,27.3234062194824,0.282117545604706,4.0,0.0,2.84829187393188,28.6604595184326,3.06349778175354,38.7670211791992,2649.03002929688,,33.988826751709,,35.0953903198242,15.8266744613647,0.0,2.0,0.85044813156128,9.34814643859863,0.577350258827209,39.439998626709,0.0,,8.44567012786865,11.5209045410156,0.443552732467651,19.7530860900879,0.466666668653488,15.2958040237427,-0.235689505934715,5.44218969345093
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,7.71349859237671,0.343611121177673,15.5267333984375,1641.39990234375,2.73677349090576,-0.302956193685532,1923.25390625,1.86054420471191,0.857142865657806,4.11033010482788,0.0,0.202382758259773,2661.39819335938,1.09915542602539,12.0,8.02217483520508,2538.46484375,0.714479506015778,1.0,0.0,0.0,0.62724781036377,6.36507511138916,2149.54321289062,3.20671892166138,0.0,5.01712369918823,4.80364608764648,0.096225045621395,1138.0,0.0798326954245567,3.36748886108398,0.0,6.30893564224243,0.374227613210678,2.63830661773682,0.465451836585999,0.0,0.811975300312042,4.70796251296997,1.35191607475281,1.12478840351105,0.0360843911767006,461.0,0.113935373723507,1.0,0.0,0.133903786540031,1.26727521419525,31.5311241149902,0.27578341960907,0.0,1.0,1.64169728755951,31.8893566131592,1.8169618844986,43.9694328308105,1059.06994628906,0.0,42.4994506835938,0.0,37.6600074768066,12.2741861343384,0.111111111938953,1.0,0.930250704288483,7.26495885848999,0.471404522657394,,1.5,1.0,5.42807340621948,9.22886180877686,0.479863971471786,16.84375,0.461538463830948,12.3759098052979,-0.40420737862587,3.94584107398987
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,5.77777767181396,-0.0744911357760429,10.5520420074463,737.130737304688,1.14014768600464,0.0461551249027252,803.393310546875,0.666793763637543,0.800000011920929,3.96000003814697,1.0,0.00142530095763505,1004.70336914062,0.308752596378326,6.0,4.14483785629272,920.323181152344,0.190750971436501,1.0,2.0,0.0,0.330037713050842,2.99296975135803,690.297912597656,1.73148417472839,0.0,2.11055469512939,2.31310272216797,0.0,336.0,0.0240562614053488,1.26173257827759,0.0,2.45899152755737,0.0833333358168602,0.908465802669525,0.107038088142872,1.0,0.995267927646637,2.00414514541626,1.01474142074585,1.19389832019806,0.0,186.0,0.0277777779847383,0.0,0.0,0.0263114888221025,0.527670443058014,23.6216793060303,0.117851130664349,1.0,1.0,0.615215361118317,16.9482917785645,0.546553790569305,22.0000343322754,394.040008544922,0.0,23.2123699188232,0.0,19.3980274200439,8.45307636260986,0.125,2.0,0.901683270931244,4.60164880752563,0.0,49.6599998474121,0.0,1.0,3.02995920181274,4.25141477584839,0.319087892770767,12.0714282989502,0.444444447755814,9.17985534667969,-0.115065261721611,1.84429216384888
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,5.18559551239014,0.164931923151016,10.7151784896851,851.107299804688,1.06239056587219,-0.107838593423367,937.197570800781,0.713097870349884,1.0,3.59183669090271,0.0,0.0185884088277817,1199.36389160156,0.335849225521088,6.0,4.54996919631958,1064.66394042969,0.168016538023949,,0.0,0.0,0.670190572738647,2.67107915878296,714.386352539062,2.66405010223389,0.0,2.12895488739014,2.31010174751282,0.0,321.0,0.151864215731621,1.23252642154694,0.0,3.23732423782349,0.0680413842201233,0.735593199729919,0.184195280075073,,1.12924325466156,2.40685200691223,1.24456429481506,1.8685519695282,0.0,170.0,0.0240562614053488,,1.0,0.0653127580881119,1.16583096981049,30.9199523925781,0.402368932962418,0.0,1.0,0.832568526268005,19.0664920806885,0.961604595184326,28.6062393188477,394.049987792969,,35.3469047546387,,19.508487701416,9.34147834777832,0.0,1.0,0.942065834999084,4.66078186035156,0.0,35.8300018310547,0.0,,3.71904253959656,1.65096366405487,0.263285994529724,12.0714282989502,0.5,6.4474196434021,-0.211180791258812,2.27131295204163
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,5.32544374465942,0.118533045053482,11.6649255752563,1016.17602539062,1.80428862571716,-0.0335477255284786,1175.66589355469,1.12569379806519,0.800000011920929,3.26326751708984,0.0,-0.0346460863947868,1441.07727050781,0.595653831958771,9.0,5.46831512451172,1378.85009765625,0.28460219502449,0.0,1.0,2.0,0.481305956840515,4.745689868927,1154.00244140625,1.75726759433746,0.0,3.59728169441223,2.83969283103943,0.0,539.0,0.0372678004205227,2.31022477149963,0.0,3.72367429733276,0.306186228990555,1.42558884620667,0.536210417747498,0.0,1.48600459098816,3.92513632774353,1.03025674819946,1.76976454257965,0.0,271.0,0.120450302958488,0.0,0.0,0.174161031842232,0.669819056987762,18.079963684082,0.0833333358168602,1.0,0.0,0.824690282344818,19.9971122741699,0.910865664482117,25.077075958252,884.030029296875,0.0,23.6618518829346,0.0,20.6618518829346,9.85009288787842,0.0,0.0,0.689618349075317,5.98763275146484,0.0,,1.5,0.0,4.52309703826904,7.41127014160156,0.181324198842049,12.055401802063,0.444444447755814,11.4511032104492,-0.151614397764206,2.61090803146362
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.22684288024902,0.0738404244184494,13.5436058044434,1147.6552734375,2.05148530006409,-0.0806569904088974,1290.78405761719,1.33353197574615,1.0,4.26666688919067,1.0,0.0490607656538486,1707.10131835938,0.709822356700897,4.0,5.72040605545044,1881.43640136719,0.34363466501236,0.0,5.0,1.0,0.445908010005951,4.39829254150391,1727.98400878906,2.42945027351379,0.0,3.44876575469971,4.09444189071655,0.0,585.0,0.0976826399564743,2.08665728569031,0.0,6.00496006011963,0.0680413842201233,1.09568989276886,0.155437618494034,1.0,5.12924671173096,3.30192732810974,0.885265052318573,3.5051908493042,0.0,220.0,0.0240562614053488,1.0,1.0,0.0518248938024044,1.05579257011414,27.6216793060303,0.275708943605423,4.0,0.0,1.60421061515808,21.446569442749,1.97361660003662,27.2214088439941,1138.0400390625,0.0,34.5335540771484,0.0,34.8369598388672,11.9580812454224,0.0,1.0,0.795882046222687,6.71203660964966,0.25,29.5400009155273,0.0,1.0,4.28075504302979,5.81049728393555,0.426489025354385,16.0555553436279,0.5,10.6467142105103,-0.25822725892067,3.04065036773682
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,5.77777767181396,-0.0213297419250011,10.5520420074463,703.625732421875,1.07918167114258,0.0125794867053628,769.311462402344,0.628866016864777,0.800000011920929,3.96000003814697,1.0,-0.0158577356487513,978.442321777344,0.280694365501404,6.0,3.91976571083069,908.439636230469,0.139237225055695,1.0,3.0,0.0,0.316794484853745,3.25076985359192,700.105895996094,1.60537827014923,0.0,2.28936100006104,2.43320798873901,0.0,328.0,0.0196418557316065,1.36763274669647,0.0,2.93088245391846,0.0680413842201233,0.818795144557953,0.164266422390938,0.0,2.00593781471252,2.40685200691223,1.01474142074585,2.05947661399841,0.0,182.0,0.0240562614053488,1.0,0.0,0.0344681032001972,0.435097366571426,16.268913269043,0.117851130664349,1.0,1.0,0.557734251022339,15.4948320388794,0.544049918651581,20.712760925293,602.039978027344,0.0,19.2144832611084,0.0,16.8548202514648,8.31918334960938,0.0,1.0,0.781320512294769,4.39743566513062,0.142857149243355,67.8399963378906,0.0,0.0,2.81415867805481,2.33481526374817,0.29498416185379,12.0714282989502,0.444444447755814,7.18844223022461,-0.144952550530434,1.58411419391632
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.85185182094574,-0.135374665260315,6.07735013961792,305.804504394531,0.0,0.0808032751083374,312.799285888672,0.0,0.5,2.66666674613953,1.0,0.0,369.142578125,0.0,0.0,1.73205077648163,178.629241943359,0.0,1.0,1.0,1.0,1.57687592506409,0.0,0.0,2.5980761051178,0.321428567171097,0.0,0.577350258827209,0.0,42.0,0.162194401025772,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.65470051765442,0.5,0.0,29.0,0.0,0.0,0.0,0.0,0.909124553203583,23.9744453430176,0.866025388240814,0.0,0.0,0.274969905614853,10.5676584243774,0.0,25.9583568572998,58.0400009155273,0.0,18.392126083374,0.0,0.0,5.12324857711792,0.5,1.0,0.649647891521454,2.31162428855896,0.0,37.2999992370605,0.0,1.0,2.89884972572327,0.0,0.310190379619598,7.0,0.333333343267441,0.0,-0.100523799657822,0.698866784572601
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,8.44444465637207,0.51184868812561,15.1733617782593,1112.42858886719,2.32110929489136,-0.223836541175842,1244.20227050781,1.30274033546448,1.0,5.37890625,1.0,-0.117841273546219,1640.80187988281,0.725354433059692,6.0,6.08982610702515,1699.55114746094,0.328407287597656,0.0,4.0,0.0,0.666405558586121,5.15679597854614,1523.41186523438,3.14252614974976,0.0186432246118784,3.31582164764404,5.32646226882935,0.0,818.0,0.0642559081315994,2.15991997718811,1.5,6.23861980438232,0.0680413842201233,1.08687102794647,0.175366476178169,3.0,2.46101760864258,3.14734530448914,1.75390350818634,1.21331775188446,0.0,300.0,0.0240562614053488,3.0,0.0,0.0665826052427292,1.1301417350769,51.8865509033203,0.164266422390938,2.0,0.0,1.66108536720276,36.5924949645996,1.78663325309753,47.470386505127,776.080017089844,0.0,53.6107788085938,1.0,64.8224487304688,13.4294443130493,0.0,1.0,0.816726863384247,7.35693740844727,1.5,54.5699996948242,0.0,1.0,4.93237924575806,3.54556488990784,0.617927670478821,18.0499992370605,0.5,8.86721420288086,-0.570042788982391,3.21914744377136
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,9.27392292022705,0.681259274482727,18.6125202178955,1864.58984375,4.81633806228638,-0.659790098667145,2163.24560546875,2.80532360076904,0.857142865657806,5.7362961769104,1.0,0.261423617601395,3032.296875,1.55746257305145,0.0,8.27371883392334,2828.87841796875,0.721895456314087,1.0,3.0,3.0,1.09137368202209,7.06861877441406,2781.0859375,4.35770654678345,0.0373144708573818,4.60740518569946,7.58908128738403,0.117851130664349,1591.0,0.267869472503662,3.05520129203796,0.090909093618393,9.63293838500977,0.19500832259655,1.57993817329407,0.473958820104599,0.0,0.757219970226288,5.50270652770996,2.52571153640747,4.031494140625,0.20412415266037,518.0,0.299893498420715,2.0,0.0,0.434162110090256,2.41969585418701,43.7022590637207,0.428855359554291,2.0,2.0,3.93861365318298,41.7238388061523,4.16813993453979,55.8752975463867,1609.13000488281,1.0,62.2293128967285,0.0,65.7801742553711,15.1983518600464,1.42381393909454,3.0,0.76724374294281,9.28671550750732,1.35477125644684,,3.63872194290161,3.0,7.57227277755737,1.0,0.996331989765167,21.3017749786377,0.461538463830948,3.46139478683472,-0.759518623352051,5.91994714736938
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,9.90397834777832,-0.0141092110425234,15.8280630111694,1079.50805664062,1.68989014625549,0.10906533151865,1191.82666015625,1.01620769500732,0.833333313465118,7.19999980926514,3.0,-0.299483686685562,1499.11328125,0.507524609565735,5.0,6.29864454269409,1488.15100097656,0.283667802810669,2.0,0.0,4.0,0.497386634349823,4.43089580535889,1375.42578125,2.76513528823853,0.0,3.27975034713745,3.41562271118164,0.0,1000.0,0.0387847423553467,1.8135826587677,0.0,4.54822540283203,0.102062076330185,1.16413712501526,0.0721687823534012,0.0,1.11061310768127,5.09290552139282,1.48614585399628,1.36540818214417,0.0,352.0,0.0320750139653683,1.0,0.0,0.0226804614067078,0.78269076347351,25.592321395874,0.284517794847488,2.0,1.0,0.855425953865051,23.4911079406738,0.858027040958405,31.5937900543213,1101.06994628906,0.0,31.8435859680176,0.0,30.926685333252,11.599401473999,1.19526600837708,3.0,0.675000905990601,6.29461050033569,0.79527074098587,122.209999084473,0.0,2.0,4.42033433914185,7.43776512145996,0.692877769470215,19.0476188659668,0.454545468091965,10.9513111114502,-0.33358496427536,2.75942301750183
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,8.59171581268311,-0.18301248550415,10.1044483184814,510.162658691406,0.847333788871765,0.262769639492035,501.488952636719,0.577868759632111,1.0,9.91735553741455,0.0,-0.0901397466659546,517.834533691406,0.225805878639221,0.0,2.78729295730591,447.406524658203,0.142307013273239,1.0,6.0,4.0,0.349240839481354,1.68176472187042,406.681976318359,0.696923434734344,0.0,1.27966940402985,0.573192954063416,0.0,324.0,0.0,0.574053943157196,0.333333343267441,0.807677507400513,0.0,0.384779691696167,0.0,0.0,3.80270791053772,0.333333343267441,0.696923434734344,1.94416129589081,0.0,182.0,0.0,2.0,0.0,0.0,0.260428100824356,15.3234071731567,0.0,5.0,0.0,0.207299575209618,13.6604595184326,0.267751753330231,15.3246440887451,1000.03002929688,0.0,13.5452136993408,0.0,11.3283681869507,8.95394420623779,0.0,0.0,0.658377349376678,5.03823041915894,0.471404522657394,38.689998626709,0.0,0.0,3.4214403629303,3.56403374671936,0.433716803789139,13.0,0.5,3.01468515396118,-0.189228624105453,1.61673283576965
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,17.6399993896484,-0.0931890979409218,37.0703392028809,3426.56909179688,7.09108352661133,-0.405393540859222,4018.89721679688,4.05721950531006,0.583333313465118,11.2753019332886,2.0,0.444290906190872,5601.2978515625,2.88252711296082,10.0,17.3066139221191,6115.05078125,1.51149070262909,6.0,5.0,16.0,2.96679353713989,15.0360908508301,6469.96630859375,10.4166202545166,0.260422736406326,9.16255855560303,19.2524585723877,0.246399641036987,9479.0,0.368632912635803,7.75274085998535,1.42467141151428,24.3240127563477,0.515291273593903,4.48212814331055,0.922935426235199,0.0,10.0068845748901,10.5487842559814,6.00155115127563,9.04870414733887,0.116153903305531,1539.0,0.216755107045174,5.0,0.0,0.337295293807983,4.62308788299561,60.4280853271484,1.11297833919525,5.0,0.0,6.98407697677612,59.1438407897949,7.70030403137207,91.0571899414062,8786.1396484375,0.0,99.3896560668945,0.0,117.581680297852,29.2009086608887,3.47503423690796,2.0,0.852301120758057,17.0175914764404,5.69205045700073,,0.0,2.0,14.4987983703613,20.6013145446777,1.57714867591858,42.7376289367676,0.368421047925949,26.9369201660156,-0.595368981361389,9.67719078063965
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,14.0741357803345,0.0370870716869831,25.4658908843994,2360.58813476562,5.55687665939331,-0.0235387235879898,2677.45654296875,3.8485734462738,0.90909093618393,9.43638515472412,1.0,-0.0683582946658134,3676.16918945312,2.95050573348999,2.0,10.9834671020508,3893.51318359375,1.50791144371033,0.0,9.0,11.0,2.27511954307556,8.41244316101074,3534.02685546875,5.73563528060913,0.102062076330185,6.65273094177246,8.45338439941406,0.0,4371.0,0.201282918453217,5.04190731048584,0.200000002980232,12.3072719573975,0.0959625989198685,2.93324780464172,0.358312129974365,0.0,14.1907005310059,9.34417724609375,3.30622220039368,14.5930967330933,0.0,1118.0,0.0411405190825462,2.0,0.0,0.1397545337677,3.52833533287048,36.3234062194824,0.480936348438263,11.0,0.0,4.37460660934448,36.6604614257812,5.23498916625977,52.763298034668,6447.02978515625,0.0,55.3209190368652,0.0,52.988826751709,23.7349700927734,0.0,1.0,0.889729261398315,13.931923866272,0.534522473812103,,0.0,1.0,12.0156393051147,13.1348848342896,0.380819082260132,30.225305557251,0.476190477609634,17.738374710083,-0.197958528995514,8.08390712738037
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,6.96320009231567,0.52204954624176,13.7591485977173,1016.08941650391,3.93330073356628,-0.417665988206863,1142.7392578125,1.57692515850067,0.800000011920929,4.56599283218384,0.0,0.249384582042694,1536.21667480469,1.187131524086,0.0,5.3864049911499,1395.36010742188,0.712540686130524,0.0,6.0,1.0,1.45091605186462,4.74306106567383,1302.24670410156,3.13563370704651,0.111803397536278,2.50629878044128,5.30066108703613,0.096225045621395,630.0,0.116793312132359,1.75903356075287,1.5,5.20717239379883,0.219821989536285,1.14079391956329,0.308012455701828,1.0,1.89148318767548,1.31037068367004,1.83601915836334,3.10068774223328,0.0372678004205227,250.0,0.0789888054132462,3.0,1.0,0.113878808915615,2.24634003639221,40.8942909240723,0.232307806611061,2.0,0.0,3.47556567192078,35.3296318054199,2.82057118415833,47.9356880187988,1215.08996582031,0.0,45.9042587280273,1.0,47.194896697998,13.5185022354126,0.0,0.0,0.635661542415619,8.92898559570312,0.0,,0.5,0.0,7.27747678756714,0.25,0.615638494491577,16.0555553436279,0.444444447755814,1.08738040924072,-0.57784241437912,5.00952100753784
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,2.80276823043823,0.191299796104431,7.84493494033813,507.647247314453,1.03326463699341,-0.194822862744331,595.029357910156,0.586029410362244,0.666666686534882,1.20982992649078,2.0,0.0642627403140068,825.007080078125,0.228284925222397,4.0,4.08023166656494,642.815307617188,0.108071573078632,0.0,0.0,0.0,0.227670907974243,3.53726053237915,315.547729492188,1.8843150138855,0.0,2.50978708267212,3.18820071220398,0.078567422926426,137.0,0.0448895953595638,1.24911320209503,0.0,3.99656224250793,0.351579278707504,0.765811145305634,0.514865815639496,0.0,0.0,4.24264049530029,0.743570029735565,0.0,0.0255155190825462,96.0,0.0780738964676857,1.0,0.0,0.0816021412611008,0.488132447004318,13.3234071731567,0.248005643486977,0.0,0.0,0.624801576137543,13.3283681869507,0.562811374664307,19.8773059844971,146.029998779297,0.0,17.6567363739014,0.0,11.7670211791992,5.53414583206177,0.25,2.0,0.643442690372467,3.1438467502594,1.0,,0.0,2.0,2.22256088256836,3.96540641784668,0.382737040519714,7.63888883590698,0.400000005960464,6.87156677246094,-0.252007007598877,1.5522872209549
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,5.55765581130981,0.332010716199875,11.5436058044434,1116.095703125,1.92209410667419,-0.30659219622612,1263.1806640625,1.02991676330566,1.0,3.49519896507263,0.0,0.130845993757248,1647.45532226562,0.569130718708038,6.0,5.20134401321411,1500.234375,0.248787298798561,0.0,0.0,0.0,0.611441671848297,4.47745370864868,1157.67102050781,2.01881408691406,0.0,3.09911632537842,3.29462933540344,0.0,449.0,0.0422577112913132,1.99278771877289,0.0,3.93014931678772,0.151374712586403,1.12504601478577,0.326454192399979,3.0,0.0,3.72966551780701,1.18384337425232,0.0,0.0,217.0,0.0486111119389534,0.0,0.0,0.100482150912285,0.887323915958405,40.5782127380371,0.117851130664349,0.0,1.0,1.20024490356445,24.1846942901611,1.1396152973175,38.804874420166,436.070007324219,0.0,36.648365020752,0.0,39.5762329101562,10.3129959106445,0.0,1.0,0.915148198604584,5.80551862716675,0.0,,2.67269611358643,0.0,4.37234592437744,3.96540641784668,0.352271318435669,12.4567470550537,0.5,5.8085036277771,-0.323868244886398,2.69405269622803
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,6.84000015258789,-0.0145787950605154,14.7507123947144,1432.96850585938,2.16137981414795,0.0407898910343647,1642.67883300781,1.42522156238556,0.800000011920929,4.4963264465332,0.0,-0.0060630259104073,2243.39282226562,0.809523463249207,7.0,6.75450992584229,2070.63891601562,0.42760244011879,1.0,3.0,1.0,1.86937499046326,4.782310962677,1962.33654785156,3.81979632377625,0.288675129413605,3.61370658874512,4.62952470779419,0.144337564706802,802.0,0.236668154597282,2.35476040840149,0.0,6.47435474395752,0.16666667163372,1.45804238319397,0.249296993017197,1.0,3.64256978034973,2.10257887840271,2.32824087142944,3.04879641532898,0.0559016987681389,305.0,0.0557286292314529,0.0,1.0,0.0798094049096107,1.84209561347961,29.5671863555908,0.636082768440247,2.0,0.0,1.96670854091644,24.4747428894043,2.29895520210266,36.1185607910156,1469.05004882812,0.0,33.6162338256836,0.0,30.6650543212891,12.9066362380981,0.0,1.0,0.869398713111877,7.12531471252441,0.0,,0.5,0.0,6.49678754806519,6.50133085250854,0.260076344013214,16.3718814849854,0.444444447755814,10.6328945159912,-0.143491640686989,3.51350402832031
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.18559551239014,0.203986078500748,10.7151784896851,754.083374023438,1.25079143047333,-0.0866204723715782,836.395935058594,0.765044212341309,0.75,3.27272725105286,0.0,-0.00804044865071774,1108.66821289062,0.35068091750145,3.0,4.52245235443115,1050.65808105469,0.106692261993885,1.0,3.0,0.0,0.5357546210289,3.13601088523865,751.185119628906,2.35258316993713,0.0,2.29663586616516,3.14557766914368,0.0,304.0,0.101631566882133,1.4146283864975,0.0,4.39773416519165,0.0555555559694767,0.544369041919708,0.205950379371643,0.0,2.52730369567871,4.61053943634033,1.1721693277359,6.95548009872437,0.0,155.0,0.020833333954215,1.0,0.0,0.0710051730275154,0.984261572360992,15.9089260101318,0.232307806611061,0.0,1.0,1.09240770339966,15.3286466598511,1.30468988418579,21.5455856323242,659.030029296875,0.0,21.1587371826172,0.0,16.9928302764893,8.95737648010254,0.0,1.0,0.888858377933502,4.45737600326538,0.5,41.8199996948242,0.0,0.0,3.31319856643677,0.5,0.281643688678741,12.0714282989502,0.428571432828903,5.33041000366211,-0.262195020914078,2.15657901763916
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,12.2963762283325,-0.0447267293930054,21.5098609924316,1948.3681640625,3.31338143348694,0.105105876922607,2230.51098632812,2.07508087158203,1.0,7.25925922393799,1.0,-0.152193948626518,2973.07421875,1.06729102134705,16.0,10.1120710372925,3051.01879882812,0.698325932025909,0.0,2.0,1.0,1.041219830513,8.53294658660889,2863.61865234375,3.93352317810059,0.0,6.44185304641724,6.58551979064941,0.0,2659.0,0.144641861319542,3.89177227020264,0.200000002980232,8.28720951080322,0.268728733062744,3.02065110206604,0.310652732849121,1.0,3.71375250816345,9.47431087493896,1.87707018852234,4.50565052032471,0.0,768.0,0.087630569934845,2.0,0.0,0.088006854057312,1.71170926094055,40.3961486816406,0.328567415475845,0.0,0.0,2.17175650596619,35.7783813476562,2.24169683456421,50.5008659362793,2046.05004882812,0.0,53.2761383056641,0.0,52.4316711425781,17.54345703125,0.0,1.0,0.678967833518982,10.0389051437378,0.534522473812103,59.3199996948242,0.0,1.0,7.64330530166626,17.0665702819824,0.534061372280121,24.638671875,0.5,26.4306735992432,-0.245716109871864,4.89270734786987
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.34375,0.0410176515579224,5.91421365737915,142.643493652344,0.495680689811707,-0.136529713869095,135.089889526367,0.0,1.0,6.0,0.0,0.0823785588145256,132.577819824219,0.0,0.0,1.0,78.4991912841797,0.0,2.0,2.0,0.0,0.323007196187973,0.75,42.5492057800293,0.75,0.0387492142617702,0.0,1.0,0.0,46.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,1.0,0.0,0.0,1.56066012382507,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.189651370048523,22.6865749359131,0.0,2.0,0.0,0.242444276809692,16.836332321167,0.0310684889554977,14.8502597808838,102.050003051758,0.0,11.6083335876465,1.0,11.7959566116333,4.52193832397461,1.5,0.0,0.597514271736145,2.65066123008728,0.0,67.3399963378906,0.0,1.0,1.90004992485046,1.0,0.31146028637886,7.0,0.5,0.0,-0.142596647143364,0.817658960819244
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,8.22684288024902,0.170600742101669,13.4328746795654,1331.44104003906,6.32731533050537,-0.111669637262821,1455.31396484375,4.08583784103394,0.833333313465118,5.68047332763672,0.0,-0.0166504085063934,1818.92041015625,1.85509049892426,6.0,5.31258821487427,1769.24841308594,1.38113188743591,0.0,4.0,1.0,2.46305584907532,4.07701110839844,1576.5751953125,2.23138046264648,0.335410207509995,2.94942378997803,3.50030946731567,0.0,666.0,0.0,1.71968936920166,0.5,3.84435725212097,0.0833333358168602,1.14501130580902,0.117851130664349,0.0,4.34633207321167,0.333333343267441,1.33502495288849,1.13695240020752,0.0,293.0,0.0277777779847383,2.0,0.0,0.0453609228134155,3.61812400817871,43.5826110839844,0.0,3.0,0.0,5.33788919448853,40.3139381408691,5.1699104309082,50.8699684143066,1063.06005859375,2.0,44.6661911010742,1.0,42.0873527526855,14.2630929946899,0.0,0.0,0.802345514297485,11.3133029937744,0.0,110.959999084473,0.0,0.0,10.6986331939697,5.62605857849121,0.288092643022537,16.0555553436279,0.454545468091965,5.48213529586792,-0.224306300282478,8.20161628723145
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,4.0,-0.163007602095604,8.19867038726807,209.307205200195,0.4094018638134,0.321017652750015,211.195068359375,0.181055873632431,1.0,9.14285755157471,1.0,-0.0554516762495041,228.426651000977,0.0934911370277405,0.0,1.70825111865997,156.099716186523,0.0,3.0,1.0,0.0,0.387556940317154,1.04064047336578,121.159225463867,1.03867518901825,0.0387492142617702,0.510310351848602,0.984454214572906,0.0,139.0,0.0,0.61237245798111,0.0,0.585025012493134,0.0,0.0,0.0,0.0,0.0,0.0,1.96890842914581,0.0,0.0,87.0,0.0,0.0,0.0,0.0,0.166378632187843,19.8827476501465,0.0,2.0,0.0,0.137022063136101,18.8811492919922,0.0764297321438789,18.9319267272949,199.070007324219,0.0,11.3461694717407,1.0,9.23929977416992,5.24350690841675,2.58640933036804,1.0,0.726770997047424,2.83726859092712,0.0,116.669998168945,0.0,2.0,2.0553297996521,0.5,0.56227970123291,10.0,0.5,1.15470051765442,-0.267307162284851,0.753125965595245
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,3.3950617313385,-0.00136778992600739,9.35337162017822,678.994995117188,1.12474882602692,0.0017636037664488,764.336791992188,0.644570469856262,0.666666686534882,2.49307489395142,0.0,-0.0529336780309677,1050.95739746094,0.211075142025948,5.0,3.57036972045898,893.610046386719,0.105498775839806,2.0,3.0,0.0,1.46125411987305,2.73935198783875,614.150024414062,2.55712699890137,0.25,2.07811546325684,3.83925700187683,0.0,183.0,0.23514024913311,0.709433674812317,0.0,5.20578670501709,0.0680413842201233,0.382482409477234,0.170103460550308,0.0,2.29892826080322,1.65096366405487,2.00825381278992,3.12012577056885,0.0,98.0,0.0240562614053488,0.0,0.0,0.0335447043180466,1.32165634632111,13.5489377975464,0.436886727809906,0.0,0.0,1.55267477035522,12.6641836166382,1.56887185573578,19.3283672332764,544.02001953125,0.0,17.6604595184326,0.0,14.9925518035889,7.62647819519043,0.200000002980232,0.0,0.744211971759796,3.93524742126465,0.0,40.4599990844727,0.0,0.0,3.95145201683044,1.65096366405487,0.108915656805038,10.0833330154419,0.400000005960464,5.85380077362061,-0.0361627265810966,1.78814971446991
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,3.59999990463257,-0.0179443098604679,8.43072128295898,481.759552001953,0.718813240528107,-0.0474402830004692,535.915954589844,0.427555739879608,0.666666686534882,2.21453285217285,0.0,-0.0189049802720547,692.737670898438,0.120613142848015,6.0,3.37654876708984,587.988159179688,0.0325636155903339,0.0,0.0,0.0,0.281375914812088,2.50549149513245,319.478485107422,1.85140001773834,0.0,1.89818668365479,2.5294976234436,0.0,148.0,0.0322748608887196,0.653482377529144,0.0,3.35758996009827,0.0680413842201233,0.307529658079147,0.175366476178169,0.0,0.0,1.65096366405487,0.993793487548828,0.0,0.0,89.0,0.0240562614053488,0.0,0.0,0.0385360643267632,0.43682649731636,13.6289024353027,0.232307806611061,0.0,0.0,0.44450169801712,12.6054878234863,0.444592177867889,17.4357643127441,214.050003051758,0.0,16.6854667663574,0.0,13.2938442230225,5.65046167373657,0.5,0.0,0.524660468101501,2.90413928031921,0.0,86.1800003051758,0.0,2.0,2.07536292076111,1.65096366405487,0.0961242616176605,9.09090900421143,0.400000005960464,5.85380077362061,0.00465727504342794,1.25118947029114
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,5.96982145309448,0.0960194766521454,13.1733617782593,1345.64794921875,2.04089665412903,-0.0200872048735619,1528.02380371094,1.48363316059113,0.833333313465118,3.99583768844604,0.0,-0.0446663424372673,2084.94384765625,0.844115853309631,12.0,6.07122993469238,1904.14294433594,0.369522958993912,0.0,0.0,0.0,0.8663010597229,4.48547697067261,1502.93249511719,3.22751998901367,0.0294996798038483,3.60697960853577,4.29651832580566,0.0,638.0,0.0722591653466225,2.21104073524475,0.0,5.41310501098633,0.16666667163372,1.22949576377869,0.267258912324905,2.0,0.0,1.32180213928223,1.97628879547119,0.0,0.0,310.0,0.0555555559694767,1.0,0.0,0.0984206944704056,1.26994800567627,41.8766670227051,0.348461717367172,0.0,0.0,1.31172931194305,32.5745506286621,1.46287882328033,43.8001708984375,423.059997558594,0.0,42.8070106506348,0.0,32.5658416748047,10.9784440994263,0.5,0.0,0.691694736480713,6.47629547119141,1.0,51.75,0.0,2.0,5.18718290328979,7.8177809715271,0.29605770111084,14.4099721908569,0.454545468091965,11.1876850128174,-0.182741895318031,3.33471846580505
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,16.0555553436279,0.0,12.7279224395752,704.031494140625,1.15470051765442,0.0,701.635192871094,0.666666686534882,999.0009765625,14.222222328186,0.0,0.0,701.635192871094,0.0,0.0,4.5,350.817596435547,0.0,0.0,0.0,18.0,0.0,3.1819806098938,0.0,0.0,0.0,2.25,0.0,0.0,125999996928.0,0.0,0.0,0.0,0.0,0.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.111111111938953,0.0,0.0,0.0,0.0,115.686866760254,0.0,0.0,0.0,0.0,18.0,0.0,18.0,1258.01000976562,0.0,9.0,0.0,0.0,10.3923044204712,0.0,0.0,,6.0,0.0,0.0,0.0,0.0,3.46410155296326,0.0,0.0,19.0,0.999000012874603,0.0,0.0,2.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,5.32525968551636,-0.1067750826478,14.3804693222046,1370.97106933594,3.76619219779968,0.132175609469414,1636.99304199219,2.85960912704468,1.0,2.60302448272705,0.0,-0.0631379187107086,2461.25610351562,1.70617842674255,4.0,7.98821353912354,2071.79272460938,0.676883399486542,0.0,5.0,4.0,1.58112061023712,6.19156312942505,1477.51232910156,5.3557710647583,0.142258897423744,5.05755996704102,7.63768339157104,0.160557135939598,819.0,0.486932307481766,3.20818495750427,0.333333343267441,10.0710296630859,0.654243350028992,1.68083155155182,1.39050257205963,0.0,6.39328908920288,1.77103018760681,2.24775695800781,4.39169979095459,0.0926977023482323,345.0,0.366508632898331,2.0,0.0,0.747251510620117,3.44332981109619,21.5489387512207,0.827156782150269,4.0,0.0,4.40237998962402,23.3283672332764,5.40420722961426,36.988826751709,1924.02001953125,0.0,34.0991134643555,0.0,23.9925518035889,13.1090250015259,0.0,0.0,0.827644348144531,7.8144884109497,0.0,,0.0,0.0,7.06445741653442,7.78182458877563,0.332660377025604,14.9173555374146,0.5,10.0454368591309,-0.140425428748131,5.44647932052612
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,5.61224508285522,0.0841490626335144,9.723614692688,1310.77294921875,1.94427692890167,0.00510031124576926,1365.89172363281,1.28772461414337,0.75,5.32544374465942,0.0,-0.070487879216671,1562.30541992188,0.840137720108032,0.0,3.35349273681641,1346.36462402344,0.224719107151031,0.0,0.0,0.0,1.02779829502106,1.19245004653931,912.896911621094,2.41421365737915,0.0,0.799572467803955,1.19245004653931,0.0,226.0,0.580584764480591,0.607122421264648,0.0,1.2142448425293,0.0,0.222222223877907,0.0,0.0,0.0,0.333333343267441,1.13807117938995,2.52982211112976,0.0,122.0,0.0,0.0,2.0,0.0,2.79835605621338,37.2309875488281,0.471404522657394,0.0,0.0,2.04103374481201,24.8040046691895,1.99655795097351,38.0489349365234,397.059997558594,2.0,42.8407173156738,0.0,18.3510818481445,10.4639129638672,0.0,2.0,0.642698407173157,5.64440631866455,0.0,121.26000213623,0.0,0.0,5.23244476318359,0.0,0.177577093243599,12.0,0.428571432828903,0.0,-0.155359894037247,4.20304012298584
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,6.07438039779663,0.221973538398743,12.2925291061401,921.848571777344,1.83155691623688,-0.104654677212238,1033.14611816406,0.696482062339783,0.800000011920929,3.76923084259033,0.0,-0.0337714366614819,1394.52294921875,0.450664043426514,4.0,4.92679405212402,1395.05151367188,0.169980317354202,1.0,2.0,0.0,0.677049815654755,4.26518583297729,1136.58337402344,2.61187124252319,0.0,2.198317527771,4.71788215637207,0.0,450.0,0.120451420545578,1.79931449890137,0.0,4.89630651473999,0.0555555559694767,0.863933205604553,0.182469829916954,0.0,2.74640130996704,4.38093566894531,1.40864825248718,7.68199014663696,0.0,214.0,0.020833333954215,1.0,1.0,0.0594887882471085,1.09283721446991,18.268913269043,0.268245965242386,0.0,1.0,1.8691246509552,17.8272018432617,1.56872057914734,24.8779563903809,916.039978027344,0.0,25.4913864135742,0.0,24.1590156555176,10.4045896530151,0.0,1.0,0.865017592906952,5.07540988922119,0.5,45.060001373291,0.0,0.0,3.90834641456604,0.5,0.361986547708511,14.0625,0.444444447755814,5.60977554321289,-0.314765930175781,2.31221318244934
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,4.48148155212402,0.0233176965266466,10.0080718994141,555.133056640625,0.858450591564178,-0.0592423751950264,628.626892089844,0.466823786497116,0.75,2.72108840942383,1.0,0.036413986235857,830.966979980469,0.211075484752655,5.0,4.07534074783325,761.833862304688,0.0781631097197533,1.0,0.0,0.0,0.312949061393738,3.05712747573853,480.485900878906,2.486496925354,0.0,1.92928433418274,3.18600940704346,0.0,246.0,0.0496550165116787,1.22185516357422,0.0,3.51411080360413,0.0680413842201233,0.868330419063568,0.146608799695969,0.0,0.0,3.14734530448914,1.20511829853058,0.0,0.0,135.0,0.0240562614053488,0.0,0.0,0.0366753078997135,0.551549732685089,16.8178520202637,0.398974478244781,0.0,0.0,0.561210513114929,15.1034860610962,0.494060397148132,21.5420475006104,205.059997558594,0.0,21.4876613616943,0.0,18.4560260772705,6.42857313156128,1.30139529705048,1.0,0.731397449970245,3.29319500923157,0.0,97.4599990844727,0.0,3.0,2.33381581306458,1.65096366405487,0.273471415042877,11.0769233703613,0.428571432828903,6.83080291748047,-0.0995837524533272,1.4763765335083
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,7.69526624679565,0.0162620153278112,13.6649255752563,1304.86437988281,2.66158413887024,0.082661084830761,1477.19299316406,1.52466058731079,0.800000011920929,4.5,1.0,-0.103683397173882,1940.74572753906,1.00441408157349,6.0,6.14264965057373,1833.34228515625,0.518423974514008,0.0,4.0,1.0,0.677426218986511,5.03637409210205,1696.07177734375,2.16528463363647,0.0,3.3944194316864,3.51384210586548,0.144337564706802,721.0,0.0786107331514359,2.46581244468689,0.0,4.36996507644653,0.170103460550308,1.52085471153259,0.234292045235634,2.0,1.90865612030029,3.14734530448914,1.03125095367432,0.718608200550079,0.079056940972805,280.0,0.0799579620361328,1.0,1.0,0.100718222558498,1.22619640827179,35.9199523925781,0.164266422390938,5.0,0.0,1.72813856601715,25.3985843658447,1.8248518705368,35.6617698669434,1102.05004882812,0.0,35.6408004760742,0.0,42.4930610656738,12.2526407241821,0.0,0.0,0.614713251590729,7.06551456451416,0.0,,0.0,0.0,5.35523653030396,9.37767028808594,0.386661142110825,15.3900003433228,0.444444447755814,11.8114175796509,-0.240159466862679,3.65130186080933
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,-0.00265132472850382,2.70710682868958,81.0053176879883,0.0,0.0,56.6020469665527,0.0,1.0,0.0,2.0,0.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,0.0,0.0,3.95173740386963,0.0,2.95173740386963,19.0100002288818,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,0.716221928596497,1.06290197372437,0.0,0.0,0.0,0.0,0.462910056114197,0.0,0.0278811901807785,3.0,0.5,0.0,-0.0112892696633935,0.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,4.02216053009033,-0.0162229556590319,9.25914859771729,698.903930664062,1.3675183057785,-0.0115078771486878,813.083618164062,0.900191307067871,1.0,1.91999995708466,0.0,-0.00129119679331779,1100.84362792969,0.399133712053299,8.0,4.48649168014526,1024.65747070312,0.210860431194305,0.0,0.0,0.0,0.257319629192352,3.81595873832703,652.684997558594,1.88458144664764,0.0,3.07484126091003,3.02254009246826,0.0,226.0,0.0534484498202801,1.70910620689392,0.0,4.2090048789978,0.151374712586403,1.1527236700058,0.24254684150219,0.0,0.0,2.38110160827637,0.772165536880493,0.0,0.0,130.0,0.0518340393900871,0.0,0.0,0.068462461233139,0.584611296653748,14.9089260101318,0.259679704904556,0.0,0.0,0.79638934135437,15.2731170654297,0.87075275182724,20.7710227966309,285.029998779297,0.0,20.8269233703613,0.0,17.4911079406738,6.80516195297241,0.5,0.0,0.840919554233551,3.91012239456177,0.0,34.1399993896484,0.0,2.0,2.75538396835327,8.73702907562256,0.0570435300469398,9.55102062225342,0.5,10.127366065979,0.000557311635930091,1.96331775188446
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,5.91499996185303,0.0412155240774155,10.5102252960205,898.305236816406,1.3986439704895,0.0456386096775532,993.48828125,0.644287526607513,0.800000011920929,3.81096410751343,1.0,-0.164017975330353,1223.16967773438,0.269269406795502,6.0,4.67089414596558,915.996765136719,0.149924233555794,1.0,1.0,0.0,0.301312297582626,3.90320348739624,806.70068359375,1.14638590812683,0.0,2.43085741996765,1.91570425033569,0.144337564706802,411.0,0.0,1.33397555351257,0.0,1.96180355548859,0.20412415266037,0.893950521945953,0.131094351410866,0.0,0.0,1.19055080413818,0.696923434734344,0.0,0.0707106813788414,228.0,0.067430354654789,0.0,0.0,0.032022051513195,0.419836312532425,23.3421745300293,0.0,1.0,3.0,0.503469109535217,21.3062553405762,0.357917159795761,28.3607444763184,415.059997558594,0.0,18.7186870574951,0.0,20.6632518768311,8.47770118713379,0.0,2.0,0.790728747844696,4.9884729385376,0.0,,2.16745042800903,0.0,3.46341633796692,5.69588470458984,0.257276147603989,11.484375,0.444444447755814,5.75657844543457,-0.151150017976761,2.16759896278381
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.3950617313385,-0.0946522802114487,9.46410179138184,1112.02917480469,2.00220584869385,-0.0473261401057243,1287.06384277344,1.00110292434692,0.25,1.5625,0.0,3.46944695195361e-18,1797.39135742188,0.45367643237114,6.0,4.97606754302979,1744.31628417969,0.120535716414452,0.0,0.0,0.0,0.85042005777359,2.87293410301208,845.620544433594,3.64273452758789,0.0,1.65868926048279,4.97606754302979,0.0,174.0,0.482142865657806,0.829344630241394,0.0,7.01965713500977,0.0370370373129845,0.222222223877907,0.222222223877907,6.0,0.0,9.1254653930664,1.15470051765442,0.0,0.0,102.0,0.015625,0.0,0.0,0.106302507221699,2.77899146080017,58.2765197753906,0.666666686534882,0.0,0.0,3.65978360176086,23.7104244232178,4.78164720535278,41.4208488464355,12.0600004196167,0.0,90.6973724365234,0.0,69.986946105957,9.80336093902588,0.0,0.0,0.374626159667969,4.90168046951294,0.0,0.0,0.0,0.0,4.15168046951294,0.0,0.189304560422897,10.0833330154419,0.200000002980232,0.0,-3.46944695195361e-18,4.0044116973877
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,12.4592590332031,0.988088190555573,23.1814346313477,1746.84399414062,2.63299870491028,-0.931849837303162,2029.23486328125,1.57254135608673,1.0,8.6982250213623,3.0,0.804948806762695,2839.3603515625,0.821957111358643,6.0,9.41777324676514,2918.36889648438,0.40568420290947,1.0,0.0,0.0,0.827982544898987,8.42908096313477,2872.54711914062,4.76305818557739,0.0361295826733112,5.84530067443848,8.52832508087158,0.0,2872.0,0.120112083852291,4.29439067840576,0.382096260786057,10.9171991348267,0.151374712586403,2.49477934837341,0.234116762876511,0.0,0.846259415149689,7.98217487335205,3.25765705108643,1.32432758808136,0.0,704.0,0.0422115363180637,3.0,0.0,0.0562153607606888,1.39180076122284,49.9971656799316,0.428855359554291,0.0,1.0,1.88547956943512,47.0432205200195,1.98734414577484,66.2425689697266,1006.15997314453,0.0,65.1478652954102,0.0,78.1131744384766,15.658763885498,1.42381393909454,2.0,0.880033791065216,8.6140718460083,1.8318430185318,154.190002441406,2.38110160827637,3.0,6.05782175064087,3.10826730728149,1.45464694499969,27.24609375,0.5,9.16432857513428,-1.18726825714111,3.87954211235046
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,10.5081214904785,-0.0640037804841995,22.8111896514893,1809.13952636719,3.28058481216431,0.162132665514946,2135.46630859375,2.18721675872803,1.0,6.53333330154419,1.0,-0.106892615556717,2785.6416015625,1.15254080295563,13.0,10.7517795562744,2722.4501953125,0.59084278345108,0.0,3.0,1.0,1.72739160060883,7.99652194976807,2581.1298828125,6.26239585876465,0.180165395140648,6.24100828170776,7.57810211181641,0.496193736791611,2982.0,0.283230572938919,4.09077978134155,0.200000002980232,9.41362380981445,1.08287715911865,2.86434149742126,1.33655846118927,1.0,2.62408518791199,7.59643507003784,3.6721932888031,3.7276782989502,0.407229274511337,802.0,0.549978196620941,2.0,0.0,0.551956474781036,2.65281128883362,45.9022827148438,0.977823317050934,0.0,0.0,2.64596772193909,38.523738861084,2.83434271812439,59.7523536682129,1774.07995605469,0.0,64.0767974853516,0.0,53.4645805358887,17.4452991485596,0.0,2.0,0.926299393177032,9.79046726226807,0.534522473812103,59.3199996948242,0.0,1.0,8.17801570892334,12.9015808105469,0.813556492328644,25.6198348999023,0.5,18.8104515075684,-0.402275860309601,5.42592525482178
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.51999998092651,-0.00233003846369684,5.98312759399414,452.600219726562,0.681525647640228,-0.00136178592219949,480.79052734375,0.59917026758194,0.666666686534882,1.79999995231628,0.0,-0.0231314580887556,564.630737304688,0.125988155603409,6.0,2.30453038215637,375.508026123047,0.0,0.0,0.0,0.0,0.377964466810226,1.4267463684082,101.468994140625,0.81649661064148,0.0,1.30473780632019,0.760079681873322,0.0,62.0,0.0,0.333333343267441,0.0,1.13807117938995,0.0833333358168602,0.0,0.16666667163372,2.0,0.0,0.333333343267441,0.577350258827209,0.0,0.0,58.0,0.0277777779847383,0.0,0.0,0.0629940778017044,0.436435788869858,23.4255065917969,0.0,0.0,0.0,0.344206035137177,11.9034748077393,0.499412149190903,17.8069496154785,88.0199966430664,0.0,14.8069496154785,0.0,5.90347480773926,5.57718801498413,0.0,0.0,0.551628649234772,2.95526051521301,0.0,0.0,0.0,0.0,2.30930733680725,3.30192732810974,0.0509229935705662,6.125,0.400000005960464,5.65685415267944,-0.0152897946536541,1.30749583244324
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,5.36507940292358,-0.194338232278824,11.5854215621948,930.577270507812,1.41685914993286,0.164240017533302,1047.67028808594,1.00280737876892,1.0,3.5,1.0,-0.00204457435756922,1391.07458496094,0.445324182510376,6.0,5.00685262680054,1304.79309082031,0.17229925096035,1.0,1.0,1.0,0.720471560955048,3.03159093856812,897.978942871094,3.19981026649475,0.0,2.52105569839478,2.98479056358337,0.0,374.0,0.167235270142555,1.43489241600037,0.0,4.72616195678711,0.0555555559694767,0.699505209922791,0.205950379371643,3.0,0.447213590145111,5.79836463928223,1.44280898571014,2.00414514541626,0.0,181.0,0.020833333954215,1.0,0.0,0.0793735086917877,1.36522090435028,40.4616661071777,0.520220041275024,0.0,0.0,1.24924266338348,22.1835803985596,1.73380899429321,35.4774436950684,274.059997558594,0.0,46.2324714660645,0.0,34.4479637145996,9.89744091033936,0.5,1.0,0.893836438655853,5.08912324905396,0.666666686534882,46.5299987792969,0.0,1.0,4.01665639877319,0.333333343267441,0.447163045406342,13.0666666030884,0.5,6.03235626220703,-0.157512053847313,2.64384078979492
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,9.97229957580566,-0.152308851480484,18.5182971954346,1497.61169433594,2.40124607086182,0.277015149593353,1709.32800292969,1.60073208808899,0.888888895511627,5.99728393554688,3.0,-0.149510130286217,2289.68432617188,0.746604859828949,12.0,9.03736305236816,2235.75927734375,0.442419350147247,0.0,3.0,1.0,0.672832727432251,7.10737991333008,1836.17663574219,3.5709273815155,0.0,5.91156578063965,4.87999296188354,0.0,2011.0,0.0363085232675076,3.66904950141907,0.608220219612122,6.86026287078857,0.219416096806526,2.8011519908905,0.426455110311508,1.0,2.49999976158142,5.95735359191895,1.7057853937149,2.48815250396729,0.0,710.0,0.0662677958607674,3.0,0.0,0.094033494591713,1.03859579563141,37.5306053161621,0.25,1.0,0.0,1.22557258605957,32.9411239624023,1.36988759040833,47.5494422912598,1375.06994628906,0.0,47.8535308837891,0.0,39.8816719055176,15.0645732879639,0.0,1.0,0.911017060279846,8.46217250823975,0.825481832027435,,0.333333343267441,1.0,5.86330652236938,7.44107437133789,0.740772068500519,20.7270412445068,0.470588237047195,17.6330165863037,-0.395265847444534,3.6948127746582
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,2.34375,-0.00447217142209411,5.11288404464722,327.382263183594,1.13416683673859,-0.000343292398611084,338.857635498047,0.779039084911346,0.333333343267441,1.5,0.0,-1.39431194838835e-05,374.345489501953,0.117851130664349,0.0,1.89384686946869,222.997207641602,0.0,0.0,0.0,6.0,0.16666667163372,1.30671286582947,36.6865196228027,0.40824830532074,0.0,0.901047587394714,0.433012694120407,0.0,42.0,0.0,0.20412415266037,0.0,0.40824830532074,0.102062076330185,0.0,0.102062076330185,0.0,0.0,0.0,0.288675129413605,0.0,0.0,45.0,0.102062076330185,0.0,0.0,0.0589255653321743,0.235702261328697,7.35998821258545,0.0,5.0,0.0,0.25,7.16618537902832,0.235702261328697,8.33237075805664,358.010009765625,0.0,5.33237028121948,0.0,1.16618525981903,4.69023466110229,0.0,0.0,0.473668783903122,3.14982986450195,0.0,26.0200004577637,0.0,0.0,2.39809012413025,6.08364343643188,0.0269772820174694,5.14285707473755,0.25,3.04182171821594,-0.00865923427045345,1.64982986450195
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,4.67999982833862,0.0752434656023979,10.7675848007202,789.323608398438,1.00856387615204,0.0536388121545315,859.956176757812,0.623534619808197,1.0,4.3878116607666,0.0,-0.0475464202463627,1144.84313964844,0.313660830259323,5.0,3.87427687644958,945.917175292969,0.0884123668074608,1.0,1.0,0.0,0.565622448921204,2.77535319328308,681.85009765625,2.110426902771,0.0263853166252375,2.10221409797668,2.52277731895447,0.0,323.0,0.0416666679084301,1.44199883937836,0.0,3.0443069934845,0.0680413842201233,0.472422391176224,0.184195280075073,0.0,1.04004192352295,1.65096366405487,2.25170421600342,1.65096366405487,0.0,170.0,0.0240562614053488,1.0,0.0,0.0499732792377472,0.610434114933014,23.9456043243408,0.117851130664349,0.0,0.0,0.623062372207642,25.1114349365234,0.652079582214355,27.7571105957031,394.070007324219,0.0,20.8252925872803,0.0,17.8306789398193,7.84846973419189,1.5,0.0,0.846672356128693,4.43060493469238,1.5,110.029998779297,0.0,2.0,3.26190948486328,1.65096366405487,0.298336118459702,12.0714282989502,0.5,5.85380077362061,-0.236037582159042,1.67259275913239
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,5.77777767181396,0.200271517038345,10.5520420074463,627.04638671875,0.978095650672913,-0.0743746683001518,694.000244140625,0.57672393321991,0.800000011920929,3.27272725105286,2.0,0.0291616916656494,883.712585449219,0.270205736160278,4.0,4.71387338638306,839.52197265625,0.146443098783493,0.0,0.0,0.0,0.25,2.94971776008606,574.790283203125,2.17851138114929,0.0,2.01174688339233,2.61734342575073,0.0,327.0,0.0277777779847383,1.30858826637268,0.142857149243355,2.65258955955505,0.0833333358168602,1.00191926956177,0.096225045621395,0.0,1.78885436058044,2.40685200691223,0.804737865924835,2.00788974761963,0.0,184.0,0.0277777779847383,2.0,0.0,0.0277777779847383,0.50809121131897,17.0978755950928,0.235702261328697,0.0,0.0,0.528737425804138,15.9925518035889,0.459544599056244,20.8773059844971,394.040008544922,0.0,22.3209190368652,0.0,16.6567363739014,7.9423942565918,0.142857149243355,2.0,0.784767091274261,3.9543604850769,1.06904494762421,52.5999984741211,0.0,2.0,2.56051349639893,3.30192732810974,0.560497939586639,12.0714282989502,0.444444447755814,8.59655952453613,-0.398015141487122,1.72709548473358
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,9.42768573760986,0.121464982628822,21.27565574646,1668.76000976562,2.46102857589722,-0.0368135124444962,1928.88525390625,1.58153247833252,0.857142865657806,7.038733959198,1.0,-0.245803594589233,2724.533203125,0.81821471452713,10.0,8.79303169250488,2691.50561523438,0.467776983976364,1.0,1.0,0.0,1.25786304473877,7.15690565109253,2528.32861328125,5.68117904663086,0.0781292915344238,5.58405637741089,8.07079792022705,0.0,2154.0,0.118116065859795,3.66032886505127,0.0,10.8452682495117,0.136082768440247,2.74849605560303,0.276854544878006,1.0,0.792028784751892,6.48384094238281,4.51871728897095,1.16361248493195,0.0,588.0,0.0481125228106976,1.0,0.0,0.0817336365580559,1.48486232757568,51.7134284973145,0.838727176189423,0.0,1.0,1.75102126598358,44.0287208557129,1.94033169746399,62.6876525878906,765.130004882812,0.0,62.3683853149414,0.0,63.2957305908203,14.9818801879883,2.19557762145996,1.0,0.832851707935333,8.51706409454346,0.812599003314972,118.480003356934,0.0,4.0,6.66270399093628,4.52188587188721,0.753110826015472,24.2711067199707,0.461538463830948,14.4383792877197,-0.371339350938797,3.72386336326599
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,11.4075002670288,-0.0238341130316257,19.8217792510986,1737.19714355469,2.99976396560669,0.0377779640257359,1961.212890625,1.84432637691498,1.0,7.33506965637207,0.0,-0.0549494549632072,2588.88305664062,1.02273321151733,16.0,9.36515808105469,2489.35864257812,0.603829324245453,0.0,6.0,0.0,1.36241543292999,7.46414279937744,2123.67895507812,3.74524021148682,0.176776692271233,5.6310772895813,5.30019283294678,0.0,2492.0,0.201184466481209,3.70964646339417,0.400594353675842,5.92872953414917,0.268728733062744,2.59251117706299,0.290612131357193,0.0,7.11540079116821,1.9222846031189,2.01131105422974,2.53436899185181,0.0,814.0,0.087630569934845,3.0,0.0,0.0693057775497437,1.82908844947815,30.3234062194824,0.348461717367172,3.0,0.0,2.1013240814209,31.9925518035889,1.89715969562531,42.988826751709,2608.03002929688,0.0,42.6530113220215,0.0,36.6567344665527,16.8516178131104,0.0,0.0,0.652463972568512,9.69602966308594,0.0,27.6900005340576,0.0,0.0,7.39659214019775,21.7277736663818,0.433087289333344,22.6800003051758,0.5,18.0246696472168,-0.223544538021088,4.55578422546387
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.80622839927673,-0.0212455000728369,9.30096530914307,671.283203125,1.15187275409698,-0.033577099442482,759.587097167969,0.591205477714539,0.5,2.25,0.0,-0.0715056657791138,1009.60852050781,0.284130305051804,6.0,4.08701467514038,904.378234863281,0.0723724663257599,0.0,0.0,0.0,0.511299014091492,2.58578085899353,485.589569091797,2.66998910903931,0.0,1.98182582855225,2.97765898704529,0.0,188.0,0.106913715600967,1.08014357089996,0.0,4.23471641540527,0.0555555559694767,0.420854866504669,0.198741674423218,2.0,0.0,3.53277564048767,1.16385459899902,0.0,0.0,110.0,0.020833333954215,0.0,0.0,0.0685906410217285,0.94173264503479,29.6944217681885,0.438832193613052,0.0,0.0,1.09986865520477,17.3427772521973,1.14176058769226,26.910343170166,124.059997558594,0.0,31.6846027374268,0.0,29.1615123748779,7.26354789733887,0.5,0.0,0.563072204589844,3.66602420806885,0.0,60.1599998474121,0.0,2.0,2.89460110664368,0.5,0.135993793606758,10.0833330154419,0.333333343267441,5.11154460906982,0.000715754518751055,1.90005350112915
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,11.4075002670288,0.59689736366272,20.7338409423828,1740.57543945312,2.69823408126831,-0.703916966915131,1979.82788085938,1.69896376132965,1.0,7.65052080154419,3.0,0.746209442615509,2709.419921875,0.9185471534729,5.0,8.94894886016846,2685.04223632812,0.492772251367569,1.0,1.0,0.0,0.840790271759033,7.49246788024902,2642.88720703125,4.00450420379639,0.0510949455201626,5.39859533309937,7.04836750030518,0.0,2240.0,0.041490912437439,3.64358472824097,0.360562384128571,8.68505859375,0.151374712586403,2.25767683982849,0.251375645399094,0.0,2.30076956748962,5.03232908248901,2.64660596847534,3.53539276123047,0.0,633.0,0.0422115363180637,3.0,0.0,0.0517708286643028,1.22102105617523,40.9889869689941,0.164266422390938,1.0,1.0,1.68742859363556,41.7160797119141,1.77934956550598,52.1403656005859,1453.11999511719,0.0,55.3205757141113,0.0,61.4680061340332,15.699312210083,1.31037068367004,2.0,0.74068409204483,8.61942958831787,1.73205077648163,,2.38110160827637,3.0,6.16586446762085,4.39190816879272,1.06620156764984,24.2711067199707,0.5,9.80857467651367,-0.779549896717072,3.97224426269531
+InChI%3D1S%2FCClN%2Fc2-1-3,2.0,0.00706765288487077,2.70710682868958,47.3094863891602,0.0,0.0,32.8861351013184,0.0,1.0,0.0,0.0,0.0,13.36851978302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,11.0727415084839,0.0,0.0,0.0,0.0,4.11792278289795,0.0,3.44227266311646,2.01999998092651,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,0.735851228237152,0.790553510189056,0.0,23.7900009155273,0.0,0.0,0.253546267747879,0.0,0.127181217074394,3.0,0.5,0.0,-0.0706582590937614,0.0
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,7.51300716400146,0.0073405560106039,14.6564893722534,1149.76879882812,4.53839540481567,0.00651648081839085,1334.36315917969,3.46967554092407,1.0,4.26035499572754,0.0,0.0237545687705278,1803.46496582031,2.2895667552948,5.0,7.41226863861084,1728.79504394531,1.40211200714111,0.0,0.0,7.0,0.98254805803299,5.82879686355591,1592.57690429688,2.58604741096497,0.0,4.62664175033569,3.69925904273987,0.144337564706802,925.0,0.176776692271233,3.11371231079102,0.0,5.05335521697998,0.268728733062744,2.17678999900818,0.321817278862,0.0,0.0,1.53261888027191,1.25089049339294,0.0,0.0298142395913601,346.0,0.0809346437454224,0.0,0.0,0.144024193286896,2.27472257614136,29.5519638061523,0.136082768440247,1.0,0.0,3.15866279602051,29.3695545196533,3.89306855201721,41.6260566711426,876.059997558594,0.0,39.2444381713867,0.0,33.9027099609375,12.1555290222168,0.0,1.0,,8.24893474578857,0.0,,0.5,0.0,7.12454414367676,14.3924131393433,0.344862997531891,15.8790168762207,0.5,14.4207906723022,-0.186039105057716,5.94784021377563
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,3.11111116409302,0.0,5.81999111175537,387.989349365234,0.589121699333191,0.0,404.009490966797,0.335167527198792,0.666666686534882,1.79999995231628,1.0,0.0,453.287109375,0.0823979601264,6.0,2.30209517478943,327.250152587891,0.0261891391128302,0.0,0.0,0.0,0.096225045621395,1.59538793563843,119.919326782227,0.492799282073975,0.0,1.10517168045044,0.594861328601837,0.0,64.0,0.0,0.348461717367172,0.0,0.492799282073975,0.102062076330185,0.144337564706802,0.0721687823534012,0.0,2.00414514541626,0.0,0.20412415266037,0.5,0.0,60.0,0.0320750139653683,0.0,0.0,0.0185185186564922,0.179152488708496,8.0,0.0,0.0,0.0,0.174792468547821,8.0,0.119434997439384,9.0,200.0,0.0,7.0,0.0,3.0,4.67120838165283,0.0,0.0,0.864949405193329,2.60760712623596,0.0,0.0,0.0,0.0,1.6148077249527,7.73231601715088,0.0,6.125,0.400000005960464,3.96540641784668,0.0,1.03527474403381
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,9.90397834777832,-0.0641415268182755,15.8280630111694,1353.05261230469,2.40588784217834,0.222382694482803,1533.67407226562,1.60089433193207,0.800000011920929,5.28979587554932,2.0,-0.224290192127228,2049.28735351562,0.910751640796661,4.0,6.61249589920044,2320.94677734375,0.45286962389946,0.0,6.0,2.0,0.462558060884476,5.21059322357178,2265.66381835938,2.78817558288574,0.0,4.04826259613037,4.64399576187134,0.0,888.0,0.088229551911354,2.64796280860901,0.0,6.87403726577759,0.0680413842201233,1.52387678623199,0.135508760809898,1.0,5.30713558197021,4.25141477584839,1.10490465164185,3.52267241477966,0.0,296.0,0.0240562614053488,1.0,1.0,0.0447789765894413,1.15230226516724,31.3961486816406,0.252697080373764,5.0,0.0,1.76410114765167,24.7786617279053,2.22228002548218,32.2727813720703,1429.05004882812,0.0,40.1422080993652,0.0,42.2249526977539,13.5734367370605,0.200000002980232,2.0,0.876177489757538,7.7458233833313,0.63245552778244,46.6100006103516,0.0,2.0,4.81777048110962,7.29205322265625,0.542907118797302,19.0476188659668,0.444444447755814,14.2187824249268,-0.286323249340057,3.47140550613403
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,6.96320009231567,0.360099762678146,12.9578189849854,1207.44067382812,2.44198513031006,-0.304866284132004,1369.88317871094,1.7319929599762,1.0,3.99583768844604,0.0,0.23638890683651,1816.08374023438,1.05641639232635,6.0,5.9191722869873,1636.10144042969,0.691300928592682,1.0,2.0,1.0,0.453836262226105,4.6585807800293,1359.87475585938,2.09335231781006,0.0,3.6934642791748,3.1781849861145,0.096225045621395,676.0,0.020833333954215,2.60328769683838,0.0,4.05087852478027,0.272165536880493,1.99047183990479,0.415355086326599,0.0,1.94455397129059,3.74492192268372,1.03025674819946,1.78201687335968,0.0360843911767006,326.0,0.0818603560328484,1.0,0.0,0.114694587886333,0.842056930065155,26.7566547393799,0.0833333358168602,2.0,1.0,1.13996815681458,24.3329582214355,1.31128811836243,33.6354637145996,990.059997558594,1.0,30.5012989044189,0.0,26.6618537902832,11.2510347366333,0.0,1.0,0.845387399196625,6.81867361068726,0.5,,1.5,0.0,5.03118896484375,3.76916909217834,0.420452952384949,14.4099721908569,0.5,7.94180536270142,-0.405461221933365,3.67008090019226
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,5.91499996185303,-0.0297609008848667,11.4222850799561,867.3154296875,1.11445260047913,0.108924016356468,957.790771484375,0.699345469474792,0.800000011920929,3.81096410751343,0.0,-0.0737990215420723,1227.57019042969,0.341015696525574,6.0,5.02725315093994,1122.13122558594,0.161826550960541,1.0,0.0,0.0,0.53787088394165,3.03359055519104,770.507629394531,2.66405010223389,0.0,2.16881251335144,2.79942178726196,0.0,394.0,0.125400274991989,1.33240854740143,0.0,3.42391967773438,0.0680413842201233,0.785817086696625,0.184195280075073,2.0,1.03570473194122,2.40685200691223,1.14693319797516,1.66633629798889,0.0,204.0,0.0240562614053488,1.0,1.0,0.0653127580881119,1.11230373382568,32.6944198608398,0.333333343267441,0.0,1.0,0.889656066894531,20.7858657836914,0.936864912509918,30.4366092681885,415.059997558594,0.0,38.1765632629395,0.0,22.3388557434082,9.74972629547119,0.0,1.0,0.837151050567627,4.80439043045044,0.333333343267441,45.060001373291,0.0,0.0,3.50465774536133,1.65096366405487,0.352709263563156,13.0666666030884,0.444444447755814,6.4474196434021,-0.191585466265678,2.42682385444641
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,3.59999990463257,-0.0120851658284664,8.43072128295898,642.672729492188,2.15188241004944,-0.00141777843236923,708.489624023438,1.3444105386734,1.0,2.21453285217285,0.0,-8.63958412082866e-05,915.533935546875,0.915320217609406,0.0,3.35415959358215,795.748779296875,0.174703046679497,1.0,3.0,4.0,0.863500475883484,2.6792049407959,469.149505615234,1.83847367763519,0.0,1.46274888515472,2.72335362434387,0.0,150.0,0.179115906357765,1.04373681545258,0.0,2.77096581459045,0.0680413842201233,0.196418553590775,0.175366476178169,0.0,2.88884544372559,3.14734530448914,0.993793487548828,4.83966255187988,0.0,95.0,0.0680413842201233,0.0,0.0,0.137754127383232,1.52066850662231,11.7744693756104,0.232307806611061,3.0,0.0,1.88056206703186,11.3320922851562,1.93211650848389,15.6641836166382,851.010009765625,0.0,14.9962759017944,0.0,11.3283681869507,7.87793493270874,0.0,0.0,0.769012808799744,4.78990936279297,0.0,20.2299995422363,0.0,0.0,4.39344358444214,1.65096366405487,0.0752622708678246,9.09090900421143,0.5,6.83080291748047,-0.0240425206720829,2.98719000816345
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,6.96320009231567,0.329808801412582,13.7591485977173,1099.60949707031,3.59452939033508,-0.25175353884697,1237.93249511719,1.83714950084686,0.800000011920929,4.56599283218384,2.0,0.0662044435739517,1656.39868164062,1.00972270965576,3.0,5.65634155273438,1641.51721191406,0.558323085308075,0.0,4.0,0.0,1.41261446475983,4.40707874298096,1381.26000976562,3.35823965072632,0.111803397536278,3.02868127822876,4.78171539306641,0.0,612.0,0.112873218953609,1.80924606323242,1.5,6.22201204299927,0.0555555559694767,1.007479429245,0.205950379371643,3.0,1.83426427841187,3.30192732810974,1.80055010318756,1.24957597255707,0.0,247.0,0.0161374304443598,3.0,0.0,0.0614824593067169,2.22813415527344,55.5998229980469,0.284517794847488,2.0,0.0,3.04332137107849,38.3745613098145,3.2469265460968,53.8121948242188,535.090026855469,0.0,63.9124336242676,1.0,60.8240852355957,13.6315879821777,0.0,0.0,0.892308473587036,8.70742702484131,0.0,82.4800033569336,0.0,0.0,7.02948188781738,0.57235711812973,0.571382164955139,16.0555553436279,0.444444447755814,3.48040437698364,-0.443670034408569,4.97243309020996
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,8.39273357391357,0.0860730707645416,17.0351696014404,1224.83715820312,2.00633978843689,0.00443347822874784,1398.60314941406,1.20643925666809,0.833333313465118,5.78566741943359,1.0,-0.175160065293312,1875.19946289062,0.56406170129776,10.0,7.0639533996582,1855.22973632812,0.29854542016983,1.0,3.0,1.0,0.706757128238678,6.11358737945557,1701.35424804688,3.6280472278595,0.0134987309575081,4.64497089385986,5.85896444320679,0.0,1252.0,0.0661965683102608,2.73689436912537,0.0,8.01988983154297,0.16666667163372,1.78992223739624,0.207630321383476,0.0,2.34158778190613,4.75006055831909,2.67215824127197,2.70870018005371,0.0,419.0,0.0555555559694767,1.0,0.0,0.0515406094491482,0.927522778511047,29.4150581359863,0.497890949249268,0.0,1.0,1.21761894226074,27.0740013122559,1.21314382553101,42.9639701843262,1094.06005859375,0.0,38.8159103393555,0.0,42.4468231201172,12.6327209472656,0.0,1.0,0.799115002155304,6.98101139068604,0.16666667163372,41.8199996948242,0.0,0.0,5.14271450042725,7.73910045623779,0.534758746623993,19.3263893127441,0.454545468091965,13.9592924118042,-0.315618097782135,2.89777374267578
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,8.0222225189209,0.21894645690918,15.4054126739502,1115.69921875,1.67415964603424,-0.349236398935318,1262.02917480469,1.02911341190338,1.0,5.0,1.0,0.270592927932739,1647.515625,0.438368439674377,11.0,6.93541383743286,1555.09802246094,0.189631953835487,1.0,0.0,0.0,0.539568066596985,5.85111379623413,1260.04211425781,3.00305604934692,0.0,3.80189442634583,5.14320707321167,0.0,1020.0,0.0397772379219532,2.36154246330261,0.0,6.05717945098877,0.151374712586403,1.27455353736877,0.317625373601913,1.0,0.0,6.37222766876221,1.59969234466553,0.0,0.0,408.0,0.0518340393900871,0.0,0.0,0.075598880648613,0.82417219877243,33.9857559204102,0.235702261328697,0.0,1.0,0.906366407871246,26.4442329406738,0.894934296607971,39.0816497802734,541.070007324219,0.0,40.0517578125,0.0,39.5063323974609,11.2339496612549,0.25,2.0,0.745951771736145,6.13524007797241,0.0,61.689998626709,0.5,1.0,4.40555047988892,4.9417290687561,0.466754287481308,17.3553714752197,0.5,12.8046846389771,-0.269379913806915,2.74128437042236
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,6.07438039779663,0.381152480840683,12.1817979812622,1134.984375,1.92604613304138,-0.371913105249405,1250.59533691406,1.23251724243164,0.600000023841858,5.26446294784546,0.0,0.259397923946381,1630.1513671875,0.858242869377136,0.0,4.17532110214233,1489.47106933594,0.506593585014343,0.0,5.0,0.0,1.55484712123871,3.71286463737488,1391.44189453125,1.77000296115875,0.25,2.59263896942139,3.24501752853394,0.0,452.0,0.0,1.95772755146027,0.0,3.7614369392395,0.0680413842201233,1.15188384056091,0.144337564706802,0.0,1.08712863922119,1.5,2.17303252220154,3.76471042633057,0.0,196.0,0.020833333954215,0.0,0.0,0.0452491343021393,1.01815342903137,23.9276924133301,0.0,1.0,1.0,1.47036910057068,21.0014228820801,1.46226322650909,29.411584854126,1281.06005859375,1.0,24.499979019165,0.0,28.7498378753662,11.5337657928467,0.0,1.0,0.772924661636353,6.87216854095459,0.0,,4.0612621307373,0.0,5.66419172286987,0.0,0.328258574008942,14.0625,0.375,0.94494080543518,-0.335463553667068,2.72152900695801
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,8.44444465637207,-0.046521820127964,15.2840929031372,1216.58874511719,2.18896913528442,0.33311465382576,1395.40124511719,1.27129185199738,1.0,4.4963264465332,2.0,-0.333760142326355,1912.32104492188,0.611510455608368,4.0,6.62723159790039,2129.93041992188,0.249587744474411,0.0,4.0,1.0,0.65088826417923,5.11328125,2010.90954589844,3.47563576698303,0.0,3.59598755836487,5.68105602264404,0.0,754.0,0.153112486004829,2.13680672645569,0.16666667163372,8.44493675231934,0.0680413842201233,1.07108044624329,0.175366476178169,0.0,4.37438154220581,6.67872285842896,1.35748136043549,8.9466781616211,0.0,244.0,0.0240562614053488,2.0,1.0,0.0588708110153675,1.35819792747498,23.4578647613525,0.472972095012665,1.0,0.0,2.019127368927,22.4911079406738,2.47780919075012,30.4872283935547,1301.05004882812,0.0,36.760066986084,0.0,38.1515693664551,12.5967149734497,0.200000002980232,2.0,0.79919421672821,6.38655233383179,1.09204828739166,55.8400001525879,0.0,2.0,4.63630247116089,2.31898379325867,0.675135433673859,18.0499992370605,0.5,8.05601978302002,-0.401711314916611,3.14649605751038
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,7.34999990463257,0.294630765914917,11.9662551879883,782.190612792969,0.96049278974533,-0.179339334368706,842.194885253906,0.639119148254395,1.0,5.77777767181396,0.0,0.0879173949360847,1031.74621582031,0.280723690986633,6.0,4.47630262374878,935.954772949219,0.151393130421638,1.0,0.0,0.0,0.44160071015358,3.18331098556519,803.711669921875,1.53058302402496,0.0,2.54541063308716,1.89444768428802,0.0,500.0,0.0,1.54065799713135,0.0,2.42195320129395,0.0833333358168602,1.03473269939423,0.117851130664349,0.0,2.96148872375488,1.19055080413818,1.10517168045044,1.81985867023468,0.0,238.0,0.0277777779847383,1.0,1.0,0.0237628296017647,0.40736648440361,18.6289024353027,0.0,0.0,2.0,0.394677221775055,18.1595726013184,0.419073104858398,23.237943649292,721.049987792969,0.0,20.6575717926025,0.0,18.3806686401367,9.58385372161865,0.0,1.0,0.973190546035767,4.75847434997559,0.5,57.4199981689453,0.16666667163372,0.0,3.31377935409546,4.32963848114014,0.436180055141449,14.0625,0.5,6.45510816574097,-0.383918553590775,1.65579080581665
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,5.96982145309448,0.407260537147522,13.9746913909912,977.977600097656,1.76651644706726,-0.195565566420555,1108.44079589844,1.22604632377625,0.800000011920929,4.26666688919067,0.0,-0.0654670000076294,1537.60034179688,0.592036783695221,5.0,6.03379964828491,1455.75073242188,0.33039590716362,0.0,3.0,0.0,1.76937770843506,3.7203311920166,1159.6171875,4.54256200790405,0.272833198308945,2.9945707321167,5.17491149902344,0.0,622.0,0.288575828075409,1.77472567558289,0.5,6.12032604217529,0.0680413842201233,1.06855046749115,0.150174587965012,1.0,3.66545391082764,1.65096366405487,2.83950853347778,3.71132397651672,0.0,248.0,0.0240562614053488,2.0,0.0,0.0491262935101986,2.02742528915405,34.0465621948242,0.550863802433014,0.0,0.0,2.00426173210144,30.0952663421631,2.23486733436584,40.2879829406738,1063.06005859375,0.0,40.314338684082,1.0,37.6660423278809,12.2618455886841,0.0,0.0,0.791192770004272,6.32492589950562,1.0,57.3699989318848,0.0,1.0,5.79555225372314,1.65096366405487,0.471000880002975,16.0555553436279,0.444444447755814,5.85380077362061,-0.453077703714371,3.19294619560242
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,9.08734703063965,-0.0021117920987308,16.8302154541016,1720.64086914062,3.21455359458923,-0.0507647804915905,1991.37036132812,2.22136640548706,0.833333313465118,5.01925945281982,0.0,0.0489035360515118,2708.82958984375,1.28171324729919,10.0,8.53117275238037,2660.06323242188,0.766956984996796,0.0,1.0,2.0,0.928746819496155,6.69637727737427,2493.31762695312,3.41798567771912,0.0625,5.12962818145752,5.31826782226562,0.144337564706802,1341.0,0.100592233240604,3.20806431770325,0.0,6.4819278717041,0.287457466125488,2.2046582698822,0.244320973753929,1.0,0.0,0.685006737709045,1.45105040073395,0.0,0.0559016987681389,456.0,0.099381260573864,0.0,1.0,0.0869406387209892,1.75826609134674,33.1527061462402,0.216506347060204,5.0,0.0,2.29368257522583,29.308837890625,2.4710488319397,40.4543762207031,1657.05004882812,0.0,39.2329559326172,0.0,36.9735794067383,14.2600069046021,0.0,0.0,0.874534785747528,8.49998664855957,0.0,,0.5,0.0,6.5637903213501,25.4285526275635,0.294212251901627,18.7810649871826,0.454545468091965,12.8416290283203,-0.133300393819809,4.73718118667603
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,8.58950614929199,-0.0518971160054207,17.9054126739502,1192.13110351562,1.81282818317413,0.075936384499073,1363.19921875,1.19936168193817,1.0,6.04640102386475,3.0,-0.0255056992173195,1837.49987792969,0.543087422847748,8.0,8.01730346679688,1791.27563476562,0.304241746664047,1.0,2.0,1.0,0.733419120311737,5.52457904815674,1477.74194335938,4.80073833465576,0.0134987309575081,4.73503637313843,5.08550453186035,0.0,1565.0,0.0871115773916245,2.91460776329041,0.200000002980232,7.05280017852783,0.151374712586403,2.07380795478821,0.268025726079941,1.0,1.02598559856415,5.04042720794678,2.8900158405304,1.61683428287506,0.0,535.0,0.0464116781949997,2.0,0.0,0.0607335232198238,1.11066746711731,39.6767501831055,0.786566078662872,0.0,0.0,1.081822514534,31.0220146179199,1.20987808704376,50.8040962219238,744.090026855469,0.0,50.5209350585938,0.0,41.1273612976074,12.9284105300903,0.5,1.0,0.891068935394287,6.94492292404175,0.81649661064148,,0.0,1.0,5.08771133422852,4.55375957489014,0.851589143276215,20.3136005401611,0.5,12.6744508743286,-0.439231991767883,3.10441184043884
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,5.02422142028809,-0.00109663745388389,9.8449354171753,780.319885253906,1.07499957084656,-0.022501839324832,855.311401367188,0.706988573074341,1.0,3.32409977912903,1.0,0.0105084888637066,1078.45239257812,0.341370403766632,6.0,4.13940525054932,948.019287109375,0.169737562537193,,1.0,1.0,0.472573101520538,2.60883259773254,621.462097167969,1.94286894798279,0.0,2.00753474235535,2.12706422805786,0.0,262.0,0.107142858207226,1.16523063182831,0.0,2.76955556869507,0.0680413842201233,0.663434386253357,0.184195280075073,,1.14297616481781,2.40685200691223,0.964203774929047,0.934275984764099,0.0,155.0,0.0240562614053488,,0.0,0.0653127580881119,0.960093557834625,29.559965133667,0.16666667163372,1.0,1.0,0.797893106937408,17.5679378509521,0.88656210899353,26.1910629272461,328.040008544922,,32.6824417114258,,18.1761169433594,8.60137176513672,0.0,1.0,0.809719264507294,4.60340785980225,0.0,32.5900001525879,0.0,,3.29439663887024,2.14426136016846,0.186987280845642,11.0769233703613,0.5,7.57937431335449,-0.0831747055053711,2.21659779548645
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,12.1427717208862,-0.061580378562212,21.4409465789795,1548.13269042969,2.43346571922302,0.0359046123921871,1767.92236328125,1.55989801883698,1.0,7.57119989395142,1.0,0.20310840010643,2355.9296875,0.764832019805908,10.0,9.49330711364746,2468.00170898438,0.381192266941071,0.0,3.0,0.0,0.684409618377686,7.18378400802612,2231.24951171875,4.7967700958252,0.0134987309575081,5.76849460601807,6.49916553497314,0.0,2512.0,0.127899244427681,3.61281490325928,0.57235711812973,8.71041011810303,0.16666667163372,2.32803773880005,0.196817278862,0.0,3.95035934448242,5.81609010696411,2.58726644515991,4.21094274520874,0.0,668.0,0.0555555559694767,3.0,0.0,0.0613085217773914,1.31620895862579,37.3239860534668,0.770685791969299,1.0,2.0,1.49905526638031,34.8451194763184,1.612144947052,50.6835289001465,1589.08996582031,0.0,52.4173965454102,0.0,53.022144317627,15.9872226715088,0.0,3.0,0.892799735069275,8.39499950408936,0.825481832027435,69.4800033569336,0.16666667163372,1.0,5.7998948097229,8.61584568023682,0.818706035614014,25.2622222900391,0.5,15.8731393814087,-0.407630890607834,3.86300849914551
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,6.55401659011841,0.186295419931412,11.2591485977173,874.467224121094,1.98200595378876,-0.198853492736816,963.383728027344,1.24642074108124,1.0,3.81096410751343,0.0,0.0895030573010445,1234.15881347656,0.787663698196411,0.0,4.45997476577759,1230.81616210938,0.294696837663651,1.0,5.0,4.0,0.433186739683151,3.71103000640869,967.309692382812,1.81854486465454,0.0,2.44783616065979,3.08989310264587,0.0,390.0,0.098470412194729,1.82431471347809,0.0,3.77645373344421,0.0555555559694767,0.743387579917908,0.189678534865379,0.0,3.18555998802185,3.53277564048767,0.811611413955688,3.28384494781494,0.0,207.0,0.0240562614053488,0.0,0.0,0.0625831782817841,0.963741898536682,16.8544330596924,0.19245009124279,4.0,1.0,1.29813599586487,16.3292026519775,1.38711190223694,21.6302623748779,1234.0400390625,0.0,22.3257579803467,0.0,20.9344120025635,9.95490550994873,0.0,1.0,0.733306705951691,5.9418625831604,0.0,,1.5,0.0,4.15121936798096,2.02732348442078,0.266136974096298,13.0666666030884,0.5,5.19102096557617,-0.200005933642387,2.90400981903076
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,9.83364868164062,0.397346585988998,14.7781744003296,1357.98132324219,13.7110996246338,-0.366467952728271,1475.92126464844,11.2262506484985,1.0,8.0,0.0,0.186016753315926,1821.19775390625,12.0262660980225,0.0,4.97487354278564,1820.50048828125,6.70454072952271,0.0,8.0,0.0,4.38178062438965,4.10615539550781,1649.79467773438,2.87132024765015,0.670820415019989,1.78033006191254,4.62132024765015,0.0,792.0,0.0,1.29549515247345,1.44224953651428,3.32582521438599,0.0,0.603553414344788,0.0,0.0,4.36259603500366,0.0,1.85355341434479,0.0,0.0,282.0,0.0,4.0,0.0,0.0,6.58407163619995,57.9097175598145,0.0,5.0,0.0,11.3550128936768,55.9487342834473,11.9540205001831,74.1847991943359,1258.09997558594,2.0,61.4398422241211,2.0,67.8181686401367,16.7507877349854,0.0,0.0,0.882901430130005,14.4787397384644,0.0,171.320007324219,0.0,0.0,15.9270429611206,1.89464569091797,0.595385253429413,19.0,0.5,0.0,-0.470932185649872,13.5658483505249
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,7.34999990463257,0.101045526564121,12.8783149719238,1268.05029296875,2.69311714172363,-0.0436875633895397,1361.08178710938,1.10713028907776,1.0,5.77777767181396,1.0,-0.0335948430001736,1662.412109375,0.616293370723724,1.0,4.41208791732788,1628.32788085938,0.492122799158096,0.0,5.0,2.0,1.22461128234863,3.13549852371216,1375.48559570312,3.04986238479614,0.0,1.10313367843628,4.11481142044067,0.0,478.0,0.444055199623108,0.70104455947876,0.0,3.35990405082703,0.0,0.478822350502014,0.0,3.0,0.800000011920929,3.20884418487549,1.58251559734344,6.10283517837524,0.0,193.0,0.0,0.0,1.0,0.0,2.4761700630188,46.4004707336426,0.536491930484772,1.0,0.0,3.21433639526367,25.0254306793213,2.6402428150177,43.0775604248047,721.059997558594,1.0,53.3813018798828,0.0,44.2185325622559,12.8436946868896,0.0,3.0,0.735301077365875,7.03632116317749,0.0,45.6100006103516,0.0,1.0,6.14688587188721,0.0,0.303102254867554,16.0,0.5,2.17637634277344,-0.192894443869591,3.87249732017517
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,6.84000015258789,-0.0761639997363091,13.9493827819824,1337.90588378906,2.1705105304718,-0.050009161233902,1548.69799804688,1.30794787406921,0.833333313465118,3.44250011444092,2.0,0.0303353201597929,2093.9970703125,0.587034225463867,10.0,7.38314485549927,2063.58349609375,0.321749895811081,0.0,0.0,0.0,0.571664392948151,6.09181356430054,1622.25720214844,2.88035488128662,0.0,4.80068922042847,4.62608289718628,0.0,852.0,0.123358629643917,2.78136515617371,0.0,6.07457494735718,0.25,2.08330392837524,0.359116762876511,2.0,0.0,5.29643678665161,1.07690334320068,0.0,0.0,372.0,0.0655555576086044,0.0,0.0,0.100771859288216,1.19823515415192,36.8654594421387,0.328532844781876,0.0,0.0,1.44020092487335,27.2881927490234,1.44028222560883,39.8564071655273,520.059997558594,0.0,45.4246215820312,0.0,42.3315277099609,11.675443649292,0.0,0.0,0.802318096160889,6.58302116394043,0.0,,3.30192732810974,0.0,4.8213062286377,6.70422315597534,0.205220639705658,14.9173555374146,0.454545468091965,12.4174356460571,-0.0579583048820496,3.36758232116699
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,7.92000007629395,-0.0313447676599026,18.1103668212891,1601.95385742188,2.70903849601746,0.0448005571961403,1880.13195800781,1.62452936172485,1.0,4.9886622428894,0.0,-0.0466497465968132,2746.41015625,0.939735293388367,6.0,7.02354145050049,3009.93505859375,0.491517186164856,0.0,4.0,2.0,1.35506510734558,5.75495624542236,2990.80493164062,5.45274448394775,0.0417188480496407,4.68422794342041,7.7232494354248,0.0,1042.0,0.310302168130875,3.88191843032837,0.0,11.4156951904297,0.0555555559694767,1.59969186782837,0.124002821743488,0.0,1.60000002384186,6.35979080200195,3.33808398246765,7.77664518356323,0.0,275.0,0.020833333954215,0.0,1.0,0.0460156425833702,2.14605331420898,35.2145195007324,1.05515933036804,0.0,0.0,2.999183177948,34.9408378601074,3.39197254180908,45.5904998779297,1175.10998535156,0.0,48.3741340637207,0.0,58.9513359069824,13.5449914932251,3.1143274307251,0.0,0.804620862007141,7.52378988265991,0.0,140.059997558594,0.0,6.0,6.34162855148315,0.5,0.37146258354187,21.043478012085,0.5,5.60793161392212,-0.0953986644744873,3.63772749900818
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,9.0,0.089429996907711,18.7338409423828,1666.56994628906,3.14340925216675,-0.0248885825276375,1928.92138671875,2.2006471157074,0.875,5.51770114898682,2.0,-0.0457441247999668,2411.59497070312,1.0022120475769,12.0,8.62395191192627,2218.34399414062,0.467383503913879,0.0,3.0,0.0,1.76344215869904,7.03526210784912,2065.16577148438,3.77821469306946,0.16666667163372,5.55336618423462,5.5912127494812,0.496193736791611,1945.0,0.193447262048721,3.16624927520752,0.200000002980232,7.23982620239258,1.1257266998291,2.08709526062012,1.37706232070923,,2.66794109344482,5.31624794006348,2.38108277320862,3.33362126350403,0.407229274511337,644.0,0.584890842437744,,0.0,0.644676744937897,2.27008318901062,43.7489128112793,0.282117545604706,1.0,0.0,2.46572494506836,33.5639343261719,2.89146399497986,51.7153396606445,1654.05004882812,,41.5564880371094,,44.7920532226562,16.1278419494629,0.0,2.0,0.675468266010284,9.14603614807129,0.534522473812103,35.5299987792969,0.0,1.0,7.95922899246216,13.4274263381958,0.444388508796692,20.7270412445068,0.466666668653488,16.5227203369141,-0.260513782501221,4.81392240524292
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,7.05078125,-0.0216099880635738,15.5102252960205,1471.42553710938,2.66143131256104,0.0330466330051422,1678.77221679688,1.82313895225525,0.833333313465118,4.73338222503662,0.0,-0.00495807779952884,2317.80737304688,1.1090407371521,5.0,7.26439476013184,2112.4228515625,0.602760791778564,1.0,4.0,2.0,2.06355404853821,4.77535533905029,1785.0439453125,5.18705177307129,0.305901706218719,3.55136680603027,5.41288042068481,0.144337564706802,963.0,0.849341630935669,2.27266907691956,0.0,6.30896711349487,0.185395404696465,1.37566339969635,0.193289935588837,1.0,5.41495227813721,0.333333343267441,2.67547678947449,0.948683321475983,0.0559016987681389,376.0,0.067306250333786,0.0,1.0,0.0709031298756599,3.23851037025452,30.5671863555908,1.43566012382507,5.0,0.0,3.0693359375,25.4747428894043,3.17492485046387,38.2844696044922,1884.05004882812,0.0,35.4500503540039,0.0,28.3326835632324,13.8732557296753,0.0,0.0,0.96688199043274,7.83930349349976,0.0,,0.5,0.0,7.28543949127197,9.97135829925537,0.268169939517975,17.3553714752197,0.454545468091965,6.61037969589233,-0.138427585363388,4.57131814956665
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,5.78000020980835,-0.036921925842762,13.2946825027466,1334.40026855469,2.91507625579834,0.112313844263554,1578.75598144531,1.63957619667053,0.800000011920929,2.88000011444092,0.0,-0.0099572381004691,2251.54858398438,1.09604012966156,5.0,6.98735857009888,2078.9697265625,0.55140894651413,0.0,3.0,1.0,0.781547605991364,6.16994380950928,1976.88977050781,3.19980955123901,0.0294627826660872,3.9836163520813,5.90913867950439,0.269337564706802,660.0,0.100940354168415,2.98522782325745,0.5,7.26711702346802,0.330660581588745,1.86952304840088,0.415894269943237,2.0,0.0,1.65096366405487,1.45614206790924,0.0,0.0975683629512787,286.0,0.113880850374699,2.0,1.0,0.136699184775352,1.46335124969482,37.0544090270996,0.260110020637512,5.0,0.0,2.32610321044922,27.4227561950684,2.4907500743866,41.9586868286133,954.070007324219,0.0,39.6925430297852,0.0,52.5285339355469,11.7990818023682,0.0,0.0,0.637939214706421,6.8778018951416,0.0,,0.5,0.0,5.35858964920044,7.40685415267944,0.556942045688629,13.9591836929321,0.444444447755814,8.03965854644775,-0.32766792178154,3.77241659164429
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.25,0.348315328359604,13.0520420074463,796.617309570312,2.09586048126221,-0.233015611767769,900.247680664062,1.16360104084015,0.800000011920929,4.0,0.0,-0.00694260140880942,1205.74035644531,0.720294833183289,5.0,5.68915414810181,1163.7509765625,0.413613945245743,0.0,1.0,0.0,1.22706735134125,3.9424901008606,913.38818359375,3.5762243270874,0.111803397536278,2.40138983726501,4.84273242950439,0.0,540.0,0.0480260848999023,1.72493016719818,1.5,4.54367780685425,0.0680413842201233,0.984835684299469,0.155437618494034,0.0,2.07639455795288,1.65096366405487,1.83601915836334,2.36193585395813,0.0,233.0,0.0240562614053488,3.0,0.0,0.0446354746818542,2.21410799026489,33.0105018615723,0.232307806611061,0.0,0.0,2.25105738639832,32.4600944519043,1.68820190429688,41.1643333435059,569.080017089844,0.0,37.6506958007812,1.0,31.6485385894775,11.2868919372559,0.5,0.0,0.829289317131042,7.13374519348145,0.825481832027435,103.730003356934,0.0,2.0,6.25799083709717,1.65096366405487,0.470208436250687,15.0588235855103,0.444444447755814,5.85380077362061,-0.380379468202591,4.47626686096191
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,6.47750854492188,0.13592617213726,10.3889055252075,964.311828613281,2.82641243934631,-0.0589711889624596,1049.00427246094,1.89902973175049,1.0,3.59183669090271,0.0,-0.0123607590794563,1281.53381347656,0.932142496109009,0.0,4.20165205001831,1282.19982910156,0.497749954462051,0.0,4.0,6.0,0.332189947366714,3.43205499649048,1063.06201171875,1.4800351858139,0.0,2.11403369903564,2.53214144706726,0.0,312.0,0.0912870913743973,1.08106076717377,0.0,2.84669256210327,0.102062076330185,0.597758710384369,0.0589255653321743,0.0,3.22427701950073,0.5,0.538451671600342,1.17348229885101,0.0,166.0,0.102062076330185,0.0,1.0,0.0456435456871986,0.930532336235046,21.2622108459473,0.164266422390938,7.0,0.0,1.62101149559021,18.1702175140381,1.89332687854767,24.3916702270508,1043.03002929688,1.0,22.8344020843506,0.0,23.670093536377,10.1073045730591,0.0,1.0,0.763494312763214,6.71126556396484,0.0,45.6100006103516,0.0,1.0,4.99203586578369,7.47801208496094,0.206883445382118,12.0714282989502,0.5,5.72054958343506,-0.173496082425117,3.62861251831055
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.33333337306976,0.031750425696373,3.5773503780365,228.361831665039,0.0,0.0,194.132553100586,0.0,1.0,,0.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.577350258827209,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,62.6835975646973,0.0,0.0,0.0,0.0,12.5561504364014,0.0,47.9866561889648,4.03000020980835,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,0.487032920122147,2.4432008266449,0.0,0.0,0.0,0.0,3.31373596191406,0.0,0.129209727048874,4.0,0.5,0.0,-0.09635528922081,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,3.1640625,-0.0379353202879429,8.48312759399414,797.747131347656,1.04569065570831,0.115531235933304,889.320190429688,0.757674813270569,0.666666686534882,2.5,1.0,-0.0812270641326904,1154.87866210938,0.24280709028244,4.0,3.16114091873169,914.636352539062,0.165980935096741,0.0,1.0,0.0,1.90415191650391,2.22068309783936,587.211547851562,2.21394371986389,0.364465743303299,1.76329302787781,2.48772692680359,0.0,148.0,0.248977497220039,0.662478983402252,0.0,3.2981743812561,0.0833333358168602,0.426776707172394,0.125,4.0,0.0,0.5,1.7990380525589,0.0,0.0,89.0,0.0215165745466948,0.0,0.0,0.035155788064003,1.43480038642883,42.2110023498535,0.433012694120407,0.0,0.0,1.4123170375824,19.1393203735352,1.61534452438354,49.8860397338867,86.0500030517578,0.0,30.2516899108887,0.0,24.613899230957,8.2148380279541,0.0,0.0,0.609693706035614,4.20901727676392,0.0,,0.0,0.0,4.51179122924805,2.38110160827637,0.240633562207222,9.09090900421143,0.400000005960464,3.30192732810974,-0.139710411429405,1.79692077636719
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,11.5520000457764,0.20611684024334,16.4138488769531,1341.61596679688,1.43757474422455,-0.0712106227874756,1395.75463867188,0.721085786819458,1.0,9.58579921722412,2.0,0.17953260242939,1618.982421875,0.427973181009293,0.0,6.30984163284302,1580.68005371094,0.212782487273216,0.0,2.0,0.0,1.16998076438904,3.12315368652344,1414.15063476562,3.20057320594788,0.0,2.3307478427887,2.72750449180603,0.0,1140.0,0.0912870913743973,1.4548054933548,0.16666667163372,3.48418974876404,0.0,0.624482095241547,0.0,0.0,0.0,1.17598414421082,1.52015936374664,5.14380168914795,0.0,416.0,0.0,2.0,2.0,0.0,1.66264796257019,43.9210891723633,0.333333343267441,0.0,2.0,1.13448333740234,34.3384819030762,0.998708009719849,44.6973533630371,1024.10998535156,3.0,46.1549682617188,0.0,33.7734718322754,15.0960817337036,0.16666667163372,4.0,0.790872693061829,8.74017906188965,1.15470051765442,159.699996948242,0.125,2.0,6.67671966552734,0.0,0.605052053928375,21.0,0.5,0.0,-0.452640533447266,3.97332954406738
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,4.13265323638916,0.106573946774006,8.26758480072021,471.500305175781,0.756208419799805,-0.161003842949867,517.327819824219,0.424472123384476,1.0,2.21453285217285,1.0,0.117230847477913,646.600219726562,0.131597489118576,5.0,3.55267763137817,574.255432128906,0.0500529184937477,1.0,0.0,0.0,0.17838516831398,2.49305462837219,341.733489990234,1.5687084197998,0.0,1.62917327880859,2.29240942001343,0.0,152.0,0.0306620299816132,0.672679245471954,0.0,2.61361408233643,0.0833333358168602,0.319417029619217,0.131445854902267,0.0,0.80820620059967,2.38110160827637,0.607487261295319,1.04004192352295,0.0,99.0,0.0277777779847383,1.0,0.0,0.0263114888221025,0.367900490760803,13.3234071731567,0.19245009124279,0.0,0.0,0.404318660497665,12.3283681869507,0.365237325429916,16.1028366088867,251.029998779297,0.0,16.6567363739014,0.0,13.2093982696533,6.07311105728149,0.25,1.0,0.824077904224396,3.11745357513428,0.70710676908493,46.5299987792969,0.0,1.0,2.00873064994812,3.96540641784668,0.340864390134811,9.09090900421143,0.5,5.55315780639648,-0.202411592006683,1.30935895442963
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.33333337306976,0.0365601144731045,3.5773503780365,177.885971069336,0.0,0.0,151.20263671875,0.0,1.0,,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.841697573661804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.577350258827209,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,0.0,0.0,8.85521221160889,0.0,26.1382598876953,4.03000020980835,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,0.623540103435516,1.96396100521088,0.0,0.0,0.0,0.0,2.22692251205444,0.0,0.146240457892418,4.0,0.5,0.0,-0.109680347144604,0.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,6.18549346923828,0.152023047208786,14.0436058044434,1372.60510253906,2.12812280654907,-0.183246836066246,1568.55883789062,1.27753162384033,1.0,4.23140478134155,0.0,0.144401669502258,2181.29443359375,0.815415441989899,9.0,6.21194410324097,2038.53979492188,0.335400491952896,0.0,2.0,0.0,0.870458662509918,5.23253726959229,1713.87609863281,3.43296551704407,0.0361295826733112,3.46826529502869,5.32456398010254,0.0,722.0,0.0830857455730438,2.79305267333984,0.0,6.08337831497192,0.151374712586403,1.05802440643311,0.309195280075073,0.0,1.73987793922424,2.60639142990112,2.26496386528015,2.90183520317078,0.0,306.0,0.0422115363180637,0.0,0.0,0.0762082859873772,1.23224484920502,28.1166439056396,0.348461717367172,0.0,0.0,1.48014712333679,29.893159866333,1.45091581344604,38.7982025146484,814.070007324219,0.0,37.8885307312012,0.0,34.2134399414062,11.0421352386475,0.5,0.0,0.612441122531891,6.40692186355591,0.0,106.349998474121,1.5,2.0,5.09433889389038,3.12415194511414,0.347420930862427,15.3900003433228,0.5,7.8993673324585,-0.224305689334869,3.15368890762329
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,9.27392292022705,-0.0663617625832558,19.5245800018311,1735.22204589844,3.13783168792725,0.26993465423584,2032.34765625,2.4225537776947,1.0,5.48960304260254,2.0,-0.124661579728127,2895.697265625,1.64914071559906,2.0,7.78815793991089,3412.11279296875,0.941136837005615,0.0,4.0,1.0,1.16746771335602,6.19296550750732,3591.3857421875,5.19197750091553,0.0134987309575081,5.5895562171936,8.1011791229248,0.0,1278.0,0.169986292719841,4.26201963424683,0.0,13.5869464874268,0.0453609228134155,2.69234395027161,0.133322894573212,0.0,1.26491105556488,15.1628198623657,3.19125032424927,8.76601886749268,0.0,315.0,0.0139754246920347,0.0,0.0,0.03891396895051,1.84358870983124,46.6746520996094,0.822137475013733,1.0,0.0,2.78801798820496,35.5846214294434,3.97697925567627,55.6983947753906,1081.09997558594,2.0,59.3024444580078,0.0,78.2380828857422,15.4648294448853,0.16666667163372,2.0,0.843711912631989,9.48825645446777,0.0,,0.0,2.0,7.01187181472778,0.0,0.857136726379395,23.0400009155273,0.5,4.05879878997803,-0.430049121379852,4.34520292282104
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.3950617313385,-0.149364098906517,9.46410179138184,1161.49096679688,3.38137316703796,-0.0746820494532585,1349.00231933594,1.95223665237427,0.25,1.5625,0.0,-3.46944695195361e-18,1878.3134765625,0.998824298381805,0.0,4.97606754302979,1810.26770019531,0.28571429848671,0.0,0.0,6.0,1.30930733680725,2.87293410301208,871.111022949219,3.64273452758789,0.0,1.65868926048279,4.97606754302979,0.0,174.0,0.857142865657806,0.829344630241394,0.0,7.01965713500977,0.0370370373129845,0.222222223877907,0.222222223877907,6.0,0.0,9.1254653930664,1.15470051765442,0.0,0.0,102.0,0.0370370373129845,0.0,0.0,0.251976311206818,4.48108768463135,58.2765197753906,0.666666686534882,0.0,0.0,6.42127370834351,23.7104244232178,9.34938430786133,41.4208488464355,192.059997558594,0.0,90.6973724365234,0.0,69.986946105957,10.2674617767334,0.0,0.0,0.532800793647766,5.92792224884033,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.298728197813034,10.0833330154419,0.200000002980232,0.0,3.46944695195361e-18,5.8567099571228
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,7.92000007629395,0.294597148895264,16.3969764709473,1824.99157714844,4.58054256439209,-0.258606433868408,2147.73315429688,3.05255317687988,0.857142865657806,4.15879011154175,0.0,0.110896676778793,3001.85205078125,1.60999727249146,5.0,8.33642578125,2868.939453125,1.00985050201416,1.0,1.0,8.0,0.988576531410217,7.12530994415283,2497.15112304688,3.59075164794922,0.0,5.19036340713501,6.22367143630981,0.078567422926426,1238.0,0.241781085729599,3.22558522224426,0.0,8.03916931152344,0.433252096176147,2.25192809104919,0.63140082359314,1.0,1.59977662563324,6.71446418762207,1.5705144405365,2.43554353713989,0.0912870913743973,478.0,0.349681824445724,0.0,1.0,0.375352025032043,2.31317949295044,39.1094207763672,0.367893666028976,5.0,1.0,3.3968391418457,31.7864189147949,3.8081693649292,49.5980377197266,1610.06005859375,1.0,48.5722770690918,0.0,46.444953918457,14.6855134963989,0.25,2.0,0.697896659374237,9.33859729766846,0.0,,0.0,1.0,7.71669626235962,8.24514579772949,0.37355563044548,17.8111991882324,0.461538463830948,14.9977378845215,-0.308638036251068,6.12692928314209
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,8.31999969482422,0.0140708051621914,10.9746913909912,519.741088867188,0.526973247528076,-0.213020637631416,538.535583496094,0.200148522853851,0.800000011920929,6.1875,1.0,0.333767771720886,616.236511230469,0.0807488411664963,1.0,3.54420948028564,608.035522460938,0.0330535732209682,2.0,2.0,0.0,0.150623053312302,2.69957900047302,541.029602050781,1.40924251079559,0.0,1.28518486022949,2.08358860015869,0.0,344.0,0.0111803403124213,0.6305792927742,0.0,2.03531241416931,0.0,0.294512152671814,0.0,0.0,1.03394627571106,1.65096366405487,0.6910440325737,1.38959658145905,0.0,174.0,0.0,1.0,0.0,0.0,0.224165916442871,17.7633590698242,0.117851130664349,1.0,3.0,0.223265647888184,15.5468530654907,0.162394344806671,18.6816806793213,347.070007324219,0.0,19.9307346343994,0.0,21.285530090332,7.7986364364624,0.25,3.0,0.589257001876831,3.67940449714661,0.40824830532074,110.559997558594,0.965489387512207,0.0,1.9440233707428,0.16666667163372,0.561537504196167,14.0,0.444444447755814,2.2941734790802,-0.271026283502579,1.00571620464325
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,5.32544374465942,-0.0228597111999989,12.4662551879883,1127.13549804688,1.92286026477814,0.000379105564206839,1306.22314453125,1.19927704334259,1.0,3.0625,0.0,0.0169616639614105,1830.11389160156,0.683928191661835,10.0,6.1361083984375,1779.255859375,0.29303315281868,2.0,2.0,0.0,1.06573784351349,4.3415265083313,1324.34594726562,3.72806739807129,0.125,3.3709614276886,4.81010866165161,0.0,516.0,0.333333343267441,2.40543627738953,0.0,5.96599149703979,0.16666667163372,1.08662402629852,0.25,0.0,4.61880207061768,1.53261888027191,1.77670896053314,2.52982211112976,0.0,262.0,0.0555555559694767,0.0,0.0,0.0526229776442051,1.93594992160797,18.5489387512207,0.622008442878723,0.0,0.0,2.15356278419495,18.6641845703125,2.17992687225342,27.3283672332764,884.02001953125,0.0,27.3283672332764,0.0,20.6641845703125,10.0132293701172,0.100000001490116,0.0,0.74764883518219,5.58994817733765,0.0,40.4599990844727,0.0,0.0,4.71874809265137,8.69190216064453,0.112190566956997,13.4320983886719,0.5,12.3619976043701,-0.0363869480788708,3.17798519134521
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.91499996185303,0.350153028964996,11.4222850799561,905.2041015625,1.32265496253967,-0.387172669172287,991.804870605469,0.715730845928192,1.0,5.03999996185303,0.0,0.27184471487999,1260.39147949219,0.528456151485443,0.0,3.74754691123962,1138.63293457031,0.155965015292168,0.0,4.0,2.0,0.791864573955536,3.61638426780701,1047.705078125,1.51184463500977,0.0,2.24336266517639,2.84965133666992,0.0,386.0,0.0,1.91054344177246,0.0,3.07304763793945,0.0680413842201233,0.716638624668121,0.164266422390938,1.0,0.0,3.39504766464233,1.51341998577118,5.71476173400879,0.0,181.0,0.0180421955883503,0.0,0.0,0.0365953594446182,0.606863439083099,24.5126934051514,0.0,0.0,2.0,0.84347414970398,18.6135902404785,0.767728567123413,28.0692024230957,879.059997558594,0.0,22.7315120697021,0.0,27.7362632751465,10.2603712081909,0.0,2.0,0.969208717346191,5.5050163269043,0.0,,4.0612621307373,0.0,4.35557508468628,0.0,0.357147037982941,13.0666666030884,0.5,0.0,-0.330898225307465,1.75650143623352
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,9.87128162384033,-0.00556599581614137,20.3111896514893,1971.08813476562,3.59800577163696,0.081038810312748,2281.1796875,2.79886937141418,0.875,5.79561042785645,2.0,-0.149652361869812,2876.61352539062,1.34226477146149,12.0,9.39123249053955,2757.84741210938,0.571451723575592,0.0,2.0,1.0,2.54304909706116,7.76993560791016,2702.3046875,4.28947687149048,0.16666667163372,6.08528327941895,6.53918361663818,0.496193736791611,2244.0,0.213089123368263,3.56999564170837,0.200000002980232,8.57184410095215,1.11689782142639,2.44967555999756,1.35620033740997,0.0,2.62408518791199,7.59643507003784,2.51029205322266,3.7276782989502,0.407229274511337,680.0,0.660349726676941,2.0,0.0,0.958907663822174,2.83225297927856,117.199577331543,0.365450888872147,0.0,0.0,3.18116474151611,43.1319961547852,4.53275346755981,98.1608352661133,1645.06005859375,0.0,54.6780128479004,0.0,67.4264526367188,18.6054344177246,0.0,2.0,0.9461207985878,10.3705348968506,0.534522473812103,59.3199996948242,0.0,1.0,9.9875831604004,12.9015808105469,0.536445260047913,22.6800003051758,0.466666668653488,18.8104515075684,-0.258158951997757,5.32317113876343
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,9.08734703063965,0.0322883389890194,18.6543369293213,1269.35473632812,2.40479063987732,-0.0117731476202607,1493.89025878906,1.59360158443451,0.800000011920929,5.25,0.0,0.0456072092056274,2124.94848632812,0.937587320804596,5.0,7.30847120285034,2477.98974609375,0.425868809223175,0.0,5.0,2.0,0.641170024871826,6.41428518295288,2483.81689453125,4.8773980140686,0.0134987309575081,4.95415544509888,8.20627689361572,0.0,1180.0,0.14286008477211,4.00521850585938,0.0,12.307671546936,0.0453609228134155,2.03678464889526,0.146608799695969,0.0,3.34162521362305,6.08364343643188,2.86796498298645,1.8851683139801,0.0,322.0,0.0180421955883503,0.0,1.0,0.0436439104378223,1.29876804351807,33.0439605712891,0.87089216709137,4.0,0.0,1.8911052942276,28.9563312530518,2.38339185714722,45.7906455993652,1129.10998535156,0.0,50.0554466247559,0.0,63.384033203125,13.0916547775269,1.44224953651428,0.0,0.832275927066803,7.13075828552246,0.0,97.5400009155273,0.0,4.0,5.05316877365112,3.58146524429321,0.491315126419067,22.0416660308838,0.444444447755814,7.89949941635132,-0.188489630818367,3.28121733665466
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,6.18549346923828,0.44041919708252,14.0436058044434,1300.15625,4.34345674514771,-0.508147478103638,1524.54992675781,2.91153860092163,0.800000011920929,3.02958583831787,2.0,0.384630620479584,2135.51782226562,2.15002489089966,4.0,7.36457443237305,2038.60131835938,1.42089140415192,0.0,0.0,0.0,2.5055718421936,5.25214529037476,1513.23364257812,4.3177433013916,0.335410207509995,3.74999094009399,6.15716695785522,0.0641500279307365,701.0,0.079460509121418,2.60920023918152,0.5,6.82261848449707,0.347716152667999,1.76668429374695,0.624990701675415,0.0,1.369793176651,4.24264049530029,1.71992516517639,1.23442685604095,0.0279508493840694,283.0,0.102638646960258,2.0,1.0,0.149904772639275,4.90544033050537,40.3637847900391,0.36982524394989,1.0,0.0,4.91610479354858,40.1371078491211,3.25735235214233,55.0812911987305,682.080017089844,1.0,49.0133743286133,1.0,40.2656517028809,12.8878450393677,0.25,2.0,0.755034685134888,9.56334209442139,0.666666686534882,,0.0,2.0,10.1479082107544,4.28426074981689,0.626493692398071,15.3900003433228,0.444444447755814,8.50282955169678,-0.464217036962509,8.28730201721191
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.51999998092651,-0.00484593026340008,5.98312759399414,339.597503662109,0.474321842193604,-0.00194008101243526,360.166748046875,0.308288514614105,0.666666686534882,1.79999995231628,0.0,-0.026567917317152,425.971496582031,0.0569202154874802,6.0,2.30453038215637,281.844970703125,0.0,1.0,0.0,0.0,0.17076064646244,1.4267463684082,71.7566528320312,0.81649661064148,0.0,1.30473780632019,0.760079681873322,0.0,62.0,0.0,0.333333343267441,0.0,1.13807117938995,0.0833333358168602,0.0,0.16666667163372,0.0,0.0,0.333333343267441,0.577350258827209,0.0,0.0,58.0,0.0277777779847383,0.0,0.0,0.0284601077437401,0.197177410125732,9.13445663452148,0.0,0.0,0.0,0.155508920550346,8.49827766418457,0.163530826568604,10.9965543746948,169.020004272461,0.0,7.99655437469482,0.0,2.49827718734741,4.33396482467651,0.0,0.0,0.675069749355316,2.33364915847778,0.0,46.25,0.0,0.0,1.5915322303772,3.30192732810974,0.0707517489790916,6.125,0.400000005960464,5.65685415267944,-0.0212392676621675,0.893088161945343
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,5.76000022888184,0.0792026743292809,12.4138488769531,1234.04528808594,2.80981612205505,0.179964393377304,1460.82434082031,1.77165150642395,0.800000011920929,2.87970614433289,1.0,-0.339133769273758,2070.79956054688,1.07084047794342,6.0,5.79161071777344,1913.92236328125,0.577621519565582,0.0,3.0,0.0,0.646127700805664,5.0944881439209,1506.08862304688,2.61252236366272,0.0,3.79892492294312,4.58618640899658,0.078567422926426,507.0,0.135417431592941,2.49990367889404,0.0,6.51299381256104,0.303080826997757,1.55003225803375,0.564138054847717,1.0,1.0628536939621,4.42733764648438,1.17394018173218,0.90000730752945,0.0684653222560883,246.0,0.174180537462234,1.0,1.0,0.294904977083206,1.37785613536835,33.5239028930664,0.275708943605423,2.0,0.0,2.3014349937439,25.1182308197021,2.72827172279358,39.7356758117676,512.059997558594,1.0,39.1227722167969,0.0,42.0643920898438,10.6768608093262,0.200000002980232,2.0,0.404796004295349,6.26085758209229,0.63245552778244,,0.0,2.0,4.74610614776611,2.9685697555542,0.512093722820282,13.4320983886719,0.444444447755814,8.82600879669189,-0.327829599380493,3.47922301292419
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,7.31985712051392,-0.00527224410325289,14.6983060836792,1229.58532714844,2.27128291130066,0.303887844085693,1441.04516601562,1.29280471801758,1.0,3.62130188941956,1.0,-0.180739358067513,2020.59594726562,0.69880086183548,4.0,6.900803565979,2108.85620117188,0.323824316263199,0.0,5.0,0.0,0.567105054855347,5.9467568397522,2047.97839355469,3.23993349075317,0.0,4.19391441345215,5.73395729064941,0.117851130664349,735.0,0.120946258306503,2.66791248321533,0.16666667163372,8.35338401794434,0.253933906555176,1.5664256811142,0.321975260972977,0.0,4.06585550308228,4.25141477584839,1.30111408233643,4.62200880050659,0.0456435456871986,256.0,0.0631025731563568,2.0,2.0,0.0876165553927422,1.17084240913391,23.8178520202637,0.414325267076492,3.0,0.0,1.79791593551636,24.0172805786133,2.12799715995789,33.7606239318848,1141.06005859375,0.0,36.3140907287598,0.0,38.8714981079102,11.8807916641235,0.200000002980232,2.0,0.668045341968536,6.38258934020996,1.09204828739166,,0.0,2.0,4.6164813041687,4.15956974029541,0.697533071041107,16.3718814849854,0.5,9.96413612365723,-0.454382598400116,3.13614439964294
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,6.18549346923828,-0.0435420349240303,14.0436058044434,1358.80993652344,2.782062292099,-0.00631338218227029,1571.0166015625,1.86355423927307,1.0,3.36596059799194,1.0,-0.0152223883196712,2178.38159179688,0.898856818675995,6.0,7.30508995056152,2131.93432617188,0.389593929052353,2.0,1.0,5.0,1.19112622737885,4.87365961074829,1527.48059082031,4.62356662750244,0.125,3.66019463539124,5.86200761795044,0.0,706.0,0.249260321259499,2.21019387245178,0.0,7.35163402557373,0.143943905830383,1.25035417079926,0.345369756221771,2.0,2.11710906028748,4.83240985870361,1.79397916793823,1.13216090202332,0.0,306.0,0.109221681952477,0.0,0.0,0.198461979627609,2.42541885375977,36.3344345092773,0.734156131744385,5.0,1.0,2.76627659797668,24.9000301361084,2.79258990287781,38.8552474975586,1027.05004882812,0.0,54.7174377441406,0.0,35.388484954834,12.2996616363525,0.142857149243355,1.0,0.891249120235443,7.14611101150513,0.0,52.8199996948242,0.0,0.0,6.04443788528442,6.93297576904297,0.254031389951706,15.3900003433228,0.5,8.69058513641357,-0.0880661234259605,4.62678146362305
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,-0.0144942896440625,6.85337114334106,441.837127685547,0.725598752498627,0.00738464342430234,477.986541748047,0.430706411600113,0.666666686534882,1.70414197444916,0.0,0.00387056428007782,601.582214355469,0.136375516653061,4.0,2.86036610603333,459.842041015625,0.0240562614053488,1.0,2.0,0.0,0.363210737705231,1.81676292419434,155.813430786133,1.47827804088593,0.0,1.33160018920898,1.55802857875824,0.0,84.0,0.0833333358168602,0.504473328590393,0.0,2.07593297958374,0.0680413842201233,0.0680413842201233,0.20412415266037,0.0,2.18224716186523,1.65096366405487,0.760079681873322,3.14734530448914,0.0,67.0,0.0240562614053488,0.0,0.0,0.0588708110153675,0.69114488363266,9.77446937561035,0.16666667163372,0.0,0.0,0.549603521823883,9.33209228515625,0.577073276042938,12.6641836166382,289.010009765625,0.0,10.6641836166382,0.0,4.66418409347534,5.67926454544067,0.0,0.0,0.678546965122223,2.96164059638977,0.0,20.2299995422363,0.0,0.0,2.26856184005737,1.65096366405487,0.0577729977667332,7.11111116409302,0.400000005960464,5.85380077362061,-0.0197718162089586,1.49049186706543
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,4.34911251068115,-0.0116993337869644,11.1209554672241,1091.0234375,1.85645461082458,-0.0403198376297951,1292.1923828125,1.37801265716553,1.0,2.20415234565735,0.0,0.0541238822042942,1841.34167480469,0.744451701641083,11.0,6.01508140563965,1757.20092773438,0.430994957685471,0.0,0.0,0.0,0.488216191530228,5.09853601455688,1222.07946777344,2.49744319915771,0.0,4.59668731689453,3.83049893379211,0.0,413.0,0.0430331490933895,3.14484739303589,0.0,5.9078803062439,0.191638320684433,2.18630528450012,0.485667705535889,0.0,0.0,5.5365195274353,1.24401688575745,0.0,0.0,226.0,0.0642499551177025,0.0,0.0,0.114339932799339,0.835825800895691,17.079963684082,0.16666667163372,0.0,0.0,1.06333565711975,18.6647415161133,1.33825814723969,27.3294811248779,601.030029296875,0.0,26.4956665039062,0.0,19.3847179412842,8.64336585998535,0.0,0.0,0.991029262542725,5.07798194885254,0.0,,0.0,0.0,3.89264726638794,6.71303987503052,0.107339143753052,11.1111106872559,0.5,16.7830562591553,-0.0393045656383038,2.660893201828
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.77777767181396,-0.0171118266880512,10.5520420074463,791.780578613281,1.08266484737396,0.130103036761284,858.254577636719,0.794103801250458,0.800000011920929,3.96000003814697,0.0,-0.0985023230314255,1060.73010253906,0.357253581285477,6.0,4.45590209960938,924.940490722656,0.145927682518959,0.0,0.0,0.0,0.547590792179108,2.72527766227722,635.042114257812,1.99129748344421,0.0,2.07069683074951,2.0913462638855,0.0,333.0,0.0186339002102613,1.09986639022827,0.0,2.50172114372253,0.0833333358168602,0.664820194244385,0.142258897423744,0.0,1.34275674819946,0.965489387512207,0.964203774929047,1.3811993598938,0.0,189.0,0.0277777779847383,1.0,1.0,0.0684433579444885,0.777153849601746,59.5270042419434,0.16666667163372,0.0,0.0,0.640596330165863,21.5350666046143,0.700585782527924,31.9350109100342,443.049987792969,0.0,30.9622116088867,0.0,19.6457843780518,9.53707218170166,0.0,1.0,0.90640914440155,4.76911449432373,0.333333343267441,41.5699996948242,0.0,1.0,3.53276348114014,3.30192732810974,0.343046694993973,12.0714282989502,0.444444447755814,6.29469060897827,-0.201913923025131,2.18402051925659
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.296875,0.249255999922752,9.13782787322998,479.616424560547,1.2160941362381,-0.252439826726913,520.124084472656,0.584344267845154,1.0,3.515625,1.0,0.194190248847008,660.572082519531,0.368961304426193,0.0,3.0808801651001,558.152465820312,0.0523368380963802,0.0,5.0,2.0,0.414266437292099,2.97274971008301,429.277130126953,1.25592231750488,0.0,1.64266431331635,2.40841889381409,0.0,202.0,0.0,1.33633148670197,1.19055080413818,2.43677186965942,0.0680413842201233,0.291257828474045,0.184195280075073,0.0,0.94494080543518,2.38110160827637,1.18972265720367,4.44007921218872,0.0,114.0,0.0226804614067078,3.0,0.0,0.0546201802790165,0.464261829853058,15.0978765487671,0.0,1.0,0.0,0.732688903808594,14.3246440887451,0.645101487636566,20.9801425933838,544.039978027344,0.0,14.9925518035889,0.0,15.2093982696533,7.57215070724487,0.0,1.0,0.773905038833618,4.05795669555664,0.825481832027435,44.7599983215332,0.0,1.0,2.92510581016541,0.0,0.582213878631592,10.0833330154419,0.5,2.30940103530884,-0.398548871278763,1.58915197849274
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,2.08264470100403,0.0183147843927145,6.0355339050293,441.117126464844,2.06066012382507,0.00603675283491611,472.808380126953,1.45710682868958,0.333333343267441,1.79999995231628,0.0,0.000423653342295438,598.176391601562,0.5,0.0,2.20710682868958,362.544189453125,0.0,0.0,2.0,3.0,1.70710682868958,1.50888347625732,89.37109375,1.20710682868958,0.353553384542465,1.03033006191254,1.45710682868958,0.0,59.0,0.0,0.353553384542465,0.0,1.20710682868958,0.0883883461356163,0.0,0.176776692271233,0.0,3.70107173919678,0.0,1.20710682868958,0.0,0.0,52.0,0.125,0.0,0.0,0.25,1.70710682868958,8.35998821258545,0.0,5.0,0.0,2.06066012382507,8.66474056243896,1.70710682868958,11.3323707580566,520.010009765625,0.0,7.16618537902832,0.0,2.0,6.24264049530029,0.0,0.0,0.50501811504364,4.41421365737915,0.0,,0.0,0.0,4.8284273147583,6.08364343643188,0.113983675837517,6.125,0.25,0.0,-0.0817670300602913,2.91421365737915
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.22222232818604,-0.104592353105545,5.154700756073,362.415679931641,0.0,0.0697282329201698,350.808044433594,0.0,0.5,3.0,0.0,0.0,342.378082275391,0.0,0.0,1.33333337306976,172.777877807617,0.0,0.0,2.0,0.0,0.857142865657806,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,29.0,0.551020383834839,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.666666686534882,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.94381725788116,36.8510131835938,0.333333343267441,0.0,0.0,0.0,12.8069496154785,0.0,29.2324562072754,19.0400009155273,0.0,34.8510131835938,0.0,0.0,5.69027423858643,0.0,0.0,0.592591524124146,2.95194792747498,0.0,0.0,0.0,0.0,2.99647283554077,0.0,0.20918470621109,6.0,0.333333343267441,0.0,-0.0697282329201698,1.71428573131561
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.76000022888184,0.0902719870209694,7.98312759399414,450.91650390625,0.294998288154602,0.0347242802381516,435.928314208984,0.167138949036598,0.75,5.53086423873901,1.0,-0.0830821320414543,451.004272460938,0.0954124182462692,0.0,2.54611206054688,377.007293701172,0.025000000372529,1.0,1.0,0.0,0.314686119556427,0.977283895015717,265.070159912109,0.98559856414795,0.0,0.721404492855072,0.643950521945953,0.0,141.0,0.0,0.402368932962418,0.0,0.638071179389954,0.0,0.0833333358168602,0.0,0.0,0.0,0.333333343267441,0.577350258827209,2.21041893959045,0.0,96.0,0.0,1.0,0.0,0.0,0.444746911525726,18.3966674804688,0.0,0.0,2.0,0.195091232657433,14.0557765960693,0.135339453816414,16.3291130065918,271.049987792969,1.0,13.6323146820068,0.0,8.66633987426758,6.97463417053223,0.0,2.0,0.908526837825775,3.84184956550598,0.5,79.4800033569336,0.333333343267441,0.0,2.41096806526184,0.0,0.279083609580994,10.0,0.428571432828903,0.0,-0.215917870402336,1.40790450572968
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,6.84000015258789,-0.0349109284579754,14.7507123947144,1296.13427734375,2.07447123527527,0.091221734881401,1479.79638671875,1.34212267398834,0.800000011920929,4.4963264465332,0.0,-0.0585300773382187,2016.54553222656,0.743900299072266,6.0,6.75450992584229,1840.57885742188,0.38742607831955,1.0,4.0,1.0,1.84972977638245,4.782310962677,1753.09838867188,3.81979632377625,0.288675129413605,3.61370658874512,4.62952470779419,0.144337564706802,802.0,0.258731633424759,2.35476040840149,0.0,6.47435474395752,0.16666667163372,1.45804238319397,0.249296993017197,1.0,2.93766689300537,2.10257887840271,2.32824087142944,3.04879641532898,0.0559016987681389,305.0,0.0600526407361031,1.0,1.0,0.0746473297476768,1.87243902683258,30.3416557312012,0.636082768440247,2.0,0.0,1.86849462985992,25.1389274597168,2.107017993927,37.5021171569824,1469.06005859375,0.0,35.7742614746094,0.0,32.7127952575684,12.814884185791,0.0,0.0,0.74714469909668,7.06704139709473,0.333333343267441,60.1699981689453,0.5,0.0,6.42242479324341,4.35397911071777,0.418490797281265,16.3718814849854,0.444444447755814,8.45763683319092,-0.232851639389992,3.476322889328
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,9.87128162384033,-0.000114276852400508,20.3111896514893,1811.08508300781,3.29991459846497,0.0854881331324577,2114.01782226562,2.28256034851074,0.875,5.79561042785645,2.0,-0.148586750030518,2695.203125,1.07736527919769,12.0,9.39123249053955,2598.23974609375,0.520017266273499,0.0,2.0,1.0,1.80074167251587,7.76993560791016,2520.44677734375,4.28947687149048,0.16666667163372,6.08528327941895,6.53918361663818,0.496193736791611,2244.0,0.213089123368263,3.56999564170837,0.200000002980232,8.57184410095215,1.11689782142639,2.44967555999756,1.35620033740997,2.0,2.62408518791199,7.59643507003784,2.51029205322266,3.7276782989502,0.407229274511337,680.0,0.580476403236389,2.0,0.0,0.635506510734558,2.40368151664734,46.1089019775391,0.365450888872147,0.0,0.0,2.63956999778748,35.7301216125488,3.07159948348999,55.2136192321777,1645.06005859375,0.0,47.2761383056641,0.0,52.6226997375488,16.9452991485596,0.0,2.0,0.748913764953613,9.54046726226807,0.534522473812103,59.3199996948242,0.0,1.0,8.22262954711914,12.9015808105469,0.558789670467377,22.6800003051758,0.466666668653488,18.8104515075684,-0.271676242351532,5.04648208618164
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,6.63520431518555,0.293909937143326,13.8804693222046,1307.13879394531,4.12775993347168,-0.354140281677246,1506.0458984375,2.71691417694092,1.0,3.55555558204651,1.0,0.258502542972565,2035.63879394531,1.82020795345306,5.0,7.12082433700562,2011.57348632812,1.13288271427155,0.0,0.0,0.0,2.45992827415466,4.87221908569336,1496.37646484375,3.80316400527954,0.335410207509995,3.68945693969727,4.96548461914062,0.0,728.0,0.0501469224691391,2.57483100891113,0.5,5.25096607208252,0.138888895511627,1.72535836696625,0.280444771051407,,1.31000518798828,2.38110160827637,1.58864283561707,0.863054394721985,0.0,306.0,0.0417532026767731,2.0,1.0,0.0595027692615986,4.74324178695679,40.3092918395996,0.242833852767944,1.0,0.0,4.57761096954346,40.5249900817871,2.79526042938232,54.220458984375,814.090026855469,,48.3471717834473,,37.1948661804199,12.9795970916748,0.0,1.0,0.766881823539734,9.6092185974121,0.333333343267441,130.029998779297,1.0,1.0,10.0795593261719,4.11402320861816,0.504751443862915,15.3900003433228,0.5,6.5518536567688,-0.357576221227646,8.13727188110352
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,7.3125,0.144861578941345,11.13782787323,906.892700195312,1.89851129055023,-0.0708579793572426,948.465698242188,1.3264023065567,0.75,7.03999996185303,0.0,-0.00427625421434641,1109.357421875,0.772484064102173,0.0,3.09706258773804,1069.05310058594,0.31622776389122,0.0,8.0,0.0,1.04010343551636,2.46288251876831,1058.50415039062,1.44837236404419,0.0,1.68591642379761,2.0526397228241,0.0,326.0,0.0559016987681389,0.793148458003998,0.0,2.8844633102417,0.0,0.272165536880493,0.0,0.0,4.31086349487305,0.908560276031494,1.21886551380157,4.93842363357544,0.0,142.0,0.0,0.0,1.0,0.0,0.913992822170258,21.2622108459473,0.117851130664349,3.0,0.0,1.32603025436401,17.1702175140381,1.81865477561951,23.2254848480225,1114.03002929688,1.0,20.1667728424072,0.0,21.5020313262939,10.8562278747559,0.0,1.0,0.725658714771271,6.37158870697021,0.0,45.6100006103516,0.0,1.0,5.60686302185059,0.94494080543518,0.208113744854927,14.0,0.428571432828903,3.91332173347473,-0.177168428897858,2.49090623855591
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,9.0,-0.0241425950080156,19.6459007263184,1711.43823242188,3.59945678710938,0.236136689782143,2057.220703125,2.37747883796692,1.0,5.09342575073242,2.0,-0.121181078255177,2993.30590820312,1.67750775814056,2.0,8.43130302429199,3255.21704101562,1.01265168190002,0.0,6.0,1.0,1.09606504440308,7.12264728546143,3564.81762695312,5.07971811294556,0.0134987309575081,6.00067853927612,8.1603889465332,0.144337564706802,1409.0,0.152135610580444,4.83287715911865,0.0,13.446964263916,0.128694251179695,3.38229084014893,0.229547947645187,0.0,1.71158242225647,15.1628198623657,3.12221479415894,6.76752805709839,0.136930644512177,346.0,0.0824407413601875,1.0,0.0,0.107379287481308,1.70890617370605,41.9068870544434,0.799125611782074,3.0,1.0,2.67664432525635,34.9095115661621,3.63026452064514,56.8059005737305,1286.09997558594,1.0,55.9631538391113,0.0,73.9738082885742,15.1015119552612,0.0,2.0,0.743846356868744,8.74050235748291,0.5,,0.25,1.0,7.08116912841797,1.02598559856415,0.971291303634644,22.2908096313477,0.5,7.61990022659302,-0.551568448543549,4.59855556488037
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,5.36507940292358,0.0253361593931913,11.5854215621948,534.051452636719,0.89577466249466,-0.00217214855365455,616.97412109375,0.58013653755188,0.5,3.5,0.0,-0.204676657915115,825.737976074219,0.238571837544441,6.0,4.6449236869812,776.669311523438,0.0935294553637505,0.0,0.0,0.0,0.335410207509995,3.08827424049377,573.351501464844,2.99156379699707,0.0,2.83909130096436,2.87944531440735,0.0,354.0,0.0372678004205227,1.94140303134918,0.0,4.55764055252075,0.0680413842201233,0.856304705142975,0.117851130664349,0.0,0.0,1.5,1.5,0.0,0.0,147.0,0.0240562614053488,0.0,0.0,0.0322748608887196,0.535280406475067,20.7267780303955,0.5,0.0,0.0,0.532125055789948,18.8193511962891,0.580078661441803,26.3130702972412,114.089996337891,0.0,25.9822158813477,0.0,23.5636234283447,7.02318143844604,3.1143274307251,0.0,0.491890698671341,3.49831628799438,0.0,102.419998168945,0.0,6.0,2.47893881797791,1.5,0.178043529391289,13.0666666030884,0.333333343267441,6.2402515411377,0.0247188322246075,1.51975381374359
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.79289960861206,0.545852959156036,8.90577697753906,341.682891845703,0.517270445823669,-0.253500878810883,340.519897460938,0.284269422292709,1.0,4.44444465637207,2.0,-0.153742998838425,375.244720458984,0.146458253264427,0.0,3.03234791755676,310.168304443359,0.0,0.0,0.0,0.0,0.553819298744202,1.24069023132324,243.106704711914,2.12078189849854,0.0186432246118784,0.901047587394714,1.92951393127441,0.0,168.0,0.0,0.40824830532074,1.5,1.3216780424118,0.0,0.0,0.0,2.0,0.5,0.0,1.33502495288849,0.400000005960464,0.0,94.0,0.0,3.0,0.0,0.0,0.504617691040039,35.1737976074219,0.0,0.0,0.0,0.386088639497757,24.6407566070557,0.272350877523422,34.3316535949707,179.070007324219,0.0,22.4316387176514,1.0,22.2203903198242,7.6492862701416,0.0,1.0,0.729863286018372,3.57076072692871,1.5,54.5699996948242,0.0,1.0,2.79270768165588,0.0,0.62253075838089,11.0,0.5,1.0,-0.606948912143707,1.21125984191895
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,12.69753074646,0.177283003926277,25.692024230957,2024.63159179688,2.97998738288879,0.0135939018800855,2300.72583007812,2.0638587474823,1.0,10.0017232894897,2.0,-0.0489122979342937,3067.30712890625,1.10510015487671,13.0,11.5512113571167,2934.60424804688,0.522680282592773,0.0,4.0,0.0,1.96494150161743,8.2292594909668,2450.2490234375,6.66292095184326,0.276997476816177,6.67625570297241,7.65622472763062,0.0,4426.0,0.0714285746216774,4.8347601890564,0.0,8.3704481124878,0.238835453987122,2.99500036239624,0.396553069353104,0.0,3.41147565841675,2.6993362903595,5.04432916641235,1.35937869548798,0.0,923.0,0.0835064053535461,0.0,0.0,0.12972991168499,1.99808990955353,45.4522171020508,0.866025388240814,0.0,3.0,1.90088188648224,41.8478088378906,1.75991356372833,68.5800476074219,2174.10009765625,0.0,59.6956214904785,0.0,48.4770889282227,19.0046310424805,0.0,2.0,0.815323829650879,10.6457033157349,0.0,,2.94168281555176,0.0,8.73727607727051,18.7284889221191,0.735583603382111,29.5544185638428,0.5,20.1678562164307,-0.513915777206421,5.05960083007812
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0833333358168602,0.0,2.30940103530884,0.0,0.0,0.0,0.0,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,12.960000038147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.444444447755814,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,26.601655960083,0.0,0.0,0.0,0.0,39.9024810791016,0.0,0.0,24.0400009155273,0.0,0.0,0.0,0.0,5.36656332015991,0.0,0.0,,10.8000001907349,0.0,,0.0,0.0,28.9794406890869,0.0,0.0,1.0,0.0,0.0,0.0,38.8800010681152
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,0.0113530382514,4.12132024765015,206.063125610352,0.303045749664307,-0.0365978591144085,174.897933959961,0.0,1.0,4.0,1.0,0.0198230687528849,125.042137145996,0.0,1.0,0.70710676908493,74.689338684082,0.0,0.0,1.0,0.0,0.0,0.353553384542465,28.1061096191406,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,20.4255065917969,0.0,1.0,0.0,0.0,7.90347480773926,0.0,6.90347480773926,44.0200004577637,0.0,5.90347480773926,0.0,8.71275329589844,4.12959432601929,0.0,0.0,0.922166585922241,2.19801902770996,0.0,0.0,0.0,0.0,1.0765768289566,2.38110160827637,0.0772592276334763,5.0,0.5,0.0,-0.0332078598439693,0.534522473812103
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,21.9657135009766,-0.0454118326306343,46.2496185302734,4942.9794921875,10.8400774002075,-0.134347945451736,5924.15966796875,7.5932936668396,0.916666686534882,11.4667711257935,2.0,0.215791299939156,8713.416015625,4.62508964538574,7.0,24.4122524261475,9852.1748046875,3.17408180236816,3.0,12.0,18.0,3.23596811294556,20.983907699585,9957.6630859375,13.4904747009277,0.071288488805294,17.2460155487061,22.9466209411621,0.0833333358168602,18992.0,0.592726051807404,12.1809005737305,6.05961799621582,34.0477447509766,0.506729900836945,9.43714332580566,1.31107461452484,0.0,15.8393592834473,0.0,5.96148014068604,29.6177463531494,0.0416666679084301,2548.0,0.239431649446487,10.0,0.0,0.504789769649506,6.3322696685791,75.2025527954102,1.60626041889191,6.0,1.0,9.326904296875,78.3025741577148,11.4996032714844,121.437301635742,16417.150390625,0.0,143.1455078125,0.0,151.914642333984,39.455982208252,0.607379555702209,5.0,,23.2689037322998,4.11645174026489,,0.0,1.0,19.4905586242676,13.1667699813843,2.11632251739502,51.8400001525879,0.47826087474823,45.442325592041,-1.07766318321228,14.2921676635742
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,5.55765581130981,0.0294029656797647,12.4556655883789,641.642272949219,1.15422284603119,0.0129863806068897,749.442321777344,0.676073610782623,0.5,3.25,0.0,-0.214661285281181,1039.01818847656,0.311330437660217,5.0,5.15594100952148,1047.21899414062,0.101455949246883,0.0,1.0,0.0,0.440438449382782,3.84511208534241,778.664245605469,3.47864675521851,0.0,2.87405204772949,4.55761384963989,0.0,408.0,0.0984888970851898,2.1725332736969,0.0,6.33161878585815,0.0555555559694767,0.786863386631012,0.151780605316162,0.0,0.666666686534882,3.53277564048767,1.63128232955933,2.0,0.0,158.0,0.020833333954215,0.0,0.0,0.0487841814756393,0.878476858139038,21.7267780303955,0.595967054367065,0.0,0.0,0.983613908290863,19.8193511962891,1.05387628078461,28.3130702972412,201.089996337891,0.0,30.3145866394043,0.0,29.8919906616211,7.94583129882812,3.1143274307251,0.0,0.494092851877213,3.92096614837646,0.0,102.419998168945,0.0,6.0,2.88035082817078,0.5,0.17491489648819,14.0625,0.333333343267441,5.11154460906982,0.0169459618628025,1.94183719158173
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,10.7142858505249,-0.121960677206516,16.5351696014404,1480.32507324219,4.0403413772583,-0.177381709218025,1640.74975585938,2.33313965797424,0.857142865657806,6.57439422607422,0.0,0.0492611974477768,2102.47412109375,1.68657195568085,3.0,6.37381029129028,2225.64282226562,0.936723589897156,0.0,6.0,6.0,1.03424668312073,5.69061088562012,2153.13891601562,2.50548505783081,0.0,3.64927268028259,4.83079957962036,0.0,1139.0,0.0644884407520294,2.85413098335266,0.0,6.02659177780151,0.0555555559694767,1.51284730434418,0.182469829916954,0.0,5.45093011856079,6.38240623474121,1.24198162555695,4.58241033554077,0.0,412.0,0.0416666679084301,1.0,0.0,0.0843168050050735,1.66449368000031,30.8111476898193,0.212690398097038,7.0,1.0,2.72431468963623,27.0554981231689,2.91651368141174,35.5004615783691,2139.05004882812,1.0,35.9912605285645,0.0,42.7083549499512,15.078501701355,0.25,3.0,0.767316102981567,9.43458557128906,0.400000005960464,81.0299987792969,0.0,2.0,7.60739374160767,4.64519691467285,0.404798656702042,20.0454540252686,0.461538463830948,13.5262975692749,-0.0324551537632942,4.98520183563232
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,11.5226335525513,0.0441020168364048,17.1733627319336,1209.50207519531,2.08273434638977,0.0228212457150221,1262.01391601562,1.06205248832703,0.875,13.1944446563721,1.0,-0.031683687120676,1494.00817871094,0.934358060359955,3.0,5.57994174957275,1338.05395507812,0.353515654802322,0.0,6.0,5.0,1.58550930023193,3.77066683769226,1264.48999023438,2.8051815032959,0.144337564706802,1.82325112819672,3.30327105522156,0.0,1414.0,0.0,1.63641583919525,0.0833333358168602,2.23771119117737,0.0,0.734201729297638,0.0,0.0,9.20641326904297,1.57367265224457,2.48138046264648,5.29394674301147,0.0,486.0,0.0,2.0,0.0,0.0,1.66695773601532,24.3234062194824,0.0,4.0,0.0,1.53779053688049,22.6604595184326,0.939179301261902,30.0991134643555,2563.03002929688,0.0,25.3283672332764,0.0,25.3246440887451,15.439923286438,0.0,2.0,0.747480154037476,8.26603126525879,0.40824830532074,35.5299987792969,0.0,1.0,6.97328424453735,7.21301317214966,0.437928080558777,22.0,0.466666668653488,7.7428503036499,-0.264170497655869,3.64492082595825
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.02422142028809,0.191924899816513,9.8449354171753,706.278747558594,0.89448881149292,-0.0961920469999313,765.173095703125,0.660433828830719,1.0,3.70370364189148,0.0,-0.00862500723451376,946.469360351562,0.272253513336182,6.0,3.97861790657043,801.541137695312,0.112152680754662,0.0,0.0,0.0,0.541565895080566,2.36276650428772,540.240295410156,1.99129748344421,0.0,2.03083920478821,1.60202610492706,0.0,268.0,0.0456435456871986,1.00364136695862,0.0,2.31512570381165,0.0833333358168602,0.59160703420639,0.142258897423744,1.0,1.46059346199036,0.965489387512207,1.0618349313736,1.56827390193939,0.0,157.0,0.0277777779847383,0.0,1.0,0.0453859269618988,0.673308968544006,22.2071990966797,0.235702261328697,0.0,0.0,0.459647655487061,16.1147556304932,0.55603301525116,22.7027645111084,420.040008544922,0.0,20.730676651001,0.0,13.1144771575928,8.29875659942627,0.0,1.0,0.731638610363007,4.21047210693359,0.0,32.3400001525879,0.0,1.0,3.26790857315063,3.30192732810974,0.261200189590454,11.0769233703613,0.5,6.29469060897827,-0.227284252643585,1.75364923477173
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0174320582300425,2.70710682868958,91.8749542236328,0.0,0.0,64.7898406982422,0.0,1.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,1.0,0.0,0.0,5.90347480773926,0.0,8.71275329589844,10.0200004577637,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.617235898971558,1.60356748104095,0.0,0.0,0.0,0.0,0.909137308597565,0.0,0.104592353105545,3.0,0.5,0.0,-0.0697282329201698,0.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,7.13580226898193,0.544003784656525,14.6293916702271,1166.32177734375,2.09565162658691,-0.2851822078228,1330.04467773438,1.43395364284515,0.800000011920929,4.23140478134155,1.0,-0.0866011530160904,1811.876953125,0.720889091491699,6.0,6.68179798126221,1867.7900390625,0.307068049907684,0.0,0.0,0.0,0.804750144481659,4.3146333694458,1513.76220703125,4.22742748260498,0.0186432246118784,3.38010263442993,5.31957340240479,0.0,690.0,0.171398758888245,2.01213026046753,1.5,6.78714323043823,0.0555555559694767,0.998791873455048,0.198741674423218,4.0,1.00943446159363,5.08567523956299,1.93663287162781,1.71603500843048,0.0,260.0,0.020833333954215,3.0,0.0,0.0812850072979927,1.72501111030579,58.5993041992188,0.330933094024658,0.0,0.0,1.88407516479492,37.5442314147949,2.41619873046875,50.7096786499023,442.089996337891,0.0,63.0693283081055,1.0,62.7333717346191,13.0717735290527,0.0,1.0,0.777140259742737,6.66548347473145,1.5,54.5699996948242,0.0,1.0,5.01549291610718,0.908560276031494,0.666208922863007,17.0526313781738,0.444444447755814,8.04132747650146,-0.596909403800964,3.59411907196045
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,0.00621890975162387,6.85337114334106,443.674011230469,0.805660843849182,-0.0118222991004586,481.422241210938,0.366929084062576,0.333333343267441,1.4693877696991,0.0,0.00106863863766193,608.240539550781,0.165854141116142,4.0,3.11406874656677,489.168029785156,0.0215165745466948,1.0,2.0,0.0,0.344576835632324,1.84842574596405,159.095596313477,1.73396909236908,0.0,1.07210290431976,1.97939205169678,0.0,82.0,0.0645497217774391,0.526099443435669,0.0,2.19038987159729,0.0680413842201233,0.136082768440247,0.20412415266037,0.0,2.0800838470459,2.38110160827637,0.663854598999023,3.30192732810974,0.0,63.0,0.0240562614053488,0.0,0.0,0.0588708110153675,0.616456806659698,9.77446937561035,0.272165536880493,0.0,0.0,0.658118009567261,9.33209228515625,0.579869508743286,12.6641836166382,289.010009765625,0.0,12.3283681869507,0.0,4.33209180831909,5.67926454544067,0.0,0.0,0.675917029380798,2.96762371063232,0.0,20.2299995422363,0.0,0.0,2.24041557312012,2.38110160827637,0.0539319403469563,7.11111116409302,0.25,4.58575630187988,-0.0224312208592892,1.43949389457703
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,6.85714292526245,0.10136341303587,16.6543369293213,1533.22973632812,2.43437957763672,0.00276576145552099,1794.19519042969,1.6330189704895,1.0,4.30839014053345,0.0,-0.052063200622797,2581.24340820312,0.932654917240143,6.0,7.34685468673706,2499.61938476562,0.528089702129364,0.0,6.0,1.0,2.20462489128113,5.88321685791016,2290.03930664062,4.85551023483276,0.288675129413605,4.83872890472412,6.57274723052979,0.096225045621395,1031.0,0.283064633607864,3.20738816261292,0.16666667163372,9.7881441116333,0.255448669195175,2.10506391525269,0.529612004756927,2.0,1.78986060619354,6.86643552780151,3.06455016136169,7.28521108627319,0.0263523142784834,350.0,0.0579439327120781,2.0,1.0,0.13613785803318,2.1981954574585,40.4688911437988,0.798869490623474,0.0,0.0,2.45004916191101,29.422477722168,2.89425873756409,47.8993873596191,1387.06994628906,0.0,51.720890045166,0.0,54.5051040649414,14.7491464614868,0.0,1.0,0.81967282295227,7.7752423286438,0.577350258827209,,0.0,1.0,7.30938148498535,0.333333343267441,0.537991583347321,18.3402652740479,0.5,6.50159645080566,-0.350719213485718,3.63718104362488
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,7.78799343109131,-0.0919504836201668,20.0245800018311,1841.35717773438,3.59393405914307,0.177783161401749,2244.41918945312,2.21415400505066,0.833333313465118,4.54321002960205,0.0,-0.412363022565842,3354.11401367188,1.25060284137726,5.0,9.2153377532959,3512.50146484375,0.752675712108612,0.0,2.0,2.0,1.31652355194092,7.24351835250854,3304.50073242188,7.09564399719238,0.0369084998965263,5.92833662033081,9.99456119537354,0.078567422926426,1575.0,0.309225648641586,3.58386874198914,0.0,15.3726072311401,0.280400365591049,2.62852501869202,0.583555698394775,2.0,0.0,8.22002506256104,4.2318811416626,0.0,0.0430331490933895,455.0,0.126026153564453,0.0,1.0,0.226470544934273,2.51486754417419,58.7799453735352,1.38933706283569,0.0,0.0,3.62379121780396,41.481071472168,4.34251403808594,77.2592468261719,575.140014648438,0.0,77.9726333618164,0.0,86.0867233276367,14.1694602966309,0.0,0.0,0.955593645572662,7.96703433990479,0.0,,0.0,1.0,6.8052282333374,0.721124768257141,0.949873328208923,22.2908096313477,0.454545468091965,7.67534255981445,-0.364611893892288,4.86111354827881
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,11.6201581954956,0.337180703878403,24.267219543457,1431.2666015625,2.23681163787842,-0.0583386234939098,1653.5283203125,1.30607664585114,0.888888895511627,8.62809944152832,1.0,-0.213429600000381,2262.330078125,0.602151036262512,11.0,10.2964544296265,2274.02905273438,0.280600190162659,2.0,2.0,0.0,0.88196462392807,8.44578742980957,2053.78881835938,6.42000913619995,0.027857543900609,5.78937005996704,9.63953590393066,0.0,3429.0,0.0984628722071648,3.44602537155151,0.333333343267441,12.881706237793,0.136082768440247,2.06637763977051,0.339632898569107,1.0,0.0,8.71950435638428,4.52864742279053,0.0,0.0,867.0,0.0481125228106976,2.0,0.0,0.0780694037675858,1.27839088439941,55.5469589233398,0.846352696418762,0.0,2.0,1.45984244346619,42.2633094787598,1.49765920639038,73.8060455322266,772.150024414062,0.0,73.2384414672852,0.0,77.2206039428711,15.8044118881226,0.25,2.0,0.458728224039078,8.3184814453125,0.428972601890564,83.6399993896484,0.5,0.0,6.00929927825928,3.48490142822266,1.34256958961487,28.2387504577637,0.470588237047195,13.0609283447266,-0.888852179050446,3.57955932617188
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,20.3136005401611,0.112157717347145,18.589729309082,1259.99682617188,2.73532772064209,-0.0243804603815079,1248.67919921875,1.77255725860596,1.0,24.0,0.0,-0.0056712687946856,1254.91662597656,1.13911056518555,0.0,5.56294870376587,1154.26879882812,0.724666953086853,0.0,4.0,12.0,0.144337564706802,3.75682210922241,1100.14270019531,0.577350258827209,0.0,2.53147435188293,0.40824830532074,0.0,2556.0,0.0,1.70163440704346,0.0,0.288675129413605,0.0,1.14073717594147,0.0,0.0,0.0,0.0500000007450581,0.81649661064148,0.0,0.0,812.0,0.0,0.0,0.0,0.0,0.102062076330185,27.5199165344238,0.0,16.0,0.0,0.0721687823534012,25.6618518829346,0.0510310381650925,27.8246688842773,3625.07006835938,0.0,23.3294811248779,0.0,22.3294811248779,15.9684085845947,0.0,2.0,0.81237256526947,9.99156379699707,0.0,135.830001831055,0.264566838741302,0.0,6.67354440689087,25.3299427032471,0.274783402681351,25.0,0.5,3.79973816871643,-0.218885973095894,4.19156122207642
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,3.11111116409302,0.0312913693487644,5.81999111175537,349.253570556641,0.858864784240723,-0.00867316219955683,359.273864746094,0.538210809230804,0.333333343267441,2.22222232818604,1.0,-0.00512320687994361,390.70556640625,0.341227769851685,0.0,2.1438467502594,391.257781982422,0.0353553406894207,1.0,1.0,4.0,0.0707106813788414,1.48348951339722,65.222282409668,0.40824830532074,0.0,1.02604758739471,0.433012694120407,0.0,61.0,0.0,0.709305644035339,0.0,0.40824830532074,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,53.0,0.0,0.0,0.0,0.0,0.100000001490116,9.13445663452148,0.0,5.0,1.0,0.106066018342972,8.66446208953857,0.100000001490116,10.2179288864136,305.019989013672,0.0,9.99655437469482,0.0,2.66418385505676,4.92996120452881,0.0,1.0,0.418953388929367,3.11699485778809,0.0,,0.0,0.0,2.10860872268677,5.84190702438354,0.149716675281525,6.125,0.25,2.44179677963257,-0.0923533365130424,1.35281479358673
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.55765581130981,0.367950886487961,12.3449354171753,969.223388671875,2.19068694114685,-0.305433213710785,1097.64379882812,1.51746463775635,1.0,3.49519896507263,2.0,0.127777829766273,1481.35949707031,0.818833470344543,3.0,5.65634155273438,1418.34838867188,0.421062976121902,0.0,0.0,0.0,1.41261446475983,3.40952301025391,1054.77124023438,3.75468635559082,0.111803397536278,2.6831591129303,4.28588771820068,0.0,434.0,0.112873218953609,1.53990840911865,1.5,5.41668701171875,0.0555555559694767,0.797337174415588,0.205950379371643,3.0,0.333333343267441,3.30192732810974,1.80055010318756,1.48600459098816,0.0,194.0,0.0161374304443598,3.0,0.0,0.0614824593067169,2.60245728492737,53.5998229980469,0.284517794847488,0.0,0.0,2.49464178085327,36.3745613098145,2.58141398429871,51.1480140686035,289.089996337891,0.0,58.7547569274902,1.0,50.1561470031738,12.2173748016357,0.0,0.0,0.737086653709412,7.5323600769043,0.0,,0.0,0.0,6.77298021316528,0.0,0.587785661220551,14.0625,0.5,2.82842707633972,-0.471382975578308,4.85276556015015
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,7.08692455291748,0.349033504724503,17.5245800018311,1715.40173339844,2.85938143730164,-0.345245897769928,2019.287109375,1.79836523532867,1.0,4.34567880630493,0.0,0.101094111800194,2960.32543945312,1.00670182704926,6.0,7.63191413879395,2874.5966796875,0.625720381736755,0.0,2.0,0.0,1.37206614017487,6.86936473846436,2672.43530273438,4.78810119628906,0.0722591653466225,4.81751537322998,8.30449390411377,0.078567422926426,1144.0,0.177370935678482,3.10229182243347,0.0,11.290379524231,0.303412228822708,2.38838219642639,0.617656052112579,2.0,0.80820620059967,7.00029993057251,3.34349370002747,3.11506390571594,0.0288675129413605,367.0,0.0925863832235336,0.0,2.0,0.159043774008751,1.84699952602386,51.3207092285156,0.602027714252472,0.0,0.0,2.5528392791748,39.8184700012207,3.0750207901001,55.7024345397949,790.119995117188,0.0,59.2339859008789,0.0,74.6684112548828,13.8193988800049,0.595275402069092,1.0,0.769944190979004,7.96466159820557,0.0,,0.200000002980232,3.0,6.5626916885376,0.333333343267441,0.699753224849701,19.3263893127441,0.5,6.08969736099243,-0.46362242102623,3.87579941749573
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.75,0.0306772291660309,9.56891441345215,1133.42126464844,2.87352848052979,-0.144587486982346,1301.27233886719,2.05656957626343,0.666666686534882,1.70132327079773,0.0,-0.192828223109245,1954.45104980469,0.98984706401825,2.0,4.62899303436279,1747.31066894531,0.247461766004562,0.0,4.0,0.0,1.28307926654816,2.45323276519775,748.698120117188,4.67830371856689,0.102189891040325,1.91871500015259,5.56049585342407,0.0,172.0,0.510542154312134,0.788675129413605,0.0,7.9629077911377,0.0416666679084301,0.20833332836628,0.25,0.0,1.15470051765442,1.0,2.43428707122803,2.82842707633972,0.0,94.0,0.0939849615097046,0.0,0.0,0.341446727514267,2.93629193305969,27.3533821105957,0.888071179389954,2.0,0.0,3.81399273872375,28.9047393798828,5.22934675216675,34.2243843078613,352.059997558594,0.0,33.4524269104004,0.0,21.5539665222168,7.78142642974854,1.62865054607391,2.0,0.489183604717255,5.2593731880188,0.0,,0.0,4.0,5.27919578552246,1.0,0.324301987886429,10.0833330154419,0.400000005960464,1.63299322128296,-0.0540415570139885,4.37070941925049
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,5.77777767181396,0.169149279594421,10.5520420074463,717.239807128906,1.07780790328979,-0.0679980739951134,773.147521972656,0.538180232048035,1.0,4.88888883590698,0.0,0.0127077400684357,946.474548339844,0.276656687259674,6.0,3.65447378158569,800.034729003906,0.0939000621438026,1.0,2.0,1.0,0.540044903755188,3.24380040168762,653.271606445312,1.31986618041992,0.0,1.84395241737366,2.30465960502625,0.0,335.0,0.0,1.24631714820862,0.0,2.19481444358826,0.0833333358168602,0.556294977664948,0.142258897423744,1.0,1.19389832019806,1.98270320892334,1.18972265720367,2.49915194511414,0.0,176.0,0.0277777779847383,1.0,0.0,0.043919637799263,0.483002573251724,23.6216793060303,0.0,0.0,1.0,0.584433495998383,17.2803840637207,0.464042842388153,24.7814311981201,494.040008544922,0.0,20.3983058929443,0.0,20.8851184844971,8.82332038879395,0.0,1.0,0.916679680347443,4.65366125106812,0.5,41.8199996948242,0.0,0.0,3.477290391922,3.53277564048767,0.300720065832138,12.0714282989502,0.5,5.98511123657227,-0.249794781208038,1.60915231704712
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,7.34999990463257,0.143806740641594,11.9662551879883,1105.55578613281,2.34814858436584,-0.082731194794178,1197.79089355469,1.39078009128571,1.0,4.81663513183594,0.0,0.014423456043005,1458.7119140625,0.839963138103485,5.0,5.01917791366577,1371.47229003906,0.48274952173233,0.0,5.0,0.0,0.530440151691437,3.44549965858459,1010.85333251953,1.9591121673584,0.0,2.21497464179993,2.42052221298218,0.0,505.0,0.0559016987681389,1.25668525695801,0.0,2.31119966506958,0.0833333358168602,0.727913200855255,0.142258897423744,1.0,3.01045894622803,0.793700516223907,0.89516818523407,1.10064244270325,0.0,246.0,0.0277777779847383,0.0,1.0,0.0511388927698135,1.14199006557465,30.9749641418457,0.117851130664349,3.0,0.0,1.40148568153381,22.121955871582,1.19400525093079,31.1289596557617,784.039978027344,1.0,31.7450771331787,0.0,24.7933387756348,11.1448211669922,0.0,1.0,0.512072622776031,6.69466495513916,0.0,45.6100006103516,0.0,1.0,4.71636581420898,6.21063280105591,0.237367153167725,14.0625,0.5,8.25508785247803,-0.187085449695587,3.53200483322144
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,9.84959983825684,0.116195566952229,14.9578189849854,920.075134277344,1.45283901691437,0.202155575156212,1016.77294921875,0.817119419574738,1.0,6.11999988555908,3.0,-0.578171849250793,1289.36865234375,0.387391597032547,4.0,5.97696113586426,1331.41723632812,0.204248741269112,0.0,5.0,0.0,0.286596477031708,4.66928100585938,1196.66528320312,2.35373115539551,0.0,3.28544139862061,3.59164381027222,0.0,891.0,0.0448895953595638,1.86520433425903,0.608220219612122,4.83167171478271,0.0833333358168602,1.25108897686005,0.096225045621395,0.0,2.4896399974823,4.32963848114014,1.03224515914917,1.79132831096649,0.0,354.0,0.0277777779847383,3.0,0.0,0.0277777779847383,0.571114242076874,24.6468143463135,0.248005643486977,3.0,0.0,0.732654929161072,22.9888286590576,0.738219618797302,30.31223487854,916.059997558594,0.0,32.2019500732422,0.0,32.9776573181152,11.3802108764648,0.512992799282074,3.0,0.85690426826477,6.18588733673096,2.3292121887207,78.9000015258789,0.0,3.0,3.64720773696899,5.29627513885498,0.850766003131866,18.0499992370605,0.5,11.0235061645508,-0.526425659656525,2.26876330375671
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,5.36507940292358,0.38452285528183,11.5854215621948,512.030212402344,1.00931572914124,-0.391737699508667,590.584045410156,0.667389750480652,0.5,3.5,0.0,0.226417884230614,793.209838867188,0.266233772039413,0.0,4.6449236869812,745.153259277344,0.113099835813046,0.0,0.0,0.0,0.400000005960464,3.08827424049377,545.465576171875,2.99156379699707,0.0,2.83909130096436,2.87944531440735,0.0,354.0,0.0500000007450581,1.94140303134918,0.0,4.55764055252075,0.0680413842201233,0.856304705142975,0.117851130664349,0.0,0.0,0.0,1.5,0.0,0.0,147.0,0.0316227748990059,0.0,3.0,0.0424264073371887,0.654698491096497,21.8067417144775,0.5,3.0,0.0,0.652071237564087,20.3978710174561,0.734403192996979,28.7212791442871,231.119995117188,0.0,27.6435871124268,0.0,26.2201118469238,7.25409173965454,3.1143274307251,0.0,0.468774735927582,3.59281182289124,0.0,,0.0,6.0,2.65711736679077,1.5,0.263083457946777,13.0666666030884,0.333333343267441,0.0,-0.214691951870918,1.6722936630249
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,3.86776852607727,-0.0122238481417298,9.3804693222046,1046.23681640625,2.94604754447937,0.0627132728695869,1226.00463867188,1.62337851524353,0.75,1.75999999046326,0.0,-0.0218615140765905,1694.97827148438,1.03595471382141,6.0,5.34399080276489,1269.35095214844,0.670545279979706,0.0,2.0,1.0,0.34552201628685,4.59271669387817,1042.81079101562,1.79911375045776,0.0,3.23723077774048,2.91918921470642,0.240562617778778,293.0,0.0502961166203022,2.26744174957275,0.0,3.5646960735321,0.358304977416992,1.57757937908173,0.537174642086029,0.0,0.0,3.30192732810974,0.666666686534882,0.0,0.212861090898514,177.0,0.192339852452278,0.0,0.0,0.215128555893898,0.851616382598877,21.2077178955078,0.16666667163372,2.0,0.0,1.36096084117889,20.3366813659668,1.33763945102692,27.4727191925049,659.039978027344,1.0,20.3868732452393,0.0,19.2240390777588,8.60305976867676,0.0,0.0,0.688822329044342,6.02056169509888,0.0,,1.14471423625946,0.0,4.66793203353882,4.68483638763428,0.195644080638885,9.2421875,0.428571432828903,8.68047523498535,-0.12717941403389,3.66204619407654
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.3125,0.0755857601761818,11.13782787323,718.696838378906,0.94701474905014,0.117517948150635,746.991577148438,0.480935782194138,1.0,5.48096895217896,2.0,-0.0335905402898788,879.05810546875,0.123080663383007,0.0,4.04669427871704,869.51220703125,0.0519884414970875,1.0,0.0,0.0,0.447005808353424,2.08585000038147,706.517272949219,2.22305798530579,0.0,1.21754932403564,2.19790649414062,0.0,337.0,0.0706435441970825,0.722775995731354,0.0,2.36686515808105,0.0,0.380336970090866,0.0,0.0,0.0,1.31037068367004,0.981125235557556,3.5361020565033,0.0,161.0,0.0,1.0,1.0,0.0,0.739745199680328,23.5311241149902,0.288675129413605,0.0,2.0,0.80246776342392,18.8864231109619,0.786946952342987,23.3808555603027,494.070007324219,1.0,27.8798160552979,0.0,22.164493560791,9.33009624481201,0.16666667163372,3.0,0.722450256347656,4.91400766372681,0.70710676908493,99.7900009155273,0.333333343267441,1.0,3.19255828857422,0.0,0.500825941562653,14.0,0.5,0.0,-0.35731640458107,1.8198299407959
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,10.7142858505249,0.554872155189514,16.5351696014404,1360.98071289062,1.56766033172607,-0.386142015457153,1492.92895507812,0.95037716627121,0.857142865657806,7.90842866897583,0.0,0.212169349193573,1883.67993164062,0.393195003271103,6.0,6.480055809021,1902.40283203125,0.235042124986649,2.0,0.0,0.0,0.479077249765396,4.83826780319214,1855.13806152344,2.47690725326538,0.0,3.43329286575317,3.63153743743896,0.0,1189.0,0.0166666675359011,1.96771156787872,0.090909093618393,4.50553750991821,0.0833333358168602,1.48136377334595,0.117851130664349,0.0,1.00394487380981,4.32350397109985,1.48803389072418,2.11601543426514,0.0,420.0,0.0277777779847383,2.0,0.0,0.0248451996594667,0.662158608436584,38.7933349609375,0.0833333358168602,0.0,4.0,0.850423991680145,28.6616039276123,0.922981262207031,41.601375579834,834.099975585938,0.0,38.6935348510742,0.0,48.4480857849121,13.4924612045288,0.090909093618393,4.0,0.573003888130188,6.6298041343689,0.852802872657776,185.960006713867,1.67667174339294,0.0,4.30932474136353,3.96540641784668,0.74254035949707,20.0454540252686,0.461538463830948,6.8165454864502,-0.68756365776062,2.47907018661499
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,2.0,11.6959047317505,0.0,0.0,5.77306795120239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,0.0,1.33209192752838,0.0,0.0,7.01000022888184,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,0.6674565076828,0.288675129413605,0.0,17.0699996948242,0.0,1.0,0.0,0.0,0.156959161162376,2.0,0.0,0.0,-0.0784795805811882,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,6.55401659011841,0.203384175896645,11.9497470855713,1156.08557128906,8.20345878601074,-0.193389430642128,1234.228515625,5.30291700363159,1.0,7.875,0.0,0.121190220117569,1508.74377441406,5.70128536224365,0.0,3.41421365737915,1294.44665527344,1.64316761493683,0.0,7.0,0.0,4.52800750732422,2.62760186195374,1126.73022460938,2.18566012382507,0.947782635688782,1.15533006191254,3.0909903049469,0.0,412.0,0.0,1.03033006191254,0.5,2.10485434532166,0.0,0.353553384542465,0.0,0.0,3.59944701194763,0.0,2.48743677139282,0.0,0.0,176.0,0.0,2.0,0.0,0.0,4.59107398986816,40.5826110839844,0.0,3.0,0.0,7.70150947570801,36.3139381408691,7.24458932876587,52.6656303405762,1015.05999755859,2.0,36.389705657959,1.0,41.1720733642578,13.4536924362183,0.0,0.0,0.710717618465424,10.2177677154541,0.0,110.959999084473,0.0,0.0,12.2639818191528,0.75,0.323013633489609,15.0,0.5,0.0,-0.255111306905746,8.61229228973389
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,13.2231407165527,-0.0165358185768127,19.5267333984375,1330.12426757812,2.55548405647278,-0.00755815440788865,1474.01574707031,1.68630254268646,1.0,8.71005916595459,1.0,0.0452958308160305,1877.1064453125,1.02587997913361,7.0,7.44542837142944,2014.11572265625,0.63264262676239,0.0,2.0,7.0,0.420629739761353,5.94012260437012,1967.27160644531,3.08633852005005,0.0,4.70700168609619,4.62620306015015,0.0,1863.0,0.0478688888251781,3.42326045036316,0.0,7.08583450317383,0.0555555559694767,2.19306755065918,0.142717450857162,0.0,3.54737591743469,4.64039134979248,1.56771421432495,1.35085594654083,0.0,602.0,0.020833333954215,1.0,0.0,0.0418704636394978,0.750617384910583,31.3667907714844,0.383276641368866,7.0,0.0,0.984640419483185,29.5425109863281,1.17559278011322,38.6448822021484,1850.07995605469,0.0,42.0888671875,0.0,47.7721710205078,15.1030654907227,2.07621812820435,1.0,0.672070503234863,8.70460224151611,1.43587291240692,94.5800018310547,0.0,5.0,5.91627931594849,13.2283449172974,0.386456578969955,24.0384616851807,0.5,12.7224225997925,-0.135092437267303,3.82730865478516
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,8.79084300994873,-0.00809720903635025,25.6518173217773,3037.45874023438,6.01271295547485,-0.364670753479004,3883.44995117188,4.43105220794678,0.833333313465118,3.51734066009521,1.0,-0.260594606399536,6366.54833984375,2.89141702651978,8.0,14.2458972930908,7939.1787109375,1.93312275409698,6.0,1.0,2.0,2.07464027404785,13.4533796310425,7994.6630859375,10.8556604385376,0.096824586391449,10.9685115814209,21.2103939056396,0.0,2696.0,0.663078248500824,7.58956289291382,0.0,36.0773658752441,0.151780605316162,5.71649074554443,0.679380238056183,1.0,0.812641024589539,33.2407188415527,4.28878307342529,9.74951362609863,0.0,616.0,0.0837651267647743,0.0,1.0,0.275249153375626,4.47846221923828,49.4029502868652,1.99774813652039,0.0,0.0,7.35136604309082,42.6053047180176,10.6620197296143,73.2652435302734,2359.1201171875,0.0,102.415489196777,0.0,127.433067321777,19.0305862426758,6.59288120269775,8.0,0.798093438148499,10.562237739563,0.0,201.850006103516,0.0,3.0,9.58513164520264,1.0,0.962012469768524,27.0460186004639,0.454545468091965,6.67383241653442,-0.161313682794571,7.38569402694702
\ No newline at end of file
diff --git a/cv/data/csv/MOU_all_pc.csv b/cv/data/csv/MOU_all_pc.csv
index b08e08d..9502387 100644
--- a/cv/data/csv/MOU_all_pc.csv
+++ b/cv/data/csv/MOU_all_pc.csv
@@ -1,402 +1,402 @@
-SMILES,khs.ssBe,WNSA-1,khs.tCH,khs.aaNH,WT.unity,XLogP,WNSA-2,nAtomLC,WNSA-3,MDEO-22,VAdjMat,khs.sNH2,khs.ssSnH2,WPOL,khs.sssB,khs.sSeH,khs.sNH3,SP-0,C3SP2,MDEC-11,NumberOfAtoms,SP-1,Zagreb,RNCS,khs.ssssGe,C3SP3,MDEC-12,nRotB,SP-2,BCUTc-1h,MDEN-22,AcidicGroups,AromaticOHGroups,khs.sGeH3,MDEC-13,khs.sCH3,SP-3,khs.dssSe,MDEN-23,khs.ssNH2,MDEC-14,Weta3.unity,SP-4,VPC-4,khs.ssPH,SP-5,VPC-5,geomShape,MolecularWeight,TopoPSA,SP-6,BCUTc-1l,VPC-6,khs.ssssB,C2SP1,SP-7,khs.ssssC,C2SP2,khs.ssCH2,MDEC-44,HeteroCycles,khs.sCl,C2SP3,TPSA,VCH-3,DPSA-1,khs.ddssS,fragC,VCH-4,DPSA-2,khs.ssssPb,VCH-5,DPSA-3,khs.ssSiH2,FNSA-1,khs.sssN,nAromBond,ECCEN,VCH-6,FNSA-2,khs.dsN,VCH-7,FNSA-3,khs.sssP,khs.aasC,khs.sssCH,bpol,khs.ssAsH,MDEO-11,khs.ssPbH2,khs.sLi,khs.ddsN,Weta1.unity,MDEO-12,khs.ssssN,THSA,GeometricalDiameter,ALogP,C1SP1,LogP,C1SP2,WPATH,khs.ssssSi,C1SP3,WPSA-1,MDEN-11,WPSA-2,MDEN-12,Kier1,TopologicalDiameter,WPSA-3,MDEN-13,Kier2,SC-3,khs.aaCH,khs.sssGeH,HBA1,KierShape1,Kier3,SC-4,HBA2,KierShape2,khs.ssssSn,SC-5,khs.aasN,VP-0,KierShape3,SC-6,MDEC-33,khs.sPbH3,apol,khs.sssSiH,MDEC-34,RPSA,HBD1,VP-1,khs.dssC,ATSm1,Weta2.unity,HydrophobicGroups,HBD2,VP-2,Wnu2.unity,ATSm2,Wlambda2.unity,FractionRotatableBonds,VP-3,khs.ssBH,ATSm3,SPC-4,khs.dCH2,khs.sSnH3,VP-4,OSOGroups,ATSm4,ATSp1,HeavyBonds,SPC-5,VP-5,ATSm5,SPC-6,LipinskiFailures,ATSp2,khs.sBr,RotatableBonds,Wlambda1.unity,Wnu1.unity,VP-6,ATSp3,nAtom,khs.sSH,khs.sssAs,VP-7,WK.unity,ATSp4,RPCG,MLogP,khs.sssPbH,SCH-3,WA.unity,ATSp5,nHBAcc,SCH-4,AliphaticOHGroups,RHSA,naAromAtom,SCH-5,khs.ssSe,ATSc1,FPSA-1,PolarSurfaceArea,SCH-6,BasicGroups,ATSc2,khs.dSe,NumberOfBonds,khs.ssssBe,khs.dsCH,khs.ssO,FPSA-2,ATSc3,khs.ssGeH2,SCH-7,PetitjeanNumber,ATSc4,ALogp2,FPSA-3,ATSc5,khs.tN,SO2Groups,Wlambda3.unity,khs.ssS,khs.sssssAs,ZagrebIndex1,PNSA-1,khs.dsssP,khs.dO,khs.sSiH3,topoShape,PNSA-2,khs.sPH2,khs.dssS,khs.ssNH,NumberOfHal,GeometricalRadius,MDEC-22,PNSA-3,BCUTp-1h,BCUTw-1h,nB,MDEC-23,khs.dNH,WV.unity,RPCS,NO2Groups,TopologicalRadius,MDEN-33,MDEC-24,khs.dS,khs.ddC,khs.sssdAs,AromaticBonds,khs.aaN,BCUTp-1l,PPSA-1,nAtomP,BCUTw-1l,khs.tsC,MolarRefractivity,PPSA-2,khs.sssNH,nHBDon,khs.sOH,WD.unity,nAtomLAC,khs.aaO,VC-3,PPSA-3,khs.aaSe,khs.ddssSe,VC-4,VC-5,RNCG,khs.sF,C4SP3,AMR,VC-6,khs.sAsH2,khs.aaS,GraphShapeCoefficient,khs.sssSnH,khs.sI,khs.aaaC,khs.sssssP
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,60.9271049499512,0.0,0.0,4.11467885971069,1.68900001049042,-21.1428070068359,5.0,-5.58998155593872,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.333333343267441,5.0,2.27005553245544,16.0,24.2228965759277,0.0,0.0,1.41421353816986,1.0,1.80209517478943,0.114273779094219,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.572235703468323,0.0,0.163663417100906,0.0,0.0,0.0,0.605433464050293,83.496997833252,0.0,0.0,-0.180390506982803,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,11.9859285354614,0.0,61.0099983215332,0.0,123.233283996582,0.0,0.0,26.2071533203125,0.0,0.483124136924744,0.0,0.0,19.0,0.0,-0.167652815580368,0.0,0.0,-0.0443260036408901,0.0,0.0,0.0,5.88603496551514,0.0,0.0,0.0,0.0,0.0,0.497195899486542,0.0,0.0,355.120635986328,0.0,1.78369998931885,0.0,1.9249,2.0,18.0,0.0,0.0,65.1835556030273,0.0,22.619873046875,0.0,5.0,3.0,3.71671915054321,0.0,2.25,0.40824830532074,0.0,0.0,0.0,5.0,4.0,0.0,0.0,2.25,0.0,0.0,0.0,3.62545728683472,4.0,0.0,0.0,0.0,12.5539646148682,0.0,0.0,0.0,0.0,1.61742353439331,1.0,12.7127532958984,0.385848432779312,0.0,0.0,1.13646697998047,0.248330801725388,5.95173740386963,1.02180147171021,0.25,0.375792592763901,0.0,7.90347480773926,0.40824830532074,2.0,0.0,0.0,0.0,3.95173740386963,209.404479980469,4.0,0.0,0.0,0.0,0.0,0.0,185.763259887695,0.0,1.0,2.46658837568248e-05,5.99460736339097e-06,0.0,159.014999389648,10.0,0.0,0.0,0.0,0.313747406005859,63.688159942627,0.187073335051537,1.78999996185303,0.0,0.0,3.16038298606873,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.025400809943676,0.516875863075256,0.0,0.0,0.0,-0.0081307040527463,0.0,4.0,0.0,1.0,0.0,0.179365277290344,-0.00440725963562727,0.0,0.0,0.333333343267441,-0.000162440846906975,3.18158578872681,0.0294718872755766,0.0,0.0,0.0,3.09285259246826,0.0,0.0,16.0,171.567352294922,0.0,0.0,0.0,0.5,-59.5369720458984,0.0,0.0,0.0,1.0,0.0,0.0,-15.74107837677,7.92974948883057,34.9693794250488,4.0,1.0,0.0,7.27513980865479,3.2416455745697,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.42349481582642,183.553283691406,4.0,11.9985990524292,0.0,25.19,63.6963081359863,0.0,0.0,0.0,1.4552800655365,4.0,0.0,0.231455028057098,10.4660749435425,0.0,0.0,0.0,0.0,0.377663969993591,0.0,0.0,25.0105991363525,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,56.1249389648438,0.0,0.0,3.52318787574768,3.0550000667572,-25.2236232757568,6.0,-8.33689212799072,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,6.0,2.80806040763855,20.0,21.4370918273926,0.0,0.0,0.0,2.0,1.92166829109192,0.102133847773075,0.0,0.0,0.0,0.0,0.0,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.588407874107361,0.288675129413605,1.75631833076477,0.0,0.0,1.26254642009735,0.64533132314682,231.293996810913,0.0,0.0,-0.191176891326904,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,1.0,0.0,0.0,-95.9929351806641,0.0,70.0299987792969,0.0,130.538787841797,0.0,0.0,33.6408615112305,0.0,0.665242314338684,0.0,0.0,29.0,0.0,-0.298972636461258,0.0,0.0,-0.0988162085413933,0.0,0.0,1.0,8.46603488922119,0.0,0.0,0.0,0.0,0.0,0.346866458654404,0.0,0.0,290.461120605469,0.0,2.49469995498657,0.0,2.3836,0.0,31.0,0.0,2.0,28.2427234649658,0.0,12.6928215026855,0.0,6.0,4.0,1.43446946144104,0.0,3.20000004768372,0.288675129413605,0.0,0.0,0.0,6.0,3.0,0.0,0.0,3.2,0.0,0.0,0.0,7.05337905883789,3.0,0.0,0.0,0.0,16.8939647674561,0.0,0.0,0.0,0.0,4.14090394973755,0.0,100.228935241699,0.308224409818649,0.0,0.0,3.15693640708923,0.287291556596756,18.2570877075195,1.01218211650848,0.4,3.37808275222778,0.0,23.9097633361816,0.577350258827209,0.0,0.0,0.642857134342194,0.0,73.4994583129883,433.149627685547,5.0,0.288675129413605,0.0,19.6369514465332,0.0,0.0,403.634490966797,2.0,2.0,0.703384160995483,0.199644237756729,0.0,368.651885986328,11.0,0.0,0.0,0.0,0.134798154234886,222.678283691406,0.173232227563858,1.46000003814697,0.0,0.0,3.81304740905762,43.3590660095215,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.116667233407497,0.334757685661316,0.0,0.0,0.0,-0.0204532295465469,0.0,5.0,0.0,0.0,0.0,0.150446519255638,-0.0550944581627846,0.0,0.0,0.5,-0.00328892027027905,6.2235279083252,0.0170025993138552,0.0205029882490635,0.0,0.0,1.80762159824371,0.0,0.0,20.0,193.227020263672,0.0,0.0,0.0,1.0,-86.8399276733398,0.0,0.0,0.0,3.0,0.0,0.5,-28.7022666931152,10.7745018005371,78.91943359375,5.0,2.0,0.0,8.62317657470703,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.09799766540527,97.2340927124023,0.0,11.9988794326782,0.0,37.229,43.6988639831543,0.0,0.0,0.0,1.24349868297577,3.0,0.0,0.566946685314178,4.93859386444092,0.0,0.0,0.0,0.0,0.3819200694561,0.0,0.0,35.636100769043,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0,63.2444801330566,0.0,0.0,12.4804430007935,1.47300004959106,-83.6510696411133,0.0,-10.2959661483765,0.0,5.0,0.0,0.0,27.0,0.0,0.0,0.0,11.2840929031372,0.0,0.142857149243355,16.0,7.66470384597778,90.0,6.32351016998291,0.0,0.0,1.44903707504272,0.0,7.31932067871094,0.164086848497391,0.908560276031494,0.0,0.0,0.0,3.57098054885864,2.0,6.49783277511597,0.0,0.877205312252045,0.0,0.0,0.567053616046906,5.37681531906128,1.09627652168274,0.0,4.59739637374878,1.42181015014648,0.771183669567108,202.155996322632,64.9000015258789,3.23006272315979,-0.302408397197723,1.67777323722839,0.0,0.0,2.27184391021729,0.0,7.0,0.0,0.0,2.0,0.0,0.0,81.8777618408203,0.0,198.851715087891,0.0,601.049987792969,0.0,619.951538085938,0.0,0.0279508493840694,47.2726631164551,0.0,0.287875652313232,1.0,11.0,197.0,0.107306219637394,-0.380762189626694,0.0,0.158119574189186,-0.0468650870025158,0.0,3.0,0.0,17.3052768707275,0.0,0.0,0.0,0.0,0.0,0.127458423376083,0.0,0.0,386.837219238281,0.0,-0.32039999961853,0.0,1.2375,1.0,390.0,0.0,1.0,156.449264526367,0.0,206.929504394531,0.766309440135956,11.1111106872559,7.0,11.861439704895,0.5,4.03292179107666,1.29174244403839,3.0,0.0,3.0,11.1111111111111,1.76454293727875,0.0,4.0,4.03292181069959,0.0,0.393802672624588,0.0,9.07369136810303,1.76454293628809,0.0,6.63197565078735,0.0,32.1947212219238,0.0,0.0,0.174685597419739,2.0,5.02280521392822,1.0,17.7999401092529,0.448520958423615,0.0,2.0,3.87142848968506,0.238401621580124,19.6618518829346,2.97535800933838,0.0,2.75342798233032,0.0,29.9080028533936,3.26379370689392,0.0,0.0,1.88050019741058,0.0,29.8803844451904,1084.53771972656,18.0,5.12007713317871,1.29223620891571,22.0494575500488,7.59804582595825,0.0,1310.79309082031,0.0,0.0,0.15127058327198,0.0121206091716886,0.734294235706329,1947.7099609375,27.0,0.0,0.0,0.419887095689774,0.312108337879181,1839.71667480469,0.143205851316452,2.11999988555908,0.0,0.0,29.695987701416,1317.435546875,5.0,0.0,0.0,0.825314402580261,10.0,0.0785674229264259,0.0,0.300049245357513,0.712124347686768,70.35,0.381648242473602,0.0,-0.193178653717041,0.0,18.0,0.0,0.0,0.0,0.941899836063385,-0.0100867655128241,0.0,0.715386986732483,0.428571432828903,0.0310797151178122,0.102656163275242,0.0539907924830914,0.032345786690712,0.0,0.0,9.35381507873535,0.0,0.0,90.0,134.931640625,0.0,0.0,0.0,0.75,-178.468948364258,0.0,0.0,1.0,0.0,0.0,1.31037068367004,-21.9663677215576,10.1326465606689,14.0147838592529,18.0,6.98857831954956,1.0,46.3864364624023,6.00970888137817,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,2.0,5.75795888900757,333.783355712891,14.0,11.9884147644043,0.0,60.9574,441.482574462891,0.0,2.0,0.0,1.14303302764893,0.0,0.0,0.544305682182312,25.3062934875488,0.0,0.0,0.0,0.104772321879864,0.210286468267441,0.0,0.0,64.7283020019531,0.0,0.0,0.0,6.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,45.6067581176758,0.0,0.0,11.3144569396973,2.54399991035461,-47.5639381408691,3.0,-6.8390941619873,0.333333343267441,4.70043992996216,0.0,0.0,17.0,0.0,0.0,0.0,9.68179798126221,1.0,0.458566069602966,13.0,6.31239175796509,58.0,5.02638864517212,0.0,0.0,3.90690088272095,4.0,4.80440902709961,0.106572493910789,0.0,0.0,0.0,0.0,2.62798619270325,2.0,3.99413347244263,0.0,0.0,0.0,0.0,0.476901978254318,3.13182878494263,0.492496848106384,0.0,2.22964811325073,0.624802708625793,0.758163273334503,164.118995666504,18.4599990844727,1.31221628189087,-0.374986231327057,0.60365754365921,0.0,0.0,0.770279943943024,0.0,6.0,1.0,0.0,0.0,0.0,1.0,28.9345264434814,0.0,260.3642578125,0.0,573.02001953125,0.0,478.760620117188,,0.0,34.1586723327637,0.0,0.216416105628014,0.0,6.0,151.0,0.0240562614053488,-0.225703448057175,0.0,0.0366521999239922,-0.0324533060193062,0.0,3.0,0.0,19.1368980407715,0.0,0.0,,0.0,0.0,0.347760766744614,0.0,0.0,430.125854492188,0.0,1.2393000125885,0.0,2.4323,1.0,256.0,0.0,0.0,165.129684448242,0.0,172.216094970703,0.0,11.0769233703613,8.0,8.84179878234863,0.0,5.671875,0.537457466125488,3.0,0.0,2.0,11.0769230769231,3.0,0.0,2.0,5.671875,,0.0833333358168602,0.0,8.04011154174805,3.0,0.0,1.65096366405487,,30.2991027832031,0.0,0.0,0.0630298927426338,0.0,4.13282871246338,0.0,14.5489377975464,0.394278764724731,0.0,0.0,2.68213486671448,0.299823224544525,14.3283681869507,3.39233708381653,0.307692307692308,1.82799136638641,0.0,17.3283672332764,1.42534029483795,1.0,0.0,1.1742707490921,0.0,19.1028366088867,673.650634765625,13.0,2.22720551490784,0.713634252548218,15.6604595184326,2.5791871547699,0.0,735.050476074219,0.0,4.0,0.538177728652954,0.0475654937326908,0.349420428276062,924.038940429688,27.0,0.0,0.0,0.167217239737511,0.239458456635475,894.884338378906,0.101118057966232,2.45000004768372,,0.0,30.8483734130859,641.37451171875,0.0,0.0,0.0,0.936970114707947,6.0,0.0,0.0,0.309429407119751,0.783583879470825,18.46,0.0680413842201233,0.0,-0.176810875535011,0.0,13.0,0.0,1.0,2.0,0.817210853099823,-0.0449164845049381,0.0,0.144337564706802,0.5,0.15249215066433,1.53586447238922,0.0419566668570042,-0.120921172201633,0.0,0.0,7.38394212722778,0.0,0.0,58.0,99.3480606079102,0.0,0.0,0.0,1.0,-103.611511230469,0.0,0.0,0.0,0.0,0.0,4.55655384063721,-14.8980274200439,8.94060325622559,15.9982604980469,13.0,7.67819404602051,0.0,55.6435470581055,0.629645228385925,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.86938667297363,359.712341308594,8.0,11.9962329864502,0.0,53.447,375.149139404297,0.0,0.0,0.0,1.21894145011902,3.0,0.0,0.235702261328697,19.2606449127197,0.0,0.0,0.0,0.0138888889923692,0.331758260726929,0.0,0.0,57.9244995117188,0.0,0.0,0.0,7.0,0.0,,0.0,0.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,44.7504005432129,0.0,0.0,3.75933456420898,0.247999995946884,-25.328592300415,6.0,-5.23546314239502,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,5.154700756073,0.0,0.5,6.0,2.64273452758789,22.0,18.625207901001,0.0,0.0,0.0,1.0,2.48803377151489,0.355639487504959,0.0,0.0,0.0,0.0,1.0,2.0,1.33333337306976,0.0,0.0,0.0,0.0,0.537014484405518,0.0,0.551853060722351,0.0,0.0,0.0,0.77766489982605,101.491997718811,20.3099994659424,0.0,-0.253766924142838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,54.7178001403809,0.0,11.2121229171753,0.0,91.0299987792969,0.0,172.5302734375,0.0,0.0,25.0700855255127,0.0,0.481608957052231,1.0,0.0,24.0,0.0,-0.272589236497879,0.0,0.0,-0.0563446544110775,0.0,0.0,0.0,9.9172420501709,0.0,0.0,0.0,0.0,0.0,0.313338458538055,0.0,0.0,250.107620239258,0.0,0.573800027370453,0.0,0.9068,0.0,29.0,0.0,0.0,48.168140411377,0.0,27.2630233764648,0.0,6.0,3.0,2.4065363407135,0.0,2.22222232818604,0.666666686534882,0.0,0.0,2.0,6.0,3.0,0.0,2.0,2.22222222222222,0.0,0.333333343267441,0.0,4.48935508728027,3.0,0.0,0.0,0.0,13.3627576828003,0.0,0.0,0.179505363106728,0.0,1.88910484313965,1.0,14.8472108840942,0.479386389255524,0.0,0.0,1.4707156419754,0.422144323587418,7.78238534927368,1.58698177337646,0.2,0.689666748046875,0.0,11.9277238845825,1.33333337306976,0.0,0.0,0.0,0.0,8.56765842437744,208.077880859375,5.0,0.0,0.0,0.0,0.0,0.0,196.128173828125,0.0,1.0,0.270764112472534,0.0720244795084,0.0,200.129608154297,12.0,0.0,0.0,0.0,0.129373386502266,107.417663574219,0.578370928764343,1.46000003814697,0.0,0.0,3.96236610412598,0.0,2.0,0.0,0.0,0.820494651794434,0.0,0.0,0.0,0.237975254654884,0.518391072750092,20.31,0.0,0.0,-0.213312432169914,0.0,5.0,0.0,0.0,0.0,0.293407797813416,0.158799096941948,0.0,0.0,0.333333343267441,-0.0644742920994759,0.329246431589127,0.0258994214236736,0.0,0.0,0.0,1.90158867835999,0.0,0.0,22.0,146.806655883789,0.0,1.0,0.0,0.5,-83.0921249389648,0.0,0.0,0.0,1.0,0.0,0.0,-17.1752834320068,7.16250705718994,34.9693794250488,5.0,0.0,0.0,8.53880882263184,3.23763942718506,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38074636459351,158.018768310547,3.0,11.9986352920532,0.0,24.936,89.4381561279297,0.0,0.0,0.0,1.3297393321991,0.0,0.0,0.327116638422012,7.89480209350586,0.0,0.0,0.0,0.103509835898876,0.448252946138382,0.0,0.0,24.9722995758057,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,52.1236839294434,0.0,0.0,6.8018741607666,-0.824999988079071,-57.3383483886719,4.0,-11.3010692596436,0.0,4.32192802429199,1.0,0.0,11.0,0.0,0.0,0.0,7.39734125137329,1.0,0.0,10.0,4.8425350189209,44.0,9.45901298522949,0.0,0.0,0.0,1.0,3.78362226486206,0.186541929841042,0.25,0.0,0.0,0.0,0.0,0.0,3.09851837158203,0.0,0.0,0.0,0.0,0.569417715072632,2.03653573989868,0.246518462896347,0.0,1.41711032390594,0.231603920459747,0.80469673871994,130.085997581482,71.5,0.569035589694977,-0.343439698219299,0.176676407456398,0.0,0.0,0.319035589694977,0.0,2.0,0.0,0.0,1.0,0.0,0.0,113.003150939941,0.0,93.4440536499023,0.0,199.039993286133,0.0,410.270904541016,0.0,0.0,55.5417633056641,0.0,0.374725967645645,0.0,6.0,90.0,0.0248451996594667,-0.412215083837509,1.0,0.0124225998297334,-0.0812453031539917,0.0,1.0,0.0,8.31244945526123,0.0,0.0,0.0,0.0,0.0,0.478291451931,0.0,0.0,259.955474853516,0.0,-1.15409994125366,0.0,0.2599,3.0,121.0,0.0,0.0,86.9744491577148,0.0,95.6757278442383,0.894427180290222,8.10000038146973,6.0,9.41371059417725,0.0,4.0,0.402368932962418,4.0,0.0,4.0,8.1,2.28571438789368,0.0,4.0,4.0,0.0,0.117851130664349,0.0,5.22839212417603,2.28571428571429,0.0,1.0,0.0,19.3295516967773,0.0,0.0,0.30299112200737,2.0,2.71582722663879,1.0,11.8544330596924,0.602334439754486,0.0,1.0,1.6944066286087,0.226425871253014,11.1906356811523,1.54012024402618,0.1,1.04202055931091,0.0,13.5502986907959,1.08925569057465,0.0,0.0,0.569565117359161,0.0,13.0485763549805,431.847991943359,10.0,1.33925569057465,0.306654065847397,8.74410152435303,1.37377345561981,0.0,463.575469970703,0.0,1.0,0.677359580993652,0.0995842590928078,0.0853803232312202,552.149291992188,17.0,0.0,0.0,0.0333333350718021,0.255492389202118,460.083465576172,0.199549213051796,1.67999994754791,0.0,0.0,11.2090167999268,255.005889892578,4.0,0.0,1.0,0.697008848190308,6.0,0.0,0.0,0.18249736726284,0.625274002552032,71.5,0.102062076330185,0.0,-0.0962546169757843,0.0,10.0,0.0,0.0,0.0,0.687828958034515,0.0246929880231619,0.0,0.0589255653321743,0.5,-0.0789599865674973,1.331946849823,0.0676767528057098,0.091446541249752,0.0,0.0,4.5843939781189,0.0,0.0,44.0,139.757278442383,0.0,0.0,0.0,1.0,-153.739166259766,0.0,0.0,0.0,0.0,0.0,3.53277564048767,-30.3011341094971,8.41463088989258,15.9949178695679,10.0,3.94154000282288,0.0,22.793399810791,4.86029577255249,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,4.72432136535645,233.20133972168,10.0,11.9885530471802,0.0,37.5902,256.53173828125,0.0,2.0,1.0,1.65004360675812,0.0,0.0,0.133333340287209,25.240629196167,0.0,0.0,0.0,0.0166666675359011,0.312163054943085,0.0,0.0,39.926700592041,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,74.9294357299805,0.0,0.0,12.8361959457397,0.924000024795532,-82.2558288574219,0.0,-8.61637020111084,0.0,4.90689039230347,2.0,0.0,18.0,0.0,0.0,0.0,10.6733617782593,2.0,0.0,15.0,7.23718357086182,74.0,5.73680257797241,0.0,0.0,0.0,2.0,6.48749780654907,0.0998508855700493,0.0,0.0,0.0,0.0,0.0,0.0,4.93752384185791,0.0,0.0,0.0,0.0,0.536206662654877,3.60103964805603,0.612238883972168,0.0,3.21497464179993,0.662076830863953,0.712593555450439,184.156995773315,52.0400009155273,1.65425360202789,-0.303443014621735,0.765955209732056,0.0,0.0,1.06531405448914,0.0,10.0,1.0,0.0,0.0,0.0,1.0,44.2375526428223,0.0,152.973541259766,0.0,690.02001953125,0.0,517.148254394531,0.0,0.0,42.587963104248,0.0,0.337637603282928,0.0,12.0,240.0,0.0555555559694767,-0.370650857686996,0.0,0.0713587254285812,-0.0388259999454021,0.0,4.0,0.0,13.9848976135254,0.0,0.0,0.0,0.0,0.0,0.396458148956299,0.0,0.0,426.849151611328,0.0,0.478399991989136,0.0,2.4418,0.0,404.0,0.0,0.0,146.993240356445,0.100000001490116,161.365829467773,0.0,11.484375,10.0,11.446252822876,0.0,5.36507940292358,0.985598564147949,8.0,0.0,2.0,11.484375,3.5,0.0,2.0,5.36507936507936,0.0,0.0,0.0,8.48060989379883,3.5,0.0,1.53261888027191,0.0,34.4151000976562,0.0,0.0,0.0939053297042847,2.0,4.92719125747681,0.0,15.7199764251709,0.503461003303528,0.0,0.0,3.65994000434875,0.143217459321022,16.3323707580566,1.83836734294891,0.125,2.36768674850464,0.0,21.6647415161133,1.62954914569855,0.0,0.0,1.50667929649353,0.0,18.6647415161133,912.585571289062,16.0,1.96420383453369,1.10662662982941,12.3323707580566,2.76322031021118,0.0,1017.81768798828,0.0,2.0,1.22984099388123,0.0958103984594345,0.493450403213501,1303.4326171875,29.0,0.0,0.0,0.27498596906662,0.320729106664658,1125.32653808594,0.113046564161777,2.67000007629395,0.0,0.0,32.2311210632324,773.603576660156,2.0,0.0,0.0,0.906094670295715,12.0,0.0,0.0,0.0341497547924519,0.662362396717072,52.04,0.16666667163372,0.0,-0.0120241148397326,0.0,16.0,0.0,0.0,0.0,0.727126359939575,-0.00719576934352517,0.0,0.284517794847488,0.5,0.00160848628729582,0.228866562247276,0.0515776611864567,0.0099826417863369,0.0,0.0,9.76798725128174,0.0,0.0,74.0,159.056579589844,0.0,0.0,0.0,1.0,-174.608688354492,0.0,0.0,0.0,0.0,0.0,11.8767204284668,-18.290412902832,9.25030708312988,14.0040874481201,16.0,14.3116302490234,0.0,67.1517562866211,3.37860989570618,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.58554124832153,312.030120849609,7.0,11.8500003814697,0.0,64.5148,342.53955078125,0.0,2.0,0.0,1.43612575531006,0.0,0.0,0.428152352571487,24.297550201416,0.0,0.0,0.0,0.0,0.275504916906357,0.0,0.0,71.1719970703125,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,,0.0,0.0,,1.057000041008,,2.0,,0.0,3.80735492706299,0.0,0.0,4.0,0.0,0.0,0.0,5.11288404464722,0.0,0.0,7.0,3.4318516254425,30.0,,0.0,0.0,0.0,1.0,2.55873084068298,0.203258097171783,0.0,0.0,0.0,0.0,0.0,0.0,2.05209517478943,0.0,0.0,0.0,0.0,,1.41861128807068,0.106345199048519,0.0,0.492799282073975,0.100116394460201,,92.0529975891113,30.2099990844727,0.20412415266037,-0.39732152223587,0.0185185186564922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,,0.0,,0.0,79.0199966430664,0.0,,0.0,0.039283711463213,,0.0,,0.0,5.0,44.0,0.0226804614067078,,0.0,0.00925925932824612,,0.0,1.0,0.0,7.24682807922363,0.0,0.0,0.0,0.0,0.0,,0.333333343267441,0.0,,0.0,-0.346500009298325,0.0,1.0921,1.0,43.0,0.0,1.0,,0.0,,0.0,5.14285707473755,4.0,,0.0,2.34375,0.20412415266037,3.0,0.0,1.0,5.14285714285714,1.1851851940155,0.0,2.0,2.34375,0.0,0.0,0.0,3.62589764595032,1.18518518518519,0.0,0.0,0.0,13.0711717605591,0.0,0.0,,0.0,1.91954565048218,0.0,8.54893779754639,,0.0,0.0,1.13327074050903,,7.99627590179443,,0.142857142857143,0.659336924552917,0.0,9.32836818695068,0.492799282073975,0.0,0.0,0.358319312334061,0.0,5.10656118392944,216.849029541016,7.0,0.594861328601837,0.084078885614872,2.66418385505676,0.20412415266037,0.0,229.107192993164,0.0,1.0,,,0.0185185186564922,260.798461914062,11.0,0.0,0.0,0.0,,100.654312133789,,1.78999996185303,0.0,0.0,,39.8707580566406,1.0,0.0,0.0,,5.0,0.144337564706802,0.0,0.315179973840714,,30.21,0.102062076330185,0.0,-0.123790875077248,0.0,7.0,0.0,1.0,0.0,,-0.113162949681282,0.0,0.102062076330185,0.5,0.13036136329174,0.120062246918678,,-0.0509975180029869,0.0,0.0,,0.0,0.0,30.0,,0.0,1.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,3.30192732810974,,6.5589337348938,16.0007247924805,7.0,2.82842707633972,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,3.51624727249146,,7.0,11.9939661026001,0.0,24.0955,,0.0,0.0,0.0,,0.0,1.0,0.0680413842201233,,0.0,0.0,0.0,0.0,,0.0,0.0,7.91300010681152,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,0.0,129.252014160156,0.0,0.0,17.842264175415,0.101999998092651,-224.458435058594,5.0,-25.9657859802246,0.0,5.32192802429199,0.0,0.0,27.0,0.0,0.0,0.0,14.3720331192017,2.0,0.0,20.0,9.70270824432373,96.0,3.85536623001099,0.0,0.0,1.2108815908432,5.0,8.13096714019775,0.244852110743523,0.965489387512207,0.0,0.0,0.0,1.12580001354218,1.0,6.72186088562012,0.0,0.0,0.0,0.0,0.542803406715393,5.01123809814453,0.646697044372559,0.0,3.76481556892395,0.694247782230377,0.785764455795288,258.17199420929,,2.12914276123047,-0.34479957818985,0.634582579135895,0.0,0.0,1.36514818668365,0.0,7.0,0.0,0.0,1.0,0.0,0.0,153.328414916992,0.0,195.439483642578,0.0,776.059997558594,0.0,1068.80187988281,0.0,0.0,69.688720703125,0.0,0.341224431991577,0.0,6.0,397.0,0.0489014610648155,-0.592568695545197,0.0,0.045953344553709,-0.0685494989156723,0.0,1.0,0.0,19.3636913299561,0.0,0.111111111938953,0.0,0.0,0.0,0.423678696155548,0.40824830532074,0.0,462.129852294922,0.0,-1.71449995040894,0.0,0.869100000000001,4.0,956.0,0.0,0.0,249.536865234375,0.0,433.344512939453,0.0,16.3718814849854,12.0,16.9247131347656,0.0,8.44444465637207,1.00886201858521,4.0,0.0,6.0,16.3718820861678,5.05785131454468,0.0,6.0,8.44444444444444,0.0,0.235702261328697,0.0,10.7907609939575,5.05785123966942,0.0,2.8506121635437,0.0,39.0143089294434,0.0,0.0,0.249128863215446,2.0,5.84641981124878,4.0,23.4033718109131,0.444709867238998,0.0,2.0,3.88898468017578,0.132205575704575,23.3530979156494,2.35884666442871,0.238095238095238,2.55472803115845,0.0,30.2110366821289,2.47415590286255,0.0,0.0,1.53438186645508,0.0,31.4837837219238,1127.11010742188,21.0,3.28970122337341,0.928833067417145,24.8203105926514,3.91275858879089,0.0,1258.4560546875,0.0,5.0,0.913221776485443,0.0511830672621727,0.391619235277176,1595.05969238281,33.0,0.0,0.0,0.197994872927666,0.362458527088165,1509.5732421875,0.140928372740746,2.33999991416931,0.0,0.0,49.8288269042969,1138.25134277344,6.0,0.0,0.0,0.750871121883392,6.0,0.0,0.0,0.535376489162445,0.658775568008423,80.32,0.170103460550308,0.0,-0.235154151916504,0.0,21.0,0.0,4.0,1.0,1.14402651786804,-0.0994371995329857,0.0,0.223191991448402,0.5,0.194078221917152,2.93951034545898,0.0446811243891716,-0.223642662167549,0.0,0.0,14.5701951980591,0.0,0.0,96.0,210.009384155273,0.0,2.0,0.0,1.0,-364.701293945312,0.0,0.0,2.0,0.0,0.0,6.87584495544434,-42.1893539428711,9.70279121398926,15.9969301223755,21.0,11.6394462585449,0.0,99.0574798583984,0.345696538686752,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,4.82495021820068,405.448883056641,19.0,11.8500003814697,0.0,72.1609,704.1005859375,0.0,2.0,0.0,1.41119194030762,0.0,0.0,0.348440557718277,27.4993667602539,0.0,0.0,0.0,0.0308992341160774,0.198499113321304,0.0,0.0,77.7994995117188,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.0,147.430816650391,0.0,0.0,14.3665914535522,-0.565999984741211,-262.307922363281,7.0,-28.310941696167,0.0,5.24792766571045,1.0,0.0,25.0,0.0,0.0,0.0,14.2507123947144,1.0,0.0,19.0,9.07891750335693,86.0,3.98644590377808,0.0,0.0,0.0,8.0,7.5752387046814,0.295597225427628,0.0,1.0,0.0,0.0,0.0,0.0,5.72019958496094,0.0,0.0,0.0,0.0,0.652513325214386,4.05061149597168,0.910252571105957,0.0,3.19717860221863,1.15270662307739,0.818179786205292,287.06099319458,66.5599975585938,1.93070554733276,-0.349701702594757,1.29520225524902,0.0,0.0,1.21269464492798,0.0,5.0,5.0,0.0,0.0,2.0,2.0,105.05290222168,0.0,141.804153442383,0.0,1027.06005859375,0.0,1100.47216796875,0.0,0.0,73.7397003173828,0.0,0.38536873459816,1.0,6.0,317.0,0.0277777779847383,-0.685645520687103,0.0,0.0320644564926624,-0.0740018412470818,0.0,2.0,1.0,22.795726776123,0.0,0.5,0.0,0.0,0.0,0.483353853225708,0.0,0.0,513.470153808594,0.0,1.22479999065399,0.0,-0.1265,1.0,804.0,0.0,4.0,235.139953613281,0.0,418.359436035156,0.0,17.0526313781738,11.0,17.2987613677979,0.142857149243355,9.03125,1.10649311542511,4.0,0.0,2.0,17.0526315789474,5.87755107879639,0.0,3.0,9.03125,0.0,0.319035589694977,0.0,12.0700979232788,5.87755102040816,0.0,2.10257887840271,0.0,43.046272277832,0.0,0.0,0.169844761490822,1.0,7.09253787994385,1.0,36.6944198608398,0.524708032608032,0.0,1.0,4.93624353408813,0.184056773781776,24.2323989868164,2.64426851272583,0.421052631578947,3.12122869491577,0.0,30.3392391204834,2.52585816383362,0.0,0.0,2.16621041297913,0.0,32.1542167663574,1175.71276855469,19.0,2.76043796539307,1.44670987129211,31.9696884155273,3.69580769538879,0.0,1289.5498046875,0.0,8.0,1.03798806667328,0.0722501277923584,0.788060188293457,1617.03442382812,37.0,0.0,0.0,0.385311663150787,0.30776983499527,1647.79052734375,0.155233219265938,2.23000001907349,0.0,0.0,42.0871810913086,1444.73779296875,4.0,0.0,0.0,0.830155253410339,6.0,0.0,0.0,0.423909604549408,0.614631235599518,71.01,0.0833333358168602,0.0,-0.160487040877342,0.0,19.0,0.0,0.0,0.0,1.09354782104492,-0.164350301027298,0.0,0.107038088142872,0.454545468091965,0.148728415369987,1.50013506412506,0.045217152684927,0.00216780556365848,0.0,0.0,10.6843357086182,0.0,0.0,86.0,238.359451293945,0.0,1.0,0.0,0.833333313465118,-424.087554931641,0.0,0.0,0.0,2.0,0.0,11.577112197876,-45.7718467712402,10.3184604644775,34.9698524475098,19.0,10.9631490707397,0.0,85.7792739868164,0.73228132724762,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.10146331787109,380.163604736328,7.0,11.9962062835693,0.0,78.3026,676.384582519531,0.0,2.0,1.0,1.66057527065277,3.0,0.0,0.474745899438858,27.9678516387939,0.0,0.0,0.0,0.0587843731045723,0.185648679733276,0.0,0.0,81.6709976196289,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,112.554313659668,0.0,0.0,29.753978729248,7.65399980545044,-233.370101928711,11.0,-15.592399597168,0.200000002980232,5.80735492706299,0.0,0.0,38.0,0.0,0.0,0.0,20.777811050415,2.0,0.544508993625641,28.0,13.5656108856201,124.0,0.513401627540588,0.0,2.0,8.30852031707764,16.0,10.5544385910034,0.295188248157501,0.0,0.0,0.0,0.0,3.53208184242249,4.0,8.48372745513916,0.0,0.0,0.0,0.0,0.549456655979156,6.11735105514526,1.36898148059845,0.0,4.73459577560425,1.51242673397064,0.946303427219391,352.259990692139,52.5999984741211,2.94688487052917,-0.312484472990036,1.42923772335052,0.0,0.0,1.70861983299255,0.0,4.0,10.0,0.0,0.0,0.0,8.0,56.3746757507324,0.0,516.957702636719,0.0,3600.0400390625,0.0,1656.18005371094,0.0,0.0,41.4524230957031,0.0,0.176405936479568,0.0,6.0,690.0,0.0277777779847383,-0.365760058164597,0.0,0.0277777779847383,-0.0244379080832005,0.0,2.0,2.0,47.289867401123,0.0,0.200000002980232,0.0,0.0,0.0,0.434010058641434,1.26491105556488,0.0,742.400329589844,0.0,-0.770600020885468,0.0,6.43300000000001,2.0,2388.0,0.0,6.0,525.487182617188,0.0,1089.54516601562,0.0,26.0357151031494,17.0,17.5187587738037,0.0,15.7889270782471,1.15181839466095,4.0,0.0,4.0,26.0357142857143,10.053539276123,0.0,4.0,15.7889273356401,0.0,0.248005643486977,0.0,18.1681632995605,10.0535395597858,0.0,5.00828838348389,0.0,70.7861328125,0.0,0.0,0.0705764144659042,0.0,10.9991140365601,2.0,31.0978755950928,0.33144548535347,12.0,0.0,7.57551145553589,0.185662925243378,29.9925518035889,5.52421092987061,0.571428571428571,5.35370397567749,0.0,37.5414886474609,2.93108129501343,0.0,0.0,3.17791032791138,0.0,42.6492881774902,1593.48608398438,28.0,4.20715475082397,2.07339024543762,43.9776573181152,5.50676584243774,2.0,1729.32397460938,0.0,16.0,1.59775233268738,0.0536987781524658,1.06930863857269,2116.28857421875,66.0,0.0,0.0,0.457961708307266,0.320478707551956,2239.41625976562,0.141805157065392,3.66000008583069,0.0,0.0,170.010711669922,2128.32373046875,4.0,0.0,0.0,0.929423570632935,6.0,0.0,0.0,0.544975399971008,0.823594093322754,52.6,0.0833333358168602,0.0,-0.3643958568573,0.0,28.0,0.0,0.0,2.0,1.70763981342316,0.196051120758057,0.0,0.0962250456213951,0.470588237047195,-0.035453774034977,0.59382438659668,0.027457082644105,-0.322182655334473,0.0,0.0,22.6320171356201,0.0,0.0,124.0,140.908645629883,0.0,2.0,0.0,0.888888895511627,-292.159973144531,0.0,0.0,0.0,0.0,0.0,16.3074645996094,-19.5203895568848,9.83025169372559,15.9979391098022,28.0,19.6782150268555,0.0,399.522155761719,0.133787423372269,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.07698106765747,657.866333007812,12.0,11.8900003433228,0.0,113.619,1364.02001953125,0.0,0.0,0.0,1.31491219997406,7.0,0.0,0.635919213294983,21.9320316314697,0.0,0.0,0.0,0.0448895953595638,0.150228843092918,0.0,0.0,106.09700012207,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,19.0161647796631,0.0,0.0,3.14097738265991,0.757000029087067,-8.00361061096191,0.0,-3.34959769248962,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,3.5355339050293,0.0,0.0,5.0,2.5,20.0,23.5781898498535,0.0,0.0,0.0,0.0,1.76776695251465,0.0796170309185982,0.0,0.0,0.0,0.0,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.58813202381134,0.883883476257324,0.0,0.0,0.0,0.0,0.343233495950699,64.0429983139038,13.1400003433228,0.0,-0.376168370246887,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,1.0,0.0,1.0,28.1086387634277,0.0,138.022537231445,0.0,101.01000213623,0.0,116.11385345459,0.0,0.0680413842201233,23.2485275268555,0.0,0.249850869178772,0.0,0.0,20.0,0.0,-0.105158373713493,0.0,0.0,-0.0440099202096462,0.0,0.0,0.0,8.47524166107178,0.0,0.0,0.0,0.0,0.0,0.363595217466354,0.0,0.0,247.771881103516,0.0,-0.483700007200241,0.0,1.2796,1.0,15.0,0.0,1.0,57.0938949584961,0.0,24.0299396514893,0.0,3.20000004768372,2.0,3.06421804428101,0.0,1.44000005722046,0.0,0.0,0.0,0.0,3.2,0.639999985694885,0.0,1.0,1.44,0.0,0.0,0.0,2.97716236114502,0.64,0.0,0.0,0.0,11.8427581787109,0.0,0.0,0.101887002587318,0.0,1.76595902442932,0.0,5.77446889877319,0.738163769245148,0.0,0.0,1.03125095367432,0.384772956371307,5.66418409347534,1.20856308937073,0.0,0.594819009304047,0.0,5.66418409347534,0.0,0.0,0.0,0.340206921100616,0.0,0.0,156.441818237305,5.0,0.0,0.0,0.0,0.0,0.0,156.167953491211,0.0,0.0,0.287401109933853,0.091500535607338,0.0,155.737380981445,11.0,0.0,0.0,0.0,0.142794892191887,0.0,0.210752800107002,1.78999996185303,0.0,0.0,2.80822324752808,0.0,1.0,0.0,0.0,0.898113012313843,0.0,0.176776692271233,0.0,0.147537589073181,0.750149130821228,13.14,0.0,0.0,-0.0772636160254478,0.0,5.0,0.0,2.0,1.0,0.315726190805435,0.0034948168322444,0.0,0.0,0.0,0.0,0.233965694904327,0.0402603559195995,0.0,0.0,0.0,1.64501309394836,0.0,0.0,20.0,68.9289855957031,0.0,0.0,0.0,0.0,-29.0111484527588,0.0,0.0,0.0,0.0,0.0,4.24264049530029,-12.1414794921875,5.96626329421997,15.9974174499512,5.0,0.0,0.0,6.52058362960815,6.21948623657227,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,5.1578631401062,206.951538085938,3.0,11.9969358444214,0.0,18.708,87.1027069091797,0.0,0.0,0.0,1.68989098072052,0.0,0.0,0.0,11.107048034668,0.0,0.0,0.0,0.0,0.838823616504669,0.0,0.0,18.8031997680664,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,144.19059753418,0.0,0.0,13.6580944061279,5.95599985122681,-107.756484985352,0.0,-6.48144578933716,0.0,5.32192802429199,0.0,0.0,40.0,0.0,0.0,0.0,13.1040830612183,8.0,0.0,20.0,9.91581630706787,120.0,1.12740218639374,0.0,0.0,0.0,0.0,9.12849235534668,0.148047715425491,0.0,0.0,0.0,0.0,0.0,0.0,8.62400817871094,0.0,0.0,0.0,0.0,0.514210760593414,8.1390266418457,1.51496601104736,0.0,7.58610868453979,2.47072172164917,0.859646201133728,240.219993591309,0.0,5.71068239212036,-0.152164399623871,3.4527952671051,0.0,0.0,4.73219299316406,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.9487609863281,0.0,916.0,0.0,409.223266601562,0.0,0.0,29.5230960845947,0.0,0.480871766805649,0.0,24.0,318.0,0.111542902886868,-0.359364986419678,0.0,0.208587795495987,-0.0216154493391514,0.0,0.0,0.0,13.118483543396,0.0,0.0,0.0,0.0,0.0,0.43348902463913,0.0,0.0,547.587890625,0.0,3.11319994926453,0.0,5.7372,0.0,680.0,0.0,0.0,155.661880493164,0.0,116.329208374023,0.0,12.534722328186,9.0,9.68504333496094,0.0,4.75,1.16105437278748,12.0,0.0,0.0,12.5347222222222,1.82082641124725,0.0,0.0,4.75,0.0,0.372661560773849,0.0,10.9282035827637,1.82082644628099,0.0,13.0823335647583,0.0,43.2015151977539,0.0,0.0,0.0,0.0,6.97008466720581,0.0,20.0,0.511210978031158,0.0,0.0,5.45373868942261,0.278654187917709,24.0,3.80588531494141,0.0,4.37090396881104,0.0,36.0,3.45332527160645,0.0,0.0,3.48949384689331,0.0,40.0,1749.96716308594,24.0,6.6857852935791,2.74007701873779,35.0,11.0974588394165,1.0,2190.57788085938,0.0,0.0,3.38661266141571e-07,2.47956446486342e-08,1.73870468139648,3363.40087890625,32.0,0.0,0.0,1.209477186203,0.291009336709976,3642.68139648438,0.0842571407556534,3.66000008583069,0.0,0.0,37.4963798522949,2989.47094726562,0.0,0.0,0.0,1.0,20.0,0.0,0.0,0.0,0.519128203392029,0.0,0.307846754789352,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.38795480132103,0.0,0.0,0.675262272357941,0.444444447755814,0.0,9.69201469421387,0.0322993583977222,0.0,0.0,0.0,9.85220813751221,0.0,0.0,120.0,263.319549560547,0.0,0.0,0.0,0.800000011920929,-196.783920288086,0.0,0.0,0.0,0.0,0.0,17.6548461914062,-11.8363580703735,11.6682014465332,12.1502704620361,24.0,31.8787746429443,0.0,51.1544876098633,1.52656733989716,0.0,1.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,7.21006488800049,284.268310546875,20.0,11.8500003814697,0.0,87.652,212.439346313477,0.0,0.0,0.0,1.45891082286835,0.0,0.0,0.602670907974243,17.6867370605469,0.0,0.0,0.0,0.141056790947914,0.0818469971418381,0.0,0.0,93.4252014160156,0.0,0.0,0.0,8.0,0.0,0.0,8.0,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,18.7512359619141,0.0,0.0,3.77704095840454,-0.0410000011324883,-7.69716024398804,0.0,-2.37163615226746,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,6.0,3.0,24.0,17.5788917541504,0.0,0.0,0.0,0.0,2.12132024765015,0.145878687500954,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.570150315761566,1.06066012382507,0.0,0.0,0.75,0.0,0.445632696151733,74.0619983673096,12.8900003433228,0.0,-0.264029264450073,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,27.3318557739258,0.0,98.9690704345703,0.0,91.0100021362305,0.0,102.360336303711,0.0,0.0,20.5485038757324,0.0,0.301555812358856,0.0,6.0,36.0,0.0286887660622597,-0.123785085976124,0.0,0.0,-0.0381404533982277,0.0,0.0,0.0,6.78603506088257,0.0,0.0,0.0,0.0,0.0,0.396527409553528,0.0,0.0,222.030624389648,0.0,-0.281399995088577,0.0,1.0816,2.0,27.0,0.0,0.0,43.4304084777832,0.0,17.8276672363281,0.0,4.16666650772095,3.0,2.75238943099976,0.0,2.22222232818604,0.0,5.0,0.0,1.0,4.16666666666667,1.33333337306976,0.0,1.0,2.22222222222222,0.0,0.0,0.0,3.33396482467651,1.33333333333333,0.0,0.0,0.0,13.2339649200439,0.0,0.0,0.109606929123402,0.0,1.84973108768463,0.0,6.35998821258545,0.588813722133636,0.0,0.0,1.02456390857697,0.43276908993721,6.33237028121948,1.63458657264709,0.0,0.566487431526184,0.0,6.33237028121948,0.0,0.0,0.0,0.312602013349533,0.0,3.16618514060974,211.321029663086,6.0,0.0,0.172132596373558,0.0,0.0,0.0,211.235198974609,0.0,0.0,2.3196640164258e-09,6.14148509825441e-10,0.0,211.081634521484,11.0,0.0,0.0,0.0,0.175423175096512,105.502426147461,0.203332528471947,1.89999997615814,0.0,0.0,3.5020272731781,0.0,1.0,0.0,0.0,0.890393078327179,6.0,0.0,0.0,0.0791397169232368,0.698444187641144,12.89,0.125,0.0,-0.0437007546424866,0.0,6.0,0.0,0.0,0.0,0.286703050136566,0.000813454913441092,0.0,0.0,0.0,0.00331744039431214,0.079185962677002,0.0442636981606483,0.0,0.0,0.0,2.14245438575745,0.0,0.0,24.0,75.1967010498047,0.0,0.0,0.0,0.0,-30.8673553466797,0.0,0.0,0.0,0.0,0.0,6.08364343643188,-9.51079845428467,6.16526651382446,14.0030765533447,6.0,0.0,0.0,7.27906847000122,5.73062038421631,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,5.71635961532593,174.165771484375,6.0,11.8500003814697,0.0,24.237,71.4929809570312,0.0,0.0,0.0,1.55549144744873,0.0,0.0,0.0,11.0377054214478,0.0,0.0,0.0,0.0,0.643164932727814,0.0,0.0,27.3862991333008,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,26.2622547149658,0.0,0.0,7.32193899154663,1.10800004005432,-16.2728805541992,0.0,-2.85425996780396,0.0,4.16992521286011,1.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,2.0,0.200000002980232,9.0,4.19837713241577,42.0,8.94946479797363,0.0,0.0,2.44948983192444,0.0,3.87279200553894,0.139932289719582,0.0,0.0,0.0,0.0,2.80396580696106,2.0,2.86036610603333,0.0,0.0,0.0,0.0,0.564655601978302,1.81676292419434,0.602670907974243,0.0,1.33160018920898,0.524786233901978,0.518728017807007,110.094997406006,26.0200004577637,0.504473328590393,-0.302245378494263,0.638621687889099,0.0,0.0,0.0680413842201233,0.0,4.0,0.0,0.0,0.0,0.0,0.0,18.3488655090332,0.0,189.092071533203,0.0,328.010009765625,0.0,212.201141357422,0.0,0.0,22.5366821289062,0.0,0.223924398422241,0.0,6.0,67.0,0.0240562614053488,-0.138750270009041,0.0,0.0620014108717442,-0.0243367701768875,0.0,3.0,0.0,11.3652772903442,0.0,0.0,0.0,0.0,0.0,0.213093265891075,0.0,0.0,324.115417480469,0.0,1.09949994087219,0.0,1.8856,0.0,84.0,0.0,2.0,91.0195388793945,0.0,56.3984336853027,0.0,7.11111116409302,5.0,4.8637490272522,0.0,2.72222232818604,0.760079681873322,3.0,0.0,1.0,7.11111111111111,1.70414197444916,0.0,1.0,2.72222222222222,0.0,0.16666667163372,0.0,5.80940103530884,1.70414201183432,0.0,1.65096366405487,0.0,22.5147228240967,0.0,0.0,0.0535789132118225,1.0,3.02670907974243,0.0,9.35998821258545,0.458141148090363,0.0,0.0,2.36004233360291,0.291220605373383,9.16618537902832,2.13229942321777,0.0,1.43473982810974,0.0,12.3323707580566,1.47827804088593,0.0,0.0,0.759900152683258,0.0,10.498556137085,475.755249023438,9.0,1.55802857875824,0.524786233901978,4.33237028121948,2.07593297958374,0.0,513.632202148438,0.0,0.0,0.16421914100647,0.0224283691495657,0.148059085011482,646.986633300781,20.0,0.0,0.0,0.0138888889923692,0.26476326584816,496.295166015625,0.200294524431229,2.23000001907349,0.0,0.0,11.8911361694336,175.91911315918,1.0,0.0,0.0,0.946421086788177,6.0,0.0,0.0,0.0171017944812775,0.776075601577759,26.02,0.0680413842201233,0.0,-0.00756432581692934,0.0,9.0,0.0,0.0,0.0,0.480879694223404,0.000468422949779779,0.0,0.20412415266037,0.400000005960464,0.00116423820145428,1.20890021324158,0.0414706207811832,-0.0036170668900013,0.0,0.0,5.02542018890381,0.0,0.0,42.0,76.6861114501953,0.0,0.0,0.0,0.666666686534882,-47.5170135498047,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-8.33447456359863,8.31507873535156,14.0030784606934,9.0,5.85380077362061,0.0,20.9727973937988,4.26698112487793,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.87873315811157,265.778167724609,7.0,11.8500003814697,0.0,40.3284,164.684127807617,0.0,1.0,0.0,1.2358900308609,0.0,0.0,0.394337564706802,14.2022075653076,0.0,0.0,0.0,0.0481125228106976,0.487739443778992,0.0,0.0,43.0695991516113,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.0,122.147109985352,0.0,0.0,15.8752384185791,3.43700003623962,-175.126373291016,9.0,-12.7722368240356,0.0,5.39231729507446,0.0,0.0,26.0,0.0,0.0,0.0,14.9160032272339,1.0,0.0,21.0,10.2920246124268,98.0,1.31135702133179,0.0,0.0,2.95595955848694,8.0,8.34716320037842,0.0910941958427429,0.0,0.0,0.0,0.0,1.19055080413818,1.0,6.58003330230713,0.0,0.0,0.0,0.0,0.477101534605026,5.06657266616821,1.02442514896393,0.0,4.03001117706299,1.22328150272369,0.637986958026886,281.656992912292,12.4700002670288,2.12191319465637,-0.343921095132828,1.46049082279205,0.0,0.0,1.40283596515656,0.0,11.0,4.0,0.0,0.0,1.0,1.0,8.26592254638672,0.0,195.95539855957,0.0,1516.03002929688,0.0,862.901672363281,0.0,0.0,42.5966873168945,0.0,0.337207525968552,1.0,12.0,406.0,0.0641500279307365,-0.483465671539307,0.0,0.0357750318944454,-0.0352598987519741,0.0,2.0,1.0,28.3665542602539,0.0,0.0,0.0,0.0,0.0,0.356361329555511,0.0,0.0,593.590576171875,0.0,2.8150999546051,0.0,2.7778,0.0,1046.0,0.0,5.0,240.084136962891,0.0,344.216613769531,0.0,17.3553714752197,12.0,12.8648548126221,0.0,9.90397834777832,0.810617208480835,10.0,0.0,1.0,17.3553719008264,6.328125,0.0,1.0,9.9039780521262,0.0,0.117851130664349,0.0,13.1686353683472,6.328125,0.0,0.793700516223907,0.0,50.4314460754395,0.0,0.0,0.0137340426445007,1.0,7.84575653076172,0.0,29.8472099304199,0.448293387889862,0.0,1.0,5.4960994720459,0.198591083288193,25.1144771575928,3.15268087387085,0.363636363636364,3.62700366973877,0.0,30.6127548217773,1.83813297748566,0.0,0.0,2.43783378601074,0.0,30.3243846893311,1308.46594238281,22.0,2.53463435173035,1.68254327774048,28.3983058929443,3.28742074966431,0.0,1435.625,0.0,8.0,2.25917530059814,0.142308115959167,0.754867374897003,1773.15185546875,43.0,0.0,0.0,0.424824833869934,0.24432560801506,1732.89318847656,0.0527256280183792,3.10999989509583,0.0,0.0,63.748779296875,1542.24584960938,1.0,0.0,0.0,0.986265957355499,12.0,0.0,0.0,0.291793048381805,0.662792444229126,13.67,0.20412415266037,1.0,-0.149667173624039,0.0,22.0,0.0,0.0,1.0,0.950267612934113,-0.101993225514889,0.0,0.144337564706802,0.5,0.203186631202698,7.92478799819946,0.0355155877768993,-0.0878813937306404,0.0,0.0,10.4633827209473,0.0,0.0,98.0,202.950546264648,0.0,0.0,0.0,1.0,-290.976959228516,0.0,0.0,0.0,1.0,0.0,19.996166229248,-21.221399307251,10.4890012741089,34.9688529968262,22.0,11.8647785186768,0.0,154.149017333984,0.296808838844299,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.62158155441284,398.905944824219,7.0,11.8500003814697,0.0,90.2287,571.924743652344,0.0,0.0,0.0,1.28175628185272,3.0,0.0,0.497566133737564,21.3752861022949,0.0,0.0,0.0,0.0912870913743973,0.239826425909996,0.0,0.0,98.2973022460938,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,0.0,134.653121948242,0.0,0.0,15.5805311203003,3.28200006484985,-237.171371459961,4.0,-27.1285972595215,0.0,5.85798120498657,0.0,0.0,67.0,0.0,0.0,0.0,20.9303569793701,1.0,1.01290941238403,29.0,13.5590391159058,178.0,0.0,0.0,6.0,5.95322942733765,3.0,14.1850090026855,0.259187608957291,0.0,0.0,0.0,0.0,8.54514408111572,4.0,12.4316234588623,0.0,0.0,0.0,3.73503279685974,0.536942005157471,11.31077003479,6.72138071060181,0.0,9.2979154586792,11.7351980209351,0.802102744579315,387.712989807129,60.439998626709,7.01617193222046,-0.377861171960831,16.5510921478271,0.0,0.0,5.29202651977539,3.0,5.0,5.0,1.10520946979523,0.0,1.0,5.0,120.800498962402,0.235702261328697,221.625839233398,0.0,3032.05004882812,0.235702261328697,1129.83508300781,0.0,0.131094351410866,60.2414093017578,0.0,0.327248752117157,0.0,0.0,583.0,0.692025065422058,-0.576399803161621,0.0,1.61046206951141,-0.0659308880567551,0.0,0.0,5.0,36.9130020141602,0.0,0.34456667304039,0.0,0.0,0.0,0.535044133663177,0.766309440135956,0.0,520.658935546875,0.0,1.27230000495911,0.0,4.6076,1.0,1908.0,0.0,4.0,276.817108154297,0.0,487.572021484375,0.0,20.8778686523438,12.0,11.5138244628906,0.0,6.50892877578735,3.60888528823853,0.0,0.0,4.0,20.8778696051423,2.5592212677002,0.270455896854401,4.0,6.50892857142857,0.0,1.89138031005859,0.0,18.3438720703125,2.44421487603306,0.488211423158646,12.9276208877563,0.0,66.9649963378906,0.0,9.97608375549316,0.188321322202682,0.0,11.2817268371582,5.0,39.8106307983398,0.54226553440094,9.0,0.0,10.8755655288696,0.166933432221413,36.6121978759766,2.60091161727905,0.0909090909090909,9.59222602844238,0.0,60.6667709350586,9.49624252319336,0.0,0.0,8.29401969909668,0.0,77.2826919555664,2815.54077148438,33.0,17.2373962402344,6.28064918518066,77.7437896728516,26.6654853820801,0.0,3640.38134765625,0.0,3.0,2.06489419937134,0.132530406117439,4.83944416046143,5842.42822265625,58.0,0.0,0.0,3.42200231552124,0.275402128696442,6851.65673828125,0.147010937333107,3.54999995231628,0.0,0.235702261328697,56.2965965270996,5960.90869140625,4.0,0.253933906555176,0.0,0.811678647994995,0.0,0.140210166573524,0.0,0.539937973022461,0.672751247882843,60.44,0.877354860305786,0.0,-0.214192807674408,0.0,33.0,0.0,2.0,1.0,1.18495082855225,-0.0642691105604172,0.0,2.28262734413147,0.5,0.102373585104942,1.61874723434448,0.0279821548610926,-0.143757075071335,0.0,0.0,10.9147253036499,0.0,0.0,178.0,209.916809082031,0.0,3.0,0.0,1.0,-369.737121582031,0.0,0.0,0.0,1.0,0.0,5.746901512146,-42.2919921875,13.5527124404907,34.9688529968262,33.0,21.3274383544922,0.0,130.495834350586,0.38835683465004,0.0,1.0,0.0,7.43776512145996,0.0,0.0,0.0,0.0,0.0,4.42728090286255,431.542663574219,6.0,11.9883785247803,0.0,108.953,760.097961425781,0.0,0.0,0.0,1.61425173282623,2.0,0.0,2.52151727676392,17.9494190216064,0.0,0.0,0.221479803323746,1.21141815185547,0.170813784003258,0.0,2.0,111.438301086426,0.295956462621689,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,19.6743583679199,0.0,0.0,7.6198844909668,1.07099997997284,-17.8763961791992,9.0,-4.82118272781372,0.0,4.16992521286011,0.0,0.0,6.0,0.0,0.0,0.0,7.49156379699707,0.0,1.89736664295197,9.0,3.91650223731995,38.0,12.6529970169067,0.0,1.0,1.47557592391968,3.0,4.49318218231201,0.132441684603691,0.0,0.0,0.0,0.0,1.41421353816986,4.0,1.47168779373169,0.0,0.0,0.0,2.82842707633972,0.571502685546875,0.721687853336334,0.507548272609711,0.0,0.866025388240814,0.431605368852615,0.716614246368408,116.074996948242,29.4599990844727,0.0,-0.390487909317017,0.556940138339996,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,51.6828498840332,0.0,257.901123046875,0.0,504.019989013672,0.0,332.139312744141,0.0,0.0,26.1482906341553,0.0,0.147237598896027,0.0,0.0,65.0,0.0,-0.133782133460045,0.0,0.0,-0.0360804349184036,0.0,0.0,1.0,19.4073123931885,0.0,0.0,0.0,0.0,0.0,0.402612060308456,0.333333343267441,0.0,313.862213134766,0.0,0.431699991226196,0.0,1.1823,0.0,98.0,0.0,5.0,113.948837280273,0.0,103.535499572754,0.0,9.0,5.0,4.73719549179077,0.0,3.23966932296753,1.96890842914581,0.0,0.0,2.0,9.0,8.0,0.353553384542465,2.0,3.2396694214876,0.0,0.0,0.0,6.6399188041687,8.0,0.0,0.0,0.0,24.5926876068115,0.0,0.333333343267441,0.141385704278946,1.0,3.23659682273865,0.0,10.5489377975464,0.442380636930466,0.0,1.0,3.27239799499512,0.169790476560593,8.99627590179443,1.29378378391266,0.375,0.757548272609711,0.0,12.9925518035889,1.03867518901825,0.0,0.0,0.370601147413254,0.0,7.10656118392944,354.895294189453,8.0,0.827350258827209,0.361803412437439,5.33209180831909,1.44337570667267,0.0,354.005828857422,0.0,3.0,1.06428241729736,0.139671742916107,0.0,418.068145751953,25.0,0.0,0.0,0.0,0.267903327941895,240.808975219727,0.23135744035244,2.00999999046326,0.0,0.0,13.7846670150757,195.77961730957,2.0,0.0,1.0,0.858614265918732,0.0,0.0,0.0,0.252092689275742,0.852762401103973,29.46,0.0,0.0,-0.0883537828922272,0.0,8.0,0.0,0.0,1.0,0.774831771850586,-0.118175946176052,0.0,0.0,0.400000005960464,0.0974648296833038,0.186364889144897,0.0354518964886665,-0.000637492572423071,0.0,0.0,5.26181793212891,0.0,0.0,38.0,53.8219795227051,0.0,0.0,0.0,0.666666686534882,-48.9033966064453,0.0,0.0,0.0,0.0,0.0,0.0,-13.1890249252319,8.01995182037354,15.9959182739258,8.0,1.0,0.0,28.6498203277588,4.59093618392944,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,4.46358871459961,311.723083496094,0.0,11.8900003433228,0.0,37.3858,283.235931396484,0.0,1.0,1.0,1.41649544239044,3.0,0.0,1.29494667053223,12.9592657089233,0.0,0.0,0.20412415266037,0.0,0.429684996604919,0.0,0.0,37.693000793457,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,36.8401985168457,0.0,0.0,2.26427626609802,0.570999979972839,-17.1957836151123,4.0,-8.22898197174072,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,34.6858215332031,0.0,0.0,0.0,1.0,1.0,0.143939793109894,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.637585461139679,0.0,0.0,0.0,0.0,0.0,0.608465433120728,75.4739980697632,17.0699996948242,0.0,-0.300961822271347,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,53.796573638916,0.0,39.0323829650879,0.0,24.0200004577637,0.0,136.136383056641,0.0,0.0,44.69873046875,0.0,0.433085411787033,0.0,0.0,14.0,0.0,-0.202149912714958,0.0,0.0,-0.0967381373047829,0.0,0.0,0.0,4.65762090682983,0.0,0.0,0.0,0.0,0.0,0.288285613059998,0.0,0.0,237.861633300781,0.0,0.350100010633469,0.0,0.4241,1.0,10.0,0.0,1.0,48.2243118286133,0.0,22.5095100402832,0.0,4.0,3.0,4.80776929855347,0.0,3.0,0.0,0.0,0.0,1.0,4.0,4.0,0.0,1.0,3.0,0.0,0.0,0.0,2.82659864425659,4.0,0.0,0.0,0.0,8.50237941741943,0.0,0.0,0.184450745582581,0.0,1.44573426246643,0.0,12.4872226715088,0.610866189002991,0.0,0.0,0.629576742649078,0.312803119421005,5.28382921218872,0.708272695541382,0.333333333333333,0.188982233405113,0.0,4.28382921218872,0.0,0.0,0.0,0.0,0.0,3.93198561668396,92.2391052246094,3.0,0.0,0.0,0.0,0.0,0.0,73.0770034790039,0.0,1.0,0.228294089436531,0.100824311375618,0.0,42.6243476867676,7.0,0.0,0.0,0.0,0.189779415726662,15.6424789428711,0.300661385059357,1.46000003814697,0.0,0.0,1.40518295764923,0.0,1.0,0.0,0.0,0.815549254417419,0.0,0.0,0.0,0.201686650514603,0.566914618015289,17.07,0.0,0.0,-0.0500885471701622,0.0,3.0,0.0,1.0,0.0,0.264616936445236,-0.0941426753997803,0.0,0.0,0.333333343267441,0.0433878935873508,0.122570008039474,0.0565190985798836,0.0,0.0,0.0,1.32770943641663,0.0,0.0,10.0,126.312911987305,0.0,1.0,0.0,0.5,-58.9586791992188,0.0,0.0,0.0,1.0,0.0,1.0,-28.2144718170166,5.98385858535767,34.9693794250488,3.0,0.0,0.0,3.88414239883423,14.9300680160522,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.33474826812744,165.345291137695,2.0,11.998706817627,0.0,16.784,77.1777038574219,0.0,0.0,0.0,1.53673720359802,2.0,0.0,0.0,16.4842586517334,0.0,0.0,0.0,0.0,0.644758880138397,0.0,0.0,16.4715003967285,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,101.334762573242,0.0,0.0,3.2902295589447,3.22900009155273,-62.2743682861328,7.0,-12.4742851257324,0.0,3.80735492706299,0.0,0.0,6.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,7.0,2.94337558746338,30.0,15.020359992981,0.0,0.0,0.0,1.0,3.52072596549988,0.334519654512405,0.0,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.790293872356415,0.0,3.78763914108276,0.0,0.0,0.954395353794098,0.597106635570526,201.286994934082,0.0,0.0,-0.139938309788704,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.0,0.0,14.4978284835815,0.0,-259.862030029297,0.0,7.05000019073486,0.0,208.103439331055,0.0,0.0,42.2141418457031,0.0,0.883693516254425,0.0,0.0,29.0,0.0,-0.543065905570984,0.0,0.0,-0.108782470226288,0.0,0.0,1.0,3.19320702552795,0.0,0.0,0.0,0.0,0.0,0.352496117353439,0.0,0.0,324.134490966797,0.0,2.88779997825623,0.0,3.1603,0.0,42.0,0.0,2.0,13.3370780944824,0.0,8.19618129730225,0.0,7.0,3.0,1.82078647613525,0.0,1.85185182094574,1.65470051765442,0.0,0.0,0.0,7.0,2.66666674613953,0.288675129413605,0.0,1.85185185185185,0.0,0.866025388240814,0.0,6.74681758880615,2.66666666666667,0.288675129413605,0.0,0.0,15.0867929458618,0.0,1.0,0.042812891304493,0.0,3.29882264137268,0.0,45.5637664794922,0.499998867511749,0.0,0.0,4.30751323699951,0.30801385641098,15.7586870193481,1.01343631744385,0.166666666666667,2.22692251205444,0.0,49.6097030639648,2.5980761051178,0.0,0.0,0.0,0.0,52.2765197753906,522.301208496094,6.0,0.577350258827209,0.0,0.0,0.0,0.0,541.497863769531,0.0,1.0,0.789725363254547,0.240021347999573,0.0,628.735656738281,8.0,0.0,0.0,0.0,0.0889736041426659,319.885223388672,0.500237584114075,1.12999999523163,0.0,0.0,3.48176002502441,0.0,0.0,0.0,0.0,0.957187116146088,0.0,0.0,0.0,0.249357908964157,0.116306483745575,0.0,0.0,0.0,-0.0902454033493996,0.0,6.0,0.0,0.0,0.0,0.0714751034975052,-0.121731474995613,0.0,0.0,0.333333343267441,0.0872979238629341,8.33938884735107,0.0158782359212637,0.0,0.0,0.0,1.48706793785095,0.0,0.0,30.0,299.247161865234,0.0,0.0,0.0,0.5,-183.899658203125,0.0,0.0,0.0,5.0,0.0,0.0,-36.8372573852539,11.6964206695557,34.9729766845703,6.0,0.0,0.0,7.96214389801025,0.283172369003296,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.06024980545044,39.3851318359375,0.0,11.998706817627,0.0,35.784,24.2037792205811,0.0,0.0,0.0,1.64278888702393,2.0,0.0,2.21354651451111,5.3768835067749,0.0,0.0,0.420848786830902,1.43159306049347,0.225695297122002,0.0,0.0,36.3208999633789,0.541091322898865,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.0,183.069549560547,0.0,0.0,17.8406085968018,0.679000020027161,-427.935302734375,8.0,-32.7729759216309,0.0,5.58496236801147,0.0,0.0,33.0,0.0,0.0,0.0,17.5267333984375,2.0,0.333333343267441,24.0,11.4904022216797,116.0,5.94493103027344,0.0,0.0,2.4551637172699,6.0,10.1321659088135,0.145626917481422,1.59817707538605,0.0,0.0,0.0,3.82938742637634,2.0,7.76786422729492,0.0,0.0,0.0,0.0,0.412867307662964,5.99651432037354,1.62367284297943,0.0,4.55765247344971,2.15419459342957,0.672004699707031,347.721994400024,114.540000915527,2.96308016777039,-0.393923997879028,2.43075942993164,0.0,0.0,2.03636264801025,0.0,4.0,4.0,0.0,1.0,1.0,1.0,112.893730163574,0.0,192.992385864258,0.0,1752.07995605469,0.0,1657.87976074219,0.0,0.0,76.234619140625,0.0,0.363943547010422,0.0,6.0,531.0,0.0535190440714359,-0.850738346576691,2.0,0.141539007425308,-0.0651529058814049,0.0,3.0,2.0,31.8037605285645,0.0,0.200000002980232,0.0,0.0,0.0,0.372201681137085,0.0,0.0,596.342712402344,0.0,2.01740002632141,0.0,2.9532,2.0,1525.0,0.0,6.0,319.94677734375,0.0,747.893432617188,0.0,20.3136005401611,14.0,21.2953948974609,0.0,10.222222328186,1.58041763305664,3.0,0.0,6.0,20.3136,6.68244552612305,0.0,6.0,10.2222222222222,0.0,0.232307806611061,0.0,15.3626708984375,6.68244575936884,0.0,6.06963872909546,0.0,54.5802383422852,0.0,0.0,0.15917643904686,3.0,9.23006629943848,2.0,40.8293952941895,0.495176643133163,0.0,3.0,7.09303569793701,0.38298225402832,32.2849731445312,6.83263635635376,0.24,4.89977693557739,0.0,46.3916473388672,3.09129285812378,0.0,0.0,3.43097805976868,0.0,47.460319519043,1750.42810058594,25.0,4.48162126541138,2.27854037284851,48.7376441955566,5.8220682144165,0.0,1975.638671875,0.0,6.0,1.55893349647522,0.0873811915516853,1.42005097866058,2582.20556640625,47.0,0.0,0.0,0.865180850028992,0.14722740650177,2561.267578125,0.0937473028898239,2.33999991416931,0.0,0.0,89.9438858032227,2231.0625,6.0,0.0,2.0,0.840823590755463,6.0,0.0,0.0,0.514551281929016,0.636056423187256,119.16,0.136082768440247,0.0,-0.298069924116135,0.0,25.0,0.0,0.0,0.0,1.48681747913361,0.0763043835759163,0.0,0.348461717367172,0.5,-0.0740996673703194,4.0699028968811,0.042335394769907,-0.0252956040203571,0.0,0.0,9.44903755187988,1.0,0.0,116.0,258.122039794922,0.0,0.0,0.0,1.0,-603.374633789062,0.0,0.0,2.0,1.0,0.0,4.02204656600952,-46.2088165283203,11.7244691848755,34.9688529968262,25.0,11.4985065460205,0.0,208.432113647461,0.781853675842285,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,3.98049855232239,451.114410400391,9.0,11.8900003433228,0.0,97.4773,1054.50512695312,0.0,4.0,2.0,1.28024566173553,2.0,0.0,0.891886651515961,30.0258045196533,0.0,0.0,0.0,0.104443646967411,0.168481737375259,0.0,0.0,100.696998596191,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,38.7468414306641,0.0,0.0,3.82978963851929,-0.397000014781952,-29.3018932342529,5.0,-10.2614965438843,0.0,3.32192802429199,1.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,5.0,2.27005553245544,16.0,23.1652946472168,0.0,0.0,0.0,0.0,1.80209517478943,0.150434866547585,0.0,0.0,0.0,0.0,1.0,1.0,0.816496610641479,0.0,0.0,0.0,0.0,0.554071068763733,0.0,0.0577350258827209,0.0,0.0,0.0,0.570554733276367,68.0349988937378,58.6100006103516,0.0,-0.347354054450989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,110.17162322998,0.0,82.8776092529297,0.0,80.0299987792969,0.0,244.17692565918,0.0,0.0,52.3928146362305,0.0,0.371660023927689,0.0,0.0,19.0,0.0,-0.281064003705978,1.0,0.0,-0.0984283536672592,0.0,0.0,0.0,5.89924192428589,0.0,0.0,0.0,0.0,0.0,0.365899562835693,0.0,0.0,212.711410522461,0.0,-0.667200028896332,0.0,-0.1635,1.0,18.0,0.0,1.0,65.5066146850586,0.0,49.5386924743652,1.0,5.0,3.0,6.65525484085083,0.0,2.25,0.40824830532074,0.0,0.0,3.0,5.0,4.0,0.0,3.0,2.25,0.0,0.0,0.0,2.97177743911743,4.0,0.0,0.0,0.0,10.5227575302124,0.0,0.0,0.341212183237076,2.0,1.20541250705719,1.0,6.49444532394409,0.387522280216217,0.0,1.0,0.676313042640686,0.335970044136047,4.85826539993286,1.28669452667236,0.0,0.186834469437599,0.0,5.21792840957642,0.40824830532074,0.0,0.0,0.0,0.0,2.719651222229,117.556098937988,4.0,0.0,0.0,0.0,0.0,0.0,102.004386901855,0.0,0.0,0.259846270084381,0.0678487047553062,0.0,90.8186492919922,11.0,0.0,0.0,0.0,0.19713594019413,38.1896934509277,0.289791762828827,1.35000002384186,0.0,0.0,3.86548018455505,0.0,3.0,0.0,1.0,0.658787846565247,0.0,0.0,0.0,0.0986404120922089,0.628340005874634,58.61,0.0,0.0,-0.0489691384136677,0.0,4.0,0.0,0.0,0.0,0.475175559520721,0.00138602964580059,0.0,0.0,0.333333343267441,-0.00173709692899138,0.445155829191208,0.0638372600078583,0.0,0.0,0.0,2.28324866294861,0.0,0.0,16.0,120.002708435059,0.0,0.0,0.0,0.5,-90.7507934570312,0.0,0.0,0.0,0.0,0.0,0.0,-31.7808456420898,5.71250486373901,15.9949159622192,4.0,0.0,0.0,8.45865726470947,6.94929361343384,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16948843002319,202.880325317383,4.0,11.9989995956421,0.0,19.9252,153.426116943359,0.0,2.0,1.0,1.30749297142029,2.0,0.0,0.100000001490116,20.6119689941406,0.0,0.0,0.0,0.0,0.45930016040802,0.0,0.0,19.1849002838135,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,27.4581050872803,0.0,0.0,7.22937774658203,1.10800004005432,-17.0083808898926,0.0,-2.89537525177002,0.0,4.16992521286011,1.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,2.0,0.25,9.0,4.19837713241577,42.0,9.11064052581787,0.0,0.0,2.33481526374817,0.0,3.87279200553894,0.106735751032829,0.0,0.0,0.0,0.0,2.94168281555176,2.0,2.86036610603333,0.0,0.0,0.0,0.0,0.582639813423157,1.81676292419434,0.59795218706131,0.0,1.33160018920898,0.590509176254272,0.532199442386627,110.094997406006,26.0200004577637,0.504473328590393,-0.302252292633057,0.621011316776276,0.0,0.0,0.0680413842201233,0.0,4.0,0.0,0.0,0.0,0.0,0.0,18.6728420257568,0.0,174.637145996094,0.0,328.010009765625,0.0,208.995788574219,0.0,0.0,21.3671245574951,0.0,0.241201668977737,0.0,6.0,67.0,0.0240562614053488,-0.149407595396042,0.0,0.0620014108717442,-0.0254339948296547,0.0,3.0,0.0,11.3652772903442,0.0,0.0,0.0,0.0,0.0,0.217914864420891,0.0,0.0,318.727203369141,0.0,1.09949994087219,0.0,1.8856,0.0,84.0,0.0,2.0,86.3806838989258,0.0,53.5068092346191,0.0,7.11111116409302,5.0,4.31389331817627,0.0,2.72222232818604,0.760079681873322,3.0,0.0,1.0,7.11111111111111,1.70414197444916,0.0,1.0,2.72222222222222,0.0,0.16666667163372,0.0,5.80940103530884,1.70414201183432,0.0,1.65096366405487,0.0,22.5147228240967,0.0,0.0,0.0553433261811733,1.0,3.02670907974243,0.0,9.35998821258545,0.518230020999908,0.0,0.0,2.36004233360291,0.323007702827454,9.16618537902832,2.33514451980591,0.0,1.42530250549316,0.0,12.3323707580566,1.47827804088593,0.0,0.0,0.825623095035553,0.0,10.498556137085,476.004455566406,9.0,1.55802857875824,0.459063321352005,4.16618537902832,2.07593297958374,0.0,513.930419921875,0.0,0.0,0.164610043168068,0.0227696001529694,0.165669485926628,647.2998046875,20.0,0.0,0.0,0.0138888889923692,0.240667030215263,496.706481933594,0.200358912348747,2.23000001907349,0.0,0.0,12.2072849273682,177.267486572266,1.0,0.0,0.0,0.944656670093536,6.0,0.0,0.0,0.0173182040452957,0.758798360824585,26.02,0.0680413842201233,0.0,-0.00708272028714418,0.0,9.0,0.0,0.0,0.0,0.470022618770599,0.000214335726923309,0.0,0.20412415266037,0.400000005960464,-0.00383385550230742,1.20890021324158,0.0378947593271732,0.00516740651801229,0.0,0.0,4.72962284088135,0.0,0.0,42.0,81.3814544677734,0.0,0.0,0.0,0.666666686534882,-50.4101295471191,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-8.58143138885498,8.3963794708252,14.0030784606934,9.0,5.85380077362061,0.0,21.254674911499,4.39689111709595,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.80014562606812,256.018585205078,7.0,11.8500003814697,0.0,40.3284,158.585662841797,0.0,1.0,0.0,1.31878471374512,0.0,0.0,0.394337564706802,12.7856931686401,0.0,0.0,0.0,0.0481125228106976,0.487908631563187,0.0,0.0,43.0695991516113,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,0.0,178.52018737793,0.0,0.0,20.8221302032471,4.80000019073486,-456.389465332031,8.0,-26.813684463501,0.0,6.45943164825439,0.0,0.0,79.0,0.0,0.0,0.0,31.4845523834229,4.0,1.54697179794312,44.0,21.0837211608887,236.0,0.0416629426181316,0.0,4.0,12.0341920852661,14.0,19.522518157959,0.262490808963776,0.0,0.0,0.0,0.0,8.45406913757324,5.0,16.3239517211914,0.0,0.0,0.0,2.24225974082947,0.483144581317902,14.0724639892578,7.09309577941895,0.0,11.1420593261719,12.0242528915405,0.763043940067291,585.339984893799,29.5400009155273,8.44656085968018,-0.312112808227539,16.3666038513184,0.0,0.0,6.51268815994263,1.0,7.0,15.0,0.25,0.0,2.0,12.0,32.2405700683594,0.0,392.968048095703,0.0,8924.0498046875,0.0,2110.37280273438,0.0,0.0833333358168602,54.5928230285645,0.0,0.261978417634964,1.0,6.0,1761.0,0.399425983428955,-0.669751644134521,0.0,0.893241763114929,-0.0393490865826607,0.0,2.0,5.0,66.9135894775391,0.0,0.0,0.0,0.0,0.0,0.387670576572418,0.5,0.0,793.247680664062,0.0,-2.59859991073608,0.0,10.4663,1.0,8379.0,0.0,9.0,502.910675048828,0.0,1285.69848632812,0.0,35.3107643127441,25.0,18.2520503997803,0.0,15.4799995422363,3.69371318817139,4.0,0.0,3.0,35.3107638888889,7.84765625,0.235702261328697,3.0,15.48,0.0,1.10567438602448,0.0,29.7734088897705,7.84765625,0.203263133764267,9.73582553863525,0.0,113.044410705566,0.0,5.75059032440186,0.0390563644468784,0.0,19.0037002563477,4.0,61.3344345092773,0.444926530122757,20.0,0.0,16.6085777282715,0.355562895536423,53.398307800293,7.40357685089111,0.291666666666667,13.2548694610596,0.0,76.6710510253906,8.62204551696777,0.0,0.0,10.9536046981812,0.0,85.8773727416992,3793.55859375,48.0,14.8657922744751,8.23471736907959,87.6298675537109,20.7547798156738,1.0,4542.79345703125,0.0,14.0,4.11373949050903,0.197565734386444,6.18428897857666,6729.41943359375,100.0,0.0,0.0,4.45480728149414,0.0851535275578499,7348.12646484375,0.104098469018936,5.19999980926514,0.0,0.0,137.62287902832,6702.08447265625,3.0,0.0,0.0,0.960943639278412,6.0,0.0833333358168602,0.0,0.461381554603577,0.738021552562714,29.54,0.47696790099144,0.0,-0.227630451321602,0.0,48.0,0.0,2.0,1.0,1.88676297664642,-0.0861458033323288,0.0,1.06582605838776,0.479999989271164,0.133353546261787,6.75272178649902,0.0267848894000053,-0.0011835447512567,0.0,0.0,9.30481433868408,0.0,0.0,236.0,216.260116577148,0.0,1.0,0.0,0.923076927661896,-552.872131347656,0.0,0.0,0.0,2.0,0.0,0.0,-32.4822120666504,12.7248973846436,34.969856262207,48.0,38.9654388427734,0.0,441.836029052734,0.216067925095558,0.0,1.0,0.0,7.5461630821228,0.0,0.0,0.0,6.0,0.0,4.8863673210144,609.228149414062,7.0,11.8999996185303,0.0,186.725,1557.50073242188,0.0,0.0,0.0,1.31574165821075,7.0,0.0,3.03668212890625,22.1106128692627,0.0,0.0,0.219913199543953,0.972487211227417,0.121911883354187,0.0,1.0,47.8146018981934,0.179558381438255,0.0,0.0,24.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,50.8624725341797,0.0,0.0,10.3137950897217,2.64800000190735,-47.3872261047363,3.0,-8.14198589324951,0.5,4.58496236801147,0.0,0.0,14.0,0.0,0.0,0.0,8.38890552520752,1.0,0.0,12.0,5.89817810058594,60.0,8.54535961151123,0.0,0.0,1.86186528205872,2.0,4.91881608963013,0.206126391887665,0.0,0.0,0.0,0.0,0.669432938098907,1.0,4.09520864486694,0.0,0.0,0.0,0.0,0.540516436100006,3.47019290924072,0.473270982503891,0.0,2.41545534133911,0.643812596797943,0.829864978790283,152.107995986938,18.4599990844727,1.60457706451416,-0.316523253917694,0.595945954322815,0.0,0.0,1.09054040908813,0.0,5.0,3.0,0.0,1.0,0.0,2.0,49.9519271850586,0.0,184.790618896484,0.0,493.019989013672,0.0,395.451049804688,,0.0294627826660872,34.9519195556641,0.0,0.282318741083145,0.0,6.0,140.0,0.0580769516527653,-0.26302894949913,0.0,0.0647992268204689,-0.0451931469142437,0.0,3.0,0.0,16.9504833221436,0.0,0.0,,0.0,0.0,0.377031475305557,0.0,0.0,374.500366210938,0.0,-0.162799999117851,0.0,2.3678,0.0,197.0,0.0,1.0,129.297271728516,0.0,120.462867736816,0.0,8.59171581268311,7.0,6.69343566894531,0.0,3.80622839927673,0.537457466125488,3.0,0.0,2.0,8.59171597633136,1.85950410366058,0.0,2.0,3.80622837370242,,0.0833333358168602,0.0,7.16986751556396,1.8595041322314,0.0,1.65096366405487,,27.2055168151855,0.0,0.0,0.117685616016388,0.0,4.28429269790649,0.0,13.5489377975464,0.379592329263687,1.0,0.0,2.93761372566223,0.141492024064064,14.3283681869507,1.4593198299408,0.153846153846154,1.9756555557251,0.0,19.1028366088867,1.32770919799805,0.0,0.0,1.38513076305389,0.0,15.3283681869507,613.731811523438,13.0,2.12406396865845,0.811331570148468,10.9962759017944,2.34669089317322,0.0,692.272216796875,0.0,2.0,0.491490513086319,0.0476536974310875,0.448507010936737,906.129028320312,24.0,0.0,0.0,0.258580714464188,0.358140707015991,735.337097167969,0.170934543013573,2.33999991416931,,0.0,17.0318393707275,485.552154541016,0.0,0.0,0.0,0.882314383983612,6.0,0.117851130664349,0.0,0.301699161529541,0.717681288719177,18.46,0.234708055853844,0.0,-0.233780384063721,0.0,13.0,0.0,0.0,2.0,0.668644785881042,0.0791313424706459,0.0,0.310301214456558,0.428571432828903,0.00869257375597954,0.0265038404613733,0.0371527820825577,-0.00417374027892947,0.0,0.0,8.36298561096191,0.0,0.0,60.0,119.830833435059,0.0,0.0,0.0,0.75,-111.64323425293,0.0,0.0,0.0,0.0,0.0,5.57554531097412,-19.1823348999023,8.72925853729248,15.9959192276001,13.0,8.83114051818848,0.0,33.3439178466797,0.999872922897339,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.32294368743896,304.621459960938,8.0,11.8500003814697,0.0,46.56,283.807800292969,0.0,0.0,0.0,1.29714024066925,3.0,0.0,0.235702261328697,15.7695827484131,0.0,0.0,0.0,0.0138888889923692,0.338667839765549,0.0,0.0,49.5388984680176,0.0,0.0,0.0,6.0,0.0,,0.0,0.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0,138.216751098633,0.0,0.0,11.5617256164551,1.80400002002716,-181.79377746582,0.0,-18.8716163635254,0.0,5.24792766571045,1.0,0.0,38.0,0.0,0.0,0.0,13.7316865921021,4.0,0.0,19.0,9.01974487304688,106.0,4.0234203338623,0.0,0.0,0.0,0.0,8.53448677062988,0.197130918502808,0.0,0.0,0.0,0.0,0.0,0.0,7.78956651687622,0.0,0.0,0.0,0.0,0.539448976516724,6.83024263381958,2.17456483840942,0.0,5.66599321365356,3.44091868400574,0.885336756706238,373.966993331909,60.1599998474121,3.65047097206116,-0.300641745328903,4.74156284332275,0.0,0.0,2.53844237327576,0.0,10.0,0.0,0.0,0.0,0.0,0.0,72.2919769287109,0.0,-69.1876525878906,0.0,442.049987792969,0.0,647.528869628906,0.0,0.0,54.9106826782227,0.0,0.570268034934998,0.0,12.0,250.0,0.0614449754357338,-0.75006228685379,0.0,0.17352993786335,-0.077862337231636,0.0,7.0,0.0,11.4884490966797,0.0,0.200000002980232,0.0,0.0,0.0,0.31678718328476,0.0,0.0,420.0205078125,0.0,1.20550000667572,0.0,3.5692,0.0,592.0,0.0,0.0,104.154815673828,0.0,136.992767333984,0.0,13.9591836929321,8.0,8.16159820556641,0.0,5.080078125,1.54314255714417,5.0,0.0,3.0,13.9591836734694,2.08601188659668,0.0,3.0,5.080078125,0.0,0.656827688217163,0.0,12.7085199356079,2.08601177003169,0.0,17.2629127502441,0.0,38.1115493774414,0.0,0.0,0.146841645240784,1.0,7.06558513641357,2.0,107.425109863281,0.497125327587128,0.0,0.0,5.91639375686646,0.280473530292511,33.1357192993164,3.24275827407837,0.0,4.4208607673645,0.0,56.2714385986328,4.3491005897522,0.0,0.0,3.58255457878113,0.0,76.1769180297852,1727.15197753906,21.0,7.69994640350342,2.28682661056519,118.756385803223,12.7544097900391,0.0,2103.46752929688,2.0,0.0,0.143070444464684,0.0123744886368513,1.42971575260162,3153.36572265625,26.0,0.0,0.0,0.776680588722229,0.280363976955414,3470.5986328125,0.148967191576958,2.45000004768372,0.0,0.0,28.1461296081543,2836.1240234375,3.0,0.0,0.0,0.853158354759216,12.0,0.0,0.0,0.302769124507904,0.429731965065002,60.16,0.16573129594326,0.0,-0.0717527121305466,0.0,21.0,0.0,0.0,0.0,0.565217971801758,0.0102145653218031,0.0,0.453905135393143,0.5,-0.0514332093298435,1.45323026180267,0.0336739085614681,-0.180026113986969,0.0,0.0,8.1758975982666,0.0,0.0,106.0,280.750061035156,0.0,2.0,0.0,1.0,-369.265014648438,0.0,0.0,0.0,2.0,0.0,3.81983685493469,-38.3325996398926,12.0512847900391,78.91943359375,21.0,14.0497217178345,0.0,43.5010032653809,0.84326708316803,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.01527261734009,211.562408447266,17.0,11.9988346099854,0.0,79.5614,278.263854980469,0.0,1.0,0.0,1.35336148738861,0.0,0.0,1.01051509380341,16.5780849456787,0.0,0.0,0.0,0.262178868055344,0.228440493345261,0.0,0.0,86.3414001464844,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,32.9937973022461,0.0,0.0,7.65008211135864,0.0719999969005585,-34.444896697998,2.0,-6.68233394622803,0.0,4.32192802429199,2.0,0.0,12.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,10.0,4.73638200759888,46.0,5.27326965332031,0.0,0.0,0.825481832027435,1.0,4.06383609771729,0.0930308029055595,0.0,0.0,0.0,0.0,0.965489387512207,1.0,3.13352584838867,0.0,0.0,0.0,0.0,0.501892864704132,2.33458280563354,0.388455599546432,0.0,1.39430165290833,0.43373367190361,0.777408599853516,128.089997291565,61.2700004577637,0.830066502094269,-0.347122937440872,0.356309950351715,0.0,0.0,0.144337564706802,0.0,6.0,0.0,0.0,0.0,0.0,0.0,55.2995338439941,0.0,177.046051025391,0.0,310.029998779297,0.0,376.07177734375,0.0,0.0,40.2445983886719,0.0,0.254258751869202,0.0,6.0,84.0,0.0240562614053488,-0.265441298484802,0.0,0.0375987067818642,-0.051495797932148,0.0,3.0,0.0,11.5280704498291,0.0,0.0,0.0,0.0,0.0,0.273022800683975,0.0,0.0,304.929077148438,0.0,-1.48860001564026,0.0,0.8596,0.0,116.0,0.0,0.0,96.7708511352539,0.25,101.026916503906,0.0,8.10000038146973,6.0,7.81492185592651,0.0,3.40828394889832,0.6910440325737,3.0,0.0,3.0,8.1,1.99111115932465,0.0,3.0,3.40828402366864,0.0,0.117851130664349,0.0,5.79499959945679,1.99111111111111,0.0,1.65096366405487,0.0,21.9899291992188,0.0,0.0,0.153512328863144,2.0,2.92775654792786,0.0,11.4944448471069,0.44500520825386,0.0,0.0,2.00138759613037,0.293557733297348,10.9965543746948,2.24574089050293,0.1,1.2537579536438,0.0,14.3289251327515,1.40924251079559,0.0,0.0,0.752830326557159,0.0,13.8823909759521,481.896209716797,10.0,1.94750583171844,0.381072014570236,8.19063568115234,2.06838130950928,0.0,524.850402832031,0.0,1.0,0.191743209958076,0.0250642020255327,0.162390694022179,662.774597167969,20.0,0.0,0.0,0.0253119710832834,0.261033535003662,554.458435058594,0.118950508534908,1.89999997615814,0.0,0.0,13.13623046875,267.417816162109,2.0,0.0,0.0,0.846487641334534,6.0,0.0,0.0,0.186346635222435,0.745741248130798,61.27,0.0680413842201233,0.0,-0.0911379382014275,0.0,10.0,0.0,0.0,1.0,0.778539597988129,-0.0213753432035446,0.0,0.184195280075073,0.5,0.0269944109022617,2.21592998504639,0.0602238141000271,-0.0351531729102135,0.0,0.0,5.21259832382202,0.0,0.0,46.0,91.5912780761719,0.0,0.0,0.0,1.0,-95.6195449829102,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-18.5502586364746,8.16068172454834,15.9949178695679,10.0,5.85380077362061,0.0,23.0308876037598,2.15777158737183,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.83090114593506,268.637329101562,9.0,11.9935121536255,0.0,41.8188,280.452239990234,0.0,2.0,0.0,1.21992087364197,0.0,0.0,0.23848395049572,21.6943416595459,0.0,0.0,0.0,0.0196418557316065,0.332431435585022,0.0,0.0,44.6988983154297,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,47.0644454956055,0.0,0.0,6.00759363174438,3.00600004196167,-24.4939594268799,2.0,-4.44521188735962,0.0,4.32192802429199,0.0,0.0,12.0,0.0,0.0,0.0,7.56047773361206,1.0,0.0,10.0,4.71521425247192,46.0,11.1560001373291,0.0,0.0,1.3731781244278,1.0,4.16961240768433,0.16107976436615,0.0,0.0,0.0,0.0,1.41421353816986,1.0,3.03412985801697,0.0,0.0,0.0,0.0,0.583549201488495,2.33534574508667,0.463156819343567,0.0,1.34171581268311,0.491504997014999,0.567712366580963,130.081996917725,34.1399993896484,0.565641164779663,-0.137175694108009,0.390184938907623,0.0,0.0,0.240562617778778,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.4041118621826,0.0,199.029998779297,0.0,164.532409667969,0.0,0.0,22.3605480194092,0.0,0.470892876386642,0.0,6.0,76.0,0.0277777779847383,-0.245068863034248,0.0,0.0402003787457943,-0.044475581496954,0.0,2.0,0.0,8.90844917297363,0.0,0.5,0.0,0.0,1.0,0.240526169538498,0.0,0.0,316.144348144531,0.0,0.595399975776672,0.0,2.4264,0.0,114.0,0.0,1.0,52.8828048706055,0.0,27.5220317840576,0.0,8.10000038146973,5.0,2.62394881248474,0.0,3.40828394889832,0.705118358135223,4.0,0.0,2.0,8.1,1.99111115932465,0.0,0.0,3.40828402366864,0.0,0.232307806611061,0.0,5.57311105728149,1.99111111111111,0.0,1.0,0.0,19.6915512084961,0.0,0.0,0.0,0.0,2.91610550880432,0.0,11.9089260101318,0.568038403987885,0.0,0.0,2.04359650611877,0.415601164102554,11.2731170654297,2.49676299095154,0.1,1.31215047836304,0.0,14.7710237503052,1.49826681613922,0.0,0.0,0.768270313739777,0.0,13.8269233703613,416.365631103516,10.0,2.17455840110779,0.382261961698532,10.1587371826172,2.13370633125305,0.0,455.863525390625,0.0,1.0,0.184323191642761,0.030681699514389,0.118254981935024,567.701110839844,17.0,0.0,0.0,0.0327086187899113,0.165287867188454,467.438720703125,0.24844266474247,1.89999997615814,0.0,0.0,9.37886428833008,224.225357055664,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0564448907971382,0.52910715341568,45.82,0.0833333358168602,0.0,-0.00296586193144321,0.0,10.0,0.0,0.0,0.0,0.275365591049194,-0.0134109333157539,0.0,0.131445854902267,0.400000005960464,-0.00380472932010889,0.354501157999039,0.0262533370405436,-0.00809740088880062,0.0,0.0,3.32650780677795,0.0,0.0,46.0,148.8701171875,0.0,2.0,0.0,0.666666686534882,-77.4771347045898,0.0,0.0,0.0,0.0,0.0,3.96540641784668,-14.0607032775879,8.05840015411377,15.9959192276001,10.0,4.29827976226807,0.0,16.9173545837402,0.750065922737122,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.64778113365173,167.274230957031,9.0,11.8900003433228,0.0,40.001,87.0552749633789,0.0,0.0,0.0,1.3921138048172,0.0,0.0,0.246155083179474,8.29984474182129,0.0,0.0,0.0,0.0480260848999023,0.243461221456528,0.0,0.0,8.38790035247803,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,25.7241497039795,0.0,0.0,6.61700296401978,-0.689999997615814,-27.8147830963135,8.0,-6.55060434341431,1.5,4.0,0.0,0.0,9.0,0.0,0.0,0.0,6.62132024765015,0.0,0.75,8.0,3.6819806098938,32.0,2.43937420845032,0.0,0.0,0.0,3.0,2.87132024765015,0.453101277351379,0.0,0.0,0.0,0.0,0.0,3.0,2.56066012382507,0.0,0.0,0.0,0.0,0.522035360336304,0.75,0.410997480154037,0.0,0.0,0.329927980899811,0.730936050415039,131.002998352051,54.5699996948242,0.0,-0.319630563259125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.4792175292969,0.0,195.530914306641,0.0,200.050003051758,0.0,372.779235839844,0.0,0.0,34.3645439147949,0.0,0.216424733400345,0.0,0.0,41.0,0.0,-0.234013840556145,0.0,0.0,-0.0551121309399605,0.0,0.0,0.0,24.0248622894287,0.0,0.0,0.0,0.0,0.0,0.321278393268585,1.5,0.0,267.280944824219,0.0,0.208199992775917,0.0,1.0337,0.0,64.0,0.0,0.0,93.1354217529297,0.0,100.704650878906,0.0,8.0,4.0,5.29692125320435,0.0,3.11111116409302,0.926776707172394,0.0,0.0,4.0,8.0,2.22222232818604,0.176776692271233,4.0,3.11111111111111,0.0,0.0,0.0,5.30414915084839,2.22222222222222,0.0,0.0,0.0,18.1191368103027,0.0,0.0,0.224733680486679,0.0,2.3207380771637,0.0,16.7482891082764,0.495763212442398,0.0,0.0,1.49315094947815,0.395272612571716,17.7372817993164,2.61552000045776,0.428571428571429,1.00673413276672,0.0,18.3833332061768,2.03033018112183,0.0,0.0,0.33557802438736,0.0,11.9888277053833,122.145515441895,7.0,1.81066012382507,0.0,3.0,0.0,0.0,117.8623046875,0.0,3.0,0.603654325008392,0.0912277549505234,0.0,136.361541748047,17.0,0.0,0.0,0.0,0.135124713182449,120.719718933105,0.419031977653503,1.24000000953674,0.0,0.0,12.5170726776123,42.1228370666504,4.0,0.0,0.0,0.775266349315643,0.0,0.0,0.0,0.57679146528244,0.783575296401978,54.57,0.0,0.0,-0.616615951061249,0.0,7.0,0.0,0.0,3.0,0.847257375717163,0.647864699363708,0.0,0.0,0.5,-0.425905048847198,0.0433472394943237,0.0445645302534103,0.106260575354099,0.0,0.0,3.3978283405304,0.0,0.0,32.0,74.6146240234375,1.0,1.0,0.0,1.0,-80.6786499023438,0.0,0.0,0.0,0.0,0.0,0.0,-19.000467300415,4.91875648498535,30.973762512207,7.0,0.0,0.0,24.4988040924072,1.20035588741302,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.68936967849731,270.145538330078,5.0,11.9965486526489,0.0,28.6335,292.1005859375,0.0,0.0,0.0,1.33907699584961,0.0,0.0,0.182665541768074,15.3640756607056,0.0,0.0,0.0186432246118784,0.0,0.265187621116638,0.0,0.0,28.0988006591797,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.0,44.3395195007324,0.0,0.0,7.10605430603027,0.319000005722046,-46.801700592041,5.0,-8.55798244476318,0.0,4.45943164825439,0.0,0.0,10.0,0.0,0.0,0.0,8.31999111175537,0.0,0.0,11.0,5.07829809188843,52.0,6.1295747756958,0.0,0.0,0.0,2.0,5.26882028579712,0.333608150482178,0.0,1.0,0.0,0.0,0.0,0.0,2.62579250335693,0.0,0.0,0.0,0.0,0.472064077854156,2.25728917121887,0.462400943040848,0.0,1.57320654392242,0.758583724498749,0.805258572101593,166.136998176575,74.7799987792969,0.679412364959717,-0.273441910743713,0.779020667076111,0.0,0.0,0.378354996442795,0.0,0.0,5.0,0.0,0.0,0.0,6.0,66.3535079956055,0.0,147.199951171875,1.0,466.049987792969,0.0,401.471618652344,0.0,0.0,41.164665222168,0.0,0.306494414806366,0.0,0.0,103.0,0.102062076330185,-0.323514133691788,0.0,0.0510310381650925,-0.0591565668582916,0.0,0.0,1.0,21.3476905822754,0.0,1.5,0.0,0.0,0.0,0.393667250871658,0.0,0.0,313.997192382812,0.0,-2.54320001602173,0.0,1.4497,0.0,160.0,0.0,0.0,100.327125549316,0.0,105.898307800293,0.0,9.09090900421143,6.0,7.09902667999268,0.0,3.59999990463257,1.76478433609009,0.0,0.0,3.0,9.09090909090909,3.78698229789734,0.353553384542465,4.0,3.6,0.0,0.0,0.0,6.74370431900024,3.78698224852071,0.0,0.0,0.0,25.6343097686768,0.0,0.0,0.174453496932983,1.0,4.63450241088867,0.0,19.8111476898193,0.521444380283356,3.0,2.0,3.59427690505981,0.225151017308235,20.9488468170166,1.59993541240692,0.181818181818182,2.2754909992218,0.0,20.9859600067139,1.00310969352722,0.0,0.0,1.80025029182434,0.0,14.6682167053223,660.000671386719,11.0,1.82685959339142,1.25003123283386,14.4983072280884,2.03098368644714,0.0,706.84814453125,0.0,2.0,0.791771769523621,0.111422136425972,0.450892895460129,907.137756347656,24.0,0.0,0.0,0.246660634875298,0.247570127248764,643.481872558594,0.316032499074936,1.57000005245209,0.0,0.0,12.542121887207,495.44091796875,4.0,0.0,0.0,0.825546503067017,0.0,0.0,0.0,0.22983606159687,0.693505585193634,77.61,0.102062076330185,0.0,-0.199945762753487,0.0,11.0,0.0,0.0,0.0,0.732016086578369,0.126803621649742,0.0,0.0721687823534012,0.5,-0.0253921505063772,6.46786642074585,0.0490716211497784,-0.0150663023814559,0.0,2.0,4.71434736251831,0.0,0.0,52.0,116.57536315918,0.0,2.0,0.0,1.0,-123.048812866211,0.0,0.0,1.0,0.0,0.0,6.08364343643188,-22.5002422332764,9.64963531494141,31.9720706939697,11.0,3.04182171821594,0.0,25.6202354431152,0.815456986427307,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.17334365844727,263.775329589844,5.0,11.8999996185303,0.0,39.7501,278.422821044922,0.0,2.0,1.0,1.38717567920685,0.0,0.0,0.439539194107056,18.6644248962402,0.0,0.0,0.0323152802884579,0.0,0.25900411605835,0.0,0.0,31.3752994537354,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,24.5345897674561,0.0,0.0,5.60809469223022,3.60500001907349,-12.0356302261353,2.0,-1.85712027549744,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,8.0,3.9318516254425,34.0,4.65243339538574,0.0,1.0,2.00414514541626,1.0,2.91228413581848,0.0464405082166195,0.0,0.0,0.0,0.0,0.5,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.423062145709991,1.59538793563843,0.331927299499512,0.0,1.10517168045044,0.343013048171997,0.64236718416214,96.0879974365234,0.0,0.348461717367172,-0.162179484963417,0.244531080126762,0.0,0.0,0.144337564706802,0.0,3.0,3.0,0.0,0.0,0.0,3.0,0.0,0.0,209.141708374023,0.0,344.0,0.0,171.4638671875,0.0,0.0,17.1297397613525,0.0,0.200823083519936,0.0,0.0,60.0,0.0680413842201233,-0.0985153019428253,0.0,0.039283711463213,-0.0152010945603251,0.0,0.0,1.0,13.118483543396,0.0,0.0,0.0,0.0,0.0,0.48248165845871,0.0,0.0,349.528503417969,0.0,1.44280004501343,0.0,2.5287,1.0,64.0,0.0,0.0,97.6355743408203,0.0,47.8958778381348,0.0,6.125,5.0,4.13021183013916,0.0,3.11111116409302,0.20412415266037,0.0,0.0,0.0,6.125,1.79999995231628,0.0,0.0,3.11111111111111,0.0,0.0,0.0,5.13782835006714,1.8,0.0,0.0,0.0,22.0815162658691,0.0,0.0,0.0,0.0,3.20790815353394,0.0,8.0,0.447964519262314,1.0,0.0,2.28023886680603,0.274516940116882,8.0,1.53951692581177,0.125,1.64295637607574,0.0,9.0,0.492799282073975,1.0,0.0,1.0310971736908,0.0,7.0,426.050231933594,8.0,0.594861328601837,0.6429563164711,3.0,0.492799282073975,0.0,444.628234863281,0.0,1.0,0.943919241428375,0.168313711881638,0.157134845852852,499.55419921875,20.0,0.0,0.0,0.0555555559694767,0.167877018451691,358.130035400391,0.116024285554886,2.33999991416931,0.0,0.0,9.21306896209717,128.432708740234,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.00488553149625659,0.799176931381226,0.0,0.102062076330185,0.0,-7.03271653037518e-05,0.0,8.0,0.0,3.0,0.0,0.392042338848114,-0.00294717820361257,0.0,0.0721687823534012,0.400000005960464,-0.000382288068067282,2.08167195320129,0.0338070392608643,0.000812334532383829,0.0,0.0,3.12465834617615,0.0,0.0,34.0,70.1933898925781,0.0,0.0,0.0,0.666666686534882,-34.4339027404785,0.0,0.0,0.0,0.0,0.0,7.73231601715088,-5.31321573257446,8.69313049316406,12.1001262664795,8.0,3.96540641784668,0.0,19.3618545532227,1.61188435554504,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.53627729415894,279.335113525391,2.0,11.8999996185303,0.0,36.678,137.029968261719,0.0,0.0,0.0,1.35350835323334,2.0,0.0,0.16666667163372,11.8165235519409,0.0,0.0,0.0,0.0,0.208656489849091,0.0,0.0,37.0376014709473,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,224.266525268555,0.0,0.0,6.87090015411377,6.35799980163574,-404.269012451172,0.0,-33.6089706420898,0.0,5.45943164825439,0.0,0.0,78.0,0.0,0.0,0.0,17.0,0.0,0.0,22.0,9.5,172.0,3.34200167655945,0.0,8.0,0.0,0.0,12.25,0.228884190320969,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.410150408744812,13.75,23.7589130401611,0.0,11.8125,53.3493461608887,0.588476479053497,545.545986175537,0.0,9.125,-0.189675450325012,110.983833312988,0.0,0.0,6.140625,10.0,0.0,0.0,25.576530456543,0.0,12.0,2.0,0.0,0.0,-473.56787109375,0.0,214.119995117188,0.125,853.66650390625,0.0,0.941946685314178,70.9697036743164,0.0,1.0,0.0,0.0,232.0,4.06130933761597,-1.80262756347656,0.0,13.5892601013184,-0.149861738085747,0.0,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.0,0.0,0.353641510009766,0.0,0.0,473.56787109375,0.0,5.84999990463257,0.0,6.223,0.0,680.0,0.0,0.0,0.0,0.0,0.0,0.0,14.3520708084106,6.0,0.0,0.0,2.33333325386047,5.0,0.0,0.0,0.0,14.3520710059172,0.478709995746613,0.75,0.0,2.33333333333333,0.0,6.40625,0.0,18.6067218780518,0.478710002519526,2.6875,0.0,0.0,43.7599983215332,0.0,0.0,0.0,0.0,10.3033609390259,0.0,114.553039550781,0.401108771562576,0.0,0.0,13.6068620681763,0.311087131500244,49.4208488464355,2.13744854927063,0.0,17.2899150848389,0.0,133.881103515625,19.625,0.0,0.0,15.9015398025513,0.0,318.319915771484,4164.9453125,26.0,42.875,13.7587175369263,321.417358398438,86.328125,1.0,6187.4697265625,0.0,0.0,1.77187514305115,0.257881075143814,10.7297611236572,12246.8056640625,22.0,0.0,0.0,7.26495933532715,0.0732738450169563,13292.548828125,0.126115366816521,1.24000000953674,0.0,0.0,15.3650522232056,6848.66748046875,0.0,0.125,0.0,1.0,0.0,0.875,0.0,0.602841317653656,0.0,0.0,3.5625,0.0,0.102716021239758,0.0,26.0,0.0,0.0,0.0,0.0,-0.126361042261124,0.0,11.3125,0.333333343267441,-0.694082379341125,34.2224998474121,0.0,0.196705862879753,0.0,0.0,2.96157622337341,0.0,0.0,172.0,473.56787109375,0.0,0.0,0.0,0.5,-853.66650390625,0.0,0.0,0.0,12.0,0.0,0.0,-70.9697036743164,17.4356994628906,34.9799118041992,26.0,0.0,0.0,33.4523048400879,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.8203125,0.0,0.0,11.9985313415527,0.0,97.546,0.0,0.0,0.0,0.0,1.16490066051483,0.0,0.0,5.75434112548828,0.0,0.0,0.0,0.888375282287598,8.13638210296631,0.0877137333154678,0.0,0.0,92.3588027954102,3.53702473640442,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,164.366775512695,0.0,0.0,18.2153911590576,6.9210000038147,-235.081802368164,2.0,-19.3461494445801,0.0,5.52356195449829,0.0,0.0,37.0,0.0,0.0,0.0,16.3969764709473,3.0,0.0,23.0,11.0585508346558,120.0,9.52267456054688,0.0,0.0,1.4901704788208,3.0,10.0904054641724,,1.0,0.0,0.0,0.0,1.49918401241302,1.0,8.27890110015869,0.0,0.577350258827209,0.0,0.0,0.570821166038513,6.83906745910645,1.13458657264709,0.0,5.78041744232178,1.42490601539612,0.97254204750061,294.204993247986,75.5999984741211,3.55745267868042,,1.6287670135498,0.0,0.0,2.48789691925049,0.0,13.0,0.0,0.0,0.0,0.0,0.0,53.9467506408691,0.0,63.9796295166016,0.0,938.059997558594,0.0,867.052856445312,0.0,0.0,52.0753211975098,0.0,0.447231948375702,0.0,12.0,432.0,0.0726673752069473,-0.63964319229126,1.0,0.118647456169128,-0.052639689296484,0.0,5.0,0.0,17.0856914520264,0.0,0.595275402069092,0.0,0.0,1.0,0.443264305591583,0.0,0.0,552.287719726562,0.0,0.166700005531311,0.0,3.8385,0.0,1204.0,0.0,1.0,203.153442382812,0.0,290.555541992188,0.0,17.8111991882324,11.0,12.223705291748,0.0,7.92000007629395,1.59929239749908,7.0,0.0,5.0,17.8112,4.15879011154175,0.0,3.0,7.92,0.0,0.423946142196655,0.0,12.3153247833252,4.15879017013232,0.0,6.72347736358643,0.0,44.2943077087402,0.0,0.0,0.0889866128563881,1.0,6.96616077423096,2.0,26.4033718109131,0.44837874174118,0.0,1.0,5.13476133346558,0.179620355367661,27.2975673675537,3.2718551158905,0.12,3.50165772438049,0.0,38.4323196411133,3.67789196968079,0.0,0.0,2.35384774208069,0.0,41.7340431213379,1460.64099121094,25.0,5.69190645217896,1.60738503932953,37.8409767150879,8.2508716583252,0.0,1714.18090820312,0.0,3.0,0.642092764377594,0.0352500155568123,0.771543741226196,2375.431640625,36.0,0.0,0.0,0.409838229417801,0.338847219944,2406.98168945312,0.143894895911217,2.67000007629395,0.0,0.0,58.0759391784668,1914.26245117188,3.0,0.0,0.0,0.91101336479187,12.0,0.0,0.0,0.255127787590027,0.552768051624298,87.28,0.206930264830589,0.0,-0.0238393116742373,0.0,25.0,0.0,2.0,0.0,0.790583789348602,-0.134345144033432,0.0,0.435882389545441,0.454545468091965,-0.0303812120109797,0.0277888905256987,0.033259954303503,0.0746041536331177,0.0,0.0,14.3014430999756,0.0,0.0,120.0,271.127410888672,0.0,3.0,0.0,0.833333313465118,-387.773742675781,0.0,0.0,1.0,0.0,0.0,8.92957592010498,-31.9119930267334,,,25.0,17.8824920654297,0.0,106.336296081543,0.923161268234253,1.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,,335.107055664062,22.0,,0.0,90.6437,479.279144287109,0.0,1.0,0.0,1.46246421337128,0.0,0.0,0.610982358455658,20.163330078125,0.0,0.0,0.0,0.0827620327472687,0.200345665216446,0.0,0.0,33.880500793457,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,45.0244140625,0.0,,8.48638343811035,0.61599999666214,-47.9521942138672,4.0,-10.4572849273682,0.0,4.45943164825439,,,11.0,0.0,,,8.26758480072021,0.0,0.0,11.0,5.18154048919678,50.0,11.8632001876831,,0.0,0.894427180290222,1.0,4.75544691085815,0.137440055608749,0.0,0.0,1.0,,1.14471423625946,1.0,2.94016623497009,,,,0.0,0.551906943321228,2.23148417472839,0.259400397539139,,1.74555850028992,0.290459334850311,0.922457575798035,142.09299659729,52.8199996948242,0.788991153240204,-0.360501110553741,0.271665543317795,0.0,0.0,0.532657027244568,,6.0,0.0,0.0,0.0,,0.0,128.978591918945,0.0,91.2854080200195,,290.029998779297,0.0,371.881042480469,,0.0,48.4565582275391,,0.369284301996231,,6.0,115.0,0.0277777779847383,-0.393297582864761,,0.0248451996594667,-0.0857692733407021,,2.0,0.0,11.158863067627,,0.142857149243355,,0.0,,0.360117971897125,0.0,,220.19677734375,0.0,0.321799993515015,0.0,2.0001,1.0,166.0,,1.0,76.8990325927734,0.0,81.8995056152344,0.0,9.09090900421143,7.0,6.46255207061768,0.0,4.13265323638916,0.901047587394714,4.0,,3.0,9.09090909090909,3.26530623435974,0.0,3.0,4.13265306122449,,0.0,,6.15104198455811,3.26530612244898,0.0,0.965489387512207,,22.7851371765137,,0.0,0.369380563497543,2.0,3.21579432487488,1.0,12.9089260101318,0.437931329011917,0.0,2.0,2.17541480064392,0.172881662845612,11.9965543746948,1.46714007854462,0.0909090909090909,1.14061212539673,0.0,16.0482978820801,1.05047678947449,0.0,,0.71400249004364,0.0,12.3286466598511,492.451721191406,11.0,1.38447082042694,0.431203037500381,9.16246128082275,1.6854807138443,0.0,529.390014648438,,1.0,0.483025163412094,0.0569176711142063,0.141808107495308,645.596069335938,20.0,,,0.0676819086074829,0.327650487422943,511.763366699219,0.205735564231873,2.00999999046326,,0.0,13.4553709030151,331.091003417969,2.0,0.0,1.0,0.630619466304779,6.0,0.0,,0.186470657587051,0.630715668201447,52.82,0.0833333358168602,0.0,-0.090660572052002,,11.0,0.0,0.0,,0.671728909015656,0.0124858040362597,,0.142258897423744,0.428571432828903,-0.00854060240089893,0.103555239737034,0.0530049987137318,-0.0379810817539692,,0.0,6.53621816635132,,,50.0,128.94499206543,,,,0.75,-137.329833984375,,,,0.0,0.0,3.30192732810974,-29.9485187530518,8.32169437408447,15.9959192276001,11.0,6.29469060897827,,26.5737457275391,4.37834310531616,0.0,1.0,,0.0,,0.0,,6.0,,4.69335746765137,220.230392456055,10.0,11.8500003814697,0.0,43.5046,234.551208496094,,2.0,,1.34995627403259,2.0,,0.249071195721626,18.5080413818359,,,0.0,0.0,0.338392823934555,,0.0,45.7897987365723,0.0,,,6.0,,,,
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.0,109.702690124512,0.0,0.0,11.5702257156372,2.58500003814697,-133.622940063477,3.0,-12.5223579406738,0.0,5.08746290206909,0.0,0.0,24.0,0.0,0.0,0.0,11.8280630111694,0.0,0.0,17.0,8.25401973724365,92.0,0.604644179344177,0.0,0.0,0.0,2.0,7.52682495117188,0.27791365981102,0.0,0.0,0.0,0.0,0.0,0.0,6.45066022872925,0.0,0.577350258827209,0.0,0.0,0.562727987766266,5.41139984130859,0.724245607852936,0.0,4.00326442718506,0.964957296848297,0.73223340511322,222.138995170593,76.2600021362305,2.89882826805115,-0.332781732082367,0.964431703090668,0.0,0.0,1.97235119342804,0.0,7.0,0.0,0.0,3.0,0.0,0.0,52.064395904541,0.0,25.3538055419922,0.0,404.059997558594,0.0,586.191650390625,0.0,0.0628882050514221,45.3378372192383,0.0,0.473658680915833,0.0,5.0,260.0,0.104837149381638,-0.576938152313232,1.0,0.120751820504665,-0.0540672577917576,0.0,2.0,0.0,14.1244487762451,0.0,0.5,0.0,0.0,1.0,0.483100146055222,0.666666686534882,0.0,429.191284179688,0.0,-0.1875,0.0,3.0257,4.0,510.0,0.0,0.0,121.904350280762,0.0,148.485137939453,0.0,12.055401802063,9.0,9.29673480987549,0.0,4.93827152252197,1.10549890995026,2.0,0.0,3.0,12.0554016620499,2.29072308540344,0.0,3.0,4.93827160493827,0.0,0.358304977416992,0.0,8.60783767700195,2.29072315558802,0.0,2.52506470680237,0.0,29.7335510253906,0.0,0.0,0.108184479176998,0.0,4.92225551605225,1.0,20.4033718109131,0.504258871078491,0.0,0.0,3.46727204322815,0.260089844465256,21.7682266235352,3.00929832458496,0.105263157894737,2.44121479988098,0.0,31.5116806030273,2.82367992401123,0.0,0.0,1.67827200889587,0.0,28.2619762420654,926.654541015625,19.0,4.23187971115112,0.99939888715744,24.3769435882568,5.29344415664673,0.0,1110.23303222656,0.0,2.0,6.55795083730482e-05,5.66795415579691e-06,0.550380885601044,1585.07202148438,24.0,0.0,0.0,0.30786919593811,0.304928362369537,1339.57861328125,0.193092212080956,2.00999999046326,0.0,0.0,25.7629432678223,1113.43127441406,2.0,0.0,0.0,0.891815543174744,5.0,0.214076176285744,0.0,0.384926021099091,0.526341319084167,76.26,0.411054402589798,0.0,-0.209177553653717,0.0,19.0,0.0,5.0,0.0,0.64110803604126,-0.0547844134271145,0.0,0.671273171901703,0.444444447755814,0.150061786174774,0.03515625,0.0401401221752167,-0.0731065422296524,0.0,0.0,8.56086158752441,0.0,0.0,92.0,227.950942993164,0.0,2.0,0.0,0.800000011920929,-277.65478515625,0.0,0.0,0.0,0.0,0.0,6.86643552780151,-26.0201759338379,9.62836265563965,15.9969272613525,19.0,10.1808624267578,0.0,37.3348579406738,1.63349974155426,1.0,1.0,0.200000002980232,0.0,0.0,0.0,0.0,15.0,0.0,3.42927932739258,253.304748535156,17.0,11.9884147644043,0.0,61.716,308.536895751953,0.0,0.0,0.0,1.55008697509766,0.0,1.0,0.335732460021973,19.3176612854004,0.0,0.0,0.0,0.0592991858720779,0.244399026036263,0.0,0.0,7.40290021896362,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,35.3178291320801,0.0,0.0,5.19557237625122,-0.512000024318695,-20.5009860992432,2.0,-4.65178728103638,0.0,4.32192802429199,0.0,0.0,11.0,0.0,0.0,0.0,7.39734125137329,0.0,0.0,10.0,4.86370325088501,44.0,0.870130777359009,0.0,0.0,0.0,2.0,3.70324802398682,0.173813924193382,0.200000002980232,0.0,0.0,0.0,0.0,0.0,3.12102699279785,0.0,2.0,0.0,0.0,0.371897369623184,2.04798078536987,0.364492356777191,0.0,1.47140455245972,0.341961145401001,0.674219906330109,136.069997787476,65.3399963378906,0.902368903160095,-0.275181621313095,0.287093758583069,0.0,0.0,0.402368932962418,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,150.295700073242,0.0,234.059997558594,0.0,203.943572998047,0.0,0.0,23.4137401580811,0.0,0.286111563444138,2.0,0.0,100.0,0.0500000007450581,-0.166079550981522,2.0,0.0447213612496853,-0.0376843698322773,0.0,0.0,0.0,11.9816560745239,0.0,0.142857149243355,0.0,0.0,0.0,0.2559934258461,0.0,0.0,351.341369628906,0.0,-0.181199997663498,0.0,-0.1574,0.0,125.0,0.0,4.0,88.122932434082,0.0,51.1528282165527,0.0,8.10000038146973,7.0,3.57442831993103,0.0,4.0,0.40824830532074,0.0,0.0,6.0,8.1,2.28571438789368,0.0,6.0,4.0,0.0,0.0,0.0,5.43377828598022,2.28571428571429,0.0,0.0,0.0,18.3783435821533,0.0,0.0,0.0,0.0,3.03005933761597,0.0,12.9888906478882,0.552303791046143,0.0,0.0,2.07062554359436,0.345586568117142,12.4916486740112,1.79552006721497,0.2,1.46339559555054,0.0,14.4364137649536,0.985598564147949,0.0,0.0,0.848634243011475,0.0,13.3530969619751,366.275207519531,10.0,1.1148077249527,0.539520800113678,8.04834365844727,1.04044008255005,0.0,399.000610351562,0.0,2.0,0.501205801963806,0.0964678749442101,0.173742353916168,480.539245605469,18.0,0.0,0.0,0.0431815050542355,0.168459162116051,376.570007324219,0.079826757311821,1.24000000953674,0.0,0.0,7.55778121948242,161.086120605469,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.130721837282181,0.71388840675354,65.34,0.0833333358168602,0.0,-0.0536257512867451,0.0,10.0,0.0,0.0,0.0,0.414391726255417,0.0126407528296113,0.0,0.117851130664349,0.428571432828903,-0.000114329952339176,0.0328334383666515,0.0289566293358803,-0.0702339708805084,0.0,0.0,2.89884662628174,0.0,0.0,44.0,100.522834777832,0.0,2.0,0.0,0.75,-58.3506164550781,0.0,0.0,0.0,0.0,0.0,3.30192732810974,-13.2400779724121,7.13404893875122,16.0168724060059,10.0,0.0,0.0,15.3620986938477,1.84893012046814,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,3.20574235916138,250.818542480469,3.0,11.9989995956421,0.0,30.2964,145.592956542969,0.0,0.0,0.0,1.18019461631775,0.0,0.0,0.200000002980232,10.1736612319946,0.0,0.0,0.0,0.0,0.276108384132385,0.0,0.0,36.1629981994629,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,163.342956542969,0.0,0.0,11.7811079025269,2.76999998092651,-234.069198608398,7.0,-23.861644744873,0.0,5.16992521286011,0.0,0.0,30.0,0.0,0.0,0.0,13.4996356964111,0.0,0.0,18.0,8.34304141998291,96.0,5.37108373641968,0.0,2.0,0.0,3.0,8.34166049957275,0.269728600978851,0.0,0.0,0.0,0.0,0.0,0.0,6.90099382400513,0.0,0.0,0.0,0.0,0.520355045795441,4.82265472412109,5.94472932815552,0.0,4.03859043121338,5.07513189315796,0.933929324150085,339.993993759155,62.6800003051758,2.42504143714905,-0.279619425535202,5.51774215698242,0.0,0.0,1.55934536457062,1.0,2.0,2.0,0.0,1.0,4.0,2.0,76.3759307861328,0.0,-111.440620422363,0.0,478.079986572266,0.0,743.08349609375,0.0,0.0372678004205227,57.7463226318359,0.0,0.607453286647797,1.0,0.0,235.0,0.184332758188248,-0.870475947856903,0.0,0.278502225875854,-0.0887386575341225,0.0,0.0,3.0,17.6948623657227,0.0,0.25,0.0,0.0,0.0,0.353316783905029,0.0,0.0,442.177795410156,0.0,2.72370004653931,0.0,3.4588,2.0,567.0,0.0,2.0,105.55500793457,0.0,151.259521484375,0.0,14.4099721908569,8.0,6.08292722702026,0.0,5.17479181289673,2.13230037689209,0.0,0.0,4.0,14.409972299169,2.65927982330322,0.20412415266037,4.0,5.17479191438763,0.0,1.06674861907959,0.0,12.8249940872192,2.65927977839335,0.20412415266037,4.4615421295166,0.0,37.9251365661621,0.0,1.85053586959839,0.147286430001259,0.0,7.62444305419922,2.0,56.8876953125,0.534293353557587,0.0,0.0,8.20241355895996,0.163548812270164,31.5867538452148,1.92678606510162,0.157894736842105,6.16645097732544,0.0,73.2724914550781,5.07260036468506,0.0,0.0,3.44831490516663,0.0,90.4400482177734,1708.55078125,19.0,5.97718906402588,2.69017839431763,42.1304550170898,8.53145694732666,0.0,2025.01196289062,0.0,3.0,0.668029844760895,0.0567034818232059,1.70590054988861,2885.89379882812,27.0,0.0,0.0,1.16393792629242,0.334810793399811,2677.8310546875,0.188113421201706,1.67999994754791,0.0,0.0,25.1238861083984,2071.3046875,3.0,0.0,0.0,0.852713584899902,0.0,0.0641500279307365,0.0,0.508817732334137,0.392546683549881,62.68,0.347716152667999,0.0,-0.194331899285316,0.0,19.0,0.0,2.0,0.0,0.562516391277313,-0.0395347066223621,0.0,0.615596115589142,0.5,-0.0138863427564502,7.41854190826416,0.0226216930896044,0.00565024605020881,0.0,0.0,9.18629169464111,1.0,0.0,96.0,314.997161865234,0.0,2.0,0.0,1.0,-451.388519287109,0.0,0.0,0.0,4.0,0.0,3.96540641784668,-46.0157623291016,14.4949722290039,34.9720077514648,19.0,6.99928522109985,0.0,48.729133605957,0.0,0.0,1.0,0.0,0.730296730995178,0.0,0.0,0.0,0.0,0.0,6.02031230926514,203.556549072266,5.0,11.9985313415527,0.0,72.5092,291.694976806641,0.0,0.0,0.0,1.40796518325806,2.0,0.0,2.80946946144104,11.7305631637573,0.0,0.0,0.454568654298782,1.65731203556061,0.194431900978088,0.0,0.0,77.7978973388672,0.584445416927338,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,51.70458984375,0.0,0.0,3.44336032867432,2.37899994850159,-26.3023414611816,6.0,-8.77112007141113,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,6.0,2.80806040763855,20.0,22.1470375061035,0.0,0.0,0.0,2.0,1.92166829109192,0.114917285740376,0.0,0.0,0.0,0.0,0.0,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.579317688941956,0.288675129413605,0.742307484149933,0.0,0.0,0.420848786830902,0.602641463279724,142.391996383667,0.0,0.0,-0.213589757680893,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,0.0,0.0,-86.6603775024414,0.0,70.0299987792969,0.0,143.021636962891,0.0,0.0,36.4487113952637,0.0,0.654118299484253,0.0,0.0,29.0,0.0,-0.332752704620361,0.0,0.0,-0.11096403002739,0.0,0.0,1.0,6.72603511810303,0.0,0.0,0.0,0.0,0.0,0.336219489574432,0.0,0.0,281.14892578125,0.0,2.2056999206543,0.0,2.0714,0.0,31.0,0.0,2.0,27.3401203155518,0.0,13.908034324646,0.0,6.0,4.0,1.47639560699463,0.0,3.20000004768372,0.288675129413605,0.0,0.0,0.0,6.0,3.0,0.0,0.0,3.2,0.0,0.0,0.0,5.39324426651001,3.0,0.0,0.0,0.0,15.1539649963379,0.0,0.0,0.0,0.0,3.07471776008606,0.0,29.1382598876953,0.292324870824814,0.0,0.0,2.14031529426575,0.270075559616089,10.8552122116089,0.92996746301651,0.4,1.70443499088287,0.0,12.8069496154785,0.577350258827209,0.0,0.0,0.371153742074966,0.0,23.3289813995361,310.086273193359,5.0,0.288675129413605,0.0,8.71275329589844,0.0,0.0,289.183959960938,0.0,2.0,0.718906223773956,0.208780407905579,0.0,263.730133056641,11.0,0.0,0.0,0.0,0.140858024358749,160.229598999023,0.192337721586227,1.46000003814697,0.0,0.0,3.62744116783142,32.0823135375977,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.149364098906517,0.345881730318069,0.0,0.0,0.0,-0.0248940158635378,0.0,5.0,0.0,0.0,0.0,0.175951480865479,-0.0746820494532585,0.0,0.0,0.5,-3.46944695195361e-18,4.8651123046875,0.018677981570363,0.0248940158635378,0.0,0.0,1.79448676109314,0.0,0.0,20.0,183.904647827148,0.0,0.0,0.0,1.0,-93.5530624389648,0.0,0.0,0.0,3.0,0.0,0.5,-31.197416305542,9.03900241851807,34.9710578918457,5.0,2.0,0.0,8.27052211761475,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.65861177444458,97.244270324707,0.0,11.9986352920532,0.0,31.081,49.4685668945312,0.0,0.0,0.0,1.20786201953888,3.0,0.0,0.327326834201813,5.25129413604736,0.0,0.0,0.0,0.0,0.336679548025131,0.0,0.0,29.6690998077393,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,29.274564743042,0.0,0.0,2.54260873794556,-0.790000021457672,-15.6806764602661,3.0,-4.07201719284058,0.0,2.58496260643005,1.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,3.0,1.41421353816986,6.0,11.0509309768677,0.0,0.0,0.0,0.0,0.70710676908493,-0.00142072385642678,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.606154680252075,0.0,0.0,0.0,0.0,0.0,0.858423948287964,40.0249996185303,38.0499992370605,0.0,-0.3771812915802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.2472305297852,0.0,99.342658996582,0.0,58.0200004577637,0.0,158.917510986328,0.0,0.0,29.6469497680664,0.0,0.332579612731934,0.0,0.0,6.0,0.0,-0.178143486380577,0.0,0.0,-0.0462609715759754,0.0,0.0,0.0,5.23924207687378,0.0,0.0,0.0,0.0,0.0,0.248888462781906,0.0,0.0,245.439025878906,0.0,-0.913600027561188,0.0,-0.9205,0.0,4.0,0.0,0.0,58.7481651306152,0.0,31.4679641723633,1.0,3.0,2.0,4.72382545471191,0.0,2.0,0.0,0.0,0.0,2.0,3.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0773503780365,0.0,0.0,0.0,0.0,7.96075820922852,0.0,0.0,0.172732070088387,2.0,0.788675129413605,0.0,3.71997618675232,0.40783479809761,0.0,1.0,0.288675129413605,0.229594334959984,2.52617335319519,0.583768546581268,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.0,55.1303482055664,2.0,0.0,0.0,0.0,0.0,0.0,37.9149513244629,0.0,0.0,0.195730805397034,0.0769803076982498,0.0,16.9173698425293,9.0,0.0,0.0,0.0,0.270069032907486,0.0,0.261896342039108,1.35000002384186,0.0,0.0,1.48860418796539,0.0,2.0,0.0,0.0,0.827267944812775,0.0,0.0,0.0,0.0300061777234077,0.667420387268066,38.05,0.0,0.0,-0.0123257851228118,0.0,2.0,0.0,0.0,0.0,0.35749813914299,-0.00267730373889208,0.0,0.0,0.5,0.0,0.834664940834045,0.0536659732460976,0.0,0.0,0.0,1.7631094455719,0.0,0.0,6.0,98.6717987060547,0.0,0.0,0.0,1.0,-52.8527221679688,0.0,0.0,1.0,0.0,0.0,0.0,-13.7249946594238,4.61719274520874,14.1130752563477,2.0,0.0,0.0,4.23266839981079,6.79019737243652,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.95105862617493,198.014450073242,2.0,11.9999990463257,0.0,13.2471,106.064788818359,0.0,2.0,0.0,1.26287794113159,0.0,0.0,0.0,15.9219560623169,0.0,0.0,0.0,0.0,0.506360113620758,0.0,0.0,14.2807998657227,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,119.89640045166,0.0,,5.86912631988525,3.61999988555908,-117.839065551758,0.0,-17.4706840515137,0.0,4.58496236801147,0.0,,21.0,0.0,,0.0,9.46410179138184,0.0,0.0,12.0,5.46410179138184,60.0,10.0623168945312,,0.0,0.0,0.0,5.154700756073,0.171827271580696,0.0,0.0,1.0,,0.0,0.0,4.97606754302979,,0.0,,0.0,0.489688515663147,2.87293410301208,2.30384564399719,,1.65868926048279,2.87501883506775,0.395747035741806,265.329993247986,20.2299995422363,0.829344630241394,-0.356198877096176,3.63859963417053,0.0,0.0,0.222222223877907,0.0,6.0,0.0,0.0,0.0,,0.0,57.0122413635254,0.0,-247.17268371582,,37.060001373291,0.0,374.909149169922,,0.0,56.9808692932129,,0.823987007141113,,6.0,102.0,0.015625,-0.809848010540009,,0.0955731347203255,-0.12006713449955,,6.0,0.0,3.19320702552795,,0.0,,0.0,,0.23921149969101,0.0,,324.4423828125,0.0,2.68379998207092,0.0,4.6592,0.0,174.0,,0.0,25.611234664917,0.0,25.1717643737793,0.0,10.0833330154419,5.0,4.26493215560913,0.0,3.3950617313385,1.15470051765442,0.0,,1.0,10.0833333333333,1.5625,0.0,1.0,3.39506172839506,,0.666666686534882,,9.11668109893799,1.5625,0.0,9.12546539306641,,22.9287929534912,,0.0,0.149460092186928,1.0,4.55834054946899,0.0,51.3382377624512,0.430033683776855,0.0,1.0,3.80834031105042,0.450024336576462,22.0907783508301,2.64124965667725,0.0,3.44343066215515,0.0,38.1815567016602,3.64273452758789,0.0,,1.72171533107758,0.0,77.8965454101562,991.575927734375,12.0,4.97606754302979,0.860857665538788,58.8057632446289,7.01965713500977,0.0,1146.26867675781,,0.0,4.78273811665986e-08,8.14897749279453e-09,0.383553832769394,1599.27185058594,13.0,,,0.0962037816643715,0.162481740117073,1551.85754394531,0.221260190010071,1.46000003814697,,0.0,8.5256290435791,752.326538085938,0.0,0.0,0.0,0.850539922714233,6.0,0.0,,0.226349651813507,0.176012992858887,20.23,0.0370370373129845,0.0,-0.00179769203532487,,12.0,0.0,0.0,,0.172992751002312,-0.111216224730015,,0.222222223877907,0.200000002980232,-0.0553342513740063,7.20278263092041,0.0293107107281685,-4.31625630881172e-06,,0.0,3.22787666320801,,,60.0,314.313659667969,,,,0.25,-308.920257568359,,,,5.0,0.0,0.0,-45.800163269043,11.1922044754028,34.9729766845703,12.0,0.0,,14.3947553634644,6.47083139419556,0.0,1.0,0.0,0.0,,0.0,,6.0,,6.18343162536621,67.1409759521484,7.0,11.9985628128052,0.0,53.1568,65.988883972168,,1.0,,1.15893375873566,0.0,,0.764585077762604,11.1807069778442,,,0.0,0.384815126657486,0.362385421991348,,0.0,56.1422996520996,0.0,,,4.0,,,0.0,
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,28.2411708831787,0.0,0.0,8.96894264221191,1.88100004196167,-22.9155864715576,10.0,-6.2798638343811,0.0,4.32192802429199,0.0,0.0,8.0,0.0,0.0,0.0,7.98312759399414,0.0,0.721124768257141,10.0,4.66390228271484,38.0,15.7881574630737,0.0,1.0,2.85128545761108,4.0,3.83817052841187,0.286287605762482,0.0,0.0,0.0,0.0,1.75441062450409,3.0,2.17532134056091,0.0,1.0,0.0,0.0,0.587588429450989,1.07868528366089,0.349509388208389,0.0,0.581224262714386,0.179766267538071,0.848367989063263,128.089997291565,32.6699981689453,0.485702246427536,-0.360255837440491,0.0936020165681839,0.0,0.0,0.16666667163372,0.0,0.0,1.0,0.0,0.0,0.0,1.0,71.0086288452148,0.0,224.32536315918,0.0,439.029998779297,0.0,304.252410888672,0.0,0.0,29.6703147888184,0.0,0.200868189334869,1.0,0.0,98.0,0.0,-0.162989422678947,1.0,0.0,-0.044666163623333,0.0,0.0,1.0,18.24289894104,0.0,0.0,0.0,0.0,0.0,0.390318095684052,0.0,0.0,303.952087402344,0.0,-0.0278999991714954,0.0,1.1065,1.0,146.0,0.0,2.0,112.354370117188,0.0,91.167121887207,0.0,10.0,7.0,4.84533929824829,0.0,5.76000022888184,0.696923434734344,0.0,0.0,3.0,10.0,7.0,0.0,3.0,5.76,0.0,0.0,0.0,6.74183320999146,7.0,0.0,0.0,0.0,24.6571025848389,0.0,0.0,0.189376160502434,0.0,3.3705108165741,0.0,11.4944448471069,0.457210868597031,3.0,0.0,2.60667157173157,0.145971417427063,10.1906356811523,1.30920922756195,0.444444444444444,0.993149876594543,0.0,11.218207359314,0.781474411487579,0.0,0.0,0.413965612649918,0.0,9.21792888641357,399.307891845703,9.0,0.55258584022522,0.187882915139198,6.83064794540405,0.34552201628685,0.0,390.847686767578,0.0,4.0,0.935384571552277,0.104291513562202,0.15982511639595,404.295654296875,24.0,0.0,0.0,0.0222222227603197,0.312302798032761,308.289916992188,0.25725257396698,1.89999997615814,0.0,0.0,16.3180465698242,239.66650390625,3.0,0.0,0.0,0.810623824596405,0.0,0.0,0.0,0.242552220821381,0.799131810665131,32.67,0.0,0.0,-0.122617870569229,0.0,9.0,0.0,2.0,0.0,0.648435354232788,-0.03256731107831,0.0,0.0,0.428571432828903,0.0492390729486942,0.000778410001657903,0.0344629660248756,-0.00333867105655372,0.0,0.0,6.72434854507446,0.0,0.0,38.0,75.3176803588867,0.0,1.0,0.0,0.75,-61.114631652832,0.0,0.0,0.0,0.0,0.0,1.31037068367004,-16.7480564117432,7.59640550613403,16.0059261322021,9.0,1.39247667789459,0.0,33.5217208862305,3.52734756469727,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.60474610328674,299.643035888672,5.0,11.9886617660522,0.0,41.774,243.137786865234,0.0,0.0,0.0,1.43511748313904,4.0,0.0,0.523718357086182,12.9222583770752,0.0,0.0,0.0,0.0,0.348448485136032,0.0,0.0,40.8586006164551,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,164.705093383789,0.0,0.0,13.2334747314453,4.84499979019165,-251.103530883789,7.0,-21.9415740966797,0.0,5.52356195449829,0.0,0.0,37.0,0.0,0.0,0.0,17.7840919494629,1.0,0.16666667163372,23.0,10.6284465789795,112.0,0.0,0.0,0.0,3.57098054885864,8.0,10.2648763656616,0.396390616893768,0.0,0.0,0.0,0.0,1.555304646492,2.0,6.90275955200195,0.0,0.0,0.0,0.25,0.441487580537796,5.49538612365723,1.13761103153229,0.0,4.86656904220581,1.59590184688568,0.822319984436035,319.153991699219,71.5199966430664,3.78215932846069,-0.290773004293442,2.02821898460388,0.0,0.0,2.03072142601013,1.0,5.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,-26.5059032440186,0.0,1015.09997558594,0.0,855.040832519531,0.0,0.0,48.5129585266113,0.0,0.523630440235138,1.0,6.0,309.0,0.020833333954215,-0.798308312892914,0.0,0.0383675172924995,-0.0697566494345665,0.0,4.0,0.0,25.5923118591309,0.0,1.44224953651428,0.0,0.0,2.0,0.396087914705276,0.0,0.0,560.842712402344,0.0,0.567900002002716,0.0,5.1946,0.0,1082.0,0.0,5.0,149.839447021484,0.0,228.439895629883,0.0,21.043478012085,9.0,5.26656484603882,0.0,8.90909099578857,2.72697305679321,2.0,0.0,5.0,21.0434782608696,5.5,0.288675129413605,1.0,8.90909090909091,0.0,0.851455628871918,0.0,12.5916547775269,5.5,0.144337564706802,3.53277564048767,0.0,41.7276878356934,0.0,1.63299322128296,0.0,0.0,6.91943359375,0.0,31.6839733123779,0.412982106208801,2.0,0.0,4.86213111877441,0.242580443620682,27.7901458740234,3.21018218994141,0.347826086956522,3.09367704391479,0.0,43.4582748413086,4.56718683242798,0.0,0.0,2.24543881416321,0.0,45.1969032287598,1154.609375,23.0,6.19432258605957,1.54535627365112,52.2169647216797,9.86476612091064,0.0,1345.15515136719,0.0,8.0,2.03235721588135,0.153576985001564,0.897377729415894,1871.46203613281,39.0,0.0,0.0,0.401316970586777,0.202881917357445,2122.20458984375,0.273385167121887,1.78999996185303,0.0,0.0,48.4170303344727,2102.1337890625,1.0,0.0,0.0,1.0,6.0,0.0,0.0,0.465274930000305,0.476369559764862,94.88,0.0555555559694767,0.0,-0.204728439450264,0.0,23.0,0.0,0.0,0.0,0.726256132125854,0.0219641383737326,0.0,0.124002821743488,0.444444447755814,0.0942933037877083,0.322510421276093,0.0167434625327587,-0.0348346643149853,0.0,0.0,7.99093532562256,0.0,0.0,112.0,293.67431640625,0.0,4.0,0.0,0.800000011920929,-447.725402832031,0.0,0.0,0.0,3.0,0.0,4.84461307525635,-39.1225090026855,10.7771339416504,19.0004138946533,23.0,8.86262512207031,0.0,113.785263061523,0.0,2.0,1.0,0.908560276031494,1.37001347541809,0.0,0.0,0.0,6.0,0.0,3.66730070114136,267.168395996094,13.0,11.9989995956421,0.0,81.883,407.3154296875,0.0,0.0,0.0,1.25055766105652,3.0,0.0,0.588813781738281,9.39044857025146,0.0,0.0,0.0134987309575081,0.114049226045609,0.177592813968658,3.0,0.0,42.1492004394531,0.00449957698583603,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,65.9949340820312,0.0,0.0,2.06961226463318,2.07399988174438,-23.7841053009033,3.0,-7.92803478240967,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,4.0,1.73205077648163,12.0,22.7199974060059,0.0,0.0,0.0,0.0,1.73205077648163,0.286561369895935,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.400001734495163,0.0,0.0,0.0,0.0,0.0,0.623540103435516,118.369997024536,0.0,0.0,-0.14991594851017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,20.6932125091553,0.0,-177.456848144531,0.0,4.03000020980835,0.0,102.80339050293,0.0,0.0,36.5467529296875,0.0,0.811050951480865,0.0,0.0,9.0,0.0,-0.292296975851059,0.0,0.0,-0.0974323302507401,0.0,0.0,1.0,2.35320711135864,0.0,0.0,0.0,0.0,0.0,0.385363727807999,0.0,0.0,264.560455322266,0.0,1.6172000169754,0.0,1.9864,0.0,9.0,0.0,0.0,15.3747186660767,0.0,5.54093885421753,0.0,4.0,2.0,2.49706029891968,0.0,1.33333337306976,0.577350258827209,0.0,0.0,0.0,4.0,,0.0,0.0,1.33333333333333,0.0,0.0,0.0,3.97903060913086,0.0,0.0,0.0,0.0,8.96679306030273,0.0,0.0,0.0725431963801384,0.0,1.96396100521088,0.0,27.1382598876953,0.399982690811157,0.0,0.0,2.22692251205444,0.39127242565155,8.85521221160889,0.809782207012177,0.0,0.0,0.0,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,177.885971069336,3.0,0.0,0.0,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.450002431869507,0.217433214187622,0.0,105.975578308105,5.0,0.0,0.0,0.0,0.0434707663953304,0.0,0.712559044361115,1.24000000953674,0.0,0.0,1.38461232185364,0.0,0.0,0.0,0.0,0.927456796169281,0.0,0.0,0.0,0.146240457892418,0.188949048519135,0.0,0.0,0.0,-0.109680347144604,0.0,3.0,0.0,0.0,0.0,0.0680958852171898,0.0365601144731045,0.0,0.0,0.5,0.0,2.6153359413147,0.0306878555566072,0.0,0.0,0.0,0.809827566146851,0.0,0.0,12.0,231.355255126953,0.0,0.0,0.0,1.0,-83.3787841796875,0.0,0.0,0.0,3.0,0.0,0.0,-27.7929286956787,8.48476219177246,34.9710578918457,3.0,0.0,0.0,3.74932885169983,14.745135307312,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.93843698501587,53.8984069824219,0.0,11.9994735717773,0.0,21.347,19.4246025085449,0.0,0.0,0.0,1.18534815311432,0.0,0.0,0.841697573661804,8.75382328033447,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,21.364200592041,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,96.3971557617188,0.0,0.0,11.0603075027466,2.74499988555908,-68.5805969238281,12.0,-8.38236331939697,0.0,4.58496236801147,0.0,0.0,13.0,0.0,0.0,0.0,9.56047821044922,0.0,0.516459047794342,12.0,5.61259078979492,48.0,0.654867887496948,0.0,0.0,3.06562209129333,6.0,4.52505731582642,0.104249462485313,0.0,0.0,0.0,0.0,1.81712055206299,2.0,3.05285143852234,0.0,0.0,0.0,0.0,0.577628672122955,1.92534029483795,1.55616307258606,0.0,0.897568464279175,1.85827910900116,0.840847015380859,209.681999206543,60.6300010681152,0.40824830532074,-0.263689130544662,1.70772552490234,0.0,0.0,0.272165536880493,0.0,1.0,3.0,0.0,0.0,1.0,0.0,1.76714587211609,0.0,65.7931671142578,0.0,493.040008544922,0.0,336.660064697266,0.0,0.0,27.6124401092529,0.0,0.430482149124146,1.0,0.0,120.0,0.0,-0.306261360645294,0.0,0.0,-0.0374332405626774,0.0,0.0,0.0,21.1248989105225,0.0,0.0,0.0,0.0,0.0,0.438073962926865,0.0,0.0,471.443511962891,0.0,3.16650009155273,0.0,3.0988,1.0,224.0,0.0,5.0,127.531181335449,0.0,90.7305297851562,0.0,12.0,7.0,4.68413829803467,0.0,6.50887584686279,0.810617208480835,0.0,0.0,3.0,12.0,5.32544374465942,0.0,3.0,6.50887573964497,0.0,0.117851130664349,0.0,9.85902404785156,5.32544378698225,0.0,0.333333343267441,0.0,32.4951019287109,0.0,0.0,0.00373437441885471,0.0,5.6350998878479,2.0,32.3282470703125,0.538143992424011,0.0,0.0,4.38782167434692,0.188690677285194,18.4596481323242,2.08697700500488,0.545454545454545,3.27570009231567,0.0,29.260311126709,1.40652620792389,1.0,0.0,2.03264260292053,0.0,30.0654010772705,1025.51806640625,11.0,1.65096294879913,1.07721483707428,21.4668483734131,1.36094164848328,0.0,1062.30139160156,0.0,6.0,0.902109920978546,0.0815628245472908,0.389019966125488,1200.66345214844,26.0,0.0,0.0,0.252089321613312,0.297309875488281,1105.21606445312,0.136465519666672,1.89999997615814,0.0,0.0,26.0082626342773,844.357788085938,1.0,0.0,0.0,0.996265649795532,0.0,0.0,0.0,0.125866040587425,0.569517850875854,60.63,0.0,0.0,-0.0807284787297249,0.0,11.0,0.0,0.0,0.0,0.405176639556885,0.0329166315495968,0.0,0.0,0.428571432828903,-0.0232883598655462,10.0267219543457,0.0209180228412151,-0.0205881763249636,0.0,0.0,8.07122135162354,1.0,0.0,48.0,203.708755493164,0.0,0.0,0.0,0.75,-144.926147460938,0.0,0.0,0.0,1.0,0.0,0.944940805435181,-17.7138080596924,13.0387535095215,34.9693794250488,11.0,2.48111128807068,0.0,52.2641181945801,0.459207236766815,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.17049980163574,269.501922607422,3.0,11.9985437393188,0.0,62.97,191.733901977539,0.0,0.0,0.0,1.55384659767151,3.0,0.0,0.730686962604523,9.89863204956055,0.0,0.0,0.0,0.167705103754997,0.370579421520233,0.0,0.0,62.7835998535156,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,21.7470664978027,0.0,0.0,3.2801947593689,-0.633000016212463,-16.5714244842529,4.0,-5.78575420379639,0.0,3.0,1.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,16.5664501190186,0.0,0.0,0.0,0.0,1.0,0.16349732875824,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.633586764335632,0.0,0.0,0.0,0.0,0.0,0.609120011329651,56.0239992141724,58.6100006103516,0.0,-0.373170763254166,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,102.025215148926,0.0,87.1670913696289,0.0,37.0299987792969,0.0,195.562652587891,0.0,0.0,49.7211875915527,0.0,0.330177277326584,0.0,0.0,14.0,0.0,-0.25159752368927,1.0,0.0,-0.0878428667783737,0.0,0.0,0.0,3.7128279209137,0.0,0.0,0.0,0.0,0.0,0.250000774860382,0.0,0.0,154.616195678711,0.0,-0.745999991893768,0.0,-0.5536,0.0,10.0,0.0,0.0,44.1177520751953,0.0,33.618049621582,1.0,4.0,3.0,6.97476148605347,0.0,3.0,0.0,0.0,0.0,3.0,4.0,4.0,0.0,3.0,3.0,0.0,0.0,0.0,2.04912781715393,4.0,0.0,0.0,0.0,7.42917203903198,0.0,0.0,0.39753994345665,2.0,0.774596691131592,0.0,5.49444532394409,0.266473799943924,0.0,1.0,0.264541238546371,0.0923622474074364,3.85826516151428,0.302966177463531,0.0,0.0666666701436043,0.0,2.719651222229,0.0,0.0,0.0,0.0,0.0,1.55346596240997,66.9199447631836,3.0,0.0,0.0,0.0,0.0,0.0,52.6293716430664,0.0,0.0,0.165013432502747,0.0503059886395931,0.0,32.8359870910645,8.0,0.0,0.0,0.0,0.392998814582825,13.6284637451172,0.287248551845551,1.24000000953674,0.0,0.0,1.36605286598206,0.0,3.0,0.0,1.0,0.602460026741028,0.0,0.0,0.0,0.117822125554085,0.669822692871094,58.61,0.0,0.0,-0.082187831401825,0.0,3.0,0.0,1.0,0.0,0.510409832000732,0.0266071762889624,0.0,0.0,0.333333343267441,-0.00333040975965559,0.556515991687775,0.105895102024078,0.0,0.0,0.0,2.81221508979797,0.0,0.0,10.0,84.7371673583984,0.0,0.0,0.0,0.5,-64.5703430175781,0.0,0.0,0.0,0.0,0.0,0.0,-22.544116973877,4.55926418304443,15.9979419708252,3.0,0.0,0.0,4.78683996200562,12.7662439346313,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.51569890975952,171.904251098633,4.0,11.9969720840454,0.0,15.3082,130.992309570312,0.0,2.0,1.0,1.15006136894226,0.0,0.0,0.0,27.1770706176758,0.0,0.0,0.0,0.0,0.458762109279633,0.0,0.0,15.1128997802734,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,56.0646286010742,0.0,0.0,9.31776523590088,1.33299994468689,-50.2973937988281,5.0,-8.3533411026001,0.0,4.45943164825439,0.0,0.0,10.0,0.0,0.0,0.0,8.10444831848145,1.0,0.0,11.0,5.2876935005188,48.0,3.71267175674438,0.0,0.0,1.16253924369812,3.0,4.47523307800293,0.258673906326294,0.0,0.0,0.0,0.0,1.0,1.0,2.87701010704041,0.0,0.0,0.0,0.0,0.574710130691528,2.04485034942627,0.243120849132538,0.0,1.65869188308716,0.226925730705261,0.722136378288269,140.096996307373,26.2999992370605,0.739859580993652,-0.311099797487259,0.218472510576248,0.0,0.0,0.421097666025162,0.0,5.0,1.0,0.0,0.0,0.0,0.0,69.0448913574219,0.0,95.5105209350586,0.0,331.019989013672,0.0,346.293518066406,0.0,0.0,35.8185539245605,0.0,0.37628185749054,0.0,6.0,120.0,0.0320750139653683,-0.337574630975723,0.0,0.0226804614067078,-0.056064061820507,0.0,1.0,0.0,13.8060703277588,0.0,0.0,0.0,0.0,0.0,0.188071891665459,0.5,0.0,316.95556640625,0.0,1.13820004463196,0.0,1.7497,1.0,174.0,0.0,2.0,92.9317321777344,0.0,83.3720703125,0.0,9.09090900421143,7.0,5.47263765335083,0.0,4.79289960861206,0.61237245798111,5.0,0.0,2.0,9.09090909090909,3.78698229789734,0.0,2.0,4.79289940828402,0.0,0.0,0.0,6.41035461425781,3.78698224852071,0.0,0.333333343267441,0.0,24.111930847168,0.0,0.0,0.178872555494308,0.0,3.46116042137146,1.0,12.5489377975464,0.372248649597168,0.0,0.0,2.26585531234741,0.14089760184288,11.9962759017944,1.31285071372986,0.272727272727273,1.28492319583893,0.0,14.7707452774048,0.721687853336334,0.0,0.0,0.759200513362885,0.0,10.9962759017944,471.269958496094,11.0,0.760310351848602,0.492039620876312,7.99627590179443,0.953232765197754,0.0,497.648498535156,0.0,3.0,0.483870595693588,0.0519298985600471,0.172968089580536,576.957153320312,21.0,0.0,0.0,0.0736740306019783,0.355379372835159,452.118377685547,0.288289874792099,2.23000001907349,0.0,0.0,14.1484699249268,288.307525634766,2.0,0.0,0.0,0.821127414703369,6.0,0.0,0.0,0.275741517543793,0.62371814250946,26.3,0.102062076330185,0.0,-0.174935668706894,0.0,11.0,0.0,0.0,1.0,0.559557735919952,0.0635732114315033,0.0,0.0721687823534012,0.428571432828903,-0.0248928684741259,1.29549920558929,0.0367300100624561,-0.00212037307210267,0.0,0.0,7.52104377746582,0.0,0.0,48.0,145.244979858398,0.0,1.0,0.0,0.75,-130.303970336914,0.0,0.0,0.0,0.0,0.0,7.73231601715088,-21.6407527923584,8.24794387817383,15.9959192276001,11.0,4.81370401382446,0.0,28.2439765930176,2.38444423675537,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.8018946647644,240.755493164062,6.0,11.8500003814697,0.0,41.912,215.989547729492,0.0,0.0,0.0,1.13503074645996,2.0,0.0,0.201184466481209,14.1778011322021,0.0,0.0,0.0,0.0,0.346717715263367,0.0,0.0,46.1640014648438,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,104.208786010742,0.0,0.0,8.95813465118408,0.834999978542328,-141.574737548828,7.0,-20.7337341308594,0.0,4.80735492706299,0.0,0.0,19.0,0.0,0.0,0.0,10.4413108825684,0.0,0.0,14.0,6.72649192810059,64.0,4.03130483627319,0.0,0.0,0.0,5.0,5.48896408081055,0.32890847325325,0.0,0.0,0.0,0.0,0.0,0.0,4.25565433502197,0.0,0.5,0.0,0.0,0.513214528560638,3.30588698387146,0.898287653923035,0.0,2.48761653900146,1.40006458759308,0.802238643169403,245.968996047974,51.3800010681152,1.12009978294373,-0.30292621254921,1.67760372161865,0.0,0.0,0.492799282073975,0.0,0.0,7.0,0.0,1.0,2.0,1.0,85.3494033813477,0.0,98.7266540527344,0.0,659.070007324219,0.0,690.902648925781,,0.0,63.4843406677246,0.0,0.402933597564697,1.0,0.0,149.0,0.0484365150332451,-0.547412753105164,0.0,0.0414355918765068,-0.0801690369844437,0.0,0.0,0.0,30.232105255127,0.0,0.0,,0.0,0.0,0.442014425992966,0.5,0.0,423.202667236328,0.0,0.0841000005602837,0.0,2.2128,0.0,301.0,0.0,6.0,154.416427612305,0.0,209.785247802734,0.0,12.0714282989502,7.0,11.5513582229614,0.0,5.77777767181396,0.946923434734344,0.0,0.0,4.0,12.0714285714286,3.27272725105286,0.144337564706802,4.0,5.77777777777778,0.0,0.27629292011261,0.0,9.65240097045898,3.27272727272727,0.0721687823534012,0.0,,34.115894317627,0.0,0.0,0.167828246951103,1.0,6.06197643280029,0.0,37.3448333740234,0.327832996845245,0.0,1.0,4.24890756607056,0.217073887586594,27.6194343566895,1.94457709789276,0.357142857142857,2.8706750869751,0.0,32.3978004455566,2.18041300773621,0.0,0.0,2.23238754272461,0.0,31.7766342163086,652.746704101562,14.0,3.36681795120239,1.5621166229248,36.2866058349609,4.10933446884155,0.0,702.064270019531,0.0,5.0,1.23193979263306,0.137521922588348,0.717804193496704,867.816711425781,29.0,0.0,0.0,0.31220617890358,0.234053149819374,894.075805664062,0.242071062326431,1.46000003814697,,0.0,20.76100730896,759.905883789062,4.0,0.0,0.0,0.832171738147736,0.0,0.0,0.0,0.475796908140182,0.597066402435303,51.38,0.0883883461356163,0.0,-0.399710416793823,0.0,14.0,0.0,0.0,1.0,0.811155438423157,0.346750259399414,0.0,0.139419376850128,0.428571432828903,-0.089303694665432,0.0070728100836277,0.0446644723415375,-0.291282176971436,0.0,0.0,5.78161716461182,0.0,0.0,64.0,204.912719726562,1.0,1.0,0.0,0.75,-278.387878417969,0.0,0.0,1.0,2.0,0.0,6.77558326721191,-40.7701301574707,8.72513389587402,34.970157623291,14.0,0.0,0.0,43.5695953369141,5.63638162612915,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.2667441368103,303.639373779297,5.0,11.9985513687134,0.0,56.6374,412.514770507812,0.0,1.0,0.0,1.28306198120117,2.0,0.0,0.378565520048141,22.7142105102539,0.0,0.0,0.0250125098973513,0.0862803980708122,0.222920119762421,0.0,0.0,55.7243003845215,0.0125062549486756,0.0,0.0,6.0,0.0,,0.0,0.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,41.0895538330078,0.0,0.0,8.88774013519287,-0.247999995946884,-54.5412330627441,11.0,-11.9479465484619,0.0,4.45943164825439,0.0,0.0,9.0,0.0,0.0,0.0,8.85337162017822,0.0,0.5,11.0,5.01974439620972,44.0,8.8548002243042,0.0,0.0,0.894427180290222,4.0,4.7059178352356,0.279163718223572,0.0,1.0,0.0,0.0,0.942809045314789,2.0,2.11058974266052,0.0,1.0,0.0,0.0,0.592565298080444,1.54044008255005,0.227266326546669,0.0,0.872779250144958,0.248860046267509,0.826529085636139,148.076996803284,73.129997253418,0.272165536880493,-0.351490080356598,0.179323434829712,0.0,0.0,0.272165536880493,0.0,0.0,2.0,0.0,0.0,0.0,2.0,130.16552734375,0.0,153.878036499023,0.0,374.049987792969,0.0,496.110656738281,0.0,0.0,48.0443420410156,0.0,0.294144928455353,1.0,0.0,109.0,0.0,-0.390440493822098,1.0,0.0,-0.0855309218168259,0.0,0.0,0.0,16.0564842224121,0.0,0.814325273036957,0.0,0.0,0.0,0.586774408817291,0.0,0.0,243.587768554688,0.0,-0.034000001847744,0.0,-1.0504,2.0,184.0,0.0,0.0,98.6019821166992,0.0,130.881759643555,0.0,11.0,7.0,6.00878524780273,0.0,5.625,1.10517168045044,0.0,0.0,4.0,11.0,7.90123462677002,0.0,5.0,5.625,0.0,0.0,0.0,6.61131620407104,7.90123456790123,0.0,0.333333343267441,0.0,23.167516708374,0.0,0.0,0.348265916109085,1.0,3.17647862434387,2.0,14.0433835983276,0.557713389396667,0.0,2.0,2.25717997550964,0.132651284337044,11.8548192977905,1.17897021770477,0.4,0.877904295921326,0.0,14.9889516830444,0.89516818523407,0.0,0.0,0.499600201845169,0.0,10.8821125030518,397.461730957031,10.0,1.13807117938995,0.220643550157547,10.9928302764893,1.10848152637482,0.0,398.048126220703,0.0,4.0,0.866386651992798,0.0974810943007469,0.0713865458965302,438.204193115234,23.0,0.0,0.0,0.0427730940282345,0.327400714159012,345.830230712891,0.195351764559746,1.57000005245209,0.0,0.0,15.0165605545044,306.242279052734,5.0,0.0,1.0,0.651734113693237,0.0,0.0,0.0,0.359595775604248,0.705855071544647,75.96,0.0,0.0,-0.144698187708855,0.0,10.0,0.0,0.0,0.0,0.936934113502502,-0.0191472489386797,0.0,0.0,0.428571432828903,0.0491924658417702,0.00115599995478988,0.0430146716535091,-0.226598292589188,0.0,0.0,6.84238338470459,0.0,0.0,44.0,109.937637329102,0.0,1.0,0.0,0.75,-145.928436279297,0.0,0.0,0.0,0.0,0.0,1.0,-31.9674663543701,7.38347673416138,15.9987049102783,10.0,2.82842707633972,0.0,30.8934116363525,0.878527581691742,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.73891568183899,263.815673828125,4.0,11.9963550567627,0.0,38.6783,350.182220458984,0.0,2.0,2.0,1.73705303668976,4.0,0.0,0.335260391235352,16.0768756866455,0.0,0.0,0.0,0.0,0.261501520872116,0.0,0.0,39.0854988098145,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,0.0,342.58984375,0.0,0.0,11.4604120254517,8.16300010681152,-306.638854980469,0.0,-32.3679161071777,0.0,5.39231729507446,0.0,0.0,42.0,0.0,0.0,0.0,16.0579605102539,2.0,0.0,21.0,9.6793155670166,112.0,7.6140513420105,0.0,0.0,0.0,1.0,9.35878753662109,0.129849001765251,0.0,0.0,0.0,0.0,0.0,0.0,8.71073913574219,0.0,0.0,0.0,0.0,0.490211337804794,6.39242315292358,9.42050743103027,0.0,4.7121639251709,15.6546773910522,0.765878617763519,863.267990112305,0.0,3.05596089363098,-0.151459991931915,24.5328044891357,0.0,0.0,1.65764534473419,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-500.176971435547,0.0,109.089996337891,0.0,550.124145507812,0.0,0.0,57.0672912597656,0.0,0.906898140907288,0.0,12.0,297.0,0.0336671955883503,-0.811729252338409,0.0,0.312004715204239,-0.0856838077306747,0.0,11.0,0.0,12.7032070159912,0.0,0.0,0.0,0.0,0.0,0.244758486747742,0.0,0.0,614.621826171875,0.0,6.4899001121521,0.0,10.2161,0.0,810.0,0.0,0.0,35.1701622009277,0.0,31.4794445037842,0.0,17.3553714752197,9.0,2.70688796043396,0.0,6.24567461013794,2.04077744483948,1.0,0.0,0.0,17.3553719008264,2.8125,0.0,0.0,6.24567474048443,0.0,0.999692857265472,0.0,23.7530002593994,2.8125,0.0,21.7772998809814,0.0,49.2367935180664,0.0,0.0,0.0,0.0,12.1651744842529,0.0,410.322814941406,0.24041074514389,0.0,0.0,11.0477504730225,0.154811277985573,72.8740768432617,1.77420115470886,0.0454545454545455,12.5988855361938,0.0,135.748153686523,5.91898965835571,0.0,0.0,7.89288759231567,0.0,425.907409667969,3490.31176757812,22.0,9.18735599517822,5.20942163467407,452.860137939453,14.4307022094727,1.0,4189.7197265625,9.0,1.0,1.58612310886383,0.138400182127953,3.16333961486816,6209.20849609375,22.0,0.0,0.0,1.61117732524872,0.280091404914856,6969.6337890625,0.107774540781975,1.78999996185303,0.0,0.0,30.0330238342285,5796.02587890625,0.0,0.0,0.0,1.0,12.0,0.0,0.0,0.157341122627258,0.093101866543293,0.0,0.0823979601264,0.0,-0.0117328427731991,0.0,22.0,0.0,0.0,0.0,0.083331860601902,-0.0509879812598228,0.0,0.414201349020004,0.444444447755814,-0.0173803828656673,42.1188011169434,0.0071656284853816,-0.00905924383550882,0.0,0.0,8.10008811950684,0.0,0.0,112.0,557.3994140625,0.0,0.0,0.0,0.800000011920929,-498.906555175781,0.0,0.0,0.0,9.0,0.0,0.0,-52.6631393432617,16.5983848571777,78.9263610839844,22.0,3.91398096084595,0.0,64.2879104614258,0.630421698093414,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,8.95215797424316,57.2224426269531,12.0,11.9988374710083,0.0,121.178,51.2175827026367,0.0,0.0,0.0,0.975380599498749,0.0,0.0,2.41041254997253,4.40415191650391,0.0,0.0,0.0,1.75433719158173,0.110931016504765,0.0,0.0,127.279197692871,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,56.9659271240234,0.0,0.0,7.11542654037476,0.643999993801117,-56.8768424987793,8.0,-10.2516508102417,0.333333343267441,4.0,0.0,0.0,5.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,8.0,3.91421365737915,26.0,5.10781812667847,0.0,0.0,0.0,5.0,2.41421365737915,0.184379518032074,0.0,0.0,0.0,0.0,0.0,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.585542380809784,0.853553414344788,0.0,0.0,0.478553384542465,0.0,0.705103993415833,150.947996139526,18.4599990844727,0.25,-0.357721537351608,0.0,0.0,0.0,0.125,0.0,0.0,4.0,0.0,0.0,2.0,0.0,29.4471454620361,0.0,1.55389392375946,0.0,169.039993286133,0.0,337.786712646484,0.0,0.0,43.1789665222168,0.0,0.497703492641449,0.0,0.0,74.0,0.0,-0.496925175189972,0.0,0.0,-0.0895672589540482,0.0,0.0,0.0,13.4176559448242,0.0,0.0,0.0,0.0,0.0,0.412466257810593,0.0,0.0,308.868621826172,0.0,0.79339998960495,0.0,1.4122,0.0,84.0,0.0,2.0,57.4916343688965,0.0,57.401725769043,0.0,8.0,7.0,4.35647487640381,0.0,7.0,0.0,0.0,0.0,2.0,8.0,7.19999980926514,0.0,2.0,7.0,0.0,0.0,0.0,5.91271066665649,7.2,0.0,0.0,0.0,18.3383445739746,0.0,0.0,0.0870404168963432,0.0,3.25826787948608,0.0,24.9744453430176,0.412446588277817,0.0,0.0,1.4711502790451,0.0894480720162392,12.2318429946899,0.636461198329926,0.714285714285714,0.83491849899292,0.0,12.5281553268433,0.0,0.0,0.0,0.445177972316742,0.0,9.67794418334961,271.484558105469,7.0,0.0,0.175297290086746,8.56765842437744,0.0,0.0,246.446624755859,0.0,5.0,0.50490790605545,0.0709596127271652,0.0944911167025566,208.866516113281,16.0,0.0,0.0,0.0535714291036129,0.379694253206253,172.696441650391,0.147497594356537,1.46000003814697,0.0,0.0,7.13995885848999,133.565765380859,2.0,0.0,0.0,0.912959575653076,0.0,0.0,0.0,0.463006407022476,0.502296507358551,18.46,0.0,0.0,-0.335939317941666,0.0,7.0,0.0,0.0,2.0,0.501511037349701,0.0628999620676041,0.0,0.0,0.428571432828903,0.162590682506561,0.629483580589294,0.0380619242787361,-0.225994199514389,0.0,0.0,5.97405767440796,0.0,0.0,26.0,168.380935668945,0.0,0.0,0.0,0.75,-168.117614746094,0.0,0.0,0.0,2.0,0.0,2.52506470680237,-30.3020172119141,6.25295686721802,34.9701538085938,7.0,0.0,0.0,16.1751747131348,0.635488212108612,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.7848072052002,169.934829711914,0.0,11.9985990524292,0.0,33.344,169.669082641602,0.0,0.0,0.0,1.41045522689819,2.0,0.0,0.0,12.8769493103027,0.0,0.0,0.0,0.0,0.357280254364014,0.0,0.0,33.3348007202148,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,0.0,111.260269165039,0.0,0.0,12.9524164199829,1.08200001716614,-189.919876098633,7.0,-23.3502941131592,0.0,5.16992521286011,0.0,0.0,26.0,0.0,0.0,0.0,13.5436058044434,0.0,0.0,18.0,8.63375854492188,82.0,10.7845792770386,0.0,0.0,1.27478933334351,7.0,6.98676156997681,0.178883716464043,0.0,0.0,0.0,0.0,0.965489387512207,1.0,5.45494270324707,0.0,0.516397774219513,0.0,0.0,0.568191826343536,4.41096067428589,0.85537314414978,0.0,3.36733889579773,1.1070761680603,0.830240726470947,238.137994766235,89.870002746582,2.06219673156738,-0.39540895819664,1.09820675849915,0.0,0.0,1.32175493240356,0.0,6.0,4.0,0.0,0.0,0.0,0.0,126.678253173828,0.0,137.794708251953,0.0,919.070007324219,0.0,931.371643066406,0.0,0.0,68.272216796875,0.0,0.373727202415466,1.0,6.0,244.0,0.0240562614053488,-0.637947618961334,0.0,0.0335447043180466,-0.0784344673156738,0.0,3.0,0.0,22.4805183410645,0.0,0.99135160446167,0.0,0.0,1.0,0.419067323207855,0.0,0.0,418.944793701172,0.0,-1.2257000207901,0.0,0.9507,0.0,618.0,0.0,4.0,186.444229125977,0.0,318.257934570312,0.0,16.0555553436279,9.0,13.9005994796753,0.0,8.22684288024902,0.969416081905365,3.0,0.0,6.0,16.0555555555556,4.56599283218384,0.0,4.0,8.22684310018904,0.0,0.287457466125488,0.0,10.165828704834,4.56599286563615,0.0,1.65096366405487,0.0,37.2034797668457,0.0,0.0,0.2321717441082,3.0,5.56530714035034,0.0,22.1778411865234,0.577602922916412,0.0,3.0,3.6428234577179,0.226781755685806,20.7682266235352,2.93737173080444,0.388888888888889,2.55233263969421,0.0,26.4323196411133,2.39111232757568,0.0,0.0,1.69061100482941,0.0,29.7924003601074,954.350341796875,18.0,3.65876579284668,1.00296807289124,30.7883968353271,4.87816905975342,0.0,1076.61901855469,0.0,7.0,1.16749227046967,0.0901370272040367,0.506050169467926,1407.56750488281,35.0,0.0,0.0,0.284815698862076,0.262310922145844,1487.86584472656,0.122897759079933,1.89999997615814,0.0,0.0,39.7473564147949,1270.50952148438,4.0,0.0,2.0,0.767828285694122,6.0,0.0,0.0,0.379887402057648,0.626272797584534,101.55,0.0680413842201233,0.0,-0.128604546189308,0.0,18.0,0.0,0.0,0.0,1.06903970241547,-0.167151227593422,0.0,0.126679942011833,0.444444447755814,0.116942562162876,1.50234043598175,0.046692606061697,0.0397315360605717,0.0,0.0,8.84755229949951,0.0,0.0,82.0,203.914169311523,0.0,2.0,0.0,0.800000011920929,-348.078918457031,0.0,0.0,1.0,0.0,0.0,7.36638021469116,-42.7956504821777,9.82785797119141,16.0170001983643,18.0,8.0069055557251,0.0,83.0411987304688,2.21034383773804,1.0,1.0,0.25,0.0,0.0,0.0,0.0,6.0,0.0,3.88158941268921,341.708862304688,11.0,11.9989995956421,0.0,71.1953,583.292724609375,0.0,3.0,2.0,1.56486213207245,2.0,0.0,0.360325306653976,25.4765625,0.0,0.0,0.0,0.0666599869728088,0.231047660112381,0.0,0.0,38.7584991455078,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.0,80.8442077636719,0.0,0.0,5.48628854751587,2.77900004386902,-45.6780662536621,3.0,-8.32882976531982,0.0,4.32192802429199,0.0,0.0,12.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,10.0,4.71521425247192,46.0,15.0231885910034,0.0,0.0,0.0,1.0,4.16961240768433,0.183547109365463,0.0,0.0,0.0,0.0,0.0,0.0,3.03412985801697,0.0,0.0,0.0,0.0,0.52444589138031,2.33534574508667,0.502757966518402,0.0,1.34171581268311,0.537419259548187,0.569743454456329,153.523996353149,34.1399993896484,0.565641164779663,-0.196897238492966,0.427615135908127,0.0,0.0,0.240562617778778,0.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,-98.9013977050781,0.0,106.040000915527,0.0,200.966018676758,0.0,0.0,32.0764083862305,0.0,0.639030039310455,0.0,6.0,76.0,0.0277777779847383,-0.361060559749603,0.0,0.043919637799263,-0.0658349245786667,0.0,2.0,0.0,6.048828125,0.0,0.5,0.0,0.0,1.0,0.160222858190536,0.0,0.0,355.68359375,0.0,0.697700023651123,0.0,2.7714,0.0,114.0,0.0,0.0,45.6666069030762,0.0,25.8022480010986,0.0,8.10000038146973,5.0,3.08022284507751,0.0,3.40828394889832,0.705118358135223,4.0,0.0,2.0,8.1,1.99111115932465,0.0,0.0,3.40828402366864,0.0,0.232307806611061,0.0,5.70700454711914,1.99111111111111,0.0,1.0,0.0,18.1111717224121,0.0,0.0,0.0,0.0,2.98305225372314,0.0,19.6216793060303,0.466363161802292,0.0,0.0,2.1157214641571,0.373125314712524,13.2248544692993,2.04707312583923,0.1,1.36876165866852,0.0,18.6744976043701,1.49826681613922,0.0,0.0,0.804534733295441,0.0,20.0064849853516,449.754547119141,10.0,2.17455840110779,0.396142452955246,17.3102626800537,2.13370633125305,0.0,494.746337890625,0.0,1.0,0.0475823245942593,0.00867295358330011,0.125693514943123,612.896240234375,14.0,0.0,0.0,0.0343719236552715,0.213651284575462,500.190124511719,0.267208397388458,1.67999994754791,0.0,0.0,7.20170736312866,235.378311157227,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0910036116838455,0.360969990491867,45.82,0.0833333358168602,0.0,0.00467242067679763,0.0,10.0,0.0,0.0,0.0,0.203952893614769,-0.0326237194240093,0.0,0.131445854902267,0.400000005960464,-0.0436793453991413,0.486785292625427,0.0243475064635277,0.0265223737806082,0.0,0.0,3.39163303375244,0.0,0.0,46.0,227.292495727539,0.0,2.0,0.0,0.666666686534882,-128.423324584961,0.0,0.0,0.0,1.0,0.0,3.96540641784668,-23.4164009094238,8.75554656982422,34.9693794250488,10.0,4.29827976226807,0.0,13.0183563232422,1.45377850532532,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.73509383201599,128.391098022461,9.0,11.9985628128052,0.0,40.274,72.5427017211914,0.0,0.0,0.0,1.15103197097778,0.0,0.0,0.265480935573578,8.66000843048096,0.0,0.0,0.0,0.0530159994959831,0.226421847939491,0.0,0.0,8.50139999389648,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0,50.8383598327637,0.0,0.0,5.94281148910522,0.105999998748302,-38.8446617126465,2.0,-5.59857177734375,0.0,4.0,1.0,0.0,7.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,8.0,3.9318516254425,34.0,8.47590923309326,0.0,0.0,0.0,1.0,2.91228413581848,0.0986933708190918,0.0,0.0,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.535793960094452,1.59538793563843,0.144337564706802,0.0,1.10517168045044,0.138888895511627,0.788102447986603,100.079998016357,38.0499992370605,0.348461717367172,-0.266581177711487,0.0962250456213951,0.0,0.0,0.144337564706802,0.0,6.0,0.0,0.0,0.0,0.0,0.0,39.1128273010254,0.0,63.9515380859375,0.0,200.020004272461,0.0,269.295166015625,0.0,0.0,34.9169235229492,0.0,0.409273892641068,0.0,6.0,60.0,0.0320750139653683,-0.312718719244003,0.0,0.0160375069826841,-0.0450712703168392,0.0,1.0,0.0,7.42565584182739,0.0,0.0,0.0,0.0,0.0,0.265768051147461,0.0,0.0,313.330047607422,0.0,-0.0593000017106533,0.0,0.9722,0.0,64.0,0.0,0.0,73.3776245117188,0.0,56.0665016174316,1.0,6.125,5.0,6.70764875411987,0.0,3.11111116409302,0.20412415266037,5.0,0.0,2.0,6.125,1.79999995231628,0.0,2.0,3.11111111111111,0.0,0.0,0.0,4.46410179138184,1.8,0.0,0.0,0.0,18.0943431854248,0.0,0.0,0.110976360738277,2.0,2.44935870170593,0.0,8.7199764251709,0.477339804172516,0.0,1.0,1.51036298274994,0.292199671268463,8.52617359161377,1.73648762702942,0.125,0.940455734729767,0.0,9.49855613708496,0.492799282073975,0.0,0.0,0.534377872943878,0.0,7.66474103927612,358.678344726562,8.0,0.594861328601837,0.303561210632324,3.4985556602478,0.492799282073975,0.0,374.542022705078,0.0,1.0,0.100163005292416,0.0168544817715883,0.0641500279307365,420.941925048828,16.0,0.0,0.0,0.0185185186564922,0.268209367990494,301.018035888672,0.192207485437393,1.89999997615814,0.0,0.0,7.71551513671875,107.514770507812,2.0,0.0,0.0,0.889023661613464,6.0,0.0,0.0,0.0130144907161593,0.59072607755661,38.05,0.102062076330185,0.0,-0.00283014448359609,0.0,8.0,0.0,0.0,0.0,0.451363027095795,-0.0030921611469239,0.0,0.0721687823534012,0.400000005960464,-0.000550071068573743,0.00351649010553956,0.0539998859167099,-3.40748665621504e-05,0.0,0.0,4.10616111755371,0.0,0.0,34.0,144.245666503906,0.0,0.0,0.0,0.666666686534882,-110.215484619141,0.0,0.0,1.0,0.0,0.0,6.08364343643188,-15.8850479125977,7.87838125228882,14.0040798187256,8.0,3.04182171821594,0.0,14.3725185394287,3.94162559509277,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.91909027099609,208.197204589844,8.0,11.8500003814697,0.0,34.2521,159.079681396484,0.0,2.0,0.0,1.27890181541443,0.0,0.0,0.0833333358168602,19.0318756103516,0.0,0.0,0.0,0.0,0.34882789850235,0.0,0.0,38.8675994873047,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,23.9793910980225,0.0,0.0,9.3131217956543,2.42499995231628,-14.6323661804199,11.0,-2.71971440315247,0.0,4.45943164825439,0.0,,10.0,0.0,,0.0,8.52709770202637,0.0,0.125,11.0,5.34606504440308,40.0,0.841401398181915,,0.0,3.65134453773499,7.0,3.55873084068298,0.173747673630714,0.0,0.0,0.0,,0.0,2.0,2.509202003479,,1.0,0.0,0.0,0.584796488285065,1.53818440437317,0.182246178388596,0.0,1.07014954090118,0.207735031843185,0.672103881835938,140.10099697113,32.6699981689453,0.564968049526215,-0.275211304426193,0.211535513401031,0.0,0.0,0.144337564706802,0.0,0.0,6.0,0.0,0.0,,4.0,0.0,0.0,291.502044677734,0.0,674.030029296875,0.0,249.460739135742,,0.0,16.6500625610352,0.0,0.14347842335701,1.0,0.0,116.0,0.0,-0.0875513851642609,1.0,0.0,-0.0162731558084488,0.0,0.0,0.0,21.295726776123,,0.0,,0.0,0.0,0.388100743293762,0.0,0.0,408.814025878906,0.0,-1.13999998569489,0.0,2.57,0.0,188.0,0.0,4.0,143.149505615234,0.0,87.3506774902344,0.0,11.0,8.0,4.08706426620483,0.0,8.10000038146973,0.20412415266037,0.0,,3.0,11.0,6.40000009536743,0.0,3.0,8.1,,0.0,0.0,7.54531621932983,6.4,0.0,0.0,,29.0842742919922,0.0,0.0,0.0,0.0,4.42924308776855,0.0,12.4944448471069,0.551415205001831,4.0,0.0,2.74241948127747,0.257618874311447,11.2458248138428,2.39923572540283,0.7,1.65503239631653,0.0,11.218207359314,0.492799282073975,0.0,,0.874708950519562,0.0,11.3289251327515,451.663146972656,10.0,0.594861328601837,0.580877065658569,10.3289251327515,0.55258584022522,0.0,442.697601318359,,7.0,0.853930294513702,0.0916910916566849,0.271750599145889,445.069641113281,29.0,0.0,,0.111803397536278,0.238017529249191,412.456115722656,0.0736788734793663,2.00999999046326,,0.0,21.7628211975098,345.194702148438,1.0,0.0,0.0,1.0,0.0,0.0,,0.0583857148885727,0.856521606445312,32.67,0.0,0.0,-0.0322742648422718,,10.0,0.0,0.0,0.0,0.52265453338623,0.0289574041962624,,0.0,0.5,-0.0211941730231047,1.29960000514984,0.0244545638561249,-0.00434306636452675,0.0,0.0,6.05995559692383,0.0,,40.0,58.6559906005859,0.0,1.0,0.0,1.0,-35.7922325134277,0.0,0.0,0.0,0.0,0.0,6.12046384811401,-6.65269374847412,7.83963680267334,16.0168170928955,10.0,0.0,0.0,43.4914588928223,1.35446989536285,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,3.38467359542847,350.158020019531,3.0,11.9989995956421,0.0,47.184,213.668502807617,0.0,0.0,0.0,1.52431237697601,4.0,0.0,0.100000001490116,9.99736881256104,,,0.0,0.0,0.266992032527924,0.0,0.0,41.5252990722656,0.0,,0.0,7.0,,,0.0,0.0
-InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.0,53.1281700134277,0.0,0.0,13.8744449615479,0.805999994277954,-69.6732864379883,5.0,-11.5093622207642,0.0,4.70043992996216,0.0,0.0,14.0,0.0,0.0,0.0,9.68179798126221,1.0,0.0,13.0,6.21954536437988,58.0,9.18868827819824,0.0,0.0,0.846259415149689,3.0,5.26619672775269,0.151179894804955,1.0,0.0,0.0,0.0,0.987950623035431,1.0,3.69594192504883,0.0,0.0,0.0,0.0,0.578677654266357,2.49744319915771,0.372280240058899,0.0,2.04044008255005,0.330740511417389,0.908265292644501,168.110996246338,64.8499984741211,1.23429620265961,-0.391113102436066,0.331461280584335,0.0,0.0,0.647568464279175,0.0,5.0,1.0,0.0,0.0,0.0,0.0,107.717651367188,0.0,164.998764038086,0.0,469.040008544922,0.0,549.15283203125,0.0,0.0,51.6417007446289,0.0,0.302985161542892,0.0,6.0,173.0,0.0277777779847383,-0.397340476512909,1.0,0.0335307456552982,-0.0656368583440781,0.0,2.0,0.0,13.7784843444824,0.0,0.111111111938953,0.0,0.0,0.0,0.333371788263321,0.0,0.0,311.029388427734,0.0,-0.179800003767014,0.0,1.4822,1.0,284.0,0.0,2.0,122.220916748047,0.0,160.282836914062,0.0,11.0769233703613,9.0,10.1154460906982,0.0,5.671875,0.816496610641479,4.0,0.0,4.0,11.0769230769231,4.15224933624268,0.0,4.0,5.671875,0.0,0.0,0.0,7.3581485748291,4.1522491349481,0.0,0.793700516223907,0.0,27.6455154418945,0.0,0.0,0.257238000631332,3.0,3.91196870803833,1.0,15.2689142227173,0.482215285301208,0.0,3.0,2.62585759162903,0.11582075804472,14.3565425872803,1.60694873332977,0.230769230769231,1.48331451416016,0.0,18.0485763549805,1.21448707580566,0.0,0.0,0.830141961574554,0.0,16.0485763549805,617.910217285156,13.0,1.28025674819946,0.562403619289398,11.4948320388794,1.51184463500977,0.0,665.317321777344,0.0,3.0,0.264676988124847,0.019076582044363,0.244280084967613,806.4755859375,25.0,0.0,0.0,0.0926776006817818,0.398826986551285,689.923950195312,0.167110800743103,2.00999999046326,0.0,0.0,22.8901062011719,464.832824707031,4.0,0.0,2.0,0.742761969566345,6.0,0.0,0.0,0.203630536794662,0.69701486825943,64.85,0.0833333358168602,0.0,-0.0840930491685867,0.0,13.0,0.0,0.0,0.0,0.914078533649445,-0.0318643823266029,0.0,0.117851130664349,0.444444447755814,0.0246256161481142,0.0323280394077301,0.0576874762773514,0.00821152422577143,0.0,0.0,12.0028190612793,0.0,0.0,58.0,126.874137878418,0.0,0.0,0.0,0.800000011920929,-166.385147094727,0.0,0.0,1.0,0.0,0.0,4.88359355926514,-27.4852390289307,8.52972888946533,15.9959211349487,13.0,6.69682168960571,0.0,41.8696174621582,3.53417253494263,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.33920240402222,291.872894287109,10.0,11.8500003814697,0.0,51.7253,382.767669677734,0.0,3.0,2.0,1.39426469802856,2.0,0.0,0.301184475421906,24.1564598083496,0.0,0.0,0.0,0.0,0.298197209835052,0.0,0.0,53.5410003662109,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,48.0649261474609,0.0,0.0,2.32019710540771,1.182000041008,-32.0996284484863,6.0,-8.02490711212158,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,6.0,2.64273452758789,22.0,11.8549556732178,0.0,0.0,0.0,0.0,2.48803377151489,0.357081592082977,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.802808225154877,0.0,0.0539949238300323,0.0,0.0,0.0,0.515426516532898,100.013996124268,0.0,0.0,-0.190124750137329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.9842834472656,0.0,-150.015762329102,0.0,5.03999996185303,0.0,162.942230224609,0.0,0.0,48.5800399780273,0.0,0.807429075241089,0.0,0.0,24.0,0.0,-0.539232552051544,0.0,0.0,-0.134808138012886,0.0,0.0,0.0,4.81199979782104,0.0,0.0,0.0,0.0,0.0,0.682030975818634,0.0,0.0,197.000045776367,0.0,1.28159999847412,0.0,1.991,2.0,29.0,0.0,0.0,11.4634294509888,0.0,7.6557240486145,0.0,6.0,3.0,3.82786202430725,0.0,2.22222232818604,0.666666686534882,0.0,0.0,0.0,6.0,3.0,0.0,0.0,2.22222222222222,0.0,0.333333343267441,0.0,2.5118579864502,3.0,0.0,1.0,0.0,5.7480001449585,0.0,0.0,0.19257090985775,0.0,1.0059289932251,2.0,12.0081768035889,0.666666686534882,0.0,0.0,0.520821630954742,0.338133037090302,7.32714033126831,0.78453528881073,0.0,0.142857149243355,0.0,11.3312282562256,1.33333337306976,0.0,0.0,0.0,0.0,10.0081768035889,55.0831069946289,5.0,0.0,0.0,0.0,0.0,0.0,52.2674255371094,0.0,0.0,2.40343656088271e-09,1.03587605160271e-09,0.0,53.1347694396973,6.0,0.0,0.0,0.0,0.246400237083435,28.408899307251,0.5,1.24000000953674,0.0,0.0,1.20478093624115,0.0,0.0,0.0,0.0,0.807429075241089,0.0,0.0,0.0,0.3345066010952,0.19257090985775,0.0,0.0,0.0,-0.111502200365067,0.0,5.0,0.0,0.0,0.0,0.128606349229813,-0.1672533005476,0.0,0.0,0.333333343267441,0.111502200365067,1.64249861240387,0.0643031746149063,0.0,0.0,0.0,1.53566193580627,0.0,0.0,22.0,197.000045776367,0.0,0.0,0.0,0.5,-131.564300537109,0.0,0.0,0.0,4.0,0.0,0.0,-32.8910751342773,3.66421484947205,19.0020332336426,5.0,0.0,0.0,3.52497816085815,18.4289093017578,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.65272426605225,46.9842834472656,2.0,11.9978256225586,0.0,11.458,31.3779335021973,0.0,0.0,0.0,2.15150594711304,2.0,0.0,0.0714285746216774,15.6889667510986,0.0,0.0,0.0,0.00510204071179032,0.25,4.0,0.0,12.4054002761841,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,39.9805335998535,0.0,,6.90631151199341,0.975000023841858,-33.044261932373,2.0,-7.20554876327515,0.0,4.16992521286011,,,9.0,0.0,,,6.69023466110229,0.0,0.0,9.0,4.3256983757019,40.0,16.2056560516357,,0.0,1.15470051765442,1.0,3.53414583206177,0.120789863169193,0.0,0.0,1.0,,0.63245552778244,1.0,2.7127788066864,,0.0,,0.0,0.5249342918396,1.73736357688904,0.232675105333328,,1.37377345561981,0.208409935235977,0.815545678138733,116.074996948242,29.4599990844727,0.686886727809906,-0.360495567321777,0.169471442699432,0.0,0.0,0.117851130664349,0.0,6.0,0.0,0.0,0.0,,0.0,76.8942794799805,0.0,90.4861450195312,,217.020004272461,0.0,274.081451416016,,0.0,37.6082611083984,,0.363566845655441,,6.0,77.0,0.0277777779847383,-0.300491183996201,,0.0237628296017647,-0.0655243545770645,,2.0,0.0,10.6616563796997,,0.0,,0.0,,0.117646485567093,0.200000002980232,,254.719192504883,0.0,0.341699987649918,0.0,1.4008,0.0,90.0,,0.0,69.9869537353516,0.0,57.8448371887207,0.0,7.11111116409302,6.0,5.26585674285889,0.0,3.23966932296753,0.492799282073975,4.0,,2.0,7.11111111111111,2.0,0.0,2.0,3.2396694214876,,0.0,,5.16486310958862,2.0,0.0,0.333333343267441,,19.2583446502686,,0.0,0.231879234313965,1.0,2.65734648704529,0.0,10.5489377975464,0.420354038476944,0.0,1.0,1.69802534580231,0.226156309247017,9.99627590179443,1.56190598011017,0.111111111111111,1.0724231004715,0.0,12.3283681869507,0.901047587394714,0.0,,0.58222097158432,0.0,10.3283681869507,366.640869140625,9.0,0.937443673610687,0.347453951835632,4.66418409347534,1.06903564929962,0.0,391.148651123047,,1.0,0.0944031327962875,0.0136691089719534,0.117238402366638,466.898284912109,17.0,,,0.0226804614067078,0.320130944252014,352.550903320312,0.263501137495041,2.00999999046326,,0.0,8.8430757522583,137.953765869141,0.0,0.0,0.0,0.768120765686035,6.0,0.0,,0.205934926867485,0.636433184146881,29.46,0.0833333358168602,0.0,-0.100861392915249,,9.0,0.0,0.0,,0.526017606258392,0.0023791769053787,,0.142258897423744,0.5,-0.00613918621093035,0.116758890450001,0.047885574400425,-0.0500536113977432,,0.0,5.25000238418579,,,40.0,120.563659667969,,,,1.0,-99.6469268798828,,,,0.0,0.0,3.30192732810974,-21.7287578582764,7.40144920349121,15.9959182739258,9.0,5.65685415267944,,16.523494720459,5.6135048866272,0.0,1.0,0.0,0.0,,0.0,,6.0,,4.66280746459961,211.0498046875,8.0,11.8500003814697,0.0,34.6588,174.434524536133,,1.0,,1.06293475627899,0.0,,0.142576977610588,15.8795013427734,,,0.0,0.0,0.436047166585922,,0.0,39.2047996520996,0.0,,,5.0,,,0.0,
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,130.071929931641,0.0,0.0,10.5200395584106,2.41400003433228,-154.778671264648,5.0,-17.4393768310547,0.0,5.0,0.0,0.0,24.0,0.0,0.0,0.0,11.9222850799561,2.0,0.0,16.0,7.39966535568237,86.0,7.62540006637573,0.0,0.0,0.0,2.0,7.7590389251709,0.356705754995346,0.0,0.0,0.0,0.0,0.0,0.0,5.42431783676147,0.0,0.0,0.0,0.0,0.498465210199356,4.68657207489014,1.9916273355484,0.0,3.92355966567993,2.9832911491394,0.865123093128204,292.5299949646,62.6800003051758,2.06961703300476,-0.274255514144897,3.666170835495,0.0,0.0,1.42892241477966,1.0,4.0,0.0,0.0,1.0,3.0,0.0,96.8894271850586,0.0,-110.094360351562,0.0,201.070007324219,0.0,544.9453125,0.0,0.0279508493840694,53.0052757263184,0.0,0.620201408863068,1.0,6.0,183.0,0.117107070982456,-0.738006711006165,0.0,0.171335071325302,-0.0831534266471863,0.0,2.0,0.0,11.8088283538818,0.0,0.25,0.0,0.0,0.0,0.273438930511475,0.0,0.0,361.068328857422,0.0,3.94350004196167,0.0,3.1964,2.0,405.0,0.0,0.0,79.6533660888672,0.0,94.7832641601562,0.0,12.4567470550537,7.0,6.83479976654053,0.0,4.34911251068115,2.35380864143372,4.0,0.0,4.0,12.4567474048443,2.48828125,0.353553384542465,4.0,4.3491124260355,0.0,0.36982524394989,0.0,10.6995363235474,2.48828125,0.0,4.24264049530029,0.0,30.6511726379395,0.0,1.15470051765442,0.211568489670753,0.0,6.04374742507935,2.0,47.1749382019043,0.471969157457352,0.0,0.0,7.10094261169434,0.187055215239525,27.6350154876709,1.96782827377319,0.117647058823529,3.29388976097107,0.0,75.3890151977539,3.06982517242432,0.0,0.0,2.54415130615234,0.0,42.1041107177734,1365.7646484375,17.0,5.29395484924316,1.84061539173126,39.1493873596191,8.15641498565674,0.0,1611.15539550781,0.0,2.0,0.354898929595947,0.0337355136871338,0.988258898258209,2272.47412109375,20.0,0.0,0.0,0.641666293144226,0.334406942129135,1974.83276367188,0.277622014284134,1.67999994754791,0.0,0.0,19.7385005950928,1635.98510742188,3.0,0.0,0.0,0.788431525230408,6.0,0.0641500279307365,0.0,0.436678647994995,0.37979856133461,62.68,0.347716152667999,0.0,-0.261816471815109,0.0,17.0,0.0,0.0,0.0,0.451940089464188,0.110318750143051,0.0,0.615596115589142,0.428571432828903,0.0260087978094816,15.5511922836304,0.0325892977416515,-0.228164657950401,0.0,0.0,8.1973123550415,1.0,0.0,86.0,284.026062011719,0.0,2.0,0.0,0.75,-337.975891113281,0.0,0.0,0.0,3.0,0.0,3.96540641784668,-38.0807571411133,13.2208757400513,34.9710578918457,17.0,6.87156677246094,0.0,35.9833793640137,0.0,0.0,1.0,0.0,0.730296730995178,0.0,0.0,0.0,6.0,0.0,5.88453102111816,173.931686401367,11.0,11.9985370635986,0.0,62.6032,206.969451904297,0.0,0.0,0.0,1.24387335777283,0.0,0.0,3.46349477767944,14.9245204925537,0.0,0.0,0.892755091190338,0.103087343275547,0.229636758565903,0.0,0.0,69.4048004150391,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.0,114.06974029541,0.0,0.0,13.3968467712402,0.137999996542931,-290.522094726562,2.0,-25.2505207061768,0.200000002980232,5.64385604858398,0.0,0.0,46.0,0.0,0.0,0.0,18.1898708343506,3.0,0.200000002980232,25.0,11.9012327194214,134.0,4.66237497329712,0.0,1.0,3.2093026638031,1.0,10.8681240081787,0.360632508993149,0.0,0.0,0.0,0.0,3.49456715583801,1.0,10.0932712554932,0.0,0.0,0.0,0.63245552778244,0.538406848907471,7.70803689956665,2.33882617950439,0.0,5.21671295166016,3.05313563346863,0.67370331287384,326.198991775513,96.3000030517578,3.9629693031311,-0.392007738351822,3.0152735710144,0.0,0.0,2.98981118202209,1.0,2.0,6.0,0.0,3.0,0.0,4.0,155.826354980469,0.0,264.547027587891,0.0,1900.06994628906,0.0,1599.16149902344,0.0,0.127240225672722,67.0233840942383,0.0,0.289336502552032,1.0,0.0,396.0,0.225366085767746,-0.736905813217163,0.0,0.301487296819687,-0.064047634601593,0.0,0.0,2.0,32.8717613220215,0.0,1.28049027919769,0.0,0.0,0.0,0.473892062902451,1.90000247955322,0.0,472.063690185547,0.0,0.235100001096725,0.0,0.2374,3.0,1297.0,0.0,5.0,280.176177978516,0.0,713.575500488281,0.0,19.7530860900879,9.0,16.8327941894531,0.0,7.93499994277954,2.11449432373047,0.0,0.0,6.0,19.7530864197531,3.70408153533936,0.117851130664349,6.0,7.935,0.0,0.975561857223511,0.0,14.2337827682495,3.70408163265306,0.16666667163372,7.17539262771606,0.0,52.9282379150391,0.0,2.47687101364136,0.248174592852592,3.0,8.3823356628418,5.0,30.0068016052246,0.436899334192276,0.0,3.0,6.64001226425171,0.286925911903381,30.1552925109863,3.84390258789062,0.037037037037037,5.20849990844727,0.0,45.8666915893555,6.14030265808105,1.0,0.0,3.59655332565308,0.0,55.0207138061523,1778.20104980469,27.0,9.12922191619873,2.1889111995697,53.9104270935059,10.1778497695923,0.0,2116.36743164062,0.0,1.0,2.11416697502136,0.157810792326927,1.39405238628387,3054.9130859375,48.0,0.0,0.0,0.880340337753296,0.166447475552559,3172.7265625,0.11800279468298,2.67000007629395,0.0,0.0,52.4474067687988,3077.3896484375,7.0,0.0,2.0,0.751825392246246,0.0,0.19245009124279,0.0,0.852550268173218,0.710663497447968,97.5,0.383276641368866,1.0,-0.433201193809509,0.0,27.0,0.0,2.0,2.0,1.80997562408447,-0.023308115079999,0.0,0.594116032123566,0.333333343267441,0.0416607372462749,0.0552720092236996,0.0426961779594421,0.0394603759050369,0.0,0.0,7.43877744674683,0.0,0.0,134.0,181.671524047852,0.0,2.0,0.0,0.5,-462.695831298828,0.0,0.0,0.0,0.0,0.0,6.79064464569092,-40.2148742675781,10.6020040512085,16.0066509246826,27.0,17.0301761627197,0.0,126.296607971191,0.0222661718726158,0.0,1.0,0.0,2.16097092628479,0.0,0.0,0.0,0.0,0.0,4.92150735855103,446.218536376953,5.0,11.9884386062622,0.0,87.1925,1136.46569824219,0.0,2.0,2.0,1.4491982460022,2.0,0.0,1.03051054477692,26.8085060119629,0.0,0.0,0.0395284704864025,0.255121737718582,0.153866082429886,0.0,0.0,88.9273986816406,0.0263523142784834,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,34.6472511291504,0.0,0.0,4.08517837524414,0.920000016689301,-32.335865020752,6.0,-8.0653829574585,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,6.0,2.77005553245544,20.0,13.4438934326172,0.0,0.0,1.0,2.0,2.18252205848694,0.294877767562866,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.866025388240814,0.0,0.0,0.0,0.0,0.562925755977631,0.577350258827209,0.0322748608887196,0.0,0.0,0.0322748608887196,0.56314617395401,82.0379981994629,53.310001373291,0.0,-0.345390141010284,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,114.704429626465,0.0,76.164306640625,0.0,114.029998779297,0.0,283.776519775391,0.0,0.0,41.4473152160645,0.0,0.374754905700684,0.0,0.0,31.0,0.0,-0.349754273891449,0.0,0.0,-0.0872375518083572,0.0,0.0,0.0,9.56844902038574,0.0,0.0,0.0,0.0,0.0,0.378064930438995,0.5,0.0,189.356582641602,0.0,0.821900010108948,0.0,0.5157,0.0,32.0,0.0,2.0,57.805850982666,0.0,53.9495086669922,0.0,6.0,4.0,4.5371298789978,0.0,3.20000004768372,0.40824830532074,0.0,0.0,3.0,6.0,5.33333349227905,0.0,3.0,3.2,0.0,0.0,0.0,3.56256866455078,5.33333333333333,0.0,0.0,0.0,12.6515512466431,0.0,0.0,0.377241492271423,2.0,1.67351281642914,1.0,7.90892601013184,0.42555296421051,0.0,2.0,0.738165259361267,0.236482247710228,6.16246128082275,0.966072201728821,0.4,0.281056076288223,0.0,7.21349287033081,0.288675129413605,0.0,0.0,0.136718511581421,0.0,3.49827718734741,139.028106689453,5.0,0.288675129413605,0.0,2.49827718734741,0.0,0.0,124.140464782715,0.0,2.0,0.535639047622681,0.131117656826973,0.0,112.48445892334,13.0,0.0,0.0,0.0,0.224300056695938,67.5381774902344,0.295053899288177,1.46000003814697,0.0,0.0,4.39708757400513,37.2463722229004,3.0,0.0,1.0,0.622758507728577,0.0,0.0,0.0,0.251423269510269,0.625245094299316,53.31,0.0,0.0,-0.215733915567398,0.0,5.0,0.0,0.0,1.0,0.583533763885498,0.121631443500519,0.0,0.0,0.5,-0.0234279092401266,0.675519585609436,0.049074936658144,-0.00818125810474157,0.0,0.0,2.58346724510193,0.0,0.0,20.0,113.948356628418,0.0,0.0,0.0,1.0,-106.346641540527,0.0,0.0,0.0,0.0,0.0,0.0,-26.5255393981934,5.3898344039917,15.9982585906982,5.0,0.5,1.0,9.81912231445312,2.21769237518311,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.96614265441895,190.112655639648,4.0,11.9965486526489,0.0,21.9815,177.429870605469,0.0,2.0,1.0,1.36654365062714,2.0,0.0,0.0456435456871986,14.9217748641968,0.0,0.0,0.0,0.0,0.349160969257355,0.0,0.0,19.8181991577148,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,35.8482437133789,0.0,0.0,2.71386790275574,0.319999992847443,-12.3738126754761,4.0,-6.58032274246216,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,46.7599716186523,0.0,0.0,1.41421353816986,0.0,1.0,0.312460422515869,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.47959977388382,0.0,0.0,0.0,0.0,0.0,0.749796628952026,50.0399990081787,23.7900009155273,0.0,-0.426043748855591,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,62.7042274475098,0.0,100.756866455078,0.0,24.0100002288818,0.0,111.434829711914,0.0,0.0,37.3526382446289,0.0,0.34395158290863,0.0,0.0,14.0,0.0,-0.118722483515739,0.0,0.0,-0.0631359368562698,0.0,0.0,0.0,3.93962097167969,0.0,0.0,0.0,0.0,0.0,0.644644141197205,0.0,0.0,260.134246826172,0.0,0.635500013828278,1.0,0.69598,1.0,10.0,0.0,0.0,68.3764343261719,0.0,23.6016368865967,0.0,4.0,3.0,5.47854566574097,0.0,3.0,0.0,0.0,0.0,1.0,4.0,4.0,0.0,1.0,3.0,0.0,0.0,0.0,2.23167061805725,4.0,0.0,0.0,0.0,8.38037872314453,0.0,0.0,0.194227859377861,0.0,0.920530200004578,0.0,4.35998821258545,0.359905958175659,0.0,0.0,0.333223581314087,0.261642813682556,3.16618514060974,0.710064113140106,0.0,0.0912870913743973,0.0,2.16618514060974,0.0,1.0,0.0,0.0,0.0,1.16618525981903,80.1797943115234,3.0,0.0,0.0,0.0,0.0,0.0,62.993824005127,0.0,0.0,4.61337745782942e-10,1.69992700471688e-10,0.0,38.3469696044922,7.0,0.0,0.0,0.0,0.303767889738083,15.285120010376,0.416630834341049,1.67999994754791,0.0,0.0,1.42282915115356,0.0,1.0,0.0,0.0,0.805772125720978,0.0,0.0,0.0,0.097551591694355,0.65604841709137,23.79,0.0,0.0,-0.0246754568070173,0.0,3.0,0.0,1.0,0.0,0.226449608802795,-0.0208298843353987,0.0,0.0,0.333333343267441,-0.00327045749872923,0.403860241174698,0.0525647662580013,0.0,1.0,0.0,2.00380396842957,0.0,0.0,10.0,111.040802001953,0.0,0.0,0.0,0.5,-38.3281860351562,0.0,0.0,0.0,0.0,0.0,1.0,-20.3827095031738,5.33800506591797,14.0499544143677,3.0,0.0,0.0,4.13669729232788,28.2096347808838,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.51580190658569,211.797668457031,4.0,11.9530916213989,1.0,15.81,73.1066436767578,0.0,0.0,0.0,1.48414981365204,3.0,0.0,0.0,16.9699287414551,0.0,0.0,0.0,0.0,0.745722830295563,0.0,0.0,16.2707004547119,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,63.5803642272949,0.0,0.0,3.01246571540833,2.57599997520447,-35.8821449279785,6.0,-8.97053623199463,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,6.0,2.64273452758789,22.0,13.8313856124878,0.0,0.0,0.0,1.0,2.48803377151489,0.23259262740612,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.687969028949738,0.0,1.94381725788116,0.0,0.0,0.0,0.592591524124146,165.833995819092,0.0,0.0,-0.173516392707825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,-194.176345825195,0.0,19.0400009155273,0.0,153.781265258789,0.0,0.0,36.1329002380371,0.0,0.85630202293396,0.0,0.0,24.0,0.0,-0.483261704444885,0.0,0.0,-0.120815426111221,0.0,0.0,2.0,3.86641407012939,0.0,0.0,0.0,0.0,0.0,0.484001576900482,0.0,0.0,272.488403320312,0.0,2.39919996261597,0.0,2.5938,0.0,29.0,0.0,2.0,10.6695623397827,0.0,6.02146291732788,0.0,6.0,3.0,0.875259459018707,0.0,2.22222232818604,0.666666686534882,0.0,0.0,0.0,6.0,3.0,0.0,0.0,2.22222222222222,0.0,0.333333343267441,0.0,5.69027423858643,3.0,0.0,1.0,0.0,13.5735864639282,0.0,0.0,0.0,0.0,2.95194792747498,0.0,36.8510131835938,0.707129895687103,0.0,0.0,2.99647283554077,0.287053763866425,12.8069496154785,0.864739656448364,0.2,1.71428573131561,0.0,29.2324562072754,1.33333337306976,0.0,0.0,0.0,0.0,34.8510131835938,362.415679931641,5.0,0.0,0.0,0.0,0.0,0.0,350.808044433594,0.0,1.0,0.721199631690979,0.239405080676079,0.0,342.378082275391,8.0,0.0,0.0,0.0,0.105155862867832,172.777877807617,0.354643374681473,1.24000000953674,0.0,0.0,2.8860342502594,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.20918470621109,0.143697962164879,0.0,0.0,0.0,-0.0697282329201698,0.0,5.0,0.0,0.0,0.0,0.0810972228646278,-0.104592353105545,0.0,0.0,0.333333343267441,0.0697282329201698,5.75616073608398,0.0117880180478096,0.0,0.0,0.0,1.42652654647827,0.0,0.0,22.0,233.332366943359,0.0,0.0,0.0,0.5,-131.683212280273,0.0,0.0,0.0,4.0,0.0,0.0,-32.9208030700684,9.74158191680908,34.9720077514648,5.0,0.0,0.0,6.78815317153931,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.56798601150513,39.1560249328613,0.0,11.998706817627,0.0,30.988,22.0980529785156,0.0,0.0,0.0,1.87910056114197,2.0,0.0,0.857142865657806,3.21209812164307,0.0,0.0,0.0,0.551020383834839,0.25,0.0,0.0,30.7637996673584,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,18.4687366485596,0.0,0.0,3.32795691490173,0.583999991416931,-9.67004585266113,4.0,-3.42581915855408,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.333333343267441,4.0,1.91421353816986,10.0,16.9300098419189,0.0,0.0,0.0,1.0,1.0,0.039202619343996,1.0,0.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.540389835834503,0.0,0.0,0.0,0.0,0.0,0.49215430021286,52.0359992980957,24.0599994659424,0.0,-0.30096098780632,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.008846282959,0.0,129.787857055664,0.0,109.019996643066,0.0,140.18879699707,0.0,0.0,25.7836093902588,0.0,0.25762814283371,0.0,0.0,14.0,0.0,-0.134891539812088,0.0,0.0,-0.0477881878614426,0.0,0.0,0.0,8.74565601348877,0.0,0.0,0.0,0.0,0.0,0.394258171319962,0.0,0.0,218.73649597168,0.0,-0.63620001077652,0.0,-0.6598,0.0,10.0,0.0,0.0,53.2188339233398,0.0,27.8648509979248,0.0,4.0,3.0,3.47762250900269,0.0,3.0,0.0,0.0,0.0,2.0,4.0,4.0,0.0,2.0,3.0,0.0,0.0,0.0,3.0,4.0,0.0,0.0,0.0,11.0543441772461,0.0,0.0,0.183042749762535,2.0,1.25,0.0,4.71997594833374,0.566699981689453,0.0,2.0,0.5,0.193015590310097,3.69235849380493,0.642347574234009,0.333333333333333,0.25,0.0,2.33237051963806,0.0,0.0,0.0,0.0,0.0,1.0,96.5375137329102,3.0,0.0,0.0,0.0,0.0,0.0,75.2305450439453,0.0,1.0,0.508402109146118,0.152767032384872,0.0,47.8227005004883,12.0,0.0,0.0,0.0,0.240663021802902,20.8609142303467,0.268374055624008,1.46000003814697,0.0,0.0,2.83199167251587,0.0,2.0,0.0,0.0,0.816957235336304,0.0,0.0,0.0,0.0673389583826065,0.74237185716629,24.06,0.0,0.0,-0.0168347395956516,0.0,3.0,0.0,0.0,0.0,0.388698488473892,-0.0336694791913033,0.0,0.0,0.333333343267441,0.0168347395956516,0.404750436544418,0.0485108159482479,0.0,0.0,0.0,2.17720723152161,0.0,0.0,10.0,68.9787368774414,0.0,0.0,0.0,0.5,-36.1165809631348,0.0,0.0,2.0,0.0,0.0,0.0,-12.7950649261475,5.2450270652771,14.0092763900757,3.0,0.0,0.0,6.87096118927002,6.13884115219116,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.54363441467285,198.7666015625,2.0,11.9938325881958,0.0,18.1194,104.072212219238,0.0,2.0,0.0,1.50134801864624,0.0,0.0,0.0,12.9885444641113,0.0,0.0,0.0,0.0,0.497684478759766,0.0,0.0,17.9934005737305,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.0,165.470108032227,0.0,0.0,13.8173770904541,1.61300003528595,-305.654663085938,0.0,-28.9217567443848,0.0,5.58496236801147,0.0,0.0,44.0,0.0,0.0,0.0,16.7338409423828,4.0,0.0,24.0,11.6090278625488,134.0,6.88440275192261,0.0,1.0,0.0,2.0,10.7621765136719,0.295191198587418,0.0,0.0,2.0,0.0,0.0,0.0,9.46805286407471,0.0,0.0,0.0,0.0,0.38110089302063,8.2356071472168,1.69828367233276,0.0,7.29465103149414,2.65164566040039,0.688110589981079,304.215991973877,66.7600021362305,5.15149354934692,-0.361399173736572,3.36120462417603,0.0,0.0,3.75248956680298,1.0,14.0,0.0,0.0,1.0,0.0,0.0,195.447982788086,0.0,85.2477569580078,0.0,1129.0400390625,0.0,1144.28747558594,0.0,0.0255155190825462,80.3839492797852,0.0,0.43119353055954,0.0,18.0,394.0,0.148728296160698,-0.796496212482452,0.0,0.193665519356728,-0.0753663256764412,0.0,6.0,0.0,18.178897857666,0.0,0.348119169473648,0.0,0.0,0.0,0.421114474534988,0.721124768257141,0.0,424.02685546875,0.0,1.92560005187988,0.0,3.5601,1.0,1164.0,0.0,0.0,218.278961181641,0.0,403.202606201172,0.0,17.4156379699707,10.0,20.8740787506104,0.0,6.95749998092651,1.80543994903564,12.0,0.0,4.0,17.4156378600823,3.02140307426453,0.0680413842201233,4.0,6.9575,0.0,0.611773610115051,0.0,12.6391267776489,3.02140309155767,0.0958191603422165,6.37087631225586,0.0,47.7431030273438,0.0,3.86431336402893,0.315505921840668,2.0,7.52967071533203,1.0,27.0978755950928,0.416411280632019,0.0,2.0,5.71003770828247,0.413236081600189,28.6604595184326,5.7098388671875,0.0740740740740741,4.31972551345825,0.0,43.763298034668,4.69902896881104,0.0,0.0,3.20492029190063,0.0,48.317195892334,1788.55285644531,27.0,8.4784049987793,2.32557106018066,47.9851036071777,13.1987810134888,0.0,2205.14819335938,0.0,2.0,2.02137470245361,0.146292224526405,1.33225119113922,3354.70263671875,38.0,0.0,0.0,0.825172066688538,0.0803537666797638,3632.486328125,0.159760817885399,3.22000002861023,0.0,0.0,58.595157623291,3387.58374023438,2.0,0.0,0.0,0.684494078159332,18.0,0.0680413842201233,0.0,0.378451496362686,0.56880646944046,66.76,0.492833852767944,0.0,-0.21822714805603,0.0,27.0,0.0,0.0,1.0,1.0506933927536,0.0759906694293022,0.0,0.861536383628845,0.5,-0.0209609065204859,3.70793533325195,0.0543951243162155,0.00423676846548915,0.0,0.0,6.08616352081299,0.0,0.0,134.0,267.113525390625,0.0,1.0,0.0,1.0,-493.409362792969,0.0,0.0,0.0,0.0,0.0,17.0366878509521,-46.6875419616699,13.1256303787231,15.9979343414307,27.0,25.5196952819824,0.0,142.657363891602,1.26108980178833,0.0,1.0,0.0,4.62402105331421,0.0,0.0,0.0,18.0,0.0,4.90078210830688,352.361297607422,9.0,11.8500003814697,0.0,87.9531,650.878112792969,0.0,2.0,2.0,1.21862661838531,0.0,0.0,0.717335224151611,33.6964111328125,0.0,0.0,0.0255155190825462,0.190074488520622,0.195106759667397,0.0,0.0,99.7927017211914,0.0243760403245687,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.0,56.1888084411621,0.0,0.0,7.00986862182617,0.665000021457672,-57.9909782409668,4.0,-9.63551044464111,0.0,4.32192802429199,1.0,0.0,11.0,0.0,0.0,0.0,7.39734125137329,1.0,0.0,10.0,4.8425350189209,44.0,10.0262460708618,0.0,0.0,0.0,1.0,3.78362226486206,0.185020476579666,0.0,0.0,0.0,0.0,0.0,0.0,3.09851837158203,0.0,0.0,0.0,0.0,0.588460505008698,2.03653573989868,0.257363170385361,0.0,1.41711032390594,0.257582873106003,0.817751407623291,128.089997291565,58.6100006103516,0.569035589694977,-0.343465089797974,0.206043154001236,0.0,0.0,0.319035589694977,0.0,5.0,0.0,0.0,0.0,0.0,0.0,85.8530654907227,0.0,78.6513900756836,0.0,234.029998779297,0.0,388.939117431641,0.0,0.0,49.7541389465332,0.0,0.395646899938583,0.0,6.0,90.0,0.0320750139653683,-0.408336639404297,1.0,0.0160375069826841,-0.0678473114967346,0.0,1.0,0.0,8.08565616607666,0.0,0.0,0.0,0.0,0.0,0.465403616428375,0.0,0.0,290.999114990234,0.0,0.530700027942657,0.0,0.8649,1.0,121.0,0.0,0.0,85.8287582397461,0.0,88.5815811157227,1.0,8.10000038146973,6.0,9.11444664001465,0.0,4.0,0.402368932962418,5.0,0.0,3.0,8.1,2.28571438789368,0.0,3.0,4.0,0.0,0.117851130664349,0.0,5.35852861404419,2.28571428571429,0.0,1.0,0.0,20.656343460083,0.0,0.0,0.227816298604012,2.0,2.86609601974487,1.0,11.4944448471069,0.558958828449249,0.0,1.0,1.81873166561127,0.231034100055695,10.8582649230957,1.61951875686646,0.1,1.15427267551422,0.0,13.2179288864136,1.08925569057465,0.0,0.0,0.661759674549103,0.0,12.7162055969238,460.383422851562,10.0,1.33925569057465,0.377105087041855,8.32892513275146,1.37377345561981,0.0,494.198852539062,0.0,1.0,0.811546325683594,0.11577196419239,0.106610611081123,588.390625,18.0,0.0,0.0,0.0430331490933895,0.239895448088646,489.249664306641,0.212690487504005,1.89999997615814,0.0,0.0,12.4456844329834,271.269897460938,3.0,0.0,1.0,0.77218371629715,6.0,0.0,0.0,0.0999792814254761,0.604353129863739,58.61,0.102062076330185,0.0,-0.0604820139706135,0.0,10.0,0.0,0.0,0.0,0.623736798763275,0.0150372451171279,0.0,0.0589255653321743,0.5,-0.00462723290547729,0.281642496585846,0.0641783028841019,7.84504300099798e-05,0.0,0.0,4.57880353927612,0.0,0.0,44.0,149.100402832031,0.0,0.0,0.0,1.0,-153.882553100586,0.0,0.0,0.0,0.0,0.0,6.08364343643188,-25.5684070587158,8.58138084411621,15.9949178695679,10.0,4.74510288238525,0.0,25.4735412597656,5.06744575500488,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.74516582489014,227.75178527832,10.0,11.8500003814697,0.0,39.7952,235.056564331055,0.0,2.0,1.0,1.61282300949097,0.0,0.0,0.133333340287209,24.185733795166,0.0,0.0,0.0,0.0166666675359011,0.332759171724319,0.0,0.0,43.4962005615234,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.0,131.888442993164,0.0,0.0,15.6340713500977,1.75199997425079,-150.231948852539,5.0,-14.030800819397,0.0,5.16992521286011,0.0,0.0,29.0,0.0,0.0,0.0,12.6983060836792,4.0,0.0,18.0,8.66470336914062,98.0,5.26808834075928,0.0,0.0,1.26940941810608,2.0,8.04429340362549,0.227203205227852,0.0,1.0,0.0,0.0,1.4816472530365,1.0,7.00023889541626,0.0,0.0,0.0,0.0,0.538561582565308,5.66181039810181,1.22168064117432,0.0,4.6181435585022,1.7175041437149,0.839925944805145,226.169994354248,40.5400009155273,3.27479839324951,-0.301107108592987,1.9637246131897,0.0,0.0,2.62443423271179,0.0,8.0,1.0,0.0,0.0,0.0,1.0,87.9644470214844,0.0,98.002197265625,0.0,783.030029296875,0.0,643.497375488281,0.0,0.0441941730678082,46.8155784606934,0.0,0.413260966539383,1.0,12.0,276.0,0.153896108269691,-0.470738768577576,0.0,0.218667790293694,-0.0439642928540707,0.0,5.0,0.0,15.8296909332275,0.0,0.333333343267441,0.0,0.0,0.0,0.189558073878288,0.0,0.0,476.961059570312,0.0,0.948599994182587,0.0,3.1085,1.0,590.0,0.0,1.0,187.252380371094,0.0,213.296112060547,0.0,13.0050001144409,9.0,12.4165134429932,0.0,5.17479181289673,1.29794895648956,7.0,0.0,2.0,13.005,2.40000009536743,0.0,3.0,5.17479191438763,0.0,0.480313450098038,0.0,10.0512342453003,2.4,0.0,5.9316611289978,0.0,37.7723083496094,0.0,0.0,0.155709818005562,0.0,5.87382888793945,1.0,19.9089260101318,0.451553165912628,0.0,1.0,4.50619506835938,0.128086224198341,21.2179279327393,2.00250911712646,0.1,3.32010507583618,0.0,31.0482978820801,3.42143082618713,0.0,0.0,2.44508051872253,0.0,31.4352073669434,1214.70654296875,20.0,5.02519607543945,1.68647444248199,24.660737991333,6.83550786972046,0.0,1457.87768554688,0.0,2.0,0.523740470409393,0.0334999412298203,1.01064896583557,2120.61108398438,31.0,0.0,0.0,0.663553297519684,0.378810375928879,1998.58044433594,0.209171205759048,2.77999997138977,0.0,0.0,34.1624221801758,1520.55810546875,1.0,0.0,0.0,0.844290196895599,12.0,0.0785674229264259,0.0,0.167921483516693,0.586739063262939,43.37,0.37359693646431,0.0,-0.0559106990695,0.0,20.0,0.0,0.0,0.0,0.668344795703888,-0.0341699831187725,0.0,0.619346439838409,0.444444447755814,0.0136532988399267,0.899841964244843,0.0389060638844967,-0.0104576088488102,0.0,0.0,13.1078214645386,0.0,0.0,98.0,233.461654663086,0.0,1.0,0.0,0.800000011920929,-265.932342529297,0.0,0.0,0.0,0.0,0.0,9.72837352752686,-24.8365497589111,10.1284475326538,15.9959230422974,20.0,17.9952964782715,0.0,63.5439109802246,5.2889986038208,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.40842008590698,331.463836669922,16.0,11.8500003814697,0.0,71.211,377.565032958984,0.0,1.0,1.0,1.17967283725739,2.0,0.0,0.564284384250641,21.9790287017822,0.0,0.0,0.0,0.116837978363037,0.264260560274124,0.0,0.0,76.3904037475586,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0,94.2080764770508,0.0,0.0,5.6930513381958,2.0550000667572,-66.7010726928711,0.0,-12.4252595901489,0.0,4.32192802429199,1.0,0.0,13.0,0.0,0.0,0.0,7.72361469268799,0.0,0.0,10.0,4.60906076431274,48.0,8.56182765960693,0.0,0.0,0.0,0.0,4.39026069641113,0.139415115118027,0.0,0.0,0.0,0.0,0.0,0.0,3.34344482421875,0.0,0.0,0.0,0.0,0.493857949972153,2.35571956634521,0.952288031578064,0.0,1.30466866493225,1.34548366069794,0.600180268287659,192.431995391846,26.0200004577637,0.69780433177948,-0.299190670251846,1.3047057390213,0.0,0.0,0.111111111938953,0.0,6.0,0.0,0.0,0.0,3.0,0.0,20.2632732391357,0.0,-97.7304306030273,0.0,106.040000915527,0.0,274.672912597656,0.0,0.0,45.7287788391113,0.0,0.625958859920502,0.0,6.0,76.0,0.020833333954215,-0.443190485239029,0.0,0.0828964710235596,-0.0825587511062622,0.0,4.0,0.0,4.97282791137695,0.0,0.0,0.0,0.0,0.0,0.265526533126831,0.0,0.0,367.682647705078,0.0,1.3128000497818,0.0,3.229,0.0,110.0,0.0,0.0,56.2939567565918,0.0,39.8571662902832,0.0,8.10000038146973,5.0,5.31503248214722,0.0,2.93877553939819,0.952529728412628,2.0,0.0,1.0,8.1,1.75,0.0,1.0,2.93877551020408,0.0,0.272165536880493,0.0,7.1337308883667,1.75,0.0,3.53277564048767,0.0,20.8671722412109,0.0,0.0,0.0522322095930576,1.0,3.64421582221985,0.0,33.4982490539551,0.436081975698471,0.0,0.0,3.03394603729248,0.388675272464752,16.0213966369629,2.21274828910828,0.0,1.88746237754822,0.0,26.0427951812744,2.00613451004028,0.0,0.0,1.37034583091736,0.0,29.927339553833,691.164611816406,10.0,2.69851565361023,0.525758147239685,36.1596565246582,3.27736973762512,0.0,768.861328125,0.0,0.0,0.00792734138667583,0.00139245903119445,0.312152802944183,999.722778320312,14.0,0.0,0.0,0.0272772368043661,0.207449212670326,836.970642089844,0.175448760390282,1.67999994754791,0.0,0.0,7.72856140136719,367.911956787109,1.0,0.0,0.0,0.947767794132233,6.0,0.0,0.0,0.103236570954323,0.374041169881821,26.02,0.0555555559694767,0.0,-0.012208541855216,0.0,10.0,0.0,0.0,0.0,0.264828085899353,-0.0266903396695852,0.0,0.222222223877907,0.400000005960464,-0.0425612591207027,1.72344386577606,0.035315353423357,0.0172219071537256,0.0,0.0,3.47237586975098,0.0,0.0,48.0,242.838180541992,0.0,0.0,0.0,0.666666686534882,-171.933944702148,0.0,0.0,0.0,3.0,0.0,0.5,-32.0283317565918,9.72657775878906,34.9710578918457,10.0,5.11154460906982,0.0,13.4825229644775,5.62010192871094,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,6.44328546524048,145.10774230957,7.0,11.9985628128052,0.0,45.8844,102.738983154297,0.0,1.0,0.0,1.1954665184021,0.0,0.0,0.588477849960327,13.7004470825195,0.0,0.0,0.0,0.0944911167025566,0.422529369592667,0.0,0.0,48.6542015075684,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,27.1222763061523,0.0,0.0,8.08380031585693,1.5,-17.3926105499268,0.0,-2.88087391853333,0.0,4.32192802429199,1.0,0.0,13.0,0.0,0.0,0.0,7.72361469268799,3.0,0.766309440135956,10.0,4.60906076431274,48.0,8.63361835479736,0.0,0.0,2.44948983192444,0.0,4.380539894104,0.0673320740461349,0.0,0.0,0.0,0.0,5.42161178588867,3.0,3.42994904518127,0.0,0.0,0.0,0.0,0.659160614013672,2.10210156440735,1.01162731647491,0.0,1.57683420181274,0.882540822029114,0.509430050849915,122.105997085571,26.0200004577637,0.601579308509827,-0.302248537540436,1.17420744895935,0.0,0.0,0.111111111938953,0.0,3.0,0.0,0.0,0.0,0.0,0.0,18.3194122314453,0.0,210.628082275391,0.0,439.010009765625,0.0,231.447448730469,0.0,0.0,21.6732196807861,0.0,0.208208575844765,0.0,6.0,80.0,0.020833333954215,-0.133517205715179,0.0,0.0745281279087067,-0.0221154987812042,0.0,4.0,0.0,13.5516910552979,0.0,0.0,0.0,0.0,0.0,0.27522200345993,0.0,0.0,342.602905273438,0.0,1.54589998722076,0.0,2.194,0.0,111.0,0.0,3.0,103.142654418945,0.0,66.1419372558594,0.0,8.10000038146973,5.0,4.94147491455078,0.0,2.93877553939819,0.942809045314789,2.0,0.0,1.0,8.1,1.75,0.0,1.0,2.93877551020408,0.0,0.333333343267441,0.0,6.73205089569092,1.75,0.0,3.30192732810974,0.0,25.6083087921143,0.0,0.0,0.0507572144269943,1.0,3.44337558746338,0.0,10.3599882125854,0.584207713603973,0.0,0.0,2.79305505752563,0.330753862857819,10.1661853790283,2.673748254776,0.0,1.88237142562866,0.0,14.3323707580566,2.15380668640137,0.0,0.0,0.982852399349213,0.0,13.498556137085,575.280090332031,10.0,2.17273211479187,0.630813658237457,6.33237028121948,3.37359476089478,0.0,632.276123046875,0.0,0.0,0.211572408676147,0.0261723920702934,0.205973982810974,832.702697753906,23.0,0.0,0.0,0.0328614637255669,0.232305318117142,699.80517578125,0.19353649020195,2.33999991416931,0.0,0.0,15.5649728775024,288.913543701172,1.0,0.0,0.0,0.949242770671844,6.0,0.0,0.0,0.0189050417393446,0.791791439056396,26.02,0.0555555559694767,0.0,-0.00777870789170265,0.0,10.0,0.0,0.0,0.0,0.507749378681183,-0.00169519090559334,0.0,0.222222223877907,0.400000005960464,0.000671955232974142,2.38980674743652,0.0379340387880802,0.0014538960531354,0.0,0.0,5.19848012924194,0.0,0.0,48.0,75.1471252441406,0.0,0.0,0.0,0.666666686534882,-48.1893424987793,0.0,0.0,0.0,0.0,0.0,0.333333343267441,-7.98197746276855,8.58035278320312,14.0030784606934,10.0,5.65685415267944,0.0,26.5895080566406,4.01597547531128,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.95733261108398,285.775207519531,7.0,11.8900003433228,0.0,45.0654,183.258102416992,0.0,1.0,0.0,1.51859033107758,0.0,0.0,0.516346037387848,13.6912422180176,0.0,0.0,0.0,0.131445854902267,0.471282511949539,0.0,0.0,47.3516006469727,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,171.540283203125,0.0,0.0,6.48403644561768,3.16300010681152,-151.36735534668,3.0,-21.6158084869385,0.0,4.80735492706299,0.0,0.0,25.0,0.0,0.0,0.0,11.0414514541626,0.0,0.0,14.0,6.37478542327881,70.0,5.79693746566772,0.0,0.0,0.0,1.0,6.11695098876953,0.213407382369041,0.0,0.0,0.0,0.0,0.0,0.0,5.3014235496521,0.0,0.0,0.0,0.0,0.508661389350891,3.83057880401611,2.38675689697266,0.0,2.21158576011658,3.18857359886169,0.488642752170563,295.33599281311,34.1399993896484,1.1485595703125,-0.192789793014526,4.06783056259155,0.0,0.0,0.42459636926651,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,-314.232788085938,0.0,14.0799999237061,0.0,396.481262207031,0.0,0.0,55.7512855529785,0.0,0.849675238132477,0.0,6.0,128.0,0.015625,-0.749754428863525,0.0,0.0955731347203255,-0.107067659497261,0.0,6.0,0.0,3.35599994659424,0.0,0.5,0.0,0.0,1.0,0.151979625225067,0.0,0.0,449.320861816406,0.0,3.67490005493164,0.0,5.385,0.0,268.0,0.0,0.0,30.348949432373,0.0,26.7799472808838,0.0,12.0714282989502,6.0,3.43440723419189,0.0,4.24489784240723,1.4066948890686,0.0,0.0,2.0,12.0714285714286,2.02040815353394,0.0,0.0,4.24489795918367,0.0,0.683855593204498,0.0,9.93317699432373,2.02040816326531,0.0,9.12546539306641,0.0,24.1639995574951,0.0,0.0,0.0,0.0,4.92348861694336,0.0,54.4726943969727,0.422274947166443,0.0,0.0,4.0654501914978,0.390542566776276,25.0318050384521,2.53229212760925,0.0714285714285714,3.62600493431091,0.0,42.2883987426758,3.83057880401611,0.0,0.0,2.02002215385437,0.0,81.9136734008789,1083.04675292969,14.0,6.0276346206665,1.01001107692719,78.7167434692383,8.44773578643799,0.0,1269.25231933594,0.0,1.0,0.0862196311354637,0.0132972160354257,0.458130538463593,1798.45141601562,14.0,0.0,0.0,0.13349212706089,0.197120174765587,1833.33618164062,0.203607723116875,1.24000000953674,0.0,0.0,10.3402547836304,1116.6455078125,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.229722589254379,0.150324746966362,45.82,0.0370370373129845,0.0,0.0272514652460814,0.0,14.0,0.0,0.0,0.0,0.13264673948288,-0.0752719342708588,0.0,0.206568524241447,0.333333343267441,-0.122439339756966,13.5048904418945,0.0170113425701857,-0.0322349928319454,0.0,0.0,3.86552453041077,0.0,0.0,70.0,381.776824951172,0.0,2.0,0.0,0.5,-336.880310058594,0.0,0.0,0.0,5.0,0.0,0.0,-48.1077346801758,11.2744207382202,34.9729766845703,14.0,0.0,0.0,17.6682624816895,1.10134840011597,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.28521871566772,67.5440444946289,9.0,11.9985628128052,0.0,60.314,59.600944519043,0.0,0.0,0.0,1.08291602134705,0.0,0.0,0.801852881908417,7.64355134963989,0.0,0.0,0.0,0.394132077693939,0.143447697162628,0.0,0.0,30.9638004302979,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,92.8363647460938,0.0,0.0,2.75970983505249,2.64199995994568,-32.6620788574219,5.0,-10.9196281433105,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,5.0,2.27005553245544,16.0,31.9054126739502,0.0,0.0,0.0,0.0,1.80209517478943,0.223458230495453,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.57289046049118,0.0,0.420848786830902,0.0,0.0,0.0,0.601798951625824,130.380996704102,0.0,0.0,-0.144798561930656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,-91.9740829467773,0.0,5.03000020980835,0.0,136.281768798828,0.0,0.0,46.0650253295898,0.0,0.618719875812531,0.0,0.0,19.0,0.0,-0.217680633068085,0.0,0.0,-0.0727752670645714,0.0,0.0,0.0,2.35320711135864,0.0,0.0,0.0,0.0,0.0,0.676475048065186,0.0,0.0,387.357543945312,0.0,1.74279999732971,0.0,2.5017,2.0,18.0,0.0,0.0,57.2095108032227,0.0,20.1276893615723,0.0,5.0,3.0,6.92400789260864,0.0,2.25,0.40824830532074,0.0,0.0,0.0,5.0,4.0,0.0,0.0,2.25,0.0,0.0,0.0,4.47903060913086,4.0,0.0,0.0,0.0,10.7267932891846,0.0,0.0,0.0,0.0,2.07722210884094,1.0,28.1382598876953,0.508299887180328,0.0,0.0,1.62483763694763,0.39484977722168,9.85521221160889,1.08967077732086,0.0,0.742307484149933,0.0,17.5679664611816,0.40824830532074,0.0,0.0,0.0,0.0,17.4255065917969,250.480194091797,4.0,0.0,0.0,0.0,0.0,0.0,224.30989074707,0.0,0.0,1.04039887816043e-09,3.76995767936705e-10,0.0,188.053802490234,6.0,0.0,0.0,0.0,0.203862652182579,72.2740325927734,0.531400680541992,1.35000002384186,0.0,0.0,1.81979262828827,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0976628810167313,0.381280124187469,0.0,0.0,0.0,-0.0319355763494968,0.0,4.0,0.0,1.0,0.0,0.134143576025963,-0.0436616763472557,0.0,0.0,0.333333343267441,0.0267658121883869,3.03735184669495,0.0461459383368492,0.0,0.0,0.0,1.67003893852234,0.0,0.0,16.0,239.665817260742,0.0,0.0,0.0,0.5,-84.3202362060547,0.0,0.0,0.0,3.0,0.0,0.0,-28.1900482177734,8.80775833129883,34.9710578918457,4.0,1.0,0.0,4.57950258255005,29.078592300415,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.76899528503418,147.691741943359,2.0,11.998706817627,0.0,25.642,51.9615287780762,0.0,0.0,0.0,1.75766539573669,2.0,0.0,0.371153742074966,17.8749771118164,0.0,0.0,0.0,0.0,0.384534329175949,0.0,0.0,25.2621994018555,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,106.140403747559,0.0,0.0,6.77882194519043,-0.272000014781952,-194.413070678711,12.0,-26.1374988555908,0.0,4.58496236801147,0.0,0.0,16.0,0.0,0.0,0.0,9.72361469268799,0.0,0.0,12.0,5.54011106491089,50.0,6.10468912124634,0.0,0.0,0.0,5.0,4.48929786682129,0.11297070235014,0.0,0.0,0.0,0.0,0.0,0.0,3.91238260269165,0.0,0.0,0.0,0.0,0.528482139110565,1.7799928188324,1.00509333610535,0.0,0.753101885318756,1.10625565052032,0.721703469753265,295.869995117188,80.9199981689453,0.268245965242386,-0.389359951019287,1.08679091930389,0.0,0.0,0.0555555559694767,0.0,0.0,2.0,0.0,0.0,0.0,4.0,165.659225463867,0.0,-28.9426746368408,0.0,397.059997558594,0.0,817.827270507812,0.0,0.0,80.2074127197266,0.0,0.532410979270935,0.0,0.0,114.0,0.0,-0.975195467472076,0.0,0.0,-0.131108328700066,0.0,0.0,4.0,15.6984844207764,0.0,1.66881787776947,0.0,0.0,0.0,0.52447098493576,0.0,0.0,280.836059570312,0.0,-0.241999998688698,0.0,-0.7802,0.0,206.0,0.0,2.0,93.2176361083984,0.0,170.742950439453,0.0,12.0,7.0,9.67473411560059,0.0,5.61224508285522,0.856304705142975,0.0,0.0,4.0,12.0,3.515625,0.0,4.0,5.61224489795918,0.0,0.383276641368866,0.0,9.44039058685303,3.515625,0.0,3.96540641784668,0.0,27.8695163726807,0.0,0.0,0.371021211147308,4.0,5.6267523765564,0.0,101.614059448242,0.435623586177826,0.0,4.0,3.71944761276245,0.204858690500259,23.6337184906006,1.38870048522949,0.454545454545455,2.78131771087646,0.0,27.9620876312256,2.47916269302368,0.0,0.0,1.40377366542816,0.0,47.3452606201172,681.130615234375,11.0,2.86081576347351,0.695703029632568,41.906608581543,3.16954231262207,0.0,706.594787597656,2.0,5.0,1.04273819923401,0.153822928667068,0.35623100399971,827.613708496094,24.0,0.0,0.0,0.214285716414452,0.230988785624504,817.472778320312,0.114851489663124,1.46000003814697,0.0,0.0,12.0184459686279,606.471252441406,4.0,0.0,4.0,0.628978788852692,0.0,0.0,0.0,0.443036794662476,0.467589050531387,80.92,0.0,0.0,-0.026647724211216,0.0,11.0,0.0,0.0,0.0,0.856463849544525,-0.243061184883118,0.0,0.0,0.428571432828903,0.00106764759402722,0.0585639998316765,0.0485294386744499,0.00247908150777221,0.0,0.0,4.34738302230835,0.0,0.0,50.0,237.718978881836,0.0,0.0,0.0,0.75,-435.420196533203,0.0,0.0,0.0,2.0,0.0,0.200000002980232,-58.539249420166,8.9259614944458,78.91943359375,11.0,3.61440801620483,0.0,25.0925006866455,1.27799737453461,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.58353137969971,208.776306152344,0.0,11.9988508224487,0.0,51.6152,382.407073974609,0.0,4.0,4.0,1.48857665061951,6.0,0.0,0.382951110601425,21.6681652069092,0.0,0.0,0.0,0.0766553282737732,0.212026298046112,0.0,0.0,50.472599029541,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.0,129.190200805664,0.0,0.0,14.6765022277832,2.59800004959106,-133.142318725586,4.0,-14.7686672210693,0.0,5.08746290206909,0.0,0.0,25.0,0.0,0.0,0.0,11.8280630111694,4.0,0.0,17.0,8.23718357086182,92.0,12.0270595550537,0.0,0.0,1.26940941810608,1.0,7.67665481567383,0.137473955750465,0.0,0.0,0.0,0.0,1.4816472530365,1.0,6.07788133621216,0.0,0.0,0.0,0.0,0.541146636009216,5.5815896987915,1.02373147010803,0.0,4.52099752426147,1.57566940784454,0.889400243759155,210.170994758606,32.5900001525879,3.18392443656921,-0.348237693309784,1.79495334625244,0.0,0.0,2.46687150001526,0.0,8.0,1.0,0.0,0.0,0.0,1.0,93.6171188354492,0.0,128.740524291992,0.0,752.02001953125,0.0,594.384521484375,0.0,0.0441941730678082,50.9156112670898,0.0,0.388389676809311,0.0,12.0,261.0,0.153896108269691,-0.400271117687225,1.0,0.218667790293694,-0.0443996377289295,0.0,5.0,0.0,15.5316905975342,0.0,0.0,0.0,0.0,0.0,0.303184628486633,0.0,0.0,483.1240234375,0.0,1.9621000289917,0.0,3.8657,1.0,513.0,0.0,1.0,203.440155029297,0.0,209.663696289062,0.0,12.055401802063,9.0,14.5964603424072,0.0,4.93827152252197,1.21787130832672,7.0,0.0,2.0,12.0554016620499,2.419753074646,0.0,2.0,4.93827160493827,0.0,0.191638320684433,0.0,9.64298629760742,2.41975308641975,0.0,5.9316611289978,0.0,36.9703102111816,0.0,0.0,0.162320867180824,1.0,5.69331121444702,1.0,18.1344566345215,0.480757772922516,0.0,1.0,4.33439064025879,0.143305718898773,19.6644630432129,2.10322666168213,0.0526315789473684,3.06816649436951,0.0,28.3841133117676,2.3773558139801,0.0,0.0,2.38791012763977,0.0,25.6644630432129,1155.05725097656,19.0,4.29504156112671,1.6376713514328,21.9965553283691,5.76007175445557,0.0,1376.18273925781,0.0,1.0,0.473139137029648,0.0322378687560558,0.970469951629639,1981.28759765625,30.0,0.0,0.0,0.622137665748596,0.368342310190201,1804.4970703125,0.21260978281498,2.89000010490417,0.0,0.0,32.1694984436035,1383.19506835938,2.0,0.0,1.0,0.837679147720337,12.0,0.0785674229264259,0.0,0.134301453828812,0.611610293388367,32.59,0.37359693646431,0.0,-0.0770390778779984,0.0,19.0,0.0,0.0,0.0,0.630320370197296,0.0131463687866926,0.0,0.628175258636475,0.444444447755814,0.00584734976291656,3.8498363494873,0.0438819229602814,-0.018114160746336,0.0,0.0,12.100136756897,0.0,0.0,92.0,224.00032043457,0.0,0.0,0.0,0.800000011920929,-230.852828979492,0.0,0.0,0.0,0.0,0.0,9.72837352752686,-25.6070976257324,10.0872745513916,15.9949188232422,19.0,17.9952964782715,0.0,58.8870735168457,8.07097244262695,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.78504514694214,352.740844726562,15.0,11.8500003814697,0.0,70.0818,363.531707763672,0.0,1.0,1.0,1.32508909702301,2.0,0.0,0.522997319698334,25.3085117340088,0.0,0.0,0.0,0.0797588974237442,0.337852209806442,0.0,0.0,74.8607025146484,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,47.2676467895508,0.0,0.0,6.05747699737549,2.47000002861023,-37.187801361084,9.0,-7.98553848266602,0.0,4.16992521286011,0.0,0.0,8.0,0.0,0.0,0.0,7.27602100372314,0.0,0.25,9.0,4.20190715789795,34.0,3.29303669929504,0.0,0.0,1.41421353816986,4.0,3.26254224777222,0.117217294871807,0.0,0.0,0.0,0.0,2.30940103530884,2.0,2.19858479499817,0.0,0.0,0.0,0.0,0.653939127922058,1.02022004127502,0.570414543151855,0.0,0.569035589694977,0.546750724315643,0.837581992149353,158.970995903015,9.22999954223633,0.117851130664349,-0.371339321136475,0.59486597776413,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,2.0,6.97732162475586,0.0,81.4141693115234,0.0,328.029998779297,0.0,276.035797119141,0.0,0.0,31.4064292907715,0.0,0.383977800607681,0.0,0.0,72.0,0.0,-0.302094370126724,0.0,0.0,-0.0648703649640083,0.0,0.0,2.0,15.8744840621948,0.0,0.0,0.0,0.0,0.0,0.371530711650848,0.0,0.0,343.878692626953,0.0,1.35950005054474,0.0,2.2576,0.0,100.0,0.0,4.0,75.8322982788086,0.0,59.6610260009766,0.0,9.0,6.0,3.0335967540741,0.0,4.83950614929199,0.577350258827209,0.0,0.0,1.0,9.0,4.5,0.0,1.0,4.83950617283951,0.0,0.0,0.0,7.24494934082031,4.5,0.0,0.5,0.0,23.7235164642334,0.0,0.0,0.0198865663260221,0.0,4.04616928100586,0.0,25.1999759674072,0.590658068656921,0.0,0.0,2.6831374168396,0.304987967014313,12.5676584243774,1.84745764732361,0.5,1.76840019226074,0.0,14.2318429946899,0.910683631896973,0.0,0.0,0.614792108535767,0.0,17.7674465179443,426.856536865234,8.0,0.902368903160095,0.372521251440048,9.90347480773926,0.922589004039764,0.0,417.704132080078,0.0,4.0,0.708562195301056,0.116973154246807,0.0874817743897438,441.519622802734,21.0,0.0,0.0,0.0,0.183529153466225,362.271209716797,0.0953378081321716,1.78999996185303,0.0,0.0,10.2588319778442,267.556091308594,1.0,0.0,0.0,0.980113446712494,0.0,0.0,0.0,0.268622517585754,0.616022169589996,9.23,0.0,0.0,-0.0949278473854065,0.0,8.0,0.0,0.0,1.0,0.484655171632767,-0.152585357427597,0.0,0.0,0.5,0.155173391103745,1.84824025630951,0.0246433634310961,-0.00501362141221762,0.0,0.0,3.50145721435547,0.0,0.0,34.0,134.720932006836,0.0,0.0,0.0,1.0,-105.991622924805,0.0,0.0,0.0,2.0,0.0,0.25,-22.7601585388184,8.07851314544678,34.9701538085938,8.0,2.30940103530884,0.0,20.8998527526855,0.179894730448723,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41761922836304,216.135101318359,0.0,11.9985628128052,0.0,41.449,170.044189453125,0.0,0.0,0.0,1.61612784862518,3.0,0.0,0.333333343267441,8.64627265930176,0.0,0.0,0.0,0.0,0.471962869167328,0.0,0.0,40.8679008483887,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0,84.9470138549805,0.0,0.0,9.83089351654053,-1.72200000286102,-242.901611328125,1.0,-28.8847312927246,0.0,5.08746290206909,0.0,0.0,27.0,0.0,0.0,0.0,12.5769853591919,0.0,0.0,17.0,8.04091262817383,88.0,3.73283791542053,0.0,0.0,0.0,2.0,7.34548091888428,0.17237862944603,0.5,0.0,1.0,0.0,0.0,0.0,6.39535140991211,0.0,1.0,0.0,0.0,0.52134782075882,5.02612113952637,1.15856325626373,0.0,3.58379697799683,1.46273601055145,0.800910890102386,232.110995292664,141.300003051758,2.41229176521301,-0.408791244029999,1.59013366699219,0.0,0.0,1.35123538970947,0.0,0.0,2.0,0.0,2.0,0.0,3.0,274.453247070312,0.0,163.338531494141,0.0,884.090026855469,0.0,1435.05529785156,0.0,0.0453609228134155,105.015808105469,0.0,0.337268233299255,1.0,0.0,240.0,0.115754850208759,-0.964401185512543,0.0,0.145443856716156,-0.114682108163834,0.0,0.0,5.0,22.707311630249,0.0,1.24381601810455,0.0,0.0,0.0,0.42685067653656,1.24080646038055,0.0,227.411087036133,0.0,-1.73510003089905,0.0,-2.9253,0.0,496.0,0.0,2.0,166.920791625977,0.0,477.301422119141,1.0,13.4320983886719,9.0,23.8189563751221,0.25,5.32544374465942,1.34810972213745,0.0,0.0,8.0,13.4320987654321,2.55999994277954,0.0,9.0,5.32544378698225,0.0,0.437684178352356,0.0,8.94528102874756,2.56,0.0,5.9316611289978,0.0,33.1586875915527,0.0,0.0,0.546867370605469,5.0,5.19533109664917,1.0,22.3122978210449,0.501257300376892,0.0,5.0,3.9709734916687,0.264844417572021,21.3220348358154,2.60365724563599,0.111111111111111,2.87000226974487,0.0,32.283260345459,3.43322372436523,0.0,0.0,1.90305685997009,0.0,35.1358375549316,907.697875976562,18.0,5.33153676986694,1.16443407535553,29.1673641204834,7.08817863464355,1.0,1070.31323242188,0.0,2.0,0.95729261636734,0.0973759442567825,0.610032260417938,1516.79711914062,33.0,0.0,0.0,0.29176852107048,0.228334724903107,1430.97229003906,0.0746685117483139,1.35000002384186,0.0,0.0,24.8194179534912,1107.89123535156,9.0,0.0,3.0,0.453132599592209,0.0,0.0785674229264259,0.0,0.764472544193268,0.662731766700745,144.71,0.326092690229416,0.0,-0.429035246372223,0.0,18.0,0.0,0.0,1.0,1.89504742622375,0.161953657865524,0.0,0.601661562919617,0.444444447755814,-0.234380409121513,3.01057195663452,0.0945692807435989,0.157591789960861,0.0,0.0,6.26994371414185,0.0,0.0,88.0,169.262893676758,0.0,0.0,0.0,0.800000011920929,-483.998565673828,0.0,0.0,2.0,0.0,0.0,0.200000002980232,-57.554859161377,9.42023468017578,16.0,18.0,4.27112150192261,1.0,50.2779083251953,2.42982769012451,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.30835771560669,332.601440429688,4.0,11.9962921142578,0.0,50.5509,951.056701660156,0.0,7.0,4.0,1.44945573806763,0.0,0.0,0.55485999584198,47.4609451293945,0.0,0.0,0.0,0.111196331679821,0.137538269162178,0.0,0.0,51.6804008483887,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.0,86.0283584594727,0.0,0.0,13.4779863357544,1.09800004959106,-136.055801391602,0.0,-18.8417625427246,0.0,5.0,2.0,0.0,24.0,0.0,0.0,0.0,11.7067422866821,2.0,0.0,16.0,7.57538747787476,82.0,7.26809167861938,0.0,0.0,0.0,1.0,7.05539989471436,0.194100216031075,0.0,0.0,2.0,0.0,0.0,0.0,5.94414329528809,0.0,0.0,0.0,0.0,0.559957563877106,4.03467750549316,0.852615058422089,0.0,3.39886808395386,0.868088901042938,0.76200532913208,204.143995285034,92.5,2.18593811988831,-0.359773725271225,0.989021480083466,0.0,0.0,1.32471287250519,0.0,10.0,0.0,0.0,0.0,0.0,0.0,155.527694702148,0.0,91.9425506591797,0.0,601.039978027344,0.0,732.732360839844,0.0,0.0,70.5585556030273,0.0,0.400776028633118,0.0,12.0,230.0,0.0481125228106976,-0.633836388587952,0.0,0.073350615799427,-0.0877771824598312,0.0,6.0,0.0,11.7984838485718,0.0,0.142857149243355,0.0,0.0,0.0,0.545746326446533,0.0,0.0,307.780456542969,0.0,-1.10399997234344,0.0,1.9292,0.0,440.0,0.0,0.0,128.626098632812,0.111111111938953,203.425094604492,0.0,12.4567470550537,9.0,13.8485918045044,0.0,5.10416650772095,1.27614235877991,6.0,0.0,4.0,12.4567474048443,2.83111119270325,0.0,4.0,5.10416666666667,0.0,0.416666656732559,0.0,8.51322937011719,2.83111111111111,0.0,5.26933193206787,0.0,32.9255142211914,0.0,0.0,0.335689544677734,4.0,4.75063180923462,0.0,18.268913269043,0.528474688529968,0.0,2.0,3.54718971252441,0.151738822460175,17.9965553283691,2.04513382911682,0.0588235294117647,2.39420700073242,0.0,25.9931087493896,3.11453151702881,0.0,0.0,1.44647336006165,0.0,27.100040435791,966.334899902344,17.0,3.48781371116638,0.996574282646179,17.660737991333,4.9586329460144,0.0,1112.6123046875,0.0,1.0,0.403968840837479,0.0299724899232388,0.502102375030518,1516.52697753906,28.0,0.0,0.0,0.245594993233681,0.363716512918472,1439.82458496094,0.137753054499626,2.33999991416931,0.0,0.0,27.8370380401611,983.597290039062,2.0,0.0,0.0,0.664310455322266,12.0,0.0,0.0,0.153069943189621,0.599223971366882,92.5,0.136082768440247,0.0,-0.0342711210250854,0.0,17.0,0.0,0.0,0.0,0.947686314582825,-0.0672850757837296,0.0,0.350732952356339,0.444444447755814,0.0277267191559076,1.21881604194641,0.0645157471299171,0.00826995726674795,0.0,0.0,11.028883934021,0.0,0.0,82.0,185.682800292969,0.0,0.0,0.0,0.800000011920929,-293.661560058594,0.0,0.0,0.0,0.0,0.0,5.46963167190552,-40.6678848266602,9.7813892364502,15.9959230422974,17.0,15.0080585479736,0.0,50.4267616271973,2.73654699325562,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.27607822418213,277.625366210938,16.0,11.8500003814697,0.0,64.0324,439.07080078125,0.0,4.0,2.0,1.63417851924896,0.0,0.0,0.462432771921158,29.8906707763672,0.0,0.0,0.0,0.070810928940773,0.226853340864182,0.0,0.0,69.7819976806641,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.0,73.2348403930664,0.0,0.0,15.570237159729,1.067999958992,-107.550498962402,7.0,-14.2545738220215,0.0,5.0,0.0,0.0,18.0,0.0,0.0,0.0,11.9662551879883,0.0,0.0909090936183929,16.0,7.61339235305786,72.0,6.61036157608032,0.0,0.0,2.53432321548462,6.0,6.64584970474243,0.206903293728828,0.0,0.0,0.0,0.0,1.77172791957855,2.0,4.2727255821228,0.0,0.0,0.0,0.0,0.540079236030579,3.63410830497742,0.433609813451767,0.0,2.32232642173767,0.541820108890533,0.829270720481873,206.135994911194,58.560001373291,1.4312196969986,-0.417630821466446,0.450009286403656,0.0,0.0,1.03165686130524,0.0,6.0,2.0,0.0,0.0,0.0,2.0,107.795890808105,0.0,197.529479980469,0.0,849.039978027344,0.0,725.498229980469,0.0,0.0,49.0432395935059,0.0,0.300078153610229,0.0,6.0,260.0,0.0277777779847383,-0.440685838460922,0.0,0.0252291187644005,-0.0584078058600426,0.0,2.0,1.0,22.1185188293457,0.0,0.25,0.0,0.0,0.0,0.359584599733353,0.251976311206818,0.0,386.220855712891,0.0,-0.351000010967255,0.0,1.7947,1.0,517.0,0.0,3.0,170.81770324707,0.0,250.857788085938,0.0,14.0625,11.0,9.97360897064209,0.0,7.34999990463257,1.10517168045044,4.0,0.0,4.0,14.0625,5.77777767181396,0.0,4.0,7.35,0.0,0.0,0.0,9.56467533111572,5.77777777777778,0.0,1.74020218849182,0.0,35.9614791870117,0.0,0.0,0.218202903866768,2.0,5.3227481842041,1.0,18.6833953857422,0.43217721581459,0.0,2.0,3.55871200561523,0.158400312066078,17.660737991333,2.46633052825928,0.375,1.92988407611847,0.0,23.0445728302002,1.40857458114624,0.0,0.0,1.28148639202118,0.0,20.1590156555176,782.694763183594,16.0,2.32139992713928,0.699812471866608,19.9886741638184,2.29936194419861,0.0,846.2294921875,0.0,6.0,0.516197681427002,0.033152848482132,0.357243090867996,1036.89685058594,33.0,0.0,0.0,0.205837965011597,0.356335133314133,936.106262207031,0.143079861998558,2.33999991416931,0.0,0.0,38.8163108825684,787.4296875,3.0,0.0,1.0,0.781797111034393,6.0,0.0,0.0,0.387063324451447,0.699921846389771,58.56,0.0833333358168602,0.0,-0.155296474695206,0.0,16.0,0.0,0.0,1.0,1.02788436412811,-0.00184348598122597,0.0,0.117851130664349,0.454545468091965,-0.111889742314816,0.123200997710228,0.0408666431903839,0.0677135810256004,0.0,0.0,12.5877084732056,0.0,0.0,72.0,148.243637084961,0.0,1.0,0.0,0.833333313465118,-217.706176757812,0.0,0.0,1.0,0.0,0.0,4.95188188552856,-28.8544330596924,8.79890060424805,15.998706817627,16.0,8.87303447723389,0.0,70.4121398925781,3.08608913421631,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.64147853851318,345.773101806641,10.0,11.9962186813354,0.0,62.5385,507.792083740234,0.0,2.0,1.0,1.33184111118317,4.0,0.0,0.406117677688599,20.1888065338135,0.0,0.0,0.0,0.0,0.267105460166931,0.0,0.0,65.0727005004883,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.0,80.3728103637695,0.0,0.0,13.8206872940063,0.264999985694885,-115.662635803223,0.0,-14.4565505981445,0.0,5.0,3.0,0.0,21.0,0.0,0.0,0.0,11.5436058044434,0.0,0.0,16.0,7.64786720275879,80.0,2.97375106811523,0.0,0.0,0.0,2.0,6.99524545669556,0.162237480282784,0.0,0.0,0.0,0.0,0.0,0.0,5.50887489318848,0.0,0.0,0.0,0.0,0.566549777984619,3.90935230255127,0.613253593444824,0.0,3.31661820411682,0.60065895318985,0.902016699314117,202.151995658875,87.2900009155273,1.87282335758209,-0.310134172439575,0.643736004829407,0.0,0.0,1.18877732753754,0.0,12.0,0.0,0.0,0.0,0.0,0.0,87.8262100219727,0.0,172.218933105469,0.0,660.039978027344,0.0,714.045654296875,0.0,0.0,58.8684005737305,0.0,0.326456308364868,0.0,12.0,257.0,0.0518340393900871,-0.469795644283295,0.0,0.0649764463305473,-0.0587192624807358,0.0,5.0,0.0,14.1476907730103,0.0,0.0,0.0,0.0,0.0,0.346937984228134,0.0,0.0,408.356964111328,0.0,-1.8309999704361,0.0,2.2255,0.0,474.0,0.0,0.0,165.824951171875,0.464158892631531,238.634811401367,0.0,12.4567470550537,10.0,14.7529582977295,0.0,5.55765581130981,1.16832792758942,7.0,0.0,4.0,12.4567474048443,3.49519896507263,0.0,4.0,5.55765595463138,0.0,0.16666667163372,0.0,8.6817512512207,3.49519890260631,0.0,2.94815921783447,0.0,33.890308380127,0.0,0.0,0.177003592252731,3.0,4.83367490768433,0.0,17.8544330596924,0.423876464366913,0.0,0.0,3.46182107925415,0.138928964734077,18.1627388000488,1.92009389400482,0.117647058823529,2.17405438423157,0.0,25.3254795074463,2.30230164527893,0.0,0.0,1.28828120231628,0.0,23.6854667663574,913.366271972656,17.0,2.67227935791016,0.85411274433136,15.7162055969238,3.68958640098572,0.0,1025.1259765625,0.0,2.0,0.865504622459412,0.0626238510012627,0.352294057607651,1340.40197753906,29.0,0.0,0.0,0.173916861414909,0.348835378885269,1194.51867675781,0.0862710773944855,2.33999991416931,0.0,0.0,32.4011764526367,822.327270507812,3.0,0.0,0.0,0.822996377944946,12.0,0.0,0.0,0.167521744966507,0.673543691635132,87.29,0.151374712586403,0.0,-0.058197483420372,0.0,17.0,0.0,0.0,1.0,0.969281017780304,-0.0253850612789392,0.0,0.326454192399979,0.5,-0.0238990858197212,3.35256099700928,0.059923205524683,-0.0223735794425011,0.0,0.0,11.0350885391235,0.0,0.0,80.0,161.982131958008,0.0,0.0,0.0,1.0,-233.104705810547,0.0,0.0,0.0,0.0,0.0,6.64601612091064,-29.1355113983154,8.73480319976807,15.9949188232422,17.0,12.8742036819458,0.0,64.5605239868164,1.6909247636795,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.5415997505188,334.201049804688,16.0,11.8500003814697,0.0,66.1952,480.940948486328,0.0,3.0,0.0,1.33736419677734,0.0,0.0,0.398974478244781,29.7328872680664,0.0,0.0,0.0,0.0277777779847383,0.215298101305962,0.0,0.0,72.8355026245117,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,,0.0,0.0,,4.15999984741211,,0.0,,0.333333343267441,5.16992521286011,0.0,0.0,31.0,0.0,0.0,0.0,12.861442565918,0.0,0.0,18.0,8.54171371459961,100.0,,0.0,0.0,0.0,0.0,8.36366748809814,0.168600007891655,0.0,0.0,0.0,0.0,0.0,0.0,7.18527793884277,0.0,0.0,0.0,0.0,,5.54163694381714,1.91560888290405,0.0,5.05364370346069,1.77332270145416,,317.94199180603,18.4599990844727,3.56174755096436,-0.355713248252869,2.30344223976135,0.0,0.0,2.5759220123291,0.0,0.0,0.0,0.0,1.0,4.0,12.0,,0.0,,0.0,270.059997558594,0.0,,0.0,0.0,,0.0,,0.0,12.0,280.0,0.0520833320915699,,0.0,0.152568072080612,,0.0,8.0,0.0,9.88482761383057,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,2.66899991035461,0.0,6.1982,0.0,571.0,0.0,0.0,,0.0,,0.0,13.0050001144409,9.0,,0.0,4.83555555343628,1.60947573184967,4.0,0.0,2.0,13.005,2.40000009536743,0.0,2.0,4.83555555555556,0.0,0.5,0.0,11.6614713668823,2.4,0.0,9.51926708221436,0.0,34.1111717224121,0.0,0.0,,0.0,6.39368438720703,0.0,50.3999519348145,,0.0,0.0,5.25902843475342,,29.1353168487549,,0.0,3.85741233825684,0.0,48.2706336975098,3.86641621589661,0.0,0.0,2.19124722480774,0.0,65.4706115722656,1362.29150390625,20.0,4.97002696990967,1.61290204524994,42.8632583618164,8.09933853149414,0.0,1614.326171875,0.0,0.0,,,0.932097136974335,2323.45483398438,22.0,0.0,0.0,0.555804252624512,,2298.24780273438,,2.11999988555908,0.0,0.0,,1653.79333496094,0.0,0.0,0.0,,12.0,0.0,0.0,0.523164927959442,,18.46,0.16666667163372,0.0,-0.147959813475609,0.0,20.0,0.0,0.0,2.0,,-0.22543115913868,0.0,0.536491930484772,0.444444447755814,-0.067031167447567,7.12356090545654,,0.0605561919510365,0.0,0.0,,0.0,0.0,100.0,,0.0,0.0,0.0,0.800000011920929,,0.0,0.0,0.0,4.0,0.0,1.53261888027191,,9.7629337310791,34.9720077514648,20.0,12.8930206298828,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.6611008644104,,14.0,11.9985237121582,0.0,73.072,,0.0,0.0,0.0,,0.0,0.0,0.890355944633484,,0.0,0.0,0.0,0.242063492536545,,0.0,0.0,25.7005996704102,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.0,418.753356933594,0.0,0.0,6.56050825119019,3.7260000705719,-759.677795410156,0.0,-68.4490127563477,0.0,5.39231729507446,0.0,0.0,72.0,0.0,0.0,0.0,16.0773506164551,0.0,0.0,21.0,9.15470027923584,164.0,7.71003532409668,0.0,8.0,0.0,0.0,11.5013885498047,0.227750346064568,0.0,0.0,0.0,0.0,0.0,0.0,14.3867511749268,0.0,0.0,0.0,0.0,0.384889185428619,13.2141017913818,20.1084079742432,0.0,11.3249454498291,44.4492645263672,0.516901016235352,490.638987541199,17.0699996948242,8.67335605621338,-0.293300718069077,89.2619247436523,0.0,0.0,5.88321208953857,9.0,1.0,0.0,21.1966533660889,0.0,10.0,1.0,49.5890159606934,0.0,-465.305236816406,0.0,205.110000610352,0.125,1290.96313476562,0.0,0.941946685314178,118.617385864258,0.0,0.826937854290009,0.0,0.0,221.0,3.82886695861816,-1.50018227100372,0.0,11.9094018936157,-0.135170459747314,0.0,0.0,0.0,5.15799999237061,0.0,0.0,0.0,0.0,0.0,0.310833990573883,0.0,0.0,662.022033691406,0.0,4.4987998008728,0.0,4.6182,0.0,604.0,0.0,0.0,87.6369781494141,0.0,158.985870361328,0.0,13.4399995803833,6.0,15.9604272842407,0.0,2.22222232818604,4.49102544784546,0.0,0.0,1.0,13.44,0.449999988079071,0.644337594509125,1.0,2.22222222222222,0.0,5.66212558746338,0.0,16.7471828460693,0.45,2.2745189666748,0.0,0.0,40.2019996643066,0.0,4.44149208068848,0.0696855634450912,0.0,9.37359142303467,1.0,98.9020080566406,0.419405698776245,0.0,0.0,12.0342350006104,0.342923402786255,44.8494644165039,2.24975180625916,0.0,15.3058862686157,0.0,116.025581359863,18.0511207580566,0.0,0.0,13.9175109863281,0.0,273.047332763672,3548.76123046875,25.0,39.6188278198242,11.7746887207031,258.300506591797,78.5701141357422,0.0,5266.41943359375,0.0,0.0,1.66712784767151,0.254115641117096,8.83083152770996,10314.2861328125,21.0,0.0,0.0,5.95126962661743,0.0522207021713257,10821.19921875,0.125341817736626,1.35000002384186,0.0,0.0,14.1053991317749,5272.8779296875,1.0,0.125,0.0,0.930314421653748,0.0,0.894337594509125,0.0,0.650667309761047,0.173062115907669,17.07,3.57286286354065,0.0,0.113576859235764,0.0,25.0,0.0,0.0,0.0,0.313959151506424,-0.149102911353111,0.0,10.947527885437,0.333333343267441,-0.709297060966492,20.239200592041,0.0315180346369743,0.187556475400925,0.0,0.0,2.64362859725952,0.0,0.0,164.0,588.458129882812,0.0,1.0,0.0,0.5,-1067.54626464844,0.0,0.0,0.0,10.0,0.0,0.0,-96.1887969970703,16.7201957702637,34.9779205322266,25.0,0.0,0.0,30.5811653137207,0.23650985956192,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.08480787277222,123.15291595459,2.0,11.9985313415527,0.0,88.116,223.416809082031,0.0,0.0,0.0,1.11512887477875,0.0,0.0,4.87904167175293,22.4285831451416,0.0,0.0,0.72766101360321,6.60338497161865,0.161628842353821,0.0,0.0,83.1997985839844,2.77818655967712,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,0.0,215.473480224609,0.0,0.0,33.6824111938477,4.4210000038147,-560.812866210938,10.0,-39.6728286743164,0.200000002980232,6.0,0.0,0.0,47.0,0.0,0.0,0.0,23.777811050415,2.0,0.782973527908325,32.0,15.0265111923218,158.0,0.835242569446564,0.0,0.0,7.41517496109009,13.0,14.2792291641235,0.337834179401398,0.0,2.0,0.0,0.0,3.50616240501404,4.0,10.8674459457397,0.0,0.0,0.0,2.13808989524841,0.573330521583557,6.69744825363159,2.91689682006836,0.0,5.40111112594604,2.63524985313416,0.883366346359253,408.279989242554,93.0599975585938,3.52831888198853,-0.346152812242508,1.97200894355774,0.0,0.0,2.76169943809509,2.0,10.0,6.0,0.0769230797886848,0.0,0.0,4.0,191.617095947266,0.0,361.123229980469,0.0,3497.06005859375,0.0,2241.982421875,0.0,0.0,81.962028503418,0.0,0.290387392044067,0.0,12.0,837.0,0.0561312772333622,-0.755791366100311,0.0,0.0477074943482876,-0.0534659288823605,0.0,4.0,0.0,42.9170379638672,0.0,0.720292091369629,0.0,0.0,0.0,0.514083564281464,0.984731912612915,0.0,669.789184570312,0.0,2.13459992408752,0.0,3.2238,2.0,3480.0,0.0,6.0,526.547302246094,0.0,1370.44482421875,0.0,28.2387504577637,17.0,30.9297733306885,0.0,13.1852550506592,3.35184407234192,8.0,0.0,4.0,28.2387511478421,9.29156303405762,0.40824830532074,6.0,13.1852551984877,0.0,1.52992963790894,0.0,19.3888626098633,9.29156283374867,0.40824830532074,3.33102440834045,0.0,73.2429656982422,0.0,2.18875312805176,0.222446829080582,0.0,10.9468851089478,2.0,36.6468124389648,0.287024825811386,6.0,2.0,9.30609321594238,0.120173774659634,35.6567344665527,4.04774236679077,0.393939393939394,5.6122579574585,0.0,50.8698577880859,7.19754362106323,0.0,0.0,3.18227863311768,0.0,53.3097457885742,1931.24096679688,33.0,6.27667570114136,1.94806671142578,41.6530113220215,6.6810188293457,1.0,2176.9736328125,0.0,13.0,2.03632426261902,0.0604566000401974,1.03894066810608,2895.67626953125,66.0,0.0,0.0,0.72589898109436,0.364527225494385,2864.17553710938,0.101643837988377,3.66000008583069,0.0,0.0,176.152694702148,2478.244140625,4.0,0.0,0.0,0.777553200721741,12.0,0.0,0.0,0.661913633346558,0.709612607955933,98.72,0.170103460550308,0.0,-0.331661283969879,0.0,33.0,0.0,0.0,2.0,1.84690892696381,0.0240117516368628,0.0,0.194434314966202,0.470588237047195,0.00728317257016897,4.55651712417603,0.0416831634938717,-0.0270747188478708,0.0,0.0,27.5983448028564,0.0,0.0,158.0,250.141525268555,0.0,2.0,0.0,0.888888895511627,-651.043395996094,0.0,0.0,0.0,0.0,0.0,20.2350521087646,-46.0558853149414,10.7343349456787,16.0066566467285,33.0,19.7639865875244,0.0,437.314910888672,2.16087579727173,0.0,1.0,0.0,4.46268129348755,0.0,0.0,0.0,12.0,0.0,4.32627773284912,611.264770507812,14.0,11.9883632659912,0.0,120.285,1590.93896484375,0.0,2.0,2.0,1.37443888187408,5.0,0.0,2.28796982765198,35.9061393737793,0.0,0.0,0.353553384542465,0.261453151702881,0.132708176970482,0.0,2.0,128.031402587891,0.0645497217774391,0.0,0.0,16.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,33.7570495605469,0.0,0.0,5.77672004699707,0.716000020503998,-20.1632556915283,0.0,-4.25249719619751,0.0,4.0,1.0,0.0,8.0,0.0,0.0,0.0,5.98312759399414,1.0,0.0,8.0,3.80453038215637,36.0,15.4239826202393,0.0,0.0,1.3731781244278,0.0,3.23902487754822,0.0497513934969902,0.0,0.0,0.0,0.0,1.41421353816986,1.0,2.54033637046814,0.0,0.0,0.0,0.0,0.565382659435272,1.50166130065918,0.429558366537094,0.0,1.02437734603882,0.323895931243896,0.513675391674042,98.0839977264404,26.0200004577637,0.333333343267441,-0.33662161231041,0.286372244358063,0.0,0.0,0.0833333358168602,0.0,5.0,0.0,0.0,0.0,0.0,0.0,30.4832668304443,0.0,118.47135925293,0.0,233.009994506836,0.0,194.564376831055,0.0,0.0,26.3904151916504,0.0,0.318148761987686,0.0,6.0,54.0,0.0277777779847383,-0.190031871199608,0.0,0.0438152849674225,-0.0400783494114876,0.0,2.0,0.0,9.17886257171631,0.0,0.0,0.0,0.0,0.0,0.137043952941895,0.0,0.0,295.253753662109,0.0,0.65310001373291,0.0,1.5772,0.0,60.0,0.0,1.0,72.3475570678711,0.0,43.2135620117188,0.0,6.125,4.0,4.34383773803711,0.0,2.51999998092651,0.471404522657394,4.0,0.0,1.0,6.125,1.48760330677032,0.0,1.0,2.52,0.0,0.16666667163372,0.0,4.88675117492676,1.48760330578512,0.0,1.0,0.0,19.4211368560791,0.0,0.0,0.0935824438929558,1.0,2.61602544784546,0.0,8.35998821258545,0.525409936904907,0.0,0.0,1.85658800601959,0.414966344833374,8.16618537902832,2.39714431762695,0.0,1.18846142292023,0.0,10.3323707580566,1.13807117938995,0.0,0.0,0.586787641048431,0.0,8.49855613708496,388.408355712891,8.0,1.04044008255005,0.330187529325485,2.16618514060974,1.13807117938995,0.0,412.381530761719,0.0,0.0,0.10078702121973,0.0174471009522676,0.087630569934845,494.454864501953,17.0,0.0,0.0,0.0160375069826841,0.175689920783043,354.897430419922,0.207780539989471,2.11999988555908,0.0,0.0,8.43179035186768,78.6523818969727,1.0,0.0,0.0,0.906417548656464,6.0,0.0,0.0,0.0158196594566107,0.681851208209991,26.02,0.0833333358168602,0.0,-0.00656501203775406,0.0,8.0,0.0,0.0,0.0,0.407273203134537,0.00125011580530554,0.0,0.16666667163372,0.25,-0.00265463534742594,0.426539599895477,0.0409392006695271,5.97015277890023e-05,0.0,0.0,3.27878856658936,0.0,0.0,36.0,103.632827758789,0.0,0.0,0.0,0.333333343267441,-61.9004135131836,0.0,0.0,0.0,0.0,0.0,3.96540641784668,-13.0550022125244,8.04589366912842,14.0090999603271,8.0,4.29827976226807,0.0,15.0006694793701,3.30030941963196,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.71616888046265,222.104187011719,7.0,11.9935121536255,0.0,35.5914,132.663955688477,0.0,1.0,0.0,1.22783648967743,0.0,0.0,0.227670907974243,13.335412979126,0.0,0.0,0.0,0.0481125228106976,0.505981922149658,0.0,0.0,38.7876014709473,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.0,101.078536987305,0.0,0.0,6.88179349899292,1.0110000371933,-119.89054107666,2.0,-18.5030994415283,0.0,4.58496236801147,1.0,0.0,17.0,0.0,0.0,0.0,9.30096530914307,1.0,0.0,12.0,5.51974439620972,58.0,8.89704895019531,0.0,0.0,0.0,1.0,5.32084846496582,0.292752802371979,0.0,1.0,0.0,0.0,0.0,0.0,3.87790775299072,0.0,0.0,0.0,0.0,0.564714848995209,2.92609214782715,0.948082387447357,0.0,2.07476544380188,1.09116661548615,0.523364007472992,200.987995147705,63.3199996948242,0.778800189495087,-0.32770636677742,1.3230996131897,0.0,0.0,0.417763590812683,0.0,5.0,0.0,0.0,0.0,2.0,0.0,115.568702697754,0.0,-79.4673233032227,0.0,157.050003051758,0.0,488.248382568359,0.0,0.0,61.9227561950684,0.0,0.596525847911835,0.0,6.0,100.0,0.020833333954215,-0.707546949386597,0.0,0.0696903541684151,-0.109198041260242,0.0,4.0,0.0,6.60403490066528,0.0,0.5,0.0,0.0,0.0,0.202380463480949,0.0,0.0,296.068695068359,0.0,0.508700013160706,0.0,0.9391,1.0,184.0,0.0,0.0,68.366813659668,0.0,81.0907516479492,0.0,10.0833330154419,5.0,6.98662185668945,0.0,3.80622839927673,1.18624353408813,2.0,0.0,2.0,10.0833333333333,2.25,0.0,3.0,3.80622837370242,0.0,0.350732952356339,0.0,7.35529947280884,2.25,0.0,5.45069169998169,0.0,22.7179641723633,0.0,0.0,0.280753642320633,1.0,3.75500011444092,1.0,29.3344326019287,0.438054651021957,0.0,1.0,2.97611165046692,0.38346791267395,16.7338447570801,2.63894701004028,0.0833333333333333,1.93597447872162,0.0,26.5779724121094,2.41046333312988,0.0,0.0,1.18255412578583,0.0,30.8616981506348,724.361877441406,12.0,3.39291405677795,0.738050639629364,28.8221950531006,4.89040517807007,0.0,820.535339355469,0.0,1.0,0.164495587348938,0.0239030104130507,0.228746086359024,1097.31689453125,17.0,0.0,0.0,0.0710627138614655,0.194471806287766,998.400329589844,0.24678273499012,1.67999994754791,0.0,0.0,11.8675174713135,603.584655761719,3.0,0.0,0.0,0.719246327877045,6.0,0.0,0.0,0.272572845220566,0.403474122285843,66.15,0.0555555559694767,0.0,-0.107843726873398,0.0,12.0,0.0,0.0,0.0,0.478565812110901,0.0329131819307804,0.0,0.198741674423218,0.400000005960464,-0.0566328763961792,0.258775681257248,0.0412323027849197,-0.0992497056722641,0.0,0.0,4.07835102081299,0.0,0.0,58.0,245.552368164062,0.0,1.0,0.0,0.666666686534882,-291.252777099609,0.0,0.0,0.0,2.0,0.0,0.5,-44.9499969482422,9.81963443756104,34.9701538085938,12.0,5.67623996734619,0.0,20.519702911377,0.791620433330536,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.47721290588379,166.085037231445,10.0,11.9985513687134,0.0,45.8914,196.995590209961,0.0,2.0,1.0,1.20514988899231,0.0,0.0,0.531864583492279,16.9727573394775,0.0,0.0,0.0,0.101337566971779,0.276223540306091,0.0,0.0,49.937198638916,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,48.9898719787598,0.0,,5.00473308563232,1.08299994468689,-43.7452354431152,0.0,-11.0590162277222,0.0,4.0,,,8.0,0.0,,0.0,5.98312759399414,0.0,0.0,8.0,3.80453038215637,36.0,13.246940612793,,0.0,0.0,0.0,3.23902487754822,0.126760989427567,0.0,0.0,2.0,,0.0,0.0,2.54033637046814,,0.0,,0.0,0.563982427120209,1.50166130065918,0.206806227564812,,1.02437734603882,0.16243277490139,0.462202519178391,104.063997268677,40.4599990844727,0.333333343267441,-0.382762879133224,0.137870818376541,0.0,0.0,0.0833333358168602,0.0,6.0,0.0,0.0,0.0,,0.0,146.625411987305,0.0,40.8234024047852,,140.020004272461,0.0,298.327087402344,,0.0,55.3141746520996,,0.438904255628586,,6.0,54.0,0.0277777779847383,-0.391917139291763,,0.0248451996594667,-0.0990786254405975,,2.0,0.0,6.559241771698,,0.333333343267441,,0.0,,0.153908848762512,0.0,,187.46826171875,0.0,0.277200013399124,0.0,1.0978,0.0,60.0,,0.0,62.6287117004395,0.0,55.9239616394043,0.0,6.125,4.0,7.42110061645508,0.0,2.51999998092651,0.471404522657394,4.0,,2.0,6.125,1.48760330677032,0.0,2.0,2.52,,0.16666667163372,,4.20382833480835,1.48760330578512,0.0,1.0,,16.164758682251,,0.0,0.438875168561935,2.0,2.27456378936768,0.0,9.54893779754639,0.584676504135132,0.0,2.0,1.48871433734894,0.442321747541428,8.66418361663818,2.21370220184326,0.0,0.881731867790222,0.0,11.3283681869507,1.13807117938995,0.0,,0.464163094758987,0.0,10.1028366088867,310.432037353516,8.0,1.04044008255005,0.259390205144882,2.66418385505676,1.13807117938995,0.0,331.359985351562,,0.0,8.32010812246153e-07,1.66244802812798e-07,0.0496903993189335,393.240386962891,14.0,,,0.00555555569007993,0.16825857758522,277.594329833984,0.244030743837357,1.89999997615814,,0.0,6.1785135269165,60.4979057312012,0.0,0.0,0.0,0.561124861240387,6.0,0.0,,0.121545106172562,0.561095714569092,40.46,0.0833333358168602,0.0,-0.0249763056635857,,8.0,0.0,0.0,,0.501027345657349,-0.0598856881260872,,0.16666667163372,0.25,0.0249763056635857,0.076839841902256,0.0664862468838692,-0.000886865018401295,,0.0,2.79102993011475,,,36.0,146.635131835938,,,,0.333333343267441,-130.937026977539,,,,0.0,0.0,3.96540641784668,-33.1015434265137,6.95473098754883,15.9982585906982,8.0,4.29827976226807,,11.1832513809204,9.45810222625732,0.0,1.0,0.0,0.0,,0.0,,6.0,,4.70625352859497,187.458541870117,8.0,11.9963550567627,0.0,29.7716,167.390060424805,,2.0,,1.30256772041321,0.0,,0.129099443554878,22.2126350402832,,,0.0,0.0166666675359011,0.400645881891251,,0.0,34.1668014526367,0.0,,,3.0,,,0.0,
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,55.3026733398438,0.0,0.0,6.8544397354126,1.48099994659424,-52.6125068664551,2.0,-8.25648212432861,0.0,4.45943164825439,2.0,0.0,14.0,0.0,0.0,0.0,8.43072128295898,0.0,0.0,11.0,5.10906076431274,52.0,7.04897975921631,0.0,0.0,0.0,1.0,4.80337953567505,0.178614720702171,0.0,0.0,0.0,0.0,0.0,0.0,3.37654876708984,0.0,0.0,0.0,0.0,0.545059025287628,2.50549149513245,0.43682649731636,0.0,1.89818668365479,0.44450169801712,0.524660468101501,146.084997177124,86.1800003051758,0.653482377529144,-0.323234558105469,0.444592177867889,0.0,0.0,0.307529658079147,0.0,6.0,0.0,0.0,0.0,0.0,0.0,41.7046432495117,0.0,15.5067129135132,0.0,214.050003051758,0.0,323.858123779297,0.0,0.0,41.0432891845703,0.0,0.477223992347717,0.0,6.0,89.0,0.0240562614053488,-0.454009711742401,0.0,0.0385360643267632,-0.0712477490305901,0.0,3.0,0.0,7.58844900131226,0.0,0.5,0.0,0.0,1.0,0.359319895505905,0.0,0.0,298.712890625,0.0,-1.54639995098114,0.0,1.2824,0.0,148.0,0.0,0.0,60.581428527832,0.200000002980232,57.6344833374023,0.0,9.09090900421143,5.0,5.71537399291992,0.577350258827209,3.59999990463257,0.993793487548828,3.0,0.0,4.0,9.09090909090909,2.21453285217285,0.0,2.0,3.6,0.0,0.232307806611061,0.0,5.65046167373657,2.21453287197232,0.0,1.65096366405487,0.0,20.1315517425537,0.0,0.0,0.122510261833668,2.0,2.90413928031921,0.0,13.6289024353027,0.496854513883591,0.0,0.0,2.07536292076111,0.354972332715988,12.6054878234863,2.43313646316528,0.0909090909090909,1.25118947029114,0.0,17.4357643127441,1.85140001773834,0.0,0.0,0.718813240528107,0.0,16.6854667663574,481.759552001953,11.0,2.5294976234436,0.427555739879608,13.2938442230225,3.35758996009827,0.0,535.915954589844,0.0,1.0,0.0152308261021972,0.00222203810699284,0.120613142848015,692.737670898438,18.0,0.0,0.0,0.0325636155903339,0.23210421204567,587.988159179688,0.152903541922569,1.57000005245209,0.0,0.0,10.8247423171997,319.478485107422,2.0,0.0,0.0,0.877489745616913,6.0,0.0,0.0,0.0961242616176605,0.522776007652283,97.86,0.0680413842201233,0.0,0.00465727504342794,0.0,11.0,0.0,0.0,0.0,0.497345894575119,-0.0179443098604679,0.0,0.175366476178169,0.400000005960464,-0.0474402830004692,2.391352891922,0.0493197441101074,-0.0189049802720547,0.0,0.0,4.40607213973999,0.0,0.0,52.0,162.455413818359,0.0,2.0,0.0,0.666666686534882,-154.552871704102,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-24.2539844512939,8.16389083862305,16.0168724060059,11.0,5.85380077362061,0.0,17.8424644470215,1.00019085407257,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.67611265182495,177.962127685547,11.0,11.9989995956421,0.0,44.0888,169.305267333984,0.0,2.0,0.0,1.40123343467712,0.0,0.0,0.281375914812088,16.789306640625,0.0,0.0,0.0,0.0322748608887196,0.317841172218323,0.0,0.0,11.3299999237061,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.0,64.067024230957,0.0,0.0,8.94894695281982,1.60599994659424,-81.7306365966797,5.0,-10.5563077926636,0.0,4.45943164825439,0.0,0.0,10.0,0.0,0.0,0.0,8.10444831848145,0.0,0.0,11.0,5.2876935005188,48.0,8.68760585784912,0.0,0.0,0.0,3.0,4.47523307800293,0.221419751644135,1.0,0.0,0.0,0.0,0.0,0.0,2.87701010704041,0.0,0.0,0.0,0.0,0.56830495595932,2.04485034942627,0.165842562913895,0.0,1.65869188308716,0.166254609823227,0.646376430988312,142.096997261047,68.1399993896484,0.739859580993652,-0.335241287946701,0.151855111122131,0.0,0.0,0.421097666025162,0.0,6.0,0.0,0.0,0.0,0.0,0.0,111.241477966309,0.0,74.8642120361328,0.0,290.040008544922,0.0,506.891387939453,0.0,0.0,55.0797882080078,0.0,0.405793756246567,0.0,6.0,120.0,0.0320750139653683,-0.517673194408417,0.0,0.0160375069826841,-0.0668625459074974,0.0,1.0,0.0,9.83886337280273,0.0,0.0,0.0,0.0,0.0,0.478514283895493,0.0,0.0,286.100616455078,0.0,0.461699992418289,0.0,1.0959,0.0,174.0,0.0,0.0,93.813720703125,0.0,119.678657531738,0.816496610641479,9.09090900421143,7.0,11.3292102813721,0.0,4.79289960861206,0.61237245798111,5.0,0.0,4.0,9.09090909090909,3.78698229789734,0.0,4.0,4.79289940828402,0.0,0.0,0.0,5.83396482467651,3.78698224852071,0.0,0.333333343267441,0.0,22.4231376647949,0.0,0.0,0.279963999986649,4.0,3.13429045677185,1.0,12.8544330596924,0.500326633453369,0.0,4.0,1.96463215351105,0.183935269713402,12.1906356811523,1.64602696895599,0.272727272727273,1.09902834892273,0.0,15.1316614151001,0.721687853336334,0.0,0.0,0.652855813503265,0.0,11.5781946182251,497.767272949219,11.0,0.760310351848602,0.406144082546234,7.99683284759521,0.953232765197754,0.0,526.741943359375,0.0,3.0,0.42734757065773,0.0477539524435997,0.123376287519932,608.406494140625,20.0,0.0,0.0,0.0527128130197525,0.326233088970184,478.929138183594,0.173533409833908,1.78999996185303,0.0,0.0,14.9590625762939,311.624237060547,4.0,0.0,1.0,0.720036029815674,6.0,0.0,0.0,0.143486276268959,0.594206213951111,68.14,0.102062076330185,1.0,-0.0931023955345154,0.0,11.0,0.0,0.0,0.0,0.758032023906708,-0.0065089357085526,0.0,0.0721687823534012,0.428571432828903,0.0442484207451344,0.213166892528534,0.0717580243945122,-0.00935067422688007,0.0,0.0,6.87557220458984,0.0,0.0,48.0,161.238952636719,0.0,0.0,0.0,0.75,-205.693359375,0.0,0.0,2.0,0.0,0.0,6.08364343643188,-26.5673027038574,8.39475631713867,15.9949178695679,11.0,3.58146524429321,1.0,28.7444629669189,2.45036888122559,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.48026514053345,236.103149414062,11.0,11.8500003814697,0.0,43.5559,301.198028564453,0.0,4.0,1.0,1.54714596271515,0.0,0.0,0.139235034584999,28.5124835968018,0.0,0.0,0.0,0.0,0.262751519680023,0.0,0.0,44.5610008239746,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,0.0,44.0854797363281,0.0,0.0,8.43990230560303,-1.27699995040894,-53.6286964416504,4.0,-8.36063289642334,0.0,4.70043992996216,0.0,0.0,18.0,0.0,0.0,0.0,9.25914859771729,0.0,0.0,13.0,6.3256983757019,66.0,2.57275056838989,0.0,0.0,0.447213590145111,2.0,5.33512830734253,0.153810679912567,3.20884418487549,0.0,0.0,0.0,1.04004192352295,1.0,4.75503921508789,0.0,2.00685381889343,0.0,0.0,0.576687872409821,3.82666730880737,0.573776125907898,0.0,2.72473883628845,0.745739877223969,0.693839132785797,172.106997489929,84.2300033569336,1.70034193992615,-0.295512080192566,0.703365445137024,0.0,0.0,1.08760070800781,0.0,1.0,1.0,0.0,2.0,0.0,0.0,63.0282020568848,0.0,162.742324829102,0.0,328.070007324219,0.0,473.516876220703,0.0,0.0441941730678082,43.5124168395996,0.0,0.29095646739006,1.0,6.0,133.0,0.0562950782477856,-0.353940039873123,1.0,0.0619459673762321,-0.0551787205040455,0.0,3.0,0.0,14.3236560821533,0.0,0.0,0.0,0.0,0.0,0.342292457818985,0.0,0.0,326.226409912109,0.0,-1.55309998989105,0.0,0.4705,2.0,229.0,0.0,0.0,107.43367767334,0.0,130.689926147461,0.0,9.55102062225342,6.0,8.57677555084229,0.0,4.02216053009033,0.674534440040588,1.0,0.0,6.0,9.55102040816327,1.77514791488647,0.0,6.0,4.02216066481994,0.0,0.219821989536285,0.0,6.98155975341797,1.77514792899408,0.0,2.38110160827637,0.0,23.2963447570801,0.0,0.0,0.161920249462128,1.0,3.72411274909973,0.0,15.9343976974487,0.393644362688065,0.0,1.0,2.55646896362305,0.292948096990585,16.5753059387207,2.47245335578918,0.142857142857143,1.77726233005524,0.0,22.3229007720947,1.95502305030823,0.0,0.0,1.17343592643738,0.0,21.5998039245605,655.051574707031,14.0,3.19790649414062,0.627199828624725,18.3226222991943,4.05203819274902,0.0,764.899475097656,0.0,2.0,0.313048273324966,0.0370914563536644,0.302488088607788,1052.49780273438,21.0,0.0,0.0,0.147017642855644,0.252470344305038,900.181640625,0.12629446387291,1.35000002384186,0.0,0.0,16.5243396759033,655.017700195312,5.0,0.0,0.0,0.838079750537872,6.0,0.117851130664349,0.0,0.320334553718567,0.709043502807617,87.13,0.219416096806526,0.0,-0.253942877054214,0.0,14.0,0.0,0.0,0.0,0.862530708312988,0.173949792981148,0.0,0.329943060874939,0.5,-0.107535518705845,2.4121196269989,0.0566052198410034,0.0567683950066566,0.0,0.0,5.65440082550049,0.0,0.0,66.0,113.256149291992,0.0,1.0,0.0,1.0,-137.772796630859,0.0,0.0,2.0,0.0,0.0,0.25,-21.478572845459,9.06374835968018,15.9949188232422,14.0,2.62074136734009,0.0,29.3407325744629,0.548107147216797,0.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,2.0,3.40919971466064,275.998474121094,11.0,11.9945430755615,0.0,45.8817,335.744079589844,0.0,2.0,0.0,1.31262469291687,0.0,0.0,0.268401712179184,22.0338439941406,0.0,0.0,0.0,0.0488361045718193,0.221707463264465,0.0,0.0,45.6244010925293,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,175.004180908203,0.0,0.0,15.8631162643433,2.17000007629395,-379.46630859375,2.0,-29.5589866638184,0.0,5.64385604858398,0.0,0.0,40.0,0.0,0.0,0.0,18.1374645233154,1.0,0.0,25.0,11.8630809783936,132.0,0.440504640340805,0.0,1.0,1.38000857830048,4.0,11.2472867965698,,0.0,1.0,0.0,0.0,1.97465336322784,1.0,9.15330028533936,0.0,0.534522473812103,0.0,0.0,0.481871217489243,7.35732412338257,1.37897574901581,0.0,5.84061431884766,1.73463225364685,0.809504389762878,330.190992355347,,3.96495199203491,,2.08953762054443,0.0,0.0,2.62149906158447,0.0,9.0,0.0,0.0,3.0,0.0,0.0,159.443908691406,0.0,60.1712989807129,0.0,921.090026855469,0.0,1349.70812988281,0.0,0.0340206921100616,74.8777770996094,0.0,0.451666921377182,0.0,11.0,574.0,0.0763120427727699,-0.979361653327942,0.0,0.127887472510338,-0.0762885585427284,0.0,5.0,1.0,21.5064830780029,0.0,1.39667236804962,0.0,0.0,1.0,0.42465478181839,0.795638740062714,0.0,463.021270751953,0.0,-0.254099994897842,0.0,1.4918,4.0,1651.0,0.0,0.0,212.458709716797,0.0,460.679992675781,0.0,19.7530860900879,14.0,17.0498237609863,0.0,8.34714031219482,2.07798218727112,4.0,0.0,5.0,19.7530864197531,4.46597480773926,0.0,6.0,8.34714003944773,0.0,0.611664891242981,0.0,13.0786542892456,4.46597462514418,0.0,7.68827152252197,0.0,44.2735176086426,0.0,0.0,0.256149113178253,0.0,7.28076982498169,2.0,30.7267780303955,0.478266686201096,0.0,1.0,5.50932645797729,0.184717401862144,30.7645034790039,2.93019366264343,0.148148148148148,3.80561757087708,0.0,45.4483299255371,4.72995758056641,0.0,0.0,2.55776834487915,0.0,47.0299873352051,1458.4208984375,27.0,6.78565692901611,1.70460772514343,43.2504653930664,9.65364742279053,0.0,1727.84191894531,0.0,4.0,1.76308703422546,0.111143797636032,0.92842161655426,2452.73608398438,37.0,0.0,0.0,0.524735271930695,0.278104096651077,2449.11645507812,0.126748040318489,2.23000001907349,0.0,0.0,57.5893592834473,2064.31567382812,4.0,0.0,0.0,0.743850886821747,11.0,0.117851130664349,0.0,0.746505558490753,0.548333048820496,133.98,0.264777004718781,0.0,-0.285902768373489,0.0,27.0,0.0,3.0,0.0,1.18896543979645,-0.0137495622038841,0.0,0.550861835479736,0.5,-0.358891546726227,0.0645668134093285,0.0440037623047829,0.40580952167511,0.0,0.0,11.1698350906372,0.0,0.0,132.0,281.146942138672,0.0,4.0,0.0,1.0,-609.618530273438,0.0,0.0,0.0,0.0,0.0,5.98351621627808,-47.4869728088379,,,27.0,15.4732446670532,0.0,131.157928466797,0.354758888483047,1.0,1.0,0.111111111938953,0.0,0.0,0.0,0.0,16.0,1.0,,341.318237304688,20.0,,0.0,88.459,740.089599609375,0.0,1.0,1.0,1.38479268550873,2.0,1.0,0.726524353027344,27.3908081054688,0.0,0.0,0.0,0.115050777792931,0.155796647071838,0.0,0.0,44.3172988891602,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,29.4576206207275,0.0,0.0,4.81955718994141,0.680999994277954,-15.0853729248047,6.0,-4.18385744094849,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,4.99156379699707,0.0,0.333333343267441,6.0,2.80806040763855,20.0,15.8710479736328,0.0,0.0,1.41421353816986,1.0,1.92166829109192,0.0421749949455261,0.0,0.0,0.0,0.0,1.41421353816986,2.0,1.39384686946869,0.0,0.0,0.0,0.0,0.534489631652832,0.288675129413605,0.228824555873871,0.0,0.0,0.0707106813788414,0.743645429611206,78.0499982833862,32.5900001525879,0.0,-0.331851780414581,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,58.5010185241699,0.0,138.728622436523,0.0,166.020004272461,0.0,164.798065185547,0.0,0.0,25.5087947845459,0.0,0.284452795982361,0.0,0.0,29.0,0.0,-0.145669505000114,1.0,0.0,-0.0404007509350777,0.0,0.0,0.0,9.83886337280273,0.0,0.0,0.0,0.0,0.0,0.430042058229446,0.0,0.0,263.304656982422,0.0,-0.125900000333786,0.0,1.2465,0.0,31.0,0.0,2.0,74.1012802124023,0.0,37.947582244873,0.0,6.0,4.0,4.02501821517944,0.0,3.20000004768372,0.288675129413605,0.0,0.0,2.0,6.0,3.0,0.0,2.0,3.2,0.0,0.0,0.0,4.10153388977051,3.0,0.0,0.0,0.0,14.9431371688843,0.0,0.0,0.181789889931679,1.0,1.98426699638367,1.0,7.13445711135864,0.546538829803467,1.0,1.0,1.18882751464844,0.273506462574005,5.719651222229,1.31818008422852,0.2,0.682377934455872,0.0,5.66446256637573,0.577350258827209,0.0,0.0,0.0707106813788414,0.0,4.8303689956665,184.655426025391,5.0,0.288675129413605,0.0,1.33209192752838,0.0,0.0,168.299468994141,0.0,1.0,0.567797183990479,0.117811068892479,0.0,157.388046264648,15.0,0.0,0.0,0.0,0.206511855125427,99.636474609375,0.483215779066086,1.67999994754791,0.0,0.0,6.28112411499023,19.2929401397705,0.0,0.0,0.0,0.818210124969482,0.0,0.0,0.0,0.0238622296601534,0.715547204017639,32.59,0.0,0.0,0.00603731954470277,0.0,5.0,0.0,0.0,0.0,0.366434782743454,-0.0113967172801495,0.0,0.0,0.5,-0.00616778479889035,0.0158508103340864,0.0388669446110725,-0.000403932470362633,0.0,0.0,2.93358016014099,0.0,0.0,20.0,91.5385360717773,0.0,0.0,0.0,1.0,-46.8772735595703,0.0,0.0,0.0,0.0,0.0,0.0,-13.0011920928955,6.81850528717041,16.0009727478027,5.0,1.0,0.0,13.2963457107544,13.5438785552979,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80328798294067,230.267150878906,3.0,11.9989995956421,0.0,25.1865,117.920791625977,0.0,1.0,1.0,1.51107048988342,4.0,0.0,0.15811388194561,12.5076036453247,0.0,0.0,0.0,0.0,0.520833790302277,0.0,0.0,24.7532005310059,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.0,56.1298332214355,0.0,0.0,8.94623470306396,1.62899994850159,-67.8024826049805,3.0,-9.72264289855957,0.0,4.58496236801147,0.0,0.0,15.0,0.0,0.0,0.0,8.97469139099121,1.0,0.0,12.0,5.75321865081787,54.0,2.48039579391479,0.0,0.0,1.39104044437408,3.0,4.74108362197876,0.189774960279465,0.0,0.0,0.0,0.0,0.766309440135956,1.0,3.48364186286926,0.0,0.0,0.0,0.0,0.478808224201202,2.84321355819702,0.380551904439926,0.0,2.00118160247803,0.477492660284042,0.825389325618744,154.103996276855,53.310001373291,1.02576541900635,-0.367290049791336,0.459032356739044,0.0,0.0,0.440898448228836,0.0,5.0,1.0,0.0,0.0,0.0,0.0,86.2016830444336,0.0,126.452033996582,0.0,397.029998779297,0.0,488.245910644531,0.0,0.0,44.1083374023438,0.0,0.343573957681656,0.0,6.0,112.0,0.0277777779847383,-0.415022909641266,0.0,0.0252291187644005,-0.0595128610730171,0.0,2.0,0.0,13.941276550293,0.0,0.0,0.0,0.0,0.0,0.372256517410278,0.25,0.0,317.989410400391,0.0,0.878000020980835,0.0,1.9687,1.0,197.0,0.0,2.0,107.240623474121,0.0,129.542175292969,0.0,10.0833330154419,6.0,8.10555553436279,0.0,4.88888883590698,0.636082768440247,4.0,0.0,3.0,10.0833333333333,2.77777767181396,0.0,3.0,4.88888888888889,0.0,0.20412415266037,0.0,6.87196969985962,2.77777777777778,0.0,2.38110160827637,0.0,25.8787231445312,0.0,0.0,0.213269621133804,2.0,3.75086307525635,1.0,13.9089260101318,0.426374554634094,0.0,2.0,2.27777886390686,0.364390850067139,13.1624612808228,3.25992608070374,0.25,1.4420211315155,0.0,17.0480194091797,1.43877148628235,0.0,0.0,0.943641483783722,0.0,16.9928302764893,582.609008789062,12.0,2.21943998336792,0.557740330696106,15.6565818786621,2.64912605285645,0.0,638.148132324219,0.0,3.0,0.430953949689865,0.0481715463101864,0.215496212244034,799.304443359375,23.0,0.0,0.0,0.0779455080628395,0.190578207373619,747.610229492188,0.18167807161808,2.11999988555908,0.0,0.0,20.8017616271973,533.525817871094,2.0,0.0,1.0,0.786730349063873,6.0,0.0,0.0,0.244370818138123,0.656426072120667,53.31,0.0833333358168602,0.0,-0.117517873644829,0.0,12.0,0.0,0.0,1.0,0.792935132980347,-0.00101930182427168,0.0,0.107038088142872,0.5,-0.0862112641334534,0.770883977413177,0.0496145747601986,0.127139896154404,0.0,0.0,5.25535488128662,0.0,0.0,54.0,138.869537353516,0.0,0.0,0.0,1.0,-167.748580932617,0.0,0.0,0.0,0.0,0.0,4.50879764556885,-24.0545692443848,9.01569557189941,15.9982604980469,12.0,6.5518536567688,1.0,37.1311302185059,4.18387365341187,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.01782417297363,265.321563720703,10.0,11.9962692260742,0.0,47.0685,320.497314453125,0.0,2.0,1.0,1.27743923664093,2.0,0.0,0.186996042728424,20.0537700653076,0.0,0.0,0.0,0.0331477746367455,0.285560727119446,0.0,0.0,49.1493988037109,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.0,27.0117530822754,0.0,0.0,8.79802227020264,0.172000005841255,-26.565299987793,4.0,-6.11405420303345,0.0,4.45943164825439,0.0,0.0,13.0,0.0,0.0,0.0,8.26758480072021,1.0,0.16666667163372,11.0,5.23638200759888,50.0,4.32840538024902,0.0,0.0,2.27918553352356,2.0,4.41738939285278,0.289889454841614,0.0,0.0,0.0,0.0,1.3731781244278,2.0,3.42564511299133,0.0,0.0,0.0,0.0,0.482321113348007,2.33118844032288,0.566248655319214,0.0,1.68361985683441,0.67358535528183,0.977522909641266,142.09299659729,,0.810840666294098,-0.329131782054901,0.678319931030273,0.0,0.0,0.376645386219025,0.0,1.0,3.0,0.0,1.0,0.0,1.0,59.5921020507812,0.0,232.422760009766,0.0,466.029998779297,0.0,369.858245849609,0.0,0.0,30.7901554107666,0.0,0.190988004207611,1.0,0.0,101.0,0.0456435456871986,-0.187831342220306,0.0,0.0684653222560883,-0.0432297401130199,0.0,0.0,0.0,19.0656909942627,0.0,0.0,0.0,0.0,0.0,0.360737264156342,0.5,0.0,316.481903076172,0.0,0.134100005030632,0.0,0.5734,1.0,156.0,0.0,2.0,114.419914245605,0.0,112.528778076172,0.0,9.09090900421143,6.0,5.46532297134399,0.0,4.13265323638916,0.6910440325737,0.0,0.0,2.0,9.09090909090909,2.5,0.0,2.0,4.13265306122449,0.0,0.117851130664349,0.0,6.96238088607788,2.5,0.0,1.0,0.0,25.4523086547852,0.0,0.0,0.158458441495895,1.0,3.69664263725281,2.0,12.9089260101318,0.462361425161362,0.0,1.0,2.74740242958069,0.19013786315918,12.4948320388794,1.67283725738525,0.181818181818182,1.78940272331238,0.0,15.7710237503052,1.43842041492462,0.0,0.0,1.17254662513733,0.0,14.9928302764893,542.871154785156,11.0,1.82261753082275,0.717824399471283,10.7711162567139,2.19912981987,0.0,591.317565917969,0.0,2.0,0.694842278957367,0.0789771005511284,0.312392085790634,735.8369140625,24.0,0.0,0.0,0.0929336994886398,0.298163771629333,624.479797363281,0.294728338718414,2.00999999046326,0.0,0.0,16.3873481750488,377.978912353516,3.0,0.0,0.0,0.841541588306427,0.0,0.0,0.0,0.376165568828583,0.809011995792389,30.74,0.0833333358168602,1.0,-0.267198204994202,0.0,11.0,0.0,1.0,1.0,0.795640587806702,0.122123941779137,0.0,0.131445854902267,0.5,-0.126084014773369,0.0179828107357025,0.0386428534984589,0.18632735311985,0.0,0.0,6.43034267425537,0.0,0.0,50.0,71.8256301879883,0.0,1.0,0.0,1.0,-70.6384887695312,0.0,0.0,0.0,0.0,0.0,3.53277564048767,-16.2575817108154,8.79600811004639,15.9959192276001,11.0,3.94154000282288,0.0,32.6597328186035,1.05664420127869,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.54083251953125,304.248382568359,5.0,11.9944725036621,0.0,40.9559,299.219757080078,0.0,0.0,0.0,1.30541980266571,0.0,0.0,0.3673355281353,14.5325727462769,0.0,0.0,0.0,0.0170103460550308,0.320646792650223,0.0,0.0,42.0176010131836,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.0,47.4889984130859,0.0,0.0,8.64298152923584,0.745999991893768,-38.7032890319824,2.0,-8.23965358734131,0.0,4.45943164825439,0.0,0.0,13.0,0.0,0.0,0.0,8.26758480072021,1.0,0.0,11.0,5.23638200759888,50.0,11.6501455307007,0.0,0.0,1.43721640110016,2.0,4.44497632980347,0.138115152716637,0.0,0.0,0.0,0.0,0.877205312252045,1.0,3.34352946281433,0.0,0.0,0.0,0.0,0.595518231391907,2.30885934829712,0.626533687114716,0.0,1.78176558017731,0.567628145217896,0.757948756217957,156.168998718262,75.5400009155273,0.893471002578735,-0.293129980564117,0.567660868167877,0.0,0.0,0.454638779163361,0.0,3.0,1.0,0.0,1.0,0.0,1.0,51.3944931030273,0.0,128.15348815918,0.0,331.029998779297,0.0,308.762908935547,0.0,0.0,37.4743003845215,0.0,0.330866277217865,0.0,6.0,101.0,0.0215165745466948,-0.269654333591461,0.0,0.0259728021919727,-0.0574074797332287,0.0,2.0,0.0,14.5320701599121,0.0,0.0,0.0,0.0,0.0,0.371190696954727,0.0,0.0,327.458099365234,0.0,0.0834000036120415,0.0,1.8992,2.0,156.0,0.0,1.0,96.0402755737305,0.0,78.272331237793,0.200000002980232,9.09090900421143,6.0,5.95758104324341,0.0,4.13265323638916,0.70412415266037,3.0,0.0,3.0,9.09090909090909,2.5,0.0,3.0,4.13265306122449,0.0,0.16666667163372,0.0,7.22801208496094,2.5,0.0,1.65096366405487,0.0,25.8479309082031,0.0,0.0,0.135658293962479,2.0,3.91264510154724,1.0,17.847728729248,0.386144191026688,0.0,2.0,2.68522787094116,0.239678934216499,13.1683406829834,2.07154059410095,0.181818181818182,1.71044015884399,0.0,18.4479904174805,1.4851268529892,0.0,0.0,0.957914292812347,0.0,17.0043106079102,683.455139160156,11.0,1.61731803417206,0.611454904079437,12.8381261825562,1.99326038360596,0.0,738.35546875,0.0,2.0,0.779048562049866,0.0901365578174591,0.288109511137009,908.342224121094,21.0,1.0,0.0,0.107496738433838,0.252638399600983,791.508361816406,0.230515018105507,2.00999999046326,0.0,0.0,18.125560760498,507.843444824219,2.0,0.0,0.0,0.864341735839844,6.0,0.0,0.0,0.118569627404213,0.669133722782135,75.54,0.0833333358168602,0.0,-0.0509822368621826,0.0,11.0,0.0,0.0,0.0,0.545340538024902,-0.00488124089315534,0.0,0.107038088142872,0.5,0.0150541979819536,0.00695555983111262,0.0415077768266201,-0.0526616796851158,0.0,0.0,5.79239225387573,0.0,0.0,50.0,125.349548339844,0.0,0.0,0.0,1.0,-102.159233093262,0.0,0.0,0.0,0.0,0.0,2.62074136734009,-21.7489719390869,9.96507358551025,31.972677230835,11.0,6.4474196434021,1.0,36.1164817810059,5.40033292770386,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,5.57255744934082,253.503036499023,8.0,11.9984741210938,0.0,49.4297,206.603668212891,0.0,1.0,0.0,1.35285305976868,2.0,0.0,0.342325538396835,15.7253284454346,0.0,0.0,0.0,0.0559016987681389,0.359598189592361,0.0,0.0,50.5564002990723,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,109.337020874023,0.0,0.0,11.4512786865234,1.54799997806549,-92.9344940185547,2.0,-7.87028837203979,0.0,4.90689039230347,0.0,0.0,18.0,0.0,0.0,0.0,10.5102252960205,0.0,0.0,15.0,7.38134145736694,72.0,2.68104219436646,0.0,0.0,0.0,3.0,6.0347375869751,0.107915632426739,0.200000002980232,0.0,0.0,0.0,0.0,0.0,4.93508815765381,0.0,0.0,0.0,0.0,0.560235202312469,3.76968121528625,0.392278760671616,0.0,3.02161502838135,0.454688489437103,0.916371881961823,188.144995689392,41.4599990844727,1.68752896785736,-0.258832335472107,0.462386935949326,0.0,0.0,1.10703253746033,0.0,12.0,0.0,0.0,0.0,0.0,0.0,8.80627727508545,0.0,4.37821006774902,0.0,466.029998779297,0.0,399.338653564453,0.0,0.0,32.6578407287598,0.0,0.495340555906296,0.0,12.0,240.0,0.0598527938127518,-0.4210304915905,1.0,0.0423489958047867,-0.0356555618345737,0.0,3.0,0.0,12.55006980896,0.0,0.0,0.0,0.0,0.0,0.379916250705719,0.0,0.0,461.013916015625,0.0,1.02269995212555,0.0,3.8281,0.0,408.0,0.0,0.0,111.393997192383,0.0,94.6828842163086,0.0,11.484375,10.0,7.47302532196045,0.0,5.91499996185303,0.61237245798111,9.0,0.0,3.0,11.484375,3.5,0.0,2.0,5.915,0.0,0.0,0.0,8.05161476135254,3.5,0.0,0.965489387512207,0.0,30.7899303436279,0.0,0.0,0.0187439303845167,1.0,4.63823175430298,0.0,16.4944458007812,0.55060476064682,0.0,1.0,3.12918663024902,0.167931318283081,17.0520210266113,1.9230283498764,0.1875,2.03517818450928,0.0,21.3292026519775,1.30585181713104,0.0,0.0,1.29377436637878,0.0,19.6612949371338,813.424011230469,16.0,1.79898548126221,0.855744063854218,14.1627397537231,2.14255714416504,0.0,907.79736328125,0.0,3.0,0.620041191577911,0.0541460253298283,0.347172290086746,1140.24304199219,25.0,0.0,0.0,0.18889881670475,0.333442002534866,998.515747070312,0.157541796565056,2.45000004768372,0.0,0.0,23.846549987793,713.195434570312,1.0,0.0,0.0,0.981256067752838,12.0,0.0,0.0,0.073395237326622,0.504659473896027,41.46,0.185395404696465,0.0,-0.00834529846906662,0.0,16.0,0.0,0.0,0.0,0.428951412439346,-0.0181333404034376,0.0,0.19001992046833,0.5,-0.00537424627691507,1.04591524600983,0.0338557995855808,-0.0232508424669504,0.0,0.0,8.9082088470459,0.0,0.0,72.0,232.720993041992,0.0,1.0,0.0,1.0,-197.808639526367,0.0,0.0,1.0,0.0,0.0,11.3306121826172,-16.7517032623291,9.02811431884766,15.9949188232422,16.0,10.1704950332642,0.0,45.9195938110352,2.15033602714539,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,3.40496802330017,237.099197387695,15.0,11.8500003814697,0.0,61.6217,201.530029296875,0.0,1.0,0.0,1.49075615406036,0.0,0.0,0.241202265024185,15.9061393737793,0.0,0.0,0.0,0.0,0.30444672703743,0.0,0.0,64.6376037597656,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,50.6001091003418,0.0,0.0,5.80487155914307,0.409000009298325,-41.8414764404297,0.0,-7.76899147033691,0.0,4.16992521286011,2.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,9.0,4.19837713241577,42.0,7.45477485656738,0.0,0.0,0.0,0.0,3.87279200553894,0.0744823962450027,0.0,0.0,0.0,0.0,0.0,0.0,2.86036610603333,0.0,0.0,0.0,0.0,0.518357038497925,1.81676292419434,0.48582935333252,0.0,1.33160018920898,0.461769163608551,0.60877937078476,135.532997131348,52.0400009155273,0.504473328590393,-0.334154278039932,0.50458174943924,0.0,0.0,0.0680413842201233,0.0,6.0,0.0,0.0,0.0,1.0,0.0,41.2628555297852,0.0,43.3980598449707,0.0,184.029998779297,0.0,281.609100341797,0.0,0.0,40.7152328491211,0.0,0.436283886432648,0.0,6.0,67.0,0.0240562614053488,-0.360765278339386,0.0,0.0550550147891045,-0.0669857412576675,0.0,3.0,0.0,6.75244903564453,0.0,0.0,0.0,0.0,0.0,0.386880993843079,0.0,0.0,299.295166015625,0.0,-0.621299982070923,0.0,1.5044,0.0,84.0,0.0,0.0,65.3796691894531,0.333333343267441,54.0627632141113,0.0,7.11111116409302,5.0,6.0969090461731,0.0,2.72222232818604,0.760079681873322,3.0,0.0,2.0,7.11111111111111,1.70414197444916,0.0,2.0,2.72222222222222,0.0,0.16666667163372,0.0,5.5206446647644,1.70414201183432,0.0,1.65096366405487,0.0,19.607551574707,0.0,0.0,0.121162481606007,2.0,2.88233089447021,0.0,17.4327297210693,0.576739251613617,0.0,0.0,2.20967483520508,0.42187163233757,11.2841081619263,2.44891047477722,0.0,1.28393113613129,0.0,16.5682163238525,1.47827804088593,0.0,0.0,0.726155757904053,0.0,14.9282035827637,496.256896972656,9.0,1.55802857875824,0.444296807050705,8.72638034820557,2.07593297958374,0.0,538.678894042969,0.0,0.0,0.0151864644140005,0.00261615868657827,0.13738726079464,672.976928710938,16.0,0.0,0.0,0.00801875349134207,0.181634157896042,512.916015625,0.150138646364212,1.78999996185303,0.0,0.0,8.2691822052002,180.876937866211,2.0,0.0,0.0,0.878837525844574,6.0,0.0,0.0,0.0605827607214451,0.563716113567352,52.04,0.0680413842201233,0.0,-0.0120040671899915,0.0,9.0,0.0,0.0,0.0,0.466139584779739,-0.0129032032564282,0.0,0.20412415266037,0.400000005960464,-0.00937795545905828,0.386013686656952,0.0525687262415886,-0.00886305514723063,0.0,0.0,3.34077429771423,0.0,0.0,42.0,148.579986572266,0.0,0.0,0.0,0.666666686534882,-122.861518859863,0.0,0.0,0.0,1.0,0.0,1.65096366405487,-22.8125324249268,8.60813617706299,34.9688529968262,9.0,5.85380077362061,0.0,14.1982984542847,3.33466005325317,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.80192375183105,191.978042602539,8.0,11.9935512542725,0.0,40.2768,158.747589111328,0.0,2.0,0.0,1.48197734355927,0.0,0.0,0.355648905038834,17.902702331543,0.0,0.0,0.0,0.0277777779847383,0.364190459251404,0.0,0.0,42.771598815918,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,40.4470252990723,0.0,0.0,7.20175361633301,2.0699999332428,-19.3273277282715,9.0,-4.52926635742188,0.0,4.16992521286011,0.0,0.0,9.0,0.0,0.0,0.0,7.27602100372314,0.0,0.200000002980232,9.0,4.21874380111694,34.0,10.8284378051758,0.0,0.0,2.80396580696106,3.0,3.20102000236511,0.190624639391899,0.0,0.0,0.0,0.0,0.816496610641479,2.0,2.12665247917175,0.0,0.0,0.0,0.0,0.575621008872986,1.37965285778046,0.27824130654335,0.0,0.537457466125488,0.297906488180161,0.785702764987946,118.070997238159,34.1399993896484,0.0,-0.265907466411591,0.158441662788391,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,161.738357543945,0.0,289.029998779297,0.0,179.937210083008,0.0,0.0,20.2735958099365,0.0,0.285243034362793,0.0,0.0,63.0,0.0,-0.136301383376122,0.0,0.0,-0.0319415740668774,0.0,0.0,0.0,13.2812767028809,0.0,0.5,0.0,0.0,1.0,0.477585881948471,0.0,0.0,376.561370849609,0.0,-0.499000012874603,0.0,2.4902,0.0,96.0,0.0,2.0,101.351440429688,0.0,48.4300765991211,0.0,9.0,5.0,3.10498690605164,0.0,4.83950614929199,0.5,0.0,0.0,2.0,9.0,3.55555558204651,0.0,0.0,4.83950617283951,0.0,0.16666667163372,0.0,5.75527381896973,3.55555555555556,0.0,0.0,0.0,20.5987224578857,0.0,0.0,0.0,0.0,3.05344557762146,1.0,10.9089260101318,0.399003863334656,2.0,0.0,1.71437311172485,0.201536357402802,9.27311706542969,1.45141518115997,0.375,1.0364955663681,0.0,10.7710237503052,1.08925569057465,0.0,0.0,0.583597242832184,0.0,10.660737991333,325.473388671875,8.0,1.20710682868958,0.218873172998428,8.494553565979,0.804737865924835,0.0,321.606689453125,0.0,3.0,0.630503296852112,0.0875485837459564,0.0,337.726470947266,20.0,0.0,0.0,0.0,0.283186286687851,301.876861572266,0.208365708589554,1.78999996185303,0.0,0.0,11.5742015838623,191.92448425293,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0521444082260132,0.714756965637207,45.82,0.0,0.0,-0.00174343504477292,0.0,8.0,0.0,1.0,0.0,0.341541588306427,-0.00744068343192339,0.0,0.0,0.400000005960464,-0.0075646466575563,0.249000996351242,0.0218971818685532,-0.00805394724011421,0.0,0.0,5.11983489990234,0.0,0.0,34.0,107.411514282227,0.0,2.0,0.0,0.666666686534882,-51.3258361816406,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-12.0279626846313,7.84538078308105,16.0168704986572,8.0,2.38110160827637,0.0,23.4612293243408,0.668387711048126,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.63411474227905,269.149871826172,5.0,11.9989995956421,0.0,37.827,128.611373901367,0.0,0.0,0.0,1.45221078395844,6.0,0.0,0.12855489552021,8.24563312530518,0.0,0.0,0.0,0.0152145158499479,0.265893131494522,0.0,0.0,30.1527004241943,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,34.5780906677246,0.0,0.0,3.46920323371887,-0.861999988555908,-26.3836307525635,2.0,-13.2256078720093,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,5.0,2.4318516254425,22.0,26.8426666259766,0.0,0.0,0.0,1.0,1.85162401199341,0.10469364374876,0.0,0.0,0.0,0.0,0.0,0.0,0.985598564147949,0.0,0.0,0.0,0.0,0.569364666938782,0.40824830532074,0.0527046285569668,0.0,0.0,0.0,0.607325255870819,68.0309982299805,32.7599983215332,0.0,-0.393309623003006,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,140.524520874023,0.16666667163372,167.848022460938,0.0,101.019996643066,0.117851130664349,274.660095214844,0.0,0.0,60.4276504516602,0.0,0.266856014728546,0.0,0.0,25.0,0.0,-0.203615352511406,0.0,0.0,-0.102068468928337,0.0,0.0,1.0,8.47524166107178,0.0,0.0,0.0,0.0,0.0,0.427197813987732,0.333333343267441,0.0,219.441909790039,0.0,-0.641600012779236,0.0,-0.6225,0.0,17.0,0.0,2.0,94.9977493286133,0.0,72.4847793579102,0.0,3.20000004768372,3.0,8.52631855010986,0.0,1.0,0.20412415266037,0.0,0.0,2.0,3.2,0.639999985694885,0.0,2.0,1.0,0.0,0.0,0.0,2.84702563285828,0.326530612244898,0.0,0.0,0.0,10.8847579956055,0.0,0.0,0.390382289886475,1.0,1.65710175037384,0.0,6.54893827438354,0.310963600873947,0.0,1.0,1.13791596889496,0.170127391815186,5.99627590179443,0.590206503868103,0.2,0.439337313175201,0.0,3.66418385505676,0.20412415266037,0.0,0.0,0.105409257113934,0.0,3.10656094551086,108.833946228027,5.0,0.0,0.0,0.0,0.0,0.0,114.96305847168,0.0,1.0,0.431201785802841,0.124294184148312,0.0,65.0820922851562,11.0,0.0,0.0,0.0,0.279183804988861,32.9785003662109,0.275024473667145,1.57000005245209,0.0,0.288675129413605,2.75469613075256,0.0,2.0,0.20412415266037,1.0,0.609617710113525,0.0,0.0,0.0,0.277053087949753,0.733143985271454,32.76,0.0,0.0,-0.100388512015343,0.0,5.0,0.0,0.0,1.0,0.55940043926239,-0.0761098116636276,0.0,0.0,0.333333343267441,0.0379717871546745,0.411650568246841,0.0658017620444298,0.0,0.0,0.0,2.44779491424561,0.0,0.0,22.0,96.059211730957,0.0,0.0,0.0,0.5,-73.2946929931641,0.0,0.0,0.0,0.0,0.0,0.5,-36.7412261962891,5.44575548171997,15.9977836608887,5.0,2.0,0.0,6.84685850143433,12.2290506362915,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.65949654579163,263.9072265625,0.0,11.9970207214355,0.0,16.8258,201.365386962891,0.0,1.0,1.0,1.30752611160278,0.0,0.0,0.117851130664349,23.6864261627197,0.0,0.0,0.0,0.0,0.515052974224091,0.0,0.0,17.0060005187988,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,0.0,99.3533935546875,0.0,0.0,15.9937772750854,4.57399988174438,-224.113357543945,7.0,-19.2234859466553,0.142857149243355,5.85798120498657,0.0,0.0,47.0,0.0,0.0,0.0,21.1290283203125,1.0,0.905443370342255,29.0,13.7780961990356,150.0,5.00157833099365,0.0,5.0,6.32910251617432,7.0,12.8519191741943,0.281334728002548,0.0,0.0,0.0,0.0,8.75294589996338,4.0,10.1912679672241,0.0,0.0,0.0,0.0,0.425518333911896,8.52895259857178,2.73944330215454,0.0,6.49790143966675,3.91983461380005,0.742508113384247,368.258990287781,72.8300018310547,4.94518232345581,-0.391941726207733,5.15105819702148,0.0,0.0,3.43841361999512,0.0,3.0,6.0,0.0,1.0,0.0,9.0,90.2458648681641,0.0,401.158569335938,0.0,3677.05004882812,0.0,1555.07690429688,0.0,0.0,49.6634140014648,0.0,0.209049433469772,0.0,0.0,609.0,0.105379417538643,-0.471556812524796,0.0,0.245634317398071,-0.0404481291770935,0.0,0.0,8.0,45.1034507751465,0.0,0.382096260786057,0.0,0.0,0.0,0.510568797588348,1.25992107391357,0.0,599.147094726562,0.0,-0.099200002849102,0.0,4.19550000000001,2.0,2246.0,0.0,4.0,375.909271240234,0.0,847.94580078125,0.0,23.6586894989014,13.0,15.0141220092773,0.0,10.5433883666992,2.3577835559845,0.0,0.0,5.0,23.6586888657648,6.0357141494751,0.0,5.0,10.5433884297521,0.0,0.419363737106323,0.0,18.1737003326416,6.03571428571429,0.0,14.3701467514038,0.0,70.2545471191406,0.0,0.0,0.130906268954277,1.0,11.2594976425171,3.0,32.8723449707031,0.426596373319626,7.0,1.0,9.3550271987915,0.398565471172333,33.3246421813965,6.37456750869751,0.225806451612903,6.93497276306152,0.0,48.8698577880859,4.76005983352661,0.0,0.0,5.06989574432373,0.0,51.6492881774902,2088.47900390625,31.0,7.66808891296387,3.79962778091431,50.8661346435547,10.5091991424561,0.0,2457.00122070312,0.0,7.0,1.80132865905762,0.11262684315443,2.59690475463867,3468.18408203125,65.0,0.0,0.0,1.77381491661072,0.116605758666992,3710.44653320312,0.117290712893009,3.54999995231628,0.0,0.0,75.40087890625,3424.6171875,5.0,0.0,1.0,0.869093716144562,0.0,0.0,0.0,0.620561122894287,0.79095059633255,72.83,0.179152488708496,0.0,-0.307272553443909,0.0,31.0,0.0,3.0,2.0,1.78416240215302,0.0921952575445175,0.0,0.516591250896454,0.461538463830948,-0.183417841792107,0.00984064023941755,0.031591210514307,0.0991506651043892,0.0,0.0,7.81788110733032,0.0,0.0,150.0,144.117202758789,0.0,2.0,0.0,0.857142865657806,-325.087951660156,0.0,0.0,0.0,0.0,0.0,7.78499889373779,-27.8846569061279,12.2281122207642,15.9997577667236,31.0,26.1195201873779,0.0,181.164978027344,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24397087097168,545.275756835938,4.0,11.996636390686,0.0,110.8378,1229.98901367188,0.0,1.0,1.0,1.36268353462219,4.0,0.0,1.41102302074432,21.7787570953369,0.0,0.0,0.0,0.211724609136581,0.173713371157646,0.0,0.0,105.645500183105,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.0,71.4000778198242,0.0,0.0,6.30837059020996,0.296000003814697,-99.9573440551758,0.0,-15.7317485809326,0.0,4.58496236801147,2.0,0.0,21.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,12.0,5.46410179138184,60.0,4.18724060058594,0.0,0.0,0.0,0.0,5.154700756073,0.211468711495399,0.0,0.0,0.0,0.0,0.0,0.0,4.97606754302979,0.0,0.0,0.0,0.0,0.553701817989349,2.87293410301208,0.622966289520264,0.0,1.65868926048279,0.608342826366425,0.571464598178864,176.071994781494,52.0400009155273,0.829344630241394,-0.298506677150726,0.623713552951813,0.0,0.0,0.222222223877907,0.0,6.0,0.0,0.0,0.0,0.0,0.0,158.957092285156,0.0,-42.7605438232422,0.0,124.059997558594,0.0,499.944610595703,0.0,0.0,66.1069564819336,0.0,0.559869766235352,0.0,6.0,102.0,0.015625,-0.783796012401581,0.0,0.0416649766266346,-0.123357430100441,0.0,6.0,0.0,7.86482810974121,0.0,0.0,0.0,0.0,0.0,0.358797997236252,0.0,0.0,198.156051635742,0.0,-1.35080003738403,0.0,1.4074,0.0,174.0,0.0,0.0,56.1297225952148,0.25,78.5794448852539,0.0,10.0833330154419,5.0,7.87591409683228,0.0,3.3950617313385,1.15470051765442,0.0,0.0,2.0,10.0833333333333,1.5625,0.0,2.0,3.39506172839506,0.0,0.666666686534882,0.0,5.66655826568604,1.5625,0.0,9.12546539306641,0.0,17.6551723480225,0.0,0.0,0.445116877555847,2.0,2.83327913284302,0.0,18.7281532287598,0.484612584114075,0.0,0.0,2.08327913284302,0.38350522518158,14.6595106124878,2.41929292678833,0.0,1.33128607273102,0.0,23.3190212249756,3.64273452758789,0.0,0.0,0.670612394809723,0.0,32.7017288208008,428.145843505859,12.0,4.97606754302979,0.332821518182755,21.2149410247803,7.01965713500977,0.0,493.655242919922,0.0,0.0,0.011954172514379,0.00189496984239668,0.12077809125185,686.674499511719,16.0,0.0,0.0,0.0181029047816992,0.210949867963791,664.532165527344,0.140734255313873,1.46000003814697,0.0,0.0,9.45516586303711,321.656311035156,2.0,0.0,0.0,0.554883122444153,6.0,0.0,0.0,0.349991887807846,0.440130263566971,52.04,0.0370370373129845,0.0,-0.00840282440185547,0.0,12.0,0.0,0.0,0.0,0.616165339946747,-0.160521671175957,0.0,0.222222223877907,0.200000002980232,-0.0930194854736328,1.82466065883636,0.0617574416100979,0.00797213707119226,0.0,0.0,3.87712335586548,0.0,0.0,60.0,199.93684387207,0.0,0.0,0.0,0.25,-279.903839111328,0.0,0.0,0.0,4.0,0.0,0.0,-44.0525588989258,7.48176908493042,19.0020370483398,12.0,0.0,0.0,15.8756656646729,3.94347906112671,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.06046724319458,157.176300048828,8.0,11.9975233078003,0.0,35.0988,220.040740966797,0.0,2.0,0.0,1.39711236953735,0.0,0.0,0.333319813013077,22.0543937683105,0.0,0.0,0.0,0.0724116191267967,0.212510630488396,4.0,0.0,38.5666007995605,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,94.909065246582,0.0,,7.38752269744873,2.68199992179871,-61.7304763793945,2.0,-9.66379737854004,0.0,4.70043992996216,0.0,,18.0,0.0,,0.0,10.0080718994141,1.0,0.0,13.0,6.01974439620972,62.0,8.66079711914062,,0.0,1.14471423625946,2.0,5.70230436325073,0.175847336649895,0.0,0.0,0.0,,1.5,1.0,4.09772968292236,,0.0,0.0,0.0,0.52132660150528,2.92551803588867,0.642356038093567,,2.08057975769043,0.643627762794495,0.547506332397461,176.086996078491,68.2799987792969,1.45856332778931,-0.275286048650742,0.635187149047852,0.0,0.0,0.481853455305099,0.0,5.0,0.0,0.0,0.0,,0.0,0.0,0.0,-86.181510925293,,205.059997558594,0.0,256.730163574219,,0.0,32.0950317382812,,0.609168946743011,,6.0,123.0,0.0240562614053488,-0.396213889122009,,0.0455728359520435,-0.0620265901088715,,3.0,0.0,9.0712423324585,,1.44224953651428,,0.0,,0.219182327389717,0.0,,394.716217041016,0.0,0.548799991607666,0.0,2.8578,0.0,240.0,,1.0,60.8918228149414,0.0,39.6050796508789,0.0,11.0769233703613,6.0,3.00463151931763,0.0,4.48148155212402,1.20511829853058,3.0,,4.0,11.0769230769231,2.72108840942383,0.0,0.0,4.48148148148148,,0.398974478244781,,6.75947093963623,2.72108843537415,0.0,1.65096366405487,,21.7287578582764,,0.0,0.0,0.0,3.41554427146912,0.0,16.8178520202637,0.509990632534027,0.0,0.0,2.48500919342041,0.324716061353683,15.5462341308594,2.3988471031189,0.153846153846154,1.60023438930511,0.0,21.5420475006104,2.49942326545715,0.0,,0.908044517040253,0.0,21.4876613616943,520.869018554688,13.0,3.04623436927795,0.545857548713684,18.0132789611816,3.673011302948,0.0,590.211669921875,,2.0,0.168770268559456,0.0228453148156404,0.23871710896492,780.119567871094,19.0,,,0.0595029816031456,0.239328980445862,712.9287109375,0.202244848012924,1.57000005245209,,0.0,12.7805261611938,442.694610595703,0.0,0.0,0.0,1.0,6.0,0.0,,0.115718580782413,0.390831053256989,91.64,0.0680413842201233,0.0,0.00488941185176373,,13.0,0.0,0.0,,0.254203170537949,-0.00726375402882695,,0.146608799695969,0.5,-0.00685753207653761,0.301181435585022,0.0192850716412067,-0.0708917006850243,,0.0,4.81990528106689,,,62.0,240.448867797852,,,,1.0,-156.392044067383,,,,0.0,0.0,1.65096366405487,-24.4829006195068,8.25090026855469,16.0169982910156,13.0,5.85380077362061,0.0,22.1194076538086,0.604231178760529,2.0,1.0,0.25,0.0,,0.0,,6.0,,3.59882807731628,154.267349243164,12.0,11.9989995956421,0.0,48.823,100.338119506836,,0.0,,1.25049960613251,0.0,,0.357958495616913,7.61213064193726,,,0.0,0.0604486875236034,0.194819450378418,,0.0,11.273699760437,0.0,,,5.0,,,0.0,
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,46.818000793457,0.0,0.0,4.31229257583618,2.34800004959106,-16.8117809295654,5.0,-3.69455432891846,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,1.0,1.14471423625946,5.0,2.27005553245544,16.0,6.08793878555298,0.0,0.0,1.88988161087036,1.0,1.80209517478943,0.0612239465117455,0.0,0.0,0.0,0.0,2.38110160827637,1.0,0.816496610641479,0.0,0.0,0.0,0.0,0.485876083374023,0.0,0.144337564706802,0.0,0.0,0.0,0.597601294517517,60.0549983978271,0.0,0.0,-0.159536510705948,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,100.246879577637,0.0,124.0,0.0,129.343994140625,0.0,0.0,21.1072788238525,0.0,0.360846072435379,0.0,0.0,19.0,0.0,-0.129575490951538,0.0,0.0,-0.0284754894673824,0.0,0.0,0.0,8.74565601348877,0.0,0.0,0.0,0.0,0.0,0.153854951262474,0.0,0.0,360.201446533203,0.0,1.8614000082016,0.0,1.7485,2.0,18.0,0.0,1.0,82.9270706176758,0.0,29.778112411499,0.0,5.0,3.0,3.90831732749939,0.0,2.25,0.40824830532074,0.0,0.0,0.0,5.0,4.0,0.0,0.0,2.25,0.0,0.0,0.0,3.49156379699707,4.0,0.0,0.0,0.0,14.1343441009521,0.0,0.0,0.0,0.0,1.55047678947449,1.0,5.0,0.577608168125153,0.0,0.0,1.05047678947449,0.380312919616699,4.0,1.64002048969269,0.25,0.348461717367172,0.0,4.0,0.40824830532074,2.0,0.0,0.0,0.0,2.0,186.856338500977,4.0,0.0,0.0,0.0,0.0,0.0,163.763259887695,0.0,1.0,0.12094546854496,0.0280466750264168,0.0,144.089981079102,13.0,0.0,0.0,0.0,0.193730294704437,59.185001373291,0.171055272221565,2.00999999046326,0.0,0.0,4.69115209579468,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.00146101729478687,0.639153897762299,0.0,0.0,0.0,-0.000482969044242054,0.0,4.0,0.0,1.0,0.0,0.229512482881546,-0.000239547895034775,0.0,0.0,0.333333343267441,-7.99172357801581e-06,3.46480989456177,0.0301230512559414,0.0,0.0,0.0,2.55132627487183,0.0,0.0,16.0,129.977279663086,0.0,0.0,0.0,0.5,-46.6732749938965,0.0,0.0,0.0,0.0,0.0,0.0,-10.2569122314453,7.23342752456665,12.1100559234619,4.0,1.0,0.0,9.50950813293457,4.66200256347656,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.24886846542358,230.224151611328,4.0,11.8900003433228,0.0,25.011,82.6707229614258,0.0,0.0,0.0,1.21733927726746,4.0,0.0,0.20412415266037,10.8503665924072,0.0,0.0,0.0,0.0,0.274197518825531,0.0,0.0,24.5764007568359,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,0.0,145.193710327148,0.0,0.0,12.2526798248291,1.48300004005432,-245.696395874023,0.0,-24.5693225860596,0.0,5.32192802429199,0.0,0.0,35.0,0.0,0.0,0.0,14.1125192642212,2.0,0.0,20.0,9.64786720275879,106.0,7.99811172485352,0.0,0.0,0.0,1.0,8.83007526397705,0.211560651659966,0.333333343267441,0.0,0.0,0.0,0.0,0.0,7.40545177459717,0.0,0.0,0.0,0.0,0.510237336158752,5.95521259307861,1.01429498195648,0.0,5.36437368392944,1.33400309085846,0.737652838230133,275.629993438721,65.1800003051758,3.69098973274231,-0.364829391241074,1.73180627822876,0.0,0.0,2.66987681388855,0.0,11.0,0.0,0.0,1.0,1.0,0.0,166.74870300293,0.0,38.8742866516113,0.0,709.049987792969,0.0,945.369140625,0.0,0.0,76.0217208862305,0.0,0.465207785367966,0.0,12.0,277.0,0.0561312772333622,-0.787223398685455,2.0,0.0661011636257172,-0.078721322119236,0.0,4.0,1.0,15.0852766036987,0.0,0.333333343267441,0.0,0.0,0.0,0.405055522918701,0.0,0.0,391.914916992188,0.0,1.82760000228882,0.0,1.9686,1.0,727.0,0.0,1.0,166.911361694336,0.0,282.446960449219,0.0,14.9173555374146,8.0,17.9012470245361,0.0,6.40582704544067,1.36557853221893,8.0,0.0,4.0,14.9173553719008,3.27662110328674,0.0,4.0,6.40582726326743,0.0,0.358304977416992,0.0,11.1189002990723,3.27662105889352,0.0,8.80800151824951,0.0,39.7187232971191,0.0,0.0,0.298477828502655,2.0,6.41516447067261,2.0,29.98166847229,0.360876083374023,0.0,2.0,4.78530979156494,0.325530081987381,25.2806625366211,3.98861575126648,0.0454545454545455,3.21336913108826,0.0,37.671703338623,3.21724486351013,0.0,0.0,2.22429800033569,0.0,42.9723434448242,1448.38061523438,22.0,4.68551349639893,1.63042032718658,37.893138885498,7.57643508911133,0.0,1713.59143066406,0.0,1.0,1.27773141860962,0.104281790554523,0.91250216960907,2407.62182617188,31.0,0.0,0.0,0.525207579135895,0.177641108632088,2721.72509765625,0.129583105444908,2.55999994277954,0.0,0.0,41.8888320922852,2281.57885742188,4.0,0.0,2.0,0.701522171497345,12.0,0.0,0.0,0.37039378285408,0.534792184829712,65.18,0.170103460550308,0.0,-0.186526447534561,0.0,22.0,0.0,0.0,0.0,0.904973983764648,-0.111451342701912,0.0,0.214363172650337,0.5,0.172561839222908,3.34012174606323,0.0573564767837524,-0.0873673632740974,0.0,0.0,6.98633241653442,0.0,0.0,106.0,259.894683837891,0.0,0.0,0.0,1.0,-439.793090820312,0.0,0.0,0.0,1.0,0.0,8.66304111480713,-43.9787406921387,11.2746505737305,34.9688529968262,22.0,17.0809097290039,0.0,89.7465133666992,5.67595481872559,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.37996768951416,298.768951416016,17.0,11.8500003814697,0.0,73.646,505.576049804688,0.0,2.0,2.0,1.27616894245148,0.0,0.0,0.580405831336975,32.0429801940918,0.0,0.0,0.0,0.0649522319436073,0.215536266565323,0.0,0.0,84.3552017211914,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,15.0968236923218,0.0,0.0,4.21959447860718,-0.174999997019768,-9.62382507324219,0.0,-2.49385213851929,0.0,3.58496260643005,0.0,0.0,2.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,6.0,2.8938467502594,26.0,4.8187837600708,0.0,0.0,0.666666686534882,0.0,2.38962864875793,0.0551623143255711,0.5,0.0,0.0,0.0,1.0,1.0,1.64384686946869,0.0,0.0,0.0,0.0,0.546312093734741,1.12993609905243,0.20412415266037,0.0,0.288675129413605,0.216506347060204,0.598579823970795,76.0579986572266,25.7800006866455,0.0,-0.330045133829117,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,23.7975635528564,0.0,211.767456054688,0.0,226.020004272461,0.0,197.212600708008,0.0,0.0721687823534012,21.7480220794678,0.0,0.157739534974098,0.0,0.0,29.0,0.0721687823534012,-0.100554779171944,0.0,0.0,-0.0260570757091045,0.0,0.0,1.0,12.2520704269409,0.0,0.0,0.0,0.0,0.0,0.450028419494629,0.0,0.0,285.568389892578,0.0,-0.344300001859665,0.0,0.7181,0.0,26.0,0.0,4.0,80.610466003418,0.0,51.387035369873,0.0,4.16666650772095,3.0,4.23424530029297,0.0,1.63265311717987,0.288675129413605,0.0,0.0,1.0,4.16666666666667,0.979591846466064,0.0,1.0,1.63265306122449,0.0,0.0,0.0,3.99156379699707,0.979591836734694,0.0,0.0,0.0,15.9079303741455,0.0,0.0,0.076923668384552,1.0,2.36180734634399,0.0,6.71997594833374,0.612549304962158,0.0,1.0,1.62993609905243,0.244505882263184,6.66474103927612,1.03171575069427,0.0,1.02604758739471,0.0,8.02472877502441,0.40824830532074,0.0,0.0,0.649519026279449,0.0,2.0,240.728927612305,6.0,0.433012694120407,0.144337564706802,0.0,0.0,0.0,249.101669311523,0.0,0.0,0.806867122650146,0.191219091415405,0.0,279.905395507812,16.0,0.0,0.0,0.0,0.173206269741058,68.8050308227539,0.193905726075172,1.67999994754791,0.0,0.0,5.21014499664307,0.0,2.0,0.0,0.0,0.923076331615448,0.0,0.144337564706802,0.0,0.126900359988213,0.842260479927063,28.68,0.144337564706802,0.0,-0.0846203714609146,0.0,6.0,0.0,0.0,0.0,0.536918759346008,0.0128357857465744,0.0,0.0,0.333333343267441,0.00833440199494362,0.118542492389679,0.0442416183650494,0.0,0.0,0.0,2.38101196289062,0.0,0.0,26.0,48.799243927002,0.0,0.0,0.0,0.5,-31.1082248687744,0.0,0.0,2.0,0.0,0.0,1.0,-8.06117248535156,7.11350584030151,14.0082683563232,6.0,1.0,0.0,11.4118309020996,4.43972778320312,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,5.49149465560913,260.566711425781,0.0,11.9946517944336,0.0,23.3247,166.104370117188,0.0,2.0,0.0,1.60888981819153,0.0,0.0,0.144337564706802,13.6868495941162,0.0,0.0,0.0,0.0,0.471505552530289,0.0,0.0,24.4801998138428,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,0.0,49.3705024719238,0.0,0.0,11.2399730682373,2.30900001525879,-67.2689971923828,5.0,-8.22391796112061,0.0,5.08746290206909,0.0,0.0,24.0,0.0,0.0,0.0,12.0875759124756,1.0,0.0,17.0,8.32569885253906,82.0,3.46099805831909,0.0,1.0,1.54030930995941,4.0,6.75906276702881,0.270336866378784,0.0,0.0,0.0,0.0,1.27788615226746,1.0,5.68933820724487,0.0,0.0,0.0,0.0,0.413960367441177,4.62443065643311,0.864102184772491,0.0,3.68870615959167,1.33257591724396,0.698072254657745,214.158994674683,,1.93473386764526,-0.342147678136826,1.63378167152405,0.0,0.0,1.33747947216034,0.0,5.0,4.0,0.0,1.0,0.0,4.0,49.1490058898926,0.0,277.179412841797,0.0,1097.03002929688,0.0,656.776123046875,0.0,0.0,35.2116546630859,0.0,0.212484672665596,0.0,6.0,218.0,0.10424380004406,-0.289517611265182,0.0,0.0601851865649223,-0.0353947468101978,0.0,1.0,2.0,24.3049335479736,0.0,0.0,0.0,0.0,0.0,0.482162773609161,0.5,0.0,432.87646484375,0.0,-0.24889999628067,0.0,2.6283,1.0,498.0,0.0,1.0,182.978042602539,0.0,249.313812255859,0.0,13.4320983886719,8.0,8.74899482727051,0.0,6.80529308319092,0.68014669418335,5.0,0.0,2.0,13.4320987654321,3.48444437980652,0.0,2.0,6.80529300567108,0.0,0.189678534865379,0.0,10.186375617981,3.48444444444444,0.0,4.24264049530029,0.0,40.0130653381348,0.0,0.0,0.101963505148888,1.0,6.18834066390991,1.0,18.9089260101318,0.381265491247177,1.0,0.0,4.46791315078735,0.377152651548386,19.3286457061768,4.23918533325195,0.222222222222222,3.36460781097412,0.0,24.9372081756592,1.8681206703186,0.0,0.0,2.48328709602356,0.0,26.1590156555176,1054.17102050781,18.0,3.36159896850586,1.79604709148407,27.4318542480469,4.75333595275879,0.0,1203.17687988281,0.0,4.0,1.61950612068176,0.14408452808857,0.845025241374969,1579.63537597656,36.0,0.0,0.0,0.519906163215637,0.109072133898735,1601.21801757812,0.198366895318031,2.67000007629395,0.0,0.0,38.3926544189453,1420.56274414062,3.0,0.0,0.0,0.898036479949951,6.0,0.0,0.0,0.349337607622147,0.787515342235565,42.91,0.20412415266037,1.0,-0.201580375432968,0.0,18.0,0.0,0.0,1.0,1.07301652431488,0.0535271354019642,0.0,0.117851130664349,0.5,-0.10970252007246,0.0619512088596821,0.0376546159386635,0.15883906185627,0.0,0.0,5.38128137588501,0.0,0.0,82.0,102.42301940918,0.0,1.0,0.0,1.0,-139.55485534668,0.0,0.0,1.0,0.0,0.0,11.120777130127,-17.0611705780029,10.8809442520142,15.9959230422974,18.0,12.4115562438965,0.0,86.5772094726562,0.262011617422104,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.89371013641357,379.602447509766,6.0,11.9943561553955,0.0,65.2496,517.221252441406,0.0,1.0,0.0,1.27738857269287,2.0,0.0,0.34552201628685,18.150484085083,0.0,0.0,0.0,0.0711294487118721,0.233708947896957,0.0,0.0,65.4906005859375,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,92.993782043457,0.0,0.0,8.67974090576172,1.20700001716614,-117.06867980957,11.0,-14.1794424057007,1.5,4.45943164825439,0.0,0.0,12.0,0.0,0.0,0.0,8.90577697753906,0.0,0.25,11.0,5.03782272338867,46.0,3.13664197921753,0.0,0.0,0.5,4.0,4.45028877258301,0.457887351512909,0.0,0.0,0.0,0.0,0.400000005960464,2.0,3.03234791755676,0.0,0.0,0.0,0.0,0.440466374158859,1.24069023132324,0.504617691040039,0.0,0.901047587394714,0.386088639497757,0.729863286018372,213.919996261597,54.5699996948242,0.40824830532074,-0.287472993135452,0.272350877523422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,66.2688827514648,0.0,22.4781932830811,0.0,179.070007324219,0.0,557.244201660156,0.0,0.0,50.4673194885254,0.0,0.474609404802322,0.0,0.0,94.0,0.0,-0.597479701042175,0.0,0.0,-0.0723671689629555,0.0,0.0,0.0,22.6784496307373,0.0,0.0,0.0,0.0,0.0,0.334937065839767,1.5,0.0,376.37939453125,0.0,1.03320002555847,0.0,2.6804,2.0,168.0,0.0,0.0,102.943717956543,0.0,129.594512939453,0.0,11.0,6.0,8.15983009338379,0.0,4.79289960861206,1.33502495288849,0.0,0.0,4.0,11.0,4.44444465637207,0.176776692271233,4.0,4.79289940828402,0.0,0.0,0.0,7.6492862701416,4.44444444444444,0.0,0.0,0.0,22.9055519104004,0.0,0.0,0.149710029363632,0.0,3.57076072692871,1.0,35.1737976074219,0.477007985115051,0.0,0.0,2.79270768165588,0.34768483042717,24.6407566070557,3.01781415939331,0.4,1.21125984191895,0.0,34.3316535949707,2.12078189849854,0.0,0.0,0.517270445823669,0.0,22.4316387176514,341.682891845703,10.0,1.92951393127441,0.284269422292709,22.2203903198242,1.3216780424118,0.0,340.519897460938,0.0,4.0,0.675791501998901,0.0778584852814674,0.146458253264427,375.244720458984,18.0,0.0,0.0,0.0,0.180842518806458,310.168304443359,0.363705605268478,1.12999999523163,0.0,0.0,20.4562301635742,243.106704711914,4.0,0.0,0.0,0.85029000043869,0.0,0.0,0.0,0.62253075838089,0.525390565395355,54.57,0.0,0.0,-0.606948912143707,0.0,10.0,0.0,1.0,3.0,0.661407470703125,0.545852959156036,0.0,0.0,0.5,-0.253500878810883,1.06750226020813,0.0416450649499893,-0.153742998838425,0.0,0.0,4.98613500595093,0.0,0.0,46.0,210.085037231445,1.0,1.0,0.0,1.0,-264.473358154297,0.0,0.0,0.0,2.0,0.0,0.0,-32.033203125,8.39773941040039,34.970157623291,10.0,1.0,0.0,39.304759979248,0.320574879646301,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.13474416732788,232.563232421875,7.0,11.9985990524292,0.0,42.4985,292.770874023438,0.0,0.0,0.0,1.25241148471832,2.0,0.0,0.553819298744202,18.4341163635254,0.0,0.0,0.0186432246118784,0.0,0.227560520172119,0.0,0.0,42.2757987976074,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,54.4120941162109,0.0,0.0,5.74765634536743,0.722000002861023,-65.7976989746094,3.0,-10.9234132766724,0.5,4.32192802429199,0.0,0.0,10.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,10.0,4.73638200759888,46.0,11.2914743423462,0.0,0.0,0.447213590145111,2.0,4.09142303466797,0.170067086815834,0.0,0.0,0.0,0.0,1.5,1.0,3.10194778442383,0.0,0.0,0.0,0.0,0.608690738677979,2.08992266654968,1.12669742107391,0.0,1.28006839752197,0.96075040102005,0.485542684793472,246.966996192932,38.689998626709,0.835406422615051,-0.417714297771454,1.11569237709045,0.0,0.0,0.136082768440247,0.0,0.0,2.0,0.0,1.0,0.0,2.0,94.3653335571289,0.0,85.2073822021484,0.0,351.040008544922,0.0,453.744201660156,0.0,0.039283711463213,46.7142372131348,0.0,0.386459350585938,0.0,0.0,89.0,0.050458237528801,-0.467325061559677,0.0,0.108646027743816,-0.0775830298662186,0.0,0.0,3.0,19.4472770690918,0.0,0.0,0.0,0.0,0.0,0.504769206047058,0.577350258827209,0.0,280.863159179688,0.0,0.757499992847443,0.0,0.5437,0.0,121.0,0.0,4.0,86.3843307495117,0.0,104.460052490234,0.0,8.10000038146973,6.0,6.60509967803955,0.0,3.40828394889832,0.70412415266037,0.0,0.0,3.0,8.1,1.99111115932465,0.0,3.0,3.40828402366864,0.0,0.16666667163372,0.0,7.94543743133545,1.99111111111111,0.0,1.65096366405487,0.0,25.6507225036621,0.0,0.0,0.251487672328949,1.0,4.50303983688354,0.0,122.962066650391,0.551641523838043,0.0,1.0,4.28472709655762,0.280239075422287,21.2263793945312,1.61071789264679,0.2,1.93882322311401,0.0,34.8988609313965,1.4851268529892,0.0,0.0,1.18412029743195,0.0,38.2523918151855,649.232971191406,10.0,1.58329737186432,0.802286446094513,27.2384014129639,1.59039437770844,0.0,689.927185058594,0.0,2.0,1.08737742900848,0.189186230301857,0.429510623216629,836.4453125,21.0,0.0,0.0,0.0621117502450943,0.147931024432182,590.442687988281,0.173536017537117,1.67999994754791,0.0,0.0,9.97946548461914,391.256774902344,3.0,0.0,1.0,0.748512327671051,0.0,0.117851130664349,0.0,0.448450475931168,0.613540649414062,38.69,0.151374712586403,0.0,-0.232230767607689,0.0,10.0,0.0,0.0,2.0,0.741922616958618,-0.0793997123837471,0.0,0.267528623342514,0.5,0.0883279070258141,0.57380622625351,0.0469124093651772,0.0226432234048843,0.0,0.0,3.04956126213074,0.0,0.0,46.0,145.010559082031,0.0,0.0,0.0,1.0,-175.35368347168,0.0,0.0,0.0,1.0,0.0,0.5,-29.1113624572754,11.7190961837769,126.904472351074,10.0,2.94168281555176,0.0,21.0683002471924,5.73542451858521,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.20426750183105,230.21794128418,0.0,11.9963550567627,0.0,45.1808,278.390502929688,0.0,1.0,1.0,1.66510152816772,2.0,0.0,1.01856088638306,17.6028728485107,0.0,0.0,0.0,0.140859037637711,0.324988603591919,0.0,0.0,45.0453987121582,0.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.0,33.2185211181641,0.0,0.0,5.40829277038574,-1.56200003623962,-47.96826171875,2.0,-11.5661087036133,0.0,4.32192802429199,0.0,0.0,12.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,10.0,4.73638200759888,46.0,3.60753035545349,0.0,0.0,0.0,1.0,4.04189395904541,0.166036695241928,0.0,0.0,1.0,0.0,0.0,0.0,3.28412985801697,0.0,0.0,0.0,0.0,0.548570513725281,2.02984499931335,0.478354722261429,0.0,1.56730246543884,0.445083528757095,0.477938175201416,136.061996459961,66.7600021362305,0.786590874195099,-0.394000768661499,0.467351496219635,0.0,0.0,0.232307806611061,0.0,1.0,3.0,0.0,1.0,0.0,3.0,156.507553100586,0.0,120.874458312988,0.0,310.040008544922,0.0,469.569549560547,0.0,0.0,56.7035598754883,0.0,0.314143270254135,0.0,0.0,88.0,0.0340206921100616,-0.453629642724991,0.0,0.0531596653163433,-0.109379194676876,0.0,0.0,2.0,13.8060703277588,0.0,0.669432938098907,0.0,0.0,0.0,0.482194572687149,0.908560276031494,0.0,168.674270629883,0.0,-1.48800003528595,0.0,-0.1623,0.0,117.0,0.0,2.0,72.5246963500977,0.0,104.727226257324,0.0,8.10000038146973,6.0,6.87285852432251,0.0,3.40828394889832,0.675528645515442,0.0,0.0,3.0,8.1,1.99111115932465,0.0,4.0,3.40828402366864,0.0,0.16666667163372,0.0,5.48694467544556,1.99111111111111,0.0,1.65096366405487,0.0,20.4359302520752,0.0,0.0,0.481292456388474,2.0,3.16990160942078,1.0,13.0978765487671,0.497122555971146,0.0,2.0,2.32415080070496,0.250738531351089,11.6604595184326,1.35606741905212,0.1,1.49394929409027,0.0,15.6567354202271,1.5738000869751,0.0,0.0,0.856784701347351,0.0,15.9838666915894,378.825378417969,10.0,1.63432478904724,0.554460108280182,8.10283660888672,2.11185693740845,0.0,416.224792480469,0.0,1.0,1.07767379283905,0.199263215065002,0.192049995064735,519.536376953125,20.0,0.0,0.0,0.0339391753077507,0.16249868273735,422.097106933594,0.146140590310097,1.67999994754791,0.0,0.0,8.70068645477295,185.882354736328,4.0,0.0,1.0,0.518707573413849,0.0,0.0,0.0,0.506349146366119,0.685856699943542,70.67,0.0680413842201233,0.0,-0.115065477788448,0.0,10.0,0.0,0.0,1.0,0.990391850471497,-0.268433809280396,0.0,0.184195280075073,0.5,0.139335572719574,2.21414399147034,0.0649957358837128,-0.0224897805601358,0.0,0.0,2.97455143928528,0.0,0.0,46.0,102.153686523438,0.0,1.0,0.0,1.0,-147.512115478516,0.0,0.0,0.0,0.0,0.0,1.14471423625946,-35.5681266784668,7.39882612228394,15.9989624023438,10.0,5.41988611221313,0.0,18.455982208252,2.60897397994995,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.14775705337524,223.028137207031,1.0,11.9968357086182,0.0,32.5656,322.057434082031,0.0,2.0,2.0,1.52788770198822,0.0,0.0,0.292471557855606,21.1354312896729,0.0,0.0,0.0,0.0263523142784834,0.272417098283768,0.0,0.0,32.7886009216309,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,0.0,64.4767532348633,0.0,0.0,9.2824649810791,1.86800003051758,-102.949295043945,2.0,-10.9984216690063,0.0,5.0,0.0,0.0,29.0,0.0,0.0,0.0,11.5960121154785,1.0,0.0,16.0,7.71437931060791,82.0,4.03751707077026,0.0,0.0,1.82960724830627,2.0,6.53385829925537,0.157225295901299,0.5,0.0,0.0,0.0,1.0,1.0,6.08689212799072,0.0,0.0,0.0,0.5,0.46074441075325,5.18376588821411,1.4493944644928,0.0,3.36784696578979,2.14442944526672,0.710998892784119,204.143995285034,65.1800003051758,1.9000962972641,-0.348187655210495,1.9278998374939,0.0,0.0,1.14323508739471,1.0,5.0,2.0,0.0,1.0,0.0,1.0,115.630653381348,0.0,147.060623168945,0.0,721.039978027344,0.0,702.674011230469,0.0,0.0,48.4394035339355,0.0,0.33291682600975,0.0,6.0,182.0,0.0497526861727238,-0.531564474105835,2.0,0.0531877316534519,-0.0567888356745243,0.0,1.0,0.0,17.9448986053467,0.0,0.25,0.0,0.0,0.0,0.261749655008316,0.0,0.0,324.451446533203,0.0,-0.0487999990582466,0.0,1.0897,2.0,385.0,0.0,1.0,129.195495605469,0.0,206.284973144531,0.0,12.4567470550537,7.0,10.3188924789429,0.0,5.10416650772095,1.00236427783966,5.0,0.0,4.0,12.4567474048443,2.07999992370605,0.0680413842201233,4.0,5.10416666666667,0.0,0.635379731655121,0.0,9.08981895446777,2.08,0.130245730280876,1.5,0.0,34.2591018676758,0.0,3.0,0.262747913599014,2.0,5.24822664260864,2.0,18.268913269043,0.542008280754089,1.0,2.0,3.72977161407471,0.278508692979813,18.3289241790771,2.5852472782135,0.117647058823529,3.00131630897522,0.0,26.4634742736816,3.47784781455994,0.0,0.0,2.04045033454895,0.0,32.6538467407227,1051.5244140625,17.0,6.60510015487671,1.1406843662262,30.8710651397705,7.6841197013855,0.0,1240.61218261719,0.0,2.0,1.43446779251099,0.154535219073296,0.505922913551331,1771.33215332031,30.0,0.0,0.0,0.262227296829224,0.175217062234879,1914.24694824219,0.13725620508194,2.33999991416931,0.0,0.0,24.8632106781006,1441.53625488281,4.0,0.0,2.0,0.737252116203308,6.0,0.0,0.0,0.32059434056282,0.667083144187927,65.18,0.160987630486488,0.0,-0.212544590234756,0.0,17.0,0.0,0.0,0.0,1.06512403488159,0.159972921013832,0.0,0.244569525122643,0.428571432828903,-0.221301794052124,0.00238144001923501,0.0532801747322083,0.114645019173622,0.0,0.0,5.26275014877319,0.0,0.0,82.0,146.5107421875,0.0,0.0,0.0,0.75,-233.932006835938,0.0,0.0,0.0,0.0,0.0,7.47801208496094,-24.9917488098145,11.9546918869019,15.9959230422974,17.0,7.91333341598511,0.0,53.6623420715332,3.2884087562561,0.0,1.0,0.0,2.94171333312988,0.0,0.0,0.0,6.0,0.0,5.91479682922363,293.571350097656,6.0,11.8500003814697,0.0,57.788,468.742004394531,0.0,2.0,2.0,1.2645024061203,2.0,0.0,0.510998368263245,23.4476528167725,0.0,0.0,0.0441941730678082,0.175469577312469,0.217442318797112,0.0,1.0,62.2924003601074,0.0324090607464314,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.0,92.7434005737305,0.0,0.0,5.89370203018188,2.74000000953674,-57.9232330322266,3.0,-9.0383825302124,0.0,4.32192802429199,0.0,0.0,11.0,0.0,0.0,0.0,7.61288404464722,1.0,0.0,10.0,4.60517168045044,48.0,9.53735637664795,0.0,0.0,0.0,1.0,4.70095920562744,0.321513444185257,0.0,0.0,0.0,0.0,0.0,0.0,2.82991647720337,0.0,0.0,0.0,0.0,0.557454288005829,1.96861410140991,1.49315965175629,0.0,1.3690824508667,1.47436606884003,0.616160869598389,190.435995101929,0.0,0.535074770450592,-0.139393776655197,1.23841691017151,0.0,0.0,0.306186228990555,1.0,5.0,0.0,0.0,0.0,3.0,0.0,9.43459510803223,0.0,-110.761329650879,0.0,135.029998779297,0.0,236.610397338867,0.0,0.0,34.2709846496582,0.0,0.646182060241699,0.0,6.0,78.0,0.0320750139653683,-0.403575390577316,0.0,0.0160375069826841,-0.0629741922020912,0.0,1.0,0.0,6.72603511810303,0.0,0.0,0.0,0.0,0.0,0.127114683389664,0.0,0.0,369.41259765625,0.0,2.89599990844727,0.0,3.5133,0.0,114.0,0.0,1.0,50.7817840576172,0.0,31.715950012207,0.0,8.10000038146973,5.0,3.9450831413269,0.0,2.93877553939819,1.51036298274994,5.0,0.0,0.0,8.1,2.28571438789368,0.288675129413605,0.0,2.93877551020408,0.0,0.433012694120407,0.0,7.2884316444397,2.28571428571429,0.144337564706802,0.0,0.0,22.1939659118652,0.0,1.0,0.0249034333974123,0.0,3.86152362823486,0.0,33.1382598876953,0.522832572460175,0.0,0.0,4.14501667022705,0.321425676345825,15.8552122116089,1.89438724517822,0.1,1.75576961040497,0.0,42.9934730529785,1.86188173294067,0.0,0.0,1.0050995349884,0.0,22.7104244232178,705.213806152344,10.0,2.10315251350403,0.575332462787628,18.7104244232178,2.15055680274963,0.0,778.315246582031,0.0,1.0,0.271009415388107,0.0459828823804855,0.221057251095772,986.991882324219,15.0,0.0,0.0,0.109108947217464,0.224443569779396,738.247131347656,0.469980090856552,1.89999997615814,0.0,0.0,8.58665657043457,407.796630859375,0.0,0.0,0.0,0.975096583366394,6.0,0.0,0.0,0.125463396310806,0.353817939758301,0.0,0.102062076330185,0.0,-0.0871755108237267,0.0,10.0,0.0,0.0,0.0,0.220978289842606,0.0249969717115164,0.0,0.0510310381650925,0.400000005960464,-0.0006580536137335,8.38681602478027,0.0274870451539755,9.9607728770934e-05,0.0,0.0,3.72830533981323,0.0,0.0,48.0,244.804260253906,0.0,0.0,0.0,0.666666686534882,-152.893402099609,0.0,0.0,0.0,3.0,0.0,6.08364343643188,-23.8575954437256,11.6391286849976,34.9710578918457,10.0,3.04182171821594,0.0,16.394458770752,4.43407201766968,0.0,1.0,0.0,1.85053586959839,0.0,0.0,0.0,6.0,0.0,6.76730298995972,134.042922973633,6.0,11.9985513687134,0.0,45.679,83.7170028686523,0.0,0.0,0.0,1.20740151405334,0.0,0.0,1.77655053138733,10.4133892059326,0.0,0.0,0.364465743303299,0.321428567171097,0.178326770663261,0.0,0.0,50.6747016906738,0.121488578617573,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,19.4999122619629,0.0,0.0,2.92630219459534,0.32600000500679,-12.3142938613892,4.0,-5.43168306350708,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,4.0,1.73205077648163,12.0,18.142635345459,0.0,0.0,0.0,0.0,1.73205077648163,0.153052613139153,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.737355470657349,0.0,0.0,0.0,0.0,0.0,0.87976336479187,54.0279989242554,44.0800018310547,0.0,-0.372745186090469,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,91.9878158569336,0.0,96.0864791870117,0.0,52.0200004577637,0.0,158.688949584961,0.0,0.0,39.812915802002,0.0,0.308811187744141,0.0,0.0,9.0,0.0,-0.195015832781792,0.0,0.0,-0.0860190764069557,0.0,0.0,0.0,5.46603488922119,0.0,0.0,0.0,0.0,0.0,0.222221478819847,0.0,0.0,159.299072265625,0.0,-0.0716999992728233,0.0,0.5416,1.0,9.0,0.0,1.0,43.6451835632324,0.0,27.5621566772461,0.0,4.0,2.0,4.57278108596802,0.0,1.33333337306976,0.577350258827209,0.0,0.0,2.0,4.0,,0.0,2.0,1.33333333333333,0.0,0.0,0.0,2.44721364974976,0.0,0.0,0.0,0.0,8.75596523284912,0.0,0.0,0.3660669028759,2.0,0.973606824874878,1.0,5.13445711135864,0.627315998077393,0.0,2.0,0.585410177707672,0.262159526348114,3.49827718734741,0.767157971858978,0.0,0.0,0.0,4.0517430305481,0.0,0.0,0.0,0.0,0.0,0.0,79.0419998168945,3.0,0.0,0.0,0.0,0.0,0.0,64.1731872558594,0.0,0.0,0.174728348851204,0.0597096048295498,0.0,52.4556083679199,9.0,0.0,0.0,0.0,0.258598148822784,0.0,0.346942931413651,1.46000003814697,0.0,0.0,2.00313854217529,0.0,2.0,0.0,1.0,0.633933067321777,0.0,0.0,0.0,0.0965122357010841,0.691188812255859,44.08,0.0,0.0,-0.0441818237304688,0.0,3.0,0.0,0.0,0.0,0.436489254236221,-0.00407429318875074,0.0,0.0,0.5,0.0,0.00514088990166783,0.0724170431494713,0.0,0.0,0.0,1.98441588878632,0.0,0.0,12.0,77.6002044677734,0.0,0.0,0.0,1.0,-49.0049209594727,0.0,0.0,0.0,0.0,0.0,0.0,-21.6154651641846,5.17695713043213,15.9979419708252,3.0,0.0,1.0,5.1954402923584,8.03581714630127,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.88754177093506,173.686676025391,3.0,11.9966878890991,0.0,16.0295,109.684020996094,0.0,2.0,1.0,1.58689296245575,2.0,0.0,0.111803397536278,18.197452545166,0.0,0.0,0.0,0.0,0.552041709423065,0.0,0.0,13.9007997512817,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,44.8648223876953,0.0,0.0,4.24204349517822,-1.49899995326996,-41.406566619873,5.0,-14.3473615646362,0.0,3.32192802429199,1.0,0.0,2.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,5.0,2.41421365737915,14.0,19.945140838623,0.0,0.0,0.0,2.0,1.35355341434479,0.0828494131565094,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.553485035896301,0.353553384542465,0.0,0.0,0.0,0.0,0.712827265262604,68.0349988937378,58.2799987792969,0.0,-0.419731229543686,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,155.001068115234,0.0,179.696258544922,0.0,124.029998779297,0.0,371.550109863281,0.0,0.0,66.7015838623047,0.0,0.276820182800293,0.0,0.0,24.0,0.0,-0.255482405424118,0.0,0.0,-0.0885245725512505,0.0,0.0,0.0,7.42565584182739,0.0,0.0,0.0,0.0,0.0,0.228640764951706,0.0,0.0,247.580703735352,0.0,-1.45299994945526,0.0,-1.558,0.0,20.0,0.0,2.0,117.207260131836,0.0,108.172729492188,1.0,5.0,4.0,12.5054817199707,0.0,4.0,0.0,0.0,0.0,3.0,5.0,4.0,0.0,3.0,4.0,0.0,0.0,0.0,2.93877744674683,4.0,0.0,0.0,0.0,11.8563442230225,0.0,0.0,0.385017603635788,3.0,1.45845627784729,0.0,6.49444532394409,0.531406819820404,0.0,2.0,0.677730917930603,0.177975296974182,4.85826539993286,0.754978895187378,0.5,0.256140977144241,0.0,3.66446256637573,0.0,0.0,0.0,0.0645497217774391,0.0,2.719651222229,121.174819946289,4.0,0.0,0.0,1.55346596240997,0.0,0.0,102.969139099121,0.0,2.0,0.320088803768158,0.0754562839865685,0.0,74.0804138183594,13.0,0.0,0.0,0.0,0.309926331043243,42.4433250427246,0.227306678891182,1.35000002384186,0.0,0.0,3.64637351036072,16.2485752105713,3.0,0.0,1.0,0.614982426166534,0.0,0.0,0.0,0.123426102101803,0.723179817199707,58.28,0.0,0.0,-0.0285770501941442,0.0,4.0,0.0,0.0,0.0,0.667435944080353,-0.0575871057808399,0.0,0.0,0.5,0.0199202615767717,2.11120891571045,0.0771599933505058,0.00453084148466587,0.0,0.0,3.16697549819946,0.0,0.0,14.0,111.442756652832,0.0,0.0,0.0,1.0,-102.852561950684,0.0,0.0,1.0,0.0,0.0,1.0,-35.6383781433105,5.73975563049316,15.9979429244995,4.0,0.0,0.0,8.65374946594238,9.90109539031982,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.72455358505249,291.139007568359,2.0,11.9966878890991,0.0,19.2759,268.697540283203,0.0,3.0,1.0,1.31353259086609,2.0,0.0,0.0,31.0632076263428,0.0,0.0,0.0,0.0,0.427302539348602,0.0,0.0,20.5730991363525,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,52.5252571105957,0.0,0.0,6.76460123062134,1.5110000371933,-30.4695510864258,7.0,-8.23304843902588,0.0,3.80735492706299,0.0,0.0,4.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,7.0,3.41421365737915,22.0,30.3017425537109,0.0,0.0,1.91925978660583,2.0,2.06066012382507,0.22660993039608,0.0,0.0,0.0,0.0,0.0,1.0,1.20710682868958,0.0,0.0,0.0,0.0,0.56953239440918,0.676776707172394,0.0,0.0,0.353553384542465,0.0,0.62628835439682,88.0649976730347,17.0699996948242,0.176776692271233,-0.382098793983459,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,58.9797286987305,0.0,116.362342834473,0.0,154.009994506836,0.0,224.772659301758,0.0,0.0,39.886661529541,0.0,0.349846035242081,0.0,0.0,54.0,0.0,-0.202943339943886,0.0,0.0,-0.0548364594578743,0.0,0.0,0.0,9.70365619659424,0.0,0.0,0.0,0.0,0.0,0.133334532380104,0.0,0.0,328.497009277344,0.0,1.07599997520447,0.0,1.3176,1.0,56.0,0.0,1.0,97.6129608154297,0.0,56.6246223449707,0.0,7.0,6.0,7.2221040725708,0.0,6.0,0.0,0.0,0.0,1.0,7.0,6.0,0.0,1.0,6.0,0.0,0.0,0.0,4.29499959945679,6.0,0.0,0.0,0.0,16.6963443756104,0.0,0.0,0.152214884757996,0.0,2.14638590812683,0.0,7.77446889877319,0.500748217105865,0.0,0.0,1.04676640033722,0.153753161430359,6.33209180831909,1.04007875919342,0.333333333333333,0.493239730596542,0.0,5.33209180831909,0.0,0.0,0.0,0.220622062683105,0.0,4.33209180831909,247.237609863281,6.0,0.0,0.0903391689062119,3.33209204673767,0.0,0.0,223.977874755859,0.0,2.0,0.104613594710827,0.0154648581519723,0.0261891391128302,185.55012512207,15.0,0.0,0.0,0.0,0.373086482286453,139.16032409668,0.245679840445518,2.00999999046326,0.0,0.0,6.54187297821045,92.1725997924805,1.0,0.0,0.0,0.847785115242004,0.0,0.0,0.0,0.139346495270729,0.650153994560242,17.07,0.0,0.0,-0.0563381053507328,0.0,6.0,0.0,5.0,0.0,0.377149969339371,-0.012733674608171,0.0,0.0,0.5,-0.0030517578125,1.15777599811554,0.0481030382215977,-0.00335530028678477,0.0,0.0,5.61990880966187,0.0,0.0,22.0,135.557189941406,0.0,1.0,0.0,1.0,-78.6358184814453,0.0,0.0,0.0,0.0,0.0,5.67623996734619,-21.2478523254395,6.97365760803223,16.0059242248535,6.0,0.0,0.0,13.9179563522339,12.3466272354126,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.51526832580566,251.919540405273,6.0,11.9886989593506,0.0,30.018,146.136840820312,0.0,0.0,0.0,1.20361518859863,6.0,0.0,0.0,18.6388072967529,0.0,0.0,0.0,0.0,0.513765335083008,0.0,0.0,32.5885009765625,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,162.949005126953,0.0,0.0,7.34609842300415,3.00500011444092,-205.99333190918,0.0,-26.2935180664062,0.0,5.24792766571045,0.0,0.0,46.0,0.0,0.0,0.0,13.5330152511597,0.0,0.0,19.0,8.77572727203369,134.0,9.57530784606934,0.0,6.0,0.0,0.0,9.94612407684326,0.260110318660736,0.0,0.0,0.0,0.0,0.0,0.0,10.3291788101196,0.0,0.0,0.0,0.0,0.552885591983795,8.91876316070557,9.88798713684082,0.0,7.42002296447754,17.6573753356934,0.68558406829834,372.848990440369,12.5299997329712,5.76198387145996,-0.368371039628983,29.6060199737549,0.0,0.0,4.07086277008057,3.0,2.0,1.0,2.38110160827637,1.0,6.0,4.0,32.8646087646484,0.136082768440247,-180.411499023438,0.0,619.070007324219,0.157134845852852,616.595642089844,0.0,0.275412440299988,62.0245399475098,0.0,0.68494188785553,0.0,0.0,228.0,1.21997487545013,-0.865874886512756,0.0,3.18710446357727,-0.110522493720055,0.0,0.0,6.0,13.1816558837891,0.0,0.0,0.0,0.0,0.0,0.458064943552017,0.0,0.0,454.887329101562,0.0,2.33809995651245,0.0,4.4814,0.0,520.0,0.0,0.0,74.9529495239258,0.0,94.7523880004883,0.0,11.6370506286621,6.0,3.95907282829285,0.0,2.68698358535767,2.89746475219727,0.0,0.0,1.0,11.6370510396975,0.79778391122818,0.291666656732559,1.0,2.68698347107438,0.0,2.50705695152283,0.0,13.8828172683716,0.757396449704142,0.857122421264648,12.9486093521118,0.0,40.3363456726074,0.0,10.8432235717773,0.0673797652125359,0.0,8.51693153381348,2.0,66.0509872436523,0.396700859069824,1.0,0.0,9.5818338394165,0.231829643249512,35.3746070861816,1.70304334163666,0.0,10.0797109603882,0.0,76.7012634277344,9.52286720275879,0.0,0.0,8.34370040893555,0.0,143.923767089844,2440.63012695312,23.0,17.3216762542725,6.72481441497803,115.977783203125,29.225736618042,0.0,3334.74438476562,0.0,0.0,1.61285448074341,0.219552531838417,5.05574607849121,5913.23291015625,27.0,0.0,0.0,3.38407611846924,0.161463379859924,5680.6748046875,0.181461408734322,2.00999999046326,0.0,0.235702261328697,16.1104946136475,3583.46484375,1.0,0.272165536880493,0.0,0.932620227336884,0.0,0.319035589694977,0.0,0.419459044933319,0.315058141946793,12.53,1.53473019599915,0.0,-0.074646882712841,0.0,23.0,0.0,0.0,1.0,0.398283362388611,-0.100369319319725,0.0,3.69101715087891,0.333333343267441,-0.0783612951636314,5.46671152114868,0.0166416149586439,0.0778457894921303,0.0,0.0,4.03020048141479,0.0,0.0,134.0,334.081726074219,0.0,0.0,0.0,0.5,-422.332183837891,0.0,0.0,0.0,6.0,0.0,0.0,-53.9075622558594,15.5097017288208,34.9739608764648,23.0,4.0,0.0,34.5265884399414,0.0,0.0,1.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,6.51899480819702,153.670211791992,2.0,11.9985237121582,0.0,77.575,194.263473510742,0.0,0.0,0.0,1.40765142440796,0.0,0.0,2.91401886940002,8.11697959899902,0.0,0.0,0.324377715587616,2.77244281768799,0.291356205940247,0.0,0.0,76.1249008178711,1.02878987789154,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,0.0,239.720001220703,0.0,0.0,10.9690809249878,4.06599998474121,-206.681411743164,4.0,-22.3311653137207,0.0,5.16992521286011,0.0,0.0,26.0,0.0,0.0,0.0,13.1209554672241,3.0,0.0,18.0,8.5753870010376,90.0,10.674241065979,0.0,0.0,0.0,2.0,7.86127090454102,0.21543838083744,0.0,0.0,0.0,0.0,0.0,0.0,5.97948932647705,0.0,0.0,0.0,0.0,0.530644237995148,4.81508874893188,1.40305531024933,0.0,3.88704609870911,1.83879125118256,0.68481707572937,309.965991973877,0.0,2.23566174507141,-0.146463736891747,2.10089945793152,0.0,0.0,1.73965048789978,0.0,10.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,-188.031387329102,0.0,423.040008544922,0.0,521.40576171875,0.0,0.0,50.7214813232422,0.0,0.655461072921753,0.0,12.0,277.0,0.0555555559694767,-0.56512439250946,0.0,0.0907718539237976,-0.0610596127808094,0.0,4.0,0.0,10.4256563186646,0.0,0.0,0.0,0.0,0.0,0.489497929811478,0.0,0.0,604.75390625,0.0,4.40570020675659,0.0,6.1879,1.0,603.0,0.0,0.0,126.007286071777,0.0,108.640762329102,0.0,14.4099721908569,10.0,8.342848777771,0.0,6.43787002563477,1.35512804985046,8.0,0.0,0.0,14.409972299169,3.75,0.0,0.0,6.43786982248521,0.0,0.222222223877907,0.0,12.1543760299683,3.75,0.0,5.31369256973267,0.0,38.6943435668945,0.0,0.0,0.0,0.0,6.66052103042603,2.0,48.8510131835938,0.253374844789505,0.0,0.0,5.47146129608154,0.17200779914856,26.8069496154785,1.88676762580872,0.105263157894737,3.33669304847717,0.0,45.4231796264648,2.59419345855713,0.0,0.0,2.30640721321106,0.0,41.613899230957,1480.451171875,19.0,4.01762342453003,1.57383978366852,43.5173721313477,5.39508724212646,0.0,1695.49621582031,0.0,2.0,1.88300967216492,0.171665206551552,0.807513833045959,2272.22216796875,26.0,0.0,0.0,0.59917026758194,0.242245241999626,2284.4306640625,0.206479996442795,2.55999994277954,0.0,0.0,30.6925735473633,1973.67541503906,0.0,0.0,0.0,1.0,12.0,0.0,0.0,0.107385769486427,0.344538927078247,0.0,0.16666667163372,0.0,-0.049003891646862,0.0,19.0,0.0,0.0,0.0,0.297054022550583,-0.00234345137141645,0.0,0.262891709804535,0.5,0.0022034936118871,19.410192489624,0.0228116661310196,0.0172907132655382,0.0,0.0,7.19930410385132,0.0,0.0,90.0,396.392639160156,0.0,0.0,0.0,1.0,-341.761199951172,0.0,0.0,0.0,4.0,0.0,8.69190216064453,-36.9260368347168,12.4378805160522,34.9720077514648,19.0,17.8274536132812,0.0,67.2393569946289,0.350649923086166,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.17832612991333,208.361251831055,14.0,11.9985179901123,0.0,80.632,179.644592285156,0.0,0.0,0.0,1.27351701259613,2.0,0.0,0.928559720516205,13.7954435348511,0.0,0.0,0.0,0.122023805975914,0.151251628994942,0.0,0.0,88.3156967163086,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,0.0,122.658554077148,0.0,0.0,12.6871452331543,0.953999996185303,-194.835952758789,10.0,-22.0772476196289,0.0,5.24792766571045,0.0,0.0,29.0,0.0,0.0,0.0,14.4662551879883,1.0,0.16666667163372,19.0,8.92908763885498,90.0,5.62824869155884,0.0,0.0,3.96323800086975,7.0,7.95136165618896,0.309682041406631,0.0,1.0,0.0,0.0,0.843432664871216,2.0,6.09331893920898,0.0,0.0,0.0,0.0,0.409516245126724,4.44849109649658,1.68071365356445,0.0,3.16871404647827,2.18480658531189,0.707386672496796,266.212995529175,83.0599975585938,1.87871253490448,-0.346716344356537,2.49317145347595,0.0,0.0,1.34092473983765,0.0,5.0,4.0,0.0,0.0,0.0,2.0,172.064758300781,0.0,143.485504150391,1.0,1102.06005859375,0.0,908.916931152344,0.0,0.0,58.2094650268555,0.0,0.374620914459229,1.0,6.0,285.0,0.0277777779847383,-0.595063447952271,0.0,0.0379752777516842,-0.0674278140068054,0.0,2.0,0.0,30.1849327087402,0.0,1.30139529705048,0.0,0.0,0.0,0.376226603984833,0.0,0.0,400.141906738281,0.0,-0.865499973297119,0.0,1.9416,1.0,728.0,0.0,4.0,204.761917114258,0.0,325.252380371094,0.0,17.0526313781738,10.0,11.2305974960327,0.0,7.69526624679565,1.69935870170593,4.0,0.0,4.0,17.0526315789474,4.5,0.16666667163372,5.0,7.69526627218935,0.0,0.788675129413605,0.0,11.6241102218628,4.5,0.16666667163372,1.31037068367004,0.0,42.7570686340332,0.0,0.0,0.300703883171082,0.0,7.07509803771973,1.0,28.5856170654297,0.475742638111115,2.0,1.0,5.32271289825439,0.291940808296204,28.8926029205322,3.70389556884766,0.368421052631579,3.76006984710693,0.0,37.1619338989258,3.95201086997986,0.0,0.0,2.68220210075378,0.0,40.328987121582,1378.61010742188,19.0,5.16045618057251,1.76520574092865,36.3268280029297,6.31968975067139,0.0,1561.46447753906,0.0,7.0,1.81374859809875,0.142959550023079,0.932032406330109,2126.85888671875,38.0,0.0,0.0,0.455118477344513,0.173824712634087,2227.73046875,0.182953238487244,2.23000001907349,0.0,0.0,46.2766914367676,1882.322265625,5.0,0.0,0.0,0.699296116828918,6.0,0.0,0.0,0.399450480937958,0.625379085540771,85.89,0.0833333358168602,0.0,-0.253402143716812,0.0,19.0,0.0,0.0,0.0,0.993378221988678,0.126109391450882,0.0,0.0897791907191277,0.5,-0.0455352440476418,0.749090254306793,0.0343002304434776,0.0247864834964275,0.0,2.0,7.16950082778931,0.0,0.0,90.0,214.360580444336,0.0,3.0,0.0,1.0,-340.499267578125,0.0,0.0,0.0,0.0,0.0,8.47937297821045,-38.5826454162598,12.058536529541,31.9720726013184,19.0,7.83986806869507,0.0,107.128082275391,1.47292995452881,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.21176815032959,357.846099853516,13.0,11.9962062835693,0.0,70.844,568.417663574219,0.0,1.0,1.0,1.26148545742035,3.0,0.0,0.762588500976562,19.6268196105957,0.0,0.0,0.0323152802884579,0.203542768955231,0.206293284893036,0.0,0.0,74.4692993164062,0.0269294008612633,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,10.4795951843262,0.0,0.0,2.89213061332703,0.270000010728836,-4.28820133209229,0.0,-3.31418037414551,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.99156379699707,0.0,0.0,4.0,1.89384686946869,18.0,34.7620849609375,0.0,0.0,0.5,0.0,1.68252193927765,0.0949969589710236,0.0,0.0,0.0,0.0,1.0,1.0,0.577350258827209,0.0,0.0,0.0,0.0,0.6044921875,0.0,0.0,0.0,0.0,0.0,0.937525689601898,52.0319986343384,12.5299997329712,0.0,-0.394129395484924,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,38.161678314209,0.16666667163372,136.746688842773,0.0,88.0100021362305,0.16666667163372,93.4929046630859,0.0,0.0,22.7829322814941,0.0,0.200746759772301,0.0,0.0,13.0,0.0,-0.0821446403861046,0.0,0.0,-0.063486322760582,0.0,0.0,1.0,8.47524166107178,0.0,0.0,0.0,0.0,0.0,0.316668391227722,0.0,0.0,190.318206787109,0.0,-0.141599997878075,0.0,0.4051,0.0,8.0,0.0,2.0,41.723461151123,0.0,17.0730457305908,0.0,2.25,2.0,1.89126133918762,0.0,0.479999989271164,0.288675129413605,0.0,0.0,1.0,2.25,0.444444447755814,0.0,1.0,0.48,0.0,0.0,0.0,2.69270539283752,0.16,0.0,0.0,0.0,10.0827579498291,0.0,0.0,0.167024239897728,0.0,1.50997591018677,0.0,4.77446889877319,0.349346667528152,0.0,0.0,1.1439505815506,0.220621302723885,4.66418409347534,0.63806563615799,0.0,0.333333343267441,0.0,2.33209204673767,0.0,0.0,0.0,0.0,0.0,0.0,86.3492736816406,4.0,0.0,0.0,0.0,0.0,0.0,88.6049194335938,0.0,0.0,0.333484888076782,0.115307681262493,0.0,39.8453102111816,10.0,0.0,0.0,0.0,0.248053267598152,0.0,0.192297324538231,1.67999994754791,0.0,0.288675129413605,2.07872605323792,0.0,1.0,0.288675129413605,0.0,0.832975745201111,0.0,0.0,0.0,0.174877882003784,0.799253225326538,12.53,0.0,0.0,-0.0811988413333893,0.0,4.0,0.0,0.0,1.0,0.327050685882568,-0.00624010059982538,0.0,0.0,0.5,0.0,0.0200505591928959,0.0362289361655712,0.0,0.0,0.0,1.9205801486969,0.0,0.0,18.0,45.8666000366211,0.0,0.0,0.0,1.0,-18.7683982849121,0.0,0.0,0.0,0.0,0.0,0.0,-14.5053482055664,5.21050453186035,15.9974164962769,4.0,1.0,0.0,5.37952756881714,0.495894283056259,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.17043542861938,182.61328125,0.0,11.9970207214355,0.0,15.414,74.7245025634766,0.0,0.0,0.0,1.27050721645355,0.0,0.0,0.16666667163372,8.27758312225342,0.0,0.0,0.0,0.0,0.910916030406952,0.0,0.0,15.6279001235962,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0,42.4256324768066,0.0,0.0,10.4142513275146,2.51500010490417,-32.5343132019043,3.0,-5.01017951965332,0.0,4.45943164825439,0.0,0.0,12.0,0.0,0.0,0.0,8.10444831848145,1.0,0.125,11.0,5.36370325088501,48.0,8.61048984527588,0.0,0.0,3.32753610610962,3.0,4.08367490768433,0.075649619102478,0.0,0.0,0.0,0.0,1.09204828739166,1.0,3.24060010910034,0.0,0.0,0.0,0.0,0.52940160036087,2.33665585517883,0.350732952356339,0.0,1.69104409217834,0.374536633491516,0.86186158657074,136.108996391296,9.22999954223633,0.971404492855072,-0.377474546432495,0.313606858253479,0.0,0.0,0.554737865924835,0.0,6.0,1.0,0.0,0.0,0.0,1.0,18.9384441375732,0.0,205.329574584961,0.0,419.010009765625,0.0,315.575958251953,0.0,0.0,28.6480922698975,0.0,0.250522762537003,0.0,6.0,125.0,0.0277777779847383,-0.192114666104317,0.0,0.0309820845723152,-0.0295850392431021,0.0,2.0,0.0,15.0344839096069,0.0,0.0,0.0,0.0,0.0,0.339596420526505,0.0,0.0,392.581207275391,0.0,1.73790001869202,0.0,2.4237,1.0,170.0,0.0,0.0,126.922790527344,0.0,97.3313903808594,0.0,9.09090900421143,8.0,6.77907371520996,0.0,4.79289960861206,0.40824830532074,4.0,0.0,1.0,9.09090909090909,2.84444451332092,0.0,1.0,4.79289940828402,0.0,0.0,0.0,6.70921325683594,2.84444444444444,0.0,0.333333343267441,0.0,26.4035167694092,0.0,0.0,0.0460207536816597,0.0,3.60378956794739,0.0,11.7744693756104,0.389614820480347,0.0,0.0,2.3408739566803,0.132902726531029,11.6641836166382,1.38408243656158,0.272727272727273,1.53909397125244,0.0,13.6641836166382,0.925812005996704,1.0,0.0,0.928285896778107,0.0,12.6641836166382,554.048706054688,11.0,1.17459428310394,0.554412066936493,8.33209228515625,1.19574868679047,0.0,590.002868652344,0.0,3.0,0.554939925670624,0.0532865896821022,0.264534413814545,703.515502929688,23.0,0.0,0.0,0.120558328926563,0.360357999801636,606.690673828125,0.0980195105075836,2.45000004768372,0.0,0.0,17.2017402648926,366.12939453125,0.0,0.0,0.0,0.953979253768921,6.0,0.0,0.0,0.153706252574921,0.74947726726532,9.23,0.0833333358168602,0.0,-0.0876566246151924,0.0,11.0,0.0,1.0,1.0,0.574740469455719,0.00070808210875839,0.0,0.117851130664349,0.5,0.0108065456151962,3.02029633522034,0.0400303304195404,0.0090069193392992,0.0,0.0,8.47522926330566,0.0,0.0,48.0,103.095039367676,0.0,0.0,0.0,1.0,-79.0589599609375,0.0,0.0,0.0,0.0,0.0,6.67872285842896,-12.1748247146606,8.6657886505127,15.9979438781738,11.0,7.00378656387329,0.0,34.1256675720215,0.554864645004272,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.72248363494873,308.424621582031,7.0,11.9962491989136,0.0,46.895,236.516998291016,0.0,0.0,0.0,1.25861287117004,3.0,0.0,0.185892507433891,16.4732685089111,0.0,0.0,0.0,0.0,0.454656660556793,0.0,0.0,51.2809982299805,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,54.9072570800781,0.0,0.0,8.23964786529541,1.81400001049042,-47.3426551818848,8.0,-6.2587103843689,0.0,4.0,0.0,0.0,5.0,0.0,0.0,0.0,6.24264049530029,0.0,0.142857149243355,8.0,3.91421365737915,26.0,3.15666151046753,0.0,0.0,2.87443280220032,5.0,2.41421365737915,0.121488086879253,1.0,0.0,0.0,0.0,0.0,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.541101455688477,0.853553414344788,0.0,0.0,0.478553384542465,0.0,0.760131478309631,100.079998016357,24.0599994659424,0.25,-0.299343913793564,0.0,0.0,0.0,0.125,0.0,2.0,2.0,0.0,0.0,0.0,0.0,16.7584323883057,0.0,177.567260742188,0.0,305.019989013672,0.0,372.356964111328,0.0,0.0,33.8615798950195,0.0,0.294412702322006,0.0,0.0,74.0,0.0,-0.253851294517517,0.0,0.0,-0.0335592031478882,0.0,0.0,0.0,13.118483543396,0.0,0.0,0.0,0.0,0.0,0.568202376365662,0.0,0.0,415.095245361328,0.0,0.597400009632111,0.0,0.4526,2.0,84.0,0.0,2.0,131.59033203125,0.0,113.461067199707,0.0,8.0,7.0,8.36453628540039,0.0,7.0,0.0,0.0,0.0,2.0,8.0,7.19999980926514,0.0,2.0,7.0,0.0,0.0,0.0,4.98312759399414,7.2,0.0,0.0,0.0,20.7615165710449,0.0,0.0,0.0388058163225651,2.0,2.59010004997253,0.0,8.7199764251709,0.489040851593018,0.0,2.0,1.33915197849274,0.139199659228325,7.69235849380493,1.14695608615875,0.714285714285714,0.617799282073975,0.0,6.66474103927612,0.0,2.0,0.0,0.288675129413605,0.0,5.66474103927612,316.651092529297,7.0,0.0,0.143728733062744,4.33237028121948,0.0,0.0,289.031097412109,0.0,5.0,0.675921618938446,0.0820328295230865,0.0589255653321743,248.070816040039,20.0,0.0,0.0,0.020833333954215,0.334075629711151,201.115905761719,0.163795292377472,1.89999997615814,0.0,0.0,12.4722394943237,155.079208374023,2.0,0.0,0.0,0.961194157600403,0.0,0.0,0.0,0.0685958787798882,0.705587327480316,24.06,0.0,0.0,-0.0197550412267447,0.0,7.0,0.0,2.0,0.0,0.608378171920776,-0.0336322151124477,0.0,0.0,0.428571432828903,0.0206244084984064,0.356886774301529,0.0448506399989128,-0.000704553385730833,0.0,0.0,6.41676998138428,0.0,0.0,26.0,127.143203735352,0.0,0.0,0.0,0.75,-109.626617431641,0.0,0.0,2.0,0.0,0.0,2.40685200691223,-14.4926652908325,6.87429809570312,14.0040798187256,7.0,0.0,0.0,25.6865043640137,2.92053079605103,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.04504251480103,304.710479736328,2.0,11.789999961853,0.0,36.3994,262.730346679688,0.0,2.0,0.0,1.59834468364716,3.0,0.0,0.0,19.3689136505127,0.0,0.0,0.0,0.0,0.293639183044434,0.0,0.0,36.3188018798828,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,0.0,281.279083251953,0.0,0.0,23.9182872772217,-2.21799993515015,-1202.30212402344,0.0,-80.4190139770508,0.0,6.39231729507446,0.0,0.0,120.0,0.0,0.0,0.0,30.2706203460693,8.0,0.0769230797886848,42.0,19.6919651031494,270.0,2.07458782196045,0.0,4.0,0.816496610641479,0.0,20.2949256896973,0.180210560560226,0.0,0.0,4.0,0.0,8.06217384338379,2.0,20.1613636016846,0.0,0.0,0.0,0.63245552778244,0.429740816354752,20.3882141113281,6.40156602859497,0.0,18.4646472930908,11.7946004867554,0.958273768424988,552.317985534668,230.119995117188,15.5216073989868,-0.392668128013611,18.5774345397949,0.0,0.0,12.910831451416,2.0,12.0,0.0,0.333333343267441,0.0,0.0,2.0,367.501678466797,0.0,23.216869354248,0.0,3319.1201171875,0.0,3255.97631835938,0.0,0.111111111938953,135.011428833008,0.0,0.484760582447052,0.0,12.0,912.0,0.451509565114975,-2.07206535339355,0.0,1.11588370800018,-0.138595342636108,0.0,10.0,6.0,27.8825531005859,0.0,10.4584131240845,0.0,0.0,0.0,0.399788796901703,0.0,0.0,394.2353515625,0.0,-3.09120011329651,0.0,1.1088,0.0,4445.0,0.0,2.0,298.964233398438,0.0,1277.89562988281,0.0,29.4052486419678,13.0,22.4241924285889,0.0,8.86965942382812,4.60733795166016,2.0,0.0,12.0,29.4052478134111,2.84879469871521,0.111111111938953,12.0,8.86965927528394,0.0,2.36510252952576,0.0,21.8295040130615,2.84879474068663,0.17526113986969,0.0,0.0,77.0934448242188,0.0,17.9999561309814,0.482452154159546,8.0,13.2279529571533,8.0,51.293628692627,0.496703505516052,0.0,8.0,12.1824855804443,0.130990982055664,52.9851036071777,3.13307976722717,0.0,10.8157520294189,0.0,93.9702072143555,13.9765596389771,0.0,0.0,9.58610534667969,0.0,135.940414428711,4321.94287109375,49.0,29.6477756500244,7.93441390991211,163.77799987793,54.562313079834,1.0,5872.71142578125,0.0,0.0,1.78093016147614,0.074458934366703,6.32856273651123,10456.1826171875,64.0,0.0,0.0,4.88855934143066,0.345912575721741,13603.2099609375,0.0510170608758926,3.44000005722046,0.0,0.0,98.9670028686523,13409.1220703125,8.0,0.0,4.0,0.517547845840454,12.0,0.111111111938953,0.0,1.00753128528595,0.515239417552948,230.12,0.642288684844971,0.0,-0.159582078456879,0.0,49.0,0.0,0.0,0.0,2.2023446559906,0.231018707156181,0.0,2.13546872138977,0.461538463830948,-0.233334645628929,9.55551719665527,0.038646187633276,-0.736496984958649,0.0,0.0,19.0042762756348,0.0,0.0,270.0,369.260070800781,0.0,4.0,0.0,0.857142865657806,-1578.36901855469,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,-105.573196411133,14.961874961853,16.0063915252686,49.0,9.42079448699951,0.0,228.925277709961,0.371310025453568,0.0,1.0,0.0,0.676123380661011,0.0,0.0,0.0,12.0,0.0,5.90612030029297,392.476959228516,15.0,11.9961137771606,0.0,137.6294,1677.607421875,0.0,8.0,8.0,1.32623314857483,0.0,0.0,2.38955235481262,29.438232421875,0.0,0.0,0.0833333358168602,0.925324499607086,0.0916309207677841,0.0,2.0,146.364196777344,0.0896777212619781,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,0.0,156.956405639648,0.0,0.0,17.3769855499268,-2.07399988174438,-377.312927246094,11.0,-37.3507423400879,0.0,5.32192802429199,1.0,0.0,25.0,0.0,0.0,0.0,15.1209554672241,1.0,0.0,20.0,9.39675426483154,92.0,4.1327691078186,0.0,0.0,0.0,7.0,8.50599575042725,0.295586317777634,1.0,2.0,0.0,0.0,0.0,0.0,6.15481376647949,0.0,0.0,0.0,0.0,0.563689053058624,3.68887424468994,0.690913677215576,0.0,2.86733555793762,0.537046194076538,0.836214363574982,266.147994041443,145.240005493164,1.97916865348816,-0.349928081035614,0.477456748485565,0.0,0.0,1.07958698272705,0.0,5.0,2.0,0.0,0.0,0.0,3.0,269.259490966797,0.0,41.1109619140625,0.0,845.080017089844,0.0,1397.19482421875,0.0,0.0,96.9563522338867,0.0,0.464633405208588,0.0,6.0,401.0,0.0277777779847383,-1.11694836616516,1.0,0.0277777779847383,-0.110568299889565,0.0,2.0,1.0,18.3141040802002,0.0,1.4051992893219,0.0,0.0,0.0,0.270560264587402,0.0,0.0,311.952178955078,0.0,-1.3808000087738,0.0,-2.5259,3.0,1016.0,0.0,0.0,180.850570678711,0.0,434.752960205078,0.365148365497589,18.0499992370605,13.0,19.0014190673828,0.0,9.1065092086792,1.5618349313736,4.0,0.0,5.0,18.05,7.02551031112671,0.0,7.0,9.10650887573964,0.0,0.402368932962418,0.0,10.4836664199829,7.02551020408163,0.0,3.29293704032898,0.0,38.4318962097168,0.0,0.0,0.46327269077301,3.0,5.73145961761475,3.0,24.9523086547852,0.498871624469757,0.0,4.0,4.00574350357056,0.180836230516434,22.5190029144287,3.14238882064819,0.35,2.44205474853516,0.0,30.9261608123779,3.0888078212738,0.0,0.0,1.28039717674255,0.0,30.1483383178711,952.529174804688,20.0,2.55660510063171,0.785942196846008,22.6538467407227,2.83771562576294,0.0,1039.95324707031,0.0,7.0,0.474642902612686,0.0273144543170929,0.372565031051636,1284.10571289062,35.0,0.0,0.0,0.162169173359871,0.343886971473694,1191.13391113281,0.120889738202095,1.89999997615814,0.0,0.0,51.2617034912109,919.722351074219,8.0,0.0,1.0,0.53672730922699,6.0,0.0,0.0,0.549073815345764,0.535366594791412,152.52,0.0833333358168602,0.0,-0.234708294272423,0.0,20.0,0.0,0.0,0.0,1.28698635101318,-0.0541021227836609,0.0,0.107038088142872,0.461538463830948,0.100199893116951,1.90660858154297,0.0562493391335011,-0.0490061044692993,0.0,0.0,13.7599544525146,0.0,0.0,92.0,270.050354003906,0.0,2.0,0.0,0.857142865657806,-649.183349609375,0.0,0.0,1.0,0.0,0.0,4.55989694595337,-64.2635803222656,8.71062088012695,16.0000019073486,20.0,10.774712562561,0.0,89.1618347167969,1.11773490905762,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.00863361358643,311.161315917969,13.0,11.9962186813354,0.0,68.8831,748.011413574219,0.0,5.0,3.0,1.33312094211578,5.0,0.0,0.453576654195786,32.6927719116211,0.0,0.0,0.0,0.0367310903966427,0.144395083189011,0.0,0.0,70.2841033935547,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0,181.34619140625,0.0,0.0,12.5548868179321,1.82099997997284,-292.145812988281,7.0,-23.4740085601807,0.0,5.39231729507446,0.0,0.0,35.0,0.0,0.0,0.0,15.4578189849854,2.0,0.0,21.0,9.97941780090332,106.0,3.96062254905701,0.0,1.0,1.70922160148621,5.0,8.96933937072754,0.30301359295845,0.0,0.0,0.0,0.0,0.91774445772171,1.0,7.57453918457031,0.0,0.0,0.0,0.25,0.444524973630905,5.64626455307007,1.5047060251236,0.0,4.34582042694092,1.81020605564117,0.655399203300476,311.078991889954,46.5299987792969,2.89583516120911,-0.371003687381744,2.07993912696838,0.0,0.0,1.83991479873657,1.0,10.0,1.0,0.0,0.0,2.0,0.0,86.0915679931641,0.0,41.7870597839355,0.0,876.049987792969,0.0,1004.44104003906,0.0,0.0,62.072639465332,0.0,0.466489672660828,0.0,12.0,320.0,0.0555555559694767,-0.75150740146637,0.0,0.0907718539237976,-0.0603838600218296,0.0,4.0,0.0,19.0188980102539,0.0,0.333333343267441,0.0,0.0,0.0,0.435362339019775,0.816496610641479,0.0,537.403747558594,0.0,2.66939997673035,0.0,3.7924,1.0,876.0,0.0,2.0,207.40022277832,0.0,334.118438720703,0.0,17.3553714752197,10.0,15.227991104126,0.0,7.51300716400146,1.66637456417084,8.0,0.0,3.0,17.3553719008264,3.85484838485718,0.0962250456213951,3.0,7.51300728407908,0.0,0.733301997184753,0.0,12.8574056625366,3.85484830458061,0.164266422390938,2.78208088874817,0.0,44.261100769043,0.0,2.87174582481384,0.138078927993774,1.0,7.1542649269104,1.0,38.7489128112793,0.494079977273941,0.0,1.0,5.31753778457642,0.34446394443512,27.2318420410156,4.32470607757568,0.227272727272727,3.59878826141357,0.0,41.5739707946777,4.3791937828064,0.0,0.0,2.27206492424011,0.0,47.3447151184082,1450.49975585938,22.0,6.63413238525391,1.59427058696747,41.5527610778809,9.03979682922363,0.0,1688.53015136719,0.0,5.0,1.83952724933624,0.14651882648468,0.945567429065704,2362.88891601562,35.0,0.0,0.0,0.489224970340729,0.131762906908989,2526.18823242188,0.188046604394913,2.67000007629395,0.0,0.0,47.3488922119141,2229.13525390625,3.0,0.0,1.0,0.861921072006226,12.0,0.0,0.0,0.428665369749069,0.533510327339172,46.53,0.16666667163372,0.0,-0.195726826786995,0.0,22.0,0.0,0.0,1.0,0.859476625919342,-0.0870365798473358,0.0,0.25,0.5,0.123690098524094,7.12569618225098,0.0391720421612263,0.0194542463868856,0.0,0.0,6.39065361022949,0.0,0.0,106.0,290.854125976562,0.0,1.0,0.0,1.0,-468.561370849609,0.0,0.0,0.0,2.0,0.0,9.93192005157471,-37.6490516662598,11.7646942138672,34.969856262207,22.0,15.5791988372803,0.0,110.744079589844,2.43649053573608,0.0,1.0,0.0,3.59239459037781,0.0,0.0,0.0,12.0,0.0,5.05576229095459,332.641174316406,6.0,11.8500003814697,0.0,82.5358,535.879638671875,0.0,1.0,1.0,1.37396728992462,2.0,0.0,0.816502928733826,24.4235858917236,0.0,0.0,0.0279508493840694,0.145252838730812,0.230252236127853,0.0,0.0,90.053596496582,0.0232923738658428,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,158.362350463867,0.0,0.0,10.2635440826416,4.27099990844727,-137.22346496582,0.0,-17.9168014526367,0.0,5.08746290206909,0.0,0.0,29.0,0.0,0.0,0.0,12.5769853591919,2.0,0.0,17.0,8.01974487304688,88.0,9.13105201721191,0.0,0.0,0.0,1.0,7.36788129806519,0.142961367964745,0.0,0.0,0.0,0.0,0.0,0.0,6.67738246917725,0.0,0.0,0.0,0.0,0.527349889278412,4.72052145004272,2.45212435722351,0.0,3.54300498962402,2.89048099517822,0.83266407251358,321.396991729736,0.0,2.27921915054321,-0.172561705112457,3.57990097999573,0.0,0.0,1.38600671291351,0.0,10.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,-195.106491088867,0.0,257.049987792969,0.0,410.401031494141,0.0,0.0,47.3810348510742,0.0,0.705972731113434,0.0,12.0,220.0,0.0448895953595638,-0.611736416816711,0.0,0.147867605090141,-0.0798723548650742,0.0,7.0,0.0,7.56603479385376,0.0,0.0,0.0,0.0,0.0,0.525441467761993,0.0,0.0,473.622161865234,0.0,4.25909996032715,0.0,6.6206,0.0,484.0,0.0,0.0,65.9555969238281,0.0,57.1515579223633,0.0,13.4320983886719,8.0,4.52390623092651,0.0,5.32544374465942,1.32092034816742,5.0,0.0,0.0,13.4320987654321,2.55999994277954,0.0,0.0,5.32544378698225,0.0,0.595967054367065,0.0,12.0562181472778,2.56,0.0,9.33325862884521,0.0,35.3539657592773,0.0,0.0,0.0,0.0,6.48943424224854,0.0,55.5637664794922,0.524482369422913,0.0,0.0,5.27258253097534,0.144430130720139,27.7586860656738,1.48236501216888,0.0555555555555556,4.38945341110229,0.0,45.5173721313477,3.80681467056274,0.0,0.0,2.48529291152954,0.0,75.5591125488281,1508.69165039062,18.0,5.32990312576294,1.57658743858337,51.1818656921387,7.59777164459229,0.0,1767.8701171875,0.0,1.0,1.17791056632996,0.114766448736191,0.923287570476532,2472.03686523438,22.0,0.0,0.0,0.493792295455933,0.305602580308914,2520.91015625,0.141034826636314,2.23000001907349,0.0,0.0,21.9728851318359,1869.2861328125,0.0,0.0,0.0,1.0,12.0,0.0,0.0,0.142714470624924,0.294027268886566,0.0,0.12359693646431,0.0,-0.0231912191957235,0.0,18.0,0.0,0.0,0.0,0.254779249429703,-0.0690544322133064,0.0,0.374108165502548,0.5,0.0268668755888939,18.1399326324463,0.0201673842966557,0.0075004892423749,0.0,0.0,7.60326910018921,0.0,0.0,88.0,334.364318847656,0.0,0.0,0.0,1.0,-289.73193359375,0.0,0.0,0.0,5.0,0.0,3.83851957321167,-37.8293151855469,11.8445825576782,34.9729766845703,18.0,12.614465713501,0.0,45.5124473571777,0.660867929458618,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.86269426345825,139.257843017578,12.0,11.9985237121582,0.0,76.928,120.669097900391,0.0,0.0,0.0,1.57727372646332,0.0,0.0,0.89687442779541,9.55171966552734,0.0,0.0,0.0,0.368599057197571,0.147448465228081,0.0,0.0,83.0523986816406,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,5.69038200378418,0.0,0.0,2.07184410095215,-0.386000007390976,-1.78434717655182,0.0,-1.78434717655182,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,3.0,1.5,12.0,28.1565246582031,0.0,0.0,0.0,0.0,1.06066012382507,0.0370628796517849,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.641497373580933,0.0,0.0,0.0,0.0,0.0,0.410884261131287,38.0289993286133,21.9400005340576,0.0,-0.342097848653793,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,28.1565246582031,0.25,145.785110473633,0.0,58.0099983215332,0.0,63.3724250793457,0.0,0.0,17.6047878265381,0.0,0.139321029186249,0.0,0.0,6.0,0.0,-0.0436872430145741,0.0,0.0,-0.0436872430145741,0.0,0.0,0.0,6.12603521347046,0.0,0.0,0.0,0.0,0.0,0.529935657978058,0.0,0.0,173.941635131836,0.0,-0.397199988365173,0.0,0.1326,0.0,3.0,0.0,2.0,35.1532859802246,0.0,11.0231037139893,0.0,1.33333337306976,1.0,1.77354788780212,0.0,0.222222223877907,0.0,0.0,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.222222222222222,0.0,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,7.95396518707275,0.0,0.0,0.139321029186249,1.0,1.20710682868958,0.0,3.35998797416687,0.364591777324677,0.0,0.0,0.75,0.334103226661682,3.33237051963806,0.692209839820862,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0993919372559,3.0,0.0,0.0,0.0,0.0,0.0,61.0619506835938,0.0,0.0,0.38018587231636,0.183501198887825,0.0,0.0,8.0,0.0,0.0,0.0,0.111796669661999,0.0,0.389146417379379,1.57000005245209,0.0,0.353553384542465,1.33497250080109,0.0,1.0,0.0,0.0,0.860678970813751,0.0,0.0,0.0,0.0693461298942566,0.860678970813751,16.61,0.0,1.0,-0.0346730649471283,0.0,3.0,0.0,0.0,0.0,0.269885241985321,0.0,0.0,0.0,0.0,0.0,0.157767847180367,0.0434228368103504,0.0,0.0,0.0,0.999448418617249,0.0,0.0,12.0,28.1565246582031,0.0,0.0,0.0,0.0,-8.82911109924316,0.0,0.0,1.0,0.0,0.0,1.0,-8.82911109924316,4.61493253707886,14.0080547332764,3.0,0.0,0.0,3.66983985900879,10.40793800354,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.33660650253296,173.941635131836,0.0,11.9948453903198,0.0,11.2786,54.5433120727539,0.0,1.0,0.0,1.53602480888367,0.0,0.0,0.0,8.77567577362061,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.7243995666504,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,41.0996055603027,0.0,0.0,3.11629509925842,1.86199998855591,-10.4604606628418,4.0,-4.39214277267456,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,42.6473045349121,0.0,0.0,1.41421353816986,0.0,1.0,0.0859039500355721,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.494833141565323,0.0,0.0,0.0,0.0,0.0,0.764171719551086,71.4859981536865,0.0,0.0,-0.193005353212357,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,72.3213577270508,0.0,52.0099983215332,0.0,82.7519760131836,0.0,0.0,21.3440628051758,0.0,0.388782948255539,0.0,0.0,14.0,0.0,-0.0989510342478752,0.0,0.0,-0.041547603905201,0.0,0.0,0.0,5.88603496551514,0.0,0.0,0.0,0.0,0.0,0.222221687436104,0.0,0.0,325.136108398438,0.0,1.20179998874664,0.0,1.7588,1.0,10.0,0.0,1.0,64.6138916015625,0.0,16.4451961517334,0.0,4.0,3.0,2.54758286476135,0.0,3.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,3.28859400749207,4.0,0.0,0.0,0.0,10.7939653396606,0.0,0.0,0.0,0.0,1.5653373003006,0.0,11.7127532958984,0.384249150753021,0.0,0.0,0.711297810077667,0.227790370583534,4.95173740386963,0.709861993789673,0.0,0.377964466810226,0.0,3.95173740386963,0.0,0.0,0.0,0.0,0.0,2.95173740386963,132.309539794922,3.0,0.0,0.0,0.0,0.0,0.0,104.512870788574,0.0,0.0,0.17444321513176,0.0559777580201626,0.0,64.7328414916992,9.0,0.0,0.0,0.0,0.287173897027969,26.2923774719238,0.3219895362854,1.67999994754791,0.0,0.0,2.09759092330933,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0276564415544271,0.611217021942139,0.0,0.0,0.0,-0.0138107100501657,0.0,3.0,0.0,2.0,0.0,0.155563816428185,0.00408624671399593,0.0,0.0,0.333333343267441,-0.00410375744104385,1.44432318210602,0.0240989364683628,0.0,0.0,0.0,2.23198986053467,0.0,0.0,10.0,126.407379150391,0.0,0.0,0.0,0.5,-32.1725578308105,0.0,0.0,0.0,1.0,0.0,1.0,-13.5086269378662,6.49442768096924,34.9693794250488,3.0,0.0,0.0,5.49027442932129,7.53620624542236,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.09068775177002,198.728744506836,2.0,11.9986352920532,0.0,20.667,50.579418182373,0.0,0.0,0.0,1.10130393505096,3.0,0.0,0.0,7.83543491363525,0.0,0.0,0.0,0.0,0.547146081924438,0.0,0.0,20.6812992095947,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,38.3461303710938,0.0,0.0,3.03838658332825,0.864000022411346,-19.1514186859131,5.0,-8.16524028778076,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,5.0,2.27005553245544,16.0,31.2694664001465,0.0,0.0,0.5,1.0,1.80209517478943,0.226792544126511,0.0,0.0,0.0,0.0,1.0,1.0,0.816496610641479,0.0,0.0,0.0,0.0,0.547404408454895,0.0,0.154303357005119,0.0,0.0,0.0,0.791365444660187,87.4849977493286,17.0699996948242,0.0,-0.38426285982132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,51.9454498291016,0.0,53.789794921875,0.0,61.0200004577637,0.0,152.393493652344,0.0,0.0,40.5942802429199,0.0,0.41185799241066,0.0,0.0,19.0,0.0,-0.205696508288383,0.0,0.0,-0.0876990631222725,0.0,0.0,1.0,6.84403514862061,0.0,0.0,0.0,0.0,0.0,0.378641277551651,0.0,0.0,253.186019897461,0.0,0.446099996566772,0.0,0.8126,1.0,18.0,0.0,1.0,54.7590866088867,0.0,27.3486328125,0.0,5.0,3.0,4.22135257720947,0.0,2.25,0.40824830532074,0.0,0.0,1.0,5.0,4.0,0.0,1.0,2.25,0.0,0.0,0.0,3.69684219360352,4.0,0.0,0.0,0.0,11.595965385437,0.0,0.0,0.170239567756653,0.0,1.80103957653046,0.0,13.4872226715088,0.26607808470726,0.0,0.0,1.50203418731689,0.254026651382446,6.28382921218872,0.771831154823303,0.25,0.290386110544205,0.0,8.23556709289551,0.40824830532074,0.0,0.0,0.0,0.0,5.26407766342163,154.627593994141,4.0,0.0,0.0,0.0,0.0,0.0,138.114364624023,0.0,1.0,0.581593692302704,0.191415309906006,0.0,115.358932495117,10.0,0.0,0.0,0.0,0.165918543934822,39.6669006347656,0.286625176668167,1.57000005245209,0.0,0.0,2.72936105728149,0.0,1.0,0.0,0.0,0.829760432243347,0.0,0.0,0.0,0.191449820995331,0.588141977787018,17.07,0.0,0.0,-0.0466516055166721,0.0,4.0,0.0,1.0,0.0,0.29373899102211,-0.0834010913968086,0.0,0.0,0.333333343267441,0.0343277901411057,0.199005216360092,0.0453395955264568,0.0,0.0,0.0,1.6849616765976,0.0,0.0,16.0,125.670837402344,0.0,1.0,0.0,0.5,-62.764476776123,0.0,0.0,0.0,1.0,0.0,0.0,-26.759744644165,7.23200225830078,34.9688529968262,4.0,1.0,0.0,6.52411365509033,16.1800842285156,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.6251962184906,179.460632324219,1.0,11.9888439178467,0.0,21.379,89.6290130615234,0.0,0.0,0.0,1.19212377071381,3.0,0.0,0.377964466810226,13.8345375061035,0.0,0.0,0.0,0.0,0.601967394351959,0.0,0.0,21.1310005187988,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,23.616039276123,0.0,0.0,4.62141132354736,0.818000018596649,-9.92177963256836,2.0,-2.58139753341675,0.0,4.0,0.0,,7.0,0.0,,0.0,5.81999111175537,0.0,0.0,8.0,3.9318516254425,34.0,1.30201923847198,,0.0,0.0,1.0,2.91228413581848,0.0973048061132431,0.0,0.0,0.0,,0.0,0.0,2.30209517478943,,1.0,0.0,0.0,0.414257049560547,1.59538793563843,0.182246178388596,0.0,1.10517168045044,0.207735031843185,0.515828371047974,104.067997932434,32.6699981689453,0.348461717367172,-0.162982970476151,0.182246178388596,0.0,0.0,0.144337564706802,0.0,0.0,5.0,0.0,1.0,,3.0,0.0,0.0,201.905120849609,,268.029998779297,0.0,143.089401245117,,0.0,16.5580654144287,0.0,0.2035903185606,1.0,0.0,60.0,0.079056940972805,-0.0855341702699661,1.0,0.0353553406894207,-0.0222538411617279,0.0,0.0,0.0,12.55006980896,,0.0,,0.0,0.0,0.379870176315308,0.0,0.0,340.584564208984,0.0,-0.954599976539612,0.0,1.0916,0.0,64.0,0.0,2.0,92.3818054199219,0.0,38.8122634887695,0.0,6.125,5.0,3.05802392959595,0.0,3.11111116409302,0.20412415266037,0.0,,3.0,6.125,1.79999995231628,0.0,3.0,3.11111111111111,,0.0,0.0,4.83820915222168,1.8,0.0,0.0,,18.4699306488037,0.0,0.0,0.0,0.0,3.01502966880798,0.0,9.49444484710693,0.54292368888855,1.0,0.0,2.09597301483154,0.375551581382751,9.24582481384277,1.73557841777802,0.125,1.44792556762695,0.0,10.218207359314,0.492799282073975,0.0,,0.958864688873291,0.0,8.16273975372314,311.324554443359,8.0,0.594861328601837,0.632076680660248,3.83036923408508,0.492799282073975,0.0,327.308410644531,,1.0,0.675617754459381,0.146192952990532,0.111535504460335,366.583984375,18.0,0.0,,0.0288675129413605,0.108691595494747,248.194778442383,0.107013434171677,1.67999994754791,,0.0,6.50185012817383,75.7559509277344,1.0,0.0,0.0,1.0,0.0,0.0,,0.0583950057625771,0.796409666538239,32.67,0.102062076330185,0.0,-0.0322024784982204,,8.0,0.0,0.0,0.0,0.334594696760178,0.0296408515423536,,0.0721687823534012,0.400000005960464,-0.0211913622915745,0.911261141300201,0.0263627637177706,-0.00503975944593549,0.0,0.0,2.21021509170532,0.0,,34.0,69.3397216796875,0.0,1.0,0.0,0.666666686534882,-29.1316184997559,0.0,,0.0,0.0,0.0,6.08364343643188,-7.57931470870972,7.06577014923096,15.9949169158936,8.0,0.0,0.0,13.7149324417114,2.22294759750366,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,3.21393537521362,271.244842529297,3.0,11.8999996185303,0.0,28.9992,113.957786560059,0.0,0.0,0.0,1.3370509147644,0.0,0.0,0.100000001490116,8.97875022888184,,,0.0,0.0,0.387785345315933,0.0,0.0,26.8162994384766,0.0,,0.0,4.0,,,0.0,0.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,25.4989261627197,0.0,0.0,8.34197425842285,0.759999990463257,-19.6278610229492,1.0,-1.05098533630371,0.0,4.45943164825439,0.0,0.0,18.0,0.0,0.0,0.0,7.47469139099121,0.0,0.0,11.0,5.31551504135132,68.0,0.749266088008881,0.0,0.0,0.0,3.0,5.18884658813477,0.121969997882843,0.0,0.0,0.0,0.0,0.0,0.0,3.50498390197754,0.0,0.0,0.0,0.0,0.51087474822998,2.86602544784546,5.20491981506348,0.0,1.41421353816986,6.78556060791016,0.756511092185974,177.128000259399,50.9300003051758,0.5,-0.252056479454041,7.15731143951416,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,6.71515417098999,0.670820415019989,271.101837158203,0.0,515.049987792969,0.899999976158142,307.082275390625,0.0,0.0,16.2483463287354,0.0,0.160219207406044,3.0,0.0,86.0,1.13841998577118,-0.123329132795334,0.0,3.33132171630859,-0.00660373084247112,0.0,0.0,0.0,25.3984832763672,0.0,0.0,0.0,0.0,0.0,0.377397239208221,0.0,0.0,392.221221923828,0.0,-0.761099994182587,0.0,0.622,0.0,139.0,0.0,6.0,133.651321411133,0.0,102.878433227539,0.0,6.50887584686279,4.0,5.43107128143311,0.0,1.83673465251923,1.02923774719238,0.0,0.0,4.0,6.50887573964497,0.87791496515274,0.0962250456213951,4.0,1.83673469387755,0.0,0.644337594509125,0.0,8.15066719055176,0.587695133149679,0.144337564706802,0.0,0.0,28.3915157318115,0.0,0.0,0.0168326441198587,0.0,6.84053421020508,0.0,23.8581314086914,0.510857462882996,0.0,0.0,7.56757068634033,0.418650835752487,25.9042739868164,3.49237489700317,0.230769230769231,7.19453144073486,0.0,28.8933944702148,2.75547456741333,0.0,0.0,5.42447853088379,0.0,30.0129337310791,640.454650878906,13.0,3.98138046264648,2.27683997154236,12.0,4.25974035263062,0.0,812.268615722656,0.0,3.0,1.35672724246979,0.162638619542122,0.804984450340271,825.699401855469,23.0,0.0,0.0,0.0,0.0640329048037529,937.596557617188,0.157511442899704,1.57000005245209,0.0,0.866025388240814,21.6754951477051,512.161071777344,3.0,0.433012694120407,0.0,0.983167350292206,0.0,0.0,0.0,0.229506134986877,0.839780807495117,50.93,0.70710676908493,0.0,-0.193208903074265,0.0,13.0,0.0,0.0,0.0,0.64642333984375,0.241666406393051,0.0,2.00969266891479,0.5,-0.274789959192276,0.579273223876953,0.0341254360973835,0.111579388380051,0.0,0.0,3.49287271499634,0.0,0.0,68.0,63.9172744750977,1.0,0.0,0.0,1.0,-49.2004776000977,0.0,0.0,0.0,0.0,0.0,4.94815444946289,-2.63446855545044,11.133002281189,31.9720726013184,13.0,0.0,0.0,46.5673980712891,0.0,0.0,1.0,1.5,0.0,1.0,0.0,0.0,0.0,0.0,6.42700004577637,335.019104003906,5.0,11.8999996185303,0.0,42.5706,257.881805419922,0.0,0.0,0.0,1.39912950992584,0.0,0.0,2.00590062141418,13.6138782501221,0.0,0.0,0.146969377994537,1.16590058803558,0.326152205467224,0.0,0.0,50.7221984863281,0.220454081892967,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,0.0,173.855728149414,0.0,0.0,17.9821815490723,2.48799991607666,-276.595092773438,8.0,-22.3146495819092,0.0,5.39231729507446,0.0,0.0,30.0,0.0,0.0,0.0,15.4578189849854,3.0,0.5,21.0,9.8818473815918,106.0,2.11956405639648,0.0,1.0,2.75254082679749,5.0,9.48271465301514,0.309684932231903,0.0,1.0,0.0,0.0,1.82585322856903,2.0,7.37846374511719,0.0,0.0,0.0,2.0,0.531883120536804,4.57038688659668,1.57439541816711,0.0,3.88450193405151,1.28462183475494,0.834805071353912,287.636992454529,46.5299987792969,2.61650419235229,-0.360011845827103,1.2650591135025,0.0,0.0,1.6918751001358,1.0,9.0,1.0,0.0,0.0,1.0,0.0,94.4956741333008,0.0,49.3289604187012,0.0,1101.0400390625,0.0,978.194396972656,0.0,0.0,57.6130599975586,0.0,0.45988541841507,0.0,12.0,432.0,0.0555555559694767,-0.731652915477753,0.0,0.0789166688919067,-0.0590269975364208,0.0,4.0,0.0,21.8785190582275,0.0,0.5,0.0,0.0,0.0,0.366799056529999,0.666666686534882,0.0,520.355041503906,0.0,2.80049991607666,0.0,3.0521,1.0,1078.0,0.0,3.0,204.185684204102,0.0,324.848419189453,0.0,17.3553714752197,13.0,13.1087818145752,0.0,7.51300716400146,2.16528463363647,8.0,0.0,2.0,17.3553719008264,5.0,0.20412415266037,3.0,7.51300728407908,0.0,0.780256748199463,0.0,12.7235126495361,5.0,0.20412415266037,2.29345321655273,0.0,45.841480255127,0.0,1.19921183586121,0.153688803315163,0.0,6.9837646484375,1.0,31.0361614227295,0.515144288539886,0.0,1.0,5.7443904876709,0.106226481497288,25.2801055908203,1.91018390655518,0.227272727272727,3.49818754196167,0.0,37.6704940795898,4.49806642532349,0.0,0.0,1.88724064826965,0.0,37.4449653625488,1295.54296875,22.0,3.94917154312134,1.39911377429962,24.2801055908203,4.33742761611938,0.0,1467.13244628906,0.0,5.0,1.06530737876892,0.0592423900961876,0.789021730422974,1958.09606933594,38.0,0.0,0.0,0.408807784318924,0.375898331403732,1828.62280273438,0.182699471712112,2.89000010490417,0.0,0.0,46.6872100830078,1377.72412109375,3.0,0.0,0.0,0.846311211585999,12.0,0.0,0.0,0.40036728978157,0.54011458158493,49.36,0.16666667163372,0.0,-0.18667434155941,0.0,22.0,0.0,0.0,1.0,0.859293222427368,-0.122130312025547,0.0,0.23848395049572,0.461538463830948,0.177834123373032,7.84280014038086,0.034675519913435,-0.0661138370633125,0.0,0.0,15.0066900253296,0.0,0.0,106.0,282.760864257812,0.0,1.0,0.0,0.857142865657806,-449.857330322266,0.0,0.0,0.0,1.0,0.0,11.8021793365479,-36.2927932739258,9.81289482116699,34.9688529968262,22.0,15.3864774703979,0.0,95.2070007324219,0.310265213251114,0.0,1.0,0.0,1.65552747249603,0.0,0.0,0.0,12.0,0.0,4.20662307739258,332.08984375,12.0,11.9961700439453,0.0,81.4495,528.337036132812,0.0,1.0,1.0,1.41382646560669,3.0,0.0,1.17739188671112,21.3202667236328,0.0,0.0,0.102062076330185,0.110689125955105,0.226218432188034,0.0,0.0,90.2861022949219,0.0186339002102613,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,49.0724143981934,0.0,0.0,2.08433222770691,1.54900002479553,-10.8420648574829,3.0,-5.56954145431519,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,3.0,1.41421353816986,6.0,52.8239517211914,0.0,0.0,1.0,0.0,0.70710676908493,0.0834903791546822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.634450256824493,0.0,0.0,0.0,0.0,0.0,0.716221928596497,59.4749984741211,0.0,0.0,-0.193793177604675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,20.877420425415,0.0,19.0100002288818,0.0,71.5610275268555,0.0,0.0,26.1232776641846,0.0,0.467771142721176,0.0,0.0,6.0,0.0,-0.103349409997463,0.0,0.0,-0.0530903302133083,0.0,0.0,0.0,3.69962096214294,0.0,0.0,0.0,0.0,0.0,0.599945545196533,0.0,0.0,323.893341064453,0.0,1.00199997425079,0.0,1.3687,2.0,4.0,0.0,0.0,55.83447265625,0.0,12.3360748291016,0.0,3.0,2.0,2.89161396026611,0.0,2.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,0.0,0.0,7.70037889480591,0.0,0.0,0.0,0.0,1.06290197372437,0.0,10.7127532958984,0.567940950393677,0.0,0.0,0.462910056114197,0.341080158948898,3.95173740386963,0.710924386978149,0.0,0.0,0.0,2.95173740386963,0.0,1.0,0.0,0.0,0.0,0.0,81.0053176879883,2.0,0.0,0.0,0.0,0.0,0.0,56.6020469665527,0.0,0.0,1.56630075576203e-09,7.51464002135549e-10,0.0,23.3460159301758,6.0,0.0,0.0,0.0,0.244189888238907,0.0,0.369666755199432,1.57000005245209,0.0,0.0,0.976389229297638,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0278811901807785,0.532228827476501,0.0,0.0,0.0,-0.0112892696633935,0.0,2.0,0.0,1.0,0.0,0.117590703070164,-0.00265132472850382,0.0,0.0,0.5,0.0,1.00400400161743,0.0275636222213507,0.0,0.0,0.0,1.37340795993805,0.0,0.0,6.0,151.507949829102,0.0,0.0,0.0,1.0,-33.4741859436035,0.0,0.0,0.0,1.0,0.0,0.0,-17.1956043243408,5.86817216873169,34.9693794250488,2.0,0.0,0.0,3.06072163581848,10.6474771499634,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.77382135391235,172.385375976562,2.0,11.998706817627,0.0,16.05,38.0868453979492,0.0,0.0,0.0,1.80233669281006,2.0,0.0,0.0,8.92767333984375,0.0,0.0,0.0,0.0,0.631549954414368,0.0,0.0,14.7774000167847,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,37.3084030151367,0.0,0.0,2.20058870315552,1.39800000190735,-8.20230484008789,3.0,-4.69398593902588,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,3.0,1.41421353816986,6.0,60.348316192627,0.0,0.0,1.0,0.0,0.70710676908493,0.0918074995279312,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.781995177268982,0.0,0.0,0.0,0.0,0.0,0.697412073612213,59.4749984741211,0.0,0.0,-0.219300657510757,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,60.5236320495605,0.0,43.0099983215332,0.0,67.0752868652344,0.0,0.0,21.5964756011963,0.0,0.400811403989792,0.0,0.0,6.0,0.0,-0.0881189554929733,0.0,0.0,-0.0504284016788006,0.0,0.0,0.0,5.88603496551514,0.0,0.0,0.0,0.0,0.0,0.499982506036758,0.0,0.0,305.09375,0.0,1.09700000286102,0.0,1.2451,0.0,4.0,0.0,2.0,55.7737846374512,0.0,12.261944770813,0.0,3.0,2.0,1.89496338367462,0.0,2.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.84100031852722,0.0,0.0,0.0,0.0,9.03396511077881,0.0,0.0,0.0,0.0,1.50889050960541,0.0,10.7127532958984,0.587048292160034,0.0,0.0,0.801783740520477,0.263882428407669,3.95173740386963,0.580696702003479,0.0,0.0,0.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,78.7444686889648,2.0,0.0,0.0,0.0,0.0,0.0,55.1310768127441,0.0,0.0,0.393376529216766,0.178759664297104,0.0,22.3772716522217,8.0,0.0,0.0,0.0,0.168018415570259,0.0,0.226532354950905,1.57000005245209,0.0,0.0,1.42314839363098,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0441656224429607,0.599188566207886,0.0,0.0,0.0,-0.01770244166255,0.0,2.0,0.0,0.0,0.0,0.131732448935509,-0.00438037049025297,0.0,0.0,0.5,0.0,1.20340895652771,0.0203579589724541,0.0,0.0,0.0,1.22651553153992,0.0,0.0,6.0,122.285057067871,0.0,0.0,0.0,1.0,-26.8845405578613,0.0,0.0,0.0,1.0,0.0,0.0,-15.3853893280029,5.83542585372925,34.9693794250488,2.0,0.0,0.0,3.90391325950623,5.99859714508057,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.60632181167603,182.808685302734,0.0,11.998706817627,0.0,16.394,40.190746307373,0.0,0.0,0.0,1.86902594566345,2.0,0.0,0.0,6.2110857963562,0.0,0.0,0.0,0.0,0.790209472179413,0.0,0.0,15.6061000823975,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,40.5716857910156,0.0,0.0,2.25419640541077,1.73599994182587,-7.84179496765137,3.0,-4.49114608764648,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,3.0,1.41421353816986,6.0,63.0193099975586,0.0,0.0,1.0,0.0,0.70710676908493,0.0830138474702835,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.738964915275574,0.0,0.0,0.0,0.0,0.0,0.7523393034935,103.925998687744,0.0,0.0,-0.196960434317589,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,49.5476608276367,0.0,43.0099983215332,0.0,60.0539894104004,0.0,0.0,20.0423049926758,0.0,0.420265972614288,0.0,0.0,6.0,0.0,-0.0812300369143486,0.0,0.0,-0.0465219989418983,0.0,0.0,0.0,6.75603485107422,0.0,0.0,0.0,0.0,0.0,0.499927848577499,0.0,0.0,310.705841064453,0.0,1.24150002002716,0.0,1.4012,0.0,4.0,0.0,2.0,55.9664306640625,0.0,10.8173294067383,0.0,3.0,2.0,1.7361147403717,0.0,2.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.67106771469116,0.0,0.0,0.0,0.0,9.90396499633789,0.0,0.0,0.0,0.0,2.09583687782288,0.0,46.2580909729004,0.58412903547287,0.0,0.0,1.38873016834259,0.283678025007248,7.65267562866211,0.639465928077698,0.0,0.0,0.0,6.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,111.527198791504,2.0,0.0,0.0,0.0,0.0,0.0,78.1987609863281,1.0,0.0,0.395966619253159,0.17565755546093,0.0,31.3256549835205,8.0,0.0,0.0,0.0,0.155498325824738,0.0,0.234540984034538,1.57000005245209,0.0,0.0,1.5151549577713,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0293095912784338,0.579734027385712,0.0,0.0,0.0,-0.0118375355377793,0.0,2.0,0.0,0.0,0.0,0.112052418291569,-0.00281726010143757,0.0,0.0,0.5,0.0,1.54132223129272,0.0179837234318256,0.0,0.0,0.0,1.21876382827759,0.0,0.0,6.0,130.579086303711,0.0,0.0,0.0,1.0,-25.2386474609375,0.0,0.0,0.0,1.0,0.0,0.0,-14.4546566009521,6.99242544174194,78.9185180664062,2.0,0.0,0.0,4.07795095443726,6.11727333068848,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.42599678039551,180.126754760742,0.0,11.9989070892334,0.0,19.468,34.8153419494629,0.0,0.0,0.0,1.82302176952362,2.0,0.0,0.0,5.58764791488647,0.0,0.0,0.0,0.0,0.74269026517868,0.0,0.0,18.589599609375,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.0,105.977157592773,0.0,0.0,9.61576557159424,0.681999981403351,-203.243255615234,4.0,-26.6198444366455,0.0,5.08746290206909,0.0,0.0,21.0,0.0,0.0,0.0,12.2507123947144,1.0,0.0,17.0,8.16470336914062,84.0,6.09434223175049,0.0,0.0,0.0,4.0,7.34785556793213,0.194254517555237,0.0,0.0,1.0,0.0,0.0,0.0,5.43359756469727,0.0,1.0,0.0,0.0,0.498537391424179,4.48246288299561,0.805393815040588,0.0,3.52555847167969,1.00985062122345,0.703666090965271,222.138995170593,,1.85798621177673,-0.364911317825317,1.01169955730438,0.0,0.0,1.31580328941345,0.0,5.0,2.0,0.0,1.0,0.0,2.0,198.781616210938,0.0,91.458869934082,0.0,817.059997558594,0.0,974.972351074219,0.0,0.0304290316998959,84.0098266601562,0.0,0.410048693418503,1.0,6.0,250.0,0.0887164399027824,-0.786392450332642,0.0,0.0786565616726875,-0.102997973561287,0.0,1.0,2.0,18.3141040802002,0.0,0.200000002980232,0.0,0.0,0.0,0.446073204278946,0.63245552778244,0.0,309.598327636719,0.0,0.232800006866455,0.0,1.5889,1.0,537.0,0.0,2.0,152.473007202148,0.0,292.413116455078,0.200000002980232,13.4320983886719,9.0,16.0890655517578,0.25,6.25,1.15082406997681,5.0,0.0,4.0,13.4320987654321,3.72889423370361,0.0,6.0,6.25,0.0,0.164266422390938,0.0,9.2055549621582,3.72889417360285,0.0,2.24957680702209,0.0,35.0678939819336,0.0,0.0,0.391009956598282,3.0,5.3290376663208,1.0,20.4033718109131,0.376858323812485,0.0,3.0,3.93136715888977,0.305227398872375,20.4082851409912,2.93499493598938,0.222222222222222,2.61842560768127,0.0,28.0409736633301,2.04312229156494,0.0,0.0,1.76062476634979,0.0,24.4324111938477,931.722351074219,18.0,3.19735455513,1.08660686016083,22.5710258483887,4.20879936218262,0.0,1060.87170410156,0.0,4.0,1.22354996204376,0.127244159579277,0.503806471824646,1400.87219238281,32.0,0.0,0.0,0.28986594080925,0.175646349787712,1223.33764648438,0.114248722791672,2.00999999046326,0.0,0.0,26.2852077484131,1039.58410644531,4.0,0.0,1.0,0.608990073204041,6.0,0.0962250456213951,0.0,0.340355277061462,0.589951276779175,95.27,0.334369868040085,0.0,-0.151437699794769,0.0,18.0,0.0,0.0,1.0,1.13141012191772,0.0203722715377808,0.0,0.334931492805481,0.444444447755814,-0.000925046042539179,0.0541958399116993,0.0622521042823792,-0.124864645302296,0.0,0.0,5.45722055435181,0.0,0.0,84.0,208.460540771484,0.0,0.0,0.0,0.800000011920929,-399.7861328125,0.0,0.0,1.0,0.0,0.0,8.18502330780029,-52.3621063232422,9.4895658493042,15.9969272613525,18.0,8.36483192443848,1.0,55.4984664916992,3.52321767807007,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,4.78477048873901,299.919403076172,6.0,11.8500003814697,0.0,60.1683,575.186218261719,0.0,4.0,2.0,1.32146894931793,2.0,0.0,0.454462468624115,31.6477203369141,0.0,0.0,0.0,0.0565128102898598,0.190218016505241,0.0,0.0,64.4306030273438,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,46.9752311706543,0.0,0.0,6.21826791763306,0.926999986171722,-28.0090293884277,0.0,-6.11316108703613,0.0,4.0,1.0,0.0,7.0,0.0,0.0,0.0,5.98312759399414,1.0,0.0,8.0,3.78769373893738,36.0,19.928783416748,0.0,0.0,1.51967132091522,0.0,3.37694931030273,0.138066157698631,0.0,0.0,0.0,0.0,1.15470051765442,1.0,2.19858479499817,0.0,0.0,0.0,0.0,0.570468008518219,1.73736357688904,0.28322646021843,0.0,0.971404492855072,0.335636228322983,0.674494206905365,98.0839977264404,26.0200004577637,0.451184451580048,-0.302459627389908,0.258594483137131,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,39.2895431518555,0.0,140.235366821289,0.0,233.009994506836,0.0,229.287628173828,0.0,0.0,33.2813873291016,0.0,0.317662477493286,0.0,6.0,54.0,0.0277777779847383,-0.18940657377243,0.0,0.0438152849674225,-0.0413392707705498,0.0,2.0,0.0,9.17886257171631,0.0,0.0,0.0,0.0,0.0,0.137007459998131,0.0,0.0,345.259307861328,0.0,0.65310001373291,0.0,1.5772,0.0,61.0,0.0,1.0,100.90258026123,0.0,60.1632652282715,0.0,6.125,4.0,6.68515825271606,0.0,2.51999998092651,0.577350258827209,4.0,0.0,1.0,6.125,1.79999995231628,0.0,1.0,2.52,0.0,0.0,0.0,4.88675117492676,1.8,0.0,0.5,0.0,19.4211368560791,0.0,0.0,0.102170489728451,1.0,2.61004233360291,0.0,8.35998821258545,0.489764153957367,0.0,0.0,1.91413795948029,0.342672973871231,8.16618537902832,2.13083243370056,0.0,1.04212951660156,0.0,10.3323707580566,0.741581618785858,0.0,0.0,0.670121014118195,0.0,7.33237028121948,383.967620849609,8.0,1.09341299533844,0.318447262048721,3.33237051963806,1.02022004127502,0.0,405.953918457031,0.0,0.0,0.0996266752481461,0.0160216111689806,0.115408346056938,482.301971435547,17.0,0.0,0.0,0.0,0.230979055166245,325.175811767578,0.208133935928345,2.11999988555908,0.0,0.0,9.10693264007568,112.933876037598,1.0,0.0,0.0,0.897829532623291,6.0,0.0,0.0,0.0166525710374117,0.682337522506714,26.02,0.0833333358168602,0.0,-0.00609220378100872,0.0,8.0,0.0,0.0,0.0,0.406844437122345,-0.00359802762977779,0.0,0.16666667163372,0.25,0.00362551980651915,0.426539599895477,0.0452073104679585,-0.00226157368160784,0.0,0.0,3.9878089427948,0.0,0.0,36.0,122.15673828125,0.0,0.0,0.0,0.333333343267441,-72.8360824584961,0.0,0.0,0.0,0.0,0.0,3.53277564048767,-15.8969688415527,7.77341508865356,14.003077507019,8.0,5.11154460906982,0.0,16.1717643737793,6.58421897888184,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.56436824798584,262.39208984375,7.0,11.8500003814697,0.0,35.5914,156.451553344727,0.0,1.0,0.0,1.19723963737488,0.0,0.0,0.262891709804535,17.3844184875488,0.0,0.0,0.0,0.0,0.50722873210907,0.0,0.0,38.7876014709473,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,46.773323059082,0.0,0.0,3.30974197387695,2.03699994087219,-17.8306140899658,5.0,-7.65919399261475,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,5.0,2.27005553245544,16.0,30.8166656494141,0.0,0.0,0.5,1.0,1.80209517478943,0.113158449530602,0.0,0.0,0.0,0.0,1.0,1.0,0.816496610641479,0.0,0.0,0.0,0.0,0.475867837667465,0.0,0.524890661239624,0.0,0.0,0.0,0.805914878845215,106.938997268677,0.0,0.0,-0.213894069194794,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,1.0,0.0,0.0,41.599235534668,0.0,80.0199966430664,0.0,124.793998718262,0.0,0.0,31.8412666320801,0.0,0.436462551355362,0.0,0.0,19.0,0.0,-0.166385337710381,0.0,0.0,-0.0714713260531425,0.0,0.0,1.0,7.39924192428589,0.0,0.0,0.0,0.0,0.0,0.429789960384369,0.0,0.0,327.360015869141,0.0,1.50109994411469,0.0,1.8525,0.0,18.0,0.0,2.0,60.3912506103516,0.0,23.0219497680664,0.0,5.0,3.0,2.76436305046082,0.0,2.25,0.40824830532074,0.0,0.0,0.0,5.0,4.0,0.0,0.0,2.25,0.0,0.0,0.0,4.55224370956421,4.0,0.0,0.0,0.0,13.64075756073,0.0,0.0,0.0,0.0,2.44203591346741,0.0,20.4255065917969,0.363533496856689,0.0,0.0,1.98872208595276,0.247291997075081,7.90347480773926,0.818472683429718,0.25,0.987800717353821,0.0,9.85521221160889,0.40824830532074,0.0,0.0,0.0,0.0,11.6644906997681,218.053359985352,4.0,0.0,0.0,0.0,0.0,0.0,194.4990234375,0.0,1.0,0.51439642906189,0.155418887734413,0.0,164.844085693359,11.0,0.0,0.0,0.0,0.19796684384346,63.4055480957031,0.199925646185875,1.57000005245209,0.0,0.0,3.05593228340149,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0941488593816757,0.563537418842316,0.0,0.0,0.0,-0.0215894691646099,0.0,4.0,0.0,0.0,0.0,0.214827984571457,-0.0465281717479229,0.0,0.0,0.333333343267441,0.0210432112216949,2.25330114364624,0.025795491412282,0.0,0.0,0.0,1.97687292098999,0.0,0.0,16.0,142.880386352539,0.0,0.0,0.0,0.5,-54.4679069519043,0.0,0.0,0.0,2.0,0.0,0.0,-23.3968544006348,8.06100273132324,34.9701538085938,4.0,1.0,0.0,7.19797611236572,2.89848756790161,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41362619400024,184.479629516602,0.0,11.9986352920532,0.0,26.035,70.3260879516602,0.0,0.0,0.0,1.2691912651062,3.0,0.0,0.462910056114197,8.44441223144531,0.0,0.0,0.0,0.0,0.449470728635788,0.0,0.0,25.2399997711182,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,67.0634536743164,0.0,0.0,13.6130218505859,0.757000029087067,-80.5105133056641,0.0,-9.47446537017822,0.0,4.90689039230347,2.0,,18.0,0.0,0.0,0.0,10.6733617782593,0.0,0.0,15.0,7.23718357086182,74.0,3.51387310028076,0.0,0.0,0.0,2.0,6.48749780654907,0.114693038165569,0.0,0.0,0.0,0.0,0.0,0.0,4.93752384185791,0.0,0.0,0.0,0.0,0.564044415950775,3.60103964805603,0.447398453950882,0.0,3.21497464179993,0.456324309110641,0.856149554252625,188.144995689392,61.2700004577637,1.65425360202789,-0.310138016939163,0.496450453996658,0.0,0.0,1.06531405448914,0.0,12.0,0.0,0.0,0.0,0.0,0.0,58.2038764953613,0.0,151.951812744141,0.0,574.030029296875,0.0,540.239013671875,,0.0,45.9226875305176,0.0,0.331167280673981,0.0,12.0,240.0,0.0555555559694767,-0.397570431232452,0.0,0.054755475372076,-0.0467860288918018,0.0,4.0,0.0,13.7144842147827,0.0,0.0,,0.0,0.0,0.506589293479919,0.0,0.0,391.803100585938,0.0,-0.634299993515015,0.0,2.6433,0.0,404.0,0.0,0.0,135.442825317383,0.100000001490116,162.600814819336,0.0,11.484375,10.0,11.1910648345947,0.0,5.36507940292358,0.985598564147949,8.0,0.0,3.0,11.484375,3.5,0.0,3.0,5.36507936507936,,0.0,0.0,8.1817512512207,3.5,0.0,1.53261888027191,,32.1235160827637,0.0,0.0,0.129339948296547,2.0,4.62833309173584,0.0,16.4944458007812,0.515524923801422,0.0,0.0,3.24013328552246,0.108455687761307,16.9965553283691,1.4764096736908,0.125,1.99590170383453,0.0,22.9931087493896,1.62954914569855,0.0,,1.20782077312469,0.0,19.9931087493896,824.628967285156,16.0,1.96420383453369,0.826755523681641,12.9965543746948,2.76322031021118,0.0,916.785034179688,,2.0,0.804634392261505,0.0591076985001564,0.312006711959839,1170.47814941406,27.0,0.0,0.0,0.158763229846954,0.374327450990677,1003.67889404297,0.103372484445572,2.45000004768372,,0.0,27.0367107391357,689.641540527344,2.0,0.0,0.0,0.870660066604614,12.0,0.0,0.0,0.147786676883698,0.668832719326019,61.27,0.16666667163372,0.0,-0.058946006000042,0.0,16.0,0.0,0.0,1.0,0.802942037582397,-0.0125560788437724,0.0,0.284517794847488,0.5,-0.00412372127175331,0.402336478233337,0.0552628003060818,-0.0540310516953468,0.0,0.0,11.3319778442383,0.0,0.0,74.0,149.027587890625,0.0,0.0,0.0,1.0,-178.909469604492,0.0,0.0,0.0,0.0,0.0,8.69190216064453,-21.0540409088135,8.46330738067627,15.9949188232422,16.0,12.3619976043701,0.0,54.1117820739746,3.06204009056091,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.53635358810425,300.979400634766,15.0,11.8500003814697,0.0,61.7828,361.329528808594,0.0,2.0,0.0,1.58615863323212,0.0,0.0,0.328532844781876,24.8686466217041,0.0,0.0,0.0,0.0,0.258128225803375,0.0,0.0,69.2856979370117,0.0,0.0,0.0,9.0,,,0.0,0.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,55.9671173095703,0.0,,5.21506929397583,1.06299996376038,-32.7809867858887,2.0,-7.36452865600586,0.0,4.0,,,7.0,0.0,,0.0,5.81999111175537,1.0,0.0,8.0,3.9318516254425,34.0,24.0308990478516,,0.0,0.0,1.0,2.91228413581848,0.149764657020569,0.0,0.0,0.0,,0.0,0.0,2.30209517478943,,0.0,,0.0,0.51488184928894,1.59538793563843,0.150394827127457,,1.10517168045044,0.14158596098423,0.582726895809174,100.0759973526,17.0699996948242,0.348461717367172,-0.29739835858345,0.100263215601444,0.0,0.0,0.144337564706802,0.0,5.0,0.0,0.0,0.0,,0.0,47.3318748474121,0.0,46.5492248535156,,140.009994506836,0.0,210.0673828125,,0.0,37.8697624206543,,0.435104757547379,,6.0,60.0,0.0320750139653683,-0.25484898686409,,0.0185185186564922,-0.0572540014982224,,1.0,0.0,7.51724195480347,,0.0,,0.0,,0.167045935988426,0.0,,311.317077636719,0.0,1.01540005207062,0.0,1.4991,1.0,64.0,,0.0,72.6619491577148,0.0,42.5594596862793,0.0,6.125,5.0,6.2174220085144,0.0,3.11111116409302,0.20412415266037,5.0,,1.0,6.125,1.79999995231628,0.0,1.0,3.11111111111111,,0.0,,4.37234973907471,1.8,0.0,0.0,,17.1227588653564,,0.0,0.131972715258598,0.0,2.43506097793579,0.0,8.77446937561035,0.513889670372009,0.0,0.0,1.5285347700119,0.361415714025497,8.33209228515625,1.88480806350708,0.125,0.935655236244202,0.0,9.33209228515625,0.492799282073975,0.0,,0.531606316566467,0.0,7.66418409347534,330.808288574219,8.0,0.594861328601837,0.301961034536362,3.66418385505676,0.492799282073975,0.0,348.501861572266,,1.0,1.02711589988758e-06,1.96951518205424e-07,0.0632261782884598,390.894561767578,14.0,,,0.0151203069835901,0.228938072919846,269.435028076172,0.255588263273239,2.11999988555908,,0.0,6.27690696716309,87.0330123901367,1.0,0.0,0.0,0.86802726984024,6.0,0.0,,0.137378633022308,0.564895272254944,17.07,0.102062076330185,0.0,-0.0562431924045086,,8.0,0.0,1.0,,0.33086970448494,-0.0104927495121956,,0.0721687823534012,0.400000005960464,-0.00188819470349699,1.03103721141815,0.0483360588550568,-6.42385784885846e-05,,0.0,3.33026027679443,,,34.0,156.049865722656,,,,0.666666686534882,-91.4013214111328,,,,0.0,0.0,7.73231601715088,-20.5340881347656,7.6498818397522,15.9949159622192,8.0,3.96540641784668,,11.491982460022,11.4459781646729,0.0,1.0,0.0,0.0,,0.0,,6.0,,3.79509139060974,202.599090576172,8.0,11.8500003814697,0.0,31.8295,118.666069030762,,0.0,,1.19581747055054,0.0,,0.0962250456213951,17.3356761932373,,,0.0,0.0,0.507710754871368,,0.0,36.029598236084,0.0,,,4.0,,,0.0,
-InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,0.0,175.295318603516,0.0,0.0,7.05830430984497,4.52099990844727,-243.330230712891,1.0,-27.3426723480225,0.0,5.16992521286011,0.0,0.0,49.0,0.0,0.0,0.0,14.1462640762329,1.0,0.0,18.0,8.09140491485596,108.0,6.32437372207642,0.0,2.0,0.666666686534882,2.0,8.27232646942139,0.257467210292816,0.0,0.0,0.0,0.0,1.31037068367004,0.0,9.27611351013184,0.0,0.0,0.0,1.63299322128296,0.472622364759445,7.34913206100464,10.8987169265747,0.0,4.77207469940186,20.5641345977783,0.610240042209625,403.733989715576,0.0,2.62109088897705,-0.173353880643845,33.6108856201172,0.0,0.0,1.09735727310181,4.0,0.0,2.0,4.24264049530029,0.0,8.0,3.0,0.0,0.0,-222.827499389648,0.0,423.079986572266,0.0,681.681701660156,0.0,0.0729166641831398,63.0457305908203,0.0,0.72687304019928,0.0,0.0,166.0,0.590085685253143,-1.00898408889771,0.0,2.27311015129089,-0.11337810754776,0.0,0.0,2.0,12.105655670166,0.0,0.0,0.0,0.0,0.0,0.436254531145096,0.0,0.0,491.084106445312,0.0,5.04790019989014,0.0,5.3777,1.0,453.0,0.0,2.0,65.868278503418,0.0,91.4328079223633,0.0,14.4099721908569,6.0,3.61808300018311,0.0,3.55265307426453,2.72565174102783,0.0,0.0,0.0,14.409972299169,1.03198063373566,0.352670907974243,0.0,3.55265306122449,0.0,2.76735877990723,0.0,14.84716796875,1.03198065036281,1.0288861989975,1.65096366405487,0.0,40.3743438720703,0.0,7.30836629867554,0.0,0.0,8.40200519561768,1.0,79.7020263671875,0.38810271024704,0.0,0.0,8.62400817871094,0.310774445533752,34.613899230957,2.19354057312012,0.105263157894737,9.730149269104,0.0,73.9405517578125,10.0675249099731,1.0,0.0,7.54607057571411,0.0,159.589660644531,2494.16967773438,19.0,19.2049903869629,4.97209644317627,155.065765380859,30.7532939910889,0.0,3260.67407226562,0.0,2.0,1.63472855091095,0.23160357773304,2.70948314666748,5771.8095703125,26.0,0.0,0.0,1.09570550918579,0.0932164937257767,6208.05517578125,0.163230746984482,1.67999994754791,0.0,0.0,15.951286315918,3377.541015625,0.0,0.0,0.0,1.0,0.0,0.0777510553598404,0.0,0.390820860862732,0.273126929998398,0.0,0.592065513134003,0.0,-0.0220521669834852,0.0,19.0,0.0,0.0,0.0,0.379131853580475,-0.0826779454946518,0.0,2.1923816204071,0.5,-0.167060121893883,25.481294631958,0.0150026073679328,-0.0659949108958244,0.0,0.0,3.23003506660461,0.0,0.0,108.0,356.955810546875,0.0,0.0,0.0,1.0,-495.496032714844,0.0,0.0,0.0,8.0,0.0,0.5,-55.6781883239746,16.3920059204102,34.9759330749512,19.0,2.0800838470459,0.0,34.5919914245605,0.0,0.0,1.0,0.0,3.88393425941467,0.0,0.0,0.0,0.0,0.0,7.2653751373291,134.128295898438,2.0,11.9985313415527,0.0,83.9,186.185638427734,0.0,0.0,0.0,1.29697966575623,0.0,0.0,2.90192461013794,7.3675422668457,0.0,0.0,0.386877715587616,3.15329337120056,0.124163895845413,0.0,1.0,80.5724029541016,1.23279058933258,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.0,87.9761734008789,1.0,0.0,14.56236743927,3.98399996757507,-137.070510864258,4.0,-17.0034236907959,0.0,5.64385604858398,0.0,0.0,51.0,0.0,0.0,0.0,17.8196258544922,1.0,0.646330416202545,25.0,11.8996143341064,144.0,0.643160045146942,0.0,5.0,6.04276371002197,2.0,11.5803823471069,0.333123087882996,0.0,0.0,0.0,0.0,4.04875373840332,2.0,10.2274761199951,0.0,0.0,0.0,2.62074136734009,0.488746106624603,9.15804767608643,4.65889692306519,0.0,7.57977485656738,8.05725002288818,0.80589747428894,312.238991737366,43.3699989318848,5.46999931335449,-0.340099722146988,11.0749111175537,0.0,1.0,4.35731554031372,2.0,2.0,8.0,1.0,0.0,0.0,8.0,81.1579132080078,0.0,337.484069824219,0.0,2536.03002929688,0.0,967.352416992188,0.0,0.0721687823534012,48.0374755859375,0.0,0.228219956159592,0.0,0.0,489.0,0.368305385112762,-0.355576127767563,0.0,0.773914039134979,-0.0441087670624256,0.0,0.0,4.0,34.4417953491211,0.0,0.0833333358168602,0.0,0.0,0.0,0.399851411581039,0.447213590145111,0.0,539.719299316406,0.0,1.32949995994568,1.0,4.0633,1.0,1358.0,0.0,2.0,297.512359619141,0.0,463.536560058594,0.0,18.3673477172852,12.0,12.8219499588013,0.0,6.55785131454468,2.56876659393311,0.0,0.0,3.0,18.3673469387755,2.74934911727905,0.190450415015221,3.0,6.55785123966942,0.0,1.04595506191254,0.0,15.3457002639771,2.74934911242604,0.344375193119049,6.9050555229187,0.0,59.7962036132812,0.0,4.10267496109009,0.130714923143387,0.0,9.80707931518555,3.0,27.3234062194824,0.515922963619232,9.0,0.0,8.86342430114746,0.209650978446007,29.3283672332764,3.05301475524902,0.0714285714285714,7.97078561782837,0.0,47.0991134643555,6.49194860458374,0.0,0.0,6.85861444473267,0.0,53.6567344665527,2135.21484375,28.0,11.8096294403076,5.46986627578735,49.3246421813965,16.9324474334717,0.0,2669.4462890625,0.0,2.0,1.6212033033371,0.111328281462193,3.94029355049133,4226.59521484375,53.0,0.0,0.0,3.02327656745911,0.259265542030334,4607.99462890625,0.166522175073624,3.54999995231628,0.0,0.0,51.1689262390137,3850.37182617188,3.0,0.0,0.0,0.869285106658936,0.0,0.0721687823534012,0.0,0.396180242300034,0.771780073642731,43.37,0.438638031482697,0.0,-0.198549151420593,0.0,28.0,0.0,1.0,1.0,1.20246529579163,0.0211812630295753,0.0,1.03485023975372,0.5,-0.00518210418522358,1.76757025718689,0.0332615599036217,-0.00952187739312649,0.0,0.0,9.88814926147461,0.0,0.0,144.0,141.696563720703,0.0,2.0,0.0,1.0,-220.769119262695,0.0,0.0,0.0,0.0,0.0,12.3649597167969,-27.3861293792725,12.5465898513794,16.0061473846436,28.0,22.7578048706055,0.0,114.67325592041,0.439899384975433,0.0,1.0,0.0,6.78693008422852,0.0,0.0,0.0,0.0,0.0,4.34051609039307,479.180633544922,4.0,11.988395690918,1.0,95.423,746.583251953125,0.0,0.0,0.0,1.4045205116272,2.0,0.0,1.70344305038452,20.651346206665,0.0,0.0,0.138146460056305,0.741975128650665,0.189779549837112,0.0,1.0,93.5656967163086,0.189127415418625,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.0,52.0034408569336,0.0,0.0,8.76960849761963,0.88400000333786,-51.9944343566895,3.0,-9.784348487854,0.0,4.45943164825439,0.0,0.0,12.0,0.0,0.0,0.0,8.26758480072021,0.0,0.0,11.0,5.21954536437988,50.0,12.4947118759155,0.0,0.0,1.5,2.0,4.57215070724487,0.224180117249489,0.5,0.0,1.0,0.0,0.711378633975983,1.0,2.9730658531189,0.0,0.0,0.0,0.0,0.603919804096222,2.75758361816406,0.347735911607742,0.0,1.56730246543884,0.562226474285126,0.727985620498657,160.156998634338,84.8099975585938,1.09929239749908,-0.344624102115631,0.506179809570312,0.0,0.0,0.260491460561752,0.0,2.0,2.0,0.0,1.0,0.0,2.0,70.5181579589844,0.0,105.769760131836,0.0,331.040008544922,0.0,379.62744140625,0.0,0.0,41.4860191345215,0.0,0.360716819763184,0.0,6.0,103.0,0.0144337564706802,-0.360654324293137,0.0,0.0360260978341103,-0.0678681805729866,0.0,3.0,0.0,15.8520698547363,0.0,0.0,0.0,0.0,0.0,0.301155000925064,0.0,0.0,309.175048828125,0.0,0.364499986171722,0.0,1.4234,1.0,158.0,0.0,1.0,92.1635055541992,0.0,92.1475372314453,0.0,9.09090900421143,6.0,5.96761226654053,0.0,4.13265323638916,0.781474411487579,1.0,0.0,4.0,9.09090909090909,2.84444451332092,0.0,4.0,4.13265306122449,0.0,0.0,0.0,7.17484521865845,2.84444444444444,0.0,1.5,0.0,24.8899307250977,0.0,0.0,0.185724049806595,2.0,3.92686486244202,0.0,18.6221981048584,0.328689247369766,1.0,2.0,2.66748070716858,0.263509333133698,13.666618347168,2.31087398529053,0.181818181818182,1.46000862121582,0.0,19.9710292816162,1.04670643806458,0.0,0.0,1.08458745479584,0.0,16.5023097991943,607.968994140625,11.0,2.01430463790894,0.531938850879669,17.113899230957,2.10376572608948,0.0,654.817016601562,0.0,2.0,0.42350560426712,0.0482924170792103,0.323128581047058,804.480102539062,21.0,1.0,0.0,0.0703119933605194,0.266148686408997,685.703125,0.219496220350266,1.78999996185303,0.0,0.0,17.4812755584717,479.592437744141,2.0,0.0,0.0,0.814275979995728,6.0,0.0,0.0,0.214425042271614,0.639283180236816,84.81,0.0680413842201233,0.0,-0.158298835158348,0.0,11.0,0.0,0.0,0.0,0.639172434806824,0.106770150363445,0.0,0.184195280075073,0.5,-0.0777667835354805,0.132860243320465,0.0413937643170357,0.0244564302265644,0.0,0.0,6.03522920608521,0.0,0.0,50.0,136.961730957031,0.0,0.0,0.0,1.0,-136.938003540039,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-25.7690887451172,9.25635623931885,31.972677230835,11.0,4.24583578109741,0.0,32.1573715209961,4.96738719940186,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,5.03663396835327,242.731491088867,7.0,11.9984836578369,0.0,44.9438,242.689437866211,0.0,1.0,1.0,1.23376405239105,3.0,0.0,0.283186197280884,15.7169313430786,0.0,0.0,0.0,0.0,0.344647526741028,0.0,0.0,45.2159996032715,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,0.0,80.7445983886719,0.0,0.0,23.8630428314209,9.37199974060059,-172.709854125977,29.0,-13.9742031097412,1.5,5.85798120498657,0.0,0.0,36.0,0.0,0.0,0.0,21.9599723815918,0.0,1.4439857006073,29.0,13.9775352478027,122.0,0.968672931194305,0.0,3.0,13.7463846206665,21.0,10.6761922836304,0.453969925642014,0.0,0.0,0.0,0.0,2.95388913154602,6.0,8.09824562072754,0.0,0.0,0.0,0.0,0.413721889257431,5.16891288757324,1.58600425720215,0.0,4.03932762145996,1.67810106277466,0.872482061386108,383.233991622925,54.5699996948242,2.89155602455139,-0.284090340137482,1.647620677948,0.0,0.0,1.39893853664398,0.0,0.0,15.0,0.0,0.0,0.0,12.0,66.8356018066406,0.0,557.4228515625,0.0,5429.0498046875,0.0,1642.21325683594,0.0,0.0,37.052562713623,0.0,0.136981412768364,0.0,0.0,588.0,0.0,-0.292998433113098,0.0,0.0,-0.0237069260329008,0.0,0.0,3.0,69.9395599365234,0.0,0.0,0.0,0.0,0.0,0.380880981683731,1.5,0.0,700.925170898438,0.0,-2.49959993362427,0.0,8.7935,0.0,2560.0,0.0,9.0,508.711975097656,0.0,1088.11706542969,0.0,29.0,14.0,14.4733018875122,0.0,18.7438011169434,1.5391491651535,0.0,0.0,4.0,29.0,14.6049385070801,0.176776692271233,4.0,18.7438016528926,0.0,0.0,0.0,20.64280128479,14.6049382716049,0.0,0.5,0.0,83.0844421386719,0.0,0.0,0.0870526358485222,0.0,12.8788938522339,0.0,37.748291015625,0.450123757123947,18.0,0.0,9.0019006729126,0.245367661118507,38.7372817993164,5.8552188873291,0.75,6.38438177108765,0.0,43.3796081542969,2.914057970047,0.0,0.0,3.74768924713135,0.0,45.7178993225098,1430.32177734375,28.0,3.53894805908203,2.65587759017944,50.454418182373,3.84908771514893,2.0,1483.76110839844,0.0,21.0,2.45271563529968,0.102783024311066,1.55447995662689,1694.02905273438,80.0,0.0,0.0,0.656019508838654,0.23888698220253,1778.60876464844,0.212210521101952,3.54999995231628,0.0,0.0,143.592010498047,1780.41394042969,4.0,0.0,0.0,0.912947356700897,0.0,0.0,0.0,0.549830913543701,0.863018572330475,54.57,0.0,0.0,-0.580230355262756,0.0,28.0,0.0,0.0,3.0,1.84596645832062,0.586362659931183,0.0,0.0,0.5,-0.315349072217941,6.2480001449585,0.0245536342263222,0.00892642792314291,0.0,0.0,15.5551080703735,0.0,0.0,122.0,105.168952941895,1.0,1.0,0.0,1.0,-224.952697753906,0.0,0.0,0.0,0.0,0.0,18.7768611907959,-18.2012462615967,8.89439105987549,30.973762512207,28.0,10.8426628112793,0.0,390.844848632812,0.561135411262512,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.95668864250183,662.591796875,5.0,11.8900003433228,0.0,125.3805,1417.26062011719,0.0,0.0,0.0,1.24472665786743,7.0,0.0,0.795037984848022,18.8513164520264,0.0,0.0,0.0186432246118784,0.0,0.132349222898483,0.0,0.0,108.505699157715,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,43.655345916748,0.0,0.0,8.27938938140869,2.18600010871887,-39.5290107727051,10.0,-7.50304126739502,0.0,4.32192802429199,0.0,0.0,8.0,0.0,0.0,0.0,7.98312759399414,0.0,0.650697648525238,10.0,4.66390228271484,38.0,3.75179624557495,0.0,1.0,2.80534768104553,5.0,3.87694931030273,0.262033939361572,0.0,0.0,0.0,0.0,2.44948983192444,2.0,1.9242502450943,0.0,0.0,0.0,0.0,0.476847529411316,1.47517478466034,0.279811501502991,0.0,0.667497277259827,0.282820582389832,0.709622085094452,128.085996627808,26.2999992370605,0.25,-0.311501413583755,0.171958014369011,0.0,0.0,0.16666667163372,0.0,1.0,2.0,0.0,0.0,0.0,1.0,53.6195411682129,0.0,188.068542480469,0.0,439.019989013672,0.0,365.922241210938,0.0,0.0,31.2176036834717,0.0,0.267310976982117,0.0,0.0,96.0,0.0,-0.242044553160667,0.0,0.0,-0.0459427200257778,0.0,0.0,1.0,18.178897857666,0.0,0.0,0.0,0.0,0.0,0.455249458551407,0.5,0.0,350.500427246094,0.0,1.23570001125336,0.0,1.7617,2.0,142.0,0.0,3.0,119.657600402832,0.0,108.347473144531,0.0,10.0,7.0,5.11261606216431,0.0,5.76000022888184,0.696923434734344,0.0,0.0,2.0,10.0,7.0,0.0,2.0,5.76,0.0,0.0,0.0,6.59251737594604,7.0,0.0,0.5,0.0,25.0191020965576,0.0,0.0,0.132682234048843,0.0,3.42992234230042,1.0,11.5489377975464,0.445628792047501,3.0,0.0,2.5696587562561,0.158601507544518,9.99627590179443,1.31312370300293,0.555555555555556,0.937087059020996,0.0,11.7707452774048,0.606493055820465,1.0,0.0,0.544130742549896,0.0,9.32836818695068,383.222290039062,9.0,0.997890949249268,0.217594742774963,9.66045951843262,0.747890949249268,0.0,372.921264648438,0.0,5.0,0.718576014041901,0.0867909416556358,0.0920976400375366,387.230529785156,24.0,0.0,0.0,0.0481125228106976,0.31595566868782,304.986999511719,0.289350479841232,2.11999988555908,0.0,0.0,13.6370086669922,274.275939941406,2.0,0.0,0.0,0.867317736148834,0.0,0.0,0.0,0.273057341575623,0.732689023017883,26.3,0.0,0.0,-0.176942571997643,0.0,9.0,0.0,1.0,1.0,0.663434684276581,0.0732554718852043,0.0,0.0,0.428571432828903,-0.0329196527600288,1.52695453166962,0.0313056372106075,-0.000557592196855694,0.0,0.0,6.24768972396851,0.0,0.0,38.0,108.02571105957,0.0,1.0,0.0,0.75,-97.8150405883789,0.0,0.0,0.0,0.0,0.0,1.31037068367004,-18.566370010376,7.50366020202637,15.9959182739258,9.0,2.70160007476807,0.0,27.8115882873535,1.02826404571533,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.29299449920654,296.094268798828,3.0,11.8900003433228,0.0,40.611,268.107208251953,0.0,0.0,0.0,1.37772583961487,4.0,0.0,0.467173844575882,12.6512336730957,0.0,0.0,0.0,0.0,0.343967795372009,0.0,0.0,39.9681015014648,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,133.347610473633,0.0,0.0,6.9296350479126,4.35300016403198,-167.216735839844,0.0,-18.7309246063232,0.0,5.08746290206909,0.0,0.0,48.0,0.0,0.0,0.0,13.6547002792358,1.0,1.14471423625946,17.0,7.30940103530884,108.0,6.08212614059448,0.0,2.0,0.0,0.0,8.90010547637939,0.272349834442139,0.0,0.0,0.0,0.0,2.7494592666626,2.0,9.29364204406738,0.0,0.0,0.0,6.08914184570312,0.493541717529297,6.48378610610962,13.6429405212402,0.0,4.19591283798218,23.1522674560547,0.503619909286499,368.280990600586,0.0,2.22816467285156,-0.16488279402256,39.0488357543945,0.0,0.0,0.801135063171387,5.0,0.0,0.0,6.33538293838501,0.0,7.0,3.0,0.0,0.0,-178.830291748047,0.0,457.070007324219,0.0,545.102355957031,0.0,0.0721687823534012,47.7755928039551,0.0,0.705696821212769,0.0,0.0,140.0,0.594636619091034,-0.884937584400177,0.0,2.39115405082703,-0.0991270318627357,0.0,0.0,1.0,12.778862953186,0.0,0.0,0.0,0.0,0.0,0.419317692518234,0.0,0.0,434.693908691406,0.0,5.21360015869141,0.0,5.5064,1.0,376.0,0.0,2.0,55.6111755371094,0.0,69.7359237670898,0.0,13.4320983886719,5.0,2.03683519363403,0.0,2.77777767181396,3.64054441452026,0.0,0.0,0.0,13.4320987654321,0.87111109495163,0.549839675426483,0.0,2.77777777777778,0.0,4.02630805969238,0.0,14.2217111587524,0.871111111111111,1.71201908588409,0.5,0.0,38.8611373901367,0.0,6.33538293838501,0.0,0.0,7.48723745346069,1.0,70.9892730712891,0.395676881074905,2.0,0.0,9.32194328308105,0.305354416370392,31.6621608734131,2.11599469184875,0.0,9.79202079772949,0.0,82.6533050537109,12.2385129928589,1.0,0.0,6.67425060272217,0.0,173.920974731445,2390.52758789062,18.0,21.0043907165527,4.2209939956665,128.642578125,35.2167282104492,0.0,3153.40771484375,0.0,0.0,1.74458718299866,0.251757442951202,2.21372103691101,5710.5244140625,26.0,0.0,0.0,0.772060513496399,0.0821661129593849,5907.18359375,0.19543331861496,1.78999996185303,0.0,0.0,15.5398683547974,2676.76049804688,0.0,0.0,0.0,1.0,0.0,0.0777510553598404,0.0,0.346211612224579,0.294303208589554,0.0,0.601175129413605,0.0,-0.0114130768924952,0.0,18.0,0.0,0.0,0.0,0.36905363202095,-0.165572255849838,0.0,2.29086518287659,0.400000005960464,-0.179445207118988,27.1816253662109,0.0107792569324374,0.184580013155937,0.0,0.0,3.06905341148376,0.0,0.0,108.0,306.762084960938,0.0,0.0,0.0,0.666666686534882,-384.676971435547,0.0,0.0,0.0,7.0,0.0,0.0,-43.089916229248,15.9030141830444,34.9749450683594,18.0,0.0,0.0,33.7990264892578,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.44173526763916,127.93180847168,2.0,11.9985313415527,0.0,78.604,160.425354003906,0.0,0.0,0.0,1.30853629112244,0.0,0.0,3.93717741966248,4.68567705154419,0.0,0.0,0.610091984272003,4.80915307998657,0.130952432751656,0.0,1.0,76.4124984741211,2.17754030227661,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,233.038146972656,0.0,0.0,6.79562997817993,4.35500001907349,-279.65234375,0.0,-34.1278381347656,0.0,5.16992521286011,0.0,0.0,45.0,0.0,0.0,0.0,13.6712083816528,0.0,0.0,18.0,8.11393165588379,114.0,7.50432395935059,0.0,4.0,0.0,0.0,8.97211360931396,0.260149985551834,0.0,0.0,0.0,0.0,0.0,0.0,9.32112979888916,0.0,0.0,0.0,0.0,0.460998296737671,7.34281063079834,10.2446041107178,0.0,5.83734703063965,17.654426574707,0.662005066871643,403.733989715576,0.0,4.10719728469849,-0.16848136484623,29.7396392822266,0.0,0.0,2.28477692604065,3.0,2.0,1.0,2.38110160827637,0.0,8.0,4.0,1.13215148448944,0.0,-314.542266845703,0.0,370.079986572266,0.0,651.984375,0.0,0.151484087109566,70.7510986328125,0.0,0.789469838142395,0.0,0.0,192.0,0.810432255268097,-0.947386026382446,0.0,2.47151970863342,-0.115615822374821,0.0,0.0,4.0,9.9192419052124,0.0,0.0,0.0,0.0,0.0,0.354052275419235,0.0,0.0,542.175415039062,0.0,4.24259996414185,0.0,5.6828,0.0,459.0,0.0,0.0,62.1449508666992,0.0,74.5756912231445,0.0,13.0050001144409,6.0,4.31177043914795,0.0,3.17896270751953,2.80291223526001,0.0,0.0,0.0,13.005,0.998959422111511,0.291666656732559,0.0,3.17896274653031,0.0,2.54480147361755,0.0,14.5876550674438,0.998959417273673,0.863365292549133,7.24288654327393,0.0,39.0407562255859,0.0,9.23172378540039,0.00208381307311356,0.0,8.35483455657959,2.0,79.7020263671875,0.433319211006165,0.0,0.0,9.29447555541992,0.290765374898911,35.613899230957,1.97593402862549,0.0,9.79196166992188,0.0,79.8440246582031,9.36445236206055,0.0,0.0,7.46047782897949,0.0,159.398941040039,2474.07348632812,20.0,16.4300899505615,5.9508228302002,124.881561279297,27.4662532806396,0.0,3269.501953125,0.0,0.0,1.54405128955841,0.227212384343147,4.23353624343872,5767.56982421875,24.0,0.0,0.0,2.29388308525085,0.111516676843166,5729.45654296875,0.191200703382492,1.67999994754791,0.0,0.0,14.5811643600464,3299.20776367188,0.0,0.0,0.0,0.997916162014008,0.0,0.161900758743286,0.0,0.342368513345718,0.210530176758766,0.0,0.829890787601471,0.0,-0.0140093760564923,0.0,20.0,0.0,0.0,0.0,0.252642154693604,-0.11138341575861,0.0,2.45943522453308,0.333333343267441,-0.0686454325914383,17.9996547698975,0.014607104472816,-0.0426623672246933,0.0,0.0,3.27564477920532,0.0,0.0,114.0,428.924926757812,0.0,0.0,0.0,0.5,-514.721984863281,0.0,0.0,0.0,8.0,0.0,0.0,-62.8149490356445,15.8327598571777,34.9759330749512,20.0,3.14734530448914,0.0,31.3706016540527,0.216468155384064,0.0,1.0,0.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,7.26024341583252,114.382637023926,2.0,11.9985313415527,0.0,81.216,137.262390136719,0.0,0.0,0.0,1.24836981296539,0.0,0.0,2.99182367324829,7.93615007400513,0.0,0.0,0.324377715587616,2.90385413169861,0.13970097899437,0.0,0.0,78.1775970458984,1.03492033481598,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,45.8228187561035,0.0,1.0,9.30720996856689,2.02699995040894,-31.6710109710693,0.0,-3.32952499389648,0.0,4.70043992996216,0.0,0.0,19.0,0.0,0.0,0.0,8.67336177825928,2.0,0.0,13.0,6.44948959350586,72.0,4.19257974624634,0.0,0.0,0.0,0.0,5.65248489379883,0.127198740839958,0.0,0.0,0.0,0.0,0.0,0.0,5.09118461608887,0.0,0.0,0.0,0.0,0.553496599197388,4.57416725158691,0.705341815948486,0.0,3.82056403160095,1.06618571281433,0.702464640140533,158.138996124268,12.8900003433228,2.41376352310181,-0.257607638835907,1.20681965351105,0.0,0.0,1.75953793525696,0.0,10.0,0.0,0.0,1.0,0.0,0.0,11.250828742981,0.0,123.607727050781,0.0,420.010009765625,0.0,256.268188476562,0.0,0.03125,24.737491607666,0.0,0.333313256502151,0.0,15.0,144.0,0.127724334597588,-0.230373606085777,0.0,0.159722223877907,-0.0242188256233931,0.0,0.0,0.0,10.4988632202148,0.0,0.0,0.0,0.0,0.0,0.0844806358218193,0.0,0.0,359.527709960938,0.0,1.10160005092621,0.0,3.3211,0.0,219.0,0.0,0.0,91.6539154052734,0.0,63.3477401733398,0.0,8.31999969482422,6.0,5.84260606765747,0.0,3.2925169467926,0.605498850345612,8.0,0.0,0.0,8.32,1.33333337306976,0.0,0.0,3.29251700680272,0.0,0.191638320684433,0.0,7.11880207061768,1.33333333333333,0.0,4.24264049530029,0.0,28.2211360931396,0.0,0.0,0.0303437951952219,1.0,4.404700756073,0.0,13.3599882125854,0.535627067089081,0.0,1.0,3.21616744995117,0.259394556283951,15.3323707580566,2.41423940658569,0.0,2.41363930702209,0.0,21.6647415161133,1.78323984146118,0.0,0.0,1.79905605316162,0.0,19.6647415161133,878.610046386719,15.0,3.26907587051392,1.23806965351105,13.3323707580566,4.51325750350952,0.0,1051.55212402344,0.0,0.0,0.00634643761441112,0.000681884062942117,0.638793885707855,1504.48901367188,22.0,0.0,0.0,0.383959472179413,0.304942667484283,1288.29895019531,0.193317487835884,2.67000007629395,0.0,0.0,16.684986114502,814.577087402344,1.0,0.0,0.0,0.969656229019165,13.0,0.0785674229264259,0.0,0.0349450334906578,0.666686713695526,15.79,0.388888895511627,0.0,-0.0155909238383174,0.0,15.0,0.0,0.0,0.0,0.460788816213608,-0.00349104357883334,0.0,0.606913268566132,0.333333343267441,0.00125647673849016,1.21352255344391,0.0424988716840744,0.000321125175105408,0.0,0.0,6.88662338256836,0.0,0.0,72.0,123.585411071777,0.0,0.0,0.0,0.5,-85.4175872802734,0.0,0.0,0.0,0.0,0.0,9.71420001983643,-8.97982120513916,9.76390075683594,14.003080368042,15.0,13.1604700088501,0.0,26.0977115631104,4.14400482177734,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,6.99253129959106,247.193145751953,13.0,11.8500003814697,0.0,55.8047,170.850601196289,0.0,1.0,0.0,1.17360424995422,0.0,0.0,0.288675129413605,15.7576704025269,0.0,0.0,0.0,0.0625,0.372646331787109,0.0,0.0,61.4267997741699,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.0,81.3412933349609,0.0,0.0,10.1839151382446,3.03699994087219,-76.7364501953125,0.0,-8.90786933898926,0.0,4.90689039230347,0.0,0.0,19.0,0.0,0.0,0.0,10.6733617782593,2.0,0.0,15.0,7.25402021408081,74.0,6.7725133895874,0.0,0.0,0.0,2.0,6.39532566070557,0.0903838500380516,0.0,0.0,1.0,0.0,0.0,0.0,4.98549175262451,0.0,0.0,0.0,0.0,0.572989583015442,3.82962346076965,0.725418746471405,0.0,3.25173473358154,0.890861690044403,0.650692820549011,207.594994544983,20.2299995422363,1.65715873241425,-0.360145390033722,1.0321387052536,0.0,0.0,0.965872406959534,0.0,10.0,1.0,0.0,0.0,1.0,1.0,50.0405235290527,0.0,64.1117630004883,0.0,519.02001953125,0.0,411.946685791016,0.0,0.0,40.19580078125,0.0,0.426589637994766,0.0,12.0,202.0,0.0561312772333622,-0.402439802885056,0.0,0.0777263268828392,-0.0467168018221855,0.0,4.0,0.0,12.4452772140503,0.0,0.0,0.0,0.0,0.0,0.359912604093552,0.0,0.0,386.626495361328,0.0,2.6774001121521,0.0,3.6364,0.0,378.0,0.0,0.0,109.336784362793,0.0,103.147079467773,0.0,11.484375,8.0,8.64430999755859,0.0,5.36507940292358,0.89516818523407,8.0,0.0,1.0,11.484375,3.22560000419617,0.0,1.0,5.36507936507936,0.0,0.117851130664349,0.0,8.90701580047607,3.2256,0.0,2.62074136734009,0.0,33.1967239379883,0.0,0.0,0.114596530795097,1.0,5.14637756347656,0.0,23.4872226715088,0.46923953294754,0.0,1.0,3.87184524536133,0.239533975720406,18.2838287353516,2.4393937587738,0.125,2.51403856277466,0.0,25.5676593780518,1.7542849779129,0.0,0.0,1.70614719390869,0.0,23.8997497558594,944.14599609375,16.0,2.36615443229675,1.16762638092041,18.5676593780518,3.46964645385742,0.0,1062.22778320312,0.0,2.0,0.937793076038361,0.0920857191085815,0.562440574169159,1370.27905273438,26.0,0.0,0.0,0.275334179401398,0.251285225152969,1231.93395996094,0.230868622660637,2.67000007629395,0.0,0.0,25.2752380371094,899.49658203125,0.0,0.0,0.0,0.885403454303741,12.0,0.0,0.0,0.0822494700551033,0.573410332202911,20.23,0.170103460550308,0.0,-0.0272793807089329,0.0,16.0,0.0,0.0,0.0,0.540948808193207,0.00399232190102339,0.0,0.256364077329636,0.5,-0.00656332075595856,7.16847085952759,0.0453345775604248,-0.0393070951104164,0.0,0.0,6.80672836303711,0.0,0.0,74.0,186.277618408203,0.0,0.0,0.0,1.0,-175.732192993164,0.0,0.0,0.0,1.0,0.0,11.5276460647583,-20.3996849060059,9.80322933197021,34.9688529968262,16.0,13.483832359314,0.0,51.0305404663086,7.4566388130188,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.42532920837402,250.389389038086,7.0,11.8500003814697,0.0,62.3648,236.214492797852,0.0,1.0,1.0,1.40214169025421,0.0,0.0,0.473445147275925,19.7961139678955,0.0,0.0,0.0,0.0263523142784834,0.381714940071106,0.0,0.0,70.3940963745117,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,28.0468502044678,0.0,0.0,8.25429439544678,0.955999970436096,-24.1556987762451,2.0,-4.46181583404541,0.0,4.32192802429199,1.0,0.0,12.0,0.0,0.0,0.0,7.56047773361206,1.0,0.16666667163372,10.0,4.73638200759888,46.0,4.94607639312744,0.0,0.0,2.0800838470459,1.0,4.06383609771729,0.0929321274161339,0.0,0.0,0.0,0.0,2.24957680702209,2.0,3.13352584838867,0.0,0.0,0.0,0.0,0.517320811748505,2.33458280563354,0.464345902204514,0.0,1.39430165290833,0.529958724975586,0.765669405460358,126.093997001648,35.25,0.830066502094269,-0.347108125686646,0.466113746166229,0.0,0.0,0.144337564706802,0.0,5.0,0.0,0.0,0.0,0.0,0.0,33.3917846679688,0.0,198.505798339844,0.0,351.019989013672,0.0,306.652648925781,,0.0,28.8688640594482,0.0,0.221239015460014,0.0,6.0,84.0,0.0240562614053488,-0.190544858574867,0.0,0.0477660782635212,-0.0351956710219383,0.0,3.0,0.0,13.2812767028809,0.0,0.0,,0.0,0.0,0.212483614683151,0.0,0.0,322.658386230469,0.0,0.154499992728233,0.0,1.5858,0.0,116.0,0.0,1.0,98.7248764038086,0.0,85.0280227661133,0.0,8.10000038146973,6.0,5.81694793701172,0.0,3.40828394889832,0.6910440325737,3.0,0.0,2.0,8.1,1.99111115932465,0.0,2.0,3.40828402366864,0.0,0.117851130664349,0.0,6.21764945983887,1.99111111111111,0.0,1.65096366405487,,23.316722869873,0.0,0.0,0.0937839299440384,1.0,3.1390814781189,0.0,11.1344566345215,0.424137830734253,0.0,0.0,2.24540448188782,0.288068681955338,10.8303689956665,2.37780356407166,0.1,1.3852037191391,0.0,13.9965543746948,1.40924251079559,0.0,0.0,0.853774070739746,0.0,13.5500202178955,493.043334960938,10.0,1.94750583171844,0.443124085664749,7.83064794540405,2.06838130950928,0.0,535.8583984375,0.0,1.0,0.162606492638588,0.0196996238082647,0.219724088907242,677.41455078125,21.0,0.0,0.0,0.0253119710832834,0.26917377114296,567.162963867188,0.144185394048691,2.11999988555908,,0.0,14.9022560119629,275.319580078125,1.0,0.0,0.0,0.906216084957123,6.0,0.0,0.0,0.1712396889925,0.778760969638824,35.25,0.0680413842201233,0.0,-0.0904800891876221,0.0,10.0,0.0,0.0,1.0,0.670717597007751,-0.0292728636413813,0.0,0.184195280075073,0.5,0.0512384288012981,0.023870250210166,0.0458852164447308,-0.00884069968014956,0.0,0.0,5.7138843536377,0.0,0.0,46.0,78.7721862792969,0.0,0.0,0.0,1.0,-67.8435287475586,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-12.5314245223999,8.20251178741455,15.9949169158936,10.0,5.85380077362061,0.0,25.3658027648926,2.85794997215271,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.83613586425781,277.277984619141,8.0,11.9934787750244,0.0,42.1434,238.809112548828,0.0,1.0,0.0,1.15394222736359,0.0,0.0,0.308925569057465,16.337438583374,0.0,0.0,0.0,0.0196418557316065,0.402958989143372,0.0,0.0,45.4310989379883,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0,24.3687896728516,0.0,0.0,6.05177164077759,0.550999999046326,-16.0608692169189,7.0,-5.51594638824463,0.0,3.80735492706299,0.0,0.0,5.0,0.0,0.0,0.0,5.69867038726807,0.0,0.25,7.0,3.30806040763855,24.0,19.1566905975342,0.0,0.0,1.80720400810242,2.0,2.30209517478943,0.286272138357162,0.0,0.0,0.0,0.0,0.0,2.0,1.47839784622192,0.0,1.0,0.0,0.0,0.614719212055206,0.696923434734344,0.113807119429111,0.0,0.20412415266037,0.093883216381073,0.889885902404785,92.0569982528687,32.6699981689453,0.0,-0.360252618789673,0.0272165518254042,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,102.183181762695,0.0,185.585754394531,0.0,154.029998779297,0.0,218.989334106445,0.0,0.0,35.6817321777344,0.0,0.220728397369385,1.0,0.0,45.0,0.0,-0.145476654171944,1.0,0.0,-0.0499625168740749,0.0,0.0,0.0,11.6836557388306,0.0,0.0,0.0,0.0,0.0,0.270736336708069,0.0,0.0,230.084320068359,0.0,-0.625699996948242,0.0,0.0803,1.0,50.0,0.0,1.0,86.0329055786133,0.0,56.7021713256836,0.0,7.0,5.0,6.33993339538574,0.0,4.16666650772095,0.288675129413605,0.0,0.0,3.0,7.0,3.83999991416931,0.0,3.0,4.16666666666667,0.0,0.0,0.0,4.45737600326538,3.84,0.0,0.0,0.0,15.3763437271118,0.0,0.0,0.307532876729965,0.0,1.97666394710541,0.0,8.49444484710693,0.467316210269928,0.0,0.0,1.05274713039398,0.230119973421097,7.19063568115234,1.39263355731964,0.333333333333333,0.450156480073929,0.0,7.21820688247681,0.492799282073975,0.0,0.0,0.209353268146515,0.0,6.0517430305481,211.973922729492,6.0,0.40824830532074,0.0272165518254042,3.33209204673767,0.20412415266037,0.0,197.631240844727,0.0,2.0,0.221140444278717,0.0365414395928383,0.0,188.304061889648,15.0,0.0,0.0,0.0,0.300003945827484,136.415893554688,0.316717892885208,1.57000005245209,0.0,0.0,7.46989297866821,73.5817489624023,3.0,0.0,0.0,0.692467153072357,0.0,0.0,0.0,0.243262007832527,0.779271602630615,32.67,0.0,0.0,-0.122406773269176,0.0,6.0,0.0,2.0,0.0,0.513598740100861,-0.0344429612159729,0.0,0.0,0.400000005960464,0.0497656837105751,0.391500502824783,0.0574260540306568,0.000241517438553274,0.0,0.0,4.43799781799316,0.0,0.0,24.0,73.3408737182617,0.0,1.0,0.0,0.666666686534882,-48.3371658325195,0.0,0.0,0.0,0.0,0.0,0.333333343267441,-16.6009197235107,6.81088018417358,16.0059261322021,6.0,0.0,0.0,14.8884239196777,13.7054424285889,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.52507853507996,258.926635742188,5.0,11.988787651062,0.0,27.993,170.65217590332,0.0,0.0,0.0,1.3527717590332,2.0,0.0,0.115470051765442,19.080810546875,0.0,0.0,0.0,0.0,0.428994536399841,0.0,0.0,27.4659996032715,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,15.2932271957397,0.0,0.0,3.30574440956116,0.526000022888184,-6.6589527130127,0.0,-3.20174932479858,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,3.5355339050293,0.0,0.0,5.0,2.5,20.0,22.9279670715332,0.0,0.0,0.0,0.0,1.76776695251465,0.0694901272654533,0.0,0.0,0.0,0.0,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.722472667694092,0.883883476257324,0.0,0.0,0.0,0.0,0.294995725154877,64.0429983139038,9.22999954223633,0.0,-0.402844548225403,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,2.0,26.2290344238281,0.0,198.528121948242,0.0,149.009994506836,0.0,130.782531738281,0.0,0.102062076330185,21.5120601654053,0.0,0.169517010450363,0.0,0.0,20.0,0.0,-0.0738108232617378,0.0,0.0,-0.0354896299540997,0.0,0.0,0.0,10.6616563796997,0.0,0.0,0.0,0.0,0.0,0.618470847606659,0.0,0.0,274.131561279297,0.0,-0.706900000572205,0.0,0.7968,0.0,15.0,0.0,2.0,74.9232482910156,0.0,32.6229629516602,0.0,3.20000004768372,2.0,3.25962543487549,0.0,1.44000005722046,0.0,0.0,0.0,1.0,3.2,0.639999985694885,0.0,1.0,1.44,0.0,0.0,0.0,3.23667550086975,0.64,0.0,0.0,0.0,13.1763439178467,0.0,0.0,0.0873251557350159,0.0,2.0773503780365,0.0,5.77446889877319,0.81501841545105,0.0,0.0,1.31947922706604,0.353749662637711,5.66418409347534,1.16940593719482,0.0,0.827350258827209,0.0,5.66418409347534,0.0,0.0,0.0,0.510310351848602,0.0,0.0,150.798736572266,5.0,0.0,0.0,0.0,0.0,0.0,150.494125366211,0.0,0.0,0.483428418636322,0.146238893270493,0.0,150.034713745117,13.0,0.0,0.0,0.0,0.125008568167686,0.0,0.129341155290604,1.78999996185303,0.0,0.0,3.29731059074402,0.0,1.0,0.0,0.0,0.912674844264984,0.0,0.176776692271233,0.0,0.168022021651268,0.830483019351959,9.23,0.0,0.0,-0.0895852074027061,0.0,5.0,0.0,0.0,1.0,0.361607581377029,0.00557419145479798,0.0,0.0,0.0,0.0,0.499707609415054,0.0361311547458172,0.0,0.0,0.0,1.65290999412537,0.0,0.0,20.0,50.9162254333496,0.0,0.0,0.0,0.0,-22.1698627471924,0.0,0.0,0.0,0.0,0.0,4.24264049530029,-10.6596851348877,5.7985143661499,15.9974174499512,5.0,0.0,0.0,7.53748512268066,3.45930123329163,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.99268484115601,249.444351196289,0.0,11.9969358444214,0.0,20.053,108.612663269043,0.0,0.0,0.0,2.15596199035645,0.0,0.0,0.0,10.8523740768433,0.0,0.0,0.0,0.0,0.874144494533539,0.0,0.0,16.86669921875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0,137.966293334961,0.0,0.0,15.2455835342407,2.36999988555908,-216.117095947266,4.0,-17.986795425415,0.0,5.52356195449829,0.0,0.0,37.0,0.0,0.0,0.0,16.2338409423828,0.0,0.0,23.0,11.236382484436,118.0,6.76586246490479,0.0,1.0,2.13182950019836,5.0,9.47519779205322,0.234621196985245,0.0,0.0,0.0,0.0,0.913967549800873,1.0,8.28871440887451,0.0,0.0,0.0,0.0,0.485145688056946,7.2416205406189,1.10123932361603,0.0,5.93089008331299,1.6854362487793,0.703860342502594,288.220993041992,40.6199989318848,3.83419013023376,-0.27872297167778,2.15956854820251,0.0,0.0,2.73833060264587,0.0,12.0,3.0,0.0,1.0,0.0,3.0,95.553108215332,0.0,209.558471679688,0.0,1519.0400390625,0.0,1003.18524169922,0.0,0.0288675129413605,52.3436508178711,0.0,0.336389869451523,2.0,12.0,380.0,0.137000188231468,-0.526937365531921,0.0,0.149133294820786,-0.0438554659485817,0.0,2.0,1.0,26.4201393127441,0.0,0.25,0.0,0.0,0.0,0.395763128995895,0.0,0.0,544.867126464844,0.0,0.229800000786781,0.0,3.9178,2.0,1109.0,0.0,1.0,272.171783447266,0.0,426.343048095703,0.0,17.8111991882324,10.0,15.5351362228394,0.0,8.39273357391357,1.07653844356537,10.0,0.0,4.0,17.8112,3.81944441795349,0.0,4.0,8.39273356401384,0.0,0.433583050966263,0.0,13.1830968856812,3.81944444444444,0.0,4.68954133987427,0.0,50.5798606872559,0.0,0.0,0.149203762412071,0.0,8.01674842834473,2.0,25.268913269043,0.357816338539124,4.0,0.0,5.66599464416504,0.276735723018646,26.6889133453369,4.21899795532227,0.2,4.06157636642456,0.0,37.4329681396484,3.24205446243286,0.0,0.0,2.87698173522949,0.0,41.7613372802734,1599.06652832031,25.0,6.18063640594482,2.0102436542511,42.7606887817383,9.50682735443115,0.0,1895.3642578125,0.0,5.0,1.83251643180847,0.1201998218894,1.13316130638123,2687.67358398438,43.0,0.0,0.0,0.694051146507263,0.202298328280449,2815.28833007812,0.149024114012718,3.10999989509583,0.0,0.0,63.3694267272949,2709.72338867188,4.0,0.0,0.0,0.850796222686768,12.0,0.0641500279307365,0.0,0.333959251642227,0.663610100746155,40.62,0.451859205961227,0.0,-0.116292379796505,0.0,25.0,0.0,0.0,0.0,1.03951096534729,-0.0413804799318314,0.0,0.63146436214447,0.400000005960464,-0.0513858273625374,0.0528080388903618,0.0378778204321861,0.0550832636654377,0.0,0.0,9.19406986236572,0.0,0.0,118.0,215.430892944336,0.0,2.0,0.0,0.666666686534882,-337.461364746094,0.0,0.0,0.0,0.0,0.0,17.9505424499512,-28.0859260559082,11.2287511825562,15.9959259033203,25.0,18.2539119720459,0.0,149.697875976562,0.112478584051132,0.0,1.0,1.0,0.0,0.0,0.0,0.0,12.0,0.0,5.30177450180054,424.989349365234,18.0,11.8500003814697,0.0,84.4714,665.723876953125,0.0,0.0,0.0,1.23872518539429,4.0,0.0,0.456542521715164,24.2577228546143,0.0,0.0,0.0,0.10667135566473,0.177294686436653,0.0,0.0,95.2453002929688,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,280.008117675781,0.0,0.0,21.4691276550293,-0.305999994277954,-693.649047851562,3.0,-46.9970474243164,0.0,5.85798120498657,0.0,0.0,50.0,0.0,0.0,0.0,21.5601139068604,4.0,0.25,29.0,13.3750476837158,158.0,3.62420320510864,0.0,0.0,2.67619299888611,4.0,14.2640657424927,0.299098193645477,1.0,2.0,0.0,0.0,3.74841165542603,2.0,10.2818078994751,0.0,0.0,0.0,0.0,0.517994403839111,8.28354358673096,2.41072583198547,0.0,6.58676433563232,2.79015517234802,0.766165435314178,420.338994026184,166.960006713867,5.09797668457031,-0.285488307476044,3.30403399467468,0.0,0.0,3.55273675918579,0.0,12.0,0.0,0.0,0.0,0.0,0.0,182.144088745117,0.0,2.2192325592041,2.0,1397.10998535156,0.0,1856.5791015625,0.0,0.0,101.45140838623,0.0,0.498519420623779,0.0,12.0,585.0,0.0661547183990479,-1.23495543003082,1.0,0.158829405903816,-0.0836723670363426,0.0,6.0,0.0,32.0613136291504,0.0,4.17361879348755,0.0,0.0,0.0,0.356749832630157,0.0,0.0,567.308654785156,0.0,0.563000023365021,0.0,3.6541,0.0,2164.0,0.0,2.0,281.671325683594,0.0,697.769226074219,0.0,23.6586894989014,12.0,29.0359897613525,0.0,8.859375,4.316565990448,6.0,0.0,7.0,23.6586888657648,5.43751811981201,0.577350258827209,9.0,8.859375,0.0,1.17462301254272,0.0,16.1585540771484,5.43751795461074,0.262188702821732,10.6923065185547,0.0,55.9626884460449,0.0,0.0,0.24303612112999,1.0,9.76341724395752,3.0,47.3967666625977,0.393119364976883,0.0,3.0,8.00751972198486,0.326706558465958,50.7024192810059,7.01410436630249,0.129032258064516,5.21145153045654,0.0,62.9798011779785,6.76257133483887,0.0,0.0,3.4562087059021,0.0,66.1001434326172,2413.10473632812,31.0,9.71960639953613,2.37260508537292,63.9806175231934,13.3368320465088,0.0,2863.34814453125,0.0,4.0,0.890061438083649,0.0414577387273312,1.50258469581604,4242.75634765625,45.0,0.0,0.0,0.851229310035706,0.223876774311066,4421.0595703125,0.120577126741409,2.23000001907349,0.0,0.0,113.462684631348,3953.25854492188,9.0,0.0,0.0,0.756963908672333,12.0,0.0,0.0,0.606836438179016,0.501480579376221,172.62,0.181443691253662,0.0,-0.224177345633507,0.0,31.0,0.0,1.0,0.0,1.24229085445404,-0.0077856439165771,0.0,0.469878643751144,0.5,-0.146365493535995,0.316969007253647,0.0516949519515038,0.0883002504706383,0.0,4.0,13.5649604797363,0.0,0.0,158.0,373.616760253906,0.0,5.0,0.0,1.0,-925.540771484375,0.0,0.0,1.0,0.0,0.0,4.83511972427368,-62.7084884643555,12.1747999191284,31.9730739593506,31.0,18.0072765350342,0.0,219.617645263672,0.0969738811254501,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.09752416610718,375.835998535156,27.0,11.8500003814697,0.0,103.2505,931.038330078125,0.0,3.0,2.0,1.26786363124847,0.0,0.0,1.50568604469299,38.7429237365723,0.0,0.0,0.0646305605769157,0.262235879898071,0.11506275087595,0.0,0.0,113.425003051758,0.0201003775000572,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0,35.4611740112305,0.0,0.0,9.5874195098877,-1.98099994659424,-55.3161582946777,5.0,-8.94419384002686,0.0,4.70043992996216,1.0,0.0,14.0,0.0,0.0,0.0,9.84493541717529,0.0,0.5,13.0,6.10906076431274,60.0,2.43093061447144,0.0,0.0,0.333333343267441,3.0,5.57005214691162,0.29493373632431,2.62074136734009,0.0,0.0,0.0,1.21644043922424,2.0,3.68898367881775,0.0,1.59054148197174,0.0,0.0,0.559027254581451,2.84900808334351,0.543313920497894,0.0,1.74382984638214,0.594139099121094,0.967833578586578,172.106997489929,17.0699996948242,1.07013893127441,-0.355769038200378,0.425063639879227,0.0,0.0,0.634585499763489,0.0,0.0,1.0,0.0,1.0,0.0,1.0,70.2957534790039,0.0,259.663299560547,0.0,573.070007324219,0.0,664.686340332031,0.0,0.0589255653321743,43.5669708251953,0.0,0.195306822657585,1.0,0.0,143.0,0.0558150969445705,-0.304660618305206,2.0,0.0539997443556786,-0.0492612607777119,0.0,0.0,2.0,18.9028987884521,0.0,0.0,0.0,0.0,0.0,0.453500300645828,0.0,0.0,355.810424804688,0.0,-1.93599998950958,0.0,0.0689000000000001,1.0,262.0,0.0,1.0,146.105316162109,0.0,227.91081237793,1.01626551151276,11.0769233703613,7.0,9.61996173858643,0.16666667163372,5.02422142028809,1.04433107376099,0.0,0.0,6.0,11.0769230769231,3.32409977912903,0.0,6.0,5.0242214532872,0.0,0.20412415266037,0.0,7.68904685974121,3.32409972299169,0.0,2.38110160827637,0.0,27.2971019744873,0.0,0.0,0.164972379803658,2.0,3.95189094543457,1.0,15.9343976974487,0.36996927857399,0.0,1.0,2.96202850341797,0.255301415920258,15.3815498352051,2.44768190383911,0.230769230769231,1.61036562919617,0.0,20.2950038909912,1.72744655609131,0.0,0.0,1.02552545070648,0.0,17.2950038909912,606.211242675781,13.0,2.33629703521729,0.456179112195969,16.5437164306641,2.44317555427551,0.0,666.310424804688,0.0,3.0,1.05901026725769,0.110458329319954,0.225328728556633,847.530395507812,27.0,0.0,0.0,0.0981440246105194,0.225680187344551,654.327941894531,0.139759227633476,1.35000002384186,0.0,0.0,23.9153594970703,554.610595703125,7.0,0.0,0.0,0.835027635097504,0.0,0.117851130664349,0.0,0.41605669260025,0.804693162441254,99.73,0.151374712586403,0.0,-0.17573007941246,0.0,13.0,0.0,0.0,0.0,1.25524711608887,-0.0160318668931723,0.0,0.243120849132538,0.428571432828903,-0.118189662694931,3.74809598922729,0.0529831349849701,0.0720535889267921,0.0,0.0,6.08072710037231,0.0,0.0,60.0,83.2214431762695,0.0,1.0,0.0,0.75,-129.817779541016,0.0,0.0,2.0,0.0,0.0,0.0,-20.9905281066895,8.86913108825684,16.0059280395508,13.0,1.31037068367004,0.0,49.2647552490234,0.527428686618805,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,4.4594988822937,342.884735107422,3.0,11.988697052002,0.0,45.3086,534.868591308594,0.0,3.0,0.0,1.38249683380127,0.0,0.0,0.425910323858261,22.5764408111572,0.0,0.0,0.0,0.0382757559418678,0.186314940452576,0.0,0.0,43.4147987365723,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.0,49.8866996765137,0.0,0.0,10.1118879318237,0.680000007152557,-53.6901969909668,4.0,-8.73533725738525,0.0,4.58496236801147,0.0,0.0,15.0,0.0,0.0,0.0,8.97469139099121,1.0,0.125,12.0,5.77438688278198,54.0,9.91032886505127,0.0,0.0,2.75072979927063,3.0,4.57458591461182,0.0976644158363342,0.0,0.0,0.0,0.0,1.66881787776947,1.0,3.91745018959045,0.0,0.0,0.0,0.0,0.54765123128891,2.49884915351868,0.495079547166824,0.0,1.73876953125,0.491834759712219,0.765122532844543,152.107995986938,29.4599990844727,1.1175240278244,-0.383834153413773,0.402675300836563,0.0,0.0,0.706875443458557,0.0,6.0,0.0,0.0,0.0,0.0,1.0,66.894889831543,0.0,158.076858520508,0.0,444.019989013672,0.0,435.497619628906,0.0,0.0,41.0944786071777,0.0,0.304672807455063,0.0,6.0,138.0,0.0277777779847383,-0.327901899814606,0.0,0.027377737686038,-0.0533492863178253,0.0,2.0,1.0,15.0344839096069,0.0,0.0,0.0,0.0,0.0,0.309024155139923,0.16666667163372,0.0,337.751373291016,0.0,0.906000018119812,0.0,1.9146,1.0,210.0,0.0,0.0,113.851905822754,0.0,122.532295227051,0.0,10.0833330154419,8.0,7.89338970184326,0.0,4.88888883590698,0.606493055820465,4.0,0.0,2.0,10.0833333333333,2.77777767181396,0.0,2.0,4.88888888888889,0.0,0.117851130664349,0.0,7.02667045593262,2.77777777777778,0.0,1.31037068367004,0.0,27.2055168151855,0.0,0.0,0.165316954255104,1.0,3.7221953868866,0.0,13.5489377975464,0.439798980951309,0.0,1.0,2.45369935035706,0.145740032196045,12.9962759017944,1.4737069606781,0.25,1.68058359622955,0.0,16.3283672332764,1.58205497264862,1.0,0.0,0.937170565128326,0.0,16.6604595184326,604.873107910156,12.0,1.86607563495636,0.545987129211426,10.9962759017944,1.84254634380341,0.0,657.978942871094,0.0,3.0,0.948681831359863,0.0938184633851051,0.269775480031967,815.31298828125,24.0,0.0,0.0,0.13450999557972,0.320331126451492,741.266174316406,0.196094557642937,2.33999991416931,0.0,0.0,20.0250358581543,459.317840576172,1.0,0.0,1.0,0.834683060646057,6.0,0.0,0.0,0.235021412372589,0.69532722234726,29.46,0.0833333358168602,0.0,-0.123096518218517,0.0,12.0,0.0,1.0,1.0,0.748340904712677,-0.00251537631265819,0.0,0.107038088142872,0.5,0.0191010106354952,0.820836007595062,0.0482072606682777,0.00477552087977529,0.0,0.0,7.68949937820435,0.0,0.0,54.0,123.284713745117,0.0,0.0,0.0,1.0,-132.684280395508,0.0,0.0,0.0,0.0,0.0,4.25141477584839,-21.587589263916,8.90103912353516,15.9982604980469,12.0,8.42163562774658,0.0,40.8874549865723,4.19919681549072,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.72988843917847,281.361572265625,7.0,11.9962491989136,0.0,48.1508,302.813354492188,0.0,1.0,1.0,1.29647433757782,3.0,0.0,0.238802030682564,19.5068893432617,0.0,0.0,0.0,0.0248451996594667,0.356545984745026,0.0,0.0,52.488899230957,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,61.2220726013184,0.0,0.0,14.2798109054565,1.24899995326996,-84.8084106445312,6.0,-10.612606048584,0.0,5.0,0.0,,19.0,0.0,,0.0,11.9662551879883,2.0,0.481411129236221,16.0,7.63022899627686,72.0,8.98528575897217,0.0,0.0,2.71033310890198,6.0,6.52986717224121,0.231248423457146,0.784136950969696,0.0,0.0,0.0,3.01495409011841,3.0,4.50526475906372,,0.0,0.0,0.0,0.573435842990875,3.4747622013092,0.599646627902985,0.0,2.44781398773193,0.650233328342438,0.871346116065979,202.151995658875,53.1599998474121,1.56547617912292,-0.275052219629288,0.666209399700165,0.0,0.0,0.949337959289551,0.0,4.0,1.0,0.0,0.0,0.0,1.0,70.8211364746094,0.0,264.469451904297,0.0,985.039978027344,0.0,701.366455078125,,0.0,42.5586929321289,0.0,0.238825067877769,0.0,6.0,258.0,0.0277777779847383,-0.330834537744522,0.0,0.0335307456552982,-0.0413993895053864,0.0,2.0,1.0,22.3889331817627,,0.0,,0.0,0.0,0.346943765878677,0.0,0.0,435.485992431641,0.0,-0.297300010919571,0.0,1.0488,1.0,511.0,0.0,3.0,195.124847412109,0.0,270.298400878906,0.0,14.0625,11.0,10.9351634979248,0.0,7.34999990463257,1.01474142074585,4.0,0.0,4.0,14.0625,5.26446294784546,0.0,4.0,7.35,,0.117851130664349,0.0,10.0021066665649,5.26446280991736,0.0,2.18224716186523,,37.8910675048828,0.0,0.0,0.139877811074257,3.0,5.42597389221191,1.0,17.8544330596924,0.473351210355759,0.0,3.0,3.92863917350769,0.113470673561096,17.3568210601807,1.62033987045288,0.375,2.10518312454224,0.0,21.8826694488525,1.65835106372833,0.0,,1.30994391441345,0.0,20.8272018432617,874.340515136719,16.0,2.33684420585632,0.852125883102417,19.3254795074463,2.66977548599243,0.0,946.996643066406,,6.0,1.25466728210449,0.0878630131483078,0.436431765556335,1167.48107910156,35.0,0.0,,0.211846768856049,0.348999738693237,1087.93786621094,0.16689071059227,2.33999991416931,,0.0,34.8218803405762,894.109619140625,4.0,0.0,0.0,0.860122203826904,6.0,0.0,,0.240192621946335,0.761174917221069,53.16,0.0833333358168602,0.0,-0.121795050799847,,16.0,0.0,0.0,0.0,1.05442428588867,0.00243305042386055,0.0,0.107038088142872,0.454545468091965,0.006625821813941,0.0883872881531715,0.0426576733589172,-0.000146942562423646,0.0,0.0,11.4048042297363,0.0,,72.0,120.918838500977,0.0,1.0,0.0,0.833333313465118,-167.503890991211,0.0,0.0,3.0,0.0,0.0,4.88359355926514,-20.9608058929443,9.11466121673584,15.9949188232422,16.0,8.42557334899902,0.0,72.2875137329102,0.0892242938280106,0.0,1.0,0.0,0.0,0.0,0.0,,6.0,0.0,4.97613048553467,385.388305664062,9.0,11.8900003433228,0.0,64.9436,533.862548828125,0.0,3.0,0.0,1.39373087882996,0.0,0.0,0.540890634059906,21.5978851318359,,,0.0,0.0170103460550308,0.198432177305222,0.0,0.0,68.1613006591797,0.0,,0.0,10.0,,,0.0,0.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,84.4142150878906,0.0,0.0,20.0398807525635,3.28099989891052,-182.087829589844,12.0,-19.9356021881104,1.78301441669464,5.58496236801147,0.0,0.0,29.0,0.0,0.0,0.0,17.0373229980469,2.0,0.0625,24.0,11.846866607666,110.0,1.75804543495178,0.0,0.0,3.93795084953308,13.0,9.20195770263672,0.15946426987648,0.0,0.0,0.0,0.0,1.04504311084747,2.0,7.28209543228149,0.0,0.0,0.0,0.0,0.48851203918457,5.86873388290405,0.736499011516571,0.0,4.37867212295532,1.02304577827454,0.830688774585724,308.203991889954,46.1500015258789,3.17443227767944,-0.378762751817703,1.18211340904236,0.0,0.0,2.29109382629395,0.0,4.0,11.0,0.0,1.0,0.0,4.0,81.1078033447266,0.0,426.870239257812,0.0,2473.05004882812,0.0,1459.15417480469,0.0,0.0294627826660872,55.4680824279785,0.0,0.18447770178318,0.0,6.0,644.0,0.0548540242016315,-0.397932350635529,0.0,0.0733043998479843,-0.0435670018196106,0.0,4.0,0.0,42.3762092590332,0.0,0.0,0.0,0.0,0.0,0.438211113214493,0.0,0.0,595.342407226562,0.0,-1.27579998970032,0.0,3.7177,0.0,1767.0,0.0,8.0,373.170684814453,0.0,804.957336425781,0.0,20.3136005401611,16.0,17.5857944488525,0.0,12.3688888549805,0.666666686534882,2.0,0.0,5.0,20.3136,7.42439746856689,0.0,5.0,12.3688888888889,0.0,0.16666667163372,0.0,14.9741163253784,7.42439737034332,0.0,3.30192732810974,0.0,57.4537887573242,0.0,0.0,0.119902104139328,0.0,8.99367046356201,0.0,27.8723449707031,0.517014861106873,3.0,0.0,5.85506391525269,0.222013667225838,28.3209190368652,4.44912719726562,0.52,3.85796165466309,0.0,34.0953903198242,1.79911375045776,0.0,0.0,2.53094530105591,0.0,32.8735809326172,1229.59497070312,25.0,2.95090103149414,1.64000129699707,30.9851036071777,3.88759779930115,1.0,1352.02099609375,0.0,13.0,1.34846448898315,0.0672890469431877,0.97466778755188,1695.08544921875,54.0,0.0,0.0,0.5744309425354,0.283022969961166,1634.99267578125,0.07382932305336,3.0,0.0,0.0,88.5704650878906,1428.64172363281,3.0,0.0,0.0,0.88009786605835,6.0,0.117851130664349,0.0,0.837394177913666,0.815522313117981,46.15,0.222222223877907,0.0,-0.519023835659027,0.0,25.0,0.0,0.0,5.0,1.75914323329926,-0.0902837142348289,0.0,0.312285453081131,0.5,0.398305952548981,1.62766563892365,0.0384317636489868,-0.283496201038361,0.0,0.0,14.2422885894775,0.0,0.0,110.0,124.789985656738,0.0,0.0,0.0,1.0,-269.181427001953,0.0,0.0,0.0,0.0,0.0,14.9108333587646,-29.4709091186523,9.76204872131348,15.9989385604858,25.0,11.9529457092285,0.0,194.05680847168,0.443470031023026,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.0154275894165,551.660217285156,8.0,11.8900003433228,0.0,92.762,1189.97277832031,0.0,0.0,0.0,1.44373798370361,4.0,0.0,0.321975260972977,25.9971752166748,0.0,0.0,0.0,0.0555555559694767,0.175373822450638,0.0,0.0,93.1712036132812,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.0,76.3037567138672,0.0,0.0,15.0383167266846,7.35599994659424,-149.65544128418,26.0,-14.6181001663208,0.142857149243355,5.70043992996216,0.0,0.0,29.0,0.0,0.0,0.0,19.6231098175049,0.0,0.500584125518799,26.0,12.5656108856201,106.0,0.599798440933228,0.0,2.0,8.03979301452637,19.0,9.48250579833984,0.262632638216019,0.0,0.0,0.0,0.0,2.24943399429321,4.0,6.8658275604248,0.0,0.0,0.0,0.0,0.419134527444839,4.40548419952393,1.03025674819946,0.0,3.22417974472046,1.02661406993866,0.894692957401276,328.237991333008,52.5999984741211,2.0799458026886,-0.316324681043625,0.912182211875916,0.0,0.0,1.09640455245972,0.0,0.0,14.0,0.0,0.0,0.0,12.0,81.7543106079102,0.0,435.748901367188,0.0,3839.0400390625,0.0,1304.61315917969,0.0,0.0,40.8517456054688,0.0,0.172454908490181,0.0,0.0,720.0,0.0,-0.338237792253494,0.0,0.0,-0.0330385193228722,0.0,0.0,2.0,51.6626930236816,0.0,0.142857149243355,0.0,0.0,0.0,0.366188198328018,1.06904494762421,0.0,583.419555664062,0.0,-2.28920006752014,0.0,6.06600000000001,2.0,2351.0,0.0,6.0,366.152557373047,0.0,718.139221191406,0.0,26.0,19.0,12.5554132461548,0.0,18.3673477172852,0.985598564147949,0.0,0.0,4.0,26.0,15.7526750564575,0.0,4.0,18.3673469387755,0.0,0.0,0.0,17.6871891021729,15.7526753864447,0.0,1.06664621829987,0.0,69.9333038330078,0.0,0.0,0.122906677424908,0.0,10.8788709640503,2.0,29.0978755950928,0.504337310791016,14.0,0.0,7.40613651275635,0.326952368021011,26.9925518035889,4.91681337356567,0.76,5.05840015411377,0.0,31.5414905548096,1.80209517478943,0.0,0.0,2.90082335472107,0.0,32.3209190368652,1303.87524414062,25.0,1.96531772613525,1.89997231960297,31.3209190368652,2.02986979484558,2.0,1337.68701171875,0.0,19.0,2.53966236114502,0.168879434466362,1.04085147380829,1472.62731933594,68.0,0.0,0.0,0.427991777658463,0.128126159310341,1475.82543945312,0.13330814242363,3.44000005722046,0.0,0.0,69.0208587646484,1392.97229003906,4.0,0.0,0.0,0.877093315124512,0.0,0.0,0.0,0.536209285259247,0.82754510641098,52.6,0.0,0.0,-0.334569275379181,0.0,25.0,0.0,0.0,2.0,1.62307369709015,0.124197535216808,0.0,0.0,0.473684221506119,-0.0349373295903206,5.24043655395508,0.0283766184002161,0.0354279801249504,0.0,0.0,7.58184146881104,0.0,0.0,106.0,114.712501525879,0.0,2.0,0.0,0.899999976158142,-224.986953735352,0.0,0.0,0.0,0.0,0.0,16.182544708252,-21.9763584136963,9.01786708831787,15.9979372024536,25.0,12.4563493728638,0.0,178.733978271484,0.700124323368073,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45367765426636,550.461364746094,3.0,11.8900003433228,0.0,106.998,1079.62622070312,0.0,0.0,0.0,1.28965997695923,7.0,0.0,0.526099443435669,18.8753852844238,0.0,0.0,0.0,0.0,0.160772353410721,0.0,0.0,92.5029983520508,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,67.9008331298828,0.0,0.0,14.8366584777832,1.18599998950958,-72.870735168457,0.0,-9.13386535644531,0.0,5.0,2.0,0.0,24.0,0.0,0.0,0.0,11.7067422866821,4.0,0.142857149243355,16.0,7.57538747787476,82.0,8.48495006561279,0.0,0.0,3.06523776054382,1.0,7.05539989471436,0.109306521713734,0.0,0.0,0.0,0.0,3.78969693183899,2.0,5.94414329528809,0.0,0.0,0.0,0.0,0.612129628658295,4.03467750549316,1.2087961435318,0.0,3.39886808395386,1.19862878322601,0.761363327503204,196.167995452881,52.0400009155273,2.18593811988831,-0.303225100040436,1.42745113372803,0.0,0.0,1.32471287250519,0.0,8.0,0.0,0.0,0.0,0.0,0.0,49.1266555786133,0.0,208.552703857422,0.0,849.02001953125,0.0,522.922546386719,0.0,0.0,40.327449798584,0.0,0.285993725061417,0.0,12.0,230.0,0.0481125228106976,-0.306926608085632,0.0,0.0999465584754944,-0.0384712219238281,0.0,6.0,0.0,16.1713123321533,0.0,0.0,0.0,0.0,0.0,0.396227210760117,0.0,0.0,438.131713867188,0.0,0.915000021457672,0.0,3.1348,0.0,440.0,0.0,2.0,169.519882202148,0.111111111938953,181.927642822266,0.0,12.4567470550537,9.0,10.5160217285156,0.0,5.10416650772095,1.27614235877991,6.0,0.0,2.0,12.4567474048443,2.83111119270325,0.0,2.0,5.10416666666667,0.0,0.416666656732559,0.0,9.61880207061768,2.83111111111111,0.0,5.26933193206787,0.0,37.5086898803711,0.0,0.0,0.100822597742081,2.0,5.30341815948486,0.0,16.7199764251709,0.586961627006531,0.0,0.0,4.14273452758789,0.162701234221458,17.3323707580566,2.41394257545471,0.0588235294117647,2.87293410301208,0.0,24.6647415161133,3.11453151702881,0.0,0.0,1.71052324771881,0.0,24.9971122741699,1078.5830078125,17.0,3.48781371116638,1.18796277046204,16.3323707580566,4.9586329460144,0.0,1235.54272460938,0.0,1.0,0.573168694972992,0.0386319272220135,0.627955734729767,1686.6318359375,32.0,0.0,0.0,0.329027146100998,0.349000126123428,1607.73693847656,0.115643985569477,2.77999997138977,0.0,0.0,36.7795104980469,1106.58752441406,2.0,0.0,0.0,0.899177372455597,12.0,0.0,0.0,0.0316393189132214,0.714006304740906,52.04,0.136082768440247,0.0,-0.0131299579516053,0.0,17.0,0.0,0.0,0.0,0.766266882419586,0.00250134104862809,0.0,0.350732952356339,0.444444447755814,-0.00530712259933352,0.837225019931793,0.0442927740514278,4.7607423766749e-05,0.0,0.0,11.8495473861694,0.0,0.0,82.0,139.352828979492,0.0,0.0,0.0,0.800000011920929,-149.55256652832,0.0,0.0,0.0,0.0,0.0,5.46963167190552,-18.7454242706299,10.0765161514282,14.0040884017944,17.0,15.0080585479736,0.0,68.0111618041992,1.79079723358154,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.93190622329712,347.905548095703,14.0,11.8500003814697,0.0,70.1768,373.369964599609,0.0,2.0,0.0,1.59531855583191,0.0,0.0,0.622008442878723,21.5820255279541,0.0,0.0,0.0,0.124002821743488,0.281612873077393,0.0,0.0,75.1350021362305,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,36.345329284668,0.0,0.0,7.13775205612183,0.955999970436096,-25.7023963928223,7.0,-6.55463838577271,0.0,3.80735492706299,0.0,0.0,5.0,0.0,0.0,0.0,5.69867038726807,0.0,0.200000002980232,7.0,3.30806040763855,24.0,4.36751317977905,0.0,0.0,2.0,3.0,2.30209517478943,0.285360097885132,0.0,0.0,0.0,0.0,0.816496610641479,1.0,1.47839784622192,0.0,0.0,0.0,0.0,0.58952671289444,0.696923434734344,0.0680413842201233,0.0,0.20412415266037,0.0580769516527653,0.741032481193542,92.0529975891113,26.2999992370605,0.0,-0.31257238984108,0.0240562614053488,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,59.5478019714355,0.0,165.459121704102,0.0,154.020004272461,0.0,257.940093994141,0.0,0.0,30.9507808685303,0.0,0.273187577724457,0.0,0.0,45.0,0.0,-0.193190559744835,0.0,0.0,-0.0492675602436066,0.0,0.0,0.0,11.6196556091309,0.0,0.0,0.0,0.0,0.0,0.266643792390823,0.5,0.0,305.200988769531,0.0,0.862399995326996,0.0,0.7355,2.0,50.0,0.0,2.0,96.6963424682617,0.0,68.3809356689453,0.0,7.0,5.0,4.73462104797363,0.0,4.16666650772095,0.288675129413605,0.0,0.0,2.0,7.0,3.83999991416931,0.0,2.0,4.16666666666667,0.0,0.0,0.0,4.30806064605713,3.84,0.0,0.0,0.0,15.7383441925049,0.0,0.0,0.163257017731667,0.0,2.10095357894897,1.0,8.54893779754639,0.513335287570953,0.0,0.0,0.956172466278076,0.121078833937645,6.99627590179443,0.864230692386627,0.5,0.453263133764267,0.0,7.77074480056763,0.492799282073975,1.0,0.0,0.201184466481209,0.0,5.99627590179443,200.170608520508,6.0,0.40824830532074,0.0589255653321743,3.33209204673767,0.20412415266037,0.0,184.141876220703,0.0,3.0,0.210754841566086,0.0295267812907696,0.0,172.791488647461,15.0,0.0,0.0,0.0,0.387045800685883,132.582962036133,0.403482526540756,1.78999996185303,0.0,0.0,6.69952726364136,74.7263870239258,2.0,0.0,0.0,0.836742997169495,0.0,0.0,0.0,0.272876739501953,0.726812422275543,26.3,0.0,0.0,-0.183973640203476,0.0,6.0,0.0,1.0,1.0,0.513981342315674,0.0750105679035187,0.0,0.0,0.400000005960464,-0.0217447988688946,0.743733763694763,0.0355875007808208,-0.00594064220786095,0.0,0.0,6.06276655197144,0.0,0.0,24.0,99.6448287963867,0.0,1.0,0.0,0.666666686534882,-70.4660263061523,0.0,0.0,0.0,0.0,0.0,0.333333343267441,-17.9702816009521,6.08470726013184,15.9959173202515,6.0,1.41421353816986,0.0,14.9415559768677,3.40064716339111,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.96330833435059,265.103942871094,5.0,11.789999961853,0.0,26.83,187.474060058594,0.0,0.0,0.0,1.36950576305389,3.0,0.0,0.0481125228106976,12.9804983139038,0.0,0.0,0.0,0.0,0.441959112882614,0.0,0.0,26.3542995452881,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,68.9722671508789,0.0,0.0,4.60770845413208,1.97000002861023,-27.7224788665771,0.0,-7.11548566818237,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,8.0,3.78769373893738,36.0,23.0271263122559,0.0,0.0,0.0,0.0,3.3650438785553,0.120973698794842,0.0,0.0,0.0,0.0,0.0,0.0,2.30453038215637,0.0,0.0,0.0,0.0,0.406333029270172,1.4267463684082,0.436435788869858,0.0,1.30473780632019,0.344206035137177,0.551628649234772,142.971996307373,0.0,0.333333343267441,-0.178569987416267,0.499412149190903,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-48.0814552307129,0.0,88.0199966430664,0.0,139.932357788086,0.0,0.0,30.4294376373291,0.0,0.569053709506989,0.0,6.0,58.0,0.0277777779847383,-0.228723496198654,0.0,0.0629940778017044,-0.0587061084806919,0.0,2.0,0.0,5.21282815933228,0.0,0.0,0.0,0.0,0.0,0.622581303119659,0.0,0.0,348.145385742188,0.0,2.14079999923706,0.0,2.9934,0.0,62.0,0.0,0.0,52.2329330444336,0.0,20.994327545166,0.0,6.125,5.0,3.47838234901428,0.0,2.51999998092651,0.577350258827209,4.0,0.0,0.0,6.125,1.79999995231628,0.0,0.0,2.52,0.0,0.0,0.0,5.57718801498413,1.8,0.0,0.333333343267441,0.0,17.5871715545654,0.0,0.0,0.0,0.0,2.95526051521301,0.0,23.4255065917969,0.525152504444122,0.0,0.0,2.30930733680725,0.443036764860153,11.9034748077393,2.04138422012329,0.0,1.30749583244324,0.0,17.8069496154785,0.816496610641479,0.0,0.0,0.681525647640228,0.0,14.8069496154785,452.600219726562,8.0,0.760079681873322,0.59917026758194,5.90347480773926,1.13807117938995,0.0,480.79052734375,0.0,0.0,6.19980067284587e-10,1.34552799457843e-10,0.125988155603409,564.630737304688,12.0,0.0,0.0,0.0,0.167722433805466,375.508026123047,0.180951297283173,1.89999997615814,0.0,0.0,5.238853931427,101.468994140625,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0509229935705662,0.430946290493011,0.0,0.0833333358168602,0.0,-0.0152897946536541,0.0,8.0,0.0,0.0,0.0,0.173213079571724,-0.00233003846369684,0.0,0.16666667163372,0.400000005960464,-0.00136178592219949,4.58302450180054,0.028698293492198,-0.0231314580887556,0.0,0.0,2.56632423400879,0.0,0.0,36.0,198.113418579102,0.0,0.0,0.0,0.666666686534882,-79.6290283203125,0.0,0.0,0.0,2.0,0.0,3.30192732810974,-20.4382591247559,8.44905281066895,34.9701538085938,8.0,5.65685415267944,0.0,9.84656238555908,0.887745141983032,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,6.00330066680908,150.031967163086,6.0,11.9985628128052,0.0,36.462,60.3033332824707,0.0,0.0,0.0,1.55406677722931,0.0,0.0,0.377964466810226,9.99117755889893,0.0,0.0,0.0,0.0,0.324440598487854,0.0,0.0,40.3881988525391,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,10.8259954452515,0.0,0.0,6.08413696289062,0.560000002384186,-7.47464036941528,6.0,-2.41425728797913,0.0,3.58496260643005,1.0,0.0,3.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,6.0,2.91421365737915,18.0,8.21860980987549,0.0,0.0,1.65096366405487,3.0,1.70710682868958,0.0101464251056314,0.0,0.0,0.0,0.0,0.0,1.0,0.95710676908493,0.0,0.0,0.0,0.0,0.533745884895325,0.5,0.0,0.0,0.25,0.0,0.580608785152435,76.0579986572266,38.0499992370605,0.0,-0.375575512647629,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,28.3332386016846,0.0,226.385299682617,0.0,259.019989013672,0.0,206.328735351562,0.0,0.0,23.0799179077148,0.0,0.12122531235218,0.0,0.0,38.0,0.0,-0.0836981311440468,0.0,0.0,-0.0270339194685221,0.0,0.0,0.0,11.7984838485718,0.0,0.0,0.0,0.0,0.0,0.361472070217133,0.0,0.0,270.505767822266,0.0,-1.52900004386902,0.0,0.2498,0.0,35.0,0.0,2.0,78.4787521362305,0.0,54.1844329833984,1.0,6.0,5.0,4.48292207717896,0.0,5.0,0.0,0.0,0.0,2.0,6.0,5.33333349227905,0.0,2.0,5.0,0.0,0.0,0.0,4.19867038726807,5.33333333333333,0.0,0.0,0.0,17.2415161132812,0.0,0.0,0.0948110520839691,2.0,2.34933519363403,0.0,6.71997594833374,0.439928829669952,2.0,1.0,1.30767750740051,0.126866027712822,5.52617311477661,0.771870255470276,0.6,0.674667656421661,0.0,4.33237028121948,0.0,0.0,0.0,0.278838753700256,0.0,3.33237051963806,201.163360595703,5.0,0.0,0.102062076330185,2.33237051963806,0.0,0.0,176.59880065918,0.0,3.0,0.56828248500824,0.0934039652347565,0.0,139.541870117188,18.0,0.0,0.0,0.0,0.334797501564026,97.347526550293,0.203650787472725,1.67999994754791,0.0,0.0,6.79630374908447,56.5544281005859,2.0,0.0,0.0,0.905188977718353,0.0,0.0,0.0,0.0258236769586802,0.878774702548981,38.05,0.0,0.0,-0.00787865929305553,0.0,5.0,0.0,0.0,0.0,0.606736302375793,-0.00440853089094162,0.0,0.0,0.400000005960464,-0.000586941547226161,2.33784103393555,0.0501980297267437,-3.67218563042115e-05,0.0,0.0,4.74398422241211,0.0,0.0,18.0,36.2268486022949,0.0,0.0,0.0,0.666666686534882,-25.0122661590576,0.0,0.0,1.0,0.0,0.0,2.38110160827637,-8.07878971099854,6.5732626914978,14.1130781173706,5.0,0.0,0.0,14.9613428115845,3.53205537796021,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.50972747802734,262.612152099609,2.0,11.9989995956421,0.0,27.0981,181.316467285156,0.0,2.0,0.0,1.33514678478241,4.0,0.0,0.0,15.0011291503906,0.0,0.0,0.0,0.0,0.392471015453339,0.0,0.0,25.0181999206543,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,,0.0,0.0,,0.382999986410141,,2.0,,0.0,3.80735492706299,0.0,0.0,4.0,0.0,0.0,0.0,5.11288404464722,0.0,0.0,7.0,3.4318516254425,30.0,,0.0,0.0,0.0,1.0,2.55873084068298,0.169376835227013,0.0,0.0,0.0,0.0,0.0,0.0,2.05209517478943,0.0,0.0,0.0,0.0,,1.41861128807068,0.133492842316628,0.0,0.492799282073975,0.126366481184959,,92.0529975891113,33.3699989318848,0.20412415266037,-0.404704570770264,0.0248451996594667,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,3.0,,0.0,,0.0,127.019996643066,0.0,,0.0,0.039283711463213,,0.0,,0.0,5.0,44.0,0.0277777779847383,,0.0,0.0124225998297334,,0.0,1.0,0.0,8.47524166107178,0.0,0.0,0.0,0.0,0.0,,0.333333343267441,0.0,,0.0,-0.602800011634827,0.0,0.7719,0.0,43.0,0.0,2.0,,0.0,,0.0,5.14285707473755,4.0,,0.0,2.34375,0.20412415266037,3.0,0.0,1.0,5.14285714285714,1.1851851940155,0.0,2.0,2.34375,0.0,0.0,0.0,3.7946195602417,1.18518518518519,0.0,0.0,0.0,14.4047584533691,0.0,0.0,,1.0,2.06494927406311,0.0,8.54893779754639,,0.0,1.0,1.23747742176056,,7.99627590179443,,0.142857142857143,0.735937893390656,0.0,9.32836818695068,0.492799282073975,0.0,0.0,0.402544885873795,0.0,5.10656118392944,228.301025390625,7.0,0.594861328601837,0.107501164078712,2.66418385505676,0.20412415266037,0.0,239.709121704102,0.0,1.0,,,0.0248451996594667,272.952056884766,13.0,0.0,0.0,0.0,,112.339195251465,,1.78999996185303,0.0,0.0,,45.4687423706055,1.0,0.0,1.0,,5.0,0.144337564706802,0.0,0.262317299842834,,33.37,0.102062076330185,0.0,-0.106095008552074,0.0,7.0,0.0,0.0,0.0,,-0.0934500396251678,0.0,0.102062076330185,0.5,0.107042357325554,0.363367825746536,,-0.0386559516191483,0.0,0.0,,0.0,0.0,30.0,,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,3.30192732810974,,6.64411687850952,16.0007247924805,7.0,2.82842707633972,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,3.99474692344666,,5.0,11.9939661026001,0.0,24.6308,,0.0,1.0,1.0,,0.0,1.0,0.0833333358168602,,0.0,0.0,0.0,0.0,,0.0,0.0,8.89589977264404,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,23.5938110351562,0.0,0.0,5.97634601593018,-2.06399989128113,-34.9048843383789,10.0,-9.1560115814209,0.0,4.32192802429199,0.0,0.0,9.0,0.0,0.0,0.0,7.81999111175537,0.0,0.0,10.0,4.84606504440308,36.0,5.132493019104,0.0,0.0,0.0,6.0,3.23205089569092,0.0819768831133842,0.0,0.0,0.0,0.0,0.0,0.0,2.09077024459839,0.0,0.0,0.0,0.0,0.484483540058136,1.65775752067566,0.335410207509995,0.0,0.866025388240814,0.387170821428299,0.625290632247925,134.069996833801,63.9300003051758,0.433012694120407,-0.419871896505356,0.212132036685944,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,112.217887878418,0.0,207.868743896484,0.0,486.040008544922,0.0,510.019378662109,0.0,0.0,47.7595710754395,0.0,0.198518514633179,1.0,0.0,81.0,0.0,-0.293689966201782,0.0,0.0,-0.0770387575030327,0.0,0.0,0.0,18.3781051635742,0.0,0.5,0.0,0.0,0.0,0.555159449577332,0.0,0.0,232.527572631836,0.0,-1.29809999465942,0.0,-3.1518,0.0,138.0,0.0,6.0,95.255615234375,0.0,140.921966552734,0.0,10.0,6.0,7.30888271331787,0.0,7.11111116409302,0.20412415266037,0.0,0.0,3.0,10.0,5.53086423873901,0.0,3.0,7.11111111111111,0.0,0.0,0.0,6.03149509429932,5.53086419753086,0.0,0.0,0.0,24.0678958892822,0.0,0.0,0.325509399175644,4.0,3.39736652374268,0.0,12.6833953857422,0.457562357187271,0.0,4.0,2.01246118545532,0.315566390752792,10.4948320388794,1.88593399524689,0.666666666666667,1.24868333339691,0.0,10.4948320388794,0.433012694120407,0.0,0.0,0.759674251079559,0.0,10.6603984832764,378.407745361328,9.0,0.739198923110962,0.300000011920929,10.9925518035889,0.61237245798111,0.0,378.282928466797,0.0,6.0,1.08161401748657,0.180982500314713,0.0670820400118828,390.242950439453,25.0,0.0,0.0,0.0,0.127588331699371,356.142578125,0.141803056001663,1.67999994754791,0.0,0.0,10.9686050415039,281.16796875,4.0,0.0,3.0,0.674490571022034,0.0,0.0,0.0,0.370013624429703,0.801481485366821,65.13,0.0,1.0,-0.152977347373962,0.0,9.0,0.0,0.0,0.0,1.18571853637695,-0.195289552211761,0.0,0.0,0.5,0.304942548274994,1.68506360054016,0.0614969953894615,-0.023338770493865,0.0,0.0,3.00879812240601,0.0,0.0,36.0,68.4383544921875,0.0,0.0,0.0,1.0,-101.24828338623,0.0,0.0,0.0,0.0,0.0,6.37712240219116,-26.5587596893311,8.26262950897217,15.9987030029297,9.0,0.0,0.0,23.0824565887451,1.42732322216034,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.09075975418091,276.307098388672,0.0,11.9963550567627,0.0,38.9551,408.771087646484,0.0,3.0,3.0,1.49720537662506,2.0,0.0,0.15811388194561,21.2008094787598,0.0,0.0,0.0,0.0,0.266599297523499,0.0,0.0,38.8650016784668,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,60.8787498474121,0.0,0.0,5.97692155838013,1.54999995231628,-43.7824745178223,7.0,-11.359977722168,0.0,3.80735492706299,0.0,0.0,4.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,7.0,3.41421365737915,22.0,6.24358510971069,0.0,0.0,0.0,4.0,2.06066012382507,0.114896833896637,0.0,0.0,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.535806477069855,0.676776707172394,0.0,0.0,0.353553384542465,0.0,0.962224185466766,134.948996543884,9.22999954223633,0.176776692271233,-0.377215027809143,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,0.0,11.9041652679443,0.0,72.6978759765625,0.0,154.029998779297,0.0,278.446380615234,0.0,0.0,42.8506088256836,0.0,0.406117469072342,0.0,0.0,54.0,0.0,-0.292069554328918,0.0,0.0,-0.0757815465331078,0.0,0.0,0.0,11.5016555786133,0.0,0.0,0.0,0.0,0.0,0.533310890197754,0.0,0.0,375.270568847656,0.0,1.38090002536774,0.0,1.4806,0.0,56.0,0.0,4.0,89.0255279541016,0.0,64.0249328613281,0.0,7.0,6.0,5.23069477081299,0.0,6.0,0.0,0.0,0.0,1.0,7.0,6.0,0.0,1.0,6.0,0.0,0.0,0.0,5.50446224212646,6.0,0.0,0.0,0.0,17.5363445281982,0.0,0.0,0.0307462345808744,0.0,3.18091773986816,0.0,23.1999759674072,0.669822514057159,0.0,0.0,1.74626588821411,0.132529065012932,10.5676584243774,0.792115807533264,0.666666666666667,0.751585185527802,0.0,9.56765842437744,0.0,0.0,0.0,0.429388910531998,0.0,9.86397171020508,262.127777099609,6.0,0.0,0.231455028057098,6.90347480773926,0.0,0.0,234.059600830078,0.0,4.0,0.423496454954147,0.0708552822470665,0.131222665309906,190.143432617188,15.0,0.0,0.0,0.0,0.347461730241776,148.850158691406,0.100713536143303,1.57000005245209,0.0,0.0,6.12336397171021,109.739952087402,1.0,0.0,0.0,0.969253778457642,0.0,0.0,0.0,0.281933844089508,0.593882501125336,9.23,0.0,0.0,-0.113645315170288,0.0,6.0,0.0,0.0,1.0,0.427105456590652,-0.139849036931992,0.0,0.0,0.5,0.164972424507141,1.90688478946686,0.0348935648798943,-0.0253576152026653,0.0,0.0,4.7613091468811,0.0,0.0,22.0,157.238433837891,0.0,0.0,0.0,1.0,-113.08194732666,0.0,0.0,0.0,2.0,0.0,2.94168281555176,-29.3407001495361,6.6621527671814,34.9701538085938,6.0,0.0,0.0,13.6975059509277,0.13302680850029,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.02324676513672,229.936309814453,0.0,11.9985990524292,0.0,32.259,165.364440917969,0.0,0.0,0.0,1.73893988132477,2.0,0.0,0.0,13.5099067687988,0.0,0.0,0.0,0.0,0.524487435817719,0.0,0.0,31.6991004943848,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,104.474418640137,0.0,0.0,15.681097984314,1.65199995040894,-220.022201538086,2.0,-22.6960048675537,1.51622176170349,5.58496236801147,0.0,0.0,47.0,0.0,0.0,0.0,16.4219207763672,3.0,0.0,24.0,11.6858720779419,142.0,4.59484910964966,0.0,1.0,0.944173991680145,1.0,10.9136419296265,0.260079950094223,0.0,0.0,1.0,0.0,2.4911732673645,1.0,10.2500095367432,0.0,0.0,0.0,0.0,0.519814908504486,9.78564262390137,1.65968954563141,0.0,7.89913558959961,2.53753423690796,0.802364945411682,312.19199180603,74.2200012207031,6.41362047195435,-0.359740793704987,3.10514354705811,0.0,0.0,5.16561126708984,0.0,11.0,0.0,0.0,3.0,0.0,0.0,143.647201538086,0.0,200.291473388672,0.0,1048.06005859375,0.0,1196.40649414062,0.0,0.0793816149234772,69.2036437988281,0.0,0.323717057704926,0.0,12.0,391.0,0.166238144040108,-0.681745290756226,0.0,0.245645403862,-0.0703242421150208,0.0,8.0,2.0,21.7404842376709,0.0,0.25,0.0,0.0,0.0,0.259667009115219,1.39629077911377,0.0,424.449401855469,0.0,-1.13530004024506,0.0,3.0064,1.0,1132.0,0.0,1.0,218.259323120117,0.0,459.652221679688,0.0,16.1938781738281,9.0,16.6183490753174,0.0,6.02055168151855,1.70031785964966,4.0,0.0,5.0,16.1938775510204,2.33333325386047,0.0,6.0,6.02055164954029,0.0,0.577658295631409,0.0,12.6072568893433,2.33333333333333,0.0,21.3672943115234,0.0,44.4935150146484,0.0,0.0,0.252856999635696,1.0,7.4696249961853,1.0,28.6468143463135,0.436927646398544,0.0,1.0,5.75286388397217,0.367337614297867,31.3209190368652,5.76025676727295,0.0357142857142857,4.50429058074951,0.0,48.7558479309082,4.83660221099854,0.0,0.0,3.43170738220215,0.0,54.306022644043,1693.7197265625,28.0,9.52715587615967,2.33435201644897,56.4026641845703,14.2630453109741,0.0,2133.458984375,0.0,1.0,0.526488661766052,0.0335747338831425,1.52248334884644,3328.45458984375,36.0,0.0,0.0,1.02271699905396,0.199315741658211,3513.75122070312,0.103427432477474,2.77999997138977,0.0,0.0,62.0926132202148,3183.3310546875,2.0,0.0,0.0,0.747142970561981,12.0,0.196418553590775,0.0,0.74701189994812,0.676282942295074,78.13,0.522165536880493,0.0,-0.328907459974289,0.0,28.0,0.0,2.0,4.0,1.42424595355988,0.0975417047739029,0.0,1.01781952381134,0.444444447755814,-0.480904787778854,1.28890609741211,0.0514924451708794,0.585340082645416,0.0,0.0,9.39435195922852,0.0,0.0,142.0,183.902557373047,0.0,1.0,0.0,0.800000011920929,-387.297180175781,0.0,0.0,0.0,0.0,0.0,3.63587737083435,-39.9509620666504,10.6924905776978,15.9999418258667,28.0,18.3096237182617,0.0,106.264053344727,2.17591333389282,0.0,1.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,5.18460464477539,384.194030761719,18.0,11.8999996185303,0.0,85.5888,809.109252929688,0.0,1.0,1.0,1.21640956401825,0.0,0.0,0.692337870597839,29.2526836395264,0.0,0.0,0.0,0.155708998441696,0.170732736587524,0.0,0.0,90.2273025512695,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,82.9013061523438,0.0,0.0,5.54307842254639,2.77900004386902,-42.4970321655273,3.0,-8.7043399810791,0.0,4.32192802429199,0.0,0.0,11.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,10.0,4.69837713241577,46.0,18.003927230835,0.0,0.0,0.0,1.0,4.26396894454956,0.175369933247566,0.0,0.0,0.0,0.0,0.0,0.0,3.00332260131836,0.0,0.0,0.0,0.0,0.471362560987473,1.95252978801727,0.408175408840179,0.0,1.44913530349731,0.335099399089813,0.681429803371429,153.523996353149,34.1399993896484,0.919957399368286,-0.275413900613785,0.335171967744827,0.0,0.0,0.19245009124279,0.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,-53.082706451416,0.0,106.040000915527,0.0,195.57112121582,0.0,0.0,33.8008193969727,0.0,0.569568932056427,0.0,6.0,88.0,0.0277777779847383,-0.291973561048508,0.0,0.043919637799263,-0.0598026961088181,0.0,2.0,0.0,6.048828125,0.0,0.5,0.0,0.0,1.0,0.169794052839279,0.0,0.0,381.511413574219,0.0,0.697700023651123,0.0,2.7714,0.0,120.0,0.0,0.0,62.6496505737305,0.0,32.1155853271484,0.0,8.10000038146973,6.0,4.19105815887451,0.0,3.40828394889832,0.788675129413605,4.0,0.0,2.0,8.1,2.28571438789368,0.0,0.0,3.40828402366864,0.0,0.16666667163372,0.0,5.70700454711914,2.28571428571429,0.0,0.333333343267441,0.0,18.1111717224121,0.0,0.0,0.0,0.0,2.97706913948059,0.0,19.6216793060303,0.520732641220093,0.0,0.0,2.16996240615845,0.346048295497894,13.2248544692993,1.91817283630371,0.1,1.28942108154297,0.0,18.6744976043701,1.44868838787079,0.0,0.0,0.688795149326324,0.0,16.5642127990723,437.894836425781,10.0,1.40419375896454,0.464182257652283,9.44629096984863,1.49826681613922,0.0,476.984619140625,0.0,1.0,2.58942441178078e-06,4.67145582661033e-07,0.191982254385948,582.19140625,14.0,0.0,0.0,0.0202860198915005,0.240463420748711,446.965545654297,0.246834740042686,1.67999994754791,0.0,0.0,6.95320463180542,198.562622070312,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.082793116569519,0.430431038141251,45.82,0.0833333358168602,0.0,-0.00583294266834855,0.0,10.0,0.0,0.0,0.0,0.220648407936096,-0.0110231041908264,0.0,0.131445854902267,0.5,-0.00359321758151054,0.486785292625427,0.028794439509511,-0.0235103368759155,0.0,0.0,3.62490272521973,0.0,0.0,46.0,217.297058105469,0.0,2.0,0.0,1.0,-111.391242980957,0.0,0.0,0.0,1.0,0.0,3.30192732810974,-22.8154106140137,8.33725643157959,34.9688529968262,10.0,5.65685415267944,0.0,12.4963006973267,1.44384729862213,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.53151726722717,164.21435546875,9.0,11.9989995956421,0.0,40.274,84.1798858642578,0.0,0.0,0.0,1.16188931465149,0.0,0.0,0.300785630941391,10.9854068756104,0.0,0.0,0.0,0.0124225998297334,0.254386872053146,0.0,0.0,8.50139999389648,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,145.505599975586,0.0,0.0,10.848165512085,1.55400002002716,-245.427368164062,0.0,-22.2655601501465,0.0,5.24792766571045,0.0,0.0,32.0,0.0,0.0,0.0,13.2946825027466,2.0,0.0,19.0,9.23201751708984,102.0,6.3824143409729,0.0,1.0,0.0,2.0,8.22828578948975,0.26398441195488,0.5,0.0,0.0,0.0,0.0,0.0,7.10593748092651,0.0,0.0,0.0,0.0,0.444322109222412,6.46253728866577,1.21802508831024,0.0,5.09084510803223,1.87801253795624,0.671094357967377,240.17699432373,65.1800003051758,2.90990948677063,-0.345643043518066,2.08670425415039,0.0,0.0,2.09917163848877,1.0,10.0,0.0,0.0,1.0,0.0,0.0,155.821762084961,0.0,49.8276786804199,0.0,747.039978027344,0.0,952.90185546875,0.0,0.025000000372529,73.0108184814453,0.0,0.455900281667709,0.0,12.0,250.0,0.111510708928108,-0.768976628780365,2.0,0.0945532098412514,-0.0697627738118172,0.0,2.0,0.0,15.7584838867188,0.0,0.25,0.0,0.0,0.0,0.482728719711304,0.0,0.0,409.121612548828,0.0,1.8396999835968,0.0,1.6855,1.0,617.0,0.0,0.0,173.655426025391,0.0,292.908264160156,0.0,13.9591836929321,8.0,18.9814205169678,0.0,5.78000020980835,1.23125290870667,10.0,0.0,4.0,13.9591836734694,2.49215793609619,0.0680413842201233,4.0,5.78,0.0,0.566635370254517,0.0,10.0623569488525,2.49215792320173,0.116153903305531,2.62074136734009,0.0,38.2055168151855,0.0,3.36358571052551,0.275818377733231,2.0,5.91300821304321,2.0,21.268913269043,0.343536198139191,0.0,2.0,4.28967475891113,0.308728784322739,22.3289241790771,3.34914088249207,0.0952380952380952,3.18034100532532,0.0,33.017219543457,3.46419262886047,0.0,0.0,2.31329822540283,0.0,35.2110366821289,1329.27807617188,21.0,6.82648849487305,1.50150609016418,37.0965042114258,9.75944805145264,0.0,1602.69787597656,0.0,2.0,1.85345494747162,0.170854240655899,0.722434997558594,2346.9404296875,31.0,0.0,0.0,0.418590992689133,0.140312731266022,2416.79931640625,0.156459599733353,2.67000007629395,0.0,0.0,35.5790977478027,2171.73168945312,4.0,0.0,2.0,0.724181652069092,12.0,0.0833333358168602,0.0,0.301696985960007,0.544099688529968,65.18,0.467015862464905,1.0,-0.235018447041512,0.0,21.0,0.0,0.0,0.0,0.917744398117065,0.134829267859459,0.0,0.541706025600433,0.5,-0.0747206136584282,3.38449597358704,0.0594728663563728,0.0228452831506729,0.0,0.0,5.64556932449341,0.0,0.0,102.0,257.557861328125,0.0,0.0,0.0,1.0,-434.428253173828,0.0,0.0,0.0,0.0,0.0,13.9952611923218,-39.4120178222656,12.5015048980713,15.9959239959717,21.0,12.3981561660767,0.0,81.4720306396484,2.76528906822205,0.0,1.0,0.0,3.70107173919678,0.0,0.0,0.0,12.0,0.0,5.12747764587402,307.385528564453,6.0,11.8500003814697,0.0,68.174,518.4736328125,0.0,2.0,2.0,1.27058696746826,0.0,0.0,0.4915931224823,33.5988006591797,0.0,0.0,0.0279508493840694,0.151062950491905,0.204854264855385,0.0,0.0,78.5282974243164,0.0242240689694881,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,42.2734489440918,0.0,0.0,8.11459350585938,0.129999995231628,-38.7209358215332,0.0,-5.96160554885864,0.0,4.58496236801147,2.0,0.0,18.0,0.0,0.0,0.0,8.55204200744629,2.0,0.0,12.0,5.7876935005188,62.0,6.80574464797974,0.0,0.0,0.0,0.0,5.14408445358276,0.126750335097313,0.0,0.0,0.0,0.0,0.0,0.0,4.40559387207031,0.0,0.0,0.0,0.0,0.553089141845703,3.62037038803101,0.681285560131073,0.0,2.80134654045105,0.897791862487793,0.71962559223175,148.123996734619,52.0400009155273,1.53337299823761,-0.302935808897018,1.00145995616913,0.0,0.0,1.00923633575439,0.0,8.0,0.0,0.0,0.0,0.0,0.0,41.7929992675781,0.0,124.665954589844,0.0,397.019989013672,0.0,329.480010986328,0.0,0.0,35.8461608886719,0.0,0.326712608337402,0.0,11.0,108.0,0.0481125228106976,-0.299256801605225,0.0,0.0796118155121803,-0.0460745841264725,0.0,2.0,0.0,9.61207008361816,0.0,0.0,0.0,0.0,0.0,0.191642731428146,0.0,0.0,317.915649414062,0.0,-0.445600003004074,0.0,2.0042,0.0,176.0,0.0,0.0,87.1168746948242,0.200000002980232,79.7958755493164,0.0,8.59171581268311,5.0,6.93256902694702,0.0,3.3950617313385,0.743570029735565,6.0,0.0,2.0,8.59171597633136,1.5625,0.0,2.0,3.39506172839506,0.0,0.248005643486977,0.0,6.61880207061768,1.5625,0.0,3.96540641784668,0.0,26.4679298400879,0.0,0.0,0.116185694932938,2.0,3.81538414955139,0.0,12.7199764251709,0.543777883052826,0.0,0.0,2.78960061073303,0.404165148735046,13.3323707580566,3.27963590621948,0.0,1.98952960968018,0.0,18.6647415161133,1.94548285007477,0.0,0.0,1.35858237743378,0.0,18.9971122741699,763.947143554688,13.0,3.09814167022705,0.871011316776276,12.9971113204956,4.32624292373657,0.0,884.426574707031,0.0,0.0,0.0128740556538105,0.00158653117250651,0.386894524097443,1210.79284667969,22.0,0.0,0.0,0.200391709804535,0.195686236023903,1122.134765625,0.135505944490433,2.33999991416931,0.0,0.0,15.9189805984497,653.528442382812,2.0,0.0,0.0,0.883814334869385,10.0,0.0,0.0,0.030766174197197,0.673287391662598,52.04,0.136082768440247,0.0,-0.00985705945640802,0.0,13.0,0.0,0.0,0.0,0.616706669330597,-0.00288031622767448,0.0,0.310875236988068,0.400000005960464,0.00240391958504915,0.198559358716011,0.0535787306725979,-0.012502770870924,0.0,0.0,4.82208347320557,0.0,0.0,62.0,117.521354675293,0.0,0.0,0.0,0.666666686534882,-107.645263671875,0.0,0.0,0.0,0.0,0.0,6.12046384811401,-16.5734272003174,9.69633007049561,14.0040845870972,13.0,11.106315612793,0.0,24.2371730804443,4.05284881591797,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,6.12990617752075,242.187301635742,12.0,11.8500003814697,0.0,52.7728,221.834732055664,0.0,2.0,0.0,1.28850972652435,0.0,0.0,0.311004221439362,19.2727336883545,0.0,0.0,0.0,0.0689458549022675,0.329637408256531,0.0,0.0,56.2523994445801,0.0,0.0,0.0,4.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.0,35.1124649047852,0.0,0.0,,2.51999998092651,-39.1398963928223,4.0,-6.69515705108643,0.0,5.08746290206909,0.0,0.0,20.0,0.0,0.0,0.0,12.2507123947144,0.0,0.0,17.0,8.20270824432373,84.0,3.81054401397705,0.0,0.0,0.0,4.0,7.15861511230469,0.277929544448853,1.65096366405487,0.0,0.0,0.0,0.0,0.0,5.67093706130981,0.0,0.458566069602966,0.0,0.0,,4.38314771652222,0.644113481044769,0.0,3.01582217216492,0.842595636844635,,248.178997039795,144.710006713867,2.28707909584045,-0.349673211574554,0.737662374973297,0.0,0.0,1.37520980834961,0.0,0.0,0.0,0.0,2.0,0.0,4.0,50.9634704589844,0.0,236.940032958984,0.0,304.089996337891,0.0,455.629364013672,0.0,0.113077633082867,31.051456451416,0.0,0.210162177681923,0.0,10.0,292.0,0.111281804740429,-0.234267950057983,1.0,0.113859154284,-0.0400731973350048,0.0,4.0,0.0,13.9912424087524,0.0,0.481411129236221,0.0,0.0,1.0,,0.721124768257141,0.0,357.782409667969,0.0,-0.180999994277954,0.0,2.7477,0.0,578.0,0.0,2.0,131.960723876953,0.0,147.096725463867,0.0,13.4320983886719,11.0,5.99699735641479,0.0,6.25,1.03745746612549,3.0,0.0,6.0,13.4320987654321,3.48444437980652,0.0,6.0,6.25,0.0,0.25,0.0,9.04774475097656,3.48444444444444,0.0,2.52506470680237,0.0,28.5887584686279,0.0,0.0,0.124682538211346,2.0,5.20305967330933,0.0,27.6655807495117,,0.0,2.0,3.64736795425415,,24.6336917877197,,0.222222222222222,2.49326467514038,0.0,34.6294898986816,2.32489705085754,0.0,0.0,1.73439431190491,0.0,28.6263103485107,940.749633789062,18.0,3.03617382049561,0.934232831001282,28.0518188476562,3.48097133636475,0.0,1084.03588867188,0.0,4.0,,,0.554020643234253,1453.76782226562,23.0,0.0,0.0,0.299924612045288,,1123.6640625,0.258689552545547,1.35000002384186,0.0,0.0,,1042.0419921875,4.0,0.0,1.0,0.875317454338074,10.0,0.235702261328697,0.0,0.490651518106461,0.789837837219238,144.71,0.287457466125488,0.0,-0.26998382806778,0.0,18.0,0.0,1.0,0.0,0.880432844161987,-0.0687616541981697,0.0,0.474854648113251,0.454545468091965,0.266496360301971,0.0327610000967979,0.0358944348990917,-0.261955767869949,0.0,0.0,,0.0,0.0,84.0,85.9029235839844,0.0,2.0,0.0,0.833333313465118,-95.7560577392578,0.0,0.0,1.0,0.0,0.0,1.55034387111664,-16.3797550201416,10.134165763855,31.9720726013184,18.0,6.06319618225098,0.0,,1.36675357818604,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,1.0,3.41172909736633,322.842956542969,17.0,11.9989995956421,0.0,63.3815,359.873291015625,0.0,2.0,1.0,,0.0,1.0,0.35037836432457,14.6717014312744,0.0,0.0,0.0,0.0239986199885607,0.339600324630737,0.0,0.0,25.4272003173828,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.0,119.883644104004,0.0,0.0,11.0651187896729,-1.40199995040894,-265.695129394531,3.0,-33.0588264465332,0.0,5.24792766571045,0.0,0.0,24.0,0.0,0.0,0.0,13.8280630111694,0.0,0.0,19.0,9.02487754821777,94.0,5.04212188720703,0.0,0.0,0.0,4.0,8.4978551864624,0.283178865909576,0.100000001490116,0.0,0.0,0.0,0.0,0.0,5.77702951431274,0.0,0.872871577739716,0.0,0.0,0.546134531497955,5.39387178421021,0.796075522899628,0.0,3.32986688613892,1.12242066860199,0.751900434494019,252.144994735718,,2.39103484153748,-0.347937911748886,1.01459801197052,0.0,0.0,1.06531405448914,0.0,0.0,7.0,0.0,2.0,0.0,1.0,245.31657409668,0.0,79.0370941162109,0.0,954.080017089844,0.0,1176.33459472656,0.0,0.0,89.9532470703125,0.0,0.425545006990433,2.0,0.0,328.0,0.0500000007450581,-0.943124830722809,2.0,0.0781284347176552,-0.11734727025032,0.0,0.0,0.0,26.0073127746582,0.0,0.814325273036957,0.0,0.0,0.0,0.437188893556595,0.0,0.0,285.454467773438,0.0,-2.74819993972778,0.0,-1.8507,4.0,808.0,0.0,6.0,161.834243774414,0.0,358.669219970703,0.0,15.3900003433228,10.0,14.6857509613037,0.0,7.13580226898193,1.56294882297516,0.0,0.0,6.0,15.39,5.11999988555908,0.0,6.0,7.1358024691358,0.0,0.0,0.0,10.4495258331299,5.12,0.0,1.19055080413818,0.0,37.6366882324219,0.0,0.0,0.462189078330994,4.0,6.06146907806396,4.0,23.5378284454346,0.436175614595413,0.0,4.0,4.61840295791626,0.204955264925957,22.9902210235596,2.26785445213318,0.2,2.9039888381958,0.0,32.2040863037109,2.09341287612915,0.0,0.0,2.15783953666687,0.0,28.5945777893066,983.791687011719,20.0,3.94405841827393,1.25642240047455,25.8980331420898,4.2277512550354,0.0,1103.51428222656,0.0,4.0,1.36022317409515,0.12292892485857,0.727217972278595,1424.59582519531,35.0,0.0,0.0,0.359160959720612,0.254086852073669,1278.39721679688,0.118181943893433,1.78999996185303,0.0,0.0,30.066951751709,1029.44421386719,8.0,0.0,2.0,0.537810921669006,0.0,0.0,0.0,0.753251075744629,0.574454963207245,108.2,0.136082768440247,2.0,-0.441086739301682,0.0,20.0,0.0,0.0,0.0,1.27315032482147,-0.143017560243607,0.0,0.368390560150146,0.5,0.321773022413254,7.55260324478149,0.0521292798221111,0.0094056436792016,0.0,0.0,7.43704175949097,0.0,0.0,94.0,225.866973876953,0.0,2.0,0.0,1.0,-500.583343505859,0.0,0.0,0.0,0.0,0.0,7.38071346282959,-62.2845344543457,8.95776844024658,15.9979333877563,20.0,7.64750289916992,0.0,64.0737686157227,0.799082517623901,0.0,1.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,4.39067077636719,304.904052734375,5.0,11.994402885437,0.0,59.5068,675.751281738281,0.0,2.0,2.0,1.41949903964996,3.0,0.0,0.586748540401459,27.6687126159668,0.0,0.0,0.0,0.0,0.156540989875793,0.0,0.0,62.8157997131348,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,46.9816780090332,0.0,0.0,14.4819755554199,0.867999970912933,-62.9677886962891,4.0,-9.9151029586792,0.0,4.80735492706299,1.0,0.0,17.0,0.0,0.0,0.0,10.5520420074463,0.0,0.111111111938953,14.0,6.63022899627686,64.0,6.59210014343262,0.0,0.0,2.00593781471252,3.0,5.83466577529907,0.161145329475403,0.0,0.0,0.0,0.0,2.05947661399841,2.0,3.91976571083069,0.0,0.0,0.0,0.0,0.526559293270111,3.25076985359192,0.435097366571426,0.0,2.28936100006104,0.557734251022339,0.781320512294769,180.121995925903,67.8399963378906,1.36763274669647,-0.371994137763977,0.544049918651581,0.0,0.0,0.818795144557953,0.0,6.0,1.0,0.0,0.0,0.0,0.0,88.4177017211914,0.0,243.58479309082,0.0,602.039978027344,0.0,605.310729980469,0.0,0.0,43.3859062194824,0.0,0.230330571532249,0.0,6.0,182.0,0.0240562614053488,-0.308703482151031,1.0,0.0344681032001972,-0.0486094057559967,0.0,3.0,0.0,17.8808975219727,0.0,0.0,0.0,0.0,0.0,0.261159688234329,0.142857149243355,0.0,363.218200683594,0.0,-0.560000002384186,0.0,2.2754,1.0,328.0,0.0,3.0,156.993316650391,0.0,210.41227722168,0.25,12.0714282989502,9.0,9.67952919006348,0.0,5.77777767181396,1.01474142074585,3.0,0.0,4.0,12.0714285714286,3.96000003814697,0.0,4.0,5.77777777777778,0.0,0.117851130664349,0.0,8.31918334960938,3.96,0.0,2.40685200691223,0.0,30.7391014099121,0.0,0.0,0.195772081613541,2.0,4.39743566513062,1.0,16.268913269043,0.333554714918137,0.0,1.0,2.81415867805481,0.116779707372189,15.4948320388794,1.6912008523941,0.214285714285714,1.58411419391632,0.0,20.712760925293,1.60537827014923,0.0,0.0,1.07918167114258,0.0,19.2144832611084,703.625732421875,14.0,2.43320798873901,0.628866016864777,16.8548202514648,2.93088245391846,0.0,769.311462402344,0.0,3.0,0.497738659381866,0.0343695282936096,0.280694365501404,978.442321777344,28.0,0.0,0.0,0.139237225055695,0.386638075113297,908.439636230469,0.163485750555992,2.11999988555908,0.0,0.0,27.75048828125,700.105895996094,3.0,0.0,1.0,0.804227888584137,6.0,0.0,0.0,0.29498416185379,0.769669413566589,67.84,0.0680413842201233,0.0,-0.144952550530434,0.0,14.0,0.0,0.0,1.0,1.03155922889709,-0.0213297419250011,0.0,0.164266422390938,0.444444447755814,0.0125794867053628,0.31360000371933,0.0474544912576675,-0.0158577356487513,0.0,0.0,12.2930355072021,0.0,0.0,64.0,104.02555847168,0.0,0.0,0.0,0.800000011920929,-139.421569824219,0.0,0.0,0.0,0.0,0.0,2.33481526374817,-21.9537525177002,8.71209526062012,15.9982624053955,14.0,7.18844223022461,0.0,52.5804443359375,3.47920727729797,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.73648548126221,347.6103515625,11.0,11.9962491989136,0.0,57.4212,465.88916015625,0.0,2.0,1.0,1.12127375602722,2.0,0.0,0.316794484853745,21.4321517944336,0.0,0.0,0.0,0.0196418557316065,0.259790599346161,0.0,0.0,58.6713981628418,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,36.2919540405273,0.0,0.0,6.26672077178955,0.180000007152557,-38.3244781494141,0.0,-8.06996631622314,0.0,4.16992521286011,2.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,9.0,4.19837713241577,42.0,10.4308443069458,0.0,0.0,0.0,0.0,3.87279200553894,0.163956075906754,0.0,0.0,1.0,0.0,0.0,0.0,2.86036610603333,0.0,0.0,0.0,0.0,0.555632054805756,1.81676292419434,0.342518478631973,0.0,1.33160018920898,0.306271016597748,0.669731736183167,116.078997612,72.2699966430664,0.504473328590393,-0.358840972185135,0.298112750053406,0.0,0.0,0.0680413842201233,0.0,6.0,0.0,0.0,0.0,0.0,0.0,91.2339935302734,0.0,117.166534423828,0.0,217.029998779297,0.0,353.015106201172,0.0,0.0,48.1346588134766,0.0,0.324754774570465,0.0,6.0,67.0,0.0240562614053488,-0.342942595481873,0.0,0.0385360643267632,-0.0722132548689842,0.0,3.0,0.0,7.42565584182739,0.0,0.0,0.0,0.0,0.0,0.187377035617828,0.0,0.0,243.059097290039,0.0,-1.55309998989105,0.0,0.5566,0.0,84.0,0.0,0.0,75.4599151611328,0.25,79.68603515625,0.0,7.11111116409302,5.0,8.02111721038818,0.0,2.72222232818604,0.760079681873322,3.0,0.0,3.0,7.11111111111111,1.70414197444916,0.0,3.0,2.72222222222222,0.0,0.16666667163372,0.0,4.83396482467651,1.70414201183432,0.0,1.65096366405487,0.0,18.8963432312012,0.0,0.0,0.272916167974472,3.0,2.53899097442627,0.0,10.4944448471069,0.529183447360992,0.0,1.0,1.81825315952301,0.355384230613708,9.66446208953857,2.22709369659424,0.0,1.05158722400665,0.0,13.3289251327515,1.47827804088593,0.0,0.0,0.572996973991394,0.0,11.8823909759521,417.245635986328,9.0,1.55802857875824,0.32458508014679,5.02445030212402,2.07593297958374,0.0,452.955139160156,0.0,0.0,0.0456435307860374,0.00728347897529602,0.0909610167145729,567.394409179688,17.0,0.0,0.0,0.00621129991486669,0.227999225258827,430.126800537109,0.206305131316185,1.78999996185303,0.0,0.0,9.17892742156982,150.62841796875,2.0,0.0,0.0,0.727083802223206,6.0,0.0,0.0,0.0929873734712601,0.675245225429535,72.27,0.0680413842201233,0.0,-0.0189520716667175,0.0,9.0,0.0,0.0,0.0,0.713062167167664,-0.0267242919653654,0.0,0.20412415266037,0.400000005960464,-0.000209629492019303,2.4121196269989,0.0717761367559433,-0.0197017807513475,0.0,0.0,3.99398350715637,0.0,0.0,42.0,108.563278198242,0.0,0.0,0.0,0.666666686534882,-114.643341064453,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-24.1403923034668,7.89214658737183,15.9949169158936,9.0,5.85380077362061,0.0,15.8516464233398,4.34026145935059,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.93480730056763,225.72981262207,9.0,11.8500003814697,0.0,36.9316,238.37174987793,0.0,3.0,1.0,1.27219247817993,0.0,0.0,0.244108095765114,23.9942665100098,0.0,0.0,0.0,0.0215165745466948,0.339764535427094,0.0,0.0,39.6609001159668,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,39.755615234375,0.0,0.0,6.34335374832153,1.14199995994568,-41.6264038085938,0.0,-10.3600997924805,0.5,4.32192802429199,0.0,0.0,11.0,0.0,0.0,0.0,6.97469139099121,0.0,0.0,10.0,4.86017322540283,52.0,12.1323194503784,0.0,0.0,0.0,0.0,4.36928701400757,0.215978667140007,0.0,0.0,1.0,0.0,0.0,0.0,3.55187177658081,0.0,0.0,0.0,0.0,0.542904615402222,2.93724489212036,0.343271672725677,0.0,2.07214522361755,0.418364018201828,0.73182600736618,132.073996543884,38.689998626709,1.23621129989624,-0.3603635430336,0.357420712709427,0.0,0.0,0.668470025062561,0.0,6.0,1.0,0.0,1.0,0.0,0.0,123.976257324219,0.0,129.561004638672,0.0,199.029998779297,0.0,370.766510009766,0.0,0.0294627826660872,54.0904998779297,0.0,0.31705766916275,0.0,6.0,86.0,0.0580769516527653,-0.331977516412735,0.0,0.058547168970108,-0.0826235190033913,0.0,3.0,0.0,10.3912420272827,0.0,0.0,0.0,0.0,0.0,0.125000014901161,0.447213590145111,0.0,230.127166748047,0.0,-0.356000006198883,0.0,1.1209,0.0,108.0,0.0,0.0,85.6336135864258,0.0,89.6632843017578,0.0,6.69421482086182,5.0,8.79353141784668,0.0,2.55999994277954,0.622008442878723,3.0,0.0,3.0,6.69421487603306,1.24099719524384,0.0,3.0,2.56,0.0,0.0833333358168602,0.0,5.20286798477173,1.2409972299169,0.0,1.65096366405487,0.0,18.7267570495605,0.0,0.0,0.350113123655319,1.0,2.94723916053772,0.0,12.3234071731567,0.438888520002365,0.0,1.0,2.03756427764893,0.280775666236877,12.6604595184326,1.78105938434601,0.0,1.35615253448486,0.0,17.7670211791992,1.29197371006012,0.0,0.0,0.885225236415863,0.0,12.9925518035889,427.274810791016,11.0,1.95425176620483,0.499630033969879,7.77074480056763,2.23966002464294,0.0,490.998901367188,0.0,0.0,0.103418245911598,0.016303401440382,0.21403905749321,658.041564941406,16.0,0.0,0.0,0.0907282754778862,0.277190685272217,461.595001220703,0.207999840378761,1.89999997615814,0.0,0.0,8.58684635162354,220.76725769043,0.0,0.0,0.0,0.649886846542358,6.0,0.117851130664349,0.0,0.358482718467712,0.68294233083725,38.69,0.234708055853844,0.0,-0.242228090763092,0.0,11.0,0.0,0.0,2.0,0.715079665184021,0.0846905708312988,0.0,0.330230087041855,0.400000005960464,-0.0559304244816303,0.126736000180244,0.0701298788189888,0.0349875167012215,0.0,0.0,4.45887613296509,0.0,0.0,52.0,112.271202087402,0.0,0.0,0.0,0.666666686534882,-117.55436706543,0.0,0.0,0.0,0.0,0.0,2.44948983192444,-29.2572708129883,7.54720163345337,15.996919631958,11.0,6.89817905426025,0.0,15.7514982223511,8.03401374816895,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.73680686950684,241.832214355469,9.0,11.8500003814697,0.0,34.2298,253.212158203125,0.0,1.0,1.0,1.10679316520691,0.0,0.0,0.192386731505394,24.8332290649414,0.0,0.0,0.0,0.0138888889923692,0.344112575054169,0.0,0.0,38.6888008117676,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0,70.7209243774414,0.0,0.0,9.64570236206055,2.47099995613098,-69.4284820556641,3.0,-10.56321144104,0.5,4.58496236801147,0.0,0.0,14.0,0.0,0.0,0.0,8.38890552520752,1.0,0.0,12.0,5.89817810058594,60.0,7.99985551834106,0.0,0.0,1.86186528205872,2.0,4.91881608963013,0.206222757697105,0.0,0.0,0.0,0.0,0.669432938098907,0.0,4.09520864486694,0.0,0.0,0.0,0.0,0.528391182422638,3.47019290924072,0.457979053258896,0.0,2.41545534133911,0.592117011547089,0.78868567943573,152.107995986938,18.4599990844727,1.60457706451416,-0.316523164510727,0.54393869638443,0.0,0.0,1.09054040908813,0.0,6.0,2.0,0.0,1.0,0.0,1.0,49.7810554504395,0.0,112.596580505371,0.0,397.019989013672,0.0,428.597747802734,,0.0294627826660872,42.3143768310547,0.0,0.371045917272568,0.0,6.0,140.0,0.0580769516527653,-0.364264994859695,0.0,0.0647992268204689,-0.0554211735725403,0.0,3.0,0.0,14.7640695571899,0.0,0.0,,0.0,0.0,0.331724494695663,0.0,0.0,386.795196533203,0.0,1.04019999504089,0.0,2.1438,1.0,197.0,0.0,0.0,119.877914428711,0.0,117.687126159668,0.0,8.59171581268311,7.0,7.91024208068848,0.0,3.80622839927673,0.537457466125488,3.0,0.0,2.0,8.59171597633136,1.85950410366058,0.0,2.0,3.80622837370242,,0.0833333358168602,0.0,6.74721813201904,1.8595041322314,0.0,1.65096366405487,,25.8719291687012,0.0,0.0,0.11402602493763,0.0,3.8936824798584,0.0,13.5489377975464,0.389005750417709,0.0,0.0,2.68041300773621,0.157725870609283,14.3283681869507,1.52137672901154,0.153846153846154,1.81702029705048,0.0,19.1028366088867,1.32770919799805,1.0,0.0,1.23458707332611,0.0,15.3283681869507,621.01220703125,13.0,2.12406396865845,0.725934505462646,10.9962759017944,2.34669089317322,0.0,700.18017578125,0.0,2.0,0.551491558551788,0.0571748502552509,0.385899424552917,916.058227539062,22.0,0.0,0.0,0.20709490776062,0.338824450969696,743.60791015625,0.162219822406769,2.33999991416931,,0.0,16.5365123748779,491.456451416016,0.0,0.0,0.0,0.885973989963531,6.0,0.117851130664349,0.0,0.304060280323029,0.62895405292511,18.46,0.234708055853844,0.0,-0.235097572207451,0.0,13.0,0.0,1.0,2.0,0.617459833621979,0.0804841443896294,0.0,0.310301214456558,0.428571432828903,0.0111519182100892,1.08201599121094,0.0415020473301411,-0.0127060227096081,0.0,0.0,7.57283353805542,0.0,0.0,60.0,161.989837646484,0.0,0.0,0.0,0.75,-159.029449462891,0.0,0.0,0.0,0.0,0.0,5.57554531097412,-24.1955699920654,8.81363296508789,15.9959192276001,13.0,8.83114051818848,0.0,32.5360221862793,0.918287038803101,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.35444307327271,274.58642578125,8.0,11.8500003814697,0.0,46.466,269.568298339844,0.0,0.0,0.0,1.24912142753601,3.0,0.0,0.235702261328697,18.1188087463379,0.0,0.0,0.0,0.0138888889923692,0.321401596069336,0.0,0.0,50.7649993896484,0.0,0.0,0.0,6.0,,,0.0,0.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0,62.3364677429199,0.0,0.0,8.11153411865234,1.20899999141693,-60.3677597045898,2.0,-8.81227684020996,0.0,4.58496236801147,1.0,0.0,16.0,0.0,0.0,0.0,14.4244394302368,0.0,0.0,12.0,9.66594505310059,56.0,4.09258890151978,0.0,0.0,0.825481832027435,2.0,8.35203170776367,0.175470590591431,0.0,0.0,0.0,0.0,0.965489387512207,1.0,6.38686609268188,0.0,0.0,0.0,0.0,0.482885956764221,5.5659065246582,1.77220225334167,0.0,3.55050802230835,2.76216554641724,0.729540884494781,160.087996482849,69.3899993896484,2.33011746406555,-0.372166901826859,2.30330276489258,0.0,0.0,1.62145793437958,0.0,6.0,0.0,0.0,0.0,0.0,0.0,31.3593196868896,0.0,70.8190383911133,0.0,268.049987792969,0.0,377.945617675781,0.0,0.0456435456871986,39.1136665344238,0.0,0.409269422292709,0.0,6.0,122.0,0.0735306888818741,-0.396343916654587,0.0,0.0750136449933052,-0.0578569173812866,0.0,3.0,0.0,11.2576560974121,0.0,0.5,0.0,0.0,1.0,0.115243017673492,0.333333343267441,0.0,358.911804199219,0.0,-0.848299980163574,0.0,1.7088,0.0,198.0,0.0,0.0,89.97509765625,0.0,87.1335067749023,0.0,10.0833330154419,7.0,6.45265865325928,0.25,4.296875,1.46423423290253,3.0,0.0,4.0,10.0833333333333,2.49307489395142,0.176776692271233,2.0,4.296875,0.0,0.0833333358168602,0.0,13.3237657546997,2.49307479224377,0.0,1.65096366405487,0.0,22.2603435516357,0.0,0.0,0.0803526490926743,1.0,9.11863040924072,0.0,15.0433835983276,0.448170512914658,0.0,0.0,6.98641395568848,0.313312917947769,14.1034860610962,2.54144835472107,0.166666666666667,5.09321546554565,0.0,18.767578125,2.63327765464783,0.0,0.0,3.88431334495544,0.0,19.2107582092285,1106.587890625,12.0,4.59542989730835,1.76038193702698,13.519003868103,4.79465436935425,0.0,1254.04626464844,0.0,2.0,0.0869079977273941,0.0107141258195043,1.07954955101013,1661.89782714844,20.0,0.0,0.0,0.621914625167847,0.256979703903198,1510.95178222656,0.132277294993401,1.67999994754791,0.0,0.0,14.6326169967651,1443.50720214844,1.0,0.0,0.0,0.919647336006165,6.0,0.117851130664349,0.0,0.229153513908386,0.590730547904968,81.07,0.253436774015427,0.0,-0.0825120359659195,0.0,12.0,0.0,0.0,1.0,0.572074174880981,-0.0231492687016726,0.0,0.244929805397987,0.428571432828903,0.0242553763091564,0.719612896442413,0.0423648618161678,-0.0857987850904465,0.0,0.0,5.48317766189575,0.0,0.0,56.0,159.726043701172,0.0,2.0,0.0,0.75,-154.681594848633,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-22.5798835754395,8.158766746521,16.0169315338135,12.0,5.85380077362061,0.0,23.9552326202393,0.8985475897789,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.57327485084534,230.54508972168,11.0,11.9989995956421,0.0,46.2284,223.264022827148,0.0,1.0,0.0,1.04629945755005,0.0,0.0,1.1253889799118,16.5337829589844,0.0,0.0,0.111803397536278,0.0263523142784834,0.358369529247284,0.0,0.0,14.4237003326416,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,55.6404876708984,0.0,0.0,8.02958583831787,1.67700004577637,-39.0101852416992,0.0,-4.89356088638306,0.0,4.45943164825439,1.0,0.0,14.0,0.0,0.0,0.0,7.68179845809937,2.0,0.0,11.0,5.36017322540283,56.0,9.4139461517334,0.0,0.0,0.0,0.0,4.72284078598022,0.123880438506603,0.0,0.0,0.0,0.0,0.0,0.0,3.80187177658081,0.0,0.0,0.0,0.0,0.535498678684235,3.1080687046051,0.482122391462326,0.0,2.60960268974304,0.609116733074188,0.825667262077332,134.116996765137,26.0200004577637,1.43704426288605,-0.302460759878159,0.679712653160095,0.0,0.0,0.811929047107697,0.0,8.0,0.0,0.0,0.0,0.0,0.0,21.8242511749268,0.0,83.2594375610352,0.0,331.010009765625,0.0,264.883636474609,0.0,0.0,30.5363864898682,0.0,0.38981169462204,0.0,11.0,108.0,0.0518340393900871,-0.2733014523983,0.0,0.0737416818737984,-0.0342837981879711,0.0,1.0,0.0,9.17886257171631,0.0,0.0,0.0,0.0,0.0,0.186546847224236,0.0,0.0,355.981018066406,0.0,0.75110000371933,0.0,2.422,0.0,144.0,0.0,0.0,87.0963439941406,0.0,61.0642471313477,0.0,7.63888883590698,6.0,6.64324712753296,0.0,3.1640625,0.622008442878723,7.0,0.0,1.0,7.63888888888889,1.60000002384186,0.0,1.0,3.1640625,0.0,0.0833333358168602,0.0,6.11880207061768,1.6,0.0,1.65096366405487,0.0,24.7011375427246,0.0,0.0,0.0577658712863922,1.0,3.60405921936035,0.0,11.3599882125854,0.518250107765198,0.0,0.0,2.60658812522888,0.286340147256851,12.1661853790283,2.29919290542603,0.0,1.773521900177,0.0,16.3323707580566,1.29197371006012,0.0,0.0,1.20779895782471,0.0,14.3323707580566,657.628723144531,12.0,1.95425176620483,0.829344630241394,8.33237075805664,2.71106457710266,0.0,748.883422851562,0.0,0.0,0.00695415772497654,0.000866066780872643,0.363746374845505,990.101684570312,20.0,0.0,0.0,0.17153961956501,0.284595340490341,836.441589355469,0.177004963159561,2.45000004768372,0.0,0.0,13.2150812149048,432.028717041016,1.0,0.0,0.0,0.942234098911285,10.0,0.0,0.0,0.0153828430920839,0.61018830537796,26.02,0.151374712586403,0.0,-0.00503009604290128,0.0,12.0,0.0,0.0,0.0,0.42781001329422,-0.00247596204280853,0.0,0.282117545604706,0.5,-0.000175877154106274,0.564151227474213,0.0465419292449951,-9.36767992243404e-06,0.0,0.0,5.72343921661377,0.0,0.0,56.0,147.272918701172,0.0,0.0,0.0,1.0,-103.254737854004,0.0,0.0,0.0,0.0,0.0,8.78097438812256,-12.952600479126,9.15949249267578,14.0030794143677,12.0,10.6178750991821,0.0,21.3361797332764,5.29404306411743,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,5.73497915267944,230.532363891602,11.0,11.8500003814697,0.0,48.3604,161.628890991211,0.0,1.0,0.0,1.24029564857483,0.0,0.0,0.262891709804535,17.5837860107422,0.0,0.0,0.0,0.0277777779847383,0.431352555751801,0.0,0.0,52.7025985717773,0.0,0.0,0.0,5.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,32.8399047851562,0.0,0.0,6.4097146987915,1.00499999523163,-22.396842956543,0.0,-5.03867053985596,0.0,4.16992521286011,0.0,0.0,9.0,0.0,0.0,0.0,6.10444784164429,1.0,0.0,9.0,4.46632671356201,46.0,17.076904296875,0.0,0.0,0.0,1.0,3.73552012443542,0.106728918850422,0.0,0.0,0.0,0.0,0.0,0.0,2.64982986450195,0.0,0.0,0.0,0.0,0.56175422668457,2.07697582244873,0.314661234617233,0.0,1.44570577144623,0.331264495849609,0.870695114135742,112.086997032166,12.5299997329712,0.589255630970001,-0.388844400644302,0.273924201726913,0.0,0.0,0.333333343267441,0.0,5.0,1.0,0.0,1.0,0.0,1.0,31.6969757080078,0.16666667163372,112.39900970459,0.0,252.009994506836,0.0833333358168602,217.264892578125,0.0,0.0,29.4686241149902,0.0,0.323588132858276,0.0,6.0,79.0,0.087630569934845,-0.220687374472618,0.0,0.0826685503125191,-0.0496485605835915,0.0,1.0,1.0,10.6616563796997,0.0,0.0,0.0,0.0,0.0,0.205819115042686,0.0,0.0,286.872863769531,0.0,1.01489996910095,0.0,1.7579,0.0,87.0,0.0,1.0,68.6468353271484,0.0,46.8172035217285,0.0,5.76000022888184,5.0,4.34914398193359,0.0,2.31952667236328,0.333333343267441,5.0,0.0,1.0,5.76,1.27999997138977,0.0,1.0,2.31952662721893,0.0,0.0833333358168602,0.0,5.07945680618286,0.996539792387543,0.0,1.0,0.0,20.216344833374,0.0,0.0,0.0994977280497551,0.0,3.13198447227478,0.0,9.77446937561035,0.425363212823868,0.0,0.0,2.23265886306763,0.24199153482914,10.6641836166382,1.55109667778015,0.1,1.3380241394043,0.0,10.3320922851562,0.70710676908493,0.0,0.0,0.860139191150665,0.0,9.66418361663818,410.767578125,10.0,0.916666686534882,0.491639584302902,5.66418409347534,0.942809045314789,0.0,464.388854980469,0.0,1.0,0.362268000841141,0.0565185844898224,0.172737121582031,490.266815185547,17.0,0.0,0.0,0.0783464834094048,0.276117414236069,399.434936523438,0.156108051538467,2.23000001907349,0.0,0.288675129413605,9.16506958007812,189.687911987305,1.0,0.16666667163372,0.0,0.900502264499664,6.0,0.0,0.0,0.17878982424736,0.676411867141724,12.53,0.268728733062744,0.0,-0.0882934257388115,0.0,10.0,0.0,0.0,1.0,0.461313456296921,-0.00176034099422395,0.0,0.294627815485001,0.400000005960464,0.000579445681069046,1.03002202510834,0.0428543090820312,7.68957906984724e-05,0.0,0.0,4.49634981155396,0.0,0.0,46.0,103.085418701172,0.0,0.0,0.0,0.666666686534882,-70.3043365478516,0.0,0.0,0.0,0.0,0.0,6.94562911987305,-15.8165340423584,8.1713809967041,15.9974184036255,10.0,6.08555364608765,0.0,18.1013412475586,0.324019610881805,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.11977910995483,215.484420776367,6.0,11.9967775344849,0.0,35.135,146.960556030273,0.0,0.0,0.0,1.19293653964996,0.0,0.0,0.179558381438255,13.6520900726318,0.0,0.0,0.0,0.0277777779847383,0.538754999637604,0.0,0.0,39.464900970459,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,39.6291999816895,0.0,0.0,1.89190638065338,1.08800005912781,-11.3329610824585,3.0,-5.36963033676147,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,3.0,1.41421353816986,6.0,42.8963813781738,0.0,0.0,1.0,0.0,0.70710676908493,0.116314359009266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.801995575428009,0.0,0.0,0.0,0.0,0.0,0.554946601390839,43.019998550415,0.0,0.0,-0.25181770324707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.9698371887207,0.0,57.5939674377441,0.0,19.0100002288818,0.0,89.1654739379883,0.0,0.0,30.1223907470703,0.0,0.407641172409058,0.0,0.0,6.0,0.0,-0.116575188934803,0.0,0.0,-0.0552340820431709,0.0,0.0,0.0,4.48262119293213,0.0,0.0,0.0,0.0,0.0,0.566980123519897,0.0,0.0,254.824783325195,0.0,0.543099999427795,0.0,1.0994,2.0,4.0,0.0,0.0,57.5866889953613,0.0,16.468355178833,0.0,3.0,2.0,4.02236890792847,0.0,2.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.66242146492004,0.0,0.0,0.0,0.0,6.07737922668457,0.0,0.0,0.182715907692909,0.0,0.626466155052185,0.0,4.50204420089722,0.655269145965576,0.0,0.0,0.154303357005119,0.325145691633224,2.58178520202637,0.615145206451416,0.0,0.0,0.0,1.58178508281708,0.0,1.0,0.0,0.0,0.0,0.0,36.8776245117188,2.0,0.0,0.0,0.0,0.0,0.0,25.1212348937988,0.0,0.0,4.45256942427363e-10,2.35348296406812e-10,0.0,10.5563592910767,6.0,0.0,0.0,0.0,0.256140738725662,0.0,0.329684108495712,1.57000005245209,0.0,0.0,0.785393536090851,0.0,0.0,0.0,0.0,0.817284107208252,0.0,0.0,0.0,0.0702685862779617,0.592358827590942,0.0,0.0,0.0,-0.0280794370919466,0.0,2.0,0.0,1.0,0.0,0.169399827718735,-0.00705485558137298,0.0,0.0,0.5,0.0,0.294957607984543,0.0413756333291531,0.0,0.0,0.0,1.27676117420197,0.0,0.0,6.0,127.100326538086,0.0,0.0,0.0,1.0,-36.3475189208984,0.0,0.0,0.0,1.0,0.0,0.0,-17.2216892242432,3.85553574562073,19.0001316070557,2.0,0.0,0.0,2.67729997634888,9.80947208404541,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.7268283367157,184.694290161133,2.0,11.9978256225586,0.0,11.305,52.8179550170898,0.0,0.0,0.0,2.02424478530884,2.0,0.0,0.0,12.9007005691528,0.0,0.0,0.0,0.0,0.752966582775116,1.0,0.0,10.1890001296997,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,53.9133453369141,0.0,0.0,11.8794393539429,4.46000003814697,-50.4431648254395,3.0,-3.93377780914307,0.0,5.0,0.0,,25.0,0.0,,0.0,12.723614692688,3.0,5.04674816131592,16.0,7.03171062469482,84.0,2.48599767684937,,0.0,3.97268962860107,2.0,8.38072967529297,0.0809597671031952,0.0,0.0,1.0,,9.26410293579102,7.0,4.80670404434204,,0.0,0.0,5.76183605194092,0.582756280899048,3.95738744735718,2.54504346847534,,3.03390645980835,3.04190325737,0.968703031539917,196.163994789124,20.2299995422363,1.39334714412689,-0.359840601682663,4.01235008239746,0.0,0.0,0.768928706645966,2.0,3.0,0.0,0.25,0.0,,0.0,9.36269092559814,0.0,319.353179931641,,1360.01000976562,0.0,491.031311035156,,0.0,18.9706420898438,,0.195744723081589,0.0,6.0,154.0,0.020833333954215,-0.183145433664322,0.0,0.050983615219593,-0.0142824789509177,,4.0,0.0,26.236967086792,,0.0,,0.0,0.0,0.376787781715393,0.0,0.0,515.448547363281,0.0,4.00790023803711,0.0,4.2956,0.0,392.0,,7.0,221.513473510742,0.0,207.255569458008,0.0,14.0625,6.0,6.02222871780396,0.0,4.34911251068115,3.44887828826904,2.0,,1.0,14.0625,3.25,0.577350258827209,1.0,4.3491124260355,,0.843189537525177,0.0,11.6019144058228,3.25,0.235702261328697,3.53277564048767,,43.2050323486328,,3.88393425941467,0.0178401116281748,1.0,5.8783073425293,0.0,16.7744693756104,0.37735390663147,0.0,1.0,6.70864915847778,0.302158802747726,16.3320922851562,3.58947730064392,0.125,2.8702826499939,0.0,26.6641845703125,4.23766851425171,0.0,,1.92223536968231,0.0,26.3283672332764,1162.05151367188,16.0,6.63111352920532,1.46375644207001,27.3246440887451,9.66980648040771,0.0,1343.06982421875,,2.0,1.08292472362518,0.0911595746874809,0.662971496582031,1959.61437988281,40.0,,,0.305070132017136,0.205011203885078,1870.52038574219,0.232796147465706,3.0,,0.0,37.5613098144531,1646.66882324219,0.0,0.0,0.0,0.982159912586212,6.0,0.0,,0.0542099289596081,0.804255306720734,20.23,0.0555555559694767,0.0,-0.022729180753231,,16.0,0.0,0.0,0.0,0.752488732337952,0.00218277052044868,,0.16666667163372,0.333333343267441,-0.00586500903591514,16.0632629394531,0.021865077316761,0.00385320861823857,0.0,0.0,7.20703744888306,,,84.0,102.729026794434,,0.0,,0.5,-96.1167831420898,,,0.0,0.0,0.0,0.5,-7.49560499191284,10.7237062454224,15.9949188232422,16.0,5.11154460906982,0.0,77.4554672241211,0.674640536308289,0.0,1.0,0.0,1.41421353816986,,0.0,,6.0,0.0,6.2446436882019,422.082214355469,7.0,11.8900003433228,0.0,70.2438,394.914520263672,0.0,1.0,1.0,1.33689796924591,0.0,0.0,2.86690592765808,11.4750375747681,,,0.5,0.465287566184998,0.3845494389534,0.0,2.0,72.6567001342773,0.144337564706802,,,5.0,,,0.0,
-InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,0.0,173.399490356445,0.0,0.0,18.0419311523438,2.8840000629425,-238.502563476562,0.0,-20.9095268249512,0.0,5.70043992996216,0.0,0.0,58.0,0.0,0.0,0.0,17.4134845733643,8.0,0.0,26.0,12.7540197372437,158.0,7.17366075515747,0.0,2.0,0.0,0.0,11.9073858261108,0.175849720835686,0.0,0.0,0.0,0.0,0.0,0.0,11.6396503448486,0.0,0.0,0.0,0.0,0.523402154445648,10.9224720001221,2.29503870010376,0.0,10.1002359390259,3.74004077911377,0.811855494976044,320.261991500854,34.1399993896484,7.91218423843384,-0.293625175952911,5.36875486373901,0.0,0.0,6.62304544448853,0.0,14.0,0.0,0.0,0.0,0.0,0.0,72.5641479492188,0.0,114.829467773438,0.0,1375.02001953125,0.0,892.810119628906,0.0,0.0,58.8779792785645,0.0,0.411547631025314,0.0,11.0,500.0,0.141901090741158,-0.566063702106476,0.0,0.263590276241302,-0.0496268235146999,0.0,2.0,2.0,17.2208976745605,0.0,0.142857149243355,0.0,0.0,0.0,0.0839918255805969,0.0,0.0,576.539245605469,0.0,2.29620003700256,0.0,5.2626,0.0,1377.0,0.0,0.0,247.935684204102,0.0,341.023468017578,0.0,16.9094696044922,11.0,17.30837059021,0.0,6.25,1.69578456878662,4.0,0.0,2.0,16.9094693028096,2.29362869262695,0.0,2.0,6.25,0.0,0.754972636699677,0.0,13.8994007110596,2.29362880886427,0.0,25.6713905334473,0.0,53.1791038513184,0.0,0.0,0.111791357398033,0.0,8.87833309173584,4.0,27.5489387512207,0.50713038444519,0.0,0.0,7.15392780303955,0.199969783425331,31.6641845703125,3.60784125328064,0.0,5.9295802116394,0.0,49.328369140625,5.4715256690979,0.0,0.0,4.77788686752319,0.0,60.6567344665527,2527.49169921875,31.0,10.4888219833374,3.78488421440125,59.3209190368652,17.8303298950195,0.0,3216.98950195312,0.0,0.0,0.155359640717506,0.00861103180795908,2.50413107872009,5078.75244140625,40.0,0.0,0.0,1.79771137237549,0.343564391136169,5863.98095703125,0.126797273755074,3.88000011444092,0.0,0.0,54.294246673584,5287.232421875,2.0,0.0,0.0,0.888208627700806,10.0,0.0,0.0,0.261925518512726,0.588452398777008,34.14,0.351851850748062,0.0,-0.0587289072573185,0.0,31.0,0.0,8.0,0.0,0.809387564659119,-0.0845136046409607,0.0,0.775404095649719,0.454545468091965,0.00877221021801233,5.27253437042236,0.0410798117518425,0.0161082707345486,0.0,0.0,14.2787313461304,0.0,0.0,158.0,267.136962890625,0.0,2.0,0.0,0.833333313465118,-367.433868408203,0.0,0.0,0.0,0.0,0.0,15.2157716751099,-32.2129364013672,12.4715404510498,15.9959268569946,31.0,39.3146438598633,0.0,80.3395919799805,2.57997918128967,0.0,1.0,0.0,0.0,0.0,0.0,0.0,23.0,0.0,5.91391229629517,381.966430664062,24.0,11.8500003814697,0.0,101.685,525.376220703125,0.0,0.0,0.0,1.11452436447144,0.0,0.0,0.864859580993652,26.6650428771973,0.0,0.0,0.0,0.252060204744339,0.212748482823372,0.0,0.0,111.360397338867,0.0,0.0,0.0,10.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,12.0804452896118,0.0,0.0,7.85792303085327,2.85500001907349,-9.08910274505615,9.0,-2.76923060417175,0.0,4.16992521286011,0.0,0.0,8.0,0.0,0.0,0.0,7.11288404464722,0.0,0.16666667163372,9.0,4.34606504440308,32.0,8.51650524139404,0.0,1.0,3.60465431213379,5.0,2.8247504234314,0.0723837167024612,0.0,0.0,0.0,0.0,0.70710676908493,2.0,2.12062644958496,0.0,0.0,0.0,0.0,0.50649619102478,1.18972265720367,0.439748793840408,0.0,0.577350258827209,0.402236461639404,0.746533513069153,112.086997032166,20.2299995422363,0.288675129413605,-0.421305805444717,0.249767690896988,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,43.0606422424316,0.0,307.621673583984,0.0,604.010009765625,0.0,280.251281738281,0.0,0.0,22.254150390625,0.0,0.087069071829319,0.0,0.0,74.0,0.0,-0.0655091553926468,0.0,0.0,-0.0199590604752302,0.0,0.0,1.0,19.6777267456055,0.0,0.0,0.0,0.0,0.0,0.511703908443451,0.0,0.0,329.424987792969,0.0,-1.26059997081757,0.0,2.1951,0.0,104.0,0.0,3.0,126.665092468262,0.0,95.3004684448242,0.0,9.0,6.0,5.52012014389038,0.0,6.125,0.20412415266037,0.0,0.0,1.0,9.0,4.5,0.0,1.0,6.125,0.0,0.0,0.0,6.56009769439697,4.5,0.0,0.0,0.0,26.8842735290527,0.0,0.0,0.115603499114513,1.0,3.95518612861633,0.0,9.77446937561035,0.390562117099762,6.0,1.0,2.59907650947571,0.263893097639084,8.33209228515625,2.0736517906189,0.625,1.8014749288559,0.0,8.33209228515625,0.55258584022522,0.0,0.0,0.917309939861298,0.0,8.66418361663818,391.716217041016,8.0,0.594861328601837,0.497562438249588,6.66418409347534,0.306186228990555,0.0,381.131378173828,0.0,5.0,0.909343302249908,0.115723110735416,0.208887293934822,380.83154296875,27.0,0.0,0.0,0.0,0.215287834405899,334.722686767578,0.278763711452484,2.23000001907349,0.0,0.0,16.427547454834,226.124649047852,1.0,0.0,1.0,0.884396493434906,0.0,0.0,0.0,0.0831926763057709,0.912930905818939,20.23,0.0,0.0,-0.0340108722448349,0.0,8.0,0.0,0.0,0.0,0.68687230348587,-0.00637883879244328,0.0,0.0,0.5,-0.00116552773397416,1.58911240100861,0.0397859290242195,-4.08006890211254e-05,0.0,0.0,4.87492799758911,0.0,0.0,32.0,32.4319763183594,0.0,0.0,0.0,1.0,-24.4012184143066,0.0,0.0,0.0,0.0,0.0,4.61053943634033,-7.43446350097656,8.34881782531738,15.9979429244995,8.0,3.49413561820984,0.0,33.4779319763184,7.48652458190918,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.37945222854614,340.053649902344,0.0,11.9962921142578,0.0,40.3918,255.850051879883,0.0,1.0,1.0,1.40876221656799,7.0,0.0,0.20412415266037,14.8196868896484,0.0,0.0,0.0,0.0,0.525565028190613,0.0,0.0,35.0635986328125,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,0.0,66.4357147216797,0.0,0.0,12.1711921691895,0.644999980926514,-116.543807983398,2.0,-12.4433574676514,0.0,5.32192802429199,0.0,0.0,35.0,0.0,0.0,0.0,14.1125192642212,1.0,0.200000002980232,20.0,9.70270824432373,106.0,7.07239151000977,0.0,0.0,2.53990054130554,2.0,8.60268783569336,0.157709419727325,0.908560276031494,0.0,0.0,0.0,3.48638963699341,2.0,7.38558292388916,0.0,1.44224953651428,0.0,0.0,0.493001341819763,6.39795684814453,1.41859936714172,0.0,5.51894855499268,2.19773721694946,0.729826927185059,252.191994667053,62.7700004577637,3.77314305305481,-0.346929401159286,2.86741495132446,0.0,0.0,2.60329508781433,0.0,6.0,2.0,0.0,2.0,0.0,3.0,88.4703216552734,0.0,313.582244873047,0.0,1384.05004882812,0.0,971.138732910156,0.0,0.0430331490933895,51.3958320617676,0.0,0.216777488589287,1.0,6.0,276.0,0.146298781037331,-0.380278468132019,2.0,0.186105743050575,-0.0406022556126118,0.0,1.0,3.0,25.8241405487061,0.0,0.0,0.0,0.0,0.0,0.476910144090652,0.0,0.0,465.126678466797,0.0,0.445600003004074,0.0,1.5216,1.0,721.0,0.0,4.0,240.033920288086,0.0,421.07568359375,0.0,14.9173555374146,8.0,16.009220123291,0.0,6.40582704544067,1.24098742008209,5.0,0.0,4.0,14.9173553719008,2.97890758514404,0.0,5.0,6.40582726326743,0.0,0.310543835163116,0.0,11.8218698501587,2.97890751757707,0.0,7.18623638153076,0.0,44.937858581543,0.0,0.0,0.159809976816177,1.0,7.08599138259888,2.0,22.2144203186035,0.465034157037735,0.0,1.0,5.25204038619995,0.328253477811813,23.8553771972656,3.99523639678955,0.0909090909090909,3.92032742500305,0.0,34.2121505737305,3.07113313674927,0.0,0.0,2.98904967308044,0.0,38.8211784362793,1481.31555175781,22.0,5.35698843002319,2.18924808502197,36.3504867553711,8.27023887634277,0.0,1768.42504882812,0.0,2.0,1.49955523014069,0.123205281794071,1.25271391868591,2545.02294921875,40.0,0.0,0.0,0.684713006019592,0.161405935883522,2806.00244140625,0.12494046241045,2.55999994277954,0.0,0.0,42.6765098571777,2423.27490234375,5.0,0.0,1.0,0.8401899933815,6.0,0.0785674229264259,0.0,0.372330754995346,0.783222496509552,62.77,0.337101519107819,0.0,-0.134614482522011,0.0,22.0,0.0,0.0,0.0,1.37395572662354,-0.237602576613426,0.0,0.464726060628891,0.5,0.313766151666641,0.198559358716011,0.0522375404834747,-0.166544139385223,0.0,0.0,6.67640113830566,0.0,0.0,106.0,120.007369995117,0.0,0.0,0.0,1.0,-210.521026611328,0.0,0.0,1.0,0.0,0.0,6.98670530319214,-22.4772853851318,11.6757907867432,15.9949207305908,22.0,12.2722549438477,0.0,94.8465347290039,3.37200546264648,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,5.32110548019409,433.589630126953,8.0,11.8500003814697,0.0,73.6922,760.617736816406,0.0,2.0,1.0,1.43494558334351,2.0,0.0,0.637149393558502,28.9185466766357,0.0,0.0,0.0,0.12681370973587,0.197721540927887,0.0,0.0,81.4896011352539,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,39.0562705993652,0.0,0.0,3.43288159370422,-0.663999974727631,-41.3442764282227,5.0,-10.1426525115967,0.0,3.32192802429199,1.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,5.0,2.27005553245544,16.0,8.57612895965576,0.0,0.0,0.0,1.0,1.80209517478943,0.241836562752724,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.592740476131439,0.0,0.0322748608887196,0.0,0.0,0.0,0.662307560443878,70.0309991836548,82.129997253418,0.0,-0.356193482875824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,135.992172241211,0.0,47.6350288391113,0.0,61.0400009155273,0.0,322.144287109375,0.0,0.0,63.7604141235352,0.0,0.42173445224762,0.0,0.0,19.0,0.0,-0.446440607309341,0.0,0.0,-0.109521619975567,0.0,0.0,0.0,4.14603519439697,0.0,0.0,0.0,0.0,0.0,0.243912234902382,0.0,0.0,168.324569702148,0.0,-0.670000016689301,0.0,-1.0575,0.0,18.0,0.0,0.0,53.5524101257324,0.333333343267441,56.6896286010742,1.41421353816986,5.0,3.0,9.26070880889893,0.0,2.25,0.40824830532074,0.0,0.0,4.0,5.0,4.0,0.0,4.0,2.25,0.0,0.0,0.0,2.52456378936768,4.0,0.0,0.0,0.0,9.19596481323242,0.0,0.0,0.446877062320709,4.0,1.01228189468384,1.0,6.85443305969238,0.459867894649506,0.0,3.0,0.492944359779358,0.257286339998245,5.02445030212402,0.883233606815338,0.25,0.136718511581421,0.0,5.63310527801514,0.40824830532074,0.0,0.0,0.0,0.0,2.91345405578613,112.678321838379,4.0,0.0,0.0,0.0,0.0,0.0,98.657096862793,0.0,1.0,0.148825392127037,0.0433529056608677,0.0,85.888069152832,10.0,0.0,0.0,0.0,0.274520546197891,36.246208190918,0.208636328577995,1.12999999523163,0.0,0.0,2.6092381477356,0.0,4.0,0.0,1.0,0.553122937679291,0.0,0.0,0.0,0.128116071224213,0.57826554775238,82.13,0.0,1.0,-0.0889514610171318,0.0,4.0,0.0,0.0,0.0,0.612141609191895,0.0218615531921387,0.0,0.0,0.333333343267441,0.00303186709061265,0.448900014162064,0.0999982804059982,0.0,0.0,0.0,2.40082263946533,0.0,0.0,16.0,128.340866088867,0.0,0.0,0.0,0.5,-135.859344482422,0.0,0.0,1.0,0.0,0.0,0.0,-33.3292617797852,5.55325508117676,15.9979429244995,4.0,0.0,1.0,6.35770225524902,4.2451810836792,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0774974822998,175.975891113281,5.0,11.9969720840454,0.0,17.6786,186.284942626953,0.0,4.0,1.0,1.29652059078217,0.0,0.0,0.0559016987681389,30.4311504364014,0.0,0.0,0.0,0.0,0.316656291484833,0.0,0.0,16.2616004943848,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,78.6785202026367,0.0,0.0,17.5074901580811,0.569999992847443,-121.701713562012,2.0,-19.1570167541504,1.17598414421082,5.0,0.0,0.0,17.0,0.0,0.0,0.0,10.7946825027466,0.0,0.0,16.0,7.89897966384888,84.0,9.08043003082275,0.0,0.0,0.0,6.0,6.94010877609253,0.107248842716217,0.0,0.0,0.0,0.0,0.0,0.0,4.67423439025879,0.0,0.0,0.0,0.0,0.588958144187927,3.44684481620789,0.33905890583992,0.0,2.67354035377502,0.359042286872864,0.988411009311676,208.127994537354,43.5200004577637,1.79911375045776,-0.391443938016891,0.391287118196487,0.0,0.0,1.19570577144623,0.0,6.0,4.0,0.0,2.0,0.0,2.0,96.714225769043,0.333333343267441,216.000915527344,0.0,784.039978027344,0.235702261328697,802.990051269531,,0.0,60.9581184387207,0.0,0.291955649852753,0.0,6.0,280.0,0.0758903026580811,-0.451603591442108,0.0,0.0782360136508942,-0.0710867270827293,0.0,2.0,2.0,22.9688987731934,0.0,0.0,,0.0,0.0,0.310710489749908,0.0,0.0,422.408050537109,0.0,-0.160999998450279,0.0,1.2418,0.0,509.0,0.0,4.0,190.80940246582,0.0,295.148315429688,0.0,11.1111106872559,10.0,12.4877014160156,0.0,5.10416650772095,0.816496610641479,4.0,0.0,4.0,11.1111111111111,3.76923084259033,0.0,4.0,5.10416666666667,,0.0,0.0,8.92552185058594,2.83111111111111,0.0,1.53261888027191,,33.6631011962891,0.0,0.0,0.186303362250328,0.0,5.48871374130249,0.0,19.0978755950928,0.398881435394287,0.0,0.0,4.00755071640015,0.123990185558796,20.6567363739014,2.17075705528259,0.333333333333333,2.14869022369385,0.0,20.6567363739014,1.10172760486603,0.0,0.0,1.22457730770111,0.0,20.5414905548096,714.406616210938,18.0,1.40824830532074,0.797466158866882,17.1028366088867,1.83155286312103,0.0,814.649597167969,0.0,6.0,0.510223031044006,0.029143126681447,0.427195847034454,889.694152832031,30.0,0.0,0.0,0.23789669573307,0.385150015354156,830.741027832031,0.0680282711982727,2.33999991416931,,0.577350258827209,40.8571472167969,705.812133789062,2.0,0.40824830532074,0.0,0.813696622848511,6.0,0.0,0.0,0.666455984115601,0.708044350147247,43.52,0.25,0.0,-0.286281794309616,0.0,18.0,0.0,0.0,4.0,1.09521901607513,-0.177387833595276,0.0,0.353553384542465,0.5,0.11322183907032,0.0259210001677275,0.0463386289775372,0.119487747550011,0.0,0.0,14.8265104293823,0.0,0.0,84.0,151.560668945312,0.0,0.0,0.0,1.0,-234.437484741211,0.0,0.0,0.0,0.0,0.0,7.43807697296143,-36.9027061462402,8.2209587097168,15.9989681243896,18.0,10.8086843490601,0.0,74.7860336303711,0.128363832831383,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.70726680755615,367.561584472656,8.0,11.996711730957,0.0,56.912,568.552612304688,0.0,0.0,0.0,1.29855012893677,0.0,0.0,0.371785014867783,24.0554141998291,0.0,0.0,0.0,0.0,0.239195823669434,0.0,0.0,61.7322006225586,0.0,0.0,0.0,9.0,0.0,,0.0,0.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,18.6845455169678,0.0,0.0,4.02567195892334,-1.20700001716614,-14.634955406189,6.0,-4.66304874420166,0.0,3.58496260643005,1.0,0.0,4.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,6.0,2.80806040763855,20.0,14.9524297714233,0.0,0.0,1.15470051765442,2.0,1.92166829109192,0.280887871980667,0.0,0.0,0.0,0.0,0.0,1.0,1.39384686946869,0.0,0.0,0.0,0.0,0.542772173881531,0.288675129413605,0.148442402482033,0.0,0.0,0.0430331490933895,0.491822421550751,80.0459985733032,46.3300018310547,0.0,-0.361410588026047,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,73.0843124389648,0.0,124.955474853516,0.0,139.029998779297,0.0,208.062057495117,0.0,0.0,32.8107681274414,0.0,0.264797866344452,1.0,0.0,29.0,0.0,-0.207406967878342,0.0,0.0,-0.0660848468542099,0.0,0.0,0.0,9.70365619659424,0.0,0.0,0.0,0.0,0.0,0.4535111784935,0.0,0.0,192.549911499023,0.0,-0.94650000333786,0.0,-0.6616,0.0,31.0,0.0,2.0,51.8769950866699,0.0,40.6334495544434,0.0,6.0,4.0,4.05261421203613,1.0,3.20000004768372,0.288675129413605,0.0,0.0,3.0,6.0,3.0,0.0,3.0,3.2,0.0,0.0,0.0,3.7172691822052,3.0,0.0,0.0,0.0,13.6163444519043,0.0,0.0,0.275131374597549,1.0,1.77543461322784,0.0,7.49444532394409,0.455678075551987,0.0,0.0,0.935856580734253,0.324231773614883,6.02445030212402,1.30525076389313,0.4,0.500542044639587,0.0,6.05202198028564,0.577350258827209,0.0,0.0,0.0745356008410454,0.0,5.0517430305481,172.325439453125,5.0,0.288675129413605,0.0,1.33209192752838,0.0,0.0,158.43928527832,0.0,2.0,0.592693269252777,0.14722840487957,0.0,145.985885620117,14.0,0.0,0.0,0.0,0.146404847502708,90.6749114990234,0.258777588605881,1.46000003814697,0.0,0.0,4.81192207336426,17.6913776397705,3.0,0.0,0.0,0.724868595600128,0.0,0.0,0.0,0.191675037145615,0.735202133655548,46.33,0.0,0.0,-0.126619562506676,0.0,5.0,0.0,1.0,0.0,0.575858294963837,0.0494062379002571,0.0,0.0,0.5,-0.0129287652671337,0.895862221717834,0.057433757930994,-0.00569543149322271,0.0,0.0,2.1277277469635,0.0,0.0,20.0,70.3393783569336,0.0,1.0,0.0,1.0,-55.0943870544434,0.0,0.0,0.0,0.0,0.0,0.5,-17.5543975830078,6.63375473022461,16.0059242248535,5.0,0.0,0.0,10.4836330413818,3.65405464172363,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.48014998435974,195.294845581055,4.0,11.9888429641724,0.0,22.6314,152.967666625977,0.0,1.0,0.0,1.45196139812469,2.0,0.0,0.105409257113934,15.2563714981079,0.0,0.0,0.0,0.0,0.361595064401627,0.0,0.0,24.0685005187988,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,0.0,152.360626220703,0.0,0.0,13.8570346832275,-0.216000005602837,-220.202178955078,5.0,-23.5411396026611,0.0,5.24792766571045,1.0,0.0,33.0,0.0,0.0,0.0,14.2591485977173,2.0,0.0,19.0,8.77100372314453,102.0,2.41375732421875,0.0,0.0,1.64560854434967,3.0,9.11066246032715,0.322378873825073,0.0,0.0,0.0,0.0,0.918299555778503,1.0,6.72455835342407,0.0,0.0,0.0,0.0,0.541041076183319,5.2823429107666,2.22471976280212,0.0,4.24597978591919,2.94812321662903,0.832484781742096,286.268997192383,111.059997558594,2.91572117805481,-0.290040284395218,3.5958423614502,0.0,0.0,2.3995349407196,0.0,8.0,1.0,0.0,0.0,0.0,0.0,164.280227661133,0.0,71.7480926513672,2.0,747.070007324219,0.0,851.342041015625,0.0,0.0,60.8688621520996,0.0,0.4390988945961,0.0,11.0,240.0,0.0486111119389534,-0.634616315364838,0.0,0.0879636183381081,-0.06784488260746,0.0,2.0,0.0,26.5036907196045,0.0,1.30139529705048,0.0,0.0,0.0,0.256800264120102,0.0,0.0,424.773895263672,0.0,0.0452000014483929,0.0,3.4424,0.0,630.0,0.0,2.0,194.624130249023,0.0,281.284362792969,0.0,15.3900003433228,8.0,12.3139133453369,0.0,5.41311120986938,2.9243700504303,6.0,0.0,5.0,15.39,3.02958583831787,0.492799282073975,5.0,5.41311134235172,0.0,0.789851784706116,0.0,11.1157712936401,3.02958579881657,0.201184466481209,3.96540641784668,0.0,39.8963088989258,0.0,0.0,0.278888165950775,1.0,7.34200096130371,0.0,34.7133712768555,0.432103395462036,0.0,0.0,6.17821025848389,0.260241717100143,37.3484191894531,3.60617876052856,0.15,4.41410636901855,0.0,44.1635322570801,4.78191518783569,0.0,0.0,2.95358514785767,0.0,46.6720008850098,1779.25756835938,20.0,7.21552610397339,2.08060169219971,46.502368927002,9.8835391998291,0.0,2105.9287109375,0.0,3.0,0.527045071125031,0.038034476339817,1.38348722457886,3148.51123046875,32.0,0.0,0.0,0.927955090999603,0.276292860507965,3249.5712890625,0.165305271744728,2.00999999046326,0.0,0.0,42.0913047790527,2841.99560546875,5.0,0.0,0.0,0.721111834049225,10.0,0.0,0.0,0.327840328216553,0.5609011054039,111.06,0.138888895511627,0.0,-0.119722232222557,0.0,20.0,0.0,0.0,0.0,0.810653328895569,-0.0148145323619246,0.0,0.230348020792007,0.5,-0.00402208371087909,0.00204304000362754,0.0354883447289467,0.0249638855457306,0.0,4.0,9.72381114959717,0.0,0.0,102.0,258.653015136719,0.0,4.0,0.0,1.0,-373.823333740234,0.0,0.0,0.0,0.0,0.0,7.25204372406006,-39.9643058776855,12.8143854141235,31.9751644134521,20.0,12.1917543411255,0.0,74.4296035766602,0.265892773866653,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,6.77820587158203,330.401092529297,17.0,11.9989995956421,0.0,73.1364,477.518676757812,0.0,1.0,0.0,1.22994482517242,2.0,0.0,1.17948949337006,20.9045543670654,0.0,0.0,0.0928137898445129,0.266069859266281,0.155511260032654,0.0,0.0,77.581901550293,0.0267930347472429,0.0,0.0,7.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,262.637084960938,0.0,0.0,10.776068687439,4.05600023269653,-275.322296142578,5.0,-26.3468112945557,0.0,5.24792766571045,0.0,0.0,28.0,0.0,0.0,0.0,14.0436058044434,2.0,0.0,19.0,8.8760290145874,98.0,8.82912158966064,0.0,1.0,0.0,3.0,8.93171310424805,0.306619226932526,0.0,0.0,0.0,0.0,0.0,0.0,6.13676261901855,0.0,0.0,0.0,0.0,0.488753169775009,5.08907318115234,2.37673115730286,0.0,4.08747339248657,3.64608716964722,0.674894511699677,345.418991088867,0.0,2.3177433013916,-0.144389227032661,4.33341360092163,0.0,0.0,1.95164883136749,1.0,10.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,-165.710800170898,0.0,499.049987792969,0.0,677.854797363281,0.0,0.0,56.5313148498535,0.0,0.628135502338409,0.0,12.0,290.0,0.0555555559694767,-0.658474028110504,0.0,0.095069095492363,-0.0630123019218445,0.0,4.0,1.0,11.9388628005981,0.0,0.0,0.0,0.0,0.0,0.441266179084778,0.0,0.0,646.623291015625,0.0,4.80690002441406,0.0,6.4955,0.0,678.0,0.0,1.0,155.484619140625,0.0,162.994430541992,0.0,15.3900003433228,10.0,10.2076559066772,0.0,6.18549346923828,2.37293410301208,8.0,0.0,0.0,15.39,3.98615908622742,0.288675129413605,0.0,6.18549346016647,0.0,0.38490018248558,0.0,13.3656196594238,3.98615916955017,0.0962250456213951,3.34162521362305,0.0,41.5411376953125,0.0,1.99053585529327,0.0,0.0,7.34349346160889,0.0,57.5637664794922,0.495589077472687,0.0,0.0,7.31953859329224,0.20881924033165,29.7586860656738,2.25025057792664,0.15,3.8926100730896,0.0,65.800422668457,3.20785856246948,0.0,0.0,2.88878059387207,0.0,47.5173721313477,1673.93530273438,20.0,5.42788887023926,1.95020616054535,55.3243217468262,7.53105354309082,0.0,1946.03723144531,0.0,3.0,1.69161534309387,0.156978890299797,1.02205514907837,2693.67822265625,28.0,0.0,0.0,0.878574252128601,0.225651398301125,2666.55395507812,0.265073329210281,2.45000004768372,0.0,0.0,30.7460689544678,2458.00244140625,0.0,0.0,0.0,1.0,12.0,0.0,0.0,0.181655734777451,0.371864497661591,0.0,0.16666667163372,0.0,-0.0869998782873154,0.0,20.0,0.0,0.0,0.0,0.389825314283371,-0.0154476864263415,0.0,0.262891709804535,0.5,0.012772997841239,23.1062870025635,0.0244131200015545,0.0449863858520985,0.0,0.0,6.83420276641846,0.0,0.0,98.0,406.167053222656,0.0,0.0,0.0,1.0,-425.78466796875,0.0,0.0,0.0,5.0,0.0,8.69190216064453,-40.7452239990234,13.3603820800781,34.9729804992676,20.0,15.6241292953491,0.0,67.5369262695312,0.0,0.0,1.0,0.0,2.30940103530884,0.0,0.0,0.0,12.0,0.0,6.19721698760986,240.456253051758,6.0,11.9985179901123,0.0,85.037,252.07014465332,0.0,0.0,0.0,1.42560839653015,2.0,0.0,2.48497605323792,15.7860927581787,0.0,0.0,0.420848786830902,0.326477825641632,0.124397866427898,0.0,0.0,93.4157028198242,0.105212196707726,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,50.8782730102539,0.0,0.0,2.42800378799438,1.93299996852875,-14.064793586731,4.0,-5.20389080047607,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,4.0,1.73205077648163,12.0,28.8183193206787,0.0,0.0,0.0,0.0,1.73205077648163,0.201657861471176,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.799564301967621,0.0,0.0,0.0,0.0,0.0,0.725713610649109,94.9279975891113,0.0,0.0,-0.148938372731209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-65.9180068969727,0.0,13.0200004577637,0.0,79.5407104492188,0.0,0.0,28.557243347168,0.0,0.614547491073608,0.0,0.0,9.0,0.0,-0.169885560870171,0.0,0.0,-0.0628566592931747,0.0,0.0,0.0,3.0264139175415,0.0,0.0,0.0,0.0,0.0,0.650701820850372,0.0,0.0,287.732177734375,0.0,1.68799996376038,0.0,1.9352,2.0,9.0,0.0,0.0,31.9115390777588,0.0,8.82162857055664,0.0,4.0,2.0,3.01294708251953,0.0,1.33333337306976,0.577350258827209,0.0,0.0,0.0,4.0,,0.0,0.0,1.33333333333333,0.0,0.0,0.0,3.47489356994629,0.0,0.0,0.0,0.0,9.21358585357666,0.0,0.0,0.0,0.0,1.48744678497314,1.0,19.4255065917969,0.570684134960175,0.0,0.0,1.44464087486267,0.390500366687775,6.90347480773926,0.948136329650879,0.0,0.0,0.0,14.6162281036377,0.0,1.0,0.0,0.0,0.0,0.0,162.377029418945,3.0,0.0,0.0,0.0,0.0,0.0,136.303680419922,0.0,0.0,8.63997096089975e-10,3.55846685451411e-10,0.0,101.137573242188,6.0,0.0,0.0,0.0,0.207124724984169,0.0,0.589040040969849,1.46000003814697,0.0,0.0,1.40311598777771,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0571735762059689,0.385452479124069,0.0,0.0,0.0,-0.0317894145846367,0.0,3.0,0.0,0.0,0.0,0.10655452311039,0.00320262531749904,0.0,0.0,0.5,0.0,2.84934401512146,0.0363927260041237,0.0,0.0,0.0,1.47986733913422,0.0,0.0,12.0,176.825103759766,0.0,0.0,0.0,1.0,-48.8815460205078,0.0,0.0,0.0,2.0,0.0,0.0,-18.0858840942383,7.83088684082031,34.9701538085938,3.0,0.0,0.0,3.83111977577209,23.1741695404053,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.76896047592163,110.907089233398,2.0,11.998706817627,0.0,20.846,30.6591644287109,0.0,0.0,0.0,2.02095031738281,2.0,0.0,0.454568654298782,10.4713592529297,0.0,0.0,0.0,0.0,0.398324877023697,0.0,0.0,20.460599899292,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,51.9137954711914,0.0,0.0,6.02519130706787,1.08200001716614,-31.9508266448975,0.0,-7.28965282440186,0.0,4.16992521286011,1.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,1.0,0.0,9.0,4.19837713241577,42.0,17.1208877563477,0.0,0.0,1.14471423625946,0.0,3.87279200553894,0.074270598590374,0.0,0.0,0.0,0.0,1.5,1.0,2.86036610603333,0.0,0.0,0.0,0.0,0.495492368936539,1.81676292419434,0.626712560653687,0.0,1.33160018920898,0.5552698969841,0.629954278469086,133.536996841431,26.0200004577637,0.504473328590393,-0.336401283740997,0.69042432308197,0.0,0.0,0.0680413842201233,0.0,5.0,0.0,0.0,0.0,1.0,0.0,34.8716773986816,0.0,31.8705081939697,0.0,217.020004272461,0.0,208.364929199219,0.0,0.0,32.7854766845703,0.0,0.452931135892868,0.0,6.0,67.0,0.0240562614053488,-0.278760671615601,0.0,0.0652223899960518,-0.0635998770594597,0.0,3.0,0.0,8.50565624237061,0.0,0.0,0.0,0.0,0.0,0.136465340852737,0.0,0.0,303.680267333984,0.0,1.02180004119873,0.0,2.2306,0.0,84.0,0.0,1.0,62.7036170959473,0.0,38.5915222167969,0.0,7.11111116409302,5.0,3.80993294715881,0.0,2.72222232818604,0.760079681873322,3.0,0.0,1.0,7.11111111111111,1.70414197444916,0.0,1.0,2.72222222222222,0.0,0.16666667163372,0.0,5.94329452514648,1.70414201183432,0.0,1.65096366405487,0.0,20.9343433380127,0.0,0.0,0.103002451360226,1.0,3.09365582466125,0.0,17.0727424621582,0.519956469535828,0.0,0.0,2.43734574317932,0.399957120418549,11.1179227828979,2.40981817245483,0.0,1.47638130187988,0.0,16.2358455657959,1.47827804088593,0.0,0.0,0.791878700256348,0.0,14.4020309448242,508.080657958984,9.0,1.55802857875824,0.556764721870422,8.56019496917725,2.07593297958374,0.0,550.556274414062,0.0,0.0,0.100562371313572,0.016690319404006,0.157722011208534,689.138488769531,17.0,0.0,0.0,0.0138888889923692,0.187514409422874,527.331237792969,0.201653018593788,2.00999999046326,0.0,0.0,9.06584930419922,186.023178100586,1.0,0.0,0.0,0.896997570991516,6.0,0.0,0.0,0.0420913361012936,0.54706883430481,26.02,0.0680413842201233,0.0,-0.0126595860347152,0.0,9.0,0.0,0.0,0.0,0.336698621511459,-0.000765896809753031,0.0,0.20412415266037,0.400000005960464,-0.0187067035585642,1.04407525062561,0.0332404375076294,0.0152538828551769,0.0,0.0,3.51481056213379,0.0,0.0,42.0,153.340713500977,0.0,0.0,0.0,0.666666686534882,-94.3749694824219,0.0,0.0,0.0,1.0,0.0,1.65096366405487,-21.5318603515625,8.62907695770264,34.9688529968262,9.0,5.85380077362061,0.0,15.9428091049194,3.12268447875977,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.96118974685669,185.211227416992,7.0,11.9935121536255,0.0,40.6014,113.989967346191,0.0,1.0,0.0,1.15191423892975,0.0,0.0,0.416653126478195,11.2536144256592,0.0,0.0,0.0,0.0481125228106976,0.490968286991119,0.0,0.0,43.5037994384766,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0,93.322265625,0.0,0.0,13.9811811447144,4.05200004577637,-126.356201171875,6.0,-16.2684001922607,0.0,5.32192802429199,0.0,0.0,30.0,0.0,0.0,0.0,14.5351696014404,4.0,0.200000002980232,20.0,9.65139675140381,98.0,9.70297145843506,0.0,0.0,4.84388399124146,4.0,8.18410968780518,0.108995750546455,0.0,0.0,2.0,0.0,3.15561699867249,2.0,6.82477712631226,0.0,0.0,0.0,0.0,0.406282842159271,5.39936637878418,1.16005635261536,0.0,4.36243915557861,1.74711382389069,0.878959596157074,248.195993423462,40.4599990844727,2.51379179954529,-0.361398875713348,2.00142669677734,0.0,0.0,1.64876699447632,0.0,10.0,2.0,0.0,0.0,0.0,2.0,114.500183105469,0.0,209.861770629883,0.0,1301.02001953125,0.0,744.030700683594,0.0,0.0,54.1791763305664,0.0,0.309048175811768,0.0,12.0,340.0,0.0555555559694767,-0.418444156646729,0.0,0.0526229776442051,-0.053874809294939,0.0,4.0,0.0,21.8641395568848,0.0,0.0909090936183929,0.0,0.0,0.0,0.496287822723389,0.0,0.0,435.014801025391,0.0,1.97979998588562,0.0,4.8286,0.0,814.0,0.0,2.0,208.644439697266,0.0,282.499786376953,0.0,16.3718814849854,11.0,13.503870010376,0.0,7.85204076766968,1.18284916877747,8.0,0.0,2.0,16.3718820861678,4.25,0.0,2.0,7.85204081632653,0.0,0.191638320684433,0.0,11.9274425506592,4.25,0.0,5.00828838348389,0.0,46.6198616027832,0.0,0.0,0.208365887403488,2.0,6.96126842498779,2.0,21.5489387512207,0.361875385046005,2.0,2.0,4.75796175003052,0.197119042277336,21.6641845703125,2.75595688819885,0.19047619047619,3.50291633605957,0.0,29.3283672332764,2.7227041721344,0.0,0.0,2.50871586799622,0.0,31.3283672332764,1395.02160644531,21.0,4.2030177116394,1.6406888961792,28.6641845703125,5.70888519287109,0.0,1598.05151367188,0.0,4.0,1.30027365684509,0.093001700937748,0.743891835212708,2143.703125,40.0,0.0,0.0,0.425686538219452,0.282409459352493,2271.841796875,0.160849094390869,3.22000002861023,0.0,0.0,43.8413848876953,2004.98266601562,0.0,0.0,0.0,0.791634082794189,12.0,0.0,0.0,0.112795472145081,0.690951824188232,40.46,0.16666667163372,0.0,-0.0354328788816929,0.0,21.0,0.0,0.0,0.0,0.935532927513123,-0.0208534728735685,0.0,0.262891709804535,0.454545468091965,-0.00503200432285666,3.9196081161499,0.0447197295725346,-0.00484115490689874,0.0,0.0,9.92495059967041,0.0,0.0,98.0,169.826599121094,0.0,0.0,0.0,0.833333313465118,-229.941329956055,0.0,0.0,0.0,0.0,0.0,12.1977014541626,-29.6050148010254,11.5337781906128,15.9959239959717,21.0,21.1690063476562,0.0,93.3886108398438,3.4302122592926,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.86094284057617,379.688385009766,16.0,11.8500003814697,0.0,83.6096,514.08935546875,0.0,2.0,2.0,1.26444602012634,6.0,0.0,0.492514550685883,24.574161529541,0.0,0.0,0.0,0.090175561606884,0.266177982091904,0.0,0.0,91.2618026733398,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.0,37.872386932373,0.0,0.0,8.96977519989014,0.882000029087067,-33.8517761230469,4.0,-5.1024694442749,0.0,4.32192802429199,1.0,0.0,9.0,0.0,0.0,0.0,7.23420429229736,1.0,0.0,10.0,4.93185186386108,42.0,7.15169715881348,0.0,0.0,0.0,3.0,3.64626431465149,0.0898644328117371,0.0,0.0,0.0,0.0,0.0,0.0,2.69067072868347,0.0,0.0,0.0,0.0,0.525813519954681,1.96861410140991,0.219416096806526,0.0,1.51341998577118,0.255742847919464,0.73253071308136,124.101997375488,38.0499992370605,0.637136876583099,-0.271078318357468,0.218446180224419,0.0,0.0,0.348461717367172,0.0,5.0,2.0,0.0,0.0,0.0,1.0,35.902515411377,0.0,186.279922485352,0.0,394.019989013672,0.0,342.957427978516,0.0,0.0,36.3244476318359,0.0,0.257252603769302,0.0,6.0,107.0,0.0320750139653683,-0.229942128062248,0.0,0.0226804614067078,-0.0346591174602509,0.0,1.0,0.0,11.7984838485718,0.0,0.0,0.0,0.0,0.0,0.37352654337883,0.0,0.0,347.788360595703,0.0,0.459100008010864,0.0,0.6924,0.0,133.0,0.0,1.0,109.346290588379,0.0,97.7378616333008,1.0,8.10000038146973,7.0,8.83488845825195,0.0,4.76033067703247,0.20412415266037,5.0,0.0,2.0,8.1,3.11111116409302,0.0,2.0,4.7603305785124,0.0,0.0,0.0,5.87831497192383,3.11111111111111,0.0,0.0,0.0,24.28151512146,0.0,0.0,0.0935714617371559,2.0,3.40646553039551,0.0,10.7199764251709,0.37044495344162,0.0,1.0,2.18972277641296,0.142459079623222,10.5261735916138,1.27782595157623,0.3,1.40083742141724,0.0,11.3323707580566,0.433012694120407,0.0,0.0,0.86118358373642,0.0,9.33237075805664,487.872589111328,10.0,0.61237245798111,0.533909201622009,6.4985556602478,0.679412364959717,0.0,509.635894775391,0.0,3.0,0.62244576215744,0.0693936869502068,0.197141528129578,571.114074707031,22.0,0.0,0.0,0.087630569934845,0.341110438108444,456.548217773438,0.15732116997242,2.11999988555908,0.0,0.0,14.2293548583984,276.974090576172,2.0,0.0,0.0,0.906428515911102,6.0,0.0,0.0,0.0290365051478148,0.74274742603302,38.05,0.102062076330185,0.0,-0.00605560187250376,0.0,10.0,0.0,0.0,0.0,0.663895785808563,-0.010377530939877,0.0,0.0721687823534012,0.428571432828903,0.000362507096724585,0.210772812366486,0.0600120089948177,0.0012943281326443,0.0,0.0,7.06950378417969,0.0,0.0,42.0,98.7054672241211,0.0,0.0,0.0,0.75,-88.226692199707,0.0,0.0,1.0,0.0,0.0,9.56307411193848,-13.2983865737915,8.53838157653809,14.0040817260742,10.0,4.44554471969604,0.0,28.8220539093018,3.82829332351685,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.67864465713501,284.985382080078,6.0,11.8500003814697,0.0,42.3361,254.730743408203,0.0,2.0,0.0,1.26978504657745,2.0,0.0,0.117851130664349,23.0260601043701,0.0,0.0,0.0,0.0,0.303148508071899,0.0,0.0,47.4837989807129,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,65.0307388305664,0.0,0.0,10.4910106658936,1.74300003051758,-75.0005111694336,0.0,-9.14537715911865,0.0,4.90689039230347,0.0,0.0,25.0,0.0,0.0,0.0,10.4138488769531,1.0,0.0,15.0,7.2708568572998,84.0,7.40123796463013,0.0,0.0,1.04397451877594,0.0,6.68555355072021,0.158499091863632,0.25,0.0,0.0,0.0,1.67081260681152,1.0,6.15541410446167,0.0,0.63245552778244,0.0,0.0,0.535605728626251,5.16485643386841,1.03717517852783,0.0,4.26659250259399,1.38907468318939,0.793193876743317,188.148996353149,52.0099983215332,2.91870903968811,-0.278246968984604,1.59772276878357,0.0,0.0,2.08540463447571,0.0,7.0,0.0,0.0,2.0,0.0,0.0,70.862548828125,0.0,150.122711181641,0.0,519.039978027344,0.0,511.411956787109,0.0,0.0279508493840694,42.1007232666016,0.0,0.330725699663162,1.0,11.0,182.0,0.114389039576054,-0.381428778171539,0.0,0.155846387147903,-0.0465104840695858,0.0,2.0,0.0,14.8920698165894,0.0,0.0,0.0,0.0,0.0,0.0760359391570091,0.0,0.0,372.567749023438,0.0,-0.172900006175041,0.0,1.5341,1.0,324.0,0.0,0.0,131.599700927734,0.0,151.775054931641,0.577350258827209,10.1730108261108,7.0,9.52336025238037,0.5,3.78559994697571,1.00306725502014,5.0,0.0,2.0,10.1730103806228,1.55555558204651,0.0,3.0,3.7856,0.0,0.393802672624588,0.0,8.28117847442627,1.55555555555556,0.0,5.29611921310425,0.0,30.4279308319092,0.0,0.0,0.15980538725853,2.0,4.74225807189941,1.0,16.4399528503418,0.492169857025146,0.0,2.0,3.56240057945251,0.273464620113373,18.3294811248779,2.86892008781433,0.0,2.7032482624054,0.0,27.2432613372803,2.9106605052948,0.0,0.0,1.87449431419373,0.0,26.9942226409912,1030.96740722656,17.0,4.71656513214111,1.25759768486023,19.5232849121094,6.74198770523071,0.0,1246.34375,0.0,0.0,0.0983220189809799,0.00937202572822571,0.696886301040649,1836.91455078125,25.0,0.0,0.0,0.403339833021164,0.287872523069382,1711.94055175781,0.164234414696693,2.23000001907349,0.0,0.0,22.6069221496582,1171.33422851562,4.0,0.0,0.0,0.840194642543793,10.0,0.0785674229264259,0.0,0.212104231119156,0.669274270534515,57.46,0.39694020152092,0.0,-0.165794491767883,0.0,17.0,0.0,0.0,0.0,0.77187979221344,0.0952870771288872,0.0,0.666987478733063,0.428571432828903,-0.0541943870484829,0.0298944097012281,0.0484327897429466,0.0285146664828062,0.0,0.0,7.52376842498779,0.0,0.0,84.0,146.653793334961,0.0,0.0,0.0,0.75,-169.137084960938,0.0,0.0,1.0,0.0,0.0,4.20685720443726,-20.6241588592529,10.1422071456909,14.0060968399048,17.0,9.65257549285889,1.0,35.2202224731445,4.21814680099487,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,5.75915718078613,296.776519775391,14.0,11.8500003814697,0.0,58.4254,342.274871826172,0.0,2.0,0.0,1.10381150245667,0.0,0.0,0.431473314762115,21.4765663146973,0.0,0.0,0.0,0.113039240241051,0.241165667772293,0.0,0.0,62.4096984863281,0.0,0.0,0.0,6.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,,0.0,0.0,,-1.76400005817413,,5.0,,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,5.0,2.0,20.0,,0.0,0.0,0.0,0.0,3.0,0.41275629401207,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,96.0629997253418,82.9800033569336,0.0,-0.281596809625626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,16.0499992370605,0.0,,0.0,0.0,,0.0,,0.0,0.0,12.0,0.0,,0.0,0.0,,0.0,0.0,0.0,8.66241359710693,0.0,3.0,0.0,0.0,0.0,,0.0,0.0,,0.0,-0.657800018787384,0.0,0.428,0.0,16.0,0.0,0.0,,0.0,,0.0,5.0,2.0,,0.0,1.0,2.0,0.0,0.0,4.0,5.0,,0.5,4.0,1.0,0.0,0.0,0.0,2.5780336856842,0.0,0.0,0.0,0.0,7.44158601760864,0.0,0.0,,2.0,1.48355901241302,0.0,14.2256288528442,,0.0,2.0,0.951187908649445,,14.2255973815918,,0.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,0.0,0.0,148.317184448242,4.0,0.0,0.0,0.0,0.0,0.0,129.13410949707,0.0,0.0,,,0.0,165.526519775391,7.0,0.0,0.0,0.0,,0.0,,0.910000026226044,0.0,0.0,,0.0,4.0,0.0,0.0,,0.0,0.0,0.0,0.269426554441452,,82.98,0.0,0.0,-0.207490846514702,0.0,4.0,0.0,0.0,0.0,,0.0727775692939758,0.0,0.0,0.5,0.0,0.432700842618942,,0.0,0.0,2.0,,0.0,0.0,20.0,,0.0,2.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,,6.1619930267334,31.972827911377,4.0,0.0,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.05649995803833,,5.0,15.9933319091797,0.0,14.2216,,0.0,2.0,2.0,,0.0,0.0,0.270859599113464,,0.0,0.0,0.0289036650210619,0.0,,0.0,0.0,13.1971998214722,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0,58.1105842590332,0.0,0.0,11.2639474868774,1.94200003147125,-47.4492034912109,10.0,-9.42177963256836,0.0,4.32192802429199,0.0,0.0,8.0,0.0,0.0,0.0,7.81999111175537,0.0,0.142857149243355,10.0,4.80806064605713,36.0,15.3343801498413,0.0,0.0,3.10267162322998,5.0,3.3627552986145,0.286287516355515,0.0,0.0,0.0,0.0,0.0,2.0,2.24740028381348,0.0,1.0,0.0,0.0,0.603391587734222,1.12370014190674,0.113807119429111,0.0,0.669575989246368,0.0743570029735565,0.738127768039703,128.089997291565,32.6699981689453,0.378354996442795,-0.360255867242813,0.0525783412158489,0.0,0.0,0.246399641036987,0.0,0.0,3.0,0.0,0.0,0.0,3.0,73.419303894043,0.0,233.454635620117,0.0,439.029998779297,0.0,389.542877197266,0.0,0.0,35.6713905334473,0.0,0.255324244499207,1.0,0.0,109.0,0.0,-0.208480656147003,1.0,0.0,-0.0413970835506916,0.0,0.0,0.0,18.24289894104,0.0,0.0,0.0,0.0,0.0,0.357318788766861,0.0,0.0,403.650115966797,0.0,-1.12549996376038,0.0,1.2506,1.0,153.0,0.0,1.0,169.484649658203,0.0,138.389801025391,0.0,10.0,8.0,7.59595060348511,0.0,7.11111116409302,0.288675129413605,0.0,0.0,3.0,10.0,7.0,0.0,3.0,7.11111111111111,0.0,0.0,0.0,6.57869625091553,7.0,0.0,0.0,0.0,24.6571025848389,0.0,0.0,0.153896480798721,0.0,3.51466870307922,0.0,11.4944448471069,0.49107950925827,3.0,0.0,2.11935091018677,0.105683207511902,10.1906356811523,1.19041013717651,0.555555555555556,1.10311305522919,0.0,10.218207359314,0.492799282073975,0.0,0.0,0.509152948856354,0.0,9.21792888641357,382.152954101562,9.0,0.348461717367172,0.242425292730331,6.66446256637573,0.246399641036987,0.0,367.139739990234,0.0,5.0,0.543916881084442,0.0482883043587208,0.118828162550926,355.513732910156,24.0,0.0,0.0,0.0740175619721413,0.38452136516571,298.146514892578,0.255643248558044,1.89999997615814,0.0,0.0,17.1749610900879,230.623107910156,3.0,0.0,0.0,0.846103489398956,0.0,0.0,0.0,0.242558270692825,0.744675755500793,32.67,0.0,0.0,-0.122599929571152,0.0,9.0,0.0,2.0,0.0,0.608052253723145,-0.0325556173920631,0.0,0.0,0.5,0.0491257235407829,1.26675021648407,0.0333748236298561,-0.00329730147495866,0.0,0.0,9.52962017059326,0.0,0.0,36.0,121.807395935059,0.0,1.0,0.0,1.0,-99.4597473144531,0.0,0.0,0.0,0.0,0.0,4.32963848114014,-19.7492828369141,7.23639535903931,16.0059261322021,9.0,0.0,0.0,34.609188079834,3.93942141532898,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.59479236602783,355.262023925781,5.0,11.9886617660522,0.0,41.844,290.083129882812,0.0,0.0,0.0,1.45178985595703,5.0,0.0,0.115470051765442,15.9221076965332,0.0,0.0,0.0,0.0,0.346268653869629,0.0,0.0,38.3126983642578,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,0.0,163.668350219727,0.0,0.0,19.3482112884521,2.73799991607666,-550.673461914062,30.0,-43.7267074584961,0.0,5.90689039230347,1.0,0.0,37.0,0.0,0.0,0.0,23.267219543457,0.0,1.62786448001862,30.0,13.9545040130615,132.0,3.1786093711853,0.0,2.0,4.24137115478516,15.0,12.7873563766479,0.169669419527054,1.11903464794159,0.0,0.0,0.0,8.94262599945068,5.0,7.53278732299805,0.0,0.0,0.0,0.0,0.582774519920349,5.80064392089844,1.31039571762085,0.0,4.48357772827148,1.58059680461884,0.829597771167755,388.257991790771,176.740005493164,2.48678255081177,-0.349283844232559,1.68951714038849,0.0,0.0,1.54762482643127,0.0,0.0,5.0,0.0,0.0,0.0,7.0,223.486785888672,0.0,386.071746826172,0.0,3619.10009765625,0.0,2681.0791015625,0.0,0.0,94.2874450683594,0.0,0.25775334239006,0.0,0.0,672.0,0.0,-0.867228806018829,3.0,0.0,-0.0688630640506744,0.0,0.0,5.0,46.4598655700684,0.0,0.899644255638123,0.0,0.0,0.0,0.354497760534286,0.0,0.0,573.369873046875,0.0,-0.275499999523163,0.0,2.536,4.0,2789.0,0.0,6.0,471.312194824219,0.5,1585.76232910156,1.22481966018677,30.0,15.0,31.4068756103516,0.0,16.6077423095703,2.64185523986816,0.0,0.0,10.0,30.0,15.462381362915,0.0,10.0,16.6077428780131,0.0,0.235702261328697,0.0,18.6685161590576,15.4623813002191,0.0,8.15471458435059,0.0,70.3461303710938,0.0,0.0,0.280460447072983,6.0,10.2554941177368,4.0,35.2578048706055,0.47311943769455,6.0,5.0,8.12771415710449,0.230490028858185,31.9902210235596,4.45956945419312,0.517241379310345,4.06349086761475,0.0,42.730583190918,3.35486268997192,0.0,0.0,2.74918270111084,0.0,42.7024078369141,1708.99597167969,29.0,4.51628255844116,1.65589141845703,49.3116989135742,6.50682544708252,2.0,1846.70373535156,0.0,15.0,3.23683428764343,0.167293727397919,0.878608703613281,2276.33081054688,68.0,0.0,0.0,0.492544233798981,0.201662182807922,2371.685546875,0.0652237832546234,2.55999994277954,0.0,0.0,104.11190032959,2587.0791015625,10.0,0.0,3.0,0.719539523124695,0.0,0.0,0.0,0.726246118545532,0.742246687412262,176.74,0.0,2.0,-0.387932687997818,0.0,29.0,0.0,1.0,0.0,2.49733996391296,-0.092738039791584,0.0,0.0,0.466666668653488,0.364743918180466,0.0759002491831779,0.0494611598551273,-0.344404190778732,0.0,0.0,11.6518068313599,0.0,0.0,132.0,205.392456054688,0.0,1.0,0.0,0.875,-691.057067871094,0.0,0.0,1.0,0.0,0.0,3.67538690567017,-54.8739929199219,10.5796794891357,15.9979467391968,29.0,12.0357456207275,1.0,291.652618408203,0.58725368976593,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13136148452759,591.464233398438,4.0,11.9932918548584,0.0,121.3542,1990.02209472656,0.0,6.0,3.0,1.41039168834686,5.0,0.0,1.39211881160736,39.4134559631348,0.0,0.0,0.0,0.036514837294817,0.103633172810078,0.0,0.0,106.290199279785,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,0.0,189.60612487793,0.0,0.0,10.6345634460449,3.40300011634827,-188.540435791016,4.0,-21.2072811126709,0.0,5.16992521286011,0.0,0.0,26.0,0.0,0.0,0.0,13.1209554672241,2.0,0.0,18.0,8.5753870010376,90.0,7.88178586959839,0.0,1.0,0.0,3.0,7.86127090454102,0.204974785447121,0.0,0.0,0.0,0.0,0.0,0.0,5.97948932647705,0.0,0.0,0.0,0.0,0.474932193756104,4.81508874893188,1.6759979724884,0.0,3.88704609870911,2.2754955291748,0.782925963401794,309.965991973877,0.0,2.23566174507141,-0.178918287158012,2.61753058433533,0.0,0.0,1.73965048789978,0.0,10.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,-89.9730834960938,0.0,535.039978027344,0.0,569.239135742188,0.0,0.0,52.9264640808105,0.0,0.578585088253021,0.0,12.0,277.0,0.0555555559694767,-0.575333118438721,0.0,0.095069095492363,-0.0647142380475998,0.0,4.0,2.0,12.6120700836182,0.0,0.0,0.0,0.0,0.0,0.41691529750824,0.0,0.0,572.456604003906,0.0,4.31829977035522,0.0,5.929,0.0,603.0,0.0,1.0,138.100433349609,0.0,137.324234008789,0.0,14.4099721908569,10.0,9.09082126617432,0.0,6.43787002563477,1.35512804985046,8.0,0.0,0.0,14.409972299169,3.75,0.0,0.0,6.43786982248521,0.0,0.222222223877907,0.0,12.3090763092041,3.75,0.0,5.31369256973267,0.0,40.0279312133789,0.0,0.0,0.0,0.0,6.99661874771118,0.0,48.8510131835938,0.369689077138901,0.0,0.0,5.95188140869141,0.211355969309807,26.8069496154785,2.24767851829529,0.157894736842105,3.71812534332275,0.0,45.4231796264648,2.59419345855713,0.0,0.0,2.65753102302551,0.0,41.613899230957,1453.10961914062,19.0,4.01762342453003,1.81439125537872,43.5173721313477,5.39508724212646,0.0,1664.759765625,0.0,3.0,1.48789000511169,0.139910772442818,0.972178339958191,2228.96215820312,28.0,0.0,0.0,0.754593133926392,0.236549943685532,2238.13403320312,0.171152427792549,2.55999994277954,0.0,0.0,29.115966796875,1931.59460449219,0.0,0.0,0.0,1.0,12.0,0.0,0.0,0.148104220628738,0.421414941549301,0.0,0.16666667163372,0.0,-0.0611044876277447,0.0,19.0,0.0,0.0,0.0,0.419046372175217,-0.0235431902110577,0.0,0.262891709804535,0.5,0.010689465329051,18.6477146148682,0.0277407374233007,0.0376931950449944,0.0,0.0,6.8989953994751,0.0,0.0,90.0,331.21484375,0.0,0.0,0.0,1.0,-329.353240966797,0.0,0.0,0.0,4.0,0.0,8.69190216064453,-37.0460929870605,12.3823804855347,34.9720077514648,19.0,17.8274536132812,0.0,62.822826385498,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.16665410995483,241.241760253906,6.0,11.9985179901123,0.0,80.241,239.885848999023,0.0,0.0,0.0,1.26153659820557,2.0,0.0,1.08231937885284,15.8803682327271,0.0,0.0,0.0,0.162698417901993,0.145009070634842,0.0,0.0,87.8585968017578,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,261.600921630859,0.0,0.0,10.5913572311401,3.36500000953674,-352.066650390625,6.0,-30.1138019561768,0.0,5.32192802429199,0.0,,35.0,0.0,,0.0,14.9662551879883,2.0,0.0,20.0,9.24803733825684,106.0,4.4883828163147,,1.0,0.0,3.0,9.4462833404541,0.330760270357132,0.0,0.0,0.0,,0.0,0.0,7.34388542175293,,0.0,0.0,0.0,0.466978132724762,5.27759647369385,3.2610764503479,,4.07032012939453,4.27517080307007,0.726434886455536,361.417990684509,20.2299995422363,2.62091851234436,-0.374137967824936,5.03488159179688,0.0,0.0,1.85684418678284,2.0,10.0,0.0,1.0,0.0,,0.0,61.4144630432129,0.0,-205.878219604492,,520.059997558594,0.0,844.736145019531,,0.0,70.4524765014648,,0.664000391960144,0.0,12.0,301.0,0.0555555559694767,-0.893622219562531,0.0,0.0907718539237976,-0.076435424387455,,4.0,0.0,11.9388628005981,,0.0,,0.0,0.0,0.505045056343079,0.0,0.0,566.261413574219,0.0,4.09600019454956,0.0,5.5995,0.0,744.0,,1.0,132.376129150391,0.0,178.153869628906,0.0,16.3718814849854,10.0,14.107518196106,0.0,6.01171875,2.65470051765442,8.0,,1.0,16.3718820861678,3.27662110328674,0.333333343267441,1.0,6.01171875,,1.51036298274994,0.0,13.7354831695557,3.27662105889352,0.705341815948486,1.53261888027191,,42.3431358337402,,3.18108296394348,0.0978442281484604,1.0,7.45107460021973,0.0,59.3382377624512,0.42679762840271,0.0,1.0,7.37605953216553,0.245100021362305,31.0907783508301,2.59594202041626,0.142857142857143,4.25868463516235,0.0,69.7966995239258,5.67183017730713,0.0,,2.78280520439148,0.0,64.6417007446289,1788.92126464844,21.0,8.12655830383301,1.83735752105713,60.6526908874512,11.0436019897461,0.0,2118.89111328125,,3.0,1.51512801647186,0.143053248524666,1.0295535326004,3077.27563476562,29.0,,,0.785712778568268,0.208885043859482,3252.53540039062,0.225426197052002,2.33999991416931,,0.0,30.5740985870361,2800.99780273438,1.0,0.0,1.0,0.902155756950378,12.0,0.0,,0.276212781667709,0.335999578237534,20.23,0.16666667163372,0.0,-0.0928479954600334,,21.0,0.0,0.0,,0.452193558216095,-0.105688974261284,,0.25,0.5,0.0800458118319511,16.7772159576416,0.0358079709112644,0.043412908911705,0.0,0.0,6.48028707504272,,,106.0,416.777069091797,,,,1.0,-560.905151367188,,,0.0,5.0,0.0,8.69190216064453,-47.9766731262207,13.8308811187744,34.9729804992676,21.0,12.3619976043701,0.0,66.6536178588867,5.13268947601318,0.0,1.0,0.0,5.49271249771118,,0.0,,12.0,0.0,6.2119197845459,210.898849487305,6.0,11.9985179901123,0.0,86.1928,283.830993652344,0.0,1.0,,1.39882075786591,2.0,,2.46805334091187,22.4758014678955,,,0.392416596412659,0.788515388965607,0.277961194515228,,0.0,94.7104034423828,0.380554795265198,,,9.0,,,0.0,
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,59.4193267822266,0.0,0.0,5.17509174346924,-0.790000021457672,-49.8248748779297,10.0,-8.70349884033203,0.0,4.32192802429199,0.0,0.0,10.0,0.0,0.0,0.0,8.14626407623291,0.0,0.0,10.0,4.57458591461182,40.0,10.1881771087646,0.0,0.0,0.0,4.0,3.99236512184143,0.237160116434097,0.333333343267441,0.0,0.0,0.0,0.5,1.0,2.45854473114014,0.0,2.37841415405273,0.0,0.0,0.488008797168732,1.37824678421021,0.265360414981842,0.0,0.560840666294098,0.147634759545326,0.658083200454712,142.053997993469,102.690002441406,0.19245009124279,-0.275765091180801,0.0991049334406853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.9839572906494,0.0,18.6599063873291,0.0,106.080001831055,0.0,296.995513916016,0.0,0.0,37.7131385803223,0.0,0.473658055067062,1.0,0.0,81.0,0.0,-0.397176384925842,1.0,0.0,-0.0693794786930084,0.0,0.0,0.0,7.68003511428833,0.0,0.721124768257141,0.0,0.0,1.0,0.470403611660004,0.0,0.0,323.202056884766,0.0,-0.913600027561188,0.0,-0.1611,0.0,130.0,0.0,0.0,66.0284042358398,0.0,55.3667831420898,0.816496610641479,10.0,6.0,4.65396738052368,0.816496610641479,4.76033067703247,0.879652798175812,0.0,0.0,7.0,10.0,4.48000001907349,0.0,5.0,4.7603305785124,0.0,0.16666667163372,0.0,5.0663857460022,4.48,0.0,0.0,0.0,14.7599649429321,0.0,0.0,0.0874793380498886,2.0,2.14214968681335,1.0,14.1233472824097,0.432414561510086,0.0,2.0,1.32277643680573,0.306147426366806,12.0451154708862,1.58434104919434,0.444444444444444,0.643270075321198,0.0,15.0133867263794,1.41222512722015,0.0,0.0,0.199653878808022,0.0,13.1006908416748,273.602447509766,9.0,1.54151904582977,0.0682109594345093,11.8469696044922,1.48079812526703,0.0,281.453369140625,0.0,4.0,0.949711680412292,0.183515906333923,0.00745355989784002,319.592895507812,15.0,0.0,0.0,0.0,0.132752493023872,262.471405029297,0.231578692793846,0.800000011920929,0.0,0.0,8.19719886779785,163.687026977539,3.0,0.0,0.0,0.91252064704895,0.0,0.0,0.0,0.157858401536942,0.52634197473526,114.37,0.0,2.0,-0.0916610360145569,0.0,9.0,0.0,0.0,0.0,0.441353410482407,0.103301033377647,0.0,0.0,0.5,-0.145895257592201,0.834664940834045,0.0370988547801971,0.080022431910038,0.0,0.0,2.6410391330719,0.0,0.0,40.0,167.763046264648,0.0,3.0,0.0,1.0,-140.67431640625,0.0,0.0,1.0,0.0,0.0,0.0,-24.5732421875,7.2362585067749,16.0169334411621,9.0,0.0,1.0,17.3461761474609,0.218485131859779,1.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,3.15979909896851,186.422958374023,9.0,11.9989995956421,0.0,33.5824,156.321197509766,0.0,2.0,0.0,1.3908269405365,0.0,0.0,0.193169504404068,13.1398954391479,0.0,0.0,0.0,0.025000000372529,0.328821033239365,0.0,0.0,14.2807998657227,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,90.3568649291992,0.0,0.0,8.9798412322998,0.834999978542328,-122.733345031738,4.0,-18.1319465637207,0.0,4.80735492706299,0.0,0.0,19.0,0.0,0.0,0.0,10.4413108825684,0.0,0.0,14.0,6.72649192810059,64.0,3.94949984550476,0.0,0.0,0.0,5.0,5.48896408081055,0.328908264636993,0.0,0.0,0.0,0.0,0.0,0.0,4.27465677261353,0.0,0.5,0.0,0.0,0.458000868558884,3.22316241264343,0.898287653923035,0.0,2.53118348121643,1.35477447509766,0.596083223819733,245.968996047974,51.3800010681152,1.22888016700745,-0.30292597413063,1.61784827709198,0.0,0.0,0.650524497032166,0.0,0.0,7.0,0.0,1.0,2.0,1.0,81.3713150024414,0.0,134.120788574219,0.0,659.070007324219,0.0,675.65673828125,,0.0,58.426197052002,0.0,0.365184009075165,1.0,0.0,162.0,0.0433229357004166,-0.496035993099213,0.0,0.0699819251894951,-0.0732816159725189,0.0,0.0,0.0,30.232105255127,0.0,0.0,,0.0,0.0,0.379413902759552,0.5,0.0,416.050354003906,0.0,0.0841000005602837,0.0,1.8219,0.0,307.0,0.0,6.0,157.071441650391,0.0,213.352951049805,0.0,12.0714282989502,8.0,10.9305095672607,0.0,5.77777767181396,0.946923434734344,0.0,0.0,4.0,12.0714285714286,3.27272725105286,0.144337564706802,4.0,5.77777777777778,,0.27629292011261,0.0,9.65240097045898,3.27272727272727,0.0721687823534012,0.0,,34.115894317627,0.0,0.0,0.1635861992836,1.0,6.06197643280029,0.0,37.3448333740234,0.44352188706398,0.0,1.0,4.24890756607056,0.360727339982986,27.6194343566895,3.23927426338196,0.357142857142857,2.88193941116333,0.0,32.3978004455566,2.18041300773621,0.0,0.0,2.16484761238098,0.0,31.7766342163086,641.551086425781,14.0,3.33692455291748,1.55598962306976,33.3348693847656,4.0737771987915,0.0,689.76708984375,0.0,5.0,1.11531734466553,0.124202348291874,0.758107721805573,855.246337890625,29.0,0.0,0.0,0.390322476625443,0.136302724480629,868.334594726562,0.242115512490273,1.46000003814697,,0.0,23.7538909912109,701.925476074219,4.0,0.0,0.0,0.8364138007164,0.0,0.0,0.0,0.477108985185623,0.634815990924835,51.38,0.0721687823534012,0.0,-0.397071927785873,0.0,14.0,0.0,0.0,1.0,0.862281918525696,0.344842195510864,0.0,0.174230858683586,0.5,-0.114247798919678,0.0070728100836277,0.0441764742136002,-0.287226319313049,0.0,0.0,4.62524938583374,0.0,0.0,64.0,181.650436401367,1.0,1.0,0.0,1.0,-246.739044189453,0.0,0.0,1.0,2.0,0.0,6.77558326721191,-36.4518623352051,8.28582668304443,34.970157623291,14.0,0.0,0.0,49.443920135498,5.4329047203064,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.2667441368103,315.771209716797,5.0,11.9985513687134,0.0,56.9714,428.917694091797,0.0,1.0,0.0,1.28093659877777,2.0,0.0,0.378565520048141,21.9743347167969,0.0,0.0,0.0250125098973513,0.0862803980708122,0.222961068153381,0.0,0.0,55.7243003845215,0.0125062549486756,0.0,0.0,7.0,,,0.0,0.0
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.0,59.3192253112793,0.0,0.0,11.3584270477295,2.05100011825562,-55.4069290161133,2.0,-7.67666864395142,0.0,5.0,1.0,0.0,27.0,0.0,0.0,0.0,11.1209554672241,2.0,0.0,16.0,7.80886173248291,88.0,12.1585178375244,0.0,0.0,2.02218580245972,1.0,6.93020248413086,0.148732721805573,0.0,0.0,0.0,0.0,1.29320466518402,1.0,6.21336984634399,0.0,0.0,0.0,0.0,0.476659595966339,5.64660453796387,1.10366296768188,0.0,4.87830018997192,1.78581929206848,0.82245922088623,196.167995452881,,3.37217712402344,-0.302486836910248,2.25187015533447,0.0,0.0,2.42337965965271,0.0,10.0,1.0,0.0,1.0,0.0,0.0,43.0300025939941,0.0,186.588607788086,0.0,784.02001953125,0.0,420.456268310547,0.0,0.0279508493840694,35.2201652526855,0.0,0.292746007442474,0.0,15.0,190.0,0.136147990822792,-0.273438453674316,0.0,0.220315843820572,-0.0378850884735584,0.0,1.0,0.0,16.6248989105225,0.0,0.0,0.0,0.0,0.0,0.294898450374603,0.0,0.0,407.114807128906,0.0,0.691200017929077,0.0,3.3966,0.0,385.0,0.0,2.0,143.311126708984,0.0,133.859283447266,0.0,11.1111106872559,7.0,8.17750644683838,0.200000002980232,4.34911251068115,0.969088971614838,7.0,0.0,1.0,11.1111111111111,1.76454293727875,0.0,2.0,4.3491124260355,0.0,0.277777791023254,1.0,9.27312278747559,1.76454293628809,0.0,5.29611921310425,0.0,36.1751022338867,0.0,0.0,0.0955914631485939,1.0,5.57460737228394,0.0,16.7199764251709,0.531545341014862,0.0,0.0,4.03799438476562,0.37129420042038,18.6647415161133,4.21731758117676,0.0555555555555556,3.11265015602112,0.0,27.1632976531982,2.62204074859619,0.0,0.0,2.41198134422302,0.0,27.9971122741699,1193.11608886719,18.0,4.89045429229736,1.72691679000854,23.6647415161133,7.40815782546997,0.0,1444.09790039062,0.0,1.0,0.415556818246841,0.0365857742726803,0.989876449108124,2139.73315429688,30.0,0.0,0.0,0.592015862464905,0.194090023636818,2088.39868164062,0.132862970232964,2.77999997138977,0.0,0.0,32.9111747741699,1584.32751464844,2.0,0.0,0.0,0.904408514499664,13.0,0.0641500279307365,0.0,0.0798927396535873,0.707253992557526,30.95,0.378179311752319,0.0,-0.0383247584104538,0.0,18.0,0.0,0.0,0.0,0.660608291625977,-0.00582101196050644,0.0,0.731359124183655,0.428571432828903,0.00149461149703711,0.477757453918457,0.040356770157814,-0.0138339251279831,0.0,0.0,6.72555208206177,0.0,0.0,88.0,131.778091430664,0.0,0.0,0.0,0.75,-123.086898803711,0.0,0.0,0.0,0.0,0.0,8.96037006378174,-17.0537757873535,10.4951543807983,14.0040884017944,18.0,16.0852966308594,0.0,56.0563659667969,2.9744713306427,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.90457057952881,318.36669921875,14.0,11.8500003814697,0.0,69.5304,297.369384765625,0.0,1.0,0.0,1.30310344696045,2.0,0.0,0.448718994855881,18.166389465332,0.0,0.0,0.0,0.103744678199291,0.323779463768005,0.0,0.0,74.5651016235352,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.0,84.9859619140625,0.0,1.0,9.40996551513672,-1.21200001239777,-164.052124023438,7.0,-17.4841766357422,0.0,5.0,0.0,0.0,19.0,0.0,0.0,0.0,12.3449354171753,0.0,0.0,16.0,7.31034898757935,78.0,0.80312305688858,0.0,0.0,0.908560276031494,5.0,7.57924890518188,,0.0,2.0,0.0,0.0,1.15470051765442,1.0,4.55672597885132,0.0,0.816496610641479,0.0,0.0,0.526745498180389,3.49988985061646,0.720089793205261,0.0,2.24338936805725,0.863394200801849,0.555700182914734,241.054996490479,,1.40198934078217,,0.69110518693924,0.0,0.0,0.878304839134216,0.0,0.0,2.0,0.0,1.0,0.0,0.0,164.658706665039,0.0,35.7462844848633,0.0,489.100006103516,0.0,831.084167480469,0.0,0.0288675129413605,62.8645057678223,0.0,0.458486378192902,0.0,5.0,205.0,0.0621898733079433,-0.885036289691925,0.0,0.0674257501959801,-0.0943244770169258,0.0,2.0,0.0,26.275276184082,0.0,2.17637634277344,0.0,0.0,1.0,0.42047107219696,1.61098504066467,0.0,265.878204345703,0.0,-0.354999989271164,0.0,1.6086,3.0,470.0,0.0,3.0,100.37606048584,0.0,193.760284423828,0.0,14.0625,8.0,9.58131313323975,0.0,5.55765581130981,2.4018611907959,1.0,0.0,5.0,14.0625,4.42361116409302,0.353553384542465,6.0,5.55765595463138,0.0,0.287863373756409,1.0,8.53178119659424,4.42361111111111,0.0,0.5,0.0,29.6367225646973,0.0,0.0,0.382449716329575,0.0,4.55964946746826,0.0,27.3771915435791,0.434514939785004,0.0,2.0,3.20646286010742,0.296326994895935,28.1771411895752,2.78842687606812,0.3125,1.92536985874176,0.0,32.7134857177734,2.69407677650452,0.0,0.0,1.20938873291016,0.0,24.7582416534424,560.570556640625,16.0,3.66799902915955,0.58836030960083,23.6017208099365,3.89992117881775,0.0,639.597473144531,0.0,5.0,1.19017815589905,0.126480609178543,0.298830062150955,857.09912109375,27.0,0.0,0.0,0.16577160358429,0.182894289493561,715.7509765625,0.232512667775154,1.01999998092651,0.0,0.0,24.9279651641846,539.75537109375,6.0,0.0,0.0,0.617550313472748,5.0,0.0962250456213951,0.0,0.675445020198822,0.541513621807098,145.87,0.219821989536285,0.0,-0.517523109912872,0.0,16.0,0.0,0.0,1.0,1.04530739784241,0.146850258111954,0.0,0.322104275226593,0.5,0.208081766963005,0.126025006175041,0.0516897328197956,-0.295440196990967,0.0,0.0,5.43136072158813,0.0,0.0,78.0,197.395309448242,1.0,3.0,0.0,1.0,-381.040771484375,0.0,0.0,0.0,0.0,0.0,1.31037068367004,-40.6101684570312,,,16.0,2.94168281555176,0.0,52.3631210327148,1.16986417770386,1.0,1.0,0.5,0.0,0.0,0.0,0.0,5.0,0.0,,233.141586303711,8.0,,0.0,50.7175,450.043395996094,0.0,3.0,2.0,1.38173151016235,2.0,0.0,0.483709126710892,22.254337310791,0.0,0.0,0.0223718676716089,0.0653902590274811,0.162312388420105,0.0,0.0,33.9707984924316,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.0,204.461212158203,0.0,0.0,17.1638317108154,2.51600003242493,-542.966491699219,8.0,-44.1346321105957,0.0,5.80735492706299,0.0,0.0,47.0,0.0,0.0,0.0,20.4219207763672,4.0,0.0,28.0,13.2737646102905,146.0,2.96670508384705,0.0,0.0,0.915256500244141,5.0,12.4878435134888,0.312695205211639,0.0,1.0,1.0,0.0,2.30004644393921,1.0,9.9665355682373,0.0,0.0,0.0,0.0,0.594111561775208,8.4501428604126,1.79032766819,0.0,6.88363075256348,2.40507578849792,0.853264927864075,385.673990249634,116.419998168945,4.27321147918701,-0.35898420214653,3.11953163146973,0.0,0.0,2.85468578338623,0.0,8.0,2.0,0.0,1.0,1.0,4.0,245.163833618164,0.0,20.7754592895508,0.0,1548.07995605469,0.0,1725.98498535156,0.0,0.0,94.0647811889648,0.0,0.484017461538315,0.0,12.0,634.0,0.0709505453705788,-1.28535509109497,1.0,0.132178902626038,-0.104479141533375,0.0,6.0,2.0,25.2497253417969,0.0,1.87071561813354,0.0,0.0,0.0,0.445442676544189,0.957248628139496,0.0,404.778717041016,0.0,1.38610005378723,0.0,1.8128,3.0,2061.0,0.0,1.0,217.964080810547,0.0,578.824584960938,0.0,22.6800003051758,14.0,17.002067565918,0.0,9.87128162384033,2.27563285827637,6.0,0.0,6.0,22.68,5.38903045654297,0.0,7.0,9.87128177393186,0.0,0.625762522220612,0.0,15.6805086135864,5.3890306122449,0.0,16.7636432647705,0.0,55.2942733764648,0.0,0.0,0.377208471298218,2.0,8.94531059265137,3.0,40.719554901123,0.421881139278412,0.0,3.0,6.93182516098022,0.232710987329483,34.6087532043457,3.99421238899231,0.166666666666667,4.77017259597778,0.0,52.4932632446289,4.99356889724731,0.0,0.0,3.36330151557922,0.0,59.1099891662598,1849.86596679688,30.0,7.97306680679321,2.37065768241882,62.662036895752,12.3901224136353,0.0,2181.7900390625,0.0,5.0,1.94662773609161,0.113414518535137,1.20155489444733,3080.41528320312,46.0,0.0,0.0,0.686477243900299,0.24040587246418,3280.7109375,0.11162219196558,2.77999997138977,0.0,0.0,74.4492492675781,2949.25024414062,6.0,0.0,1.0,0.622791528701782,12.0,0.0,0.0,0.726965606212616,0.515982508659363,119.25,0.202978551387787,0.0,-0.352679580450058,0.0,30.0,0.0,0.0,1.0,1.37024140357971,0.0549180395901203,0.0,0.422605067491531,0.5,-0.0242920722812414,1.92127323150635,0.0402486957609653,-0.11285687237978,0.0,0.0,11.2229919433594,0.0,0.0,146.0,314.583526611328,0.0,2.0,0.0,1.0,-835.406921386719,0.0,0.0,0.0,1.0,0.0,7.50630474090576,-67.9054412841797,10.5890645980835,34.9688529968262,30.0,17.8811626434326,0.0,178.874588012695,0.547617316246033,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.46844434738159,335.359008789062,13.0,11.9966526031494,0.0,100.4916,890.578125,0.0,3.0,3.0,1.46143531799316,3.0,0.0,0.962798416614532,26.1593399047852,0.0,0.0,0.0,0.151590794324875,0.135113060474396,0.0,0.0,107.690498352051,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.0,157.496459960938,0.0,0.0,17.2564601898193,2.3840000629425,-263.390075683594,11.0,-23.0117797851562,0.965489387512207,5.39231729507446,0.0,0.0,26.0,0.0,0.0,0.0,15.8804693222046,1.0,1.41421353816986,21.0,9.82471752166748,98.0,3.28033018112183,0.0,0.0,5.26461935043335,9.0,9.24929904937744,0.305258810520172,0.0,0.0,0.0,0.0,3.03957056999207,4.0,5.99442720413208,0.0,0.0,0.0,2.37841415405273,0.6629399061203,4.31254386901855,1.62727224826813,0.0,3.04027652740479,1.62129259109497,0.71231210231781,311.680994033813,63.9700012207031,1.9871152639389,-0.342834740877151,1.37304413318634,0.0,0.0,1.31400775909424,1.0,5.0,3.0,0.0,0.0,1.0,1.0,77.3405151367188,0.0,216.336730957031,0.0,1516.06005859375,0.0,1136.76574707031,,0.0,59.562629699707,0.0,0.340867877006531,0.0,6.0,449.0,0.0277777779847383,-0.570052266120911,0.0,0.0252291187644005,-0.0498041436076164,0.0,2.0,1.0,35.6897621154785,0.0,0.0,0.0,0.0,0.0,0.534994125366211,1.10520946979523,0.0,602.398742675781,0.0,2.4867000579834,0.0,4.4678,0.0,1158.0,0.0,7.0,304.549041748047,0.0,509.314239501953,0.0,19.0476188659668,14.0,17.4752807617188,0.0,9.20918369293213,2.29183745384216,4.0,0.0,4.0,19.047619047619,7.70511293411255,0.288675129413605,4.0,9.20918367346939,0.0,0.433012694120407,0.0,14.1420679092407,7.705112960761,0.144337564706802,0.793700516223907,0.0,50.0242385864258,0.0,0.987950623035431,0.113779671490192,0.0,7.93791484832764,0.0,37.9383811950684,0.511766374111176,0.0,0.0,6.55531740188599,0.170014157891273,31.9493045806885,2.93384265899658,0.428571428571429,3.33365607261658,0.0,37.6072654724121,3.03647613525391,0.0,0.0,2.01282811164856,0.0,37.040454864502,1296.94567871094,21.0,3.69977879524231,1.16123831272125,35.0936393737793,3.85086345672607,0.0,1402.04064941406,0.0,9.0,1.68400537967682,0.097586952149868,0.648410320281982,1775.57885742188,44.0,0.0,0.0,0.389376282691956,0.29929918050766,1619.93371582031,0.182491928339005,2.45000004768372,,0.0,63.3038024902344,1376.66442871094,3.0,0.0,0.0,0.886220335960388,6.0,0.0,0.0,0.528229415416718,0.659132122993469,63.97,0.0833333358168602,0.0,-0.349520891904831,0.0,21.0,0.0,0.0,3.0,1.10230326652527,0.097629152238369,0.0,0.100592233240604,0.5,0.0938657894730568,6.18367671966553,0.0378215573728085,-0.293636471033096,0.0,0.0,12.6386127471924,0.0,0.0,98.0,231.701278686523,0.0,1.0,0.0,1.0,-387.486907958984,0.0,1.0,0.0,1.0,0.0,5.152099609375,-33.853832244873,9.65967178344727,34.9693794250488,21.0,7.09485530853271,0.0,143.002685546875,5.63224935531616,0.0,1.0,0.0,1.61683428287506,0.0,0.0,0.0,6.0,0.0,5.29558801651001,448.037994384766,7.0,11.9985160827637,0.0,86.1335,749.27880859375,0.0,0.0,0.0,1.70970034599304,3.0,0.0,1.62704074382782,25.7087993621826,0.0,0.0,0.25,0.25,0.204955026507378,0.0,1.0,90.7237014770508,0.0833333358168602,0.0,0.0,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.0,109.80640411377,0.0,0.0,14.0422430038452,0.365000009536743,-207.169281005859,2.0,-18.064115524292,0.0,5.24792766571045,0.0,0.0,28.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,19.0,2.80806040763855,102.0,0.906701743602753,0.0,0.0,0.685006737709045,3.0,1.92166829109192,0.300104588270187,2.73734164237976,0.0,0.0,0.0,1.34123075008392,1.0,1.39384686946869,0.0,2.17434787750244,0.0,0.0,0.607373535633087,0.288675129413605,0.199156388640404,0.0,0.0,0.0577350258827209,0.76736855506897,270.212997436523,32.6699981689453,0.0,-0.266490250825882,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,3.0,0.0,0.0,70.332405090332,0.0,158.443923950195,0.0,814.099975585938,0.0,1046.162109375,0.0,0.0,60.464599609375,0.0,0.357128947973251,1.0,6.0,273.0,0.0,-0.673787176609039,0.0,0.0,-0.0587508417665958,0.0,3.0,2.0,24.3476905822754,0.0,0.5,0.0,0.0,1.0,0.399804145097733,0.0,0.0,484.167297363281,0.0,0.659500002861023,0.0,1.669,2.0,676.0,0.0,2.0,197.663513183594,0.0,372.927307128906,0.0,13.9591836929321,8.0,15.4634857177734,0.0,5.78000020980835,0.288675129413605,1.0,0.0,7.0,13.9591836734694,2.74122548103333,0.0,6.0,5.78,0.0,0.0,0.0,4.00978231430054,2.7412254610351,0.0,4.50879764556885,0.0,36.7123107910156,0.0,0.0,0.126839399337769,1.0,1.85312235355377,0.0,29.1966075897217,0.458578765392303,0.0,1.0,1.05552649497986,0.203084394335747,27.7730960845947,2.85176038742065,0.142857142857143,0.597033798694611,0.0,42.1345748901367,0.577350258827209,0.0,0.0,0.0577350258827209,0.0,45.3662796020508,155.774703979492,21.0,0.288675129413605,0.0,39.8300857543945,0.0,0.0,141.738693237305,0.0,3.0,1.01769256591797,0.0724736452102661,0.0,131.109191894531,32.0,0.0,0.0,0.0,0.293331474065781,81.178466796875,0.0990271121263504,1.35000002384186,0.0,0.0,42.2653503417969,14.9287261962891,6.0,0.0,0.0,0.873160600662231,6.0,0.0,0.0,0.532035827636719,0.642871081829071,143.4,0.0,0.0,-0.372045367956161,0.0,21.0,0.0,0.0,0.0,1.21289050579071,0.141140714287758,0.0,0.0,0.5,-0.0619625598192215,0.434940248727798,0.050292681902647,0.0975414738059044,0.0,0.0,10.1727905273438,1.0,0.0,102.0,198.027893066406,0.0,2.0,0.0,1.0,-373.614776611328,0.0,0.0,3.0,0.0,0.0,0.543690204620361,-32.5773239135742,11.2368860244751,31.9720726013184,21.0,4.65844440460205,0.0,85.8312225341797,0.149484917521477,1.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,15.0,2.0,3.82044148445129,356.471801757812,8.0,11.8500003814697,0.0,67.8367,672.54736328125,0.0,3.0,0.0,1.4657564163208,0.0,0.0,0.141421362757683,27.8872756958008,0.0,0.0,0.0,0.0,0.14729805290699,0.0,0.0,19.2740001678467,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,55.8944244384766,0.0,0.0,6.20779895782471,2.93700003623962,-26.7599697113037,2.0,-3.62357592582703,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.81999111175537,1.0,0.0,8.0,3.9318516254425,34.0,4.93143606185913,0.0,0.0,2.00414514541626,1.0,2.91228413581848,0.0922131165862083,0.0,0.0,0.0,0.0,0.5,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.523338437080383,1.59538793563843,0.179152488708496,0.0,1.10517168045044,0.174792468547821,0.864949405193329,96.0879974365234,0.0,0.348461717367172,-0.207942187786102,0.119434997439384,0.0,0.0,0.144337564706802,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.3946228027344,0.0,200.0,0.0,170.796859741211,0.0,0.0,22.0380363464355,0.0,0.439180463552475,0.0,6.0,60.0,0.0320750139653683,-0.210261672735214,0.0,0.0185185186564922,-0.0284716002643108,0.0,1.0,0.0,8.74565601348877,0.0,0.0,0.0,0.0,0.0,0.345179170370102,0.0,0.0,356.748992919922,0.0,1.91530001163483,0.0,2.3296,1.0,64.0,0.0,0.0,71.3754119873047,0.0,34.1716346740723,0.0,6.125,5.0,4.23847103118896,0.0,3.11111116409302,0.20412415266037,5.0,0.0,0.0,6.125,1.79999995231628,0.0,0.0,3.11111111111111,0.0,0.0,0.0,4.67120838165283,1.8,0.0,0.0,0.0,19.4143447875977,0.0,0.0,0.0,0.0,2.60760712623596,0.0,8.0,0.502701938152313,0.0,0.0,1.6148077249527,0.294890582561493,8.0,1.83062148094177,0.125,1.03527474403381,0.0,9.0,0.492799282073975,1.0,0.0,0.589121699333191,0.0,7.0,387.989349365234,8.0,0.594861328601837,0.335167527198792,3.0,0.492799282073975,0.0,404.009490966797,0.0,1.0,1.1924372600447e-09,1.92086971328997e-10,0.0823979601264,453.287109375,16.0,0.0,0.0,0.0261891391128302,0.278832048177719,327.250152587891,0.130218967795372,2.33999991416931,0.0,0.0,8.01295471191406,119.919326782227,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.560819566249847,0.0,0.102062076330185,0.0,0.0,0.0,8.0,0.0,1.0,0.0,0.268497496843338,0.0,0.0,0.0721687823534012,0.400000005960464,0.0,3.66837406158447,0.0333030298352242,0.0,0.0,0.0,4.37717723846436,0.0,0.0,34.0,156.677185058594,0.0,0.0,0.0,0.666666686534882,-75.0106353759766,0.0,0.0,0.0,0.0,0.0,7.73231601715088,-10.1572141647339,8.29837989807129,12.1500825881958,8.0,3.96540641784668,0.0,14.2207536697388,1.80908608436584,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.47908926010132,200.071807861328,8.0,11.8500003814697,0.0,36.533,95.7862167358398,0.0,0.0,0.0,1.37121951580048,2.0,0.0,0.0962250456213951,11.8808212280273,0.0,0.0,0.0,0.0,0.20497927069664,0.0,0.0,39.8829002380371,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,26.2719268798828,0.0,0.0,2.01623344421387,0.34799998998642,-6.97099781036377,4.0,-3.48549890518188,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,4.0,1.73205077648163,12.0,26.3144702911377,0.0,0.0,0.0,0.0,1.73205077648163,0.166402727365494,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.810365974903107,0.0,0.0,0.0,0.0,0.0,0.495076507329941,58.015998840332,34.1399993896484,0.0,-0.280141919851303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0205020904541,0.0,24.0300006866455,0.0,64.6534423828125,0.0,0.0,20.7090682983398,0.0,0.442501395940781,0.0,0.0,9.0,0.0,-0.117413401603699,0.0,0.0,-0.0587067008018494,0.0,0.0,0.0,4.53562116622925,0.0,0.5,0.0,0.0,1.0,0.285714119672775,0.0,0.0,243.662460327148,0.0,-0.280600011348724,0.0,0.4161,0.0,9.0,0.0,0.0,33.0994720458984,0.0,8.78261947631836,0.0,4.0,2.0,1.56052386760712,0.0,1.33333337306976,0.577350258827209,0.0,0.0,2.0,4.0,,0.0,0.0,1.33333333333333,0.0,0.0,0.0,2.26371026039124,0.0,0.0,0.0,0.0,6.46437883377075,0.0,0.0,0.0,0.0,0.8123619556427,0.0,5.90892601013184,0.555803835391998,0.0,0.0,0.439683973789215,0.272204846143723,4.27311706542969,0.548828482627869,0.0,0.0,0.0,4.43865299224854,0.0,0.0,0.0,0.0,0.0,0.0,39.6477241516113,3.0,0.0,0.0,0.0,0.0,0.0,31.6298027038574,0.0,0.0,0.223229914903641,0.110716313123703,0.0,25.3519535064697,7.0,0.0,0.0,0.0,0.212809130549431,0.0,0.333176523447037,1.24000000953674,0.0,0.0,1.08309066295624,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.087612047791481,0.557498574256897,45.82,0.0,0.0,-0.00135040213353932,0.0,3.0,0.0,0.0,0.0,0.147926777601242,-0.0424556247889996,0.0,0.0,0.5,0.0,0.0787363573908806,0.0262841023504734,0.0,0.0,0.0,1.24417495727539,0.0,0.0,12.0,107.820983886719,0.0,2.0,0.0,1.0,-28.6092376708984,0.0,0.0,0.0,0.0,0.0,0.0,-14.3046188354492,3.71501851081848,16.0168685913086,3.0,0.0,0.0,3.25175404548645,3.37390065193176,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.50187182426453,135.841491699219,2.0,11.9999990463257,0.0,15.086,36.0442047119141,0.0,0.0,0.0,1.6518839597702,0.0,0.0,0.0745356008410454,6.40444898605347,0.0,0.0,0.0,0.0,0.5,0.0,0.0,8.30230045318604,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.0,,0.0,0.0,,1.51699995994568,,3.0,,0.0,5.0,0.0,0.0,19.0,0.0,0.0,0.0,11.5436058044434,0.0,0.0,16.0,7.70270872116089,80.0,,0.0,0.0,0.0,3.0,6.80506134033203,0.277933925390244,0.5,0.0,0.0,0.0,0.0,0.0,5.40193462371826,0.0,0.338061690330505,0.0,0.0,,4.29859685897827,0.638012588024139,0.0,2.8039402961731,0.831232190132141,,234.171997070312,132.679992675781,2.17042803764343,-0.350755363702774,0.710414528846741,0.0,0.0,1.28603947162628,0.0,0.0,0.0,0.0,2.0,0.0,4.0,,0.0,,0.0,244.080001831055,0.0,,0.0,0.113077633082867,,0.0,,0.0,10.0,251.0,0.107108667492867,,1.0,0.114507332444191,,0.0,4.0,0.0,13.5580348968506,0.0,0.512992799282074,0.0,0.0,1.0,,0.75394743680954,0.0,,0.0,0.239399999380112,0.0,3.0523,0.0,473.0,0.0,2.0,,0.0,,0.0,12.4567470550537,10.0,,0.0,5.55765581130981,1.03745746612549,3.0,0.0,5.0,12.4567474048443,3.02972650527954,0.0,5.0,5.55765595463138,0.0,0.25,0.0,8.54774475097656,3.02972651605232,0.0,2.52506470680237,0.0,26.821964263916,0.0,0.0,,1.0,4.95305967330933,0.0,26.3055934906006,,0.0,1.0,3.49143624305725,,23.2737045288086,,0.176470588235294,2.43306875228882,0.0,33.297119140625,2.32489705085754,0.0,0.0,1.69454097747803,0.0,26.7674541473389,883.160827636719,17.0,3.07844924926758,0.873986423015594,27.6612510681152,3.4332103729248,0.0,1021.52349853516,0.0,3.0,,,0.527350664138794,1378.6884765625,21.0,0.0,0.0,0.27908980846405,,1044.98400878906,,1.46000003814697,0.0,0.0,,950.627868652344,3.0,0.0,1.0,,10.0,0.235702261328697,0.0,0.50411731004715,,132.68,0.287457466125488,0.0,-0.326386094093323,0.0,17.0,0.0,1.0,0.0,,0.0941291823983192,0.0,0.474854648113251,0.5,0.015651723369956,0.0573123581707478,,-0.0442486554384232,0.0,0.0,,0.0,0.0,80.0,,0.0,2.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.68811810016632,,9.89373207092285,31.9720726013184,17.0,6.43187379837036,0.0,,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,1.0,3.40983009338379,,16.0,11.9989995956421,0.0,59.4188,,0.0,1.0,1.0,,0.0,1.0,0.335922211408615,,0.0,0.0,0.0,0.0239986199885607,,0.0,0.0,22.1271991729736,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,11.3648300170898,0.0,0.0,3.4026951789856,-0.367000013589859,-6.61929750442505,4.0,-2.57551908493042,0.0,3.0,1.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,8.76993560791016,0.0,0.0,1.0,1.0,1.0,0.0072840116918087,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.527751624584198,0.0,0.0,0.0,0.0,0.0,0.5457524061203,52.0359992980957,38.0499992370605,0.0,-0.375708431005478,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,34.1942710876465,0.0,187.44384765625,0.0,109.019996643066,0.0,157.981506347656,0.0,0.0,24.147159576416,0.0,0.15447148680687,0.0,0.0,14.0,0.0,-0.0899699106812477,0.0,0.0,-0.0350066162645817,0.0,0.0,0.0,7.42565584182739,0.0,0.0,0.0,0.0,0.0,0.404845207929611,0.0,0.0,237.047958374023,0.0,-0.6632000207901,0.0,-0.5304,0.0,10.0,0.0,2.0,62.2075157165527,0.0,36.2319602966309,1.0,4.0,3.0,3.97421026229858,0.0,3.0,0.0,0.0,0.0,2.0,4.0,4.0,0.0,2.0,3.0,0.0,0.0,0.0,2.7844569683075,4.0,0.0,0.0,0.0,11.0543441772461,0.0,0.0,0.126065447926521,2.0,1.34933531284332,0.0,4.71997594833374,0.374779522418976,0.0,1.0,0.557677507400513,0.178847908973694,3.52617335319519,0.608564913272858,0.333333333333333,0.20412415266037,0.0,2.33237051963806,0.0,0.0,0.0,0.0,0.0,1.16618525981903,98.1918869018555,3.0,0.0,0.0,0.0,0.0,0.0,77.1634368896484,0.0,1.0,0.566922068595886,0.166609719395638,0.0,48.205078125,12.0,0.0,0.0,0.0,0.240906774997711,20.1300659179688,0.241393774747849,1.46000003814697,0.0,0.0,2.96306324005127,0.0,2.0,0.0,0.0,0.87393456697464,0.0,0.0,0.0,0.0258971359580755,0.845528483390808,38.05,0.0,0.0,-0.0077446112409234,0.0,3.0,0.0,0.0,0.0,0.492467075586319,-0.00475293956696987,0.0,0.0,0.333333343267441,-0.000451017724117264,0.439834237098694,0.0540177188813686,0.0,0.0,0.0,2.22720813751221,0.0,0.0,10.0,41.8991928100586,0.0,0.0,0.0,0.5,-24.4036388397217,0.0,0.0,1.0,0.0,0.0,0.0,-9.49527263641357,5.50450658798218,14.113076210022,3.0,0.0,0.0,7.13416481018066,5.82073593139648,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27146291732788,229.343032836914,2.0,11.9989995956421,0.0,17.8641,133.577865600586,0.0,2.0,0.0,1.30737638473511,2.0,0.0,0.0,14.6518859863281,0.0,0.0,0.0,0.0,0.465259522199631,0.0,0.0,18.5746002197266,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,49.1901664733887,0.0,0.0,6.11163139343262,0.409000009298325,-40.9670639038086,0.0,-7.57400798797607,0.0,4.16992521286011,2.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,9.0,4.19837713241577,42.0,7.74248600006104,0.0,0.0,0.0,0.0,3.87279200553894,0.160536900162697,0.0,0.0,0.0,0.0,0.0,0.0,2.86036610603333,0.0,0.0,0.0,0.0,0.548727810382843,1.81676292419434,0.571411728858948,0.0,1.33160018920898,0.458181768655777,0.608439147472382,135.532997131348,52.0400009155273,0.504473328590393,-0.302876174449921,0.517970085144043,0.0,0.0,0.0680413842201233,0.0,6.0,0.0,0.0,0.0,1.0,0.0,41.4395713806152,0.0,56.8157043457031,0.0,184.029998779297,0.0,285.95068359375,0.0,0.0,40.8883171081543,0.0,0.417262226343155,0.0,6.0,67.0,0.0240562614053488,-0.347508668899536,0.0,0.0550550147891045,-0.0642475485801697,0.0,3.0,0.0,6.75244903564453,0.0,0.0,0.0,0.0,0.0,0.466731607913971,0.0,0.0,301.908508300781,0.0,-0.621299982070923,0.0,1.5044,0.0,84.0,0.0,0.0,68.6977310180664,0.25,57.2135543823242,0.0,7.11111116409302,5.0,6.46491718292236,0.0,2.72222232818604,0.760079681873322,3.0,0.0,2.0,7.11111111111111,1.70414197444916,0.0,2.0,2.72222222222222,0.0,0.16666667163372,0.0,5.5206446647644,1.70414201183432,0.0,1.65096366405487,0.0,19.607551574707,0.0,0.0,0.120692603290081,2.0,2.88233089447021,0.0,17.4327297210693,0.526159405708313,0.0,0.0,2.18815040588379,0.369963467121124,11.2841081619263,2.26108050346375,0.0,1.3642612695694,0.0,16.5682163238525,1.47827804088593,0.0,0.0,0.679777145385742,0.0,17.0104885101318,498.368713378906,9.0,1.55802857875824,0.447884202003479,6.64409589767456,2.07593297958374,0.0,541.586669921875,0.0,0.0,0.0157665833830833,0.00257976679131389,0.123998917639256,677.832336425781,16.0,0.0,0.0,0.0157485194504261,0.220592573285103,513.872619628906,0.149083182215691,1.78999996185303,0.0,0.0,8.76686668395996,178.294006347656,2.0,0.0,0.0,0.879307389259338,6.0,0.0,0.0,0.0609119385480881,0.582737743854523,52.04,0.0680413842201233,0.0,-0.0117154391482472,0.0,9.0,0.0,0.0,0.0,0.485321700572968,-0.0168144591152668,0.0,0.20412415266037,0.400000005960464,-0.00374627718701959,0.386013686656952,0.0548395365476608,-0.010968217626214,0.0,0.0,3.83478450775146,0.0,0.0,42.0,143.266174316406,0.0,0.0,0.0,0.666666686534882,-119.316429138184,0.0,0.0,0.0,1.0,0.0,1.65096366405487,-22.0592708587646,8.88063430786133,34.9688529968262,9.0,5.85380077362061,0.0,15.0152063369751,3.33430361747742,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.66568040847778,200.081878662109,8.0,11.8500003814697,0.0,40.2768,166.63427734375,0.0,2.0,0.0,1.54161882400513,0.0,0.0,0.343221783638,18.8290481567383,0.0,0.0,0.0,0.0545544736087322,0.363095372915268,0.0,0.0,42.771598815918,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0,112.342224121094,0.0,0.0,7.96052408218384,0.898000001907349,-167.5361328125,12.0,-18.8109111785889,0.908560276031494,4.58496236801147,0.0,0.0,11.0,0.0,0.0,0.0,9.23420429229736,0.0,0.0,12.0,5.84606504440308,44.0,3.0077657699585,0.0,0.0,0.0,8.0,3.93915748596191,0.184893444180489,0.0,0.0,0.0,0.0,0.0,0.0,2.62877511978149,0.0,0.0,0.0,0.0,0.473630160093307,1.82685959339142,0.179558381438255,0.0,1.2742737531662,0.250215739011765,0.699516892433167,226.42199420929,27.6900005340576,0.68454122543335,-0.357339948415756,0.230193644762039,0.0,0.0,0.348461717367172,0.0,0.0,5.0,0.0,0.0,3.0,1.0,28.4219074249268,0.0,-13.7828702926636,0.0,352.059997558594,0.0,696.687683105469,0.0,0.0,59.7382621765137,0.0,0.514751553535461,0.0,0.0,129.0,0.0,-0.767649710178375,0.0,0.0,-0.0861914977431297,0.0,0.0,1.0,19.0332775115967,0.0,0.0,0.0,0.0,0.0,0.381455332040787,0.0,0.0,438.745666503906,0.0,1.12810003757477,0.0,1.9937,0.0,238.0,0.0,2.0,105.903312683105,0.0,157.933776855469,0.0,12.0,8.0,9.09686851501465,0.0,9.09090900421143,0.20412415266037,0.0,0.0,3.0,12.0,7.43801641464233,0.0,3.0,9.09090909090909,0.0,0.0,0.0,8.73930931091309,7.43801652892562,0.0,0.0,0.0,26.8407230377197,0.0,0.0,0.0608387850224972,0.0,4.9009256362915,0.0,37.4616661071777,0.447664558887482,0.0,0.0,2.51223731040955,0.351065188646317,18.8477649688721,2.79466271400452,0.727272727272727,1.495081782341,0.0,21.124324798584,0.433012694120407,0.0,0.0,0.941751778125763,0.0,19.0683345794678,508.957275390625,11.0,0.654647946357727,0.543282866477966,20.9097862243652,0.696923434734344,0.0,500.190856933594,0.0,8.0,0.977876961231232,0.122840777039528,0.255511283874512,510.253051757812,23.0,0.0,0.0,0.142036244273186,0.144570529460907,502.404876708984,0.0990718379616737,1.46000003814697,0.0,0.0,18.5321731567383,467.279357910156,3.0,0.0,0.0,0.939161241054535,0.0,0.0,0.0,0.694509625434875,0.485248476266861,27.69,0.0,0.0,-0.488427400588989,0.0,11.0,0.0,0.0,3.0,0.723651766777039,0.067335419356823,0.0,0.0,0.5,0.230953961610794,1.27260959148407,0.041681807488203,-0.245941653847694,0.0,0.0,4.18798398971558,0.0,0.0,44.0,240.475219726562,0.0,0.0,0.0,1.0,-358.621063232422,0.0,0.0,0.0,3.0,0.0,2.99395751953125,-40.2658729553223,8.30350685119629,34.9710578918457,11.0,2.80488777160645,0.0,37.9377708435059,0.336492985486984,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.92080450057983,226.692352294922,0.0,11.9985628128052,0.0,48.937,338.066650390625,0.0,0.0,0.0,1.30275011062622,3.0,0.0,0.117851130664349,19.4723892211914,0.0,0.0,0.0,0.0,0.238945618271828,0.0,0.0,48.6879005432129,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.0,47.0799560546875,0.0,0.0,8.76034355163574,1.51600003242493,-52.6853828430176,4.0,-9.18342304229736,0.0,4.45943164825439,0.0,0.0,11.0,0.0,0.0,0.0,8.26758480072021,1.0,0.0,11.0,5.18154048919678,50.0,10.6758546829224,0.0,0.0,1.63299322128296,2.0,4.75544691085815,0.232823744416237,0.0,0.0,0.0,0.0,1.04004192352295,1.0,2.94016623497009,0.0,0.0,0.0,0.0,0.527471125125885,2.23148417472839,0.358292639255524,0.0,1.74555850028992,0.347525507211685,0.892589688301086,140.10099697113,56.1100006103516,0.788991153240204,-0.357173413038254,0.360471665859222,0.0,0.0,0.532657027244568,0.0,5.0,0.0,0.0,0.0,0.0,0.0,107.769264221191,0.0,93.1011581420898,0.0,331.029998779297,0.0,399.411376953125,0.0,0.0,44.6296119689941,0.0,0.369575649499893,0.0,6.0,115.0,0.0277777779847383,-0.413577973842621,0.0,0.0416666679084301,-0.0720894783735275,0.0,2.0,0.0,11.5920696258545,0.0,0.0,0.0,0.0,0.0,0.288198471069336,0.0,0.0,249.147018432617,0.0,1.32850003242493,0.0,1.8997,0.0,166.0,0.0,1.0,80.3092727661133,0.0,89.8710403442383,0.5,9.09090900421143,7.0,6.74561262130737,0.0,4.13265323638916,0.901047587394714,4.0,0.0,3.0,9.09090909090909,3.26530623435974,0.0,3.0,4.13265306122449,0.0,0.0,0.0,6.25661468505859,3.26530612244898,0.0,0.965489387512207,0.0,23.7499294281006,0.0,0.0,0.301945507526398,3.0,3.29497408866882,1.0,12.4944448471069,0.436678141355515,0.0,3.0,2.33963227272034,0.165720745921135,11.8306474685669,1.45177054405212,0.181818181818182,1.31430613994598,0.0,15.7992906570435,1.05047678947449,0.0,0.0,0.773613035678864,0.0,11.8306474685669,536.6259765625,11.0,1.38447082042694,0.514938712120056,9.16273975372314,1.6854807138443,0.0,577.956237792969,0.0,2.0,0.417523056268692,0.0476605817675591,0.188523501157761,707.177551269531,21.0,0.0,0.0,0.0761425420641899,0.339964002370834,559.677734375,0.197282612323761,2.00999999046326,0.0,0.0,13.4875421524048,348.459045410156,3.0,0.0,1.0,0.698054492473602,6.0,0.0,0.0,0.139927044510841,0.630424380302429,56.11,0.0833333358168602,1.0,-0.117422834038734,0.0,11.0,0.0,0.0,0.0,0.705483794212341,0.0606911815702915,0.0,0.142258897423744,0.428571432828903,-0.00768641661852598,1.76491224765778,0.052952766418457,-0.00368866696953773,0.0,0.0,6.8910493850708,0.0,0.0,50.0,131.907562255859,0.0,0.0,0.0,0.75,-147.612716674805,0.0,0.0,1.0,0.0,0.0,3.30192732810974,-25.729907989502,8.52332019805908,15.9979438781738,11.0,6.29469060897827,1.0,26.4248790740967,4.64361047744751,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.61589288711548,225.008712768555,10.0,11.9962921142578,0.0,45.1572,251.79866027832,0.0,3.0,1.0,1.25234770774841,0.0,0.0,0.305901706218719,18.8997039794922,0.0,0.0,0.0,0.0,0.300135612487793,0.0,0.0,45.5429992675781,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.0,81.7914428710938,0.0,0.0,13.6405763626099,2.33699989318848,-104.11457824707,2.0,-10.3248014450073,0.0,5.08746290206909,1.0,0.0,22.0,0.0,0.0,0.0,12.0875759124756,0.0,0.0,17.0,8.29202461242676,82.0,3.53209638595581,0.0,0.0,1.23449110984802,3.0,6.90607595443726,0.104167252779007,1.0,0.0,0.0,0.0,1.11104762554169,1.0,5.70336294174194,0.0,0.0,0.0,0.0,0.598395884037018,4.29105091094971,0.519709348678589,0.0,3.38411498069763,0.570058226585388,0.788095653057098,214.16299533844,59.9700012207031,1.85076665878296,-0.347041964530945,0.545248508453369,0.0,0.0,1.1806515455246,0.0,12.0,0.0,0.0,0.0,0.0,0.0,33.7218475341797,0.0,151.914108276367,0.0,689.039978027344,0.0,620.528625488281,0.0,0.0,43.1053619384766,0.0,0.344184726476669,0.0,12.0,282.0,0.0561312772333622,-0.438122242689133,2.0,0.0488124862313271,-0.0434475652873516,0.0,4.0,0.0,16.787691116333,0.0,0.0,0.0,0.0,0.0,0.387021064758301,0.0,0.0,453.759643554688,0.0,0.217899993062019,0.0,3.6928,0.0,580.0,0.0,0.0,155.846755981445,0.0,198.381622314453,0.365148365497589,13.4320983886719,10.0,10.6882638931274,0.0,6.80529308319092,0.810617208480835,8.0,0.0,4.0,13.4320987654321,4.0,0.0,4.0,6.80529300567108,0.0,0.117851130664349,0.0,9.49882793426514,4.0,0.0,2.10257887840271,0.0,35.6503105163574,0.0,0.0,0.0691756457090378,1.0,5.19697856903076,0.0,18.8544330596924,0.457426488399506,0.0,0.0,3.4618022441864,0.170088425278664,19.5227279663086,2.32010412216187,0.166666666666667,2.25419449806213,0.0,24.9936656951904,1.88694846630096,0.0,0.0,1.37216150760651,0.0,24.8795032501221,916.188659667969,18.0,2.53965830802917,0.859252214431763,18.2150402069092,3.10130476951599,0.0,1018.98681640625,0.0,3.0,1.17659771442413,0.0862571820616722,0.325603753328323,1294.36608886719,30.0,0.0,0.0,0.1608045399189,0.307740807533264,1185.32141113281,0.0975557118654251,2.45000004768372,0.0,0.0,38.1999359130859,847.443725585938,3.0,0.0,0.0,0.930824339389801,12.0,0.0,0.0,0.239372387528419,0.655815243721008,59.97,0.170103460550308,0.0,-0.0838342383503914,0.0,18.0,0.0,0.0,1.0,0.834805309772491,-0.0622194483876228,0.0,0.236435204744339,0.5,-0.00147466454654932,0.0474804118275642,0.0449770465493202,0.0137823270633817,0.0,0.0,10.1438751220703,0.0,0.0,82.0,167.78369140625,0.0,0.0,0.0,1.0,-213.576477050781,0.0,0.0,0.0,0.0,0.0,8.36953830718994,-21.1798839569092,8.78825092315674,15.9949197769165,18.0,9.66111278533936,0.0,79.5315628051758,1.85815179347992,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.93019866943359,319.697784423828,16.0,11.8500003814697,0.0,68.0244,406.952117919922,0.0,1.0,0.0,1.44284343719482,0.0,0.0,0.291330099105835,21.9254760742188,0.0,0.0,0.0,0.0196418557316065,0.272582799196243,0.0,0.0,70.7602996826172,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,53.0561065673828,0.0,0.0,3.10556173324585,0.833999991416931,-33.0175743103027,5.0,-9.04608726501465,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,5.0,2.41421365737915,14.0,12.9270191192627,0.0,0.0,0.0,2.0,1.35355341434479,0.186238631606102,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.727145254611969,0.353553384542465,0.0,0.0,0.0,0.0,0.627651691436768,110.926997184753,9.22999954223633,0.0,-0.337501972913742,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,23.8368091583252,0.0,-10.6238269805908,0.0,44.0299987792969,0.0,199.439346313477,0.0,0.0,44.5817718505859,0.0,0.516574859619141,0.0,0.0,24.0,0.0,-0.321471929550171,0.0,0.0,-0.0880762189626694,0.0,0.0,0.0,7.12882804870605,0.0,0.0,0.0,0.0,0.0,0.7504802942276,0.0,0.0,296.643280029297,0.0,0.924300014972687,0.0,1.3956,0.0,20.0,0.0,0.0,49.6513824462891,0.0,30.8987636566162,0.0,5.0,4.0,5.24148321151733,0.0,4.0,0.0,0.0,0.0,1.0,5.0,4.0,0.0,1.0,4.0,0.0,0.0,0.0,4.09024858474731,4.0,0.0,0.0,0.0,11.3491716384888,0.0,0.0,0.0743784382939339,0.0,2.18091773986816,0.0,21.1999759674072,0.498882681131363,0.0,0.0,0.858777821063995,0.216235861182213,8.56765842437744,0.671533823013306,0.5,0.462910056114197,0.0,8.86397171020508,0.0,0.0,0.0,0.262445330619812,0.0,5.90347480773926,156.442977905273,4.0,0.0,0.0,8.71275329589844,0.0,0.0,131.628326416016,0.0,2.0,0.451100260019302,0.145255610346794,0.0,94.4086608886719,9.0,0.0,0.0,0.0,0.228881388902664,58.8737564086914,0.240013495087624,1.35000002384186,0.0,0.0,2.5290310382843,22.8639373779297,1.0,0.0,0.0,0.925621569156647,0.0,0.0,0.0,0.28129854798317,0.483425140380859,9.23,0.0,0.0,-0.241093024611473,0.0,4.0,0.0,0.0,1.0,0.300842374563217,0.153912678360939,0.0,0.0,0.5,-0.0687064453959465,0.854330480098724,0.051033116877079,0.0152375204488635,0.0,0.0,1.98292756080627,0.0,0.0,14.0,165.551956176758,0.0,0.0,0.0,1.0,-103.025352478027,0.0,0.0,0.0,2.0,0.0,0.5,-28.2266750335693,6.16513395309448,34.9701538085938,4.0,0.0,0.0,6.23527908325195,1.26053285598755,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.77278184890747,154.928131103516,0.0,11.998706817627,0.0,22.525,96.4139938354492,0.0,0.0,0.0,1.97650825977325,0.0,0.0,0.0,16.3550987243652,0.0,0.0,0.0,0.0,0.542313277721405,0.0,0.0,22.2912998199463,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,44.3050193786621,0.0,0.0,7.20184755325317,-1.71599996089935,-46.9028053283691,4.0,-9.74334144592285,0.0,4.32192802429199,1.0,0.0,11.0,0.0,0.0,0.0,7.39734125137329,1.0,0.0,10.0,4.8425350189209,44.0,10.1559009552002,0.0,0.0,0.0,2.0,3.78362226486206,0.244296982884407,0.200000002980232,0.0,0.0,0.0,0.0,0.0,3.09851837158203,0.0,0.0,0.0,0.0,0.563698053359985,2.03653573989868,0.260300755500793,0.0,1.41711032390594,0.250304788351059,0.754344582557678,130.085997581482,68.0100021362305,0.569035589694977,-0.27377125620842,0.180872112512589,0.0,0.0,0.319035589694977,0.0,2.0,0.0,0.0,1.0,0.0,0.0,96.2562713623047,0.0,108.99333190918,0.0,199.039993286133,0.0,378.057769775391,0.0,0.0,50.2211074829102,0.0,0.34739887714386,0.0,6.0,90.0,0.0248451996594667,-0.367768347263336,0.0,0.0124225998297334,-0.0763982459902763,0.0,1.0,0.0,8.61044883728027,0.0,0.0,0.0,0.0,0.0,0.199850246310234,0.0,0.0,260.862152099609,0.0,-1.70729994773865,0.0,-0.3149,3.0,121.0,0.0,0.0,83.2285461425781,0.0,88.1085815429688,0.816496610641479,8.10000038146973,6.0,8.19154167175293,0.0,4.0,0.402368932962418,4.0,0.0,4.0,8.1,2.28571438789368,0.0,4.0,4.0,0.0,0.117851130664349,0.0,5.24221324920654,2.28571428571429,0.0,1.0,0.0,19.3295516967773,0.0,0.0,0.269536018371582,2.0,2.75321388244629,1.0,11.8544330596924,0.444035589694977,0.0,1.0,1.70935046672821,0.212848737835884,11.1906356811523,1.53290414810181,0.2,1.07360363006592,0.0,13.5502986907959,1.08925569057465,0.0,0.0,0.586622178554535,0.0,12.8823909759521,429.152160644531,10.0,1.33925569057465,0.307913690805435,8.49511051177979,1.37377345561981,0.0,460.870361328125,0.0,2.0,0.289373338222504,0.040180429816246,0.0854465588927269,546.823059082031,17.0,0.0,0.0,0.034988209605217,0.310228139162064,455.392456054688,0.230724766850471,1.67999994754791,0.0,0.0,10.2466516494751,253.048461914062,4.0,0.0,0.0,0.730463981628418,6.0,0.0,0.0,0.230345711112022,0.65260112285614,68.01,0.102062076330185,0.0,-0.109142914414406,0.0,10.0,0.0,0.0,0.0,0.690865874290466,0.0139139862731099,0.0,0.0589255653321743,0.5,0.0307378731667995,2.91487336158752,0.0642304793000221,-0.128197506070137,0.0,0.0,5.37957000732422,0.0,0.0,44.0,124.062538146973,0.0,1.0,0.0,1.0,-131.336853027344,0.0,0.0,1.0,0.0,0.0,3.30192732810974,-27.2832221984863,8.39600563049316,15.9949178695679,10.0,4.29827976226807,0.0,19.8347778320312,0.943277776241302,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,4.60374212265015,233.055877685547,10.0,11.8500003814697,0.0,35.8906,246.720916748047,0.0,2.0,0.0,1.20758390426636,0.0,0.0,0.134364366531372,22.9378852844238,0.0,0.0,0.0,0.0170103460550308,0.258414387702942,0.0,0.0,38.8917999267578,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,131.325241088867,0.0,0.0,27.5448474884033,6.34200000762939,-212.245193481445,6.0,-9.34438800811768,0.0,5.80735492706299,0.0,0.0,41.0,0.0,0.0,0.0,19.7693748474121,5.0,0.454280138015747,28.0,13.6858720779419,138.0,2.09810042381287,0.0,0.0,6.99716281890869,8.0,11.5511894226074,0.0761179253458977,0.0,0.0,0.0,0.0,2.81658959388733,3.0,9.24487113952637,0.0,0.0,0.0,0.0,0.496205627918243,7.76180648803711,1.40484130382538,0.0,6.39319515228271,1.96607422828674,0.967082679271698,342.291991233826,12.4700002670288,4.03773736953735,-0.344497978687286,2.39179992675781,0.0,0.0,3.02909231185913,0.0,15.0,3.0,0.0,0.0,0.0,1.0,15.3023872375488,0.0,385.935485839844,0.0,2725.02001953125,0.0,1196.92199707031,0.0,0.0,40.8353614807129,0.0,0.239439532160759,1.0,18.0,644.0,0.0919278040528297,-0.386977314949036,0.0,0.0573041327297688,-0.0170372109860182,0.0,4.0,0.0,35.5990028381348,0.0,0.0,0.0,0.0,0.0,0.459863603115082,0.0,0.0,725.284790039062,0.0,3.6470000743866,0.0,4.579,0.0,2141.0,0.0,3.0,417.144104003906,0.0,674.179870605469,0.0,22.6800003051758,14.0,20.8977546691895,0.0,12.0,1.35956633090973,14.0,0.0,1.0,22.68,6.76000022888184,0.0,1.0,12.0,0.0,0.224513411521912,0.0,17.0596866607666,6.76,0.0,6.53404712677002,0.0,66.9990005493164,0.0,0.0,0.0206625070422888,1.0,9.9068489074707,2.0,29.1344566345215,0.292304009199142,1.0,1.0,7.11527252197266,0.126888826489449,31.1627388000488,3.4951331615448,0.266666666666667,4.7902660369873,0.0,40.1624603271484,2.9704258441925,0.0,0.0,3.34842014312744,0.0,42.2176513671875,2078.65356445312,30.0,5.04136896133423,2.30556273460388,44.1624603271484,7.260573387146,1.0,2396.72265625,0.0,8.0,1.76222217082977,0.0639764741063118,1.23510336875916,3232.0029296875,57.0,0.0,0.0,0.767329394817352,0.356851041316986,3515.61865234375,0.0467898212373257,4.09999990463257,0.0,0.0,123.332458496094,3506.79736328125,1.0,0.0,0.0,0.979337513446808,18.0,0.0,0.0,0.246040821075439,0.76056045293808,13.67,0.287457466125488,1.0,-0.140002518892288,0.0,30.0,0.0,0.0,1.0,1.22920250892639,-0.0517990402877331,0.0,0.22488921880722,0.5,0.134300261735916,13.3006086349487,0.0381019562482834,-0.0798024237155914,0.0,0.0,22.2874908447266,0.0,0.0,138.0,177.325836181641,0.0,0.0,0.0,1.0,-286.590423583984,0.0,0.0,0.0,0.0,0.0,28.786205291748,-12.6175403594971,12.8652935028076,15.9949216842651,30.0,29.4478054046631,0.0,288.150451660156,0.264865815639496,0.0,1.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,5.54172658920288,563.261291503906,21.0,11.9932527542114,0.0,120.8397,910.33154296875,0.0,0.0,0.0,1.24837327003479,4.0,0.0,0.78515750169754,28.2178192138672,0.0,0.0,0.0,0.0932265371084213,0.212925404310226,0.0,0.0,132.098602294922,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,92.8682174682617,0.0,0.0,3.56451725959778,3.88199996948242,-61.5122337341309,8.0,-10.2520389556885,0.0,4.0,0.0,0.0,9.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,3.25,38.0,8.48928165435791,0.0,0.0,0.0,1.0,4.5,0.357137441635132,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.0,0.884060978889465,0.0,6.56038331985474,0.0,0.0,2.47959184646606,0.592920899391174,236.739994049072,0.0,0.0,-0.136371359229088,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,-304.742858886719,0.0,7.05999994277954,0.0,201.849624633789,0.0,0.0,33.6416053771973,0.0,1.0,0.0,0.0,34.0,0.0,-0.662360489368439,0.0,0.0,-0.110393412411213,0.0,0.0,0.0,2.51999998092651,0.0,0.0,0.0,0.0,0.0,0.49996629357338,0.0,0.0,304.742858886719,0.0,3.37639999389648,0.0,3.7268,0.0,58.0,0.0,2.0,0.0,0.0,0.0,0.0,8.0,3.0,0.0,0.0,1.75,2.5,0.0,0.0,0.0,8.0,2.22222232818604,0.5,0.0,1.75,0.0,2.25,0.0,7.80336046218872,2.22222222222222,1.5,0.0,0.0,16.6000003814697,0.0,0.0,0.0,0.0,3.65168023109436,0.0,54.2765197753906,0.500000417232513,0.0,0.0,5.55798292160034,0.284958332777023,18.7104244232178,1.01573896408081,0.142857142857143,2.89285707473755,0.0,69.986946105957,4.5,0.0,0.0,0.0,0.0,78.4147796630859,708.911071777344,7.0,1.5,0.0,0.0,0.0,0.0,771.783020019531,0.0,1.0,1.01569628715515,0.284946382045746,0.0,998.993408203125,8.0,0.0,0.0,0.0,0.0725714564323425,581.665893554688,0.5,1.01999998092651,0.0,0.0,4.1460394859314,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.292480915784836,0.0,0.0,0.0,0.0,-0.109680347144604,0.0,7.0,0.0,0.0,0.0,0.0,-0.146240457892418,0.0,0.0,0.333333343267441,0.109680347144604,11.4000768661499,0.0,0.0,0.0,0.0,1.53308212757111,0.0,0.0,38.0,304.742858886719,0.0,0.0,0.0,0.5,-201.849624633789,0.0,0.0,0.0,6.0,0.0,0.0,-33.6416053771973,12.6744661331177,34.9739570617676,7.0,0.0,0.0,9.29221057891846,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.03598403930664,0.0,0.0,11.998706817627,0.0,40.58,0.0,0.0,0.0,0.0,1.88402760028839,2.0,0.0,3.38643431663513,0.0,0.0,0.0,0.728931486606598,3.7193877696991,0.16666667163372,0.0,0.0,41.8779983520508,2.81159281730652,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.0,93.2197875976562,0.0,0.0,10.7365980148315,2.20499992370605,-127.346153259277,2.0,-11.4612588882446,0.0,5.0,1.0,0.0,21.0,0.0,0.0,0.0,11.5436058044434,1.0,0.0,16.0,7.70270872116089,80.0,0.441576570272446,0.0,0.0,0.0,3.0,6.76628255844116,0.191225305199623,0.5,0.0,0.0,0.0,0.0,0.0,5.58511114120483,0.0,0.288675129413605,0.0,0.0,0.517229914665222,4.19562721252441,0.784009456634521,0.0,2.9540581703186,0.959335803985596,0.87833434343338,228.191997528076,125.0,2.15935635566711,-0.275425553321838,0.891325294971466,0.0,0.0,1.43055689334869,0.0,5.0,1.0,0.0,1.0,0.0,1.0,25.7414245605469,0.0,36.3968086242676,0.0,601.070007324219,0.0,615.241271972656,0.0,0.079056940972805,47.1584625244141,0.0,0.459592163562775,0.0,6.0,252.0,0.106834717094898,-0.627841949462891,0.0,0.114541046321392,-0.0565062910318375,0.0,2.0,2.0,15.9944839477539,0.0,0.5,0.0,0.0,1.0,0.299634635448456,0.0,0.0,424.626800537109,0.0,-0.47189998626709,0.0,2.5271,0.0,472.0,0.0,1.0,109.611755371094,0.0,149.738967895508,1.15470051765442,12.4567470550537,10.0,9.77741527557373,0.111111111938953,5.55765581130981,1.03745746612549,4.0,0.0,5.0,12.4567474048443,3.02972650527954,0.0,4.0,5.55765595463138,0.0,0.25,0.0,8.89976978302002,3.02972651605232,0.0,2.18224716186523,0.0,32.7455177307129,0.0,0.0,0.0571563951671124,2.0,5.25416564941406,0.0,25.1166439056396,0.524204850196838,0.0,1.0,3.84432291984558,0.21021443605423,22.4712314605713,2.25698781013489,0.176470588235294,2.77505731582642,0.0,31.5262813568115,2.42793583869934,0.0,0.0,1.85767018795013,0.0,27.4687175750732,1015.02001953125,17.0,3.05008983612061,1.09794175624847,22.6650505065918,3.25661945343018,0.0,1167.0078125,0.0,3.0,0.794957041740417,0.0740418061614037,0.638539612293243,1560.53942871094,28.0,0.0,0.0,0.343377232551575,0.286807835102081,1306.734375,0.104883171617985,1.67999994754791,0.0,0.0,25.2473449707031,1036.8095703125,3.0,0.0,0.0,0.942843616008759,6.0,0.117851130664349,0.0,0.174915611743927,0.540407836437225,125.0,0.234708055853844,0.0,-0.098772220313549,0.0,17.0,0.0,0.0,0.0,0.738242983818054,0.037061370909214,0.0,0.323895931243896,0.5,-0.0191033855080605,0.222689613699913,0.0482046045362949,0.00737108942121267,0.0,0.0,7.68465280532837,1.0,0.0,80.0,206.985717773438,0.0,2.0,0.0,1.0,-282.760070800781,0.0,0.0,2.0,0.0,0.0,4.25141477584839,-25.4486389160156,10.1661405563354,31.9720726013184,17.0,9.28654956817627,0.0,49.7718124389648,2.37359595298767,1.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,3.58039736747742,243.382522583008,9.0,11.9989995956421,0.0,64.1821,332.481201171875,0.0,3.0,0.0,1.34106934070587,0.0,0.0,0.396617084741592,21.7098236083984,0.0,0.0,0.0,0.0339391753077507,0.20823435485363,0.0,0.0,19.2633991241455,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,90.0093688964844,0.0,0.0,14.0861377716064,-0.582000017166138,-134.588287353516,0.0,-16.0804538726807,0.0,5.0,4.0,0.0,24.0,0.0,0.0,0.0,11.7067422866821,2.0,0.0,16.0,7.57538747787476,82.0,4.4704065322876,0.0,0.0,0.0,1.0,7.05539989471436,0.151954084634781,0.0,0.0,0.0,0.0,0.0,0.0,5.94414329528809,0.0,0.0,0.0,0.0,0.577564299106598,4.03467750549316,0.936467051506042,0.0,3.39886808395386,0.945904433727264,0.759042322635651,200.159996032715,104.080001831055,2.18593811988831,-0.302005261182785,1.09223628044128,0.0,0.0,1.32471287250519,0.0,10.0,0.0,0.0,0.0,0.0,0.0,97.2224731445312,0.0,127.114860534668,0.0,721.039978027344,0.0,736.536376953125,0.0,0.0,62.5426216125488,0.0,0.370969712734222,0.0,12.0,230.0,0.0481125228106976,-0.554699778556824,0.0,0.0796118155121803,-0.0662748888134956,0.0,6.0,0.0,12.6648979187012,0.0,0.0,0.0,0.0,0.0,0.153542309999466,0.0,0.0,395.355102539062,0.0,-2.37120008468628,0.0,1.6824,0.0,440.0,0.0,0.0,152.623306274414,1.04277527332306,228.213012695312,0.0,12.4567470550537,9.0,14.7266397476196,0.0,5.10416650772095,1.27614235877991,6.0,0.0,4.0,12.4567474048443,2.83111119270325,0.0,4.0,5.10416666666667,0.0,0.416666656732559,0.0,8.77350234985352,2.83111111111111,0.0,5.26933193206787,0.0,34.8551025390625,0.0,0.0,0.197374954819679,4.0,4.88076829910278,0.0,17.4399528503418,0.538953304290771,0.0,0.0,3.6873927116394,0.196247175335884,17.6647415161133,2.76436471939087,0.0588235294117647,2.50690865516663,0.0,25.3294811248779,3.11453151702881,0.0,0.0,1.50863575935364,0.0,26.0494575500488,1051.61157226562,17.0,3.48781371116638,1.04163086414337,16.9971122741699,4.9586329460144,0.0,1207.34753417969,0.0,1.0,0.0298178177326918,0.00211682007648051,0.531730711460114,1646.71838378906,30.0,0.0,0.0,0.264090657234192,0.351227015256882,1566.87707519531,0.0829052925109863,2.33999991416931,0.0,0.0,31.6342105865479,1076.45288085938,4.0,0.0,0.0,0.802625060081482,12.0,0.0,0.0,0.0679397881031036,0.629030287265778,104.08,0.136082768440247,0.0,-0.0140925543382764,0.0,17.0,0.0,0.0,0.0,0.940569996833801,-0.0334786921739578,0.0,0.350732952356339,0.444444447755814,0.0145832905545831,5.62258958816528,0.0606952048838139,0.00270501663908362,0.0,0.0,11.2919549942017,0.0,0.0,82.0,182.731353759766,0.0,0.0,0.0,0.800000011920929,-273.232666015625,0.0,0.0,0.0,0.0,0.0,5.46963167190552,-32.6455268859863,10.0137023925781,14.0060987472534,17.0,15.0080585479736,0.0,46.6511116027832,1.29299449920654,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.88872241973877,309.846221923828,16.0,11.8500003814697,0.0,69.5276,463.303680419922,0.0,4.0,0.0,1.27005994319916,0.0,0.0,0.5,29.8970985412598,0.0,0.0,0.0,0.0833333358168602,0.201304972171783,0.0,0.0,73.6706008911133,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,68.2801284790039,0.0,0.0,2.12397623062134,2.41199994087219,-23.1790218353271,3.0,-7.61916828155518,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,4.0,1.73205077648163,12.0,24.3019962310791,0.0,0.0,0.0,0.0,1.73205077648163,0.27433830499649,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.343090027570724,0.0,0.0,0.0,0.0,0.0,0.487032920122147,162.820997238159,0.0,0.0,-0.125714510679245,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,22.0140552520752,0.0,-178.969955444336,0.0,4.03000020980835,0.0,98.6959228515625,0.0,0.0,34.8454856872559,0.0,0.807787954807281,0.0,0.0,9.0,0.0,-0.274219363927841,0.0,0.0,-0.0901385545730591,0.0,0.0,1.0,3.22320699691772,0.0,0.0,0.0,0.0,0.0,0.403893411159515,0.0,0.0,268.721710205078,0.0,1.82099997997284,0.0,2.1425,0.0,9.0,0.0,0.0,16.2471618652344,0.0,5.51541566848755,0.0,4.0,2.0,2.51166152954102,0.0,1.33333337306976,0.577350258827209,0.0,0.0,0.0,4.0,,0.0,0.0,1.33333333333333,0.0,0.0,0.0,4.80909824371338,0.0,0.0,0.0,0.0,9.83679294586182,0.0,0.0,0.0757184252142906,0.0,2.4432008266449,0.0,62.6835975646973,0.400000005960464,0.0,0.0,3.31373596191406,0.381421357393265,12.5561504364014,0.810129880905151,0.0,0.0,0.0,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,228.361831665039,3.0,0.0,0.0,0.0,0.0,0.0,194.132553100586,1.0,0.0,0.479520052671432,0.225765258073807,0.0,135.155410766602,5.0,0.0,0.0,0.0,0.0446100309491158,0.0,0.710292398929596,1.24000000953674,0.0,0.0,1.46446228027344,0.0,0.0,0.0,0.0,0.924281597137451,0.0,0.0,0.0,0.129209727048874,0.192212015390396,0.0,0.0,0.0,-0.0963552892208099,0.0,3.0,0.0,0.0,0.0,0.0652501136064529,0.031750425696373,0.0,0.0,0.5,0.0,3.31604099273682,0.0297142062336206,0.0,0.0,0.0,0.834326267242432,0.0,0.0,12.0,234.852874755859,0.0,0.0,0.0,1.0,-79.7253799438477,0.0,0.0,0.0,3.0,0.0,0.0,-26.2065029144287,9.64176177978516,78.9185180664062,3.0,0.0,0.0,3.91255211830139,15.6364164352417,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.52099990844727,55.8829116821289,0.0,11.9998188018799,0.0,24.421,18.9705429077148,0.0,0.0,0.0,1.14698350429535,0.0,0.0,1.4578629732132,8.63898277282715,0.0,0.0,0.0,0.0,0.36738058924675,0.0,0.0,24.172700881958,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,53.2990379333496,0.0,0.0,6.91675806045532,2.23900008201599,-41.3916206359863,2.0,-6.20380306243896,0.0,4.45943164825439,0.0,0.0,14.0,0.0,0.0,0.0,8.26758480072021,0.0,0.0,11.0,5.25321865081787,50.0,4.63512086868286,0.0,0.0,1.01626551151276,2.0,4.36065673828125,0.189124897122383,0.0,0.0,0.0,0.0,0.816496610641479,1.0,3.34855341911316,0.0,0.0,0.0,0.0,0.500692009925842,2.62088251113892,0.347062289714813,0.0,1.79927670955658,0.409329682588577,0.82075822353363,146.080996513367,43.3699989318848,0.702221035957336,-0.371313691139221,0.345112711191177,0.0,0.0,0.34432190656662,0.0,6.0,0.0,0.0,0.0,0.0,0.0,10.3947858810425,0.0,38.2402267456055,0.0,214.039993286133,0.0,268.835357666016,0.0,0.0,29.4612617492676,0.0,0.44476717710495,0.0,6.0,89.0,0.0277777779847383,-0.345402747392654,0.0,0.0237628296017647,-0.0517691858112812,0.0,2.0,0.0,10.8244485855103,0.0,0.5,0.0,0.0,1.0,0.216244518756866,0.5,0.0,335.7783203125,0.0,-0.0983999967575073,0.0,2.1266,0.0,150.0,0.0,0.0,66.5367736816406,0.0,51.6719436645508,0.0,9.09090900421143,5.0,3.99489331245422,0.0,4.13265323638916,0.636082768440247,4.0,0.0,3.0,9.09090909090909,2.21453285217285,0.0,1.0,4.13265306122449,0.0,0.20412415266037,0.0,5.98135948181152,2.21453287197232,0.0,1.0,0.0,20.4935512542725,0.0,0.0,0.0300277099013329,0.0,3.02847790718079,0.0,13.6833953857422,0.427006334066391,0.0,0.0,1.92895865440369,0.391171395778656,12.9373016357422,2.70563793182373,0.181818181818182,1.28186655044556,0.0,16.4352073669434,1.48758697509766,0.0,0.0,0.780607521533966,0.0,16.8783874511719,433.404205322266,11.0,2.22699189186096,0.431488394737244,14.5417680740356,2.58764219284058,0.0,477.553131103516,0.0,2.0,0.214712738990784,0.0310423951596022,0.127702206373215,597.202575683594,18.0,0.0,0.0,0.0480379872024059,0.183339655399323,534.106994628906,0.201315388083458,1.78999996185303,0.0,0.0,12.2518453598022,316.810821533203,0.0,0.0,0.0,0.969972312450409,6.0,0.0,0.0,0.21725906431675,0.55523282289505,55.05,0.0833333358168602,0.0,-0.0755610838532448,0.0,11.0,0.0,0.0,1.0,0.431189507246017,-0.0506919026374817,0.0,0.107038088142872,0.400000005960464,-0.027259599417448,0.00968256033957005,0.0333363898098469,0.091019794344902,0.0,0.0,3.99640727043152,0.0,0.0,50.0,153.966430664062,0.0,2.0,0.0,0.666666686534882,-119.569137573242,0.0,0.0,0.0,0.0,0.0,3.96540641784668,-17.9211006164551,7.89644336700439,16.0169315338135,11.0,4.29827976226807,0.0,21.490255355835,0.493825614452362,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.60853624343872,192.206665039062,10.0,11.9989995956421,0.0,41.816,149.266204833984,0.0,0.0,0.0,1.14394283294678,0.0,0.0,0.160743087530136,11.5401611328125,0.0,0.0,0.0,0.0259728021919727,0.445908278226852,0.0,0.0,10.2016000747681,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,29.64231300354,0.0,0.0,6.68824291229248,0.564000010490417,-24.8675727844238,2.0,-4.49192571640015,0.0,4.16992521286011,1.0,0.0,10.0,0.0,0.0,0.0,6.69023466110229,0.0,0.0,9.0,4.3425350189209,40.0,5.13670444488525,0.0,0.0,1.01626551151276,1.0,3.43006896972656,0.0929016619920731,0.0,0.0,0.0,0.0,0.816496610641479,1.0,2.81349611282349,0.0,0.0,0.0,0.0,0.516623556613922,1.99955224990845,0.291233360767365,0.0,1.20977282524109,0.317625373601913,0.819215834140778,114.082997322083,35.25,0.469913214445114,-0.347105711698532,0.233439296483994,0.0,0.0,0.176776692271233,0.0,6.0,0.0,0.0,0.0,0.0,0.0,33.0334854125977,0.0,168.585021972656,0.0,252.020004272461,0.0,286.873229980469,0.0,0.0,31.5754528045654,0.0,0.253498077392578,0.0,6.0,67.0,0.0277777779847383,-0.212664976716042,0.0,0.027377737686038,-0.0384144969284534,0.0,2.0,0.0,11.0948629379272,0.0,0.0,0.0,0.0,0.0,0.124328434467316,0.0,0.0,308.921325683594,0.0,-0.291900008916855,0.0,1.2774,0.0,86.0,0.0,0.0,87.290771484375,0.0,73.2301025390625,0.0,7.11111116409302,5.0,6.3054518699646,0.0,3.23966932296753,0.402368932962418,4.0,0.0,2.0,7.11111111111111,1.70414197444916,0.0,2.0,3.2396694214876,0.0,0.117851130664349,0.0,5.29499959945679,1.70414201183432,0.0,1.0,0.0,20.2231369018555,0.0,0.0,0.0966019108891487,1.0,2.72839784622192,0.0,10.1344566345215,0.441985070705414,0.0,0.0,1.74195027351379,0.378542900085449,9.8303689956665,2.53178691864014,0.111111111111111,1.13892531394958,0.0,11.9965543746948,1.06903564929962,0.0,0.0,0.666426181793213,0.0,11.5500202178955,405.733917236328,9.0,1.40829122066498,0.342146188020706,5.66446256637573,1.30473780632019,0.0,434.580871582031,0.0,1.0,0.0994619578123093,0.0148711642250419,0.0970777943730354,524.978576660156,18.0,0.0,0.0,0.0292277447879314,0.20493945479393,423.533020019531,0.148024991154671,2.00999999046326,0.0,0.0,10.9267778396606,171.696548461914,1.0,0.0,0.0,0.903398096561432,6.0,0.0,0.0,0.170042678713799,0.746501922607422,35.25,0.0833333358168602,0.0,-0.089079923927784,0.0,9.0,0.0,0.0,1.0,0.626256465911865,-0.0266305580735207,0.0,0.142258897423744,0.400000005960464,0.0456021428108215,0.0852056071162224,0.0539235919713974,-0.0151315554976463,0.0,0.0,4.05699443817139,0.0,0.0,40.0,86.6848831176758,0.0,0.0,0.0,0.666666686534882,-72.721809387207,0.0,0.0,0.0,0.0,0.0,3.96540641784668,-13.136022567749,7.8891978263855,15.9949169158936,9.0,4.29827976226807,0.0,18.6366386413574,3.83784985542297,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.79683923721313,255.269912719727,8.0,11.9935121536255,0.0,37.4064,214.151412963867,0.0,1.0,0.0,1.08293700218201,0.0,0.0,0.142258897423744,18.439432144165,0.0,0.0,0.0,0.0196418557316065,0.413690388202667,0.0,0.0,41.1491012573242,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.0,60.3217163085938,0.0,0.0,8.36130332946777,-0.572000026702881,-76.1380767822266,2.0,-12.2979516983032,0.0,4.45943164825439,1.0,0.0,13.0,0.0,0.0,0.0,8.26758480072021,1.0,0.0,11.0,5.23638200759888,50.0,7.11995267868042,0.0,0.0,0.0,2.0,4.43307065963745,0.309630632400513,0.0,1.0,0.0,0.0,0.0,0.0,3.41157078742981,0.0,0.0,0.0,0.0,0.512633383274078,2.26314687728882,0.364555716514587,0.0,1.55943465232849,0.320082038640976,0.741162598133087,144.088996887207,75.3499984741211,1.06115663051605,-0.346704214811325,0.260942578315735,0.0,0.0,0.582466721534729,0.0,5.0,0.0,0.0,0.0,0.0,0.0,167.953186035156,0.0,69.6233444213867,0.0,251.039993286133,0.0,484.545288085938,0.0,0.0,63.5386657714844,0.0,0.409318506717682,0.0,6.0,113.0,0.0277777779847383,-0.516641855239868,0.0,0.0277777779847383,-0.0834488645195961,0.0,2.0,0.0,8.3836555480957,0.0,0.5,0.0,0.0,0.0,0.270938664674759,0.0,0.0,215.936264038086,0.0,-0.494700014591217,0.0,-0.6643,1.0,162.0,0.0,0.0,87.0493850708008,0.0,109.873741149902,1.0,9.09090900421143,7.0,12.0938711166382,0.0,4.13265323638916,0.70412415266037,4.0,0.0,3.0,9.09090909090909,2.5,0.0,4.0,4.13265306122449,0.0,0.16666667163372,0.0,5.74221324920654,2.5,0.0,1.31037068367004,0.0,21.4583435058594,0.0,0.0,0.437504053115845,2.0,3.0377733707428,1.0,13.2689142227173,0.507164597511292,0.0,2.0,2.02684044837952,0.210304692387581,12.190357208252,1.75842130184174,0.181818181818182,1.29851746559143,0.0,15.9372091293335,1.53323936462402,0.0,0.0,0.709029912948608,0.0,14.9931087493896,500.452545166016,11.0,1.58155786991119,0.423959404230118,9.82692337036133,1.48758697509766,0.0,546.307800292969,0.0,2.0,0.0185022614896297,0.00221284432336688,0.184192270040512,676.005126953125,19.0,0.0,0.0,0.0603795535862446,0.340611845254898,573.9990234375,0.230241656303406,1.78999996185303,0.0,0.0,11.7324733734131,307.674743652344,4.0,0.0,0.0,0.562495946884155,6.0,0.0,0.0,0.209689497947693,0.590681493282318,78.18,0.0833333358168602,0.0,-0.110353417694569,0.0,11.0,0.0,0.0,0.0,0.745558261871338,0.0144127625972033,0.0,0.107038088142872,0.428571432828903,0.00728851510211825,0.244728088378906,0.0820640549063683,0.00552301481366158,0.0,0.0,6.58437967300415,0.0,0.0,50.0,157.133041381836,0.0,1.0,0.0,0.75,-198.333343505859,0.0,0.0,1.0,0.0,0.0,3.30192732810974,-32.0351409912109,8.10157012939453,15.9982604980469,11.0,7.06555128097534,0.0,20.3079986572266,6.97288036346436,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.09343147277832,226.756393432617,11.0,11.996319770813,0.0,39.2691,286.211944580078,0.0,3.0,1.0,1.29073655605316,0.0,0.0,0.212310209870338,31.5035247802734,0.0,0.0,0.0,0.0152145158499479,0.259614020586014,0.0,0.0,44.8667984008789,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,195.393264770508,0.0,0.0,2.44040417671204,2.86400008201599,-73.2256393432617,4.0,-18.3064098358154,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,5.0,2.0,20.0,23.1472549438477,0.0,0.0,0.0,0.0,3.0,0.399312883615494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.38088396191597,0.0,0.0,0.0,0.0,0.0,0.632967114448547,153.822996139526,0.0,0.0,-0.118298806250095,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,73.3382568359375,0.0,-333.544067382812,0.0,4.03999996185303,0.0,179.96760559082,0.0,0.0,65.6051025390625,0.0,0.84728217124939,0.0,0.0,12.0,0.0,-0.317527711391449,0.0,0.0,-0.0793819278478622,0.0,0.0,0.0,1.67999994754791,0.0,0.0,0.0,0.0,0.0,0.427129507064819,0.0,0.0,406.88232421875,0.0,3.58459997177124,0.0,2.5529,0.0,16.0,0.0,0.0,35.2185401916504,0.0,13.1985101699829,0.0,5.0,2.0,13.1985101699829,0.0,1.0,2.0,0.0,0.0,0.0,5.0,,0.5,0.0,1.0,0.0,0.0,0.0,5.03557348251343,0.0,0.0,0.0,0.0,10.4799995422363,0.0,0.0,0.152717858552933,0.0,2.26778674125671,0.0,35.8510131835938,0.355824142694473,0.0,0.0,3.85714292526245,0.333335429430008,11.8069496154785,0.813473224639893,0.0,0.0,0.0,52.2765197753906,0.0,0.0,0.0,0.0,0.0,0.0,300.538757324219,4.0,0.0,0.0,0.0,0.0,0.0,288.931091308594,0.0,0.0,0.813429832458496,0.333317667245865,0.0,287.442962646484,5.0,0.0,0.0,0.0,1.01611385616707e-05,0.0,1.0,1.12999999523163,0.0,0.0,1.98519086837769,0.0,0.0,0.0,0.0,0.84728217124939,0.0,0.0,0.0,0.175556600093842,0.152717858552933,0.0,0.0,0.0,-0.140445277094841,0.0,4.0,0.0,0.0,0.0,0.0572325848042965,0.0526669770479202,0.0,0.0,0.5,0.0,12.8493576049805,0.0572325848042965,0.0,0.0,0.0,0.813501119613647,0.0,0.0,20.0,406.88232421875,0.0,0.0,0.0,1.0,-152.483337402344,0.0,0.0,0.0,4.0,0.0,0.0,-38.1208343505859,10.4394407272339,34.9720077514648,4.0,0.0,0.0,4.96389150619507,73.3382568359375,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.91758489608765,73.3382568359375,0.0,11.999472618103,0.0,26.143,27.4842662811279,0.0,0.0,0.0,1.16383755207062,0.0,0.0,2.91572594642639,27.4842662811279,0.0,0.0,0.826530635356903,0.0,0.25,0.0,0.0,26.8490009307861,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,11.3952379226685,0.0,0.0,3.58813309669495,-0.379999995231628,-8.56848526000977,0.0,-4.28424263000488,0.333333343267441,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,6.0,3.0,24.0,11.4912214279175,0.0,0.0,0.0,0.0,2.12132024765015,0.0921870470046997,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.668623089790344,1.06066012382507,0.0,0.0,0.75,0.0,0.394083887338638,80.0419979095459,18.4599990844727,0.0,-0.39736932516098,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,45.6516189575195,0.0,158.309768676758,0.0,166.020004272461,0.0,187.692901611328,0.0,0.0,29.2668991088867,0.0,0.182889580726624,0.0,0.0,36.0,0.0416666679084301,-0.13752119243145,0.0,0.0,-0.0687605962157249,0.0,0.0,0.0,12.5776557922363,0.0,0.0,0.0,0.0,0.0,0.314686894416809,0.0,0.0,203.961395263672,0.0,-0.261799991130829,0.0,0.0332,0.0,27.0,0.0,4.0,50.9114151000977,0.0,38.2821044921875,0.0,4.16666650772095,3.0,3.02115654945374,0.0,2.22222232818604,0.0,0.0,0.0,2.0,4.16666666666667,1.33333337306976,0.0,2.0,2.22222222222222,0.0,0.0,0.0,3.6449236869812,1.33333333333333,0.0,0.0,0.0,13.978343963623,0.0,0.0,0.182889580726624,0.0,2.15470051765442,0.0,7.54893827438354,0.687700510025024,0.0,0.0,1.22474491596222,0.294400840997696,7.32836771011353,1.05634951591492,0.0,0.744016945362091,0.0,7.32836771011353,0.0,0.0,0.0,0.439826399087906,0.0,3.77446913719177,169.214233398438,6.0,0.0,0.25,0.0,0.0,0.0,169.141845703125,0.0,0.0,0.60224449634552,0.167843416333199,0.0,169.141845703125,14.0,0.0,0.0,0.0,0.153316795825958,84.6071166992188,0.0938867479562759,1.67999994754791,0.0,0.0,3.83650279045105,0.0,2.0,0.0,0.0,0.817110419273376,0.0,0.0,0.0,0.363465756177902,0.817110419273376,18.46,0.125,0.0,-0.181732878088951,0.0,6.0,0.0,0.0,2.0,0.614414393901825,-0.181732878088951,0.0,0.0,0.0,0.181732878088951,0.0685392394661903,0.0484885014593601,0.0,0.0,0.0,1.9295392036438,0.0,0.0,24.0,45.6516189575195,0.0,0.0,0.0,0.0,-34.327075958252,0.0,0.0,0.0,0.0,0.0,3.30192732810974,-17.163537979126,5.4162769317627,15.9977836608887,6.0,0.0,0.0,8.65217113494873,0.283450722694397,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.14009809494019,203.961395263672,0.0,11.9969358444214,0.0,21.638,153.365829467773,0.0,0.0,0.0,1.67101049423218,0.0,0.0,0.0,12.1033611297607,0.0,0.0,0.0,0.0,0.5,0.0,0.0,22.0869998931885,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.0,44.3457183837891,0.0,0.0,14.1742191314697,1.36000001430511,-48.373291015625,4.0,-8.06748294830322,0.0,4.70043992996216,0.0,,14.0,0.0,0.0,0.0,9.68179798126221,0.0,0.111111111938953,13.0,6.21954536437988,58.0,9.68125534057617,0.0,0.0,2.45063710212708,3.0,5.30497550964355,0.161129385232925,0.0,0.0,0.0,0.0,1.61887037754059,2.0,3.46798777580261,0.0,0.0,0.0,0.0,0.539439141750336,2.83077645301819,0.300014048814774,0.0,2.06282901763916,0.388213247060776,0.842608034610748,166.114995956421,41.8199996948242,1.10268676280975,-0.371988624334335,0.347315818071365,0.0,0.0,0.840018510818481,0.0,6.0,1.0,0.0,0.0,0.0,0.0,67.5305404663086,0.0,211.254623413086,0.0,520.030029296875,0.0,459.907562255859,,0.0,35.1003303527832,0.0,0.249470084905624,0.0,6.0,171.0,0.0277777779847383,-0.272127479314804,1.0,0.0237628296017647,-0.0453842133283615,0.0,2.0,0.0,17.4476909637451,0.0,0.0,,0.0,0.0,0.294235527515411,0.142857149243355,0.0,354.085021972656,0.0,0.636699974536896,0.0,2.6932,1.0,280.0,0.0,3.0,133.413955688477,0.0,145.530883789062,0.0,11.0769233703613,9.0,6.73136186599731,0.0,5.671875,0.816496610641479,4.0,0.0,3.0,11.0769230769231,4.15224933624268,0.0,3.0,5.671875,,0.0,0.0,7.81918334960938,4.1522491349481,0.0,0.965489387512207,,28.9723091125488,0.0,0.0,0.160170897841454,1.0,4.19209384918213,1.0,14.9089260101318,0.385739237070084,0.0,1.0,2.58593082427979,0.0871206000447273,14.3286466598511,1.23486649990082,0.230769230769231,1.43862783908844,0.0,18.3803901672363,1.07524120807648,0.0,0.0,0.970399975776672,0.0,15.3286466598511,611.956970214844,13.0,1.62162148952484,0.568886876106262,13.1624612808228,1.81219387054443,0.0,656.833068847656,0.0,3.0,0.444171845912933,0.0313366018235683,0.235598087310791,801.6083984375,26.0,0.0,0.0,0.141670480370522,0.411157101392746,702.356567382812,0.200870364904404,2.23000001907349,,0.0,21.5283813476562,530.594482421875,2.0,0.0,1.0,0.839829087257385,6.0,0.0,0.0,0.27417328953743,0.750529944896698,41.82,0.0833333358168602,0.0,-0.143512085080147,0.0,13.0,0.0,0.0,1.0,0.818694651126862,0.00628252327442169,0.0,0.117851130664349,0.444444447755814,-0.00526176439598203,0.40538689494133,0.0378677658736706,-0.0343243405222893,0.0,0.0,12.4951810836792,0.0,0.0,58.0,105.180465698242,0.0,0.0,0.0,0.800000011920929,-114.733177185059,0.0,0.0,0.0,0.0,0.0,4.25141477584839,-19.1346893310547,8.43958759307861,15.9982614517212,13.0,6.74402570724487,0.0,42.5561180114746,2.47512078285217,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.70232963562012,316.435089111328,10.0,11.9962491989136,0.0,53.0088,345.174377441406,0.0,1.0,1.0,1.21941387653351,2.0,0.0,0.242576986551285,15.9656391143799,0.0,0.0,0.0,0.0,0.319197446107864,0.0,0.0,55.1216011047363,0.0,0.0,0.0,8.0,,,0.0,0.0
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0,97.79248046875,0.0,0.0,20.99827003479,2.47399997711182,-124.412841796875,3.0,-10.1210479736328,0.0,5.32192802429199,0.0,0.0,30.0,0.0,0.0,0.0,14.6983060836792,2.0,0.908560276031494,20.0,9.48607063293457,100.0,6.54332399368286,0.0,0.0,5.90230369567871,4.0,8.69686985015869,0.0691192895174026,0.0,0.0,0.0,0.0,3.77033662796021,4.0,7.00575113296509,0.0,0.0,0.0,0.0,0.597665905952454,5.05976009368896,1.4901270866394,0.0,3.68780708312988,1.38528668880463,0.862822711467743,246.20799446106,30.3299999237061,2.66021800041199,-0.319642126560211,1.30079197883606,0.0,0.0,2.01539397239685,0.0,11.0,0.0,0.0,0.0,0.0,0.0,42.4409523010254,0.0,269.238861083984,0.0,1384.03002929688,0.0,759.389343261719,0.0,0.0,40.2588348388672,0.0,0.274470686912537,2.0,12.0,377.0,0.0555555559694767,-0.349185079336166,0.0,0.0526229776442051,-0.028406385332346,0.0,4.0,0.0,26.9173469543457,0.0,0.0,0.0,0.0,0.0,0.447552919387817,0.0,0.0,554.463439941406,0.0,1.85199999809265,0.0,3.2348,0.0,899.0,0.0,0.0,258.502349853516,0.0,328.869964599609,0.0,16.3718814849854,12.0,13.9096260070801,0.333333343267441,7.31985712051392,1.52578341960907,8.0,0.0,3.0,16.3718820861678,4.25,0.0,3.0,7.31985731272295,0.0,0.52578341960907,0.0,12.5132293701172,4.25,0.0,3.34162521362305,0.0,47.2226524353027,0.0,0.0,0.0711017623543739,1.0,6.62880229949951,1.0,21.079963684082,0.37319353222847,0.0,1.0,5.25760221481323,0.122354030609131,22.1632976531982,2.56922292709351,0.19047619047619,3.34475517272949,0.0,29.9971122741699,3.62239933013916,0.0,0.0,2.01914501190186,0.0,31.3294811248779,1349.19128417969,21.0,4.27267599105835,1.24741947650909,24.9971122741699,4.8503532409668,0.0,1531.79089355469,0.0,4.0,1.29934942722321,0.0618788823485374,0.748991012573242,2054.35205078125,41.0,0.0,0.0,0.458151817321777,0.361825317144394,2036.25830078125,0.147186368703842,3.0,0.0,0.0,69.6057891845703,1593.89318847656,3.0,0.0,0.0,0.928898215293884,12.0,0.0,0.0,0.196440890431404,0.725529313087463,30.33,0.16666667163372,0.0,-0.121314816176891,0.0,21.0,0.0,0.0,0.0,0.923027634620667,0.0172865353524685,0.0,0.19245009124279,0.5,0.0107605876401067,3.42990398406982,0.0390396527945995,-0.00618466874584556,0.0,0.0,17.1296977996826,0.0,0.0,100.0,163.832748413086,0.0,0.0,0.0,1.0,-208.430099487305,0.0,0.0,0.0,0.0,0.0,8.69190216064453,-16.9558944702148,10.0454006195068,14.0095205307007,21.0,15.6241292953491,1.0,147.788436889648,3.29188060760498,0.0,1.0,0.100000001490116,0.0,0.0,0.0,0.0,12.0,0.0,6.01162242889404,433.071624755859,16.0,11.9933195114136,0.0,87.4687,550.959228515625,0.0,1.0,0.0,1.41841232776642,0.0,0.0,0.8254514336586,23.3029384613037,0.0,0.0,0.0,0.19073785841465,0.235096111893654,0.0,0.0,93.3126983642578,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,41.0086860656738,0.0,0.0,5.52380657196045,0.667999982833862,-39.4137763977051,6.0,-10.8071193695068,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,6.0,2.91421365737915,18.0,14.9809808731079,0.0,0.0,0.0,1.0,1.70710682868958,0.171854048967361,1.0,0.0,0.0,0.0,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.645650744438171,0.5,0.0,0.0,0.25,0.0,0.745191693305969,84.0339984893799,65.1800003051758,0.0,-0.372415870428085,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,155.804046630859,0.0,41.8912391662598,0.0,51.0400009155273,0.0,296.114807128906,0.0,0.0,64.2740936279297,0.0,0.432016223669052,0.0,0.0,38.0,0.0,-0.415214270353317,2.0,0.0,-0.113850295543671,0.0,0.0,0.0,5.69282817840576,0.0,0.200000002980232,0.0,0.0,0.0,0.487929850816727,0.0,0.0,152.293258666992,0.0,-0.300999999046326,0.0,0.074,0.0,35.0,0.0,0.0,53.9152641296387,0.0,51.8183937072754,0.0,6.0,5.0,8.99555492401123,0.0,5.0,0.0,0.0,0.0,4.0,6.0,5.33333349227905,0.0,4.0,5.0,0.0,0.0,0.0,2.94355487823486,5.33333333333333,0.0,0.0,0.0,9.99117183685303,0.0,0.0,0.505697548389435,2.0,1.23279559612274,0.0,8.26891422271729,0.391931653022766,0.0,2.0,0.461880207061768,0.117234393954277,6.35654258728027,0.647580146789551,0.2,0.169946223497391,0.0,5.43930244445801,0.0,0.0,0.0,0.0596284791827202,0.0,4.10693216323853,120.79940032959,5.0,0.0,0.0133333336561918,2.66418385505676,0.0,0.0,106.382423400879,0.0,1.0,1.41550253829337e-06,2.56254907071707e-07,0.0,83.7383422851562,10.0,0.0,0.0,0.0,0.412073999643326,58.4049873352051,0.227760478854179,1.24000000953674,0.0,0.0,3.15775442123413,33.8700866699219,4.0,0.0,2.0,0.494302451610565,0.0,0.0,0.0,0.233150854706764,0.56798380613327,65.18,0.0,0.0,-0.140805423259735,0.0,5.0,0.0,2.0,0.0,0.545893788337708,-0.0260395612567663,0.0,0.0,0.400000005960464,0.114162385463715,0.090600997209549,0.094765916466713,-0.0905358642339706,0.0,0.0,4.87622499465942,0.0,0.0,18.0,133.10302734375,0.0,0.0,0.0,0.666666686534882,-127.926391601562,0.0,0.0,0.0,0.0,0.0,0.333333343267441,-35.0769691467285,5.16938781738281,15.9982585906982,5.0,0.0,0.0,8.681565284729,11.4525747299194,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.66973209381104,174.994262695312,6.0,11.9966878890991,0.0,22.2416,168.188400268555,0.0,2.0,2.0,1.52551221847534,0.0,0.0,0.0,29.1971225738525,0.0,0.0,0.0,0.0,0.363286316394806,0.0,0.0,19.657600402832,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0,109.785034179688,0.0,0.0,11.051664352417,0.206000000238419,-172.847946166992,0.0,-22.197696685791,0.0,5.16992521286011,0.0,0.0,35.0,0.0,0.0,0.0,12.861442565918,4.0,0.0,18.0,8.6090612411499,100.0,8.20955753326416,0.0,0.0,0.0,0.0,8.01701831817627,0.252414166927338,0.0,0.0,2.0,0.0,0.0,0.0,7.26169109344482,0.0,0.0,0.0,0.0,0.541985213756561,6.58201360702515,1.15068924427032,0.0,5.23861265182495,1.68299055099487,0.794486939907074,232.149993896484,74.5999984741211,3.45582246780396,-0.360632389783859,2.10549235343933,0.0,0.0,2.42318892478943,0.0,10.0,0.0,0.0,0.0,0.0,0.0,159.161376953125,0.0,42.8246459960938,0.0,478.040008544922,0.0,772.229187011719,0.0,0.0,70.452880859375,0.0,0.456344544887543,0.0,12.0,224.0,0.0637375190854073,-0.718478739261627,0.0,0.116054050624371,-0.0922693833708763,0.0,6.0,0.0,10.6616563796997,0.0,1.25397157669067,0.0,0.0,0.0,0.22936287522316,0.0,0.0,331.322967529297,0.0,0.370599985122681,0.0,1.8732,0.0,512.0,0.0,0.0,130.789855957031,0.0,205.918380737305,0.0,13.0050001144409,7.0,12.3583364486694,0.0,4.83555555343628,1.35069239139557,6.0,0.0,4.0,13.005,1.98347103595734,0.0,4.0,4.83555555555556,0.0,0.533291578292847,0.0,9.17502498626709,1.98347107438017,0.0,14.3172817230225,0.0,33.1823425292969,0.0,0.0,0.324498385190964,2.0,5.34349584579468,2.0,21.0978755950928,0.535361468791962,0.0,2.0,4.05764627456665,0.284747153520584,21.3283672332764,3.14692997932434,0.0,3.02830338478088,0.0,32.6567344665527,3.76783084869385,0.0,0.0,2.20604062080383,0.0,39.6492881774902,1189.06872558594,20.0,7.07157707214355,1.50037264823914,38.8624114990234,11.0662279129028,0.0,1456.04833984375,0.0,0.0,3.78351046492753e-06,3.42347561854695e-07,0.82978481054306,2170.16137695312,26.0,0.0,0.0,0.478003054857254,0.286439388990402,2336.44018554688,0.138346612453461,2.55999994277954,0.0,0.0,24.8756771087646,1853.97216796875,2.0,0.0,0.0,0.675501644611359,12.0,0.0,0.0,0.366812855005264,0.543655455112457,74.6,0.17311979830265,0.0,-0.0878835543990135,0.0,20.0,0.0,0.0,0.0,0.855942964553833,0.021934911608696,0.0,0.462436646223068,0.428571432828903,-0.104478187859058,0.137344360351562,0.0513700172305107,-0.156254231929779,0.0,0.0,7.90473079681396,0.0,0.0,100.0,223.829849243164,0.0,2.0,0.0,0.75,-352.402587890625,0.0,0.0,0.0,0.0,0.0,4.81319952011108,-45.2566871643066,10.1118154525757,15.9979286193848,20.0,16.0331611633301,0.0,35.9274368286133,3.87766671180725,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.49807024002075,266.654479980469,18.0,11.8999996185303,0.0,63.0786,419.826629638672,0.0,2.0,2.0,1.30670952796936,0.0,0.0,0.500499069690704,25.1961898803711,0.0,0.0,0.0,0.123337551951408,0.22842188179493,0.0,0.0,70.934196472168,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,50.132137298584,0.0,0.0,2.18151497840881,2.75,-15.9666481018066,3.0,-5.28481149673462,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,4.0,1.73205077648163,12.0,26.8186893463135,0.0,0.0,0.0,0.0,1.73205077648163,0.259139686822891,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.552301347255707,0.0,0.0,0.0,0.0,0.0,0.515992939472198,207.271997451782,0.0,0.0,-0.129896730184555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.56607574224472,0.0,-185.497497558594,0.0,4.03000020980835,0.0,75.5463333129883,0.0,0.0,24.7733993530273,0.0,0.891013860702515,0.0,0.0,9.0,0.0,-0.283780157566071,0.0,0.0,-0.0939285755157471,0.0,0.0,1.0,4.09320688247681,0.0,0.0,0.0,0.0,0.0,0.418747276067734,0.0,0.0,236.634582519531,0.0,2.02480006217957,0.0,2.2986,0.0,9.0,0.0,0.0,6.13201093673706,0.0,1.95299196243286,0.0,4.0,2.0,0.591455161571503,0.0,1.33333337306976,0.577350258827209,0.0,0.0,0.0,4.0,,0.0,0.0,1.33333333333333,0.0,0.0,0.0,5.6391658782959,0.0,0.0,0.0,0.0,10.7067928314209,0.0,0.0,0.00238648476079106,0.0,2.92244052886963,0.0,98.2289352416992,0.400000005960464,0.0,0.0,4.79835081100464,0.362182378768921,16.2570877075195,0.790106236934662,0.0,0.0,0.0,83.5319900512695,0.0,0.0,0.0,0.0,0.0,0.0,284.861633300781,3.0,0.0,0.0,0.0,0.0,0.0,242.417053222656,2.0,0.0,0.523763537406921,0.240091681480408,0.0,168.016525268555,5.0,0.0,0.0,0.0,0.0482944510877132,0.0,0.706184029579163,1.24000000953674,0.0,0.0,1.55380153656006,0.0,0.0,0.0,0.0,0.997613489627838,0.0,0.0,0.0,0.113729648292065,0.108986109495163,0.0,0.0,0.0,-0.084744393825531,0.0,3.0,0.0,0.0,0.0,0.0347111262381077,0.0278795715421438,0.0,0.0,0.5,0.0,4.09981489181519,0.010512113571167,0.0,0.0,0.0,0.867645025253296,0.0,0.0,12.0,211.349075317383,0.0,0.0,0.0,1.0,-67.3128356933594,0.0,0.0,0.0,3.0,0.0,0.0,-22.2799205780029,10.7978801727295,78.91943359375,3.0,0.0,0.0,4.09437274932861,0.399753630161285,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.10049629211426,25.8515777587891,0.0,11.9998188018799,0.0,27.495,8.23350143432617,0.0,0.0,0.0,1.37104856967926,0.0,0.0,2.5250928401947,2.49348020553589,0.0,0.0,0.0,0.0,0.406662255525589,0.0,0.0,26.9811992645264,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.0,132.259704589844,0.0,0.0,17.7565078735352,6.65000009536743,-115.34090423584,0.0,-6.0471773147583,0.0,5.45943164825439,0.0,0.0,41.0,0.0,0.0,0.0,14.5182971954346,8.0,0.0,22.0,10.8989791870117,128.0,0.974943101406097,0.0,0.0,0.0,0.0,9.89075660705566,0.123717434704304,0.0,0.0,0.0,0.0,0.0,0.0,9.21295356750488,0.0,0.0,0.0,0.0,0.544027209281921,8.31940746307373,1.53096485137939,0.0,7.57893037796021,2.2973108291626,0.793915331363678,264.241992950439,0.0,5.48903322219849,-0.178729012608528,3.02507972717285,0.0,0.0,4.40065336227417,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.2118034362793,0.0,1138.0,0.0,466.852691650391,0.0,0.0,29.2208862304688,0.0,0.461508244276047,0.0,26.0,424.0,0.118055552244186,-0.402471661567688,0.0,0.20096743106842,-0.0211010780185461,0.0,0.0,0.0,15.3048982620239,0.0,0.0,0.0,0.0,0.0,0.483659237623215,0.0,0.0,535.3330078125,0.0,3.58100008964539,0.0,6.2994,0.0,971.0,0.0,0.0,154.321746826172,0.0,134.580749511719,0.0,14.3520708084106,11.0,9.59572792053223,0.0,5.81717443466187,1.21099770069122,14.0,0.0,0.0,14.3520710059172,2.42346930503845,0.0,0.0,5.81717451523546,0.0,0.383276641368866,0.0,12.0829038619995,2.4234693877551,0.0,10.8080863952637,0.0,48.055103302002,0.0,0.0,0.0,0.0,7.63076829910278,0.0,22.0,0.526167094707489,0.0,0.0,5.8678765296936,0.190948471426964,26.0,3.39057803153992,0.0,4.60851097106934,0.0,38.0,3.57441663742065,0.0,0.0,3.50982856750488,0.0,41.0,1842.15393066406,26.0,6.39748668670654,2.68677544593811,34.0,10.0420055389404,1.0,2262.54956054688,0.0,0.0,2.87964758172166e-06,1.62174202955612e-07,1.63824319839478,3371.4052734375,36.0,0.0,0.0,1.10563778877258,0.356788516044617,3563.28051757812,0.0722237750887871,3.88000011444092,0.0,0.0,48.7088470458984,2865.00317382812,0.0,0.0,0.0,1.0,22.0,0.0,0.0,0.0,0.538491725921631,0.0,0.333333343267441,0.0,0.0,0.0,26.0,0.0,0.0,0.0,0.469607353210449,0.0,0.0,0.671063303947449,0.454545468091965,0.0,12.8235607147217,0.0334834232926369,0.0,0.0,0.0,14.3659267425537,0.0,0.0,128.0,247.060607910156,0.0,0.0,0.0,0.833333313465118,-215.45637512207,0.0,0.0,0.0,0.0,0.0,21.8347644805908,-11.2961044311523,11.0158023834229,12.1503047943115,26.0,33.9523429870605,0.0,66.4654922485352,0.848398745059967,0.0,1.0,0.0,0.0,0.0,0.0,0.0,26.0,0.0,7.11308526992798,288.272399902344,22.0,11.8500003814697,0.0,96.4660000000001,251.39631652832,0.0,0.0,0.0,1.5538535118103,0.0,0.0,0.622008442878723,17.924783706665,0.0,0.0,0.0,0.137891709804535,0.0701382607221603,0.0,0.0,103.743797302246,0.0,0.0,0.0,10.0,0.0,0.0,8.0,0.0
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,22.5170555114746,0.0,0.0,8.98590278625488,1.15900003910065,-29.4494132995605,0.0,-5.58974170684814,0.0,4.90689039230347,0.0,0.0,24.0,0.0,0.0,0.0,10.4138488769531,0.0,0.0,15.0,7.25402021408081,84.0,0.798546552658081,0.0,1.0,1.34123075008392,0.0,6.81375741958618,0.109662301838398,0.333333343267441,0.0,0.0,0.0,1.74706780910492,1.0,5.91291666030884,0.0,1.0,0.0,0.0,0.466217368841171,5.11854648590088,1.55711317062378,0.0,4.41153478622437,2.4375958442688,0.83293479681015,188.148996353149,53.7000007629395,3.02995777130127,-0.295905470848083,3.32194495201111,0.0,0.0,2.10218954086304,0.0,0.0,5.0,0.0,3.0,0.0,5.0,45.1211242675781,0.0,303.623565673828,0.0,1159.0400390625,0.0,539.804321289062,0.0,0.0430331490933895,33.1694984436035,0.0,0.132180988788605,1.0,0.0,179.0,0.20159113407135,-0.172875717282295,0.0,0.365496009588242,-0.0328132398426533,0.0,0.0,4.0,25.1641407012939,0.0,0.0,0.0,0.0,0.0,0.49455514550209,0.0,0.0,367.613891601562,0.0,-0.810400009155273,0.0,1.6035,1.0,327.0,0.0,4.0,147.833129882812,0.0,193.346725463867,0.63245552778244,10.1730108261108,7.0,8.10047149658203,0.25,3.78559994697571,1.09929239749908,0.0,0.0,2.0,10.1730103806228,1.6457142829895,0.0,3.0,3.7856,0.0,0.275377541780472,0.0,9.29214859008789,1.64571428571429,0.0,4.32963848114014,0.0,37.0958595275879,0.0,0.0,0.109322257339954,2.0,6.112717628479,1.0,16.4399528503418,0.456547528505325,0.0,2.0,5.18173933029175,0.188832223415375,18.3294811248779,1.69682800769806,0.0,4.12279510498047,0.0,27.5756320953369,2.64564681053162,0.0,0.0,3.3086109161377,0.0,26.5203971862793,1100.97204589844,17.0,4.39823865890503,2.57244825363159,19.3570995330811,6.58242130279541,0.0,1327.65844726562,0.0,0.0,1.36918663978577,0.152370512485504,1.60819208621979,1949.24035644531,35.0,0.0,0.0,1.0239018201828,0.244097948074341,1782.12927246094,0.143753379583359,2.23000001907349,0.0,0.0,20.4737396240234,1265.52514648438,4.0,0.0,0.0,0.890677750110626,0.0,0.0785674229264259,0.0,0.229020684957504,0.867819011211395,56.94,0.348110347986221,0.0,-0.166849657893181,0.0,17.0,0.0,0.0,0.0,1.13499569892883,0.0874186158180237,0.0,0.713029801845551,0.428571432828903,-0.0502743944525719,0.656748175621033,0.0475518777966499,0.00845868326723576,0.0,0.0,5.91988849639893,0.0,0.0,84.0,54.555721282959,0.0,0.0,0.0,0.75,-71.3518676757812,0.0,0.0,2.0,0.0,0.0,3.50243234634399,-13.543173789978,10.248104095459,14.0089273452759,17.0,9.28120708465576,1.0,43.2131652832031,3.32958483695984,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.57931518554688,358.179290771484,3.0,11.994402885437,0.0,57.6404,468.452453613281,0.0,3.0,0.0,1.41732001304626,0.0,0.0,0.696422219276428,19.6263256072998,0.0,0.0,0.0,0.139915004372597,0.225942447781563,0.0,0.0,52.7211990356445,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,0.0,111.697303771973,0.0,0.0,14.2810878753662,2.46499991416931,-215.843994140625,0.0,-28.1192016601562,0.0,5.52356195449829,0.0,0.0,35.0,0.0,0.0,0.0,16.8196258544922,2.0,0.0,23.0,10.9692344665527,112.0,6.39246702194214,0.0,0.0,1.96161246299744,0.0,9.87381267547607,0.310205578804016,0.0,0.0,2.0,0.0,1.85735380649567,1.0,7.36281681060791,0.0,0.0,0.0,0.0,0.44772869348526,6.05602502822876,0.956941246986389,0.0,4.41576480865479,1.20248794555664,0.753388583660126,296.192992210388,,3.05402445793152,-0.361301243305206,1.29132580757141,0.0,0.0,2.03116941452026,0.0,7.0,6.0,0.0,1.0,0.0,7.0,192.305908203125,0.0,210.535720825195,0.0,1610.05004882812,0.0,1139.14074707031,0.0,0.0,72.7233352661133,0.0,0.321427047252655,0.0,6.0,394.0,0.020833333954215,-0.621125996112823,0.0,0.0410786978900433,-0.0809175446629524,0.0,4.0,1.0,27.8825531005859,0.0,0.915581583976746,0.0,0.0,0.0,0.403997480869293,0.961124539375305,0.0,397.189117431641,0.0,-0.538999974727631,0.0,3.5796,1.0,1150.0,0.0,1.0,235.807052612305,0.0,455.673797607422,0.0,19.3263893127441,11.0,14.7508411407471,0.0,9.474609375,1.60959541797638,2.0,0.0,5.0,19.3263888888889,6.09418296813965,0.0,5.0,9.474609375,0.0,0.248005643486977,0.0,13.2485637664795,6.09418282548476,0.0,6.85050106048584,0.0,50.359447479248,0.0,0.0,0.326221436262131,2.0,7.92295074462891,2.0,26.8723449707031,0.480331927537918,2.0,2.0,5.86755847930908,0.387968778610229,25.9925518035889,5.54061603546143,0.0,3.8482723236084,0.0,36.0953903198242,2.97902989387512,0.0,0.0,2.60223650932312,0.0,39.317195892334,1420.90490722656,24.0,4.71232175827026,1.63662099838257,43.0879402160645,6.54292392730713,0.0,1596.63195800781,0.0,0.0,0.946204364299774,0.0662557631731033,1.02842080593109,2070.67895507812,45.0,0.0,0.0,0.607528865337372,0.15933158993721,2223.32202148438,0.152121692895889,2.89000010490417,0.0,0.0,55.8025665283203,2203.03784179688,3.0,0.0,0.0,0.673778593540192,6.0,0.0,0.0,0.50238025188446,0.678572952747345,83.83,0.0555555559694767,0.0,-0.221480742096901,0.0,24.0,0.0,2.0,1.0,1.31127500534058,0.0566688515245914,0.0,0.182469829916954,0.363636374473572,-0.0251564923673868,0.290520995855331,0.0424479320645332,-0.237091109156609,0.0,0.0,7.79426717758179,0.0,0.0,112.0,189.479644775391,0.0,2.0,0.0,0.571428596973419,-366.150665283203,0.0,0.0,0.0,0.0,0.0,12.6179504394531,-47.7004890441895,10.3780612945557,15.9997510910034,24.0,19.1938896179199,0.0,110.945526123047,2.09061765670776,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.75988578796387,400.015350341797,13.0,11.9966630935669,0.0,86.3921,772.990112304688,0.0,2.0,2.0,1.33205807209015,0.0,0.0,0.593818306922913,25.0228443145752,0.0,0.0,0.0,0.0514953620731831,0.186586499214172,0.0,0.0,85.2645034790039,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,117.114166259766,0.0,0.0,13.1272668838501,1.55599999427795,-132.960205078125,0.0,-14.6725120544434,0.0,5.0,2.0,0.0,24.0,0.0,0.0,0.0,11.7067422866821,2.0,0.0,16.0,7.57538747787476,82.0,5.13477373123169,0.0,0.0,0.0,1.0,7.05539989471436,0.136612713336945,0.0,0.0,0.0,0.0,0.0,0.0,5.94414329528809,0.0,0.0,0.0,0.0,0.538832366466522,4.03467750549316,1.29506874084473,0.0,3.39886808395386,1.27869057655334,0.764797151088715,243.05199432373,52.0400009155273,2.18593811988831,-0.301806002855301,1.53364551067352,0.0,0.0,1.32471287250519,0.0,10.0,0.0,0.0,0.0,2.0,0.0,38.5826835632324,0.0,-24.2355556488037,0.0,489.040008544922,0.0,535.86962890625,0.0,0.0,51.3154640197754,0.0,0.525672972202301,0.0,12.0,230.0,0.0481125228106976,-0.596798717975616,0.0,0.106388509273529,-0.0658583268523216,0.0,6.0,0.0,10.4520702362061,0.0,0.0,0.0,0.0,0.0,0.302581906318665,0.0,0.0,433.422637939453,0.0,0.759599983692169,0.0,3.8248,0.0,440.0,0.0,0.0,105.674850463867,0.111111111938953,119.973106384277,0.0,12.4567470550537,9.0,9.54866027832031,0.0,5.10416650772095,1.27614235877991,6.0,0.0,2.0,12.4567474048443,2.83111119270325,0.0,2.0,5.10416666666667,0.0,0.416666656732559,0.0,9.88658905029297,2.83111111111111,0.0,5.26933193206787,0.0,34.3479309082031,0.0,0.0,0.0817420557141304,2.0,5.43731164932251,0.0,32.1454849243164,0.496960997581482,0.0,0.0,4.28698444366455,0.166093170642853,21.2358455657959,2.18034934997559,0.0588235294117647,2.98888921737671,0.0,32.4716911315918,3.11453151702881,0.0,0.0,1.7744802236557,0.0,37.3562355041504,1160.93017578125,17.0,3.48781371116638,1.23432004451752,24.1393203735352,4.9586329460144,0.0,1333.83264160156,0.0,1.0,0.00956003833562136,0.000728258048184216,0.65843939781189,1811.68762207031,26.0,0.0,0.0,0.351151168346405,0.3748839199543,1717.30029296875,0.10936301201582,2.33999991416931,0.0,0.0,23.9726657867432,1185.3466796875,2.0,0.0,0.0,0.91825795173645,12.0,0.0,0.0,0.0893483683466911,0.474327027797699,52.04,0.136082768440247,0.0,-0.0188184101134539,0.0,17.0,0.0,0.0,0.0,0.538505494594574,-0.0431985817849636,0.0,0.350732952356339,0.444444447755814,0.0187403708696365,0.576992154121399,0.0428596548736095,0.00408648420125246,0.0,0.0,10.9373579025269,0.0,0.0,82.0,248.12043762207,0.0,0.0,0.0,0.800000011920929,-281.692169189453,0.0,0.0,0.0,2.0,0.0,5.46963167190552,-31.0854816436768,10.3384552001953,34.970157623291,17.0,15.0080585479736,0.0,37.3279151916504,2.38546323776245,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.11198806762695,223.884887695312,14.0,11.9985237121582,0.0,70.7228,254.177444458008,0.0,2.0,0.0,1.33837532997131,0.0,0.0,0.660660147666931,20.2299842834473,0.0,0.0,0.0,0.136886715888977,0.264956295490265,0.0,0.0,76.0034027099609,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.0,108.793167114258,0.0,0.0,15.8957777023315,1.78699994087219,-171.037719726562,4.0,-17.3549480438232,0.0,5.32192802429199,0.0,0.0,26.0,0.0,0.0,0.0,14.5351696014404,1.0,0.0833333358168602,20.0,9.54171371459961,98.0,4.03038549423218,0.0,0.0,2.57361125946045,3.0,8.74923896789551,0.282760590314865,0.965489387512207,0.0,0.0,0.0,2.53430151939392,2.0,6.34143400192261,0.0,0.0,0.0,0.0,0.488766133785248,4.92477178573608,0.708948850631714,0.0,4.02929449081421,0.785671353340149,0.747806251049042,254.183994293213,74.0500030517578,2.28259062767029,-0.36407682299614,0.817220211029053,0.0,0.0,1.55467653274536,0.0,11.0,0.0,0.0,0.0,0.0,0.0,118.884399414062,0.0,216.281021118164,0.0,916.049987792969,0.0,922.801940917969,0.0,0.0,58.7994346618652,0.0,0.315765827894211,0.0,6.0,391.0,0.0518340393900871,-0.496426999568939,2.0,0.0709469616413116,-0.0503717251121998,0.0,2.0,0.0,19.3361053466797,0.0,0.0909090936183929,0.0,0.0,0.0,0.305124133825302,0.0,0.0,468.088775634766,0.0,0.816900014877319,0.0,3.1476,1.0,951.0,0.0,2.0,235.744323730469,0.0,370.622283935547,0.0,16.3718814849854,12.0,17.1587409973145,0.0,7.85204076766968,1.50754058361053,4.0,0.0,5.0,16.3718820861678,5.37890625,0.0,5.0,7.85204081632653,0.0,0.117851130664349,0.0,11.2913408279419,5.37890625,0.0,3.53414916992188,0.0,41.3058967590332,0.0,0.0,0.202538058161736,2.0,6.13155937194824,4.0,22.6289024353027,0.505952417850494,0.0,2.0,4.40067672729492,0.216037333011627,22.6889133453369,3.43408131599426,0.142857142857143,2.57810139656067,0.0,31.04541015625,2.44462609291077,0.0,0.0,1.63689124584198,0.0,29.2115936279297,1182.14709472656,21.0,3.30553245544434,1.06548058986664,23.8792247772217,4.32414865493774,0.0,1322.13305664062,0.0,3.0,0.993167042732239,0.0624799281358719,0.456870913505554,1709.84033203125,35.0,0.0,0.0,0.234230920672417,0.291112065315247,1574.400390625,0.139373287558556,2.55999994277954,0.0,0.0,54.184642791748,1222.34228515625,5.0,0.0,1.0,0.797461926937103,6.0,0.0,0.0,0.322217762470245,0.684234142303467,74.05,0.151374712586403,0.0,-0.109046876430511,0.0,21.0,0.0,3.0,0.0,1.07570958137512,-0.0912425741553307,0.0,0.302046418190002,0.5,0.0260024257004261,0.667325615882874,0.0498022437095642,0.0210224129259586,0.0,0.0,11.4685297012329,0.0,0.0,98.0,185.346069335938,0.0,1.0,0.0,1.0,-291.389343261719,0.0,0.0,1.0,0.0,0.0,5.61419296264648,-29.5668506622314,9.48136520385742,16.0060291290283,21.0,12.8350505828857,0.0,109.195175170898,4.76974534988403,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.72460412979126,401.627105712891,18.0,11.9884796142578,0.0,80.8015,631.412658691406,0.0,2.0,1.0,1.29984271526337,2.0,0.0,0.548010885715485,29.2325820922852,0.0,0.0,0.0,0.0152145158499479,0.221474170684814,0.0,0.0,83.5300979614258,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,0.0,100.13077545166,0.0,0.0,,0.88400000333786,-92.3539657592773,3.0,-13.2819709777832,0.0,5.39231729507446,1.0,0.0,30.0,0.0,0.0,0.0,15.6209554672241,0.0,0.0,21.0,9.78671264648438,108.0,10.887020111084,0.0,1.0,0.0,5.0,9.81699085235596,0.268666207790375,0.0,1.0,0.0,0.0,0.0,0.0,6.88214731216431,0.0,0.0,0.0,0.0,,5.63892364501953,1.59498012065887,0.0,3.65180683135986,2.07565832138062,,319.660994529724,131.009994506836,3.02327489852905,-0.363529711961746,2.1419529914856,0.0,0.0,1.63835000991821,0.0,0.0,1.0,0.0,1.0,1.0,8.0,63.0716133117676,0.0,22.1334209442139,1.0,669.090026855469,0.0,423.083068847656,0.0,0.039283711463213,46.8177795410156,0.0,0.475874245166779,0.0,11.0,341.0,0.0486111119389534,-0.438914716243744,0.0,0.0764097943902016,-0.0631229281425476,0.0,5.0,0.0,21.7952766418457,0.0,1.44224953651428,0.0,0.0,0.0,,0.503952622413635,0.0,395.637847900391,0.0,-0.994899988174438,0.0,1.6368,1.0,939.0,0.0,2.0,110.283584594727,0.0,101.718238830566,0.16666667163372,17.3553714752197,10.0,8.19378757476807,0.0,7.05078125,2.55978560447693,5.0,0.0,5.0,17.3553719008264,4.48753452301025,0.288675129413605,7.0,7.05078125,0.0,0.641010880470276,0.0,11.7524185180664,4.48753462603878,0.117851130664349,5.79836463928223,0.0,39.7447242736816,0.0,0.0,0.137497961521149,2.0,6.89382648468018,1.0,39.4328269958496,,0.0,2.0,5.37824773788452,,34.5085258483887,,0.227272727272727,3.54459095001221,0.0,44.8883018493652,3.98825263977051,0.0,0.0,2.42661547660828,0.0,48.3308639526367,1500.37390136719,22.0,6.10385227203369,1.357297539711,50.9665107727051,7.33956098556519,0.0,1738.45886230469,0.0,5.0,,,0.848384916782379,2465.10302734375,32.0,0.0,0.0,0.414886564016342,,2361.29223632812,0.210690677165985,1.78999996185303,0.0,0.0,,2088.92358398438,6.0,0.0,0.0,0.862502038478851,11.0,0.144337564706802,0.0,0.647244513034821,0.524125754833221,133.84,0.157617628574371,0.0,-0.251453310251236,0.0,22.0,0.0,0.0,0.0,0.483418703079224,-0.0184305366128683,0.0,0.226860836148262,0.5,-0.0321527756750584,0.989826023578644,0.0389411970973015,0.1481923609972,0.0,2.0,,0.0,0.0,108.0,218.288024902344,0.0,3.0,0.0,1.0,-201.334335327148,0.0,0.0,1.0,1.0,0.0,4.50480794906616,-28.9550838470459,12.252366065979,34.9688529968262,22.0,11.0896501541138,0.0,,4.43275213241577,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,4.66960048675537,240.421432495117,14.0,11.9989995956421,0.0,73.9211,221.748733520508,0.0,3.0,1.0,,0.0,1.0,0.922211050987244,17.8626956939697,0.0,0.0,0.0417188480496407,0.195802465081215,0.311814188957214,0.0,0.0,33.6077995300293,0.0120431939139962,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,51.0590896606445,0.0,0.0,5.24591398239136,0.901000022888184,-30.0709190368652,0.0,-6.22658777236938,0.0,4.0,1.0,,7.0,0.0,,0.0,5.98312759399414,0.0,0.0,8.0,3.78769373893738,36.0,10.9352178573608,,0.0,0.0,0.0,3.3650438785553,0.111129604279995,0.0,0.0,0.0,,0.0,0.0,2.30453038215637,,0.0,0.0,0.0,0.476970613002777,1.4267463684082,0.329329013824463,,1.30473780632019,0.259733587503433,0.606096148490906,121.525997161865,26.0200004577637,0.333333343267441,-0.302465289831161,0.316126346588135,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,,0.0,21.2941074371338,0.0,58.6233940124512,,140.020004272461,0.0,206.255401611328,,0.0,34.1717338562012,,0.416303128004074,,6.0,58.0,0.0277777779847383,-0.245179027318954,,0.0475345477461815,-0.050767607986927,,2.0,0.0,6.31924200057983,,0.0,,0.0,,0.278969526290894,0.0,,328.918426513672,0.0,0.575399994850159,0.0,1.9222,0.0,62.0,,0.0,71.5897369384766,0.0,42.1623115539551,0.0,6.125,5.0,5.74078178405762,0.0,2.51999998092651,0.577350258827209,4.0,,1.0,6.125,1.79999995231628,0.0,1.0,2.52,,0.0,,5.0206446647644,1.8,0.0,0.333333343267441,,17.8407573699951,,0.0,0.0608033835887909,1.0,2.67698907852173,0.0,16.0727424621582,0.495234131813049,0.0,0.0,1.98798704147339,0.353258341550827,10.1179227828979,1.85316288471222,0.0,1.12198138237,0.0,14.2358455657959,0.816496610641479,0.0,,0.588768482208252,0.0,11.2358455657959,411.37646484375,8.0,0.760079681873322,0.440440118312836,4.11792278289795,1.13807117938995,0.0,436.046875,,0.0,0.00871196575462818,0.00166071439161897,0.095069095492363,513.993774414062,14.0,,,0.0,0.23381070792675,341.955291748047,0.210716232657433,1.89999997615814,,0.0,6.31680250167847,91.2741775512695,1.0,0.0,0.0,0.939196586608887,6.0,0.0,,0.0410009883344173,0.583696901798248,26.02,0.0833333358168602,0.0,-0.0123502882197499,,8.0,0.0,0.0,,0.34376448392868,-0.00201437715440989,,0.16666667163372,0.400000005960464,-0.0010634494246915,0.33108514547348,0.0468066595494747,-0.0180799681693316,,0.0,3.38403940200806,,,36.0,145.794570922852,,,,0.666666686534882,-85.8647689819336,,,0.0,1.0,0.0,3.30192732810974,-17.7794532775879,8.33563137054443,34.9688529968262,8.0,5.65685415267944,0.0,11.6173505783081,6.30231332778931,0.0,1.0,0.0,0.0,,0.0,,6.0,,5.52943229675293,204.41796875,7.0,11.8500003814697,0.0,35.8644,120.390640258789,,1.0,,1.25117433071136,0.0,,0.285207271575928,16.3922786712646,,,0.0,0.0,0.51353257894516,,0.0,39.2218017578125,0.0,,,4.0,,,0.0,
-InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.0,110.813957214355,0.0,0.0,12.5611925125122,2.11700010299683,-171.328796386719,2.0,-16.7458534240723,0.16666667163372,5.0,0.0,0.0,17.0,0.0,0.0,0.0,11.5436058044434,0.0,0.0,16.0,7.64786720275879,80.0,1.73718571662903,0.0,0.0,0.0,3.0,7.04477453231812,0.278198599815369,0.5,0.0,0.0,0.0,0.0,0.0,5.31117725372314,0.0,0.28571429848671,0.0,0.0,0.593511879444122,4.03987169265747,0.427911877632141,0.0,2.62366986274719,0.467215806245804,0.817261099815369,216.111995697021,116.099998474121,1.63940668106079,-0.330374330282211,0.335009455680847,0.0,0.0,0.948197484016418,0.0,5.0,0.0,0.0,2.0,0.0,0.0,105.556716918945,0.0,-14.616153717041,0.0,385.079986572266,0.0,716.649230957031,0.0,0.0634834766387939,64.3632278442383,0.0,0.515766382217407,0.0,5.0,263.0,0.0665981099009514,-0.797423362731934,0.0,0.0508730337023735,-0.0779409781098366,0.0,2.0,1.0,13.8336563110352,0.0,0.5,0.0,0.0,1.0,0.305864721536636,0.769800364971161,0.0,357.965667724609,0.0,0.0531000010669231,0.0,1.677,1.0,501.0,0.0,1.0,104.039047241211,0.0,160.854156494141,0.816496610641479,12.4567470550537,10.0,13.0879430770874,0.111111111938953,5.55765581130981,1.1969233751297,2.0,0.0,4.0,12.4567474048443,3.49519896507263,0.0,4.0,5.55765595463138,0.0,0.16666667163372,0.0,7.96695804595947,3.49519890260631,0.0,1.67667174339294,0.0,27.0223445892334,0.0,0.0,0.227727338671684,2.0,4.34862756729126,1.0,20.5378284454346,0.498917549848557,0.0,2.0,2.96327424049377,0.15536330640316,20.4876003265381,1.95154845714569,0.176470588235294,1.82003450393677,0.0,28.8121356964111,2.20265746116638,0.0,0.0,1.13094091415405,0.0,21.0682201385498,710.829162597656,17.0,2.69782185554504,0.561413705348969,16.6572933197021,2.65268397331238,0.0,805.696960449219,0.0,3.0,0.475355416536331,0.0378431752324104,0.282019346952438,1052.47607421875,24.0,0.0,0.0,0.143174961209297,0.355095148086548,752.099243164062,0.152077406644821,1.46000003814697,0.0,0.0,25.5226249694824,629.535461425781,2.0,0.0,0.0,0.772272646427155,5.0,0.235702261328697,0.0,0.384612798690796,0.484233617782593,124.63,0.352559179067612,0.0,-0.223581165075302,0.0,17.0,0.0,2.0,1.0,0.748670697212219,0.0150659997016191,0.0,0.385379761457443,0.5,0.0737346485257149,0.00281961006112397,0.0609158016741276,-0.0975982919335365,0.0,0.0,10.1342887878418,0.0,0.0,80.0,239.069274902344,0.0,2.0,0.0,1.0,-369.623565673828,0.0,0.0,2.0,0.0,0.0,2.94168281555176,-36.1273880004883,8.48798274993896,15.9979305267334,17.0,6.47436809539795,1.0,47.4851837158203,1.2913099527359,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,3.38434267044067,224.453109741211,10.0,11.9944725036621,0.0,53.1664,347.025634765625,0.0,3.0,0.0,1.39829409122467,2.0,1.0,0.292378187179565,28.2358379364014,0.0,0.0,0.0,0.00878410506993532,0.185972943902016,0.0,0.0,31.3509006500244,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,23.2033061981201,0.0,0.0,5.39863777160645,-0.848999977111816,-19.4418048858643,7.0,-5.78899335861206,0.0,3.80735492706299,1.0,0.0,5.0,0.0,0.0,0.0,5.69867038726807,0.0,0.0,7.0,3.30806040763855,24.0,15.4312305450439,0.0,0.0,1.5,3.0,2.30209517478943,0.280901163816452,0.0,0.0,0.0,0.0,0.0,1.0,1.47839784622192,0.0,0.0,0.0,0.0,0.574243426322937,0.696923434734344,0.117568746209145,0.0,0.20412415266037,0.104964628815651,0.728318989276886,92.0569982528687,46.3300018310547,0.0,-0.36141037940979,0.0304290316998959,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,85.809326171875,0.0,169.978927612305,0.0,214.029998779297,0.0,265.251159667969,0.0,0.0,36.3955345153809,0.0,0.231530770659447,1.0,0.0,45.0,0.0,-0.19399718940258,0.0,0.0,-0.0577646195888519,0.0,0.0,0.0,11.8900699615479,0.0,0.0,0.0,0.0,0.0,0.489794731140137,0.0,0.0,230.761276245117,0.0,-1.5242999792099,0.0,-0.2715,0.0,50.0,0.0,2.0,77.0136337280273,0.0,64.5289077758789,0.0,7.0,5.0,5.73276233673096,1.0,4.16666650772095,0.288675129413605,0.0,0.0,3.0,7.0,3.83999991416931,0.0,3.0,4.16666666666667,0.0,0.0,0.0,4.42437601089478,3.84,0.0,0.0,0.0,16.7099304199219,0.0,0.0,0.271059036254883,1.0,2.27543449401855,0.0,8.49444484710693,0.473185479640961,1.0,0.0,1.34323561191559,0.190252259373665,7.02445030212402,1.0271030664444,0.5,0.61719936132431,0.0,7.05202198028564,0.492799282073975,0.0,0.0,0.310903519392014,0.0,6.21792840957642,228.729232788086,6.0,0.40824830532074,0.0527046285569668,3.49827718734741,0.20412415266037,0.0,214.927444458008,0.0,3.0,0.618277728557587,0.114524766802788,0.0,202.936859130859,17.0,0.0,0.0,0.0,0.271417230367661,144.528701782227,0.241918325424194,1.57000005245209,0.0,0.0,6.81057167053223,75.9735717773438,3.0,0.0,0.0,0.728940963745117,0.0,0.0,0.0,0.191603675484657,0.768469214439392,46.33,0.0,0.0,-0.126738503575325,0.0,6.0,0.0,1.0,0.0,0.643892228603363,0.0497499071061611,0.0,0.0,0.400000005960464,-0.013542870990932,2.32349038124084,0.0572035275399685,-0.00483899237588048,0.0,0.0,3.75325703620911,0.0,0.0,24.0,73.2958374023438,0.0,1.0,0.0,0.666666686534882,-61.4138069152832,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-18.2865791320801,6.94813776016235,16.0059261322021,6.0,0.0,0.0,14.592658996582,6.00271606445312,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.55987143516541,243.274765014648,4.0,11.988787651062,0.0,27.2484,203.837356567383,0.0,1.0,0.0,1.53722357749939,3.0,0.0,0.105409257113934,18.1089553833008,0.0,0.0,0.0,0.0,0.338021546602249,0.0,0.0,27.6005001068115,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.0,71.6526031494141,0.0,0.0,8.63502311706543,0.953999996185303,-82.0903472900391,0.0,-10.3161725997925,0.0,4.90689039230347,0.0,0.0,24.0,0.0,0.0,0.0,10.4138488769531,1.0,0.0,15.0,7.25402021408081,84.0,9.0620288848877,0.0,1.0,1.05421149730682,0.0,6.83538341522217,0.0990799516439438,0.25,0.0,0.0,0.0,2.44948983192444,1.0,5.74842691421509,0.0,0.0,0.0,0.0,0.460353046655655,5.47612047195435,1.37471485137939,0.0,4.23943901062012,2.31747794151306,0.583987653255463,186.152996063232,,3.06746768951416,-0.293199598789215,2.80166482925415,0.0,0.0,2.06396985054016,0.0,5.0,1.0,0.0,2.0,0.0,3.0,58.0212898254395,0.0,174.71159362793,0.0,814.030029296875,0.0,545.180358886719,0.0,0.0416666679084301,42.1506462097168,0.0,0.316425800323486,0.0,6.0,182.0,0.163430035114288,-0.362520009279251,0.0,0.286269396543503,-0.0455573536455631,0.0,2.0,3.0,17.7181053161621,0.0,0.0,0.0,0.0,0.0,0.325287699699402,0.0,0.0,417.839630126953,0.0,-0.456800013780594,0.0,2.4371,1.0,324.0,0.0,1.0,154.791030883789,0.0,177.33967590332,0.70710676908493,10.1730108261108,7.0,9.74167442321777,0.0,3.78559994697571,1.10490465164185,4.0,0.0,1.0,10.1730103806228,1.6457142829895,0.0,1.0,3.7856,0.0,0.247525274753571,0.0,8.74855899810791,1.64571428571429,0.0,7.79327058792114,0.0,34.4218940734863,0.0,0.0,0.121929086744785,3.0,5.44919443130493,1.0,16.079963684082,0.515999555587769,0.0,3.0,4.47955465316772,0.358363717794418,17.8309268951416,3.09447908401489,0.0,3.45891118049622,0.0,26.6894702911377,2.48997497558594,0.0,0.0,2.86462330818176,0.0,25.3294811248779,1100.22790527344,17.0,4.83013200759888,1.92973959445953,21.7170867919922,6.76416397094727,0.0,1331.48156738281,0.0,0.0,1.16906809806824,0.135386794805527,1.16914987564087,1964.38366699219,30.0,0.0,0.0,0.652275443077087,0.129687115550041,1803.90026855469,0.164105772972107,2.45000004768372,0.0,0.0,22.2556495666504,1333.04040527344,3.0,0.0,0.0,0.878070890903473,6.0,0.0785674229264259,0.0,0.134582966566086,0.683574199676514,55.43,0.350916475057602,0.0,-0.0549320131540298,0.0,17.0,0.0,0.0,0.0,0.783151507377625,0.000202594863367267,0.0,0.691662490367889,0.428571432828903,-0.0541762560606003,0.208666235208511,0.0430203080177307,0.0489830821752548,0.0,0.0,4.37147617340088,0.0,0.0,84.0,150.574676513672,0.0,0.0,0.0,0.75,-172.50910949707,0.0,0.0,2.0,0.0,0.0,4.28426074981689,-21.6789646148682,10.7663288116455,14.0050926208496,17.0,10.8581981658936,1.0,46.7051734924316,3.69207167625427,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.6653847694397,325.286254882812,7.0,11.8999996185303,0.0,60.7471,372.671203613281,0.0,3.0,0.0,1.3016402721405,0.0,0.0,0.624633312225342,20.4716835021973,0.0,0.0,0.0,0.133967250585556,0.255763560533524,0.0,0.0,61.1085014343262,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,31.2033748626709,0.0,0.0,3.64448189735413,0.800999999046326,-15.5995607376099,5.0,-4.886559009552,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,1.5,5.0,2.0,20.0,23.3549251556396,0.0,1.0,0.0,0.0,3.0,0.0826524198055267,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.0,0.478702872991562,0.0,0.0,0.0,0.0,0.0,0.981486797332764,64.0429983139038,20.2299995422363,0.0,-0.415690958499908,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,63.9107513427734,0.0,177.534942626953,0.0,176.009994506836,0.0,176.917541503906,0.0,0.0,27.1382369995117,0.0,0.249161750078201,0.0,0.0,12.0,0.0,-0.12456389516592,0.0,0.0,-0.0390196107327938,0.0,0.0,0.0,10.9320697784424,0.0,0.0,0.0,0.0,0.0,0.337282091379166,0.0,0.0,289.972564697266,0.0,0.573300004005432,0.0,0.7772,0.0,16.0,0.0,3.0,94.030029296875,0.0,47.0086059570312,0.0,5.0,2.0,4.71721076965332,0.0,1.0,2.0,0.0,0.0,1.0,5.0,,0.5,1.0,1.0,0.0,0.0,0.0,3.94721364974976,0.0,0.0,0.0,0.0,14.5099296569824,0.0,0.0,0.180598378181458,1.0,1.72360682487488,0.0,5.77446889877319,0.466667264699936,0.0,1.0,2.17082047462463,0.379644095897675,4.33209180831909,1.38360607624054,0.0,0.0,0.0,6.99627590179443,0.0,0.0,0.0,0.0,0.0,0.0,154.24462890625,4.0,0.0,0.0,0.0,0.0,0.0,141.682571411133,0.0,0.0,0.817429065704346,0.224292248487473,0.0,159.966644287109,15.0,0.0,0.0,0.0,0.0470477379858494,0.0,0.421008199453354,1.78999996185303,0.0,0.0,4.30807685852051,0.0,1.0,0.0,1.0,0.819401621818542,0.0,0.0,0.0,0.0706992447376251,0.750838220119476,20.23,0.0,0.0,-0.0160443913191557,0.0,4.0,0.0,0.0,0.0,0.375367969274521,-0.0193052291870117,0.0,0.0,0.5,0.0,0.328672885894775,0.0376673489809036,0.0,0.0,0.0,1.44344675540924,0.0,0.0,20.0,88.174186706543,0.0,0.0,0.0,1.0,-44.0810852050781,0.0,0.0,0.0,0.0,0.0,0.0,-13.8083896636963,6.86031246185303,15.9979419708252,4.0,0.0,0.0,9.58509635925293,14.3056344985962,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.57643604278564,265.709136962891,0.0,11.9964618682861,0.0,21.9718,132.836456298828,0.0,1.0,1.0,1.28265225887299,3.0,0.0,1.17082035541534,13.3298473358154,0.0,0.0,0.223606795072556,0.0,0.780284762382507,0.0,0.0,22.0650997161865,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,69.7170562744141,0.0,0.0,3.10321760177612,3.02600002288818,-29.5259990692139,6.0,-7.38149976730347,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,6.0,2.64273452758789,22.0,16.0765762329102,0.0,0.0,0.0,0.0,2.48803377151489,0.246189966797829,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.783337414264679,0.0,1.4578629732132,0.0,0.0,0.0,0.594177007675171,165.833995819092,0.0,0.0,-0.140288695693016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,11.1328229904175,0.0,-247.399307250977,0.0,5.03999996185303,0.0,114.20630645752,0.0,0.0,29.730297088623,0.0,0.958716094493866,0.0,0.0,24.0,0.0,-0.406027644872665,0.0,0.0,-0.101506911218166,0.0,0.0,0.0,1.67999994754791,0.0,0.0,0.0,0.0,0.0,0.762228667736053,0.0,0.0,258.532135009766,0.0,2.42880010604858,0.0,3.0682,2.0,29.0,0.0,0.0,3.00213217735291,0.0,1.27143847942352,0.0,6.0,3.0,0.635719239711761,0.0,2.22222232818604,0.666666686534882,0.0,0.0,0.0,6.0,3.0,0.0,0.0,2.22222222222222,0.0,0.333333343267441,0.0,5.53557348251343,3.0,0.0,1.0,0.0,12.2399997711182,0.0,0.0,0.041283905506134,0.0,2.51778674125671,2.0,36.8510131835938,0.666666686534882,0.0,0.0,2.41960763931274,0.431940317153931,12.8069496154785,1.34040486812592,0.0,1.28571426868439,0.0,29.2324562072754,1.33333337306976,0.0,0.0,0.0,0.0,34.8510131835938,374.542022705078,5.0,0.0,0.0,0.0,0.0,0.0,360.666381835938,0.0,0.0,4.73488248609044e-10,1.52579782142226e-10,0.0,356.131713867188,6.0,0.0,0.0,0.0,0.176044747233391,182.736328125,0.5,1.24000000953674,0.0,0.0,2.36288285255432,0.0,0.0,0.0,0.0,0.958716094493866,0.0,0.0,0.0,0.134521722793579,0.041283905506134,0.0,0.0,0.0,-0.0448405742645264,0.0,5.0,0.0,0.0,0.0,0.0174842234700918,-0.0672608613967896,0.0,0.0,0.333333343267441,0.0448405742645264,5.89906930923462,0.00874211173504591,0.0,0.0,0.0,1.76281273365021,0.0,0.0,22.0,258.532135009766,0.0,0.0,0.0,0.5,-109.491424560547,0.0,0.0,0.0,4.0,0.0,0.0,-27.3728561401367,9.79723739624023,34.9720077514648,5.0,0.0,0.0,5.46610021591187,2.35864877700806,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.75458335876465,11.1328229904175,2.0,11.998706817627,0.0,30.438,4.71488237380981,0.0,0.0,0.0,2.21223258972168,2.0,0.0,0.642857134342194,2.35744118690491,0.0,0.0,0.0,0.413265317678452,0.25,0.0,0.0,30.9454002380371,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,100.81364440918,0.0,,5.35391902923584,2.46600008010864,-76.7473526000977,0.0,-14.3903732299805,0.0,4.32192802429199,0.0,,13.0,0.0,,0.0,7.72361469268799,0.0,0.0,10.0,4.60906076431274,48.0,13.1701259613037,,0.0,0.0,0.0,4.39026069641113,0.150100141763687,0.0,0.0,1.0,,0.0,0.0,3.34344482421875,,0.0,0.0,0.0,0.470818251371384,2.35571956634521,0.854016959667206,,1.30466866493225,1.26715743541718,0.565333485603333,194.423995018005,20.2299995422363,0.69780433177948,-0.356718212366104,1.17672204971313,0.0,0.0,0.111111111938953,0.0,6.0,0.0,0.0,0.0,,0.0,68.1937942504883,0.0,-129.255584716797,,79.0400009155273,0.0,296.159393310547,,0.0,53.6385612487793,,0.666126132011414,,6.0,76.0,0.020833333954215,-0.507108092308044,,0.0801852867007256,-0.0950843840837479,,4.0,0.0,4.53962087631226,,0.0,,0.0,,0.413528382778168,0.0,,320.834716796875,0.0,1.94640004634857,0.0,3.3524,0.0,110.0,,0.0,50.5295372009277,0.0,38.467098236084,0.0,8.10000038146973,5.0,6.4765567779541,0.0,2.93877553939819,0.952529728412628,2.0,,1.0,8.1,1.75,0.0,1.0,2.93877551020408,,0.272165536880493,,7.00359439849854,1.75,0.0,3.53277564048767,,19.9023780822754,,0.0,0.175292521715164,1.0,3.57914757728577,0.0,33.9127311706543,0.438623189926147,0.0,1.0,2.9688777923584,0.427786469459534,16.1873035430908,2.29033398628235,0.0,1.77611458301544,0.0,26.3746089935303,2.00613451004028,0.0,,1.35156226158142,0.0,31.2385787963867,646.325500488281,10.0,2.69851565361023,0.493614852428436,36.3255653381348,3.27736973762512,0.0,719.2841796875,,0.0,6.18614626191061e-09,1.15544263046274e-09,0.306730449199677,932.21142578125,13.0,,,0.0211288556456566,0.17916014790535,777.693481445312,0.286295801401138,1.67999994754791,,0.0,7.01663303375244,346.188537597656,0.0,0.0,0.0,0.824707448482513,6.0,0.0,,0.150273352861404,0.333873897790909,20.23,0.0555555559694767,0.0,-0.0175785459578037,,10.0,0.0,0.0,,0.254171311855316,-0.0557856149971485,,0.222222223877907,0.400000005960464,-0.0263081453740597,3.78847289085388,0.0427938438951969,0.000335392367560416,,0.0,3.06358480453491,,,48.0,259.142059326172,,,,0.666666686534882,-197.279510498047,,,,3.0,0.0,0.5,-36.990535736084,9.41702556610107,34.9710578918457,10.0,5.11154460906982,0.0,12.3705520629883,11.4762105941772,0.0,1.0,0.0,0.0,,0.0,,6.0,,5.6944317817688,129.886459350586,7.0,11.9985628128052,0.0,43.1368,98.8798904418945,,1.0,,1.32296979427338,0.0,,0.572210788726807,16.6480255126953,,,0.0,0.0731925070285797,0.46854367852211,,0.0,46.7098999023438,0.0,,,4.0,,,0.0,
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,55.4785003662109,0.0,,5.26889085769653,2.89400005340576,-27.6039714813232,3.0,-5.16966867446899,0.0,4.16992521286011,,,9.0,0.0,,0.0,6.69023466110229,0.0,0.0,9.0,4.30453062057495,40.0,11.4956359863281,,0.0,0.0,1.0,3.6421070098877,0.248806267976761,0.0,0.0,0.0,,0.0,0.0,2.59263896942139,,0.0,,0.0,0.513671875,1.80083346366882,0.189957499504089,,1.25044357776642,0.16965363919735,0.563629269599915,118.070997238159,34.1399993896484,0.451184451580048,-0.132697328925133,0.12663833796978,0.0,0.0,0.235702261328697,0.0,6.0,0.0,0.0,0.0,,0.0,0.0,0.0,-4.87256908416748,,124.029998779297,0.0,164.531036376953,,0.0,26.1125793457031,,0.507367610931396,,6.0,69.0,0.0320750139653683,-0.25244665145874,,0.0143443830311298,-0.0472781807184219,,1.0,0.0,6.72203493118286,,0.5,,0.0,,0.170015797019005,0.0,,330.674713134766,0.0,-0.0465999990701675,0.0,2.118,0.0,88.0,,0.0,53.8672637939453,0.0,26.802282333374,0.0,7.11111116409302,5.0,3.46510076522827,0.0,3.23966932296753,0.5,5.0,,2.0,7.11111111111111,2.0,0.0,0.0,3.2396694214876,,0.16666667163372,,4.65046167373657,2.0,0.0,0.0,,16.5979652404785,,0.0,0.0,0.0,2.49943876266479,0.0,10.9089260101318,0.520140469074249,0.0,0.0,1.59265899658203,0.3630530834198,10.2731170654297,1.91288709640503,0.111111111111111,0.967012107372284,0.0,12.7710237503052,1.04044008255005,0.0,,0.549710214138031,0.0,10.660737991333,326.585784912109,9.0,1.05473780632019,0.312413334846497,6.49455308914185,1.04044008255005,0.0,350.343994140625,,1.0,2.33778246183647e-06,4.43695398644195e-07,0.0692608058452606,409.316162109375,14.0,,,0.0234242789447308,0.227709844708443,301.99365234375,0.254047274589539,1.78999996185303,,0.0,6.41966390609741,126.101943969727,0.0,0.0,0.0,1.0,6.0,0.0,,0.0571355521678925,0.492632389068604,45.82,0.102062076330185,0.0,0.000768145197071135,,9.0,0.0,0.0,,0.245114952325821,-0.0163359250873327,,0.0589255653321743,0.400000005960464,-0.0120759401470423,0.00217155995778739,0.0316893942654133,-0.000895114382728934,,0.0,3.35600113868713,,,40.0,167.773635864258,,,,0.666666686534882,-83.4777221679688,,,,0.0,0.0,6.08364343643188,-15.6336994171143,7.38454151153564,15.9959182739258,9.0,3.04182171821594,,11.6885690689087,1.67778337001801,1.0,1.0,0.0,0.0,,0.0,,6.0,,3.49059367179871,162.901062011719,9.0,11.8500003814697,0.0,35.264,81.0533142089844,,0.0,,1.20382821559906,0.0,,0.111803397536278,10.4788808822632,,,0.0,0.0124225998297334,0.254671931266785,,0.0,2.88579988479614,0.0,,,4.0,,,0.0,
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,49.3665351867676,0.0,0.0,4.81549835205078,1.94000005722046,-23.2141036987305,6.0,-7.83197593688965,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,6.0,2.91421365737915,18.0,26.5131645202637,0.0,0.0,0.0,2.0,1.70710682868958,0.110591277480125,0.0,0.0,0.0,0.0,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.61179506778717,0.5,0.0,0.0,0.25,0.0,0.693940103054047,118.949996948242,0.0,0.0,-0.212266653776169,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,-30.5254821777344,0.0,91.0199966430664,0.0,140.754913330078,0.0,0.0,33.7167510986328,0.0,0.550990402698517,0.0,0.0,38.0,0.0,-0.259097546339035,0.0,0.0,-0.0874143466353416,0.0,0.0,0.0,7.39924192428589,0.0,0.0,0.0,0.0,0.0,0.412568718194962,0.0,0.0,299.325897216797,0.0,1.97959995269775,0.0,2.0202,0.0,35.0,0.0,2.0,40.2294654846191,0.0,18.9174919128418,0.0,6.0,5.0,2.26032114028931,0.0,5.0,0.0,0.0,0.0,0.0,6.0,5.33333349227905,0.0,0.0,5.0,0.0,0.0,0.0,4.83670091629028,5.33333333333333,0.0,0.0,0.0,15.4007577896118,0.0,0.0,0.0,0.0,2.7533974647522,0.0,21.4255065917969,0.49421289563179,0.0,0.0,1.39722466468811,0.155772283673286,8.90347480773926,0.750121116638184,0.4,0.701189160346985,0.0,7.90347480773926,0.0,0.0,0.0,0.377964466810226,0.0,6.90347480773926,264.469085693359,5.0,0.0,0.214285716414452,5.90347480773926,0.0,0.0,232.870346069336,0.0,2.0,0.391965299844742,0.0813966244459152,0.0,181.012573242188,12.0,0.0,0.0,0.0,0.322123318910599,128.393676757812,0.142974570393562,1.67999994754791,0.0,0.0,4.48937511444092,76.0479736328125,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0981695801019669,0.449009627103806,0.0,0.0,0.0,-0.0503204874694347,0.0,5.0,0.0,2.0,0.0,0.211142137646675,-3.27980269503314e-05,0.0,0.0,0.400000005960464,0.0264205373823643,3.91881608963013,0.0252279248088598,-0.0490519925951958,0.0,0.0,3.67341160774231,0.0,0.0,18.0,164.925689697266,0.0,0.0,0.0,0.666666686534882,-77.5546035766602,0.0,0.0,0.0,2.0,0.0,3.96540641784668,-26.1653804779053,7.25531339645386,34.9701538085938,5.0,0.0,0.0,10.3849353790283,0.346219509840012,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.28791189193726,134.400207519531,2.0,11.9985990524292,0.0,30.58,63.2003135681152,0.0,0.0,0.0,1.51857674121857,4.0,0.0,0.0,7.55137157440186,0.0,0.0,0.0,0.0,0.359306991100311,0.0,0.0,30.9741992950439,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.0,53.8880805969238,0.0,0.0,8.71586513519287,1.87300002574921,-52.354663848877,5.0,-7.80367231369019,0.0,4.45943164825439,0.0,0.0,10.0,0.0,0.0,0.0,8.10444831848145,0.0,0.0,11.0,5.2876935005188,48.0,11.9119262695312,0.0,0.0,0.869164347648621,2.0,4.47523307800293,0.151159688830376,1.0,0.0,0.0,0.0,1.0,1.0,2.87701010704041,0.0,0.0,0.0,0.0,0.597582757472992,2.04485034942627,0.183492839336395,0.0,1.65869188308716,0.170000374317169,0.735555350780487,140.10099697113,44.6199989318848,0.739859580993652,-0.347358137369156,0.166346549987793,0.0,0.0,0.421097666025162,0.0,6.0,0.0,0.0,0.0,0.0,0.0,57.2563285827637,0.0,105.462890625,0.0,331.029998779297,0.0,374.270202636719,0.0,0.0,38.5647773742676,0.0,0.363117784261703,0.0,6.0,120.0,0.0320750139653683,-0.352785050868988,1.0,0.0160375069826841,-0.0525840260088444,0.0,1.0,0.0,11.5920696258545,0.0,0.0,0.0,0.0,0.0,0.252486079931259,0.0,0.0,327.975891113281,0.0,0.46450001001358,0.0,1.9899,1.0,174.0,0.0,1.0,94.5157852172852,0.0,91.8262786865234,0.0,9.09090900421143,7.0,7.05272197723389,0.0,4.79289960861206,0.61237245798111,5.0,0.0,3.0,9.09090909090909,3.78698229789734,0.0,3.0,4.79289940828402,0.0,0.0,0.0,6.28117847442627,3.78698224852071,0.0,0.333333343267441,0.0,23.7499294281006,0.0,0.0,0.148628085851669,2.0,3.33150410652161,1.0,12.4944448471069,0.43487685918808,0.0,2.0,2.13684582710266,0.18442939221859,12.024450302124,1.60746157169342,0.181818181818182,1.12059366703033,0.0,14.7164840698242,0.721687853336334,0.0,0.0,0.658139884471893,0.0,11.3843927383423,498.760681152344,11.0,0.760310351848602,0.42172384262085,7.83064794540405,0.953232765197754,0.0,525.131469726562,0.0,2.0,0.652877926826477,0.0749068483710289,0.132371261715889,606.927917480469,21.0,0.0,0.0,0.0579060614109039,0.305497825145721,476.290802001953,0.225571036338806,2.00999999046326,0.0,0.0,15.6411552429199,314.585144042969,3.0,0.0,1.0,0.851371884346008,6.0,0.0,0.0,0.113381020724773,0.636882245540619,44.62,0.102062076330185,0.0,-0.0412385948002338,0.0,11.0,0.0,0.0,0.0,0.618759393692017,-0.0293505787849426,0.0,0.0721687823534012,0.428571432828903,0.0172431971877813,0.215760245919228,0.047523844987154,-0.0010138739598915,0.0,0.0,6.45552539825439,0.0,0.0,48.0,139.884658813477,0.0,0.0,0.0,0.75,-135.904159545898,0.0,0.0,1.0,0.0,0.0,6.08364343643188,-20.2570610046387,8.34313201904297,15.9949178695679,11.0,3.58146524429321,0.0,31.1319408416748,5.39928102493286,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.56401824951172,245.347549438477,10.0,11.8500003814697,0.0,45.8025,238.36604309082,0.0,2.0,1.0,1.28494572639465,2.0,0.0,0.183333337306976,18.3077163696289,0.0,0.0,0.0,0.0,0.357497870922089,0.0,0.0,47.4842987060547,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.0,114.773658752441,0.0,0.0,21.8156585693359,3.10800004005432,-173.979827880859,6.0,-13.2545309066772,0.0,5.24792766571045,1.0,0.0,24.0,0.0,0.0,0.0,13.5017890930176,2.0,0.0,19.0,9.2708568572998,90.0,1.62378311157227,0.0,0.0,0.0,5.0,7.69137239456177,0.295127302408218,0.0,0.0,0.0,0.0,0.0,0.0,6.15531015396118,0.0,0.0,0.0,0.0,0.609130918979645,4.77952146530151,0.562836349010468,0.0,3.41786193847656,0.646886765956879,0.827004849910736,238.180994033813,52.3199996948242,1.73710739612579,-0.307794183492661,0.592703223228455,0.0,0.0,1.12476408481598,0.0,12.0,1.0,0.0,0.0,0.0,0.0,62.7233123779297,0.0,135.721603393555,0.0,883.030029296875,0.0,836.376770019531,0.0,0.0,49.5789527893066,0.0,0.37700891494751,0.0,12.0,380.0,0.0598527938127518,-0.57148951292038,0.0,0.0484449155628681,-0.0435385294258595,0.0,3.0,0.0,18.6121044158936,0.0,0.0,0.0,0.0,0.0,0.101082734763622,0.5,0.0,489.030456542969,0.0,1.60720002651215,0.0,3.139,1.0,850.0,0.0,1.0,189.658569335938,0.0,287.494232177734,0.0,15.3900003433228,12.0,14.1008424758911,0.0,8.32320022583008,0.811611413955688,9.0,0.0,3.0,15.39,5.11999988555908,0.0,3.0,8.3232,0.0,0.19245009124279,0.0,10.4518070220947,5.12,0.0,2.19251728057861,0.0,40.865894317627,0.0,0.0,0.113679900765419,1.0,6.0038890838623,1.0,20.9089260101318,0.528586685657501,0.0,0.0,3.99876475334167,0.126646891236305,21.1624603271484,2.76288533210754,0.25,2.60123014450073,0.0,27.1031150817871,1.9326856136322,0.0,0.0,1.63279724121094,0.0,26.4911079406738,1051.7412109375,20.0,2.90577626228333,0.984897911548615,22.2656688690186,3.3189857006073,0.0,1156.28894042969,0.0,5.0,0.0698003470897675,0.00319955265149474,0.393091142177582,1424.09289550781,34.0,0.0,0.0,0.202849388122559,0.402615159749985,1304.24255371094,0.194654867053032,2.89000010490417,0.0,0.0,53.9656448364258,973.392944335938,3.0,0.0,0.0,0.886320114135742,12.0,0.0,0.0,0.295175641775131,0.62299108505249,52.32,0.185395404696465,0.0,-0.192517504096031,0.0,20.0,0.0,2.0,1.0,0.944361984729767,0.101118817925453,0.0,0.203614637255669,0.5,-0.101462237536907,2.58309173583984,0.046318493783474,0.0606726258993149,0.0,0.0,18.9829730987549,0.0,0.0,90.0,208.016082763672,0.0,1.0,0.0,1.0,-315.321502685547,0.0,0.0,0.0,0.0,0.0,15.8097629547119,-24.0225467681885,9.11202049255371,15.9959239959717,20.0,12.5101585388184,0.0,79.4421768188477,1.46307039260864,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.8484673500061,343.737701416016,10.0,11.8500003814697,0.0,76.6129,521.055297851562,0.0,1.0,0.0,1.23880040645599,3.0,0.0,0.293393820524216,25.5564041137695,0.0,0.0,0.0,0.0360843911767006,0.202907934784889,0.0,0.0,84.3436965942383,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.0,79.409538269043,0.0,0.0,6.49359893798828,0.986000001430511,-71.0123291015625,0.0,-12.9959716796875,0.0,4.32192802429199,2.0,0.0,13.0,0.0,0.0,0.0,7.72361469268799,0.0,0.0,10.0,4.60906076431274,48.0,12.9246845245361,0.0,0.0,0.0,0.0,4.39026069641113,0.139045834541321,0.0,0.0,0.0,0.0,0.0,0.0,3.34344482421875,0.0,0.0,0.0,0.0,0.537618458271027,2.35571956634521,0.859530866146088,0.0,1.30466866493225,1.07965326309204,0.514312207698822,170.985996246338,52.0400009155273,0.69780433177948,-0.30263414978981,1.00505304336548,0.0,0.0,0.111111111938953,0.0,6.0,0.0,0.0,0.0,2.0,0.0,57.2555274963379,0.0,-32.8768005371094,0.0,166.039993286133,0.0,341.982208251953,0.0,0.0,51.0011367797852,0.0,0.542985022068024,0.0,6.0,76.0,0.020833333954215,-0.485566765069962,0.0,0.0713018178939819,-0.0888636112213135,0.0,4.0,0.0,6.07924222946167,0.0,0.0,0.0,0.0,0.0,0.378358215093613,0.0,0.0,325.166076660156,0.0,-0.252600014209747,0.0,2.1578,0.0,110.0,0.0,0.0,66.8367385864258,0.200000002980232,59.7690467834473,0.0,8.10000038146973,5.0,6.50796413421631,0.0,2.93877553939819,0.952529728412628,2.0,0.0,2.0,8.1,1.75,0.0,2.0,2.93877551020408,0.0,0.272165536880493,0.0,6.57718801498413,1.75,0.0,3.53277564048767,0.0,21.1207580566406,0.0,0.0,0.149718344211578,2.0,3.36594414710999,0.0,26.1454830169678,0.413063883781433,0.0,0.0,2.71262574195862,0.311918139457703,14.2358455657959,2.02547121047974,0.0,1.726802110672,0.0,22.4716911315918,2.00613451004028,0.0,0.0,1.10784435272217,0.0,26.3562355041504,641.422668457031,10.0,2.69851565361023,0.439214527606964,23.8331432342529,3.27736973762512,0.0,712.739501953125,0.0,0.0,0.0136338351294398,0.00209958082996309,0.243420630693436,929.595031738281,16.0,0.0,0.0,0.0272772368043661,0.264486700296402,777.261596679688,0.138910114765167,1.67999994754791,0.0,0.0,9.11079597473145,340.129577636719,2.0,0.0,0.0,0.850281655788422,6.0,0.0,0.0,0.0922358259558678,0.457014977931976,52.04,0.0555555559694767,0.0,-0.0105817737057805,0.0,10.0,0.0,0.0,0.0,0.408687651157379,-0.0277064293622971,0.0,0.222222223877907,0.400000005960464,-0.0334263518452644,0.0638067573308945,0.0445000343024731,0.0158081334084272,0.0,0.0,4.4544939994812,0.0,0.0,48.0,207.649200439453,0.0,0.0,0.0,0.666666686534882,-185.691207885742,0.0,0.0,0.0,2.0,0.0,0.5,-33.9833641052246,9.51022052764893,34.9701538085938,10.0,5.11154460906982,0.0,15.7274055480957,2.27707529067993,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.96430492401123,174.772399902344,8.0,11.9985628128052,0.0,45.2868,156.290985107422,0.0,2.0,0.0,1.32904052734375,0.0,0.0,0.495720654726028,17.0177745819092,0.0,0.0,0.0,0.0944911167025566,0.33808359503746,0.0,0.0,47.4878005981445,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.0,80.6330337524414,0.0,0.0,10.0596103668213,1.09899997711182,-111.103118896484,6.0,-12.2524509429932,0.0,4.80735492706299,0.0,0.0,15.0,0.0,0.0,0.0,10.5520420074463,0.0,0.0,14.0,6.63022899627686,64.0,7.17715406417847,0.0,0.0,0.755928933620453,4.0,5.8127236366272,0.228400766849518,1.19055080413818,0.0,0.0,0.0,0.635903894901276,1.0,4.0417742729187,0.0,0.721124768257141,0.0,0.0,0.476131021976471,3.11289405822754,0.62237012386322,0.0,1.78974807262421,0.679357886314392,0.932992994785309,208.157998085022,131.570007324219,1.25572001934052,-0.335782408714294,0.499705821275711,0.0,0.0,0.70243114233017,0.0,0.0,1.0,0.0,1.0,0.0,0.0,84.0431289672852,0.0,20.1454620361328,0.0,347.079986572266,0.0,567.3837890625,0.0,0.079056940972805,47.0641937255859,0.0,0.475538462400436,0.0,0.0,190.0,0.0748838111758232,-0.655237793922424,1.0,0.0663094148039818,-0.0722596123814583,0.0,0.0,0.0,16.0148620605469,0.0,0.650697648525238,0.0,0.0,1.0,0.309320777654648,0.0,0.0,327.735382080078,0.0,0.59799998998642,0.0,1.9203,2.0,340.0,0.0,2.0,88.9284973144531,0.0,122.533332824707,0.0,12.0714282989502,9.0,7.12757301330566,0.0,5.77777767181396,0.992799282073975,0.0,0.0,6.0,12.0714285714286,3.96000003814697,0.0,5.0,5.77777777777778,0.0,0.16666667163372,0.0,8.11455249786377,3.96,0.0,1.19055080413818,0.0,26.2671375274658,0.0,0.0,0.204097896814346,2.0,4.55452919006348,3.0,23.89111328125,0.510657250881195,0.0,2.0,3.1928083896637,0.224751025438309,19.9418907165527,2.26090788841248,0.285714285714286,2.06448912620544,0.0,29.7742938995361,1.76964461803436,0.0,0.0,1.3185099363327,0.0,24.4680519104004,745.854064941406,14.0,2.23134541511536,0.591188848018646,22.2126979827881,2.29900169372559,0.0,829.302612304688,0.0,4.0,0.536984503269196,0.0533802472054958,0.329299509525299,1041.14135742188,23.0,0.0,0.0,0.137019068002701,0.291401535272598,783.014221191406,0.160020217299461,1.24000000953674,0.0,0.0,21.5315780639648,673.388610839844,4.0,0.0,1.0,0.795902073383331,0.0,0.117851130664349,0.0,0.306486457586288,0.524461507797241,131.57,0.151374712586403,1.0,-0.209602192044258,0.0,14.0,0.0,1.0,0.0,0.722648143768311,0.154275611042976,0.0,0.232307806611061,0.444444447755814,-0.178969472646713,0.357603996992111,0.0420353189110756,0.152727723121643,0.0,0.0,7.26171827316284,0.0,0.0,64.0,195.816513061523,0.0,2.0,0.0,0.800000011920929,-269.812835693359,0.0,0.0,2.0,0.0,0.0,0.16666667163372,-29.754955291748,10.1447868347168,31.9720726013184,14.0,2.22550916671753,0.0,40.4074401855469,3.89751243591309,1.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,3.9799542427063,215.961975097656,12.0,11.9989995956421,0.0,55.1635,297.570983886719,0.0,3.0,1.0,1.29610908031464,2.0,0.0,0.382312327623367,17.3092403411865,0.0,0.0,0.0,0.0263523142784834,0.243494555354118,0.0,0.0,31.4605007171631,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,49.7362442016602,0.0,0.0,5.19482088088989,0.377000004053116,-26.7755851745605,1.0,-7.62044906616211,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.81999111175537,1.0,0.0,8.0,3.9318516254425,34.0,13.2856111526489,0.0,0.0,0.0,1.0,2.91228413581848,0.117882013320923,0.0,0.0,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.553927481174469,1.59538793563843,0.254376620054245,0.0,1.10517168045044,0.237054884433746,0.795129299163818,121.525997161865,,0.348461717367172,-0.263703584671021,0.149319648742676,0.0,0.0,0.144337564706802,0.0,2.0,1.0,0.0,1.0,1.0,0.0,27.1256885528564,0.0,97.3856735229492,0.0,140.020004272461,0.0,198.017608642578,0.0,0.0,35.5204429626465,0.0,0.367618501186371,0.0,6.0,60.0,0.0248451996594667,-0.197908014059067,0.0,0.0175682101398706,-0.0563254877924919,0.0,1.0,0.0,8.29924201965332,0.0,0.0,0.0,0.0,0.0,0.130828961730003,0.0,0.0,340.696411132812,0.0,0.278899997472763,0.0,1.8204,2.0,64.0,0.0,1.0,85.5568466186523,0.0,46.0596618652344,0.0,6.125,5.0,5.4447546005249,0.0,3.11111116409302,0.20412415266037,4.0,0.0,1.0,6.125,1.79999995231628,0.0,1.0,3.11111111111111,0.0,0.0,0.0,5.09761476516724,1.8,0.0,0.0,0.0,17.8407573699951,0.0,0.0,0.0737467631697655,0.0,2.91575193405151,0.0,16.0727424621582,0.472223252058029,0.0,0.0,1.76216542720795,0.283414274454117,10.2841081619263,1.47228646278381,0.125,1.18570220470428,0.0,11.2841081619263,0.492799282073975,0.0,0.0,0.635264992713928,0.0,11.2358455657959,378.303131103516,8.0,0.594861328601837,0.346842378377914,7.39401006698608,0.492799282073975,0.0,392.944763183594,0.0,1.0,0.229727327823639,0.0442223772406578,0.104142971336842,439.270172119141,14.0,0.0,0.0,0.0398409552872181,0.254272520542145,318.197357177734,0.155686259269714,1.89999997615814,0.0,0.0,6.28303050994873,117.465454101562,1.0,0.0,0.0,0.926253259181976,6.0,0.0,0.0,0.128436282277107,0.632381498813629,12.89,0.102062076330185,0.0,-0.0649667978286743,0.0,8.0,0.0,0.0,0.0,0.340443581342697,0.0126920975744724,0.0,0.0721687823534012,0.400000005960464,-0.046887319535017,0.0777852088212967,0.0402441471815109,0.050220463424921,0.0,0.0,3.49280738830566,0.0,0.0,34.0,135.218200683594,0.0,0.0,0.0,0.666666686534882,-72.7949371337891,0.0,0.0,0.0,1.0,0.0,4.94145393371582,-20.7177581787109,8.31212997436523,34.9693794250488,8.0,3.49413561820984,0.0,12.6592044830322,3.58530688285828,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,5.51820087432861,232.603881835938,6.0,11.9985628128052,0.0,33.794,125.222671508789,0.0,0.0,0.0,1.15697968006134,0.0,0.0,0.117851130664349,14.8026857376099,0.0,0.0,0.0,0.0,0.489779651165009,0.0,0.0,36.4939994812012,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.0,72.2449493408203,0.0,0.0,13.2612829208374,0.945999979972839,-102.949966430664,8.0,-5.606201171875,0.0,5.32192802429199,0.0,0.0,29.0,0.0,0.0,0.0,14.4244394302368,1.0,0.721124768257141,20.0,9.62684535980225,98.0,0.0,0.0,1.0,6.18994092941284,6.0,8.46176147460938,0.132808655500412,0.0,0.0,0.0,0.0,1.44224953651428,3.0,6.5725212097168,0.0,0.16666667163372,0.0,1.02598559856415,0.4431531727314,5.15690183639526,1.46302545070648,0.0,3.91883778572083,1.75660884380341,0.764633178710938,248.199994087219,,2.37833142280579,-0.362327843904495,1.83521401882172,0.0,0.0,1.67757701873779,1.0,9.0,2.0,0.0,1.0,0.0,0.0,16.0515747070312,0.0,313.417602539062,0.0,1469.03002929688,0.0,809.211608886719,0.0,0.0,31.9904880523682,0.0,0.224037528038025,1.0,12.0,296.0,0.0569202154874802,-0.319256335496902,0.0,0.0284601077437401,-0.0173852909356356,0.0,2.0,0.0,29.2665538787842,0.0,0.0,0.0,0.0,0.0,0.379692733287811,0.0,0.0,551.811157226562,0.0,1.09650003910065,0.0,1.5062,1.0,805.0,0.0,3.0,250.223098754883,0.0,356.571105957031,0.0,16.3718814849854,9.0,12.560004234314,0.0,7.85204076766968,1.3896895647049,9.0,0.0,2.0,16.3718820861678,4.4963264465332,0.117851130664349,2.0,7.85204081632653,0.0,0.488641947507858,0.0,12.4130411148071,4.49632653061224,0.117851130664349,0.5,0.0,47.5914459228516,0.0,2.0,0.0282666478306055,1.0,6.88461875915527,0.0,21.4944458007812,0.341730266809464,0.0,1.0,5.26598930358887,0.336186587810516,22.4951095581055,4.45826530456543,0.285714285714286,3.40756368637085,0.0,29.9931087493896,3.11048603057861,0.0,0.0,2.13865041732788,0.0,31.6017646789551,1293.85888671875,21.0,4.81978893280029,1.34826695919037,30.6572933197021,6.19167804718018,0.0,1473.40588378906,0.0,6.0,1.72521185874939,0.130093887448311,0.753823935985565,1993.0341796875,42.0,0.0,0.0,0.417979627847672,0.150289639830589,2063.79077148438,0.0930694490671158,3.0,0.0,0.0,51.456901550293,1865.08801269531,3.0,0.0,0.0,0.971733331680298,12.0,0.0,0.0,0.346744775772095,0.775962471961975,26.56,0.20412415266037,1.0,-0.188120171427727,0.0,21.0,0.0,0.0,1.0,1.10575640201569,-0.10517455637455,0.0,0.102062076330185,0.444444447755814,0.245501697063446,1.20231223106384,0.0389496088027954,-0.151039093732834,0.0,0.0,7.077805519104,0.0,0.0,98.0,127.222557067871,0.0,0.0,0.0,0.800000011920929,-181.293762207031,0.0,0.0,0.0,0.0,0.0,14.7575902938843,-9.87245845794678,11.7221927642822,15.9949197769165,21.0,8.09352588653564,0.0,119.156791687012,0.0,0.0,1.0,0.0,4.03263092041016,0.0,0.0,0.0,12.0,1.0,5.64162874221802,440.64013671875,6.0,11.9883184432983,0.0,82.8967,627.917846679688,0.0,0.0,0.0,1.16457617282867,2.0,0.0,0.844265997409821,22.1180305480957,0.0,0.0,0.0510310381650925,0.164501041173935,0.254213362932205,0.0,0.0,89.5445022583008,0.0301865022629499,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0,155.160537719727,0.0,0.0,15.8449373245239,1.17999994754791,-299.055419921875,5.0,-24.3220252990723,0.0,5.39231729507446,0.0,0.0,29.0,0.0,0.0,0.0,15.4054126739502,2.0,0.333333343267441,21.0,9.95239734649658,104.0,2.81120753288269,0.0,0.0,2.35995244979858,4.0,9.27861309051514,0.269032299518585,1.19055080413818,1.0,0.0,0.0,3.82938742637634,2.0,6.80193853378296,0.0,0.0,0.0,0.0,0.605914235115051,5.34840679168701,1.56612730026245,0.0,4.09283113479614,2.05324554443359,0.794741094112396,309.692995071411,99.0199966430664,2.72409915924072,-0.330977261066437,2.3294997215271,0.0,0.0,1.88826680183411,0.0,4.0,2.0,0.0,1.0,1.0,1.0,130.064315795898,0.0,122.160652160645,0.0,1180.06994628906,0.0,1197.84350585938,0.0,0.0,65.8301391601562,0.0,0.401718527078629,0.0,6.0,372.0,0.0535190440714359,-0.774269700050354,1.0,0.141539007425308,-0.0629709586501122,0.0,3.0,2.0,25.9757251739502,0.0,0.5,0.0,0.0,0.0,0.441428363323212,0.0,0.0,491.419342041016,0.0,2.52049994468689,0.0,1.7543,2.0,996.0,0.0,4.0,231.081390380859,0.0,445.384765625,0.0,17.3553714752197,11.0,16.5903301239014,0.0,8.0222225189209,1.69999074935913,3.0,0.0,4.0,17.3553719008264,5.28979587554932,0.0,5.0,8.02222222222222,0.0,0.232307806611061,0.0,13.4622783660889,5.28979591836735,0.0,6.06963872909546,0.0,46.6262741088867,0.0,0.0,0.209280341863632,1.0,8.07812786102295,2.0,37.469409942627,0.48500195145607,0.0,2.0,6.46521902084351,0.256482988595963,28.9526023864746,4.06395721435547,0.181818181818182,4.48858690261841,0.0,43.2802772521973,2.97171974182129,0.0,0.0,3.10524916648865,0.0,43.0176963806152,1548.83410644531,22.0,4.24176168441772,2.03520154953003,42.5695838928223,5.58577871322632,0.0,1760.39465332031,0.0,4.0,1.38446450233459,0.087375819683075,1.23654365539551,2330.14379882812,39.0,0.0,0.0,0.73370498418808,0.242105886340141,2270.53857421875,0.139542371034622,2.23000001907349,0.0,0.0,62.2710075378418,1917.17565917969,5.0,0.0,0.0,0.79071968793869,6.0,0.0,0.0,0.461895674467087,0.598281443119049,106.47,0.136082768440247,0.0,-0.270260214805603,0.0,22.0,0.0,0.0,0.0,1.15312385559082,0.112469278275967,0.0,0.348461717367172,0.454545468091965,-0.148052766919136,6.3529200553894,0.0429532080888748,0.0131403030827641,0.0,0.0,10.3965167999268,1.0,0.0,104.0,249.661499023438,0.0,1.0,0.0,0.833333313465118,-481.195953369141,0.0,0.0,2.0,1.0,0.0,2.64142823219299,-39.1354217529297,11.4962892532349,34.9688529968262,22.0,10.0409135818481,0.0,136.610946655273,1.18048477172852,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.30402994155884,371.822143554688,9.0,11.8900003433228,0.0,81.1542,716.647583007812,0.0,3.0,1.0,1.53234457969666,2.0,0.0,0.885725677013397,26.6947174072266,0.0,0.0,0.0,0.104443646967411,0.171673163771629,0.0,0.0,87.6377029418945,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.0,98.5398330688477,0.0,0.0,11.1177253723145,3.44000005722046,-101.425651550293,15.0,-13.1872806549072,0.0,4.90689039230347,0.0,0.0,19.0,0.0,0.0,0.0,12.0080718994141,0.0,1.88988161087036,15.0,6.89595317840576,64.0,5.53410339355469,0.0,0.0,1.35224676132202,6.0,6.13343811035156,0.262023746967316,0.0,0.0,0.0,0.0,5.90230369567871,4.0,4.00839757919312,0.0,0.0,0.0,0.0,0.493287116289139,3.02791547775269,1.73027491569519,0.0,1.06264662742615,2.7196581363678,0.835291862487793,253.088995933533,45.6100006103516,0.597793281078339,-0.267473816871643,2.08707451820374,0.0,0.0,0.457924485206604,0.0,1.0,1.0,0.0,0.0,2.0,2.0,25.0640506744385,0.0,193.271926879883,0.0,751.049987792969,0.0,567.104187011719,0.0,0.0,39.5233726501465,0.0,0.324607133865356,1.0,0.0,178.0,0.0,-0.334113538265228,0.0,0.0,-0.0434411689639091,0.0,0.0,2.0,24.6425189971924,0.0,0.0,0.0,0.0,0.0,0.503712952136993,0.0,0.0,525.904602050781,0.0,1.72119998931885,0.0,4.2774,1.0,400.0,0.0,5.0,205.026596069336,0.0,211.030975341797,0.0,15.0,8.0,8.58885765075684,0.0,7.30246925354004,1.30215513706207,0.0,0.0,3.0,15.0,5.5844874382019,0.0,3.0,7.30246913580247,0.0,0.300789654254913,0.0,11.7871513366699,5.58448753462604,0.0,2.06597971916199,0.0,38.0974807739258,0.0,0.0,0.045490887016058,0.0,6.59575653076172,2.0,37.6877174377441,0.501626789569855,0.0,0.0,5.33560943603516,0.236957862973213,22.0736923217773,2.634432554245,0.428571428571429,3.46485090255737,0.0,31.4130687713623,2.33555483818054,0.0,0.0,2.50234699249268,0.0,41.7168121337891,1114.06591796875,14.0,3.84056162834167,1.01769816875458,36.3380279541016,3.06901097297668,0.0,1184.10205078125,0.0,6.0,1.40815460681915,0.126658529043198,0.536179959774017,1424.826171875,32.0,0.0,0.0,0.455838233232498,0.227287709712982,1404.98803710938,0.25451523065567,2.00999999046326,0.0,0.0,32.3115501403809,1221.47668457031,2.0,0.0,0.0,0.954509139060974,0.0,0.0,0.0,0.270436882972717,0.675392866134644,45.61,0.0,0.0,-0.176664143800735,0.0,14.0,0.0,1.0,0.0,0.695172309875488,0.102736130356789,0.0,0.0,0.5,-0.0442922785878181,2.96252942085266,0.0282931737601757,-0.0499658472836018,0.0,0.0,7.07513809204102,1.0,0.0,64.0,178.848342895508,0.0,1.0,0.0,1.0,-184.086074829102,0.0,0.0,0.0,2.0,0.0,0.5,-23.934720993042,10.958890914917,34.970157623291,14.0,2.78708958625793,0.0,69.6758346557617,0.912474274635315,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.16656970977783,372.120269775391,3.0,11.9985313415527,0.0,69.754,383.018127441406,0.0,0.0,0.0,1.49862682819366,3.0,0.0,0.934191823005676,15.5886507034302,0.0,0.0,0.0,0.186338990926743,0.259790331125259,0.0,0.0,70.0038986206055,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,32.6020278930664,0.0,0.0,3.74318742752075,0.347000002861023,-31.3659954071045,0.0,-8.31711673736572,0.0,3.58496260643005,0.0,0.0,2.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,6.0,2.8938467502594,26.0,16.4829616546631,0.0,0.0,0.0,0.0,2.38962864875793,0.159928798675537,1.88988161087036,0.0,0.0,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.465755730867386,1.12993609905243,0.0754441767930984,0.0,0.288675129413605,0.0662912577390671,0.610322535037994,80.0499992370605,59.939998626709,0.0,-0.319627285003662,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,85.9421920776367,0.0,113.849029541016,0.0,114.040000915527,0.0,306.466583251953,0.0,0.0441941730678082,54.9796142578125,0.0,0.321297466754913,0.0,0.0,29.0,0.0220970865339041,-0.309116214513779,0.0,0.0,-0.0819663405418396,0.0,0.0,0.0,7.21924209594727,0.0,0.0,0.0,0.0,0.0,0.335337728261948,0.0,0.0,232.601226806641,0.0,-0.884400010108948,0.0,-0.7827,0.0,26.0,0.0,0.0,68.8678894042969,0.0,66.2569198608398,1.31037068367004,4.16666650772095,3.0,9.1962776184082,0.0,1.63265311717987,0.288675129413605,0.0,0.0,2.0,4.16666666666667,0.979591846466064,0.0,2.0,1.63265306122449,0.0,0.0,0.0,3.20710682868958,0.979591836734694,0.0,0.0,0.0,11.9207582473755,0.0,0.0,0.269797414541245,3.0,1.70710682868958,1.0,7.43995237350464,0.485329538583755,0.0,3.0,1.03033006191254,0.318571895360947,7.19091415405273,1.19247436523438,0.0,0.566941738128662,0.0,8.77232265472412,0.40824830532074,0.0,0.0,0.309359222650528,0.0,2.52617335319519,212.850067138672,6.0,0.433012694120407,0.0441941730678082,0.0,0.0,0.0,221.123748779297,0.0,0.0,0.238547280430794,0.0637283846735954,0.0,248.555191040039,12.0,0.0,0.0,0.0,0.213274791836739,56.8419914245605,0.196890890598297,1.24000000953674,0.0,0.0,3.59322094917297,0.0,4.0,0.0,0.0,0.730202555656433,0.0,0.144337564706802,0.0,0.143685355782509,0.678702533245087,68.32,0.144337564706802,0.0,-0.117957346141338,0.0,6.0,0.0,0.0,0.0,0.652971088886261,0.0580769814550877,0.0,0.0,0.333333343267441,-0.0119623141363263,0.782163381576538,0.0906305909156799,0.0,0.0,0.0,2.3121657371521,0.0,0.0,26.0,102.347198486328,0.0,0.0,0.0,0.5,-98.4669418334961,0.0,0.0,3.0,0.0,0.0,0.0,-26.1098384857178,6.59975957870483,14.1031160354614,6.0,0.5,1.0,7.99413061141968,8.46734428405762,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,4.82612133026123,216.196228027344,5.0,11.9989995956421,0.0,18.7931,207.999649047852,0.0,4.0,0.0,1.28642296791077,0.0,0.0,0.0625,28.8697776794434,0.0,0.0,0.0,0.0,0.288775503635406,0.0,0.0,18.7336006164551,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,29.4278869628906,0.0,0.0,2.57296586036682,-0.138999998569489,-17.0898456573486,0.0,-8.37005710601807,0.0,3.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,5.0,2.3938467502594,22.0,18.6456928253174,0.0,0.0,0.0,0.0,2.03607535362244,0.263769000768661,0.0,0.0,0.0,0.0,0.0,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.410872399806976,0.40824830532074,0.0833333358168602,0.0,0.0,0.0,0.536478757858276,68.0309982299805,26.2999992370605,0.0,-0.339681208133698,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,138.173080444336,0.0,143.659881591797,0.0,61.0200004577637,0.102062076330185,188.647827148438,0.0,0.0416666679084301,48.4563255310059,0.0,0.278877586126328,0.0,0.0,23.0,0.0,-0.1619543582201,0.0,0.0,-0.0793200433254242,0.0,0.0,0.0,7.24682807922363,0.0,0.0,0.0,0.0,0.0,0.44437164068222,0.5,0.0,186.669342041016,0.0,-0.0447000004351139,0.0,-0.0667,1.0,16.0,0.0,1.0,76.0947113037109,0.0,44.1909713745117,0.0,3.20000004768372,3.0,7.37061405181885,0.0,1.0,0.288675129413605,0.0,0.0,2.0,3.2,0.444444447755814,0.0,2.0,1.0,0.0,0.0,0.0,2.73071002960205,0.444444444444444,0.0,0.0,0.0,9.55117225646973,0.0,0.0,0.425354152917862,0.0,1.55047678947449,1.0,6.54893827438354,0.519117474555969,0.0,0.0,0.970470190048218,0.325882494449615,5.99627590179443,0.838484525680542,0.0,0.569235920906067,0.0,5.43865299224854,0.40824830532074,0.0,0.0,0.0833333358168602,0.0,1.33209192752838,102.42520904541,5.0,0.0,0.0,0.0,0.0,0.0,106.721130371094,0.0,0.0,0.35489821434021,0.137933522462845,0.0,77.1804733276367,9.0,0.0,0.0,0.0,0.152137994766235,15.5250473022461,0.454169511795044,1.57000005245209,0.0,0.0,1.94394731521606,0.0,2.0,0.20412415266037,0.0,0.574645817279816,0.0,0.20412415266037,0.0,0.279180258512497,0.721122443675995,26.3,0.0,0.0,-0.147235631942749,0.0,5.0,0.0,0.0,1.0,0.41878205537796,0.0507485680282116,0.0,0.0,0.333333343267441,-0.0431030578911304,0.00199808995239437,0.0698486790060997,0.0,0.0,0.0,1.37958300113678,0.0,0.0,22.0,90.5912704467773,0.0,1.0,0.0,0.5,-52.6096496582031,0.0,0.0,0.0,0.0,0.0,1.0,-25.7665138244629,5.23300647735596,15.9977836608887,5.0,1.41421353816986,0.0,4.92744493484497,21.6102066040039,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.26224732398987,234.251159667969,3.0,11.9970207214355,0.0,15.576,136.038177490234,0.0,0.0,0.0,1.37436151504517,0.0,0.0,0.0589255653321743,22.6898136138916,0.0,0.0,0.0,0.0,0.542436063289642,0.0,0.0,15.5530996322632,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,182.940841674805,0.0,0.0,13.8328275680542,2.25799989700317,-268.893096923828,7.0,-27.2198390960693,0.0,5.16992521286011,0.0,0.0,24.0,0.0,0.0,0.0,13.5520420074463,1.0,0.5,18.0,8.22198104858398,98.0,3.55377244949341,0.0,2.0,1.99053585529327,4.0,8.92741012573242,0.361884593963623,0.0,1.0,0.0,0.0,2.00788974761963,2.0,6.22370290756226,0.0,0.0,0.0,1.41421353816986,0.599315762519836,3.81488442420959,2.33361291885376,0.0,3.0507926940918,2.13516902923584,0.860375463962555,275.045992851257,46.5299987792969,1.79766476154327,-0.333471715450287,2.20566248893738,0.0,0.0,1.38413953781128,2.0,5.0,1.0,0.142857149243355,0.0,2.0,2.0,99.3662033081055,0.20412415266037,25.8957386016846,0.0,783.049987792969,0.564972102642059,908.311828613281,,0.231455028057098,63.9223670959473,0.0,0.479047656059265,0.0,6.0,292.0,0.363080412149429,-0.704121708869934,0.0,0.332137167453766,-0.0712776929140091,0.0,2.0,1.0,19.0188980102539,0.0,0.5,,0.0,0.0,0.306091755628586,0.666666686534882,0.0,518.601806640625,0.0,1.99810004234314,0.0,2.2551,1.0,660.0,0.0,2.0,198.943588256836,0.0,292.414520263672,0.0,14.4099721908569,10.0,12.2821369171143,0.0,4.83555555343628,2.87827062606812,4.0,0.0,2.0,14.409972299169,3.32179927825928,0.40824830532074,3.0,4.83555555555556,0.0,0.873700141906738,0.0,11.6253547668457,2.96296296296296,0.20412415266037,1.77103018760681,0.0,38.9811019897461,0.0,2.77290391921997,0.16079506278038,0.0,6.3803915977478,1.0,35.7489128112793,0.494719505310059,0.0,1.0,6.54668951034546,0.127522051334381,24.2318420410156,1.76399052143097,0.210526315789474,3.6277871131897,0.0,45.6188163757324,4.65575790405273,0.0,0.0,1.9515814781189,0.0,31.4449653625488,1129.82739257812,19.0,4.4578537940979,1.29303812980652,28.8032245635986,5.38220500946045,0.0,1334.72595214844,0.0,4.0,1.05864787101746,0.0765315592288971,0.654129087924957,1690.16064453125,32.0,0.0,0.0,0.438279777765274,0.346959799528122,1475.34790039062,0.198114201426506,2.33999991416931,,0.20412415266037,32.9452285766602,1248.18127441406,2.0,0.526099443435669,0.0,0.839204907417297,6.0,0.235702261328697,0.0,0.428459763526917,0.520952343940735,49.36,0.534517824649811,0.0,-0.172083809971809,0.0,19.0,0.0,0.0,1.0,0.765714704990387,-0.156778424978256,0.0,0.611966192722321,0.5,0.15294186770916,3.99240350723267,0.0321619212627411,0.00575218442827463,0.0,0.0,11.0101890563965,0.0,0.0,98.0,296.0361328125,0.0,1.0,0.0,1.0,-435.124664306641,0.0,0.0,0.0,2.0,0.0,4.25141477584839,-44.0473289489746,10.2970247268677,34.9698524475098,19.0,8.66465663909912,0.0,67.3389739990234,0.112147636711597,0.0,1.0,0.0,3.04661583900452,0.0,0.0,0.0,6.0,0.0,4.24156522750854,321.931854248047,7.0,11.9885129928589,0.0,68.6375,473.187164306641,0.0,1.0,1.0,1.4001270532608,3.0,0.0,2.25885272026062,19.8750381469727,0.0,0.0,0.364507406949997,0.248154699802399,0.224032878875732,0.0,0.0,73.4293975830078,0.0186339002102613,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0,67.4355545043945,0.0,0.0,8.68541812896729,0.888000011444092,-99.7302398681641,5.0,-17.2879619598389,0.0,4.70043992996216,0.0,0.0,15.0,0.0,0.0,0.0,9.84493541717529,1.0,0.0,13.0,6.09222412109375,60.0,7.00632524490356,0.0,0.0,0.0,2.0,5.60484266281128,0.283392518758774,0.0,1.0,2.0,0.0,0.0,0.0,3.85904479026794,0.0,0.0,0.0,0.0,0.604943990707397,2.49027848243713,0.391465961933136,0.0,2.07856464385986,0.371276557445526,0.731381952762604,172.094995498657,77.7600021362305,1.142218708992,-0.358746975660324,0.387579053640366,0.0,0.0,0.638022303581238,0.0,7.0,0.0,0.0,0.0,0.0,0.0,221.802993774414,0.0,45.7712707519531,0.0,285.040008544922,0.0,578.021057128906,,0.0,72.7322845458984,0.0,0.441445916891098,0.0,6.0,157.0,0.0240562614053488,-0.652853071689606,0.0,0.0354054644703865,-0.113170281052589,0.0,3.0,0.0,9.70365619659424,0.0,1.16340255737305,,0.0,0.0,0.315349638462067,0.0,0.0,169.043045043945,0.0,0.202900007367134,0.0,-0.1391,1.0,270.0,0.0,0.0,85.3250732421875,0.0,126.186996459961,0.0,11.0769233703613,8.0,11.1391630172729,0.0,5.02422142028809,1.08377695083618,3.0,0.0,3.0,11.0769230769231,3.70370364189148,0.0,4.0,5.0242214532872,,0.16666667163372,0.0,6.63664054870605,3.7037037037037,0.0,2.10257887840271,,24.3823432922363,0.0,0.0,0.567494511604309,2.0,3.52366209030151,1.0,16.0978755950928,0.568796634674072,0.0,3.0,2.41972279548645,0.215796753764153,14.3283681869507,1.87428510189056,0.153846153846154,1.4178307056427,0.0,19.7670211791992,1.8026887178421,0.0,0.0,0.811644434928894,0.0,17.7670211791992,593.827270507812,13.0,1.80753147602081,0.520403027534485,11.6604595184326,2.51422595977783,0.0,652.186828613281,0.0,2.0,0.832453846931458,0.095844991505146,0.213545233011246,816.09326171875,21.0,0.0,0.0,0.0839137211441994,0.266268700361252,706.653442382812,0.191587507724762,2.00999999046326,,0.0,17.7429809570312,450.573394775391,2.0,0.0,0.0,0.432505458593369,6.0,0.0,0.0,0.318831235170364,0.558554112911224,80.59,0.0680413842201233,0.0,-0.13157656788826,0.0,13.0,0.0,2.0,0.0,0.826044023036957,-0.0491743870079517,0.0,0.184195280075073,0.5,0.0268169119954109,0.0411684103310108,0.0729190781712532,0.0216596145182848,0.0,0.0,5.97867965698242,0.0,0.0,60.0,172.537384033203,0.0,1.0,0.0,1.0,-255.165023803711,0.0,0.0,0.0,0.0,0.0,4.55655384063721,-44.2321548461914,8.88825702667236,15.9979238510132,13.0,9.3907413482666,0.0,35.7566680908203,1.73524856567383,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.89729380607605,218.308654785156,13.0,11.8500003814697,0.0,44.4991,322.856018066406,0.0,3.0,3.0,1.48909020423889,3.0,0.0,0.27802911400795,28.5001316070557,0.0,0.0,0.0,0.0166666675359011,0.241906017065048,0.0,0.0,50.4095001220703,0.0,0.0,0.0,7.0,0.0,,0.0,0.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,45.7709922790527,0.0,0.0,6.76997232437134,0.76800000667572,-35.8666725158691,0.0,-7.86329174041748,0.0,4.45943164825439,0.0,0.0,14.0,0.0,0.0,0.0,7.68179845809937,1.0,0.0,11.0,5.36017322540283,56.0,7.23567485809326,0.0,0.0,0.0,0.0,4.72284078598022,0.266850382089615,0.0,0.0,0.0,0.0,0.0,0.0,3.80187177658081,0.0,0.0,0.0,0.0,0.570054054260254,3.1080687046051,0.441986858844757,0.0,2.60960268974304,0.569400668144226,0.860635697841644,140.096996307373,26.2999992370605,1.43704426288605,-0.303208827972412,0.627074122428894,0.0,0.0,0.811929047107697,0.0,5.0,2.0,0.0,1.0,0.0,2.0,105.138633728027,0.0,108.557960510254,0.0,290.019989013672,0.0,283.407409667969,0.0,0.0,41.081241607666,0.0,0.34992054104805,0.0,6.0,108.0,0.0532932952046394,-0.27420175075531,0.0,0.0708615332841873,-0.0601150915026665,0.0,2.0,0.0,11.6196556091309,0.0,0.0,0.0,0.0,0.0,0.129105433821678,0.5,0.0,256.529663085938,0.0,0.767099976539612,0.0,1.5382,1.0,144.0,0.0,0.0,85.0329666137695,0.0,66.6328048706055,0.0,7.63888883590698,6.0,6.99449157714844,0.0,3.1640625,0.622008442878723,4.0,0.0,2.0,7.63888888888889,1.60000002384186,0.0,2.0,3.1640625,0.0,0.0833333358168602,0.0,6.04011106491089,1.6,0.0,1.65096366405487,0.0,22.7783432006836,0.0,0.0,0.29070457816124,0.0,3.64682960510254,1.0,12.5489377975464,0.522722363471985,0.0,0.0,2.58179330825806,0.296813607215881,12.9962759017944,2.0094199180603,0.0,1.79486393928528,0.0,18.1028366088867,1.29197371006012,0.0,0.0,1.22033607959747,0.0,15.6604595184326,552.516235351562,12.0,1.95425176620483,0.839010834693909,8.99627590179443,2.71106457710266,0.0,629.067138671875,0.0,0.0,0.225014179944992,0.0332370921969414,0.366250514984131,830.081115722656,19.0,0.0,0.0,0.177149802446365,0.252461969852448,700.335083007812,0.340491086244583,2.23000001907349,0.0,0.0,10.5865087509155,352.019012451172,1.0,0.0,0.0,0.709295392036438,6.0,0.0,0.0,0.244870468974113,0.650079429149628,26.3,0.151374712586403,0.0,-0.141916289925575,0.0,12.0,0.0,0.0,1.0,0.509409725666046,0.0529459789395332,0.0,0.282117545604706,0.5,-0.0294161457568407,0.588442385196686,0.0534730888903141,-0.00431009288877249,0.0,0.0,4.53553819656372,0.0,0.0,56.0,126.555168151855,0.0,1.0,0.0,1.0,-99.1700744628906,0.0,0.0,0.0,0.0,0.0,6.63197565078735,-21.7417221069336,8.57438373565674,15.9977855682373,12.0,8.44211196899414,0.0,19.4072151184082,11.7894926071167,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.12385606765747,235.113128662109,9.0,11.9967565536499,0.0,40.398,184.237335205078,0.0,0.0,0.0,1.22188186645508,0.0,0.0,0.219913199543953,19.3395214080811,0.0,0.0,0.0,0.0240562614053488,0.354353904724121,0.0,0.0,44.7696990966797,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,61.2764015197754,0.0,0.0,18.0259857177734,3.35999989509583,-92.8998413085938,17.0,-10.0750217437744,1.5,5.08746290206909,0.0,0.0,18.0,0.0,0.0,0.0,12.9852809906006,0.0,0.300000011920929,17.0,8.18198013305664,68.0,0.888967394828796,0.0,0.0,5.55088710784912,12.0,6.1819806098938,0.453915268182755,0.0,0.0,0.0,0.0,0.0,3.0,4.15165042877197,0.0,0.0,0.0,0.0,0.519364058971405,2.78033018112183,0.290619105100632,0.0,1.81066012382507,0.3820461332798,0.819379687309265,239.10199546814,54.5699996948242,1.46783006191254,-0.284379482269287,0.367020457983017,0.0,0.0,0.640165030956268,0.0,0.0,9.0,0.0,0.0,0.0,6.0,60.3498954772949,0.0,391.922149658203,0.0,1577.05004882812,0.0,905.328247070312,0.0,0.0,33.2002029418945,0.0,0.171840131282806,0.0,0.0,236.0,0.0,-0.26052314043045,0.0,0.0,-0.0282538272440434,0.0,0.0,0.0,43.7025871276855,0.0,0.0,0.0,0.0,0.0,0.396139442920685,1.5,0.0,536.801330566406,0.0,-1.63800001144409,0.0,4.5446,0.0,616.0,0.0,6.0,295.313201904297,0.0,447.718048095703,0.0,17.0,10.0,9.75052165985107,0.0,11.1111106872559,0.926776707172394,0.0,0.0,4.0,17.0,9.67901229858398,0.176776692271233,4.0,11.1111111111111,0.0,0.0,0.0,11.6681098937988,9.67901234567901,0.0,0.0,0.0,45.9614105224609,0.0,0.0,0.101062998175621,0.0,7.08333921432495,0.0,25.7482891082764,0.479999959468842,6.0,0.0,4.42542695999146,0.238243371248245,26.7372817993164,4.29457139968872,0.75,2.61653876304626,0.0,28.3796081542969,1.43566012382507,0.0,0.0,1.3947879076004,0.0,26.721622467041,580.131408691406,16.0,2.03033018112183,0.883842825889587,26.721622467041,1.88832521438599,1.0,571.311096191406,0.0,12.0,1.25250947475433,0.0694835484027863,0.607617795467377,599.830810546875,44.0,0.0,0.0,0.286433756351471,0.269204825162888,601.969177246094,0.299379050731659,2.23000001907349,0.0,0.0,74.6004867553711,609.612976074219,4.0,0.0,0.0,0.898936986923218,0.0,0.0,0.0,0.550389409065247,0.828159868717194,54.57,0.0,0.0,-0.579319775104523,0.0,16.0,0.0,0.0,3.0,1.25555551052094,0.583196222782135,0.0,0.0,0.5,-0.310027956962585,2.68304395675659,0.0273438170552254,-0.000262431451119483,0.0,0.0,12.4789047241211,0.0,0.0,68.0,102.614547729492,1.0,1.0,0.0,1.0,-155.571716308594,0.0,0.0,0.0,0.0,0.0,8.99300861358643,-16.8718090057373,6.56926965713501,30.973762512207,16.0,0.0,0.0,159.750396728516,0.725660681724548,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.51460242271423,494.536712646484,5.0,11.8900003433228,0.0,70.1865,749.756530761719,0.0,0.0,0.0,1.39550340175629,4.0,0.0,0.182665541768074,16.3283958435059,0.0,0.0,0.0186432246118784,0.0,0.186916083097458,0.0,0.0,60.3110008239746,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,100.73112487793,0.0,0.0,14.3224172592163,0.731000006198883,-106.152717590332,0.0,-15.225136756897,0.0,4.90689039230347,2.0,0.0,18.0,0.0,0.0,0.0,10.6733617782593,0.0,0.0,15.0,7.23718357086182,74.0,10.777214050293,0.0,0.0,0.0,2.0,6.48749780654907,0.105317510664463,0.0,0.0,0.0,0.0,0.0,0.0,4.93752384185791,0.0,0.0,0.0,0.0,0.595789313316345,3.60103964805603,0.897750914096832,0.0,3.21497464179993,1.01845073699951,0.919285476207733,204.212997436523,77.3399963378906,1.65425360202789,-0.30344232916832,1.23275125026703,0.0,0.0,1.06531405448914,0.0,12.0,0.0,0.0,0.0,0.0,0.0,75.6043930053711,0.0,116.405433654785,0.0,574.030029296875,0.0,538.298889160156,0.0,0.0,55.3677215576172,0.0,0.386057108640671,0.0,12.0,240.0,0.0555555559694767,-0.406835645437241,0.0,0.100116394460201,-0.0583511069417,0.0,4.0,0.0,14.078483581543,0.0,0.0,0.0,0.0,0.0,0.326077342033386,0.0,0.0,435.201690673828,0.0,0.110399998724461,0.0,3.0022,0.0,404.0,0.0,0.0,160.19172668457,0.100000001490116,168.813629150391,0.0,11.484375,10.0,13.0570306777954,0.0,5.36507940292358,0.985598564147949,8.0,0.0,3.0,11.484375,3.5,0.0,3.0,5.36507936507936,0.0,0.0,0.0,8.99824714660645,3.5,0.0,1.53261888027191,0.0,34.2215156555176,0.0,0.0,0.148009970784187,2.0,5.44482946395874,0.0,21.847728729248,0.499420046806335,0.0,0.0,4.38706636428833,0.123573496937752,19.6719417572021,1.7698712348938,0.125,3.01163721084595,0.0,28.3438816070557,1.62954914569855,0.0,0.0,2.02431726455688,0.0,25.3438816070557,1104.96435546875,16.0,1.96420383453369,1.59137761592865,15.6719408035278,2.76322031021118,0.0,1239.86193847656,0.0,2.0,0.769272267818451,0.0537110604345798,0.807720065116882,1581.14050292969,27.0,0.0,0.0,0.476289659738541,0.367036581039429,1375.40869140625,0.117761731147766,2.45000004768372,0.0,0.0,31.2809371948242,951.536987304688,2.0,0.0,0.0,0.851990044116974,12.0,0.0,0.0,0.0403576269745827,0.613942861557007,77.34,0.16666667163372,0.0,-0.0137823885306716,0.0,16.0,0.0,0.0,0.0,0.646986782550812,-0.00323288724757731,0.0,0.284517794847488,0.5,-0.00263429433107376,0.0121881598606706,0.0500417314469814,-0.016160037368536,0.0,0.0,11.7832746505737,1.0,0.0,74.0,197.200317382812,0.0,0.0,0.0,1.0,-207.814117431641,0.0,0.0,0.0,0.0,0.0,8.69190216064453,-29.8060989379883,10.9992933273315,31.9720726013184,16.0,12.3619976043701,0.0,61.6464347839355,3.48827004432678,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.69485330581665,313.605743408203,7.0,11.8500003814697,0.0,65.8318,330.484771728516,0.0,2.0,0.0,1.42128670215607,0.0,0.0,0.600698351860046,25.5616207122803,0.0,0.0,0.0,0.0,0.286995559930801,0.0,0.0,75.4600982666016,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,83.4405517578125,0.0,0.0,13.9564914703369,1.46399998664856,-143.122528076172,8.0,-13.0692882537842,0.650697648525238,5.0,0.0,0.0,21.0,0.0,0.0,0.0,12.1817979812622,0.0,0.436790227890015,16.0,7.54215383529663,76.0,3.34770512580872,0.0,0.0,0.696238338947296,6.0,6.53948402404785,0.309434205293655,0.0,0.0,0.0,0.0,1.22054314613342,3.0,5.5490779876709,0.0,1.0,0.0,0.0,0.600787818431854,3.34803152084351,4.84628915786743,0.0,2.1934506893158,4.73431158065796,0.76536762714386,291.251001358032,,1.46130645275116,-0.355085611343384,2.88943338394165,0.0,0.0,0.777895987033844,0.0,0.0,1.0,0.0,1.0,0.0,0.0,79.2063751220703,0.0,240.648956298828,0.0,601.099975585938,0.0,936.855041503906,0.0,0.079056940972805,44.4902191162109,0.0,0.279701054096222,1.0,0.0,220.0,0.120451420545578,-0.479760974645615,0.0,0.159559890627861,-0.0438095554709435,0.0,0.0,1.0,30.8576908111572,0.0,0.0,0.0,0.0,0.0,0.501091122627258,0.57235711812973,0.0,466.980865478516,0.0,2.28909993171692,0.0,2.172,0.0,471.0,0.0,0.0,214.879943847656,0.0,368.575714111328,0.0,14.0625,9.0,11.2307024002075,0.0,6.07438039779663,1.53326976299286,0.0,0.0,7.0,14.0625,3.76923084259033,0.176776692271233,9.0,6.07438016528926,0.0,0.117851130664349,0.0,12.3805389404297,3.76923076923077,0.0,0.5,0.0,36.96630859375,0.0,0.0,0.145016893744469,0.0,9.28397274017334,1.0,43.8515243530273,0.437378704547882,0.0,0.0,10.0856027603149,0.187391117215157,40.168758392334,2.61532258987427,0.375,8.24663734436035,0.0,56.9230194091797,3.23994326591492,0.0,0.0,4.28214693069458,0.0,42.0769119262695,1121.36865234375,16.0,3.72170567512512,2.86309313774109,33.4333229064941,2.95650362968445,0.0,1267.97473144531,0.0,6.0,1.66283977031708,0.119144544005394,2.40738558769226,1659.59936523438,29.0,0.0,0.0,1.74768614768982,0.270098239183426,1393.51989746094,0.162674844264984,1.01999998092651,0.0,0.0,45.7543258666992,1041.43579101562,6.0,0.0,0.0,0.85498309135437,0.0,0.0962250456213951,0.0,0.716129004955292,0.720298945903778,158.02,0.232307806611061,0.0,-0.558658480644226,0.0,16.0,0.0,0.0,3.0,1.23550248146057,0.404795527458191,0.0,0.300349175930023,0.444444447755814,-0.377963572740555,5.2399787902832,0.0376464314758778,0.273106426000595,0.0,0.0,9.67832946777344,2.0,0.0,76.0,152.769134521484,1.0,1.0,0.0,0.800000011920929,-262.039337158203,0.0,0.0,1.0,0.0,0.0,0.0,-23.9282188415527,11.3674831390381,31.9742698669434,16.0,0.816496610641479,0.0,101.800537109375,1.04364454746246,0.0,1.0,0.0,0.0,1.0,0.0,0.0,5.0,0.0,5.21768760681152,393.418090820312,4.0,11.9985847473145,0.0,69.046,674.815673828125,0.0,1.0,0.0,1.53925764560699,0.0,0.0,2.52608823776245,20.5620002746582,0.0,0.0,0.335410207509995,0.0395284704864025,0.206955119967461,0.0,0.0,70.3099975585938,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0,78.0236740112305,0.0,0.0,8.54248905181885,4.86499977111816,-51.5913162231445,3.0,-6.95991659164429,0.0,4.90689039230347,0.0,0.0,25.0,0.0,0.0,0.0,10.4138488769531,3.0,0.0,15.0,7.2708568572998,84.0,7.41628170013428,0.0,1.0,0.0,1.0,6.75483989715576,0.162112727761269,0.0,0.0,0.0,0.0,0.0,0.0,5.88070917129517,0.0,0.0,0.0,0.0,0.493290424346924,5.32672452926636,1.08164691925049,0.0,4.28990125656128,1.71307837963104,0.723794162273407,190.136995315552,34.1399993896484,3.15757918357849,-0.156266584992409,2.01303863525391,0.0,0.0,2.24770522117615,0.0,5.0,3.0,0.0,0.0,0.0,3.0,0.0,0.0,122.511070251465,0.0,574.030029296875,0.0,304.828674316406,0.0,0.0625,28.1192989349365,0.0,0.367126077413559,0.0,6.0,164.0,0.148308381438255,-0.242753475904465,0.0,0.219811335206032,-0.0327486097812653,0.0,4.0,1.0,13.2812767028809,0.0,0.5,0.0,0.0,1.0,0.320906192064285,0.0,0.0,461.004943847656,0.0,0.0781999975442886,0.0,3.3698,0.0,317.0,0.0,0.0,134.501892089844,0.0,88.9362030029297,0.0,10.1730108261108,6.0,6.00322008132935,0.0,3.78559994697571,1.04994332790375,2.0,0.0,2.0,10.1730103806228,1.55555558204651,0.0,0.0,3.7856,0.0,0.348110347986221,0.0,8.06467533111572,1.55555555555556,0.0,6.08364343643188,0.0,31.1587238311768,0.0,0.0,0.0,0.0,4.95056247711182,0.0,16.9089260101318,0.492005884647369,0.0,0.0,3.84061884880066,0.399839133024216,18.2731170654297,3.41562128067017,0.0588235294117647,3.05057907104492,0.0,26.7710227966309,2.71277952194214,0.0,0.0,2.39064002037048,0.0,26.8269233703613,967.853759765625,17.0,4.74967050552368,1.63413548469543,23.4911079406738,6.65723514556885,0.0,1185.08459472656,0.0,1.0,0.373649597167969,0.0437401346862316,0.999377191066742,1754.79528808594,26.0,0.0,0.0,0.612310349941254,0.167315542697906,1629.07995605469,0.196880087256432,2.45000004768372,0.0,0.0,19.2874755859375,1168.42150878906,0.0,0.0,0.0,1.0,6.0,0.0962250456213951,0.0,0.0636431500315666,0.632873892784119,45.82,0.315235257148743,0.0,-0.00506223505362868,0.0,17.0,0.0,2.0,0.0,0.418472975492477,-0.0196422412991524,0.0,0.563661098480225,0.5,-0.00350326765328646,0.00611524004489183,0.0282470490783453,-0.00234738457947969,0.0,0.0,4.75321769714355,0.0,0.0,84.0,169.246932983398,0.0,2.0,0.0,1.0,-111.910552978516,0.0,0.0,0.0,0.0,0.0,7.91333341598511,-15.0972709655762,10.2320804595947,15.995922088623,17.0,15.7143325805664,0.0,33.8962364196777,1.18878972530365,1.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,3.88489055633545,291.757995605469,9.0,11.8500003814697,0.0,60.178,192.918106079102,0.0,0.0,0.0,1.3062025308609,0.0,0.0,0.440610438585281,13.0220289230347,0.0,0.0,0.0,0.0984654203057289,0.1916214376688,0.0,0.0,12.6166000366211,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,33.3804931640625,0.0,0.0,4.77246284484863,-0.90200001001358,-35.7561111450195,0.0,-9.58335113525391,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,8.0,3.78769373893738,36.0,11.5607318878174,0.0,0.0,0.0,0.0,3.37694931030273,0.312512814998627,0.5,0.0,2.0,0.0,0.0,0.0,2.19858479499817,0.0,0.0,0.0,0.0,0.504581034183502,1.73736357688904,0.110381416976452,0.0,0.971404492855072,0.108120687305927,0.46042075753212,108.055997848511,66.2399978637695,0.451184451580048,-0.344640821218491,0.0786290466785431,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,169.791305541992,0.0,63.6071624755859,0.0,88.0400009155273,0.0,312.925628662109,0.0,0.0,57.5069961547852,0.0,0.391133964061737,0.0,6.0,54.0,0.0166666675359011,-0.418970137834549,0.0,0.01490711979568,-0.112292349338531,0.0,2.0,0.0,7.01282787322998,0.0,0.25,0.0,0.0,0.0,0.473623663187027,0.0,0.0,122.343696594238,0.0,-1.00600004196167,0.0,-0.1122,2.0,61.0,0.0,0.0,51.9623718261719,0.0,55.6604232788086,0.0,6.125,4.0,7.21645641326904,0.0,2.51999998092651,0.577350258827209,2.0,0.0,4.0,6.125,1.79999995231628,0.0,4.0,2.52,0.0,0.0,0.0,3.94355487823486,1.8,0.0,0.5,0.0,13.5111722946167,0.0,0.0,0.581208348274231,2.0,1.99824130535126,0.0,10.2689142227173,0.496343612670898,0.0,2.0,1.21483957767487,0.403429180383682,9.32892513275146,1.92535078525543,0.0,0.628162145614624,0.0,12.6848487854004,0.741581618785858,0.0,0.0,0.33919283747673,0.0,8.66073799133301,256.152801513672,8.0,1.09341299533844,0.162909939885139,4.66002702713013,1.02022004127502,0.0,272.081604003906,0.0,0.0,1.34166429077709e-08,2.81126188994563e-09,0.0372678004205227,321.343566894531,12.0,0.0,0.0,0.0,0.197428122162819,214.64208984375,0.249284565448761,1.46000003814697,0.0,0.0,5.48168992996216,70.2988433837891,2.0,0.0,0.0,0.418791621923447,6.0,0.0,0.0,0.276294201612473,0.608866035938263,66.24,0.0833333358168602,0.0,-0.232659354805946,0.0,8.0,0.0,0.0,0.0,0.6521977186203,0.204133242368698,0.0,0.16666667163372,0.25,-0.158524662256241,1.01203596591949,0.08455840498209,0.0489036701619625,0.0,0.0,2.84711217880249,0.0,0.0,36.0,114.26392364502,0.0,0.0,0.0,0.333333343267441,-122.395843505859,0.0,0.0,0.0,0.0,0.0,1.0,-32.8045272827148,6.41464805603027,15.9959182739258,8.0,2.14913988113403,0.0,10.2541532516479,2.28918170928955,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,4.31948900222778,177.871078491211,8.0,11.9886379241943,0.0,25.3616,190.52978515625,0.0,2.0,2.0,1.47454833984375,0.0,0.0,0.102456383407116,24.7024707794189,0.0,0.0,0.0,0.0,0.32166463136673,0.0,0.0,26.2705993652344,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,26.7179546356201,0.0,0.0,4.20968723297119,0.122000001370907,-17.2016277313232,0.0,-4.52562999725342,0.0,3.58496260643005,0.0,0.0,2.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,6.0,2.8938467502594,26.0,4.94070672988892,0.0,0.0,0.0,0.0,2.38962864875793,0.174878552556038,0.5,0.0,0.0,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.415079712867737,1.12993609905243,0.212132036685944,0.0,0.288675129413605,0.224999994039536,0.734724938869476,96.1140003204346,63.189998626709,0.0,-0.266930758953094,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,35.166202545166,0.0,94.8373870849609,0.0,114.029998779297,0.0,182.455642700195,0.0,0.0559016987681389,28.6934070587158,0.0,0.332675844430923,0.0,0.0,29.0,0.0750000029802322,-0.214184284210205,1.0,0.0,-0.0563504137098789,0.0,0.0,0.0,10.8192415237427,0.0,0.0,0.0,0.0,0.0,0.358141154050827,0.0,0.0,248.227996826172,0.0,0.351799994707108,0.0,-0.3602,0.0,26.0,0.0,2.0,53.5943183898926,0.0,34.505241394043,0.0,4.16666650772095,3.0,3.60591506958008,0.0,1.63265311717987,0.288675129413605,0.0,0.0,3.0,4.16666666666667,0.979591846466064,0.0,3.0,1.63265306122449,0.0,0.0,0.0,4.20306777954102,0.979591836734694,0.0,0.0,0.0,14.3807582855225,0.0,0.0,0.124089352786541,2.0,2.31420826911926,1.0,12.847728729248,0.564611792564392,0.0,2.0,1.55571103096008,0.284566789865494,8.33452606201172,1.19793713092804,0.0,0.956023514270782,0.0,11.9192867279053,0.40824830532074,0.0,0.0,0.597213566303253,0.0,5.33957052230835,306.804779052734,6.0,0.433012694120407,0.150000005960464,0.0,0.0,0.0,315.960357666016,0.0,0.0,0.276428073644638,0.0656647533178329,0.0,352.726928710938,12.0,1.0,0.0,0.0,0.237326338887215,90.0037307739258,0.206047922372818,1.46000003814697,0.0,0.0,4.36400699615479,0.0,2.0,0.0,0.0,0.875910639762878,0.0,0.144337564706802,0.0,0.155081227421761,0.667324125766754,63.19,0.144337564706802,1.0,-0.111370421946049,0.0,6.0,0.0,0.0,0.0,0.429638475179672,0.0383092723786831,0.0,0.0,0.333333343267441,-0.00447946460917592,0.123763240873814,0.0448986813426018,0.0,0.0,0.0,2.73532176017761,0.0,0.0,26.0,94.2784118652344,0.0,0.0,0.0,0.5,-60.6985855102539,0.0,0.0,1.0,0.0,0.0,1.0,-15.9693803787231,8.60701370239258,31.972677230835,6.0,1.0,0.0,9.47947788238525,1.42558443546295,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.56010770797729,189.115798950195,3.0,11.9985771179199,0.0,23.9281,121.757049560547,0.0,1.0,0.0,1.33783268928528,0.0,0.0,0.150000005960464,12.7240257263184,0.0,0.0,0.0,0.0,0.413182497024536,0.0,0.0,26.6289005279541,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,73.2150344848633,0.0,0.0,3.42044401168823,1.02999997138977,-66.2071762084961,7.0,-11.1809949874878,0.0,3.80735492706299,0.0,0.0,6.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,7.0,2.94337558746338,30.0,8.30865955352783,0.0,0.0,0.0,1.0,3.52072596549988,0.3779536485672,0.0,1.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.618196785449982,0.0,0.980174422264099,0.0,0.0,0.311786562204361,0.705563247203827,162.378995895386,37.2999992370605,0.0,-0.326948195695877,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,110.55248260498,0.0,-204.274444580078,0.0,7.05000019073486,0.0,265.787994384766,0.0,0.0,48.4218940734863,0.0,0.847498953342438,0.0,0.0,29.0,0.0,-0.766379654407501,0.0,0.0,-0.129425346851349,0.0,0.0,0.0,3.31120705604553,0.0,0.5,0.0,0.0,0.0,0.249999523162842,0.0,0.0,183.36848449707,0.0,1.44840002059937,0.0,0.1065,1.0,42.0,0.0,1.0,13.1744966506958,0.0,11.9134855270386,0.0,7.0,3.0,3.05121564865112,0.0,1.85185182094574,1.65470051765442,0.0,0.0,1.0,7.0,2.66666674613953,0.288675129413605,2.0,1.85185185185185,0.0,0.866025388240814,0.0,5.25714206695557,2.66666666666667,0.288675129413605,0.0,0.0,12.3307933807373,0.0,1.0,0.376129955053329,0.0,2.37857103347778,1.0,31.687198638916,0.552836298942566,0.0,1.0,3.084144115448,0.248667925596237,12.5193958282471,0.850554704666138,0.166666666666667,0.727501928806305,0.0,39.4321250915527,2.5980761051178,0.0,0.0,0.0,0.0,23.5919132232666,338.494476318359,6.0,0.577350258827209,0.0,0.0,0.0,0.0,348.811462402344,0.0,1.0,0.509002149105072,0.148811712861061,0.0,404.315338134766,8.0,0.0,0.0,0.0,0.201890274882317,193.204498291016,0.390266239643097,1.12999999523163,0.0,0.0,3.23482751846313,0.0,2.0,0.0,0.0,0.623870015144348,0.0,0.0,0.0,0.377061873674393,0.152501076459885,40.13,0.0,0.0,-0.128912687301636,0.0,6.0,0.0,0.0,0.0,0.137904271483421,-0.186636686325073,0.0,0.0,0.333333343267441,0.127018436789513,2.09786248207092,0.0353192761540413,0.0,0.0,0.0,2.06088709831238,0.0,0.0,30.0,249.097702026367,0.0,1.0,0.0,0.5,-225.25505065918,0.0,0.0,0.0,3.0,0.0,0.0,-38.0408210754395,10.1373453140259,34.9710578918457,6.0,0.0,0.0,7.5475001335144,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.55999565124512,44.8232612609863,3.0,11.998706817627,0.0,25.9835,40.5329551696777,0.0,1.0,1.0,1.42103254795074,2.0,0.0,1.73886072635651,10.3810749053955,0.0,0.0,0.364465743303299,0.176053673028946,0.361522018909454,0.0,0.0,28.1583003997803,0.0665420368313789,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.0,91.8642959594727,0.0,0.0,12.7824401855469,0.479000002145767,-117.320091247559,0.0,-15.6727361679077,0.0,5.16992521286011,1.0,0.0,35.0,0.0,0.0,0.0,12.861442565918,5.0,0.0,18.0,8.6090612411499,100.0,6.94869804382324,0.0,0.0,1.22054314613342,0.0,7.98535537719727,0.19644983112812,0.0,0.0,0.0,0.0,2.41710042953491,1.0,7.46243953704834,0.0,0.0,0.0,0.0,0.549610257148743,6.25888252258301,1.38155233860016,0.0,5.26281070709229,1.8607474565506,0.765784978866577,226.169994354248,60.1599998474121,3.4858717918396,-0.33505579829216,2.42774963378906,0.0,0.0,2.42994666099548,0.0,9.0,0.0,0.0,0.0,0.0,0.0,94.4687042236328,0.0,94.6416931152344,0.0,655.030029296875,0.0,611.171020507812,0.0,0.0,50.3174667358398,0.0,0.40111842751503,0.0,12.0,237.0,0.0642361119389534,-0.512269198894501,0.0,0.129106134176254,-0.0684338063001633,0.0,6.0,0.0,13.2812767028809,0.0,0.200000002980232,0.0,0.0,0.0,0.282237976789474,0.0,0.0,384.092041015625,0.0,0.746500015258789,0.0,2.3526,0.0,519.0,0.0,1.0,137.15608215332,0.0,175.162353515625,0.0,13.0050001144409,8.0,8.40722846984863,0.0,4.83555555343628,1.33241188526154,6.0,0.0,3.0,13.005,1.98347103595734,0.0,3.0,4.83555555555556,0.0,0.601001560688019,0.0,9.85794830322266,1.98347107438017,0.0,13.8563365936279,0.0,36.4387245178223,0.0,0.0,0.197401702404022,1.0,5.68495750427246,2.0,19.9089260101318,0.516142010688782,0.0,0.0,4.42252826690674,0.219509214162827,20.8303699493408,2.80586338043213,0.0,3.35151839256287,0.0,31.660737991333,3.985595703125,0.0,0.0,2.3164176940918,0.0,38.321475982666,1291.48315429688,20.0,6.73738718032837,1.65098083019257,34.3729400634766,10.8864765167236,0.0,1571.24890136719,0.0,0.0,0.20234315097332,0.0158297754824162,0.93836784362793,2338.84375,29.0,0.0,0.0,0.546919941902161,0.323495775461197,2515.92114257812,0.153319329023361,2.77999997138977,0.0,0.0,29.9706611633301,1942.91186523438,3.0,0.0,0.0,0.802598297595978,12.0,0.0,0.0,0.26698899269104,0.598881602287292,60.16,0.175925925374031,0.0,-0.0760945007205009,0.0,20.0,0.0,0.0,0.0,0.764833033084869,0.00300748273730278,0.0,0.445511013269424,0.5,-0.0419346615672112,0.557262241840363,0.0367095209658146,-0.118898771703243,0.0,0.0,9.7742338180542,0.0,0.0,100.0,191.959518432617,0.0,2.0,0.0,1.0,-245.151931762695,0.0,0.0,0.0,0.0,0.0,5.15518665313721,-32.7497329711914,10.663480758667,15.9959230422974,20.0,15.9953508377075,0.0,48.3023948669434,0.829330027103424,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.59734344482422,286.601226806641,17.0,11.9933423995972,0.0,68.8984,366.01904296875,0.0,1.0,0.0,1.34799027442932,0.0,0.0,0.597574770450592,17.5677356719971,0.0,0.0,0.0,0.155536323785782,0.236165687441826,0.0,0.0,75.5550003051758,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,75.8011627197266,0.0,0.0,13.7844562530518,2.06800007820129,-106.412071228027,2.0,-11.258695602417,0.200000002980232,5.24792766571045,1.0,0.0,26.0,0.0,0.0,0.0,13.6649255752563,2.0,0.142857149243355,19.0,9.223876953125,92.0,4.73153591156006,0.0,0.0,3.31477332115173,4.0,7.71898174285889,0.102096647024155,0.0,0.0,0.0,0.0,2.15939807891846,2.0,6.43131732940674,0.0,0.0,0.0,0.0,0.481361627578735,4.75330495834351,0.752023577690125,0.0,3.89058780670166,0.850901424884796,0.679705321788788,238.180994033813,44.4799995422363,2.49775695800781,-0.349384069442749,0.858596801757812,0.0,0.0,1.51360106468201,0.0,12.0,0.0,0.0,0.0,0.0,0.0,49.398853302002,0.0,314.3671875,0.0,1027.03002929688,0.0,810.116516113281,0.0,0.0,48.9029006958008,0.0,0.227620288729668,0.0,12.0,339.0,0.0518340393900871,-0.319540560245514,0.0,0.0656057596206665,-0.0338082909584045,0.0,5.0,0.0,21.756519317627,0.0,0.0,0.0,0.0,0.0,0.450294077396393,0.0,0.0,527.676391601562,0.0,0.689499974250793,0.0,3.4564,0.0,774.0,0.0,0.0,257.214691162109,0.0,361.086120605469,0.0,15.3900003433228,11.0,16.9619579315186,0.0,7.69526624679565,1.03025674819946,7.0,0.0,3.0,15.39,4.5,0.0,3.0,7.69526627218935,0.0,0.0833333358168602,0.0,11.0899991989136,4.5,0.0,2.779865026474,0.0,42.1994819641113,0.0,0.0,0.0856020972132683,1.0,5.98350477218628,0.0,20.9089260101318,0.375478267669678,0.0,0.0,4.10788059234619,0.268588542938232,21.4945526123047,3.70234704017639,0.2,2.82867765426636,0.0,27.660737991333,2.27757239341736,0.0,0.0,1.76278209686279,0.0,27.9928302764893,1146.36572265625,20.0,3.03219175338745,1.17620265483856,21.4945526123047,3.80089616775513,0.0,1287.86193847656,0.0,4.0,1.793177485466,0.130086913704872,0.594694674015045,1671.85388183594,36.0,0.0,0.0,0.31417578458786,0.200993403792381,1610.79870605469,0.0884008780121803,2.89000010490417,0.0,0.0,52.190990447998,1227.54162597656,1.0,0.0,0.0,0.914397895336151,12.0,0.0,0.0,0.316135227680206,0.772379696369171,44.48,0.151374712586403,0.0,-0.174412310123444,0.0,20.0,0.0,2.0,2.0,1.08429110050201,0.00921253487467766,0.0,0.286596477031708,0.454545468091965,-0.00545046851038933,0.475410252809525,0.0509343855082989,-0.0432386286556721,0.0,0.0,8.28893184661865,0.0,0.0,92.0,131.354034423828,0.0,0.0,0.0,0.833333313465118,-184.398956298828,0.0,0.0,0.0,0.0,0.0,10.7442169189453,-19.5099277496338,9.92890167236328,15.9959239959717,20.0,15.9827899932861,0.0,121.005378723145,2.62247085571289,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.87375020980835,445.721221923828,17.0,11.8500003814697,0.0,79.3284,625.717529296875,0.0,1.0,0.0,1.30713403224945,2.0,0.0,0.402750372886658,29.392972946167,0.0,0.0,0.0,0.0196418557316065,0.248343825340271,0.0,0.0,86.6268005371094,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,25.823616027832,0.0,0.0,8.03574275970459,1.28900003433228,-16.5987529754639,0.0,-2.63423776626587,0.0,4.32192802429199,1.0,0.0,13.0,0.0,0.0,0.0,7.72361469268799,3.0,0.75,10.0,4.60906076431274,48.0,7.70789432525635,0.0,0.0,2.38110160827637,0.0,4.39026069641113,0.106902748346329,0.0,0.0,0.0,0.0,5.4989185333252,3.0,3.34344482421875,0.0,0.0,0.0,0.0,0.49818617105484,2.35571956634521,0.849679350852966,0.0,1.30466866493225,1.12373566627502,0.470836490392685,122.105997085571,26.0200004577637,0.69780433177948,-0.302037864923477,1.08678770065308,0.0,0.0,0.111111111938953,0.0,3.0,0.0,0.0,0.0,0.0,0.0,16.4050045013428,0.0,202.109680175781,0.0,439.010009765625,0.0,224.823211669922,0.0,0.0,19.0322532653809,0.0,0.21108216047287,0.0,6.0,76.0,0.020833333954215,-0.13567815721035,0.0,0.0745281279087067,-0.0215322505682707,0.0,4.0,0.0,13.5516910552979,0.0,0.0,0.0,0.0,0.0,0.279978841543198,0.0,0.0,333.365173339844,0.0,1.54589998722076,0.0,2.194,0.0,110.0,0.0,3.0,96.5155563354492,0.0,62.0377006530762,0.0,8.10000038146973,5.0,4.02267694473267,0.0,2.93877553939819,0.952529728412628,2.0,0.0,1.0,8.1,1.75,0.0,1.0,2.93877551020408,0.0,0.272165536880493,0.0,6.73205089569092,1.75,0.0,3.53277564048767,0.0,25.6083087921143,0.0,0.0,0.0469022393226624,1.0,3.44337558746338,0.0,10.3599882125854,0.490345537662506,0.0,0.0,2.8123927116394,0.442260563373566,10.1661853790283,3.55389213562012,0.0,1.73803389072418,0.0,14.3323707580566,2.00613451004028,0.0,0.0,1.19118571281433,0.0,13.664740562439,577.388061523438,10.0,2.69851565361023,0.484116762876511,7.16618537902832,3.27736973762512,0.0,635.339721679688,0.0,0.0,0.212383285164833,0.0264298282563686,0.262891709804535,836.310852050781,23.0,0.0,0.0,0.0240562614053488,0.148482203483582,706.945068359375,0.193095520138741,2.33999991416931,0.0,0.0,16.8347759246826,323.829498291016,1.0,0.0,0.0,0.953097760677338,6.0,0.0,0.0,0.0178787317126989,0.78891783952713,26.02,0.0555555559694767,0.0,-0.00826219841837883,0.0,10.0,0.0,0.0,0.0,0.507095992565155,0.00457697361707687,0.0,0.222222223877907,0.400000005960464,-0.00885003712028265,2.38980674743652,0.0328813493251801,0.00672930618748069,0.0,0.0,4.2694673538208,0.0,0.0,48.0,73.8302383422852,0.0,0.0,0.0,0.666666686534882,-47.456169128418,0.0,0.0,0.0,0.0,0.0,0.5,-7.53133916854858,8.74811363220215,14.0030784606934,10.0,5.11154460906982,0.0,28.0930595397949,2.86201763153076,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,6.11449337005615,275.939910888672,7.0,11.8500003814697,0.0,45.0654,177.367050170898,0.0,1.0,0.0,1.26851058006287,0.0,0.0,0.527510583400726,11.5009145736694,0.0,0.0,0.0,0.0833333358168602,0.469850182533264,0.0,0.0,47.3516006469727,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.0,246.279190063477,0.0,0.0,18.1383056640625,0.386000007390976,-597.408630371094,4.0,-43.6799430847168,0.0,5.80735492706299,0.0,0.0,42.0,0.0,0.0,0.0,20.1480541229248,1.0,0.0,28.0,13.3481740951538,144.0,2.53132963180542,0.0,0.0,0.0,6.0,12.5559740066528,0.294418752193451,1.40566754341125,1.0,0.0,0.0,0.0,0.0,9.69756984710693,0.0,0.0,0.0,0.0,0.59675395488739,7.64509916305542,1.46677803993225,0.0,5.90492820739746,1.64263105392456,0.651632845401764,384.287993431091,,3.71394181251526,-0.327805608510971,1.66931140422821,0.0,0.0,2.47297692298889,0.0,14.0,0.0,0.0,1.0,0.0,0.0,245.960983276367,0.0,-10.4029588699341,1.0,1180.09997558594,0.0,1689.87255859375,0.0,0.0,96.0435333251953,0.0,0.507466495037079,0.0,12.0,742.0,0.0766792371869087,-1.23098039627075,1.0,0.0830052196979523,-0.0900039821863174,0.0,3.0,0.0,26.3368988037109,0.0,1.48550200462341,0.0,0.0,0.0,0.426359057426453,0.0,0.0,450.681854248047,0.0,-1.24890005588531,0.0,1.5463,3.0,2428.0,0.0,0.0,239.032043457031,0.0,579.828918457031,0.0,22.6800003051758,16.0,23.2280941009521,0.0,10.3469390869141,2.51230525970459,8.0,0.0,8.0,22.68,6.49750089645386,0.20412415266037,9.0,10.3469387755102,0.0,0.580769538879395,0.0,14.6925964355469,6.49750096116878,0.102062076330185,4.64250040054321,0.0,52.3251037597656,0.0,0.0,0.353066116571426,2.0,8.73405265808105,4.0,39.4400520324707,0.548338115215302,0.0,3.0,6.49956655502319,0.303985953330994,41.0832366943359,5.51379013061523,0.2,4.34638118743896,0.0,53.6796188354492,4.73117160797119,0.0,0.0,2.77875185012817,0.0,55.6004219055176,1955.6884765625,30.0,6.77989387512207,1.82762670516968,50.1462745666504,8.36542320251465,0.0,2250.42944335938,0.0,6.0,1.28869903087616,0.0710484832525253,0.970848202705383,3080.43408203125,42.0,0.0,0.0,0.53082811832428,0.218724176287651,2992.37060546875,0.121322743594646,2.33999991416931,0.0,0.0,84.2173767089844,2529.98168945312,9.0,0.0,0.0,0.646933853626251,12.0,0.0,0.0,0.638088941574097,0.492533504962921,149.03,0.253436774015427,0.0,-0.274603754281998,0.0,30.0,0.0,3.0,0.0,1.1947568655014,0.112113937735558,0.0,0.32819864153862,0.5,-0.258172333240509,1.55975115299225,0.0478622615337372,0.0262050144374371,0.0,2.0,11.3358163833618,0.0,0.0,144.0,353.522888183594,0.0,4.0,0.0,1.0,-857.553649902344,0.0,0.0,2.0,0.0,0.0,10.931378364563,-62.700626373291,11.6217594146729,31.9720726013184,30.0,16.0254917144775,0.0,182.90364074707,0.614285290241241,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,1.0,4.3900671005249,343.119934082031,28.0,11.9883060455322,0.0,100.5129,832.31884765625,0.0,3.0,1.0,1.57145118713379,0.0,0.0,0.865191280841827,33.342903137207,0.0,0.0,0.0361295826733112,0.113272249698639,0.135082826018333,0.0,0.0,108.446899414062,0.0120431939139962,0.0,0.0,15.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,37.1299362182617,0.0,0.0,5.0030083656311,-0.00899999961256981,-23.6533336639404,5.0,-7.2418270111084,0.0,3.32192802429199,1.0,0.0,2.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,5.0,2.41421365737915,14.0,17.614429473877,0.0,0.0,1.41421353816986,2.0,1.35355341434479,0.00988201703876257,0.0,0.0,0.0,0.0,0.0,1.0,0.70710676908493,0.0,0.0,0.0,0.0,0.533013105392456,0.353553384542465,0.0,0.0,0.0,0.0,0.903991639614105,64.0469989776611,38.0499992370605,0.0,-0.375580102205276,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,64.1179428100586,0.0,180.737945556641,0.0,176.020004272461,0.0,240.463653564453,0.0,0.0,38.1721687316895,0.0,0.260592311620712,0.0,0.0,24.0,0.0,-0.166008293628693,0.0,0.0,-0.0508259572088718,0.0,0.0,0.0,9.61207008361816,0.0,0.0,0.0,0.0,0.0,0.358882278203964,0.0,0.0,313.351043701172,0.0,-1.24100005626678,0.0,-0.1403,0.0,20.0,0.0,2.0,105.352912902832,0.0,67.1142425537109,1.0,5.0,4.0,7.16698360443115,0.0,4.0,0.0,0.0,0.0,2.0,5.0,4.0,0.0,2.0,4.0,0.0,0.0,0.0,3.49156379699707,4.0,0.0,0.0,0.0,14.1479301452637,0.0,0.0,0.169862806797028,2.0,1.84933531284332,0.0,5.71997594833374,0.544398069381714,1.0,1.0,0.95412415266037,0.140045076608658,4.52617311477661,0.700646758079529,0.5,0.394337564706802,0.0,3.33237051963806,0.0,0.0,0.0,0.144337564706802,0.0,2.33237051963806,147.751235961914,4.0,0.0,0.0,1.16618525981903,0.0,0.0,124.469047546387,0.0,2.0,0.343146830797195,0.068588100373745,0.0,90.4563446044922,15.0,0.0,0.0,0.0,0.343525111675262,53.7026214599609,0.2207190990448,1.57000005245209,0.0,0.0,4.37302780151367,21.8394508361816,2.0,0.0,0.0,0.830137193202972,0.0,0.0,0.0,0.0258238483220339,0.739407658576965,38.05,0.0,0.0,-0.00787768792361021,0.0,4.0,0.0,0.0,0.0,0.471033841371536,-0.00440430734306574,0.0,0.0,0.5,-0.000597664329688996,1.54008102416992,0.0503006763756275,-3.22642299579456e-05,0.0,0.0,3.95921492576599,0.0,0.0,14.0,98.3655242919922,0.0,0.0,0.0,1.0,-62.6629829406738,0.0,0.0,1.0,0.0,0.0,1.0,-19.1852226257324,6.13325881958008,14.1130771636963,4.0,0.0,0.0,10.3279294967651,5.05365514755249,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.43042087554932,279.103485107422,2.0,11.9989995956421,0.0,22.4811,177.800674438477,0.0,2.0,0.0,1.43629348278046,3.0,0.0,0.0,18.986946105957,0.0,0.0,0.0,0.0,0.425365328788757,0.0,0.0,22.1065998077393,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.0,693.6357421875,0.0,0.0,78.2580261230469,1.7610000371933,-2990.27075195312,3.0,-104.868202209473,0.0,6.70043992996216,3.0,0.0,90.0,0.0,0.0,0.0,37.2081680297852,4.0,0.0,52.0,24.6847095489502,282.0,1.43583297729492,0.0,0.0,0.0,9.0,24.2530994415283,0.298490583896637,2.27475023269653,2.0,0.0,0.0,0.0,0.0,19.0266170501709,0.0,0.0,0.0,0.0,0.547856092453003,15.8087511062622,3.23224592208862,0.0,13.1508207321167,4.06293201446533,0.945736169815063,710.563988685608,294.459991455078,9.19588184356689,-0.303004264831543,4.86144018173218,0.0,0.0,7.29618787765503,0.0,30.0,0.0,0.0,0.0,0.0,0.0,211.869384765625,0.0,19.4111976623535,2.0,4404.18017578125,0.0,5119.62841796875,0.0,0.0,149.014083862305,0.0,0.491827338933945,0.0,30.0,2337.0,0.147771224379539,-2.12027263641357,5.0,0.211281001567841,-0.0743575394153595,0.0,13.0,0.0,44.7465896606445,0.0,4.25197792053223,0.0,0.0,0.0,0.222470730543137,0.0,0.0,975.701110839844,0.0,-1.88810002803802,0.0,8.5472,0.0,12962.0,0.0,0.0,716.687927246094,0.275444269180298,3089.64892578125,1.95848047733307,41.6288070678711,27.0,72.0965347290039,0.0,18.0697269439697,5.53934621810913,17.0,0.0,14.0,41.6288088642659,10.5024003982544,0.577350258827209,16.0,18.0697278911565,0.0,1.34550678730011,0.0,27.5303115844727,10.5024005486968,0.235702261328697,18.88157081604,0.0,99.1574096679688,0.0,0.0,0.178405731916428,4.0,16.5666046142578,3.0,72.9166793823242,0.390039324760437,0.0,3.0,12.7015790939331,0.0804443135857582,78.585693359375,6.29541301727295,0.157894736842105,8.55436515808105,0.0,101.971138000488,9.75463104248047,0.0,0.0,5.8026647567749,0.0,112.312637329102,4169.2626953125,57.0,15.1041641235352,3.99051833152771,117.219635009766,22.2847156524658,2.0,4957.83544921875,0.0,9.0,0.273743450641632,0.00349796004593372,2.29762935638428,7233.2666015625,79.0,0.0,0.0,1.47760057449341,0.437043309211731,7801.00830078125,0.0689190328121185,3.22000002861023,0.0,0.0,472.658721923828,7354.96240234375,16.0,0.0,0.0,0.821594297885895,30.0,0.0,0.0,0.799734055995941,0.508172631263733,300.12,0.427491962909698,0.0,-0.212200790643692,0.0,57.0,0.0,1.0,0.0,2.19073748588562,-0.092287115752697,0.0,0.787201344966888,0.481481492519379,-0.193650022149086,3.56492161750793,0.0511205568909645,-0.0661605224013329,0.0,4.0,71.6888656616211,0.0,0.0,282.0,584.079650878906,0.0,5.0,0.0,0.928571403026581,-2517.97314453125,0.0,0.0,1.0,0.0,0.0,19.4880809783936,-88.304817199707,12.9514112472534,31.9730758666992,57.0,39.8838005065918,0.0,674.460144042969,0.0831419602036476,0.0,1.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,5.68001699447632,603.490844726562,52.0,11.8500003814697,0.0,193.9072,2601.65502929688,0.0,6.0,2.0,1.1603661775589,0.0,0.0,1.86473214626312,60.7092628479004,0.0,0.0,0.0646305605769157,0.31756791472435,0.0701452046632767,0.0,0.0,203.248397827148,0.0186572354286909,0.0,0.0,26.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,0.0,107.606491088867,1.0,0.0,13.5519876480103,2.48000001907349,-147.762939453125,2.0,-17.2955875396729,0.0,5.45943164825439,0.0,0.0,46.0,0.0,0.0,0.0,15.5351696014404,2.0,0.25,22.0,10.4831123352051,130.0,3.46174025535583,0.0,4.0,4.58493947982788,0.0,10.2627420425415,0.13733471930027,0.0,0.0,0.0,0.0,2.30957436561584,1.0,9.77254295349121,0.0,0.0,0.0,2.14913988113403,0.482241421937943,8.03020572662354,4.51252222061157,0.0,6.55419063568115,7.44281673431396,0.917938351631165,272.217992782593,37.2999992370605,5.0547513961792,-0.376850932836533,9.95773696899414,0.0,1.0,3.95161271095276,2.0,1.0,9.0,1.0,0.0,0.0,9.0,80.0546646118164,0.0,314.839141845703,0.0,2139.02001953125,0.0,888.874084472656,0.0,0.0721687823534012,49.9874496459961,0.0,0.25681009888649,0.0,0.0,399.0,0.367199093103409,-0.352646142244339,0.0,0.756417214870453,-0.041277077049017,0.0,0.0,3.0,29.3813819885254,0.0,0.100000001490116,0.0,0.0,0.0,0.472111850976944,0.0,0.0,567.256652832031,0.0,1.00919997692108,1.0,3.6366,0.0,941.0,0.0,1.0,311.405426025391,0.0,427.615295410156,0.0,15.5232000350952,11.0,15.0618543624878,0.0,5.25,2.3372950553894,0.0,0.0,2.0,15.5232,2.11111116409302,0.227062076330185,2.0,5.25,0.0,1.22124040126801,0.0,13.5288238525391,2.11111111111111,0.448623448610306,6.63197565078735,0.0,54.1406173706055,0.0,3.32753610610962,0.12367258220911,1.0,8.91004180908203,3.0,23.5489387512207,0.571414351463318,7.0,1.0,8.25918865203857,0.18258236348629,25.6641845703125,2.47435402870178,0.0,7.59232664108276,0.0,41.6604614257812,6.61532211303711,0.0,0.0,6.30407047271729,0.0,48.3246421813965,1927.81665039062,25.0,10.8521718978882,4.97722721099854,37.328369140625,14.6849966049194,0.0,2411.47387695312,0.0,0.0,1.25207507610321,0.0923905074596405,3.62437033653259,3814.57275390625,48.0,0.0,0.0,2.74265050888062,0.293770343065262,4048.82446289062,0.154402643442154,3.44000005722046,0.0,0.0,39.7123260498047,3086.38525390625,2.0,0.0,1.0,0.876327395439148,0.0,0.0721687823534012,0.0,0.214740142226219,0.743189930915833,37.3,0.459775775671005,0.0,-0.0558813326060772,0.0,25.0,0.0,0.0,0.0,1.02053248882294,-0.0598264448344707,0.0,1.06862235069275,0.454545468091965,0.00350976292975247,1.01848459243774,0.0359461233019829,0.0169827360659838,0.0,0.0,9.82555866241455,0.0,0.0,130.0,166.236068725586,0.0,1.0,0.0,0.833333313465118,-228.271835327148,0.0,0.0,0.0,0.0,0.0,12.3649597167969,-26.7191181182861,12.049786567688,15.995924949646,25.0,21.3989067077637,0.0,83.7046508789062,2.99898719787598,0.0,1.0,0.0,6.78693008422852,0.0,0.0,0.0,0.0,0.0,4.69311857223511,481.075225830078,2.0,11.8900003433228,1.0,85.9458,660.602233886719,0.0,1.0,1.0,1.52576756477356,2.0,0.0,1.63061356544495,23.26833152771,0.0,0.0,0.141590550541878,0.750908970832825,0.274389863014221,0.0,1.0,85.42919921875,0.199757739901543,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,137.0205078125,0.0,0.0,16.2142658233643,1.83599996566772,-208.556198120117,0.0,-21.2561054229736,0.0,5.45943164825439,2.0,0.0,33.0,0.0,0.0,0.0,15.5267333984375,4.0,0.0,22.0,10.6310300827026,114.0,4.30144262313843,0.0,0.0,0.0,2.0,9.63720607757568,0.102252848446369,0.0,0.0,0.0,0.0,0.0,0.0,7.81453371047974,0.0,0.0,0.0,0.0,0.468179106712341,6.16699028015137,1.07362878322601,0.0,5.49236536026001,1.43117260932922,0.840456485748291,270.22999382019,75.8899993896484,3.44690561294556,-0.303442746400833,1.76343166828156,0.0,0.0,2.60947561264038,0.0,15.0,0.0,0.0,0.0,0.0,0.0,95.9854736328125,0.0,166.020874023438,0.0,1219.03002929688,0.0,933.0966796875,0.0,0.0,69.0615081787109,0.0,0.364592224359512,0.0,12.0,360.0,0.0833333358168602,-0.554938614368439,0.0,0.087630569934845,-0.0565594993531704,0.0,4.0,0.0,17.264518737793,0.0,0.0,0.0,0.0,0.0,0.354671537876129,0.0,0.0,517.054931640625,0.0,0.715399980545044,0.0,3.7987,0.0,1026.0,0.0,0.0,238.798004150391,0.300000011920929,363.4697265625,0.0,16.84375,10.0,21.0813884735107,0.0,7.71349859237671,1.47713649272919,8.0,0.0,3.0,16.84375,4.30839014053345,0.0,3.0,7.71349862258953,0.0,0.16666667163372,0.0,12.0829038619995,4.30839002267574,0.0,6.25644588470459,0.0,48.0754814147949,0.0,0.0,0.156572833657265,3.0,7.04145193099976,3.0,23.079963684082,0.400884121656418,0.0,1.0,5.19636726379395,0.435199052095413,24.498556137085,7.05643320083618,0.0833333333333333,3.57229280471802,0.0,33.9971122741699,2.98060655593872,0.0,0.0,2.43646693229675,0.0,33.9971122741699,1723.1337890625,24.0,4.43136072158813,1.76880323886871,30.498556137085,6.58400583267212,0.0,2014.00524902344,0.0,2.0,1.23724496364594,0.0763059481978416,0.912832200527191,2779.34350585938,39.0,0.0,0.0,0.575890302658081,0.116371244192123,2867.443359375,0.122992366552353,3.22000002861023,0.0,0.0,74.4213409423828,2584.720703125,3.0,0.0,0.0,0.843427181243896,12.0,0.0,0.0,0.0644989758729935,0.635407745838165,75.89,0.25,0.0,-0.0209264773875475,0.0,24.0,0.0,4.0,0.0,0.967141628265381,-0.0105001097545028,0.0,0.394337564706802,0.5,-0.000790099904406816,0.511797189712524,0.0560946017503738,6.42779696136131e-06,0.0,0.0,7.92058801651001,0.0,0.0,114.0,223.509750366211,0.0,0.0,0.0,1.0,-340.199798583984,0.0,0.0,0.0,0.0,0.0,17.5260677337646,-34.6732559204102,12.5848503112793,14.0051031112671,24.0,27.5189113616943,1.0,159.786590576172,4.93016767501831,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.68897008895874,389.530609130859,22.0,11.8500003814697,0.0,93.7375,592.896850585938,0.0,3.0,0.0,1.22373473644257,0.0,0.0,0.58828341960907,34.388256072998,0.0,0.0,0.0,0.0625,0.198703557252884,0.0,0.0,101.539497375488,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,114.71044921875,0.0,0.0,5.2153172492981,3.83400011062622,-113.834861755371,0.0,-18.9724769592285,0.0,4.58496236801147,0.0,0.0,21.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,12.0,5.46410179138184,60.0,8.7852897644043,0.0,0.0,0.0,0.0,5.154700756073,0.146525427699089,0.0,0.0,0.0,0.0,0.0,0.0,4.97606754302979,0.0,0.0,0.0,0.0,0.410210639238358,2.87293410301208,4.48108768463135,0.0,1.65868926048279,6.42127370834351,0.532800793647766,284.783992767334,0.0,0.829344630241394,-0.204267740249634,9.34938430786133,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,6.0,6.0,0.0,0.0,-237.937942504883,0.0,192.059997558594,0.0,371.704650878906,0.0,0.0,54.6116714477539,0.0,0.817620098590851,0.0,0.0,102.0,0.0370370373129845,-0.811379194259644,0.0,0.251976311206818,-0.135229870676994,0.0,0.0,6.0,9.07924175262451,0.0,0.0,0.0,0.0,0.0,0.348887145519257,0.0,0.0,374.563720703125,0.0,4.16340017318726,0.0,3.6444,0.0,174.0,0.0,0.0,25.5875282287598,0.0,25.3922176361084,0.0,10.0833330154419,5.0,1.48307371139526,0.0,3.3950617313385,1.15470051765442,0.0,0.0,0.0,10.0833333333333,1.5625,0.0,0.0,3.39506172839506,0.0,0.666666686534882,0.0,10.2674617767334,1.5625,0.0,9.12546539306641,0.0,27.6407585144043,0.0,0.0,0.0,0.0,5.92792224884033,0.0,58.2765197753906,0.464689671993256,0.0,0.0,5.69027423858643,0.396150320768356,23.7104244232178,2.06604957580566,0.0,5.8567099571228,0.0,41.4208488464355,3.64273452758789,0.0,0.0,3.38137316703796,0.0,90.6973724365234,1161.49096679688,12.0,4.97606754302979,1.95223665237427,69.986946105957,7.01965713500977,0.0,1349.00231933594,0.0,0.0,0.903157353401184,0.173174008727074,0.998824298381805,1878.3134765625,18.0,0.0,0.0,0.28571429848671,0.0730067640542984,1810.26770019531,0.108260042965412,1.46000003814697,0.0,0.0,8.53513336181641,871.111022949219,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.298728197813034,0.182379886507988,0.0,0.0370370373129845,0.0,3.46944695195361e-18,0.0,12.0,0.0,0.0,0.0,0.180987775325775,-0.149364098906517,0.0,0.222222223877907,0.200000002980232,-0.0746820494532585,17.3339004516602,0.0105708846822381,-3.46944695195361e-18,0.0,0.0,2.24611020088196,0.0,0.0,60.0,306.250823974609,0.0,0.0,0.0,0.25,-303.913208007812,0.0,0.0,0.0,6.0,0.0,0.0,-50.6522026062012,11.6940746307373,34.9739570617676,12.0,0.0,0.0,17.9416198730469,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.54407739639282,68.3128814697266,0.0,11.9985628128052,0.0,57.846,67.7914505004883,0.0,0.0,0.0,1.22378742694855,0.0,0.0,1.30930733680725,3.95946979522705,0.0,0.0,0.0,0.857142865657806,0.16666667163372,0.0,0.0,54.0810012817383,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,23.6588001251221,0.0,,4.05732154846191,2.08200001716614,-8.76674270629883,0.0,-1.46112382411957,0.0,3.58496260643005,0.0,,3.0,0.0,,0.0,4.24264049530029,0.0,0.0,6.0,3.0,24.0,2.26430296897888,,0.0,0.0,0.0,2.12132024765015,0.0882962495088577,0.0,0.0,0.0,,0.0,0.0,1.5,,0.0,0.0,0.0,0.523455679416656,1.06066012382507,0.0,,0.75,0.0,0.282414197921753,72.0659980773926,0.0,0.0,-0.211758151650429,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,,0.0,0.0,0.0,76.4024887084961,,114.0,0.0,95.9930114746094,,0.0,15.9988355636597,,0.352536886930466,,6.0,36.0,0.0370370373129845,-0.130632162094116,,0.0,-0.021772027015686,,0.0,0.0,6.559241771698,,0.0,,0.0,,0.58770215511322,0.0,,259.056243896484,0.0,1.40339994430542,0.0,1.6866,0.0,27.0,,0.0,43.451343536377,0.0,16.1008472442627,0.0,4.16666650772095,3.0,2.68347454071045,0.0,2.22222232818604,0.0,6.0,,0.0,4.16666666666667,1.33333337306976,0.0,0.0,2.22222222222222,,0.0,,3.46410155296326,1.33333333333333,0.0,0.0,,14.5607576370239,,0.0,0.0,0.0,2.0,0.0,6.0,0.523446261882782,0.0,0.0,1.15470051765442,0.499992787837982,6.0,2.02863144874573,0.0,0.666666686534882,0.0,6.0,0.0,0.0,,0.38490018248558,0.0,3.0,233.878387451172,6.0,0.0,0.222222223877907,0.0,0.0,0.0,233.878387451172,,0.0,6.82398582085852e-10,1.68189420723941e-10,0.0,233.878387451172,12.0,,,0.0,0.125005409121513,116.939193725586,0.16666667163372,2.11999988555908,,0.0,4.11546468734741,0.0,0.0,0.0,0.0,1.0,6.0,0.0,,0.0,0.647463142871857,0.0,0.125,0.0,0.0,,6.0,0.0,0.0,,0.239916756749153,0.0,,0.0,0.0,0.0,1.96953153610229,0.0399861261248589,0.0,,0.0,2.02869009971619,,,24.0,91.3268814086914,,,,0.0,-33.8410758972168,,,,0.0,0.0,9.12546539306641,-5.64017963409424,6.39342927932739,12.1500539779663,6.0,0.0,,8.17278575897217,5.40515375137329,0.0,1.0,0.0,0.0,,0.0,,6.0,,6.09337520599365,167.729370117188,6.0,11.8500003814697,0.0,26.442,62.1519355773926,,0.0,,1.63460409641266,0.0,,0.0,10.3586559295654,,,0.0,0.0,0.16666667163372,,0.0,30.9557991027832,0.0,,,2.0,,,0.0,
-InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,0.0,119.979263305664,0.0,0.0,10.816180229187,4.47599983215332,-120.786827087402,3.0,-14.1611433029175,0.0,5.39231729507446,0.0,0.0,39.0,0.0,0.0,0.0,16.6961517333984,3.0,2.69217324256897,21.0,9.40747737884521,108.0,5.48348951339722,0.0,0.0,0.0,4.0,10.0741443634033,0.171808674931526,0.0,0.0,0.0,0.0,10.4086446762085,5.0,6.56723546981812,0.0,0.0,0.0,2.87174582481384,0.567709624767303,6.31524085998535,2.22545623779297,0.0,4.6909294128418,3.36472344398499,0.739954590797424,282.146993637085,102.419998168945,2.74658060073853,-0.154177993535995,4.67701101303101,0.0,0.0,1.30857837200165,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.6815719604492,0.0,876.090026855469,0.0,515.630493164062,0.0,0.0,36.7857284545898,0.0,0.457357466220856,0.0,6.0,227.0,0.015625,-0.46043586730957,0.0,0.0600256361067295,-0.0539818666875362,0.0,6.0,0.0,20.1661052703857,0.0,3.1143274307251,0.0,0.0,3.0,0.411715090274811,0.0,0.0,512.183044433594,0.0,2.70040011405945,0.0,4.8951,0.0,774.0,0.0,5.0,142.35221862793,0.0,143.31037902832,0.0,19.0476188659668,7.0,4.67988252639771,0.0,6.62993574142456,3.18048405647278,0.0,0.0,6.0,19.047619047619,3.67346930503845,0.288675129413605,0.0,6.62993572084481,0.0,0.942758619785309,0.0,12.291130065918,3.6734693877551,0.0962250456213951,9.12546539306641,0.0,39.2338943481445,0.0,2.62074136734009,0.0,0.0,6.01626539230347,0.0,26.7267780303955,0.514475226402283,0.0,0.0,5.69214963912964,0.356153905391693,24.8193511962891,3.85222506523132,0.19047619047619,3.19214963912964,0.0,38.3130722045898,5.16160917282104,0.0,0.0,2.43341207504272,0.0,44.9793281555176,1226.24194335938,21.0,9.61419677734375,1.56937325000763,58.5458374023438,15.6609668731689,0.0,1476.658203125,0.0,4.0,0.940787076950073,0.0869796052575111,0.61147803068161,2230.90649414062,36.0,0.0,0.0,0.308880150318146,0.167649865150452,2508.83959960938,0.136591956019402,1.78999996185303,0.0,0.0,32.4932403564453,2415.4072265625,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.168144136667252,0.542642533779144,137.46,0.0370370373129845,0.0,0.00171384727582335,0.0,21.0,0.0,0.0,0.0,0.546294987201691,0.0355513580143452,0.0,0.156742617487907,0.428571432828903,0.0405692979693413,7.29216003417969,0.017839577049017,-0.225870013237,0.0,0.0,6.02316808700562,0.0,0.0,108.0,234.250747680664,0.0,6.0,0.0,0.75,-235.827453613281,0.0,0.0,0.0,0.0,0.0,0.0,-27.6485977172852,11.2567577362061,15.9999418258667,21.0,0.0,0.0,65.1381301879883,0.360833168029785,3.0,1.0,0.75,0.0,0.0,0.0,0.0,6.0,0.0,4.04108572006226,277.932312011719,15.0,11.8900003433228,0.0,81.082,279.803039550781,0.0,0.0,0.0,1.4938999414444,0.0,0.0,1.84200847148895,9.13712882995605,0.0,0.0,0.25,0.355205088853836,0.125847011804581,0.0,1.0,38.7883987426758,0.0625,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,22.0573425292969,0.0,0.0,7.18983268737793,1.12899994850159,-16.4024429321289,7.0,-5.24897480010986,0.0,3.80735492706299,1.0,0.0,4.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,7.0,3.41421365737915,22.0,12.0739212036133,0.0,0.0,1.80720400810242,4.0,2.06066012382507,0.0101735107600689,0.0,0.0,0.0,0.0,0.0,1.0,1.20710682868958,0.0,0.0,0.0,0.0,0.557514369487762,0.676776707172394,0.0,0.0,0.353553384542465,0.0,0.746301293373108,88.068998336792,38.0499992370605,0.176776692271233,-0.375575453042984,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,49.6862525939941,0.0,264.395751953125,0.0,358.019989013672,0.0,282.855895996094,0.0,0.0,32.7088317871094,0.0,0.152452126145363,0.0,0.0,54.0,0.0,-0.113367579877377,0.0,0.0,-0.0362789556384087,0.0,0.0,0.0,13.9848976135254,0.0,0.0,0.0,0.0,0.0,0.431889712810516,0.0,0.0,330.686889648438,0.0,-1.81700003147125,0.0,0.6399,0.0,56.0,0.0,2.0,122.62638092041,0.0,91.1883392333984,1.0,7.0,6.0,7.19258689880371,0.0,6.0,0.0,0.0,0.0,2.0,7.0,6.0,0.0,2.0,6.0,0.0,0.0,0.0,4.90577745437622,6.0,0.0,0.0,0.0,20.3351020812988,0.0,0.0,0.130625024437904,2.0,2.84933519363403,0.0,7.71997594833374,0.45148491859436,3.0,1.0,1.6612309217453,0.130870893597603,6.52617311477661,0.940939843654633,0.666666666666667,0.924667656421661,0.0,5.33237028121948,0.0,0.0,0.0,0.477062076330185,0.0,4.33237028121948,256.790191650391,6.0,0.0,0.197168782353401,3.33237051963806,0.0,0.0,231.511245727539,0.0,4.0,0.668951213359833,0.0930412784218788,0.0721687823534012,192.682723999023,21.0,0.0,0.0,0.0,0.332065880298615,147.21760559082,0.189083307981491,1.78999996185303,0.0,0.0,9.61254119873047,100.870391845703,2.0,0.0,0.0,0.869374990463257,0.0,0.0,0.0,0.0258236769586802,0.847547888755798,38.05,0.0,0.0,-0.00787866022437811,0.0,6.0,0.0,0.0,0.0,0.630259811878204,-0.0044085425324738,0.0,0.0,0.5,-0.000586994865443558,3.30148911476135,0.0497124791145325,-3.65888299711514e-05,0.0,0.0,5.57994174957275,0.0,0.0,22.0,57.988697052002,0.0,0.0,0.0,1.0,-43.1219825744629,0.0,0.0,1.0,0.0,0.0,3.96540641784668,-13.7995405197144,6.8876428604126,14.1130790710449,6.0,0.0,0.0,20.3146286010742,2.67706251144409,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.54934692382812,322.384460449219,2.0,11.9989995956421,0.0,31.7151,239.733901977539,0.0,2.0,0.0,1.44088900089264,5.0,0.0,0.0,18.9092922210693,0.0,0.0,0.0,0.0,0.364396899938583,0.0,0.0,27.9298000335693,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,40.839672088623,0.0,0.0,2.6099739074707,2.41599988937378,-11.5837621688843,4.0,-5.79188108444214,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,40.5910453796387,0.0,0.0,0.0,1.0,1.0,0.0982715487480164,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.407041698694229,0.0,0.0,0.0,0.0,0.0,0.653962552547455,183.829998016357,0.0,0.0,-0.192232117056847,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,-73.1970825195312,0.0,37.0200004577637,0.0,71.3443145751953,0.0,0.0,27.2199611663818,0.0,0.645502924919128,0.0,0.0,14.0,0.0,-0.183090403676033,0.0,0.0,-0.0915452018380165,0.0,0.0,0.0,6.95282793045044,0.0,0.0,0.0,0.0,0.0,0.500000059604645,0.0,0.0,251.531295776367,0.0,1.80079996585846,0.0,1.7762,0.0,10.0,0.0,2.0,22.428316116333,0.0,6.36156606674194,0.0,4.0,3.0,1.05479085445404,0.0,3.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,5.34213542938232,4.0,0.0,0.0,0.0,12.2871723175049,0.0,0.0,0.0,0.0,3.27746033668518,0.0,90.5161819458008,0.799133241176605,0.0,0.0,1.96396100521088,0.302652031183243,14.3053512573242,0.789913892745972,0.333333333333333,1.92857146263123,0.0,13.3053512573242,0.0,0.0,0.0,0.0,0.0,44.2580909729004,231.67333984375,3.0,0.0,0.0,0.0,0.0,0.0,184.801040649414,2.0,1.0,0.400547921657562,0.153468176722527,0.0,111.886520385742,8.0,0.0,0.0,0.0,0.157909855246544,42.9221534729004,0.168603703379631,1.46000003814697,0.0,0.0,2.00627326965332,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0663592517375946,0.354497075080872,0.0,0.0,0.0,-0.0165898129343987,0.0,3.0,0.0,0.0,0.0,0.100549526512623,-0.0331796258687973,0.0,0.0,0.333333343267441,0.0165898129343987,3.24288058280945,0.0166717935353518,0.0,0.0,0.0,1.41951215267181,0.0,0.0,10.0,162.364181518555,0.0,0.0,0.0,0.5,-46.0529670715332,0.0,0.0,0.0,2.0,0.0,1.0,-23.0264835357666,8.54524803161621,78.91943359375,3.0,0.0,0.0,5.06537866592407,0.281025022268295,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.54528713226318,89.167106628418,0.0,11.9989070892334,0.0,27.588,25.2913513183594,0.0,0.0,0.0,1.70617508888245,2.0,0.0,0.0,4.19347763061523,0.0,0.0,0.0,0.0,0.5,0.0,0.0,26.6226005554199,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,43.153881072998,0.0,0.0,3.75107359886169,1.71300005912781,-12.2001705169678,5.0,-4.17226314544678,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,1.0,0.5,5.0,2.27005553245544,16.0,34.1819496154785,0.0,0.0,1.0,0.0,1.80209517478943,0.0883190557360649,0.0,0.0,0.0,0.0,2.0,2.0,0.816496610641479,0.0,0.0,0.0,0.0,0.548615276813507,0.0,0.327326834201813,0.0,0.0,0.0,0.755682706832886,83.496997833252,0.0,0.0,-0.192226141691208,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,94.1394577026367,0.0,101.01000213623,0.0,97.4225158691406,0.0,0.0,19.8722038269043,0.0,0.363407015800476,0.0,0.0,19.0,0.0,-0.102739945054054,0.0,0.0,-0.035135418176651,0.0,0.0,0.0,8.07244873046875,0.0,0.0,0.0,0.0,0.0,0.333332747220993,0.0,0.0,344.598419189453,0.0,1.8507000207901,0.0,2.1489,1.0,18.0,0.0,2.0,75.5941925048828,0.0,21.3714733123779,0.0,5.0,3.0,2.67566657066345,0.0,2.25,0.40824830532074,0.0,0.0,0.0,5.0,4.0,0.0,0.0,2.25,0.0,0.0,0.0,4.21124362945557,4.0,0.0,0.0,0.0,13.8875513076782,0.0,0.0,0.0,0.0,1.94332885742188,1.0,12.7127532958984,0.522753715515137,0.0,0.0,1.40467715263367,0.426768273115158,5.95173740386963,1.6008392572403,0.0,0.654653668403625,0.0,5.95173740386963,0.40824830532074,0.0,0.0,0.0,0.0,5.90347480773926,202.214141845703,4.0,0.0,0.0,0.0,0.0,0.0,177.264175415039,0.0,0.0,0.261908501386642,0.0698222741484642,0.0,156.362060546875,12.0,0.0,0.0,0.0,0.127557083964348,62.833869934082,0.290856301784515,1.78999996185303,0.0,0.0,3.93674826622009,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0280767232179642,0.636592984199524,0.0,0.0,0.0,-0.0164020527154207,0.0,4.0,0.0,1.0,0.0,0.179973229765892,0.00947097409516573,0.0,0.0,0.333333343267441,-0.00710728205740452,3.42509055137634,0.022532295435667,0.0,0.0,0.0,1.88832592964172,0.0,0.0,16.0,125.229476928711,0.0,0.0,0.0,0.5,-35.4040222167969,0.0,0.0,0.0,1.0,0.0,0.0,-12.1076097488403,7.406005859375,34.9693794250488,4.0,1.0,0.0,8.47954654693604,7.47026538848877,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41268491744995,219.368942260742,2.0,11.9985990524292,0.0,25.284,62.0184898376465,0.0,0.0,0.0,1.40470170974731,3.0,0.0,0.288675129413605,7.76459360122681,0.0,0.0,0.0,0.0,0.491586685180664,0.0,0.0,24.7329006195068,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.0,107.482475280762,0.0,0.0,11.9574365615845,0.955999970436096,-135.72639465332,4.0,-16.3169555664062,0.142857149243355,4.80735492706299,0.0,0.0,15.0,0.0,0.0,0.0,10.2257680892944,2.0,0.0,14.0,6.86370325088501,60.0,4.39625644683838,0.0,0.0,0.0,6.0,5.17120838165283,0.184729650616646,0.0,0.0,0.0,0.0,0.0,0.0,3.89817810058594,0.0,0.0,0.0,0.0,0.574350357055664,2.79443311691284,0.368390560150146,0.0,2.31893181800842,0.393802672624588,0.874796390533447,223.013994216919,18.4599990844727,1.35105729103088,-0.355424970388412,0.464634537696838,0.0,0.0,0.819035589694977,0.0,4.0,4.0,0.0,0.0,2.0,0.0,31.8393707275391,0.0,61.1136474609375,0.0,494.040008544922,0.0,625.334533691406,0.0,0.0,54.7569274902344,0.0,0.43829470872879,0.0,6.0,220.0,0.0277777779847383,-0.553468465805054,0.0,0.039283711463213,-0.0665376856923103,0.0,2.0,0.0,17.7904834747314,0.0,0.0,0.0,0.0,0.0,0.44365519285202,0.0,0.0,463.366424560547,0.0,1.80560004711151,0.0,3.1124,0.0,367.0,0.0,2.0,137.746307373047,0.0,173.94287109375,0.0,12.0714282989502,11.0,10.7989931106567,0.0,7.3125,0.40824830532074,4.0,0.0,2.0,12.0714285714286,4.88888883590698,0.0,2.0,7.3125,0.0,0.0,0.0,9.22211170196533,4.88888888888889,0.0,0.333333343267441,0.0,31.5655155181885,0.0,0.0,0.06429523229599,0.0,5.28674221038818,0.0,30.9744453430176,0.473588973283768,0.0,0.0,3.1680736541748,0.114118330180645,19.2318420410156,1.36456274986267,0.428571428571429,2.02333879470825,0.0,22.5281562805176,0.866025388240814,0.0,0.0,1.1988707780838,0.0,20.2318420410156,720.109619140625,14.0,1.14982986450195,0.885651826858521,17.2318420410156,1.43560826778412,0.0,763.223937988281,0.0,6.0,1.09180676937103,0.0913077592849731,0.424509078264236,894.891662597656,26.0,0.0,0.0,0.210511818528175,0.345930427312851,816.881103515625,0.116886273026466,2.11999988555908,0.0,0.0,24.8279724121094,619.214294433594,2.0,0.0,0.0,0.93570476770401,6.0,0.0,0.0,0.456876963376999,0.56170529127121,18.46,0.0833333358168602,0.0,-0.359446406364441,0.0,14.0,0.0,0.0,2.0,0.709308564662933,0.169556260108948,0.0,0.117851130664349,0.454545468091965,-0.0369979292154312,3.26019144058228,0.0440363995730877,0.00108274864032865,0.0,0.0,9.50106716156006,0.0,0.0,60.0,217.046081542969,0.0,0.0,0.0,0.833333313465118,-274.080810546875,0.0,0.0,0.0,2.0,0.0,8.98752880096436,-32.9498481750488,8.55247211456299,34.970157623291,14.0,7.88308000564575,0.0,50.9404678344727,3.38551831245422,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.93975114822388,278.159729003906,6.0,11.9985313415527,0.0,57.46,351.253723144531,0.0,0.0,0.0,1.49159455299377,0.0,0.0,0.235702261328697,21.8070812225342,0.0,0.0,0.0,0.0,0.280671060085297,0.0,0.0,61.850399017334,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0,59.7256622314453,0.0,0.0,9.37021827697754,0.847000002861023,-77.1229629516602,4.0,-12.7996635437012,0.5,4.70043992996216,0.0,0.0,17.0,0.0,0.0,0.0,9.25914859771729,1.0,0.0,13.0,6.30886173248291,66.0,8.20064449310303,0.0,0.0,1.41036784648895,2.0,5.40972709655762,0.207053765654564,0.0,0.0,0.0,0.0,1.09204828739166,0.0,4.77893209457397,0.0,0.0,0.0,0.0,0.560462713241577,3.5890052318573,0.603998422622681,0.0,2.52724933624268,0.697288453578949,0.819725036621094,168.106995582581,38.689998626709,1.75920295715332,-0.38378033041954,0.635595858097076,0.0,0.0,1.22914946079254,0.0,6.0,1.0,0.0,1.0,0.0,1.0,100.60750579834,0.0,128.362335205078,0.0,420.029998779297,0.0,536.797241210938,,0.0294627826660872,55.1115570068359,0.0,0.345609664916992,0.0,6.0,151.0,0.0580769516527653,-0.446281254291534,0.0,0.061677772551775,-0.0740667805075645,0.0,3.0,1.0,14.7640695571899,0.0,0.0,,0.0,0.0,0.406052380800247,0.365148365497589,0.0,315.099670410156,0.0,0.208299994468689,0.0,1.6347,1.0,241.0,0.0,0.0,113.086807250977,0.0,146.02751159668,0.0,9.55102062225342,7.0,10.1106071472168,0.0,4.02216053009033,0.735702276229858,3.0,0.0,3.0,9.55102040816327,1.91999995708466,0.0,3.0,4.02216066481994,,0.201184466481209,0.0,7.06467485427856,1.92,0.0,2.94168281555176,,26.6739292144775,0.0,0.0,0.242015317082405,1.0,4.01208829879761,0.0,15.3234071731567,0.494576841592789,0.0,1.0,2.79323816299438,0.186269327998161,15.6604595184326,1.74538421630859,0.142857142857143,1.96140730381012,0.0,21.7670211791992,1.98881256580353,1.0,0.0,1.23318195343018,0.0,19.3246440887451,673.000671386719,14.0,2.75419497489929,0.724303960800171,13.6604595184326,3.0659646987915,0.0,770.127380371094,0.0,2.0,0.869918465614319,0.0928386524319649,0.392604529857635,1032.09631347656,23.0,0.0,0.0,0.21534937620163,0.290669023990631,884.0751953125,0.163438007235527,2.23000001907349,,0.0,19.1844921112061,593.815002441406,1.0,0.0,1.0,0.757984697818756,6.0,0.117851130664349,0.0,0.38530245423317,0.654390335083008,38.69,0.234708055853844,0.0,-0.269063860177994,0.0,14.0,0.0,1.0,2.0,0.845005631446838,0.0828628167510033,0.0,0.301472395658493,0.428571432828903,0.0217187218368053,0.0433888882398605,0.0585062392055988,-0.0648484751582146,0.0,0.0,6.75491571426392,0.0,0.0,66.0,143.672424316406,0.0,0.0,0.0,0.75,-185.522323608398,0.0,0.0,0.0,0.0,0.0,3.41278743743896,-30.7900924682617,9.04888343811035,15.996922492981,14.0,9.72190475463867,0.0,38.8109817504883,3.50350046157837,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.37238645553589,272.034759521484,8.0,11.8500003814697,0.0,47.7218,351.27490234375,0.0,1.0,1.0,1.46109187602997,3.0,0.0,0.288611769676208,24.3214626312256,0.0,0.0,0.0,0.0387340895831585,0.297167658805847,0.0,0.0,51.972900390625,0.0,0.0,0.0,6.0,,,0.0,0.0
-InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,0.0,256.555633544922,0.0,0.0,19.4904651641846,-0.224000006914139,-1136.45227050781,2.0,-59.4807968139648,0.0,6.24792766571045,0.0,0.0,66.0,0.0,0.0,0.0,27.9823989868164,1.0,0.0,38.0,18.1029930114746,192.0,2.77970695495605,0.0,0.0,1.35092091560364,4.0,16.0511131286621,0.23073610663414,1.31381452083588,0.0,0.0,0.0,2.29744696617126,1.0,13.6519556045532,0.0,0.907166600227356,0.0,0.0,0.395237952470779,10.9723310470581,3.1832914352417,0.0,8.37149620056152,3.98633313179016,0.836396872997284,541.197987556458,191.130004882812,5.23039579391479,-0.394042313098907,4.72932100296021,0.0,0.0,3.71516728401184,0.0,5.0,5.0,0.0,2.0,2.0,9.0,266.065185546875,0.0,167.672424316406,0.0,3635.13989257812,0.0,3566.06225585938,0.0,0.0608580633997917,117.19261932373,0.0,0.395861238241196,1.0,6.0,845.0,0.230946183204651,-1.75352764129639,4.0,0.307199597358704,-0.0917779207229614,0.0,1.0,7.0,42.9474182128906,0.0,3.0884165763855,0.0,0.0,0.0,0.39219918847084,0.0,0.0,538.978210449219,0.0,-0.244200006127357,0.0,-0.436299999999997,5.0,4162.0,0.0,4.0,391.539215087891,0.0,1734.38256835938,0.0,32.5137481689453,13.0,34.8643417358398,0.0,15.2908163070679,2.69691157341003,5.0,0.0,12.0,32.51375,8.28341865539551,0.0,12.0,15.2908163265306,0.0,0.8179891705513,0.0,22.0591220855713,8.28341855368882,0.0,19.2144622802734,0.0,78.3845825195312,0.0,0.0,0.330497950315475,6.0,12.8881978988647,5.0,60.6467323303223,0.499193459749222,1.0,6.0,9.91901016235352,0.291268318891525,48.0561561584473,5.67695474624634,0.1,7.32613372802734,0.0,71.5578842163086,6.73656511306763,0.0,0.0,4.81914091110229,0.0,95.026123046875,2794.82080078125,40.0,10.4795894622803,3.11802864074707,97.2655029296875,14.8622303009033,2.0,3273.79467773438,0.0,4.0,2.96167469024658,0.151955053210258,1.82232105731964,4550.19775390625,69.0,0.0,0.0,1.06005012989044,0.167582467198372,5012.822265625,0.052032433450222,2.55999994277954,0.0,0.0,110.558280944824,5307.51708984375,12.0,0.0,6.0,0.669502079486847,6.0,0.0785674229264259,0.0,1.16181898117065,0.604138731956482,191.13,0.349918752908707,0.0,-0.47065606713295,0.0,40.0,0.0,0.0,0.0,2.67612457275391,-0.299022048711777,0.0,0.494111806154251,0.307692319154739,0.440170526504517,0.0596336387097836,0.0537951253354549,-0.359921753406525,0.0,0.0,10.8518352508545,0.0,0.0,192.0,318.685485839844,0.0,1.0,0.0,0.444444447755814,-1411.66589355469,0.0,0.0,0.0,2.0,0.0,9.02996730804443,-73.8852081298828,11.9616804122925,34.969856262207,40.0,25.1398105621338,0.0,312.503845214844,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.74484443664551,486.35791015625,6.0,11.8500003814697,0.0,131.2098,2154.396484375,0.0,6.0,6.0,1.28663063049316,2.0,0.0,1.40929567813873,43.3074073791504,0.0,0.0,0.0,0.370145112276077,0.0887326970696449,0.0,0.0,138.330795288086,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0,49.6265869140625,0.0,0.0,9.36046409606934,2.16000008583069,-41.2037620544434,0.0,-4.6415114402771,0.0,4.70043992996216,1.0,0.0,17.0,0.0,0.0,0.0,9.09601211547852,2.0,0.0,13.0,6.37700986862183,64.0,6.67271089553833,0.0,0.0,0.0,1.0,5.32368564605713,0.0924354642629623,0.0,0.0,0.0,0.0,0.0,0.0,4.43315410614014,0.0,0.0,0.0,0.0,0.523831725120544,3.60758376121521,0.53222930431366,0.0,2.79330086708069,0.707068979740143,0.725857973098755,158.138996124268,26.0200004577637,1.37313032150269,-0.301978379487991,0.750154256820679,0.0,0.0,0.885919213294983,0.0,10.0,0.0,0.0,0.0,0.0,0.0,18.3488655090332,0.0,153.280883789062,0.0,469.010009765625,0.0,332.83544921875,0.0,0.0,31.4484405517578,0.0,0.308816283941269,0.0,12.0,151.0,0.0598527938127518,-0.256402730941772,0.0,0.0459639020264149,-0.0288831945508718,0.0,3.0,0.0,11.3652772903442,0.0,0.0,0.0,0.0,0.0,0.32636559009552,0.0,0.0,382.5244140625,0.0,1.21889996528625,0.0,2.9358,0.0,240.0,0.0,0.0,111.072799682617,0.0,92.221076965332,0.0,9.55102062225342,7.0,7.96532773971558,0.0,4.48148155212402,0.538451671600342,9.0,0.0,1.0,9.55102040816327,2.26843094825745,0.0,1.0,4.48148148148148,0.0,0.164266422390938,0.0,7.27350282669067,2.26843100189036,0.0,2.38110160827637,0.0,29.554723739624,0.0,0.0,0.0457722321152687,1.0,4.27670907974243,0.0,13.3599882125854,0.381510734558105,0.0,0.0,2.95327591896057,0.190794363617897,14.1661853790283,1.78592371940613,0.0714285714285714,2.04558372497559,0.0,18.3323707580566,1.44017744064331,0.0,0.0,1.3776113986969,0.0,17.498556137085,804.59716796875,14.0,2.34362530708313,0.885475873947144,13.498556137085,3.05891346931458,0.0,909.963134765625,0.0,1.0,0.930022895336151,0.0993565022945404,0.359116762876511,1179.61767578125,24.0,0.0,0.0,0.194355383515358,0.282386839389801,1079.26013183594,0.149490654468536,2.67000007629395,0.0,0.0,19.707103729248,752.67529296875,1.0,0.0,0.0,0.95422774553299,12.0,0.0,0.0,0.0153520172461867,0.691183745861053,26.02,0.185395404696465,0.0,-0.00508630322292447,0.0,14.0,0.0,0.0,0.0,0.573873221874237,-0.00231678085401654,0.0,0.190371423959732,0.428571432828903,-0.000261752778897062,1.48571717739105,0.0495666339993477,-1.1171975529578e-05,0.0,0.0,6.64451694488525,0.0,0.0,64.0,123.796195983887,0.0,0.0,0.0,0.75,-102.785003662109,0.0,0.0,0.0,0.0,0.0,12.4071960449219,-11.5785007476807,9.94457149505615,14.003080368042,14.0,11.3998241424561,0.0,40.1037788391113,4.45127487182617,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.19622468948364,277.077087402344,13.0,11.8500003814697,0.0,56.2904,230.050445556641,0.0,1.0,0.0,1.23170804977417,0.0,0.0,0.238835453987122,19.8699398040771,0.0,0.0,0.0,0.0481125228106976,0.363657981157303,0.0,0.0,63.0211982727051,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,0.0,91.0669479370117,0.0,0.0,15.7367382049561,4.09899997711182,-135.180587768555,13.0,-15.8058853149414,0.5,5.45943164825439,0.0,0.0,27.0,0.0,0.0,0.0,15.7862462997437,1.0,0.100000001490116,22.0,10.7027082443237,104.0,4.89492321014404,0.0,0.0,4.49533557891846,10.0,8.87685298919678,0.206122294068336,0.0,0.0,0.0,0.0,1.33920276165009,2.0,7.08782720565796,0.0,0.0,0.0,0.0,0.461363345384598,5.30308437347412,1.37870669364929,0.0,3.80213856697083,1.54764199256897,0.88454931974411,296.261994361877,54.7400016784668,2.56817173957825,-0.316761136054993,1.69841468334198,0.0,0.0,1.8323472738266,0.0,5.0,9.0,0.0,1.0,0.0,8.0,73.2476425170898,0.0,351.639251708984,0.0,2139.0400390625,0.0,946.146179199219,0.0,0.0294627826660872,44.4087142944336,0.0,0.22415654361248,0.0,6.0,535.0,0.0580769516527653,-0.332739979028702,0.0,0.0647992268204689,-0.0389053635299206,0.0,3.0,1.0,38.8197975158691,0.0,0.0,0.0,0.0,0.0,0.40578880906105,0.267261236906052,0.0,564.141540527344,0.0,-2.11150002479553,0.0,5.3212,0.0,1326.0,0.0,3.0,315.197998046875,0.0,467.882720947266,0.0,18.3402652740479,15.0,12.4997482299805,0.0,9.98810958862305,1.00886201858521,3.0,0.0,3.0,18.3402646502836,6.20408153533936,0.0,3.0,9.98810939357907,0.0,0.25,0.0,14.2652168273926,6.20408163265306,0.0,2.40685200691223,0.0,55.6562042236328,0.0,0.0,0.114918239414692,0.0,9.23765277862549,0.0,30.4511604309082,0.36934819817543,6.0,0.0,7.16461944580078,0.328084290027618,30.2243385314941,5.16297626495361,0.434782608695652,5.09444665908813,0.0,36.7763748168945,2.40871000289917,0.0,0.0,3.43199157714844,0.0,32.6642150878906,1488.64709472656,23.0,3.17280125617981,2.28554344177246,29.6698150634766,3.85120058059692,0.0,1632.63549804688,0.0,10.0,1.37550711631775,0.0874073803424835,1.4615181684494,2036.595703125,50.0,0.0,0.0,0.975509405136108,0.188381254673004,1920.20861816406,0.107027642428875,3.0,0.0,0.0,67.2443466186523,1657.91027832031,1.0,0.0,0.0,0.885081768035889,6.0,0.117851130664349,0.0,0.386446088552475,0.775843441486359,54.74,0.234708055853844,0.0,-0.231090471148491,0.0,23.0,0.0,0.0,2.0,1.15166890621185,0.0437207035720348,0.0,0.310301214456558,0.466666668653488,-0.000599027262069285,4.4584321975708,0.0307674799114466,0.00975646916776896,0.0,0.0,9.19825458526611,0.0,0.0,104.0,142.874954223633,0.0,1.0,0.0,0.875,-212.084854125977,0.0,1.0,0.0,0.0,0.0,14.6993274688721,-24.7978572845459,11.5755014419556,31.9720726013184,23.0,11.2608127593994,0.0,148.304428100586,0.683272659778595,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.14809465408325,494.514190673828,8.0,11.8500003814697,0.0,92.2515,734.061279296875,0.0,0.0,0.0,1.2365003824234,8.0,0.0,0.734216749668121,19.6108589172363,0.0,0.0,0.0,0.116078779101372,0.212721720337868,0.0,0.0,87.2708969116211,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,29.6587619781494,0.0,0.0,6.89271402359009,0.0130000002682209,-23.7893009185791,0.0,-4.71794986724854,0.0,4.16992521286011,2.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,1.0,0.0,9.0,4.19837713241577,42.0,7.97252988815308,0.0,0.0,1.14471423625946,0.0,3.87279200553894,0.0511917434632778,0.0,0.0,0.0,0.0,1.5,1.0,2.86036610603333,0.0,0.0,0.0,0.0,0.536178410053253,1.81676292419434,0.526780605316162,0.0,1.33160018920898,0.428561210632324,0.531940639019012,112.090997695923,52.0400009155273,0.504473328590393,-0.336456805467606,0.475100815296173,0.0,0.0,0.0680413842201233,0.0,5.0,0.0,0.0,0.0,0.0,0.0,40.1731147766113,0.0,155.893707275391,0.0,289.019989013672,0.0,267.635101318359,0.0,0.0,32.0589828491211,0.0,0.26639387011528,0.0,6.0,67.0,0.0240562614053488,-0.213674604892731,0.0,0.0518340393900871,-0.042376447468996,0.0,3.0,0.0,9.61207008361816,0.0,0.0,0.0,0.0,0.0,0.143591016530991,0.0,0.0,293.494750976562,0.0,-0.543600022792816,0.0,1.1594,0.0,84.0,0.0,1.0,81.6754837036133,0.25,65.5119323730469,0.0,7.11111116409302,5.0,5.97910308837891,0.0,2.72222232818604,0.760079681873322,3.0,0.0,2.0,7.11111111111111,1.70414197444916,0.0,2.0,2.72222222222222,0.0,0.16666667163372,0.0,5.38675117492676,1.70414201183432,0.0,1.65096366405487,0.0,21.1879291534424,0.0,0.0,0.120398513972759,2.0,2.81538414955139,0.0,9.7199764251709,0.481038510799408,0.0,0.0,2.11602544784546,0.324738591909409,9.33237075805664,2.23833036422729,0.0,1.30329406261444,0.0,12.664740562439,1.47827804088593,0.0,0.0,0.658956468105316,0.0,10.8309259414673,464.611755371094,9.0,1.55802857875824,0.423842519521713,4.69235849380493,2.07593297958374,0.0,502.644897460938,0.0,0.0,0.0972991585731506,0.014116233214736,0.117556966841221,632.385803222656,19.0,0.0,0.0,0.0138888889923692,0.245858877897263,483.969482421875,0.154730126261711,2.00999999046326,0.0,0.0,10.8614482879639,168.950820922852,2.0,0.0,0.0,0.87960147857666,6.0,0.0,0.0,0.0318416431546211,0.733606100082397,52.04,0.0680413842201233,0.0,-0.00993948988616467,0.0,9.0,0.0,0.0,0.0,0.588425695896149,0.000478020549053326,0.0,0.20412415266037,0.400000005960464,-0.0151079334318638,0.295500963926315,0.0537040792405605,0.0118729267269373,0.0,0.0,4.55708456039429,0.0,0.0,42.0,88.887077331543,0.0,0.0,0.0,0.666666686534882,-71.2963485717773,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-14.1396589279175,8.23973178863525,14.0092802047729,9.0,5.85380077362061,0.0,18.746639251709,3.17649531364441,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.62202215194702,244.780792236328,8.0,11.9935121536255,0.0,40.0038,196.338745117188,0.0,2.0,0.0,1.16080796718597,0.0,0.0,0.323895931243896,17.9193248748779,0.0,0.0,0.0,0.0481125228106976,0.377007991075516,0.0,0.0,42.3373985290527,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,0.0,91.3564834594727,0.0,0.0,13.6151714324951,-1.05200004577637,-240.259429931641,1.0,-26.363151550293,0.0,5.70043992996216,0.0,0.0,63.0,0.0,0.0,0.0,19.447229385376,2.0,1.15949189662933,26.0,11.8789520263672,162.0,4.00520467758179,0.0,7.0,3.27918672561646,1.0,12.8060855865479,0.269551128149033,0.0,0.0,0.0,0.0,8.59029293060303,4.0,12.4038457870483,0.0,0.0,0.0,4.977219581604,0.505303263664246,9.74539661407471,5.80818510055542,0.0,8.06282424926758,8.88332939147949,0.733243823051453,336.213991165161,118.220001220703,6.23859453201294,-0.391937434673309,12.9763450622559,0.0,0.0,4.42493104934692,4.0,3.0,2.0,2.16745042800903,0.0,0.0,2.0,202.887008666992,0.144337564706802,264.713226318359,0.0,2599.06005859375,0.519891500473022,1524.89794921875,0.0,0.589479744434357,74.3684768676758,0.0,0.271731495857239,0.0,0.0,373.0,0.980714797973633,-0.714629709720612,0.0,1.66323065757751,-0.0784147828817368,0.0,0.0,5.0,31.5677967071533,0.0,2.80120301246643,0.0,0.0,0.0,0.405699223279953,0.0,0.0,376.941680908203,0.0,-1.10309994220734,0.0,-0.0698999999999971,0.0,1280.0,0.0,5.0,244.844818115234,0.0,643.920104980469,0.0,19.3222351074219,8.0,16.7578220367432,0.0,5.32544374465942,3.89808940887451,0.0,0.0,6.0,19.3222354340071,1.97025585174561,0.441747069358826,6.0,5.32544378698225,0.0,2.15856170654297,0.0,15.5999813079834,1.87755102040816,0.716238915920258,9.97220706939697,0.0,58.6822052001953,0.0,13.4982385635376,0.349908530712128,5.0,9.26879119873047,3.0,30.6468143463135,0.392027765512466,3.0,5.0,9.41183185577393,0.338004797697067,30.9925518035889,4.60199356079102,0.0344827586206897,7.8988299369812,0.0,53.6492881774902,10.7790355682373,0.0,0.0,6.18051719665527,0.0,72.5191421508789,2356.39990234375,29.0,17.9260177612305,4.85979270935059,69.8549652099609,28.6168689727783,0.0,3067.08764648438,0.0,1.0,1.96520626544952,0.144339442253113,3.60707902908325,4950.5283203125,54.0,0.0,0.0,2.330322265625,0.138241812586784,5953.7763671875,0.0803022682666779,3.0,0.0,0.144337564706802,55.3293037414551,5376.9755859375,6.0,0.599679350852966,5.0,0.650091469287872,0.0,0.821495711803436,0.0,0.544784069061279,0.728268504142761,118.22,1.47153115272522,0.0,-0.104785472154617,0.0,29.0,0.0,2.0,0.0,1.91528141498566,-0.146707057952881,0.0,2.99700427055359,0.375,0.0356549620628357,1.21682965755463,0.0498446077108383,-0.0453006103634834,0.0,0.0,7.04797172546387,0.0,0.0,162.0,157.557723999023,0.0,1.0,0.0,0.600000023841858,-414.36279296875,0.0,0.0,0.0,0.0,0.0,2.14426136016846,-45.4671401977539,13.2456035614014,16.0066509246826,29.0,11.5696105957031,0.0,132.685394287109,1.16890454292297,0.0,1.0,0.0,4.99843406677246,0.0,0.0,0.0,0.0,0.0,4.98200368881226,422.270965576172,4.0,11.9884157180786,0.0,92.821,1110.53515625,0.0,5.0,5.0,1.30303025245667,0.0,0.0,2.61490654945374,28.9013347625732,0.0,0.0,0.270282059907913,0.958827495574951,0.148823067545891,0.0,1.0,94.7273025512695,0.32902404665947,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,49.9266738891602,0.0,0.0,6.8400502204895,3.22399997711182,-24.7911911010742,0.0,-2.76118969917297,0.0,4.32192802429199,0.0,0.0,12.0,0.0,0.0,0.0,6.81155490875244,2.0,0.0,10.0,4.96632671356201,50.0,1.64641845226288,0.0,0.0,0.0,0.0,4.08907318115234,0.115228086709976,0.0,0.0,0.0,0.0,0.0,0.0,3.46632647514343,0.0,0.0,0.0,0.0,0.54245513677597,2.85758924484253,0.38490018248558,0.0,2.31649661064148,0.5,0.846294403076172,120.109996795654,0.0,1.14011943340302,-0.18704180419445,0.513200223445892,0.0,0.0,0.70412415266037,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.7286643981934,0.0,271.0,0.0,171.894226074219,,0.0,20.503589630127,0.0,0.416619420051575,0.0,11.0,90.0,0.0555555559694767,-0.206873208284378,0.0,0.0641500279307365,-0.0230410937219858,0.0,0.0,0.0,8.74565601348877,0.0,0.0,,0.0,0.0,0.486012816429138,0.0,0.0,346.175689697266,0.0,1.94780004024506,0.0,2.8398,0.0,109.0,0.0,0.0,69.9109344482422,0.0,34.714412689209,0.0,6.69421482086182,5.0,4.33665466308594,0.0,2.93877553939819,0.333333343267441,8.0,0.0,0.0,6.69421487603306,1.38271605968475,0.0,0.0,2.93877551020408,0.0,0.0833333358168602,0.0,5.61880207061768,1.38271604938272,0.0,1.0,0.0,22.9343433380127,0.0,0.0,0.0,0.0,3.40470051765442,0.0,10.0,0.537092626094818,0.0,0.0,2.34715056419373,0.340376764535904,11.0,2.32819414138794,0.0,1.65868926048279,0.0,14.0,0.942809045314789,0.0,0.0,1.13290584087372,0.0,12.0,575.871765136719,11.0,1.5,0.756600141525269,6.0,1.88561809062958,0.0,650.17529296875,0.0,0.0,1.89990245758054e-08,2.77761480482752e-09,0.303561210632324,835.183166503906,18.0,0.0,0.0,0.153877794742584,0.244717419147491,681.418579101562,0.125589475035667,2.55999994277954,,0.0,10.5044765472412,303.666290283203,0.0,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.583380579948425,0.0,0.16666667163372,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.289678782224655,0.0,0.0,0.235702261328697,0.400000005960464,0.0,3.7939248085022,0.036187756806612,0.0,0.0,0.0,4.51185607910156,0.0,0.0,50.0,144.223510742188,0.0,0.0,0.0,0.666666686534882,-71.6144714355469,0.0,0.0,0.0,0.0,0.0,11.6786317825317,-7.97626686096191,8.88276863098145,12.1501121520996,11.0,8.59655952453613,0.0,17.3445262908936,2.74217867851257,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,6.89796876907349,201.952178955078,10.0,11.8500003814697,0.0,43.948,100.279754638672,0.0,0.0,0.0,1.56556057929993,0.0,0.0,0.16666667163372,12.527322769165,0.0,0.0,0.0,0.0277777779847383,0.123182572424412,0.0,0.0,49.1528015136719,0.0,0.0,0.0,4.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0,134.978057861328,0.0,0.0,12.7697277069092,3.65100002288818,-163.920288085938,2.0,-19.0210609436035,0.0,5.32192802429199,0.0,0.0,39.0,0.0,0.0,0.0,14.438793182373,5.0,0.0,20.0,9.51974487304688,110.0,9.55692577362061,0.0,0.0,1.22054314613342,1.0,8.94760608673096,0.228846684098244,0.0,0.0,0.0,0.0,2.41710042953491,1.0,7.82905960083008,0.0,0.0,0.0,0.0,0.553902566432953,7.05717468261719,1.39562058448792,0.0,5.87548542022705,2.01969695091248,0.733690202236176,258.167993545532,68.2799987792969,3.91169095039368,-0.298709064722061,2.57593584060669,0.0,0.0,2.71424865722656,0.0,9.0,0.0,0.0,0.0,0.0,0.0,69.2890777587891,0.0,45.9407768249512,0.0,581.049987792969,0.0,659.492797851562,0.0,0.0,54.0405387878418,0.0,0.457701236009598,0.0,12.0,267.0,0.0642361119389534,-0.555842339992523,0.0,0.12639494240284,-0.0644991025328636,0.0,6.0,0.0,13.0108633041382,0.0,1.31556057929993,0.0,0.0,1.0,0.346931368112564,0.0,0.0,473.761840820312,0.0,0.0678000003099442,0.0,3.2018,0.0,691.0,0.0,1.0,159.926239013672,0.0,194.217895507812,0.0,14.9173555374146,8.0,10.3257026672363,0.0,5.65289258956909,1.58440625667572,6.0,0.0,4.0,14.9173553719008,2.390625,0.0,2.0,5.65289256198347,0.0,0.627484321594238,0.0,10.5443086624146,2.390625,0.0,13.8563365936279,0.0,36.7091369628906,0.0,0.0,0.127592235803604,0.0,5.98503732681274,2.0,23.4578647613525,0.507135510444641,0.0,0.0,4.61456966400146,0.225652575492859,23.9373016357422,2.88152194023132,0.0454545454545455,3.45024061203003,0.0,36.0993919372559,4.21336126327515,0.0,0.0,2.50855207443237,0.0,43.649845123291,1326.71350097656,22.0,7.70416402816772,1.74504494667053,45.0296783447266,12.2583503723145,0.0,1627.68225097656,0.0,1.0,0.362827092409134,0.0284130647778511,0.994504392147064,2438.22290039062,29.0,0.0,0.0,0.587092876434326,0.309450775384903,2680.447265625,0.161840945482254,2.55999994277954,0.0,0.0,31.949146270752,2227.60888671875,2.0,0.0,0.0,0.872407793998718,12.0,0.0,0.0,0.309093177318573,0.542298793792725,79.96,0.175925925374031,0.0,-0.0666496306657791,0.0,22.0,0.0,0.0,0.0,0.658579409122467,0.0117470845580101,0.0,0.422030478715897,0.5,-0.0187786258757114,0.00459684012457728,0.0350137427449226,-0.213257566094398,0.0,0.0,9.52537822723389,0.0,0.0,110.0,248.555068969727,0.0,4.0,0.0,1.0,-301.850677490234,0.0,0.0,0.0,0.0,0.0,5.15518665313721,-35.026294708252,10.7168750762939,15.9979314804077,22.0,15.9953508377075,0.0,54.6776008605957,0.427533090114594,1.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.09287118911743,294.495849609375,19.0,11.8500003814697,0.0,73.308,357.642150878906,0.0,0.0,0.0,1.40796947479248,0.0,0.0,0.618575513362885,19.0142440795898,0.0,0.0,0.0,0.151394695043564,0.236823976039886,0.0,0.0,19.0799007415771,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,22.458869934082,0.0,0.0,3.51806354522705,1.9559999704361,-7.55177068710327,4.0,-1.9536851644516,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.333333343267441,4.0,1.91421353816986,10.0,6.96095895767212,0.0,0.0,2.82842707633972,1.0,1.0,0.12646709382534,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.546173214912415,0.0,0.0,0.0,0.0,0.0,0.489666193723679,48.0439987182617,0.0,0.0,-0.294572412967682,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,81.7213973999023,0.0,69.0,0.0,86.3156661987305,0.0,0.0,17.102481842041,0.0,0.34082418680191,0.0,0.0,14.0,0.0,-0.114601768553257,0.0,0.0,-0.0296481158584356,0.0,0.0,0.0,6.559241771698,0.0,0.0,0.0,0.0,0.0,0.448107242584229,0.0,0.0,256.701690673828,0.0,1.41499996185303,0.0,1.3584,2.0,10.0,0.0,0.0,43.4368896484375,0.0,14.6056079864502,0.0,4.0,3.0,2.4365508556366,0.0,3.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,2.56891417503357,4.0,0.0,0.0,0.0,11.0407581329346,0.0,0.0,0.0,0.0,1.14982986450195,0.0,4.0,0.522187173366547,0.0,0.0,0.471404522657394,0.302358984947205,3.0,1.06371819972992,0.333333333333333,0.16666667163372,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,119.528099060059,3.0,0.0,0.0,0.0,0.0,0.0,94.1822280883789,0.0,1.0,0.0533311441540718,0.0151592334732413,0.0,58.7082901000977,10.0,0.0,0.0,0.0,0.261861324310303,24.290111541748,0.181896656751633,1.89999997615814,0.0,0.0,2.73878049850464,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.65917581319809,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.221647158265114,0.0,0.0,0.0,0.333333343267441,0.0,2.00222492218018,0.036975834518671,0.0,0.0,0.0,2.40101432800293,0.0,0.0,10.0,87.4901504516602,0.0,0.0,0.0,0.5,-29.4184684753418,0.0,0.0,0.0,0.0,0.0,1.0,-7.61072158813477,5.9972972869873,12.2100191116333,3.0,0.0,0.0,6.39305210113525,4.86492729187012,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.8872218132019,169.211547851562,4.0,11.789999961853,0.0,20.394,56.8971977233887,0.0,0.0,0.0,1.51646769046783,4.0,0.0,0.0,9.49175930023193,0.0,0.0,0.0,0.0,0.293559193611145,0.0,0.0,20.2943992614746,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0,129.704055786133,0.0,0.0,17.6151885986328,2.96399998664856,-190.687316894531,8.0,-14.3907918930054,0.333333343267441,5.39231729507446,0.0,0.0,31.0,0.0,0.0,0.0,15.4578189849854,2.0,0.944940805435181,21.0,9.9198522567749,106.0,1.21193480491638,0.0,1.0,3.53533577919006,5.0,9.30275917053223,0.293601423501968,0.0,0.0,0.0,0.0,2.88494110107422,3.0,7.37979888916016,0.0,0.0,0.0,2.0800838470459,0.537234485149384,5.11881542205811,1.43263149261475,0.0,3.89253330230713,1.59116077423096,0.953983008861542,287.636992454529,35.5299987792969,2.48553776741028,-0.329419136047363,1.47534155845642,0.0,0.0,1.7287585735321,1.0,10.0,0.0,0.0,0.0,1.0,0.0,39.2047348022461,0.0,148.730316162109,0.0,1101.0400390625,0.0,866.059020996094,0.0,0.0,42.7673988342285,0.0,0.37376195192337,0.0,12.0,426.0,0.0555555559694767,-0.549494504928589,0.0,0.0706150457262993,-0.0414692535996437,0.0,4.0,0.0,23.7945194244385,0.0,0.0,0.0,0.0,0.0,0.419225573539734,0.816496610641479,0.0,549.882019042969,0.0,2.78870010375977,0.0,4.3374,1.0,1040.0,0.0,2.0,217.319107055664,0.0,319.496551513672,0.0,17.3553714752197,13.0,10.8029146194458,0.0,7.51300716400146,2.08073353767395,8.0,0.0,3.0,17.3553719008264,4.73338222503662,0.20412415266037,3.0,7.51300728407908,0.0,0.576132595539093,0.0,12.9774408340454,4.73338203067933,0.144337564706802,2.45254445075989,0.0,45.841480255127,0.0,1.42066359519958,0.0665517225861549,0.0,6.93442583084106,1.0,31.0361614227295,0.339116960763931,0.0,0.0,5.57166004180908,0.13139645755291,25.6121978759766,2.31457352638245,0.227272727272727,3.33383083343506,0.0,38.0025863647461,4.12805366516113,0.0,0.0,2.06583952903748,0.0,38.7770576477051,1299.17041015625,22.0,5.11439657211304,1.28309404850006,28.2801055908203,5.82603883743286,0.0,1477.47668457031,0.0,5.0,1.4884774684906,0.0844996646046638,0.685382962226868,1996.11413574219,38.0,0.0,0.0,0.392142742872238,0.338077902793884,1908.12280273438,0.199655324220657,2.89000010490417,0.0,0.0,55.9734497070312,1540.85986328125,2.0,0.0,0.0,0.933448255062103,12.0,0.0,0.0,0.454747587442398,0.62623804807663,35.53,0.16666667163372,0.0,-0.245654344558716,0.0,22.0,0.0,0.0,2.0,0.920677840709686,-0.0653489530086517,0.0,0.23848395049572,0.461538463830948,0.163060948252678,7.77684783935547,0.031130239367485,-0.078241765499115,0.0,0.0,13.8121376037598,0.0,0.0,106.0,220.178207397461,0.0,1.0,0.0,0.857142865657806,-323.699920654297,0.0,0.0,0.0,1.0,0.0,9.90748405456543,-24.4289875030518,9.79938983917236,34.9688529968262,22.0,14.4015293121338,0.0,121.17407989502,0.0376733429729939,0.0,1.0,0.0,1.57125854492188,0.0,0.0,0.0,12.0,0.0,4.57387161254883,368.908508300781,13.0,11.8500003814697,0.0,83.611,542.359069824219,0.0,0.0,0.0,1.29557704925537,3.0,0.0,1.12360525131226,18.3384113311768,0.0,0.0,0.102062076330185,0.103465132415295,0.223976761102676,0.0,0.0,90.8908004760742,0.0170103460550308,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,0.0,137.447540283203,0.0,0.0,20.0295925140381,1.95899999141693,-389.683166503906,10.0,-39.6747131347656,0.0,6.04439401626587,0.0,0.0,70.0,0.0,0.0,0.0,24.5601139068604,1.0,1.54697179794312,33.0,15.1383180618286,192.0,0.14194455742836,0.0,6.0,8.49854850769043,5.0,16.3871917724609,0.159445747733116,0.0,0.0,0.0,0.0,8.12343597412109,5.0,13.6240634918213,0.0,0.0,0.0,4.80323028564453,0.491904228925705,10.8622388839722,7.30545854568481,0.0,9.31106758117676,11.6532392501831,0.807186305522919,420.290988922119,118.220001220703,6.9972562789917,-0.393155246973038,16.2653503417969,0.0,0.0,4.89177417755127,4.0,2.0,8.0,1.44903707504272,0.0,0.0,11.0,212.76611328125,0.0,421.835083007812,0.0,5344.06005859375,0.0,2200.22778320312,0.0,0.0721687823534012,85.5772857666016,0.0,0.228218600153923,0.0,0.0,788.0,0.341478914022446,-0.647031962871552,0.0,0.815297961235046,-0.0658760964870453,0.0,0.0,7.0,49.0591087341309,0.0,1.944580078125,0.0,0.0,0.0,0.440202116966248,0.0,0.0,563.289733886719,0.0,-0.759100019931793,0.0,2.73910000000001,0.0,2984.0,0.0,5.0,464.815124511719,0.0,1317.81640625,0.0,26.0740737915039,15.0,26.7380352020264,0.0,8.54222202301025,5.11469078063965,0.0,0.0,6.0,26.0740740740741,4.08163261413574,0.675528645515442,6.0,8.54222222222222,0.0,1.97892928123474,0.0,20.9199733734131,4.08163265306122,0.525080382823944,9.78886222839355,0.0,81.6708908081055,0.0,9.83277034759521,0.274163395166397,5.0,12.8877143859863,2.0,37.6468124389648,0.509067237377167,8.0,5.0,12.926718711853,0.291894376277924,37.9925537109375,5.84652519226074,0.138888888888889,10.4827661514282,0.0,64.649284362793,10.694429397583,0.0,0.0,8.28645133972168,0.0,76.420036315918,2936.02026367188,36.0,17.2132587432861,6.34908819198608,70.977653503418,27.0625972747803,0.0,3679.90502929688,0.0,5.0,1.96844530105591,0.0982768461108208,4.70547866821289,5937.46240234375,77.0,0.0,0.0,3.23337483406067,0.207371592521667,6675.01123046875,0.0744908526539803,3.76999998092651,0.0,0.0,106.965484619141,5943.384765625,6.0,0.0,5.0,0.725836575031281,0.0,0.0721687823534012,0.0,0.507839798927307,0.771781384944916,118.22,0.407764822244644,0.0,-0.124755285680294,0.0,36.0,0.0,1.0,0.0,2.1881091594696,-0.105167910456657,0.0,1.14778995513916,0.466666668653488,0.0957601815462112,0.57623279094696,0.0443959720432758,-0.180048167705536,0.0,0.0,12.2146224975586,0.0,0.0,192.0,177.110382080078,0.0,1.0,0.0,0.875,-502.132904052734,0.0,0.0,0.0,0.0,0.0,8.28097629547119,-51.1235313415527,13.0476455688477,15.9999551773071,36.0,22.0230903625488,0.0,267.56787109375,1.24086129665375,0.0,1.0,0.0,10.1600275039673,0.0,0.0,0.0,0.0,0.0,5.33646059036255,598.945434570312,4.0,11.8900003433228,0.0,125.142,1698.09484863281,0.0,5.0,5.0,1.4411735534668,7.0,0.0,3.49788618087769,34.4537544250488,0.0,0.0,0.417555570602417,1.19770908355713,0.13845020532608,0.0,2.0,124.11319732666,0.296267241239548,0.0,0.0,14.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.0,,0.0,0.0,,1.60199999809265,,2.0,,0.0,4.80735492706299,0.0,0.0,16.0,0.0,0.0,0.0,10.1293916702271,0.0,0.0,14.0,6.66470384597778,72.0,,0.0,0.0,0.0,2.0,6.25553274154663,0.277895539999008,0.0,0.0,0.0,0.0,0.0,0.0,4.85859775543213,0.0,0.200000002980232,0.0,0.0,,3.76564860343933,0.765248000621796,0.0,2.46063017845154,1.03887152671814,,206.161997795105,,1.74958980083466,-0.333191871643066,0.891359627246857,0.0,0.0,0.952015101909637,0.0,0.0,1.0,0.0,2.0,0.0,4.0,,0.0,,0.0,302.070007324219,0.0,,0.0,0.159020692110062,,0.0,,0.0,5.0,181.0,0.159856364130974,,0.0,0.137766435742378,,0.0,2.0,1.0,13.7644491195679,0.0,0.5,0.0,0.0,1.0,,0.666666686534882,0.0,,0.0,0.392899990081787,0.0,2.2471,0.0,310.0,0.0,2.0,,0.0,,0.5,10.5155553817749,8.0,,0.142857149243355,4.24489784240723,1.12200844287872,2.0,0.0,3.0,10.5155555555556,2.34319519996643,0.0,3.0,4.24489795918367,0.0,0.25,0.0,7.83586072921753,2.34319526627219,0.0,2.52506470680237,0.0,25.5935516357422,0.0,0.0,,2.0,4.8716835975647,1.0,23.5311241149902,,0.0,2.0,3.80042028427124,,20.775426864624,,0.133333333333333,2.74217414855957,0.0,30.74365234375,2.28916168212891,0.0,0.0,1.9956511259079,0.0,21.5993919372559,801.843811035156,15.0,2.90863704681396,1.02717709541321,20.5513858795166,3.23302745819092,0.0,928.041931152344,0.0,2.0,,,0.581731975078583,1258.33752441406,21.0,0.0,0.0,0.307600766420364,,872.698608398438,,1.46000003814697,0.0,0.0,,741.372985839844,2.0,0.0,0.0,,5.0,0.235702261328697,0.0,0.354995012283325,,126.84,0.321975260972977,0.0,-0.179683208465576,0.0,15.0,0.0,0.0,0.0,,-0.0371492840349674,0.0,0.435857951641083,0.5,0.132507562637329,0.154370412230492,,-0.112590871751308,0.0,0.0,,1.0,0.0,72.0,,0.0,2.0,0.0,1.0,,0.0,0.0,1.0,0.0,0.0,1.31037068367004,,9.9207592010498,31.9720726013184,15.0,5.69378614425659,1.0,,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,3.41176962852478,,8.0,11.9989995956421,0.0,51.0484,,0.0,2.0,0.0,,0.0,1.0,0.413168996572495,,0.0,0.0,0.0,0.0328403674066067,,0.0,0.0,29.1082000732422,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.0,161.647109985352,0.0,0.0,17.5770587921143,3.21099996566772,-247.235656738281,7.0,-31.8226089477539,0.0,5.24792766571045,0.0,0.0,23.0,0.0,0.0,0.0,14.0875759124756,1.0,0.0,19.0,9.16823387145996,84.0,10.6297807693481,0.0,0.0,0.0,9.0,7.44298601150513,0.258930623531342,0.0,1.0,0.0,0.0,0.0,0.0,5.2708568572998,0.0,0.0,0.0,0.0,0.60294896364212,4.12040996551514,0.743748545646667,0.0,3.07757043838501,1.05117642879486,0.825741112232208,285.064992904663,40.5400009155273,2.05220913887024,-0.331600069999695,1.15451741218567,0.0,0.0,1.27523279190063,0.0,5.0,7.0,0.0,0.0,2.0,3.0,151.705368041992,0.0,82.9393615722656,0.0,1102.05004882812,0.0,935.382080078125,0.0,0.0,79.1849899291992,0.0,0.432191401720047,1.0,6.0,343.0,0.0277777779847383,-0.661027073860168,0.0,0.0320644564926624,-0.0850832238793373,0.0,2.0,0.0,24.5489330291748,0.0,0.5,0.0,0.0,0.0,0.487584680318832,0.0,0.0,459.8642578125,0.0,1.87860000133514,0.0,2.0432,1.0,846.0,0.0,4.0,212.370315551758,0.0,324.815643310547,0.0,17.0526313781738,12.0,16.6045265197754,0.0,9.83364868164062,0.945705771446228,4.0,0.0,2.0,17.0526315789474,6.81656789779663,0.0,3.0,9.83364839319471,0.0,0.0833333358168602,0.0,12.329610824585,6.81656804733728,0.0,0.685006737709045,0.0,44.3730659484863,0.0,0.0,0.248059034347534,0.0,7.41583490371704,1.0,36.3344345092773,0.488723665475845,0.0,1.0,5.03468084335327,0.138064563274384,24.0662136077881,2.42676877975464,0.473684210526316,3.20450973510742,0.0,29.0068683624268,1.66449689865112,0.0,0.0,2.29928851127625,0.0,28.8810997009277,1153.22277832031,19.0,2.31749081611633,1.51010203361511,30.6373195648193,2.72201633453369,0.0,1251.40393066406,0.0,9.0,0.773686528205872,0.0440168380737305,0.877377927303314,1534.23889160156,38.0,0.0,0.0,0.436116397380829,0.363438963890076,1555.71618652344,0.169248566031456,2.45000004768372,0.0,0.0,47.8892364501953,1372.50964355469,3.0,0.0,0.0,0.751940965652466,6.0,0.0,0.0,0.373131155967712,0.567808628082275,43.37,0.0833333358168602,0.0,-0.168569728732109,0.0,19.0,0.0,0.0,0.0,0.868450582027435,-0.0904469639062881,0.0,0.107038088142872,0.5,0.125722497701645,3.52913784980774,0.044395063072443,-0.0274673625826836,0.0,0.0,14.3766031265259,0.0,0.0,84.0,264.315155029297,0.0,1.0,0.0,1.0,-404.264099121094,0.0,0.0,0.0,2.0,0.0,15.6577882766724,-52.0343170166016,10.3081569671631,34.970157623291,19.0,10.6466913223267,0.0,92.4592056274414,4.87021493911743,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.77535319328308,347.254516601562,7.0,11.9985179901123,0.0,78.7265,531.117980957031,0.0,1.0,1.0,1.57925724983215,4.0,0.0,0.36873984336853,27.1506729125977,0.0,0.0,0.0,0.0372678004205227,0.216754674911499,0.0,0.0,81.5868988037109,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.0,121.632202148438,0.0,0.0,14.3098850250244,2.49499988555908,-155.532180786133,4.0,-17.0882606506348,0.0,5.0,0.0,0.0,21.0,0.0,0.0,0.0,12.1293916702271,0.0,0.111111111938953,16.0,7.54091262817383,74.0,8.35179901123047,0.0,0.0,2.00593781471252,4.0,6.76525354385376,0.191392838954926,0.0,0.0,0.0,0.0,2.05947661399841,2.0,4.47721195220947,0.0,0.25,0.0,0.0,0.508072257041931,3.78550004959106,0.492379188537598,0.0,2.85757112503052,0.641410350799561,0.826525628566742,212.119995117188,75.9599990844727,1.7507758140564,-0.368425965309143,0.648192048072815,0.0,0.0,1.23978161811829,0.0,6.0,1.0,0.0,0.0,0.0,0.0,64.5613784790039,0.0,114.67700958252,0.0,544.059997558594,0.0,708.249572753906,0.0,0.0,46.9409141540527,0.0,0.396478205919266,0.0,6.0,208.0,0.0240562614053488,-0.506980240345001,1.0,0.0313375033438206,-0.0557017214596272,0.0,3.0,0.0,17.6104831695557,0.0,0.650697648525238,0.0,0.0,1.0,0.326782375574112,0.622369885444641,0.0,489.317260742188,0.0,0.0803000032901764,0.0,3.1246,1.0,454.0,0.0,3.0,185.149353027344,0.0,236.75212097168,0.0,14.0625,9.0,8.91130828857422,0.0,6.66666650772095,1.24845516681671,3.0,0.0,5.0,14.0625,4.42361116409302,0.0,3.0,6.66666666666667,0.0,0.20412415266037,0.0,9.00554370880127,4.42361111111111,0.0,2.40685200691223,0.0,31.0095157623291,0.0,0.0,0.116562321782112,1.0,4.6975154876709,1.0,19.8178520202637,0.34502175450325,0.0,1.0,3.0011670589447,0.137348771095276,18.6017646789551,1.96544504165649,0.25,1.72996127605438,0.0,25.1514129638672,2.03685593605042,0.0,0.0,1.18237721920013,0.0,24.5428504943848,733.832153320312,16.0,3.16421484947205,0.714371144771576,25.7321262359619,4.14788961410522,0.0,816.767700195312,0.0,4.0,0.433209031820297,0.0302734114229679,0.336849838495255,1059.64514160156,28.0,0.0,0.0,0.178174614906311,0.374283373355865,1036.65515136719,0.17135551571846,1.89999997615814,0.0,0.0,29.4223709106445,878.486267089844,2.0,0.0,1.0,0.883437693119049,6.0,0.0,0.0,0.342639356851578,0.603521764278412,87.64,0.0680413842201233,0.0,-0.128971055150032,0.0,16.0,0.0,0.0,1.0,0.771728694438934,-0.0384424291551113,0.0,0.135508760809898,0.444444447755814,-0.0667934566736221,0.00644809007644653,0.0290477313101292,0.0453846454620361,0.0,0.0,11.9112310409546,0.0,0.0,74.0,219.600814819336,0.0,2.0,0.0,0.800000011920929,-280.805511474609,0.0,0.0,0.0,0.0,0.0,2.33481526374817,-30.8519954681396,8.71534633636475,16.0169982910156,16.0,7.18844223022461,0.0,53.8740577697754,2.02046179771423,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.77548861503601,334.27783203125,13.0,11.9989995956421,0.0,61.8308,427.444030761719,0.0,1.0,1.0,1.17987644672394,2.0,0.0,0.335278689861298,16.0889186859131,0.0,0.0,0.0,0.0259728021919727,0.272296249866486,0.0,0.0,28.3962001800537,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,0.0,120.519157409668,1.0,0.0,9.66562652587891,2.78099989891052,-140.033432006836,8.0,-17.6382617950439,0.0,5.0,0.0,0.0,21.0,0.0,0.0,0.0,12.3449354171753,1.0,1.14471423625946,16.0,7.33733558654785,78.0,10.09792137146,0.0,1.0,2.81981444358826,2.0,7.37670469284058,0.169000819325447,0.0,0.0,0.0,0.0,2.45847105979919,2.0,4.85138034820557,0.0,0.0,0.0,2.38110160827637,0.515207767486572,3.65645432472229,1.11561226844788,0.0,2.47248840332031,1.39513182640076,0.594486236572266,245.04399394989,32.5900001525879,1.29035663604736,-0.344522178173065,1.32307195663452,0.0,1.0,0.875813364982605,1.0,5.0,0.0,0.0,0.0,2.0,0.0,62.6446342468262,0.0,-23.76051902771,0.0,489.040008544922,0.0,556.814575195312,0.0,0.0,52.9384956359863,0.0,0.524790823459625,0.0,6.0,200.0,0.0240562614053488,-0.609764158725739,1.0,0.0665826052427292,-0.0768043696880341,0.0,3.0,0.0,14.1852769851685,0.0,0.0,0.0,0.0,0.0,0.314958333969116,0.0,0.0,416.575347900391,0.0,3.22259998321533,1.0,3.7098,1.0,448.0,0.0,2.0,109.132637023926,0.0,126.803230285645,0.0,14.0625,8.0,7.73092269897461,0.0,5.55765581130981,2.18682599067688,3.0,0.0,2.0,14.0625,4.42361116409302,0.25,2.0,5.55765595463138,0.0,0.117851130664349,0.0,10.4716148376465,4.42361111111111,0.0,2.94168281555176,0.0,34.716724395752,0.0,1.14297616481781,0.13072207570076,1.0,5.32543992996216,1.0,32.5599632263184,0.371570944786072,0.0,1.0,4.66975975036621,0.214541181921959,20.5679378509521,2.07367491722107,0.125,2.29582524299622,0.0,32.357250213623,2.94117164611816,0.0,0.0,1.57055389881134,0.0,30.3017807006836,1033.68347167969,16.0,4.09966707229614,0.820127427577972,36.5125350952148,5.01118803024292,0.0,1156.97143554688,0.0,2.0,1.55315864086151,0.160688877105713,0.425801187753677,1535.26586914062,27.0,0.0,0.0,0.22048357129097,0.218577459454536,1379.13293457031,0.188881888985634,2.33999991416931,0.0,0.0,25.122444152832,1160.30908203125,2.0,0.0,1.0,0.869277894496918,6.0,0.0,0.0,0.209290400147438,0.475209176540375,32.59,0.0680413842201233,0.0,-0.116025291383266,0.0,16.0,0.0,0.0,0.0,0.552154302597046,0.0543715469539165,0.0,0.175366476178169,0.5,-0.0209574215114117,10.3851509094238,0.033663671463728,-0.108340352773666,0.0,0.0,6.03879308700562,0.0,0.0,78.0,251.490249633789,0.0,0.0,0.0,1.0,-292.211181640625,0.0,0.0,0.0,2.0,0.0,1.79389321804047,-36.8061904907227,10.1191663742065,34.970157623291,16.0,7.49349641799927,0.0,54.237491607666,3.80239319801331,0.0,1.0,0.0,1.27788615226746,0.0,0.0,0.0,6.0,0.0,5.05009889602661,227.729736328125,9.0,11.9985237121582,1.0,68.5398,264.603393554688,0.0,1.0,1.0,1.20173704624176,4.0,0.0,1.20851135253906,16.1323051452637,0.0,0.0,0.111803397536278,0.0166666675359011,0.296468198299408,0.0,0.0,69.1766967773438,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.0,73.0170745849609,0.0,0.0,13.5456790924072,1.38499999046326,-107.540672302246,2.0,-11.6764345169067,0.0,5.0,1.0,0.0,20.0,0.0,0.0,0.0,11.3804693222046,0.0,0.0,16.0,7.75402021408081,78.0,3.86342787742615,0.0,0.0,0.0,2.0,6.73697376251221,0.112328507006168,1.31037068367004,0.0,0.0,0.0,0.0,0.0,5.2795991897583,0.0,0.0,0.0,0.0,0.552019000053406,4.08253812789917,0.627356469631195,0.0,3.06923675537109,0.695948123931885,0.835235416889191,202.155996322632,,1.78118598461151,-0.313738375902176,0.71141517162323,0.0,0.0,0.973315417766571,0.0,6.0,2.0,0.0,1.0,0.0,3.0,60.9665336608887,0.0,198.255828857422,0.0,784.049987792969,0.0,727.452453613281,0.0,0.0,51.6293411254883,0.0,0.299303561449051,0.0,6.0,261.0,0.0737416818737984,-0.440818876028061,2.0,0.0778678804636002,-0.0478627569973469,0.0,1.0,2.0,17.7181053161621,0.0,0.0,0.0,0.0,0.0,0.345432817935944,0.0,0.0,432.953094482422,0.0,-0.553399980068207,0.0,2.4918,1.0,485.0,0.0,1.0,170.939529418945,0.25,251.762359619141,1.78549027442932,12.4567470550537,10.0,13.8243103027344,0.0,6.07438039779663,0.89516818523407,5.0,0.0,4.0,12.4567474048443,3.76923084259033,0.0,4.0,6.07438016528926,0.0,0.117851130664349,0.0,8.92744255065918,3.76923076923077,0.0,2.18224716186523,0.0,34.8618965148926,0.0,0.0,0.123434118926525,3.0,5.30963277816772,1.0,17.7999401092529,0.512589752674103,0.0,2.0,3.80571627616882,0.161461070179939,18.3570995330811,2.18709993362427,0.117647058823529,2.52325201034546,0.0,24.3818283081055,1.79343962669373,0.0,0.0,1.60636961460114,0.0,22.7141990661621,899.238098144531,17.0,2.44252419471741,1.03550899028778,16.2432613372803,2.95225691795349,0.0,1001.50677490234,0.0,2.0,0.895008087158203,0.0660733282566071,0.420228838920593,1271.64916992188,31.0,0.0,0.0,0.175596728920937,0.329349189996719,1126.97546386719,0.127654105424881,2.11999988555908,0.0,0.0,34.2073287963867,779.963806152344,5.0,0.0,0.0,0.876565873622894,6.0,0.0,0.0,0.208152368664742,0.700696468353271,90.38,0.170103460550308,0.0,-0.0563267841935158,0.0,17.0,0.0,0.0,0.0,1.03199648857117,-0.0625165328383446,0.0,0.256364077329636,0.5,-0.0144907310605049,0.306251555681229,0.0566670894622803,0.0242915917187929,0.0,0.0,10.4635715484619,0.0,0.0,78.0,147.831893920898,0.0,0.0,0.0,1.0,-217.729095458984,0.0,0.0,1.0,0.0,0.0,6.93297576904297,-23.6403541564941,9.29199504852295,14.0094022750854,17.0,7.89757919311523,1.0,68.2351608276367,5.15374565124512,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.40272903442383,346.087738037109,8.0,11.994402885437,0.0,61.6778,509.723358154297,0.0,3.0,0.0,1.41004157066345,0.0,0.0,0.36455824971199,27.9889888763428,0.0,0.0,0.0,0.0304290316998959,0.212946712970734,0.0,0.0,57.1469993591309,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,21.9157752990723,0.0,0.0,3.35236835479736,-1.62999999523163,-16.1266078948975,5.0,-5.8804988861084,0.0,3.32192802429199,1.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,5.0,2.27005553245544,16.0,17.6485786437988,0.0,0.0,0.5,1.0,1.80209517478943,0.280659526586533,0.0,0.0,0.0,0.0,0.0,1.0,0.816496610641479,0.0,0.0,0.0,0.0,0.670615196228027,0.0,0.0608580633997917,0.0,0.0,0.0,0.91855525970459,68.0349988937378,46.3300018310547,0.0,-0.361449480056763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,106.601585388184,0.0,169.467727661133,0.0,80.0299987792969,0.0,228.546630859375,0.0,0.0,42.3590545654297,0.0,0.227184921503067,1.0,0.0,19.0,0.0,-0.167172819375992,0.0,0.0,-0.0609588585793972,0.0,0.0,0.0,7.51724195480347,0.0,0.0,0.0,0.0,0.0,0.329596936702728,0.0,0.0,203.989273071289,0.0,-1.19690001010895,0.0,-1.0517,0.0,18.0,0.0,0.0,74.5509033203125,0.0,54.8578872680664,0.0,5.0,3.0,7.27583646774292,1.0,2.25,0.40824830532074,0.0,0.0,3.0,5.0,4.0,0.0,3.0,2.25,0.0,0.0,0.0,3.01016235351562,4.0,0.0,0.0,0.0,10.5227575302124,0.0,0.0,0.34322190284729,1.0,1.19931364059448,0.0,6.49444532394409,0.52996438741684,0.0,0.0,0.770878255367279,0.391211211681366,5.02445030212402,1.31148397922516,0.25,0.166267320513725,0.0,4.88583660125732,0.40824830532074,0.0,0.0,0.0,0.0,2.88555788993835,117.620849609375,4.0,0.0,0.0,0.0,0.0,0.0,103.590843200684,0.0,1.0,0.264892220497131,0.0790164470672607,0.0,90.324577331543,11.0,0.0,0.0,0.0,0.14732925593853,32.3028564453125,0.275110989809036,1.35000002384186,0.0,0.0,3.14703345298767,0.0,3.0,0.0,0.0,0.65677809715271,0.0,0.0,0.0,0.195165738463402,0.772815048694611,46.33,0.0,0.0,-0.13063557446003,0.0,4.0,0.0,1.0,0.0,0.568671822547913,0.0570457205176353,0.0,0.0,0.333333343267441,-0.023993007838726,1.43256962299347,0.0754233077168465,0.0,0.0,0.0,1.77599203586578,0.0,0.0,16.0,70.5615615844727,0.0,1.0,0.0,0.5,-51.9223480224609,0.0,0.0,0.0,0.0,0.0,0.0,-18.9332637786865,6.00500297546387,16.0059242248535,4.0,0.0,0.0,7.11638498306274,11.956883430481,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32037377357483,240.029296875,4.0,11.9889097213745,0.0,18.0144,176.624282836914,0.0,1.0,0.0,1.5301765203476,0.0,0.0,0.149071201682091,23.4257907867432,0.0,0.0,0.0,0.0,0.384911775588989,0.0,0.0,19.7747001647949,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.0,13.9867296218872,0.0,0.0,10.3372087478638,1.31500005722046,-11.6546230316162,10.0,-2.38263535499573,0.0,4.32192802429199,1.0,0.0,8.0,0.0,0.0,0.0,7.81999111175537,0.0,0.125,10.0,4.80806064605713,36.0,5.21629667282104,0.0,0.0,3.65134453773499,6.0,3.38962864875793,0.0502981953322887,0.0,0.0,0.0,0.0,0.0,2.0,2.10095357894897,0.0,0.0,0.0,0.0,0.508279800415039,1.24950933456421,0.182574182748795,0.0,0.901047587394714,0.193649172782898,0.862501442432404,124.101997375488,29.2600002288818,0.27629292011261,-0.268398106098175,0.220386534929276,0.0,0.0,0.144337564706802,0.0,0.0,6.0,0.0,0.0,0.0,4.0,18.113245010376,0.0,338.610992431641,0.0,751.02001953125,0.0,339.381713867188,0.0,0.0,20.810619354248,0.0,0.0843147113919258,1.0,0.0,105.0,0.0,-0.0702563151717186,0.0,0.0,-0.0143629871308804,0.0,0.0,0.0,21.8641395568848,0.0,0.0,0.0,0.0,0.0,0.436134308576584,0.0,0.0,389.179260253906,0.0,-1.6085000038147,0.0,1.7623,0.0,149.0,0.0,4.0,151.900451660156,0.0,126.57300567627,0.0,10.0,8.0,6.09337377548218,1.0,7.11111116409302,0.288675129413605,0.0,0.0,2.0,10.0,7.0,0.0,2.0,7.11111111111111,0.0,0.0,0.0,7.26720476150513,7.0,0.0,0.0,0.0,29.6158599853516,0.0,0.0,0.0444723255932331,1.0,4.30486822128296,0.0,10.7199764251709,0.353635787963867,4.0,0.0,2.74307560920715,0.188743650913239,9.69235897064209,1.95108234882355,0.666666666666667,1.5977611541748,0.0,9.66474056243896,0.40824830532074,0.0,0.0,0.834212124347687,0.0,8.66474056243896,453.650329589844,9.0,0.433012694120407,0.564294874668121,7.66474103927612,0.492799282073975,0.0,437.847290039062,0.0,6.0,0.808334946632385,0.0781966373324394,0.21401558816433,433.594543457031,30.0,0.0,0.0,0.111803397536278,0.299794793128967,374.223999023438,0.164783552289009,2.11999988555908,0.0,0.0,22.4874153137207,307.020416259766,2.0,0.0,0.0,0.955527663230896,0.0,0.0,0.0,0.053813599050045,0.915685296058655,29.26,0.0,0.0,-0.0235660187900066,0.0,9.0,0.0,0.0,0.0,0.763006567955017,-0.00540859717875719,0.0,0.0,0.5,0.0014878319343552,2.58727216720581,0.0367320366203785,0.000510912039317191,0.0,0.0,7.57779121398926,0.0,0.0,36.0,34.340747833252,0.0,0.0,0.0,1.0,-28.6148719787598,0.0,0.0,0.0,0.0,0.0,6.12046384811401,-5.84993696212769,8.05663394927979,14.0040817260742,9.0,0.0,0.0,44.7757720947266,3.65993118286133,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.15499305725098,372.951751708984,2.0,11.8900003433228,0.0,45.5764,310.766845703125,0.0,1.0,0.0,1.29804992675781,4.0,0.0,0.129099443554878,14.9606828689575,0.0,0.0,0.0,0.0,0.322016716003418,0.0,0.0,41.0503005981445,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,60.1136245727539,0.0,0.0,3.16481924057007,0.570999979972839,-51.6179046630859,6.0,-11.3790864944458,0.0,3.58496260643005,0.0,0.0,4.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,6.0,2.64273452758789,22.0,12.8959312438965,0.0,0.0,0.0,1.0,2.48803377151489,0.304435521364212,0.0,1.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.609309792518616,0.0,0.437030732631683,0.0,0.0,0.0,0.640151858329773,126.925996780396,37.2999992370605,0.0,-0.328706383705139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,126.630653381348,0.0,-140.261764526367,0.0,19.0400009155273,0.0,243.543807983398,0.0,0.0,55.4252815246582,0.0,0.747263312339783,0.0,0.0,24.0,0.0,-0.641654312610626,0.0,0.0,-0.141451686620712,0.0,0.0,1.0,3.98441410064697,0.0,0.5,0.0,0.0,0.0,0.252230882644653,0.0,0.0,156.997695922852,0.0,0.965200006961823,0.0,-0.46,1.0,29.0,0.0,1.0,20.331413269043,0.0,17.4580211639404,0.0,6.0,3.0,4.34109354019165,0.0,2.22222232818604,0.666666686534882,0.0,0.0,1.0,6.0,3.0,0.0,2.0,2.22222222222222,0.0,0.333333343267441,0.0,4.200599193573,3.0,0.0,1.0,0.0,10.8175859451294,0.0,0.0,0.446466863155365,0.0,2.0257134437561,1.0,22.9744453430176,0.3725506067276,0.0,1.0,1.73519885540009,0.191932216286659,9.56765842437744,0.607430815696716,0.2,0.560031235218048,0.0,19.0548820495605,1.33333337306976,0.0,0.0,0.0,0.0,15.7279424667358,210.162460327148,5.0,0.0,0.0,0.0,0.0,0.0,200.022796630859,0.0,1.0,0.506941020488739,0.16018009185791,0.0,194.496383666992,8.0,0.0,0.0,0.0,0.235915765166283,98.8671493530273,0.354477733373642,1.24000000953674,0.0,0.0,2.59289240837097,0.0,2.0,0.0,0.0,0.553533136844635,0.0,0.0,0.0,0.332954734563828,0.252736687660217,40.13,0.0,0.0,-0.10978115350008,0.0,5.0,0.0,0.0,0.0,0.217018008232117,-0.157440677285194,0.0,0.0,0.333333343267441,0.100744463503361,0.931611061096191,0.0539634749293327,0.0,0.0,0.0,2.05044746398926,0.0,0.0,22.0,211.945053100586,0.0,1.0,0.0,0.5,-181.991348266602,0.0,0.0,0.0,2.0,0.0,0.0,-40.1197090148926,8.18281364440918,34.9701538085938,5.0,0.0,0.0,6.38910913467407,8.33858966827393,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.07099580764771,71.6832885742188,3.0,11.998706817627,0.0,21.1875,61.5524559020996,0.0,1.0,1.0,1.23409128189087,2.0,0.0,0.423858374357224,15.305570602417,0.0,0.0,0.0,0.067763090133667,0.382776528596878,0.0,0.0,22.619499206543,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,0.0,251.418197631836,0.0,0.0,36.5926856994629,2.26399993896484,-1390.25280761719,4.0,-64.0030975341797,1.31037068367004,6.88264322280884,0.0,0.0,115.0,0.0,0.0,0.0,43.6701164245605,6.0,4.86904907226562,59.0,27.730884552002,314.0,0.373246014118195,0.0,4.0,11.3853521347046,5.0,26.2581615447998,0.300965428352356,0.25,0.0,1.0,0.0,31.4605026245117,10.0,23.0372104644775,0.0,1.12468266487122,0.0,1.52262949943542,0.425834864377975,17.5672569274902,5.65123605728149,0.0,14.4076108932495,7.33929777145386,0.936795651912689,764.488981246948,,10.5255298614502,-0.392637997865677,9.17217445373535,0.0,0.0,7.58908414840698,1.0,10.0,4.0,0.0,3.0,0.0,5.0,229.656967163086,0.0,622.504028320312,0.0,11219.16015625,0.0,6003.3349609375,0.0,0.0255155190825462,102.189338684082,0.0,0.213307291269302,2.0,6.0,1949.0,0.15311436355114,-1.17951309680939,1.0,0.288151621818542,-0.0543012730777264,0.0,6.0,8.0,78.5640029907227,0.0,3.25471925735474,0.0,0.0,0.0,0.325121074914932,4.34366083145142,0.0,856.007202148438,0.0,-1.02199995517731,0.0,3.79210000000001,4.0,13890.0,0.0,12.0,927.248474121094,0.0,5127.35302734375,0.0,50.0065498352051,21.0,46.9401969909668,0.0,21.3266181945801,5.35378885269165,0.0,0.0,15.0,50.0065507684555,10.9301128387451,0.144337564706802,15.0,21.3266183793572,0.0,1.97828781604767,0.0,35.3467788696289,10.9301123730545,0.0833333358168602,0.0,0.0,128.377990722656,0.0,4.51917362213135,0.211535915732384,7.0,19.7898139953613,8.0,69.7335815429688,0.416415899991989,4.0,7.0,16.1167888641357,0.229514375329018,70.0029449462891,8.39854717254639,0.0793650793650794,11.8547830581665,0.0,106.564834594727,13.6870145797729,0.0,0.0,7.91240072250366,0.0,132.407928466797,4639.70068359375,63.0,20.7300090789795,5.23556709289551,139.094329833984,32.1286849975586,2.0,5550.14892578125,0.0,5.0,3.70548009872437,0.101262867450714,3.19531607627869,8151.9091796875,117.0,0.0,0.0,1.83800458908081,0.251917064189911,9528.9716796875,0.0467664711177349,4.42999982833862,0.0,0.0,327.532012939453,9738.9296875,14.0,0.0,4.0,0.788464069366455,6.0,0.0680413842201233,0.0,1.57845425605774,0.78669273853302,221.35,0.42017012834549,1.0,-0.67102986574173,0.0,63.0,0.0,6.0,4.0,4.3501296043396,-0.0665315091609955,0.0,1.0168741941452,0.428571432828903,-0.17443685233593,1.04448401927948,0.0398248285055161,0.328104496002197,0.0,0.0,24.4886569976807,0.0,0.0,314.0,231.580078125,0.0,3.0,0.0,0.75,-1280.55517578125,0.0,0.0,1.0,0.0,0.0,7.36364269256592,-58.9529457092285,12.0744886398315,16.00905418396,63.0,31.4953594207764,0.0,1126.22766113281,0.0338270775973797,0.0,1.0,0.333333343267441,1.38504493236542,0.0,0.0,0.0,6.0,0.0,4.27695894241333,854.084106445312,26.0,11.9882774353027,0.0,212.296,4722.77978515625,0.0,6.0,5.0,1.16737186908722,0.0,0.0,2.74674010276794,43.2363891601562,0.0,0.0,0.0416666679084301,0.608193039894104,0.0708436220884323,0.0,0.0,222.723495483398,0.00850517302751541,0.0,0.0,20.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.0,61.5127487182617,0.0,0.0,10.9507369995117,1.92400002479553,-72.4032516479492,0.0,-10.7691812515259,0.0,5.0,0.0,0.0,28.0,0.0,0.0,0.0,11.2840929031372,2.0,0.25,16.0,7.68154048919678,90.0,11.8592891693115,0.0,0.0,1.69010984897614,0.0,7.23468542098999,0.15652559697628,0.25,0.0,0.0,0.0,4.32634162902832,2.0,6.49244403839111,0.0,0.63245552778244,0.0,0.0,0.50673496723175,5.69810485839844,1.256875872612,0.0,4.6434006690979,1.87188005447388,0.801937937736511,200.159996032715,52.0099983215332,3.21870398521423,-0.278252393007278,2.27084279060364,0.0,0.0,2.16280579566956,0.0,6.0,0.0,0.0,2.0,0.0,0.0,88.0038604736328,0.0,142.391372680664,0.0,660.039978027344,0.0,505.067932128906,0.0,0.0279508493840694,43.6199150085449,0.0,0.334080725908279,1.0,11.0,193.0,0.109435893595219,-0.393227934837341,0.0,0.176788255572319,-0.0584882944822311,0.0,3.0,0.0,17.078483581543,0.0,0.0,0.0,0.0,0.0,0.135150164365768,0.0,0.0,341.094482421875,0.0,0.273499995470047,0.0,1.8425,1.0,379.0,0.0,1.0,122.612655639648,0.0,144.320571899414,0.577350258827209,11.1111106872559,7.0,7.94805383682251,0.5,4.03292179107666,1.21379792690277,4.0,0.0,2.0,11.1111111111111,1.67521369457245,0.0,3.0,4.03292181069959,0.0,0.447758078575134,0.0,9.20382785797119,1.67521367521368,0.0,7.73231601715088,0.0,33.5215148925781,0.0,0.0,0.205090194940567,2.0,5.15892505645752,1.0,17.4399528503418,0.501473188400269,0.0,2.0,4.01978397369385,0.319233357906342,19.3294811248779,3.49584054946899,0.0,2.98564219474792,0.0,29.2432613372803,3.27664303779602,0.0,0.0,2.21493148803711,0.0,30.1604080200195,1157.70361328125,18.0,5.67562961578369,1.45376932621002,24.855655670166,8.51816654205322,0.0,1407.697265625,0.0,0.0,0.18037785589695,0.0164717547595501,0.826461315155029,2111.23706054688,28.0,0.0,0.0,0.454105347394943,0.248221173882484,2054.01171875,0.160922482609749,2.33999991416931,0.0,0.0,27.3732929229736,1542.21044921875,4.0,0.0,0.0,0.794909834861755,10.0,0.0785674229264259,0.0,0.212462276220322,0.665919303894043,57.46,0.376550942659378,0.0,-0.167562410235405,0.0,18.0,0.0,0.0,0.0,0.783816754817963,0.0983444154262543,0.0,0.696713507175446,0.428571432828903,-0.054496880620718,0.0748022496700287,0.0431665256619453,0.027548449113965,0.0,0.0,7.2745189666748,0.0,0.0,90.0,143.353485107422,0.0,0.0,0.0,0.75,-168.733459472656,0.0,0.0,1.0,0.0,0.0,2.94168281555176,-25.0972309112549,10.481333732605,14.0089292526245,18.0,8.61478137969971,1.0,42.9111404418945,2.98322534561157,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,5.83775043487549,285.744873046875,14.0,11.994384765625,0.0,63.1624,336.33447265625,0.0,2.0,0.0,1.14335834980011,0.0,0.0,0.567162871360779,18.52268409729,0.0,0.0,0.0,0.138828083872795,0.23630228638649,0.0,0.0,66.6917037963867,0.0,0.0,0.0,6.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0,64.4278793334961,0.0,0.0,5.47682905197144,1.86699998378754,-31.8993988037109,1.0,-6.55822277069092,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.81999111175537,1.0,0.0,8.0,3.9318516254425,34.0,23.7192344665527,0.0,0.0,0.0,1.0,2.91228413581848,0.116603851318359,0.0,0.0,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.563321828842163,1.59538793563843,0.269713371992111,0.0,1.10517168045044,0.272154480218887,0.591533064842224,119.529996871948,0.0,0.348461717367172,-0.210813507437706,0.179808929562569,0.0,0.0,0.144337564706802,0.0,5.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,-5.92949438095093,0.0,169.009994506836,0.0,176.268081665039,0.0,0.0,29.0471210479736,0.0,0.508327662944794,0.0,6.0,60.0,0.0320750139653683,-0.251682132482529,0.0,0.0226804614067078,-0.0517435260117054,0.0,1.0,0.0,8.07244873046875,0.0,0.0,0.0,0.0,0.0,0.119831286370754,0.0,0.0,356.012359619141,0.0,1.96370005607605,0.0,2.4254,0.0,64.0,0.0,1.0,62.3169097900391,0.0,30.8542175292969,0.0,6.125,5.0,3.7829110622406,0.0,3.11111116409302,0.20412415266037,5.0,0.0,0.0,6.125,1.79999995231628,0.0,0.0,3.11111111111111,0.0,0.0,0.0,5.22775173187256,1.8,0.0,0.0,0.0,19.1675510406494,0.0,0.0,0.0,0.0,3.06602072715759,0.0,15.7127532958984,0.468856483697891,0.0,0.0,1.88649046421051,0.31623438000679,9.95173740386963,1.73196160793304,0.125,1.3057347536087,0.0,10.9517374038696,0.492799282073975,0.0,0.0,0.745271801948547,0.0,10.9034748077393,405.990844726562,8.0,0.594861328601837,0.425320863723755,6.90347480773926,0.492799282073975,0.0,422.194244384766,0.0,1.0,0.217355266213417,0.0396863333880901,0.134448006749153,472.745483398438,15.0,0.0,0.0,0.0514344498515129,0.233059465885162,342.472320556641,0.149595350027084,2.11999988555908,0.0,0.0,7.25269031524658,126.100547790527,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0492447726428509,0.491672337055206,0.0,0.102062076330185,0.0,-0.0244551729410887,0.0,8.0,0.0,0.0,0.0,0.24343578517437,-0.00094050879124552,0.0,0.0721687823534012,0.400000005960464,0.000690620683599263,3.85611772537231,0.0298466775566339,7.97899265307933e-05,0.0,0.0,3.52751231193542,0.0,0.0,34.0,180.970916748047,0.0,0.0,0.0,0.666666686534882,-89.6019439697266,0.0,0.0,0.0,1.0,0.0,7.73231601715088,-18.4213352203369,8.47887992858887,34.9693794250488,8.0,3.96540641784668,0.0,14.0574550628662,0.508093774318695,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.55999898910522,175.041427612305,6.0,11.9985513687134,0.0,35.999,86.666145324707,0.0,0.0,0.0,1.15200960636139,0.0,0.0,0.117851130664349,10.6257858276367,0.0,0.0,0.0,0.0,0.339970588684082,0.0,0.0,40.0634994506836,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,33.21826171875,0.0,,6.45843505859375,0.926999986171722,-19.8003387451172,0.0,-3.40790414810181,0.0,4.0,1.0,,7.0,0.0,,0.0,5.98312759399414,1.0,0.0,8.0,3.78769373893738,36.0,10.8195085525513,,0.0,1.63299322128296,0.0,3.3650438785553,0.099439449608326,0.0,0.0,0.0,,1.0,1.0,2.30453038215637,,0.0,,0.0,0.544404447078705,1.4267463684082,0.303561210632324,,1.30473780632019,0.239411175251007,0.536174178123474,98.0839977264404,26.0200004577637,0.333333343267441,-0.302466452121735,0.286372244358063,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,,0.0,21.3235607147217,0.0,140.078536987305,,233.009994506836,0.0,200.957458496094,,0.0,24.3260898590088,,0.292253732681274,,6.0,58.0,0.0277777779847383,-0.17420306801796,,0.0438152849674225,-0.0299826879054308,,2.0,0.0,9.17886257171631,,0.0,,0.0,,0.137001171708107,0.0,,315.814971923828,0.0,0.65310001373291,0.0,1.5772,0.0,62.0,,1.0,80.4441375732422,0.0,47.9501647949219,0.0,6.125,5.0,4.79335832595825,0.0,2.51999998092651,0.577350258827209,4.0,,1.0,6.125,1.79999995231628,0.0,1.0,2.52,,0.0,,4.88675117492676,1.8,0.0,0.333333343267441,,19.4211368560791,,0.0,0.0632486566901207,1.0,2.61004233360291,0.0,8.35998821258545,0.452304154634476,0.0,0.0,1.91068363189697,0.249953776597977,8.16618537902832,1.6143102645874,0.0,1.07735025882721,0.0,10.3323707580566,0.816496610641479,0.0,,0.566452920436859,0.0,7.33237028121948,381.779815673828,8.0,0.760079681873322,0.414672315120697,2.16618514060974,1.13807117938995,0.0,402.901947021484,,0.0,0.100125998258591,0.015503135509789,0.087630569934845,478.589752197266,17.0,,,0.0,0.3009073138237,320.166900634766,0.208197668194771,2.11999988555908,,0.0,8.29491806030273,85.6713714599609,1.0,0.0,0.0,0.936751365661621,6.0,0.0,,0.0168173983693123,0.707746267318726,26.02,0.0833333358168602,0.0,-0.00572856608778238,,8.0,0.0,0.0,,0.421864807605743,-0.0038037549238652,,0.16666667163372,0.400000005960464,-0.000120649856398813,0.426539599895477,0.0421718917787075,0.00435938173905015,,0.0,4.74399900436401,,,36.0,98.5299987792969,,,,0.666666686534882,-58.7305679321289,,,,0.0,0.0,3.30192732810974,-10.1083192825317,7.63714265823364,14.003077507019,8.0,5.65685415267944,,15.5201473236084,4.76235485076904,0.0,1.0,0.0,0.0,,0.0,,6.0,,5.48577499389648,238.608551025391,7.0,11.8500003814697,0.0,35.5914,142.22688293457,,1.0,,1.13370978832245,0.0,,0.262891709804535,14.2177696228027,,,0.0,0.0,0.507396936416626,,0.0,38.7876014709473,0.0,,,4.0,,,0.0,
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.0,151.888229370117,0.0,0.0,13.9979791641235,1.34500002861023,-364.690582275391,9.0,-34.4512100219727,0.0,5.39231729507446,0.0,0.0,21.0,0.0,0.0,0.0,15.8804693222046,0.0,0.0,21.0,9.75983905792236,98.0,3.52914094924927,0.0,0.0,0.0,9.0,9.66361618041992,0.422291845083237,1.19055080413818,0.0,0.0,0.0,0.0,0.0,5.41651582717896,0.0,1.21644043922424,0.0,0.0,0.588961064815521,4.00667381286621,0.543943524360657,0.0,2.9625608921051,0.640296638011932,0.540166974067688,289.155993461609,107.589996337891,1.67722547054291,-0.348503947257996,0.551119387149811,0.0,0.0,1.36354494094849,1.0,0.0,7.0,0.0,1.0,0.0,4.0,169.820938110352,0.0,123.785049438477,0.0,1180.09997558594,0.0,1480.28295898438,0.0,0.0559016987681389,89.9509735107422,0.0,0.399609208106995,1.0,0.0,444.0,0.0645284727215767,-0.959479987621307,1.0,0.0581285208463669,-0.0906391590833664,0.0,0.0,0.0,27.6799335479736,0.0,0.0,0.0,0.0,0.0,0.401924192905426,0.0,0.0,446.695007324219,0.0,-0.522899985313416,0.0,1.5092,2.0,1197.0,0.0,4.0,228.203689575195,0.0909090936183929,547.927490234375,1.27060055732727,19.0476188659668,14.0,21.0049953460693,0.365148365497589,9.20918369293213,2.66583180427551,0.0,0.0,5.0,19.047619047619,9.58579921722412,0.353553384542465,6.0,9.20918367346939,0.0,0.0,0.0,11.4252815246582,9.58579881656805,0.0,0.598408460617065,0.0,41.1020660400391,0.0,0.531329274177551,0.275452613830566,5.0,6.50804281234741,3.0,28.4405288696289,0.412127763032913,1.0,5.0,4.6284875869751,0.245282605290413,24.9331035614014,3.43346071243286,0.428571428571429,2.70034766197205,0.0,38.0726661682129,2.19603204727173,0.0,0.0,1.7373263835907,0.0,25.7217102050781,964.361877441406,21.0,2.64943552017212,1.01635885238647,25.2930908203125,3.03774213790894,0.0,1051.25830078125,0.0,9.0,1.60832858085632,0.114897198975086,0.560745537281036,1306.33959960938,40.0,0.0,0.0,0.362473607063293,0.229865148663521,1065.79455566406,0.167336493730545,1.57000005245209,0.0,0.0,50.6773529052734,1032.16345214844,7.0,0.0,1.0,0.724547386169434,0.0,0.117851130664349,0.0,0.617892742156982,0.600390791893005,113.04,0.16666667163372,2.0,-0.349193751811981,0.0,21.0,0.0,0.0,0.0,1.44156575202942,0.0281930826604366,0.0,0.165963649749756,0.5,0.115501619875431,0.273424416780472,0.0552629381418228,-0.260361552238464,0.0,0.0,8.95618915557861,0.0,0.0,98.0,246.365447998047,0.0,0.0,0.0,1.0,-591.53466796875,0.0,0.0,2.0,3.0,0.0,6.35985279083252,-55.880485534668,8.80393695831299,19.001256942749,21.0,5.5662636756897,2.0,114.132606506348,0.0,0.0,1.0,0.0,1.138267993927,0.0,0.0,0.0,5.0,0.0,3.13346838951111,370.150482177734,7.0,11.9974336624146,0.0,70.3366,888.748229980469,0.0,5.0,1.0,1.40301299095154,5.0,0.0,0.504339337348938,34.070484161377,0.0,0.0,0.0190900880843401,0.0,0.14510703086853,3.0,0.0,64.0654983520508,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,63.3832550048828,0.0,0.0,3.0177264213562,2.81100010871887,-32.4113922119141,6.0,-8.15377616882324,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,6.0,2.56066012382507,24.0,20.0443077087402,0.0,0.0,0.0,1.0,2.91421365737915,0.313979119062424,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.706574320793152,0.0,1.54629719257355,0.0,0.0,0.584445416927338,0.600801587104797,165.833995819092,0.0,0.0,-0.167204841971397,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,-187.998275756836,0.0,19.0400009155273,0.0,140.235794067383,0.0,0.0,32.2621612548828,0.0,0.842758417129517,0.0,0.0,24.0,0.0,-0.430949360132217,0.0,0.0,-0.108414486050606,0.0,0.0,0.0,3.86641407012939,0.0,0.0,0.0,0.0,0.0,0.419664859771729,0.0,0.0,274.243103027344,0.0,2.44409990310669,0.0,2.5954,0.0,28.0,0.0,2.0,11.8260259628296,0.0,6.04730606079102,0.0,6.0,3.0,0.693899273872375,0.0,1.63265311717987,1.56066012382507,0.0,0.0,0.0,6.0,5.33333349227905,0.353553384542465,0.0,1.63265306122449,0.0,0.0,0.0,5.74268054962158,5.33333333333333,0.0,0.0,0.0,13.5735864639282,0.0,0.0,0.0,0.0,2.85617733001709,0.0,36.8510131835938,0.701116681098938,0.0,0.0,3.53213882446289,0.292994409799576,12.8069496154785,0.884176909923553,0.2,1.36370599269867,0.0,37.9452095031738,1.06066012382507,0.0,0.0,0.0,0.0,26.1382598876953,378.140472412109,5.0,0.353553384542465,0.0,0.0,0.0,0.0,374.143127441406,0.0,1.0,0.705259799957275,0.233705684542656,0.0,400.327880859375,8.0,0.0,0.0,0.0,0.104974940419197,128.86604309082,0.558782637119293,1.24000000953674,0.0,0.0,2.89375042915344,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.190266981720924,0.157241567969322,0.0,0.0,0.0,-0.0728515684604645,0.0,5.0,0.0,0.0,0.0,0.0804063826799393,-0.0749565586447716,0.0,0.0,0.333333343267441,0.0526746362447739,5.97362470626831,0.00922624487429857,0.0,0.0,0.0,1.42828965187073,0.0,0.0,24.0,231.120681762695,0.0,0.0,0.0,0.5,-118.18489074707,0.0,0.0,0.0,4.0,0.0,0.0,-29.7319259643555,10.7188091278076,34.9720077514648,5.0,0.0,0.0,6.80212163925171,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0832462310791,43.1224174499512,0.0,11.998706817627,0.0,31.01,22.050895690918,0.0,0.0,0.0,1.82735586166382,2.0,0.0,2.09263730049133,2.53023409843445,0.0,0.0,0.515432417392731,0.0,0.326859712600708,0.0,0.0,31.2667999267578,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,70.8231887817383,0.0,0.0,3.40789270401001,2.09899997711182,-25.1052474975586,5.0,-9.7576732635498,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,5.0,2.41421365737915,14.0,36.1017227172852,0.0,0.0,0.0,1.0,1.35355341434479,0.087548516690731,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.497304528951645,0.353553384542465,0.0,0.0,0.0,0.0,0.922166585922241,106.938997268677,0.0,0.0,-0.1925930082798,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,4.51829767227173,0.0,44.0200004577637,0.0,134.214263916016,0.0,0.0,36.8500061035156,0.0,0.49403327703476,0.0,0.0,24.0,0.0,-0.175123825669289,0.0,0.0,-0.0680654942989349,0.0,0.0,0.0,5.21282815933228,0.0,0.0,0.0,0.0,0.0,0.249254256486893,0.0,0.0,378.625305175781,0.0,1.51820003986359,0.0,1.9777,1.0,20.0,0.0,1.0,72.5339279174805,0.0,25.7116680145264,0.0,5.0,4.0,4.19467163085938,0.0,4.0,0.0,0.0,0.0,0.0,5.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,4.12959432601929,4.0,0.0,0.0,0.0,12.3071718215942,0.0,0.0,0.0,0.0,2.19801902770996,0.0,20.4255065917969,0.434697031974792,0.0,0.0,1.0765768289566,0.220146894454956,7.90347480773926,0.750237047672272,0.25,0.534522473812103,0.0,6.90347480773926,0.0,0.0,0.0,0.303045749664307,0.0,5.90347480773926,206.063125610352,4.0,0.0,0.0,8.71275329589844,0.0,0.0,174.897933959961,0.0,1.0,0.279278516769409,0.0819505006074905,0.0,125.042137145996,9.0,0.0,0.0,0.0,0.273426949977875,74.689338684082,0.231378927826881,1.57000005245209,0.0,0.0,2.65810132026672,28.1061096191406,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0772592276334763,0.50596672296524,0.0,0.0,0.0,-0.0332078598439693,0.0,4.0,0.0,2.0,0.0,0.179353967308998,0.0113530382514,0.0,0.0,0.5,-0.0365978591144085,2.30493116378784,0.0292602945119143,0.0198230687528849,0.0,0.0,2.37837719917297,0.0,0.0,14.0,187.053497314453,0.0,0.0,0.0,1.0,-66.3063125610352,0.0,0.0,0.0,2.0,0.0,2.38110160827637,-25.7713184356689,7.11486625671387,34.9701538085938,4.0,0.0,0.0,6.56432390213013,11.6038112640381,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.25948715209961,191.571792602539,2.0,11.9986352920532,0.0,25.713,67.9079513549805,0.0,0.0,0.0,1.18125581741333,3.0,0.0,0.0,11.0786876678467,0.0,0.0,0.0,0.0,0.476484477519989,0.0,0.0,25.2765998840332,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,666.335510253906,0.0,0.0,31.857816696167,-2.71399998664856,-3838.75756835938,3.0,-133.571151733398,0.0,6.85798120498657,2.0,0.0,110.0,0.0,0.0,0.0,42.8607139587402,6.0,0.0,58.0,26.7500953674316,326.0,1.57106566429138,0.0,0.0,0.0,9.0,28.9362106323242,0.315780818462372,1.29482793807983,4.0,2.0,0.0,0.0,0.0,21.4594135284424,0.0,0.0,0.0,0.0,0.533556938171387,17.9481086730957,4.7367959022522,0.0,15.1876564025879,5.80765914916992,0.917803466320038,852.645988464355,426.420013427734,10.9210119247437,-0.359703570604324,7.16057634353638,0.0,0.0,9.35339832305908,0.0,26.0,0.0,0.0,0.0,0.0,0.0,307.000854492188,0.0,-255.235855102539,4.0,4263.259765625,0.0,5955.8828125,0.0,0.0,174.873718261719,0.0,0.623442113399506,0.0,24.0,2634.0,0.125863581895828,-3.59164881706238,2.0,0.275738030672073,-0.124972902238369,0.0,14.0,0.0,54.0569686889648,0.0,10.797119140625,0.0,0.0,0.0,0.49057748913765,0.0,0.0,726.827453613281,0.0,-4.57040023803711,0.0,5.1616,0.0,17325.0,0.0,0.0,402.465423583984,0.0476190485060215,2318.6025390625,0.868474066257477,47.478458404541,27.0,47.2182502746582,0.0,17.8752002716064,8.81057643890381,10.0,0.0,18.0,47.4784580498866,10.52734375,1.15470051765442,22.0,17.8752,0.0,2.54207372665405,0.0,30.2115345001221,10.52734375,0.524377405643463,0.0,0.0,103.355033874512,0.0,0.0,0.29695537686348,6.0,18.6347312927246,6.0,97.0624465942383,0.572437822818756,0.0,8.0,15.2974863052368,0.21323125064373,103.401390075684,6.79308223724365,0.142857142857143,10.2356443405151,0.0,131.952713012695,14.4179229736328,0.0,0.0,7.05727195739746,0.0,144.746276855469,5111.92529296875,63.0,21.3481788635254,5.0102219581604,158.181365966797,32.1558609008789,2.0,6165.72900390625,0.0,9.0,2.78673362731934,0.0874740928411484,3.15249872207642,9326.4580078125,82.0,0.0,0.0,2.10343360900879,0.27447098493576,10151.154296875,0.0515727698802948,2.11999988555908,0.0,0.0,232.349670410156,9572.197265625,20.0,0.0,0.0,0.703044652938843,24.0,0.0,0.0,1.35550630092621,0.376557916402817,437.74,0.33791571855545,0.0,-0.485535621643066,0.0,63.0,0.0,2.0,0.0,2.16934943199158,-0.0484974086284637,0.0,0.937020421028137,0.481481492519379,-0.193183839321136,20.8885555267334,0.0441787131130695,-0.0436845421791077,0.0,8.0,22.2780017852783,0.0,0.0,326.0,644.532043457031,0.0,10.0,0.0,0.928571403026581,-3713.14819335938,0.0,0.0,2.0,0.0,0.0,9.36526298522949,-129.20051574707,12.9253206253052,31.9753131866455,63.0,37.7282447814941,0.0,685.941467285156,0.0518466047942638,0.0,1.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,5.71229553222656,389.296203613281,58.0,11.9989995956421,0.0,199.1444,2242.73486328125,0.0,10.0,6.0,1.59657227993011,0.0,0.0,2.83245873451233,45.6732063293457,0.0,0.0,0.129261121153831,0.539522230625153,0.0622641332447529,0.0,0.0,217.592407226562,0.0402007550001144,0.0,0.0,26.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,105.734504699707,0.0,0.0,19.3900165557861,2.9760000705719,-114.906677246094,3.0,-5.43658304214478,0.0,5.24792766571045,0.0,0.0,26.0,0.0,0.0,0.0,13.8280630111694,2.0,0.908560276031494,19.0,9.05855083465576,94.0,1.72687411308289,0.0,0.0,6.56572437286377,4.0,8.28534698486328,0.0312850810587406,0.0,0.0,0.0,0.0,3.11060929298401,4.0,6.33510780334473,0.0,0.0,0.0,0.0,0.615303099155426,4.65260648727417,1.37668943405151,0.0,3.58629703521729,1.26497995853424,0.671857893466949,232.200994491577,6.48000001907349,2.48700189590454,-0.319627434015274,1.19495368003845,0.0,0.0,1.60180592536926,0.0,10.0,1.0,0.0,0.0,0.0,1.0,13.3714036941528,0.0,246.086318969727,0.0,1422.02001953125,0.0,651.045715332031,0.0,0.0,28.2522621154785,0.0,0.294612258672714,2.0,12.0,364.0,0.0555555559694767,-0.320169031620026,0.0,0.0641289129853249,-0.0151481674984097,0.0,4.0,0.0,28.0105533599854,0.0,0.0,0.0,0.0,0.0,0.612166464328766,0.0,0.0,585.7060546875,0.0,2.41380000114441,0.0,3.4094,0.0,816.0,0.0,0.0,253.159271240234,0.0,275.1201171875,0.0,15.3900003433228,12.0,11.4887104034424,0.0,7.13580226898193,1.40824830532074,8.0,0.0,2.0,15.39,4.5,0.0,2.0,7.1358024691358,0.0,0.333333343267441,0.0,12.2203359603882,4.5,0.0,1.53261888027191,0.0,46.7894477844238,0.0,0.0,0.0223199930042028,0.0,6.58590936660767,0.0,19.7199764251709,0.463571906089783,0.0,0.0,5.29852533340454,0.118652567267418,20.9971122741699,2.30067539215088,0.2,3.31372451782227,0.0,27.6647415161133,2.89393281936646,0.0,0.0,2.0595850944519,0.0,26.6647415161133,1239.6875,20.0,3.25243210792542,1.34905076026917,20.3323707580566,3.60032296180725,0.0,1389.14331054688,0.0,4.0,2.12705254554749,0.109698332846165,0.846605122089386,1820.95654296875,41.0,0.0,0.0,0.462066680192947,0.328736811876297,1712.71203613281,0.0585708767175674,3.10999989509583,0.0,0.0,71.1426010131836,1298.74731445312,2.0,0.0,0.0,0.977680027484894,12.0,0.0,0.0,0.166427701711655,0.705387711524963,6.48,0.16666667163372,0.0,-0.112346433103085,0.0,20.0,0.0,0.0,0.0,0.766578137874603,0.0193568989634514,0.0,0.214076176285744,0.5,0.0122478641569614,5.82643032073975,0.0320114493370056,0.00971546303480864,0.0,0.0,14.9622888565063,0.0,0.0,94.0,176.495559692383,0.0,0.0,0.0,1.0,-191.806045532227,0.0,0.0,0.0,0.0,0.0,11.8767204284668,-9.07492542266846,9.44680118560791,14.0092868804932,20.0,14.3116302490234,0.0,163.7529296875,0.774833261966705,0.0,1.0,0.100000001490116,0.0,0.0,0.0,0.0,12.0,0.0,5.9936785697937,422.581878662109,7.0,11.9933195114136,0.0,84.344,459.239654541016,0.0,0.0,0.0,1.69104146957397,0.0,0.0,0.831987082958221,19.1773376464844,0.0,0.0,0.0,0.149071201682091,0.258293598890305,0.0,0.0,91.3106002807617,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.0,118.866882324219,0.0,0.0,29.9823760986328,4.05499982833862,-225.219802856445,13.0,-24.003116607666,0.0,5.45943164825439,0.0,0.0,26.0,0.0,0.0,0.0,16.3720321655273,1.0,0.391486763954163,22.0,10.5240755081177,98.0,5.87724924087524,0.0,1.0,4.56919622421265,9.0,8.89262199401855,0.135506704449654,0.0,0.0,1.0,0.0,2.45879077911377,3.0,6.29156684875488,0.0,0.0,0.0,0.0,0.575349032878876,4.4073281288147,0.721770942211151,0.0,3.31545758247375,0.714346528053284,0.853009402751923,278.201992988586,62.0499992370605,2.02451276779175,-0.357959032058716,0.695985853672028,0.0,0.0,1.27782678604126,0.0,7.0,5.0,0.0,0.0,0.0,4.0,134.280944824219,0.0,404.651611328125,0.0,1939.0400390625,0.0,1383.5595703125,0.0,0.0,65.2371139526367,0.0,0.22292385995388,0.0,6.0,515.0,0.0240562614053488,-0.422378927469254,1.0,0.0375895611941814,-0.0450156293809414,0.0,3.0,1.0,32.7525901794434,0.0,0.125,0.0,0.0,0.0,0.421227753162384,0.436435788869858,0.0,595.936462402344,0.0,0.60699999332428,0.0,4.6299,1.0,1411.0,0.0,3.0,414.350524902344,0.0,785.079406738281,0.0,20.0454540252686,15.0,23.6341552734375,0.0,11.5226335525513,1.30341649055481,3.0,0.0,4.0,20.0454545454545,9.03686046600342,0.0,4.0,11.522633744856,0.0,0.117851130664349,0.0,13.7495250701904,9.03686087990488,0.0,2.10347986221313,0.0,53.1894111633301,0.0,0.0,0.183891728520393,2.0,7.77417659759521,1.0,24.6833953857422,0.415301442146301,4.0,2.0,5.65660810470581,0.0980940833687782,23.660737991333,2.9410936832428,0.409090909090909,3.23043608665466,0.0,29.5462970733643,2.15085911750793,0.0,0.0,1.99568200111389,0.0,29.2655773162842,1179.01049804688,22.0,2.55666494369507,1.28453171253204,24.4911079406738,3.05545926094055,0.0,1254.95373535156,0.0,9.0,1.32234263420105,0.0441039949655533,0.685038149356842,1489.21276855469,49.0,0.0,0.0,0.386277556419373,0.393351435661316,1400.05920410156,0.11564339697361,3.0,0.0,0.0,113.540199279785,1169.48181152344,2.0,0.0,1.0,0.816108286380768,6.0,0.0,0.0,0.370870351791382,0.777076125144958,62.05,0.0680413842201233,0.0,-0.201298296451569,0.0,22.0,0.0,2.0,1.0,1.47234392166138,-0.0132272681221366,0.0,0.164266422390938,0.466666668653488,0.0804787576198578,0.368449002504349,0.0443236753344536,-0.0860458984971046,0.0,0.0,25.7189407348633,0.0,0.0,98.0,162.78288269043,0.0,0.0,0.0,0.875,-308.428436279297,0.0,0.0,0.0,0.0,0.0,11.5481672286987,-32.8711929321289,9.00277137756348,15.9969301223755,22.0,12.0373210906982,0.0,243.546966552734,3.1696949005127,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.87099885940552,567.434509277344,8.0,11.8900003433228,0.0,90.8726,1075.13110351562,0.0,2.0,2.0,1.41187822818756,9.0,0.0,0.645370423793793,32.3659172058105,0.0,0.0,0.0,0.0152145158499479,0.188812732696533,0.0,0.0,90.397102355957,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,25.5014381408691,0.0,0.0,5.068039894104,1.17599999904633,-12.0701284408569,2.0,-2.69044423103333,0.0,4.16992521286011,0.0,0.0,11.0,0.0,0.0,0.0,6.52709770202637,0.0,0.0,9.0,4.43185186386108,38.0,1.21654760837555,0.0,0.0,0.0,1.0,3.26583743095398,0.0973032861948013,0.0,0.0,0.0,0.0,0.0,0.0,2.55209517478943,0.0,1.0,0.0,0.0,0.393137514591217,1.77216470241547,0.182246178388596,0.0,1.23017168045044,0.207735031843185,0.453041195869446,116.078997612,32.6699981689453,0.853643178939819,-0.16299095749855,0.182246178388596,0.0,0.0,0.246399641036987,0.0,0.0,6.0,0.0,1.0,0.0,4.0,0.0,0.0,221.622711181641,0.0,369.029998779297,0.0,171.514221191406,0.0,0.0,16.7166061401367,0.0,0.194204315543175,1.0,0.0,70.0,0.0,-0.0919191688299179,1.0,0.0,-0.0204888768494129,0.0,0.0,0.0,14.7364835739136,0.0,0.0,0.0,0.0,0.0,0.444288522005081,0.0,0.0,362.370574951172,0.0,-1.24259996414185,0.0,1.4817,0.0,88.0,0.0,2.0,105.810989379883,0.0,50.0815734863281,0.0,7.11111116409302,5.0,3.36716198921204,0.0,3.92000007629395,0.20412415266037,0.0,0.0,3.0,7.11111111111111,2.38016533851624,0.0,3.0,3.92,0.0,0.0,0.0,5.54531621932983,2.3801652892562,0.0,0.0,0.0,21.5635166168213,0.0,0.0,0.0,0.0,3.51502966880798,0.0,10.4944448471069,0.491819202899933,2.0,0.0,2.44952630996704,0.378831207752228,10.2458248138428,1.91993165016174,0.111111111111111,1.69792556762695,0.0,11.218207359314,0.492799282073975,0.0,0.0,1.13564145565033,0.0,12.3289251327515,392.864410400391,9.0,0.594861328601837,0.757076680660248,4.99655437469482,0.492799282073975,0.0,410.619842529297,0.0,1.0,0.850212514400482,0.167759627103806,0.502847373485565,453.736053466797,21.0,0.0,0.0,0.0788675099611282,0.0900568813085556,475.236450195312,0.0949890539050102,1.78999996185303,0.0,0.0,7.99785232543945,118.212493896484,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.058386106044054,0.805795669555664,32.67,0.0,0.0,-0.0322696194052696,0.0,9.0,0.0,0.0,0.0,0.381392508745193,0.029028968885541,0.0,0.0,0.400000005960464,-0.0205108150839806,1.54405474662781,0.0256423726677895,-0.00502320751547813,0.0,0.0,2.29789566993713,0.0,0.0,38.0,70.3739242553711,0.0,1.0,0.0,0.666666686534882,-33.3087997436523,0.0,0.0,0.0,0.0,0.0,8.25481796264648,-7.4245662689209,7.42852210998535,15.9949169158936,9.0,0.0,0.0,16.8168621063232,2.17700123786926,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30462265014648,291.996643066406,3.0,11.8999996185303,0.0,33.6162,138.205413818359,0.0,0.0,0.0,1.32924520969391,0.0,0.0,0.100000001490116,9.29204082489014,0.0,0.0,0.0,0.0,0.344212561845779,0.0,0.0,29.7278995513916,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,77.7450408935547,0.0,0.0,2.73202300071716,2.15799999237061,-35.4656448364258,5.0,-11.785496711731,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,5.0,2.27005553245544,16.0,25.2306060791016,0.0,0.0,0.0,1.0,1.80209517478943,0.212212473154068,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.883493542671204,0.0,0.595170080661774,0.0,0.0,0.0,0.375256448984146,130.380996704102,0.0,0.0,-0.177462980151176,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,-69.7594604492188,0.0,29.0300006866455,0.0,164.672454833984,0.0,0.0,45.0849266052246,0.0,0.596624493598938,0.0,0.0,19.0,0.0,-0.272167474031448,0.0,0.0,-0.0904432758688927,0.0,0.0,1.0,4.53962087631226,0.0,0.0,0.0,0.0,0.0,0.420221567153931,0.0,0.0,360.982208251953,0.0,1.95550000667572,0.0,2.0289,0.0,18.0,0.0,2.0,52.563117980957,0.0,23.9781818389893,0.0,5.0,3.0,4.4893593788147,0.0,2.25,0.40824830532074,0.0,0.0,0.0,5.0,4.0,0.0,0.0,2.25,0.0,0.0,0.0,4.68613719940186,4.0,0.0,0.0,0.0,12.0603790283203,0.0,0.0,0.0,0.0,2.51933932304382,0.0,28.1382598876953,0.483167558908463,0.0,0.0,2.13103771209717,0.258661717176437,9.85521221160889,0.706669807434082,0.25,1.04978132247925,0.0,17.5679664611816,0.40824830532074,0.0,0.0,0.0,0.0,17.4255065917969,242.588073730469,4.0,0.0,0.0,0.0,0.0,0.0,218.266159057617,0.0,1.0,0.703817546367645,0.257617741823196,0.0,180.682388305664,8.0,0.0,0.0,0.0,0.112790413200855,68.0624389648438,0.390548408031464,1.35000002384186,0.0,0.0,2.3613760471344,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.152642473578453,0.403375506401062,0.0,0.0,0.0,-0.0496864542365074,0.0,4.0,0.0,0.0,0.0,0.184011369943619,-0.0685682073235512,0.0,0.0,0.333333343267441,0.0419334247708321,3.8239803314209,0.0344518646597862,0.0,0.0,0.0,1.32153570652008,0.0,0.0,16.0,215.370834350586,0.0,0.0,0.0,0.5,-98.2476196289062,0.0,0.0,0.0,3.0,0.0,0.0,-32.6484146118164,8.76401519775391,34.9710578918457,4.0,1.0,0.0,5.75068664550781,9.33448791503906,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.59424543380737,145.611373901367,0.0,11.998706817627,0.0,26.214,66.4248275756836,0.0,0.0,0.0,1.78688263893127,2.0,0.0,0.524890661239624,12.4365110397339,0.0,0.0,0.0,0.0,0.371445685625076,0.0,0.0,25.7096996307373,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0,64.3919372558594,0.0,0.0,10.9755020141602,2.37100005149841,-53.0999603271484,0.0,-7.5096960067749,0.0,4.70043992996216,1.0,0.0,16.0,0.0,0.0,0.0,9.09601211547852,2.0,0.0,13.0,6.36017322540283,64.0,13.9669036865234,0.0,0.0,0.0,1.0,5.41804218292236,0.0924028605222702,0.0,0.0,0.0,0.0,0.0,0.0,4.37700986862183,0.0,0.0,0.0,0.0,0.544295430183411,3.36283898353577,0.496011286973953,0.0,2.78210639953613,0.580187559127808,0.870211005210876,158.138996124268,26.0200004577637,1.50921308994293,-0.302484452724457,0.61141961812973,0.0,0.0,0.93403172492981,0.0,10.0,0.0,0.0,0.0,0.0,0.0,38.0819931030273,0.0,140.660720825195,0.0,469.010009765625,0.0,359.559631347656,0.0,0.0,38.8231086730957,0.0,0.338699907064438,0.0,12.0,168.0,0.0598527938127518,-0.279304414987564,0.0,0.0459639020264149,-0.0395008027553558,0.0,3.0,0.0,11.3652772903442,0.0,0.0,0.0,0.0,0.0,0.552608489990234,0.0,0.0,397.939819335938,0.0,1.21889996528625,0.0,2.9358,0.0,252.0,0.0,0.0,125.723075866699,0.0,103.675880432129,0.0,9.55102062225342,8.0,9.41802597045898,0.0,4.48148155212402,0.622008442878723,9.0,0.0,1.0,9.55102040816327,2.47933888435364,0.0,1.0,4.48148148148148,0.0,0.0833333358168602,0.0,7.27350282669067,2.47933884297521,0.0,1.31037068367004,0.0,29.554723739624,0.0,0.0,0.0873396545648575,1.0,4.2707257270813,0.0,13.3599882125854,0.550412178039551,0.0,0.0,2.98803377151489,0.160541176795959,14.1661853790283,1.76201999187469,0.0714285714285714,2.01780605316162,0.0,18.3323707580566,1.35105729103088,0.0,0.0,1.30617260932922,0.0,16.3323707580566,784.761596679688,14.0,1.84945595264435,0.884900152683258,11.1661853790283,2.38298654556274,0.0,881.181762695312,0.0,1.0,0.339032173156738,0.0308899004012346,0.386894524097443,1130.16564941406,24.0,0.0,0.0,0.202374130487442,0.356426686048508,993.270812988281,0.150490432977676,2.67000007629395,0.0,0.0,19.2430629730225,656.499389648438,1.0,0.0,0.0,0.912660360336304,12.0,0.0,0.0,0.0153829231858253,0.661300122737885,26.02,0.185395404696465,0.0,-0.00502963876351714,0.0,14.0,0.0,0.0,0.0,0.545332372188568,-0.00247413129545748,0.0,0.190371423959732,0.5,-0.00018102556350641,1.48571717739105,0.0495385676622391,-6.58309363643639e-06,0.0,0.0,8.87444972991943,0.0,0.0,64.0,147.680541992188,0.0,0.0,0.0,1.0,-121.782814025879,0.0,0.0,0.0,0.0,0.0,12.7816572189331,-17.2232112884521,9.53583335876465,14.003080368042,14.0,11.7084808349609,0.0,35.5199966430664,4.44109487533569,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.60444307327271,288.341278076172,13.0,11.8500003814697,0.0,56.2904,237.776824951172,0.0,1.0,0.0,1.6473160982132,0.0,0.0,0.262891709804535,21.5998954772949,0.0,0.0,0.0,0.0277777779847383,0.366758733987808,0.0,0.0,63.0211982727051,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,11.1881418228149,0.0,0.0,10.8430604934692,3.28399991989136,-9.32647228240967,10.0,-1.5012332201004,0.0,4.32192802429199,0.0,0.0,7.0,0.0,0.0,0.0,7.65685415267944,0.0,0.111111111938953,10.0,4.91421365737915,34.0,0.0,0.0,0.0,3.37623620033264,7.0,3.12132024765015,0.050284568220377,1.0,0.0,0.0,0.0,0.0,2.0,1.95710682868958,0.0,0.0,0.0,0.0,0.639220893383026,1.20710682868958,0.0,0.0,0.728553414344788,0.0,0.666619539260864,124.101997375488,24.0599994659424,0.426776707172394,-0.25824761390686,0.0,0.0,0.0,0.239276692271233,0.0,0.0,6.0,0.0,0.0,0.0,4.0,10.0138263702393,0.0,360.989532470703,0.0,751.02001953125,0.0,345.877746582031,0.0,0.0,17.6599426269531,0.0,0.0649877712130547,0.0,0.0,122.0,0.0,-0.0541740208864212,0.0,0.0,-0.00872010737657547,0.0,0.0,0.0,21.8641395568848,0.0,0.0,0.0,0.0,0.0,0.364363610744476,0.0,0.0,404.905029296875,0.0,-1.86699998378754,0.0,1.6808,0.0,165.0,0.0,4.0,160.969512939453,0.0,134.184722900391,0.0,10.0,9.0,5.82621002197266,0.0,9.0,0.0,0.0,0.0,2.0,10.0,9.14285755157471,0.0,2.0,9.0,0.0,0.0,0.0,7.24264049530029,9.14285714285714,0.0,0.0,0.0,29.6158599853516,0.0,0.0,0.0241344217211008,2.0,4.37132024765015,0.0,10.7199764251709,0.552202105522156,4.0,2.0,2.56066012382507,0.228623703122139,9.69235897064209,2.47898054122925,0.777777777777778,1.43566012382507,0.0,8.66474056243896,0.0,0.0,0.0,0.70710676908493,0.0,7.66474103927612,420.019256591797,9.0,0.0,0.364276707172394,6.66474103927612,0.0,0.0,392.238128662109,0.0,7.0,0.649553239345551,0.0599049739539623,0.213388353586197,350.513763427734,30.0,0.0,0.0,0.119638346135616,0.283603489398956,302.890960693359,0.168968960642815,2.11999988555908,0.0,0.0,25.7453880310059,253.846069335938,2.0,0.0,0.0,0.975865602493286,0.0,0.0,0.0,0.0592663437128067,0.935012221336365,24.06,0.0,0.0,-0.00691558886319399,0.0,9.0,0.0,0.0,0.0,0.779429316520691,-0.0337733179330826,0.0,0.0,0.444444447755814,0.00616881065070629,3.48568892478943,0.0338422954082489,0.00406665913760662,0.0,0.0,7.71452713012695,0.0,0.0,34.0,26.9646492004395,0.0,0.0,0.0,0.800000011920929,-22.4778232574463,0.0,0.0,2.0,0.0,0.0,5.29643678665161,-3.61813688278198,7.03813600540161,14.0040817260742,9.0,0.0,0.0,49.010612487793,2.03343915939331,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.08076667785645,387.954193115234,2.0,11.8900003433228,0.0,45.8214,323.399932861328,0.0,2.0,0.0,1.55578660964966,4.0,0.0,0.0,14.0418062210083,0.0,0.0,0.0,0.0,0.308597147464752,0.0,0.0,39.4682006835938,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,7.28307580947876,0.0,0.0,3.31853032112122,-1.38499999046326,-3.79675316810608,4.0,-1.91700160503387,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.5,4.0,1.73205077648163,12.0,10.0696458816528,0.0,0.0,0.0,0.0,1.73205077648163,0.0023641767911613,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.57969743013382,0.0,0.0,0.0,0.0,0.0,0.944438815116882,52.0359992980957,29.2600002288818,0.0,-0.370959162712097,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.746955871582,0.0,185.340423583984,0.0,109.019996643066,0.0,127.63501739502,0.0,0.0,20.2966022491455,0.0,0.121498301625252,1.0,0.0,9.0,0.0,-0.0633384957909584,0.0,0.0,-0.0319799557328224,0.0,0.0,0.0,8.74565601348877,0.0,0.0,0.0,0.0,0.0,0.330369263887405,0.0,0.0,215.087371826172,0.0,-0.377700001001358,0.0,-0.5783,0.0,9.0,0.0,0.0,52.660774230957,0.0,27.4526805877686,0.0,4.0,2.0,3.05230331420898,1.0,1.33333337306976,0.577350258827209,0.0,0.0,2.0,4.0,,0.0,2.0,1.33333333333333,0.0,0.0,0.0,3.02456378936768,0.0,0.0,0.0,0.0,11.0543441772461,0.0,0.0,0.121498301625252,1.0,1.15262603759766,0.0,4.71997594833374,0.481266021728516,0.0,0.0,0.963611364364624,0.419728100299835,3.69235849380493,1.3928804397583,0.0,0.0,0.0,3.33237051963806,0.0,0.0,0.0,0.0,0.0,0.0,103.269302368164,3.0,0.0,0.0,0.0,0.0,0.0,84.2656784057617,0.0,0.0,0.276304364204407,0.08326106518507,0.0,68.8070449829102,12.0,0.0,0.0,0.0,0.122758127748966,0.0,0.263350993394852,1.46000003814697,0.0,0.0,3.13792133331299,0.0,2.0,0.0,0.0,0.878501713275909,0.0,0.0,0.0,0.0596734099090099,0.878501713275909,29.26,0.0,0.0,-0.0337235257029533,0.0,3.0,0.0,0.0,0.0,0.457973271608353,0.0038868214469403,0.0,0.0,0.5,0.0,0.142657294869423,0.0509193763136864,0.0,0.0,0.0,1.64934551715851,0.0,0.0,12.0,29.746955871582,0.0,0.0,0.0,1.0,-15.5074377059937,0.0,0.0,0.0,0.0,0.0,0.0,-7.82979106903076,5.86555194854736,14.113076210022,3.0,0.0,0.0,7.09121704101562,5.91907739639282,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.58894443511963,215.087371826172,2.0,11.9989995956421,0.0,17.8744,112.127578735352,0.0,1.0,0.0,1.39133274555206,0.0,0.0,0.258198887109756,12.4668111801147,0.0,0.0,0.0,0.0,0.515679061412811,0.0,0.0,19.5755004882812,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.0,122.604316711426,0.0,0.0,13.038537979126,1.65600001811981,-147.857299804688,0.0,-15.7553882598877,0.0,5.08746290206909,2.0,0.0,24.0,0.0,0.0,0.0,12.4138488769531,2.0,0.0,17.0,8.05855083465576,86.0,4.92204761505127,0.0,0.0,0.0,2.0,7.5029935836792,0.136348307132721,0.0,0.0,0.0,0.0,0.0,0.0,6.08022594451904,0.0,0.0,0.0,0.0,0.550136566162109,4.21766519546509,1.29484522342682,0.0,3.41826200485229,1.36088800430298,0.660817742347717,255.062994003296,52.0400009155273,2.09337735176086,-0.301806271076202,1.53873026371002,0.0,0.0,1.29687428474426,0.0,10.0,1.0,0.0,0.0,2.0,1.0,39.4073524475098,0.0,10.062783241272,0.0,628.039978027344,0.0,603.278015136719,0.0,0.0,52.1133918762207,0.0,0.489942103624344,0.0,12.0,274.0,0.0481125228106976,-0.59085613489151,0.0,0.116352938115597,-0.0629604905843735,0.0,6.0,0.0,12.6384840011597,0.0,0.0,0.0,0.0,0.0,0.404739648103714,0.0,0.0,460.835052490234,0.0,1.21580004692078,0.0,3.7486,0.0,552.0,0.0,0.0,127.638145446777,0.100000001490116,153.927963256836,0.0,13.4320983886719,10.0,10.3139400482178,0.0,5.76000022888184,1.35105729103088,6.0,0.0,2.0,13.4320987654321,3.48444437980652,0.0,2.0,5.76,0.0,0.333333343267441,0.0,10.593695640564,3.48444444444444,0.0,4.50854015350342,0.0,37.4415168762207,0.0,0.0,0.078776516020298,2.0,5.89441823959351,0.0,33.1454849243164,0.460750102996826,0.0,0.0,4.70290756225586,0.154352858662605,22.2358455657959,2.012535572052,0.111111111111111,3.19262623786926,0.0,33.4716911315918,2.9750542640686,0.0,0.0,2.00318169593811,0.0,37.3562355041504,1203.39184570312,18.0,3.38035488128662,1.32037937641144,24.1393203735352,4.61595249176025,0.0,1366.18395996094,0.0,2.0,1.34762632846832,0.103357166051865,0.750921726226807,1817.27648925781,29.0,0.0,0.0,0.380648612976074,0.306717485189438,1670.65222167969,0.102954588830471,2.45000004768372,0.0,0.0,35.2330589294434,1161.79333496094,2.0,0.0,0.0,0.92122346162796,12.0,0.0,0.0,0.0922558382153511,0.510057926177979,52.04,0.136082768440247,0.0,-0.0219810679554939,0.0,18.0,0.0,0.0,0.0,0.615115225315094,-0.0463068820536137,0.0,0.368390560150146,0.5,0.0321035832166672,1.47816967964172,0.0412157885730267,-0.00403363490477204,0.0,0.0,9.67837619781494,0.0,0.0,86.0,245.089813232422,0.0,0.0,0.0,1.0,-295.571319580078,0.0,0.0,0.0,2.0,0.0,7.25204372406006,-31.4955081939697,9.86156463623047,34.970157623291,18.0,15.8385400772095,0.0,74.5207672119141,3.07699227333069,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.08218145370483,255.152603149414,7.0,11.9985208511353,0.0,74.5348,307.706726074219,0.0,2.0,0.0,1.41562628746033,0.0,0.0,0.729695737361908,20.6178855895996,0.0,0.0,0.0,0.109108947217464,0.249430686235428,0.0,0.0,80.6044006347656,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,17.8832759857178,0.0,0.0,9.22073364257812,0.66100001335144,-16.463846206665,8.0,-6.02836084365845,0.0,4.0,0.0,0.0,5.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,8.0,3.91421365737915,26.0,15.5029811859131,0.0,0.0,1.76976454257965,5.0,2.41421365737915,0.0920869782567024,0.0,0.0,0.0,0.0,0.0,1.0,1.45710682868958,0.0,0.0,0.0,0.0,0.601071834564209,0.853553414344788,0.0,0.0,0.478553384542465,0.0,0.956603944301605,104.063997268677,29.4599990844727,0.25,-0.41832822561264,0.0,0.0,0.0,0.125,0.0,0.0,5.0,0.0,0.0,0.0,2.0,61.6537551879883,0.0,255.628387451172,0.0,385.019989013672,0.0,327.812713623047,0.0,0.0,32.4985580444336,0.0,0.141047045588493,0.0,0.0,74.0,0.0,-0.129851877689362,0.0,0.0,-0.0475462377071381,0.0,0.0,0.0,17.2208976745605,0.0,0.0,0.0,0.0,0.0,0.455810546875,0.333333343267441,0.0,294.421295166016,0.0,-1.10430002212524,0.0,0.7954,0.0,84.0,0.0,4.0,108.90616607666,0.0,100.262077331543,0.0,8.0,7.0,5.54356479644775,0.0,7.0,0.0,0.0,0.0,2.0,8.0,7.19999980926514,0.0,2.0,7.0,0.0,0.0,0.0,5.39099597930908,7.2,0.0,0.0,0.0,21.4991016387939,0.0,0.0,0.173148199915886,1.0,3.10068488121033,0.0,9.54893779754639,0.526176929473877,2.0,1.0,1.68953263759613,0.0993382781744003,7.99627590179443,0.91597181558609,0.714285714285714,0.877853214740753,0.0,6.99627590179443,0.0,0.0,0.0,0.413011431694031,0.0,6.10656118392944,251.499176025391,7.0,0.0,0.219874396920204,4.66418409347534,0.0,0.0,229.997955322266,0.0,5.0,0.513016819953918,0.0556373111903667,0.104443646967411,196.198394775391,22.0,0.0,0.0,0.0322748608887196,0.383768320083618,158.408325195312,0.227923065423965,1.89999997615814,0.0,0.0,11.6042242050171,121.230690002441,2.0,0.0,1.0,0.826851785182953,0.0,0.0,0.0,0.269802421331406,0.858952939510345,29.46,0.0,0.0,-0.116315901279449,0.0,7.0,0.0,0.0,1.0,0.790776252746582,-0.0998470187187195,0.0,0.0,0.428571432828903,0.111926056444645,1.21947848796844,0.0437226071953773,-0.023603105917573,0.0,0.0,7.79174518585205,0.0,0.0,26.0,50.223331451416,0.0,0.0,0.0,0.75,-46.2370147705078,0.0,0.0,0.0,0.0,0.0,4.50879764556885,-16.9300289154053,6.4919810295105,15.9982585906982,7.0,0.0,0.0,24.4863700866699,4.49757528305054,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.72817587852478,305.851715087891,0.0,11.9963550567627,0.0,32.8128,281.575714111328,0.0,1.0,1.0,1.58305931091309,4.0,0.0,0.0,15.5685291290283,0.0,0.0,0.0,0.0,0.427290380001068,0.0,0.0,30.042200088501,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,12.1118259429932,0.0,0.0,4.54573678970337,1.32000005245209,-5.90265655517578,6.0,-2.88915276527405,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,5.207106590271,0.0,2.44948983192444,6.0,2.56066012382507,24.0,16.9539222717285,0.0,1.0,0.0,1.0,2.91421365737915,0.13202939927578,0.0,0.0,0.0,0.0,0.0,4.0,1.06066012382507,0.0,0.0,0.0,3.36358571052551,0.482839912176132,0.0,0.61237245798111,0.0,0.0,0.20412415266037,0.607770144939423,76.0539979934692,9.22999954223633,0.0,-0.378271877765656,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,21.8432884216309,0.0,254.013122558594,0.0,259.010009765625,0.0,159.796249389648,0.0,0.0,18.9125232696533,0.0,0.112655453383923,0.0,0.0,24.0,0.0,-0.0549022443592548,0.0,0.0,-0.0268728099763393,0.0,0.0,0.0,15.0344839096069,0.0,0.0,0.0,0.0,0.0,0.543794214725494,0.0,0.0,306.047119140625,0.0,0.981800019741058,0.0,1.4313,0.0,28.0,0.0,3.0,95.4002914428711,0.0,46.4930000305176,0.0,6.0,3.0,3.31208181381226,0.0,1.63265311717987,1.56066012382507,0.0,0.0,1.0,6.0,5.33333349227905,0.353553384542465,1.0,1.63265306122449,0.0,0.0,0.0,4.90824842453003,5.33333333333333,0.0,0.0,0.0,17.603515625,0.0,0.0,0.0666176527738571,0.0,2.11237239837646,0.0,6.77446889877319,0.442522644996643,0.0,0.0,2.31649661064148,0.273287534713745,5.66418409347534,1.24229311943054,0.2,0.61237245798111,0.0,7.99627590179443,1.06066012382507,0.0,0.0,0.0,0.0,3.0,208.438781738281,5.0,0.353553384542465,0.0,0.0,0.0,0.0,198.32487487793,0.0,1.0,1.06886148452759,0.235134929418564,0.0,230.946090698242,18.0,0.0,0.0,0.0,0.118683159351349,79.263427734375,0.123332180082798,1.89999997615814,0.0,0.0,6.49230432510376,0.0,1.0,0.0,0.0,0.933382332324982,0.0,0.0,0.0,0.168171614408493,0.887344539165497,9.23,0.0,0.0,-0.0867317318916321,0.0,5.0,0.0,0.0,1.0,0.432444274425507,-0.0128095149993896,0.0,0.0,0.333333343267441,0.0154554387554526,0.963931262493134,0.0308065917342901,0.0,0.0,0.0,2.23458218574524,0.0,0.0,24.0,36.9386405944824,0.0,0.0,0.0,0.5,-18.0019187927246,0.0,0.0,0.0,0.0,0.0,0.0,-8.81133651733398,7.49042320251465,15.9949159622192,5.0,0.0,0.0,14.0052080154419,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.65437078475952,290.951751708984,0.0,11.8900003433228,0.0,26.762,141.794326782227,0.0,0.0,0.0,1.46915674209595,0.0,0.0,1.11237239837646,10.101185798645,0.0,0.0,0.20412415266037,0.0,0.77616161108017,0.0,0.0,26.8162994384766,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,59.5121383666992,0.0,0.0,1.69786155223846,1.51900005340576,-17.7257099151611,2.0,-8.86285495758057,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,3.0,1.41421353816986,6.0,40.5810012817383,0.0,0.0,0.0,0.0,0.70710676908493,0.185354650020599,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.617235898971558,82.9169979095459,0.0,0.0,-0.18513411283493,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,-42.9451141357422,0.0,10.0200004577637,0.0,96.561279296875,0.0,0.0,41.7314300537109,0.0,0.566233694553375,0.0,0.0,6.0,0.0,-0.168652877211571,0.0,0.0,-0.0843264386057854,0.0,0.0,0.0,3.0264139175415,0.0,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,324.193969726562,0.0,1.07290005683899,0.0,1.4215,0.0,4.0,0.0,0.0,45.5895919799805,0.0,13.5788745880127,0.0,3.0,2.0,4.66622352600098,0.0,2.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.0,0.0,7.45358610153198,0.0,0.0,0.0,0.0,1.60356748104095,0.0,18.4255065917969,0.806643664836884,0.0,0.0,0.909137308597565,0.335659831762314,5.90347480773926,0.569903910160065,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,91.8749542236328,2.0,0.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.319797992706299,0.188353389501572,0.0,24.6561908721924,5.0,0.0,0.0,0.0,0.106990084052086,0.0,0.500762104988098,1.35000002384186,0.0,0.0,0.901275336742401,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.104592353105545,0.433766335248947,0.0,0.0,0.0,-0.0697282329201698,0.0,2.0,0.0,0.0,0.0,0.129197433590889,0.0174320582300425,0.0,0.0,0.5,0.0,1.15111446380615,0.0443972088396549,0.0,0.0,0.0,0.808159649372101,0.0,0.0,6.0,183.569549560547,0.0,0.0,0.0,1.0,-54.6762466430664,0.0,0.0,0.0,2.0,0.0,0.0,-27.3381233215332,6.53172636032104,34.9701538085938,2.0,0.0,0.0,2.74642729759216,26.362642288208,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.95766448974609,140.624435424805,0.0,11.9994735717773,0.0,16.573,41.8850288391113,0.0,0.0,0.0,1.60664367675781,0.0,0.0,0.0,14.3933076858521,0.0,0.0,0.0,0.0,0.5,0.0,0.0,16.4382991790771,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,0.0,95.7335891723633,0.0,0.0,10.7840929031372,-0.119999997317791,-215.621185302734,0.0,-20.535228729248,0.0,5.24792766571045,1.0,0.0,31.0,0.0,0.0,0.0,13.4054126739502,1.0,0.0,19.0,9.14786720275879,102.0,3.63835096359253,0.0,0.0,0.0,1.0,8.48842716217041,0.147718459367752,2.18224716186523,0.0,0.0,0.0,0.0,0.0,7.0207691192627,0.0,0.0,0.0,0.0,0.469507962465286,6.17600011825562,1.17085099220276,0.0,4.92845678329468,1.62696886062622,0.8958380818367,242.180995941162,121.839996337891,3.52726078033447,-0.314211636781693,1.97110533714294,0.0,0.0,2.1840455532074,0.0,5.0,0.0,0.0,2.0,0.0,2.0,120.460441589355,0.0,188.592819213867,0.0,1102.06994628906,0.0,1220.54895019531,0.0,0.0,77.9570846557617,0.0,0.32599288225174,0.0,6.0,307.0,0.0801875367760658,-0.734235167503357,0.0,0.118465080857277,-0.0699267461895943,0.0,1.0,4.0,20.5645198822021,0.0,0.0,0.0,0.0,0.0,0.465269982814789,0.0,0.0,421.450744628906,0.0,-0.851700007915497,0.0,0.4458,1.0,670.0,0.0,2.0,197.934143066406,0.57235711812973,445.807952880859,3.76302933692932,13.9591836929321,10.0,21.7105884552002,0.0,5.78000020980835,1.36557853221893,5.0,0.0,5.0,13.9591836734694,2.88000011444092,0.0,5.0,5.78,0.0,0.328532844781876,0.0,10.2735023498535,2.88,0.0,8.66150188446045,0.0,40.1554794311523,0.0,0.0,0.22228816151619,5.0,6.18140935897827,2.0,21.5199165344238,0.416294753551483,0.0,4.0,4.7612886428833,0.243015021085739,22.8280372619629,2.62069654464722,0.0476190476190476,3.44855713844299,0.0,33.8217811584473,3.07395315170288,0.0,0.0,2.51151442527771,0.0,35.1265335083008,1365.42236328125,21.0,5.23067235946655,1.75686252117157,31.1541519165039,7.55215978622437,1.0,1621.07409667969,0.0,1.0,1.4846225976944,0.137667834758759,0.997799277305603,2306.42822265625,36.0,0.0,0.0,0.55283260345459,0.214487865567207,2340.3525390625,0.0840854421257973,2.00999999046326,0.0,0.0,31.3092403411865,1886.13647460938,7.0,0.0,0.0,0.777711808681488,6.0,0.0,0.0,0.331382423639297,0.67400711774826,131.08,0.213173180818558,0.0,-0.218105524778366,0.0,21.0,0.0,0.0,0.0,1.51806926727295,0.0462476462125778,0.0,0.40759339928627,0.5,-0.00252450932748616,0.725392878055573,0.0739290937781334,0.0320469290018082,0.0,0.0,6.67877340316772,0.0,0.0,102.0,176.6591796875,0.0,0.0,0.0,1.0,-397.890258789062,0.0,0.0,4.0,0.0,0.0,6.08364343643188,-37.8940849304199,10.8326835632324,14.0106678009033,21.0,8.4934778213501,2.0,68.078742980957,4.06255054473877,0.0,1.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,5.57485389709473,365.252014160156,6.0,11.994384765625,0.0,68.9132,822.65869140625,0.0,7.0,0.0,1.35107266902924,0.0,0.0,0.578846037387848,40.0630035400391,0.0,0.0,0.0,0.0939324945211411,0.139427900314331,0.0,0.0,70.2317962646484,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.0,208.737915039062,0.0,0.0,12.5830726623535,4.76300001144409,-210.051956176758,3.0,-21.8272724151611,0.0,5.16992521286011,0.0,0.0,25.0,0.0,0.0,0.0,13.1209554672241,0.0,0.0,18.0,8.55855083465576,90.0,4.80050897598267,0.0,0.0,0.0,3.0,7.91611242294312,0.219878777861595,0.0,0.0,0.0,0.0,0.0,0.0,6.07945203781128,0.0,0.0,0.0,0.0,0.548027992248535,4.59700202941895,0.91360330581665,0.0,3.56158638000488,1.06673061847687,0.965000927448273,277.041993141174,43.3699989318848,2.30855226516724,-0.358482837677002,1.11805987358093,0.0,0.0,1.36995851993561,0.0,12.0,0.0,0.0,0.0,2.0,0.0,15.6918544769287,0.0,-127.471900939941,0.0,370.059997558594,0.0,589.209655761719,0.0,0.0,53.765323638916,0.0,0.608852922916412,0.0,12.0,316.0,0.0518340393900871,-0.612685739994049,0.0,0.0881382301449776,-0.063666433095932,0.0,5.0,0.0,11.6644487380981,0.0,0.5,0.0,0.0,1.0,0.393562525510788,0.333333343267441,0.0,569.831848144531,0.0,1.2878999710083,0.0,5.2171,0.0,667.0,0.0,0.0,134.10009765625,0.0,134.944274902344,0.0,14.4099721908569,11.0,9.65359783172607,0.0,6.43787002563477,1.39516818523407,7.0,0.0,3.0,14.409972299169,3.99583768844604,0.0,1.0,6.43786982248521,0.0,0.284517794847488,0.0,10.4811973571777,3.99583766909469,0.0,3.08133912086487,0.0,33.6535491943359,0.0,0.0,0.0267996918410063,0.0,5.69029808044434,0.0,36.1089019775391,0.482550531625748,0.0,0.0,4.27145290374756,0.127203583717346,24.8407764434814,1.60061204433441,0.157894736842105,2.69974112510681,0.0,36.9063415527344,2.78576731681824,0.0,0.0,1.76791286468506,0.0,38.7280426025391,1047.96740722656,19.0,3.45401000976562,1.06872153282166,34.7267036437988,4.3356409072876,0.0,1191.30029296875,0.0,3.0,0.893443703651428,0.0710036158561707,0.533206284046173,1572.40515136719,25.0,0.0,0.0,0.22688926756382,0.351344585418701,1460.42578125,0.125786408782005,2.11999988555908,0.0,0.0,26.5926284790039,1075.4404296875,0.0,0.0,0.0,0.97320032119751,12.0,0.0,0.0,0.232480511069298,0.39114710688591,55.05,0.151374712586403,0.0,-0.0574504658579826,0.0,19.0,0.0,0.0,1.0,0.393609464168549,-0.0544153526425362,0.0,0.291233360767365,0.454545468091965,0.0108154136687517,1.65868639945984,0.0281578991562128,-0.0737953186035156,0.0,0.0,10.0890169143677,0.0,0.0,90.0,356.497802734375,0.0,2.0,0.0,0.833333313465118,-358.742004394531,0.0,0.0,0.0,2.0,0.0,6.39426708221436,-37.278205871582,9.72992134094238,34.9698524475098,19.0,13.0106897354126,0.0,53.6035690307617,0.830720663070679,1.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,3.56416296958923,229.025894165039,16.0,11.8500003814697,0.0,71.8,230.467666625977,0.0,0.0,0.0,1.42414104938507,0.0,0.0,0.591416001319885,16.487117767334,0.0,0.0,0.0,0.0509984381496906,0.305923640727997,0.0,0.0,15.7361001968384,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,35.2673568725586,0.0,0.0,5.12789916992188,0.949999988079071,-33.0661125183105,6.0,-8.18563270568848,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,6.0,2.77005553245544,20.0,11.8874759674072,0.0,0.0,1.0,2.0,2.18252205848694,0.299426376819611,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.633412063121796,0.577350258827209,0.0263523142784834,0.0,0.0,0.0186339002102613,0.881711483001709,82.0379981994629,53.310001373291,0.0,-0.344972491264343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.332099914551,0.0,67.866096496582,0.0,70.0299987792969,0.0,282.846405029297,0.0,0.0,48.0316734313965,0.0,0.387518137693405,0.0,0.0,31.0,0.0,-0.363330811262131,0.0,0.0,-0.0899438336491585,0.0,0.0,0.0,7.38203477859497,0.0,0.0,0.0,0.0,0.0,0.499304175376892,0.5,0.0,180.343688964844,0.0,0.655700027942657,0.0,0.6393,2.0,32.0,0.0,0.0,55.7409172058105,0.0,52.2617950439453,0.0,6.0,4.0,6.304358959198,0.0,3.20000004768372,0.40824830532074,0.0,0.0,3.0,6.0,5.33333349227905,0.0,3.0,3.2,0.0,0.0,0.0,3.13991904258728,5.33333333333333,0.0,0.0,0.0,11.317964553833,0.0,0.0,0.402193695306778,2.0,1.3216814994812,1.0,7.90892601013184,0.609258353710175,0.0,2.0,0.589670360088348,0.178024441003799,6.16246128082275,0.912891387939453,0.4,0.194963529706001,0.0,7.21349287033081,0.288675129413605,1.0,0.0,0.0789344683289528,0.0,3.49827718734741,143.075759887695,5.0,0.288675129413605,0.0,2.49827718734741,0.0,0.0,128.020935058594,0.0,2.0,8.28217089292593e-05,1.6151196177816e-05,0.0,116.228851318359,11.0,0.0,0.0,0.0,0.36646956205368,68.804931640625,0.298696279525757,1.46000003814697,0.0,0.0,3.84819340705872,37.8926086425781,3.0,0.0,1.0,0.597806334495544,0.0,0.0,0.0,0.231235846877098,0.612481832504272,53.31,0.0,0.0,-0.199081853032112,0.0,5.0,0.0,1.0,1.0,0.57425320148468,0.109469585120678,0.0,0.0,0.5,-0.0193323809653521,0.429942488670349,0.069272369146347,-0.00667327595874667,0.0,0.0,4.21492481231689,0.0,0.0,20.0,116.904838562012,0.0,0.0,0.0,1.0,-109.608108520508,0.0,0.0,0.0,0.0,0.0,0.0,-27.1338748931885,5.55851697921753,15.9982585906982,5.0,0.5,1.0,8.97641181945801,3.43805575370789,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0085973739624,184.770935058594,6.0,11.9965486526489,0.0,21.6375,173.23828125,0.0,2.0,1.0,1.74197459220886,2.0,0.0,0.0456435456871986,20.8977966308594,0.0,0.0,0.0,0.0,0.34726619720459,0.0,0.0,19.2166004180908,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,105.424812316895,0.0,0.0,8.4715747833252,2.26799988746643,-127.466674804688,5.0,-15.4922342300415,0.0,5.0,0.0,0.0,24.0,0.0,0.0,0.0,11.9222850799561,0.0,0.0,16.0,7.39966535568237,86.0,6.87109088897705,0.0,2.0,0.0,2.0,7.7590389251709,0.356682658195496,0.0,0.0,0.0,0.0,0.0,0.0,5.42431783676147,0.0,0.0,0.0,0.0,0.377504646778107,4.68657207489014,2.3341372013092,0.0,3.92355966567993,3.6075336933136,0.860360383987427,292.5299949646,62.6800003051758,2.06961703300476,-0.27961865067482,4.68471479415894,0.0,0.0,1.42892241477966,1.0,2.0,2.0,0.0,1.0,3.0,2.0,80.4631881713867,0.0,-10.4004716873169,0.0,385.070007324219,0.0,548.936340332031,0.0,0.0372678004205227,46.0943565368652,0.0,0.511453926563263,1.0,0.0,183.0,0.184332758188248,-0.61838698387146,0.0,0.278502225875854,-0.0751584395766258,0.0,0.0,2.0,16.1816558837891,0.0,0.25,0.0,0.0,0.0,0.456610709428787,0.0,0.0,373.549652099609,0.0,3.23449993133545,0.0,2.8514,2.0,405.0,0.0,0.0,100.702865600586,0.0,121.757476806641,0.0,12.4567470550537,7.0,5.43519735336304,0.0,4.34911251068115,2.35380864143372,0.0,0.0,4.0,12.4567474048443,2.48828125,0.353553384542465,4.0,4.3491124260355,0.0,0.36982524394989,0.0,11.1137495040894,2.48828125,0.0,4.24264049530029,0.0,33.3183441162109,0.0,1.15470051765442,0.177226677536964,0.0,6.59340715408325,2.0,47.1749382019043,0.513789713382721,0.0,0.0,7.77732419967651,0.224203065037727,27.6350154876709,1.89935302734375,0.117647058823529,4.03246784210205,0.0,75.3890151977539,3.06982517242432,0.0,0.0,3.24216198921204,0.0,42.1041107177734,1417.59130859375,17.0,5.29395484924316,2.48183035850525,39.1493873596191,8.15641498565674,0.0,1673.32006835938,0.0,2.0,1.49439382553101,0.176400944590569,1.46552443504333,2364.078125,24.0,0.0,0.0,0.995282053947449,0.199546992778778,2060.90991210938,0.273214757442474,1.67999994754791,0.0,0.0,20.0712451934814,1696.76635742188,3.0,0.0,0.0,0.822773337364197,0.0,0.0641500279307365,0.0,0.43500217795372,0.488546073436737,62.68,0.347716152667999,0.0,-0.228622242808342,0.0,17.0,0.0,2.0,0.0,0.590689599514008,0.0984530672430992,0.0,0.615596115589142,0.428571432828903,-0.0228299684822559,10.4619903564453,0.026368111371994,-0.199142158031464,0.0,0.0,5.0778284072876,1.0,0.0,86.0,232.206665039062,0.0,2.0,0.0,0.75,-280.755645751953,0.0,0.0,0.0,3.0,0.0,3.96540641784668,-34.1228981018066,13.2399339675903,34.9710578918457,17.0,6.87156677246094,0.0,42.9556312561035,0.0,0.0,1.0,0.0,0.730296730995178,0.0,0.0,0.0,0.0,0.0,5.94171857833862,221.806198120117,5.0,11.9985370635986,0.0,62.8682,268.180694580078,0.0,0.0,0.0,1.34790503978729,0.0,0.0,3.56898164749146,11.9714612960815,0.0,0.0,0.892755091190338,0.149249538779259,0.230439200997353,0.0,0.0,68.1818008422852,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,30.5957660675049,0.0,0.0,9.0932445526123,0.861999988555908,-38.5630531311035,0.0,-6.55100250244141,0.0,4.80735492706299,0.0,0.0,21.0,0.0,0.0,0.0,9.54360580444336,0.0,0.0,14.0,6.84333658218384,78.0,1.8588547706604,0.0,0.0,0.0,0.0,6.28625202178955,0.109640255570412,0.333333343267441,0.0,0.0,0.0,0.0,0.0,5.43360376358032,0.0,1.0,0.0,0.0,0.579231023788452,4.78612565994263,1.14936113357544,0.0,4.15251350402832,1.88137233257294,0.632970452308655,176.137996673584,53.7000007629395,2.7225456237793,-0.296101897954941,2.49494576454163,0.0,0.0,1.9376163482666,0.0,0.0,6.0,0.0,3.0,0.0,6.0,47.771842956543,0.0,316.169616699219,0.0,974.039978027344,0.0,569.265747070312,0.0,0.0430331490933895,37.2047309875488,0.0,0.149986207485199,1.0,0.0,166.0,0.219020053744316,-0.18904335796833,0.0,0.315344512462616,-0.0321142487227917,0.0,0.0,3.0,22.977725982666,0.0,0.0,0.0,0.0,0.0,0.41141602396965,0.0,0.0,403.881256103516,0.0,-1.77540004253387,0.0,1.2951,1.0,272.0,0.0,3.0,173.394760131836,0.0,218.547592163086,0.63245552778244,9.2421875,7.0,10.2526292800903,0.25,3.53875231742859,0.894173979759216,0.0,0.0,2.0,9.2421875,1.546875,0.0,3.0,3.53875236294896,0.0,0.191638320684433,0.0,8.42190551757812,1.546875,0.0,2.80396580696106,0.0,34.0022735595703,0.0,0.0,0.105771094560623,2.0,5.70203447341919,1.0,15.4399518966675,0.532084286212921,0.0,2.0,4.62896919250488,0.239372238516808,17.3294811248779,2.17667031288147,0.0,3.7165515422821,0.0,25.5756320953369,2.1363730430603,0.0,0.0,3.01035833358765,0.0,23.1880264282227,984.851196289062,16.0,3.67258810997009,2.3822820186615,16.3570995330811,5.36710071563721,0.0,1181.72888183594,0.0,0.0,0.877125680446625,0.0964590460062027,1.39094066619873,1709.78369140625,32.0,0.0,0.0,0.935019969940186,0.248126536607742,1499.60827636719,0.149167090654373,2.11999988555908,0.0,0.0,20.3524570465088,1006.52691650391,4.0,0.0,0.0,0.894228875637054,0.0,0.0785674229264259,0.0,0.229221642017365,0.850013792514801,56.94,0.37359693646431,0.0,-0.166599407792091,0.0,16.0,0.0,0.0,0.0,1.07136154174805,0.0858691334724426,0.0,0.648104131221771,0.428571432828903,-0.0481136068701744,3.15204524993896,0.0502603240311146,0.00713324500247836,0.0,0.0,6.03944873809814,0.0,0.0,78.0,67.7417373657227,0.0,0.0,0.0,0.75,-85.3820190429688,0.0,0.0,2.0,0.0,0.0,5.41658639907837,-14.5045003890991,10.0911874771118,14.0089263916016,16.0,8.90622711181641,1.0,40.9762992858887,6.06188249588013,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.55966711044312,383.911346435547,3.0,11.9944229125977,0.0,52.9034,483.883758544922,0.0,3.0,0.0,1.5227313041687,0.0,0.0,0.47747141122818,22.7002296447754,0.0,0.0,0.0,0.0940491408109665,0.234623789787292,0.0,0.0,45.557300567627,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,89.7128448486328,0.0,0.0,15.7350473403931,0.882000029087067,-139.725463867188,2.0,-16.5097770690918,0.142857149243355,5.16992521286011,2.0,0.0,28.0,0.0,0.0,0.0,13.1209554672241,2.0,0.111111111938953,18.0,8.65139675140381,90.0,3.42027568817139,0.0,0.0,2.41317749023438,3.0,7.43748807907104,0.0948125869035721,0.0,0.0,0.0,0.0,2.7623987197876,2.0,6.52149343490601,0.0,0.0,0.0,0.0,0.622000992298126,4.89777135848999,0.945359408855438,0.0,3.8245849609375,1.10783922672272,0.787654519081116,228.165994644165,70.5,2.57619261741638,-0.375982999801636,1.17347240447998,0.0,0.0,1.61506271362305,0.0,10.0,0.0,0.0,0.0,0.0,0.0,85.3714828491211,0.0,221.924850463867,0.0,919.039978027344,0.0,854.807067871094,0.0,0.0,57.6359176635742,0.0,0.297824412584305,0.0,12.0,264.0,0.0481125228106976,-0.463853865861893,0.0,0.0714758932590485,-0.0548083670437336,0.0,6.0,0.0,20.0033111572266,0.0,0.0,0.0,0.0,0.0,0.360343307256699,0.0,0.0,463.470336914062,0.0,-0.975000023841858,0.0,2.5352,0.0,613.0,0.0,0.0,211.51448059082,0.111111111938953,329.428375244141,0.0,14.4099721908569,9.0,15.1232242584229,0.0,6.43787002563477,1.13807117938995,6.0,0.0,4.0,14.409972299169,3.32179927825928,0.0,4.0,6.43786982248521,0.0,0.319035589694977,0.0,10.4352989196777,3.32179930795848,0.0,5.26933193206787,0.0,39.1126861572266,0.0,0.0,0.155548423528671,2.0,5.52816295623779,0.0,20.268913269043,0.60947972536087,0.0,0.0,3.91345882415771,0.208877921104431,20.660737991333,3.28670406341553,0.157894736842105,2.800288438797,0.0,27.9931087493896,2.99437594413757,0.0,0.0,1.78141415119171,0.0,31.100040435791,1113.48059082031,19.0,4.12112474441528,1.17809188365936,23.9931087493896,5.2467827796936,0.0,1281.28930664062,0.0,3.0,0.598109781742096,0.0380113087594509,0.634576857089996,1750.05871582031,34.0,0.0,0.0,0.333140581846237,0.314833074808121,1759.42346191406,0.0797325149178505,2.55999994277954,0.0,0.0,48.0017623901367,1331.70654296875,2.0,0.0,0.0,0.844451546669006,12.0,0.0,0.0,0.340085357427597,0.702175617218018,70.5,0.136082768440247,0.0,-0.178155511617661,0.0,19.0,0.0,0.0,2.0,1.09362053871155,-0.0531510189175606,0.0,0.310875236988068,0.444444447755814,0.0924159958958626,0.950625002384186,0.0502053536474705,-0.0247300174087286,0.0,0.0,11.8502340316772,0.0,0.0,90.0,163.458480834961,0.0,0.0,0.0,0.800000011920929,-254.582397460938,0.0,0.0,0.0,0.0,0.0,5.46963167190552,-30.0811214447021,10.0171718597412,15.9982633590698,19.0,15.0080585479736,0.0,87.0321197509766,1.57158720493317,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.9990086555481,385.383331298828,16.0,11.9961957931519,0.0,73.8068,600.224670410156,0.0,2.0,0.0,1.59182405471802,0.0,0.0,0.451184451580048,27.5547962188721,0.0,0.0,0.0,0.0670614913105965,0.222817689180374,0.0,0.0,79.8580017089844,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,42.2190704345703,0.0,0.0,14.0265617370605,2.51099991798401,-36.7213134765625,11.0,-7.58150386810303,0.0,4.45943164825439,0.0,0.0,9.0,0.0,0.0,0.0,8.52709770202637,0.0,0.125,11.0,5.30806064605713,40.0,12.8495960235596,0.0,0.0,3.32753610610962,6.0,3.71630859375,0.286292612552643,0.0,0.0,0.0,0.0,0.0,2.0,2.49740028381348,0.0,1.0,0.0,0.0,0.583080410957336,1.30047678947449,0.113807119429111,0.0,0.794575989246368,0.0743570029735565,0.925376355648041,140.10099697113,32.6699981689453,0.473461717367172,-0.360256940126419,0.0525783412158489,0.0,0.0,0.267537385225296,0.0,0.0,4.0,0.0,0.0,0.0,4.0,64.3558197021484,0.0,282.662841796875,0.0,566.030029296875,0.0,403.978942871094,0.0,0.0,32.604362487793,0.0,0.195708736777306,1.0,0.0,137.0,0.0,-0.170223578810692,1.0,0.0,-0.0351444631814957,0.0,0.0,0.0,20.4293117523193,0.0,0.0,0.0,0.0,0.0,0.398581266403198,0.0,0.0,400.105163574219,0.0,-1.41349995136261,0.0,1.6407,1.0,206.0,0.0,1.0,173.504928588867,0.0,150.911148071289,0.0,11.0,9.0,7.56195068359375,0.0,8.10000038146973,0.288675129413605,0.0,0.0,3.0,11.0,7.90123462677002,0.0,3.0,8.1,0.0,0.0,0.0,7.28580331802368,7.90123456790123,0.0,0.0,0.0,27.7506885528564,0.0,0.0,0.138560235500336,0.0,4.0146689414978,0.0,12.4944448471069,0.465237528085709,4.0,0.0,2.47290444374084,0.0804455652832985,11.1906356811523,1.12837469577789,0.6,1.35311305522919,0.0,11.218207359314,0.492799282073975,0.0,0.0,0.699366331100464,0.0,10.2179288864136,440.103668212891,10.0,0.348461717367172,0.360025495290756,7.66446256637573,0.246399641036987,0.0,425.020660400391,0.0,6.0,0.487628936767578,0.0347646810114384,0.171420574188232,413.209442138672,27.0,0.0,0.0,0.0840241983532906,0.413592308759689,355.222473144531,0.239992961287498,2.00999999046326,0.0,0.0,20.60573387146,286.608489990234,3.0,0.0,0.0,0.861439764499664,0.0,0.0,0.0,0.242558270692825,0.804291248321533,32.67,0.0,0.0,-0.122599929571152,0.0,10.0,0.0,2.0,0.0,0.699556589126587,-0.0325556173920631,0.0,0.0,0.444444447755814,0.0491257160902023,1.99798226356506,0.0350538231432438,-0.00329730822704732,0.0,0.0,12.4105577468872,0.0,0.0,40.0,90.8990707397461,0.0,1.0,0.0,0.800000011920929,-79.0622100830078,0.0,0.0,0.0,0.0,0.0,6.10058832168579,-16.3232307434082,7.39358568191528,16.0059261322021,10.0,0.0,0.0,41.4609336853027,3.3359751701355,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.599769115448,373.561920166016,5.0,11.9886302947998,0.0,46.461,324.916748046875,0.0,0.0,0.0,1.44689917564392,6.0,0.0,0.115470051765442,16.2811317443848,0.0,0.0,0.0,0.0,0.325070351362228,0.0,0.0,41.2243003845215,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,0.0,114.722244262695,0.0,0.0,12.9684314727783,0.363999992609024,-157.17692565918,0.0,-14.7548713684082,0.0,5.32192802429199,0.0,0.0,38.0,0.0,0.0,0.0,13.6898698806763,4.0,0.0,20.0,9.75401973724365,114.0,6.55515336990356,0.0,0.0,0.0,0.0,8.93412971496582,0.249410271644592,0.0,0.0,0.0,0.0,0.0,0.0,8.33690071105957,0.0,0.0,0.0,0.0,0.540975868701935,7.33525800704956,1.39484524726868,0.0,6.37495088577271,1.99653136730194,0.766044318675995,252.187994003296,40.6199989318848,4.51003742218018,-0.274272263050079,2.58968877792358,0.0,0.0,3.4800341129303,0.0,8.0,2.0,0.0,2.0,0.0,0.0,91.9229736328125,0.0,132.237121582031,0.0,845.039978027344,0.0,753.075317382812,0.0,0.0,51.5314865112305,0.0,0.37971094250679,2.0,12.0,324.0,0.0909108966588974,-0.520228683948517,0.0,0.164997741580009,-0.0488360933959484,0.0,4.0,0.0,17.6744842529297,0.0,0.200000002980232,0.0,0.0,0.0,0.439130693674088,0.0,0.0,457.740966796875,0.0,0.777999997138977,0.0,2.0892,2.0,716.0,0.0,2.0,187.408218383789,0.0,256.761444091797,0.0,13.6483936309814,9.0,13.5701284408569,0.0,5.32525968551636,1.26256453990936,8.0,0.0,4.0,13.648393194707,2.20320010185242,0.0,4.0,5.32525951557093,0.0,0.505908012390137,0.0,10.7439393997192,2.2032,0.0,6.12046384811401,0.0,39.9655151367188,0.0,0.0,0.167234867811203,0.0,6.54972457885742,2.0,22.268913269043,0.512449443340302,0.0,0.0,5.03989744186401,0.165888622403145,24.6889133453369,2.15131521224976,0.0,3.89605355262756,0.0,37.1005973815918,3.78775095939636,0.0,0.0,2.86801719665527,0.0,42.4289665222168,1461.90258789062,23.0,6.66115188598633,2.11573004722595,36.6504020690918,10.4796323776245,0.0,1789.49853515625,0.0,0.0,1.4125884771347,0.10892516374588,1.2546558380127,2663.41528320312,32.0,0.0,0.0,0.810561120510101,0.293889671564102,2828.48803710938,0.181211099028587,2.77999997138977,0.0,0.0,36.5557556152344,2224.81469726562,4.0,0.0,0.0,0.832765161991119,12.0,0.0,0.0,0.355355232954025,0.620289087295532,40.62,0.25738850235939,0.0,-0.201447501778603,0.0,23.0,0.0,0.0,0.0,0.849836349487305,0.00305889965966344,0.0,0.549626410007477,0.444444447755814,0.148666232824326,0.605283975601196,0.0449147969484329,-0.178984403610229,0.0,0.0,9.40452766418457,0.0,0.0,114.0,208.713424682617,0.0,2.0,0.0,0.800000011920929,-285.950958251953,0.0,0.0,0.0,0.0,0.0,11.9822311401367,-26.8434410095215,10.2324371337891,15.995924949646,23.0,18.7522296905518,0.0,78.1038208007812,0.923212885856628,0.0,1.0,1.0,0.0,0.0,0.0,0.0,12.0,0.0,5.55814838409424,340.950531005859,18.0,11.9943332672119,0.0,68.1914,467.124389648438,0.0,0.0,0.0,1.49255609512329,0.0,0.0,0.58117014169693,24.688045501709,0.0,0.0,0.0,0.139145389199257,0.199459344148636,0.0,0.0,81.3386001586914,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,44.4430999755859,0.0,0.0,5.16391563415527,0.653999984264374,-37.2781639099121,0.0,-10.4234218597412,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,8.0,3.78769373893738,36.0,15.0752372741699,0.0,0.0,0.0,0.0,3.3650438785553,0.120624952018261,0.0,0.0,2.0,0.0,0.0,0.0,2.30453038215637,0.0,0.0,0.0,0.0,0.474775850772858,1.4267463684082,0.172132596373558,0.0,1.30473780632019,0.135756701231003,0.637303650379181,104.063997268677,40.4599990844727,0.333333343267441,-0.361396819353104,0.137870818376541,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,145.792404174805,0.0,43.5792961120605,0.0,140.020004272461,0.0,269.017120361328,,0.0,53.6303749084473,0.0,0.432060778141022,0.0,6.0,58.0,0.0277777779847383,-0.362405717372894,0.0,0.0248451996594667,-0.101332977414131,0.0,2.0,0.0,6.559241771698,0.0,0.200000002980232,,0.0,0.0,0.189125180244446,0.0,0.0,174.930328369141,0.0,0.277200013399124,0.0,1.0978,0.0,62.0,0.0,0.0,58.4199714660645,0.0,49.0017395019531,0.0,6.125,5.0,6.77705907821655,0.0,2.51999998092651,0.577350258827209,4.0,0.0,2.0,6.125,1.79999995231628,0.0,2.0,2.52,,0.0,0.0,4.20382833480835,1.8,0.0,0.333333343267441,,16.164758682251,0.0,0.0,0.454574584960938,2.0,2.2685809135437,0.0,9.54893779754639,0.462286442518234,0.0,2.0,1.51639783382416,0.347672641277313,8.66418361663818,1.79535222053528,0.0,0.849709272384644,0.0,11.3283681869507,0.816496610641479,0.0,0.0,0.452632397413254,0.0,8.32836818695068,308.535888671875,8.0,0.760079681873322,0.286066293716431,2.66418385505676,1.13807117938995,0.0,328.346710205078,0.0,0.0,6.54085008378047e-09,1.26664545518906e-09,0.0496903993189335,387.7119140625,14.0,0.0,0.0,0.0,0.239245519042015,254.883850097656,0.259644895792007,1.89999997615814,,0.0,6.04775810241699,62.6283111572266,0.0,0.0,0.0,0.545425415039062,6.0,0.0,0.0,0.110546119511127,0.567939221858978,40.46,0.0833333358168602,0.0,-0.0325078591704369,0.0,8.0,0.0,0.0,0.0,0.476378351449966,-0.00534715643152595,0.0,0.16666667163372,0.400000005960464,-0.00383768999017775,0.076839841902256,0.0658842772245407,-0.0499259009957314,0.0,0.0,3.36856341362,0.0,0.0,36.0,138.571716308594,0.0,0.0,0.0,0.666666686534882,-116.231750488281,0.0,0.0,0.0,0.0,0.0,3.30192732810974,-32.4997901916504,6.77386045455933,15.9959173202515,8.0,5.65685415267944,0.0,11.2116737365723,10.0288095474243,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.62259387969971,182.151016235352,8.0,11.8500003814697,0.0,29.7716,152.785369873047,0.0,2.0,2.0,1.12618744373322,0.0,0.0,0.149071201682091,21.1305847167969,0.0,0.0,0.0,0.0,0.429665774106979,0.0,0.0,34.1668014526367,0.0,0.0,0.0,4.0,,,0.0,0.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0,42.1888694763184,0.0,0.0,7.41389179229736,1.46599996089935,-29.7954444885254,0.0,-3.91970586776733,0.0,4.45943164825439,1.0,0.0,15.0,0.0,0.0,0.0,7.68179845809937,2.0,0.0,11.0,5.37700986862183,56.0,8.87715721130371,0.0,0.0,0.0,0.0,4.61657905578613,0.125789299607277,0.0,0.0,0.0,0.0,0.0,0.0,3.93315386772156,0.0,0.0,0.0,0.0,0.543721497058868,3.25998306274414,0.53222930431366,0.0,2.51337766647339,0.707068979740143,0.846020519733429,134.116996765137,26.0200004577637,1.37143313884735,-0.301971137523651,0.745857000350952,0.0,0.0,0.810480415821075,0.0,8.0,0.0,0.0,0.0,0.0,0.0,20.7639636993408,0.0,97.4340057373047,0.0,331.010009765625,0.0,242.418365478516,0.0,0.0,27.8447208404541,0.0,0.358072340488434,0.0,11.0,99.0,0.0518340393900871,-0.252884805202484,0.0,0.0715930610895157,-0.0332679748535156,0.0,1.0,0.0,9.17886257171631,0.0,0.0,0.0,0.0,0.0,0.123407065868378,0.0,0.0,322.488403320312,0.0,0.75110000371933,0.0,2.422,0.0,140.0,0.0,0.0,75.6333236694336,0.0,53.4152374267578,0.0,7.63888883590698,5.0,5.63806104660034,0.0,3.1640625,0.538451671600342,7.0,0.0,1.0,7.63888888888889,1.451247215271,0.0,1.0,3.1640625,0.0,0.164266422390938,0.0,6.11880207061768,1.45124716553288,0.0,2.38110160827637,0.0,24.7011375427246,0.0,0.0,0.0604918301105499,1.0,3.61004233360291,0.0,11.3599882125854,0.553400218486786,0.0,0.0,2.56837558746338,0.404960483312607,12.1661853790283,3.00233316421509,0.0,1.82336151599884,0.0,16.3323707580566,1.44017744064331,0.0,0.0,1.25046277046204,0.0,15.498556137085,668.252319335938,12.0,2.34362530708313,0.805288374423981,9.49855613708496,3.03280854225159,0.0,764.823364257812,0.0,0.0,0.00659925723448396,0.000890120514668524,0.35018989443779,1018.00805664062,20.0,0.0,0.0,0.171731531620026,0.19561205804348,893.240905761719,0.175745636224747,2.45000004768372,0.0,0.0,13.2740392684937,466.155212402344,1.0,0.0,0.0,0.939508199691772,10.0,0.0,0.0,0.0153520172461867,0.641927659511566,26.02,0.151374712586403,0.0,-0.00508630461990833,0.0,12.0,0.0,0.0,0.0,0.453354626893997,-0.00231681833975017,0.0,0.27130451798439,0.400000005960464,-0.000261715904343873,0.564151227474213,0.0478522814810276,-1.1134013220726e-05,0.0,0.0,4.4049596786499,0.0,0.0,56.0,122.909187316895,0.0,0.0,0.0,0.666666686534882,-86.8033142089844,0.0,0.0,0.0,0.0,0.0,8.73702907562256,-11.4193115234375,9.42484188079834,14.0030794143677,12.0,10.127366065979,0.0,20.7752075195312,3.55738592147827,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,6.06277465820312,220.343185424805,11.0,11.8500003814697,0.0,48.3604,155.615051269531,0.0,1.0,0.0,1.22052884101868,0.0,0.0,0.238835453987122,16.4254093170166,0.0,0.0,0.0,0.0481125228106976,0.427527099847794,0.0,0.0,52.7025985717773,0.0,0.0,0.0,4.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,170.514892578125,0.0,0.0,6.80662393569946,4.1560001373291,-184.293304443359,0.0,-23.2290363311768,0.0,5.16992521286011,0.0,0.0,43.0,0.0,0.0,0.0,13.0854215621948,0.0,0.0,18.0,8.27572727203369,120.0,7.02970314025879,0.0,6.0,0.0,0.0,9.15251350402832,0.260111182928085,0.0,0.0,0.0,0.0,0.0,0.0,9.63646221160889,0.0,0.0,0.0,0.0,0.491667807102203,8.21460342407227,9.48432064056396,0.0,6.56834268569946,16.9049129486084,0.616876184940338,356.849990844727,0.0,4.79024696350098,-0.166057482361794,28.0790271759033,0.0,0.0,3.16466569900513,3.0,4.0,1.0,2.38110160827637,0.0,6.0,2.0,8.08230304718018,0.0,-129.204803466797,0.0,535.059997558594,0.0,565.193481445312,0.0,0.230051502585411,54.224437713623,0.0,0.623537480831146,0.0,0.0,198.0,0.845332324504852,-0.673922300338745,0.0,2.54049110412598,-0.0849437564611435,0.0,0.0,4.0,11.2656564712524,0.0,0.0,0.0,0.0,0.0,0.40214878320694,0.0,0.0,514.855285644531,0.0,3.06080007553101,0.0,5.2702,0.0,448.0,0.0,0.0,102.948844909668,0.0,111.267601013184,0.0,11.7959184646606,6.0,5.12696075439453,0.0,2.86127543449402,2.68646693229675,0.0,0.0,0.0,11.7959183673469,0.855424344539642,0.291666656732559,0.0,2.86127547666009,0.0,2.41360354423523,0.0,13.4745693206787,0.855424370683894,0.857122421264648,7.38313722610474,0.0,39.5343437194824,0.0,9.59415340423584,0.0154555793851614,0.0,8.04552745819092,2.0,64.2765197753906,0.429523855447769,1.0,0.0,8.9014196395874,0.27718311548233,32.7104225158691,1.88668119907379,0.0,9.41585636138916,0.0,74.0370788574219,9.02845096588135,0.0,0.0,7.61427307128906,0.0,139.927490234375,2413.42651367188,21.0,16.5834712982178,5.89081382751465,113.313598632812,27.8911323547363,0.0,3243.2490234375,0.0,0.0,1.74530816078186,0.256413191556931,4.16053533554077,5806.5712890625,26.0,0.0,0.0,2.56172347068787,0.0998027771711349,5480.29931640625,0.212239563465118,2.11999988555908,0.0,0.0,14.8230781555176,3404.0166015625,0.0,0.0,0.0,0.984544396400452,0.0,0.279751896858215,0.0,0.254131346940994,0.376462489366531,0.0,0.970098853111267,0.0,-0.00357348960824311,0.0,21.0,0.0,2.0,0.0,0.406882464885712,-0.103815689682961,0.0,2.74808025360107,0.333333343267441,-0.12751305103302,9.36849689483643,0.0187482293695211,0.0828616917133331,0.0,0.0,3.17463445663452,0.0,0.0,120.0,326.071197509766,0.0,0.0,0.0,0.5,-352.419311523438,0.0,0.0,0.0,6.0,0.0,1.88988161087036,-44.4202842712402,15.5414514541626,34.9739570617676,21.0,7.7707200050354,0.0,32.0832672119141,1.7153844833374,0.0,1.0,0.0,2.55688285827637,0.0,0.0,0.0,0.0,0.0,8.47373390197754,196.866394042969,2.0,11.9985237121582,0.0,78.054,212.774139404297,0.0,0.0,0.0,1.32334041595459,0.0,0.0,2.75688409805298,9.80415439605713,0.0,0.0,0.324377715587616,2.70829272270203,0.142608597874641,0.0,0.0,78.0286026000977,1.02878987789154,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,22.9333782196045,0.0,0.0,3.56348252296448,-0.0439999997615814,-15.2783937454224,5.0,-7.51142740249634,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,5.0,2.41421365737915,14.0,19.220890045166,0.0,0.0,0.0,1.0,1.35355341434479,0.228288814425468,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.549259543418884,0.353553384542465,0.0,0.0,0.0,0.0,0.699970722198486,68.0309982299805,37.2999992370605,0.0,-0.381784737110138,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,126.978248596191,0.0,112.19905090332,0.0,44.0200004577637,0.0,184.866256713867,0.0,0.0,49.717945098877,0.0,0.297832548618317,0.0,0.0,24.0,0.0,-0.198418349027634,0.0,0.0,-0.0975498482584953,0.0,0.0,0.0,5.33082818984985,0.0,0.25,0.0,0.0,0.0,0.414571613073349,0.0,0.0,150.512130737305,0.0,-0.468600004911423,0.0,0.257,2.0,20.0,0.0,0.0,54.0675354003906,0.0,36.0202140808105,0.0,5.0,4.0,6.28482437133789,0.0,4.0,0.0,0.0,0.0,2.0,5.0,4.0,0.0,2.0,4.0,0.0,0.0,0.0,2.58751273155212,4.0,0.0,0.0,0.0,9.55117225646973,0.0,0.0,0.457595139741898,1.0,1.16056776046753,0.0,6.54893827438354,0.411154180765152,0.0,1.0,0.477604061365128,0.215745434165001,4.66418409347534,0.768805027008057,0.25,0.164633721113205,0.0,3.66418385505676,0.0,0.0,0.0,0.0351364202797413,0.0,2.66418385505676,104.984329223633,4.0,0.0,0.0,1.77446901798248,0.0,0.0,89.8929061889648,0.0,1.0,9.51264489401638e-09,2.66947997040745e-09,0.0,63.8594093322754,9.0,0.0,0.0,0.0,0.338190913200378,35.127815246582,0.325980395078659,1.57000005245209,0.0,0.0,2.14856219291687,12.6999979019165,2.0,0.0,1.0,0.542404890060425,0.0,0.0,0.0,0.203314870595932,0.702167451381683,37.3,0.0,0.0,-0.0672179237008095,0.0,4.0,0.0,3.0,0.0,0.4677894115448,0.00201055174693465,0.0,0.0,0.5,-0.0898998230695724,0.219585955142975,0.0816201269626617,0.0534497611224651,0.0,0.0,2.79467725753784,0.0,0.0,14.0,82.6456680297852,0.0,1.0,0.0,1.0,-55.0591850280762,0.0,0.0,0.0,0.0,0.0,2.38110160827637,-27.0691452026367,5.54275465011597,16.0060234069824,4.0,0.0,0.0,5.71204471588135,14.4515542984009,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.27396249771118,194.844711303711,5.0,11.9888439178467,0.0,17.8328,129.807067871094,0.0,1.0,1.0,1.37498533725739,3.0,0.0,0.0,22.6488018035889,0.0,0.0,0.0,0.0,0.552758157253265,0.0,0.0,18.0569000244141,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.0,,0.0,0.0,,2.45199990272522,,7.0,,0.0,5.32192802429199,0.0,0.0,26.0,0.0,0.0,0.0,14.9138488769531,0.0,0.0,20.0,9.26987552642822,104.0,,0.0,0.0,0.0,4.0,9.51916122436523,0.475094169378281,0.5,0.0,0.0,0.0,0.0,0.0,6.87029600143433,0.0,0.338061690330505,0.0,0.0,,4.6957893371582,0.806065320968628,0.0,3.31979608535767,0.953585743904114,,303.17699432373,132.679992675781,2.4961793422699,-0.341592609882355,0.902746856212616,0.0,0.0,1.60859644412994,1.0,0.0,0.0,0.0,2.0,0.0,4.0,,0.0,,0.0,245.110000610352,0.0,,0.0,0.113077633082867,,0.0,,0.0,10.0,353.0,0.107108667492867,,1.0,0.111772589385509,,0.0,4.0,0.0,16.0738277435303,0.0,0.512992799282074,0.0,0.0,1.0,,0.75394743680954,0.0,,0.0,1.40639996528625,0.0,3.9848,1.0,894.0,0.0,3.0,,0.0,,0.0,16.3718814849854,11.0,,0.0,6.40582704544067,2.60760712623596,3.0,0.0,5.0,16.3718820861678,4.25,0.288675129413605,5.0,6.40582726326743,0.0,0.86237245798111,0.0,10.1042881011963,4.25,0.20412415266037,3.38654565811157,0.0,29.5861721038818,0.0,1.34123075008392,,1.0,5.70082187652588,1.0,34.8117256164551,,0.0,1.0,4.18003606796265,,29.0190601348877,,0.19047619047619,2.70586347579956,0.0,48.0468826293945,4.50703191757202,0.0,0.0,1.82236266136169,0.0,39.6226654052734,990.612731933594,21.0,4.44344043731689,1.01451373100281,36.2425765991211,5.24973821640015,0.0,1159.65246582031,0.0,4.0,,,0.604545474052429,1606.17761230469,24.0,0.0,0.0,0.34177154302597,,1282.30590820312,,1.24000000953674,0.0,0.0,,1200.443359375,3.0,0.0,1.0,,10.0,0.235702261328697,0.0,0.809455096721649,,132.68,0.287457466125488,0.0,-0.431308269500732,0.0,21.0,0.0,0.0,0.0,,-0.133136212825775,0.0,0.464041620492935,0.454545468091965,0.298081129789352,1.97796094417572,,-0.279452115297318,0.0,0.0,,0.0,0.0,104.0,,0.0,2.0,0.0,0.833333313465118,,0.0,0.0,0.0,3.0,0.0,1.31037068367004,,10.1799783706665,31.9720726013184,21.0,5.87101554870605,0.0,,,1.0,1.0,0.0,0.458566069602966,0.0,0.0,0.0,10.0,1.0,3.3925347328186,,16.0,11.9974594116211,0.0,64.4168,,0.0,1.0,1.0,,2.0,1.0,0.520062506198883,,0.0,0.0,0.0134987309575081,0.0454271920025349,,3.0,0.0,27.209400177002,0.00269974628463387,0.0,1.0,10.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.0,63.9893493652344,0.0,0.0,9.94420337677002,0.0509999990463257,-80.971549987793,7.0,-16.749792098999,0.0,4.70043992996216,0.0,0.0,14.0,0.0,0.0,0.0,9.68179798126221,1.0,0.0,13.0,6.19837713241577,58.0,13.9843721389771,0.0,0.0,0.617213428020477,3.0,5.34657096862793,0.250635534524918,0.965489387512207,0.0,0.0,0.0,1.10520946979523,1.0,3.65392661094666,0.0,0.0,0.0,0.0,0.635278880596161,2.53512978553772,0.303659737110138,0.0,2.00994086265564,0.273624956607819,0.549196600914001,170.106996536255,74.5800018310547,0.888610601425171,-0.347376614809036,0.229683205485344,0.0,0.0,0.545009255409241,0.0,2.0,0.0,0.0,1.0,0.0,0.0,147.82292175293,0.0,111.930572509766,0.0,328.049987792969,0.0,529.006286621094,0.0,0.0,59.5980644226074,0.0,0.366130203008652,0.0,6.0,159.0,0.0248451996594667,-0.463297873735428,1.0,0.0124225998297334,-0.0958378985524178,0.0,1.0,0.0,12.7768630981445,0.0,0.200000002980232,0.0,0.0,0.0,0.364120185375214,0.0,0.0,270.234619140625,0.0,-1.18350005149841,0.0,0.702799999999999,4.0,274.0,0.0,1.0,110.782768249512,0.0,140.183532714844,0.0,11.0769233703613,8.0,8.16562938690186,0.0,5.671875,0.810617208480835,4.0,0.0,5.0,11.0769230769231,4.15224933624268,0.0,5.0,5.671875,0.0,0.117851130664349,0.0,7.05928993225098,4.1522491349481,0.0,1.31037068367004,0.0,24.9851379394531,0.0,0.0,0.353594660758972,2.0,3.63535928726196,2.0,15.6289024353027,0.359408676624298,0.0,2.0,2.33583331108093,0.150772958993912,14.6889133453369,1.49931693077087,0.230769230769231,1.26175963878632,0.0,18.7682266235352,1.30889523029327,0.0,0.0,0.699512898921967,0.0,16.6020431518555,567.8330078125,13.0,1.46999847888947,0.40282267332077,13.159294128418,1.86094164848328,0.0,609.700012207031,0.0,3.0,1.26374292373657,0.127083361148834,0.14593917131424,730.507019042969,22.0,0.0,0.0,0.0674886777997017,0.291607767343521,630.098449707031,0.198022246360779,1.78999996185303,0.0,0.0,21.7366809844971,460.453002929688,5.0,0.0,1.0,0.646405339241028,6.0,0.0,0.0,0.332107037305832,0.633869826793671,74.58,0.102062076330185,0.0,-0.150284215807915,0.0,13.0,0.0,0.0,0.0,0.802093207836151,-0.0339791215956211,0.0,0.0589255653321743,0.5,0.119460359215736,1.40067219734192,0.0467215813696384,-0.20066311955452,0.0,0.0,7.18114376068115,0.0,0.0,58.0,153.063491821289,0.0,1.0,0.0,1.0,-193.685180664062,0.0,0.0,1.0,0.0,0.0,3.30192732810974,-40.0657539367676,8.62838172912598,15.995922088623,13.0,4.49915361404419,0.0,45.2873649597168,0.336286753416061,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,4.54146003723145,264.994049072266,12.0,11.8500003814697,0.0,47.441,335.321105957031,0.0,2.0,1.0,1.35880768299103,2.0,0.0,0.234364375472069,19.5323104858398,0.0,0.0,0.0,0.0170103460550308,0.274479508399963,0.0,0.0,47.5084991455078,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,370.494171142578,0.0,0.0,28.0978546142578,1.73099994659424,-2106.88452148438,50.0,-100.200004577637,0.333333343267441,6.64385604858398,1.0,0.0,67.0,0.0,0.0,0.0,38.5513114929199,0.0,0.60151731967926,50.0,23.26194190979,226.0,1.90451967716217,0.0,4.0,7.78535652160645,31.0,21.4922695159912,0.283436745405197,0.0,4.0,0.0,0.0,8.43891620635986,4.0,13.6391639709473,0.0,0.0,0.0,0.0,0.455509811639786,10.2030916213989,2.86808753013611,0.0,7.80283355712891,3.33178734779358,0.943778574466705,662.365983009338,288.510009765625,4.33341693878174,-0.39342188835144,3.65672850608826,0.0,0.0,2.8762583732605,0.0,0.0,14.0,0.0,0.0,0.0,20.0,366.721496582031,0.0,320.274353027344,0.0,9214.16015625,0.0,5889.77392578125,0.0,0.0,133.127670288086,0.0,0.345384538173676,0.0,0.0,1620.0,0.0,-1.96409392356873,0.0,0.0,-0.0934091135859489,0.0,0.0,10.0,73.4192123413086,0.0,7.88361215591431,0.0,0.0,0.0,0.488202482461929,3.92770051956177,0.0,668.991088867188,0.0,-4.60459995269775,0.0,-3.49139999999999,6.0,11054.0,0.0,4.0,702.206359863281,0.0,3993.22802734375,0.0,50.0,21.0,37.681999206543,0.0,27.5625,4.36735963821411,0.0,0.0,11.0,50.0,24.1229667663574,0.0,15.0,27.5625,0.0,0.733301997184753,0.0,29.6468296051025,24.1229672532858,0.0,18.2536315917969,0.0,112.31078338623,0.0,0.0,0.354076534509659,4.0,17.3447036743164,6.0,61.9770240783691,0.413227051496506,9.0,7.0,13.6074419021606,0.203410133719444,54.8117485046387,5.71538829803467,0.63265306122449,8.61160182952881,0.0,76.2852096557617,6.76315259933472,0.0,0.0,5.67879629135132,0.0,78.1247863769531,2751.74194335938,49.0,8.44970035552979,3.60171437263489,91.8885192871094,12.2703666687012,3.0,3028.30224609375,0.0,31.0,4.4367618560791,0.15790393948555,2.13798570632935,3817.12817382812,109.0,0.0,0.0,1.36850333213806,0.229014441370964,4121.736328125,0.0462505519390106,3.44000005722046,0.0,0.0,207.545303344727,4517.76220703125,16.0,0.0,3.0,0.645923495292664,0.0,0.0,0.0,1.58742237091064,0.654615461826324,301.45,0.0,0.0,-0.684777438640594,0.0,49.0,0.0,0.0,2.0,3.7225935459137,0.217532187700272,0.0,0.0,0.476190477609634,0.176066890358925,21.2023410797119,0.0351281650364399,-1.26083564758301,0.0,0.0,17.9457035064697,0.0,0.0,226.0,357.719116210938,0.0,6.0,0.0,0.909090936183929,-2034.23681640625,0.0,0.0,0.0,0.0,0.0,14.2584552764893,-96.7449951171875,11.1920433044434,16.0093593597412,49.0,35.7020988464355,0.0,690.70703125,0.10327073931694,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.94511389732361,677.993469238281,3.0,11.9961042404175,0.0,170.6585,3855.53686523438,0.0,8.0,7.0,1.3569393157959,20.0,0.0,1.8962630033493,36.382682800293,0.0,0.0,0.0,0.191798701882362,0.0690142884850502,0.0,0.0,161.808502197266,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0,54.9699821472168,0.0,0.0,8.62560367584229,1.28199994564056,-63.8350257873535,0.0,-9.63296127319336,0.0,4.90689039230347,0.0,0.0,24.0,0.0,0.0,0.0,10.4138488769531,1.0,0.0,15.0,7.25402021408081,84.0,12.526008605957,0.0,2.0,1.04397451877594,0.0,6.79400014877319,0.110833071172237,0.5,0.0,0.0,0.0,2.14426136016846,1.0,6.01870203018188,0.0,0.0,0.0,0.0,0.447465807199478,5.01561307907104,1.39522325992584,0.0,4.33038425445557,1.92890560626984,0.846901714801788,186.152996063232,,3.0003650188446,-0.29286715388298,2.49486064910889,0.0,0.0,2.17685413360596,0.0,5.0,1.0,0.0,2.0,0.0,1.0,65.5611114501953,0.0,181.840515136719,0.0,814.030029296875,0.0,504.841400146484,0.0,0.0416666679084301,42.345874786377,0.0,0.290859013795853,0.0,6.0,186.0,0.160207107663155,-0.337766021490097,0.0,0.256880134344101,-0.0509702488780022,0.0,2.0,3.0,17.7181053161621,0.0,0.0,0.0,0.0,0.0,0.409951001405716,0.0,0.0,369.170806884766,0.0,0.0472999997437,0.0,2.4371,1.0,330.0,0.0,2.0,134.021865844727,0.0,155.635650634766,0.70710676908493,10.1730108261108,7.0,8.77614212036133,0.0,3.78559994697571,1.07690334320068,4.0,0.0,1.0,10.1730103806228,1.6457142829895,0.0,1.0,3.7856,0.0,0.358304977416992,0.0,8.74855899810791,1.64571428571429,0.0,7.24288654327393,0.0,34.4218940734863,0.0,0.0,0.15080814063549,3.0,5.45923089981079,1.0,16.079963684082,0.529376745223999,0.0,3.0,4.51051473617554,0.246005609631538,17.8309268951416,2.12194681167603,0.0,3.4849259853363,0.0,26.7170867919922,2.82085967063904,0.0,0.0,2.60773539543152,0.0,25.8280372619629,1085.28540039062,17.0,4.25422382354736,1.95710909366608,18.1909141540527,6.35921239852905,0.0,1308.25805664062,0.0,0.0,1.26833164691925,0.147042647004128,1.14622843265533,1919.77612304688,30.0,0.0,0.0,0.696501433849335,0.20521380007267,1743.04187011719,0.161911249160767,2.45000004768372,0.0,0.0,20.4405422210693,1192.01025390625,3.0,0.0,0.0,0.849191844463348,6.0,0.0785674229264259,0.0,0.128570348024368,0.709140956401825,55.43,0.361111104488373,0.0,-0.0837952494621277,0.0,17.0,0.0,0.0,0.0,0.823504567146301,0.0525456219911575,0.0,0.667927622795105,0.428571432828903,-0.041881013661623,0.00223728991113603,0.0464366190135479,0.0148289557546377,0.0,0.0,5.2353253364563,0.0,0.0,84.0,126.445701599121,0.0,0.0,0.0,0.75,-146.837677001953,0.0,0.0,2.0,0.0,0.0,4.50879764556885,-22.1583957672119,10.4352607727051,14.0050926208496,17.0,10.8201303482056,1.0,43.1561470031738,3.55673575401306,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.82257175445557,308.286224365234,7.0,11.8500003814697,0.0,60.7471,358.003723144531,0.0,3.0,0.0,1.38679361343384,0.0,0.0,0.632979512214661,20.1874809265137,0.0,0.0,0.0,0.1385707706213,0.252102106809616,0.0,0.0,61.2617988586426,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,29.6940269470215,0.0,,6.27086448669434,2.93799996376038,-13.1043510437012,2.0,-1.77583074569702,0.0,4.0,,,7.0,0.0,,0.0,5.81999111175537,1.0,0.0,8.0,3.9318516254425,34.0,4.71219968795776,,0.0,2.00414514541626,1.0,2.91228413581848,0.0900528952479362,0.0,0.0,0.0,,0.5,1.0,2.30209517478943,,0.0,,0.0,0.568751096725464,1.59538793563843,0.253933906555176,,1.10517168045044,0.253933906555176,0.843566119670868,96.0879974365234,0.0,0.348461717367172,-0.210048526525497,0.169289261102676,0.0,0.0,0.144337564706802,0.0,5.0,1.0,0.0,0.0,,1.0,0.0,0.0,149.721267700195,,268.0,0.0,145.543273925781,,0.0,15.9981813430786,,0.273009449243546,,6.0,60.0,0.0320750139653683,-0.120482534170151,,0.0226804614067078,-0.016327140852809,,1.0,0.0,10.9320697784424,,0.0,,0.0,,0.342279940843582,0.0,,329.796234130859,0.0,1.51470005512238,0.0,2.249,0.0,64.0,,1.0,79.0715408325195,0.0,34.8952751159668,0.0,6.125,5.0,3.50030946731567,0.0,3.11111116409302,0.20412415266037,5.0,,0.0,6.125,1.79999995231628,0.0,0.0,3.11111111111111,,0.0,,5.09385824203491,1.8,0.0,0.0,,20.7479305267334,,0.0,0.0,0.0,2.97134375572205,0.0,8.0,0.432934492826462,0.0,0.0,1.83915197849274,0.243496358394623,8.0,1.52693271636963,0.125,1.25107300281525,0.0,9.0,0.492799282073975,0.0,,0.713712811470032,0.0,7.0,380.579162597656,8.0,0.594861328601837,0.407100260257721,3.0,0.492799282073975,0.0,395.764465332031,,1.0,0.444004207849503,0.0708043053746223,0.123928338289261,444.308013916016,18.0,,,0.0453609228134155,0.264274507761002,321.839263916016,0.140554934740067,2.33999991416931,,0.0,9.15285110473633,118.681030273438,0.0,0.0,0.0,1.0,6.0,0.0,,0.00121357454918325,0.726990580558777,0.0,0.102062076330185,0.0,-0.000279268540907651,,8.0,0.0,0.0,,0.320830166339874,-0.000278649618849158,,0.0721687823534012,0.400000005960464,-4.63812102680095e-05,2.2943160533905,0.0321821495890617,-2.44767352342024e-06,,0.0,4.29992771148682,,,34.0,90.0374908447266,,,,0.666666686534882,-39.7346878051758,,,,0.0,0.0,7.73231601715088,-5.38462972640991,8.12963104248047,12.1500825881958,8.0,3.96540641784668,,18.3389129638672,2.75489544868469,0.0,1.0,0.0,0.0,,0.0,,6.0,,5.44758939743042,239.758758544922,6.0,11.8500003814697,0.0,35.82,105.808586120605,,0.0,,1.34396553039551,2.0,,0.117851130664349,10.6135520935059,,,0.0,0.0,0.139904662966728,,0.0,40.0862007141113,0.0,,,4.0,,,0.0,
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,130.127807617188,0.0,0.0,10.9197473526001,1.60500001907349,-205.586364746094,14.0,-24.3469181060791,1.5,4.80735492706299,0.0,0.0,15.0,0.0,0.0,0.0,10.8639612197876,0.0,0.0,14.0,6.6819806098938,56.0,0.512704849243164,0.0,0.0,0.0,9.0,5.12132024765015,0.4540795981884,0.0,0.0,0.0,0.0,0.0,0.0,3.40165042877197,0.0,0.0,0.0,0.0,0.493838638067245,2.18566012382507,0.290619105100632,0.0,1.81066012382507,0.3820461332798,0.701566994190216,273.394994735718,54.5699996948242,0.717830061912537,-0.282609671354294,0.454724550247192,0.0,0.0,0.375,0.0,0.0,6.0,0.0,0.0,3.0,0.0,81.9753036499023,0.0,24.7445831298828,0.0,443.079986572266,0.0,825.763671875,0.0,0.0,72.0107192993164,0.0,0.476328909397125,0.0,0.0,153.0,0.0,-0.752542614936829,0.0,0.0,-0.0891211554408073,0.0,0.0,0.0,28.5644836425781,0.0,0.0,0.0,0.0,0.0,0.274109154939651,1.5,0.0,440.699554443359,0.0,2.20379996299744,0.0,2.8607,0.0,343.0,0.0,6.0,143.061187744141,0.0,226.019546508789,0.0,14.0,8.0,13.2912750244141,0.0,8.31999969482422,0.926776707172394,0.0,0.0,4.0,14.0,7.03999996185303,0.176776692271233,4.0,8.32,0.0,0.0,0.0,9.94847011566162,7.04,0.0,0.0,0.0,31.9395160675049,0.0,0.0,0.156838044524193,0.0,5.86736965179443,0.0,45.8865509033203,0.459947735071182,0.0,0.0,3.56560683250427,0.347104907035828,29.5924949645996,3.7902979850769,0.692307692307692,1.8172310590744,0.0,31.2348213195801,1.43566012382507,0.0,0.0,1.13718342781067,0.0,31.5213031768799,473.231994628906,13.0,2.03033018112183,0.808054089546204,37.8250007629395,2.18566012382507,0.0,463.309326171875,0.0,9.0,0.87349808216095,0.0799925178289413,0.352955520153046,486.859802246094,26.0,0.0,0.0,0.190254852175713,0.179676935076714,494.750061035156,0.287396132946014,1.24000000953674,0.0,0.0,32.4873008728027,508.587005615234,4.0,0.0,0.0,0.843161940574646,0.0,0.0,0.0,0.72691822052002,0.523671090602875,54.57,0.0,0.0,-0.600496709346771,0.0,13.0,0.0,0.0,3.0,0.827337682247162,0.420245885848999,0.0,0.0,0.5,-0.0550851002335548,4.85673427581787,0.0486523061990738,-0.495197027921677,0.0,0.0,6.25595140457153,0.0,0.0,56.0,248.965133666992,1.0,1.0,0.0,1.0,-393.335113525391,0.0,0.0,0.0,3.0,0.0,4.17312145233154,-46.5813827514648,6.59544563293457,34.9710578918457,13.0,0.0,0.0,64.1193618774414,7.12447643280029,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.52768158912659,273.709716796875,5.0,11.9985628128052,0.0,57.6225,432.428588867188,0.0,0.0,0.0,1.22789549827576,2.0,0.0,0.182665541768074,25.4293365478516,0.0,0.0,0.0186432246118784,0.0,0.178247466683388,0.0,0.0,56.1287002563477,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,39.2492141723633,0.0,0.0,3.33311676979065,0.742999970912933,-17.4434719085693,4.0,-6.1046895980835,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,4.0,1.73205077648163,12.0,26.4012451171875,0.0,0.0,0.0,0.0,1.73205077648163,0.109367303550243,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.666223466396332,0.0,0.0,0.0,0.0,0.0,0.857484340667725,70.0960006713867,62.6500015258789,0.0,-0.298427104949951,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.3189964294434,0.0,61.4289360046387,0.0,52.0200004577637,0.0,138.914459228516,0.0,0.0,34.0730285644531,0.0,0.401735305786133,0.0,0.0,9.0,0.0,-0.178542643785477,0.0,0.0,-0.062484547495842,0.0,0.0,0.0,7.74603509902954,0.0,0.0,0.0,0.0,0.0,0.2192362844944,0.0,0.0,273.249694824219,0.0,0.555599987506866,0.0,0.9134,1.0,9.0,0.0,1.0,58.4499778747559,0.0,25.9768390655518,0.0,4.0,2.0,4.54547214508057,0.0,1.33333337306976,0.577350258827209,0.0,0.0,2.0,4.0,,0.0,2.0,1.33333333333333,0.0,0.0,0.0,3.34164071083069,0.0,0.0,0.0,0.0,10.853964805603,0.0,0.0,0.125793129205704,2.0,1.42082035541534,1.0,10.4877414703369,0.564017474651337,0.0,2.0,1.25623059272766,0.287276655435562,4.83597040176392,0.957526624202728,0.0,0.0,0.0,6.94943475723267,0.0,0.0,0.0,0.0,0.0,0.0,162.695770263672,3.0,0.0,0.0,0.0,0.0,0.0,134.804580688477,0.0,0.0,0.174584671854973,0.0523788072168827,0.0,103.386726379395,9.0,1.0,0.0,0.0,0.245258405804634,0.0,0.421717315912247,1.46000003814697,0.0,0.0,2.6589527130127,0.0,1.0,0.0,0.0,0.874206840991974,0.0,0.0,0.0,0.0396737493574619,0.598264694213867,62.65,0.0,0.0,-0.0134777948260307,0.0,3.0,0.0,0.0,0.0,0.265885919332504,-0.00635908078402281,0.0,0.0,0.5,0.0,0.30869135260582,0.0465251728892326,0.0,0.0,0.0,2.20100545883179,0.0,0.0,12.0,125.569885253906,0.0,0.0,0.0,1.0,-55.8068428039551,0.0,0.0,0.0,0.0,0.0,0.0,-19.5307140350342,7.7129545211792,31.972677230835,3.0,0.0,1.0,6.36001062393188,17.0725288391113,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.37799692153931,186.998825073242,2.0,11.9986572265625,0.0,22.3867,83.1076126098633,0.0,1.0,0.0,1.44947719573975,2.0,0.0,0.335410207509995,14.5423135757446,0.0,0.0,0.0,0.0,0.671462893486023,0.0,0.0,20.3145999908447,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0,55.2880744934082,0.0,0.0,4.85952520370483,-0.628000020980835,-69.8277206420898,0.0,-14.3019495010376,0.0,4.16992521286011,0.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,9.0,4.19837713241577,42.0,9.89018440246582,0.0,0.0,0.0,0.0,3.87279200553894,0.267417252063751,0.5,0.0,2.0,0.0,0.0,0.0,2.86036610603333,0.0,0.0,0.0,0.0,0.497776180505753,1.81676292419434,0.194138810038567,0.0,1.33160018920898,0.152373015880585,0.56568706035614,127.053997039795,66.2399978637695,0.504473328590393,-0.342495083808899,0.134948149323463,0.0,0.0,0.0680413842201233,0.0,1.0,0.0,0.0,1.0,0.0,0.0,257.650207519531,0.0,-4.66709756851196,0.0,72.0500030517578,0.0,417.041687011719,0.0,0.0,73.8392028808594,0.0,0.507066965103149,0.0,6.0,67.0,0.0144337564706802,-0.640415370464325,0.0,0.0183653924614191,-0.131168365478516,0.0,3.0,0.0,7.12262105941772,0.0,0.25,0.0,0.0,0.0,0.611700773239136,0.0,0.0,72.5543594360352,0.0,0.0270000007003546,0.0,0.0268999999999999,2.0,84.0,0.0,0.0,53.7469749450684,0.0,67.88134765625,0.0,7.11111116409302,5.0,10.0800905227661,0.0,2.72222232818604,0.760079681873322,1.0,0.0,4.0,7.11111111111111,1.70414197444916,0.0,4.0,2.72222222222222,0.0,0.16666667163372,0.0,4.24416923522949,1.70414201183432,0.0,1.65096366405487,0.0,13.4013786315918,0.0,0.0,0.780274510383606,2.0,2.10389018058777,0.0,12.7709579467773,0.472103238105774,0.0,2.0,1.34154677391052,0.372571408748627,10.9107103347778,1.81052005290985,0.0,0.712881088256836,0.0,15.8484191894531,1.47827804088593,0.0,0.0,0.349135011434555,0.0,14.4571304321289,267.369018554688,9.0,1.55802857875824,0.183533772826195,6.24181222915649,2.07593297958374,0.0,291.702667236328,0.0,0.0,1.74433409938501e-08,3.58951535162078e-09,0.043185755610466,363.823822021484,12.0,0.0,0.0,0.00243975012563169,0.22057144343853,272.9501953125,0.2115718126297,1.35000002384186,0.0,0.0,5.52028512954712,92.3866653442383,2.0,0.0,0.0,0.219725504517555,6.0,0.0,0.0,0.370135307312012,0.492933034896851,66.24,0.0680413842201233,0.0,-0.230811432003975,0.0,9.0,0.0,0.0,0.0,0.622564494609833,0.0815199613571167,0.0,0.20412415266037,0.400000005960464,-0.0327853038907051,0.00072900002123788,0.0924481675028801,-0.0322672575712204,0.0,0.0,3.04900503158569,0.0,0.0,42.0,167.435821533203,0.0,0.0,0.0,0.666666686534882,-211.468078613281,0.0,0.0,0.0,1.0,0.0,0.0,-43.3123931884766,6.42212104797363,18.998405456543,9.0,1.88988161087036,0.0,10.379810333252,3.98553514480591,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,3.8194625377655,162.76872253418,8.0,11.9886379241943,0.0,25.3196,205.573623657227,0.0,2.0,2.0,1.58158016204834,0.0,0.0,0.149275839328766,30.5268077850342,0.0,0.0,0.0,0.0109108947217464,0.271101921796799,1.0,0.0,26.5935001373291,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,0.0,144.58415222168,0.0,0.0,18.4116725921631,1.69200003147125,-464.523498535156,7.0,-38.1907196044922,2.1699595451355,6.04439401626587,0.0,0.0,68.0,0.0,0.0,0.0,24.3445701599121,1.0,1.97504723072052,33.0,15.3753709793091,188.0,3.2625777721405,0.0,2.0,5.76591777801514,9.0,15.7290410995483,0.263158529996872,0.0,0.0,0.0,0.0,11.6616764068604,6.0,12.2074098587036,0.0,0.0,0.0,3.79684972763062,0.517108142375946,11.0298662185669,5.51024580001831,0.0,9.45617294311523,9.03449058532715,0.750834286212921,432.254988670349,120.889999389648,7.36809682846069,-0.387696117162704,13.1152296066284,0.0,0.0,5.57753610610962,3.0,1.0,4.0,2.38110160827637,2.0,0.0,7.0,195.465057373047,0.144337564706802,328.584777832031,0.0,3844.09008789062,0.155502110719681,2334.35400390625,0.0,0.0481125228106976,78.3953704833984,0.0,0.273880630731583,0.0,0.0,658.0,0.41952982544899,-0.879930436611176,0.0,1.01448142528534,-0.0723433271050453,0.0,0.0,6.0,49.6230392456055,0.0,0.736806273460388,0.0,0.0,0.0,0.39946249127388,3.90105700492859,0.0,531.108642578125,0.0,-0.0489999987185001,0.0,1.6927,3.0,2739.0,0.0,8.0,383.3251953125,0.0,1231.556640625,0.0,26.0740737915039,12.0,18.7692966461182,0.0,9.14149856567383,3.92104625701904,0.0,0.0,9.0,26.0740740740741,4.08163261413574,0.216506347060204,9.0,9.14149821640904,0.0,1.61692142486572,0.0,20.0830783843994,3.8939967550027,0.482198655605316,10.6722364425659,0.0,72.1289596557617,0.0,9.88766956329346,0.269023030996323,1.0,11.5360136032104,4.0,39.9702224731445,0.39742437005043,4.0,1.0,10.5061006546021,0.217491194605827,40.6492881774902,4.00437641143799,0.25,7.8575611114502,0.0,63.6331558227539,8.65657520294189,0.0,0.0,6.18275213241577,0.0,79.2898941040039,2486.20092773438,36.0,16.0904636383057,4.69071102142334,83.7248229980469,27.0218086242676,0.0,3155.8564453125,0.0,9.0,2.10510659217834,0.114335440099239,3.27431917190552,5007.6279296875,67.0,0.0,0.0,2.10727214813232,0.251130044460297,6044.24951171875,0.0816337987780571,3.10999989509583,0.0,0.25,83.5896530151367,5482.34814453125,9.0,0.269337564706802,1.0,0.730976998806,0.0,0.0481125228106976,0.0,1.25618600845337,0.726119339466095,120.89,0.741481244564056,0.0,-0.612041234970093,0.0,36.0,0.0,1.0,5.0,2.33289408683777,0.0353431180119514,0.0,2.04843640327454,0.5,-0.0454044379293919,0.00240099988877773,0.035554014146328,-0.0120392255485058,0.0,0.0,12.302188873291,0.0,0.0,188.0,198.99446105957,0.0,3.0,0.0,1.0,-639.334350585938,0.0,0.0,0.0,0.0,0.0,2.43184924125671,-52.5627593994141,13.7884788513184,16.0033874511719,36.0,13.6559495925903,0.0,205.704345703125,0.231054559350014,0.0,1.0,0.0,5.93789196014404,0.0,0.0,0.0,0.0,0.0,4.13779020309448,527.579223632812,3.0,11.996636390686,0.0,113.7868,1695.01953125,0.0,1.0,1.0,1.31399500370026,4.0,0.0,2.44982624053955,25.8326110839844,0.0,0.0,0.186004236340523,1.07611048221588,0.120464108884335,0.0,2.0,113.26969909668,0.361660152673721,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,23.8973159790039,0.0,0.0,4.12564039230347,0.46000000834465,-8.7711238861084,2.0,-2.45341062545776,0.0,3.80735492706299,0.0,,4.0,0.0,,0.0,5.11288404464722,0.0,0.0,7.0,3.4318516254425,30.0,1.49035620689392,,0.0,0.0,1.0,2.55873084068298,0.0977471917867661,0.0,0.0,0.0,,0.0,0.0,2.05209517478943,,1.0,0.0,0.0,0.413945019245148,1.41861128807068,0.182246178388596,0.0,0.492799282073975,0.207735031843185,0.644001483917236,92.0569982528687,32.6699981689453,0.20412415266037,-0.162973523139954,0.040824830532074,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,,2.0,0.0,0.0,179.337432861328,,183.029998779297,0.0,119.639556884766,,0.111803397536278,16.2306079864502,0.0,0.224911570549011,1.0,0.0,44.0,0.0500000007450581,-0.0825501680374146,1.0,0.020412415266037,-0.0230904780328274,0.0,0.0,0.0,10.3636560440063,,0.0,,0.0,0.0,0.417366832494736,0.0,0.0,325.963256835938,0.0,-0.666599988937378,0.0,0.7015,0.0,43.0,0.0,2.0,82.3547286987305,0.0,30.2269763946533,0.0,5.14285707473755,4.0,2.83717155456543,0.0,2.34375,0.20412415266037,0.0,,3.0,5.14285714285714,1.1851851940155,0.0,3.0,2.34375,,0.0,0.0,4.13110256195068,1.18518518518519,0.0,0.0,,15.3763437271118,0.0,0.0,0.0,0.0,2.51502966880798,0.0,8.49444484710693,0.586648046970367,0.0,0.0,1.74241960048676,0.372879594564438,8.24582481384277,1.53836715221405,0.142857142857143,1.19792556762695,0.0,9.21820735931396,0.492799282073975,0.0,,0.782087981700897,0.0,4.99655437469482,241.054504394531,7.0,0.594861328601837,0.157735019922256,2.66418385505676,0.20412415266037,0.0,255.353698730469,,1.0,0.459586054086685,0.111397512257099,0.040824830532074,290.967102050781,15.0,0.0,,0.0,0.136792168021202,100.647361755371,0.122495785355568,1.57000005245209,,0.0,4.95803165435791,39.5500373840332,1.0,0.0,0.0,1.0,0.0,0.144337564706802,,0.0585289783775806,0.775088429450989,32.67,0.102062076330185,0.0,-0.0315862894058228,,7.0,0.0,0.0,0.0,0.284483700990677,0.032451119273901,,0.102062076330185,0.5,-0.0246056914329529,0.444355547428131,0.0267022754997015,-0.00552362622693181,0.0,0.0,2.12768721580505,0.0,,30.0,73.3129119873047,0.0,1.0,0.0,1.0,-26.9083213806152,0.0,0.0,0.0,0.0,0.0,4.24264049530029,-7.52664756774902,6.7030177116394,15.9949169158936,7.0,0.0,0.0,10.5879726409912,2.72611689567566,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,3.12324786186218,252.650344848633,3.0,11.8999996185303,0.0,24.3822,92.7312393188477,0.0,0.0,0.0,1.41795992851257,0.0,0.0,0.100000001490116,8.70396137237549,,,0.0,0.0,0.443878471851349,0.0,0.0,23.9046993255615,0.0,,0.0,3.0,,,0.0,0.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,55.3478965759277,0.0,0.0,7.96854066848755,-1.49500000476837,-64.4780654907227,10.0,-12.286789894104,0.0,4.32192802429199,1.0,0.0,9.0,0.0,0.0,0.0,7.98312759399414,0.0,0.0,10.0,4.680739402771,38.0,8.59170532226562,0.0,0.0,1.31037068367004,5.0,3.71708273887634,0.295259267091751,0.0,1.0,0.0,0.0,0.365148365497589,1.0,2.40109062194824,0.0,0.0,0.0,0.0,0.604347229003906,1.0496461391449,0.251847326755524,0.0,0.607710719108582,0.199702873826027,0.784647762775421,150.137998580933,88.620002746582,0.394337564706802,-0.349697142839432,0.206968367099762,0.0,0.0,0.16666667163372,0.0,0.0,3.0,0.0,0.0,0.0,2.0,109.588241577148,0.0,99.1001663208008,0.0,394.040008544922,0.0,449.592071533203,0.0,0.0,48.4450187683105,0.0,0.371608406305313,0.0,0.0,98.0,0.0,-0.432908773422241,0.0,0.0,-0.0824940875172615,0.0,0.0,1.0,16.7896919250488,0.0,0.5,0.0,0.0,0.0,0.572534441947937,0.0,0.0,276.341094970703,0.0,-0.479900002479553,0.0,-1.51,1.0,143.0,0.0,3.0,93.5935592651367,0.0,109.032707214355,0.0,10.0,7.0,6.40956449508667,0.0,5.76000022888184,0.569035589694977,0.0,0.0,2.0,10.0,5.53086423873901,0.0,3.0,5.76,0.0,0.235702261328697,0.0,6.85622787475586,5.53086419753086,0.0,1.0,0.0,24.8323097229004,0.0,0.0,0.283959329128265,1.0,4.39714527130127,1.0,18.036678314209,0.367802113294601,0.0,1.0,3.32417607307434,0.216204792261124,13.169939994812,1.72283661365509,0.555555555555556,2.02714014053345,0.0,15.1105937957764,1.20710682868958,0.0,0.0,1.18738877773285,0.0,12.6070861816406,506.337524414062,9.0,0.617851138114929,0.670563280582428,10.4474334716797,0.603553414344788,0.0,495.255218505859,0.0,5.0,0.864783704280853,0.108524732291698,0.376270294189453,499.298583984375,23.0,0.0,0.0,0.106932736933231,0.256452858448029,425.739562988281,0.236818790435791,1.67999994754791,0.0,0.0,15.4136590957642,297.954071044922,3.0,0.0,0.0,0.716040670871735,0.0,0.0,0.0,0.267620921134949,0.628391563892365,93.07,0.0,0.0,-0.100243918597698,0.0,9.0,0.0,0.0,0.0,0.732050776481628,-0.0597582273185253,0.0,0.0,0.428571432828903,0.0223692487925291,0.230304002761841,0.0430341176688671,-0.0409503616392612,0.0,0.0,5.38091993331909,1.0,0.0,38.0,143.414581298828,0.0,1.0,0.0,0.75,-167.072189331055,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-31.8368892669678,9.13381862640381,31.9720706939697,9.0,2.40685200691223,0.0,31.3991317749023,0.707525014877319,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.083909034729,242.514755249023,3.0,11.9963550567627,0.0,42.1196,282.519866943359,0.0,2.0,1.0,1.54468381404877,4.0,0.0,0.170555755496025,16.6081295013428,0.0,0.0,0.0,0.0215165745466948,0.283540487289429,0.0,0.0,40.1720008850098,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,15.4530906677246,0.0,0.0,3.29497289657593,-0.275000005960464,-4.6207389831543,5.0,-2.09349989891052,0.0,3.32192802429199,0.0,,2.0,0.0,0.0,0.0,4.28445720672607,0.0,0.5,5.0,2.27005553245544,16.0,4.37881994247437,0.0,0.0,0.0,1.0,1.80209517478943,0.173324480652809,0.0,0.0,0.0,0.0,0.0,2.0,0.816496610641479,,1.0,0.0,0.0,0.645217478275299,0.0,0.0816496610641479,0.0,0.0,0.0,0.953506112098694,68.0349988937378,32.6699981689453,0.0,-0.275394976139069,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,170.412368774414,0.0,80.0299987792969,0.0,83.8946685791016,,0.0,15.3605871200562,0.0,0.196308359503746,1.0,0.0,19.0,0.0,-0.0586995594203472,1.0,0.0,-0.0265947785228491,0.0,0.0,0.0,8.17724227905273,0.0,0.0,,0.0,0.0,0.344836950302124,0.0,0.0,280.568084716797,0.0,0.0908000022172928,0.0,0.2294,0.0,18.0,0.0,0.0,63.2653656005859,0.0,18.9174270629883,0.0,5.0,3.0,2.21619081497192,0.0,2.25,0.40824830532074,0.0,0.0,3.0,5.0,4.0,0.0,3.0,2.25,,0.0,0.0,3.30267548561096,4.0,0.0,0.0,,10.5227575302124,0.0,0.0,0.0,0.0,1.27700138092041,0.0,6.49444532394409,0.437115848064423,0.0,0.0,0.928863227367401,0.351259112358093,5.24582433700562,1.15738928318024,0.25,0.163299322128296,0.0,4.88583660125732,0.40824830532074,0.0,,0.0,0.0,2.66418385505676,103.42862701416,4.0,0.0,0.0,0.0,0.0,0.0,89.8000946044922,,1.0,0.291076570749283,0.0883395969867706,0.0,79.2500381469727,11.0,0.0,0.0,0.0,0.170300960540771,27.2843933105469,0.138189539313316,1.35000002384186,,0.0,3.01149106025696,0.0,1.0,0.0,0.0,1.0,0.0,0.0,,0.0653609186410904,0.803691625595093,32.67,0.0,0.0,-0.041026946157217,0.0,4.0,0.0,0.0,0.0,0.240317568182945,0.0393256060779095,0.0,0.0,0.333333343267441,-0.0309791192412376,0.0082446401938796,0.0281533822417259,0.0,0.0,0.0,1.84650695323944,0.0,0.0,16.0,55.0778617858887,0.0,1.0,0.0,0.5,-16.4692249298096,0.0,0.0,0.0,0.0,0.0,0.0,-7.46164655685425,5.63900327682495,16.0168151855469,4.0,0.0,0.0,6.92853164672852,4.37461805343628,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.82572150230408,225.490234375,3.0,11.9989995956421,0.0,19.482,67.4254379272461,0.0,0.0,0.0,1.42717027664185,0.0,0.0,0.200000002980232,7.8989405632019,,,0.0,0.0,0.565301597118378,0.0,0.0,20.050500869751,0.0,0.0,0.0,2.0,,,0.0,0.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,41.8266067504883,0.0,0.0,5.26193475723267,-0.27700001001358,-36.6985054016113,0.0,-8.30999755859375,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,8.0,3.78769373893738,36.0,13.9253196716309,0.0,0.0,0.0,0.0,3.37694931030273,0.22392526268959,0.5,0.0,1.0,0.0,0.0,0.0,2.19858479499817,0.0,0.0,0.0,0.0,0.449119031429291,1.73736357688904,0.20674255490303,0.0,0.971404492855072,0.235394597053528,0.558733403682709,124.123999595642,84.8099975585938,0.451184451580048,-0.344622194766998,0.176258653402328,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,96.8664703369141,0.0,42.1732559204102,0.0,88.0400009155273,0.0,272.942993164062,0.0,0.0,47.6898078918457,0.0,0.432215422391891,0.0,6.0,54.0,0.0166666675359011,-0.379224181175232,0.0,0.0298142395913601,-0.0858713909983635,0.0,2.0,0.0,9.29282760620117,0.0,0.0,0.0,0.0,0.0,0.354787170886993,0.0,0.0,214.216461181641,0.0,-0.378699988126755,0.0,0.4709,2.0,61.0,0.0,0.0,54.945987701416,0.0,48.209400177002,0.0,6.125,4.0,6.52548789978027,0.0,2.51999998092651,0.577350258827209,2.0,0.0,4.0,6.125,1.79999995231628,0.0,4.0,2.52,0.0,0.0,0.0,4.83798217773438,1.8,0.0,0.5,0.0,15.6091718673706,0.0,0.0,0.311384707689285,2.0,2.44545483589172,0.0,15.6221981048584,0.48434254527092,0.0,2.0,1.61483955383301,0.368321001529694,10.666618347168,1.93808114528656,0.0,0.843632221221924,0.0,15.8048448562622,0.741581618785858,0.0,0.0,0.508315861225128,0.0,11.336124420166,377.447143554688,8.0,1.09341299533844,0.229576617479324,7.77965068817139,1.02022004127502,0.0,397.783996582031,0.0,0.0,1.39131666188064e-08,2.64411603723147e-09,0.081989161670208,466.390472412109,12.0,1.0,0.0,0.0,0.22375924885273,316.25390625,0.250124216079712,1.46000003814697,0.0,0.0,6.44189834594727,109.178558349609,2.0,0.0,0.0,0.688615262508392,6.0,0.0,0.0,0.217491880059242,0.567784607410431,84.81,0.0833333358168602,0.0,-0.164597168564796,0.0,8.0,0.0,0.0,0.0,0.498172044754028,0.126476287841797,0.0,0.16666667163372,0.25,-0.108617559075356,0.143413692712784,0.0674311593174934,0.037992499768734,0.0,0.0,3.3238537311554,0.0,0.0,36.0,134.454833984375,0.0,0.0,0.0,0.333333343267441,-117.970169067383,0.0,0.0,0.0,0.0,0.0,1.0,-26.7131252288818,8.70703887939453,31.972677230835,8.0,2.14913988113403,0.0,11.7038335800171,10.2918643951416,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,4.76155948638916,176.62809753418,7.0,11.9985370635986,0.0,30.9488,154.97282409668,0.0,1.0,1.0,1.28824877738953,0.0,0.0,0.191899105906487,20.9766826629639,0.0,0.0,0.0,0.0,0.39274725317955,0.0,0.0,32.684398651123,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,75.1693420410156,0.0,,8.93801975250244,2.11100006103516,-127.640327453613,2.0,-14.3852977752686,0.0,5.08746290206909,0.0,,31.0,0.0,,0.0,12.4662551879883,1.0,0.0,17.0,8.10822582244873,88.0,2.61186099052429,,0.0,1.63976919651031,2.0,7.17953109741211,0.371319651603699,0.5,0.0,0.0,,1.17348229885101,1.0,6.324462890625,,0.0,0.0,0.5,0.426647067070007,5.65824890136719,1.46950852870941,,3.53914260864258,2.1247763633728,0.65050858259201,220.142994880676,82.25,2.31121063232422,-0.34783923625946,1.86323297023773,0.0,0.0,1.17533838748932,1.0,5.0,1.0,0.0,1.0,,1.0,140.755966186523,0.0,74.4491500854492,,628.049987792969,0.0,724.624877929688,,0.0,55.6558837890625,,0.412770450115204,,6.0,210.0,0.0445750132203102,-0.700899481773376,,0.0474097840487957,-0.0789926499128342,,1.0,0.0,16.7164840698242,,0.75,,0.0,,0.312915295362473,0.0,,285.986694335938,0.0,0.0842000022530556,0.0,1.2522,2.0,458.0,,1.0,106.939971923828,0.0,181.588027954102,0.0,13.4320983886719,8.0,9.36544322967529,0.0,5.32544374465942,1.29103946685791,5.0,,5.0,13.4320987654321,2.29072308540344,0.0680413842201233,5.0,5.32544378698225,,0.635379731655121,,9.29096126556396,2.29072315558802,0.130245730280876,2.67269611358643,,33.7275161743164,,3.03934264183044,0.329838037490845,2.0,5.26710891723633,3.0,20.0433826446533,0.461907297372818,1.0,2.0,3.77830338478088,0.286750197410583,19.6610164642334,2.56297898292542,0.111111111111111,2.96345019340515,0.0,29.570405960083,3.75820827484131,0.0,,1.9982715845108,0.0,35.3180313110352,1080.85302734375,18.0,7.24003458023071,1.08343553543091,35.7520942687988,8.61607551574707,0.0,1282.33203125,,2.0,1.74580943584442,0.195323973894119,0.519090533256531,1854.34838867188,29.0,,,0.242734625935555,0.138444378972054,2014.71813964844,0.218649342656136,2.23000001907349,,0.0,24.4208507537842,1560.09875488281,5.0,0.0,2.0,0.670161962509155,6.0,0.0,,0.415953427553177,0.587229549884796,82.25,0.150174587965012,0.0,-0.294875830411911,,18.0,0.0,0.0,,0.997137546539307,0.26962611079216,,0.25716707110405,0.5,-0.326041221618652,0.00708964001387358,0.0514275915920734,0.146636709570885,,0.0,4.62923145294189,,,88.0,176.146759033203,,,,1.0,-299.103729248047,,,0.0,0.0,0.0,6.94562911987305,-33.7095375061035,11.9949417114258,15.9969263076782,18.0,7.5181999206543,0.0,54.0722427368164,1.51964616775513,0.0,1.0,0.0,2.62074136734009,,0.0,,6.0,,4.33389711380005,250.595916748047,8.0,11.8500003814697,0.0,58.317,425.521148681641,,2.0,,1.2014696598053,2.0,,0.551823198795319,21.9463481903076,,,0.0441941730678082,0.175469577312469,0.204258933663368,,1.0,64.2021026611328,0.0324090607464314,,,7.0,,,0.0,
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.0,,0.0,0.0,,0.989000022411346,,2.0,,0.0,4.90689039230347,1.0,0.0,18.0,0.0,0.0,0.0,10.8364992141724,0.0,0.0,15.0,7.20270872116089,76.0,,0.0,0.0,0.0,3.0,6.42463445663452,0.277917504310608,0.5,0.0,0.0,0.0,0.0,0.0,5.28236150741577,0.0,0.338061690330505,0.0,0.0,,3.99895071983337,0.661933183670044,0.0,2.63897085189819,0.826438367366791,,220.168997764587,138.139999389648,2.04432225227356,-0.332738518714905,0.70060408115387,0.0,0.0,1.077632188797,0.0,0.0,0.0,0.0,2.0,0.0,4.0,,0.0,,0.0,274.079986572266,0.0,,0.0,0.113077633082867,,0.0,,0.0,10.0,215.0,0.111281804740429,,0.0,0.119003258645535,,0.0,4.0,0.0,12.0112419128418,0.0,0.5,0.0,0.0,1.0,,0.666666686534882,0.0,,0.0,-0.625999987125397,0.0,2.1201,0.0,384.0,0.0,2.0,,0.0,,1.15470051765442,11.484375,9.0,,0.125,4.88842964172363,1.03745746612549,3.0,0.0,5.0,11.484375,2.57142853736877,0.0,5.0,4.88842975206612,0.0,0.25,0.0,8.15331840515137,2.57142857142857,0.0,2.52506470680237,0.0,26.0267581939697,0.0,0.0,,2.0,4.75172996520996,0.0,24.89111328125,,0.0,1.0,3.43533277511597,,22.1354160308838,,0.1875,2.42537569999695,0.0,31.9098377227783,2.38468384742737,0.0,0.0,1.62788236141205,0.0,26.0728435516357,858.672119140625,16.0,3.01090502738953,0.845230400562286,22.8837566375732,3.33648824691772,0.0,991.879455566406,0.0,3.0,,,0.508405804634094,1340.83959960938,21.0,0.0,0.0,0.251451313495636,,993.441223144531,,1.35000002384186,0.0,0.0,,866.182556152344,3.0,0.0,0.0,,10.0,0.235702261328697,0.0,0.369802713394165,,138.14,0.287457466125488,0.0,-0.196324601769447,0.0,16.0,0.0,0.0,0.0,,-0.0423004776239395,0.0,0.499262422323227,0.444444447755814,0.155019819736481,0.391876012086868,,-0.122808493673801,0.0,0.0,,0.0,0.0,76.0,,0.0,2.0,0.0,0.800000011920929,,0.0,0.0,1.0,0.0,0.0,1.31037068367004,,9.82960891723633,31.9720726013184,16.0,5.69378614425659,0.0,,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,1.0,3.40932416915894,,15.0,11.9989995956421,0.0,56.4481,,0.0,2.0,0.0,,0.0,1.0,0.35037836432457,,0.0,0.0,0.0,0.0239986199885607,,0.0,0.0,20.8824996948242,0.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,44.2364501953125,0.0,0.0,5.51915454864502,-0.151999995112419,-47.2191123962402,7.0,-11.7529067993164,0.0,3.80735492706299,0.0,0.0,5.0,0.0,0.0,0.0,5.69867038726807,0.0,0.0,7.0,3.30806040763855,24.0,13.1293659210205,0.0,0.0,1.0,2.0,2.30209517478943,0.162171170115471,0.0,0.0,0.0,0.0,0.5,0.0,1.47839784622192,0.0,0.0,0.0,0.0,0.616348087787628,0.696923434734344,0.0816496610641479,0.0,0.20412415266037,0.0471249334514141,0.757160186767578,94.0489978790283,52.8199996948242,0.0,-0.396621942520142,0.0129099441692233,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,155.971588134766,0.0,95.3069381713867,0.0,127.029998779297,0.0,372.414611816406,0.0,0.0,59.7316589355469,0.0,0.363414257764816,0.0,0.0,45.0,0.0,-0.387917637825012,1.0,0.0,-0.096553273499012,0.0,0.0,0.0,8.97244930267334,0.0,0.25,0.0,0.0,0.0,0.443953394889832,0.0,0.0,192.918914794922,0.0,-1.04579997062683,0.0,0.0787,2.0,50.0,0.0,0.0,77.4881362915039,0.0,82.7128067016602,0.0,7.0,5.0,9.08690166473389,0.0,4.16666650772095,0.288675129413605,0.0,0.0,3.0,7.0,3.83999991416931,0.0,3.0,4.16666666666667,0.0,0.0,0.0,3.83320450782776,3.84,0.0,0.0,0.0,14.4115514755249,0.0,0.0,0.447050243616104,2.0,1.77659249305725,1.0,8.90892601013184,0.428316473960876,0.0,2.0,0.861858248710632,0.203088775277138,6.99655437469482,1.12087833881378,0.333333333333333,0.415282636880875,0.0,7.60520935058594,0.492799282073975,1.0,0.0,0.136997327208519,0.0,6.16246128082275,208.66081237793,6.0,0.40824830532074,0.0288675129413605,4.10656118392944,0.20412415266037,0.0,195.483169555664,0.0,2.0,0.440878659486771,0.0798815563321114,0.0,185.570205688477,14.0,0.0,0.0,0.0,0.287772238254547,136.511138916016,0.205584391951561,1.57000005245209,0.0,0.0,6.67466449737549,68.0893936157227,3.0,0.0,2.0,0.552949786186218,0.0,0.0,0.0,0.252474099397659,0.636585772037506,52.82,0.0,0.0,-0.194807887077332,0.0,6.0,0.0,1.0,0.0,0.679507851600647,0.124365128576756,0.0,0.0,0.400000005960464,-0.0796011835336685,1.09369766712189,0.0746513232588768,0.0245409421622753,0.0,0.0,3.9573974609375,0.0,0.0,24.0,126.791786193848,0.0,0.0,0.0,0.666666686534882,-135.340774536133,0.0,0.0,0.0,0.0,0.0,0.333333343267441,-33.6865196228027,6.71138143539429,15.9982585906982,6.0,1.41421353816986,0.0,14.1494512557983,3.8293719291687,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.7968921661377,222.098724365234,5.0,11.9964609146118,0.0,27.3466,237.073837280273,0.0,2.0,2.0,1.48861789703369,3.0,0.0,0.0577350258827209,26.0451393127441,0.0,0.0,0.0,0.0,0.350320219993591,0.0,0.0,25.4099998474121,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,196.264450073242,0.0,0.0,11.7105588912964,3.21900010108948,-312.66162109375,10.0,-30.004264831543,1.5,5.24792766571045,0.0,0.0,30.0,0.0,0.0,0.0,14.6293916702271,1.0,0.25,19.0,8.86352062225342,92.0,2.60145163536072,0.0,0.0,1.00943446159363,5.0,7.95732975006104,0.458425849676132,0.0,0.0,0.0,0.0,1.71603500843048,2.0,6.68179798126221,0.0,0.0,0.0,0.0,0.47433477640152,4.3146333694458,1.72501111030579,0.0,3.38010263442993,1.88407516479492,0.777140259742737,356.89199256897,54.5699996948242,2.01213026046753,-0.287458896636963,2.41619873046875,0.0,0.0,0.998791873455048,0.0,6.0,0.0,0.0,0.0,4.0,0.0,78.0586853027344,0.0,-66.6476211547852,0.0,442.089996337891,0.0,946.411682128906,0.0,0.0,68.0243301391602,0.0,0.556092858314514,0.0,6.0,260.0,0.020833333954215,-0.885890901088715,0.0,0.0812850072979927,-0.0850136503577232,0.0,4.0,0.0,25.7048625946045,0.0,0.0,0.0,0.0,0.0,0.338859051465988,1.5,0.0,516.024353027344,0.0,2.73530006408691,0.0,5.6015,1.0,690.0,0.0,0.0,156.670227050781,0.0,249.585525512695,0.0,17.0526313781738,9.0,10.4078340530396,0.0,7.13580226898193,1.93663287162781,2.0,0.0,4.0,17.0526315789474,4.23140478134155,0.176776692271233,4.0,7.1358024691358,0.0,0.330933094024658,0.0,13.0717735290527,4.23140495867769,0.0,5.08567523956299,0.0,39.1591377258301,0.0,0.0,0.131393551826477,0.0,6.66548347473145,1.0,58.5993041992188,0.441261976957321,0.0,0.0,5.01549291610718,0.221064373850822,37.5442314147949,2.588787317276,0.263157894736842,3.59411907196045,0.0,50.7096786499023,4.22742748260498,0.0,0.0,2.09565162658691,0.0,63.0693283081055,1166.32177734375,19.0,5.31957340240479,1.43395364284515,62.7333717346191,6.78714323043823,0.0,1330.04467773438,0.0,5.0,1.33484733104706,0.113986648619175,0.720889091491699,1811.876953125,28.0,0.0,0.0,0.307068049907684,0.248711735010147,1867.7900390625,0.287738502025604,1.57000005245209,0.0,0.0,34.0086822509766,1513.76220703125,4.0,0.0,0.0,0.868606448173523,6.0,0.0,0.0,0.666208922863007,0.443907141685486,54.57,0.0555555559694767,0.0,-0.596909403800964,0.0,19.0,0.0,1.0,3.0,0.707172036170959,0.544003784656525,0.0,0.198741674423218,0.444444447755814,-0.2851822078228,7.48186588287354,0.0294894073158503,-0.0866011530160904,0.0,0.0,7.78692436218262,0.0,0.0,92.0,330.365325927734,1.0,1.0,0.0,0.800000011920929,-526.292785644531,0.0,0.0,0.0,4.0,0.0,0.908560276031494,-50.5051689147949,11.0784463882446,34.9720077514648,19.0,8.04132747650146,0.0,72.6280136108398,1.38432323932648,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.51548457145691,263.717712402344,13.0,11.9985313415527,0.0,78.0115,420.118927001953,0.0,0.0,0.0,1.25445580482483,2.0,0.0,0.804750144481659,17.519157409668,0.0,0.0,0.0186432246118784,0.171398758888245,0.17981643974781,0.0,0.0,80.5628967285156,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,65.6647491455078,0.0,0.0,3.37932944297791,0.801999986171722,-69.5478668212891,7.0,-10.9640846252441,0.0,3.80735492706299,0.0,0.0,6.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,7.0,2.94337558746338,30.0,9.80192089080811,0.0,0.0,0.0,1.0,3.52072596549988,0.343333184719086,0.0,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.605290174484253,0.0,1.19230616092682,0.0,0.0,0.376418590545654,0.691291034221649,162.378995895386,40.4599990844727,0.0,-0.36408331990242,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,108.154846191406,0.0,-139.604873657227,0.0,39.0499992370605,0.0,316.949401855469,0.0,0.0,51.3219833374023,0.0,0.733255624771118,0.0,0.0,29.0,0.0,-0.776617050170898,0.0,0.0,-0.12243214994669,0.0,0.0,1.0,4.53962087631226,0.0,0.5,0.0,0.0,0.0,0.380525767803192,0.0,0.0,191.098114013672,0.0,0.899800002574921,0.0,1.5911,0.0,42.0,0.0,2.0,23.887580871582,0.0,25.3001823425293,0.0,7.0,3.0,4.39417028427124,0.0,1.85185182094574,1.65470051765442,0.0,0.0,2.0,7.0,2.66666674613953,0.288675129413605,2.0,1.85185185185185,0.0,0.866025388240814,0.0,5.37345790863037,2.66666666666667,0.288675129413605,0.0,0.0,13.664379119873,0.0,1.0,0.361416131258011,2.0,2.5059130191803,0.0,31.687198638916,0.490236908197403,0.0,2.0,3.28422093391418,0.294732093811035,12.5193958282471,0.99599677324295,0.166666666666667,0.878310084342957,0.0,39.4321250915527,2.5980761051178,0.0,0.0,0.0,0.0,23.5919132232666,353.738128662109,6.0,0.577350258827209,0.0,0.0,0.0,0.0,365.384185791016,0.0,1.0,0.680188238620758,0.201279059052467,0.0,425.074951171875,10.0,0.0,0.0,0.0,0.127991646528244,205.307388305664,0.298995167016983,1.12999999523163,0.0,0.0,3.53225040435791,0.0,2.0,0.0,2.0,0.638583838939667,0.0,0.0,0.0,0.341715097427368,0.266744375228882,40.46,0.0,0.0,-0.120417557656765,0.0,6.0,0.0,0.0,0.0,0.282518416643143,-0.170003339648247,0.0,0.0,0.333333343267441,0.119563356041908,0.809640049934387,0.0490681864321232,0.0,0.0,0.0,1.7031444311142,0.0,0.0,30.0,219.428909301758,0.0,0.0,0.0,0.5,-232.404937744141,0.0,0.0,0.0,3.0,0.0,0.0,-36.63818359375,10.2115564346313,34.9710578918457,6.0,0.0,0.0,8.06540107727051,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.02549982070923,79.8240432739258,0.0,11.998706817627,0.0,27.4046,84.5444717407227,0.0,2.0,2.0,1.47605288028717,2.0,0.0,1.90012776851654,14.6837997436523,0.0,0.0,0.420848786830902,0.222692251205444,0.342811048030853,0.0,0.0,29.2457008361816,0.0841697603464127,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,52.7967643737793,0.0,0.0,6.01892805099487,1.08200001716614,-32.3385429382324,0.0,-5.93964624404907,0.0,4.16992521286011,1.0,0.0,10.0,0.0,0.0,0.0,6.85337114334106,1.0,0.0,9.0,4.19837713241577,42.0,9.3879222869873,0.0,0.0,1.04004192352295,0.0,3.87279200553894,0.0730936080217361,0.0,0.0,0.0,0.0,1.65096366405487,1.0,2.86036610603333,0.0,0.0,0.0,0.0,0.548629701137543,1.81676292419434,0.621993899345398,0.0,1.33160018920898,0.6297926902771,0.60796070098877,133.536996841431,26.0200004577637,0.504473328590393,-0.336609929800034,0.670455992221832,0.0,0.0,0.0680413842201233,0.0,5.0,0.0,0.0,0.0,1.0,0.0,19.0262699127197,0.0,29.2912273406982,0.0,217.020004272461,0.0,208.208709716797,0.0,0.0,28.8849239349365,0.0,0.456915408372879,0.0,6.0,67.0,0.0240562614053488,-0.279865235090256,0.0,0.0652223899960518,-0.051403071731329,0.0,3.0,0.0,8.50565624237061,0.0,0.0,0.0,0.0,0.0,0.136867061257362,0.0,0.0,320.900787353516,0.0,1.02180004119873,0.0,2.2306,0.0,84.0,0.0,1.0,62.7536468505859,0.0,38.4372329711914,0.0,7.11111116409302,5.0,3.87912130355835,0.0,2.72222232818604,0.760079681873322,3.0,0.0,1.0,7.11111111111111,1.70414197444916,0.0,1.0,2.72222222222222,0.0,0.16666667163372,0.0,5.94329452514648,1.70414201183432,0.0,1.65096366405487,0.0,20.9343433380127,0.0,0.0,0.0559716261923313,1.0,3.09365582466125,0.0,17.0727424621582,0.558566510677338,0.0,0.0,2.43734574317932,0.412996143102646,11.1179227828979,2.48579406738281,0.0,1.46694386005402,0.0,16.2358455657959,1.47827804088593,0.0,0.0,0.865769684314728,0.0,14.4020309448242,508.402679443359,9.0,1.55802857875824,0.482241958379745,8.06966018676758,2.07593297958374,0.0,550.916625976562,0.0,0.0,0.100725769996643,0.0167348366230726,0.177690327167511,689.481689453125,17.0,0.0,0.0,0.0138888889923692,0.177701771259308,527.753967285156,0.202622637152672,2.00999999046326,0.0,0.0,9.12837505340576,187.289688110352,1.0,0.0,0.0,0.944028377532959,6.0,0.0,0.0,0.0411603711545467,0.543084561824799,26.02,0.0680413842201233,0.0,-0.0146500105038285,0.0,9.0,0.0,0.0,0.0,0.332644701004028,0.000542697729542851,0.0,0.20412415266037,0.400000005960464,0.00158269691746682,1.04407525062561,0.0335708148777485,-0.0211084634065628,0.0,0.0,3.43240809440613,0.0,0.0,42.0,155.317916870117,0.0,0.0,0.0,0.666666686534882,-95.1337738037109,0.0,0.0,0.0,1.0,0.0,1.65096366405487,-17.473295211792,8.65001678466797,34.9688529968262,9.0,5.85380077362061,0.0,16.006721496582,3.19148850440979,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.83869504928589,184.609146118164,7.0,11.9935121536255,0.0,40.6014,113.07494354248,0.0,1.0,0.0,1.24406325817108,0.0,0.0,0.416653126478195,11.4116277694702,0.0,0.0,0.0,0.0481125228106976,0.49341893196106,0.0,0.0,43.5037994384766,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,0.0,538.054931640625,0.0,0.0,37.4150314331055,8.41499996185303,-1802.44055175781,7.0,-76.1759796142578,0.100000001490116,6.70043992996216,0.0,0.0,89.0,0.0,0.0,0.0,36.6663513183594,6.0,0.0,52.0,25.253231048584,274.0,0.142971739172935,0.0,1.0,3.34981966018677,18.0,22.3229560852051,0.271376609802246,0.0,0.0,0.0,0.0,2.35258316993713,1.0,18.907506942749,0.0,0.0,0.0,1.0,0.567101836204529,16.5510883331299,4.69099283218384,0.0,13.4962959289551,7.32278966903687,0.715831816196442,738.283981323242,59.0800018310547,9.5903377532959,-0.311660349369049,8.85549831390381,0.0,0.0,7.46420478820801,1.0,16.0,14.0,0.0,0.0,4.0,7.0,83.3784713745117,0.0,220.691833496094,0.0,7957.10009765625,0.0,3864.3173828125,0.0,0.0833333358168602,100.616363525391,0.0,0.404342770576477,2.0,23.0,2518.0,0.354475796222687,-1.35451567173004,0.0,0.58070033788681,-0.0572454668581486,0.0,7.0,2.0,61.6755218505859,0.0,0.0714285746216774,0.0,0.0,0.0,0.457477509975433,0.816496610641479,0.0,1070.17687988281,0.0,5.79890012741089,0.0,9.41330000000001,2.0,14222.0,0.0,9.0,792.635131835938,0.0,2655.26391601562,0.0,41.6288070678711,30.0,39.8905715942383,0.0,19.921875,3.38625907897949,13.0,0.0,6.0,41.6288088642659,10.3105802536011,0.117851130664349,6.0,19.921875,0.0,0.837739884853363,0.0,32.6227416992188,10.3105799175154,0.107038088142872,13.2822780609131,0.0,118.720474243164,0.0,3.07176280021667,0.0722795575857162,0.0,20.2708759307861,2.0,86.6688690185547,0.515362977981567,4.0,0.0,15.5329427719116,0.359739452600479,67.7966156005859,13.4596633911133,0.315789473684211,11.5764141082764,0.0,93.3421020507812,8.22784519195557,0.0,0.0,9.00854682922363,0.0,103.418937683105,4054.18603515625,57.0,14.1445789337158,6.41003847122192,109.259742736816,19.6565494537354,2.0,4778.009765625,0.0,18.0,2.11864590644836,0.0566255301237106,4.08982372283936,6800.04638671875,98.0,0.0,0.0,2.64814591407776,0.187726259231567,7287.91845703125,0.0808625519275665,4.98000001907349,0.0,0.0,368.695495605469,6681.21923828125,5.0,0.0,0.0,0.927720427513123,22.0,0.0833333358168602,0.0,0.884966492652893,0.595657229423523,59.08,0.587673127651215,0.0,-0.446674942970276,0.0,57.0,0.0,0.0,2.0,1.99540364742279,-0.144418656826019,0.0,1.0843780040741,0.5,0.248974069952965,33.6272430419922,0.0299773570150137,-0.00975794065743685,0.0,0.0,21.8367233276367,0.0,0.0,274.0,466.431793212891,0.0,2.0,0.0,1.0,-1562.5087890625,0.0,0.0,0.0,4.0,0.0,0.0,-66.0358200073242,11.9044675827026,34.9720153808594,57.0,50.0928421020508,0.0,1028.81225585938,0.394167840480804,0.0,1.0,0.0416666679084301,3.98873400688171,0.0,0.0,0.0,18.0,0.0,4.83483362197876,687.123596191406,13.0,11.9984951019287,0.0,214.172,2301.80859375,0.0,0.0,0.0,1.53994238376617,2.0,0.0,1.99965810775757,34.5805435180664,0.0,0.0,0.117851130664349,0.496852725744247,0.0929680615663528,0.0,1.0,224.199295043945,0.0756873562932014,0.0,0.0,29.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,48.841423034668,0.0,0.0,4.99741125106812,-0.857999980449677,-59.373420715332,9.0,-12.4972705841064,0.0,4.16992521286011,0.0,,9.0,0.0,,0.0,7.27602100372314,0.0,0.0,9.0,4.21874380111694,34.0,5.41333723068237,,0.0,0.0,4.0,3.20102000236511,0.233517661690712,0.0,0.0,0.0,0.0,0.0,0.0,2.12665247917175,,1.0,0.0,0.0,0.445632249116898,1.37965285778046,0.203561648726463,0.0,0.537457466125488,0.151606187224388,0.612038195133209,126.05099773407,96.9800033569336,0.0,-0.394356518983841,0.0591247007250786,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,134.647064208984,0.0,85.3715896606445,0.0,153.059997558594,0.0,435.355682373047,,0.0,58.4163551330566,0.0,0.380809158086777,1.0,0.0,63.0,0.0,-0.462925553321838,1.0,0.0,-0.09743931889534,0.0,0.0,0.0,9.27044868469238,,0.646330416202545,,0.0,0.0,0.380357980728149,0.0,0.0,223.48274230957,0.0,-0.114100001752377,0.0,-0.5451,0.0,96.0,0.0,2.0,79.41552734375,0.0,96.5404281616211,0.333333343267441,9.0,5.0,8.42336654663086,0.5,4.83950614929199,0.5,0.0,,6.0,9.0,3.55555558204651,0.0,6.0,4.83950617283951,,0.16666667163372,0.0,4.61131620407104,3.55555555555556,0.0,0.0,,15.6535511016846,0.0,0.0,0.375972777605057,3.0,2.21224331855774,1.0,12.4033708572388,0.442008435726166,0.0,3.0,1.25200533866882,0.293568402528763,10.0761938095093,1.46708202362061,0.5,0.654852211475372,0.0,11.8510341644287,1.08925569057465,0.0,,0.280117720365524,0.0,11.7955665588379,261.248962402344,8.0,1.20710682868958,0.065618097782135,10.0438623428345,0.804737865924835,0.0,263.628570556641,,4.0,0.567327439785004,0.11352426558733,0.0,284.332672119141,16.0,0.0,,0.0,0.194680511951447,241.509704589844,0.192047834396362,1.12999999523163,,0.0,6.86027526855469,144.633926391602,4.0,0.0,2.0,0.624027192592621,0.0,0.0,,0.255220711231232,0.619190871715546,96.98,0.0,1.0,-0.131692856550217,,8.0,0.0,0.0,0.0,0.752711057662964,0.0570121109485626,0.0,0.0,0.400000005960464,-0.0194794684648514,0.0130188101902604,0.065675713121891,-0.117917880415916,0.0,0.0,2.96300196647644,0.0,,34.0,136.379104614258,0.0,1.0,0.0,0.666666686534882,-165.78742980957,0.0,0.0,0.0,0.0,0.0,1.0,-34.895923614502,7.19338083267212,16.0169315338135,8.0,0.816496610641479,1.0,14.3238401412964,2.68160247802734,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,3.2210738658905,221.750686645508,6.0,11.9989995956421,0.0,29.9423,269.568267822266,0.0,3.0,2.0,1.26799869537354,2.0,0.0,0.120710678398609,23.5204296112061,,,0.0,0.0158113874495029,0.324373096227646,0.0,0.0,29.1236000061035,0.0,,0.0,4.0,,,0.0,0.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.0,70.6941604614258,0.0,0.0,11.0775260925293,1.432000041008,-63.0480880737305,0.0,-8.54319190979004,0.0,4.80735492706299,1.0,0.0,18.0,0.0,0.0,0.0,9.96625518798828,2.0,0.0,14.0,6.75402021408081,70.0,7.17134141921997,0.0,0.0,0.0,1.0,6.03990364074707,0.123359344899654,0.0,0.0,0.0,0.0,0.0,0.0,4.7876935005188,0.0,0.0,0.0,0.0,0.535952866077423,3.51453518867493,0.568750560283661,0.0,3.00613451004028,0.630112171173096,0.833300173282623,177.136995315552,26.0200004577637,1.83991479873657,-0.302491635084152,0.66829913854599,0.0,0.0,1.04034233093262,0.0,10.0,0.0,0.0,0.0,0.0,0.0,68.7042770385742,0.0,85.5629119873047,0.0,443.019989013672,0.0,375.665435791016,0.0,0.0,40.1389465332031,0.0,0.398435324430466,0.0,12.0,200.0,0.0555555559694767,-0.355341732501984,0.0,0.0543142966926098,-0.0481497906148434,0.0,4.0,0.0,11.4750699996948,0.0,0.0,0.0,0.0,0.0,0.553588271141052,0.0,0.0,352.519500732422,0.0,1.12870001792908,0.0,3.0749,0.0,315.0,0.0,0.0,106.735298156738,0.0,95.1911163330078,0.0,10.5155553817749,9.0,8.36428642272949,0.0,4.67999982833862,0.910683631896973,8.0,0.0,1.0,10.5155555555556,2.75,0.0,1.0,4.68,0.0,0.0833333358168602,0.0,7.57411670684814,2.75,0.0,1.89484846591949,0.0,29.4449291229248,0.0,0.0,0.163106366991997,1.0,4.37039184570312,0.0,15.8620319366455,0.550992786884308,0.0,0.0,3.12890148162842,0.159477099776268,15.7479705810547,1.76661169528961,0.0666666666666667,2.08823871612549,0.0,21.4959411621094,1.75930559635162,0.0,0.0,1.31790840625763,0.0,19.4959411621094,797.421142578125,15.0,2.1989119052887,0.904654324054718,12.7479705810547,2.88035488128662,0.0,903.734252929688,0.0,1.0,0.343703210353851,0.0310270730406046,0.422776013612747,1182.00427246094,24.0,0.0,0.0,0.20915088057518,0.357121855020523,1052.47521972656,0.139150008559227,2.55999994277954,0.0,0.0,19.5308303833008,691.388488769531,1.0,0.0,0.0,0.836893618106842,12.0,0.0,0.0,0.0788629651069641,0.601564705371857,26.02,0.16666667163372,0.0,-0.0251874234527349,0.0,15.0,0.0,0.0,0.0,0.536501228809357,-0.0131976027041674,0.0,0.262891709804535,0.444444447755814,-0.000985657447017729,1.27396368980408,0.0471414737403393,0.000252282421570271,0.0,0.0,8.96721076965332,0.0,0.0,70.0,167.830429077148,0.0,0.0,0.0,0.800000011920929,-149.678375244141,0.0,0.0,0.0,1.0,0.0,9.90748405456543,-20.2818355560303,9.53014469146729,18.998405456543,15.0,14.0599384307861,0.0,36.0531578063965,4.18030834197998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,4.04070329666138,253.393341064453,13.0,11.8500003814697,0.0,56.2484,225.987060546875,0.0,1.0,0.0,1.64053392410278,0.0,0.0,0.325885802507401,19.8571090698242,0.0,0.0,0.0,0.0277777779847383,0.339121103286743,1.0,0.0,63.148998260498,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,0.0,79.0517578125,0.0,0.0,16.4629230499268,5.31099987030029,-150.759582519531,7.0,-15.2336130142212,0.0,5.75488758087158,0.0,0.0,53.0,0.0,0.0,0.0,19.6125202178955,0.0,1.98806464672089,27.0,12.5442962646484,158.0,2.89471483230591,0.0,5.0,7.08549356460571,2.0,13.5068874359131,0.160063564777374,0.111111111938953,0.0,0.0,0.0,6.84682464599609,5.0,10.6225309371948,0.0,0.0,0.0,4.38569641113281,0.511818528175354,9.55596351623535,5.50656652450562,0.0,7.47372102737427,9.32795143127441,0.819828033447266,336.264991760254,,5.82783889770508,-0.348354429006577,12.5017881393433,0.0,0.0,4.37080001831055,3.0,2.0,6.0,0.595275402069092,1.0,0.0,7.0,114.927268981934,0.0,382.202453613281,0.0,3654.0400390625,0.0,1205.78747558594,0.0,0.0833333358168602,48.8699417114258,0.0,0.197750136256218,0.0,0.0,569.0,0.349779695272446,-0.377129256725311,2.0,0.762946903705597,-0.0381073020398617,0.0,0.0,5.0,41.9954528808594,0.0,0.0909090936183929,0.0,0.0,0.0,0.494201719760895,0.0,0.0,517.335144042969,0.0,1.89079999923706,0.0,4.9307,2.0,1726.0,0.0,5.0,320.703979492188,0.0,611.614501953125,0.0,20.2800006866455,13.0,15.6650133132935,0.0,6.76801347732544,4.10454368591309,0.0,0.0,4.0,20.28,3.33615493774414,0.589255630970001,4.0,6.76801332778009,0.0,1.02234101295471,0.0,17.5729465484619,3.33615504566719,0.203263133764267,6.49645757675171,0.0,68.2885513305664,0.0,6.67608308792114,0.181771486997604,2.0,10.7917537689209,2.0,29.268913269043,0.507478773593903,11.0,2.0,10.9718980789185,0.195321500301361,31.3289241790771,3.21556282043457,0.0666666666666667,8.36875534057617,0.0,51.9344139099121,7.20500946044922,0.0,0.0,7.11162328720093,0.0,55.6575698852539,2412.31616210938,30.0,13.0437593460083,5.4750337600708,53.9859390258789,18.3306617736816,1.0,2994.70874023438,0.0,2.0,2.04874086380005,0.124445758759975,4.21639060974121,4739.279296875,63.0,0.0,0.0,3.04515337944031,0.260174542665482,5028.2705078125,0.11506749689579,3.54999995231628,0.0,0.0,65.5407867431641,4414.92626953125,4.0,0.0,2.0,0.818228542804718,0.0,0.0833333358168602,0.0,0.292664676904678,0.802249848842621,65.18,0.393634557723999,0.0,-0.180202081799507,0.0,30.0,0.0,2.0,0.0,1.52997052669525,0.0461323522031307,0.0,0.976046919822693,0.461538463830948,0.0033370282035321,3.57512474060059,0.0391864627599716,-0.01325399056077,0.0,0.0,11.198618888855,0.0,0.0,158.0,125.029983520508,0.0,0.0,0.0,0.857142865657806,-238.444641113281,0.0,0.0,0.0,0.0,0.0,8.30454730987549,-24.0938148498535,12.4836111068726,15.9959278106689,30.0,18.9452610015869,0.0,155.778594970703,2.81790018081665,0.0,1.0,0.0,6.83041667938232,0.0,0.0,0.0,0.0,0.0,5.22136735916138,507.232421875,5.0,11.8900003433228,0.0,107.8758,967.342834472656,0.0,2.0,2.0,1.51349902153015,3.0,0.0,3.14041566848755,24.7761268615723,0.0,0.0,0.43768298625946,0.800090491771698,0.182485312223434,0.0,2.0,105.400901794434,0.159491926431656,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.0,123.667984008789,0.0,0.0,18.2342166900635,1.28699994087219,-184.771926879883,4.0,-17.139123916626,0.0,5.08746290206909,0.0,0.0,20.0,0.0,0.0,0.0,12.4138488769531,0.0,0.0,17.0,8.05855083465576,86.0,5.55426263809204,0.0,0.0,0.267261236906052,3.0,7.64593553543091,0.277969568967819,1.65096366405487,0.0,0.0,0.0,1.34123075008392,1.0,5.50974941253662,0.0,0.504717230796814,0.0,0.0,0.61749792098999,4.50890254974365,0.790458083152771,0.0,2.92683410644531,1.01033639907837,0.971990525722504,248.178997039795,145.570007324219,2.2708842754364,-0.372283726930618,0.884591519832611,0.0,0.0,1.42817711830139,0.0,3.0,0.0,0.0,2.0,0.0,0.0,85.9633026123047,0.0,-40.0728569030762,0.0,353.089996337891,0.0,713.723815917969,0.0,0.0952579379081726,54.965991973877,0.0,0.541943907737732,0.0,5.0,270.0,0.0902296081185341,-0.809716582298279,2.0,0.106034249067307,-0.0751079097390175,0.0,2.0,0.0,15.0844488143921,0.0,0.512992799282074,0.0,0.0,1.0,0.0833497941493988,0.75394743680954,0.0,391.732574462891,0.0,0.318199992179871,0.0,2.8374,3.0,564.0,0.0,1.0,104.525352478027,0.0,156.170974731445,0.0,13.4320983886719,10.0,9.1179027557373,0.0,5.76000022888184,1.44570577144623,2.0,0.0,6.0,13.4320987654321,3.48444437980652,0.0,6.0,5.76,0.0,0.25,0.0,9.34025859832764,3.48444444444444,0.0,3.38654565811157,0.0,29.2555503845215,0.0,0.0,0.179954037070274,1.0,5.20046615600586,3.0,27.6655807495117,0.452932268381119,0.0,1.0,3.89977025985718,0.0896313712000847,24.6336917877197,1.63435792922974,0.166666666666667,2.48601484298706,0.0,38.0750465393066,2.53411293029785,0.0,0.0,1.76368987560272,0.0,30.351749420166,957.189086914062,18.0,3.46912670135498,0.914164245128632,31.4964447021484,3.8432080745697,0.0,1110.88330078125,0.0,3.0,0.065801776945591,0.00360869779251516,0.570729970932007,1506.63659667969,24.0,0.0,0.0,0.303587049245834,0.430069953203201,1155.16088867188,0.157428368926048,1.35000002384186,0.0,0.0,28.2180824279785,1085.38171386719,4.0,0.0,1.0,0.820045948028564,5.0,0.235702261328697,0.0,0.401251345872879,0.458056092262268,145.57,0.287457466125488,0.0,-0.198841705918312,0.0,18.0,0.0,0.0,0.0,0.684380114078522,-0.0529475137591362,0.0,0.464041620492935,0.5,0.153337508440018,0.101251237094402,0.0399569198489189,-0.142097905278206,0.0,0.0,16.5340576171875,0.0,0.0,86.0,258.884368896484,0.0,2.0,0.0,1.0,-386.798278808594,0.0,0.0,1.0,0.0,0.0,1.0,-35.878734588623,10.5850076675415,31.9720726013184,18.0,3.71151256561279,0.0,48.2304306030273,1.2476292848587,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,3.45917582511902,218.811508178711,16.0,11.9962921142578,0.0,61.8308,326.925537109375,0.0,2.0,1.0,1.15377998352051,2.0,1.0,0.508303105831146,19.0872554779053,0.0,0.0,0.0,0.0410589650273323,0.233011990785599,0.0,0.0,26.1991996765137,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,28.7732028961182,0.0,0.0,7.26491212844849,2.28600001335144,-24.4754447937012,8.0,-8.50815963745117,0.0,4.0,0.0,0.0,5.0,0.0,0.0,0.0,6.40577745437622,0.0,0.0,8.0,3.77005553245544,28.0,17.9984512329102,0.0,0.0,1.80720400810242,4.0,2.88962864875793,0.156153500080109,0.0,0.0,0.0,0.0,0.200000002980232,1.0,1.38502776622772,0.0,0.0,0.0,0.0,0.5923872590065,0.80258584022522,0.0559016987681389,0.0,0.433012694120407,0.0395284704864025,0.846831083297729,102.071997642517,44.0800018310547,0.288675129413605,-0.372406810522079,0.0279508493840694,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,95.6880569458008,0.0,193.671966552734,0.0,344.019989013672,0.0,302.427337646484,0.0,0.0,40.4997444152832,0.0,0.227630734443665,0.0,0.0,65.0,0.0,-0.193630278110504,0.0,0.0,-0.0673098042607307,0.0,0.0,0.0,14.21169090271,0.0,0.0,0.0,0.0,0.0,0.39549595117569,0.0,0.0,259.843902587891,0.0,-0.859499990940094,0.0,2.102,1.0,79.0,0.0,1.0,97.6297760009766,0.0,83.0471420288086,0.0,8.0,6.0,5.890793800354,0.0,5.14285707473755,0.40824830532074,0.0,0.0,2.0,8.0,7.19999980926514,0.0,2.0,5.14285714285714,0.0,0.0,0.0,5.2756404876709,7.2,0.0,0.0,0.0,21.1303081512451,0.0,0.0,0.269140511751175,2.0,3.03426694869995,1.0,9.13445663452148,0.437889665365219,4.0,2.0,1.90380072593689,0.169601619243622,7.49827718734741,1.23214089870453,0.571428571428571,1.01713347434998,0.0,8.05174350738525,0.288675129413605,0.0,0.0,0.542445302009583,0.0,5.49827718734741,293.714202880859,7.0,0.20412415266037,0.243401706218719,4.49827718734741,0.144337564706802,0.0,275.565032958984,0.0,4.0,0.723198354244232,0.0995467454195023,0.118401698768139,257.206146240234,21.0,0.0,0.0,0.0,0.298138737678528,188.237854003906,0.257579475641251,1.89999997615814,0.0,0.0,11.2730979919434,138.166564941406,2.0,0.0,1.0,0.730859458446503,0.0,0.0,0.0,0.0949502065777779,0.772369265556335,44.08,0.0,0.0,-0.0452564880251884,0.0,7.0,0.0,0.0,0.0,0.657003045082092,0.000452595413662493,0.0,0.0,0.5,-0.00252193049527705,0.738740265369415,0.0466032810509205,-0.000145136742503382,0.0,0.0,5.30957317352295,0.0,0.0,28.0,80.9300003051758,0.0,0.0,0.0,1.0,-68.8417587280273,0.0,0.0,0.0,0.0,0.0,3.96540641784668,-23.9307861328125,7.10289907455444,15.9979429244995,7.0,1.80720400810242,1.0,23.2692775726318,5.93181133270264,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.4799633026123,274.601959228516,3.0,11.9963550567627,0.0,34.4975,233.585571289062,0.0,2.0,1.0,1.42577290534973,6.0,0.0,0.079056940972805,16.5689563751221,0.0,0.0,0.0,0.0,0.409587323665619,0.0,0.0,27.6590995788574,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.0,189.905197143555,0.0,0.0,24.4361095428467,2.32800006866455,-716.740783691406,4.0,-44.0310897827148,2.85762429237366,6.45943164825439,0.0,0.0,86.0,0.0,0.0,0.0,31.1202278137207,2.0,1.42058408260345,44.0,21.3451309204102,242.0,1.00458431243896,0.0,4.0,6.86201000213623,10.0,18.8552913665771,0.293956637382507,0.0,0.0,0.0,0.0,13.6887922286987,6.0,17.5771636962891,0.0,0.333333343267441,0.0,0.0,0.583633184432983,15.3319873809814,4.12657165527344,0.0,13.3397436141968,6.64595460891724,0.817197859287262,568.367985725403,0.0,10.1862277984619,-0.377371728420258,9.32569599151611,0.0,0.0,8.09396457672119,0.0,10.0,5.0,0.0,3.0,0.0,7.0,144.066299438477,0.0,586.203430175781,0.0,6389.10986328125,0.0,3681.8779296875,0.0,0.0416666679084301,84.5549774169922,0.0,0.199548572301865,1.0,12.0,1423.0,0.277948379516602,-0.753136873245239,0.0,0.577194035053253,-0.0462669841945171,0.0,7.0,8.0,63.8826942443848,0.0,0.142857149243355,0.0,0.0,0.0,0.368728578090668,2.34948968887329,0.0,831.471496582031,0.0,-1.58270001411438,0.0,4.3232,2.0,6905.0,0.0,2.0,761.768859863281,0.0,2875.0703125,0.0,33.8842163085938,20.0,38.4554862976074,0.0,14.6319446563721,2.90588569641113,5.0,0.0,9.0,33.884214910454,6.43681001663208,0.0,9.0,14.6319444444444,0.0,0.862055361270905,0.0,26.1625347137451,6.43681025275899,0.0,28.4149227142334,0.0,95.503303527832,0.0,0.0,0.147678852081299,2.0,15.1527910232544,2.0,51.6901969909668,0.489380896091461,1.0,2.0,12.0831289291382,0.403928399085999,55.1443977355957,9.87043857574463,0.204081632653061,10.2356986999512,0.0,80.19189453125,8.21538829803467,0.0,0.0,8.27141380310059,0.0,97.4848098754883,3337.4853515625,49.0,14.295521736145,6.66730976104736,100.837020874023,21.8372764587402,0.0,4110.49462890625,0.0,10.0,2.98032379150391,0.121963925659657,4.74426651000977,6235.69482421875,86.0,0.0,0.0,3.51129913330078,0.105580762028694,7023.44287109375,0.0778286159038544,3.88000011444092,0.0,0.0,178.297637939453,6674.39990234375,7.0,0.0,0.0,0.852321147918701,12.0,0.0785674229264259,0.0,1.4899822473526,0.800451397895813,118.98,0.492096543312073,1.0,-0.841692209243774,0.0,49.0,0.0,0.0,7.0,3.02106618881226,0.0111943371593952,0.0,1.11555051803589,0.5,0.250449061393738,2.50493931770325,0.0404082536697388,-0.383525460958481,0.0,0.0,11.5853471755981,0.0,0.0,242.0,194.667190551758,0.0,2.0,0.0,1.0,-734.713500976562,0.0,0.0,1.0,0.0,0.0,8.723801612854,-45.135196685791,11.7665977478027,16.0029983520508,49.0,35.1200637817383,0.0,543.541076660156,0.117485038936138,0.0,1.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,4.87895727157593,780.870666503906,12.0,11.8999996185303,0.0,159.4301,2947.16430664062,0.0,1.0,0.0,1.44174265861511,0.0,0.0,1.58789002895355,39.4197807312012,0.0,0.0,0.0,0.381899982690811,0.0999284163117409,0.0,0.0,164.028198242188,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.0,66.1071395874023,0.0,0.0,11.6605806350708,-0.528999984264374,-95.3561401367188,2.0,-11.0683717727661,0.0,4.80735492706299,2.0,0.0,17.0,0.0,0.0,0.0,9.96625518798828,1.0,0.0,14.0,6.79202508926392,70.0,4.95266246795654,0.0,0.0,0.0,2.0,5.86735773086548,0.119251184165478,0.5,0.0,0.0,0.0,0.0,0.0,4.88631916046143,0.0,0.0,0.0,0.0,0.51430344581604,3.66984391212463,0.969276964664459,0.0,2.75011658668518,1.34551644325256,0.613473117351532,196.193998336792,105.199996948242,1.85044085979462,-0.302564024925232,1.3109050989151,0.0,0.0,0.997713088989258,0.0,5.0,1.0,0.0,1.0,0.0,1.0,66.9453735351562,0.0,145.597564697266,0.0,659.049987792969,0.0,639.909851074219,0.0,0.144337564706802,51.9324798583984,0.0,0.335901111364365,0.0,6.0,199.0,0.172115340828896,-0.484520047903061,0.0,0.193159401416779,-0.0562401935458183,0.0,2.0,2.0,16.2648983001709,0.0,0.0,0.0,0.0,0.0,0.468987941741943,0.0,0.0,376.68212890625,0.0,-0.155000001192093,0.0,1.6779,0.0,316.0,0.0,1.0,130.698226928711,0.111111111938953,188.525466918945,1.15470051765442,10.5155553817749,9.0,11.9703054428101,0.0,4.67999982833862,0.826132595539093,4.0,0.0,4.0,10.5155555555556,2.53439998626709,0.0,5.0,4.68,0.0,0.0833333358168602,0.0,8.5506534576416,2.5344,0.0,2.18224716186523,0.0,32.4751014709473,0.0,0.0,0.150904476642609,3.0,5.53479862213135,0.0,21.5677051544189,0.488263219594955,0.0,1.0,4.40403032302856,0.130397588014603,19.3642997741699,1.52051162719727,0.133333333333333,3.40361046791077,0.0,27.0876274108887,1.79574406147003,0.0,0.0,2.51868653297424,0.0,22.1403484344482,1016.06811523438,15.0,2.40597558021545,1.50659394264221,17.3366813659668,2.81221532821655,0.0,1159.12255859375,0.0,2.0,1.21802365779877,0.104456521570683,0.904206097126007,1536.21325683594,28.0,0.0,0.0,0.471527725458145,0.323859423398972,1226.01843261719,0.0993306338787079,1.89999997615814,0.0,0.0,26.2853546142578,940.0625,4.0,0.0,0.0,0.849095523357391,6.0,0.117851130664349,0.0,0.133217498660088,0.664098918437958,105.2,0.234708055853844,0.0,-0.104584738612175,0.0,15.0,0.0,0.0,0.0,0.957928478717804,0.0515047647058964,0.0,0.359116762876511,0.444444447755814,-0.00813751015812159,0.0240250006318092,0.0608230642974377,0.00181239494122565,0.0,0.0,8.92204475402832,1.0,0.0,70.0,149.01496887207,0.0,0.0,0.0,0.800000011920929,-214.946426391602,0.0,0.0,2.0,0.0,0.0,4.25141477584839,-24.9496974945068,10.5310735702515,31.9720726013184,15.0,9.28654956817627,0.0,54.4697303771973,2.24793720245361,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,5.46138477325439,294.612548828125,7.0,11.8500003814697,0.0,59.7725,424.963409423828,0.0,4.0,0.0,1.47155463695526,0.0,0.0,0.471288859844208,26.9827842712402,0.0,0.0,0.0,0.0340206921100616,0.209673345088959,0.0,0.0,64.4610977172852,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,8.46699237823486,0.0,0.0,1.85840117931366,-0.189999997615814,-3.1833164691925,0.0,-3.1833164691925,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,3.0,1.5,12.0,43.0885238647461,0.0,0.0,0.0,0.0,1.06066012382507,0.0920329913496971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.730319082736969,0.0,0.0,0.0,0.0,0.0,0.484106153249741,40.0209989547729,12.5299997329712,0.0,-0.397339552640915,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,43.0885238647461,0.20412415266037,110.325233459473,0.0,43.0099983215332,0.0,73.8785247802734,0.0,0.0,25.5558013916016,0.0,0.21927747130394,0.0,0.0,6.0,0.0,-0.0824412629008293,0.0,0.0,-0.0824412629008293,0.0,0.0,0.0,6.28882789611816,0.0,0.0,0.0,0.0,0.0,0.207977369427681,0.0,0.0,153.413757324219,0.0,-0.130899995565414,0.0,0.0166,0.0,3.0,0.0,2.0,30.1461524963379,0.0,11.3339824676514,0.0,1.33333337306976,1.0,1.8384565114975,0.0,0.222222223877907,0.0,0.0,0.0,1.0,1.33333333333333,0.0,0.0,1.0,0.222222222222222,0.0,0.0,0.0,1.8224618434906,0.0,0.0,0.0,0.0,6.98917198181152,0.0,0.0,0.21927747130394,0.0,1.07735025882721,0.0,3.77446913719177,0.571428596973419,0.0,0.0,0.61237245798111,0.253036051988602,3.66418385505676,0.470242500305176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.9687728881836,3.0,0.0,0.0,0.0,0.0,0.0,43.8190040588379,0.0,0.0,0.239530131220818,0.128890424966812,0.0,0.0,7.0,0.0,0.0,0.0,0.213555127382278,0.0,0.187773495912552,1.57000005245209,0.0,0.353553384542465,0.927902340888977,0.0,1.0,0.0,0.0,0.780722558498383,0.0,0.0,0.0,0.181732878088951,0.780722558498383,12.53,0.0,0.0,-0.0908664390444756,0.0,3.0,0.0,0.0,1.0,0.293526530265808,0.0,0.0,0.0,0.0,0.0,0.0171348098665476,0.0476121939718723,0.0,0.0,0.0,1.14862847328186,0.0,0.0,12.0,43.0885238647461,0.0,0.0,0.0,0.0,-16.1998958587646,0.0,0.0,0.0,0.0,0.0,1.0,-16.1998958587646,3.97737240791321,15.9974164962769,3.0,0.0,0.0,2.91568183898926,2.6101086139679,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.54168629646301,153.413757324219,0.0,11.997163772583,0.0,10.819,57.6786308288574,0.0,0.0,0.0,1.50972497463226,0.0,0.0,0.0,9.3559045791626,0.0,0.0,0.0,0.0,1.0,0.0,0.0,11.0434999465942,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,45.7709922790527,0.0,0.0,6.76997232437134,0.76800000667572,-35.8666725158691,0.0,-7.86329174041748,0.0,4.45943164825439,0.0,0.0,14.0,0.0,0.0,0.0,7.68179845809937,1.0,0.0,11.0,5.36017322540283,56.0,7.23567485809326,0.0,0.0,0.0,0.0,4.72284078598022,0.266850382089615,0.0,0.0,0.0,0.0,0.0,0.0,3.80187177658081,0.0,0.0,0.0,0.0,0.570054054260254,3.1080687046051,0.441986858844757,0.0,2.60960268974304,0.569400668144226,0.860635697841644,140.096996307373,26.2999992370605,1.43704426288605,-0.303208827972412,0.627074122428894,0.0,0.0,0.811929047107697,0.0,5.0,2.0,0.0,1.0,0.0,2.0,105.138633728027,0.0,108.557960510254,0.0,290.019989013672,0.0,283.407409667969,0.0,0.0,41.081241607666,0.0,0.34992054104805,0.0,6.0,108.0,0.0532932952046394,-0.27420175075531,0.0,0.0708615332841873,-0.0601150915026665,0.0,2.0,0.0,11.6196556091309,0.0,0.0,0.0,0.0,0.0,0.129105433821678,0.5,0.0,256.529663085938,0.0,0.767099976539612,0.0,1.793,1.0,144.0,0.0,0.0,85.0329666137695,0.0,66.6328048706055,0.0,7.63888883590698,6.0,6.99449157714844,0.0,3.1640625,0.622008442878723,4.0,0.0,1.0,7.63888888888889,1.60000002384186,0.0,2.0,3.1640625,0.0,0.0833333358168602,0.0,6.04011106491089,1.6,0.0,1.65096366405487,0.0,22.7783432006836,0.0,0.0,0.29070457816124,0.0,3.64682960510254,1.0,12.5489377975464,0.522722363471985,0.0,0.0,2.58179330825806,0.296813607215881,12.9962759017944,2.0094199180603,0.0,1.79486393928528,0.0,18.1028366088867,1.29197371006012,0.0,0.0,1.22033607959747,0.0,15.6604595184326,552.516235351562,12.0,1.95425176620483,0.839010834693909,8.99627590179443,2.71106457710266,0.0,629.067138671875,0.0,0.0,0.225014179944992,0.0332370921969414,0.366250514984131,830.081115722656,19.0,0.0,0.0,0.177149802446365,0.252461969852448,700.335083007812,0.340491086244583,2.23000001907349,0.0,0.0,10.5865087509155,352.019012451172,1.0,0.0,0.0,0.709295392036438,6.0,0.0,0.0,0.244870468974113,0.650079429149628,30.21,0.151374712586403,0.0,-0.141916289925575,0.0,12.0,0.0,0.0,1.0,0.509409725666046,0.0529459789395332,0.0,0.282117545604706,0.5,-0.0294161457568407,0.588442385196686,0.0534730888903141,-0.00431009288877249,0.0,0.0,4.53553819656372,0.0,0.0,56.0,126.555168151855,0.0,1.0,0.0,1.0,-99.1700744628906,0.0,0.0,0.0,0.0,0.0,6.63197565078735,-21.7417221069336,8.57438373565674,15.9977855682373,12.0,8.44211196899414,0.0,19.4072151184082,11.7894926071167,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,4.12385606765747,235.113128662109,9.0,11.9967565536499,0.0,42.484,184.237335205078,0.0,0.0,0.0,1.22188186645508,0.0,0.0,0.219913199543953,19.3395214080811,0.0,0.0,0.0,0.0240562614053488,0.354353904724121,0.0,0.0,44.7696990966797,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.0,36.1607475280762,0.0,0.0,6.78470134735107,0.301999986171722,-31.0665817260742,3.0,-4.41708278656006,0.0,4.16992521286011,1.0,0.0,8.0,0.0,0.0,0.0,6.52709770202637,1.0,0.0,9.0,4.43185186386108,38.0,5.54895782470703,0.0,0.0,0.0,2.0,3.29271101951599,0.0905170068144798,0.0,0.0,0.0,0.0,0.0,0.0,2.42166829109192,0.0,0.0,0.0,0.0,0.579878091812134,1.88406312465668,0.19500832259655,0.0,1.30929589271545,0.219913199543953,0.781338095664978,112.090997695923,38.0499992370605,0.492799282073975,-0.270762056112289,0.169289261102676,0.0,0.0,0.246399641036987,0.0,5.0,1.0,0.0,0.0,0.0,0.0,32.0736961364746,0.0,137.203231811523,0.0,289.019989013672,0.0,297.377532958984,0.0,0.0,33.0255241394043,0.0,0.301809757947922,0.0,6.0,81.0,0.0320750139653683,-0.259292125701904,0.0,0.0226804614067078,-0.0368664562702179,0.0,1.0,0.0,9.61207008361816,0.0,0.0,0.0,0.0,0.0,0.345256686210632,0.0,0.0,314.066528320312,0.0,0.203500002622604,0.0,0.6499,0.0,94.0,0.0,1.0,83.6523056030273,0.0,71.8677368164062,1.0,7.11111116409302,6.0,7.01437950134277,0.0,3.92000007629395,0.20412415266037,5.0,0.0,2.0,7.11111111111111,2.38016533851624,0.0,2.0,3.92,0.0,0.0,0.0,5.17120838165283,2.3801652892562,0.0,0.0,0.0,21.1879291534424,0.0,0.0,0.0926609933376312,2.0,2.90646553039551,0.0,9.7199764251709,0.461807608604431,0.0,1.0,1.86649942398071,0.231604307889938,9.52617359161377,1.57136607170105,0.222222222222222,1.14901089668274,0.0,10.3323707580566,0.433012694120407,0.0,0.0,0.713712811470032,0.0,8.49855613708496,424.942443847656,9.0,0.654647946357727,0.407100260257721,5.66474103927612,0.637136876583099,0.0,444.616119384766,0.0,2.0,0.634638369083405,0.0935396179556847,0.123928338289261,500.734069824219,19.0,0.0,0.0,0.0453609228134155,0.256142050027847,382.572723388672,0.164114952087402,2.00999999046326,0.0,0.0,11.0978746414185,201.261352539062,2.0,0.0,0.0,0.907338976860046,6.0,0.0,0.0,0.0308699980378151,0.698190271854401,38.05,0.102062076330185,0.0,-0.0130338985472918,0.0,9.0,0.0,0.0,0.0,0.59983229637146,-0.00318166660144925,0.0,0.0721687823534012,0.5,0.000596473691985011,0.0414122492074966,0.0585443675518036,0.000170527986483648,0.0,0.0,4.57869672775269,0.0,0.0,38.0,104.468490600586,0.0,0.0,0.0,1.0,-89.7514343261719,0.0,0.0,1.0,0.0,0.0,7.73231601715088,-12.7609634399414,8.31838130950928,14.0040807723999,9.0,3.96540641784668,0.0,22.4486770629883,2.64667749404907,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.75879335403442,241.671722412109,6.0,11.8500003814697,0.0,37.4691,207.626083374023,0.0,2.0,0.0,1.3869423866272,0.0,0.0,0.117851130664349,20.2645606994629,0.0,0.0,0.0,0.0,0.315056979656219,0.0,0.0,43.0320014953613,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,31.4703426361084,0.0,0.0,3.89661908149719,-0.149000003933907,-26.0168762207031,7.0,-7.16521549224854,0.0,3.80735492706299,0.0,,6.0,0.0,0.0,0.0,5.86180734634399,0.0,0.0,7.0,3.18073916435242,26.0,13.6308660507202,0.0,0.0,0.0,2.0,2.62954902648926,0.25370928645134,0.0,0.0,0.0,0.0,0.5,1.0,1.78202176094055,0.0,1.0,0.0,0.0,0.571846783161163,0.471404522657394,0.207906872034073,0.0,0.0,0.0477985441684723,0.680088698863983,98.0409984588623,76.75,0.0,-0.355067610740662,0.00912870932370424,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,85.7414474487305,0.0,36.2699165344238,0.0,79.0500030517578,0.0,222.938629150391,,0.0,39.4910774230957,0.0,0.432751148939133,1.0,0.0,36.0,0.0,-0.357760101556778,1.0,0.0,-0.0985294356942177,0.0,0.0,0.0,7.08403491973877,0.0,0.25,,0.0,0.0,0.495157301425934,0.0,0.0,183.927917480469,0.0,0.425300002098083,0.0,0.0924,0.0,46.0,0.0,0.0,41.2512283325195,0.0,34.102840423584,0.333333343267441,7.0,4.0,3.48431897163391,0.5,3.06122446060181,0.569035589694977,0.0,0.0,5.0,7.0,2.66666674613953,0.0,5.0,3.06122448979592,,0.235702261328697,0.0,3.74988913536072,2.66666666666667,0.0,0.0,,11.7579650878906,0.0,0.0,0.317950278520584,2.0,1.52700138092041,1.0,9.62890243530273,0.400186419487,0.0,2.0,0.928863227367401,0.288047820329666,7.74410200119019,1.1224125623703,0.333333333333333,0.428999245166779,0.0,9.35275650024414,1.27614235877991,0.0,,0.0386698320508003,0.0,8.07591533660889,173.517120361328,6.0,0.70710676908493,0.0,3.32793498039246,0.235702261328697,0.0,168.463088989258,,2.0,0.808649659156799,0.207525968551636,0.0,178.251937866211,12.0,0.0,0.0,0.0,0.128319650888443,120.336395263672,0.281978189945221,1.12999999523163,,0.0,4.70325088500977,26.9302577972412,3.0,0.0,1.0,0.682049751281738,0.0,0.0,0.0,0.161995515227318,0.56724888086319,76.75,0.0,1.0,-0.115917377173901,0.0,6.0,0.0,0.0,0.0,0.468950837850571,0.099287636578083,0.0,0.0,0.5,-0.0974544435739517,0.180880084633827,0.0479131415486336,0.0330864191055298,0.0,0.0,1.9655567407608,0.0,0.0,26.0,116.699729919434,0.0,1.0,0.0,1.0,-96.4769439697266,0.0,0.0,0.0,0.0,0.0,0.0,-26.5703716278076,6.44700574874878,15.9982595443726,6.0,0.0,1.0,10.383885383606,0.319242000579834,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.05924677848816,152.969650268555,6.0,11.9966869354248,0.0,23.9135,126.46167755127,0.0,2.0,1.0,1.4671905040741,0.0,0.0,0.150000005960464,12.9207067489624,0.0,,0.0,0.0223606806248426,0.404590845108032,0.0,0.0,22.8313007354736,0.0,0.0,0.0,3.0,,,0.0,0.0
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,179.698013305664,0.0,0.0,6.4887375831604,3.54999995231628,-206.69709777832,0.0,-25.4007682800293,0.0,5.08746290206909,0.0,0.0,42.0,0.0,0.0,0.0,12.8009653091431,0.0,0.0,17.0,7.70324802398682,108.0,9.07792949676514,0.0,4.0,0.0,0.0,8.45464515686035,0.260443121194839,0.0,0.0,0.0,0.0,0.0,0.0,8.77745246887207,0.0,0.0,0.0,0.0,0.438950747251511,7.15872097015381,9.21094512939453,0.0,5.42301988601685,16.0753898620605,0.558619022369385,368.280990600586,0.0,3.6037712097168,-0.16647632420063,26.106128692627,0.0,0.0,2.03003001213074,3.0,4.0,0.0,2.38110160827637,0.0,7.0,2.0,0.0,0.0,-278.6953125,0.0,304.070007324219,0.0,547.668090820312,0.0,0.137066692113876,59.3603172302246,0.0,0.792666733264923,0.0,0.0,166.0,0.685173511505127,-0.911762535572052,0.0,2.18948459625244,-0.11204544454813,0.0,0.0,3.0,8.40603542327881,0.0,0.0,0.0,0.0,0.0,0.33403292298317,0.0,0.0,476.130859375,0.0,4.0327000617981,0.0,5.2415,0.0,388.0,0.0,0.0,47.0025787353516,0.0,54.0645790100098,0.0,12.055401802063,6.0,2.86250948905945,0.0,2.93877553939819,2.61046195030212,0.0,0.0,0.0,12.0554016620499,0.900890529155731,0.291666656732559,0.0,2.93877551020408,0.0,2.42120456695557,0.0,13.3240051269531,0.900890548692904,0.863365292549133,5.08567523956299,0.0,36.1939659118652,0.0,8.54785442352295,0.0,0.0,7.55035066604614,2.0,70.9892730712891,0.439946472644806,0.0,0.0,8.28638744354248,0.304992228746414,32.6621627807617,1.97901463508606,0.0,8.60579872131348,0.0,73.9405517578125,8.76909351348877,0.0,0.0,6.59653854370117,0.0,144.78271484375,2293.88208007812,19.0,15.9072532653809,4.82770586013794,118.978088378906,26.2001781463623,0.0,3031.349609375,0.0,0.0,1.56363677978516,0.24097703397274,3.05369520187378,5338.248046875,22.0,0.0,0.0,1.55455756187439,0.0905230492353439,5204.19580078125,0.199757322669029,1.78999996185303,0.0,0.0,13.5314168930054,2816.2841796875,0.0,0.0,0.0,1.0,0.0,0.179558381438255,0.0,0.302197933197021,0.207333296537399,0.0,0.786638617515564,0.0,-0.00938520021736622,0.0,19.0,0.0,2.0,0.0,0.238484501838684,-0.0841009095311165,0.0,2.36799788475037,0.5,-0.153267174959183,16.2626686096191,0.0126268286257982,0.0142642995342612,0.0,0.0,2.94608640670776,0.0,0.0,108.0,377.4130859375,0.0,0.0,0.0,1.0,-434.118286132812,0.0,0.0,0.0,7.0,0.0,1.0,-53.3482933044434,15.644510269165,34.9749450683594,19.0,4.47979211807251,0.0,29.1366996765137,0.0,0.0,1.0,0.0,2.03964900970459,0.0,0.0,0.0,0.0,0.0,7.45921230316162,98.7177734375,2.0,11.9985313415527,0.0,76.098,113.549827575684,0.0,0.0,0.0,1.21293008327484,0.0,0.0,2.70293641090393,6.01202249526978,0.0,0.0,0.324377715587616,2.69271945953369,0.143333062529564,0.0,0.0,75.8010025024414,1.02878987789154,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,39.6562347412109,0.0,0.0,5.55160808563232,-0.167999997735023,-32.0263557434082,0.0,-6.87852764129639,0.0,4.0,2.0,0.0,8.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,8.0,3.80453038215637,36.0,7.76102590560913,0.0,0.0,0.0,0.0,3.23902487754822,0.0639757141470909,0.0,0.0,0.0,0.0,0.0,0.0,2.54033637046814,0.0,0.0,0.0,0.0,0.574151933193207,1.50166130065918,0.288675129413605,0.0,1.02437734603882,0.222222223877907,0.48931673169136,100.079998016357,52.0400009155273,0.333333343267441,-0.334188550710678,0.19245009124279,0.0,0.0,0.0833333358168602,0.0,6.0,0.0,0.0,0.0,0.0,0.0,58.1980056762695,0.0,94.3970413208008,0.0,200.020004272461,0.0,268.7294921875,0.0,0.0,39.0867309570312,0.0,0.358156621456146,0.0,6.0,54.0,0.0277777779847383,-0.289247095584869,0.0,0.0320750139653683,-0.0621236488223076,0.0,2.0,0.0,7.42565584182739,0.0,0.0,0.0,0.0,0.0,0.372665256261826,0.0,0.0,274.552917480469,0.0,-0.990000009536743,0.0,0.851,0.0,60.0,0.0,0.0,71.0669403076172,0.333333343267441,57.3936233520508,0.0,6.125,4.0,6.12761783599854,0.0,2.51999998092651,0.471404522657394,4.0,0.0,2.0,6.125,1.48760330677032,0.0,2.0,2.52,0.0,0.16666667163372,0.0,4.46410179138184,1.48760330578512,0.0,1.0,0.0,18.0943431854248,0.0,0.0,0.174899607896805,2.0,2.40470051765442,0.0,8.7199764251709,0.571077346801758,0.0,0.0,1.62891709804535,0.43301597237587,8.33237075805664,2.4039351940155,0.0,0.996011316776276,0.0,10.664740562439,1.13807117938995,0.0,0.0,0.51089733839035,0.0,9.02472877502441,377.296203613281,8.0,1.04044008255005,0.286372244358063,2.33237051963806,1.13807117938995,0.0,401.463745117188,0.0,0.0,0.0154129872098565,0.00277631031349301,0.0641500279307365,480.260833740234,16.0,0.0,0.0,0.00925925932824612,0.173155784606934,343.092742919922,0.153498813509941,1.89999997615814,0.0,0.0,7.61507940292358,75.6475601196289,2.0,0.0,0.0,0.825100421905518,6.0,0.0,0.0,0.0339698940515518,0.641843378543854,52.04,0.0833333358168602,0.0,-0.007046930026263,0.0,8.0,0.0,0.0,0.0,0.518352389335632,-0.0167579539120197,0.0,0.16666667163372,0.25,0.007046930026263,0.980099976062775,0.0553417839109898,-0.000226993244723417,0.0,0.0,3.13226008415222,0.0,0.0,36.0,119.176940917969,0.0,0.0,0.0,0.333333343267441,-96.2472381591797,0.0,0.0,0.0,0.0,0.0,3.96540641784668,-20.6717014312744,7.88406467437744,14.0092792510986,8.0,4.29827976226807,0.0,13.2827434539795,4.56722784042358,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.67403602600098,213.573974609375,8.0,11.9935512542725,0.0,35.2668,172.482238769531,0.0,2.0,0.0,1.51789462566376,0.0,0.0,0.16666667163372,18.4150295257568,0.0,0.0,0.0,0.0277777779847383,0.372716456651688,0.0,0.0,38.0554008483887,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.0,110.269058227539,0.0,0.0,11.2657842636108,0.880999982357025,-180.887100219727,2.0,-19.7498512268066,0.0,5.08746290206909,0.0,0.0,20.0,0.0,0.0,0.0,12.4138488769531,0.0,0.0,17.0,8.05855083465576,86.0,7.44848299026489,0.0,0.0,0.0,3.0,7.57446479797363,0.34438556432724,0.333333343267441,0.0,0.0,0.0,0.0,0.0,5.75431346893311,0.0,1.33748066425323,0.0,0.0,0.57793003320694,4.50595331192017,0.511464953422546,0.0,2.8917977809906,0.549318671226501,0.615985691547394,232.110995292664,124.220001220703,1.75651609897614,-0.346941888332367,0.385653704404831,0.0,0.0,1.01843369007111,0.0,3.0,1.0,0.0,2.0,0.0,0.0,132.474212646484,0.0,-20.7462844848633,0.0,304.089996337891,0.0,753.535217285156,0.0,0.069376029074192,68.6900177001953,0.0,0.522581934928894,1.0,5.0,280.0,0.0809129029512405,-0.857251584529877,2.0,0.0591005310416222,-0.0935975611209869,0.0,2.0,0.0,13.9892416000366,0.0,0.946721136569977,0.0,0.0,1.0,0.385034829378128,0.907166600227356,0.0,326.882049560547,0.0,-1.28090000152588,0.0,0.8105,3.0,580.0,0.0,1.0,100.739128112793,0.0,165.254043579102,0.0,13.4320983886719,10.0,11.803337097168,0.0,5.76000022888184,1.39516818523407,2.0,0.0,7.0,13.4320987654321,3.48444437980652,0.0,6.0,5.76,0.0,0.284517794847488,0.0,8.30821895599365,3.48444444444444,0.0,1.55034387111664,0.0,26.490758895874,0.0,0.0,0.28839099407196,1.0,4.42289352416992,2.0,22.3122978210449,0.381498217582703,0.0,1.0,3.04593586921692,0.193634435534477,21.7924003601074,2.18144369125366,0.166666666666667,1.85359787940979,0.0,31.5041694641113,2.72668361663818,0.0,0.0,1.13159239292145,0.0,26.0607109069824,708.919311523438,18.0,3.53570580482483,0.524005591869354,20.3727874755859,3.72042369842529,0.0,812.459045410156,0.0,3.0,0.818957149982452,0.0726941972970963,0.238036543130875,1088.00964355469,23.0,0.0,0.0,0.114852920174599,0.300253540277481,810.793273925781,0.209901332855225,1.35000002384186,0.0,0.0,26.5859718322754,655.753112792969,5.0,0.0,1.0,0.71160900592804,5.0,0.214076176285744,0.0,0.577361583709717,0.477418094873428,124.22,0.411866188049316,0.0,-0.307927548885345,0.0,18.0,0.0,1.0,0.0,0.783164143562317,-0.0456277653574944,0.0,0.523541152477264,0.5,0.116700418293476,1.64070475101471,0.0559378191828728,0.053083460777998,0.0,0.0,8.26538372039795,0.0,0.0,86.0,240.051284790039,0.0,3.0,0.0,1.0,-393.783874511719,0.0,0.0,0.0,0.0,0.0,2.10257887840271,-42.99462890625,8.25598335266113,15.9989347457886,18.0,5.89347696304321,0.0,52.6179351806641,1.41923952102661,1.0,1.0,0.16666667163372,0.0,0.0,0.0,0.0,5.0,0.0,3.3716356754303,219.304992675781,16.0,11.8999996185303,0.0,52.2612,359.751373291016,0.0,1.0,1.0,1.34446310997009,0.0,1.0,0.340259999036789,25.6953868865967,0.0,0.0,0.0,0.0216940492391586,0.211434304714203,0.0,0.0,32.3368988037109,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,57.5224914550781,0.0,0.0,7.54226541519165,1.69200003147125,-50.7699432373047,3.0,-7.2857232093811,0.0,4.58496236801147,0.0,0.0,15.0,0.0,0.0,0.0,8.55204200744629,0.0,0.0,12.0,5.7708568572998,62.0,3.8822340965271,0.0,0.0,0.0,1.0,5.26821231842041,0.256289482116699,0.5,0.0,0.0,0.0,0.0,0.0,4.27305269241333,0.0,0.447213590145111,0.0,0.0,0.536952257156372,3.34434509277344,0.460541039705276,0.0,2.39255237579346,0.51336658000946,0.750783562660217,158.095996856689,71.5999984741211,1.65623784065247,-0.207846507430077,0.456104904413223,0.0,0.0,1.08928072452545,0.0,6.0,1.0,0.0,1.0,0.0,0.0,25.3879947662354,0.0,55.7969779968262,0.0,268.049987792969,0.0,325.000701904297,0.0,0.0288675129413605,36.0029067993164,0.0,0.424235582351685,0.0,6.0,122.0,0.0573895946145058,-0.374434679746628,0.0,0.0598532035946846,-0.053733117878437,0.0,3.0,0.0,10.2284488677979,0.0,0.5,0.0,0.0,1.0,0.163262516260147,0.0,0.0,342.838745117188,0.0,-0.0465999990701675,0.0,1.9943,0.0,188.0,0.0,0.0,78.0684280395508,0.0,68.9039993286133,0.0,8.59171581268311,6.0,5.97150897979736,0.0,3.3950617313385,0.833333313465118,3.0,0.0,3.0,8.59171597633136,1.70132327079773,0.0,1.0,3.39506172839506,0.0,0.25,0.0,5.96753835678101,1.70132325141777,0.0,1.65096366405487,0.0,21.8915500640869,0.0,0.0,0.0689466372132301,1.0,3.29040050506592,0.0,14.6289024353027,0.479956865310669,0.0,1.0,2.30379605293274,0.259203881025314,14.937858581543,1.9549845457077,0.0769230769230769,1.56345641613007,0.0,20.7957534790039,1.93999695777893,0.0,0.0,0.991229474544525,0.0,17.3254795074463,535.187744140625,13.0,2.45438528060913,0.575786948204041,12.1869115829468,2.79714465141296,0.0,624.727905273438,0.0,1.0,0.116501808166504,0.0154465269297361,0.278864115476608,851.100280761719,19.0,0.0,0.0,0.132066547870636,0.294012188911438,657.399475097656,0.146474212408066,1.67999994754791,0.0,0.0,11.5604028701782,381.661987304688,2.0,0.0,0.0,0.931053340435028,6.0,0.117851130664349,0.0,0.161649778485298,0.575764417648315,74.5,0.234708055853844,0.0,-0.0760016813874245,0.0,13.0,0.0,0.0,0.0,0.508175611495972,0.0233525708317757,0.0,0.301472395658493,0.5,-0.028472488746047,0.00217155995778739,0.0440406240522861,-0.0242329686880112,0.0,0.0,5.47077894210815,0.0,0.0,62.0,156.214874267578,0.0,2.0,0.0,1.0,-137.876861572266,0.0,0.0,2.0,0.0,0.0,2.44948983192444,-19.7859706878662,8.202392578125,15.9959211349487,13.0,6.89817905426025,0.0,20.348690032959,3.31807708740234,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,3.59579682350159,212.011856079102,11.0,11.8500003814697,0.0,44.9157,187.123840332031,0.0,2.0,0.0,1.18017160892487,0.0,0.0,0.240902841091156,16.2169361114502,0.0,0.0,0.0,0.0290892664343119,0.310149908065796,0.0,0.0,2.88579988479614,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0,50.4127311706543,0.0,0.0,9.71757316589355,1.24699997901917,-60.4631996154785,0.0,-6.97454786300659,0.0,5.0,0.0,0.0,28.0,0.0,0.0,0.0,11.2840929031372,1.0,0.200000002980232,16.0,7.68154048919678,90.0,5.97377824783325,0.0,2.0,1.53652906417847,0.0,7.23468542098999,0.0992720574140549,0.25,0.0,0.0,0.0,5.373779296875,2.0,6.5051121711731,0.0,0.0,0.0,0.0,0.45676451921463,5.64928913116455,1.81319415569305,0.0,4.66413497924805,2.75430274009705,0.672187089920044,198.163995742798,,3.25181150436401,-0.292918741703033,3.79187703132629,0.0,0.0,2.19213104248047,0.0,5.0,0.0,0.0,2.0,0.0,2.0,41.2334022521973,0.0,216.22184753418,0.0,985.030029296875,0.0,531.967163085938,0.0,0.0416666679084301,35.2722396850586,0.0,0.256255030632019,0.0,6.0,193.0,0.151780605316162,-0.307342976331711,0.0,0.310428500175476,-0.0354526117444038,0.0,2.0,4.0,19.9045181274414,0.0,0.0,0.0,0.0,0.0,0.256307512521744,0.0,0.0,402.307739257812,0.0,-0.196799993515015,0.0,2.7455,1.0,380.0,0.0,2.0,146.316009521484,0.0,175.486114501953,0.70710676908493,11.1111106872559,7.0,8.67014217376709,0.0,4.03292179107666,1.21379792690277,4.0,0.0,1.0,11.1111111111111,1.67521369457245,0.0,1.0,4.03292181069959,0.0,0.451980829238892,0.0,9.61880207061768,1.67521367521368,0.0,10.8793230056763,0.0,37.5154800415039,0.0,0.0,0.0929640978574753,3.0,5.88675117492676,1.0,17.079963684082,0.513804256916046,0.0,3.0,4.91851806640625,0.305069118738174,18.8309268951416,2.9645311832428,0.0,3.9448356628418,0.0,28.6894702911377,3.29127097129822,0.0,0.0,3.04431939125061,0.0,29.8280372619629,1230.45788574219,18.0,5.60223436355591,2.26565742492676,24.7170867919922,8.64026355743408,0.0,1498.69592285156,0.0,0.0,1.17398452758789,0.120810464024544,1.29986035823822,2247.361328125,33.0,0.0,0.0,0.719668924808502,0.180590331554413,2175.35107421875,0.156769096851349,2.55999994277954,0.0,0.0,26.5693302154541,1634.92407226562,3.0,0.0,0.0,0.907035887241364,6.0,0.0785674229264259,0.0,0.133231282234192,0.743744969367981,55.43,0.33052721619606,0.0,-0.0559592358767986,0.0,18.0,0.0,0.0,0.0,0.892020702362061,0.00576782831922174,0.0,0.722711324691772,0.428571432828903,-0.0591857060790062,0.0387302413582802,0.0440715551376343,0.0498686246573925,0.0,0.0,5.57905721664429,0.0,0.0,90.0,113.659645080566,0.0,0.0,0.0,0.75,-136.319259643555,0.0,0.0,2.0,0.0,0.0,3.96540641784668,-15.7246923446655,11.0772953033447,14.0050935745239,18.0,8.77423095703125,1.0,55.7037734985352,3.77671027183533,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.97975826263428,329.881500244141,7.0,11.8999996185303,0.0,65.4841,395.647888183594,0.0,3.0,0.0,1.22687637805939,0.0,0.0,0.753454327583313,19.5475482940674,0.0,0.0,0.0,0.217503532767296,0.244077041745186,0.0,0.0,65.9133987426758,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,79.3511657714844,0.0,0.0,6.481360912323,-1.79100000858307,-163.469665527344,13.0,-23.4732494354248,0.0,4.70043992996216,0.0,0.0,12.0,0.0,0.0,0.0,10.430721282959,0.0,0.0,13.0,5.9135913848877,54.0,5.24546909332275,0.0,0.0,0.0,6.0,5.75467252731323,0.292727530002594,0.0,3.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,0.0,0.0,0.0,0.465625196695328,2.28867506980896,0.323773354291916,0.0,1.15470051765442,0.44395050406456,0.758642256259918,182.066995620728,115.139999389648,1.15470051765442,-0.35003873705864,0.307429105043411,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,272.979553222656,0.0,-46.6262245178223,0.0,285.070007324219,0.0,774.060363769531,0.0,0.0,82.8737411499023,0.0,0.562045335769653,1.0,0.0,114.0,0.0,-1.15785777568817,0.0,0.0,-0.166261330246925,0.0,0.0,0.0,14.6928634643555,0.0,3.1143274307251,0.0,0.0,0.0,0.394854605197906,0.0,0.0,102.763526916504,0.0,-1.31159996986389,0.0,-6.879,3.0,270.0,0.0,3.0,61.8316879272461,0.0,127.378150939941,0.0,13.0,6.0,7.66598463058472,0.0,6.45333337783813,1.42886900901794,0.0,0.0,3.0,13.0,8.33333301544189,0.0,6.0,6.45333333333333,0.0,0.0,0.0,6.6349196434021,8.33333333333333,0.0,0.75,0.0,22.4731369018555,0.0,0.0,0.726505875587463,1.0,3.29253625869751,3.0,18.0068016052246,0.472626358270645,0.0,4.0,2.32637763023376,0.316655158996582,14.4911079406738,2.05235648155212,0.5,1.07660162448883,0.0,19.8145141601562,1.06066012382507,0.0,0.0,0.741566359996796,0.0,15.3207960128784,444.532653808594,12.0,1.9112309217453,0.286930650472641,18.9851036071777,1.74740028381348,0.0,467.885620117188,0.0,6.0,0.74176812171936,0.114446349442005,0.122729115188122,549.9990234375,22.0,0.0,0.0,0.0,0.176673859357834,473.473083496094,0.132578030228615,1.35000002384186,0.0,0.0,11.8249702453613,470.404693603516,7.0,0.0,0.0,0.273494124412537,0.0,0.0,0.0,0.722767889499664,0.437954634428024,124.83,0.0,1.0,-0.352232396602631,0.0,12.0,0.0,0.0,0.0,0.902221083641052,-0.24138905107975,0.0,0.0,0.5,0.63241720199585,1.72029459476471,0.0542982667684555,-0.122904643416405,0.0,0.0,3.68723630905151,0.0,0.0,54.0,211.184646606445,0.0,3.0,0.0,1.0,-435.057037353516,0.0,0.0,0.0,0.0,0.0,1.5,-62.4715423583984,8.50413036346436,16.0007858276367,12.0,4.32674884796143,0.0,23.919677734375,1.67609882354736,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.88559365272522,164.55842590332,3.0,11.9963550567627,0.0,34.7782,339.003326416016,0.0,3.0,3.0,1.33310616016388,2.0,0.0,0.351763039827347,20.4021968841553,0.0,0.0,0.0,0.0,0.160442620515823,0.0,0.0,38.2419013977051,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,34.5434494018555,0.0,0.0,2.48567771911621,1.74000000953674,-11.8579959869385,4.0,-5.92899799346924,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,36.3754539489746,0.0,0.0,0.0,1.0,1.0,0.110870480537415,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.51469761133194,0.0,0.0,0.0,0.0,0.0,0.602510631084442,94.9279975891113,0.0,0.0,-0.214484810829163,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,-52.1323738098145,0.0,37.0200004577637,0.0,81.7230911254883,0.0,0.0,29.7716159820557,0.0,0.609490990638733,0.0,0.0,14.0,0.0,-0.209224656224251,0.0,0.0,-0.104612328112125,0.0,0.0,0.0,5.21282815933228,0.0,0.0,0.0,0.0,0.0,0.500000357627869,0.0,0.0,238.067016601562,0.0,1.51180005073547,0.0,1.464,0.0,10.0,0.0,2.0,22.1324520111084,0.0,7.59757661819458,0.0,4.0,3.0,1.15864169597626,0.0,3.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,3.68200039863586,4.0,0.0,0.0,0.0,10.5471715927124,0.0,0.0,0.0,0.0,2.10356736183167,0.0,19.4255065917969,0.805223643779755,0.0,0.0,1.13389337062836,0.287997454404831,6.90347480773926,0.715868830680847,0.333333333333333,0.642857134342194,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,8.71275329589844,144.702377319336,3.0,0.0,0.0,0.0,0.0,0.0,115.754745483398,0.0,1.0,0.395277500152588,0.159022018313408,0.0,69.4671401977539,8.0,0.0,0.0,0.0,0.164735391736031,26.0635776519775,0.198054999113083,1.46000003814697,0.0,0.0,1.81027221679688,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0995760634541512,0.390509039163589,0.0,0.0,0.0,-0.0248940158635378,0.0,3.0,0.0,0.0,0.0,0.134053036570549,-0.0497880317270756,0.0,0.0,0.333333343267441,0.0248940158635378,2.28553915023804,0.0204432867467403,0.0,0.0,0.0,1.37453126907349,0.0,0.0,10.0,145.099685668945,0.0,0.0,0.0,0.5,-49.8094863891602,0.0,0.0,0.0,2.0,0.0,1.0,-24.9047431945801,6.81075191497803,34.9701538085938,3.0,0.0,0.0,4.68489646911621,0.298971027135849,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.09803342819214,92.9673156738281,0.0,11.998706817627,0.0,21.44,31.9136066436768,0.0,0.0,0.0,1.81992161273956,2.0,0.0,0.0,4.86687231063843,0.0,0.0,0.0,0.0,0.5,0.0,0.0,20.6555995941162,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.0,119.295631408691,0.0,0.0,21.7766780853271,2.06800007820129,-149.559844970703,3.0,-12.3061370849609,0.0,5.32192802429199,0.0,0.0,30.0,0.0,0.0,0.0,14.6983060836792,2.0,0.908560276031494,20.0,9.48607063293457,100.0,9.29835987091064,0.0,0.0,5.90230369567871,4.0,8.69686985015869,0.192921474575996,0.0,0.0,0.0,0.0,3.77033662796021,4.0,7.00575113296509,0.0,0.0,0.0,0.0,0.606724381446838,5.05976009368896,1.44834876060486,0.0,3.68780708312988,1.33704519271851,0.84688013792038,248.199994087219,23.5499992370605,2.66021800041199,-0.319636195898056,1.24900186061859,0.0,0.0,2.01539397239685,0.0,11.0,0.0,0.0,0.0,0.0,0.0,53.2194213867188,0.0,230.105987548828,0.0,1301.03002929688,0.0,773.37451171875,0.0,0.0,40.1065711975098,0.0,0.313491523265839,2.0,12.0,377.0,0.0555555559694767,-0.393021494150162,0.0,0.0526229776442051,-0.032338734716177,0.0,4.0,0.0,26.7821407318115,0.0,0.0,0.0,0.0,0.0,0.543254375457764,0.0,0.0,563.65869140625,0.0,1.69379997253418,0.0,3.0496,0.0,899.0,0.0,0.0,261.242980957031,0.0,327.517974853516,0.0,16.3718814849854,12.0,12.4347286224365,0.0,7.31985712051392,1.52578341960907,8.0,0.0,3.0,16.3718820861678,4.25,0.0,3.0,7.31985731272295,0.0,0.52578341960907,0.0,12.4214773178101,4.25,0.0,3.34162521362305,0.0,46.2578582763672,0.0,0.0,0.0862721800804138,0.0,6.58292675018311,1.0,21.4944458007812,0.418625235557556,0.0,0.0,5.21172666549683,0.0993365347385406,22.3292026519775,2.16321969032288,0.19047619047619,3.29178237915039,0.0,30.3289241790771,3.62239933013916,0.0,0.0,1.98856115341187,0.0,31.9931087493896,1285.783203125,21.0,4.27267599105835,1.23212742805481,25.660737991333,4.8503532409668,0.0,1458.62084960938,0.0,4.0,1.0676097869873,0.0490253753960133,0.733323395252228,1950.19226074219,40.0,0.0,0.0,0.439376950263977,0.388728559017181,1920.34289550781,0.153807818889618,3.0,0.0,0.0,62.2279510498047,1499.51171875,3.0,0.0,0.0,0.913727819919586,12.0,0.0,0.0,0.287030309438705,0.686508476734161,23.55,0.16666667163372,0.0,-0.150323867797852,0.0,21.0,0.0,0.0,0.0,0.860669434070587,0.00506332656368613,0.0,0.19245009124279,0.5,0.0119398981332779,2.86895847320557,0.0326766520738602,-0.0134408306330442,0.0,0.0,18.5458488464355,0.0,0.0,100.0,193.38606262207,0.0,1.0,0.0,1.0,-242.446350097656,0.0,0.0,0.0,0.0,0.0,8.69190216064453,-19.9490566253662,9.60779476165771,15.9949197769165,21.0,15.6241292953491,0.0,126.835800170898,0.464356660842896,0.0,1.0,0.100000001490116,0.0,0.0,0.0,0.0,12.0,0.0,5.53189325332642,423.492065429688,16.0,11.9933195114136,0.0,84.9705,530.928161621094,0.0,0.0,0.0,1.56860399246216,0.0,0.0,0.813982486724854,20.1575126647949,0.0,0.0,0.0,0.183091893792152,0.229445099830627,0.0,0.0,92.0556030273438,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0,,0.0,0.0,,2.62199997901917,,5.0,,0.200000002980232,5.16992521286011,0.0,,22.0,0.0,,0.0,13.1209554672241,1.0,0.0,18.0,8.5753870010376,90.0,,0.0,0.0,0.0,4.0,7.87128496170044,0.27817490696907,0.0,0.0,0.0,0.0,0.0,0.0,5.99172973632812,,0.0,0.0,0.0,,4.71259737014771,0.611194312572479,0.0,3.03443813323975,0.706646740436554,,240.129994392395,116.180000305176,2.0730562210083,-0.401569694280624,0.619822919368744,0.0,0.0,1.26126754283905,0.0,1.0,0.0,0.0,2.0,0.0,6.0,,0.0,,0.0,423.070007324219,0.0,,,0.0733043998479843,,0.0,,0.0,10.0,270.0,0.0544982254505157,,0.0,0.0521887913346291,,0.0,3.0,0.0,13.8336563110352,0.0,0.595275402069092,,0.0,1.0,,1.26253235340118,0.0,,0.0,-0.164199993014336,0.0,3.3799,1.0,630.0,0.0,2.0,,0.0,,0.0,14.4099721908569,9.0,,0.142857149243355,6.43787002563477,1.34020686149597,5.0,0.0,4.0,14.409972299169,3.75,0.0,4.0,6.43786982248521,,0.370790809392929,0.0,8.99152183532715,3.75,0.0,4.11402320861816,,30.9043445587158,0.0,0.0,,2.0,4.8538122177124,2.0,22.592321395874,,0.0,2.0,3.31703281402588,,22.0997619628906,,0.210526315789474,2.12089276313782,0.0,31.2025985717773,2.81996774673462,0.0,,1.34816884994507,0.0,26.5383224487305,885.028503417969,19.0,3.73039531707764,0.670200765132904,27.8153190612793,4.50892114639282,0.0,1019.95385742188,,4.0,,,0.358190029859543,1369.98657226562,26.0,0.0,0.0,0.177748247981071,,1149.09899902344,,1.89999997615814,,0.0,,1116.689453125,2.0,0.0,1.0,,10.0,0.262188702821732,,0.514703989028931,,116.18,0.234708055853844,0.0,-0.246210396289825,,19.0,0.0,1.0,0.0,,-0.0121598290279508,0.0,0.339345902204514,0.444444447755814,0.0113497218117118,0.0269616395235062,,-0.0880708992481232,0.0,0.0,,0.0,,90.0,,0.0,2.0,0.0,0.800000011920929,,0.0,0.0,0.0,0.0,0.0,4.75505018234253,,9.94519424438477,16.0016937255859,19.0,10.751633644104,1.0,,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,3.41343760490417,,18.0,11.9937677383423,0.0,64.4645,,0.0,2.0,1.0,,3.0,2.0,0.345009863376617,,,,0.0,0.0419318825006485,,0.0,0.0,23.6989002227783,0.0,0.0,0.0,8.0,,,0.0,0.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,51.0400924682617,0.0,0.0,4.34526634216309,-0.228000000119209,-31.7733497619629,0.0,-9.63525581359863,0.0,4.0,0.0,0.0,7.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,8.0,3.78769373893738,36.0,22.5789241790771,0.0,0.0,0.0,0.0,3.3650438785553,0.189550459384918,0.0,0.0,0.0,0.0,0.0,0.0,2.30453038215637,0.0,0.0,0.0,0.0,0.481700271368027,1.4267463684082,0.157134845852852,0.0,1.30473780632019,0.123928338289261,0.34544774889946,104.063997268677,34.1399993896484,0.333333343267441,-0.290472775697708,0.122796855866909,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,97.1129302978516,0.0,31.4316844940186,0.0,88.0199966430664,0.0,208.91813659668,0.0,0.0,48.8695297241211,0.0,0.453171193599701,0.0,0.0,58.0,0.0277777779847383,-0.282106995582581,0.0,0.0226804614067078,-0.0855488330125809,0.0,0.0,0.0,6.28882789611816,0.0,0.200000002980232,0.0,0.0,0.0,0.388339400291443,0.0,0.0,238.48908996582,0.0,-0.0187999997287989,0.0,0.2506,0.0,62.0,0.0,0.0,61.5886268615723,0.0,38.3399963378906,0.0,6.125,5.0,6.76545763015747,0.0,2.51999998092651,0.577350258827209,0.0,0.0,2.0,6.125,1.79999995231628,0.0,2.0,2.52,0.0,0.0,0.0,4.1258978843689,1.8,0.0,0.333333343267441,0.0,14.8311719894409,0.0,0.0,0.289369314908981,0.0,2.2296154499054,2.0,9.54893779754639,0.531907737255096,0.0,0.0,1.47140455245972,0.495596528053284,8.66418361663818,2.15349912643433,0.0,0.823732376098633,0.0,11.3283681869507,0.816496610641479,0.0,0.0,0.439643979072571,0.0,8.32836818695068,325.779174804688,8.0,0.760079681873322,0.273011863231659,2.66418385505676,1.13807117938995,0.0,348.132080078125,0.0,0.0,1.54747158376267e-06,3.5612811188912e-07,0.0453609228134155,408.580535888672,12.0,0.0,0.0,0.0,0.128302335739136,264.953247070312,0.286902904510498,1.89999997615814,0.0,0.0,4.71997261047363,60.876350402832,2.0,0.0,0.0,0.710630655288696,0.0,0.0,0.0,0.250457733869553,0.546828806400299,34.14,0.0833333358168602,0.0,-0.0724458023905754,0.0,8.0,0.0,4.0,0.0,0.340410500764847,-0.0126350112259388,0.0,0.16666667163372,0.400000005960464,-0.0102426623925567,0.000353440002072603,0.0600686706602573,-0.112593859434128,0.0,0.0,2.19176602363586,0.0,0.0,36.0,152.085174560547,0.0,2.0,0.0,0.666666686534882,-94.6756820678711,0.0,0.0,0.0,0.0,0.0,3.30192732810974,-28.7103614807129,7.11116981506348,15.9959173202515,8.0,5.65685415267944,0.0,9.06524658203125,10.2046852111816,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38775014877319,183.516860961914,8.0,11.8000001907349,0.0,28.294,114.242454528809,0.0,0.0,0.0,1.40194749832153,0.0,0.0,0.136082768440247,20.1591682434082,0.0,0.0,0.0,0.0,0.465003460645676,0.0,0.0,31.0287990570068,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0,102.203742980957,0.0,0.0,10.9603786468506,2.32599997520447,-217.258148193359,11.0,-21.9856662750244,0.25,5.08746290206909,0.0,0.0,19.0,0.0,0.0,0.0,12.6733617782593,1.0,0.0,17.0,8.09222412109375,76.0,4.98999977111816,0.0,1.0,0.0,7.0,7.10056400299072,0.276499420404434,0.0,0.0,0.0,0.0,0.0,0.0,4.54611206054688,0.0,0.0,0.0,0.0,0.393758028745651,3.31613230705261,0.596261382102966,0.0,2.74084258079529,0.661472856998444,0.777906477451324,224.130994796753,106.620002746582,1.70748269557953,-0.326867401599884,0.678584933280945,0.0,0.0,1.04676640033722,0.0,5.0,2.0,0.0,0.0,0.0,0.0,197.531356811523,0.0,116.488136291504,0.0,689.059997558594,0.0,1092.82958984375,0.0,0.0,82.0965194702148,0.0,0.386705577373505,0.0,6.0,213.0,0.0320750139653683,-0.822033882141113,0.0,0.0185185186564922,-0.083186574280262,0.0,1.0,1.0,19.1368980407715,0.0,0.125,0.0,0.0,0.0,0.501945376396179,1.15470051765442,0.0,316.563415527344,0.0,1.86329996585846,0.0,1.789,0.0,564.0,0.0,2.0,162.08967590332,0.125,344.559844970703,0.0,15.0588235855103,8.0,20.2197265625,0.0,8.16326522827148,1.14982986450195,5.0,0.0,6.0,15.0588235294118,6.47933864593506,0.0,6.0,8.16326530612245,0.0,0.0833333358168602,0.0,9.0892391204834,6.47933884297521,0.0,1.94416129589081,0.0,34.1031036376953,0.0,0.0,0.384231418371201,4.0,4.94866752624512,2.0,20.8178520202637,0.430165261030197,0.0,4.0,3.33992052078247,0.309635758399963,19.3249225616455,3.39372539520264,0.411764705882353,2.11344957351685,0.0,25.4269866943359,1.52015936374664,0.0,0.0,1.32482039928436,0.0,21.3249225616455,813.869079589844,17.0,1.80274939537048,0.859748303890228,21.0993919372559,2.38158059120178,0.0,889.7373046875,0.0,7.0,1.52642583847046,0.139267608523369,0.396211087703705,1095.99645996094,31.0,0.0,0.0,0.196899726986885,0.16332246363163,1047.97192382812,0.129555895924568,2.00999999046326,0.0,0.0,34.8991012573242,919.112365722656,6.0,0.0,2.0,0.615768551826477,6.0,0.0,0.0,0.51091593503952,0.613294422626495,106.62,0.102062076330185,0.0,-0.420172512531281,0.0,17.0,0.0,0.0,2.0,1.30370187759399,0.238688826560974,0.0,0.0589255653321743,0.5,-0.103510238230228,3.47188687324524,0.0765048414468765,0.146987944841385,0.0,0.0,6.04022741317749,0.0,0.0,76.0,198.803314208984,0.0,0.0,0.0,1.0,-422.603302001953,0.0,0.0,0.0,0.0,0.0,8.56995296478271,-42.7657852172852,9.7864465713501,15.9979295730591,17.0,9.42196369171143,2.0,77.1494903564453,1.80494058132172,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.29689455032349,315.291442871094,6.0,11.8500003814697,0.0,61.798,670.226318359375,0.0,4.0,2.0,1.32586872577667,3.0,0.0,0.331849694252014,39.330738067627,0.0,0.0,0.0,0.0481125228106976,0.153296291828156,0.0,0.0,61.6183013916016,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.0,304.990295410156,0.0,0.0,13.8131542205811,5.55000019073486,-579.160400390625,20.0,-46.4506187438965,1.5,5.32192802429199,0.0,0.0,24.0,0.0,0.0,0.0,15.5960121154785,0.0,0.0,20.0,9.36352062225342,86.0,0.806664049625397,0.0,0.0,0.0,12.0,7.96694564819336,0.454091250896454,0.0,0.0,0.0,0.0,0.0,0.0,5.81284093856812,0.0,0.0,0.0,0.0,0.478748917579651,2.77195644378662,4.32536792755127,0.0,2.52378296852112,2.17406964302063,0.750188767910004,682.492992401123,54.5699996948242,1.60339784622192,-0.282610952854156,2.11522603034973,0.0,0.0,0.732962906360626,0.0,0.0,6.0,0.0,0.0,0.0,3.0,89.5310897827148,0.0,-123.151397705078,0.0,776.109985351562,0.0,1370.77465820312,0.0,0.0,94.3029708862305,0.0,0.585301399230957,0.0,0.0,287.0,0.0,-1.11145639419556,0.0,0.0,-0.0891425535082817,0.0,0.0,3.0,38.324104309082,0.0,0.0,0.0,0.0,0.0,0.37373360991478,1.5,0.0,632.329345703125,0.0,5.15250015258789,0.0,5.6195,0.0,910.0,0.0,6.0,216.092178344727,0.0,410.347595214844,0.0,20.0,10.0,21.6229629516602,0.0,10.6875,1.79280209541321,0.0,0.0,4.0,20.0,9.5625,0.176776692271233,4.0,10.6875,0.0,0.0,0.0,20.0626068115234,9.5625,0.0,0.5,0.0,50.9798965454102,0.0,0.0,0.124028250575066,0.0,11.9793787002563,0.0,288.296844482422,0.465655654668808,0.0,0.0,9.83447360992432,0.311187505722046,63.6533355712891,4.29848098754883,0.631578947368421,8.80783653259277,0.0,85.2536849975586,2.914057970047,0.0,0.0,2.1695032119751,0.0,203.039840698242,1392.84375,19.0,2.76260256767273,1.75757551193237,100.779823303223,3.4160749912262,2.0,1414.1875,6.0,12.0,1.33530139923096,0.0966688245534897,1.14420306682587,1564.35595703125,35.0,0.0,0.0,0.567844867706299,0.194107741117477,1445.25231933594,0.239105775952339,1.24000000953674,0.0,0.0,51.8205680847168,1380.51721191406,4.0,0.0,0.0,0.875971734523773,0.0,0.0,0.0,0.775110244750977,0.414698600769043,54.57,0.0,0.0,-0.584031879901886,0.0,19.0,0.0,0.0,3.0,0.787490725517273,0.415919959545135,0.0,0.0,0.5,-0.225339785218239,26.5482559204102,0.0414962396025658,-0.120746485888958,0.0,0.0,8.17937183380127,0.0,0.0,86.0,422.505920410156,1.0,1.0,0.0,1.0,-802.316345214844,0.0,0.0,0.0,6.0,0.0,3.18856120109558,-64.3484802246094,10.6298980712891,78.9233703613281,19.0,5.5027928352356,0.0,112.581420898438,7.93828630447388,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27224493026733,299.354522705078,5.0,11.9988422393799,0.0,104.9895,568.458374023438,0.0,0.0,0.0,1.31813824176788,3.0,0.0,1.88350570201874,29.9544925689697,0.0,0.0,0.0186432246118784,0.0,0.148298472166061,0.0,0.0,101.070198059082,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,0.0,117.396850585938,0.0,0.0,14.4747915267944,-1.31099998950958,-226.879699707031,7.0,-19.7403011322021,0.0,5.39231729507446,0.0,0.0,33.0,0.0,0.0,0.0,15.7840929031372,0.0,0.766309440135956,21.0,9.72103309631348,110.0,2.97943019866943,0.0,0.0,3.44248843193054,4.0,9.8722095489502,0.299504488706589,0.0,1.0,0.0,0.0,4.53883028030396,3.0,7.04340839385986,0.0,0.0,0.0,0.0,0.474950551986694,6.43138837814331,1.90072429180145,0.0,4.14934492111206,2.96248936653137,0.96094411611557,294.22699546814,,2.7086546421051,-0.305180907249451,3.5044686794281,0.0,0.0,1.67570495605469,0.0,6.0,1.0,0.0,1.0,0.0,2.0,97.3995513916016,0.0,189.350479125977,1.0,1261.07995605469,0.0,1137.12084960938,0.0,0.0333333350718021,60.9296226501465,0.0,0.339095205068588,3.0,6.0,327.0,0.143923744559288,-0.655331194400787,0.0,0.203078404068947,-0.0570189170539379,0.0,1.0,2.0,32.8249320983887,0.0,1.73205077648163,0.0,0.0,0.0,0.477259635925293,0.0,0.0,490.993316650391,0.0,-0.139400005340576,0.0,1.5041,1.0,890.0,0.0,1.0,228.809326171875,0.0,442.194061279297,0.0,17.3553714752197,10.0,16.1102542877197,0.0,6.62993574142456,2.76260161399841,5.0,0.0,4.0,17.3553719008264,3.85484838485718,0.353553384542465,7.0,6.62993572084481,0.0,0.501834213733673,0.0,12.6292676925659,3.85484830458061,0.0,3.30192732810974,0.0,44.9570655822754,0.0,0.0,0.165534883737564,0.0,7.39734792709351,1.0,31.3055934906006,0.521705687046051,0.0,1.0,6.01187753677368,0.195875436067581,33.1943588256836,2.83525609970093,0.181818181818182,4.07824754714966,0.0,41.1467437744141,3.97441077232361,0.0,0.0,3.02610349655151,0.0,41.4881706237793,1540.43920898438,22.0,7.6715350151062,1.71308505535126,42.8203430175781,10.1045179367065,0.0,1802.03894042969,0.0,4.0,1.57529616355896,0.108830317854881,0.982962310314178,2631.900390625,40.0,0.0,0.0,0.510223686695099,0.271470695734024,2558.64990234375,0.144197314977646,2.00999999046326,0.0,0.0,48.8552207946777,2387.869140625,7.0,0.0,0.0,0.834465086460114,6.0,0.0641500279307365,0.0,0.556128084659576,0.660904824733734,95.75,0.368586242198944,0.0,-0.26501190662384,0.0,22.0,0.0,0.0,0.0,1.27725648880005,-0.235563352704048,0.0,0.610585689544678,0.5,0.53844028711319,0.0194323603063822,0.0465337038040161,-0.272719651460648,0.0,2.0,10.0642395019531,0.0,0.0,110.0,199.521194458008,0.0,3.0,0.0,1.0,-385.592193603516,0.0,0.0,0.0,0.0,0.0,5.69588470458984,-33.5495262145996,11.2671213150024,31.9728298187256,22.0,7.12982368469238,0.0,108.280609130859,2.3677282333374,0.0,1.0,1.44224953651428,0.0,0.0,0.0,0.0,11.0,0.0,5.83389377593994,388.871673583984,10.0,11.9989995956421,0.0,78.7584,751.528625488281,0.0,1.0,1.0,1.47391593456268,0.0,0.0,1.08959853649139,27.3800983428955,0.0,0.0,0.0457007065415382,0.223632201552391,0.147143453359604,0.0,0.0,82.6871032714844,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,59.220043182373,0.0,0.0,7.16717004776001,1.76499998569489,-43.0229797363281,2.0,-7.04059886932373,0.0,4.45943164825439,1.0,0.0,14.0,0.0,0.0,0.0,8.43072128295898,1.0,0.0,11.0,5.10906076431274,52.0,7.69291973114014,0.0,0.0,1.14471423625946,1.0,4.7717170715332,0.255158215761185,0.0,0.0,0.0,0.0,1.5,1.0,3.58154726028442,0.0,0.0,0.0,0.0,0.512890458106995,2.19468545913696,0.607304692268372,0.0,1.74405467510223,0.487679213285446,0.546959459781647,144.088996887207,60.1599998474121,0.978095650672913,-0.322605133056641,0.521502315998077,0.0,0.0,0.336287319660187,0.0,5.0,0.0,0.0,0.0,0.0,0.0,18.4961261749268,0.0,47.6214408874512,0.0,251.039993286133,0.0,267.919708251953,0.0,0.0,32.1099319458008,0.0,0.435434639453888,0.0,6.0,99.0,0.0240562614053488,-0.316340446472168,0.0,0.0487034358084202,-0.0517682917416096,0.0,3.0,0.0,9.34165573120117,0.0,0.5,0.0,0.0,1.0,0.125238165259361,0.0,0.0,350.28857421875,0.0,-0.154499992728233,0.0,2.0086,0.0,152.0,0.0,1.0,76.7821044921875,0.0,55.7817039489746,0.0,9.09090900421143,6.0,4.8010516166687,0.25,3.59999990463257,0.971404492855072,3.0,0.0,3.0,9.09090909090909,2.21453285217285,0.0,1.0,3.6,0.0,0.333333343267441,0.0,6.07311105728149,2.21453287197232,0.0,1.65096366405487,0.0,21.4583435058594,0.0,0.0,0.0501542687416077,1.0,3.11546421051025,0.0,13.2689142227173,0.49460580945015,0.0,0.0,2.29800081253052,0.319443583488464,12.439302444458,2.28950643539429,0.0909090909090909,1.47363948822021,0.0,17.1033935546875,2.12630128860474,0.0,0.0,0.74143785238266,0.0,16.159294128418,491.833587646484,11.0,2.02068448066711,0.479971617460251,10.0207262039185,2.72215032577515,0.0,544.82275390625,0.0,1.0,0.0910211503505707,0.0126997334882617,0.19537553191185,703.052307128906,19.0,0.0,0.0,0.0402412042021751,0.250892519950867,592.896484375,0.176108047366142,1.78999996185303,0.0,0.0,11.6031284332275,282.961791992188,1.0,0.0,0.0,0.949845731258392,6.0,0.0,0.0,0.0742227435112,0.564565360546112,71.84,0.0680413842201233,0.0,-0.00237060966901481,0.0,11.0,0.0,0.0,0.0,0.410153090953827,-0.00794222764670849,0.0,0.175366476178169,0.5,-0.027372021228075,0.023870250210166,0.0353012941777706,-0.0208770800381899,0.0,0.0,4.78664255142212,0.0,0.0,52.0,160.581619262695,0.0,2.0,0.0,1.0,-116.661514282227,0.0,0.0,0.0,0.0,0.0,1.65096366405487,-19.0913543701172,8.2379035949707,15.9959201812744,11.0,5.85380077362061,0.0,19.7678031921387,1.15751731395721,1.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.59801554679871,208.203063964844,10.0,11.8500003814697,0.0,44.4134,151.258178710938,0.0,1.0,0.0,1.13273441791534,0.0,0.0,0.33947429060936,13.0185766220093,0.0,0.0,0.0,0.0605351217091084,0.415920585393906,0.0,0.0,12.6099996566772,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.0,104.176139831543,0.0,0.0,10.1148548126221,2.81800007820129,-113.625930786133,2.0,-13.5552225112915,0.0,4.90689039230347,0.0,0.0,19.0,0.0,0.0,0.0,10.8364992141724,1.0,0.0,15.0,7.16470384597778,76.0,9.82738494873047,0.0,0.0,0.0,2.0,6.59718084335327,0.175446391105652,0.0,0.0,0.0,0.0,0.0,0.0,5.16134738922119,0.0,0.16666667163372,0.0,0.0,0.508316159248352,3.96232509613037,0.907746195793152,0.0,2.77571749687195,1.20815372467041,0.904299914836884,214.184997558594,,1.86828088760376,-0.2833231985569,1.13007295131683,0.0,0.0,1.28930222988129,0.0,5.0,1.0,0.0,1.0,0.0,1.0,41.2039527893066,0.0,-13.2641229629517,0.0,415.059997558594,0.0,490.680145263672,0.0,0.125,51.0734786987305,0.0,0.514742076396942,0.0,6.0,217.0,0.152777776122093,-0.561434209346771,0.0,0.131878897547722,-0.0669773668050766,0.0,2.0,1.0,14.0348634719849,0.0,0.5,0.0,0.0,1.0,0.35321906208992,0.0,0.0,408.668365478516,0.0,0.546999990940094,0.0,2.6541,0.0,387.0,0.0,1.0,98.2089767456055,0.0,107.117485046387,0.5,11.484375,9.0,9.42132186889648,0.125,4.88842964172363,1.12200844287872,4.0,0.0,3.0,11.484375,2.76543211936951,0.0,2.0,4.88842975206612,0.0,0.25,0.0,8.58231353759766,2.76543209876543,0.0,2.18224716186523,0.0,29.6451377868652,0.0,0.0,0.0915903225541115,2.0,5.37411880493164,1.0,23.7566547393799,0.479366421699524,0.0,2.0,4.21595048904419,0.147181659936905,21.1112442016602,1.48872113227844,0.125,3.11246466636658,0.0,30.3600959777832,2.33241391181946,0.0,0.0,2.25085806846619,0.0,22.9952640533447,957.91650390625,16.0,2.94782185554504,1.30064594745636,20.3326797485352,3.15315866470337,0.0,1102.6318359375,0.0,2.0,0.965755045413971,0.0954788848757744,0.736411273479462,1476.61975097656,24.0,0.0,0.0,0.419602483510971,0.318004578351974,1182.59765625,0.173182725906372,1.78999996185303,0.0,0.0,20.2399578094482,905.28173828125,2.0,0.0,0.0,0.908409655094147,6.0,0.117851130664349,0.0,0.160057216882706,0.485257893800735,113.7,0.269225835800171,0.0,-0.0828894302248955,0.0,16.0,0.0,0.0,0.0,0.52927553653717,0.0397389568388462,0.0,0.260491460561752,0.444444447755814,-0.0335560068488121,0.299208998680115,0.0465514548122883,0.0131756281480193,0.0,0.0,7.66037845611572,1.0,0.0,76.0,231.568222045898,0.0,2.0,0.0,0.800000011920929,-252.57373046875,0.0,0.0,1.0,0.0,0.0,4.25141477584839,-30.1312656402588,10.4095087051392,31.9720726013184,16.0,9.28654956817627,1.0,41.3684425354004,7.16809415817261,1.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,3.581618309021,218.304107666016,9.0,11.9989995956421,0.0,58.7824,238.106414794922,0.0,2.0,0.0,1.34090161323547,0.0,0.0,0.463183611631393,20.942211151123,0.0,0.0,0.0,0.0464432910084724,0.259665191173553,0.0,0.0,27.4890995025635,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,0.0,102.828132629395,0.0,0.0,13.8104944229126,6.29199981689453,-81.0383148193359,0.0,-4.7533917427063,0.0,5.32192802429199,0.0,0.0,39.0,0.0,0.0,0.0,13.6898698806763,8.0,0.200000002980232,20.0,9.7708568572998,114.0,1.03734529018402,0.0,0.0,4.46757888793945,0.0,8.857346534729,0.118216030299664,0.0,0.0,0.0,0.0,6.1032543182373,2.0,8.33545684814453,0.0,0.0,0.0,0.0,0.492347031831741,7.50798368453979,1.8180285692215,0.0,6.59187889099121,2.85303997993469,0.866748809814453,240.219993591309,0.0,4.50951337814331,-0.184649363160133,4.01821756362915,0.0,0.0,3.43521308898926,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,128.142715454102,0.0,1141.0,0.0,411.439453125,0.0,0.0,25.3427314758301,0.0,0.377274036407471,0.0,21.0,308.0,0.0920138880610466,-0.297327697277069,0.0,0.168719559907913,-0.0174400843679905,0.0,2.0,0.0,17.4913120269775,0.0,0.0,0.0,0.0,0.0,0.270393162965775,0.0,0.0,522.068542480469,0.0,3.9293999671936,0.0,5.763,0.0,696.0,0.0,2.0,169.727416992188,0.0,133.761291503906,0.0,13.6483936309814,9.0,8.47725105285645,0.0,5.32525968551636,1.20700895786285,10.0,0.0,0.0,13.648393194707,2.11764717102051,0.0,0.0,5.32525951557093,0.0,0.514171063899994,0.0,11.7735023498535,2.11764705882353,0.0,13.8563365936279,0.0,45.8686866760254,0.0,0.0,0.0,0.0,7.06538391113281,0.0,20.0,0.558860898017883,0.0,0.0,5.50484275817871,0.312505096197128,23.0,4.31584978103638,0.0,4.44310855865479,0.0,34.0,3.75943374633789,0.0,0.0,3.40493202209473,0.0,39.0,1705.71301269531,23.0,6.94593858718872,2.54271554946899,35.0,11.3322248458862,1.0,2094.28271484375,0.0,0.0,0.226672247052193,0.0164130441844463,1.46913778781891,3156.94799804688,36.0,0.0,0.0,0.938762664794922,0.253311395645142,3470.3359375,0.0791637524962425,3.66000008583069,0.0,0.0,43.0782508850098,2862.78344726562,0.0,0.0,0.0,1.0,18.0,0.0,0.0,0.0029164245352149,0.622725963592529,0.0,0.259259253740311,0.0,-0.000941642443649471,0.0,23.0,0.0,0.0,0.0,0.490767061710358,-8.28950287541375e-05,0.0,0.520005404949188,0.444444447755814,-3.76299794879742e-06,15.4401845932007,0.0311028379946947,-0.00137532560620457,0.0,0.0,9.26797294616699,0.0,0.0,114.0,196.962905883789,0.0,0.0,0.0,0.800000011920929,-155.225433349609,0.0,0.0,0.0,0.0,0.0,12.06662940979,-9.10491943359375,11.7756671905518,12.1502704620361,23.0,25.0513782501221,0.0,65.955451965332,0.973702967166901,0.0,1.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,7.16275787353516,325.105621337891,18.0,11.8500003814697,0.0,88.434,256.214050292969,0.0,0.0,0.0,1.32160115242004,0.0,0.0,0.684508442878723,16.2378120422363,0.0,0.0,0.0,0.220477163791656,0.0776126235723495,0.0,0.0,94.1108016967773,0.0,0.0,0.0,8.0,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,61.0348892211914,0.0,0.0,7.0855860710144,0.737999975681305,-57.2622604370117,11.0,-8.34151363372803,0.0,4.45943164825439,0.0,0.0,13.0,0.0,0.0,0.0,8.85337162017822,0.0,0.0,11.0,5.12942743301392,44.0,6.67761611938477,0.0,0.0,1.0,5.0,4.08207893371582,,0.333333343267441,0.0,0.0,0.0,0.333333343267441,1.0,2.80262804031372,0.0,2.14913988113403,0.0,0.0,0.652572751045227,2.20025706291199,0.220595866441727,0.0,0.524377405643463,0.213745668530464,0.791361570358276,154.064997673035,102.690002441406,0.310301214456558,,0.134336724877357,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,25.2112808227539,0.0,13.85777759552,0.0,179.080001831055,0.0,334.354064941406,0.0,0.0,34.8994903564453,0.0,0.480557709932327,1.0,0.0,92.0,0.0,-0.450853914022446,1.0,0.0,-0.0656768456101418,0.0,0.0,0.0,9.8664493560791,0.0,0.944940805435181,0.0,0.0,1.0,0.334702849388123,0.0,0.0,331.171173095703,0.0,0.234099999070168,0.0,0.229,0.0,164.0,0.0,2.0,65.9735565185547,0.0,61.8956642150879,0.816496610641479,11.0,6.0,4.0960521697998,0.816496610641479,5.625,0.705118358135223,0.0,0.0,7.0,11.0,3.78698229789734,0.0,5.0,5.625,0.0,0.232307806611061,0.0,5.77349233627319,3.78698224852071,0.0,0.0,0.0,17.853551864624,0.0,0.0,0.070742204785347,2.0,2.73198962211609,1.0,15.1233472824097,0.368883311748505,0.0,2.0,1.48786413669586,0.180333897471428,13.0451154708862,1.27777135372162,0.5,0.77624100446701,0.0,16.3733749389648,1.53812456130981,0.0,0.0,0.390444695949554,0.0,17.4289970397949,334.616882324219,10.0,2.42094039916992,0.114011950790882,17.5344753265381,1.75395786762238,0.0,345.379577636719,0.0,5.0,0.966811060905457,0.136447578668594,0.0433012694120407,390.869873046875,18.0,0.0,0.0,0.0,0.262413889169693,366.9111328125,0.211747899651527,0.910000026226044,0.0,0.0,12.1013946533203,271.948516845703,3.0,0.0,0.0,0.929257810115814,0.0,0.0,0.0,0.177179396152496,0.51944226026535,114.37,0.0,2.0,-0.0908701494336128,0.0,10.0,0.0,0.0,0.0,0.487334996461868,0.0677378922700882,0.0,0.0,0.5,-0.172220125794411,0.0548028089106083,0.0322502329945564,0.143867969512939,0.0,0.0,4.84100389480591,0.0,0.0,44.0,171.262329101562,0.0,3.0,0.0,1.0,-160.676422119141,0.0,0.0,1.0,0.0,0.0,0.0,-23.4060745239258,,,10.0,0.5,1.0,25.1673793792725,0.0399551130831242,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,185.1201171875,9.0,,0.0,38.1994,173.677642822266,0.0,2.0,0.0,1.3561589717865,2.0,0.0,0.133956387639046,11.4934167861938,0.0,0.0,0.0,0.0186339002102613,0.293685853481293,0.0,0.0,30.2331008911133,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,115.662582397461,0.0,0.0,12.1195592880249,1.82599997520447,-117.224685668945,0.0,-12.563591003418,0.0,4.90689039230347,1.0,0.0,18.0,0.0,0.0,0.0,10.6733617782593,0.0,0.0,15.0,7.23718357086182,74.0,4.16223049163818,0.0,0.0,0.0,2.0,6.48749780654907,0.118355363607407,0.0,0.0,0.0,0.0,0.0,0.0,4.93752384185791,0.0,0.0,0.0,0.0,0.551024198532104,3.60103964805603,0.554505228996277,0.0,3.21497464179993,0.540796756744385,0.855598151683807,209.5909948349,35.25,1.65425360202789,-0.310048550367355,0.602014720439911,0.0,0.0,1.06531405448914,0.0,12.0,0.0,0.0,0.0,1.0,0.0,34.5830268859863,0.0,80.0923690795898,0.0,466.029998779297,0.0,529.732299804688,,0.0,46.868408203125,0.0,0.423381984233856,0.0,12.0,240.0,0.0555555559694767,-0.429100036621094,0.0,0.0702150091528893,-0.0459889248013496,0.0,4.0,0.0,12.6080703735352,0.0,0.0,,0.0,0.0,0.277336806058884,0.0,0.0,488.090209960938,0.0,0.931100010871887,0.0,3.7145,0.0,404.0,0.0,0.0,157.524719238281,0.0,159.652191162109,0.0,11.484375,10.0,11.9332714080811,0.0,5.36507940292358,0.985598564147949,8.0,0.0,2.0,11.484375,3.5,0.0,2.0,5.36507936507936,,0.0,0.0,8.73829460144043,3.5,0.0,1.53261888027191,,31.869930267334,0.0,0.0,0.0661656782031059,1.0,4.9066047668457,0.0,23.8472099304199,0.35895374417305,0.0,0.0,3.56145358085632,0.103821031749249,18.7821063995361,1.25826513767242,0.125,2.18141603469849,0.0,26.5642127990723,1.62954914569855,0.0,0.0,1.30057799816132,0.0,23.5642127990723,867.363525390625,16.0,1.96420383453369,0.918176889419556,14.7821063995361,2.76322031021118,0.0,963.750732421875,0.0,2.0,1.0428546667099,0.0860472396016121,0.361859768629074,1225.615234375,25.0,0.0,0.0,0.180626302957535,0.357598811388016,1046.67150878906,0.122446238994598,2.45000004768372,,0.0,23.9055938720703,718.500915527344,1.0,0.0,0.0,0.933834314346313,12.0,0.0,0.0,0.158145248889923,0.576618015766144,35.25,0.16666667163372,0.0,-0.0615888610482216,0.0,16.0,0.0,0.0,1.0,0.584405601024628,-0.013026176020503,0.0,0.284517794847488,0.5,-0.0063239554874599,0.86694723367691,0.0436816476285458,-0.0619644075632095,0.0,0.0,9.81843948364258,0.0,0.0,74.0,221.290435791016,0.0,0.0,0.0,1.0,-224.279098510742,0.0,0.0,0.0,1.0,0.0,8.69190216064453,-24.0371799468994,8.57056617736816,34.9688529968262,16.0,12.3619976043701,0.0,48.9087867736816,3.64870190620422,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.53903722763062,301.3828125,14.0,11.8500003814697,0.0,62.3804,305.453186035156,0.0,1.0,0.0,1.18731474876404,0.0,0.0,0.421290040016174,22.831226348877,0.0,0.0,0.0,0.0,0.305756390094757,0.0,0.0,70.4521026611328,0.0,0.0,0.0,9.0,0.0,,0.0,0.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,55.602352142334,0.0,0.0,4.79790830612183,-0.174999997019768,-39.1855735778809,5.0,-9.58241844177246,0.0,3.32192802429199,1.0,0.0,2.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,5.0,2.41421365737915,14.0,15.9620971679688,0.0,0.0,1.41421353816986,2.0,1.35355341434479,0.0279659405350685,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.532232820987701,0.353553384542465,0.0,0.0,0.0,0.0,0.837085485458374,64.0469989776611,38.0499992370605,0.0,-0.373645186424255,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,65.8556365966797,0.0,105.658111572266,0.0,124.019996643066,0.0,275.176391601562,0.0,0.0,46.1657485961914,0.0,0.364700973033905,0.0,0.0,24.0,0.0,-0.257021814584732,0.0,0.0,-0.0628519654273987,0.0,0.0,0.0,7.42565584182739,0.0,0.0,0.0,0.0,0.0,0.196432620286942,0.0,0.0,324.605773925781,0.0,-0.29679998755455,0.0,-0.3643,1.0,20.0,0.0,1.0,96.8577651977539,0.0,68.2601928710938,1.0,5.0,4.0,8.44352531433105,0.0,4.0,0.0,0.0,0.0,2.0,5.0,4.0,0.0,2.0,4.0,0.0,0.0,0.0,3.06891417503357,4.0,0.0,0.0,0.0,12.8143444061279,0.0,0.0,0.168661057949066,2.0,1.45872509479523,0.0,5.71997594833374,0.434702098369598,0.0,1.0,0.696923434734344,0.149714455008507,4.52617311477661,0.718316256999969,0.5,0.262188702821732,0.0,3.33237051963806,0.0,1.0,0.0,0.0833333358168602,0.0,2.33237051963806,151.858428955078,4.0,0.0,0.0,1.16618525981903,0.0,0.0,128.096176147461,0.0,2.0,0.272742509841919,0.0568461269140244,0.0,93.1795883178711,13.0,0.0,0.0,0.0,0.345079571008682,54.686637878418,0.20003280043602,1.57000005245209,0.0,0.0,3.96872735023499,22.188009262085,2.0,0.0,0.0,0.831338942050934,0.0,0.0,0.0,0.0308170355856419,0.635299026966095,38.05,0.0,0.0,-0.0133566269651055,0.0,4.0,0.0,1.0,0.0,0.447724908590317,-0.00259791756980121,0.0,0.0,0.5,0.00047824697685428,0.0880902409553528,0.0553818605840206,6.77801217534579e-05,0.0,0.0,3.80684971809387,0.0,0.0,14.0,142.401657104492,0.0,0.0,0.0,1.0,-100.357093811035,0.0,0.0,1.0,0.0,0.0,1.0,-24.5412673950195,6.30200624465942,14.1130771636963,4.0,0.0,0.0,9.51245594024658,4.62869167327881,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.47300291061401,248.059768676758,2.0,11.9989995956421,0.0,22.3871,174.819305419922,0.0,2.0,0.0,1.16336750984192,3.0,0.0,0.0,21.6244792938232,0.0,0.0,0.0,0.0,0.384097784757614,0.0,0.0,23.4435005187988,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,31.9619083404541,0.0,0.0,2.54950833320618,0.603999972343445,-17.1046028137207,4.0,-7.17621374130249,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,27.2592105865479,0.0,0.0,0.0,1.0,1.0,0.104870960116386,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.75109988451004,0.0,0.0,0.0,0.0,0.0,0.45955365896225,119.924998283386,20.2299995422363,0.0,-0.394338667392731,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,68.8940353393555,0.0,61.1627578735352,0.0,52.0200004577637,0.0,152.656280517578,0.0,0.0,39.5015983581543,0.0,0.392793118953705,0.0,0.0,14.0,0.0,-0.210205540060997,0.0,0.0,-0.088191457092762,0.0,0.0,0.0,6.75603485107422,0.0,0.0,0.0,0.0,0.0,0.355972945690155,0.0,0.0,216.361709594727,0.0,0.451700001955032,0.0,0.3736,0.0,10.0,0.0,2.0,49.408935546875,0.0,26.4414825439453,0.0,4.0,3.0,4.09184408187866,0.0,3.0,0.0,0.0,0.0,1.0,4.0,4.0,0.0,1.0,3.0,0.0,0.0,0.0,3.82538819313049,4.0,0.0,0.0,0.0,10.7059650421143,0.0,0.0,0.24151673913002,1.0,2.20495796203613,0.0,48.0325584411621,0.435475766658783,0.0,1.0,1.20558726787567,0.325448870658875,8.98476791381836,0.829734623432159,0.333333333333333,0.439155042171478,0.0,7.9847674369812,0.0,0.0,0.0,0.0,0.0,8.86197566986084,138.397537231445,3.0,0.0,0.0,0.0,0.0,0.0,109.268714904785,1.0,1.0,0.459529966115952,0.180242598056793,0.0,64.3463668823242,9.0,0.0,0.0,0.0,0.120731398463249,24.1673145294189,0.392007440328598,1.46000003814697,0.0,0.0,2.00607538223267,0.0,1.0,0.0,1.0,0.758483290672302,0.0,0.0,0.0,0.126469030976295,0.607206881046295,20.23,0.0,0.0,-0.0336287319660187,0.0,3.0,0.0,0.0,0.0,0.324950307607651,-0.0576647855341434,0.0,0.0,0.333333343267441,0.0280589982867241,0.204032883048058,0.0502863675355911,0.0,0.0,0.0,1.2602436542511,0.0,0.0,10.0,112.046493530273,0.0,0.0,0.0,0.5,-59.9623374938965,0.0,0.0,0.0,1.0,0.0,1.0,-25.1571216583252,7.22680854797363,78.9185180664062,3.0,0.0,0.0,5.03609943389893,12.5050354003906,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.10249853134155,173.209259033203,0.0,11.9989070892334,0.0,20.8798,92.6939468383789,0.0,1.0,1.0,1.54254853725433,2.0,0.0,0.0,14.3444757461548,0.0,0.0,0.0,0.0,0.736854016780853,0.0,0.0,20.5881004333496,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,39.4946937561035,0.0,0.0,3.73116302490234,1.24100005626678,-14.5787973403931,5.0,-5.3714485168457,0.0,3.32192802429199,0.0,0.0,2.0,0.0,0.0,0.0,4.28445720672607,1.0,0.5,5.0,2.27005553245544,16.0,32.0524597167969,0.0,0.0,1.0,1.0,1.80209517478943,0.112629309296608,0.0,0.0,0.0,0.0,2.0,1.0,0.816496610641479,0.0,0.0,0.0,0.0,0.598463714122772,0.0,0.283473342657089,0.0,0.0,0.0,0.696769833564758,83.496997833252,0.0,0.0,-0.211715161800385,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,127.361999511719,0.0,101.01000213623,0.0,129.881576538086,0.0,0.0,26.9944438934326,0.0,0.319013863801956,0.0,0.0,19.0,0.0,-0.117758572101593,0.0,0.0,-0.0433872640132904,0.0,0.0,0.0,8.07244873046875,0.0,0.0,0.0,0.0,0.0,0.311597466468811,0.0,0.0,351.855682373047,0.0,1.90980005264282,0.0,1.8013,1.0,18.0,0.0,2.0,84.3077392578125,0.0,31.1207733154297,0.0,5.0,3.0,4.12669992446899,0.0,2.25,0.40824830532074,0.0,0.0,0.0,5.0,4.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0481071472168,4.0,0.0,0.0,0.0,13.8875513076782,0.0,0.0,0.0,0.0,2.00889039039612,1.0,12.7127532958984,0.511281430721283,0.0,0.0,1.35799860954285,0.423931241035461,5.95173740386963,1.58175659179688,0.25,0.684365212917328,0.0,5.95173740386963,0.40824830532074,1.0,0.0,0.0,0.0,5.90347480773926,201.709381103516,4.0,0.0,0.0,0.0,0.0,0.0,177.395156860352,0.0,1.0,0.376854181289673,0.101001799106598,0.0,155.535827636719,12.0,0.0,0.0,0.0,0.106300204992294,61.1233901977539,0.188508883118629,1.78999996185303,0.0,0.0,4.06783151626587,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0495115518569946,0.680986106395721,0.0,0.0,0.0,-0.0277536027133465,0.0,4.0,0.0,0.0,0.0,0.251374512910843,0.00625614169985056,0.0,0.0,0.333333343267441,-0.00325831468217075,3.64733600616455,0.0333329476416111,0.0,0.0,0.0,1.7725522518158,0.0,0.0,16.0,112.246849060059,0.0,0.0,0.0,0.5,-41.434024810791,0.0,0.0,0.0,1.0,0.0,0.0,-15.266056060791,7.40600967407227,34.9693794250488,4.0,1.0,0.0,8.85559749603271,11.5899248123169,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.32911539077759,239.608840942383,2.0,11.9985990524292,0.0,25.534,88.4475479125977,0.0,0.0,0.0,1.42134261131287,3.0,0.0,0.25,11.7283878326416,0.0,0.0,0.0,0.0,0.456997215747833,0.0,0.0,24.7569999694824,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,30.4404850006104,0.0,0.0,4.70428705215454,1.92999994754791,-14.4602813720703,7.0,-3.94276571273804,0.0,3.80735492706299,0.0,0.0,4.0,0.0,0.0,0.0,5.69867038726807,0.0,0.5,7.0,3.27005553245544,24.0,8.60735321044922,0.0,1.0,1.0,3.0,2.53607535362244,0.229499146342278,0.0,0.0,0.0,0.0,2.0,2.0,1.13502776622772,0.0,0.0,0.0,0.0,0.373128801584244,0.61237245798111,0.16666667163372,0.0,0.40824830532074,0.0745356008410454,0.807543456554413,94.0489978790283,38.6599998474121,0.0,-0.244230672717094,0.0304290316998959,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,18.8814868927002,0.0,112.21085357666,0.0,183.029998779297,0.0,146.85432434082,0.0,0.0,20.7425231933594,0.0,0.318513929843903,0.0,0.0,47.0,0.0,-0.151305109262466,1.0,0.0,-0.0412551201879978,0.0,0.0,1.0,11.3928632736206,0.0,0.0,0.0,0.0,0.0,0.340765416622162,0.5,0.0,290.263031005859,0.0,-1.46490001678467,0.0,1.3404,0.0,52.0,0.0,3.0,65.1298522949219,0.0,30.9389305114746,0.0,7.0,5.0,2.46967196464539,0.0,4.16666650772095,0.40824830532074,0.0,0.0,3.0,7.0,6.0,0.0,1.0,4.16666666666667,0.0,0.0,0.0,4.54816722869873,6.0,0.0,0.0,0.0,15.7451372146606,0.0,0.0,0.061076570302248,0.0,2.21677231788635,0.0,8.90892601013184,0.447820574045181,2.0,0.0,1.76414859294891,0.28189492225647,7.43902397155762,1.32611453533173,0.5,0.460573554039001,0.0,7.27274608612061,0.288675129413605,0.0,0.0,0.179500222206116,0.0,5.16246128082275,183.268737792969,6.0,0.20412415266037,0.0608580633997917,3.66446256637573,0.20412415266037,0.0,170.179931640625,0.0,3.0,0.503792464733124,0.107092209160328,0.0,160.31867980957,16.0,0.0,0.0,0.0,0.208259657025337,91.6969985961914,0.215010657906532,1.57000005245209,0.0,0.0,5.92793464660645,56.0203437805176,0.0,0.0,0.0,0.938923418521881,0.0,0.0,0.0,0.0988028720021248,0.681486070156097,38.66,0.0,0.0,-0.0633709132671356,0.0,6.0,0.0,0.0,1.0,0.323729395866394,0.0365481041371822,0.0,0.0,0.400000005960464,-0.0186936315149069,2.14593195915222,0.0258414056152105,-0.00326011050492525,0.0,0.0,2.87437987327576,0.0,0.0,24.0,98.4668426513672,0.0,1.0,0.0,0.666666686534882,-46.775146484375,0.0,0.0,0.0,0.0,0.0,0.0,-12.753794670105,6.83800363540649,16.0168704986572,6.0,1.0,0.0,12.5525560379028,3.86287760734558,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.50732326507568,210.677688598633,3.0,11.9989995956421,0.0,26.585,100.079177856445,0.0,0.0,0.0,1.16171479225159,3.0,0.0,0.40824830532074,7.98872900009155,0.0,0.0,0.0,0.0,0.455862015485764,0.0,0.0,25.7915000915527,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,73.6143493652344,0.0,0.0,4.72608804702759,1.20200002193451,-79.1223220825195,9.0,-16.4576587677002,0.0,4.16992521286011,0.0,0.0,12.0,0.0,0.0,0.0,7.3284273147583,0.0,0.0,9.0,4.24264049530029,36.0,11.5848588943481,0.0,0.0,0.0,4.0,2.91421365737915,0.0948595255613327,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.534198999404907,1.5,2.5574369430542,0.0,0.0,3.27932834625244,0.924266219139099,251.860996246338,40.4599990844727,0.0,-0.395963549613953,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,98.9245147705078,0.0,15.0714139938354,0.0,252.039993286133,0.0,420.592498779297,0.0,0.0,58.4774856567383,0.0,0.480742543935776,0.0,0.0,48.0,0.0,-0.516712665557861,0.0,0.0,-0.107477635145187,0.0,0.0,0.0,13.5120697021484,0.0,0.25,0.0,0.0,0.0,0.52456659078598,0.0,0.0,292.389099121094,0.0,0.533599972724915,0.0,0.7472,0.0,88.0,0.0,4.0,79.5120010375977,0.0,85.4612503051758,0.0,9.0,4.0,6.42537784576416,0.0,3.92000007629395,0.70710676908493,0.0,0.0,2.0,9.0,2.0,0.125,2.0,3.92,0.0,0.0,0.0,8.15077590942383,2.0,0.0,0.0,0.0,23.1719303131104,0.0,0.0,0.252801090478897,2.0,4.82412958145142,0.0,97.0651168823242,0.549701929092407,0.0,2.0,3.20495796203613,0.357098281383514,19.9695358276367,1.68767786026001,0.5,3.6167619228363,0.0,21.9695358276367,2.12132024765015,0.0,0.0,1.89259576797485,0.0,47.9086036682129,602.619079589844,8.0,2.62132024765015,0.0,81.4804611206055,0.0,0.0,622.653137207031,2.0,4.0,1.19923341274261,0.253747582435608,0.0,749.134826660156,19.0,0.0,0.0,0.0,0.0418655835092068,653.450317382812,0.195151627063751,1.57000005245209,0.0,0.0,7.33345937728882,225.708770751953,2.0,0.0,2.0,0.747198879718781,0.0,0.0,0.0,0.238225370645523,0.519257485866547,40.46,0.0,0.0,-0.0544596798717976,0.0,8.0,0.0,0.0,0.0,0.55810934305191,0.0673163533210754,0.0,0.0,0.5,-0.313291847705841,0.284728974103928,0.041961282491684,0.181322500109673,0.0,0.0,1.83917653560638,0.0,0.0,36.0,188.121109008789,0.0,0.0,0.0,1.0,-202.196701049805,0.0,0.0,0.0,2.0,0.0,3.0,-42.0574645996094,11.2255029678345,78.91943359375,8.0,0.0,0.0,15.7818927764893,5.13741302490234,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.10343742370605,203.192520141602,0.0,11.9988565444946,0.0,44.1926,218.395782470703,0.0,2.0,2.0,1.60846745967865,3.0,0.0,0.70710676908493,16.4200210571289,0.0,0.0,0.125,0.0,0.367468804121017,0.0,1.0,43.7966995239258,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,51.0885276794434,0.0,0.0,2.52378535270691,1.98599994182587,-6.72996425628662,4.0,-3.36498212814331,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,4.0,1.91421353816986,10.0,42.0889625549316,0.0,0.0,0.0,0.0,1.0,0.128251567482948,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.576107323169708,0.0,0.0,0.0,0.0,0.0,0.566563844680786,94.9279975891113,0.0,0.0,-0.128214880824089,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-71.7892532348633,0.0,3.01999998092651,0.0,37.644344329834,0.0,0.0,18.822172164917,0.0,0.625608503818512,0.0,0.0,14.0,0.0,-0.0824122950434685,0.0,0.0,-0.0412061475217342,0.0,0.0,0.0,0.839999973773956,0.0,0.0,0.0,0.0,0.0,0.568693161010742,0.0,0.0,285.765869140625,0.0,0.971199989318848,2.0,1.3824,0.0,10.0,0.0,0.0,30.5736083984375,0.0,4.02750492095947,0.0,4.0,3.0,2.01375246047974,0.0,3.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,3.26778674125671,4.0,0.0,0.0,0.0,7.88000011444092,0.0,0.0,0.0,0.0,1.38389337062836,0.0,19.4255065917969,0.965290248394012,0.0,0.0,0.566946685314178,9.49126821581103e-09,6.90347480773926,2.39539232893549e-08,0.0,0.321428567171097,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,8.71275329589844,120.742179870605,3.0,0.0,0.0,0.0,0.0,0.0,95.7451095581055,0.0,0.0,5.33969188309946e-11,2.11574716080243e-11,0.0,58.8698501586914,4.0,0.0,0.0,0.0,0.5,23.4958324432373,0.5,1.46000003814697,0.0,0.0,6.05893220040343e-08,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0173531658947468,0.374391496181488,0.0,0.0,0.0,-0.0043382914736867,0.0,3.0,0.0,0.0,0.0,0.0493191219866276,-0.00867658294737339,0.0,0.0,0.333333343267441,0.0043382914736867,0.94322943687439,0.0246595609933138,0.0,0.0,0.0,2.52378535270691,0.0,0.0,10.0,178.777572631836,0.0,0.0,0.0,0.5,-23.5506210327148,0.0,0.0,0.0,2.0,0.0,1.0,-11.7753105163574,6.08241701126099,34.9701538085938,3.0,0.0,0.0,2.52378535270691,11.1642713546753,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83736896514893,106.988311767578,2.0,11.998706817627,2.0,19.482,14.0937213897705,0.0,0.0,0.0,2.11009073257446,2.0,0.0,0.0,7.04686069488525,0.0,0.0,0.0,0.0,0.5,0.0,0.0,20.1837997436523,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.0,302.698669433594,0.0,0.0,15.7575168609619,-3.09400010108948,-589.025573730469,3.0,-45.3110694885254,0.0,5.58496236801147,0.0,0.0,38.0,0.0,0.0,0.0,18.0685501098633,2.0,0.0,24.0,11.0912427902222,124.0,5.4997181892395,0.0,0.0,0.0,5.0,11.3438882827759,0.416929841041565,0.0,1.0,0.0,0.0,0.0,0.0,7.9840874671936,0.0,0.0,0.0,0.0,0.560017168521881,6.15186405181885,1.24337410926819,0.0,5.14406204223633,1.37565720081329,0.83555680513382,354.602990150452,80.6699981689453,3.12564563751221,-0.35851177573204,1.51420867443085,0.0,0.0,2.19868588447571,1.0,10.0,0.0,0.0,0.0,1.0,0.0,151.874984741211,0.0,-217.842864990234,0.0,472.100006103516,0.0,1316.87451171875,0.0,0.0,95.0466232299805,0.0,0.660950601100922,0.0,12.0,465.0,0.0481125228106976,-1.28615295886993,0.0,0.0817336365580559,-0.0989379212260246,0.0,6.0,0.0,15.8114490509033,0.0,1.62865054607391,0.0,0.0,1.0,0.320633500814438,0.730296730995178,0.0,524.863342285156,0.0,-0.986199975013733,0.0,3.946,1.0,1421.0,0.0,1.0,155.276062011719,0.0,302.153869628906,0.0,20.3136005401611,12.0,19.0106220245361,0.0,8.13148307800293,3.05568814277649,6.0,0.0,4.0,20.3136,5.25,0.288675129413605,3.0,8.13148283418554,0.0,0.878584921360016,0.0,12.2593088150024,5.25,0.144337564706802,6.48384094238281,0.0,38.2685508728027,0.0,1.50699305534363,0.224422037601471,0.0,6.53469562530518,1.0,40.4512176513672,0.406718194484711,0.0,1.0,4.89344024658203,0.161387354135513,31.2985782623291,2.54306387901306,0.2,3.17750811576843,0.0,51.6930084228516,5.11621618270874,0.0,0.0,2.01516962051392,0.0,52.8098297119141,1216.50219726562,25.0,6.55718564987183,1.30798602104187,49.9362373352051,9.29257202148438,0.0,1424.49877929688,0.0,5.0,0.920660376548767,0.0584267415106297,0.613401293754578,1982.07556152344,31.0,0.0,0.0,0.331163734197617,0.33513942360878,2007.41613769531,0.214147239923477,1.89999997615814,0.0,0.0,44.9236068725586,1684.88427734375,2.0,0.0,0.0,0.775577962398529,12.0,0.0,0.0,0.671149611473083,0.339049398899078,95.18,0.136082768440247,0.0,-0.316678464412689,0.0,25.0,0.0,0.0,1.0,0.659761011600494,0.0776693597435951,0.0,0.276854544878006,0.5,0.0330509319901466,0.972590446472168,0.0415101982653141,-0.3865966796875,0.0,0.0,12.2937927246094,0.0,0.0,124.0,447.290588378906,0.0,3.0,0.0,1.0,-870.388977050781,0.0,0.0,0.0,4.0,0.0,4.52188587188721,-66.9550857543945,9.57289028167725,34.9688529968262,25.0,14.4383792877197,0.0,89.4645614624023,0.0,1.0,1.0,0.0,1.46579539775848,0.0,0.0,0.0,12.0,0.0,3.6125431060791,229.447723388672,19.0,11.9974088668823,0.0,76.809,446.485534667969,0.0,1.0,1.0,1.28736889362335,0.0,0.0,0.727733850479126,28.0915412902832,0.0,0.0,0.0134987309575081,0.116858467459679,0.168365985155106,3.0,0.0,39.0512008666992,0.00449957698583603,0.0,0.0,11.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,124.558387756348,0.0,0.0,5.68488311767578,4.27799987792969,-93.8672637939453,0.0,-15.6445436477661,0.0,4.58496236801147,0.0,0.0,21.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,12.0,5.46410179138184,60.0,9.38847541809082,0.0,0.0,0.0,0.0,5.154700756073,0.167216703295708,0.0,0.0,0.0,0.0,0.0,0.0,4.97606754302979,0.0,0.0,0.0,0.0,0.465662807226181,2.87293410301208,2.77899146080017,0.0,1.65868926048279,3.65978360176086,0.374626159667969,284.783992767334,0.0,0.829344630241394,-0.167001381516457,4.78164720535278,0.0,0.0,0.222222223877907,0.0,6.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,-305.780151367188,0.0,12.0600004196167,0.0,278.167297363281,0.0,0.0,46.3612174987793,0.0,0.914204061031342,0.0,6.0,102.0,0.015625,-0.688944637775421,0.0,0.106302507221699,-0.11482410877943,0.0,6.0,0.0,2.51999998092651,0.0,0.0,0.0,0.0,0.0,0.455987989902496,0.0,0.0,369.117736816406,0.0,3.61560010910034,0.0,5.607,0.0,174.0,0.0,0.0,11.6895122528076,0.0,8.80922222137451,0.0,10.0833330154419,5.0,1.46820378303528,0.0,3.3950617313385,1.15470051765442,0.0,0.0,0.0,10.0833333333333,1.5625,0.0,0.0,3.39506172839506,0.0,0.666666686534882,0.0,9.80336093902588,1.5625,0.0,9.12546539306641,0.0,23.6399993896484,0.0,0.0,0.0,0.0,4.90168046951294,0.0,58.2765197753906,0.4656662940979,0.0,0.0,4.15168046951294,0.499994963407516,23.7104244232178,2.8424129486084,0.0,4.0044116973877,0.0,41.4208488464355,3.64273452758789,0.0,0.0,2.00220584869385,0.0,90.6973724365234,1112.02917480469,12.0,4.97606754302979,1.00110292434692,69.986946105957,7.01965713500977,0.0,1287.06384277344,0.0,0.0,6.83276057955595e-09,1.20191745445197e-09,0.45367643237114,1797.39135742188,12.0,0.0,0.0,0.120535716414452,0.125003784894943,1744.31628417969,0.16666667163372,1.46000003814697,0.0,0.0,8.07947444915771,845.620544433594,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.189304560422897,0.0857959091663361,0.0,0.0370370373129845,0.0,-3.46944695195361e-18,0.0,12.0,0.0,0.0,0.0,0.0646558403968811,-0.0946522802114487,0.0,0.222222223877907,0.200000002980232,-0.0473261401057243,13.0725631713867,0.0107759730890393,3.46944695195361e-18,0.0,0.0,2.84247040748596,0.0,0.0,60.0,337.448944091797,0.0,0.0,0.0,0.25,-254.301681518555,0.0,0.0,0.0,6.0,0.0,0.0,-42.3836135864258,11.3837738037109,34.9739570617676,12.0,0.0,0.0,13.7643575668335,0.74952620267868,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,7.47172689437866,31.6687927246094,6.0,11.9985628128052,0.0,56.502,23.8656177520752,0.0,0.0,0.0,1.38731706142426,0.0,0.0,0.85042005777359,3.97760272026062,0.0,0.0,0.0,0.482142865657806,0.16666667163372,0.0,0.0,59.2529983520508,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,131.486068725586,0.0,0.0,7.19719362258911,3.94099998474121,-127.949371337891,2.0,-17.8954734802246,0.0,4.70043992996216,0.0,0.0,23.0,0.0,0.0,0.0,10.1712083816528,0.0,0.0,13.0,6.00210618972778,64.0,5.12202215194702,0.0,0.0,0.0,1.0,5.36768674850464,0.172318279743195,0.0,0.0,0.0,0.0,1.78549027442932,1.0,5.13947534561157,0.0,0.0,0.0,0.0,0.527637362480164,3.43868207931519,2.32791471481323,0.0,1.98532402515411,3.11297369003296,0.70567911863327,277.340992927551,9.22999954223633,1.01792728900909,-0.344554662704468,3.9619312286377,0.0,0.0,0.34362655878067,0.0,6.0,0.0,0.0,0.0,5.0,0.0,14.4672632217407,0.0,-180.618698120117,0.0,100.059997558594,0.0,418.813507080078,0.0,0.0,51.4839744567871,0.0,0.709831357002258,0.0,6.0,117.0,0.015625,-0.690738379955292,0.0,0.0949643030762672,-0.0966092273592949,0.0,6.0,0.0,7.29562091827393,0.0,0.0,0.0,0.0,0.0,0.315469592809677,0.0,0.0,415.9228515625,0.0,2.74830007553101,0.0,4.9622,0.0,220.0,0.0,0.0,53.7495727539062,0.0,52.3038177490234,0.0,11.0769233703613,6.0,4.26272106170654,0.0,4.02216053009033,1.09833323955536,0.0,0.0,1.0,11.0769230769231,1.77514791488647,0.0,1.0,4.02216066481994,0.0,0.601579308509827,0.0,10.0777149200439,1.77514792899408,0.0,9.12546539306641,0.0,26.0223789215088,0.0,0.0,0.0336143039166927,0.0,4.947105884552,0.0,52.3382377624512,0.379630118608475,0.0,0.0,3.99298191070557,0.311997026205063,23.4228706359863,2.24550294876099,0.0769230769230769,3.61572241783142,0.0,39.1815567016602,3.48826050758362,0.0,0.0,2.03931617736816,0.0,79.8965454101562,1081.01147460938,13.0,5.19171476364136,1.01965808868408,66.7092361450195,7.23896408081055,0.0,1252.58203125,0.0,1.0,0.207772135734558,0.028868492692709,0.462954044342041,1754.67395019531,16.0,0.0,0.0,0.136512726545334,0.244350865483284,1777.88549804688,0.135009005665779,1.57000005245209,0.0,0.0,12.1046905517578,1010.91735839844,0.0,0.0,0.0,0.966385722160339,6.0,0.0,0.0,0.315867394208908,0.290168613195419,9.23,0.0370370373129845,0.0,-0.0824853256344795,0.0,13.0,0.0,0.0,1.0,0.282363682985306,-0.122935317456722,0.0,0.211374327540398,0.333333343267441,-0.00238782679662108,7.5531530380249,0.0230124220252037,0.0232048593461514,0.0,0.0,4.74391841888428,0.0,0.0,64.0,305.50439453125,0.0,0.0,0.0,0.5,-297.286956787109,0.0,0.0,0.0,5.0,0.0,0.0,-41.5796585083008,11.2708101272583,34.9729766845703,13.0,0.0,0.0,21.515172958374,0.632631838321686,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.45521450042725,124.885704040527,7.0,11.9985513687134,0.0,58.044,121.52653503418,0.0,0.0,0.0,1.22273707389832,0.0,0.0,0.759714424610138,9.90431880950928,0.0,0.0,0.0,0.379292339086533,0.354042232036591,0.0,0.0,61.1803016662598,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,114.608436584473,0.0,0.0,9.62300968170166,-3.41100001335144,-304.036773681641,18.0,-36.1918258666992,0.0,5.16992521286011,0.0,0.0,26.0,0.0,0.0,0.0,14.2925291061401,0.0,0.0,18.0,8.38264656066895,78.0,5.22699594497681,0.0,0.0,0.31622776389122,8.0,6.87061214447021,0.236468508839607,0.333333343267441,0.0,0.0,0.0,1.13216090202332,1.0,5.92870044708252,0.0,1.41421353816986,0.0,0.0,0.536674797534943,3.18461728096008,0.906187057495117,0.0,1.81755936145782,0.80254328250885,0.842244505882263,250.101994514465,163.25,1.01757073402405,-0.418066412210464,0.765779078006744,0.0,0.0,0.487589716911316,0.0,0.0,1.0,0.0,0.0,0.0,4.0,253.347473144531,0.0,112.649726867676,0.0,718.099975585938,0.0,1428.26452636719,0.0,0.0,101.700988769531,0.0,0.395383298397064,1.0,0.0,251.0,0.0,-1.04888486862183,2.0,0.0,-0.124856807291508,0.0,0.0,4.0,20.2941055297852,0.0,3.90926790237427,0.0,0.0,0.0,0.543184518814087,0.0,0.0,285.045196533203,0.0,-1.90499997138977,0.0,-2.8439,1.0,645.0,0.0,1.0,175.258224487305,0.0,464.930358886719,0.0,18.0,10.0,18.5632400512695,0.0,8.99173545837402,1.25867366790771,0.0,0.0,10.0,18.0,5.68047332763672,0.0,10.0,8.99173553719008,0.0,0.510085582733154,0.0,9.48806381225586,5.68047337278106,0.0,4.83240985870361,0.0,32.9958953857422,0.0,0.0,0.470562636852264,5.0,4.82691526412964,1.0,24.5012474060059,0.519884288311005,0.0,5.0,3.39213800430298,0.213225990533829,20.5707473754883,2.05187582969666,0.470588235294118,2.09698867797852,0.0,27.3418636322021,3.51761436462402,0.0,0.0,0.978321194648743,0.0,34.495361328125,746.938659667969,17.0,4.11831283569336,0.486869305372238,30.858377456665,4.85045528411865,0.0,820.116760253906,0.0,8.0,1.47960102558136,0.153756573796272,0.21563608944416,1026.7890625,33.0,0.0,0.0,0.0790456384420395,0.224763065576553,1072.81555175781,0.0891048386693001,1.24000000953674,0.0,0.0,24.5480670928955,922.999877929688,8.0,0.0,5.0,0.529437363147736,0.0,0.0,0.0,0.748675048351288,0.604616701602936,163.25,0.0,1.0,-0.212614670395851,0.0,17.0,0.0,1.0,0.0,1.60394561290741,-0.118912316858768,0.0,0.0,0.5,-0.0366232059895992,3.62902498245239,0.0640406161546707,-0.0994823426008224,0.0,0.0,6.09153318405151,0.0,0.0,78.0,212.871475219727,0.0,2.0,0.0,1.0,-564.7119140625,0.0,0.0,0.0,0.0,0.0,0.200000002980232,-67.2219924926758,9.061354637146,16.0016536712646,17.0,3.96671056747437,0.0,52.6647148132324,0.0504400841891766,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.26925539970398,325.521209716797,6.0,11.9962921142578,0.0,58.58,863.552551269531,0.0,5.0,5.0,1.59974360466003,6.0,0.0,0.508329510688782,34.4790000915527,0.0,0.0,0.0,0.0916609987616539,0.148254826664925,0.0,0.0,57.6123008728027,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.0,57.4748954772949,0.0,0.0,10.6080150604248,1.21399998664856,-52.7882995605469,0.0,-7.26888084411621,0.0,4.80735492706299,1.0,0.0,21.0,0.0,0.0,0.0,9.54360580444336,2.0,0.0,14.0,6.84333658218384,78.0,7.55040788650513,0.0,0.0,0.0,0.0,6.28625202178955,0.143710494041443,0.0,0.0,0.0,0.0,0.0,0.0,5.43360376358032,0.0,0.0,0.0,0.0,0.57852029800415,4.78612565994263,0.733114063739777,0.0,4.15251350402832,1.04772436618805,0.828230440616608,174.13799571991,39.1599998474121,2.7225456237793,-0.308807671070099,1.22619199752808,0.0,0.0,1.9376163482666,0.0,10.0,0.0,0.0,1.0,0.0,0.0,43.9995498657227,0.0,128.616134643555,0.0,443.019989013672,0.0,376.0126953125,0.0,0.0255155190825462,37.7929992675781,0.0,0.342919439077377,0.0,15.0,166.0,0.110759600996971,-0.314957231283188,0.0,0.144879311323166,-0.0433692075312138,0.0,1.0,0.0,11.0948629379272,0.0,0.0,0.0,0.0,0.0,0.175745010375977,0.0,0.0,365.395935058594,0.0,0.171200007200241,0.0,3.1682,0.0,272.0,0.0,0.0,110.129760742188,0.0,101.149604797363,0.0,9.2421875,7.0,8.20340251922607,0.0,3.53875231742859,0.894173979759216,7.0,0.0,1.0,9.2421875,1.546875,0.0,2.0,3.53875236294896,0.0,0.191638320684433,0.0,7.52705049514771,1.546875,0.0,5.29611921310425,0.0,29.023136138916,0.0,0.0,0.107474446296692,1.0,4.51230764389038,0.0,15.1344566345215,0.529217481613159,0.0,0.0,3.35381817817688,0.222282215952873,16.8303699493408,2.35797309875488,0.0,2.40076661109924,0.0,24.660737991333,2.1363730430603,0.0,0.0,1.74369370937347,0.0,22.660737991333,896.334106445312,16.0,3.67258810997009,1.21795058250427,15.9965543746948,5.36710071563721,0.0,1072.50122070312,0.0,0.0,0.00616526231169701,0.000581189058721066,0.632470607757568,1547.80065917969,23.0,0.0,0.0,0.369414508342743,0.332852452993393,1362.1806640625,0.135117962956429,2.55999994277954,0.0,0.0,19.5042018890381,921.849243164062,1.0,0.0,0.0,0.892525553703308,13.0,0.0785674229264259,0.0,0.132152855396271,0.6570805311203,39.16,0.37359693646431,0.0,-0.0544534772634506,0.0,16.0,0.0,0.0,0.0,0.60350114107132,-0.00991464219987392,0.0,0.648104131221771,0.428571432828903,0.00154885556548834,0.0293094404041767,0.0489449575543404,-0.0235678181052208,0.0,0.0,8.24387645721436,0.0,0.0,78.0,140.389663696289,0.0,0.0,0.0,0.75,-128.94206237793,0.0,0.0,0.0,0.0,0.0,7.17539262771606,-17.7551574707031,9.73057842254639,15.9949178695679,16.0,14.3335838317871,0.0,30.2320613861084,4.00238609313965,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.80692338943481,269.005798339844,14.0,11.8500003814697,0.0,58.1324,247.07063293457,0.0,1.0,0.0,1.28348278999329,0.0,1.0,0.358413755893707,20.0378437042236,0.0,0.0,0.0,0.0548540242016315,0.336024343967438,0.0,0.0,63.2957000732422,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,73.8821105957031,0.0,0.0,10.0246257781982,2.37599992752075,-72.4671630859375,2.0,-6.14615106582642,0.0,4.80735492706299,0.0,0.0,15.0,0.0,0.0,0.0,9.63998222351074,0.0,0.0,14.0,6.94948959350586,66.0,3.0726215839386,0.0,0.0,0.0,3.0,5.58542203903198,0.0988121852278709,1.0,0.0,0.0,0.0,0.0,0.0,4.43265295028687,0.0,0.0,0.0,0.0,0.620722591876984,3.42303419113159,0.27578341960907,0.0,2.70790815353394,0.304558366537094,0.343169569969177,172.14599609375,24.0599994659424,1.28445708751678,-0.222967281937599,0.280080646276474,0.0,0.0,0.870790839195251,0.0,12.0,0.0,0.0,0.0,0.0,0.0,27.0962371826172,0.0,95.1790618896484,0.0,547.02001953125,0.0,426.595855712891,0.0,0.0,32.5648574829102,0.0,0.390579998493195,0.0,12.0,212.0,0.0641500279307365,-0.38309982419014,0.0,0.0320750139653683,-0.0324918106198311,0.0,2.0,0.0,13.118483543396,0.0,0.0,0.0,0.0,0.0,0.488373965024948,0.0,0.0,407.829071044922,0.0,1.07239997386932,0.0,3.1256,0.0,343.0,0.0,0.0,115.277900695801,0.0,113.070159912109,0.0,10.5155553817749,9.0,8.01712989807129,0.0,5.77777767181396,0.40824830532074,10.0,0.0,2.0,10.5155555555556,3.59183669090271,0.0,2.0,5.77777777777778,0.0,0.0,0.0,7.77350282669067,3.59183673469388,0.0,0.333333343267441,0.0,31.3215160369873,0.0,0.0,0.0623008981347084,2.0,4.57136726379395,0.0,14.7199764251709,0.535768985748291,0.0,2.0,2.98205089569092,0.200350567698479,15.6923589706421,2.00843954086304,0.2,1.89875328540802,0.0,18.9971122741699,0.866025388240814,0.0,0.0,1.18730998039246,0.0,16.3294811248779,777.114624023438,15.0,1.18728744983673,0.758903026580811,10.9971113204956,1.33742988109589,0.0,848.119384765625,0.0,3.0,1.45728206634521,0.145370215177536,0.264043152332306,1019.50439453125,26.0,0.0,0.0,0.143186122179031,0.240709409117699,855.850769042969,0.15037402510643,2.55999994277954,0.0,0.0,25.6582012176514,586.114501953125,2.0,0.0,0.0,0.93769907951355,12.0,0.0,0.0,0.0307658463716507,0.609420001506805,24.06,0.20412415266037,0.0,2.0498780941125e-05,0.0,15.0,0.0,0.0,0.0,0.597748756408691,-0.0190107207745314,0.0,0.144337564706802,0.444444447755814,-0.00110895384568721,1.15004181861877,0.0423827916383743,0.00349704502150416,0.0,0.0,6.55890464782715,0.0,0.0,66.0,169.873107910156,0.0,0.0,0.0,0.800000011920929,-166.61979675293,0.0,0.0,2.0,0.0,0.0,12.7378730773926,-14.1315097808838,8.66844177246094,14.0040864944458,15.0,7.16293048858643,0.0,54.8798408508301,1.80966019630432,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,6.54538106918335,265.052185058594,14.0,11.8500003814697,0.0,60.1294,259.976043701172,0.0,2.0,0.0,1.6448655128479,0.0,0.0,0.16666667163372,18.4333477020264,0.0,0.0,0.0,0.0,0.226301282644272,0.0,0.0,67.1669998168945,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.0,211.621566772461,0.0,0.0,7.26694965362549,1.2849999666214,-430.46875,3.0,-41.3493461608887,0.0,5.24792766571045,0.0,0.0,46.0,0.0,0.0,0.0,14.9641017913818,0.0,0.0,19.0,8.45213508605957,112.0,5.1333270072937,0.0,4.0,0.0,2.0,9.30733489990234,0.267359584569931,0.0,2.0,0.0,0.0,0.0,0.0,8.54344654083252,0.0,0.0,0.0,0.0,0.411145627498627,7.15808343887329,8.7282886505127,0.0,5.76642847061157,14.6585521697998,0.737203598022461,384.812990188599,74.5999984741211,3.09830212593079,-0.332215249538422,22.8885707855225,0.0,0.0,1.31312894821167,3.0,2.0,0.0,2.38110160827637,0.0,6.0,1.0,215.734909057617,0.0,-347.869842529297,0.0,234.100006103516,0.0,1016.02758789062,0.0,0.0729166641831398,97.7767486572266,0.0,0.848227441310883,0.0,0.0,188.0,0.54183828830719,-1.72541677951813,0.0,1.89923989772797,-0.165737599134445,0.0,0.0,2.0,8.80882835388184,0.0,1.62865054607391,0.0,0.0,0.0,0.386767625808716,0.0,0.0,283.751647949219,0.0,2.4423999786377,0.0,0.5641,2.0,540.0,0.0,0.0,37.8652610778809,0.0,77.0233917236328,0.0,15.3900003433228,6.0,7.48882484436035,0.0,4.01388883590698,3.01980042457581,0.0,0.0,2.0,15.39,1.36979782581329,0.291666656732559,4.0,4.01388888888889,0.0,2.50982856750488,0.0,13.168984413147,1.36979785969084,0.857122421264648,7.18623638153076,0.0,34.7951736450195,0.0,9.59415340423584,0.431913316249847,0.0,6.99517583847046,4.0,68.374397277832,0.534965038299561,0.0,2.0,7.53335857391357,0.334731340408325,33.0387916564941,2.43247580528259,0.1,7.72673320770264,0.0,73.9143829345703,9.0721492767334,0.0,0.0,5.53736019134521,0.0,145.584228515625,2100.45629882812,20.0,16.669075012207,3.75348925590515,129.548065185547,29.0289497375488,0.0,2755.24291992188,0.0,2.0,1.41030502319336,0.194071114063263,2.00239324569702,4812.90283203125,23.0,0.0,0.0,0.71689248085022,0.103398159146309,4915.38671875,0.13060587644577,1.35000002384186,0.0,0.0,16.5888633728027,2932.30615234375,4.0,0.0,0.0,0.568086683750153,0.0,0.0833333358168602,0.0,0.657990097999573,0.15177258849144,80.26,0.588782012462616,0.0,-0.121664300560951,0.0,20.0,0.0,0.0,0.0,0.308727294206619,0.114036560058594,0.0,2.0444324016571,0.333333343267441,-0.171507894992828,5.96531772613525,0.0300169140100479,-0.719654262065887,0.0,0.0,3.42416882514954,0.0,0.0,112.0,423.678192138672,0.0,2.0,0.0,0.5,-861.822448730469,0.0,0.0,0.0,6.0,0.0,0.0,-82.7836990356445,15.1798362731934,34.9739608764648,20.0,0.0,0.0,35.6025390625,1.15417337417603,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.2109375,75.8083648681641,3.0,11.9985370635986,0.0,68.704,154.205139160156,0.0,2.0,2.0,1.33287823200226,0.0,0.0,2.56434440612793,14.9930458068848,0.0,0.0,0.324377715587616,2.61752843856812,0.162827834486961,0.0,0.0,71.7750015258789,1.0214809179306,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,28.0900707244873,0.0,0.0,5.53560066223145,0.694000005722046,-17.6327533721924,6.0,-5.73629808425903,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,4.99156379699707,0.0,0.25,6.0,2.77005553245544,20.0,8.41440582275391,0.0,0.0,1.15470051765442,2.0,2.18252205848694,0.336067348718643,0.0,0.0,0.0,0.0,1.15470051765442,1.0,0.866025388240814,0.0,0.0,0.0,0.0,0.624037981033325,0.577350258827209,0.0481125228106976,0.0,0.0,0.0340206921100616,0.983563959598541,80.0419979095459,26.2999992370605,0.0,-0.339034646749496,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.0442123413086,0.0,130.044448852539,0.0,91.0199966430664,0.0,195.097671508789,0.0,0.0,30.8702507019043,0.0,0.29079258441925,0.0,0.0,31.0,0.0,-0.182536885142326,0.0,0.0,-0.0593830123543739,0.0,0.0,0.0,9.43324184417725,0.0,0.0,0.0,0.0,0.0,0.16668339073658,0.5,0.0,243.75846862793,0.0,0.10530000180006,0.0,0.693,3.0,32.0,0.0,1.0,68.5082321166992,0.0,43.0041236877441,0.0,6.0,4.0,3.85825872421265,0.0,3.20000004768372,0.40824830532074,0.0,0.0,2.0,6.0,5.33333349227905,0.0,2.0,3.2,0.0,0.0,0.0,3.60095357894897,5.33333333333333,0.0,0.0,0.0,12.6447582244873,0.0,0.0,0.215713113546371,0.0,1.55219888687134,1.0,7.54893827438354,0.413991302251816,0.0,0.0,0.776099443435669,0.153812497854233,5.99627590179443,0.851444602012634,0.4,0.249296993017197,0.0,6.77074480056763,0.288675129413605,1.0,0.0,0.117354027926922,0.0,3.33209204673767,146.111511230469,5.0,0.288675129413605,0.0,2.33209204673767,0.0,0.0,129.773406982422,0.0,2.0,0.13107393682003,0.0236783586442471,0.0,118.43172454834,12.0,0.0,0.0,0.0,0.366881847381592,70.2119369506836,0.418607264757156,1.67999994754791,0.0,0.0,4.58508968353271,38.9798126220703,2.0,0.0,0.0,0.784286856651306,0.0,0.0,0.0,0.249892115592957,0.70920741558075,26.3,0.0,0.0,-0.149724051356316,0.0,5.0,0.0,1.0,1.0,0.44518506526947,0.0409824810922146,0.0,0.0,0.5,-0.0115832202136517,0.0110880900174379,0.0399412661790848,-0.00462126126512885,0.0,0.0,4.55308198928833,0.0,0.0,20.0,90.3791122436523,0.0,1.0,0.0,1.0,-56.7329559326172,0.0,0.0,0.0,0.0,0.0,0.0,-18.4563980102539,5.5402684211731,16.0060234069824,5.0,0.5,0.0,10.6288242340088,3.30432319641113,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58210253715515,220.423568725586,5.0,11.988787651062,0.0,21.963,138.364715576172,0.0,0.0,0.0,1.20471274852753,2.0,0.0,0.0833333358168602,12.4138526916504,0.0,0.0,0.0,0.0,0.456663727760315,0.0,0.0,21.1049995422363,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.0,100.029243469238,0.0,0.0,15.080020904541,-0.734000027179718,-153.786468505859,4.0,-15.5537137985229,0.0,5.24792766571045,1.0,0.0,27.0,0.0,0.0,0.0,14.0436058044434,0.0,0.25,19.0,8.86501026153564,98.0,4.16003513336182,0.0,0.0,1.73987793922424,3.0,8.93297672271729,0.24744288623333,1.5,0.0,0.0,0.0,2.90183520317078,2.0,6.21194410324097,0.0,0.0,0.0,0.0,0.545163571834564,5.23253726959229,1.23224484920502,0.0,3.46826529502869,1.48014712333679,0.612441122531891,264.224996566772,106.349998474121,2.79305267333984,-0.302525997161865,1.45091581344604,0.0,0.0,1.05802440643311,0.0,9.0,0.0,0.0,1.0,0.0,0.0,129.334045410156,0.0,134.380294799805,1.0,814.070007324219,0.0,798.668090820312,0.0,0.0,51.2046813964844,0.0,0.370660722255707,0.0,12.0,306.0,0.0422115363180637,-0.569859385490417,0.0,0.0762082859873772,-0.0576346553862095,0.0,5.0,0.0,24.4208984375,0.0,0.5,0.0,0.0,0.0,0.360217571258545,0.0,0.0,390.153564453125,0.0,-1.01160001754761,0.0,2.5572,0.0,722.0,0.0,2.0,169.838150024414,0.0,261.111724853516,0.412740916013718,15.3900003433228,10.0,11.0464839935303,0.0,6.18549346923828,2.26496386528015,5.0,0.0,6.0,15.39,4.23140478134155,0.20412415266037,6.0,6.18549346016647,0.0,0.348461717367172,0.0,11.0421352386475,4.23140495867769,0.102062076330185,2.60639142990112,0.0,39.3591003417969,0.0,0.0,0.248964637517929,2.0,6.40692186355591,0.0,28.1166439056396,0.480393022298813,0.0,1.0,5.09433889389038,0.213030144572258,29.893159866333,3.21249914169312,0.15,3.15368890762329,0.0,38.7982025146484,3.43296551704407,0.0,0.0,2.12812280654907,0.0,37.8885307312012,1372.60510253906,20.0,5.32456398010254,1.27753162384033,34.2134399414062,6.08337831497192,0.0,1568.55883789062,0.0,3.0,1.29232537746429,0.0856978446245193,0.815415441989899,2181.29443359375,33.0,0.0,0.0,0.335400491952896,0.275954008102417,2038.53979492188,0.160878926515579,2.00999999046326,0.0,0.0,51.7910003662109,1713.87609863281,6.0,0.0,0.0,0.751035332679749,12.0,0.0,0.0,0.347420930862427,0.629339277744293,106.35,0.151374712586403,0.0,-0.224305689334869,0.0,20.0,0.0,0.0,0.0,0.967555642127991,0.152023047208786,0.0,0.309195280075073,0.5,-0.183246836066246,1.02333450317383,0.040933009237051,0.144401669502258,0.0,2.0,10.5751972198486,0.0,0.0,98.0,192.553665161133,0.0,2.0,0.0,1.0,-296.034912109375,0.0,0.0,1.0,0.0,0.0,3.12415194511414,-29.9404888153076,11.4853992462158,31.9720726013184,20.0,7.8993673324585,0.0,110.774948120117,0.226426407694817,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,2.0,5.72628784179688,326.933959960938,17.0,11.8500003814697,0.0,73.2131,502.633209228516,0.0,2.0,0.0,1.3857741355896,0.0,0.0,0.870458662509918,21.2641906738281,0.0,0.0,0.0361295826733112,0.0830857455730438,0.196721315383911,0.0,0.0,78.3058013916016,0.0120431939139962,0.0,0.0,9.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0,81.311767578125,0.0,0.0,12.0485982894897,0.298000007867813,-99.6491546630859,0.0,-13.9861764907837,0.0,5.08746290206909,1.0,0.0,31.0,0.0,0.0,0.0,11.9911994934082,4.0,0.0,17.0,8.18154048919678,94.0,5.16758584976196,0.0,0.0,0.0,0.0,7.57633304595947,0.195505529642105,0.0,0.0,0.0,0.0,0.0,0.0,6.79351997375488,0.0,0.0,0.0,0.0,0.548050999641418,5.83452558517456,1.05785858631134,0.0,5.05256223678589,1.49037802219391,0.814218044281006,214.158994674683,60.1599998474121,3.33814358711243,-0.302582800388336,1.90745329856873,0.0,0.0,2.21820974349976,0.0,10.0,0.0,0.0,0.0,0.0,0.0,93.362434387207,0.0,72.2637405395508,0.0,512.030029296875,0.0,540.470520019531,0.0,0.0,51.8126945495605,0.0,0.418070822954178,0.0,12.0,224.0,0.0674590393900871,-0.512353897094727,0.0,0.114565081894398,-0.0719110146164894,0.0,5.0,0.0,11.0948629379272,0.0,0.200000002980232,0.0,0.0,0.0,0.314719349145889,0.0,0.0,347.650970458984,0.0,0.30009999871254,0.0,2.0442,0.0,452.0,0.0,0.0,113.181045532227,0.0,138.705581665039,0.0,12.055401802063,8.0,8.86391639709473,0.0,4.59183692932129,1.21790635585785,7.0,0.0,3.0,12.0554016620499,1.96000003814697,0.0,3.0,4.59183673469388,0.0,0.425380796194077,0.0,8.93529891967773,1.96,0.0,10.4148330688477,0.0,33.3451385498047,0.0,0.0,0.211699768900871,1.0,5.26230764389038,2.0,18.9089260101318,0.533125162124634,0.0,0.0,4.00885343551636,0.208202764391899,19.8303699493408,2.50855159759521,0.0,2.94919228553772,0.0,29.660737991333,3.28457951545715,0.0,0.0,2.11701822280884,0.0,33.9891052246094,1161.82775878906,19.0,5.63991785049438,1.51151514053345,29.6532897949219,9.08463096618652,0.0,1406.08703613281,0.0,0.0,0.149968490004539,0.0124469650909305,0.826553225517273,2061.103515625,26.0,0.0,0.0,0.472833603620529,0.334512710571289,2140.14892578125,0.158551320433617,2.67000007629395,0.0,0.0,25.3399143218994,1607.01538085938,3.0,0.0,0.0,0.788300216197968,12.0,0.0,0.0,0.264831691980362,0.581929206848145,60.16,0.188411757349968,0.0,-0.0788714662194252,0.0,19.0,0.0,0.0,0.0,0.713165521621704,-0.00414506532251835,0.0,0.421664476394653,0.5,0.00671388627961278,0.0900600105524063,0.0455745160579681,-0.147704586386681,0.0,0.0,9.3900785446167,0.0,0.0,94.0,184.37483215332,0.0,2.0,0.0,1.0,-225.954940795898,0.0,0.0,0.0,0.0,0.0,6.63059282302856,-31.7137222290039,10.0913963317871,15.9959230422974,19.0,17.832727432251,0.0,40.9210968017578,0.862616956233978,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.52396297454834,256.638580322266,17.0,11.8500003814697,0.0,64.1614,314.515563964844,0.0,1.0,0.0,1.39589548110962,0.0,0.0,0.486962258815765,20.0989723205566,0.0,0.0,0.0,0.100592233240604,0.246772617101669,0.0,0.0,71.2730026245117,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0,45.0614204406738,0.0,0.0,7.14360523223877,-0.155000001192093,-38.8377914428711,8.0,-6.88369464874268,0.0,4.0,1.0,0.0,6.0,0.0,0.0,0.0,6.40577745437622,0.0,0.16666667163372,8.0,3.80806040763855,28.0,10.4490261077881,0.0,0.0,3.18108296394348,4.0,2.68252205848694,0.121632628142834,0.0,0.0,0.0,0.0,0.0,0.0,1.56294882297516,0.0,0.0,0.0,0.0,0.455398291349411,1.12993609905243,0.149071201682091,0.0,0.288675129413605,0.148442402482033,0.719256699085236,100.079998016357,29.2600002288818,0.144337564706802,-0.29921618103981,0.0608580633997917,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,41.0272369384766,0.0,157.97233581543,0.0,305.019989013672,0.0,335.625091552734,0.0,0.0,35.7709159851074,0.0,0.297163426876068,1.0,0.0,61.0,0.0,-0.256120890378952,0.0,0.0,-0.0453954227268696,0.0,0.0,0.0,13.118483543396,0.0,0.0,0.0,0.0,0.0,0.391912877559662,0.0,0.0,348.380676269531,0.0,0.85589998960495,0.0,0.5341,2.0,75.0,0.0,2.0,106.577095031738,0.0,91.8572692871094,0.0,8.0,6.0,7.04578351974487,1.0,5.14285707473755,0.288675129413605,0.0,0.0,2.0,8.0,5.0,0.0,2.0,5.14285714285714,0.0,0.0,0.0,5.00769138336182,5.0,0.0,0.0,0.0,20.7615165710449,0.0,0.0,0.105357997119427,1.0,2.52364754676819,0.0,8.7199764251709,0.365532219409943,0.0,0.0,1.53125381469727,0.206919342279434,7.69235849380493,1.47815012931824,0.571428571428571,0.727216303348541,0.0,7.66474103927612,0.40824830532074,2.0,0.0,0.40618097782135,0.0,6.66474103927612,345.898284912109,7.0,0.55258584022522,0.105409257113934,5.33237028121948,0.288675129413605,0.0,328.680236816406,0.0,4.0,0.611565887928009,0.0856102555990219,0.0372678004205227,321.072082519531,20.0,0.0,0.0,0.0,0.280602812767029,254.176940917969,0.159336507320404,1.89999997615814,0.0,0.0,11.4651794433594,179.655151367188,2.0,0.0,0.0,0.894641995429993,0.0,0.0,0.0,0.0608960129320621,0.702836573123932,29.26,0.0,0.0,-0.0370728150010109,0.0,7.0,0.0,2.0,0.0,0.605764746665955,0.00703534949570894,0.0,0.0,0.5,3.09154274873435e-05,0.732564806938171,0.0464643388986588,-0.000503299583215266,0.0,0.0,5.05388927459717,0.0,0.0,28.0,115.717781066895,0.0,0.0,0.0,1.0,-99.7354965209961,0.0,0.0,0.0,0.0,0.0,2.94168281555176,-17.6773376464844,7.91100692749023,14.0040798187256,7.0,0.0,0.0,23.1774311065674,3.2428617477417,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.19157028198242,273.690124511719,2.0,11.789999961853,0.0,36.1544,235.889587402344,0.0,1.0,0.0,1.21284341812134,3.0,0.0,0.129099443554878,18.0935802459717,0.0,0.0,0.0,0.0,0.310662299394608,0.0,0.0,37.9009017944336,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0,96.8458404541016,0.0,0.0,13.7657499313354,2.82200002670288,-125.603698730469,0.0,-13.5188913345337,0.0,5.08746290206909,0.0,0.0,26.0,0.0,0.0,0.0,11.8280630111694,2.0,0.0,17.0,8.25401973724365,92.0,7.90067481994629,0.0,0.0,1.2141900062561,1.0,7.46725940704346,0.157773166894913,0.5,0.0,0.0,0.0,1.67081260681152,1.0,6.65260791778564,0.0,0.816496610641479,0.0,0.0,0.567598938941956,5.38661098480225,1.01941025257111,0.0,4.36996603012085,1.24023616313934,0.92533951997757,212.17099571228,,2.74220037460327,-0.278200656175613,1.33216655254364,0.0,0.0,2.03851056098938,0.0,7.0,0.0,0.0,2.0,0.0,0.0,82.8496856689453,0.0,137.135879516602,0.0,689.039978027344,0.0,666.605590820312,0.0,0.0279508493840694,53.7013778686523,0.0,0.366594523191452,1.0,12.0,260.0,0.121272623538971,-0.475452840328217,0.0,0.122438780963421,-0.0511736124753952,0.0,4.0,0.0,17.078483581543,0.0,0.0,0.0,0.0,0.0,0.312698125839233,0.0,0.0,431.1318359375,0.0,1.10889995098114,0.0,2.0479,2.0,504.0,0.0,0.0,167.331146240234,0.0,217.019256591797,0.70710676908493,12.055401802063,9.0,14.0826234817505,0.5,4.93827152252197,1.06423509120941,7.0,0.0,2.0,12.0554016620499,2.29072308540344,0.0,3.0,4.93827160493827,0.0,0.366024911403656,0.0,9.43587875366211,2.29072315558802,0.0,4.20685720443726,0.0,35.2815170288086,0.0,0.0,0.16119197010994,2.0,5.40294170379639,1.0,18.4399528503418,0.503483295440674,0.0,2.0,3.99037456512451,0.159985065460205,20.3294811248779,2.20231437683105,0.0526315789473684,2.90826559066772,0.0,29.2708778381348,2.91859745979309,0.0,0.0,1.91006326675415,0.0,28.0218410491943,1137.26000976562,19.0,4.43170309066772,1.25660073757172,20.5232849121094,6.00079965591431,0.0,1344.49487304688,0.0,1.0,0.549888730049133,0.0399461500346661,0.641829133033752,1904.68029785156,29.0,0.0,0.0,0.386049062013626,0.350051581859589,1751.86865234375,0.146045953035355,2.45000004768372,0.0,0.0,31.5225467681885,1277.12622070312,4.0,0.0,0.0,0.838808059692383,12.0,0.0785674229264259,0.0,0.212785378098488,0.633405447006226,57.46,0.438349395990372,0.0,-0.186243087053299,0.0,19.0,0.0,0.0,0.0,0.821491837501526,0.120791390538216,0.0,0.597037613391876,0.444444447755814,-0.0433683693408966,1.22965919971466,0.0533075332641602,0.0065618297085166,0.0,0.0,11.0135469436646,0.0,0.0,92.0,188.422805786133,0.0,0.0,0.0,0.800000011920929,-244.373962402344,0.0,0.0,1.0,0.0,0.0,8.56995296478271,-26.3022918701172,9.97917556762695,14.0061006546021,19.0,11.1945810317993,1.0,58.6260108947754,5.16287517547607,0.0,1.0,0.0,0.0,0.0,0.0,0.0,16.0,1.0,5.66262340545654,325.558685302734,16.0,11.8500003814697,0.0,66.3554,422.231628417969,0.0,2.0,0.0,1.38378036022186,0.0,0.0,0.454823195934296,27.3990859985352,0.0,0.0,0.0,0.102437242865562,0.214430093765259,0.0,0.0,70.9686965942383,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.0,114.758331298828,0.0,0.0,,2.30399990081787,-202.105255126953,6.0,-19.7512626647949,0.0,4.80735492706299,0.0,0.0,14.0,0.0,0.0,0.0,10.5520420074463,0.0,0.0,14.0,6.59222412109375,64.0,4.73219537734985,0.0,0.0,0.0,4.0,6.00792503356934,0.278227478265762,1.0,0.0,0.0,0.0,0.0,0.0,3.91844439506531,0.0,0.365148365497589,0.0,0.0,,2.79609513282776,0.265279024839401,0.0,1.77061343193054,0.263820767402649,,192.089996337891,127.430000305176,1.31662976741791,-0.33490201830864,0.180461868643761,0.0,0.0,0.619699478149414,0.0,0.0,0.0,0.0,1.0,0.0,3.0,125.880256652832,0.0,109.871124267578,0.0,218.080001831055,0.0,946.002258300781,0.0,0.0340206921100616,64.2398452758789,0.0,0.397728472948074,0.0,5.0,194.0,0.0348563715815544,-0.700454711914062,1.0,0.0299908090382814,-0.0684537589550018,0.0,2.0,0.0,10.3912420272827,0.0,0.550321221351624,0.0,0.0,1.0,,0.793700516223907,0.0,411.273712158203,0.0,-0.309399992227554,0.0,1.1273,1.0,356.0,0.0,1.0,173.77604675293,0.0,306.043579101562,0.816496610641479,12.0714282989502,9.0,14.7554235458374,0.125,5.77777767181396,1.11237239837646,2.0,0.0,6.0,12.0714285714286,4.3878116607666,0.0,5.0,5.77777777777778,0.0,0.16666667163372,0.0,6.79843664169312,4.38781163434903,0.0,0.825481832027435,0.0,22.168758392334,0.0,0.0,0.234346702694893,3.0,3.40177464485168,1.0,18.5378284454346,,0.0,3.0,2.15172076225281,,17.1279373168945,,0.285714285714286,1.15478324890137,0.0,23.1200561523438,1.7140154838562,0.0,0.0,0.666757762432098,0.0,18.344783782959,505.751129150391,14.0,1.81269025802612,0.310281664133072,15.0448522567749,1.80959224700928,0.0,551.054260253906,0.0,4.0,,,0.150962010025978,680.2373046875,20.0,0.0,0.0,0.0548231154680252,,504.855743408203,0.168795615434647,1.24000000953674,0.0,0.0,,423.690490722656,4.0,0.0,1.0,0.765653312206268,5.0,0.117851130664349,0.0,0.42872342467308,0.602271556854248,127.43,0.151374712586403,1.0,-0.199100345373154,0.0,14.0,0.0,1.0,0.0,1.06068336963654,-0.135763257741928,0.0,0.243120849132538,0.444444447755814,0.24694661796093,0.0957283601164818,0.0511392243206501,-0.077753022313118,0.0,0.0,,0.0,0.0,64.0,213.641418457031,0.0,2.0,0.0,0.800000011920929,-376.252014160156,0.0,0.0,1.0,0.0,0.0,1.65096366405487,-36.7702102661133,7.75269746780396,16.0169982910156,14.0,4.14186000823975,1.0,,1.08291244506836,1.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,3.3362238407135,323.512542724609,14.0,11.9989995956421,0.0,48.6152,569.750244140625,0.0,3.0,1.0,,0.0,1.0,0.213915511965752,27.4696350097656,0.0,0.0,0.0,0.00878410506993532,0.223942279815674,0.0,0.0,23.0333995819092,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,0.0,102.004981994629,0.0,0.0,16.7360706329346,3.78900003433228,-216.403015136719,5.0,-18.9251708984375,0.0,5.52356195449829,0.0,0.0,31.0,0.0,0.0,0.0,16.6564903259277,2.0,0.142857149243355,23.0,11.1302289962769,110.0,3.54754281044006,0.0,0.0,3.04984903335571,9.0,9.34544086456299,0.244207054376602,4.24264049530029,4.0,1.0,0.0,2.96895217895508,2.0,7.46732759475708,0.0,0.0,0.0,0.0,0.472336739301682,6.07645511627197,1.00370490550995,0.0,3.96109127998352,1.31477117538452,0.781906187534332,296.200993537903,98.0899963378906,2.70529532432556,-0.375920444726944,1.40191173553467,0.0,0.0,1.78929078578949,0.0,5.0,6.0,0.0,1.0,0.0,5.0,85.9561538696289,0.0,258.886016845703,0.0,1994.06994628906,0.0,1271.41137695312,0.0,0.0360843911767006,58.5472221374512,0.0,0.284009635448456,0.0,6.0,494.0,0.0463488511741161,-0.602524876594543,0.0,0.0610123760998249,-0.052692823112011,0.0,4.0,1.0,29.9773826599121,0.0,0.25,0.0,0.0,0.0,0.369583487510681,0.40824830532074,0.0,513.343688964844,0.0,-2.9818000793457,0.0,2.4621,0.0,1397.0,0.0,4.0,257.155334472656,0.0,545.553649902344,0.0,19.3263893127441,13.0,16.1621704101562,0.0,10.0957336425781,1.16873979568481,2.0,0.0,6.0,19.3263888888889,5.78566741943359,0.0,6.0,10.0957336108221,0.0,0.361258983612061,0.0,13.7384014129639,5.78566732412886,0.0,5.16923522949219,0.0,52.3026161193848,0.0,0.0,0.1434276252985,2.0,8.12747287750244,1.0,26.7633590698242,0.482212513685226,1.0,1.0,5.68011045455933,0.186209559440613,26.740701675415,3.11641621589661,0.375,3.81906700134277,0.0,35.0693473815918,2.8916974067688,0.0,0.0,2.58819675445557,0.0,34.9856605529785,1329.02124023438,24.0,4.59914064407349,1.58435046672821,34.8704147338867,5.54271078109741,0.0,1489.8603515625,0.0,9.0,1.83939814567566,0.109906211495399,0.916159510612488,1931.37084960938,49.0,0.0,0.0,0.534826934337616,0.277913182973862,1899.12512207031,0.102789171040058,2.45000004768372,0.0,0.0,64.1130905151367,1682.35339355469,5.0,0.0,0.0,0.856572389602661,6.0,0.144337564706802,0.0,0.378305703401566,0.715990364551544,100.99,0.157617628574371,0.0,-0.132344529032707,0.0,24.0,0.0,0.0,1.0,1.51896965503693,-0.0167241096496582,0.0,0.238366767764091,0.461538463830948,-0.104807734489441,8.89113140106201,0.0449998788535595,0.123658530414104,0.0,0.0,11.7802562713623,0.0,0.0,110.0,170.206924438477,0.0,1.0,0.0,0.857142865657806,-361.093078613281,0.0,0.0,4.0,0.0,0.0,8.09552574157715,-31.578800201416,10.0594606399536,16.0061473846436,24.0,13.511736869812,0.0,148.377487182617,0.773128390312195,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,4.67104148864746,429.092926025391,10.0,11.9884653091431,0.0,84.717,910.318298339844,0.0,5.0,1.0,1.32413280010223,4.0,0.0,0.479508548974991,26.9684219360352,0.0,0.0,0.0,0.0861977785825729,0.169479683041573,0.0,0.0,85.3385009765625,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.0,17.1436214447021,0.0,0.0,4.71046257019043,-0.170000001788139,-9.69219207763672,0.0,-3.92691707611084,0.0,3.80735492706299,0.0,0.0,5.0,0.0,0.0,0.0,5.27602100372314,0.0,0.0,7.0,3.30453038215637,32.0,21.6192951202393,0.0,0.0,1.14471423625946,0.0,2.88547134399414,0.281054526567459,0.0,0.0,0.0,0.0,0.5,1.0,2.29033637046814,0.0,0.0,0.0,0.0,0.579214692115784,1.33083724975586,0.443993330001831,0.0,0.471404522657394,0.425282508134842,0.606454730033875,90.0609979629517,20.3099994659424,0.117851130664349,-0.358892798423767,0.129099443554878,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,2.0,54.6921424865723,0.0,161.039749145508,0.0,214.020004272461,0.0,159.676727294922,0.0,0.079056940972805,22.833215713501,0.0,0.214910745620728,1.0,0.0,36.0,0.111331805586815,-0.121500350534916,0.0,0.0322748608887196,-0.0492274425923824,0.0,0.0,0.0,12.7768630981445,0.0,0.0,0.0,0.0,0.0,0.481808006763458,0.0,0.0,227.745269775391,0.0,-0.774100005626678,0.0,0.1765,1.0,40.0,0.0,1.0,62.6272735595703,0.0,35.406494140625,0.0,5.14285707473755,3.0,2.52203750610352,0.0,1.85185182094574,0.471404522657394,0.0,0.0,2.0,5.14285714285714,0.959999978542328,0.0,2.0,1.85185185185185,0.0,0.16666667163372,0.0,4.47678232192993,0.96,0.0,0.0,0.0,16.7031364440918,0.0,0.0,0.193643406033516,0.0,2.5447256565094,1.0,8.13445663452148,0.504119336605072,0.0,0.0,1.9188472032547,0.304275184869766,7.83064794540405,1.43327689170837,0.0,1.30992031097412,0.0,10.2179288864136,1.13807117938995,0.0,0.0,0.783014297485352,0.0,5.99627590179443,277.166259765625,7.0,1.04044008255005,0.22266361117363,0.0,0.471404522657394,0.0,296.414367675781,0.0,0.0,0.396962642669678,0.0842725411057472,0.0322748608887196,360.997680664062,16.0,0.0,0.0,0.0,0.208589196205139,152.97575378418,0.358125895261765,1.78999996185303,0.0,0.0,5.84045553207397,0.0,2.0,0.0,0.0,0.806356608867645,0.0,0.117851130664349,0.0,0.196090131998062,0.785089254379272,20.31,0.235702261328697,0.0,-0.123544447124004,0.0,7.0,0.0,0.0,0.0,0.44385227560997,0.071790374815464,0.0,0.117851130664349,0.333333343267441,-0.0462909899652004,0.599230825901031,0.0316160097718239,0.0,0.0,0.0,2.88022303581238,0.0,0.0,32.0,60.6988334655762,0.0,1.0,0.0,0.5,-34.3162460327148,0.0,0.0,0.0,0.0,0.0,2.38110160827637,-13.9036722183228,7.24850797653198,16.0059242248535,7.0,1.88988161087036,0.0,12.189642906189,1.75696194171906,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.2309398651123,221.738586425781,3.0,11.9887399673462,0.0,24.6512,125.360488891602,0.0,0.0,0.0,1.56514203548431,0.0,0.0,0.22266361117363,8.92954444885254,0.0,0.0,0.0,0.0456435456871986,0.495842397212982,0.0,0.0,25.3111991882324,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0,24.4792499542236,0.0,0.0,6.68666172027588,-0.280000001192093,-21.8194732666016,8.0,-6.1004467010498,0.0,4.0,1.0,0.0,6.0,0.0,0.0,0.0,6.40577745437622,0.0,0.0,8.0,3.80806040763855,28.0,13.1484098434448,0.0,0.0,1.70914804935455,4.0,2.65564846992493,0.280906409025192,0.0,0.0,0.0,0.0,0.0,1.0,1.74740028381348,0.0,0.0,0.0,0.0,0.573259711265564,0.75670999288559,0.117568746209145,0.0,0.492799282073975,0.0831336602568626,0.812377035617828,104.067997932434,46.3300018310547,0.144337564706802,-0.361411452293396,0.0742212012410164,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,73.800178527832,0.0,200.946395874023,0.0,305.029998779297,0.0,306.161346435547,0.0,0.0,36.6023979187012,0.0,0.207486420869827,1.0,0.0,63.0,0.0,-0.184942126274109,0.0,0.0,-0.0517074652016163,0.0,0.0,0.0,14.0764837265015,0.0,0.0,0.0,0.0,0.0,0.523224651813507,0.0,0.0,269.682006835938,0.0,-1.81229996681213,0.0,0.1186,0.0,76.0,0.0,2.0,93.5007553100586,0.0,83.3414916992188,0.0,8.0,6.0,6.47182464599609,1.0,5.14285707473755,0.288675129413605,0.0,0.0,3.0,8.0,5.0,0.0,3.0,5.14285714285714,0.0,0.0,0.0,5.13148260116577,5.0,0.0,0.0,0.0,19.8035163879395,0.0,0.0,0.214858815073967,1.0,2.77543449401855,0.0,9.49444484710693,0.420542925596237,2.0,0.0,1.69678902626038,0.160469636321068,8.02445030212402,1.07300615310669,0.571428571428571,0.905259847640991,0.0,8.05202198028564,0.492799282073975,0.0,0.0,0.3933926820755,0.0,7.21792840957642,286.040374755859,7.0,0.348461717367172,0.219841986894608,4.66446256637573,0.288675129413605,0.0,272.270477294922,0.0,4.0,0.728412985801697,0.108935222029686,0.0372678004205227,260.468963623047,20.0,0.0,0.0,0.0,0.297946363687515,200.39958190918,0.227410063147545,1.67999994754791,0.0,0.0,9.5819616317749,129.017608642578,3.0,0.0,0.0,0.785141170024872,0.0,0.0,0.0,0.191603481769562,0.79251354932785,46.33,0.0,0.0,-0.126739531755447,0.0,7.0,0.0,1.0,0.0,0.70640355348587,0.0497457943856716,0.0,0.0,0.5,-0.0135311232879758,3.28443121910095,0.0548552647233009,-0.00485982652753592,0.0,0.0,4.8852424621582,0.0,0.0,28.0,71.2678909301758,0.0,1.0,0.0,1.0,-63.5243225097656,0.0,0.0,0.0,0.0,0.0,3.14734530448914,-17.760591506958,7.1509051322937,16.0059261322021,7.0,0.0,0.0,20.0868873596191,3.24688982963562,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.59969663619995,272.214294433594,4.0,11.9887399673462,0.0,31.8654,242.637023925781,0.0,1.0,0.0,1.51702725887299,4.0,0.0,0.105409257113934,18.8418064117432,0.0,0.0,0.0,0.0,0.317749559879303,0.0,0.0,30.5121002197266,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0,33.383960723877,0.0,0.0,8.23799324035645,0.272000014781952,-30.398473739624,5.0,-7.94701528549194,0.333333343267441,4.0,0.0,0.0,5.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,8.0,3.9318516254425,34.0,4.46714019775391,0.0,0.0,1.51967132091522,4.0,2.93915748596191,0.105026327073574,0.0,0.0,0.0,0.0,0.200000002980232,0.0,1.62417411804199,0.0,0.0,0.0,0.0,0.575951337814331,0.971687853336334,0.0481125228106976,0.0,0.55258584022522,0.0340206921100616,0.861860692501068,104.063997268677,21.7600002288818,0.348461717367172,-0.391441583633423,0.0196418557316065,0.0,0.0,0.144337564706802,0.0,1.0,3.0,0.0,1.0,0.0,1.0,47.9584083557129,0.16666667163372,191.478637695312,0.0,268.019989013672,0.117851130664349,338.095489501953,0.0,0.0,38.5423011779785,0.0,0.242151364684105,0.0,0.0,77.0,0.0340206921100616,-0.22049605846405,0.0,0.0196418557316065,-0.0576438680291176,0.0,0.0,1.0,14.7640695571899,0.0,0.0,0.0,0.0,0.0,0.411075681447983,0.0,0.0,323.342041015625,0.0,0.383700013160706,0.0,0.5878,1.0,78.0,0.0,3.0,104.48006439209,0.0,95.1365356445312,0.0,6.125,6.0,6.3637580871582,0.0,3.11111116409302,0.20412415266037,0.0,0.0,2.0,6.125,2.8125,0.0,2.0,3.11111111111111,0.0,0.0,0.0,4.7996244430542,1.8,0.0,0.0,0.0,18.8319301605225,0.0,0.0,0.129163339734077,0.0,2.7347207069397,0.0,9.54893779754639,0.526275396347046,0.0,0.0,1.78147447109222,0.0958253666758537,9.32836818695068,0.7894087433815,0.5,0.775148153305054,0.0,6.99627590179443,0.144337564706802,1.0,0.0,0.379045605659485,0.0,6.43865299224854,254.081558227539,8.0,0.102062076330185,0.192044198513031,4.33209180831909,0.0721687823534012,0.0,257.795196533203,0.0,4.0,0.544683992862701,0.0661185309290886,0.0929462537169456,199.315338134766,18.0,0.0,0.0,0.0277777779847383,0.378542065620422,160.443862915039,0.115014210343361,1.89999997615814,0.0,0.288675129413605,9.64042186737061,125.976776123047,2.0,0.20412415266037,0.0,0.870836675167084,0.0,0.0,0.0,0.36095342040062,0.757848620414734,21.76,0.102062076330185,0.0,-0.178508445620537,0.0,8.0,0.0,1.0,2.0,0.690075159072876,-0.0636957585811615,0.0,0.0721687823534012,0.5,0.0914844796061516,0.147225692868233,0.0461596734821796,-0.0287741497159004,0.0,0.0,6.90390062332153,0.0,0.0,34.0,89.9109115600586,0.0,0.0,0.0,1.0,-81.8702850341797,0.0,0.0,0.0,0.0,0.0,2.40685200691223,-21.4031944274902,6.24827432632446,15.997784614563,8.0,2.14913988113403,0.0,20.8469429016113,0.282129257917404,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.57368421554565,281.389526367188,2.0,11.9968357086182,0.0,30.756,256.225219726562,0.0,0.0,0.0,1.51330244541168,3.0,0.0,0.117851130664349,17.1391067504883,0.0,0.0,0.0,0.0,0.410623252391815,0.0,0.0,30.919900894165,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0,34.4005470275879,0.0,0.0,4.76877784729004,-0.869000017642975,-23.1011486053467,6.0,-7.4005446434021,0.0,3.58496260643005,0.0,0.0,3.0,0.0,0.0,0.0,5.207106590271,0.0,0.333333343267441,6.0,2.56066012382507,24.0,9.50331401824951,0.0,0.0,0.0,1.0,2.91421365737915,0.345498919487,0.0,0.0,0.0,0.0,0.0,2.0,1.06066012382507,0.0,0.0,0.0,0.0,0.645713031291962,0.0,0.348036020994186,0.0,0.0,0.0589993596076965,0.557398498058319,104.085999488831,51.75,0.0,-0.280155211687088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7547931671143,0.0,101.437606811523,1.0,91.0400009155273,0.0,213.465316772461,0.0,0.0,33.8648796081543,0.0,0.340445190668106,0.0,0.0,24.0,0.0,-0.228620633482933,0.0,0.0,-0.0732395276427269,0.0,0.0,0.0,14.9512424468994,0.0,0.5,0.0,0.0,0.0,0.447586208581924,1.0,0.0,294.122192382812,0.0,-0.188199996948242,0.0,0.6732,0.0,28.0,0.0,0.0,66.6452255249023,0.0,44.7545585632324,0.0,6.0,3.0,3.3643205165863,0.0,1.63265311717987,1.56066012382507,0.0,0.0,3.0,6.0,5.33333349227905,0.353553384542465,3.0,1.63265306122449,0.0,0.0,0.0,4.0918550491333,5.33333333333333,0.0,0.0,0.0,12.8267583847046,0.0,0.0,0.0747295171022415,0.0,2.33734679222107,0.0,14.4511604309082,0.49949249625206,0.0,0.0,1.84953963756561,0.153608649969101,14.6710758209229,0.732525527477264,0.2,0.643032848834991,0.0,11.9894685745239,1.06066012382507,0.0,0.0,0.0,0.0,3.66418385505676,250.134811401367,5.0,0.353553384542465,0.0,0.0,0.0,0.0,230.853897094727,0.0,1.0,0.520368218421936,0.109119832515717,0.0,284.343719482422,12.0,0.0,0.0,0.0,0.302953630685806,97.6103134155273,0.393882721662521,1.24000000953674,0.0,0.0,4.78621196746826,0.0,3.0,0.0,0.0,0.92527049779892,0.0,0.0,0.0,0.289228469133377,0.659554839134216,51.75,0.0,0.0,-0.182756021618843,0.0,5.0,0.0,0.0,1.0,0.442913711071014,0.0821986496448517,0.0,0.0,0.333333343267441,-0.0440568700432777,0.0354192405939102,0.0332950167357922,0.0,0.0,2.0,3.5158839225769,0.0,0.0,24.0,108.219688415527,0.0,2.0,0.0,0.5,-72.6732406616211,0.0,0.0,0.0,0.0,0.0,0.0,-23.2811603546143,7.58499145507812,31.9748306274414,5.0,0.0,0.0,10.8951854705811,0.158389642834663,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.28511953353882,209.657287597656,4.0,11.9989995956421,0.0,21.897,140.792083740234,0.0,0.0,0.0,1.59279179573059,0.0,0.0,0.49255433678627,10.58371925354,0.0,0.0,0.0589993596076965,0.0,0.406947672367096,0.0,0.0,21.3852005004883,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,0.0,46.9171447753906,0.0,0.0,9.16104984283447,0.989000022411346,-52.0042495727539,0.0,-7.41595458984375,0.0,4.80735492706299,0.0,0.0,21.0,0.0,0.0,0.0,9.54360580444336,1.0,0.0,14.0,6.84333658218384,78.0,9.21926116943359,0.0,1.0,0.0,0.0,6.28625202178955,0.101742751896381,0.5,0.0,0.0,0.0,0.0,0.0,5.42673015594482,0.0,0.0,0.0,0.0,0.502366960048676,4.83833599090576,1.03720450401306,0.0,4.03695344924927,1.59889698028564,0.710788547992706,174.141996383667,48.7700004577637,2.77318382263184,-0.293202817440033,1.89863610267639,0.0,0.0,1.97690010070801,0.0,5.0,2.0,0.0,2.0,0.0,2.0,49.0972023010254,0.0,209.965698242188,0.0,659.030029296875,0.0,475.290496826172,0.0,0.0416666679084301,41.9227485656738,0.0,0.255168944597244,0.0,6.0,171.0,0.167853087186813,-0.28283628821373,0.0,0.238151401281357,-0.0403332598507404,0.0,2.0,2.0,15.5316905975342,0.0,0.0,0.0,0.0,0.0,0.329082727432251,0.0,0.0,379.699920654297,0.0,-0.0195000004023314,0.0,2.1287,1.0,274.0,0.0,1.0,136.949829101562,0.0,151.798950195312,0.70710676908493,9.2421875,7.0,10.560399055481,0.0,3.53875231742859,0.894173979759216,4.0,0.0,1.0,9.2421875,1.546875,0.0,1.0,3.53875236294896,0.0,0.191638320684433,0.0,7.87831497192383,1.546875,0.0,5.14592981338501,0.0,31.3283081054688,0.0,0.0,0.11449983716011,3.0,5.03851079940796,1.0,15.079963684082,0.560146272182465,0.0,3.0,3.97731804847717,0.236691623926163,16.8309268951416,2.16834378242493,0.0,3.10871005058289,0.0,24.7170867919922,2.13240456581116,0.0,0.0,2.41802954673767,0.0,22.4956665039062,973.016479492188,16.0,3.73455214500427,1.74041140079498,16.1909141540527,5.21580028533936,0.0,1168.96118164062,0.0,0.0,0.597836017608643,0.0652584582567215,0.988661289215088,1693.48645019531,27.0,0.0,0.0,0.598066389560699,0.273537427186966,1480.2890625,0.169619515538216,2.33999991416931,0.0,0.0,18.9856739044189,983.823120117188,3.0,0.0,0.0,0.885500133037567,6.0,0.0785674229264259,0.0,0.129421651363373,0.744831025600433,55.43,0.37359693646431,0.0,-0.0832652896642685,0.0,16.0,0.0,0.0,0.0,0.825591146945953,0.049969632178545,0.0,0.648104131221771,0.428571432828903,-0.0392311438918114,0.000380250014131889,0.0574349947273731,0.0127981444820762,0.0,0.0,6.39486980438232,0.0,0.0,78.0,109.415718078613,0.0,0.0,0.0,0.75,-121.27938079834,0.0,0.0,2.0,0.0,0.0,5.75777912139893,-17.2947864532471,10.1208868026733,14.0085563659668,16.0,11.6125192642212,1.0,36.4364814758301,6.98308849334717,0.0,1.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,5.50819826126099,319.381408691406,7.0,11.994402885437,0.0,56.0101,354.011108398438,0.0,3.0,0.0,1.39159595966339,0.0,0.0,0.445074915885925,24.6279602050781,0.0,0.0,0.0,0.0875397324562073,0.264376759529114,0.0,0.0,56.0433006286621,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,36.6291580200195,0.0,,6.04980611801147,1.067999958992,-20.8783130645752,0.0,-3.76307439804077,0.0,4.16992521286011,0.0,,9.0,0.0,,0.0,6.10444784164429,1.0,0.0,9.0,4.46632671356201,46.0,13.920069694519,,0.0,0.0,0.0,3.73552012443542,0.115795120596886,0.0,0.0,0.0,,0.0,0.0,3.21632647514343,,0.0,0.0,0.0,0.593668162822723,2.68676519393921,0.383061289787292,,1.77903914451599,0.517322719097137,0.669159293174744,112.086997032166,13.1400003433228,0.936856329441071,-0.34482878446579,0.391456961631775,0.0,0.0,0.560395419597626,0.0,5.0,2.0,0.0,1.0,,1.0,23.0109233856201,0.0,111.582206726074,,252.009994506836,0.0,189.319351196289,,0.0510310381650925,23.6561489105225,,0.332027405500412,,6.0,70.0,0.0867033451795578,-0.189252853393555,,0.0820131227374077,-0.0341106355190277,,2.0,0.0,10.6616563796997,,0.0,,0.0,,0.235267356038094,0.0,,309.133148193359,0.0,0.874100029468536,0.0,2.4328,0.0,79.0,,1.0,73.6905212402344,0.0,42.0029830932617,0.0,5.76000022888184,4.0,4.09417486190796,0.0,2.31952667236328,0.333333343267441,4.0,,0.0,5.76,0.996539771556854,0.0,1.0,2.31952662721893,,0.0833333358168602,,5.13186311721802,0.996539792387543,0.0,1.0,,20.216344833374,,0.0,0.0692799463868141,0.0,3.17370295524597,0.0,9.77446937561035,0.501390278339386,0.0,0.0,2.20618438720703,0.294996231794357,10.6641836166382,1.78467011451721,0.0,1.6015739440918,0.0,13.9962759017944,0.942809045314789,0.0,,1.12212014198303,0.0,9.66418361663818,446.05419921875,10.0,1.5,0.609799146652222,4.33209180831909,1.41421353816986,0.0,506.601531982422,,0.0,0.186138361692429,0.0307676568627357,0.268060028553009,660.2373046875,17.0,,,0.133440062403679,0.255677074193954,429.914581298828,0.138233885169029,2.23000001907349,,0.0,8.37111854553223,172.57861328125,0.0,0.0,0.0,0.930720031261444,6.0,0.117851130664349,,0.145050957798958,0.66797262430191,13.14,0.25,0.0,-0.0684775412082672,,10.0,0.0,0.0,,0.380738794803619,-0.00928083527833223,,0.294627815485001,0.25,0.00477154599502683,0.764050781726837,0.0371119193732738,0.000461352872662246,,0.0,4.07899808883667,,,46.0,110.28092956543,,,,0.333333343267441,-62.8592109680176,,,0.0,0.0,0.0,6.86171770095825,-11.3296451568604,8.19418430328369,15.9949169158936,10.0,6.6689920425415,0.0,15.7759504318237,0.986830174922943,0.0,1.0,0.0,0.0,,0.0,,10.0,,6.25058889389038,221.863128662109,7.0,11.8500003814697,0.0,36.214,126.460136413574,,0.0,,1.33032584190369,0.0,,0.160987630486488,12.3265027999878,,,0.0,0.0240562614053488,0.604933142662048,,0.0,39.8465003967285,0.0,,,3.0,,,0.0,
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,61.5592842102051,0.0,0.0,12.7161264419556,0.824000000953674,-63.1899871826172,0.0,-7.68784236907959,0.0,4.80735492706299,2.0,0.0,18.0,0.0,0.0,0.0,9.96625518798828,2.0,0.0,14.0,6.75402021408081,70.0,6.49099445343018,0.0,0.0,0.0,1.0,6.03990364074707,0.102058783173561,0.0,0.0,0.0,0.0,0.0,0.0,4.7876935005188,0.0,0.0,0.0,0.0,0.532963514328003,3.51453518867493,0.607122421264648,0.0,3.00613451004028,0.66037505865097,0.760548710823059,172.14599609375,52.0400009155273,1.83991479873657,-0.303442746400833,0.709639012813568,0.0,0.0,1.04034233093262,0.0,10.0,0.0,0.0,0.0,0.0,0.0,43.5601463317871,0.0,149.703201293945,0.0,547.02001953125,0.0,445.115966796875,0.0,0.0,41.4750099182129,0.0,0.327383369207382,0.0,12.0,200.0,0.0555555559694767,-0.336055725812912,0.0,0.0598527938127518,-0.040885329246521,0.0,4.0,0.0,11.7984838485718,0.0,0.0,0.0,0.0,0.0,0.54299122095108,0.0,0.0,390.069000244141,0.0,0.0221999995410442,0.0,2.518,0.0,315.0,0.0,0.0,126.474960327148,0.111111111938953,129.825271606445,0.0,10.5155553817749,9.0,10.2969312667847,0.0,4.67999982833862,0.910683631896973,8.0,0.0,2.0,10.5155555555556,2.75,0.0,2.0,4.68,0.0,0.0833333358168602,0.0,7.77350282669067,2.75,0.0,1.89484846591949,0.0,31.3215160369873,0.0,0.0,0.100454837083817,2.0,4.47008466720581,0.0,14.7199764251709,0.533065438270569,0.0,0.0,3.24401688575745,0.132126063108444,15.3323707580566,1.68013167381287,0.0666666666666667,2.15470051765442,0.0,20.6647415161133,1.75930559635162,0.0,0.0,1.35113930702209,0.0,18.6647415161133,862.495239257812,15.0,2.1989119052887,0.940455734729767,12.3323707580566,2.88035488128662,0.0,973.666687011719,0.0,1.0,0.322547316551208,0.0253652185201645,0.453038930892944,1273.98278808594,26.0,0.0,0.0,0.220227867364883,0.381881535053253,1134.39038085938,0.120897382497787,2.55999994277954,0.0,0.0,21.9975185394287,750.532104492188,2.0,0.0,0.0,0.899545192718506,12.0,0.0,0.0,0.0307658463716507,0.672616600990295,52.04,0.16666667163372,0.0,-0.0100592700764537,0.0,15.0,0.0,0.0,0.0,0.690434217453003,-0.0049479310400784,0.0,0.262891709804535,0.444444447755814,-0.000353586976416409,0.000492840015795082,0.0547609366476536,0.00011701703624567,0.0,0.0,10.7134466171265,0.0,0.0,70.0,141.962982177734,0.0,0.0,0.0,0.800000011920929,-145.723571777344,0.0,0.0,0.0,0.0,0.0,9.90748405456543,-17.7290706634521,9.60494995117188,14.0040864944458,15.0,14.0599384307861,0.0,40.5194969177246,3.51963901519775,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,5.60770702362061,291.666168212891,14.0,11.8500003814697,0.0,60.7028,299.392395019531,0.0,2.0,0.0,1.60902011394501,0.0,0.0,0.359116762876511,23.7459373474121,0.0,0.0,0.0,0.0277777779847383,0.294637829065323,0.0,0.0,66.5709991455078,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0
\ No newline at end of file
+SMILES,HBA2,LogP,ATSp2,khs.ddsN,SC-5,AromaticBonds,ATSp3,SC-6,nHBAcc,ATSp4,nAtom,ZagrebIndex1,SCH-3,HBD1,ATSp5,khs.sCH3,khs.dsN,AcidicGroups,ATSc1,HBD2,geomShape,SCH-4,C4SP3,ATSc2,SCH-5,ATSc3,SCH-6,MDEO-11,khs.ssCH2,ATSc4,Weta3.unity,SCH-7,MDEO-12,ATSc5,VCH-3,khs.aaaC,VCH-4,Wlambda1.unity,VCH-5,RPCS,ECCEN,DPSA-1,VCH-6,khs.aaNH,nAromBond,DPSA-2,VCH-7,TopologicalDiameter,MDEN-11,khs.dssC,PetitjeanNumber,DPSA-3,MDEN-12,MDEN-13,RHSA,AromaticOHGroups,RNCG,MDEC-33,C1SP1,MDEC-34,VPC-4,BasicGroups,AMR,C1SP2,VPC-5,VAdjMat,WA.unity,C1SP3,VPC-6,PPSA-1,PPSA-2,PPSA-3,NumberOfAtoms,naAromAtom,khs.dsCH,NumberOfBonds,HeteroCycles,khs.sBr,khs.dCH2,khs.sSH,RotatableBonds,VC-3,ALogp2,khs.dsssP,VC-4,KierShape1,topoShape,VC-5,FractionRotatableBonds,khs.ssO,KierShape2,VC-6,RNCS,KierShape3,WNSA-1,khs.dssS,khs.ssNH,WNSA-2,BCUTp-1h,NO2Groups,BCUTw-1h,C3SP2,khs.aasC,WNSA-3,TPSA,C3SP3,nRotB,nHBDon,VP-0,khs.ssS,BCUTp-1l,BCUTw-1l,VP-1,WK.unity,VP-2,WD.unity,MDEC-22,VP-3,Zagreb,SP-0,MDEC-23,khs.dNH,VP-4,SP-1,Wlambda2.unity,VP-5,MDEN-33,SP-2,MDEC-24,VP-6,THSA,SP-3,khs.aaN,VP-7,khs.aaCH,khs.tsC,khs.aaO,HydrophobicGroups,khs.sOH,SP-4,MolarRefractivity,SP-5,WPOL,WT.unity,C2SP1,khs.tN,C2SP2,SP-6,C2SP3,SP-7,khs.dO,FNSA-1,fragC,Wnu2.unity,FNSA-2,ALogP,FNSA-3,AliphaticOHGroups,nB,khs.tCH,HeavyBonds,BCUTc-1h,nAtomLC,LipinskiFailures,Wlambda3.unity,MLogP,MDEO-22,GraphShapeCoefficient,khs.dS,nAtomLAC,PolarSurfaceArea,Wnu1.unity,nAtomP,WPATH,FPSA-1,Kier1,BCUTc-1l,FPSA-2,khs.ssssC,Kier2,FPSA-3,Kier3,RPSA,MDEC-11,apol,SO2Groups,MDEC-12,WPSA-1,khs.sF,MolecularWeight,MDEN-22,WPSA-2,XLogP,MDEN-23,khs.ddssS,MDEC-13,WPSA-3,Weta2.unity,PNSA-1,MDEC-14,bpol,NumberOfHal,ATSm1,khs.sI,PNSA-2,TopoPSA,khs.sssN,ATSm2,PNSA-3,SPC-4,ATSm3,SC-3,khs.sCl,SPC-5,MDEC-44,Weta1.unity,ATSm4,RPCG,SPC-6,khs.sNH2,WV.unity,SC-4,HBA1,khs.sssCH,ATSm5,ATSp1
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,1.9249,185.763259887695,0.0,0.0,0.0,159.014999389648,0.0,0.0,63.688159942627,10.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.025400809943676,0.0,0.605433464050293,0.0,0.0,-0.0081307040527463,0.0,-0.00440725963562727,0.0,0.0,0.0,-0.000162440846906975,0.572235703468323,0.0,0.0,0.0,0.0,0.0,0.0,2.46658837568248e-05,0.0,3.2416455745697,19.0,11.9859285354614,0.0,0.0,0.0,123.233283996582,0.0,3.0,0.0,1.0,0.333333343267441,26.2071533203125,0.0,0.0,1.0,0.0,0.377663969993591,0.0,0.0,0.0,0.163663417100906,0.0,25.0105991363525,2.0,0.0,3.32192802429199,3.16038298606873,0.0,0.0,183.553283691406,63.6963081359863,10.4660749435425,5.0,0.0,1.0,4.0,0.0,0.0,2.0,0.0,1.0,0.231455028057098,3.18158578872681,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,24.2228965759277,4.0,60.9271049499512,0.0,0.0,-21.1428070068359,7.92974948883057,0.0,34.9693794250488,0.0,0.0,-5.58998155593872,0.0,0.0,1.0,0.0,3.62545728683472,0.0,5.42349481582642,11.9985990524292,1.61742353439331,0.313747406005859,1.13646697998047,1.4552800655365,0.0,0.375792592763901,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,1.02180147171021,0.0,0.0,1.80209517478943,0.0,0.0,355.120635986328,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.19,0.0,2.0,4.11467885971069,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.483124136924744,61.0099983215332,0.248330801725388,-0.167652815580368,1.78369998931885,-0.0443260036408901,0.0,4.0,0.0,4.0,0.114273779094219,5.0,0.0,3.09285259246826,1.78999996185303,0.0,2.0,0.0,4.0,0.0,5.99460736339097e-06,4.0,18.0,0.516875863075256,5.0,-0.180390506982803,0.179365277290344,0.0,2.25,0.0294718872755766,4.0,0.0,0.333333343267441,12.5539646148682,0.0,1.41421353816986,65.1835556030273,0.0,83.496997833252,0.0,22.619873046875,1.68900001049042,0.0,0.0,1.41421353816986,3.71671915054321,0.385848432779312,171.567352294922,0.0,5.88603496551514,1.0,12.7127532958984,0.0,-59.5369720458984,0.0,0.0,5.95173740386963,-15.74107837677,0.40824830532074,7.90347480773926,0.40824830532074,1.0,0.0,0.0,0.497195899486542,3.95173740386963,0.187073335051537,0.0,0.0,7.27513980865479,0.0,0.0,0.0,0.0,209.404479980469
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,2.3836,403.634490966797,0.0,0.0,0.0,368.651885986328,0.0,0.0,222.678283691406,11.0,20.0,0.0,0.0,43.3590660095215,0.0,0.0,0.0,0.116667233407497,0.0,0.64533132314682,0.0,0.0,-0.0204532295465469,0.0,-0.0550944581627846,0.0,0.0,2.0,-0.00328892027027905,0.588407874107361,0.0,0.0,0.0205029882490635,0.0,0.0,0.0,0.703384160995483,0.0,0.0,29.0,-95.992935180664,0.0,0.0,0.0,130.538787841797,0.0,4.0,0.0,0.0,0.5,33.6408615112305,0.0,0.0,1.0,0.0,0.3819200694561,0.0,0.0,0.0,1.75631833076477,0.0,35.636100769043,0.0,1.26254642009735,3.58496260643005,3.81304740905762,2.0,0.0,97.2340927124023,43.6988639831543,4.93859386444092,6.0,0.0,0.0,5.0,0.0,2.0,0.0,0.0,2.0,0.566946685314178,6.2235279083252,0.0,0.0,6.0,1.0,0.0,0.4,0.0,3.2,0.0,21.4370918273926,3.0,56.1249389648438,0.0,0.0,-25.2236232757568,10.7745018005371,0.0,78.91943359375,0.0,0.0,-8.33689212799072,0.0,0.0,2.0,0.0,7.05337905883789,0.0,6.09799766540527,11.9988794326782,4.14090394973755,0.134798154234886,3.15693640708923,1.24349868297577,0.5,3.37808275222778,20.0,4.99156379699707,2.0,0.0,0.642857134342194,2.80806040763855,1.01218211650848,0.0,0.0,1.92166829109192,0.0,0.0,290.461120605469,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,37.229,0.0,4.0,3.52318787574768,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.665242314338684,70.0299987792969,0.287291556596756,-0.298972636461258,2.49469995498657,-0.0988162085413933,0.0,5.0,0.0,5.0,0.102133847773075,6.0,0.0,1.80762159824371,1.46000003814697,0.0,3.0,0.0,3.0,0.0,0.199644237756729,0.0,31.0,0.334757685661316,6.0,-0.191176891326904,0.150446519255638,0.0,3.20000004768372,0.0170025993138552,3.0,0.0,0.0,16.8939647674561,0.0,0.0,28.2427234649658,0.0,231.293996810913,0.0,12.6928215026855,3.0550000667572,0.0,0.0,0.0,1.43446946144104,0.308224409818649,193.227020263672,0.0,8.46603488922119,3.0,100.228935241699,0.0,-86.8399276733398,0.0,0.0,18.2570877075195,-28.7022666931152,0.577350258827209,23.9097633361816,0.288675129413605,1.0,0.288675129413605,0.0,0.346866458654404,73.4994583129883,0.173232227563858,0.0,0.0,8.62317657470703,0.0,0.0,1.0,19.6369514465332,433.149627685547
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,4.0,1.2375,1310.79309082031,0.0,0.393802672624588,15.0,1947.7099609375,0.0,5.0,1839.71667480469,27.0,90.0,0.0,2.0,1317.435546875,2.0,0.0,0.0,0.300049245357513,2.0,0.771183669567108,0.0,0.0,-0.193178653717041,0.078567422926426,-0.0100867655128241,0.381648242473602,0.0,0.0,0.0310797151178122,0.567053616046906,0.715386986732483,0.0,0.032345786690712,0.0,2.0,0.0,0.15127058327198,0.0279508493840694,6.00970888137817,197.0,198.851715087891,0.107306219637394,0.0,11.0,619.951538085938,0.158119574189186,7.0,0.0,1.0,0.428571432828903,47.2726631164551,0.766309440135956,0.5,0.825314402580261,0.0,0.210286468267441,6.63197565078735,0.0,0.0,1.09627652168274,0.0,64.7283020019531,1.0,1.42181015014648,5.0,29.695987701416,1.0,1.67777323722839,333.783355712891,441.482574462891,25.3062934875488,16.0,10.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,0.544305682182312,0.102656163275242,0.0,0.0,11.1111111111111,0.75,0.104772321879864,0.0,0.0,4.03292181069959,0.0,6.32351016998291,1.76454293628809,63.2444801330566,0.0,1.0,-83.6510696411133,10.1326465606689,0.0,14.0147838592529,0.0,3.0,-10.2959661483765,81.8777618408203,0.0,0.0,2.0,9.07369136810303,0.0,5.75795888900757,11.9884147644043,5.02280521392822,0.312108337879181,3.87142848968506,1.14303302764893,1.31037068367004,2.75342798233032,90.0,11.2840929031372,6.98857831954956,1.0,1.88050019741058,7.66470384597778,2.97535800933838,1.29223620891571,0.0,7.31932067871094,0.0,0.734294235706329,386.837219238281,6.49783277511597,2.0,0.419887095689774,3.0,0.0,0.0,0.0,0.0,5.37681531906128,60.9574,4.59739637374878,27.0,12.4804430007935,0.0,0.0,7.0,3.23006272315979,0.0,2.27184391021729,0.0,0.287875652313232,601.049987792969,0.238401621580124,-0.380762189626694,-0.32039999961853,-0.0468650870025158,0.0,18.0,0.0,18.0,0.164086848497391,0.0,0.0,9.35381507873535,2.11999988555908,0.0,6.0,0.0,0.0,70.35,0.0121206091716886,14.0,390.0,0.712124347686768,11.1111106872559,-0.302408397197723,0.941899836063385,0.0,4.03292179107666,0.0539907924830914,1.76454293727875,0.174685597419739,0.142857149243355,32.1947212219238,0.0,1.44903707504272,156.449264526367,0.0,202.155996322632,0.908560276031494,206.929504394531,1.47300004959106,0.877205312252045,0.0,3.57098054885864,11.861439704895,0.448520958423615,134.931640625,0.0,17.3052768707275,0.0,17.7999401092529,0.0,-178.468948364258,64.9000015258789,1.0,19.6618518829346,-21.9663677215576,3.26379370689392,29.9080028533936,1.29174244403839,0.0,5.12007713317871,0.0,0.127458423376083,29.8803844451904,0.143205851316452,7.59804582595825,0.0,46.3864364624023,0.0,3.0,0.0,22.0494575500488,1084.53771972656
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,2.0,2.4323,735.050476074219,0.0,0.0833333358168602,6.0,924.038940429688,0.0,0.0,894.884338378906,27.0,58.0,0.0,0.0,641.37451171875,2.0,0.0,0.0,0.309429407119751,0.0,0.758163273334503,0.0,0.0,-0.176810875535011,0.0,-0.0449164845049381,0.0680413842201233,0.0,1.0,0.15249215066433,0.476901978254318,0.144337564706802,0.0,-0.120921172201633,0.0,0.0,0.0,0.538177728652954,0.0,0.629645228385925,151.0,260.3642578125,0.0240562614053488,0.0,6.0,478.760620117188,0.0366521999239922,8.0,0.0,0.0,0.5,34.1586723327637,0.0,0.0,0.936970114707947,0.0,0.331758260726929,1.65096366405487,0.0,0.0,0.492496848106384,0.0,57.9244995117188,1.0,0.624802708625793,4.70043992996216,30.8483734130859,0.0,0.60365754365921,359.712341308594,375.149139404297,19.2606449127197,13.0,6.0,1.0,13.0,0.0,0.0,1.0,0.0,4.0,0.235702261328697,1.53586447238922,0.0,0.0,11.0769230769231,1.0,0.0138888889923692,0.307692307692308,2.0,5.671875,0.0,5.02638864517212,3.0,45.6067581176758,0.0,0.0,-47.5639381408691,8.94060325622559,0.0,15.9982604980469,1.0,3.0,-6.8390941619873,28.9345264434814,0.0,4.0,0.0,8.04011154174805,0.0,4.86938667297363,11.9962329864502,4.13282871246338,0.239458456635475,2.68213486671448,1.21894145011902,4.55655384063721,1.82799136638641,58.0,9.6817979812622,7.67819404602051,0.0,1.1742707490921,6.31239175796509,3.39233708381653,0.713634252548218,0.0,4.80440902709961,0.0,0.349420428276062,430.125854492188,3.99413347244263,0.0,0.167217239737511,3.0,0.0,0.0,0.0,0.0,3.13182878494263,53.447,2.22964811325073,17.0,11.3144569396973,0.0,0.0,6.0,1.31221628189087,1.0,0.770279943943024,0.0,0.216416105628014,573.02001953125,0.299823224544525,-0.225703448057175,1.2393000125885,-0.0324533060193062,0.0,13.0,0.0,13.0,0.106572493910789,3.0,0.0,7.38394212722778,2.45000004768372,0.333333343267441,7.0,0.0,3.0,18.46,0.0475654937326908,8.0,256.0,0.783583879470825,11.0769233703613,-0.374986231327057,0.817210853099823,0.0,5.671875,0.0419566668570042,3.0,0.0630298927426338,0.458566069602966,30.2991027832031,0.0,3.90690088272095,165.129684448242,0.0,164.118995666504,0.0,172.216094970703,2.54399991035461,0.0,0.0,2.62798619270325,8.84179878234863,0.394278764724731,99.3480606079102,0.0,19.1368980407715,0.0,14.5489377975464,,-103.611511230469,18.4599990844727,0.0,14.3283681869507,-14.8980274200439,1.42534029483795,17.3283672332764,0.537457466125488,0.0,2.22720551490784,0.0,0.347760766744614,19.1028366088867,0.101118057966232,2.5791871547699,0.0,55.6435470581055,0.0,2.0,0.0,15.6604595184326,673.650634765625
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,2.0,0.9068,196.128173828125,0.0,0.333333343267441,0.0,200.129608154297,0.0,2.0,107.417663574219,12.0,22.0,0.0,0.0,0.0,2.0,0.0,0.0,0.237975254654884,0.0,0.77766489982605,0.0,0.0,-0.213312432169914,0.0,0.158799096941948,0.0,0.0,0.0,-0.0644742920994759,0.537014484405518,0.0,0.0,0.0,0.0,0.0,0.0,0.270764112472534,0.0,3.23763942718506,24.0,11.2121229171753,0.0,0.0,0.0,172.5302734375,0.0,3.0,0.0,1.0,0.333333343267441,25.0700855255127,0.0,0.0,0.820494651794434,0.0,0.448252946138382,0.0,0.0,0.0,0.551853060722351,0.0,24.9722995758057,0.0,0.0,3.58496260643005,3.96236610412598,0.0,0.0,158.018768310547,89.4381561279297,7.89480209350586,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,0.327116638422012,0.329246431589127,0.0,0.0,6.0,0.5,0.103509835898876,0.2,0.0,2.22222222222222,0.0,18.625207901001,3.0,44.7504005432129,0.0,0.0,-25.328592300415,7.16250705718994,0.0,34.9693794250488,0.0,0.0,-5.23546314239502,54.7178001403809,0.0,1.0,0.0,4.48935508728027,0.0,4.38074636459351,11.9986352920532,1.88910484313965,0.129373386502266,1.4707156419754,1.3297393321991,0.0,0.689666748046875,22.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,1.58698177337646,0.0,0.0,2.48803377151489,0.0,0.0,250.107620239258,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.936,0.0,4.0,3.75933456420898,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.481608957052231,91.0299987792969,0.422144323587418,-0.272589236497879,0.573800027370453,-0.0563446544110775,0.0,5.0,0.0,5.0,0.355639487504959,6.0,0.0,1.90158867835999,1.46000003814697,0.0,2.0,0.0,0.0,20.31,0.0720244795084,3.0,29.0,0.518391072750092,6.0,-0.253766924142838,0.293407797813416,0.0,2.22222232818604,0.0258994214236736,3.0,0.179505363106728,0.5,13.3627576828003,0.0,0.0,48.168140411377,0.0,101.491997718811,0.0,27.2630233764648,0.247999995946884,0.0,0.0,1.0,2.4065363407135,0.479386389255524,146.806655883789,0.0,9.9172420501709,1.0,14.8472108840942,0.0,-83.0921249389648,20.3099994659424,1.0,7.78238534927368,-17.1752834320068,1.33333337306976,11.9277238845825,0.666666686534882,1.0,0.0,0.0,0.313338458538055,8.56765842437744,0.578370928764343,0.0,0.0,8.53880882263184,0.0,2.0,0.0,0.0,208.077880859375
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,4.0,0.2599,463.575469970703,0.0,0.117851130664349,6.0,552.149291992188,0.0,4.0,460.083465576172,17.0,44.0,0.0,2.0,255.005889892578,0.0,1.0,0.0,0.18249736726284,1.0,0.80469673871994,0.0,0.0,-0.0962546169757843,0.0,0.0246929880231619,0.102062076330185,0.0,0.0,-0.0789599865674973,0.569417715072632,0.0589255653321743,0.0,0.091446541249752,0.0,0.0,0.0,0.677359580993652,0.0,4.86029577255249,90.0,93.4440536499023,0.0248451996594667,0.0,6.0,410.270904541016,0.0124225998297334,6.0,0.0,1.0,0.5,55.5417633056641,0.894427180290222,0.0,0.697008848190308,0.0,0.312163054943085,1.0,0.0,0.0,0.246518462896347,0.0,39.926700592041,3.0,0.231603920459747,4.32192802429199,11.2090167999268,0.0,0.176676407456398,233.20133972168,256.53173828125,25.240629196167,10.0,6.0,0.0,10.0,1.0,0.0,0.0,0.0,1.0,0.133333340287209,1.331946849823,0.0,0.0,8.1,1.0,0.0166666675359011,0.1,0.0,4.0,0.0,9.4590129852295,2.28571428571429,52.1236839294434,0.0,0.0,-57.3383483886719,8.41463088989258,0.0,15.9949178695679,1.0,1.0,-11.3010692596436,113.003150939941,0.0,1.0,2.0,5.22839212417603,0.0,4.72432136535645,11.9885530471802,2.71582722663879,0.255492389202118,1.6944066286087,1.65004360675812,3.53277564048767,1.04202055931091,44.0,7.39734125137329,3.94154000282288,0.0,0.569565117359161,4.8425350189209,1.54012024402618,0.306654065847397,0.0,3.78362226486206,0.0,0.0853803232312202,259.955474853516,3.09851837158203,1.0,0.0333333350718021,4.0,0.0,0.0,0.0,1.0,2.03653573989868,37.5902,1.41711032390594,11.0,6.8018741607666,0.0,0.0,2.0,0.569035589694977,0.0,0.319035589694977,0.0,0.374725967645645,199.039993286133,0.226425871253014,-0.412215083837509,-1.15409994125366,-0.0812453031539917,1.0,10.0,0.0,10.0,0.186541929841042,4.0,0.0,4.5843939781189,1.67999994754791,0.0,5.0,0.0,0.0,71.5,0.0995842590928078,10.0,121.0,0.625274002552032,8.10000038146973,-0.343439698219299,0.687828958034515,0.0,4.0,0.0676767528057098,2.28571438789368,0.30299112200737,0.0,19.3295516967773,0.0,0.0,86.9744491577148,0.0,130.085997581482,0.25,95.6757278442383,-0.824999988079071,0.0,0.0,0.0,9.41371059417725,0.602334439754486,139.757278442383,0.0,8.31244945526123,0.0,11.8544330596924,0.0,-153.739166259766,71.5,0.0,11.1906356811523,-30.3011341094971,1.08925569057465,13.5502986907959,0.402368932962418,0.0,1.33925569057465,0.0,0.478291451931,13.0485763549805,0.199549213051796,1.37377345561981,1.0,22.793399810791,0.0,4.0,0.0,8.74410152435303,431.847991943359
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,2.0,2.4418,1017.81768798828,0.0,0.0,12.0,1303.4326171875,0.0,2.0,1125.32653808594,29.0,74.0,0.0,2.0,773.603576660156,0.0,0.0,0.0,0.0341497547924519,0.0,0.712593555450439,0.0,0.0,-0.0120241148397326,0.0,-0.00719576934352517,0.16666667163372,0.0,1.0,0.00160848628729582,0.536206662654877,0.284517794847488,0.0,0.0099826417863369,0.0,0.0,0.0,1.22984099388123,0.0,3.37860989570618,240.0,152.973541259766,0.0555555559694767,0.0,12.0,517.148254394531,0.0713587254285812,10.0,0.100000001490116,0.0,0.5,42.587963104248,0.0,0.0,0.906094670295715,0.0,0.275504916906357,1.53261888027191,0.0,0.0,0.612238883972168,0.0,71.1719970703125,0.0,0.662076830863953,4.90689039230347,32.2311210632324,0.0,0.765955209732056,312.030120849609,342.53955078125,24.297550201416,15.0,12.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.428152352571487,0.228866562247276,0.0,0.0,11.484375,1.0,0.0,0.125,0.0,5.36507936507936,0.0,5.73680257797241,3.5,74.9294357299805,0.0,0.0,-82.2558288574219,9.25030708312988,0.0,14.0040874481201,2.0,4.0,-8.61637020111084,44.2375526428223,0.0,2.0,2.0,8.48060989379883,0.0,5.58554124832153,11.8500003814697,4.92719125747681,0.320729106664658,3.65994000434875,1.43612575531006,11.8767204284668,2.36768674850464,74.0,10.6733617782593,14.3116302490234,0.0,1.50667929649353,7.23718357086182,1.83836734294891,1.10662662982941,0.0,6.48749780654907,0.0,0.493450403213501,426.849151611328,4.93752384185791,0.0,0.27498596906662,8.0,0.0,0.0,0.0,0.0,3.60103964805603,64.5148,3.21497464179993,18.0,12.8361959457397,0.0,0.0,10.0,1.65425360202789,1.0,1.06531405448914,0.0,0.337637603282928,690.02001953125,0.143217459321022,-0.370650857686996,0.478399991989136,-0.0388259999454021,0.0,16.0,0.0,16.0,0.0998508855700493,0.0,0.0,9.76798725128174,2.67000007629395,0.0,9.0,0.0,0.0,52.04,0.0958103984594345,7.0,404.0,0.662362396717072,11.484375,-0.303443014621735,0.727126359939575,0.0,5.36507940292358,0.0515776611864567,3.5,0.0939053297042847,0.0,34.4151000976562,0.0,0.0,146.993240356445,0.0,184.156995773315,0.0,161.365829467773,0.924000024795532,0.0,0.0,0.0,11.446252822876,0.503461003303528,159.056579589844,0.0,13.9848976135254,0.0,15.7199764251709,0.0,-174.608688354492,52.0400009155273,0.0,16.3323707580566,-18.290412902832,1.62954914569855,21.6647415161133,0.98559856414795,0.0,1.96420383453369,0.0,0.396458148956299,18.6647415161133,0.113046564161777,2.76322031021118,2.0,67.1517562866211,0.0,2.0,0.0,12.3323707580566,912.585571289062
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.0,1.0921,229.107192993164,0.0,0.0,5.0,260.798461914062,0.0,1.0,100.654312133789,11.0,30.0,0.0,0.0,39.8707580566406,0.0,0.0,0.0,0.315179973840714,0.0,,0.0,0.0,-0.123790875077248,0.144337564706802,-0.113162949681282,0.102062076330185,0.0,0.0,0.13036136329174,,0.102062076330185,0.333333343267441,-0.0509975180029869,0.0,0.0,0.0,,0.039283711463213,,44.0,,0.0226804614067078,0.0,5.0,,0.00925925932824612,4.0,0.0,0.0,0.5,,0.0,0.0,,0.0,,0.0,0.0,0.0,0.106345199048519,0.0,7.91300010681152,1.0,0.100116394460201,3.80735492706299,,1.0,0.0185185186564922,,,,7.0,5.0,1.0,7.0,1.0,0.0,0.0,0.0,1.0,0.0680413842201233,0.120062246918678,0.0,0.0,5.14285714285714,1.0,0.0,0.142857142857143,0.0,2.34375,0.0,,1.18518518518519,,0.0,0.0,,6.5589337348938,0.0,16.0007247924805,0.0,1.0,,,0.0,1.0,0.0,3.62589764595032,0.0,3.51624727249146,11.9939661026001,1.91954565048218,,1.13327074050903,,3.30192732810974,0.659336924552917,30.0,5.11288404464722,2.82842707633972,0.0,0.358319312334061,3.4318516254425,,0.084078885614872,0.0,2.55873084068298,0.0,0.0185185186564922,,2.05209517478943,0.0,0.0,3.0,0.0,1.0,0.0,0.0,1.41861128807068,24.0955,0.492799282073975,4.0,,0.0,0.0,0.0,0.20412415266037,3.0,0.0,1.0,,79.0199966430664,,,-0.346500009298325,,0.0,7.0,0.0,7.0,0.203258097171783,2.0,0.0,,1.78999996185303,0.0,3.0,0.0,0.0,30.21,,7.0,43.0,,5.14285707473755,-0.39732152223587,,0.0,2.34375,,1.1851851940155,,0.0,13.0711717605591,0.0,0.0,,0.0,92.0529975891113,0.0,,1.057000041008,0.0,0.0,0.0,,,,0.0,7.24682807922363,0.0,8.54893779754639,0.0,,30.2099990844727,0.0,7.99627590179443,,0.492799282073975,9.32836818695068,0.20412415266037,0.0,0.594861328601837,0.0,,5.10656118392944,,0.20412415266037,0.0,,0.0,1.0,0.0,2.66418385505676,216.849029541016
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,6.0,0.869100000000001,1258.4560546875,0.0,0.235702261328697,6.0,1595.05969238281,0.0,6.0,1509.5732421875,33.0,96.0,0.0,2.0,1138.25134277344,1.0,0.0,0.0,0.535376489162445,2.0,0.785764455795288,0.0,0.0,-0.235154151916504,0.0,-0.0994371995329857,0.170103460550308,0.111111111938953,0.0,0.194078221917152,0.542803406715393,0.223191991448402,0.40824830532074,-0.223642662167549,0.0,0.0,0.0,0.913221776485443,0.0,0.345696538686752,397.0,195.439483642578,0.0489014610648155,0.0,6.0,1068.80187988281,0.045953344553709,12.0,0.0,4.0,0.5,69.688720703125,0.0,0.0,0.750871121883392,0.0,0.198499113321304,2.8506121635437,0.0,0.0,0.646697044372559,0.0,77.7994995117188,4.0,0.694247782230377,5.32192802429199,49.8288269042969,0.0,0.634582579135895,405.448883056641,704.1005859375,27.4993667602539,20.0,6.0,4.0,21.0,1.0,0.0,0.0,0.0,5.0,0.348440557718277,2.93951034545898,0.0,0.0,16.3718820861678,1.0,0.0308992341160774,0.238095238095238,1.0,8.44444444444444,0.0,3.85536623001099,5.05785123966942,129.252014160156,0.0,2.0,-224.458435058594,9.70279121398926,0.0,15.9969301223755,2.0,1.0,-25.9657859802246,153.328414916992,0.0,5.0,2.0,10.7907609939575,0.0,4.82495021820068,11.8500003814697,5.84641981124878,0.362458527088165,3.88898468017578,1.41119194030762,6.87584495544434,2.55472803115845,96.0,14.3720331192017,11.6394462585449,0.0,1.53438186645508,9.70270824432373,2.35884666442871,0.928833067417145,0.0,8.13096714019775,0.0,0.391619235277176,462.129852294922,6.72186088562012,1.0,0.197994872927666,4.0,0.0,0.0,0.0,0.0,5.01123809814453,72.1609,3.76481556892395,27.0,17.842264175415,0.0,0.0,7.0,2.12914276123047,0.0,1.36514818668365,2.0,0.341224431991577,776.059997558594,0.132205575704575,-0.592568695545197,-1.71449995040894,-0.0685494989156723,0.0,21.0,0.0,21.0,0.244852110743523,5.0,0.0,14.5701951980591,2.33999991416931,0.0,11.0,0.0,0.0,80.32,0.0511830672621727,19.0,956.0,0.658775568008423,16.3718814849854,-0.34479957818985,1.14402651786804,0.0,8.44444465637207,0.0446811243891716,5.05785131454468,0.249128863215446,0.0,39.0143089294434,0.0,1.2108815908432,249.536865234375,0.0,258.17199420929,0.965489387512207,433.344512939453,0.101999998092651,0.0,0.0,1.12580001354218,16.9247131347656,0.444709867238998,210.009384155273,0.0,19.3636913299561,0.0,23.4033718109131,0.0,-364.701293945312,,0.0,23.3530979156494,-42.1893539428711,2.47415590286255,30.2110366821289,1.00886201858521,0.0,3.28970122337341,0.0,0.423678696155548,31.4837837219238,0.140928372740746,3.91275858879089,0.0,99.0574798583984,0.0,6.0,0.0,24.8203105926514,1127.11010742188
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,3.0,-0.1265,1289.5498046875,0.0,0.319035589694977,6.0,1617.03442382812,0.0,4.0,1647.79052734375,37.0,86.0,0.0,1.0,1444.73779296875,0.0,0.0,1.0,0.423909604549408,1.0,0.818179786205292,0.0,0.0,-0.160487040877342,0.0,-0.164350301027298,0.0833333358168602,0.5,5.0,0.148728415369987,0.652513325214386,0.107038088142872,0.0,0.00216780556365848,0.0,0.0,0.0,1.03798806667328,0.0,0.73228132724762,317.0,141.804153442383,0.0277777779847383,0.0,6.0,1100.47216796875,0.0320644564926624,11.0,0.0,1.0,0.454545468091965,73.7397003173828,0.0,0.142857149243355,0.83015525341034,0.0,0.185648679733276,2.10257887840271,0.0,0.0,0.910252571105957,0.0,81.6709976196289,1.0,1.15270662307739,5.24792766571045,42.0871810913086,4.0,1.29520225524902,380.163604736328,676.384582519531,27.9678516387939,19.0,6.0,0.0,19.0,0.0,0.0,0.0,0.0,8.0,0.474745899438858,1.50013506412506,0.0,0.0,17.0526315789474,0.833333313465118,0.0587843731045723,0.421052631578947,0.0,9.03125,0.0,3.98644590377808,5.87755102040816,147.430816650391,0.0,0.0,-262.307922363281,10.3184604644775,0.0,34.9698524475098,1.0,2.0,-28.310941696167,105.05290222168,0.0,8.0,2.0,12.0700979232788,0.0,4.10146331787109,11.9962062835693,7.09253787994385,0.30776983499527,4.93624353408813,1.66057527065277,11.577112197876,3.12122869491577,86.0,14.2507123947144,10.9631490707397,0.0,2.16621041297913,9.07891750335693,2.64426851272583,1.44670987129211,0.0,7.5752387046814,0.0,0.788060188293457,513.470153808594,5.72019958496094,0.0,0.385311663150787,4.0,0.0,0.0,0.0,1.0,4.05061149597168,78.3026,3.19717860221863,25.0,14.3665914535522,0.0,0.0,5.0,1.93070554733276,2.0,1.21269464492798,1.0,0.38536873459816,1027.06005859375,0.184056773781776,-0.685645520687103,1.22479999065399,-0.0740018412470818,0.0,19.0,0.0,19.0,0.295597225427628,7.0,0.0,10.6843357086182,2.23000001907349,0.0,10.0,0.0,3.0,71.01,0.0722501277923584,7.0,804.0,0.614631235599518,17.0526313781738,-0.349701702594757,1.09354782104492,0.0,9.03125,0.045217152684927,5.87755107879639,0.169844761490822,0.0,43.046272277832,0.0,0.0,235.139953613281,0.0,287.06099319458,0.0,418.359436035156,-0.565999984741211,0.0,0.0,0.0,17.2987613677979,0.524708032608032,238.359451293945,0.0,22.795726776123,2.0,36.6944198608398,0.0,-424.087554931641,66.5599975585938,1.0,24.2323989868164,-45.7718467712402,2.52585816383362,30.3392391204834,1.10649311542511,2.0,2.76043796539307,0.0,0.483353853225708,32.1542167663574,0.155233219265938,3.69580769538879,1.0,85.7792739868164,0.0,2.0,1.0,31.9696884155273,1175.71276855469
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,4.0,6.43300000000001,1729.32397460938,0.0,0.248005643486977,6.0,2116.28857421875,0.0,4.0,2239.41625976562,66.0,124.0,0.0,0.0,2128.32373046875,4.0,0.0,0.0,0.544975399971008,0.0,0.94630342721939,0.0,0.0,-0.3643958568573,0.0,0.196051120758057,0.0833333358168602,0.200000002980232,10.0,-0.035453774034977,0.549456655979156,0.096225045621395,1.26491105556488,-0.322182655334473,0.0,0.0,0.0,1.59775233268738,0.0,0.133787423372269,690.0,516.957702636719,0.0277777779847383,0.0,6.0,1656.18005371094,0.0277777779847383,17.0,0.0,2.0,0.470588237047195,41.4524230957031,0.0,0.0,0.929423570632935,0.0,0.150228843092918,5.00828838348389,0.0,0.0,1.36898148059845,0.0,106.09700012207,2.0,1.51242673397064,5.80735492706299,170.010711669922,6.0,1.42923772335052,657.866333007812,1364.02001953125,21.9320316314697,28.0,6.0,0.0,28.0,0.0,0.0,0.0,0.0,16.0,0.635919213294983,0.59382438659668,0.0,0.0,26.0357142857143,0.888888895511627,0.0448895953595638,0.571428571428571,2.0,15.7889273356401,0.0,0.513401627540588,10.0535395597858,112.554313659668,0.0,0.0,-233.370101928711,9.83025169372559,0.0,15.9979391098022,2.0,2.0,-15.592399597168,56.3746757507324,2.0,16.0,0.0,18.1681632995605,0.0,5.07698106765747,11.8900003433228,10.9991140365601,0.320478707551956,7.57551145553589,1.31491219997406,16.3074645996094,5.35370397567749,124.0,20.777811050415,19.6782150268555,0.0,3.17791032791138,13.5656108856201,5.52421092987061,2.07339024543762,0.0,10.5544385910034,0.0,1.06930863857269,742.400329589844,8.48372745513916,0.0,0.457961708307266,4.0,0.0,0.0,12.0,0.0,6.11735105514526,113.619,4.73459577560425,38.0,29.753978729248,0.0,0.0,4.0,2.94688487052917,8.0,1.70861983299255,2.0,0.176405936479568,3600.0400390625,0.185662925243378,-0.365760058164597,-0.770600020885468,-0.0244379080832005,0.0,28.0,0.0,28.0,0.295188248157501,11.0,2.0,22.6320171356201,3.66000008583069,0.200000002980232,16.0,0.0,7.0,52.6,0.0536987781524658,12.0,2388.0,0.823594093322754,26.0357151031494,-0.312484472990036,1.70763981342316,0.0,15.7889270782471,0.027457082644105,10.053539276123,0.0705764144659042,0.544508993625641,70.7861328125,0.0,8.30852031707764,525.487182617188,0.0,352.259990692139,0.0,1089.54516601562,7.65399980545044,0.0,0.0,3.53208184242249,17.5187587738037,0.33144548535347,140.908645629883,0.0,47.289867401123,0.0,31.0978755950928,0.0,-292.159973144531,52.5999984741211,0.0,29.9925518035889,-19.5203895568848,2.93108129501343,37.5414886474609,1.15181839466095,0.0,4.20715475082397,0.0,0.434010058641434,42.6492881774902,0.141805157065392,5.50676584243774,0.0,399.522155761719,0.0,4.0,2.0,43.9776573181152,1593.48608398438
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.0,1.2796,156.167953491211,0.0,0.0,5.0,155.737380981445,0.0,1.0,0.0,11.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.147537589073181,0.0,0.343233495950699,0.0,0.0,-0.0772636160254478,0.176776692271233,0.0034948168322444,0.0,0.0,2.0,0.0,0.58813202381134,0.0,0.0,0.0,0.0,0.0,0.0,0.287401109933853,0.0680413842201233,6.21948623657227,20.0,138.022537231445,0.0,0.0,0.0,116.11385345459,0.0,2.0,0.0,0.0,0.0,23.2485275268555,0.0,0.0,0.898113012313843,0.0,0.838823616504669,0.0,0.0,0.0,0.0,0.0,18.8031997680664,1.0,0.0,3.32192802429199,2.80822324752808,1.0,0.0,206.951538085938,87.1027069091797,11.107048034668,5.0,0.0,2.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.233965694904327,0.0,0.0,3.2,0.0,0.0,0.0,1.0,1.44,0.0,23.5781898498535,0.64,19.0161647796631,0.0,0.0,-8.00361061096191,5.96626329421997,0.0,15.9974174499512,0.0,0.0,-3.34959769248962,28.1086387634277,0.0,0.0,0.0,2.97716236114502,0.0,5.1578631401062,11.9969358444214,1.76595902442932,0.142794892191887,1.03125095367432,1.68989098072052,4.24264049530029,0.594819009304047,20.0,3.5355339050293,0.0,0.0,0.340206921100616,2.5,1.20856308937073,0.0,0.0,1.76776695251465,0.0,0.0,247.771881103516,1.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.883883476257324,18.708,0.0,0.0,3.14097738265991,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.249850869178772,101.01000213623,0.384772956371307,-0.105158373713493,-0.483700007200241,-0.0440099202096462,0.0,5.0,0.0,5.0,0.0796170309185982,0.0,0.0,1.64501309394836,1.78999996185303,0.0,1.0,0.0,0.0,13.14,0.091500535607338,3.0,15.0,0.750149130821228,3.20000004768372,-0.376168370246887,0.315726190805435,0.0,1.44000005722046,0.0402603559195995,0.639999985694885,0.101887002587318,0.0,11.8427581787109,0.0,0.0,57.0938949584961,0.0,64.0429983139038,0.0,24.0299396514893,0.757000029087067,0.0,0.0,0.0,3.06421804428101,0.738163769245148,68.9289855957031,0.0,8.47524166107178,0.0,5.77446889877319,0.0,-29.0111484527588,13.1400003433228,0.0,5.66418409347534,-12.1414794921875,0.0,5.66418409347534,0.0,0.0,0.0,0.0,0.363595217466354,0.0,0.210752800107002,0.0,0.0,6.52058362960815,0.0,0.0,0.0,0.0,156.441818237305
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,5.7372,2190.57788085938,0.0,0.372661560773849,24.0,3363.40087890625,0.0,0.0,3642.68139648438,32.0,120.0,0.0,0.0,2989.47094726562,0.0,0.0,0.0,0.0,0.0,0.859646201133728,0.0,0.0,0.0,0.0,0.0,0.307846754789352,0.0,0.0,0.0,0.514210760593414,0.675262272357941,0.0,0.0,0.0,8.0,0.0,3.38661266141571e-07,0.0,1.52656733989716,318.0,20.9487609863281,0.111542902886868,0.0,24.0,409.223266601562,0.208587795495987,9.0,0.0,0.0,0.444444447755814,29.5230960845947,0.0,0.0,1.0,0.0,0.0818469971418381,13.0823335647583,0.0,0.0,1.51496601104736,0.0,93.4252014160156,0.0,2.47072172164917,5.32192802429199,37.4963798522949,0.0,3.4527952671051,284.268310546875,212.439346313477,17.6867370605469,20.0,20.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.602670907974243,9.69201469421387,0.0,0.0,12.5347222222222,0.800000011920929,0.141056790947914,0.0,0.0,4.75,0.0,1.12740218639374,1.82082644628099,144.19059753418,0.0,0.0,-107.756484985352,11.6682014465332,0.0,12.1502704620361,8.0,0.0,-6.48144578933716,0.0,0.0,0.0,0.0,10.9282035827637,0.0,7.21006488800049,11.8500003814697,6.97008466720581,0.291009336709976,5.45373868942261,1.45891082286835,17.6548461914062,4.37090396881104,120.0,13.1040830612183,31.8787746429443,0.0,3.48949384689331,9.91581630706787,3.80588531494141,2.74007701873779,0.0,9.12849235534668,0.0,1.73870468139648,547.587890625,8.62400817871094,0.0,1.209477186203,12.0,0.0,0.0,0.0,0.0,8.1390266418457,87.652,7.58610868453979,40.0,13.6580944061279,0.0,0.0,12.0,5.71068239212036,0.0,4.73219299316406,0.0,0.480871766805649,916.0,0.278654187917709,-0.359364986419678,3.11319994926453,-0.0216154493391514,0.0,24.0,0.0,24.0,0.148047715425491,0.0,1.0,9.8522081375122,3.66000008583069,0.0,8.0,0.0,0.0,0.0,2.47956446486342e-08,20.0,680.0,0.519128203392029,12.534722328186,-0.152164399623871,0.38795480132103,0.0,4.75,0.0322993583977222,1.82082641124725,0.0,0.0,43.2015151977539,0.0,0.0,155.661880493164,0.0,240.219993591309,0.0,116.329208374023,5.95599985122681,0.0,0.0,0.0,9.68504333496094,0.511210978031158,263.319549560547,0.0,13.118483543396,0.0,20.0,0.0,-196.783920288086,0.0,0.0,24.0,-11.8363580703735,3.45332527160645,36.0,1.16105437278748,0.0,6.6857852935791,0.0,0.43348902463913,40.0,0.0842571407556534,11.0974588394165,0.0,51.1544876098633,0.0,0.0,0.0,35.0,1749.96716308594
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.0,1.0816,211.235198974609,0.0,0.0,6.0,211.081634521484,0.0,1.0,105.502426147461,11.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0791397169232368,0.0,0.445632696151733,0.0,0.0,-0.0437007546424866,0.0,0.000813454913441092,0.125,0.0,0.0,0.00331744039431214,0.570150315761566,0.0,0.0,0.0,0.0,0.0,0.0,2.3196640164258e-09,0.0,5.73062038421631,36.0,98.9690704345703,0.0286887660622597,0.0,6.0,102.360336303711,0.0,3.0,0.0,0.0,0.0,20.5485038757324,0.0,0.0,0.890393078327179,0.0,0.643164932727814,0.0,0.0,0.0,0.0,0.0,27.3862991333008,2.0,0.0,3.58496260643005,3.5020272731781,0.0,0.0,174.165771484375,71.4929809570312,11.0377054214478,6.0,6.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,0.0,0.079185962677002,0.0,0.0,4.16666666666667,0.0,0.0,0.0,0.0,2.22222222222222,0.0,17.5788917541504,1.33333333333333,18.7512359619141,0.0,0.0,-7.69716024398804,6.16526651382446,0.0,14.0030765533447,0.0,0.0,-2.37163615226746,27.3318557739258,0.0,0.0,0.0,3.33396482467651,0.0,5.71635961532593,11.8500003814697,1.84973108768463,0.175423175096512,1.02456390857697,1.55549144744873,6.08364343643188,0.566487431526184,24.0,4.24264049530029,0.0,0.0,0.312602013349533,3.0,1.63458657264709,0.172132596373558,0.0,2.12132024765015,0.0,0.0,222.030624389648,1.5,1.0,0.0,5.0,0.0,0.0,0.0,0.0,1.06066012382507,24.237,0.75,3.0,3.77704095840454,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.301555812358856,91.0100021362305,0.43276908993721,-0.123785085976124,-0.281399995088577,-0.0381404533982277,0.0,6.0,0.0,6.0,0.145878687500954,0.0,0.0,2.14245438575745,1.89999997615814,0.0,2.0,0.0,0.0,12.89,6.14148509825441e-10,6.0,27.0,0.698444187641144,4.16666650772095,-0.264029264450073,0.286703050136566,0.0,2.22222232818604,0.0442636981606483,1.33333337306976,0.109606929123402,0.0,13.2339649200439,0.0,0.0,43.4304084777832,0.0,74.0619983673096,0.0,17.8276672363281,-0.0410000011324883,0.0,0.0,0.0,2.75238943099976,0.588813722133636,75.1967010498047,0.0,6.78603506088257,0.0,6.35998821258545,0.0,-30.8673553466797,12.8900003433228,0.0,6.33237028121948,-9.51079845428467,0.0,6.33237028121948,0.0,0.0,0.0,0.0,0.396527409553528,3.16618514060974,0.203332528471947,0.0,0.0,7.27906847000122,0.0,1.0,0.0,0.0,211.321029663086
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.0,1.8856,513.632202148438,0.0,0.16666667163372,6.0,646.986633300781,0.0,1.0,496.295166015625,20.0,42.0,0.0,1.0,175.91911315918,2.0,0.0,0.0,0.0171017944812775,0.0,0.518728017807007,0.0,0.0,-0.00756432581692934,0.0,0.000468422949779779,0.0680413842201233,0.0,0.0,0.00116423820145428,0.564655601978302,0.20412415266037,0.0,-0.0036170668900013,0.0,0.0,0.0,0.16421914100647,0.0,4.26698112487793,67.0,189.092071533203,0.0240562614053488,0.0,6.0,212.201141357422,0.0620014108717442,5.0,0.0,0.0,0.400000005960464,22.5366821289062,0.0,0.0,0.946421086788177,0.0,0.487739443778992,1.65096366405487,0.0,0.0,0.602670907974243,0.0,43.0695991516113,0.0,0.524786233901978,4.16992521286011,11.8911361694336,2.0,0.638621687889099,265.778167724609,164.684127807617,14.2022075653076,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.394337564706802,1.20890021324158,0.0,0.0,7.11111111111111,0.666666686534882,0.0481125228106976,0.0,0.0,2.72222222222222,0.0,8.94946479797363,1.70414201183432,26.2622547149658,0.0,0.0,-16.2728805541992,8.31507873535156,0.0,14.0030784606934,2.0,3.0,-2.85425996780396,18.3488655090332,0.0,0.0,1.0,5.80940103530884,0.0,5.87873315811157,11.8500003814697,3.02670907974243,0.26476326584816,2.36004233360291,1.2358900308609,1.65096366405487,1.43473982810974,42.0,6.85337114334106,5.85380077362061,0.0,0.759900152683258,4.19837713241577,2.13229942321777,0.524786233901978,0.0,3.87279200553894,0.0,0.148059085011482,324.115417480469,2.86036610603333,0.0,0.0138888889923692,3.0,0.0,0.0,0.0,0.0,1.81676292419434,40.3284,1.33160018920898,10.0,7.32193899154663,0.0,0.0,4.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.223924398422241,328.010009765625,0.291220605373383,-0.138750270009041,1.09949994087219,-0.0243367701768875,0.0,9.0,0.0,9.0,0.139932289719582,0.0,0.0,5.02542018890381,2.23000001907349,0.0,4.0,0.0,0.0,26.02,0.0224283691495657,7.0,84.0,0.776075601577759,7.11111116409302,-0.302245378494263,0.480879694223404,0.0,2.72222232818604,0.0414706207811832,1.70414197444916,0.0535789132118225,0.200000002980232,22.5147228240967,0.0,2.44948983192444,91.0195388793945,0.0,110.094997406006,0.0,56.3984336853027,1.10800004005432,0.0,0.0,2.80396580696106,4.8637490272522,0.458141148090363,76.6861114501953,0.0,11.3652772903442,0.0,9.35998821258545,0.0,-47.5170135498047,26.0200004577637,0.0,9.16618537902832,-8.33447456359863,1.47827804088593,12.3323707580566,0.760079681873322,0.0,1.55802857875824,0.0,0.213093265891075,10.498556137085,0.200294524431229,2.07593297958374,1.0,20.9727973937988,0.0,1.0,0.0,4.33237028121948,475.755249023438
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1.0,2.7778,1435.625,0.0,0.117851130664349,12.0,1773.15185546875,0.0,1.0,1732.89318847656,43.0,98.0,0.0,1.0,1542.24584960938,1.0,0.0,0.0,0.291793048381805,1.0,0.637986958026886,0.0,0.0,-0.149667173624039,0.0,-0.101993225514889,0.20412415266037,0.0,4.0,0.203186631202698,0.477101534605026,0.144337564706802,0.0,-0.0878813937306404,0.0,0.0,0.0,2.25917530059814,0.0,0.296808838844299,406.0,195.95539855957,0.0641500279307365,0.0,12.0,862.901672363281,0.0357750318944454,12.0,0.0,0.0,0.5,42.5966873168945,0.0,0.0,0.9862659573555,0.0,0.239826425909996,0.793700516223907,0.0,0.0,1.02442514896393,1.0,98.2973022460938,0.0,1.22328150272369,5.39231729507446,63.748779296875,5.0,1.46049082279205,398.905944824219,571.924743652344,21.3752861022949,21.0,12.0,0.0,22.0,0.0,0.0,0.0,0.0,8.0,0.497566133737564,7.92478799819946,0.0,0.0,17.3553719008264,1.0,0.0912870913743973,0.363636363636364,1.0,9.9039780521262,0.0,1.31135702133179,6.328125,122.147109985352,0.0,0.0,-175.126373291016,10.4890012741089,0.0,34.9688529968262,1.0,2.0,-12.7722368240356,8.26592254638672,0.0,8.0,0.0,13.1686353683472,0.0,5.62158155441284,11.8500003814697,7.84575653076172,0.24432560801506,5.4960994720459,1.28175628185272,19.996166229248,3.62700366973877,98.0,14.9160032272339,11.8647785186768,0.0,2.43783378601074,10.2920246124268,3.15268087387085,1.68254327774048,0.0,8.34716320037842,0.0,0.754867374897003,593.590576171875,6.58003330230713,0.0,0.424824833869934,10.0,0.0,0.0,0.0,0.0,5.06657266616821,90.2287,4.03001117706299,26.0,15.8752384185791,0.0,0.0,11.0,2.12191319465637,1.0,1.40283596515656,0.0,0.337207525968552,1516.03002929688,0.198591083288193,-0.483465671539307,2.8150999546051,-0.0352598987519741,0.0,22.0,0.0,22.0,0.0910941958427429,9.0,0.0,10.4633827209473,3.10999989509583,0.0,11.0,0.0,3.0,13.67,0.142308115959167,7.0,1046.0,0.662792444229126,17.3553714752197,-0.343921095132828,0.950267612934113,0.0,9.90397834777832,0.0355155877768993,6.328125,0.0137340426445007,0.0,50.4314460754395,0.0,2.95595955848694,240.084136962891,0.0,281.656992912292,0.0,344.216613769531,3.43700003623962,0.0,0.0,1.19055080413818,12.8648548126221,0.448293387889862,202.950546264648,0.0,28.3665542602539,1.0,29.8472099304199,0.0,-290.976959228516,12.4700002670288,1.0,25.1144771575928,-21.221399307251,1.83813297748566,30.6127548217773,0.810617208480835,1.0,2.53463435173035,0.0,0.356361329555511,30.3243846893311,0.0527256280183792,3.28742074966431,0.0,154.149017333984,0.0,1.0,1.0,28.3983058929443,1308.46594238281
+InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,4.0,4.6076,3640.38134765625,0.0,1.89138031005859,0.0,5842.42822265625,0.488211423158646,4.0,6851.65673828125,58.0,178.0,0.235702261328697,0.0,5960.90869140625,4.0,0.0,0.0,0.539937973022461,0.0,0.802102744579315,0.253933906555176,2.0,-0.214192807674408,0.140210166573524,-0.0642691105604172,0.877354860305786,0.34456667304039,5.0,0.102373585104942,0.536942005157471,2.28262734413147,0.766309440135956,-0.143757075071335,0.235702261328697,0.0,0.235702261328697,2.06489419937134,0.131094351410866,0.38835683465004,583.0,221.625839233398,0.692025065422058,0.0,0.0,1129.83508300781,1.61046206951141,12.0,0.0,5.0,0.5,60.2414093017578,0.0,0.0,0.811678647994995,0.0,0.170813784003258,12.9276208877563,0.0,9.97608375549316,6.72138071060181,0.0,111.438301086426,1.0,11.7351980209351,5.85798120498657,56.2965965270996,4.0,16.5510921478271,431.542663574219,760.097961425781,17.9494190216064,29.0,0.0,2.0,33.0,0.0,0.0,0.0,0.0,3.0,2.52151727676392,1.61874723434448,0.0,0.221479803323746,20.8778696051423,1.0,1.21141815185547,0.0909090909090909,1.0,6.50892857142857,0.295956462621689,0.0,2.44421487603306,134.653121948242,0.0,0.0,-237.171371459961,13.5527124404907,0.0,34.9688529968262,1.0,0.0,-27.1285972595215,120.800498962402,6.0,3.0,0.0,18.3438720703125,0.0,4.42728090286255,11.9883785247803,11.2817268371582,0.275402128696442,10.8755655288696,1.61425173282623,5.746901512146,9.59222602844238,178.0,20.9303569793701,21.3274383544922,0.0,8.29401969909668,13.5590391159058,2.60091161727905,6.28064918518066,0.0,14.1850090026855,7.43776512145996,4.83944416046143,520.658935546875,12.4316234588623,0.0,3.42200231552124,0.0,0.0,0.0,9.0,0.0,11.31077003479,108.953,9.2979154586792,67.0,15.5805311203003,0.0,0.0,5.0,7.01617193222046,5.0,5.29202651977539,3.0,0.327248752117157,3032.05004882812,0.166933432221413,-0.576399803161621,1.27230000495911,-0.0659308880567551,0.0,33.0,0.0,33.0,0.259187608957291,4.0,0.0,10.9147253036499,3.54999995231628,0.0,11.0,0.0,2.0,60.44,0.132530406117439,6.0,1908.0,0.672751247882843,20.8778686523438,-0.377861171960831,1.18495082855225,3.0,6.50892877578735,0.0279821548610926,2.5592212677002,0.188321322202682,1.01290941238403,66.9649963378906,0.0,5.95322942733765,276.817108154297,0.0,387.712989807129,0.0,487.572021484375,3.28200006484985,0.0,0.0,8.54514408111572,11.5138244628906,0.54226553440094,209.916809082031,3.73503279685974,36.9130020141602,1.0,39.8106307983398,0.0,-369.737121582031,60.439998626709,0.0,36.6121978759766,-42.2919921875,9.49624252319336,60.6667709350586,3.60888528823853,1.0,17.2373962402344,1.10520946979523,0.535044133663177,77.2826919555664,0.147010937333107,26.6654853820801,0.0,130.495834350586,0.270455896854401,4.0,5.0,77.7437896728516,2815.54077148438
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,2.0,1.1823,354.005828857422,0.0,0.0,0.0,418.068145751953,0.0,2.0,240.808975219727,25.0,38.0,0.0,1.0,195.77961730957,4.0,0.0,0.0,0.252092689275742,1.0,0.716614246368408,0.0,0.0,-0.0883537828922272,0.0,-0.118175946176052,0.0,0.0,1.0,0.0974648296833038,0.571502685546875,0.0,0.333333343267441,-0.000637492572423071,0.0,0.0,0.0,1.06428241729736,0.0,4.59093618392944,65.0,257.901123046875,0.0,0.0,0.0,332.139312744141,0.0,5.0,0.0,0.0,0.400000005960464,26.1482906341553,0.0,0.0,0.858614265918732,0.0,0.429684996604919,0.0,0.0,0.333333343267441,0.507548272609711,0.0,37.693000793457,0.0,0.431605368852615,4.16992521286011,13.7846670150757,5.0,0.556940138339996,311.723083496094,283.235931396484,12.9592657089233,9.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,3.0,1.29494667053223,0.186364889144897,0.0,0.20412415266037,9.0,0.666666686534882,0.0,0.375,1.0,3.2396694214876,0.0,12.6529970169067,8.0,19.6743583679199,0.0,0.0,-17.8763961791992,8.01995182037354,0.0,15.9959182739258,0.0,0.0,-4.82118272781372,51.6828498840332,1.0,3.0,1.0,6.6399188041687,0.0,4.46358871459961,11.8900003433228,3.23659682273865,0.267903327941895,3.27239799499512,1.41649544239044,0.0,0.757548272609711,38.0,7.49156379699707,1.0,0.0,0.370601147413254,3.91650223731995,1.29378378391266,0.361803412437439,0.0,4.49318218231201,0.5,0.0,313.862213134766,1.47168779373169,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.721687853336334,37.3858,0.866025388240814,6.0,7.6198844909668,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.147237598896027,504.019989013672,0.169790476560593,-0.133782133460045,0.431699991226196,-0.0360804349184036,1.0,8.0,0.0,8.0,0.132441684603691,9.0,0.0,5.26181793212891,2.00999999046326,0.0,4.0,0.0,3.0,29.46,0.139671742916107,0.0,98.0,0.852762401103973,9.0,-0.390487909317017,0.774831771850586,1.0,3.23966932296753,0.0354518964886665,8.0,0.141385704278946,1.89736664295197,24.5926876068115,0.0,1.47557592391968,113.948837280273,0.0,116.074996948242,0.0,103.535499572754,1.07099997997284,0.0,0.0,1.41421353816986,4.73719549179077,0.442380636930466,53.8219795227051,2.82842707633972,19.4073123931885,0.0,10.5489377975464,0.0,-48.9033966064453,29.4599990844727,0.0,8.99627590179443,-13.1890249252319,1.03867518901825,12.9925518035889,1.96890842914581,0.0,0.82735025882721,0.0,0.402612060308456,7.10656118392944,0.23135744035244,1.44337570667267,0.0,28.6498203277588,0.353553384542465,2.0,1.0,5.33209180831909,354.895294189453
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,1.0,0.4241,73.0770034790039,0.0,0.0,0.0,42.6243476867676,0.0,1.0,15.6424789428711,7.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.201686650514603,0.0,0.608465433120728,0.0,0.0,-0.0500885471701622,0.0,-0.0941426753997803,0.0,0.0,1.0,0.0433878935873508,0.637585461139679,0.0,0.0,0.0,0.0,0.0,0.0,0.228294089436531,0.0,14.9300680160522,14.0,39.0323829650879,0.0,0.0,0.0,136.136383056641,0.0,3.0,0.0,0.0,0.333333343267441,44.69873046875,0.0,0.0,0.81554925441742,0.0,0.644758880138397,0.0,0.0,0.0,0.0,0.0,16.4715003967285,1.0,0.0,3.0,1.40518295764923,1.0,0.0,165.345291137695,77.1777038574219,16.4842586517334,4.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.122570008039474,0.0,0.0,4.0,0.5,0.0,0.333333333333333,0.0,3.0,0.0,34.6858215332031,4.0,36.8401985168457,0.0,0.0,-17.1957836151123,5.98385858535767,0.0,34.9693794250488,0.0,0.0,-8.22898197174072,53.796573638916,0.0,1.0,0.0,2.82659864425659,0.0,3.33474826812744,11.998706817627,1.44573426246643,0.189779415726662,0.629576742649078,1.53673720359802,1.0,0.188982233405113,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.708272695541382,0.0,0.0,1.0,0.0,0.0,237.861633300781,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.784,0.0,1.0,2.26427626609802,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.433085411787033,24.0200004577637,0.312803119421005,-0.202149912714958,0.350100010633469,-0.0967381373047829,0.0,3.0,0.0,3.0,0.143939793109894,4.0,0.0,1.32770943641663,1.46000003814697,0.0,2.0,0.0,2.0,17.07,0.100824311375618,2.0,10.0,0.566914618015289,4.0,-0.300961822271347,0.264616936445236,0.0,3.0,0.0565190985798836,4.0,0.184450745582581,0.0,8.50237941741943,0.0,0.0,48.2243118286133,0.0,75.4739980697632,0.0,22.5095100402832,0.570999979972839,0.0,0.0,0.0,4.80776929855347,0.610866189002991,126.312911987305,0.0,4.65762090682983,1.0,12.4872226715088,0.0,-58.9586791992188,17.0699996948242,0.0,5.28382921218872,-28.2144718170166,0.0,4.28382921218872,0.0,1.0,0.0,0.0,0.288285613059998,3.93198561668396,0.300661385059357,0.0,0.0,3.88414239883423,0.0,1.0,0.0,0.0,92.2391052246094
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,3.1603,541.497863769531,0.0,0.866025388240814,0.0,628.735656738281,0.288675129413605,0.0,319.885223388672,8.0,30.0,0.0,0.0,0.0,0.0,0.0,0.0,0.249357908964157,0.0,0.597106635570526,0.0,0.0,-0.0902454033493996,0.0,-0.121731474995613,0.0,0.0,0.0,0.0872979238629341,0.790293872356415,0.0,0.0,0.0,0.0,0.0,0.0,0.789725363254547,0.0,0.283172369003296,29.0,-259.862030029297,0.0,0.0,0.0,208.103439331055,0.0,3.0,0.0,0.0,0.333333343267441,42.2141418457031,0.0,0.0,0.957187116146088,0.0,0.225695297122002,0.0,0.0,1.0,3.78763914108276,0.0,36.3208999633789,0.0,0.954395353794098,3.80735492706299,3.48176002502441,2.0,0.0,39.3851318359375,24.2037792205811,5.3768835067749,7.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,2.21354651451111,8.33938884735107,0.0,0.420848786830902,7.0,0.5,1.43159306049347,0.166666666666667,0.0,1.85185185185185,0.541091322898865,15.020359992981,2.66666666666667,101.334762573242,0.0,0.0,-62.2743682861328,11.6964206695557,0.0,34.9729766845703,0.0,0.0,-12.4742851257324,14.4978284835815,0.0,1.0,0.0,6.74681758880615,0.0,7.06024980545044,11.998706817627,3.29882264137268,0.0889736041426659,4.30751323699951,1.64278888702393,0.0,2.22692251205444,30.0,6.07735013961792,0.0,0.0,0.0,2.94337558746338,1.01343631744385,0.0,0.0,3.52072596549988,0.0,0.0,324.134490966797,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.784,0.0,6.0,3.2902295589447,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.883693516254425,7.05000019073486,0.30801385641098,-0.543065905570984,2.88779997825623,-0.108782470226288,0.0,6.0,0.0,6.0,0.334519654512405,7.0,0.0,1.48706793785095,1.12999999523163,0.0,2.0,0.0,2.0,0.0,0.240021347999573,0.0,42.0,0.116306483745575,7.0,-0.139938309788704,0.0714751034975052,1.0,1.85185182094574,0.0158782359212637,2.66666674613953,0.042812891304493,0.0,15.0867929458618,0.0,0.0,13.3370780944824,0.0,201.286994934082,0.0,8.19618129730225,3.22900009155273,0.0,0.0,0.0,1.82078647613525,0.499998867511749,299.247161865234,0.0,3.19320702552795,5.0,45.5637664794922,0.0,-183.899658203125,0.0,0.0,15.7586870193481,-36.8372573852539,2.5980761051178,49.6097030639648,1.65470051765442,5.0,0.577350258827209,0.0,0.352496117353439,52.2765197753906,0.500237584114075,0.0,0.0,7.96214389801025,0.288675129413605,0.0,1.0,0.0,522.301208496094
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,6.0,2.9532,1975.638671875,0.0,0.232307806611061,12.0,2582.20556640625,0.0,6.0,2561.267578125,47.0,116.0,0.0,3.0,2231.0625,2.0,2.0,0.0,0.514551281929016,3.0,0.672004699707031,0.0,0.0,-0.298069924116135,0.0,0.0763043835759163,0.136082768440247,0.200000002980232,4.0,-0.0740996673703194,0.412867307662964,0.348461717367172,0.0,-0.0252956040203571,0.0,0.0,0.0,1.55893349647522,0.0,0.781853675842285,531.0,192.992385864258,0.0535190440714359,0.0,6.0,1657.87976074219,0.141539007425308,14.0,0.0,2.0,0.5,76.234619140625,0.0,0.0,0.840823590755463,0.0,0.168481737375259,6.06963872909546,0.0,0.0,1.62367284297943,0.0,100.696998596191,2.0,2.15419459342957,5.58496236801147,89.9438858032227,6.0,2.43075942993164,451.114410400391,1054.50512695312,30.0258045196533,24.0,6.0,0.0,25.0,1.0,0.0,0.0,0.0,6.0,0.89188665151596,4.0699028968811,0.0,0.0,20.3136,1.0,0.104443646967411,0.24,0.0,10.2222222222222,0.0,5.94493103027344,6.68244575936884,183.069549560547,0.0,2.0,-427.935302734375,11.7244691848755,0.0,34.9688529968262,2.0,3.0,-32.7729759216309,112.893730163574,0.0,6.0,4.0,15.3626708984375,1.0,3.98049855232239,11.8900003433228,9.23006629943848,0.14722740650177,7.09303569793701,1.28024566173553,4.02204656600952,4.89977693557739,116.0,17.5267333984375,11.4985065460205,0.0,3.43097805976868,11.4904022216797,6.83263635635376,2.27854037284851,0.0,10.1321659088135,0.0,1.42005097866058,596.342712402344,7.76786422729492,0.0,0.865180850028992,3.0,0.0,0.0,0.0,2.0,5.99651432037354,97.4773,4.55765247344971,33.0,17.8406085968018,0.0,0.0,4.0,2.96308016777039,1.0,2.03636264801025,0.0,0.363943547010422,1752.07995605469,0.38298225402832,-0.85073834657669,2.01740002632141,-0.0651529058814049,2.0,25.0,0.0,25.0,0.145626917481422,8.0,0.0,9.44903755187988,2.33999991416931,0.0,13.0,0.0,2.0,119.16,0.0873811915516853,9.0,1525.0,0.636056423187256,20.3136005401611,-0.393923997879028,1.48681747913361,0.0,10.222222328186,0.042335394769907,6.68244552612305,0.15917643904686,0.333333343267441,54.5802383422852,0.0,2.4551637172699,319.94677734375,0.0,347.721994400024,1.59817707538605,747.893432617188,0.679000020027161,0.0,0.0,3.82938742637634,21.2953948974609,0.495176643133163,258.122039794922,0.0,31.8037605285645,1.0,40.8293952941895,0.0,-603.374633789062,114.540000915527,0.0,32.2849731445312,-46.2088165283203,3.09129285812378,46.3916473388672,1.58041763305664,1.0,4.48162126541138,0.0,0.372201681137085,47.460319519043,0.0937473028898239,5.8220682144165,0.0,208.432113647461,0.0,6.0,2.0,48.7376441955566,1750.42810058594
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,3.0,-0.1635,102.004386901855,0.0,0.0,0.0,90.8186492919922,0.0,3.0,38.1896934509277,11.0,16.0,0.0,2.0,0.0,1.0,1.0,0.0,0.0986404120922089,1.0,0.570554733276367,0.0,0.0,-0.0489691384136677,0.0,0.00138602964580059,0.0,0.0,0.0,-0.00173709692899138,0.554071068763733,0.0,0.0,0.0,0.0,0.0,0.0,0.259846270084381,0.0,6.94929361343384,19.0,82.8776092529297,0.0,0.0,0.0,244.17692565918,0.0,3.0,0.0,1.0,0.333333343267441,52.3928146362305,1.0,0.0,0.658787846565247,0.0,0.45930016040802,0.0,0.0,0.0,0.0577350258827209,0.0,19.1849002838135,1.0,0.0,3.32192802429199,3.86548018455505,1.0,0.0,202.880325317383,153.426116943359,20.6119689941406,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.100000001490116,0.445155829191208,0.0,0.0,5.0,0.5,0.0,0.0,0.0,2.25,0.0,23.1652946472168,4.0,38.7468414306641,0.0,0.0,-29.3018932342529,5.71250486373901,0.0,15.9949159622192,0.0,0.0,-10.2614965438843,110.17162322998,0.0,0.0,2.0,2.97177743911743,0.0,4.16948843002319,11.9989995956421,1.20541250705719,0.19713594019413,0.676313042640686,1.30749297142029,0.0,0.186834469437599,16.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,1.28669452667236,0.0,0.0,1.80209517478943,0.0,0.0,212.711410522461,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,19.9252,0.0,2.0,3.82978963851929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.371660023927689,80.0299987792969,0.335970044136047,-0.281064003705978,-0.667200028896332,-0.0984283536672592,1.0,4.0,0.0,4.0,0.150434866547585,5.0,0.0,2.28324866294861,1.35000002384186,0.0,2.0,0.0,2.0,58.61,0.0678487047553062,4.0,18.0,0.628340005874634,5.0,-0.347354054450989,0.475175559520721,0.0,2.25,0.0638372600078583,4.0,0.341212183237076,0.0,10.5227575302124,0.0,0.0,65.5066146850586,0.0,68.0349988937378,0.0,49.5386924743652,-0.397000014781952,0.0,0.0,1.0,6.65525484085083,0.387522280216217,120.002708435059,0.0,5.89924192428589,0.0,6.49444532394409,0.0,-90.7507934570312,58.6100006103516,0.0,4.85826539993286,-31.7808456420898,0.40824830532074,5.21792840957642,0.40824830532074,0.0,0.0,0.0,0.365899562835693,2.719651222229,0.289791762828827,0.0,1.0,8.45865726470947,0.0,3.0,0.0,0.0,117.556098937988
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.0,1.8856,513.930419921875,0.0,0.16666667163372,6.0,647.2998046875,0.0,1.0,496.706481933594,20.0,42.0,0.0,1.0,177.267486572266,2.0,0.0,0.0,0.0173182040452957,0.0,0.532199442386627,0.0,0.0,-0.00708272028714418,0.0,0.000214335726923309,0.0680413842201233,0.0,0.0,-0.00383385550230742,0.582639813423157,0.20412415266037,0.0,0.00516740651801229,0.0,0.0,0.0,0.164610043168068,0.0,4.39689111709595,67.0,174.637145996094,0.0240562614053488,0.0,6.0,208.995788574219,0.0620014108717442,5.0,0.0,0.0,0.400000005960464,21.3671245574951,0.0,0.0,0.944656670093536,0.0,0.487908631563187,1.65096366405487,0.0,0.0,0.59795218706131,0.0,43.0695991516113,0.0,0.590509176254272,4.16992521286011,12.2072849273682,2.0,0.621011316776276,256.018585205078,158.585662841797,12.7856931686401,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.394337564706802,1.20890021324158,0.0,0.0,7.11111111111111,0.666666686534882,0.0481125228106976,0.0,0.0,2.72222222222222,0.0,9.11064052581787,1.70414201183432,27.4581050872803,0.0,0.0,-17.0083808898926,8.3963794708252,0.0,14.0030784606934,2.0,3.0,-2.89537525177002,18.6728420257568,0.0,0.0,1.0,5.80940103530884,0.0,5.80014562606812,11.8500003814697,3.02670907974243,0.240667030215263,2.36004233360291,1.31878471374512,1.65096366405487,1.42530250549316,42.0,6.85337114334106,5.85380077362061,0.0,0.825623095035553,4.19837713241577,2.33514451980591,0.459063321352005,0.0,3.87279200553894,0.0,0.165669485926628,318.727203369141,2.86036610603333,0.0,0.0138888889923692,3.0,0.0,0.0,0.0,0.0,1.81676292419434,40.3284,1.33160018920898,10.0,7.22937774658203,0.0,0.0,4.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.241201668977737,328.010009765625,0.323007702827454,-0.149407595396042,1.09949994087219,-0.0254339948296547,0.0,9.0,0.0,9.0,0.106735751032829,0.0,0.0,4.72962284088135,2.23000001907349,0.0,4.0,0.0,0.0,26.02,0.0227696001529694,7.0,84.0,0.758798360824585,7.11111116409302,-0.302252292633057,0.470022618770599,0.0,2.72222232818604,0.0378947593271732,1.70414197444916,0.0553433261811733,0.25,22.5147228240967,0.0,2.33481526374817,86.3806838989258,0.0,110.094997406006,0.0,53.5068092346191,1.10800004005432,0.0,0.0,2.94168281555176,4.31389331817627,0.518230020999908,81.3814544677734,0.0,11.3652772903442,0.0,9.35998821258545,0.0,-50.4101295471191,26.0200004577637,0.0,9.16618537902832,-8.58143138885498,1.47827804088593,12.3323707580566,0.760079681873322,0.0,1.55802857875824,0.0,0.217914864420891,10.498556137085,0.200358912348747,2.07593297958374,1.0,21.254674911499,0.0,1.0,0.0,4.16618537902832,476.004455566406
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,3.0,10.4663,4542.79345703125,0.0,1.10567438602448,6.0,6729.41943359375,0.203263133764267,3.0,7348.12646484375,100.0,236.0,0.0,0.0,6702.08447265625,5.0,0.0,0.0,0.461381554603577,0.0,0.763043940067291,0.0,1.0,-0.227630451321602,0.0833333358168602,-0.0861458033323288,0.47696790099144,0.0,15.0,0.133353546261787,0.483144581317902,1.06582605838776,0.5,-0.0011835447512567,0.0,0.0,0.0,4.11373949050903,0.0833333358168602,0.216067925095558,1761.0,392.968048095703,0.399425983428955,0.0,6.0,2110.37280273438,0.893241763114929,25.0,0.0,4.0,0.479999989271164,54.5928230285645,0.0,0.0,0.960943639278412,0.0,0.121911883354187,9.73582553863525,0.0,5.75059032440186,7.09309577941895,0.0,47.8146018981934,1.0,12.0242528915405,6.45943164825439,137.62287902832,9.0,16.3666038513184,609.228149414062,1557.50073242188,22.1106128692627,44.0,6.0,2.0,48.0,0.0,0.0,0.0,0.0,14.0,3.03668212890625,6.75272178649902,0.0,0.219913199543953,35.3107638888889,0.923076927661896,0.972487211227417,0.291666666666667,1.0,15.48,0.179558381438255,0.0416629426181316,7.84765625,178.52018737793,0.0,0.0,-456.389465332031,12.7248973846436,0.0,34.969856262207,4.0,2.0,-26.813684463501,32.2405700683594,4.0,14.0,0.0,29.7734088897705,0.0,4.8863673210144,11.8999996185303,19.0037002563477,0.0851535275578499,16.6085777282715,1.31574165821075,0.0,13.2548694610596,236.0,31.4845523834229,38.9654388427734,0.0,10.9536046981812,21.0837211608887,7.40357685089111,8.23471736907959,0.0,19.522518157959,7.5461630821228,6.18428897857666,793.247680664062,16.3239517211914,0.0,4.45480728149414,4.0,0.0,0.0,20.0,0.0,14.0724639892578,186.725,11.1420593261719,79.0,20.8221302032471,0.0,0.0,7.0,8.44656085968018,12.0,6.51268815994263,1.0,0.261978417634964,8924.0498046875,0.355562895536423,-0.669751644134521,-2.59859991073608,-0.0393490865826607,0.0,48.0,0.0,48.0,0.262490808963776,8.0,1.0,9.30481433868408,5.19999980926514,0.0,24.0,0.0,7.0,29.54,0.197565734386444,7.0,8379.0,0.738021552562714,35.3107643127441,-0.312112808227539,1.88676297664642,1.0,15.4799995422363,0.0267848894000053,7.84765625,0.0390563644468784,1.54697179794312,113.044410705566,0.0,12.0341920852661,502.910675048828,0.0,585.339984893799,0.0,1285.69848632812,4.80000019073486,0.0,0.0,8.45406913757324,18.2520503997803,0.444926530122757,216.260116577148,2.24225974082947,66.9135894775391,2.0,61.3344345092773,0.0,-552.872131347656,29.5400009155273,1.0,53.398307800293,-32.4822120666504,8.62204551696777,76.6710510253906,3.69371318817139,2.0,14.8657922744751,0.25,0.387670576572418,85.8773727416992,0.104098469018936,20.7547798156738,0.0,441.836029052734,0.235702261328697,3.0,5.0,87.629867553711,3793.55859375
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,2.0,2.3678,692.272216796875,0.0,0.0833333358168602,6.0,906.129028320312,0.0,0.0,735.337097167969,24.0,60.0,0.0,0.0,485.552154541016,1.0,0.0,0.0,0.301699161529541,0.0,0.829864978790283,0.0,0.0,-0.233780384063721,0.117851130664349,0.0791313424706459,0.234708055853844,0.0,3.0,0.00869257375597954,0.540516436100006,0.310301214456558,0.0,-0.00417374027892947,0.0,0.0,0.0,0.491490513086319,0.0294627826660872,0.99987292289734,140.0,184.790618896484,0.0580769516527653,0.0,6.0,395.451049804688,0.0647992268204689,7.0,0.0,0.0,0.428571432828903,34.9519195556641,0.0,0.0,0.882314383983612,0.0,0.338667839765549,1.65096366405487,0.0,0.0,0.473270982503891,0.0,49.5388984680176,0.0,0.643812596797943,4.58496236801147,17.0318393707275,1.0,0.595945954322815,304.621459960938,283.807800292969,15.7695827484131,12.0,6.0,0.0,13.0,1.0,0.0,0.0,0.0,2.0,0.235702261328697,0.0265038404613733,0.0,0.0,8.59171597633136,0.75,0.0138888889923692,0.153846153846154,2.0,3.80622837370242,0.0,8.54535961151123,1.8595041322314,50.8624725341797,0.0,0.0,-47.3872261047363,8.72925853729248,0.0,15.9959192276001,1.0,3.0,-8.14198589324951,49.9519271850586,0.0,2.0,0.0,7.16986751556396,0.0,5.32294368743896,11.8500003814697,4.28429269790649,0.358140707015991,2.93761372566223,1.29714024066925,5.57554531097412,1.9756555557251,60.0,8.38890552520752,8.83114051818848,0.0,1.38513076305389,5.89817810058594,1.4593198299408,0.811331570148468,0.0,4.91881608963013,0.0,0.448507010936737,374.500366210938,4.09520864486694,0.0,0.258580714464188,3.0,0.0,0.0,1.0,0.0,3.47019290924072,46.56,2.41545534133911,14.0,10.3137950897217,0.0,0.0,5.0,1.60457706451416,2.0,1.09054040908813,0.0,0.282318741083145,493.019989013672,0.141492024064064,-0.26302894949913,-0.162799999117851,-0.0451931469142437,0.0,13.0,0.0,13.0,0.206126391887665,3.0,0.0,8.36298561096191,2.33999991416931,0.5,6.0,0.0,3.0,18.46,0.0476536974310875,8.0,197.0,0.717681288719177,8.59171581268311,-0.316523253917694,0.668644785881042,0.0,3.80622839927673,0.0371527820825577,1.85950410366058,0.117685616016388,0.0,27.2055168151855,0.0,1.86186528205872,129.297271728516,0.0,152.107995986938,0.0,120.462867736816,2.64800000190735,0.0,0.0,0.669432938098907,6.69343566894531,0.379592329263687,119.830833435059,0.0,16.9504833221436,0.0,13.5489377975464,,-111.64323425293,18.4599990844727,0.0,14.3283681869507,-19.1823348999023,1.32770919799805,19.1028366088867,0.537457466125488,0.0,2.12406396865845,0.0,0.377031475305557,15.3283681869507,0.170934543013573,2.34669089317322,0.0,33.3439178466797,0.0,2.0,0.0,10.9962759017944,613.731811523438
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,3.0,3.5692,2103.46752929688,0.0,0.656827688217163,12.0,3153.36572265625,0.0,3.0,3470.5986328125,26.0,106.0,0.0,1.0,2836.1240234375,0.0,0.0,0.0,0.302769124507904,0.0,0.885336756706238,0.0,0.0,-0.0717527121305466,0.0,0.0102145653218031,0.16573129594326,0.200000002980232,0.0,-0.0514332093298435,0.539448976516724,0.453905135393143,0.0,-0.180026113986969,0.0,0.0,0.0,0.143070444464684,0.0,0.84326708316803,250.0,-69.1876525878906,0.0614449754357338,0.0,12.0,647.528869628906,0.17352993786335,8.0,0.0,2.0,0.5,54.9106826782227,0.0,0.0,0.853158354759216,0.0,0.228440493345261,17.2629127502441,0.0,0.0,2.17456483840942,0.0,86.3414001464844,0.0,3.44091868400574,5.24792766571045,28.1461296081543,0.0,4.74156284332275,211.562408447266,278.263854980469,16.5780849456787,19.0,12.0,0.0,21.0,0.0,2.0,0.0,0.0,0.0,1.01051509380341,1.45323026180267,0.0,0.0,13.9591836734694,1.0,0.262178868055344,0.0,0.0,5.080078125,0.0,4.0234203338623,2.08601177003169,138.216751098633,0.0,0.0,-181.79377746582,12.0512847900391,0.0,78.91943359375,4.0,7.0,-18.8716163635254,72.2919769287109,0.0,0.0,1.0,12.7085199356079,0.0,6.01527261734009,11.9988346099854,7.06558513641357,0.280363976955414,5.91639375686646,1.35336148738861,3.81983685493469,4.4208607673645,106.0,13.7316865921021,14.0497217178345,0.0,3.58255457878113,9.01974487304688,3.24275827407837,2.28682661056519,0.0,8.53448677062988,0.0,1.42971575260162,420.0205078125,7.78956651687622,0.0,0.776680588722229,5.0,0.0,0.0,0.0,0.0,6.83024263381958,79.5614,5.66599321365356,38.0,11.5617256164551,0.0,0.0,10.0,3.65047097206116,0.0,2.53844237327576,2.0,0.570268034934998,442.049987792969,0.280473530292511,-0.75006228685379,1.20550000667572,-0.077862337231636,0.0,21.0,0.0,21.0,0.197130918502808,0.0,0.0,8.1758975982666,2.45000004768372,0.0,7.0,0.0,0.0,60.16,0.0123744886368513,17.0,592.0,0.429731965065002,13.9591836929321,-0.300641745328903,0.565217971801758,0.0,5.080078125,0.0336739085614681,2.08601188659668,0.146841645240784,0.0,38.1115493774414,0.0,0.0,104.154815673828,0.0,373.966993331909,0.0,136.992767333984,1.80400002002716,0.0,0.0,0.0,8.1615982055664,0.497125327587128,280.750061035156,0.0,11.4884490966797,2.0,107.425109863281,0.0,-369.265014648438,60.1599998474121,0.0,33.1357192993164,-38.3325996398926,4.3491005897522,56.2714385986328,1.54314255714417,0.0,7.69994640350342,0.0,0.31678718328476,76.1769180297852,0.148967191576958,12.7544097900391,1.0,43.5010032653809,0.0,3.0,0.0,118.756385803223,1727.15197753906
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,3.0,0.8596,524.850402832031,0.0,0.117851130664349,6.0,662.774597167969,0.0,2.0,554.458435058594,20.0,46.0,0.0,2.0,267.417816162109,1.0,0.0,0.0,0.186346635222435,0.0,0.777408599853516,0.0,0.0,-0.0911379382014275,0.0,-0.0213753432035446,0.0680413842201233,0.0,0.0,0.0269944109022617,0.501892864704132,0.184195280075073,0.0,-0.0351531729102135,0.0,0.0,0.0,0.191743209958076,0.0,2.15777158737183,84.0,177.046051025391,0.0240562614053488,0.0,6.0,376.07177734375,0.0375987067818642,6.0,0.25,0.0,0.5,40.2445983886719,0.0,0.0,0.846487641334534,0.0,0.332431435585022,1.65096366405487,0.0,0.0,0.388455599546432,0.0,44.6988983154297,0.0,0.43373367190361,4.32192802429199,13.13623046875,0.0,0.356309950351715,268.637329101562,280.452239990234,21.6943416595459,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.23848395049572,2.21592998504639,0.0,0.0,8.1,1.0,0.0196418557316065,0.1,1.0,3.40828402366864,0.0,5.27326965332031,1.99111111111111,32.9937973022461,0.0,0.0,-34.444896697998,8.16068172454834,0.0,15.9949178695679,0.0,3.0,-6.68233394622803,55.2995338439941,0.0,1.0,2.0,5.79499959945679,0.0,4.83090114593506,11.9935121536255,2.92775654792786,0.261033535003662,2.00138759613037,1.21992087364197,1.65096366405487,1.2537579536438,46.0,7.56047773361206,5.85380077362061,0.0,0.752830326557159,4.73638200759888,2.24574089050293,0.381072014570236,0.0,4.06383609771729,0.0,0.162390694022179,304.929077148438,3.13352584838867,0.0,0.0253119710832834,3.0,0.0,0.0,0.0,0.0,2.33458280563354,41.8188,1.39430165290833,12.0,7.65008211135864,0.0,0.0,6.0,0.830066502094269,0.0,0.144337564706802,0.0,0.254258751869202,310.029998779297,0.293557733297348,-0.265441298484802,-1.48860001564026,-0.051495797932148,0.0,10.0,0.0,10.0,0.0930308029055595,2.0,0.0,5.21259832382202,1.89999997615814,0.0,5.0,0.0,0.0,61.27,0.0250642020255327,9.0,116.0,0.745741248130798,8.10000038146973,-0.347122937440872,0.778539597988129,0.0,3.40828394889832,0.0602238141000271,1.99111115932465,0.153512328863144,0.0,21.9899291992188,0.0,0.825481832027435,96.770851135254,0.0,128.089997291565,0.0,101.026916503906,0.0719999969005585,0.0,0.0,0.965489387512207,7.81492185592651,0.44500520825386,91.5912780761719,0.0,11.5280704498291,0.0,11.4944448471069,0.0,-95.6195449829102,61.2700004577637,0.0,10.9965543746948,-18.5502586364746,1.40924251079559,14.3289251327515,0.6910440325737,0.0,1.94750583171844,0.0,0.273022800683975,13.8823909759521,0.118950508534908,2.06838130950928,2.0,23.0308876037598,0.0,3.0,0.0,8.19063568115234,481.896209716797
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,2.4264,455.863525390625,1.0,0.232307806611061,6.0,567.701110839844,0.0,0.0,467.438720703125,17.0,46.0,0.0,0.0,224.225357055664,1.0,0.0,0.0,0.0564448907971382,0.0,0.567712366580963,0.0,0.0,-0.00296586193144321,0.0,-0.0134109333157539,0.0833333358168602,0.5,0.0,-0.00380472932010889,0.583549201488495,0.131445854902267,0.0,-0.00809740088880062,0.0,0.0,0.0,0.184323191642761,0.0,0.750065922737122,76.0,18.4041118621826,0.0277777779847383,0.0,6.0,164.532409667969,0.0402003787457943,5.0,0.0,0.0,0.400000005960464,22.3605480194092,0.0,0.0,1.0,0.0,0.243461221456528,1.0,0.0,0.0,0.463156819343567,0.0,8.38790035247803,0.0,0.491504997014999,4.32192802429199,9.37886428833008,1.0,0.390184938907623,167.274230957031,87.0552749633789,8.29984474182129,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.246155083179474,0.354501157999039,0.0,0.0,8.1,0.666666686534882,0.0480260848999023,0.1,0.0,3.40828402366864,0.0,11.1560001373291,1.99111111111111,47.0644454956055,0.0,0.0,-24.4939594268799,8.05840015411377,1.0,15.9959192276001,1.0,2.0,-4.44521188735962,0.0,0.0,1.0,0.0,5.57311105728149,0.0,3.64778113365173,11.8900003433228,2.91610550880432,0.165287867188454,2.04359650611877,1.3921138048172,3.96540641784668,1.31215047836304,46.0,7.56047773361206,4.29827976226807,0.0,0.768270313739777,4.71521425247192,2.49676299095154,0.382261961698532,0.0,4.16961240768433,0.0,0.118254981935024,316.144348144531,3.03412985801697,0.0,0.0327086187899113,4.0,0.0,0.0,0.0,0.0,2.33534574508667,40.001,1.34171581268311,12.0,6.00759363174438,0.0,0.0,5.0,0.565641164779663,0.0,0.240562617778778,2.0,0.470892876386642,199.029998779297,0.415601164102554,-0.245068863034248,0.595399975776672,-0.044475581496954,0.0,10.0,0.0,10.0,0.16107976436615,2.0,0.0,3.32650780677795,1.89999997615814,0.0,4.0,0.0,0.0,45.82,0.030681699514389,9.0,114.0,0.52910715341568,8.10000038146973,-0.137175694108009,0.275365591049194,0.0,3.40828394889832,0.0262533370405436,1.99111115932465,0.0,0.0,19.6915512084961,0.0,1.3731781244278,52.8828048706055,0.0,130.081996917725,0.0,27.5220317840576,3.00600004196167,0.0,0.0,1.41421353816986,2.62394881248474,0.568038403987885,148.8701171875,0.0,8.90844917297363,0.0,11.9089260101318,0.0,-77.4771347045898,34.1399993896484,0.0,11.2731170654297,-14.0607032775879,1.49826681613922,14.7710237503052,0.705118358135223,0.0,2.17455840110779,0.0,0.240526169538498,13.8269233703613,0.24844266474247,2.13370633125305,0.0,16.9173545837402,0.0,2.0,0.0,10.1587371826172,416.365631103516
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,4.0,1.0337,117.8623046875,0.0,0.0,0.0,136.361541748047,0.0,4.0,120.719718933105,17.0,32.0,0.0,0.0,42.1228370666504,3.0,0.0,0.0,0.57679146528244,0.0,0.730936050415039,0.0,0.0,-0.616615951061249,0.0,0.647864699363708,0.0,0.0,0.0,-0.425905048847198,0.522035360336304,0.0,1.5,0.106260575354099,0.0,0.0,0.0,0.603654325008392,0.0,1.20035588741302,41.0,195.530914306641,0.0,0.0,0.0,372.779235839844,0.0,4.0,0.0,0.0,0.5,34.3645439147949,0.0,0.0,0.775266349315643,0.0,0.265187621116638,0.0,0.0,0.0,0.410997480154037,0.0,28.0988006591797,0.0,0.329927980899811,4.0,12.5170726776123,0.0,0.0,270.145538330078,292.1005859375,15.3640756607056,8.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,3.0,0.182665541768074,0.0433472394943237,1.0,0.0186432246118784,8.0,1.0,0.0,0.428571428571429,3.0,3.11111111111111,0.0,2.43937420845032,2.22222222222222,25.7241497039795,0.0,0.0,-27.8147830963135,4.91875648498535,0.0,30.973762512207,0.0,0.0,-6.55060434341431,77.4792175292969,0.0,3.0,0.0,5.30414915084839,0.0,2.68936967849731,11.9965486526489,2.3207380771637,0.135124713182449,1.49315094947815,1.33907699584961,0.0,1.00673413276672,32.0,6.62132024765015,0.0,0.0,0.33557802438736,3.6819806098938,2.61552000045776,0.0,0.0,2.87132024765015,0.0,0.0,267.280944824219,2.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.75,28.6335,0.0,9.0,6.61700296401978,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.216424733400345,200.050003051758,0.395272612571716,-0.234013840556145,0.208199992775917,-0.0551121309399605,0.0,7.0,0.0,7.0,0.453101277351379,8.0,0.0,3.3978283405304,1.24000000953674,1.5,3.0,0.0,0.0,54.57,0.0912277549505234,5.0,64.0,0.783575296401978,8.0,-0.319630563259125,0.847257375717163,0.0,3.11111116409302,0.0445645302534103,2.22222232818604,0.224733680486679,0.75,18.1191368103027,0.0,0.0,93.1354217529297,0.0,131.002998352051,0.0,100.704650878906,-0.689999997615814,0.0,0.0,0.0,5.29692125320435,0.495763212442398,74.6146240234375,0.0,24.0248622894287,0.0,16.7482891082764,0.0,-80.6786499023438,54.5699996948242,0.0,17.7372817993164,-19.000467300415,2.03033018112183,18.3833332061768,0.926776707172394,0.0,1.81066012382507,0.0,0.321278393268585,11.9888277053833,0.419031977653503,0.0,0.0,24.4988040924072,0.176776692271233,4.0,0.0,3.0,122.145515441895
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,4.0,1.4497,706.84814453125,0.0,0.0,0.0,907.137756347656,0.0,4.0,643.481872558594,24.0,52.0,0.0,1.0,495.44091796875,0.0,0.0,1.0,0.22983606159687,2.0,0.805258572101593,0.0,0.0,-0.199945762753487,0.0,0.126803621649742,0.102062076330185,1.5,5.0,-0.0253921505063772,0.472064077854156,0.0721687823534012,0.0,-0.0150663023814559,0.0,0.0,0.0,0.791771769523621,0.0,0.815456986427307,103.0,147.199951171875,0.102062076330185,0.0,0.0,401.471618652344,0.0510310381650925,6.0,0.0,0.0,0.5,41.164665222168,0.0,0.0,0.825546503067017,0.0,0.25900411605835,0.0,0.0,0.0,0.462400943040848,0.0,31.3752994537354,0.0,0.758583724498749,4.45943164825439,12.542121887207,0.0,0.779020667076111,263.775329589844,278.422821044922,18.6644248962402,11.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,2.0,0.439539194107056,6.46786642074585,0.0,0.0323152802884579,9.09090909090909,1.0,0.0,0.181818181818182,0.0,3.6,0.0,6.1295747756958,3.78698224852071,44.3395195007324,0.0,1.0,-46.801700592041,9.6496353149414,0.0,31.9720706939697,0.0,0.0,-8.55798244476318,66.3535079956055,0.0,2.0,2.0,6.74370431900024,0.0,6.17334365844727,11.8999996185303,4.63450241088867,0.247570127248764,3.59427690505981,1.38717567920685,6.08364343643188,2.2754909992218,52.0,8.31999111175537,3.04182171821594,0.0,1.80025029182434,5.07829809188843,1.59993541240692,1.25003123283386,0.0,5.26882028579712,0.0,0.450892895460129,313.997192382812,2.62579250335693,0.0,0.246660634875298,0.0,0.0,0.0,3.0,1.0,2.25728917121887,39.7501,1.57320654392242,10.0,7.10605430603027,0.0,0.0,0.0,0.679412364959717,6.0,0.378354996442795,2.0,0.306494414806366,466.049987792969,0.225151017308235,-0.323514133691788,-2.54320001602173,-0.0591565668582916,0.0,11.0,0.0,11.0,0.333608150482178,5.0,0.0,4.71434736251831,1.57000005245209,0.0,5.0,0.0,0.0,77.61,0.111422136425972,5.0,160.0,0.693505585193634,9.09090900421143,-0.273441910743713,0.732016086578369,0.0,3.59999990463257,0.0490716211497784,3.78698229789734,0.174453496932983,0.0,25.6343097686768,2.0,0.0,100.327125549316,0.0,166.136998176575,0.0,105.898307800293,0.319000005722046,0.0,1.0,0.0,7.09902667999268,0.521444380283356,116.57536315918,0.0,21.3476905822754,0.0,19.8111476898193,0.0,-123.048812866211,74.7799987792969,0.0,20.9488468170166,-22.5002422332764,1.00310969352722,20.9859600067139,1.76478433609009,0.0,1.82685959339142,0.0,0.393667250871658,14.6682167053223,0.316032499074936,2.03098368644714,0.0,25.6202354431152,0.353553384542465,3.0,1.0,14.4983072280884,660.000671386719
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,2.5287,444.628234863281,0.0,0.0,0.0,499.55419921875,0.0,0.0,358.130035400391,20.0,34.0,0.0,0.0,128.432708740234,0.0,0.0,0.0,0.00488553149625659,0.0,0.64236718416214,0.0,0.0,-7.03271653037518e-05,0.0,-0.00294717820361257,0.102062076330185,0.0,3.0,-0.000382288068067282,0.423062145709991,0.0721687823534012,0.0,0.00081233453238383,0.0,0.0,0.0,0.943919241428375,0.0,1.61188435554504,60.0,209.141708374023,0.0680413842201233,0.0,0.0,171.4638671875,0.039283711463213,5.0,0.0,0.0,0.400000005960464,17.1297397613525,0.0,0.0,1.0,0.0,0.208656489849091,0.0,0.0,0.0,0.331927299499512,0.0,37.0376014709473,1.0,0.343013048171997,4.0,9.21306896209717,0.0,0.244531080126762,279.335113525391,137.029968261719,11.8165235519409,8.0,0.0,3.0,8.0,0.0,0.0,1.0,0.0,1.0,0.16666667163372,2.08167195320129,0.0,0.0,6.125,0.666666686534882,0.0,0.125,0.0,3.11111111111111,0.0,4.65243339538574,1.8,24.5345897674561,0.0,0.0,-12.0356302261353,8.69313049316406,0.0,12.1001262664795,0.0,0.0,-1.85712027549744,0.0,1.0,1.0,0.0,5.13782835006714,0.0,5.53627729415894,11.8999996185303,3.20790815353394,0.167877018451691,2.28023886680603,1.35350835323334,7.73231601715088,1.64295637607574,34.0,5.81999111175537,3.96540641784668,0.0,1.0310971736908,3.9318516254425,1.53951692581177,0.6429563164711,0.0,2.91228413581848,0.0,0.157134845852852,349.528503417969,2.30209517478943,0.0,0.0555555559694767,0.0,0.0,0.0,1.0,0.0,1.59538793563843,36.678,1.10517168045044,7.0,5.60809469223022,0.0,0.0,3.0,0.348461717367172,3.0,0.144337564706802,0.0,0.200823083519936,344.0,0.274516940116882,-0.0985153019428253,1.44280004501343,-0.0152010945603251,0.0,8.0,0.0,8.0,0.0464405082166195,2.0,0.0,3.12465834617615,2.33999991416931,0.0,4.0,0.0,2.0,0.0,0.168313711881638,2.0,64.0,0.799176931381226,6.125,-0.162179484963417,0.392042338848114,0.0,3.11111116409302,0.0338070392608643,1.79999995231628,0.0,0.0,22.0815162658691,0.0,2.00414514541626,97.6355743408203,0.0,96.0879974365234,0.0,47.8958778381348,3.60500001907349,0.0,0.0,0.5,4.13021183013916,0.447964519262314,70.1933898925781,0.0,13.118483543396,0.0,8.0,0.0,-34.4339027404785,0.0,0.0,8.0,-5.31321573257446,0.492799282073975,9.0,0.20412415266037,0.0,0.594861328601837,0.0,0.48248165845871,7.0,0.116024285554886,0.492799282073975,0.0,19.3618545532227,0.0,0.0,1.0,3.0,426.050231933594
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,6.223,6187.4697265625,0.0,6.40625,0.0,12246.8056640625,2.6875,0.0,13292.548828125,22.0,172.0,0.0,0.0,6848.66748046875,0.0,0.0,0.0,0.602841317653656,0.0,0.588476479053497,0.125,0.0,0.102716021239758,0.875,-0.126361042261124,3.5625,0.0,0.0,-0.694082379341125,0.410150408744812,11.3125,0.0,0.196705862879753,0.0,0.0,0.125,1.77187514305115,0.941946685314178,0.0,232.0,-473.56787109375,4.06130933761597,0.0,0.0,853.66650390625,13.5892601013184,6.0,0.0,0.0,0.333333343267441,70.9697036743164,0.0,0.0,1.0,0.0,0.0877137333154678,0.0,0.0,0.0,23.7589130401611,0.0,92.3588027954102,0.0,53.3493461608887,5.45943164825439,15.3650522232056,0.0,110.983833312988,0.0,0.0,0.0,22.0,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,5.75434112548828,34.2224998474121,0.0,0.888375282287598,14.3520710059172,0.5,8.13638210296631,0.0,0.0,2.33333333333333,3.53702473640442,3.34200167655945,0.478710002519526,224.266525268555,0.0,0.0,-404.269012451172,17.4356994628906,0.0,34.9799118041992,0.0,0.0,-33.6089706420898,0.0,8.0,0.0,0.0,18.6067218780518,0.0,9.8203125,11.9985313415527,10.3033609390259,0.0732738450169563,13.6068620681763,1.16490066051483,0.0,17.2899150848389,172.0,17.0,0.0,0.0,15.9015398025513,9.5,2.13744854927063,13.7587175369263,0.0,12.25,0.0,10.7297611236572,473.56787109375,15.0,0.0,7.26495933532715,0.0,0.0,0.0,0.0,0.0,13.75,97.546,11.8125,78.0,6.87090015411377,0.0,0.0,0.0,9.125,2.0,6.140625,0.0,1.0,214.119995117188,0.311087131500244,-1.80262756347656,5.84999990463257,-0.149861738085747,0.0,26.0,0.0,26.0,0.228884190320969,0.0,1.0,2.96157622337341,1.24000000953674,0.0,5.0,0.0,0.0,0.0,0.257881075143814,0.0,680.0,0.0,14.3520708084106,-0.189675450325012,0.0,10.0,2.33333325386047,0.0,0.478709995746613,0.0,0.0,43.7599983215332,0.0,0.0,0.0,0.0,545.545986175537,0.0,0.0,6.35799980163574,0.0,0.0,0.0,0.0,0.401108771562576,473.56787109375,0.0,5.03999996185303,12.0,114.553039550781,0.0,-853.66650390625,0.0,0.0,49.4208488464355,-70.9697036743164,19.625,133.881103515625,5.0,12.0,42.875,25.576530456543,0.353641510009766,318.319915771484,0.126115366816521,86.328125,0.0,33.4523048400879,0.75,0.0,0.0,321.417358398438,4164.9453125
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,3.0,3.8385,1714.18090820312,1.0,0.423946142196655,12.0,2375.431640625,0.0,3.0,2406.98168945312,36.0,120.0,0.0,1.0,1914.26245117188,1.0,1.0,0.0,0.255127787590027,1.0,0.97254204750061,0.0,0.0,-0.0238393116742373,0.0,-0.134345144033432,0.206930264830589,0.595275402069092,0.0,-0.0303812120109797,0.570821166038513,0.435882389545441,0.0,0.0746041536331177,0.0,0.0,0.0,0.642092764377594,0.0,0.923161268234253,432.0,63.9796295166016,0.0726673752069473,0.0,12.0,867.052856445312,0.118647456169128,11.0,0.0,2.0,0.454545468091965,52.0753211975098,0.0,0.0,0.91101336479187,0.0,0.200345665216446,6.72347736358643,0.0,0.0,1.13458657264709,0.0,33.880500793457,0.0,1.42490601539612,5.52356195449829,58.0759391784668,1.0,1.6287670135498,335.107055664062,479.279144287109,20.163330078125,23.0,12.0,2.0,25.0,0.0,0.0,0.0,0.0,3.0,0.610982358455658,0.0277888905256987,0.0,0.0,17.8112,0.833333313465118,0.0827620327472687,0.12,0.0,7.92,0.0,9.52267456054688,4.15879017013232,164.366775512695,0.0,1.0,-235.081802368164,,1.0,,3.0,5.0,-19.3461494445801,53.9467506408691,0.0,3.0,1.0,12.3153247833252,0.0,,,6.96616077423096,0.338847219944,5.13476133346558,1.46246421337128,8.92957592010498,3.50165772438049,120.0,16.3969764709473,17.8824920654297,0.0,2.35384774208069,11.0585508346558,3.2718551158905,1.60738503932953,0.0,10.0904054641724,0.0,0.771543741226196,552.287719726562,8.27890110015869,0.0,0.409838229417801,7.0,0.0,0.0,0.0,0.0,6.83906745910645,90.6437,5.78041744232178,37.0,18.2153911590576,0.0,0.0,13.0,3.55745267868042,0.0,2.48789691925049,3.0,0.447231948375702,938.059997558594,0.179620355367661,-0.63964319229126,0.166700005531311,-0.052639689296484,0.0,25.0,0.0,25.0,,2.0,0.0,14.3014430999756,2.67000007629395,0.0,10.0,0.0,0.0,87.28,0.0352500155568123,22.0,1204.0,0.552768051624298,17.8111991882324,,0.790583789348602,0.0,7.92000007629395,0.033259954303503,4.15879011154175,0.0889866128563881,0.0,44.2943077087402,0.0,1.4901704788208,203.153442382812,0.0,294.204993247986,1.0,290.555541992188,6.9210000038147,0.577350258827209,0.0,1.49918401241302,12.223705291748,0.44837874174118,271.127410888672,0.0,17.0856914520264,0.0,26.4033718109131,0.0,-387.773742675781,75.5999984741211,0.0,27.2975673675537,-31.9119930267334,3.67789196968079,38.4323196411133,1.59929239749908,0.0,5.69190645217896,0.0,0.443264305591583,41.7340431213379,0.143894895911217,8.2508716583252,0.0,106.336296081543,0.0,5.0,0.0,37.8409767150879,1460.64099121094
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,3.0,2.0001,529.390014648438,,0.0,6.0,645.596069335938,0.0,2.0,511.763366699219,20.0,50.0,0.0,2.0,331.091003417969,1.0,,0.0,0.186470657587051,2.0,0.922457575798035,0.0,0.0,-0.090660572052002,0.0,0.0124858040362597,0.0833333358168602,0.142857149243355,0.0,-0.00854060240089893,0.551906943321228,0.142258897423744,0.0,-0.0379810817539692,0.0,,0.0,0.483025163412094,0.0,4.37834310531616,115.0,91.2854080200195,0.0277777779847383,,6.0,371.881042480469,0.0248451996594667,7.0,0.0,1.0,0.428571432828903,48.4565582275391,0.0,0.0,0.630619466304779,1.0,0.338392823934555,0.965489387512207,0.0,0.0,0.259400397539139,0.0,45.7897987365723,1.0,0.290459334850311,4.45943164825439,13.4553709030151,1.0,0.271665543317795,220.230392456055,234.551208496094,18.5080413818359,11.0,6.0,0.0,11.0,0.0,,0.0,,1.0,0.249071195721626,0.103555239737034,,0.0,9.09090909090909,0.75,0.0,0.0909090909090909,,4.13265306122449,0.0,11.8632001876831,3.26530612244898,45.0244140625,,,-47.9521942138672,8.32169437408447,0.0,15.9959192276001,0.0,2.0,-10.4572849273682,128.978591918945,0.0,1.0,2.0,6.15104198455811,,4.69335746765137,11.8500003814697,3.21579432487488,0.327650487422943,2.17541480064392,1.34995627403259,3.30192732810974,1.14061212539673,50.0,8.26758480072021,6.29469060897827,,0.71400249004364,5.18154048919678,1.46714007854462,0.431203037500381,,4.75544691085815,0.0,0.141808107495308,220.19677734375,2.94016623497009,,0.0676819086074829,4.0,0.0,,0.0,,2.23148417472839,43.5046,1.74555850028992,11.0,8.48638343811035,0.0,,6.0,0.788991153240204,0.0,0.532657027244568,,0.369284301996231,290.029998779297,0.172881662845612,-0.393297582864761,0.321799993515015,-0.085769273340702,1.0,11.0,0.0,11.0,0.137440055608749,4.0,0.0,6.53621816635132,2.00999999046326,0.0,6.0,,2.0,52.82,0.0569176711142063,10.0,166.0,0.630715668201447,9.09090900421143,-0.360501110553741,0.671728909015656,,4.13265323638916,0.0530049987137318,3.26530623435974,0.369380563497543,0.0,22.7851371765137,0.0,0.894427180290222,76.8990325927734,,142.09299659729,0.0,81.8995056152344,0.61599999666214,,,1.14471423625946,6.46255207061768,0.437931329011917,128.94499206543,0.0,11.158863067627,0.0,12.9089260101318,,-137.329833984375,52.8199996948242,,11.9965543746948,-29.9485187530518,1.05047678947449,16.0482978820801,0.901047587394714,,1.38447082042694,0.0,0.360117971897125,12.3286466598511,0.205735564231873,1.6854807138443,,26.5737457275391,0.0,3.0,0.0,9.16246128082275,492.451721191406
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,3.0,3.0257,1110.23303222656,1.0,0.358304977416992,15.0,1585.07202148438,0.0,2.0,1339.57861328125,24.0,92.0,0.0,0.0,1113.43127441406,0.0,1.0,0.0,0.384926021099091,0.0,0.73223340511322,0.0,0.0,-0.209177553653717,0.214076176285744,-0.0547844134271145,0.411054402589798,0.5,0.0,0.150061786174774,0.562727987766266,0.671273171901703,0.666666686534882,-0.0731065422296524,0.0,0.0,0.0,6.55795083730482e-05,0.0628882050514221,1.63349974155426,260.0,25.3538055419922,0.104837149381638,0.0,5.0,586.191650390625,0.120751820504665,9.0,0.0,1.0,0.444444447755814,45.3378372192383,0.0,0.0,0.891815543174744,0.0,0.244399026036263,2.52506470680237,0.0,0.0,0.724245607852936,0.0,7.40290021896362,4.0,0.964957296848297,5.08746290206909,25.7629432678223,0.0,0.964431703090668,253.304748535156,308.536895751953,19.3176612854004,17.0,5.0,5.0,19.0,3.0,0.0,0.0,0.0,2.0,0.335732460021973,0.03515625,0.0,0.0,12.0554016620499,0.800000011920929,0.0592991858720779,0.105263157894737,0.0,4.93827160493827,0.0,0.604644179344177,2.29072315558802,109.702690124512,0.0,0.0,-133.622940063477,9.62836265563965,1.0,15.9969272613525,0.0,2.0,-12.5223579406738,52.064395904541,0.0,2.0,0.0,8.60783767700195,0.0,3.42927932739258,11.9884147644043,4.92225551605225,0.304928362369537,3.46727204322815,1.55008697509766,6.86643552780151,2.44121479988098,92.0,11.8280630111694,10.1808624267578,0.0,1.67827200889587,8.25401973724365,3.00929832458496,0.99939888715744,0.200000002980232,7.52682495117188,0.0,0.550380885601044,429.191284179688,6.45066022872925,0.0,0.30786919593811,2.0,0.0,1.0,0.0,0.0,5.41139984130859,61.716,4.00326442718506,24.0,11.5702257156372,0.0,0.0,7.0,2.89882826805115,0.0,1.97235119342804,2.0,0.473658680915833,404.059997558594,0.260089844465256,-0.576938152313232,-0.1875,-0.0540672577917576,0.0,19.0,0.0,19.0,0.27791365981102,3.0,0.0,8.56086158752441,2.00999999046326,0.0,8.0,0.0,0.0,76.26,5.66795415579691e-06,17.0,510.0,0.526341319084167,12.055401802063,-0.332781732082367,0.64110803604126,0.0,4.93827152252197,0.0401401221752167,2.29072308540344,0.108184479176998,0.0,29.7335510253906,0.0,0.0,121.904350280762,0.0,222.138995170593,0.0,148.485137939453,2.58500003814697,0.577350258827209,0.0,0.0,9.29673480987549,0.504258871078491,227.950942993164,0.0,14.1244487762451,0.0,20.4033718109131,0.0,-277.65478515625,76.2600021362305,0.0,21.7682266235352,-26.0201759338379,2.82367992401123,31.5116806030273,1.10549890995026,0.0,4.23187971115112,0.0,0.483100146055222,28.2619762420654,0.193092212080956,5.29344415664673,0.0,37.3348579406738,0.0,3.0,0.0,24.3769435882568,926.654541015625
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,6.0,-0.1574,399.000610351562,0.0,0.0,0.0,480.539245605469,0.0,2.0,376.570007324219,18.0,44.0,0.0,0.0,161.086120605469,0.0,2.0,0.0,0.130721837282181,0.0,0.674219906330109,0.0,0.0,-0.0536257512867451,0.0,0.0126407528296113,0.0833333358168602,0.142857149243355,4.0,-0.000114329952339176,0.371897369623184,0.117851130664349,0.0,-0.0702339708805084,0.0,0.0,0.0,0.501205801963806,0.0,1.84893012046814,100.0,150.295700073242,0.0500000007450581,0.0,0.0,203.943572998047,0.0447213612496853,7.0,0.0,0.0,0.428571432828903,23.4137401580811,0.0,0.0,1.0,0.0,0.276108384132385,0.0,0.0,0.0,0.364492356777191,0.0,36.1629981994629,0.0,0.341961145401001,4.32192802429199,7.55778121948242,4.0,0.287093758583069,250.818542480469,145.592956542969,10.1736612319946,10.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,2.0,0.200000002980232,0.0328334383666515,0.0,0.0,8.1,0.75,0.0,0.2,0.0,4.0,0.0,0.870130777359009,2.28571428571429,35.3178291320801,0.0,0.0,-20.5009860992432,7.13404893875122,0.0,16.0168724060059,0.0,0.0,-4.65178728103638,0.0,0.0,2.0,0.0,5.43377828598022,0.0,3.20574235916138,11.9989995956421,3.03005933761597,0.168459162116051,2.07062554359436,1.18019461631775,3.30192732810974,1.46339559555054,44.0,7.39734125137329,0.0,0.0,0.848634243011475,4.86370325088501,1.79552006721497,0.539520800113678,0.333333343267441,3.70324802398682,0.0,0.173742353916168,351.341369628906,3.12102699279785,0.0,0.0431815050542355,0.0,0.0,0.0,0.0,0.0,2.04798078536987,30.2964,1.47140455245972,11.0,5.19557237625122,0.0,0.0,0.0,0.902368903160095,0.0,0.402368932962418,2.0,0.286111563444138,234.059997558594,0.345586568117142,-0.166079550981522,-0.181199997663498,-0.0376843698322773,0.0,10.0,0.0,10.0,0.173813924193382,2.0,0.0,2.89884662628174,1.24000000953674,0.0,6.0,0.0,0.0,65.34,0.09646787494421,3.0,125.0,0.71388840675354,8.10000038146973,-0.275181621313095,0.414391726255417,0.0,4.0,0.0289566293358803,2.28571438789368,0.0,0.0,18.3783435821533,0.0,0.0,88.122932434082,0.0,136.069997787476,0.200000002980232,51.1528282165527,-0.512000024318695,2.0,0.0,0.0,3.57442831993103,0.552303791046143,100.522834777832,0.0,11.9816560745239,0.0,12.9888906478882,0.0,-58.3506164550781,65.3399963378906,2.0,12.4916486740112,-13.2400779724121,0.98559856414795,14.4364137649536,0.40824830532074,0.0,1.1148077249527,0.0,0.2559934258461,13.3530969619751,0.079826757311821,1.04044008255005,0.0,15.3620986938477,0.0,6.0,0.0,8.04834365844727,366.275207519531
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,4.0,3.4588,2025.01196289062,0.0,1.06674861907959,0.0,2885.89379882812,0.20412415266037,3.0,2677.8310546875,27.0,96.0,0.0,0.0,2071.3046875,0.0,0.0,0.0,0.508817732334137,0.0,0.933929324150085,0.0,0.0,-0.194331899285316,0.0641500279307365,-0.0395347066223621,0.347716152667999,0.25,2.0,-0.0138863427564502,0.520355045795441,0.615596115589142,0.0,0.00565024605020881,0.0,0.0,0.0,0.668029844760895,0.0372678004205227,0.0,235.0,-111.440620422363,0.184332758188248,0.0,0.0,743.08349609375,0.278502225875854,8.0,0.0,2.0,0.5,57.7463226318359,0.0,0.0,0.852713584899902,0.0,0.194431900978088,4.4615421295166,0.0,1.85053586959839,5.94472932815552,0.0,77.7978973388672,2.0,5.07513189315796,5.16992521286011,25.1238861083984,2.0,5.51774215698242,203.556549072266,291.694976806641,11.7305631637573,18.0,0.0,2.0,19.0,1.0,0.0,0.0,0.0,3.0,2.80946946144104,7.41854190826416,0.0,0.454568654298782,14.409972299169,1.0,1.65731203556061,0.157894736842105,0.0,5.17479191438763,0.584445416927338,5.37108373641968,2.65927977839335,163.342956542969,0.0,0.0,-234.069198608398,14.4949722290039,0.0,34.9720077514648,0.0,0.0,-23.861644744873,76.3759307861328,2.0,3.0,0.0,12.8249940872192,1.0,6.02031230926514,11.9985313415527,7.62444305419922,0.334810793399811,8.20241355895996,1.40796518325806,3.96540641784668,6.16645097732544,96.0,13.4996356964111,6.99928522109985,0.0,3.44831490516663,8.34304141998291,1.92678606510162,2.69017839431763,0.0,8.34166049957275,0.730296730995178,1.70590054988861,442.177795410156,6.90099382400513,0.0,1.16393792629242,0.0,0.0,0.0,0.0,0.0,4.82265472412109,72.5092,4.03859043121338,30.0,11.7811079025269,0.0,0.0,2.0,2.42504143714905,2.0,1.55934536457062,2.0,0.607453286647797,478.079986572266,0.163548812270164,-0.870475947856903,2.72370004653931,-0.0887386575341225,0.0,19.0,0.0,19.0,0.269728600978851,7.0,0.0,9.18629169464111,1.67999994754791,0.0,7.0,0.0,2.0,62.68,0.0567034818232059,5.0,567.0,0.392546683549881,14.4099721908569,-0.279619425535202,0.562516391277313,1.0,5.17479181289673,0.0226216930896044,2.65927982330322,0.147286430001259,0.0,37.9251365661621,0.0,0.0,105.55500793457,0.0,339.993993759155,0.0,151.259521484375,2.76999998092651,0.0,0.0,0.0,6.08292722702026,0.534293353557587,314.997161865234,0.0,17.6948623657227,4.0,56.8876953125,0.0,-451.388519287109,62.6800003051758,1.0,31.5867538452148,-46.0157623291016,5.07260036468506,73.2724914550781,2.13230037689209,4.0,5.97718906402588,0.0,0.353316783905029,90.4400482177734,0.188113421201706,8.53145694732666,0.0,48.729133605957,0.20412415266037,4.0,3.0,42.1304550170898,1708.55078125
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,2.0714,289.183959960938,0.0,0.0,0.0,263.730133056641,0.0,0.0,160.229598999023,11.0,20.0,0.0,0.0,32.0823135375977,0.0,0.0,0.0,0.149364098906517,0.0,0.602641463279724,0.0,0.0,-0.0248940158635378,0.0,-0.0746820494532585,0.0,0.0,2.0,-3.46944695195361e-18,0.579317688941956,0.0,0.0,0.0248940158635378,0.0,0.0,0.0,0.718906223773956,0.0,0.0,29.0,-86.6603775024414,0.0,0.0,0.0,143.021636962891,0.0,4.0,0.0,0.0,0.5,36.4487113952637,0.0,0.0,1.0,0.0,0.336679548025131,0.0,0.0,0.0,0.742307484149933,0.0,29.6690998077393,0.0,0.420848786830902,3.58496260643005,3.62744116783142,2.0,0.0,97.244270324707,49.4685668945312,5.25129413604736,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,2.0,0.327326834201813,4.8651123046875,0.0,0.0,6.0,1.0,0.0,0.4,0.0,3.2,0.0,22.1470375061035,3.0,51.70458984375,0.0,0.0,-26.3023414611816,9.03900241851807,0.0,34.9710578918457,0.0,0.0,-8.77112007141113,0.0,0.0,2.0,0.0,5.39324426651001,0.0,5.65861177444458,11.9986352920532,3.07471776008606,0.140858024358749,2.14031529426575,1.20786201953888,0.5,1.70443499088287,20.0,4.99156379699707,2.0,0.0,0.371153742074966,2.80806040763855,0.92996746301651,0.0,0.0,1.92166829109192,0.0,0.0,281.14892578125,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,31.081,0.0,4.0,3.44336032867432,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.654118299484253,70.0299987792969,0.270075559616089,-0.332752704620361,2.2056999206543,-0.11096403002739,0.0,5.0,0.0,5.0,0.114917285740376,6.0,0.0,1.79448676109314,1.46000003814697,0.0,3.0,0.0,3.0,0.0,0.208780407905579,0.0,31.0,0.345881730318069,6.0,-0.213589757680893,0.175951480865479,0.0,3.20000004768372,0.018677981570363,3.0,0.0,0.0,15.1539649963379,0.0,0.0,27.3401203155518,0.0,142.391996383667,0.0,13.908034324646,2.37899994850159,0.0,0.0,0.0,1.47639560699463,0.292324870824814,183.904647827148,0.0,6.72603511810303,3.0,29.1382598876953,0.0,-93.5530624389648,0.0,0.0,10.8552122116089,-31.197416305542,0.577350258827209,12.8069496154785,0.288675129413605,3.0,0.288675129413605,0.0,0.336219489574432,23.3289813995361,0.192337721586227,0.0,0.0,8.27052211761475,0.0,0.0,1.0,8.71275329589844,310.086273193359
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,2.0,-0.9205,37.9149513244629,0.0,0.0,0.0,16.9173698425293,0.0,2.0,0.0,9.0,6.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0300061777234077,1.0,0.858423948287964,0.0,0.0,-0.0123257851228118,0.0,-0.00267730373889208,0.0,0.0,0.0,0.0,0.606154680252075,0.0,0.0,0.0,0.0,0.0,0.0,0.195730805397034,0.0,6.79019737243652,6.0,99.342658996582,0.0,0.0,0.0,158.917510986328,0.0,2.0,0.0,0.0,0.5,29.6469497680664,1.0,0.0,0.827267944812775,0.0,0.506360113620758,0.0,0.0,0.0,0.0,0.0,14.2807998657227,0.0,0.0,2.58496260643005,1.48860418796539,0.0,0.0,198.014450073242,106.064788818359,15.9219560623169,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.834664940834045,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,0.0,11.0509309768677,0.0,29.274564743042,0.0,1.0,-15.6806764602661,4.61719274520874,0.0,14.1130752563477,0.0,0.0,-4.07201719284058,51.2472305297852,0.0,0.0,2.0,2.0773503780365,0.0,3.95105862617493,11.9999990463257,0.788675129413605,0.270069032907486,0.288675129413605,1.26287794113159,0.0,0.0,6.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.583768546581268,0.0,0.0,0.70710676908493,0.0,0.0,245.439025878906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.2471,0.0,0.0,2.54260873794556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.332579612731934,58.0200004577637,0.229594334959984,-0.178143486380577,-0.913600027561188,-0.0462609715759754,0.0,2.0,0.0,2.0,-0.00142072385642678,3.0,0.0,1.7631094455719,1.35000002384186,0.0,1.0,0.0,0.0,38.05,0.0769803076982498,2.0,4.0,0.667420387268066,3.0,-0.3771812915802,0.35749813914299,0.0,2.0,0.0536659732460976,0.0,0.172732070088387,0.0,7.96075820922852,0.0,0.0,58.7481651306152,0.0,40.0249996185303,0.0,31.4679641723633,-0.790000021457672,0.0,0.0,0.0,4.72382545471191,0.40783479809761,98.6717987060547,0.0,5.23924207687378,0.0,3.71997618675232,0.0,-52.8527221679688,38.0499992370605,0.0,2.52617335319519,-13.7249946594238,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.248888462781906,0.0,0.261896342039108,0.0,1.0,4.23266839981079,0.0,2.0,0.0,0.0,55.1303482055664
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,4.6592,1146.26867675781,,0.666666686534882,6.0,1599.27185058594,0.0,0.0,1551.85754394531,13.0,60.0,0.0,1.0,752.326538085938,0.0,,0.0,0.226349651813507,1.0,0.395747035741806,0.0,0.0,-0.00179769203532487,0.0,-0.111216224730015,0.0370370373129845,0.0,0.0,-0.0553342513740063,0.489688515663147,0.222222223877907,0.0,-4.31625630881172e-06,0.0,0.0,0.0,4.78273811665986e-08,0.0,6.47083139419556,102.0,-247.17268371582,0.015625,,6.0,374.909149169922,0.0955731347203255,5.0,0.0,0.0,0.200000002980232,56.9808692932129,0.0,0.0,0.850539922714233,1.0,0.362385421991348,9.1254653930664,0.0,0.0,2.30384564399719,0.0,56.1422996520996,0.0,2.87501883506775,4.58496236801147,8.5256290435791,0.0,3.63859963417053,67.1409759521484,65.988883972168,11.1807069778442,12.0,6.0,0.0,12.0,0.0,,0.0,,0.0,0.764585077762604,7.20278263092041,,0.0,10.0833333333333,0.25,0.384815126657486,0.0,,3.39506172839506,0.0,10.0623168945312,1.5625,119.89640045166,,,-117.839065551758,11.1922044754028,0.0,34.9729766845703,0.0,6.0,-17.4706840515137,57.0122413635254,0.0,0.0,1.0,9.11668109893799,,6.18343162536621,11.9985628128052,4.55834054946899,0.162481740117073,3.80834031105042,1.15893375873566,0.0,3.44343066215515,60.0,9.46410179138184,0.0,,1.72171533107758,5.46410179138184,2.64124965667725,0.860857665538788,0.0,5.154700756073,0.0,0.383553832769394,324.4423828125,4.97606754302979,,0.0962037816643715,0.0,0.0,,0.0,,2.87293410301208,53.1568,1.65868926048279,21.0,5.86912631988525,0.0,,6.0,0.829344630241394,0.0,0.222222223877907,,0.823987007141113,37.060001373291,0.450024336576462,-0.809848010540009,2.68379998207092,-0.12006713449955,0.0,12.0,0.0,12.0,0.171827271580696,0.0,0.0,3.22787666320801,1.46000003814697,0.0,4.0,,0.0,20.23,8.14897749279453e-09,7.0,174.0,0.176012992858887,10.0833330154419,-0.356198877096176,0.172992751002312,0.0,3.3950617313385,0.0293107107281685,1.5625,0.149460092186928,0.0,22.9287929534912,0.0,0.0,25.611234664917,,265.329993247986,0.0,25.1717643737793,3.61999988555908,0.0,,0.0,4.26493215560913,0.430033683776855,314.313659667969,0.0,3.19320702552795,5.0,51.3382377624512,,-308.920257568359,20.2299995422363,,22.0907783508301,-45.800163269043,3.64273452758789,38.1815567016602,1.15470051765442,,4.97606754302979,0.0,0.23921149969101,77.8965454101562,0.221260190010071,7.01965713500977,0.0,14.3947553634644,0.0,1.0,0.0,58.8057632446289,991.575927734375
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,3.0,1.1065,390.847686767578,0.0,0.0,0.0,404.295654296875,0.0,3.0,308.289916992188,24.0,38.0,0.0,0.0,239.66650390625,3.0,1.0,0.0,0.242552220821381,0.0,0.848367989063263,0.0,0.0,-0.122617870569229,0.0,-0.03256731107831,0.0,0.0,1.0,0.0492390729486942,0.587588429450989,0.0,0.0,-0.00333867105655372,0.0,0.0,0.0,0.935384571552277,0.0,3.52734756469727,98.0,224.32536315918,0.0,0.0,0.0,304.252410888672,0.0,7.0,0.0,0.0,0.428571432828903,29.6703147888184,0.0,0.0,0.810623824596405,0.0,0.348448485136032,0.0,0.0,0.0,0.349509388208389,0.0,40.8586006164551,1.0,0.179766267538071,4.32192802429199,16.3180465698242,2.0,0.0936020165681839,299.643035888672,243.137786865234,12.9222583770752,10.0,0.0,2.0,9.0,0.0,0.0,0.0,0.0,4.0,0.523718357086182,0.000778410001657903,0.0,0.0,10.0,0.75,0.0,0.444444444444444,0.0,5.76,0.0,15.7881574630737,7.0,28.2411708831787,0.0,0.0,-22.9155864715576,7.59640550613403,0.0,16.0059261322021,0.0,0.0,-6.2798638343811,71.0086288452148,1.0,4.0,0.0,6.74183320999146,0.0,3.60474610328674,11.9886617660522,3.3705108165741,0.312302798032761,2.60667157173157,1.43511748313904,1.31037068367004,0.993149876594543,38.0,7.98312759399414,1.39247667789459,0.0,0.413965612649918,4.66390228271484,1.30920922756195,0.187882915139198,0.0,3.83817052841187,0.0,0.15982511639595,303.952087402344,2.17532134056091,0.0,0.0222222227603197,0.0,0.0,0.0,3.0,0.0,1.07868528366089,41.774,0.581224262714386,8.0,8.96894264221191,0.0,0.0,0.0,0.485702246427536,1.0,0.16666667163372,1.0,0.200868189334869,439.029998779297,0.145971417427063,-0.162989422678947,-0.0278999991714954,-0.044666163623333,0.0,9.0,0.0,9.0,0.286287605762482,10.0,0.0,6.72434854507446,1.89999997615814,0.0,6.0,0.0,4.0,32.67,0.104291513562202,5.0,146.0,0.79913181066513,10.0,-0.360255837440491,0.648435354232788,0.0,5.76000022888184,0.0344629660248756,7.0,0.189376160502434,0.721124768257141,24.6571025848389,0.0,2.85128545761108,112.354370117188,0.0,128.089997291565,0.0,91.167121887207,1.88100004196167,1.0,0.0,1.75441062450409,4.84533929824829,0.457210868597031,75.3176803588867,0.0,18.24289894104,0.0,11.4944448471069,0.0,-61.114631652832,32.6699981689453,1.0,10.1906356811523,-16.7480564117432,0.78147441148758,11.218207359314,0.696923434734344,0.0,0.55258584022522,0.0,0.390318095684052,9.21792888641357,0.25725257396698,0.34552201628685,0.0,33.5217208862305,0.0,3.0,1.0,6.83064794540405,399.307891845703
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,1.0,5.1946,1345.15515136719,2.0,0.851455628871918,6.0,1871.46203613281,0.144337564706802,1.0,2122.20458984375,39.0,112.0,0.0,0.0,2102.1337890625,2.0,0.0,0.0,0.465274930000305,0.0,0.822319984436035,0.0,0.0,-0.204728439450264,0.0,0.0219641383737326,0.0555555559694767,1.44224953651428,4.0,0.0942933037877083,0.441487580537796,0.124002821743488,0.0,-0.0348346643149853,0.0,0.0,0.0,2.03235721588135,0.0,0.0,309.0,-26.5059032440186,0.020833333954215,0.0,6.0,855.040832519531,0.0383675172924995,9.0,0.0,0.0,0.444444447755814,48.5129585266113,0.0,0.0,1.0,0.0,0.177592813968658,3.53277564048767,0.0,1.63299322128296,1.13761103153229,0.0,42.1492004394531,0.0,1.59590184688568,5.52356195449829,48.4170303344727,5.0,2.02821898460388,267.168395996094,407.3154296875,9.39044857025146,23.0,6.0,0.0,23.0,0.0,0.0,0.0,0.0,8.0,0.588813781738281,0.322510421276093,0.0,0.0134987309575081,21.0434782608696,0.800000011920929,0.114049226045609,0.347826086956522,0.0,8.90909090909091,0.00449957698583603,0.0,5.5,164.705093383789,0.0,0.0,-251.103530883789,10.7771339416504,2.0,19.0004138946533,1.0,4.0,-21.9415740966797,0.0,0.0,8.0,0.0,12.5916547775269,0.0,3.66730070114136,11.9989995956421,6.91943359375,0.202881917357445,4.86213111877441,1.25055766105652,4.84461307525635,3.09367704391479,112.0,17.7840919494629,8.86262512207031,0.0,2.24543881416321,10.6284465789795,3.21018218994141,1.54535627365112,0.908560276031494,10.2648763656616,1.37001347541809,0.897377729415894,560.842712402344,6.90275955200195,0.0,0.401316970586777,2.0,0.0,0.0,2.0,0.0,5.49538612365723,81.883,4.86656904220581,37.0,13.2334747314453,0.0,0.0,5.0,3.78215932846069,2.0,2.03072142601013,4.0,0.523630440235138,1015.09997558594,0.242580443620682,-0.798308312892914,0.567900002002716,-0.0697566494345665,0.0,23.0,0.0,23.0,0.396390616893768,7.0,0.0,7.99093532562256,1.78999996185303,0.0,8.0,0.0,3.0,94.88,0.153576985001564,13.0,1082.0,0.476369559764862,21.043478012085,-0.290773004293442,0.726256132125854,1.0,8.90909099578857,0.0167434625327587,5.5,0.0,0.16666667163372,41.7276878356934,0.0,3.57098054885864,149.839447021484,3.0,319.153991699219,0.0,228.439895629883,4.84499979019165,0.0,0.0,1.555304646492,5.26656484603882,0.412982106208801,293.67431640625,0.25,25.5923118591309,3.0,31.6839733123779,0.0,-447.725402832031,71.5199966430664,1.0,27.7901458740234,-39.1225090026855,4.56718683242798,43.4582748413086,2.72697305679321,0.0,6.19432258605957,0.0,0.396087914705276,45.1969032287598,0.273385167121887,9.86476612091064,0.0,113.785263061523,0.288675129413605,5.0,0.0,52.2169647216797,1154.609375
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,1.9864,151.20263671875,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,5.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.623540103435516,0.0,0.0,-0.109680347144604,0.0,0.0365601144731045,0.0,0.0,0.0,0.0,0.400001734495163,0.0,0.0,0.0,0.0,0.0,0.0,0.450002431869507,0.0,14.745135307312,9.0,-177.456848144531,0.0,0.0,0.0,102.80339050293,0.0,2.0,0.0,0.0,0.5,36.5467529296875,0.0,0.0,0.927456796169281,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,21.364200592041,0.0,0.0,3.0,1.38461232185364,0.0,0.0,53.8984069824219,19.4246025085449,8.75382328033447,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.841697573661804,2.6153359413147,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,22.7199974060059,0.0,65.9949340820312,0.0,0.0,-23.7841053009033,8.48476219177246,0.0,34.9710578918457,0.0,0.0,-7.92803478240967,20.6932125091553,0.0,0.0,0.0,3.97903060913086,0.0,5.93843698501587,11.9994735717773,1.96396100521088,0.0434707663953304,2.22692251205444,1.18534815311432,0.0,0.0,12.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.809782207012177,0.0,0.0,1.73205077648163,0.0,0.0,264.560455322266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.347,0.0,0.0,2.06961226463318,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.811050951480865,4.03000020980835,0.39127242565155,-0.292296975851059,1.6172000169754,-0.0974323302507401,0.0,3.0,0.0,3.0,0.286561369895935,3.0,0.0,0.80982756614685,1.24000000953674,0.0,1.0,0.0,0.0,0.0,0.217433214187622,0.0,9.0,0.188949048519135,4.0,-0.14991594851017,0.0680958852171898,0.0,1.33333337306976,0.0306878555566072,,0.0725431963801384,0.0,8.96679306030273,0.0,0.0,15.3747186660767,0.0,118.369997024536,0.0,5.54093885421753,2.07399988174438,0.0,0.0,0.0,2.49706029891968,0.399982690811157,231.355255126953,0.0,2.35320711135864,3.0,27.1382598876953,0.0,-83.3787841796875,0.0,0.0,8.85521221160889,-27.7929286956787,0.0,26.1382598876953,0.577350258827209,3.0,0.0,0.0,0.385363727807999,0.0,0.712559044361115,0.0,0.0,3.74932885169983,0.0,0.0,1.0,0.0,177.885971069336
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,3.0,3.0988,1062.30139160156,0.0,0.117851130664349,0.0,1200.66345214844,0.0,1.0,1105.21606445312,26.0,48.0,0.0,0.0,844.357788085938,2.0,0.0,0.0,0.125866040587425,0.0,0.84084701538086,0.0,0.0,-0.0807284787297249,0.0,0.0329166315495968,0.0,0.0,3.0,-0.0232883598655462,0.577628672122955,0.0,0.0,-0.0205881763249636,0.0,0.0,0.0,0.902109920978546,0.0,0.459207236766815,120.0,65.7931671142578,0.0,0.0,0.0,336.660064697266,0.0,7.0,0.0,2.0,0.428571432828903,27.6124401092529,0.0,0.0,0.996265649795532,0.0,0.370579421520233,0.333333343267441,0.0,0.0,1.55616307258606,0.0,62.7835998535156,1.0,1.85827910900116,4.58496236801147,26.0082626342773,5.0,1.70772552490234,269.501922607422,191.733901977539,9.89863204956055,12.0,0.0,0.0,11.0,0.0,0.0,1.0,0.0,6.0,0.730686962604523,10.0267219543457,0.0,0.0,12.0,0.75,0.167705103754997,0.545454545454545,0.0,6.50887573964497,0.0,0.654867887496948,5.32544378698225,96.3971557617188,0.0,0.0,-68.5805969238281,13.0387535095215,0.0,34.9693794250488,0.0,0.0,-8.38236331939697,1.76714587211609,0.0,6.0,0.0,9.85902404785156,1.0,6.17049980163574,11.9985437393188,5.6350998878479,0.297309875488281,4.38782167434692,1.55384659767151,0.94494080543518,3.27570009231567,48.0,9.56047821044922,2.48111128807068,0.0,2.03264260292053,5.61259078979492,2.08697700500488,1.07721483707428,0.0,4.52505731582642,0.0,0.389019966125488,471.443511962891,3.05285143852234,0.0,0.252089321613312,0.0,0.0,0.0,0.0,0.0,1.92534029483795,62.97,0.897568464279175,13.0,11.0603075027466,0.0,0.0,1.0,0.40824830532074,0.0,0.272165536880493,0.0,0.430482149124146,493.040008544922,0.188690677285194,-0.306261360645294,3.16650009155273,-0.0374332405626774,0.0,11.0,0.0,11.0,0.104249462485313,12.0,0.0,8.07122135162354,1.89999997615814,0.0,6.0,1.0,3.0,60.63,0.0815628245472908,3.0,224.0,0.569517850875854,12.0,-0.263689130544662,0.405176639556885,0.0,6.50887584686279,0.0209180228412151,5.32544374465942,0.00373437441885471,0.516459047794342,32.4951019287109,0.0,3.06562209129333,127.531181335449,0.0,209.681999206543,0.0,90.7305297851562,2.74499988555908,0.0,0.0,1.81712055206299,4.68413829803467,0.538143992424011,203.708755493164,0.0,21.1248989105225,1.0,32.3282470703125,0.0,-144.926147460938,60.6300010681152,1.0,18.4596481323242,-17.7138080596924,1.40652620792389,29.260311126709,0.810617208480835,1.0,1.65096294879913,0.0,0.438073962926865,30.0654010772705,0.136465519666672,1.36094164848328,0.0,52.2641181945801,0.0,3.0,0.0,21.4668483734131,1025.51806640625
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,3.0,-0.5536,52.6293716430664,0.0,0.0,0.0,32.8359870910645,0.0,3.0,13.6284637451172,8.0,10.0,0.0,2.0,0.0,0.0,1.0,0.0,0.117822125554085,1.0,0.609120011329651,0.0,0.0,-0.082187831401825,0.0,0.0266071762889624,0.0,0.0,0.0,-0.00333040975965559,0.633586764335632,0.0,0.0,0.0,0.0,0.0,0.0,0.165013432502747,0.0,12.7662439346313,14.0,87.1670913696289,0.0,0.0,0.0,195.562652587891,0.0,3.0,0.0,0.0,0.333333343267441,49.7211875915527,1.0,0.0,0.602460026741028,0.0,0.458762109279633,0.0,0.0,0.0,0.0,0.0,15.1128997802734,0.0,0.0,3.0,1.36605286598206,0.0,0.0,171.904251098633,130.992309570312,27.1770706176758,4.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.556515991687775,0.0,0.0,4.0,0.5,0.0,0.0,0.0,3.0,0.0,16.5664501190186,4.0,21.7470664978027,0.0,0.0,-16.5714244842529,4.55926418304443,0.0,15.9979419708252,0.0,0.0,-5.78575420379639,102.025215148926,0.0,0.0,2.0,2.04912781715393,0.0,3.51569890975952,11.9969720840454,0.774596691131592,0.392998814582825,0.264541238546371,1.15006136894226,0.0,0.0666666701436043,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.302966177463531,0.0,0.0,1.0,0.0,0.0,154.616195678711,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,15.3082,0.0,1.0,3.2801947593689,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.330177277326584,37.0299987792969,0.0923622474074364,-0.25159752368927,-0.745999991893768,-0.0878428667783737,1.0,3.0,0.0,3.0,0.16349732875824,4.0,0.0,2.81221508979797,1.24000000953674,0.0,2.0,0.0,0.0,58.61,0.0503059886395931,4.0,10.0,0.669822692871094,4.0,-0.373170763254166,0.510409832000732,0.0,3.0,0.105895102024078,4.0,0.39753994345665,0.0,7.42917203903198,0.0,0.0,44.1177520751953,0.0,56.0239992141724,0.0,33.618049621582,-0.633000016212463,0.0,0.0,0.0,6.97476148605347,0.266473799943924,84.7371673583984,0.0,3.7128279209137,0.0,5.49444532394409,0.0,-64.5703430175781,58.6100006103516,0.0,3.85826516151428,-22.544116973877,0.0,2.719651222229,0.0,0.0,0.0,0.0,0.250000774860382,1.55346596240997,0.287248551845551,0.0,1.0,4.78683996200562,0.0,3.0,0.0,0.0,66.9199447631836
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,2.0,1.7497,497.648498535156,0.0,0.0,6.0,576.957153320312,0.0,2.0,452.118377685547,21.0,48.0,0.0,0.0,288.307525634766,1.0,0.0,0.0,0.275741517543793,0.0,0.722136378288269,0.0,0.0,-0.174935668706894,0.0,0.0635732114315033,0.102062076330185,0.0,1.0,-0.0248928684741259,0.574710130691528,0.0721687823534012,0.5,-0.00212037307210267,0.0,0.0,0.0,0.483870595693588,0.0,2.38444423675537,120.0,95.5105209350586,0.0320750139653683,0.0,6.0,346.293518066406,0.0226804614067078,7.0,0.0,1.0,0.428571432828903,35.8185539245605,0.0,0.0,0.821127414703369,0.0,0.346717715263367,0.333333343267441,0.0,0.0,0.243120849132538,0.0,46.1640014648438,1.0,0.226925730705261,4.45943164825439,14.1484699249268,2.0,0.218472510576248,240.755493164062,215.989547729492,14.1778011322021,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,3.0,0.201184466481209,1.29549920558929,0.0,0.0,9.09090909090909,0.75,0.0,0.272727272727273,1.0,4.79289940828402,0.0,3.71267175674438,3.78698224852071,56.0646286010742,0.0,0.0,-50.2973937988281,8.24794387817383,0.0,15.9959192276001,1.0,1.0,-8.3533411026001,69.0448913574219,0.0,3.0,0.0,6.41035461425781,0.0,3.8018946647644,11.8500003814697,3.46116042137146,0.355379372835159,2.26585531234741,1.13503074645996,7.73231601715088,1.28492319583893,48.0,8.10444831848145,4.81370401382446,0.0,0.759200513362885,5.2876935005188,1.31285071372986,0.492039620876312,0.0,4.47523307800293,0.0,0.172968089580536,316.95556640625,2.87701010704041,0.0,0.0736740306019783,5.0,0.0,0.0,0.0,0.0,2.04485034942627,41.912,1.65869188308716,10.0,9.31776523590088,0.0,0.0,5.0,0.739859580993652,0.0,0.421097666025162,1.0,0.37628185749054,331.019989013672,0.14089760184288,-0.337574630975723,1.13820004463196,-0.056064061820507,0.0,11.0,0.0,11.0,0.258673906326294,5.0,0.0,7.52104377746582,2.23000001907349,0.0,6.0,0.0,2.0,26.3,0.0519298985600471,6.0,174.0,0.62371814250946,9.09090900421143,-0.311099797487259,0.559557735919952,0.0,4.79289960861206,0.0367300100624561,3.78698229789734,0.178872555494308,0.0,24.111930847168,0.0,1.16253924369812,92.9317321777344,0.0,140.096996307373,0.0,83.3720703125,1.33299994468689,0.0,0.0,1.0,5.47263765335083,0.372248649597168,145.244979858398,0.0,13.8060703277588,0.0,12.5489377975464,0.0,-130.303970336914,26.2999992370605,0.0,11.9962759017944,-21.6407527923584,0.721687853336334,14.7707452774048,0.61237245798111,0.0,0.760310351848602,0.0,0.188071891665459,10.9962759017944,0.288289874792099,0.953232765197754,0.0,28.2439765930176,0.0,2.0,0.0,7.99627590179443,471.269958496094
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.0,2.2128,702.064270019531,0.0,0.27629292011261,0.0,867.816711425781,0.0721687823534012,4.0,894.075805664062,29.0,64.0,0.0,1.0,759.905883789062,0.0,0.0,0.0,0.475796908140182,1.0,0.802238643169403,0.0,0.0,-0.399710416793823,0.0,0.346750259399414,0.0883883461356163,0.0,7.0,-0.089303694665432,0.513214528560638,0.139419376850128,0.5,-0.291282176971436,0.0,0.0,0.0,1.23193979263306,0.0,5.63638162612915,149.0,98.7266540527344,0.0484365150332451,0.0,0.0,690.902648925781,0.0414355918765068,7.0,0.0,0.0,0.428571432828903,63.4843406677246,0.0,0.0,0.832171738147736,0.0,0.222920119762421,0.0,0.0,0.0,0.898287653923035,0.0,55.7243003845215,0.0,1.40006458759308,4.80735492706299,20.76100730896,6.0,1.67760372161865,303.639373779297,412.514770507812,22.7142105102539,14.0,0.0,0.0,14.0,1.0,0.0,0.0,0.0,5.0,0.378565520048141,0.0070728100836277,1.0,0.0250125098973513,12.0714285714286,0.75,0.0862803980708122,0.357142857142857,1.0,5.77777777777778,0.0125062549486756,4.03130483627319,3.27272727272727,104.208786010742,0.0,1.0,-141.574737548828,8.72513389587402,0.0,34.970157623291,0.0,0.0,-20.7337341308594,85.3494033813477,0.0,5.0,1.0,9.65240097045898,0.0,4.2667441368103,11.9985513687134,6.06197643280029,0.234053149819374,4.24890756607056,1.28306198120117,6.77558326721191,2.8706750869751,64.0,10.4413108825684,0.0,0.0,2.23238754272461,6.72649192810059,1.94457709789276,1.5621166229248,0.0,5.48896408081055,0.0,0.717804193496704,423.202667236328,4.25565433502197,0.0,0.31220617890358,0.0,0.0,0.0,0.0,0.0,3.30588698387146,56.6374,2.48761653900146,19.0,8.95813465118408,0.0,0.0,0.0,1.12009978294373,1.0,0.492799282073975,1.0,0.402933597564697,659.070007324219,0.217073887586594,-0.547412753105164,0.0841000005602837,-0.0801690369844437,0.0,14.0,0.0,14.0,0.32890847325325,7.0,0.0,5.78161716461182,1.46000003814697,0.0,6.0,0.0,2.0,51.38,0.137521922588348,5.0,301.0,0.597066402435303,12.0714282989502,-0.30292621254921,0.811155438423157,0.0,5.77777767181396,0.0446644723415375,3.27272725105286,0.167828246951103,0.0,34.115894317627,0.0,0.0,154.416427612305,0.0,245.968996047974,0.0,209.785247802734,0.834999978542328,0.5,0.0,0.0,11.5513582229614,0.327832996845245,204.912719726562,0.0,30.232105255127,2.0,37.3448333740234,,-278.387878417969,51.3800010681152,1.0,27.6194343566895,-40.7701301574707,2.18041300773621,32.3978004455566,0.946923434734344,2.0,3.36681795120239,0.0,0.442014425992966,31.7766342163086,0.242071062326431,4.10933446884155,0.0,43.5695953369141,0.144337564706802,4.0,0.0,36.2866058349609,652.746704101562
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,5.0,-1.0504,398.048126220703,0.0,0.0,0.0,438.204193115234,0.0,5.0,345.830230712891,23.0,44.0,0.0,1.0,306.242279052734,2.0,1.0,1.0,0.359595775604248,2.0,0.826529085636139,0.0,0.0,-0.144698187708855,0.0,-0.0191472489386797,0.0,0.814325273036957,2.0,0.0491924658417702,0.592565298080444,0.0,0.0,-0.226598292589188,0.0,0.0,0.0,0.866386651992798,0.0,0.878527581691742,109.0,153.878036499023,0.0,0.0,0.0,496.110656738281,0.0,7.0,0.0,2.0,0.428571432828903,48.0443420410156,0.0,0.0,0.651734113693237,0.0,0.261501520872116,0.333333343267441,0.0,0.0,0.227266326546669,0.0,39.0854988098145,2.0,0.248860046267509,4.45943164825439,15.0165605545044,0.0,0.179323434829712,263.815673828125,350.182220458984,16.0768756866455,11.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,4.0,0.335260391235352,0.00115599995478988,0.0,0.0,11.0,0.75,0.0,0.4,0.0,5.625,0.0,8.8548002243042,7.90123456790123,41.0895538330078,0.0,0.0,-54.5412330627441,7.38347673416138,0.0,15.9987049102783,0.0,0.0,-11.9479465484619,130.16552734375,0.0,4.0,2.0,6.61131620407104,0.0,3.73891568183899,11.9963550567627,3.17647862434387,0.327400714159012,2.25717997550964,1.73705303668976,1.0,0.877904295921326,44.0,8.85337162017822,2.82842707633972,0.0,0.499600201845169,5.01974439620972,1.17897021770477,0.220643550157547,0.0,4.7059178352356,0.0,0.0713865458965302,243.587768554688,2.11058974266052,0.0,0.0427730940282345,0.0,0.0,0.0,0.0,2.0,1.54044008255005,38.6783,0.872779250144958,9.0,8.88774013519287,0.0,0.0,0.0,0.272165536880493,2.0,0.272165536880493,1.0,0.294144928455353,374.049987792969,0.132651284337044,-0.390440493822098,-0.034000001847744,-0.0855309218168259,1.0,10.0,0.0,10.0,0.279163718223572,11.0,0.0,6.84238338470459,1.57000005245209,0.0,6.0,0.0,4.0,75.96,0.0974810943007469,4.0,184.0,0.705855071544647,11.0,-0.351490080356598,0.936934113502502,0.0,5.625,0.0430146716535091,7.90123462677002,0.348265916109085,0.5,23.167516708374,0.0,0.894427180290222,98.6019821166992,0.0,148.076996803284,0.0,130.881759643555,-0.247999995946884,1.0,0.0,0.942809045314789,6.00878524780273,0.557713389396667,109.937637329102,0.0,16.0564842224121,0.0,14.0433835983276,0.0,-145.928436279297,73.129997253418,1.0,11.8548192977905,-31.9674663543701,0.89516818523407,14.9889516830444,1.10517168045044,0.0,1.13807117938995,0.0,0.586774408817291,10.8821125030518,0.195351764559746,1.10848152637482,0.0,30.8934116363525,0.0,4.0,0.0,10.9928302764893,397.461730957031
+InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,0.0,10.2161,4189.7197265625,0.0,0.999692857265472,12.0,6209.20849609375,0.0,0.0,6969.6337890625,22.0,112.0,0.0,0.0,5796.02587890625,0.0,0.0,0.0,0.157341122627258,0.0,0.765878617763519,0.0,0.0,-0.0117328427731991,0.0,-0.0509879812598228,0.0823979601264,0.0,0.0,-0.0173803828656673,0.490211337804794,0.414201349020004,0.0,-0.00905924383550882,0.0,0.0,0.0,1.58612310886383,0.0,0.630421698093414,297.0,-500.176971435547,0.0336671955883503,0.0,12.0,550.124145507812,0.312004715204239,9.0,0.0,0.0,0.444444447755814,57.0672912597656,0.0,0.0,1.0,0.0,0.110931016504765,21.7772998809814,0.0,0.0,9.42050743103027,0.0,127.279197692871,0.0,15.6546773910522,5.39231729507446,30.0330238342285,0.0,24.5328044891357,57.2224426269531,51.2175827026367,4.40415191650391,21.0,12.0,0.0,22.0,0.0,9.0,0.0,0.0,1.0,2.41041254997253,42.1188011169434,0.0,0.0,17.3553719008264,0.800000011920929,1.75433719158173,0.0454545454545455,0.0,6.24567474048443,0.0,7.6140513420105,2.8125,342.58984375,0.0,0.0,-306.638854980469,16.5983848571777,0.0,78.9263610839844,2.0,11.0,-32.3679161071777,0.0,0.0,1.0,0.0,23.7530002593994,0.0,8.95215797424316,11.9988374710083,12.1651744842529,0.280091404914856,11.0477504730225,0.975380599498749,0.0,12.5988855361938,112.0,16.0579605102539,3.91398096084595,0.0,7.89288759231567,9.6793155670166,1.77420115470886,5.20942163467407,0.0,9.3587875366211,0.0,3.16333961486816,614.621826171875,8.71073913574219,0.0,1.61117732524872,1.0,0.0,0.0,0.0,0.0,6.39242315292358,121.178,4.7121639251709,42.0,11.4604120254517,0.0,0.0,10.0,3.05596089363098,0.0,1.65764534473419,0.0,0.906898140907288,109.089996337891,0.154811277985573,-0.81172925233841,6.4899001121521,-0.0856838077306747,0.0,22.0,0.0,22.0,0.129849001765251,0.0,1.0,8.10008811950684,1.78999996185303,0.0,8.0,0.0,0.0,0.0,0.138400182127953,12.0,810.0,0.093101866543293,17.3553714752197,-0.151459991931915,0.083331860601902,0.0,6.24567461013794,0.0071656284853816,2.8125,0.0,0.0,49.2367935180664,0.0,0.0,35.1701622009277,0.0,863.267990112305,0.0,31.4794445037842,8.16300010681152,0.0,0.0,0.0,2.70688796043396,0.24041074514389,557.3994140625,0.0,12.7032070159912,9.0,410.322814941406,0.0,-498.906555175781,0.0,0.0,72.8740768432617,-52.6631393432617,5.91898965835571,135.748153686523,2.04077744483948,0.0,9.18735599517822,0.0,0.244758486747742,425.907409667969,0.107774540781975,14.4307022094727,0.0,64.2879104614258,0.0,0.0,0.0,452.860137939453,3490.31176757812
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,2.0,1.4122,246.446624755859,0.0,0.0,0.0,208.866516113281,0.0,2.0,172.696441650391,16.0,26.0,0.0,0.0,133.565765380859,0.0,0.0,0.0,0.463006407022476,0.0,0.705103993415833,0.0,0.0,-0.335939317941666,0.0,0.0628999620676041,0.0,0.0,4.0,0.162590682506561,0.585542380809784,0.0,0.0,-0.225994199514389,0.0,0.0,0.0,0.50490790605545,0.0,0.635488212108612,74.0,1.55389392375946,0.0,0.0,0.0,337.786712646484,0.0,7.0,0.0,0.0,0.428571432828903,43.1789665222168,0.0,0.0,0.912959575653076,0.0,0.357280254364014,0.0,0.0,0.0,0.0,0.0,33.3348007202148,0.0,0.0,4.0,7.13995885848999,2.0,0.0,169.934829711914,169.669082641602,12.8769493103027,8.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,5.0,0.0,0.629483580589294,0.0,0.0,8.0,0.75,0.0,0.714285714285714,2.0,7.0,0.0,5.10781812667847,7.2,56.9659271240234,0.0,0.0,-56.8768424987793,6.25295686721802,0.0,34.9701538085938,0.0,0.0,-10.2516508102417,29.4471454620361,0.0,5.0,0.0,5.91271066665649,0.0,4.7848072052002,11.9985990524292,3.25826787948608,0.379694253206253,1.4711502790451,1.41045522689819,2.52506470680237,0.83491849899292,26.0,6.24264049530029,0.0,0.0,0.445177972316742,3.91421365737915,0.636461198329926,0.175297290086746,0.0,2.41421365737915,0.0,0.0944911167025566,308.868621826172,1.45710682868958,0.0,0.0535714291036129,0.0,0.0,0.0,0.0,0.0,0.853553414344788,33.344,0.478553384542465,5.0,7.11542654037476,0.0,0.0,0.0,0.25,0.0,0.125,0.0,0.497703492641449,169.039993286133,0.0894480720162392,-0.496925175189972,0.79339998960495,-0.0895672589540482,0.0,7.0,0.0,7.0,0.184379518032074,8.0,0.0,5.97405767440796,1.46000003814697,0.333333343267441,6.0,0.0,2.0,18.46,0.0709596127271652,0.0,84.0,0.502296507358551,8.0,-0.357721537351608,0.501511037349701,0.0,7.0,0.0380619242787361,7.19999980926514,0.0870404168963432,0.0,18.3383445739746,0.0,0.0,57.4916343688965,0.0,150.947996139526,0.0,57.401725769043,0.643999993801117,0.0,0.0,0.0,4.35647487640381,0.412446588277817,168.380935668945,0.0,13.4176559448242,2.0,24.9744453430176,0.0,-168.117614746094,18.4599990844727,0.0,12.2318429946899,-30.3020172119141,0.0,12.5281553268433,0.0,2.0,0.0,0.0,0.412466257810593,9.6779441833496,0.147497594356537,0.0,0.0,16.1751747131348,0.0,2.0,0.0,8.56765842437744,271.484558105469
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,4.0,0.9507,1076.61901855469,1.0,0.287457466125488,6.0,1407.56750488281,0.0,4.0,1487.86584472656,35.0,82.0,0.0,3.0,1270.50952148438,1.0,0.0,0.0,0.379887402057648,3.0,0.830240726470947,0.0,0.0,-0.128604546189308,0.0,-0.167151227593422,0.0680413842201233,0.99135160446167,4.0,0.116942562162876,0.568191826343536,0.126679942011833,0.0,0.0397315360605717,0.0,0.0,0.0,1.16749227046967,0.0,2.21034383773804,244.0,137.794708251953,0.0240562614053488,0.0,6.0,931.371643066406,0.0335447043180466,9.0,0.0,0.0,0.444444447755814,68.272216796875,0.0,0.0,0.767828285694122,0.0,0.231047660112381,1.65096366405487,0.0,0.0,0.85537314414978,0.0,38.7584991455078,0.0,1.1070761680603,5.16992521286011,39.7473564147949,4.0,1.09820675849915,341.708862304688,583.292724609375,25.4765625,18.0,6.0,0.0,18.0,0.0,0.0,0.0,0.0,7.0,0.360325306653976,1.50234043598175,0.0,0.0,16.0555555555556,0.800000011920929,0.0666599869728088,0.388888888888889,0.0,8.22684310018904,0.0,10.7845792770386,4.56599286563615,111.260269165039,0.0,1.0,-189.919876098633,9.8278579711914,1.0,16.0170001983643,0.0,3.0,-23.3502941131592,126.678253173828,0.0,7.0,3.0,10.165828704834,0.0,3.88158941268921,11.9989995956421,5.56530714035034,0.262310922145844,3.6428234577179,1.56486213207245,7.36638021469116,2.55233263969421,82.0,13.5436058044434,8.0069055557251,0.0,1.69061100482941,8.63375854492188,2.93737173080444,1.00296807289124,0.25,6.98676156997681,0.0,0.506050169467926,418.944793701172,5.45494270324707,0.0,0.284815698862076,3.0,0.0,0.0,0.0,2.0,4.41096067428589,71.1953,3.36733889579773,26.0,12.9524164199829,0.0,0.0,6.0,2.06219673156738,0.0,1.32175493240356,2.0,0.373727202415466,919.070007324219,0.226781755685806,-0.637947618961334,-1.2257000207901,-0.0784344673156738,2.0,18.0,0.0,18.0,0.178883716464043,7.0,0.0,8.84755229949951,1.89999997615814,0.0,8.0,0.0,2.0,101.55,0.0901370272040367,11.0,618.0,0.626272797584534,16.0555553436279,-0.39540895819664,1.06903970241547,0.0,8.22684288024902,0.046692606061697,4.56599283218384,0.2321717441082,0.0,37.2034797668457,0.0,1.27478933334351,186.444229125977,0.0,238.137994766235,0.0,318.257934570312,1.08200001716614,0.516397774219513,0.0,0.965489387512207,13.9005994796753,0.577602922916412,203.914169311523,0.0,22.4805183410645,0.0,22.1778411865234,0.0,-348.078918457031,89.870002746582,1.0,20.7682266235352,-42.7956504821777,2.39111232757568,26.4323196411133,0.969416081905365,0.0,3.65876579284668,0.0,0.419067323207855,29.7924003601074,0.122897759079933,4.87816905975342,0.0,83.0411987304688,0.0,6.0,0.0,30.7883968353271,954.350341796875
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.0,2.7714,494.746337890625,1.0,0.232307806611061,6.0,612.896240234375,0.0,0.0,500.190124511719,14.0,46.0,0.0,0.0,235.378311157227,0.0,0.0,0.0,0.0910036116838455,0.0,0.569743454456329,0.0,0.0,0.00467242067679763,0.0,-0.0326237194240093,0.0833333358168602,0.5,0.0,-0.0436793453991413,0.52444589138031,0.131445854902267,0.0,0.0265223737806082,0.0,0.0,0.0,0.0475823245942593,0.0,1.45377850532532,76.0,-98.9013977050781,0.0277777779847383,0.0,6.0,200.966018676758,0.043919637799263,5.0,0.0,0.0,0.400000005960464,32.0764083862305,0.0,0.0,1.0,0.0,0.226421847939491,1.0,0.0,0.0,0.502757966518402,0.0,8.50139999389648,0.0,0.537419259548187,4.32192802429199,7.20170736312866,0.0,0.427615135908127,128.391098022461,72.5427017211914,8.66000843048096,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.265480935573578,0.486785292625427,0.0,0.0,8.1,0.666666686534882,0.0530159994959831,0.1,0.0,3.40828402366864,0.0,15.0231885910034,1.99111111111111,80.8442077636719,0.0,0.0,-45.6780662536621,8.75554656982422,1.0,34.9693794250488,0.0,2.0,-8.32882976531982,0.0,0.0,1.0,0.0,5.70700454711914,0.0,3.73509383201599,11.9985628128052,2.98305225372314,0.213651284575462,2.1157214641571,1.15103197097778,3.96540641784668,1.36876165866852,46.0,7.56047773361206,4.29827976226807,0.0,0.80453473329544,4.71521425247192,2.04707312583923,0.396142452955246,0.0,4.16961240768433,0.0,0.125693514943123,355.68359375,3.03412985801697,0.0,0.0343719236552715,4.0,0.0,0.0,0.0,0.0,2.33534574508667,40.274,1.34171581268311,12.0,5.48628854751587,0.0,0.0,6.0,0.565641164779663,0.0,0.240562617778778,2.0,0.639030039310455,106.040000915527,0.373125314712524,-0.361060559749603,0.697700023651123,-0.0658349245786667,0.0,10.0,0.0,10.0,0.183547109365463,3.0,0.0,3.39163303375244,1.67999994754791,0.0,4.0,0.0,0.0,45.82,0.00867295358330011,9.0,114.0,0.360969990491867,8.10000038146973,-0.196897238492966,0.203952893614769,0.0,3.40828394889832,0.0243475064635277,1.99111115932465,0.0,0.0,18.1111717224121,0.0,0.0,45.6666069030762,0.0,153.523996353149,0.0,25.8022480010986,2.77900004386902,0.0,0.0,0.0,3.08022284507751,0.466363161802292,227.292495727539,0.0,6.048828125,1.0,19.6216793060303,0.0,-128.423324584961,34.1399993896484,0.0,13.2248544692993,-23.4164009094238,1.49826681613922,18.6744976043701,0.705118358135223,1.0,2.17455840110779,0.0,0.160222858190536,20.0064849853516,0.267208397388458,2.13370633125305,0.0,13.0183563232422,0.0,2.0,0.0,17.3102626800537,449.754547119141
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,2.0,0.9722,374.542022705078,0.0,0.0,6.0,420.941925048828,0.0,2.0,301.018035888672,16.0,34.0,0.0,2.0,107.514770507812,0.0,0.0,0.0,0.0130144907161593,1.0,0.788102447986603,0.0,0.0,-0.00283014448359609,0.0,-0.0030921611469239,0.102062076330185,0.0,0.0,-0.000550071068573743,0.535793960094452,0.0721687823534012,0.0,-3.40748665621504e-05,0.0,0.0,0.0,0.100163005292416,0.0,3.94162559509277,60.0,63.9515380859375,0.0320750139653683,0.0,6.0,269.295166015625,0.0160375069826841,5.0,0.0,0.0,0.400000005960464,34.9169235229492,1.0,0.0,0.889023661613464,0.0,0.34882789850235,0.0,0.0,0.0,0.144337564706802,0.0,38.8675994873047,0.0,0.138888895511627,4.0,7.71551513671875,0.0,0.096225045621395,208.197204589844,159.079681396484,19.0318756103516,8.0,6.0,0.0,8.0,0.0,0.0,0.0,0.0,1.0,0.0833333358168602,0.00351649010553956,0.0,0.0,6.125,0.666666686534882,0.0,0.125,0.0,3.11111111111111,0.0,8.47590923309326,1.8,50.8383598327637,0.0,1.0,-38.8446617126465,7.87838125228882,0.0,14.0040798187256,0.0,1.0,-5.59857177734375,39.1128273010254,0.0,1.0,2.0,4.46410179138184,0.0,4.91909027099609,11.8500003814697,2.44935870170593,0.268209367990494,1.51036298274994,1.27890181541443,6.08364343643188,0.940455734729767,34.0,5.81999111175537,3.04182171821594,0.0,0.534377872943878,3.9318516254425,1.73648762702942,0.303561210632324,0.0,2.91228413581848,0.0,0.0641500279307365,313.330047607422,2.30209517478943,0.0,0.0185185186564922,5.0,0.0,0.0,0.0,0.0,1.59538793563843,34.2521,1.10517168045044,7.0,5.94281148910522,0.0,0.0,6.0,0.348461717367172,0.0,0.144337564706802,0.0,0.409273892641068,200.020004272461,0.292199671268463,-0.312718719244003,-0.0593000017106533,-0.0450712703168392,0.0,8.0,0.0,8.0,0.0986933708190918,2.0,0.0,4.10616111755371,1.89999997615814,0.0,4.0,0.0,0.0,38.05,0.0168544817715883,8.0,64.0,0.59072607755661,6.125,-0.266581177711487,0.451363027095795,0.0,3.11111116409302,0.0539998859167099,1.79999995231628,0.110976360738277,0.0,18.0943431854248,0.0,0.0,73.3776245117188,0.0,100.079998016357,0.0,56.0665016174316,0.105999998748302,0.0,0.0,0.0,6.70764875411987,0.477339804172516,144.245666503906,0.0,7.42565584182739,0.0,8.7199764251709,0.0,-110.215484619141,38.0499992370605,0.0,8.52617359161377,-15.8850479125977,0.492799282073975,9.49855613708496,0.20412415266037,0.0,0.594861328601837,0.0,0.265768051147461,7.66474103927612,0.192207485437393,0.492799282073975,1.0,14.3725185394287,0.0,2.0,0.0,3.4985556602478,358.678344726562
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,3.0,2.57,442.697601318359,0.0,0.0,0.0,445.069641113281,0.0,1.0,412.456115722656,29.0,40.0,0.0,0.0,345.194702148438,2.0,1.0,0.0,0.0583857148885727,0.0,0.672103881835938,0.0,0.0,-0.0322742648422718,0.0,0.0289574041962624,0.0,0.0,6.0,-0.0211941730231047,0.584796488285065,0.0,0.0,-0.00434306636452675,0.0,0.0,0.0,0.853930294513702,0.0,1.35446989536285,116.0,291.502044677734,0.0,0.0,0.0,249.460739135742,0.0,8.0,0.0,0.0,0.5,16.6500625610352,0.0,0.0,1.0,0.0,0.266992032527924,0.0,0.0,0.0,0.182246178388596,0.0,41.5252990722656,0.0,0.207735031843185,4.45943164825439,21.7628211975098,4.0,0.211535513401031,350.158020019531,213.668502807617,9.99736881256104,11.0,0.0,0.0,10.0,0.0,,0.0,0.0,7.0,0.100000001490116,1.29960000514984,0.0,0.0,11.0,1.0,0.0,0.7,0.0,8.1,0.0,0.841401398181915,6.4,23.9793910980225,0.0,0.0,-14.6323661804199,7.83963680267334,0.0,16.0168170928955,0.0,0.0,-2.71971440315247,0.0,0.0,7.0,0.0,7.54531621932983,0.0,3.38467359542847,11.9989995956421,4.42924308776855,0.238017529249191,2.74241948127747,1.52431237697601,6.12046384811401,1.65503239631653,40.0,8.52709770202637,0.0,0.0,0.874708950519562,5.34606504440308,2.39923572540283,0.580877065658569,0.0,3.55873084068298,0.0,0.271750599145889,408.814025878906,2.509202003479,0.0,0.111803397536278,0.0,0.0,0.0,4.0,0.0,1.53818440437317,47.184,1.07014954090118,10.0,9.3131217956543,0.0,0.0,0.0,0.564968049526215,4.0,0.144337564706802,1.0,0.14347842335701,674.030029296875,0.257618874311447,-0.0875513851642609,-1.13999998569489,-0.0162731558084488,0.0,10.0,0.0,10.0,0.173747673630714,11.0,0.0,6.05995559692383,2.00999999046326,0.0,7.0,0.0,4.0,32.67,0.0916910916566849,3.0,188.0,0.856521606445312,11.0,-0.275211304426193,0.52265453338623,0.0,8.10000038146973,0.0244545638561249,6.40000009536743,0.0,0.125,29.0842742919922,0.0,3.65134453773499,143.149505615234,0.0,140.10099697113,0.0,87.3506774902344,2.42499995231628,1.0,0.0,0.0,4.08706426620483,0.551415205001831,58.6559906005859,0.0,21.295726776123,0.0,12.4944448471069,,-35.7922325134277,32.6699981689453,1.0,11.2458248138428,-6.65269374847412,0.492799282073975,11.218207359314,0.20412415266037,,0.594861328601837,0.0,0.388100743293762,11.3289251327515,0.0736788734793663,0.55258584022522,0.0,43.4914588928223,0.0,3.0,0.0,10.3289251327515,451.663146972656
+InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,4.0,1.4822,665.317321777344,0.0,0.0,6.0,806.4755859375,0.0,4.0,689.923950195312,25.0,58.0,0.0,3.0,464.832824707031,1.0,1.0,0.0,0.203630536794662,3.0,0.9082652926445,0.0,0.0,-0.0840930491685867,0.0,-0.0318643823266029,0.0833333358168602,0.111111111938953,1.0,0.0246256161481142,0.578677654266357,0.117851130664349,0.0,0.00821152422577143,0.0,0.0,0.0,0.264676988124847,0.0,3.53417253494263,173.0,164.998764038086,0.0277777779847383,0.0,6.0,549.15283203125,0.0335307456552982,9.0,0.0,1.0,0.444444447755814,51.6417007446289,0.0,0.0,0.742761969566345,0.0,0.298197209835052,0.793700516223907,0.0,0.0,0.372280240058899,0.0,53.5410003662109,1.0,0.330740511417389,4.70043992996216,22.8901062011719,2.0,0.331461280584335,291.872894287109,382.767669677734,24.1564598083496,13.0,6.0,0.0,13.0,0.0,0.0,0.0,0.0,3.0,0.301184475421906,0.0323280394077301,0.0,0.0,11.0769230769231,0.800000011920929,0.0,0.230769230769231,0.0,5.671875,0.0,9.18868827819824,4.1522491349481,53.1281700134277,0.0,1.0,-69.6732864379883,8.52972888946533,0.0,15.9959211349487,1.0,2.0,-11.5093622207642,107.717651367188,0.0,3.0,3.0,7.3581485748291,0.0,4.33920240402222,11.8500003814697,3.91196870803833,0.398826986551285,2.62585759162903,1.39426469802856,4.88359355926514,1.48331451416016,58.0,9.6817979812622,6.69682168960571,0.0,0.830141961574554,6.21954536437988,1.60694873332977,0.562403619289398,0.0,5.26619672775269,0.0,0.244280084967613,311.029388427734,3.69594192504883,0.0,0.0926776006817818,4.0,0.0,0.0,0.0,2.0,2.49744319915771,51.7253,2.04044008255005,14.0,13.8744449615479,0.0,0.0,5.0,1.23429620265961,0.0,0.647568464279175,0.0,0.302985161542892,469.040008544922,0.11582075804472,-0.397340476512909,-0.179800003767014,-0.0656368583440781,2.0,13.0,0.0,13.0,0.151179894804955,5.0,0.0,12.0028190612793,2.00999999046326,0.0,8.0,0.0,2.0,64.85,0.019076582044363,10.0,284.0,0.69701486825943,11.0769233703613,-0.391113102436066,0.914078533649445,0.0,5.671875,0.0576874762773514,4.15224933624268,0.257238000631332,0.0,27.6455154418945,0.0,0.846259415149689,122.220916748047,0.0,168.110996246338,1.0,160.282836914062,0.805999994277954,0.0,0.0,0.987950623035431,10.1154460906982,0.482215285301208,126.874137878418,0.0,13.7784843444824,0.0,15.2689142227173,0.0,-166.385147094727,64.8499984741211,0.0,14.3565425872803,-27.4852390289307,1.21448707580566,18.0485763549805,0.81649661064148,0.0,1.28025674819946,0.0,0.333371788263321,16.0485763549805,0.167110800743103,1.51184463500977,0.0,41.8696174621582,0.0,4.0,0.0,11.4948320388794,617.910217285156
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,1.991,52.2674255371094,0.0,0.333333343267441,0.0,53.1347694396973,0.0,0.0,28.408899307251,6.0,22.0,0.0,0.0,0.0,0.0,0.0,0.0,0.3345066010952,0.0,0.515426516532898,0.0,0.0,-0.111502200365067,0.0,-0.1672533005476,0.0,0.0,0.0,0.111502200365067,0.802808225154877,0.0,0.0,0.0,0.0,0.0,0.0,2.40343656088271e-09,0.0,18.4289093017578,24.0,-150.015762329102,0.0,0.0,0.0,162.942230224609,0.0,3.0,0.0,2.0,0.333333343267441,48.5800399780273,0.0,0.0,0.807429075241089,0.0,0.25,1.0,0.0,0.0,0.0539949238300323,0.0,12.4054002761841,2.0,0.0,3.58496260643005,1.20478093624115,0.0,0.0,46.9842834472656,31.3779335021973,15.6889667510986,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0714285746216774,1.64249861240387,0.0,0.0,6.0,0.5,0.00510204071179032,0.0,0.0,2.22222222222222,0.0,11.8549556732178,3.0,48.0649261474609,0.0,0.0,-32.0996284484863,3.66421484947205,0.0,19.0020332336426,0.0,0.0,-8.02490711212158,46.9842834472656,0.0,0.0,0.0,2.5118579864502,0.0,2.65272426605225,11.9978256225586,1.0059289932251,0.246400237083435,0.520821630954742,2.15150594711304,0.0,0.142857149243355,22.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,0.78453528881073,0.0,0.0,2.48803377151489,0.0,0.0,197.000045776367,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.458,0.0,4.0,2.32019710540771,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.807429075241089,5.03999996185303,0.338133037090302,-0.539232552051544,1.28159999847412,-0.134808138012886,0.0,5.0,0.0,5.0,0.357081592082977,6.0,0.0,1.53566193580627,1.24000000953674,0.0,2.0,0.0,2.0,0.0,1.03587605160271e-09,2.0,29.0,0.19257090985775,6.0,-0.190124750137329,0.128606349229813,0.0,2.22222232818604,0.0643031746149063,3.0,0.19257090985775,0.0,5.7480001449585,0.0,0.0,11.4634294509888,4.0,100.013996124268,0.0,7.6557240486145,1.182000041008,0.0,0.0,0.0,3.82786202430725,0.666666686534882,197.000045776367,0.0,4.81199979782104,4.0,12.0081768035889,0.0,-131.564300537109,0.0,0.0,7.32714033126831,-32.8910751342773,1.33333337306976,11.3312282562256,0.666666686534882,0.0,0.0,0.0,0.682030975818634,10.0081768035889,0.5,0.0,0.0,3.52497816085815,0.0,0.0,0.0,0.0,55.0831069946289
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.0,1.4008,391.148651123047,,0.0,6.0,466.898284912109,0.0,0.0,352.550903320312,17.0,40.0,0.0,1.0,137.953765869141,1.0,,0.0,0.205934926867485,1.0,0.815545678138733,0.0,0.0,-0.100861392915249,0.0,0.0023791769053787,0.0833333358168602,0.0,0.0,-0.00613918621093035,0.5249342918396,0.142258897423744,0.200000002980232,-0.0500536113977432,0.0,0.0,0.0,0.0944031327962875,0.0,5.6135048866272,77.0,90.4861450195312,0.0277777779847383,,6.0,274.081451416016,0.0237628296017647,6.0,0.0,0.0,0.5,37.6082611083984,0.0,0.0,0.768120765686035,1.0,0.436047166585922,0.333333343267441,0.0,0.0,0.232675105333328,0.0,39.2047996520996,0.0,0.208409935235977,4.16992521286011,8.8430757522583,0.0,0.169471442699432,211.0498046875,174.434524536133,15.8795013427734,9.0,6.0,0.0,9.0,0.0,,0.0,,1.0,0.142576977610588,0.116758890450001,,0.0,7.11111111111111,1.0,0.0,0.111111111111111,,3.2396694214876,0.0,16.2056560516357,2.0,39.9805335998535,,,-33.044261932373,7.40144920349121,0.0,15.9959182739258,0.0,2.0,-7.20554876327515,76.8942794799805,0.0,1.0,1.0,5.16486310958862,,4.66280746459961,11.8500003814697,2.65734648704529,0.320130944252014,1.69802534580231,1.06293475627899,3.30192732810974,1.0724231004715,40.0,6.69023466110229,5.65685415267944,,0.58222097158432,4.3256983757019,1.56190598011017,0.347453951835632,0.0,3.53414583206177,0.0,0.117238402366638,254.719192504883,2.7127788066864,,0.0226804614067078,4.0,0.0,,0.0,,1.73736357688904,34.6588,1.37377345561981,9.0,6.90631151199341,0.0,,6.0,0.686886727809906,0.0,0.117851130664349,,0.363566845655441,217.020004272461,0.226156309247017,-0.300491183996201,0.341699987649918,-0.0655243545770645,0.0,9.0,0.0,9.0,0.120789863169193,2.0,0.0,5.25000238418579,2.00999999046326,0.0,5.0,,0.0,29.46,0.0136691089719534,8.0,90.0,0.636433184146881,7.11111116409302,-0.360495567321777,0.526017606258392,0.0,3.23966932296753,0.047885574400425,2.0,0.231879234313965,0.0,19.2583446502686,0.0,1.15470051765442,69.9869537353516,,116.074996948242,0.0,57.8448371887207,0.975000023841858,0.0,,0.63245552778244,5.26585674285889,0.420354038476944,120.563659667969,0.0,10.6616563796997,0.0,10.5489377975464,,-99.6469268798828,29.4599990844727,,9.99627590179443,-21.7287578582764,0.901047587394714,12.3283681869507,0.492799282073975,,0.937443673610687,0.0,0.117646485567093,10.3283681869507,0.263501137495041,1.06903564929962,,16.523494720459,0.0,2.0,0.0,4.66418409347534,366.640869140625
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.0,3.1964,1611.15539550781,0.0,0.36982524394989,6.0,2272.47412109375,0.0,3.0,1974.83276367188,20.0,86.0,0.0,0.0,1635.98510742188,0.0,0.0,0.0,0.436678647994995,0.0,0.865123093128204,0.0,0.0,-0.261816471815109,0.0641500279307365,0.110318750143051,0.347716152667999,0.25,0.0,0.0260087978094816,0.498465210199356,0.615596115589142,0.0,-0.228164657950401,0.0,0.0,0.0,0.354898929595947,0.0279508493840694,0.0,183.0,-110.094360351562,0.117107070982456,0.0,6.0,544.9453125,0.171335071325302,7.0,0.0,2.0,0.428571432828903,53.0052757263184,0.0,0.0,0.788431525230408,0.0,0.229636758565903,4.24264049530029,0.0,1.15470051765442,1.9916273355484,0.0,69.4048004150391,2.0,2.9832911491394,5.0,19.7385005950928,0.0,3.666170835495,173.931686401367,206.969451904297,14.9245204925537,16.0,6.0,0.0,17.0,1.0,0.0,0.0,0.0,2.0,3.46349477767944,15.5511922836304,0.0,0.892755091190338,12.4567474048443,0.75,0.103087343275547,0.117647058823529,0.0,4.3491124260355,0.0,7.62540006637573,2.48828125,130.071929931641,0.0,0.0,-154.778671264648,13.2208757400513,0.0,34.9710578918457,2.0,2.0,-17.4393768310547,96.8894271850586,0.0,2.0,0.0,10.6995363235474,1.0,5.88453102111816,11.9985370635986,6.04374742507935,0.334406942129135,7.10094261169434,1.24387335777283,3.96540641784668,3.29388976097107,86.0,11.9222850799561,6.87156677246094,0.0,2.54415130615234,7.39966535568237,1.96782827377319,1.84061539173126,0.0,7.7590389251709,0.730296730995178,0.98825889825821,361.068328857422,5.42431783676147,0.0,0.641666293144226,4.0,0.0,0.0,0.0,0.0,4.68657207489014,62.6032,3.92355966567993,24.0,10.5200395584106,0.0,0.0,4.0,2.06961703300476,0.0,1.42892241477966,2.0,0.620201408863068,201.070007324219,0.187055215239525,-0.738006711006165,3.94350004196167,-0.0831534266471863,0.0,17.0,0.0,17.0,0.356705754995346,5.0,0.0,8.1973123550415,1.67999994754791,0.0,6.0,0.0,0.0,62.68,0.0337355136871338,11.0,405.0,0.37979856133461,12.4567470550537,-0.274255514144897,0.451940089464188,1.0,4.34911251068115,0.0325892977416515,2.48828125,0.211568489670753,0.0,30.6511726379395,0.0,0.0,79.6533660888672,0.0,292.5299949646,0.0,94.7832641601562,2.41400003433228,0.0,0.0,0.0,6.83479976654053,0.471969157457352,284.026062011719,0.0,11.8088283538818,3.0,47.1749382019043,0.0,-337.975891113281,62.6800003051758,1.0,27.6350154876709,-38.0807571411133,3.06982517242432,75.3890151977539,2.35380864143372,3.0,5.29395484924316,0.0,0.273438930511475,42.1041107177734,0.277622014284134,8.15641498565674,0.0,35.9833793640137,0.353553384542465,4.0,0.0,39.1493873596191,1365.7646484375
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,6.0,0.2374,2116.36743164062,0.0,0.97556185722351,0.0,3054.9130859375,0.16666667163372,7.0,3172.7265625,48.0,134.0,0.0,3.0,3077.3896484375,1.0,0.0,0.0,0.852550268173218,3.0,0.67370331287384,0.0,0.0,-0.433201193809509,0.19245009124279,-0.023308115079999,0.383276641368866,1.28049027919769,6.0,0.0416607372462749,0.538406848907471,0.594116032123566,1.90000247955322,0.0394603759050369,0.0,0.0,0.0,2.11416697502136,0.127240225672722,0.0222661718726158,396.0,264.547027587891,0.225366085767746,0.0,0.0,1599.16149902344,0.301487296819687,9.0,0.0,5.0,0.333333343267441,67.0233840942383,0.0,0.0,0.751825392246246,0.0,0.153866082429886,7.17539262771606,0.0,2.47687101364136,2.33882617950439,1.0,88.9273986816406,3.0,3.05313563346863,5.64385604858398,52.4474067687988,5.0,3.0152735710144,446.218536376953,1136.46569824219,26.8085060119629,25.0,0.0,2.0,27.0,3.0,0.0,1.0,0.0,1.0,1.03051054477692,0.0552720092236996,0.0,0.0395284704864025,19.7530864197531,0.5,0.255121737718582,0.037037037037037,2.0,7.935,0.0263523142784834,4.66237497329712,3.70408163265306,114.06974029541,0.0,0.0,-290.522094726562,10.6020040512085,0.0,16.0066509246826,3.0,0.0,-25.2505207061768,155.826354980469,1.0,1.0,2.0,14.2337827682495,0.0,4.92150735855103,11.9884386062622,8.3823356628418,0.166447475552559,6.64001226425171,1.4491982460022,6.79064464569092,5.20849990844727,134.0,18.1898708343506,17.0301761627197,0.0,3.59655332565308,11.9012327194214,3.84390258789062,2.1889111995697,0.0,10.8681240081787,2.16097092628479,1.39405238628387,472.063690185547,10.0932712554932,0.0,0.880340337753296,0.0,0.0,0.0,0.0,2.0,7.70803689956665,87.1925,5.21671295166016,46.0,13.3968467712402,0.0,0.0,2.0,3.9629693031311,4.0,2.98981118202209,2.0,0.289336502552032,1900.06994628906,0.286925911903381,-0.736905813217163,0.235100001096725,-0.064047634601593,2.0,27.0,0.0,27.0,0.360632508993149,2.0,0.0,7.43877744674683,2.67000007629395,0.200000002980232,8.0,0.0,2.0,97.5,0.157810792326927,5.0,1297.0,0.710663497447968,19.7530860900879,-0.392007738351822,1.80997562408447,1.0,7.93499994277954,0.0426961779594421,3.70408153533936,0.248174592852592,0.200000002980232,52.9282379150391,0.0,3.2093026638031,280.176177978516,0.0,326.198991775513,0.0,713.575500488281,0.137999996542931,0.0,0.0,3.49456715583801,16.8327941894531,0.436899334192276,181.671524047852,0.63245552778244,32.8717613220215,0.0,30.0068016052246,0.0,-462.695831298828,96.3000030517578,1.0,30.1552925109863,-40.2148742675781,6.14030265808105,45.8666915893555,2.11449432373047,0.0,9.12922191619873,0.0,0.473892062902451,55.0207138061523,0.11800279468298,10.1778497695923,0.0,126.296607971191,0.117851130664349,6.0,2.0,53.9104270935059,1778.20104980469
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,3.0,0.5157,124.140464782715,0.0,0.0,0.0,112.48445892334,0.0,3.0,67.5381774902344,13.0,20.0,0.0,2.0,37.2463722229004,1.0,0.0,0.0,0.251423269510269,2.0,0.56314617395401,0.0,0.0,-0.215733915567398,0.0,0.121631443500519,0.0,0.0,1.0,-0.0234279092401266,0.562925755977631,0.0,0.5,-0.00818125810474157,0.0,0.0,0.0,0.535639047622681,0.0,2.21769237518311,31.0,76.164306640625,0.0,0.0,0.0,283.776519775391,0.0,4.0,0.0,1.0,0.5,41.4473152160645,0.0,0.0,0.622758507728577,0.0,0.349160969257355,0.0,0.0,0.0,0.0322748608887196,0.0,19.8181991577148,0.0,0.0322748608887196,3.58496260643005,4.39708757400513,2.0,0.0,190.112655639648,177.429870605469,14.9217748641968,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,2.0,0.0456435456871986,0.675519585609436,0.0,0.0,6.0,1.0,0.0,0.4,1.0,3.2,0.0,13.4438934326172,5.33333333333333,34.6472511291504,0.0,0.0,-32.335865020752,5.3898344039917,0.0,15.9982585906982,0.0,0.0,-8.0653829574585,114.704429626465,0.0,2.0,2.0,3.56256866455078,0.0,3.96614265441895,11.9965486526489,1.67351281642914,0.224300056695938,0.738165259361267,1.36654365062714,0.0,0.281056076288223,20.0,4.99156379699707,0.5,1.0,0.136718511581421,2.77005553245544,0.96607220172882,0.0,0.0,2.18252205848694,0.0,0.0,189.356582641602,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.577350258827209,21.9815,0.0,3.0,4.08517837524414,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.374754905700684,114.029998779297,0.236482247710228,-0.349754273891449,0.821900010108948,-0.0872375518083572,1.0,5.0,0.0,5.0,0.294877767562866,6.0,0.0,2.58346724510193,1.46000003814697,0.0,3.0,0.0,2.0,53.31,0.131117656826973,4.0,32.0,0.625245094299316,6.0,-0.345390141010284,0.583533763885498,0.0,3.20000004768372,0.049074936658144,5.33333349227905,0.377241492271423,0.0,12.6515512466431,0.0,1.0,57.805850982666,0.0,82.0379981994629,0.0,53.9495086669922,0.9200000166893,0.0,0.0,0.333333343267441,4.5371298789978,0.42555296421051,113.948356628418,0.0,9.56844902038574,0.0,7.90892601013184,0.0,-106.346641540527,53.310001373291,0.0,6.16246128082275,-26.5255393981934,0.288675129413605,7.21349287033081,0.40824830532074,0.0,0.288675129413605,0.0,0.378064930438995,3.49827718734741,0.295053899288177,0.0,0.0,9.81912231445312,0.0,3.0,0.0,2.49827718734741,139.028106689453
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,1.0,0.69598,62.993824005127,0.0,0.0,0.0,38.3469696044922,0.0,1.0,15.285120010376,7.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.097551591694355,0.0,0.749796628952026,0.0,0.0,-0.0246754568070173,0.0,-0.0208298843353987,0.0,0.0,0.0,-0.00327045749872923,0.47959977388382,0.0,0.0,0.0,0.0,0.0,0.0,4.61337745782942e-10,0.0,28.2096347808838,14.0,100.756866455078,0.0,0.0,0.0,111.434829711914,0.0,3.0,0.0,0.0,0.333333343267441,37.3526382446289,0.0,0.0,0.805772125720978,0.0,0.745722830295563,0.0,1.0,0.0,0.0,0.0,16.2707004547119,1.0,0.0,3.0,1.42282915115356,0.0,0.0,211.797668457031,73.1066436767578,16.9699287414551,4.0,0.0,1.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.403860241174698,0.0,0.0,4.0,0.5,0.0,0.0,0.0,3.0,0.0,46.7599716186523,4.0,35.8482437133789,0.0,0.0,-12.3738126754761,5.33800506591797,0.0,14.0499544143677,0.0,0.0,-6.58032274246216,62.7042274475098,0.0,0.0,0.0,2.23167061805725,0.0,3.51580190658569,11.9530916213989,0.920530200004578,0.303767889738083,0.333223581314087,1.48414981365204,1.0,0.0912870913743973,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.710064113140106,0.0,0.0,1.0,0.0,0.0,260.134246826172,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,15.81,0.0,1.0,2.71386790275574,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.34395158290863,24.0100002288818,0.261642813682556,-0.118722483515739,0.635500013828278,-0.0631359368562698,0.0,3.0,0.0,3.0,0.312460422515869,4.0,0.0,2.00380396842957,1.67999994754791,0.0,2.0,0.0,3.0,23.79,1.69992700471688e-10,4.0,10.0,0.65604841709137,4.0,-0.426043748855591,0.226449608802795,0.0,3.0,0.0525647662580013,4.0,0.194227859377861,0.0,8.38037872314453,0.0,1.41421353816986,68.3764343261719,0.0,50.0399990081787,0.0,23.6016368865967,0.319999992847443,0.0,0.0,0.0,5.47854566574097,0.359905958175659,111.040802001953,0.0,3.93962097167969,0.0,4.35998821258545,0.0,-38.3281860351562,23.7900009155273,0.0,3.16618514060974,-20.3827095031738,0.0,2.16618514060974,0.0,0.0,0.0,0.0,0.644644141197205,1.16618525981903,0.416630834341049,0.0,0.0,4.13669729232788,0.0,1.0,0.0,0.0,80.1797943115234
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,2.5938,350.808044433594,0.0,0.333333343267441,0.0,342.378082275391,0.0,0.0,172.777877807617,8.0,22.0,0.0,0.0,0.0,0.0,0.0,0.0,0.20918470621109,0.0,0.592591524124146,0.0,0.0,-0.0697282329201698,0.0,-0.104592353105545,0.0,0.0,0.0,0.0697282329201698,0.687969028949738,0.0,0.0,0.0,0.0,0.0,0.0,0.721199631690979,0.0,0.0,24.0,-194.176345825195,0.0,0.0,0.0,153.781265258789,0.0,3.0,0.0,0.0,0.333333343267441,36.1329002380371,0.0,0.0,1.0,0.0,0.25,1.0,0.0,0.0,1.94381725788116,0.0,30.7637996673584,0.0,0.0,3.58496260643005,2.8860342502594,2.0,0.0,39.1560249328613,22.0980529785156,3.21209812164307,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,0.857142865657806,5.75616073608398,0.0,0.0,6.0,0.5,0.551020383834839,0.2,0.0,2.22222222222222,0.0,13.8313856124878,3.0,63.5803642272949,0.0,0.0,-35.8821449279785,9.74158191680908,0.0,34.9720077514648,0.0,0.0,-8.97053623199463,0.0,0.0,1.0,0.0,5.69027423858643,0.0,6.56798601150513,11.998706817627,2.95194792747498,0.105155862867832,2.99647283554077,1.87910056114197,0.0,1.71428573131561,22.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,0.864739656448364,0.0,0.0,2.48803377151489,0.0,0.0,272.488403320312,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.988,0.0,4.0,3.01246571540833,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.85630202293396,19.0400009155273,0.287053763866425,-0.483261704444885,2.39919996261597,-0.120815426111221,0.0,5.0,0.0,5.0,0.23259262740612,6.0,0.0,1.42652654647827,1.24000000953674,0.0,2.0,0.0,2.0,0.0,0.239405080676079,0.0,29.0,0.143697962164879,6.0,-0.173516392707825,0.0810972228646278,0.0,2.22222232818604,0.0117880180478096,3.0,0.0,0.0,13.5735864639282,0.0,0.0,10.6695623397827,0.0,165.833995819092,0.0,6.02146291732788,2.57599997520447,0.0,0.0,0.0,0.875259459018707,0.707129895687103,233.332366943359,0.0,3.86641407012939,4.0,36.8510131835938,0.0,-131.683212280273,0.0,0.0,12.8069496154785,-32.9208030700684,1.33333337306976,29.2324562072754,0.666666686534882,4.0,0.0,0.0,0.484001576900482,34.8510131835938,0.354643374681473,0.0,0.0,6.78815317153931,0.0,0.0,2.0,0.0,362.415679931641
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,2.0,-0.6598,75.2305450439453,0.0,0.0,0.0,47.8227005004883,0.0,2.0,20.8609142303467,12.0,10.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0673389583826065,2.0,0.49215430021286,0.0,0.0,-0.0168347395956516,0.0,-0.0336694791913033,0.0,0.0,0.0,0.0168347395956516,0.540389835834503,0.0,0.0,0.0,0.0,0.0,0.0,0.508402109146118,0.0,6.13884115219116,14.0,129.787857055664,0.0,0.0,0.0,140.18879699707,0.0,3.0,0.0,0.0,0.333333343267441,25.7836093902588,0.0,0.0,0.816957235336304,0.0,0.497684478759766,0.0,0.0,0.0,0.0,0.0,17.9934005737305,0.0,0.0,3.0,2.83199167251587,0.0,0.0,198.7666015625,104.072212219238,12.9885444641113,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.404750436544418,0.0,0.0,4.0,0.5,0.0,0.333333333333333,0.0,3.0,0.0,16.9300098419189,4.0,18.4687366485596,0.0,2.0,-9.67004585266113,5.2450270652771,0.0,14.0092763900757,0.0,0.0,-3.42581915855408,49.008846282959,0.0,1.0,2.0,3.0,0.0,4.54363441467285,11.9938325881958,1.25,0.240663021802902,0.5,1.50134801864624,0.0,0.25,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.642347574234009,0.0,0.0,1.0,0.0,0.0,218.73649597168,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.1194,0.0,1.0,3.32795691490173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25762814283371,109.019996643066,0.193015590310097,-0.134891539812088,-0.63620001077652,-0.0477881878614426,0.0,3.0,0.0,3.0,0.039202619343996,4.0,0.0,2.17720723152161,1.46000003814697,0.0,2.0,0.0,0.0,24.06,0.152767032384872,2.0,10.0,0.74237185716629,4.0,-0.30096098780632,0.388698488473892,0.0,3.0,0.0485108159482479,4.0,0.183042749762535,0.333333343267441,11.0543441772461,0.0,0.0,53.2188339233398,0.0,52.0359992980957,1.0,27.8648509979248,0.583999991416931,0.0,0.0,0.0,3.47762250900269,0.566699981689453,68.9787368774414,0.0,8.74565601348877,0.0,4.71997594833374,0.0,-36.1165809631348,24.0599994659424,0.0,3.69235849380493,-12.7950649261475,0.0,2.33237051963806,0.0,0.0,0.0,0.0,0.394258171319962,1.0,0.268374055624008,0.0,0.0,6.87096118927002,0.0,2.0,0.0,0.0,96.5375137329102
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,4.0,3.5601,2205.14819335938,0.0,0.611773610115051,18.0,3354.70263671875,0.0958191603422165,2.0,3632.486328125,38.0,134.0,0.0,2.0,3387.58374023438,0.0,0.0,0.0,0.378451496362686,2.0,0.688110589981079,0.0,0.0,-0.21822714805603,0.0680413842201233,0.0759906694293022,0.492833852767944,0.348119169473648,0.0,-0.0209609065204859,0.38110089302063,0.861536383628845,0.721124768257141,0.00423676846548915,0.0,0.0,0.0,2.02137470245361,0.0255155190825462,1.26108980178833,394.0,85.2477569580078,0.148728296160698,0.0,18.0,1144.28747558594,0.193665519356728,10.0,0.0,1.0,0.5,80.3839492797852,0.0,0.0,0.684494078159332,2.0,0.195106759667397,6.37087631225586,0.0,3.86431336402893,1.69828367233276,0.0,99.7927017211914,1.0,2.65164566040039,5.58496236801147,58.595157623291,0.0,3.36120462417603,352.361297607422,650.878112792969,33.6964111328125,24.0,18.0,0.0,27.0,1.0,0.0,0.0,0.0,2.0,0.717335224151611,3.70793533325195,0.0,0.0255155190825462,17.4156378600823,1.0,0.190074488520622,0.0740740740740741,1.0,6.9575,0.0243760403245687,6.88440275192261,3.02140309155767,165.470108032227,0.0,0.0,-305.654663085938,13.1256303787231,0.0,15.9979343414307,4.0,6.0,-28.9217567443848,195.447982788086,1.0,2.0,2.0,12.6391267776489,0.0,4.90078210830688,11.8500003814697,7.52967071533203,0.0803537666797638,5.71003770828247,1.21862661838531,17.0366878509521,4.31972551345825,134.0,16.7338409423828,25.5196952819824,0.0,3.20492029190063,11.6090278625488,5.7098388671875,2.32557106018066,0.0,10.7621765136719,4.62402105331421,1.33225119113922,424.02685546875,9.4680528640747,0.0,0.825172066688538,12.0,0.0,0.0,0.0,2.0,8.2356071472168,87.9531,7.29465103149414,44.0,13.8173770904541,0.0,0.0,14.0,5.15149354934692,0.0,3.75248956680298,1.0,0.43119353055954,1129.0400390625,0.413236081600189,-0.796496212482452,1.92560005187988,-0.0753663256764412,0.0,27.0,0.0,27.0,0.295191198587418,0.0,0.0,6.08616352081299,3.22000002861023,0.0,9.0,0.0,0.0,66.76,0.146292224526405,9.0,1164.0,0.56880646944046,17.4156379699707,-0.361399173736572,1.0506933927536,1.0,6.95749998092651,0.0543951243162155,3.02140307426453,0.315505921840668,0.0,47.7431030273438,0.0,0.0,218.278961181641,0.0,304.215991973877,0.0,403.202606201172,1.61300003528595,0.0,0.0,0.0,20.8740787506104,0.416411280632019,267.113525390625,0.0,18.178897857666,0.0,27.0978755950928,0.0,-493.409362792969,66.7600021362305,0.0,28.6604595184326,-46.6875419616699,4.69902896881104,43.763298034668,1.80543994903564,0.0,8.4784049987793,0.0,0.421114474534988,48.317195892334,0.159760817885399,13.1987810134888,0.0,142.657363891602,0.0680413842201233,4.0,0.0,47.9851036071777,1788.55285644531
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,3.0,0.8649,494.198852539062,0.0,0.117851130664349,6.0,588.390625,0.0,3.0,489.249664306641,18.0,44.0,0.0,2.0,271.269897460938,0.0,1.0,0.0,0.099979281425476,1.0,0.817751407623291,0.0,0.0,-0.0604820139706135,0.0,0.0150372451171279,0.102062076330185,0.0,0.0,-0.00462723290547729,0.588460505008698,0.0589255653321743,0.0,7.84504300099798e-05,0.0,0.0,0.0,0.811546325683594,0.0,5.06744575500488,90.0,78.6513900756836,0.0320750139653683,0.0,6.0,388.939117431641,0.0160375069826841,6.0,0.0,1.0,0.5,49.7541389465332,1.0,0.0,0.77218371629715,0.0,0.332759171724319,1.0,0.0,0.0,0.257363170385361,0.0,43.4962005615234,1.0,0.257582873106003,4.32192802429199,12.4456844329834,0.0,0.206043154001236,227.75178527832,235.056564331055,24.185733795166,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.133333340287209,0.281642496585846,0.0,0.0,8.1,1.0,0.0166666675359011,0.1,0.0,4.0,0.0,10.0262460708618,2.28571428571429,56.1888084411621,0.0,0.0,-57.9909782409668,8.58138084411621,0.0,15.9949178695679,1.0,1.0,-9.63551044464111,85.8530654907227,0.0,1.0,2.0,5.35852861404419,0.0,4.74516582489014,11.8500003814697,2.86609601974487,0.239895448088646,1.81873166561127,1.61282300949097,6.08364343643188,1.15427267551422,44.0,7.39734125137329,4.74510288238525,0.0,0.661759674549103,4.8425350189209,1.61951875686646,0.377105087041855,0.0,3.78362226486206,0.0,0.106610611081123,290.999114990234,3.09851837158203,0.0,0.0430331490933895,5.0,0.0,0.0,0.0,1.0,2.03653573989868,39.7952,1.41711032390594,11.0,7.00986862182617,0.0,0.0,5.0,0.569035589694977,0.0,0.319035589694977,0.0,0.395646899938583,234.029998779297,0.231034100055695,-0.408336639404297,0.530700027942657,-0.0678473114967346,1.0,10.0,0.0,10.0,0.185020476579666,4.0,0.0,4.57880353927612,1.89999997615814,0.0,5.0,0.0,0.0,58.61,0.11577196419239,10.0,121.0,0.604353129863739,8.10000038146973,-0.343465089797974,0.623736798763275,0.0,4.0,0.0641783028841019,2.28571438789368,0.227816298604012,0.0,20.656343460083,0.0,0.0,85.8287582397461,0.0,128.089997291565,0.0,88.5815811157227,0.665000021457672,0.0,0.0,0.0,9.11444664001465,0.558958828449249,149.100402832031,0.0,8.08565616607666,0.0,11.4944448471069,0.0,-153.882553100586,58.6100006103516,0.0,10.8582649230957,-25.5684070587158,1.08925569057465,13.2179288864136,0.402368932962418,0.0,1.33925569057465,0.0,0.465403616428375,12.7162055969238,0.212690487504005,1.37377345561981,1.0,25.4735412597656,0.0,3.0,0.0,8.32892513275146,460.383422851562
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,3.0,3.1085,1457.87768554688,0.0,0.480313450098038,12.0,2120.61108398438,0.0,1.0,1998.58044433594,31.0,98.0,0.0,0.0,1520.55810546875,1.0,0.0,1.0,0.167921483516693,1.0,0.839925944805145,0.0,0.0,-0.0559106990695,0.078567422926426,-0.0341699831187725,0.37359693646431,0.333333343267441,1.0,0.0136532988399267,0.538561582565308,0.619346439838409,0.0,-0.0104576088488102,0.0,0.0,0.0,0.523740470409393,0.0441941730678082,5.2889986038208,276.0,98.002197265625,0.153896108269691,0.0,12.0,643.497375488281,0.218667790293694,9.0,0.0,1.0,0.444444447755814,46.8155784606934,0.0,0.0,0.8442901968956,0.0,0.264260560274124,5.9316611289978,0.0,0.0,1.22168064117432,0.0,76.3904037475586,1.0,1.7175041437149,5.16992521286011,34.1624221801758,1.0,1.9637246131897,331.463836669922,377.565032958984,21.9790287017822,18.0,12.0,0.0,20.0,0.0,0.0,0.0,0.0,2.0,0.564284384250641,0.899841964244843,0.0,0.0,13.005,0.800000011920929,0.116837978363037,0.1,0.0,5.17479191438763,0.0,5.26808834075928,2.4,131.888442993164,0.0,0.0,-150.231948852539,10.1284475326538,0.0,15.9959230422974,4.0,5.0,-14.030800819397,87.9644470214844,0.0,2.0,1.0,10.0512342453003,0.0,4.40842008590698,11.8500003814697,5.87382888793945,0.378810375928879,4.50619506835938,1.17967283725739,9.72837352752686,3.32010507583618,98.0,12.6983060836792,17.9952964782715,0.0,2.44508051872253,8.66470336914062,2.00250911712646,1.68647444248199,0.0,8.04429340362549,0.0,1.01064896583557,476.961059570312,7.00023889541626,0.0,0.663553297519684,7.0,0.0,0.0,0.0,1.0,5.66181039810181,71.211,4.6181435585022,29.0,15.6340713500977,0.0,0.0,8.0,3.27479839324951,1.0,2.62443423271179,1.0,0.413260966539383,783.030029296875,0.128086224198341,-0.470738768577576,0.948599994182587,-0.0439642928540707,0.0,20.0,0.0,20.0,0.227203205227852,5.0,0.0,13.1078214645386,2.77999997138977,0.0,8.0,0.0,2.0,43.37,0.0334999412298203,16.0,590.0,0.586739063262939,13.0050001144409,-0.301107108592987,0.668344795703888,0.0,5.17479181289673,0.0389060638844967,2.40000009536743,0.155709818005562,0.0,37.7723083496094,0.0,1.26940941810608,187.252380371094,0.0,226.169994354248,0.0,213.296112060547,1.75199997425079,0.0,0.0,1.4816472530365,12.4165134429932,0.451553165912628,233.461654663086,0.0,15.8296909332275,0.0,19.9089260101318,0.0,-265.932342529297,40.5400009155273,1.0,21.2179279327393,-24.8365497589111,3.42143082618713,31.0482978820801,1.29794895648956,0.0,5.02519607543945,0.0,0.189558073878288,31.4352073669434,0.209171205759048,6.83550786972046,0.0,63.5439109802246,0.0,2.0,0.0,24.660737991333,1214.70654296875
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.0,3.229,768.861328125,0.0,0.272165536880493,6.0,999.722778320312,0.0,1.0,836.970642089844,14.0,48.0,0.0,1.0,367.911956787109,0.0,0.0,0.0,0.103236570954323,0.0,0.600180268287659,0.0,0.0,-0.012208541855216,0.0,-0.0266903396695852,0.0555555559694767,0.0,0.0,-0.0425612591207027,0.493857949972153,0.222222223877907,0.0,0.0172219071537256,0.0,0.0,0.0,0.00792734138667583,0.0,5.62010192871094,76.0,-97.7304306030273,0.020833333954215,0.0,6.0,274.672912597656,0.0828964710235596,5.0,0.0,0.0,0.400000005960464,45.7287788391113,0.0,0.0,0.947767794132233,0.0,0.422529369592667,3.53277564048767,0.0,0.0,0.952288031578064,0.0,48.6542015075684,0.0,1.34548366069794,4.32192802429199,7.72856140136719,0.0,1.3047057390213,145.10774230957,102.738983154297,13.7004470825195,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.588477849960327,1.72344386577606,0.0,0.0,8.1,0.666666686534882,0.0944911167025566,0.0,0.0,2.93877551020408,0.0,8.56182765960693,1.75,94.2080764770508,0.0,0.0,-66.7010726928711,9.72657775878906,0.0,34.9710578918457,0.0,4.0,-12.4252595901489,20.2632732391357,0.0,0.0,1.0,7.1337308883667,0.0,6.44328546524048,11.9985628128052,3.64421582221985,0.207449212670326,3.03394603729248,1.1954665184021,0.5,1.88746237754822,48.0,7.72361469268799,5.11154460906982,0.0,1.37034583091736,4.60906076431274,2.21274828910828,0.525758147239685,0.0,4.39026069641113,0.0,0.312152802944183,367.682647705078,3.34344482421875,0.0,0.0272772368043661,2.0,0.0,0.0,0.0,0.0,2.35571956634521,45.8844,1.30466866493225,13.0,5.6930513381958,0.0,0.0,6.0,0.69780433177948,0.0,0.111111111938953,0.0,0.625958859920502,106.040000915527,0.388675272464752,-0.443190485239029,1.3128000497818,-0.0825587511062622,0.0,10.0,0.0,10.0,0.139415115118027,0.0,0.0,3.47237586975098,1.67999994754791,0.0,4.0,0.0,0.0,26.02,0.00139245903119445,7.0,110.0,0.374041169881821,8.10000038146973,-0.299190670251846,0.264828085899353,0.0,2.93877553939819,0.035315353423357,1.75,0.0522322095930576,0.0,20.8671722412109,0.0,0.0,56.2939567565918,0.0,192.431995391846,0.0,39.8571662902832,2.0550000667572,0.0,0.0,0.0,5.31503248214722,0.436081975698471,242.838180541992,0.0,4.97282791137695,3.0,33.4982490539551,0.0,-171.933944702148,26.0200004577637,0.0,16.0213966369629,-32.0283317565918,2.00613451004028,26.0427951812744,0.952529728412628,3.0,2.69851565361023,0.0,0.265526533126831,29.927339553833,0.175448760390282,3.27736973762512,1.0,13.4825229644775,0.0,1.0,0.0,36.1596565246582,691.164611816406
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.0,2.194,632.276123046875,0.0,0.333333343267441,6.0,832.702697753906,0.0,1.0,699.80517578125,23.0,48.0,0.0,1.0,288.913543701172,3.0,0.0,0.0,0.0189050417393446,0.0,0.509430050849915,0.0,0.0,-0.00777870789170265,0.0,-0.00169519090559334,0.0555555559694767,0.0,0.0,0.000671955232974142,0.659160614013672,0.222222223877907,0.0,0.0014538960531354,0.0,0.0,0.0,0.211572408676147,0.0,4.01597547531128,80.0,210.628082275391,0.020833333954215,0.0,6.0,231.447448730469,0.0745281279087067,5.0,0.0,0.0,0.400000005960464,21.6732196807861,0.0,0.0,0.949242770671844,0.0,0.471282511949539,3.30192732810974,0.0,0.0,1.01162731647491,0.0,47.3516006469727,0.0,0.882540822029114,4.32192802429199,15.5649728775024,3.0,1.17420744895935,285.775207519531,183.258102416992,13.6912422180176,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.516346037387848,2.38980674743652,0.0,0.0,8.1,0.666666686534882,0.131445854902267,0.0,0.0,2.93877551020408,0.0,8.63361835479736,1.75,27.1222763061523,0.0,0.0,-17.3926105499268,8.58035278320312,0.0,14.0030784606934,3.0,4.0,-2.88087391853333,18.3194122314453,0.0,0.0,1.0,6.73205089569092,0.0,5.95733261108398,11.8900003433228,3.44337558746338,0.232305318117142,2.79305505752563,1.51859033107758,0.333333343267441,1.88237142562866,48.0,7.72361469268799,5.65685415267944,0.0,0.982852399349213,4.60906076431274,2.673748254776,0.630813658237457,0.0,4.380539894104,0.0,0.205973982810974,342.602905273438,3.42994904518127,0.0,0.0328614637255669,2.0,0.0,0.0,0.0,0.0,2.10210156440735,45.0654,1.57683420181274,13.0,8.08380031585693,0.0,0.0,3.0,0.601579308509827,0.0,0.111111111938953,0.0,0.208208575844765,439.010009765625,0.330753862857819,-0.133517205715179,1.54589998722076,-0.0221154987812042,0.0,10.0,0.0,10.0,0.0673320740461349,0.0,0.0,5.19848012924194,2.33999991416931,0.0,4.0,0.0,0.0,26.02,0.0261723920702934,7.0,111.0,0.791791439056396,8.10000038146973,-0.302248537540436,0.507749378681183,0.0,2.93877553939819,0.0379340387880802,1.75,0.0507572144269943,0.766309440135956,25.6083087921143,0.0,2.44948983192444,103.142654418945,0.0,122.105997085571,0.0,66.1419372558594,1.5,0.0,0.0,5.42161178588867,4.94147491455078,0.584207713603973,75.1471252441406,0.0,13.5516910552979,0.0,10.3599882125854,0.0,-48.1893424987793,26.0200004577637,0.0,10.1661853790283,-7.98197746276855,2.15380668640137,14.3323707580566,0.942809045314789,0.0,2.17273211479187,0.0,0.27522200345993,13.498556137085,0.19353649020195,3.37359476089478,1.0,26.5895080566406,0.0,1.0,0.0,6.33237028121948,575.280090332031
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,5.385,1269.25231933594,1.0,0.683855593204498,6.0,1798.45141601562,0.0,0.0,1833.33618164062,14.0,70.0,0.0,0.0,1116.6455078125,0.0,0.0,0.0,0.229722589254379,0.0,0.488642752170563,0.0,0.0,0.0272514652460814,0.0,-0.0752719342708588,0.0370370373129845,0.5,0.0,-0.122439339756966,0.508661389350891,0.206568524241447,0.0,-0.0322349928319454,0.0,0.0,0.0,0.0862196311354637,0.0,1.10134840011597,128.0,-314.232788085938,0.015625,0.0,6.0,396.481262207031,0.0955731347203255,6.0,0.0,0.0,0.333333343267441,55.7512855529785,0.0,0.0,1.0,0.0,0.143447697162628,9.1254653930664,0.0,0.0,2.38675689697266,0.0,30.9638004302979,0.0,3.18857359886169,4.80735492706299,10.3402547836304,0.0,4.06783056259155,67.5440444946289,59.600944519043,7.64355134963989,14.0,6.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,0.801852881908417,13.5048904418945,0.0,0.0,12.0714285714286,0.5,0.394132077693939,0.0714285714285714,0.0,4.24489795918367,0.0,5.79693746566772,2.02040816326531,171.540283203125,0.0,0.0,-151.36735534668,11.2744207382202,1.0,34.9729766845703,0.0,6.0,-21.6158084869385,0.0,0.0,1.0,0.0,9.93317699432373,0.0,4.28521871566772,11.9985628128052,4.92348861694336,0.197120174765587,4.0654501914978,1.08291602134705,0.0,3.62600493431091,70.0,11.0414514541626,0.0,0.0,2.02002215385437,6.37478542327881,2.53229212760925,1.01001107692719,0.0,6.11695098876953,0.0,0.458130538463593,449.320861816406,5.3014235496521,0.0,0.13349212706089,0.0,0.0,0.0,0.0,0.0,3.83057880401611,60.314,2.21158576011658,25.0,6.48403644561768,0.0,0.0,6.0,1.1485595703125,0.0,0.42459636926651,2.0,0.849675238132477,14.0799999237061,0.390542566776276,-0.749754428863525,3.67490005493164,-0.107067659497261,0.0,14.0,0.0,14.0,0.213407382369041,3.0,0.0,3.86552453041077,1.24000000953674,0.0,5.0,0.0,0.0,45.82,0.0132972160354257,9.0,268.0,0.150324746966362,12.0714282989502,-0.192789793014526,0.13264673948288,0.0,4.24489784240723,0.0170113425701857,2.02040815353394,0.0,0.0,24.1639995574951,0.0,0.0,30.348949432373,0.0,295.33599281311,0.0,26.7799472808838,3.16300010681152,0.0,0.0,0.0,3.43440723419189,0.422274947166443,381.776824951172,0.0,3.35599994659424,5.0,54.4726943969727,0.0,-336.880310058594,34.1399993896484,0.0,25.0318050384521,-48.1077346801758,3.83057880401611,42.2883987426758,1.4066948890686,5.0,6.0276346206665,0.0,0.151979625225067,81.9136734008789,0.203607723116875,8.44773578643799,0.0,17.6682624816895,0.0,2.0,0.0,78.7167434692383,1083.04675292969
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,2.5017,224.30989074707,0.0,0.0,0.0,188.053802490234,0.0,0.0,72.2740325927734,6.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0976628810167313,0.0,0.601798951625824,0.0,0.0,-0.0319355763494968,0.0,-0.0436616763472557,0.0,0.0,0.0,0.0267658121883869,0.57289046049118,0.0,0.0,0.0,0.0,0.0,0.0,1.04039887816043e-09,0.0,29.078592300415,19.0,-91.9740829467773,0.0,0.0,0.0,136.281768798828,0.0,3.0,0.0,1.0,0.333333343267441,46.0650253295898,0.0,0.0,1.0,0.0,0.384534329175949,0.0,0.0,0.0,0.420848786830902,0.0,25.2621994018555,2.0,0.0,3.32192802429199,1.81979262828827,0.0,0.0,147.691741943359,51.9615287780762,17.8749771118164,5.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.371153742074966,3.03735184669495,0.0,0.0,5.0,0.5,0.0,0.0,0.0,2.25,0.0,31.9054126739502,4.0,92.8363647460938,0.0,0.0,-32.6620788574219,8.80775833129883,0.0,34.9710578918457,0.0,0.0,-10.9196281433105,0.0,0.0,0.0,0.0,4.47903060913086,0.0,5.76899528503418,11.998706817627,2.07722210884094,0.203862652182579,1.62483763694763,1.75766539573669,0.0,0.742307484149933,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,1.08967077732086,0.0,0.0,1.80209517478943,0.0,0.0,387.357543945312,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.642,0.0,2.0,2.75970983505249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.618719875812531,5.03000020980835,0.39484977722168,-0.217680633068085,1.74279999732971,-0.0727752670645714,0.0,4.0,0.0,4.0,0.223458230495453,5.0,0.0,1.67003893852234,1.35000002384186,0.0,2.0,0.0,2.0,0.0,3.76995767936705e-10,2.0,18.0,0.381280124187469,5.0,-0.144798561930656,0.134143576025963,0.0,2.25,0.0461459383368492,4.0,0.0,0.0,10.7267932891846,0.0,0.0,57.2095108032227,0.0,130.380996704102,0.0,20.1276893615723,2.64199995994568,0.0,0.0,0.0,6.92400789260864,0.508299887180328,239.665817260742,0.0,2.35320711135864,3.0,28.1382598876953,0.0,-84.3202362060547,0.0,0.0,9.85521221160889,-28.1900482177734,0.40824830532074,17.5679664611816,0.40824830532074,3.0,0.0,0.0,0.676475048065186,17.4255065917969,0.531400680541992,0.0,0.0,4.57950258255005,0.0,0.0,0.0,0.0,250.480194091797
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,4.0,-0.7802,706.594787597656,0.0,0.383276641368866,0.0,827.613708496094,0.0,4.0,817.472778320312,24.0,50.0,0.0,4.0,606.471252441406,0.0,0.0,0.0,0.443036794662476,4.0,0.721703469753265,0.0,0.0,-0.026647724211216,0.0,-0.243061184883118,0.0,1.66881787776947,2.0,0.00106764759402722,0.528482139110565,0.0,0.0,0.00247908150777221,0.0,0.0,0.0,1.04273819923401,0.0,1.27799737453461,114.0,-28.9426746368408,0.0,0.0,0.0,817.827270507812,0.0,7.0,0.0,0.0,0.428571432828903,80.2074127197266,0.0,0.0,0.628978788852692,0.0,0.212026298046112,3.96540641784668,0.0,0.0,1.00509333610535,0.0,50.472599029541,0.0,1.10625565052032,4.58496236801147,12.0184459686279,2.0,1.08679091930389,208.776306152344,382.407073974609,21.6681652069092,12.0,0.0,0.0,11.0,0.0,2.0,0.0,0.0,5.0,0.382951110601425,0.0585639998316765,0.0,0.0,12.0,0.75,0.0766553282737732,0.454545454545455,0.0,5.61224489795918,0.0,6.10468912124634,3.515625,106.140403747559,0.0,0.0,-194.413070678711,8.9259614944458,0.0,78.91943359375,0.0,0.0,-26.1374988555908,165.659225463867,0.0,5.0,4.0,9.44039058685303,0.0,5.58353137969971,11.9988508224487,5.6267523765564,0.230988785624504,3.71944761276245,1.48857665061951,0.200000002980232,2.78131771087646,50.0,9.723614692688,3.61440801620483,0.0,1.40377366542816,5.54011106491089,1.38870048522949,0.695703029632568,0.0,4.48929786682129,0.0,0.35623100399971,280.836059570312,3.91238260269165,0.0,0.214285716414452,0.0,0.0,0.0,0.0,4.0,1.7799928188324,51.6152,0.753101885318756,16.0,6.77882194519043,0.0,0.0,0.0,0.268245965242386,4.0,0.0555555559694767,0.0,0.532410979270935,397.059997558594,0.204858690500259,-0.975195467472076,-0.241999998688698,-0.131108328700066,4.0,11.0,0.0,11.0,0.11297070235014,12.0,0.0,4.34738302230835,1.46000003814697,0.0,6.0,0.0,6.0,80.92,0.153822928667068,0.0,206.0,0.467589050531387,12.0,-0.389359951019287,0.856463849544525,0.0,5.61224508285522,0.0485294386744499,3.515625,0.371021211147308,0.0,27.8695163726807,0.0,0.0,93.2176361083984,0.0,295.869995117188,0.0,170.742950439453,-0.272000014781952,0.0,0.0,0.0,9.67473411560059,0.435623586177826,237.718978881836,0.0,15.6984844207764,2.0,101.614059448242,0.0,-435.420196533203,80.9199981689453,0.0,23.6337184906006,-58.539249420166,2.47916269302368,27.9620876312256,0.856304705142975,0.0,2.86081576347351,0.0,0.52447098493576,47.3452606201172,0.114851489663124,3.16954231262207,0.0,25.0925006866455,0.0,4.0,4.0,41.906608581543,681.130615234375
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,2.0,3.8657,1376.18273925781,0.0,0.191638320684433,12.0,1981.28759765625,0.0,2.0,1804.4970703125,30.0,92.0,0.0,1.0,1383.19506835938,1.0,1.0,0.0,0.134301453828812,1.0,0.889400243759155,0.0,0.0,-0.0770390778779984,0.078567422926426,0.0131463687866926,0.37359693646431,0.0,1.0,0.00584734976291656,0.541146636009216,0.628175258636475,0.0,-0.018114160746336,0.0,0.0,0.0,0.473139137029648,0.0441941730678082,8.07097244262695,261.0,128.740524291992,0.153896108269691,0.0,12.0,594.384521484375,0.218667790293694,9.0,0.0,1.0,0.444444447755814,50.9156112670898,0.0,0.0,0.837679147720337,0.0,0.337852209806442,5.9316611289978,0.0,0.0,1.02373147010803,0.0,74.8607025146484,1.0,1.57566940784454,5.08746290206909,32.1694984436035,1.0,1.79495334625244,352.740844726562,363.531707763672,25.3085117340088,17.0,12.0,0.0,19.0,0.0,0.0,0.0,0.0,1.0,0.522997319698334,3.8498363494873,0.0,0.0,12.0554016620499,0.800000011920929,0.0797588974237442,0.0526315789473684,0.0,4.93827160493827,0.0,12.0270595550537,2.41975308641975,129.190200805664,0.0,0.0,-133.142318725586,10.0872745513916,0.0,15.9949188232422,4.0,5.0,-14.7686672210693,93.6171188354492,0.0,1.0,1.0,9.64298629760742,0.0,4.78504514694214,11.8500003814697,5.69331121444702,0.368342310190201,4.33439064025879,1.32508909702301,9.72837352752686,3.06816649436951,92.0,11.8280630111694,17.9952964782715,0.0,2.38791012763977,8.23718357086182,2.10322666168213,1.6376713514328,0.0,7.67665481567383,0.0,0.970469951629639,483.1240234375,6.07788133621216,0.0,0.622137665748596,7.0,0.0,0.0,0.0,1.0,5.5815896987915,70.0818,4.52099752426147,25.0,14.6765022277832,0.0,0.0,8.0,3.18392443656921,1.0,2.46687150001526,0.0,0.388389676809311,752.02001953125,0.143305718898773,-0.400271117687225,1.9621000289917,-0.0443996377289295,1.0,19.0,0.0,19.0,0.137473955750465,4.0,0.0,12.100136756897,2.89000010490417,0.0,8.0,0.0,2.0,32.59,0.0322378687560558,15.0,513.0,0.611610293388367,12.055401802063,-0.348237693309784,0.630320370197296,0.0,4.93827152252197,0.0438819229602814,2.419753074646,0.162320867180824,0.0,36.9703102111816,0.0,1.26940941810608,203.440155029297,0.0,210.170994758606,0.0,209.663696289062,2.59800004959106,0.0,0.0,1.4816472530365,14.5964603424072,0.480757772922516,224.00032043457,0.0,15.5316905975342,0.0,18.1344566345215,0.0,-230.852828979492,32.5900001525879,0.0,19.6644630432129,-25.6070976257324,2.3773558139801,28.3841133117676,1.21787130832672,0.0,4.29504156112671,0.0,0.303184628486633,25.6644630432129,0.21260978281498,5.76007175445557,0.0,58.8870735168457,0.0,2.0,0.0,21.9965553283691,1155.05725097656
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,1.0,2.2576,417.704132080078,0.0,0.0,0.0,441.519622802734,0.0,1.0,362.271209716797,21.0,34.0,0.0,0.0,267.556091308594,2.0,0.0,0.0,0.268622517585754,0.0,0.837581992149353,0.0,0.0,-0.0949278473854065,0.0,-0.152585357427597,0.0,0.0,2.0,0.155173391103745,0.653939127922058,0.0,0.0,-0.00501362141221762,0.0,0.0,0.0,0.708562195301056,0.0,0.179894730448723,72.0,81.4141693115234,0.0,0.0,0.0,276.035797119141,0.0,6.0,0.0,0.0,0.5,31.4064292907715,0.0,0.0,0.980113446712494,0.0,0.471962869167328,0.5,0.0,0.0,0.570414543151855,0.0,40.8679008483887,0.0,0.546750724315643,4.16992521286011,10.2588319778442,4.0,0.59486597776413,216.135101318359,170.044189453125,8.64627265930176,9.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,4.0,0.333333343267441,1.84824025630951,0.0,0.0,9.0,1.0,0.0,0.5,1.0,4.83950617283951,0.0,3.29303669929504,4.5,47.2676467895508,0.0,0.0,-37.187801361084,8.07851314544678,0.0,34.9701538085938,0.0,0.0,-7.98553848266602,6.97732162475586,0.0,4.0,0.0,7.24494934082031,0.0,5.41761922836304,11.9985628128052,4.04616928100586,0.183529153466225,2.6831374168396,1.61612784862518,0.25,1.76840019226074,34.0,7.27602100372314,2.30940103530884,0.0,0.614792108535767,4.20190715789795,1.84745764732361,0.372521251440048,0.0,3.26254224777222,0.0,0.0874817743897438,343.878692626953,2.19858479499817,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02022004127502,41.449,0.569035589694977,8.0,6.05747699737549,0.0,0.0,0.0,0.117851130664349,2.0,0.0,0.0,0.383977800607681,328.029998779297,0.304987967014313,-0.302094370126724,1.35950005054474,-0.0648703649640083,0.0,8.0,0.0,8.0,0.117217294871807,9.0,0.0,3.50145721435547,1.78999996185303,0.0,5.0,0.0,3.0,9.23,0.116973154246807,0.0,100.0,0.616022169589996,9.0,-0.371339321136475,0.484655171632767,0.0,4.83950614929199,0.0246433634310961,4.5,0.0198865663260221,0.25,23.7235164642334,0.0,1.41421353816986,75.8322982788086,0.0,158.970995903015,0.0,59.6610260009766,2.47000002861023,0.0,0.0,2.30940103530884,3.0335967540741,0.590658068656921,134.720932006836,0.0,15.8744840621948,2.0,25.1999759674072,0.0,-105.991622924805,9.22999954223633,0.0,12.5676584243774,-22.7601585388184,0.910683631896973,14.2318429946899,0.577350258827209,2.0,0.902368903160095,0.0,0.371530711650848,17.7674465179443,0.0953378081321716,0.922589004039764,0.0,20.8998527526855,0.0,1.0,2.0,9.90347480773926,426.856536865234
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,9.0,-2.9253,1070.31323242188,0.0,0.437684178352356,6.0,1516.79711914062,0.0,9.0,1430.97229003906,33.0,88.0,0.0,5.0,1107.89123535156,0.0,0.0,0.0,0.764472544193268,5.0,0.800910890102386,0.0,0.0,-0.429035246372223,0.078567422926426,0.161953657865524,0.326092690229416,1.24381601810455,2.0,-0.234380409121513,0.52134782075882,0.601661562919617,1.24080646038055,0.157591789960861,0.0,0.0,0.0,0.95729261636734,0.0453609228134155,2.42982769012451,240.0,163.338531494141,0.115754850208759,0.0,0.0,1435.05529785156,0.145443856716156,9.0,0.0,1.0,0.444444447755814,105.015808105469,1.0,0.25,0.453132599592209,1.0,0.137538269162178,5.9316611289978,0.0,0.0,1.15856325626373,0.0,51.6804008483887,0.0,1.46273601055145,5.08746290206909,24.8194179534912,2.0,1.59013366699219,332.601440429688,951.056701660156,47.4609451293945,17.0,0.0,0.0,18.0,2.0,0.0,0.0,0.0,2.0,0.55485999584198,3.01057195663452,0.0,0.0,13.4320987654321,0.800000011920929,0.111196331679821,0.111111111111111,1.0,5.32544378698225,0.0,3.73283791542053,2.56,84.9470138549805,0.0,2.0,-242.901611328125,9.42023468017578,0.0,16.0,0.0,0.0,-28.8847312927246,274.453247070312,0.0,2.0,7.0,8.94528102874756,0.0,4.30835771560669,11.9962921142578,5.19533109664917,0.228334724903107,3.9709734916687,1.44945573806763,0.200000002980232,2.87000226974487,88.0,12.5769853591919,4.27112150192261,1.0,1.90305685997009,8.04091262817383,2.60365724563599,1.16443407535553,0.0,7.34548091888428,0.0,0.610032260417938,227.411087036133,6.39535140991211,0.0,0.29176852107048,0.0,0.0,0.0,0.0,4.0,5.02612113952637,50.5509,3.58379697799683,27.0,9.83089351654053,0.0,0.0,0.0,2.41229176521301,3.0,1.35123538970947,0.0,0.337268233299255,884.090026855469,0.264844417572021,-0.964401185512543,-1.73510003089905,-0.114682108163834,3.0,18.0,0.0,18.0,0.17237862944603,1.0,1.0,6.26994371414185,1.35000002384186,0.0,8.0,0.0,0.0,144.71,0.0973759442567825,4.0,496.0,0.662731766700745,13.4320983886719,-0.408791244029999,1.89504742622375,0.0,5.32544374465942,0.094569280743599,2.55999994277954,0.546867370605469,0.0,33.1586875915527,0.0,0.0,166.920791625977,0.0,232.110995292664,0.5,477.301422119141,-1.72200000286102,1.0,0.0,0.0,23.8189563751221,0.501257300376892,169.262893676758,0.0,22.707311630249,0.0,22.3122978210449,0.0,-483.998565673828,141.300003051758,1.0,21.3220348358154,-57.554859161377,3.43322372436523,32.283260345459,1.34810972213745,0.0,5.33153676986694,0.0,0.42685067653656,35.1358375549316,0.0746685117483139,7.08817863464355,0.0,50.2779083251953,0.0,8.0,5.0,29.1673641204834,907.697875976562
+InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,4.0,1.9292,1112.6123046875,0.0,0.416666656732559,12.0,1516.52697753906,0.0,2.0,1439.82458496094,28.0,82.0,0.0,4.0,983.597290039062,0.0,0.0,0.0,0.153069943189621,2.0,0.76200532913208,0.0,0.0,-0.0342711210250854,0.0,-0.0672850757837296,0.136082768440247,0.142857149243355,0.0,0.0277267191559076,0.559957563877106,0.350732952356339,0.0,0.00826995726674795,0.0,0.0,0.0,0.403968840837479,0.0,2.73654699325562,230.0,91.9425506591797,0.0481125228106976,0.0,12.0,732.732360839844,0.073350615799427,9.0,0.111111111938953,0.0,0.444444447755814,70.5585556030273,0.0,0.0,0.664310455322266,2.0,0.226853340864182,5.26933193206787,0.0,0.0,0.852615058422089,0.0,69.7819976806641,0.0,0.868088901042938,5.0,27.8370380401611,0.0,0.989021480083466,277.625366210938,439.07080078125,29.8906707763672,16.0,12.0,0.0,17.0,0.0,0.0,0.0,0.0,1.0,0.462432771921158,1.21881604194641,0.0,0.0,12.4567474048443,0.800000011920929,0.070810928940773,0.0588235294117647,0.0,5.10416666666667,0.0,7.26809167861938,2.83111111111111,86.0283584594727,0.0,0.0,-136.055801391602,9.7813892364502,0.0,15.9959230422974,2.0,6.0,-18.8417625427246,155.527694702148,0.0,1.0,4.0,8.51322937011719,0.0,5.27607822418213,11.8500003814697,4.75063180923462,0.363716512918472,3.54718971252441,1.63417851924896,5.46963167190552,2.39420700073242,82.0,11.7067422866821,15.0080585479736,0.0,1.44647336006165,7.57538747787476,2.04513382911682,0.99657428264618,0.0,7.05539989471436,0.0,0.502102375030518,307.780456542969,5.94414329528809,0.0,0.245594993233681,6.0,0.0,0.0,0.0,2.0,4.03467750549316,64.0324,3.39886808395386,24.0,13.4779863357544,0.0,0.0,10.0,2.18593811988831,0.0,1.32471287250519,0.0,0.400776028633118,601.039978027344,0.151738822460175,-0.633836388587952,-1.10399997234344,-0.0877771824598312,0.0,17.0,0.0,17.0,0.194100216031075,0.0,0.0,11.028883934021,2.33999991416931,0.0,8.0,0.0,0.0,92.5,0.0299724899232388,16.0,440.0,0.599223971366882,12.4567470550537,-0.359773725271225,0.947686314582825,0.0,5.10416650772095,0.0645157471299171,2.83111119270325,0.335689544677734,0.0,32.9255142211914,0.0,0.0,128.626098632812,0.0,204.143995285034,0.0,203.425094604492,1.09800004959106,0.0,0.0,0.0,13.8485918045044,0.528474688529968,185.682800292969,0.0,11.7984838485718,0.0,18.268913269043,0.0,-293.661560058594,92.5,0.0,17.9965553283691,-40.6678848266602,3.11453151702881,25.9931087493896,1.27614235877991,0.0,3.48781371116638,0.0,0.545746326446533,27.100040435791,0.137753054499626,4.9586329460144,2.0,50.4267616271973,0.0,4.0,0.0,17.660737991333,966.334899902344
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,4.0,1.7947,846.2294921875,0.0,0.0,6.0,1036.89685058594,0.0,3.0,936.106262207031,33.0,72.0,0.0,2.0,787.4296875,2.0,0.0,0.0,0.387063324451447,2.0,0.829270720481873,0.0,0.0,-0.155296474695206,0.0,-0.00184348598122597,0.0833333358168602,0.25,2.0,-0.111889742314816,0.540079236030579,0.117851130664349,0.251976311206818,0.0677135810256004,0.0,0.0,0.0,0.516197681427002,0.0,3.08608913421631,260.0,197.529479980469,0.0277777779847383,0.0,6.0,725.498229980469,0.0252291187644005,11.0,0.0,1.0,0.454545468091965,49.0432395935059,0.0,0.0,0.781797111034393,0.0,0.267105460166931,1.74020218849182,0.0,0.0,0.433609813451767,0.0,65.0727005004883,1.0,0.541820108890533,5.0,38.8163108825684,3.0,0.450009286403656,345.773101806641,507.792083740234,20.1888065338135,16.0,6.0,0.0,16.0,0.0,0.0,0.0,0.0,6.0,0.406117677688599,0.123200997710228,0.0,0.0,14.0625,0.833333313465118,0.0,0.375,1.0,7.35,0.0,6.61036157608032,5.77777777777778,73.2348403930664,0.0,1.0,-107.550498962402,8.79890060424805,0.0,15.998706817627,0.0,2.0,-14.2545738220215,107.795890808105,0.0,6.0,2.0,9.56467533111572,0.0,4.64147853851318,11.9962186813354,5.3227481842041,0.356335133314133,3.55871200561523,1.33184111118317,4.95188188552856,1.92988407611847,72.0,11.9662551879883,8.87303447723389,0.0,1.28148639202118,7.61339235305786,2.46633052825928,0.699812471866608,0.0,6.64584970474243,0.0,0.357243090867996,386.220855712891,4.2727255821228,0.0,0.205837965011597,4.0,0.0,0.0,0.0,1.0,3.63410830497742,62.5385,2.32232642173767,18.0,15.570237159729,0.0,0.0,6.0,1.4312196969986,2.0,1.03165686130524,1.0,0.300078153610229,849.039978027344,0.158400312066078,-0.440685838460922,-0.351000010967255,-0.0584078058600426,1.0,16.0,0.0,16.0,0.206903293728828,7.0,0.0,12.5877084732056,2.33999991416931,0.0,10.0,0.0,4.0,58.56,0.033152848482132,10.0,517.0,0.699921846389771,14.0625,-0.417630821466446,1.02788436412811,0.0,7.34999990463257,0.0408666431903839,5.77777767181396,0.218202903866768,0.090909093618393,35.9614791870117,0.0,2.53432321548462,170.81770324707,0.0,206.135994911194,0.0,250.857788085938,1.067999958992,0.0,0.0,1.77172791957855,9.9736089706421,0.43217721581459,148.243637084961,0.0,22.1185188293457,0.0,18.6833953857422,0.0,-217.706176757812,58.560001373291,0.0,17.660737991333,-28.8544330596924,1.40857458114624,23.0445728302002,1.10517168045044,0.0,2.32139992713928,0.0,0.359584599733353,20.1590156555176,0.143079861998558,2.29936194419861,0.0,70.4121398925781,0.0,4.0,1.0,19.9886741638184,782.694763183594
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,4.0,2.2255,1025.1259765625,0.0,0.16666667163372,12.0,1340.40197753906,0.0,3.0,1194.51867675781,29.0,80.0,0.0,3.0,822.327270507812,0.0,0.0,0.0,0.167521744966507,0.0,0.902016699314117,0.0,0.0,-0.058197483420372,0.0,-0.0253850612789392,0.151374712586403,0.0,0.0,-0.0238990858197212,0.566549777984619,0.326454192399979,0.0,-0.0223735794425011,0.0,0.0,0.0,0.865504622459412,0.0,1.6909247636795,257.0,172.218933105469,0.0518340393900871,0.0,12.0,714.045654296875,0.0649764463305473,10.0,0.464158892631531,0.0,0.5,58.8684005737305,0.0,0.0,0.822996377944946,0.0,0.215298101305962,2.94815921783447,0.0,0.0,0.613253593444824,0.0,72.8355026245117,0.0,0.60065895318985,5.0,32.4011764526367,0.0,0.643736004829407,334.201049804688,480.940948486328,29.7328872680664,16.0,12.0,0.0,17.0,0.0,0.0,0.0,0.0,2.0,0.398974478244781,3.35256099700928,0.0,0.0,12.4567474048443,1.0,0.0277777779847383,0.117647058823529,1.0,5.55765595463138,0.0,2.97375106811523,3.49519890260631,80.3728103637695,0.0,0.0,-115.662635803223,8.73480319976807,0.0,15.9949188232422,0.0,5.0,-14.4565505981445,87.8262100219727,0.0,2.0,3.0,8.6817512512207,0.0,5.5415997505188,11.8500003814697,4.83367490768433,0.348835378885269,3.46182107925415,1.33736419677734,6.64601612091064,2.17405438423157,80.0,11.5436058044434,12.8742036819458,0.0,1.28828120231628,7.64786720275879,1.92009389400482,0.85411274433136,0.0,6.99524545669556,0.0,0.352294057607651,408.356964111328,5.50887489318848,0.0,0.173916861414909,7.0,0.0,0.0,0.0,0.0,3.90935230255127,66.1952,3.31661820411682,21.0,13.8206872940063,0.0,0.0,12.0,1.87282335758209,0.0,1.18877732753754,0.0,0.326456308364868,660.039978027344,0.138928964734077,-0.469795644283295,-1.8309999704361,-0.0587192624807358,0.0,17.0,0.0,17.0,0.162237480282784,0.0,0.0,11.0350885391235,2.33999991416931,0.0,9.0,0.0,0.0,87.29,0.0626238510012627,16.0,474.0,0.673543691635132,12.4567470550537,-0.310134172439575,0.969281017780304,0.0,5.55765581130981,0.059923205524683,3.49519896507263,0.177003592252731,0.0,33.890308380127,0.0,0.0,165.824951171875,0.0,202.151995658875,0.0,238.634811401367,0.264999985694885,0.0,0.0,0.0,14.7529582977295,0.423876464366913,161.982131958008,0.0,14.1476907730103,0.0,17.8544330596924,0.0,-233.104705810547,87.2900009155273,0.0,18.1627388000488,-29.1355113983154,2.30230164527893,25.3254795074463,1.16832792758942,0.0,2.67227935791016,0.0,0.346937984228134,23.6854667663574,0.0862710773944855,3.68958640098572,3.0,64.5605239868164,0.0,4.0,0.0,15.7162055969238,913.366271972656
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,2.0,6.1982,1614.326171875,0.0,0.5,12.0,2323.45483398438,0.0,0.0,2298.24780273438,22.0,100.0,0.0,0.0,1653.79333496094,0.0,0.0,0.0,0.523164927959442,0.0,,0.0,0.0,-0.147959813475609,0.0,-0.22543115913868,0.16666667163372,0.0,0.0,-0.067031167447567,,0.536491930484772,0.0,0.0605561919510365,0.0,0.0,0.0,,0.0,,280.0,,0.0520833320915699,0.0,12.0,,0.152568072080612,9.0,0.0,0.0,0.444444447755814,,0.0,0.0,,0.0,,9.51926708221436,0.0,0.0,1.91560888290405,0.0,25.7005996704102,0.0,1.77332270145416,5.16992521286011,,0.0,2.30344223976135,,,,18.0,12.0,0.0,20.0,1.0,0.0,0.0,0.0,0.0,0.890355944633484,7.12356090545654,0.0,0.0,13.005,0.800000011920929,0.242063492536545,0.0,2.0,4.83555555555556,0.0,,2.4,,0.0,0.0,,9.7629337310791,0.0,34.9720077514648,0.0,8.0,,,0.0,0.0,0.0,11.6614713668823,0.0,6.6611008644104,11.9985237121582,6.39368438720703,,5.25902843475342,,1.53261888027191,3.85741233825684,100.0,12.861442565918,12.8930206298828,0.0,2.19124722480774,8.54171371459961,,1.61290204524994,0.0,8.36366748809814,0.0,0.932097136974335,,7.18527793884277,0.0,0.555804252624512,4.0,0.0,0.0,0.0,0.0,5.54163694381714,73.072,5.05364370346069,31.0,,0.0,0.0,0.0,3.56174755096436,12.0,2.5759220123291,0.0,,270.059997558594,,,2.66899991035461,,0.0,20.0,0.0,20.0,0.168600007891655,0.0,0.0,,2.11999988555908,0.333333343267441,8.0,0.0,0.0,18.46,,14.0,571.0,,13.0050001144409,-0.355713248252869,,0.0,4.83555555343628,,2.40000009536743,,0.0,34.1111717224121,0.0,0.0,,0.0,317.94199180603,0.0,,4.15999984741211,0.0,0.0,0.0,,,,0.0,9.88482761383057,4.0,50.3999519348145,0.0,,18.4599990844727,0.0,29.1353168487549,,3.86641621589661,48.2706336975098,1.60947573184967,4.0,4.97002696990967,0.0,,65.4706115722656,,8.09933853149414,0.0,,0.0,2.0,0.0,42.8632583618164,1362.29150390625
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,1.0,4.6182,5266.41943359375,0.0,5.66212558746338,0.0,10314.2861328125,2.2745189666748,1.0,10821.19921875,21.0,164.0,0.0,0.0,5272.8779296875,0.0,0.0,0.0,0.650667309761047,0.0,0.516901016235352,0.125,0.0,0.113576859235764,0.894337594509125,-0.149102911353111,3.57286286354065,0.0,0.0,-0.709297060966492,0.384889185428619,10.947527885437,0.0,0.187556475400925,0.0,0.0,0.125,1.66712784767151,0.941946685314178,0.23650985956192,221.0,-465.305236816406,3.82886695861816,0.0,0.0,1290.96313476562,11.9094018936157,6.0,0.0,1.0,0.333333343267441,118.617385864258,0.0,0.0,0.930314421653748,0.0,0.161628842353821,0.0,0.0,4.44149208068848,20.1084079742432,0.0,83.1997985839844,0.0,44.4492645263672,5.39231729507446,14.1053991317749,0.0,89.2619247436523,123.15291595459,223.416809082031,22.4285831451416,21.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,4.87904167175293,20.239200592041,0.0,0.72766101360321,13.44,0.5,6.60338497161865,0.0,0.0,2.22222222222222,2.77818655967712,7.71003532409668,0.45,418.753356933594,0.0,0.0,-759.677795410156,16.7201957702637,0.0,34.9779205322266,0.0,0.0,-68.4490127563477,49.5890159606934,8.0,0.0,0.0,16.7471828460693,0.0,7.08480787277222,11.9985313415527,9.37359142303467,0.0522207021713257,12.0342350006104,1.11512887477875,0.0,15.3058862686157,164.0,16.0773506164551,0.0,0.0,13.9175109863281,9.15470027923584,2.24975180625916,11.7746887207031,0.0,11.5013885498047,0.0,8.83083152770996,662.022033691406,14.3867511749268,0.0,5.95126962661743,0.0,0.0,0.0,0.0,0.0,13.2141017913818,88.116,11.3249454498291,72.0,6.56050825119019,0.0,0.0,1.0,8.67335605621338,1.0,5.88321208953857,1.0,0.826937854290009,205.110000610352,0.342923402786255,-1.50018227100372,4.4987998008728,-0.135170459747314,0.0,25.0,0.0,25.0,0.227750346064568,0.0,0.0,2.64362859725952,1.35000002384186,0.0,5.0,0.0,0.0,17.07,0.254115641117096,2.0,604.0,0.173062115907669,13.4399995803833,-0.293300718069077,0.313959151506424,9.0,2.22222232818604,0.0315180346369743,0.449999988079071,0.0696855634450912,0.0,40.2019996643066,0.0,0.0,87.636978149414,0.0,490.638987541199,0.0,158.985870361328,3.7260000705719,0.0,0.0,0.0,15.9604272842407,0.419405698776245,588.458129882812,0.0,5.15799999237061,10.0,98.9020080566406,0.0,-1067.54626464844,17.0699996948242,0.0,44.8494644165039,-96.1887969970703,18.0511207580566,116.025581359863,4.49102544784546,10.0,39.6188278198242,21.1966533660889,0.310833990573883,273.047332763672,0.125341817736626,78.5701141357422,0.0,30.5811653137207,0.644337594509125,1.0,0.0,258.300506591797,3548.76123046875
+InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,6.0,3.2238,2176.9736328125,0.0,1.52992963790894,12.0,2895.67626953125,0.40824830532074,4.0,2864.17553710938,66.0,158.0,0.0,0.0,2478.244140625,4.0,0.0,2.0,0.661913633346558,2.0,0.883366346359253,0.0,2.0,-0.331661283969879,0.0,0.0240117516368628,0.170103460550308,0.720292091369629,6.0,0.00728317257016897,0.573330521583557,0.194434314966202,0.984731912612915,-0.0270747188478708,0.0,0.0,0.0,2.03632426261902,0.0,2.16087579727173,837.0,361.123229980469,0.0561312772333622,0.0,12.0,2241.982421875,0.0477074943482876,17.0,0.0,2.0,0.470588237047195,81.962028503418,0.0,0.0,0.777553200721741,0.0,0.132708176970482,3.33102440834045,0.0,2.18875312805176,2.91689682006836,0.0,128.031402587891,2.0,2.63524985313416,6.0,176.152694702148,6.0,1.97200894355774,611.264770507812,1590.93896484375,35.9061393737793,32.0,12.0,0.0,33.0,0.0,0.0,0.0,0.0,13.0,2.28796982765198,4.55651712417603,0.0,0.353553384542465,28.2387511478421,0.888888895511627,0.261453151702881,0.393939393939394,2.0,13.1852551984877,0.0645497217774391,0.835242569446564,9.29156283374867,215.473480224609,0.0,0.0,-560.812866210938,10.7343349456787,0.0,16.0066566467285,2.0,4.0,-39.6728286743164,191.617095947266,0.0,13.0,2.0,19.3888626098633,0.0,4.32627773284912,11.9883632659912,10.9468851089478,0.364527225494385,9.30609321594238,1.37443888187408,20.2350521087646,5.6122579574585,158.0,23.777811050415,19.7639865875244,0.0,3.18227863311768,15.0265111923218,4.04774236679077,1.94806671142578,0.0,14.2792291641235,4.46268129348755,1.03894066810608,669.789184570312,10.8674459457397,0.0,0.72589898109436,8.0,0.0,0.0,6.0,2.0,6.69744825363159,120.285,5.40111112594604,47.0,33.6824111938477,0.0,0.0,10.0,3.52831888198853,4.0,2.76169943809509,2.0,0.290387392044067,3497.06005859375,0.120173774659634,-0.755791366100311,2.13459992408752,-0.0534659288823605,0.0,33.0,0.0,33.0,0.337834179401398,10.0,1.0,27.5983448028564,3.66000008583069,0.200000002980232,16.0,0.0,5.0,98.72,0.0604566000401974,14.0,3480.0,0.709612607955933,28.2387504577637,-0.346152812242508,1.84690892696381,2.0,13.1852550506592,0.0416831634938717,9.29156303405762,0.222446829080582,0.782973527908325,73.2429656982422,0.0,7.41517496109009,526.547302246094,0.0,408.279989242554,0.0,1370.44482421875,4.4210000038147,0.0,0.0,3.50616240501404,30.9297733306885,0.287024825811386,250.141525268555,2.13808989524841,42.9170379638672,0.0,36.6468124389648,0.0,-651.043395996094,93.0599975585938,0.0,35.6567344665527,-46.0558853149414,7.19754362106323,50.8698577880859,3.35184407234192,0.0,6.27667570114136,0.0769230797886848,0.514083564281464,53.3097457885742,0.101643837988377,6.6810188293457,0.0,437.314910888672,0.40824830532074,4.0,0.0,41.6530113220215,1931.24096679688
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.0,1.5772,412.381530761719,0.0,0.16666667163372,6.0,494.454864501953,0.0,1.0,354.897430419922,17.0,36.0,0.0,1.0,78.6523818969727,1.0,0.0,0.0,0.0158196594566107,0.0,0.513675391674042,0.0,0.0,-0.00656501203775406,0.0,0.00125011580530554,0.0833333358168602,0.0,0.0,-0.00265463534742594,0.565382659435272,0.16666667163372,0.0,5.97015277890023e-05,0.0,0.0,0.0,0.10078702121973,0.0,3.30030941963196,54.0,118.47135925293,0.0277777779847383,0.0,6.0,194.564376831055,0.0438152849674225,4.0,0.0,0.0,0.25,26.3904151916504,0.0,0.0,0.906417548656464,0.0,0.505981922149658,1.0,0.0,0.0,0.429558366537094,0.0,38.7876014709473,0.0,0.323895931243896,4.0,8.43179035186768,1.0,0.286372244358063,222.104187011719,132.663955688477,13.335412979126,8.0,6.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.227670907974243,0.426539599895477,0.0,0.0,6.125,0.333333343267441,0.0481125228106976,0.0,0.0,2.52,0.0,15.4239826202393,1.48760330578512,33.7570495605469,0.0,0.0,-20.1632556915283,8.04589366912842,0.0,14.0090999603271,1.0,2.0,-4.25249719619751,30.4832668304443,0.0,0.0,1.0,4.88675117492676,0.0,5.71616888046265,11.9935121536255,2.61602544784546,0.175689920783043,1.85658800601959,1.22783648967743,3.96540641784668,1.18846142292023,36.0,5.98312759399414,4.29827976226807,0.0,0.586787641048431,3.80453038215637,2.39714431762695,0.330187529325485,0.0,3.23902487754822,0.0,0.087630569934845,295.253753662109,2.54033637046814,0.0,0.0160375069826841,4.0,0.0,0.0,0.0,0.0,1.50166130065918,35.5914,1.02437734603882,8.0,5.77672004699707,0.0,0.0,5.0,0.333333343267441,0.0,0.0833333358168602,0.0,0.318148761987686,233.009994506836,0.414966344833374,-0.190031871199608,0.65310001373291,-0.0400783494114876,0.0,8.0,0.0,8.0,0.0497513934969902,0.0,0.0,3.27878856658936,2.11999988555908,0.0,3.0,0.0,0.0,26.02,0.0174471009522676,7.0,60.0,0.681851208209991,6.125,-0.33662161231041,0.407273203134537,0.0,2.51999998092651,0.0409392006695271,1.48760330677032,0.0935824438929558,0.0,19.4211368560791,0.0,1.3731781244278,72.3475570678711,0.0,98.0839977264404,0.0,43.2135620117188,0.716000020503998,0.0,0.0,1.41421353816986,4.34383773803711,0.525409936904907,103.632827758789,0.0,9.17886257171631,0.0,8.35998821258545,0.0,-61.9004135131836,26.0200004577637,0.0,8.16618537902832,-13.0550022125244,1.13807117938995,10.3323707580566,0.471404522657394,0.0,1.04044008255005,0.0,0.137043952941895,8.49855613708496,0.207780539989471,1.13807117938995,1.0,15.0006694793701,0.0,1.0,0.0,2.16618514060974,388.408355712891
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,3.0,0.9391,820.535339355469,0.0,0.350732952356339,6.0,1097.31689453125,0.0,3.0,998.400329589844,17.0,58.0,0.0,1.0,603.584655761719,0.0,0.0,1.0,0.272572845220566,1.0,0.523364007472992,0.0,0.0,-0.107843726873398,0.0,0.0329131819307804,0.0555555559694767,0.5,0.0,-0.0566328763961792,0.564714848995209,0.198741674423218,0.0,-0.099249705672264,0.0,0.0,0.0,0.164495587348938,0.0,0.791620433330536,100.0,-79.4673233032227,0.020833333954215,0.0,6.0,488.248382568359,0.0696903541684151,5.0,0.0,1.0,0.400000005960464,61.9227561950684,0.0,0.0,0.719246327877045,0.0,0.276223540306091,5.45069169998169,0.0,0.0,0.948082387447357,0.0,49.937198638916,1.0,1.09116661548615,4.58496236801147,11.8675174713135,0.0,1.3230996131897,166.085037231445,196.995590209961,16.9727573394775,12.0,6.0,0.0,12.0,0.0,0.0,0.0,0.0,1.0,0.531864583492279,0.258775681257248,0.0,0.0,10.0833333333333,0.666666686534882,0.101337566971779,0.0833333333333333,0.0,3.80622837370242,0.0,8.89704895019531,2.25,101.078536987305,0.0,0.0,-119.89054107666,9.81963443756104,0.0,34.9701538085938,1.0,4.0,-18.5030994415283,115.568702697754,0.0,1.0,2.0,7.35529947280884,0.0,4.47721290588379,11.9985513687134,3.75500011444092,0.194471806287766,2.97611165046692,1.20514988899231,0.5,1.93597447872162,58.0,9.30096530914307,5.67623996734619,0.0,1.18255412578583,5.51974439620972,2.63894701004028,0.738050639629364,0.0,5.32084846496582,0.0,0.228746086359024,296.068695068359,3.87790775299072,0.0,0.0710627138614655,2.0,0.0,0.0,0.0,1.0,2.92609214782715,45.8914,2.07476544380188,17.0,6.88179349899292,0.0,0.0,5.0,0.778800189495087,0.0,0.417763590812683,1.0,0.596525847911835,157.050003051758,0.38346791267395,-0.707546949386597,0.508700013160706,-0.109198041260242,0.0,12.0,0.0,12.0,0.292752802371979,2.0,0.0,4.07835102081299,1.67999994754791,0.0,4.0,0.0,0.0,66.15,0.0239030104130507,10.0,184.0,0.403474122285843,10.0833330154419,-0.32770636677742,0.478565812110901,0.0,3.80622839927673,0.0412323027849197,2.25,0.280753642320633,0.0,22.7179641723633,0.0,0.0,68.366813659668,0.0,200.987995147705,0.0,81.0907516479492,1.0110000371933,0.0,0.0,0.0,6.98662185668945,0.438054651021957,245.552368164062,0.0,6.60403490066528,2.0,29.3344326019287,0.0,-291.252777099609,63.3199996948242,0.0,16.7338447570801,-44.9499969482422,2.41046333312988,26.5779724121094,1.18624353408813,2.0,3.39291405677795,0.0,0.202380463480949,30.8616981506348,0.24678273499012,4.89040517807007,1.0,20.519702911377,0.0,2.0,0.0,28.8221950531006,724.361877441406
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,1.0978,331.359985351562,,0.16666667163372,6.0,393.240386962891,0.0,0.0,277.594329833984,14.0,36.0,0.0,2.0,60.4979057312012,0.0,,0.0,0.121545106172562,2.0,0.462202519178391,0.0,0.0,-0.0249763056635857,0.0,-0.0598856881260872,0.0833333358168602,0.333333343267441,0.0,0.0249763056635857,0.563982427120209,0.16666667163372,0.0,-0.000886865018401295,0.0,0.0,0.0,8.32010812246153e-07,0.0,9.45810222625732,54.0,40.8234024047852,0.0277777779847383,,6.0,298.327087402344,0.0248451996594667,4.0,0.0,0.0,0.25,55.3141746520996,0.0,0.0,0.561124861240387,2.0,0.400645881891251,1.0,0.0,0.0,0.206806227564812,0.0,34.1668014526367,0.0,0.16243277490139,4.0,6.1785135269165,0.0,0.137870818376541,187.458541870117,167.390060424805,22.2126350402832,8.0,6.0,0.0,8.0,0.0,,0.0,,0.0,0.129099443554878,0.076839841902256,,0.0,6.125,0.333333343267441,0.0166666675359011,0.0,,2.52,0.0,13.246940612793,1.48760330578512,48.9898719787598,,,-43.7452354431152,6.95473098754883,0.0,15.9982585906982,0.0,2.0,-11.0590162277222,146.625411987305,0.0,0.0,2.0,4.20382833480835,,4.70625352859497,11.9963550567627,2.27456378936768,0.16825857758522,1.48871433734894,1.30256772041321,3.96540641784668,0.881731867790222,36.0,5.98312759399414,4.29827976226807,,0.464163094758987,3.80453038215637,2.21370220184326,0.259390205144882,0.0,3.23902487754822,0.0,0.0496903993189335,187.46826171875,2.54033637046814,,0.00555555569007993,4.0,0.0,,0.0,,1.50166130065918,29.7716,1.02437734603882,8.0,5.00473308563232,0.0,,6.0,0.333333343267441,0.0,0.0833333358168602,,0.438904255628586,140.020004272461,0.442321747541428,-0.391917139291763,0.277200013399124,-0.0990786254405975,0.0,8.0,0.0,8.0,0.126760989427567,0.0,0.0,2.79102993011475,1.89999997615814,0.0,3.0,,0.0,40.46,1.66244802812798e-07,8.0,60.0,0.561095714569092,6.125,-0.382762879133224,0.501027345657349,0.0,2.51999998092651,0.0664862468838692,1.48760330677032,0.438875168561935,0.0,16.164758682251,0.0,0.0,62.6287117004395,,104.063997268677,0.0,55.9239616394043,1.08299994468689,0.0,,0.0,7.42110061645508,0.584676504135132,146.635131835938,0.0,6.559241771698,0.0,9.54893779754639,,-130.937026977539,40.4599990844727,,8.66418361663818,-33.1015434265137,1.13807117938995,11.3283681869507,0.471404522657394,,1.04044008255005,0.0,0.153908848762512,10.1028366088867,0.244030743837357,1.13807117938995,,11.1832513809204,0.0,2.0,0.0,2.66418385505676,310.432037353516
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.0,1.2824,535.915954589844,1.0,0.232307806611061,6.0,692.737670898438,0.0,2.0,587.988159179688,18.0,52.0,0.0,2.0,319.478485107422,0.0,0.0,0.0,0.0961242616176605,0.0,0.524660468101501,0.0,0.0,0.00465727504342794,0.0,-0.0179443098604679,0.0680413842201233,0.5,0.0,-0.0474402830004692,0.545059025287628,0.175366476178169,0.0,-0.0189049802720547,0.0,0.0,0.0,0.0152308261021972,0.0,1.00019085407257,89.0,15.5067129135132,0.0240562614053488,0.0,6.0,323.858123779297,0.0385360643267632,5.0,0.200000002980232,0.0,0.400000005960464,41.0432891845703,0.0,0.577350258827209,0.877489745616913,0.0,0.317841172218323,1.65096366405487,0.0,0.0,0.43682649731636,0.0,11.3299999237061,0.0,0.44450169801712,4.45943164825439,10.8247423171997,0.0,0.444592177867889,177.962127685547,169.305267333984,16.789306640625,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,1.0,0.281375914812088,2.391352891922,0.0,0.0,9.09090909090909,0.666666686534882,0.0322748608887196,0.0909090909090909,0.0,3.6,0.0,7.04897975921631,2.21453287197232,55.3026733398438,0.0,0.0,-52.6125068664551,8.16389083862305,1.0,16.0168724060059,0.0,3.0,-8.25648212432861,41.7046432495117,0.0,1.0,2.0,5.65046167373657,0.0,3.67611265182495,11.9989995956421,2.90413928031921,0.23210421204567,2.07536292076111,1.40123343467712,1.65096366405487,1.25118947029114,52.0,8.43072128295898,5.85380077362061,0.0,0.718813240528107,5.10906076431274,2.43313646316528,0.427555739879608,0.0,4.80337953567505,0.0,0.120613142848015,298.712890625,3.37654876708984,0.0,0.0325636155903339,3.0,0.0,0.0,0.0,0.0,2.50549149513245,44.0888,1.89818668365479,14.0,6.8544397354126,0.0,0.0,6.0,0.653482377529144,0.0,0.307529658079147,2.0,0.477223992347717,214.050003051758,0.354972332715988,-0.454009711742401,-1.54639995098114,-0.0712477490305901,0.0,11.0,0.0,11.0,0.178614720702171,2.0,0.0,4.40607213973999,1.57000005245209,0.0,4.0,0.0,0.0,97.86,0.00222203810699284,11.0,148.0,0.522776007652283,9.09090900421143,-0.323234558105469,0.497345894575119,0.0,3.59999990463257,0.0493197441101074,2.21453285217285,0.122510261833668,0.0,20.1315517425537,0.0,0.0,60.581428527832,0.0,146.084997177124,0.0,57.6344833374023,1.48099994659424,0.0,0.0,0.0,5.71537399291992,0.496854513883591,162.455413818359,0.0,7.58844900131226,0.0,13.6289024353027,0.0,-154.552871704102,86.1800003051758,0.0,12.6054878234863,-24.2539844512939,1.85140001773834,17.4357643127441,0.993793487548828,0.0,2.5294976234436,0.0,0.359319895505905,16.6854667663574,0.152903541922569,3.35758996009827,2.0,17.8424644470215,0.0,4.0,0.0,13.2938442230225,481.759552001953
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,4.0,1.0959,526.741943359375,0.0,0.0,6.0,608.406494140625,0.0,4.0,478.929138183594,20.0,48.0,0.0,4.0,311.624237060547,0.0,0.0,0.0,0.143486276268959,4.0,0.646376430988312,0.0,0.0,-0.0931023955345154,0.0,-0.0065089357085526,0.102062076330185,0.0,0.0,0.0442484207451344,0.56830495595932,0.0721687823534012,0.0,-0.00935067422688007,0.0,0.0,0.0,0.42734757065773,0.0,2.45036888122559,120.0,74.8642120361328,0.0320750139653683,0.0,6.0,506.891387939453,0.0160375069826841,7.0,0.0,1.0,0.428571432828903,55.0797882080078,0.81649661064148,0.0,0.720036029815674,0.0,0.262751519680023,0.333333343267441,0.0,0.0,0.165842562913895,1.0,44.5610008239746,0.0,0.166254609823227,4.45943164825439,14.9590625762939,0.0,0.151855111122131,236.103149414062,301.198028564453,28.5124835968018,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,3.0,0.139235034584999,0.213166892528534,0.0,0.0,9.09090909090909,0.75,0.0,0.272727272727273,0.0,4.79289940828402,0.0,8.68760585784912,3.78698224852071,64.067024230957,0.0,2.0,-81.7306365966797,8.39475631713867,0.0,15.9949178695679,0.0,1.0,-10.5563077926636,111.241477966309,0.0,3.0,4.0,5.83396482467651,0.0,4.48026514053345,11.8500003814697,3.13429045677185,0.326233088970184,1.96463215351105,1.54714596271515,6.08364343643188,1.09902834892273,48.0,8.10444831848145,3.58146524429321,1.0,0.652855813503265,5.2876935005188,1.64602696895599,0.406144082546234,0.0,4.47523307800293,0.0,0.123376287519932,286.100616455078,2.87701010704041,0.0,0.0527128130197525,5.0,0.0,0.0,0.0,1.0,2.04485034942627,43.5559,1.65869188308716,10.0,8.94894695281982,0.0,0.0,6.0,0.739859580993652,0.0,0.421097666025162,0.0,0.405793756246567,290.040008544922,0.183935269713402,-0.517673194408417,0.461699992418289,-0.0668625459074974,1.0,11.0,0.0,11.0,0.221419751644135,5.0,0.0,6.87557220458984,1.78999996185303,0.0,6.0,0.0,0.0,68.14,0.0477539524435997,11.0,174.0,0.594206213951111,9.09090900421143,-0.335241287946701,0.758032023906708,0.0,4.79289960861206,0.0717580243945122,3.78698229789734,0.279963999986649,0.0,22.4231376647949,0.0,0.0,93.813720703125,0.0,142.096997261047,1.0,119.678657531738,1.60599994659424,0.0,0.0,0.0,11.3292102813721,0.500326633453369,161.238952636719,0.0,9.83886337280273,0.0,12.8544330596924,0.0,-205.693359375,68.1399993896484,0.0,12.1906356811523,-26.5673027038574,0.721687853336334,15.1316614151001,0.61237245798111,0.0,0.760310351848602,0.0,0.478514283895493,11.5781946182251,0.173533409833908,0.953232765197754,0.0,28.7444629669189,0.0,4.0,0.0,7.99683284759521,497.767272949219
+InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,6.0,0.4705,764.899475097656,0.0,0.219821989536285,10.0,1052.49780273438,0.0,5.0,900.181640625,21.0,66.0,0.0,1.0,655.017700195312,1.0,1.0,0.0,0.320334553718567,1.0,0.693839132785797,0.0,0.0,-0.253942877054214,0.117851130664349,0.173949792981148,0.219416096806526,0.0,1.0,-0.107535518705845,0.576687872409821,0.329943060874939,0.0,0.0567683950066566,0.0,0.0,0.0,0.313048273324966,0.0441941730678082,0.548107147216797,133.0,162.742324829102,0.0562950782477856,0.0,6.0,473.516876220703,0.0619459673762321,6.0,0.0,0.0,0.5,43.5124168395996,0.0,0.0,0.838079750537872,0.0,0.221707463264465,2.38110160827637,0.0,0.0,0.573776125907898,0.0,45.6244010925293,2.0,0.745739877223969,4.70043992996216,16.5243396759033,0.0,0.703365445137024,275.998474121094,335.744079589844,22.0338439941406,13.0,6.0,0.0,14.0,2.0,0.0,0.0,0.0,2.0,0.268401712179184,2.4121196269989,0.0,0.0,9.55102040816327,1.0,0.0488361045718193,0.142857142857143,0.0,4.02216066481994,0.0,2.57275056838989,1.77514792899408,44.0854797363281,0.0,2.0,-53.6286964416504,9.06374835968018,0.0,15.9949188232422,0.0,3.0,-8.36063289642334,63.0282020568848,0.0,2.0,2.0,6.98155975341797,0.0,3.40919971466064,11.9945430755615,3.72411274909973,0.252470344305038,2.55646896362305,1.31262469291687,0.25,1.77726233005524,66.0,9.25914859771729,2.62074136734009,0.0,1.17343592643738,6.3256983757019,2.47245335578918,0.627199828624725,0.0,5.33512830734253,0.0,0.302488088607788,326.226409912109,4.75503921508789,2.0,0.147017642855644,1.0,0.0,0.0,0.0,0.0,3.82666730880737,45.8817,2.72473883628845,18.0,8.43990230560303,0.0,0.0,1.0,1.70034193992615,0.0,1.08760070800781,1.0,0.29095646739006,328.070007324219,0.292948096990585,-0.353940039873123,-1.55309998989105,-0.0551787205040455,0.0,14.0,0.0,14.0,0.153810679912567,4.0,0.0,5.65440082550049,1.35000002384186,0.0,5.0,0.0,0.0,87.13,0.0370914563536644,11.0,229.0,0.709043502807617,9.55102062225342,-0.295512080192566,0.862530708312988,0.0,4.02216053009033,0.0566052198410034,1.77514791488647,0.161920249462128,0.0,23.2963447570801,0.0,0.447213590145111,107.43367767334,0.0,172.106997489929,3.20884418487549,130.689926147461,-1.27699995040894,2.00685381889343,0.0,1.04004192352295,8.57677555084229,0.393644362688065,113.256149291992,0.0,14.3236560821533,0.0,15.9343976974487,0.0,-137.772796630859,84.2300033569336,1.0,16.5753059387207,-21.478572845459,1.95502305030823,22.3229007720947,0.674534440040588,0.0,3.19790649414062,0.0,0.342292457818985,21.5998039245605,0.12629446387291,4.05203819274902,0.0,29.3407325744629,0.0,6.0,0.0,18.3226222991943,655.051574707031
+InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,6.0,1.4918,1727.84191894531,1.0,0.611664891242981,16.0,2452.73608398438,0.0,4.0,2449.11645507812,37.0,132.0,0.0,0.0,2064.31567382812,1.0,0.0,1.0,0.746505558490753,1.0,0.809504389762878,0.0,0.0,-0.285902768373489,0.117851130664349,-0.0137495622038841,0.264777004718781,1.39667236804962,0.0,-0.358891546726227,0.481871217489243,0.550861835479736,0.795638740062714,0.40580952167511,0.0,0.0,0.0,1.76308703422546,0.0340206921100616,0.354758888483047,574.0,60.1712989807129,0.0763120427727699,0.0,11.0,1349.70812988281,0.127887472510338,14.0,0.0,2.0,0.5,74.8777770996094,0.0,0.0,0.743850886821747,0.0,0.155796647071838,7.68827152252197,0.0,0.0,1.37897574901581,0.0,44.3172988891602,4.0,1.73463225364685,5.64385604858398,57.5893592834473,0.0,2.08953762054443,341.318237304688,740.089599609375,27.3908081054688,25.0,11.0,3.0,27.0,3.0,0.0,0.0,0.0,4.0,0.726524353027344,0.0645668134093285,0.0,0.0,19.7530864197531,1.0,0.115050777792931,0.148148148148148,0.0,8.34714003944773,0.0,0.440504640340805,4.46597462514418,175.004180908203,0.0,0.0,-379.46630859375,,1.0,,1.0,5.0,-29.5589866638184,159.443908691406,1.0,4.0,1.0,13.0786542892456,0.0,,,7.28076982498169,0.278104096651077,5.50932645797729,1.38479268550873,5.98351621627808,3.80561757087708,132.0,18.1374645233154,15.4732446670532,0.0,2.55776834487915,11.8630809783936,2.93019366264343,1.70460772514343,0.111111111938953,11.2472867965698,0.0,0.92842161655426,463.021270751953,9.15330028533936,1.0,0.524735271930695,4.0,0.0,1.0,0.0,1.0,7.35732412338257,88.459,5.84061431884766,40.0,15.8631162643433,0.0,0.0,9.0,3.96495199203491,0.0,2.62149906158447,4.0,0.451666921377182,921.090026855469,0.184717401862144,-0.979361653327942,-0.254099994897842,-0.0762885585427284,0.0,27.0,0.0,27.0,,2.0,0.0,11.1698350906372,2.23000001907349,0.0,13.0,0.0,2.0,133.98,0.111143797636032,20.0,1651.0,0.548333048820496,19.7530860900879,,1.18896543979645,0.0,8.34714031219482,0.0440037623047829,4.46597480773926,0.256149113178253,0.0,44.2735176086426,0.0,1.38000857830048,212.458709716797,0.0,330.190992355347,0.0,460.679992675781,2.17000007629395,0.534522473812103,0.0,1.97465336322784,17.0498237609863,0.478266686201096,281.146942138672,0.0,21.5064830780029,0.0,30.7267780303955,0.0,-609.618530273438,,0.0,30.7645034790039,-47.4869728088379,4.72995758056641,45.4483299255371,2.07798218727112,0.0,6.78565692901611,0.0,0.42465478181839,47.0299873352051,0.126748040318489,9.65364742279053,0.0,131.157928466797,0.0,5.0,1.0,43.2504653930664,1458.4208984375
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,2.0,1.2465,168.299468994141,0.0,0.0,0.0,157.388046264648,0.0,0.0,99.636474609375,15.0,20.0,0.0,1.0,19.2929401397705,2.0,1.0,0.0,0.0238622296601534,1.0,0.743645429611206,0.0,0.0,0.00603731954470277,0.0,-0.0113967172801495,0.0,0.0,1.0,-0.00616778479889035,0.534489631652832,0.0,0.0,-0.000403932470362633,0.0,0.0,0.0,0.567797183990479,0.0,13.5438785552979,29.0,138.728622436523,0.0,0.0,0.0,164.798065185547,0.0,4.0,0.0,1.0,0.5,25.5087947845459,0.0,0.0,0.818210124969482,0.0,0.520833790302277,0.0,0.0,0.0,0.228824555873871,0.0,24.7532005310059,0.0,0.0707106813788414,3.58496260643005,6.28112411499023,2.0,0.0,230.267150878906,117.920791625977,12.5076036453247,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,0.15811388194561,0.0158508103340864,0.0,0.0,6.0,1.0,0.0,0.2,0.0,3.2,0.0,15.8710479736328,3.0,29.4576206207275,0.0,0.0,-15.0853729248047,6.81850528717041,0.0,16.0009727478027,0.0,0.0,-4.18385744094849,58.5010185241699,0.0,1.0,1.0,4.10153388977051,0.0,3.80328798294067,11.9989995956421,1.98426699638367,0.206511855125427,1.18882751464844,1.51107048988342,0.0,0.682377934455872,20.0,4.99156379699707,1.0,0.0,0.0707106813788414,2.80806040763855,1.31818008422852,0.0,0.0,1.92166829109192,0.0,0.0,263.304656982422,1.39384686946869,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.288675129413605,25.1865,0.0,4.0,4.81955718994141,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.284452795982361,166.020004272461,0.273506462574005,-0.145669505000114,-0.125900000333786,-0.0404007509350777,0.0,5.0,0.0,5.0,0.0421749949455261,6.0,0.0,2.93358016014099,1.67999994754791,0.0,3.0,0.0,4.0,32.59,0.117811068892479,3.0,31.0,0.715547204017639,6.0,-0.331851780414581,0.366434782743454,0.0,3.20000004768372,0.0388669446110725,3.0,0.181789889931679,0.333333343267441,14.9431371688843,0.0,1.41421353816986,74.1012802124023,0.0,78.0499982833862,0.0,37.947582244873,0.680999994277954,0.0,0.0,1.41421353816986,4.02501821517944,0.546538829803467,91.5385360717773,0.0,9.83886337280273,0.0,7.13445711135864,0.0,-46.8772735595703,32.5900001525879,0.0,5.719651222229,-13.0011920928955,0.577350258827209,5.66446256637573,0.288675129413605,0.0,0.288675129413605,0.0,0.430042058229446,4.8303689956665,0.483215779066086,0.0,0.0,13.2963457107544,0.0,2.0,0.0,1.33209192752838,184.655426025391
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,3.0,1.9687,638.148132324219,0.0,0.20412415266037,6.0,799.304443359375,0.0,2.0,747.610229492188,23.0,54.0,0.0,2.0,533.525817871094,1.0,0.0,0.0,0.244370818138123,2.0,0.825389325618744,0.0,0.0,-0.117517873644829,0.0,-0.00101930182427168,0.0833333358168602,0.0,1.0,-0.0862112641334534,0.478808224201202,0.107038088142872,0.25,0.127139896154404,0.0,0.0,0.0,0.430953949689865,0.0,4.18387365341187,112.0,126.452033996582,0.0277777779847383,0.0,6.0,488.245910644531,0.0252291187644005,6.0,0.0,1.0,0.5,44.1083374023438,0.0,0.0,0.786730349063873,0.0,0.285560727119446,2.38110160827637,0.0,0.0,0.380551904439926,0.0,49.1493988037109,1.0,0.477492660284042,4.58496236801147,20.8017616271973,2.0,0.459032356739044,265.321563720703,320.497314453125,20.0537700653076,12.0,6.0,0.0,12.0,0.0,0.0,0.0,0.0,3.0,0.186996042728424,0.770883977413177,0.0,0.0,10.0833333333333,1.0,0.0331477746367455,0.25,1.0,4.88888888888889,0.0,2.48039579391479,2.77777777777778,56.1298332214355,0.0,0.0,-67.8024826049805,9.01569557189941,0.0,15.9982604980469,1.0,2.0,-9.72264289855957,86.2016830444336,0.0,3.0,2.0,6.87196969985962,0.0,5.01782417297363,11.9962692260742,3.75086307525635,0.190578207373619,2.27777886390686,1.27743923664093,4.50879764556885,1.4420211315155,54.0,8.97469139099121,6.5518536567688,1.0,0.943641483783722,5.75321865081787,3.25992608070374,0.557740330696106,0.0,4.74108362197876,0.0,0.215496212244034,317.989410400391,3.48364186286926,0.0,0.0779455080628395,4.0,0.0,0.0,0.0,1.0,2.84321355819702,47.0685,2.00118160247803,15.0,8.94623470306396,0.0,0.0,5.0,1.02576541900635,0.0,0.440898448228836,0.0,0.343573957681656,397.029998779297,0.364390850067139,-0.415022909641266,0.878000020980835,-0.0595128610730171,1.0,12.0,0.0,12.0,0.189774960279465,3.0,0.0,5.25535488128662,2.11999988555908,0.0,5.0,0.0,2.0,53.31,0.0481715463101864,10.0,197.0,0.656426072120667,10.0833330154419,-0.367290049791336,0.792935132980347,0.0,4.88888883590698,0.0496145747601986,2.77777767181396,0.213269621133804,0.0,25.8787231445312,0.0,1.39104044437408,107.240623474121,0.0,154.103996276855,0.0,129.542175292969,1.62899994850159,0.0,0.0,0.766309440135956,8.1055555343628,0.426374554634094,138.869537353516,0.0,13.941276550293,0.0,13.9089260101318,0.0,-167.748580932617,53.310001373291,0.0,13.1624612808228,-24.0545692443848,1.43877148628235,17.0480194091797,0.636082768440247,0.0,2.21943998336792,0.0,0.372256517410278,16.9928302764893,0.18167807161808,2.64912605285645,0.0,37.1311302185059,0.0,3.0,0.0,15.6565818786621,582.609008789062
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,2.0,0.5734,591.317565917969,0.0,0.117851130664349,0.0,735.8369140625,0.0,3.0,624.479797363281,24.0,50.0,0.0,1.0,377.978912353516,2.0,0.0,0.0,0.376165568828583,1.0,0.977522909641266,0.0,0.0,-0.267198204994202,0.0,0.122123941779137,0.0833333358168602,0.0,3.0,-0.126084014773369,0.482321113348007,0.131445854902267,0.5,0.18632735311985,0.0,0.0,0.0,0.694842278957367,0.0,1.05664420127869,101.0,232.422760009766,0.0456435456871986,0.0,0.0,369.858245849609,0.0684653222560883,6.0,0.0,2.0,0.5,30.7901554107666,0.0,0.0,0.841541588306427,0.0,0.320646792650223,1.0,0.0,0.0,0.566248655319214,1.0,42.0176010131836,1.0,0.67358535528183,4.45943164825439,16.3873481750488,2.0,0.678319931030273,304.248382568359,299.219757080078,14.5325727462769,11.0,0.0,1.0,11.0,1.0,0.0,0.0,0.0,2.0,0.3673355281353,0.0179828107357025,0.0,0.0,9.09090909090909,1.0,0.0170103460550308,0.181818181818182,1.0,4.13265306122449,0.0,4.32840538024902,2.5,27.0117530822754,0.0,0.0,-26.565299987793,8.79600811004639,0.0,15.9959192276001,1.0,0.0,-6.11405420303345,59.5921020507812,0.0,2.0,0.0,6.96238088607788,0.0,4.54083251953125,11.9944725036621,3.69664263725281,0.298163771629333,2.74740242958069,1.30541980266571,3.53277564048767,1.78940272331238,50.0,8.26758480072021,3.94154000282288,0.0,1.17254662513733,5.23638200759888,1.67283725738525,0.717824399471283,0.0,4.41738939285278,0.0,0.312392085790634,316.481903076172,3.42564511299133,0.0,0.0929336994886398,0.0,0.0,0.0,0.0,0.0,2.33118844032288,40.9559,1.68361985683441,13.0,8.79802227020264,0.0,0.0,1.0,0.810840666294098,1.0,0.376645386219025,1.0,0.190988004207611,466.029998779297,0.19013786315918,-0.187831342220306,0.134100005030632,-0.0432297401130199,0.0,11.0,0.0,11.0,0.289889454841614,4.0,0.0,6.43034267425537,2.00999999046326,0.0,5.0,0.0,0.0,30.74,0.0789771005511284,5.0,156.0,0.809011995792389,9.09090900421143,-0.329131782054901,0.795640587806702,0.0,4.13265323638916,0.0386428534984589,2.5,0.158458441495895,0.16666667163372,25.4523086547852,0.0,2.27918553352356,114.419914245605,0.0,142.09299659729,0.0,112.528778076172,0.172000005841255,0.0,0.0,1.3731781244278,5.46532297134399,0.462361425161362,71.8256301879883,0.0,19.0656909942627,0.0,12.9089260101318,0.0,-70.6384887695312,,1.0,12.4948320388794,-16.2575817108154,1.43842041492462,15.7710237503052,0.6910440325737,0.0,1.82261753082275,0.0,0.360737264156342,14.9928302764893,0.294728338718414,2.19912981987,0.0,32.6597328186035,0.0,2.0,0.0,10.7711162567139,542.871154785156
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,3.0,1.8992,738.35546875,0.0,0.16666667163372,6.0,908.342224121094,0.0,2.0,791.508361816406,21.0,50.0,0.0,2.0,507.843444824219,1.0,0.0,0.0,0.118569627404213,2.0,0.757948756217957,0.0,0.0,-0.0509822368621826,0.0,-0.00488124089315534,0.0833333358168602,0.0,1.0,0.0150541979819536,0.595518231391907,0.107038088142872,0.0,-0.0526616796851158,0.0,0.0,0.0,0.779048562049866,0.0,5.40033292770386,101.0,128.15348815918,0.0215165745466948,0.0,6.0,308.762908935547,0.0259728021919727,6.0,0.0,1.0,0.5,37.4743003845215,0.200000002980232,0.0,0.864341735839844,0.0,0.359598189592361,1.65096366405487,0.0,0.0,0.626533687114716,0.0,50.5564002990723,2.0,0.567628145217896,4.45943164825439,18.125560760498,1.0,0.567660868167877,253.503036499023,206.603668212891,15.7253284454346,11.0,6.0,0.0,11.0,1.0,0.0,0.0,1.0,2.0,0.342325538396835,0.00695555983111262,0.0,0.0,9.09090909090909,1.0,0.0559016987681389,0.181818181818182,0.0,4.13265306122449,0.0,11.6501455307007,2.5,47.4889984130859,0.0,0.0,-38.7032890319824,9.96507358551025,0.0,31.972677230835,1.0,2.0,-8.23965358734131,51.3944931030273,0.0,2.0,1.0,7.22801208496094,0.0,5.57255744934082,11.9984741210938,3.91264510154724,0.252638399600983,2.68522787094116,1.35285305976868,2.62074136734009,1.71044015884399,50.0,8.26758480072021,6.4474196434021,1.0,0.957914292812347,5.23638200759888,2.07154059410095,0.611454904079437,0.0,4.44497632980347,0.0,0.288109511137009,327.458099365234,3.34352946281433,1.0,0.107496738433838,3.0,0.0,0.0,0.0,0.0,2.30885934829712,49.4297,1.78176558017731,13.0,8.64298152923584,0.0,0.0,3.0,0.893471002578735,1.0,0.454638779163361,0.0,0.330866277217865,331.029998779297,0.239678934216499,-0.269654333591461,0.0834000036120415,-0.0574074797332287,0.0,11.0,0.0,11.0,0.138115152716637,2.0,0.0,5.79239225387573,2.00999999046326,0.0,5.0,0.0,2.0,75.54,0.0901365578174591,8.0,156.0,0.669133722782135,9.09090900421143,-0.293129980564117,0.545340538024902,0.0,4.13265323638916,0.0415077768266201,2.5,0.135658293962479,0.0,25.8479309082031,0.0,1.43721640110016,96.0402755737305,0.0,156.168998718262,0.0,78.272331237793,0.745999991893768,0.0,0.0,0.877205312252045,5.95758104324341,0.386144191026688,125.349548339844,0.0,14.5320701599121,0.0,17.847728729248,0.0,-102.159233093262,75.5400009155273,0.0,13.1683406829834,-21.7489719390869,1.4851268529892,18.4479904174805,0.70412415266037,0.0,1.61731803417206,0.0,0.371190696954727,17.0043106079102,0.230515018105507,1.99326038360596,0.0,36.1164817810059,0.0,3.0,0.0,12.8381261825562,683.455139160156
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,2.0,3.8281,907.79736328125,0.0,0.0,12.0,1140.24304199219,0.0,1.0,998.515747070312,25.0,72.0,0.0,1.0,713.195434570312,0.0,1.0,0.0,0.073395237326622,1.0,0.916371881961823,0.0,0.0,-0.00834529846906662,0.0,-0.0181333404034376,0.185395404696465,0.0,0.0,-0.00537424627691507,0.560235202312469,0.19001992046833,0.0,-0.0232508424669504,0.0,0.0,0.0,0.620041191577911,0.0,2.15033602714539,240.0,4.37821006774902,0.0598527938127518,0.0,12.0,399.338653564453,0.0423489958047867,10.0,0.0,0.0,0.5,32.6578407287598,0.0,0.0,0.981256067752838,0.0,0.30444672703743,0.965489387512207,0.0,0.0,0.392278760671616,0.0,64.6376037597656,0.0,0.454688489437103,4.90689039230347,23.846549987793,0.0,0.462386935949326,237.099197387695,201.530029296875,15.9061393737793,15.0,12.0,0.0,16.0,0.0,0.0,0.0,0.0,3.0,0.241202265024185,1.04591524600983,0.0,0.0,11.484375,1.0,0.0,0.1875,0.0,5.915,0.0,2.68104219436646,3.5,109.337020874023,0.0,1.0,-92.9344940185547,9.02811431884766,0.0,15.9949188232422,0.0,3.0,-7.87028837203979,8.80627727508545,0.0,3.0,1.0,8.05161476135254,0.0,3.40496802330017,11.8500003814697,4.63823175430298,0.333442002534866,3.12918663024902,1.49075615406036,11.3306121826172,2.03517818450928,72.0,10.5102252960205,10.1704950332642,0.0,1.29377436637878,7.38134145736694,1.9230283498764,0.855744063854218,0.0,6.0347375869751,0.0,0.347172290086746,461.013916015625,4.93508815765381,0.0,0.18889881670475,9.0,0.0,0.0,0.0,0.0,3.76968121528625,61.6217,3.02161502838135,18.0,11.4512786865234,0.0,0.0,12.0,1.68752896785736,0.0,1.10703253746033,1.0,0.495340555906296,466.029998779297,0.167931318283081,-0.4210304915905,1.02269995212555,-0.0356555618345737,0.0,16.0,0.0,16.0,0.107915632426739,2.0,0.0,8.9082088470459,2.45000004768372,0.0,9.0,0.0,0.0,41.46,0.0541460253298283,15.0,408.0,0.504659473896027,11.484375,-0.258832335472107,0.428951412439346,0.0,5.91499996185303,0.0338557995855808,3.5,0.0187439303845167,0.0,30.7899303436279,0.0,0.0,111.393997192383,0.0,188.144995689392,0.200000002980232,94.6828842163086,1.54799997806549,0.0,0.0,0.0,7.47302532196045,0.55060476064682,232.720993041992,0.0,12.55006980896,0.0,16.4944458007812,0.0,-197.808639526367,41.4599990844727,0.0,17.0520210266113,-16.7517032623291,1.30585181713104,21.3292026519775,0.61237245798111,0.0,1.79898548126221,0.0,0.379916250705719,19.6612949371338,0.157541796565056,2.14255714416504,0.0,45.9195938110352,0.0,3.0,0.0,14.1627397537231,813.424011230469
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,2.0,1.5044,538.678894042969,0.0,0.16666667163372,6.0,672.976928710938,0.0,2.0,512.916015625,16.0,42.0,0.0,2.0,180.876937866211,0.0,0.0,0.0,0.0605827607214451,0.0,0.60877937078476,0.0,0.0,-0.0120040671899915,0.0,-0.0129032032564282,0.0680413842201233,0.0,0.0,-0.00937795545905828,0.518357038497925,0.20412415266037,0.0,-0.00886305514723063,0.0,0.0,0.0,0.0151864644140005,0.0,3.33466005325317,67.0,43.3980598449707,0.0240562614053488,0.0,6.0,281.609100341797,0.0550550147891045,5.0,0.333333343267441,0.0,0.400000005960464,40.7152328491211,0.0,0.0,0.878837525844574,0.0,0.364190459251404,1.65096366405487,0.0,0.0,0.48582935333252,0.0,42.771598815918,0.0,0.461769163608551,4.16992521286011,8.2691822052002,0.0,0.50458174943924,191.978042602539,158.747589111328,17.902702331543,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.355648905038834,0.386013686656952,0.0,0.0,7.11111111111111,0.666666686534882,0.0277777779847383,0.0,0.0,2.72222222222222,0.0,7.45477485656738,1.70414201183432,50.6001091003418,0.0,0.0,-41.8414764404297,8.60813617706299,0.0,34.9688529968262,0.0,3.0,-7.76899147033691,41.2628555297852,0.0,0.0,2.0,5.5206446647644,0.0,5.80192375183105,11.9935512542725,2.88233089447021,0.181634157896042,2.20967483520508,1.48197734355927,1.65096366405487,1.28393113613129,42.0,6.85337114334106,5.85380077362061,0.0,0.726155757904053,4.19837713241577,2.44891047477722,0.444296807050705,0.0,3.87279200553894,0.0,0.13738726079464,299.295166015625,2.86036610603333,0.0,0.00801875349134207,3.0,0.0,0.0,0.0,0.0,1.81676292419434,40.2768,1.33160018920898,10.0,5.80487155914307,0.0,0.0,6.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.436283886432648,184.029998779297,0.42187163233757,-0.360765278339386,-0.621299982070923,-0.0669857412576675,0.0,9.0,0.0,9.0,0.0744823962450027,0.0,0.0,3.34077429771423,1.78999996185303,0.0,4.0,0.0,0.0,52.04,0.00261615868657827,8.0,84.0,0.563716113567352,7.11111116409302,-0.334154278039932,0.466139584779739,0.0,2.72222232818604,0.0525687262415886,1.70414197444916,0.121162481606007,0.0,19.607551574707,0.0,0.0,65.3796691894531,0.0,135.532997131348,0.0,54.0627632141113,0.409000009298325,0.0,0.0,0.0,6.0969090461731,0.576739251613617,148.579986572266,0.0,6.75244903564453,1.0,17.4327297210693,0.0,-122.861518859863,52.0400009155273,0.0,11.2841081619263,-22.8125324249268,1.47827804088593,16.5682163238525,0.760079681873322,1.0,1.55802857875824,0.0,0.386880993843079,14.9282035827637,0.150138646364212,2.07593297958374,2.0,14.1982984542847,0.0,2.0,0.0,8.72638034820557,496.256896972656
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,2.4902,321.606689453125,1.0,0.16666667163372,0.0,337.726470947266,0.0,0.0,301.876861572266,20.0,34.0,0.0,0.0,191.92448425293,2.0,0.0,0.0,0.0521444082260132,0.0,0.785702764987946,0.0,0.0,-0.00174343504477292,0.0,-0.00744068343192339,0.0,0.5,2.0,-0.0075646466575563,0.575621008872986,0.0,0.0,-0.00805394724011421,0.0,0.0,0.0,0.630503296852112,0.0,0.668387711048126,63.0,161.738357543945,0.0,0.0,0.0,179.937210083008,0.0,5.0,0.0,1.0,0.400000005960464,20.2735958099365,0.0,0.0,1.0,0.0,0.265893131494522,0.0,0.0,0.0,0.27824130654335,0.0,30.1527004241943,0.0,0.297906488180161,4.16992521286011,11.5742015838623,2.0,0.158441662788391,269.149871826172,128.611373901367,8.24563312530518,9.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0,3.0,0.12855489552021,0.249000996351242,0.0,0.0,9.0,0.666666686534882,0.0152145158499479,0.375,0.0,4.83950617283951,0.0,10.8284378051758,3.55555555555556,40.4470252990723,0.0,0.0,-19.3273277282715,7.84538078308105,1.0,16.0168704986572,0.0,0.0,-4.52926635742188,0.0,0.0,3.0,0.0,5.75527381896973,0.0,3.63411474227905,11.9989995956421,3.05344557762146,0.283186286687851,1.71437311172485,1.45221078395844,1.65096366405487,1.0364955663681,34.0,7.27602100372314,2.38110160827637,0.0,0.583597242832184,4.21874380111694,1.45141518115997,0.218873172998428,0.0,3.20102000236511,0.0,0.0,376.561370849609,2.12665247917175,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.37965285778046,37.827,0.537457466125488,9.0,7.20175361633301,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.285243034362793,289.029998779297,0.201536357402802,-0.136301383376122,-0.499000012874603,-0.0319415740668774,0.0,8.0,0.0,8.0,0.190624639391899,9.0,0.0,5.11983489990234,1.78999996185303,0.0,4.0,0.0,6.0,45.82,0.0875485837459564,5.0,96.0,0.714756965637207,9.0,-0.265907466411591,0.341541588306427,0.0,4.83950614929199,0.0218971818685532,3.55555558204651,0.0,0.200000002980232,20.5987224578857,0.0,2.80396580696106,101.351440429688,0.0,118.070997238159,0.0,48.4300765991211,2.0699999332428,0.0,0.0,0.81649661064148,3.10498690605164,0.399003863334656,107.411514282227,0.0,13.2812767028809,0.0,10.9089260101318,0.0,-51.3258361816406,34.1399993896484,0.0,9.27311706542969,-12.0279626846313,1.08925569057465,10.7710237503052,0.5,0.0,1.20710682868958,0.0,0.477585881948471,10.660737991333,0.208365708589554,0.804737865924835,0.0,23.4612293243408,0.0,2.0,0.0,8.494553565979,325.473388671875
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,2.0,-0.6225,114.96305847168,0.0,0.0,0.0,65.0820922851562,0.0,2.0,32.9785003662109,11.0,22.0,0.288675129413605,1.0,0.0,0.0,0.0,0.0,0.277053087949753,1.0,0.607325255870819,0.20412415266037,0.0,-0.100388512015343,0.0,-0.0761098116636276,0.0,0.0,2.0,0.0379717871546745,0.569364666938782,0.0,0.333333343267441,0.0,0.16666667163372,0.0,0.117851130664349,0.431201785802841,0.0,12.2290506362915,25.0,167.848022460938,0.0,0.0,0.0,274.660095214844,0.0,3.0,0.0,0.0,0.333333343267441,60.4276504516602,0.0,0.0,0.609617710113525,0.0,0.515052974224091,0.0,0.0,0.0,0.0527046285569668,0.0,17.0060005187988,0.0,0.0,3.32192802429199,2.75469613075256,2.0,0.0,263.9072265625,201.365386962891,23.6864261627197,5.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,1.0,0.117851130664349,0.411650568246841,0.0,0.0,3.2,0.5,0.0,0.2,1.0,1.0,0.0,26.8426666259766,0.326530612244898,34.5780906677246,0.0,0.0,-26.3836307525635,5.44575548171997,0.0,15.9977836608887,0.0,0.0,-13.2256078720093,140.524520874023,0.0,1.0,1.0,2.84702563285828,0.0,3.65949654579163,11.9970207214355,1.65710175037384,0.279183804988861,1.13791596889496,1.30752611160278,0.5,0.439337313175201,22.0,3.69867062568665,2.0,0.0,0.105409257113934,2.4318516254425,0.590206503868103,0.0,0.0,1.85162401199341,0.0,0.0,219.441909790039,0.98559856414795,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.40824830532074,16.8258,0.0,2.0,3.46920323371887,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.266856014728546,101.019996643066,0.170127391815186,-0.203615352511406,-0.641600012779236,-0.102068468928337,1.0,5.0,0.0,5.0,0.10469364374876,2.0,0.0,2.44779491424561,1.57000005245209,0.0,2.0,0.0,0.0,32.76,0.124294184148312,0.0,17.0,0.733143985271454,3.20000004768372,-0.393309623003006,0.55940043926239,0.0,1.0,0.0658017620444298,0.639999985694885,0.390382289886475,0.0,10.8847579956055,0.0,0.0,94.9977493286133,0.0,68.0309982299805,0.0,72.4847793579102,-0.861999988555908,0.0,0.0,0.0,8.52631855010986,0.310963600873947,96.059211730957,0.0,8.47524166107178,0.0,6.54893827438354,0.0,-73.2946929931641,32.7599983215332,0.0,5.99627590179443,-36.7412261962891,0.20412415266037,3.66418385505676,0.20412415266037,0.0,0.0,0.0,0.427197813987732,3.10656094551086,0.275024473667145,0.0,0.0,6.84685850143433,0.0,2.0,1.0,0.0,108.833946228027
+InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,5.0,4.19550000000001,2457.00122070312,0.0,0.419363737106323,0.0,3468.18408203125,0.0,5.0,3710.44653320312,65.0,150.0,0.0,1.0,3424.6171875,4.0,0.0,0.0,0.620561122894287,1.0,0.742508113384247,0.0,0.0,-0.307272553443909,0.0,0.0921952575445175,0.179152488708496,0.382096260786057,6.0,-0.183417841792107,0.425518333911896,0.516591250896454,1.25992107391357,0.0991506651043892,0.0,0.0,0.0,1.80132865905762,0.0,0.0,609.0,401.158569335938,0.105379417538643,0.0,0.0,1555.07690429688,0.245634317398071,13.0,0.0,3.0,0.461538463830948,49.6634140014648,0.0,0.0,0.869093716144562,0.0,0.173713371157646,14.3701467514038,0.0,0.0,2.73944330215454,0.0,105.645500183105,2.0,3.91983461380005,5.85798120498657,75.40087890625,4.0,5.15105819702148,545.275756835938,1229.98901367188,21.7787570953369,29.0,0.0,3.0,31.0,1.0,0.0,0.0,0.0,7.0,1.41102302074432,0.00984064023941755,0.0,0.0,23.6586888657648,0.857142865657806,0.211724609136581,0.225806451612903,2.0,10.5433884297521,0.0,5.00157833099365,6.03571428571429,99.3533935546875,0.0,0.0,-224.113357543945,12.2281122207642,0.0,15.9997577667236,1.0,0.0,-19.2234859466553,90.245864868164,5.0,7.0,1.0,18.1737003326416,0.0,4.24397087097168,11.996636390686,11.2594976425171,0.116605758666992,9.3550271987915,1.36268353462219,7.78499889373779,6.93497276306152,150.0,21.1290283203125,26.1195201873779,0.0,5.06989574432373,13.7780961990356,6.37456750869751,3.79962778091431,0.0,12.8519191741943,0.0,2.59690475463867,599.147094726562,10.1912679672241,0.0,1.77381491661072,0.0,0.0,0.0,7.0,1.0,8.52895259857178,110.8378,6.49790143966675,47.0,15.9937772750854,0.0,0.0,3.0,4.94518232345581,9.0,3.43841361999512,2.0,0.209049433469772,3677.05004882812,0.398565471172333,-0.471556812524796,-0.099200002849102,-0.0404481291770935,1.0,31.0,0.0,31.0,0.281334728002548,7.0,0.0,7.81788110733032,3.54999995231628,0.142857149243355,12.0,0.0,4.0,72.83,0.11262684315443,4.0,2246.0,0.79095059633255,23.6586894989014,-0.391941726207733,1.78416240215302,0.0,10.5433883666992,0.031591210514307,6.0357141494751,0.130906268954277,0.905443370342255,70.2545471191406,0.0,6.32910251617432,375.909271240234,0.0,368.258990287781,0.0,847.94580078125,4.57399988174438,0.0,0.0,8.75294589996338,15.0141220092773,0.426596373319626,144.117202758789,0.0,45.1034507751465,0.0,32.8723449707031,0.0,-325.087951660156,72.8300018310547,0.0,33.3246421813965,-27.8846569061279,4.76005983352661,48.8698577880859,2.3577835559845,0.0,7.66808891296387,0.0,0.510568797588348,51.6492881774902,0.117290712893009,10.5091991424561,0.0,181.164978027344,0.0,5.0,8.0,50.8661346435547,2088.47900390625
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,2.0,1.4074,493.655242919922,0.0,0.666666686534882,6.0,686.674499511719,0.0,2.0,664.532165527344,16.0,60.0,0.0,2.0,321.656311035156,0.0,0.0,0.0,0.349991887807846,0.0,0.571464598178864,0.0,0.0,-0.00840282440185547,0.0,-0.160521671175957,0.0370370373129845,0.0,0.0,-0.0930194854736328,0.553701817989349,0.222222223877907,0.0,0.00797213707119226,0.0,0.0,0.0,0.011954172514379,0.0,3.94347906112671,102.0,-42.7605438232422,0.015625,0.0,6.0,499.944610595703,0.0416649766266346,5.0,0.25,0.0,0.200000002980232,66.1069564819336,0.0,0.0,0.554883122444153,0.0,0.212510630488396,9.1254653930664,0.0,0.0,0.622966289520264,0.0,38.5666007995605,0.0,0.608342826366425,4.58496236801147,9.4551658630371,0.0,0.623713552951813,157.176300048828,220.040740966797,22.0543937683105,12.0,6.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.333319813013077,1.82466065883636,0.0,0.0,10.0833333333333,0.25,0.0724116191267967,0.0,0.0,3.39506172839506,0.0,4.18724060058594,1.5625,71.4000778198242,0.0,0.0,-99.9573440551758,7.48176908493042,0.0,19.0020370483398,0.0,6.0,-15.7317485809326,158.957092285156,0.0,0.0,2.0,5.66655826568604,0.0,4.06046724319458,11.9975233078003,2.83327913284302,0.210949867963791,2.08327913284302,1.39711236953735,0.0,1.33128607273102,60.0,9.46410179138184,0.0,0.0,0.670612394809723,5.46410179138184,2.41929292678833,0.332821518182755,0.0,5.154700756073,0.0,0.12077809125185,198.156051635742,4.97606754302979,0.0,0.0181029047816992,0.0,0.0,0.0,0.0,0.0,2.87293410301208,35.0988,1.65868926048279,21.0,6.30837059020996,0.0,0.0,6.0,0.829344630241394,0.0,0.222222223877907,0.0,0.559869766235352,124.059997558594,0.38350522518158,-0.783796012401581,-1.35080003738403,-0.123357430100441,0.0,12.0,0.0,12.0,0.211468711495399,0.0,0.0,3.87712335586548,1.46000003814697,0.0,4.0,0.0,0.0,52.04,0.00189496984239668,8.0,174.0,0.440130263566971,10.0833330154419,-0.298506677150726,0.616165339946747,0.0,3.3950617313385,0.0617574416100979,1.5625,0.445116877555847,0.0,17.6551723480225,0.0,0.0,56.1297225952148,4.0,176.071994781494,0.0,78.5794448852539,0.296000003814697,0.0,0.0,0.0,7.87591409683228,0.484612584114075,199.93684387207,0.0,7.86482810974121,4.0,18.7281532287598,0.0,-279.903839111328,52.0400009155273,0.0,14.6595106124878,-44.0525588989258,3.64273452758789,23.3190212249756,1.15470051765442,0.0,4.97606754302979,0.0,0.358797997236252,32.7017288208008,0.140734255313873,7.01965713500977,2.0,15.8756656646729,0.0,2.0,0.0,21.2149410247803,428.145843505859
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,2.8578,590.211669921875,,0.398974478244781,6.0,780.119567871094,0.0,0.0,712.9287109375,19.0,62.0,0.0,0.0,442.694610595703,1.0,,0.0,0.115718580782413,0.0,0.547506332397461,0.0,0.0,0.00488941185176373,0.0,-0.00726375402882695,0.0680413842201233,1.44224953651428,0.0,-0.00685753207653761,0.52132660150528,0.146608799695969,0.0,-0.0708917006850243,0.0,0.0,0.0,0.168770268559456,0.0,0.604231178760529,123.0,-86.181510925293,0.0240562614053488,,6.0,256.730163574219,0.0455728359520435,6.0,0.0,0.0,0.5,32.0950317382812,0.0,0.0,1.0,0.0,0.194819450378418,1.65096366405487,0.0,0.0,0.642356038093567,0.0,11.273699760437,0.0,0.643627762794495,4.70043992996216,12.7805261611938,1.0,0.635187149047852,154.267349243164,100.338119506836,7.61213064193726,13.0,6.0,0.0,13.0,0.0,,0.0,,2.0,0.357958495616913,0.301181435585022,,0.0,11.0769230769231,1.0,0.0604486875236034,0.153846153846154,,4.48148148148148,0.0,8.66079711914062,2.72108843537415,94.909065246582,,,-61.7304763793945,8.25090026855469,2.0,16.0169982910156,1.0,3.0,-9.66379737854004,0.0,0.0,2.0,0.0,6.75947093963623,,3.59882807731628,11.9989995956421,3.41554427146912,0.239328980445862,2.48500919342041,1.25049960613251,1.65096366405487,1.60023438930511,62.0,10.0080718994141,5.85380077362061,0.0,0.908044517040253,6.01974439620972,2.3988471031189,0.545857548713684,0.25,5.70230436325073,0.0,0.23871710896492,394.716217041016,4.09772968292236,,0.0595029816031456,3.0,0.0,,0.0,,2.92551803588867,48.823,2.08057975769043,18.0,7.38752269744873,0.0,,5.0,1.45856332778931,0.0,0.481853455305099,,0.609168946743011,205.059997558594,0.324716061353683,-0.396213889122009,0.548799991607666,-0.0620265901088715,0.0,13.0,0.0,13.0,0.175847336649895,2.0,0.0,4.81990528106689,1.57000005245209,0.0,5.0,,0.0,91.64,0.0228453148156404,12.0,240.0,0.390831053256989,11.0769233703613,-0.275286048650742,0.254203170537949,0.0,4.48148155212402,0.0192850716412067,2.72108840942383,0.0,0.0,21.7287578582764,0.0,1.14471423625946,60.8918228149414,,176.086996078491,0.0,39.6050796508789,2.68199992179871,0.0,,1.5,3.00463151931763,0.509990632534027,240.448867797852,0.0,9.0712423324585,0.0,16.8178520202637,,-156.392044067383,68.2799987792969,,15.5462341308594,-24.4829006195068,2.49942326545715,21.5420475006104,1.20511829853058,,3.04623436927795,0.0,0.219182327389717,21.4876613616943,0.202244848012924,3.673011302948,0.0,22.1194076538086,0.0,4.0,0.0,18.0132789611816,520.869018554688
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,1.7485,163.763259887695,0.0,0.0,0.0,144.089981079102,0.0,0.0,59.185001373291,13.0,16.0,0.0,0.0,0.0,1.0,0.0,0.0,0.00146101729478687,0.0,0.597601294517517,0.0,0.0,-0.000482969044242054,0.0,-0.000239547895034775,0.0,0.0,0.0,-7.99172357801581e-06,0.485876083374023,0.0,0.0,0.0,0.0,0.0,0.0,0.12094546854496,0.0,4.66200256347656,19.0,100.246879577637,0.0,0.0,0.0,129.343994140625,0.0,3.0,0.0,1.0,0.333333343267441,21.1072788238525,0.0,0.0,1.0,0.0,0.274197518825531,0.0,0.0,0.0,0.144337564706802,0.0,24.5764007568359,2.0,0.0,3.32192802429199,4.69115209579468,1.0,0.0,230.224151611328,82.6707229614258,10.8503665924072,5.0,0.0,1.0,4.0,0.0,0.0,2.0,0.0,1.0,0.20412415266037,3.46480989456177,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,6.08793878555298,4.0,46.818000793457,0.0,0.0,-16.8117809295654,7.23342752456665,0.0,12.1100559234619,1.0,0.0,-3.69455432891846,0.0,0.0,1.0,0.0,3.49156379699707,0.0,5.24886846542358,11.8900003433228,1.55047678947449,0.193730294704437,1.05047678947449,1.21733927726746,0.0,0.348461717367172,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,1.64002048969269,0.0,0.0,1.80209517478943,0.0,0.0,360.201446533203,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.011,0.0,2.0,4.31229257583618,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.360846072435379,124.0,0.380312919616699,-0.129575490951538,1.8614000082016,-0.0284754894673824,0.0,4.0,0.0,4.0,0.0612239465117455,5.0,0.0,2.55132627487183,2.00999999046326,0.0,2.0,0.0,4.0,0.0,0.0280466750264168,4.0,18.0,0.639153897762299,5.0,-0.159536510705948,0.229512482881546,0.0,2.25,0.0301230512559414,4.0,0.0,1.14471423625946,14.1343441009521,0.0,1.88988161087036,82.9270706176758,0.0,60.0549983978271,0.0,29.778112411499,2.34800004959106,0.0,0.0,2.38110160827637,3.90831732749939,0.577608168125153,129.977279663086,0.0,8.74565601348877,0.0,5.0,0.0,-46.6732749938965,0.0,0.0,4.0,-10.2569122314453,0.40824830532074,4.0,0.40824830532074,0.0,0.0,0.0,0.153854951262474,2.0,0.171055272221565,0.0,0.0,9.50950813293457,0.0,0.0,0.0,0.0,186.856338500977
+InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,4.0,1.9686,1713.59143066406,0.0,0.358304977416992,12.0,2407.62182617188,0.0,4.0,2721.72509765625,31.0,106.0,0.0,2.0,2281.57885742188,0.0,2.0,0.0,0.37039378285408,2.0,0.737652838230133,0.0,0.0,-0.186526447534561,0.0,-0.111451342701912,0.170103460550308,0.333333343267441,0.0,0.172561839222908,0.510237336158752,0.214363172650337,0.0,-0.0873673632740974,0.0,0.0,0.0,1.27773141860962,0.0,5.67595481872559,277.0,38.8742866516113,0.0561312772333622,0.0,12.0,945.369140625,0.0661011636257172,8.0,0.0,2.0,0.5,76.0217208862305,0.0,0.0,0.701522171497345,0.0,0.215536266565323,8.80800151824951,0.0,0.0,1.01429498195648,0.0,84.3552017211914,1.0,1.33400309085846,5.32192802429199,41.8888320922852,1.0,1.73180627822876,298.768951416016,505.576049804688,32.0429801940918,20.0,12.0,0.0,22.0,1.0,0.0,0.0,0.0,1.0,0.580405831336975,3.34012174606323,0.0,0.0,14.9173553719008,1.0,0.0649522319436073,0.0454545454545455,0.0,6.40582726326743,0.0,7.99811172485352,3.27662105889352,145.193710327148,0.0,0.0,-245.696395874023,11.2746505737305,0.0,34.9688529968262,2.0,4.0,-24.5693225860596,166.74870300293,0.0,1.0,2.0,11.1189002990723,0.0,5.37996768951416,11.8500003814697,6.41516447067261,0.177641108632088,4.78530979156494,1.27616894245148,8.66304111480713,3.21336913108826,106.0,14.1125192642212,17.0809097290039,0.0,2.22429800033569,9.6478672027588,3.98861575126648,1.63042032718658,0.0,8.83007526397705,0.0,0.91250216960907,391.914916992188,7.40545177459717,0.0,0.525207579135895,8.0,0.0,0.0,0.0,2.0,5.95521259307861,73.646,5.36437368392944,35.0,12.2526798248291,0.0,0.0,11.0,3.69098973274231,0.0,2.66987681388855,0.0,0.465207785367966,709.049987792969,0.325530081987381,-0.787223398685455,1.82760000228882,-0.078721322119236,2.0,22.0,0.0,22.0,0.211560651659966,0.0,0.0,6.98633241653442,2.55999994277954,0.0,7.0,0.0,0.0,65.18,0.104281790554523,17.0,727.0,0.534792184829712,14.9173555374146,-0.364829391241074,0.904973983764648,0.0,6.40582704544067,0.0573564767837524,3.27662110328674,0.298477828502655,0.0,39.7187232971191,0.0,0.0,166.911361694336,0.0,275.629993438721,0.333333343267441,282.446960449219,1.48300004005432,0.0,0.0,0.0,17.9012470245361,0.360876083374023,259.894683837891,0.0,15.0852766036987,1.0,29.98166847229,0.0,-439.793090820312,65.1800003051758,0.0,25.2806625366211,-43.9787406921387,3.21724486351013,37.671703338623,1.36557853221893,1.0,4.68551349639893,0.0,0.405055522918701,42.9723434448242,0.129583105444908,7.57643508911133,0.0,89.7465133666992,0.0,4.0,1.0,37.893138885498,1448.38061523438
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.0,0.7181,249.101669311523,0.0,0.0,5.0,279.905395507812,0.0,2.0,68.8050308227539,16.0,26.0,0.0,1.0,0.0,1.0,0.0,0.0,0.126900359988213,1.0,0.598579823970795,0.0,0.0,-0.0846203714609146,0.144337564706802,0.0128357857465744,0.144337564706802,0.0,2.0,0.00833440199494362,0.546312093734741,0.0,0.0,0.0,0.0,0.0,0.0,0.806867122650146,0.0721687823534012,4.43972778320312,29.0,211.767456054688,0.0721687823534012,0.0,0.0,197.212600708008,0.0,3.0,0.0,0.0,0.333333343267441,21.7480220794678,0.0,0.0,0.923076331615448,0.0,0.471505552530289,0.0,0.0,0.0,0.20412415266037,0.0,24.4801998138428,0.0,0.216506347060204,3.58496260643005,5.21014499664307,4.0,0.0,260.566711425781,166.104370117188,13.6868495941162,6.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,0.144337564706802,0.118542492389679,0.0,0.0,4.16666666666667,0.5,0.0,0.0,0.0,1.63265306122449,0.0,4.8187837600708,0.979591836734694,15.0968236923218,0.0,2.0,-9.62382507324219,7.11350584030151,0.0,14.0082683563232,0.0,0.0,-2.49385213851929,23.7975635528564,0.0,0.0,2.0,3.99156379699707,0.0,5.49149465560913,11.9946517944336,2.36180734634399,0.173206269741058,1.62993609905243,1.60888981819153,1.0,1.02604758739471,26.0,4.40577745437622,1.0,0.0,0.649519026279449,2.8938467502594,1.03171575069427,0.144337564706802,0.0,2.38962864875793,0.0,0.0,285.568389892578,1.64384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,23.3247,0.288675129413605,2.0,4.21959447860718,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.157739534974098,226.020004272461,0.244505882263184,-0.100554779171944,-0.344300001859665,-0.0260570757091045,0.0,6.0,0.0,6.0,0.0551623143255711,0.0,0.0,2.38101196289062,1.67999994754791,0.0,2.0,0.0,0.0,28.68,0.191219091415405,0.0,26.0,0.842260479927063,4.16666650772095,-0.330045133829117,0.536918759346008,0.0,1.63265311717987,0.0442416183650494,0.979591846466064,0.076923668384552,0.0,15.9079303741455,0.0,0.666666686534882,80.610466003418,0.0,76.0579986572266,0.5,51.387035369873,-0.174999997019768,0.0,0.0,1.0,4.23424530029297,0.612549304962158,48.799243927002,0.0,12.2520704269409,0.0,6.71997594833374,0.0,-31.1082248687744,25.7800006866455,0.0,6.66474103927612,-8.06117248535156,0.40824830532074,8.02472877502441,0.288675129413605,0.0,0.433012694120407,0.0,0.450028419494629,2.0,0.193905726075172,0.0,0.0,11.4118309020996,0.0,1.0,1.0,0.0,240.728927612305
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,2.0,2.6283,1203.17687988281,0.0,0.189678534865379,6.0,1579.63537597656,0.0,3.0,1601.21801757812,36.0,82.0,0.0,1.0,1420.56274414062,1.0,0.0,0.0,0.349337607622147,0.0,0.698072254657745,0.0,0.0,-0.201580375432968,0.0,0.0535271354019642,0.20412415266037,0.0,4.0,-0.10970252007246,0.413960367441177,0.117851130664349,0.5,0.15883906185627,0.0,0.0,0.0,1.61950612068176,0.0,0.262011617422104,218.0,277.179412841797,0.10424380004406,0.0,6.0,656.776123046875,0.0601851865649223,8.0,0.0,1.0,0.5,35.2116546630859,0.0,0.0,0.898036479949951,0.0,0.233708947896957,4.24264049530029,0.0,0.0,0.864102184772491,1.0,65.4906005859375,1.0,1.33257591724396,5.08746290206909,38.3926544189453,1.0,1.63378167152405,379.602447509766,517.221252441406,18.150484085083,17.0,6.0,0.0,18.0,1.0,0.0,0.0,0.0,4.0,0.34552201628685,0.0619512088596821,0.0,0.0,13.4320987654321,1.0,0.0711294487118721,0.222222222222222,1.0,6.80529300567108,0.0,3.46099805831909,3.48444444444444,49.3705024719238,0.0,1.0,-67.2689971923828,10.8809442520142,0.0,15.9959230422974,1.0,1.0,-8.22391796112061,49.1490058898926,1.0,4.0,1.0,10.186375617981,0.0,4.89371013641357,11.9943561553955,6.18834066390991,0.109072133898735,4.46791315078735,1.27738857269287,11.120777130127,3.36460781097412,82.0,12.0875759124756,12.4115562438965,0.0,2.48328709602356,8.32569885253906,4.23918533325195,1.79604709148407,0.0,6.75906276702881,0.0,0.84502524137497,432.87646484375,5.68933820724487,0.0,0.519906163215637,5.0,0.0,0.0,1.0,0.0,4.62443065643311,65.2496,3.68870615959167,24.0,11.2399730682373,0.0,0.0,5.0,1.93473386764526,4.0,1.33747947216034,1.0,0.212484672665596,1097.03002929688,0.377152651548386,-0.289517611265182,-0.24889999628067,-0.0353947468101978,0.0,18.0,0.0,18.0,0.270336866378784,5.0,0.0,5.38128137588501,2.67000007629395,0.0,7.0,0.0,2.0,42.91,0.14408452808857,6.0,498.0,0.787515342235565,13.4320983886719,-0.342147678136826,1.07301652431488,0.0,6.80529308319092,0.0376546159386635,3.48444437980652,0.101963505148888,0.0,40.0130653381348,0.0,1.54030930995941,182.978042602539,0.0,214.158994674683,0.0,249.313812255859,2.30900001525879,0.0,0.0,1.27788615226746,8.74899482727051,0.381265491247177,102.42301940918,0.0,24.3049335479736,0.0,18.9089260101318,0.0,-139.55485534668,,0.0,19.3286457061768,-17.0611705780029,1.8681206703186,24.9372081756592,0.68014669418335,0.0,3.36159896850586,0.0,0.482162773609161,26.1590156555176,0.198366895318031,4.75333595275879,0.0,86.5772094726562,0.0,2.0,2.0,27.4318542480469,1054.17102050781
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.0,2.6804,340.519897460938,0.0,0.0,0.0,375.244720458984,0.0,4.0,310.168304443359,18.0,46.0,0.0,0.0,243.106704711914,2.0,0.0,0.0,0.62253075838089,0.0,0.729863286018372,0.0,0.0,-0.606948912143707,0.0,0.545852959156036,0.0,0.0,0.0,-0.253500878810883,0.440466374158859,0.0,1.5,-0.153742998838425,0.0,0.0,0.0,0.675791501998901,0.0,0.320574879646301,94.0,22.4781932830811,0.0,0.0,0.0,557.244201660156,0.0,6.0,0.0,1.0,0.5,50.4673194885254,0.0,0.0,0.85029000043869,0.0,0.227560520172119,0.0,0.0,0.0,0.504617691040039,0.0,42.2757987976074,2.0,0.386088639497757,4.45943164825439,20.4562301635742,0.0,0.272350877523422,232.563232421875,292.770874023438,18.4341163635254,11.0,0.0,1.0,10.0,0.0,0.0,0.0,0.0,4.0,0.553819298744202,1.06750226020813,1.0,0.0186432246118784,11.0,1.0,0.0,0.4,3.0,4.79289940828402,0.0,3.13664197921753,4.44444444444444,92.993782043457,0.0,0.0,-117.06867980957,8.39773941040039,0.0,34.970157623291,0.0,0.0,-14.1794424057007,66.2688827514648,0.0,4.0,0.0,7.6492862701416,0.0,3.13474416732788,11.9985990524292,3.57076072692871,0.180842518806458,2.79270768165588,1.25241148471832,0.0,1.21125984191895,46.0,8.90577697753906,1.0,0.0,0.517270445823669,5.03782272338867,3.01781415939331,0.284269422292709,0.0,4.45028877258301,0.0,0.146458253264427,376.37939453125,3.03234791755676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.24069023132324,42.4985,0.901047587394714,12.0,8.67974090576172,0.0,0.0,0.0,0.40824830532074,0.0,0.0,1.0,0.474609404802322,179.070007324219,0.34768483042717,-0.597479701042175,1.03320002555847,-0.0723671689629555,0.0,10.0,0.0,10.0,0.457887351512909,11.0,0.0,4.98613500595093,1.12999999523163,1.5,5.0,0.0,2.0,54.57,0.0778584852814674,7.0,168.0,0.525390565395355,11.0,-0.287472993135452,0.661407470703125,0.0,4.79289960861206,0.0416450649499893,4.44444465637207,0.149710029363632,0.25,22.9055519104004,0.0,0.5,102.943717956543,0.0,213.919996261597,0.0,129.594512939453,1.20700001716614,0.0,0.0,0.400000005960464,8.15983009338379,0.477007985115051,210.085037231445,0.0,22.6784496307373,2.0,35.1737976074219,0.0,-264.473358154297,54.5699996948242,0.0,24.6407566070557,-32.033203125,2.12078189849854,34.3316535949707,1.33502495288849,2.0,1.92951393127441,0.0,0.334937065839767,22.4316387176514,0.363705605268478,1.3216780424118,0.0,39.304759979248,0.176776692271233,4.0,0.0,22.2203903198242,341.682891845703
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,3.0,0.5437,689.927185058594,0.0,0.16666667163372,0.0,836.4453125,0.0,3.0,590.442687988281,21.0,46.0,0.0,1.0,391.256774902344,1.0,0.0,0.0,0.448450475931168,1.0,0.485542684793472,0.0,0.0,-0.232230767607689,0.117851130664349,-0.0793997123837471,0.151374712586403,0.0,2.0,0.088327907025814,0.608690738677979,0.267528623342514,0.577350258827209,0.0226432234048843,0.0,0.0,0.0,1.08737742900848,0.039283711463213,5.73542451858521,89.0,85.2073822021484,0.050458237528801,0.0,0.0,453.744201660156,0.108646027743816,6.0,0.0,0.0,0.5,46.7142372131348,0.0,0.0,0.748512327671051,0.0,0.324988603591919,1.65096366405487,0.0,0.0,1.12669742107391,0.0,45.0453987121582,0.0,0.96075040102005,4.32192802429199,9.97946548461914,4.0,1.11569237709045,230.21794128418,278.390502929688,17.6028728485107,10.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,2.0,1.01856088638306,0.57380622625351,0.0,0.0,8.1,1.0,0.140859037637711,0.2,2.0,3.40828402366864,0.0,11.2914743423462,1.99111111111111,54.4120941162109,0.0,0.0,-65.7976989746094,11.7190961837769,0.0,126.904472351074,0.0,0.0,-10.9234132766724,94.365333557129,0.0,2.0,1.0,7.94543743133545,0.0,4.20426750183105,11.9963550567627,4.50303983688354,0.147931024432182,4.28472709655762,1.66510152816772,0.5,1.93882322311401,46.0,7.56047773361206,2.94168281555176,0.0,1.18412029743195,4.73638200759888,1.61071789264679,0.802286446094513,0.0,4.09142303466797,0.0,0.429510623216629,280.863159179688,3.10194778442383,0.0,0.0621117502450943,0.0,0.0,0.0,0.0,1.0,2.08992266654968,45.1808,1.28006839752197,10.0,5.74765634536743,0.0,0.0,0.0,0.835406422615051,2.0,0.136082768440247,0.0,0.386459350585938,351.040008544922,0.280239075422287,-0.467325061559677,0.757499992847443,-0.0775830298662186,1.0,10.0,0.0,10.0,0.170067086815834,3.0,0.0,3.04956126213074,1.67999994754791,0.5,5.0,0.0,2.0,38.69,0.189186230301857,0.0,121.0,0.613540649414062,8.10000038146973,-0.417714297771454,0.741922616958618,0.0,3.40828394889832,0.0469124093651772,1.99111115932465,0.251487672328949,0.0,25.6507225036621,0.0,0.447213590145111,86.3843307495117,0.0,246.966996192932,0.0,104.460052490234,0.722000002861023,0.0,0.0,1.5,6.60509967803955,0.551641523838043,145.010559082031,0.0,19.4472770690918,1.0,122.962066650391,1.0,-175.35368347168,38.689998626709,0.0,21.2263793945312,-29.1113624572754,1.4851268529892,34.8988609313965,0.70412415266037,0.0,1.58329737186432,0.0,0.504769206047058,38.2523918151855,0.173536017537117,1.59039437770844,0.0,21.0683002471924,0.0,3.0,3.0,27.2384014129639,649.232971191406
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,4.0,-0.1623,416.224792480469,0.0,0.16666667163372,6.0,519.536376953125,0.0,4.0,422.097106933594,20.0,46.0,0.0,2.0,185.882354736328,0.0,0.0,0.0,0.506349146366119,2.0,0.477938175201416,0.0,0.0,-0.115065477788448,0.0,-0.268433809280396,0.0680413842201233,0.669432938098907,3.0,0.139335572719574,0.548570513725281,0.184195280075073,0.908560276031494,-0.0224897805601358,0.0,0.0,0.0,1.07767379283905,0.0,2.60897397994995,88.0,120.874458312988,0.0340206921100616,0.0,0.0,469.569549560547,0.0531596653163433,6.0,0.0,1.0,0.5,56.7035598754883,0.0,0.0,0.518707573413849,1.0,0.272417098283768,1.65096366405487,0.0,0.0,0.478354722261429,0.0,32.7886009216309,0.0,0.445083528757095,4.32192802429199,8.70068645477295,2.0,0.467351496219635,223.028137207031,322.057434082031,21.1354312896729,10.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,1.0,0.292471557855606,2.21414399147034,0.0,0.0,8.1,1.0,0.0263523142784834,0.1,1.0,3.40828402366864,0.0,3.60753035545349,1.99111111111111,33.2185211181641,0.0,0.0,-47.96826171875,7.39882612228394,0.0,15.9989624023438,0.0,0.0,-11.5661087036133,156.507553100586,0.0,1.0,2.0,5.48694467544556,0.0,4.14775705337524,11.9968357086182,3.16990160942078,0.16249868273735,2.32415080070496,1.52788770198822,1.14471423625946,1.49394929409027,46.0,7.56047773361206,5.41988611221313,0.0,0.856784701347351,4.73638200759888,1.35606741905212,0.554460108280182,0.0,4.04189395904541,0.0,0.192049995064735,168.674270629883,3.28412985801697,0.0,0.0339391753077507,0.0,0.0,0.0,0.0,2.0,2.02984499931335,32.5656,1.56730246543884,12.0,5.40829277038574,0.0,0.0,1.0,0.786590874195099,3.0,0.232307806611061,1.0,0.314143270254135,310.040008544922,0.250738531351089,-0.453629642724991,-1.48800003528595,-0.109379194676876,1.0,10.0,0.0,10.0,0.166036695241928,2.0,0.0,2.97455143928528,1.67999994754791,0.0,5.0,0.0,0.0,70.67,0.199263215065002,1.0,117.0,0.685856699943542,8.10000038146973,-0.394000768661499,0.990391850471497,0.0,3.40828394889832,0.0649957358837128,1.99111115932465,0.481292456388474,0.0,20.4359302520752,0.0,0.0,72.5246963500977,0.0,136.061996459961,0.0,104.727226257324,-1.56200003623962,0.0,0.0,0.0,6.87285852432251,0.497122555971146,102.153686523438,0.0,13.8060703277588,0.0,13.0978765487671,0.0,-147.512115478516,66.7600021362305,0.0,11.6604595184326,-35.5681266784668,1.5738000869751,15.6567354202271,0.675528645515442,0.0,1.63432478904724,0.0,0.482194572687149,15.9838666915894,0.146140590310097,2.11185693740845,0.0,18.455982208252,0.0,3.0,2.0,8.10283660888672,378.825378417969
+InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,4.0,1.0897,1240.61218261719,0.0,0.635379731655121,6.0,1771.33215332031,0.130245730280876,4.0,1914.24694824219,30.0,82.0,0.0,2.0,1441.53625488281,1.0,2.0,0.0,0.32059434056282,2.0,0.710998892784119,0.0,1.0,-0.212544590234756,0.0,0.159972921013832,0.160987630486488,0.25,2.0,-0.221301794052124,0.46074441075325,0.244569525122643,0.0,0.114645019173622,0.0,0.0,0.0,1.43446779251099,0.0,3.2884087562561,182.0,147.060623168945,0.0497526861727238,0.0,6.0,702.674011230469,0.0531877316534519,7.0,0.0,2.0,0.428571432828903,48.4394035339355,0.0,0.0,0.737252116203308,0.0,0.217442318797112,1.5,0.0,3.0,1.4493944644928,0.0,62.2924003601074,2.0,2.14442944526672,5.0,24.8632106781006,1.0,1.9278998374939,293.571350097656,468.742004394531,23.4476528167725,16.0,6.0,0.0,17.0,1.0,0.0,0.0,0.0,2.0,0.510998368263245,0.00238144001923501,0.0,0.0441941730678082,12.4567474048443,0.75,0.175469577312469,0.117647058823529,0.0,5.10416666666667,0.0324090607464314,4.03751707077026,2.08,64.4767532348633,0.0,0.0,-102.949295043945,11.9546918869019,0.0,15.9959230422974,1.0,1.0,-10.9984216690063,115.630653381348,0.0,2.0,2.0,9.08981895446777,0.0,5.91479682922363,11.8500003814697,5.24822664260864,0.175217062234879,3.72977161407471,1.2645024061203,7.47801208496094,3.00131630897522,82.0,11.5960121154785,7.9133334159851,0.0,2.04045033454895,7.71437931060791,2.5852472782135,1.1406843662262,0.0,6.53385829925537,2.94171333312988,0.505922913551331,324.451446533203,6.08689212799072,0.0,0.262227296829224,5.0,0.0,0.0,1.0,2.0,5.18376588821411,57.788,3.36784696578979,29.0,9.2824649810791,0.0,0.0,5.0,1.9000962972641,1.0,1.14323508739471,0.0,0.33291682600975,721.039978027344,0.278508692979813,-0.531564474105835,-0.0487999990582466,-0.0567888356745243,2.0,17.0,0.0,17.0,0.157225295901299,2.0,0.0,5.26275014877319,2.33999991416931,0.0,6.0,0.0,2.0,65.18,0.154535219073296,6.0,385.0,0.667083144187927,12.4567470550537,-0.348187655210495,1.06512403488159,1.0,5.10416650772095,0.0532801747322083,2.07999992370605,0.262747913599014,0.0,34.2591018676758,0.0,1.82960724830627,129.195495605469,0.0,204.143995285034,0.5,206.284973144531,1.86800003051758,0.0,0.0,1.0,10.3188924789429,0.542008280754089,146.5107421875,0.5,17.9448986053467,0.0,18.268913269043,0.0,-233.932006835938,65.1800003051758,0.0,18.3289241790771,-24.9917488098145,3.47784781455994,26.4634742736816,1.00236427783966,0.0,6.60510015487671,0.0,0.261749655008316,32.6538467407227,0.13725620508194,7.6841197013855,0.0,53.6623420715332,0.0680413842201233,4.0,0.0,30.8710651397705,1051.5244140625
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.0,3.5133,778.315246582031,0.0,0.433012694120407,6.0,986.991882324219,0.144337564706802,0.0,738.247131347656,15.0,48.0,0.0,0.0,407.796630859375,0.0,0.0,0.0,0.125463396310806,0.0,0.616160869598389,0.0,0.0,-0.0871755108237267,0.0,0.0249969717115164,0.102062076330185,0.0,0.0,-0.0006580536137335,0.557454288005829,0.0510310381650925,0.0,9.9607728770934e-05,0.0,0.0,0.0,0.271009415388107,0.0,4.43407201766968,78.0,-110.761329650879,0.0320750139653683,0.0,6.0,236.610397338867,0.0160375069826841,5.0,0.0,0.0,0.400000005960464,34.2709846496582,0.0,0.0,0.975096583366394,0.0,0.178326770663261,0.0,0.0,1.0,1.49315965175629,0.0,50.6747016906738,0.0,1.47436606884003,4.32192802429199,8.58665657043457,1.0,1.23841691017151,134.042922973633,83.7170028686523,10.4133892059326,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,1.77655053138733,8.38681602478027,0.0,0.364465743303299,8.1,0.666666686534882,0.321428567171097,0.1,0.0,2.93877551020408,0.121488578617573,9.53735637664795,2.28571428571429,92.7434005737305,0.0,0.0,-57.9232330322266,11.6391286849976,0.0,34.9710578918457,1.0,1.0,-9.0383825302124,9.43459510803223,0.0,1.0,0.0,7.2884316444397,0.0,6.76730298995972,11.9985513687134,3.86152362823486,0.224443569779396,4.14501667022705,1.20740151405334,6.08364343643188,1.75576961040497,48.0,7.61288404464722,3.04182171821594,0.0,1.0050995349884,4.60517168045044,1.89438724517822,0.575332462787628,0.0,4.70095920562744,1.85053586959839,0.221057251095772,369.41259765625,2.82991647720337,0.0,0.109108947217464,5.0,0.0,0.0,0.0,0.0,1.96861410140991,45.679,1.3690824508667,11.0,5.89370203018188,0.0,0.0,5.0,0.535074770450592,0.0,0.306186228990555,0.0,0.646182060241699,135.029998779297,0.321425676345825,-0.403575390577316,2.89599990844727,-0.0629741922020912,0.0,10.0,0.0,10.0,0.321513444185257,3.0,0.0,3.72830533981323,1.89999997615814,0.0,4.0,0.0,0.0,0.0,0.0459828823804855,6.0,114.0,0.353817939758301,8.10000038146973,-0.139393776655197,0.220978289842606,1.0,2.93877553939819,0.0274870451539755,2.28571438789368,0.0249034333974123,0.0,22.1939659118652,0.0,0.0,50.7817840576172,0.0,190.435995101929,0.0,31.715950012207,2.74000000953674,0.0,0.0,0.0,3.9450831413269,0.522832572460175,244.804260253906,0.0,6.72603511810303,3.0,33.1382598876953,0.0,-152.893402099609,0.0,0.0,15.8552122116089,-23.8575954437256,1.86188173294067,42.9934730529785,1.51036298274994,3.0,2.10315251350403,0.0,0.127114683389664,22.7104244232178,0.469980090856552,2.15055680274963,0.0,16.394458770752,0.288675129413605,0.0,0.0,18.7104244232178,705.213806152344
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.0,0.5416,64.1731872558594,0.0,0.0,0.0,52.4556083679199,0.0,2.0,0.0,9.0,12.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0965122357010841,2.0,0.87976336479187,0.0,0.0,-0.0441818237304688,0.0,-0.00407429318875074,0.0,0.0,0.0,0.0,0.737355470657349,0.0,0.0,0.0,0.0,0.0,0.0,0.174728348851204,0.0,8.03581714630127,9.0,96.0864791870117,0.0,0.0,0.0,158.688949584961,0.0,2.0,0.0,1.0,0.5,39.812915802002,0.0,0.0,0.633933067321777,0.0,0.552041709423065,0.0,0.0,0.0,0.0,0.0,13.9007997512817,1.0,0.0,3.0,2.00313854217529,1.0,0.0,173.686676025391,109.684020996094,18.197452545166,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.111803397536278,0.00514088990166783,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,18.142635345459,0.0,19.4999122619629,0.0,0.0,-12.3142938613892,5.17695713043213,0.0,15.9979419708252,0.0,0.0,-5.43168306350708,91.9878158569336,0.0,0.0,2.0,2.44721364974976,0.0,3.88754177093506,11.9966878890991,0.973606824874878,0.258598148822784,0.585410177707672,1.58689296245575,0.0,0.0,12.0,3.5773503780365,0.0,1.0,0.0,1.73205077648163,0.767157971858978,0.0,0.0,1.73205077648163,0.0,0.0,159.299072265625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0295,0.0,0.0,2.92630219459534,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.308811187744141,52.0200004577637,0.262159526348114,-0.195015832781792,-0.0716999992728233,-0.0860190764069557,1.0,3.0,0.0,3.0,0.153052613139153,4.0,0.0,1.98441588878632,1.46000003814697,0.0,1.0,0.0,2.0,44.08,0.0597096048295498,3.0,9.0,0.691188812255859,4.0,-0.372745186090469,0.436489254236221,0.0,1.33333337306976,0.0724170431494713,,0.3660669028759,0.0,8.75596523284912,0.0,0.0,43.6451835632324,0.0,54.0279989242554,0.0,27.5621566772461,0.32600000500679,0.0,0.0,1.0,4.57278108596802,0.627315998077393,77.6002044677734,0.0,5.46603488922119,0.0,5.13445711135864,0.0,-49.0049209594727,44.0800018310547,0.0,3.49827718734741,-21.6154651641846,0.0,4.0517430305481,0.577350258827209,0.0,0.0,0.0,0.222221478819847,0.0,0.346942931413651,0.0,0.0,5.1954402923584,0.0,2.0,0.0,0.0,79.0419998168945
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,3.0,-1.558,102.969139099121,0.0,0.0,0.0,74.0804138183594,0.0,3.0,42.4433250427246,13.0,14.0,0.0,3.0,16.2485752105713,0.0,0.0,0.0,0.123426102101803,2.0,0.712827265262604,0.0,0.0,-0.0285770501941442,0.0,-0.0575871057808399,0.0,0.0,2.0,0.0199202615767717,0.553485035896301,0.0,0.0,0.00453084148466587,0.0,0.0,0.0,0.320088803768158,0.0,9.90109539031982,24.0,179.696258544922,0.0,0.0,0.0,371.550109863281,0.0,4.0,0.0,0.0,0.5,66.7015838623047,1.0,0.0,0.614982426166534,0.0,0.427302539348602,0.0,0.0,0.0,0.0,0.0,20.5730991363525,0.0,0.0,3.32192802429199,3.64637351036072,2.0,0.0,291.139007568359,268.697540283203,31.0632076263428,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,0.0,2.11120891571045,0.0,0.0,5.0,1.0,0.0,0.5,0.0,4.0,0.0,19.945140838623,4.0,44.8648223876953,0.0,1.0,-41.406566619873,5.73975563049316,0.0,15.9979429244995,0.0,0.0,-14.3473615646362,155.001068115234,0.0,2.0,3.0,2.93877744674683,0.0,3.72455358505249,11.9966878890991,1.45845627784729,0.309926331043243,0.677730917930603,1.31353259086609,1.0,0.256140977144241,14.0,4.12132024765015,0.0,0.0,0.0645497217774391,2.41421365737915,0.754978895187378,0.0,0.0,1.35355341434479,0.0,0.0,247.580703735352,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.353553384542465,19.2759,0.0,2.0,4.24204349517822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.276820182800293,124.029998779297,0.177975296974182,-0.255482405424118,-1.45299994945526,-0.0885245725512505,1.0,4.0,0.0,4.0,0.0828494131565094,5.0,0.0,3.16697549819946,1.35000002384186,0.0,3.0,0.0,2.0,58.28,0.0754562839865685,2.0,20.0,0.723179817199707,5.0,-0.419731229543686,0.667435944080353,0.0,4.0,0.0771599933505058,4.0,0.385017603635788,0.0,11.8563442230225,0.0,0.0,117.207260131836,0.0,68.0349988937378,0.0,108.172729492188,-1.49899995326996,0.0,0.0,0.0,12.5054817199707,0.531406819820404,111.442756652832,0.0,7.42565584182739,0.0,6.49444532394409,0.0,-102.852561950684,58.2799987792969,0.0,4.85826539993286,-35.6383781433105,0.0,3.66446256637573,0.0,0.0,0.0,0.0,0.228640764951706,2.719651222229,0.227306678891182,0.0,1.0,8.65374946594238,0.0,3.0,0.0,1.55346596240997,121.174819946289
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.0,1.3176,223.977874755859,0.0,0.0,0.0,185.55012512207,0.0,1.0,139.16032409668,15.0,22.0,0.0,0.0,92.1725997924805,1.0,0.0,0.0,0.139346495270729,0.0,0.62628835439682,0.0,0.0,-0.0563381053507328,0.0,-0.012733674608171,0.0,0.0,0.0,-0.0030517578125,0.56953239440918,0.0,0.0,-0.00335530028678477,0.0,0.0,0.0,0.104613594710827,0.0,12.3466272354126,54.0,116.362342834473,0.0,0.0,0.0,224.772659301758,0.0,6.0,0.0,0.0,0.5,39.886661529541,0.0,0.0,0.847785115242004,0.0,0.513765335083008,0.0,0.0,0.0,0.0,0.0,32.5885009765625,1.0,0.0,3.80735492706299,6.54187297821045,1.0,0.0,251.919540405273,146.136840820312,18.6388072967529,7.0,0.0,5.0,6.0,0.0,0.0,0.0,0.0,2.0,0.0,1.15777599811554,0.0,0.0,7.0,1.0,0.0,0.333333333333333,0.0,6.0,0.0,30.3017425537109,6.0,52.5252571105957,0.0,0.0,-30.4695510864258,6.97365760803223,0.0,16.0059242248535,0.0,0.0,-8.23304843902588,58.9797286987305,0.0,2.0,0.0,4.29499959945679,0.0,3.51526832580566,11.9886989593506,2.14638590812683,0.373086482286453,1.04676640033722,1.20361518859863,5.67623996734619,0.493239730596542,22.0,5.5355339050293,0.0,0.0,0.220622062683105,3.41421365737915,1.04007875919342,0.0903391689062119,0.0,2.06066012382507,0.0,0.0261891391128302,328.497009277344,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.676776707172394,30.018,0.353553384542465,4.0,6.76460123062134,0.0,0.0,4.0,0.176776692271233,0.0,0.0,1.0,0.349846035242081,154.009994506836,0.153753161430359,-0.202943339943886,1.07599997520447,-0.0548364594578743,0.0,6.0,0.0,6.0,0.22660993039608,7.0,0.0,5.61990880966187,2.00999999046326,0.0,5.0,0.0,6.0,17.07,0.0154648581519723,6.0,56.0,0.650153994560242,7.0,-0.382098793983459,0.377149969339371,0.0,6.0,0.0481030382215977,6.0,0.152214884757996,0.0,16.6963443756104,0.0,1.91925978660583,97.6129608154297,0.0,88.0649976730347,0.0,56.6246223449707,1.5110000371933,0.0,0.0,0.0,7.2221040725708,0.500748217105865,135.557189941406,0.0,9.70365619659424,0.0,7.77446889877319,0.0,-78.6358184814453,17.0699996948242,0.0,6.33209180831909,-21.2478523254395,0.0,5.33209180831909,0.0,0.0,0.0,0.0,0.133334532380104,4.33209180831909,0.245679840445518,0.0,0.0,13.9179563522339,0.0,1.0,0.0,3.33209204673767,247.237609863281
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,1.0,4.4814,3334.74438476562,0.0,2.50705695152283,0.0,5913.23291015625,0.857122421264648,1.0,5680.6748046875,27.0,134.0,0.235702261328697,0.0,3583.46484375,0.0,0.0,0.0,0.419459044933319,0.0,0.68558406829834,0.272165536880493,0.0,-0.074646882712841,0.319035589694977,-0.100369319319725,1.53473019599915,0.0,1.0,-0.0783612951636314,0.552885591983795,3.69101715087891,0.0,0.0778457894921303,0.136082768440247,0.0,0.157134845852852,1.61285448074341,0.275412440299988,0.0,228.0,-180.411499023438,1.21997487545013,0.0,0.0,616.595642089844,3.18710446357727,6.0,0.0,2.0,0.333333343267441,62.0245399475098,0.0,0.0,0.932620227336884,0.0,0.291356205940247,12.9486093521118,0.0,10.8432235717773,9.88798713684082,0.0,76.1249008178711,0.0,17.6573753356934,5.24792766571045,16.1104946136475,0.0,29.6060199737549,153.670211791992,194.263473510742,8.11697959899902,19.0,0.0,0.0,23.0,1.0,0.0,0.0,0.0,0.0,2.91401886940002,5.46671152114868,0.0,0.324377715587616,11.6370510396975,0.5,2.77244281768799,0.0,1.0,2.68698347107438,1.02878987789154,9.57530784606934,0.757396449704142,162.949005126953,0.0,0.0,-205.99333190918,15.5097017288208,0.0,34.9739608764648,0.0,0.0,-26.2935180664062,32.8646087646484,6.0,0.0,0.0,13.8828172683716,0.0,6.51899480819702,11.9985237121582,8.51693153381348,0.161463379859924,9.5818338394165,1.40765142440796,0.0,10.0797109603882,134.0,13.5330152511597,4.0,0.0,8.34370040893555,8.77572727203369,1.70304334163666,6.72481441497803,0.0,9.94612407684326,0.908560276031494,5.05574607849121,454.887329101562,10.3291788101196,0.0,3.38407611846924,0.0,0.0,0.0,1.0,0.0,8.91876316070557,77.575,7.42002296447754,46.0,7.34609842300415,0.0,0.0,2.0,5.76198387145996,4.0,4.07086277008057,0.0,0.68494188785553,619.070007324219,0.231829643249512,-0.865874886512756,2.33809995651245,-0.110522493720055,0.0,23.0,0.0,23.0,0.260110318660736,0.0,0.0,4.03020048141479,2.00999999046326,0.0,5.0,0.0,0.0,12.53,0.219552531838417,2.0,520.0,0.315058141946793,11.6370506286621,-0.368371039628983,0.398283362388611,3.0,2.68698358535767,0.0166416149586439,0.79778391122818,0.0673797652125359,0.0,40.3363456726074,0.0,0.0,74.9529495239258,0.0,372.848990440369,0.0,94.7523880004883,3.00500011444092,0.0,0.0,0.0,3.95907282829285,0.396700859069824,334.081726074219,0.0,13.1816558837891,6.0,66.0509872436523,0.0,-422.332183837891,12.5299997329712,0.0,35.3746070861816,-53.9075622558594,9.5228672027588,76.7012634277344,2.89746475219727,6.0,17.3216762542725,2.38110160827637,0.458064943552017,143.923767089844,0.181461408734322,29.225736618042,0.0,34.5265884399414,0.291666656732559,1.0,6.0,115.977783203125,2440.63012695312
+InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,0.0,6.1879,1695.49621582031,0.0,0.222222223877907,12.0,2272.22216796875,0.0,0.0,2284.4306640625,26.0,90.0,0.0,0.0,1973.67541503906,0.0,0.0,0.0,0.107385769486427,0.0,0.68481707572937,0.0,0.0,-0.049003891646862,0.0,-0.00234345137141645,0.16666667163372,0.0,0.0,0.0022034936118871,0.530644237995148,0.262891709804535,0.0,0.0172907132655382,0.0,0.0,0.0,1.88300967216492,0.0,0.350649923086166,277.0,-188.031387329102,0.0555555559694767,0.0,12.0,521.40576171875,0.0907718539237976,10.0,0.0,2.0,0.5,50.7214813232422,0.0,0.0,1.0,0.0,0.151251628994942,5.31369256973267,0.0,0.0,1.40305531024933,0.0,88.3156967163086,1.0,1.83879125118256,5.16992521286011,30.6925735473633,0.0,2.10089945793152,208.361251831055,179.644592285156,13.7954435348511,18.0,12.0,0.0,19.0,0.0,0.0,0.0,0.0,2.0,0.928559720516205,19.410192489624,0.0,0.0,14.409972299169,1.0,0.122023805975914,0.105263157894737,0.0,6.43786982248521,0.0,10.674241065979,3.75,239.720001220703,0.0,0.0,-206.681411743164,12.4378805160522,0.0,34.9720077514648,3.0,4.0,-22.3311653137207,0.0,0.0,2.0,0.0,12.1543760299683,0.0,6.17832612991333,11.9985179901123,6.66052103042603,0.242245241999626,5.47146129608154,1.27351701259613,8.69190216064453,3.33669304847717,90.0,13.1209554672241,17.8274536132812,0.0,2.30640721321106,8.5753870010376,1.88676762580872,1.57383978366852,0.0,7.86127090454102,0.0,0.80751383304596,604.75390625,5.97948932647705,0.0,0.59917026758194,8.0,0.0,0.0,0.0,0.0,4.81508874893188,80.632,3.88704609870911,26.0,10.9690809249878,0.0,0.0,10.0,2.23566174507141,0.0,1.73965048789978,0.0,0.655461072921753,423.040008544922,0.17200779914856,-0.56512439250946,4.40570020675659,-0.0610596127808094,0.0,19.0,0.0,19.0,0.21543838083744,4.0,0.0,7.19930410385132,2.55999994277954,0.0,9.0,0.0,2.0,0.0,0.171665206551552,14.0,603.0,0.344538927078247,14.4099721908569,-0.146463736891747,0.297054022550583,0.0,6.43787002563477,0.0228116661310196,3.75,0.0,0.0,38.6943435668945,0.0,0.0,126.007286071777,0.0,309.965991973877,0.0,108.640762329102,4.06599998474121,0.0,0.0,0.0,8.342848777771,0.253374844789505,396.392639160156,0.0,10.4256563186646,4.0,48.8510131835938,0.0,-341.761199951172,0.0,0.0,26.8069496154785,-36.9260368347168,2.59419345855713,45.4231796264648,1.35512804985046,4.0,4.01762342453003,0.0,0.489497929811478,41.613899230957,0.206479996442795,5.39508724212646,0.0,67.2393569946289,0.0,0.0,0.0,43.5173721313477,1480.451171875
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,5.0,1.9416,1561.46447753906,0.0,0.788675129413605,6.0,2126.85888671875,0.16666667163372,5.0,2227.73046875,38.0,90.0,0.0,0.0,1882.322265625,2.0,0.0,1.0,0.399450480937958,1.0,0.707386672496796,0.0,0.0,-0.253402143716812,0.0,0.126109391450882,0.0833333358168602,1.30139529705048,4.0,-0.0455352440476418,0.409516245126724,0.0897791907191277,0.0,0.0247864834964275,0.0,0.0,0.0,1.81374859809875,0.0,1.47292995452881,285.0,143.485504150391,0.0277777779847383,0.0,6.0,908.916931152344,0.0379752777516842,10.0,0.0,1.0,0.5,58.2094650268555,0.0,0.0,0.699296116828918,0.0,0.206293284893036,1.31037068367004,0.0,0.0,1.68071365356445,0.0,74.4692993164062,1.0,2.18480658531189,5.24792766571045,46.2766914367676,4.0,2.49317145347595,357.846099853516,568.417663574219,19.6268196105957,19.0,6.0,0.0,19.0,0.0,0.0,0.0,0.0,7.0,0.762588500976562,0.749090254306793,0.0,0.0323152802884579,17.0526315789474,1.0,0.203542768955231,0.368421052631579,0.0,7.69526627218935,0.0269294008612633,5.62824869155884,4.5,122.658554077148,0.0,0.0,-194.835952758789,12.058536529541,0.0,31.9720726013184,1.0,2.0,-22.0772476196289,172.064758300781,0.0,7.0,1.0,11.6241102218628,0.0,4.21176815032959,11.9962062835693,7.07509803771973,0.173824712634087,5.32271289825439,1.26148545742035,8.47937297821045,3.76006984710693,90.0,14.4662551879883,7.83986806869507,0.0,2.68220210075378,8.92908763885498,3.70389556884766,1.76520574092865,0.0,7.95136165618896,0.0,0.932032406330109,400.141906738281,6.09331893920898,0.0,0.455118477344513,4.0,0.0,0.0,2.0,1.0,4.44849109649658,70.844,3.16871404647827,29.0,12.6871452331543,0.0,0.0,5.0,1.87871253490448,2.0,1.34092473983765,3.0,0.374620914459229,1102.06005859375,0.291940808296204,-0.595063447952271,-0.865499973297119,-0.0674278140068054,0.0,19.0,0.0,19.0,0.309682041406631,10.0,0.0,7.16950082778931,2.23000001907349,0.0,9.0,0.0,3.0,85.89,0.142959550023079,13.0,728.0,0.625379085540771,17.0526313781738,-0.346716344356537,0.993378221988678,0.0,7.69526624679565,0.0343002304434776,4.5,0.300703883171082,0.16666667163372,42.7570686340332,2.0,3.96323800086975,204.761917114258,0.0,266.212995529175,0.0,325.252380371094,0.953999996185303,0.0,1.0,0.843432664871216,11.2305974960327,0.475742638111115,214.360580444336,0.0,30.1849327087402,0.0,28.5856170654297,0.0,-340.499267578125,83.0599975585938,1.0,28.8926029205322,-38.5826454162598,3.95201086997986,37.1619338989258,1.69935870170593,0.0,5.16045618057251,0.0,0.376226603984833,40.328987121582,0.182953238487244,6.31968975067139,0.0,107.128082275391,0.16666667163372,4.0,0.0,36.3268280029297,1378.61010742188
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,1.0,0.4051,88.6049194335938,0.0,0.0,0.0,39.8453102111816,0.0,1.0,0.0,10.0,18.0,0.288675129413605,0.0,0.0,1.0,0.0,0.0,0.174877882003784,0.0,0.937525689601898,0.288675129413605,0.0,-0.0811988413333893,0.0,-0.00624010059982538,0.0,0.0,1.0,0.0,0.6044921875,0.0,0.0,0.0,0.16666667163372,0.0,0.16666667163372,0.333484888076782,0.0,0.495894283056259,13.0,136.746688842773,0.0,0.0,0.0,93.492904663086,0.0,2.0,0.0,0.0,0.5,22.7829322814941,0.0,0.0,0.832975745201111,0.0,0.910916030406952,0.0,0.0,0.0,0.0,0.0,15.6279001235962,0.0,0.0,3.0,2.07872605323792,2.0,0.0,182.61328125,74.7245025634766,8.27758312225342,4.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0200505591928959,0.0,0.0,2.25,1.0,0.0,0.0,1.0,0.48,0.0,34.7620849609375,0.16,10.4795951843262,0.0,0.0,-4.28820133209229,5.21050453186035,0.0,15.9974164962769,0.0,0.0,-3.31418037414551,38.161678314209,0.0,0.0,0.0,2.69270539283752,0.0,4.17043542861938,11.9970207214355,1.50997591018677,0.248053267598152,1.1439505815506,1.27050721645355,0.0,0.333333343267441,18.0,2.99156379699707,1.0,0.0,0.0,1.89384686946869,0.63806563615799,0.0,0.0,1.68252193927765,0.0,0.0,190.318206787109,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.414,0.0,0.0,2.89213061332703,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.200746759772301,88.0100021362305,0.220621302723885,-0.0821446403861046,-0.141599997878075,-0.063486322760582,0.0,4.0,0.0,4.0,0.0949969589710236,0.0,0.0,1.9205801486969,1.67999994754791,0.0,1.0,0.0,0.0,12.53,0.115307681262493,0.0,8.0,0.799253225326538,2.25,-0.394129395484924,0.327050685882568,0.0,0.479999989271164,0.0362289361655712,0.444444447755814,0.167024239897728,0.0,10.0827579498291,0.0,0.5,41.723461151123,0.0,52.0319986343384,0.0,17.0730457305908,0.270000010728836,0.0,0.0,1.0,1.89126133918762,0.349346667528152,45.8666000366211,0.0,8.47524166107178,0.0,4.77446889877319,0.0,-18.7683982849121,12.5299997329712,0.0,4.66418409347534,-14.5053482055664,0.0,2.33209204673767,0.288675129413605,0.0,0.0,0.0,0.316668391227722,0.0,0.192297324538231,0.0,0.0,5.37952756881714,0.0,1.0,1.0,0.0,86.3492736816406
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,1.0,2.4237,590.002868652344,0.0,0.0,6.0,703.515502929688,0.0,0.0,606.690673828125,23.0,48.0,0.0,0.0,366.12939453125,1.0,0.0,0.0,0.153706252574921,0.0,0.86186158657074,0.0,0.0,-0.0876566246151924,0.0,0.00070808210875839,0.0833333358168602,0.0,1.0,0.0108065456151962,0.52940160036087,0.117851130664349,0.0,0.0090069193392992,0.0,0.0,0.0,0.554939925670624,0.0,0.554864645004272,125.0,205.329574584961,0.0277777779847383,0.0,6.0,315.575958251953,0.0309820845723152,8.0,0.0,0.0,0.5,28.6480922698975,0.0,0.0,0.953979253768921,0.0,0.454656660556793,0.333333343267441,0.0,0.0,0.350732952356339,0.0,51.2809982299805,1.0,0.374536633491516,4.45943164825439,17.2017402648926,0.0,0.313606858253479,308.424621582031,236.516998291016,16.4732685089111,11.0,6.0,1.0,11.0,0.0,0.0,1.0,0.0,3.0,0.185892507433891,3.02029633522034,0.0,0.0,9.09090909090909,1.0,0.0,0.272727272727273,1.0,4.79289940828402,0.0,8.61048984527588,2.84444444444444,42.4256324768066,0.0,0.0,-32.5343132019043,8.6657886505127,0.0,15.9979438781738,1.0,2.0,-5.01017951965332,18.9384441375732,0.0,3.0,0.0,6.70921325683594,0.0,4.72248363494873,11.9962491989136,3.60378956794739,0.360357999801636,2.3408739566803,1.25861287117004,6.67872285842896,1.53909397125244,48.0,8.10444831848145,7.00378656387329,0.0,0.928285896778107,5.36370325088501,1.38408243656158,0.554412066936493,0.0,4.08367490768433,0.0,0.264534413814545,392.581207275391,3.24060010910034,0.0,0.120558328926563,4.0,0.0,0.0,0.0,0.0,2.33665585517883,46.895,1.69104409217834,12.0,10.4142513275146,0.0,0.0,6.0,0.971404492855072,1.0,0.554737865924835,0.0,0.250522762537003,419.010009765625,0.132902726531029,-0.192114666104317,1.73790001869202,-0.0295850392431021,0.0,11.0,0.0,11.0,0.075649619102478,3.0,0.0,8.47522926330566,2.45000004768372,0.0,7.0,0.0,3.0,9.23,0.0532865896821022,7.0,170.0,0.74947726726532,9.09090900421143,-0.377474546432495,0.574740469455719,0.0,4.79289960861206,0.0400303304195404,2.84444451332092,0.0460207536816597,0.125,26.4035167694092,0.0,3.32753610610962,126.922790527344,0.0,136.108996391296,0.0,97.3313903808594,2.51500010490417,0.0,0.0,1.09204828739166,6.77907371520996,0.389614820480347,103.095039367676,0.0,15.0344839096069,0.0,11.7744693756104,0.0,-79.0589599609375,9.22999954223633,0.0,11.6641836166382,-12.1748247146606,0.925812005996704,13.6641836166382,0.40824830532074,0.0,1.17459428310394,0.0,0.339596420526505,12.6641836166382,0.0980195105075836,1.19574868679047,0.0,34.1256675720215,0.0,1.0,0.0,8.33209228515625,554.048706054688
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,2.0,0.4526,289.031097412109,0.0,0.0,0.0,248.070816040039,0.0,2.0,201.115905761719,20.0,26.0,0.0,2.0,155.079208374023,0.0,0.0,0.0,0.0685958787798882,2.0,0.760131478309631,0.0,0.0,-0.0197550412267447,0.0,-0.0336322151124477,0.0,0.0,2.0,0.0206244084984064,0.541101455688477,0.0,0.0,-0.000704553385730833,0.0,0.0,0.0,0.675921618938446,0.0,2.92053079605103,74.0,177.567260742188,0.0,0.0,0.0,372.356964111328,0.0,7.0,0.0,0.0,0.428571432828903,33.8615798950195,0.0,0.0,0.961194157600403,0.0,0.293639183044434,0.0,0.0,0.0,0.0,0.0,36.3188018798828,2.0,0.0,4.0,12.4722394943237,2.0,0.0,304.710479736328,262.730346679688,19.3689136505127,8.0,0.0,2.0,7.0,0.0,0.0,2.0,0.0,5.0,0.0,0.356886774301529,0.0,0.0,8.0,0.75,0.0,0.714285714285714,0.0,7.0,0.0,3.15666151046753,7.2,54.9072570800781,0.0,2.0,-47.3426551818848,6.87429809570312,0.0,14.0040798187256,0.0,0.0,-6.2587103843689,16.7584323883057,0.0,5.0,2.0,4.98312759399414,0.0,5.04504251480103,11.789999961853,2.59010004997253,0.334075629711151,1.33915197849274,1.59834468364716,2.40685200691223,0.617799282073975,26.0,6.24264049530029,0.0,0.0,0.288675129413605,3.91421365737915,1.14695608615875,0.143728733062744,0.0,2.41421365737915,0.0,0.0589255653321743,415.095245361328,1.45710682868958,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0,0.853553414344788,36.3994,0.478553384542465,5.0,8.23964786529541,0.0,0.0,2.0,0.25,0.0,0.125,0.0,0.294412702322006,305.019989013672,0.139199659228325,-0.253851294517517,0.597400009632111,-0.0335592031478882,0.0,7.0,0.0,7.0,0.121488086879253,8.0,0.0,6.41676998138428,1.89999997615814,0.0,6.0,0.0,3.0,24.06,0.0820328295230865,2.0,84.0,0.705587327480316,8.0,-0.299343913793564,0.608378171920776,0.0,7.0,0.0448506399989128,7.19999980926514,0.0388058163225651,0.142857149243355,20.7615165710449,0.0,2.87443280220032,131.59033203125,0.0,100.079998016357,1.0,113.461067199707,1.81400001049042,0.0,0.0,0.0,8.36453628540039,0.489040851593018,127.143203735352,0.0,13.118483543396,0.0,8.7199764251709,0.0,-109.626617431641,24.0599994659424,0.0,7.69235849380493,-14.4926652908325,0.0,6.66474103927612,0.0,0.0,0.0,0.0,0.568202376365662,5.66474103927612,0.163795292377472,0.0,0.0,25.6865043640137,0.0,2.0,0.0,4.33237028121948,316.651092529297
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,12.0,1.1088,5872.71142578125,0.0,2.36510252952576,12.0,10456.1826171875,0.17526113986969,8.0,13603.2099609375,64.0,270.0,0.0,8.0,13409.1220703125,2.0,0.0,0.0,1.00753128528595,8.0,0.958273768424988,0.0,2.0,-0.159582078456879,0.111111111938953,0.231018707156181,0.642288684844971,10.4584131240845,0.0,-0.233334645628929,0.429740816354752,2.13546872138977,0.0,-0.736496984958649,0.0,0.0,0.0,1.78093016147614,0.111111111938953,0.371310025453568,912.0,23.216869354248,0.451509565114975,0.0,12.0,3255.97631835938,1.11588370800018,13.0,0.0,8.0,0.461538463830948,135.011428833008,0.0,0.0,0.517547845840454,4.0,0.0916309207677841,0.0,0.0,17.9999561309814,6.40156602859497,0.0,146.364196777344,0.0,11.7946004867554,6.39231729507446,98.9670028686523,2.0,18.5774345397949,392.476959228516,1677.607421875,29.438232421875,42.0,12.0,0.0,49.0,0.0,0.0,0.0,0.0,0.0,2.38955235481262,9.55551719665527,0.0,0.0833333358168602,29.4052478134111,0.857142865657806,0.925324499607086,0.0,0.0,8.86965927528394,0.0896777212619781,2.07458782196045,2.84879474068663,281.279083251953,0.0,0.0,-1202.30212402344,14.961874961853,0.0,16.0063915252686,8.0,10.0,-80.4190139770508,367.501678466797,4.0,0.0,8.0,21.8295040130615,0.0,5.90612030029297,11.9961137771606,13.2279529571533,0.345912575721741,12.1824855804443,1.32623314857483,0.0833333358168602,10.8157520294189,270.0,30.2706203460693,9.4207944869995,0.0,9.58610534667969,19.6919651031494,3.13307976722717,7.93441390991211,0.0,20.2949256896973,0.676123380661011,6.32856273651123,394.2353515625,20.1613636016846,0.0,4.88855934143066,2.0,0.0,0.0,0.0,8.0,20.3882141113281,137.6294,18.4646472930908,120.0,23.9182872772217,0.0,0.0,12.0,15.5216073989868,2.0,12.910831451416,4.0,0.484760582447052,3319.1201171875,0.130990982055664,-2.07206535339355,-3.09120011329651,-0.138595342636108,4.0,49.0,0.0,49.0,0.180210560560226,0.0,1.0,19.0042762756348,3.44000005722046,0.0,12.0,0.0,0.0,230.12,0.074458934366703,15.0,4445.0,0.515239417552948,29.4052486419678,-0.392668128013611,2.2023446559906,2.0,8.86965942382812,0.038646187633276,2.84879469871521,0.482452154159546,0.0769230797886848,77.0934448242188,0.0,0.81649661064148,298.964233398438,0.0,552.317985534668,0.0,1277.89562988281,-2.21799993515015,0.0,0.0,8.06217384338379,22.4241924285889,0.496703505516052,369.260070800781,0.63245552778244,27.8825531005859,0.0,51.293628692627,0.0,-1578.36901855469,230.119995117188,0.0,52.9851036071777,-105.573196411133,13.9765596389771,93.9702072143555,4.60733795166016,0.0,29.6477756500244,0.333333343267441,0.399788796901703,135.940414428711,0.0510170608758926,54.562313079834,0.0,228.925277709961,0.111111111938953,12.0,6.0,163.77799987793,4321.94287109375
+InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,7.0,-2.5259,1039.95324707031,0.0,0.402368932962418,6.0,1284.10571289062,0.0,8.0,1191.13391113281,35.0,92.0,0.0,3.0,919.722351074219,0.0,1.0,2.0,0.549073815345764,4.0,0.836214363574982,0.0,0.0,-0.234708294272423,0.0,-0.0541021227836609,0.0833333358168602,1.4051992893219,2.0,0.100199893116951,0.563689053058624,0.107038088142872,0.0,-0.0490061044692993,0.0,0.0,0.0,0.474642902612686,0.0,1.11773490905762,401.0,41.1109619140625,0.0277777779847383,0.0,6.0,1397.19482421875,0.0277777779847383,13.0,0.0,3.0,0.461538463830948,96.9563522338867,0.365148365497589,0.0,0.53672730922699,0.0,0.144395083189011,3.29293704032898,0.0,0.0,0.690913677215576,0.0,70.2841033935547,3.0,0.537046194076538,5.32192802429199,51.2617034912109,0.0,0.477456748485565,311.161315917969,748.011413574219,32.6927719116211,20.0,6.0,0.0,20.0,0.0,0.0,0.0,0.0,7.0,0.453576654195786,1.90660858154297,0.0,0.0,18.05,0.857142865657806,0.0367310903966427,0.35,0.0,9.10650887573964,0.0,4.1327691078186,7.02551020408163,156.956405639648,0.0,1.0,-377.312927246094,8.71062088012695,0.0,16.0000019073486,1.0,2.0,-37.3507423400879,269.259490966797,0.0,7.0,5.0,10.4836664199829,0.0,4.00863361358643,11.9962186813354,5.73145961761475,0.343886971473694,4.00574350357056,1.33312094211578,4.55989694595337,2.44205474853516,92.0,15.1209554672241,10.774712562561,0.0,1.28039717674255,9.39675426483154,3.14238882064819,0.785942196846008,0.0,8.50599575042725,0.0,0.372565031051636,311.952178955078,6.15481376647949,0.0,0.162169173359871,4.0,0.0,0.0,0.0,3.0,3.68887424468994,68.8831,2.86733555793762,25.0,17.3769855499268,0.0,0.0,5.0,1.97916865348816,3.0,1.07958698272705,2.0,0.464633405208588,845.080017089844,0.180836230516434,-1.11694836616516,-1.3808000087738,-0.110568299889565,1.0,20.0,0.0,20.0,0.295586317777634,11.0,0.0,13.7599544525146,1.89999997615814,0.0,12.0,0.0,5.0,152.52,0.0273144543170929,13.0,1016.0,0.535366594791412,18.0499992370605,-0.349928081035614,1.28698635101318,0.0,9.1065092086792,0.0562493391335011,7.02551031112671,0.46327269077301,0.0,38.4318962097168,0.0,0.0,180.850570678711,0.0,266.147994041443,1.0,434.752960205078,-2.07399988174438,0.0,0.0,0.0,19.0014190673828,0.498871624469757,270.050354003906,0.0,18.3141040802002,0.0,24.9523086547852,0.0,-649.183349609375,145.240005493164,0.0,22.5190029144287,-64.2635803222656,3.0888078212738,30.9261608123779,1.5618349313736,0.0,2.55660510063171,0.0,0.270560264587402,30.1483383178711,0.120889738202095,2.83771562576294,1.0,89.1618347167969,0.0,5.0,1.0,22.6538467407227,952.529174804688
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,3.0,3.7924,1688.53015136719,0.0,0.733301997184753,12.0,2362.88891601562,0.164266422390938,3.0,2526.18823242188,35.0,106.0,0.0,1.0,2229.13525390625,1.0,0.0,0.0,0.428665369749069,1.0,0.655399203300476,0.0,0.0,-0.195726826786995,0.0,-0.0870365798473358,0.16666667163372,0.333333343267441,1.0,0.123690098524094,0.444524973630905,0.25,0.81649661064148,0.0194542463868856,0.0,0.0,0.0,1.83952724933624,0.0,2.43649053573608,320.0,41.7870597839355,0.0555555559694767,0.0,12.0,1004.44104003906,0.0907718539237976,10.0,0.0,1.0,0.5,62.072639465332,0.0,0.0,0.861921072006226,0.0,0.230252236127853,2.78208088874817,0.0,2.87174582481384,1.5047060251236,0.0,90.053596496582,1.0,1.81020605564117,5.39231729507446,47.3488922119141,2.0,2.07993912696838,332.641174316406,535.879638671875,24.4235858917236,21.0,12.0,0.0,22.0,0.0,0.0,0.0,0.0,5.0,0.816502928733826,7.12569618225098,0.0,0.0279508493840694,17.3553719008264,1.0,0.145252838730812,0.227272727272727,1.0,7.51300728407908,0.0232923738658428,3.96062254905701,3.85484830458061,181.34619140625,0.0,0.0,-292.145812988281,11.7646942138672,0.0,34.969856262207,2.0,4.0,-23.4740085601807,86.091567993164,1.0,5.0,1.0,12.8574056625366,0.0,5.05576229095459,11.8500003814697,7.1542649269104,0.131762906908989,5.31753778457642,1.37396728992462,9.9319200515747,3.59878826141357,106.0,15.4578189849854,15.5791988372803,0.0,2.27206492424011,9.97941780090332,4.32470607757568,1.59427058696747,0.0,8.96933937072754,3.59239459037781,0.945567429065704,537.403747558594,7.57453918457031,0.0,0.489224970340729,8.0,0.0,0.0,0.0,1.0,5.64626455307007,82.5358,4.34582042694092,35.0,12.5548868179321,0.0,0.0,10.0,2.89583516120911,0.0,1.83991479873657,1.0,0.466489672660828,876.049987792969,0.34446394443512,-0.75150740146637,2.66939997673035,-0.0603838600218296,1.0,22.0,0.0,22.0,0.30301359295845,7.0,0.0,6.39065361022949,2.67000007629395,0.0,9.0,0.0,2.0,46.53,0.14651882648468,6.0,876.0,0.533510327339172,17.3553714752197,-0.371003687381744,0.859476625919342,1.0,7.51300716400146,0.0391720421612263,3.85484838485718,0.138078927993774,0.0,44.261100769043,0.0,1.70922160148621,207.40022277832,0.0,311.078991889954,0.0,334.118438720703,1.82099997997284,0.0,0.0,0.91774445772171,15.227991104126,0.494079977273941,290.854125976562,0.25,19.0188980102539,2.0,38.7489128112793,0.0,-468.561370849609,46.5299987792969,0.0,27.2318420410156,-37.6490516662598,4.3791937828064,41.5739707946777,1.66637456417084,2.0,6.63413238525391,0.0,0.435362339019775,47.3447151184082,0.188046604394913,9.03979682922363,0.0,110.744079589844,0.096225045621395,3.0,0.0,41.5527610778809,1450.49975585938
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,6.6206,1767.8701171875,0.0,0.595967054367065,12.0,2472.03686523438,0.0,0.0,2520.91015625,22.0,88.0,0.0,0.0,1869.2861328125,0.0,0.0,0.0,0.142714470624924,0.0,0.83266407251358,0.0,0.0,-0.0231912191957235,0.0,-0.0690544322133064,0.12359693646431,0.0,0.0,0.0268668755888939,0.527349889278412,0.374108165502548,0.0,0.0075004892423749,0.0,0.0,0.0,1.17791056632996,0.0,0.660867929458618,220.0,-195.106491088867,0.0448895953595638,0.0,12.0,410.401031494141,0.147867605090141,8.0,0.0,0.0,0.5,47.3810348510742,0.0,0.0,1.0,0.0,0.147448465228081,9.33325862884521,0.0,0.0,2.45212435722351,0.0,83.0523986816406,0.0,2.89048099517822,5.08746290206909,21.9728851318359,0.0,3.57990097999573,139.257843017578,120.669097900391,9.55171966552734,17.0,12.0,0.0,18.0,0.0,0.0,0.0,0.0,1.0,0.89687442779541,18.1399326324463,0.0,0.0,13.4320987654321,1.0,0.368599057197571,0.0555555555555556,0.0,5.32544378698225,0.0,9.13105201721191,2.56,158.362350463867,0.0,0.0,-137.22346496582,11.8445825576782,0.0,34.9729766845703,2.0,7.0,-17.9168014526367,0.0,0.0,1.0,0.0,12.0562181472778,0.0,6.86269426345825,11.9985237121582,6.48943424224854,0.305602580308914,5.27258253097534,1.57727372646332,3.83851957321167,4.38945341110229,88.0,12.5769853591919,12.614465713501,0.0,2.48529291152954,8.01974487304688,1.48236501216888,1.57658743858337,0.0,7.36788129806519,0.0,0.923287570476532,473.622161865234,6.67738246917725,0.0,0.493792295455933,5.0,0.0,0.0,0.0,0.0,4.72052145004272,76.928,3.54300498962402,29.0,10.2635440826416,0.0,0.0,10.0,2.27921915054321,0.0,1.38600671291351,0.0,0.705972731113434,257.049987792969,0.144430130720139,-0.611736416816711,4.25909996032715,-0.0798723548650742,0.0,18.0,0.0,18.0,0.142961367964745,0.0,0.0,7.60326910018921,2.23000001907349,0.0,7.0,0.0,0.0,0.0,0.114766448736191,12.0,484.0,0.294027268886566,13.4320983886719,-0.172561705112457,0.254779249429703,0.0,5.32544374465942,0.0201673842966557,2.55999994277954,0.0,0.0,35.3539657592773,0.0,0.0,65.9555969238281,0.0,321.396991729736,0.0,57.1515579223633,4.27099990844727,0.0,0.0,0.0,4.52390623092651,0.524482369422913,334.364318847656,0.0,7.56603479385376,5.0,55.5637664794922,0.0,-289.73193359375,0.0,0.0,27.7586860656738,-37.8293151855469,3.80681467056274,45.5173721313477,1.32092034816742,5.0,5.32990312576294,0.0,0.525441467761993,75.5591125488281,0.141034826636314,7.59777164459229,0.0,45.5124473571777,0.0,0.0,0.0,51.1818656921387,1508.69165039062
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.1326,61.0619506835938,0.0,0.0,0.0,0.0,0.0,1.0,0.0,8.0,12.0,0.353553384542465,1.0,0.0,0.0,0.0,0.0,0.0693461298942566,0.0,0.410884261131287,0.0,0.0,-0.0346730649471283,0.0,0.0,0.0,0.0,1.0,0.0,0.641497373580933,0.0,0.0,0.0,0.25,0.0,0.0,0.38018587231636,0.0,10.40793800354,6.0,145.785110473633,0.0,0.0,0.0,63.3724250793457,0.0,1.0,0.0,0.0,0.0,17.6047878265381,0.0,0.0,0.860678970813751,0.0,1.0,0.0,0.0,0.0,0.0,1.0,12.7243995666504,0.0,0.0,2.58496260643005,1.33497250080109,2.0,0.0,173.941635131836,54.5433120727539,8.77567577362061,3.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.157767847180367,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.222222222222222,0.0,28.1565246582031,0.0,5.69038200378418,0.0,1.0,-1.78434717655182,4.61493253707886,0.0,14.0080547332764,0.0,0.0,-1.78434717655182,28.1565246582031,0.0,0.0,1.0,1.91421353816986,0.0,4.33660650253296,11.9948453903198,1.20710682868958,0.111796669661999,0.75,1.53602480888367,1.0,0.0,12.0,2.12132024765015,0.0,0.0,0.0,1.5,0.692209839820862,0.0,0.0,1.06066012382507,0.0,0.0,173.941635131836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.2786,0.0,0.0,2.07184410095215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.139321029186249,58.0099983215332,0.334103226661682,-0.0436872430145741,-0.397199988365173,-0.0436872430145741,0.0,3.0,0.0,3.0,0.0370628796517849,0.0,0.0,0.999448418617249,1.57000005245209,0.0,0.0,0.0,0.0,16.61,0.183501198887825,0.0,3.0,0.860678970813751,1.33333337306976,-0.342097848653793,0.269885241985321,0.0,0.222222223877907,0.0434228368103504,0.0,0.139321029186249,0.0,7.95396518707275,0.0,0.0,35.1532859802246,0.0,38.0289993286133,0.0,11.0231037139893,-0.386000007390976,0.0,0.0,0.0,1.77354788780212,0.364591777324677,28.1565246582031,0.0,6.12603521347046,0.0,3.35998797416687,0.0,-8.82911109924316,21.9400005340576,0.0,3.33237051963806,-8.82911109924316,0.0,0.0,0.0,0.0,0.0,0.0,0.529935657978058,0.0,0.389146417379379,0.0,0.0,3.66983985900879,0.0,0.0,0.0,0.0,61.0993919372559
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,1.7588,104.512870788574,0.0,0.0,0.0,64.7328414916992,0.0,0.0,26.2923774719238,9.0,10.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0276564415544271,0.0,0.764171719551086,0.0,0.0,-0.0138107100501657,0.0,0.00408624671399593,0.0,0.0,0.0,-0.00410375744104385,0.494833141565323,0.0,0.0,0.0,0.0,0.0,0.0,0.17444321513176,0.0,7.53620624542236,14.0,72.3213577270508,0.0,0.0,0.0,82.7519760131836,0.0,3.0,0.0,0.0,0.333333343267441,21.3440628051758,0.0,0.0,1.0,0.0,0.547146081924438,0.0,0.0,0.0,0.0,0.0,20.6812992095947,1.0,0.0,3.0,2.09759092330933,1.0,0.0,198.728744506836,50.579418182373,7.83543491363525,4.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.44432318210602,0.0,0.0,4.0,0.5,0.0,0.0,0.0,3.0,0.0,42.6473045349121,4.0,41.0996055603027,0.0,0.0,-10.4604606628418,6.49442768096924,0.0,34.9693794250488,0.0,0.0,-4.39214277267456,0.0,0.0,0.0,0.0,3.28859400749207,0.0,5.09068775177002,11.9986352920532,1.5653373003006,0.287173897027969,0.711297810077667,1.10130393505096,1.0,0.377964466810226,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.709861993789673,0.0,0.0,1.0,0.0,0.0,325.136108398438,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.667,0.0,1.0,3.11629509925842,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.388782948255539,52.0099983215332,0.227790370583534,-0.0989510342478752,1.20179998874664,-0.041547603905201,0.0,3.0,0.0,3.0,0.085903950035572,4.0,0.0,2.23198986053467,1.67999994754791,0.0,2.0,0.0,3.0,0.0,0.0559777580201626,2.0,10.0,0.611217021942139,4.0,-0.193005353212357,0.155563816428185,0.0,3.0,0.0240989364683628,4.0,0.0,0.0,10.7939653396606,0.0,1.41421353816986,64.6138916015625,0.0,71.4859981536865,0.0,16.4451961517334,1.86199998855591,0.0,0.0,0.0,2.54758286476135,0.384249150753021,126.407379150391,0.0,5.88603496551514,1.0,11.7127532958984,0.0,-32.1725578308105,0.0,0.0,4.95173740386963,-13.5086269378662,0.0,3.95173740386963,0.0,1.0,0.0,0.0,0.222221687436104,2.95173740386963,0.3219895362854,0.0,0.0,5.49027442932129,0.0,0.0,0.0,0.0,132.309539794922
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,1.0,0.8126,138.114364624023,0.0,0.0,0.0,115.358932495117,0.0,1.0,39.6669006347656,10.0,16.0,0.0,0.0,0.0,1.0,0.0,0.0,0.191449820995331,0.0,0.791365444660187,0.0,0.0,-0.0466516055166721,0.0,-0.0834010913968086,0.0,0.0,0.0,0.0343277901411057,0.547404408454895,0.0,0.0,0.0,0.0,0.0,0.0,0.581593692302704,0.0,16.1800842285156,19.0,53.789794921875,0.0,0.0,0.0,152.393493652344,0.0,3.0,0.0,0.0,0.333333343267441,40.5942802429199,0.0,0.0,0.829760432243347,0.0,0.601967394351959,0.0,0.0,0.0,0.154303357005119,0.0,21.1310005187988,1.0,0.0,3.32192802429199,2.72936105728149,1.0,0.0,179.460632324219,89.6290130615234,13.8345375061035,5.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0,0.377964466810226,0.199005216360092,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,31.2694664001465,4.0,38.3461303710938,0.0,0.0,-19.1514186859131,7.23200225830078,0.0,34.9688529968262,0.0,0.0,-8.16524028778076,51.9454498291016,0.0,1.0,0.0,3.69684219360352,0.0,3.6251962184906,11.9888439178467,1.80103957653046,0.165918543934822,1.50203418731689,1.19212377071381,0.0,0.290386110544205,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,0.771831154823303,0.0,0.0,1.80209517478943,0.0,0.0,253.186019897461,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.379,0.0,2.0,3.03838658332825,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.41185799241066,61.0200004577637,0.254026651382446,-0.205696508288383,0.446099996566772,-0.0876990631222725,0.0,4.0,0.0,4.0,0.226792544126511,5.0,0.0,1.6849616765976,1.57000005245209,0.0,2.0,0.0,3.0,17.07,0.191415309906006,1.0,18.0,0.588141977787018,5.0,-0.38426285982132,0.29373899102211,0.0,2.25,0.0453395955264568,4.0,0.170239567756653,0.0,11.595965385437,0.0,0.5,54.7590866088867,0.0,87.4849977493286,0.0,27.3486328125,0.864000022411346,0.0,0.0,1.0,4.22135257720947,0.26607808470726,125.670837402344,0.0,6.84403514862061,1.0,13.4872226715088,0.0,-62.764476776123,17.0699996948242,0.0,6.28382921218872,-26.759744644165,0.40824830532074,8.23556709289551,0.40824830532074,1.0,0.0,0.0,0.378641277551651,5.26407766342163,0.286625176668167,0.0,0.0,6.52411365509033,0.0,1.0,1.0,0.0,154.627593994141
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,3.0,1.0916,327.308410644531,0.0,0.0,0.0,366.583984375,0.0,1.0,248.194778442383,18.0,34.0,0.0,0.0,75.7559509277344,0.0,1.0,0.0,0.0583950057625771,0.0,0.515828371047974,0.0,0.0,-0.0322024784982204,0.0,0.0296408515423536,0.102062076330185,0.0,5.0,-0.0211913622915745,0.414257049560547,0.0721687823534012,0.0,-0.00503975944593549,0.0,0.0,0.0,0.675617754459381,0.0,2.22294759750366,60.0,201.905120849609,0.079056940972805,0.0,0.0,143.089401245117,0.0353553406894207,5.0,0.0,0.0,0.400000005960464,16.5580654144287,0.0,0.0,1.0,0.0,0.387785345315933,0.0,0.0,0.0,0.182246178388596,0.0,26.8162994384766,0.0,0.207735031843185,4.0,6.50185012817383,2.0,0.182246178388596,271.244842529297,113.957786560059,8.97875022888184,8.0,0.0,0.0,8.0,1.0,,0.0,0.0,1.0,0.100000001490116,0.911261141300201,0.0,0.0,6.125,0.666666686534882,0.0,0.125,0.0,3.11111111111111,0.0,1.30201923847198,1.8,23.616039276123,,0.0,-9.92177963256836,7.06577014923096,0.0,15.9949169158936,0.0,0.0,-2.58139753341675,0.0,0.0,1.0,0.0,4.83820915222168,0.0,3.21393537521362,11.8999996185303,3.01502966880798,0.108691595494747,2.09597301483154,1.3370509147644,6.08364343643188,1.44792556762695,34.0,5.81999111175537,0.0,0.0,0.95886468887329,3.9318516254425,1.73557841777802,0.632076680660248,0.0,2.91228413581848,0.0,0.111535504460335,340.584564208984,2.30209517478943,0.0,0.0288675129413605,0.0,0.0,0.0,1.0,0.0,1.59538793563843,28.9992,1.10517168045044,7.0,4.62141132354736,0.0,0.0,0.0,0.348461717367172,3.0,0.144337564706802,1.0,0.2035903185606,268.029998779297,0.375551581382751,-0.0855341702699661,-0.954599976539612,-0.0222538411617279,0.0,8.0,0.0,8.0,0.0973048061132431,2.0,0.0,2.21021509170532,1.67999994754791,0.0,4.0,0.0,0.0,32.67,0.146192952990532,3.0,64.0,0.796409666538239,6.125,-0.162982970476151,0.334594696760178,0.0,3.11111116409302,0.0263627637177706,1.79999995231628,0.0,0.0,18.4699306488037,0.0,0.0,92.3818054199219,0.0,104.067997932434,0.0,38.8122634887695,0.818000018596649,1.0,,0.0,3.05802392959595,0.54292368888855,69.3397216796875,0.0,12.55006980896,0.0,9.49444484710693,,-29.1316184997559,32.6699981689453,1.0,9.24582481384277,-7.57931470870972,0.492799282073975,10.218207359314,0.20412415266037,,0.594861328601837,0.0,0.379870176315308,8.16273975372314,0.107013434171677,0.492799282073975,0.0,13.7149324417114,0.0,3.0,0.0,3.83036923408508,311.324554443359
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,4.0,0.622,812.268615722656,0.0,0.644337594509125,0.0,825.699401855469,0.144337564706802,3.0,937.596557617188,23.0,68.0,0.866025388240814,0.0,512.161071777344,0.0,0.0,0.0,0.229506134986877,0.0,0.756511092185974,0.433012694120407,0.0,-0.193208903074265,0.0,0.241666406393051,0.70710676908493,0.0,3.0,-0.274789959192276,0.51087474822998,2.00969266891479,0.0,0.111579388380051,0.670820415019989,0.0,0.899999976158142,1.35672724246979,0.0,0.0,86.0,271.101837158203,1.13841998577118,0.0,0.0,307.082275390625,3.33132171630859,4.0,0.0,0.0,0.5,16.2483463287354,0.0,0.0,0.983167350292206,0.0,0.326152205467224,0.0,0.0,0.0,5.20491981506348,0.0,50.7221984863281,0.0,6.78556060791016,4.45943164825439,21.6754951477051,6.0,7.15731143951416,335.019104003906,257.881805419922,13.6138782501221,11.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0,3.0,2.00590062141418,0.579273223876953,1.0,0.146969377994537,6.50887573964497,1.0,1.16590058803558,0.230769230769231,0.0,1.83673469387755,0.220454081892967,0.749266088008881,0.587695133149679,25.4989261627197,0.0,0.0,-19.6278610229492,11.133002281189,0.0,31.9720726013184,0.0,0.0,-1.05098533630371,6.71515417098999,0.0,3.0,0.0,8.15066719055176,0.0,6.42700004577637,11.8999996185303,6.84053421020508,0.0640329048037529,7.56757068634033,1.39912950992584,4.94815444946289,7.19453144073486,68.0,7.47469139099121,0.0,0.0,5.42447853088379,5.31551504135132,3.49237489700317,2.27683997154236,1.5,5.18884658813477,0.0,0.804984450340271,392.221221923828,3.50498390197754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.86602544784546,42.5706,1.41421353816986,18.0,8.34197425842285,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.160219207406044,515.049987792969,0.418650835752487,-0.123329132795334,-0.761099994182587,-0.00660373084247112,0.0,13.0,0.0,13.0,0.121969997882843,1.0,0.0,3.49287271499634,1.57000005245209,0.0,3.0,1.0,0.0,50.93,0.162638619542122,5.0,139.0,0.839780807495117,6.50887584686279,-0.252056479454041,0.64642333984375,0.0,1.83673465251923,0.0341254360973835,0.87791496515274,0.0168326441198587,0.0,28.3915157318115,0.0,0.0,133.651321411133,0.0,177.128000259399,0.0,102.878433227539,0.759999990463257,0.0,0.0,0.0,5.43107128143311,0.510857462882996,63.9172744750977,0.0,25.3984832763672,0.0,23.8581314086914,0.0,-49.2004776000977,50.9300003051758,3.0,25.9042739868164,-2.63446855545044,2.75547456741333,28.8933944702148,1.02923774719238,0.0,3.98138046264648,0.0,0.377397239208221,30.0129337310791,0.157511442899704,4.25974035263062,0.0,46.5673980712891,0.096225045621395,4.0,0.0,12.0,640.454650878906
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,3.0,3.0521,1467.13244628906,0.0,0.780256748199463,12.0,1958.09606933594,0.20412415266037,3.0,1828.62280273438,38.0,106.0,0.0,0.0,1377.72412109375,2.0,0.0,1.0,0.40036728978157,1.0,0.834805071353912,0.0,0.0,-0.18667434155941,0.0,-0.122130312025547,0.16666667163372,0.5,1.0,0.177834123373032,0.531883120536804,0.23848395049572,0.666666686534882,-0.0661138370633125,0.0,0.0,0.0,1.06530737876892,0.0,0.310265213251114,432.0,49.3289604187012,0.0555555559694767,0.0,12.0,978.194396972656,0.0789166688919067,13.0,0.0,1.0,0.461538463830948,57.6130599975586,0.0,0.0,0.846311211585999,0.0,0.226218432188034,2.29345321655273,0.0,1.19921183586121,1.57439541816711,0.0,90.2861022949219,1.0,1.28462183475494,5.39231729507446,46.6872100830078,3.0,1.2650591135025,332.08984375,528.337036132812,21.3202667236328,21.0,12.0,0.0,22.0,0.0,0.0,0.0,0.0,5.0,1.17739188671112,7.84280014038086,0.0,0.102062076330185,17.3553719008264,0.857142865657806,0.110689125955105,0.227272727272727,1.0,7.51300728407908,0.0186339002102613,2.11956405639648,5.0,173.855728149414,0.0,0.0,-276.595092773438,9.812894821167,0.0,34.9688529968262,3.0,4.0,-22.3146495819092,94.4956741333008,1.0,5.0,1.0,12.7235126495361,0.0,4.20662307739258,11.9961700439453,6.9837646484375,0.375898331403732,5.7443904876709,1.41382646560669,11.8021793365479,3.49818754196167,106.0,15.4578189849854,15.3864774703979,0.0,1.88724064826965,9.8818473815918,1.91018390655518,1.39911377429962,0.0,9.48271465301514,1.65552747249603,0.789021730422974,520.355041503906,7.37846374511719,0.0,0.408807784318924,8.0,0.0,0.0,0.0,1.0,4.57038688659668,81.4495,3.88450193405151,30.0,17.9821815490723,0.0,0.0,9.0,2.61650419235229,0.0,1.6918751001358,1.0,0.45988541841507,1101.0400390625,0.106226481497288,-0.731652915477753,2.80049991607666,-0.0590269975364208,0.0,22.0,0.0,22.0,0.309684932231903,8.0,0.0,15.0066900253296,2.89000010490417,0.0,12.0,0.0,3.0,49.36,0.0592423900961876,12.0,1078.0,0.54011458158493,17.3553714752197,-0.360011845827103,0.859293222427368,1.0,7.51300716400146,0.034675519913435,5.0,0.153688803315163,0.5,45.841480255127,0.0,2.75254082679749,204.185684204102,0.0,287.636992454529,0.0,324.848419189453,2.48799991607666,0.0,0.0,1.82585322856903,13.1087818145752,0.515144288539886,282.760864257812,2.0,21.8785190582275,1.0,31.0361614227295,0.0,-449.857330322266,46.5299987792969,0.0,25.2801055908203,-36.2927932739258,4.49806642532349,37.6704940795898,2.16528463363647,1.0,3.94917154312134,0.0,0.366799056529999,37.4449653625488,0.182699471712112,4.33742761611938,0.0,95.2070007324219,0.20412415266037,2.0,0.0,24.2801055908203,1295.54296875
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,1.3687,56.6020469665527,0.0,0.0,0.0,23.3460159301758,0.0,0.0,0.0,6.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.716221928596497,0.0,0.0,-0.0112892696633935,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.634450256824493,0.0,0.0,0.0,0.0,0.0,0.0,1.56630075576203e-09,0.0,10.6474771499634,6.0,20.877420425415,0.0,0.0,0.0,71.5610275268555,0.0,2.0,0.0,0.0,0.5,26.1232776641846,0.0,0.0,1.0,0.0,0.631549954414368,0.0,0.0,0.0,0.0,0.0,14.7774000167847,2.0,0.0,2.58496260643005,0.976389229297638,0.0,0.0,172.385375976562,38.0868453979492,8.92767333984375,3.0,0.0,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,1.00400400161743,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,0.0,52.8239517211914,0.0,49.0724143981934,0.0,0.0,-10.8420648574829,5.86817216873169,0.0,34.9693794250488,0.0,0.0,-5.56954145431519,0.0,0.0,0.0,0.0,2.41835045814514,0.0,4.77382135391235,11.998706817627,1.06290197372437,0.244189888238907,0.462910056114197,1.80233669281006,0.0,0.0,6.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.710924386978149,0.0,0.0,0.70710676908493,0.0,0.0,323.893341064453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.05,0.0,0.0,2.08433222770691,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.467771142721176,19.0100002288818,0.341080158948898,-0.103349409997463,1.00199997425079,-0.0530903302133083,0.0,2.0,0.0,2.0,0.0834903791546822,3.0,0.0,1.37340795993805,1.57000005245209,0.0,1.0,0.0,2.0,0.0,7.51464002135549e-10,2.0,4.0,0.532228827476501,3.0,-0.193793177604675,0.117590703070164,0.0,2.0,0.0275636222213507,0.0,0.0,0.0,7.70037889480591,0.0,1.0,55.83447265625,0.0,59.4749984741211,0.0,12.3360748291016,1.54900002479553,0.0,0.0,0.0,2.89161396026611,0.567940950393677,151.507949829102,0.0,3.69962096214294,1.0,10.7127532958984,0.0,-33.4741859436035,0.0,0.0,3.95173740386963,-17.1956043243408,0.0,2.95173740386963,0.0,1.0,0.0,0.0,0.599945545196533,0.0,0.369666755199432,0.0,0.0,3.06072163581848,0.0,0.0,0.0,0.0,81.0053176879883
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,1.2451,55.1310768127441,0.0,0.0,0.0,22.3772716522217,0.0,0.0,0.0,8.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0441656224429607,0.0,0.697412073612213,0.0,0.0,-0.01770244166255,0.0,-0.00438037049025297,0.0,0.0,1.0,0.0,0.781995177268982,0.0,0.0,0.0,0.0,0.0,0.0,0.393376529216766,0.0,5.99859714508057,6.0,60.5236320495605,0.0,0.0,0.0,67.0752868652344,0.0,2.0,0.0,0.0,0.5,21.5964756011963,0.0,0.0,1.0,0.0,0.790209472179413,0.0,0.0,0.0,0.0,0.0,15.6061000823975,0.0,0.0,2.58496260643005,1.42314839363098,2.0,0.0,182.808685302734,40.190746307373,6.2110857963562,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.20340895652771,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,0.0,60.348316192627,0.0,37.3084030151367,0.0,0.0,-8.20230484008789,5.83542585372925,0.0,34.9693794250488,0.0,0.0,-4.69398593902588,0.0,0.0,0.0,0.0,2.84100031852722,0.0,4.60632181167603,11.998706817627,1.50889050960541,0.168018415570259,0.801783740520477,1.86902594566345,0.0,0.0,6.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.580696702003479,0.0,0.0,0.70710676908493,0.0,0.0,305.09375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.394,0.0,0.0,2.20058870315552,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.400811403989792,43.0099983215332,0.263882428407669,-0.0881189554929733,1.09700000286102,-0.0504284016788006,0.0,2.0,0.0,2.0,0.0918074995279312,3.0,0.0,1.22651553153992,1.57000005245209,0.0,1.0,0.0,2.0,0.0,0.178759664297104,0.0,4.0,0.599188566207886,3.0,-0.219300657510757,0.131732448935509,0.0,2.0,0.0203579589724541,0.0,0.0,0.0,9.03396511077881,0.0,1.0,55.7737846374512,0.0,59.4749984741211,0.0,12.261944770813,1.39800000190735,0.0,0.0,0.0,1.89496338367462,0.587048292160034,122.285057067871,0.0,5.88603496551514,1.0,10.7127532958984,0.0,-26.8845405578613,0.0,0.0,3.95173740386963,-15.3853893280029,0.0,2.95173740386963,0.0,1.0,0.0,0.0,0.499982506036758,0.0,0.226532354950905,0.0,0.0,3.90391325950623,0.0,0.0,0.0,0.0,78.7444686889648
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,1.4012,78.1987609863281,0.0,0.0,0.0,31.3256549835205,0.0,0.0,0.0,8.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0293095912784338,0.0,0.7523393034935,0.0,0.0,-0.0118375355377793,0.0,-0.00281726010143757,0.0,0.0,1.0,0.0,0.738964915275574,0.0,0.0,0.0,0.0,0.0,0.0,0.395966619253159,0.0,6.11727333068848,6.0,49.5476608276367,0.0,0.0,0.0,60.0539894104004,0.0,2.0,0.0,0.0,0.5,20.0423049926758,0.0,0.0,1.0,0.0,0.74269026517868,0.0,0.0,0.0,0.0,0.0,18.589599609375,0.0,0.0,2.58496260643005,1.5151549577713,2.0,0.0,180.126754760742,34.8153419494629,5.58764791488647,3.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.54132223129272,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,0.0,63.0193099975586,0.0,40.5716857910156,0.0,0.0,-7.84179496765137,6.99242544174194,0.0,78.9185180664062,0.0,0.0,-4.49114608764648,0.0,0.0,0.0,0.0,3.67106771469116,0.0,5.42599678039551,11.9989070892334,2.09583687782288,0.155498325824738,1.38873016834259,1.82302176952362,0.0,0.0,6.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.639465928077698,0.0,0.0,0.70710676908493,0.0,0.0,310.705841064453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.468,0.0,0.0,2.25419640541077,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.420265972614288,43.0099983215332,0.283678025007248,-0.0812300369143486,1.24150002002716,-0.0465219989418983,0.0,2.0,0.0,2.0,0.0830138474702835,3.0,0.0,1.21876382827759,1.57000005245209,0.0,1.0,0.0,2.0,0.0,0.17565755546093,0.0,4.0,0.579734027385712,3.0,-0.196960434317589,0.112052418291569,0.0,2.0,0.0179837234318256,0.0,0.0,0.0,9.9039649963379,0.0,1.0,55.9664306640625,0.0,103.925998687744,0.0,10.8173294067383,1.73599994182587,0.0,0.0,0.0,1.7361147403717,0.58412903547287,130.579086303711,0.0,6.75603485107422,1.0,46.2580909729004,0.0,-25.2386474609375,0.0,0.0,7.65267562866211,-14.4546566009521,0.0,6.65267562866211,0.0,0.0,0.0,0.0,0.499927848577499,0.0,0.234540984034538,0.0,0.0,4.07795095443726,0.0,0.0,0.0,0.0,111.527198791504
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,6.0,1.5889,1060.87170410156,0.0,0.164266422390938,11.0,1400.87219238281,0.0,4.0,1223.33764648438,32.0,84.0,0.0,3.0,1039.58410644531,0.0,0.0,0.0,0.340355277061462,3.0,0.703666090965271,0.0,0.0,-0.151437699794769,0.096225045621395,0.0203722715377808,0.334369868040085,0.200000002980232,2.0,-0.00092504604253918,0.498537391424179,0.334931492805481,0.63245552778244,-0.124864645302296,0.0,0.0,0.0,1.22354996204376,0.0304290316998959,3.52321767807007,250.0,91.458869934082,0.0887164399027824,0.0,6.0,974.972351074219,0.0786565616726875,9.0,0.0,1.0,0.444444447755814,84.0098266601562,0.200000002980232,0.25,0.608990073204041,1.0,0.190218016505241,2.24957680702209,0.0,0.0,0.805393815040588,0.0,64.4306030273438,1.0,1.00985062122345,5.08746290206909,26.2852077484131,2.0,1.01169955730438,299.919403076172,575.186218261719,31.6477203369141,17.0,6.0,0.0,18.0,1.0,0.0,0.0,0.0,4.0,0.454462468624115,0.0541958399116993,0.0,0.0,13.4320987654321,0.800000011920929,0.0565128102898598,0.222222222222222,1.0,6.25,0.0,6.09434223175049,3.72889417360285,105.977157592773,0.0,1.0,-203.243255615234,9.4895658493042,0.0,15.9969272613525,1.0,1.0,-26.6198444366455,198.781616210938,0.0,4.0,4.0,9.2055549621582,0.0,4.78477048873901,11.8500003814697,5.3290376663208,0.175646349787712,3.93136715888977,1.32146894931793,8.1850233078003,2.61842560768127,84.0,12.2507123947144,8.36483192443848,1.0,1.76062476634979,8.16470336914062,2.93499493598938,1.08660686016083,0.0,7.34785556793213,0.0,0.503806471824646,309.598327636719,5.43359756469727,0.0,0.28986594080925,5.0,0.0,0.0,0.0,2.0,4.48246288299561,60.1683,3.52555847167969,21.0,9.61576557159424,0.0,0.0,5.0,1.85798621177673,2.0,1.31580328941345,0.0,0.410048693418503,817.059997558594,0.305227398872375,-0.786392450332642,0.232800006866455,-0.102997973561287,1.0,18.0,0.0,18.0,0.194254517555237,4.0,0.0,5.45722055435181,2.00999999046326,0.0,8.0,0.0,2.0,95.27,0.127244159579277,6.0,537.0,0.589951276779175,13.4320983886719,-0.364911317825317,1.13141012191772,0.0,6.25,0.0622521042823792,3.72889423370361,0.391009956598282,0.0,35.0678939819336,0.0,0.0,152.473007202148,0.0,222.138995170593,0.0,292.413116455078,0.681999981403351,1.0,0.0,0.0,16.0890655517578,0.376858323812485,208.460540771484,0.0,18.3141040802002,0.0,20.4033718109131,0.0,-399.7861328125,,1.0,20.4082851409912,-52.3621063232422,2.04312229156494,28.0409736633301,1.15082406997681,0.0,3.19735455513,0.0,0.446073204278946,24.4324111938477,0.114248722791672,4.20879936218262,0.0,55.4984664916992,0.0,4.0,2.0,22.5710258483887,931.722351074219
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,1.0,1.5772,405.953918457031,0.0,0.0,6.0,482.301971435547,0.0,1.0,325.175811767578,17.0,36.0,0.0,1.0,112.933876037598,1.0,0.0,0.0,0.0166525710374117,0.0,0.674494206905365,0.0,0.0,-0.00609220378100872,0.0,-0.00359802762977779,0.0833333358168602,0.0,0.0,0.00362551980651915,0.570468008518219,0.16666667163372,0.0,-0.00226157368160784,0.0,0.0,0.0,0.099626675248146,0.0,6.58421897888184,54.0,140.235366821289,0.0277777779847383,0.0,6.0,229.287628173828,0.0438152849674225,4.0,0.0,0.0,0.25,33.2813873291016,0.0,0.0,0.897829532623291,0.0,0.50722873210907,0.5,0.0,0.0,0.28322646021843,0.0,38.7876014709473,0.0,0.335636228322983,4.0,9.10693264007568,1.0,0.258594483137131,262.39208984375,156.451553344727,17.3844184875488,8.0,6.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.262891709804535,0.426539599895477,0.0,0.0,6.125,0.333333343267441,0.0,0.0,0.0,2.52,0.0,19.928783416748,1.8,46.9752311706543,0.0,0.0,-28.0090293884277,7.77341508865356,0.0,14.003077507019,1.0,2.0,-6.11316108703613,39.2895431518555,0.0,0.0,1.0,4.88675117492676,0.0,5.56436824798584,11.8500003814697,2.61004233360291,0.230979055166245,1.91413795948029,1.19723963737488,3.53277564048767,1.04212951660156,36.0,5.98312759399414,5.11154460906982,0.0,0.670121014118195,3.78769373893738,2.13083243370056,0.318447262048721,0.0,3.37694931030273,0.0,0.115408346056938,345.259307861328,2.19858479499817,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.73736357688904,35.5914,0.971404492855072,7.0,6.21826791763306,0.0,0.0,5.0,0.451184451580048,0.0,0.0,0.0,0.317662477493286,233.009994506836,0.342672973871231,-0.18940657377243,0.65310001373291,-0.0413392707705498,0.0,8.0,0.0,8.0,0.138066157698631,0.0,0.0,3.9878089427948,2.11999988555908,0.0,3.0,0.0,0.0,26.02,0.0160216111689806,7.0,61.0,0.682337522506714,6.125,-0.302459627389908,0.406844437122345,0.0,2.51999998092651,0.0452073104679585,1.79999995231628,0.102170489728451,0.0,19.4211368560791,0.0,1.51967132091522,100.90258026123,0.0,98.0839977264404,0.0,60.1632652282715,0.926999986171722,0.0,0.0,1.15470051765442,6.68515825271606,0.489764153957367,122.15673828125,0.0,9.17886257171631,0.0,8.35998821258545,0.0,-72.8360824584961,26.0200004577637,0.0,8.16618537902832,-15.8969688415527,0.741581618785858,10.3323707580566,0.577350258827209,0.0,1.09341299533844,0.0,0.137007459998131,7.33237028121948,0.208133935928345,1.02022004127502,1.0,16.1717643737793,0.0,1.0,0.0,3.33237051963806,383.967620849609
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,1.8525,194.4990234375,0.0,0.0,0.0,164.844085693359,0.0,0.0,63.4055480957031,11.0,16.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0941488593816757,0.0,0.805914878845215,0.0,0.0,-0.0215894691646099,0.0,-0.0465281717479229,0.0,0.0,1.0,0.0210432112216949,0.475867837667465,0.0,0.0,0.0,0.0,0.0,0.0,0.51439642906189,0.0,2.89848756790161,19.0,41.599235534668,0.0,0.0,0.0,124.793998718262,0.0,3.0,0.0,0.0,0.333333343267441,31.8412666320801,0.0,0.0,1.0,0.0,0.449470728635788,0.0,0.0,0.0,0.524890661239624,0.0,25.2399997711182,0.0,0.0,3.32192802429199,3.05593228340149,2.0,0.0,184.479629516602,70.3260879516602,8.44441223144531,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.462910056114197,2.25330114364624,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,30.8166656494141,4.0,46.773323059082,0.0,0.0,-17.8306140899658,8.06100273132324,0.0,34.9701538085938,0.0,0.0,-7.65919399261475,0.0,0.0,1.0,0.0,4.55224370956421,0.0,5.41362619400024,11.9986352920532,2.44203591346741,0.19796684384346,1.98872208595276,1.2691912651062,0.0,0.98780071735382,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,0.818472683429718,0.0,0.0,1.80209517478943,0.0,0.0,327.360015869141,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.035,0.0,2.0,3.30974197387695,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.436462551355362,80.0199966430664,0.247291997075081,-0.166385337710381,1.50109994411469,-0.0714713260531425,0.0,4.0,0.0,4.0,0.113158449530602,5.0,0.0,1.97687292098999,1.57000005245209,0.0,2.0,0.0,3.0,0.0,0.155418887734413,0.0,18.0,0.563537418842316,5.0,-0.213894069194794,0.214827984571457,0.0,2.25,0.025795491412282,4.0,0.0,0.0,13.64075756073,0.0,0.5,60.3912506103516,0.0,106.938997268677,0.0,23.0219497680664,2.03699994087219,0.0,0.0,1.0,2.76436305046082,0.363533496856689,142.880386352539,0.0,7.39924192428589,2.0,20.4255065917969,0.0,-54.4679069519043,0.0,0.0,7.90347480773926,-23.3968544006348,0.40824830532074,9.85521221160889,0.40824830532074,2.0,0.0,0.0,0.429789960384369,11.6644906997681,0.199925646185875,0.0,0.0,7.19797611236572,0.0,0.0,1.0,0.0,218.053359985352
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.0,2.6433,916.785034179688,0.0,0.0,12.0,1170.47814941406,0.0,2.0,1003.67889404297,27.0,74.0,0.0,2.0,689.641540527344,0.0,0.0,0.0,0.147786676883698,0.0,0.856149554252625,0.0,0.0,-0.058946006000042,0.0,-0.0125560788437724,0.16666667163372,0.0,0.0,-0.00412372127175331,0.564044415950775,0.284517794847488,0.0,-0.0540310516953468,0.0,0.0,0.0,0.804634392261505,0.0,3.06204009056091,240.0,151.951812744141,0.0555555559694767,0.0,12.0,540.239013671875,0.054755475372076,10.0,0.100000001490116,0.0,0.5,45.9226875305176,0.0,0.0,0.870660066604614,0.0,0.258128225803375,1.53261888027191,0.0,0.0,0.447398453950882,0.0,69.2856979370117,0.0,0.456324309110641,4.90689039230347,27.0367107391357,0.0,0.496450453996658,300.979400634766,361.329528808594,24.8686466217041,15.0,12.0,0.0,16.0,0.0,,0.0,0.0,2.0,0.328532844781876,0.402336478233337,0.0,0.0,11.484375,1.0,0.0,0.125,1.0,5.36507936507936,0.0,3.51387310028076,3.5,67.0634536743164,0.0,0.0,-80.5105133056641,8.46330738067627,0.0,15.9949188232422,0.0,4.0,-9.47446537017822,58.2038764953613,0.0,2.0,2.0,8.1817512512207,0.0,5.53635358810425,11.8500003814697,4.62833309173584,0.374327450990677,3.24013328552246,1.58615863323212,8.69190216064453,1.99590170383453,74.0,10.6733617782593,12.3619976043701,0.0,1.20782077312469,7.23718357086182,1.4764096736908,0.82675552368164,0.0,6.48749780654907,0.0,0.312006711959839,391.803100585938,4.93752384185791,0.0,0.158763229846954,8.0,0.0,0.0,0.0,0.0,3.60103964805603,61.7828,3.21497464179993,18.0,13.6130218505859,0.0,0.0,12.0,1.65425360202789,0.0,1.06531405448914,0.0,0.331167280673981,574.030029296875,0.108455687761307,-0.397570431232452,-0.634299993515015,-0.0467860288918018,0.0,16.0,0.0,16.0,0.114693038165569,0.0,0.0,11.3319778442383,2.45000004768372,0.0,9.0,0.0,0.0,61.27,0.0591076985001564,15.0,404.0,0.668832719326019,11.484375,-0.310138016939163,0.802942037582397,0.0,5.36507940292358,0.0552628003060818,3.5,0.129339948296547,0.0,32.1235160827637,0.0,0.0,135.442825317383,0.0,188.144995689392,0.0,162.600814819336,0.757000029087067,0.0,0.0,0.0,11.1910648345947,0.515524923801422,149.027587890625,0.0,13.7144842147827,0.0,16.4944458007812,,-178.909469604492,61.2700004577637,0.0,16.9965553283691,-21.0540409088135,1.62954914569855,22.9931087493896,0.98559856414795,0.0,1.96420383453369,0.0,0.506589293479919,19.9931087493896,0.103372484445572,2.76322031021118,2.0,54.1117820739746,0.0,3.0,0.0,12.9965543746948,824.628967285156
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.0,1.4991,348.501861572266,,0.0,6.0,390.894561767578,0.0,1.0,269.435028076172,14.0,34.0,0.0,0.0,87.0330123901367,0.0,,0.0,0.137378633022308,0.0,0.582726895809174,0.0,0.0,-0.0562431924045086,0.0,-0.0104927495121956,0.102062076330185,0.0,0.0,-0.00188819470349699,0.51488184928894,0.0721687823534012,0.0,-6.42385784885846e-05,0.0,0.0,0.0,1.02711589988758e-06,0.0,11.4459781646729,60.0,46.5492248535156,0.0320750139653683,,6.0,210.0673828125,0.0185185186564922,5.0,0.0,0.0,0.400000005960464,37.8697624206543,0.0,0.0,0.86802726984024,0.0,0.507710754871368,0.0,0.0,0.0,0.150394827127457,0.0,36.029598236084,1.0,0.14158596098423,4.0,6.27690696716309,0.0,0.100263215601444,202.599090576172,118.666069030762,17.3356761932373,8.0,6.0,1.0,8.0,0.0,,0.0,,1.0,0.096225045621395,1.03103721141815,,0.0,6.125,0.666666686534882,0.0,0.125,,3.11111111111111,0.0,24.0308990478516,1.8,55.9671173095703,,,-32.7809867858887,7.6498818397522,0.0,15.9949159622192,1.0,1.0,-7.36452865600586,47.3318748474121,0.0,1.0,0.0,4.37234973907471,,3.79509139060974,11.8500003814697,2.43506097793579,0.228938072919846,1.5285347700119,1.19581747055054,7.73231601715088,0.935655236244202,34.0,5.81999111175537,3.96540641784668,,0.531606316566467,3.9318516254425,1.88480806350708,0.301961034536362,0.0,2.91228413581848,0.0,0.0632261782884598,311.317077636719,2.30209517478943,,0.0151203069835901,5.0,0.0,,0.0,,1.59538793563843,31.8295,1.10517168045044,7.0,5.21506929397583,0.0,,5.0,0.348461717367172,0.0,0.144337564706802,,0.435104757547379,140.009994506836,0.361415714025497,-0.25484898686409,1.01540005207062,-0.0572540014982224,0.0,8.0,0.0,8.0,0.149764657020569,2.0,0.0,3.33026027679443,2.11999988555908,0.0,4.0,,0.0,17.07,1.96951518205424e-07,8.0,64.0,0.564895272254944,6.125,-0.29739835858345,0.33086970448494,0.0,3.11111116409302,0.0483360588550568,1.79999995231628,0.131972715258598,0.0,17.1227588653564,0.0,0.0,72.6619491577148,,100.0759973526,0.0,42.5594596862793,1.06299996376038,0.0,,0.0,6.2174220085144,0.513889670372009,156.049865722656,0.0,7.51724195480347,0.0,8.77446937561035,,-91.4013214111328,17.0699996948242,,8.33209228515625,-20.5340881347656,0.492799282073975,9.33209228515625,0.20412415266037,,0.594861328601837,0.0,0.167045935988426,7.66418409347534,0.255588263273239,0.492799282073975,,11.491982460022,0.0,1.0,0.0,3.66418385505676,330.808288574219
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,0.0,5.3777,3260.67407226562,0.0,2.76735877990723,0.0,5771.8095703125,1.0288861989975,0.0,6208.05517578125,26.0,108.0,0.0,0.0,3377.541015625,0.0,0.0,0.0,0.390820860862732,0.0,0.610240042209625,0.0,1.0,-0.0220521669834852,0.0777510553598404,-0.0826779454946518,0.592065513134003,0.0,2.0,-0.167060121893883,0.472622364759445,2.1923816204071,0.0,-0.0659949108958244,0.0,0.0,0.0,1.63472855091095,0.0729166641831398,0.0,166.0,-222.827499389648,0.590085685253143,0.0,0.0,681.681701660156,2.27311015129089,6.0,0.0,1.0,0.5,63.0457305908203,0.0,0.0,1.0,0.0,0.124163895845413,1.65096366405487,0.0,7.30836629867554,10.8987169265747,0.0,80.5724029541016,1.0,20.5641345977783,5.16992521286011,15.951286315918,2.0,33.6108856201172,134.128295898438,186.185638427734,7.3675422668457,18.0,0.0,0.0,19.0,0.0,0.0,1.0,0.0,2.0,2.90192461013794,25.481294631958,0.0,0.386877715587616,14.409972299169,1.0,3.15329337120056,0.105263157894737,0.0,3.55265306122449,1.23279058933258,6.32437372207642,1.03198065036281,175.295318603516,0.0,0.0,-243.330230712891,16.3920059204102,0.0,34.9759330749512,1.0,0.0,-27.3426723480225,0.0,2.0,2.0,0.0,14.84716796875,0.0,7.2653751373291,11.9985313415527,8.40200519561768,0.0932164937257767,8.62400817871094,1.29697966575623,0.5,9.730149269104,108.0,14.1462640762329,2.0800838470459,0.0,7.54607057571411,8.09140491485596,2.19354057312012,4.97209644317627,0.0,8.27232646942139,3.88393425941467,2.70948314666748,491.084106445312,9.27611351013184,0.0,1.09570550918579,0.0,0.0,0.0,0.0,0.0,7.34913206100464,83.9,4.77207469940186,49.0,7.05830430984497,0.0,0.0,0.0,2.62109088897705,3.0,1.09735727310181,0.0,0.72687304019928,423.079986572266,0.310774445533752,-1.00898408889771,5.04790019989014,-0.11337810754776,0.0,19.0,0.0,19.0,0.257467210292816,1.0,0.0,3.23003506660461,1.67999994754791,0.0,5.0,0.0,0.0,0.0,0.23160357773304,2.0,453.0,0.273126929998398,14.4099721908569,-0.173353880643845,0.379131853580475,4.0,3.55265307426453,0.0150026073679328,1.03198063373566,0.0,0.0,40.3743438720703,0.0,0.666666686534882,65.868278503418,0.0,403.733989715576,0.0,91.4328079223633,4.52099990844727,0.0,0.0,1.31037068367004,3.61808300018311,0.38810271024704,356.955810546875,1.63299322128296,12.105655670166,8.0,79.7020263671875,0.0,-495.496032714844,0.0,0.0,34.613899230957,-55.6781883239746,10.0675249099731,73.9405517578125,2.72565174102783,8.0,19.2049903869629,4.24264049530029,0.436254531145096,159.589660644531,0.163230746984482,30.7532939910889,0.0,34.5919914245605,0.352670907974243,0.0,2.0,155.065765380859,2494.16967773438
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,3.0,4.0633,2669.4462890625,0.0,1.04595506191254,0.0,4226.59521484375,0.344375193119049,3.0,4607.99462890625,53.0,144.0,0.0,0.0,3850.37182617188,2.0,0.0,0.0,0.396180242300034,0.0,0.80589747428894,0.0,1.0,-0.198549151420593,0.0721687823534012,0.0211812630295753,0.438638031482697,0.0833333358168602,8.0,-0.00518210418522358,0.488746106624603,1.03485023975372,0.447213590145111,-0.00952187739312649,0.0,0.0,0.0,1.6212033033371,0.0721687823534012,0.439899384975433,489.0,337.484069824219,0.368305385112762,0.0,0.0,967.352416992188,0.773914039134979,12.0,0.0,3.0,0.5,48.0374755859375,0.0,0.0,0.869285106658936,0.0,0.189779549837112,6.9050555229187,1.0,4.10267496109009,4.65889692306519,0.0,93.5656967163086,1.0,8.05725002288818,5.64385604858398,51.1689262390137,2.0,11.0749111175537,479.180633544922,746.583251953125,20.651346206665,25.0,0.0,1.0,28.0,0.0,0.0,0.0,0.0,2.0,1.70344305038452,1.76757025718689,0.0,0.138146460056305,18.3673469387755,1.0,0.741975128650665,0.0714285714285714,1.0,6.55785123966942,0.189127415418625,0.643160045146942,2.74934911242604,87.9761734008789,0.0,0.0,-137.070510864258,12.5465898513794,0.0,16.0061473846436,1.0,0.0,-17.0034236907959,81.1579132080078,5.0,2.0,0.0,15.3457002639771,0.0,4.34051609039307,11.988395690918,9.80707931518555,0.259265542030334,8.86342430114746,1.4045205116272,12.3649597167969,7.97078561782837,144.0,17.8196258544922,22.7578048706055,0.0,6.85861444473267,11.8996143341064,3.05301475524902,5.46986627578735,0.0,11.5803823471069,6.78693008422852,3.94029355049133,539.719299316406,10.2274761199951,0.0,3.02327656745911,0.0,1.0,0.0,9.0,0.0,9.15804767608643,95.423,7.57977485656738,51.0,14.56236743927,1.0,0.0,2.0,5.46999931335449,8.0,4.35731554031372,2.0,0.228219956159592,2536.03002929688,0.209650978446007,-0.355576127767563,1.32949995994568,-0.0441087670624256,0.0,28.0,1.0,28.0,0.333123087882996,4.0,0.0,9.8881492614746,3.54999995231628,0.0,11.0,0.0,2.0,43.37,0.111328281462193,4.0,1358.0,0.771780073642731,18.3673477172852,-0.340099722146988,1.20246529579163,2.0,6.55785131454468,0.0332615599036217,2.74934911727905,0.130714923143387,0.646330416202545,59.7962036132812,0.0,6.04276371002197,297.512359619141,0.0,312.238991737366,0.0,463.536560058594,3.98399996757507,0.0,0.0,4.04875373840332,12.8219499588013,0.515922963619232,141.696563720703,2.62074136734009,34.4417953491211,0.0,27.3234062194824,0.0,-220.769119262695,43.3699989318848,0.0,29.3283672332764,-27.3861293792725,6.49194860458374,47.0991134643555,2.56876659393311,0.0,11.8096294403076,1.0,0.399851411581039,53.6567344665527,0.166522175073624,16.9324474334717,0.0,114.67325592041,0.190450415015221,3.0,4.0,49.3246421813965,2135.21484375
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,4.0,1.4234,654.817016601562,0.0,0.0,6.0,804.480102539062,0.0,2.0,685.703125,21.0,50.0,0.0,2.0,479.592437744141,1.0,0.0,0.0,0.214425042271614,2.0,0.727985620498657,0.0,0.0,-0.158298835158348,0.0,0.106770150363445,0.0680413842201233,0.0,2.0,-0.0777667835354805,0.603919804096222,0.184195280075073,0.0,0.0244564302265644,0.0,0.0,0.0,0.42350560426712,0.0,4.96738719940186,103.0,105.769760131836,0.0144337564706802,0.0,6.0,379.62744140625,0.0360260978341103,6.0,0.0,0.0,0.5,41.4860191345215,0.0,0.0,0.814275979995728,1.0,0.344647526741028,1.5,0.0,0.0,0.347735911607742,0.0,45.2159996032715,1.0,0.562226474285126,4.45943164825439,17.4812755584717,1.0,0.506179809570312,242.731491088867,242.689437866211,15.7169313430786,11.0,6.0,0.0,11.0,1.0,0.0,0.0,1.0,2.0,0.283186197280884,0.132860243320465,0.0,0.0,9.09090909090909,1.0,0.0,0.181818181818182,0.0,4.13265306122449,0.0,12.4947118759155,2.84444444444444,52.0034408569336,0.0,0.0,-51.9944343566895,9.25635623931885,0.0,31.972677230835,0.0,3.0,-9.784348487854,70.5181579589844,0.0,2.0,1.0,7.17484521865845,0.0,5.03663396835327,11.9984836578369,3.92686486244202,0.266148686408997,2.66748070716858,1.23376405239105,1.65096366405487,1.46000862121582,50.0,8.26758480072021,4.24583578109741,0.0,1.08458745479584,5.21954536437988,2.31087398529053,0.531938850879669,0.0,4.57215070724487,0.0,0.323128581047058,309.175048828125,2.9730658531189,2.0,0.0703119933605194,1.0,0.0,0.0,1.0,1.0,2.75758361816406,44.9438,1.56730246543884,12.0,8.76960849761963,0.0,0.0,2.0,1.09929239749908,2.0,0.260491460561752,0.0,0.360716819763184,331.040008544922,0.263509333133698,-0.360654324293137,0.364499986171722,-0.0678681805729866,0.0,11.0,0.0,11.0,0.224180117249489,3.0,0.0,6.03522920608521,1.78999996185303,0.0,5.0,0.0,3.0,84.81,0.0482924170792103,7.0,158.0,0.639283180236816,9.09090900421143,-0.344624102115631,0.639172434806824,0.0,4.13265323638916,0.0413937643170357,2.84444451332092,0.185724049806595,0.0,24.8899307250977,0.0,1.5,92.1635055541992,0.0,160.156998634338,0.5,92.1475372314453,0.88400000333786,0.0,0.0,0.711378633975983,5.96761226654053,0.328689247369766,136.961730957031,0.0,15.8520698547363,0.0,18.6221981048584,0.0,-136.938003540039,84.8099975585938,0.0,13.666618347168,-25.7690887451172,1.04670643806458,19.9710292816162,0.78147441148758,0.0,2.01430463790894,0.0,0.301155000925064,16.5023097991943,0.219496220350266,2.10376572608948,0.0,32.1573715209961,0.0,4.0,0.0,17.113899230957,607.968994140625
+InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,4.0,8.7935,1483.76110839844,0.0,0.0,0.0,1694.02905273438,0.0,4.0,1778.60876464844,80.0,122.0,0.0,0.0,1780.41394042969,6.0,0.0,0.0,0.549830913543701,0.0,0.872482061386108,0.0,0.0,-0.580230355262756,0.0,0.586362659931183,0.0,0.0,15.0,-0.315349072217941,0.413721889257431,0.0,1.5,0.00892642792314291,0.0,0.0,0.0,2.45271563529968,0.0,0.561135411262512,588.0,557.4228515625,0.0,0.0,0.0,1642.21325683594,0.0,14.0,0.0,0.0,0.5,37.052562713623,0.0,0.0,0.912947356700897,0.0,0.132349222898483,0.5,0.0,0.0,1.58600425720215,0.0,108.505699157715,0.0,1.67810106277466,5.85798120498657,143.592010498047,9.0,1.647620677948,662.591796875,1417.26062011719,18.8513164520264,29.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,21.0,0.795037984848022,6.2480001449585,1.0,0.0186432246118784,29.0,1.0,0.0,0.75,3.0,18.7438016528926,0.0,0.968672931194305,14.6049382716049,80.7445983886719,0.0,0.0,-172.709854125977,8.89439105987549,0.0,30.973762512207,0.0,0.0,-13.9742031097412,66.8356018066406,3.0,21.0,0.0,20.64280128479,0.0,3.95668864250183,11.8900003433228,12.8788938522339,0.23888698220253,9.0019006729126,1.24472665786743,18.7768611907959,6.38438177108765,122.0,21.9599723815918,10.8426628112793,0.0,3.74768924713135,13.9775352478027,5.8552188873291,2.65587759017944,0.0,10.6761922836304,0.0,1.55447995662689,700.925170898438,8.09824562072754,0.0,0.656019508838654,0.0,0.0,0.0,18.0,0.0,5.16891288757324,125.3805,4.03932762145996,36.0,23.8630428314209,0.0,0.0,0.0,2.89155602455139,12.0,1.39893853664398,1.0,0.136981412768364,5429.0498046875,0.245367661118507,-0.292998433113098,-2.49959993362427,-0.0237069260329008,0.0,28.0,0.0,28.0,0.453969925642014,29.0,2.0,15.5551080703735,3.54999995231628,1.5,13.0,0.0,7.0,54.57,0.102783024311066,5.0,2560.0,0.863018572330475,29.0,-0.284090340137482,1.84596645832062,0.0,18.7438011169434,0.0245536342263222,14.6049385070801,0.0870526358485222,1.4439857006073,83.0844421386719,0.0,13.7463846206665,508.711975097656,0.0,383.233991622925,0.0,1088.11706542969,9.37199974060059,0.0,0.0,2.95388913154602,14.4733018875122,0.450123757123947,105.168952941895,0.0,69.9395599365234,0.0,37.748291015625,0.0,-224.952697753906,54.5699996948242,0.0,38.7372817993164,-18.2012462615967,2.914057970047,43.3796081542969,1.5391491651535,0.0,3.53894805908203,0.0,0.380880981683731,45.7178993225098,0.212210521101952,3.84908771514893,0.0,390.844848632812,0.176776692271233,4.0,3.0,50.454418182373,1430.32177734375
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,2.0,1.7617,372.921264648438,0.0,0.0,0.0,387.230529785156,0.0,2.0,304.986999511719,24.0,38.0,0.0,0.0,274.275939941406,2.0,0.0,0.0,0.273057341575623,0.0,0.709622085094452,0.0,0.0,-0.176942571997643,0.0,0.0732554718852043,0.0,0.0,2.0,-0.0329196527600288,0.476847529411316,0.0,0.5,-0.000557592196855694,0.0,0.0,0.0,0.718576014041901,0.0,1.02826404571533,96.0,188.068542480469,0.0,0.0,0.0,365.922241210938,0.0,7.0,0.0,1.0,0.428571432828903,31.2176036834717,0.0,0.0,0.867317736148834,0.0,0.343967795372009,0.5,0.0,0.0,0.279811501502991,0.0,39.9681015014648,2.0,0.282820582389832,4.32192802429199,13.6370086669922,3.0,0.171958014369011,296.094268798828,268.107208251953,12.6512336730957,10.0,0.0,1.0,9.0,0.0,0.0,1.0,0.0,5.0,0.467173844575882,1.52695453166962,0.0,0.0,10.0,0.75,0.0,0.555555555555556,1.0,5.76,0.0,3.75179624557495,7.0,43.655345916748,0.0,0.0,-39.5290107727051,7.50366020202637,0.0,15.9959182739258,0.0,0.0,-7.50304126739502,53.6195411682129,1.0,5.0,0.0,6.59251737594604,0.0,4.29299449920654,11.8900003433228,3.42992234230042,0.31595566868782,2.5696587562561,1.37772583961487,1.31037068367004,0.937087059020996,38.0,7.98312759399414,2.70160007476807,0.0,0.544130742549896,4.66390228271484,1.31312370300293,0.217594742774963,0.0,3.87694931030273,0.0,0.0920976400375366,350.500427246094,1.9242502450943,0.0,0.0481125228106976,0.0,0.0,0.0,3.0,0.0,1.47517478466034,40.611,0.667497277259827,8.0,8.27938938140869,0.0,0.0,1.0,0.25,1.0,0.16666667163372,1.0,0.267310976982117,439.019989013672,0.158601507544518,-0.242044553160667,1.23570001125336,-0.0459427200257778,0.0,9.0,0.0,9.0,0.262033939361572,10.0,0.0,6.24768972396851,2.11999988555908,0.0,6.0,0.0,4.0,26.3,0.0867909416556358,3.0,142.0,0.732689023017883,10.0,-0.311501413583755,0.663434684276581,0.0,5.76000022888184,0.0313056372106075,7.0,0.132682234048843,0.650697648525238,25.0191020965576,0.0,2.80534768104553,119.657600402832,0.0,128.085996627808,0.0,108.347473144531,2.18600010871887,0.0,0.0,2.44948983192444,5.11261606216431,0.445628792047501,108.02571105957,0.0,18.178897857666,0.0,11.5489377975464,0.0,-97.815040588379,26.2999992370605,0.0,9.99627590179443,-18.566370010376,0.606493055820465,11.7707452774048,0.696923434734344,0.0,0.997890949249268,0.0,0.455249458551407,9.32836818695068,0.289350479841232,0.747890949249268,0.0,27.8115882873535,0.0,2.0,1.0,9.66045951843262,383.222290039062
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,5.5064,3153.40771484375,0.0,4.02630805969238,0.0,5710.5244140625,1.71201908588409,0.0,5907.18359375,26.0,108.0,0.0,0.0,2676.76049804688,2.0,0.0,0.0,0.346211612224579,0.0,0.503619909286499,0.0,1.0,-0.0114130768924952,0.0777510553598404,-0.165572255849838,0.601175129413605,0.0,0.0,-0.179445207118988,0.493541717529297,2.29086518287659,0.0,0.184580013155937,0.0,0.0,0.0,1.74458718299866,0.0721687823534012,0.0,140.0,-178.830291748047,0.594636619091034,0.0,0.0,545.102355957031,2.39115405082703,5.0,0.0,1.0,0.400000005960464,47.7755928039551,0.0,0.0,1.0,0.0,0.130952432751656,0.5,0.0,6.33538293838501,13.6429405212402,0.0,76.4124984741211,1.0,23.1522674560547,5.08746290206909,15.5398683547974,2.0,39.0488357543945,127.93180847168,160.425354003906,4.68567705154419,17.0,0.0,0.0,18.0,0.0,0.0,1.0,0.0,0.0,3.93717741966248,27.1816253662109,0.0,0.610091984272003,13.4320987654321,0.666666686534882,4.80915307998657,0.0,0.0,2.77777777777778,2.17754030227661,6.08212614059448,0.871111111111111,133.347610473633,0.0,0.0,-167.216735839844,15.9030141830444,0.0,34.9749450683594,1.0,0.0,-18.7309246063232,0.0,2.0,0.0,0.0,14.2217111587524,0.0,8.44173526763916,11.9985313415527,7.48723745346069,0.0821661129593849,9.32194328308105,1.30853629112244,0.0,9.7920207977295,108.0,13.6547002792358,0.0,0.0,6.67425060272217,7.30940103530884,2.11599469184875,4.2209939956665,0.0,8.90010547637939,0.0,2.21372103691101,434.693908691406,9.29364204406738,0.0,0.772060513496399,0.0,0.0,0.0,2.0,0.0,6.48378610610962,78.604,4.19591283798218,48.0,6.9296350479126,0.0,0.0,0.0,2.22816467285156,3.0,0.801135063171387,0.0,0.705696821212769,457.070007324219,0.305354416370392,-0.884937584400177,5.21360015869141,-0.0991270318627357,0.0,18.0,0.0,18.0,0.272349834442139,0.0,0.0,3.06905341148376,1.78999996185303,0.0,4.0,0.0,0.0,0.0,0.251757442951202,2.0,376.0,0.294303208589554,13.4320983886719,-0.16488279402256,0.36905363202095,5.0,2.77777767181396,0.0107792569324374,0.87111109495163,0.0,1.14471423625946,38.8611373901367,0.0,0.0,55.6111755371094,0.0,368.280990600586,0.0,69.7359237670898,4.35300016403198,0.0,0.0,2.7494592666626,2.03683519363403,0.395676881074905,306.762084960938,6.08914184570312,12.778862953186,7.0,70.9892730712891,0.0,-384.676971435547,0.0,0.0,31.6621608734131,-43.089916229248,12.2385129928589,82.653305053711,3.64054441452026,7.0,21.0043907165527,6.33538293838501,0.419317692518234,173.920974731445,0.19543331861496,35.2167282104492,0.0,33.7990264892578,0.549839675426483,0.0,1.0,128.642578125,2390.52758789062
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,5.6828,3269.501953125,0.0,2.54480147361755,0.0,5767.56982421875,0.863365292549133,0.0,5729.45654296875,24.0,114.0,0.0,0.0,3299.20776367188,0.0,0.0,0.0,0.342368513345718,0.0,0.662005066871643,0.0,0.0,-0.0140093760564923,0.161900758743286,-0.11138341575861,0.829890787601471,0.0,1.0,-0.0686454325914383,0.460998296737671,2.45943522453308,0.0,-0.0426623672246933,0.0,0.0,0.0,1.54405128955841,0.151484087109566,0.216468155384064,192.0,-314.542266845703,0.810432255268097,0.0,0.0,651.984375,2.47151970863342,6.0,0.0,2.0,0.333333343267441,70.7510986328125,0.0,0.0,0.997916162014008,0.0,0.13970097899437,7.24288654327393,0.0,9.23172378540039,10.2446041107178,0.0,78.1775970458984,0.0,17.654426574707,5.16992521286011,14.5811643600464,0.0,29.7396392822266,114.382637023926,137.262390136719,7.93615007400513,18.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,2.99182367324829,17.9996547698975,0.0,0.324377715587616,13.005,0.5,2.90385413169861,0.0,0.0,3.17896274653031,1.03492033481598,7.50432395935059,0.998959417273673,233.038146972656,0.0,0.0,-279.65234375,15.8327598571777,0.0,34.9759330749512,0.0,0.0,-34.1278381347656,1.13215148448944,4.0,0.0,0.0,14.5876550674438,0.0,7.26024341583252,11.9985313415527,8.35483455657959,0.111516676843166,9.29447555541992,1.24836981296539,0.0,9.79196166992188,114.0,13.6712083816528,3.14734530448914,0.0,7.46047782897949,8.11393165588379,1.97593402862549,5.9508228302002,0.0,8.97211360931396,1.14471423625946,4.23353624343872,542.175415039062,9.32112979888916,0.0,2.29388308525085,0.0,0.0,0.0,0.0,0.0,7.34281063079834,81.216,5.83734703063965,45.0,6.79562997817993,0.0,0.0,2.0,4.10719728469849,4.0,2.28477692604065,0.0,0.789469838142395,370.079986572266,0.290765374898911,-0.947386026382446,4.24259996414185,-0.115615822374821,0.0,20.0,0.0,20.0,0.260149985551834,0.0,0.0,3.27564477920532,1.67999994754791,0.0,5.0,0.0,0.0,0.0,0.227212384343147,2.0,459.0,0.210530176758766,13.0050001144409,-0.16848136484623,0.252642154693604,3.0,3.17896270751953,0.014607104472816,0.998959422111511,0.00208381307311356,0.0,39.0407562255859,0.0,0.0,62.1449508666992,0.0,403.733989715576,0.0,74.5756912231445,4.35500001907349,0.0,0.0,0.0,4.31177043914795,0.433319211006165,428.924926757812,0.0,9.9192419052124,8.0,79.7020263671875,0.0,-514.721984863281,0.0,0.0,35.613899230957,-62.8149490356445,9.36445236206055,79.8440246582031,2.80291223526001,8.0,16.4300899505615,2.38110160827637,0.354052275419235,159.398941040039,0.191200703382492,27.4662532806396,0.0,31.3706016540527,0.291666656732559,0.0,4.0,124.881561279297,2474.07348632812
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,3.3211,1051.55212402344,0.0,0.191638320684433,15.0,1504.48901367188,0.0,1.0,1288.29895019531,22.0,72.0,0.0,1.0,814.577087402344,0.0,0.0,0.0,0.0349450334906578,1.0,0.702464640140533,0.0,0.0,-0.0155909238383174,0.078567422926426,-0.00349104357883334,0.388888895511627,0.0,0.0,0.00125647673849016,0.553496599197388,0.606913268566132,0.0,0.000321125175105408,0.0,4.0,0.0,0.00634643761441112,0.03125,4.14400482177734,144.0,123.607727050781,0.127724334597588,1.0,15.0,256.268188476562,0.159722223877907,6.0,0.0,0.0,0.333333343267441,24.737491607666,0.0,0.0,0.969656229019165,0.0,0.372646331787109,4.24264049530029,0.0,0.0,0.705341815948486,0.0,61.4267997741699,0.0,1.06618571281433,4.70043992996216,16.684986114502,0.0,1.20681965351105,247.193145751953,170.850601196289,15.7576704025269,13.0,13.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,0.288675129413605,1.21352255344391,0.0,0.0,8.32,0.5,0.0625,0.0,0.0,3.29251700680272,0.0,4.19257974624634,1.33333333333333,45.8228187561035,0.0,0.0,-31.6710109710693,9.76390075683594,0.0,14.003080368042,2.0,0.0,-3.32952499389648,11.250828742981,0.0,0.0,1.0,7.11880207061768,0.0,6.99253129959106,11.8500003814697,4.404700756073,0.304942667484283,3.21616744995117,1.17360424995422,9.71420001983643,2.41363930702209,72.0,8.67336177825928,13.1604700088501,0.0,1.79905605316162,6.44948959350586,2.41423940658569,1.23806965351105,0.0,5.65248489379883,0.0,0.638793885707855,359.527709960938,5.09118461608887,0.0,0.383959472179413,8.0,0.0,0.0,0.0,0.0,4.57416725158691,55.8047,3.82056403160095,19.0,9.30720996856689,0.0,0.0,10.0,2.41376352310181,0.0,1.75953793525696,0.0,0.333313256502151,420.010009765625,0.259394556283951,-0.230373606085777,1.10160005092621,-0.0242188256233931,0.0,15.0,0.0,15.0,0.127198740839958,0.0,0.0,6.88662338256836,2.67000007629395,0.0,5.0,0.0,0.0,15.79,0.000681884062942117,13.0,219.0,0.666686713695526,8.31999969482422,-0.257607638835907,0.460788816213608,0.0,3.2925169467926,0.0424988716840744,1.33333337306976,0.0303437951952219,0.0,28.2211360931396,0.0,0.0,91.6539154052734,0.0,158.138996124268,0.0,63.3477401733398,2.02699995040894,0.0,0.0,0.0,5.84260606765747,0.535627067089081,123.585411071777,0.0,10.4988632202148,0.0,13.3599882125854,0.0,-85.4175872802734,12.8900003433228,0.0,15.3323707580566,-8.97982120513916,1.78323984146118,21.6647415161133,0.605498850345612,0.0,3.26907587051392,0.0,0.0844806358218193,19.6647415161133,0.193317487835884,4.51325750350952,0.0,26.0977115631104,0.0,0.0,0.0,13.3323707580566,878.610046386719
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,1.0,3.6364,1062.22778320312,0.0,0.117851130664349,12.0,1370.27905273438,0.0,0.0,1231.93395996094,26.0,74.0,0.0,1.0,899.49658203125,0.0,0.0,0.0,0.0822494700551033,1.0,0.650692820549011,0.0,0.0,-0.0272793807089329,0.0,0.00399232190102339,0.170103460550308,0.0,1.0,-0.00656332075595856,0.572989583015442,0.256364077329636,0.0,-0.0393070951104164,0.0,0.0,0.0,0.93779307603836,0.0,7.4566388130188,202.0,64.1117630004883,0.0561312772333622,0.0,12.0,411.946685791016,0.0777263268828392,8.0,0.0,0.0,0.5,40.19580078125,0.0,0.0,0.885403454303741,1.0,0.381714940071106,2.62074136734009,0.0,0.0,0.725418746471405,0.0,70.3940963745117,0.0,0.890861690044403,4.90689039230347,25.2752380371094,0.0,1.0321387052536,250.389389038086,236.214492797852,19.7961139678955,15.0,12.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.473445147275925,7.16847085952759,0.0,0.0,11.484375,1.0,0.0263523142784834,0.125,0.0,5.36507936507936,0.0,6.7725133895874,3.2256,81.3412933349609,0.0,0.0,-76.7364501953125,9.8032293319702,0.0,34.9688529968262,2.0,4.0,-8.90786933898926,50.0405235290527,0.0,2.0,1.0,8.90701580047607,0.0,5.42532920837402,11.8500003814697,5.14637756347656,0.251285225152969,3.87184524536133,1.40214169025421,11.5276460647583,2.51403856277466,74.0,10.6733617782593,13.483832359314,0.0,1.70614719390869,7.25402021408081,2.4393937587738,1.16762638092041,0.0,6.39532566070557,0.0,0.562440574169159,386.626495361328,4.98549175262451,0.0,0.275334179401398,8.0,0.0,0.0,0.0,1.0,3.82962346076965,62.3648,3.25173473358154,19.0,10.1839151382446,0.0,0.0,10.0,1.65715873241425,1.0,0.965872406959534,0.0,0.426589637994766,519.02001953125,0.239533975720406,-0.402439802885056,2.6774001121521,-0.0467168018221855,0.0,16.0,0.0,16.0,0.0903838500380516,0.0,0.0,6.80672836303711,2.67000007629395,0.0,7.0,0.0,0.0,20.23,0.0920857191085815,7.0,378.0,0.573410332202911,11.484375,-0.360145390033722,0.540948808193207,0.0,5.36507940292358,0.0453345775604248,3.22560000419617,0.114596530795097,0.0,33.1967239379883,0.0,0.0,109.336784362793,0.0,207.594994544983,0.0,103.147079467773,3.03699994087219,0.0,0.0,0.0,8.6443099975586,0.46923953294754,186.277618408203,0.0,12.4452772140503,1.0,23.4872226715088,0.0,-175.732192993164,20.2299995422363,0.0,18.2838287353516,-20.3996849060059,1.7542849779129,25.5676593780518,0.89516818523407,1.0,2.36615443229675,0.0,0.359912604093552,23.8997497558594,0.230868622660637,3.46964645385742,0.0,51.0305404663086,0.0,1.0,0.0,18.5676593780518,944.14599609375
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.0,1.5858,535.8583984375,0.0,0.117851130664349,6.0,677.41455078125,0.0,1.0,567.162963867188,21.0,46.0,0.0,1.0,275.319580078125,2.0,0.0,0.0,0.1712396889925,0.0,0.765669405460358,0.0,0.0,-0.0904800891876221,0.0,-0.0292728636413813,0.0680413842201233,0.0,0.0,0.0512384288012981,0.517320811748505,0.184195280075073,0.0,-0.00884069968014956,0.0,0.0,0.0,0.162606492638588,0.0,2.85794997215271,84.0,198.505798339844,0.0240562614053488,0.0,6.0,306.652648925781,0.0477660782635212,6.0,0.0,0.0,0.5,28.8688640594482,0.0,0.0,0.906216084957123,0.0,0.402958989143372,1.65096366405487,0.0,0.0,0.464345902204514,0.0,45.4310989379883,0.0,0.529958724975586,4.32192802429199,14.9022560119629,1.0,0.466113746166229,277.277984619141,238.809112548828,16.337438583374,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.308925569057465,0.023870250210166,0.0,0.0,8.1,1.0,0.0196418557316065,0.1,1.0,3.40828402366864,0.0,4.94607639312744,1.99111111111111,28.0468502044678,0.0,0.0,-24.1556987762451,8.20251178741455,0.0,15.9949169158936,1.0,3.0,-4.46181583404541,33.3917846679688,0.0,1.0,1.0,6.21764945983887,0.0,4.83613586425781,11.9934787750244,3.1390814781189,0.26917377114296,2.24540448188782,1.15394222736359,1.65096366405487,1.3852037191391,46.0,7.56047773361206,5.85380077362061,0.0,0.853774070739746,4.73638200759888,2.37780356407166,0.443124085664749,0.0,4.06383609771729,0.0,0.219724088907242,322.658386230469,3.13352584838867,0.0,0.0253119710832834,3.0,0.0,0.0,0.0,0.0,2.33458280563354,42.1434,1.39430165290833,12.0,8.25429439544678,0.0,0.0,5.0,0.830066502094269,0.0,0.144337564706802,0.0,0.221239015460014,351.019989013672,0.288068681955338,-0.190544858574867,0.154499992728233,-0.0351956710219383,0.0,10.0,0.0,10.0,0.0929321274161339,2.0,0.0,5.7138843536377,2.11999988555908,0.0,5.0,0.0,0.0,35.25,0.0196996238082647,8.0,116.0,0.778760969638824,8.10000038146973,-0.347108125686646,0.670717597007751,0.0,3.40828394889832,0.0458852164447308,1.99111115932465,0.0937839299440384,0.16666667163372,23.316722869873,0.0,2.0800838470459,98.7248764038086,0.0,126.093997001648,0.0,85.0280227661133,0.955999970436096,0.0,0.0,2.24957680702209,5.81694793701172,0.424137830734253,78.7721862792969,0.0,13.2812767028809,0.0,11.1344566345215,0.0,-67.8435287475586,35.25,0.0,10.8303689956665,-12.5314245223999,1.40924251079559,13.9965543746948,0.6910440325737,0.0,1.94750583171844,0.0,0.212483614683151,13.5500202178955,0.144185394048691,2.06838130950928,1.0,25.3658027648926,0.0,2.0,0.0,7.83064794540405,493.043334960938
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,3.0,0.0803,197.631240844727,0.0,0.0,0.0,188.304061889648,0.0,3.0,136.415893554688,15.0,24.0,0.0,0.0,73.5817489624023,2.0,1.0,0.0,0.243262007832527,0.0,0.889885902404785,0.0,0.0,-0.122406773269176,0.0,-0.0344429612159729,0.0,0.0,0.0,0.0497656837105751,0.614719212055206,0.0,0.0,0.000241517438553274,0.0,0.0,0.0,0.221140444278717,0.0,13.7054424285889,45.0,185.585754394531,0.0,0.0,0.0,218.989334106445,0.0,5.0,0.0,0.0,0.400000005960464,35.6817321777344,0.0,0.0,0.692467153072357,0.0,0.428994536399841,0.0,0.0,0.0,0.113807119429111,0.0,27.4659996032715,1.0,0.093883216381073,3.80735492706299,7.46989297866821,1.0,0.0272165518254042,258.926635742188,170.65217590332,19.080810546875,7.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,2.0,0.115470051765442,0.391500502824783,0.0,0.0,7.0,0.666666686534882,0.0,0.333333333333333,0.0,4.16666666666667,0.0,19.1566905975342,3.84,24.3687896728516,0.0,0.0,-16.0608692169189,6.81088018417358,0.0,16.0059261322021,0.0,0.0,-5.51594638824463,102.183181762695,0.0,2.0,0.0,4.45737600326538,0.0,3.52507853507996,11.988787651062,1.97666394710541,0.300003945827484,1.05274713039398,1.3527717590332,0.333333343267441,0.450156480073929,24.0,5.69867038726807,0.0,0.0,0.209353268146515,3.30806040763855,1.39263355731964,0.0272165518254042,0.0,2.30209517478943,0.0,0.0,230.084320068359,1.47839784622192,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.696923434734344,27.993,0.20412415266037,5.0,6.05177164077759,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.220728397369385,154.029998779297,0.230119973421097,-0.145476654171944,-0.625699996948242,-0.0499625168740749,0.0,6.0,0.0,6.0,0.286272138357162,7.0,0.0,4.43799781799316,1.57000005245209,0.0,4.0,0.0,2.0,32.67,0.0365414395928383,5.0,50.0,0.779271602630615,7.0,-0.360252618789673,0.513598740100861,0.0,4.16666650772095,0.0574260540306568,3.83999991416931,0.307532876729965,0.25,15.3763437271118,0.0,1.80720400810242,86.0329055786133,0.0,92.0569982528687,0.0,56.7021713256836,0.550999999046326,1.0,0.0,0.0,6.33993339538574,0.467316210269928,73.3408737182617,0.0,11.6836557388306,0.0,8.49444484710693,0.0,-48.3371658325195,32.6699981689453,1.0,7.19063568115234,-16.6009197235107,0.492799282073975,7.21820688247681,0.288675129413605,0.0,0.40824830532074,0.0,0.270736336708069,6.0517430305481,0.316717892885208,0.20412415266037,0.0,14.8884239196777,0.0,3.0,0.0,3.33209204673767,211.973922729492
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.0,0.7968,150.494125366211,0.0,0.0,0.0,150.034713745117,0.0,1.0,0.0,13.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.168022021651268,0.0,0.294995725154877,0.0,0.0,-0.0895852074027061,0.176776692271233,0.00557419145479798,0.0,0.0,4.0,0.0,0.722472667694092,0.0,0.0,0.0,0.0,0.0,0.0,0.483428418636322,0.102062076330185,3.45930123329163,20.0,198.528121948242,0.0,0.0,0.0,130.782531738281,0.0,2.0,0.0,0.0,0.0,21.5120601654053,0.0,0.0,0.912674844264984,0.0,0.874144494533539,0.0,0.0,0.0,0.0,0.0,16.86669921875,0.0,0.0,3.32192802429199,3.29731059074402,2.0,0.0,249.444351196289,108.612663269043,10.8523740768433,5.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.499707609415054,0.0,0.0,3.2,0.0,0.0,0.0,1.0,1.44,0.0,22.9279670715332,0.64,15.2932271957397,0.0,0.0,-6.6589527130127,5.7985143661499,0.0,15.9974174499512,0.0,0.0,-3.20174932479858,26.2290344238281,0.0,0.0,0.0,3.23667550086975,0.0,4.99268484115601,11.9969358444214,2.0773503780365,0.125008568167686,1.31947922706604,2.15596199035645,4.24264049530029,0.82735025882721,20.0,3.5355339050293,0.0,0.0,0.510310351848602,2.5,1.16940593719482,0.0,0.0,1.76776695251465,0.0,0.0,274.131561279297,1.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.883883476257324,20.053,0.0,0.0,3.30574440956116,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.169517010450363,149.009994506836,0.353749662637711,-0.0738108232617378,-0.706900000572205,-0.0354896299540997,0.0,5.0,0.0,5.0,0.0694901272654533,0.0,0.0,1.65290999412537,1.78999996185303,0.0,1.0,0.0,0.0,9.23,0.146238893270493,0.0,15.0,0.830483019351959,3.20000004768372,-0.402844548225403,0.361607581377029,0.0,1.44000005722046,0.0361311547458172,0.639999985694885,0.0873251557350159,0.0,13.1763439178467,0.0,0.0,74.9232482910156,0.0,64.0429983139038,0.0,32.6229629516602,0.526000022888184,0.0,0.0,0.0,3.25962543487549,0.81501841545105,50.9162254333496,0.0,10.6616563796997,0.0,5.77446889877319,0.0,-22.1698627471924,9.22999954223633,0.0,5.66418409347534,-10.6596851348877,0.0,5.66418409347534,0.0,0.0,0.0,0.0,0.618470847606659,0.0,0.129341155290604,0.0,0.0,7.53748512268066,0.0,1.0,0.0,0.0,150.798736572266
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,4.0,3.9178,1895.3642578125,0.0,0.433583050966263,12.0,2687.67358398438,0.0,4.0,2815.28833007812,43.0,118.0,0.0,0.0,2709.72338867188,1.0,0.0,0.0,0.333959251642227,0.0,0.703860342502594,0.0,0.0,-0.116292379796505,0.0641500279307365,-0.0413804799318314,0.451859205961227,0.25,3.0,-0.0513858273625374,0.485145688056946,0.63146436214447,0.0,0.0550832636654377,0.0,0.0,0.0,1.83251643180847,0.0288675129413605,0.112478584051132,380.0,209.558471679688,0.137000188231468,0.0,12.0,1003.18524169922,0.149133294820786,10.0,0.0,2.0,0.400000005960464,52.3436508178711,0.0,0.0,0.850796222686768,0.0,0.177294686436653,4.68954133987427,0.0,0.0,1.10123932361603,0.0,95.2453002929688,2.0,1.6854362487793,5.52356195449829,63.3694267272949,1.0,2.15956854820251,424.989349365234,665.723876953125,24.2577228546143,23.0,12.0,0.0,25.0,1.0,0.0,0.0,0.0,5.0,0.456542521715164,0.0528080388903618,0.0,0.0,17.8112,0.666666686534882,0.10667135566473,0.2,0.0,8.39273356401384,0.0,6.76586246490479,3.81944444444444,137.966293334961,0.0,0.0,-216.117095947266,11.2287511825562,0.0,15.9959259033203,0.0,2.0,-17.986795425415,95.553108215332,1.0,5.0,0.0,13.1830968856812,0.0,5.30177450180054,11.8500003814697,8.01674842834473,0.202298328280449,5.66599464416504,1.23872518539429,17.9505424499512,4.06157636642456,118.0,16.2338409423828,18.2539119720459,0.0,2.87698173522949,11.236382484436,4.21899795532227,2.0102436542511,1.0,9.47519779205322,0.0,1.13316130638123,544.867126464844,8.28871440887451,0.0,0.694051146507263,10.0,0.0,0.0,4.0,0.0,7.2416205406189,84.4714,5.93089008331299,37.0,15.2455835342407,0.0,0.0,12.0,3.83419013023376,3.0,2.73833060264587,2.0,0.336389869451523,1519.0400390625,0.276735723018646,-0.526937365531921,0.229800000786781,-0.0438554659485817,0.0,25.0,0.0,25.0,0.234621196985245,4.0,0.0,9.19406986236572,3.10999989509583,0.0,9.0,0.0,4.0,40.62,0.1201998218894,18.0,1109.0,0.663610100746155,17.8111991882324,-0.27872297167778,1.03951096534729,0.0,8.39273357391357,0.0378778204321861,3.81944441795349,0.149203762412071,0.0,50.5798606872559,0.0,2.13182950019836,272.171783447266,0.0,288.220993041992,0.0,426.343048095703,2.36999988555908,0.0,0.0,0.913967549800873,15.5351362228394,0.357816338539124,215.430892944336,0.0,26.4201393127441,0.0,25.268913269043,0.0,-337.461364746094,40.6199989318848,2.0,26.6889133453369,-28.0859260559082,3.24205446243286,37.4329681396484,1.07653844356537,0.0,6.18063640594482,0.0,0.395763128995895,41.7613372802734,0.149024114012718,9.50682735443115,0.0,149.697875976562,0.0,4.0,1.0,42.7606887817383,1599.06652832031
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,9.0,3.6541,2863.34814453125,0.0,1.17462301254272,12.0,4242.75634765625,0.262188702821732,9.0,4421.0595703125,45.0,158.0,0.0,1.0,3953.25854492188,2.0,1.0,2.0,0.606836438179016,3.0,0.766165435314178,0.0,0.0,-0.224177345633507,0.0,-0.0077856439165771,0.181443691253662,4.17361879348755,0.0,-0.146365493535995,0.517994403839111,0.469878643751144,0.0,0.0883002504706383,0.0,0.0,0.0,0.890061438083649,0.0,0.0969738811254501,585.0,2.2192325592041,0.0661547183990479,0.0,12.0,1856.5791015625,0.158829405903816,12.0,0.0,3.0,0.5,101.45140838623,0.0,0.0,0.756963908672333,0.0,0.11506275087595,10.6923065185547,0.0,0.0,2.41072583198547,0.0,113.425003051758,0.0,2.79015517234802,5.85798120498657,113.462684631348,2.0,3.30403399467468,375.835998535156,931.038330078125,38.7429237365723,29.0,12.0,1.0,31.0,0.0,0.0,0.0,0.0,4.0,1.50568604469299,0.316969007253647,0.0,0.0646305605769157,23.6586888657648,1.0,0.262235879898071,0.129032258064516,0.0,8.859375,0.0201003775000572,3.62420320510864,5.43751795461074,280.008117675781,0.0,1.0,-693.649047851562,12.1747999191284,0.0,31.9730739593506,4.0,6.0,-46.9970474243164,182.144088745117,0.0,4.0,3.0,16.1585540771484,0.0,6.09752416610718,11.8500003814697,9.76341724395752,0.223876774311066,8.00751972198486,1.26786363124847,4.83511972427368,5.21145153045654,158.0,21.5601139068604,18.0072765350342,0.0,3.4562087059021,13.3750476837158,7.01410436630249,2.37260508537292,0.0,14.2640657424927,0.0,1.50258469581604,567.308654785156,10.2818078994751,0.0,0.851229310035706,6.0,0.0,0.0,0.0,2.0,8.28354358673096,103.2505,6.58676433563232,50.0,21.4691276550293,0.0,0.0,12.0,5.09797668457031,0.0,3.55273675918579,5.0,0.498519420623779,1397.10998535156,0.326706558465958,-1.23495543003082,0.563000023365021,-0.0836723670363426,0.0,31.0,0.0,31.0,0.299098193645477,3.0,0.0,13.5649604797363,2.23000001907349,0.0,11.0,0.0,0.0,172.62,0.0414577387273312,27.0,2164.0,0.501480579376221,23.6586894989014,-0.285488307476044,1.24229085445404,0.0,8.859375,0.0516949519515038,5.43751811981201,0.24303612112999,0.25,55.9626884460449,4.0,2.67619299888611,281.671325683594,0.0,420.338994026184,1.0,697.769226074219,-0.305999994277954,0.0,2.0,3.74841165542603,29.0359897613525,0.393119364976883,373.616760253906,0.0,32.0613136291504,0.0,47.3967666625977,0.0,-925.540771484375,166.960006713867,0.0,50.7024192810059,-62.7084884643555,6.76257133483887,62.9798011779785,4.316565990448,0.0,9.71960639953613,0.0,0.356749832630157,66.1001434326172,0.120577126741409,13.3368320465088,0.0,219.617645263672,0.577350258827209,7.0,0.0,63.9806175231934,2413.10473632812
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,6.0,0.0689000000000001,666.310424804688,0.0,0.20412415266037,5.0,847.530395507812,0.0,7.0,654.327941894531,27.0,60.0,0.0,2.0,554.610595703125,2.0,2.0,0.0,0.41605669260025,1.0,0.967833578586578,0.0,0.0,-0.17573007941246,0.117851130664349,-0.0160318668931723,0.151374712586403,0.0,1.0,-0.118189662694931,0.559027254581451,0.243120849132538,0.0,0.0720535889267921,0.0,0.0,0.0,1.05901026725769,0.0589255653321743,0.527428686618805,143.0,259.663299560547,0.0558150969445705,0.0,0.0,664.686340332031,0.0539997443556786,7.0,0.0,1.0,0.428571432828903,43.5669708251953,1.01626551151276,0.16666667163372,0.835027635097504,0.0,0.186314940452576,2.38110160827637,0.0,0.0,0.543313920497894,0.0,43.4147987365723,1.0,0.594139099121094,4.70043992996216,23.9153594970703,1.0,0.425063639879227,342.884735107422,534.868591308594,22.5764408111572,13.0,0.0,0.0,13.0,1.0,0.0,0.0,0.0,3.0,0.425910323858261,3.74809598922729,0.0,0.0,11.0769230769231,0.75,0.0382757559418678,0.230769230769231,0.0,5.0242214532872,0.0,2.43093061447144,3.32409972299169,35.4611740112305,0.0,2.0,-55.3161582946777,8.86913108825684,0.0,16.0059280395508,0.0,0.0,-8.94419384002686,70.2957534790039,0.0,3.0,3.0,7.68904685974121,0.0,4.4594988822937,11.988697052002,3.95189094543457,0.225680187344551,2.96202850341797,1.38249683380127,0.0,1.61036562919617,60.0,9.8449354171753,1.31037068367004,0.0,1.02552545070648,6.10906076431274,2.44768190383911,0.456179112195969,0.0,5.57005214691162,0.0,0.225328728556633,355.810424804688,3.68898367881775,0.0,0.0981440246105194,0.0,0.0,0.0,0.0,0.0,2.84900808334351,45.3086,1.74382984638214,14.0,9.5874195098877,0.0,0.0,0.0,1.07013893127441,1.0,0.634585499763489,1.0,0.195306822657585,573.070007324219,0.255301415920258,-0.304660618305206,-1.93599998950958,-0.0492612607777119,0.0,13.0,0.0,13.0,0.29493373632431,5.0,0.0,6.08072710037231,1.35000002384186,0.0,6.0,0.0,0.0,99.73,0.110458329319954,3.0,262.0,0.804693162441254,11.0769233703613,-0.355769038200378,1.25524711608887,0.0,5.02422142028809,0.0529831349849701,3.32409977912903,0.164972379803658,0.5,27.2971019744873,0.0,0.333333343267441,146.105316162109,0.0,172.106997489929,2.62074136734009,227.91081237793,-1.98099994659424,1.59054148197174,0.0,1.21644043922424,9.61996173858643,0.36996927857399,83.2214431762695,0.0,18.9028987884521,0.0,15.9343976974487,0.0,-129.817779541016,17.0699996948242,1.0,15.3815498352051,-20.9905281066895,1.72744655609131,20.2950038909912,1.04433107376099,0.0,2.33629703521729,0.0,0.453500300645828,17.2950038909912,0.139759227633476,2.44317555427551,1.0,49.2647552490234,0.0,6.0,2.0,16.5437164306641,606.211242675781
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,2.0,1.9146,657.978942871094,0.0,0.117851130664349,6.0,815.31298828125,0.0,1.0,741.266174316406,24.0,54.0,0.0,1.0,459.317840576172,1.0,0.0,0.0,0.235021412372589,1.0,0.765122532844543,0.0,0.0,-0.123096518218517,0.0,-0.00251537631265819,0.0833333358168602,0.0,0.0,0.0191010106354952,0.54765123128891,0.107038088142872,0.16666667163372,0.00477552087977529,0.0,0.0,0.0,0.948681831359863,0.0,4.19919681549072,138.0,158.076858520508,0.0277777779847383,0.0,6.0,435.497619628906,0.027377737686038,8.0,0.0,0.0,0.5,41.0944786071777,0.0,0.0,0.834683060646057,0.0,0.356545984745026,1.31037068367004,0.0,0.0,0.495079547166824,0.0,52.488899230957,1.0,0.491834759712219,4.58496236801147,20.0250358581543,0.0,0.402675300836563,281.361572265625,302.813354492188,19.5068893432617,12.0,6.0,1.0,12.0,0.0,0.0,1.0,0.0,3.0,0.238802030682564,0.820836007595062,0.0,0.0,10.0833333333333,1.0,0.0248451996594667,0.25,1.0,4.88888888888889,0.0,9.91032886505127,2.77777777777778,49.8866996765137,0.0,0.0,-53.6901969909668,8.90103912353516,0.0,15.9982604980469,1.0,2.0,-8.73533725738525,66.894889831543,0.0,3.0,1.0,7.02667045593262,0.0,4.72988843917847,11.9962491989136,3.7221953868866,0.320331126451492,2.45369935035706,1.29647433757782,4.25141477584839,1.68058359622955,54.0,8.97469139099121,8.42163562774658,0.0,0.937170565128326,5.77438688278198,1.4737069606781,0.545987129211426,0.0,4.57458591461182,0.0,0.269775480031967,337.751373291016,3.91745018959045,0.0,0.13450999557972,4.0,0.0,0.0,0.0,1.0,2.49884915351868,48.1508,1.73876953125,15.0,10.1118879318237,0.0,0.0,6.0,1.1175240278244,1.0,0.706875443458557,0.0,0.304672807455063,444.019989013672,0.145740032196045,-0.327901899814606,0.906000018119812,-0.0533492863178253,1.0,12.0,0.0,12.0,0.0976644158363342,4.0,0.0,7.68949937820435,2.33999991416931,0.0,7.0,0.0,3.0,29.46,0.0938184633851051,7.0,210.0,0.69532722234726,10.0833330154419,-0.383834153413773,0.748340904712677,0.0,4.88888883590698,0.0482072606682777,2.77777767181396,0.165316954255104,0.125,27.2055168151855,0.0,2.75072979927063,113.851905822754,0.0,152.107995986938,0.0,122.532295227051,0.680000007152557,0.0,0.0,1.66881787776947,7.89338970184326,0.439798980951309,123.284713745117,0.0,15.0344839096069,0.0,13.5489377975464,0.0,-132.684280395508,29.4599990844727,0.0,12.9962759017944,-21.587589263916,1.58205497264862,16.3283672332764,0.606493055820465,0.0,1.86607563495636,0.0,0.309024155139923,16.6604595184326,0.196094557642937,1.84254634380341,0.0,40.8874549865723,0.0,2.0,1.0,10.9962759017944,604.873107910156
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,4.0,1.0488,946.996643066406,0.0,0.117851130664349,6.0,1167.48107910156,0.0,4.0,1087.93786621094,35.0,72.0,0.0,3.0,894.109619140625,3.0,0.0,0.0,0.240192621946335,3.0,0.871346116065979,0.0,0.0,-0.121795050799847,0.0,0.00243305042386055,0.0833333358168602,0.0,1.0,0.006625821813941,0.573435842990875,0.107038088142872,0.0,-0.000146942562423646,0.0,0.0,0.0,1.25466728210449,0.0,0.0892242938280106,258.0,264.469451904297,0.0277777779847383,0.0,6.0,701.366455078125,0.0335307456552982,11.0,0.0,1.0,0.454545468091965,42.5586929321289,0.0,0.0,0.860122203826904,0.0,0.198432177305222,2.18224716186523,0.0,0.0,0.599646627902985,0.0,68.1613006591797,1.0,0.650233328342438,5.0,34.8218803405762,3.0,0.666209399700165,385.388305664062,533.862548828125,21.5978851318359,16.0,6.0,0.0,16.0,0.0,,0.0,0.0,6.0,0.540890634059906,0.0883872881531715,0.0,0.0,14.0625,0.833333313465118,0.0170103460550308,0.375,0.0,7.35,0.0,8.98528575897217,5.26446280991736,61.2220726013184,0.0,3.0,-84.8084106445312,9.11466121673584,0.0,15.9949188232422,2.0,2.0,-10.612606048584,70.8211364746094,0.0,6.0,3.0,10.0021066665649,0.0,4.97613048553467,11.8900003433228,5.42597389221191,0.348999738693237,3.92863917350769,1.39373087882996,4.88359355926514,2.10518312454224,72.0,11.9662551879883,8.42557334899902,0.0,1.30994391441345,7.63022899627686,1.62033987045288,0.852125883102417,0.0,6.52986717224121,0.0,0.436431765556335,435.485992431641,4.50526475906372,0.0,0.211846768856049,4.0,0.0,0.0,0.0,0.0,3.4747622013092,64.9436,2.44781398773193,19.0,14.2798109054565,0.0,0.0,4.0,1.56547617912292,1.0,0.94933795928955,1.0,0.238825067877769,985.039978027344,0.113470673561096,-0.330834537744522,-0.297300010919571,-0.0413993895053864,0.0,16.0,0.0,16.0,0.231248423457146,6.0,0.0,11.4048042297363,2.33999991416931,0.0,10.0,0.0,0.0,53.16,0.0878630131483078,9.0,511.0,0.761174917221069,14.0625,-0.275052219629288,1.05442428588867,0.0,7.34999990463257,0.0426576733589172,5.26446294784546,0.139877811074257,0.481411129236221,37.8910675048828,0.0,2.71033310890198,195.124847412109,0.0,202.151995658875,0.784136950969696,270.298400878906,1.24899995326996,0.0,0.0,3.01495409011841,10.9351634979248,0.473351210355759,120.918838500977,0.0,22.3889331817627,0.0,17.8544330596924,,-167.503890991211,53.1599998474121,0.0,17.3568210601807,-20.9608058929443,1.65835106372833,21.8826694488525,1.01474142074585,0.0,2.33684420585632,0.0,0.346943765878677,20.8272018432617,0.16689071059227,2.66977548599243,0.0,72.2875137329102,0.0,4.0,1.0,19.3254795074463,874.340515136719
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,5.0,3.7177,1352.02099609375,0.0,0.16666667163372,6.0,1695.08544921875,0.0,3.0,1634.99267578125,54.0,110.0,0.0,0.0,1428.64172363281,2.0,0.0,0.0,0.837394177913666,0.0,0.830688774585724,0.0,0.0,-0.519023835659027,0.117851130664349,-0.0902837142348289,0.222222223877907,0.0,11.0,0.398305952548981,0.48851203918457,0.312285453081131,0.0,-0.283496201038361,0.0,0.0,0.0,1.34846448898315,0.0294627826660872,0.443470031023026,644.0,426.870239257812,0.0548540242016315,0.0,6.0,1459.15417480469,0.0733043998479843,16.0,0.0,0.0,0.5,55.4680824279785,0.0,0.0,0.88009786605835,0.0,0.175373822450638,3.30192732810974,0.0,0.0,0.736499011516571,0.0,93.1712036132812,0.0,1.02304577827454,5.58496236801147,88.5704650878906,8.0,1.18211340904236,551.660217285156,1189.97277832031,25.9971752166748,24.0,6.0,0.0,25.0,1.0,0.0,0.0,0.0,13.0,0.321975260972977,1.62766563892365,0.0,0.0,20.3136,1.0,0.0555555559694767,0.52,5.0,12.3688888888889,0.0,1.75804543495178,7.42439737034332,84.4142150878906,0.0,0.0,-182.087829589844,9.76204872131348,0.0,15.9989385604858,2.0,4.0,-19.9356021881104,81.1078033447266,0.0,13.0,0.0,14.9741163253784,0.0,5.0154275894165,11.8900003433228,8.99367046356201,0.283022969961166,5.85506391525269,1.44373798370361,14.9108333587646,3.85796165466309,110.0,17.0373229980469,11.9529457092285,0.0,2.53094530105591,11.846866607666,4.44912719726562,1.64000129699707,0.0,9.20195770263672,0.0,0.97466778755188,595.342407226562,7.28209543228149,0.0,0.5744309425354,2.0,0.0,0.0,3.0,0.0,5.86873388290405,92.762,4.37867212295532,29.0,20.0398807525635,0.0,0.0,4.0,3.17443227767944,4.0,2.29109382629395,0.0,0.18447770178318,2473.05004882812,0.222013667225838,-0.397932350635529,-1.27579998970032,-0.0435670018196106,0.0,25.0,0.0,25.0,0.15946426987648,12.0,1.0,14.2422885894775,3.0,1.78301441669464,15.0,0.0,4.0,46.15,0.0672890469431877,8.0,1767.0,0.815522313117981,20.3136005401611,-0.378762751817703,1.75914323329926,0.0,12.3688888549805,0.0384317636489868,7.42439746856689,0.119902104139328,0.0625,57.4537887573242,0.0,3.93795084953308,373.170684814453,0.0,308.203991889954,0.0,804.957336425781,3.28099989891052,0.0,0.0,1.04504311084747,17.5857944488525,0.517014861106873,124.789985656738,0.0,42.3762092590332,0.0,27.8723449707031,0.0,-269.181427001953,46.1500015258789,0.0,28.3209190368652,-29.4709091186523,1.79911375045776,34.0953903198242,0.666666686534882,0.0,2.95090103149414,0.0,0.438211113214493,32.8735809326172,0.07382932305336,3.88759779930115,0.0,194.05680847168,0.0,5.0,0.0,30.9851036071777,1229.59497070312
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,4.0,6.06600000000001,1337.68701171875,0.0,0.0,0.0,1472.62731933594,0.0,4.0,1475.82543945312,68.0,106.0,0.0,0.0,1392.97229003906,4.0,0.0,0.0,0.536209285259247,0.0,0.894692957401276,0.0,0.0,-0.334569275379181,0.0,0.124197535216808,0.0,0.142857149243355,14.0,-0.0349373295903206,0.419134527444839,0.0,1.06904494762421,0.0354279801249504,0.0,0.0,0.0,2.53966236114502,0.0,0.700124323368073,720.0,435.748901367188,0.0,0.0,0.0,1304.61315917969,0.0,19.0,0.0,2.0,0.473684221506119,40.8517456054688,0.0,0.0,0.877093315124512,0.0,0.160772353410721,1.06664621829987,0.0,0.0,1.03025674819946,0.0,92.5029983520508,2.0,1.02661406993866,5.70043992996216,69.0208587646484,6.0,0.912182211875916,550.461364746094,1079.62622070312,18.8753852844238,26.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,19.0,0.526099443435669,5.24043655395508,0.0,0.0,26.0,0.899999976158142,0.0,0.76,2.0,18.3673469387755,0.0,0.599798440933228,15.7526753864447,76.3037567138672,0.0,0.0,-149.65544128418,9.01786708831787,0.0,15.9979372024536,0.0,0.0,-14.6181001663208,81.7543106079102,2.0,19.0,0.0,17.6871891021729,0.0,4.45367765426636,11.8900003433228,10.8788709640503,0.128126159310341,7.40613651275635,1.28965997695923,16.182544708252,5.05840015411377,106.0,19.6231098175049,12.4563493728638,0.0,2.90082335472107,12.5656108856201,4.91681337356567,1.89997231960297,0.0,9.48250579833984,0.0,1.04085147380829,583.419555664062,6.8658275604248,0.0,0.427991777658463,0.0,0.0,0.0,14.0,0.0,4.40548419952393,106.998,3.22417974472046,29.0,15.0383167266846,0.0,0.0,0.0,2.0799458026886,12.0,1.09640455245972,2.0,0.172454908490181,3839.0400390625,0.326952368021011,-0.338237792253494,-2.28920006752014,-0.0330385193228722,0.0,25.0,0.0,25.0,0.262632638216019,26.0,2.0,7.58184146881104,3.44000005722046,0.142857149243355,18.0,0.0,7.0,52.6,0.168879434466362,3.0,2351.0,0.82754510641098,26.0,-0.316324681043625,1.62307369709015,0.0,18.3673477172852,0.0283766184002161,15.7526750564575,0.122906677424908,0.500584125518799,69.9333038330078,0.0,8.03979301452637,366.152557373047,0.0,328.237991333008,0.0,718.139221191406,7.35599994659424,0.0,0.0,2.24943399429321,12.5554132461548,0.504337310791016,114.712501525879,0.0,51.6626930236816,0.0,29.0978755950928,0.0,-224.986953735352,52.5999984741211,0.0,26.9925518035889,-21.9763584136963,1.80209517478943,31.5414905548096,0.98559856414795,0.0,1.96531772613525,0.0,0.366188198328018,32.3209190368652,0.13330814242363,2.02986979484558,0.0,178.733978271484,0.0,4.0,2.0,31.3209190368652,1303.87524414062
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,2.0,3.1348,1235.54272460938,0.0,0.416666656732559,12.0,1686.6318359375,0.0,2.0,1607.73693847656,32.0,82.0,0.0,2.0,1106.58752441406,2.0,0.0,0.0,0.0316393189132214,0.0,0.761363327503204,0.0,0.0,-0.0131299579516053,0.0,0.00250134104862809,0.136082768440247,0.0,0.0,-0.00530712259933352,0.612129628658295,0.350732952356339,0.0,4.7607423766749e-05,0.0,0.0,0.0,0.573168694972992,0.0,1.79079723358154,230.0,208.552703857422,0.0481125228106976,0.0,12.0,522.922546386719,0.0999465584754944,9.0,0.111111111938953,0.0,0.444444447755814,40.327449798584,0.0,0.0,0.899177372455597,0.0,0.281612873077393,5.26933193206787,0.0,0.0,1.2087961435318,0.0,75.1350021362305,0.0,1.19862878322601,5.0,36.7795104980469,2.0,1.42745113372803,347.905548095703,373.369964599609,21.5820255279541,16.0,12.0,0.0,17.0,0.0,0.0,0.0,0.0,1.0,0.622008442878723,0.837225019931793,0.0,0.0,12.4567474048443,0.800000011920929,0.124002821743488,0.0588235294117647,0.0,5.10416666666667,0.0,8.4849500656128,2.83111111111111,67.9008331298828,0.0,0.0,-72.870735168457,10.0765161514282,0.0,14.0040884017944,4.0,6.0,-9.13386535644531,49.1266555786133,0.0,1.0,2.0,9.61880207061768,0.0,5.93190622329712,11.8500003814697,5.30341815948486,0.349000126123428,4.14273452758789,1.59531855583191,5.46963167190552,2.87293410301208,82.0,11.7067422866821,15.0080585479736,0.0,1.71052324771881,7.57538747787476,2.41394257545471,1.18796277046204,0.0,7.05539989471436,0.0,0.627955734729767,438.131713867188,5.94414329528809,0.0,0.329027146100998,6.0,0.0,0.0,0.0,0.0,4.03467750549316,70.1768,3.39886808395386,24.0,14.8366584777832,0.0,0.0,8.0,2.18593811988831,0.0,1.32471287250519,0.0,0.285993725061417,849.02001953125,0.162701234221458,-0.306926608085632,0.915000021457672,-0.0384712219238281,0.0,17.0,0.0,17.0,0.109306521713734,0.0,0.0,11.8495473861694,2.77999997138977,0.0,8.0,0.0,0.0,52.04,0.0386319272220135,14.0,440.0,0.714006304740906,12.4567470550537,-0.303225100040436,0.766266882419586,0.0,5.10416650772095,0.0442927740514278,2.83111119270325,0.100822597742081,0.142857149243355,37.5086898803711,0.0,3.06523776054382,169.519882202148,0.0,196.167995452881,0.0,181.927642822266,1.18599998950958,0.0,0.0,3.78969693183899,10.5160217285156,0.586961627006531,139.352828979492,0.0,16.1713123321533,0.0,16.7199764251709,0.0,-149.55256652832,52.0400009155273,0.0,17.3323707580566,-18.7454242706299,3.11453151702881,24.6647415161133,1.27614235877991,0.0,3.48781371116638,0.0,0.396227210760117,24.9971122741699,0.115643985569477,4.9586329460144,2.0,68.0111618041992,0.0,2.0,0.0,16.3323707580566,1078.5830078125
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,2.0,0.7355,184.141876220703,0.0,0.0,0.0,172.791488647461,0.0,2.0,132.582962036133,15.0,24.0,0.0,0.0,74.7263870239258,1.0,0.0,0.0,0.272876739501953,0.0,0.741032481193542,0.0,0.0,-0.183973640203476,0.0,0.0750105679035187,0.0,0.0,1.0,-0.0217447988688946,0.58952671289444,0.0,0.5,-0.00594064220786095,0.0,0.0,0.0,0.210754841566086,0.0,3.40064716339111,45.0,165.459121704102,0.0,0.0,0.0,257.940093994141,0.0,5.0,0.0,1.0,0.400000005960464,30.9507808685303,0.0,0.0,0.836742997169495,0.0,0.441959112882614,0.0,0.0,0.0,0.0680413842201233,0.0,26.3542995452881,2.0,0.0580769516527653,3.80735492706299,6.69952726364136,2.0,0.0240562614053488,265.103942871094,187.474060058594,12.9804983139038,7.0,0.0,1.0,6.0,0.0,0.0,1.0,0.0,3.0,0.0481125228106976,0.743733763694763,0.0,0.0,7.0,0.666666686534882,0.0,0.5,1.0,4.16666666666667,0.0,4.36751317977905,3.84,36.345329284668,0.0,0.0,-25.7023963928223,6.08470726013184,0.0,15.9959173202515,0.0,0.0,-6.55463838577271,59.5478019714355,0.0,3.0,0.0,4.30806064605713,0.0,3.96330833435059,11.789999961853,2.10095357894897,0.387045800685883,0.956172466278076,1.36950576305389,0.333333343267441,0.453263133764267,24.0,5.69867038726807,1.41421353816986,0.0,0.201184466481209,3.30806040763855,0.864230692386627,0.0589255653321743,0.0,2.30209517478943,0.0,0.0,305.200988769531,1.47839784622192,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.696923434734344,26.83,0.20412415266037,5.0,7.13775205612183,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.273187577724457,154.020004272461,0.121078833937645,-0.193190559744835,0.862399995326996,-0.0492675602436066,0.0,6.0,0.0,6.0,0.285360097885132,7.0,0.0,6.06276655197144,1.78999996185303,0.0,4.0,0.0,3.0,26.3,0.0295267812907696,5.0,50.0,0.726812422275543,7.0,-0.31257238984108,0.513981342315674,0.0,4.16666650772095,0.0355875007808208,3.83999991416931,0.163257017731667,0.200000002980232,15.7383441925049,0.0,2.0,96.6963424682617,0.0,92.0529975891113,0.0,68.3809356689453,0.955999970436096,0.0,0.0,0.81649661064148,4.73462104797363,0.513335287570953,99.6448287963867,0.0,11.6196556091309,0.0,8.54893779754639,0.0,-70.4660263061523,26.2999992370605,0.0,6.99627590179443,-17.9702816009521,0.492799282073975,7.77074480056763,0.288675129413605,0.0,0.40824830532074,0.0,0.266643792390823,5.99627590179443,0.403482526540756,0.20412415266037,0.0,14.9415559768677,0.0,2.0,0.0,3.33209204673767,200.170608520508
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,2.9934,480.79052734375,0.0,0.0,6.0,564.630737304688,0.0,0.0,375.508026123047,12.0,36.0,0.0,0.0,101.468994140625,0.0,0.0,0.0,0.0509229935705662,0.0,0.551628649234772,0.0,0.0,-0.0152897946536541,0.0,-0.00233003846369684,0.0833333358168602,0.0,0.0,-0.00136178592219949,0.406333029270172,0.16666667163372,0.0,-0.0231314580887556,0.0,0.0,0.0,6.19980067284587e-10,0.0,0.887745141983032,58.0,-48.0814552307129,0.0277777779847383,0.0,6.0,139.932357788086,0.0629940778017044,5.0,0.0,0.0,0.400000005960464,30.4294376373291,0.0,0.0,1.0,0.0,0.324440598487854,0.333333343267441,0.0,0.0,0.436435788869858,0.0,40.3881988525391,0.0,0.344206035137177,4.0,5.238853931427,0.0,0.499412149190903,150.031967163086,60.3033332824707,9.99117755889893,8.0,6.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.377964466810226,4.58302450180054,0.0,0.0,6.125,0.666666686534882,0.0,0.0,0.0,2.52,0.0,23.0271263122559,1.8,68.9722671508789,0.0,0.0,-27.7224788665771,8.44905281066895,0.0,34.9701538085938,0.0,2.0,-7.11548566818237,0.0,0.0,0.0,0.0,5.57718801498413,0.0,6.00330066680908,11.9985628128052,2.95526051521301,0.167722433805466,2.30930733680725,1.55406677722931,3.30192732810974,1.30749583244324,36.0,5.98312759399414,5.65685415267944,0.0,0.681525647640228,3.78769373893738,2.04138422012329,0.59917026758194,0.0,3.3650438785553,0.0,0.125988155603409,348.145385742188,2.30453038215637,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.4267463684082,36.462,1.30473780632019,7.0,4.60770845413208,0.0,0.0,6.0,0.333333343267441,0.0,0.0,0.0,0.569053709506989,88.0199966430664,0.443036764860153,-0.228723496198654,2.14079999923706,-0.0587061084806919,0.0,8.0,0.0,8.0,0.120973698794842,0.0,0.0,2.56632423400879,1.89999997615814,0.0,4.0,0.0,0.0,0.0,1.34552799457843e-10,6.0,62.0,0.430946290493011,6.125,-0.178569987416267,0.173213079571724,0.0,2.51999998092651,0.028698293492198,1.79999995231628,0.0,0.0,17.5871715545654,0.0,0.0,52.2329330444336,0.0,142.971996307373,0.0,20.994327545166,1.97000002861023,0.0,0.0,0.0,3.47838234901428,0.525152504444122,198.113418579102,0.0,5.21282815933228,2.0,23.4255065917969,0.0,-79.6290283203125,0.0,0.0,11.9034748077393,-20.4382591247559,0.81649661064148,17.8069496154785,0.577350258827209,2.0,0.760079681873322,0.0,0.622581303119659,14.8069496154785,0.180951297283173,1.13807117938995,0.0,9.84656238555908,0.0,0.0,0.0,5.90347480773926,452.600219726562
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,2.0,0.2498,176.59880065918,0.0,0.0,0.0,139.541870117188,0.0,2.0,97.347526550293,18.0,18.0,0.0,2.0,56.5544281005859,1.0,0.0,0.0,0.0258236769586802,1.0,0.580608785152435,0.0,0.0,-0.00787865929305553,0.0,-0.00440853089094162,0.0,0.0,3.0,-0.000586941547226161,0.533745884895325,0.0,0.0,-3.67218563042115e-05,0.0,0.0,0.0,0.56828248500824,0.0,3.53205537796021,38.0,226.385299682617,0.0,0.0,0.0,206.328735351562,0.0,5.0,0.0,0.0,0.400000005960464,23.0799179077148,1.0,0.0,0.905188977718353,0.0,0.392471015453339,0.0,0.0,0.0,0.0,0.0,25.0181999206543,0.0,0.0,3.58496260643005,6.79630374908447,2.0,0.0,262.612152099609,181.316467285156,15.0011291503906,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,3.0,0.0,2.33784103393555,0.0,0.0,6.0,0.666666686534882,0.0,0.6,0.0,5.0,0.0,8.21860980987549,5.33333333333333,10.8259954452515,0.0,1.0,-7.47464036941528,6.5732626914978,0.0,14.1130781173706,0.0,0.0,-2.41425728797913,28.3332386016846,0.0,3.0,2.0,4.19867038726807,0.0,4.50972747802734,11.9989995956421,2.34933519363403,0.334797501564026,1.30767750740051,1.33514678478241,2.38110160827637,0.674667656421661,18.0,4.8284273147583,0.0,0.0,0.278838753700256,2.91421365737915,0.771870255470276,0.102062076330185,0.0,1.70710682868958,0.0,0.0,270.505767822266,0.95710676908493,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.5,27.0981,0.25,3.0,6.08413696289062,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.12122531235218,259.019989013672,0.126866027712822,-0.0836981311440468,-1.52900004386902,-0.0270339194685221,0.0,5.0,0.0,5.0,0.0101464251056314,6.0,0.0,4.74398422241211,1.67999994754791,0.0,4.0,0.0,4.0,38.05,0.0934039652347565,2.0,35.0,0.878774702548981,6.0,-0.375575512647629,0.606736302375793,0.0,5.0,0.0501980297267437,5.33333349227905,0.094811052083969,0.0,17.2415161132812,0.0,1.65096366405487,78.4787521362305,0.0,76.0579986572266,0.0,54.1844329833984,0.560000002384186,0.0,0.0,0.0,4.48292207717896,0.439928829669952,36.2268486022949,0.0,11.7984838485718,0.0,6.71997594833374,0.0,-25.0122661590576,38.0499992370605,0.0,5.52617311477661,-8.07878971099854,0.0,4.33237028121948,0.0,0.0,0.0,0.0,0.361472070217133,3.33237051963806,0.203650787472725,0.0,1.0,14.9613428115845,0.0,2.0,0.0,2.33237051963806,201.163360595703
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,2.0,0.7719,239.709121704102,0.0,0.0,5.0,272.952056884766,0.0,1.0,112.339195251465,13.0,30.0,0.0,1.0,45.4687423706055,0.0,0.0,0.0,0.262317299842834,1.0,,0.0,0.0,-0.106095008552074,0.144337564706802,-0.0934500396251678,0.102062076330185,0.0,1.0,0.107042357325554,,0.102062076330185,0.333333343267441,-0.0386559516191483,0.0,0.0,0.0,,0.039283711463213,,44.0,,0.0277777779847383,0.0,5.0,,0.0124225998297334,4.0,0.0,0.0,0.5,,0.0,0.0,,0.0,,0.0,0.0,0.0,0.133492842316628,0.0,8.89589977264404,0.0,0.126366481184959,3.80735492706299,,2.0,0.0248451996594667,,,,7.0,5.0,0.0,7.0,1.0,0.0,0.0,0.0,1.0,0.0833333358168602,0.363367825746536,0.0,0.0,5.14285714285714,1.0,0.0,0.142857142857143,0.0,2.34375,0.0,,1.18518518518519,,0.0,0.0,,6.64411687850952,0.0,16.0007247924805,0.0,1.0,,,0.0,1.0,1.0,3.7946195602417,0.0,3.99474692344666,11.9939661026001,2.06494927406311,,1.23747742176056,,3.30192732810974,0.735937893390656,30.0,5.11288404464722,2.82842707633972,0.0,0.402544885873795,3.4318516254425,,0.107501164078712,0.0,2.55873084068298,0.0,0.0248451996594667,,2.05209517478943,0.0,0.0,3.0,0.0,1.0,0.0,1.0,1.41861128807068,24.6308,0.492799282073975,4.0,,0.0,0.0,0.0,0.20412415266037,3.0,0.0,0.0,,127.019996643066,,,-0.602800011634827,,1.0,7.0,0.0,7.0,0.169376835227013,2.0,0.0,,1.78999996185303,0.0,3.0,0.0,0.0,33.37,,5.0,43.0,,5.14285707473755,-0.404704570770264,,0.0,2.34375,,1.1851851940155,,0.0,14.4047584533691,0.0,0.0,,0.0,92.0529975891113,0.0,,0.382999986410141,0.0,0.0,0.0,,,,0.0,8.47524166107178,0.0,8.54893779754639,0.0,,33.3699989318848,0.0,7.99627590179443,,0.492799282073975,9.32836818695068,0.20412415266037,0.0,0.594861328601837,0.0,,5.10656118392944,,0.20412415266037,0.0,,0.0,1.0,0.0,2.66418385505676,228.301025390625
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,3.0,-3.1518,378.282928466797,0.0,0.0,0.0,390.242950439453,0.0,4.0,356.142578125,25.0,36.0,0.0,4.0,281.16796875,0.0,0.0,0.0,0.370013624429703,4.0,0.625290632247925,0.0,0.0,-0.152977347373962,0.0,-0.195289552211761,0.0,0.5,6.0,0.304942548274994,0.484483540058136,0.0,0.0,-0.023338770493865,0.0,0.0,0.0,1.08161401748657,0.0,1.42732322216034,81.0,207.868743896484,0.0,0.0,0.0,510.019378662109,0.0,6.0,0.0,0.0,0.5,47.7595710754395,0.0,0.0,0.674490571022034,0.0,0.266599297523499,0.0,0.0,0.0,0.335410207509995,1.0,38.8650016784668,0.0,0.387170821428299,4.32192802429199,10.9686050415039,6.0,0.212132036685944,276.307098388672,408.771087646484,21.2008094787598,10.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,6.0,0.15811388194561,1.68506360054016,0.0,0.0,10.0,1.0,0.0,0.666666666666667,0.0,7.11111111111111,0.0,5.132493019104,5.53086419753086,23.5938110351562,0.0,0.0,-34.9048843383789,8.26262950897217,0.0,15.9987030029297,0.0,0.0,-9.1560115814209,112.217887878418,0.0,6.0,3.0,6.03149509429932,0.0,4.09075975418091,11.9963550567627,3.39736652374268,0.127588331699371,2.01246118545532,1.49720537662506,6.37712240219116,1.24868333339691,36.0,7.81999111175537,0.0,0.0,0.759674251079559,4.84606504440308,1.88593399524689,0.300000011920929,0.0,3.23205089569092,0.0,0.0670820400118828,232.527572631836,2.09077024459839,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.65775752067566,38.9551,0.866025388240814,9.0,5.97634601593018,0.0,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.198518514633179,486.040008544922,0.315566390752792,-0.293689966201782,-1.29809999465942,-0.0770387575030327,3.0,9.0,0.0,9.0,0.0819768831133842,10.0,0.0,3.00879812240601,1.67999994754791,0.0,5.0,0.0,2.0,65.13,0.180982500314713,0.0,138.0,0.801481485366821,10.0,-0.419871896505356,1.18571853637695,0.0,7.11111116409302,0.0614969953894615,5.53086423873901,0.325509399175644,0.0,24.0678958892822,0.0,0.0,95.255615234375,0.0,134.069996833801,0.0,140.921966552734,-2.06399989128113,0.0,0.0,0.0,7.30888271331787,0.457562357187271,68.4383544921875,0.0,18.3781051635742,0.0,12.6833953857422,0.0,-101.24828338623,63.9300003051758,1.0,10.4948320388794,-26.5587596893311,0.433012694120407,10.4948320388794,0.20412415266037,0.0,0.739198923110962,0.0,0.555159449577332,10.6603984832764,0.141803056001663,0.61237245798111,0.0,23.0824565887451,0.0,3.0,0.0,10.9925518035889,378.407745361328
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,1.0,1.4806,234.059600830078,0.0,0.0,0.0,190.143432617188,0.0,1.0,148.850158691406,15.0,22.0,0.0,0.0,109.739952087402,0.0,0.0,0.0,0.281933844089508,0.0,0.962224185466766,0.0,0.0,-0.113645315170288,0.0,-0.139849036931992,0.0,0.0,4.0,0.164972424507141,0.535806477069855,0.0,0.0,-0.0253576152026653,0.0,0.0,0.0,0.423496454954147,0.0,0.13302680850029,54.0,72.6978759765625,0.0,0.0,0.0,278.446380615234,0.0,6.0,0.0,0.0,0.5,42.8506088256836,0.0,0.0,0.969253778457642,0.0,0.524487435817719,0.0,0.0,0.0,0.0,0.0,31.6991004943848,0.0,0.0,3.80735492706299,6.12336397171021,4.0,0.0,229.936309814453,165.364440917969,13.5099067687988,7.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,4.0,0.0,1.90688478946686,0.0,0.0,7.0,1.0,0.0,0.666666666666667,1.0,6.0,0.0,6.24358510971069,6.0,60.8787498474121,0.0,0.0,-43.7824745178223,6.6621527671814,0.0,34.9701538085938,0.0,0.0,-11.359977722168,11.9041652679443,0.0,4.0,0.0,5.50446224212646,0.0,5.02324676513672,11.9985990524292,3.18091773986816,0.347461730241776,1.74626588821411,1.73893988132477,2.94168281555176,0.751585185527802,22.0,5.5355339050293,0.0,0.0,0.429388910531998,3.41421365737915,0.792115807533264,0.231455028057098,0.0,2.06066012382507,0.0,0.131222665309906,375.270568847656,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.676776707172394,32.259,0.353553384542465,4.0,5.97692155838013,0.0,0.0,0.0,0.176776692271233,0.0,0.0,0.0,0.406117469072342,154.029998779297,0.132529065012932,-0.292069554328918,1.38090002536774,-0.0757815465331078,0.0,6.0,0.0,6.0,0.114896833896637,7.0,0.0,4.7613091468811,1.57000005245209,0.0,5.0,0.0,2.0,9.23,0.0708552822470665,0.0,56.0,0.593882501125336,7.0,-0.377215027809143,0.427105456590652,0.0,6.0,0.0348935648798943,6.0,0.0307462345808744,0.0,17.5363445281982,0.0,0.0,89.0255279541016,0.0,134.948996543884,0.0,64.0249328613281,1.54999995231628,0.0,0.0,0.0,5.23069477081299,0.669822514057159,157.238433837891,0.0,11.5016555786133,2.0,23.1999759674072,0.0,-113.08194732666,9.22999954223633,0.0,10.5676584243774,-29.3407001495361,0.0,9.56765842437744,0.0,2.0,0.0,0.0,0.533310890197754,9.86397171020508,0.100713536143303,0.0,0.0,13.6975059509277,0.0,1.0,0.0,6.90347480773926,262.127777099609
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,6.0,3.0064,2133.458984375,0.0,0.577658295631409,16.0,3328.45458984375,0.0,2.0,3513.75122070312,36.0,142.0,0.0,1.0,3183.3310546875,1.0,0.0,0.0,0.74701189994812,1.0,0.802364945411682,0.0,0.0,-0.328907459974289,0.196418553590775,0.0975417047739029,0.522165536880493,0.25,0.0,-0.480904787778854,0.519814908504486,1.01781952381134,1.39629077911377,0.585340082645416,0.0,0.0,0.0,0.526488661766052,0.0793816149234772,2.17591333389282,391.0,200.291473388672,0.166238144040108,0.0,12.0,1196.40649414062,0.245645403862,9.0,0.0,1.0,0.444444447755814,69.2036437988281,0.0,0.0,0.747142970561981,1.0,0.170732736587524,21.3672943115234,0.0,0.0,1.65968954563141,0.0,90.2273025512695,1.0,2.53753423690796,5.58496236801147,62.0926132202148,1.0,3.10514354705811,384.194030761719,809.109252929688,29.2526836395264,24.0,12.0,2.0,28.0,3.0,0.0,0.0,0.0,1.0,0.692337870597839,1.28890609741211,0.0,0.0,16.1938775510204,0.800000011920929,0.155708998441696,0.0357142857142857,4.0,6.02055164954029,0.0,4.59484910964966,2.33333333333333,104.474418640137,0.0,0.0,-220.022201538086,10.6924905776978,0.0,15.9999418258667,3.0,8.0,-22.6960048675537,143.647201538086,1.0,1.0,1.0,12.6072568893433,0.0,5.18460464477539,11.8999996185303,7.4696249961853,0.199315741658211,5.75286388397217,1.21640956401825,3.63587737083435,4.50429058074951,142.0,16.4219207763672,18.3096237182617,0.0,3.43170738220215,11.6858720779419,5.76025676727295,2.33435201644897,0.0,10.9136419296265,0.0,1.52248334884644,424.449401855469,10.2500095367432,0.0,1.02271699905396,4.0,0.0,0.0,0.0,1.0,9.78564262390137,85.5888,7.89913558959961,47.0,15.681097984314,0.0,0.0,11.0,6.41362047195435,0.0,5.16561126708984,1.0,0.323717057704926,1048.06005859375,0.367337614297867,-0.681745290756226,-1.13530004024506,-0.0703242421150208,0.0,28.0,0.0,28.0,0.260079950094223,2.0,0.0,9.39435195922852,2.77999997138977,1.51622176170349,8.0,0.0,0.0,78.13,0.0335747338831425,18.0,1132.0,0.676282942295074,16.1938781738281,-0.359740793704987,1.42424595355988,0.0,6.02055168151855,0.0514924451708794,2.33333325386047,0.252856999635696,0.0,44.4935150146484,0.0,0.944173991680145,218.259323120117,0.0,312.19199180603,0.0,459.652221679688,1.65199995040894,0.0,0.0,2.4911732673645,16.6183490753174,0.436927646398544,183.902557373047,0.0,21.7404842376709,0.0,28.6468143463135,0.0,-387.297180175781,74.2200012207031,0.0,31.3209190368652,-39.9509620666504,4.83660221099854,48.7558479309082,1.70031785964966,0.0,9.52715587615967,0.0,0.259667009115219,54.306022644043,0.103427432477474,14.2630453109741,0.0,106.264053344727,0.0,5.0,2.0,56.4026641845703,1693.7197265625
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,2.7714,476.984619140625,1.0,0.16666667163372,6.0,582.19140625,0.0,0.0,446.965545654297,14.0,46.0,0.0,0.0,198.562622070312,0.0,0.0,0.0,0.082793116569519,0.0,0.681429803371429,0.0,0.0,-0.00583294266834855,0.0,-0.0110231041908264,0.0833333358168602,0.5,0.0,-0.00359321758151054,0.471362560987473,0.131445854902267,0.0,-0.0235103368759155,0.0,0.0,0.0,2.58942441178078e-06,0.0,1.44384729862213,88.0,-53.082706451416,0.0277777779847383,0.0,6.0,195.57112121582,0.043919637799263,6.0,0.0,0.0,0.5,33.8008193969727,0.0,0.0,1.0,0.0,0.254386872053146,0.333333343267441,0.0,0.0,0.408175408840179,0.0,8.50139999389648,0.0,0.335099399089813,4.32192802429199,6.95320463180542,0.0,0.335171967744827,164.21435546875,84.1798858642578,10.9854068756104,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.300785630941391,0.486785292625427,0.0,0.0,8.1,1.0,0.0124225998297334,0.1,0.0,3.40828402366864,0.0,18.003927230835,2.28571428571429,82.9013061523438,0.0,0.0,-42.4970321655273,8.33725643157959,1.0,34.9688529968262,0.0,2.0,-8.7043399810791,0.0,0.0,1.0,0.0,5.70700454711914,0.0,3.53151726722717,11.9989995956421,2.97706913948059,0.240463420748711,2.16996240615845,1.16188931465149,3.30192732810974,1.28942108154297,46.0,7.56047773361206,5.65685415267944,0.0,0.688795149326324,4.69837713241577,1.91817283630371,0.464182257652283,0.0,4.26396894454956,0.0,0.191982254385948,381.511413574219,3.00332260131836,0.0,0.0202860198915005,4.0,0.0,0.0,0.0,0.0,1.95252978801727,40.274,1.44913530349731,11.0,5.54307842254639,0.0,0.0,6.0,0.919957399368286,0.0,0.19245009124279,2.0,0.569568932056427,106.040000915527,0.346048295497894,-0.291973561048508,0.697700023651123,-0.0598026961088181,0.0,10.0,0.0,10.0,0.175369933247566,3.0,0.0,3.62490272521973,1.67999994754791,0.0,5.0,0.0,0.0,45.82,4.67145582661033e-07,9.0,120.0,0.430431038141251,8.10000038146973,-0.275413900613785,0.220648407936096,0.0,3.40828394889832,0.028794439509511,2.28571438789368,0.0,0.0,18.1111717224121,0.0,0.0,62.6496505737305,0.0,153.523996353149,0.0,32.1155853271484,2.77900004386902,0.0,0.0,0.0,4.19105815887451,0.520732641220093,217.297058105469,0.0,6.048828125,1.0,19.6216793060303,0.0,-111.391242980957,34.1399993896484,0.0,13.2248544692993,-22.8154106140137,1.44868838787079,18.6744976043701,0.788675129413605,1.0,1.40419375896454,0.0,0.169794052839279,16.5642127990723,0.246834740042686,1.49826681613922,0.0,12.4963006973267,0.0,2.0,0.0,9.44629096984863,437.894836425781
+InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,4.0,1.6855,1602.69787597656,0.0,0.566635370254517,12.0,2346.9404296875,0.116153903305531,4.0,2416.79931640625,31.0,102.0,0.0,2.0,2171.73168945312,0.0,2.0,0.0,0.301696985960007,2.0,0.671094357967377,0.0,0.0,-0.235018447041512,0.0833333358168602,0.134829267859459,0.467015862464905,0.25,0.0,-0.0747206136584282,0.444322109222412,0.541706025600433,0.0,0.0228452831506729,0.0,0.0,0.0,1.85345494747162,0.025000000372529,2.76528906822205,250.0,49.8276786804199,0.111510708928108,0.0,12.0,952.90185546875,0.0945532098412514,8.0,0.0,2.0,0.5,73.0108184814453,0.0,0.0,0.724181652069092,0.0,0.204854264855385,2.62074136734009,0.0,3.36358571052551,1.21802508831024,1.0,78.5282974243164,1.0,1.87801253795624,5.24792766571045,35.5790977478027,0.0,2.08670425415039,307.385528564453,518.4736328125,33.5988006591797,19.0,12.0,0.0,21.0,1.0,0.0,0.0,0.0,2.0,0.4915931224823,3.38449597358704,0.0,0.0279508493840694,13.9591836734694,1.0,0.151062950491905,0.0952380952380952,0.0,5.78,0.0242240689694881,6.3824143409729,2.49215792320173,145.505599975586,0.0,0.0,-245.427368164062,12.5015048980713,0.0,15.9959239959717,2.0,2.0,-22.2655601501465,155.821762084961,1.0,2.0,2.0,10.0623569488525,0.0,5.12747764587402,11.8500003814697,5.91300821304321,0.140312731266022,4.28967475891113,1.27058696746826,13.9952611923218,3.18034100532532,102.0,13.2946825027466,12.3981561660767,0.0,2.31329822540283,9.23201751708984,3.34914088249207,1.50150609016418,0.0,8.22828578948975,3.70107173919678,0.722434997558594,409.121612548828,7.10593748092651,0.0,0.418590992689133,10.0,0.0,0.0,0.0,2.0,6.46253728866577,68.174,5.09084510803223,32.0,10.848165512085,0.0,0.0,10.0,2.90990948677063,0.0,2.09917163848877,0.0,0.455900281667709,747.039978027344,0.308728784322739,-0.768976628780365,1.8396999835968,-0.0697627738118172,2.0,21.0,0.0,21.0,0.26398441195488,0.0,0.0,5.64556932449341,2.67000007629395,0.0,7.0,0.0,0.0,65.18,0.170854240655899,6.0,617.0,0.544099688529968,13.9591836929321,-0.345643043518066,0.917744398117065,1.0,5.78000020980835,0.0594728663563728,2.49215793609619,0.275818377733231,0.0,38.2055168151855,0.0,0.0,173.655426025391,0.0,240.17699432373,0.5,292.908264160156,1.55400002002716,0.0,0.0,0.0,18.9814205169678,0.343536198139191,257.557861328125,0.0,15.7584838867188,0.0,21.268913269043,0.0,-434.428253173828,65.1800003051758,0.0,22.3289241790771,-39.4120178222656,3.46419262886047,33.017219543457,1.23125290870667,0.0,6.82648849487305,0.0,0.482728719711304,35.2110366821289,0.156459599733353,9.75944805145264,0.0,81.4720306396484,0.0680413842201233,4.0,0.0,37.0965042114258,1329.27807617188
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,2.0,2.0042,884.426574707031,0.0,0.248005643486977,11.0,1210.79284667969,0.0,2.0,1122.134765625,22.0,62.0,0.0,2.0,653.528442382812,0.0,0.0,0.0,0.030766174197197,0.0,0.71962559223175,0.0,0.0,-0.00985705945640802,0.0,-0.00288031622767448,0.136082768440247,0.0,0.0,0.00240391958504915,0.553089141845703,0.310875236988068,0.0,-0.012502770870924,0.0,2.0,0.0,0.0128740556538105,0.0,4.05284881591797,108.0,124.665954589844,0.0481125228106976,0.0,11.0,329.480010986328,0.0796118155121803,5.0,0.200000002980232,0.0,0.400000005960464,35.8461608886719,0.0,0.0,0.883814334869385,0.0,0.329637408256531,3.96540641784668,0.0,0.0,0.681285560131073,0.0,56.2523994445801,0.0,0.897791862487793,4.58496236801147,15.9189805984497,0.0,1.00145995616913,242.187301635742,221.834732055664,19.2727336883545,12.0,10.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,0.311004221439362,0.198559358716011,0.0,0.0,8.59171597633136,0.666666686534882,0.0689458549022675,0.0,0.0,3.39506172839506,0.0,6.80574464797974,1.5625,42.2734489440918,0.0,0.0,-38.7209358215332,9.69633007049561,0.0,14.0040845870972,2.0,2.0,-5.96160554885864,41.7929992675781,0.0,0.0,2.0,6.61880207061768,0.0,6.12990617752075,11.8500003814697,3.81538414955139,0.195686236023903,2.78960061073303,1.28850972652435,6.12046384811401,1.98952960968018,62.0,8.55204200744629,11.106315612793,0.0,1.35858237743378,5.7876935005188,3.27963590621948,0.871011316776276,0.0,5.14408445358276,0.0,0.386894524097443,317.915649414062,4.40559387207031,0.0,0.200391709804535,6.0,0.0,0.0,0.0,0.0,3.62037038803101,52.7728,2.80134654045105,18.0,8.11459350585938,0.0,0.0,8.0,1.53337299823761,0.0,1.00923633575439,0.0,0.326712608337402,397.019989013672,0.404165148735046,-0.299256801605225,-0.445600003004074,-0.0460745841264725,0.0,13.0,0.0,13.0,0.126750335097313,0.0,0.0,4.82208347320557,2.33999991416931,0.0,4.0,0.0,0.0,52.04,0.00158653117250651,12.0,176.0,0.673287391662598,8.59171581268311,-0.302935808897018,0.616706669330597,0.0,3.3950617313385,0.0535787306725979,1.5625,0.116185694932938,0.0,26.4679298400879,0.0,0.0,87.1168746948242,0.0,148.123996734619,0.0,79.7958755493164,0.129999995231628,0.0,0.0,0.0,6.93256902694702,0.543777883052826,117.521354675293,0.0,9.61207008361816,0.0,12.7199764251709,0.0,-107.645263671875,52.0400009155273,0.0,13.3323707580566,-16.5734272003174,1.94548285007477,18.6647415161133,0.743570029735565,0.0,3.09814167022705,0.0,0.191642731428146,18.9971122741699,0.135505944490433,4.32624292373657,2.0,24.2371730804443,0.0,2.0,0.0,12.9971113204956,763.947143554688
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,6.0,2.7477,1084.03588867188,1.0,0.25,10.0,1453.76782226562,0.0,4.0,1123.6640625,23.0,84.0,0.0,2.0,1042.0419921875,0.0,1.0,0.0,0.490651518106461,2.0,,0.0,0.0,-0.26998382806778,0.235702261328697,-0.0687616541981697,0.287457466125488,0.481411129236221,0.0,0.266496360301971,,0.474854648113251,0.721124768257141,-0.261955767869949,0.0,0.0,0.0,,0.113077633082867,1.36675357818604,292.0,236.940032958984,0.111281804740429,0.0,10.0,455.629364013672,0.113859154284,11.0,0.0,0.0,0.454545468091965,31.051456451416,0.0,0.0,0.875317454338074,0.0,0.339600324630737,2.52506470680237,0.0,0.0,0.644113481044769,0.0,25.4272003173828,0.0,0.842595636844635,5.08746290206909,,2.0,0.737662374973297,322.842956542969,359.873291015625,14.6717014312744,17.0,10.0,1.0,18.0,2.0,0.0,0.0,0.0,4.0,0.35037836432457,0.0327610000967979,0.0,0.0,13.4320987654321,0.833333313465118,0.0239986199885607,0.222222222222222,0.0,6.25,0.0,3.81054401397705,3.48444444444444,35.1124649047852,0.0,1.0,-39.1398963928223,10.134165763855,1.0,31.9720726013184,0.0,4.0,-6.69515705108643,50.9634704589844,0.0,4.0,2.0,9.04774475097656,0.0,3.41172909736633,11.9989995956421,5.20305967330933,,3.64736795425415,,1.55034387111664,2.49326467514038,84.0,12.2507123947144,6.06319618225098,0.0,1.73439431190491,8.20270824432373,,0.934232831001282,0.0,7.15861511230469,0.0,0.554020643234253,357.782409667969,5.67093706130981,1.0,0.299924612045288,3.0,0.0,1.0,0.0,1.0,4.38314771652222,63.3815,3.01582217216492,20.0,,0.0,0.0,0.0,2.28707909584045,4.0,1.37520980834961,2.0,0.210162177681923,304.089996337891,,-0.234267950057983,-0.180999994277954,-0.0400731973350048,1.0,18.0,0.0,18.0,0.277929544448853,4.0,0.0,,1.35000002384186,0.0,10.0,0.0,0.0,144.71,,17.0,578.0,0.789837837219238,13.4320983886719,-0.349673211574554,0.880432844161987,0.0,6.25,0.0358944348990917,3.48444437980652,0.124682538211346,0.0,28.5887584686279,0.0,0.0,131.960723876953,0.0,248.178997039795,1.65096366405487,147.096725463867,2.51999998092651,0.458566069602966,0.0,0.0,5.99699735641479,,85.9029235839844,0.0,13.9912424087524,0.0,27.6655807495117,0.0,-95.7560577392578,144.710006713867,0.0,24.6336917877197,-16.3797550201416,2.32489705085754,34.6294898986816,1.03745746612549,0.0,3.03617382049561,0.0,,28.6263103485107,0.258689552545547,3.48097133636475,0.0,,0.0,6.0,0.0,28.0518188476562,940.749633789062
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,6.0,-1.8507,1103.51428222656,0.0,0.0,0.0,1424.59582519531,0.0,8.0,1278.39721679688,35.0,94.0,0.0,4.0,1029.44421386719,0.0,2.0,0.0,0.753251075744629,4.0,0.751900434494019,0.0,0.0,-0.441086739301682,0.0,-0.143017560243607,0.136082768440247,0.814325273036957,7.0,0.321773022413254,0.546134531497955,0.368390560150146,0.0,0.0094056436792016,0.0,0.0,0.0,1.36022317409515,0.0,0.799082517623901,328.0,79.0370941162109,0.0500000007450581,0.0,0.0,1176.33459472656,0.0781284347176552,10.0,0.0,4.0,0.5,89.9532470703125,0.0,0.0,0.537810921669006,0.0,0.156540989875793,1.19055080413818,0.0,0.0,0.796075522899628,2.0,62.8157997131348,4.0,1.12242066860199,5.24792766571045,30.066951751709,6.0,1.01459801197052,304.904052734375,675.751281738281,27.6687126159668,19.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,4.0,0.586748540401459,7.55260324478149,0.0,0.0,15.39,1.0,0.0,0.2,0.0,7.1358024691358,0.0,5.04212188720703,5.12,119.883644104004,0.0,0.0,-265.695129394531,8.95776844024658,0.0,15.9979333877563,0.0,0.0,-33.0588264465332,245.31657409668,0.0,4.0,2.0,10.4495258331299,0.0,4.39067077636719,11.994402885437,6.06146907806396,0.254086852073669,4.61840295791626,1.41949903964996,7.38071346282959,2.9039888381958,94.0,13.8280630111694,7.64750289916992,0.0,2.15783953666687,9.02487754821777,2.26785445213318,1.25642240047455,0.25,8.4978551864624,0.0,0.727217972278595,285.454467773438,5.77702951431274,0.0,0.359160959720612,0.0,0.0,0.0,0.0,2.0,5.39387178421021,59.5068,3.32986688613892,24.0,11.0651187896729,0.0,0.0,0.0,2.39103484153748,1.0,1.06531405448914,2.0,0.425545006990433,954.080017089844,0.204955264925957,-0.94312483072281,-2.74819993972778,-0.11734727025032,2.0,20.0,0.0,20.0,0.283178865909576,3.0,0.0,7.43704175949097,1.78999996185303,0.0,9.0,0.0,3.0,108.2,0.12292892485857,5.0,808.0,0.574454963207245,15.3900003433228,-0.347937911748886,1.27315032482147,0.0,7.13580226898193,0.0521292798221111,5.11999988555908,0.462189078330994,0.0,37.6366882324219,0.0,0.0,161.834243774414,0.0,252.144994735718,0.100000001490116,358.669219970703,-1.40199995040894,0.872871577739716,0.0,0.0,14.6857509613037,0.436175614595413,225.866973876953,0.0,26.0073127746582,0.0,23.5378284454346,0.0,-500.583343505859,,2.0,22.9902210235596,-62.2845344543457,2.09341287612915,32.2040863037109,1.56294882297516,0.0,3.94405841827393,0.0,0.437188893556595,28.5945777893066,0.118181943893433,4.2277512550354,0.0,64.0737686157227,0.0,6.0,0.0,25.8980331420898,983.791687011719
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,4.0,2.2754,769.311462402344,0.0,0.117851130664349,6.0,978.442321777344,0.0,3.0,908.439636230469,28.0,64.0,0.0,2.0,700.105895996094,2.0,1.0,0.0,0.29498416185379,1.0,0.781320512294769,0.0,0.0,-0.144952550530434,0.0,-0.0213297419250011,0.0680413842201233,0.0,1.0,0.0125794867053628,0.526559293270111,0.164266422390938,0.142857149243355,-0.0158577356487513,0.0,0.0,0.0,0.497738659381866,0.0,3.47920727729797,182.0,243.58479309082,0.0240562614053488,0.0,6.0,605.310729980469,0.0344681032001972,9.0,0.0,1.0,0.444444447755814,43.3859062194824,0.25,0.0,0.804227888584137,0.0,0.259790599346161,2.40685200691223,0.0,0.0,0.435097366571426,0.0,58.6713981628418,1.0,0.557734251022339,4.80735492706299,27.75048828125,3.0,0.544049918651581,347.6103515625,465.88916015625,21.4321517944336,14.0,6.0,0.0,14.0,0.0,0.0,0.0,0.0,3.0,0.316794484853745,0.31360000371933,0.0,0.0,12.0714285714286,0.800000011920929,0.0196418557316065,0.214285714285714,1.0,5.77777777777778,0.0,6.59210014343262,3.96,46.9816780090332,0.0,0.0,-62.9677886962891,8.71209526062012,0.0,15.9982624053955,0.0,3.0,-9.9151029586792,88.4177017211914,0.0,3.0,2.0,8.31918334960938,0.0,4.73648548126221,11.9962491989136,4.39743566513062,0.386638075113297,2.81415867805481,1.12127375602722,2.33481526374817,1.58411419391632,64.0,10.5520420074463,7.18844223022461,0.0,1.07918167114258,6.63022899627686,1.6912008523941,0.628866016864777,0.0,5.83466577529907,0.0,0.280694365501404,363.218200683594,3.91976571083069,0.0,0.139237225055695,3.0,0.0,0.0,0.0,1.0,3.25076985359192,57.4212,2.28936100006104,17.0,14.4819755554199,0.0,0.0,6.0,1.36763274669647,0.0,0.818795144557953,0.0,0.230330571532249,602.039978027344,0.116779707372189,-0.308703482151031,-0.560000002384186,-0.0486094057559967,1.0,14.0,0.0,14.0,0.161145329475403,4.0,0.0,12.2930355072021,2.11999988555908,0.0,8.0,0.0,2.0,67.84,0.0343695282936096,11.0,328.0,0.769669413566589,12.0714282989502,-0.371994137763977,1.03155922889709,0.0,5.77777767181396,0.0474544912576675,3.96000003814697,0.195772081613541,0.111111111938953,30.7391014099121,0.0,2.00593781471252,156.993316650391,0.0,180.121995925903,0.0,210.41227722168,0.867999970912933,0.0,0.0,2.05947661399841,9.67952919006348,0.333554714918137,104.02555847168,0.0,17.8808975219727,0.0,16.268913269043,0.0,-139.421569824219,67.8399963378906,0.0,15.4948320388794,-21.9537525177002,1.60537827014923,20.712760925293,1.01474142074585,0.0,2.43320798873901,0.0,0.261159688234329,19.2144832611084,0.163485750555992,2.93088245391846,1.0,52.5804443359375,0.0,4.0,0.0,16.8548202514648,703.625732421875
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,3.0,0.5566,452.955139160156,0.0,0.16666667163372,6.0,567.394409179688,0.0,2.0,430.126800537109,17.0,42.0,0.0,3.0,150.62841796875,0.0,0.0,0.0,0.09298737347126,1.0,0.669731736183167,0.0,0.0,-0.0189520716667175,0.0,-0.0267242919653654,0.0680413842201233,0.0,0.0,-0.000209629492019303,0.555632054805756,0.20412415266037,0.0,-0.0197017807513475,0.0,0.0,0.0,0.0456435307860374,0.0,4.34026145935059,67.0,117.166534423828,0.0240562614053488,0.0,6.0,353.015106201172,0.0385360643267632,5.0,0.25,0.0,0.400000005960464,48.1346588134766,0.0,0.0,0.727083802223206,1.0,0.339764535427094,1.65096366405487,0.0,0.0,0.342518478631973,0.0,39.6609001159668,0.0,0.306271016597748,4.16992521286011,9.17892742156982,0.0,0.298112750053406,225.72981262207,238.37174987793,23.9942665100098,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.244108095765114,2.4121196269989,0.0,0.0,7.11111111111111,0.666666686534882,0.0215165745466948,0.0,0.0,2.72222222222222,0.0,10.4308443069458,1.70414201183432,36.2919540405273,0.0,0.0,-38.3244781494141,7.89214658737183,0.0,15.9949169158936,0.0,3.0,-8.06996631622314,91.2339935302734,0.0,0.0,3.0,4.83396482467651,0.0,4.93480730056763,11.8500003814697,2.53899097442627,0.227999225258827,1.81825315952301,1.27219247817993,1.65096366405487,1.05158722400665,42.0,6.85337114334106,5.85380077362061,0.0,0.572996973991394,4.19837713241577,2.22709369659424,0.32458508014679,0.0,3.87279200553894,0.0,0.0909610167145729,243.059097290039,2.86036610603333,0.0,0.00621129991486669,3.0,0.0,0.0,0.0,1.0,1.81676292419434,36.9316,1.33160018920898,10.0,6.26672077178955,0.0,0.0,6.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.324754774570465,217.029998779297,0.355384230613708,-0.342942595481873,-1.55309998989105,-0.0722132548689842,0.0,9.0,0.0,9.0,0.163956075906754,0.0,0.0,3.99398350715637,1.78999996185303,0.0,4.0,0.0,0.0,72.27,0.00728347897529602,9.0,84.0,0.675245225429535,7.11111116409302,-0.358840972185135,0.713062167167664,0.0,2.72222232818604,0.0717761367559433,1.70414197444916,0.272916167974472,0.0,18.8963432312012,0.0,0.0,75.4599151611328,0.0,116.078997612,0.0,79.68603515625,0.180000007152557,0.0,0.0,0.0,8.02111721038818,0.529183447360992,108.563278198242,0.0,7.42565584182739,0.0,10.4944448471069,0.0,-114.643341064453,72.2699966430664,0.0,9.66446208953857,-24.1403923034668,1.47827804088593,13.3289251327515,0.760079681873322,0.0,1.55802857875824,0.0,0.187377035617828,11.8823909759521,0.206305131316185,2.07593297958374,2.0,15.8516464233398,0.0,3.0,0.0,5.02445030212402,417.245635986328
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,3.0,1.1209,490.998901367188,0.0,0.0833333358168602,6.0,658.041564941406,0.0,0.0,461.595001220703,16.0,52.0,0.0,1.0,220.76725769043,0.0,0.0,0.0,0.358482718467712,1.0,0.73182600736618,0.0,0.0,-0.242228090763092,0.117851130664349,0.0846905708312988,0.234708055853844,0.0,1.0,-0.0559304244816303,0.542904615402222,0.330230087041855,0.447213590145111,0.0349875167012215,0.0,0.0,0.0,0.103418245911598,0.0294627826660872,8.03401374816895,86.0,129.561004638672,0.0580769516527653,0.0,6.0,370.766510009766,0.058547168970108,5.0,0.0,0.0,0.400000005960464,54.0904998779297,0.0,0.0,0.649886846542358,1.0,0.344112575054169,1.65096366405487,0.0,0.0,0.343271672725677,0.0,38.6888008117676,0.0,0.418364018201828,4.32192802429199,8.58684635162354,0.0,0.357420712709427,241.832214355469,253.212158203125,24.8332290649414,10.0,6.0,0.0,11.0,1.0,0.0,0.0,0.0,0.0,0.192386731505394,0.126736000180244,0.0,0.0,6.69421487603306,0.666666686534882,0.0138888889923692,0.0,2.0,2.56,0.0,12.1323194503784,1.2409972299169,39.755615234375,0.0,0.0,-41.6264038085938,7.54720163345337,0.0,15.996919631958,0.0,3.0,-10.3600997924805,123.976257324219,0.0,0.0,1.0,5.20286798477173,0.0,4.73680686950684,11.8500003814697,2.94723916053772,0.277190685272217,2.03756427764893,1.10679316520691,2.44948983192444,1.35615253448486,52.0,6.97469139099121,6.89817905426025,0.0,0.885225236415863,4.86017322540283,1.78105938434601,0.499630033969879,0.0,4.36928701400757,0.0,0.21403905749321,230.127166748047,3.55187177658081,0.0,0.0907282754778862,3.0,0.0,0.0,0.0,1.0,2.93724489212036,34.2298,2.07214522361755,11.0,6.34335374832153,0.0,0.0,6.0,1.23621129989624,0.0,0.668470025062561,0.0,0.31705766916275,199.029998779297,0.280775666236877,-0.331977516412735,-0.356000006198883,-0.0826235190033913,0.0,11.0,0.0,11.0,0.215978667140007,0.0,0.0,4.45887613296509,1.89999997615814,0.5,4.0,0.0,0.0,38.69,0.016303401440382,9.0,108.0,0.68294233083725,6.69421482086182,-0.3603635430336,0.715079665184021,0.0,2.55999994277954,0.0701298788189888,1.24099719524384,0.350113123655319,0.0,18.7267570495605,0.0,0.0,85.6336135864258,0.0,132.073996543884,0.0,89.6632843017578,1.14199995994568,0.0,0.0,0.0,8.79353141784668,0.438888520002365,112.271202087402,0.0,10.3912420272827,0.0,12.3234071731567,0.0,-117.55436706543,38.689998626709,0.0,12.6604595184326,-29.2572708129883,1.29197371006012,17.7670211791992,0.622008442878723,0.0,1.95425176620483,0.0,0.125000014901161,12.9925518035889,0.207999840378761,2.23966002464294,0.0,15.7514982223511,0.0,3.0,0.0,7.77074480056763,427.274810791016
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,2.0,2.1438,700.18017578125,0.0,0.0833333358168602,6.0,916.058227539062,0.0,0.0,743.60791015625,22.0,60.0,0.0,0.0,491.456451416016,0.0,0.0,0.0,0.304060280323029,0.0,0.78868567943573,0.0,0.0,-0.235097572207451,0.117851130664349,0.0804841443896294,0.234708055853844,0.0,2.0,0.0111519182100892,0.528391182422638,0.310301214456558,0.0,-0.0127060227096081,0.0,0.0,0.0,0.551491558551788,0.0294627826660872,0.9182870388031,140.0,112.596580505371,0.0580769516527653,0.0,6.0,428.597747802734,0.0647992268204689,7.0,0.0,0.0,0.428571432828903,42.3143768310547,0.0,0.0,0.885973989963531,0.0,0.321401596069336,1.65096366405487,0.0,0.0,0.457979053258896,0.0,50.7649993896484,1.0,0.592117011547089,4.58496236801147,16.5365123748779,0.0,0.54393869638443,274.58642578125,269.568298339844,18.1188087463379,12.0,6.0,1.0,13.0,1.0,0.0,1.0,0.0,2.0,0.235702261328697,1.08201599121094,0.0,0.0,8.59171597633136,0.75,0.0138888889923692,0.153846153846154,2.0,3.80622837370242,0.0,7.99985551834106,1.8595041322314,70.7209243774414,0.0,0.0,-69.4284820556641,8.81363296508789,0.0,15.9959192276001,1.0,3.0,-10.56321144104,49.7810554504395,0.0,2.0,0.0,6.74721813201904,0.0,5.35444307327271,11.8500003814697,3.8936824798584,0.338824450969696,2.68041300773621,1.24912142753601,5.57554531097412,1.81702029705048,60.0,8.38890552520752,8.83114051818848,0.0,1.23458707332611,5.89817810058594,1.52137672901154,0.725934505462646,0.0,4.91881608963013,0.0,0.385899424552917,386.795196533203,4.09520864486694,0.0,0.20709490776062,3.0,0.0,0.0,0.0,0.0,3.47019290924072,46.466,2.41545534133911,14.0,9.64570236206055,0.0,0.0,6.0,1.60457706451416,1.0,1.09054040908813,0.0,0.371045917272568,397.019989013672,0.157725870609283,-0.364264994859695,1.04019999504089,-0.0554211735725403,0.0,13.0,0.0,13.0,0.206222757697105,3.0,0.0,7.57283353805542,2.33999991416931,0.5,6.0,0.0,3.0,18.46,0.0571748502552509,8.0,197.0,0.62895405292511,8.59171581268311,-0.316523164510727,0.617459833621979,0.0,3.80622839927673,0.0415020473301411,1.85950410366058,0.11402602493763,0.0,25.8719291687012,0.0,1.86186528205872,119.877914428711,0.0,152.107995986938,0.0,117.687126159668,2.47099995613098,0.0,0.0,0.669432938098907,7.91024208068848,0.389005750417709,161.989837646484,0.0,14.7640695571899,0.0,13.5489377975464,,-159.029449462891,18.4599990844727,0.0,14.3283681869507,-24.1955699920654,1.32770919799805,19.1028366088867,0.537457466125488,0.0,2.12406396865845,0.0,0.331724494695663,15.3283681869507,0.162219822406769,2.34669089317322,0.0,32.5360221862793,0.0,2.0,0.0,10.9962759017944,621.01220703125
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.0,1.7088,1254.04626464844,1.0,0.0833333358168602,6.0,1661.89782714844,0.0,1.0,1510.95178222656,20.0,56.0,0.0,1.0,1443.50720214844,1.0,0.0,0.0,0.229153513908386,0.0,0.729540884494781,0.0,0.0,-0.0825120359659195,0.117851130664349,-0.0231492687016726,0.253436774015427,0.5,0.0,0.0242553763091564,0.482885956764221,0.244929805397987,0.333333343267441,-0.0857987850904465,0.0,0.0,0.0,0.0869079977273941,0.0456435456871986,0.8985475897789,122.0,70.8190383911133,0.0735306888818741,0.0,6.0,377.945617675781,0.0750136449933052,7.0,0.0,0.0,0.428571432828903,39.1136665344238,0.0,0.25,0.919647336006165,0.0,0.358369529247284,1.65096366405487,0.0,0.0,1.77220225334167,0.0,14.4237003326416,0.0,2.76216554641724,4.58496236801147,14.6326169967651,0.0,2.30330276489258,230.54508972168,223.264022827148,16.5337829589844,12.0,6.0,0.0,12.0,0.0,0.0,0.0,0.0,2.0,1.1253889799118,0.719612896442413,0.0,0.111803397536278,10.0833333333333,0.75,0.0263523142784834,0.166666666666667,1.0,4.296875,0.0,4.09258890151978,2.49307479224377,62.3364677429199,0.0,0.0,-60.3677597045898,8.158766746521,1.0,16.0169315338135,0.0,3.0,-8.81227684020996,31.3593196868896,0.0,2.0,1.0,13.3237657546997,0.0,3.57327485084534,11.9989995956421,9.11863040924072,0.256979703903198,6.98641395568848,1.04629945755005,1.65096366405487,5.09321546554565,56.0,14.4244394302368,5.85380077362061,0.0,3.88431334495544,9.66594505310059,2.54144835472107,1.76038193702698,0.0,8.35203170776367,0.0,1.07954955101013,358.911804199219,6.38686609268188,0.0,0.621914625167847,3.0,0.0,0.0,0.0,0.0,5.5659065246582,46.2284,3.55050802230835,16.0,8.11153411865234,0.0,0.0,6.0,2.33011746406555,0.0,1.62145793437958,2.0,0.409269422292709,268.049987792969,0.313312917947769,-0.396343916654587,-0.848299980163574,-0.0578569173812866,0.0,12.0,0.0,12.0,0.175470590591431,2.0,0.0,5.48317766189575,1.67999994754791,0.0,6.0,0.0,0.0,81.07,0.0107141258195043,11.0,198.0,0.590730547904968,10.0833330154419,-0.372166901826859,0.572074174880981,0.0,4.296875,0.0423648618161678,2.49307489395142,0.0803526490926743,0.0,22.2603435516357,0.0,0.825481832027435,89.97509765625,0.0,160.087996482849,0.0,87.1335067749023,1.20899999141693,0.0,0.0,0.965489387512207,6.45265865325928,0.448170512914658,159.726043701172,0.0,11.2576560974121,0.0,15.0433835983276,0.0,-154.681594848633,69.3899993896484,0.0,14.1034860610962,-22.5798835754395,2.63327765464783,18.767578125,1.46423423290253,0.0,4.59542989730835,0.0,0.115243017673492,19.2107582092285,0.132277294993401,4.79465436935425,1.0,23.9552326202393,0.176776692271233,4.0,0.0,13.519003868103,1106.587890625
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.0,2.422,748.883422851562,0.0,0.0833333358168602,11.0,990.101684570312,0.0,1.0,836.441589355469,20.0,56.0,0.0,1.0,432.028717041016,0.0,0.0,0.0,0.0153828430920839,0.0,0.825667262077332,0.0,0.0,-0.00503009604290128,0.0,-0.00247596204280853,0.151374712586403,0.0,0.0,-0.000175877154106274,0.535498678684235,0.282117545604706,0.0,-9.36767992243404e-06,0.0,2.0,0.0,0.00695415772497654,0.0,5.29404306411743,108.0,83.2594375610352,0.0518340393900871,0.0,11.0,264.883636474609,0.0737416818737984,6.0,0.0,0.0,0.5,30.5363864898682,0.0,0.0,0.942234098911285,0.0,0.431352555751801,1.65096366405487,0.0,0.0,0.482122391462326,0.0,52.7025985717773,0.0,0.609116733074188,4.45943164825439,13.2150812149048,0.0,0.679712653160095,230.532363891602,161.628890991211,17.5837860107422,11.0,10.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.262891709804535,0.564151227474213,0.0,0.0,7.63888888888889,1.0,0.0277777779847383,0.0,0.0,3.1640625,0.0,9.4139461517334,1.6,55.6404876708984,0.0,0.0,-39.0101852416992,9.15949249267578,0.0,14.0030794143677,2.0,1.0,-4.89356088638306,21.8242511749268,0.0,0.0,1.0,6.11880207061768,0.0,5.73497915267944,11.8500003814697,3.60405921936035,0.284595340490341,2.60658812522888,1.24029564857483,8.78097438812256,1.773521900177,56.0,7.68179845809937,10.6178750991821,0.0,1.20779895782471,5.36017322540283,2.29919290542603,0.829344630241394,0.0,4.72284078598022,0.0,0.363746374845505,355.981018066406,3.80187177658081,0.0,0.17153961956501,7.0,0.0,0.0,0.0,0.0,3.1080687046051,48.3604,2.60960268974304,14.0,8.02958583831787,0.0,0.0,8.0,1.43704426288605,0.0,0.811929047107697,0.0,0.38981169462204,331.010009765625,0.286340147256851,-0.2733014523983,0.75110000371933,-0.0342837981879711,0.0,12.0,0.0,12.0,0.123880438506603,0.0,0.0,5.72343921661377,2.45000004768372,0.0,5.0,0.0,0.0,26.02,0.000866066780872643,11.0,144.0,0.61018830537796,7.63888883590698,-0.302460759878159,0.42781001329422,0.0,3.1640625,0.0465419292449951,1.60000002384186,0.0577658712863922,0.0,24.7011375427246,0.0,0.0,87.0963439941406,0.0,134.116996765137,0.0,61.0642471313477,1.67700004577637,0.0,0.0,0.0,6.64324712753296,0.518250107765198,147.272918701172,0.0,9.17886257171631,0.0,11.3599882125854,0.0,-103.254737854004,26.0200004577637,0.0,12.1661853790283,-12.952600479126,1.29197371006012,16.3323707580566,0.622008442878723,0.0,1.95425176620483,0.0,0.186546847224236,14.3323707580566,0.177004963159561,2.71106457710266,1.0,21.3361797332764,0.0,1.0,0.0,8.33237075805664,657.628723144531
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.0,1.7579,464.388854980469,0.0,0.0833333358168602,6.0,490.266815185547,0.0,1.0,399.434936523438,17.0,46.0,0.288675129413605,0.0,189.687911987305,0.0,0.0,0.0,0.17878982424736,0.0,0.870695114135742,0.16666667163372,0.0,-0.0882934257388115,0.0,-0.00176034099422395,0.268728733062744,0.0,1.0,0.000579445681069046,0.56175422668457,0.294627815485001,0.0,7.68957906984724e-05,0.16666667163372,0.0,0.0833333358168602,0.362268000841141,0.0,0.324019610881805,79.0,112.39900970459,0.087630569934845,0.0,6.0,217.264892578125,0.0826685503125191,5.0,0.0,0.0,0.400000005960464,29.4686241149902,0.0,0.0,0.900502264499664,0.0,0.538754999637604,1.0,0.0,0.0,0.314661234617233,0.0,39.464900970459,0.0,0.331264495849609,4.16992521286011,9.16506958007812,1.0,0.273924201726913,215.484420776367,146.960556030273,13.6520900726318,9.0,6.0,0.0,10.0,1.0,0.0,0.0,0.0,1.0,0.179558381438255,1.03002202510834,0.0,0.0,5.76,0.666666686534882,0.0277777779847383,0.1,1.0,2.31952662721893,0.0,17.076904296875,0.996539792387543,32.8399047851562,0.0,0.0,-22.396842956543,8.1713809967041,0.0,15.9974184036255,1.0,1.0,-5.03867053985596,31.6969757080078,0.0,1.0,0.0,5.07945680618286,0.0,5.11977910995483,11.9967775344849,3.13198447227478,0.276117414236069,2.23265886306763,1.19293653964996,6.94562911987305,1.3380241394043,46.0,6.10444784164429,6.08555364608765,0.0,0.860139191150665,4.46632671356201,1.55109667778015,0.491639584302902,0.0,3.73552012443542,0.0,0.172737121582031,286.872863769531,2.64982986450195,0.0,0.0783464834094048,5.0,0.0,0.0,0.0,0.0,2.07697582244873,35.135,1.44570577144623,9.0,6.4097146987915,0.0,0.0,5.0,0.589255630970001,1.0,0.333333343267441,0.0,0.323588132858276,252.009994506836,0.24199153482914,-0.220687374472618,1.01489996910095,-0.0496485605835915,0.0,10.0,0.0,10.0,0.106728918850422,0.0,0.0,4.49634981155396,2.23000001907349,0.0,4.0,0.0,0.0,12.53,0.0565185844898224,6.0,87.0,0.676411867141724,5.76000022888184,-0.388844400644302,0.461313456296921,0.0,2.31952667236328,0.0428543090820312,1.27999997138977,0.099497728049755,0.0,20.216344833374,0.0,0.0,68.6468353271484,0.0,112.086997032166,0.0,46.8172035217285,1.00499999523163,0.0,0.0,0.0,4.34914398193359,0.425363212823868,103.085418701172,0.0,10.6616563796997,0.0,9.77446937561035,0.0,-70.3043365478516,12.5299997329712,0.0,10.6641836166382,-15.8165340423584,0.70710676908493,10.3320922851562,0.333333343267441,0.0,0.916666686534882,0.0,0.205819115042686,9.66418361663818,0.156108051538467,0.942809045314789,0.0,18.1013412475586,0.0,1.0,1.0,5.66418409347534,410.767578125
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,1.0994,25.1212348937988,0.0,0.0,0.0,10.5563592910767,0.0,0.0,0.0,6.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,0.0,0.554946601390839,0.0,0.0,-0.0280794370919466,0.0,-0.00705485558137298,0.0,0.0,0.0,0.0,0.801995575428009,0.0,0.0,0.0,0.0,0.0,0.0,4.45256942427363e-10,0.0,9.8094720840454,6.0,57.5939674377441,0.0,0.0,0.0,89.1654739379883,0.0,2.0,0.0,0.0,0.5,30.1223907470703,0.0,0.0,0.817284107208252,0.0,0.752966582775116,0.0,0.0,0.0,0.0,0.0,10.1890001296997,2.0,0.0,2.58496260643005,0.785393536090851,0.0,0.0,184.694290161133,52.8179550170898,12.9007005691528,3.0,0.0,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.294957607984543,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,0.0,42.8963813781738,0.0,39.6291999816895,0.0,0.0,-11.3329610824585,3.85553574562073,0.0,19.0001316070557,0.0,0.0,-5.36963033676147,56.9698371887207,0.0,0.0,0.0,1.66242146492004,0.0,2.7268283367157,11.9978256225586,0.626466155052185,0.256140738725662,0.154303357005119,2.02424478530884,0.0,0.0,6.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.615145206451416,0.0,0.0,0.70710676908493,0.0,0.0,254.824783325195,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.305,0.0,0.0,1.89190638065338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.407641172409058,19.0100002288818,0.325145691633224,-0.116575188934803,0.543099999427795,-0.0552340820431709,0.0,2.0,0.0,2.0,0.116314359009266,3.0,0.0,1.27676117420197,1.57000005245209,0.0,1.0,0.0,2.0,0.0,2.35348296406812e-10,2.0,4.0,0.592358827590942,3.0,-0.25181770324707,0.169399827718735,0.0,2.0,0.0413756333291531,0.0,0.182715907692909,0.0,6.07737922668457,0.0,1.0,57.5866889953613,1.0,43.019998550415,0.0,16.468355178833,1.08800005912781,0.0,0.0,0.0,4.02236890792847,0.655269145965576,127.100326538086,0.0,4.48262119293213,1.0,4.50204420089722,0.0,-36.3475189208984,0.0,0.0,2.58178520202637,-17.2216892242432,0.0,1.58178508281708,0.0,0.0,0.0,0.0,0.566980123519897,0.0,0.329684108495712,0.0,0.0,2.67729997634888,0.0,0.0,0.0,0.0,36.8776245117188
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,1.0,4.2956,1343.06982421875,0.0,0.843189537525177,6.0,1959.61437988281,0.235702261328697,0.0,1870.52038574219,40.0,84.0,0.0,1.0,1646.66882324219,7.0,0.0,0.0,0.0542099289596081,1.0,0.968703031539917,0.0,2.0,-0.022729180753231,0.0,0.00218277052044868,0.0555555559694767,0.0,0.0,-0.00586500903591514,0.582756280899048,0.16666667163372,0.0,0.00385320861823857,0.0,0.0,0.0,1.08292472362518,0.0,0.674640536308289,154.0,319.353179931641,0.020833333954215,0.0,6.0,491.031311035156,0.050983615219593,6.0,0.0,0.0,0.333333343267441,18.9706420898438,0.0,0.0,0.982159912586212,1.0,0.3845494389534,3.53277564048767,0.0,3.88393425941467,2.54504346847534,0.0,72.6567001342773,0.0,3.04190325737,5.0,37.5613098144531,7.0,4.01235008239746,422.082214355469,394.914520263672,11.4750375747681,16.0,6.0,0.0,16.0,0.0,,0.0,,2.0,2.86690592765808,16.0632629394531,,0.5,14.0625,0.5,0.465287566184998,0.125,0.0,4.3491124260355,0.144337564706802,2.48599767684937,3.25,53.9133453369141,,0.0,-50.4431648254395,10.7237062454224,0.0,15.9949188232422,3.0,4.0,-3.93377780914307,9.36269092559814,0.0,2.0,1.0,11.6019144058228,,6.2446436882019,11.8900003433228,5.8783073425293,0.205011203885078,6.70864915847778,1.33689796924591,0.5,2.8702826499939,84.0,12.723614692688,5.11154460906982,0.0,1.92223536968231,7.03171062469482,3.58947730064392,1.46375644207001,0.0,8.38072967529297,1.41421353816986,0.662971496582031,515.448547363281,4.80670404434204,0.0,0.305070132017136,2.0,0.0,0.0,0.0,1.0,3.95738744735718,70.2438,3.03390645980835,25.0,11.8794393539429,0.0,0.0,3.0,1.39334714412689,0.0,0.768928706645966,0.0,0.195744723081589,1360.01000976562,0.302158802747726,-0.183145433664322,4.00790023803711,-0.0142824789509177,0.0,16.0,0.0,16.0,0.0809597671031952,3.0,0.0,7.20703744888306,3.0,0.0,5.0,,0.0,20.23,0.0911595746874809,7.0,392.0,0.804255306720734,14.0625,-0.359840601682663,0.752488732337952,2.0,4.34911251068115,0.021865077316761,3.25,0.0178401116281748,5.04674816131592,43.2050323486328,0.0,3.97268962860107,221.513473510742,0.0,196.163994789124,0.0,207.255569458008,4.46000003814697,0.0,,9.26410293579102,6.02222871780396,0.37735390663147,102.729026794434,5.76183605194092,26.236967086792,0.0,16.7744693756104,,-96.1167831420898,20.2299995422363,0.0,16.3320922851562,-7.49560499191284,4.23766851425171,26.6641845703125,3.44887828826904,,6.63111352920532,0.25,0.376787781715393,26.3283672332764,0.232796147465706,9.6698064804077,0.0,77.4554672241211,0.577350258827209,1.0,0.0,27.3246440887451,1162.05151367188
+InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,2.0,5.2626,3216.98950195312,0.0,0.754972636699677,23.0,5078.75244140625,0.0,2.0,5863.98095703125,40.0,158.0,0.0,0.0,5287.232421875,0.0,0.0,0.0,0.261925518512726,0.0,0.811855494976044,0.0,0.0,-0.0587289072573185,0.0,-0.0845136046409607,0.351851850748062,0.142857149243355,0.0,0.00877221021801233,0.523402154445648,0.775404095649719,0.0,0.0161082707345486,0.0,2.0,0.0,0.155359640717506,0.0,2.57997918128967,500.0,114.829467773438,0.141901090741158,0.0,11.0,892.810119628906,0.263590276241302,11.0,0.0,4.0,0.454545468091965,58.8779792785645,0.0,0.0,0.888208627700806,0.0,0.212748482823372,25.6713905334473,0.0,0.0,2.29503870010376,0.0,111.360397338867,0.0,3.74004077911377,5.70043992996216,54.294246673584,0.0,5.36875486373901,381.966430664062,525.376220703125,26.6650428771973,26.0,10.0,8.0,31.0,0.0,0.0,0.0,0.0,0.0,0.864859580993652,5.27253437042236,0.0,0.0,16.9094693028096,0.833333313465118,0.252060204744339,0.0,0.0,6.25,0.0,7.17366075515747,2.29362880886427,173.399490356445,0.0,0.0,-238.502563476562,12.4715404510498,0.0,15.9959268569946,8.0,2.0,-20.9095268249512,72.5641479492188,2.0,0.0,0.0,13.8994007110596,0.0,5.91391229629517,11.8500003814697,8.87833309173584,0.343564391136169,7.15392780303955,1.11452436447144,15.2157716751099,5.9295802116394,158.0,17.4134845733643,39.3146438598633,0.0,4.77788686752319,12.7540197372437,3.60784125328064,3.78488421440125,0.0,11.9073858261108,0.0,2.50413107872009,576.539245605469,11.6396503448486,0.0,1.79771137237549,4.0,0.0,0.0,0.0,0.0,10.9224720001221,101.685,10.1002359390259,58.0,18.0419311523438,0.0,0.0,14.0,7.91218423843384,0.0,6.62304544448853,2.0,0.411547631025314,1375.02001953125,0.199969783425331,-0.566063702106476,2.29620003700256,-0.0496268235146999,0.0,31.0,0.0,31.0,0.175849720835686,0.0,0.0,14.2787313461304,3.88000011444092,0.0,10.0,0.0,0.0,34.14,0.00861103180795908,24.0,1377.0,0.588452398777008,16.9094696044922,-0.293625175952911,0.809387564659119,0.0,6.25,0.0410798117518425,2.29362869262695,0.111791357398033,0.0,53.1791038513184,0.0,0.0,247.935684204102,0.0,320.261991500854,0.0,341.023468017578,2.8840000629425,0.0,0.0,0.0,17.30837059021,0.50713038444519,267.136962890625,0.0,17.2208976745605,0.0,27.5489387512207,0.0,-367.433868408203,34.1399993896484,0.0,31.6641845703125,-32.2129364013672,5.4715256690979,49.328369140625,1.69578456878662,0.0,10.4888219833374,0.0,0.0839918255805969,60.6567344665527,0.126797273755074,17.8303298950195,0.0,80.3395919799805,0.0,2.0,2.0,59.3209190368652,2527.49169921875
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,1.0,2.1951,381.131378173828,0.0,0.0,0.0,380.83154296875,0.0,1.0,334.722686767578,27.0,32.0,0.0,1.0,226.124649047852,2.0,0.0,0.0,0.0831926763057709,1.0,0.746533513069153,0.0,0.0,-0.0340108722448349,0.0,-0.00637883879244328,0.0,0.0,5.0,-0.00116552773397416,0.50649619102478,0.0,0.0,-4.08006890211254e-05,0.0,0.0,0.0,0.909343302249908,0.0,7.48652458190918,74.0,307.621673583984,0.0,0.0,0.0,280.251281738281,0.0,6.0,0.0,0.0,0.5,22.254150390625,0.0,0.0,0.884396493434906,0.0,0.525565028190613,0.0,0.0,0.0,0.439748793840408,0.0,35.0635986328125,0.0,0.402236461639404,4.16992521286011,16.427547454834,3.0,0.249767690896988,340.053649902344,255.850051879883,14.8196868896484,9.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,5.0,0.20412415266037,1.58911240100861,0.0,0.0,9.0,1.0,0.0,0.625,0.0,6.125,0.0,8.51650524139404,4.5,12.0804452896118,0.0,0.0,-9.08910274505615,8.34881782531738,0.0,15.9979429244995,0.0,0.0,-2.76923060417175,43.0606422424316,1.0,5.0,1.0,6.56009769439697,0.0,4.37945222854614,11.9962921142578,3.95518612861633,0.215287834405899,2.59907650947571,1.40876221656799,4.61053943634033,1.8014749288559,32.0,7.11288404464722,3.49413561820984,0.0,0.917309939861298,4.34606504440308,2.0736517906189,0.497562438249588,0.0,2.8247504234314,0.0,0.208887293934822,329.424987792969,2.12062644958496,0.0,0.0,0.0,0.0,0.0,6.0,1.0,1.18972265720367,40.3918,0.577350258827209,8.0,7.85792303085327,0.0,0.0,0.0,0.288675129413605,4.0,0.0,0.0,0.087069071829319,604.010009765625,0.263893097639084,-0.0655091553926468,-1.26059997081757,-0.0199590604752302,1.0,8.0,0.0,8.0,0.0723837167024612,9.0,0.0,4.87492799758911,2.23000001907349,0.0,5.0,0.0,7.0,20.23,0.115723110735416,0.0,104.0,0.912930905818939,9.0,-0.421305805444717,0.68687230348587,0.0,6.125,0.0397859290242195,4.5,0.115603499114513,0.16666667163372,26.8842735290527,0.0,3.60465431213379,126.665092468262,0.0,112.086997032166,0.0,95.3004684448242,2.85500001907349,0.0,0.0,0.70710676908493,5.52012014389038,0.390562117099762,32.4319763183594,0.0,19.6777267456055,0.0,9.77446937561035,0.0,-24.4012184143066,20.2299995422363,0.0,8.33209228515625,-7.43446350097656,0.55258584022522,8.33209228515625,0.20412415266037,0.0,0.594861328601837,0.0,0.511703908443451,8.66418361663818,0.278763711452484,0.306186228990555,0.0,33.4779319763184,0.0,1.0,1.0,6.66418409347534,391.716217041016
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,5.0,1.5216,1768.42504882812,0.0,0.310543835163116,11.0,2545.02294921875,0.0,5.0,2806.00244140625,40.0,106.0,0.0,1.0,2423.27490234375,2.0,2.0,0.0,0.372330754995346,1.0,0.729826927185059,0.0,0.0,-0.134614482522011,0.078567422926426,-0.237602576613426,0.337101519107819,0.0,2.0,0.313766151666641,0.493001341819763,0.464726060628891,0.0,-0.166544139385223,0.0,0.0,0.0,1.49955523014069,0.0430331490933895,3.37200546264648,276.0,313.582244873047,0.146298781037331,0.0,6.0,971.138732910156,0.186105743050575,8.0,0.0,2.0,0.5,51.3958320617676,0.0,0.0,0.8401899933815,0.0,0.197721540927887,7.18623638153076,0.0,0.0,1.41859936714172,0.0,81.4896011352539,1.0,2.19773721694946,5.32192802429199,42.6765098571777,4.0,2.86741495132446,433.589630126953,760.617736816406,28.9185466766357,20.0,6.0,0.0,22.0,2.0,0.0,0.0,0.0,2.0,0.637149393558502,0.198559358716011,0.0,0.0,14.9173553719008,1.0,0.12681370973587,0.0909090909090909,0.0,6.40582726326743,0.0,7.07239151000977,2.97890751757707,66.4357147216797,0.0,1.0,-116.543807983398,11.6757907867432,0.0,15.9949207305908,1.0,1.0,-12.4433574676514,88.4703216552734,0.0,2.0,2.0,11.8218698501587,0.0,5.32110548019409,11.8500003814697,7.08599138259888,0.161405935883522,5.25204038619995,1.43494558334351,6.98670530319214,3.92032742500305,106.0,14.1125192642212,12.2722549438477,0.0,2.98904967308044,9.70270824432373,3.99523639678955,2.18924808502197,0.0,8.60268783569336,0.0,1.25271391868591,465.126678466797,7.38558292388916,0.0,0.684713006019592,5.0,0.0,0.0,0.0,1.0,6.39795684814453,73.6922,5.51894855499268,35.0,12.1711921691895,0.0,0.0,6.0,3.77314305305481,3.0,2.60329508781433,0.0,0.216777488589287,1384.05004882812,0.328253477811813,-0.380278468132019,0.445600003004074,-0.0406022556126118,1.0,22.0,0.0,22.0,0.157709419727325,2.0,0.0,6.67640113830566,2.55999994277954,0.0,7.0,0.0,2.0,62.77,0.123205281794071,8.0,721.0,0.783222496509552,14.9173555374146,-0.346929401159286,1.37395572662354,0.0,6.40582704544067,0.0522375404834747,2.97890758514404,0.159809976816177,0.200000002980232,44.937858581543,0.0,2.53990054130554,240.033920288086,0.0,252.191994667053,0.908560276031494,421.07568359375,0.644999980926514,1.44224953651428,0.0,3.48638963699341,16.009220123291,0.465034157037735,120.007369995117,0.0,25.8241405487061,0.0,22.2144203186035,0.0,-210.521026611328,62.7700004577637,1.0,23.8553771972656,-22.4772853851318,3.07113313674927,34.2121505737305,1.24098742008209,0.0,5.35698843002319,0.0,0.476910144090652,38.8211784362793,0.12494046241045,8.27023887634277,0.0,94.846534729004,0.0,4.0,3.0,36.3504867553711,1481.31555175781
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,4.0,-1.0575,98.657096862793,0.0,0.0,0.0,85.888069152832,0.0,4.0,36.246208190918,10.0,16.0,0.0,4.0,0.0,0.0,0.0,0.0,0.128116071224213,3.0,0.662307560443878,0.0,0.0,-0.0889514610171318,0.0,0.0218615531921387,0.0,0.0,0.0,0.00303186709061265,0.592740476131439,0.0,0.0,0.0,0.0,0.0,0.0,0.148825392127037,0.0,4.2451810836792,19.0,47.6350288391113,0.0,0.0,0.0,322.144287109375,0.0,3.0,0.333333343267441,1.0,0.333333343267441,63.7604141235352,1.41421353816986,0.0,0.553122937679291,0.0,0.316656291484833,0.0,0.0,0.0,0.0322748608887196,1.0,16.2616004943848,0.0,0.0,3.32192802429199,2.6092381477356,0.0,0.0,175.975891113281,186.284942626953,30.4311504364014,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.0559016987681389,0.448900014162064,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,8.57612895965576,4.0,39.0562705993652,0.0,1.0,-41.3442764282227,5.55325508117676,0.0,15.9979429244995,0.0,0.0,-10.1426525115967,135.992172241211,0.0,1.0,4.0,2.52456378936768,0.0,4.0774974822998,11.9969720840454,1.01228189468384,0.274520546197891,0.492944359779358,1.29652059078217,0.0,0.136718511581421,16.0,4.28445720672607,0.0,1.0,0.0,2.27005553245544,0.883233606815338,0.0,0.0,1.80209517478943,0.0,0.0,168.324569702148,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,17.6786,0.0,2.0,3.43288159370422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.42173445224762,61.0400009155273,0.257286339998245,-0.446440607309341,-0.670000016689301,-0.109521619975567,1.0,4.0,0.0,4.0,0.241836562752724,5.0,0.0,2.40082263946533,1.12999999523163,0.0,2.0,0.0,0.0,82.13,0.0433529056608677,5.0,18.0,0.57826554775238,5.0,-0.356193482875824,0.612141609191895,0.0,2.25,0.0999982804059982,4.0,0.446877062320709,0.0,9.19596481323242,0.0,0.0,53.5524101257324,0.0,70.0309991836548,0.0,56.6896286010742,-0.663999974727631,0.0,0.0,0.0,9.26070880889893,0.459867894649506,128.340866088867,0.0,4.14603519439697,0.0,6.85443305969238,0.0,-135.859344482422,82.129997253418,0.0,5.02445030212402,-33.3292617797852,0.40824830532074,5.63310527801514,0.40824830532074,0.0,0.0,0.0,0.243912234902382,2.91345405578613,0.208636328577995,0.0,1.0,6.35770225524902,0.0,4.0,0.0,0.0,112.678321838379
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,4.0,1.2418,814.649597167969,0.0,0.0,6.0,889.694152832031,0.0,2.0,830.741027832031,30.0,84.0,0.577350258827209,0.0,705.812133789062,0.0,0.0,0.0,0.666455984115601,0.0,0.988411009311676,0.40824830532074,0.0,-0.286281794309616,0.0,-0.177387833595276,0.25,0.0,4.0,0.11322183907032,0.588958144187927,0.353553384542465,0.0,0.119487747550011,0.333333343267441,0.0,0.235702261328697,0.510223031044006,0.0,0.128363832831383,280.0,216.000915527344,0.0758903026580811,0.0,6.0,802.990051269531,0.0782360136508942,10.0,0.0,0.0,0.5,60.9581184387207,0.0,0.0,0.81369662284851,0.0,0.239195823669434,1.53261888027191,0.0,0.0,0.33905890583992,0.0,61.7322006225586,0.0,0.359042286872864,5.0,40.8571472167969,4.0,0.391287118196487,367.561584472656,568.552612304688,24.0554141998291,16.0,6.0,0.0,18.0,2.0,0.0,0.0,0.0,6.0,0.371785014867783,0.0259210001677275,0.0,0.0,11.1111111111111,1.0,0.0,0.333333333333333,4.0,5.10416666666667,0.0,9.08043003082275,2.83111111111111,78.6785202026367,0.0,0.0,-121.701713562012,8.2209587097168,0.0,15.9989681243896,0.0,2.0,-19.1570167541504,96.714225769043,0.0,6.0,0.0,8.92552185058594,0.0,4.70726680755615,11.996711730957,5.48871374130249,0.385150015354156,4.00755071640015,1.29855012893677,7.43807697296143,2.14869022369385,84.0,10.7946825027466,10.8086843490601,0.0,1.22457730770111,7.89897966384888,2.17075705528259,0.797466158866882,0.0,6.94010877609253,0.0,0.427195847034454,422.408050537109,4.67423439025879,0.0,0.23789669573307,4.0,0.0,0.0,0.0,0.0,3.44684481620789,56.912,2.67354035377502,17.0,17.5074901580811,0.0,0.0,6.0,1.79911375045776,2.0,1.19570577144623,0.0,0.291955649852753,784.039978027344,0.123990185558796,-0.451603591442108,-0.160999998450279,-0.0710867270827293,0.0,18.0,0.0,18.0,0.107248842716217,2.0,0.0,14.8265104293823,2.33999991416931,1.17598414421082,9.0,0.0,0.0,43.52,0.029143126681447,8.0,509.0,0.708044350147247,11.1111106872559,-0.391443938016891,1.09521901607513,0.0,5.10416650772095,0.0463386289775372,3.76923084259033,0.186303362250328,0.0,33.6631011962891,0.0,0.0,190.80940246582,0.0,208.127994537354,0.0,295.148315429688,0.569999992847443,0.0,0.0,0.0,12.4877014160156,0.398881435394287,151.560668945312,0.0,22.9688987731934,0.0,19.0978755950928,,-234.437484741211,43.5200004577637,0.0,20.6567363739014,-36.9027061462402,1.10172760486603,20.6567363739014,0.81649661064148,0.0,1.40824830532074,0.0,0.310710489749908,20.5414905548096,0.0680282711982727,1.83155286312103,0.0,74.7860336303711,0.0,4.0,2.0,17.1028366088867,714.406616210938
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,3.0,-0.6616,158.43928527832,0.0,0.0,0.0,145.985885620117,0.0,3.0,90.6749114990234,14.0,20.0,0.0,1.0,17.6913776397705,1.0,0.0,0.0,0.191675037145615,0.0,0.491822421550751,0.0,0.0,-0.126619562506676,0.0,0.0494062379002571,0.0,0.0,1.0,-0.0129287652671337,0.542772173881531,0.0,0.0,-0.00569543149322271,0.0,0.0,0.0,0.592693269252777,0.0,3.65405464172363,29.0,124.955474853516,0.0,0.0,0.0,208.062057495117,0.0,4.0,0.0,0.0,0.5,32.8107681274414,0.0,1.0,0.724868595600128,0.0,0.361595064401627,0.0,0.0,0.0,0.148442402482033,0.0,24.0685005187988,0.0,0.0430331490933895,3.58496260643005,4.81192207336426,2.0,0.0,195.294845581055,152.967666625977,15.2563714981079,6.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,2.0,0.105409257113934,0.895862221717834,0.0,0.0,6.0,1.0,0.0,0.4,0.0,3.2,0.0,14.9524297714233,3.0,18.6845455169678,0.0,0.0,-14.634955406189,6.63375473022461,0.0,16.0059242248535,0.0,0.0,-4.66304874420166,73.0843124389648,0.0,2.0,1.0,3.7172691822052,0.0,3.48014998435974,11.9888429641724,1.77543461322784,0.146404847502708,0.935856580734253,1.45196139812469,0.5,0.500542044639587,20.0,4.99156379699707,0.0,0.0,0.0745356008410454,2.80806040763855,1.30525076389313,0.0,0.0,1.92166829109192,0.0,0.0,192.549911499023,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,22.6314,0.0,4.0,4.02567195892334,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.264797866344452,139.029998779297,0.324231773614883,-0.207406967878342,-0.94650000333786,-0.0660848468542099,0.0,5.0,0.0,5.0,0.280887871980667,6.0,0.0,2.1277277469635,1.46000003814697,0.0,3.0,0.0,2.0,46.33,0.14722840487957,4.0,31.0,0.735202133655548,6.0,-0.361410588026047,0.575858294963837,0.0,3.20000004768372,0.057433757930994,3.0,0.275131374597549,0.0,13.6163444519043,0.0,1.15470051765442,51.8769950866699,0.0,80.0459985733032,0.0,40.6334495544434,-1.20700001716614,0.0,0.0,0.0,4.05261421203613,0.455678075551987,70.3393783569336,0.0,9.70365619659424,0.0,7.49444532394409,0.0,-55.0943870544434,46.3300018310547,1.0,6.02445030212402,-17.5543975830078,0.577350258827209,6.05202198028564,0.288675129413605,0.0,0.288675129413605,0.0,0.4535111784935,5.0517430305481,0.258777588605881,0.0,1.0,10.4836330413818,0.0,3.0,0.0,1.33209192752838,172.325439453125
+InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,5.0,3.4424,2105.9287109375,0.0,0.789851784706116,11.0,3148.51123046875,0.201184466481209,5.0,3249.5712890625,32.0,102.0,0.0,1.0,2841.99560546875,1.0,0.0,0.0,0.327840328216553,0.0,0.832484781742096,0.0,0.0,-0.119722232222557,0.0,-0.0148145323619246,0.138888895511627,1.30139529705048,1.0,-0.00402208371087909,0.541041076183319,0.230348020792007,0.0,0.0249638855457306,0.0,2.0,0.0,0.527045071125031,0.0,0.265892773866653,240.0,71.7480926513672,0.0486111119389534,0.0,11.0,851.342041015625,0.0879636183381081,8.0,0.0,0.0,0.5,60.8688621520996,0.0,0.0,0.721111834049225,0.0,0.155511260032654,3.96540641784668,0.0,0.0,2.22471976280212,0.0,77.581901550293,0.0,2.94812321662903,5.24792766571045,42.0913047790527,2.0,3.5958423614502,330.401092529297,477.518676757812,20.9045543670654,19.0,10.0,0.0,20.0,0.0,0.0,0.0,0.0,3.0,1.17948949337006,0.00204304000362754,0.0,0.092813789844513,15.39,1.0,0.266069859266281,0.15,0.0,5.41311134235172,0.0267930347472429,2.41375732421875,3.02958579881657,152.360626220703,0.0,0.0,-220.202178955078,12.8143854141235,0.0,31.9751644134521,2.0,2.0,-23.5411396026611,164.280227661133,0.0,3.0,1.0,11.1157712936401,0.0,6.77820587158203,11.9989995956421,7.34200096130371,0.276292860507965,6.17821025848389,1.22994482517242,7.25204372406006,4.41410636901855,102.0,14.2591485977173,12.1917543411255,0.0,2.95358514785767,8.77100372314453,3.60617876052856,2.08060169219971,0.0,9.11066246032715,0.0,1.38348722457886,424.773895263672,6.72455835342407,0.0,0.927955090999603,6.0,0.0,0.0,0.0,0.0,5.2823429107666,73.1364,4.24597978591919,33.0,13.8570346832275,0.0,0.0,8.0,2.91572117805481,0.0,2.3995349407196,4.0,0.4390988945961,747.070007324219,0.260241717100143,-0.634616315364838,0.0452000014483929,-0.06784488260746,0.0,20.0,0.0,20.0,0.322378873825073,5.0,0.0,9.72381114959717,2.00999999046326,0.0,7.0,0.0,2.0,111.06,0.038034476339817,17.0,630.0,0.5609011054039,15.3900003433228,-0.290040284395218,0.810653328895569,0.0,5.41311120986938,0.0354883447289467,3.02958583831787,0.278888165950775,0.0,39.8963088989258,4.0,1.64560854434967,194.624130249023,0.0,286.268997192383,0.0,281.284362792969,-0.216000005602837,0.0,2.0,0.918299555778503,12.3139133453369,0.432103395462036,258.653015136719,0.0,26.5036907196045,0.0,34.7133712768555,0.0,-373.823333740234,111.059997558594,0.0,37.3484191894531,-39.9643058776855,4.78191518783569,44.1635322570801,2.9243700504303,0.0,7.21552610397339,0.0,0.256800264120102,46.6720008850098,0.165305271744728,9.8835391998291,1.0,74.4296035766602,0.492799282073975,5.0,0.0,46.502368927002,1779.25756835938
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,6.4955,1946.03723144531,0.0,0.38490018248558,12.0,2693.67822265625,0.096225045621395,0.0,2666.55395507812,28.0,98.0,0.0,0.0,2458.00244140625,0.0,0.0,0.0,0.181655734777451,0.0,0.674894511699677,0.0,0.0,-0.0869998782873154,0.0,-0.0154476864263415,0.16666667163372,0.0,0.0,0.012772997841239,0.488753169775009,0.262891709804535,0.0,0.0449863858520985,0.0,0.0,0.0,1.69161534309387,0.0,0.0,290.0,-165.710800170898,0.0555555559694767,0.0,12.0,677.854797363281,0.095069095492363,10.0,0.0,0.0,0.5,56.5313148498535,0.0,0.0,1.0,0.0,0.124397866427898,3.34162521362305,0.0,1.99053585529327,2.37673115730286,0.0,93.4157028198242,0.0,3.64608716964722,5.24792766571045,30.7460689544678,1.0,4.33341360092163,240.456253051758,252.07014465332,15.7860927581787,19.0,12.0,0.0,20.0,0.0,0.0,0.0,0.0,3.0,2.48497605323792,23.1062870025635,0.0,0.420848786830902,15.39,1.0,0.326477825641632,0.15,0.0,6.18549346016647,0.105212196707726,8.82912158966064,3.98615916955017,262.637084960938,0.0,0.0,-275.322296142578,13.3603820800781,0.0,34.9729804992676,2.0,4.0,-26.3468112945557,0.0,1.0,3.0,0.0,13.3656196594238,0.0,6.19721698760986,11.9985179901123,7.34349346160889,0.225651398301125,7.31953859329224,1.42560839653015,8.69190216064453,3.8926100730896,98.0,14.0436058044434,15.6241292953491,0.0,2.88878059387207,8.8760290145874,2.25025057792664,1.95020616054535,0.0,8.93171310424805,2.30940103530884,1.02205514907837,646.623291015625,6.13676261901855,0.0,0.878574252128601,8.0,0.0,0.0,0.0,0.0,5.08907318115234,85.037,4.08747339248657,28.0,10.776068687439,0.0,0.0,10.0,2.3177433013916,0.0,1.95164883136749,0.0,0.628135502338409,499.049987792969,0.20881924033165,-0.658474028110504,4.80690002441406,-0.0630123019218445,0.0,20.0,0.0,20.0,0.306619226932526,5.0,0.0,6.83420276641846,2.45000004768372,0.0,9.0,0.0,2.0,0.0,0.156978890299797,6.0,678.0,0.371864497661591,15.3900003433228,-0.144389227032661,0.389825314283371,1.0,6.18549346923828,0.0244131200015545,3.98615908622742,0.0,0.0,41.5411376953125,0.0,0.0,155.484619140625,0.0,345.418991088867,0.0,162.994430541992,4.05600023269653,0.0,0.0,0.0,10.2076559066772,0.495589077472687,406.167053222656,0.0,11.9388628005981,5.0,57.5637664794922,0.0,-425.78466796875,0.0,0.0,29.7586860656738,-40.7452239990234,3.20785856246948,65.800422668457,2.37293410301208,5.0,5.42788887023926,0.0,0.441266179084778,47.5173721313477,0.265073329210281,7.53105354309082,0.0,67.5369262695312,0.288675129413605,0.0,1.0,55.3243217468262,1673.93530273438
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,1.9352,136.303680419922,0.0,0.0,0.0,101.137573242188,0.0,0.0,0.0,6.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0571735762059689,0.0,0.725713610649109,0.0,0.0,-0.0317894145846367,0.0,0.00320262531749904,0.0,0.0,0.0,0.0,0.799564301967621,0.0,0.0,0.0,0.0,0.0,0.0,8.63997096089975e-10,0.0,23.1741695404053,9.0,-65.9180068969727,0.0,0.0,0.0,79.5407104492188,0.0,2.0,0.0,1.0,0.5,28.557243347168,0.0,0.0,1.0,0.0,0.398324877023697,0.0,0.0,0.0,0.0,0.0,20.460599899292,2.0,0.0,3.0,1.40311598777771,0.0,0.0,110.907089233398,30.6591644287109,10.4713592529297,4.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.454568654298782,2.84934401512146,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,28.8183193206787,0.0,50.8782730102539,0.0,0.0,-14.064793586731,7.83088684082031,0.0,34.9701538085938,0.0,0.0,-5.20389080047607,0.0,0.0,0.0,0.0,3.47489356994629,0.0,5.76896047592163,11.998706817627,1.48744678497314,0.207124724984169,1.44464087486267,2.02095031738281,0.0,0.0,12.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.94813632965088,0.0,0.0,1.73205077648163,0.0,0.0,287.732177734375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.846,0.0,0.0,2.42800378799438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.614547491073608,13.0200004577637,0.390500366687775,-0.169885560870171,1.68799996376038,-0.0628566592931747,0.0,3.0,0.0,3.0,0.201657861471176,4.0,0.0,1.47986733913422,1.46000003814697,0.0,1.0,0.0,2.0,0.0,3.55846685451411e-10,2.0,9.0,0.385452479124069,4.0,-0.148938372731209,0.10655452311039,0.0,1.33333337306976,0.0363927260041237,,0.0,0.0,9.21358585357666,0.0,0.0,31.9115390777588,0.0,94.9279975891113,0.0,8.82162857055664,1.93299996852875,0.0,0.0,1.0,3.01294708251953,0.570684134960175,176.825103759766,0.0,3.0264139175415,2.0,19.4255065917969,0.0,-48.8815460205078,0.0,0.0,6.90347480773926,-18.0858840942383,0.0,14.6162281036377,0.577350258827209,2.0,0.0,0.0,0.650701820850372,0.0,0.589040040969849,0.0,0.0,3.83111977577209,0.0,0.0,0.0,0.0,162.377029418945
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.0,2.2306,550.556274414062,0.0,0.16666667163372,6.0,689.138488769531,0.0,1.0,527.331237792969,17.0,42.0,0.0,1.0,186.023178100586,1.0,0.0,0.0,0.0420913361012936,0.0,0.629954278469086,0.0,0.0,-0.0126595860347152,0.0,-0.000765896809753031,0.0680413842201233,0.0,0.0,-0.0187067035585642,0.495492368936539,0.20412415266037,0.0,0.0152538828551769,0.0,0.0,0.0,0.100562371313572,0.0,3.12268447875977,67.0,31.8705081939697,0.0240562614053488,0.0,6.0,208.364929199219,0.0652223899960518,5.0,0.0,0.0,0.400000005960464,32.7854766845703,0.0,0.0,0.896997570991516,0.0,0.490968286991119,1.65096366405487,0.0,0.0,0.626712560653687,0.0,43.5037994384766,0.0,0.5552698969841,4.16992521286011,9.06584930419922,1.0,0.69042432308197,185.211227416992,113.989967346191,11.2536144256592,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.416653126478195,1.04407525062561,0.0,0.0,7.11111111111111,0.666666686534882,0.0481125228106976,0.0,0.0,2.72222222222222,0.0,17.1208877563477,1.70414201183432,51.9137954711914,0.0,0.0,-31.9508266448975,8.62907695770264,0.0,34.9688529968262,1.0,3.0,-7.28965282440186,34.8716773986816,0.0,0.0,1.0,5.94329452514648,0.0,5.96118974685669,11.9935121536255,3.09365582466125,0.187514409422874,2.43734574317932,1.15191423892975,1.65096366405487,1.47638130187988,42.0,6.85337114334106,5.85380077362061,0.0,0.791878700256348,4.19837713241577,2.40981817245483,0.556764721870422,0.0,3.87279200553894,0.0,0.157722011208534,303.680267333984,2.86036610603333,0.0,0.0138888889923692,3.0,0.0,0.0,0.0,0.0,1.81676292419434,40.6014,1.33160018920898,10.0,6.02519130706787,0.0,0.0,5.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.452931135892868,217.020004272461,0.399957120418549,-0.278760671615601,1.02180004119873,-0.0635998770594597,0.0,9.0,0.0,9.0,0.074270598590374,0.0,0.0,3.51481056213379,2.00999999046326,0.0,4.0,0.0,0.0,26.02,0.016690319404006,7.0,84.0,0.54706883430481,7.11111116409302,-0.336401283740997,0.336698621511459,0.0,2.72222232818604,0.0332404375076294,1.70414197444916,0.103002451360226,0.0,20.9343433380127,0.0,1.14471423625946,62.7036170959473,0.0,133.536996841431,0.0,38.5915222167969,1.08200001716614,0.0,0.0,1.5,3.80993294715881,0.519956469535828,153.340713500977,0.0,8.50565624237061,1.0,17.0727424621582,0.0,-94.3749694824219,26.0200004577637,0.0,11.1179227828979,-21.5318603515625,1.47827804088593,16.2358455657959,0.760079681873322,1.0,1.55802857875824,0.0,0.136465340852737,14.4020309448242,0.201653018593788,2.07593297958374,1.0,15.9428091049194,0.0,1.0,0.0,8.56019496917725,508.080657958984
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,2.0,4.8286,1598.05151367188,0.0,0.191638320684433,12.0,2143.703125,0.0,0.0,2271.841796875,40.0,98.0,0.0,2.0,2004.98266601562,2.0,0.0,0.0,0.112795472145081,2.0,0.878959596157074,0.0,0.0,-0.0354328788816929,0.0,-0.0208534728735685,0.16666667163372,0.090909093618393,2.0,-0.00503200432285666,0.406282842159271,0.262891709804535,0.0,-0.00484115490689874,0.0,0.0,0.0,1.30027365684509,0.0,3.4302122592926,340.0,209.861770629883,0.0555555559694767,0.0,12.0,744.030700683594,0.0526229776442051,11.0,0.0,2.0,0.454545468091965,54.1791763305664,0.0,0.0,0.791634082794189,2.0,0.266177982091904,5.00828838348389,0.0,0.0,1.16005635261536,0.0,91.2618026733398,0.0,1.74711382389069,5.32192802429199,43.8413848876953,2.0,2.00142669677734,379.688385009766,514.08935546875,24.574161529541,20.0,12.0,0.0,21.0,0.0,0.0,0.0,0.0,4.0,0.492514550685883,3.9196081161499,0.0,0.0,16.3718820861678,0.833333313465118,0.090175561606884,0.19047619047619,0.0,7.85204081632653,0.0,9.70297145843506,4.25,93.322265625,0.0,0.0,-126.356201171875,11.5337781906128,0.0,15.9959239959717,4.0,4.0,-16.2684001922607,114.500183105469,0.0,4.0,2.0,11.9274425506592,0.0,4.86094284057617,11.8500003814697,6.96126842498779,0.282409459352493,4.75796175003052,1.26444602012634,12.1977014541626,3.50291633605957,98.0,14.5351696014404,21.1690063476562,0.0,2.50871586799622,9.65139675140381,2.75595688819885,1.6406888961792,0.0,8.18410968780518,0.0,0.743891835212708,435.014801025391,6.82477712631226,0.0,0.425686538219452,8.0,0.0,0.0,2.0,2.0,5.39936637878418,83.6096,4.36243915557861,30.0,13.9811811447144,0.0,0.0,10.0,2.51379179954529,2.0,1.64876699447632,0.0,0.309048175811768,1301.02001953125,0.197119042277336,-0.418444156646729,1.97979998588562,-0.053874809294939,0.0,21.0,0.0,21.0,0.108995750546455,6.0,0.0,9.9249505996704,3.22000002861023,0.0,10.0,0.0,6.0,40.46,0.093001700937748,16.0,814.0,0.690951824188232,16.3718814849854,-0.361398875713348,0.935532927513123,0.0,7.85204076766968,0.0447197295725346,4.25,0.208365887403488,0.200000002980232,46.6198616027832,0.0,4.84388399124146,208.644439697266,0.0,248.195993423462,0.0,282.499786376953,4.05200004577637,0.0,0.0,3.15561699867249,13.503870010376,0.361875385046005,169.826599121094,0.0,21.8641395568848,0.0,21.5489387512207,0.0,-229.941329956055,40.4599990844727,0.0,21.6641845703125,-29.6050148010254,2.7227041721344,29.3283672332764,1.18284916877747,0.0,4.2030177116394,0.0,0.496287822723389,31.3283672332764,0.160849094390869,5.70888519287109,0.0,93.3886108398438,0.0,2.0,0.0,28.6641845703125,1395.02160644531
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,2.0,0.6924,509.635894775391,0.0,0.0,6.0,571.114074707031,0.0,2.0,456.548217773438,22.0,42.0,0.0,2.0,276.974090576172,0.0,0.0,0.0,0.0290365051478148,1.0,0.73253071308136,0.0,0.0,-0.00605560187250376,0.0,-0.010377530939877,0.102062076330185,0.0,2.0,0.000362507096724585,0.525813519954681,0.0721687823534012,0.0,0.0012943281326443,0.0,0.0,0.0,0.62244576215744,0.0,3.82829332351685,107.0,186.279922485352,0.0320750139653683,0.0,6.0,342.957427978516,0.0226804614067078,7.0,0.0,0.0,0.428571432828903,36.3244476318359,1.0,0.0,0.906428515911102,0.0,0.303148508071899,0.0,0.0,0.0,0.219416096806526,0.0,47.4837989807129,0.0,0.255742847919464,4.32192802429199,14.2293548583984,1.0,0.218446180224419,284.985382080078,254.730743408203,23.0260601043701,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.117851130664349,0.210772812366486,0.0,0.0,8.1,0.75,0.0,0.3,0.0,4.7603305785124,0.0,7.15169715881348,3.11111111111111,37.872386932373,0.0,1.0,-33.8517761230469,8.53838157653809,0.0,14.0040817260742,1.0,1.0,-5.1024694442749,35.902515411377,0.0,3.0,2.0,5.87831497192383,0.0,4.67864465713501,11.8500003814697,3.40646553039551,0.341110438108444,2.18972277641296,1.26978504657745,9.56307411193848,1.40083742141724,42.0,7.23420429229736,4.44554471969604,0.0,0.86118358373642,4.93185186386108,1.27782595157623,0.533909201622009,0.0,3.64626431465149,0.0,0.197141528129578,347.788360595703,2.69067072868347,0.0,0.087630569934845,5.0,0.0,0.0,0.0,0.0,1.96861410140991,42.3361,1.51341998577118,9.0,8.96977519989014,0.0,0.0,5.0,0.637136876583099,1.0,0.348461717367172,0.0,0.257252603769302,394.019989013672,0.142459079623222,-0.229942128062248,0.459100008010864,-0.0346591174602509,0.0,10.0,0.0,10.0,0.089864432811737,4.0,0.0,7.06950378417969,2.11999988555908,0.0,6.0,0.0,2.0,38.05,0.0693936869502068,6.0,133.0,0.74274742603302,8.10000038146973,-0.271078318357468,0.663895785808563,0.0,4.76033067703247,0.0600120089948177,3.11111116409302,0.0935714617371559,0.0,24.28151512146,0.0,0.0,109.346290588379,0.0,124.101997375488,0.0,97.7378616333008,0.882000029087067,0.0,0.0,0.0,8.83488845825195,0.37044495344162,98.705467224121,0.0,11.7984838485718,0.0,10.7199764251709,0.0,-88.226692199707,38.0499992370605,0.0,10.5261735916138,-13.2983865737915,0.433012694120407,11.3323707580566,0.20412415266037,0.0,0.61237245798111,0.0,0.37352654337883,9.33237075805664,0.15732116997242,0.679412364959717,1.0,28.8220539093018,0.0,2.0,0.0,6.4985556602478,487.872589111328
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,3.0,1.5341,1246.34375,0.0,0.393802672624588,15.0,1836.91455078125,0.0,4.0,1711.94055175781,25.0,84.0,0.0,2.0,1171.33422851562,1.0,0.0,0.0,0.212104231119156,2.0,0.793193876743317,0.0,0.0,-0.165794491767883,0.078567422926426,0.0952870771288872,0.39694020152092,0.0,0.0,-0.0541943870484829,0.535605728626251,0.666987478733063,0.0,0.0285146664828062,0.0,2.0,0.0,0.09832201898098,0.0279508493840694,4.21814680099487,182.0,150.122711181641,0.114389039576054,0.0,11.0,511.411956787109,0.155846387147903,7.0,0.0,1.0,0.428571432828903,42.1007232666016,0.577350258827209,0.5,0.840194642543793,0.0,0.241165667772293,5.29611921310425,0.0,0.0,1.03717517852783,0.0,62.4096984863281,1.0,1.38907468318939,4.90689039230347,22.6069221496582,0.0,1.59772276878357,296.776519775391,342.274871826172,21.4765663146973,15.0,10.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,0.431473314762115,0.0298944097012281,0.0,0.0,10.1730103806228,0.75,0.113039240241051,0.0,0.0,3.7856,0.0,7.40123796463013,1.55555555555556,65.0307388305664,0.0,1.0,-75.0005111694336,10.1422071456909,0.0,14.0060968399048,1.0,2.0,-9.14537715911865,70.862548828125,0.0,0.0,2.0,8.28117847442627,0.0,5.75915718078613,11.8500003814697,4.74225807189941,0.287872523069382,3.56240057945251,1.10381150245667,4.20685720443726,2.7032482624054,84.0,10.4138488769531,9.65257549285889,1.0,1.87449431419373,7.2708568572998,2.86892008781433,1.25759768486023,0.0,6.68555355072021,0.0,0.696886301040649,372.567749023438,6.15541410446167,1.0,0.403339833021164,5.0,0.0,0.0,0.0,0.0,5.16485643386841,58.4254,4.26659250259399,25.0,10.4910106658936,0.0,0.0,7.0,2.91870903968811,0.0,2.08540463447571,0.0,0.330725699663162,519.039978027344,0.273464620113373,-0.381428778171539,-0.172900006175041,-0.0465104840695858,0.0,17.0,0.0,17.0,0.158499091863632,0.0,0.0,7.52376842498779,2.23000001907349,0.0,6.0,0.0,0.0,57.46,0.00937202572822571,14.0,324.0,0.669274270534515,10.1730108261108,-0.278246968984604,0.77187979221344,0.0,3.78559994697571,0.0484327897429466,1.55555558204651,0.15980538725853,0.0,30.4279308319092,0.0,1.04397451877594,131.599700927734,0.0,188.148996353149,0.25,151.775054931641,1.74300003051758,0.63245552778244,0.0,1.67081260681152,9.52336025238037,0.492169857025146,146.653793334961,0.0,14.8920698165894,0.0,16.4399528503418,0.0,-169.137084960938,52.0099983215332,1.0,18.3294811248779,-20.6241588592529,2.9106605052948,27.2432613372803,1.00306725502014,0.0,4.71656513214111,0.0,0.0760359391570091,26.9942226409912,0.164234414696693,6.74198770523071,0.0,35.2202224731445,0.0,2.0,0.0,19.5232849121094,1030.96740722656
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,4.0,0.428,129.13410949707,0.0,0.0,0.0,165.526519775391,0.0,4.0,0.0,7.0,20.0,0.0,2.0,0.0,0.0,0.0,2.0,0.269426554441452,2.0,,0.0,0.0,-0.207490846514702,0.0,0.0727775692939758,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,12.0,,0.0,0.0,0.0,,0.0,2.0,0.0,0.0,0.5,,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,13.1971998214722,0.0,0.0,3.32192802429199,,0.0,0.0,,,,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.270859599113464,0.432700842618942,0.0,0.0289036650210619,5.0,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,,0.0,0.0,,6.1619930267334,0.0,31.972827911377,0.0,0.0,,,0.0,0.0,2.0,2.5780336856842,0.0,5.05649995803833,15.9933319091797,1.48355901241302,,0.951187908649445,,0.0,0.0,20.0,4.5,0.0,0.0,0.0,2.0,,0.0,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,14.2216,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,16.0499992370605,,,-0.657800018787384,,0.0,4.0,0.0,4.0,0.41275629401207,5.0,0.0,,0.910000026226044,0.0,1.0,0.0,0.0,82.98,,5.0,16.0,,5.0,-0.281596809625626,,0.0,1.0,,,,0.0,7.44158601760864,2.0,0.0,,0.0,96.0629997253418,0.0,,-1.76400005817413,0.0,1.0,0.0,,,,0.0,8.66241359710693,0.0,14.2256288528442,0.0,,82.9800033569336,0.0,14.2255973815918,,0.0,10.6468143463135,2.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.5,4.0,0.0,0.0,148.317184448242
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,3.0,1.2506,367.139739990234,0.0,0.0,0.0,355.513732910156,0.0,3.0,298.146514892578,24.0,36.0,0.0,0.0,230.623107910156,2.0,1.0,0.0,0.242558270692825,0.0,0.738127768039703,0.0,0.0,-0.122599929571152,0.0,-0.0325556173920631,0.0,0.0,3.0,0.0491257235407829,0.603391587734222,0.0,0.0,-0.00329730147495866,0.0,0.0,0.0,0.543916881084442,0.0,3.93942141532898,109.0,233.454635620117,0.0,0.0,0.0,389.542877197266,0.0,8.0,0.0,0.0,0.5,35.6713905334473,0.0,0.0,0.846103489398956,0.0,0.346268653869629,0.0,0.0,0.0,0.113807119429111,0.0,38.3126983642578,1.0,0.0743570029735565,4.32192802429199,17.1749610900879,1.0,0.0525783412158489,355.262023925781,290.083129882812,15.9221076965332,10.0,0.0,2.0,9.0,0.0,0.0,0.0,0.0,5.0,0.115470051765442,1.26675021648407,0.0,0.0,10.0,1.0,0.0,0.555555555555556,0.0,7.11111111111111,0.0,15.3343801498413,7.0,58.1105842590332,0.0,0.0,-47.4492034912109,7.23639535903931,0.0,16.0059261322021,0.0,0.0,-9.42177963256836,73.419303894043,0.0,5.0,0.0,6.57869625091553,0.0,3.59479236602783,11.9886617660522,3.51466870307922,0.38452136516571,2.11935091018677,1.45178985595703,4.32963848114014,1.10311305522919,36.0,7.81999111175537,0.0,0.0,0.509152948856354,4.80806064605713,1.19041013717651,0.242425292730331,0.0,3.3627552986145,0.0,0.118828162550926,403.650115966797,2.24740028381348,0.0,0.0740175619721413,0.0,0.0,0.0,3.0,0.0,1.12370014190674,41.844,0.669575989246368,8.0,11.2639474868774,0.0,0.0,0.0,0.378354996442795,3.0,0.246399641036987,1.0,0.255324244499207,439.029998779297,0.105683207511902,-0.208480656147003,-1.12549996376038,-0.0413970835506916,0.0,9.0,0.0,9.0,0.286287516355515,10.0,0.0,9.52962017059326,1.89999997615814,0.0,7.0,0.0,5.0,32.67,0.0482883043587208,5.0,153.0,0.744675755500793,10.0,-0.360255867242813,0.608052253723145,0.0,7.11111116409302,0.0333748236298561,7.0,0.153896480798721,0.142857149243355,24.6571025848389,0.0,3.10267162322998,169.484649658203,0.0,128.089997291565,0.0,138.389801025391,1.94200003147125,1.0,0.0,0.0,7.59595060348511,0.49107950925827,121.807395935059,0.0,18.24289894104,0.0,11.4944448471069,0.0,-99.4597473144531,32.6699981689453,1.0,10.1906356811523,-19.7492828369141,0.492799282073975,10.218207359314,0.288675129413605,0.0,0.348461717367172,0.0,0.357318788766861,9.21792888641357,0.255643248558044,0.246399641036987,0.0,34.609188079834,0.0,3.0,0.0,6.66446256637573,382.152954101562
+InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,10.0,2.536,1846.70373535156,0.0,0.235702261328697,0.0,2276.33081054688,0.0,10.0,2371.685546875,68.0,132.0,0.0,6.0,2587.0791015625,5.0,3.0,0.0,0.726246118545532,5.0,0.829597771167755,0.0,0.0,-0.387932687997818,0.0,-0.092738039791584,0.0,0.899644255638123,5.0,0.364743918180466,0.582774519920349,0.0,0.0,-0.344404190778732,0.0,0.0,0.0,3.23683428764343,0.0,0.58725368976593,672.0,386.071746826172,0.0,0.0,0.0,2681.0791015625,0.0,15.0,0.5,4.0,0.466666668653488,94.2874450683594,1.22481966018677,0.0,0.719539523124695,0.0,0.103633172810078,8.15471458435059,0.0,0.0,1.31039571762085,2.0,106.290199279785,4.0,1.58059680461884,5.90689039230347,104.11190032959,6.0,1.68951714038849,591.464233398438,1990.02209472656,39.4134559631348,30.0,0.0,1.0,29.0,0.0,0.0,0.0,0.0,15.0,1.39211881160736,0.0759002491831779,0.0,0.0,30.0,0.875,0.036514837294817,0.517241379310345,0.0,16.6077428780131,0.0,3.1786093711853,15.4623813002191,163.668350219727,0.0,1.0,-550.673461914062,10.5796794891357,0.0,15.9979467391968,0.0,0.0,-43.7267074584961,223.486785888672,2.0,15.0,6.0,18.6685161590576,0.0,4.13136148452759,11.9932918548584,10.2554941177368,0.201662182807922,8.12771415710449,1.41039168834686,3.67538690567017,4.06349086761475,132.0,23.267219543457,12.0357456207275,1.0,2.74918270111084,13.9545040130615,4.45956945419312,1.65589141845703,0.0,12.7873563766479,0.0,0.878608703613281,573.369873046875,7.53278732299805,0.0,0.492544233798981,0.0,0.0,0.0,6.0,3.0,5.80064392089844,121.3542,4.48357772827148,37.0,19.3482112884521,0.0,0.0,0.0,2.48678255081177,7.0,1.54762482643127,1.0,0.25775334239006,3619.10009765625,0.230490028858185,-0.86722880601883,-0.275499999523163,-0.0688630640506744,3.0,29.0,0.0,29.0,0.169669419527054,30.0,2.0,11.6518068313599,2.55999994277954,0.0,14.0,0.0,5.0,176.74,0.167293727397919,4.0,2789.0,0.742246687412262,30.0,-0.349283844232559,2.49733996391296,0.0,16.6077423095703,0.0494611598551273,15.462381362915,0.280460447072983,1.62786448001862,70.3461303710938,0.0,4.24137115478516,471.312194824219,0.0,388.257991790771,1.11903464794159,1585.76232910156,2.73799991607666,0.0,0.0,8.94262599945068,31.4068756103516,0.47311943769455,205.392456054688,0.0,46.4598655700684,0.0,35.2578048706055,0.0,-691.057067871094,176.740005493164,0.0,31.9902210235596,-54.8739929199219,3.35486268997192,42.730583190918,2.64185523986816,0.0,4.51628255844116,0.0,0.354497760534286,42.7024078369141,0.0652237832546234,6.50682544708252,1.0,291.652618408203,0.0,10.0,5.0,49.3116989135742,1708.99597167969
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,0.0,5.929,1664.759765625,0.0,0.222222223877907,12.0,2228.96215820312,0.0,0.0,2238.13403320312,28.0,90.0,0.0,0.0,1931.59460449219,0.0,0.0,0.0,0.148104220628738,0.0,0.782925963401794,0.0,0.0,-0.0611044876277447,0.0,-0.0235431902110577,0.16666667163372,0.0,0.0,0.010689465329051,0.474932193756104,0.262891709804535,0.0,0.0376931950449944,0.0,0.0,0.0,1.48789000511169,0.0,0.0,277.0,-89.9730834960938,0.0555555559694767,0.0,12.0,569.239135742188,0.095069095492363,10.0,0.0,0.0,0.5,52.9264640808105,0.0,0.0,1.0,0.0,0.145009070634842,5.31369256973267,0.0,0.0,1.6759979724884,0.0,87.8585968017578,0.0,2.2754955291748,5.16992521286011,29.115966796875,1.0,2.61753058433533,241.241760253906,239.885848999023,15.8803682327271,18.0,12.0,0.0,19.0,0.0,0.0,0.0,0.0,3.0,1.08231937885284,18.6477146148682,0.0,0.0,14.409972299169,1.0,0.162698417901993,0.157894736842105,0.0,6.43786982248521,0.0,7.88178586959839,3.75,189.60612487793,0.0,0.0,-188.540435791016,12.3823804855347,0.0,34.9720077514648,2.0,4.0,-21.2072811126709,0.0,1.0,3.0,0.0,12.3090763092041,0.0,6.16665410995483,11.9985179901123,6.99661874771118,0.236549943685532,5.95188140869141,1.26153659820557,8.69190216064453,3.71812534332275,90.0,13.1209554672241,17.8274536132812,0.0,2.65753102302551,8.5753870010376,2.24767851829529,1.81439125537872,0.0,7.86127090454102,0.0,0.97217833995819,572.456604003906,5.97948932647705,0.0,0.754593133926392,8.0,0.0,0.0,0.0,0.0,4.81508874893188,80.241,3.88704609870911,26.0,10.6345634460449,0.0,0.0,10.0,2.23566174507141,0.0,1.73965048789978,0.0,0.578585088253021,535.039978027344,0.211355969309807,-0.575333118438721,4.31829977035522,-0.0647142380475998,0.0,19.0,0.0,19.0,0.204974785447121,4.0,0.0,6.8989953994751,2.55999994277954,0.0,9.0,0.0,2.0,0.0,0.139910772442818,6.0,603.0,0.421414941549301,14.4099721908569,-0.178918287158012,0.419046372175217,0.0,6.43787002563477,0.0277407374233007,3.75,0.0,0.0,40.0279312133789,0.0,0.0,138.100433349609,0.0,309.965991973877,0.0,137.324234008789,3.40300011634827,0.0,0.0,0.0,9.09082126617432,0.369689077138901,331.21484375,0.0,12.6120700836182,4.0,48.8510131835938,0.0,-329.353240966797,0.0,0.0,26.8069496154785,-37.0460929870605,2.59419345855713,45.4231796264648,1.35512804985046,4.0,4.01762342453003,0.0,0.41691529750824,41.613899230957,0.171152427792549,5.39508724212646,0.0,62.822826385498,0.0,0.0,2.0,43.5173721313477,1453.10961914062
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.0,5.5995,2118.89111328125,0.0,1.51036298274994,12.0,3077.27563476562,0.705341815948486,1.0,3252.53540039062,29.0,106.0,0.0,1.0,2800.99780273438,0.0,0.0,0.0,0.276212781667709,1.0,0.726434886455536,0.0,0.0,-0.0928479954600334,0.0,-0.105688974261284,0.16666667163372,0.0,0.0,0.0800458118319511,0.466978132724762,0.25,0.0,0.043412908911705,0.0,0.0,0.0,1.51512801647186,0.0,5.13268947601318,301.0,-205.878219604492,0.0555555559694767,0.0,12.0,844.736145019531,0.0907718539237976,10.0,0.0,0.0,0.5,70.4524765014648,0.0,0.0,0.902155756950378,0.0,0.277961194515228,1.53261888027191,0.0,3.18108296394348,3.2610764503479,0.0,94.7104034423828,0.0,4.27517080307007,5.32192802429199,30.5740985870361,1.0,5.03488159179688,210.898849487305,283.830993652344,22.4758014678955,20.0,12.0,0.0,21.0,0.0,,0.0,,3.0,2.46805334091187,16.7772159576416,,0.392416596412659,16.3718820861678,1.0,0.788515388965607,0.142857142857143,,6.01171875,0.380554795265198,4.4883828163147,3.27662105889352,261.600921630859,,0.0,-352.066650390625,13.8308811187744,0.0,34.9729804992676,2.0,4.0,-30.1138019561768,61.4144630432129,1.0,3.0,1.0,13.7354831695557,,6.2119197845459,11.9985179901123,7.45107460021973,0.208885043859482,7.37605953216553,1.39882075786591,8.69190216064453,4.25868463516235,106.0,14.9662551879883,12.3619976043701,0.0,2.78280520439148,9.24803733825684,2.59594202041626,1.83735752105713,0.0,9.4462833404541,5.49271249771118,1.0295535326004,566.261413574219,7.34388542175293,0.0,0.785712778568268,8.0,0.0,,0.0,,5.27759647369385,86.1928,4.07032012939453,35.0,10.5913572311401,0.0,0.0,10.0,2.62091851234436,0.0,1.85684418678284,,0.664000391960144,520.059997558594,0.245100021362305,-0.89362221956253,4.09600019454956,-0.076435424387455,1.0,21.0,0.0,21.0,0.330760270357132,6.0,0.0,6.48028707504272,2.33999991416931,0.0,9.0,,2.0,20.23,0.143053248524666,6.0,744.0,0.335999578237534,16.3718814849854,-0.374137967824936,0.452193558216095,2.0,6.01171875,0.0358079709112644,3.27662110328674,0.0978442281484604,0.0,42.3431358337402,0.0,0.0,132.376129150391,,361.417990684509,0.0,178.153869628906,3.36500000953674,0.0,,0.0,14.107518196106,0.42679762840271,416.777069091797,0.0,11.9388628005981,5.0,59.3382377624512,,-560.905151367188,20.2299995422363,0.0,31.0907783508301,-47.9766731262207,5.67183017730713,69.7966995239258,2.65470051765442,,8.12655830383301,1.0,0.505045056343079,64.6417007446289,0.225426197052002,11.0436019897461,0.0,66.6536178588867,0.333333343267441,1.0,0.0,60.6526908874512,1788.92126464844
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,5.0,-0.1611,281.453369140625,1.0,0.16666667163372,0.0,319.592895507812,0.0,3.0,262.471405029297,15.0,40.0,0.0,2.0,163.687026977539,1.0,1.0,0.0,0.157858401536942,2.0,0.658083200454712,0.0,0.0,-0.0916610360145569,0.0,0.103301033377647,0.0,0.721124768257141,0.0,-0.145895257592201,0.488008797168732,0.0,0.0,0.080022431910038,0.0,0.0,0.0,0.949711680412292,0.0,0.218485131859779,81.0,18.6599063873291,0.0,0.0,0.0,296.995513916016,0.0,6.0,0.0,1.0,0.5,37.7131385803223,0.81649661064148,0.81649661064148,0.91252064704895,0.0,0.328821033239365,0.0,0.0,0.0,0.265360414981842,2.0,14.2807998657227,0.0,0.147634759545326,4.32192802429199,8.19719886779785,0.0,0.0991049334406853,186.422958374023,156.321197509766,13.1398954391479,10.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,4.0,0.193169504404068,0.834664940834045,0.0,0.0,10.0,1.0,0.025000000372529,0.444444444444444,0.0,4.7603305785124,0.0,10.1881771087646,4.48,59.4193267822266,0.0,1.0,-49.8248748779297,7.2362585067749,1.0,16.0169334411621,0.0,0.0,-8.70349884033203,30.9839572906494,0.0,4.0,2.0,5.0663857460022,0.0,3.15979909896851,11.9989995956421,2.14214968681335,0.132752493023872,1.32277643680573,1.3908269405365,0.0,0.643270075321198,40.0,8.14626407623291,0.0,1.0,0.199653878808022,4.57458591461182,1.58434104919434,0.0682109594345093,0.333333343267441,3.99236512184143,0.0,0.00745355989784002,323.202056884766,2.45854473114014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.37824678421021,33.5824,0.560840666294098,10.0,5.17509174346924,0.0,0.0,0.0,0.19245009124279,0.0,0.0,3.0,0.473658055067062,106.080001831055,0.306147426366806,-0.397176384925842,-0.913600027561188,-0.0693794786930084,0.0,9.0,0.0,9.0,0.237160116434097,10.0,0.0,2.6410391330719,0.800000011920929,0.0,5.0,0.0,0.0,114.37,0.183515906333923,9.0,130.0,0.52634197473526,10.0,-0.275765091180801,0.441353410482407,0.0,4.76033067703247,0.0370988547801971,4.48000001907349,0.0874793380498886,0.0,14.7599649429321,0.0,0.0,66.0284042358398,0.0,142.053997993469,0.333333343267441,55.3667831420898,-0.790000021457672,2.37841415405273,0.0,0.5,4.65396738052368,0.432414561510086,167.763046264648,0.0,7.68003511428833,0.0,14.1233472824097,0.0,-140.67431640625,102.690002441406,1.0,12.0451154708862,-24.5732421875,1.41222512722015,15.0133867263794,0.879652798175812,0.0,1.54151904582977,0.0,0.470403611660004,13.1006908416748,0.231578692793846,1.48079812526703,0.0,17.3461761474609,0.0,7.0,0.0,11.8469696044922,273.602447509766
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.0,1.8219,689.76708984375,0.0,0.27629292011261,0.0,855.246337890625,0.0721687823534012,4.0,868.334594726562,29.0,64.0,0.0,1.0,701.925476074219,0.0,0.0,0.0,0.477108985185623,1.0,0.596083223819733,0.0,0.0,-0.397071927785873,0.0,0.344842195510864,0.0721687823534012,0.0,7.0,-0.114247798919678,0.458000868558884,0.174230858683586,0.5,-0.287226319313049,0.0,0.0,0.0,1.11531734466553,0.0,5.4329047203064,162.0,134.120788574219,0.0433229357004166,0.0,0.0,675.65673828125,0.0699819251894951,8.0,0.0,0.0,0.5,58.426197052002,0.0,0.0,0.8364138007164,0.0,0.222961068153381,0.0,0.0,0.0,0.898287653923035,0.0,55.7243003845215,0.0,1.35477447509766,4.80735492706299,23.7538909912109,6.0,1.61784827709198,315.771209716797,428.917694091797,21.9743347167969,14.0,0.0,0.0,14.0,1.0,0.0,0.0,0.0,5.0,0.378565520048141,0.0070728100836277,1.0,0.0250125098973513,12.0714285714286,1.0,0.0862803980708122,0.357142857142857,1.0,5.77777777777778,0.0125062549486756,3.94949984550476,3.27272727272727,90.3568649291992,0.0,1.0,-122.733345031738,8.28582668304443,0.0,34.970157623291,0.0,0.0,-18.1319465637207,81.3713150024414,0.0,5.0,1.0,9.65240097045898,0.0,4.2667441368103,11.9985513687134,6.06197643280029,0.136302724480629,4.24890756607056,1.28093659877777,6.77558326721191,2.88193941116333,64.0,10.4413108825684,0.0,0.0,2.16484761238098,6.72649192810059,3.23927426338196,1.55598962306976,0.0,5.48896408081055,0.0,0.758107721805573,416.050354003906,4.27465677261353,0.0,0.390322476625443,0.0,0.0,0.0,0.0,0.0,3.22316241264343,56.9714,2.53118348121643,19.0,8.9798412322998,0.0,0.0,0.0,1.22888016700745,1.0,0.650524497032166,1.0,0.365184009075165,659.070007324219,0.360727339982986,-0.496035993099213,0.0841000005602837,-0.0732816159725189,0.0,14.0,0.0,14.0,0.328908264636993,4.0,0.0,4.62524938583374,1.46000003814697,0.0,7.0,0.0,2.0,51.38,0.124202348291874,5.0,307.0,0.634815990924835,12.0714282989502,-0.30292597413063,0.862281918525696,0.0,5.77777767181396,0.0441764742136002,3.27272725105286,0.1635861992836,0.0,34.115894317627,0.0,0.0,157.071441650391,0.0,245.968996047974,0.0,213.352951049805,0.834999978542328,0.5,0.0,0.0,10.9305095672607,0.44352188706398,181.650436401367,0.0,30.232105255127,2.0,37.3448333740234,,-246.739044189453,51.3800010681152,1.0,27.6194343566895,-36.4518623352051,2.18041300773621,32.3978004455566,0.946923434734344,2.0,3.33692455291748,0.0,0.379413902759552,31.7766342163086,0.242115512490273,4.0737771987915,0.0,49.443920135498,0.144337564706802,4.0,0.0,33.3348693847656,641.551086425781
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,2.0,3.3966,1444.09790039062,0.0,0.277777791023254,15.0,2139.73315429688,0.0,2.0,2088.39868164062,30.0,88.0,0.0,1.0,1584.32751464844,1.0,0.0,0.0,0.0798927396535873,0.0,0.82245922088623,0.0,0.0,-0.0383247584104538,0.0641500279307365,-0.00582101196050644,0.378179311752319,0.0,1.0,0.00149461149703711,0.476659595966339,0.731359124183655,0.0,-0.0138339251279831,0.0,4.0,0.0,0.415556818246841,0.0279508493840694,2.9744713306427,190.0,186.588607788086,0.136147990822792,0.0,15.0,420.456268310547,0.220315843820572,7.0,0.0,0.0,0.428571432828903,35.2201652526855,0.0,0.200000002980232,0.904408514499664,0.0,0.323779463768005,5.29611921310425,0.0,0.0,1.10366296768188,0.0,74.5651016235352,0.0,1.78581929206848,5.0,32.9111747741699,2.0,2.25187015533447,318.36669921875,297.369384765625,18.166389465332,16.0,13.0,0.0,18.0,1.0,0.0,0.0,0.0,1.0,0.448718994855881,0.477757453918457,0.0,0.0,11.1111111111111,0.75,0.103744678199291,0.0555555555555556,0.0,4.3491124260355,0.0,12.1585178375244,1.76454293628809,59.3192253112793,0.0,0.0,-55.4069290161133,10.4951543807983,0.0,14.0040884017944,2.0,1.0,-7.67666864395142,43.0300025939941,0.0,1.0,1.0,9.27312278747559,0.0,5.90457057952881,11.8500003814697,5.57460737228394,0.194090023636818,4.03799438476562,1.30310344696045,8.96037006378174,3.11265015602112,88.0,11.1209554672241,16.0852966308594,0.0,2.41198134422302,7.80886173248291,4.21731758117676,1.72691679000854,0.0,6.93020248413086,0.0,0.989876449108124,407.114807128906,6.21336984634399,0.0,0.592015862464905,7.0,0.0,0.0,0.0,0.0,5.64660453796387,69.5304,4.87830018997192,27.0,11.3584270477295,0.0,0.0,10.0,3.37217712402344,0.0,2.42337965965271,0.0,0.292746007442474,784.02001953125,0.37129420042038,-0.273438453674316,0.691200017929077,-0.0378850884735584,0.0,18.0,0.0,18.0,0.148732721805573,2.0,0.0,6.72555208206177,2.77999997138977,0.0,6.0,0.0,2.0,30.95,0.0365857742726803,14.0,385.0,0.707253992557526,11.1111106872559,-0.302486836910248,0.660608291625977,0.0,4.34911251068115,0.040356770157814,1.76454293727875,0.095591463148594,0.0,36.1751022338867,0.0,2.02218580245972,143.311126708984,0.0,196.167995452881,0.0,133.859283447266,2.05100011825562,0.0,0.0,1.29320466518402,8.17750644683838,0.531545341014862,131.778091430664,0.0,16.6248989105225,0.0,16.7199764251709,0.0,-123.086898803711,,0.0,18.6647415161133,-17.0537757873535,2.62204074859619,27.1632976531982,0.969088971614838,0.0,4.89045429229736,0.0,0.294898450374603,27.9971122741699,0.132862970232964,7.40815782546997,1.0,56.0563659667969,0.0,1.0,0.0,23.6647415161133,1193.11608886719
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,6.0,1.6086,639.597473144531,1.0,0.287863373756409,5.0,857.09912109375,0.0,6.0,715.7509765625,27.0,78.0,0.0,0.0,539.75537109375,1.0,0.0,2.0,0.675445020198822,2.0,0.555700182914734,0.0,0.0,-0.517523109912872,0.096225045621395,0.146850258111954,0.219821989536285,2.17637634277344,2.0,0.208081766963005,0.526745498180389,0.322104275226593,1.61098504066467,-0.295440196990967,0.0,0.0,0.0,1.19017815589905,0.0288675129413605,1.16986417770386,205.0,35.7462844848633,0.0621898733079433,1.0,5.0,831.084167480469,0.0674257501959801,8.0,0.0,0.0,0.5,62.8645057678223,0.0,0.0,0.617550313472748,0.0,0.162312388420105,0.5,0.0,0.0,0.720089793205261,0.0,33.9707984924316,3.0,0.86339420080185,5.0,24.9279651641846,3.0,0.69110518693924,233.141586303711,450.043395996094,22.254337310791,16.0,5.0,0.0,16.0,1.0,0.0,0.0,0.0,5.0,0.483709126710892,0.126025006175041,1.0,0.0223718676716089,14.0625,1.0,0.0653902590274811,0.3125,1.0,5.55765595463138,0.0,0.80312305688858,4.42361111111111,84.9859619140625,0.0,0.0,-164.052124023438,,1.0,,0.0,2.0,-17.4841766357422,164.658706665039,0.0,5.0,3.0,8.53178119659424,0.0,,,4.55964946746826,0.182894289493561,3.20646286010742,1.38173151016235,1.31037068367004,1.92536985874176,78.0,12.3449354171753,2.94168281555176,0.0,1.20938873291016,7.31034898757935,2.78842687606812,0.58836030960083,0.5,7.57924890518188,0.0,0.298830062150955,265.878204345703,4.55672597885132,0.0,0.16577160358429,1.0,0.0,0.0,0.0,2.0,3.49988985061646,50.7175,2.24338936805725,19.0,9.40996551513672,0.0,0.0,0.0,1.40198934078217,0.0,0.878304839134216,3.0,0.458486378192902,489.100006103516,0.296326994895935,-0.885036289691925,-0.354999989271164,-0.0943244770169258,0.0,16.0,0.0,16.0,,7.0,0.0,5.43136072158813,1.01999998092651,0.0,7.0,0.0,2.0,145.87,0.126480609178543,8.0,470.0,0.541513621807098,14.0625,,1.04530739784241,0.0,5.55765581130981,0.0516897328197956,4.42361116409302,0.382449716329575,0.0,29.6367225646973,0.0,0.908560276031494,100.37606048584,0.0,241.054996490479,0.0,193.760284423828,-1.21200001239777,0.81649661064148,0.0,1.15470051765442,9.58131313323975,0.434514939785004,197.395309448242,0.0,26.275276184082,0.0,27.3771915435791,0.0,-381.040771484375,,0.0,28.1771411895752,-40.6101684570312,2.69407677650452,32.7134857177734,2.4018611907959,0.0,3.66799902915955,0.0,0.42047107219696,24.7582416534424,0.232512667775154,3.89992117881775,0.0,52.3631210327148,0.353553384542465,5.0,0.0,23.6017208099365,560.570556640625
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,7.0,1.8128,2181.7900390625,0.0,0.625762522220612,12.0,3080.41528320312,0.0,6.0,3280.7109375,46.0,146.0,0.0,2.0,2949.25024414062,1.0,1.0,1.0,0.726965606212616,3.0,0.853264927864075,0.0,0.0,-0.352679580450058,0.0,0.0549180395901203,0.202978551387787,1.87071561813354,2.0,-0.0242920722812414,0.594111561775208,0.422605067491531,0.957248628139496,-0.11285687237978,0.0,0.0,0.0,1.94662773609161,0.0,0.547617316246033,634.0,20.7754592895508,0.0709505453705788,0.0,12.0,1725.98498535156,0.132178902626038,14.0,0.0,3.0,0.5,94.0647811889648,0.0,0.0,0.622791528701782,1.0,0.135113060474396,16.7636432647705,0.0,0.0,1.79032766819,0.0,107.690498352051,3.0,2.40507578849792,5.80735492706299,74.4492492675781,1.0,3.11953163146973,335.359008789062,890.578125,26.1593399047852,28.0,12.0,0.0,30.0,1.0,0.0,0.0,0.0,5.0,0.962798416614532,1.92127323150635,0.0,0.0,22.68,1.0,0.151590794324875,0.166666666666667,1.0,9.87128177393186,0.0,2.96670508384705,5.3890306122449,204.461212158203,0.0,0.0,-542.966491699219,10.5890645980835,0.0,34.9688529968262,4.0,6.0,-44.1346321105957,245.163833618164,0.0,5.0,3.0,15.6805086135864,0.0,4.46844434738159,11.9966526031494,8.94531059265137,0.24040587246418,6.93182516098022,1.46143531799316,7.50630474090576,4.77017259597778,146.0,20.4219207763672,17.8811626434326,0.0,3.36330151557922,13.2737646102905,3.99421238899231,2.37065768241882,0.0,12.4878435134888,0.0,1.20155489444733,404.778717041016,9.9665355682373,0.0,0.686477243900299,6.0,0.0,0.0,0.0,3.0,8.4501428604126,100.4916,6.88363075256348,47.0,17.1638317108154,0.0,0.0,8.0,4.27321147918701,4.0,2.85468578338623,2.0,0.484017461538315,1548.07995605469,0.232710987329483,-1.28535509109497,1.38610005378723,-0.104479141533375,1.0,30.0,0.0,30.0,0.312695205211639,8.0,0.0,11.2229919433594,2.77999997138977,0.0,13.0,0.0,3.0,119.25,0.113414518535137,13.0,2061.0,0.515982508659363,22.6800003051758,-0.35898420214653,1.37024140357971,0.0,9.87128162384033,0.0402486957609653,5.38903045654297,0.377208471298218,0.0,55.2942733764648,0.0,0.91525650024414,217.964080810547,0.0,385.673990249634,0.0,578.824584960938,2.51600003242493,0.0,0.0,2.30004644393921,17.002067565918,0.421881139278412,314.583526611328,0.0,25.2497253417969,1.0,40.719554901123,0.0,-835.406921386719,116.419998168945,0.0,34.6087532043457,-67.9054412841797,4.99356889724731,52.4932632446289,2.27563285827637,1.0,7.97306680679321,0.0,0.445442676544189,59.1099891662598,0.11162219196558,12.3901224136353,0.0,178.874588012695,0.0,6.0,2.0,62.662036895752,1849.86596679688
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,4.0,4.4678,1402.04064941406,0.0,0.433012694120407,6.0,1775.57885742188,0.144337564706802,3.0,1619.93371582031,44.0,98.0,0.0,0.0,1376.66442871094,4.0,0.0,0.0,0.528229415416718,0.0,0.71231210231781,0.0,1.0,-0.349520891904831,0.0,0.097629152238369,0.0833333358168602,0.0,3.0,0.0938657894730568,0.6629399061203,0.100592233240604,1.10520946979523,-0.293636471033096,0.0,0.0,0.0,1.68400537967682,0.0,5.63224935531616,449.0,216.336730957031,0.0277777779847383,0.0,6.0,1136.76574707031,0.0252291187644005,14.0,0.0,0.0,0.5,59.562629699707,0.0,0.0,0.886220335960388,0.0,0.204955026507378,0.793700516223907,0.0,0.987950623035431,1.62727224826813,0.0,90.7237014770508,0.0,1.62129259109497,5.39231729507446,63.3038024902344,7.0,1.37304413318634,448.037994384766,749.27880859375,25.7087993621826,21.0,6.0,0.0,21.0,0.0,0.0,0.0,0.0,9.0,1.62704074382782,6.18367671966553,0.0,0.25,19.047619047619,1.0,0.25,0.428571428571429,3.0,9.20918367346939,0.0833333358168602,3.28033018112183,7.705112960761,157.496459960938,1.0,0.0,-263.390075683594,9.65967178344727,0.0,34.9693794250488,1.0,2.0,-23.0117797851562,77.3405151367188,0.0,9.0,0.0,14.1420679092407,0.0,5.29558801651001,11.9985160827637,7.93791484832764,0.29929918050766,6.55531740188599,1.70970034599304,5.152099609375,3.33365607261658,98.0,15.8804693222046,7.09485530853271,0.0,2.01282811164856,9.82471752166748,2.93384265899658,1.16123831272125,0.0,9.24929904937744,1.61683428287506,0.648410320281982,602.398742675781,5.99442720413208,0.0,0.389376282691956,4.0,0.0,0.0,0.0,0.0,4.31254386901855,86.1335,3.04027652740479,26.0,17.2564601898193,0.0,0.0,5.0,1.9871152639389,1.0,1.31400775909424,1.0,0.340867877006531,1516.06005859375,0.170014157891273,-0.570052266120911,2.4867000579834,-0.0498041436076164,0.0,21.0,0.0,21.0,0.305258810520172,11.0,0.0,12.6386127471924,2.45000004768372,0.965489387512207,13.0,0.0,3.0,63.97,0.097586952149868,7.0,1158.0,0.659132122993469,19.0476188659668,-0.342834740877151,1.10230326652527,1.0,9.20918369293213,0.0378215573728085,7.70511293411255,0.113779671490192,1.41421353816986,50.0242385864258,0.0,5.26461935043335,304.549041748047,0.0,311.680994033813,0.0,509.314239501953,2.3840000629425,0.0,0.0,3.03957056999207,17.4752807617188,0.511766374111176,231.701278686523,2.37841415405273,35.6897621154785,1.0,37.9383811950684,0.0,-387.486907958984,63.9700012207031,0.0,31.9493045806885,-33.853832244873,3.03647613525391,37.6072654724121,2.29183745384216,1.0,3.69977879524231,0.0,0.534994125366211,37.040454864502,0.182491928339005,3.85086345672607,0.0,143.002685546875,0.288675129413605,4.0,1.0,35.0936393737793,1296.94567871094
+InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,6.0,1.669,141.738693237305,1.0,0.0,15.0,131.109191894531,0.0,6.0,81.178466796875,32.0,102.0,0.0,1.0,14.9287261962891,1.0,0.0,0.0,0.532035827636719,1.0,0.76736855506897,0.0,0.0,-0.372045367956161,0.0,0.141140714287758,0.0,0.5,2.0,-0.0619625598192215,0.607373535633087,0.0,0.0,0.0975414738059044,0.0,0.0,0.0,1.01769256591797,0.0,0.149484917521477,273.0,158.443923950195,0.0,0.0,6.0,1046.162109375,0.0,8.0,0.0,0.0,0.5,60.464599609375,0.0,0.0,0.873160600662231,0.0,0.14729805290699,4.50879764556885,0.0,0.0,0.199156388640404,0.0,19.2740001678467,2.0,0.0577350258827209,5.24792766571045,42.2653503417969,2.0,0.0,356.471801757812,672.54736328125,27.8872756958008,19.0,6.0,0.0,21.0,3.0,0.0,0.0,0.0,3.0,0.141421362757683,0.434940248727798,0.0,0.0,13.9591836734694,1.0,0.0,0.142857142857143,0.0,5.78,0.0,0.906701743602753,2.7412254610351,109.80640411377,0.0,3.0,-207.169281005859,11.2368860244751,1.0,31.9720726013184,0.0,3.0,-18.064115524292,70.332405090332,0.0,3.0,3.0,4.00978231430054,1.0,3.82044148445129,11.8500003814697,1.85312235355377,0.293331474065781,1.05552649497986,1.4657564163208,0.543690204620361,0.597033798694611,102.0,4.99156379699707,4.65844440460205,0.0,0.0577350258827209,2.80806040763855,2.85176038742065,0.0,0.333333343267441,1.92166829109192,0.0,0.0,484.167297363281,1.39384686946869,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.288675129413605,67.8367,0.0,28.0,14.0422430038452,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.357128947973251,814.099975585938,0.203084394335747,-0.673787176609039,0.659500002861023,-0.0587508417665958,0.0,21.0,0.0,21.0,0.300104588270187,2.0,0.0,10.1727905273438,1.35000002384186,0.0,7.0,0.0,0.0,143.4,0.0724736452102661,8.0,676.0,0.642871081829071,13.9591836929321,-0.266490250825882,1.21289050579071,0.0,5.78000020980835,0.050292681902647,2.74122548103333,0.126839399337769,0.0,36.7123107910156,0.0,0.685006737709045,197.663513183594,0.0,270.212997436523,2.73734164237976,372.927307128906,0.365000009536743,2.17434787750244,0.0,1.34123075008392,15.4634857177734,0.458578765392303,198.027893066406,0.0,24.3476905822754,0.0,29.1966075897217,0.0,-373.614776611328,32.6699981689453,1.0,27.7730960845947,-32.5773239135742,0.577350258827209,42.1345748901367,0.288675129413605,0.0,0.288675129413605,0.0,0.399804145097733,45.3662796020508,0.0990271121263504,0.0,0.0,85.8312225341797,0.0,7.0,2.0,39.8300857543945,155.774703979492
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,2.3296,404.009490966797,0.0,0.0,6.0,453.287109375,0.0,0.0,327.250152587891,16.0,34.0,0.0,0.0,119.919326782227,0.0,0.0,0.0,0.0,0.0,0.864949405193329,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.523338437080383,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,1.1924372600447e-09,0.0,1.80908608436584,60.0,43.3946228027344,0.0320750139653683,0.0,6.0,170.796859741211,0.0185185186564922,5.0,0.0,0.0,0.400000005960464,22.0380363464355,0.0,0.0,1.0,0.0,0.20497927069664,0.0,0.0,0.0,0.179152488708496,0.0,39.8829002380371,1.0,0.174792468547821,4.0,8.01295471191406,0.0,0.119434997439384,200.071807861328,95.7862167358398,11.8808212280273,8.0,6.0,1.0,8.0,0.0,0.0,1.0,0.0,1.0,0.096225045621395,3.66837406158447,0.0,0.0,6.125,0.666666686534882,0.0,0.125,0.0,3.11111111111111,0.0,4.93143606185913,1.8,55.8944244384766,0.0,0.0,-26.7599697113037,8.29837989807129,0.0,12.1500825881958,1.0,1.0,-3.62357592582703,0.0,0.0,1.0,0.0,4.67120838165283,0.0,5.47908926010132,11.8500003814697,2.60760712623596,0.278832048177719,1.6148077249527,1.37121951580048,7.73231601715088,1.03527474403381,34.0,5.81999111175537,3.96540641784668,0.0,0.589121699333191,3.9318516254425,1.83062148094177,0.335167527198792,0.0,2.91228413581848,0.0,0.0823979601264,356.748992919922,2.30209517478943,0.0,0.0261891391128302,5.0,0.0,0.0,0.0,0.0,1.59538793563843,36.533,1.10517168045044,7.0,6.20779895782471,0.0,0.0,6.0,0.348461717367172,0.0,0.144337564706802,0.0,0.439180463552475,200.0,0.294890582561493,-0.210261672735214,1.91530001163483,-0.0284716002643108,0.0,8.0,0.0,8.0,0.0922131165862083,2.0,0.0,4.37717723846436,2.33999991416931,0.0,4.0,0.0,2.0,0.0,1.92086971328997e-10,8.0,64.0,0.560819566249847,6.125,-0.207942187786102,0.268497496843338,0.0,3.11111116409302,0.0333030298352242,1.79999995231628,0.0,0.0,19.4143447875977,0.0,2.00414514541626,71.3754119873047,0.0,96.0879974365234,0.0,34.1716346740723,2.93700003623962,0.0,0.0,0.5,4.23847103118896,0.502701938152313,156.677185058594,0.0,8.74565601348877,0.0,8.0,0.0,-75.0106353759766,0.0,0.0,8.0,-10.1572141647339,0.492799282073975,9.0,0.20412415266037,0.0,0.594861328601837,0.0,0.345179170370102,7.0,0.130218967795372,0.492799282073975,0.0,14.2207536697388,0.0,0.0,0.0,3.0,387.989349365234
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.4161,31.6298027038574,1.0,0.0,0.0,25.3519535064697,0.0,0.0,0.0,7.0,12.0,0.0,0.0,0.0,1.0,0.0,0.0,0.087612047791481,0.0,0.495076507329941,0.0,0.0,-0.00135040213353932,0.0,-0.0424556247889996,0.0,0.5,0.0,0.0,0.810365974903107,0.0,0.0,0.0,0.0,0.0,0.0,0.223229914903641,0.0,3.37390065193176,9.0,28.0205020904541,0.0,0.0,0.0,64.6534423828125,0.0,2.0,0.0,0.0,0.5,20.7090682983398,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,8.30230045318604,0.0,0.0,3.0,1.08309066295624,0.0,0.0,135.841491699219,36.0442047119141,6.40444898605347,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0745356008410454,0.0787363573908806,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,26.3144702911377,0.0,26.2719268798828,0.0,0.0,-6.97099781036377,3.71501851081848,1.0,16.0168685913086,0.0,0.0,-3.48549890518188,0.0,0.0,0.0,0.0,2.26371026039124,0.0,2.50187182426453,11.9999990463257,0.8123619556427,0.212809130549431,0.439683973789215,1.6518839597702,0.0,0.0,12.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.548828482627869,0.0,0.0,1.73205077648163,0.0,0.0,243.662460327148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.086,0.0,0.0,2.01623344421387,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.442501395940781,24.0300006866455,0.272204846143723,-0.117413401603699,-0.280600011348724,-0.0587067008018494,0.0,3.0,0.0,3.0,0.166402727365494,4.0,0.0,1.24417495727539,1.24000000953674,0.0,1.0,0.0,0.0,45.82,0.110716313123703,2.0,9.0,0.557498574256897,4.0,-0.280141919851303,0.147926777601242,0.0,1.33333337306976,0.0262841023504734,,0.0,0.0,6.46437883377075,0.0,0.0,33.0994720458984,0.0,58.015998840332,0.0,8.78261947631836,0.34799998998642,0.0,0.0,0.0,1.56052386760712,0.555803835391998,107.820983886719,0.0,4.53562116622925,0.0,5.90892601013184,0.0,-28.6092376708984,34.1399993896484,0.0,4.27311706542969,-14.3046188354492,0.0,4.43865299224854,0.577350258827209,0.0,0.0,0.0,0.285714119672775,0.0,0.333176523447037,0.0,0.0,3.25175404548645,0.0,2.0,0.0,0.0,39.6477241516113
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,5.0,3.0523,1021.52349853516,1.0,0.25,10.0,1378.6884765625,0.0,3.0,1044.98400878906,21.0,80.0,0.0,1.0,950.627868652344,0.0,1.0,0.0,0.50411731004715,1.0,,0.0,0.0,-0.326386094093323,0.235702261328697,0.0941291823983192,0.287457466125488,0.512992799282074,0.0,0.015651723369956,,0.474854648113251,0.75394743680954,-0.0442486554384232,0.0,0.0,0.0,,0.113077633082867,,251.0,,0.107108667492867,0.0,10.0,,0.114507332444191,10.0,0.0,0.0,0.5,,0.0,0.0,,0.0,,2.52506470680237,0.0,0.0,0.638012588024139,0.0,22.1271991729736,0.0,0.831232190132141,5.0,,2.0,0.710414528846741,,,,16.0,10.0,1.0,17.0,2.0,0.0,0.0,0.0,3.0,0.335922211408615,0.0573123581707478,0.0,0.0,12.4567474048443,1.0,0.0239986199885607,0.176470588235294,0.0,5.55765595463138,0.0,,3.02972651605232,,0.0,0.0,,9.89373207092285,1.0,31.9720726013184,0.0,4.0,,,0.0,3.0,1.0,8.54774475097656,0.0,3.40983009338379,11.9989995956421,4.95305967330933,,3.49143624305725,,1.68811810016632,2.43306875228882,80.0,11.5436058044434,6.43187379837036,0.0,1.69454097747803,7.70270872116089,,0.873986423015594,0.0,6.80506134033203,0.0,0.527350664138794,,5.40193462371826,1.0,0.27908980846405,3.0,0.0,1.0,0.0,1.0,4.29859685897827,59.4188,2.8039402961731,19.0,,0.0,0.0,0.0,2.17042803764343,4.0,1.28603947162628,2.0,,244.080001831055,,,0.239399999380112,,1.0,17.0,0.0,17.0,0.277933925390244,3.0,0.0,,1.46000003814697,0.0,9.0,0.0,0.0,132.68,,16.0,473.0,,12.4567470550537,-0.350755363702774,,0.0,5.55765581130981,,3.02972650527954,,0.0,26.821964263916,0.0,0.0,,0.0,234.171997070312,0.5,,1.51699995994568,0.338061690330505,0.0,0.0,,,,0.0,13.5580348968506,0.0,26.3055934906006,0.0,,132.679992675781,0.0,23.2737045288086,,2.32489705085754,33.297119140625,1.03745746612549,0.0,3.07844924926758,0.0,,26.7674541473389,,3.4332103729248,0.0,,0.0,5.0,0.0,27.6612510681152,883.160827636719
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,2.0,-0.5304,77.1634368896484,0.0,0.0,0.0,48.205078125,0.0,2.0,20.1300659179688,12.0,10.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0258971359580755,1.0,0.5457524061203,0.0,0.0,-0.0077446112409234,0.0,-0.00475293956696987,0.0,0.0,1.0,-0.000451017724117264,0.527751624584198,0.0,0.0,0.0,0.0,0.0,0.0,0.566922068595886,0.0,5.82073593139648,14.0,187.44384765625,0.0,0.0,0.0,157.981506347656,0.0,3.0,0.0,0.0,0.333333343267441,24.147159576416,1.0,0.0,0.87393456697464,0.0,0.465259522199631,0.0,0.0,0.0,0.0,0.0,18.5746002197266,0.0,0.0,3.0,2.96306324005127,2.0,0.0,229.343032836914,133.577865600586,14.6518859863281,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.439834237098694,0.0,0.0,4.0,0.5,0.0,0.333333333333333,0.0,3.0,0.0,8.76993560791016,4.0,11.3648300170898,0.0,1.0,-6.61929750442505,5.50450658798218,0.0,14.113076210022,0.0,0.0,-2.57551908493042,34.1942710876465,0.0,1.0,2.0,2.7844569683075,0.0,4.27146291732788,11.9989995956421,1.34933531284332,0.240906774997711,0.557677507400513,1.30737638473511,0.0,0.20412415266037,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.608564913272858,0.0,0.0,1.0,0.0,0.0,237.047958374023,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.8641,0.0,1.0,3.4026951789856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.15447148680687,109.019996643066,0.178847908973694,-0.0899699106812477,-0.6632000207901,-0.0350066162645817,0.0,3.0,0.0,3.0,0.0072840116918087,4.0,0.0,2.22720813751221,1.46000003814697,0.0,2.0,0.0,2.0,38.05,0.166609719395638,2.0,10.0,0.845528483390808,4.0,-0.375708431005478,0.492467075586319,0.0,3.0,0.0540177188813686,4.0,0.126065447926521,0.0,11.0543441772461,0.0,1.0,62.2075157165527,0.0,52.0359992980957,0.0,36.2319602966309,-0.367000013589859,0.0,0.0,0.0,3.97421026229858,0.374779522418976,41.8991928100586,0.0,7.42565584182739,0.0,4.71997594833374,0.0,-24.4036388397217,38.0499992370605,0.0,3.52617335319519,-9.49527263641357,0.0,2.33237051963806,0.0,0.0,0.0,0.0,0.404845207929611,1.16618525981903,0.241393774747849,0.0,1.0,7.13416481018066,0.0,2.0,0.0,0.0,98.1918869018555
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,2.0,1.5044,541.586669921875,0.0,0.16666667163372,6.0,677.832336425781,0.0,2.0,513.872619628906,16.0,42.0,0.0,2.0,178.294006347656,0.0,0.0,0.0,0.0609119385480881,0.0,0.608439147472382,0.0,0.0,-0.0117154391482472,0.0,-0.0168144591152668,0.0680413842201233,0.0,0.0,-0.00374627718701959,0.548727810382843,0.20412415266037,0.0,-0.010968217626214,0.0,0.0,0.0,0.0157665833830833,0.0,3.33430361747742,67.0,56.8157043457031,0.0240562614053488,0.0,6.0,285.95068359375,0.0550550147891045,5.0,0.25,0.0,0.400000005960464,40.8883171081543,0.0,0.0,0.879307389259338,0.0,0.363095372915268,1.65096366405487,0.0,0.0,0.571411728858948,0.0,42.771598815918,0.0,0.458181768655777,4.16992521286011,8.76686668395996,0.0,0.517970085144043,200.081878662109,166.63427734375,18.8290481567383,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.343221783638,0.386013686656952,0.0,0.0,7.11111111111111,0.666666686534882,0.0545544736087322,0.0,0.0,2.72222222222222,0.0,7.74248600006104,1.70414201183432,49.1901664733887,0.0,0.0,-40.9670639038086,8.88063430786133,0.0,34.9688529968262,0.0,3.0,-7.57400798797607,41.4395713806152,0.0,0.0,2.0,5.5206446647644,0.0,5.66568040847778,11.8500003814697,2.88233089447021,0.220592573285103,2.18815040588379,1.54161882400513,1.65096366405487,1.3642612695694,42.0,6.85337114334106,5.85380077362061,0.0,0.679777145385742,4.19837713241577,2.26108050346375,0.447884202003479,0.0,3.87279200553894,0.0,0.123998917639256,301.908508300781,2.86036610603333,0.0,0.0157485194504261,3.0,0.0,0.0,0.0,0.0,1.81676292419434,40.2768,1.33160018920898,10.0,6.11163139343262,0.0,0.0,6.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.417262226343155,184.029998779297,0.369963467121124,-0.347508668899536,-0.621299982070923,-0.0642475485801697,0.0,9.0,0.0,9.0,0.160536900162697,0.0,0.0,3.83478450775146,1.78999996185303,0.0,4.0,0.0,0.0,52.04,0.00257976679131389,8.0,84.0,0.582737743854523,7.11111116409302,-0.302876174449921,0.485321700572968,0.0,2.72222232818604,0.0548395365476608,1.70414197444916,0.120692603290081,0.0,19.607551574707,0.0,0.0,68.6977310180664,0.0,135.532997131348,0.0,57.2135543823242,0.409000009298325,0.0,0.0,0.0,6.46491718292236,0.526159405708313,143.266174316406,0.0,6.75244903564453,1.0,17.4327297210693,0.0,-119.316429138184,52.0400009155273,0.0,11.2841081619263,-22.0592708587646,1.47827804088593,16.5682163238525,0.760079681873322,1.0,1.55802857875824,0.0,0.466731607913971,17.0104885101318,0.149083182215691,2.07593297958374,2.0,15.0152063369751,0.0,2.0,0.0,6.64409589767456,498.368713378906
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,3.0,1.9937,500.190856933594,0.0,0.0,0.0,510.253051757812,0.0,3.0,502.404876708984,23.0,44.0,0.0,0.0,467.279357910156,0.0,0.0,0.0,0.694509625434875,0.0,0.699516892433167,0.0,0.0,-0.488427400588989,0.0,0.067335419356823,0.0,0.0,5.0,0.230953961610794,0.473630160093307,0.0,0.0,-0.245941653847694,0.0,0.0,0.0,0.977876961231232,0.0,0.336492985486984,129.0,-13.7828702926636,0.0,0.0,0.0,696.687683105469,0.0,8.0,0.0,0.0,0.5,59.7382621765137,0.0,0.0,0.939161241054535,0.0,0.238945618271828,0.0,0.0,0.0,0.179558381438255,0.0,48.6879005432129,0.0,0.250215739011765,4.58496236801147,18.5321731567383,2.0,0.230193644762039,226.692352294922,338.066650390625,19.4723892211914,12.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,8.0,0.117851130664349,1.27260959148407,0.0,0.0,12.0,1.0,0.0,0.727272727272727,3.0,9.09090909090909,0.0,3.0077657699585,7.43801652892562,112.342224121094,0.0,0.0,-167.5361328125,8.30350685119629,0.0,34.9710578918457,0.0,0.0,-18.8109111785889,28.4219074249268,0.0,8.0,0.0,8.73930931091309,0.0,4.92080450057983,11.9985628128052,4.9009256362915,0.144570529460907,2.51223731040955,1.30275011062622,2.99395751953125,1.495081782341,44.0,9.23420429229736,2.80488777160645,0.0,0.941751778125763,5.84606504440308,2.79466271400452,0.543282866477966,0.0,3.93915748596191,0.0,0.255511283874512,438.745666503906,2.62877511978149,0.0,0.142036244273186,0.0,0.0,0.0,0.0,0.0,1.82685959339142,48.937,1.2742737531662,11.0,7.96052408218384,0.0,0.0,0.0,0.68454122543335,1.0,0.348461717367172,0.0,0.514751553535461,352.059997558594,0.351065188646317,-0.767649710178375,1.12810003757477,-0.0861914977431297,0.0,11.0,0.0,11.0,0.184893444180489,12.0,0.0,4.18798398971558,1.46000003814697,0.908560276031494,7.0,0.0,3.0,27.69,0.122840777039528,0.0,238.0,0.485248476266861,12.0,-0.357339948415756,0.723651766777039,0.0,9.09090900421143,0.041681807488203,7.43801641464233,0.0608387850224972,0.0,26.8407230377197,0.0,0.0,105.903312683105,0.0,226.42199420929,0.0,157.933776855469,0.898000001907349,0.0,0.0,0.0,9.09686851501465,0.447664558887482,240.475219726562,0.0,19.0332775115967,3.0,37.4616661071777,0.0,-358.621063232422,27.6900005340576,0.0,18.8477649688721,-40.2658729553223,0.433012694120407,21.124324798584,0.20412415266037,3.0,0.654647946357727,0.0,0.381455332040787,19.0683345794678,0.0990718379616737,0.696923434734344,0.0,37.9377708435059,0.0,3.0,1.0,20.9097862243652,508.957275390625
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,3.0,1.8997,577.956237792969,0.0,0.0,6.0,707.177551269531,0.0,3.0,559.677734375,21.0,50.0,0.0,3.0,348.459045410156,1.0,0.0,0.0,0.139927044510841,3.0,0.892589688301086,0.0,0.0,-0.117422834038734,0.0,0.0606911815702915,0.0833333358168602,0.0,0.0,-0.00768641661852598,0.527471125125885,0.142258897423744,0.0,-0.00368866696953773,0.0,0.0,0.0,0.417523056268692,0.0,4.64361047744751,115.0,93.1011581420898,0.0277777779847383,0.0,6.0,399.411376953125,0.0416666679084301,7.0,0.0,1.0,0.428571432828903,44.6296119689941,0.5,0.0,0.698054492473602,0.0,0.300135612487793,0.965489387512207,0.0,0.0,0.358292639255524,1.0,45.5429992675781,0.0,0.347525507211685,4.45943164825439,13.4875421524048,1.0,0.360471665859222,225.008712768555,251.79866027832,18.8997039794922,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,2.0,0.305901706218719,1.76491224765778,0.0,0.0,9.09090909090909,0.75,0.0,0.181818181818182,0.0,4.13265306122449,0.0,10.6758546829224,3.26530612244898,47.0799560546875,0.0,1.0,-52.6853828430176,8.52332019805908,0.0,15.9979438781738,1.0,2.0,-9.18342304229736,107.769264221191,0.0,2.0,3.0,6.25661468505859,0.0,4.61589288711548,11.9962921142578,3.29497408866882,0.339964002370834,2.33963227272034,1.25234770774841,3.30192732810974,1.31430613994598,50.0,8.26758480072021,6.29469060897827,1.0,0.773613035678864,5.18154048919678,1.45177054405212,0.514938712120056,0.0,4.75544691085815,0.0,0.188523501157761,249.147018432617,2.94016623497009,0.0,0.0761425420641899,4.0,0.0,0.0,0.0,1.0,2.23148417472839,45.1572,1.74555850028992,11.0,8.76034355163574,0.0,0.0,5.0,0.788991153240204,0.0,0.532657027244568,0.0,0.369575649499893,331.029998779297,0.165720745921135,-0.413577973842621,1.32850003242493,-0.0720894783735275,1.0,11.0,0.0,11.0,0.232823744416237,4.0,0.0,6.8910493850708,2.00999999046326,0.0,6.0,0.0,0.0,56.11,0.0476605817675591,10.0,166.0,0.630424380302429,9.09090900421143,-0.357173413038254,0.705483794212341,0.0,4.13265323638916,0.052952766418457,3.26530623435974,0.301945507526398,0.0,23.7499294281006,0.0,1.63299322128296,80.3092727661133,0.0,140.10099697113,0.0,89.8710403442383,1.51600003242493,0.0,0.0,1.04004192352295,6.74561262130737,0.436678141355515,131.907562255859,0.0,11.5920696258545,0.0,12.4944448471069,0.0,-147.612716674805,56.1100006103516,0.0,11.8306474685669,-25.729907989502,1.05047678947449,15.7992906570435,0.901047587394714,0.0,1.38447082042694,0.0,0.288198471069336,11.8306474685669,0.197282612323761,1.6854807138443,0.0,26.4248790740967,0.0,3.0,0.0,9.16273975372314,536.6259765625
+InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,4.0,3.6928,1018.98681640625,0.0,0.117851130664349,12.0,1294.36608886719,0.0,3.0,1185.32141113281,30.0,82.0,0.0,1.0,847.443725585938,1.0,2.0,0.0,0.239372387528419,0.0,0.788095653057098,0.0,0.0,-0.0838342383503914,0.0,-0.0622194483876228,0.170103460550308,0.0,0.0,-0.00147466454654932,0.598395884037018,0.236435204744339,0.0,0.0137823270633817,0.0,0.0,0.0,1.17659771442413,0.0,1.85815179347992,282.0,151.914108276367,0.0561312772333622,0.0,12.0,620.528625488281,0.0488124862313271,10.0,0.0,0.0,0.5,43.1053619384766,0.365148365497589,0.0,0.930824339389801,0.0,0.272582799196243,2.10257887840271,0.0,0.0,0.519709348678589,0.0,70.7602996826172,0.0,0.570058226585388,5.08746290206909,38.1999359130859,0.0,0.545248508453369,319.697784423828,406.952117919922,21.9254760742188,17.0,12.0,0.0,18.0,0.0,0.0,0.0,0.0,3.0,0.291330099105835,0.0474804118275642,0.0,0.0,13.4320987654321,1.0,0.0196418557316065,0.166666666666667,1.0,6.80529300567108,0.0,3.53209638595581,4.0,81.7914428710938,0.0,0.0,-104.11457824707,8.78825092315674,0.0,15.9949197769165,0.0,4.0,-10.3248014450073,33.7218475341797,0.0,3.0,1.0,9.49882793426514,0.0,4.93019866943359,11.8500003814697,5.19697856903076,0.307740807533264,3.4618022441864,1.44284343719482,8.36953830718994,2.25419449806213,82.0,12.0875759124756,9.66111278533936,0.0,1.37216150760651,8.29202461242676,2.32010412216187,0.859252214431763,0.0,6.90607595443726,0.0,0.325603753328323,453.759643554688,5.70336294174194,0.0,0.1608045399189,8.0,0.0,0.0,0.0,0.0,4.29105091094971,68.0244,3.38411498069763,22.0,13.6405763626099,0.0,0.0,12.0,1.85076665878296,0.0,1.1806515455246,0.0,0.344184726476669,689.039978027344,0.170088425278664,-0.438122242689133,0.217899993062019,-0.0434475652873516,0.0,18.0,0.0,18.0,0.104167252779007,2.0,0.0,10.1438751220703,2.45000004768372,0.0,9.0,0.0,0.0,59.97,0.0862571820616722,16.0,580.0,0.655815243721008,13.4320983886719,-0.347041964530945,0.834805309772491,0.0,6.80529308319092,0.0449770465493202,4.0,0.0691756457090378,0.0,35.6503105163574,0.0,1.23449110984802,155.846755981445,0.0,214.16299533844,1.0,198.381622314453,2.33699989318848,0.0,0.0,1.11104762554169,10.6882638931274,0.457426488399506,167.78369140625,0.0,16.787691116333,0.0,18.8544330596924,0.0,-213.576477050781,59.9700012207031,0.0,19.5227279663086,-21.1798839569092,1.88694846630096,24.9936656951904,0.810617208480835,0.0,2.53965830802917,0.0,0.387021064758301,24.8795032501221,0.097555711865425,3.10130476951599,1.0,79.5315628051758,0.0,4.0,0.0,18.2150402069092,916.188659667969
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,1.0,1.3956,131.628326416016,0.0,0.0,0.0,94.4086608886719,0.0,1.0,58.8737564086914,9.0,14.0,0.0,0.0,22.8639373779297,0.0,0.0,0.0,0.28129854798317,0.0,0.627651691436768,0.0,0.0,-0.241093024611473,0.0,0.153912678360939,0.0,0.0,2.0,-0.0687064453959465,0.727145254611969,0.0,0.0,0.0152375204488635,0.0,0.0,0.0,0.451100260019302,0.0,1.26053285598755,24.0,-10.6238269805908,0.0,0.0,0.0,199.439346313477,0.0,4.0,0.0,0.0,0.5,44.5817718505859,0.0,0.0,0.925621569156647,0.0,0.542313277721405,0.0,0.0,0.0,0.0,0.0,22.2912998199463,0.0,0.0,3.32192802429199,2.5290310382843,0.0,0.0,154.928131103516,96.4139938354492,16.3550987243652,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,0.0,0.854330480098724,0.0,0.0,5.0,1.0,0.0,0.5,1.0,4.0,0.0,12.9270191192627,4.0,53.0561065673828,0.0,0.0,-33.0175743103027,6.16513395309448,0.0,34.9701538085938,0.0,0.0,-9.04608726501465,23.8368091583252,0.0,2.0,0.0,4.09024858474731,0.0,4.77278184890747,11.998706817627,2.18091773986816,0.228881388902664,0.858777821063995,1.97650825977325,0.5,0.462910056114197,14.0,4.12132024765015,0.0,0.0,0.262445330619812,2.41421365737915,0.671533823013306,0.0,0.0,1.35355341434479,0.0,0.0,296.643280029297,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.353553384542465,22.525,0.0,2.0,3.10556173324585,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.516574859619141,44.0299987792969,0.216235861182213,-0.321471929550171,0.924300014972687,-0.0880762189626694,0.0,4.0,0.0,4.0,0.186238631606102,5.0,0.0,1.98292756080627,1.35000002384186,0.0,3.0,0.0,0.0,9.23,0.145255610346794,0.0,20.0,0.483425140380859,5.0,-0.337501972913742,0.300842374563217,0.0,4.0,0.051033116877079,4.0,0.0743784382939339,0.0,11.3491716384888,0.0,0.0,49.6513824462891,0.0,110.926997184753,0.0,30.8987636566162,0.833999991416931,0.0,0.0,0.0,5.24148321151733,0.498882681131363,165.551956176758,0.0,7.12882804870605,2.0,21.1999759674072,0.0,-103.025352478027,9.22999954223633,0.0,8.56765842437744,-28.2266750335693,0.0,8.86397171020508,0.0,2.0,0.0,0.0,0.7504802942276,5.90347480773926,0.240013495087624,0.0,0.0,6.23527908325195,0.0,1.0,0.0,8.71275329589844,156.442977905273
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,4.0,-0.3149,460.870361328125,0.0,0.117851130664349,6.0,546.823059082031,0.0,4.0,455.392456054688,17.0,44.0,0.0,2.0,253.048461914062,0.0,0.0,0.0,0.230345711112022,1.0,0.754344582557678,0.0,0.0,-0.109142914414406,0.0,0.0139139862731099,0.102062076330185,0.0,0.0,0.0307378731667995,0.563698053359985,0.0589255653321743,0.0,-0.128197506070137,0.0,0.0,0.0,0.289373338222504,0.0,0.943277776241302,90.0,108.99333190918,0.0248451996594667,0.0,6.0,378.057769775391,0.0124225998297334,6.0,0.0,1.0,0.5,50.2211074829102,0.81649661064148,0.0,0.730463981628418,0.0,0.258414387702942,1.0,0.0,0.0,0.260300755500793,0.0,38.8917999267578,3.0,0.250304788351059,4.32192802429199,10.2466516494751,0.0,0.180872112512589,233.055877685547,246.720916748047,22.9378852844238,10.0,6.0,0.0,10.0,1.0,0.0,0.0,0.0,2.0,0.134364366531372,2.91487336158752,0.0,0.0,8.1,1.0,0.0170103460550308,0.2,0.0,4.0,0.0,10.1559009552002,2.28571428571429,44.3050193786621,0.0,1.0,-46.9028053283691,8.39600563049316,0.0,15.9949178695679,1.0,1.0,-9.74334144592285,96.2562713623047,0.0,2.0,2.0,5.24221324920654,0.0,4.60374212265015,11.8500003814697,2.75321388244629,0.310228139162064,1.70935046672821,1.20758390426636,3.30192732810974,1.07360363006592,44.0,7.39734125137329,4.29827976226807,0.0,0.586622178554535,4.8425350189209,1.53290414810181,0.307913690805435,0.0,3.78362226486206,0.0,0.0854465588927269,260.862152099609,3.09851837158203,1.0,0.034988209605217,4.0,0.0,0.0,0.0,0.0,2.03653573989868,35.8906,1.41711032390594,11.0,7.20184755325317,0.0,0.0,2.0,0.569035589694977,0.0,0.319035589694977,1.0,0.34739887714386,199.039993286133,0.212848737835884,-0.367768347263336,-1.70729994773865,-0.0763982459902763,0.0,10.0,0.0,10.0,0.244296982884407,4.0,0.0,5.37957000732422,1.67999994754791,0.0,5.0,0.0,0.0,68.01,0.040180429816246,10.0,121.0,0.65260112285614,8.10000038146973,-0.27377125620842,0.690865874290466,0.0,4.0,0.0642304793000221,2.28571438789368,0.269536018371582,0.0,19.3295516967773,0.0,0.0,83.2285461425781,0.0,130.085997581482,0.200000002980232,88.1085815429688,-1.71599996089935,0.0,0.0,0.0,8.19154167175293,0.444035589694977,124.062538146973,0.0,8.61044883728027,0.0,11.8544330596924,0.0,-131.336853027344,68.0100021362305,0.0,11.1906356811523,-27.2832221984863,1.08925569057465,13.5502986907959,0.402368932962418,0.0,1.33925569057465,0.0,0.199850246310234,12.8823909759521,0.230724766850471,1.37377345561981,1.0,19.8347778320312,0.0,4.0,0.0,8.49511051177979,429.152160644531
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,1.0,4.579,2396.72265625,0.0,0.224513411521912,18.0,3232.0029296875,0.0,1.0,3515.61865234375,57.0,138.0,0.0,1.0,3506.79736328125,3.0,0.0,0.0,0.246040821075439,1.0,0.967082679271698,0.0,0.0,-0.140002518892288,0.0,-0.0517990402877331,0.287457466125488,0.0,3.0,0.134300261735916,0.496205627918243,0.22488921880722,0.0,-0.0798024237155914,0.0,0.0,0.0,1.76222217082977,0.0,0.264865815639496,644.0,385.935485839844,0.0919278040528297,0.0,18.0,1196.92199707031,0.0573041327297688,14.0,0.0,2.0,0.5,40.8353614807129,0.0,0.0,0.979337513446808,0.0,0.212925404310226,6.53404712677002,0.0,0.0,1.40484130382538,1.0,132.098602294922,0.0,1.96607422828674,5.80735492706299,123.332458496094,3.0,2.39179992675781,563.261291503906,910.33154296875,28.2178192138672,28.0,18.0,0.0,30.0,0.0,0.0,0.0,0.0,8.0,0.78515750169754,13.3006086349487,0.0,0.0,22.68,1.0,0.0932265371084213,0.266666666666667,1.0,12.0,0.0,2.09810042381287,6.76,131.325241088867,0.0,0.0,-212.245193481445,12.8652935028076,0.0,15.9949216842651,5.0,4.0,-9.34438800811768,15.3023872375488,0.0,8.0,0.0,17.0596866607666,0.0,5.54172658920288,11.9932527542114,9.9068489074707,0.356851041316986,7.11527252197266,1.24837327003479,28.786205291748,4.7902660369873,138.0,19.7693748474121,29.4478054046631,0.0,3.34842014312744,13.6858720779419,3.4951331615448,2.30556273460388,0.0,11.5511894226074,0.0,1.23510336875916,725.284790039062,9.24487113952637,0.0,0.767329394817352,14.0,0.0,0.0,1.0,0.0,7.76180648803711,120.8397,6.39319515228271,41.0,27.5448474884033,0.0,0.0,15.0,4.03773736953735,1.0,3.02909231185913,0.0,0.239439532160759,2725.02001953125,0.126888826489449,-0.386977314949036,3.6470000743866,-0.0170372109860182,0.0,30.0,0.0,30.0,0.0761179253458977,6.0,1.0,22.2874908447266,4.09999990463257,0.0,13.0,0.0,4.0,13.67,0.0639764741063118,21.0,2141.0,0.76056045293808,22.6800003051758,-0.344497978687286,1.22920250892639,0.0,12.0,0.0381019562482834,6.76000022888184,0.0206625070422888,0.454280138015747,66.9990005493164,0.0,6.99716281890869,417.144104003906,0.0,342.291991233826,0.0,674.179870605469,6.34200000762939,0.0,0.0,2.81658959388733,20.8977546691895,0.292304009199142,177.325836181641,0.0,35.5990028381348,0.0,29.1344566345215,0.0,-286.590423583984,12.4700002670288,1.0,31.1627388000488,-12.6175403594971,2.9704258441925,40.1624603271484,1.35956633090973,0.0,5.04136896133423,0.0,0.459863603115082,42.2176513671875,0.0467898212373257,7.260573387146,0.0,288.150451660156,0.0,1.0,0.0,44.1624603271484,2078.65356445312
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,3.7268,771.783020019531,0.0,2.25,0.0,998.993408203125,1.5,0.0,581.665893554688,8.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.292480915784836,0.0,0.592920899391174,0.0,0.0,-0.109680347144604,0.0,-0.146240457892418,0.0,0.0,0.0,0.109680347144604,0.884060978889465,0.0,0.0,0.0,0.0,0.0,0.0,1.01569628715515,0.0,0.0,34.0,-304.742858886719,0.0,0.0,0.0,201.849624633789,0.0,3.0,0.0,0.0,0.333333343267441,33.6416053771973,0.0,0.0,1.0,0.0,0.16666667163372,0.0,0.0,0.0,6.56038331985474,0.0,41.8779983520508,0.0,2.47959184646606,4.0,4.1460394859314,2.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,1.0,3.38643431663513,11.4000768661499,0.0,0.728931486606598,8.0,0.5,3.7193877696991,0.142857142857143,0.0,1.75,2.81159281730652,8.48928165435791,2.22222222222222,92.8682174682617,0.0,0.0,-61.5122337341309,12.6744661331177,0.0,34.9739570617676,0.0,0.0,-10.2520389556885,0.0,0.0,1.0,0.0,7.80336046218872,0.0,8.03598403930664,11.998706817627,3.65168023109436,0.0725714564323425,5.55798292160034,1.88402760028839,0.0,2.89285707473755,38.0,7.0,0.0,0.0,0.0,3.25,1.01573896408081,0.0,0.0,4.5,0.0,0.0,304.742858886719,2.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.58,0.0,9.0,3.56451725959778,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.05999994277954,0.284958332777023,-0.662360489368439,3.37639999389648,-0.110393412411213,0.0,7.0,0.0,7.0,0.357137441635132,8.0,0.0,1.53308212757111,1.01999998092651,0.0,2.0,0.0,2.0,0.0,0.284946382045746,0.0,58.0,0.0,8.0,-0.136371359229088,0.0,2.0,1.75,0.0,2.22222232818604,0.0,0.0,16.6000003814697,0.0,0.0,0.0,0.0,236.739994049072,0.0,0.0,3.88199996948242,0.0,0.0,0.0,0.0,0.500000417232513,304.742858886719,0.0,2.51999998092651,6.0,54.2765197753906,0.0,-201.849624633789,0.0,0.0,18.7104244232178,-33.6416053771973,4.5,69.986946105957,2.5,6.0,1.5,1.0,0.49996629357338,78.4147796630859,0.5,0.0,0.0,9.29221057891846,0.5,0.0,0.0,0.0,708.911071777344
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,4.0,2.5271,1167.0078125,1.0,0.25,11.0,1560.53942871094,0.0,3.0,1306.734375,28.0,80.0,0.0,2.0,1036.8095703125,0.0,0.0,0.0,0.174915611743927,1.0,0.87833434343338,0.0,0.0,-0.098772220313549,0.117851130664349,0.037061370909214,0.234708055853844,0.5,1.0,-0.0191033855080605,0.517229914665222,0.323895931243896,0.0,0.00737108942121267,0.0,0.0,0.0,0.794957041740417,0.079056940972805,2.37359595298767,252.0,36.3968086242676,0.106834717094898,0.0,6.0,615.241271972656,0.114541046321392,10.0,0.0,0.0,0.5,47.1584625244141,1.15470051765442,0.111111111938953,0.942843616008759,0.0,0.20823435485363,2.18224716186523,0.0,0.0,0.784009456634521,0.0,19.2633991241455,0.0,0.959335803985596,5.0,25.2473449707031,1.0,0.891325294971466,243.382522583008,332.481201171875,21.7098236083984,16.0,6.0,0.0,17.0,1.0,0.0,0.0,0.0,3.0,0.396617084741592,0.222689613699913,0.0,0.0,12.4567474048443,1.0,0.0339391753077507,0.176470588235294,0.0,5.55765595463138,0.0,0.441576570272446,3.02972651605232,93.2197875976562,0.0,2.0,-127.346153259277,10.1661405563354,1.0,31.9720726013184,1.0,2.0,-11.4612588882446,25.7414245605469,0.0,3.0,3.0,8.89976978302002,1.0,3.58039736747742,11.9989995956421,5.25416564941406,0.286807835102081,3.84432291984558,1.34106934070587,4.25141477584839,2.77505731582642,80.0,11.5436058044434,9.28654956817627,0.0,1.85767018795013,7.70270872116089,2.25698781013489,1.09794175624847,0.0,6.76628255844116,0.0,0.638539612293243,424.626800537109,5.58511114120483,0.0,0.343377232551575,4.0,0.0,0.0,0.0,0.0,4.19562721252441,64.1821,2.9540581703186,21.0,10.7365980148315,0.0,0.0,5.0,2.15935635566711,1.0,1.43055689334869,2.0,0.459592163562775,601.070007324219,0.21021443605423,-0.627841949462891,-0.47189998626709,-0.0565062910318375,0.0,17.0,0.0,17.0,0.191225305199623,2.0,0.0,7.68465280532837,1.67999994754791,0.0,9.0,0.0,0.0,125.0,0.0740418061614037,9.0,472.0,0.540407836437225,12.4567470550537,-0.275425553321838,0.738242983818054,0.0,5.55765581130981,0.0482046045362949,3.02972650527954,0.0571563951671124,0.0,32.7455177307129,0.0,0.0,109.611755371094,0.0,228.191997528076,0.5,149.738967895508,2.20499992370605,0.288675129413605,0.0,0.0,9.77741527557373,0.524204850196838,206.985717773438,0.0,15.9944839477539,0.0,25.1166439056396,0.0,-282.760070800781,125.0,0.0,22.4712314605713,-25.4486389160156,2.42793583869934,31.5262813568115,1.03745746612549,0.0,3.05008983612061,0.0,0.299634635448456,27.4687175750732,0.104883171617985,3.25661945343018,1.0,49.7718124389648,0.0,5.0,2.0,22.6650505065918,1015.02001953125
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,4.0,1.6824,1207.34753417969,0.0,0.416666656732559,12.0,1646.71838378906,0.0,4.0,1566.87707519531,30.0,82.0,0.0,4.0,1076.45288085938,0.0,0.0,0.0,0.0679397881031036,0.0,0.759042322635651,0.0,0.0,-0.0140925543382764,0.0,-0.0334786921739578,0.136082768440247,0.0,0.0,0.0145832905545831,0.577564299106598,0.350732952356339,0.0,0.00270501663908362,0.0,0.0,0.0,0.0298178177326918,0.0,1.29299449920654,230.0,127.114860534668,0.0481125228106976,0.0,12.0,736.536376953125,0.0796118155121803,9.0,1.04277527332306,0.0,0.444444447755814,62.5426216125488,0.0,0.0,0.802625060081482,0.0,0.201304972171783,5.26933193206787,0.0,0.0,0.936467051506042,0.0,73.6706008911133,0.0,0.945904433727264,5.0,31.6342105865479,0.0,1.09223628044128,309.846221923828,463.303680419922,29.8970985412598,16.0,12.0,0.0,17.0,0.0,0.0,0.0,0.0,1.0,0.5,5.62258958816528,0.0,0.0,12.4567474048443,0.800000011920929,0.0833333358168602,0.0588235294117647,0.0,5.10416666666667,0.0,4.4704065322876,2.83111111111111,90.0093688964844,0.0,0.0,-134.588287353516,10.0137023925781,0.0,14.0060987472534,2.0,6.0,-16.0804538726807,97.2224731445312,0.0,1.0,4.0,8.77350234985352,0.0,5.88872241973877,11.8500003814697,4.88076829910278,0.351227015256882,3.6873927116394,1.27005994319916,5.46963167190552,2.50690865516663,82.0,11.7067422866821,15.0080585479736,0.0,1.50863575935364,7.57538747787476,2.76436471939087,1.04163086414337,0.0,7.05539989471436,0.0,0.531730711460114,395.355102539062,5.94414329528809,0.0,0.264090657234192,6.0,0.0,0.0,0.0,0.0,4.03467750549316,69.5276,3.39886808395386,24.0,14.0861377716064,0.0,0.0,10.0,2.18593811988831,0.0,1.32471287250519,0.0,0.370969712734222,721.039978027344,0.196247175335884,-0.554699778556824,-2.37120008468628,-0.0662748888134956,0.0,17.0,0.0,17.0,0.151954084634781,0.0,0.0,11.2919549942017,2.33999991416931,0.0,8.0,0.0,0.0,104.08,0.00211682007648051,16.0,440.0,0.629030287265778,12.4567470550537,-0.302005261182785,0.940569996833801,0.0,5.10416650772095,0.0606952048838139,2.83111119270325,0.197374954819679,0.0,34.8551025390625,0.0,0.0,152.623306274414,0.0,200.159996032715,0.0,228.213012695312,-0.582000017166138,0.0,0.0,0.0,14.7266397476196,0.538953304290771,182.731353759766,0.0,12.6648979187012,0.0,17.4399528503418,0.0,-273.232666015625,104.080001831055,0.0,17.6647415161133,-32.6455268859863,3.11453151702881,25.3294811248779,1.27614235877991,0.0,3.48781371116638,0.0,0.153542309999466,26.0494575500488,0.0829052925109863,4.9586329460144,4.0,46.6511116027832,0.0,4.0,0.0,16.9971122741699,1051.61157226562
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,2.1425,194.132553100586,0.0,0.0,0.0,135.155410766602,0.0,0.0,0.0,5.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.487032920122147,0.0,0.0,-0.09635528922081,0.0,0.031750425696373,0.0,0.0,0.0,0.0,0.343090027570724,0.0,0.0,0.0,0.0,0.0,0.0,0.479520052671432,0.0,15.6364164352417,9.0,-178.969955444336,0.0,0.0,0.0,98.6959228515625,0.0,2.0,0.0,0.0,0.5,34.8454856872559,0.0,0.0,0.924281597137451,0.0,0.36738058924675,0.0,0.0,0.0,0.0,0.0,24.172700881958,0.0,0.0,3.0,1.46446228027344,0.0,0.0,55.8829116821289,18.9705429077148,8.63898277282715,4.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.4578629732132,3.31604099273682,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,24.3019962310791,0.0,68.2801284790039,0.0,0.0,-23.1790218353271,9.64176177978516,0.0,78.9185180664062,0.0,0.0,-7.61916828155518,22.0140552520752,0.0,0.0,0.0,4.80909824371338,0.0,6.52099990844727,11.9998188018799,2.4432008266449,0.0446100309491158,3.31373596191406,1.14698350429535,0.0,0.0,12.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.810129880905151,0.0,0.0,1.73205077648163,0.0,0.0,268.721710205078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.421,0.0,0.0,2.12397623062134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.807787954807281,4.03000020980835,0.381421357393265,-0.274219363927841,1.82099997997284,-0.0901385545730591,0.0,3.0,0.0,3.0,0.27433830499649,3.0,0.0,0.834326267242432,1.24000000953674,0.0,1.0,0.0,0.0,0.0,0.225765258073807,0.0,9.0,0.192212015390396,4.0,-0.125714510679245,0.0652501136064529,0.0,1.33333337306976,0.0297142062336206,,0.0757184252142906,0.0,9.83679294586182,0.0,0.0,16.2471618652344,0.0,162.820997238159,0.0,5.51541566848755,2.41199994087219,0.0,0.0,0.0,2.51166152954102,0.400000005960464,234.852874755859,0.0,3.22320699691772,3.0,62.6835975646973,0.0,-79.7253799438477,0.0,0.0,12.5561504364014,-26.2065029144287,0.0,47.9866561889648,0.577350258827209,2.0,0.0,0.0,0.403893411159515,0.0,0.710292398929596,0.0,0.0,3.91255211830139,0.0,0.0,1.0,0.0,228.361831665039
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.0,2.1266,477.553131103516,1.0,0.20412415266037,6.0,597.202575683594,0.0,0.0,534.106994628906,18.0,50.0,0.0,0.0,316.810821533203,1.0,0.0,0.0,0.21725906431675,0.0,0.82075822353363,0.0,0.0,-0.0755610838532448,0.0,-0.0506919026374817,0.0833333358168602,0.5,0.0,-0.027259599417448,0.500692009925842,0.107038088142872,0.5,0.091019794344902,0.0,0.0,0.0,0.214712738990784,0.0,0.493825614452362,89.0,38.2402267456055,0.0277777779847383,0.0,6.0,268.835357666016,0.0237628296017647,5.0,0.0,0.0,0.400000005960464,29.4612617492676,0.0,0.0,0.96997231245041,0.0,0.445908278226852,1.0,0.0,0.0,0.347062289714813,0.0,10.2016000747681,0.0,0.409329682588577,4.45943164825439,12.2518453598022,0.0,0.345112711191177,192.206665039062,149.266204833984,11.5401611328125,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,2.0,0.160743087530136,0.00968256033957005,0.0,0.0,9.09090909090909,0.666666686534882,0.0259728021919727,0.181818181818182,1.0,4.13265306122449,0.0,4.63512086868286,2.21453287197232,53.2990379333496,0.0,0.0,-41.3916206359863,7.89644336700439,1.0,16.0169315338135,0.0,2.0,-6.20380306243896,10.3947858810425,0.0,2.0,0.0,5.98135948181152,0.0,3.60853624343872,11.9989995956421,3.02847790718079,0.183339655399323,1.92895865440369,1.14394283294678,3.96540641784668,1.28186655044556,50.0,8.26758480072021,4.29827976226807,0.0,0.780607521533966,5.25321865081787,2.70563793182373,0.431488394737244,0.0,4.36065673828125,0.0,0.127702206373215,335.7783203125,3.34855341911316,0.0,0.0480379872024059,4.0,0.0,0.0,0.0,0.0,2.62088251113892,41.816,1.79927670955658,14.0,6.91675806045532,0.0,0.0,6.0,0.702221035957336,0.0,0.34432190656662,2.0,0.44476717710495,214.039993286133,0.391171395778656,-0.345402747392654,-0.0983999967575073,-0.0517691858112812,0.0,11.0,0.0,11.0,0.189124897122383,2.0,0.0,3.99640727043152,1.78999996185303,0.0,4.0,0.0,0.0,55.05,0.0310423951596022,10.0,150.0,0.55523282289505,9.09090900421143,-0.371313691139221,0.431189507246017,0.0,4.13265323638916,0.0333363898098469,2.21453285217285,0.0300277099013329,0.0,20.4935512542725,0.0,1.01626551151276,66.5367736816406,0.0,146.080996513367,0.0,51.6719436645508,2.23900008201599,0.0,0.0,0.81649661064148,3.99489331245422,0.427006334066391,153.966430664062,0.0,10.8244485855103,0.0,13.6833953857422,0.0,-119.569137573242,43.3699989318848,0.0,12.9373016357422,-17.9211006164551,1.48758697509766,16.4352073669434,0.636082768440247,0.0,2.22699189186096,0.0,0.216244518756866,16.8783874511719,0.201315388083458,2.58764219284058,0.0,21.490255355835,0.0,3.0,0.0,14.5417680740356,433.404205322266
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,2.0,1.2774,434.580871582031,0.0,0.117851130664349,6.0,524.978576660156,0.0,1.0,423.533020019531,18.0,40.0,0.0,1.0,171.696548461914,1.0,0.0,0.0,0.170042678713799,0.0,0.819215834140778,0.0,0.0,-0.089079923927784,0.0,-0.0266305580735207,0.0833333358168602,0.0,0.0,0.0456021428108215,0.516623556613922,0.142258897423744,0.0,-0.0151315554976463,0.0,0.0,0.0,0.0994619578123093,0.0,3.83784985542297,67.0,168.585021972656,0.0277777779847383,0.0,6.0,286.873229980469,0.027377737686038,5.0,0.0,0.0,0.400000005960464,31.5754528045654,0.0,0.0,0.903398096561432,0.0,0.413690388202667,1.0,0.0,0.0,0.291233360767365,0.0,41.1491012573242,0.0,0.317625373601913,4.16992521286011,10.9267778396606,0.0,0.233439296483994,255.269912719727,214.151412963867,18.439432144165,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,1.0,0.142258897423744,0.0852056071162224,0.0,0.0,7.11111111111111,0.666666686534882,0.0196418557316065,0.111111111111111,1.0,3.2396694214876,0.0,5.13670444488525,1.70414201183432,29.64231300354,0.0,0.0,-24.8675727844238,7.8891978263855,0.0,15.9949169158936,0.0,2.0,-4.49192571640015,33.0334854125977,0.0,1.0,1.0,5.29499959945679,0.0,4.79683923721313,11.9935121536255,2.72839784622192,0.20493945479393,1.74195027351379,1.08293700218201,3.96540641784668,1.13892531394958,40.0,6.69023466110229,4.29827976226807,0.0,0.666426181793213,4.3425350189209,2.53178691864014,0.342146188020706,0.0,3.43006896972656,0.0,0.0970777943730354,308.921325683594,2.81349611282349,0.0,0.0292277447879314,4.0,0.0,0.0,0.0,0.0,1.99955224990845,37.4064,1.20977282524109,10.0,6.68824291229248,0.0,0.0,6.0,0.469913214445114,0.0,0.176776692271233,0.0,0.253498077392578,252.020004272461,0.378542900085449,-0.212664976716042,-0.291900008916855,-0.0384144969284534,0.0,9.0,0.0,9.0,0.092901661992073,2.0,0.0,4.05699443817139,2.00999999046326,0.0,4.0,0.0,0.0,35.25,0.0148711642250419,8.0,86.0,0.746501922607422,7.11111116409302,-0.347105711698532,0.626256465911865,0.0,3.23966932296753,0.0539235919713974,1.70414197444916,0.0966019108891487,0.0,20.2231369018555,0.0,1.01626551151276,87.290771484375,0.0,114.082997322083,0.0,73.2301025390625,0.564000010490417,0.0,0.0,0.81649661064148,6.3054518699646,0.441985070705414,86.6848831176758,0.0,11.0948629379272,0.0,10.1344566345215,0.0,-72.721809387207,35.25,0.0,9.8303689956665,-13.136022567749,1.06903564929962,11.9965543746948,0.402368932962418,0.0,1.40829122066498,0.0,0.124328434467316,11.5500202178955,0.148024991154671,1.30473780632019,1.0,18.6366386413574,0.0,2.0,0.0,5.66446256637573,405.733917236328
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,4.0,-0.6643,546.307800292969,0.0,0.16666667163372,6.0,676.005126953125,0.0,4.0,573.9990234375,19.0,50.0,0.0,2.0,307.674743652344,0.0,0.0,1.0,0.209689497947693,2.0,0.741162598133087,0.0,0.0,-0.110353417694569,0.0,0.0144127625972033,0.0833333358168602,0.5,0.0,0.00728851510211825,0.512633383274078,0.107038088142872,0.0,0.00552301481366158,0.0,0.0,0.0,0.0185022614896297,0.0,6.97288036346436,113.0,69.6233444213867,0.0277777779847383,0.0,6.0,484.545288085938,0.0277777779847383,7.0,0.0,1.0,0.428571432828903,63.5386657714844,1.0,0.0,0.562495946884155,0.0,0.259614020586014,1.31037068367004,0.0,0.0,0.364555716514587,0.0,44.8667984008789,1.0,0.320082038640976,4.45943164825439,11.7324733734131,0.0,0.260942578315735,226.756393432617,286.211944580078,31.5035247802734,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,2.0,0.212310209870338,0.244728088378906,0.0,0.0,9.09090909090909,0.75,0.0152145158499479,0.181818181818182,0.0,4.13265306122449,0.0,7.11995267868042,2.5,60.3217163085938,0.0,1.0,-76.1380767822266,8.10157012939453,0.0,15.9982604980469,1.0,2.0,-12.2979516983032,167.953186035156,0.0,2.0,3.0,5.74221324920654,0.0,4.09343147277832,11.996319770813,3.0377733707428,0.340611845254898,2.02684044837952,1.29073655605316,3.30192732810974,1.29851746559143,50.0,8.26758480072021,7.06555128097534,0.0,0.709029912948608,5.23638200759888,1.75842130184174,0.423959404230118,0.0,4.43307065963745,0.0,0.184192270040512,215.936264038086,3.41157078742981,0.0,0.0603795535862446,4.0,0.0,0.0,0.0,1.0,2.26314687728882,39.2691,1.55943465232849,13.0,8.36130332946777,0.0,0.0,5.0,1.06115663051605,0.0,0.582466721534729,1.0,0.409318506717682,251.039993286133,0.210304692387581,-0.516641855239868,-0.494700014591217,-0.0834488645195961,0.0,11.0,0.0,11.0,0.309630632400513,2.0,0.0,6.58437967300415,1.78999996185303,0.0,6.0,0.0,0.0,78.18,0.00221284432336688,11.0,162.0,0.590681493282318,9.09090900421143,-0.346704214811325,0.745558261871338,0.0,4.13265323638916,0.0820640549063683,2.5,0.437504053115845,0.0,21.4583435058594,0.0,0.0,87.0493850708008,0.0,144.088996887207,0.0,109.873741149902,-0.572000026702881,0.0,0.0,0.0,12.0938711166382,0.507164597511292,157.133041381836,0.0,8.3836555480957,0.0,13.2689142227173,0.0,-198.333343505859,75.3499984741211,0.0,12.190357208252,-32.0351409912109,1.53323936462402,15.9372091293335,0.70412415266037,0.0,1.58155786991119,0.0,0.270938664674759,14.9931087493896,0.230241656303406,1.48758697509766,1.0,20.3079986572266,0.0,3.0,0.0,9.82692337036133,500.452545166016
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,2.5529,288.931091308594,0.0,0.0,0.0,287.442962646484,0.0,0.0,0.0,5.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.175556600093842,0.0,0.632967114448547,0.0,0.0,-0.140445277094841,0.0,0.0526669770479202,0.0,0.0,0.0,0.0,0.38088396191597,0.0,0.0,0.0,0.0,0.0,0.0,0.813429832458496,0.0,73.3382568359375,12.0,-333.544067382812,0.0,0.0,0.0,179.96760559082,0.0,2.0,0.0,0.0,0.5,65.6051025390625,0.0,0.0,0.84728217124939,0.0,0.25,0.0,0.0,0.0,0.0,0.0,26.8490009307861,0.0,0.0,3.32192802429199,1.98519086837769,0.0,0.0,73.3382568359375,27.4842662811279,27.4842662811279,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.91572594642639,12.8493576049805,0.0,0.826530635356903,5.0,1.0,0.0,0.0,0.0,1.0,0.0,23.1472549438477,0.0,195.393264770508,0.0,0.0,-73.2256393432617,10.4394407272339,0.0,34.9720077514648,0.0,0.0,-18.3064098358154,73.3382568359375,0.0,0.0,0.0,5.03557348251343,0.0,6.91758489608765,11.999472618103,2.26778674125671,1.01611385616707e-05,3.85714292526245,1.16383755207062,0.0,0.0,20.0,4.5,0.0,0.0,0.0,2.0,0.813473224639893,0.0,0.0,3.0,0.0,0.0,406.88232421875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.143,0.0,0.0,2.44040417671204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.84728217124939,4.03999996185303,0.333335429430008,-0.317527711391449,3.58459997177124,-0.0793819278478622,0.0,4.0,0.0,4.0,0.399312883615494,4.0,0.0,0.813501119613647,1.12999999523163,0.0,1.0,0.0,0.0,0.0,0.333317667245865,0.0,16.0,0.152717858552933,5.0,-0.118298806250095,0.0572325848042965,1.0,1.0,0.0572325848042965,,0.152717858552933,0.0,10.4799995422363,0.0,0.0,35.2185401916504,0.0,153.822996139526,0.0,13.1985101699829,2.86400008201599,0.0,0.0,0.0,13.1985101699829,0.355824142694473,406.88232421875,0.0,1.67999994754791,4.0,35.8510131835938,0.0,-152.483337402344,0.0,0.0,11.8069496154785,-38.1208343505859,0.0,52.2765197753906,2.0,4.0,0.0,0.0,0.427129507064819,0.0,1.0,0.0,0.0,4.96389150619507,0.5,0.0,0.0,0.0,300.538757324219
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,2.0,0.0332,169.141845703125,0.0,0.0,0.0,169.141845703125,0.0,2.0,84.6071166992188,14.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.363465756177902,0.0,0.394083887338638,0.0,0.0,-0.181732878088951,0.0,-0.181732878088951,0.125,0.0,4.0,0.181732878088951,0.668623089790344,0.0,0.0,0.0,0.0,0.0,0.0,0.60224449634552,0.0,0.283450722694397,36.0,158.309768676758,0.0416666679084301,0.0,0.0,187.692901611328,0.0,3.0,0.0,0.0,0.0,29.2668991088867,0.0,0.0,0.817110419273376,0.0,0.5,0.0,0.0,0.0,0.0,0.0,22.0869998931885,0.0,0.0,3.58496260643005,3.83650279045105,4.0,0.0,203.961395263672,153.365829467773,12.1033611297607,6.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0685392394661903,0.0,0.0,4.16666666666667,0.0,0.0,0.0,2.0,2.22222222222222,0.0,11.4912214279175,1.33333333333333,11.3952379226685,0.0,0.0,-8.56848526000977,5.4162769317627,0.0,15.9977836608887,0.0,0.0,-4.28424263000488,45.6516189575195,0.0,0.0,0.0,3.6449236869812,0.0,5.14009809494019,11.9969358444214,2.15470051765442,0.153316795825958,1.22474491596222,1.67101049423218,3.30192732810974,0.744016945362091,24.0,4.24264049530029,0.0,0.0,0.439826399087906,3.0,1.05634951591492,0.25,0.0,2.12132024765015,0.0,0.0,203.961395263672,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,21.638,0.75,3.0,3.58813309669495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.182889580726624,166.020004272461,0.294400840997696,-0.13752119243145,-0.261799991130829,-0.0687605962157249,0.0,6.0,0.0,6.0,0.0921870470046997,0.0,0.0,1.9295392036438,1.67999994754791,0.333333343267441,2.0,0.0,0.0,18.46,0.167843416333199,0.0,27.0,0.817110419273376,4.16666650772095,-0.39736932516098,0.614414393901825,0.0,2.22222232818604,0.0484885014593601,1.33333337306976,0.182889580726624,0.0,13.978343963623,0.0,0.0,50.9114151000977,0.0,80.0419979095459,0.0,38.2821044921875,-0.379999995231628,0.0,0.0,0.0,3.02115654945374,0.687700510025024,45.6516189575195,0.0,12.5776557922363,0.0,7.54893827438354,0.0,-34.327075958252,18.4599990844727,0.0,7.32836771011353,-17.163537979126,0.0,7.32836771011353,0.0,0.0,0.0,0.0,0.314686894416809,3.77446913719177,0.093886747956276,0.0,0.0,8.65217113494873,0.0,2.0,0.0,0.0,169.214233398438
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,3.0,2.6932,656.833068847656,0.0,0.0,6.0,801.6083984375,0.0,2.0,702.356567382812,26.0,58.0,0.0,1.0,530.594482421875,2.0,1.0,0.0,0.27417328953743,1.0,0.842608034610748,0.0,0.0,-0.143512085080147,0.0,0.00628252327442169,0.0833333358168602,0.0,1.0,-0.00526176439598203,0.539439141750336,0.117851130664349,0.142857149243355,-0.0343243405222893,0.0,0.0,0.0,0.444171845912933,0.0,2.47512078285217,171.0,211.254623413086,0.0277777779847383,0.0,6.0,459.907562255859,0.0237628296017647,9.0,0.0,1.0,0.444444447755814,35.1003303527832,0.0,0.0,0.839829087257385,0.0,0.319197446107864,0.965489387512207,0.0,0.0,0.300014048814774,0.0,55.1216011047363,1.0,0.388213247060776,4.70043992996216,21.5283813476562,3.0,0.347315818071365,316.435089111328,345.174377441406,15.9656391143799,13.0,6.0,0.0,13.0,0.0,0.0,0.0,0.0,3.0,0.242576986551285,0.40538689494133,0.0,0.0,11.0769230769231,0.800000011920929,0.0,0.230769230769231,1.0,5.671875,0.0,9.68125534057617,4.1522491349481,44.3457183837891,0.0,0.0,-48.373291015625,8.43958759307861,0.0,15.9982614517212,0.0,2.0,-8.06748294830322,67.5305404663086,0.0,3.0,1.0,7.81918334960938,0.0,4.70232963562012,11.9962491989136,4.19209384918213,0.411157101392746,2.58593082427979,1.21941387653351,4.25141477584839,1.43862783908844,58.0,9.6817979812622,6.74402570724487,0.0,0.970399975776672,6.21954536437988,1.23486649990082,0.568886876106262,0.0,5.30497550964355,0.0,0.235598087310791,354.085021972656,3.46798777580261,0.0,0.141670480370522,4.0,0.0,0.0,0.0,1.0,2.83077645301819,53.0088,2.06282901763916,14.0,14.1742191314697,0.0,0.0,6.0,1.10268676280975,0.0,0.840018510818481,0.0,0.249470084905624,520.030029296875,0.0871206000447273,-0.272127479314804,0.636699974536896,-0.0453842133283615,1.0,13.0,0.0,13.0,0.161129385232925,4.0,0.0,12.4951810836792,2.23000001907349,0.0,8.0,0.0,2.0,41.82,0.0313366018235683,10.0,280.0,0.750529944896698,11.0769233703613,-0.371988624334335,0.818694651126862,0.0,5.671875,0.0378677658736706,4.15224933624268,0.160170897841454,0.111111111938953,28.9723091125488,0.0,2.45063710212708,133.413955688477,0.0,166.114995956421,0.0,145.530883789062,1.36000001430511,0.0,0.0,1.61887037754059,6.73136186599731,0.385739237070084,105.180465698242,0.0,17.4476909637451,0.0,14.9089260101318,,-114.733177185059,41.8199996948242,0.0,14.3286466598511,-19.1346893310547,1.07524120807648,18.3803901672363,0.81649661064148,0.0,1.62162148952484,0.0,0.294235527515411,15.3286466598511,0.200870364904404,1.81219387054443,0.0,42.5561180114746,0.0,3.0,0.0,13.1624612808228,611.956970214844
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,3.0,3.2348,1531.79089355469,0.0,0.52578341960907,12.0,2054.35205078125,0.0,3.0,2036.25830078125,41.0,100.0,0.0,1.0,1593.89318847656,4.0,0.0,0.0,0.196440890431404,1.0,0.862822711467743,0.0,0.0,-0.121314816176891,0.0,0.0172865353524685,0.16666667163372,0.0,0.0,0.0107605876401067,0.597665905952454,0.19245009124279,0.0,-0.00618466874584556,0.0,0.0,0.0,1.29934942722321,0.0,3.29188060760498,377.0,269.238861083984,0.0555555559694767,0.0,12.0,759.389343261719,0.0526229776442051,12.0,0.0,1.0,0.5,40.2588348388672,0.0,0.333333343267441,0.928898215293884,0.0,0.235096111893654,3.34162521362305,0.0,0.0,1.4901270866394,0.0,93.3126983642578,0.0,1.38528668880463,5.32192802429199,69.6057891845703,0.0,1.30079197883606,433.071624755859,550.959228515625,23.3029384613037,20.0,12.0,0.0,21.0,0.0,0.0,0.0,0.0,4.0,0.8254514336586,3.42990398406982,0.0,0.0,16.3718820861678,1.0,0.19073785841465,0.19047619047619,0.0,7.31985731272295,0.0,6.54332399368286,4.25,97.79248046875,0.0,0.0,-124.412841796875,10.0454006195068,0.0,14.0095205307007,2.0,4.0,-10.1210479736328,42.4409523010254,0.0,4.0,1.0,12.5132293701172,0.0,6.01162242889404,11.9933195114136,6.62880229949951,0.361825317144394,5.25760221481323,1.41841232776642,8.69190216064453,3.34475517272949,100.0,14.6983060836792,15.6241292953491,1.0,2.01914501190186,9.48607063293457,2.56922292709351,1.24741947650909,0.100000001490116,8.69686985015869,0.0,0.748991012573242,554.463439941406,7.00575113296509,0.0,0.458151817321777,8.0,0.0,0.0,0.0,0.0,5.05976009368896,87.4687,3.68780708312988,30.0,20.99827003479,0.0,0.0,11.0,2.66021800041199,0.0,2.01539397239685,0.0,0.274470686912537,1384.03002929688,0.122354030609131,-0.349185079336166,1.85199999809265,-0.028406385332346,0.0,21.0,0.0,21.0,0.0691192895174026,3.0,0.0,17.1296977996826,3.0,0.0,11.0,0.0,0.0,30.33,0.0618788823485374,16.0,899.0,0.725529313087463,16.3718814849854,-0.319642126560211,0.923027634620667,0.0,7.31985712051392,0.0390396527945995,4.25,0.0711017623543739,0.908560276031494,47.2226524353027,0.0,5.90230369567871,258.502349853516,0.0,246.20799446106,0.0,328.869964599609,2.47399997711182,0.0,0.0,3.77033662796021,13.9096260070801,0.37319353222847,163.832748413086,0.0,26.9173469543457,0.0,21.079963684082,0.0,-208.430099487305,30.3299999237061,2.0,22.1632976531982,-16.9558944702148,3.62239933013916,29.9971122741699,1.52578341960907,0.0,4.27267599105835,0.0,0.447552919387817,31.3294811248779,0.147186368703842,4.8503532409668,0.0,147.788436889648,0.0,3.0,0.0,24.9971122741699,1349.19128417969
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,4.0,0.074,106.382423400879,0.0,0.0,0.0,83.7383422851562,0.0,4.0,58.4049873352051,10.0,18.0,0.0,2.0,33.8700866699219,0.0,2.0,0.0,0.233150854706764,2.0,0.745191693305969,0.0,0.0,-0.140805423259735,0.0,-0.0260395612567663,0.0,0.200000002980232,0.0,0.114162385463715,0.645650744438171,0.0,0.0,-0.0905358642339706,0.0,0.0,0.0,1.41550253829337e-06,0.0,11.4525747299194,38.0,41.8912391662598,0.0,0.0,0.0,296.114807128906,0.0,5.0,0.0,0.0,0.400000005960464,64.2740936279297,0.0,0.0,0.494302451610565,0.0,0.363286316394806,0.0,0.0,0.0,0.0,0.0,19.657600402832,0.0,0.0,3.58496260643005,3.15775442123413,0.0,0.0,174.994262695312,168.188400268555,29.1971225738525,6.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,1.0,0.0,0.090600997209549,0.0,0.0,6.0,0.666666686534882,0.0,0.2,0.0,5.0,0.0,14.9809808731079,5.33333333333333,41.0086860656738,0.0,0.0,-39.4137763977051,5.16938781738281,0.0,15.9982585906982,0.0,0.0,-10.8071193695068,155.804046630859,0.0,1.0,2.0,2.94355487823486,0.0,3.66973209381104,11.9966878890991,1.23279559612274,0.412073999643326,0.461880207061768,1.52551221847534,0.333333343267441,0.169946223497391,18.0,4.8284273147583,0.0,0.0,0.0596284791827202,2.91421365737915,0.647580146789551,0.0133333336561918,0.0,1.70710682868958,0.0,0.0,152.293258666992,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.5,22.2416,0.25,3.0,5.52380657196045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.432016223669052,51.0400009155273,0.117234393954277,-0.415214270353317,-0.300999999046326,-0.113850295543671,2.0,5.0,0.0,5.0,0.171854048967361,6.0,0.0,4.87622499465942,1.24000000953674,0.0,4.0,0.0,0.0,65.18,2.56254907071707e-07,6.0,35.0,0.56798380613327,6.0,-0.372415870428085,0.545893788337708,0.0,5.0,0.094765916466713,5.33333349227905,0.505697548389435,0.0,9.99117183685303,0.0,0.0,53.9152641296387,0.0,84.0339984893799,1.0,51.8183937072754,0.667999982833862,0.0,0.0,0.0,8.99555492401123,0.391931653022766,133.10302734375,0.0,5.69282817840576,0.0,8.26891422271729,0.0,-127.926391601562,65.1800003051758,0.0,6.35654258728027,-35.0769691467285,0.0,5.43930244445801,0.0,0.0,0.0,0.0,0.487929850816727,4.10693216323853,0.227760478854179,0.0,0.0,8.681565284729,0.0,4.0,0.0,2.66418385505676,120.79940032959
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,4.0,1.8732,1456.04833984375,0.0,0.533291578292847,12.0,2170.16137695312,0.0,2.0,2336.44018554688,26.0,100.0,0.0,2.0,1853.97216796875,0.0,0.0,0.0,0.366812855005264,2.0,0.794486939907074,0.0,0.0,-0.0878835543990135,0.0,0.021934911608696,0.17311979830265,1.25397157669067,0.0,-0.104478187859058,0.541985213756561,0.462436646223068,0.0,-0.156254231929779,0.0,0.0,0.0,3.78351046492753e-06,0.0,3.87766671180725,224.0,42.8246459960938,0.0637375190854073,0.0,12.0,772.229187011719,0.116054050624371,7.0,0.0,2.0,0.428571432828903,70.452880859375,0.0,0.0,0.675501644611359,2.0,0.22842188179493,14.3172817230225,0.0,0.0,1.15068924427032,0.0,70.934196472168,0.0,1.68299055099487,5.16992521286011,24.8756771087646,0.0,2.10549235343933,266.654479980469,419.826629638672,25.1961898803711,18.0,12.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.500499069690704,0.137344360351562,0.0,0.0,13.005,0.75,0.123337551951408,0.0,0.0,4.83555555555556,0.0,8.20955753326416,1.98347107438017,109.785034179688,0.0,0.0,-172.847946166992,10.1118154525757,0.0,15.9979286193848,4.0,6.0,-22.197696685791,159.161376953125,0.0,0.0,2.0,9.17502498626709,0.0,5.49807024002075,11.8999996185303,5.34349584579468,0.286439388990402,4.05764627456665,1.30670952796936,4.81319952011108,3.02830338478088,100.0,12.861442565918,16.0331611633301,0.0,2.20604062080383,8.6090612411499,3.14692997932434,1.50037264823914,0.0,8.01701831817627,0.0,0.82978481054306,331.322967529297,7.26169109344482,0.0,0.478003054857254,6.0,0.0,0.0,0.0,2.0,6.58201360702515,63.0786,5.23861265182495,35.0,11.051664352417,0.0,0.0,10.0,3.45582246780396,0.0,2.42318892478943,2.0,0.456344544887543,478.040008544922,0.284747153520584,-0.718478739261627,0.370599985122681,-0.0922693833708763,0.0,20.0,0.0,20.0,0.252414166927338,0.0,0.0,7.90473079681396,2.55999994277954,0.0,6.0,0.0,0.0,74.6,3.42347561854695e-07,18.0,512.0,0.543655455112457,13.0050001144409,-0.360632389783859,0.855942964553833,0.0,4.83555555343628,0.0513700172305107,1.98347103595734,0.324498385190964,0.0,33.1823425292969,0.0,0.0,130.789855957031,0.0,232.149993896484,0.0,205.918380737305,0.206000000238419,0.0,0.0,0.0,12.3583364486694,0.535361468791962,223.829849243164,0.0,10.6616563796997,0.0,21.0978755950928,0.0,-352.402587890625,74.5999984741211,0.0,21.3283672332764,-45.2566871643066,3.76783084869385,32.6567344665527,1.35069239139557,0.0,7.07157707214355,0.0,0.22936287522316,39.6492881774902,0.138346612453461,11.0662279129028,0.0,35.9274368286133,0.0,4.0,0.0,38.8624114990234,1189.06872558594
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,2.2986,242.417053222656,0.0,0.0,0.0,168.016525268555,0.0,0.0,0.0,5.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,0.515992939472198,0.0,0.0,-0.084744393825531,0.0,0.0278795715421438,0.0,0.0,0.0,0.0,0.552301347255707,0.0,0.0,0.0,0.0,0.0,0.0,0.523763537406921,0.0,0.399753630161285,9.0,-185.497497558594,0.0,0.0,0.0,75.5463333129883,0.0,2.0,0.0,0.0,0.5,24.7733993530273,0.0,0.0,0.997613489627838,0.0,0.406662255525589,0.0,0.0,0.0,0.0,0.0,26.9811992645264,0.0,0.0,3.0,1.55380153656006,0.0,0.0,25.8515777587891,8.23350143432617,2.49348020553589,4.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,2.5250928401947,4.09981489181519,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,26.8186893463135,0.0,50.132137298584,0.0,0.0,-15.9666481018066,10.7978801727295,0.0,78.91943359375,0.0,0.0,-5.28481149673462,0.56607574224472,0.0,0.0,0.0,5.6391658782959,0.0,7.10049629211426,11.9998188018799,2.92244052886963,0.0482944510877132,4.79835081100464,1.37104856967926,0.0,0.0,12.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.790106236934662,0.0,0.0,1.73205077648163,0.0,0.0,236.634582519531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.495,0.0,0.0,2.18151497840881,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.891013860702515,4.03000020980835,0.362182378768921,-0.283780157566071,2.02480006217957,-0.093928575515747,0.0,3.0,0.0,3.0,0.259139686822891,3.0,0.0,0.867645025253296,1.24000000953674,0.0,1.0,0.0,0.0,0.0,0.240091681480408,0.0,9.0,0.108986109495163,4.0,-0.129896730184555,0.0347111262381077,0.0,1.33333337306976,0.010512113571167,,0.00238648476079106,0.0,10.7067928314209,0.0,0.0,6.13201093673706,0.0,207.271997451782,0.0,1.95299196243286,2.75,0.0,0.0,0.0,0.591455161571503,0.400000005960464,211.349075317383,0.0,4.09320688247681,3.0,98.2289352416992,0.0,-67.3128356933594,0.0,0.0,16.2570877075195,-22.2799205780029,0.0,83.5319900512695,0.577350258827209,1.0,0.0,0.0,0.418747276067734,0.0,0.706184029579163,0.0,0.0,4.09437274932861,0.0,0.0,1.0,0.0,284.861633300781
+InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.0,6.2994,2262.54956054688,0.0,0.383276641368866,26.0,3371.4052734375,0.0,0.0,3563.28051757812,36.0,128.0,0.0,0.0,2865.00317382812,0.0,0.0,0.0,0.0,0.0,0.793915331363678,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.544027209281921,0.671063303947449,0.0,0.0,0.0,8.0,0.0,2.87964758172166e-06,0.0,0.848398745059967,424.0,41.2118034362793,0.118055552244186,0.0,26.0,466.852691650391,0.20096743106842,11.0,0.0,0.0,0.454545468091965,29.2208862304688,0.0,0.0,1.0,0.0,0.0701382607221603,10.8080863952637,0.0,0.0,1.53096485137939,0.0,103.743797302246,0.0,2.2973108291626,5.45943164825439,48.7088470458984,0.0,3.02507972717285,288.272399902344,251.39631652832,17.924783706665,22.0,22.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,0.622008442878723,12.8235607147217,0.0,0.0,14.3520710059172,0.833333313465118,0.137891709804535,0.0,0.0,5.81717451523546,0.0,0.974943101406097,2.4234693877551,132.259704589844,0.0,0.0,-115.34090423584,11.0158023834229,0.0,12.1503047943115,8.0,0.0,-6.0471773147583,0.0,0.0,0.0,0.0,12.0829038619995,0.0,7.11308526992798,11.8500003814697,7.63076829910278,0.356788516044617,5.8678765296936,1.5538535118103,21.8347644805908,4.60851097106934,128.0,14.5182971954346,33.9523429870605,0.0,3.50982856750488,10.8989791870117,3.39057803153992,2.68677544593811,0.0,9.89075660705566,0.0,1.63824319839478,535.3330078125,9.21295356750488,0.0,1.10563778877258,14.0,0.0,0.0,0.0,0.0,8.31940746307373,96.466,7.57893037796021,41.0,17.7565078735352,0.0,0.0,14.0,5.48903322219849,0.0,4.40065336227417,0.0,0.461508244276047,1138.0,0.190948471426964,-0.402471661567688,3.58100008964539,-0.0211010780185461,0.0,26.0,0.0,26.0,0.123717434704304,0.0,1.0,14.3659267425537,3.88000011444092,0.0,10.0,0.0,0.0,0.0,1.62174202955612e-07,22.0,971.0,0.538491725921631,14.3520708084106,-0.178729012608528,0.469607353210449,0.0,5.81717443466187,0.0334834232926369,2.42346930503845,0.0,0.0,48.055103302002,0.0,0.0,154.321746826172,0.0,264.241992950439,0.0,134.580749511719,6.65000009536743,0.0,0.0,0.0,9.59572792053223,0.526167094707489,247.060607910156,0.0,15.3048982620239,0.0,22.0,0.0,-215.45637512207,0.0,0.0,26.0,-11.2961044311523,3.57441663742065,38.0,1.21099770069122,0.0,6.39748668670654,0.0,0.483659237623215,41.0,0.0722237750887871,10.0420055389404,0.0,66.4654922485352,0.0,0.0,0.0,34.0,1842.15393066406
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,3.0,1.6035,1327.65844726562,0.0,0.275377541780472,15.0,1949.24035644531,0.0,4.0,1782.12927246094,35.0,84.0,0.0,2.0,1265.52514648438,1.0,0.0,0.0,0.229020684957504,2.0,0.83293479681015,0.0,0.0,-0.166849657893181,0.078567422926426,0.0874186158180237,0.348110347986221,0.0,5.0,-0.0502743944525719,0.466217368841171,0.713029801845551,0.0,0.00845868326723576,0.0,0.0,0.0,1.36918663978577,0.0430331490933895,3.32958483695984,179.0,303.623565673828,0.20159113407135,0.0,0.0,539.804321289062,0.365496009588242,7.0,0.0,1.0,0.428571432828903,33.1694984436035,0.63245552778244,0.25,0.890677750110626,0.0,0.225942447781563,4.32963848114014,0.0,0.0,1.55711317062378,0.0,52.7211990356445,1.0,2.4375958442688,4.90689039230347,20.4737396240234,4.0,3.32194495201111,358.179290771484,468.452453613281,19.6263256072998,15.0,0.0,0.0,17.0,3.0,0.0,0.0,0.0,0.0,0.696422219276428,0.656748175621033,0.0,0.0,10.1730103806228,0.75,0.139915004372597,0.0,0.0,3.7856,0.0,0.798546552658081,1.64571428571429,22.5170555114746,0.0,2.0,-29.4494132995605,10.248104095459,0.0,14.0089273452759,0.0,0.0,-5.58974170684814,45.1211242675781,1.0,0.0,3.0,9.29214859008789,0.0,5.57931518554688,11.994402885437,6.112717628479,0.244097948074341,5.18173933029175,1.41732001304626,3.50243234634399,4.12279510498047,84.0,10.4138488769531,9.28120708465576,1.0,3.3086109161377,7.25402021408081,1.69682800769806,2.57244825363159,0.0,6.81375741958618,0.0,1.60819208621979,367.613891601562,5.91291666030884,0.0,1.0239018201828,0.0,0.0,0.0,0.0,0.0,5.11854648590088,57.6404,4.41153478622437,24.0,8.98590278625488,0.0,0.0,0.0,3.02995777130127,5.0,2.10218954086304,0.0,0.132180988788605,1159.0400390625,0.188832223415375,-0.172875717282295,-0.810400009155273,-0.0328132398426533,0.0,17.0,0.0,17.0,0.109662301838398,0.0,0.0,5.91988849639893,2.23000001907349,0.0,6.0,0.0,0.0,56.94,0.152370512485504,3.0,327.0,0.867819011211395,10.1730108261108,-0.295905470848083,1.13499569892883,0.0,3.78559994697571,0.0475518777966499,1.6457142829895,0.109322257339954,0.0,37.0958595275879,0.0,1.34123075008392,147.833129882812,0.0,188.148996353149,0.333333343267441,193.346725463867,1.15900003910065,1.0,0.0,1.74706780910492,8.10047149658203,0.456547528505325,54.555721282959,0.0,25.1641407012939,0.0,16.4399528503418,0.0,-71.3518676757812,53.7000007629395,1.0,18.3294811248779,-13.543173789978,2.64564681053162,27.5756320953369,1.09929239749908,0.0,4.39823865890503,0.0,0.49455514550209,26.5203971862793,0.143753379583359,6.58242130279541,0.0,43.2131652832031,0.0,2.0,4.0,19.3570995330811,1100.97204589844
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.0,3.8248,1333.83264160156,0.0,0.416666656732559,12.0,1811.68762207031,0.0,2.0,1717.30029296875,26.0,82.0,0.0,2.0,1185.3466796875,0.0,0.0,0.0,0.0893483683466911,0.0,0.764797151088715,0.0,0.0,-0.0188184101134539,0.0,-0.0431985817849636,0.136082768440247,0.0,0.0,0.0187403708696365,0.538832366466522,0.350732952356339,0.0,0.00408648420125246,0.0,0.0,0.0,0.00956003833562136,0.0,2.38546323776245,230.0,-24.2355556488037,0.0481125228106976,0.0,12.0,535.86962890625,0.106388509273529,9.0,0.111111111938953,0.0,0.444444447755814,51.3154640197754,0.0,0.0,0.91825795173645,0.0,0.264956295490265,5.26933193206787,0.0,0.0,1.29506874084473,0.0,76.0034027099609,0.0,1.27869057655334,5.0,23.9726657867432,0.0,1.53364551067352,223.884887695312,254.177444458008,20.2299842834473,16.0,12.0,0.0,17.0,0.0,0.0,0.0,0.0,1.0,0.660660147666931,0.576992154121399,0.0,0.0,12.4567474048443,0.800000011920929,0.136886715888977,0.0588235294117647,0.0,5.10416666666667,0.0,5.13477373123169,2.83111111111111,117.114166259766,0.0,0.0,-132.960205078125,10.3384552001953,0.0,34.970157623291,2.0,6.0,-14.6725120544434,38.5826835632324,0.0,1.0,2.0,9.88658905029297,0.0,6.11198806762695,11.9985237121582,5.43731164932251,0.3748839199543,4.28698444366455,1.33837532997131,5.46963167190552,2.98888921737671,82.0,11.7067422866821,15.0080585479736,0.0,1.7744802236557,7.57538747787476,2.18034934997559,1.23432004451752,0.0,7.05539989471436,0.0,0.65843939781189,433.422637939453,5.94414329528809,0.0,0.351151168346405,6.0,0.0,0.0,0.0,0.0,4.03467750549316,70.7228,3.39886808395386,24.0,13.1272668838501,0.0,0.0,10.0,2.18593811988831,0.0,1.32471287250519,0.0,0.525672972202301,489.040008544922,0.166093170642853,-0.596798717975616,0.759599983692169,-0.0658583268523216,0.0,17.0,0.0,17.0,0.136612713336945,0.0,0.0,10.9373579025269,2.33999991416931,0.0,8.0,0.0,0.0,52.04,0.000728258048184216,14.0,440.0,0.474327027797699,12.4567470550537,-0.301806002855301,0.538505494594574,0.0,5.10416650772095,0.0428596548736095,2.83111119270325,0.0817420557141304,0.0,34.3479309082031,0.0,0.0,105.674850463867,0.0,243.05199432373,0.0,119.973106384277,1.55599999427795,0.0,0.0,0.0,9.54866027832031,0.496960997581482,248.12043762207,0.0,10.4520702362061,2.0,32.1454849243164,0.0,-281.692169189453,52.0400009155273,0.0,21.2358455657959,-31.0854816436768,3.11453151702881,32.4716911315918,1.27614235877991,2.0,3.48781371116638,0.0,0.302581906318665,37.3562355041504,0.10936301201582,4.9586329460144,2.0,37.3279151916504,0.0,2.0,0.0,24.1393203735352,1160.93017578125
+InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,5.0,3.5796,1596.63195800781,0.0,0.248005643486977,6.0,2070.67895507812,0.0,3.0,2223.32202148438,45.0,112.0,0.0,2.0,2203.03784179688,1.0,0.0,0.0,0.50238025188446,2.0,0.753388583660126,0.0,0.0,-0.221480742096901,0.0,0.0566688515245914,0.0555555559694767,0.915581583976746,6.0,-0.0251564923673868,0.44772869348526,0.182469829916954,0.961124539375305,-0.237091109156609,0.0,0.0,0.0,0.946204364299774,0.0,2.09061765670776,394.0,210.535720825195,0.020833333954215,0.0,6.0,1139.14074707031,0.0410786978900433,11.0,0.0,2.0,0.363636374473572,72.7233352661133,0.0,0.0,0.673778593540192,2.0,0.186586499214172,6.85050106048584,0.0,0.0,0.95694124698639,0.0,85.2645034790039,1.0,1.20248794555664,5.52356195449829,55.8025665283203,1.0,1.29132580757141,400.015350341797,772.990112304688,25.0228443145752,23.0,6.0,2.0,24.0,1.0,0.0,0.0,0.0,0.0,0.593818306922913,0.290520995855331,0.0,0.0,19.3263888888889,0.571428596973419,0.0514953620731831,0.0,1.0,9.474609375,0.0,6.39246702194214,6.09418282548476,111.697303771973,0.0,0.0,-215.843994140625,10.3780612945557,0.0,15.9997510910034,2.0,4.0,-28.1192016601562,192.305908203125,0.0,0.0,2.0,13.2485637664795,0.0,4.75988578796387,11.9966630935669,7.9229507446289,0.15933158993721,5.86755847930908,1.33205807209015,12.6179504394531,3.8482723236084,112.0,16.8196258544922,19.1938896179199,0.0,2.60223650932312,10.9692344665527,5.54061603546143,1.63662099838257,0.0,9.87381267547607,0.0,1.02842080593109,397.189117431641,7.36281681060791,0.0,0.607528865337372,2.0,0.0,0.0,2.0,2.0,6.05602502822876,86.3921,4.41576480865479,35.0,14.2810878753662,0.0,0.0,7.0,3.05402445793152,7.0,2.03116941452026,2.0,0.321427047252655,1610.05004882812,0.387968778610229,-0.621125996112823,-0.538999974727631,-0.0809175446629524,0.0,24.0,0.0,24.0,0.310205578804016,0.0,0.0,7.79426717758179,2.89000010490417,0.0,10.0,0.0,0.0,83.83,0.0662557631731033,13.0,1150.0,0.678572952747345,19.3263893127441,-0.361301243305206,1.31127500534058,0.0,9.474609375,0.0424479320645332,6.09418296813965,0.326221436262131,0.0,50.359447479248,0.0,1.96161246299744,235.807052612305,0.0,296.192992210388,0.0,455.673797607422,2.46499991416931,0.0,0.0,1.85735380649567,14.7508411407471,0.480331927537918,189.479644775391,0.0,27.8825531005859,0.0,26.8723449707031,0.0,-366.150665283203,,0.0,25.9925518035889,-47.7004890441895,2.97902989387512,36.0953903198242,1.60959541797638,0.0,4.71232175827026,0.0,0.403997480869293,39.317195892334,0.152121692895889,6.54292392730713,0.0,110.945526123047,0.0,5.0,1.0,43.0879402160645,1420.90490722656
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,5.0,3.1476,1322.13305664062,0.0,0.117851130664349,6.0,1709.84033203125,0.0,5.0,1574.400390625,35.0,98.0,0.0,2.0,1222.34228515625,2.0,2.0,0.0,0.322217762470245,2.0,0.747806251049042,0.0,0.0,-0.109046876430511,0.0,-0.0912425741553307,0.151374712586403,0.090909093618393,0.0,0.0260024257004261,0.488766133785248,0.302046418190002,0.0,0.0210224129259586,0.0,0.0,0.0,0.993167042732239,0.0,4.76974534988403,391.0,216.281021118164,0.0518340393900871,0.0,6.0,922.801940917969,0.0709469616413116,12.0,0.0,4.0,0.5,58.7994346618652,0.0,0.0,0.797461926937103,0.0,0.221474170684814,3.53414916992188,0.0,0.0,0.708948850631714,0.0,83.5300979614258,1.0,0.785671353340149,5.32192802429199,54.184642791748,2.0,0.817220211029053,401.627105712891,631.412658691406,29.2325820922852,20.0,6.0,3.0,21.0,0.0,0.0,0.0,0.0,3.0,0.548010885715485,0.667325615882874,0.0,0.0,16.3718820861678,1.0,0.0152145158499479,0.142857142857143,0.0,7.85204081632653,0.0,4.03038549423218,5.37890625,108.793167114258,0.0,1.0,-171.037719726562,9.48136520385742,0.0,16.0060291290283,1.0,2.0,-17.3549480438232,118.884399414062,0.0,3.0,2.0,11.2913408279419,0.0,4.72460412979126,11.9884796142578,6.13155937194824,0.291112065315247,4.40067672729492,1.29984271526337,5.61419296264648,2.57810139656067,98.0,14.5351696014404,12.8350505828857,0.0,1.63689124584198,9.5417137145996,3.43408131599426,1.06548058986664,0.0,8.74923896789551,0.0,0.456870913505554,468.088775634766,6.34143400192261,0.0,0.234230920672417,4.0,0.0,0.0,0.0,1.0,4.92477178573608,80.8015,4.02929449081421,26.0,15.8957777023315,0.0,0.0,11.0,2.28259062767029,0.0,1.55467653274536,1.0,0.315765827894211,916.049987792969,0.216037333011627,-0.496426999568939,0.81690001487732,-0.0503717251121998,1.0,21.0,0.0,21.0,0.282760590314865,4.0,0.0,11.4685297012329,2.55999994277954,0.0,11.0,0.0,2.0,74.05,0.0624799281358719,18.0,951.0,0.684234142303467,16.3718814849854,-0.36407682299614,1.07570958137512,0.0,7.85204076766968,0.0498022437095642,5.37890625,0.202538058161736,0.0833333358168602,41.3058967590332,0.0,2.57361125946045,235.744323730469,0.0,254.183994293213,0.965489387512207,370.622283935547,1.78699994087219,0.0,0.0,2.53430151939392,17.1587409973145,0.505952417850494,185.346069335938,0.0,19.3361053466797,0.0,22.6289024353027,0.0,-291.389343261719,74.0500030517578,0.0,22.6889133453369,-29.5668506622314,2.44462609291077,31.04541015625,1.50754058361053,0.0,3.30553245544434,0.0,0.305124133825302,29.2115936279297,0.139373287558556,4.32414865493774,0.0,109.195175170898,0.0,5.0,0.0,23.8792247772217,1182.14709472656
+InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,7.0,1.6368,1738.45886230469,0.0,0.641010880470276,11.0,2465.10302734375,0.117851130664349,6.0,2361.29223632812,32.0,108.0,0.0,2.0,2088.92358398438,0.0,0.0,1.0,0.647244513034821,2.0,,0.0,0.0,-0.251453310251236,0.144337564706802,-0.0184305366128683,0.157617628574371,1.44224953651428,1.0,-0.0321527756750584,,0.226860836148262,0.503952622413635,0.1481923609972,0.0,0.0,0.0,,0.039283711463213,4.43275213241577,341.0,22.1334209442139,0.0486111119389534,0.0,11.0,423.083068847656,0.0764097943902016,10.0,0.0,1.0,0.5,46.8177795410156,0.16666667163372,0.0,0.862502038478851,0.0,0.311814188957214,5.79836463928223,0.0,0.0,1.59498012065887,0.0,33.6077995300293,1.0,2.07565832138062,5.39231729507446,,2.0,2.1419529914856,240.421432495117,221.748733520508,17.8626956939697,21.0,11.0,0.0,22.0,1.0,0.0,0.0,0.0,5.0,0.922211050987244,0.989826023578644,0.0,0.0417188480496407,17.3553719008264,1.0,0.195802465081215,0.227272727272727,0.0,7.05078125,0.0120431939139962,10.887020111084,4.48753462603878,100.13077545166,0.0,1.0,-92.3539657592773,12.252366065979,0.0,34.9688529968262,0.0,5.0,-13.2819709777832,63.0716133117676,1.0,5.0,3.0,11.7524185180664,0.0,4.66960048675537,11.9989995956421,6.89382648468018,,5.37824773788452,,4.50480794906616,3.54459095001221,108.0,15.6209554672241,11.0896501541138,0.0,2.42661547660828,9.78671264648438,,1.357297539711,0.0,9.81699085235596,0.0,0.848384916782379,395.637847900391,6.88214731216431,0.0,0.414886564016342,5.0,0.0,1.0,0.0,1.0,5.63892364501953,73.9211,3.65180683135986,30.0,,0.0,0.0,0.0,3.02327489852905,8.0,1.63835000991821,3.0,0.475874245166779,669.090026855469,,-0.438914716243744,-0.994899988174438,-0.0631229281425476,0.0,22.0,0.0,22.0,0.268666207790375,3.0,0.0,,1.78999996185303,0.0,9.0,0.0,0.0,133.84,,14.0,939.0,0.524125754833221,17.3553714752197,-0.363529711961746,0.483418703079224,0.0,7.05078125,0.0389411970973015,4.48753452301025,0.137497961521149,0.0,39.7447242736816,2.0,0.0,110.283584594727,0.0,319.660994529724,0.0,101.718238830566,0.88400000333786,0.0,1.0,0.0,8.19378757476807,,218.288024902344,0.0,21.7952766418457,1.0,39.4328269958496,0.0,-201.334335327148,131.009994506836,0.0,34.5085258483887,-28.9550838470459,3.98825263977051,44.8883018493652,2.55978560447693,1.0,6.10385227203369,0.0,,48.3308639526367,0.210690677165985,7.33956098556519,1.0,,0.288675129413605,5.0,0.0,50.9665107727051,1500.37390136719
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,1.9222,436.046875,,0.0,6.0,513.993774414062,0.0,1.0,341.955291748047,14.0,36.0,0.0,1.0,91.2741775512695,0.0,,0.0,0.0410009883344173,0.0,0.606096148490906,0.0,0.0,-0.0123502882197499,0.0,-0.00201437715440989,0.0833333358168602,0.0,0.0,-0.0010634494246915,0.476970613002777,0.16666667163372,0.0,-0.0180799681693316,0.0,0.0,0.0,0.00871196575462818,0.0,6.30231332778931,58.0,58.6233940124512,0.0277777779847383,0.0,6.0,206.255401611328,0.0475345477461815,5.0,0.0,0.0,0.400000005960464,34.1717338562012,0.0,0.0,0.939196586608887,0.0,0.51353257894516,0.333333343267441,0.0,0.0,0.329329013824463,0.0,39.2218017578125,0.0,0.259733587503433,4.0,6.31680250167847,0.0,0.316126346588135,204.41796875,120.390640258789,16.3922786712646,8.0,6.0,0.0,8.0,0.0,,0.0,,0.0,0.285207271575928,0.33108514547348,,0.0,6.125,0.666666686534882,0.0,0.0,,2.52,0.0,10.9352178573608,1.8,51.0590896606445,,0.0,-30.0709190368652,8.33563137054443,0.0,34.9688529968262,0.0,2.0,-6.22658777236938,21.2941074371338,0.0,0.0,1.0,5.0206446647644,,5.52943229675293,11.8500003814697,2.67698907852173,0.23381070792675,1.98798704147339,1.25117433071136,3.30192732810974,1.12198138237,36.0,5.98312759399414,5.65685415267944,0.0,0.588768482208252,3.78769373893738,1.85316288471222,0.440440118312836,0.0,3.3650438785553,0.0,0.095069095492363,328.918426513672,2.30453038215637,,0.0,4.0,0.0,,0.0,,1.4267463684082,35.8644,1.30473780632019,7.0,5.24591398239136,0.0,,6.0,0.333333343267441,0.0,0.0,,0.416303128004074,140.020004272461,0.353258341550827,-0.245179027318954,0.575399994850159,-0.050767607986927,0.0,8.0,0.0,8.0,0.111129604279995,0.0,0.0,3.38403940200806,1.89999997615814,0.0,4.0,,0.0,26.02,0.00166071439161897,7.0,62.0,0.583696901798248,6.125,-0.302465289831161,0.34376448392868,0.0,2.51999998092651,0.0468066595494747,1.79999995231628,0.0608033835887909,0.0,17.8407573699951,0.0,0.0,71.5897369384766,,121.525997161865,0.0,42.1623115539551,0.901000022888184,0.0,,0.0,5.74078178405762,0.495234131813049,145.794570922852,0.0,6.31924200057983,1.0,16.0727424621582,,-85.8647689819336,26.0200004577637,,10.1179227828979,-17.7794532775879,0.81649661064148,14.2358455657959,0.577350258827209,,0.760079681873322,0.0,0.278969526290894,11.2358455657959,0.210716232657433,1.13807117938995,1.0,11.6173505783081,0.0,1.0,0.0,4.11792278289795,411.37646484375
+InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,4.0,1.677,805.696960449219,1.0,0.16666667163372,10.0,1052.47607421875,0.0,2.0,752.099243164062,24.0,80.0,0.0,2.0,629.535461425781,0.0,0.0,0.0,0.384612798690796,2.0,0.817261099815369,0.0,0.0,-0.223581165075302,0.235702261328697,0.0150659997016191,0.352559179067612,0.5,0.0,0.0737346485257149,0.593511879444122,0.385379761457443,0.769800364971161,-0.0975982919335365,0.0,0.0,0.0,0.475355416536331,0.0634834766387939,1.2913099527359,263.0,-14.616153717041,0.0665981099009514,0.0,5.0,716.649230957031,0.0508730337023735,10.0,0.0,1.0,0.5,64.3632278442383,0.81649661064148,0.111111111938953,0.772272646427155,0.0,0.185972943902016,1.67667174339294,0.0,0.0,0.427911877632141,0.0,31.3509006500244,1.0,0.467215806245804,5.0,25.5226249694824,1.0,0.335009455680847,224.453109741211,347.025634765625,28.2358379364014,16.0,5.0,2.0,17.0,2.0,0.0,0.0,0.0,3.0,0.292378187179565,0.00281961006112397,0.0,0.0,12.4567474048443,1.0,0.00878410506993532,0.176470588235294,1.0,5.55765595463138,0.0,1.73718571662903,3.49519890260631,110.813957214355,0.0,2.0,-171.328796386719,8.48798274993896,1.0,15.9979305267334,0.0,2.0,-16.7458534240723,105.556716918945,0.0,3.0,3.0,7.96695804595947,0.0,3.38434267044067,11.9944725036621,4.34862756729126,0.355095148086548,2.96327424049377,1.39829409122467,2.94168281555176,1.82003450393677,80.0,11.5436058044434,6.47436809539795,1.0,1.13094091415405,7.64786720275879,1.95154845714569,0.561413705348969,0.0,7.04477453231812,0.0,0.282019346952438,357.965667724609,5.31117725372314,0.0,0.143174961209297,2.0,0.0,1.0,0.0,0.0,4.03987169265747,53.1664,2.62366986274719,17.0,12.5611925125122,0.0,0.0,5.0,1.63940668106079,0.0,0.948197484016418,2.0,0.515766382217407,385.079986572266,0.15536330640316,-0.797423362731934,0.0531000010669231,-0.0779409781098366,0.0,17.0,0.0,17.0,0.278198599815369,2.0,0.0,10.1342887878418,1.46000003814697,0.16666667163372,9.0,0.0,2.0,124.63,0.0378431752324104,10.0,501.0,0.484233617782593,12.4567470550537,-0.330374330282211,0.748670697212219,0.0,5.55765581130981,0.0609158016741276,3.49519896507263,0.227727338671684,0.0,27.0223445892334,0.0,0.0,104.039047241211,0.0,216.111995697021,0.5,160.854156494141,2.11700010299683,0.28571429848671,0.0,0.0,13.0879430770874,0.498917549848557,239.069274902344,0.0,13.8336563110352,0.0,20.5378284454346,0.0,-369.623565673828,116.099998474121,0.0,20.4876003265381,-36.1273880004883,2.20265746116638,28.8121356964111,1.1969233751297,0.0,2.69782185554504,0.0,0.305864721536636,21.0682201385498,0.152077406644821,2.65268397331238,0.0,47.4851837158203,0.0,4.0,1.0,16.6572933197021,710.829162597656
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,3.0,-0.2715,214.927444458008,0.0,0.0,0.0,202.936859130859,0.0,3.0,144.528701782227,17.0,24.0,0.0,1.0,75.9735717773438,1.0,0.0,0.0,0.191603675484657,0.0,0.728318989276886,0.0,0.0,-0.126738503575325,0.0,0.0497499071061611,0.0,0.0,2.0,-0.013542870990932,0.574243426322937,0.0,0.0,-0.00483899237588048,0.0,0.0,0.0,0.618277728557587,0.0,6.00271606445312,45.0,169.978927612305,0.0,0.0,0.0,265.251159667969,0.0,5.0,0.0,0.0,0.400000005960464,36.3955345153809,0.0,1.0,0.728940963745117,0.0,0.338021546602249,0.0,0.0,0.0,0.117568746209145,0.0,27.6005001068115,0.0,0.104964628815651,3.80735492706299,6.81057167053223,2.0,0.0304290316998959,243.274765014648,203.837356567383,18.1089553833008,7.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,3.0,0.105409257113934,2.32349038124084,0.0,0.0,7.0,0.666666686534882,0.0,0.5,0.0,4.16666666666667,0.0,15.4312305450439,3.84,23.2033061981201,0.0,0.0,-19.4418048858643,6.94813776016235,0.0,16.0059261322021,0.0,0.0,-5.78899335861206,85.809326171875,0.0,3.0,1.0,4.42437601089478,0.0,3.55987143516541,11.988787651062,2.27543449401855,0.271417230367661,1.34323561191559,1.53722357749939,1.65096366405487,0.61719936132431,24.0,5.69867038726807,0.0,0.0,0.310903519392014,3.30806040763855,1.0271030664444,0.0527046285569668,0.0,2.30209517478943,0.0,0.0,230.761276245117,1.47839784622192,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.696923434734344,27.2484,0.20412415266037,5.0,5.39863777160645,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.231530770659447,214.029998779297,0.190252259373665,-0.19399718940258,-1.5242999792099,-0.0577646195888519,0.0,6.0,0.0,6.0,0.280901163816452,7.0,0.0,3.75325703620911,1.57000005245209,0.0,4.0,0.0,3.0,46.33,0.114524766802788,4.0,50.0,0.768469214439392,7.0,-0.36141037940979,0.643892228603363,0.0,4.16666650772095,0.0572035275399685,3.83999991416931,0.271059036254883,0.0,16.7099304199219,0.0,1.5,77.0136337280273,0.0,92.0569982528687,0.0,64.5289077758789,-0.848999977111816,0.0,0.0,0.0,5.73276233673096,0.473185479640961,73.2958374023438,0.0,11.8900699615479,0.0,8.49444484710693,0.0,-61.4138069152832,46.3300018310547,1.0,7.02445030212402,-18.2865791320801,0.492799282073975,7.05202198028564,0.288675129413605,0.0,0.40824830532074,0.0,0.489794731140137,6.21792840957642,0.241918325424194,0.20412415266037,1.0,14.592658996582,0.0,3.0,0.0,3.49827718734741,228.729232788086
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,1.0,2.4371,1331.48156738281,0.0,0.247525274753571,15.0,1964.38366699219,0.0,3.0,1803.90026855469,30.0,84.0,0.0,3.0,1333.04040527344,1.0,0.0,0.0,0.134582966566086,3.0,0.583987653255463,0.0,0.0,-0.0549320131540298,0.078567422926426,0.000202594863367267,0.350916475057602,0.0,1.0,-0.0541762560606003,0.460353046655655,0.691662490367889,0.0,0.0489830821752548,0.0,0.0,0.0,1.16906809806824,0.0416666679084301,3.69207167625427,182.0,174.71159362793,0.163430035114288,0.0,6.0,545.180358886719,0.286269396543503,7.0,0.0,1.0,0.428571432828903,42.1506462097168,0.70710676908493,0.0,0.878070890903473,0.0,0.255763560533524,7.79327058792114,0.0,0.0,1.37471485137939,0.0,61.1085014343262,1.0,2.31747794151306,4.90689039230347,22.2556495666504,1.0,2.80166482925415,325.286254882812,372.671203613281,20.4716835021973,15.0,6.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,0.624633312225342,0.208666235208511,0.0,0.0,10.1730103806228,0.75,0.133967250585556,0.0,0.0,3.7856,0.0,9.0620288848877,1.64571428571429,71.6526031494141,0.0,2.0,-82.090347290039,10.7663288116455,0.0,14.0050926208496,1.0,2.0,-10.3161725997925,58.0212898254395,1.0,0.0,3.0,8.74855899810791,0.0,5.6653847694397,11.8999996185303,5.44919443130493,0.129687115550041,4.47955465316772,1.3016402721405,4.28426074981689,3.45891118049622,84.0,10.4138488769531,10.8581981658936,1.0,2.86462330818176,7.25402021408081,3.09447908401489,1.92973959445953,0.0,6.83538341522217,0.0,1.16914987564087,417.839630126953,5.74842691421509,0.0,0.652275443077087,4.0,0.0,0.0,0.0,0.0,5.47612047195435,60.7471,4.23943901062012,24.0,8.63502311706543,0.0,0.0,5.0,3.06746768951416,3.0,2.06396985054016,0.0,0.316425800323486,814.030029296875,0.358363717794418,-0.362520009279251,-0.456800013780594,-0.0455573536455631,0.0,17.0,0.0,17.0,0.0990799516439438,0.0,0.0,4.37147617340088,2.45000004768372,0.0,6.0,0.0,0.0,55.43,0.135386794805527,7.0,324.0,0.683574199676514,10.1730108261108,-0.293199598789215,0.783151507377625,0.0,3.78559994697571,0.0430203080177307,1.6457142829895,0.121929086744785,0.0,34.4218940734863,0.0,1.05421149730682,154.791030883789,0.0,186.152996063232,0.25,177.33967590332,0.953999996185303,0.0,0.0,2.44948983192444,9.74167442321777,0.515999555587769,150.574676513672,0.0,17.7181053161621,0.0,16.079963684082,0.0,-172.50910949707,,0.0,17.8309268951416,-21.6789646148682,2.48997497558594,26.6894702911377,1.10490465164185,0.0,4.83013200759888,0.0,0.325287699699402,25.3294811248779,0.164105772972107,6.76416397094727,0.0,46.7051734924316,0.0,1.0,3.0,21.7170867919922,1100.22790527344
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,1.0,0.7772,141.682571411133,0.0,0.0,0.0,159.966644287109,0.0,1.0,0.0,15.0,20.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0706992447376251,1.0,0.981486797332764,0.0,0.0,-0.0160443913191557,0.0,-0.0193052291870117,0.0,0.0,0.0,0.0,0.478702872991562,0.0,0.0,0.0,0.0,0.0,0.0,0.817429065704346,0.0,14.3056344985962,12.0,177.534942626953,0.0,0.0,0.0,176.917541503906,0.0,2.0,0.0,0.0,0.5,27.1382369995117,0.0,0.0,0.819401621818542,0.0,0.780284762382507,0.0,0.0,0.0,0.0,0.0,22.0650997161865,0.0,0.0,3.32192802429199,4.30807685852051,3.0,0.0,265.709136962891,132.836456298828,13.3298473358154,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.17082035541534,0.328672885894775,0.0,0.223606795072556,5.0,1.0,0.0,0.0,0.0,1.0,0.0,23.3549251556396,0.0,31.2033748626709,0.0,0.0,-15.5995607376099,6.86031246185303,0.0,15.9979419708252,0.0,0.0,-4.886559009552,63.9107513427734,1.0,0.0,1.0,3.94721364974976,0.0,4.57643604278564,11.9964618682861,1.72360682487488,0.0470477379858494,2.17082047462463,1.28265225887299,0.0,0.0,20.0,4.5,0.0,0.0,0.0,2.0,1.38360607624054,0.0,0.0,3.0,0.0,0.0,289.972564697266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,21.9718,0.0,0.0,3.64448189735413,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.249161750078201,176.009994506836,0.379644095897675,-0.12456389516592,0.573300004005432,-0.0390196107327938,1.0,4.0,0.0,4.0,0.0826524198055267,5.0,0.0,1.44344675540924,1.78999996185303,0.0,1.0,0.0,3.0,20.23,0.224292248487473,0.0,16.0,0.750838220119476,5.0,-0.415690958499908,0.375367969274521,1.0,1.0,0.0376673489809036,,0.180598378181458,1.5,14.5099296569824,0.0,0.0,94.030029296875,0.0,64.0429983139038,0.0,47.0086059570312,0.800999999046326,0.0,0.0,0.0,4.71721076965332,0.466667264699936,88.174186706543,3.0,10.9320697784424,0.0,5.77446889877319,0.0,-44.0810852050781,20.2299995422363,0.0,4.33209180831909,-13.8083896636963,0.0,6.99627590179443,2.0,0.0,0.0,0.0,0.337282091379166,0.0,0.421008199453354,0.0,0.0,9.58509635925293,0.5,1.0,0.0,0.0,154.24462890625
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,3.0682,360.666381835938,0.0,0.333333343267441,0.0,356.131713867188,0.0,0.0,182.736328125,6.0,22.0,0.0,0.0,0.0,0.0,0.0,0.0,0.134521722793579,0.0,0.594177007675171,0.0,0.0,-0.0448405742645264,0.0,-0.0672608613967896,0.0,0.0,0.0,0.0448405742645264,0.783337414264679,0.0,0.0,0.0,0.0,0.0,0.0,4.73488248609044e-10,0.0,2.35864877700806,24.0,-247.399307250977,0.0,0.0,0.0,114.20630645752,0.0,3.0,0.0,2.0,0.333333343267441,29.730297088623,0.0,0.0,0.958716094493866,0.0,0.25,1.0,0.0,0.0,1.4578629732132,0.0,30.9454002380371,2.0,0.0,3.58496260643005,2.36288285255432,0.0,0.0,11.1328229904175,4.71488237380981,2.35744118690491,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.642857134342194,5.89906930923462,0.0,0.0,6.0,0.5,0.413265317678452,0.0,0.0,2.22222222222222,0.0,16.0765762329102,3.0,69.7170562744141,0.0,0.0,-29.5259990692139,9.79723739624023,0.0,34.9720077514648,0.0,0.0,-7.38149976730347,11.1328229904175,0.0,0.0,0.0,5.53557348251343,0.0,6.75458335876465,11.998706817627,2.51778674125671,0.176044747233391,2.41960763931274,2.21223258972168,0.0,1.28571426868439,22.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,1.34040486812592,0.0,0.0,2.48803377151489,0.0,0.0,258.532135009766,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.438,0.0,4.0,3.10321760177612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.958716094493866,5.03999996185303,0.431940317153931,-0.406027644872665,2.42880010604858,-0.101506911218166,0.0,5.0,0.0,5.0,0.246189966797829,6.0,0.0,1.76281273365021,1.24000000953674,0.0,2.0,0.0,2.0,0.0,1.52579782142226e-10,2.0,29.0,0.041283905506134,6.0,-0.140288695693016,0.0174842234700918,0.0,2.22222232818604,0.00874211173504591,3.0,0.041283905506134,0.0,12.2399997711182,0.0,0.0,3.00213217735291,0.0,165.833995819092,0.0,1.27143847942352,3.02600002288818,0.0,0.0,0.0,0.635719239711761,0.666666686534882,258.532135009766,0.0,1.67999994754791,4.0,36.8510131835938,0.0,-109.491424560547,0.0,0.0,12.8069496154785,-27.3728561401367,1.33333337306976,29.2324562072754,0.666666686534882,4.0,0.0,0.0,0.762228667736053,34.8510131835938,0.5,0.0,0.0,5.46610021591187,0.0,0.0,0.0,0.0,374.542022705078
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,3.3524,719.2841796875,,0.272165536880493,6.0,932.21142578125,0.0,0.0,777.693481445312,13.0,48.0,0.0,1.0,346.188537597656,0.0,,0.0,0.150273352861404,1.0,0.565333485603333,0.0,0.0,-0.0175785459578037,0.0,-0.0557856149971485,0.0555555559694767,0.0,0.0,-0.0263081453740597,0.470818251371384,0.222222223877907,0.0,0.000335392367560416,0.0,0.0,0.0,6.18614626191061e-09,0.0,11.4762105941772,76.0,-129.255584716797,0.020833333954215,,6.0,296.159393310547,0.0801852867007256,5.0,0.0,0.0,0.400000005960464,53.6385612487793,0.0,0.0,0.824707448482513,1.0,0.46854367852211,3.53277564048767,0.0,0.0,0.854016959667206,0.0,46.7098999023438,0.0,1.26715743541718,4.32192802429199,7.01663303375244,0.0,1.17672204971313,129.886459350586,98.8798904418945,16.6480255126953,10.0,6.0,0.0,10.0,0.0,,0.0,,0.0,0.572210788726807,3.78847289085388,,0.0,8.1,0.666666686534882,0.0731925070285797,0.0,,2.93877551020408,0.0,13.1701259613037,1.75,100.81364440918,,,-76.7473526000977,9.41702556610107,0.0,34.9710578918457,0.0,4.0,-14.3903732299805,68.1937942504883,0.0,0.0,1.0,7.00359439849854,,5.6944317817688,11.9985628128052,3.57914757728577,0.17916014790535,2.9688777923584,1.32296979427338,0.5,1.77611458301544,48.0,7.72361469268799,5.11154460906982,0.0,1.35156226158142,4.60906076431274,2.29033398628235,0.493614852428436,0.0,4.39026069641113,0.0,0.306730449199677,320.834716796875,3.34344482421875,,0.0211288556456566,2.0,0.0,,0.0,,2.35571956634521,43.1368,1.30466866493225,13.0,5.35391902923584,0.0,,6.0,0.69780433177948,0.0,0.111111111938953,,0.666126132011414,79.0400009155273,0.427786469459534,-0.507108092308044,1.94640004634857,-0.0950843840837479,0.0,10.0,0.0,10.0,0.150100141763687,0.0,0.0,3.06358480453491,1.67999994754791,0.0,4.0,,0.0,20.23,1.15544263046274e-09,7.0,110.0,0.333873897790909,8.10000038146973,-0.356718212366104,0.254171311855316,0.0,2.93877553939819,0.0427938438951969,1.75,0.175292521715164,0.0,19.9023780822754,0.0,0.0,50.5295372009277,,194.423995018005,0.0,38.467098236084,2.46600008010864,0.0,,0.0,6.4765567779541,0.438623189926147,259.142059326172,0.0,4.53962087631226,3.0,33.9127311706543,,-197.279510498047,20.2299995422363,,16.1873035430908,-36.990535736084,2.00613451004028,26.3746089935303,0.952529728412628,,2.69851565361023,0.0,0.413528382778168,31.2385787963867,0.286295801401138,3.27736973762512,0.0,12.3705520629883,0.0,1.0,0.0,36.3255653381348,646.325500488281
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,2.118,350.343994140625,,0.16666667163372,6.0,409.316162109375,0.0,0.0,301.99365234375,14.0,40.0,0.0,0.0,126.101943969727,0.0,,0.0,0.0571355521678925,0.0,0.563629269599915,0.0,0.0,0.000768145197071135,0.0,-0.0163359250873327,0.102062076330185,0.5,0.0,-0.0120759401470423,0.513671875,0.0589255653321743,0.0,-0.000895114382728934,0.0,0.0,0.0,2.33778246183647e-06,0.0,1.67778337001801,69.0,-4.87256908416748,0.0320750139653683,,6.0,164.531036376953,0.0143443830311298,5.0,0.0,0.0,0.400000005960464,26.1125793457031,0.0,0.0,1.0,0.0,0.254671931266785,0.0,0.0,0.0,0.189957499504089,0.0,2.88579988479614,0.0,0.16965363919735,4.16992521286011,6.41966390609741,0.0,0.12663833796978,162.901062011719,81.0533142089844,10.4788808822632,9.0,6.0,0.0,9.0,0.0,,0.0,,1.0,0.111803397536278,0.00217155995778739,,0.0,7.11111111111111,0.666666686534882,0.0124225998297334,0.111111111111111,,3.2396694214876,0.0,11.4956359863281,2.0,55.4785003662109,,,-27.6039714813232,7.38454151153564,1.0,15.9959182739258,0.0,1.0,-5.16966867446899,0.0,0.0,1.0,0.0,4.65046167373657,,3.49059367179871,11.8500003814697,2.49943876266479,0.227709844708443,1.59265899658203,1.20382821559906,6.08364343643188,0.967012107372284,40.0,6.69023466110229,3.04182171821594,,0.549710214138031,4.30453062057495,1.91288709640503,0.312413334846497,0.0,3.6421070098877,0.0,0.0692608058452606,330.674713134766,2.59263896942139,,0.0234242789447308,5.0,0.0,,0.0,,1.80083346366882,35.264,1.25044357776642,9.0,5.26889085769653,0.0,,6.0,0.451184451580048,0.0,0.235702261328697,,0.507367610931396,124.029998779297,0.3630530834198,-0.25244665145874,-0.0465999990701675,-0.0472781807184219,0.0,9.0,0.0,9.0,0.248806267976761,3.0,0.0,3.35600113868713,1.78999996185303,0.0,4.0,,0.0,45.82,4.43695398644195e-07,9.0,88.0,0.492632389068604,7.11111116409302,-0.132697328925133,0.245114952325821,0.0,3.23966932296753,0.0316893942654133,2.0,0.0,0.0,16.5979652404785,0.0,0.0,53.8672637939453,,118.070997238159,0.0,26.802282333374,2.89400005340576,0.0,,0.0,3.46510076522827,0.520140469074249,167.773635864258,0.0,6.72203493118286,0.0,10.9089260101318,,-83.4777221679688,34.1399993896484,,10.2731170654297,-15.6336994171143,1.04044008255005,12.7710237503052,0.5,,1.05473780632019,0.0,0.170015797019005,10.660737991333,0.254047274589539,1.04044008255005,,11.6885690689087,0.0,2.0,0.0,6.49455308914185,326.585784912109
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,2.0202,232.870346069336,0.0,0.0,0.0,181.012573242188,0.0,0.0,128.393676757812,12.0,18.0,0.0,0.0,76.0479736328125,0.0,0.0,0.0,0.0981695801019669,0.0,0.693940103054047,0.0,0.0,-0.0503204874694347,0.0,-3.27980269503314e-05,0.0,0.0,2.0,0.0264205373823643,0.61179506778717,0.0,0.0,-0.0490519925951958,0.0,0.0,0.0,0.391965299844742,0.0,0.346219509840012,38.0,-30.5254821777344,0.0,0.0,0.0,140.754913330078,0.0,5.0,0.0,0.0,0.400000005960464,33.7167510986328,0.0,0.0,1.0,0.0,0.359306991100311,0.0,0.0,0.0,0.0,0.0,30.9741992950439,0.0,0.0,3.58496260643005,4.48937511444092,2.0,0.0,134.400207519531,63.2003135681152,7.55137157440186,6.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,2.0,0.0,3.91881608963013,0.0,0.0,6.0,0.666666686534882,0.0,0.4,0.0,5.0,0.0,26.5131645202637,5.33333333333333,49.3665351867676,0.0,0.0,-23.2141036987305,7.25531339645386,0.0,34.9701538085938,0.0,0.0,-7.83197593688965,0.0,0.0,2.0,0.0,4.83670091629028,0.0,5.28791189193726,11.9985990524292,2.7533974647522,0.322123318910599,1.39722466468811,1.51857674121857,3.96540641784668,0.701189160346985,18.0,4.8284273147583,0.0,0.0,0.377964466810226,2.91421365737915,0.750121116638184,0.214285716414452,0.0,1.70710682868958,0.0,0.0,299.325897216797,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,30.58,0.25,3.0,4.81549835205078,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.550990402698517,91.0199966430664,0.155772283673286,-0.259097546339035,1.97959995269775,-0.0874143466353416,0.0,5.0,0.0,5.0,0.110591277480125,6.0,0.0,3.67341160774231,1.67999994754791,0.0,4.0,0.0,4.0,0.0,0.0813966244459152,2.0,35.0,0.449009627103806,6.0,-0.212266653776169,0.211142137646675,0.0,5.0,0.0252279248088598,5.33333349227905,0.0,0.0,15.4007577896118,0.0,0.0,40.2294654846191,0.0,118.949996948242,0.0,18.9174919128418,1.94000005722046,0.0,0.0,0.0,2.26032114028931,0.49421289563179,164.925689697266,0.0,7.39924192428589,2.0,21.4255065917969,0.0,-77.5546035766602,0.0,0.0,8.90347480773926,-26.1653804779053,0.0,7.90347480773926,0.0,2.0,0.0,0.0,0.412568718194962,6.90347480773926,0.142974570393562,0.0,0.0,10.3849353790283,0.0,0.0,0.0,5.90347480773926,264.469085693359
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,3.0,1.9899,525.131469726562,0.0,0.0,6.0,606.927917480469,0.0,3.0,476.290802001953,21.0,48.0,0.0,2.0,314.585144042969,1.0,1.0,0.0,0.113381020724773,2.0,0.735555350780487,0.0,0.0,-0.0412385948002338,0.0,-0.0293505787849426,0.102062076330185,0.0,0.0,0.0172431971877813,0.597582757472992,0.0721687823534012,0.0,-0.0010138739598915,0.0,0.0,0.0,0.652877926826477,0.0,5.39928102493286,120.0,105.462890625,0.0320750139653683,0.0,6.0,374.270202636719,0.0160375069826841,7.0,0.0,1.0,0.428571432828903,38.5647773742676,0.0,0.0,0.851371884346008,0.0,0.357497870922089,0.333333343267441,0.0,0.0,0.183492839336395,0.0,47.4842987060547,1.0,0.170000374317169,4.45943164825439,15.6411552429199,1.0,0.166346549987793,245.347549438477,238.36604309082,18.3077163696289,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,2.0,0.183333337306976,0.215760245919228,0.0,0.0,9.09090909090909,0.75,0.0,0.181818181818182,0.0,4.79289940828402,0.0,11.9119262695312,3.78698224852071,53.8880805969238,0.0,1.0,-52.354663848877,8.34313201904297,0.0,15.9949178695679,0.0,1.0,-7.80367231369019,57.2563285827637,0.0,2.0,2.0,6.28117847442627,0.0,4.56401824951172,11.8500003814697,3.33150410652161,0.305497825145721,2.13684582710266,1.28494572639465,6.08364343643188,1.12059366703033,48.0,8.10444831848145,3.58146524429321,0.0,0.658139884471893,5.2876935005188,1.60746157169342,0.42172384262085,0.0,4.47523307800293,0.0,0.132371261715889,327.975891113281,2.87701010704041,0.0,0.0579060614109039,5.0,0.0,0.0,0.0,1.0,2.04485034942627,45.8025,1.65869188308716,10.0,8.71586513519287,0.0,0.0,6.0,0.739859580993652,0.0,0.421097666025162,0.0,0.363117784261703,331.029998779297,0.18442939221859,-0.352785050868988,0.46450001001358,-0.0525840260088444,1.0,11.0,0.0,11.0,0.151159688830376,5.0,0.0,6.45552539825439,2.00999999046326,0.0,6.0,0.0,2.0,44.62,0.0749068483710289,10.0,174.0,0.636882245540619,9.09090900421143,-0.347358137369156,0.618759393692017,0.0,4.79289960861206,0.047523844987154,3.78698229789734,0.148628085851669,0.0,23.7499294281006,0.0,0.86916434764862,94.5157852172852,0.0,140.10099697113,1.0,91.8262786865234,1.87300002574921,0.0,0.0,1.0,7.05272197723389,0.43487685918808,139.884658813477,0.0,11.5920696258545,0.0,12.4944448471069,0.0,-135.904159545898,44.6199989318848,0.0,12.024450302124,-20.2570610046387,0.721687853336334,14.7164840698242,0.61237245798111,0.0,0.760310351848602,0.0,0.252486079931259,11.3843927383423,0.225571036338806,0.953232765197754,0.0,31.1319408416748,0.0,3.0,0.0,7.83064794540405,498.760681152344
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,3.0,3.139,1156.28894042969,0.0,0.19245009124279,12.0,1424.09289550781,0.0,3.0,1304.24255371094,34.0,90.0,0.0,1.0,973.392944335938,0.0,0.0,0.0,0.295175641775131,0.0,0.827004849910736,0.0,0.0,-0.192517504096031,0.0,0.101118817925453,0.185395404696465,0.0,1.0,-0.101462237536907,0.609130918979645,0.203614637255669,0.5,0.0606726258993149,0.0,0.0,0.0,0.0698003470897675,0.0,1.46307039260864,380.0,135.721603393555,0.0598527938127518,0.0,12.0,836.376770019531,0.0484449155628681,12.0,0.0,1.0,0.5,49.5789527893066,0.0,0.0,0.886320114135742,0.0,0.202907934784889,2.19251728057861,0.0,0.0,0.562836349010468,0.0,84.3436965942383,1.0,0.646886765956879,5.24792766571045,53.9656448364258,1.0,0.592703223228455,343.737701416016,521.055297851562,25.5564041137695,19.0,12.0,2.0,20.0,0.0,0.0,0.0,0.0,5.0,0.293393820524216,2.58309173583984,0.0,0.0,15.39,1.0,0.0360843911767006,0.25,1.0,8.3232,0.0,1.62378311157227,5.12,114.773658752441,0.0,0.0,-173.979827880859,9.11202049255371,0.0,15.9959239959717,2.0,3.0,-13.2545309066772,62.7233123779297,0.0,5.0,1.0,10.4518070220947,0.0,4.8484673500061,11.8500003814697,6.0038890838623,0.402615159749985,3.99876475334167,1.23880040645599,15.8097629547119,2.60123014450073,90.0,13.5017890930176,12.5101585388184,0.0,1.63279724121094,9.2708568572998,2.76288533210754,0.984897911548615,0.0,7.69137239456177,0.0,0.393091142177582,489.030456542969,6.15531015396118,0.0,0.202849388122559,9.0,0.0,0.0,0.0,0.0,4.77952146530151,76.6129,3.41786193847656,24.0,21.8156585693359,0.0,0.0,12.0,1.73710739612579,0.0,1.12476408481598,1.0,0.37700891494751,883.030029296875,0.126646891236305,-0.57148951292038,1.60720002651215,-0.0435385294258595,0.0,20.0,0.0,20.0,0.295127302408218,6.0,0.0,18.9829730987549,2.89000010490417,0.0,11.0,0.0,3.0,52.32,0.00319955265149474,10.0,850.0,0.62299108505249,15.3900003433228,-0.307794183492661,0.944361984729767,0.0,8.32320022583008,0.046318493783474,5.11999988555908,0.113679900765419,0.0,40.865894317627,0.0,0.0,189.658569335938,0.0,238.180994033813,0.0,287.494232177734,3.10800004005432,0.0,0.0,0.0,14.1008424758911,0.528586685657501,208.016082763672,0.0,18.6121044158936,0.0,20.9089260101318,0.0,-315.321502685547,52.3199996948242,0.0,21.1624603271484,-24.0225467681885,1.9326856136322,27.1031150817871,0.811611413955688,0.0,2.90577626228333,0.0,0.101082734763622,26.4911079406738,0.194654867053032,3.3189857006073,1.0,79.4421768188477,0.0,3.0,0.0,22.2656688690186,1051.7412109375
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,2.0,2.1578,712.739501953125,0.0,0.272165536880493,6.0,929.595031738281,0.0,2.0,777.261596679688,16.0,48.0,0.0,2.0,340.129577636719,0.0,0.0,0.0,0.0922358259558678,0.0,0.514312207698822,0.0,0.0,-0.0105817737057805,0.0,-0.0277064293622971,0.0555555559694767,0.0,0.0,-0.0334263518452644,0.537618458271027,0.222222223877907,0.0,0.0158081334084272,0.0,0.0,0.0,0.0136338351294398,0.0,2.27707529067993,76.0,-32.8768005371094,0.020833333954215,0.0,6.0,341.982208251953,0.0713018178939819,5.0,0.200000002980232,0.0,0.400000005960464,51.0011367797852,0.0,0.0,0.850281655788422,0.0,0.33808359503746,3.53277564048767,0.0,0.0,0.859530866146088,0.0,47.4878005981445,0.0,1.07965326309204,4.32192802429199,9.11079597473145,0.0,1.00505304336548,174.772399902344,156.290985107422,17.0177745819092,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.495720654726028,0.0638067573308945,0.0,0.0,8.1,0.666666686534882,0.0944911167025566,0.0,0.0,2.93877551020408,0.0,12.9246845245361,1.75,79.409538269043,0.0,0.0,-71.0123291015625,9.51022052764893,0.0,34.9701538085938,0.0,4.0,-12.9959716796875,57.2555274963379,0.0,0.0,2.0,6.57718801498413,0.0,5.96430492401123,11.9985628128052,3.36594414710999,0.264486700296402,2.71262574195862,1.32904052734375,0.5,1.726802110672,48.0,7.72361469268799,5.11154460906982,0.0,1.10784435272217,4.60906076431274,2.02547121047974,0.439214527606964,0.0,4.39026069641113,0.0,0.243420630693436,325.166076660156,3.34344482421875,0.0,0.0272772368043661,2.0,0.0,0.0,0.0,0.0,2.35571956634521,45.2868,1.30466866493225,13.0,6.49359893798828,0.0,0.0,6.0,0.69780433177948,0.0,0.111111111938953,0.0,0.542985022068024,166.039993286133,0.311918139457703,-0.485566765069962,-0.252600014209747,-0.0888636112213135,0.0,10.0,0.0,10.0,0.139045834541321,0.0,0.0,4.4544939994812,1.67999994754791,0.0,4.0,0.0,0.0,52.04,0.00209958082996309,8.0,110.0,0.457014977931976,8.10000038146973,-0.30263414978981,0.408687651157379,0.0,2.93877553939819,0.0445000343024731,1.75,0.149718344211578,0.0,21.1207580566406,0.0,0.0,66.8367385864258,0.0,170.985996246338,0.0,59.7690467834473,0.986000001430511,0.0,0.0,0.0,6.50796413421631,0.413063883781433,207.649200439453,0.0,6.07924222946167,2.0,26.1454830169678,0.0,-185.691207885742,52.0400009155273,0.0,14.2358455657959,-33.9833641052246,2.00613451004028,22.4716911315918,0.952529728412628,2.0,2.69851565361023,0.0,0.378358215093613,26.3562355041504,0.138910114765167,3.27736973762512,2.0,15.7274055480957,0.0,2.0,0.0,23.8331432342529,641.422668457031
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,5.0,1.9203,829.302612304688,1.0,0.16666667163372,5.0,1041.14135742188,0.0,4.0,783.014221191406,23.0,64.0,0.0,2.0,673.388610839844,1.0,1.0,0.0,0.306486457586288,2.0,0.932992994785309,0.0,0.0,-0.209602192044258,0.117851130664349,0.154275611042976,0.151374712586403,0.650697648525238,1.0,-0.178969472646713,0.476131021976471,0.232307806611061,0.0,0.152727723121643,0.0,0.0,0.0,0.536984503269196,0.079056940972805,3.89751243591309,190.0,20.1454620361328,0.0748838111758232,0.0,0.0,567.3837890625,0.0663094148039818,9.0,0.0,3.0,0.444444447755814,47.0641937255859,0.0,0.0,0.795902073383331,0.0,0.243494555354118,1.19055080413818,0.0,0.0,0.62237012386322,1.0,31.4605007171631,2.0,0.679357886314392,4.80735492706299,21.5315780639648,2.0,0.499705821275711,215.961975097656,297.570983886719,17.3092403411865,14.0,0.0,1.0,14.0,1.0,0.0,0.0,0.0,4.0,0.382312327623367,0.357603996992111,0.0,0.0,12.0714285714286,0.800000011920929,0.0263523142784834,0.285714285714286,0.0,5.77777777777778,0.0,7.17715406417847,3.96,80.6330337524414,0.0,2.0,-111.103118896484,10.1447868347168,1.0,31.9720726013184,0.0,0.0,-12.2524509429932,84.0431289672852,0.0,4.0,3.0,8.11455249786377,0.0,3.9799542427063,11.9989995956421,4.55452919006348,0.291401535272598,3.1928083896637,1.29610908031464,0.16666667163372,2.06448912620544,64.0,10.5520420074463,2.22550916671753,0.0,1.3185099363327,6.63022899627686,2.26090788841248,0.591188848018646,0.0,5.8127236366272,0.0,0.329299509525299,327.735382080078,4.0417742729187,0.0,0.137019068002701,0.0,0.0,0.0,0.0,1.0,3.11289405822754,55.1635,1.78974807262421,15.0,10.0596103668213,0.0,0.0,0.0,1.25572001934052,0.0,0.70243114233017,2.0,0.475538462400436,347.079986572266,0.224751025438309,-0.655237793922424,0.59799998998642,-0.0722596123814583,1.0,14.0,0.0,14.0,0.228400766849518,6.0,0.0,7.26171827316284,1.24000000953674,0.0,8.0,0.0,2.0,131.57,0.0533802472054958,12.0,340.0,0.524461507797241,12.0714282989502,-0.335782408714294,0.722648143768311,0.0,5.77777767181396,0.0420353189110756,3.96000003814697,0.204097896814346,0.0,26.2671375274658,0.0,0.755928933620453,88.9284973144531,0.0,208.157998085022,1.19055080413818,122.533332824707,1.09899997711182,0.721124768257141,0.0,0.635903894901276,7.12757301330566,0.510657250881195,195.816513061523,0.0,16.0148620605469,0.0,23.89111328125,0.0,-269.812835693359,131.570007324219,0.0,19.9418907165527,-29.754955291748,1.76964461803436,29.7742938995361,0.992799282073975,0.0,2.23134541511536,0.0,0.309320777654648,24.4680519104004,0.160020217299461,2.29900169372559,0.0,40.4074401855469,0.0,6.0,0.0,22.2126979827881,745.854064941406
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.0,1.8204,392.944763183594,0.0,0.0,6.0,439.270172119141,0.0,1.0,318.197357177734,14.0,34.0,0.0,0.0,117.465454101562,0.0,0.0,0.0,0.128436282277107,0.0,0.795129299163818,0.0,0.0,-0.0649667978286743,0.0,0.0126920975744724,0.102062076330185,0.0,1.0,-0.046887319535017,0.553927481174469,0.0721687823534012,0.0,0.050220463424921,0.0,0.0,0.0,0.229727327823639,0.0,3.58530688285828,60.0,97.3856735229492,0.0248451996594667,0.0,6.0,198.017608642578,0.0175682101398706,5.0,0.0,0.0,0.400000005960464,35.5204429626465,0.0,0.0,0.926253259181976,0.0,0.489779651165009,0.0,0.0,0.0,0.254376620054245,0.0,36.4939994812012,2.0,0.237054884433746,4.0,6.28303050994873,1.0,0.149319648742676,232.603881835938,125.222671508789,14.8026857376099,8.0,6.0,0.0,8.0,1.0,0.0,0.0,0.0,1.0,0.117851130664349,0.0777852088212967,0.0,0.0,6.125,0.666666686534882,0.0,0.125,0.0,3.11111111111111,0.0,13.2856111526489,1.8,49.7362442016602,0.0,0.0,-26.7755851745605,8.31212997436523,0.0,34.9693794250488,1.0,1.0,-7.62044906616211,27.1256885528564,0.0,1.0,0.0,5.09761476516724,0.0,5.51820087432861,11.9985628128052,2.91575193405151,0.254272520542145,1.76216542720795,1.15697968006134,4.94145393371582,1.18570220470428,34.0,5.81999111175537,3.49413561820984,0.0,0.635264992713928,3.9318516254425,1.47228646278381,0.346842378377914,0.0,2.91228413581848,0.0,0.104142971336842,340.696411132812,2.30209517478943,1.0,0.0398409552872181,4.0,0.0,0.0,0.0,0.0,1.59538793563843,33.794,1.10517168045044,7.0,5.19482088088989,0.0,0.0,2.0,0.348461717367172,0.0,0.144337564706802,0.0,0.367618501186371,140.020004272461,0.283414274454117,-0.197908014059067,0.278899997472763,-0.0563254877924919,0.0,8.0,0.0,8.0,0.117882013320923,1.0,0.0,3.49280738830566,1.89999997615814,0.0,4.0,0.0,0.0,12.89,0.0442223772406578,6.0,64.0,0.632381498813629,6.125,-0.263703584671021,0.340443581342697,0.0,3.11111116409302,0.0402441471815109,1.79999995231628,0.0737467631697655,0.0,17.8407573699951,0.0,0.0,85.5568466186523,0.0,121.525997161865,0.0,46.0596618652344,0.377000004053116,0.0,0.0,0.0,5.4447546005249,0.472223252058029,135.218200683594,0.0,8.29924201965332,1.0,16.0727424621582,0.0,-72.7949371337891,,0.0,10.2841081619263,-20.7177581787109,0.492799282073975,11.2841081619263,0.20412415266037,1.0,0.594861328601837,0.0,0.130828961730003,11.2358455657959,0.155686259269714,0.492799282073975,0.0,12.6592044830322,0.0,1.0,0.0,7.39401006698608,378.303131103516
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,2.0,1.5062,1473.40588378906,0.0,0.488641947507858,12.0,1993.0341796875,0.117851130664349,3.0,2063.79077148438,42.0,98.0,0.0,1.0,1865.08801269531,3.0,0.0,0.0,0.346744775772095,1.0,0.764633178710938,0.0,0.0,-0.188120171427727,0.0,-0.10517455637455,0.20412415266037,0.0,2.0,0.245501697063446,0.4431531727314,0.102062076330185,0.0,-0.151039093732834,0.0,0.0,0.0,1.72521185874939,0.0,0.0,296.0,313.417602539062,0.0569202154874802,0.0,12.0,809.211608886719,0.0284601077437401,9.0,0.0,0.0,0.444444447755814,31.9904880523682,0.0,0.0,0.971733331680298,0.0,0.254213362932205,0.5,0.0,2.0,1.46302545070648,1.0,89.5445022583008,1.0,1.75660884380341,5.32192802429199,51.456901550293,3.0,1.83521401882172,440.64013671875,627.917846679688,22.1180305480957,20.0,12.0,0.0,21.0,1.0,0.0,0.0,0.0,6.0,0.84426599740982,1.20231223106384,0.0,0.0510310381650925,16.3718820861678,0.800000011920929,0.164501041173935,0.285714285714286,1.0,7.85204081632653,0.0301865022629499,0.0,4.49632653061224,72.2449493408203,0.0,0.0,-102.949966430664,11.7221927642822,0.0,15.9949197769165,1.0,2.0,-5.606201171875,16.0515747070312,1.0,6.0,0.0,12.4130411148071,0.0,5.64162874221802,11.9883184432983,6.88461875915527,0.150289639830589,5.26598930358887,1.16457617282867,14.7575902938843,3.40756368637085,98.0,14.4244394302368,8.09352588653564,0.0,2.13865041732788,9.62684535980225,4.45826530456543,1.34826695919037,0.0,8.46176147460938,4.03263092041016,0.753823935985565,551.811157226562,6.5725212097168,1.0,0.417979627847672,9.0,0.0,0.0,0.0,0.0,5.15690183639526,82.8967,3.91883778572083,29.0,13.2612829208374,0.0,0.0,9.0,2.37833142280579,0.0,1.67757701873779,0.0,0.224037528038025,1469.03002929688,0.336186587810516,-0.319256335496902,1.09650003910065,-0.0173852909356356,0.0,21.0,0.0,21.0,0.132808655500412,8.0,0.0,7.077805519104,3.0,0.0,8.0,0.0,2.0,26.56,0.130093887448311,6.0,805.0,0.775962471961975,16.3718814849854,-0.362327843904495,1.10575640201569,1.0,7.85204076766968,0.0389496088027954,4.4963264465332,0.0282666478306055,0.721124768257141,47.5914459228516,0.0,6.18994092941284,250.223098754883,0.0,248.199994087219,0.0,356.571105957031,0.94599997997284,0.16666667163372,0.0,1.44224953651428,12.560004234314,0.341730266809464,127.222557067871,1.02598559856415,29.2665538787842,0.0,21.4944458007812,0.0,-181.293762207031,,1.0,22.4951095581055,-9.87245845794678,3.11048603057861,29.9931087493896,1.3896895647049,0.0,4.81978893280029,0.0,0.379692733287811,31.6017646789551,0.0930694490671158,6.19167804718018,0.0,119.156791687012,0.117851130664349,2.0,0.0,30.6572933197021,1293.85888671875
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,5.0,1.7543,1760.39465332031,0.0,0.232307806611061,12.0,2330.14379882812,0.0,5.0,2270.53857421875,39.0,104.0,0.0,1.0,1917.17565917969,2.0,1.0,1.0,0.461895674467087,2.0,0.794741094112396,0.0,0.0,-0.270260214805603,0.0,0.112469278275967,0.136082768440247,0.5,2.0,-0.148052766919136,0.605914235115051,0.348461717367172,0.0,0.0131403030827641,0.0,0.0,0.0,1.38446450233459,0.0,1.18048477172852,372.0,122.160652160645,0.0535190440714359,0.0,6.0,1197.84350585938,0.141539007425308,11.0,0.0,2.0,0.454545468091965,65.8301391601562,0.0,0.0,0.79071968793869,0.0,0.171673163771629,6.06963872909546,0.0,0.0,1.56612730026245,0.0,87.6377029418945,2.0,2.05324554443359,5.39231729507446,62.2710075378418,4.0,2.3294997215271,371.822143554688,716.647583007812,26.6947174072266,21.0,6.0,0.0,22.0,1.0,0.0,0.0,0.0,4.0,0.885725677013397,6.3529200553894,0.0,0.0,17.3553719008264,0.833333313465118,0.104443646967411,0.181818181818182,0.0,8.02222222222222,0.0,2.81120753288269,5.28979591836735,155.160537719727,0.0,2.0,-299.055419921875,11.4962892532349,0.0,34.9688529968262,2.0,3.0,-24.3220252990723,130.064315795898,0.0,4.0,3.0,13.4622783660889,1.0,4.30402994155884,11.8900003433228,8.07812786102295,0.242105886340141,6.46521902084351,1.53234457969666,2.64142823219299,4.48858690261841,104.0,15.4054126739502,10.0409135818481,0.0,3.10524916648865,9.95239734649658,4.06395721435547,2.03520154953003,0.0,9.27861309051514,0.0,1.23654365539551,491.419342041016,6.80193853378296,0.0,0.73370498418808,3.0,0.0,0.0,0.0,1.0,5.34840679168701,81.1542,4.09283113479614,29.0,15.8449373245239,0.0,0.0,4.0,2.72409915924072,1.0,1.88826680183411,1.0,0.401718527078629,1180.06994628906,0.256482988595963,-0.774269700050354,2.52049994468689,-0.0629709586501122,0.0,22.0,0.0,22.0,0.269032299518585,5.0,0.0,10.3965167999268,2.23000001907349,0.0,10.0,0.0,2.0,106.47,0.087375819683075,9.0,996.0,0.598281443119049,17.3553714752197,-0.330977261066437,1.15312385559082,0.0,8.0222225189209,0.0429532080888748,5.28979587554932,0.209280341863632,0.333333343267441,46.6262741088867,0.0,2.35995244979858,231.081390380859,0.0,309.692995071411,1.19055080413818,445.384765625,1.17999994754791,0.0,0.0,3.82938742637634,16.5903301239014,0.48500195145607,249.661499023438,0.0,25.9757251739502,1.0,37.469409942627,0.0,-481.195953369141,99.0199966430664,0.0,28.9526023864746,-39.1354217529297,2.97171974182129,43.2802772521973,1.69999074935913,1.0,4.24176168441772,0.0,0.441428363323212,43.0176963806152,0.139542371034622,5.58577871322632,0.0,136.610946655273,0.0,4.0,2.0,42.5695838928223,1548.83410644531
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,3.0,4.2774,1184.10205078125,0.0,0.300789654254913,0.0,1424.826171875,0.0,2.0,1404.98803710938,32.0,64.0,0.0,0.0,1221.47668457031,4.0,0.0,0.0,0.270436882972717,0.0,0.835291862487793,0.0,0.0,-0.176664143800735,0.0,0.102736130356789,0.0,0.0,1.0,-0.0442922785878181,0.493287116289139,0.0,0.0,-0.0499658472836018,0.0,0.0,0.0,1.40815460681915,0.0,0.912474274635315,178.0,193.271926879883,0.0,0.0,0.0,567.104187011719,0.0,8.0,0.0,2.0,0.5,39.5233726501465,0.0,0.0,0.954509139060974,0.0,0.259790331125259,2.06597971916199,0.0,0.0,1.73027491569519,0.0,70.0038986206055,1.0,2.7196581363678,4.90689039230347,32.3115501403809,5.0,2.08707451820374,372.120269775391,383.018127441406,15.5886507034302,15.0,0.0,1.0,14.0,0.0,0.0,0.0,0.0,6.0,0.934191823005676,2.96252942085266,0.0,0.0,15.0,1.0,0.186338990926743,0.428571428571429,0.0,7.30246913580247,0.0,5.53410339355469,5.58448753462604,98.5398330688477,0.0,0.0,-101.425651550293,10.958890914917,0.0,34.970157623291,0.0,0.0,-13.1872806549072,25.0640506744385,0.0,6.0,0.0,11.7871513366699,1.0,6.16656970977783,11.9985313415527,6.59575653076172,0.227287709712982,5.33560943603516,1.49862682819366,0.5,3.46485090255737,64.0,12.0080718994141,2.78708958625793,0.0,2.50234699249268,6.89595317840576,2.634432554245,1.01769816875458,0.0,6.13343811035156,0.0,0.536179959774017,525.904602050781,4.00839757919312,0.0,0.455838233232498,0.0,0.0,0.0,0.0,0.0,3.02791547775269,69.754,1.06264662742615,19.0,11.1177253723145,0.0,0.0,1.0,0.597793281078339,2.0,0.457924485206604,1.0,0.324607133865356,751.049987792969,0.236957862973213,-0.334113538265228,1.72119998931885,-0.0434411689639091,0.0,14.0,0.0,14.0,0.262023746967316,15.0,0.0,7.07513809204102,2.00999999046326,0.0,7.0,0.0,3.0,45.61,0.126658529043198,3.0,400.0,0.675392866134644,15.0,-0.267473816871643,0.695172309875488,0.0,7.30246925354004,0.0282931737601757,5.5844874382019,0.045490887016058,1.88988161087036,38.0974807739258,0.0,1.35224676132202,205.026596069336,0.0,253.088995933533,0.0,211.030975341797,3.44000005722046,0.0,0.0,5.90230369567871,8.58885765075684,0.501626789569855,178.848342895508,0.0,24.6425189971924,2.0,37.6877174377441,0.0,-184.086074829102,45.6100006103516,1.0,22.0736923217773,-23.934720993042,2.33555483818054,31.4130687713623,1.30215513706207,2.0,3.84056162834167,0.0,0.503712952136993,41.7168121337891,0.25451523065567,3.06901097297668,0.0,69.6758346557617,0.0,3.0,2.0,36.3380279541016,1114.06591796875
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,2.0,-0.7827,221.123748779297,0.0,0.0,5.0,248.555191040039,0.0,4.0,56.8419914245605,12.0,26.0,0.0,3.0,0.0,0.0,0.0,0.0,0.143685355782509,3.0,0.610322535037994,0.0,0.0,-0.117957346141338,0.144337564706802,0.0580769814550877,0.144337564706802,0.0,1.0,-0.0119623141363263,0.465755730867386,0.0,0.0,0.0,0.0,0.0,0.0,0.238547280430794,0.0441941730678082,8.46734428405762,29.0,113.849029541016,0.0220970865339041,0.0,0.0,306.466583251953,0.0,3.0,0.0,1.0,0.333333343267441,54.9796142578125,1.31037068367004,0.0,0.730202555656433,0.0,0.288775503635406,0.0,0.0,0.0,0.0754441767930984,0.0,18.7336006164551,0.0,0.0662912577390671,3.58496260643005,3.59322094917297,0.0,0.0,216.196228027344,207.999649047852,28.8697776794434,6.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,0.0625,0.782163381576538,0.0,0.0,4.16666666666667,0.5,0.0,0.0,0.0,1.63265306122449,0.0,16.4829616546631,0.979591836734694,32.6020278930664,0.0,3.0,-31.3659954071045,6.59975957870483,0.0,14.1031160354614,0.0,0.0,-8.31711673736572,85.9421920776367,0.0,0.0,4.0,3.20710682868958,0.0,4.82612133026123,11.9989995956421,1.70710682868958,0.213274791836739,1.03033006191254,1.28642296791077,0.0,0.566941738128662,26.0,4.40577745437622,0.5,1.0,0.309359222650528,2.8938467502594,1.19247436523438,0.0441941730678082,0.0,2.38962864875793,0.0,0.0,232.601226806641,1.64384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,18.7931,0.288675129413605,2.0,3.74318742752075,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.321297466754913,114.040000915527,0.318571895360947,-0.309116214513779,-0.884400010108948,-0.0819663405418396,0.0,6.0,0.0,6.0,0.159928798675537,0.0,0.0,2.3121657371521,1.24000000953674,0.0,2.0,0.0,0.0,68.32,0.0637283846735954,5.0,26.0,0.678702533245087,4.16666650772095,-0.319627285003662,0.652971088886261,0.0,1.63265311717987,0.09063059091568,0.979591846466064,0.269797414541245,0.0,11.9207582473755,0.0,0.0,68.8678894042969,0.0,80.0499992370605,1.88988161087036,66.2569198608398,0.347000002861023,0.0,0.0,0.0,9.1962776184082,0.485329538583755,102.347198486328,0.0,7.21924209594727,0.0,7.43995237350464,0.0,-98.466941833496,59.939998626709,0.0,7.19091415405273,-26.1098384857178,0.40824830532074,8.77232265472412,0.288675129413605,0.0,0.433012694120407,0.0,0.335337728261948,2.52617335319519,0.196890890598297,0.0,0.0,7.99413061141968,0.0,2.0,0.0,0.0,212.850067138672
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,2.0,-0.0667,106.721130371094,0.0,0.0,0.0,77.1804733276367,0.0,2.0,15.5250473022461,9.0,22.0,0.0,0.0,0.0,0.0,0.0,0.0,0.279180258512497,0.0,0.536478757858276,0.20412415266037,0.0,-0.147235631942749,0.20412415266037,0.0507485680282116,0.0,0.0,2.0,-0.0431030578911304,0.410872399806976,0.0,0.5,0.0,0.0,0.0,0.102062076330185,0.35489821434021,0.0416666679084301,21.6102066040039,23.0,143.659881591797,0.0,0.0,0.0,188.647827148438,0.0,3.0,0.0,1.0,0.333333343267441,48.4563255310059,0.0,0.0,0.574645817279816,0.0,0.542436063289642,0.0,0.0,0.0,0.0833333358168602,0.0,15.5530996322632,1.0,0.0,3.32192802429199,1.94394731521606,1.0,0.0,234.251159667969,136.038177490234,22.6898136138916,5.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0589255653321743,0.00199808995239437,0.0,0.0,3.2,0.5,0.0,0.0,1.0,1.0,0.0,18.6456928253174,0.444444444444444,29.4278869628906,0.0,0.0,-17.0898456573486,5.23300647735596,0.0,15.9977836608887,0.0,0.0,-8.37005710601807,138.173080444336,0.0,0.0,0.0,2.73071002960205,0.0,3.26224732398987,11.9970207214355,1.55047678947449,0.152137994766235,0.970470190048218,1.37436151504517,1.0,0.569235920906067,22.0,3.69867062568665,1.41421353816986,0.0,0.0833333358168602,2.3938467502594,0.838484525680542,0.0,0.0,2.03607535362244,0.0,0.0,186.669342041016,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,15.576,0.0,1.0,2.57296586036682,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.278877586126328,61.0200004577637,0.325882494449615,-0.1619543582201,-0.0447000004351139,-0.0793200433254242,0.0,5.0,0.0,5.0,0.263769000768661,0.0,0.0,1.37958300113678,1.57000005245209,0.0,2.0,0.0,0.0,26.3,0.137933522462845,3.0,16.0,0.721122443675995,3.20000004768372,-0.339681208133698,0.41878205537796,0.0,1.0,0.0698486790060997,0.444444447755814,0.425354152917862,0.0,9.55117225646973,0.0,0.0,76.0947113037109,0.0,68.0309982299805,0.0,44.1909713745117,-0.138999998569489,0.0,0.0,0.0,7.37061405181885,0.519117474555969,90.5912704467773,0.0,7.24682807922363,0.0,6.54893827438354,0.0,-52.6096496582031,26.2999992370605,0.0,5.99627590179443,-25.7665138244629,0.40824830532074,5.43865299224854,0.288675129413605,0.0,0.0,0.0,0.44437164068222,1.33209192752838,0.454169511795044,0.0,0.0,4.92744493484497,0.0,2.0,0.0,0.0,102.42520904541
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,3.0,2.2551,1334.72595214844,0.0,0.873700141906738,6.0,1690.16064453125,0.20412415266037,2.0,1475.34790039062,32.0,98.0,0.20412415266037,0.0,1248.18127441406,2.0,0.0,1.0,0.428459763526917,1.0,0.860375463962555,0.526099443435669,0.0,-0.172083809971809,0.235702261328697,-0.156778424978256,0.534517824649811,0.5,1.0,0.15294186770916,0.599315762519836,0.611966192722321,0.666666686534882,0.00575218442827463,0.20412415266037,0.0,0.564972102642059,1.05864787101746,0.231455028057098,0.112147636711597,292.0,25.8957386016846,0.363080412149429,0.0,6.0,908.311828613281,0.332137167453766,10.0,0.0,1.0,0.5,63.9223670959473,0.0,0.0,0.839204907417297,0.0,0.224032878875732,1.77103018760681,0.0,2.77290391921997,2.33361291885376,0.0,73.4293975830078,1.0,2.13516902923584,5.16992521286011,32.9452285766602,2.0,2.20566248893738,321.931854248047,473.187164306641,19.8750381469727,18.0,6.0,0.0,19.0,0.0,0.0,0.0,0.0,4.0,2.25885272026062,3.99240350723267,0.0,0.364507406949997,14.409972299169,1.0,0.248154699802399,0.210526315789474,1.0,4.83555555555556,0.0186339002102613,3.55377244949341,2.96296296296296,182.940841674805,0.0,0.0,-268.893096923828,10.2970247268677,0.0,34.9698524475098,1.0,2.0,-27.2198390960693,99.3662033081055,2.0,4.0,1.0,11.6253547668457,0.0,4.24156522750854,11.9885129928589,6.3803915977478,0.346959799528122,6.54668951034546,1.4001270532608,4.25141477584839,3.6277871131897,98.0,13.5520420074463,8.66465663909912,0.0,1.9515814781189,8.22198104858398,1.76399052143097,1.29303812980652,0.0,8.92741012573242,3.04661583900452,0.654129087924957,518.601806640625,6.22370290756226,0.0,0.438279777765274,4.0,0.0,0.0,0.0,1.0,3.81488442420959,68.6375,3.0507926940918,24.0,13.8328275680542,0.0,0.0,5.0,1.79766476154327,2.0,1.38413953781128,1.0,0.479047656059265,783.049987792969,0.127522051334381,-0.704121708869934,1.99810004234314,-0.0712776929140091,0.0,19.0,0.0,19.0,0.361884593963623,7.0,0.0,11.0101890563965,2.33999991416931,0.0,9.0,0.0,3.0,49.36,0.0765315592288971,7.0,660.0,0.520952343940735,14.4099721908569,-0.333471715450287,0.765714704990387,2.0,4.83555555343628,0.0321619212627411,3.32179927825928,0.16079506278038,0.5,38.9811019897461,0.0,1.99053585529327,198.943588256836,0.0,275.045992851257,0.0,292.414520263672,2.25799989700317,0.0,0.0,2.00788974761963,12.2821369171143,0.494719505310059,296.0361328125,1.41421353816986,19.0188980102539,2.0,35.7489128112793,0.0,-435.124664306641,46.5299987792969,0.0,24.2318420410156,-44.0473289489746,4.65575790405273,45.6188163757324,2.87827062606812,2.0,4.4578537940979,0.142857149243355,0.306091755628586,31.4449653625488,0.198114201426506,5.38220500946045,0.0,67.3389739990234,0.40824830532074,2.0,1.0,28.8032245635986,1129.82739257812
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,4.0,-0.1391,652.186828613281,0.0,0.16666667163372,6.0,816.09326171875,0.0,2.0,706.653442382812,21.0,60.0,0.0,2.0,450.573394775391,0.0,0.0,1.0,0.318831235170364,3.0,0.731381952762604,0.0,0.0,-0.13157656788826,0.0,-0.0491743870079517,0.0680413842201233,1.16340255737305,0.0,0.0268169119954109,0.604943990707397,0.184195280075073,0.0,0.0216596145182848,0.0,0.0,0.0,0.832453846931458,0.0,1.73524856567383,157.0,45.7712707519531,0.0240562614053488,0.0,6.0,578.021057128906,0.0354054644703865,8.0,0.0,1.0,0.5,72.7322845458984,0.0,0.0,0.432505458593369,2.0,0.241906017065048,2.10257887840271,0.0,0.0,0.391465961933136,0.0,50.4095001220703,1.0,0.371276557445526,4.70043992996216,17.7429809570312,0.0,0.387579053640366,218.308654785156,322.856018066406,28.5001316070557,13.0,6.0,2.0,13.0,0.0,0.0,0.0,0.0,2.0,0.27802911400795,0.0411684103310108,0.0,0.0,11.0769230769231,1.0,0.0166666675359011,0.153846153846154,0.0,5.0242214532872,0.0,7.00632524490356,3.7037037037037,67.4355545043945,0.0,0.0,-99.7302398681641,8.88825702667236,0.0,15.9979238510132,1.0,3.0,-17.2879619598389,221.802993774414,0.0,2.0,3.0,6.63664054870605,0.0,3.89729380607605,11.8500003814697,3.52366209030151,0.266268700361252,2.41972279548645,1.48909020423889,4.55655384063721,1.4178307056427,60.0,9.8449354171753,9.3907413482666,0.0,0.811644434928894,6.09222412109375,1.87428510189056,0.520403027534485,0.0,5.60484266281128,0.0,0.213545233011246,169.043045043945,3.85904479026794,0.0,0.0839137211441994,3.0,0.0,0.0,0.0,3.0,2.49027848243713,44.4991,2.07856464385986,15.0,8.68541812896729,0.0,0.0,7.0,1.142218708992,0.0,0.638022303581238,1.0,0.441445916891098,285.040008544922,0.215796753764153,-0.652853071689606,0.202900007367134,-0.113170281052589,0.0,13.0,0.0,13.0,0.283392518758774,5.0,0.0,5.97867965698242,2.00999999046326,0.0,7.0,0.0,3.0,80.59,0.095844991505146,13.0,270.0,0.558554112911224,11.0769233703613,-0.358746975660324,0.826044023036957,0.0,5.02422142028809,0.0729190781712532,3.70370364189148,0.567494511604309,0.0,24.3823432922363,0.0,0.0,85.3250732421875,0.0,172.094995498657,0.0,126.186996459961,0.888000011444092,0.0,0.0,0.0,11.1391630172729,0.568796634674072,172.537384033203,0.0,9.70365619659424,0.0,16.0978755950928,,-255.165023803711,77.7600021362305,0.0,14.3283681869507,-44.2321548461914,1.8026887178421,19.7670211791992,1.08377695083618,0.0,1.80753147602081,0.0,0.315349638462067,17.7670211791992,0.191587507724762,2.51422595977783,0.0,35.7566680908203,0.0,3.0,0.0,11.6604595184326,593.827270507812
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,2.0,1.5382,629.067138671875,0.0,0.0833333358168602,6.0,830.081115722656,0.0,1.0,700.335083007812,19.0,56.0,0.0,0.0,352.019012451172,0.0,0.0,0.0,0.244870468974113,0.0,0.860635697841644,0.0,0.0,-0.141916289925575,0.0,0.0529459789395332,0.151374712586403,0.0,2.0,-0.0294161457568407,0.570054054260254,0.282117545604706,0.5,-0.00431009288877249,0.0,0.0,0.0,0.225014179944992,0.0,11.7894926071167,108.0,108.557960510254,0.0532932952046394,0.0,6.0,283.407409667969,0.0708615332841873,6.0,0.0,1.0,0.5,41.081241607666,0.0,0.0,0.709295392036438,0.0,0.354353904724121,1.65096366405487,0.0,0.0,0.441986858844757,0.0,44.7696990966797,1.0,0.569400668144226,4.45943164825439,10.5865087509155,0.0,0.627074122428894,235.113128662109,184.237335205078,19.3395214080811,11.0,6.0,0.0,12.0,1.0,0.0,0.0,0.0,0.0,0.219913199543953,0.588442385196686,0.0,0.0,7.63888888888889,1.0,0.0240562614053488,0.0,1.0,3.1640625,0.0,7.23567485809326,1.6,45.7709922790527,0.0,0.0,-35.8666725158691,8.57438373565674,0.0,15.9977855682373,1.0,2.0,-7.86329174041748,105.138633728027,0.0,0.0,0.0,6.04011106491089,0.0,4.12385606765747,11.9967565536499,3.64682960510254,0.252461969852448,2.58179330825806,1.22188186645508,6.63197565078735,1.79486393928528,56.0,7.68179845809937,8.44211196899414,0.0,1.22033607959747,5.36017322540283,2.0094199180603,0.839010834693909,0.0,4.72284078598022,0.0,0.366250514984131,256.529663085938,3.80187177658081,0.0,0.177149802446365,4.0,0.0,0.0,0.0,0.0,3.1080687046051,40.398,2.60960268974304,14.0,6.76997232437134,0.0,0.0,5.0,1.43704426288605,2.0,0.811929047107697,1.0,0.34992054104805,290.019989013672,0.296813607215881,-0.27420175075531,0.767099976539612,-0.0601150915026665,0.0,12.0,0.0,12.0,0.266850382089615,0.0,0.0,4.53553819656372,2.23000001907349,0.0,5.0,0.0,0.0,26.3,0.0332370921969414,9.0,144.0,0.650079429149628,7.63888883590698,-0.303208827972412,0.509409725666046,0.0,3.1640625,0.0534730888903141,1.60000002384186,0.29070457816124,0.0,22.7783432006836,0.0,0.0,85.0329666137695,0.0,140.096996307373,0.0,66.6328048706055,0.76800000667572,0.0,0.0,0.0,6.99449157714844,0.522722363471985,126.555168151855,0.0,11.6196556091309,0.0,12.5489377975464,0.0,-99.1700744628906,26.2999992370605,0.0,12.9962759017944,-21.7417221069336,1.29197371006012,18.1028366088867,0.622008442878723,0.0,1.95425176620483,0.0,0.129105433821678,15.6604595184326,0.340491086244583,2.71106457710266,0.0,19.4072151184082,0.0,2.0,0.0,8.99627590179443,552.516235351562
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,4.0,4.5446,571.311096191406,0.0,0.0,0.0,599.830810546875,0.0,4.0,601.969177246094,44.0,68.0,0.0,0.0,609.612976074219,3.0,0.0,0.0,0.550389409065247,0.0,0.819379687309265,0.0,0.0,-0.579319775104523,0.0,0.583196222782135,0.0,0.0,9.0,-0.310027956962585,0.519364058971405,0.0,1.5,-0.000262431451119483,0.0,0.0,0.0,1.25250947475433,0.0,0.725660681724548,236.0,391.922149658203,0.0,0.0,0.0,905.328247070312,0.0,10.0,0.0,0.0,0.5,33.2002029418945,0.0,0.0,0.898936986923218,0.0,0.186916083097458,0.0,0.0,0.0,0.290619105100632,0.0,60.3110008239746,0.0,0.3820461332798,5.08746290206909,74.6004867553711,6.0,0.367020457983017,494.536712646484,749.756530761719,16.3283958435059,17.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,12.0,0.182665541768074,2.68304395675659,1.0,0.0186432246118784,17.0,1.0,0.0,0.75,3.0,11.1111111111111,0.0,0.888967394828796,9.679012345679,61.2764015197754,0.0,0.0,-92.8998413085938,6.56926965713501,0.0,30.973762512207,0.0,0.0,-10.0750217437744,60.3498954772949,0.0,12.0,0.0,11.6681098937988,0.0,3.51460242271423,11.8900003433228,7.08333921432495,0.269204825162888,4.42542695999146,1.39550340175629,8.99300861358643,2.61653876304626,68.0,12.9852809906006,0.0,0.0,1.3947879076004,8.18198013305664,4.29457139968872,0.883842825889587,0.0,6.1819806098938,0.0,0.607617795467377,536.801330566406,4.15165042877197,0.0,0.286433756351471,0.0,0.0,0.0,6.0,0.0,2.78033018112183,70.1865,1.81066012382507,18.0,18.0259857177734,0.0,0.0,0.0,1.46783006191254,6.0,0.640165030956268,1.0,0.171840131282806,1577.05004882812,0.238243371248245,-0.26052314043045,-1.63800001144409,-0.0282538272440434,0.0,16.0,0.0,16.0,0.453915268182755,17.0,1.0,12.4789047241211,2.23000001907349,1.5,9.0,0.0,4.0,54.57,0.0694835484027863,5.0,616.0,0.828159868717194,17.0,-0.284379482269287,1.25555551052094,0.0,11.1111106872559,0.0273438170552254,9.67901229858398,0.101062998175621,0.300000011920929,45.9614105224609,0.0,5.55088710784912,295.313201904297,0.0,239.10199546814,0.0,447.718048095703,3.35999989509583,0.0,0.0,0.0,9.75052165985107,0.479999959468842,102.614547729492,0.0,43.7025871276855,0.0,25.7482891082764,0.0,-155.571716308594,54.5699996948242,0.0,26.7372817993164,-16.8718090057373,1.43566012382507,28.3796081542969,0.926776707172394,0.0,2.03033018112183,0.0,0.396139442920685,26.721622467041,0.299379050731659,1.88832521438599,0.0,159.750396728516,0.176776692271233,4.0,0.0,26.721622467041,580.131408691406
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.0,3.0022,1239.86193847656,0.0,0.0,12.0,1581.14050292969,0.0,2.0,1375.40869140625,27.0,74.0,0.0,2.0,951.536987304688,0.0,0.0,0.0,0.0403576269745827,0.0,0.919285476207733,0.0,0.0,-0.0137823885306716,0.0,-0.00323288724757731,0.16666667163372,0.0,0.0,-0.00263429433107376,0.595789313316345,0.284517794847488,0.0,-0.016160037368536,0.0,0.0,0.0,0.769272267818451,0.0,3.48827004432678,240.0,116.405433654785,0.0555555559694767,0.0,12.0,538.298889160156,0.100116394460201,10.0,0.100000001490116,0.0,0.5,55.3677215576172,0.0,0.0,0.851990044116974,0.0,0.286995559930801,1.53261888027191,0.0,0.0,0.897750914096832,0.0,75.4600982666016,0.0,1.01845073699951,4.90689039230347,31.2809371948242,0.0,1.23275125026703,313.605743408203,330.484771728516,25.5616207122803,15.0,12.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.600698351860046,0.0121881598606706,0.0,0.0,11.484375,1.0,0.0,0.125,0.0,5.36507936507936,0.0,10.777214050293,3.5,100.73112487793,0.0,0.0,-106.152717590332,10.9992933273315,0.0,31.9720726013184,0.0,4.0,-15.225136756897,75.6043930053711,0.0,2.0,2.0,8.99824714660645,1.0,5.69485330581665,11.8500003814697,5.44482946395874,0.367036581039429,4.38706636428833,1.42128670215607,8.69190216064453,3.01163721084595,74.0,10.6733617782593,12.3619976043701,0.0,2.02431726455688,7.23718357086182,1.7698712348938,1.59137761592865,0.0,6.48749780654907,0.0,0.807720065116882,435.201690673828,4.93752384185791,0.0,0.476289659738541,8.0,0.0,0.0,0.0,0.0,3.60103964805603,65.8318,3.21497464179993,18.0,14.3224172592163,0.0,0.0,12.0,1.65425360202789,0.0,1.06531405448914,0.0,0.386057108640671,574.030029296875,0.123573496937752,-0.406835645437241,0.110399998724461,-0.0583511069417,0.0,16.0,0.0,16.0,0.105317510664463,0.0,0.0,11.7832746505737,2.45000004768372,0.0,9.0,0.0,0.0,77.34,0.0537110604345798,7.0,404.0,0.613942861557007,11.484375,-0.30344232916832,0.646986782550812,0.0,5.36507940292358,0.0500417314469814,3.5,0.148009970784187,0.0,34.2215156555176,0.0,0.0,160.19172668457,0.0,204.212997436523,0.0,168.813629150391,0.731000006198883,0.0,0.0,0.0,13.0570306777954,0.499420046806335,197.200317382812,0.0,14.078483581543,0.0,21.847728729248,0.0,-207.814117431641,77.3399963378906,0.0,19.6719417572021,-29.8060989379883,1.62954914569855,28.3438816070557,0.98559856414795,0.0,1.96420383453369,0.0,0.326077342033386,25.3438816070557,0.117761731147766,2.76322031021118,2.0,61.6464347839355,0.0,3.0,0.0,15.6719408035278,1104.96435546875
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,9.0,2.172,1267.97473144531,0.0,0.117851130664349,5.0,1659.59936523438,0.0,6.0,1393.51989746094,29.0,76.0,0.0,0.0,1041.43579101562,3.0,0.0,0.0,0.716129004955292,0.0,0.76536762714386,0.0,0.0,-0.558658480644226,0.096225045621395,0.404795527458191,0.232307806611061,0.0,1.0,-0.377963572740555,0.600787818431854,0.300349175930023,0.57235711812973,0.273106426000595,0.0,0.0,0.0,1.66283977031708,0.079056940972805,1.04364454746246,220.0,240.648956298828,0.120451420545578,0.0,0.0,936.855041503906,0.159559890627861,9.0,0.0,1.0,0.444444447755814,44.4902191162109,0.0,0.0,0.85498309135437,0.0,0.206955119967461,0.5,0.0,0.0,4.84628915786743,0.0,70.3099975585938,0.0,4.73431158065796,5.0,45.7543258666992,0.0,2.88943338394165,393.418090820312,674.815673828125,20.5620002746582,16.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,6.0,2.52608823776245,5.2399787902832,1.0,0.335410207509995,14.0625,0.800000011920929,0.0395284704864025,0.375,3.0,6.07438016528926,0.0,3.34770512580872,3.76923076923077,83.4405517578125,0.0,1.0,-143.122528076172,11.3674831390381,0.0,31.9742698669434,0.0,0.0,-13.0692882537842,79.2063751220703,0.0,6.0,1.0,12.3805389404297,2.0,5.21768760681152,11.9985847473145,9.28397274017334,0.270098239183426,10.0856027603149,1.53925764560699,0.0,8.24663734436035,76.0,12.1817979812622,0.81649661064148,0.0,4.28214693069458,7.54215383529663,2.61532258987427,2.86309313774109,0.0,6.53948402404785,0.0,2.40738558769226,466.980865478516,5.5490779876709,0.0,1.74768614768982,0.0,0.0,0.0,0.0,0.0,3.34803152084351,69.046,2.1934506893158,21.0,13.9564914703369,0.0,0.0,0.0,1.46130645275116,0.0,0.777895987033844,1.0,0.279701054096222,601.099975585938,0.187391117215157,-0.479760974645615,2.28909993171692,-0.0438095554709435,0.0,16.0,0.0,16.0,0.309434205293655,8.0,0.0,9.67832946777344,1.01999998092651,0.650697648525238,8.0,1.0,0.0,158.02,0.119144544005394,4.0,471.0,0.720298945903778,14.0625,-0.355085611343384,1.23550248146057,0.0,6.07438039779663,0.0376464314758778,3.76923084259033,0.145016893744469,0.436790227890015,36.96630859375,0.0,0.696238338947296,214.879943847656,0.0,291.251001358032,0.0,368.575714111328,1.46399998664856,1.0,0.0,1.22054314613342,11.2307024002075,0.437378704547882,152.769134521484,0.0,30.8576908111572,0.0,43.8515243530273,0.0,-262.039337158203,,1.0,40.168758392334,-23.9282188415527,3.23994326591492,56.9230194091797,1.53326976299286,0.0,3.72170567512512,0.0,0.501091122627258,42.0769119262695,0.162674844264984,2.95650362968445,0.0,101.800537109375,0.176776692271233,7.0,1.0,33.4333229064941,1121.36865234375
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0,3.3698,1185.08459472656,1.0,0.348110347986221,11.0,1754.79528808594,0.0,0.0,1629.07995605469,26.0,84.0,0.0,0.0,1168.42150878906,0.0,0.0,0.0,0.0636431500315666,0.0,0.723794162273407,0.0,0.0,-0.00506223505362868,0.096225045621395,-0.0196422412991524,0.315235257148743,0.5,3.0,-0.00350326765328646,0.493290424346924,0.563661098480225,0.0,-0.00234738457947969,0.0,0.0,0.0,0.373649597167969,0.0625,1.18878972530365,164.0,122.511070251465,0.148308381438255,0.0,6.0,304.828674316406,0.219811335206032,6.0,0.0,0.0,0.5,28.1192989349365,0.0,0.0,1.0,0.0,0.1916214376688,6.08364343643188,0.0,0.0,1.08164691925049,0.0,12.6166000366211,0.0,1.71307837963104,4.90689039230347,19.2874755859375,0.0,2.01303863525391,291.757995605469,192.918106079102,13.0220289230347,15.0,6.0,2.0,17.0,0.0,0.0,0.0,0.0,1.0,0.440610438585281,0.00611524004489183,0.0,0.0,10.1730103806228,1.0,0.0984654203057289,0.0588235294117647,0.0,3.7856,0.0,7.41628170013428,1.55555555555556,78.0236740112305,0.0,0.0,-51.5913162231445,10.2320804595947,1.0,15.995922088623,3.0,4.0,-6.95991659164429,0.0,1.0,1.0,0.0,8.06467533111572,0.0,3.88489055633545,11.8500003814697,4.95056247711182,0.167315542697906,3.84061884880066,1.3062025308609,7.9133334159851,3.05057907104492,84.0,10.4138488769531,15.7143325805664,0.0,2.39064002037048,7.2708568572998,3.41562128067017,1.63413548469543,0.0,6.75483989715576,0.0,0.999377191066742,461.004943847656,5.88070917129517,0.0,0.612310349941254,2.0,0.0,0.0,0.0,0.0,5.32672452926636,60.178,4.28990125656128,25.0,8.54248905181885,0.0,0.0,5.0,3.15757918357849,3.0,2.24770522117615,2.0,0.367126077413559,574.030029296875,0.399839133024216,-0.242753475904465,0.0781999975442886,-0.0327486097812653,0.0,17.0,0.0,17.0,0.162112727761269,3.0,0.0,4.75321769714355,2.45000004768372,0.0,5.0,0.0,0.0,45.82,0.0437401346862316,9.0,317.0,0.632873892784119,10.1730108261108,-0.156266584992409,0.418472975492477,0.0,3.78559994697571,0.0282470490783453,1.55555558204651,0.0,0.0,31.1587238311768,0.0,0.0,134.501892089844,0.0,190.136995315552,0.0,88.9362030029297,4.86499977111816,0.0,0.0,0.0,6.00322008132935,0.492005884647369,169.246932983398,0.0,13.2812767028809,0.0,16.9089260101318,0.0,-111.910552978516,34.1399993896484,0.0,18.2731170654297,-15.0972709655762,2.71277952194214,26.7710227966309,1.04994332790375,0.0,4.74967050552368,0.0,0.320906192064285,26.8269233703613,0.196880087256432,6.65723514556885,0.0,33.8962364196777,0.0,2.0,1.0,23.4911079406738,967.853759765625
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,4.0,-0.1122,272.081604003906,0.0,0.0,6.0,321.343566894531,0.0,2.0,214.64208984375,12.0,36.0,0.0,2.0,70.2988433837891,0.0,0.0,0.0,0.276294201612473,2.0,0.46042075753212,0.0,0.0,-0.232659354805946,0.0,0.204133242368698,0.0833333358168602,0.25,0.0,-0.158524662256241,0.504581034183502,0.16666667163372,0.0,0.0489036701619625,0.0,0.0,0.0,1.34166429077709e-08,0.0,2.28918170928955,54.0,63.6071624755859,0.0166666675359011,0.0,6.0,312.925628662109,0.01490711979568,4.0,0.0,0.0,0.25,57.5069961547852,0.0,0.0,0.418791621923447,2.0,0.32166463136673,0.5,0.0,0.0,0.110381416976452,0.0,26.2705993652344,2.0,0.108120687305927,4.0,5.48168992996216,0.0,0.0786290466785431,177.871078491211,190.52978515625,24.7024707794189,8.0,6.0,0.0,8.0,1.0,0.0,0.0,0.0,0.0,0.102456383407116,1.01203596591949,0.0,0.0,6.125,0.333333343267441,0.0,0.0,0.0,2.52,0.0,11.5607318878174,1.8,33.3804931640625,0.0,0.0,-35.7561111450195,6.41464805603027,0.0,15.9959182739258,0.0,2.0,-9.5833511352539,169.791305541992,0.0,0.0,2.0,3.94355487823486,0.0,4.31948900222778,11.9886379241943,1.99824130535126,0.197428122162819,1.21483957767487,1.47454833984375,1.0,0.628162145614624,36.0,5.98312759399414,2.14913988113403,0.0,0.33919283747673,3.78769373893738,1.92535078525543,0.162909939885139,0.0,3.37694931030273,0.0,0.0372678004205227,122.343696594238,2.19858479499817,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.73736357688904,25.3616,0.971404492855072,7.0,4.77246284484863,0.0,0.0,1.0,0.451184451580048,0.0,0.0,0.0,0.391133964061737,88.0400009155273,0.403429180383682,-0.418970137834549,-1.00600004196167,-0.112292349338531,0.0,8.0,0.0,8.0,0.312512814998627,0.0,0.0,2.84711217880249,1.46000003814697,0.0,3.0,0.0,0.0,66.24,2.81126188994563e-09,8.0,61.0,0.608866035938263,6.125,-0.344640821218491,0.6521977186203,0.0,2.51999998092651,0.08455840498209,1.79999995231628,0.581208348274231,0.0,13.5111722946167,0.0,0.0,51.9623718261719,0.0,108.055997848511,0.5,55.6604232788086,-0.90200001001358,0.0,0.0,0.0,7.21645641326904,0.496343612670898,114.26392364502,0.0,7.01282787322998,0.0,10.2689142227173,0.0,-122.395843505859,66.2399978637695,0.0,9.32892513275146,-32.8045272827148,0.741581618785858,12.6848487854004,0.577350258827209,0.0,1.09341299533844,0.0,0.473623663187027,8.66073799133301,0.249284565448761,1.02022004127502,0.0,10.2541532516479,0.0,4.0,0.0,4.66002702713013,256.152801513672
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,3.0,-0.3602,315.960357666016,0.0,0.0,0.0,352.726928710938,0.0,2.0,90.0037307739258,12.0,26.0,0.0,2.0,0.0,0.0,1.0,0.0,0.155081227421761,2.0,0.734724938869476,0.0,0.0,-0.111370421946049,0.144337564706802,0.0383092723786831,0.144337564706802,0.0,2.0,-0.00447946460917592,0.415079712867737,0.0,0.0,0.0,0.0,0.0,0.0,0.276428073644638,0.0559016987681389,1.42558443546295,29.0,94.837387084961,0.0750000029802322,0.0,0.0,182.455642700195,0.0,3.0,0.0,1.0,0.333333343267441,28.6934070587158,0.0,0.0,0.875910639762878,0.0,0.413182497024536,0.0,0.0,0.0,0.212132036685944,1.0,26.6289005279541,0.0,0.224999994039536,3.58496260643005,4.36400699615479,2.0,0.0,189.115798950195,121.757049560547,12.7240257263184,6.0,0.0,0.0,6.0,1.0,0.0,0.0,1.0,0.0,0.150000005960464,0.123763240873814,0.0,0.0,4.16666666666667,0.5,0.0,0.0,0.0,1.63265306122449,0.0,4.94070672988892,0.979591836734694,26.7179546356201,0.0,1.0,-17.2016277313232,8.60701370239258,0.0,31.972677230835,0.0,0.0,-4.52562999725342,35.166202545166,0.0,0.0,1.0,4.20306777954102,0.0,6.56010770797729,11.9985771179199,2.31420826911926,0.237326338887215,1.55571103096008,1.33783268928528,1.0,0.956023514270782,26.0,4.40577745437622,1.0,0.0,0.597213566303253,2.8938467502594,1.19793713092804,0.150000005960464,0.0,2.38962864875793,0.0,0.0,248.227996826172,1.64384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,23.9281,0.288675129413605,2.0,4.20968723297119,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.332675844430923,114.029998779297,0.284566789865494,-0.214184284210205,0.351799994707108,-0.0563504137098789,0.0,6.0,0.0,6.0,0.174878552556038,0.0,0.0,2.73532176017761,1.46000003814697,0.0,2.0,0.0,0.0,63.19,0.0656647533178329,3.0,26.0,0.667324125766754,4.16666650772095,-0.266930758953094,0.429638475179672,0.0,1.63265311717987,0.0448986813426018,0.979591846466064,0.124089352786541,0.0,14.3807582855225,0.0,0.0,53.5943183898926,0.0,96.1140003204346,0.5,34.505241394043,0.122000001370907,0.0,0.0,0.0,3.60591506958008,0.564611792564392,94.2784118652344,0.0,10.8192415237427,0.0,12.847728729248,0.0,-60.6985855102539,63.189998626709,0.0,8.33452606201172,-15.9693803787231,0.40824830532074,11.9192867279053,0.288675129413605,0.0,0.433012694120407,0.0,0.358141154050827,5.33957052230835,0.206047922372818,0.0,0.0,9.47947788238525,0.0,3.0,0.0,0.0,306.804779052734
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,2.0,0.1065,348.811462402344,0.0,0.866025388240814,0.0,404.315338134766,0.288675129413605,2.0,193.204498291016,8.0,30.0,0.0,0.0,0.0,0.0,0.0,1.0,0.377061873674393,1.0,0.705563247203827,0.0,0.0,-0.128912687301636,0.0,-0.186636686325073,0.0,0.5,0.0,0.127018436789513,0.618196785449982,0.0,0.0,0.0,0.0,0.0,0.0,0.509002149105072,0.0,0.0,29.0,-204.274444580078,0.0,0.0,0.0,265.787994384766,0.0,3.0,0.0,1.0,0.333333343267441,48.4218940734863,0.0,0.0,0.623870015144348,0.0,0.361522018909454,0.0,0.0,1.0,0.9801744222641,0.0,28.1583003997803,1.0,0.311786562204361,3.80735492706299,3.23482751846313,1.0,0.0,44.8232612609863,40.5329551696777,10.3810749053955,7.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,1.73886072635651,2.09786248207092,0.0,0.364465743303299,7.0,0.5,0.176053673028946,0.166666666666667,0.0,1.85185185185185,0.0665420368313789,8.30865955352783,2.66666666666667,73.2150344848633,0.0,0.0,-66.2071762084961,10.1373453140259,0.0,34.9710578918457,0.0,0.0,-11.1809949874878,110.55248260498,0.0,1.0,1.0,5.25714206695557,0.0,4.55999565124512,11.998706817627,2.37857103347778,0.201890274882317,3.084144115448,1.42103254795074,0.0,0.727501928806305,30.0,6.07735013961792,0.0,0.0,0.0,2.94337558746338,0.850554704666138,0.0,0.0,3.52072596549988,0.0,0.0,183.36848449707,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,25.9835,0.0,6.0,3.42044401168823,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.847498953342438,7.05000019073486,0.248667925596237,-0.766379654407501,1.44840002059937,-0.129425346851349,0.0,6.0,0.0,6.0,0.3779536485672,7.0,0.0,2.06088709831238,1.12999999523163,0.0,2.0,0.0,2.0,40.13,0.148811712861061,3.0,42.0,0.152501076459885,7.0,-0.326948195695877,0.137904271483421,1.0,1.85185182094574,0.0353192761540413,2.66666674613953,0.376129955053329,0.0,12.3307933807373,0.0,0.0,13.1744966506958,0.0,162.378995895386,0.0,11.9134855270386,1.02999997138977,0.0,0.0,0.0,3.05121564865112,0.552836298942566,249.097702026367,0.0,3.31120705604553,3.0,31.687198638916,0.0,-225.25505065918,37.2999992370605,0.0,12.5193958282471,-38.0408210754395,2.5980761051178,39.4321250915527,1.65470051765442,3.0,0.577350258827209,0.0,0.249999523162842,23.5919132232666,0.390266239643097,0.0,0.0,7.5475001335144,0.288675129413605,1.0,0.0,0.0,338.494476318359
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,3.0,2.3526,1571.24890136719,0.0,0.601001560688019,12.0,2338.84375,0.0,3.0,2515.92114257812,29.0,100.0,0.0,1.0,1942.91186523438,1.0,0.0,0.0,0.26698899269104,0.0,0.765784978866577,0.0,0.0,-0.0760945007205009,0.0,0.00300748273730278,0.175925925374031,0.200000002980232,0.0,-0.0419346615672112,0.549610257148743,0.445511013269424,0.0,-0.118898771703243,0.0,0.0,0.0,0.20234315097332,0.0,0.829330027103424,237.0,94.6416931152344,0.0642361119389534,0.0,12.0,611.171020507812,0.129106134176254,8.0,0.0,2.0,0.5,50.3174667358398,0.0,0.0,0.802598297595978,0.0,0.236165687441826,13.8563365936279,0.0,0.0,1.38155233860016,0.0,75.5550003051758,0.0,1.8607474565506,5.16992521286011,29.9706611633301,1.0,2.42774963378906,286.601226806641,366.01904296875,17.5677356719971,18.0,12.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.597574770450592,0.557262241840363,0.0,0.0,13.005,1.0,0.155536323785782,0.0,0.0,4.83555555555556,0.0,6.94869804382324,1.98347107438017,91.8642959594727,0.0,0.0,-117.320091247559,10.663480758667,0.0,15.9959230422974,5.0,6.0,-15.6727361679077,94.4687042236328,0.0,0.0,1.0,9.85794830322266,0.0,5.59734344482422,11.9933423995972,5.68495750427246,0.323495775461197,4.42252826690674,1.34799027442932,5.15518665313721,3.35151839256287,100.0,12.861442565918,15.9953508377075,0.0,2.3164176940918,8.6090612411499,2.80586338043213,1.65098083019257,0.0,7.98535537719727,0.0,0.93836784362793,384.092041015625,7.46243953704834,0.0,0.546919941902161,6.0,0.0,0.0,0.0,0.0,6.25888252258301,68.8984,5.26281070709229,35.0,12.7824401855469,0.0,0.0,9.0,3.4858717918396,0.0,2.42994666099548,2.0,0.40111842751503,655.030029296875,0.219509214162827,-0.512269198894501,0.746500015258789,-0.0684338063001633,0.0,20.0,0.0,20.0,0.19644983112812,0.0,0.0,9.7742338180542,2.77999997138977,0.0,7.0,0.0,0.0,60.16,0.0158297754824162,17.0,519.0,0.598881602287292,13.0050001144409,-0.33505579829216,0.764833033084869,0.0,4.83555555343628,0.0367095209658146,1.98347103595734,0.197401702404022,0.0,36.4387245178223,0.0,1.22054314613342,137.15608215332,0.0,226.169994354248,0.0,175.162353515625,0.479000002145767,0.0,0.0,2.41710042953491,8.40722846984863,0.516142010688782,191.959518432617,0.0,13.2812767028809,0.0,19.9089260101318,0.0,-245.151931762695,60.1599998474121,0.0,20.8303699493408,-32.7497329711914,3.985595703125,31.660737991333,1.33241188526154,0.0,6.73738718032837,0.0,0.282237976789474,38.321475982666,0.153319329023361,10.8864765167236,1.0,48.3023948669434,0.0,3.0,0.0,34.3729400634766,1291.48315429688
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,3.0,3.4564,1287.86193847656,0.0,0.0833333358168602,12.0,1671.85388183594,0.0,1.0,1610.79870605469,36.0,92.0,0.0,1.0,1227.54162597656,2.0,0.0,0.0,0.316135227680206,0.0,0.679705321788788,0.0,0.0,-0.174412310123444,0.0,0.00921253487467766,0.151374712586403,0.0,0.0,-0.00545046851038933,0.481361627578735,0.286596477031708,0.0,-0.0432386286556721,0.0,0.0,0.0,1.793177485466,0.0,2.62247085571289,339.0,314.3671875,0.0518340393900871,0.0,12.0,810.116516113281,0.0656057596206665,11.0,0.0,0.0,0.454545468091965,48.9029006958008,0.0,0.0,0.914397895336151,0.0,0.248343825340271,2.779865026474,0.0,0.0,0.752023577690125,0.0,86.6268005371094,0.0,0.850901424884796,5.24792766571045,52.190990447998,0.0,0.858596801757812,445.721221923828,625.717529296875,29.392972946167,19.0,12.0,2.0,20.0,0.0,0.0,0.0,0.0,4.0,0.402750372886658,0.475410252809525,0.0,0.0,15.39,0.833333313465118,0.0196418557316065,0.2,2.0,7.69526627218935,0.0,4.73153591156006,4.5,75.8011627197266,0.0,0.0,-106.412071228027,9.92890167236328,0.0,15.9959239959717,2.0,5.0,-11.258695602417,49.398853302002,0.0,4.0,1.0,11.0899991989136,0.0,4.87375020980835,11.8500003814697,5.98350477218628,0.200993403792381,4.10788059234619,1.30713403224945,10.7442169189453,2.82867765426636,92.0,13.6649255752563,15.9827899932861,0.0,1.76278209686279,9.223876953125,3.70234704017639,1.17620265483856,0.0,7.71898174285889,0.0,0.594694674015045,527.676391601562,6.43131732940674,0.0,0.31417578458786,7.0,0.0,0.0,0.0,0.0,4.75330495834351,79.3284,3.89058780670166,26.0,13.7844562530518,0.0,0.0,12.0,2.49775695800781,0.0,1.51360106468201,0.0,0.227620288729668,1027.03002929688,0.268588542938232,-0.319540560245514,0.689499974250793,-0.0338082909584045,0.0,20.0,0.0,20.0,0.102096647024155,2.0,0.0,8.28893184661865,2.89000010490417,0.200000002980232,10.0,0.0,2.0,44.48,0.130086913704872,17.0,774.0,0.772379696369171,15.3900003433228,-0.349384069442749,1.08429110050201,0.0,7.69526624679565,0.0509343855082989,4.5,0.0856020972132683,0.142857149243355,42.1994819641113,0.0,3.31477332115173,257.214691162109,0.0,238.180994033813,0.0,361.086120605469,2.06800007820129,0.0,0.0,2.15939807891846,16.9619579315186,0.375478267669678,131.354034423828,0.0,21.756519317627,0.0,20.9089260101318,0.0,-184.398956298828,44.4799995422363,0.0,21.4945526123047,-19.5099277496338,2.27757239341736,27.660737991333,1.03025674819946,0.0,3.03219175338745,0.0,0.450294077396393,27.9928302764893,0.0884008780121803,3.80089616775513,1.0,121.005378723145,0.0,3.0,0.0,21.4945526123047,1146.36572265625
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.0,2.194,635.339721679688,0.0,0.272165536880493,6.0,836.310852050781,0.0,1.0,706.945068359375,23.0,48.0,0.0,1.0,323.829498291016,3.0,0.0,0.0,0.0178787317126989,0.0,0.470836490392685,0.0,0.0,-0.00826219841837883,0.0,0.00457697361707687,0.0555555559694767,0.0,0.0,-0.00885003712028265,0.49818617105484,0.222222223877907,0.0,0.00672930618748069,0.0,0.0,0.0,0.212383285164833,0.0,2.86201763153076,76.0,202.109680175781,0.020833333954215,0.0,6.0,224.823211669922,0.0745281279087067,5.0,0.0,0.0,0.400000005960464,19.0322532653809,0.0,0.0,0.953097760677338,0.0,0.469850182533264,3.53277564048767,0.0,0.0,0.849679350852966,0.0,47.3516006469727,0.0,1.12373566627502,4.32192802429199,16.8347759246826,3.0,1.08678770065308,275.939910888672,177.367050170898,11.5009145736694,10.0,6.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.527510583400726,2.38980674743652,0.0,0.0,8.1,0.666666686534882,0.0833333358168602,0.0,0.0,2.93877551020408,0.0,7.70789432525635,1.75,25.823616027832,0.0,0.0,-16.5987529754639,8.74811363220215,0.0,14.0030784606934,3.0,4.0,-2.63423776626587,16.4050045013428,0.0,0.0,1.0,6.73205089569092,0.0,6.11449337005615,11.8500003814697,3.44337558746338,0.148482203483582,2.8123927116394,1.26851058006287,0.5,1.73803389072418,48.0,7.72361469268799,5.11154460906982,0.0,1.19118571281433,4.60906076431274,3.55389213562012,0.484116762876511,0.0,4.39026069641113,0.0,0.262891709804535,333.365173339844,3.34344482421875,0.0,0.0240562614053488,2.0,0.0,0.0,0.0,0.0,2.35571956634521,45.0654,1.30466866493225,13.0,8.03574275970459,0.0,0.0,3.0,0.69780433177948,0.0,0.111111111938953,0.0,0.21108216047287,439.010009765625,0.442260563373566,-0.13567815721035,1.54589998722076,-0.0215322505682707,0.0,10.0,0.0,10.0,0.106902748346329,0.0,0.0,4.2694673538208,2.33999991416931,0.0,4.0,0.0,0.0,26.02,0.0264298282563686,7.0,110.0,0.78891783952713,8.10000038146973,-0.302037864923477,0.507095992565155,0.0,2.93877553939819,0.0328813493251801,1.75,0.0469022393226624,0.75,25.6083087921143,0.0,2.38110160827637,96.5155563354492,0.0,122.105997085571,0.0,62.0377006530762,1.28900003433228,0.0,0.0,5.4989185333252,4.02267694473267,0.490345537662506,73.8302383422852,0.0,13.5516910552979,0.0,10.3599882125854,0.0,-47.456169128418,26.0200004577637,0.0,10.1661853790283,-7.53133916854858,2.00613451004028,14.3323707580566,0.952529728412628,0.0,2.69851565361023,0.0,0.279978841543198,13.664740562439,0.193095520138741,3.27736973762512,1.0,28.0930595397949,0.0,1.0,0.0,7.16618537902832,577.388061523438
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,9.0,1.5463,2250.42944335938,0.0,0.580769538879395,12.0,3080.43408203125,0.102062076330185,9.0,2992.37060546875,42.0,144.0,0.0,2.0,2529.98168945312,0.0,1.0,1.0,0.638088941574097,3.0,0.651632845401764,0.0,0.0,-0.274603754281998,0.0,0.112113937735558,0.253436774015427,1.48550200462341,0.0,-0.258172333240509,0.59675395488739,0.32819864153862,0.0,0.0262050144374371,0.0,0.0,0.0,1.28869903087616,0.0,0.614285290241241,742.0,-10.4029588699341,0.0766792371869087,0.0,12.0,1689.87255859375,0.0830052196979523,16.0,0.0,4.0,0.5,96.0435333251953,0.0,0.0,0.646933853626251,0.0,0.135082826018333,4.64250040054321,0.0,0.0,1.46677803993225,0.0,108.446899414062,3.0,1.64263105392456,5.80735492706299,84.2173767089844,0.0,1.66931140422821,343.119934082031,832.31884765625,33.342903137207,28.0,12.0,3.0,30.0,1.0,0.0,0.0,0.0,6.0,0.865191280841827,1.55975115299225,0.0,0.0361295826733112,22.68,1.0,0.113272249698639,0.2,0.0,10.3469387755102,0.0120431939139962,2.53132963180542,6.49750096116878,246.279190063477,0.0,2.0,-597.408630371094,11.6217594146729,0.0,31.9720726013184,1.0,3.0,-43.6799430847168,245.960983276367,0.0,6.0,3.0,14.6925964355469,0.0,4.3900671005249,11.9883060455322,8.73405265808105,0.218724176287651,6.49956655502319,1.57145118713379,10.931378364563,4.34638118743896,144.0,20.1480541229248,16.0254917144775,0.0,2.77875185012817,13.3481740951538,5.51379013061523,1.82762670516968,0.0,12.5559740066528,0.0,0.970848202705383,450.681854248047,9.69756984710693,1.0,0.53082811832428,8.0,0.0,0.0,0.0,1.0,7.64509916305542,100.5129,5.90492820739746,42.0,18.1383056640625,0.0,0.0,14.0,3.71394181251526,0.0,2.47297692298889,4.0,0.507466495037079,1180.09997558594,0.303985953330994,-1.23098039627075,-1.24890005588531,-0.0900039821863174,0.0,30.0,0.0,30.0,0.294418752193451,4.0,0.0,11.3358163833618,2.33999991416931,0.0,15.0,0.0,0.0,149.03,0.0710484832525253,28.0,2428.0,0.492533504962921,22.6800003051758,-0.327805608510971,1.1947568655014,0.0,10.3469390869141,0.0478622615337372,6.49750089645386,0.353066116571426,0.0,52.3251037597656,2.0,0.0,239.032043457031,0.0,384.287993431091,1.40566754341125,579.828918457031,0.386000007390976,0.0,1.0,0.0,23.2280941009521,0.548338115215302,353.522888183594,0.0,26.3368988037109,0.0,39.4400520324707,0.0,-857.553649902344,,0.0,41.0832366943359,-62.700626373291,4.73117160797119,53.6796188354492,2.51230525970459,0.0,6.77989387512207,0.0,0.426359057426453,55.6004219055176,0.121322743594646,8.36542320251465,0.0,182.90364074707,0.20412415266037,8.0,0.0,50.1462745666504,1955.6884765625
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,2.0,-0.1403,124.469047546387,0.0,0.0,0.0,90.4563446044922,0.0,2.0,53.7026214599609,15.0,14.0,0.0,2.0,21.8394508361816,1.0,0.0,0.0,0.0258238483220339,1.0,0.903991639614105,0.0,0.0,-0.00787768792361021,0.0,-0.00440430734306574,0.0,0.0,2.0,-0.000597664329688996,0.533013105392456,0.0,0.0,-3.22642299579456e-05,0.0,0.0,0.0,0.343146830797195,0.0,5.05365514755249,24.0,180.737945556641,0.0,0.0,0.0,240.463653564453,0.0,4.0,0.0,0.0,0.5,38.1721687316895,1.0,0.0,0.830137193202972,0.0,0.425365328788757,0.0,0.0,0.0,0.0,0.0,22.1065998077393,0.0,0.0,3.32192802429199,4.37302780151367,2.0,0.0,279.103485107422,177.800674438477,18.986946105957,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,0.0,1.54008102416992,0.0,0.0,5.0,1.0,0.0,0.5,0.0,4.0,0.0,17.614429473877,4.0,37.1299362182617,0.0,1.0,-23.6533336639404,6.13325881958008,0.0,14.1130771636963,0.0,0.0,-7.2418270111084,64.1179428100586,0.0,2.0,2.0,3.49156379699707,0.0,4.43042087554932,11.9989995956421,1.84933531284332,0.343525111675262,0.95412415266037,1.43629348278046,1.0,0.394337564706802,14.0,4.12132024765015,0.0,0.0,0.144337564706802,2.41421365737915,0.700646758079529,0.0,0.0,1.35355341434479,0.0,0.0,313.351043701172,0.70710676908493,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.353553384542465,22.4811,0.0,2.0,5.0030083656311,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.260592311620712,176.020004272461,0.140045076608658,-0.166008293628693,-1.24100005626678,-0.0508259572088718,0.0,4.0,0.0,4.0,0.00988201703876257,5.0,0.0,3.95921492576599,1.57000005245209,0.0,3.0,0.0,3.0,38.05,0.068588100373745,2.0,20.0,0.739407658576965,5.0,-0.375580102205276,0.471033841371536,0.0,4.0,0.0503006763756275,4.0,0.169862806797028,0.0,14.1479301452637,0.0,1.41421353816986,105.352912902832,0.0,64.0469989776611,0.0,67.1142425537109,-0.00899999961256981,0.0,0.0,0.0,7.16698360443115,0.544398069381714,98.3655242919922,0.0,9.61207008361816,0.0,5.71997594833374,0.0,-62.6629829406738,38.0499992370605,0.0,4.52617311477661,-19.1852226257324,0.0,3.33237051963806,0.0,0.0,0.0,0.0,0.358882278203964,2.33237051963806,0.2207190990448,0.0,1.0,10.3279294967651,0.0,2.0,0.0,1.16618525981903,147.751235961914
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,16.0,8.5472,4957.83544921875,0.0,1.34550678730011,30.0,7233.2666015625,0.235702261328697,16.0,7801.00830078125,79.0,282.0,0.0,4.0,7354.96240234375,0.0,5.0,2.0,0.799734055995941,3.0,0.945736169815063,0.0,0.0,-0.212200790643692,0.0,-0.092287115752697,0.427491962909698,4.25197792053223,0.0,-0.193650022149086,0.547856092453003,0.787201344966888,0.0,-0.0661605224013329,0.0,0.0,0.0,0.273743450641632,0.0,0.0831419602036476,2337.0,19.4111976623535,0.147771224379539,0.0,30.0,5119.62841796875,0.211281001567841,27.0,0.275444269180298,3.0,0.481481492519379,149.014083862305,1.95848047733307,0.0,0.821594297885895,0.0,0.0701452046632767,18.88157081604,0.0,0.0,3.23224592208862,0.0,203.248397827148,0.0,4.06293201446533,6.70043992996216,472.658721923828,0.0,4.86144018173218,603.490844726562,2601.65502929688,60.7092628479004,52.0,30.0,1.0,57.0,0.0,0.0,0.0,0.0,9.0,1.86473214626312,3.56492161750793,0.0,0.0646305605769157,41.6288088642659,0.928571403026581,0.31756791472435,0.157894736842105,0.0,18.0697278911565,0.0186572354286909,1.43583297729492,10.5024005486968,693.6357421875,0.0,1.0,-2990.27075195312,12.9514112472534,0.0,31.9730758666992,4.0,13.0,-104.868202209473,211.869384765625,0.0,9.0,6.0,27.5303115844727,0.0,5.68001699447632,11.8500003814697,16.5666046142578,0.437043309211731,12.7015790939331,1.1603661775589,19.4880809783936,8.55436515808105,282.0,37.2081680297852,39.8838005065918,0.0,5.8026647567749,24.6847095489502,6.29541301727295,3.99051833152771,0.0,24.2530994415283,0.0,2.29762935638428,975.701110839844,19.0266170501709,0.0,1.47760057449341,17.0,0.0,0.0,0.0,2.0,15.8087511062622,193.9072,13.1508207321167,90.0,78.2580261230469,0.0,0.0,30.0,9.19588184356689,0.0,7.29618787765503,5.0,0.491827338933945,4404.18017578125,0.0804443135857582,-2.12027263641357,-1.88810002803802,-0.0743575394153595,0.0,57.0,0.0,57.0,0.298490583896637,3.0,2.0,71.6888656616211,3.22000002861023,0.0,26.0,0.0,0.0,300.12,0.00349796004593372,52.0,12962.0,0.508172631263733,41.6288070678711,-0.303004264831543,2.19073748588562,0.0,18.0697269439697,0.0511205568909645,10.5024003982544,0.178405731916428,0.0,99.1574096679688,4.0,0.0,716.687927246094,0.0,710.563988685608,2.27475023269653,3089.64892578125,1.7610000371933,0.0,2.0,0.0,72.0965347290039,0.390039324760437,584.079650878906,0.0,44.7465896606445,0.0,72.9166793823242,0.0,-2517.97314453125,294.459991455078,0.0,78.585693359375,-88.304817199707,9.75463104248047,101.971138000488,5.53934621810913,0.0,15.1041641235352,0.0,0.222470730543137,112.312637329102,0.0689190328121185,22.2847156524658,3.0,674.460144042969,0.577350258827209,14.0,0.0,117.219635009766,4169.2626953125
+InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,2.0,3.6366,2411.47387695312,0.0,1.22124040126801,0.0,3814.57275390625,0.448623448610306,2.0,4048.82446289062,48.0,130.0,0.0,1.0,3086.38525390625,1.0,0.0,0.0,0.214740142226219,1.0,0.917938351631165,0.0,1.0,-0.0558813326060772,0.0721687823534012,-0.0598264448344707,0.459775775671005,0.100000001490116,9.0,0.00350976292975247,0.482241421937943,1.06862235069275,0.0,0.0169827360659838,0.0,0.0,0.0,1.25207507610321,0.0721687823534012,2.99898719787598,399.0,314.839141845703,0.367199093103409,0.0,0.0,888.874084472656,0.756417214870453,11.0,0.0,3.0,0.454545468091965,49.9874496459961,0.0,0.0,0.876327395439148,0.0,0.274389863014221,6.63197565078735,1.0,3.32753610610962,4.51252222061157,0.0,85.42919921875,0.0,7.44281673431396,5.45943164825439,39.7123260498047,1.0,9.95773696899414,481.075225830078,660.602233886719,23.26833152771,22.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,1.63061356544495,1.01848459243774,0.0,0.141590550541878,15.5232,0.833333313465118,0.750908970832825,0.0,0.0,5.25,0.199757739901543,3.46174025535583,2.11111111111111,107.606491088867,0.0,0.0,-147.762939453125,12.049786567688,0.0,15.995924949646,2.0,0.0,-17.2955875396729,80.0546646118164,4.0,0.0,1.0,13.5288238525391,0.0,4.69311857223511,11.8900003433228,8.91004180908203,0.293770343065262,8.25918865203857,1.52576756477356,12.3649597167969,7.59232664108276,130.0,15.5351696014404,21.3989067077637,0.0,6.30407047271729,10.4831123352051,2.47435402870178,4.97722721099854,0.0,10.2627420425415,6.78693008422852,3.62437033653259,567.256652832031,9.7725429534912,0.0,2.74265050888062,0.0,1.0,0.0,7.0,1.0,8.03020572662354,85.9458,6.55419063568115,46.0,13.5519876480103,1.0,0.0,1.0,5.0547513961792,9.0,3.95161271095276,1.0,0.25681009888649,2139.02001953125,0.18258236348629,-0.352646142244339,1.00919997692108,-0.041277077049017,1.0,25.0,1.0,25.0,0.13733471930027,2.0,0.0,9.82555866241455,3.44000005722046,0.0,10.0,0.0,2.0,37.3,0.0923905074596405,2.0,941.0,0.743189930915833,15.5232000350952,-0.376850932836533,1.02053248882294,2.0,5.25,0.0359461233019829,2.11111116409302,0.12367258220911,0.25,54.1406173706055,0.0,4.58493947982788,311.405426025391,0.0,272.217992782593,0.0,427.615295410156,2.48000001907349,0.0,0.0,2.30957436561584,15.0618543624878,0.571414351463318,166.236068725586,2.14913988113403,29.3813819885254,0.0,23.5489387512207,0.0,-228.271835327148,37.2999992370605,0.0,25.6641845703125,-26.7191181182861,6.61532211303711,41.6604614257812,2.3372950553894,0.0,10.8521718978882,1.0,0.472111850976944,48.3246421813965,0.154402643442154,14.6849966049194,0.0,83.7046508789062,0.227062076330185,2.0,3.0,37.328369140625,1927.81665039062
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,3.0,3.7987,2014.00524902344,0.0,0.16666667163372,12.0,2779.34350585938,0.0,3.0,2867.443359375,39.0,114.0,0.0,3.0,2584.720703125,0.0,0.0,0.0,0.0644989758729935,1.0,0.840456485748291,0.0,0.0,-0.0209264773875475,0.0,-0.0105001097545028,0.25,0.0,0.0,-0.000790099904406816,0.468179106712341,0.394337564706802,0.0,6.42779696136131e-06,0.0,0.0,0.0,1.23724496364594,0.0,4.93016767501831,360.0,166.020874023438,0.0833333358168602,0.0,12.0,933.0966796875,0.087630569934845,10.0,0.300000011920929,3.0,0.5,69.0615081787109,0.0,0.0,0.843427181243896,0.0,0.198703557252884,6.25644588470459,0.0,0.0,1.07362878322601,0.0,101.539497375488,0.0,1.43117260932922,5.45943164825439,74.4213409423828,0.0,1.76343166828156,389.530609130859,592.896850585938,34.388256072998,22.0,12.0,4.0,24.0,0.0,0.0,0.0,0.0,2.0,0.58828341960907,0.511797189712524,0.0,0.0,16.84375,1.0,0.0625,0.0833333333333333,0.0,7.71349862258953,0.0,4.30144262313843,4.30839002267574,137.0205078125,0.0,0.0,-208.556198120117,12.5848503112793,0.0,14.0051031112671,4.0,4.0,-21.2561054229736,95.9854736328125,0.0,2.0,3.0,12.0829038619995,0.0,5.68897008895874,11.8500003814697,7.04145193099976,0.116371244192123,5.19636726379395,1.22373473644257,17.5260677337646,3.57229280471802,114.0,15.5267333984375,27.5189113616943,1.0,2.43646693229675,10.6310300827026,7.05643320083618,1.76880323886871,0.0,9.63720607757568,0.0,0.912832200527191,517.054931640625,7.81453371047974,0.0,0.575890302658081,8.0,0.0,0.0,0.0,0.0,6.16699028015137,93.7375,5.49236536026001,33.0,16.2142658233643,0.0,0.0,15.0,3.44690561294556,0.0,2.60947561264038,0.0,0.364592224359512,1219.03002929688,0.435199052095413,-0.554938614368439,0.715399980545044,-0.0565594993531704,0.0,24.0,0.0,24.0,0.102252848446369,0.0,0.0,7.92058801651001,3.22000002861023,0.0,9.0,0.0,0.0,75.89,0.0763059481978416,22.0,1026.0,0.635407745838165,16.84375,-0.303442746400833,0.967141628265381,0.0,7.71349859237671,0.0560946017503738,4.30839014053345,0.156572833657265,0.0,48.0754814147949,0.0,0.0,238.798004150391,0.0,270.22999382019,0.0,363.4697265625,1.83599996566772,0.0,0.0,0.0,21.0813884735107,0.400884121656418,223.509750366211,0.0,17.264518737793,0.0,23.079963684082,0.0,-340.199798583984,75.8899993896484,0.0,24.498556137085,-34.6732559204102,2.98060655593872,33.9971122741699,1.47713649272919,0.0,4.43136072158813,0.0,0.354671537876129,33.9971122741699,0.122992366552353,6.58400583267212,2.0,159.786590576172,0.0,3.0,0.0,30.498556137085,1723.1337890625
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,3.6444,1349.00231933594,0.0,0.666666686534882,0.0,1878.3134765625,0.0,0.0,1810.26770019531,18.0,60.0,0.0,0.0,871.111022949219,0.0,0.0,0.0,0.298728197813034,0.0,0.532800793647766,0.0,0.0,3.46944695195361e-18,0.0,-0.149364098906517,0.0370370373129845,0.0,0.0,-0.0746820494532585,0.410210639238358,0.222222223877907,0.0,-3.46944695195361e-18,0.0,0.0,0.0,0.903157353401184,0.0,0.0,102.0,-237.937942504883,0.0370370373129845,0.0,0.0,371.704650878906,0.251976311206818,5.0,0.0,0.0,0.200000002980232,54.6116714477539,0.0,0.0,1.0,0.0,0.16666667163372,9.1254653930664,0.0,0.0,4.48108768463135,0.0,54.0810012817383,0.0,6.42127370834351,4.58496236801147,8.5351333618164,0.0,9.34938430786133,68.3128814697266,67.7914505004883,3.95946979522705,12.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,1.30930733680725,17.3339004516602,0.0,0.0,10.0833333333333,0.25,0.857142865657806,0.0,0.0,3.39506172839506,0.0,8.7852897644043,1.5625,114.71044921875,0.0,0.0,-113.834861755371,11.6940746307373,0.0,34.9739570617676,0.0,0.0,-18.9724769592285,0.0,0.0,0.0,0.0,10.2674617767334,0.0,7.54407739639282,11.9985628128052,5.92792224884033,0.0730067640542984,5.69027423858643,1.22378742694855,0.0,5.8567099571228,60.0,9.46410179138184,0.0,0.0,3.38137316703796,5.46410179138184,2.06604957580566,1.95223665237427,0.0,5.154700756073,0.0,0.998824298381805,374.563720703125,4.97606754302979,0.0,0.28571429848671,0.0,0.0,0.0,0.0,0.0,2.87293410301208,57.846,1.65868926048279,21.0,5.2153172492981,0.0,0.0,0.0,0.829344630241394,6.0,0.222222223877907,0.0,0.817620098590851,192.059997558594,0.396150320768356,-0.811379194259644,4.16340017318726,-0.135229870676994,0.0,12.0,0.0,12.0,0.146525427699089,0.0,0.0,2.24611020088196,1.46000003814697,0.0,4.0,0.0,0.0,0.0,0.173174008727074,0.0,174.0,0.182379886507988,10.0833330154419,-0.204267740249634,0.180987775325775,0.0,3.3950617313385,0.0105708846822381,1.5625,0.0,0.0,27.6407585144043,0.0,0.0,25.5875282287598,0.0,284.783992767334,0.0,25.3922176361084,3.83400011062622,0.0,0.0,0.0,1.48307371139526,0.464689671993256,306.250823974609,0.0,9.07924175262451,6.0,58.2765197753906,0.0,-303.913208007812,0.0,0.0,23.7104244232178,-50.6522026062012,3.64273452758789,41.4208488464355,1.15470051765442,6.0,4.97606754302979,0.0,0.348887145519257,90.6973724365234,0.108260042965412,7.01965713500977,0.0,17.9416198730469,0.0,0.0,6.0,69.986946105957,1161.49096679688
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,1.6866,233.878387451172,,0.0,6.0,233.878387451172,0.0,0.0,116.939193725586,12.0,24.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.282414197921753,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.523455679416656,0.0,0.0,0.0,0.0,0.0,0.0,6.82398582085852e-10,0.0,5.40515375137329,36.0,76.4024887084961,0.0370370373129845,,6.0,95.9930114746094,0.0,3.0,0.0,0.0,0.0,15.9988355636597,0.0,0.0,1.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,30.9557991027832,0.0,0.0,3.58496260643005,4.11546468734741,0.0,0.0,167.729370117188,62.1519355773926,10.3586559295654,6.0,6.0,0.0,6.0,0.0,,0.0,,0.0,0.0,1.96953153610229,,0.0,4.16666666666667,0.0,0.0,0.0,,2.22222222222222,0.0,2.26430296897888,1.33333333333333,23.6588001251221,,,-8.76674270629883,6.39342927932739,0.0,12.1500539779663,0.0,0.0,-1.46112382411957,0.0,0.0,0.0,0.0,3.46410155296326,,6.09337520599365,11.8500003814697,2.0,0.125005409121513,1.15470051765442,1.63460409641266,9.1254653930664,0.666666686534882,24.0,4.24264049530029,0.0,,0.38490018248558,3.0,2.02863144874573,0.222222223877907,0.0,2.12132024765015,0.0,0.0,259.056243896484,1.5,,0.0,6.0,0.0,,0.0,,1.06066012382507,26.442,0.75,3.0,4.05732154846191,0.0,,6.0,0.0,0.0,0.0,,0.352536886930466,114.0,0.499992787837982,-0.130632162094116,1.40339994430542,-0.021772027015686,0.0,6.0,0.0,6.0,0.0882962495088577,0.0,0.0,2.02869009971619,2.11999988555908,0.0,2.0,,0.0,0.0,1.68189420723941e-10,6.0,27.0,0.647463142871857,4.16666650772095,-0.211758151650429,0.239916756749153,0.0,2.22222232818604,0.0399861261248589,1.33333337306976,0.0,0.0,14.5607576370239,0.0,0.0,43.451343536377,,72.0659980773926,0.0,16.1008472442627,2.08200001716614,0.0,,0.0,2.68347454071045,0.523446261882782,91.3268814086914,0.0,6.559241771698,0.0,6.0,,-33.8410758972168,0.0,,6.0,-5.64017963409424,0.0,6.0,0.0,,0.0,0.0,0.58770215511322,3.0,0.16666667163372,0.0,0.0,8.17278575897217,0.0,0.0,0.0,0.0,233.878387451172
+InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,0.0,4.8951,1476.658203125,3.0,0.94275861978531,6.0,2230.90649414062,0.096225045621395,0.0,2508.83959960938,36.0,108.0,0.0,0.0,2415.4072265625,5.0,0.0,0.0,0.168144136667252,0.0,0.739954590797424,0.0,1.0,0.00171384727582335,0.0,0.0355513580143452,0.0370370373129845,3.1143274307251,0.0,0.0405692979693413,0.567709624767303,0.156742617487907,0.0,-0.225870013237,0.0,0.0,0.0,0.940787076950073,0.0,0.360833168029785,227.0,43.6815719604492,0.015625,0.0,6.0,515.630493164062,0.0600256361067295,7.0,0.0,0.0,0.428571432828903,36.7857284545898,0.0,0.0,1.0,0.0,0.125847011804581,9.1254653930664,0.0,2.62074136734009,2.22545623779297,0.0,38.7883987426758,0.0,3.36472344398499,5.39231729507446,32.4932403564453,5.0,4.67701101303101,277.932312011719,279.803039550781,9.13712882995605,21.0,6.0,0.0,21.0,0.0,0.0,0.0,0.0,4.0,1.84200847148895,7.29216003417969,0.0,0.25,19.047619047619,0.75,0.355205088853836,0.19047619047619,0.0,6.62993572084481,0.0625,5.48348951339722,3.6734693877551,119.979263305664,0.0,0.0,-120.786827087402,11.2567577362061,3.0,15.9999418258667,3.0,6.0,-14.1611433029175,0.0,0.0,4.0,0.0,12.291130065918,0.0,4.04108572006226,11.8900003433228,6.01626539230347,0.167649865150452,5.69214963912964,1.4938999414444,0.0,3.19214963912964,108.0,16.6961517333984,0.0,0.0,2.43341207504272,9.4074773788452,3.85222506523132,1.56937325000763,0.75,10.0741443634033,0.0,0.61147803068161,512.183044433594,6.56723546981812,0.0,0.308880150318146,0.0,0.0,0.0,0.0,0.0,6.31524085998535,81.082,4.6909294128418,39.0,10.816180229187,0.0,0.0,3.0,2.74658060073853,0.0,1.30857837200165,6.0,0.457357466220856,876.090026855469,0.356153905391693,-0.46043586730957,2.70040011405945,-0.0539818666875362,0.0,21.0,0.0,21.0,0.171808674931526,3.0,0.0,6.02316808700562,1.78999996185303,0.0,6.0,0.0,0.0,137.46,0.0869796052575111,15.0,774.0,0.542642533779144,19.0476188659668,-0.154177993535995,0.546294987201691,1.0,6.62993574142456,0.017839577049017,3.67346930503845,0.0,2.69217324256897,39.2338943481445,0.0,0.0,142.35221862793,0.0,282.146993637085,0.0,143.31037902832,4.47599983215332,0.0,0.0,10.4086446762085,4.67988252639771,0.514475226402283,234.250747680664,2.87174582481384,20.1661052703857,0.0,26.7267780303955,0.0,-235.827453613281,102.419998168945,0.0,24.8193511962891,-27.6485977172852,5.16160917282104,38.3130722045898,3.18048405647278,0.0,9.61419677734375,0.0,0.411715090274811,44.9793281555176,0.136591956019402,15.6609668731689,0.0,65.1381301879883,0.288675129413605,6.0,0.0,58.5458374023438,1226.24194335938
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,2.0,0.6399,231.511245727539,0.0,0.0,0.0,192.682723999023,0.0,2.0,147.21760559082,21.0,22.0,0.0,2.0,100.870391845703,1.0,0.0,0.0,0.0258236769586802,1.0,0.746301293373108,0.0,0.0,-0.00787866022437811,0.0,-0.0044085425324738,0.0,0.0,4.0,-0.000586994865443558,0.557514369487762,0.0,0.0,-3.65888299711514e-05,0.0,0.0,0.0,0.668951213359833,0.0,2.67706251144409,54.0,264.395751953125,0.0,0.0,0.0,282.855895996094,0.0,6.0,0.0,0.0,0.5,32.7088317871094,1.0,0.0,0.869374990463257,0.0,0.364396899938583,0.0,0.0,0.0,0.0,0.0,27.9298000335693,0.0,0.0,3.80735492706299,9.61254119873047,2.0,0.0,322.384460449219,239.733901977539,18.9092922210693,7.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,4.0,0.0,3.30148911476135,0.0,0.0,7.0,1.0,0.0,0.666666666666667,0.0,6.0,0.0,12.0739212036133,6.0,22.0573425292969,0.0,1.0,-16.4024429321289,6.8876428604126,0.0,14.1130790710449,0.0,0.0,-5.24897480010986,49.6862525939941,0.0,4.0,2.0,4.90577745437622,0.0,4.54934692382812,11.9989995956421,2.84933519363403,0.332065880298615,1.6612309217453,1.44088900089264,3.96540641784668,0.924667656421661,22.0,5.5355339050293,0.0,0.0,0.477062076330185,3.41421365737915,0.940939843654633,0.197168782353401,0.0,2.06066012382507,0.0,0.0721687823534012,330.686889648438,1.20710682868958,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.676776707172394,31.7151,0.353553384542465,4.0,7.18983268737793,0.0,0.0,0.0,0.176776692271233,3.0,0.0,0.0,0.152452126145363,358.019989013672,0.130870893597603,-0.113367579877377,-1.81700003147125,-0.0362789556384087,0.0,6.0,0.0,6.0,0.0101735107600689,7.0,0.0,5.57994174957275,1.78999996185303,0.0,5.0,0.0,5.0,38.05,0.0930412784218788,2.0,56.0,0.847547888755798,7.0,-0.375575453042984,0.630259811878204,0.0,6.0,0.0497124791145325,6.0,0.130625024437904,0.0,20.3351020812988,0.0,1.80720400810242,122.62638092041,0.0,88.068998336792,0.0,91.1883392333984,1.12899994850159,0.0,0.0,0.0,7.19258689880371,0.45148491859436,57.988697052002,0.0,13.9848976135254,0.0,7.71997594833374,0.0,-43.1219825744629,38.0499992370605,0.0,6.52617311477661,-13.7995405197144,0.0,5.33237028121948,0.0,0.0,0.0,0.0,0.431889712810516,4.33237028121948,0.189083307981491,0.0,1.0,20.3146286010742,0.0,2.0,0.0,3.33237051963806,256.790191650391
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,1.7762,184.801040649414,0.0,0.0,0.0,111.886520385742,0.0,0.0,42.9221534729004,8.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,0.0,0.653962552547455,0.0,0.0,-0.0165898129343987,0.0,-0.0331796258687973,0.0,0.0,2.0,0.0165898129343987,0.407041698694229,0.0,0.0,0.0,0.0,0.0,0.0,0.400547921657562,0.0,0.281025022268295,14.0,-73.1970825195312,0.0,0.0,0.0,71.3443145751953,0.0,3.0,0.0,0.0,0.333333343267441,27.2199611663818,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,26.6226005554199,0.0,0.0,3.0,2.00627326965332,2.0,0.0,89.167106628418,25.2913513183594,4.19347763061523,4.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,1.0,0.0,3.24288058280945,0.0,0.0,4.0,0.5,0.0,0.333333333333333,0.0,3.0,0.0,40.5910453796387,4.0,40.839672088623,0.0,0.0,-11.5837621688843,8.54524803161621,0.0,78.91943359375,0.0,0.0,-5.79188108444214,0.0,0.0,1.0,0.0,5.34213542938232,0.0,6.54528713226318,11.9989070892334,3.27746033668518,0.157909855246544,1.96396100521088,1.70617508888245,1.0,1.92857146263123,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.789913892745972,0.0,0.0,1.0,0.0,0.0,251.531295776367,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.588,0.0,1.0,2.6099739074707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.645502924919128,37.0200004577637,0.302652031183243,-0.183090403676033,1.80079996585846,-0.0915452018380165,0.0,3.0,0.0,3.0,0.0982715487480164,4.0,0.0,1.41951215267181,1.46000003814697,0.0,2.0,0.0,2.0,0.0,0.153468176722527,0.0,10.0,0.354497075080872,4.0,-0.192232117056847,0.100549526512623,0.0,3.0,0.0166717935353518,4.0,0.0,0.0,12.2871723175049,0.0,0.0,22.428316116333,0.0,183.829998016357,0.0,6.36156606674194,2.41599988937378,0.0,0.0,0.0,1.05479085445404,0.799133241176605,162.364181518555,0.0,6.95282793045044,2.0,90.5161819458008,0.0,-46.0529670715332,0.0,0.0,14.3053512573242,-23.0264835357666,0.0,13.3053512573242,0.0,0.0,0.0,0.0,0.500000059604645,44.2580909729004,0.168603703379631,0.0,0.0,5.06537866592407,0.0,0.0,0.0,0.0,231.67333984375
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,2.1489,177.264175415039,0.0,0.0,0.0,156.362060546875,0.0,0.0,62.833869934082,12.0,16.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0280767232179642,0.0,0.755682706832886,0.0,0.0,-0.0164020527154207,0.0,0.00947097409516573,0.0,0.0,0.0,-0.00710728205740452,0.548615276813507,0.0,0.0,0.0,0.0,0.0,0.0,0.261908501386642,0.0,7.47026538848877,19.0,94.1394577026367,0.0,0.0,0.0,97.4225158691406,0.0,3.0,0.0,1.0,0.333333343267441,19.8722038269043,0.0,0.0,1.0,0.0,0.491586685180664,0.0,0.0,0.0,0.327326834201813,0.0,24.7329006195068,1.0,0.0,3.32192802429199,3.93674826622009,2.0,0.0,219.368942260742,62.0184898376465,7.76459360122681,5.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,3.42509055137634,0.0,0.0,5.0,0.5,0.0,0.0,0.0,2.25,0.0,34.1819496154785,4.0,43.153881072998,0.0,0.0,-12.2001705169678,7.406005859375,0.0,34.9693794250488,1.0,0.0,-4.17226314544678,0.0,0.0,0.0,0.0,4.21124362945557,0.0,5.41268491744995,11.9985990524292,1.94332885742188,0.127557083964348,1.40467715263367,1.40470170974731,0.0,0.654653668403625,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,1.6008392572403,0.0,0.0,1.80209517478943,0.0,0.0,344.598419189453,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.284,0.0,2.0,3.75107359886169,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.363407015800476,101.01000213623,0.426768273115158,-0.102739945054054,1.8507000207901,-0.035135418176651,0.0,4.0,0.0,4.0,0.0883190557360649,5.0,0.0,1.88832592964172,1.78999996185303,0.0,2.0,0.0,3.0,0.0,0.0698222741484642,2.0,18.0,0.636592984199524,5.0,-0.192226141691208,0.179973229765892,0.0,2.25,0.022532295435667,4.0,0.0,0.5,13.8875513076782,0.0,1.0,75.5941925048828,0.0,83.496997833252,0.0,21.3714733123779,1.71300005912781,0.0,0.0,2.0,2.67566657066345,0.522753715515137,125.229476928711,0.0,8.07244873046875,1.0,12.7127532958984,0.0,-35.4040222167969,0.0,0.0,5.95173740386963,-12.1076097488403,0.40824830532074,5.95173740386963,0.40824830532074,1.0,0.0,0.0,0.333332747220993,5.90347480773926,0.290856301784515,0.0,0.0,8.47954654693604,0.0,0.0,0.0,0.0,202.214141845703
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,2.0,3.1124,763.223937988281,0.0,0.0,6.0,894.891662597656,0.0,2.0,816.881103515625,26.0,60.0,0.0,0.0,619.214294433594,0.0,0.0,0.0,0.456876963376999,0.0,0.874796390533447,0.0,0.0,-0.359446406364441,0.0,0.169556260108948,0.0833333358168602,0.0,4.0,-0.0369979292154312,0.574350357055664,0.117851130664349,0.0,0.00108274864032865,0.0,0.0,0.0,1.09180676937103,0.0,3.38551831245422,220.0,61.1136474609375,0.0277777779847383,0.0,6.0,625.334533691406,0.039283711463213,11.0,0.0,0.0,0.454545468091965,54.7569274902344,0.0,0.0,0.93570476770401,0.0,0.280671060085297,0.333333343267441,0.0,0.0,0.368390560150146,0.0,61.850399017334,0.0,0.393802672624588,4.80735492706299,24.8279724121094,2.0,0.464634537696838,278.159729003906,351.253723144531,21.8070812225342,14.0,6.0,0.0,14.0,0.0,0.0,0.0,0.0,6.0,0.235702261328697,3.26019144058228,0.0,0.0,12.0714285714286,0.833333313465118,0.0,0.428571428571429,2.0,7.3125,0.0,4.39625644683838,4.88888888888889,107.482475280762,0.0,0.0,-135.72639465332,8.55247211456299,0.0,34.970157623291,2.0,2.0,-16.3169555664062,31.8393707275391,0.0,6.0,0.0,9.22211170196533,0.0,4.93975114822388,11.9985313415527,5.28674221038818,0.345930427312851,3.1680736541748,1.49159455299377,8.98752880096436,2.02333879470825,60.0,10.2257680892944,7.88308000564575,0.0,1.1988707780838,6.86370325088501,1.36456274986267,0.88565182685852,0.0,5.17120838165283,0.0,0.424509078264236,463.366424560547,3.89817810058594,0.0,0.210511818528175,4.0,0.0,0.0,0.0,0.0,2.79443311691284,57.46,2.31893181800842,15.0,11.9574365615845,0.0,0.0,4.0,1.35105729103088,0.0,0.819035589694977,0.0,0.43829470872879,494.040008544922,0.114118330180645,-0.553468465805054,1.80560004711151,-0.0665376856923103,0.0,14.0,0.0,14.0,0.184729650616646,4.0,0.0,9.50106716156006,2.11999988555908,0.142857149243355,10.0,0.0,0.0,18.46,0.0913077592849731,6.0,367.0,0.56170529127121,12.0714282989502,-0.355424970388412,0.709308564662933,0.0,7.3125,0.0440363995730877,4.88888883590698,0.06429523229599,0.0,31.5655155181885,0.0,0.0,137.746307373047,0.0,223.013994216919,0.0,173.94287109375,0.955999970436096,0.0,0.0,0.0,10.7989931106567,0.473588973283768,217.046081542969,0.0,17.7904834747314,2.0,30.9744453430176,0.0,-274.080810546875,18.4599990844727,0.0,19.2318420410156,-32.9498481750488,0.866025388240814,22.5281562805176,0.40824830532074,2.0,1.14982986450195,0.0,0.44365519285202,20.2318420410156,0.116886273026466,1.43560826778412,0.0,50.9404678344727,0.0,2.0,0.0,17.2318420410156,720.109619140625
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,3.0,1.6347,770.127380371094,0.0,0.201184466481209,6.0,1032.09631347656,0.0,1.0,884.0751953125,23.0,66.0,0.0,1.0,593.815002441406,0.0,0.0,0.0,0.38530245423317,1.0,0.819725036621094,0.0,0.0,-0.269063860177994,0.117851130664349,0.0828628167510033,0.234708055853844,0.0,1.0,0.0217187218368053,0.560462713241577,0.301472395658493,0.365148365497589,-0.0648484751582146,0.0,0.0,0.0,0.869918465614319,0.0294627826660872,3.50350046157837,151.0,128.362335205078,0.0580769516527653,0.0,6.0,536.797241210938,0.061677772551775,7.0,0.0,0.0,0.428571432828903,55.1115570068359,0.0,0.0,0.757984697818756,0.0,0.297167658805847,2.94168281555176,0.0,0.0,0.603998422622681,0.0,51.972900390625,1.0,0.697288453578949,4.70043992996216,19.1844921112061,0.0,0.635595858097076,272.034759521484,351.27490234375,24.3214626312256,13.0,6.0,1.0,14.0,1.0,0.0,1.0,0.0,2.0,0.288611769676208,0.0433888882398605,0.0,0.0,9.55102040816327,0.75,0.0387340895831585,0.142857142857143,2.0,4.02216066481994,0.0,8.20064449310303,1.92,59.7256622314453,0.0,0.0,-77.1229629516602,9.04888343811035,0.0,15.996922492981,1.0,3.0,-12.7996635437012,100.60750579834,0.0,2.0,1.0,7.06467485427856,0.0,5.37238645553589,11.8500003814697,4.01208829879761,0.290669023990631,2.79323816299438,1.46109187602997,3.41278743743896,1.96140730381012,66.0,9.25914859771729,9.72190475463867,0.0,1.23318195343018,6.30886173248291,1.74538421630859,0.724303960800171,0.0,5.40972709655762,0.0,0.392604529857635,315.099670410156,4.77893209457397,0.0,0.21534937620163,3.0,0.0,0.0,0.0,1.0,3.5890052318573,47.7218,2.52724933624268,17.0,9.37021827697754,0.0,0.0,6.0,1.75920295715332,1.0,1.22914946079254,0.0,0.345609664916992,420.029998779297,0.186269327998161,-0.446281254291534,0.208299994468689,-0.0740667805075645,1.0,14.0,0.0,14.0,0.207053765654564,4.0,0.0,6.75491571426392,2.23000001907349,0.5,6.0,0.0,3.0,38.69,0.0928386524319649,8.0,241.0,0.654390335083008,9.55102062225342,-0.38378033041954,0.845005631446838,0.0,4.02216053009033,0.0585062392055988,1.91999995708466,0.242015317082405,0.0,26.6739292144775,0.0,1.41036784648895,113.086807250977,0.0,168.106995582581,0.0,146.02751159668,0.847000002861023,0.0,0.0,1.09204828739166,10.1106071472168,0.494576841592789,143.672424316406,0.0,14.7640695571899,0.0,15.3234071731567,,-185.522323608398,38.689998626709,0.0,15.6604595184326,-30.7900924682617,1.98881256580353,21.7670211791992,0.735702276229858,0.0,2.75419497489929,0.0,0.406052380800247,19.3246440887451,0.163438007235527,3.0659646987915,0.0,38.8109817504883,0.0,3.0,1.0,13.6604595184326,673.000671386719
+InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,12.0,-0.436299999999997,3273.79467773438,0.0,0.8179891705513,6.0,4550.19775390625,0.0,12.0,5012.822265625,69.0,192.0,0.0,6.0,5307.51708984375,1.0,4.0,0.0,1.16181898117065,6.0,0.836396872997284,0.0,0.0,-0.47065606713295,0.078567422926426,-0.299022048711777,0.349918752908707,3.0884165763855,5.0,0.440170526504517,0.395237952470779,0.494111806154251,0.0,-0.359921753406525,0.0,0.0,0.0,2.96167469024658,0.0608580633997917,0.0,845.0,167.672424316406,0.230946183204651,0.0,6.0,3566.06225585938,0.307199597358704,13.0,0.0,5.0,0.307692319154739,117.19261932373,0.0,0.0,0.669502079486847,0.0,0.0887326970696449,19.2144622802734,0.0,0.0,3.1832914352417,0.0,138.330795288086,5.0,3.98633313179016,6.24792766571045,110.558280944824,4.0,4.72932100296021,486.35791015625,2154.396484375,43.3074073791504,38.0,6.0,0.0,40.0,2.0,0.0,0.0,0.0,4.0,1.40929567813873,0.0596336387097836,0.0,0.0,32.51375,0.444444447755814,0.370145112276077,0.1,0.0,15.2908163265306,0.0,2.77970695495605,8.28341855368882,256.555633544922,0.0,0.0,-1136.45227050781,11.9616804122925,0.0,34.969856262207,1.0,1.0,-59.4807968139648,266.065185546875,0.0,4.0,6.0,22.0591220855713,0.0,4.74484443664551,11.8500003814697,12.8881978988647,0.167582467198372,9.91901016235352,1.28663063049316,9.02996730804443,7.32613372802734,192.0,27.9823989868164,25.1398105621338,0.0,4.81914091110229,18.1029930114746,5.67695474624634,3.11802864074707,0.0,16.0511131286621,0.0,1.82232105731964,538.978210449219,13.6519556045532,0.0,1.06005012989044,5.0,0.0,0.0,1.0,6.0,10.9723310470581,131.2098,8.37149620056152,66.0,19.4904651641846,0.0,0.0,5.0,5.23039579391479,9.0,3.71516728401184,1.0,0.395861238241196,3635.13989257812,0.291268318891525,-1.75352764129639,-0.244200006127357,-0.0917779207229614,6.0,40.0,0.0,40.0,0.23073610663414,2.0,2.0,10.8518352508545,2.55999994277954,0.0,12.0,0.0,2.0,191.13,0.151955053210258,6.0,4162.0,0.604138731956482,32.5137481689453,-0.394042313098907,2.67612457275391,0.0,15.2908163070679,0.0537951253354549,8.28341865539551,0.330497950315475,0.0,78.3845825195312,0.0,1.35092091560364,391.539215087891,0.0,541.197987556458,1.31381452083588,1734.38256835938,-0.224000006914139,0.907166600227356,0.0,2.29744696617126,34.8643417358398,0.499193459749222,318.685485839844,0.0,42.9474182128906,2.0,60.6467323303223,0.0,-1411.66589355469,191.130004882812,1.0,48.0561561584473,-73.8852081298828,6.73656511306763,71.5578842163086,2.69691157341003,2.0,10.4795894622803,0.0,0.39219918847084,95.026123046875,0.052032433450222,14.8622303009033,0.0,312.503845214844,0.0,12.0,7.0,97.2655029296875,2794.82080078125
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,1.0,2.9358,909.963134765625,0.0,0.164266422390938,12.0,1179.61767578125,0.0,1.0,1079.26013183594,24.0,64.0,0.0,1.0,752.67529296875,0.0,0.0,0.0,0.0153520172461867,0.0,0.725857973098755,0.0,0.0,-0.00508630322292447,0.0,-0.00231678085401654,0.185395404696465,0.0,0.0,-0.000261752778897062,0.523831725120544,0.190371423959732,0.0,-1.1171975529578e-05,0.0,0.0,0.0,0.930022895336151,0.0,4.45127487182617,151.0,153.280883789062,0.0598527938127518,0.0,12.0,332.83544921875,0.0459639020264149,7.0,0.0,0.0,0.428571432828903,31.4484405517578,0.0,0.0,0.95422774553299,0.0,0.363657981157303,2.38110160827637,0.0,0.0,0.53222930431366,0.0,63.0211982727051,0.0,0.707068979740143,4.70043992996216,19.707103729248,0.0,0.750154256820679,277.077087402344,230.050445556641,19.8699398040771,13.0,12.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,0.238835453987122,1.48571717739105,0.0,0.0,9.55102040816327,0.75,0.0481125228106976,0.0714285714285714,0.0,4.48148148148148,0.0,6.67271089553833,2.26843100189036,49.6265869140625,0.0,0.0,-41.2037620544434,9.94457149505615,0.0,14.003080368042,2.0,3.0,-4.6415114402771,18.3488655090332,0.0,1.0,1.0,7.27350282669067,0.0,6.19622468948364,11.8500003814697,4.27670907974243,0.282386839389801,2.95327591896057,1.23170804977417,12.4071960449219,2.04558372497559,64.0,9.09601211547852,11.3998241424561,0.0,1.3776113986969,6.37700986862183,1.78592371940613,0.885475873947144,0.0,5.32368564605713,0.0,0.359116762876511,382.5244140625,4.43315410614014,0.0,0.194355383515358,9.0,0.0,0.0,0.0,0.0,3.60758376121521,56.2904,2.79330086708069,17.0,9.36046409606934,0.0,0.0,10.0,1.37313032150269,0.0,0.885919213294983,0.0,0.308816283941269,469.010009765625,0.190794363617897,-0.256402730941772,1.21889996528625,-0.0288831945508718,0.0,14.0,0.0,14.0,0.0924354642629623,0.0,0.0,6.64451694488525,2.67000007629395,0.0,6.0,0.0,0.0,26.02,0.0993565022945404,13.0,240.0,0.691183745861053,9.55102062225342,-0.301978379487991,0.573873221874237,0.0,4.48148155212402,0.0495666339993477,2.26843094825745,0.0457722321152687,0.0,29.554723739624,0.0,0.0,111.072799682617,0.0,158.138996124268,0.0,92.221076965332,2.16000008583069,0.0,0.0,0.0,7.96532773971558,0.381510734558105,123.796195983887,0.0,11.3652772903442,0.0,13.3599882125854,0.0,-102.785003662109,26.0200004577637,0.0,14.1661853790283,-11.5785007476807,1.44017744064331,18.3323707580566,0.538451671600342,0.0,2.34362530708313,0.0,0.32636559009552,17.498556137085,0.149490654468536,3.05891346931458,1.0,40.1037788391113,0.0,1.0,0.0,13.498556137085,804.59716796875
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,3.0,5.3212,1632.63549804688,0.0,0.25,6.0,2036.595703125,0.0,1.0,1920.20861816406,50.0,104.0,0.0,0.0,1657.91027832031,2.0,0.0,0.0,0.386446088552475,0.0,0.88454931974411,0.0,0.0,-0.231090471148491,0.117851130664349,0.0437207035720348,0.234708055853844,0.0,9.0,-0.000599027262069285,0.461363345384598,0.310301214456558,0.267261236906052,0.00975646916776896,0.0,0.0,0.0,1.37550711631775,0.0294627826660872,0.683272659778595,535.0,351.639251708984,0.0580769516527653,0.0,6.0,946.146179199219,0.0647992268204689,15.0,0.0,0.0,0.466666668653488,44.4087142944336,0.0,0.0,0.885081768035889,0.0,0.212721720337868,2.40685200691223,0.0,0.0,1.37870669364929,0.0,87.2708969116211,0.0,1.54764199256897,5.45943164825439,67.2443466186523,3.0,1.69841468334198,494.514190673828,734.061279296875,19.6108589172363,22.0,6.0,0.0,23.0,1.0,0.0,0.0,0.0,10.0,0.734216749668121,4.4584321975708,0.0,0.0,18.3402646502836,0.875,0.116078779101372,0.434782608695652,2.0,9.98810939357907,0.0,4.89492321014404,6.20408163265306,91.0669479370117,1.0,0.0,-135.180587768555,11.5755014419556,0.0,31.9720726013184,1.0,3.0,-15.8058853149414,73.2476425170898,0.0,10.0,0.0,14.2652168273926,0.0,5.14809465408325,11.8500003814697,9.23765277862549,0.188381254673004,7.16461944580078,1.2365003824234,14.6993274688721,5.09444665908813,104.0,15.7862462997437,11.2608127593994,0.0,3.43199157714844,10.7027082443237,5.16297626495361,2.28554344177246,0.0,8.87685298919678,0.0,1.4615181684494,564.141540527344,7.08782720565796,0.0,0.975509405136108,3.0,0.0,0.0,6.0,0.0,5.30308437347412,92.2515,3.80213856697083,27.0,15.7367382049561,0.0,0.0,5.0,2.56817173957825,8.0,1.8323472738266,1.0,0.22415654361248,2139.0400390625,0.328084290027618,-0.332739979028702,-2.11150002479553,-0.0389053635299206,0.0,23.0,0.0,23.0,0.206122294068336,13.0,0.0,9.19825458526611,3.0,0.5,14.0,0.0,8.0,54.74,0.0874073803424835,8.0,1326.0,0.775843441486359,18.3402652740479,-0.316761136054993,1.15166890621185,0.0,9.98810958862305,0.0307674799114466,6.20408153533936,0.114918239414692,0.100000001490116,55.6562042236328,0.0,4.49533557891846,315.197998046875,0.0,296.261994361877,0.0,467.882720947266,4.09899997711182,0.0,0.0,1.33920276165009,12.4997482299805,0.36934819817543,142.874954223633,0.0,38.8197975158691,0.0,30.4511604309082,0.0,-212.084854125977,54.7400016784668,0.0,30.2243385314941,-24.7978572845459,2.40871000289917,36.7763748168945,1.00886201858521,0.0,3.17280125617981,0.0,0.40578880906105,32.6642150878906,0.107027642428875,3.85120058059692,0.0,148.304428100586,0.0,3.0,1.0,29.6698150634766,1488.64709472656
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,2.0,1.1594,502.644897460938,0.0,0.16666667163372,6.0,632.385803222656,0.0,2.0,483.969482421875,19.0,42.0,0.0,2.0,168.950820922852,1.0,0.0,0.0,0.0318416431546211,0.0,0.531940639019012,0.0,0.0,-0.00993948988616467,0.0,0.000478020549053326,0.0680413842201233,0.0,0.0,-0.0151079334318638,0.536178410053253,0.20412415266037,0.0,0.0118729267269373,0.0,0.0,0.0,0.0972991585731506,0.0,3.17649531364441,67.0,155.893707275391,0.0240562614053488,0.0,6.0,267.635101318359,0.0518340393900871,5.0,0.25,0.0,0.400000005960464,32.0589828491211,0.0,0.0,0.87960147857666,0.0,0.377007991075516,1.65096366405487,0.0,0.0,0.526780605316162,0.0,42.3373985290527,0.0,0.428561210632324,4.16992521286011,10.8614482879639,1.0,0.475100815296173,244.780792236328,196.338745117188,17.9193248748779,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.323895931243896,0.295500963926315,0.0,0.0,7.11111111111111,0.666666686534882,0.0481125228106976,0.0,0.0,2.72222222222222,0.0,7.97252988815308,1.70414201183432,29.6587619781494,0.0,0.0,-23.7893009185791,8.23973178863525,0.0,14.0092802047729,1.0,3.0,-4.71794986724854,40.1731147766113,0.0,0.0,2.0,5.38675117492676,0.0,5.62202215194702,11.9935121536255,2.81538414955139,0.245858877897263,2.11602544784546,1.16080796718597,1.65096366405487,1.30329406261444,42.0,6.85337114334106,5.85380077362061,0.0,0.658956468105316,4.19837713241577,2.23833036422729,0.423842519521713,0.0,3.87279200553894,0.0,0.117556966841221,293.494750976562,2.86036610603333,0.0,0.0138888889923692,3.0,0.0,0.0,0.0,0.0,1.81676292419434,40.0038,1.33160018920898,10.0,6.89271402359009,0.0,0.0,5.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.26639387011528,289.019989013672,0.324738591909409,-0.213674604892731,-0.543600022792816,-0.042376447468996,0.0,9.0,0.0,9.0,0.0511917434632778,0.0,0.0,4.55708456039429,2.00999999046326,0.0,4.0,0.0,0.0,52.04,0.014116233214736,8.0,84.0,0.733606100082397,7.11111116409302,-0.336456805467606,0.588425695896149,0.0,2.72222232818604,0.0537040792405605,1.70414197444916,0.120398513972759,0.0,21.1879291534424,0.0,1.14471423625946,81.6754837036133,0.0,112.090997695923,0.0,65.5119323730469,0.0130000002682209,0.0,0.0,1.5,5.97910308837891,0.481038510799408,88.887077331543,0.0,9.61207008361816,0.0,9.7199764251709,0.0,-71.2963485717773,52.0400009155273,0.0,9.33237075805664,-14.1396589279175,1.47827804088593,12.664740562439,0.760079681873322,0.0,1.55802857875824,0.0,0.143591016530991,10.8309259414673,0.154730126261711,2.07593297958374,2.0,18.746639251709,0.0,2.0,0.0,4.69235849380493,464.611755371094
+InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,6.0,-0.0698999999999971,3067.08764648438,0.0,2.15856170654297,0.0,4950.5283203125,0.716238915920258,6.0,5953.7763671875,54.0,162.0,0.144337564706802,5.0,5376.9755859375,4.0,0.0,0.0,0.544784069061279,5.0,0.733243823051453,0.599679350852966,1.0,-0.104785472154617,0.821495711803436,-0.146707057952881,1.47153115272522,2.80120301246643,2.0,0.0356549620628357,0.505303263664246,2.99700427055359,0.0,-0.0453006103634834,0.144337564706802,0.0,0.519891500473022,1.96520626544952,0.589479744434357,1.16890454292297,373.0,264.713226318359,0.980714797973633,0.0,0.0,1524.89794921875,1.66323065757751,8.0,0.0,3.0,0.375,74.3684768676758,0.0,0.0,0.650091469287872,0.0,0.148823067545891,9.97220706939697,0.0,13.4982385635376,5.80818510055542,0.0,94.7273025512695,0.0,8.88332939147949,5.70043992996216,55.3293037414551,5.0,12.9763450622559,422.270965576172,1110.53515625,28.9013347625732,26.0,0.0,2.0,29.0,0.0,0.0,0.0,0.0,1.0,2.61490654945374,1.21682965755463,0.0,0.270282059907913,19.3222354340071,0.600000023841858,0.95882749557495,0.0344827586206897,0.0,5.32544378698225,0.32902404665947,4.00520467758179,1.87755102040816,91.3564834594727,0.0,0.0,-240.259429931641,13.2456035614014,0.0,16.0066509246826,2.0,0.0,-26.363151550293,202.887008666992,7.0,1.0,5.0,15.5999813079834,0.0,4.98200368881226,11.9884157180786,9.26879119873047,0.138241812586784,9.41183185577393,1.30303025245667,2.14426136016846,7.8988299369812,162.0,19.447229385376,11.5696105957031,0.0,6.18051719665527,11.8789520263672,4.60199356079102,4.85979270935059,0.0,12.8060855865479,4.99843406677246,3.60707902908325,376.941680908203,12.4038457870483,0.0,2.330322265625,0.0,0.0,0.0,3.0,5.0,9.7453966140747,92.821,8.06282424926758,63.0,13.6151714324951,0.0,0.0,3.0,6.23859453201294,2.0,4.42493104934692,1.0,0.271731495857239,2599.06005859375,0.338004797697067,-0.714629709720612,-1.10309994220734,-0.0784147828817368,5.0,29.0,0.0,29.0,0.269551128149033,1.0,0.0,7.04797172546387,3.0,0.0,7.0,0.0,0.0,118.22,0.144339442253113,4.0,1280.0,0.728268504142761,19.3222351074219,-0.391937434673309,1.91528141498566,4.0,5.32544374465942,0.0498446077108383,1.97025585174561,0.349908530712128,1.15949189662933,58.6822052001953,0.0,3.27918672561646,244.844818115234,0.0,336.213991165161,0.0,643.920104980469,-1.05200004577637,0.0,0.0,8.59029293060303,16.7578220367432,0.392027765512466,157.557723999023,4.977219581604,31.5677967071533,0.0,30.6468143463135,0.0,-414.36279296875,118.220001220703,0.0,30.9925518035889,-45.4671401977539,10.7790355682373,53.6492881774902,3.89808940887451,0.0,17.9260177612305,2.16745042800903,0.405699223279953,72.5191421508789,0.0803022682666779,28.6168689727783,0.0,132.685394287109,0.441747069358826,6.0,5.0,69.8549652099609,2356.39990234375
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,2.8398,650.17529296875,0.0,0.0833333358168602,11.0,835.183166503906,0.0,0.0,681.418579101562,18.0,50.0,0.0,0.0,303.666290283203,0.0,0.0,0.0,0.0,0.0,0.846294403076172,0.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.54245513677597,0.235702261328697,0.0,0.0,0.0,2.0,0.0,1.89990245758054e-08,0.0,2.74217867851257,90.0,57.7286643981934,0.0555555559694767,0.0,11.0,171.894226074219,0.0641500279307365,5.0,0.0,0.0,0.400000005960464,20.503589630127,0.0,0.0,1.0,0.0,0.123182572424412,1.0,0.0,0.0,0.38490018248558,0.0,49.1528015136719,0.0,0.5,4.32192802429199,10.5044765472412,0.0,0.513200223445892,201.952178955078,100.279754638672,12.527322769165,10.0,10.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,3.7939248085022,0.0,0.0,6.69421487603306,0.666666686534882,0.0277777779847383,0.0,0.0,2.93877551020408,0.0,1.64641845226288,1.38271604938272,49.9266738891602,0.0,0.0,-24.7911911010742,8.88276863098145,0.0,12.1501121520996,2.0,0.0,-2.76118969917297,0.0,0.0,0.0,0.0,5.61880207061768,0.0,6.89796876907349,11.8500003814697,3.40470051765442,0.244717419147491,2.34715056419373,1.56556057929993,11.6786317825317,1.65868926048279,50.0,6.81155490875244,8.59655952453613,0.0,1.13290584087372,4.96632671356201,2.32819414138794,0.756600141525269,0.0,4.08907318115234,0.0,0.303561210632324,346.175689697266,3.46632647514343,0.0,0.153877794742584,8.0,0.0,0.0,0.0,0.0,2.85758924484253,43.948,2.31649661064148,12.0,6.8400502204895,0.0,0.0,8.0,1.14011943340302,0.0,0.70412415266037,0.0,0.416619420051575,271.0,0.340376764535904,-0.206873208284378,1.94780004024506,-0.0230410937219858,0.0,11.0,0.0,11.0,0.115228086709976,0.0,0.0,4.51185607910156,2.55999994277954,0.0,4.0,0.0,0.0,0.0,2.77761480482752e-09,10.0,109.0,0.583380579948425,6.69421482086182,-0.18704180419445,0.289678782224655,0.0,2.93877553939819,0.036187756806612,1.38271605968475,0.0,0.0,22.9343433380127,0.0,0.0,69.9109344482422,0.0,120.109996795654,0.0,34.714412689209,3.22399997711182,0.0,0.0,0.0,4.33665466308594,0.537092626094818,144.223510742188,0.0,8.74565601348877,0.0,10.0,0.0,-71.6144714355469,0.0,0.0,11.0,-7.97626686096191,0.942809045314789,14.0,0.333333343267441,0.0,1.5,0.0,0.486012816429138,12.0,0.125589475035667,1.88561809062958,0.0,17.3445262908936,0.0,0.0,0.0,6.0,575.871765136719
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,2.0,3.2018,1627.68225097656,1.0,0.627484321594238,12.0,2438.22290039062,0.0,2.0,2680.447265625,29.0,110.0,0.0,0.0,2227.60888671875,1.0,0.0,0.0,0.309093177318573,0.0,0.733690202236176,0.0,0.0,-0.0666496306657791,0.0,0.0117470845580101,0.175925925374031,1.31556057929993,0.0,-0.0187786258757114,0.553902566432953,0.422030478715897,0.0,-0.213257566094398,0.0,0.0,0.0,0.362827092409134,0.0,0.427533090114594,267.0,45.9407768249512,0.0642361119389534,0.0,12.0,659.492797851562,0.12639494240284,8.0,0.0,2.0,0.5,54.0405387878418,0.0,0.0,0.872407793998718,0.0,0.236823976039886,13.8563365936279,0.0,0.0,1.39562058448792,0.0,19.0799007415771,0.0,2.01969695091248,5.32192802429199,31.949146270752,1.0,2.57593584060669,294.495849609375,357.642150878906,19.0142440795898,20.0,12.0,0.0,22.0,0.0,0.0,0.0,0.0,1.0,0.618575513362885,0.00459684012457728,0.0,0.0,14.9173553719008,1.0,0.151394695043564,0.0454545454545455,0.0,5.65289256198347,0.0,9.55692577362061,2.390625,134.978057861328,0.0,0.0,-163.920288085938,10.7168750762939,1.0,15.9979314804077,5.0,6.0,-19.0210609436035,69.2890777587891,0.0,1.0,0.0,10.5443086624146,0.0,4.09287118911743,11.8500003814697,5.98503732681274,0.309450775384903,4.61456966400146,1.40796947479248,5.15518665313721,3.45024061203003,110.0,14.438793182373,15.9953508377075,0.0,2.50855207443237,9.51974487304688,2.88152194023132,1.74504494667053,0.0,8.94760608673096,0.0,0.994504392147064,473.761840820312,7.82905960083008,0.0,0.587092876434326,6.0,0.0,0.0,0.0,0.0,7.05717468261719,73.308,5.87548542022705,39.0,12.7697277069092,0.0,0.0,9.0,3.91169095039368,0.0,2.71424865722656,4.0,0.457701236009598,581.049987792969,0.225652575492859,-0.555842339992523,0.0678000003099442,-0.0644991025328636,0.0,22.0,0.0,22.0,0.228846684098244,2.0,0.0,9.52537822723389,2.55999994277954,0.0,7.0,0.0,0.0,79.96,0.0284130647778511,19.0,691.0,0.542298793792725,14.9173555374146,-0.298709064722061,0.658579409122467,0.0,5.65289258956909,0.0350137427449226,2.390625,0.127592235803604,0.0,36.7091369628906,0.0,1.22054314613342,159.926239013672,0.0,258.167993545532,0.0,194.217895507812,3.65100002288818,0.0,0.0,2.41710042953491,10.3257026672363,0.507135510444641,248.555068969727,0.0,13.0108633041382,0.0,23.4578647613525,0.0,-301.850677490234,68.2799987792969,0.0,23.9373016357422,-35.026294708252,4.21336126327515,36.0993919372559,1.58440625667572,0.0,7.70416402816772,0.0,0.346931368112564,43.649845123291,0.161840945482254,12.2583503723145,0.0,54.6776008605957,0.0,4.0,0.0,45.0296783447266,1326.71350097656
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,1.3584,94.182228088379,0.0,0.0,0.0,58.7082901000977,0.0,0.0,24.290111541748,10.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.489666193723679,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.546173214912415,0.0,0.0,0.0,0.0,0.0,0.0,0.0533311441540718,0.0,4.86492729187012,14.0,81.7213973999023,0.0,0.0,0.0,86.3156661987305,0.0,3.0,0.0,0.0,0.333333343267441,17.102481842041,0.0,0.0,1.0,0.0,0.293559193611145,0.0,0.0,0.0,0.0,0.0,20.2943992614746,2.0,0.0,3.0,2.73878049850464,0.0,0.0,169.211547851562,56.8971977233887,9.49175930023193,4.0,0.0,2.0,3.0,0.0,0.0,2.0,0.0,1.0,0.0,2.00222492218018,0.0,0.0,4.0,0.5,0.0,0.333333333333333,0.0,3.0,0.0,6.96095895767212,4.0,22.458869934082,0.0,0.0,-7.55177068710327,5.9972972869873,0.0,12.2100191116333,0.0,0.0,-1.9536851644516,0.0,0.0,1.0,0.0,2.56891417503357,0.0,4.8872218132019,11.789999961853,1.14982986450195,0.261861324310303,0.471404522657394,1.51646769046783,1.0,0.16666667163372,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,1.06371819972992,0.0,0.0,1.0,0.0,0.0,256.701690673828,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.394,0.0,1.0,3.51806354522705,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.34082418680191,69.0,0.302358984947205,-0.114601768553257,1.41499996185303,-0.0296481158584356,0.0,3.0,0.0,3.0,0.12646709382534,4.0,0.0,2.40101432800293,1.89999997615814,0.0,2.0,0.0,4.0,0.0,0.0151592334732413,4.0,10.0,0.65917581319809,4.0,-0.294572412967682,0.221647158265114,0.0,3.0,0.036975834518671,4.0,0.0,0.333333343267441,11.0407581329346,0.0,2.82842707633972,43.4368896484375,0.0,48.0439987182617,0.0,14.6056079864502,1.9559999704361,0.0,0.0,0.0,2.4365508556366,0.522187173366547,87.4901504516602,0.0,6.559241771698,0.0,4.0,0.0,-29.4184684753418,0.0,0.0,3.0,-7.61072158813477,0.0,2.0,0.0,0.0,0.0,0.0,0.448107242584229,1.0,0.181896656751633,0.0,0.0,6.39305210113525,0.0,0.0,0.0,0.0,119.528099060059
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,3.0,4.3374,1477.47668457031,0.0,0.576132595539093,12.0,1996.11413574219,0.144337564706802,2.0,1908.12280273438,38.0,106.0,0.0,0.0,1540.85986328125,3.0,0.0,0.0,0.454747587442398,0.0,0.953983008861542,0.0,0.0,-0.245654344558716,0.0,-0.0653489530086517,0.16666667163372,0.0,0.0,0.163060948252678,0.537234485149384,0.23848395049572,0.81649661064148,-0.078241765499115,0.0,0.0,0.0,1.4884774684906,0.0,0.0376733429729939,426.0,148.730316162109,0.0555555559694767,0.0,12.0,866.059020996094,0.0706150457262993,13.0,0.0,1.0,0.461538463830948,42.7673988342285,0.0,0.0,0.933448255062103,0.0,0.223976761102676,2.45254445075989,0.0,1.42066359519958,1.43263149261475,0.0,90.8908004760742,1.0,1.59116077423096,5.39231729507446,55.9734497070312,2.0,1.47534155845642,368.908508300781,542.359069824219,18.3384113311768,21.0,12.0,0.0,22.0,0.0,0.0,0.0,0.0,5.0,1.12360525131226,7.77684783935547,0.0,0.102062076330185,17.3553719008264,0.857142865657806,0.103465132415295,0.227272727272727,2.0,7.51300728407908,0.0170103460550308,1.21193480491638,4.73338203067933,129.704055786133,0.0,0.0,-190.687316894531,9.79938983917236,0.0,34.9688529968262,2.0,4.0,-14.3907918930054,39.2047348022461,1.0,5.0,0.0,12.9774408340454,0.0,4.57387161254883,11.8500003814697,6.93442583084106,0.338077902793884,5.57166004180908,1.29557704925537,9.90748405456543,3.33383083343506,106.0,15.4578189849854,14.4015293121338,0.0,2.06583952903748,9.9198522567749,2.31457352638245,1.28309404850006,0.0,9.30275917053223,1.57125854492188,0.685382962226868,549.882019042969,7.37979888916016,0.0,0.392142742872238,8.0,0.0,0.0,0.0,0.0,5.11881542205811,83.611,3.89253330230713,31.0,17.6151885986328,0.0,0.0,10.0,2.48553776741028,0.0,1.7287585735321,1.0,0.37376195192337,1101.0400390625,0.13139645755291,-0.549494504928589,2.78870010375977,-0.0414692535996437,0.0,22.0,0.0,22.0,0.293601423501968,8.0,0.0,13.8121376037598,2.89000010490417,0.333333343267441,12.0,0.0,3.0,35.53,0.0844996646046638,13.0,1040.0,0.62623804807663,17.3553714752197,-0.329419136047363,0.920677840709686,1.0,7.51300716400146,0.031130239367485,4.73338222503662,0.0665517225861549,0.94494080543518,45.841480255127,0.0,3.53533577919006,217.319107055664,0.0,287.636992454529,0.0,319.496551513672,2.96399998664856,0.0,0.0,2.88494110107422,10.8029146194458,0.339116960763931,220.178207397461,2.0800838470459,23.7945194244385,1.0,31.0361614227295,0.0,-323.699920654297,35.5299987792969,0.0,25.6121978759766,-24.4289875030518,4.12805366516113,38.0025863647461,2.08073353767395,1.0,5.11439657211304,0.0,0.419225573539734,38.7770576477051,0.199655324220657,5.82603883743286,0.0,121.17407989502,0.20412415266037,3.0,0.0,28.2801055908203,1299.17041015625
+InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,6.0,2.73910000000001,3679.90502929688,0.0,1.97892928123474,0.0,5937.46240234375,0.525080382823944,6.0,6675.01123046875,77.0,192.0,0.0,5.0,5943.384765625,5.0,0.0,0.0,0.507839798927307,5.0,0.807186305522919,0.0,2.0,-0.124755285680294,0.0721687823534012,-0.105167910456657,0.407764822244644,1.944580078125,8.0,0.0957601815462112,0.491904228925705,1.14778995513916,0.0,-0.180048167705536,0.0,0.0,0.0,1.96844530105591,0.0721687823534012,1.24086129665375,788.0,421.835083007812,0.341478914022446,0.0,0.0,2200.22778320312,0.815297961235046,15.0,0.0,2.0,0.466666668653488,85.5772857666016,0.0,0.0,0.725836575031281,0.0,0.13845020532608,9.78886222839355,0.0,9.8327703475952,7.30545854568481,0.0,124.11319732666,0.0,11.6532392501831,6.04439401626587,106.965484619141,5.0,16.2653503417969,598.945434570312,1698.09484863281,34.4537544250488,33.0,0.0,1.0,36.0,0.0,0.0,0.0,0.0,5.0,3.49788618087769,0.57623279094696,0.0,0.417555570602417,26.0740740740741,0.875,1.19770908355713,0.138888888888889,0.0,8.54222222222222,0.296267241239548,0.14194455742836,4.08163265306122,137.447540283203,0.0,0.0,-389.683166503906,13.0476455688477,0.0,15.9999551773071,1.0,0.0,-39.6747131347656,212.76611328125,6.0,5.0,5.0,20.9199733734131,0.0,5.33646059036255,11.8900003433228,12.8877143859863,0.207371592521667,12.926718711853,1.4411735534668,8.28097629547119,10.4827661514282,192.0,24.5601139068604,22.0230903625488,0.0,8.28645133972168,15.1383180618286,5.84652519226074,6.34908819198608,0.0,16.3871917724609,10.1600275039673,4.70547866821289,563.289733886719,13.6240634918213,0.0,3.23337483406067,0.0,0.0,0.0,8.0,5.0,10.8622388839722,125.142,9.31106758117676,70.0,20.0295925140381,0.0,0.0,2.0,6.9972562789917,11.0,4.89177417755127,1.0,0.228218600153923,5344.06005859375,0.291894376277924,-0.647031962871552,-0.759100019931793,-0.0658760964870453,5.0,36.0,0.0,36.0,0.159445747733116,10.0,0.0,12.2146224975586,3.76999998092651,0.0,14.0,0.0,7.0,118.22,0.0982768461108208,4.0,2984.0,0.771781384944916,26.0740737915039,-0.393155246973038,2.1881091594696,4.0,8.54222202301025,0.0443959720432758,4.08163261413574,0.274163395166397,1.54697179794312,81.6708908081055,0.0,8.49854850769043,464.815124511719,0.0,420.290988922119,0.0,1317.81640625,1.95899999141693,0.0,0.0,8.1234359741211,26.7380352020264,0.509067237377167,177.110382080078,4.80323028564453,49.0591087341309,0.0,37.6468124389648,0.0,-502.132904052734,118.220001220703,0.0,37.9925537109375,-51.1235313415527,10.694429397583,64.649284362793,5.11469078063965,0.0,17.2132587432861,1.44903707504272,0.440202116966248,76.420036315918,0.0744908526539803,27.0625972747803,0.0,267.56787109375,0.675528645515442,6.0,7.0,70.977653503418,2936.02026367188
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,3.0,2.2471,928.041931152344,1.0,0.25,10.0,1258.33752441406,0.0,2.0,872.698608398438,21.0,72.0,0.0,2.0,741.372985839844,0.0,0.0,0.0,0.354995012283325,2.0,,0.0,0.0,-0.179683208465576,0.235702261328697,-0.0371492840349674,0.321975260972977,0.5,1.0,0.132507562637329,,0.435857951641083,0.666666686534882,-0.112590871751308,0.0,0.0,0.0,,0.159020692110062,,181.0,,0.159856364130974,0.0,5.0,,0.137766435742378,8.0,0.0,1.0,0.5,,0.5,0.142857149243355,,0.0,,2.52506470680237,0.0,0.0,0.765248000621796,0.0,29.1082000732422,0.0,1.03887152671814,4.80735492706299,,2.0,0.891359627246857,,,,14.0,5.0,0.0,15.0,2.0,0.0,0.0,0.0,2.0,0.413168996572495,0.154370412230492,0.0,0.0,10.5155555555556,1.0,0.0328403674066067,0.133333333333333,0.0,4.24489795918367,0.0,,2.34319526627219,,0.0,1.0,,9.9207592010498,1.0,31.9720726013184,0.0,2.0,,,0.0,2.0,2.0,7.83586072921753,1.0,3.41176962852478,11.9989995956421,4.8716835975647,,3.80042028427124,,1.31037068367004,2.74217414855957,72.0,10.1293916702271,5.69378614425659,1.0,1.9956511259079,6.66470384597778,,1.02717709541321,0.0,6.25553274154663,0.0,0.581731975078583,,4.85859775543213,0.0,0.307600766420364,2.0,0.0,1.0,0.0,0.0,3.76564860343933,51.0484,2.46063017845154,16.0,,0.0,0.0,0.0,1.74958980083466,4.0,0.952015101909637,2.0,,302.070007324219,,,0.392899990081787,,0.0,15.0,0.0,15.0,0.277895539999008,2.0,0.0,,1.46000003814697,0.0,7.0,0.0,0.0,126.84,,8.0,310.0,,10.5155553817749,-0.333191871643066,,0.0,4.24489784240723,,2.34319519996643,,0.0,25.5935516357422,0.0,0.0,,0.0,206.161997795105,0.0,,1.60199999809265,0.200000002980232,0.0,0.0,,,,0.0,13.7644491195679,0.0,23.5311241149902,0.0,,,0.0,20.775426864624,,2.28916168212891,30.74365234375,1.12200844287872,0.0,2.90863704681396,0.0,,21.5993919372559,,3.23302745819092,0.0,,0.0,3.0,1.0,20.5513858795166,801.843811035156
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,3.0,2.0432,1251.40393066406,0.0,0.0833333358168602,6.0,1534.23889160156,0.0,3.0,1555.71618652344,38.0,84.0,0.0,0.0,1372.50964355469,0.0,0.0,1.0,0.373131155967712,1.0,0.825741112232208,0.0,0.0,-0.168569728732109,0.0,-0.0904469639062881,0.0833333358168602,0.5,7.0,0.125722497701645,0.60294896364212,0.107038088142872,0.0,-0.0274673625826836,0.0,0.0,0.0,0.773686528205872,0.0,4.87021493911743,343.0,82.9393615722656,0.0277777779847383,0.0,6.0,935.382080078125,0.0320644564926624,12.0,0.0,1.0,0.5,79.1849899291992,0.0,0.0,0.751940965652466,0.0,0.216754674911499,0.685006737709045,0.0,0.0,0.743748545646667,0.0,81.5868988037109,1.0,1.05117642879486,5.24792766571045,47.8892364501953,4.0,1.15451741218567,347.254516601562,531.117980957031,27.1506729125977,19.0,6.0,0.0,19.0,0.0,0.0,0.0,0.0,9.0,0.36873984336853,3.52913784980774,0.0,0.0,17.0526315789474,1.0,0.0372678004205227,0.473684210526316,0.0,9.8336483931947,0.0,10.6297807693481,6.81656804733728,161.647109985352,0.0,0.0,-247.235656738281,10.3081569671631,0.0,34.970157623291,1.0,2.0,-31.8226089477539,151.705368041992,0.0,9.0,1.0,12.329610824585,0.0,3.77535319328308,11.9985179901123,7.41583490371704,0.363438963890076,5.03468084335327,1.57925724983215,15.6577882766724,3.20450973510742,84.0,14.0875759124756,10.6466913223267,0.0,2.29928851127625,9.16823387145996,2.42676877975464,1.51010203361511,0.0,7.44298601150513,0.0,0.877377927303314,459.8642578125,5.2708568572998,0.0,0.436116397380829,4.0,0.0,0.0,0.0,1.0,4.12040996551514,78.7265,3.07757043838501,23.0,17.5770587921143,0.0,0.0,5.0,2.05220913887024,3.0,1.27523279190063,1.0,0.432191401720047,1102.05004882812,0.138064563274384,-0.661027073860168,1.87860000133514,-0.0850832238793373,0.0,19.0,0.0,19.0,0.258930623531342,7.0,0.0,14.3766031265259,2.45000004768372,0.0,11.0,0.0,4.0,43.37,0.0440168380737305,7.0,846.0,0.567808628082275,17.0526313781738,-0.331600069999695,0.868450582027435,0.0,9.83364868164062,0.044395063072443,6.81656789779663,0.248059034347534,0.0,44.3730659484863,0.0,0.0,212.370315551758,0.0,285.064992904663,0.0,324.815643310547,3.21099996566772,0.0,0.0,0.0,16.6045265197754,0.488723665475845,264.315155029297,0.0,24.5489330291748,2.0,36.3344345092773,0.0,-404.264099121094,40.5400009155273,1.0,24.0662136077881,-52.0343170166016,1.66449689865112,29.0068683624268,0.945705771446228,2.0,2.31749081611633,0.0,0.487584680318832,28.8810997009277,0.169248566031456,2.72201633453369,0.0,92.4592056274414,0.0,2.0,0.0,30.6373195648193,1153.22277832031
+InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,3.0,3.1246,816.767700195312,1.0,0.20412415266037,6.0,1059.64514160156,0.0,2.0,1036.65515136719,28.0,74.0,0.0,1.0,878.486267089844,2.0,1.0,0.0,0.342639356851578,1.0,0.826525628566742,0.0,0.0,-0.128971055150032,0.0,-0.0384424291551113,0.0680413842201233,0.650697648525238,1.0,-0.0667934566736221,0.508072257041931,0.135508760809898,0.622369885444641,0.0453846454620361,0.0,0.0,0.0,0.433209031820297,0.0,2.02046179771423,208.0,114.67700958252,0.0240562614053488,0.0,6.0,708.249572753906,0.0313375033438206,9.0,0.0,1.0,0.444444447755814,46.9409141540527,0.0,0.0,0.883437693119049,0.0,0.272296249866486,2.40685200691223,0.0,0.0,0.492379188537598,0.0,28.3962001800537,1.0,0.641410350799561,5.0,29.4223709106445,3.0,0.648192048072815,334.27783203125,427.444030761719,16.0889186859131,16.0,6.0,0.0,16.0,0.0,0.0,0.0,0.0,4.0,0.335278689861298,0.00644809007644653,0.0,0.0,14.0625,0.800000011920929,0.0259728021919727,0.25,1.0,6.66666666666667,0.0,8.35179901123047,4.42361111111111,121.632202148438,0.0,0.0,-155.532180786133,8.71534633636475,1.0,16.0169982910156,0.0,3.0,-17.0882606506348,64.5613784790039,0.0,4.0,1.0,9.00554370880127,0.0,3.77548861503601,11.9989995956421,4.6975154876709,0.374283373355865,3.0011670589447,1.17987644672394,2.33481526374817,1.72996127605438,74.0,12.1293916702271,7.18844223022461,0.0,1.18237721920013,7.54091262817383,1.96544504165649,0.714371144771576,0.0,6.76525354385376,0.0,0.336849838495255,489.317260742188,4.47721195220947,0.0,0.178174614906311,3.0,0.0,0.0,0.0,1.0,3.78550004959106,61.8308,2.85757112503052,21.0,14.3098850250244,0.0,0.0,6.0,1.7507758140564,0.0,1.23978161811829,2.0,0.396478205919266,544.059997558594,0.137348771095276,-0.506980240345001,0.0803000032901764,-0.0557017214596272,1.0,16.0,0.0,16.0,0.191392838954926,4.0,0.0,11.9112310409546,1.89999997615814,0.0,8.0,0.0,2.0,87.64,0.0302734114229679,13.0,454.0,0.603521764278412,14.0625,-0.368425965309143,0.771728694438934,0.0,6.66666650772095,0.0290477313101292,4.42361116409302,0.116562321782112,0.111111111938953,31.0095157623291,0.0,2.00593781471252,185.149353027344,0.0,212.119995117188,0.0,236.75212097168,2.49499988555908,0.25,0.0,2.05947661399841,8.91130828857422,0.34502175450325,219.600814819336,0.0,17.6104831695557,0.0,19.8178520202637,0.0,-280.805511474609,75.9599990844727,0.0,18.6017646789551,-30.8519954681396,2.03685593605042,25.1514129638672,1.24845516681671,0.0,3.16421484947205,0.0,0.326782375574112,24.5428504943848,0.17135551571846,4.14788961410522,0.0,53.8740577697754,0.0,5.0,0.0,25.7321262359619,733.832153320312
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,2.0,3.7098,1156.97143554688,0.0,0.117851130664349,6.0,1535.26586914062,0.0,2.0,1379.13293457031,27.0,78.0,0.0,1.0,1160.30908203125,2.0,1.0,0.0,0.209290400147438,1.0,0.594486236572266,0.0,0.0,-0.116025291383266,0.0,0.0543715469539165,0.0680413842201233,0.0,0.0,-0.0209574215114117,0.515207767486572,0.175366476178169,0.0,-0.108340352773666,0.0,0.0,0.0,1.55315864086151,0.0,3.80239319801331,200.0,-23.76051902771,0.0240562614053488,0.0,6.0,556.814575195312,0.0665826052427292,8.0,0.0,1.0,0.5,52.9384956359863,0.0,0.0,0.869277894496918,0.0,0.296468198299408,2.94168281555176,1.0,1.14297616481781,1.11561226844788,0.0,69.1766967773438,1.0,1.39513182640076,5.0,25.122444152832,2.0,1.32307195663452,227.729736328125,264.603393554688,16.1323051452637,16.0,6.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,1.20851135253906,10.3851509094238,0.0,0.111803397536278,14.0625,1.0,0.0166666675359011,0.125,0.0,5.55765595463138,0.0,10.09792137146,4.42361111111111,120.519157409668,0.0,0.0,-140.033432006836,10.1191663742065,0.0,34.970157623291,1.0,3.0,-17.6382617950439,62.6446342468262,1.0,2.0,1.0,10.4716148376465,0.0,5.05009889602661,11.9985237121582,5.32543992996216,0.218577459454536,4.66975975036621,1.20173704624176,1.79389321804047,2.29582524299622,78.0,12.3449354171753,7.49349641799927,0.0,1.57055389881134,7.33733558654785,2.07367491722107,0.820127427577972,0.0,7.37670469284058,1.27788615226746,0.425801187753677,416.575347900391,4.85138034820557,0.0,0.22048357129097,3.0,1.0,0.0,0.0,1.0,3.65645432472229,68.5398,2.47248840332031,21.0,9.6656265258789,1.0,0.0,5.0,1.29035663604736,0.0,0.875813364982605,0.0,0.524790823459625,489.040008544922,0.214541181921959,-0.609764158725739,3.22259998321533,-0.0768043696880341,1.0,16.0,1.0,16.0,0.169000819325447,8.0,0.0,6.03879308700562,2.33999991416931,0.0,7.0,0.0,4.0,32.59,0.160688877105713,9.0,448.0,0.475209176540375,14.0625,-0.344522178173065,0.552154302597046,1.0,5.55765581130981,0.033663671463728,4.42361116409302,0.13072207570076,1.14471423625946,34.716724395752,0.0,2.81981444358826,109.132637023926,0.0,245.04399394989,0.0,126.803230285645,2.78099989891052,0.0,0.0,2.45847105979919,7.73092269897461,0.371570944786072,251.490249633789,2.38110160827637,14.1852769851685,2.0,32.5599632263184,0.0,-292.211181640625,32.5900001525879,0.0,20.5679378509521,-36.8061904907227,2.94117164611816,32.357250213623,2.18682599067688,2.0,4.09966707229614,0.0,0.314958333969116,30.3017807006836,0.188881888985634,5.01118803024292,0.0,54.237491607666,0.25,2.0,0.0,36.5125350952148,1033.68347167969
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,4.0,2.4918,1001.50677490234,0.0,0.117851130664349,12.0,1271.64916992188,0.0,5.0,1126.97546386719,31.0,78.0,0.0,3.0,779.963806152344,0.0,2.0,0.0,0.208152368664742,2.0,0.83523541688919,0.0,0.0,-0.0563267841935158,0.0,-0.0625165328383446,0.170103460550308,0.0,2.0,-0.0144907310605049,0.552019000053406,0.256364077329636,0.0,0.0242915917187929,0.0,0.0,0.0,0.895008087158203,0.0,5.15374565124512,261.0,198.255828857422,0.0737416818737984,0.0,6.0,727.452453613281,0.0778678804636002,10.0,0.25,1.0,0.5,51.6293411254883,1.78549027442932,0.0,0.876565873622894,0.0,0.212946712970734,2.18224716186523,0.0,0.0,0.627356469631195,0.0,57.1469993591309,1.0,0.695948123931885,5.0,34.2073287963867,1.0,0.71141517162323,346.087738037109,509.723358154297,27.9889888763428,16.0,6.0,0.0,17.0,1.0,0.0,0.0,0.0,2.0,0.36455824971199,0.306251555681229,0.0,0.0,12.4567474048443,1.0,0.0304290316998959,0.117647058823529,0.0,6.07438016528926,0.0,3.86342787742615,3.76923076923077,73.0170745849609,0.0,1.0,-107.540672302246,9.29199504852295,0.0,14.0094022750854,0.0,1.0,-11.6764345169067,60.9665336608887,0.0,2.0,3.0,8.92744255065918,0.0,5.40272903442383,11.994402885437,5.30963277816772,0.329349189996719,3.80571627616882,1.41004157066345,6.93297576904297,2.52325201034546,78.0,11.3804693222046,7.89757919311523,1.0,1.60636961460114,7.75402021408081,2.18709993362427,1.03550899028778,0.0,6.73697376251221,0.0,0.420228838920593,432.953094482422,5.2795991897583,0.0,0.175596728920937,5.0,0.0,0.0,0.0,0.0,4.08253812789917,61.6778,3.06923675537109,20.0,13.5456790924072,0.0,0.0,6.0,1.78118598461151,3.0,0.973315417766571,0.0,0.299303561449051,784.049987792969,0.161461070179939,-0.440818876028061,-0.553399980068207,-0.0478627569973469,0.0,17.0,0.0,17.0,0.112328507006168,2.0,0.0,10.4635715484619,2.11999988555908,0.0,9.0,0.0,0.0,90.38,0.0660733282566071,8.0,485.0,0.700696468353271,12.4567470550537,-0.313738375902176,1.03199648857117,0.0,6.07438039779663,0.0566670894622803,3.76923084259033,0.123434118926525,0.0,34.8618965148926,0.0,0.0,170.939529418945,0.0,202.155996322632,1.31037068367004,251.762359619141,1.38499999046326,0.0,0.0,0.0,13.8243103027344,0.512589752674103,147.831893920898,0.0,17.7181053161621,0.0,17.7999401092529,0.0,-217.729095458984,,0.0,18.3570995330811,-23.6403541564941,1.79343962669373,24.3818283081055,0.89516818523407,0.0,2.44252419471741,0.0,0.345432817935944,22.7141990661621,0.127654105424881,2.95225691795349,1.0,68.2351608276367,0.0,4.0,2.0,16.2432613372803,899.238098144531
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,3.0,-1.0517,103.590843200684,0.0,0.0,0.0,90.324577331543,0.0,3.0,32.3028564453125,11.0,16.0,0.0,1.0,0.0,1.0,0.0,0.0,0.195165738463402,0.0,0.91855525970459,0.0,0.0,-0.13063557446003,0.0,0.0570457205176353,0.0,0.0,0.0,-0.023993007838726,0.670615196228027,0.0,0.0,0.0,0.0,0.0,0.0,0.264892220497131,0.0,11.956883430481,19.0,169.467727661133,0.0,0.0,0.0,228.546630859375,0.0,3.0,0.0,0.0,0.333333343267441,42.3590545654297,0.0,1.0,0.65677809715271,0.0,0.384911775588989,0.0,0.0,0.0,0.0608580633997917,0.0,19.7747001647949,0.0,0.0,3.32192802429199,3.14703345298767,0.0,0.0,240.029296875,176.624282836914,23.4257907867432,5.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0,0.149071201682091,1.43256962299347,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,17.6485786437988,4.0,21.9157752990723,0.0,0.0,-16.1266078948975,6.00500297546387,0.0,16.0059242248535,0.0,0.0,-5.8804988861084,106.601585388184,0.0,1.0,1.0,3.01016235351562,0.0,3.32037377357483,11.9889097213745,1.19931364059448,0.14732925593853,0.770878255367279,1.5301765203476,0.0,0.166267320513725,16.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,1.31148397922516,0.0,0.0,1.80209517478943,0.0,0.0,203.989273071289,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0144,0.0,2.0,3.35236835479736,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.227184921503067,80.0299987792969,0.391211211681366,-0.167172819375992,-1.19690001010895,-0.0609588585793972,0.0,4.0,0.0,4.0,0.280659526586533,5.0,0.0,1.77599203586578,1.35000002384186,0.0,2.0,0.0,0.0,46.33,0.0790164470672607,4.0,18.0,0.772815048694611,5.0,-0.361449480056763,0.568671822547913,0.0,2.25,0.0754233077168465,4.0,0.34322190284729,0.0,10.5227575302124,0.0,0.5,74.5509033203125,0.0,68.0349988937378,0.0,54.8578872680664,-1.62999999523163,0.0,0.0,0.0,7.27583646774292,0.52996438741684,70.5615615844727,0.0,7.51724195480347,0.0,6.49444532394409,0.0,-51.9223480224609,46.3300018310547,1.0,5.02445030212402,-18.9332637786865,0.40824830532074,4.88583660125732,0.40824830532074,0.0,0.0,0.0,0.329596936702728,2.88555788993835,0.275110989809036,0.0,1.0,7.11638498306274,0.0,3.0,0.0,0.0,117.620849609375
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,2.0,1.7623,437.847290039062,0.0,0.0,0.0,433.594543457031,0.0,2.0,374.223999023438,30.0,36.0,0.0,1.0,307.020416259766,2.0,0.0,0.0,0.053813599050045,0.0,0.862501442432404,0.0,0.0,-0.0235660187900066,0.0,-0.00540859717875719,0.0,0.0,6.0,0.0014878319343552,0.508279800415039,0.0,0.0,0.000510912039317191,0.0,0.0,0.0,0.808334946632385,0.0,3.65993118286133,105.0,338.610992431641,0.0,0.0,0.0,339.381713867188,0.0,8.0,0.0,0.0,0.5,20.810619354248,0.0,1.0,0.955527663230896,0.0,0.322016716003418,0.0,0.0,0.0,0.182574182748795,0.0,41.0503005981445,0.0,0.193649172782898,4.32192802429199,22.4874153137207,4.0,0.220386534929276,372.951751708984,310.766845703125,14.9606828689575,10.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,6.0,0.129099443554878,2.58727216720581,0.0,0.0,10.0,1.0,0.0,0.666666666666667,0.0,7.11111111111111,0.0,5.21629667282104,7.0,13.9867296218872,0.0,0.0,-11.6546230316162,8.05663394927979,0.0,14.0040817260742,0.0,0.0,-2.38263535499573,18.113245010376,0.0,6.0,1.0,7.26720476150513,0.0,5.15499305725098,11.8900003433228,4.30486822128296,0.299794793128967,2.74307560920715,1.29804992675781,6.12046384811401,1.5977611541748,36.0,7.81999111175537,0.0,0.0,0.834212124347687,4.80806064605713,1.95108234882355,0.564294874668121,0.0,3.38962864875793,0.0,0.21401558816433,389.179260253906,2.10095357894897,0.0,0.111803397536278,0.0,0.0,0.0,4.0,0.0,1.24950933456421,45.5764,0.901047587394714,8.0,10.3372087478638,0.0,0.0,0.0,0.27629292011261,4.0,0.144337564706802,0.0,0.0843147113919258,751.02001953125,0.188743650913239,-0.0702563151717186,-1.6085000038147,-0.0143629871308804,0.0,9.0,0.0,9.0,0.0502981953322887,10.0,0.0,7.57779121398926,2.11999988555908,0.0,7.0,0.0,4.0,29.26,0.0781966373324394,2.0,149.0,0.915685296058655,10.0,-0.268398106098175,0.763006567955017,0.0,7.11111116409302,0.0367320366203785,7.0,0.0444723255932331,0.125,29.6158599853516,0.0,3.65134453773499,151.900451660156,0.0,124.101997375488,0.0,126.57300567627,1.31500005722046,0.0,0.0,0.0,6.09337377548218,0.353635787963867,34.340747833252,0.0,21.8641395568848,0.0,10.7199764251709,0.0,-28.6148719787598,29.2600002288818,1.0,9.6923589706421,-5.84993696212769,0.40824830532074,9.66474056243896,0.288675129413605,0.0,0.433012694120407,0.0,0.436134308576584,8.66474056243896,0.164783552289009,0.492799282073975,1.0,44.7757720947266,0.0,2.0,0.0,7.66474103927612,453.650329589844
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,2.0,-0.46,200.022796630859,0.0,0.333333343267441,0.0,194.496383666992,0.0,2.0,98.8671493530273,8.0,22.0,0.0,0.0,0.0,0.0,0.0,1.0,0.332954734563828,1.0,0.640151858329773,0.0,0.0,-0.10978115350008,0.0,-0.157440677285194,0.0,0.5,0.0,0.100744463503361,0.609309792518616,0.0,0.0,0.0,0.0,0.0,0.0,0.506941020488739,0.0,8.33858966827393,24.0,-140.261764526367,0.0,0.0,0.0,243.543807983398,0.0,3.0,0.0,1.0,0.333333343267441,55.4252815246582,0.0,0.0,0.553533136844635,0.0,0.382776528596878,1.0,0.0,0.0,0.437030732631683,0.0,22.619499206543,1.0,0.0,3.58496260643005,2.59289240837097,1.0,0.0,71.6832885742188,61.5524559020996,15.305570602417,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,0.423858374357224,0.931611061096191,0.0,0.0,6.0,0.5,0.067763090133667,0.2,0.0,2.22222222222222,0.0,12.8959312438965,3.0,60.1136245727539,0.0,0.0,-51.6179046630859,8.18281364440918,0.0,34.9701538085938,0.0,0.0,-11.3790864944458,126.630653381348,0.0,1.0,1.0,4.200599193573,0.0,4.07099580764771,11.998706817627,2.0257134437561,0.235915765166283,1.73519885540009,1.23409128189087,0.0,0.560031235218048,22.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,0.607430815696716,0.0,0.0,2.48803377151489,0.0,0.0,156.997695922852,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,21.1875,0.0,4.0,3.16481924057007,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.747263312339783,19.0400009155273,0.191932216286659,-0.641654312610626,0.965200006961823,-0.141451686620712,0.0,5.0,0.0,5.0,0.304435521364212,6.0,0.0,2.05044746398926,1.24000000953674,0.0,2.0,0.0,2.0,40.13,0.16018009185791,3.0,29.0,0.252736687660217,6.0,-0.328706383705139,0.217018008232117,0.0,2.22222232818604,0.0539634749293327,3.0,0.446466863155365,0.0,10.8175859451294,0.0,0.0,20.331413269043,0.0,126.925996780396,0.0,17.4580211639404,0.570999979972839,0.0,0.0,0.0,4.34109354019165,0.3725506067276,211.945053100586,0.0,3.98441410064697,2.0,22.9744453430176,0.0,-181.991348266602,37.2999992370605,0.0,9.56765842437744,-40.1197090148926,1.33333337306976,19.0548820495605,0.666666686534882,2.0,0.0,0.0,0.252230882644653,15.7279424667358,0.354477733373642,0.0,0.0,6.38910913467407,0.0,1.0,1.0,0.0,210.162460327148
+InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,15.0,3.79210000000001,5550.14892578125,0.0,1.97828781604767,6.0,8151.9091796875,0.0833333358168602,14.0,9528.9716796875,117.0,314.0,0.0,7.0,9738.9296875,10.0,1.0,0.0,1.57845425605774,7.0,0.936795651912689,0.0,0.0,-0.67102986574173,0.0680413842201233,-0.0665315091609955,0.42017012834549,3.25471925735474,4.0,-0.17443685233593,0.425834864377975,1.0168741941452,4.34366083145142,0.328104496002197,0.0,0.0,0.0,3.70548009872437,0.0255155190825462,0.0338270775973797,1949.0,622.504028320312,0.15311436355114,0.0,6.0,6003.3349609375,0.288151621818542,21.0,0.0,8.0,0.428571432828903,102.189338684082,0.0,0.0,0.788464069366455,1.0,0.0708436220884323,0.0,0.0,4.51917362213135,5.65123605728149,1.0,222.723495483398,4.0,7.33929777145386,6.88264322280884,327.532012939453,12.0,9.17217445373535,854.084106445312,4722.77978515625,43.2363891601562,59.0,6.0,6.0,63.0,3.0,0.0,0.0,0.0,5.0,2.74674010276794,1.04448401927948,0.0,0.0416666679084301,50.0065507684555,0.75,0.608193039894104,0.0793650793650794,4.0,21.3266183793572,0.00850517302751541,0.373246014118195,10.9301123730545,251.418197631836,0.0,1.0,-1390.25280761719,12.0744886398315,0.0,16.00905418396,6.0,6.0,-64.0030975341797,229.656967163086,4.0,5.0,6.0,35.3467788696289,0.0,4.27695894241333,11.9882774353027,19.7898139953613,0.251917064189911,16.1167888641357,1.16737186908722,7.36364269256592,11.8547830581665,314.0,43.6701164245605,31.4953594207764,0.0,7.91240072250366,27.730884552002,8.39854717254639,5.23556709289551,0.333333343267441,26.2581615447998,1.38504493236542,3.19531607627869,856.007202148438,23.0372104644775,0.0,1.83800458908081,0.0,0.0,0.0,4.0,5.0,17.5672569274902,212.296,14.4076108932495,115.0,36.5926856994629,0.0,0.0,10.0,10.5255298614502,5.0,7.58908414840698,3.0,0.213307291269302,11219.16015625,0.229514375329018,-1.17951309680939,-1.02199995517731,-0.0543012730777264,4.0,63.0,0.0,63.0,0.300965428352356,4.0,2.0,24.4886569976807,4.42999982833862,1.31037068367004,20.0,0.0,0.0,221.35,0.101262867450714,26.0,13890.0,0.78669273853302,50.0065498352051,-0.392637997865677,4.3501296043396,1.0,21.3266181945801,0.0398248285055161,10.9301128387451,0.211535915732384,4.86904907226562,128.377990722656,0.0,11.3853521347046,927.248474121094,0.0,764.488981246948,0.25,5127.35302734375,2.26399993896484,1.12468266487122,0.0,31.4605026245117,46.9401969909668,0.416415899991989,231.580078125,1.52262949943542,78.5640029907227,0.0,69.7335815429688,0.0,-1280.55517578125,,2.0,70.0029449462891,-58.9529457092285,13.6870145797729,106.564834594727,5.35378885269165,0.0,20.7300090789795,0.0,0.325121074914932,132.407928466797,0.0467664711177349,32.1286849975586,0.0,1126.22766113281,0.144337564706802,15.0,8.0,139.094329833984,4639.70068359375
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,3.0,1.8425,1407.697265625,0.0,0.447758078575134,15.0,2111.23706054688,0.0,4.0,2054.01171875,28.0,90.0,0.0,2.0,1542.21044921875,2.0,0.0,0.0,0.212462276220322,2.0,0.801937937736511,0.0,0.0,-0.167562410235405,0.078567422926426,0.0983444154262543,0.376550942659378,0.0,0.0,-0.054496880620718,0.50673496723175,0.696713507175446,0.0,0.027548449113965,0.0,2.0,0.0,0.18037785589695,0.0279508493840694,2.98322534561157,193.0,142.391372680664,0.109435893595219,0.0,11.0,505.067932128906,0.176788255572319,7.0,0.0,1.0,0.428571432828903,43.6199150085449,0.577350258827209,0.5,0.794909834861755,0.0,0.23630228638649,7.73231601715088,0.0,0.0,1.256875872612,0.0,66.6917037963867,1.0,1.87188005447388,5.0,27.3732929229736,1.0,2.27084279060364,285.744873046875,336.33447265625,18.52268409729,16.0,10.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,0.567162871360779,0.0748022496700287,0.0,0.0,11.1111111111111,0.75,0.138828083872795,0.0,0.0,4.03292181069959,0.0,11.8592891693115,1.67521367521368,61.5127487182617,0.0,1.0,-72.4032516479492,10.481333732605,0.0,14.0089292526245,2.0,3.0,-10.7691812515259,88.0038604736328,0.0,0.0,2.0,9.20382785797119,0.0,5.83775043487549,11.994384765625,5.15892505645752,0.248221173882484,4.01978397369385,1.14335834980011,2.94168281555176,2.98564219474792,90.0,11.2840929031372,8.6147813796997,1.0,2.21493148803711,7.68154048919678,3.49584054946899,1.45376932621002,0.0,7.23468542098999,0.0,0.82646131515503,341.094482421875,6.49244403839111,1.0,0.454105347394943,4.0,0.0,0.0,0.0,0.0,5.69810485839844,63.1624,4.6434006690979,28.0,10.9507369995117,0.0,0.0,6.0,3.21870398521423,0.0,2.16280579566956,0.0,0.334080725908279,660.039978027344,0.319233357906342,-0.393227934837341,0.273499995470047,-0.0584882944822311,0.0,18.0,0.0,18.0,0.15652559697628,0.0,0.0,7.2745189666748,2.33999991416931,0.0,6.0,0.0,0.0,57.46,0.0164717547595501,14.0,379.0,0.665919303894043,11.1111106872559,-0.278252393007278,0.783816754817963,0.0,4.03292179107666,0.0431665256619453,1.67521369457245,0.205090194940567,0.25,33.5215148925781,0.0,1.69010984897614,122.612655639648,0.0,200.159996032715,0.25,144.320571899414,1.92400002479553,0.63245552778244,0.0,4.32634162902832,7.94805383682251,0.501473188400269,143.353485107422,0.0,17.078483581543,0.0,17.4399528503418,0.0,-168.733459472656,52.0099983215332,1.0,19.3294811248779,-25.0972309112549,3.27664303779602,29.2432613372803,1.21379792690277,0.0,5.67562961578369,0.0,0.135150164365768,30.1604080200195,0.160922482609749,8.51816654205322,0.0,42.9111404418945,0.0,2.0,0.0,24.855655670166,1157.70361328125
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0,2.4254,422.194244384766,0.0,0.0,6.0,472.745483398438,0.0,0.0,342.472320556641,15.0,34.0,0.0,0.0,126.100547790527,0.0,0.0,0.0,0.0492447726428509,0.0,0.591533064842224,0.0,0.0,-0.0244551729410887,0.0,-0.00094050879124552,0.102062076330185,0.0,1.0,0.000690620683599263,0.563321828842163,0.0721687823534012,0.0,7.97899265307933e-05,0.0,0.0,0.0,0.217355266213417,0.0,0.508093774318695,60.0,-5.92949438095093,0.0320750139653683,0.0,6.0,176.268081665039,0.0226804614067078,5.0,0.0,0.0,0.400000005960464,29.0471210479736,0.0,0.0,1.0,0.0,0.339970588684082,0.0,0.0,0.0,0.269713371992111,0.0,40.0634994506836,0.0,0.272154480218887,4.0,7.25269031524658,1.0,0.179808929562569,175.041427612305,86.666145324707,10.6257858276367,8.0,6.0,0.0,8.0,0.0,0.0,0.0,0.0,1.0,0.117851130664349,3.85611772537231,0.0,0.0,6.125,0.666666686534882,0.0,0.125,0.0,3.11111111111111,0.0,23.7192344665527,1.8,64.4278793334961,0.0,0.0,-31.8993988037109,8.47887992858887,0.0,34.9693794250488,1.0,1.0,-6.55822277069092,0.0,0.0,1.0,0.0,5.22775173187256,0.0,5.55999898910522,11.9985513687134,3.06602072715759,0.233059465885162,1.88649046421051,1.15200960636139,7.73231601715088,1.3057347536087,34.0,5.81999111175537,3.96540641784668,0.0,0.745271801948547,3.9318516254425,1.73196160793304,0.425320863723755,0.0,2.91228413581848,0.0,0.134448006749153,356.012359619141,2.30209517478943,0.0,0.0514344498515129,5.0,0.0,0.0,0.0,0.0,1.59538793563843,35.999,1.10517168045044,7.0,5.47682905197144,0.0,0.0,5.0,0.348461717367172,0.0,0.144337564706802,0.0,0.508327662944794,169.009994506836,0.31623438000679,-0.251682132482529,1.96370005607605,-0.0517435260117054,0.0,8.0,0.0,8.0,0.116603851318359,1.0,0.0,3.52751231193542,2.11999988555908,0.0,4.0,0.0,0.0,0.0,0.0396863333880901,6.0,64.0,0.491672337055206,6.125,-0.210813507437706,0.24343578517437,0.0,3.11111116409302,0.0298466775566339,1.79999995231628,0.0,0.0,19.1675510406494,0.0,0.0,62.3169097900391,0.0,119.529996871948,0.0,30.8542175292969,1.86699998378754,0.0,0.0,0.0,3.7829110622406,0.468856483697891,180.970916748047,0.0,8.07244873046875,1.0,15.7127532958984,0.0,-89.6019439697266,0.0,0.0,9.95173740386963,-18.4213352203369,0.492799282073975,10.9517374038696,0.20412415266037,1.0,0.594861328601837,0.0,0.119831286370754,10.9034748077393,0.149595350027084,0.492799282073975,0.0,14.0574550628662,0.0,0.0,0.0,6.90347480773926,405.990844726562
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,1.0,1.5772,402.901947021484,,0.0,6.0,478.589752197266,0.0,1.0,320.166900634766,17.0,36.0,0.0,1.0,85.6713714599609,1.0,,0.0,0.0168173983693123,0.0,0.536174178123474,0.0,0.0,-0.00572856608778238,0.0,-0.0038037549238652,0.0833333358168602,0.0,0.0,-0.000120649856398813,0.544404447078705,0.16666667163372,0.0,0.00435938173905015,0.0,0.0,0.0,0.100125998258591,0.0,4.76235485076904,58.0,140.078536987305,0.0277777779847383,,6.0,200.957458496094,0.0438152849674225,5.0,0.0,0.0,0.400000005960464,24.3260898590088,0.0,0.0,0.936751365661621,0.0,0.507396936416626,0.333333343267441,0.0,0.0,0.303561210632324,0.0,38.7876014709473,0.0,0.239411175251007,4.0,8.29491806030273,1.0,0.286372244358063,238.608551025391,142.22688293457,14.2177696228027,8.0,6.0,0.0,8.0,0.0,,0.0,,0.0,0.262891709804535,0.426539599895477,,0.0,6.125,0.666666686534882,0.0,0.0,,2.52,0.0,10.8195085525513,1.8,33.21826171875,,,-19.8003387451172,7.63714265823364,0.0,14.003077507019,1.0,2.0,-3.40790414810181,21.3235607147217,0.0,0.0,1.0,4.88675117492676,,5.48577499389648,11.8500003814697,2.61004233360291,0.3009073138237,1.91068363189697,1.13370978832245,3.30192732810974,1.07735025882721,36.0,5.98312759399414,5.65685415267944,,0.566452920436859,3.78769373893738,1.6143102645874,0.414672315120697,0.0,3.3650438785553,0.0,0.087630569934845,315.814971923828,2.30453038215637,,0.0,4.0,0.0,,0.0,,1.4267463684082,35.5914,1.30473780632019,7.0,6.45843505859375,0.0,,5.0,0.333333343267441,0.0,0.0,,0.292253732681274,233.009994506836,0.249953776597977,-0.17420306801796,0.65310001373291,-0.0299826879054308,0.0,8.0,0.0,8.0,0.099439449608326,0.0,0.0,4.74399900436401,2.11999988555908,0.0,4.0,,0.0,26.02,0.015503135509789,7.0,62.0,0.707746267318726,6.125,-0.302466452121735,0.421864807605743,0.0,2.51999998092651,0.0421718917787075,1.79999995231628,0.0632486566901207,0.0,19.4211368560791,0.0,1.63299322128296,80.4441375732422,,98.0839977264404,0.0,47.9501647949219,0.926999986171722,0.0,,1.0,4.79335832595825,0.452304154634476,98.5299987792969,0.0,9.17886257171631,0.0,8.35998821258545,,-58.7305679321289,26.0200004577637,,8.16618537902832,-10.1083192825317,0.81649661064148,10.3323707580566,0.577350258827209,,0.760079681873322,0.0,0.137001171708107,7.33237028121948,0.208197668194771,1.13807117938995,1.0,15.5201473236084,0.0,1.0,0.0,2.16618514060974,381.779815673828
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,6.0,1.5092,1051.25830078125,0.0,0.0,5.0,1306.33959960938,0.0,7.0,1065.79455566406,40.0,98.0,0.0,5.0,1032.16345214844,0.0,1.0,0.0,0.617892742156982,5.0,0.540166974067688,0.0,0.0,-0.349193751811981,0.117851130664349,0.0281930826604366,0.16666667163372,0.0,7.0,0.115501619875431,0.588961064815521,0.165963649749756,0.0,-0.260361552238464,0.0,0.0,0.0,1.60832858085632,0.0559016987681389,0.0,444.0,123.785049438477,0.0645284727215767,0.0,0.0,1480.28295898438,0.0581285208463669,14.0,0.090909093618393,3.0,0.5,89.9509735107422,1.27060055732727,0.365148365497589,0.724547386169434,0.0,0.14510703086853,0.598408460617065,0.0,0.531329274177551,0.543943524360657,2.0,64.0654983520508,2.0,0.640296638011932,5.39231729507446,50.6773529052734,4.0,0.551119387149811,370.150482177734,888.748229980469,34.070484161377,21.0,0.0,0.0,21.0,1.0,0.0,0.0,0.0,9.0,0.504339337348938,0.273424416780472,0.0,0.0190900880843401,19.047619047619,1.0,0.0,0.428571428571429,0.0,9.20918367346939,0.0,3.52914094924927,9.58579881656805,151.888229370117,0.0,2.0,-364.690582275391,8.80393695831299,0.0,19.001256942749,0.0,0.0,-34.4512100219727,169.820938110352,0.0,9.0,5.0,11.4252815246582,0.0,3.13346838951111,11.9974336624146,6.50804281234741,0.229865148663521,4.6284875869751,1.40301299095154,6.35985279083252,2.70034766197205,98.0,15.8804693222046,5.5662636756897,2.0,1.7373263835907,9.75983905792236,3.43346071243286,1.01635885238647,0.0,9.66361618041992,1.138267993927,0.560745537281036,446.695007324219,5.41651582717896,0.0,0.362473607063293,0.0,0.0,0.0,1.0,1.0,4.00667381286621,70.3366,2.9625608921051,21.0,13.9979791641235,0.0,0.0,0.0,1.67722547054291,4.0,1.36354494094849,0.0,0.399609208106995,1180.09997558594,0.245282605290413,-0.959479987621307,-0.522899985313416,-0.0906391590833664,1.0,21.0,0.0,21.0,0.422291845083237,9.0,0.0,8.95618915557861,1.57000005245209,0.0,13.0,0.0,5.0,113.04,0.114897198975086,7.0,1197.0,0.600390791893005,19.0476188659668,-0.348503947257996,1.44156575202942,1.0,9.20918369293213,0.0552629381418228,9.58579921722412,0.275452613830566,0.0,41.1020660400391,0.0,0.0,228.203689575195,3.0,289.155993461609,1.19055080413818,547.927490234375,1.34500002861023,1.21644043922424,0.0,0.0,21.0049953460693,0.412127763032913,246.365447998047,0.0,27.6799335479736,3.0,28.4405288696289,0.0,-591.53466796875,107.589996337891,1.0,24.9331035614014,-55.880485534668,2.19603204727173,38.0726661682129,2.66583180427551,0.0,2.64943552017212,0.0,0.401924192905426,25.7217102050781,0.167336493730545,3.03774213790894,0.0,114.132606506348,0.353553384542465,5.0,0.0,25.2930908203125,964.361877441406
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,2.5954,374.143127441406,0.0,0.0,0.0,400.327880859375,0.0,0.0,128.86604309082,8.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.190266981720924,0.0,0.600801587104797,0.0,0.0,-0.0728515684604645,0.0,-0.0749565586447716,0.0,0.0,1.0,0.0526746362447739,0.706574320793152,0.0,0.0,0.0,0.0,0.0,0.0,0.705259799957275,0.0,0.0,24.0,-187.998275756836,0.0,0.0,0.0,140.235794067383,0.0,3.0,0.0,0.0,0.333333343267441,32.2621612548828,0.0,0.0,1.0,0.0,0.326859712600708,0.0,0.0,0.0,1.54629719257355,0.0,31.2667999267578,0.0,0.584445416927338,3.58496260643005,2.89375042915344,2.0,0.0,43.1224174499512,22.050895690918,2.53023409843445,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,2.09263730049133,5.97362470626831,0.0,0.515432417392731,6.0,0.5,0.0,0.2,0.0,1.63265306122449,0.0,20.0443077087402,5.33333333333333,63.3832550048828,0.0,0.0,-32.4113922119141,10.7188091278076,0.0,34.9720077514648,0.0,0.0,-8.15377616882324,0.0,0.0,1.0,0.0,5.74268054962158,0.0,6.0832462310791,11.998706817627,2.85617733001709,0.104974940419197,3.53213882446289,1.82735586166382,0.0,1.36370599269867,24.0,5.207106590271,0.0,0.0,0.0,2.56066012382507,0.884176909923553,0.0,0.0,2.91421365737915,1.0,0.0,274.243103027344,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.01,0.0,3.0,3.0177264213562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.842758417129517,19.0400009155273,0.292994409799576,-0.430949360132217,2.44409990310669,-0.108414486050606,0.0,5.0,0.0,5.0,0.313979119062424,6.0,0.0,1.42828965187073,1.24000000953674,0.0,2.0,0.0,2.0,0.0,0.233705684542656,0.0,28.0,0.157241567969322,6.0,-0.167204841971397,0.0804063826799393,1.0,1.63265311717987,0.00922624487429857,5.33333349227905,0.0,0.0,13.5735864639282,0.0,0.0,11.8260259628296,0.0,165.833995819092,0.0,6.04730606079102,2.81100010871887,0.0,0.0,0.0,0.693899273872375,0.701116681098938,231.120681762695,0.0,3.86641407012939,4.0,36.8510131835938,0.0,-118.18489074707,0.0,0.0,12.8069496154785,-29.7319259643555,1.06066012382507,37.9452095031738,1.56066012382507,4.0,0.353553384542465,0.0,0.419664859771729,26.1382598876953,0.558782637119293,0.0,0.0,6.80212163925171,0.353553384542465,0.0,0.0,0.0,378.140472412109
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,1.9777,174.897933959961,0.0,0.0,0.0,125.042137145996,0.0,0.0,74.689338684082,9.0,14.0,0.0,0.0,28.1061096191406,0.0,0.0,0.0,0.0772592276334763,0.0,0.922166585922241,0.0,0.0,-0.0332078598439693,0.0,0.0113530382514,0.0,0.0,1.0,-0.0365978591144085,0.497304528951645,0.0,0.0,0.0198230687528849,0.0,0.0,0.0,0.279278516769409,0.0,11.6038112640381,24.0,4.51829767227173,0.0,0.0,0.0,134.214263916016,0.0,4.0,0.0,0.0,0.5,36.8500061035156,0.0,0.0,1.0,0.0,0.476484477519989,0.0,0.0,0.0,0.0,0.0,25.2765998840332,1.0,0.0,3.32192802429199,2.65810132026672,1.0,0.0,191.571792602539,67.9079513549805,11.0786876678467,5.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,1.0,0.0,2.30493116378784,0.0,0.0,5.0,1.0,0.0,0.25,0.0,4.0,0.0,36.1017227172852,4.0,70.8231887817383,0.0,0.0,-25.1052474975586,7.11486625671387,0.0,34.9701538085938,0.0,0.0,-9.7576732635498,0.0,0.0,1.0,0.0,4.12959432601929,0.0,5.25948715209961,11.9986352920532,2.19801902770996,0.273426949977875,1.0765768289566,1.18125581741333,2.38110160827637,0.534522473812103,14.0,4.12132024765015,0.0,0.0,0.303045749664307,2.41421365737915,0.750237047672272,0.0,0.0,1.35355341434479,0.0,0.0,378.625305175781,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.353553384542465,25.713,0.0,2.0,3.40789270401001,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.49403327703476,44.0200004577637,0.220146894454956,-0.175123825669289,1.51820003986359,-0.0680654942989349,0.0,4.0,0.0,4.0,0.087548516690731,5.0,0.0,2.37837719917297,1.57000005245209,0.0,3.0,0.0,3.0,0.0,0.0819505006074905,2.0,20.0,0.50596672296524,5.0,-0.1925930082798,0.179353967308998,0.0,4.0,0.0292602945119143,4.0,0.0,0.0,12.3071718215942,0.0,0.0,72.5339279174805,0.0,106.938997268677,0.0,25.7116680145264,2.09899997711182,0.0,0.0,0.0,4.19467163085938,0.434697031974792,187.053497314453,0.0,5.21282815933228,2.0,20.4255065917969,0.0,-66.3063125610352,0.0,0.0,7.90347480773926,-25.7713184356689,0.0,6.90347480773926,0.0,2.0,0.0,0.0,0.249254256486893,5.90347480773926,0.231378927826881,0.0,0.0,6.56432390213013,0.0,0.0,0.0,8.71275329589844,206.063125610352
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,22.0,5.1616,6165.72900390625,0.0,2.54207372665405,24.0,9326.4580078125,0.524377405643463,20.0,10151.154296875,82.0,326.0,0.0,6.0,9572.197265625,0.0,2.0,4.0,1.35550630092621,8.0,0.917803466320038,0.0,0.0,-0.485535621643066,0.0,-0.0484974086284637,0.33791571855545,10.797119140625,0.0,-0.193183839321136,0.533556938171387,0.937020421028137,0.0,-0.0436845421791077,0.0,0.0,0.0,2.78673362731934,0.0,0.0518466047942638,2634.0,-255.235855102539,0.125863581895828,0.0,24.0,5955.8828125,0.275738030672073,27.0,0.0476190485060215,6.0,0.481481492519379,174.873718261719,0.868474066257477,0.0,0.703044652938843,2.0,0.0622641332447529,0.0,0.0,0.0,4.7367959022522,0.0,217.592407226562,0.0,5.80765914916992,6.85798120498657,232.349670410156,0.0,7.16057634353638,389.296203613281,2242.73486328125,45.6732063293457,58.0,24.0,2.0,63.0,0.0,0.0,0.0,0.0,9.0,2.83245873451233,20.8885555267334,0.0,0.129261121153831,47.4784580498866,0.928571403026581,0.539522230625153,0.142857142857143,0.0,17.8752,0.0402007550001144,1.57106566429138,10.52734375,666.335510253906,0.0,2.0,-3838.75756835938,12.9253206253052,0.0,31.9753131866455,6.0,14.0,-133.571151733398,307.000854492188,0.0,9.0,10.0,30.2115345001221,0.0,5.71229553222656,11.9989995956421,18.6347312927246,0.27447098493576,15.2974863052368,1.59657227993011,9.36526298522949,10.2356443405151,326.0,42.8607139587402,37.7282447814941,0.0,7.05727195739746,26.7500953674316,6.79308223724365,5.0102219581604,0.0,28.9362106323242,0.0,3.15249872207642,726.827453613281,21.4594135284424,0.0,2.10343360900879,10.0,0.0,0.0,0.0,6.0,17.9481086730957,199.1444,15.1876564025879,110.0,31.857816696167,0.0,0.0,26.0,10.9210119247437,0.0,9.35339832305908,10.0,0.623442113399506,4263.259765625,0.21323125064373,-3.59164881706238,-4.57040023803711,-0.124972902238369,0.0,63.0,0.0,63.0,0.315780818462372,3.0,2.0,22.2780017852783,2.11999988555908,0.0,26.0,0.0,0.0,437.74,0.0874740928411484,58.0,17325.0,0.376557916402817,47.478458404541,-0.359703570604324,2.16934943199158,0.0,17.8752002716064,0.0441787131130695,10.52734375,0.29695537686348,0.0,103.355033874512,8.0,0.0,402.465423583984,0.0,852.645988464355,1.29482793807983,2318.6025390625,-2.71399998664856,0.0,4.0,0.0,47.2182502746582,0.572437822818756,644.532043457031,0.0,54.0569686889648,0.0,97.0624465942383,0.0,-3713.14819335938,426.420013427734,0.0,103.401390075684,-129.20051574707,14.4179229736328,131.952713012695,8.81057643890381,0.0,21.3481788635254,0.0,0.49057748913765,144.746276855469,0.0515727698802948,32.1558609008789,2.0,685.941467285156,1.15470051765442,18.0,0.0,158.181365966797,5111.92529296875
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,2.0,3.4094,1389.14331054688,0.0,0.333333343267441,12.0,1820.95654296875,0.0,2.0,1712.71203613281,41.0,94.0,0.0,0.0,1298.74731445312,4.0,0.0,0.0,0.166427701711655,0.0,0.671857893466949,0.0,0.0,-0.112346433103085,0.0,0.0193568989634514,0.16666667163372,0.0,1.0,0.0122478641569614,0.615303099155426,0.214076176285744,0.0,0.00971546303480864,0.0,0.0,0.0,2.12705254554749,0.0,0.774833261966705,364.0,246.086318969727,0.0555555559694767,0.0,12.0,651.045715332031,0.0641289129853249,12.0,0.0,0.0,0.5,28.2522621154785,0.0,0.0,0.977680027484894,0.0,0.258293598890305,1.53261888027191,0.0,0.0,1.37668943405151,0.0,91.3106002807617,0.0,1.26497995853424,5.24792766571045,71.1426010131836,0.0,1.19495368003845,422.581878662109,459.239654541016,19.1773376464844,19.0,12.0,0.0,20.0,0.0,0.0,0.0,0.0,4.0,0.831987082958221,5.82643032073975,0.0,0.0,15.39,1.0,0.149071201682091,0.2,0.0,7.1358024691358,0.0,1.72687411308289,4.5,105.734504699707,0.0,0.0,-114.906677246094,9.4468011856079,0.0,14.0092868804932,2.0,4.0,-5.43658304214478,13.3714036941528,0.0,4.0,0.0,12.2203359603882,0.0,5.9936785697937,11.9933195114136,6.58590936660767,0.328736811876297,5.29852533340454,1.69104146957397,11.8767204284668,3.31372451782227,94.0,13.8280630111694,14.3116302490234,0.0,2.0595850944519,9.05855083465576,2.30067539215088,1.34905076026917,0.100000001490116,8.28534698486328,0.0,0.846605122089386,585.7060546875,6.33510780334473,0.0,0.462066680192947,8.0,0.0,0.0,0.0,0.0,4.65260648727417,84.344,3.58629703521729,26.0,19.3900165557861,0.0,0.0,10.0,2.48700189590454,1.0,1.60180592536926,0.0,0.294612258672714,1422.02001953125,0.118652567267418,-0.320169031620026,2.41380000114441,-0.0151481674984097,0.0,20.0,0.0,20.0,0.0312850810587406,3.0,0.0,14.9622888565063,3.10999989509583,0.0,11.0,0.0,0.0,6.48,0.109698332846165,7.0,816.0,0.705387711524963,15.3900003433228,-0.319627434015274,0.766578137874603,0.0,7.13580226898193,0.0320114493370056,4.5,0.0223199930042028,0.908560276031494,46.7894477844238,0.0,6.56572437286377,253.159271240234,0.0,232.200994491577,0.0,275.1201171875,2.9760000705719,0.0,0.0,3.11060929298401,11.4887104034424,0.463571906089783,176.495559692383,0.0,28.0105533599854,0.0,19.7199764251709,0.0,-191.806045532227,6.48000001907349,2.0,20.9971122741699,-9.07492542266846,2.89393281936646,27.6647415161133,1.40824830532074,0.0,3.25243210792542,0.0,0.612166464328766,26.6647415161133,0.0585708767175674,3.60032296180725,0.0,163.7529296875,0.0,2.0,0.0,20.3323707580566,1239.6875
+InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,4.0,4.6299,1254.95373535156,0.0,0.117851130664349,6.0,1489.21276855469,0.0,2.0,1400.05920410156,49.0,98.0,0.0,2.0,1169.48181152344,3.0,1.0,0.0,0.370870351791382,2.0,0.853009402751923,0.0,0.0,-0.201298296451569,0.0,-0.0132272681221366,0.0680413842201233,0.125,5.0,0.0804787576198578,0.575349032878876,0.164266422390938,0.436435788869858,-0.0860458984971046,0.0,0.0,0.0,1.32234263420105,0.0,3.1696949005127,515.0,404.651611328125,0.0240562614053488,0.0,6.0,1383.5595703125,0.0375895611941814,15.0,0.0,1.0,0.466666668653488,65.2371139526367,0.0,0.0,0.816108286380768,1.0,0.188812732696533,2.10347986221313,0.0,0.0,0.721770942211151,0.0,90.397102355957,1.0,0.714346528053284,5.45943164825439,113.540199279785,3.0,0.695985853672028,567.434509277344,1075.13110351562,32.3659172058105,22.0,6.0,2.0,22.0,0.0,0.0,0.0,0.0,9.0,0.645370423793793,0.368449002504349,0.0,0.0,20.0454545454545,0.875,0.0152145158499479,0.409090909090909,1.0,11.522633744856,0.0,5.87724924087524,9.03686087990488,118.866882324219,0.0,0.0,-225.219802856445,9.00277137756348,0.0,15.9969301223755,1.0,3.0,-24.003116607666,134.280944824219,1.0,9.0,2.0,13.7495250701904,0.0,4.87099885940552,11.8900003433228,7.77417659759521,0.393351435661316,5.65660810470581,1.41187822818756,11.5481672286987,3.23043608665466,98.0,16.3720321655273,12.0373210906982,0.0,1.99568200111389,10.5240755081177,2.9410936832428,1.28453171253204,0.0,8.89262199401855,0.0,0.685038149356842,595.936462402344,6.29156684875488,0.0,0.386277556419373,3.0,0.0,0.0,4.0,2.0,4.4073281288147,90.8726,3.31545758247375,26.0,29.9823760986328,0.0,0.0,7.0,2.02451276779175,4.0,1.27782678604126,0.0,0.22292385995388,1939.0400390625,0.0980940833687782,-0.422378927469254,0.60699999332428,-0.0450156293809414,1.0,22.0,0.0,22.0,0.135506704449654,13.0,0.0,25.7189407348633,3.0,0.0,14.0,0.0,9.0,62.05,0.0441039949655533,8.0,1411.0,0.777076125144958,20.0454540252686,-0.357959032058716,1.47234392166138,0.0,11.5226335525513,0.0443236753344536,9.03686046600342,0.183891728520393,0.391486763954163,53.1894111633301,0.0,4.56919622421265,414.350524902344,0.0,278.201992988586,0.0,785.079406738281,4.05499982833862,0.0,0.0,2.45879077911377,23.6341552734375,0.415301442146301,162.78288269043,0.0,32.7525901794434,0.0,24.6833953857422,0.0,-308.428436279297,62.0499992370605,0.0,23.660737991333,-32.8711929321289,2.15085911750793,29.5462970733643,1.30341649055481,0.0,2.55666494369507,0.0,0.421227753162384,29.2655773162842,0.11564339697361,3.05545926094055,0.0,243.546966552734,0.0,4.0,1.0,24.4911079406738,1179.01049804688
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,3.0,1.4817,410.619842529297,0.0,0.0,0.0,453.736053466797,0.0,1.0,475.236450195312,21.0,38.0,0.0,0.0,118.212493896484,0.0,1.0,0.0,0.058386106044054,0.0,0.453041195869446,0.0,0.0,-0.0322696194052696,0.0,0.029028968885541,0.0,0.0,6.0,-0.0205108150839806,0.393137514591217,0.0,0.0,-0.00502320751547813,0.0,0.0,0.0,0.850212514400482,0.0,2.17700123786926,70.0,221.622711181641,0.0,0.0,0.0,171.514221191406,0.0,5.0,0.0,0.0,0.400000005960464,16.7166061401367,0.0,0.0,1.0,0.0,0.344212561845779,0.0,0.0,0.0,0.182246178388596,0.0,29.7278995513916,0.0,0.207735031843185,4.16992521286011,7.99785232543945,2.0,0.182246178388596,291.996643066406,138.205413818359,9.29204082489014,9.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,1.0,0.100000001490116,1.54405474662781,0.0,0.0,7.11111111111111,0.666666686534882,0.0,0.111111111111111,0.0,3.92,0.0,1.21654760837555,2.3801652892562,25.5014381408691,0.0,0.0,-12.0701284408569,7.42852210998535,0.0,15.9949169158936,0.0,0.0,-2.69044423103333,0.0,0.0,1.0,0.0,5.54531621932983,0.0,3.30462265014648,11.8999996185303,3.51502966880798,0.0900568813085556,2.44952630996704,1.32924520969391,8.25481796264648,1.69792556762695,38.0,6.52709770202637,0.0,0.0,1.13564145565033,4.43185186386108,1.91993165016174,0.757076680660248,0.0,3.26583743095398,0.0,0.502847373485565,362.370574951172,2.55209517478943,0.0,0.0788675099611282,0.0,0.0,0.0,2.0,0.0,1.77216470241547,33.6162,1.23017168045044,11.0,5.068039894104,0.0,0.0,0.0,0.85364317893982,4.0,0.246399641036987,1.0,0.194204315543175,369.029998779297,0.378831207752228,-0.0919191688299179,-1.24259996414185,-0.0204888768494129,0.0,9.0,0.0,9.0,0.0973032861948013,2.0,0.0,2.29789566993713,1.78999996185303,0.0,4.0,0.0,0.0,32.67,0.167759627103806,3.0,88.0,0.805795669555664,7.11111116409302,-0.16299095749855,0.381392508745193,0.0,3.92000007629395,0.0256423726677895,2.38016533851624,0.0,0.0,21.5635166168213,0.0,0.0,105.810989379883,0.0,116.078997612,0.0,50.0815734863281,1.17599999904633,1.0,0.0,0.0,3.36716198921204,0.491819202899933,70.3739242553711,0.0,14.7364835739136,0.0,10.4944448471069,0.0,-33.3087997436523,32.6699981689453,1.0,10.2458248138428,-7.4245662689209,0.492799282073975,11.218207359314,0.20412415266037,0.0,0.594861328601837,0.0,0.444288522005081,12.3289251327515,0.0949890539050102,0.492799282073975,0.0,16.8168621063232,0.0,3.0,0.0,4.99655437469482,392.864410400391
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,2.0289,218.266159057617,0.0,0.0,0.0,180.682388305664,0.0,0.0,68.0624389648438,8.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.152642473578453,0.0,0.375256448984146,0.0,0.0,-0.0496864542365074,0.0,-0.0685682073235512,0.0,0.0,1.0,0.0419334247708321,0.883493542671204,0.0,0.0,0.0,0.0,0.0,0.0,0.703817546367645,0.0,9.33448791503906,19.0,-69.7594604492188,0.0,0.0,0.0,164.672454833984,0.0,3.0,0.0,0.0,0.333333343267441,45.0849266052246,0.0,0.0,1.0,0.0,0.371445685625076,0.0,0.0,0.0,0.595170080661774,0.0,25.7096996307373,0.0,0.0,3.32192802429199,2.3613760471344,2.0,0.0,145.611373901367,66.4248275756836,12.4365110397339,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.524890661239624,3.8239803314209,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,25.2306060791016,4.0,77.7450408935547,0.0,0.0,-35.4656448364258,8.7640151977539,0.0,34.9710578918457,0.0,0.0,-11.785496711731,0.0,0.0,1.0,0.0,4.68613719940186,0.0,5.59424543380737,11.998706817627,2.51933932304382,0.112790413200855,2.13103771209717,1.78688263893127,0.0,1.04978132247925,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,0.706669807434082,0.0,0.0,1.80209517478943,0.0,0.0,360.982208251953,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.214,0.0,2.0,2.73202300071716,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.596624493598938,29.0300006866455,0.258661717176437,-0.272167474031448,1.95550000667572,-0.0904432758688927,0.0,4.0,0.0,4.0,0.212212473154068,5.0,0.0,1.32153570652008,1.35000002384186,0.0,2.0,0.0,2.0,0.0,0.257617741823196,0.0,18.0,0.403375506401062,5.0,-0.177462980151176,0.184011369943619,0.0,2.25,0.0344518646597862,4.0,0.0,0.0,12.0603790283203,0.0,0.0,52.563117980957,0.0,130.380996704102,0.0,23.9781818389893,2.15799999237061,0.0,0.0,0.0,4.4893593788147,0.483167558908463,215.370834350586,0.0,4.53962087631226,3.0,28.1382598876953,0.0,-98.2476196289062,0.0,0.0,9.85521221160889,-32.6484146118164,0.40824830532074,17.5679664611816,0.40824830532074,3.0,0.0,0.0,0.420221567153931,17.4255065917969,0.390548408031464,0.0,0.0,5.75068664550781,0.0,0.0,1.0,0.0,242.588073730469
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,1.0,2.9358,881.181762695312,0.0,0.0833333358168602,12.0,1130.16564941406,0.0,1.0,993.270812988281,24.0,64.0,0.0,1.0,656.499389648438,0.0,0.0,0.0,0.0153829231858253,0.0,0.870211005210876,0.0,0.0,-0.00502963876351714,0.0,-0.00247413129545748,0.185395404696465,0.0,0.0,-0.00018102556350641,0.544295430183411,0.190371423959732,0.0,-6.58309363643639e-06,0.0,0.0,0.0,0.339032173156738,0.0,4.44109487533569,168.0,140.660720825195,0.0598527938127518,0.0,12.0,359.559631347656,0.0459639020264149,8.0,0.0,0.0,0.5,38.8231086730957,0.0,0.0,0.912660360336304,0.0,0.366758733987808,1.31037068367004,0.0,0.0,0.496011286973953,0.0,63.0211982727051,0.0,0.580187559127808,4.70043992996216,19.2430629730225,0.0,0.61141961812973,288.341278076172,237.776824951172,21.5998954772949,13.0,12.0,0.0,14.0,0.0,0.0,0.0,0.0,1.0,0.262891709804535,1.48571717739105,0.0,0.0,9.55102040816327,1.0,0.0277777779847383,0.0714285714285714,0.0,4.48148148148148,0.0,13.9669036865234,2.47933884297521,64.3919372558594,0.0,0.0,-53.0999603271484,9.53583335876465,0.0,14.003080368042,2.0,3.0,-7.5096960067749,38.0819931030273,0.0,1.0,1.0,7.27350282669067,0.0,5.60444307327271,11.8500003814697,4.2707257270813,0.356426686048508,2.98803377151489,1.6473160982132,12.7816572189331,2.01780605316162,64.0,9.09601211547852,11.7084808349609,0.0,1.30617260932922,6.36017322540283,1.76201999187469,0.884900152683258,0.0,5.41804218292236,0.0,0.386894524097443,397.939819335938,4.37700986862183,0.0,0.202374130487442,9.0,0.0,0.0,0.0,0.0,3.36283898353577,56.2904,2.78210639953613,16.0,10.9755020141602,0.0,0.0,10.0,1.50921308994293,0.0,0.93403172492981,0.0,0.338699907064438,469.010009765625,0.160541176795959,-0.279304414987564,1.21889996528625,-0.0395008027553558,0.0,14.0,0.0,14.0,0.0924028605222702,0.0,0.0,8.87444972991943,2.67000007629395,0.0,7.0,0.0,0.0,26.02,0.0308899004012346,13.0,252.0,0.661300122737885,9.55102062225342,-0.302484452724457,0.545332372188568,0.0,4.48148155212402,0.0495385676622391,2.47933888435364,0.0873396545648575,0.0,29.554723739624,0.0,0.0,125.723075866699,0.0,158.138996124268,0.0,103.675880432129,2.37100005149841,0.0,0.0,0.0,9.41802597045898,0.550412178039551,147.680541992188,0.0,11.3652772903442,0.0,13.3599882125854,0.0,-121.782814025879,26.0200004577637,0.0,14.1661853790283,-17.2232112884521,1.35105729103088,18.3323707580566,0.622008442878723,0.0,1.84945595264435,0.0,0.552608489990234,16.3323707580566,0.150490432977676,2.38298654556274,1.0,35.5199966430664,0.0,1.0,0.0,11.1661853790283,784.761596679688
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,2.0,1.6808,392.238128662109,0.0,0.0,0.0,350.513763427734,0.0,2.0,302.890960693359,30.0,34.0,0.0,2.0,253.846069335938,2.0,0.0,0.0,0.0592663437128067,2.0,0.666619539260864,0.0,0.0,-0.00691558886319399,0.0,-0.0337733179330826,0.0,0.0,6.0,0.00616881065070629,0.639220893383026,0.0,0.0,0.00406665913760662,0.0,0.0,0.0,0.649553239345551,0.0,2.03343915939331,122.0,360.989532470703,0.0,0.0,0.0,345.877746582031,0.0,9.0,0.0,0.0,0.444444447755814,17.6599426269531,0.0,0.0,0.975865602493286,0.0,0.308597147464752,0.0,0.0,0.0,0.0,0.0,39.4682006835938,0.0,0.0,4.32192802429199,25.7453880310059,4.0,0.0,387.954193115234,323.399932861328,14.0418062210083,10.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,7.0,0.0,3.48568892478943,0.0,0.0,10.0,0.800000011920929,0.0,0.777777777777778,0.0,9.0,0.0,0.0,9.14285714285714,11.1881418228149,0.0,2.0,-9.32647228240967,7.03813600540161,0.0,14.0040817260742,0.0,0.0,-1.5012332201004,10.0138263702393,0.0,7.0,2.0,7.24264049530029,0.0,5.08076667785645,11.8900003433228,4.37132024765015,0.283603489398956,2.56066012382507,1.55578660964966,5.29643678665161,1.43566012382507,34.0,7.65685415267944,0.0,0.0,0.70710676908493,4.91421365737915,2.47898054122925,0.364276707172394,0.0,3.12132024765015,0.0,0.213388353586197,404.905029296875,1.95710682868958,0.0,0.119638346135616,0.0,0.0,0.0,4.0,0.0,1.20710682868958,45.8214,0.728553414344788,7.0,10.8430604934692,0.0,0.0,0.0,0.426776707172394,4.0,0.239276692271233,0.0,0.0649877712130547,751.02001953125,0.228623703122139,-0.0541740208864212,-1.86699998378754,-0.00872010737657547,0.0,9.0,0.0,9.0,0.050284568220377,10.0,0.0,7.71452713012695,2.11999988555908,0.0,8.0,0.0,4.0,24.06,0.0599049739539623,2.0,165.0,0.935012221336365,10.0,-0.25824761390686,0.779429316520691,0.0,9.0,0.0338422954082489,9.14285755157471,0.0241344217211008,0.111111111938953,29.6158599853516,0.0,3.37623620033264,160.969512939453,0.0,124.101997375488,1.0,134.184722900391,3.28399991989136,0.0,0.0,0.0,5.82621002197266,0.552202105522156,26.9646492004395,0.0,21.8641395568848,0.0,10.7199764251709,0.0,-22.4778232574463,24.0599994659424,0.0,9.6923589706421,-3.61813688278198,0.0,8.66474056243896,0.0,0.0,0.0,0.0,0.364363610744476,7.66474103927612,0.168968960642815,0.0,0.0,49.010612487793,0.0,2.0,0.0,6.66474103927612,420.019256591797
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,2.0,-0.5783,84.2656784057617,0.0,0.0,0.0,68.8070449829102,0.0,2.0,0.0,12.0,12.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0596734099090099,0.0,0.944438815116882,0.0,0.0,-0.0337235257029533,0.0,0.0038868214469403,0.0,0.0,0.0,0.0,0.57969743013382,0.0,0.0,0.0,0.0,0.0,0.0,0.276304364204407,0.0,5.91907739639282,9.0,185.340423583984,0.0,0.0,0.0,127.63501739502,0.0,2.0,0.0,0.0,0.5,20.2966022491455,0.0,1.0,0.87850171327591,0.0,0.515679061412811,0.0,0.0,0.0,0.0,0.0,19.5755004882812,0.0,0.0,3.0,3.13792133331299,0.0,0.0,215.087371826172,112.127578735352,12.4668111801147,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.258198887109756,0.142657294869423,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,10.0696458816528,0.0,7.28307580947876,0.0,0.0,-3.79675316810608,5.86555194854736,0.0,14.113076210022,0.0,0.0,-1.91700160503387,29.746955871582,0.0,0.0,1.0,3.02456378936768,0.0,4.58894443511963,11.9989995956421,1.15262603759766,0.122758127748966,0.963611364364624,1.39133274555206,0.0,0.0,12.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,1.3928804397583,0.0,0.0,1.73205077648163,0.0,0.0,215.087371826172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.8744,0.0,0.0,3.31853032112122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.121498301625252,109.019996643066,0.419728100299835,-0.0633384957909584,-0.377700001001358,-0.0319799557328224,0.0,3.0,0.0,3.0,0.0023641767911613,4.0,0.0,1.64934551715851,1.46000003814697,0.0,1.0,0.0,0.0,29.26,0.08326106518507,2.0,9.0,0.87850171327591,4.0,-0.370959162712097,0.457973271608353,0.0,1.33333337306976,0.0509193763136864,,0.121498301625252,0.5,11.0543441772461,0.0,0.0,52.660774230957,0.0,52.0359992980957,0.0,27.4526805877686,-1.38499999046326,0.0,0.0,0.0,3.05230331420898,0.481266021728516,29.746955871582,0.0,8.74565601348877,0.0,4.71997594833374,0.0,-15.5074377059937,29.2600002288818,1.0,3.69235849380493,-7.82979106903076,0.0,3.33237051963806,0.577350258827209,0.0,0.0,0.0,0.330369263887405,0.0,0.263350993394852,0.0,1.0,7.09121704101562,0.0,2.0,0.0,0.0,103.269302368164
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,2.0,3.7486,1366.18395996094,0.0,0.333333343267441,12.0,1817.27648925781,0.0,2.0,1670.65222167969,29.0,86.0,0.0,2.0,1161.79333496094,0.0,0.0,0.0,0.0922558382153511,0.0,0.660817742347717,0.0,0.0,-0.0219810679554939,0.0,-0.0463068820536137,0.136082768440247,0.0,1.0,0.0321035832166672,0.550136566162109,0.368390560150146,0.0,-0.00403363490477204,0.0,0.0,0.0,1.34762632846832,0.0,3.07699227333069,274.0,10.062783241272,0.0481125228106976,0.0,12.0,603.278015136719,0.116352938115597,10.0,0.100000001490116,0.0,0.5,52.1133918762207,0.0,0.0,0.92122346162796,0.0,0.249430686235428,4.50854015350342,0.0,0.0,1.29484522342682,0.0,80.6044006347656,0.0,1.36088800430298,5.08746290206909,35.2330589294434,0.0,1.53873026371002,255.152603149414,307.706726074219,20.6178855895996,17.0,12.0,0.0,18.0,0.0,0.0,0.0,0.0,2.0,0.729695737361908,1.47816967964172,0.0,0.0,13.4320987654321,1.0,0.109108947217464,0.111111111111111,0.0,5.76,0.0,4.92204761505127,3.48444444444444,122.604316711426,0.0,0.0,-147.857299804688,9.86156463623047,0.0,34.970157623291,2.0,6.0,-15.7553882598877,39.4073524475098,0.0,2.0,2.0,10.593695640564,0.0,6.08218145370483,11.9985208511353,5.89441823959351,0.306717485189438,4.70290756225586,1.41562628746033,7.25204372406006,3.19262623786926,86.0,12.4138488769531,15.8385400772095,0.0,2.00318169593811,8.05855083465576,2.012535572052,1.32037937641144,0.0,7.5029935836792,0.0,0.750921726226807,460.835052490234,6.08022594451904,0.0,0.380648612976074,6.0,0.0,0.0,0.0,0.0,4.21766519546509,74.5348,3.41826200485229,24.0,13.038537979126,0.0,0.0,10.0,2.09337735176086,1.0,1.29687428474426,0.0,0.489942103624344,628.039978027344,0.154352858662605,-0.59085613489151,1.21580004692078,-0.0629604905843735,0.0,18.0,0.0,18.0,0.136348307132721,0.0,0.0,9.67837619781494,2.45000004768372,0.0,9.0,0.0,0.0,52.04,0.103357166051865,7.0,552.0,0.510057926177979,13.4320983886719,-0.301806271076202,0.615115225315094,0.0,5.76000022888184,0.0412157885730267,3.48444437980652,0.078776516020298,0.0,37.4415168762207,0.0,0.0,127.638145446777,0.0,255.062994003296,0.0,153.927963256836,1.65600001811981,0.0,0.0,0.0,10.3139400482178,0.460750102996826,245.089813232422,0.0,12.6384840011597,2.0,33.1454849243164,0.0,-295.571319580078,52.0400009155273,0.0,22.2358455657959,-31.4955081939697,2.9750542640686,33.4716911315918,1.35105729103088,2.0,3.38035488128662,0.0,0.404739648103714,37.3562355041504,0.102954588830471,4.61595249176025,2.0,74.5207672119141,0.0,2.0,0.0,24.1393203735352,1203.39184570312
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,2.0,0.7954,229.997955322266,0.0,0.0,0.0,196.198394775391,0.0,2.0,158.408325195312,22.0,26.0,0.0,1.0,121.230690002441,1.0,0.0,0.0,0.269802421331406,1.0,0.956603944301605,0.0,0.0,-0.116315901279449,0.0,-0.0998470187187195,0.0,0.0,5.0,0.111926056444645,0.601071834564209,0.0,0.333333343267441,-0.023603105917573,0.0,0.0,0.0,0.513016819953918,0.0,4.49757528305054,74.0,255.628387451172,0.0,0.0,0.0,327.812713623047,0.0,7.0,0.0,0.0,0.428571432828903,32.4985580444336,0.0,0.0,0.826851785182953,0.0,0.427290380001068,0.0,0.0,0.0,0.0,0.0,30.042200088501,0.0,0.0,4.0,11.6042242050171,4.0,0.0,305.851715087891,281.575714111328,15.5685291290283,8.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,5.0,0.0,1.21947848796844,0.0,0.0,8.0,0.75,0.0,0.714285714285714,1.0,7.0,0.0,15.5029811859131,7.2,17.8832759857178,0.0,0.0,-16.463846206665,6.4919810295105,0.0,15.9982585906982,0.0,0.0,-6.02836084365845,61.6537551879883,0.0,5.0,1.0,5.39099597930908,0.0,3.72817587852478,11.9963550567627,3.10068488121033,0.383768320083618,1.68953263759613,1.58305931091309,4.50879764556885,0.877853214740753,26.0,6.24264049530029,0.0,0.0,0.413011431694031,3.91421365737915,0.91597181558609,0.219874396920204,0.0,2.41421365737915,0.0,0.104443646967411,294.421295166016,1.45710682868958,0.0,0.0322748608887196,0.0,0.0,0.0,2.0,1.0,0.853553414344788,32.8128,0.478553384542465,5.0,9.22073364257812,0.0,0.0,0.0,0.25,2.0,0.125,0.0,0.141047045588493,385.019989013672,0.0993382781744003,-0.129851877689362,-1.10430002212524,-0.0475462377071381,1.0,7.0,0.0,7.0,0.0920869782567024,8.0,0.0,7.79174518585205,1.89999997615814,0.0,6.0,0.0,4.0,29.46,0.0556373111903667,0.0,84.0,0.858952939510345,8.0,-0.41832822561264,0.790776252746582,0.0,7.0,0.0437226071953773,7.19999980926514,0.173148199915886,0.0,21.4991016387939,0.0,1.76976454257965,108.90616607666,0.0,104.063997268677,0.0,100.262077331543,0.66100001335144,0.0,0.0,0.0,5.54356479644775,0.526176929473877,50.223331451416,0.0,17.2208976745605,0.0,9.54893779754639,0.0,-46.2370147705078,29.4599990844727,0.0,7.99627590179443,-16.9300289154053,0.0,6.99627590179443,0.0,0.0,0.0,0.0,0.455810546875,6.10656118392944,0.227923065423965,0.0,0.0,24.4863700866699,0.0,2.0,0.0,4.66418409347534,251.499176025391
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.0,1.4313,198.32487487793,0.0,0.0,0.0,230.946090698242,0.0,1.0,79.263427734375,18.0,24.0,0.0,0.0,0.0,4.0,0.0,0.0,0.168171614408493,0.0,0.607770144939423,0.0,0.0,-0.0867317318916321,0.0,-0.0128095149993896,0.0,0.0,0.0,0.0154554387554526,0.482839912176132,0.0,0.0,0.0,0.0,0.0,0.0,1.06886148452759,0.0,0.0,24.0,254.013122558594,0.0,0.0,0.0,159.796249389648,0.0,3.0,0.0,0.0,0.333333343267441,18.9125232696533,0.0,0.0,0.933382332324982,0.0,0.77616161108017,0.0,0.0,0.0,0.61237245798111,0.0,26.8162994384766,0.0,0.20412415266037,3.58496260643005,6.49230432510376,3.0,0.0,290.951751708984,141.794326782227,10.101185798645,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,1.11237239837646,0.963931262493134,0.0,0.20412415266037,6.0,0.5,0.0,0.2,1.0,1.63265306122449,0.0,16.9539222717285,5.33333333333333,12.1118259429932,0.0,0.0,-5.90265655517578,7.49042320251465,0.0,15.9949159622192,0.0,0.0,-2.88915276527405,21.8432884216309,1.0,1.0,0.0,4.90824842453003,0.0,4.65437078475952,11.8900003433228,2.11237239837646,0.118683159351349,2.31649661064148,1.46915674209595,0.0,0.61237245798111,24.0,5.207106590271,0.0,0.0,0.0,2.56066012382507,1.24229311943054,0.0,0.0,2.91421365737915,0.0,0.0,306.047119140625,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.762,0.0,3.0,4.54573678970337,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.112655453383923,259.010009765625,0.273287534713745,-0.0549022443592548,0.981800019741058,-0.0268728099763393,0.0,5.0,0.0,5.0,0.13202939927578,6.0,0.0,2.23458218574524,1.89999997615814,0.0,2.0,0.0,0.0,9.23,0.235134929418564,0.0,28.0,0.887344539165497,6.0,-0.378271877765656,0.432444274425507,1.0,1.63265311717987,0.0308065917342901,5.33333349227905,0.0666176527738571,2.44948983192444,17.603515625,0.0,0.0,95.400291442871,0.0,76.0539979934692,0.0,46.4930000305176,1.32000005245209,0.0,0.0,0.0,3.31208181381226,0.442522644996643,36.9386405944824,3.36358571052551,15.0344839096069,0.0,6.77446889877319,0.0,-18.0019187927246,9.22999954223633,0.0,5.66418409347534,-8.81133651733398,1.06066012382507,7.99627590179443,1.56066012382507,0.0,0.353553384542465,0.0,0.543794214725494,3.0,0.123332180082798,0.0,0.0,14.0052080154419,0.353553384542465,1.0,0.0,0.0,208.438781738281
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,1.4215,64.7898406982422,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,5.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.617235898971558,0.0,0.0,-0.0697282329201698,0.0,0.0174320582300425,0.0,0.0,1.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.319797992706299,0.0,26.362642288208,6.0,-42.9451141357422,0.0,0.0,0.0,96.561279296875,0.0,2.0,0.0,0.0,0.5,41.7314300537109,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,16.4382991790771,0.0,0.0,2.58496260643005,0.901275336742401,0.0,0.0,140.624435424805,41.8850288391113,14.3933076858521,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.15111446380615,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,0.0,40.5810012817383,0.0,59.5121383666992,0.0,0.0,-17.7257099151611,6.53172636032104,0.0,34.9701538085938,0.0,0.0,-8.86285495758057,0.0,0.0,0.0,0.0,2.97489356994629,0.0,4.95766448974609,11.9994735717773,1.60356748104095,0.106990084052086,0.909137308597565,1.60664367675781,0.0,0.0,6.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.569903910160065,0.0,0.0,0.70710676908493,0.0,0.0,324.193969726562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.573,0.0,0.0,1.69786155223846,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.566233694553375,10.0200004577637,0.335659831762314,-0.168652877211571,1.07290005683899,-0.0843264386057854,0.0,2.0,0.0,2.0,0.185354650020599,2.0,0.0,0.808159649372101,1.35000002384186,0.0,1.0,0.0,0.0,0.0,0.188353389501572,0.0,4.0,0.433766335248947,3.0,-0.18513411283493,0.129197433590889,0.0,2.0,0.0443972088396549,0.0,0.0,0.0,7.45358610153198,0.0,0.0,45.5895919799805,0.0,82.9169979095459,0.0,13.5788745880127,1.51900005340576,0.0,0.0,0.0,4.66622352600098,0.806643664836884,183.569549560547,0.0,3.0264139175415,2.0,18.4255065917969,0.0,-54.6762466430664,0.0,0.0,5.90347480773926,-27.3381233215332,0.0,8.71275329589844,0.0,2.0,0.0,0.0,0.400000005960464,0.0,0.500762104988098,0.0,0.0,2.74642729759216,0.0,0.0,0.0,0.0,91.8749542236328
+InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,5.0,0.4458,1621.07409667969,0.0,0.328532844781876,16.0,2306.42822265625,0.0,7.0,2340.3525390625,36.0,102.0,0.0,5.0,1886.13647460938,0.0,0.0,0.0,0.331382423639297,4.0,0.8958380818367,0.0,0.0,-0.218105524778366,0.0,0.0462476462125778,0.213173180818558,0.0,0.0,-0.00252450932748616,0.469507962465286,0.40759339928627,0.0,0.0320469290018082,0.0,0.0,0.0,1.4846225976944,0.0,4.06255054473877,307.0,188.592819213867,0.0801875367760658,0.0,6.0,1220.54895019531,0.118465080857277,10.0,0.57235711812973,2.0,0.5,77.9570846557617,3.76302933692932,0.0,0.777711808681488,0.0,0.139427900314331,8.66150188446045,0.0,0.0,1.17085099220276,0.0,70.2317962646484,1.0,1.62696886062622,5.24792766571045,31.3092403411865,2.0,1.97110533714294,365.252014160156,822.65869140625,40.0630035400391,19.0,6.0,0.0,21.0,2.0,0.0,0.0,0.0,1.0,0.578846037387848,0.725392878055573,0.0,0.0,13.9591836734694,1.0,0.093932494521141,0.0476190476190476,0.0,5.78,0.0,3.63835096359253,2.88,95.7335891723633,0.0,4.0,-215.621185302734,10.8326835632324,0.0,14.0106678009033,1.0,1.0,-20.535228729248,120.460441589355,0.0,1.0,7.0,10.2735023498535,0.0,5.57485389709473,11.994384765625,6.18140935897827,0.214487865567207,4.7612886428833,1.35107266902924,6.08364343643188,3.44855713844299,102.0,13.4054126739502,8.4934778213501,2.0,2.51151442527771,9.14786720275879,2.62069654464722,1.75686252117157,0.0,8.48842716217041,0.0,0.997799277305603,421.450744628906,7.0207691192627,0.0,0.55283260345459,5.0,0.0,0.0,0.0,0.0,6.17600011825562,68.9132,4.92845678329468,31.0,10.7840929031372,0.0,0.0,5.0,3.52726078033447,2.0,2.1840455532074,0.0,0.32599288225174,1102.06994628906,0.243015021085739,-0.734235167503357,-0.851700007915497,-0.0699267461895943,0.0,21.0,0.0,21.0,0.147718459367752,0.0,1.0,6.67877340316772,2.00999999046326,0.0,9.0,0.0,0.0,131.08,0.137667834758759,6.0,670.0,0.67400711774826,13.9591836929321,-0.314211636781693,1.51806926727295,0.0,5.78000020980835,0.0739290937781334,2.88000011444092,0.22228816151619,0.0,40.1554794311523,0.0,0.0,197.934143066406,0.0,242.180995941162,2.18224716186523,445.807952880859,-0.119999997317791,0.0,0.0,0.0,21.7105884552002,0.416294753551483,176.6591796875,0.0,20.5645198822021,0.0,21.5199165344238,0.0,-397.890258789062,121.839996337891,0.0,22.8280372619629,-37.8940849304199,3.07395315170288,33.8217811584473,1.36557853221893,0.0,5.23067235946655,0.0,0.465269982814789,35.1265335083008,0.0840854421257973,7.55215978622437,1.0,68.078742980957,0.0,5.0,4.0,31.1541519165039,1365.42236328125
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,1.0,5.2171,1191.30029296875,1.0,0.284517794847488,12.0,1572.40515136719,0.0,0.0,1460.42578125,25.0,90.0,0.0,0.0,1075.4404296875,0.0,0.0,0.0,0.232480511069298,0.0,0.965000927448273,0.0,0.0,-0.0574504658579826,0.0,-0.0544153526425362,0.151374712586403,0.5,0.0,0.0108154136687517,0.548027992248535,0.291233360767365,0.333333343267441,-0.0737953186035156,0.0,0.0,0.0,0.893443703651428,0.0,0.830720663070679,316.0,-127.471900939941,0.0518340393900871,0.0,12.0,589.209655761719,0.0881382301449776,11.0,0.0,0.0,0.454545468091965,53.765323638916,0.0,0.0,0.97320032119751,0.0,0.305923640727997,3.08133912086487,0.0,0.0,0.91360330581665,0.0,15.7361001968384,0.0,1.06673061847687,5.16992521286011,26.5926284790039,0.0,1.11805987358093,229.025894165039,230.467666625977,16.487117767334,18.0,12.0,0.0,19.0,0.0,0.0,0.0,0.0,3.0,0.591416001319885,1.65868639945984,0.0,0.0,14.409972299169,0.833333313465118,0.0509984381496906,0.157894736842105,1.0,6.43786982248521,0.0,4.80050897598267,3.99583766909469,208.737915039062,0.0,0.0,-210.051956176758,9.72992134094238,1.0,34.9698524475098,0.0,5.0,-21.8272724151611,15.6918544769287,0.0,3.0,0.0,10.4811973571777,0.0,3.56416296958923,11.8500003814697,5.69029808044434,0.351344585418701,4.27145290374756,1.42414104938507,6.39426708221436,2.69974112510681,90.0,13.1209554672241,13.0106897354126,0.0,1.76791286468506,8.55855083465576,1.60061204433441,1.06872153282166,0.0,7.91611242294312,0.0,0.533206284046173,569.831848144531,6.07945203781128,0.0,0.22688926756382,7.0,0.0,0.0,0.0,0.0,4.59700202941895,71.8,3.56158638000488,25.0,12.5830726623535,0.0,0.0,12.0,2.30855226516724,0.0,1.36995851993561,2.0,0.608852922916412,370.059997558594,0.127203583717346,-0.612685739994049,1.2878999710083,-0.063666433095932,0.0,19.0,0.0,19.0,0.219878777861595,3.0,0.0,10.0890169143677,2.11999988555908,0.0,10.0,0.0,0.0,55.05,0.0710036158561707,16.0,667.0,0.39114710688591,14.4099721908569,-0.358482837677002,0.393609464168549,0.0,6.43787002563477,0.0281578991562128,3.99583768844604,0.0267996918410063,0.0,33.6535491943359,0.0,0.0,134.10009765625,0.0,277.041993141174,0.0,134.944274902344,4.76300001144409,0.0,0.0,0.0,9.65359783172607,0.482550531625748,356.497802734375,0.0,11.6644487380981,2.0,36.1089019775391,0.0,-358.742004394531,43.3699989318848,0.0,24.8407764434814,-37.278205871582,2.78576731681824,36.9063415527344,1.39516818523407,2.0,3.45401000976562,0.0,0.393562525510788,38.7280426025391,0.125786408782005,4.3356409072876,0.0,53.6035690307617,0.0,3.0,0.0,34.7267036437988,1047.96740722656
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,3.0,0.6393,128.020935058594,0.0,0.0,0.0,116.228851318359,0.0,3.0,68.804931640625,11.0,20.0,0.0,2.0,37.8926086425781,0.0,0.0,0.0,0.231235846877098,2.0,0.881711483001709,0.0,0.0,-0.199081853032112,0.0,0.109469585120678,0.0,0.0,0.0,-0.0193323809653521,0.633412063121796,0.0,0.5,-0.00667327595874667,0.0,0.0,0.0,8.28217089292593e-05,0.0,3.43805575370789,31.0,67.866096496582,0.0,0.0,0.0,282.846405029297,0.0,4.0,0.0,1.0,0.5,48.0316734313965,0.0,0.0,0.597806334495544,0.0,0.34726619720459,0.0,0.0,0.0,0.0263523142784834,0.0,19.2166004180908,2.0,0.0186339002102613,3.58496260643005,3.84819340705872,0.0,0.0,184.770935058594,173.23828125,20.8977966308594,6.0,0.0,1.0,5.0,0.0,0.0,1.0,0.0,2.0,0.0456435456871986,0.429942488670349,0.0,0.0,6.0,1.0,0.0,0.4,1.0,3.2,0.0,11.8874759674072,5.33333333333333,35.2673568725586,0.0,0.0,-33.0661125183105,5.55851697921753,0.0,15.9982585906982,0.0,0.0,-8.18563270568848,121.332099914551,0.0,2.0,2.0,3.13991904258728,0.0,4.0085973739624,11.9965486526489,1.3216814994812,0.36646956205368,0.589670360088348,1.74197459220886,0.0,0.194963529706001,20.0,4.99156379699707,0.5,1.0,0.0789344683289528,2.77005553245544,0.912891387939453,0.0,0.0,2.18252205848694,0.0,0.0,180.343688964844,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.577350258827209,21.6375,0.0,3.0,5.12789916992188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.387518137693405,70.0299987792969,0.178024441003799,-0.363330811262131,0.655700027942657,-0.0899438336491585,1.0,5.0,0.0,5.0,0.299426376819611,6.0,0.0,4.21492481231689,1.46000003814697,0.0,3.0,0.0,2.0,53.31,1.6151196177816e-05,6.0,32.0,0.612481832504272,6.0,-0.344972491264343,0.57425320148468,0.0,3.20000004768372,0.069272369146347,5.33333349227905,0.402193695306778,0.0,11.317964553833,0.0,1.0,55.7409172058105,0.0,82.0379981994629,0.0,52.2617950439453,0.949999988079071,0.0,0.0,0.333333343267441,6.304358959198,0.609258353710175,116.904838562012,0.0,7.38203477859497,0.0,7.90892601013184,0.0,-109.608108520508,53.310001373291,0.0,6.16246128082275,-27.1338748931885,0.288675129413605,7.21349287033081,0.40824830532074,0.0,0.288675129413605,0.0,0.499304175376892,3.49827718734741,0.298696279525757,0.0,0.0,8.97641181945801,0.0,3.0,0.0,2.49827718734741,143.075759887695
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.0,2.8514,1673.32006835938,0.0,0.36982524394989,0.0,2364.078125,0.0,3.0,2060.90991210938,24.0,86.0,0.0,0.0,1696.76635742188,0.0,0.0,0.0,0.43500217795372,0.0,0.860360383987427,0.0,0.0,-0.228622242808342,0.0641500279307365,0.0984530672430992,0.347716152667999,0.25,2.0,-0.0228299684822559,0.377504646778107,0.615596115589142,0.0,-0.199142158031464,0.0,0.0,0.0,1.49439382553101,0.0372678004205227,0.0,183.0,-10.4004716873169,0.184332758188248,0.0,0.0,548.936340332031,0.278502225875854,7.0,0.0,2.0,0.428571432828903,46.0943565368652,0.0,0.0,0.822773337364197,0.0,0.230439200997353,4.24264049530029,0.0,1.15470051765442,2.3341372013092,0.0,68.1818008422852,2.0,3.6075336933136,5.0,20.0712451934814,0.0,4.68471479415894,221.806198120117,268.180694580078,11.9714612960815,16.0,0.0,2.0,17.0,1.0,0.0,0.0,0.0,2.0,3.56898164749146,10.4619903564453,0.0,0.892755091190338,12.4567474048443,0.75,0.149249538779259,0.117647058823529,0.0,4.3491124260355,0.0,6.87109088897705,2.48828125,105.424812316895,0.0,0.0,-127.466674804688,13.2399339675903,0.0,34.9710578918457,0.0,0.0,-15.4922342300415,80.4631881713867,2.0,2.0,0.0,11.1137495040894,1.0,5.94171857833862,11.9985370635986,6.59340715408325,0.199546992778778,7.77732419967651,1.34790503978729,3.96540641784668,4.03246784210205,86.0,11.9222850799561,6.87156677246094,0.0,3.24216198921204,7.39966535568237,1.89935302734375,2.48183035850525,0.0,7.7590389251709,0.730296730995178,1.46552443504333,373.549652099609,5.42431783676147,0.0,0.995282053947449,0.0,0.0,0.0,0.0,0.0,4.68657207489014,62.8682,3.92355966567993,24.0,8.4715747833252,0.0,0.0,2.0,2.06961703300476,2.0,1.42892241477966,2.0,0.511453926563263,385.070007324219,0.224203065037727,-0.61838698387146,3.23449993133545,-0.0751584395766258,0.0,17.0,0.0,17.0,0.356682658195496,5.0,0.0,5.0778284072876,1.67999994754791,0.0,6.0,0.0,0.0,62.68,0.176400944590569,5.0,405.0,0.488546073436737,12.4567470550537,-0.27961865067482,0.590689599514008,1.0,4.34911251068115,0.026368111371994,2.48828125,0.177226677536964,0.0,33.3183441162109,0.0,0.0,100.702865600586,0.0,292.5299949646,0.0,121.757476806641,2.26799988746643,0.0,0.0,0.0,5.43519735336304,0.513789713382721,232.206665039062,0.0,16.1816558837891,3.0,47.1749382019043,0.0,-280.755645751953,62.6800003051758,1.0,27.6350154876709,-34.1228981018066,3.06982517242432,75.3890151977539,2.35380864143372,3.0,5.29395484924316,0.0,0.456610709428787,42.1041107177734,0.273214757442474,8.15641498565674,0.0,42.9556312561035,0.353553384542465,4.0,2.0,39.1493873596191,1417.59130859375
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,3.0,1.2951,1181.72888183594,0.0,0.191638320684433,15.0,1709.78369140625,0.0,4.0,1499.60827636719,32.0,78.0,0.0,2.0,1006.52691650391,0.0,0.0,0.0,0.229221642017365,2.0,0.632970452308655,0.0,0.0,-0.166599407792091,0.078567422926426,0.0858691334724426,0.37359693646431,0.0,6.0,-0.0481136068701744,0.579231023788452,0.648104131221771,0.0,0.00713324500247836,0.0,0.0,0.0,0.877125680446625,0.0430331490933895,6.06188249588013,166.0,316.169616699219,0.219020053744316,0.0,0.0,569.265747070312,0.315344512462616,7.0,0.0,1.0,0.428571432828903,37.2047309875488,0.63245552778244,0.25,0.894228875637054,0.0,0.234623789787292,2.80396580696106,0.0,0.0,1.14936113357544,0.0,45.557300567627,1.0,1.88137233257294,4.80735492706299,20.3524570465088,3.0,2.49494576454163,383.911346435547,483.883758544922,22.7002296447754,14.0,0.0,0.0,16.0,3.0,0.0,0.0,0.0,0.0,0.47747141122818,3.15204524993896,0.0,0.0,9.2421875,0.75,0.0940491408109665,0.0,0.0,3.53875236294896,0.0,1.8588547706604,1.546875,30.5957660675049,0.0,2.0,-38.5630531311035,10.0911874771118,0.0,14.0089263916016,0.0,0.0,-6.55100250244141,47.771842956543,0.0,0.0,3.0,8.42190551757812,0.0,5.55966711044312,11.9944229125977,5.70203447341919,0.248126536607742,4.62896919250488,1.5227313041687,5.41658639907837,3.7165515422821,78.0,9.54360580444336,8.9062271118164,1.0,3.01035833358765,6.84333658218384,2.17667031288147,2.3822820186615,0.0,6.28625202178955,0.0,1.39094066619873,403.881256103516,5.43360376358032,0.0,0.935019969940186,0.0,0.0,0.0,0.0,0.0,4.78612565994263,52.9034,4.15251350402832,21.0,9.0932445526123,0.0,0.0,0.0,2.7225456237793,6.0,1.9376163482666,0.0,0.149986207485199,974.039978027344,0.239372238516808,-0.18904335796833,-1.77540004253387,-0.0321142487227917,0.0,16.0,0.0,16.0,0.109640255570412,0.0,0.0,6.03944873809814,2.11999988555908,0.0,6.0,0.0,0.0,56.94,0.0964590460062027,3.0,272.0,0.850013792514801,9.2421875,-0.296101897954941,1.07136154174805,0.0,3.53875231742859,0.0502603240311146,1.546875,0.105771094560623,0.0,34.0022735595703,0.0,0.0,173.394760131836,0.0,176.137996673584,0.333333343267441,218.547592163086,0.861999988555908,1.0,0.0,0.0,10.2526292800903,0.532084286212921,67.7417373657227,0.0,22.977725982666,0.0,15.4399518966675,0.0,-85.3820190429688,53.7000007629395,1.0,17.3294811248779,-14.5045003890991,2.1363730430603,25.5756320953369,0.894173979759216,0.0,3.67258810997009,0.0,0.41141602396965,23.1880264282227,0.149167090654373,5.36710071563721,0.0,40.9762992858887,0.0,2.0,3.0,16.3570995330811,984.851196289062
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,4.0,2.5352,1281.28930664062,0.0,0.319035589694977,12.0,1750.05871582031,0.0,2.0,1759.42346191406,34.0,90.0,0.0,2.0,1331.70654296875,2.0,0.0,0.0,0.340085357427597,0.0,0.787654519081116,0.0,0.0,-0.178155511617661,0.0,-0.0531510189175606,0.136082768440247,0.0,0.0,0.0924159958958626,0.622000992298126,0.310875236988068,0.0,-0.0247300174087286,0.0,0.0,0.0,0.598109781742096,0.0,1.57158720493317,264.0,221.924850463867,0.0481125228106976,0.0,12.0,854.807067871094,0.0714758932590485,9.0,0.111111111938953,0.0,0.444444447755814,57.6359176635742,0.0,0.0,0.844451546669006,0.0,0.222817689180374,5.26933193206787,0.0,0.0,0.945359408855438,0.0,79.8580017089844,0.0,1.10783922672272,5.16992521286011,48.0017623901367,0.0,1.17347240447998,385.383331298828,600.224670410156,27.5547962188721,18.0,12.0,0.0,19.0,0.0,0.0,0.0,0.0,3.0,0.451184451580048,0.950625002384186,0.0,0.0,14.409972299169,0.800000011920929,0.0670614913105965,0.157894736842105,2.0,6.43786982248521,0.0,3.42027568817139,3.32179930795848,89.7128448486328,0.0,0.0,-139.725463867188,10.0171718597412,0.0,15.9982633590698,2.0,6.0,-16.5097770690918,85.3714828491211,0.0,3.0,2.0,10.4352989196777,0.0,4.9990086555481,11.9961957931519,5.52816295623779,0.314833074808121,3.91345882415771,1.59182405471802,5.46963167190552,2.800288438797,90.0,13.1209554672241,15.0080585479736,0.0,1.78141415119171,8.65139675140381,3.28670406341553,1.17809188365936,0.0,7.43748807907104,0.0,0.634576857089996,463.470336914062,6.52149343490601,0.0,0.333140581846237,6.0,0.0,0.0,0.0,0.0,4.89777135848999,73.8068,3.8245849609375,28.0,15.7350473403931,0.0,0.0,10.0,2.57619261741638,0.0,1.61506271362305,0.0,0.297824412584305,919.039978027344,0.208877921104431,-0.463853865861893,-0.975000023841858,-0.0548083670437336,0.0,19.0,0.0,19.0,0.094812586903572,2.0,0.0,11.8502340316772,2.55999994277954,0.142857149243355,8.0,0.0,0.0,70.5,0.0380113087594509,16.0,613.0,0.702175617218018,14.4099721908569,-0.375982999801636,1.09362053871155,0.0,6.43787002563477,0.0502053536474705,3.32179927825928,0.155548423528671,0.111111111938953,39.1126861572266,0.0,2.41317749023438,211.51448059082,0.0,228.165994644165,0.0,329.428375244141,0.882000029087067,0.0,0.0,2.7623987197876,15.1232242584229,0.60947972536087,163.458480834961,0.0,20.0033111572266,0.0,20.268913269043,0.0,-254.582397460938,70.5,0.0,20.660737991333,-30.0811214447021,2.99437594413757,27.9931087493896,1.13807117938995,0.0,4.12112474441528,0.0,0.360343307256699,31.100040435791,0.0797325149178505,5.2467827796936,2.0,87.0321197509766,0.0,4.0,0.0,23.9931087493896,1113.48059082031
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,3.0,1.6407,425.020660400391,0.0,0.0,0.0,413.209442138672,0.0,3.0,355.222473144531,27.0,40.0,0.0,0.0,286.608489990234,2.0,1.0,0.0,0.242558270692825,0.0,0.92537635564804,0.0,0.0,-0.122599929571152,0.0,-0.0325556173920631,0.0,0.0,4.0,0.0491257160902023,0.583080410957336,0.0,0.0,-0.00329730822704732,0.0,0.0,0.0,0.487628936767578,0.0,3.3359751701355,137.0,282.662841796875,0.0,0.0,0.0,403.978942871094,0.0,9.0,0.0,0.0,0.444444447755814,32.604362487793,0.0,0.0,0.861439764499664,0.0,0.325070351362228,0.0,0.0,0.0,0.113807119429111,0.0,41.2243003845215,1.0,0.0743570029735565,4.45943164825439,20.60573387146,1.0,0.0525783412158489,373.561920166016,324.916748046875,16.2811317443848,11.0,0.0,2.0,10.0,0.0,0.0,0.0,0.0,6.0,0.115470051765442,1.99798226356506,0.0,0.0,11.0,0.800000011920929,0.0,0.6,0.0,8.1,0.0,12.8495960235596,7.90123456790123,42.2190704345703,0.0,0.0,-36.7213134765625,7.39358568191528,0.0,16.0059261322021,0.0,0.0,-7.58150386810303,64.3558197021484,0.0,6.0,0.0,7.28580331802368,0.0,3.599769115448,11.9886302947998,4.0146689414978,0.413592308759689,2.47290444374084,1.44689917564392,6.10058832168579,1.35311305522919,40.0,8.52709770202637,0.0,0.0,0.699366331100464,5.30806064605713,1.12837469577789,0.360025495290756,0.0,3.71630859375,0.0,0.171420574188232,400.105163574219,2.49740028381348,0.0,0.0840241983532906,0.0,0.0,0.0,4.0,0.0,1.30047678947449,46.461,0.794575989246368,9.0,14.0265617370605,0.0,0.0,0.0,0.473461717367172,4.0,0.267537385225296,1.0,0.195708736777306,566.030029296875,0.0804455652832985,-0.170223578810692,-1.41349995136261,-0.0351444631814957,0.0,10.0,0.0,10.0,0.286292612552643,11.0,0.0,12.4105577468872,2.00999999046326,0.0,8.0,0.0,6.0,32.67,0.0347646810114384,5.0,206.0,0.804291248321533,11.0,-0.360256940126419,0.699556589126587,0.0,8.10000038146973,0.0350538231432438,7.90123462677002,0.138560235500336,0.125,27.7506885528564,0.0,3.32753610610962,173.504928588867,0.0,140.10099697113,0.0,150.911148071289,2.51099991798401,1.0,0.0,0.0,7.56195068359375,0.465237528085709,90.8990707397461,0.0,20.4293117523193,0.0,12.4944448471069,0.0,-79.0622100830078,32.6699981689453,1.0,11.1906356811523,-16.3232307434082,0.492799282073975,11.218207359314,0.288675129413605,0.0,0.348461717367172,0.0,0.398581266403198,10.2179288864136,0.239992961287498,0.246399641036987,0.0,41.4609336853027,0.0,3.0,0.0,7.66446256637573,440.103668212891
+InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,4.0,2.0892,1789.49853515625,0.0,0.505908012390137,12.0,2663.41528320312,0.0,4.0,2828.48803710938,32.0,114.0,0.0,0.0,2224.81469726562,0.0,0.0,0.0,0.355355232954025,0.0,0.766044318675995,0.0,0.0,-0.201447501778603,0.0,0.00305889965966344,0.25738850235939,0.200000002980232,2.0,0.148666232824326,0.540975868701935,0.549626410007477,0.0,-0.178984403610229,0.0,0.0,0.0,1.4125884771347,0.0,0.923212885856628,324.0,132.237121582031,0.0909108966588974,0.0,12.0,753.075317382812,0.164997741580009,9.0,0.0,2.0,0.444444447755814,51.5314865112305,0.0,0.0,0.83276516199112,0.0,0.199459344148636,6.12046384811401,0.0,0.0,1.39484524726868,0.0,81.3386001586914,2.0,1.99653136730194,5.32192802429199,36.5557556152344,2.0,2.58968877792358,340.950531005859,467.124389648438,24.688045501709,20.0,12.0,0.0,23.0,2.0,0.0,0.0,0.0,0.0,0.58117014169693,0.605283975601196,0.0,0.0,13.648393194707,0.800000011920929,0.139145389199257,0.0,0.0,5.32525951557093,0.0,6.55515336990356,2.2032,114.722244262695,0.0,0.0,-157.17692565918,10.2324371337891,0.0,15.995924949646,4.0,4.0,-14.7548713684082,91.9229736328125,0.0,0.0,0.0,10.7439393997192,0.0,5.55814838409424,11.9943332672119,6.54972457885742,0.293889671564102,5.03989744186401,1.49255609512329,11.9822311401367,3.89605355262756,114.0,13.6898698806763,18.7522296905518,0.0,2.86801719665527,9.75401973724365,2.15131521224976,2.11573004722595,1.0,8.93412971496582,0.0,1.2546558380127,457.740966796875,8.33690071105957,0.0,0.810561120510101,8.0,0.0,0.0,0.0,0.0,7.33525800704956,68.1914,6.37495088577271,38.0,12.9684314727783,0.0,0.0,8.0,4.51003742218018,0.0,3.4800341129303,2.0,0.37971094250679,845.039978027344,0.165888622403145,-0.520228683948517,0.777999997138977,-0.0488360933959484,0.0,23.0,0.0,23.0,0.249410271644592,0.0,0.0,9.40452766418457,2.77999997138977,0.0,8.0,0.0,0.0,40.62,0.10892516374588,18.0,716.0,0.620289087295532,13.6483936309814,-0.274272263050079,0.849836349487305,0.0,5.32525968551636,0.0449147969484329,2.20320010185242,0.167234867811203,0.0,39.9655151367188,0.0,0.0,187.408218383789,0.0,252.187994003296,0.0,256.761444091797,0.363999992609024,0.0,0.0,0.0,13.5701284408569,0.512449443340302,208.713424682617,0.0,17.6744842529297,0.0,22.268913269043,0.0,-285.950958251953,40.6199989318848,2.0,24.6889133453369,-26.8434410095215,3.78775095939636,37.1005973815918,1.26256453990936,0.0,6.66115188598633,0.0,0.439130693674088,42.4289665222168,0.181211099028587,10.4796323776245,0.0,78.1038208007812,0.0,4.0,0.0,36.6504020690918,1461.90258789062
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,2.0,1.0978,328.346710205078,0.0,0.0,6.0,387.7119140625,0.0,0.0,254.883850097656,14.0,36.0,0.0,2.0,62.6283111572266,0.0,0.0,0.0,0.110546119511127,2.0,0.637303650379181,0.0,0.0,-0.0325078591704369,0.0,-0.00534715643152595,0.0833333358168602,0.200000002980232,0.0,-0.00383768999017775,0.474775850772858,0.16666667163372,0.0,-0.0499259009957314,0.0,0.0,0.0,6.54085008378047e-09,0.0,10.0288095474243,58.0,43.5792961120605,0.0277777779847383,0.0,6.0,269.017120361328,0.0248451996594667,5.0,0.0,0.0,0.400000005960464,53.6303749084473,0.0,0.0,0.545425415039062,2.0,0.429665774106979,0.333333343267441,0.0,0.0,0.172132596373558,0.0,34.1668014526367,0.0,0.135756701231003,4.0,6.04775810241699,0.0,0.137870818376541,182.151016235352,152.785369873047,21.1305847167969,8.0,6.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.149071201682091,0.076839841902256,0.0,0.0,6.125,0.666666686534882,0.0,0.0,0.0,2.52,0.0,15.0752372741699,1.8,44.4430999755859,0.0,0.0,-37.2781639099121,6.77386045455933,0.0,15.9959173202515,0.0,2.0,-10.4234218597412,145.792404174805,0.0,0.0,2.0,4.20382833480835,0.0,4.62259387969971,11.8500003814697,2.2685809135437,0.239245519042015,1.51639783382416,1.12618744373322,3.30192732810974,0.849709272384644,36.0,5.98312759399414,5.65685415267944,0.0,0.452632397413254,3.78769373893738,1.79535222053528,0.286066293716431,0.0,3.3650438785553,0.0,0.0496903993189335,174.930328369141,2.30453038215637,0.0,0.0,4.0,0.0,0.0,0.0,2.0,1.4267463684082,29.7716,1.30473780632019,7.0,5.16391563415527,0.0,0.0,6.0,0.333333343267441,0.0,0.0,0.0,0.432060778141022,140.020004272461,0.347672641277313,-0.362405717372894,0.277200013399124,-0.101332977414131,0.0,8.0,0.0,8.0,0.120624952018261,0.0,0.0,3.36856341362,1.89999997615814,0.0,4.0,0.0,0.0,40.46,1.26664545518906e-09,8.0,62.0,0.567939221858978,6.125,-0.361396819353104,0.476378351449966,0.0,2.51999998092651,0.0658842772245407,1.79999995231628,0.454574584960938,0.0,16.164758682251,0.0,0.0,58.4199714660645,0.0,104.063997268677,0.0,49.0017395019531,0.653999984264374,0.0,0.0,0.0,6.77705907821655,0.462286442518234,138.571716308594,0.0,6.559241771698,0.0,9.54893779754639,,-116.231750488281,40.4599990844727,0.0,8.66418361663818,-32.4997901916504,0.81649661064148,11.3283681869507,0.577350258827209,0.0,0.760079681873322,0.0,0.189125180244446,8.32836818695068,0.259644895792007,1.13807117938995,0.0,11.2116737365723,0.0,2.0,0.0,2.66418385505676,308.535888671875
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,1.0,2.422,764.823364257812,0.0,0.164266422390938,11.0,1018.00805664062,0.0,1.0,893.240905761719,20.0,56.0,0.0,1.0,466.155212402344,0.0,0.0,0.0,0.0153520172461867,0.0,0.846020519733429,0.0,0.0,-0.00508630461990833,0.0,-0.00231681833975017,0.151374712586403,0.0,0.0,-0.000261715904343873,0.543721497058868,0.27130451798439,0.0,-1.1134013220726e-05,0.0,2.0,0.0,0.00659925723448396,0.0,3.55738592147827,99.0,97.4340057373047,0.0518340393900871,0.0,11.0,242.418365478516,0.0715930610895157,5.0,0.0,0.0,0.400000005960464,27.8447208404541,0.0,0.0,0.939508199691772,0.0,0.427527099847794,2.38110160827637,0.0,0.0,0.53222930431366,0.0,52.7025985717773,0.0,0.707068979740143,4.45943164825439,13.2740392684937,0.0,0.745857000350952,220.343185424805,155.615051269531,16.4254093170166,11.0,10.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.238835453987122,0.564151227474213,0.0,0.0,7.63888888888889,0.666666686534882,0.0481125228106976,0.0,0.0,3.1640625,0.0,8.87715721130371,1.45124716553288,42.1888694763184,0.0,0.0,-29.7954444885254,9.42484188079834,0.0,14.0030794143677,2.0,1.0,-3.91970586776733,20.7639636993408,0.0,0.0,1.0,6.11880207061768,0.0,6.06277465820312,11.8500003814697,3.61004233360291,0.19561205804348,2.56837558746338,1.22052884101868,8.73702907562256,1.82336151599884,56.0,7.68179845809937,10.127366065979,0.0,1.25046277046204,5.37700986862183,3.00233316421509,0.805288374423981,0.0,4.61657905578613,0.0,0.35018989443779,322.488403320312,3.93315386772156,0.0,0.171731531620026,7.0,0.0,0.0,0.0,0.0,3.25998306274414,48.3604,2.51337766647339,15.0,7.41389179229736,0.0,0.0,8.0,1.37143313884735,0.0,0.810480415821075,0.0,0.358072340488434,331.010009765625,0.404960483312607,-0.252884805202484,0.75110000371933,-0.0332679748535156,0.0,12.0,0.0,12.0,0.125789299607277,0.0,0.0,4.4049596786499,2.45000004768372,0.0,4.0,0.0,0.0,26.02,0.000890120514668524,11.0,140.0,0.641927659511566,7.63888883590698,-0.301971137523651,0.453354626893997,0.0,3.1640625,0.0478522814810276,1.451247215271,0.0604918301105499,0.0,24.7011375427246,0.0,0.0,75.6333236694336,0.0,134.116996765137,0.0,53.4152374267578,1.46599996089935,0.0,0.0,0.0,5.63806104660034,0.553400218486786,122.909187316895,0.0,9.17886257171631,0.0,11.3599882125854,0.0,-86.8033142089844,26.0200004577637,0.0,12.1661853790283,-11.4193115234375,1.44017744064331,16.3323707580566,0.538451671600342,0.0,2.34362530708313,0.0,0.123407065868378,15.498556137085,0.175745636224747,3.03280854225159,1.0,20.7752075195312,0.0,1.0,0.0,9.49855613708496,668.252319335938
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,5.2702,3243.2490234375,0.0,2.41360354423523,0.0,5806.5712890625,0.857122421264648,0.0,5480.29931640625,26.0,120.0,0.0,0.0,3404.0166015625,0.0,0.0,0.0,0.254131346940994,0.0,0.616876184940338,0.0,0.0,-0.00357348960824311,0.279751896858215,-0.103815689682961,0.970098853111267,0.0,1.0,-0.12751305103302,0.491667807102203,2.74808025360107,0.0,0.0828616917133331,0.0,0.0,0.0,1.74530816078186,0.230051502585411,1.7153844833374,198.0,-129.204803466797,0.845332324504852,0.0,0.0,565.193481445312,2.54049110412598,6.0,0.0,2.0,0.333333343267441,54.224437713623,0.0,0.0,0.984544396400452,0.0,0.142608597874641,7.38313722610474,0.0,9.59415340423584,9.48432064056396,0.0,78.0286026000977,0.0,16.9049129486084,5.16992521286011,14.8230781555176,0.0,28.0790271759033,196.866394042969,212.774139404297,9.80415439605713,18.0,0.0,2.0,21.0,0.0,0.0,0.0,0.0,0.0,2.75688409805298,9.36849689483643,0.0,0.324377715587616,11.7959183673469,0.5,2.70829272270203,0.0,0.0,2.86127547666009,1.02878987789154,7.02970314025879,0.855424370683894,170.514892578125,0.0,0.0,-184.293304443359,15.5414514541626,0.0,34.9739570617676,0.0,0.0,-23.2290363311768,8.08230304718018,6.0,0.0,0.0,13.4745693206787,0.0,8.47373390197754,11.9985237121582,8.04552745819092,0.0998027771711349,8.9014196395874,1.32334041595459,1.88988161087036,9.41585636138916,120.0,13.0854215621948,7.7707200050354,0.0,7.61427307128906,8.27572727203369,1.88668119907379,5.89081382751465,0.0,9.15251350402832,2.55688285827637,4.16053533554077,514.855285644531,9.63646221160889,0.0,2.56172347068787,0.0,0.0,0.0,1.0,0.0,8.21460342407227,78.054,6.56834268569946,43.0,6.80662393569946,0.0,0.0,4.0,4.79024696350098,2.0,3.16466569900513,0.0,0.623537480831146,535.059997558594,0.27718311548233,-0.673922300338745,3.06080007553101,-0.0849437564611435,0.0,21.0,0.0,21.0,0.260111182928085,0.0,0.0,3.17463445663452,2.11999988555908,0.0,5.0,0.0,0.0,0.0,0.256413191556931,2.0,448.0,0.376462489366531,11.7959184646606,-0.166057482361794,0.406882464885712,3.0,2.86127543449402,0.0187482293695211,0.855424344539642,0.0154555793851614,0.0,39.5343437194824,0.0,0.0,102.948844909668,0.0,356.849990844727,0.0,111.267601013184,4.1560001373291,0.0,0.0,0.0,5.12696075439453,0.429523855447769,326.071197509766,0.0,11.2656564712524,6.0,64.2765197753906,0.0,-352.419311523438,0.0,0.0,32.7104225158691,-44.4202842712402,9.02845096588135,74.0370788574219,2.68646693229675,6.0,16.5834712982178,2.38110160827637,0.40214878320694,139.927490234375,0.212239563465118,27.8911323547363,0.0,32.0832672119141,0.291666656732559,0.0,4.0,113.313598632812,2413.42651367188
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,2.0,0.257,89.8929061889648,0.0,0.0,0.0,63.8594093322754,0.0,2.0,35.127815246582,9.0,14.0,0.0,1.0,12.6999979019165,0.0,0.0,0.0,0.203314870595932,1.0,0.699970722198486,0.0,0.0,-0.0672179237008095,0.0,0.00201055174693465,0.0,0.25,0.0,-0.0898998230695724,0.549259543418884,0.0,0.0,0.0534497611224651,0.0,0.0,0.0,9.51264489401638e-09,0.0,14.4515542984009,24.0,112.19905090332,0.0,0.0,0.0,184.866256713867,0.0,4.0,0.0,0.0,0.5,49.717945098877,0.0,0.0,0.542404890060425,0.0,0.552758157253265,0.0,0.0,0.0,0.0,0.0,18.0569000244141,2.0,0.0,3.32192802429199,2.14856219291687,0.0,0.0,194.844711303711,129.807067871094,22.6488018035889,5.0,0.0,3.0,4.0,0.0,0.0,0.0,0.0,1.0,0.0,0.219585955142975,0.0,0.0,5.0,1.0,0.0,0.25,0.0,4.0,0.0,19.220890045166,4.0,22.9333782196045,0.0,0.0,-15.2783937454224,5.54275465011597,0.0,16.0060234069824,0.0,0.0,-7.51142740249634,126.978248596191,0.0,1.0,1.0,2.58751273155212,0.0,3.27396249771118,11.9888439178467,1.16056776046753,0.338190913200378,0.477604061365128,1.37498533725739,2.38110160827637,0.164633721113205,14.0,4.12132024765015,0.0,0.0,0.0351364202797413,2.41421365737915,0.768805027008057,0.0,0.0,1.35355341434479,0.0,0.0,150.512130737305,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.353553384542465,17.8328,0.0,2.0,3.56348252296448,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.297832548618317,44.0200004577637,0.215745434165001,-0.198418349027634,-0.468600004911423,-0.0975498482584953,1.0,4.0,0.0,4.0,0.228288814425468,5.0,0.0,2.79467725753784,1.57000005245209,0.0,3.0,0.0,3.0,37.3,2.66947997040745e-09,5.0,20.0,0.702167451381683,5.0,-0.381784737110138,0.4677894115448,0.0,4.0,0.0816201269626617,4.0,0.457595139741898,0.0,9.55117225646973,0.0,0.0,54.0675354003906,0.0,68.0309982299805,0.0,36.0202140808105,-0.0439999997615814,0.0,0.0,0.0,6.28482437133789,0.411154180765152,82.6456680297852,0.0,5.33082818984985,0.0,6.54893827438354,0.0,-55.0591850280762,37.2999992370605,0.0,4.66418409347534,-27.0691452026367,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.414571613073349,2.66418385505676,0.325980395078659,0.0,0.0,5.71204471588135,0.0,2.0,0.0,1.77446901798248,104.984329223633
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,5.0,3.9848,1159.65246582031,1.0,0.86237245798111,10.0,1606.17761230469,0.20412415266037,3.0,1282.30590820312,24.0,104.0,0.0,1.0,1200.443359375,0.0,1.0,0.0,0.809455096721649,1.0,,0.0,0.0,-0.431308269500732,0.235702261328697,-0.133136212825775,0.287457466125488,0.512992799282074,0.0,0.298081129789352,,0.464041620492935,0.75394743680954,-0.279452115297318,0.0,0.0,0.0,,0.113077633082867,,353.0,,0.107108667492867,0.0,10.0,,0.111772589385509,11.0,0.0,1.0,0.454545468091965,,0.0,0.0,,0.0,,3.38654565811157,0.0,1.34123075008392,0.806065320968628,0.0,27.209400177002,1.0,0.953585743904114,5.32192802429199,,3.0,0.902746856212616,,,,20.0,10.0,0.0,21.0,2.0,0.0,0.0,0.0,4.0,0.520062506198883,1.97796094417572,0.0,0.0134987309575081,16.3718820861678,0.833333313465118,0.0454271920025349,0.19047619047619,0.0,6.40582726326743,0.00269974628463387,,4.25,,0.0,0.0,,10.1799783706665,1.0,31.9720726013184,0.0,4.0,,,0.0,4.0,1.0,10.1042881011963,0.0,3.3925347328186,11.9974594116211,5.70082187652588,,4.18003606796265,,1.31037068367004,2.70586347579956,104.0,14.9138488769531,5.87101554870605,0.0,1.82236266136169,9.26987552642822,,1.01451373100281,0.0,9.51916122436523,0.458566069602966,0.604545474052429,,6.87029600143433,1.0,0.34177154302597,3.0,0.0,1.0,0.0,1.0,4.6957893371582,64.4168,3.31979608535767,26.0,,0.0,0.0,0.0,2.4961793422699,4.0,1.60859644412994,2.0,,245.110000610352,,,1.40639996528625,,1.0,21.0,0.0,21.0,0.475094169378281,7.0,0.0,,1.24000000953674,0.0,10.0,0.0,2.0,132.68,,16.0,894.0,,16.3718814849854,-0.341592609882355,,1.0,6.40582704544067,,4.25,,0.0,29.5861721038818,0.0,0.0,,3.0,303.17699432373,0.5,,2.45199990272522,0.338061690330505,0.0,0.0,,,,0.0,16.0738277435303,3.0,34.8117256164551,0.0,,132.679992675781,0.0,29.0190601348877,,4.50703191757202,48.0468826293945,2.60760712623596,0.0,4.44344043731689,0.0,,39.6226654052734,,5.24973821640015,0.0,,0.288675129413605,5.0,0.0,36.2425765991211,990.612731933594
+InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,5.0,0.702799999999999,609.700012207031,0.0,0.117851130664349,6.0,730.507019042969,0.0,5.0,630.098449707031,22.0,58.0,0.0,2.0,460.453002929688,1.0,1.0,0.0,0.332107037305832,2.0,0.549196600914001,0.0,0.0,-0.150284215807915,0.0,-0.0339791215956211,0.102062076330185,0.200000002980232,0.0,0.119460359215736,0.635278880596161,0.0589255653321743,0.0,-0.20066311955452,0.0,0.0,0.0,1.26374292373657,0.0,0.336286753416061,159.0,111.930572509766,0.0248451996594667,0.0,6.0,529.006286621094,0.0124225998297334,8.0,0.0,2.0,0.5,59.5980644226074,0.0,0.0,0.646405339241028,0.0,0.274479508399963,1.31037068367004,0.0,0.0,0.303659737110138,0.0,47.5084991455078,4.0,0.273624956607819,4.70043992996216,21.7366809844971,1.0,0.229683205485344,264.994049072266,335.321105957031,19.5323104858398,13.0,6.0,0.0,13.0,1.0,0.0,0.0,0.0,3.0,0.234364375472069,1.40067219734192,0.0,0.0,11.0769230769231,1.0,0.0170103460550308,0.230769230769231,0.0,5.671875,0.0,13.9843721389771,4.1522491349481,63.9893493652344,0.0,1.0,-80.971549987793,8.62838172912598,0.0,15.995922088623,1.0,1.0,-16.749792098999,147.82292175293,0.0,3.0,2.0,7.05928993225098,0.0,4.54146003723145,11.8500003814697,3.63535928726196,0.291607767343521,2.33583331108093,1.35880768299103,3.30192732810974,1.26175963878632,58.0,9.6817979812622,4.49915361404419,0.0,0.699512898921967,6.19837713241577,1.49931693077087,0.40282267332077,0.0,5.34657096862793,0.0,0.14593917131424,270.234619140625,3.65392661094666,1.0,0.0674886777997017,4.0,0.0,0.0,0.0,1.0,2.53512978553772,47.441,2.00994086265564,14.0,9.94420337677002,0.0,0.0,2.0,0.888610601425171,0.0,0.545009255409241,1.0,0.366130203008652,328.049987792969,0.150772958993912,-0.463297873735428,-1.18350005149841,-0.0958378985524178,1.0,13.0,0.0,13.0,0.250635534524918,7.0,0.0,7.18114376068115,1.78999996185303,0.0,7.0,0.0,2.0,74.58,0.127083361148834,12.0,274.0,0.633869826793671,11.0769233703613,-0.347376614809036,0.802093207836151,0.0,5.671875,0.0467215813696384,4.15224933624268,0.353594660758972,0.0,24.9851379394531,0.0,0.617213428020477,110.782768249512,0.0,170.106996536255,0.965489387512207,140.183532714844,0.0509999990463257,0.0,0.0,1.10520946979523,8.16562938690186,0.359408676624298,153.063491821289,0.0,12.7768630981445,0.0,15.6289024353027,0.0,-193.685180664062,74.5800018310547,0.0,14.6889133453369,-40.0657539367676,1.30889523029327,18.7682266235352,0.810617208480835,0.0,1.46999847888947,0.0,0.364120185375214,16.6020431518555,0.198022246360779,1.86094164848328,0.0,45.2873649597168,0.0,5.0,0.0,13.159294128418,567.8330078125
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,15.0,-3.49139999999999,3028.30224609375,0.0,0.733301997184753,0.0,3817.12817382812,0.0,16.0,4121.736328125,109.0,226.0,0.0,4.0,4517.76220703125,4.0,0.0,4.0,1.58742237091064,7.0,0.943778574466705,0.0,0.0,-0.684777438640594,0.0,0.217532187700272,0.0,7.8836121559143,14.0,0.176066890358925,0.455509811639786,0.0,3.92770051956177,-1.26083564758301,0.0,0.0,0.0,4.4367618560791,0.0,0.10327073931694,1620.0,320.274353027344,0.0,0.0,0.0,5889.77392578125,0.0,21.0,0.0,6.0,0.476190477609634,133.127670288086,0.0,0.0,0.645923495292664,0.0,0.0690142884850502,18.2536315917969,0.0,0.0,2.86808753013611,0.0,161.808502197266,6.0,3.33178734779358,6.64385604858398,207.545303344727,4.0,3.65672850608826,677.993469238281,3855.53686523438,36.382682800293,50.0,0.0,0.0,49.0,0.0,0.0,0.0,0.0,31.0,1.8962630033493,21.2023410797119,0.0,0.0,50.0,0.90909093618393,0.191798701882362,0.63265306122449,2.0,27.5625,0.0,1.90451967716217,24.1229672532858,370.494171142578,0.0,0.0,-2106.88452148438,11.1920433044434,0.0,16.0093593597412,0.0,0.0,-100.200004577637,366.721496582031,4.0,31.0,8.0,29.6468296051025,0.0,3.94511389732361,11.9961042404175,17.3447036743164,0.229014441370964,13.6074419021606,1.3569393157959,14.2584552764893,8.61160182952881,226.0,38.5513114929199,35.7020988464355,0.0,5.67879629135132,23.26194190979,5.71538829803467,3.60171437263489,0.0,21.4922695159912,0.0,2.13798570632935,668.991088867188,13.6391639709473,0.0,1.36850333213806,0.0,0.0,0.0,9.0,7.0,10.2030916213989,170.6585,7.80283355712891,67.0,28.0978546142578,0.0,0.0,0.0,4.33341693878174,20.0,2.8762583732605,6.0,0.345384538173676,9214.16015625,0.203410133719444,-1.96409392356873,-4.60459995269775,-0.093409113585949,3.0,49.0,0.0,49.0,0.283436745405197,50.0,3.0,17.9457035064697,3.44000005722046,0.333333343267441,20.0,0.0,20.0,301.45,0.15790393948555,3.0,11054.0,0.654615461826324,50.0,-0.39342188835144,3.7225935459137,0.0,27.5625,0.0351281650364399,24.1229667663574,0.354076534509659,0.60151731967926,112.31078338623,0.0,7.78535652160645,702.206359863281,0.0,662.365983009338,0.0,3993.22802734375,1.73099994659424,0.0,0.0,8.43891620635986,37.681999206543,0.413227051496506,357.719116210938,0.0,73.4192123413086,0.0,61.9770240783691,0.0,-2034.23681640625,288.510009765625,0.0,54.8117485046387,-96.7449951171875,6.76315259933472,76.2852096557617,4.36735963821411,0.0,8.44970035552979,0.0,0.488202482461929,78.1247863769531,0.0462505519390106,12.2703666687012,1.0,690.70703125,0.0,11.0,10.0,91.8885192871094,2751.74194335938
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,1.0,2.4371,1308.25805664062,0.0,0.358304977416992,15.0,1919.77612304688,0.0,3.0,1743.04187011719,30.0,84.0,0.0,3.0,1192.01025390625,1.0,0.0,0.0,0.128570348024368,3.0,0.846901714801788,0.0,0.0,-0.0837952494621277,0.078567422926426,0.0525456219911575,0.361111104488373,0.0,1.0,-0.041881013661623,0.447465807199478,0.667927622795105,0.0,0.0148289557546377,0.0,0.0,0.0,1.26833164691925,0.0416666679084301,3.55673575401306,186.0,181.840515136719,0.160207107663155,0.0,6.0,504.841400146484,0.256880134344101,7.0,0.0,1.0,0.428571432828903,42.345874786377,0.70710676908493,0.0,0.849191844463348,0.0,0.252102106809616,7.24288654327393,0.0,0.0,1.39522325992584,0.0,61.2617988586426,1.0,1.92890560626984,4.90689039230347,20.4405422210693,2.0,2.49486064910889,308.286224365234,358.003723144531,20.1874809265137,15.0,6.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,0.632979512214661,0.00223728991113603,0.0,0.0,10.1730103806228,0.75,0.1385707706213,0.0,0.0,3.7856,0.0,12.526008605957,1.64571428571429,54.9699821472168,0.0,2.0,-63.8350257873535,10.4352607727051,0.0,14.0050926208496,1.0,2.0,-9.63296127319336,65.5611114501953,2.0,0.0,3.0,8.74855899810791,0.0,5.82257175445557,11.8500003814697,5.45923089981079,0.20521380007267,4.51051473617554,1.38679361343384,4.50879764556885,3.4849259853363,84.0,10.4138488769531,10.8201303482056,1.0,2.60773539543152,7.25402021408081,2.12194681167603,1.95710909366608,0.0,6.79400014877319,0.0,1.14622843265533,369.170806884766,6.01870203018188,0.0,0.696501433849335,4.0,0.0,0.0,0.0,0.0,5.01561307907104,60.7471,4.33038425445557,24.0,8.62560367584229,0.0,0.0,5.0,3.0003650188446,1.0,2.17685413360596,0.0,0.290859013795853,814.030029296875,0.246005609631538,-0.337766021490097,0.0472999997437,-0.0509702488780022,0.0,17.0,0.0,17.0,0.110833071172237,0.0,0.0,5.2353253364563,2.45000004768372,0.0,6.0,0.0,0.0,55.43,0.147042647004128,7.0,330.0,0.709140956401825,10.1730108261108,-0.29286715388298,0.823504567146301,0.0,3.78559994697571,0.0464366190135479,1.6457142829895,0.15080814063549,0.0,34.4218940734863,0.0,1.04397451877594,134.021865844727,0.0,186.152996063232,0.5,155.635650634766,1.28199994564056,0.0,0.0,2.14426136016846,8.77614212036133,0.529376745223999,126.445701599121,0.0,17.7181053161621,0.0,16.079963684082,0.0,-146.837677001953,,0.0,17.8309268951416,-22.1583957672119,2.82085967063904,26.7170867919922,1.07690334320068,0.0,4.25422382354736,0.0,0.409951001405716,25.8280372619629,0.161911249160767,6.35921239852905,0.0,43.1561470031738,0.0,1.0,3.0,18.1909141540527,1085.28540039062
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,2.249,395.764465332031,,0.0,6.0,444.308013916016,0.0,0.0,321.839263916016,18.0,34.0,0.0,0.0,118.681030273438,1.0,,0.0,0.00121357454918325,0.0,0.843566119670868,0.0,0.0,-0.000279268540907651,0.0,-0.000278649618849158,0.102062076330185,0.0,1.0,-4.63812102680095e-05,0.568751096725464,0.0721687823534012,0.0,-2.44767352342024e-06,0.0,0.0,0.0,0.444004207849503,0.0,2.75489544868469,60.0,149.721267700195,0.0320750139653683,,6.0,145.543273925781,0.0226804614067078,5.0,0.0,0.0,0.400000005960464,15.9981813430786,0.0,0.0,1.0,0.0,0.139904662966728,0.0,0.0,0.0,0.253933906555176,0.0,40.0862007141113,0.0,0.253933906555176,4.0,9.15285110473633,1.0,0.169289261102676,239.758758544922,105.808586120605,10.6135520935059,8.0,6.0,0.0,8.0,0.0,,0.0,,1.0,0.117851130664349,2.2943160533905,,0.0,6.125,0.666666686534882,0.0,0.125,,3.11111111111111,0.0,4.71219968795776,1.8,29.6940269470215,,,-13.1043510437012,8.12963104248047,0.0,12.1500825881958,1.0,1.0,-1.77583074569702,0.0,0.0,1.0,0.0,5.09385824203491,,5.44758939743042,11.8500003814697,2.97134375572205,0.264274507761002,1.83915197849274,1.34396553039551,7.73231601715088,1.25107300281525,34.0,5.81999111175537,3.96540641784668,,0.713712811470032,3.9318516254425,1.52693271636963,0.407100260257721,0.0,2.91228413581848,0.0,0.123928338289261,329.796234130859,2.30209517478943,,0.0453609228134155,5.0,0.0,,0.0,,1.59538793563843,35.82,1.10517168045044,7.0,6.27086448669434,0.0,,5.0,0.348461717367172,1.0,0.144337564706802,,0.273009449243546,268.0,0.243496358394623,-0.120482534170151,1.51470005512238,-0.016327140852809,0.0,8.0,0.0,8.0,0.0900528952479362,2.0,0.0,4.29992771148682,2.33999991416931,0.0,4.0,,2.0,0.0,0.0708043053746223,6.0,64.0,0.726990580558777,6.125,-0.210048526525497,0.320830166339874,0.0,3.11111116409302,0.0321821495890617,1.79999995231628,0.0,0.0,20.7479305267334,0.0,2.00414514541626,79.0715408325195,,96.0879974365234,0.0,34.8952751159668,2.93799996376038,0.0,,0.5,3.50030946731567,0.432934492826462,90.0374908447266,0.0,10.9320697784424,0.0,8.0,,-39.7346878051758,0.0,,8.0,-5.38462972640991,0.492799282073975,9.0,0.20412415266037,,0.594861328601837,0.0,0.342279940843582,7.0,0.140554934740067,0.492799282073975,,18.3389129638672,0.0,0.0,0.0,3.0,380.579162597656
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,4.0,2.8607,463.309326171875,0.0,0.0,0.0,486.859802246094,0.0,4.0,494.750061035156,26.0,56.0,0.0,0.0,508.587005615234,0.0,0.0,0.0,0.72691822052002,0.0,0.701566994190216,0.0,0.0,-0.600496709346771,0.0,0.420245885848999,0.0,0.0,6.0,-0.0550851002335548,0.493838638067245,0.0,1.5,-0.495197027921677,0.0,0.0,0.0,0.87349808216095,0.0,7.12447643280029,153.0,24.7445831298828,0.0,0.0,0.0,825.763671875,0.0,8.0,0.0,0.0,0.5,72.0107192993164,0.0,0.0,0.843161940574646,0.0,0.178247466683388,0.0,0.0,0.0,0.290619105100632,0.0,56.1287002563477,0.0,0.3820461332798,4.80735492706299,32.4873008728027,6.0,0.454724550247192,273.709716796875,432.428588867188,25.4293365478516,14.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,9.0,0.182665541768074,4.85673427581787,1.0,0.0186432246118784,14.0,1.0,0.0,0.692307692307692,3.0,8.32,0.0,0.512704849243164,7.04,130.127807617188,0.0,0.0,-205.586364746094,6.59544563293457,0.0,34.9710578918457,0.0,0.0,-24.3469181060791,81.9753036499023,0.0,9.0,0.0,9.94847011566162,0.0,3.52768158912659,11.9985628128052,5.86736965179443,0.179676935076714,3.56560683250427,1.22789549827576,4.17312145233154,1.8172310590744,56.0,10.8639612197876,0.0,0.0,1.13718342781067,6.6819806098938,3.7902979850769,0.808054089546204,0.0,5.12132024765015,0.0,0.352955520153046,440.699554443359,3.40165042877197,0.0,0.190254852175713,0.0,0.0,0.0,0.0,0.0,2.18566012382507,57.6225,1.81066012382507,15.0,10.9197473526001,0.0,0.0,0.0,0.717830061912537,0.0,0.375,1.0,0.476328909397125,443.079986572266,0.347104907035828,-0.752542614936829,2.20379996299744,-0.0891211554408073,0.0,13.0,0.0,13.0,0.4540795981884,14.0,0.0,6.25595140457153,1.24000000953674,1.5,7.0,0.0,2.0,54.57,0.0799925178289413,5.0,343.0,0.523671090602875,14.0,-0.282609671354294,0.827337682247162,0.0,8.31999969482422,0.0486523061990738,7.03999996185303,0.156838044524193,0.0,31.9395160675049,0.0,0.0,143.061187744141,0.0,273.394994735718,0.0,226.019546508789,1.60500001907349,0.0,0.0,0.0,13.2912750244141,0.459947735071182,248.965133666992,0.0,28.5644836425781,3.0,45.8865509033203,0.0,-393.335113525391,54.5699996948242,0.0,29.5924949645996,-46.5813827514648,1.43566012382507,31.2348213195801,0.926776707172394,3.0,2.03033018112183,0.0,0.274109154939651,31.5213031768799,0.287396132946014,2.18566012382507,0.0,64.1193618774414,0.176776692271233,4.0,0.0,37.8250007629395,473.231994628906
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.0,0.9134,134.804580688477,0.0,0.0,0.0,103.386726379395,0.0,1.0,0.0,9.0,12.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0396737493574619,2.0,0.857484340667725,0.0,0.0,-0.0134777948260307,0.0,-0.00635908078402281,0.0,0.0,0.0,0.0,0.666223466396332,0.0,0.0,0.0,0.0,0.0,0.0,0.174584671854973,0.0,17.0725288391113,9.0,61.4289360046387,0.0,0.0,0.0,138.914459228516,0.0,2.0,0.0,1.0,0.5,34.0730285644531,0.0,0.0,0.874206840991974,0.0,0.671462893486023,0.0,0.0,0.0,0.0,0.0,20.3145999908447,1.0,0.0,3.0,2.6589527130127,1.0,0.0,186.998825073242,83.1076126098633,14.5423135757446,4.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.335410207509995,0.30869135260582,0.0,0.0,4.0,1.0,0.0,0.0,0.0,1.33333333333333,0.0,26.4012451171875,0.0,39.2492141723633,0.0,0.0,-17.4434719085693,7.7129545211792,0.0,31.972677230835,0.0,0.0,-6.1046895980835,39.3189964294434,0.0,0.0,1.0,3.34164071083069,0.0,5.37799692153931,11.9986572265625,1.42082035541534,0.245258405804634,1.25623059272766,1.44947719573975,0.0,0.0,12.0,3.5773503780365,0.0,1.0,0.0,1.73205077648163,0.957526624202728,0.0,0.0,1.73205077648163,0.0,0.0,273.249694824219,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.3867,0.0,0.0,3.33311676979065,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.401735305786133,52.0200004577637,0.287276655435562,-0.178542643785477,0.555599987506866,-0.062484547495842,0.0,3.0,0.0,3.0,0.109367303550243,4.0,0.0,2.20100545883179,1.46000003814697,0.0,1.0,0.0,2.0,62.65,0.0523788072168827,2.0,9.0,0.598264694213867,4.0,-0.298427104949951,0.265885919332504,0.0,1.33333337306976,0.0465251728892326,,0.125793129205704,0.0,10.853964805603,0.0,0.0,58.4499778747559,0.0,70.0960006713867,0.0,25.9768390655518,0.742999970912933,0.0,0.0,1.0,4.54547214508057,0.564017474651337,125.569885253906,0.0,7.74603509902954,0.0,10.4877414703369,0.0,-55.8068428039551,62.6500015258789,0.0,4.83597040176392,-19.5307140350342,0.0,6.94943475723267,0.577350258827209,0.0,0.0,0.0,0.2192362844944,0.0,0.421717315912247,0.0,0.0,6.36001062393188,0.0,2.0,0.0,0.0,162.695770263672
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,4.0,0.0268999999999999,291.702667236328,0.0,0.16666667163372,6.0,363.823822021484,0.0,2.0,272.9501953125,12.0,42.0,0.0,2.0,92.3866653442383,0.0,0.0,0.0,0.370135307312012,2.0,0.56568706035614,0.0,0.0,-0.230811432003975,0.0,0.0815199613571167,0.0680413842201233,0.25,0.0,-0.0327853038907051,0.497776180505753,0.20412415266037,0.0,-0.0322672575712204,0.0,0.0,0.0,1.74433409938501e-08,0.0,3.98553514480591,67.0,-4.66709756851196,0.0144337564706802,0.0,6.0,417.041687011719,0.0183653924614191,5.0,0.0,0.0,0.400000005960464,73.8392028808594,0.0,0.0,0.219725504517555,2.0,0.271101921796799,1.65096366405487,0.0,0.0,0.194138810038567,0.0,26.5935001373291,2.0,0.152373015880585,4.16992521286011,5.52028512954712,0.0,0.134948149323463,162.76872253418,205.573623657227,30.5268077850342,9.0,6.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.149275839328766,0.00072900002123788,0.0,0.0,7.11111111111111,0.666666686534882,0.0109108947217464,0.0,0.0,2.72222222222222,0.0,9.89018440246582,1.70414201183432,55.2880744934082,0.0,0.0,-69.8277206420898,6.42212104797363,0.0,18.998405456543,0.0,3.0,-14.3019495010376,257.650207519531,0.0,0.0,2.0,4.24416923522949,0.0,3.8194625377655,11.9886379241943,2.10389018058777,0.22057144343853,1.34154677391052,1.58158016204834,0.0,0.712881088256836,42.0,6.85337114334106,1.88988161087036,0.0,0.349135011434555,4.19837713241577,1.81052005290985,0.183533772826195,0.0,3.87279200553894,0.0,0.043185755610466,72.5543594360352,2.86036610603333,2.0,0.00243975012563169,1.0,0.0,0.0,0.0,2.0,1.81676292419434,25.3196,1.33160018920898,10.0,4.85952520370483,0.0,0.0,1.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.507066965103149,72.0500030517578,0.372571408748627,-0.640415370464325,0.0270000007003546,-0.131168365478516,0.0,9.0,0.0,9.0,0.267417252063751,0.0,0.0,3.04900503158569,1.35000002384186,0.0,4.0,0.0,0.0,66.24,3.58951535162078e-09,8.0,84.0,0.492933034896851,7.11111116409302,-0.342495083808899,0.622564494609833,0.0,2.72222232818604,0.0924481675028801,1.70414197444916,0.780274510383606,0.0,13.4013786315918,0.0,0.0,53.7469749450684,1.0,127.053997039795,0.5,67.88134765625,-0.628000020980835,0.0,0.0,0.0,10.0800905227661,0.472103238105774,167.435821533203,0.0,7.12262105941772,1.0,12.7709579467773,0.0,-211.468078613281,66.2399978637695,0.0,10.9107103347778,-43.3123931884766,1.47827804088593,15.8484191894531,0.760079681873322,0.0,1.55802857875824,0.0,0.611700773239136,14.4571304321289,0.2115718126297,2.07593297958374,0.0,10.379810333252,0.0,4.0,0.0,6.24181222915649,267.369018554688
+InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,9.0,1.6927,3155.8564453125,0.0,1.61692142486572,0.0,5007.6279296875,0.482198655605316,9.0,6044.24951171875,67.0,188.0,0.25,1.0,5482.34814453125,6.0,0.0,0.0,1.25618600845337,1.0,0.750834286212921,0.269337564706802,2.0,-0.612041234970093,0.0481125228106976,0.0353431180119514,0.741481244564056,0.736806273460388,4.0,-0.0454044379293919,0.517108142375946,2.04843640327454,3.90105700492859,-0.0120392255485058,0.144337564706802,0.0,0.155502110719681,2.10510659217834,0.0481125228106976,0.231054559350014,658.0,328.584777832031,0.41952982544899,0.0,0.0,2334.35400390625,1.01448142528534,12.0,0.0,4.0,0.5,78.3953704833984,0.0,0.0,0.730976998806,0.0,0.120464108884335,10.6722364425659,0.0,9.88766956329346,5.51024580001831,0.0,113.26969909668,3.0,9.03449058532715,6.04439401626587,83.5896530151367,8.0,13.1152296066284,527.579223632812,1695.01953125,25.8326110839844,33.0,0.0,1.0,36.0,2.0,0.0,0.0,0.0,9.0,2.44982624053955,0.00240099988877773,0.0,0.186004236340523,26.0740740740741,1.0,1.07611048221588,0.25,5.0,9.14149821640904,0.361660152673721,3.2625777721405,3.8939967550027,144.58415222168,0.0,0.0,-464.523498535156,13.7884788513184,0.0,16.0033874511719,1.0,0.0,-38.1907196044922,195.465057373047,2.0,9.0,1.0,20.0830783843994,0.0,4.13779020309448,11.996636390686,11.5360136032104,0.251130044460297,10.5061006546021,1.31399500370026,2.43184924125671,7.8575611114502,188.0,24.3445701599121,13.6559495925903,0.0,6.18275213241577,15.3753709793091,4.00437641143799,4.69071102142334,0.0,15.7290410995483,5.93789196014404,3.27431917190552,531.108642578125,12.2074098587036,0.0,2.10727214813232,0.0,0.0,0.0,4.0,1.0,11.0298662185669,113.7868,9.45617294311523,68.0,18.4116725921631,0.0,0.0,1.0,7.36809682846069,7.0,5.57753610610962,3.0,0.273880630731583,3844.09008789062,0.217491194605827,-0.879930436611176,-0.0489999987185001,-0.0723433271050453,1.0,36.0,0.0,36.0,0.263158529996872,7.0,0.0,12.302188873291,3.10999989509583,2.1699595451355,11.0,0.0,4.0,120.89,0.114335440099239,3.0,2739.0,0.726119339466095,26.0740737915039,-0.387696117162704,2.33289408683777,3.0,9.14149856567383,0.035554014146328,4.08163261413574,0.269023030996323,1.97504723072052,72.1289596557617,0.0,5.76591777801514,383.3251953125,0.0,432.254988670349,0.0,1231.556640625,1.69200003147125,0.0,0.0,11.6616764068604,18.7692966461182,0.39742437005043,198.99446105957,3.79684972763062,49.6230392456055,0.0,39.9702224731445,0.0,-639.334350585938,120.889999389648,0.0,40.6492881774902,-52.5627593994141,8.65657520294189,63.6331558227539,3.92104625701904,0.0,16.0904636383057,2.38110160827637,0.39946249127388,79.2898941040039,0.0816337987780571,27.0218086242676,0.0,205.704345703125,0.216506347060204,9.0,6.0,83.7248229980469,2486.20092773438
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,3.0,0.7015,255.353698730469,0.0,0.0,0.0,290.967102050781,0.0,1.0,100.647361755371,15.0,30.0,0.0,0.0,39.5500373840332,0.0,1.0,0.0,0.0585289783775806,0.0,0.644001483917236,0.0,0.0,-0.0315862894058228,0.144337564706802,0.032451119273901,0.102062076330185,0.0,4.0,-0.0246056914329529,0.413945019245148,0.102062076330185,0.0,-0.00552362622693181,0.0,0.0,0.0,0.459586054086685,0.111803397536278,2.72611689567566,44.0,179.337432861328,0.0500000007450581,0.0,0.0,119.639556884766,0.020412415266037,4.0,0.0,0.0,0.5,16.2306079864502,0.0,0.0,1.0,0.0,0.443878471851349,0.0,0.0,0.0,0.182246178388596,0.0,23.9046993255615,0.0,0.207735031843185,3.80735492706299,4.95803165435791,2.0,0.040824830532074,252.650344848633,92.7312393188477,8.70396137237549,7.0,0.0,0.0,7.0,1.0,,0.0,0.0,1.0,0.100000001490116,0.444355547428131,0.0,0.0,5.14285714285714,1.0,0.0,0.142857142857143,0.0,2.34375,0.0,1.49035620689392,1.18518518518519,23.8973159790039,0.0,0.0,-8.7711238861084,6.7030177116394,0.0,15.9949169158936,0.0,0.0,-2.45341062545776,0.0,0.0,1.0,0.0,4.13110256195068,0.0,3.12324786186218,11.8999996185303,2.51502966880798,0.136792168021202,1.74241960048676,1.41795992851257,4.24264049530029,1.19792556762695,30.0,5.11288404464722,0.0,0.0,0.782087981700897,3.4318516254425,1.53836715221405,0.157735019922256,0.0,2.55873084068298,0.0,0.040824830532074,325.963256835938,2.05209517478943,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41861128807068,24.3822,0.492799282073975,4.0,4.12564039230347,0.0,0.0,0.0,0.20412415266037,2.0,0.0,1.0,0.224911570549011,183.029998779297,0.372879594564438,-0.0825501680374146,-0.666599988937378,-0.0230904780328274,0.0,7.0,0.0,7.0,0.097747191786766,2.0,0.0,2.12768721580505,1.57000005245209,0.0,3.0,0.0,0.0,32.67,0.111397512257099,3.0,43.0,0.775088429450989,5.14285707473755,-0.162973523139954,0.284483700990677,0.0,2.34375,0.0267022754997015,1.1851851940155,0.0,0.0,15.3763437271118,0.0,0.0,82.3547286987305,0.0,92.0569982528687,0.0,30.2269763946533,0.46000000834465,1.0,,0.0,2.83717155456543,0.586648046970367,73.3129119873047,0.0,10.3636560440063,0.0,8.49444484710693,,-26.9083213806152,32.6699981689453,1.0,8.24582481384277,-7.52664756774902,0.492799282073975,9.21820735931396,0.20412415266037,,0.594861328601837,0.0,0.417366832494736,4.99655437469482,0.122495785355568,0.20412415266037,0.0,10.5879726409912,0.0,3.0,0.0,2.66418385505676,241.054504394531
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,3.0,-1.51,495.255218505859,0.0,0.235702261328697,0.0,499.298583984375,0.0,3.0,425.739562988281,23.0,38.0,0.0,1.0,297.954071044922,1.0,0.0,1.0,0.267620921134949,1.0,0.784647762775421,0.0,0.0,-0.100243918597698,0.0,-0.0597582273185253,0.0,0.5,3.0,0.0223692487925291,0.604347229003906,0.0,0.0,-0.0409503616392612,0.0,0.0,0.0,0.864783704280853,0.0,0.707525014877319,98.0,99.1001663208008,0.0,0.0,0.0,449.592071533203,0.0,7.0,0.0,1.0,0.428571432828903,48.4450187683105,0.0,0.0,0.716040670871735,0.0,0.283540487289429,1.0,0.0,0.0,0.251847326755524,0.0,40.1720008850098,1.0,0.199702873826027,4.32192802429199,15.4136590957642,3.0,0.206968367099762,242.514755249023,282.519866943359,16.6081295013428,10.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,5.0,0.170555755496025,0.230304002761841,0.0,0.0,10.0,0.75,0.0215165745466948,0.555555555555556,0.0,5.76,0.0,8.59170532226562,5.53086419753086,55.3478965759277,0.0,0.0,-64.4780654907227,9.13381862640381,0.0,31.9720706939697,0.0,0.0,-12.286789894104,109.588241577148,0.0,5.0,2.0,6.85622787475586,1.0,4.083909034729,11.9963550567627,4.39714527130127,0.256452858448029,3.32417607307434,1.54468381404877,1.65096366405487,2.02714014053345,38.0,7.98312759399414,2.40685200691223,0.0,1.18738877773285,4.680739402771,1.72283661365509,0.670563280582428,0.0,3.71708273887634,0.0,0.376270294189453,276.341094970703,2.40109062194824,0.0,0.106932736933231,0.0,0.0,0.0,0.0,1.0,1.0496461391449,42.1196,0.607710719108582,9.0,7.96854066848755,0.0,0.0,0.0,0.394337564706802,2.0,0.16666667163372,1.0,0.371608406305313,394.040008544922,0.216204792261124,-0.432908773422241,-0.479900002479553,-0.0824940875172615,0.0,9.0,0.0,9.0,0.295259267091751,10.0,0.0,5.38091993331909,1.67999994754791,0.0,6.0,0.0,4.0,93.07,0.108524732291698,3.0,143.0,0.628391563892365,10.0,-0.349697142839432,0.732050776481628,0.0,5.76000022888184,0.0430341176688671,5.53086423873901,0.283959329128265,0.0,24.8323097229004,0.0,1.31037068367004,93.5935592651367,0.0,150.137998580933,0.0,109.032707214355,-1.49500000476837,0.0,0.0,0.365148365497589,6.40956449508667,0.367802113294601,143.414581298828,0.0,16.7896919250488,0.0,18.036678314209,0.0,-167.072189331055,88.620002746582,0.0,13.169939994812,-31.8368892669678,1.20710682868958,15.1105937957764,0.569035589694977,0.0,0.617851138114929,0.0,0.572534441947937,12.6070861816406,0.236818790435791,0.603553414344788,1.0,31.3991317749023,0.0,2.0,1.0,10.4474334716797,506.337524414062
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,3.0,0.2294,89.8000946044922,0.0,0.0,0.0,79.2500381469727,0.0,1.0,27.2843933105469,11.0,16.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0653609186410904,0.0,0.953506112098694,0.0,0.0,-0.041026946157217,0.0,0.0393256060779095,0.0,0.0,0.0,-0.0309791192412376,0.645217478275299,0.0,0.0,0.0,0.0,0.0,0.0,0.291076570749283,0.0,4.37461805343628,19.0,170.412368774414,0.0,0.0,0.0,83.8946685791016,0.0,3.0,0.0,0.0,0.333333343267441,15.3605871200562,0.0,0.0,1.0,0.0,0.565301597118378,0.0,0.0,0.0,0.0816496610641479,0.0,20.050500869751,0.0,0.0,3.32192802429199,3.01149106025696,0.0,0.0,225.490234375,67.4254379272461,7.8989405632019,5.0,0.0,0.0,4.0,0.0,,0.0,0.0,1.0,0.200000002980232,0.0082446401938796,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,4.37881994247437,4.0,15.4530906677246,0.0,0.0,-4.6207389831543,5.63900327682495,0.0,16.0168151855469,0.0,0.0,-2.09349989891052,0.0,0.0,1.0,0.0,3.30267548561096,0.0,2.82572150230408,11.9989995956421,1.27700138092041,0.170300960540771,0.928863227367401,1.42717027664185,0.0,0.163299322128296,16.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,1.15738928318024,0.0,0.0,1.80209517478943,0.0,0.0,280.568084716797,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.482,0.0,2.0,3.29497289657593,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.196308359503746,80.0299987792969,0.351259112358093,-0.0586995594203472,0.0908000022172928,-0.0265947785228491,0.0,4.0,0.0,4.0,0.173324480652809,5.0,0.0,1.84650695323944,1.35000002384186,0.0,2.0,0.0,0.0,32.67,0.0883395969867706,3.0,18.0,0.803691625595093,5.0,-0.275394976139069,0.240317568182945,0.0,2.25,0.0281533822417259,4.0,0.0,0.5,10.5227575302124,0.0,0.0,63.2653656005859,0.0,68.0349988937378,0.0,18.9174270629883,-0.275000005960464,1.0,0.0,0.0,2.21619081497192,0.437115848064423,55.0778617858887,0.0,8.17724227905273,0.0,6.49444532394409,,-16.4692249298096,32.6699981689453,1.0,5.24582433700562,-7.46164655685425,0.40824830532074,4.88583660125732,0.40824830532074,0.0,0.0,0.0,0.344836950302124,2.66418385505676,0.138189539313316,0.0,0.0,6.92853164672852,0.0,3.0,0.0,0.0,103.42862701416
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,4.0,0.4709,397.783996582031,0.0,0.0,6.0,466.390472412109,0.0,2.0,316.25390625,12.0,36.0,0.0,2.0,109.178558349609,0.0,0.0,0.0,0.217491880059242,2.0,0.558733403682709,0.0,0.0,-0.164597168564796,0.0,0.126476287841797,0.0833333358168602,0.0,0.0,-0.108617559075356,0.449119031429291,0.16666667163372,0.0,0.037992499768734,0.0,0.0,0.0,1.39131666188064e-08,0.0,10.2918643951416,54.0,42.1732559204102,0.0166666675359011,0.0,6.0,272.942993164062,0.0298142395913601,4.0,0.0,0.0,0.25,47.6898078918457,0.0,0.0,0.688615262508392,1.0,0.39274725317955,0.5,0.0,0.0,0.20674255490303,0.0,32.684398651123,2.0,0.235394597053528,4.0,6.44189834594727,0.0,0.176258653402328,176.62809753418,154.97282409668,20.9766826629639,8.0,6.0,0.0,8.0,1.0,0.0,0.0,1.0,0.0,0.191899105906487,0.143413692712784,0.0,0.0,6.125,0.333333343267441,0.0,0.0,0.0,2.52,0.0,13.9253196716309,1.8,41.8266067504883,0.0,0.0,-36.6985054016113,8.70703887939453,0.0,31.972677230835,0.0,2.0,-8.30999755859375,96.8664703369141,0.0,0.0,1.0,4.83798217773438,0.0,4.76155948638916,11.9985370635986,2.44545483589172,0.22375924885273,1.61483955383301,1.28824877738953,1.0,0.843632221221924,36.0,5.98312759399414,2.14913988113403,0.0,0.508315861225128,3.78769373893738,1.93808114528656,0.229576617479324,0.0,3.37694931030273,0.0,0.081989161670208,214.216461181641,2.19858479499817,2.0,0.0,2.0,0.0,0.0,0.0,1.0,1.73736357688904,30.9488,0.971404492855072,7.0,5.26193475723267,0.0,0.0,1.0,0.451184451580048,0.0,0.0,0.0,0.432215422391891,88.0400009155273,0.368321001529694,-0.379224181175232,-0.378699988126755,-0.0858713909983635,0.0,8.0,0.0,8.0,0.22392526268959,0.0,0.0,3.3238537311554,1.46000003814697,0.0,3.0,0.0,0.0,84.81,2.64411603723147e-09,7.0,61.0,0.567784607410431,6.125,-0.344622194766998,0.498172044754028,0.0,2.51999998092651,0.0674311593174934,1.79999995231628,0.311384707689285,0.0,15.6091718673706,0.0,0.0,54.945987701416,0.0,124.123999595642,0.5,48.209400177002,-0.27700001001358,0.0,0.0,0.0,6.52548789978027,0.48434254527092,134.454833984375,0.0,9.29282760620117,0.0,15.6221981048584,0.0,-117.970169067383,84.8099975585938,0.0,10.666618347168,-26.7131252288818,0.741581618785858,15.8048448562622,0.577350258827209,0.0,1.09341299533844,0.0,0.354787170886993,11.336124420166,0.250124216079712,1.02022004127502,0.0,11.7038335800171,0.0,4.0,0.0,7.77965068817139,377.447143554688
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,5.0,1.2522,1282.33203125,,0.635379731655121,6.0,1854.34838867188,0.130245730280876,5.0,2014.71813964844,29.0,88.0,0.0,2.0,1560.09875488281,1.0,,0.0,0.415953427553177,2.0,0.65050858259201,0.0,1.0,-0.294875830411911,0.0,0.26962611079216,0.150174587965012,0.75,1.0,-0.326041221618652,0.426647067070007,0.25716707110405,0.0,0.146636709570885,0.0,0.0,0.0,1.74580943584442,0.0,1.51964616775513,210.0,74.4491500854492,0.0445750132203102,,6.0,724.624877929688,0.0474097840487957,8.0,0.0,3.0,0.5,55.6558837890625,0.0,0.0,0.670161962509155,0.0,0.204258933663368,2.67269611358643,0.0,3.03934264183044,1.46950852870941,0.0,64.2021026611328,2.0,2.1247763633728,5.08746290206909,24.4208507537842,1.0,1.86323297023773,250.595916748047,425.521148681641,21.9463481903076,17.0,6.0,0.0,18.0,1.0,,0.0,,2.0,0.551823198795319,0.00708964001387358,,0.0441941730678082,13.4320987654321,1.0,0.175469577312469,0.111111111111111,,5.32544378698225,0.0324090607464314,2.61186099052429,2.29072315558802,75.1693420410156,,0.0,-127.640327453613,11.9949417114258,0.0,15.9969263076782,1.0,1.0,-14.3852977752686,140.755966186523,0.0,2.0,2.0,9.29096126556396,,4.33389711380005,11.8500003814697,5.26710891723633,0.138444378972054,3.77830338478088,1.2014696598053,6.94562911987305,2.96345019340515,88.0,12.4662551879883,7.5181999206543,0.0,1.9982715845108,8.10822582244873,2.56297898292542,1.08343553543091,0.0,7.17953109741211,2.62074136734009,0.519090533256531,285.986694335938,6.324462890625,,0.242734625935555,5.0,0.0,,1.0,,5.65824890136719,58.317,3.53914260864258,31.0,8.93801975250244,0.0,,5.0,2.31121063232422,1.0,1.17533838748932,,0.412770450115204,628.049987792969,0.286750197410583,-0.700899481773376,0.0842000022530556,-0.0789926499128342,2.0,18.0,0.0,18.0,0.371319651603699,2.0,0.0,4.62923145294189,2.23000001907349,0.0,7.0,,2.0,82.25,0.195323973894119,8.0,458.0,0.587229549884796,13.4320983886719,-0.34783923625946,0.997137546539307,1.0,5.32544374465942,0.0514275915920734,2.29072308540344,0.329838037490845,0.0,33.7275161743164,0.0,1.63976919651031,106.939971923828,,220.142994880676,0.5,181.588027954102,2.11100006103516,0.0,,1.17348229885101,9.36544322967529,0.461907297372818,176.146759033203,0.5,16.7164840698242,0.0,20.0433826446533,,-299.103729248047,82.25,,19.6610164642334,-33.7095375061035,3.75820827484131,29.570405960083,1.29103946685791,,7.24003458023071,0.0,0.312915295362473,35.3180313110352,0.218649342656136,8.61607551574707,0.0,54.0722427368164,0.0680413842201233,5.0,0.0,35.7520942687988,1080.85302734375
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,5.0,2.1201,991.879455566406,1.0,0.25,10.0,1340.83959960938,0.0,3.0,993.441223144531,21.0,76.0,0.0,2.0,866.182556152344,0.0,0.0,0.0,0.369802713394165,1.0,,0.0,0.0,-0.196324601769447,0.235702261328697,-0.0423004776239395,0.287457466125488,0.5,0.0,0.155019819736481,,0.499262422323227,0.666666686534882,-0.122808493673801,0.0,0.0,0.0,,0.113077633082867,,215.0,,0.111281804740429,0.0,10.0,,0.119003258645535,9.0,0.0,0.0,0.444444447755814,,1.15470051765442,0.125,,0.0,,2.52506470680237,0.0,0.0,0.661933183670044,0.0,20.8824996948242,0.0,0.826438367366791,4.90689039230347,,2.0,0.70060408115387,,,,15.0,10.0,0.0,16.0,2.0,0.0,0.0,0.0,3.0,0.35037836432457,0.391876012086868,0.0,0.0,11.484375,0.800000011920929,0.0239986199885607,0.1875,0.0,4.88842975206612,0.0,,2.57142857142857,,0.0,1.0,,9.82960891723633,1.0,31.9720726013184,0.0,4.0,,,0.0,3.0,2.0,8.15331840515137,0.0,3.40932416915894,11.9989995956421,4.75172996520996,,3.43533277511597,,1.31037068367004,2.42537569999695,76.0,10.8364992141724,5.69378614425659,0.0,1.62788236141205,7.20270872116089,,0.845230400562286,0.0,6.42463445663452,0.0,0.508405804634094,,5.28236150741577,1.0,0.251451313495636,3.0,0.0,1.0,0.0,0.0,3.99895071983337,56.4481,2.63897085189819,18.0,,0.0,0.0,0.0,2.04432225227356,4.0,1.077632188797,2.0,,274.079986572266,,,-0.625999987125397,,0.0,16.0,0.0,16.0,0.277917504310608,2.0,0.0,,1.35000002384186,0.0,8.0,0.0,0.0,138.14,,15.0,384.0,,11.484375,-0.332738518714905,,0.0,4.88842964172363,,2.57142853736877,,0.0,26.0267581939697,0.0,0.0,,0.0,220.168997764587,0.5,,0.989000022411346,0.338061690330505,0.0,0.0,,,,0.0,12.0112419128418,0.0,24.89111328125,0.0,,138.139999389648,0.0,22.1354160308838,,2.38468384742737,31.9098377227783,1.03745746612549,0.0,3.01090502738953,0.0,,26.0728435516357,,3.33648824691772,1.0,,0.0,5.0,0.0,22.8837566375732,858.672119140625
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,3.0,0.0787,195.483169555664,0.0,0.0,0.0,185.570205688477,0.0,3.0,136.511138916016,14.0,24.0,0.0,2.0,68.0893936157227,0.0,1.0,0.0,0.252474099397659,2.0,0.757160186767578,0.0,0.0,-0.194807887077332,0.0,0.124365128576756,0.0,0.25,1.0,-0.0796011835336685,0.616348087787628,0.0,0.0,0.0245409421622753,0.0,0.0,0.0,0.440878659486771,0.0,3.8293719291687,45.0,95.3069381713867,0.0,0.0,0.0,372.414611816406,0.0,5.0,0.0,1.0,0.400000005960464,59.7316589355469,0.0,0.0,0.552949786186218,0.0,0.350320219993591,0.0,0.0,0.0,0.0816496610641479,0.0,25.4099998474121,2.0,0.0471249334514141,3.80735492706299,6.67466449737549,0.0,0.0129099441692233,222.098724365234,237.073837280273,26.0451393127441,7.0,0.0,1.0,6.0,0.0,0.0,1.0,0.0,2.0,0.0577350258827209,1.09369766712189,0.0,0.0,7.0,0.666666686534882,0.0,0.333333333333333,0.0,4.16666666666667,0.0,13.1293659210205,3.84,44.2364501953125,0.0,0.0,-47.2191123962402,6.71138143539429,0.0,15.9982585906982,0.0,0.0,-11.7529067993164,155.971588134766,0.0,2.0,2.0,3.83320450782776,0.0,3.7968921661377,11.9964609146118,1.77659249305725,0.287772238254547,0.861858248710632,1.48861789703369,0.333333343267441,0.415282636880875,24.0,5.69867038726807,1.41421353816986,0.0,0.136997327208519,3.30806040763855,1.12087833881378,0.0288675129413605,0.0,2.30209517478943,0.0,0.0,192.918914794922,1.47839784622192,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.696923434734344,27.3466,0.20412415266037,5.0,5.51915454864502,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.363414257764816,127.029998779297,0.203088775277138,-0.387917637825012,-1.04579997062683,-0.096553273499012,2.0,6.0,0.0,6.0,0.162171170115471,7.0,0.0,3.9573974609375,1.57000005245209,0.0,4.0,0.0,3.0,52.82,0.0798815563321114,5.0,50.0,0.636585772037506,7.0,-0.396621942520142,0.679507851600647,0.0,4.16666650772095,0.0746513232588768,3.83999991416931,0.447050243616104,0.0,14.4115514755249,0.0,1.0,77.4881362915039,0.0,94.0489978790283,0.0,82.7128067016602,-0.151999995112419,0.0,0.0,0.5,9.08690166473389,0.428316473960876,126.791786193848,0.0,8.97244930267334,0.0,8.90892601013184,0.0,-135.340774536133,52.8199996948242,0.0,6.99655437469482,-33.6865196228027,0.492799282073975,7.60520935058594,0.288675129413605,0.0,0.40824830532074,0.0,0.443953394889832,6.16246128082275,0.205584391951561,0.20412415266037,0.0,14.1494512557983,0.0,3.0,0.0,4.10656118392944,208.66081237793
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,4.0,5.6015,1330.04467773438,0.0,0.330933094024658,6.0,1811.876953125,0.0,4.0,1867.7900390625,28.0,92.0,0.0,0.0,1513.76220703125,2.0,0.0,0.0,0.666208922863007,0.0,0.777140259742737,0.0,0.0,-0.596909403800964,0.0,0.544003784656525,0.0555555559694767,0.0,0.0,-0.2851822078228,0.47433477640152,0.198741674423218,1.5,-0.0866011530160904,0.0,0.0,0.0,1.33484733104706,0.0,1.38432323932648,260.0,-66.6476211547852,0.020833333954215,0.0,6.0,946.411682128906,0.0812850072979927,9.0,0.0,1.0,0.444444447755814,68.0243301391602,0.0,0.0,0.868606448173523,0.0,0.17981643974781,5.08567523956299,0.0,0.0,1.72501111030579,0.0,80.5628967285156,1.0,1.88407516479492,5.24792766571045,34.0086822509766,0.0,2.41619873046875,263.717712402344,420.118927001953,17.519157409668,19.0,6.0,1.0,19.0,0.0,0.0,0.0,0.0,5.0,0.804750144481659,7.48186588287354,1.0,0.0186432246118784,17.0526315789474,0.800000011920929,0.171398758888245,0.263157894736842,3.0,7.1358024691358,0.0,2.60145163536072,4.23140495867769,196.264450073242,0.0,0.0,-312.66162109375,11.0784463882446,0.0,34.9720077514648,1.0,4.0,-30.004264831543,78.0586853027344,0.0,5.0,0.0,13.0717735290527,0.0,3.51548457145691,11.9985313415527,6.66548347473145,0.248711735010147,5.01549291610718,1.25445580482483,0.908560276031494,3.59411907196045,92.0,14.6293916702271,8.04132747650146,0.0,2.09565162658691,8.86352062225342,2.588787317276,1.43395364284515,0.0,7.95732975006104,0.0,0.720889091491699,516.024353027344,6.68179798126221,0.0,0.307068049907684,2.0,0.0,0.0,0.0,0.0,4.3146333694458,78.0115,3.38010263442993,30.0,11.7105588912964,0.0,0.0,6.0,2.01213026046753,0.0,0.998791873455048,1.0,0.556092858314514,442.089996337891,0.221064373850822,-0.885890901088715,2.73530006408691,-0.0850136503577232,0.0,19.0,0.0,19.0,0.458425849676132,10.0,0.0,7.78692436218262,1.57000005245209,1.5,8.0,0.0,2.0,54.57,0.113986648619175,13.0,690.0,0.443907141685486,17.0526313781738,-0.287458896636963,0.707172036170959,0.0,7.13580226898193,0.0294894073158503,4.23140478134155,0.131393551826477,0.25,39.1591377258301,0.0,1.00943446159363,156.670227050781,0.0,356.89199256897,0.0,249.585525512695,3.21900010108948,0.0,0.0,1.71603500843048,10.4078340530396,0.441261976957321,330.365325927734,0.0,25.7048625946045,4.0,58.5993041992188,0.0,-526.292785644531,54.5699996948242,0.0,37.5442314147949,-50.5051689147949,4.22742748260498,50.7096786499023,1.93663287162781,4.0,5.31957340240479,0.0,0.338859051465988,63.0693283081055,0.287738502025604,6.78714323043823,0.0,72.6280136108398,0.176776692271233,4.0,0.0,62.7333717346191,1166.32177734375
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.0,1.5911,365.384185791016,0.0,0.866025388240814,0.0,425.074951171875,0.288675129413605,2.0,205.307388305664,10.0,30.0,0.0,2.0,0.0,0.0,0.0,0.0,0.341715097427368,2.0,0.691291034221649,0.0,0.0,-0.120417557656765,0.0,-0.170003339648247,0.0,0.5,0.0,0.119563356041908,0.605290174484253,0.0,0.0,0.0,0.0,0.0,0.0,0.680188238620758,0.0,0.0,29.0,-139.604873657227,0.0,0.0,0.0,316.949401855469,0.0,3.0,0.0,0.0,0.333333343267441,51.3219833374023,0.0,0.0,0.638583838939667,0.0,0.342811048030853,0.0,0.0,1.0,1.19230616092682,0.0,29.2457008361816,0.0,0.376418590545654,3.80735492706299,3.53225040435791,2.0,0.0,79.8240432739258,84.5444717407227,14.6837997436523,7.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,1.90012776851654,0.809640049934387,0.0,0.420848786830902,7.0,0.5,0.222692251205444,0.166666666666667,0.0,1.85185185185185,0.0841697603464127,9.80192089080811,2.66666666666667,65.6647491455078,0.0,0.0,-69.5478668212891,10.2115564346313,0.0,34.9710578918457,0.0,0.0,-10.9640846252441,108.154846191406,0.0,1.0,2.0,5.37345790863037,0.0,5.02549982070923,11.998706817627,2.5059130191803,0.127991646528244,3.28422093391418,1.47605288028717,0.0,0.878310084342957,30.0,6.07735013961792,0.0,0.0,0.0,2.94337558746338,0.99599677324295,0.0,0.0,3.52072596549988,0.0,0.0,191.098114013672,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,27.4046,0.0,6.0,3.37932944297791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.733255624771118,39.0499992370605,0.294732093811035,-0.776617050170898,0.89980000257492,-0.12243214994669,2.0,6.0,0.0,6.0,0.343333184719086,7.0,0.0,1.7031444311142,1.12999999523163,0.0,2.0,0.0,2.0,40.46,0.201279059052467,0.0,42.0,0.266744375228882,7.0,-0.36408331990242,0.282518416643143,1.0,1.85185182094574,0.0490681864321232,2.66666674613953,0.361416131258011,0.0,13.664379119873,0.0,0.0,23.887580871582,0.0,162.378995895386,0.0,25.3001823425293,0.801999986171722,0.0,0.0,0.0,4.39417028427124,0.490236908197403,219.428909301758,0.0,4.53962087631226,3.0,31.687198638916,0.0,-232.404937744141,40.4599990844727,0.0,12.5193958282471,-36.63818359375,2.5980761051178,39.4321250915527,1.65470051765442,3.0,0.577350258827209,0.0,0.380525767803192,23.5919132232666,0.298995167016983,0.0,0.0,8.06540107727051,0.288675129413605,2.0,1.0,0.0,353.738128662109
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.0,2.2306,550.916625976562,0.0,0.16666667163372,6.0,689.481689453125,0.0,1.0,527.753967285156,17.0,42.0,0.0,1.0,187.289688110352,1.0,0.0,0.0,0.0411603711545467,0.0,0.60796070098877,0.0,0.0,-0.0146500105038285,0.0,0.000542697729542851,0.0680413842201233,0.0,0.0,0.00158269691746682,0.548629701137543,0.20412415266037,0.0,-0.0211084634065628,0.0,0.0,0.0,0.100725769996643,0.0,3.19148850440979,67.0,29.2912273406982,0.0240562614053488,0.0,6.0,208.208709716797,0.0652223899960518,5.0,0.0,0.0,0.400000005960464,28.8849239349365,0.0,0.0,0.94402837753296,0.0,0.49341893196106,1.65096366405487,0.0,0.0,0.621993899345398,0.0,43.5037994384766,0.0,0.6297926902771,4.16992521286011,9.12837505340576,1.0,0.670455992221832,184.609146118164,113.07494354248,11.4116277694702,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.416653126478195,1.04407525062561,0.0,0.0,7.11111111111111,0.666666686534882,0.0481125228106976,0.0,0.0,2.72222222222222,0.0,9.3879222869873,1.70414201183432,52.7967643737793,0.0,0.0,-32.3385429382324,8.65001678466797,0.0,34.9688529968262,1.0,3.0,-5.93964624404907,19.0262699127197,0.0,0.0,1.0,5.94329452514648,0.0,5.83869504928589,11.9935121536255,3.09365582466125,0.177701771259308,2.43734574317932,1.24406325817108,1.65096366405487,1.46694386005402,42.0,6.85337114334106,5.85380077362061,0.0,0.865769684314728,4.19837713241577,2.48579406738281,0.482241958379745,0.0,3.87279200553894,0.0,0.177690327167511,320.900787353516,2.86036610603333,0.0,0.0138888889923692,3.0,0.0,0.0,0.0,0.0,1.81676292419434,40.6014,1.33160018920898,10.0,6.01892805099487,0.0,0.0,5.0,0.504473328590393,0.0,0.0680413842201233,0.0,0.456915408372879,217.020004272461,0.412996143102646,-0.279865235090256,1.02180004119873,-0.051403071731329,0.0,9.0,0.0,9.0,0.0730936080217361,0.0,0.0,3.43240809440613,2.00999999046326,0.0,4.0,0.0,0.0,26.02,0.0167348366230726,7.0,84.0,0.543084561824799,7.11111116409302,-0.336609929800034,0.332644701004028,0.0,2.72222232818604,0.0335708148777485,1.70414197444916,0.0559716261923313,0.0,20.9343433380127,0.0,1.04004192352295,62.7536468505859,0.0,133.536996841431,0.0,38.4372329711914,1.08200001716614,0.0,0.0,1.65096366405487,3.87912130355835,0.558566510677338,155.317916870117,0.0,8.50565624237061,1.0,17.0727424621582,0.0,-95.133773803711,26.0200004577637,0.0,11.1179227828979,-17.473295211792,1.47827804088593,16.2358455657959,0.760079681873322,1.0,1.55802857875824,0.0,0.136867061257362,14.4020309448242,0.202622637152672,2.07593297958374,1.0,16.006721496582,0.0,1.0,0.0,8.06966018676758,508.402679443359
+InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,6.0,9.41330000000001,4778.009765625,0.0,0.837739884853363,18.0,6800.04638671875,0.107038088142872,5.0,7287.91845703125,98.0,274.0,0.0,0.0,6681.21923828125,1.0,0.0,0.0,0.884966492652893,0.0,0.715831816196442,0.0,1.0,-0.446674942970276,0.0833333358168602,-0.144418656826019,0.587673127651215,0.0714285746216774,14.0,0.248974069952965,0.567101836204529,1.0843780040741,0.81649661064148,-0.00975794065743685,0.0,2.0,0.0,2.11864590644836,0.0833333358168602,0.394167840480804,2518.0,220.691833496094,0.354475796222687,0.0,23.0,3864.3173828125,0.58070033788681,30.0,0.0,2.0,0.5,100.616363525391,0.0,0.0,0.927720427513123,0.0,0.0929680615663528,13.2822780609131,0.0,3.07176280021667,4.69099283218384,0.0,224.199295043945,2.0,7.32278966903687,6.70043992996216,368.695495605469,9.0,8.85549831390381,687.123596191406,2301.80859375,34.5805435180664,52.0,22.0,0.0,57.0,0.0,0.0,0.0,0.0,18.0,1.99965810775757,33.6272430419922,0.0,0.117851130664349,41.6288088642659,1.0,0.496852725744247,0.315789473684211,2.0,19.921875,0.0756873562932014,0.142971739172935,10.3105799175154,538.054931640625,0.0,0.0,-1802.44055175781,11.9044675827026,0.0,34.9720153808594,6.0,7.0,-76.1759796142578,83.3784713745117,1.0,18.0,0.0,32.6227416992188,0.0,4.83483362197876,11.9984951019287,20.2708759307861,0.187726259231567,15.5329427719116,1.53994238376617,0.0,11.5764141082764,274.0,36.6663513183594,50.0928421020508,0.0,9.00854682922363,25.253231048584,13.4596633911133,6.41003847122192,0.0416666679084301,22.3229560852051,3.98873400688171,4.08982372283936,1070.17687988281,18.907506942749,0.0,2.64814591407776,13.0,0.0,0.0,4.0,0.0,16.5510883331299,214.172,13.4962959289551,89.0,37.4150314331055,0.0,0.0,16.0,9.5903377532959,7.0,7.46420478820801,2.0,0.404342770576477,7957.10009765625,0.359739452600479,-1.35451567173004,5.79890012741089,-0.0572454668581486,0.0,57.0,0.0,57.0,0.271376609802246,7.0,2.0,21.8367233276367,4.98000001907349,0.100000001490116,29.0,0.0,2.0,59.08,0.0566255301237106,13.0,14222.0,0.595657229423523,41.6288070678711,-0.311660349369049,1.99540364742279,1.0,19.921875,0.0299773570150137,10.3105802536011,0.0722795575857162,0.0,118.720474243164,0.0,3.34981966018677,792.635131835938,0.0,738.283981323242,0.0,2655.26391601562,8.41499996185303,0.0,0.0,2.35258316993713,39.8905715942383,0.515362977981567,466.431793212891,1.0,61.6755218505859,4.0,86.6688690185547,0.0,-1562.5087890625,59.0800018310547,2.0,67.7966156005859,-66.0358200073242,8.22784519195557,93.3421020507812,3.38625907897949,4.0,14.1445789337158,0.0,0.457477509975433,103.418937683105,0.0808625519275665,19.6565494537354,0.0,1028.81225585938,0.117851130664349,6.0,2.0,109.259742736816,4054.18603515625
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,6.0,-0.5451,263.628570556641,0.0,0.16666667163372,0.0,284.332672119141,0.0,4.0,241.509704589844,16.0,34.0,0.0,3.0,144.633926391602,0.0,1.0,0.0,0.255220711231232,3.0,0.612038195133209,0.0,0.0,-0.131692856550217,0.0,0.0570121109485626,0.0,0.646330416202545,2.0,-0.0194794684648514,0.445632249116898,0.0,0.0,-0.117917880415916,0.0,0.0,0.0,0.567327439785004,0.0,2.68160247802734,63.0,85.3715896606445,0.0,0.0,0.0,435.355682373047,0.0,5.0,0.0,1.0,0.400000005960464,58.4163551330566,0.333333343267441,0.5,0.624027192592621,0.0,0.324373096227646,0.0,0.0,0.0,0.203561648726463,1.0,29.1236000061035,0.0,0.151606187224388,4.16992521286011,6.86027526855469,2.0,0.0591247007250786,221.750686645508,269.568267822266,23.5204296112061,9.0,0.0,0.0,8.0,0.0,,0.0,0.0,4.0,0.120710678398609,0.0130188101902604,0.0,0.0,9.0,0.666666686534882,0.0158113874495029,0.5,0.0,4.83950617283951,0.0,5.41333723068237,3.55555555555556,48.841423034668,0.0,0.0,-59.373420715332,7.19338083267212,0.0,16.0169315338135,0.0,0.0,-12.4972705841064,134.647064208984,0.0,4.0,3.0,4.61131620407104,0.0,3.2210738658905,11.9989995956421,2.21224331855774,0.194680511951447,1.25200533866882,1.26799869537354,1.0,0.654852211475372,34.0,7.27602100372314,0.81649661064148,1.0,0.280117720365524,4.21874380111694,1.46708202362061,0.065618097782135,0.0,3.20102000236511,0.0,0.0,223.48274230957,2.12665247917175,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.37965285778046,29.9423,0.537457466125488,9.0,4.99741125106812,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.380809158086777,153.059997558594,0.293568402528763,-0.462925553321838,-0.114100001752377,-0.09743931889534,2.0,8.0,0.0,8.0,0.233517661690712,9.0,0.0,2.96300196647644,1.12999999523163,0.0,4.0,0.0,2.0,96.98,0.11352426558733,6.0,96.0,0.619190871715546,9.0,-0.394356518983841,0.752711057662964,0.0,4.83950614929199,0.065675713121891,3.55555558204651,0.375972777605057,0.0,15.6535511016846,0.0,0.0,79.41552734375,0.0,126.05099773407,0.0,96.540428161621,-0.857999980449677,1.0,0.0,0.0,8.42336654663086,0.442008435726166,136.379104614258,0.0,9.27044868469238,0.0,12.4033708572388,,-165.78742980957,96.9800033569336,1.0,10.0761938095093,-34.895923614502,1.08925569057465,11.8510341644287,0.5,0.0,1.20710682868958,0.0,0.380357980728149,11.7955665588379,0.192047834396362,0.804737865924835,0.0,14.3238401412964,0.0,6.0,0.0,10.0438623428345,261.248962402344
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,1.0,3.0749,903.734252929688,0.0,0.0833333358168602,12.0,1182.00427246094,0.0,1.0,1052.47521972656,24.0,70.0,0.0,1.0,691.388488769531,0.0,0.0,0.0,0.0788629651069641,0.0,0.833300173282623,0.0,0.0,-0.0251874234527349,0.0,-0.0131976027041674,0.16666667163372,0.0,0.0,-0.00098565744701773,0.535952866077423,0.262891709804535,0.0,0.000252282421570271,0.0,0.0,0.0,0.343703210353851,0.0,4.18030834197998,200.0,85.5629119873047,0.0555555559694767,0.0,12.0,375.665435791016,0.0543142966926098,9.0,0.0,0.0,0.444444447755814,40.1389465332031,0.0,0.0,0.836893618106842,0.0,0.339121103286743,1.89484846591949,0.0,0.0,0.568750560283661,0.0,63.148998260498,0.0,0.630112171173096,4.80735492706299,19.5308303833008,0.0,0.66829913854599,253.393341064453,225.987060546875,19.8571090698242,14.0,12.0,0.0,15.0,0.0,0.0,0.0,0.0,1.0,0.325885802507401,1.27396368980408,0.0,0.0,10.5155555555556,0.800000011920929,0.0277777779847383,0.0666666666666667,0.0,4.68,0.0,7.17134141921997,2.75,70.6941604614258,0.0,0.0,-63.0480880737305,9.5301446914673,0.0,18.998405456543,2.0,4.0,-8.54319190979004,68.7042770385742,0.0,1.0,1.0,7.57411670684814,0.0,4.04070329666138,11.8500003814697,4.37039184570312,0.357121855020523,3.12890148162842,1.64053392410278,9.90748405456543,2.08823871612549,70.0,9.96625518798828,14.0599384307861,0.0,1.31790840625763,6.75402021408081,1.76661169528961,0.904654324054718,0.0,6.03990364074707,0.0,0.422776013612747,352.519500732422,4.7876935005188,0.0,0.20915088057518,8.0,0.0,0.0,0.0,0.0,3.51453518867493,56.2484,3.00613451004028,18.0,11.0775260925293,0.0,0.0,10.0,1.83991479873657,0.0,1.04034233093262,0.0,0.398435324430466,443.019989013672,0.159477099776268,-0.355341732501984,1.12870001792908,-0.0481497906148434,0.0,15.0,0.0,15.0,0.123359344899654,0.0,0.0,8.96721076965332,2.55999994277954,0.0,8.0,0.0,0.0,26.02,0.0310270730406046,13.0,315.0,0.601564705371857,10.5155553817749,-0.302491635084152,0.536501228809357,0.0,4.67999982833862,0.0471414737403393,2.75,0.163106366991997,0.0,29.4449291229248,0.0,0.0,106.735298156738,1.0,177.136995315552,0.0,95.1911163330078,1.432000041008,0.0,0.0,0.0,8.36428642272949,0.550992786884308,167.830429077148,0.0,11.4750699996948,1.0,15.8620319366455,0.0,-149.678375244141,26.0200004577637,0.0,15.7479705810547,-20.2818355560303,1.75930559635162,21.4959411621094,0.910683631896973,0.0,2.1989119052887,0.0,0.553588271141052,19.4959411621094,0.139150008559227,2.88035488128662,1.0,36.0531578063965,0.0,1.0,0.0,12.7479705810547,797.421142578125
+InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,4.0,4.9307,2994.70874023438,0.0,1.02234101295471,0.0,4739.279296875,0.203263133764267,4.0,5028.2705078125,63.0,158.0,0.0,2.0,4414.92626953125,5.0,2.0,0.0,0.292664676904678,2.0,0.819828033447266,0.0,2.0,-0.180202081799507,0.0833333358168602,0.0461323522031307,0.393634557723999,0.090909093618393,6.0,0.0033370282035321,0.511818528175354,0.976046919822693,0.0,-0.01325399056077,0.0,0.0,0.0,2.04874086380005,0.0833333358168602,2.81790018081665,569.0,382.202453613281,0.349779695272446,0.0,0.0,1205.78747558594,0.762946903705597,13.0,0.0,2.0,0.461538463830948,48.8699417114258,0.0,0.0,0.818228542804718,0.0,0.182485312223434,6.49645757675171,0.0,6.67608308792114,5.50656652450562,0.0,105.400901794434,2.0,9.32795143127441,5.75488758087158,65.5407867431641,5.0,12.5017881393433,507.232421875,967.342834472656,24.7761268615723,27.0,0.0,2.0,30.0,1.0,0.0,0.0,0.0,2.0,3.14041566848755,3.57512474060059,0.0,0.43768298625946,20.28,0.857142865657806,0.800090491771698,0.0666666666666667,0.0,6.76801332778009,0.159491926431656,2.89471483230591,3.33615504566719,79.0517578125,0.0,0.0,-150.759582519531,12.4836111068726,0.0,15.9959278106689,0.0,0.0,-15.2336130142212,114.927268981934,5.0,2.0,2.0,17.5729465484619,0.0,5.22136735916138,11.8900003433228,10.7917537689209,0.260174542665482,10.9718980789185,1.51349902153015,8.30454730987549,8.36875534057617,158.0,19.6125202178955,18.9452610015869,0.0,7.11162328720093,12.5442962646484,3.21556282043457,5.4750337600708,0.0,13.5068874359131,6.83041667938232,4.21639060974121,517.335144042969,10.6225309371948,0.0,3.04515337944031,0.0,0.0,0.0,11.0,2.0,9.55596351623535,107.8758,7.47372102737427,53.0,16.4629230499268,0.0,0.0,2.0,5.82783889770508,7.0,4.37080001831055,0.0,0.197750136256218,3654.0400390625,0.195321500301361,-0.377129256725311,1.89079999923706,-0.0381073020398617,2.0,30.0,0.0,30.0,0.160063564777374,7.0,1.0,11.198618888855,3.54999995231628,0.0,12.0,0.0,3.0,65.18,0.124445758759975,5.0,1726.0,0.802249848842621,20.2800006866455,-0.348354429006577,1.52997052669525,3.0,6.76801347732544,0.0391864627599716,3.33615493774414,0.181771486997604,1.98806464672089,68.2885513305664,0.0,7.08549356460571,320.703979492188,0.0,336.264991760254,0.111111111938953,611.614501953125,5.31099987030029,0.0,0.0,6.84682464599609,15.6650133132935,0.507478773593903,125.029983520508,4.38569641113281,41.9954528808594,0.0,29.268913269043,0.0,-238.444641113281,,0.0,31.3289241790771,-24.0938148498535,7.20500946044922,51.9344139099121,4.10454368591309,0.0,13.0437593460083,0.595275402069092,0.494201719760895,55.6575698852539,0.11506749689579,18.3306617736816,0.0,155.778594970703,0.589255630970001,4.0,5.0,53.9859390258789,2412.31616210938
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,6.0,2.8374,1110.88330078125,1.0,0.25,10.0,1506.63659667969,0.0,4.0,1155.16088867188,24.0,86.0,0.0,1.0,1085.38171386719,1.0,2.0,0.0,0.401251345872879,1.0,0.971990525722504,0.0,0.0,-0.198841705918312,0.235702261328697,-0.0529475137591362,0.287457466125488,0.512992799282074,0.0,0.153337508440018,0.61749792098999,0.464041620492935,0.75394743680954,-0.142097905278206,0.0,0.0,0.0,0.065801776945591,0.0952579379081726,1.2476292848587,270.0,-40.0728569030762,0.0902296081185341,0.0,5.0,713.723815917969,0.106034249067307,10.0,0.0,3.0,0.5,54.965991973877,0.0,0.0,0.820045948028564,0.0,0.233011990785599,3.38654565811157,0.0,0.0,0.790458083152771,0.0,26.1991996765137,3.0,1.01033639907837,5.08746290206909,28.2180824279785,1.0,0.884591519832611,218.811508178711,326.925537109375,19.0872554779053,17.0,5.0,0.0,18.0,2.0,0.0,0.0,0.0,3.0,0.508303105831146,0.101251237094402,0.0,0.0,13.4320987654321,1.0,0.0410589650273323,0.166666666666667,0.0,5.76,0.0,5.55426263809204,3.48444444444444,123.667984008789,0.0,1.0,-184.771926879883,10.5850076675415,1.0,31.9720726013184,0.0,2.0,-17.139123916626,85.9633026123047,0.0,3.0,2.0,9.34025859832764,0.0,3.45917582511902,11.9962921142578,5.20046615600586,0.430069953203201,3.89977025985718,1.15377998352051,1.0,2.48601484298706,86.0,12.4138488769531,3.71151256561279,0.0,1.76368987560272,8.05855083465576,1.63435792922974,0.914164245128632,0.0,7.64593553543091,0.0,0.570729970932007,391.732574462891,5.50974941253662,0.0,0.303587049245834,2.0,0.0,1.0,0.0,1.0,4.50890254974365,61.8308,2.92683410644531,20.0,18.2342166900635,0.0,0.0,3.0,2.2708842754364,0.0,1.42817711830139,2.0,0.541943907737732,353.089996337891,0.0896313712000847,-0.809716582298279,0.318199992179871,-0.0751079097390175,1.0,18.0,0.0,18.0,0.277969568967819,4.0,0.0,16.5340576171875,1.35000002384186,0.0,9.0,0.0,2.0,145.57,0.00360869779251516,16.0,564.0,0.458056092262268,13.4320983886719,-0.372283726930618,0.684380114078522,0.0,5.76000022888184,0.0399569198489189,3.48444437980652,0.179954037070274,0.0,29.2555503845215,0.0,0.267261236906052,104.525352478027,0.0,248.178997039795,1.65096366405487,156.170974731445,1.28699994087219,0.504717230796814,0.0,1.34123075008392,9.1179027557373,0.452932268381119,258.884368896484,0.0,15.0844488143921,0.0,27.6655807495117,0.0,-386.798278808594,145.570007324219,0.0,24.6336917877197,-35.878734588623,2.53411293029785,38.0750465393066,1.44570577144623,0.0,3.46912670135498,0.0,0.0833497941493988,30.351749420166,0.157428368926048,3.8432080745697,0.0,48.2304306030273,0.0,6.0,0.0,31.4964447021484,957.189086914062
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,2.0,2.102,275.565032958984,0.0,0.0,0.0,257.206146240234,0.0,2.0,188.237854003906,21.0,28.0,0.0,2.0,138.166564941406,1.0,0.0,0.0,0.0949502065777779,2.0,0.84683108329773,0.0,0.0,-0.0452564880251884,0.0,0.000452595413662493,0.0,0.0,4.0,-0.00252193049527705,0.5923872590065,0.0,0.0,-0.000145136742503382,0.0,0.0,0.0,0.723198354244232,0.0,5.93181133270264,65.0,193.671966552734,0.0,0.0,0.0,302.427337646484,0.0,6.0,0.0,1.0,0.5,40.4997444152832,0.0,0.0,0.730859458446503,0.0,0.409587323665619,0.0,0.0,0.0,0.0559016987681389,0.0,27.6590995788574,1.0,0.0395284704864025,4.0,11.2730979919434,1.0,0.0279508493840694,274.601959228516,233.585571289062,16.5689563751221,8.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,4.0,0.079056940972805,0.738740265369415,0.0,0.0,8.0,1.0,0.0,0.571428571428571,0.0,5.14285714285714,0.0,17.9984512329102,7.2,28.7732028961182,0.0,0.0,-24.4754447937012,7.10289907455444,0.0,15.9979429244995,0.0,0.0,-8.50815963745117,95.6880569458008,0.0,4.0,2.0,5.2756404876709,0.0,4.4799633026123,11.9963550567627,3.03426694869995,0.298138737678528,1.90380072593689,1.42577290534973,3.96540641784668,1.01713347434998,28.0,6.40577745437622,1.80720400810242,1.0,0.542445302009583,3.77005553245544,1.23214089870453,0.243401706218719,0.0,2.88962864875793,0.0,0.118401698768139,259.843902587891,1.38502776622772,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.80258584022522,34.4975,0.433012694120407,5.0,7.26491212844849,0.0,0.0,0.0,0.288675129413605,4.0,0.0,0.0,0.227630734443665,344.019989013672,0.169601619243622,-0.193630278110504,-0.859499990940094,-0.0673098042607307,1.0,7.0,0.0,7.0,0.156153500080109,8.0,0.0,5.30957317352295,1.89999997615814,0.0,5.0,0.0,6.0,44.08,0.0995467454195023,3.0,79.0,0.772369265556335,8.0,-0.372406810522079,0.657003045082092,0.0,5.14285707473755,0.0466032810509205,7.19999980926514,0.269140511751175,0.0,21.1303081512451,0.0,1.80720400810242,97.6297760009766,0.0,102.071997642517,0.0,83.0471420288086,2.28600001335144,0.0,0.0,0.200000002980232,5.890793800354,0.437889665365219,80.9300003051758,0.0,14.21169090271,0.0,9.13445663452148,0.0,-68.8417587280273,44.0800018310547,0.0,7.49827718734741,-23.9307861328125,0.288675129413605,8.05174350738525,0.40824830532074,0.0,0.20412415266037,0.0,0.39549595117569,5.49827718734741,0.257579475641251,0.144337564706802,0.0,23.2692775726318,0.0,2.0,0.0,4.49827718734741,293.714202880859
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,9.0,4.3232,4110.49462890625,0.0,0.862055361270905,16.0,6235.69482421875,0.0,7.0,7023.44287109375,86.0,242.0,0.0,2.0,6674.39990234375,6.0,0.0,0.0,1.4899822473526,2.0,0.817197859287262,0.0,0.0,-0.841692209243774,0.078567422926426,0.0111943371593952,0.492096543312073,0.142857149243355,5.0,0.250449061393738,0.583633184432983,1.11555051803589,2.34948968887329,-0.383525460958481,0.0,0.0,0.0,2.98032379150391,0.0416666679084301,0.117485038936138,1423.0,586.203430175781,0.277948379516602,0.0,12.0,3681.8779296875,0.577194035053253,20.0,0.0,2.0,0.5,84.5549774169922,0.0,0.0,0.852321147918701,0.0,0.099928416311741,28.4149227142334,0.0,0.0,4.12657165527344,1.0,164.028198242188,2.0,6.64595460891724,6.45943164825439,178.297637939453,2.0,9.32569599151611,780.870666503906,2947.16430664062,39.4197807312012,44.0,12.0,0.0,49.0,3.0,0.0,0.0,0.0,10.0,1.58789002895355,2.50493931770325,0.0,0.0,33.884214910454,1.0,0.381899982690811,0.204081632653061,7.0,14.6319444444444,0.0,1.00458431243896,6.43681025275899,189.905197143555,0.0,1.0,-716.740783691406,11.7665977478027,0.0,16.0029983520508,2.0,7.0,-44.0310897827148,144.066299438477,4.0,10.0,1.0,26.1625347137451,0.0,4.87895727157593,11.8999996185303,15.1527910232544,0.105580762028694,12.0831289291382,1.44174265861511,8.723801612854,10.2356986999512,242.0,31.1202278137207,35.1200637817383,0.0,8.27141380310059,21.3451309204102,9.87043857574463,6.66730976104736,0.0,18.8552913665771,0.0,4.74426651000977,831.471496582031,17.5771636962891,0.0,3.51129913330078,5.0,0.0,0.0,1.0,0.0,15.3319873809814,159.4301,13.3397436141968,86.0,24.4361095428467,0.0,0.0,10.0,10.1862277984619,7.0,8.09396457672119,2.0,0.199548572301865,6389.10986328125,0.403928399085999,-0.753136873245239,-1.58270001411438,-0.0462669841945171,0.0,49.0,0.0,49.0,0.293956637382507,4.0,0.0,11.5853471755981,3.88000011444092,2.85762429237366,19.0,0.0,0.0,118.98,0.121963925659657,12.0,6905.0,0.800451397895813,33.8842163085938,-0.377371728420258,3.02106618881226,0.0,14.6319446563721,0.0404082536697388,6.43681001663208,0.147678852081299,1.42058408260345,95.503303527832,0.0,6.86201000213623,761.768859863281,0.0,568.367985725403,0.0,2875.0703125,2.32800006866455,0.333333343267441,0.0,13.6887922286987,38.4554862976074,0.489380896091461,194.667190551758,0.0,63.8826942443848,0.0,51.6901969909668,0.0,-734.713500976562,0.0,1.0,55.1443977355957,-45.135196685791,8.21538829803467,80.19189453125,2.90588569641113,0.0,14.295521736145,0.0,0.368728578090668,97.4848098754883,0.0778286159038544,21.8372764587402,0.0,543.541076660156,0.0,9.0,8.0,100.837020874023,3337.4853515625
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,5.0,1.6779,1159.12255859375,0.0,0.0833333358168602,11.0,1536.21325683594,0.0,4.0,1226.01843261719,28.0,70.0,0.0,3.0,940.0625,0.0,0.0,0.0,0.133217498660088,1.0,0.613473117351532,0.0,0.0,-0.104584738612175,0.117851130664349,0.0515047647058964,0.234708055853844,0.0,1.0,-0.00813751015812159,0.51430344581604,0.359116762876511,0.0,0.00181239494122565,0.0,0.0,0.0,1.21802365779877,0.144337564706802,2.24793720245361,199.0,145.597564697266,0.172115340828896,0.0,6.0,639.909851074219,0.193159401416779,9.0,0.111111111938953,0.0,0.444444447755814,51.9324798583984,1.15470051765442,0.0,0.849095523357391,0.0,0.209673345088959,2.18224716186523,0.0,0.0,0.96927696466446,0.0,64.4610977172852,0.0,1.34551644325256,4.80735492706299,26.2853546142578,1.0,1.3109050989151,294.612548828125,424.963409423828,26.9827842712402,14.0,6.0,0.0,15.0,1.0,0.0,0.0,0.0,2.0,0.471288859844208,0.0240250006318092,0.0,0.0,10.5155555555556,0.800000011920929,0.0340206921100616,0.133333333333333,0.0,4.68,0.0,4.95266246795654,2.5344,66.1071395874023,0.0,2.0,-95.3561401367188,10.5310735702515,0.0,31.9720726013184,1.0,2.0,-11.0683717727661,66.9453735351562,0.0,2.0,4.0,8.5506534576416,1.0,5.46138477325439,11.8500003814697,5.53479862213135,0.323859423398972,4.40403032302856,1.47155463695526,4.25141477584839,3.40361046791077,70.0,9.96625518798828,9.28654956817627,0.0,2.51868653297424,6.79202508926392,1.52051162719727,1.50659394264221,0.0,5.86735773086548,0.0,0.904206097126007,376.68212890625,4.88631916046143,0.0,0.471527725458145,4.0,0.0,0.0,0.0,0.0,3.66984391212463,59.7725,2.75011658668518,17.0,11.6605806350708,0.0,0.0,5.0,1.85044085979462,1.0,0.997713088989258,0.0,0.335901111364365,659.049987792969,0.130397588014603,-0.484520047903061,-0.155000001192093,-0.0562401935458183,0.0,15.0,0.0,15.0,0.119251184165478,2.0,0.0,8.92204475402832,1.89999997615814,0.0,8.0,0.0,0.0,105.2,0.104456521570683,7.0,316.0,0.664098918437958,10.5155553817749,-0.302564024925232,0.957928478717804,0.0,4.67999982833862,0.0608230642974377,2.53439998626709,0.150904476642609,0.0,32.4751014709473,0.0,0.0,130.698226928711,0.0,196.193998336792,0.5,188.525466918945,-0.528999984264374,0.0,0.0,0.0,11.9703054428101,0.488263219594955,149.01496887207,0.0,16.2648983001709,0.0,21.5677051544189,0.0,-214.946426391602,105.199996948242,0.0,19.3642997741699,-24.9496974945068,1.79574406147003,27.0876274108887,0.826132595539093,0.0,2.40597558021545,0.0,0.468987941741943,22.1403484344482,0.0993306338787079,2.81221532821655,2.0,54.4697303771973,0.0,4.0,2.0,17.3366813659668,1016.06811523438
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,1.0,0.0166,43.8190040588379,0.0,0.0,0.0,0.0,0.0,1.0,0.0,7.0,12.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.181732878088951,0.0,0.484106153249741,0.0,0.0,-0.0908664390444756,0.0,0.0,0.0,0.0,1.0,0.0,0.730319082736969,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.239530131220818,0.0,2.6101086139679,6.0,110.325233459473,0.0,0.0,0.0,73.8785247802734,0.0,1.0,0.0,0.0,0.0,25.5558013916016,0.0,0.0,0.780722558498383,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0434999465942,0.0,0.0,2.58496260643005,0.927902340888977,2.0,0.0,153.413757324219,57.6786308288574,9.3559045791626,3.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0171348098665476,0.0,0.0,1.33333333333333,0.0,0.0,0.0,1.0,0.222222222222222,0.0,43.0885238647461,0.0,8.46699237823486,0.0,0.0,-3.1833164691925,3.97737240791321,0.0,15.9974164962769,0.0,0.0,-3.1833164691925,43.0885238647461,0.0,0.0,0.0,1.8224618434906,0.0,3.54168629646301,11.997163772583,1.07735025882721,0.213555127382278,0.61237245798111,1.50972497463226,1.0,0.0,12.0,2.12132024765015,0.0,0.0,0.0,1.5,0.470242500305176,0.0,0.0,1.06066012382507,0.0,0.0,153.413757324219,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.819,0.0,0.0,1.85840117931366,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.21927747130394,43.0099983215332,0.253036051988602,-0.0824412629008293,-0.130899995565414,-0.0824412629008293,0.0,3.0,0.0,3.0,0.0920329913496971,0.0,0.0,1.14862847328186,1.57000005245209,0.0,0.0,0.0,0.0,12.53,0.128890424966812,0.0,3.0,0.780722558498383,1.33333337306976,-0.397339552640915,0.293526530265808,0.0,0.222222223877907,0.0476121939718723,0.0,0.21927747130394,0.0,6.98917198181152,0.0,0.0,30.1461524963379,0.0,40.0209989547729,0.0,11.3339824676514,-0.189999997615814,0.0,0.0,0.0,1.8384565114975,0.571428596973419,43.0885238647461,0.0,6.28882789611816,0.0,3.77446913719177,0.0,-16.1998958587646,12.5299997329712,0.0,3.66418385505676,-16.1998958587646,0.0,0.0,0.0,0.0,0.0,0.0,0.207977369427681,0.0,0.187773495912552,0.0,0.0,2.91568183898926,0.0,1.0,0.0,0.0,43.9687728881836
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,2.0,1.793,629.067138671875,0.0,0.0833333358168602,11.0,830.081115722656,0.0,1.0,700.335083007812,19.0,56.0,0.0,0.0,352.019012451172,0.0,0.0,0.0,0.244870468974113,0.0,0.860635697841644,0.0,0.0,-0.141916289925575,0.0,0.0529459789395332,0.151374712586403,0.0,2.0,-0.0294161457568407,0.570054054260254,0.282117545604706,0.5,-0.00431009288877249,0.0,0.0,0.0,0.225014179944992,0.0,11.7894926071167,108.0,108.557960510254,0.0532932952046394,0.0,6.0,283.407409667969,0.0708615332841873,6.0,0.0,1.0,0.5,41.081241607666,0.0,0.0,0.709295392036438,0.0,0.354353904724121,1.65096366405487,0.0,0.0,0.441986858844757,0.0,44.7696990966797,1.0,0.569400668144226,4.45943164825439,10.5865087509155,0.0,0.627074122428894,235.113128662109,184.237335205078,19.3395214080811,11.0,6.0,0.0,12.0,1.0,0.0,0.0,0.0,0.0,0.219913199543953,0.588442385196686,0.0,0.0,7.63888888888889,1.0,0.0240562614053488,0.0,1.0,3.1640625,0.0,7.23567485809326,1.6,45.7709922790527,0.0,0.0,-35.8666725158691,8.57438373565674,0.0,15.9977855682373,1.0,2.0,-7.86329174041748,105.138633728027,0.0,0.0,0.0,6.04011106491089,0.0,4.12385606765747,11.9967565536499,3.64682960510254,0.252461969852448,2.58179330825806,1.22188186645508,6.63197565078735,1.79486393928528,56.0,7.68179845809937,8.44211196899414,0.0,1.22033607959747,5.36017322540283,2.0094199180603,0.839010834693909,0.0,4.72284078598022,0.0,0.366250514984131,256.529663085938,3.80187177658081,0.0,0.177149802446365,4.0,0.0,0.0,0.0,0.0,3.1080687046051,42.484,2.60960268974304,14.0,6.76997232437134,0.0,0.0,5.0,1.43704426288605,2.0,0.811929047107697,1.0,0.34992054104805,290.019989013672,0.296813607215881,-0.27420175075531,0.767099976539612,-0.0601150915026665,0.0,12.0,0.0,12.0,0.266850382089615,0.0,0.0,4.53553819656372,2.23000001907349,0.0,5.0,0.0,0.0,30.21,0.0332370921969414,9.0,144.0,0.650079429149628,7.63888883590698,-0.303208827972412,0.509409725666046,0.0,3.1640625,0.0534730888903141,1.60000002384186,0.29070457816124,0.0,22.7783432006836,0.0,0.0,85.0329666137695,0.0,140.096996307373,0.0,66.6328048706055,0.76800000667572,0.0,0.0,0.0,6.99449157714844,0.522722363471985,126.555168151855,0.0,11.6196556091309,0.0,12.5489377975464,0.0,-99.1700744628906,26.2999992370605,0.0,12.9962759017944,-21.7417221069336,1.29197371006012,18.1028366088867,0.622008442878723,0.0,1.95425176620483,0.0,0.129105433821678,15.6604595184326,0.340491086244583,2.71106457710266,0.0,19.4072151184082,0.0,1.0,0.0,8.99627590179443,552.516235351562
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,2.0,0.6499,444.616119384766,0.0,0.0,6.0,500.734069824219,0.0,2.0,382.572723388672,19.0,38.0,0.0,2.0,201.261352539062,0.0,0.0,0.0,0.0308699980378151,1.0,0.781338095664978,0.0,0.0,-0.0130338985472918,0.0,-0.00318166660144925,0.102062076330185,0.0,1.0,0.000596473691985011,0.579878091812134,0.0721687823534012,0.0,0.000170527986483648,0.0,0.0,0.0,0.634638369083405,0.0,2.64667749404907,81.0,137.203231811523,0.0320750139653683,0.0,6.0,297.377532958984,0.0226804614067078,6.0,0.0,0.0,0.5,33.0255241394043,1.0,0.0,0.907338976860046,0.0,0.315056979656219,0.0,0.0,0.0,0.19500832259655,0.0,43.0320014953613,0.0,0.219913199543953,4.16992521286011,11.0978746414185,1.0,0.169289261102676,241.671722412109,207.626083374023,20.2645606994629,9.0,6.0,0.0,9.0,0.0,0.0,0.0,0.0,2.0,0.117851130664349,0.0414122492074966,0.0,0.0,7.11111111111111,1.0,0.0,0.222222222222222,0.0,3.92,0.0,5.54895782470703,2.3801652892562,36.1607475280762,0.0,1.0,-31.0665817260742,8.31838130950928,0.0,14.0040807723999,1.0,1.0,-4.41708278656006,32.0736961364746,0.0,2.0,2.0,5.17120838165283,0.0,4.75879335403442,11.8500003814697,2.90646553039551,0.256142050027847,1.86649942398071,1.3869423866272,7.73231601715088,1.14901089668274,38.0,6.52709770202637,3.96540641784668,0.0,0.713712811470032,4.43185186386108,1.57136607170105,0.407100260257721,0.0,3.29271101951599,0.0,0.123928338289261,314.066528320312,2.42166829109192,0.0,0.0453609228134155,5.0,0.0,0.0,0.0,0.0,1.88406312465668,37.4691,1.30929589271545,8.0,6.78470134735107,0.0,0.0,5.0,0.492799282073975,0.0,0.246399641036987,0.0,0.301809757947922,289.019989013672,0.231604307889938,-0.259292125701904,0.203500002622604,-0.0368664562702179,0.0,9.0,0.0,9.0,0.0905170068144798,3.0,0.0,4.57869672775269,2.00999999046326,0.0,5.0,0.0,0.0,38.05,0.0935396179556847,6.0,94.0,0.698190271854401,7.11111116409302,-0.270762056112289,0.59983229637146,0.0,3.92000007629395,0.0585443675518036,2.38016533851624,0.0926609933376312,0.0,21.1879291534424,0.0,0.0,83.6523056030273,0.0,112.090997695923,0.0,71.8677368164062,0.301999986171722,0.0,0.0,0.0,7.01437950134277,0.461807608604431,104.468490600586,0.0,9.61207008361816,0.0,9.7199764251709,0.0,-89.7514343261719,38.0499992370605,0.0,9.52617359161377,-12.7609634399414,0.433012694120407,10.3323707580566,0.20412415266037,0.0,0.654647946357727,0.0,0.345256686210632,8.49855613708496,0.164114952087402,0.637136876583099,1.0,22.4486770629883,0.0,2.0,0.0,5.66474103927612,424.942443847656
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,5.0,0.0924,168.463088989258,0.0,0.235702261328697,0.0,178.251937866211,0.0,3.0,120.336395263672,12.0,26.0,0.0,2.0,26.9302577972412,1.0,1.0,0.0,0.161995515227318,2.0,0.680088698863983,0.0,0.0,-0.115917377173901,0.0,0.099287636578083,0.0,0.25,0.0,-0.0974544435739517,0.571846783161163,0.0,0.0,0.0330864191055298,0.0,0.0,0.0,0.8086496591568,0.0,0.319242000579834,36.0,36.2699165344238,0.0,0.0,0.0,222.938629150391,0.0,4.0,0.0,1.0,0.5,39.4910774230957,0.333333343267441,0.5,0.682049751281738,0.0,0.404590845108032,0.0,0.0,0.0,0.207906872034073,1.0,22.8313007354736,0.0,0.0477985441684723,3.80735492706299,4.70325088500977,0.0,0.00912870932370424,152.969650268555,126.46167755127,12.9207067489624,7.0,0.0,0.0,6.0,0.0,,0.0,0.0,2.0,0.150000005960464,0.180880084633827,0.0,0.0,7.0,1.0,0.0223606806248426,0.333333333333333,0.0,3.06122448979592,0.0,13.6308660507202,2.66666666666667,31.4703426361084,0.0,0.0,-26.0168762207031,6.44700574874878,0.0,15.9982595443726,0.0,0.0,-7.16521549224854,85.7414474487305,0.0,2.0,2.0,3.74988913536072,0.0,3.05924677848816,11.9966869354248,1.52700138092041,0.128319650888443,0.928863227367401,1.4671905040741,0.0,0.428999245166779,26.0,5.86180734634399,0.0,1.0,0.0386698320508003,3.18073916435242,1.1224125623703,0.0,0.0,2.62954902648926,0.0,0.0,183.927917480469,1.78202176094055,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.471404522657394,23.9135,0.0,6.0,3.89661908149719,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.432751148939133,79.0500030517578,0.288047820329666,-0.357760101556778,0.425300002098083,-0.0985294356942177,1.0,6.0,0.0,6.0,0.25370928645134,7.0,0.0,1.9655567407608,1.12999999523163,0.0,3.0,0.0,0.0,76.75,0.207525968551636,6.0,46.0,0.56724888086319,7.0,-0.355067610740662,0.468950837850571,0.0,3.06122446060181,0.0479131415486336,2.66666674613953,0.317950278520584,0.0,11.7579650878906,0.0,0.0,41.2512283325195,0.0,98.0409984588623,0.0,34.102840423584,-0.149000003933907,1.0,0.0,0.5,3.48431897163391,0.400186419487,116.699729919434,0.0,7.08403491973877,0.0,9.62890243530273,,-96.4769439697266,76.75,1.0,7.74410200119019,-26.5703716278076,1.27614235877991,9.35275650024414,0.569035589694977,0.0,0.70710676908493,0.0,0.495157301425934,8.07591533660889,0.281978189945221,0.235702261328697,0.0,10.383885383606,0.0,5.0,0.0,3.32793498039246,173.517120361328
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,5.2415,3031.349609375,0.0,2.42120456695557,0.0,5338.248046875,0.863365292549133,0.0,5204.19580078125,22.0,108.0,0.0,0.0,2816.2841796875,0.0,0.0,0.0,0.302197933197021,0.0,0.558619022369385,0.0,0.0,-0.00938520021736622,0.179558381438255,-0.0841009095311165,0.786638617515564,0.0,0.0,-0.153267174959183,0.438950747251511,2.36799788475037,0.0,0.0142642995342612,0.0,0.0,0.0,1.56363677978516,0.137066692113876,0.0,166.0,-278.6953125,0.685173511505127,0.0,0.0,547.668090820312,2.18948459625244,6.0,0.0,2.0,0.5,59.3603172302246,0.0,0.0,1.0,0.0,0.143333062529564,5.08567523956299,0.0,8.54785442352295,9.21094512939453,0.0,75.8010025024414,0.0,16.0753898620605,5.08746290206909,13.5314168930054,0.0,26.106128692627,98.7177734375,113.549827575684,6.01202249526978,17.0,0.0,2.0,19.0,0.0,0.0,0.0,0.0,0.0,2.70293641090393,16.2626686096191,0.0,0.324377715587616,12.0554016620499,1.0,2.69271945953369,0.0,0.0,2.93877551020408,1.02878987789154,9.07792949676514,0.900890548692904,179.698013305664,0.0,0.0,-206.69709777832,15.644510269165,0.0,34.9749450683594,0.0,0.0,-25.4007682800293,0.0,4.0,0.0,0.0,13.3240051269531,0.0,7.45921230316162,11.9985313415527,7.55035066604614,0.090523049235344,8.28638744354248,1.21293008327484,1.0,8.60579872131348,108.0,12.8009653091431,4.47979211807251,0.0,6.59653854370117,7.70324802398682,1.97901463508606,4.82770586013794,0.0,8.45464515686035,2.03964900970459,3.05369520187378,476.130859375,8.77745246887207,0.0,1.55455756187439,0.0,0.0,0.0,0.0,0.0,7.15872097015381,76.098,5.42301988601685,42.0,6.4887375831604,0.0,0.0,4.0,3.6037712097168,2.0,2.03003001213074,0.0,0.792666733264923,304.070007324219,0.304992228746414,-0.911762535572052,4.0327000617981,-0.11204544454813,0.0,19.0,0.0,19.0,0.260443121194839,0.0,0.0,2.94608640670776,1.78999996185303,0.0,5.0,0.0,0.0,0.0,0.24097703397274,2.0,388.0,0.207333296537399,12.055401802063,-0.16647632420063,0.238484501838684,3.0,2.93877553939819,0.0126268286257982,0.900890529155731,0.0,0.0,36.1939659118652,0.0,0.0,47.0025787353516,0.0,368.280990600586,0.0,54.0645790100098,3.54999995231628,0.0,0.0,0.0,2.86250948905945,0.439946472644806,377.4130859375,0.0,8.40603542327881,7.0,70.9892730712891,0.0,-434.118286132812,0.0,0.0,32.6621627807617,-53.3482933044434,8.76909351348877,73.9405517578125,2.61046195030212,7.0,15.9072532653809,2.38110160827637,0.33403292298317,144.78271484375,0.199757322669029,26.2001781463623,0.0,29.1366996765137,0.291666656732559,0.0,3.0,118.978088378906,2293.88208007812
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,2.0,0.851,401.463745117188,0.0,0.16666667163372,6.0,480.260833740234,0.0,2.0,343.092742919922,16.0,36.0,0.0,2.0,75.6475601196289,0.0,0.0,0.0,0.0339698940515518,0.0,0.48931673169136,0.0,0.0,-0.007046930026263,0.0,-0.0167579539120197,0.0833333358168602,0.0,0.0,0.007046930026263,0.574151933193207,0.16666667163372,0.0,-0.000226993244723417,0.0,0.0,0.0,0.0154129872098565,0.0,4.56722784042358,54.0,94.3970413208008,0.0277777779847383,0.0,6.0,268.7294921875,0.0320750139653683,4.0,0.333333343267441,0.0,0.25,39.0867309570312,0.0,0.0,0.825100421905518,0.0,0.372716456651688,1.0,0.0,0.0,0.288675129413605,0.0,38.0554008483887,0.0,0.222222223877907,4.0,7.61507940292358,0.0,0.19245009124279,213.573974609375,172.482238769531,18.4150295257568,8.0,6.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,0.980099976062775,0.0,0.0,6.125,0.333333343267441,0.0277777779847383,0.0,0.0,2.52,0.0,7.76102590560913,1.48760330578512,39.6562347412109,0.0,0.0,-32.0263557434082,7.88406467437744,0.0,14.0092792510986,0.0,2.0,-6.87852764129639,58.1980056762695,0.0,0.0,2.0,4.46410179138184,0.0,5.67403602600098,11.9935512542725,2.40470051765442,0.173155784606934,1.62891709804535,1.51789462566376,3.96540641784668,0.996011316776276,36.0,5.98312759399414,4.29827976226807,0.0,0.51089733839035,3.80453038215637,2.4039351940155,0.286372244358063,0.0,3.23902487754822,0.0,0.0641500279307365,274.552917480469,2.54033637046814,0.0,0.00925925932824612,4.0,0.0,0.0,0.0,0.0,1.50166130065918,35.2668,1.02437734603882,8.0,5.55160808563232,0.0,0.0,6.0,0.333333343267441,0.0,0.0833333358168602,0.0,0.358156621456146,200.020004272461,0.43301597237587,-0.289247095584869,-0.990000009536743,-0.0621236488223076,0.0,8.0,0.0,8.0,0.0639757141470909,0.0,0.0,3.13226008415222,1.89999997615814,0.0,3.0,0.0,0.0,52.04,0.00277631031349301,8.0,60.0,0.641843378543854,6.125,-0.334188550710678,0.518352389335632,0.0,2.51999998092651,0.0553417839109898,1.48760330677032,0.174899607896805,0.0,18.0943431854248,0.0,0.0,71.0669403076172,0.0,100.079998016357,0.0,57.3936233520508,-0.167999997735023,0.0,0.0,0.0,6.12761783599854,0.571077346801758,119.176940917969,0.0,7.42565584182739,0.0,8.7199764251709,0.0,-96.2472381591797,52.0400009155273,0.0,8.33237075805664,-20.6717014312744,1.13807117938995,10.664740562439,0.471404522657394,0.0,1.04044008255005,0.0,0.372665256261826,9.02472877502441,0.153498813509941,1.13807117938995,2.0,13.2827434539795,0.0,2.0,0.0,2.33237051963806,377.296203613281
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,6.0,0.8105,812.459045410156,1.0,0.284517794847488,5.0,1088.00964355469,0.0,5.0,810.793273925781,23.0,86.0,0.0,1.0,655.753112792969,0.0,2.0,0.0,0.577361583709717,1.0,0.615985691547394,0.0,0.0,-0.307927548885345,0.214076176285744,-0.0456277653574944,0.411866188049316,0.946721136569977,1.0,0.116700418293476,0.57793003320694,0.523541152477264,0.907166600227356,0.053083460777998,0.0,0.0,0.0,0.818957149982452,0.069376029074192,1.41923952102661,280.0,-20.7462844848633,0.0809129029512405,0.0,5.0,753.535217285156,0.0591005310416222,10.0,0.0,2.0,0.5,68.6900177001953,0.0,0.0,0.71160900592804,0.0,0.211434304714203,1.55034387111664,0.0,0.0,0.511464953422546,0.0,32.3368988037109,3.0,0.549318671226501,5.08746290206909,26.5859718322754,1.0,0.385653704404831,219.304992675781,359.751373291016,25.6953868865967,17.0,5.0,1.0,18.0,2.0,0.0,0.0,0.0,3.0,0.340259999036789,1.64070475101471,0.0,0.0,13.4320987654321,1.0,0.0216940492391586,0.166666666666667,0.0,5.76,0.0,7.44848299026489,3.48444444444444,110.269058227539,0.0,0.0,-180.887100219727,8.25598335266113,1.0,15.9989347457886,0.0,2.0,-19.7498512268066,132.474212646484,0.0,3.0,1.0,8.30821895599365,0.0,3.3716356754303,11.8999996185303,4.42289352416992,0.300253540277481,3.04593586921692,1.34446310997009,2.10257887840271,1.85359787940979,86.0,12.4138488769531,5.89347696304321,0.0,1.13159239292145,8.05855083465576,2.18144369125366,0.524005591869354,0.16666667163372,7.57446479797363,0.0,0.238036543130875,326.882049560547,5.75431346893311,0.0,0.114852920174599,2.0,0.0,1.0,0.0,1.0,4.50595331192017,52.2612,2.8917977809906,20.0,11.2657842636108,0.0,0.0,3.0,1.75651609897614,0.0,1.01843369007111,3.0,0.522581934928894,304.089996337891,0.193634435534477,-0.857251584529877,-1.28090000152588,-0.093597561120987,1.0,18.0,0.0,18.0,0.34438556432724,2.0,0.0,8.26538372039795,1.35000002384186,0.0,9.0,0.0,0.0,124.22,0.0726941972970963,16.0,580.0,0.477418094873428,13.4320983886719,-0.346941888332367,0.783164143562317,0.0,5.76000022888184,0.0559378191828728,3.48444437980652,0.28839099407196,0.0,26.490758895874,0.0,0.0,100.739128112793,0.0,232.110995292664,0.333333343267441,165.254043579102,0.880999982357025,1.33748066425323,0.0,0.0,11.803337097168,0.381498217582703,240.051284790039,0.0,13.9892416000366,0.0,22.3122978210449,0.0,-393.783874511719,124.220001220703,1.0,21.7924003601074,-42.99462890625,2.72668361663818,31.5041694641113,1.39516818523407,0.0,3.53570580482483,0.0,0.385034829378128,26.0607109069824,0.209901332855225,3.72042369842529,0.0,52.6179351806641,0.0,7.0,0.0,20.3727874755859,708.919311523438
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,1.0,1.9943,624.727905273438,1.0,0.25,10.0,851.100280761719,0.0,2.0,657.399475097656,19.0,62.0,0.0,1.0,381.661987304688,0.0,0.0,0.0,0.161649778485298,1.0,0.750783562660217,0.0,0.0,-0.0760016813874245,0.117851130664349,0.0233525708317757,0.234708055853844,0.5,1.0,-0.028472488746047,0.536952257156372,0.301472395658493,0.0,-0.0242329686880112,0.0,0.0,0.0,0.116501808166504,0.0288675129413605,3.31807708740234,122.0,55.7969779968262,0.0573895946145058,0.0,6.0,325.000701904297,0.0598532035946846,6.0,0.0,0.0,0.5,36.0029067993164,0.0,0.0,0.931053340435028,0.0,0.310149908065796,1.65096366405487,0.0,0.0,0.460541039705276,0.0,2.88579988479614,0.0,0.51336658000946,4.58496236801147,11.5604028701782,0.0,0.456104904413223,212.011856079102,187.123840332031,16.2169361114502,12.0,6.0,0.0,13.0,1.0,0.0,0.0,0.0,1.0,0.240902841091156,0.00217155995778739,0.0,0.0,8.59171597633136,1.0,0.0290892664343119,0.0769230769230769,0.0,3.39506172839506,0.0,3.8822340965271,1.70132325141777,57.5224914550781,0.0,2.0,-50.7699432373047,8.202392578125,1.0,15.9959211349487,0.0,3.0,-7.2857232093811,25.3879947662354,0.0,1.0,2.0,5.96753835678101,0.0,3.59579682350159,11.8500003814697,3.29040050506592,0.294012188911438,2.30379605293274,1.18017160892487,2.44948983192444,1.56345641613007,62.0,8.55204200744629,6.89817905426025,0.0,0.991229474544525,5.7708568572998,1.9549845457077,0.575786948204041,0.0,5.26821231842041,0.0,0.278864115476608,342.838745117188,4.27305269241333,0.0,0.132066547870636,3.0,0.0,0.0,0.0,0.0,3.34434509277344,44.9157,2.39255237579346,15.0,7.54226541519165,0.0,0.0,6.0,1.65623784065247,0.0,1.08928072452545,2.0,0.424235582351685,268.049987792969,0.259203881025314,-0.374434679746628,-0.0465999990701675,-0.053733117878437,0.0,13.0,0.0,13.0,0.256289482116699,3.0,0.0,5.47077894210815,1.67999994754791,0.0,5.0,0.0,0.0,74.5,0.0154465269297361,11.0,188.0,0.575764417648315,8.59171581268311,-0.207846507430077,0.508175611495972,0.0,3.3950617313385,0.0440406240522861,1.70132327079773,0.0689466372132301,0.0,21.8915500640869,0.0,0.0,78.0684280395508,0.0,158.095996856689,0.5,68.9039993286133,1.69200003147125,0.447213590145111,0.0,0.0,5.97150897979736,0.479956865310669,156.214874267578,0.0,10.2284488677979,0.0,14.6289024353027,0.0,-137.876861572266,71.5999984741211,0.0,14.937858581543,-19.7859706878662,1.93999695777893,20.7957534790039,0.833333313465118,0.0,2.45438528060913,0.0,0.163262516260147,17.3254795074463,0.146474212408066,2.79714465141296,0.0,20.348690032959,0.0,3.0,0.0,12.1869115829468,535.187744140625
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,1.0,2.7455,1498.69592285156,0.0,0.451980829238892,15.0,2247.361328125,0.0,3.0,2175.35107421875,33.0,90.0,0.0,3.0,1634.92407226562,2.0,0.0,0.0,0.133231282234192,3.0,0.672187089920044,0.0,0.0,-0.0559592358767986,0.078567422926426,0.00576782831922174,0.33052721619606,0.0,0.0,-0.0591857060790062,0.45676451921463,0.722711324691772,0.0,0.0498686246573925,0.0,0.0,0.0,1.17398452758789,0.0416666679084301,3.77671027183533,193.0,216.22184753418,0.151780605316162,0.0,6.0,531.967163085938,0.310428500175476,7.0,0.0,1.0,0.428571432828903,35.2722396850586,0.70710676908493,0.0,0.907035887241364,0.0,0.244077041745186,10.8793230056763,0.0,0.0,1.81319415569305,0.0,65.9133987426758,1.0,2.75430274009705,5.0,26.5693302154541,2.0,3.79187703132629,329.881500244141,395.647888183594,19.5475482940674,16.0,6.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,0.753454327583313,0.0387302413582802,0.0,0.0,11.1111111111111,0.75,0.217503532767296,0.0,0.0,4.03292181069959,0.0,5.97377824783325,1.67521367521368,50.4127311706543,0.0,2.0,-60.4631996154785,11.0772953033447,0.0,14.0050935745239,1.0,2.0,-6.97454786300659,41.2334022521973,2.0,0.0,3.0,9.61880207061768,0.0,5.97975826263428,11.8999996185303,5.88675117492676,0.180590331554413,4.91851806640625,1.22687637805939,3.96540641784668,3.9448356628418,90.0,11.2840929031372,8.77423095703125,1.0,3.04431939125061,7.68154048919678,2.9645311832428,2.26565742492676,0.0,7.23468542098999,0.0,1.29986035823822,402.307739257812,6.5051121711731,0.0,0.719668924808502,4.0,0.0,0.0,0.0,0.0,5.64928913116455,65.4841,4.66413497924805,28.0,9.71757316589355,0.0,0.0,5.0,3.25181150436401,2.0,2.19213104248047,0.0,0.256255030632019,985.030029296875,0.305069118738174,-0.307342976331711,-0.196799993515015,-0.0354526117444038,0.0,18.0,0.0,18.0,0.0992720574140549,0.0,0.0,5.57905721664429,2.55999994277954,0.0,6.0,0.0,0.0,55.43,0.120810464024544,7.0,380.0,0.743744969367981,11.1111106872559,-0.292918741703033,0.89202070236206,0.0,4.03292179107666,0.0440715551376343,1.67521369457245,0.0929640978574753,0.200000002980232,37.5154800415039,0.0,1.53652906417847,146.316009521484,0.0,198.163995742798,0.25,175.486114501953,1.24699997901917,0.0,0.0,5.373779296875,8.67014217376709,0.513804256916046,113.659645080566,0.0,19.9045181274414,0.0,17.079963684082,0.0,-136.319259643555,,0.0,18.8309268951416,-15.7246923446655,3.29127097129822,28.6894702911377,1.21379792690277,0.0,5.60223436355591,0.0,0.256307512521744,29.8280372619629,0.156769096851349,8.64026355743408,0.0,55.7037734985352,0.0,1.0,4.0,24.7170867919922,1230.45788574219
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,6.0,-6.879,467.885620117188,0.0,0.0,0.0,549.9990234375,0.0,7.0,473.473083496094,22.0,54.0,0.0,1.0,470.404693603516,0.0,0.0,3.0,0.722767889499664,4.0,0.758642256259918,0.0,0.0,-0.352232396602631,0.0,-0.24138905107975,0.0,3.1143274307251,3.0,0.63241720199585,0.465625196695328,0.0,0.0,-0.122904643416405,0.0,0.0,0.0,0.74176812171936,0.0,1.67609882354736,114.0,-46.6262245178223,0.0,0.0,0.0,774.060363769531,0.0,6.0,0.0,3.0,0.5,82.8737411499023,0.0,0.0,0.273494124412537,0.0,0.160442620515823,0.75,0.0,0.0,0.323773354291916,1.0,38.2419013977051,3.0,0.44395050406456,4.70043992996216,11.8249702453613,3.0,0.307429105043411,164.55842590332,339.003326416016,20.4021968841553,13.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,6.0,0.351763039827347,1.72029459476471,0.0,0.0,13.0,1.0,0.0,0.5,0.0,6.45333333333333,0.0,5.24546909332275,8.33333333333333,79.3511657714844,0.0,0.0,-163.469665527344,8.50413036346436,0.0,16.0007858276367,0.0,0.0,-23.4732494354248,272.979553222656,0.0,6.0,3.0,6.6349196434021,0.0,3.88559365272522,11.9963550567627,3.29253625869751,0.176673859357834,2.32637763023376,1.33310616016388,1.5,1.07660162448883,54.0,10.430721282959,4.32674884796143,0.0,0.741566359996796,5.9135913848877,2.05235648155212,0.286930650472641,0.0,5.75467252731323,0.0,0.122729115188122,102.763526916504,2.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.28867506980896,34.7782,1.15470051765442,12.0,6.481360912323,0.0,0.0,0.0,1.15470051765442,0.0,0.0,3.0,0.562045335769653,285.070007324219,0.316655158996582,-1.15785777568817,-1.31159996986389,-0.166261330246925,0.0,12.0,0.0,12.0,0.292727530002594,13.0,0.0,3.68723630905151,1.35000002384186,0.0,5.0,0.0,2.0,124.83,0.114446349442005,3.0,270.0,0.437954634428024,13.0,-0.35003873705864,0.902221083641052,0.0,6.45333337783813,0.0542982667684555,8.33333301544189,0.726505875587463,0.0,22.4731369018555,0.0,0.0,61.8316879272461,0.0,182.066995620728,0.0,127.378150939941,-1.79100000858307,0.0,0.0,0.0,7.66598463058472,0.472626358270645,211.184646606445,0.0,14.6928634643555,0.0,18.0068016052246,0.0,-435.057037353516,115.139999389648,1.0,14.4911079406738,-62.4715423583984,1.06066012382507,19.8145141601562,1.42886900901794,0.0,1.9112309217453,0.0,0.394854605197906,15.3207960128784,0.132578030228615,1.74740028381348,0.0,23.919677734375,0.0,3.0,0.0,18.9851036071777,444.532653808594
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,1.464,115.754745483398,0.0,0.0,0.0,69.4671401977539,0.0,0.0,26.0635776519775,8.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0995760634541512,0.0,0.602510631084442,0.0,0.0,-0.0248940158635378,0.0,-0.0497880317270756,0.0,0.0,2.0,0.0248940158635378,0.51469761133194,0.0,0.0,0.0,0.0,0.0,0.0,0.395277500152588,0.0,0.298971027135849,14.0,-52.1323738098145,0.0,0.0,0.0,81.7230911254883,0.0,3.0,0.0,0.0,0.333333343267441,29.7716159820557,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,20.6555995941162,0.0,0.0,3.0,1.81027221679688,2.0,0.0,92.9673156738281,31.9136066436768,4.86687231063843,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,2.28553915023804,0.0,0.0,4.0,0.5,0.0,0.333333333333333,0.0,3.0,0.0,36.3754539489746,4.0,34.5434494018555,0.0,0.0,-11.8579959869385,6.81075191497803,0.0,34.9701538085938,0.0,0.0,-5.92899799346924,0.0,0.0,1.0,0.0,3.68200039863586,0.0,5.09803342819214,11.998706817627,2.10356736183167,0.164735391736031,1.13389337062836,1.81992161273956,1.0,0.642857134342194,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.715868830680847,0.0,0.0,1.0,0.0,0.0,238.067016601562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.44,0.0,1.0,2.48567771911621,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.609490990638733,37.0200004577637,0.287997454404831,-0.209224656224251,1.51180005073547,-0.104612328112125,0.0,3.0,0.0,3.0,0.110870480537415,4.0,0.0,1.37453126907349,1.46000003814697,0.0,2.0,0.0,2.0,0.0,0.159022018313408,0.0,10.0,0.390509039163589,4.0,-0.214484810829163,0.134053036570549,0.0,3.0,0.0204432867467403,4.0,0.0,0.0,10.5471715927124,0.0,0.0,22.1324520111084,0.0,94.9279975891113,0.0,7.59757661819458,1.74000000953674,0.0,0.0,0.0,1.15864169597626,0.805223643779755,145.099685668945,0.0,5.21282815933228,2.0,19.4255065917969,0.0,-49.8094863891602,0.0,0.0,6.90347480773926,-24.9047431945801,0.0,5.90347480773926,0.0,2.0,0.0,0.0,0.500000357627869,8.71275329589844,0.198054999113083,0.0,0.0,4.68489646911621,0.0,0.0,0.0,0.0,144.702377319336
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,3.0,3.0496,1458.62084960938,0.0,0.52578341960907,12.0,1950.19226074219,0.0,3.0,1920.34289550781,40.0,100.0,0.0,0.0,1499.51171875,4.0,0.0,0.0,0.287030309438705,0.0,0.84688013792038,0.0,0.0,-0.150323867797852,0.0,0.00506332656368613,0.16666667163372,0.0,0.0,0.0119398981332779,0.606724381446838,0.19245009124279,0.0,-0.0134408306330442,0.0,0.0,0.0,1.0676097869873,0.0,0.464356660842896,377.0,230.105987548828,0.0555555559694767,0.0,12.0,773.37451171875,0.0526229776442051,12.0,0.0,1.0,0.5,40.1065711975098,0.0,0.0,0.913727819919586,0.0,0.229445099830627,3.34162521362305,0.0,0.0,1.44834876060486,0.0,92.0556030273438,0.0,1.33704519271851,5.32192802429199,62.2279510498047,0.0,1.24900186061859,423.492065429688,530.928161621094,20.1575126647949,20.0,12.0,0.0,21.0,0.0,0.0,0.0,0.0,4.0,0.813982486724854,2.86895847320557,0.0,0.0,16.3718820861678,1.0,0.183091893792152,0.19047619047619,0.0,7.31985731272295,0.0,9.29835987091064,4.25,119.295631408691,0.0,0.0,-149.559844970703,9.6077947616577,0.0,15.9949197769165,2.0,4.0,-12.3061370849609,53.2194213867188,0.0,4.0,0.0,12.4214773178101,0.0,5.53189325332642,11.9933195114136,6.58292675018311,0.388728559017181,5.21172666549683,1.56860399246216,8.69190216064453,3.29178237915039,100.0,14.6983060836792,15.6241292953491,0.0,1.98856115341187,9.48607063293457,2.16321969032288,1.23212742805481,0.100000001490116,8.69686985015869,0.0,0.733323395252228,563.65869140625,7.00575113296509,0.0,0.439376950263977,8.0,0.0,0.0,0.0,0.0,5.05976009368896,84.9705,3.68780708312988,30.0,21.7766780853271,0.0,0.0,11.0,2.66021800041199,0.0,2.01539397239685,1.0,0.313491523265839,1301.03002929688,0.0993365347385406,-0.393021494150162,1.69379997253418,-0.032338734716177,0.0,21.0,0.0,21.0,0.192921474575996,3.0,0.0,18.5458488464355,3.0,0.0,11.0,0.0,0.0,23.55,0.0490253753960133,16.0,899.0,0.686508476734161,16.3718814849854,-0.319636195898056,0.860669434070587,0.0,7.31985712051392,0.0326766520738602,4.25,0.0862721800804138,0.908560276031494,46.2578582763672,0.0,5.90230369567871,261.242980957031,0.0,248.199994087219,0.0,327.517974853516,2.06800007820129,0.0,0.0,3.77033662796021,12.4347286224365,0.418625235557556,193.38606262207,0.0,26.7821407318115,0.0,21.4944458007812,0.0,-242.446350097656,23.5499992370605,2.0,22.3292026519775,-19.9490566253662,3.62239933013916,30.3289241790771,1.52578341960907,0.0,4.27267599105835,0.0,0.543254375457764,31.9931087493896,0.153807818889618,4.8503532409668,0.0,126.835800170898,0.0,3.0,0.0,25.660737991333,1285.783203125
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,4.0,3.3799,1019.95385742188,1.0,0.370790809392929,10.0,1369.98657226562,0.0,2.0,1149.09899902344,26.0,90.0,0.0,2.0,1116.689453125,0.0,0.0,0.0,0.514703989028931,2.0,,0.0,0.0,-0.246210396289825,0.262188702821732,-0.0121598290279508,0.234708055853844,0.595275402069092,0.0,0.0113497218117118,,0.339345902204514,1.26253235340118,-0.0880708992481232,0.0,0.0,0.0,,0.0733043998479843,,270.0,,0.0544982254505157,0.0,10.0,,0.0521887913346291,9.0,0.0,2.0,0.444444447755814,,0.0,0.142857149243355,,0.0,,4.11402320861816,0.0,0.0,0.611194312572479,0.0,23.6989002227783,1.0,0.706646740436554,5.16992521286011,,2.0,0.619822919368744,,,,18.0,10.0,1.0,19.0,2.0,,0.0,0.0,4.0,0.345009863376617,0.0269616395235062,0.0,0.0,14.409972299169,0.800000011920929,0.0419318825006485,0.210526315789474,0.0,6.43786982248521,0.0,,3.75,,0.0,0.0,,9.94519424438477,1.0,16.0016937255859,1.0,3.0,,,0.0,4.0,2.0,8.99152183532715,0.0,3.41343760490417,11.9937677383423,4.8538122177124,,3.31703281402588,,4.75505018234253,2.12089276313782,90.0,13.1209554672241,10.751633644104,1.0,1.34816884994507,8.5753870010376,,0.670200765132904,0.0,7.87128496170044,0.0,0.358190029859543,,5.99172973632812,0.0,0.177748247981071,5.0,0.0,2.0,0.0,1.0,4.71259737014771,64.4645,3.03443813323975,22.0,,0.0,0.0,1.0,2.0730562210083,6.0,1.26126754283905,2.0,,423.070007324219,,,-0.164199993014336,,1.0,19.0,0.0,19.0,0.27817490696907,5.0,0.0,,1.89999997615814,0.200000002980232,8.0,0.0,3.0,116.18,,18.0,630.0,,14.4099721908569,-0.401569694280624,,0.0,6.43787002563477,,3.75,,0.0,30.9043445587158,0.0,0.0,,0.0,240.129994392395,0.0,,2.62199997901917,0.0,0.0,0.0,,,,0.0,13.8336563110352,0.0,22.592321395874,,,116.180000305176,0.0,22.0997619628906,,2.81996774673462,31.2025985717773,1.34020686149597,0.0,3.73039531707764,0.0,,26.5383224487305,,4.50892114639282,0.0,,0.0,4.0,0.0,27.8153190612793,885.028503417969
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.0,0.2506,348.132080078125,0.0,0.0,0.0,408.580535888672,0.0,2.0,264.953247070312,12.0,36.0,0.0,0.0,60.876350402832,0.0,0.0,0.0,0.250457733869553,0.0,0.34544774889946,0.0,0.0,-0.0724458023905754,0.0,-0.0126350112259388,0.0833333358168602,0.200000002980232,0.0,-0.0102426623925567,0.481700271368027,0.16666667163372,0.0,-0.112593859434128,0.0,0.0,0.0,1.54747158376267e-06,0.0,10.2046852111816,58.0,31.4316844940186,0.0277777779847383,0.0,0.0,208.91813659668,0.0226804614067078,5.0,0.0,2.0,0.400000005960464,48.8695297241211,0.0,0.0,0.710630655288696,0.0,0.465003460645676,0.333333343267441,0.0,0.0,0.157134845852852,0.0,31.0287990570068,0.0,0.123928338289261,4.0,4.71997261047363,0.0,0.122796855866909,183.516860961914,114.242454528809,20.1591682434082,8.0,0.0,4.0,8.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,0.000353440002072603,0.0,0.0,6.125,0.666666686534882,0.0,0.0,0.0,2.52,0.0,22.5789241790771,1.8,51.0400924682617,0.0,0.0,-31.7733497619629,7.11116981506348,0.0,15.9959173202515,0.0,0.0,-9.63525581359863,97.1129302978516,0.0,0.0,0.0,4.1258978843689,0.0,4.38775014877319,11.8000001907349,2.2296154499054,0.128302335739136,1.47140455245972,1.40194749832153,3.30192732810974,0.823732376098633,36.0,5.98312759399414,5.65685415267944,0.0,0.439643979072571,3.78769373893738,2.15349912643433,0.273011863231659,0.0,3.3650438785553,0.0,0.0453609228134155,238.48908996582,2.30453038215637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4267463684082,28.294,1.30473780632019,7.0,4.34526634216309,0.0,0.0,6.0,0.333333343267441,0.0,0.0,2.0,0.453171193599701,88.0199966430664,0.495596528053284,-0.282106995582581,-0.0187999997287989,-0.0855488330125809,0.0,8.0,0.0,8.0,0.189550459384918,0.0,0.0,2.19176602363586,1.89999997615814,0.0,4.0,0.0,0.0,34.14,3.5612811188912e-07,8.0,62.0,0.546828806400299,6.125,-0.290472775697708,0.340410500764847,0.0,2.51999998092651,0.0600686706602573,1.79999995231628,0.289369314908981,0.0,14.8311719894409,0.0,0.0,61.5886268615723,0.0,104.063997268677,0.0,38.3399963378906,-0.228000000119209,0.0,0.0,0.0,6.76545763015747,0.531907737255096,152.085174560547,0.0,6.28882789611816,0.0,9.54893779754639,0.0,-94.675682067871,34.1399993896484,0.0,8.66418361663818,-28.7103614807129,0.81649661064148,11.3283681869507,0.577350258827209,0.0,0.760079681873322,0.0,0.388339400291443,8.32836818695068,0.286902904510498,1.13807117938995,0.0,9.06524658203125,0.0,2.0,0.0,2.66418385505676,325.779174804688
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,6.0,1.789,889.7373046875,0.0,0.0833333358168602,6.0,1095.99645996094,0.0,6.0,1047.97192382812,31.0,76.0,0.0,4.0,919.112365722656,0.0,0.0,0.0,0.51091593503952,4.0,0.777906477451324,0.0,0.0,-0.420172512531281,0.0,0.238688826560974,0.102062076330185,0.125,2.0,-0.103510238230228,0.393758028745651,0.0589255653321743,1.15470051765442,0.146987944841385,0.0,0.0,0.0,1.52642583847046,0.0,1.80494058132172,213.0,116.488136291504,0.0320750139653683,0.0,6.0,1092.82958984375,0.0185185186564922,8.0,0.125,2.0,0.5,82.0965194702148,0.0,0.0,0.615768551826477,0.0,0.153296291828156,1.94416129589081,0.0,0.0,0.596261382102966,0.0,61.6183013916016,0.0,0.661472856998444,5.08746290206909,34.8991012573242,2.0,0.678584933280945,315.291442871094,670.226318359375,39.330738067627,17.0,6.0,0.0,17.0,0.0,0.0,0.0,0.0,7.0,0.331849694252014,3.47188687324524,0.0,0.0,15.0588235294118,1.0,0.0481125228106976,0.411764705882353,2.0,8.16326530612245,0.0,4.98999977111816,6.47933884297521,102.203742980957,0.0,0.0,-217.258148193359,9.7864465713501,0.0,15.9979295730591,1.0,1.0,-21.9856662750244,197.531356811523,1.0,7.0,4.0,9.0892391204834,0.0,4.29689455032349,11.8500003814697,4.94866752624512,0.16332246363163,3.33992052078247,1.32586872577667,8.56995296478271,2.11344957351685,76.0,12.6733617782593,9.42196369171143,2.0,1.32482039928436,8.09222412109375,3.39372539520264,0.859748303890228,0.0,7.10056400299072,0.0,0.396211087703705,316.563415527344,4.54611206054688,0.0,0.196899726986885,5.0,0.0,0.0,0.0,2.0,3.31613230705261,61.798,2.74084258079529,19.0,10.9603786468506,0.0,0.0,5.0,1.70748269557953,0.0,1.04676640033722,0.0,0.386705577373505,689.059997558594,0.309635758399963,-0.822033882141113,1.86329996585846,-0.083186574280262,2.0,17.0,0.0,17.0,0.276499420404434,11.0,0.0,6.04022741317749,2.00999999046326,0.25,7.0,0.0,3.0,106.62,0.139267608523369,6.0,564.0,0.613294422626495,15.0588235855103,-0.326867401599884,1.30370187759399,0.0,8.16326522827148,0.0765048414468765,6.47933864593506,0.384231418371201,0.0,34.1031036376953,0.0,0.0,162.08967590332,0.0,224.130994796753,0.0,344.559844970703,2.32599997520447,0.0,0.0,0.0,20.2197265625,0.430165261030197,198.803314208984,0.0,19.1368980407715,0.0,20.8178520202637,0.0,-422.603302001953,106.620002746582,0.0,19.3249225616455,-42.7657852172852,1.52015936374664,25.4269866943359,1.14982986450195,0.0,1.80274939537048,0.0,0.501945376396179,21.3249225616455,0.129555895924568,2.38158059120178,0.0,77.1494903564453,0.0,6.0,1.0,21.0993919372559,813.869079589844
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,4.0,5.6195,1414.1875,0.0,0.0,0.0,1564.35595703125,0.0,4.0,1445.25231933594,35.0,86.0,0.0,0.0,1380.51721191406,0.0,0.0,0.0,0.775110244750977,0.0,0.750188767910004,0.0,0.0,-0.584031879901886,0.0,0.415919959545135,0.0,0.0,6.0,-0.225339785218239,0.478748917579651,0.0,1.5,-0.120746485888958,0.0,0.0,0.0,1.33530139923096,0.0,7.93828630447388,287.0,-123.151397705078,0.0,0.0,0.0,1370.77465820312,0.0,10.0,0.0,0.0,0.5,94.3029708862305,0.0,0.0,0.875971734523773,0.0,0.148298472166061,0.5,0.0,0.0,4.32536792755127,0.0,101.070198059082,0.0,2.17406964302063,5.32192802429199,51.8205680847168,6.0,2.11522603034973,299.354522705078,568.458374023438,29.9544925689697,20.0,0.0,0.0,19.0,0.0,6.0,0.0,0.0,12.0,1.88350570201874,26.5482559204102,1.0,0.0186432246118784,20.0,1.0,0.0,0.631578947368421,3.0,10.6875,0.0,0.806664049625397,9.5625,304.990295410156,0.0,0.0,-579.160400390625,10.6298980712891,0.0,78.9233703613281,0.0,0.0,-46.4506187438965,89.5310897827148,0.0,12.0,0.0,20.0626068115234,0.0,4.27224493026733,11.9988422393799,11.9793787002563,0.194107741117477,9.83447360992432,1.31813824176788,3.18856120109558,8.80783653259277,86.0,15.5960121154785,5.5027928352356,0.0,2.1695032119751,9.36352062225342,4.29848098754883,1.75757551193237,0.0,7.96694564819336,0.0,1.14420306682587,632.329345703125,5.81284093856812,0.0,0.567844867706299,0.0,0.0,0.0,0.0,0.0,2.77195644378662,104.9895,2.52378296852112,24.0,13.8131542205811,0.0,0.0,0.0,1.60339784622192,3.0,0.732962906360626,1.0,0.585301399230957,776.109985351562,0.311187505722046,-1.11145639419556,5.15250015258789,-0.0891425535082817,0.0,19.0,0.0,19.0,0.454091250896454,20.0,2.0,8.17937183380127,1.24000000953674,1.5,9.0,0.0,3.0,54.57,0.0966688245534897,5.0,910.0,0.414698600769043,20.0,-0.282610952854156,0.787490725517273,0.0,10.6875,0.0414962396025658,9.5625,0.124028250575066,0.0,50.9798965454102,0.0,0.0,216.092178344727,0.0,682.492992401123,0.0,410.347595214844,5.55000019073486,0.0,0.0,0.0,21.6229629516602,0.465655654668808,422.505920410156,0.0,38.324104309082,6.0,288.296844482422,0.0,-802.316345214844,54.5699996948242,0.0,63.6533355712891,-64.3484802246094,2.914057970047,85.2536849975586,1.79280209541321,0.0,2.76260256767273,0.0,0.37373360991478,203.039840698242,0.239105775952339,3.4160749912262,0.0,112.581420898438,0.176776692271233,4.0,3.0,100.779823303223,1392.84375
+InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,7.0,1.5041,1802.03894042969,0.0,0.501834213733673,11.0,2631.900390625,0.0,7.0,2558.64990234375,40.0,110.0,0.0,0.0,2387.869140625,3.0,0.0,1.0,0.556128084659576,1.0,0.96094411611557,0.0,0.0,-0.26501190662384,0.0641500279307365,-0.235563352704048,0.368586242198944,1.73205077648163,1.0,0.53844028711319,0.474950551986694,0.610585689544678,0.0,-0.272719651460648,0.0,0.0,0.0,1.57529616355896,0.0333333350718021,2.3677282333374,327.0,189.350479125977,0.143923744559288,0.0,6.0,1137.12084960938,0.203078404068947,10.0,0.0,1.0,0.5,60.9296226501465,0.0,0.0,0.834465086460114,0.0,0.147143453359604,3.30192732810974,0.0,0.0,1.90072429180145,0.0,82.6871032714844,1.0,2.96248936653137,5.39231729507446,48.8552207946777,1.0,3.5044686794281,388.871673583984,751.528625488281,27.3800983428955,21.0,6.0,0.0,22.0,1.0,0.0,0.0,0.0,4.0,1.08959853649139,0.0194323603063822,0.0,0.0457007065415382,17.3553719008264,1.0,0.223632201552391,0.181818181818182,0.0,6.62993572084481,0.0,2.97943019866943,3.85484830458061,117.396850585938,0.0,0.0,-226.879699707031,11.2671213150024,0.0,31.9728298187256,0.0,1.0,-19.7403011322021,97.3995513916016,0.0,4.0,1.0,12.6292676925659,0.0,5.83389377593994,11.9989995956421,7.39734792709351,0.271470695734024,6.01187753677368,1.47391593456268,5.69588470458984,4.07824754714966,110.0,15.7840929031372,7.12982368469238,0.0,3.02610349655151,9.72103309631348,2.83525609970093,1.71308505535126,1.44224953651428,9.8722095489502,0.0,0.982962310314178,490.993316650391,7.04340839385986,0.0,0.510223686695099,5.0,0.0,0.0,0.0,1.0,6.43138837814331,78.7584,4.14934492111206,33.0,14.4747915267944,0.0,0.0,6.0,2.7086546421051,2.0,1.67570495605469,3.0,0.339095205068588,1261.07995605469,0.195875436067581,-0.655331194400787,-0.139400005340576,-0.0570189170539379,0.0,22.0,0.0,22.0,0.299504488706589,7.0,0.0,10.0642395019531,2.00999999046326,0.0,9.0,0.0,0.0,95.75,0.108830317854881,10.0,890.0,0.660904824733734,17.3553714752197,-0.305180907249451,1.27725648880005,0.0,6.62993574142456,0.0465337038040161,3.85484838485718,0.165534883737564,0.766309440135956,44.9570655822754,2.0,3.44248843193054,228.809326171875,0.0,294.22699546814,0.0,442.194061279297,-1.31099998950958,0.0,1.0,4.53883028030396,16.1102542877197,0.521705687046051,199.521194458008,0.0,32.8249320983887,0.0,31.3055934906006,0.0,-385.592193603516,,3.0,33.1943588256836,-33.5495262145996,3.97441077232361,41.1467437744141,2.76260161399841,0.0,7.6715350151062,0.0,0.477259635925293,41.4881706237793,0.144197314977646,10.1045179367065,0.0,108.280609130859,0.353553384542465,4.0,2.0,42.8203430175781,1540.43920898438
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,1.0,2.0086,544.82275390625,1.0,0.333333343267441,6.0,703.052307128906,0.0,1.0,592.896484375,19.0,52.0,0.0,1.0,282.961791992188,1.0,0.0,0.0,0.0742227435112,0.0,0.546959459781647,0.0,0.0,-0.00237060966901481,0.0,-0.00794222764670849,0.0680413842201233,0.5,0.0,-0.027372021228075,0.512890458106995,0.175366476178169,0.0,-0.0208770800381899,0.0,0.0,0.0,0.0910211503505707,0.0,1.15751731395721,99.0,47.6214408874512,0.0240562614053488,0.0,6.0,267.919708251953,0.0487034358084202,6.0,0.0,0.0,0.5,32.1099319458008,0.0,0.25,0.949845731258392,0.0,0.415920585393906,1.65096366405487,0.0,0.0,0.607304692268372,0.0,12.6099996566772,0.0,0.487679213285446,4.45943164825439,11.6031284332275,1.0,0.521502315998077,208.203063964844,151.258178710938,13.0185766220093,11.0,6.0,0.0,11.0,0.0,0.0,0.0,0.0,1.0,0.33947429060936,0.023870250210166,0.0,0.0,9.09090909090909,1.0,0.0605351217091084,0.0909090909090909,0.0,3.6,0.0,7.69291973114014,2.21453287197232,59.220043182373,0.0,0.0,-43.0229797363281,8.2379035949707,1.0,15.9959201812744,1.0,3.0,-7.04059886932373,18.4961261749268,0.0,1.0,1.0,6.07311105728149,0.0,3.59801554679871,11.8500003814697,3.11546421051025,0.250892519950867,2.29800081253052,1.13273441791534,1.65096366405487,1.47363948822021,52.0,8.43072128295898,5.85380077362061,0.0,0.74143785238266,5.10906076431274,2.28950643539429,0.479971617460251,0.0,4.7717170715332,0.0,0.19537553191185,350.28857421875,3.58154726028442,0.0,0.0402412042021751,3.0,0.0,0.0,0.0,0.0,2.19468545913696,44.4134,1.74405467510223,14.0,7.16717004776001,0.0,0.0,5.0,0.978095650672913,0.0,0.336287319660187,2.0,0.435434639453888,251.039993286133,0.319443583488464,-0.316340446472168,-0.154499992728233,-0.0517682917416096,0.0,11.0,0.0,11.0,0.255158215761185,2.0,0.0,4.78664255142212,1.78999996185303,0.0,5.0,0.0,0.0,71.84,0.0126997334882617,10.0,152.0,0.564565360546112,9.09090900421143,-0.322605133056641,0.410153090953827,0.0,3.59999990463257,0.0353012941777706,2.21453285217285,0.0501542687416077,0.0,21.4583435058594,0.0,1.14471423625946,76.7821044921875,0.0,144.088996887207,0.0,55.7817039489746,1.76499998569489,0.0,0.0,1.5,4.8010516166687,0.49460580945015,160.581619262695,0.0,9.34165573120117,0.0,13.2689142227173,0.0,-116.661514282227,60.1599998474121,0.0,12.439302444458,-19.0913543701172,2.12630128860474,17.1033935546875,0.971404492855072,0.0,2.02068448066711,0.0,0.125238165259361,16.159294128418,0.176108047366142,2.72215032577515,1.0,19.7678031921387,0.0,3.0,0.0,10.0207262039185,491.833587646484
+InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,2.0,2.6541,1102.6318359375,1.0,0.25,11.0,1476.61975097656,0.0,2.0,1182.59765625,24.0,76.0,0.0,2.0,905.28173828125,0.0,0.0,0.0,0.160057216882706,2.0,0.904299914836884,0.0,0.0,-0.0828894302248955,0.117851130664349,0.0397389568388462,0.269225835800171,0.5,1.0,-0.0335560068488121,0.508316159248352,0.260491460561752,0.0,0.0131756281480193,0.0,0.0,0.0,0.96575504541397,0.125,7.16809415817261,217.0,-13.2641229629517,0.152777776122093,0.0,6.0,490.680145263672,0.131878897547722,9.0,0.0,1.0,0.444444447755814,51.0734786987305,0.5,0.125,0.908409655094147,0.0,0.259665191173553,2.18224716186523,0.0,0.0,0.907746195793152,0.0,27.4890995025635,0.0,1.20815372467041,4.90689039230347,20.2399578094482,1.0,1.13007295131683,218.304107666016,238.106414794922,20.942211151123,15.0,6.0,0.0,16.0,1.0,0.0,0.0,0.0,2.0,0.463183611631393,0.299208998680115,0.0,0.0,11.484375,0.800000011920929,0.0464432910084724,0.125,0.0,4.88842975206612,0.0,9.82738494873047,2.76543209876543,104.176139831543,0.0,1.0,-113.625930786133,10.4095087051392,1.0,31.9720726013184,1.0,2.0,-13.5552225112915,41.2039527893066,0.0,2.0,2.0,8.58231353759766,1.0,3.581618309021,11.9989995956421,5.37411880493164,0.318004578351974,4.21595048904419,1.34090161323547,4.25141477584839,3.11246466636658,76.0,10.8364992141724,9.28654956817627,1.0,2.25085806846619,7.16470384597778,1.48872113227844,1.30064594745636,0.0,6.59718084335327,0.0,0.736411273479462,408.668365478516,5.16134738922119,0.0,0.419602483510971,4.0,0.0,0.0,0.0,0.0,3.96232509613037,58.7824,2.77571749687195,19.0,10.1148548126221,0.0,0.0,5.0,1.86828088760376,1.0,1.28930222988129,2.0,0.514742076396942,415.059997558594,0.147181659936905,-0.561434209346771,0.546999990940094,-0.0669773668050766,0.0,16.0,0.0,16.0,0.175446391105652,2.0,0.0,7.66037845611572,1.78999996185303,0.0,8.0,0.0,0.0,113.7,0.0954788848757744,9.0,387.0,0.485257893800735,11.484375,-0.2833231985569,0.52927553653717,0.0,4.88842964172363,0.0465514548122883,2.76543211936951,0.0915903225541115,0.0,29.6451377868652,0.0,0.0,98.2089767456055,0.0,214.184997558594,0.0,107.117485046387,2.81800007820129,0.16666667163372,0.0,0.0,9.42132186889648,0.479366421699524,231.568222045898,0.0,14.0348634719849,0.0,23.7566547393799,0.0,-252.57373046875,,0.0,21.1112442016602,-30.1312656402588,2.33241391181946,30.3600959777832,1.12200844287872,0.0,2.94782185554504,0.0,0.35321906208992,22.9952640533447,0.173182725906372,3.15315866470337,0.0,41.3684425354004,0.0,3.0,1.0,20.3326797485352,957.91650390625
+InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,0.0,5.763,2094.28271484375,0.0,0.514171063899994,21.0,3156.94799804688,0.0,0.0,3470.3359375,36.0,114.0,0.0,0.0,2862.78344726562,2.0,0.0,0.0,0.0029164245352149,0.0,0.866748809814453,0.0,0.0,-0.00094164244364947,0.0,-8.28950287541375e-05,0.259259253740311,0.0,0.0,-3.76299794879742e-06,0.492347031831741,0.520005404949188,0.0,-0.00137532560620457,0.0,6.0,0.0,0.226672247052193,0.0,0.9737029671669,308.0,128.142715454102,0.0920138880610466,0.0,21.0,411.439453125,0.168719559907913,9.0,0.0,0.0,0.444444447755814,25.3427314758301,0.0,0.0,1.0,0.0,0.0776126235723495,13.8563365936279,0.0,0.0,1.8180285692215,0.0,94.1108016967773,0.0,2.85303997993469,5.32192802429199,43.0782508850098,2.0,4.01821756362915,325.105621337891,256.214050292969,16.2378120422363,20.0,18.0,0.0,23.0,0.0,0.0,0.0,0.0,0.0,0.684508442878723,15.4401845932007,0.0,0.0,13.648393194707,0.800000011920929,0.220477163791656,0.0,0.0,5.32525951557093,0.0,1.03734529018402,2.11764705882353,102.828132629395,0.0,0.0,-81.0383148193359,11.7756671905518,0.0,12.1502704620361,8.0,2.0,-4.7533917427063,0.0,0.0,0.0,0.0,11.7735023498535,0.0,7.16275787353516,11.8500003814697,7.06538391113281,0.253311395645142,5.50484275817871,1.32160115242004,12.06662940979,4.44310855865479,114.0,13.6898698806763,25.0513782501221,0.0,3.40493202209473,9.7708568572998,4.31584978103638,2.54271554946899,0.0,8.857346534729,0.0,1.46913778781891,522.068542480469,8.33545684814453,0.0,0.938762664794922,10.0,0.0,0.0,0.0,0.0,7.50798368453979,88.434,6.59187889099121,39.0,13.8104944229126,0.0,0.0,10.0,4.50951337814331,0.0,3.43521308898926,0.0,0.377274036407471,1141.0,0.312505096197128,-0.297327697277069,3.9293999671936,-0.0174400843679905,0.0,23.0,0.0,23.0,0.118216030299664,0.0,1.0,9.26797294616699,3.66000008583069,0.0,8.0,0.0,0.0,0.0,0.0164130441844463,18.0,696.0,0.622725963592529,13.6483936309814,-0.184649363160133,0.490767061710358,0.0,5.32525968551636,0.0311028379946947,2.11764717102051,0.0,0.200000002980232,45.8686866760254,0.0,4.46757888793945,169.727416992188,0.0,240.219993591309,0.0,133.761291503906,6.29199981689453,0.0,0.0,6.1032543182373,8.47725105285645,0.558860898017883,196.962905883789,0.0,17.4913120269775,0.0,20.0,0.0,-155.225433349609,0.0,0.0,23.0,-9.10491943359375,3.75943374633789,34.0,1.20700895786285,0.0,6.94593858718872,0.0,0.270393162965775,39.0,0.0791637524962425,11.3322248458862,0.0,65.955451965332,0.0,0.0,0.0,35.0,1705.71301269531
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.0,0.229,345.379577636719,1.0,0.232307806611061,0.0,390.869873046875,0.0,3.0,366.9111328125,18.0,44.0,0.0,2.0,271.948516845703,1.0,1.0,0.0,0.177179396152496,2.0,0.791361570358276,0.0,0.0,-0.0908701494336128,0.0,0.0677378922700882,0.0,0.94494080543518,1.0,-0.172220125794411,0.652572751045227,0.0,0.0,0.143867969512939,0.0,0.0,0.0,0.966811060905457,0.0,0.0399551130831242,92.0,13.85777759552,0.0,0.0,0.0,334.354064941406,0.0,6.0,0.0,1.0,0.5,34.8994903564453,0.81649661064148,0.81649661064148,0.929257810115814,0.0,0.293685853481293,0.0,0.0,0.0,0.220595866441727,2.0,30.2331008911133,0.0,0.213745668530464,4.45943164825439,12.1013946533203,2.0,0.134336724877357,185.1201171875,173.677642822266,11.4934167861938,11.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,5.0,0.133956387639046,0.0548028089106083,0.0,0.0,11.0,1.0,0.0186339002102613,0.5,0.0,5.625,0.0,6.67761611938477,3.78698224852071,61.0348892211914,0.0,1.0,-57.2622604370117,,1.0,,0.0,0.0,-8.34151363372803,25.2112808227539,0.0,5.0,2.0,5.77349233627319,0.0,,,2.73198962211609,0.262413889169693,1.48786413669586,1.3561589717865,0.0,0.77624100446701,44.0,8.85337162017822,0.5,1.0,0.390444695949554,5.12942743301392,1.27777135372162,0.114011950790882,1.0,4.08207893371582,0.0,0.0433012694120407,331.171173095703,2.80262804031372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.20025706291199,38.1994,0.524377405643463,13.0,7.0855860710144,0.0,0.0,0.0,0.310301214456558,0.0,0.0,3.0,0.480557709932327,179.080001831055,0.180333897471428,-0.450853914022446,0.234099999070168,-0.0656768456101418,0.0,10.0,0.0,10.0,,11.0,0.0,4.84100389480591,0.910000026226044,0.0,5.0,0.0,2.0,114.37,0.136447578668594,9.0,164.0,0.51944226026535,11.0,,0.487334996461868,0.0,5.625,0.0322502329945564,3.78698229789734,0.070742204785347,0.0,17.853551864624,0.0,1.0,65.9735565185547,0.0,154.064997673035,0.333333343267441,61.8956642150879,0.737999975681305,2.14913988113403,0.0,0.333333343267441,4.0960521697998,0.368883311748505,171.262329101562,0.0,9.8664493560791,0.0,15.1233472824097,0.0,-160.676422119141,102.690002441406,1.0,13.0451154708862,-23.4060745239258,1.53812456130981,16.3733749389648,0.705118358135223,0.0,2.42094039916992,0.0,0.334702849388123,17.4289970397949,0.211747899651527,1.75395786762238,0.0,25.1673793792725,0.0,7.0,0.0,17.5344753265381,334.616882324219
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,2.0,3.7145,963.750732421875,0.0,0.0,12.0,1225.615234375,0.0,1.0,1046.67150878906,25.0,74.0,0.0,1.0,718.500915527344,0.0,0.0,0.0,0.158145248889923,0.0,0.855598151683807,0.0,0.0,-0.0615888610482216,0.0,-0.013026176020503,0.16666667163372,0.0,0.0,-0.0063239554874599,0.551024198532104,0.284517794847488,0.0,-0.0619644075632095,0.0,0.0,0.0,1.0428546667099,0.0,3.64870190620422,240.0,80.0923690795898,0.0555555559694767,0.0,12.0,529.732299804688,0.0702150091528893,10.0,0.0,0.0,0.5,46.868408203125,0.0,0.0,0.933834314346313,0.0,0.305756390094757,1.53261888027191,0.0,0.0,0.554505228996277,0.0,70.4521026611328,0.0,0.540796756744385,4.90689039230347,23.9055938720703,0.0,0.602014720439911,301.3828125,305.453186035156,22.831226348877,15.0,12.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.421290040016174,0.86694723367691,0.0,0.0,11.484375,1.0,0.0,0.125,1.0,5.36507936507936,0.0,4.16223049163818,3.5,115.662582397461,0.0,0.0,-117.224685668945,8.57056617736816,0.0,34.9688529968262,0.0,4.0,-12.563591003418,34.5830268859863,0.0,2.0,1.0,8.73829460144043,0.0,5.53903722763062,11.8500003814697,4.9066047668457,0.357598811388016,3.56145358085632,1.18731474876404,8.69190216064453,2.18141603469849,74.0,10.6733617782593,12.3619976043701,0.0,1.30057799816132,7.23718357086182,1.25826513767242,0.918176889419556,0.0,6.48749780654907,0.0,0.361859768629074,488.090209960938,4.93752384185791,0.0,0.180626302957535,8.0,0.0,0.0,0.0,0.0,3.60103964805603,62.3804,3.21497464179993,18.0,12.1195592880249,0.0,0.0,12.0,1.65425360202789,0.0,1.06531405448914,0.0,0.423381984233856,466.029998779297,0.103821031749249,-0.429100036621094,0.931100010871887,-0.0459889248013496,0.0,16.0,0.0,16.0,0.118355363607407,0.0,0.0,9.81843948364258,2.45000004768372,0.0,9.0,0.0,0.0,35.25,0.0860472396016121,14.0,404.0,0.576618015766144,11.484375,-0.310048550367355,0.584405601024628,0.0,5.36507940292358,0.0436816476285458,3.5,0.0661656782031059,0.0,31.869930267334,0.0,0.0,157.524719238281,0.0,209.5909948349,0.0,159.652191162109,1.82599997520447,0.0,0.0,0.0,11.9332714080811,0.35895374417305,221.290435791016,0.0,12.6080703735352,1.0,23.8472099304199,,-224.279098510742,35.25,0.0,18.7821063995361,-24.0371799468994,1.62954914569855,26.5642127990723,0.98559856414795,1.0,1.96420383453369,0.0,0.277336806058884,23.5642127990723,0.122446238994598,2.76322031021118,1.0,48.9087867736816,0.0,2.0,0.0,14.7821063995361,867.363525390625
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,2.0,-0.3643,128.096176147461,0.0,0.0,0.0,93.1795883178711,0.0,2.0,54.686637878418,13.0,14.0,0.0,2.0,22.188009262085,0.0,0.0,0.0,0.0308170355856419,1.0,0.837085485458374,0.0,0.0,-0.0133566269651055,0.0,-0.00259791756980121,0.0,0.0,1.0,0.00047824697685428,0.532232820987701,0.0,0.0,6.77801217534579e-05,0.0,0.0,0.0,0.272742509841919,0.0,4.62869167327881,24.0,105.658111572266,0.0,0.0,0.0,275.176391601562,0.0,4.0,0.0,0.0,0.5,46.1657485961914,1.0,0.0,0.831338942050934,0.0,0.384097784757614,0.0,0.0,0.0,0.0,0.0,23.4435005187988,1.0,0.0,3.32192802429199,3.96872735023499,1.0,0.0,248.059768676758,174.819305419922,21.6244792938232,5.0,0.0,1.0,4.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0880902409553528,0.0,0.0,5.0,1.0,0.0,0.5,0.0,4.0,0.0,15.9620971679688,4.0,55.602352142334,0.0,1.0,-39.1855735778809,6.30200624465942,0.0,14.1130771636963,0.0,0.0,-9.58241844177246,65.8556365966797,0.0,2.0,2.0,3.06891417503357,0.0,4.47300291061401,11.9989995956421,1.45872509479523,0.345079571008682,0.696923434734344,1.16336750984192,1.0,0.262188702821732,14.0,4.12132024765015,0.0,0.0,0.0833333358168602,2.41421365737915,0.718316256999969,0.0,0.0,1.35355341434479,0.0,0.0,324.605773925781,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.353553384542465,22.3871,0.0,2.0,4.79790830612183,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.364700973033905,124.019996643066,0.149714455008507,-0.257021814584732,-0.29679998755455,-0.0628519654273987,0.0,4.0,0.0,4.0,0.0279659405350685,5.0,0.0,3.80684971809387,1.57000005245209,0.0,3.0,0.0,3.0,38.05,0.0568461269140244,2.0,20.0,0.635299026966095,5.0,-0.373645186424255,0.447724908590317,0.0,4.0,0.0553818605840206,4.0,0.168661057949066,0.0,12.8143444061279,0.0,1.41421353816986,96.857765197754,0.0,64.0469989776611,0.0,68.2601928710938,-0.174999997019768,0.0,0.0,0.0,8.44352531433105,0.434702098369598,142.401657104492,0.0,7.42565584182739,0.0,5.71997594833374,0.0,-100.357093811035,38.0499992370605,0.0,4.52617311477661,-24.5412673950195,0.0,3.33237051963806,0.0,0.0,0.0,0.0,0.196432620286942,2.33237051963806,0.20003280043602,0.0,1.0,9.51245594024658,0.0,2.0,0.0,1.16618525981903,151.858428955078
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.0,0.3736,109.268714904785,0.0,0.0,0.0,64.3463668823242,0.0,1.0,24.1673145294189,9.0,10.0,0.0,1.0,0.0,0.0,0.0,0.0,0.126469030976295,1.0,0.45955365896225,0.0,0.0,-0.0336287319660187,0.0,-0.0576647855341434,0.0,0.0,2.0,0.0280589982867241,0.75109988451004,0.0,0.0,0.0,0.0,0.0,0.0,0.459529966115952,0.0,12.5050354003906,14.0,61.1627578735352,0.0,0.0,0.0,152.656280517578,0.0,3.0,0.0,0.0,0.333333343267441,39.5015983581543,0.0,0.0,0.758483290672302,0.0,0.736854016780853,0.0,0.0,0.0,0.0,0.0,20.5881004333496,0.0,0.0,3.0,2.00607538223267,2.0,0.0,173.209259033203,92.6939468383789,14.3444757461548,4.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,1.0,0.0,0.204032883048058,0.0,0.0,4.0,0.5,0.0,0.333333333333333,0.0,3.0,0.0,27.2592105865479,4.0,31.9619083404541,0.0,0.0,-17.1046028137207,7.22680854797363,0.0,78.9185180664062,0.0,0.0,-7.17621374130249,68.8940353393555,0.0,1.0,1.0,3.82538819313049,0.0,4.10249853134155,11.9989070892334,2.20495796203613,0.120731398463249,1.20558726787567,1.54254853725433,1.0,0.439155042171478,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.82973462343216,0.0,0.0,1.0,0.0,0.0,216.361709594727,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.8798,0.0,1.0,2.54950833320618,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.392793118953705,52.0200004577637,0.325448870658875,-0.210205540060997,0.451700001955032,-0.088191457092762,1.0,3.0,0.0,3.0,0.104870960116386,4.0,0.0,1.2602436542511,1.46000003814697,0.0,2.0,0.0,2.0,20.23,0.180242598056793,0.0,10.0,0.607206881046295,4.0,-0.394338667392731,0.324950307607651,0.0,3.0,0.0502863675355911,4.0,0.24151673913002,0.0,10.7059650421143,0.0,0.0,49.408935546875,0.0,119.924998283386,0.0,26.4414825439453,0.603999972343445,0.0,0.0,0.0,4.09184408187866,0.435475766658783,112.046493530273,0.0,6.75603485107422,1.0,48.0325584411621,0.0,-59.9623374938965,20.2299995422363,0.0,8.98476791381836,-25.1571216583252,0.0,7.9847674369812,0.0,0.0,0.0,0.0,0.355972945690155,8.86197566986084,0.392007440328598,0.0,0.0,5.03609943389893,0.0,1.0,0.0,0.0,138.397537231445
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,1.8013,177.395156860352,0.0,0.0,0.0,155.535827636719,0.0,0.0,61.1233901977539,12.0,16.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0495115518569946,0.0,0.696769833564758,0.0,0.0,-0.0277536027133465,0.0,0.00625614169985056,0.0,0.0,1.0,-0.00325831468217075,0.598463714122772,0.0,0.0,0.0,0.0,0.0,0.0,0.376854181289673,0.0,11.5899248123169,19.0,127.361999511719,0.0,0.0,0.0,129.881576538086,0.0,3.0,0.0,1.0,0.333333343267441,26.9944438934326,0.0,0.0,1.0,0.0,0.456997215747833,0.0,0.0,0.0,0.283473342657089,0.0,24.7569999694824,1.0,0.0,3.32192802429199,4.06783151626587,2.0,0.0,239.608840942383,88.4475479125977,11.7283878326416,5.0,0.0,0.0,4.0,0.0,0.0,1.0,0.0,1.0,0.25,3.64733600616455,0.0,0.0,5.0,0.5,0.0,0.25,0.0,2.25,0.0,32.0524597167969,4.0,39.4946937561035,0.0,0.0,-14.5787973403931,7.40600967407227,0.0,34.9693794250488,1.0,0.0,-5.3714485168457,0.0,0.0,1.0,0.0,4.0481071472168,0.0,5.32911539077759,11.9985990524292,2.00889039039612,0.106300204992294,1.35799860954285,1.42134261131287,0.0,0.684365212917328,16.0,4.28445720672607,1.0,0.0,0.0,2.27005553245544,1.58175659179688,0.0,0.0,1.80209517478943,0.0,0.0,351.855682373047,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.534,0.0,2.0,3.73116302490234,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.319013863801956,101.01000213623,0.423931241035461,-0.117758572101593,1.90980005264282,-0.0433872640132904,0.0,4.0,0.0,4.0,0.112629309296608,5.0,0.0,1.7725522518158,1.78999996185303,0.0,2.0,0.0,3.0,0.0,0.101001799106598,2.0,18.0,0.680986106395721,5.0,-0.211715161800385,0.251374512910843,0.0,2.25,0.0333329476416111,4.0,0.0,0.5,13.8875513076782,0.0,1.0,84.3077392578125,0.0,83.496997833252,0.0,31.1207733154297,1.24100005626678,0.0,0.0,2.0,4.12669992446899,0.511281430721283,112.246849060059,0.0,8.07244873046875,1.0,12.7127532958984,0.0,-41.434024810791,0.0,0.0,5.95173740386963,-15.266056060791,0.40824830532074,5.95173740386963,0.40824830532074,1.0,0.0,0.0,0.311597466468811,5.90347480773926,0.188508883118629,0.0,0.0,8.85559749603271,0.0,0.0,0.0,0.0,201.709381103516
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,1.0,1.3404,170.179931640625,0.0,0.0,0.0,160.31867980957,0.0,0.0,91.6969985961914,16.0,24.0,0.0,0.0,56.0203437805176,2.0,1.0,0.0,0.0988028720021248,0.0,0.807543456554413,0.0,0.0,-0.0633709132671356,0.0,0.0365481041371822,0.0,0.0,1.0,-0.0186936315149069,0.373128801584244,0.0,0.5,-0.00326011050492525,0.0,0.0,0.0,0.503792464733124,0.0,3.86287760734558,47.0,112.21085357666,0.0,0.0,0.0,146.85432434082,0.0,5.0,0.0,0.0,0.400000005960464,20.7425231933594,0.0,0.0,0.938923418521881,0.0,0.455862015485764,0.0,0.0,0.0,0.16666667163372,0.0,25.7915000915527,0.0,0.0745356008410454,3.80735492706299,5.92793464660645,3.0,0.0304290316998959,210.677688598633,100.079177856445,7.98872900009155,7.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,3.0,0.40824830532074,2.14593195915222,0.0,0.0,7.0,0.666666686534882,0.0,0.5,1.0,4.16666666666667,0.0,8.60735321044922,6.0,30.4404850006104,0.0,0.0,-14.4602813720703,6.83800363540649,0.0,16.0168704986572,0.0,0.0,-3.94276571273804,18.8814868927002,1.0,3.0,0.0,4.54816722869873,0.0,2.50732326507568,11.9989995956421,2.21677231788635,0.208259657025337,1.76414859294891,1.16171479225159,0.0,0.460573554039001,24.0,5.69867038726807,1.0,0.0,0.179500222206116,3.27005553245544,1.32611453533173,0.0608580633997917,0.0,2.53607535362244,0.0,0.0,290.263031005859,1.13502776622772,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.61237245798111,26.585,0.40824830532074,4.0,4.70428705215454,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.318513929843903,183.029998779297,0.28189492225647,-0.151305109262466,-1.46490001678467,-0.0412551201879978,0.0,6.0,0.0,6.0,0.229499146342278,7.0,0.0,2.87437987327576,1.57000005245209,0.0,4.0,0.0,3.0,38.66,0.107092209160328,3.0,52.0,0.681486070156097,7.0,-0.244230672717094,0.323729395866394,0.0,4.16666650772095,0.0258414056152105,6.0,0.061076570302248,0.5,15.7451372146606,0.0,1.0,65.1298522949219,0.0,94.0489978790283,0.0,30.9389305114746,1.92999994754791,0.0,0.0,2.0,2.46967196464539,0.447820574045181,98.4668426513672,0.0,11.3928632736206,0.0,8.90892601013184,0.0,-46.775146484375,38.6599998474121,0.0,7.43902397155762,-12.753794670105,0.288675129413605,7.27274608612061,0.40824830532074,0.0,0.20412415266037,0.0,0.340765416622162,5.16246128082275,0.215010657906532,0.20412415266037,0.0,12.5525560379028,0.0,3.0,1.0,3.66446256637573,183.268737792969
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.0,0.7472,622.653137207031,0.0,0.0,0.0,749.134826660156,0.0,2.0,653.450317382812,19.0,36.0,0.0,2.0,225.708770751953,0.0,0.0,0.0,0.238225370645523,2.0,0.924266219139099,0.0,1.0,-0.0544596798717976,0.0,0.0673163533210754,0.0,0.25,4.0,-0.313291847705841,0.534198999404907,0.0,0.0,0.181322500109673,0.0,0.0,0.0,1.19923341274261,0.0,5.13741302490234,48.0,15.0714139938354,0.0,0.0,0.0,420.592498779297,0.0,4.0,0.0,0.0,0.5,58.4774856567383,0.0,0.0,0.747198879718781,0.0,0.367468804121017,0.0,0.0,0.0,2.5574369430542,0.0,43.7966995239258,0.0,3.27932834625244,4.16992521286011,7.33345937728882,4.0,0.0,203.192520141602,218.395782470703,16.4200210571289,9.0,0.0,0.0,8.0,0.0,2.0,0.0,0.0,4.0,0.70710676908493,0.284728974103928,0.0,0.125,9.0,1.0,0.0,0.5,0.0,3.92,0.0,11.5848588943481,2.0,73.6143493652344,0.0,0.0,-79.1223220825195,11.2255029678345,0.0,78.91943359375,0.0,0.0,-16.4576587677002,98.9245147705078,0.0,4.0,2.0,8.15077590942383,0.0,5.10343742370605,11.9988565444946,4.82412958145142,0.0418655835092068,3.20495796203613,1.60846745967865,3.0,3.6167619228363,36.0,7.3284273147583,0.0,0.0,1.89259576797485,4.24264049530029,1.68767786026001,0.0,0.0,2.91421365737915,4.0,0.0,292.389099121094,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.5,44.1926,0.0,12.0,4.72608804702759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.480742543935776,252.039993286133,0.357098281383514,-0.516712665557861,0.533599972724915,-0.107477635145187,2.0,8.0,0.0,8.0,0.0948595255613327,9.0,0.0,1.83917653560638,1.57000005245209,0.0,3.0,0.0,3.0,40.46,0.253747582435608,0.0,88.0,0.519257485866547,9.0,-0.395963549613953,0.55810934305191,1.0,3.92000007629395,0.041961282491684,2.0,0.252801090478897,0.0,23.1719303131104,0.0,0.0,79.5120010375977,0.0,251.860996246338,0.0,85.4612503051758,1.20200002193451,0.0,0.0,0.0,6.42537784576416,0.549701929092407,188.121109008789,0.0,13.5120697021484,2.0,97.0651168823242,0.0,-202.196701049805,40.4599990844727,0.0,19.9695358276367,-42.0574645996094,2.12132024765015,21.9695358276367,0.70710676908493,0.0,2.62132024765015,0.0,0.52456659078598,47.9086036682129,0.195151627063751,0.0,0.0,15.7818927764893,0.125,2.0,0.0,81.4804611206055,602.619079589844
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,1.3824,95.7451095581055,0.0,0.0,0.0,58.8698501586914,0.0,0.0,23.4958324432373,4.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0173531658947468,0.0,0.566563844680786,0.0,0.0,-0.0043382914736867,0.0,-0.00867658294737339,0.0,0.0,0.0,0.0043382914736867,0.576107323169708,0.0,0.0,0.0,0.0,0.0,0.0,5.33969188309946e-11,0.0,11.1642713546753,14.0,-71.7892532348633,0.0,0.0,0.0,37.644344329834,0.0,3.0,0.0,0.0,0.333333343267441,18.822172164917,0.0,0.0,1.0,0.0,0.5,0.0,2.0,0.0,0.0,0.0,20.1837997436523,0.0,0.0,3.0,6.05893220040343e-08,0.0,0.0,106.988311767578,14.0937213897705,7.04686069488525,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.94322943687439,0.0,0.0,4.0,0.5,0.0,0.0,0.0,3.0,0.0,42.0889625549316,4.0,51.0885276794434,0.0,0.0,-6.72996425628662,6.08241701126099,0.0,34.9701538085938,0.0,0.0,-3.36498212814331,0.0,0.0,0.0,0.0,3.26778674125671,0.0,4.83736896514893,11.998706817627,1.38389337062836,0.5,0.566946685314178,2.11009073257446,1.0,0.321428567171097,10.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,2.39539232893549e-08,0.0,0.0,1.0,0.0,0.0,285.765869140625,0.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,19.482,0.0,1.0,2.52378535270691,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.625608503818512,3.01999998092651,9.49126821581103e-09,-0.0824122950434685,0.971199989318848,-0.0412061475217342,0.0,3.0,0.0,3.0,0.128251567482948,4.0,0.0,2.52378535270691,1.46000003814697,0.0,2.0,0.0,2.0,0.0,2.11574716080243e-11,2.0,10.0,0.374391496181488,4.0,-0.128214880824089,0.0493191219866276,0.0,3.0,0.0246595609933138,4.0,0.0,0.0,7.88000011444092,0.0,0.0,30.5736083984375,0.0,94.9279975891113,0.0,4.02750492095947,1.98599994182587,0.0,0.0,0.0,2.01375246047974,0.965290248394012,178.777572631836,0.0,0.839999973773956,2.0,19.4255065917969,0.0,-23.5506210327148,0.0,0.0,6.90347480773926,-11.7753105163574,0.0,5.90347480773926,0.0,2.0,0.0,0.0,0.568693161010742,8.71275329589844,0.5,0.0,0.0,2.52378535270691,0.0,0.0,0.0,0.0,120.742179870605
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,3.0,3.946,1424.49877929688,1.0,0.878584921360016,12.0,1982.07556152344,0.144337564706802,2.0,2007.41613769531,31.0,124.0,0.0,0.0,1684.88427734375,0.0,0.0,1.0,0.671149611473083,1.0,0.83555680513382,0.0,0.0,-0.316678464412689,0.0,0.0776693597435951,0.136082768440247,1.62865054607391,0.0,0.0330509319901466,0.560017168521881,0.276854544878006,0.730296730995178,-0.3865966796875,0.0,0.0,0.0,0.920660376548767,0.0,0.0,465.0,-217.842864990234,0.0481125228106976,0.0,12.0,1316.87451171875,0.0817336365580559,12.0,0.0,1.0,0.5,95.0466232299805,0.0,0.0,0.775577962398529,0.0,0.168365985155106,6.48384094238281,0.0,1.50699305534363,1.24337410926819,0.0,39.0512008666992,1.0,1.37565720081329,5.58496236801147,44.9236068725586,1.0,1.51420867443085,229.447723388672,446.485534667969,28.0915412902832,24.0,12.0,0.0,25.0,0.0,0.0,0.0,0.0,5.0,0.727733850479126,0.972590446472168,0.0,0.0134987309575081,20.3136,1.0,0.116858467459679,0.2,1.0,8.13148283418554,0.00449957698583603,5.4997181892395,5.25,302.698669433594,0.0,0.0,-589.025573730469,9.57289028167725,1.0,34.9688529968262,2.0,6.0,-45.3110694885254,151.874984741211,0.0,5.0,1.0,12.2593088150024,0.0,3.6125431060791,11.9974088668823,6.53469562530518,0.33513942360878,4.89344024658203,1.28736889362335,4.52188587188721,3.17750811576843,124.0,18.0685501098633,14.4383792877197,0.0,2.01516962051392,11.0912427902222,2.54306387901306,1.30798602104187,0.0,11.3438882827759,1.46579539775848,0.613401293754578,524.863342285156,7.9840874671936,0.0,0.331163734197617,6.0,0.0,0.0,0.0,1.0,6.15186405181885,76.809,5.14406204223633,38.0,15.7575168609619,0.0,0.0,10.0,3.12564563751221,0.0,2.19868588447571,3.0,0.660950601100922,472.100006103516,0.161387354135513,-1.28615295886993,-0.986199975013733,-0.0989379212260246,0.0,25.0,0.0,25.0,0.416929841041565,3.0,0.0,12.2937927246094,1.89999997615814,0.0,11.0,0.0,0.0,95.18,0.0584267415106297,19.0,1421.0,0.339049398899078,20.3136005401611,-0.35851177573204,0.659761011600494,1.0,8.13148307800293,0.0415101982653141,5.25,0.224422037601471,0.0,38.2685508728027,0.0,0.0,155.276062011719,3.0,354.602990150452,0.0,302.153869628906,-3.09400010108948,0.0,0.0,0.0,19.0106220245361,0.406718194484711,447.290588378906,0.0,15.8114490509033,4.0,40.4512176513672,0.0,-870.388977050781,80.6699981689453,0.0,31.2985782623291,-66.9550857543945,5.11621618270874,51.6930084228516,3.05568814277649,1.0,6.55718564987183,0.0,0.320633500814438,52.8098297119141,0.214147239923477,9.29257202148438,0.0,89.4645614624023,0.288675129413605,4.0,0.0,49.9362373352051,1216.50219726562
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,5.607,1287.06384277344,0.0,0.666666686534882,6.0,1797.39135742188,0.0,0.0,1744.31628417969,12.0,60.0,0.0,0.0,845.620544433594,0.0,0.0,0.0,0.189304560422897,0.0,0.374626159667969,0.0,0.0,-3.46944695195361e-18,0.0,-0.0946522802114487,0.0370370373129845,0.0,0.0,-0.0473261401057243,0.465662807226181,0.222222223877907,0.0,3.46944695195361e-18,0.0,0.0,0.0,6.83276057955595e-09,0.0,0.74952620267868,102.0,-305.780151367188,0.015625,0.0,6.0,278.167297363281,0.106302507221699,5.0,0.0,0.0,0.200000002980232,46.3612174987793,0.0,0.0,1.0,0.0,0.16666667163372,9.1254653930664,0.0,0.0,2.77899146080017,0.0,59.2529983520508,0.0,3.65978360176086,4.58496236801147,8.07947444915771,0.0,4.78164720535278,31.6687927246094,23.8656177520752,3.97760272026062,12.0,6.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.85042005777359,13.0725631713867,0.0,0.0,10.0833333333333,0.25,0.482142865657806,0.0,0.0,3.39506172839506,0.0,9.38847541809082,1.5625,124.558387756348,0.0,0.0,-93.8672637939453,11.3837738037109,0.0,34.9739570617676,0.0,6.0,-15.6445436477661,0.0,0.0,0.0,0.0,9.80336093902588,0.0,7.47172689437866,11.9985628128052,4.90168046951294,0.125003784894943,4.15168046951294,1.38731706142426,0.0,4.0044116973877,60.0,9.46410179138184,0.0,0.0,2.00220584869385,5.46410179138184,2.8424129486084,1.00110292434692,0.0,5.154700756073,0.0,0.45367643237114,369.117736816406,4.97606754302979,0.0,0.120535716414452,0.0,0.0,0.0,0.0,0.0,2.87293410301208,56.502,1.65868926048279,21.0,5.68488311767578,0.0,0.0,6.0,0.829344630241394,0.0,0.222222223877907,0.0,0.914204061031342,12.0600004196167,0.499994963407516,-0.688944637775421,3.61560010910034,-0.11482410877943,0.0,12.0,0.0,12.0,0.167216703295708,0.0,0.0,2.84247040748596,1.46000003814697,0.0,4.0,0.0,0.0,0.0,1.20191745445197e-09,6.0,174.0,0.085795909166336,10.0833330154419,-0.167001381516457,0.0646558403968811,0.0,3.3950617313385,0.0107759730890393,1.5625,0.0,0.0,23.6399993896484,0.0,0.0,11.6895122528076,0.0,284.783992767334,0.0,8.80922222137451,4.27799987792969,0.0,0.0,0.0,1.46820378303528,0.4656662940979,337.448944091797,0.0,2.51999998092651,6.0,58.2765197753906,0.0,-254.301681518555,0.0,0.0,23.7104244232178,-42.3836135864258,3.64273452758789,41.4208488464355,1.15470051765442,6.0,4.97606754302979,0.0,0.455987989902496,90.6973724365234,0.16666667163372,7.01965713500977,0.0,13.7643575668335,0.0,0.0,0.0,69.986946105957,1112.02917480469
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1.0,4.9622,1252.58203125,0.0,0.601579308509827,6.0,1754.67395019531,0.0,0.0,1777.88549804688,16.0,64.0,0.0,0.0,1010.91735839844,1.0,0.0,0.0,0.315867394208908,0.0,0.70567911863327,0.0,0.0,-0.0824853256344795,0.0,-0.122935317456722,0.0370370373129845,0.0,0.0,-0.00238782679662108,0.527637362480164,0.211374327540398,0.0,0.0232048593461514,0.0,0.0,0.0,0.207772135734558,0.0,0.632631838321686,117.0,-180.618698120117,0.015625,0.0,6.0,418.813507080078,0.0949643030762672,6.0,0.0,0.0,0.333333343267441,51.4839744567871,0.0,0.0,0.96638572216034,0.0,0.354042232036591,9.1254653930664,0.0,0.0,2.32791471481323,0.0,61.1803016662598,0.0,3.11297369003296,4.70043992996216,12.1046905517578,0.0,3.9619312286377,124.885704040527,121.52653503418,9.90431880950928,13.0,6.0,0.0,13.0,0.0,0.0,0.0,0.0,1.0,0.759714424610138,7.5531530380249,0.0,0.0,11.0769230769231,0.5,0.379292339086533,0.0769230769230769,1.0,4.02216066481994,0.0,5.12202215194702,1.77514792899408,131.486068725586,0.0,0.0,-127.949371337891,11.2708101272583,0.0,34.9729766845703,0.0,6.0,-17.8954734802246,14.4672632217407,0.0,1.0,0.0,10.0777149200439,0.0,5.45521450042725,11.9985513687134,4.947105884552,0.244350865483284,3.99298191070557,1.22273707389832,0.0,3.61572241783142,64.0,10.1712083816528,0.0,0.0,2.03931617736816,6.00210618972778,2.24550294876099,1.01965808868408,0.0,5.36768674850464,0.0,0.462954044342041,415.9228515625,5.13947534561157,0.0,0.136512726545334,0.0,0.0,0.0,0.0,0.0,3.43868207931519,58.044,1.98532402515411,23.0,7.19719362258911,0.0,0.0,6.0,1.01792728900909,0.0,0.34362655878067,0.0,0.709831357002258,100.059997558594,0.311997026205063,-0.690738379955292,2.74830007553101,-0.096609227359295,0.0,13.0,0.0,13.0,0.172318279743195,2.0,0.0,4.74391841888428,1.57000005245209,0.0,5.0,0.0,0.0,9.23,0.028868492692709,7.0,220.0,0.290168613195419,11.0769233703613,-0.344554662704468,0.282363682985306,0.0,4.02216053009033,0.0230124220252037,1.77514791488647,0.0336143039166927,0.0,26.0223789215088,0.0,0.0,53.7495727539062,0.0,277.340992927551,0.0,52.3038177490234,3.94099998474121,0.0,0.0,1.78549027442932,4.26272106170654,0.379630118608475,305.50439453125,0.0,7.29562091827393,5.0,52.3382377624512,0.0,-297.286956787109,9.22999954223633,0.0,23.4228706359863,-41.5796585083008,3.48826050758362,39.1815567016602,1.09833323955536,5.0,5.19171476364136,0.0,0.315469592809677,79.8965454101562,0.135009005665779,7.23896408081055,0.0,21.515172958374,0.0,1.0,0.0,66.7092361450195,1081.01147460938
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,10.0,-2.8439,820.116760253906,0.0,0.510085582733154,0.0,1026.7890625,0.0,8.0,1072.81555175781,33.0,78.0,0.0,5.0,922.999877929688,1.0,2.0,0.0,0.748675048351288,5.0,0.842244505882263,0.0,0.0,-0.212614670395851,0.0,-0.118912316858768,0.0,3.90926790237427,1.0,-0.0366232059895992,0.536674797534943,0.0,0.0,-0.0994823426008224,0.0,0.0,0.0,1.47960102558136,0.0,0.0504400841891766,251.0,112.649726867676,0.0,0.0,0.0,1428.26452636719,0.0,10.0,0.0,1.0,0.5,101.700988769531,0.0,0.0,0.529437363147736,0.0,0.148254826664925,4.83240985870361,0.0,0.0,0.906187057495117,1.0,57.6123008728027,1.0,0.80254328250885,5.16992521286011,24.5480670928955,1.0,0.765779078006744,325.521209716797,863.552551269531,34.4790000915527,18.0,0.0,1.0,17.0,0.0,0.0,0.0,0.0,8.0,0.508329510688782,3.62902498245239,0.0,0.0,18.0,1.0,0.0916609987616539,0.470588235294118,0.0,8.99173553719008,0.0,5.22699594497681,5.68047337278106,114.608436584473,0.0,0.0,-304.036773681641,9.061354637146,0.0,16.0016536712646,0.0,0.0,-36.1918258666992,253.347473144531,0.0,8.0,5.0,9.48806381225586,0.0,3.26925539970398,11.9962921142578,4.82691526412964,0.224763065576553,3.39213800430298,1.59974360466003,0.200000002980232,2.09698867797852,78.0,14.2925291061401,3.96671056747437,0.0,0.978321194648743,8.38264656066895,2.05187582969666,0.486869305372238,0.0,6.87061214447021,0.0,0.21563608944416,285.045196533203,5.92870044708252,0.0,0.0790456384420395,0.0,0.0,0.0,0.0,5.0,3.18461728096008,58.58,1.81755936145782,26.0,9.62300968170166,0.0,0.0,0.0,1.01757073402405,4.0,0.487589716911316,2.0,0.395383298397064,718.099975585938,0.213225990533829,-1.04888486862183,-1.90499997138977,-0.124856807291508,5.0,17.0,0.0,17.0,0.236468508839607,18.0,0.0,6.09153318405151,1.24000000953674,0.0,9.0,0.0,6.0,163.25,0.153756573796272,6.0,645.0,0.604616701602936,18.0,-0.418066412210464,1.60394561290741,0.0,8.99173545837402,0.0640406161546707,5.68047332763672,0.470562636852264,0.0,32.9958953857422,0.0,0.31622776389122,175.258224487305,0.0,250.101994514465,0.333333343267441,464.930358886719,-3.41100001335144,1.41421353816986,0.0,1.13216090202332,18.5632400512695,0.519884288311005,212.871475219727,0.0,20.2941055297852,0.0,24.5012474060059,0.0,-564.7119140625,163.25,1.0,20.5707473754883,-67.2219924926758,3.51761436462402,27.3418636322021,1.25867366790771,0.0,4.11831283569336,0.0,0.543184518814087,34.495361328125,0.0891048386693001,4.85045528411865,0.0,52.6647148132324,0.0,10.0,4.0,30.858377456665,746.938659667969
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,2.0,3.1682,1072.50122070312,0.0,0.191638320684433,15.0,1547.80065917969,0.0,1.0,1362.1806640625,23.0,78.0,0.0,1.0,921.849243164062,0.0,0.0,0.0,0.132152855396271,0.0,0.828230440616608,0.0,0.0,-0.0544534772634506,0.078567422926426,-0.00991464219987392,0.37359693646431,0.0,0.0,0.00154885556548834,0.57852029800415,0.648104131221771,0.0,-0.0235678181052208,0.0,4.0,0.0,0.00616526231169701,0.0255155190825462,4.00238609313965,166.0,128.616134643555,0.110759600996971,0.0,15.0,376.0126953125,0.144879311323166,7.0,0.0,0.0,0.428571432828903,37.7929992675781,0.0,0.0,0.892525553703308,0.0,0.336024343967438,5.29611921310425,0.0,0.0,0.733114063739777,0.0,63.2957000732422,0.0,1.04772436618805,4.80735492706299,19.5042018890381,0.0,1.22619199752808,269.005798339844,247.07063293457,20.0378437042236,14.0,13.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,0.358413755893707,0.0293094404041767,0.0,0.0,9.2421875,0.75,0.0548540242016315,0.0,0.0,3.53875236294896,0.0,7.55040788650513,1.546875,57.4748954772949,0.0,0.0,-52.7882995605469,9.73057842254639,0.0,15.9949178695679,2.0,1.0,-7.26888084411621,43.9995498657227,0.0,0.0,1.0,7.52705049514771,0.0,5.80692338943481,11.8500003814697,4.51230764389038,0.332852452993393,3.35381817817688,1.28348278999329,7.17539262771606,2.40076661109924,78.0,9.54360580444336,14.3335838317871,0.0,1.74369370937347,6.84333658218384,2.35797309875488,1.21795058250427,0.0,6.28625202178955,0.0,0.632470607757568,365.395935058594,5.43360376358032,0.0,0.369414508342743,7.0,0.0,1.0,0.0,0.0,4.78612565994263,58.1324,4.15251350402832,21.0,10.6080150604248,0.0,0.0,10.0,2.7225456237793,0.0,1.9376163482666,0.0,0.342919439077377,443.019989013672,0.222282215952873,-0.314957231283188,0.171200007200241,-0.0433692075312138,0.0,16.0,0.0,16.0,0.143710494041443,0.0,0.0,8.24387645721436,2.55999994277954,0.0,6.0,0.0,0.0,39.16,0.000581189058721066,14.0,272.0,0.6570805311203,9.2421875,-0.308807671070099,0.60350114107132,0.0,3.53875231742859,0.0489449575543404,1.546875,0.107474446296692,0.0,29.023136138916,0.0,0.0,110.129760742188,0.0,174.13799571991,0.0,101.149604797363,1.21399998664856,0.0,0.0,0.0,8.20340251922607,0.529217481613159,140.389663696289,0.0,11.0948629379272,0.0,15.1344566345215,0.0,-128.94206237793,39.1599998474121,0.0,16.8303699493408,-17.7551574707031,2.1363730430603,24.660737991333,0.894173979759216,0.0,3.67258810997009,0.0,0.175745010375977,22.660737991333,0.135117962956429,5.36710071563721,1.0,30.2320613861084,0.0,1.0,0.0,15.9965543746948,896.334106445312
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.0,3.1256,848.119384765625,0.0,0.0,12.0,1019.50439453125,0.0,2.0,855.850769042969,26.0,66.0,0.0,2.0,586.114501953125,0.0,0.0,0.0,0.0307658463716507,2.0,0.343169569969177,0.0,0.0,2.0498780941125e-05,0.0,-0.0190107207745314,0.20412415266037,0.0,0.0,-0.00110895384568721,0.620722591876984,0.144337564706802,0.0,0.00349704502150416,0.0,0.0,0.0,1.45728206634521,0.0,1.80966019630432,212.0,95.1790618896484,0.0641500279307365,0.0,12.0,426.595855712891,0.0320750139653683,9.0,0.0,0.0,0.444444447755814,32.5648574829102,0.0,0.0,0.93769907951355,0.0,0.226301282644272,0.333333343267441,0.0,0.0,0.27578341960907,0.0,67.1669998168945,0.0,0.304558366537094,4.80735492706299,25.6582012176514,0.0,0.280080646276474,265.052185058594,259.976043701172,18.4333477020264,14.0,12.0,0.0,15.0,0.0,0.0,0.0,0.0,3.0,0.16666667163372,1.15004181861877,0.0,0.0,10.5155555555556,0.800000011920929,0.0,0.2,0.0,5.77777777777778,0.0,3.0726215839386,3.59183673469388,73.8821105957031,0.0,2.0,-72.4671630859375,8.66844177246094,0.0,14.0040864944458,0.0,2.0,-6.14615106582642,27.0962371826172,0.0,3.0,2.0,7.77350282669067,0.0,6.54538106918335,11.8500003814697,4.57136726379395,0.240709409117699,2.98205089569092,1.6448655128479,12.7378730773926,1.89875328540802,66.0,9.63998222351074,7.16293048858643,0.0,1.18730998039246,6.94948959350586,2.00843954086304,0.758903026580811,0.0,5.58542203903198,0.0,0.264043152332306,407.829071044922,4.43265295028687,0.0,0.143186122179031,10.0,0.0,0.0,0.0,0.0,3.42303419113159,60.1294,2.70790815353394,15.0,10.0246257781982,0.0,0.0,12.0,1.28445708751678,0.0,0.870790839195251,0.0,0.390579998493195,547.02001953125,0.200350567698479,-0.38309982419014,1.07239997386932,-0.0324918106198311,0.0,15.0,0.0,15.0,0.098812185227871,2.0,0.0,6.55890464782715,2.55999994277954,0.0,8.0,0.0,0.0,24.06,0.145370215177536,14.0,343.0,0.609420001506805,10.5155553817749,-0.222967281937599,0.597748756408691,0.0,5.77777767181396,0.0423827916383743,3.59183669090271,0.0623008981347084,0.0,31.3215160369873,0.0,0.0,115.277900695801,0.0,172.14599609375,1.0,113.070159912109,2.37599992752075,0.0,0.0,0.0,8.01712989807129,0.535768985748291,169.873107910156,0.0,13.118483543396,0.0,14.7199764251709,0.0,-166.61979675293,24.0599994659424,0.0,15.6923589706421,-14.1315097808838,0.866025388240814,18.9971122741699,0.40824830532074,0.0,1.18728744983673,0.0,0.488373965024948,16.3294811248779,0.15037402510643,1.33742988109589,0.0,54.8798408508301,0.0,2.0,0.0,10.9971113204956,777.114624023438
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,4.0,0.5641,2755.24291992188,0.0,2.50982856750488,0.0,4812.90283203125,0.857122421264648,4.0,4915.38671875,23.0,112.0,0.0,0.0,2932.30615234375,0.0,0.0,2.0,0.657990097999573,2.0,0.737203598022461,0.0,0.0,-0.121664300560951,0.0833333358168602,0.114036560058594,0.588782012462616,1.62865054607391,0.0,-0.171507894992828,0.411145627498627,2.0444324016571,0.0,-0.719654262065887,0.0,0.0,0.0,1.41030502319336,0.0729166641831398,1.15417337417603,188.0,-347.869842529297,0.54183828830719,0.0,0.0,1016.02758789062,1.89923989772797,6.0,0.0,4.0,0.333333343267441,97.7767486572266,0.0,0.0,0.568086683750153,0.0,0.162827834486961,7.18623638153076,0.0,9.59415340423584,8.7282886505127,0.0,71.7750015258789,2.0,14.6585521697998,5.24792766571045,16.5888633728027,0.0,22.8885707855225,75.8083648681641,154.205139160156,14.9930458068848,19.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,2.0,2.56434440612793,5.96531772613525,0.0,0.324377715587616,15.39,0.5,2.61752843856812,0.1,0.0,4.01388888888889,1.0214809179306,5.1333270072937,1.36979785969084,211.621566772461,0.0,0.0,-430.46875,15.1798362731934,0.0,34.9739608764648,0.0,0.0,-41.3493461608887,215.734909057617,4.0,2.0,2.0,13.168984413147,0.0,5.2109375,11.9985370635986,6.99517583847046,0.103398159146309,7.53335857391357,1.33287823200226,0.0,7.72673320770264,112.0,14.9641017913818,0.0,0.0,5.53736019134521,8.45213508605957,2.43247580528259,3.75348925590515,0.0,9.30733489990234,0.0,2.00239324569702,283.751647949219,8.54344654083252,0.0,0.71689248085022,0.0,0.0,0.0,0.0,2.0,7.15808343887329,68.704,5.76642847061157,46.0,7.26694965362549,0.0,0.0,2.0,3.09830212593079,1.0,1.31312894821167,2.0,0.848227441310883,234.100006103516,0.334731340408325,-1.72541677951813,2.4423999786377,-0.165737599134445,0.0,20.0,0.0,20.0,0.267359584569931,3.0,0.0,3.42416882514954,1.35000002384186,0.0,5.0,0.0,0.0,80.26,0.194071114063263,3.0,540.0,0.15177258849144,15.3900003433228,-0.332215249538422,0.308727294206619,3.0,4.01388883590698,0.0300169140100479,1.36979782581329,0.431913316249847,0.0,34.7951736450195,0.0,0.0,37.8652610778809,0.0,384.812990188599,0.0,77.0233917236328,1.2849999666214,0.0,0.0,0.0,7.48882484436035,0.534965038299561,423.678192138672,0.0,8.80882835388184,6.0,68.374397277832,0.0,-861.822448730469,74.5999984741211,0.0,33.0387916564941,-82.7836990356445,9.0721492767334,73.9143829345703,3.01980042457581,6.0,16.669075012207,2.38110160827637,0.386767625808716,145.584228515625,0.13060587644577,29.0289497375488,0.0,35.6025390625,0.291666656732559,2.0,2.0,129.548065185547,2100.45629882812
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,2.0,0.693,129.773406982422,0.0,0.0,0.0,118.43172454834,0.0,2.0,70.2119369506836,12.0,20.0,0.0,0.0,38.9798126220703,1.0,0.0,0.0,0.249892115592957,0.0,0.983563959598541,0.0,0.0,-0.149724051356316,0.0,0.0409824810922146,0.0,0.0,0.0,-0.0115832202136517,0.624037981033325,0.0,0.5,-0.00462126126512885,0.0,0.0,0.0,0.13107393682003,0.0,3.30432319641113,31.0,130.044448852539,0.0,0.0,0.0,195.097671508789,0.0,4.0,0.0,1.0,0.5,30.8702507019043,0.0,0.0,0.784286856651306,0.0,0.456663727760315,0.0,0.0,0.0,0.0481125228106976,0.0,21.1049995422363,3.0,0.0340206921100616,3.58496260643005,4.58508968353271,1.0,0.0,220.423568725586,138.364715576172,12.4138526916504,6.0,0.0,1.0,5.0,0.0,0.0,1.0,0.0,2.0,0.0833333358168602,0.0110880900174379,0.0,0.0,6.0,1.0,0.0,0.4,1.0,3.2,0.0,8.4144058227539,5.33333333333333,28.0900707244873,0.0,0.0,-17.6327533721924,5.5402684211731,0.0,16.0060234069824,0.0,0.0,-5.73629808425903,67.0442123413086,0.0,2.0,0.0,3.60095357894897,0.0,3.58210253715515,11.988787651062,1.55219888687134,0.366881847381592,0.776099443435669,1.20471274852753,0.0,0.249296993017197,20.0,4.99156379699707,0.5,0.0,0.117354027926922,2.77005553245544,0.851444602012634,0.0,0.0,2.18252205848694,0.0,0.0,243.75846862793,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,21.963,0.0,3.0,5.53560066223145,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.29079258441925,91.0199966430664,0.153812497854233,-0.182536885142326,0.10530000180006,-0.0593830123543739,0.0,5.0,0.0,5.0,0.336067348718643,6.0,0.0,4.55308198928833,1.67999994754791,0.0,3.0,0.0,2.0,26.3,0.0236783586442471,5.0,32.0,0.70920741558075,6.0,-0.339034646749496,0.44518506526947,0.0,3.20000004768372,0.0399412661790848,5.33333349227905,0.215713113546371,0.25,12.6447582244873,0.0,1.15470051765442,68.5082321166992,0.0,80.0419979095459,0.0,43.0041236877441,0.694000005722046,0.0,0.0,1.15470051765442,3.85825872421265,0.413991302251816,90.3791122436523,0.0,9.43324184417725,0.0,7.54893827438354,0.0,-56.7329559326172,26.2999992370605,0.0,5.99627590179443,-18.4563980102539,0.288675129413605,6.77074480056763,0.40824830532074,0.0,0.288675129413605,0.0,0.16668339073658,3.33209204673767,0.418607264757156,0.0,0.0,10.6288242340088,0.0,2.0,0.0,2.33209204673767,146.111511230469
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,6.0,2.5572,1568.55883789062,0.0,0.348461717367172,12.0,2181.29443359375,0.102062076330185,6.0,2038.53979492188,33.0,98.0,0.0,2.0,1713.87609863281,2.0,0.0,0.0,0.347420930862427,1.0,0.612441122531891,0.0,0.0,-0.224305689334869,0.0,0.152023047208786,0.151374712586403,0.5,0.0,-0.183246836066246,0.545163571834564,0.309195280075073,0.0,0.144401669502258,0.0,0.0,0.0,1.29232537746429,0.0,0.226426407694817,306.0,134.380294799805,0.0422115363180637,0.0,12.0,798.668090820312,0.0762082859873772,10.0,0.0,0.0,0.5,51.2046813964844,0.412740916013718,0.0,0.751035332679749,0.0,0.196721315383911,2.60639142990112,0.0,0.0,1.23224484920502,0.0,78.3058013916016,0.0,1.48014712333679,5.24792766571045,51.7910003662109,2.0,1.45091581344604,326.933959960938,502.633209228516,21.2641906738281,19.0,12.0,0.0,20.0,1.0,0.0,0.0,0.0,3.0,0.870458662509918,1.02333450317383,0.0,0.0361295826733112,15.39,1.0,0.0830857455730438,0.15,0.0,6.18549346016647,0.0120431939139962,4.16003513336182,4.23140495867769,100.029243469238,0.0,1.0,-153.786468505859,11.4853992462158,0.0,31.9720726013184,0.0,5.0,-15.5537137985229,129.334045410156,0.0,3.0,2.0,11.0421352386475,0.0,5.72628784179688,11.8500003814697,6.40692186355591,0.275954008102417,5.09433889389038,1.3857741355896,3.12415194511414,3.15368890762329,98.0,14.0436058044434,7.8993673324585,0.0,2.12812280654907,8.86501026153564,3.21249914169312,1.27753162384033,0.0,8.93297672271729,0.0,0.815415441989899,390.153564453125,6.21194410324097,2.0,0.335400491952896,5.0,0.0,0.0,0.0,0.0,5.23253726959229,73.2131,3.46826529502869,27.0,15.080020904541,0.0,0.0,9.0,2.79305267333984,0.0,1.05802440643311,2.0,0.370660722255707,814.070007324219,0.213030144572258,-0.569859385490417,-1.01160001754761,-0.0576346553862095,0.0,20.0,0.0,20.0,0.24744288623333,4.0,0.0,10.5751972198486,2.00999999046326,0.0,9.0,0.0,0.0,106.35,0.0856978446245193,17.0,722.0,0.629339277744293,15.3900003433228,-0.302525997161865,0.96755564212799,0.0,6.18549346923828,0.040933009237051,4.23140478134155,0.248964637517929,0.25,39.3591003417969,2.0,1.73987793922424,169.838150024414,0.0,264.224996566772,1.5,261.111724853516,-0.734000027179718,0.0,1.0,2.90183520317078,11.0464839935303,0.480393022298813,192.553665161133,0.0,24.4208984375,0.0,28.1166439056396,0.0,-296.034912109375,106.349998474121,0.0,29.893159866333,-29.9404888153076,3.43296551704407,38.7982025146484,2.26496386528015,0.0,5.32456398010254,0.0,0.360217571258545,37.8885307312012,0.160878926515579,6.08337831497192,1.0,110.774948120117,0.20412415266037,6.0,0.0,34.2134399414062,1372.60510253906
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,3.0,2.0442,1406.08703613281,0.0,0.425380796194077,12.0,2061.103515625,0.0,3.0,2140.14892578125,26.0,94.0,0.0,1.0,1607.01538085938,0.0,0.0,0.0,0.264831691980362,0.0,0.814218044281006,0.0,0.0,-0.0788714662194252,0.0,-0.00414506532251835,0.188411757349968,0.200000002980232,0.0,0.00671388627961278,0.548050999641418,0.421664476394653,0.0,-0.147704586386681,0.0,0.0,0.0,0.149968490004539,0.0,0.862616956233978,224.0,72.2637405395508,0.0674590393900871,0.0,12.0,540.470520019531,0.114565081894398,8.0,0.0,2.0,0.5,51.8126945495605,0.0,0.0,0.788300216197968,0.0,0.246772617101669,10.4148330688477,0.0,0.0,1.05785858631134,0.0,71.2730026245117,0.0,1.49037802219391,5.08746290206909,25.3399143218994,0.0,1.90745329856873,256.638580322266,314.515563964844,20.0989723205566,17.0,12.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.486962258815765,0.0900600105524063,0.0,0.0,12.0554016620499,1.0,0.100592233240604,0.0,0.0,4.59183673469388,0.0,5.16758584976196,1.96,81.311767578125,0.0,0.0,-99.649154663086,10.0913963317871,0.0,15.9959230422974,4.0,5.0,-13.9861764907837,93.362434387207,0.0,0.0,1.0,8.93529891967773,0.0,5.52396297454834,11.8500003814697,5.26230764389038,0.334512710571289,4.00885343551636,1.39589548110962,6.63059282302856,2.94919228553772,94.0,11.9911994934082,17.832727432251,0.0,2.11701822280884,8.18154048919678,2.50855159759521,1.51151514053345,0.0,7.57633304595947,0.0,0.826553225517273,347.650970458984,6.79351997375488,0.0,0.472833603620529,7.0,0.0,0.0,0.0,0.0,5.83452558517456,64.1614,5.05256223678589,31.0,12.0485982894897,0.0,0.0,10.0,3.33814358711243,0.0,2.21820974349976,2.0,0.418070822954178,512.030029296875,0.208202764391899,-0.512353897094727,0.30009999871254,-0.0719110146164894,0.0,19.0,0.0,19.0,0.195505529642105,0.0,0.0,9.3900785446167,2.67000007629395,0.0,7.0,0.0,0.0,60.16,0.0124469650909305,17.0,452.0,0.581929206848145,12.055401802063,-0.302582800388336,0.713165521621704,0.0,4.59183692932129,0.0455745160579681,1.96000003814697,0.211699768900871,0.0,33.3451385498047,0.0,0.0,113.181045532227,0.0,214.158994674683,0.0,138.705581665039,0.298000007867813,0.0,0.0,0.0,8.86391639709473,0.533125162124634,184.37483215332,0.0,11.0948629379272,0.0,18.9089260101318,0.0,-225.954940795898,60.1599998474121,0.0,19.8303699493408,-31.7137222290039,3.28457951545715,29.660737991333,1.21790635585785,0.0,5.63991785049438,0.0,0.314719349145889,33.9891052246094,0.158551320433617,9.08463096618652,1.0,40.9210968017578,0.0,3.0,0.0,29.6532897949219,1161.82775878906
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,2.0,0.5341,328.680236816406,0.0,0.0,0.0,321.072082519531,0.0,2.0,254.176940917969,20.0,28.0,0.0,1.0,179.655151367188,0.0,0.0,0.0,0.0608960129320621,0.0,0.719256699085236,0.0,0.0,-0.0370728150010109,0.0,0.00703534949570894,0.0,0.0,2.0,3.09154274873435e-05,0.455398291349411,0.0,0.0,-0.000503299583215266,0.0,0.0,0.0,0.611565887928009,0.0,3.2428617477417,61.0,157.97233581543,0.0,0.0,0.0,335.625091552734,0.0,6.0,0.0,0.0,0.5,35.7709159851074,0.0,1.0,0.894641995429993,0.0,0.310662299394608,0.0,0.0,0.0,0.149071201682091,0.0,37.9009017944336,2.0,0.148442402482033,4.0,11.4651794433594,2.0,0.0608580633997917,273.690124511719,235.889587402344,18.0935802459717,8.0,0.0,2.0,7.0,0.0,0.0,2.0,0.0,4.0,0.129099443554878,0.732564806938171,0.0,0.0,8.0,1.0,0.0,0.571428571428571,0.0,5.14285714285714,0.0,10.4490261077881,5.0,45.0614204406738,0.0,0.0,-38.8377914428711,7.91100692749023,0.0,14.0040798187256,0.0,0.0,-6.88369464874268,41.0272369384766,0.0,4.0,1.0,5.00769138336182,0.0,5.19157028198242,11.789999961853,2.52364754676819,0.280602812767029,1.53125381469727,1.21284341812134,2.94168281555176,0.727216303348541,28.0,6.40577745437622,0.0,0.0,0.40618097782135,3.80806040763855,1.47815012931824,0.105409257113934,0.0,2.68252205848694,0.0,0.0372678004205227,348.380676269531,1.56294882297516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,36.1544,0.288675129413605,6.0,7.14360523223877,0.0,0.0,2.0,0.144337564706802,0.0,0.0,0.0,0.297163426876068,305.019989013672,0.206919342279434,-0.256120890378952,0.85589998960495,-0.0453954227268696,0.0,7.0,0.0,7.0,0.121632628142834,8.0,0.0,5.05388927459717,1.89999997615814,0.0,5.0,0.0,3.0,29.26,0.0856102555990219,2.0,75.0,0.702836573123932,8.0,-0.29921618103981,0.605764746665955,0.0,5.14285707473755,0.0464643388986588,5.0,0.105357997119427,0.16666667163372,20.7615165710449,0.0,3.18108296394348,106.577095031738,0.0,100.079998016357,0.0,91.8572692871094,-0.155000001192093,0.0,0.0,0.0,7.04578351974487,0.365532219409943,115.717781066895,0.0,13.118483543396,0.0,8.7199764251709,0.0,-99.735496520996,29.2600002288818,1.0,7.69235849380493,-17.6773376464844,0.40824830532074,7.66474103927612,0.288675129413605,0.0,0.55258584022522,0.0,0.391912877559662,6.66474103927612,0.159336507320404,0.288675129413605,1.0,23.1774311065674,0.0,2.0,0.0,5.33237028121948,345.898284912109
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,3.0,2.0479,1344.49487304688,0.0,0.366024911403656,16.0,1904.68029785156,0.0,4.0,1751.86865234375,29.0,92.0,0.0,2.0,1277.12622070312,1.0,0.0,0.0,0.212785378098488,2.0,0.92533951997757,0.0,0.0,-0.186243087053299,0.078567422926426,0.120791390538216,0.438349395990372,0.0,0.0,-0.0433683693408966,0.567598938941956,0.597037613391876,0.0,0.0065618297085166,0.0,0.0,0.0,0.549888730049133,0.0279508493840694,5.16287517547607,260.0,137.135879516602,0.121272623538971,0.0,12.0,666.605590820312,0.122438780963421,9.0,0.0,1.0,0.444444447755814,53.7013778686523,0.70710676908493,0.5,0.838808059692383,0.0,0.214430093765259,4.20685720443726,0.0,0.0,1.01941025257111,0.0,70.9686965942383,2.0,1.24023616313934,5.08746290206909,31.5225467681885,0.0,1.33216655254364,325.558685302734,422.231628417969,27.3990859985352,17.0,12.0,0.0,19.0,2.0,0.0,0.0,0.0,1.0,0.454823195934296,1.22965919971466,0.0,0.0,12.0554016620499,0.800000011920929,0.102437242865562,0.0526315789473684,0.0,4.93827160493827,0.0,7.90067481994629,2.29072315558802,96.8458404541016,0.0,1.0,-125.603698730469,9.97917556762695,0.0,14.0061006546021,2.0,4.0,-13.5188913345337,82.8496856689453,0.0,1.0,2.0,9.4358787536621,0.0,5.66262340545654,11.8500003814697,5.40294170379639,0.350051581859589,3.99037456512451,1.38378036022186,8.56995296478271,2.90826559066772,92.0,11.8280630111694,11.1945810317993,1.0,1.91006326675415,8.25401973724365,2.20231437683105,1.25660073757172,0.0,7.46725940704346,0.0,0.641829133033752,431.1318359375,6.65260791778564,1.0,0.386049062013626,7.0,0.0,0.0,0.0,0.0,5.38661098480225,66.3554,4.36996603012085,26.0,13.7657499313354,0.0,0.0,7.0,2.74220037460327,0.0,2.03851056098938,0.0,0.366594523191452,689.039978027344,0.159985065460205,-0.475452840328217,1.10889995098114,-0.0511736124753952,0.0,19.0,0.0,19.0,0.157773166894913,0.0,0.0,11.0135469436646,2.45000004768372,0.0,8.0,0.0,0.0,57.46,0.0399461500346661,16.0,504.0,0.633405447006226,12.055401802063,-0.278200656175613,0.821491837501526,0.0,4.93827152252197,0.0533075332641602,2.29072308540344,0.16119197010994,0.0,35.2815170288086,0.0,1.2141900062561,167.331146240234,0.0,212.17099571228,0.5,217.019256591797,2.82200002670288,0.81649661064148,0.0,1.67081260681152,14.0826234817505,0.503483295440674,188.422805786133,0.0,17.078483581543,0.0,18.4399528503418,0.0,-244.373962402344,,1.0,20.3294811248779,-26.3022918701172,2.91859745979309,29.2708778381348,1.06423509120941,0.0,4.43170309066772,0.0,0.312698125839233,28.0218410491943,0.146045953035355,6.00079965591431,0.0,58.6260108947754,0.0,2.0,0.0,20.5232849121094,1137.26000976562
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,5.0,1.1273,551.054260253906,1.0,0.16666667163372,5.0,680.2373046875,0.0,4.0,504.855743408203,20.0,64.0,0.0,3.0,423.690490722656,0.0,1.0,0.0,0.42872342467308,3.0,,0.0,0.0,-0.199100345373154,0.117851130664349,-0.135763257741928,0.151374712586403,0.550321221351624,0.0,0.24694661796093,,0.243120849132538,0.793700516223907,-0.077753022313118,0.0,0.0,0.0,,0.0340206921100616,1.08291244506836,194.0,109.871124267578,0.0348563715815544,0.0,5.0,946.002258300781,0.0299908090382814,9.0,0.0,1.0,0.444444447755814,64.2398452758789,0.81649661064148,0.125,0.765653312206268,0.0,0.223942279815674,0.825481832027435,0.0,0.0,0.265279024839401,1.0,23.0333995819092,1.0,0.263820767402649,4.80735492706299,,1.0,0.180461868643761,323.512542724609,569.750244140625,27.4696350097656,14.0,5.0,1.0,14.0,1.0,0.0,0.0,0.0,4.0,0.213915511965752,0.0957283601164818,0.0,0.0,12.0714285714286,0.800000011920929,0.00878410506993532,0.285714285714286,0.0,5.77777777777778,0.0,4.73219537734985,4.38781163434903,114.758331298828,0.0,1.0,-202.105255126953,7.75269746780396,1.0,16.0169982910156,0.0,2.0,-19.7512626647949,125.880256652832,0.0,4.0,3.0,6.79843664169312,0.0,3.3362238407135,11.9989995956421,3.40177464485168,,2.15172076225281,,1.65096366405487,1.15478324890137,64.0,10.5520420074463,4.14186000823975,1.0,0.666757762432098,6.59222412109375,,0.310281664133072,0.0,6.00792503356934,0.0,0.150962010025978,411.273712158203,3.91844439506531,0.0,0.0548231154680252,2.0,0.0,1.0,0.0,1.0,2.79609513282776,48.6152,1.77061343193054,14.0,,0.0,0.0,0.0,1.31662976741791,3.0,0.619699478149414,2.0,0.397728472948074,218.080001831055,,-0.700454711914062,-0.309399992227554,-0.0684537589550018,1.0,14.0,0.0,14.0,0.278227478265762,6.0,0.0,,1.24000000953674,0.0,8.0,0.0,0.0,127.43,,14.0,356.0,0.602271556854248,12.0714282989502,-0.33490201830864,1.06068336963654,0.0,5.77777767181396,0.0511392243206501,4.3878116607666,0.234346702694893,0.0,22.168758392334,0.0,0.0,173.77604675293,0.0,192.089996337891,1.0,306.043579101562,2.30399990081787,0.365148365497589,0.0,0.0,14.7554235458374,,213.641418457031,0.0,10.3912420272827,0.0,18.5378284454346,0.0,-376.252014160156,127.430000305176,0.0,17.1279373168945,-36.7702102661133,1.7140154838562,23.1200561523438,1.11237239837646,0.0,1.81269025802612,0.0,,18.344783782959,0.168795615434647,1.80959224700928,0.0,,0.0,6.0,0.0,15.0448522567749,505.751129150391
+InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,6.0,2.4621,1489.8603515625,0.0,0.361258983612061,11.0,1931.37084960938,0.0,5.0,1899.12512207031,49.0,110.0,0.0,2.0,1682.35339355469,2.0,0.0,4.0,0.378305703401566,1.0,0.781906187534332,0.0,0.0,-0.132344529032707,0.144337564706802,-0.0167241096496582,0.157617628574371,0.25,6.0,-0.104807734489441,0.472336739301682,0.238366767764091,0.40824830532074,0.123658530414104,0.0,0.0,0.0,1.83939814567566,0.0360843911767006,0.773128390312195,494.0,258.886016845703,0.0463488511741161,0.0,6.0,1271.41137695312,0.0610123760998249,13.0,0.0,1.0,0.461538463830948,58.5472221374512,0.0,0.0,0.856572389602661,1.0,0.169479683041573,5.16923522949219,0.0,0.0,1.00370490550995,0.0,85.3385009765625,0.0,1.31477117538452,5.52356195449829,64.1130905151367,4.0,1.40191173553467,429.092926025391,910.318298339844,26.9684219360352,23.0,6.0,0.0,24.0,1.0,0.0,0.0,0.0,9.0,0.479508548974991,8.89113140106201,0.0,0.0,19.3263888888889,0.857142865657806,0.086197778582573,0.375,1.0,10.0957336108221,0.0,3.54754281044006,5.78566732412886,102.004981994629,0.0,4.0,-216.403015136719,10.0594606399536,0.0,16.0061473846436,2.0,4.0,-18.9251708984375,85.9561538696289,0.0,9.0,5.0,13.7384014129639,0.0,4.67104148864746,11.9884653091431,8.12747287750244,0.277913182973862,5.68011045455933,1.32413280010223,8.09552574157715,3.81906700134277,110.0,16.6564903259277,13.511736869812,0.0,2.58819675445557,11.1302289962769,3.11641621589661,1.58435046672821,0.0,9.34544086456299,0.0,0.916159510612488,513.343688964844,7.46732759475708,0.0,0.534826934337616,2.0,0.0,0.0,1.0,1.0,6.07645511627197,84.717,3.96109127998352,31.0,16.7360706329346,0.0,0.0,5.0,2.70529532432556,5.0,1.78929078578949,1.0,0.284009635448456,1994.06994628906,0.186209559440613,-0.602524876594543,-2.9818000793457,-0.052692823112011,0.0,24.0,0.0,24.0,0.244207054376602,5.0,0.0,11.7802562713623,2.45000004768372,0.0,12.0,0.0,4.0,100.99,0.109906211495399,10.0,1397.0,0.715990364551544,19.3263893127441,-0.375920444726944,1.51896965503693,0.0,10.0957336425781,0.0449998788535595,5.78566741943359,0.1434276252985,0.142857149243355,52.3026161193848,0.0,3.04984903335571,257.155334472656,0.0,296.200993537903,4.24264049530029,545.553649902344,3.78900003433228,0.0,0.0,2.96895217895508,16.1621704101562,0.482212513685226,170.206924438477,0.0,29.9773826599121,0.0,26.7633590698242,0.0,-361.093078613281,98.0899963378906,0.0,26.740701675415,-31.578800201416,2.8916974067688,35.0693473815918,1.16873979568481,0.0,4.59914064407349,0.0,0.369583487510681,34.9856605529785,0.102789171040058,5.54271078109741,0.0,148.377487182617,0.0,6.0,1.0,34.8704147338867,1329.02124023438
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,2.0,0.1765,296.414367675781,0.0,0.16666667163372,0.0,360.997680664062,0.0,2.0,152.97575378418,16.0,32.0,0.0,0.0,0.0,1.0,0.0,0.0,0.196090131998062,0.0,0.606454730033875,0.0,0.0,-0.123544447124004,0.117851130664349,0.071790374815464,0.235702261328697,0.0,3.0,-0.0462909899652004,0.579214692115784,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.396962642669678,0.079056940972805,1.75696194171906,36.0,161.039749145508,0.111331805586815,0.0,0.0,159.676727294922,0.0322748608887196,3.0,0.0,1.0,0.333333343267441,22.833215713501,0.0,0.0,0.806356608867645,0.0,0.495842397212982,0.0,0.0,0.0,0.443993330001831,0.0,25.3111991882324,1.0,0.425282508134842,3.80735492706299,5.84045553207397,1.0,0.129099443554878,221.738586425781,125.360488891602,8.92954444885254,7.0,0.0,0.0,7.0,1.0,0.0,0.0,0.0,0.0,0.22266361117363,0.599230825901031,0.0,0.0,5.14285714285714,0.5,0.0456435456871986,0.0,0.0,1.85185185185185,0.0,21.6192951202393,0.96,17.1436214447021,0.0,0.0,-9.69219207763672,7.24850797653198,0.0,16.0059242248535,0.0,0.0,-3.92691707611084,54.6921424865723,0.0,0.0,0.0,4.47678232192993,0.0,4.2309398651123,11.9887399673462,2.5447256565094,0.208589196205139,1.9188472032547,1.56514203548431,2.38110160827637,1.30992031097412,32.0,5.27602100372314,1.88988161087036,0.0,0.783014297485352,3.30453038215637,1.43327689170837,0.22266361117363,0.0,2.88547134399414,0.0,0.0322748608887196,227.745269775391,2.29033637046814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33083724975586,24.6512,0.471404522657394,5.0,4.71046257019043,0.0,0.0,0.0,0.117851130664349,2.0,0.0,1.0,0.214910745620728,214.020004272461,0.304275184869766,-0.121500350534916,-0.774100005626678,-0.0492274425923824,0.0,7.0,0.0,7.0,0.281054526567459,0.0,0.0,2.88022303581238,1.78999996185303,0.0,2.0,0.0,0.0,20.31,0.0842725411057472,3.0,40.0,0.785089254379272,5.14285707473755,-0.358892798423767,0.44385227560997,0.0,1.85185182094574,0.0316160097718239,0.959999978542328,0.193643406033516,0.0,16.7031364440918,0.0,1.14471423625946,62.6272735595703,0.0,90.0609979629517,0.0,35.406494140625,-0.170000001788139,0.0,0.0,0.5,2.52203750610352,0.504119336605072,60.6988334655762,0.0,12.7768630981445,0.0,8.13445663452148,0.0,-34.3162460327148,20.3099994659424,1.0,7.83064794540405,-13.9036722183228,1.13807117938995,10.2179288864136,0.471404522657394,0.0,1.04044008255005,0.0,0.481808006763458,5.99627590179443,0.358125895261765,0.471404522657394,0.0,12.189642906189,0.0,2.0,0.0,0.0,277.166259765625
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,3.0,0.1186,272.270477294922,0.0,0.0,0.0,260.468963623047,0.0,3.0,200.39958190918,20.0,28.0,0.0,1.0,129.017608642578,1.0,0.0,0.0,0.191603481769562,0.0,0.812377035617828,0.0,0.0,-0.126739531755447,0.0,0.0497457943856716,0.0,0.0,3.0,-0.0135311232879758,0.573259711265564,0.0,0.0,-0.00485982652753592,0.0,0.0,0.0,0.728412985801697,0.0,3.24688982963562,63.0,200.946395874023,0.0,0.0,0.0,306.161346435547,0.0,6.0,0.0,0.0,0.5,36.6023979187012,0.0,1.0,0.785141170024872,0.0,0.317749559879303,0.0,0.0,0.0,0.117568746209145,0.0,30.5121002197266,0.0,0.0831336602568626,4.0,9.5819616317749,2.0,0.0742212012410164,272.214294433594,242.637023925781,18.8418064117432,8.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,4.0,0.105409257113934,3.28443121910095,0.0,0.0,8.0,1.0,0.0,0.571428571428571,0.0,5.14285714285714,0.0,13.1484098434448,5.0,24.4792499542236,0.0,0.0,-21.8194732666016,7.1509051322937,0.0,16.0059261322021,0.0,0.0,-6.1004467010498,73.800178527832,0.0,4.0,1.0,5.13148260116577,0.0,3.59969663619995,11.9887399673462,2.77543449401855,0.297946363687515,1.69678902626038,1.51702725887299,3.14734530448914,0.905259847640991,28.0,6.40577745437622,0.0,0.0,0.3933926820755,3.80806040763855,1.07300615310669,0.219841986894608,0.0,2.65564846992493,0.0,0.0372678004205227,269.682006835938,1.74740028381348,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.75670999288559,31.8654,0.492799282073975,6.0,6.68666172027588,0.0,0.0,0.0,0.144337564706802,2.0,0.0,1.0,0.207486420869827,305.029998779297,0.160469636321068,-0.184942126274109,-1.81229996681213,-0.0517074652016163,0.0,7.0,0.0,7.0,0.280906409025192,8.0,0.0,4.8852424621582,1.67999994754791,0.0,5.0,0.0,4.0,46.33,0.108935222029686,4.0,76.0,0.79251354932785,8.0,-0.361411452293396,0.70640355348587,0.0,5.14285707473755,0.0548552647233009,5.0,0.214858815073967,0.0,19.8035163879395,0.0,1.70914804935455,93.5007553100586,0.0,104.067997932434,0.0,83.3414916992188,-0.280000001192093,0.0,0.0,0.0,6.47182464599609,0.420542925596237,71.2678909301758,0.0,14.0764837265015,0.0,9.49444484710693,0.0,-63.5243225097656,46.3300018310547,1.0,8.02445030212402,-17.760591506958,0.492799282073975,8.05202198028564,0.288675129413605,0.0,0.348461717367172,0.0,0.523224651813507,7.21792840957642,0.227410063147545,0.288675129413605,1.0,20.0868873596191,0.0,3.0,0.0,4.66446256637573,286.040374755859
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,2.0,0.5878,257.795196533203,0.0,0.0,0.0,199.315338134766,0.0,2.0,160.443862915039,18.0,34.0,0.288675129413605,0.0,125.976776123047,0.0,0.0,0.0,0.36095342040062,0.0,0.861860692501068,0.20412415266037,0.0,-0.178508445620537,0.0,-0.0636957585811615,0.102062076330185,0.0,3.0,0.0914844796061516,0.575951337814331,0.0721687823534012,0.0,-0.0287741497159004,0.16666667163372,0.0,0.117851130664349,0.544683992862701,0.0,0.282129257917404,77.0,191.478637695312,0.0340206921100616,0.0,0.0,338.095489501953,0.0196418557316065,6.0,0.0,0.0,0.5,38.5423011779785,0.0,0.0,0.870836675167084,0.0,0.410623252391815,0.0,0.0,0.0,0.0481125228106976,0.0,30.919900894165,1.0,0.0340206921100616,4.0,9.64042186737061,3.0,0.0196418557316065,281.389526367188,256.225219726562,17.1391067504883,8.0,0.0,1.0,8.0,1.0,0.0,1.0,0.0,4.0,0.117851130664349,0.147225692868233,0.0,0.0,6.125,1.0,0.0,0.5,2.0,3.11111111111111,0.0,4.46714019775391,1.8,33.383960723877,0.0,0.0,-30.398473739624,6.24827432632446,0.0,15.997784614563,0.0,0.0,-7.94701528549194,47.9584083557129,0.0,4.0,0.0,4.7996244430542,0.0,4.57368421554565,11.9968357086182,2.7347207069397,0.378542065620422,1.78147447109222,1.51330244541168,2.40685200691223,0.775148153305054,34.0,5.81999111175537,2.14913988113403,0.0,0.379045605659485,3.9318516254425,0.7894087433815,0.192044198513031,0.0,2.93915748596191,0.0,0.0929462537169456,323.342041015625,1.62417411804199,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0,0.971687853336334,30.756,0.55258584022522,5.0,8.23799324035645,0.0,0.0,1.0,0.348461717367172,1.0,0.144337564706802,0.0,0.242151364684105,268.019989013672,0.0958253666758537,-0.22049605846405,0.383700013160706,-0.0576438680291176,0.0,8.0,0.0,8.0,0.105026327073574,5.0,0.0,6.90390062332153,1.89999997615814,0.333333343267441,5.0,0.0,3.0,21.76,0.0661185309290886,2.0,78.0,0.757848620414734,6.125,-0.391441583633423,0.690075159072876,0.0,3.11111116409302,0.0461596734821796,2.8125,0.129163339734077,0.0,18.8319301605225,0.0,1.51967132091522,104.48006439209,0.0,104.063997268677,0.0,95.1365356445312,0.272000014781952,0.0,0.0,0.200000002980232,6.3637580871582,0.526275396347046,89.9109115600586,0.0,14.7640695571899,0.0,9.54893779754639,0.0,-81.8702850341797,21.7600002288818,0.0,9.32836818695068,-21.4031944274902,0.144337564706802,6.99627590179443,0.20412415266037,0.0,0.102062076330185,0.0,0.411075681447983,6.43865299224854,0.115014210343361,0.0721687823534012,0.0,20.8469429016113,0.0,2.0,1.0,4.33209180831909,254.081558227539
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,3.0,0.6732,230.853897094727,0.0,0.0,0.0,284.343719482422,0.0,3.0,97.6103134155273,12.0,24.0,0.0,0.0,0.0,2.0,0.0,0.0,0.289228469133377,0.0,0.557398498058319,0.0,0.0,-0.182756021618843,0.0,0.0821986496448517,0.0,0.5,0.0,-0.0440568700432777,0.645713031291962,0.0,1.0,0.0,0.0,0.0,0.0,0.520368218421936,0.0,0.158389642834663,24.0,101.437606811523,0.0,0.0,0.0,213.465316772461,0.0,3.0,0.0,0.0,0.333333343267441,33.8648796081543,0.0,0.0,0.92527049779892,0.0,0.406947672367096,0.0,0.0,0.0,0.348036020994186,0.0,21.3852005004883,0.0,0.0589993596076965,3.58496260643005,4.78621196746826,0.0,0.0,209.657287597656,140.792083740234,10.58371925354,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,0.49255433678627,0.0354192405939102,0.0,0.0589993596076965,6.0,0.5,0.0,0.2,1.0,1.63265306122449,0.0,9.5033140182495,5.33333333333333,34.4005470275879,0.0,0.0,-23.1011486053467,7.58499145507812,0.0,31.9748306274414,0.0,0.0,-7.4005446434021,23.7547931671143,0.0,1.0,0.0,4.0918550491333,0.0,5.28511953353882,11.9989995956421,2.33734679222107,0.302953630685806,1.84953963756561,1.59279179573059,0.0,0.643032848834991,24.0,5.207106590271,0.0,0.0,0.0,2.56066012382507,0.732525527477264,0.0,0.0,2.91421365737915,0.0,0.0,294.122192382812,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.897,0.0,3.0,4.76877784729004,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.340445190668106,91.0400009155273,0.153608649969101,-0.228620633482933,-0.188199996948242,-0.0732395276427269,0.0,5.0,0.0,5.0,0.345498919487,6.0,0.0,3.5158839225769,1.24000000953674,0.0,2.0,0.0,0.0,51.75,0.109119832515717,4.0,28.0,0.659554839134216,6.0,-0.280155211687088,0.442913711071014,0.0,1.63265311717987,0.0332950167357922,5.33333349227905,0.0747295171022415,0.333333343267441,12.8267583847046,2.0,0.0,66.6452255249023,0.0,104.085999488831,0.0,44.7545585632324,-0.869000017642975,0.0,1.0,0.0,3.3643205165863,0.49949249625206,108.219688415527,0.0,14.9512424468994,0.0,14.4511604309082,0.0,-72.6732406616211,51.75,0.0,14.6710758209229,-23.2811603546143,1.06066012382507,11.9894685745239,1.56066012382507,0.0,0.353553384542465,0.0,0.447586208581924,3.66418385505676,0.393882721662521,0.0,0.0,10.8951854705811,0.353553384542465,3.0,0.0,0.0,250.134811401367
+InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,1.0,2.1287,1168.96118164062,0.0,0.191638320684433,15.0,1693.48645019531,0.0,3.0,1480.2890625,27.0,78.0,0.0,3.0,983.823120117188,0.0,0.0,0.0,0.129421651363373,3.0,0.710788547992706,0.0,0.0,-0.0832652896642685,0.078567422926426,0.049969632178545,0.37359693646431,0.0,2.0,-0.0392311438918114,0.502366960048676,0.648104131221771,0.0,0.0127981444820762,0.0,0.0,0.0,0.597836017608643,0.0416666679084301,6.98308849334717,171.0,209.965698242188,0.167853087186813,0.0,6.0,475.290496826172,0.238151401281357,7.0,0.0,1.0,0.428571432828903,41.9227485656738,0.70710676908493,0.0,0.885500133037567,0.0,0.264376759529114,5.14592981338501,0.0,0.0,1.03720450401306,0.0,56.0433006286621,1.0,1.59889698028564,4.80735492706299,18.9856739044189,1.0,1.89863610267639,319.381408691406,354.011108398438,24.6279602050781,14.0,6.0,0.0,16.0,2.0,0.0,0.0,0.0,0.0,0.445074915885925,0.000380250014131889,0.0,0.0,9.2421875,0.75,0.0875397324562073,0.0,0.0,3.53875236294896,0.0,9.2192611694336,1.546875,46.9171447753906,0.0,2.0,-52.0042495727539,10.1208868026733,0.0,14.0085563659668,1.0,2.0,-7.41595458984375,49.0972023010254,1.0,0.0,3.0,7.87831497192383,0.0,5.50819826126099,11.994402885437,5.03851079940796,0.273537427186966,3.97731804847717,1.39159595966339,5.75777912139893,3.10871005058289,78.0,9.54360580444336,11.6125192642212,1.0,2.41802954673767,6.84333658218384,2.16834378242493,1.74041140079498,0.0,6.28625202178955,0.0,0.988661289215088,379.699920654297,5.42673015594482,0.0,0.598066389560699,4.0,0.0,0.0,0.0,0.0,4.83833599090576,56.0101,4.03695344924927,21.0,9.16104984283447,0.0,0.0,5.0,2.77318382263184,2.0,1.97690010070801,0.0,0.255168944597244,659.030029296875,0.236691623926163,-0.28283628821373,-0.0195000004023314,-0.0403332598507404,0.0,16.0,0.0,16.0,0.101742751896381,0.0,0.0,6.39486980438232,2.33999991416931,0.0,6.0,0.0,0.0,55.43,0.0652584582567215,7.0,274.0,0.744831025600433,9.2421875,-0.293202817440033,0.825591146945953,0.0,3.53875231742859,0.0574349947273731,1.546875,0.11449983716011,0.0,31.3283081054688,0.0,0.0,136.949829101562,0.0,174.141996383667,0.5,151.798950195312,0.989000022411346,0.0,0.0,0.0,10.560399055481,0.560146272182465,109.415718078613,0.0,15.5316905975342,0.0,15.079963684082,0.0,-121.27938079834,48.7700004577637,0.0,16.8309268951416,-17.2947864532471,2.13240456581116,24.7170867919922,0.894173979759216,0.0,3.73455214500427,0.0,0.329082727432251,22.4956665039062,0.169619515538216,5.21580028533936,0.0,36.4364814758301,0.0,1.0,2.0,16.1909141540527,973.016479492188
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.0,2.4328,506.601531982422,,0.0833333358168602,10.0,660.2373046875,0.0,0.0,429.914581298828,17.0,46.0,0.0,0.0,172.57861328125,0.0,,0.0,0.145050957798958,0.0,0.669159293174744,0.0,0.0,-0.0684775412082672,0.117851130664349,-0.00928083527833223,0.25,0.0,2.0,0.00477154599502683,0.593668162822723,0.294627815485001,0.0,0.000461352872662246,0.0,0.0,0.0,0.186138361692429,0.0510310381650925,0.986830174922943,70.0,111.582206726074,0.0867033451795578,,6.0,189.319351196289,0.0820131227374077,4.0,0.0,0.0,0.25,23.6561489105225,0.0,0.0,0.930720031261444,0.0,0.604933142662048,1.0,0.0,0.0,0.383061289787292,0.0,39.8465003967285,0.0,0.517322719097137,4.16992521286011,8.37111854553223,1.0,0.391456961631775,221.863128662109,126.460136413574,12.3265027999878,9.0,6.0,0.0,10.0,1.0,,0.0,,0.0,0.160987630486488,0.764050781726837,,0.0,5.76,0.333333343267441,0.0240562614053488,0.0,,2.31952662721893,0.0,13.920069694519,0.996539792387543,36.6291580200195,,0.0,-20.8783130645752,8.19418430328369,0.0,15.9949169158936,1.0,2.0,-3.76307439804077,23.0109233856201,0.0,0.0,0.0,5.13186311721802,,6.25058889389038,11.8500003814697,3.17370295524597,0.255677074193954,2.20618438720703,1.33032584190369,6.86171770095825,1.6015739440918,46.0,6.10444784164429,6.6689920425415,0.0,1.12212014198303,4.46632671356201,1.78467011451721,0.609799146652222,0.0,3.73552012443542,0.0,0.268060028553009,309.133148193359,3.21632647514343,,0.133440062403679,4.0,0.0,,0.0,,2.68676519393921,36.214,1.77903914451599,9.0,6.04980611801147,0.0,,5.0,0.93685632944107,1.0,0.560395419597626,,0.332027405500412,252.009994506836,0.294996231794357,-0.189252853393555,0.874100029468536,-0.0341106355190277,0.0,10.0,0.0,10.0,0.115795120596886,0.0,0.0,4.07899808883667,2.23000001907349,0.0,3.0,,0.0,13.14,0.0307676568627357,7.0,79.0,0.66797262430191,5.76000022888184,-0.34482878446579,0.380738794803619,0.0,2.31952667236328,0.0371119193732738,0.996539771556854,0.0692799463868141,0.0,20.216344833374,0.0,0.0,73.6905212402344,,112.086997032166,0.0,42.0029830932617,1.067999958992,0.0,,0.0,4.09417486190796,0.501390278339386,110.28092956543,0.0,10.6616563796997,0.0,9.77446937561035,,-62.8592109680176,13.1400003433228,,10.6641836166382,-11.3296451568604,0.942809045314789,13.9962759017944,0.333333343267441,,1.5,0.0,0.235267356038094,9.66418361663818,0.138233885169029,1.41421353816986,0.0,15.7759504318237,0.0,0.0,0.0,4.33209180831909,446.05419921875
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.0,2.518,973.666687011719,0.0,0.0833333358168602,12.0,1273.98278808594,0.0,2.0,1134.39038085938,26.0,70.0,0.0,2.0,750.532104492188,0.0,0.0,0.0,0.0307658463716507,0.0,0.760548710823059,0.0,0.0,-0.0100592700764537,0.0,-0.0049479310400784,0.16666667163372,0.0,0.0,-0.000353586976416409,0.532963514328003,0.262891709804535,0.0,0.00011701703624567,0.0,0.0,0.0,0.322547316551208,0.0,3.51963901519775,200.0,149.703201293945,0.0555555559694767,0.0,12.0,445.115966796875,0.0598527938127518,9.0,0.111111111938953,0.0,0.444444447755814,41.4750099182129,0.0,0.0,0.899545192718506,0.0,0.294637829065323,1.89484846591949,0.0,0.0,0.607122421264648,0.0,66.5709991455078,0.0,0.66037505865097,4.80735492706299,21.9975185394287,0.0,0.709639012813568,291.666168212891,299.392395019531,23.7459373474121,14.0,12.0,0.0,15.0,0.0,0.0,0.0,0.0,1.0,0.359116762876511,0.000492840015795082,0.0,0.0,10.5155555555556,0.800000011920929,0.0277777779847383,0.0666666666666667,0.0,4.68,0.0,6.49099445343018,2.75,61.5592842102051,0.0,0.0,-63.1899871826172,9.60494995117188,0.0,14.0040864944458,2.0,4.0,-7.68784236907959,43.5601463317871,0.0,1.0,2.0,7.77350282669067,0.0,5.60770702362061,11.8500003814697,4.47008466720581,0.381881535053253,3.24401688575745,1.60902011394501,9.90748405456543,2.15470051765442,70.0,9.96625518798828,14.0599384307861,0.0,1.35113930702209,6.75402021408081,1.68013167381287,0.940455734729767,0.0,6.03990364074707,0.0,0.453038930892944,390.069000244141,4.7876935005188,0.0,0.220227867364883,8.0,0.0,0.0,0.0,0.0,3.51453518867493,60.7028,3.00613451004028,18.0,12.7161264419556,0.0,0.0,10.0,1.83991479873657,0.0,1.04034233093262,0.0,0.327383369207382,547.02001953125,0.132126063108444,-0.336055725812912,0.0221999995410442,-0.040885329246521,0.0,15.0,0.0,15.0,0.102058783173561,0.0,0.0,10.7134466171265,2.55999994277954,0.0,8.0,0.0,0.0,52.04,0.0253652185201645,14.0,315.0,0.672616600990295,10.5155553817749,-0.303442746400833,0.690434217453003,0.0,4.67999982833862,0.0547609366476536,2.75,0.100454837083817,0.0,31.3215160369873,0.0,0.0,126.474960327148,0.0,172.14599609375,0.0,129.825271606445,0.824000000953674,0.0,0.0,0.0,10.2969312667847,0.533065438270569,141.962982177734,0.0,11.7984838485718,0.0,14.7199764251709,0.0,-145.723571777344,52.0400009155273,0.0,15.3323707580566,-17.7290706634521,1.75930559635162,20.6647415161133,0.910683631896973,0.0,2.1989119052887,0.0,0.54299122095108,18.6647415161133,0.120897382497787,2.88035488128662,2.0,40.5194969177246,0.0,2.0,0.0,12.3323707580566,862.495239257812
\ No newline at end of file
diff --git a/cv/data/csv/MOU_constitutional.csv b/cv/data/csv/MOU_constitutional.csv
index 7003c59..7ad55c5 100644
--- a/cv/data/csv/MOU_constitutional.csv
+++ b/cv/data/csv/MOU_constitutional.csv
@@ -1,402 +1,402 @@
-SMILES,nAtom,nAromBond,LipinskiFailures,nAtomLC,ALogP,nRotB,nAtomLAC,MLogP,nHBDon,XLogP,nAtomP,naAromAtom,ALogp2,AMR,nB
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,10.0,0.0,0.0,5.0,1.78369998931885,1.0,4.0,1.78999996185303,0.0,1.68900001049042,4.0,0.0,3.18158578872681,25.0105991363525,4.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,11.0,0.0,0.0,6.0,2.49469995498657,2.0,3.0,1.46000003814697,0.0,3.0550000667572,0.0,0.0,6.2235279083252,35.636100769043,5.0
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,27.0,11.0,0.0,0.0,-0.32039999961853,0.0,0.0,2.11999988555908,2.0,1.47300004959106,14.0,10.0,0.102656163275242,64.7283020019531,18.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,27.0,6.0,0.0,3.0,1.2393000125885,4.0,3.0,2.45000004768372,0.0,2.54399991035461,8.0,6.0,1.53586447238922,57.9244995117188,13.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,33.0,0.0,0.0,18.0,-1.90499997138977,8.0,6.0,1.24000000953674,0.0,-3.41100001335144,6.0,0.0,3.62902498245239,57.6123008728027,17.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,17.0,6.0,0.0,4.0,-1.15409994125366,1.0,0.0,1.67999994754791,2.0,-0.824999988079071,10.0,6.0,1.331946849823,39.926700592041,10.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,29.0,12.0,0.0,0.0,0.478399991989136,2.0,0.0,2.67000007629395,2.0,0.924000024795532,7.0,12.0,0.228866562247276,71.1719970703125,16.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,11.0,5.0,0.0,2.0,-0.346500009298325,1.0,0.0,1.78999996185303,0.0,1.057000041008,7.0,5.0,0.120062246918678,7.91300010681152,7.0
-InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,33.0,6.0,0.0,5.0,-1.71449995040894,5.0,0.0,2.33999991416931,2.0,0.101999998092651,19.0,6.0,2.93951034545898,77.7994995117188,21.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,37.0,6.0,0.0,7.0,1.22479999065399,8.0,3.0,2.23000001907349,2.0,-0.565999984741211,7.0,6.0,1.50013506412506,81.6709976196289,19.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,66.0,6.0,2.0,11.0,-0.770600020885468,16.0,7.0,3.66000008583069,0.0,7.65399980545044,12.0,6.0,0.59382438659668,106.09700012207,28.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,11.0,0.0,0.0,0.0,-0.483700007200241,0.0,0.0,1.78999996185303,0.0,0.757000029087067,3.0,0.0,0.233965694904327,18.8031997680664,5.0
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,32.0,24.0,1.0,0.0,3.11319994926453,0.0,0.0,3.66000008583069,0.0,5.95599985122681,20.0,20.0,9.69201469421387,93.4252014160156,24.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,11.0,6.0,0.0,0.0,-0.281399995088577,0.0,0.0,1.89999997615814,0.0,-0.0410000011324883,6.0,6.0,0.079185962677002,27.3862991333008,6.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,20.0,6.0,0.0,0.0,1.09949994087219,0.0,0.0,2.23000001907349,1.0,1.10800004005432,7.0,6.0,1.20890021324158,43.0695991516113,9.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,43.0,12.0,0.0,9.0,2.8150999546051,8.0,3.0,3.10999989509583,0.0,3.43700003623962,7.0,12.0,7.92478799819946,98.2973022460938,22.0
-InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,58.0,0.0,0.0,4.0,1.27230000495911,3.0,2.0,3.54999995231628,0.0,3.28200006484985,6.0,0.0,1.61874723434448,111.438301086426,33.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,25.0,0.0,0.0,9.0,0.431699991226196,3.0,3.0,2.00999999046326,1.0,1.07099997997284,0.0,0.0,0.186364889144897,37.693000793457,8.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,7.0,0.0,0.0,4.0,0.350100010633469,1.0,2.0,1.46000003814697,0.0,0.570999979972839,2.0,0.0,0.122570008039474,16.4715003967285,3.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,8.0,0.0,0.0,7.0,2.88779997825623,1.0,2.0,1.12999999523163,0.0,3.22900009155273,0.0,0.0,8.33938884735107,36.3208999633789,6.0
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,47.0,6.0,0.0,8.0,2.01740002632141,6.0,2.0,2.33999991416931,4.0,0.679000020027161,9.0,6.0,4.0699028968811,100.696998596191,25.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,11.0,0.0,0.0,5.0,-0.667200028896332,0.0,2.0,1.35000002384186,2.0,-0.397000014781952,4.0,0.0,0.445155829191208,19.1849002838135,4.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,20.0,6.0,0.0,0.0,1.09949994087219,0.0,0.0,2.23000001907349,1.0,1.10800004005432,7.0,6.0,1.20890021324158,43.0695991516113,9.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,40.0,0.0,0.0,13.0,-2.59859991073608,10.0,6.0,2.67000007629395,0.0,4.80000019073486,0.0,0.0,6.75272178649902,47.8146018981934,12.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,24.0,6.0,0.0,3.0,-0.162799999117851,2.0,3.0,2.33999991416931,0.0,2.64800000190735,8.0,6.0,0.0265038404613733,49.5388984680176,13.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,26.0,12.0,0.0,0.0,1.20550000667572,0.0,0.0,2.45000004768372,1.0,1.80400002002716,17.0,12.0,1.45323026180267,86.3414001464844,21.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,20.0,6.0,0.0,2.0,-1.48860001564026,1.0,0.0,1.89999997615814,2.0,0.0719999969005585,9.0,6.0,2.21592998504639,44.6988983154297,10.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,17.0,6.0,0.0,2.0,0.595399975776672,1.0,0.0,1.89999997615814,0.0,3.00600004196167,9.0,6.0,0.354501157999039,8.38790035247803,10.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,17.0,0.0,0.0,8.0,0.208199992775917,3.0,0.0,1.24000000953674,0.0,-0.689999997615814,5.0,0.0,0.0433472394943237,28.0988006591797,7.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,24.0,0.0,0.0,5.0,-2.54320001602173,2.0,0.0,1.57000005245209,2.0,0.319000005722046,5.0,0.0,6.46786642074585,31.3752994537354,11.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,20.0,0.0,0.0,2.0,1.44280004501343,1.0,2.0,2.33999991416931,0.0,3.60500001907349,2.0,0.0,2.08167195320129,37.0376014709473,8.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,22.0,0.0,1.0,0.0,5.84999990463257,0.0,0.0,1.24000000953674,0.0,6.35799980163574,0.0,0.0,34.2224998474121,92.3588027954102,26.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,36.0,12.0,0.0,2.0,0.166700005531311,3.0,0.0,2.67000007629395,1.0,6.9210000038147,22.0,12.0,0.0277888905256987,33.880500793457,25.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,6.0,0.0,4.0,0.321799993515015,1.0,2.0,2.00999999046326,2.0,0.61599999666214,10.0,6.0,0.103555239737034,45.7897987365723,11.0
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,24.0,5.0,0.0,3.0,-0.1875,2.0,0.0,2.00999999046326,0.0,2.58500003814697,17.0,5.0,0.03515625,7.40290021896362,19.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,18.0,0.0,0.0,2.0,-0.181199997663498,2.0,0.0,1.24000000953674,0.0,-0.512000024318695,3.0,0.0,0.0328334383666515,36.1629981994629,10.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,27.0,0.0,0.0,7.0,2.72370004653931,3.0,2.0,1.67999994754791,0.0,2.76999998092651,5.0,0.0,7.41854190826416,77.7978973388672,19.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,11.0,0.0,0.0,6.0,2.2056999206543,2.0,3.0,1.46000003814697,0.0,2.37899994850159,0.0,0.0,4.8651123046875,29.6690998077393,5.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,8.0,0.0,0.0,0.0,-0.397199988365173,0.0,0.0,1.57000005245209,2.0,-0.386000007390976,0.0,0.0,0.157767847180367,12.7243995666504,3.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,13.0,6.0,0.0,0.0,2.68379998207092,0.0,0.0,1.46000003814697,1.0,3.61999988555908,7.0,6.0,7.20278263092041,56.1422996520996,12.0
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,24.0,0.0,0.0,10.0,-0.0278999991714954,4.0,4.0,1.89999997615814,0.0,1.88100004196167,5.0,0.0,0.000778410001657903,40.8586006164551,9.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,39.0,6.0,0.0,7.0,0.567900002002716,8.0,3.0,1.78999996185303,0.0,4.84499979019165,13.0,6.0,0.322510421276093,42.1492004394531,23.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,5.0,0.0,0.0,3.0,1.6172000169754,0.0,0.0,1.24000000953674,0.0,2.07399988174438,0.0,0.0,2.6153359413147,21.364200592041,3.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,26.0,0.0,0.0,12.0,3.16650009155273,6.0,3.0,1.89999997615814,0.0,2.74499988555908,3.0,0.0,10.0267219543457,62.7835998535156,11.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,8.0,0.0,0.0,4.0,-0.745999991893768,0.0,0.0,1.24000000953674,2.0,-0.633000016212463,4.0,0.0,0.556515991687775,15.1128997802734,3.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,21.0,6.0,0.0,5.0,1.13820004463196,3.0,2.0,2.23000001907349,0.0,1.33299994468689,6.0,6.0,1.29549920558929,46.1640014648438,11.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,29.0,0.0,0.0,7.0,0.0841000005602837,5.0,2.0,1.46000003814697,0.0,0.834999978542328,5.0,0.0,0.0070728100836277,55.7243003845215,14.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,23.0,0.0,0.0,11.0,-0.034000001847744,4.0,4.0,1.57000005245209,2.0,-0.247999995946884,4.0,0.0,0.00115599995478988,39.0854988098145,10.0
-InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,22.0,12.0,1.0,0.0,6.4899001121521,1.0,0.0,1.78999996185303,0.0,8.16300010681152,12.0,12.0,42.1188011169434,127.279197692871,22.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,16.0,0.0,0.0,8.0,0.79339998960495,5.0,2.0,1.46000003814697,3.0,0.643999993801117,0.0,0.0,0.629483580589294,33.3348007202148,7.0
-InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,35.0,6.0,0.0,7.0,-1.2257000207901,7.0,2.0,1.89999997615814,3.0,1.08200001716614,11.0,6.0,1.50234043598175,38.7584991455078,18.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,14.0,6.0,0.0,3.0,0.697700023651123,1.0,0.0,1.67999994754791,0.0,2.77900004386902,9.0,6.0,0.486785292625427,8.50139999389648,10.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,16.0,6.0,0.0,2.0,-0.0593000017106533,1.0,0.0,1.89999997615814,2.0,0.105999998748302,8.0,6.0,0.00351649010553956,38.8675994873047,8.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,29.0,0.0,0.0,11.0,-1.13999998569489,7.0,4.0,2.00999999046326,0.0,2.42499995231628,3.0,0.0,1.29960000514984,41.5252990722656,10.0
-InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,25.0,6.0,0.0,5.0,-0.179800003767014,3.0,2.0,2.00999999046326,3.0,0.805999994277954,10.0,6.0,0.0323280394077301,53.5410003662109,13.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,0.0,0.0,6.0,1.28159999847412,0.0,2.0,1.24000000953674,0.0,1.182000041008,2.0,0.0,1.64249861240387,12.4054002761841,5.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,17.0,6.0,0.0,2.0,0.341699987649918,1.0,0.0,2.00999999046326,1.0,0.975000023841858,8.0,6.0,0.116758890450001,39.2047996520996,9.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,20.0,6.0,0.0,5.0,3.94350004196167,2.0,0.0,1.67999994754791,0.0,2.41400003433228,11.0,6.0,15.5511922836304,69.4048004150391,17.0
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,48.0,0.0,0.0,2.0,0.235100001096725,1.0,2.0,2.67000007629395,2.0,0.137999996542931,5.0,0.0,0.0552720092236996,88.9273986816406,27.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,13.0,0.0,0.0,6.0,0.821900010108948,2.0,2.0,1.46000003814697,2.0,0.920000016689301,4.0,0.0,0.675519585609436,19.8181991577148,5.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,7.0,0.0,0.0,4.0,0.635500013828278,0.0,3.0,1.67999994754791,0.0,0.319999992847443,4.0,0.0,0.403860241174698,16.2707004547119,3.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,8.0,0.0,0.0,6.0,2.39919996261597,1.0,2.0,1.24000000953674,0.0,2.57599997520447,0.0,0.0,5.75616073608398,30.7637996673584,5.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,12.0,0.0,0.0,4.0,-0.63620001077652,1.0,0.0,1.46000003814697,2.0,0.583999991416931,2.0,0.0,0.404750436544418,17.9934005737305,3.0
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,38.0,18.0,0.0,0.0,1.92560005187988,2.0,0.0,3.22000002861023,2.0,1.61300003528595,9.0,18.0,3.70793533325195,99.7927017211914,27.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,18.0,6.0,0.0,4.0,0.530700027942657,1.0,0.0,1.89999997615814,2.0,0.665000021457672,10.0,6.0,0.281642496585846,43.4962005615234,10.0
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,31.0,12.0,0.0,5.0,0.948599994182587,2.0,2.0,2.77999997138977,1.0,1.75199997425079,16.0,12.0,0.899841964244843,76.3904037475586,20.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,14.0,6.0,0.0,0.0,1.3128000497818,0.0,0.0,1.67999994754791,1.0,2.0550000667572,7.0,6.0,1.72344386577606,48.6542015075684,10.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,23.0,6.0,0.0,0.0,1.54589998722076,0.0,0.0,2.33999991416931,0.0,1.5,7.0,6.0,2.38980674743652,47.3516006469727,10.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,14.0,6.0,0.0,3.0,3.67490005493164,1.0,0.0,1.24000000953674,0.0,3.16300010681152,9.0,6.0,13.5048904418945,30.9638004302979,14.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,6.0,0.0,0.0,5.0,1.74279999732971,0.0,2.0,1.35000002384186,1.0,2.64199995994568,2.0,0.0,3.03735184669495,25.2621994018555,4.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,24.0,0.0,0.0,12.0,-0.241999998688698,5.0,6.0,1.46000003814697,4.0,-0.272000014781952,0.0,0.0,0.0585639998316765,50.472599029541,11.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,30.0,12.0,0.0,4.0,1.9621000289917,1.0,2.0,2.89000010490417,1.0,2.59800004959106,15.0,12.0,3.8498363494873,74.8607025146484,19.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,21.0,0.0,0.0,9.0,1.35950005054474,4.0,3.0,1.78999996185303,0.0,2.47000002861023,0.0,0.0,1.84824025630951,40.8679008483887,8.0
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,33.0,0.0,1.0,1.0,-1.73510003089905,2.0,0.0,1.35000002384186,7.0,-1.72200000286102,4.0,0.0,3.01057195663452,51.6804008483887,18.0
-InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,28.0,12.0,0.0,0.0,-1.10399997234344,1.0,0.0,2.33999991416931,4.0,1.09800004959106,16.0,12.0,1.21881604194641,69.7819976806641,17.0
-InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,33.0,6.0,0.0,7.0,-0.351000010967255,6.0,4.0,2.33999991416931,2.0,1.067999958992,10.0,6.0,0.123200997710228,65.0727005004883,16.0
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,29.0,12.0,0.0,0.0,-1.8309999704361,2.0,0.0,2.33999991416931,3.0,0.264999985694885,16.0,12.0,3.35256099700928,72.8355026245117,17.0
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,22.0,12.0,0.0,0.0,2.66899991035461,0.0,0.0,2.11999988555908,0.0,4.15999984741211,14.0,12.0,7.12356090545654,25.7005996704102,20.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,21.0,0.0,0.0,0.0,4.4987998008728,0.0,0.0,1.35000002384186,0.0,3.7260000705719,2.0,0.0,20.239200592041,83.1997985839844,25.0
-InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,66.0,12.0,1.0,10.0,2.13459992408752,13.0,5.0,3.66000008583069,2.0,4.4210000038147,14.0,12.0,4.55651712417603,128.031402587891,33.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,17.0,6.0,0.0,0.0,0.65310001373291,0.0,0.0,2.11999988555908,1.0,0.716000020503998,7.0,6.0,0.426539599895477,38.7876014709473,8.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,17.0,6.0,0.0,2.0,0.508700013160706,1.0,0.0,1.67999994754791,2.0,1.0110000371933,10.0,6.0,0.258775681257248,49.937198638916,12.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,14.0,6.0,0.0,0.0,0.277200013399124,0.0,0.0,1.89999997615814,2.0,1.08299994468689,8.0,6.0,0.076839841902256,34.1668014526367,8.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,18.0,6.0,0.0,2.0,-1.54639995098114,1.0,0.0,1.57000005245209,2.0,1.48099994659424,11.0,6.0,2.391352891922,11.3299999237061,11.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,20.0,6.0,0.0,5.0,0.461699992418289,3.0,0.0,1.78999996185303,4.0,1.60599994659424,11.0,6.0,0.213166892528534,44.5610008239746,11.0
-InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,21.0,6.0,0.0,4.0,-1.55309998989105,2.0,0.0,1.35000002384186,2.0,-1.27699995040894,11.0,6.0,2.4121196269989,45.6244010925293,14.0
-InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,37.0,11.0,0.0,2.0,-0.254099994897842,4.0,2.0,2.23000001907349,1.0,2.17000007629395,20.0,11.0,0.0645668134093285,44.3172988891602,27.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,15.0,0.0,0.0,6.0,-0.125900000333786,1.0,4.0,1.67999994754791,1.0,0.680999994277954,3.0,0.0,0.0158508103340864,24.7532005310059,5.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,23.0,6.0,0.0,3.0,0.878000020980835,3.0,2.0,2.11999988555908,2.0,1.62899994850159,10.0,6.0,0.770883977413177,49.1493988037109,12.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,24.0,0.0,0.0,4.0,0.134100005030632,2.0,0.0,2.00999999046326,0.0,0.172000005841255,5.0,0.0,0.0179828107357025,42.0176010131836,11.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,21.0,6.0,0.0,2.0,0.0834000036120415,2.0,2.0,2.00999999046326,1.0,0.745999991893768,8.0,6.0,0.00695555983111262,50.5564002990723,11.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,25.0,12.0,0.0,2.0,1.02269995212555,3.0,0.0,2.45000004768372,1.0,1.54799997806549,15.0,12.0,1.04591524600983,64.6376037597656,16.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,16.0,6.0,0.0,0.0,-0.621299982070923,0.0,0.0,1.78999996185303,2.0,0.409000009298325,8.0,6.0,0.386013686656952,42.771598815918,9.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,20.0,0.0,0.0,9.0,-0.499000012874603,3.0,6.0,1.78999996185303,0.0,2.0699999332428,5.0,0.0,0.249000996351242,30.1527004241943,8.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,11.0,0.0,0.0,2.0,-0.641600012779236,1.0,0.0,1.57000005245209,1.0,-0.861999988555908,0.0,0.0,0.411650568246841,17.0060005187988,5.0
-InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,65.0,0.0,0.0,7.0,-0.099200002849102,7.0,4.0,3.54999995231628,1.0,4.57399988174438,4.0,0.0,0.00984064023941755,105.645500183105,31.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,16.0,6.0,0.0,0.0,-1.35080003738403,0.0,0.0,1.46000003814697,2.0,0.296000003814697,8.0,6.0,1.82466065883636,38.5666007995605,12.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,19.0,6.0,0.0,2.0,0.548799991607666,2.0,0.0,1.57000005245209,0.0,2.68199992179871,12.0,6.0,0.301181435585022,11.273699760437,13.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,13.0,0.0,0.0,5.0,1.8614000082016,1.0,4.0,2.00999999046326,0.0,2.34800004959106,4.0,0.0,3.46480989456177,24.5764007568359,4.0
-InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,31.0,12.0,0.0,0.0,1.82760000228882,1.0,0.0,2.55999994277954,0.0,1.48300004005432,17.0,12.0,3.34012174606323,84.3552017211914,22.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,16.0,0.0,0.0,0.0,-0.344300001859665,0.0,0.0,1.67999994754791,2.0,-0.174999997019768,0.0,0.0,0.118542492389679,24.4801998138428,6.0
-InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,36.0,6.0,0.0,5.0,-0.24889999628067,4.0,2.0,2.67000007629395,1.0,2.30900001525879,6.0,6.0,0.0619512088596821,65.4906005859375,18.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,18.0,0.0,0.0,11.0,1.03320002555847,4.0,2.0,1.12999999523163,0.0,1.20700001716614,7.0,0.0,1.06750226020813,42.2757987976074,10.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,21.0,0.0,0.0,3.0,0.757499992847443,2.0,2.0,1.67999994754791,1.0,0.722000002861023,0.0,0.0,0.57380622625351,45.0453987121582,10.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,20.0,0.0,0.0,2.0,-1.48800003528595,1.0,0.0,1.67999994754791,2.0,-1.56200003623962,1.0,0.0,2.21414399147034,32.7886009216309,10.0
-InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,30.0,6.0,0.0,2.0,-0.0487999990582466,2.0,2.0,2.33999991416931,0.0,1.86800003051758,6.0,6.0,0.00238144001923501,62.2924003601074,17.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,15.0,6.0,0.0,3.0,2.89599990844727,1.0,0.0,1.89999997615814,0.0,2.74000000953674,6.0,6.0,8.38681602478027,50.6747016906738,10.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,9.0,0.0,0.0,4.0,-0.0716999992728233,0.0,2.0,1.46000003814697,2.0,0.32600000500679,3.0,0.0,0.00514088990166783,13.9007997512817,3.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,13.0,0.0,0.0,5.0,-1.45299994945526,2.0,2.0,1.35000002384186,3.0,-1.49899995326996,2.0,0.0,2.11120891571045,20.5730991363525,4.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,15.0,0.0,0.0,7.0,1.07599997520447,2.0,6.0,2.00999999046326,0.0,1.5110000371933,6.0,0.0,1.15777599811554,32.5885009765625,6.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,27.0,0.0,0.0,0.0,2.33809995651245,0.0,0.0,2.00999999046326,0.0,3.00500011444092,2.0,0.0,5.46671152114868,76.1249008178711,23.0
-InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,26.0,12.0,0.0,4.0,4.40570020675659,2.0,2.0,2.55999994277954,1.0,4.06599998474121,14.0,12.0,19.410192489624,88.3156967163086,19.0
-InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,38.0,6.0,0.0,10.0,-0.865499973297119,7.0,3.0,2.23000001907349,1.0,0.953999996185303,13.0,6.0,0.749090254306793,74.4692993164062,19.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,10.0,0.0,0.0,0.0,-0.141599997878075,0.0,0.0,1.67999994754791,1.0,0.270000010728836,0.0,0.0,0.0200505591928959,15.6279001235962,4.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,23.0,6.0,0.0,3.0,1.73790001869202,3.0,3.0,2.45000004768372,0.0,2.51500010490417,7.0,6.0,3.02029633522034,51.2809982299805,11.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,20.0,0.0,0.0,8.0,0.597400009632111,5.0,3.0,1.89999997615814,2.0,1.81400001049042,2.0,0.0,0.356886774301529,36.3188018798828,7.0
-InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,64.0,12.0,1.0,0.0,-3.09120011329651,0.0,0.0,3.44000005722046,8.0,-2.21799993515015,15.0,12.0,9.55551719665527,146.364196777344,49.0
-InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,35.0,6.0,0.0,11.0,-1.3808000087738,7.0,5.0,1.89999997615814,5.0,-2.07399988174438,13.0,6.0,1.90660858154297,70.2841033935547,20.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,35.0,12.0,0.0,7.0,2.66939997673035,5.0,2.0,2.67000007629395,1.0,1.82099997997284,6.0,12.0,7.12569618225098,90.053596496582,22.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,22.0,12.0,0.0,0.0,4.25909996032715,1.0,0.0,2.23000001907349,0.0,4.27099990844727,12.0,12.0,18.1399326324463,83.0523986816406,18.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,8.0,0.0,0.0,0.0,-0.397199988365173,0.0,0.0,1.57000005245209,1.0,-0.386000007390976,0.0,0.0,0.157767847180367,12.7243995666504,3.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,9.0,0.0,0.0,4.0,1.20179998874664,0.0,3.0,1.67999994754791,0.0,1.86199998855591,2.0,0.0,1.44432318210602,20.6812992095947,3.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,10.0,0.0,0.0,5.0,0.446099996566772,1.0,3.0,1.57000005245209,0.0,0.864000022411346,1.0,0.0,0.199005216360092,21.1310005187988,4.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,18.0,0.0,0.0,2.0,-0.954599976539612,1.0,0.0,1.67999994754791,0.0,0.818000018596649,3.0,0.0,0.911261141300201,26.8162994384766,8.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,23.0,0.0,0.0,1.0,-0.761099994182587,3.0,0.0,1.57000005245209,0.0,0.759999990463257,5.0,0.0,0.579273223876953,50.7221984863281,13.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,38.0,12.0,0.0,8.0,2.80049991607666,5.0,3.0,2.89000010490417,1.0,2.48799991607666,12.0,12.0,7.84280014038086,90.2861022949219,22.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,6.0,0.0,0.0,3.0,1.00199997425079,0.0,2.0,1.57000005245209,0.0,1.54900002479553,2.0,0.0,1.00400400161743,14.7774000167847,2.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,8.0,0.0,0.0,3.0,1.09700000286102,0.0,2.0,1.57000005245209,0.0,1.39800000190735,0.0,0.0,1.20340895652771,15.6061000823975,2.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,8.0,0.0,0.0,3.0,1.24150002002716,0.0,2.0,1.57000005245209,0.0,1.73599994182587,0.0,0.0,1.54132223129272,18.589599609375,2.0
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,32.0,6.0,0.0,4.0,0.232800006866455,4.0,2.0,2.00999999046326,4.0,0.681999981403351,6.0,6.0,0.0541958399116993,64.4306030273438,18.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,17.0,6.0,0.0,0.0,0.65310001373291,0.0,0.0,2.11999988555908,1.0,0.926999986171722,7.0,6.0,0.426539599895477,38.7876014709473,8.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,11.0,0.0,0.0,5.0,1.50109994411469,1.0,3.0,1.57000005245209,0.0,2.03699994087219,0.0,0.0,2.25330114364624,25.2399997711182,4.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,27.0,12.0,0.0,0.0,-0.634299993515015,2.0,0.0,2.45000004768372,2.0,0.757000029087067,15.0,12.0,0.402336478233337,69.2856979370117,16.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,14.0,6.0,0.0,2.0,1.01540005207062,1.0,0.0,2.11999988555908,0.0,1.06299996376038,8.0,6.0,1.03103721141815,36.029598236084,8.0
-InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,26.0,0.0,0.0,1.0,5.04790019989014,2.0,0.0,1.67999994754791,0.0,4.52099990844727,2.0,0.0,25.481294631958,80.5724029541016,19.0
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,53.0,0.0,0.0,4.0,1.32949995994568,2.0,2.0,3.54999995231628,0.0,3.98399996757507,4.0,0.0,1.76757025718689,93.5656967163086,28.0
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,21.0,6.0,0.0,3.0,0.364499986171722,2.0,3.0,1.78999996185303,1.0,0.88400000333786,7.0,6.0,0.132860243320465,45.2159996032715,11.0
-InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,80.0,0.0,2.0,29.0,-2.49959993362427,21.0,7.0,3.54999995231628,0.0,9.37199974060059,5.0,0.0,6.2480001449585,108.505699157715,28.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,24.0,0.0,0.0,10.0,1.23570001125336,5.0,4.0,2.11999988555908,0.0,2.18600010871887,3.0,0.0,1.52695453166962,39.9681015014648,9.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,26.0,0.0,0.0,0.0,5.21360015869141,0.0,0.0,1.78999996185303,0.0,4.35300016403198,2.0,0.0,27.1816253662109,76.4124984741211,18.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,24.0,0.0,0.0,0.0,4.24259996414185,0.0,0.0,1.67999994754791,0.0,4.35500001907349,2.0,0.0,17.9996547698975,78.1775970458984,20.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,23.0,0.0,0.0,0.0,3.03819990158081,0.0,0.0,1.67999994754791,1.0,3.03200006484985,2.0,0.0,9.23065948486328,73.127197265625,21.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,26.0,12.0,0.0,0.0,2.6774001121521,2.0,0.0,2.67000007629395,1.0,3.03699994087219,7.0,12.0,7.16847085952759,70.3940963745117,16.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,21.0,6.0,0.0,2.0,0.154499992728233,1.0,0.0,2.11999988555908,1.0,0.955999970436096,8.0,6.0,0.023870250210166,45.4310989379883,10.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,15.0,0.0,0.0,7.0,-0.625699996948242,2.0,2.0,1.57000005245209,0.0,0.550999999046326,5.0,0.0,0.391500502824783,27.4659996032715,6.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,13.0,0.0,0.0,0.0,-0.706900000572205,0.0,0.0,1.78999996185303,0.0,0.526000022888184,0.0,0.0,0.499707609415054,16.86669921875,5.0
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,43.0,12.0,0.0,4.0,0.229800000786781,5.0,4.0,3.10999989509583,0.0,2.36999988555908,18.0,12.0,0.0528080388903618,95.2453002929688,25.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,45.0,12.0,0.0,3.0,0.563000023365021,4.0,0.0,2.23000001907349,3.0,-0.305999994277954,27.0,12.0,0.316969007253647,113.425003051758,31.0
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,27.0,0.0,0.0,5.0,-1.93599998950958,3.0,0.0,1.35000002384186,3.0,-1.98099994659424,3.0,0.0,3.74809598922729,43.4147987365723,13.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,24.0,6.0,0.0,4.0,0.906000018119812,3.0,3.0,2.33999991416931,1.0,0.680000007152557,7.0,6.0,0.820836007595062,52.488899230957,12.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,35.0,6.0,0.0,6.0,-0.297300010919571,6.0,0.0,2.33999991416931,3.0,1.24899995326996,9.0,6.0,0.0883872881531715,68.1613006591797,16.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,54.0,6.0,1.0,12.0,-1.27579998970032,13.0,4.0,3.0,0.0,3.28099989891052,8.0,6.0,1.62766563892365,93.1712036132812,25.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,68.0,0.0,2.0,26.0,-2.28920006752014,19.0,7.0,3.44000005722046,0.0,7.35599994659424,3.0,0.0,5.24043655395508,92.5029983520508,25.0
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,32.0,12.0,0.0,0.0,0.915000021457672,1.0,0.0,2.77999997138977,0.0,1.18599998950958,14.0,12.0,0.837225019931793,75.1350021362305,17.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,15.0,0.0,0.0,7.0,0.862399995326996,3.0,3.0,1.78999996185303,1.0,0.955999970436096,5.0,0.0,0.743733763694763,26.3542995452881,6.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,12.0,6.0,0.0,0.0,2.14079999923706,0.0,0.0,1.89999997615814,0.0,1.97000002861023,6.0,6.0,4.58302450180054,40.3881988525391,8.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,18.0,0.0,0.0,6.0,-1.52900004386902,3.0,4.0,1.67999994754791,2.0,0.560000002384186,2.0,0.0,2.33784103393555,25.0181999206543,5.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,13.0,5.0,0.0,2.0,-0.602800011634827,1.0,0.0,1.78999996185303,1.0,0.382999986410141,5.0,5.0,0.363367825746536,8.89589977264404,7.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,25.0,0.0,0.0,10.0,-1.29809999465942,6.0,2.0,1.67999994754791,3.0,-2.06399989128113,0.0,0.0,1.68506360054016,38.8650016784668,9.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,15.0,0.0,0.0,7.0,1.38090002536774,4.0,2.0,1.57000005245209,0.0,1.54999995231628,0.0,0.0,1.90688478946686,31.6991004943848,6.0
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,36.0,12.0,0.0,2.0,-1.13530004024506,1.0,0.0,2.77999997138977,5.0,1.65199995040894,18.0,12.0,1.28890609741211,90.2273025512695,28.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,14.0,6.0,0.0,3.0,0.697700023651123,1.0,0.0,1.67999994754791,0.0,2.77900004386902,9.0,6.0,0.486785292625427,8.50139999389648,10.0
-InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,31.0,12.0,0.0,0.0,1.8396999835968,2.0,0.0,2.67000007629395,0.0,1.55400002002716,6.0,12.0,3.38449597358704,78.5282974243164,21.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,22.0,11.0,0.0,0.0,-0.445600003004074,0.0,0.0,2.33999991416931,2.0,0.129999995231628,12.0,10.0,0.198559358716011,56.2523994445801,13.0
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,23.0,10.0,0.0,4.0,-0.180999994277954,4.0,0.0,1.35000002384186,0.0,2.51999998092651,17.0,10.0,0.0327610000967979,25.4272003173828,18.0
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,35.0,0.0,0.0,3.0,-2.74819993972778,4.0,3.0,1.78999996185303,2.0,-1.40199995040894,5.0,0.0,7.55260324478149,62.8157997131348,20.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,28.0,6.0,0.0,4.0,-0.560000002384186,3.0,2.0,2.11999988555908,2.0,0.867999970912933,11.0,6.0,0.31360000371933,58.6713981628418,14.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,17.0,6.0,0.0,0.0,-1.55309998989105,0.0,0.0,1.78999996185303,3.0,0.180000007152557,9.0,6.0,2.4121196269989,39.6609001159668,9.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,16.0,6.0,0.0,0.0,-0.356000006198883,0.0,0.0,1.89999997615814,1.0,1.14199995994568,9.0,6.0,0.126736000180244,38.6888008117676,11.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,22.0,6.0,0.0,3.0,1.04019999504089,2.0,3.0,2.33999991416931,0.0,2.47099995613098,8.0,6.0,1.08201599121094,50.7649993896484,13.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,20.0,6.0,0.0,2.0,-0.848299980163574,2.0,0.0,1.67999994754791,1.0,1.20899999141693,11.0,6.0,0.719612896442413,14.4237003326416,12.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,20.0,11.0,0.0,0.0,0.75110000371933,0.0,0.0,2.45000004768372,0.0,1.67700004577637,11.0,10.0,0.564151227474213,52.7025985717773,12.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,17.0,6.0,0.0,0.0,1.01489996910095,1.0,0.0,2.23000001907349,0.0,1.00499999523163,6.0,6.0,1.03002202510834,39.464900970459,10.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,6.0,0.0,0.0,3.0,0.543099999427795,0.0,2.0,1.57000005245209,0.0,1.08800005912781,2.0,0.0,0.294957607984543,10.1890001296997,2.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,40.0,6.0,0.0,3.0,4.00790023803711,2.0,0.0,3.0,1.0,4.46000003814697,7.0,6.0,16.0632629394531,72.6567001342773,16.0
-InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,40.0,11.0,0.0,0.0,2.29620003700256,0.0,0.0,3.88000011444092,0.0,2.8840000629425,24.0,10.0,5.27253437042236,111.360397338867,31.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,27.0,0.0,0.0,9.0,-1.26059997081757,5.0,7.0,2.23000001907349,1.0,2.85500001907349,0.0,0.0,1.58911240100861,35.0635986328125,8.0
-InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,40.0,6.0,0.0,2.0,0.445600003004074,2.0,2.0,2.55999994277954,1.0,0.644999980926514,8.0,6.0,0.198559358716011,81.4896011352539,22.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,10.0,0.0,0.0,5.0,-0.670000016689301,1.0,0.0,1.12999999523163,4.0,-0.663999974727631,5.0,0.0,0.448900014162064,16.2616004943848,4.0
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,30.0,6.0,0.0,2.0,-0.160999998450279,6.0,0.0,2.33999991416931,0.0,0.569999992847443,8.0,6.0,0.0259210001677275,61.7322006225586,18.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,14.0,0.0,0.0,6.0,-0.94650000333786,2.0,2.0,1.46000003814697,1.0,-1.20700001716614,4.0,0.0,0.895862221717834,24.0685005187988,5.0
-InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,32.0,11.0,0.0,5.0,0.0452000014483929,3.0,2.0,2.00999999046326,1.0,-0.216000005602837,17.0,10.0,0.00204304000362754,77.581901550293,20.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,28.0,12.0,0.0,5.0,4.80690002441406,3.0,2.0,2.45000004768372,0.0,4.05600023269653,6.0,12.0,23.1062870025635,93.4157028198242,20.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,6.0,0.0,0.0,4.0,1.68799996376038,0.0,2.0,1.46000003814697,0.0,1.93299996852875,2.0,0.0,2.84934401512146,20.460599899292,3.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,17.0,6.0,0.0,0.0,1.02180004119873,0.0,0.0,2.00999999046326,1.0,1.08200001716614,7.0,6.0,1.04407525062561,43.5037994384766,9.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,40.0,12.0,0.0,6.0,1.97979998588562,4.0,6.0,3.22000002861023,2.0,4.05200004577637,16.0,12.0,3.9196081161499,91.2618026733398,21.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,22.0,6.0,0.0,4.0,0.459100008010864,3.0,2.0,2.11999988555908,2.0,0.882000029087067,6.0,6.0,0.210772812366486,47.4837989807129,10.0
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,25.0,11.0,0.0,0.0,-0.172900006175041,0.0,0.0,2.23000001907349,2.0,1.74300003051758,14.0,10.0,0.0298944097012281,62.4096984863281,17.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,7.0,0.0,0.0,5.0,-0.657800018787384,0.0,0.0,0.910000026226044,2.0,-1.76400005817413,5.0,0.0,0.432700842618942,13.1971998214722,4.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,24.0,0.0,0.0,10.0,-1.12549996376038,5.0,5.0,1.89999997615814,0.0,1.94200003147125,5.0,0.0,1.26675021648407,38.3126983642578,9.0
-InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,68.0,0.0,2.0,30.0,-0.275499999523163,15.0,5.0,2.55999994277954,6.0,2.73799991607666,4.0,0.0,0.0759002491831779,106.290199279785,29.0
-InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,28.0,12.0,0.0,4.0,4.31829977035522,3.0,2.0,2.55999994277954,0.0,3.40300011634827,6.0,12.0,18.6477146148682,87.8585968017578,19.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,29.0,12.0,1.0,6.0,2.43160009384155,3.0,2.0,2.33999991416931,1.0,6.1100001335144,6.0,12.0,5.91267871856689,37.0377998352051,21.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,15.0,0.0,0.0,10.0,-0.0163000002503395,4.0,0.0,0.800000011920929,2.0,0.47299998998642,9.0,0.0,0.00026569000328891,25.9393005371094,9.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,29.0,0.0,0.0,4.0,0.0841000005602837,5.0,2.0,1.46000003814697,1.0,0.834999978542328,5.0,0.0,0.0070728100836277,55.7243003845215,14.0
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,30.0,15.0,0.0,2.0,0.691200017929077,1.0,2.0,2.77999997138977,1.0,2.05100011825562,14.0,13.0,0.477757453918457,74.5651016235352,18.0
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,27.0,5.0,0.0,7.0,-0.354999989271164,5.0,2.0,1.01999998092651,3.0,-1.21200001239777,8.0,5.0,0.126025006175041,33.9707984924316,16.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,20.0,6.0,0.0,4.0,0.321799993515015,1.0,2.0,2.00999999046326,3.0,0.61599999666214,10.0,6.0,0.103555239737034,45.7897987365723,11.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,44.0,6.0,0.0,11.0,2.4867000579834,9.0,3.0,2.45000004768372,0.0,2.3840000629425,7.0,6.0,6.18367671966553,90.7237014770508,21.0
-InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,32.0,6.0,0.0,2.0,0.659500002861023,3.0,0.0,1.35000002384186,0.0,0.365000009536743,8.0,6.0,0.434940248727798,19.2740001678467,21.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,16.0,6.0,0.0,2.0,1.91530001163483,1.0,2.0,2.33999991416931,0.0,2.93700003623962,8.0,6.0,3.66837406158447,39.8829002380371,8.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,7.0,0.0,0.0,4.0,-0.280600011348724,0.0,0.0,1.24000000953674,0.0,0.34799998998642,2.0,0.0,0.0787363573908806,8.30230045318604,3.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,21.0,10.0,0.0,3.0,0.239399999380112,3.0,0.0,1.46000003814697,1.0,1.51699995994568,16.0,10.0,0.0573123581707478,22.1271991729736,17.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,12.0,0.0,0.0,4.0,-0.6632000207901,1.0,2.0,1.46000003814697,2.0,-0.367000013589859,2.0,0.0,0.439834237098694,18.5746002197266,3.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,16.0,6.0,0.0,0.0,-0.621299982070923,0.0,0.0,1.78999996185303,2.0,0.409000009298325,8.0,6.0,0.386013686656952,42.771598815918,9.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,23.0,0.0,0.0,12.0,1.12810003757477,8.0,3.0,1.46000003814697,0.0,0.898000001907349,0.0,0.0,1.27260959148407,48.6879005432129,11.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,21.0,6.0,0.0,4.0,1.32850003242493,2.0,0.0,2.00999999046326,3.0,1.51600003242493,10.0,6.0,1.76491224765778,45.5429992675781,11.0
-InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,30.0,12.0,0.0,2.0,0.217899993062019,3.0,0.0,2.45000004768372,1.0,2.33699989318848,16.0,12.0,0.0474804118275642,70.7602996826172,18.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,9.0,0.0,0.0,5.0,0.924300014972687,2.0,0.0,1.35000002384186,0.0,0.833999991416931,0.0,0.0,0.854330480098724,22.2912998199463,4.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,17.0,6.0,0.0,4.0,-1.70729994773865,2.0,0.0,1.67999994754791,2.0,-1.71599996089935,10.0,6.0,2.91487336158752,38.8917999267578,10.0
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,57.0,18.0,1.0,6.0,3.6470000743866,8.0,4.0,4.09999990463257,1.0,6.34200000762939,21.0,18.0,13.3006086349487,132.098602294922,30.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,0.0,0.0,8.0,3.37639999389648,1.0,2.0,1.01999998092651,1.0,3.88199996948242,0.0,0.0,11.4000768661499,41.8779983520508,7.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,28.0,6.0,0.0,2.0,-0.47189998626709,3.0,0.0,1.67999994754791,3.0,2.20499992370605,9.0,6.0,0.222689613699913,19.2633991241455,17.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,30.0,12.0,0.0,0.0,-2.37120008468628,1.0,0.0,2.33999991416931,4.0,-0.582000017166138,16.0,12.0,5.62258958816528,73.6706008911133,17.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,5.0,0.0,0.0,3.0,1.82099997997284,0.0,0.0,1.24000000953674,0.0,2.41199994087219,0.0,0.0,3.31604099273682,24.172700881958,3.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,18.0,6.0,0.0,2.0,-0.0983999967575073,2.0,0.0,1.78999996185303,0.0,2.23900008201599,10.0,6.0,0.00968256033957005,10.2016000747681,11.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,18.0,6.0,0.0,2.0,-0.291900008916855,1.0,0.0,2.00999999046326,1.0,0.564000010490417,8.0,6.0,0.0852056071162224,41.1491012573242,9.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,19.0,6.0,0.0,2.0,-0.494700014591217,2.0,0.0,1.78999996185303,3.0,-0.572000026702881,11.0,6.0,0.244728088378906,44.8667984008789,11.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,5.0,0.0,0.0,4.0,3.58459997177124,0.0,0.0,1.12999999523163,0.0,2.86400008201599,0.0,0.0,12.8493576049805,26.8490009307861,4.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,14.0,0.0,0.0,0.0,-0.261799991130829,0.0,0.0,1.67999994754791,0.0,-0.379999995231628,0.0,0.0,0.0685392394661903,22.0869998931885,6.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,26.0,6.0,0.0,4.0,0.636699974536896,3.0,2.0,2.23000001907349,1.0,1.36000001430511,10.0,6.0,0.40538689494133,55.1216011047363,13.0
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,41.0,12.0,0.0,3.0,1.85199999809265,4.0,0.0,3.0,1.0,2.47399997711182,16.0,12.0,3.42990398406982,93.3126983642578,21.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,10.0,0.0,0.0,6.0,-0.300999999046326,1.0,0.0,1.24000000953674,3.0,0.667999982833862,6.0,0.0,0.090600997209549,19.657600402832,5.0
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,26.0,12.0,0.0,0.0,0.370599985122681,0.0,0.0,2.55999994277954,2.0,0.206000000238419,18.0,12.0,0.137344360351562,70.934196472168,20.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,5.0,0.0,0.0,3.0,2.02480006217957,0.0,0.0,1.24000000953674,0.0,2.75,0.0,0.0,4.09981489181519,26.9811992645264,3.0
-InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,36.0,26.0,1.0,0.0,3.58100008964539,0.0,0.0,3.88000011444092,0.0,6.65000009536743,22.0,22.0,12.8235607147217,103.743797302246,26.0
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,35.0,0.0,0.0,0.0,-0.810400009155273,0.0,0.0,2.23000001907349,3.0,1.15900003910065,3.0,0.0,0.656748175621033,52.7211990356445,17.0
-InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,45.0,6.0,0.0,0.0,-0.538999974727631,0.0,0.0,2.89000010490417,2.0,2.46499991416931,13.0,6.0,0.290520995855331,85.2645034790039,24.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,26.0,12.0,0.0,0.0,0.759599983692169,1.0,0.0,2.33999991416931,2.0,1.55599999427795,14.0,12.0,0.576992154121399,76.0034027099609,17.0
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,35.0,6.0,0.0,4.0,0.816900014877319,3.0,2.0,2.55999994277954,2.0,1.78699994087219,18.0,6.0,0.667325615882874,83.5300979614258,21.0
-InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,32.0,11.0,0.0,3.0,-0.994899988174438,5.0,0.0,1.78999996185303,3.0,0.88400000333786,14.0,11.0,0.989826023578644,33.6077995300293,22.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,6.0,0.0,0.0,0.575399994850159,0.0,0.0,1.89999997615814,1.0,0.901000022888184,7.0,6.0,0.33108514547348,39.2218017578125,8.0
-InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,24.0,5.0,0.0,2.0,0.0531000010669231,3.0,2.0,1.46000003814697,3.0,2.11700010299683,10.0,5.0,0.00281961006112397,31.3509006500244,17.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,20.0,0.0,0.0,10.0,0.972699999809265,3.0,0.0,1.46000003814697,1.0,1.63300001621246,6.0,0.0,0.946145296096802,40.3573989868164,9.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,30.0,6.0,0.0,0.0,-0.456800013780594,0.0,0.0,2.45000004768372,3.0,0.953999996185303,7.0,6.0,0.208666235208511,61.1085014343262,17.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,15.0,0.0,0.0,5.0,0.573300004005432,0.0,3.0,1.78999996185303,1.0,0.800999999046326,0.0,0.0,0.328672885894775,22.0650997161865,4.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,0.0,0.0,6.0,2.42880010604858,0.0,2.0,1.24000000953674,0.0,3.02600002288818,2.0,0.0,5.89906930923462,30.9454002380371,5.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,6.0,0.0,0.0,1.94640004634857,0.0,0.0,1.67999994754791,1.0,2.46600008010864,7.0,6.0,3.78847289085388,46.7098999023438,10.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,14.0,6.0,0.0,3.0,-0.0465999990701675,1.0,0.0,1.78999996185303,0.0,2.89400005340576,9.0,6.0,0.00217155995778739,2.88579988479614,9.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,12.0,0.0,0.0,6.0,1.97959995269775,2.0,4.0,1.67999994754791,0.0,1.94000005722046,2.0,0.0,3.91881608963013,30.9741992950439,5.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,21.0,6.0,0.0,5.0,0.46450001001358,2.0,2.0,2.00999999046326,2.0,1.87300002574921,10.0,6.0,0.215760245919228,47.4842987060547,11.0
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,34.0,12.0,0.0,6.0,1.60720002651215,5.0,3.0,2.89000010490417,1.0,3.10800004005432,10.0,12.0,2.58309173583984,84.3436965942383,20.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,16.0,6.0,0.0,0.0,-0.252600014209747,0.0,0.0,1.67999994754791,2.0,0.986000001430511,8.0,6.0,0.0638067573308945,47.4878005981445,10.0
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,23.0,0.0,0.0,6.0,0.59799998998642,4.0,2.0,1.24000000953674,3.0,1.09899997711182,12.0,0.0,0.357603996992111,31.4605007171631,14.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,14.0,6.0,0.0,1.0,0.278899997472763,1.0,0.0,1.89999997615814,0.0,0.377000004053116,6.0,6.0,0.0777852088212967,36.4939994812012,8.0
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,42.0,12.0,0.0,8.0,1.09650003910065,6.0,2.0,3.0,0.0,0.945999979972839,6.0,12.0,1.20231223106384,89.5445022583008,21.0
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,39.0,6.0,0.0,5.0,2.52049994468689,4.0,2.0,2.23000001907349,3.0,1.17999994754791,9.0,6.0,6.3529200553894,87.6377029418945,22.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,32.0,0.0,0.0,15.0,1.72119998931885,6.0,3.0,2.00999999046326,0.0,3.44000005722046,3.0,0.0,2.96252942085266,70.0038986206055,14.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,12.0,0.0,0.0,0.0,-0.884400010108948,0.0,0.0,1.24000000953674,4.0,0.347000002861023,5.0,0.0,0.782163381576538,18.7336006164551,6.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,9.0,0.0,0.0,0.0,-0.0447000004351139,0.0,0.0,1.57000005245209,0.0,-0.138999998569489,3.0,0.0,0.00199808995239437,15.5530996322632,5.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,32.0,6.0,0.0,7.0,1.99810004234314,4.0,3.0,2.33999991416931,1.0,2.25799989700317,7.0,6.0,3.99240350723267,73.4293975830078,19.0
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,21.0,6.0,0.0,5.0,0.202900007367134,2.0,3.0,2.00999999046326,3.0,0.888000011444092,13.0,6.0,0.0411684103310108,50.4095001220703,13.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,19.0,6.0,0.0,0.0,0.767099976539612,0.0,0.0,2.23000001907349,0.0,0.76800000667572,9.0,6.0,0.588442385196686,44.7696990966797,12.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,44.0,0.0,1.0,17.0,-1.63800001144409,12.0,4.0,2.23000001907349,0.0,3.35999989509583,5.0,0.0,2.68304395675659,60.3110008239746,16.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,27.0,12.0,0.0,0.0,0.110399998724461,2.0,0.0,2.45000004768372,2.0,0.731000006198883,7.0,12.0,0.0121881598606706,75.4600982666016,16.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,19.0,6.0,0.0,4.0,0.655900001525879,2.0,0.0,2.00999999046326,1.0,1.22899997234344,10.0,6.0,0.430204808712006,43.3296012878418,11.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,26.0,6.0,0.0,3.0,0.0781999975442886,1.0,0.0,2.45000004768372,1.0,4.86499977111816,9.0,6.0,0.00611524004489183,12.6166000366211,17.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,12.0,6.0,0.0,0.0,-1.00600004196167,0.0,0.0,1.46000003814697,2.0,-0.90200001001358,8.0,6.0,1.01203596591949,26.2705993652344,8.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,12.0,0.0,0.0,0.0,0.351799994707108,0.0,0.0,1.46000003814697,1.0,0.122000001370907,3.0,0.0,0.123763240873814,26.6289005279541,6.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,8.0,0.0,0.0,7.0,1.44840002059937,1.0,2.0,1.12999999523163,1.0,1.02999997138977,3.0,0.0,2.09786248207092,28.1583003997803,6.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,29.0,12.0,0.0,0.0,0.746500015258789,0.0,0.0,2.77999997138977,1.0,0.479000002145767,17.0,12.0,0.557262241840363,75.5550003051758,20.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,36.0,12.0,0.0,2.0,0.689499974250793,4.0,2.0,2.89000010490417,1.0,2.06800007820129,17.0,12.0,0.475410252809525,86.6268005371094,20.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,23.0,6.0,0.0,0.0,1.54589998722076,0.0,0.0,2.33999991416931,1.0,1.28900003433228,7.0,6.0,2.38980674743652,47.3516006469727,10.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,42.0,12.0,0.0,4.0,-1.24890005588531,6.0,0.0,2.33999991416931,3.0,0.386000007390976,28.0,12.0,1.55975115299225,108.446899414062,30.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,15.0,0.0,0.0,5.0,-1.24100005626678,2.0,3.0,1.57000005245209,2.0,-0.00899999961256981,2.0,0.0,1.54008102416992,22.1065998077393,4.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,79.0,30.0,2.0,3.0,-1.88810002803802,9.0,0.0,3.22000002861023,6.0,1.7610000371933,52.0,30.0,3.56492161750793,203.248397827148,57.0
-InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,48.0,0.0,0.0,2.0,1.00919997692108,0.0,2.0,3.44000005722046,2.0,2.48000001907349,2.0,0.0,1.01848459243774,85.42919921875,25.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,39.0,12.0,0.0,0.0,0.715399980545044,2.0,0.0,3.22000002861023,3.0,1.83599996566772,22.0,12.0,0.511797189712524,101.539497375488,24.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,18.0,0.0,0.0,0.0,4.16340017318726,0.0,0.0,1.46000003814697,1.0,3.83400011062622,0.0,0.0,17.3339004516602,54.0810012817383,12.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,12.0,6.0,0.0,0.0,1.40339994430542,0.0,0.0,2.11999988555908,0.0,2.08200001716614,6.0,6.0,1.96953153610229,30.9557991027832,6.0
-InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,36.0,6.0,0.0,3.0,2.70040011405945,4.0,0.0,1.78999996185303,5.0,4.47599983215332,15.0,6.0,7.29216003417969,38.7883987426758,21.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,21.0,0.0,0.0,7.0,-1.81700003147125,4.0,5.0,1.78999996185303,2.0,1.12899994850159,2.0,0.0,3.30148911476135,27.9298000335693,6.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,8.0,0.0,0.0,4.0,1.80079996585846,1.0,2.0,1.46000003814697,0.0,2.41599988937378,0.0,0.0,3.24288058280945,26.6226005554199,3.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,109.0,0.0,3.0,50.0,-4.60459995269775,31.0,20.0,3.44000005722046,0.0,1.73099994659424,3.0,0.0,21.2023410797119,161.808502197266,49.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,26.0,6.0,0.0,4.0,1.80560004711151,6.0,0.0,2.11999988555908,0.0,0.955999970436096,6.0,6.0,3.26019144058228,61.850399017334,14.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,23.0,6.0,0.0,4.0,0.208299994468689,2.0,3.0,2.23000001907349,1.0,0.847000002861023,8.0,6.0,0.0433888882398605,51.972900390625,14.0
-InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,69.0,6.0,2.0,2.0,-0.244200006127357,4.0,2.0,2.55999994277954,6.0,-0.224000006914139,6.0,6.0,0.0596336387097836,138.330795288086,40.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,24.0,12.0,0.0,0.0,1.21889996528625,1.0,0.0,2.67000007629395,1.0,2.16000008583069,13.0,12.0,1.48571717739105,63.0211982727051,14.0
-InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,50.0,6.0,0.0,13.0,-2.11150002479553,10.0,8.0,3.0,0.0,4.09899997711182,8.0,6.0,4.4584321975708,87.2708969116211,23.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,19.0,6.0,0.0,0.0,-0.543600022792816,0.0,0.0,2.00999999046326,2.0,0.0130000002682209,8.0,6.0,0.295500963926315,42.3373985290527,9.0
-InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,54.0,0.0,0.0,1.0,-1.10309994220734,1.0,0.0,3.0,5.0,-1.05200004577637,4.0,0.0,1.21682965755463,94.7273025512695,29.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,18.0,11.0,0.0,0.0,1.94780004024506,0.0,0.0,2.55999994277954,0.0,3.22399997711182,10.0,10.0,3.7939248085022,49.1528015136719,11.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,29.0,12.0,0.0,2.0,0.0678000003099442,1.0,0.0,2.55999994277954,0.0,3.65100002288818,19.0,12.0,0.00459684012457728,19.0799007415771,22.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,10.0,0.0,0.0,4.0,1.41499996185303,1.0,4.0,1.89999997615814,0.0,1.9559999704361,4.0,0.0,2.00222492218018,20.2943992614746,3.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,38.0,12.0,0.0,8.0,2.78870010375977,5.0,3.0,2.89000010490417,0.0,2.96399998664856,13.0,12.0,7.77684783935547,90.8908004760742,22.0
-InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,77.0,0.0,0.0,10.0,-0.759100019931793,5.0,7.0,3.76999998092651,5.0,1.95899999141693,4.0,0.0,0.57623279094696,124.11319732666,36.0
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,21.0,5.0,0.0,2.0,0.392899990081787,2.0,0.0,1.46000003814697,2.0,1.60199999809265,8.0,5.0,0.154370412230492,29.1082000732422,15.0
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,38.0,6.0,0.0,7.0,1.87860000133514,9.0,4.0,2.45000004768372,1.0,3.21099996566772,7.0,6.0,3.52913784980774,81.5868988037109,19.0
-InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,28.0,6.0,0.0,4.0,0.0803000032901764,4.0,2.0,1.89999997615814,3.0,2.49499988555908,13.0,6.0,0.00644809007644653,28.3962001800537,16.0
-InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,27.0,6.0,0.0,8.0,3.22259998321533,2.0,4.0,2.33999991416931,1.0,2.78099989891052,9.0,6.0,10.3851509094238,69.1766967773438,16.0
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,31.0,6.0,0.0,2.0,-0.553399980068207,2.0,0.0,2.11999988555908,3.0,1.38499999046326,8.0,6.0,0.306251555681229,57.1469993591309,17.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,11.0,0.0,0.0,5.0,-1.19690001010895,1.0,0.0,1.35000002384186,1.0,-1.62999999523163,4.0,0.0,1.43256962299347,19.7747001647949,4.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,30.0,0.0,0.0,10.0,-1.6085000038147,6.0,4.0,2.11999988555908,1.0,1.31500005722046,2.0,0.0,2.58727216720581,41.0503005981445,9.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,8.0,0.0,0.0,6.0,0.965200006961823,1.0,2.0,1.24000000953674,0.0,0.570999979972839,3.0,0.0,0.931611061096191,22.619499206543,5.0
-InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,117.0,6.0,2.0,4.0,-1.02199995517731,5.0,0.0,4.42999982833862,6.0,2.26399993896484,26.0,6.0,1.04448401927948,222.723495483398,63.0
-InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,28.0,11.0,0.0,0.0,0.273499995470047,0.0,0.0,2.33999991416931,2.0,1.92400002479553,14.0,10.0,0.0748022496700287,66.6917037963867,18.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,15.0,6.0,0.0,1.0,1.96370005607605,1.0,0.0,2.11999988555908,3.0,1.86699998378754,6.0,6.0,3.85611772537231,40.0634994506836,8.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,17.0,6.0,0.0,0.0,0.65310001373291,0.0,0.0,2.11999988555908,1.0,0.926999986171722,7.0,6.0,0.426539599895477,38.7876014709473,8.0
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,40.0,0.0,0.0,9.0,-0.522899985313416,9.0,5.0,1.57000005245209,5.0,1.34500002861023,7.0,0.0,0.273424416780472,64.0654983520508,21.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,8.0,0.0,0.0,6.0,2.44409990310669,1.0,2.0,1.24000000953674,0.0,2.81100010871887,0.0,0.0,5.97362470626831,31.2667999267578,5.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,9.0,0.0,0.0,5.0,1.51820003986359,1.0,3.0,1.57000005245209,0.0,2.09899997711182,2.0,0.0,2.30493116378784,25.2765998840332,4.0
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,82.0,24.0,2.0,3.0,-4.57040023803711,9.0,0.0,2.11999988555908,10.0,-2.71399998664856,58.0,24.0,20.8885555267334,217.592407226562,63.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,41.0,12.0,0.0,3.0,2.41380000114441,4.0,0.0,3.10999989509583,2.0,2.9760000705719,7.0,12.0,5.82643032073975,91.3106002807617,20.0
-InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,49.0,6.0,0.0,13.0,0.60699999332428,9.0,9.0,3.0,2.0,4.05499982833862,8.0,6.0,0.368449002504349,90.397102355957,22.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,21.0,0.0,0.0,2.0,-1.24259996414185,1.0,0.0,1.78999996185303,0.0,1.17599999904633,3.0,0.0,1.54405474662781,29.7278995513916,9.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,8.0,0.0,0.0,5.0,1.95550000667572,1.0,2.0,1.35000002384186,0.0,2.15799999237061,0.0,0.0,3.8239803314209,25.7096996307373,4.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,24.0,12.0,0.0,0.0,1.21889996528625,1.0,0.0,2.67000007629395,1.0,2.37100005149841,13.0,12.0,1.48571717739105,63.0211982727051,14.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,30.0,0.0,0.0,10.0,-1.86699998378754,7.0,4.0,2.11999988555908,2.0,3.28399991989136,2.0,0.0,3.48568892478943,39.4682006835938,9.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,12.0,0.0,0.0,4.0,-0.377700001001358,0.0,0.0,1.46000003814697,1.0,-1.38499999046326,2.0,0.0,0.142657294869423,19.5755004882812,3.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,29.0,12.0,0.0,0.0,1.21580004692078,2.0,0.0,2.45000004768372,2.0,1.65600001811981,7.0,12.0,1.47816967964172,80.6044006347656,18.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,22.0,0.0,0.0,8.0,-1.10430002212524,5.0,4.0,1.89999997615814,1.0,0.66100001335144,0.0,0.0,1.21947848796844,30.042200088501,7.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,18.0,0.0,0.0,6.0,0.981800019741058,1.0,0.0,1.89999997615814,0.0,1.32000005245209,0.0,0.0,0.963931262493134,26.8162994384766,5.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,5.0,0.0,0.0,2.0,1.07290005683899,0.0,0.0,1.35000002384186,0.0,1.51900005340576,0.0,0.0,1.15111446380615,16.4382991790771,2.0
-InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,36.0,6.0,1.0,0.0,-0.851700007915497,1.0,0.0,2.00999999046326,7.0,-0.119999997317791,6.0,6.0,0.725392878055573,70.2317962646484,21.0
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,25.0,12.0,0.0,3.0,1.2878999710083,3.0,0.0,2.11999988555908,0.0,4.76300001144409,16.0,12.0,1.65868639945984,15.7361001968384,19.0
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,11.0,0.0,0.0,6.0,0.655700027942657,2.0,2.0,1.46000003814697,2.0,0.949999988079071,6.0,0.0,0.429942488670349,19.2166004180908,5.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,24.0,0.0,0.0,5.0,3.23449993133545,2.0,0.0,1.67999994754791,0.0,2.26799988746643,5.0,0.0,10.4619903564453,68.1818008422852,17.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,32.0,0.0,0.0,0.0,-1.77540004253387,0.0,0.0,2.11999988555908,2.0,0.861999988555908,3.0,0.0,3.15204524993896,45.557300567627,16.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,31.0,6.0,0.0,5.0,0.404100000858307,4.0,0.0,2.11999988555908,2.0,1.4099999666214,13.0,6.0,0.163296803832054,66.2997970581055,16.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,27.0,0.0,0.0,11.0,-1.41349995136261,6.0,6.0,2.00999999046326,0.0,2.51099991798401,5.0,0.0,1.99798226356506,41.2243003845215,10.0
-InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,32.0,12.0,0.0,0.0,0.777999997138977,0.0,0.0,2.77999997138977,0.0,0.363999992609024,18.0,12.0,0.605283975601196,81.3386001586914,23.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,14.0,6.0,0.0,0.0,0.277200013399124,0.0,0.0,1.89999997615814,2.0,0.653999984264374,8.0,6.0,0.076839841902256,34.1668014526367,8.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,20.0,11.0,0.0,0.0,0.75110000371933,0.0,0.0,2.45000004768372,1.0,1.46599996089935,11.0,10.0,0.564151227474213,52.7025985717773,12.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,26.0,0.0,0.0,0.0,3.06080007553101,0.0,0.0,2.11999988555908,0.0,4.1560001373291,2.0,0.0,9.36849689483643,78.0286026000977,21.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,9.0,0.0,0.0,5.0,-0.468600004911423,1.0,3.0,1.57000005245209,1.0,-0.0439999997615814,5.0,0.0,0.219585955142975,18.0569000244141,4.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,24.0,10.0,0.0,7.0,1.40639996528625,4.0,2.0,1.24000000953674,1.0,2.45199990272522,16.0,10.0,1.97796094417572,27.209400177002,21.0
-InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,22.0,6.0,0.0,7.0,-1.18350005149841,3.0,2.0,1.78999996185303,2.0,0.0509999990463257,12.0,6.0,1.40067219734192,47.5084991455078,13.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,109.0,0.0,3.0,50.0,-4.60459995269775,31.0,20.0,3.44000005722046,0.0,1.73099994659424,3.0,0.0,21.2023410797119,161.808502197266,49.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,30.0,6.0,0.0,0.0,0.0472999997437,0.0,0.0,2.45000004768372,3.0,1.28199994564056,7.0,6.0,0.00223728991113603,61.2617988586426,17.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,18.0,6.0,0.0,2.0,1.51470005512238,1.0,2.0,2.33999991416931,0.0,2.93799996376038,6.0,6.0,2.2943160533905,40.0862007141113,8.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,26.0,0.0,0.0,14.0,2.20379996299744,9.0,2.0,1.24000000953674,0.0,1.60500001907349,5.0,0.0,4.85673427581787,56.1287002563477,13.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,9.0,0.0,0.0,4.0,0.555599987506866,0.0,2.0,1.46000003814697,1.0,0.742999970912933,2.0,0.0,0.30869135260582,20.3145999908447,3.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,12.0,6.0,0.0,0.0,0.0270000007003546,0.0,0.0,1.35000002384186,2.0,-0.628000020980835,8.0,6.0,0.00072900002123788,26.5935001373291,9.0
-InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,67.0,0.0,0.0,7.0,-0.0489999987185001,9.0,4.0,3.10999989509583,1.0,1.69200003147125,3.0,0.0,0.00240099988877773,113.26969909668,36.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,55.0,12.0,0.0,10.0,3.57340002059937,6.0,0.0,3.32999992370605,0.0,4.36899995803833,19.0,12.0,12.7691879272461,114.379302978516,28.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,23.0,0.0,0.0,10.0,-0.479900002479553,5.0,4.0,1.67999994754791,2.0,-1.49500000476837,3.0,0.0,0.230304002761841,40.1720008850098,9.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,11.0,0.0,0.0,5.0,0.0908000022172928,1.0,0.0,1.35000002384186,0.0,-0.275000005960464,3.0,0.0,0.0082446401938796,20.050500869751,4.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,12.0,6.0,0.0,0.0,-0.378699988126755,0.0,0.0,1.46000003814697,1.0,-0.27700001001358,7.0,6.0,0.143413692712784,32.684398651123,8.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,29.0,6.0,0.0,2.0,0.0842000022530556,2.0,2.0,2.23000001907349,2.0,2.11100006103516,8.0,6.0,0.00708964001387358,64.2021026611328,18.0
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,21.0,10.0,0.0,2.0,-0.625999987125397,3.0,0.0,1.35000002384186,2.0,0.989000022411346,15.0,10.0,0.391876012086868,20.8824996948242,16.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,14.0,0.0,0.0,7.0,-1.04579997062683,2.0,3.0,1.57000005245209,2.0,-0.151999995112419,5.0,0.0,1.09369766712189,25.4099998474121,6.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,28.0,6.0,0.0,10.0,2.73530006408691,5.0,2.0,1.57000005245209,0.0,3.21900010108948,13.0,6.0,7.48186588287354,80.5628967285156,19.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,10.0,0.0,0.0,7.0,0.899800002574921,1.0,2.0,1.12999999523163,2.0,0.801999986171722,0.0,0.0,0.809640049934387,29.2457008361816,6.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,17.0,6.0,0.0,0.0,1.02180004119873,0.0,0.0,2.00999999046326,1.0,1.08200001716614,7.0,6.0,1.04407525062561,43.5037994384766,9.0
-InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,98.0,23.0,2.0,7.0,5.79890012741089,18.0,2.0,4.98000001907349,0.0,8.41499996185303,13.0,22.0,33.6272430419922,224.199295043945,57.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,16.0,0.0,0.0,9.0,-0.114100001752377,4.0,2.0,1.12999999523163,3.0,-0.857999980449677,6.0,0.0,0.0130188101902604,29.1236000061035,8.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,24.0,12.0,0.0,0.0,1.12870001792908,1.0,0.0,2.55999994277954,1.0,1.432000041008,13.0,12.0,1.27396368980408,63.148998260498,15.0
-InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,63.0,0.0,1.0,7.0,1.89079999923706,2.0,3.0,3.54999995231628,2.0,5.31099987030029,5.0,0.0,3.57512474060059,105.400901794434,30.0
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,24.0,5.0,0.0,4.0,0.318199992179871,3.0,2.0,1.35000002384186,2.0,1.28699994087219,16.0,5.0,0.101251237094402,26.1991996765137,18.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,21.0,0.0,0.0,8.0,-0.859499990940094,4.0,6.0,1.89999997615814,2.0,2.28600001335144,3.0,0.0,0.738740265369415,27.6590995788574,7.0
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,86.0,12.0,0.0,4.0,-1.58270001411438,10.0,0.0,3.88000011444092,1.0,2.32800006866455,12.0,12.0,2.50493931770325,164.028198242188,49.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,28.0,6.0,0.0,2.0,-0.155000001192093,2.0,0.0,1.89999997615814,4.0,-0.528999984264374,7.0,6.0,0.0240250006318092,64.4610977172852,15.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,7.0,0.0,0.0,0.0,-0.130899995565414,0.0,0.0,1.57000005245209,0.0,-0.189999997615814,0.0,0.0,0.0171348098665476,11.0434999465942,3.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,19.0,6.0,0.0,0.0,0.767099976539612,0.0,0.0,2.23000001907349,0.0,0.76800000667572,9.0,6.0,0.588442385196686,44.7696990966797,12.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,19.0,6.0,0.0,3.0,0.203500002622604,2.0,0.0,2.00999999046326,2.0,0.301999986171722,6.0,6.0,0.0414122492074966,43.0320014953613,9.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,12.0,0.0,0.0,7.0,0.425300002098083,2.0,0.0,1.12999999523163,2.0,-0.149000003933907,6.0,0.0,0.180880084633827,22.8313007354736,6.0
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,22.0,0.0,0.0,0.0,4.0327000617981,0.0,0.0,1.78999996185303,0.0,3.54999995231628,2.0,0.0,16.2626686096191,75.8010025024414,19.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,16.0,6.0,0.0,0.0,-0.990000009536743,0.0,0.0,1.89999997615814,2.0,-0.167999997735023,8.0,6.0,0.980099976062775,38.0554008483887,8.0
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,23.0,5.0,0.0,2.0,-1.28090000152588,3.0,0.0,1.35000002384186,1.0,0.880999982357025,16.0,5.0,1.64070475101471,32.3368988037109,18.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,19.0,6.0,0.0,3.0,-0.0465999990701675,1.0,0.0,1.67999994754791,2.0,1.69200003147125,11.0,6.0,0.00217155995778739,2.88579988479614,13.0
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,40.0,11.0,0.0,3.0,0.0623000003397465,3.0,3.0,2.67000007629395,3.0,1.49199998378754,18.0,10.0,0.00388129008933902,87.6526031494141,25.0
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,22.0,0.0,0.0,13.0,-1.31159996986389,6.0,2.0,1.35000002384186,3.0,-1.79100000858307,3.0,0.0,1.72029459476471,38.2419013977051,12.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,8.0,0.0,0.0,4.0,1.51180005073547,1.0,2.0,1.46000003814697,0.0,1.74000000953674,0.0,0.0,2.28553915023804,20.6555995941162,3.0
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,40.0,12.0,0.0,3.0,1.69379997253418,4.0,0.0,3.0,0.0,2.06800007820129,16.0,12.0,2.86895847320557,92.0556030273438,21.0
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,26.0,10.0,0.0,5.0,-0.164199993014336,4.0,3.0,1.89999997615814,2.0,2.62199997901917,18.0,10.0,0.0269616395235062,23.6989002227783,19.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,12.0,0.0,0.0,0.0,-0.0187999997287989,0.0,0.0,1.89999997615814,0.0,-0.228000000119209,8.0,0.0,0.000353440002072603,31.0287990570068,8.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,31.0,6.0,0.0,11.0,1.86329996585846,7.0,3.0,2.00999999046326,4.0,2.32599997520447,6.0,6.0,3.47188687324524,61.6183013916016,17.0
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,35.0,0.0,2.0,20.0,5.15250015258789,12.0,3.0,1.24000000953674,0.0,5.55000019073486,5.0,0.0,26.5482559204102,101.070198059082,19.0
-InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,40.0,6.0,0.0,7.0,-0.139400005340576,4.0,0.0,2.00999999046326,1.0,-1.31099998950958,10.0,6.0,0.0194323603063822,82.6871032714844,22.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,19.0,6.0,0.0,2.0,-0.154499992728233,1.0,0.0,1.78999996185303,1.0,1.76499998569489,10.0,6.0,0.023870250210166,12.6099996566772,11.0
-InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,24.0,6.0,0.0,2.0,0.546999990940094,2.0,0.0,1.78999996185303,2.0,2.81800007820129,9.0,6.0,0.299208998680115,27.4890995025635,16.0
-InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,36.0,21.0,1.0,0.0,3.9293999671936,0.0,0.0,3.66000008583069,0.0,6.29199981689453,18.0,18.0,15.4401845932007,94.1108016967773,23.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,18.0,0.0,0.0,11.0,0.234099999070168,5.0,2.0,0.910000026226044,2.0,0.737999975681305,9.0,0.0,0.0548028089106083,30.2331008911133,10.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,25.0,12.0,0.0,0.0,0.931100010871887,2.0,0.0,2.45000004768372,1.0,1.82599997520447,14.0,12.0,0.86694723367691,70.4521026611328,16.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,13.0,0.0,0.0,5.0,-0.29679998755455,2.0,3.0,1.57000005245209,2.0,-0.174999997019768,2.0,0.0,0.0880902409553528,23.4435005187988,4.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,9.0,0.0,0.0,4.0,0.451700001955032,1.0,2.0,1.46000003814697,1.0,0.603999972343445,0.0,0.0,0.204032883048058,20.5881004333496,3.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,12.0,0.0,0.0,5.0,1.90980005264282,1.0,3.0,1.78999996185303,0.0,1.24100005626678,2.0,0.0,3.64733600616455,24.7569999694824,4.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,16.0,0.0,0.0,7.0,-1.46490001678467,3.0,3.0,1.57000005245209,0.0,1.92999994754791,3.0,0.0,2.14593195915222,25.7915000915527,6.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,19.0,0.0,0.0,9.0,0.533599972724915,4.0,3.0,1.57000005245209,0.0,1.20200002193451,0.0,0.0,0.284728974103928,43.7966995239258,8.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,0.0,0.0,4.0,0.971199989318848,0.0,2.0,1.46000003814697,0.0,1.98599994182587,2.0,0.0,0.94322943687439,20.1837997436523,3.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,31.0,12.0,0.0,3.0,1.40190005302429,5.0,0.0,1.89999997615814,1.0,5.01800012588501,19.0,12.0,1.96532356739044,23.7744007110596,25.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,6.0,0.0,0.0,3.61560010910034,0.0,0.0,1.46000003814697,0.0,4.27799987792969,6.0,6.0,13.0725631713867,59.2529983520508,12.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,16.0,6.0,0.0,2.0,2.74830007553101,1.0,0.0,1.57000005245209,0.0,3.94099998474121,7.0,6.0,7.5531530380249,61.1803016662598,13.0
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,33.0,0.0,0.0,18.0,-1.90499997138977,8.0,6.0,1.24000000953674,5.0,-3.41100001335144,6.0,0.0,3.62902498245239,57.6123008728027,17.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,23.0,15.0,0.0,0.0,0.171200007200241,0.0,0.0,2.55999994277954,1.0,1.21399998664856,14.0,13.0,0.0293094404041767,63.2957000732422,16.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,76.0,0.0,2.0,23.0,-6.03840017318726,20.0,18.0,3.44000005722046,2.0,7.50799989700317,3.0,0.0,36.4622764587402,92.7425003051758,30.0
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,23.0,0.0,0.0,3.0,2.4423999786377,2.0,0.0,1.35000002384186,2.0,1.2849999666214,3.0,0.0,5.96531772613525,71.7750015258789,20.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,12.0,0.0,0.0,6.0,0.10530000180006,2.0,2.0,1.67999994754791,0.0,0.694000005722046,5.0,0.0,0.0110880900174379,21.1049995422363,5.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,33.0,12.0,0.0,4.0,-1.01160001754761,3.0,0.0,2.00999999046326,2.0,-0.734000027179718,17.0,12.0,1.02333450317383,78.3058013916016,20.0
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,26.0,12.0,0.0,0.0,0.30009999871254,0.0,0.0,2.67000007629395,1.0,0.298000007867813,17.0,12.0,0.0900600105524063,71.2730026245117,19.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,20.0,0.0,0.0,8.0,0.85589998960495,4.0,3.0,1.89999997615814,1.0,-0.155000001192093,2.0,0.0,0.732564806938171,37.9009017944336,7.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,29.0,12.0,0.0,0.0,1.10889995098114,1.0,0.0,2.45000004768372,1.0,2.82200002670288,16.0,12.0,1.22965919971466,70.9686965942383,19.0
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,20.0,5.0,0.0,6.0,-0.309399992227554,4.0,0.0,1.24000000953674,3.0,2.30399990081787,14.0,5.0,0.0957283601164818,23.0333995819092,14.0
-InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,49.0,6.0,0.0,5.0,-2.9818000793457,9.0,4.0,2.45000004768372,5.0,3.78900003433228,10.0,6.0,8.89113140106201,85.3385009765625,24.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,16.0,0.0,0.0,0.0,-0.774100005626678,0.0,0.0,1.78999996185303,0.0,-0.170000001788139,3.0,0.0,0.599230825901031,25.3111991882324,7.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,20.0,0.0,0.0,8.0,-1.81229996681213,4.0,4.0,1.67999994754791,1.0,-0.280000001192093,4.0,0.0,3.28443121910095,30.5121002197266,7.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,18.0,0.0,0.0,5.0,0.383700013160706,4.0,3.0,1.89999997615814,0.0,0.272000014781952,2.0,0.0,0.147225692868233,30.919900894165,8.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,12.0,0.0,0.0,6.0,-0.188199996948242,1.0,0.0,1.24000000953674,0.0,-0.869000017642975,4.0,0.0,0.0354192405939102,21.3852005004883,5.0
-InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,27.0,6.0,0.0,0.0,-0.0195000004023314,0.0,0.0,2.33999991416931,3.0,0.989000022411346,7.0,6.0,0.000380250014131889,56.0433006286621,16.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,17.0,6.0,0.0,0.0,0.874100029468536,0.0,0.0,2.23000001907349,0.0,1.067999958992,7.0,6.0,0.764050781726837,39.8465003967285,10.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,26.0,12.0,0.0,0.0,0.0221999995410442,1.0,0.0,2.55999994277954,2.0,0.824000000953674,14.0,12.0,0.000492840015795082,66.5709991455078,15.0
\ No newline at end of file
+SMILES,ALogP,ALogp2,nAtom,nAtomLC,nAtomP,nRotB,nB,XLogP,AMR,MLogP
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.78369998931885,3.18158578872681,10.0,5.0,4.0,1.0,4.0,1.68900001049042,25.0105991363525,1.78999996185303
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,2.49469995498657,6.2235279083252,11.0,6.0,0.0,2.0,5.0,3.0550000667572,35.636100769043,1.46000003814697
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,-0.32039999961853,0.102656163275242,27.0,0.0,14.0,0.0,18.0,1.47300004959106,64.7283020019531,2.11999988555908
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,1.2393000125885,1.53586447238922,27.0,3.0,8.0,4.0,13.0,2.54399991035461,57.9244995117188,2.45000004768372
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,-1.90499997138977,3.62902498245239,33.0,18.0,6.0,8.0,17.0,-3.41100001335144,57.6123008728027,1.24000000953674
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-1.15409994125366,1.331946849823,17.0,4.0,10.0,1.0,10.0,-0.824999988079071,39.926700592041,1.67999994754791
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.478399991989136,0.228866562247276,29.0,0.0,7.0,2.0,16.0,0.924000024795532,71.1719970703125,2.67000007629395
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,-0.346500009298325,0.120062246918678,11.0,2.0,7.0,1.0,7.0,1.057000041008,7.91300010681152,1.78999996185303
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,-1.71449995040894,2.93951034545898,33.0,5.0,19.0,5.0,21.0,0.101999998092651,77.7994995117188,2.33999991416931
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,1.22479999065399,1.50013506412506,37.0,7.0,7.0,8.0,19.0,-0.565999984741211,81.6709976196289,2.23000001907349
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,-0.770600020885468,0.59382438659668,66.0,11.0,12.0,16.0,28.0,7.65399980545044,106.09700012207,3.66000008583069
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,-0.483700007200241,0.233965694904327,11.0,0.0,3.0,0.0,5.0,0.757000029087067,18.8031997680664,1.78999996185303
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,3.11319994926453,9.69201469421387,32.0,0.0,20.0,0.0,24.0,5.95599985122681,93.4252014160156,3.66000008583069
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.281399995088577,0.079185962677002,11.0,0.0,6.0,0.0,6.0,-0.0410000011324883,27.3862991333008,1.89999997615814
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.09949994087219,1.20890021324158,20.0,0.0,7.0,0.0,9.0,1.10800004005432,43.0695991516113,2.23000001907349
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,2.8150999546051,7.92478799819946,43.0,9.0,7.0,8.0,22.0,3.43700003623962,98.2973022460938,3.10999989509583
+InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,1.27230000495911,1.61874723434448,58.0,4.0,6.0,3.0,33.0,3.28200006484985,111.438301086426,3.54999995231628
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.431699991226196,0.186364889144897,25.0,9.0,0.0,3.0,8.0,1.07099997997284,37.693000793457,2.00999999046326
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.350100010633469,0.122570008039474,7.0,4.0,2.0,1.0,3.0,0.570999979972839,16.4715003967285,1.46000003814697
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.88779997825623,8.33938884735107,8.0,7.0,0.0,1.0,6.0,3.22900009155273,36.3208999633789,1.12999999523163
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,2.01740002632141,4.0699028968811,47.0,8.0,9.0,6.0,25.0,0.679000020027161,100.696998596191,2.33999991416931
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,-0.667200028896332,0.445155829191208,11.0,5.0,4.0,0.0,4.0,-0.397000014781952,19.1849002838135,1.35000002384186
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.09949994087219,1.20890021324158,20.0,0.0,7.0,0.0,9.0,1.10800004005432,43.0695991516113,2.23000001907349
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,-2.59859991073608,6.75272178649902,40.0,13.0,0.0,10.0,12.0,4.80000019073486,47.8146018981934,2.67000007629395
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,-0.162799999117851,0.0265038404613733,24.0,3.0,8.0,2.0,13.0,2.64800000190735,49.5388984680176,2.33999991416931
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,1.20550000667572,1.45323026180267,26.0,0.0,17.0,0.0,21.0,1.80400002002716,86.3414001464844,2.45000004768372
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,-1.48860001564026,2.21592998504639,20.0,2.0,9.0,1.0,10.0,0.0719999969005585,44.6988983154297,1.89999997615814
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.595399975776672,0.354501157999039,17.0,2.0,9.0,1.0,10.0,3.00600004196167,8.38790035247803,1.89999997615814
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.208199992775917,0.0433472394943237,17.0,8.0,5.0,3.0,7.0,-0.689999997615814,28.0988006591797,1.24000000953674
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,-2.54320001602173,6.46786642074585,24.0,5.0,5.0,2.0,11.0,0.319000005722046,31.3752994537354,1.57000005245209
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,1.44280004501343,2.08167195320129,20.0,2.0,2.0,1.0,8.0,3.60500001907349,37.0376014709473,2.33999991416931
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,5.84999990463257,34.2224998474121,22.0,0.0,0.0,0.0,26.0,6.35799980163574,92.3588027954102,1.24000000953674
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.166700005531311,0.0277888905256987,36.0,2.0,22.0,3.0,25.0,6.9210000038147,33.880500793457,2.67000007629395
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.321799993515015,0.103555239737034,20.0,4.0,10.0,1.0,11.0,0.61599999666214,45.7897987365723,2.00999999046326
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,-0.1875,0.03515625,24.0,3.0,17.0,2.0,19.0,2.58500003814697,7.40290021896362,2.00999999046326
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,-0.181199997663498,0.0328334383666515,18.0,2.0,3.0,2.0,10.0,-0.512000024318695,36.1629981994629,1.24000000953674
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,2.72370004653931,7.41854190826416,27.0,7.0,5.0,3.0,19.0,2.76999998092651,77.7978973388672,1.67999994754791
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,2.2056999206543,4.8651123046875,11.0,6.0,0.0,2.0,5.0,2.37899994850159,29.6690998077393,1.46000003814697
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,-0.397199988365173,0.157767847180367,8.0,0.0,0.0,0.0,3.0,-0.386000007390976,12.7243995666504,1.57000005245209
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,2.68379998207092,7.20278263092041,13.0,0.0,7.0,0.0,12.0,3.61999988555908,56.1422996520996,1.46000003814697
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,-0.0278999991714954,0.000778410001657903,24.0,10.0,5.0,4.0,9.0,1.88100004196167,40.8586006164551,1.89999997615814
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,0.567900002002716,0.322510421276093,39.0,7.0,13.0,8.0,23.0,4.84499979019165,42.1492004394531,1.78999996185303
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.6172000169754,2.6153359413147,5.0,3.0,0.0,0.0,3.0,2.07399988174438,21.364200592041,1.24000000953674
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,3.16650009155273,10.0267219543457,26.0,12.0,3.0,6.0,11.0,2.74499988555908,62.7835998535156,1.89999997615814
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,-0.745999991893768,0.556515991687775,8.0,4.0,4.0,0.0,3.0,-0.633000016212463,15.1128997802734,1.24000000953674
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,1.13820004463196,1.29549920558929,21.0,5.0,6.0,3.0,11.0,1.33299994468689,46.1640014648438,2.23000001907349
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0841000005602837,0.0070728100836277,29.0,7.0,5.0,5.0,14.0,0.834999978542328,55.7243003845215,1.46000003814697
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,-0.034000001847744,0.00115599995478988,23.0,11.0,4.0,4.0,10.0,-0.247999995946884,39.0854988098145,1.57000005245209
+InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,6.4899001121521,42.1188011169434,22.0,0.0,12.0,1.0,22.0,8.16300010681152,127.279197692871,1.78999996185303
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.79339998960495,0.629483580589294,16.0,8.0,0.0,5.0,7.0,0.643999993801117,33.3348007202148,1.46000003814697
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,-1.2257000207901,1.50234043598175,35.0,7.0,11.0,7.0,18.0,1.08200001716614,38.7584991455078,1.89999997615814
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.697700023651123,0.486785292625427,14.0,3.0,9.0,1.0,10.0,2.77900004386902,8.50139999389648,1.67999994754791
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,-0.0593000017106533,0.00351649010553956,16.0,2.0,8.0,1.0,8.0,0.105999998748302,38.8675994873047,1.89999997615814
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,-1.13999998569489,1.29960000514984,29.0,11.0,3.0,7.0,10.0,2.42499995231628,41.5252990722656,2.00999999046326
+InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,-0.179800003767014,0.0323280394077301,25.0,5.0,10.0,3.0,13.0,0.805999994277954,53.5410003662109,2.00999999046326
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,1.28159999847412,1.64249861240387,6.0,6.0,2.0,0.0,5.0,1.182000041008,12.4054002761841,1.24000000953674
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.341699987649918,0.116758890450001,17.0,2.0,8.0,1.0,9.0,0.975000023841858,39.2047996520996,2.00999999046326
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.94350004196167,15.5511922836304,20.0,5.0,11.0,2.0,17.0,2.41400003433228,69.4048004150391,1.67999994754791
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.235100001096725,0.0552720092236996,48.0,2.0,5.0,1.0,27.0,0.137999996542931,88.9273986816406,2.67000007629395
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.821900010108948,0.675519585609436,13.0,6.0,4.0,2.0,5.0,0.9200000166893,19.8181991577148,1.46000003814697
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.635500013828278,0.403860241174698,7.0,4.0,4.0,0.0,3.0,0.319999992847443,16.2707004547119,1.67999994754791
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.39919996261597,5.75616073608398,8.0,6.0,0.0,1.0,5.0,2.57599997520447,30.7637996673584,1.24000000953674
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,-0.63620001077652,0.404750436544418,12.0,4.0,2.0,1.0,3.0,0.583999991416931,17.9934005737305,1.46000003814697
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,1.92560005187988,3.70793533325195,38.0,0.0,9.0,2.0,27.0,1.61300003528595,99.7927017211914,3.22000002861023
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.530700027942657,0.281642496585846,18.0,4.0,10.0,1.0,10.0,0.665000021457672,43.4962005615234,1.89999997615814
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.948599994182587,0.899841964244843,31.0,5.0,16.0,2.0,20.0,1.75199997425079,76.3904037475586,2.77999997138977
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.3128000497818,1.72344386577606,14.0,0.0,7.0,0.0,10.0,2.0550000667572,48.6542015075684,1.67999994754791
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.54589998722076,2.38980674743652,23.0,0.0,7.0,0.0,10.0,1.5,47.3516006469727,2.33999991416931
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.67490005493164,13.5048904418945,14.0,3.0,9.0,1.0,14.0,3.16300010681152,30.9638004302979,1.24000000953674
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,1.74279999732971,3.03735184669495,6.0,5.0,2.0,0.0,4.0,2.64199995994568,25.2621994018555,1.35000002384186
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,-0.241999998688698,0.0585639998316765,24.0,12.0,0.0,5.0,11.0,-0.272000014781952,50.472599029541,1.46000003814697
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,1.9621000289917,3.8498363494873,30.0,4.0,15.0,1.0,19.0,2.59800004959106,74.8607025146484,2.89000010490417
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,1.35950005054474,1.84824025630951,21.0,9.0,0.0,4.0,8.0,2.47000002861023,40.8679008483887,1.78999996185303
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,-1.73510003089905,3.01057195663452,33.0,1.0,4.0,2.0,18.0,-1.72200000286102,51.6804008483887,1.35000002384186
+InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,-1.10399997234344,1.21881604194641,28.0,0.0,16.0,1.0,17.0,1.09800004959106,69.7819976806641,2.33999991416931
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,-0.351000010967255,0.123200997710228,33.0,7.0,10.0,6.0,16.0,1.067999958992,65.0727005004883,2.33999991416931
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,-1.8309999704361,3.35256099700928,29.0,0.0,16.0,2.0,17.0,0.264999985694885,72.8355026245117,2.33999991416931
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,2.66899991035461,7.12356090545654,22.0,0.0,14.0,0.0,20.0,4.15999984741211,25.7005996704102,2.11999988555908
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,4.4987998008728,20.239200592041,21.0,0.0,2.0,0.0,25.0,3.7260000705719,83.1997985839844,1.35000002384186
+InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,2.13459992408752,4.55651712417603,66.0,10.0,14.0,13.0,33.0,4.4210000038147,128.031402587891,3.66000008583069
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.65310001373291,0.426539599895477,17.0,0.0,7.0,0.0,8.0,0.716000020503998,38.7876014709473,2.11999988555908
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.508700013160706,0.258775681257248,17.0,2.0,10.0,1.0,12.0,1.0110000371933,49.937198638916,1.67999994754791
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.277200013399124,0.076839841902256,14.0,0.0,8.0,0.0,8.0,1.08299994468689,34.1668014526367,1.89999997615814
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,-1.54639995098114,2.391352891922,18.0,2.0,11.0,1.0,11.0,1.48099994659424,11.3299999237061,1.57000005245209
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.461699992418289,0.213166892528534,20.0,5.0,11.0,3.0,11.0,1.60599994659424,44.5610008239746,1.78999996185303
+InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,-1.55309998989105,2.4121196269989,21.0,4.0,11.0,2.0,14.0,-1.27699995040894,45.6244010925293,1.35000002384186
+InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-0.254099994897842,0.0645668134093285,37.0,2.0,20.0,4.0,27.0,2.17000007629395,44.3172988891602,2.23000001907349
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,-0.125900000333786,0.0158508103340864,15.0,6.0,3.0,1.0,5.0,0.680999994277954,24.7532005310059,1.67999994754791
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.878000020980835,0.770883977413177,23.0,3.0,10.0,3.0,12.0,1.62899994850159,49.1493988037109,2.11999988555908
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.134100005030632,0.0179828107357025,24.0,4.0,5.0,2.0,11.0,0.172000005841255,42.0176010131836,2.00999999046326
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.0834000036120415,0.00695555983111262,21.0,2.0,8.0,2.0,11.0,0.745999991893768,50.5564002990723,2.00999999046326
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.02269995212555,1.04591524600983,25.0,2.0,15.0,3.0,16.0,1.54799997806549,64.6376037597656,2.45000004768372
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,-0.621299982070923,0.386013686656952,16.0,0.0,8.0,0.0,9.0,0.409000009298325,42.771598815918,1.78999996185303
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,-0.499000012874603,0.249000996351242,20.0,9.0,5.0,3.0,8.0,2.0699999332428,30.1527004241943,1.78999996185303
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,-0.641600012779236,0.411650568246841,11.0,2.0,0.0,1.0,5.0,-0.861999988555908,17.0060005187988,1.57000005245209
+InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,-0.099200002849102,0.00984064023941755,65.0,7.0,4.0,7.0,31.0,4.57399988174438,105.645500183105,3.54999995231628
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,-1.35080003738403,1.82466065883636,16.0,0.0,8.0,0.0,12.0,0.296000003814697,38.5666007995605,1.46000003814697
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.548799991607666,0.301181435585022,19.0,2.0,12.0,2.0,13.0,2.68199992179871,11.273699760437,1.57000005245209
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,1.8614000082016,3.46480989456177,13.0,5.0,4.0,1.0,4.0,2.34800004959106,24.5764007568359,2.00999999046326
+InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,1.82760000228882,3.34012174606323,31.0,0.0,17.0,1.0,22.0,1.48300004005432,84.3552017211914,2.55999994277954
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,-0.344300001859665,0.118542492389679,16.0,0.0,0.0,0.0,6.0,-0.174999997019768,24.4801998138428,1.67999994754791
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,-0.24889999628067,0.0619512088596821,36.0,5.0,6.0,4.0,18.0,2.30900001525879,65.4906005859375,2.67000007629395
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.03320002555847,1.06750226020813,18.0,11.0,7.0,4.0,10.0,1.20700001716614,42.2757987976074,1.12999999523163
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.757499992847443,0.57380622625351,21.0,3.0,0.0,2.0,10.0,0.722000002861023,45.0453987121582,1.67999994754791
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,-1.48800003528595,2.21414399147034,20.0,2.0,1.0,1.0,10.0,-1.56200003623962,32.7886009216309,1.67999994754791
+InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,-0.0487999990582466,0.00238144001923501,30.0,2.0,6.0,2.0,17.0,1.86800003051758,62.2924003601074,2.33999991416931
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,2.89599990844727,8.38681602478027,15.0,3.0,6.0,1.0,10.0,2.74000000953674,50.6747016906738,1.89999997615814
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0716999992728233,0.00514088990166783,9.0,4.0,3.0,0.0,3.0,0.32600000500679,13.9007997512817,1.46000003814697
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,-1.45299994945526,2.11120891571045,13.0,5.0,2.0,2.0,4.0,-1.49899995326996,20.5730991363525,1.35000002384186
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.07599997520447,1.15777599811554,15.0,7.0,6.0,2.0,6.0,1.5110000371933,32.5885009765625,2.00999999046326
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,2.33809995651245,5.46671152114868,27.0,0.0,2.0,0.0,23.0,3.00500011444092,76.1249008178711,2.00999999046326
+InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,4.40570020675659,19.410192489624,26.0,4.0,14.0,2.0,19.0,4.06599998474121,88.3156967163086,2.55999994277954
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,-0.865499973297119,0.749090254306793,38.0,10.0,13.0,7.0,19.0,0.953999996185303,74.4692993164062,2.23000001907349
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,-0.141599997878075,0.0200505591928959,10.0,0.0,0.0,0.0,4.0,0.270000010728836,15.6279001235962,1.67999994754791
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,1.73790001869202,3.02029633522034,23.0,3.0,7.0,3.0,11.0,2.51500010490417,51.2809982299805,2.45000004768372
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.597400009632111,0.356886774301529,20.0,8.0,2.0,5.0,7.0,1.81400001049042,36.3188018798828,1.89999997615814
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,-3.09120011329651,9.55551719665527,64.0,0.0,15.0,0.0,49.0,-2.21799993515015,146.364196777344,3.44000005722046
+InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,-1.3808000087738,1.90660858154297,35.0,11.0,13.0,7.0,20.0,-2.07399988174438,70.2841033935547,1.89999997615814
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,2.66939997673035,7.12569618225098,35.0,7.0,6.0,5.0,22.0,1.82099997997284,90.053596496582,2.67000007629395
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,4.25909996032715,18.1399326324463,22.0,0.0,12.0,1.0,18.0,4.27099990844727,83.0523986816406,2.23000001907349
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,-0.397199988365173,0.157767847180367,8.0,0.0,0.0,0.0,3.0,-0.386000007390976,12.7243995666504,1.57000005245209
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,1.20179998874664,1.44432318210602,9.0,4.0,2.0,0.0,3.0,1.86199998855591,20.6812992095947,1.67999994754791
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.446099996566772,0.199005216360092,10.0,5.0,1.0,1.0,4.0,0.864000022411346,21.1310005187988,1.57000005245209
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,-0.954599976539612,0.911261141300201,18.0,2.0,3.0,1.0,8.0,0.818000018596649,26.8162994384766,1.67999994754791
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,-0.761099994182587,0.579273223876953,23.0,1.0,5.0,3.0,13.0,0.759999990463257,50.7221984863281,1.57000005245209
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,2.80049991607666,7.84280014038086,38.0,8.0,12.0,5.0,22.0,2.48799991607666,90.2861022949219,2.89000010490417
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.00199997425079,1.00400400161743,6.0,3.0,2.0,0.0,2.0,1.54900002479553,14.7774000167847,1.57000005245209
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,1.09700000286102,1.20340895652771,8.0,3.0,0.0,0.0,2.0,1.39800000190735,15.6061000823975,1.57000005245209
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.24150002002716,1.54132223129272,8.0,3.0,0.0,0.0,2.0,1.73599994182587,18.589599609375,1.57000005245209
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.232800006866455,0.0541958399116993,32.0,4.0,6.0,4.0,18.0,0.681999981403351,64.4306030273438,2.00999999046326
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.65310001373291,0.426539599895477,17.0,0.0,7.0,0.0,8.0,0.926999986171722,38.7876014709473,2.11999988555908
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,1.50109994411469,2.25330114364624,11.0,5.0,0.0,1.0,4.0,2.03699994087219,25.2399997711182,1.57000005245209
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.634299993515015,0.402336478233337,27.0,0.0,15.0,2.0,16.0,0.757000029087067,69.2856979370117,2.45000004768372
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.01540005207062,1.03103721141815,14.0,2.0,8.0,1.0,8.0,1.06299996376038,36.029598236084,2.11999988555908
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,5.04790019989014,25.481294631958,26.0,1.0,2.0,2.0,19.0,4.52099990844727,80.5724029541016,1.67999994754791
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,1.32949995994568,1.76757025718689,53.0,4.0,4.0,2.0,28.0,3.98399996757507,93.5656967163086,3.54999995231628
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.364499986171722,0.132860243320465,21.0,3.0,7.0,2.0,11.0,0.88400000333786,45.2159996032715,1.78999996185303
+InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,-2.49959993362427,6.2480001449585,80.0,29.0,5.0,21.0,28.0,9.37199974060059,108.505699157715,3.54999995231628
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,1.23570001125336,1.52695453166962,24.0,10.0,3.0,5.0,9.0,2.18600010871887,39.9681015014648,2.11999988555908
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,5.21360015869141,27.1816253662109,26.0,0.0,2.0,0.0,18.0,4.35300016403198,76.4124984741211,1.78999996185303
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,4.24259996414185,17.9996547698975,24.0,0.0,2.0,0.0,20.0,4.35500001907349,78.1775970458984,1.67999994754791
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,3.03819990158081,9.23065948486328,23.0,0.0,2.0,0.0,21.0,3.03200006484985,73.127197265625,1.67999994754791
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,2.6774001121521,7.16847085952759,26.0,0.0,7.0,2.0,16.0,3.03699994087219,70.3940963745117,2.67000007629395
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.154499992728233,0.023870250210166,21.0,2.0,8.0,1.0,10.0,0.955999970436096,45.4310989379883,2.11999988555908
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,-0.625699996948242,0.391500502824783,15.0,7.0,5.0,2.0,6.0,0.550999999046326,27.4659996032715,1.57000005245209
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-0.706900000572205,0.499707609415054,13.0,0.0,0.0,0.0,5.0,0.526000022888184,16.86669921875,1.78999996185303
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.229800000786781,0.0528080388903618,43.0,4.0,18.0,5.0,25.0,2.36999988555908,95.2453002929688,3.10999989509583
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.563000023365021,0.316969007253647,45.0,3.0,27.0,4.0,31.0,-0.305999994277954,113.425003051758,2.23000001907349
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,-1.93599998950958,3.74809598922729,27.0,5.0,3.0,3.0,13.0,-1.98099994659424,43.4147987365723,1.35000002384186
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.906000018119812,0.820836007595062,24.0,4.0,7.0,3.0,12.0,0.680000007152557,52.488899230957,2.33999991416931
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,-0.297300010919571,0.0883872881531715,35.0,6.0,9.0,6.0,16.0,1.24899995326996,68.1613006591797,2.33999991416931
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,-1.27579998970032,1.62766563892365,54.0,12.0,8.0,13.0,25.0,3.28099989891052,93.1712036132812,3.0
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,-2.28920006752014,5.24043655395508,68.0,26.0,3.0,19.0,25.0,7.35599994659424,92.5029983520508,3.44000005722046
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.915000021457672,0.837225019931793,32.0,0.0,14.0,1.0,17.0,1.18599998950958,75.1350021362305,2.77999997138977
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.862399995326996,0.743733763694763,15.0,7.0,5.0,3.0,6.0,0.955999970436096,26.3542995452881,1.78999996185303
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.14079999923706,4.58302450180054,12.0,0.0,6.0,0.0,8.0,1.97000002861023,40.3881988525391,1.89999997615814
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,-1.52900004386902,2.33784103393555,18.0,6.0,2.0,3.0,5.0,0.560000002384186,25.0181999206543,1.67999994754791
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,-0.602800011634827,0.363367825746536,13.0,2.0,5.0,1.0,7.0,0.382999986410141,8.89589977264404,1.78999996185303
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,-1.29809999465942,1.68506360054016,25.0,10.0,0.0,6.0,9.0,-2.06399989128113,38.8650016784668,1.67999994754791
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,1.38090002536774,1.90688478946686,15.0,7.0,0.0,4.0,6.0,1.54999995231628,31.6991004943848,1.57000005245209
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,-1.13530004024506,1.28890609741211,36.0,2.0,18.0,1.0,28.0,1.65199995040894,90.2273025512695,2.77999997138977
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.697700023651123,0.486785292625427,14.0,3.0,9.0,1.0,10.0,2.77900004386902,8.50139999389648,1.67999994754791
+InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,1.8396999835968,3.38449597358704,31.0,0.0,6.0,2.0,21.0,1.55400002002716,78.5282974243164,2.67000007629395
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,-0.445600003004074,0.198559358716011,22.0,0.0,12.0,0.0,13.0,0.129999995231628,56.2523994445801,2.33999991416931
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,-0.180999994277954,0.0327610000967979,23.0,4.0,17.0,4.0,18.0,2.51999998092651,25.4272003173828,1.35000002384186
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,-2.74819993972778,7.55260324478149,35.0,3.0,5.0,4.0,20.0,-1.40199995040894,62.8157997131348,1.78999996185303
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,-0.560000002384186,0.31360000371933,28.0,4.0,11.0,3.0,14.0,0.867999970912933,58.6713981628418,2.11999988555908
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-1.55309998989105,2.4121196269989,17.0,0.0,9.0,0.0,9.0,0.180000007152557,39.6609001159668,1.78999996185303
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,-0.356000006198883,0.126736000180244,16.0,0.0,9.0,0.0,11.0,1.14199995994568,38.6888008117676,1.89999997615814
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.04019999504089,1.08201599121094,22.0,3.0,8.0,2.0,13.0,2.47099995613098,50.7649993896484,2.33999991416931
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,-0.848299980163574,0.719612896442413,20.0,2.0,11.0,2.0,12.0,1.20899999141693,14.4237003326416,1.67999994754791
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.75110000371933,0.564151227474213,20.0,0.0,11.0,0.0,12.0,1.67700004577637,52.7025985717773,2.45000004768372
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.01489996910095,1.03002202510834,17.0,0.0,6.0,1.0,10.0,1.00499999523163,39.464900970459,2.23000001907349
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.543099999427795,0.294957607984543,6.0,3.0,2.0,0.0,2.0,1.08800005912781,10.1890001296997,1.57000005245209
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,4.00790023803711,16.0632629394531,40.0,3.0,7.0,2.0,16.0,4.46000003814697,72.6567001342773,3.0
+InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,2.29620003700256,5.27253437042236,40.0,0.0,24.0,0.0,31.0,2.8840000629425,111.360397338867,3.88000011444092
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,-1.26059997081757,1.58911240100861,27.0,9.0,0.0,5.0,8.0,2.85500001907349,35.0635986328125,2.23000001907349
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,0.445600003004074,0.198559358716011,40.0,2.0,8.0,2.0,22.0,0.644999980926514,81.4896011352539,2.55999994277954
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,-0.670000016689301,0.448900014162064,10.0,5.0,5.0,1.0,4.0,-0.663999974727631,16.2616004943848,1.12999999523163
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,-0.160999998450279,0.0259210001677275,30.0,2.0,8.0,6.0,18.0,0.569999992847443,61.7322006225586,2.33999991416931
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,-0.94650000333786,0.895862221717834,14.0,6.0,4.0,2.0,5.0,-1.20700001716614,24.0685005187988,1.46000003814697
+InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,0.0452000014483929,0.00204304000362754,32.0,5.0,17.0,3.0,20.0,-0.216000005602837,77.581901550293,2.00999999046326
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,4.80690002441406,23.1062870025635,28.0,5.0,6.0,3.0,20.0,4.05600023269653,93.4157028198242,2.45000004768372
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,1.68799996376038,2.84934401512146,6.0,4.0,2.0,0.0,3.0,1.93299996852875,20.460599899292,1.46000003814697
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.02180004119873,1.04407525062561,17.0,0.0,7.0,0.0,9.0,1.08200001716614,43.5037994384766,2.00999999046326
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,1.97979998588562,3.9196081161499,40.0,6.0,16.0,4.0,21.0,4.05200004577637,91.2618026733398,3.22000002861023
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.459100008010864,0.210772812366486,22.0,4.0,6.0,3.0,10.0,0.882000029087067,47.4837989807129,2.11999988555908
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,-0.172900006175041,0.0298944097012281,25.0,0.0,14.0,0.0,17.0,1.74300003051758,62.4096984863281,2.23000001907349
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,-0.657800018787384,0.432700842618942,7.0,5.0,5.0,0.0,4.0,-1.76400005817413,13.1971998214722,0.910000026226044
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,-1.12549996376038,1.26675021648407,24.0,10.0,5.0,5.0,9.0,1.94200003147125,38.3126983642578,1.89999997615814
+InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,-0.275499999523163,0.0759002491831779,68.0,30.0,4.0,15.0,29.0,2.73799991607666,106.290199279785,2.55999994277954
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,4.31829977035522,18.6477146148682,28.0,4.0,6.0,3.0,19.0,3.40300011634827,87.8585968017578,2.55999994277954
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,2.43160009384155,5.91267871856689,29.0,6.0,6.0,3.0,21.0,6.1100001335144,37.0377998352051,2.33999991416931
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0163000002503395,0.00026569000328891,15.0,10.0,9.0,4.0,9.0,0.47299998998642,25.9393005371094,0.800000011920929
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0841000005602837,0.0070728100836277,29.0,4.0,5.0,5.0,14.0,0.834999978542328,55.7243003845215,1.46000003814697
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.691200017929077,0.477757453918457,30.0,2.0,14.0,1.0,18.0,2.05100011825562,74.5651016235352,2.77999997138977
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,-0.354999989271164,0.126025006175041,27.0,7.0,8.0,5.0,16.0,-1.21200001239777,33.9707984924316,1.01999998092651
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.321799993515015,0.103555239737034,20.0,4.0,10.0,1.0,11.0,0.61599999666214,45.7897987365723,2.00999999046326
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,2.4867000579834,6.18367671966553,44.0,11.0,7.0,9.0,21.0,2.3840000629425,90.7237014770508,2.45000004768372
+InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.659500002861023,0.434940248727798,32.0,2.0,8.0,3.0,21.0,0.365000009536743,19.2740001678467,1.35000002384186
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.91530001163483,3.66837406158447,16.0,2.0,8.0,1.0,8.0,2.93700003623962,39.8829002380371,2.33999991416931
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,-0.280600011348724,0.0787363573908806,7.0,4.0,2.0,0.0,3.0,0.34799998998642,8.30230045318604,1.24000000953674
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.239399999380112,0.0573123581707478,21.0,3.0,16.0,3.0,17.0,1.51699995994568,22.1271991729736,1.46000003814697
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,-0.6632000207901,0.439834237098694,12.0,4.0,2.0,1.0,3.0,-0.367000013589859,18.5746002197266,1.46000003814697
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,-0.621299982070923,0.386013686656952,16.0,0.0,8.0,0.0,9.0,0.409000009298325,42.771598815918,1.78999996185303
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,1.12810003757477,1.27260959148407,23.0,12.0,0.0,8.0,11.0,0.898000001907349,48.6879005432129,1.46000003814697
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,1.32850003242493,1.76491224765778,21.0,4.0,10.0,2.0,11.0,1.51600003242493,45.5429992675781,2.00999999046326
+InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.217899993062019,0.0474804118275642,30.0,2.0,16.0,3.0,18.0,2.33699989318848,70.7602996826172,2.45000004768372
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.924300014972687,0.854330480098724,9.0,5.0,0.0,2.0,4.0,0.833999991416931,22.2912998199463,1.35000002384186
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-1.70729994773865,2.91487336158752,17.0,4.0,10.0,2.0,10.0,-1.71599996089935,38.8917999267578,1.67999994754791
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,3.6470000743866,13.3006086349487,57.0,6.0,21.0,8.0,30.0,6.34200000762939,132.098602294922,4.09999990463257
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,3.37639999389648,11.4000768661499,8.0,8.0,0.0,1.0,7.0,3.88199996948242,41.8779983520508,1.01999998092651
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,-0.47189998626709,0.222689613699913,28.0,2.0,9.0,3.0,17.0,2.20499992370605,19.2633991241455,1.67999994754791
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,-2.37120008468628,5.62258958816528,30.0,0.0,16.0,1.0,17.0,-0.582000017166138,73.6706008911133,2.33999991416931
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.82099997997284,3.31604099273682,5.0,3.0,0.0,0.0,3.0,2.41199994087219,24.172700881958,1.24000000953674
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,-0.0983999967575073,0.00968256033957005,18.0,2.0,10.0,2.0,11.0,2.23900008201599,10.2016000747681,1.78999996185303
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,-0.291900008916855,0.0852056071162224,18.0,2.0,8.0,1.0,9.0,0.564000010490417,41.1491012573242,2.00999999046326
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,-0.494700014591217,0.244728088378906,19.0,2.0,11.0,2.0,11.0,-0.572000026702881,44.8667984008789,1.78999996185303
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,3.58459997177124,12.8493576049805,5.0,4.0,0.0,0.0,4.0,2.86400008201599,26.8490009307861,1.12999999523163
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,-0.261799991130829,0.0685392394661903,14.0,0.0,0.0,0.0,6.0,-0.379999995231628,22.0869998931885,1.67999994754791
+InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,-0.538999974727631,0.290520995855331,45.0,0.0,13.0,0.0,24.0,2.46499991416931,85.2645034790039,2.89000010490417
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.759599983692169,0.576992154121399,26.0,0.0,14.0,1.0,17.0,1.55599999427795,76.0034027099609,2.33999991416931
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,-0.810400009155273,0.656748175621033,35.0,0.0,3.0,0.0,17.0,1.15900003910065,52.7211990356445,2.23000001907349
+InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,3.58100008964539,12.8235607147217,36.0,0.0,22.0,0.0,26.0,6.65000009536743,103.743797302246,3.88000011444092
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,2.02480006217957,4.09981489181519,5.0,3.0,0.0,0.0,3.0,2.75,26.9811992645264,1.24000000953674
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.370599985122681,0.137344360351562,26.0,0.0,18.0,0.0,20.0,0.206000000238419,70.934196472168,2.55999994277954
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,-0.300999999046326,0.090600997209549,10.0,6.0,6.0,1.0,5.0,0.667999982833862,19.657600402832,1.24000000953674
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,1.85199999809265,3.42990398406982,41.0,3.0,16.0,4.0,21.0,2.47399997711182,93.3126983642578,3.0
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.636699974536896,0.40538689494133,26.0,4.0,10.0,3.0,13.0,1.36000001430511,55.1216011047363,2.23000001907349
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,-0.456800013780594,0.208666235208511,30.0,0.0,7.0,0.0,17.0,0.953999996185303,61.1085014343262,2.45000004768372
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.972699999809265,0.946145296096802,20.0,10.0,6.0,3.0,9.0,1.63300001621246,40.3573989868164,1.46000003814697
+InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.0531000010669231,0.00281961006112397,24.0,2.0,10.0,3.0,17.0,2.11700010299683,31.3509006500244,1.46000003814697
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.575399994850159,0.33108514547348,14.0,0.0,7.0,0.0,8.0,0.901000022888184,39.2218017578125,1.89999997615814
+InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,-0.994899988174438,0.989826023578644,32.0,3.0,14.0,5.0,22.0,0.88400000333786,33.6077995300293,1.78999996185303
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.81690001487732,0.667325615882874,35.0,4.0,18.0,3.0,21.0,1.78699994087219,83.5300979614258,2.55999994277954
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.46450001001358,0.215760245919228,21.0,5.0,10.0,2.0,11.0,1.87300002574921,47.4842987060547,2.00999999046326
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,1.97959995269775,3.91881608963013,12.0,6.0,2.0,2.0,5.0,1.94000005722046,30.9741992950439,1.67999994754791
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,-0.0465999990701675,0.00217155995778739,14.0,3.0,9.0,1.0,9.0,2.89400005340576,2.88579988479614,1.78999996185303
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.94640004634857,3.78847289085388,13.0,0.0,7.0,0.0,10.0,2.46600008010864,46.7098999023438,1.67999994754791
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.42880010604858,5.89906930923462,6.0,6.0,2.0,0.0,5.0,3.02600002288818,30.9454002380371,1.24000000953674
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.573300004005432,0.328672885894775,15.0,5.0,0.0,0.0,4.0,0.800999999046326,22.0650997161865,1.78999996185303
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,1.99810004234314,3.99240350723267,32.0,7.0,7.0,4.0,19.0,2.25799989700317,73.4293975830078,2.33999991416931
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,-0.0447000004351139,0.00199808995239437,9.0,0.0,3.0,0.0,5.0,-0.138999998569489,15.5530996322632,1.57000005245209
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,-0.884400010108948,0.782163381576538,12.0,0.0,5.0,0.0,6.0,0.347000002861023,18.7336006164551,1.24000000953674
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,1.72119998931885,2.96252942085266,32.0,15.0,3.0,6.0,14.0,3.44000005722046,70.0038986206055,2.00999999046326
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,2.52049994468689,6.3529200553894,39.0,5.0,9.0,4.0,22.0,1.17999994754791,87.6377029418945,2.23000001907349
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,1.09650003910065,1.20231223106384,42.0,8.0,6.0,6.0,21.0,0.94599997997284,89.5445022583008,3.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.278899997472763,0.0777852088212967,14.0,1.0,6.0,1.0,8.0,0.377000004053116,36.4939994812012,1.89999997615814
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.59799998998642,0.357603996992111,23.0,6.0,12.0,4.0,14.0,1.09899997711182,31.4605007171631,1.24000000953674
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,-0.252600014209747,0.0638067573308945,16.0,0.0,8.0,0.0,10.0,0.986000001430511,47.4878005981445,1.67999994754791
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,1.60720002651215,2.58309173583984,34.0,6.0,10.0,5.0,20.0,3.10800004005432,84.3436965942383,2.89000010490417
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0781999975442886,0.00611524004489183,26.0,3.0,9.0,1.0,17.0,4.86499977111816,12.6166000366211,2.45000004768372
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.655900001525879,0.430204808712006,19.0,4.0,10.0,2.0,11.0,1.22899997234344,43.3296012878418,2.00999999046326
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.110399998724461,0.0121881598606706,27.0,0.0,7.0,2.0,16.0,0.731000006198883,75.4600982666016,2.45000004768372
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,-1.63800001144409,2.68304395675659,44.0,17.0,5.0,12.0,16.0,3.35999989509583,60.3110008239746,2.23000001907349
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.767099976539612,0.588442385196686,19.0,0.0,9.0,0.0,12.0,0.76800000667572,44.7696990966797,2.23000001907349
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.202900007367134,0.0411684103310108,21.0,5.0,13.0,2.0,13.0,0.888000011444092,50.4095001220703,2.00999999046326
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.351799994707108,0.123763240873814,12.0,0.0,3.0,0.0,6.0,0.122000001370907,26.6289005279541,1.46000003814697
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-1.00600004196167,1.01203596591949,12.0,0.0,8.0,0.0,8.0,-0.90200001001358,26.2705993652344,1.46000003814697
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.54589998722076,2.38980674743652,23.0,0.0,7.0,0.0,10.0,1.28900003433228,47.3516006469727,2.33999991416931
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.689499974250793,0.475410252809525,36.0,2.0,17.0,4.0,20.0,2.06800007820129,86.6268005371094,2.89000010490417
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.746500015258789,0.557262241840363,29.0,0.0,17.0,0.0,20.0,0.479000002145767,75.5550003051758,2.77999997138977
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,1.44840002059937,2.09786248207092,8.0,7.0,3.0,1.0,6.0,1.02999997138977,28.1583003997803,1.12999999523163
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.715399980545044,0.511797189712524,39.0,0.0,22.0,2.0,24.0,1.83599996566772,101.539497375488,3.22000002861023
+InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,1.00919997692108,1.01848459243774,48.0,2.0,2.0,0.0,25.0,2.48000001907349,85.42919921875,3.44000005722046
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,-1.88810002803802,3.56492161750793,79.0,3.0,52.0,9.0,57.0,1.7610000371933,203.248397827148,3.22000002861023
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,-1.24100005626678,1.54008102416992,15.0,5.0,2.0,2.0,4.0,-0.00899999961256981,22.1065998077393,1.57000005245209
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,-1.24890005588531,1.55975115299225,42.0,4.0,28.0,6.0,30.0,0.386000007390976,108.446899414062,2.33999991416931
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.208299994468689,0.0433888882398605,23.0,4.0,8.0,2.0,14.0,0.847000002861023,51.972900390625,2.23000001907349
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,1.80560004711151,3.26019144058228,26.0,4.0,6.0,6.0,14.0,0.955999970436096,61.850399017334,2.11999988555908
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,-4.60459995269775,21.2023410797119,109.0,50.0,3.0,31.0,49.0,1.73099994659424,161.808502197266,3.44000005722046
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.80079996585846,3.24288058280945,8.0,4.0,0.0,1.0,3.0,2.41599988937378,26.6226005554199,1.46000003814697
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,-1.81700003147125,3.30148911476135,21.0,7.0,2.0,4.0,6.0,1.12899994850159,27.9298000335693,1.78999996185303
+InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,2.70040011405945,7.29216003417969,36.0,3.0,15.0,4.0,21.0,4.47599983215332,38.7883987426758,1.78999996185303
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.40339994430542,1.96953153610229,12.0,0.0,6.0,0.0,6.0,2.08200001716614,30.9557991027832,2.11999988555908
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,4.16340017318726,17.3339004516602,18.0,0.0,0.0,0.0,12.0,3.83400011062622,54.0810012817383,1.46000003814697
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,-0.543600022792816,0.295500963926315,19.0,0.0,8.0,0.0,9.0,0.0130000002682209,42.3373985290527,2.00999999046326
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,-2.11150002479553,4.4584321975708,50.0,13.0,8.0,10.0,23.0,4.09899997711182,87.2708969116211,3.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,1.21889996528625,1.48571717739105,24.0,0.0,13.0,1.0,14.0,2.16000008583069,63.0211982727051,2.67000007629395
+InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,-0.244200006127357,0.0596336387097836,69.0,2.0,6.0,4.0,40.0,-0.224000006914139,138.330795288086,2.55999994277954
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.392899990081787,0.154370412230492,21.0,2.0,8.0,2.0,15.0,1.60199999809265,29.1082000732422,1.46000003814697
+InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,-0.759100019931793,0.57623279094696,77.0,10.0,4.0,5.0,36.0,1.95899999141693,124.11319732666,3.76999998092651
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,2.78870010375977,7.77684783935547,38.0,8.0,13.0,5.0,22.0,2.96399998664856,90.8908004760742,2.89000010490417
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,1.41499996185303,2.00222492218018,10.0,4.0,4.0,1.0,3.0,1.9559999704361,20.2943992614746,1.89999997615814
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0678000003099442,0.00459684012457728,29.0,2.0,19.0,1.0,22.0,3.65100002288818,19.0799007415771,2.55999994277954
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.94780004024506,3.7939248085022,18.0,0.0,10.0,0.0,11.0,3.22399997711182,49.1528015136719,2.55999994277954
+InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,-1.10309994220734,1.21682965755463,54.0,1.0,4.0,1.0,29.0,-1.05200004577637,94.7273025512695,3.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,-1.6085000038147,2.58727216720581,30.0,10.0,2.0,6.0,9.0,1.31500005722046,41.0503005981445,2.11999988555908
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,-1.19690001010895,1.43256962299347,11.0,5.0,4.0,1.0,4.0,-1.62999999523163,19.7747001647949,1.35000002384186
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,-0.553399980068207,0.306251555681229,31.0,2.0,8.0,2.0,17.0,1.38499999046326,57.1469993591309,2.11999988555908
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,3.22259998321533,10.3851509094238,27.0,8.0,9.0,2.0,16.0,2.78099989891052,69.1766967773438,2.33999991416931
+InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.0803000032901764,0.00644809007644653,28.0,4.0,13.0,4.0,16.0,2.49499988555908,28.3962001800537,1.89999997615814
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,1.87860000133514,3.52913784980774,38.0,7.0,7.0,9.0,19.0,3.21099996566772,81.5868988037109,2.45000004768372
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.96370005607605,3.85611772537231,15.0,1.0,6.0,1.0,8.0,1.86699998378754,40.0634994506836,2.11999988555908
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.273499995470047,0.0748022496700287,28.0,0.0,14.0,0.0,18.0,1.92400002479553,66.6917037963867,2.33999991416931
+InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,-1.02199995517731,1.04448401927948,117.0,4.0,26.0,5.0,63.0,2.26399993896484,222.723495483398,4.42999982833862
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.965200006961823,0.931611061096191,8.0,6.0,3.0,1.0,5.0,0.570999979972839,22.619499206543,1.24000000953674
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,1.21580004692078,1.47816967964172,29.0,0.0,7.0,2.0,18.0,1.65600001811981,80.6044006347656,2.45000004768372
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,-0.377700001001358,0.142657294869423,12.0,4.0,2.0,0.0,3.0,-1.38499999046326,19.5755004882812,1.46000003814697
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,-1.86699998378754,3.48568892478943,30.0,10.0,2.0,7.0,9.0,3.28399991989136,39.4682006835938,2.11999988555908
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,1.21889996528625,1.48571717739105,24.0,0.0,13.0,1.0,14.0,2.37100005149841,63.0211982727051,2.67000007629395
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,1.95550000667572,3.8239803314209,8.0,5.0,0.0,1.0,4.0,2.15799999237061,25.7096996307373,1.35000002384186
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,-1.24259996414185,1.54405474662781,21.0,2.0,3.0,1.0,9.0,1.17599999904633,29.7278995513916,1.78999996185303
+InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.60699999332428,0.368449002504349,49.0,13.0,8.0,9.0,22.0,4.05499982833862,90.397102355957,3.0
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,2.41380000114441,5.82643032073975,41.0,3.0,7.0,4.0,20.0,2.9760000705719,91.3106002807617,3.10999989509583
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,-4.57040023803711,20.8885555267334,82.0,3.0,58.0,9.0,63.0,-2.71399998664856,217.592407226562,2.11999988555908
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.51820003986359,2.30493116378784,9.0,5.0,2.0,1.0,4.0,2.09899997711182,25.2765998840332,1.57000005245209
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,2.44409990310669,5.97362470626831,8.0,6.0,0.0,1.0,5.0,2.81100010871887,31.2667999267578,1.24000000953674
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,-0.522899985313416,0.273424416780472,40.0,9.0,7.0,9.0,21.0,1.34500002861023,64.0654983520508,1.57000005245209
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.65310001373291,0.426539599895477,17.0,0.0,7.0,0.0,8.0,0.926999986171722,38.7876014709473,2.11999988555908
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.655700027942657,0.429942488670349,11.0,6.0,6.0,2.0,5.0,0.949999988079071,19.2166004180908,1.46000003814697
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,1.2878999710083,1.65868639945984,25.0,3.0,16.0,3.0,19.0,4.76300001144409,15.7361001968384,2.11999988555908
+InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,-0.851700007915497,0.725392878055573,36.0,0.0,6.0,1.0,21.0,-0.119999997317791,70.2317962646484,2.00999999046326
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.07290005683899,1.15111446380615,5.0,2.0,0.0,0.0,2.0,1.51900005340576,16.4382991790771,1.35000002384186
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.981800019741058,0.963931262493134,18.0,6.0,0.0,1.0,5.0,1.32000005245209,26.8162994384766,1.89999997615814
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,-1.10430002212524,1.21947848796844,22.0,8.0,0.0,5.0,7.0,0.66100001335144,30.042200088501,1.89999997615814
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,-1.41349995136261,1.99798226356506,27.0,11.0,5.0,6.0,10.0,2.51099991798401,41.2243003845215,2.00999999046326
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.404100000858307,0.163296803832054,31.0,5.0,13.0,4.0,16.0,1.4099999666214,66.2997970581055,2.11999988555908
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,-1.77540004253387,3.15204524993896,32.0,0.0,3.0,0.0,16.0,0.861999988555908,45.557300567627,2.11999988555908
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,3.23449993133545,10.4619903564453,24.0,5.0,5.0,2.0,17.0,2.26799988746643,68.1818008422852,1.67999994754791
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,1.40639996528625,1.97796094417572,24.0,7.0,16.0,4.0,21.0,2.45199990272522,27.209400177002,1.24000000953674
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,-0.468600004911423,0.219585955142975,9.0,5.0,5.0,1.0,4.0,-0.0439999997615814,18.0569000244141,1.57000005245209
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,3.06080007553101,9.36849689483643,26.0,0.0,2.0,0.0,21.0,4.1560001373291,78.0286026000977,2.11999988555908
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.75110000371933,0.564151227474213,20.0,0.0,11.0,0.0,12.0,1.46599996089935,52.7025985717773,2.45000004768372
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.277200013399124,0.076839841902256,14.0,0.0,8.0,0.0,8.0,0.653999984264374,34.1668014526367,1.89999997615814
+InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,0.777999997138977,0.605283975601196,32.0,0.0,18.0,0.0,23.0,0.363999992609024,81.3386001586914,2.77999997138977
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,-4.60459995269775,21.2023410797119,109.0,50.0,3.0,31.0,49.0,1.73099994659424,161.808502197266,3.44000005722046
+InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,-1.18350005149841,1.40067219734192,22.0,7.0,12.0,3.0,13.0,0.0509999990463257,47.5084991455078,1.78999996185303
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-0.479900002479553,0.230304002761841,23.0,10.0,3.0,5.0,9.0,-1.49500000476837,40.1720008850098,1.67999994754791
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,3.57340002059937,12.7691879272461,55.0,10.0,19.0,6.0,28.0,4.36899995803833,114.379302978516,3.32999992370605
+InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,-0.0489999987185001,0.00240099988877773,67.0,7.0,3.0,9.0,36.0,1.69200003147125,113.26969909668,3.10999989509583
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0270000007003546,0.00072900002123788,12.0,0.0,8.0,0.0,9.0,-0.628000020980835,26.5935001373291,1.35000002384186
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.555599987506866,0.30869135260582,9.0,4.0,2.0,0.0,3.0,0.742999970912933,20.3145999908447,1.46000003814697
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,2.20379996299744,4.85673427581787,26.0,14.0,5.0,9.0,13.0,1.60500001907349,56.1287002563477,1.24000000953674
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.51470005512238,2.2943160533905,18.0,2.0,6.0,1.0,8.0,2.93799996376038,40.0862007141113,2.33999991416931
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0472999997437,0.00223728991113603,30.0,0.0,7.0,0.0,17.0,1.28199994564056,61.2617988586426,2.45000004768372
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,-1.04579997062683,1.09369766712189,14.0,7.0,5.0,2.0,6.0,-0.151999995112419,25.4099998474121,1.57000005245209
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,-0.625999987125397,0.391876012086868,21.0,2.0,15.0,3.0,16.0,0.989000022411346,20.8824996948242,1.35000002384186
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0842000022530556,0.00708964001387358,29.0,2.0,8.0,2.0,18.0,2.11100006103516,64.2021026611328,2.23000001907349
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.378699988126755,0.143413692712784,12.0,0.0,7.0,0.0,8.0,-0.27700001001358,32.684398651123,1.46000003814697
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0908000022172928,0.0082446401938796,11.0,5.0,3.0,1.0,4.0,-0.275000005960464,20.050500869751,1.35000002384186
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,1.12870001792908,1.27396368980408,24.0,0.0,13.0,1.0,15.0,1.432000041008,63.148998260498,2.55999994277954
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.114100001752377,0.0130188101902604,16.0,9.0,6.0,4.0,8.0,-0.857999980449677,29.1236000061035,1.12999999523163
+InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,5.79890012741089,33.6272430419922,98.0,7.0,13.0,18.0,57.0,8.41499996185303,224.199295043945,4.98000001907349
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.02180004119873,1.04407525062561,17.0,0.0,7.0,0.0,9.0,1.08200001716614,43.5037994384766,2.00999999046326
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.89980000257492,0.809640049934387,10.0,7.0,0.0,1.0,6.0,0.801999986171722,29.2457008361816,1.12999999523163
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,2.73530006408691,7.48186588287354,28.0,10.0,13.0,5.0,19.0,3.21900010108948,80.5628967285156,1.57000005245209
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,-0.155000001192093,0.0240250006318092,28.0,2.0,7.0,2.0,15.0,-0.528999984264374,64.4610977172852,1.89999997615814
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,-1.58270001411438,2.50493931770325,86.0,4.0,12.0,10.0,49.0,2.32800006866455,164.028198242188,3.88000011444092
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,-0.859499990940094,0.738740265369415,21.0,8.0,3.0,4.0,7.0,2.28600001335144,27.6590995788574,1.89999997615814
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.318199992179871,0.101251237094402,24.0,4.0,16.0,3.0,18.0,1.28699994087219,26.1991996765137,1.35000002384186
+InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,1.89079999923706,3.57512474060059,63.0,7.0,5.0,2.0,30.0,5.31099987030029,105.400901794434,3.54999995231628
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.425300002098083,0.180880084633827,12.0,7.0,6.0,2.0,6.0,-0.149000003933907,22.8313007354736,1.12999999523163
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.203500002622604,0.0414122492074966,19.0,3.0,6.0,2.0,9.0,0.301999986171722,43.0320014953613,2.00999999046326
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.767099976539612,0.588442385196686,19.0,0.0,9.0,0.0,12.0,0.76800000667572,44.7696990966797,2.23000001907349
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,-0.130899995565414,0.0171348098665476,7.0,0.0,0.0,0.0,3.0,-0.189999997615814,11.0434999465942,1.57000005245209
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0623000003397465,0.00388129008933902,40.0,3.0,18.0,3.0,25.0,1.49199998378754,87.6526031494141,2.67000007629395
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,-0.0465999990701675,0.00217155995778739,19.0,3.0,11.0,1.0,13.0,1.69200003147125,2.88579988479614,1.67999994754791
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,-1.28090000152588,1.64070475101471,23.0,2.0,16.0,3.0,18.0,0.880999982357025,32.3368988037109,1.35000002384186
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,-0.990000009536743,0.980099976062775,16.0,0.0,8.0,0.0,8.0,-0.167999997735023,38.0554008483887,1.89999997615814
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,4.0327000617981,16.2626686096191,22.0,0.0,2.0,0.0,19.0,3.54999995231628,75.8010025024414,1.78999996185303
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0187999997287989,0.000353440002072603,12.0,0.0,8.0,0.0,8.0,-0.228000000119209,31.0287990570068,1.89999997615814
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,-0.164199993014336,0.0269616395235062,26.0,5.0,18.0,4.0,19.0,2.62199997901917,23.6989002227783,1.89999997615814
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,1.69379997253418,2.86895847320557,40.0,3.0,16.0,4.0,21.0,2.06800007820129,92.0556030273438,3.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.51180005073547,2.28553915023804,8.0,4.0,0.0,1.0,3.0,1.74000000953674,20.6555995941162,1.46000003814697
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,-1.31159996986389,1.72029459476471,22.0,13.0,3.0,6.0,12.0,-1.79100000858307,38.2419013977051,1.35000002384186
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.234099999070168,0.0548028089106083,18.0,11.0,9.0,5.0,10.0,0.737999975681305,30.2331008911133,0.910000026226044
+InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,3.9293999671936,15.4401845932007,36.0,0.0,18.0,0.0,23.0,6.29199981689453,94.1108016967773,3.66000008583069
+InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.546999990940094,0.299208998680115,24.0,2.0,9.0,2.0,16.0,2.81800007820129,27.4890995025635,1.78999996185303
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.154499992728233,0.023870250210166,19.0,2.0,10.0,1.0,11.0,1.76499998569489,12.6099996566772,1.78999996185303
+InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,-0.139400005340576,0.0194323603063822,40.0,7.0,10.0,4.0,22.0,-1.31099998950958,82.6871032714844,2.00999999046326
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,5.15250015258789,26.5482559204102,35.0,20.0,5.0,12.0,19.0,5.55000019073486,101.070198059082,1.24000000953674
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,1.86329996585846,3.47188687324524,31.0,11.0,6.0,7.0,17.0,2.32599997520447,61.6183013916016,2.00999999046326
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,-0.29679998755455,0.0880902409553528,13.0,5.0,2.0,2.0,4.0,-0.174999997019768,23.4435005187988,1.57000005245209
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.931100010871887,0.86694723367691,25.0,0.0,14.0,2.0,16.0,1.82599997520447,70.4521026611328,2.45000004768372
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,1.40190005302429,1.96532356739044,31.0,3.0,19.0,5.0,25.0,5.01800012588501,23.7744007110596,1.89999997615814
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.971199989318848,0.94322943687439,4.0,4.0,2.0,0.0,3.0,1.98599994182587,20.1837997436523,1.46000003814697
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.533599972724915,0.284728974103928,19.0,9.0,0.0,4.0,8.0,1.20200002193451,43.7966995239258,1.57000005245209
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,-1.46490001678467,2.14593195915222,16.0,7.0,3.0,3.0,6.0,1.92999994754791,25.7915000915527,1.57000005245209
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,1.90980005264282,3.64733600616455,12.0,5.0,2.0,1.0,4.0,1.24100005626678,24.7569999694824,1.78999996185303
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.451700001955032,0.204032883048058,9.0,4.0,0.0,1.0,3.0,0.603999972343445,20.5881004333496,1.46000003814697
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,2.4423999786377,5.96531772613525,23.0,3.0,3.0,2.0,20.0,1.2849999666214,71.7750015258789,1.35000002384186
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,-6.03840017318726,36.4622764587402,76.0,23.0,3.0,20.0,30.0,7.50799989700317,92.7425003051758,3.44000005722046
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.171200007200241,0.0293094404041767,23.0,0.0,14.0,0.0,16.0,1.21399998664856,63.2957000732422,2.55999994277954
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,-1.90499997138977,3.62902498245239,33.0,18.0,6.0,8.0,17.0,-3.41100001335144,57.6123008728027,1.24000000953674
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,2.74830007553101,7.5531530380249,16.0,2.0,7.0,1.0,13.0,3.94099998474121,61.1803016662598,1.57000005245209
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.61560010910034,13.0725631713867,12.0,0.0,6.0,0.0,12.0,4.27799987792969,59.2529983520508,1.46000003814697
+InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,-2.9818000793457,8.89113140106201,49.0,5.0,10.0,9.0,24.0,3.78900003433228,85.3385009765625,2.45000004768372
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,-0.309399992227554,0.0957283601164818,20.0,6.0,14.0,4.0,14.0,2.30399990081787,23.0333995819092,1.24000000953674
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,1.10889995098114,1.22965919971466,29.0,0.0,16.0,1.0,19.0,2.82200002670288,70.9686965942383,2.45000004768372
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.85589998960495,0.732564806938171,20.0,8.0,2.0,4.0,7.0,-0.155000001192093,37.9009017944336,1.89999997615814
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.30009999871254,0.0900600105524063,26.0,0.0,17.0,0.0,19.0,0.298000007867813,71.2730026245117,2.67000007629395
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,-1.01160001754761,1.02333450317383,33.0,4.0,17.0,3.0,20.0,-0.734000027179718,78.3058013916016,2.00999999046326
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.10530000180006,0.0110880900174379,12.0,6.0,5.0,2.0,5.0,0.694000005722046,21.1049995422363,1.67999994754791
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0221999995410442,0.000492840015795082,26.0,0.0,14.0,1.0,15.0,0.824000000953674,66.5709991455078,2.55999994277954
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.874100029468536,0.764050781726837,17.0,0.0,7.0,0.0,10.0,1.067999958992,39.8465003967285,2.23000001907349
+InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,-0.0195000004023314,0.000380250014131889,27.0,0.0,7.0,0.0,16.0,0.989000022411346,56.0433006286621,2.33999991416931
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,-0.188199996948242,0.0354192405939102,12.0,6.0,4.0,1.0,5.0,-0.869000017642975,21.3852005004883,1.24000000953674
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.383700013160706,0.147225692868233,18.0,5.0,2.0,4.0,8.0,0.272000014781952,30.919900894165,1.89999997615814
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,-1.81229996681213,3.28443121910095,20.0,8.0,4.0,4.0,7.0,-0.280000001192093,30.5121002197266,1.67999994754791
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,-0.774100005626678,0.599230825901031,16.0,0.0,3.0,0.0,7.0,-0.170000001788139,25.3111991882324,1.78999996185303
\ No newline at end of file
diff --git a/cv/data/csv/MOU_electronic_cpsa.csv b/cv/data/csv/MOU_electronic_cpsa.csv
index bea673c..7042d16 100644
--- a/cv/data/csv/MOU_electronic_cpsa.csv
+++ b/cv/data/csv/MOU_electronic_cpsa.csv
@@ -1,402 +1,402 @@
-SMILES,WNSA-1,WPSA-1,DPSA-2,PPSA-3,TPSA,WNSA-2,WPSA-2,WNSA-3,WPSA-3,DPSA-3,bpol,THSA,RNCG,FNSA-1,apol,RPSA,RNCS,FNSA-2,PNSA-1,RPCG,FNSA-3,PNSA-2,nHBAcc,RPCS,PNSA-3,RHSA,FPSA-1,nHBDon,FPSA-2,PPSA-1,FPSA-3,DPSA-1,PPSA-2
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,60.9271049499512,65.1835556030273,123.233283996582,10.4660749435425,0.0,-21.1428070068359,22.619873046875,-5.58998155593872,3.71671915054321,26.2071533203125,5.88603496551514,355.120635986328,0.377663969993591,0.483124136924744,12.5539646148682,0.0,24.2228965759277,-0.167652815580368,171.567352294922,0.187073335051537,-0.0443260036408901,-59.5369720458984,0.0,3.2416455745697,-15.74107837677,1.0,0.516875863075256,0.0,0.179365277290344,183.553283691406,0.0294718872755766,11.9859285354614,63.6963081359863
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,56.1249389648438,28.2427234649658,130.538787841797,4.93859386444092,0.0,-25.2236232757568,12.6928215026855,-8.33689212799072,1.43446946144104,33.6408615112305,8.46603488922119,290.461120605469,0.3819200694561,0.665242314338684,16.8939647674561,0.0,21.4370918273926,-0.298972636461258,193.227020263672,0.173232227563858,-0.0988162085413933,-86.8399276733398,0.0,0.0,-28.7022666931152,1.0,0.334757685661316,0.0,0.150446519255638,97.2340927124023,0.0170025993138552,-95.9929351806641,43.6988639831543
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,86.3976745605469,170.472137451172,670.355895996094,25.2741622924805,77.6955108642578,-114.274925231934,225.477035522461,-11.1329412460327,12.809534072876,47.2402839660645,17.3052768707275,429.127746582031,0.210286468267441,0.336348086595535,32.1947212219238,0.153299033641815,6.89330720901489,-0.444874852895737,170.469039916992,0.143205851316452,-0.0433407947421074,-225.472915649414,5.0,5.55351591110229,-21.966121673584,0.846700966358185,0.663651883602142,2.0,0.877787172794342,336.354217529297,0.0498678050935268,165.885192871094,444.882965087891
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,106.3623046875,181.894180297852,559.935668945312,18.0719013214111,29.4471454620361,-110.926773071289,189.70002746582,-12.7568426132202,9.70271778106689,41.8322982788086,19.1368980407715,507.448089599609,0.331758260726929,0.368984967470169,30.2991027832031,0.0548470988869667,5.1964545249939,-0.384819686412811,198.106262207031,0.101118057966232,-0.0442551821470261,-206.607849121094,0.0,0.59148496389389,-23.7603950500488,0.945152878761292,0.631015062332153,0.0,0.658094584941864,338.788970947266,0.0336600169539452,140.682693481445,353.327850341797
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,291.491943359375,105.797988891602,409.963989257812,8.52413368225098,0.0,-189.591339111328,68.8128128051758,-19.4126052856445,5.37284183502197,39.3226661682129,9.0712423324585,630.309387207031,0.194819450378418,0.733700811862946,21.7287578582764,0.0,8.69408702850342,-0.477211534976959,462.458526611328,0.202244848012924,-0.0488625653088093,-300.790924072266,0.0,1.36747050285339,-30.7985343933105,1.0,0.266299188137054,0.0,0.173205524682999,167.850875854492,0.0135237295180559,-294.607635498047,109.173072814941
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,52.1236839294434,86.9744491577148,410.270904541016,25.240629196167,113.003150939941,-57.3383483886719,95.6757278442383,-11.3010692596436,9.41371059417725,55.5417633056641,8.31244945526123,259.955474853516,0.312163054943085,0.374725967645645,19.3295516967773,0.30299112200737,9.45901298522949,-0.412215083837509,139.757278442383,0.199549213051796,-0.0812453031539917,-153.739166259766,4.0,4.86029577255249,-30.3011341094971,0.697008848190308,0.625274002552032,2.0,0.687828958034515,233.20133972168,0.0676767528057098,93.4440536499023,256.53173828125
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,74.9294357299805,146.993240356445,517.148254394531,24.297550201416,44.2375526428223,-82.2558288574219,161.365829467773,-8.61637020111084,11.446252822876,42.587963104248,13.9848976135254,426.849151611328,0.275504916906357,0.337637603282928,34.4151000976562,0.0939053297042847,5.73680257797241,-0.370650857686996,159.056579589844,0.113046564161777,-0.0388259999454021,-174.608688354492,2.0,3.37860989570618,-18.290412902832,0.906094670295715,0.662362396717072,2.0,0.727126359939575,312.030120849609,0.0515776611864567,152.973541259766,342.53955078125
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,,,7.24682807922363,,,,13.0711717605591,,,,,,,,1.0,,,,,0.0,,,,,
-InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,129.252014160156,249.536865234375,1068.80187988281,27.4993667602539,153.328414916992,-224.458435058594,433.344512939453,-25.9657859802246,16.9247131347656,69.688720703125,19.3636913299561,462.129852294922,0.198499113321304,0.341224431991577,39.0143089294434,0.249128863215446,3.85536623001099,-0.592568695545197,210.009384155273,0.140928372740746,-0.0685494989156723,-364.701293945312,6.0,0.345696538686752,-42.1893539428711,0.750871121883392,0.658775568008423,2.0,1.14402651786804,405.448883056641,0.0446811243891716,195.439483642578,704.1005859375
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,150.047149658203,236.916137695312,1106.77172851562,27.7982959747314,105.510726928711,-266.962890625,421.519622802734,-29.0279502868652,17.2923126220703,74.4622421264648,22.795726776123,516.552978515625,0.185648679733276,0.387755513191223,43.046272277832,0.169614017009735,4.42527198791504,-0.689892053604126,241.208648681641,0.155233219265938,-0.075014740228653,-429.156829833984,4.0,0.673698782920837,-46.663948059082,0.830385982990265,0.612244486808777,2.0,1.08930134773254,380.855072021484,0.0446872152388096,139.646438598633,677.614868164062
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,387.359252929688,640.273315429688,2101.85131835938,21.2962093353271,44.6088714599609,-803.150634765625,1327.54260253906,-27.8757266998291,21.5884380340576,48.7946014404297,47.289867401123,969.11328125,0.150228843092918,0.376943320035934,70.7861328125,0.0440050289034843,0.744432389736176,-0.781554281711578,382.115814208984,0.141805157065392,-0.0271261613816023,-792.278869628906,4.0,0.267574846744537,-27.4983901977539,0.955994963645935,0.623056650161743,0.0,1.29184567928314,631.606323242188,0.0210079345852137,249.490539550781,1309.57250976562
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,19.0161647796631,57.0938949584961,116.11385345459,11.107048034668,28.1086387634277,-8.00361061096191,24.0299396514893,-3.34959769248962,3.06421804428101,23.2485275268555,8.47524166107178,247.771881103516,0.838823616504669,0.249850869178772,11.8427581787109,0.101887002587318,23.5781898498535,-0.105158373713493,68.9289855957031,0.210752800107002,-0.0440099202096462,-29.0111484527588,1.0,6.21948623657227,-12.1414794921875,0.898113012313843,0.750149130821228,0.0,0.315726190805435,206.951538085938,0.0402603559195995,138.022537231445,87.1027069091797
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,582.480834960938,248.83935546875,681.381958007812,16.997673034668,0.0,-435.299438476562,185.96257019043,-25.8095016479492,15.4979276657104,45.3047790527344,13.118483543396,911.767639160156,0.0818469971418381,0.700669646263123,43.2015151977539,0.0,6.9909234046936,-0.523624300956726,638.847900390625,0.0842571407556534,-0.0310464035719633,-477.423675537109,0.0,0.803358376026154,-28.3071060180664,1.0,0.299330353736877,0.0,0.223695486783981,272.919708251953,0.0186425484716892,-365.928192138672,203.958297729492
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,18.7512359619141,43.4304084777832,102.360336303711,11.0377054214478,27.3318557739258,-7.69716024398804,17.8276672363281,-2.37163615226746,2.75238943099976,20.5485038757324,6.78603506088257,222.030624389648,0.643164932727814,0.301555812358856,13.2339649200439,0.109606929123402,17.5788917541504,-0.123785085976124,75.1967010498047,0.203332528471947,-0.0381404533982277,-30.8673553466797,1.0,5.73062038421631,-9.51079845428467,0.890393078327179,0.698444187641144,0.0,0.286703050136566,174.165771484375,0.0442636981606483,98.9690704345703,71.4929809570312
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,26.2622547149658,91.0195388793945,212.201141357422,14.2022075653076,18.3488655090332,-16.2728805541992,56.3984336853027,-2.85425996780396,4.8637490272522,22.5366821289062,11.3652772903442,324.115417480469,0.487739443778992,0.223924398422241,22.5147228240967,0.0535789132118225,8.94946479797363,-0.138750270009041,76.6861114501953,0.200294524431229,-0.0243367701768875,-47.5170135498047,1.0,4.26698112487793,-8.33447456359863,0.946421086788177,0.776075601577759,1.0,0.480879694223404,265.778167724609,0.0414706207811832,189.092071533203,164.684127807617
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,147.988204956055,289.211761474609,948.000183105469,22.7197227478027,6.88822841644287,-212.17561340332,414.652557373047,-13.7959136962891,15.0225305557251,43.5843391418457,28.3665542602539,654.32275390625,0.239826425909996,0.338490873575211,50.4314460754395,0.0104175945743918,1.05864751338959,-0.485305637121201,223.813888549805,0.0527256280183792,-0.0315551534295082,-320.889434814453,1.0,0.318364769220352,-20.864616394043,0.989582419395447,0.661509096622467,0.0,0.948427617549896,437.397094726562,0.0343607775866985,213.583206176758,627.110778808594
-InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,10.4074220657349,112.976997375488,219.674407958984,8.73460578918457,6.2938289642334,-6.50867319107056,70.6544189453125,-1.10651671886444,3.06812787055969,11.8847312927246,21.5937252044678,344.967346191406,0.588961839675903,0.0843495652079582,30.4042739868164,0.0179178044199944,3.70682525634766,-0.0527511760592461,29.6287288665771,0.106841154396534,-0.00896804314106703,-18.5294399261475,1.0,0.0,-3.15012526512146,0.982082188129425,0.915650427341461,0.0,0.572636485099792,321.632446289062,0.0248664133250713,292.003723144531,201.144958496094
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,19.6743583679199,113.948837280273,332.139312744141,12.9592657089233,51.6828498840332,-17.8763961791992,103.535499572754,-4.82118272781372,4.73719549179077,26.1482906341553,19.4073123931885,313.862213134766,0.429684996604919,0.147237598896027,24.5926876068115,0.141385704278946,12.6529970169067,-0.133782133460045,53.8219795227051,0.23135744035244,-0.0360804349184036,-48.9033966064453,2.0,4.59093618392944,-13.1890249252319,0.858614265918732,0.852762401103973,1.0,0.774831771850586,311.723083496094,0.0354518964886665,257.901123046875,283.235931396484
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,36.8401985168457,48.2243118286133,136.136383056641,16.4842586517334,53.796573638916,-17.1957836151123,22.5095100402832,-8.22898197174072,4.80776929855347,44.69873046875,4.65762090682983,237.861633300781,0.644758880138397,0.433085411787033,8.50237941741943,0.184450745582581,34.6858215332031,-0.202149912714958,126.312911987305,0.300661385059357,-0.0967381373047829,-58.9586791992188,1.0,14.9300680160522,-28.2144718170166,0.815549254417419,0.566914618015289,0.0,0.264616936445236,165.345291137695,0.0565190985798836,39.0323829650879,77.1777038574219
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,101.334762573242,13.3370780944824,208.103439331055,5.3768835067749,14.4978284835815,-62.2743682861328,8.19618129730225,-12.4742851257324,1.82078647613525,42.2141418457031,3.19320702552795,324.134490966797,0.225695297122002,0.883693516254425,15.0867929458618,0.042812891304493,15.020359992981,-0.543065905570984,299.247161865234,0.500237584114075,-0.108782470226288,-183.899658203125,0.0,0.283172369003296,-36.8372573852539,0.957187116146088,0.116306483745575,0.0,0.0714751034975052,39.3851318359375,0.0158782359212637,-259.862030029297,24.2037792205811
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,376.597015380859,510.625671386719,2201.80224609375,34.8815994262695,92.457389831543,-880.316528320312,1193.61608886719,-46.9401741027832,32.8558502197266,84.7158966064453,31.8037605285645,849.467590332031,0.168481737375259,0.424467295408249,54.5802383422852,0.0981579124927521,6.40075731277466,-0.992215991020203,399.816345214844,0.0937473028898239,-0.0529068671166897,-934.593017578125,6.0,0.271678596735001,-49.834300994873,0.90184211730957,0.575532734394073,4.0,1.34533977508545,542.108642578125,0.0370322465896606,142.292297363281,1267.20922851562
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,38.7468414306641,65.5066146850586,244.17692565918,20.6119689941406,110.17162322998,-29.3018932342529,49.5386924743652,-10.2614965438843,6.65525484085083,52.3928146362305,5.89924192428589,212.711410522461,0.45930016040802,0.371660023927689,10.5227575302124,0.341212183237076,23.1652946472168,-0.281064003705978,120.002708435059,0.289791762828827,-0.0984283536672592,-90.7507934570312,3.0,6.94929361343384,-31.7808456420898,0.658787846565247,0.628340005874634,2.0,0.475175559520721,202.880325317383,0.0638372600078583,82.8776092529297,153.426116943359
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,27.4113235473633,86.9303207397461,209.45686340332,12.9911231994629,17.7892684936523,-16.9794025421143,53.8472671508789,-2.81858849525452,4.39287567138672,21.3265819549561,11.3652772903442,320.355133056641,0.487908631563187,0.239731758832932,22.5147228240967,0.0526084937155247,8.67953777313232,-0.148497104644775,81.0639572143555,0.200358912348747,-0.0246505867689848,-50.2134628295898,1.0,4.74261426925659,-8.33545780181885,0.947391510009766,0.760268211364746,1.0,0.470933139324188,257.080444335938,0.0384188592433929,176.016494750977,159.243408203125
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,28.5515289306641,96.2717361450195,266.674377441406,10.7301111221313,25.4948921203613,-21.5507755279541,72.6661758422852,-3.78737950325012,3.79098439216614,21.4500198364258,16.787691116333,327.808471679688,0.474806219339371,0.228735640645027,21.1303081512451,0.0721614733338356,7.92385768890381,-0.172650307416916,80.8130722045898,0.165455833077431,-0.030341936275363,-60.997932434082,2.0,2.87327408790588,-10.7199077606201,0.927838504314423,0.771264374256134,1.0,0.582152545452118,272.490295410156,0.0303708147257566,191.677230834961,205.67643737793
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,50.8624725341797,129.297271728516,395.451049804688,15.7695827484131,49.9519271850586,-47.3872261047363,120.462867736816,-8.14198589324951,6.69343566894531,34.9519195556641,16.9504833221436,374.500366210938,0.338667839765549,0.282318741083145,27.2055168151855,0.117685616016388,8.54535961151123,-0.26302894949913,119.830833435059,0.170934543013573,-0.0451931469142437,-111.64323425293,0.0,0.999872922897339,-19.1823348999023,0.882314383983612,0.717681288719177,0.0,0.668644785881042,304.621459960938,0.0371527820825577,184.790618896484,283.807800292969
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,138.594055175781,106.49764251709,651.15234375,17.3517246246338,69.0453796386719,-182.290023803711,140.074249267578,-18.6388282775879,8.59027290344238,55.0008010864258,11.4884490966797,426.02197265625,0.228440493345261,0.565478384494781,38.1115493774414,0.139466643333435,4.0234203338623,-0.74376255273819,279.949890136719,0.148967191576958,-0.0760483890771866,-368.212585449219,3.0,1.26021587848663,-37.6490745544434,0.860533356666565,0.434521615505219,1.0,0.571517765522003,215.117477416992,0.0350492186844349,-64.8324127197266,282.939788818359
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,30.4544277191162,39.1535186767578,178.875122070312,20.6088771820068,58.463077545166,-20.6476669311523,26.545524597168,-6.05528831481934,5.43730545043945,43.5600776672363,5.99282789230347,205.370101928711,0.418331414461136,0.437513679265976,9.52717208862305,0.22159107029438,15.9924993515015,-0.296627998352051,115.430625915527,0.278585582971573,-0.0869913399219513,-78.2603073120117,2.0,9.90991687774658,-22.9512004852295,0.778408944606781,0.562486350536346,2.0,0.381357669830322,148.402557373047,0.0781132876873016,32.9719314575195,100.614807128906
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,47.0644454956055,52.8828048706055,164.532409667969,8.29984474182129,0.0,-24.4939594268799,27.5220317840576,-4.44521188735962,2.62394881248474,22.3605480194092,8.90844917297363,316.144348144531,0.243461221456528,0.470892876386642,19.6915512084961,0.0,11.1560001373291,-0.245068863034248,148.8701171875,0.24844266474247,-0.044475581496954,-77.4771347045898,0.0,0.750065922737122,-14.0607032775879,1.0,0.52910715341568,0.0,0.275365591049194,167.274230957031,0.0262533370405436,18.4041118621826,87.0552749633789
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,25.7241497039795,93.1354217529297,372.779235839844,15.3640756607056,77.4792175292969,-27.8147830963135,100.704650878906,-6.55060434341431,5.29692125320435,34.3645439147949,24.0248622894287,267.280944824219,0.265187621116638,0.216424733400345,18.1191368103027,0.224733680486679,2.43937420845032,-0.234013840556145,74.6146240234375,0.419031977653503,-0.0551121309399605,-80.6786499023438,4.0,1.20035588741302,-19.000467300415,0.775266349315643,0.783575296401978,0.0,0.847257375717163,270.145538330078,0.0445645302534103,195.530914306641,292.1005859375
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,44.3395195007324,100.327125549316,401.471618652344,18.6644248962402,66.3535079956055,-46.801700592041,105.898307800293,-8.55798244476318,7.09902667999268,41.164665222168,21.3476905822754,313.997192382812,0.25900411605835,0.306494414806366,25.6343097686768,0.174453496932983,6.1295747756958,-0.323514133691788,116.57536315918,0.316032499074936,-0.0591565668582916,-123.048812866211,4.0,0.815456986427307,-22.5002422332764,0.825546503067017,0.693505585193634,2.0,0.732016086578369,263.775329589844,0.0490716211497784,147.199951171875,278.422821044922
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,24.5345897674561,97.6355743408203,171.4638671875,11.8165235519409,0.0,-12.0356302261353,47.8958778381348,-1.85712027549744,4.13021183013916,17.1297397613525,13.118483543396,349.528503417969,0.208656489849091,0.200823083519936,22.0815162658691,0.0,4.65243339538574,-0.0985153019428253,70.1933898925781,0.116024285554886,-0.0152010945603251,-34.4339027404785,0.0,1.61188435554504,-5.31321573257446,1.0,0.799176931381226,0.0,0.392042338848114,279.335113525391,0.0338070392608643,209.141708374023,137.029968261719
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,235.382583618164,0.0,874.567199707031,0.0,0.0,-424.30712890625,0.0,-35.3205451965332,0.0,72.8014831542969,5.03999996185303,485.162445068359,0.0877137333154678,1.0,43.7599983215332,0.0,3.46251368522644,-1.80262756347656,485.162445068359,0.126115366816521,-0.150055900216103,-874.567199707031,0.0,0.0,-72.8014831542969,1.0,0.0,0.0,0.0,0.0,0.0,-485.162445068359,0.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,164.366775512695,203.153442382812,867.052856445312,20.163330078125,53.9467506408691,-235.081802368164,290.555541992188,-19.3461494445801,12.223705291748,52.0753211975098,17.0856914520264,552.287719726562,0.200345665216446,0.447231948375702,44.2943077087402,0.0889866128563881,9.52267456054688,-0.63964319229126,271.127410888672,0.143894895911217,-0.052639689296484,-387.773742675781,3.0,0.923161268234253,-31.9119930267334,0.91101336479187,0.552768051624298,1.0,0.790583789348602,335.107055664062,0.033259954303503,63.9796295166016,479.279144287109
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,264.531707763672,157.250335693359,1461.44543457031,24.1321125030518,115.020874023438,-595.273132324219,353.858917236328,-39.167552947998,15.6725397109985,84.4411468505859,25.929069519043,534.426635742188,0.152720645070076,0.627176284790039,46.8309288024902,0.177105739712715,3.54033875465393,-1.41132879257202,407.318054199219,0.185181498527527,-0.092862069606781,-916.583923339844,4.0,3.17392110824585,-60.3090362548828,0.822894275188446,0.372823715209961,1.0,0.838961601257324,242.129425048828,0.0371579118072987,-165.18864440918,544.861511230469
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,109.043678283691,119.022178649902,581.693054199219,18.9072380065918,51.8456153869629,-132.820236206055,144.974517822266,-12.4524526596069,9.02938556671143,44.9822616577148,14.1244487762451,425.716796875,0.244399026036263,0.478123635053635,29.7335510253906,0.108563013374805,0.518266439437866,-0.582376658916473,228.333877563477,0.193092212080956,-0.0546002462506294,-278.121215820312,2.0,1.48775994777679,-26.0750255584717,0.891436994075775,0.521876394748688,0.0,0.635669529438019,249.228530883789,0.0395911335945129,20.8946590423584,303.571868896484
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,38.518310546875,84.596923828125,203.67448425293,9.80260848999023,0.0,-22.358772277832,49.1060829162598,-5.12215089797974,3.43951773643494,24.4007129669189,11.9816560745239,350.877807617188,0.276108384132385,0.312863886356354,18.3783435821533,0.0,1.84597837924957,-0.181608498096466,109.776992797852,0.079826757311821,-0.0416045263409615,-63.7223892211914,2.0,1.96371567249298,-14.598105430603,1.0,0.687136113643646,0.0,0.398862779140472,241.100814819336,0.0279373861849308,131.323822021484,139.952087402344
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,162.625869750977,101.023124694824,735.795166015625,10.9871053695679,73.9585723876953,-233.041625976562,144.765365600586,-23.9276695251465,5.6415228843689,57.5872611999512,17.6948623657227,439.509033203125,0.194431900978088,0.616827189922333,37.9251365661621,0.144037470221519,4.73984336853027,-0.883908689022064,316.720794677734,0.188113421201706,-0.09075578302145,-453.858459472656,3.0,0.0,-46.600154876709,0.855962514877319,0.383172810077667,0.0,0.549083709716797,196.746826171875,0.0213978551328182,-119.973968505859,281.936676025391
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,51.70458984375,27.3401203155518,143.021636962891,5.25129413604736,0.0,-26.3023414611816,13.908034324646,-8.77112007141113,1.47639560699463,36.4487113952637,6.72603511810303,281.14892578125,0.336679548025131,0.654118299484253,15.1539649963379,0.0,22.1470375061035,-0.332752704620361,183.904647827148,0.192337721586227,-0.11096403002739,-93.5530624389648,0.0,0.0,-31.197416305542,1.0,0.345881730318069,0.0,0.175951480865479,97.244270324707,0.018677981570363,-86.6603775024414,49.4685668945312
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,29.274564743042,58.7481651306152,158.917510986328,15.9219560623169,51.2472305297852,-15.6806764602661,31.4679641723633,-4.07201719284058,4.72382545471191,29.6469497680664,5.23924207687378,245.439025878906,0.506360113620758,0.332579612731934,7.96075820922852,0.172732070088387,11.0509309768677,-0.178143486380577,98.6717987060547,0.261896342039108,-0.0462609715759754,-52.8527221679688,2.0,6.79019737243652,-13.7249946594238,0.827267944812775,0.667420387268066,2.0,0.35749813914299,198.014450073242,0.0536659732460976,99.342658996582,106.064788818359
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,119.89640045166,25.611234664917,374.909149169922,11.1807069778442,57.0122413635254,-117.839065551758,25.1717643737793,-17.4706840515137,4.26493215560913,56.9808692932129,3.19320702552795,324.4423828125,0.362385421991348,0.823987007141113,22.9287929534912,0.149460092186928,10.0623168945312,-0.809848010540009,314.313659667969,0.221260190010071,-0.12006713449955,-308.920257568359,0.0,6.47083139419556,-45.800163269043,0.850539922714233,0.176012992858887,1.0,0.172992751002312,67.1409759521484,0.0293107107281685,-247.17268371582,65.988883972168
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,81.6171722412109,103.262268066406,348.893249511719,10.9313344955444,68.2868194580078,-66.2261962890625,83.7895660400391,-9.19496440887451,4.7002124786377,32.316162109375,18.24289894104,361.689270019531,0.348448485136032,0.441461592912674,24.6571025848389,0.158815383911133,16.4927196502686,-0.358212858438492,189.817916870117,0.25725257396698,-0.0497349202632904,-154.022964477539,3.0,3.0419328212738,-21.3848266601562,0.841184616088867,0.558538436889648,0.0,0.453211903572083,240.158172607422,0.0254231207072735,50.3402442932129,194.87028503418
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,193.777252197266,228.363876342773,990.5458984375,9.51159286499023,0.0,-295.425903320312,348.155426025391,-24.5878105163574,6.17990875244141,47.3550720214844,25.5923118591309,649.723876953125,0.177592813968658,0.459034293889999,41.7276878356934,0.0,0.0,-0.699827313423157,298.245544433594,0.273385167121887,-0.0582454800605774,-454.694519042969,1.0,0.0,-37.8434791564941,1.0,0.540965735912323,0.0,0.824737071990967,351.478332519531,0.0146394381299615,53.2328071594238,535.851379394531
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,67.1884994506836,15.4190464019775,103.582420349121,8.87235546112061,21.6366729736328,-24.2142543792725,5.55691480636597,-8.07141876220703,2.55005049705505,36.9551315307617,2.35320711135864,265.778594970703,0.333333343267441,0.813345789909363,8.96679306030273,0.075280174612999,23.0551013946533,-0.29312402009964,233.768005371094,0.712559044361115,-0.0977080091834068,-84.2483215332031,0.0,15.4174060821533,-28.0827751159668,0.92471981048584,0.186654224991798,0.0,0.0672688558697701,53.6472778320312,0.0308694634586573,-180.120727539062,19.3340969085693
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,96.3971557617188,127.531181335449,336.660064697266,9.89863204956055,1.76714587211609,-68.5805969238281,90.7305297851562,-8.38236331939697,4.68413829803467,27.6124401092529,21.1248989105225,471.443511962891,0.370579421520233,0.430482149124146,32.4951019287109,0.00373437441885471,0.654867887496948,-0.306261360645294,203.708755493164,0.136465519666672,-0.0374332405626774,-144.926147460938,1.0,0.459207236766815,-17.7138080596924,0.996265649795532,0.569517850875854,0.0,0.405176639556885,269.501922607422,0.0209180228412151,65.7931671142578,191.733901977539
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,21.7470664978027,44.1177520751953,195.562652587891,27.1770706176758,102.025215148926,-16.5714244842529,33.618049621582,-5.78575420379639,6.97476148605347,49.7211875915527,3.7128279209137,154.616195678711,0.458762109279633,0.330177277326584,7.42917203903198,0.39753994345665,16.5664501190186,-0.25159752368927,84.7371673583984,0.287248551845551,-0.0878428667783737,-64.5703430175781,3.0,12.7662439346313,-22.544116973877,0.602460026741028,0.669822692871094,2.0,0.510409832000732,171.904251098633,0.105895102024078,87.1670913696289,130.992309570312
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,56.0646286010742,92.9317321777344,346.293518066406,14.1778011322021,69.0448913574219,-50.2973937988281,83.3720703125,-8.3533411026001,5.47263765335083,35.8185539245605,13.8060703277588,316.95556640625,0.346717715263367,0.37628185749054,24.111930847168,0.178872555494308,3.71267175674438,-0.337574630975723,145.244979858398,0.288289874792099,-0.056064061820507,-130.303970336914,2.0,2.38444423675537,-21.6407527923584,0.821127414703369,0.62371814250946,0.0,0.559557735919952,240.755493164062,0.0367300100624561,95.5105209350586,215.989547729492
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,50.5597991943359,154.267868041992,453.006469726562,12.6023998260498,42.815013885498,-50.6075668334961,154.413604736328,-7.73230409622192,5.70358037948608,29.687385559082,21.9833126068115,409.763885498047,0.301293849945068,0.246840685606003,29.3546886444092,0.0946023240685463,0.566313445568085,-0.247073888778687,111.714889526367,0.362270295619965,-0.0377502925693989,-111.820434570312,3.0,2.11908173561096,-17.0849857330322,0.905397653579712,0.753159284591675,0.0,0.753870844841003,340.864013671875,0.0278457514941692,229.149124145508,341.18603515625
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,42.6856422424316,104.567169189453,509.360565185547,16.8057270050049,132.765182495117,-56.659839630127,138.7998046875,-12.2886056900024,6.44895124435425,48.8293762207031,16.0564842224121,250.970153808594,0.261501520872116,0.289879977703094,23.167516708374,0.345981121063232,8.90693092346191,-0.384779334068298,111.237190246582,0.195351764559746,-0.083452433347702,-147.653427124023,5.0,1.17341792583466,-32.0236473083496,0.654018878936768,0.710120022296906,2.0,0.942595303058624,272.498138427734,0.0437950976192951,161.260955810547,361.707122802734
-InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,342.58984375,35.1701622009277,550.124145507812,4.40415191650391,0.0,-306.638854980469,31.4794445037842,-32.3679161071777,2.70688796043396,57.0672912597656,12.7032070159912,614.621826171875,0.110931016504765,0.906898140907288,49.2367935180664,0.0,7.6140513420105,-0.811729252338409,557.3994140625,0.107774540781975,-0.0856838077306747,-498.906555175781,0.0,0.630421698093414,-52.6631393432617,1.0,0.093101866543293,0.0,0.083331860601902,57.2224426269531,0.0071656284853816,-500.176971435547,51.2175827026367
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,184.402603149414,256.5166015625,1172.25427246094,29.6119174957275,75.60791015625,-325.543731689453,452.853576660156,-24.7879066467285,19.6628303527832,66.9421157836914,22.574104309082,588.409606933594,0.223086312413216,0.418223112821579,44.3478965759277,0.113864332437515,8.32275104522705,-0.738329648971558,277.707458496094,0.118845582008362,-0.0562187023460865,-490.263824462891,4.0,3.36525774002075,-37.3302001953125,0.886135637760162,0.581776916980743,3.0,1.02706694602966,386.310028076172,0.0445950888097286,108.602577209473,681.990417480469
-InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,149.041549682617,208.464416503906,1020.63848876953,24.5336990356445,102.976776123047,-254.412048339844,355.846099853516,-21.9220581054688,14.6691408157349,61.197681427002,22.4805183410645,494.941253662109,0.231047660112381,0.416892498731613,37.2034797668457,0.172225579619408,7.27745246887207,-0.71163022518158,249.267547607422,0.122897759079933,-0.0613194182515144,-425.496551513672,4.0,1.26693761348724,-36.6639862060547,0.827774405479431,0.583107471466064,3.0,0.995357096195221,348.650482177734,0.0410318747162819,99.382942199707,595.141967773438
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,80.8442077636719,45.6666069030762,200.966018676758,8.66000843048096,0.0,-45.6780662536621,25.8022480010986,-8.32882976531982,3.08022284507751,32.0764083862305,6.048828125,355.68359375,0.226421847939491,0.639030039310455,18.1111717224121,0.0,15.0231885910034,-0.361060559749603,227.292495727539,0.267208397388458,-0.0658349245786667,-128.423324584961,0.0,1.45377850532532,-23.4164009094238,1.0,0.360969990491867,0.0,0.203952893614769,128.391098022461,0.0243475064635277,-98.9013977050781,72.5427017211914
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,51.9216194152832,73.1329803466797,270.202667236328,19.0785083770752,39.1128273010254,-39.67236328125,55.8795700073242,-5.65915632247925,6.74674415588379,35.0815238952637,7.42565584182739,314.517761230469,0.34882789850235,0.415191620588303,18.0943431854248,0.110603630542755,8.30125427246094,-0.317240327596664,146.824462890625,0.192207485437393,-0.0452534854412079,-112.185890197754,2.0,4.32430791854858,-16.0030174255371,0.889396369457245,0.58480840921402,2.0,0.446841388940811,206.806137084961,0.0539503879845142,59.9816741943359,158.016784667969
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,125.443008422852,176.949478149414,335.553619384766,9.38893699645996,0.0,-76.5460662841797,107.975624084473,-8.80291557312012,5.16299772262573,25.3970832824707,21.295726776123,549.902221679688,0.266992032527924,0.414835065603256,29.0842742919922,0.0,1.21885240077972,-0.253134816884995,228.118728637695,0.0736788734793663,-0.0291108936071396,-139.199401855469,1.0,1.49138379096985,-16.0081462860107,1.0,0.585164964199066,0.0,0.357071131467819,321.783508300781,0.0170738287270069,93.6647872924805,196.354217529297
-InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,53.1281700134277,122.220916748047,549.15283203125,24.1564598083496,107.717651367188,-69.6732864379883,160.282836914062,-11.5093622207642,10.1154460906982,51.6417007446289,13.7784843444824,311.029388427734,0.298197209835052,0.302985161542892,27.6455154418945,0.257238000631332,9.18868827819824,-0.397340476512909,126.874137878418,0.167110800743103,-0.0656368583440781,-166.385147094727,4.0,3.53417253494263,-27.4852390289307,0.742761969566345,0.69701486825943,3.0,0.914078533649445,291.872894287109,0.0576874762773514,164.998764038086,382.767669677734
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,48.0649261474609,11.4634294509888,162.942230224609,15.6889667510986,46.9842834472656,-32.0996284484863,7.6557240486145,-8.02490711212158,3.82786202430725,48.5800399780273,4.81199979782104,197.000045776367,0.25,0.807429075241089,5.7480001449585,0.19257090985775,11.8549556732178,-0.539232552051544,197.000045776367,0.5,-0.134808138012886,-131.564300537109,0.0,18.4289093017578,-32.8910751342773,0.807429075241089,0.19257090985775,0.0,0.128606349229813,46.9842834472656,0.0643031746149063,-150.015762329102,31.3779335021973
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,39.9805335998535,69.9869537353516,274.081451416016,15.8795013427734,76.8942794799805,-33.044261932373,57.8448371887207,-7.20554876327515,5.26585674285889,37.6082611083984,10.6616563796997,254.719192504883,0.436047166585922,0.363566845655441,19.2583446502686,0.231879234313965,16.2056560516357,-0.300491183996201,120.563659667969,0.263501137495041,-0.0655243545770645,-99.6469268798828,0.0,5.6135048866272,-21.7287578582764,0.768120765686035,0.636433184146881,1.0,0.526017606258392,211.0498046875,0.047885574400425,90.4861450195312,174.434524536133
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,130.071929931641,79.6533660888672,544.9453125,14.9245204925537,96.8894271850586,-154.778671264648,94.7832641601562,-17.4393768310547,6.83479976654053,53.0052757263184,11.8088283538818,361.068328857422,0.229636758565903,0.620201408863068,30.6511726379395,0.211568489670753,7.62540006637573,-0.738006711006165,284.026062011719,0.277622014284134,-0.0831534266471863,-337.975891113281,3.0,0.0,-38.0807571411133,0.788431525230408,0.37979856133461,0.0,0.451940089464188,173.931686401367,0.0325892977416515,-110.094360351562,206.969451904297
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,190.038879394531,304.873840332031,1791.73193359375,24.2611255645752,131.61491394043,-484.006500244141,776.477478027344,-30.6732921600342,17.0677108764648,67.8620910644531,32.8717613220215,571.885437011719,0.153866082429886,0.38398465514183,52.9282379150391,0.187085792422295,4.77630519866943,-0.977963387966156,270.133331298828,0.11800279468298,-0.0619771778583527,-687.99755859375,7.0,0.0,-43.6009635925293,0.812914192676544,0.616015374660492,2.0,1.56891810894012,433.367004394531,0.0344863049685955,163.233673095703,1103.734375
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,34.6472511291504,57.805850982666,283.776519775391,14.9217748641968,114.704429626465,-32.335865020752,53.9495086669922,-8.0653829574585,4.5371298789978,41.4473152160645,9.56844902038574,189.356582641602,0.349160969257355,0.374754905700684,12.6515512466431,0.377241492271423,13.4438934326172,-0.349754273891449,113.948356628418,0.295053899288177,-0.0872375518083572,-106.346641540527,3.0,2.21769237518311,-26.5255393981934,0.622758507728577,0.625245094299316,2.0,0.583533763885498,190.112655639648,0.049074936658144,76.164306640625,177.429870605469
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,35.8482437133789,68.3764343261719,111.434829711914,16.9699287414551,62.7042274475098,-12.3738126754761,23.6016368865967,-6.58032274246216,5.47854566574097,37.3526382446289,3.93962097167969,260.134246826172,0.745722830295563,0.34395158290863,8.38037872314453,0.194227859377861,46.7599716186523,-0.118722483515739,111.040802001953,0.416630834341049,-0.0631359368562698,-38.3281860351562,1.0,28.2096347808838,-20.3827095031738,0.805772125720978,0.65604841709137,0.0,0.226449608802795,211.797668457031,0.0525647662580013,100.756866455078,73.1066436767578
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,63.5803642272949,10.6695623397827,153.781265258789,3.21209812164307,0.0,-35.8821449279785,6.02146291732788,-8.97053623199463,0.875259459018707,36.1329002380371,3.86641407012939,272.488403320312,0.25,0.85630202293396,13.5735864639282,0.0,13.8313856124878,-0.483261704444885,233.332366943359,0.354643374681473,-0.120815426111221,-131.683212280273,0.0,0.0,-32.9208030700684,1.0,0.143697962164879,0.0,0.0810972228646278,39.1560249328613,0.0117880180478096,-194.176345825195,22.0980529785156
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,18.4687366485596,53.2188339233398,140.18879699707,12.9885444641113,49.008846282959,-9.67004585266113,27.8648509979248,-3.42581915855408,3.47762250900269,25.7836093902588,8.74565601348877,218.73649597168,0.497684478759766,0.25762814283371,11.0543441772461,0.183042749762535,16.9300098419189,-0.134891539812088,68.9787368774414,0.268374055624008,-0.0477881878614426,-36.1165809631348,2.0,6.13884115219116,-12.7950649261475,0.816957235336304,0.74237185716629,2.0,0.388698488473892,198.7666015625,0.0485108159482479,129.787857055664,104.072212219238
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,166.15673828125,220.431167602539,1148.51220703125,33.8644638061523,194.545822143555,-306.923004150391,407.178161621094,-28.8740406036377,21.0556354522705,80.3035278320312,18.178897857666,427.216125488281,0.195106759667397,0.429803252220154,47.7431030273438,0.312894374132156,6.88440275192261,-0.79392808675766,267.235290527344,0.159760817885399,-0.0746894553303719,-493.63427734375,2.0,1.26108980178833,-46.4390640258789,0.687105596065521,0.570196747779846,2.0,1.05326151847839,354.526641845703,0.0544653236865997,87.2913360595703,654.8779296875
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,56.1888084411621,85.8287582397461,388.939117431641,24.185733795166,85.8530654907227,-57.9909782409668,88.5815811157227,-9.63551044464111,9.11444664001465,49.7541389465332,8.08565616607666,290.999114990234,0.332759171724319,0.395646899938583,20.656343460083,0.227816298604012,10.0262460708618,-0.408336639404297,149.100402832031,0.212690487504005,-0.0678473114967346,-153.882553100586,3.0,5.06744575500488,-25.5684070587158,0.77218371629715,0.604353129863739,2.0,0.623736798763275,227.75178527832,0.0641783028841019,78.6513900756836,235.056564331055
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,135.479904174805,185.233200073242,645.08056640625,21.5798740386963,85.7006988525391,-154.322937011719,210.996109008789,-13.9748506546021,12.2210140228271,46.2566719055176,15.8296909332275,480.614685058594,0.264260560274124,0.422433346509933,37.7723083496094,0.151330336928368,5.41107940673828,-0.481186866760254,239.230499267578,0.209171205759048,-0.0435743033885956,-272.503540039062,1.0,4.59490442276001,-24.6767978668213,0.848669648170471,0.577566683292389,1.0,0.65789669752121,327.084899902344,0.0381057523190975,87.8543930053711,372.577026367188
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,94.2080764770508,56.2939567565918,274.672912597656,13.7004470825195,20.2632732391357,-66.7010726928711,39.8571662902832,-12.4252595901489,5.31503248214722,45.7287788391113,4.97282791137695,367.682647705078,0.422529369592667,0.625958859920502,20.8671722412109,0.0522322095930576,8.56182765960693,-0.443190485239029,242.838180541992,0.175448760390282,-0.0825587511062622,-171.933944702148,1.0,5.62010192871094,-32.0283317565918,0.947767794132233,0.374041169881821,1.0,0.264828085899353,145.10774230957,0.035315353423357,-97.7304306030273,102.738983154297
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,28.6990814208984,105.291076660156,234.733505249023,13.8488893508911,17.6125545501709,-18.4037628173828,67.5196533203125,-2.90478372573853,5.06933975219727,21.78444480896,13.5516910552979,348.434112548828,0.471282511949539,0.214187979698181,25.6083087921143,0.0481155961751938,8.30048847198486,-0.137351602315903,78.4027938842773,0.19353649020195,-0.0216790828853846,-50.2770957946777,1.0,4.09304094314575,-7.93555593490601,0.951884388923645,0.785812020301819,1.0,0.503915011882782,287.643859863281,0.0378336720168591,209.241073608398,184.456405639648
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,178.828308105469,31.2087802886963,404.402709960938,7.72364330291748,0.0,-157.798309326172,27.5386638641357,-22.5342864990234,3.53973054885864,56.8931465148926,3.35599994659424,458.298034667969,0.143447697162628,0.851413011550903,24.1639995574951,0.0,6.01753997802734,-0.751287817955017,390.200897216797,0.203607723116875,-0.107287175953388,-344.313720703125,0.0,0.947671890258789,-49.1695022583008,1.0,0.148587003350258,0.0,0.131113335490227,68.0971298217773,0.0168528836220503,-322.103759765625,60.0889854431152
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,211.755645751953,502.363250732422,2287.03344726562,34.0553283691406,103.049629211426,-573.089233398438,1359.58117675781,-38.5906944274902,28.7786445617676,79.7217864990234,37.1105194091797,742.005920410156,0.123610183596611,0.296527147293091,50.9474792480469,0.121944211423397,1.4116313457489,-0.802512407302856,250.581924438477,0.10874131321907,-0.0540395900607109,-678.167541503906,10.0,0.38985350728035,-45.6664581298828,0.878055810928345,0.703472852706909,1.0,1.90385830402374,594.4736328125,0.0402995124459267,343.891693115234,1608.86596679688
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,100.780982971191,99.2431259155273,819.192321777344,22.6488056182861,159.458724975586,-184.596435546875,181.779586791992,-24.5801696777344,10.1294641494751,77.6084213256836,15.6984844207764,287.781829833984,0.212026298046112,0.503844201564789,27.8695163726807,0.356539040803909,6.39452600479126,-0.922870934009552,225.339553833008,0.114851489663124,-0.122886039316654,-412.745300292969,4.0,1.50158333778381,-54.9596176147461,0.643460929393768,0.496155798435211,4.0,0.908788442611694,221.901000976562,0.0506412163376808,-3.43855500221252,406.447021484375
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,127.062141418457,200.966888427734,590.259094238281,25.2892417907715,95.1233978271484,-130.949172973633,207.114776611328,-14.8602981567383,14.4841146469116,51.2353019714355,15.5316905975342,477.614807128906,0.337852209806442,0.387350291013718,36.9703102111816,0.166085302829742,12.200249671936,-0.399199932813644,221.850311279297,0.21260978281498,-0.0453017763793468,-228.63703918457,2.0,8.01923561096191,-25.9460582733154,0.833914697170258,0.61264967918396,1.0,0.631391584873199,350.887878417969,0.044154979288578,129.037582397461,361.6220703125
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,47.2676467895508,75.8322982788086,276.035797119141,8.64627265930176,6.97732162475586,-37.187801361084,59.6610260009766,-7.98553848266602,3.0335967540741,31.4064292907715,15.8744840621948,343.878692626953,0.471962869167328,0.383977800607681,23.7235164642334,0.0198865663260221,3.29303669929504,-0.302094370126724,134.720932006836,0.0953378081321716,-0.0648703649640083,-105.991622924805,1.0,0.179894730448723,-22.7601585388184,0.980113446712494,0.616022169589996,0.0,0.484655171632767,216.135101318359,0.0246433634310961,81.4141693115234,170.044189453125
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,27.0863189697266,113.965766906738,255.788543701172,19.0445785522461,78.4212799072266,-18.4476623535156,77.6185913085938,-5.68669033050537,7.15255403518677,34.1861114501953,13.118483543396,297.147735595703,0.580548107624054,0.192030608654022,19.3635158538818,0.208806574344635,19.5589542388916,-0.130786165595055,72.1207504272461,0.307953417301178,-0.0403162427246571,-49.1192321777344,1.0,13.7749977111816,-15.1415319442749,0.791193425655365,0.807969391345978,1.0,0.550283193588257,303.448272705078,0.0507085993885994,231.327514648438,206.669311523438
-InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,85.9581756591797,130.841766357422,736.385131835938,29.6750926971436,153.407531738281,-135.944808959961,206.929229736328,-19.0216808319092,13.8172521591187,70.5276565551758,11.7984838485718,312.210266113281,0.226853340864182,0.396486163139343,32.9255142211914,0.329470932483673,7.50067043304443,-0.627051830291748,184.61100769043,0.137753054499626,-0.0877384096384048,-291.966522216797,2.0,2.31600856781006,-40.8525657653809,0.670529067516327,0.603513836860657,4.0,0.954470872879028,281.006805419922,0.0637327283620834,96.3957748413086,444.418609619141
-InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,73.5992813110352,172.689010620117,728.813781738281,20.4988136291504,105.563339233398,-108.085708618164,253.605941772461,-13.7952327728271,10.1730365753174,48.2964057922363,22.1185188293457,390.711090087891,0.267105460166931,0.298833847045898,35.9614791870117,0.21271163225174,6.1007022857666,-0.438858479261398,148.303588867188,0.143079861998558,-0.0560125410556793,-217.794235229492,3.0,3.18104553222656,-27.7975902557373,0.78728836774826,0.701166152954102,2.0,1.02971172332764,347.970825195312,0.0413054004311562,199.667221069336,511.019561767578
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,91.0679626464844,174.552978515625,741.677490234375,29.9690074920654,102.040046691895,-131.053771972656,251.195129394531,-17.2393321990967,15.4455547332764,63.4184837341309,14.1476907730103,413.344207763672,0.215298101305962,0.342849314212799,33.890308380127,0.197988286614418,3.04732847213745,-0.493386447429657,176.699142456055,0.0862710773944855,-0.0649020075798035,-254.283615112305,3.0,1.49625849723816,-33.4494743347168,0.802011728286743,0.657150685787201,3.0,0.945690214633942,338.685119628906,0.0581488572061062,161.985977172852,487.393859863281
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,,,,,,,,,,9.88482761383057,,,,34.1111717224121,,,,,,,,0.0,,,,,0.0,,,,,
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,501.824401855469,98.648193359375,1405.78125,23.2145252227783,95.7176208496094,-910.380432128906,178.961776733398,-86.6735763549805,17.9889755249023,135.06559753418,5.15799999237061,679.18408203125,0.161628842353821,0.835715770721436,40.2019996643066,0.123522274196148,15.2267436981201,-1.5161064863205,647.597534179688,0.125341817736626,-0.14434227347374,-1174.83349609375,1.0,0.189207881689072,-111.851066589355,0.876477718353271,0.164284244179726,0.0,0.298034846782684,127.304138183594,0.029958026483655,-520.293395996094,230.947708129883
-InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,201.866638183594,495.156066894531,2172.939453125,32.958065032959,168.387191772461,-525.398315429688,1288.74279785156,-34.8679504394531,27.5159912109375,74.7221450805664,42.9170379638672,666.491638183594,0.132708176970482,0.289612710475922,73.2429656982422,0.201690569519997,0.767213761806488,-0.753775060176849,241.791519165039,0.101643837988377,-0.0500241219997406,-629.310852050781,4.0,0.882251024246216,-41.7640838623047,0.798309445381165,0.710387289524078,2.0,1.84892523288727,593.087341308594,0.0394764617085457,351.295806884766,1543.62854003906
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,33.7570495605469,72.3475570678711,194.564376831055,13.335412979126,30.4832668304443,-20.1632556915283,43.2135620117188,-4.25249719619751,4.34383773803711,26.3904151916504,9.17886257171631,295.253753662109,0.505981922149658,0.318148761987686,19.4211368560791,0.0935824438929558,15.4239826202393,-0.190031871199608,103.632827758789,0.207780539989471,-0.0400783494114876,-61.9004135131836,1.0,3.30030941963196,-13.0550022125244,0.906417548656464,0.681851208209991,1.0,0.407273203134537,222.104187011719,0.0409392006695271,118.47135925293,132.663955688477
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,101.078536987305,68.366813659668,488.248382568359,16.9727573394775,115.568702697754,-119.89054107666,81.0907516479492,-18.5030994415283,6.98662185668945,61.9227561950684,6.60403490066528,296.068695068359,0.276223540306091,0.596525847911835,22.7179641723633,0.280753642320633,8.89704895019531,-0.707546949386597,245.552368164062,0.24678273499012,-0.109198041260242,-291.252777099609,3.0,0.791620433330536,-44.9499969482422,0.719246327877045,0.403474122285843,2.0,0.478565812110901,166.085037231445,0.0412323027849197,-79.4673233032227,196.995590209961
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,48.9898719787598,62.6287117004395,298.327087402344,22.2126350402832,146.625411987305,-43.7452354431152,55.9239616394043,-11.0590162277222,7.42110061645508,55.3141746520996,6.559241771698,187.46826171875,0.400645881891251,0.438904255628586,16.164758682251,0.438875168561935,13.246940612793,-0.391917139291763,146.635131835938,0.244030743837357,-0.0990786254405975,-130.937026977539,0.0,9.45810222625732,-33.1015434265137,0.561124861240387,0.561095714569092,2.0,0.501027345657349,187.458541870117,0.0664862468838692,40.8234024047852,167.390060424805
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,54.7499504089355,61.3557662963867,324.167663574219,17.1074447631836,39.024471282959,-52.086669921875,58.371150970459,-8.05662155151367,5.82923984527588,40.7517280578613,7.58844900131226,301.718414306641,0.317841172218323,0.471552580595016,20.1315517425537,0.114527620375156,6.19711112976074,-0.448614180088043,160.678192138672,0.152903541922569,-0.0693903937935829,-152.862091064453,2.0,0.855932593345642,-23.6442832946777,0.885472357273102,0.528447449207306,2.0,0.502741396427155,180.064697265625,0.0502063147723675,19.3865146636963,171.305557250977
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,64.067024230957,93.813720703125,506.891387939453,28.5124835968018,111.241477966309,-81.7306365966797,119.678657531738,-10.5563077926636,11.3292102813721,55.0797882080078,9.83886337280273,286.100616455078,0.262751519680023,0.405793756246567,22.4231376647949,0.279963999986649,8.68760585784912,-0.517673194408417,161.238952636719,0.173533409833908,-0.0668625459074974,-205.693359375,4.0,2.45036888122559,-26.5673027038574,0.720036029815674,0.594206213951111,4.0,0.758032023906708,236.103149414062,0.0717580243945122,74.8642120361328,301.198028564453
-InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,50.1668090820312,154.785568237305,550.716613769531,23.0469608306885,59.7589836120605,-61.0264549255371,188.292114257812,-9.43399047851562,10.4337434768677,43.8855819702148,14.3236560821533,392.957672119141,0.221707463264465,0.244773000478745,23.2963447570801,0.132000848650932,2.22667002677917,-0.297759205102921,110.81282043457,0.12629446387291,-0.046030156314373,-134.800552368164,5.0,0.786414563655853,-20.8386192321777,0.867999136447906,0.755226969718933,2.0,0.918711543083191,341.903839111328,0.0509081371128559,231.091033935547,415.916046142578
-InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,149.681884765625,194.141723632812,1271.43054199219,27.0608062744141,151.953338623047,-324.559295654297,420.962768554688,-25.0849208831787,15.8675031661987,69.8412094116211,21.5064830780029,434.411407470703,0.155796647071838,0.435344994068146,44.2735176086426,0.259144753217697,0.0,-0.943970382213593,255.270950317383,0.126748040318489,-0.072958692908287,-553.510925292969,4.0,0.498256832361221,-42.780403137207,0.740855276584625,0.564655005931854,1.0,1.22435677051544,331.093780517578,0.0461501255631447,75.8228378295898,717.919677734375
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,29.3668174743652,72.9474487304688,163.804748535156,12.6721038818359,56.3447685241699,-15.038872718811,37.3566970825195,-3.95961165428162,4.05337524414062,25.0510730743408,9.83886337280273,263.521240234375,0.520833790302277,0.287025660276413,14.9431371688843,0.176151156425476,14.1949462890625,-0.146987065672874,91.8097457885742,0.483215779066086,-0.0387004837393761,-47.0161628723145,0.0,14.0569858551025,-12.3789701461792,0.823848843574524,0.712974369525909,1.0,0.365117222070694,228.056259155273,0.0396169126033783,136.246505737305,116.788581848145
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,52.2035140991211,102.901023864746,475.73388671875,20.0975227355957,77.852294921875,-63.0596542358398,124.300117492676,-8.68087387084961,7.91507053375244,42.139533996582,13.941276550293,315.980834960938,0.285560727119446,0.336569875478745,25.8787231445312,0.19767838716507,3.50508379936218,-0.406562298536301,132.552368164062,0.18167807161808,-0.0559678934514523,-160.117691040039,2.0,4.04320526123047,-22.0420112609863,0.80232161283493,0.663430094718933,2.0,0.801395773887634,261.28076171875,0.0510305538773537,128.728393554688,315.6162109375
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,27.0117530822754,114.419914245605,369.858245849609,14.5325727462769,59.5921020507812,-26.565299987793,112.528778076172,-6.11405420303345,5.46532297134399,30.7901554107666,19.0656909942627,316.481903076172,0.320646792650223,0.190988004207611,25.4523086547852,0.158458441495895,4.32840538024902,-0.187831342220306,71.8256301879883,0.294728338718414,-0.0432297401130199,-70.6384887695312,3.0,1.05664420127869,-16.2575817108154,0.841541588306427,0.809011995792389,0.0,0.795640587806702,304.248382568359,0.0386428534984589,232.422760009766,299.219757080078
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,47.4889984130859,96.0402755737305,308.762908935547,15.7253284454346,51.3944931030273,-38.7032890319824,78.272331237793,-8.23965358734131,5.95758104324341,37.4743003845215,14.5320701599121,327.458099365234,0.359598189592361,0.330866277217865,25.8479309082031,0.135658293962479,11.6501455307007,-0.269654333591461,125.349548339844,0.230515018105507,-0.0574074797332287,-102.159233093262,2.0,5.40033292770386,-21.7489719390869,0.864341735839844,0.669133722782135,1.0,0.545340538024902,253.503036499023,0.0415077768266201,128.15348815918,206.603668212891
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,109.337020874023,111.393997192383,399.338653564453,15.9061393737793,8.80627727508545,-92.9344940185547,94.6828842163086,-7.87028837203979,7.47302532196045,32.6578407287598,12.55006980896,461.013916015625,0.30444672703743,0.495340555906296,30.7899303436279,0.0187439303845167,2.68104219436646,-0.4210304915905,232.720993041992,0.157541796565056,-0.0356555618345737,-197.808639526367,1.0,2.15033602714539,-16.7517032623291,0.981256067752838,0.504659473896027,1.0,0.428951412439346,237.099197387695,0.0338557995855808,4.37821006774902,201.530029296875
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,46.8844795227051,62.9867515563965,274.092742919922,17.769947052002,33.4874153137207,-38.7690048217773,52.0840492248535,-6.83293056488037,5.89017391204834,38.3840751647949,6.75244903564453,297.980895996094,0.364190459251404,0.426722079515457,19.607551574707,0.101027503609657,4.75174856185913,-0.352858573198318,141.444839477539,0.150138646364212,-0.0621903538703918,-116.961433410645,2.0,2.68034934997559,-20.6141300201416,0.898972511291504,0.57327789068222,2.0,0.474046289920807,190.023452758789,0.0536097921431065,48.5786094665527,157.131317138672
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,38.6772117614746,100.185256958008,178.064636230469,8.27704238891602,0.0,-18.4816341400146,47.8728218078613,-4.31783533096313,3.0843780040741,19.8641128540039,13.2812767028809,372.642547607422,0.265893131494522,0.278528928756714,20.5987224578857,0.0,10.6012678146362,-0.13309308886528,103.791725158691,0.208365708589554,-0.031094329431653,-49.5961494445801,0.0,0.471803069114685,-11.5870695114136,1.0,0.721471071243286,0.0,0.34474989771843,268.850830078125,0.0222117472440004,165.059097290039,128.468475341797
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,34.5780906677246,94.9977493286133,274.660095214844,23.6864261627197,140.524520874023,-26.3836307525635,72.4847793579102,-13.2256078720093,8.52631855010986,60.4276504516602,8.47524166107178,219.441909790039,0.515052974224091,0.266856014728546,10.8847579956055,0.390382289886475,26.8426666259766,-0.203615352511406,96.059211730957,0.275024473667145,-0.102068468928337,-73.2946929931641,2.0,12.2290506362915,-36.7412261962891,0.609617710113525,0.733143985271454,1.0,0.55940043926239,263.9072265625,0.0658017620444298,167.848022460938,201.365386962891
-InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,86.3067855834961,369.798248291016,1523.41235351562,22.0756244659424,88.6403121948242,-194.683883666992,834.161010742188,-17.655294418335,14.9088935852051,48.217845916748,45.1034507751465,586.715148925781,0.173713371157646,0.189225688576698,70.2545471191406,0.131249859929085,5.23904180526733,-0.426840007305145,127.794609069824,0.117290712893009,-0.0387088358402252,-288.268737792969,5.0,0.0,-26.1422233581543,0.868750154972076,0.810774326324463,1.0,1.8288791179657,547.560852050781,0.0326874144375324,419.766265869141,1235.1435546875
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,69.8502731323242,57.3538246154785,499.305786132812,22.5777168273926,154.702392578125,-97.7876739501953,80.2931365966797,-15.3229150772095,8.05249691009521,65.5403442382812,7.86482810974121,201.954437255859,0.212510630488396,0.549119651317596,17.6551723480225,0.43375700712204,3.968177318573,-0.768746316432953,195.847274780273,0.140734255313873,-0.120459288358688,-274.178619384766,2.0,3.99658989906311,-42.9626274108887,0.56624299287796,0.450880348682404,2.0,0.631215035915375,160.809555053711,0.0633037537336349,-35.0377235412598,225.127151489258
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,94.909065246582,60.8918228149414,256.730163574219,7.61213064193726,0.0,-61.7304763793945,39.6050796508789,-9.66379737854004,3.00463151931763,32.0950317382812,9.0712423324585,394.716217041016,0.194819450378418,0.609168946743011,21.7287578582764,0.0,8.66079711914062,-0.396213889122009,240.448867797852,0.202244848012924,-0.0620265901088715,-156.392044067383,0.0,0.604231178760529,-24.4829006195068,1.0,0.390831053256989,0.0,0.254203170537949,154.267349243164,0.0192850716412067,-86.181510925293,100.338119506836
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,46.818000793457,82.9270706176758,129.343994140625,10.8503665924072,0.0,-16.8117809295654,29.778112411499,-3.69455432891846,3.90831732749939,21.1072788238525,8.74565601348877,360.201446533203,0.274197518825531,0.360846072435379,14.1343441009521,0.0,6.08793878555298,-0.129575490951538,129.977279663086,0.171055272221565,-0.0284754894673824,-46.6732749938965,0.0,4.66200256347656,-10.2569122314453,1.0,0.639153897762299,0.0,0.229512482881546,230.224151611328,0.0301230512559414,100.246879577637,82.6707229614258
-InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,19.8569068908691,68.0641632080078,128.72688293457,10.9083366394043,28.5688591003418,-8.62053871154785,29.5488967895508,-2.7417848110199,3.23448395729065,20.1550388336182,8.97244930267334,267.946014404297,0.607515275478363,0.225849255919456,16.3275508880615,0.0963488221168518,17.3560161590576,-0.0980486050248146,66.967658996582,0.192901566624641,-0.0311846174299717,-29.0728702545166,1.0,4.28444719314575,-9.24670314788818,0.903651177883148,0.774150729179382,0.0,0.336084365844727,229.547210693359,0.036788497120142,162.579544067383,99.6540145874023
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,15.0968236923218,80.610466003418,197.212600708008,13.6868495941162,23.7975635528564,-9.62382507324219,51.387035369873,-2.49385213851929,4.23424530029297,21.7480220794678,8.10603523254395,285.568389892578,0.471505552530289,0.157739534974098,12.5739650726318,0.076923668384552,4.8187837600708,-0.100554779171944,48.799243927002,0.193905726075172,-0.0260570757091045,-31.1082248687744,2.0,4.43972778320312,-8.06117248535156,0.923076331615448,0.842260479927063,0.0,0.536918759346008,260.566711425781,0.0442416183650494,211.767456054688,166.104370117188
-InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,62.5564155578613,294.656921386719,814.350219726562,24.2237358093262,53.0907897949219,-85.2352523803711,401.480102539062,-10.4112129211426,14.477879524231,41.6433067321777,24.3049335479736,544.582458496094,0.233708947896957,0.175123408436775,40.0130653381348,0.0888291150331497,3.51424407958984,-0.238611608743668,104.666580200195,0.198366895318031,-0.0291456431150436,-142.611785888672,3.0,0.823465049266815,-17.4195709228516,0.911170899868011,0.824876606464386,1.0,1.12392246723175,493.006713867188,0.0405300632119179,388.340118408203,671.738464355469
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,95.4725799560547,96.1645965576172,551.095275878906,18.0155048370361,72.1266250610352,-120.18920135498,121.060371398926,-14.7605724334717,7.88653659820557,51.7336235046387,22.6784496307373,365.63720703125,0.227560520172119,0.498194456100464,22.9055519104004,0.164761498570442,2.9875864982605,-0.627170622348785,218.091506958008,0.363705605268478,-0.0770235359668732,-274.552612304688,4.0,0.7212935090065,-33.7181205749512,0.835238516330719,0.501805543899536,0.0,0.631716549396515,219.672317504883,0.0411534793674946,1.58080196380615,276.542663574219
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,140.213897705078,245.421127319336,750.93701171875,37.5225830078125,86.4698257446289,-169.553329467773,296.774932861328,-19.2076282501221,23.3013439178467,68.4529800415039,19.4472770690918,534.525390625,0.324988603591919,0.363592207431793,25.6507225036621,0.139243960380554,11.9578561782837,-0.439673066139221,225.789016723633,0.173536017537117,-0.0498077906668186,-273.034851074219,3.0,5.80836486816406,-30.9303970336914,0.860756039619446,0.636407792568207,1.0,0.769574642181396,395.206176757812,0.0604233071208,169.417144775391,477.902160644531
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,33.2185211181641,72.5246963500977,469.569549560547,21.1354312896729,156.507553100586,-47.96826171875,104.727226257324,-11.5661087036133,6.87285852432251,56.7035598754883,13.8060703277588,168.674270629883,0.272417098283768,0.314143270254135,20.4359302520752,0.481292456388474,3.60753035545349,-0.453629642724991,102.153686523438,0.146140590310097,-0.109379194676876,-147.512115478516,4.0,2.60897397994995,-35.5681266784668,0.518707573413849,0.685856699943542,2.0,0.990391850471497,223.028137207031,0.0649957358837128,120.874458312988,322.057434082031
-InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,31.4945583343506,52.4847373962402,90.4100723266602,10.2747249603271,58.2677574157715,-9.82576179504395,16.3743381500244,-5.24788236618042,2.97753119468689,28.3838710784912,5.33082818984985,231.524063110352,0.971684873104095,0.375027656555176,6.98917198181152,0.201067641377449,56.6179008483887,-0.117002196609974,108.679946899414,0.373753756284714,-0.0624901913106441,-33.9062805175781,1.0,11.1781024932861,-18.1091461181641,0.798932373523712,0.624972343444824,0.0,0.194980651140213,181.111862182617,0.0354555398225784,72.4319229125977,56.5037956237793
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,96.7879486083984,52.2265167236328,241.092651367188,10.4838199615479,9.43459510803223,-60.4492683410645,32.6182632446289,-9.44570159912109,4.04700517654419,34.9530334472656,6.72603511810303,376.589324951172,0.178326770663261,0.649520516395569,22.1939659118652,0.0244404431432486,9.68077564239502,-0.405660420656204,250.730438232422,0.469980090856552,-0.06338781863451,-156.594619750977,0.0,4.43407201766968,-24.4692134857178,0.975559532642365,0.350479513406754,0.0,0.218893259763718,135.293472290039,0.027158472687006,-115.436973571777,84.4980392456055
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,19.4999122619629,43.6451835632324,158.688949584961,18.197452545166,91.9878158569336,-12.3142938613892,27.5621566772461,-5.43168306350708,4.57278108596802,39.812915802002,5.46603488922119,159.299072265625,0.552041709423065,0.308811187744141,8.75596523284912,0.3660669028759,18.142635345459,-0.195015832781792,77.6002044677734,0.346942931413651,-0.0860190764069557,-49.0049209594727,2.0,8.03581714630127,-21.6154651641846,0.633933067321777,0.691188812255859,2.0,0.436489254236221,173.686676025391,0.0724170431494713,96.0864791870117,109.684020996094
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,44.8648223876953,117.207260131836,371.550109863281,31.0632076263428,155.001068115234,-41.406566619873,108.172729492188,-14.3473615646362,12.5054817199707,66.7015838623047,7.42565584182739,247.580703735352,0.427302539348602,0.276820182800293,11.8563442230225,0.385017603635788,19.945140838623,-0.255482405424118,111.442756652832,0.227306678891182,-0.0885245725512505,-102.852561950684,3.0,9.90109539031982,-35.6383781433105,0.614982426166534,0.723179817199707,3.0,0.667435944080353,291.139007568359,0.0771599933505058,179.696258544922,268.697540283203
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,52.5252571105957,97.6129608154297,224.772659301758,18.6388072967529,58.9797286987305,-30.4695510864258,56.6246223449707,-8.23304843902588,7.2221040725708,39.886661529541,9.70365619659424,328.497009277344,0.513765335083008,0.349846035242081,16.6963443756104,0.152214884757996,30.3017425537109,-0.202943339943886,135.557189941406,0.245679840445518,-0.0548364594578743,-78.6358184814453,1.0,12.3466272354126,-21.2478523254395,0.847785115242004,0.650153994560242,0.0,0.377149969339371,251.919540405273,0.0481030382215977,116.362342834473,146.136840820312
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,653.496276855469,1197.67517089844,4678.77978515625,45.9669990539551,106.327903747559,-2247.25512695312,4118.587890625,-82.8178939819336,62.5416679382324,106.836654663086,65.89990234375,1254.24975585938,0.0869698524475098,0.353017687797546,111.224098205566,0.0781490951776505,0.414958745241165,-1.21396386623383,480.307952880859,0.0857325345277786,-0.0447380989789963,-1651.69201660156,9.0,0.0517126470804214,-60.8696556091309,0.921850919723511,0.646982312202454,2.0,2.22485494613647,880.269653320312,0.0337849147617817,399.961669921875,3027.08764648438
-InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,121.542037963867,54.3841400146484,288.341888427734,15.6625595092773,67.3592529296875,-83.5543441772461,37.3864974975586,-14.1632614135742,6.56943416595459,49.4299926757812,7.14962100982666,352.076293945312,0.518916308879852,0.690869569778442,22.512378692627,0.160595014691353,14.4973621368408,-0.474939793348312,289.775238037109,0.316302448511124,-0.0805068463087082,-199.206634521484,0.0,12.4691133499146,-33.7674331665039,0.839405000209808,0.30913046002388,1.0,0.212512403726578,129.660308837891,0.0373419933021069,-160.114944458008,89.1352615356445
-InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,149.691757202148,257.029602050781,1013.02410888672,18.4199485778809,150.139389038086,-237.776626586914,408.276550292969,-22.7521667480469,11.7472686767578,54.0957946777344,30.1849327087402,487.607696533203,0.206293284893036,0.368044972419739,42.7570686340332,0.235421523451805,5.4461236000061,-0.584617972373962,234.719604492188,0.182953238487244,-0.0559404268860817,-372.838409423828,5.0,0.724957704544067,-35.6758460998535,0.764578461647034,0.631955027580261,1.0,1.00382375717163,403.027496337891,0.0288828406482935,168.307876586914,640.185668945312
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,10.1059865951538,40.8078651428223,92.3312377929688,8.18961048126221,37.6490592956543,-4.13532257080078,16.6983890533447,-3.22523045539856,1.8479118347168,22.483247756958,8.47524166107178,187.991928100586,0.910916030406952,0.198491886258125,10.0827579498291,0.166853815317154,34.2951316833496,-0.0812219530344009,44.7879028320312,0.192297324538231,-0.0633468180894852,-18.3270015716553,1.0,0.507989287376404,-14.2936382293701,0.833146154880524,0.801508128643036,0.0,0.327973395586014,180.853073120117,0.036294873803854,136.065170288086,74.0042343139648
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,42.4256324768066,126.922790527344,315.575958251953,16.4732685089111,18.9384441375732,-32.5343132019043,97.3313903808594,-5.01017951965332,6.77907371520996,28.6480922698975,15.0344839096069,392.581207275391,0.454656660556793,0.250522762537003,26.4035167694092,0.0460207536816597,8.61048984527588,-0.192114666104317,103.095039367676,0.0980195105075836,-0.0295850392431021,-79.0589599609375,0.0,0.554864645004272,-12.1748247146606,0.953979253768921,0.74947726726532,0.0,0.574740469455719,308.424621582031,0.0400303304195404,205.329574584961,236.516998291016
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,64.2654571533203,141.950042724609,391.546661376953,18.880277633667,16.2282886505127,-55.4115715026855,122.393508911133,-7.01371049880981,8.57371425628662,34.325252532959,13.118483543396,437.881256103516,0.293639183044434,0.311642229557037,20.7615165710449,0.035736508667469,2.89720988273621,-0.268707126379013,141.519714355469,0.163795292377472,-0.0340115614235401,-122.022476196289,2.0,2.62340474128723,-15.444974899292,0.964263498783112,0.688357770442963,2.0,0.593522369861603,312.58984375,0.0415764786303043,171.070129394531,269.524169921875
-InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,594.645080566406,503.499267578125,4479.255859375,41.0129585266113,401.404052734375,-2541.7568359375,2152.16235351562,-120.680923461914,42.978458404541,156.174880981445,27.8825531005859,646.519775390625,0.0916309207677841,0.5414999127388,77.0934448242188,0.383046984672546,3.4341607093811,-2.31459259986877,567.45068359375,0.0510170608758926,-0.109895318746567,-2425.51684570312,8.0,0.399525076150894,-115.161926269531,0.616953015327454,0.4585000872612,8.0,1.95981729030609,480.47314453125,0.0391373485326767,-86.9775238037109,2053.7392578125
-InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,153.58056640625,173.91731262207,1375.7099609375,30.5354518890381,265.942810058594,-369.197631835938,418.085845947266,-36.6703147888184,17.4746551513672,94.6136627197266,18.3141040802002,306.331481933594,0.144395083189011,0.468951344490051,38.4318962097168,0.464712113142014,3.91482186317444,-1.12732839584351,268.368804931641,0.120889738202095,-0.111971154808998,-645.141052246094,8.0,1.11773490905762,-64.0782165527344,0.535287857055664,0.531048655509949,5.0,1.27660620212555,303.905487060547,0.0533580705523491,35.5366973876953,730.568969726562
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,375.41064453125,462.811706542969,1474.92810058594,33.0340995788574,86.4197616577148,-604.780517578125,745.582275390625,-38.6397972106934,30.2441997528076,75.2382583618164,19.0188980102539,829.125061035156,0.230252236127853,0.447865217924118,44.261100769043,0.0943916216492653,3.52783942222595,-0.721503734588623,410.040679931641,0.188046604394913,-0.0460973121225834,-660.569030761719,3.0,2.22950720787048,-42.204158782959,0.905608355998993,0.55213475227356,1.0,0.889480352401733,505.504150390625,0.0360813550651073,95.4634628295898,814.359130859375
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,93.985725402832,257.412384033203,722.107788085938,21.2648582458496,1.23700213432312,-114.489120483398,313.568023681641,-9.20595741271973,12.605562210083,36.7947807312012,25.6889324188232,591.551391601562,0.22601293027401,0.267462223768234,44.271068572998,0.00208675139583647,0.279578477144241,-0.32581028342247,158.548522949219,0.0705091059207916,-0.0261980853974819,-193.136566162109,3.0,0.993402481079102,-15.5299215316772,0.997913241386414,0.732537746429443,0.0,0.892344057559967,434.239898681641,0.0358725972473621,275.691375732422,528.971252441406
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,5.69038200378418,35.1532859802246,63.3724250793457,8.77567577362061,28.1565246582031,-1.78434717655182,11.0231037139893,-1.78434717655182,1.77354788780212,17.6047878265381,6.12603521347046,173.941635131836,1.0,0.139321029186249,7.95396518707275,0.139321029186249,28.1565246582031,-0.0436872430145741,28.1565246582031,0.389146417379379,-0.0436872430145741,-8.82911109924316,1.0,10.40793800354,-8.82911109924316,0.860678970813751,0.860678970813751,1.0,0.269885241985321,173.941635131836,0.0434228368103504,145.785110473633,54.5433120727539
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,41.0996055603027,64.6138916015625,82.7519760131836,7.83543491363525,0.0,-10.4604606628418,16.4451961517334,-4.39214277267456,2.54758286476135,21.3440628051758,5.88603496551514,325.136108398438,0.547146081924438,0.388782948255539,10.7939653396606,0.0,42.6473045349121,-0.0989510342478752,126.407379150391,0.3219895362854,-0.041547603905201,-32.1725578308105,0.0,7.53620624542236,-13.5086269378662,1.0,0.611217021942139,0.0,0.155563816428185,198.728744506836,0.0240989364683628,72.3213577270508,50.579418182373
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,38.3461303710938,54.7590866088867,152.393493652344,13.8345375061035,51.9454498291016,-19.1514186859131,27.3486328125,-8.16524028778076,4.22135257720947,40.5942802429199,6.84403514862061,253.186019897461,0.601967394351959,0.41185799241066,11.595965385437,0.170239567756653,31.2694664001465,-0.205696508288383,125.670837402344,0.286625176668167,-0.0876990631222725,-62.764476776123,1.0,16.1800842285156,-26.759744644165,0.829760432243347,0.588141977787018,0.0,0.29373899102211,179.460632324219,0.0453395955264568,53.789794921875,89.6290130615234
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,23.616039276123,92.3818054199219,143.089401245117,8.97875022888184,0.0,-9.92177963256836,38.8122634887695,-2.58139753341675,3.05802392959595,16.5580654144287,12.55006980896,340.584564208984,0.387785345315933,0.2035903185606,18.4699306488037,0.0,1.30201923847198,-0.0855341702699661,69.3397216796875,0.107013434171677,-0.0222538411617279,-29.1316184997559,1.0,2.22294759750366,-7.57931470870972,1.0,0.796409666538239,0.0,0.334594696760178,271.244842529297,0.0263627637177706,201.905120849609,113.957786560059
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,24.0833396911621,115.481315612793,287.566864013672,12.8454561233521,15.1385498046875,-18.5382099151611,88.8920288085938,-1.72544276714325,4.79885101318359,17.4640827178955,25.3984832763672,358.444976806641,0.326152205467224,0.172560453414917,28.3915157318115,0.0405225269496441,2.18055653572083,-0.132828831672668,64.4657440185547,0.157511442899704,-0.0123630343005061,-49.6226654052734,3.0,0.0,-4.6186261177063,0.959477484226227,0.827439546585083,0.0,0.636923611164093,309.117797851562,0.0343844257295132,244.652053833008,237.944183349609
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,173.7314453125,215.992736816406,993.194152832031,22.0951671600342,92.6216812133789,-276.397369384766,343.6328125,-22.2320442199707,13.7935476303101,57.7075233459473,21.8785190582275,531.6572265625,0.226218432188034,0.445780485868454,45.841480255127,0.14836585521698,1.69436287879944,-0.709212779998779,278.291381835938,0.182699471712112,-0.0570455826818943,-442.74658203125,3.0,0.344739109277725,-35.6123580932617,0.85163414478302,0.554219484329224,1.0,0.881733357906342,345.987548828125,0.0353931002318859,67.6961822509766,550.447570800781
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,49.0724143981934,55.83447265625,71.5610275268555,8.92767333984375,0.0,-10.8420648574829,12.3360748291016,-5.56954145431519,2.89161396026611,26.1232776641846,3.69962096214294,323.893341064453,0.631549954414368,0.467771142721176,7.70037889480591,0.0,52.8239517211914,-0.103349409997463,151.507949829102,0.369666755199432,-0.0530903302133083,-33.4741859436035,0.0,10.6474771499634,-17.1956043243408,1.0,0.532228827476501,0.0,0.117590703070164,172.385375976562,0.0275636222213507,20.877420425415,38.0868453979492
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,37.3084030151367,55.7737846374512,67.0752868652344,6.2110857963562,0.0,-8.20230484008789,12.261944770813,-4.69398593902588,1.89496338367462,21.5964756011963,5.88603496551514,305.09375,0.790209472179413,0.400811403989792,9.03396511077881,0.0,60.348316192627,-0.0881189554929733,122.285057067871,0.226532354950905,-0.0504284016788006,-26.8845405578613,0.0,5.99859714508057,-15.3853893280029,1.0,0.599188566207886,0.0,0.131732448935509,182.808685302734,0.0203579589724541,60.5236320495605,40.190746307373
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,40.5716857910156,55.9664306640625,60.0539894104004,5.58764791488647,0.0,-7.84179496765137,10.8173294067383,-4.49114608764648,1.7361147403717,20.0423049926758,6.75603485107422,310.705841064453,0.74269026517868,0.420265972614288,9.90396499633789,0.0,63.0193099975586,-0.0812300369143486,130.579086303711,0.234540984034538,-0.0465219989418983,-25.2386474609375,0.0,6.11727333068848,-14.4546566009521,1.0,0.579734027385712,0.0,0.112052418291569,180.126754760742,0.0179837234318256,49.5476608276367,34.8153419494629
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,110.047912597656,189.982650756836,1876.34460449219,39.2907180786133,272.376525878906,-376.974243164062,650.794372558594,-39.8008079528809,21.5215091705322,111.953010559082,29.5777263641357,275.373962402344,0.110938206315041,0.366789013147354,39.2542724609375,0.497263878583908,2.60650014877319,-1.25645267963409,200.908843994141,0.0621478781104088,-0.132655844092369,-688.222595214844,12.0,0.234536036849022,-72.6622924804688,0.502736151218414,0.633211016654968,6.0,2.1690936088562,346.841613769531,0.0717310532927513,145.932769775391,1188.12194824219
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,46.9752311706543,100.90258026123,229.287628173828,17.3844184875488,39.2895431518555,-28.0090293884277,60.1632652282715,-6.11316108703613,6.68515825271606,33.2813873291016,9.17886257171631,345.259307861328,0.50722873210907,0.317662477493286,19.4211368560791,0.102170489728451,19.928783416748,-0.18940657377243,122.15673828125,0.208133935928345,-0.0413392707705498,-72.8360824584961,1.0,6.58421897888184,-15.8969688415527,0.897829532623291,0.682337522506714,1.0,0.406844437122345,262.39208984375,0.0452073104679585,140.235366821289,156.451553344727
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,46.773323059082,60.3912506103516,124.793998718262,8.44441223144531,0.0,-17.8306140899658,23.0219497680664,-7.65919399261475,2.76436305046082,31.8412666320801,7.39924192428589,327.360015869141,0.449470728635788,0.436462551355362,13.64075756073,0.0,30.8166656494141,-0.166385337710381,142.880386352539,0.199925646185875,-0.0714713260531425,-54.4679069519043,0.0,2.89848756790161,-23.3968544006348,1.0,0.563537418842316,0.0,0.214827984571457,184.479629516602,0.025795491412282,41.599235534668,70.3260879516602
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,64.7490539550781,135.129653930664,536.722717285156,25.1595115661621,56.425048828125,-77.732048034668,162.224838256836,-9.13720035552979,11.2482633590698,45.597110748291,13.7144842147827,390.652923583984,0.258128225803375,0.323941737413406,32.1235160827637,0.126208513975143,3.6020872592926,-0.388896077871323,144.827209472656,0.103372484445572,-0.0457137227058411,-173.86686706543,2.0,3.1192102432251,-20.4375991821289,0.873791456222534,0.676058292388916,2.0,0.81161642074585,302.250762939453,0.0562754459679127,157.423553466797,362.855804443359
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,55.9671173095703,72.6619491577148,210.0673828125,17.3356761932373,47.3318748474121,-32.7809867858887,42.5594596862793,-7.36452865600586,6.2174220085144,37.8697624206543,7.51724195480347,311.317077636719,0.507710754871368,0.435104757547379,17.1227588653564,0.131972715258598,24.0308990478516,-0.25484898686409,156.049865722656,0.255588263273239,-0.0572540014982224,-91.4013214111328,1.0,11.4459781646729,-20.5340881347656,0.86802726984024,0.564895272254944,0.0,0.33086970448494,202.599090576172,0.0483360588550568,46.5492248535156,118.666069030762
-InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,191.634872436523,67.6051788330078,706.767883300781,7.26174306869507,0.0,-266.011413574219,93.8438262939453,-29.9245491027832,3.69736170768738,66.0345687866211,12.105655670166,509.156219482422,0.124163895845413,0.739217817783356,40.3743438720703,0.0,6.56985950469971,-1.02612006664276,376.377349853516,0.163230746984482,-0.115431807935238,-522.455383300781,0.0,0.0,-58.7728233337402,1.0,0.260782152414322,0.0,0.361995875835419,132.778854370117,0.0142623083665967,-243.598510742188,184.312438964844
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,87.6981887817383,301.651306152344,972.184753417969,20.6388454437256,79.2533340454102,-136.637405395508,469.985229492188,-16.8947734832764,12.8782014846802,47.7147254943848,34.4417953491211,544.725402832031,0.189779549837112,0.225242853164673,59.7962036132812,0.127012863755226,0.643160045146942,-0.350937694311142,140.546752929688,0.166522175073624,-0.0433923080563545,-218.977661132812,3.0,0.345635235309601,-27.0758800506592,0.872987151145935,0.774757146835327,0.0,1.20710372924805,483.432006835938,0.0330761969089508,342.88525390625,753.207092285156
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,52.0034408569336,92.1635055541992,379.62744140625,15.7169313430786,70.5181579589844,-51.9944343566895,92.1475372314453,-9.784348487854,5.96761226654053,41.4860191345215,15.8520698547363,309.175048828125,0.344647526741028,0.360716819763184,24.8899307250977,0.185724049806595,12.4947118759155,-0.360654324293137,136.961730957031,0.219496220350266,-0.0678681805729866,-136.938003540039,2.0,4.96738719940186,-25.7690887451172,0.814275979995728,0.639283180236816,1.0,0.639172434806824,242.731491088867,0.0413937643170357,105.769760131836,242.689437866211
-InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,87.3472442626953,685.423767089844,1880.30834960938,21.7931079864502,49.8337173461914,-186.83268737793,1466.09741210938,-12.8828182220459,19.1577529907227,36.4480972290039,69.9395599365234,829.240234375,0.132349222898483,0.113031208515167,83.0844421386719,0.056688878685236,0.719908714294434,-0.241769790649414,99.36279296875,0.212210521101952,-0.0166709385812283,-212.53352355957,4.0,0.561135411262512,-14.6549873352051,0.943311095237732,0.886968791484833,0.0,1.8971951007843,779.711181640625,0.0247909836471081,680.348388671875,1667.77478027344
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,43.655345916748,119.657600402832,365.922241210938,12.6512336730957,53.6195411682129,-39.5290107727051,108.347473144531,-7.50304126739502,5.11261606216431,31.2176036834717,18.178897857666,350.500427246094,0.343967795372009,0.267310976982117,25.0191020965576,0.132682234048843,3.75179624557495,-0.242044553160667,108.02571105957,0.289350479841232,-0.0459427200257778,-97.8150405883789,2.0,1.02826404571533,-18.566370010376,0.867317736148834,0.732689023017883,0.0,0.663434684276581,296.094268798828,0.0313056372106075,188.068542480469,268.107208251953
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,141.012664794922,57.3299713134766,558.473449707031,4.64049386978149,0.0,-176.828643798828,71.8912811279297,-19.8207740783691,2.06667518615723,49.1458778381348,12.778862953186,445.356750488281,0.130952432751656,0.710954904556274,38.8611373901367,0.0,6.11284399032593,-0.89153116941452,316.628570556641,0.19543331861496,-0.0999319851398468,-397.049438476562,0.0,0.0,-44.5053863525391,1.0,0.289045125246048,0.0,0.362460047006607,128.72819519043,0.0104197226464748,-187.900360107422,161.424026489258
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,261.519561767578,76.3413314819336,697.526000976562,8.67315673828125,1.32084333896637,-313.830841064453,91.6117477416992,-38.3447074890137,5.04134225845337,74.6416320800781,9.9192419052124,579.937194824219,0.13970097899437,0.77404510974884,39.0407562255859,0.0022723872680217,8.45933437347412,-0.928875923156738,449.919921875,0.191200703382492,-0.113492585718632,-539.916564941406,0.0,0.252546161413193,-65.9684753417969,0.997727632522583,0.225954920053482,0.0,0.271152257919312,131.338104248047,0.0149213541299105,-318.581817626953,157.609436035156
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,45.8228187561035,91.6539154052734,256.268188476562,15.7576704025269,11.250828742981,-31.6710109710693,63.3477401733398,-3.32952499389648,5.84260606765747,24.737491607666,10.4988632202148,359.527709960938,0.372646331787109,0.333313256502151,28.2211360931396,0.0303437951952219,4.19257974624634,-0.230373606085777,123.585411071777,0.193317487835884,-0.0242188256233931,-85.4175872802734,1.0,4.14400482177734,-8.97982120513916,0.969656229019165,0.666686713695526,1.0,0.460788816213608,247.193145751953,0.0424988716840744,123.607727050781,170.850601196289
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,97.205078125,129.720550537109,449.399322509766,21.4146633148193,66.4057006835938,-91.7021636962891,122.376892089844,-12.4718265533447,10.2012414932251,47.5957870483398,12.4452772140503,409.96142578125,0.381714940071106,0.428356558084488,33.1967239379883,0.139400258660316,12.8166828155518,-0.404106706380844,204.054977416992,0.230868622660637,-0.0549599714577198,-192.503143310547,0.0,7.57921409606934,-26.1811237335205,0.860599756240845,0.571643471717834,1.0,0.539281904697418,272.312133789062,0.0449541173875332,68.2571640014648,256.896179199219
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,28.0468502044678,98.7248764038086,306.652648925781,16.337438583374,33.3917846679688,-24.1556987762451,85.0280227661133,-4.46181583404541,5.81694793701172,28.8688640594482,13.2812767028809,322.658386230469,0.402958989143372,0.221239015460014,23.316722869873,0.0937839299440384,4.94607639312744,-0.190544858574867,78.7721862792969,0.144185394048691,-0.0351956710219383,-67.8435287475586,1.0,2.85794997215271,-12.5314245223999,0.906216084957123,0.778760969638824,1.0,0.670717597007751,277.277984619141,0.0458852164447308,198.505798339844,238.809112548828
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,24.3687896728516,86.0329055786133,218.989334106445,19.080810546875,102.183181762695,-16.0608692169189,56.7021713256836,-5.51594638824463,6.33993339538574,35.6817321777344,11.6836557388306,230.084320068359,0.428994536399841,0.220728397369385,15.3763437271118,0.307532876729965,19.1566905975342,-0.145476654171944,73.3408737182617,0.316717892885208,-0.0499625168740749,-48.3371658325195,3.0,13.7054424285889,-16.6009197235107,0.692467153072357,0.779271602630615,0.0,0.513598740100861,258.926635742188,0.0574260540306568,185.585754394531,170.65217590332
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,15.2932271957397,74.9232482910156,130.782531738281,10.8523740768433,26.2290344238281,-6.6589527130127,32.6229629516602,-3.20174932479858,3.25962543487549,21.5120601654053,10.6616563796997,274.131561279297,0.874144494533539,0.169517010450363,13.1763439178467,0.0873251557350159,22.9279670715332,-0.0738108232617378,50.9162254333496,0.129341155290604,-0.0354896299540997,-22.1698627471924,1.0,3.45930123329163,-10.6596851348877,0.912674844264984,0.830483019351959,0.0,0.361607581377029,249.444351196289,0.0361311547458172,198.528121948242,108.612663269043
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,318.086669921875,417.177764892578,1343.19128417969,36.171802520752,120.365211486816,-498.266357421875,653.487487792969,-28.9128608703613,31.0164394378662,69.890380859375,26.4201393127441,737.110412597656,0.177294686436653,0.432615339756012,50.5798606872559,0.140371590852737,5.07439708709717,-0.677669584751129,370.957092285156,0.149024114012718,-0.0393230766057968,-581.085144042969,4.0,0.309316098690033,-33.7185821533203,0.859628438949585,0.567384660243988,0.0,0.888778805732727,486.518524169922,0.0421840623021126,115.561424255371,762.106201171875
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,547.128295898438,387.022979736328,2394.29565429688,32.935131072998,145.099945068359,-1355.37158203125,958.751281738281,-69.8716201782227,31.8323001861572,105.227462768555,32.0613136291504,821.415100097656,0.11506275087595,0.585695624351501,55.9626884460449,0.150126934051514,3.0769681930542,-1.45091223716736,566.083618164062,0.120577126741409,-0.0747969001531601,-1402.32849121094,9.0,0.0727304071187973,-72.2923278808594,0.849873065948486,0.414304405450821,3.0,1.0263340473175,400.431427001953,0.0340761728584766,-165.652160644531,991.96728515625
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,46.4038619995117,229.706253051758,819.671936035156,22.6862411499023,72.0034027099609,-72.3857421875,358.320556640625,-11.4830732345581,11.9207534790039,44.5395393371582,18.9028987884521,453.458404541016,0.186314940452576,0.168062880635262,27.2971019744873,0.137028813362122,2.92479920387268,-0.26216259598732,88.3106307983398,0.139759227633476,-0.0415887460112572,-137.756439208984,7.0,0.474685847759247,-21.8532981872559,0.862971186637878,0.8319371342659,3.0,1.29774510860443,437.151184082031,0.0431739129126072,348.840545654297,681.91552734375
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,49.8866996765137,113.851905822754,435.497619628906,19.5068893432617,66.894889831543,-53.6901969909668,122.532295227051,-8.73533725738525,7.89338970184326,41.0944786071777,15.0344839096069,337.751373291016,0.356545984745026,0.304672807455063,27.2055168151855,0.165316954255104,9.91032886505127,-0.327901899814606,123.284713745117,0.196094557642937,-0.0533492863178253,-132.684280395508,1.0,4.19919681549072,-21.587589263916,0.834683060646057,0.69532722234726,1.0,0.748340904712677,281.361572265625,0.0482072606682777,158.076858520508,302.813354492188
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,65.9635391235352,198.426681518555,712.28466796875,21.0004634857178,66.1754989624023,-91.3765716552734,274.872314453125,-10.2867908477783,10.7982044219971,41.0063209533691,22.3889331817627,448.013397216797,0.198432177305222,0.249493107199669,37.8910675048828,0.12869881093502,8.95703029632568,-0.345612525939941,128.286590576172,0.16689071059227,-0.0389076061546803,-177.710113525391,4.0,0.251927405595779,-20.005859375,0.871301174163818,0.75050687789917,3.0,1.03964626789093,385.902313232422,0.0408419221639633,257.61572265625,534.574584960938
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,79.8423538208008,360.938934326172,1432.11181640625,25.1130104064941,81.4210739135742,-172.225997924805,778.572570800781,-19.7169513702393,16.6728687286377,54.8110771179199,42.3762092590332,582.492553710938,0.175373822450638,0.181138262152672,57.4537887573242,0.122638054192066,1.94283998012543,-0.390728920698166,120.260162353516,0.07382932305336,-0.0447318255901337,-259.410247802734,3.0,0.359884053468704,-29.6980686187744,0.877361953258514,0.818861722946167,0.0,1.76634657382965,543.653442382812,0.0378257185220718,423.393310546875,1172.70153808594
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,76.3037567138672,366.152557373047,1304.61315917969,18.8753852844238,81.7543106079102,-149.65544128418,718.139221191406,-14.6181001663208,12.5554132461548,40.8517456054688,51.6626930236816,583.419555664062,0.160772353410721,0.172454908490181,69.9333038330078,0.122906677424908,0.599798440933228,-0.338237792253494,114.712501525879,0.13330814242363,-0.0330385193228722,-224.986953735352,4.0,0.700124323368073,-21.9763584136963,0.877093315124512,0.82754510641098,0.0,1.62307369709015,550.461364746094,0.0283766184002161,435.748901367188,1079.62622070312
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,327.440612792969,299.869873046875,850.000793457031,23.3190212249756,47.3889617919922,-351.407165527344,321.818389892578,-22.0331058502197,18.4693489074707,51.1375694274902,16.1713123321533,744.640380859375,0.281612873077393,0.52197539806366,37.5086898803711,0.0598323307931423,8.18635940551758,-0.560180604457855,413.419830322266,0.115643985569477,-0.0351231284439564,-443.679473876953,2.0,1.89824509620667,-27.8185482025146,0.940167665481567,0.478024631738663,2.0,0.513012945652008,378.609527587891,0.0294421166181564,-34.8102874755859,406.3212890625
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,36.345329284668,96.6963424682617,257.940093994141,12.9804983139038,59.5478019714355,-25.7023963928223,68.3809356689453,-6.55463838577271,4.73462104797363,30.9507808685303,11.6196556091309,305.200988769531,0.441959112882614,0.273187577724457,15.7383441925049,0.163257017731667,4.36751317977905,-0.193190559744835,99.6448287963867,0.403482526540756,-0.0492675602436066,-70.4660263061523,2.0,3.40064716339111,-17.9702816009521,0.836742997169495,0.726812422275543,0.0,0.513981342315674,265.103942871094,0.0355875007808208,165.459121704102,187.474060058594
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,68.9722671508789,52.2329330444336,139.932357788086,9.99117755889893,0.0,-27.7224788665771,20.994327545166,-7.11548566818237,3.47838234901428,30.4294376373291,5.21282815933228,348.145385742188,0.324440598487854,0.569053709506989,17.5871715545654,0.0,23.0271263122559,-0.228723496198654,198.113418579102,0.180951297283173,-0.0587061084806919,-79.6290283203125,0.0,0.887745141983032,-20.4382591247559,1.0,0.430946290493011,0.0,0.173213079571724,150.031967163086,0.028698293492198,-48.0814552307129,60.3033332824707
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,10.8259954452515,78.4787521362305,206.328735351562,15.0011291503906,28.3332386016846,-7.47464036941528,54.1844329833984,-2.41425728797913,4.48292207717896,23.0799179077148,11.7984838485718,270.505767822266,0.392471015453339,0.12122531235218,17.2415161132812,0.0948110520839691,8.21860980987549,-0.0836981311440468,36.2268486022949,0.203650787472725,-0.0270339194685221,-25.0122661590576,2.0,3.53205537796021,-8.07878971099854,0.905188977718353,0.878774702548981,2.0,0.606736302375793,262.612152099609,0.0501980297267437,226.385299682617,181.316467285156
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,,,,8.47524166107178,,,,14.4047584533691,,,,,,,,1.0,,,,,1.0,,,,,
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,23.5938110351562,95.255615234375,510.019378662109,21.2008094787598,112.217887878418,-34.9048843383789,140.921966552734,-9.1560115814209,7.30888271331787,47.7595710754395,18.3781051635742,232.527572631836,0.266599297523499,0.198518514633179,24.0678958892822,0.325509399175644,5.132493019104,-0.293689966201782,68.4383544921875,0.141803056001663,-0.0770387575030327,-101.24828338623,4.0,1.42732322216034,-26.5587596893311,0.674490571022034,0.801481485366821,3.0,1.18571853637695,276.307098388672,0.0614969953894615,207.868743896484,408.771087646484
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,60.8787498474121,89.0255279541016,278.446380615234,13.5099067687988,11.9041652679443,-43.7824745178223,64.0249328613281,-11.359977722168,5.23069477081299,42.8506088256836,11.5016555786133,375.270568847656,0.524487435817719,0.406117469072342,17.5363445281982,0.0307462345808744,6.24358510971069,-0.292069554328918,157.238433837891,0.100713536143303,-0.0757815465331078,-113.08194732666,1.0,0.13302680850029,-29.3407001495361,0.969253778457642,0.593882501125336,0.0,0.427105456590652,229.936309814453,0.0348935648798943,72.6978759765625,165.364440917969
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,104.474418640137,218.259323120117,1196.40649414062,29.2526836395264,143.647201538086,-220.022201538086,459.652221679688,-22.6960048675537,16.6183490753174,69.2036437988281,21.7404842376709,424.449401855469,0.170732736587524,0.323717057704926,44.4935150146484,0.252856999635696,4.59484910964966,-0.681745290756226,183.902557373047,0.103427432477474,-0.0703242421150208,-387.297180175781,2.0,2.17591333389282,-39.9509620666504,0.747142970561981,0.676282942295074,1.0,1.42424595355988,384.194030761719,0.0514924451708794,200.291473388672,809.109252929688
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,82.9013061523438,62.6496505737305,195.57112121582,10.9854068756104,0.0,-42.4970321655273,32.1155853271484,-8.7043399810791,4.19105815887451,33.8008193969727,6.048828125,381.511413574219,0.254386872053146,0.569568932056427,18.1111717224121,0.0,18.003927230835,-0.291973561048508,217.297058105469,0.246834740042686,-0.0598026961088181,-111.391242980957,0.0,1.44384729862213,-22.8154106140137,1.0,0.430431038141251,0.0,0.220648407936096,164.21435546875,0.028794439509511,-53.082706451416,84.1798858642578
-InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,251.96533203125,143.602828979492,1305.79064941406,14.247579574585,20.5303974151611,-523.122802734375,298.143859863281,-43.8940353393555,8.96090316772461,84.037841796875,33.1041069030762,608.411682128906,0.133162572979927,0.636970698833466,45.759895324707,0.0326427482068539,0.0682617425918579,-1.32245934009552,400.61767578125,0.21916376054287,-0.11096452921629,-831.750366210938,4.0,0.386347621679306,-69.7902603149414,0.967357277870178,0.363029301166534,0.0,0.753710508346558,228.324401855469,0.0226532462984324,-172.293273925781,474.040252685547
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,42.2734489440918,87.1168746948242,329.480010986328,19.2727336883545,41.7929992675781,-38.7209358215332,79.7958755493164,-5.96160554885864,6.93256902694702,35.8461608886719,9.61207008361816,317.915649414062,0.329637408256531,0.326712608337402,26.4679298400879,0.116185694932938,6.80574464797974,-0.299256801605225,117.521354675293,0.135505944490433,-0.0460745841264725,-107.645263671875,2.0,4.05284881591797,-16.5734272003174,0.883814334869385,0.673287391662598,2.0,0.616706669330597,242.187301635742,0.0535787306725979,124.665954589844,221.834732055664
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,74.5911865234375,133.578918457031,412.251251220703,20.2236442565918,63.1010627746582,-67.3969573974609,120.695404052734,-10.4389181137085,9.22717189788818,43.1031303405762,12.1168632507324,393.155548095703,0.31835675239563,0.358318448066711,29.023136138916,0.138301700353622,11.1154546737671,-0.323759078979492,163.485153198242,0.213520795106888,-0.0501460917294025,-147.717224121094,2.0,4.37814140319824,-22.879487991333,0.8616983294487,0.641681551933289,0.0,0.579792201519012,292.771453857422,0.0443251505494118,129.28630065918,264.534027099609
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,104.696548461914,135.370071411133,1085.89929199219,23.6478824615479,228.26432800293,-232.036361694336,300.017303466797,-28.8760833740234,11.5866565704346,82.582763671875,26.0073127746582,261.701599121094,0.156540989875793,0.436114579439163,37.6366882324219,0.465877950191498,3.49070000648499,-0.966549873352051,213.681289672852,0.118181943893433,-0.120283626019955,-473.576507568359,8.0,0.732182562351227,-58.9348793029785,0.534122049808502,0.563885450363159,2.0,1.24972522258759,276.284637451172,0.0482643395662308,62.6033668518066,612.322814941406
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,46.9816780090332,156.993316650391,605.310729980469,21.4321517944336,88.4177017211914,-62.9677886962891,210.41227722168,-9.9151029586792,9.67952919006348,43.3859062194824,17.8808975219727,363.218200683594,0.259790599346161,0.230330571532249,30.7391014099121,0.195772081613541,6.59210014343262,-0.308703482151031,104.02555847168,0.163485750555992,-0.0486094057559967,-139.421569824219,3.0,3.47920727729797,-21.9537525177002,0.804227888584137,0.769669413566589,2.0,1.03155922889709,347.6103515625,0.0474544912576675,243.58479309082,465.88916015625
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,36.2919540405273,75.4599151611328,353.015106201172,23.9942665100098,91.2339935302734,-38.3244781494141,79.68603515625,-8.06996631622314,8.02111721038818,48.1346588134766,7.42565584182739,243.059097290039,0.339764535427094,0.324754774570465,18.8963432312012,0.272916167974472,10.4308443069458,-0.342942595481873,108.563278198242,0.206305131316185,-0.0722132548689842,-114.643341064453,2.0,4.34026145935059,-24.1403923034668,0.727083802223206,0.675245225429535,3.0,0.713062167167664,225.72981262207,0.0717761367559433,117.166534423828,238.37174987793
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,39.755615234375,85.6336135864258,370.766510009766,24.8332290649414,123.976257324219,-41.6264038085938,89.6632843017578,-10.3600997924805,8.79353141784668,54.0904998779297,10.3912420272827,230.127166748047,0.344112575054169,0.31705766916275,18.7267570495605,0.350113123655319,12.1323194503784,-0.331977516412735,112.271202087402,0.207999840378761,-0.0826235190033913,-117.55436706543,0.0,8.03401374816895,-29.2572708129883,0.649886846542358,0.68294233083725,1.0,0.715079665184021,241.832214355469,0.0701298788189888,129.561004638672,253.212158203125
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,183.472579956055,162.789978027344,577.686889648438,17.9079284667969,51.1480407714844,-180.119583129883,159.814956665039,-18.8477916717529,10.5377559661865,49.9379844665527,14.7640695571899,537.292724609375,0.321401596069336,0.529865503311157,25.8719291687012,0.0869213044643402,8.38428783416748,-0.520182073116302,311.794464111328,0.162219822406769,-0.0544320791959763,-306.096374511719,0.0,0.64280092716217,-32.0300559997559,0.913078725337982,0.470134526491165,0.0,0.461542725563049,276.646331787109,0.0304328482598066,-35.1481399536133,271.590545654297
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,62.3364677429199,89.97509765625,377.945617675781,16.5337829589844,31.3593196868896,-60.3677597045898,87.1335067749023,-8.81227684020996,6.45265865325928,39.1136665344238,11.2576560974121,358.911804199219,0.358369529247284,0.409269422292709,22.2603435516357,0.0803526490926743,4.09258890151978,-0.396343916654587,159.726043701172,0.132277294993401,-0.0578569173812866,-154.681594848633,1.0,0.8985475897789,-22.5798835754395,0.919647336006165,0.590730547904968,1.0,0.572074174880981,230.54508972168,0.0423648618161678,70.8190383911133,223.264022827148
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,55.6404876708984,87.0963439941406,264.883636474609,17.5837860107422,21.8242511749268,-39.0101852416992,61.0642471313477,-4.89356088638306,6.64324712753296,30.5363864898682,9.17886257171631,355.981018066406,0.431352555751801,0.38981169462204,24.7011375427246,0.0577658712863922,9.4139461517334,-0.2733014523983,147.272918701172,0.177004963159561,-0.0342837981879711,-103.254737854004,1.0,5.29404306411743,-12.952600479126,0.942234098911285,0.61018830537796,1.0,0.42781001329422,230.532363891602,0.0465419292449951,83.2594375610352,161.628890991211
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,32.8399047851562,68.6468353271484,217.264892578125,13.6520900726318,31.6969757080078,-22.396842956543,46.8172035217285,-5.03867053985596,4.34914398193359,29.4686241149902,10.6616563796997,286.872863769531,0.538754999637604,0.323588132858276,20.216344833374,0.0994977280497551,17.076904296875,-0.220687374472618,103.085418701172,0.156108051538467,-0.0496485605835915,-70.3043365478516,1.0,0.324019610881805,-15.8165340423584,0.900502264499664,0.676411867141724,0.0,0.461313456296921,215.484420776367,0.0428543090820312,112.39900970459,146.960556030273
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,39.6291999816895,57.5866889953613,89.1654739379883,12.9007005691528,56.9698371887207,-11.3329610824585,16.468355178833,-5.36963033676147,4.02236890792847,30.1223907470703,4.48262119293213,254.824783325195,0.752966582775116,0.407641172409058,6.07737922668457,0.182715907692909,42.8963813781738,-0.116575188934803,127.100326538086,0.329684108495712,-0.0552340820431709,-36.3475189208984,0.0,9.80947208404541,-17.2216892242432,0.817284107208252,0.592358827590942,0.0,0.169399827718735,184.694290161133,0.0413756333291531,57.5939674377441,52.8179550170898
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,209.692031860352,296.386932373047,665.602905273438,12.1791343688965,9.7631778717041,-196.195022583008,277.309753417969,-10.7996215820312,8.66414165496826,27.3600997924805,26.236967086792,701.629089355469,0.3845494389534,0.41434645652771,43.2050323486328,0.0137240430340171,2.22316074371338,-0.387676686048508,294.762878417969,0.232796147465706,-0.0213397964835167,-275.790191650391,0.0,0.926986992359161,-15.1809663772583,0.986275970935822,0.58565354347229,1.0,0.547957479953766,416.629425048828,0.0171201378107071,121.866546630859,389.812713623047
-InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,167.930038452148,266.897094726562,906.9921875,28.2334308624268,72.7350234985352,-230.979583740234,367.103942871094,-20.8316802978516,18.6175270080566,59.8246231079102,17.2208976745605,586.67919921875,0.212748482823372,0.386199533939362,53.1791038513184,0.110302470624447,7.21001386642456,-0.531198680400848,254.665466308594,0.126797273755074,-0.0479079596698284,-350.279968261719,2.0,2.5759916305542,-31.5911903381348,0.889697551727295,0.613800466060638,0.0,0.844252645969391,404.748748779297,0.0428159274160862,150.083282470703,556.712219238281
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,12.0804452896118,126.665092468262,280.251281738281,14.8196868896484,43.0606422424316,-9.08910274505615,95.3004684448242,-2.76923060417175,5.52012014389038,22.254150390625,19.6777267456055,329.424987792969,0.525565028190613,0.087069071829319,26.8842735290527,0.115603499114513,8.51650524139404,-0.0655091553926468,32.4319763183594,0.278763711452484,-0.0199590604752302,-24.4012184143066,1.0,7.48652458190918,-7.43446350097656,0.884396493434906,0.912930905818939,1.0,0.68687230348587,340.053649902344,0.0397859290242195,307.621673583984,255.850051879883
-InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,89.9134140014648,140.460174560547,612.973937988281,18.3830242156982,75.3102493286133,-114.828620910645,179.38200378418,-13.2759170532227,8.82334518432617,46.0427703857422,13.2812767028809,404.662231445312,0.236165687441826,0.390293926000595,36.4387245178223,0.156905353069305,3.74909734725952,-0.498445242643356,187.330352783203,0.153319329023361,-0.0576277747750282,-239.240005493164,3.0,1.06559264659882,-27.6597461700439,0.843094646930695,0.609706044197083,1.0,0.778656959533691,292.642150878906,0.0383001603186131,105.311790466309,373.733917236328
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,40.4720916748047,39.9185562133789,300.142395019531,23.621524810791,140.455535888672,-42.8430366516113,42.2570724487305,-10.5029182434082,6.69746828079224,60.6646156311035,4.14603519439697,143.076904296875,0.316656291484833,0.503442764282227,9.19596481323242,0.495377331972122,7.76450824737549,-0.532935559749603,142.74235534668,0.208636328577995,-0.130648508667946,-151.104522705078,4.0,1.65345537662506,-37.0430908203125,0.5046226978302,0.496557235717773,4.0,0.52564662694931,140.790084838867,0.0833115428686142,-1.95227897167206,149.037872314453
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,78.6785202026367,190.80940246582,802.990051269531,24.0554141998291,96.714225769043,-121.701713562012,295.148315429688,-19.1570167541504,12.4877014160156,60.9581184387207,22.9688987731934,422.408050537109,0.239195823669434,0.291955649852753,33.6631011962891,0.186303362250328,9.08043003082275,-0.451603591442108,151.560668945312,0.0680282711982727,-0.0710867270827293,-234.437484741211,2.0,0.128363832831383,-36.9027061462402,0.813696622848511,0.708044350147247,0.0,1.09521901607513,367.561584472656,0.0463386289775372,216.000915527344,568.552612304688
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,77.0728378295898,58.0975074768066,399.512451171875,17.7708950042725,71.5217437744141,-83.7511825561523,63.1316413879395,-13.8810434341431,6.53356218338013,55.526496887207,13.262035369873,296.133453369141,0.3162781894207,0.5701904296875,22.059965133667,0.194534838199615,11.7994890213013,-0.619597315788269,209.633483886719,0.262807488441467,-0.102692969143391,-227.79817199707,4.0,0.369884043931961,-37.7556037902832,0.805465161800385,0.4298095703125,1.0,0.467052459716797,158.021713256836,0.0483357645571232,-51.6117630004883,171.714263916016
-InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,152.360626220703,194.624130249023,851.342041015625,20.9045543670654,164.280227661133,-220.202178955078,281.284362792969,-23.5411396026611,12.3139133453369,60.8688621520996,26.5036907196045,424.773895263672,0.155511260032654,0.4390988945961,39.8963088989258,0.278888165950775,2.41375732421875,-0.634616315364838,258.653015136719,0.165305271744728,-0.06784488260746,-373.823333740234,5.0,0.265892773866653,-39.9643058776855,0.721111834049225,0.5609011054039,1.0,0.810653328895569,330.401092529297,0.0354883447289467,71.7480926513672,477.518676757812
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,285.257720947266,187.5849609375,720.847900390625,18.0872001647949,0.0,-299.035491943359,196.64518737793,-28.6592998504639,12.4374027252197,59.7652359008789,11.9388628005981,687.635559082031,0.124397866427898,0.603282511234283,41.5411376953125,0.0,8.90415668487549,-0.632420659065247,414.838500976562,0.265073329210281,-0.0606106445193291,-434.874938964844,0.0,0.0,-41.678035736084,1.0,0.396717488765717,0.0,0.415878683328629,272.797058105469,0.02630346827209,-142.041442871094,285.972991943359
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,50.8782730102539,31.9115390777588,79.5407104492188,10.4713592529297,0.0,-14.064793586731,8.82162857055664,-5.20389080047607,3.01294708251953,28.557243347168,3.0264139175415,287.732177734375,0.398324877023697,0.614547491073608,9.21358585357666,0.0,28.8183193206787,-0.169885560870171,176.825103759766,0.589040040969849,-0.0628566592931747,-48.8815460205078,0.0,23.1741695404053,-18.0858840942383,1.0,0.385452479124069,0.0,0.10655452311039,110.907089233398,0.0363927260041237,-65.9180068969727,30.6591644287109
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,51.9137954711914,62.7036170959473,208.364929199219,11.2536144256592,34.8716773986816,-31.9508266448975,38.5915222167969,-7.28965282440186,3.80993294715881,32.7854766845703,8.50565624237061,303.680267333984,0.490968286991119,0.452931135892868,20.9343433380127,0.103002451360226,17.1208877563477,-0.278760671615601,153.340713500977,0.201653018593788,-0.0635998770594597,-94.3749694824219,1.0,3.12268447875977,-21.5318603515625,0.896997570991516,0.54706883430481,1.0,0.336698621511459,185.211227416992,0.0332404375076294,31.8705081939697,113.989967346191
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,94.2313385009766,213.711700439453,751.357299804688,24.8453140258789,115.555931091309,-127.587066650391,289.360748291016,-16.4528388977051,13.787314414978,54.4940147399902,21.8641395568848,439.370208740234,0.266177982091904,0.306002497673035,46.6198616027832,0.208236590027809,9.74845409393311,-0.414320349693298,169.808792114258,0.160849094390869,-0.053428191691637,-229.917205810547,0.0,3.48714518547058,-29.6487007141113,0.791763424873352,0.693997502326965,2.0,0.939656734466553,385.117370605469,0.0447722896933556,215.30859375,521.440063476562
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,42.8194046020508,111.458145141602,351.083282470703,23.4624423980713,42.4704055786133,-38.273609161377,99.6255187988281,-5.99332475662231,9.21562004089355,38.7211036682129,11.7984838485718,350.311401367188,0.303148508071899,0.277547866106033,24.28151512146,0.108127221465111,8.00882911682129,-0.248082801699638,109.015754699707,0.15732116997242,-0.0388476811349392,-97.4424133300781,2.0,4.76796531677246,-15.2586622238159,0.891872763633728,0.722452163696289,2.0,0.645755112171173,283.766052246094,0.0597340352833271,174.750305175781,253.640869140625
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,46.3989639282227,74.7672958374023,331.089752197266,13.9680395126343,124.496337890625,-44.1329727172852,71.1158752441406,-10.3964595794678,4.86212682723999,43.8352470397949,10.7256555557251,223.593109130859,0.361336678266525,0.382936358451843,22.4163436889648,0.357656180858612,11.7619934082031,-0.364234834909439,133.296096801758,0.230767548084259,-0.0858032554388046,-126.78630065918,2.0,4.88553380966187,-29.867208480835,0.642343819141388,0.617063641548157,1.0,0.586928069591522,214.793334960938,0.040127731859684,81.4972381591797,204.303451538086
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,8.66241359710693,,,,7.44158601760864,,,,,,,,4.0,,,,,2.0,,,,,
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,58.1105842590332,169.484649658203,389.542877197266,15.9221076965332,73.419303894043,-47.4492034912109,138.389801025391,-9.42177963256836,7.59595060348511,35.6713905334473,18.24289894104,403.650115966797,0.346268653869629,0.255324244499207,24.6571025848389,0.153896480798721,15.3343801498413,-0.208480656147003,121.807395935059,0.255643248558044,-0.0413970835506916,-99.4597473144531,3.0,3.93942141532898,-19.7492828369141,0.846103489398956,0.744675755500793,0.0,0.608052253723145,355.262023925781,0.0333748236298561,233.454635620117,290.083129882812
-InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,336.332824707031,478.615814208984,3037.34790039062,28.0046424865723,169.093566894531,-1131.61486816406,1610.3359375,-49.4307441711426,25.2810535430908,82.7606811523438,46.4598655700684,733.651489257812,0.103633172810078,0.412704318761826,70.3461303710938,0.187310442328453,3.38815569877625,-1.38857209682465,372.566772460938,0.0652237832546234,-0.0606550425291061,-1253.52661132812,10.0,0.396793037652969,-54.7560386657715,0.812689542770386,0.587295711040497,6.0,1.97599685192108,530.178283691406,0.0310216508805752,157.611511230469,1783.8212890625
-InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,196.406921386719,113.251335144043,553.341796875,13.1680955886841,0.0,-195.303024291992,112.614807128906,-21.7951831817627,7.32764339447021,52.3349952697754,12.6120700836182,556.469482421875,0.145009070634842,0.634269952774048,40.0279312133789,0.0,8.28996753692627,-0.630704998970032,352.951843261719,0.171152427792549,-0.0703846365213394,-350.968078613281,0.0,0.0,-39.1669006347656,1.0,0.365730047225952,0.0,0.363674461841583,203.517608642578,0.0236636456102133,-149.434234619141,202.373733520508
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,282.083374023438,141.582809448242,875.986694335938,23.5567646026611,63.6549835205078,-379.632232666016,190.544372558594,-32.2578544616699,15.3330144882202,73.1158828735352,11.9388628005981,587.241455078125,0.277961194515228,0.66581517457962,42.3431358337402,0.0977958664298058,4.49629878997803,-0.896064519882202,433.376708984375,0.225426197052002,-0.0761397927999496,-583.245239257812,1.0,5.72110557556152,-49.5591201782227,0.902204155921936,0.33418482542038,1.0,0.449751228094101,217.519714355469,0.0361912623047829,-215.856994628906,292.741455078125
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,59.4193267822266,66.0284042358398,296.995513916016,13.1398954391479,30.9839572906494,-49.8248748779297,55.3667831420898,-8.70349884033203,4.65396738052368,37.7131385803223,7.68003511428833,323.202056884766,0.328821033239365,0.473658055067062,14.7599649429321,0.0874793380498886,10.1881771087646,-0.397176384925842,167.763046264648,0.231578692793846,-0.0693794786930084,-140.67431640625,3.0,0.218485131859779,-24.5732421875,0.91252064704895,0.52634197473526,2.0,0.441353410482407,186.422958374023,0.0370988547801971,18.6599063873291,156.321197509766
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,80.5105590820312,153.865600585938,657.594482421875,17.9341926574707,52.7256927490234,-109.358932495117,208.998413085938,-15.6802749633789,8.68237590789795,50.3231468200684,30.232105255127,431.3984375,0.222961068153381,0.343510001897812,34.115894317627,0.108909450471401,3.07959389686584,-0.46659579873085,166.301483154297,0.242115512490273,-0.0669021755456924,-225.890289306641,4.0,2.32965803146362,-32.3889541625977,0.891090571880341,0.656489968299866,1.0,0.891722083091736,317.822631835938,0.0370446182787418,151.52116394043,431.704193115234
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,133.669982910156,183.613677978516,526.129272460938,18.5442581176758,38.5826835632324,-124.85400390625,171.503753662109,-12.177472114563,10.4455986022949,40.163143157959,16.6248989105225,524.696716308594,0.323779463768005,0.421294867992401,36.1751022338867,0.0684965327382088,12.0345478057861,-0.393509089946747,237.306716918945,0.132862970232964,-0.0383803956210613,-221.655563354492,2.0,3.15082335472107,-21.6188850402832,0.931503474712372,0.578705132007599,1.0,0.540537655353546,325.97265625,0.0329219549894333,88.6659545898438,304.473693847656
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,108.33895111084,107.201286315918,896.187377929688,20.1121196746826,137.203063964844,-209.131423950195,206.935317993164,-16.4592380523682,9.33731555938721,55.564510345459,26.275276184082,327.06005859375,0.162312388420105,0.50263911485672,29.6367225646973,0.295528680086136,0.688391208648682,-0.970266222953796,233.356796264648,0.232512667775154,-0.0763627141714096,-450.458831787109,6.0,0.555045068264008,-35.452392578125,0.704471290111542,0.49736088514328,3.0,0.960077464580536,230.906311035156,0.0433205179870129,-2.45048308372498,445.728546142578
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,476.352478027344,662.682312011719,2834.20043945312,58.8254508972168,309.485534667969,-1264.99987792969,1759.81665039062,-82.257438659668,62.7817993164062,135.899230957031,25.2497253417969,757.770202636719,0.135113060474396,0.418207138776779,55.2942733764648,0.289982557296753,3.86325788497925,-1.11058938503265,446.333953857422,0.11162219196558,-0.0722167938947678,-1185.28283691406,6.0,2.62575483322144,-77.0737838745117,0.710017442703247,0.581792831420898,3.0,1.54500699043274,620.921752929688,0.0551184229552746,174.587783813477,1648.91760253906
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,148.580902099609,326.518218994141,1152.71166992188,26.3633899688721,64.7522659301758,-248.480072021484,546.054504394531,-21.5677032470703,18.1716079711914,57.6538352966309,35.6897621154785,624.522094726562,0.204955026507378,0.312736630439758,50.0242385864258,0.0939426645636559,2.27054882049561,-0.523006856441498,215.561340332031,0.182491928339005,-0.0453962162137032,-360.495178222656,3.0,5.00848245620728,-31.2904472351074,0.906057357788086,0.687263369560242,0.0,1.14934861660004,473.713012695312,0.038248036056757,258.151672363281,792.216552734375
-InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,109.80640411377,197.663513183594,1046.162109375,27.8872756958008,70.332405090332,-207.169281005859,372.927307128906,-18.064115524292,15.4634857177734,60.464599609375,18.6752414703369,484.167297363281,0.14729805290699,0.357128947973251,32.0447578430176,0.126839399337769,0.906701743602753,-0.673787176609039,198.027893066406,0.0990271121263504,-0.0587508417665958,-373.614776611328,6.0,0.149484917521477,-32.5773239135742,0.873160600662231,0.642871081829071,0.0,1.21289050579071,356.471801757812,0.050292681902647,158.443923950195,672.54736328125
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,55.8944244384766,71.3754119873047,170.796859741211,11.8808212280273,0.0,-26.7599697113037,34.1716346740723,-3.62357592582703,4.23847103118896,22.0380363464355,8.74565601348877,356.748992919922,0.20497927069664,0.439180463552475,19.4143447875977,0.0,4.93143606185913,-0.210261672735214,156.677185058594,0.130218967795372,-0.0284716002643108,-75.0106353759766,0.0,1.80908608436584,-10.1572141647339,1.0,0.560819566249847,0.0,0.268497496843338,200.071807861328,0.0333030298352242,43.3946228027344,95.7862167358398
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,26.2719268798828,33.0994720458984,64.6534423828125,6.40444898605347,0.0,-6.97099781036377,8.78261947631836,-3.48549890518188,1.56052386760712,20.7090682983398,4.53562116622925,243.662460327148,0.5,0.442501395940781,6.46437883377075,0.0,26.3144702911377,-0.117413401603699,107.820983886719,0.333176523447037,-0.0587067008018494,-28.6092376708984,0.0,3.37390065193176,-14.3046188354492,1.0,0.557498574256897,0.0,0.147926777601242,135.841491699219,0.0262841023504734,28.0205020904541,36.0442047119141
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,,,,,,,,,,13.5580348968506,,,,26.821964263916,,,,,,,,3.0,,,,,1.0,,,,,
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,11.3648300170898,62.2075157165527,157.981506347656,14.6518859863281,34.1942710876465,-6.61929750442505,36.2319602966309,-2.57551908493042,3.97421026229858,24.147159576416,7.42565584182739,237.047958374023,0.465259522199631,0.15447148680687,11.0543441772461,0.126065447926521,8.76993560791016,-0.0899699106812477,41.8991928100586,0.241393774747849,-0.0350066162645817,-24.4036388397217,2.0,5.82073593139648,-9.49527263641357,0.87393456697464,0.845528483390808,2.0,0.492467075586319,229.343032836914,0.0540177188813686,187.44384765625,133.577865600586
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,49.1901664733887,68.6977310180664,285.95068359375,18.8290481567383,41.4395713806152,-40.9670639038086,57.2135543823242,-7.57400798797607,6.46491718292236,40.8883171081543,6.75244903564453,301.908508300781,0.363095372915268,0.417262226343155,19.607551574707,0.120692603290081,7.74248600006104,-0.347508668899536,143.266174316406,0.149083182215691,-0.0642475485801697,-119.316429138184,2.0,3.33430361747742,-22.0592708587646,0.879307389259338,0.582737743854523,2.0,0.485321700572968,200.081878662109,0.0548395365476608,56.8157043457031,166.63427734375
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,129.682678222656,150.937164306641,789.995544433594,23.9015312194824,28.5643005371094,-193.395965576172,225.092819213867,-21.6719875335693,12.6614933013916,64.8124771118164,19.0332775115967,501.171325683594,0.238945618271828,0.462129384279251,26.8407230377197,0.0539218038320541,3.0077657699585,-0.689174234867096,244.806411743164,0.0990718379616737,-0.0772289931774139,-365.080169677734,3.0,0.149552434682846,-40.9109497070312,0.946078181266785,0.537870585918427,0.0,0.802127242088318,284.929229736328,0.0451197363436222,40.1228256225586,424.915374755859
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,47.0799560546875,80.3092727661133,399.411376953125,18.8997039794922,107.769264221191,-52.6853828430176,89.8710403442383,-9.18342304229736,6.74561262130737,44.6296119689941,11.5920696258545,249.147018432617,0.300135612487793,0.369575649499893,23.7499294281006,0.301945507526398,10.6758546829224,-0.413577973842621,131.907562255859,0.197282612323761,-0.0720894783735275,-147.612716674805,3.0,4.64361047744751,-25.729907989502,0.698054492473602,0.630424380302429,3.0,0.705483794212341,225.008712768555,0.052952766418457,93.1011581420898,251.79866027832
-InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,171.25910949707,200.640106201172,776.276306152344,24.0408725738525,93.2520980834961,-218.000442504883,255.400329589844,-27.4430465698242,14.6609745025635,69.041618347168,16.787691116333,516.583312988281,0.272582799196243,0.460498720407486,35.6503105163574,0.152913555502892,11.9314985275269,-0.586181461811066,280.828430175781,0.0975557118654251,-0.0737916231155396,-357.474212646484,3.0,3.16166353225708,-45.0007438659668,0.847086429595947,0.539501309394836,1.0,0.686746060848236,329.006988525391,0.0394219011068344,48.1785736083984,418.802062988281
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,53.3348731994629,48.5037002563477,198.593902587891,16.0421562194824,24.007682800293,-33.1910514831543,30.1845455169678,-9.09010696411133,5.11939811706543,44.5269355773926,7.12882804870605,295.113891601562,0.542313277721405,0.523719727993011,11.3491716384888,0.0752305239439011,13.0196857452393,-0.325918287038803,167.130264282227,0.240013495087624,-0.089259959757328,-104.007553100586,1.0,0.996349334716797,-28.4847793579102,0.924769461154938,0.476280242204666,0.0,0.296396017074585,151.991302490234,0.0502697341144085,-15.1389665603638,94.5863571166992
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,42.9933967590332,79.0225677490234,369.789215087891,22.8656826019287,97.2162017822266,-45.5142784118652,83.6559906005859,-9.37444019317627,7.9871621131897,49.7028732299805,8.61044883728027,252.091644287109,0.258414387702942,0.352358788251877,19.3295516967773,0.27831095457077,8.54420375823975,-0.373019069433212,123.081687927246,0.230724766850471,-0.076829619705677,-130.298477172852,4.0,1.94460344314575,-26.8371887207031,0.72168904542923,0.647641241550446,2.0,0.685615122318268,226.226150512695,0.0654599741101265,103.144470214844,239.490737915039
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,130.307632446289,418.872344970703,1197.69714355469,28.33713722229,17.3995971679688,-210.600555419922,676.973022460938,-9.76909351348877,20.9997100830078,41.5196113586426,35.5990028381348,723.667175292969,0.212925404310226,0.2372767329216,66.9990005493164,0.0234791208058596,2.24363327026367,-0.383481860160828,175.837905883789,0.0467898212373257,-0.0177885107696056,-284.185668945312,1.0,0.273694694042206,-13.1824741363525,0.976520895957947,0.7627232670784,0.0,1.2326979637146,565.228881835938,0.0382383055984974,389.390960693359,913.511474609375
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,92.8682174682617,0.0,201.849624633789,0.0,0.0,-61.5122337341309,0.0,-10.2520389556885,0.0,33.6416053771973,2.51999998092651,304.742858886719,0.16666667163372,1.0,16.6000003814697,0.0,8.48928165435791,-0.662360489368439,304.742858886719,0.5,-0.110393412411213,-201.849624633789,0.0,0.0,-33.6416053771973,1.0,0.0,0.0,0.0,0.0,0.0,-304.742858886719,0.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,93.2197875976562,109.611755371094,615.241271972656,21.7098236083984,25.7414245605469,-127.346153259277,149.738967895508,-11.4612588882446,9.77741527557373,47.1584625244141,12.2816562652588,424.626800537109,0.20823435485363,0.459592163562775,30.0783443450928,0.0571563951671124,0.441576570272446,-0.627841949462891,206.985717773438,0.104883171617985,-0.0565062910318375,-282.760070800781,3.0,2.37359595298767,-25.4486389160156,0.942843616008759,0.540407836437225,2.0,0.738242983818054,243.382522583008,0.0482046045362949,36.3968086242676,332.481201171875
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,90.0093688964844,152.623306274414,736.536376953125,29.8970985412598,97.2224731445312,-134.588287353516,228.213012695312,-16.0804538726807,14.7266397476196,62.5426216125488,12.6648979187012,395.355102539062,0.201304972171783,0.370969712734222,34.8551025390625,0.197374954819679,4.4704065322876,-0.554699778556824,182.731353759766,0.0829052925109863,-0.0662748888134956,-273.232666015625,4.0,1.29299449920654,-32.6455268859863,0.802625060081482,0.629030287265778,4.0,0.940569996833801,309.846221923828,0.0606952048838139,127.114860534668,463.303680419922
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,68.2801284790039,16.2471618652344,98.6959228515625,8.63898277282715,22.0140552520752,-23.1790218353271,5.51541566848755,-7.61916828155518,2.51166152954102,34.8454856872559,3.22320699691772,268.721710205078,0.36738058924675,0.807787954807281,9.83679294586182,0.0757184252142906,24.3019962310791,-0.274219363927841,234.852874755859,0.710292398929596,-0.0901385545730591,-79.7253799438477,0.0,15.6364164352417,-26.2065029144287,0.924281597137451,0.192212015390396,0.0,0.0652501136064529,55.8829116821289,0.0297142062336206,-178.969955444336,18.9705429077148
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,53.1971588134766,64.778938293457,266.741180419922,11.4185352325439,10.7365322113037,-41.3125,50.3068237304688,-6.15312337875366,3.92199850082397,29.33278465271,10.8244485855103,332.739959716797,0.445908278226852,0.450914710760117,20.4935512542725,0.0312584191560745,4.78750848770142,-0.350176870822906,154.878601074219,0.201315388083458,-0.052155677229166,-120.277519226074,0.0,0.60778534412384,-17.914249420166,0.968741595745087,0.549085319042206,0.0,0.426415383815765,188.597885131836,0.0332440100610256,33.7192878723145,146.463653564453
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,29.64231300354,87.290771484375,286.873229980469,18.439432144165,33.0334854125977,-24.8675727844238,73.2301025390625,-4.49192571640015,6.3054518699646,31.5754528045654,11.0948629379272,308.921325683594,0.413690388202667,0.253498077392578,20.2231369018555,0.0966019108891487,5.13670444488525,-0.212664976716042,86.6848831176758,0.148024991154671,-0.0384144969284534,-72.721809387207,1.0,3.83784985542297,-13.136022567749,0.903398096561432,0.746501922607422,1.0,0.626256465911865,255.269912719727,0.0539235919713974,168.585021972656,214.151412963867
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,60.3217163085938,87.0493850708008,484.545288085938,31.5035247802734,167.953186035156,-76.1380767822266,109.873741149902,-12.2979516983032,12.0938711166382,63.5386657714844,8.3836555480957,215.936264038086,0.259614020586014,0.409318506717682,21.4583435058594,0.437504053115845,7.11995267868042,-0.516641855239868,157.133041381836,0.230241656303406,-0.0834488645195961,-198.333343505859,4.0,6.97288036346436,-32.0351409912109,0.562495946884155,0.590681493282318,3.0,0.745558261871338,226.756393432617,0.0820640549063683,69.6233444213867,286.211944580078
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,21.2227096557617,99.7050018310547,160.656295776367,8.74462413787842,0.0,-9.80473041534424,46.0629501342773,-2.52284932136536,3.04091358184814,15.9994735717773,14.7364835739136,347.746612548828,0.346630871295929,0.175499141216278,21.5635166168213,0.0,2.14391565322876,-0.0810792669653893,61.0292320251465,0.104547642171383,-0.0208624582737684,-28.1950397491455,1.0,1.50795078277588,-7.25484943389893,1.0,0.824500858783722,0.0,0.380913108587265,286.717376708984,0.0251465402543545,225.68815612793,132.461242675781
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,11.3952379226685,50.9114151000977,187.692901611328,12.1033611297607,45.6516189575195,-8.56848526000977,38.2821044921875,-4.28424263000488,3.02115654945374,29.2668991088867,12.5776557922363,203.961395263672,0.5,0.182889580726624,13.978343963623,0.182889580726624,11.4912214279175,-0.13752119243145,45.6516189575195,0.0938867479562759,-0.0687605962157249,-34.327075958252,2.0,0.283450722694397,-17.163537979126,0.817110419273376,0.817110419273376,0.0,0.614414393901825,203.961395263672,0.0484885014593601,158.309768676758,153.365829467773
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,44.3457183837891,133.413955688477,459.907562255859,15.9656391143799,67.5305404663086,-48.373291015625,145.530883789062,-8.06748294830322,6.73136186599731,35.1003303527832,17.4476909637451,354.085021972656,0.319197446107864,0.249470084905624,28.9723091125488,0.160170897841454,9.68125534057617,-0.272127479314804,105.180465698242,0.200870364904404,-0.0453842133283615,-114.733177185059,2.0,2.47512078285217,-19.1346893310547,0.839829087257385,0.750529944896698,1.0,0.818694651126862,316.435089111328,0.0378677658736706,211.254623413086,345.174377441406
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,143.78271484375,299.963012695312,847.474853515625,23.6953372955322,41.5868339538574,-182.92219543457,381.616760253906,-11.2420568466187,15.7844686508179,40.5716934204102,26.9173469543457,624.555603027344,0.235096111893654,0.324020504951477,47.2226524353027,0.0624293424189091,7.04186248779297,-0.412223011255264,215.843811035156,0.147186368703842,-0.0253344550728798,-274.599243164062,3.0,3.01837110519409,-16.8763561248779,0.937570631504059,0.675979495048523,1.0,0.859989702701569,450.298614501953,0.0355709753930569,234.454803466797,572.875610351562
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,73.8811950683594,166.205337524414,721.659301757812,26.7453556060791,63.4405364990234,-108.813362121582,244.789779663086,-12.1833457946777,13.1048564910889,51.6100234985352,17.7181053161621,426.545715332031,0.212946712970734,0.307727366685867,34.8618965148926,0.129474118351936,4.50315141677856,-0.453225612640381,150.782180786133,0.127654105424881,-0.0507456436753273,-222.074325561523,5.0,4.84875679016113,-24.8646678924561,0.870525896549225,0.692272663116455,3.0,1.01958978176117,339.204071044922,0.0545838922262192,188.421890258789,499.584991455078
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,109.785034179688,130.789855957031,772.229187011719,25.1961898803711,159.161376953125,-172.847946166992,205.918380737305,-22.197696685791,12.3583364486694,70.452880859375,10.6616563796997,331.322967529297,0.22842188179493,0.456344544887543,33.1823425292969,0.324498385190964,8.20955753326416,-0.718478739261627,223.829849243164,0.138346612453461,-0.0922693833708763,-352.402587890625,2.0,3.87766671180725,-45.2566871643066,0.675501644611359,0.543655455112457,2.0,0.855942964553833,266.654479980469,0.0513700172305107,42.8246459960938,419.826629638672
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,50.132137298584,6.13201093673706,75.5463333129883,2.49348020553589,0.56607574224472,-15.9666481018066,1.95299196243286,-5.28481149673462,0.591455161571503,24.7733993530273,4.09320688247681,236.634582519531,0.406662255525589,0.891013860702515,10.7067928314209,0.00238648476079106,26.8186893463135,-0.283780157566071,211.349075317383,0.706184029579163,-0.0939285755157471,-67.3128356933594,0.0,0.399753630161285,-22.2799205780029,0.997613489627838,0.108986109495163,0.0,0.0347111262381077,25.8515777587891,0.010512113571167,-185.497497558594,8.23350143432617
-InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,133.286376953125,156.358856201172,469.341583251953,18.0677700042725,0.0,-116.236259460449,136.357269287109,-6.09491920471191,9.72383880615234,29.3926792144775,15.3048982620239,538.18701171875,0.0701382607221603,0.460171163082123,48.055103302002,0.0,0.974943101406097,-0.401305615901947,247.658126831055,0.0722237750887871,-0.0210427045822144,-215.977462768555,0.0,0.934676587581635,-11.3249101638794,1.0,0.539828836917877,0.0,0.47077339887619,290.528869628906,0.0335715487599373,42.8707313537598,253.364120483398
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,87.6981887817383,301.651306152344,972.184753417969,20.6388454437256,79.2533340454102,-136.637405395508,469.985229492188,-16.8947734832764,12.8782014846802,47.7147254943848,34.4417953491211,544.725402832031,0.189779549837112,0.225242853164673,59.7962036132812,0.127012863755226,0.643160045146942,-0.350937694311142,140.546752929688,0.166522175073624,-0.0433923080563545,-218.977661132812,3.0,0.345635235309601,-27.0758800506592,0.872987151145935,0.774757146835327,0.0,1.20710372924805,483.432006835938,0.0330761969089508,342.88525390625,753.207092285156
-InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,264.55517578125,449.449615478516,1632.85571289062,30.579610824585,192.329788208008,-511.226684570312,868.516906738281,-43.5768356323242,25.8394069671631,82.1505661010742,27.8825531005859,652.658264160156,0.186586499214172,0.370522975921631,50.359447479248,0.227612435817719,6.48811483383179,-0.715998947620392,313.087463378906,0.152121692895889,-0.0610315762460232,-605.010559082031,3.0,2.18151426315308,-51.5709533691406,0.772387564182281,0.629477024078369,2.0,1.21640205383301,531.900573730469,0.0361894033849239,218.813095092773,1027.84521484375
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,116.665260314941,106.958023071289,536.872009277344,20.5568943023682,37.6991119384766,-132.450561523438,121.429893493652,-14.5851278305054,9.72111320495605,51.3995475769043,10.4520702362061,435.189117431641,0.264956295490265,0.521704435348511,34.3479309082031,0.0797209739685059,4.99430847167969,-0.592293262481689,246.707901000977,0.10936301201582,-0.06522186845541,-280.088531494141,2.0,2.45804333686829,-30.8426532745361,0.920279026031494,0.478295534849167,2.0,0.543010950088501,226.18034362793,0.0434709340333939,-20.5275592803955,256.783477783203
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,152.768737792969,252.218048095703,1000.48529052734,26.5599498748779,110.687683105469,-240.173324584961,396.521209716797,-20.9325313568115,16.9023723602295,59.4527854919434,19.3361053466797,525.698059082031,0.221474170684814,0.377219080924988,41.3058967590332,0.173931747674942,5.35492563247681,-0.593039870262146,240.056838989258,0.139373287558556,-0.0516869463026524,-377.402130126953,5.0,2.93214464187622,-32.8928375244141,0.826068222522736,0.622780919075012,2.0,0.979096651077271,396.328887939453,0.041735615581274,156.272064208984,623.083129882812
-InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,100.13077545166,110.283584594727,423.083068847656,17.8626956939697,63.0716133117676,-92.3539657592773,101.718238830566,-13.2819709777832,8.19378757476807,46.8177795410156,21.7952766418457,395.637847900391,0.311814188957214,0.475874245166779,39.7447242736816,0.137497961521149,10.887020111084,-0.438914716243744,218.288024902344,0.210690677165985,-0.0631229281425476,-201.334335327148,6.0,4.43275213241577,-28.9550838470459,0.862502038478851,0.524125754833221,3.0,0.483418703079224,240.421432495117,0.0389411970973015,22.1334209442139,221.748733520508
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,51.0590896606445,71.5897369384766,206.255401611328,16.3922786712646,21.2941074371338,-30.0709190368652,42.1623115539551,-6.22658777236938,5.74078178405762,34.1717338562012,6.31924200057983,328.918426513672,0.51353257894516,0.416303128004074,17.8407573699951,0.0608033835887909,10.9352178573608,-0.245179027318954,145.794570922852,0.210716232657433,-0.050767607986927,-85.8647689819336,1.0,6.30231332778931,-17.7794532775879,0.939196586608887,0.583696901798248,1.0,0.34376448392868,204.41796875,0.0468066595494747,58.6233940124512,120.390640258789
-InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,123.825912475586,105.391235351562,740.217712402344,27.5738887786865,109.601119995117,-191.446502685547,162.944763183594,-17.6892719268799,13.2014484405518,64.5215072631836,13.8336563110352,369.165161132812,0.185972943902016,0.540212213993073,27.0223445892334,0.228924065828323,1.58359313011169,-0.835218966007233,258.635406494141,0.152077406644821,-0.0771725550293922,-399.874664306641,2.0,1.28652727603912,-36.9476165771484,0.771075963973999,0.459787756204605,3.0,0.710875153541565,220.130874633789,0.0575936324894428,-38.5045280456543,340.343048095703
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,23.2033061981201,77.0136337280273,265.251159667969,18.1089553833008,85.809326171875,-19.4418048858643,64.5289077758789,-5.78899335861206,5.73276233673096,36.3955345153809,11.8900699615479,230.761276245117,0.338021546602249,0.231530770659447,16.7099304199219,0.271059036254883,15.4312305450439,-0.19399718940258,73.2958374023438,0.241918325424194,-0.0577646195888519,-61.4138069152832,3.0,6.00271606445312,-18.2865791320801,0.728940963745117,0.768469214439392,1.0,0.643892228603363,243.274765014648,0.0572035275399685,169.978927612305,203.837356567383
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,157.003524780273,221.248352050781,538.898681640625,35.1956367492676,59.0218048095703,-137.570709228516,193.863739013672,-14.2480888366699,21.6460876464844,58.3624382019043,10.9320697784424,556.000061035156,0.425906836986542,0.415076673030853,25.0699291229248,0.0959670022130013,9.58218097686768,-0.363701313734055,255.281219482422,0.242122560739517,-0.0376682542264462,-223.684265136719,1.0,8.84316349029541,-23.1668014526367,0.904033005237579,0.584923326969147,1.0,0.51252555847168,359.740631103516,0.0572266466915607,104.459411621094,315.214385986328
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,31.2033748626709,94.030029296875,176.917541503906,13.3298473358154,63.9107513427734,-15.5995607376099,47.0086059570312,-4.886559009552,4.71721076965332,27.1382369995117,10.9320697784424,289.972564697266,0.780284762382507,0.249161750078201,14.5099296569824,0.180598378181458,23.3549251556396,-0.12456389516592,88.174186706543,0.421008199453354,-0.0390196107327938,-44.0810852050781,1.0,14.3056344985962,-13.8083896636963,0.819401621818542,0.750838220119476,1.0,0.375367969274521,265.709136962891,0.0376673489809036,177.534942626953,132.836456298828
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,69.7170562744141,3.00213217735291,114.20630645752,2.35744118690491,11.1328229904175,-29.5259990692139,1.27143847942352,-7.38149976730347,0.635719239711761,29.730297088623,1.67999994754791,258.532135009766,0.25,0.958716094493866,12.2399997711182,0.041283905506134,16.0765762329102,-0.406027644872665,258.532135009766,0.5,-0.101506911218166,-109.491424560547,0.0,2.35864877700806,-27.3728561401367,0.958716094493866,0.041283905506134,0.0,0.0174842234700918,11.1328229904175,0.00874211173504591,-247.399307250977,4.71488237380981
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,100.81364440918,50.5295372009277,296.159393310547,16.6480255126953,68.1937942504883,-76.7473526000977,38.467098236084,-14.3903732299805,6.4765567779541,53.6385612487793,4.53962087631226,320.834716796875,0.46854367852211,0.666126132011414,19.9023780822754,0.175292521715164,13.1701259613037,-0.507108092308044,259.142059326172,0.286295801401138,-0.0950843840837479,-197.279510498047,0.0,11.4762105941772,-36.990535736084,0.824707448482513,0.333873897790909,1.0,0.254171311855316,129.886459350586,0.0427938438951969,-129.255584716797,98.8798904418945
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,55.4785003662109,53.8672637939453,164.531036376953,10.4788808822632,0.0,-27.6039714813232,26.802282333374,-5.16966867446899,3.46510076522827,26.1125793457031,6.72203493118286,330.674713134766,0.254671931266785,0.507367610931396,16.5979652404785,0.0,11.4956359863281,-0.25244665145874,167.773635864258,0.254047274589539,-0.0472781807184219,-83.4777221679688,0.0,1.67778337001801,-15.6336994171143,1.0,0.492632389068604,0.0,0.245114952325821,162.901062011719,0.0316893942654133,-4.87256908416748,81.0533142089844
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,49.3665351867676,40.2294654846191,140.754913330078,7.55137157440186,0.0,-23.2141036987305,18.9174919128418,-7.83197593688965,2.26032114028931,33.7167510986328,7.39924192428589,299.325897216797,0.359306991100311,0.550990402698517,15.4007577896118,0.0,26.5131645202637,-0.259097546339035,164.925689697266,0.142974570393562,-0.0874143466353416,-77.5546035766602,0.0,0.346219509840012,-26.1653804779053,1.0,0.449009627103806,0.0,0.211142137646675,134.400207519531,0.0252279248088598,-30.5254821777344,63.2003135681152
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,53.8880805969238,94.5157852172852,374.270202636719,18.3077163696289,57.2563285827637,-52.354663848877,91.8262786865234,-7.80367231369019,7.05272197723389,38.5647773742676,11.5920696258545,327.975891113281,0.357497870922089,0.363117784261703,23.7499294281006,0.148628085851669,11.9119262695312,-0.352785050868988,139.884658813477,0.225571036338806,-0.0525840260088444,-135.904159545898,3.0,5.39928102493286,-20.2570610046387,0.851371884346008,0.636882245540619,2.0,0.618759393692017,245.347549438477,0.047523844987154,105.462890625,238.36604309082
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,178.687072753906,155.713897705078,905.723388671875,17.8664932250977,16.9508228302002,-279.869110107422,243.887313842773,-23.4887199401855,10.3317308425903,58.4851531982422,23.4058971405029,561.323303222656,0.170457869768143,0.534349739551544,40.394100189209,0.0293127819895744,0.0,-0.836926698684692,309.000640869141,0.266108602285385,-0.0702411830425262,-483.973083496094,1.0,4.51075983047485,-40.6186599731445,0.970687210559845,0.465650260448456,0.0,0.729325950145721,269.273498535156,0.030896233394742,-39.7271308898926,421.750335693359
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,79.409538269043,66.8367385864258,341.982208251953,17.0177745819092,57.2555274963379,-71.0123291015625,59.7690467834473,-12.9959716796875,6.50796413421631,51.0011367797852,6.07924222946167,325.166076660156,0.33808359503746,0.542985022068024,21.1207580566406,0.149718344211578,12.9246845245361,-0.485566765069962,207.649200439453,0.138910114765167,-0.0888636112213135,-185.691207885742,2.0,2.27707529067993,-33.9833641052246,0.850281655788422,0.457014977931976,2.0,0.408687651157379,174.772399902344,0.0445000343024731,-32.8768005371094,156.290985107422
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,160.835327148438,223.446701049805,854.158203125,24.7536773681641,89.5288238525391,-221.612731933594,307.884063720703,-20.4442520141602,15.3449239730835,57.7333374023438,16.0148620605469,530.376037597656,0.243494555354118,0.418534606695175,26.2671375274658,0.144423484802246,8.32827281951904,-0.576692938804626,259.451629638672,0.160020217299461,-0.0532011650502682,-357.494750976562,4.0,4.57010793685913,-32.9796600341797,0.855576515197754,0.581465423107147,3.0,0.801192998886108,360.453216552734,0.0399314127862453,101.001586914062,496.663421630859
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,49.7362442016602,85.5568466186523,198.017608642578,14.8026857376099,27.1256885528564,-26.7755851745605,46.0596618652344,-7.62044906616211,5.4447546005249,35.5204429626465,8.29924201965332,340.696411132812,0.489779651165009,0.367618501186371,17.8407573699951,0.0737467631697655,13.2856111526489,-0.197908014059067,135.218200683594,0.155686259269714,-0.0563254877924919,-72.7949371337891,1.0,3.58530688285828,-20.7177581787109,0.926253259181976,0.632381498813629,0.0,0.340443581342697,232.603881835938,0.0402441471815109,97.3856735229492,125.222671508789
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,71.8086547851562,244.991348266602,802.068298339844,22.0139503479004,15.8748607635498,-102.328247070312,349.115814208984,-5.57216262817383,12.390549659729,31.9138603210449,29.2665538787842,546.975036621094,0.254213362932205,0.226668730378151,47.5914459228516,0.0282044298946857,0.0,-0.323005825281143,127.580467224121,0.0930694490671158,-0.017588896676898,-181.803802490234,3.0,0.0,-9.89990901947021,0.971795558929443,0.77333128452301,0.0,1.10200691223145,435.269439697266,0.0391115844249725,307.68896484375,620.264465332031
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,155.160537719727,231.081390380859,1197.84350585938,26.6947174072266,130.064315795898,-299.055419921875,445.384765625,-24.3220252990723,16.5903301239014,65.8301391601562,25.9757251739502,491.419342041016,0.171673163771629,0.401718527078629,46.6262741088867,0.209280341863632,2.81120753288269,-0.774269700050354,249.661499023438,0.139542371034622,-0.0629709586501122,-481.195953369141,5.0,1.18048477172852,-39.1354217529297,0.79071968793869,0.598281443119049,3.0,1.15312385559082,371.822143554688,0.0429532080888748,122.160652160645,716.647583007812
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,156.961608886719,205.739776611328,619.88427734375,12.9732103347778,27.6924266815186,-161.558364868164,211.765045166016,-17.981559753418,7.81307649612427,42.8306617736816,24.6425189971924,574.554504394531,0.259790331125259,0.432757139205933,38.0974807739258,0.0459818467497826,6.45892000198364,-0.445430785417557,260.626678466797,0.25451523065567,-0.0495767593383789,-268.259338378906,2.0,0.720374405384064,-29.8574523925781,0.954018175601959,0.567242860794067,0.0,0.583855032920837,341.620300292969,0.0215413477271795,80.9936218261719,351.624908447266
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,21.2077827453613,52.2377052307129,260.733612060547,25.0929927825928,67.6816864013672,-20.4037380218506,50.2572326660156,-5.3808536529541,6.80040836334229,44.9479331970215,7.21924209594727,203.326599121094,0.288775503635406,0.288755416870117,11.9207582473755,0.249740287661552,11.3033313751221,-0.277807921171188,78.2551116943359,0.196890890598297,-0.0732632279396057,-75.2882461547852,4.0,7.81399965286255,-19.8549423217773,0.750259697437286,0.711244583129883,4.0,0.684279382228851,192.753173828125,0.0925912335515022,114.498062133789,185.445373535156
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,29.4278869628906,76.0947113037109,188.647827148438,22.6898136138916,138.173080444336,-17.0898456573486,44.1909713745117,-8.37005710601807,7.37061405181885,48.4563255310059,7.24682807922363,186.669342041016,0.542436063289642,0.278877586126328,9.55117225646973,0.425354152917862,18.6456928253174,-0.1619543582201,90.5912704467773,0.454169511795044,-0.0793200433254242,-52.6096496582031,2.0,21.6102066040039,-25.7665138244629,0.574645817279816,0.721122443675995,0.0,0.41878205537796,234.251159667969,0.0698486790060997,143.659881591797,136.038177490234
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,200.866058349609,348.941040039062,1032.0595703125,14.543966293335,51.1987571716309,-279.580017089844,485.681610107422,-17.1860103607178,10.7842025756836,37.7216415405273,33.7542114257812,690.291015625,0.237873703241348,0.365339130163193,56.807788848877,0.0690485015511513,5.79886341094971,-0.508505642414093,270.895233154297,0.190481677651405,-0.0312582552433014,-377.0517578125,2.0,0.179711759090424,-23.177677154541,0.930951476097107,0.634660840034485,1.0,0.883367240428925,470.594543457031,0.0196145195513964,199.699310302734,655.0078125
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,66.0249328613281,89.511604309082,583.249206542969,29.9634819030762,221.778900146484,-97.6440811157227,132.378448486328,-17.1110591888428,11.8170347213745,73.3505859375,9.70365619659424,172.602310180664,0.241906017065048,0.424497902393341,24.3823432922363,0.562346518039703,6.76520299911499,-0.627788722515106,167.414001464844,0.191587507724762,-0.110013112425804,-247.588073730469,2.0,2.98848366737366,-43.3871040344238,0.437653481960297,0.575502097606659,3.0,0.851108372211456,226.967208862305,0.0759759396314621,59.5532073974609,335.6611328125
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,45.7709922790527,85.0329666137695,283.407409667969,19.3395214080811,105.138633728027,-35.8666725158691,66.6328048706055,-7.86329174041748,6.99449157714844,41.081241607666,11.6196556091309,256.529663085938,0.354353904724121,0.34992054104805,22.7783432006836,0.29070457816124,7.23567485809326,-0.27420175075531,126.555168151855,0.340491086244583,-0.0601150915026665,-99.1700744628906,1.0,11.7894926071167,-21.7417221069336,0.709295392036438,0.650079429149628,0.0,0.509409725666046,235.113128662109,0.0534730888903141,108.557960510254,184.237335205078
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,44.3050193786621,83.2285461425781,378.057769775391,22.9378852844238,96.2562713623047,-46.9028053283691,88.1085815429688,-9.74334144592285,8.19154167175293,50.2211074829102,8.61044883728027,260.862152099609,0.258414387702942,0.34739887714386,19.3295516967773,0.269536018371582,10.1559009552002,-0.367768347263336,124.062538146973,0.230724766850471,-0.0763982459902763,-131.336853027344,4.0,0.943277776241302,-27.2832221984863,0.730463981628418,0.65260112285614,2.0,0.690865874290466,233.055877685547,0.0642304793000221,108.99333190918,246.720916748047
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,95.4702835083008,143.616973876953,515.282775878906,24.166576385498,56.5486679077148,-100.60871887207,151.346786499023,-12.1833782196045,11.8166217803955,49.0832176208496,14.078483581543,432.416839599609,0.286995559930801,0.399311453104019,34.2215156555176,0.115649610757828,5.61260414123535,-0.420803368091583,195.249526977539,0.117761731147766,-0.0509578734636307,-205.758331298828,2.0,3.5690290927887,-24.9166412353516,0.884350419044495,0.600688517093658,2.0,0.633019030094147,293.715972900391,0.0494238883256912,98.4664459228516,309.524475097656
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,83.4405517578125,214.879943847656,936.855041503906,20.5620002746582,79.2063751220703,-143.122528076172,368.575714111328,-13.0692882537842,11.2307024002075,44.4902191162109,30.8576908111572,466.980865478516,0.206955119967461,0.279701054096222,36.96630859375,0.145016893744469,3.34770512580872,-0.479760974645615,152.769134521484,0.162674844264984,-0.0438095554709435,-262.039337158203,6.0,1.04364454746246,-23.9282188415527,0.85498309135437,0.720298945903778,1.0,1.23550248146057,393.418090820312,0.0376464314758778,240.648956298828,674.815673828125
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,98.7452163696289,138.005340576172,321.733093261719,13.3005447387695,0.0,-65.2929458618164,91.2527847290039,-10.2371940612793,6.47164869308472,34.3400459289551,13.2812767028809,486.570190429688,0.1916214376688,0.417085468769073,31.1587238311768,0.0,15.700252532959,-0.275787949562073,202.941360473633,0.196880087256432,-0.0432404242455959,-134.190185546875,0.0,1.92559170722961,-21.0395011901855,1.0,0.582914531230927,0.0,0.385438501834869,283.628845214844,0.0273353047668934,80.6874847412109,187.542892456055
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,33.3804931640625,51.9623718261719,312.925628662109,24.7024707794189,169.791305541992,-35.7561111450195,55.6604232788086,-9.58335113525391,7.21645641326904,57.5069961547852,7.01282787322998,122.343696594238,0.32166463136673,0.391133964061737,13.5111722946167,0.581208348274231,11.5607318878174,-0.418970137834549,114.26392364502,0.249284565448761,-0.112292349338531,-122.395843505859,2.0,2.28918170928955,-32.8045272827148,0.418791621923447,0.608866035938263,2.0,0.6521977186203,177.871078491211,0.08455840498209,63.6071624755859,190.52978515625
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,26.7179546356201,53.5943183898926,182.455642700195,12.7240257263184,35.166202545166,-17.2016277313232,34.505241394043,-4.52562999725342,3.60591506958008,28.6934070587158,10.8192415237427,248.227996826172,0.413182497024536,0.332675844430923,14.3807582855225,0.124089352786541,4.94070672988892,-0.214184284210205,94.2784118652344,0.206047922372818,-0.0563504137098789,-60.6985855102539,2.0,1.42558443546295,-15.9693803787231,0.875910639762878,0.667324125766754,1.0,0.429638475179672,189.115798950195,0.0448986813426018,94.8373870849609,121.757049560547
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,73.2150344848633,13.1744966506958,265.787994384766,10.3810749053955,110.55248260498,-66.2071762084961,11.9134855270386,-11.1809949874878,3.05121564865112,48.4218940734863,3.31120705604553,183.36848449707,0.361522018909454,0.847498953342438,12.3307933807373,0.376129955053329,8.30865955352783,-0.766379654407501,249.097702026367,0.390266239643097,-0.129425346851349,-225.25505065918,2.0,0.0,-38.0408210754395,0.623870015144348,0.152501076459885,1.0,0.137904271483421,44.8232612609863,0.0353192761540413,-204.274444580078,40.5329551696777
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,91.8642959594727,137.15608215332,611.171020507812,17.5677356719971,94.4687042236328,-117.320091247559,175.162353515625,-15.6727361679077,8.40722846984863,50.3174667358398,13.2812767028809,384.092041015625,0.236165687441826,0.40111842751503,36.4387245178223,0.197401702404022,6.94869804382324,-0.512269198894501,191.959518432617,0.153319329023361,-0.0684338063001633,-245.151931762695,3.0,0.829330027103424,-32.7497329711914,0.802598297595978,0.598881602287292,1.0,0.764833033084869,286.601226806641,0.0367095209658146,94.6416931152344,366.01904296875
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,99.4820938110352,384.356323242188,976.484130859375,34.4179229736328,59.2401275634766,-139.656112670898,539.571533203125,-16.0831432342529,23.9405879974365,57.5396766662598,21.756519317627,636.344787597656,0.248343825340271,0.205610170960426,42.1994819641113,0.0851659178733826,7.05840492248535,-0.288642048835754,143.019332885742,0.0884008780121803,-0.033240731805563,-200.77507019043,1.0,2.71438455581665,-23.121753692627,0.914834082126617,0.794389843940735,1.0,1.11518955230713,552.565612792969,0.0494805462658405,409.546264648438,775.709106445312
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,37.7783050537109,98.2371368408203,237.056854248047,11.3656454086304,14.2844295501709,-24.2829189300537,63.1442947387695,-3.10284161567688,4.19168090820312,19.7789287567139,13.5516910552979,354.518280029297,0.469850182533264,0.277750104665756,25.6083087921143,0.038731899112463,6.71154165267944,-0.178530588746071,102.434997558594,0.193095520138741,-0.022812420502305,-65.8425674438477,1.0,2.88764762878418,-8.4132833480835,0.961268126964569,0.722249865531921,1.0,0.464243531227112,266.367736816406,0.0308176837861538,163.932723999023,171.214279174805
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,210.092132568359,223.559600830078,1597.40234375,35.1485443115234,228.860733032227,-509.628326416016,542.296875,-36.2673530578613,23.1461029052734,90.2223739624023,26.3368988037109,429.661651611328,0.135082826018333,0.484472006559372,52.3251037597656,0.347536772489548,2.35052037239075,-1.17520177364349,319.035675048828,0.121322743594646,-0.0836324393749237,-773.896728515625,9.0,1.52999007701874,-55.0738334655762,0.652463257312775,0.515527963638306,3.0,1.25053548812866,339.486724853516,0.0533748641610146,20.4510478973389,823.505615234375
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,37.1299362182617,105.352912902832,240.463653564453,18.986946105957,64.1179428100586,-23.6533336639404,67.1142425537109,-7.2418270111084,7.16698360443115,38.1721687316895,9.61207008361816,313.351043701172,0.425365328788757,0.260592311620712,14.1479301452637,0.169862806797028,17.614429473877,-0.166008293628693,98.3655242919922,0.2207190990448,-0.0508259572088718,-62.6629829406738,2.0,5.05365514755249,-19.1852226257324,0.830137193202972,0.739407658576965,2.0,0.471033841371536,279.103485107422,0.0503006763756275,180.737945556641,177.800674438477
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,64.7490539550781,135.129653930664,536.722717285156,25.1595115661621,56.425048828125,-77.732048034668,162.224838256836,-9.13720035552979,11.2482633590698,45.597110748291,13.7144842147827,390.652923583984,0.258128225803375,0.323941737413406,32.1235160827637,0.126208513975143,3.6020872592926,-0.388896077871323,144.827209472656,0.103372484445572,-0.0457137227058411,-173.86686706543,2.0,3.1192102432251,-20.4375991821289,0.873791456222534,0.676058292388916,2.0,0.81161642074585,302.250762939453,0.0562754459679127,157.423553466797,362.855804443359
-InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,150.047149658203,236.916137695312,1106.77172851562,27.7982959747314,105.510726928711,-266.962890625,421.519622802734,-29.0279502868652,17.2923126220703,74.4622421264648,22.795726776123,516.552978515625,0.185648679733276,0.387755513191223,43.046272277832,0.169614017009735,4.42527198791504,-0.689892053604126,241.208648681641,0.155233219265938,-0.075014740228653,-429.156829833984,4.0,0.673698782920837,-46.663948059082,0.830385982990265,0.612244486808777,2.0,1.08930134773254,380.855072021484,0.0446872152388096,139.646438598633,677.614868164062
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,138.022079467773,243.587051391602,940.2578125,34.7972068786621,92.5395355224609,-210.080688476562,370.759033203125,-20.8741703033447,21.4958076477051,68.5881118774414,17.264518737793,525.205688476562,0.198703557252884,0.361684441566467,48.0754814147949,0.14980211853981,3.78643989562988,-0.550512731075287,223.428833007812,0.122992366552353,-0.0547003969550133,-340.076599121094,3.0,4.76691722869873,-33.7909088134766,0.850197911262512,0.638315558433533,3.0,0.971567511558533,394.316375732422,0.0563293844461441,170.887557983398,600.18115234375
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,122.217079162598,25.2010307312012,381.019958496094,3.80432224273682,0.0,-121.284194946289,25.0086708068848,-20.2140331268311,1.46067202091217,56.4517974853516,9.07924175262451,383.950653076172,0.16666667163372,0.829050660133362,27.6407585144043,0.0,9.05337142944336,-0.822722494602203,318.314544677734,0.108260042965412,-0.13712041079998,-315.884857177734,0.0,0.0,-52.6474761962891,1.0,0.170949354767799,0.0,0.169644489884377,65.636116027832,0.00990836229175329,-252.678421020508,65.1351165771484
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,23.6588001251221,43.451343536377,95.9930114746094,10.3586559295654,0.0,-8.76674270629883,16.1008472442627,-1.46112382411957,2.68347454071045,15.9988355636597,6.559241771698,259.056243896484,0.16666667163372,0.352536886930466,14.5607576370239,0.0,2.26430296897888,-0.130632162094116,91.3268814086914,0.16666667163372,-0.021772027015686,-33.8410758972168,0.0,5.40515375137329,-5.64017963409424,1.0,0.647463142871857,0.0,0.239916756749153,167.729370117188,0.0399861261248589,76.4024887084961,62.1519355773926
-InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,94.7214660644531,198.496292114258,1287.30944824219,26.1550445556641,168.16374206543,-225.183334350586,471.889404296875,-21.4065990447998,14.1628475189209,65.687385559082,28.2301406860352,373.332122802734,0.160570204257965,0.323041379451752,44.731861114502,0.310554087162018,0.905425667762756,-0.767973065376282,174.925567626953,0.0888064578175545,-0.073005810379982,-415.854217529297,7.0,0.622772097587585,-39.532341003418,0.689445912837982,0.676958620548248,5.0,1.60934793949127,366.570281982422,0.0483014658093452,191.644729614258,871.455261230469
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,55.8761444091797,96.5489120483398,290.324401855469,15.4671974182129,27.8914527893066,-41.5510292053223,71.7964172363281,-5.14742231369019,6.038649559021,28.6516361236572,13.9848976135254,362.525054931641,0.364396899938583,0.366581082344055,20.3351020812988,0.0714402496814728,4.63638591766357,-0.272599726915359,143.11930847168,0.189083307981491,-0.0337701849639416,-106.427436828613,2.0,2.60595297813416,-13.18443775177,0.92855978012085,0.633418917655945,2.0,0.47102764248848,247.297210693359,0.0396171696484089,104.177894592285,183.89697265625
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,40.839672088623,22.428316116333,71.3443145751953,4.19347763061523,0.0,-11.5837621688843,6.36156606674194,-5.79188108444214,1.05479085445404,27.2199611663818,6.95282793045044,251.531295776367,0.5,0.645502924919128,12.2871723175049,0.0,40.5910453796387,-0.183090403676033,162.364181518555,0.168603703379631,-0.0915452018380165,-46.0529670715332,0.0,0.281025022268295,-23.0264835357666,1.0,0.354497075080872,0.0,0.100549526512623,89.167106628418,0.0166717935353518,-73.1970825195312,25.2913513183594
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,29.7098751068115,66.6636199951172,214.86491394043,11.1956157684326,47.7626647949219,-20.5630512237549,46.1397895812988,-6.52996110916138,3.47557592391968,32.230094909668,10.3636560440063,262.678161621094,0.564998209476471,0.308278471231461,16.1783447265625,0.153854325413704,18.761531829834,-0.213368311524391,95.7022247314453,0.303674966096878,-0.0677568167448044,-66.2382278442383,2.0,4.42038631439209,-21.034481048584,0.846145689487457,0.691721498966217,1.0,0.478760153055191,214.738586425781,0.0360636077821255,119.03636932373,148.626693725586
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,110.004829406738,140.323867797852,631.803466796875,21.8929500579834,31.1558780670166,-138.911575317383,177.197769165039,-16.6790294647217,10.9536685943604,55.2290992736816,17.7904834747314,469.172698974609,0.280671060085297,0.439441531896591,31.5655155181885,0.0622708313167095,4.73197031021118,-0.554916679859161,219.865158081055,0.116886273026466,-0.0666285157203674,-277.640686035156,2.0,3.51785111427307,-33.3361511230469,0.937729179859161,0.560558438301086,0.0,0.707860350608826,280.463439941406,0.0437571406364441,60.5982627868652,354.162780761719
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,64.0647811889648,116.213050842285,548.269287109375,24.1852931976318,102.317764282227,-82.7260131835938,150.064376831055,-13.5842571258545,10.2688665390015,56.179012298584,14.7640695571899,322.273620605469,0.297167658805847,0.355366945266724,26.6739292144775,0.240979373455048,8.50531196594238,-0.458880662918091,150.8857421875,0.163438007235527,-0.0753517895936966,-194.836776733398,1.0,3.30825901031494,-31.9937191009521,0.759020626544952,0.644633054733276,1.0,0.832406222820282,273.705627441406,0.0569613389670849,122.819892883301,353.432495117188
-InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,553.637512207031,534.46923828125,4620.6748046875,45.886604309082,267.547058105469,-2452.42163085938,2367.51293945312,-85.0681915283203,47.8653984069824,127.438011169434,42.9474182128906,775.576477050781,0.0887326970696449,0.508808076381683,78.3845825195312,0.256486445665359,2.8883683681488,-2.25384283065796,530.749694824219,0.052032433450222,-0.0781800076365471,-2351.03662109375,12.0,0.00981809943914413,-81.5514068603516,0.743513524532318,0.491191923618317,6.0,2.17580938339233,512.373840332031,0.0439896173775196,-18.3758220672607,2269.63793945312
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,47.8335380554199,107.200637817383,326.916015625,19.671667098999,15.3447170257568,-39.7150382995605,89.0061111450195,-4.20120429992676,7.74559688568115,30.3415603637695,11.3652772903442,378.399078369141,0.363657981157303,0.30853545665741,29.554723739624,0.0389713235199451,5.58022880554199,-0.256169557571411,121.483917236328,0.149490654468536,-0.0270985681563616,-100.865180969238,1.0,4.45127487182617,-10.6698932647705,0.961028695106506,0.69146454334259,1.0,0.574106395244598,272.259887695312,0.0499605797231197,150.775955200195,226.050842285156
-InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,135.918716430664,335.019653320312,1018.67486572266,19.2040920257568,61.8560943603516,-201.75895690918,497.306182861328,-17.7784442901611,13.1787986755371,45.110767364502,38.8197975158691,624.393432617188,0.212721720337868,0.288612514734268,55.6562042236328,0.0901364535093307,2.46563577651978,-0.428419023752213,198.060195922852,0.107027642428875,-0.0377511046826839,-294.002349853516,1.0,0.484686017036438,-25.9066772460938,0.909863531589508,0.711387455463409,0.0,1.05598998069763,488.189300537109,0.0279841255396605,290.129089355469,724.672546386719
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,64.0647811889648,116.213050842285,548.269287109375,24.1852931976318,102.317764282227,-82.7260131835938,150.064376831055,-13.5842571258545,10.2688665390015,56.179012298584,14.7640695571899,322.273620605469,0.297167658805847,0.355366945266724,26.6739292144775,0.240979373455048,8.50531196594238,-0.458880662918091,150.8857421875,0.163438007235527,-0.0753517895936966,-194.836776733398,1.0,3.30825901031494,-31.9937191009521,0.759020626544952,0.644633054733276,1.0,0.832406222820282,273.705627441406,0.0569613389670849,122.819892883301,353.432495117188
-InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,96.9085235595703,263.954071044922,1579.83605957031,32.6038017272949,217.570709228516,-254.860809326172,694.17578125,-27.2082023620605,19.5857028961182,77.8965759277344,31.5677967071533,383.147705078125,0.148823067545891,0.268546879291534,58.6822052001953,0.362184196710587,3.82719564437866,-0.706254422664642,161.321060180664,0.0803022682666779,-0.075397677719593,-424.260040283203,6.0,1.2310802936554,-45.2927703857422,0.637815773487091,0.731453120708466,5.0,1.92365670204163,439.397338867188,0.0542746819555759,278.076293945312,1155.57604980469
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,49.9266738891602,69.9109344482422,171.894226074219,12.527322769165,0.0,-24.7911911010742,34.714412689209,-2.76118969917297,4.33665466308594,20.503589630127,8.74565601348877,346.175689697266,0.123182572424412,0.416619420051575,22.9343433380127,0.0,1.64641845226288,-0.206873208284378,144.223510742188,0.125589475035667,-0.0230410937219858,-71.6144714355469,0.0,2.74217867851257,-7.97626686096191,1.0,0.583380579948425,0.0,0.289678782224655,201.952178955078,0.036187756806612,57.7286643981934,100.279754638672
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,134.978057861328,159.926239013672,659.492797851562,19.0142440795898,69.2890777587891,-163.920288085938,194.217895507812,-19.0210609436035,10.3257026672363,54.0405387878418,13.0108633041382,473.761840820312,0.236823976039886,0.457701236009598,36.7091369628906,0.127592235803604,9.55692577362061,-0.555842339992523,248.555068969727,0.161840945482254,-0.0644991025328636,-301.850677490234,2.0,0.427533090114594,-35.026294708252,0.872407793998718,0.542298793792725,0.0,0.658579409122467,294.495849609375,0.0350137427449226,45.9407768249512,357.642150878906
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,22.458869934082,43.4368896484375,86.3156661987305,9.49175930023193,0.0,-7.55177068710327,14.6056079864502,-1.9536851644516,2.4365508556366,17.102481842041,6.559241771698,256.701690673828,0.293559193611145,0.34082418680191,11.0407581329346,0.0,6.96095895767212,-0.114601768553257,87.4901504516602,0.181896656751633,-0.0296481158584356,-29.4184684753418,0.0,4.86492729187012,-7.61072158813477,1.0,0.65917581319809,0.0,0.221647158265114,169.211547851562,0.036975834518671,81.7213973999023,56.8971977233887
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,138.962646484375,259.115081787109,927.581726074219,20.232629776001,40.571720123291,-204.299041748047,380.94384765625,-15.7056474685669,12.7654542922974,45.1253242492676,23.7945194244385,590.3623046875,0.223976761102676,0.349084198474884,45.841480255127,0.0643042251467705,1.25020635128021,-0.513213932514191,220.249099731445,0.199655324220657,-0.0394537188112736,-323.804107666016,2.0,0.0376733429729939,-24.892692565918,0.935695767402649,0.650915801525116,0.0,0.956958413124084,410.684936523438,0.0320677421987057,190.435836791992,603.777587890625
-InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,135.759796142578,471.787536621094,2209.85986328125,32.2653312683105,200.326187133789,-384.898162841797,1337.58422851562,-37.0398902893066,25.1493167877197,79.7856826782227,49.0591087341309,579.127075195312,0.13845020532608,0.223455503582954,81.6708908081055,0.257008612155914,0.0,-0.633527874946594,174.173110961914,0.0744908526539803,-0.0609662607312202,-493.805358886719,6.0,1.25074863433838,-47.5203475952148,0.742991387844086,0.776544511318207,5.0,2.20161318778992,605.280090332031,0.0413948260247707,431.106994628906,1716.05456542969
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,,,,,,,,,,,13.7644491195679,,,,25.5935516357422,,,,,,,,2.0,,,,,2.0,,,,,
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,159.654571533203,212.096801757812,932.544189453125,27.0184555053711,150.879821777344,-244.188110351562,324.397308349609,-31.5053882598877,16.4735355377197,78.6908493041992,24.5489330291748,458.834350585938,0.216754674911499,0.429466009140015,44.3730659484863,0.247459918260574,10.3334798812866,-0.656858623027802,261.851501464844,0.169248566031456,-0.0847485437989235,-400.496032714844,3.0,4.99795818328857,-51.6723899841309,0.752540051937103,0.570533990859985,1.0,0.872618973255157,347.862670898438,0.0443133115768433,86.0111541748047,532.048156738281
-InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,45.8955421447754,235.578063964844,770.008239746094,21.3798160552979,65.6694259643555,-66.6111679077148,341.90966796875,-8.88094997406006,11.3428659439087,38.1192436218262,27.7837600708008,464.871459960938,0.259942978620529,0.163054510951042,38.7982406616211,0.123778253793716,6.8624701499939,-0.236651539802551,86.507080078125,0.145979359745979,-0.0315516255795956,-125.553314208984,4.0,3.10987591743469,-16.7394256591797,0.876221716403961,0.836945474147797,3.0,1.21471297740936,444.033782958984,0.0402981527149677,357.526702880859,644.454895019531
-InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,253.514999389648,150.711700439453,738.734130859375,15.9352016448975,64.2233810424805,-294.563781738281,175.114715576172,-28.6608467102051,10.1314144134521,61.0144348144531,14.1852769851685,571.564880371094,0.296468198299408,0.627160429954529,34.716724395752,0.101013794541359,10.1992378234863,-0.72870934009552,398.741241455078,0.188881888985634,-0.0709028989076614,-463.304840087891,2.0,3.80239319801331,-45.079231262207,0.898986220359802,0.372839540243149,1.0,0.433209180831909,237.047012329102,0.025063693523407,-161.694244384766,275.429290771484
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,73.0170745849609,170.939529418945,727.452453613281,27.9889888763428,60.9665336608887,-107.540672302246,251.762359619141,-11.6764345169067,13.8243103027344,51.6293411254883,17.7181053161621,432.953094482422,0.212946712970734,0.299303561449051,34.8618965148926,0.123434118926525,3.86342787742615,-0.440818876028061,147.831893920898,0.127654105424881,-0.0478627569973469,-217.729095458984,5.0,5.15374565124512,-23.6403541564941,0.876565873622894,0.700696468353271,3.0,1.03199648857117,346.087738037109,0.0566670894622803,198.255828857422,509.723358154297
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,21.9157752990723,74.5509033203125,228.546630859375,23.4257907867432,106.601585388184,-16.1266078948975,54.8578872680664,-5.8804988861084,7.27583646774292,42.3590545654297,7.51724195480347,203.989273071289,0.384911775588989,0.227184921503067,10.5227575302124,0.34322190284729,17.6485786437988,-0.167172819375992,70.5615615844727,0.275110989809036,-0.0609588585793972,-51.9223480224609,3.0,11.956883430481,-18.9332637786865,0.65677809715271,0.772815048694611,1.0,0.568671822547913,240.029296875,0.0754233077168465,169.467727661133,176.624282836914
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,176.472229003906,379.58984375,621.360534667969,16.7231178283691,21.2941074371338,-147.047744750977,316.298126220703,-12.8075895309448,12.4703559875488,33.8984718322754,21.8641395568848,724.401611328125,0.322016716003418,0.317360639572144,29.6158599853516,0.02855602838099,5.72844219207764,-0.26444485783577,236.654479980469,0.164783552289009,-0.0230326615273952,-197.195388793945,2.0,4.03540229797363,-17.1753559112549,0.971443951129913,0.682639360427856,1.0,0.568818032741547,509.041229248047,0.0224261954426765,272.386749267578,424.165161132812
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,61.0573043823242,19.9919605255127,244.456726074219,15.0758457183838,126.479614257812,-52.4282188415527,17.1665420532227,-11.5431566238403,4.29196548461914,55.6220359802246,3.98441410064697,158.2119140625,0.382776528596878,0.75333571434021,10.8175859451294,0.444268971681595,13.026743888855,-0.646868526935577,214.468292236328,0.354477733373642,-0.14242148399353,-184.157989501953,2.0,8.27170276641846,-40.5461883544922,0.555730998516083,0.246664300560951,1.0,0.211803808808327,70.2232360839844,0.0529550202190876,-144.245056152344,60.2987480163574
-InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,268.419708251953,1122.35510253906,6521.16943359375,45.6376190185547,223.375778198242,-1484.26513671875,6206.22265625,-66.2634201049805,53.8209533691406,101.825859069824,78.5640029907227,955.935363769531,0.0708436220884323,0.193000122904778,128.377990722656,0.189412072300911,0.0,-1.06722176074982,227.607208251953,0.0467664711177349,-0.0476449690759182,-1258.58654785156,14.0,0.0176489092409611,-56.1882438659668,0.81058794260025,0.806999862194061,6.0,4.46242094039917,951.703918457031,0.0386985391378403,724.096740722656,5262.5830078125
-InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,61.5127487182617,122.612655639648,505.067932128906,18.52268409729,88.0038604736328,-72.4032516479492,144.320571899414,-10.7691812515259,7.94805383682251,43.6199150085449,17.078483581543,341.094482421875,0.23630228638649,0.334080725908279,33.5215148925781,0.205090194940567,11.8592891693115,-0.393227934837341,143.353485107422,0.160922482609749,-0.0584882944822311,-168.733459472656,4.0,2.98322534561157,-25.0972309112549,0.794909834861755,0.665919303894043,2.0,0.783816754817963,285.744873046875,0.0431665256619453,142.391372680664,336.33447265625
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,54.8882331848145,121.323059082031,499.725708007812,17.7386837005615,29.746955871582,-65.3422470092773,144.430252075195,-7.46216154098511,7.44626092910767,35.5152473449707,18.4716911315918,390.0283203125,0.253031075000763,0.311491012573242,32.4683074951172,0.0708639994263649,3.4280948638916,-0.370817601680756,130.756225585938,0.108870349824429,-0.0423478037118912,-155.660064697266,3.0,0.332364052534103,-17.7765617370605,0.929135978221893,0.688508987426758,3.0,0.819642424583435,289.019073486328,0.0422575697302818,158.262832641602,344.065643310547
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,33.2140731811523,81.4841384887695,201.871047973633,14.4298057556152,19.7331295013428,-19.7978420257568,48.5700798034668,-3.2784469127655,4.88696050643921,24.11012840271,9.17886257171631,318.938110351562,0.507396936416626,0.289577931165695,19.4211368560791,0.0582663230597973,10.0125293731689,-0.172608107328415,98.0717163085938,0.208197668194771,-0.0285832416266203,-58.4574012756348,1.0,4.95579671859741,-9.68032264709473,0.941733658313751,0.710422039031982,1.0,0.423459768295288,240.599533081055,0.0426071174442768,142.527801513672,143.413650512695
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,151.888229370117,228.203689575195,1480.28295898438,34.070484161377,169.820938110352,-364.690582275391,547.927490234375,-34.4512100219727,21.0049953460693,89.9509735107422,27.6799335479736,446.695007324219,0.14510703086853,0.399609208106995,41.1020660400391,0.275452613830566,3.52914094924927,-0.959479987621307,246.365447998047,0.167336493730545,-0.0906391590833664,-591.53466796875,7.0,0.0,-55.880485534668,0.724547386169434,0.600390791893005,5.0,1.44156575202942,370.150482177734,0.0552629381418228,123.785049438477,888.748229980469
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,63.3832550048828,11.8260259628296,140.235794067383,2.53023409843445,0.0,-32.4113922119141,6.04730606079102,-8.15377616882324,0.693899273872375,32.2621612548828,3.86641407012939,274.243103027344,0.326859712600708,0.842758417129517,13.5735864639282,0.0,20.0443077087402,-0.430949360132217,231.120681762695,0.558782637119293,-0.108414486050606,-118.18489074707,0.0,0.0,-29.7319259643555,1.0,0.157241567969322,0.0,0.0804063826799393,43.1224174499512,0.00922624487429857,-187.998275756836,22.050895690918
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,70.8231887817383,72.5339279174805,134.214263916016,11.0786876678467,0.0,-25.1052474975586,25.7116680145264,-9.7576732635498,4.19467163085938,36.8500061035156,5.21282815933228,378.625305175781,0.476484477519989,0.49403327703476,12.3071718215942,0.0,36.1017227172852,-0.175123825669289,187.053497314453,0.231378927826881,-0.0680654942989349,-66.3063125610352,0.0,11.6038112640381,-25.7713184356689,1.0,0.50596672296524,0.0,0.179353967308998,191.571792602539,0.0292602945119143,4.51829767227173,67.9079513549805
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,707.416076660156,442.699401855469,6178.29248046875,54.9973678588867,351.952423095703,-4075.4228515625,2550.39038085938,-144.328018188477,58.981071472168,189.577178955078,54.0569686889648,720.48193359375,0.0622641332447529,0.615082621574402,103.355033874512,0.328180849552155,1.48595154285431,-3.54348993301392,659.635803222656,0.0515727698802948,-0.12549002468586,-3800.16040039062,20.0,0.0311079621315002,-134.579818725586,0.671819150447845,0.384917348623276,10.0,2.21750807762146,412.798583984375,0.051282737404108,-246.837173461914,2378.13208007812
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,136.522933959961,284.736846923828,705.34814453125,19.878044128418,9.51313495635986,-148.365905761719,309.436981201172,-5.35338258743286,12.9017505645752,28.1261310577393,28.0105533599854,639.532165527344,0.258293598890305,0.324082493782043,46.7894477844238,0.0146571211516857,1.31607580184937,-0.352195739746094,210.344223022461,0.0585708767175674,-0.0127080306410789,-228.59098815918,2.0,0.78260749578476,-8.24808788299561,0.985342860221863,0.675917506217957,0.0,0.734551429748535,438.701049804688,0.0306265894323587,228.356842041016,476.757141113281
-InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,118.866882324219,414.350524902344,1383.5595703125,32.3659172058105,134.280944824219,-225.219802856445,785.079406738281,-24.003116607666,23.6341552734375,65.2371139526367,32.7525901794434,595.936462402344,0.188812732696533,0.22292385995388,53.1894111633301,0.183891728520393,5.87724924087524,-0.422378927469254,162.78288269043,0.11564339697361,-0.0450156293809414,-308.428436279297,2.0,3.1696949005127,-32.8711929321289,0.816108286380768,0.777076125144958,2.0,1.47234392166138,567.434509277344,0.0443236753344536,404.651611328125,1075.13110351562
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,25.9238090515137,101.128318786621,168.708969116211,9.08636379241943,0.0,-12.2700414657593,47.8652114868164,-2.82617354393005,3.23877716064453,17.0151710510254,14.7364835739136,356.443725585938,0.344212561845779,0.204040735960007,21.5635166168213,0.0,2.12895846366882,-0.0965748652815819,72.7290420532227,0.0949890539050102,-0.0222442038357258,-34.4235038757324,1.0,2.20011615753174,-7.9288067817688,1.0,0.795959234237671,0.0,0.37673681974411,283.714691162109,0.0254917200654745,210.985641479492,134.285461425781
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,80.1150512695312,53.7230682373047,166.887969970703,12.7210140228271,0.0,-36.5467910766602,24.5073280334473,-12.1530628204346,4.65384197235107,45.9407234191895,4.53962087631226,365.838928222656,0.371445685625076,0.598596632480621,12.0603790283203,0.0,25.9774417877197,-0.273067116737366,218.989944458008,0.390548408031464,-0.0908041968941689,-99.8985824584961,0.0,9.997727394104,-33.2197113037109,1.0,0.401403367519379,0.0,0.18311171233654,146.848968505859,0.0347721725702286,-72.140983581543,66.9893951416016
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,66.1116027832031,132.826293945312,367.808258056641,22.2112216949463,37.0217056274414,-54.5180625915527,109.533447265625,-7.64067125320435,9.90675067901611,39.3418273925781,11.3652772903442,409.002838134766,0.366758733987808,0.332322835922241,29.554723739624,0.0830037444829941,13.5780344009399,-0.274045646190643,148.224136352539,0.150490432977676,-0.0384073182940483,-122.231079101562,1.0,4.54096937179565,-17.1306076049805,0.916996240615845,0.667677164077759,1.0,0.550591170787811,297.800415039062,0.0497982054948807,149.576263427734,245.577178955078
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,199.884704589844,278.2607421875,576.420593261719,14.4659967422485,9.86656475067139,-166.624557495117,231.959075927734,-12.1252384185791,10.0029563903809,32.0011787414551,21.8641395568848,681.614074707031,0.308597147464752,0.41804164648056,29.6158599853516,0.0142687503248453,0.0,-0.34848091006279,289.067687988281,0.168968960642815,-0.0253588929772377,-240.967803955078,2.0,2.23528790473938,-17.5351829528809,0.985731244087219,0.58195835351944,2.0,0.485122442245483,402.412933349609,0.0209203213453293,113.345230102539,335.452758789062
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,7.28307580947876,52.660774230957,127.63501739502,12.4668111801147,29.746955871582,-3.79675316810608,27.4526805877686,-1.91700160503387,3.05230331420898,20.2966022491455,8.74565601348877,215.087371826172,0.515679061412811,0.121498301625252,11.0543441772461,0.121498301625252,10.0696458816528,-0.0633384957909584,29.746955871582,0.263350993394852,-0.0319799557328224,-15.5074377059937,2.0,5.91907739639282,-7.82979106903076,0.878501713275909,0.878501713275909,1.0,0.457973271608353,215.087371826172,0.0509193763136864,185.340423583984,112.127578735352
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,122.141380310059,130.152954101562,605.746276855469,21.0401706695557,37.8463745117188,-147.299011230469,156.960739135742,-15.6201887130737,10.568247795105,52.1381759643555,12.6384840011597,464.442718505859,0.249430686235428,0.484122574329376,37.4415168762207,0.075347788631916,4.73838949203491,-0.583837985992432,243.169479370117,0.102954588830471,-0.0619125626981258,-293.255432128906,2.0,3.18631529808044,-31.0980052947998,0.924652218818665,0.515877425670624,2.0,0.622133433818817,259.119598388672,0.0418885685503483,15.9501276016235,312.490844726562
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,17.8832759857178,108.90616607666,327.812713623047,15.5685291290283,61.6537551879883,-16.463846206665,100.262077331543,-6.02836084365845,5.54356479644775,32.4985580444336,17.2208976745605,294.421295166016,0.427290380001068,0.141047045588493,21.4991016387939,0.173148199915886,15.5029811859131,-0.129851877689362,50.223331451416,0.227923065423965,-0.0475462377071381,-46.2370147705078,2.0,4.49757528305054,-16.9300289154053,0.826851785182953,0.858952939510345,1.0,0.790776252746582,305.851715087891,0.0437226071953773,255.628387451172,281.575714111328
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,12.1118259429932,95.4002914428711,159.796249389648,10.101185798645,21.8432884216309,-5.90265655517578,46.4930000305176,-2.88915276527405,3.31208181381226,18.9125232696533,15.0344839096069,306.047119140625,0.77616161108017,0.112655453383923,17.603515625,0.0666176527738571,16.9539222717285,-0.0549022443592548,36.9386405944824,0.123332180082798,-0.0268728099763393,-18.0019187927246,1.0,0.0,-8.81133651733398,0.933382332324982,0.887344539165497,0.0,0.432444274425507,290.951751708984,0.0308065917342901,254.013122558594,141.794326782227
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,59.5121383666992,45.5895919799805,96.561279296875,14.3933076858521,0.0,-17.7257099151611,13.5788745880127,-8.86285495758057,4.66622352600098,41.7314300537109,3.0264139175415,324.193969726562,0.5,0.566233694553375,7.45358610153198,0.0,40.5810012817383,-0.168652877211571,183.569549560547,0.500762104988098,-0.0843264386057854,-54.6762466430664,0.0,26.362642288208,-27.3381233215332,1.0,0.433766335248947,0.0,0.129197433590889,140.624435424805,0.0443972088396549,-42.9451141357422,41.8850288391113
-InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,138.184967041016,305.008361816406,1499.42138671875,54.0504302978516,153.918411254883,-311.234588623047,686.9716796875,-30.4536781311035,35.9828681945801,99.7953796386719,20.5645198822021,511.809265136719,0.139427900314331,0.311793863773346,40.1554794311523,0.231203258037567,0.932173430919647,-0.702254712581635,207.569808959961,0.0840854421257973,-0.0687142089009285,-467.510375976562,7.0,3.88211703300476,-45.7449493408203,0.768796741962433,0.688206136226654,7.0,1.55004978179932,458.157867431641,0.0811900049448013,250.58805847168,1031.91101074219
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,221.203170776367,146.075317382812,609.850158691406,17.3468894958496,23.3241901397705,-222.595687866211,146.994903564453,-23.9109783172607,10.5128231048584,56.8016662597656,11.6644487380981,582.710876464844,0.305923640727997,0.602276384830475,33.6535491943359,0.0384865365922451,7.13542079925537,-0.606067836284637,365.000610351562,0.125786408782005,-0.0651031211018562,-367.298370361328,0.0,0.78325092792511,-39.454776763916,0.961513459682465,0.397723585367203,0.0,0.400227338075638,241.034439086914,0.0286235734820366,-123.966178894043,242.551803588867
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,36.7472991943359,53.385570526123,281.482757568359,19.6670379638672,123.624328613281,-34.4536819458008,50.0534591674805,-8.5864953994751,5.90446519851685,48.2675857543945,7.38203477859497,176.597045898438,0.34726619720459,0.407701432704926,11.317964553833,0.411777257919312,12.5401992797852,-0.382254332304001,122.400680541992,0.298696279525757,-0.0952648594975471,-114.760925292969,3.0,3.21260952949524,-28.6005458831787,0.588222742080688,0.592298567295074,2.0,0.55532968044281,177.820693969727,0.0655084550380707,55.4200096130371,166.721832275391
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,106.913948059082,97.1691360473633,546.207092285156,12.2424793243408,87.8145523071289,-129.267150878906,117.484931945801,-16.0130062103271,5.53060817718506,47.6886520385742,16.1816558837891,363.941009521484,0.230439200997353,0.523874640464783,33.3183441162109,0.194385096430779,7.92767715454102,-0.633404552936554,236.663269042969,0.273214757442474,-0.0784631669521332,-286.14404296875,3.0,0.0,-35.4461708068848,0.80561488866806,0.476125359535217,0.0,0.575672030448914,215.09228515625,0.0270997863262892,-21.5709934234619,260.063049316406
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,31.5055694580078,166.957153320312,561.499755859375,21.5963172912598,50.2163963317871,-39.709774017334,210.433609008789,-6.7980899810791,9.6209774017334,36.8560676574707,22.977725982666,395.275146484375,0.234623789787292,0.158748045563698,34.0022735595703,0.112721316516399,2.14908504486084,-0.200086817145348,70.7209167480469,0.149167090654373,-0.0342537388205528,-89.1369857788086,4.0,5.70879507064819,-15.2597503662109,0.88727867603302,0.841251969337463,3.0,1.06031811237335,374.770629882812,0.0484775044023991,304.049713134766,472.362731933594
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,99.9003372192383,295.505462646484,979.360168457031,31.8536205291748,86.9796829223633,-155.592224121094,460.2421875,-19.1861515045166,20.0299701690674,62.3653144836426,20.0033111572266,541.833312988281,0.222817689180374,0.252652674913406,39.1126861572266,0.138323605060577,3.45834922790527,-0.393500089645386,158.871292114258,0.0797325149178505,-0.0485226847231388,-247.437973022461,2.0,1.75149953365326,-30.5116939544678,0.861676394939423,0.747347295284271,2.0,1.16397428512573,469.941711425781,0.0506567433476448,311.070404052734,731.922180175781
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,41.6201095581055,167.300216674805,397.557434082031,15.708909034729,64.899055480957,-36.2003479003906,145.514419555664,-7.40713024139404,7.18019723892212,31.9143047332764,20.4293117523193,392.178985595703,0.325070351362228,0.199215218424797,27.7506885528564,0.141986817121506,12.516321182251,-0.173273459076881,91.0569000244141,0.239992961287498,-0.0354543291032314,-79.1994934082031,3.0,3.25295305252075,-16.205394744873,0.858013212680817,0.800784766674042,0.0,0.69650673866272,366.021148681641,0.0343681126832962,274.964233398438,318.357940673828
-InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,114.722244262695,187.408218383789,753.075317382812,24.688045501709,91.9229736328125,-157.17692565918,256.761444091797,-14.7548713684082,13.5701284408569,51.5314865112305,17.6744842529297,457.740966796875,0.199459344148636,0.37971094250679,39.9655151367188,0.167234867811203,6.55515336990356,-0.520228683948517,208.713424682617,0.181211099028587,-0.0488360933959484,-285.950958251953,4.0,0.923212885856628,-26.8434410095215,0.832765161991119,0.620289087295532,0.0,0.849836349487305,340.950531005859,0.0449147969484329,132.237121582031,467.124389648438
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,43.917911529541,57.2097015380859,266.738098144531,20.9636573791504,145.317932128906,-36.837646484375,47.9865837097168,-10.294771194458,6.6665620803833,53.3365745544434,6.559241771698,172.687759399414,0.429665774106979,0.434282094240189,16.164758682251,0.456966459751129,15.0752372741699,-0.364268898963928,138.10417175293,0.259644895792007,-0.101799800992012,-115.839584350586,0.0,9.92541980743408,-32.3729133605957,0.543033540248871,0.565717875957489,2.0,0.474515169858932,179.901504516602,0.065922275185585,41.7973289489746,150.898513793945
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,42.1888694763184,75.6333236694336,242.418365478516,16.4254093170166,20.7639636993408,-29.7954444885254,53.4152374267578,-3.91970586776733,5.63806104660034,27.8447208404541,9.17886257171631,322.488403320312,0.427527099847794,0.358072340488434,24.7011375427246,0.0604918301105499,8.87715721130371,-0.252884805202484,122.909187316895,0.175745636224747,-0.0332679748535156,-86.8033142089844,1.0,3.55738592147827,-11.4193115234375,0.939508199691772,0.641927659511566,1.0,0.453354626893997,220.343185424805,0.0478522814810276,97.4340057373047,155.615051269531
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,50.3584251403809,71.447883605957,205.545776367188,16.5030937194824,19.5269622802734,-29.6582698822021,42.0787696838379,-6.06090927124023,5.75970554351807,33.8692169189453,6.31924200057983,329.480651855469,0.51353257894516,0.413430362939835,17.8407573699951,0.0559499599039555,10.0277309417725,-0.243487119674683,144.290344238281,0.210716232657433,-0.0497585795819759,-84.9788589477539,1.0,6.49809551239014,-17.3661231994629,0.944050014019012,0.586569666862488,1.0,0.345456391572952,204.717269897461,0.0472857728600502,60.426929473877,120.566909790039
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,22.9333782196045,54.0675354003906,184.866256713867,22.6488018035889,126.978248596191,-15.2783937454224,36.0202140808105,-7.51142740249634,6.28482437133789,49.717945098877,5.33082818984985,150.512130737305,0.552758157253265,0.297832548618317,9.55117225646973,0.457595139741898,19.220890045166,-0.198418349027634,82.6456680297852,0.325980395078659,-0.0975498482584953,-55.0591850280762,2.0,14.4515542984009,-27.0691452026367,0.542404890060425,0.702167451381683,1.0,0.4677894115448,194.844711303711,0.0816201269626617,112.19905090332,129.807067871094
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,,,,,,,,,,,16.0738277435303,,,,29.5861721038818,,,,,,,,3.0,,,,,1.0,,,,,
-InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,61.9889602661133,101.395378112793,511.481567382812,19.1727447509766,147.697219848633,-78.4402770996094,128.304809570312,-15.7249841690063,7.74978256225586,58.0759162902832,12.7768630981445,256.511077880859,0.274479508399963,0.37940576672554,24.9851379394531,0.365398794412613,13.7967672348022,-0.48009666800499,153.358963012695,0.198022246360779,-0.0962453559041023,-194.059051513672,5.0,1.40742230415344,-38.9031715393066,0.634601235389709,0.620594263076782,2.0,0.785294413566589,250.849334716797,0.0474328361451626,97.4903793334961,317.422515869141
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,702.304504394531,1015.76892089844,7453.8427734375,39.4221076965332,305.942474365234,-3993.7861328125,5776.3603515625,-121.166168212891,51.6726417541504,131.862228393555,73.4192123413086,1004.810546875,0.0690142884850502,0.408774435520172,112.31078338623,0.233409702777863,1.10458207130432,-2.32457256317139,535.802307128906,0.0462505519390106,-0.0705244392156601,-3046.9404296875,16.0,0.0,-92.4401245117188,0.766590297222137,0.591225564479828,8.0,3.36211490631104,774.95068359375,0.0300759226083755,239.148345947266,4406.90234375
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,54.9699821472168,134.021865844727,504.841400146484,20.1874809265137,65.5611114501953,-63.8350257873535,155.635650634766,-9.63296127319336,8.77614212036133,42.345874786377,17.7181053161621,369.170806884766,0.252102106809616,0.290859013795853,34.4218940734863,0.15080814063549,12.526008605957,-0.337766021490097,126.445701599121,0.161911249160767,-0.0509702488780022,-146.837677001953,3.0,3.55673575401306,-22.1583957672119,0.849191844463348,0.709140956401825,3.0,0.823504567146301,308.286224365234,0.0464366190135479,181.840515136719,358.003723144531
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,29.6940269470215,79.0715408325195,145.543273925781,10.6135520935059,0.0,-13.1043510437012,34.8952751159668,-1.77583074569702,3.50030946731567,15.9981813430786,10.9320697784424,329.796234130859,0.139904662966728,0.273009449243546,20.7479305267334,0.0,4.71219968795776,-0.120482534170151,90.0374908447266,0.140554934740067,-0.016327140852809,-39.7346878051758,0.0,2.75489544868469,-5.38462972640991,1.0,0.726990580558777,0.0,0.320830166339874,239.758758544922,0.0321821495890617,149.721267700195,105.808586120605
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,179.12353515625,155.323867797852,913.667358398438,22.8612461090088,137.471176147461,-282.993743896484,245.393112182617,-35.2202606201172,13.2209844589233,83.7628402709961,28.5644836425781,440.843109130859,0.178247466683388,0.535580575466156,31.9395160675049,0.237710148096085,1.57872486114502,-0.846153199672699,309.73388671875,0.287396132946014,-0.105308815836906,-489.342498779297,4.0,5.43571138381958,-60.9015922546387,0.762289881706238,0.464419424533844,0.0,0.733727097511292,268.580383300781,0.039530836045742,-41.1535224914551,424.324859619141
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,53.758716583252,85.1540832519531,165.643005371094,17.1196670532227,40.3203773498535,-23.8919086456299,37.8449058532715,-6.98570823669434,6.38067245483398,35.8626747131348,7.74603509902954,332.389709472656,0.671462893486023,0.386996120214462,10.853964805603,0.108181618154049,27.073637008667,-0.171992138028145,144.237365722656,0.421717315912247,-0.0502884425222874,-64.1032028198242,1.0,17.744234085083,-18.7430095672607,0.891818404197693,0.613003849983215,1.0,0.272436410188675,228.472717285156,0.0459329336881638,84.2353591918945,101.53980255127
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,55.8281288146973,52.3028793334961,415.309204101562,29.8406391143799,258.202270507812,-70.5097961425781,66.0574798583984,-14.548059463501,9.81258106231689,74.082145690918,7.12262105941772,70.6305313110352,0.271101921796799,0.516300797462463,13.4013786315918,0.785208404064178,10.0291566848755,-0.652077555656433,169.776641845703,0.2115718126297,-0.134541049599648,-214.424468994141,2.0,4.34483242034912,-44.2415084838867,0.214791625738144,0.483699172735214,2.0,0.610902309417725,159.05615234375,0.0907471552491188,-10.7204885482788,200.884719848633
-InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,165.127883911133,439.408508300781,2498.03344726562,26.9889125823975,186.745178222656,-530.526916503906,1411.74255371094,-39.3126449584961,20.9844036102295,77.550537109375,49.6230392456055,590.774230957031,0.120464108884335,0.273147940635681,72.1289596557617,0.240180745720863,3.07732105255127,-0.877576470375061,212.377838134766,0.0816337987780571,-0.0650294125080109,-682.332702636719,9.0,0.274698197841644,-50.5616264343262,0.759819269180298,0.726852059364319,1.0,2.33524823188782,565.141540527344,0.0347115620970726,352.763732910156,1815.70068359375
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,66.9813461303711,192.15022277832,337.138275146484,15.2765712738037,0.0,-44.3610458374023,127.259086608887,-6.56960248947144,7.77653360366821,28.1821937561035,19.6777267456055,509.049652099609,0.154963120818138,0.258483916521072,29.60227394104,0.0,7.34418535232544,-0.171191215515137,131.581161499023,0.0855061486363411,-0.0253523830324411,-87.1448287963867,0.0,2.11477661132812,-12.9056224822998,1.0,0.741516053676605,0.0,0.491098344326019,377.468505859375,0.0300099831074476,245.887344360352,249.993453979492
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,55.3478965759277,93.5935592651367,449.592071533203,16.6081295013428,109.588241577148,-64.4780654907227,109.032707214355,-12.286789894104,6.40956449508667,48.4450187683105,16.7896919250488,276.341094970703,0.283540487289429,0.371608406305313,24.8323097229004,0.283959329128265,8.59170532226562,-0.432908773422241,143.414581298828,0.236818790435791,-0.0824940875172615,-167.072189331055,3.0,0.707525014877319,-31.8368892669678,0.716040670871735,0.628391563892365,2.0,0.732050776481628,242.514755249023,0.0430341176688671,99.1001663208008,282.519866943359
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,15.4530906677246,63.2653656005859,83.8946685791016,7.8989405632019,0.0,-4.6207389831543,18.9174270629883,-2.09349989891052,2.21619081497192,15.3605871200562,8.17724227905273,280.568084716797,0.565301597118378,0.196308359503746,10.5227575302124,0.0,4.37881994247437,-0.0586995594203472,55.0778617858887,0.138189539313316,-0.0265947785228491,-16.4692249298096,1.0,4.37461805343628,-7.46164655685425,1.0,0.803691625595093,0.0,0.240317568182945,225.490234375,0.0281533822417259,170.412368774414,67.4254379272461
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,41.8266067504883,54.945987701416,272.942993164062,20.9766826629639,96.8664703369141,-36.6985054016113,48.209400177002,-8.30999755859375,6.52548789978027,47.6898078918457,9.29282760620117,214.216461181641,0.39274725317955,0.432215422391891,15.6091718673706,0.311384707689285,13.9253196716309,-0.379224181175232,134.454833984375,0.250124216079712,-0.0858713909983635,-117.970169067383,2.0,10.2918643951416,-26.7131252288818,0.688615262508392,0.567784607410431,1.0,0.498172044754028,176.62809753418,0.0674311593174934,42.1732559204102,154.97282409668
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,74.2950134277344,106.745971679688,722.496276855469,21.6274738311768,140.838241577148,-126.155693054199,181.258605957031,-14.2996301651001,9.20225429534912,55.2349853515625,16.7164840698242,284.65087890625,0.204258933663368,0.410376787185669,33.7275161743164,0.331003159284592,2.68166565895081,-0.696834981441498,174.610855102539,0.218649342656136,-0.0789855942130089,-296.495697021484,5.0,1.27210199832916,-33.6075096130371,0.668996870517731,0.589623212814331,2.0,1.00120210647583,250.878265380859,0.0508296750485897,76.2674102783203,426.000579833984
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,,,,,,,,,,,12.0112419128418,,,,26.0267581939697,,,,,,,,3.0,,,,,2.0,,,,,
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,44.2364501953125,77.4881362915039,372.414611816406,26.0451393127441,155.971588134766,-47.2191123962402,82.7128067016602,-11.7529067993164,9.08690166473389,59.7316589355469,8.97244930267334,192.918914794922,0.350320219993591,0.363414257764816,14.4115514755249,0.447050243616104,13.1293659210205,-0.387917637825012,126.791786193848,0.205584391951561,-0.096553273499012,-135.340774536133,3.0,3.8293719291687,-33.6865196228027,0.552949786186218,0.636585772037506,2.0,0.679507851600647,222.098724365234,0.0746513232588768,95.3069381713867,237.073837280273
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,196.264450073242,156.670227050781,946.411682128906,17.519157409668,78.0586853027344,-312.66162109375,249.585525512695,-30.004264831543,10.4078340530396,68.0243301391602,25.7048625946045,516.024353027344,0.17981643974781,0.556092858314514,39.1591377258301,0.131393551826477,2.60145163536072,-0.885890901088715,330.365325927734,0.287738502025604,-0.0850136503577232,-526.292785644531,4.0,1.38432323932648,-50.5051689147949,0.868606448173523,0.443907141685486,0.0,0.707172036170959,263.717712402344,0.0294894073158503,-66.6476211547852,420.118927001953
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,65.6647491455078,23.887580871582,316.949401855469,14.6837997436523,108.154846191406,-69.5478668212891,25.3001823425293,-10.9640846252441,4.39417028427124,51.3219833374023,4.53962087631226,191.098114013672,0.342811048030853,0.733255624771118,13.664379119873,0.361416131258011,9.80192089080811,-0.776617050170898,219.428909301758,0.298995167016983,-0.12243214994669,-232.404937744141,2.0,0.0,-36.63818359375,0.638583838939667,0.266744375228882,2.0,0.282518416643143,79.8240432739258,0.0490681864321232,-139.604873657227,84.5444717407227
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,52.50439453125,63.5561065673828,208.667770385742,11.6022415161133,17.7892684936523,-32.1594657897949,38.9287490844727,-5.84599590301514,3.95261144638062,28.7622032165527,8.50565624237061,322.887268066406,0.49341893196106,0.452388137578964,20.9343433380127,0.0522174760699272,8.77756214141846,-0.27709224820137,154.118026733398,0.202622637152672,-0.0503702461719513,-94.3988265991211,1.0,3.29906678199768,-17.1599617004395,0.947782516479492,0.547611832618713,1.0,0.335417717695236,186.558502197266,0.0340564735233784,32.4404792785645,114.268943786621
-InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,1169.95349121094,1571.24694824219,5546.31787109375,50.6280403137207,121.096412658691,-3919.24975585938,5263.55078125,-129.979949951172,83.8226776123047,129.13459777832,61.6755218505859,1534.56066894531,0.0929680615663528,0.426803320646286,118.720474243164,0.0731409937143326,0.0794287472963333,-1.42975664138794,706.639953613281,0.0808625519275665,-0.047417163848877,-2367.18676757812,5.0,1.62753176689148,-78.5065612792969,0.926859021186829,0.573196649551392,0.0,1.9201625585556,949.017150878906,0.0305788200348616,242.377182006836,3179.130859375
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,47.4183921813965,75.6003799438477,426.372772216797,23.3781394958496,138.979370117188,-57.6435356140137,91.902587890625,-12.1542882919312,8.19965648651123,58.031379699707,9.27044868469238,211.760955810547,0.324373096227646,0.385456562042236,15.6535511016846,0.396245777606964,5.73665952682495,-0.468575090169907,135.195159912109,0.192047834396362,-0.0988002717494965,-164.348175048828,4.0,3.50903391838074,-34.6532402038574,0.603754222393036,0.614543437957764,3.0,0.747061491012573,215.545166015625,0.066653698682785,80.3500061035156,262.024597167969
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,73.28125,111.528953552246,383.399322509766,20.2503108978271,68.4749374389648,-65.3553695678711,99.46630859375,-8.74020767211914,8.70551872253418,40.5813102722168,11.4750699996948,361.420623779297,0.339121103286743,0.396521687507629,29.4449291229248,0.159282729029655,6.98157072067261,-0.35363507270813,170.462921142578,0.139150008559227,-0.04729288443923,-152.026138305664,1.0,4.25418710708618,-20.3310012817383,0.840717256069183,0.603478312492371,1.0,0.53820788860321,259.432647705078,0.047105185687542,88.9697418212891,231.373184204102
-InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,197.487442016602,657.970336914062,1763.89489746094,38.0184211730957,129.367462158203,-376.628265380859,1254.81506347656,-24.88303565979,35.1636009216309,64.921630859375,41.9954528808594,795.542114257812,0.182485312223434,0.230855867266655,68.2885513305664,0.139870375394821,2.5776994228363,-0.44026517868042,213.520812988281,0.11506749689579,-0.0290873926132917,-407.205474853516,4.0,4.71941041946411,-26.9032077789307,0.860129594802856,0.769144117832184,2.0,1.4668345451355,711.388793945312,0.0411050133407116,497.867980957031,1356.68933105469
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,121.227249145508,100.279235839844,703.188781738281,18.5095481872559,85.3443069458008,-181.125228881836,149.826873779297,-16.6290912628174,8.71142196655273,53.8421249389648,15.0844488143921,385.300445556641,0.233011990785599,0.547285318374634,29.2555503845215,0.181334882974625,4.99684524536133,-0.81769722700119,257.576965332031,0.157428368926048,-0.075072705745697,-384.844909667969,4.0,1.21792387962341,-35.332576751709,0.818665146827698,0.452714681625366,2.0,0.676399528980255,213.067794799805,0.0393280684947968,-44.5091781616211,318.343872070312
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,28.7732028961182,97.6297760009766,302.427337646484,16.5689563751221,95.6880569458008,-24.4754447937012,83.0471420288086,-8.50815963745117,5.890793800354,40.4997444152832,14.21169090271,259.843902587891,0.409587323665619,0.227630734443665,21.1303081512451,0.269140511751175,17.9984512329102,-0.193630278110504,80.9300003051758,0.257579475641251,-0.0673098042607307,-68.8417587280273,2.0,5.93181133270264,-23.9307861328125,0.730859458446503,0.772369265556335,2.0,0.657003045082092,274.601959228516,0.0466032810509205,193.671966552734,233.585571289062
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,252.317428588867,1010.66680908203,4241.54638671875,48.2215919494629,159.260559082031,-952.297241210938,3814.4619140625,-56.6724052429199,54.1926651000977,98.6497039794922,63.8826942443848,964.565185546875,0.0999284163117409,0.199778765439987,95.503303527832,0.141712859272957,0.916363000869751,-0.754005610942841,224.516510009766,0.0778286159038544,-0.0448718219995499,-847.370910644531,7.0,0.364693135023117,-50.428108215332,0.858287155628204,0.800221264362335,1.0,3.02019739151001,899.309204101562,0.042908426374197,674.792663574219,3394.17553710938
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,65.099853515625,128.25456237793,634.274658203125,26.5541877746582,70.9803619384766,-93.9031829833984,185.000595092773,-11.1205253601074,11.6764297485352,51.8441543579102,16.2648983001709,368.740478515625,0.209673345088959,0.336686670780182,32.4751014709473,0.161421418190002,4.57596397399902,-0.485653191804886,148.048141479492,0.0993306338787079,-0.0575136877596378,-213.551818847656,4.0,2.02380275726318,-25.289966583252,0.838578581809998,0.663313329219818,4.0,0.956795334815979,291.672698974609,0.0603887401521206,143.624557495117,420.722839355469
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,8.59801864624023,30.2886810302734,74.139762878418,9.38456726074219,43.6011428833008,-3.23257827758789,11.3875684738159,-3.23257827758789,1.85060954093933,25.777193069458,6.28882789611816,153.595962524414,1.0,0.221104368567467,6.98917198181152,0.221104368567467,43.6011428833008,-0.0831281170248985,43.6011428833008,0.187773495912552,-0.0831281170248985,-16.3926258087158,1.0,2.78726530075073,-16.3926258087158,0.778895616531372,0.778895616531372,0.0,0.292839676141739,153.595962524414,0.0475897826254368,109.994827270508,57.7471351623535
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,45.7709922790527,85.0329666137695,283.407409667969,19.3395214080811,105.138633728027,-35.8666725158691,66.6328048706055,-7.86329174041748,6.99449157714844,41.081241607666,11.6196556091309,256.529663085938,0.354353904724121,0.34992054104805,22.7783432006836,0.29070457816124,7.23567485809326,-0.27420175075531,126.555168151855,0.340491086244583,-0.0601150915026665,-99.1700744628906,1.0,11.7894926071167,-21.7417221069336,0.709295392036438,0.650079429149628,0.0,0.509409725666046,235.113128662109,0.0534730888903141,108.557960510254,184.237335205078
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,36.1607475280762,83.6523056030273,297.377532958984,20.2645606994629,32.0736961364746,-31.0665817260742,71.8677368164062,-4.41708278656006,7.01437950134277,33.0255241394043,9.61207008361816,314.066528320312,0.315056979656219,0.301809757947922,21.1879291534424,0.0926609933376312,5.54895782470703,-0.259292125701904,104.468490600586,0.164114952087402,-0.0368664562702179,-89.7514343261719,2.0,2.64667749404907,-12.7609634399414,0.907338976860046,0.698190271854401,2.0,0.59983229637146,241.671722412109,0.0585443675518036,137.203231811523,207.626083374023
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,34.7049598693848,39.7082748413086,225.516738891602,11.7269744873047,100.720947265625,-28.6909713745117,32.8272666931152,-7.99512910842896,3.19897675514221,41.0359344482422,7.08403491973877,172.066940307617,0.404590845108032,0.466381579637527,11.7579650878906,0.369228065013885,12.7436504364014,-0.385562747716904,127.223243713379,0.281978189945221,-0.107442297041416,-105.176849365234,3.0,1.64054918289185,-29.3089580535889,0.630771934986115,0.533618450164795,2.0,0.441148191690445,145.564651489258,0.0429893508553505,18.3414039611816,120.339889526367
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,179.698013305664,47.0025787353516,547.668090820312,6.01202249526978,0.0,-206.69709777832,54.0645790100098,-25.4007682800293,2.86250948905945,59.3603172302246,8.40603542327881,476.130859375,0.143333062529564,0.792666733264923,36.1939659118652,0.0,9.07792949676514,-0.911762535572052,377.4130859375,0.199757322669029,-0.11204544454813,-434.118286132812,0.0,0.0,-53.3482933044434,1.0,0.207333296537399,0.0,0.238484501838684,98.7177734375,0.0126268286257982,-278.6953125,113.549827575684
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,37.3665428161621,72.0855407714844,267.182525634766,19.3920841217041,52.6903991699219,-30.1772022247314,58.2162437438965,-6.28264951705933,6.41558837890625,38.3823394775391,7.42565584182739,278.14501953125,0.372716456651688,0.341396361589432,18.0943431854248,0.15926468372345,5.24720001220703,-0.275711536407471,112.946014404297,0.153498813509941,-0.0574009157717228,-91.2151489257812,2.0,4.59099769592285,-18.9902572631836,0.84073531627655,0.658603608608246,2.0,0.531887948513031,217.889419555664,0.0586154982447624,104.943397521973,175.967376708984
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,100.540634155273,90.8978805541992,717.742370605469,23.581356048584,124.173492431641,-164.928436279297,149.110305786133,-17.9376888275146,10.3177127838135,64.5783309936523,13.9892416000366,313.363372802734,0.211434304714203,0.525184988975525,26.490758895874,0.283801198005676,7.41837596893311,-0.86152172088623,229.787796020508,0.209901332855225,-0.0936994850635529,-376.947509765625,5.0,0.752526998519897,-40.9969787597656,0.716198801994324,0.474815011024475,1.0,0.778894007205963,207.749069213867,0.0538956969976425,-22.0387306213379,340.794830322266
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,57.5224914550781,78.0684280395508,325.000701904297,16.2169361114502,25.3879947662354,-50.7699432373047,68.9039993286133,-7.2857232093811,5.97150897979736,36.0029067993164,10.2284488677979,342.838745117188,0.310149908065796,0.424235582351685,21.8915500640869,0.0689466372132301,3.8822340965271,-0.374434679746628,156.214874267578,0.146474212408066,-0.053733117878437,-137.876861572266,2.0,3.31807708740234,-19.7859706878662,0.931053340435028,0.575764417648315,2.0,0.508175611495972,212.011856079102,0.0440406240522861,55.7969779968262,187.123840332031
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,50.4127311706543,146.316009521484,531.967163085938,19.5475482940674,41.2334022521973,-60.4631996154785,175.486114501953,-6.97454786300659,8.67014217376709,35.2722396850586,17.2848987579346,402.307739257812,0.244077041745186,0.256255030632019,35.5151023864746,0.0929640978574753,5.97377824783325,-0.307342976331711,113.659645080566,0.156769096851349,-0.0354526117444038,-136.319259643555,3.0,3.77671027183533,-15.7246923446655,0.907035887241364,0.743744969367981,2.0,0.892020702362061,329.881500244141,0.0440715551376343,216.22184753418,395.647888183594
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,79.3511657714844,61.8316879272461,774.060363769531,20.4021968841553,272.979553222656,-163.469665527344,127.378150939941,-23.4732494354248,7.66598463058472,82.8737411499023,14.6928634643555,102.763526916504,0.160442620515823,0.562045335769653,22.4731369018555,0.726505875587463,5.24546909332275,-1.15785777568817,211.184646606445,0.132578030228615,-0.166261330246925,-435.057037353516,7.0,1.67609882354736,-62.4715423583984,0.273494124412537,0.437954634428024,3.0,0.902221083641052,164.55842590332,0.0542982667684555,-46.6262245178223,339.003326416016
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,34.5434494018555,22.1324520111084,81.7230911254883,4.86687231063843,0.0,-11.8579959869385,7.59757661819458,-5.92899799346924,1.15864169597626,29.7716159820557,5.21282815933228,238.067016601562,0.5,0.609490990638733,10.5471715927124,0.0,36.3754539489746,-0.209224656224251,145.099685668945,0.198054999113083,-0.104612328112125,-49.8094863891602,0.0,0.298971027135849,-24.9047431945801,1.0,0.390509039163589,0.0,0.134053036570549,92.9673156738281,0.0204432867467403,-52.1323738098145,31.9136066436768
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,128.729568481445,282.251892089844,803.714111328125,20.9958038330078,47.2692947387695,-161.387084960938,353.856628417969,-11.791449546814,13.4599552154541,39.3889541625977,26.7821407318115,593.80908203125,0.229445099830627,0.313224762678146,46.2578582763672,0.0737340375781059,8.71026992797852,-0.392687052488327,200.801605224609,0.153807818889618,-0.0286909528076649,-251.7431640625,3.0,0.725557327270508,-18.3931484222412,0.926265954971313,0.686775267124176,0.0,0.861003875732422,440.276733398438,0.0327507629990578,239.475128173828,551.970947265625
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,,,,,,,,,,13.8336563110352,,,,30.9043445587158,,,,,,,,2.0,,,,,2.0,,,,,
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,51.0818824768066,60.8962097167969,208.313827514648,20.0784168243408,97.1129302978516,-31.7993640899658,37.9089546203613,-9.60944843292236,6.7188663482666,48.7949447631836,6.28882789611816,237.518341064453,0.465003460645676,0.456177473068237,14.8311719894409,0.290208756923676,22.5789241790771,-0.283978462219238,152.651245117188,0.286902904510498,-0.0858154371380806,-95.0280685424805,2.0,10.2046852111816,-28.7165279388428,0.709791243076324,0.543822526931763,0.0,0.338539034128189,181.980026245117,0.060001615434885,29.3287792205811,113.285751342773
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,99.0625381469727,157.678588867188,1077.10241699219,37.1294097900391,189.686569213867,-210.580780029297,335.183013916016,-21.0518474578857,18.8133335113525,78.6766815185547,19.1368980407715,317.009704589844,0.153296291828156,0.385846018791199,34.1031036376953,0.374359518289566,5.22574806213379,-0.820206642150879,195.506729125977,0.129555895924568,-0.0819964036345482,-415.595672607422,6.0,1.63789188861847,-41.5472717285156,0.625640511512756,0.614153981208801,4.0,1.30552911758423,311.189544677734,0.0732774510979652,115.682807922363,661.506713867188
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,321.785705566406,184.086181640625,1350.61987304688,17.7623977661133,73.7174606323242,-611.054016113281,349.569915771484,-48.929084777832,12.6334466934204,86.5558013916016,38.324104309082,637.529235839844,0.148298472166061,0.636101186275482,50.9798965454102,0.103645421564579,0.836227655410767,-1.20792245864868,452.424865722656,0.239105775952339,-0.0967222824692726,-859.130859375,4.0,2.10750961303711,-68.7934036254883,0.896354556083679,0.363898813724518,0.0,0.691024601459503,258.821838378906,0.0249736085534096,-193.60302734375,491.488983154297
-InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,130.438217163086,217.823715209961,1140.49194335938,21.5648345947266,62.5124740600586,-252.083282470703,420.963409423828,-18.0029773712158,12.7262105941772,52.0712623596191,32.8249320983887,527.624755859375,0.147143453359604,0.374540537595749,44.9570655822754,0.105928711593151,2.60647749900818,-0.723832428455353,221.030303955078,0.144197314977646,-0.0516937859356403,-427.160461425781,7.0,0.0869777724146843,-30.5064277648926,0.894071280956268,0.625459432601929,1.0,1.20875525474548,369.106903076172,0.0365420691668987,148.076583862305,713.331420898438
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,59.0048446655273,77.9769973754883,268.882934570312,13.1622934341431,17.0824108123779,-42.8666381835938,56.6497840881348,-6.88704776763916,4.87150382995605,31.7703742980957,9.34165573120117,353.028167724609,0.415920585393906,0.430749386548996,21.4583435058594,0.0461548827588558,7.10492563247681,-0.312936663627625,159.424911499023,0.176108047366142,-0.0502770878374577,-115.821166992188,1.0,1.09105706214905,-18.608081817627,0.953845143318176,0.569250643253326,1.0,0.413556903600693,210.685668945312,0.0355631373822689,51.2607688903809,153.061782836914
-InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,104.176139831543,98.2089767456055,490.680145263672,20.942211151123,41.2039527893066,-113.625930786133,107.117485046387,-13.5552225112915,9.42132186889648,51.0734786987305,14.0348634719849,408.668365478516,0.259665191173553,0.514742076396942,29.6451377868652,0.0915903225541115,9.82738494873047,-0.561434209346771,231.568222045898,0.173182725906372,-0.0669773668050766,-252.57373046875,2.0,7.16809415817261,-30.1312656402588,0.908409655094147,0.485257893800735,2.0,0.52927553653717,218.304107666016,0.0465514548122883,-13.2641229629517,238.106414794922
-InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,93.1281280517578,161.802276611328,397.914031982422,15.8543281555176,0.0,-73.3937911987305,127.515525817871,-4.30945730209351,8.00495052337646,24.3894901275635,17.4913120269775,504.906341552734,0.0776126235723495,0.365308046340942,45.8686866760254,0.0,1.06663501262665,-0.287897348403931,184.446334838867,0.0791637524962425,-0.0169044453650713,-145.361190795898,0.0,1.0157333612442,-8.5351619720459,1.0,0.634691953659058,0.0,0.500197410583496,320.459991455078,0.0314005352556705,136.013656616211,252.552841186523
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,56.803337097168,58.9963417053223,319.259613037109,9.53669929504395,31.7202682495117,-53.2922630310059,55.3497161865234,-8.10684585571289,3.245276927948,33.3597984313965,9.8664493560791,308.5732421875,0.293685853481293,0.490531027317047,17.853551864624,0.0932144373655319,7.86263370513916,-0.460210800170898,166.924530029297,0.211747899651527,-0.0700075030326843,-156.606750488281,3.0,1.47833919525146,-23.8230991363525,0.906785547733307,0.509468972682953,2.0,0.477978140115738,173.368988037109,0.0280249211937189,6.44445371627808,162.652862548828
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,116.904457092285,159.724670410156,533.058837890625,23.0572242736816,33.8861503601074,-118.483322143555,161.881866455078,-12.5808753967285,12.1270732879639,46.9772644042969,12.6080703735352,492.069305419922,0.305756390094757,0.42260354757309,31.869930267334,0.0644278004765511,4.3363823890686,-0.428311109542847,222.270645141602,0.122446238994598,-0.0454792156815529,-225.272552490234,1.0,3.69475102424622,-23.9200401306152,0.93557220697403,0.57739645242691,1.0,0.58519458770752,303.684814453125,0.0438387431204319,81.4141616821289,307.786254882812
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,55.602352142334,96.8577651977539,275.176391601562,21.6244792938232,65.8556365966797,-39.1855735778809,68.2601928710938,-9.58241844177246,8.44352531433105,46.1657485961914,7.42565584182739,324.605773925781,0.384097784757614,0.364700973033905,12.8143444061279,0.168661057949066,15.9620971679688,-0.257021814584732,142.401657104492,0.20003280043602,-0.0628519654273987,-100.357093811035,2.0,4.62869167327881,-24.5412673950195,0.831338942050934,0.635299026966095,2.0,0.447724908590317,248.059768676758,0.0553818605840206,105.658111572266,174.819305419922
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,31.9619083404541,49.408935546875,152.656280517578,14.3444757461548,68.8940353393555,-17.1046028137207,26.4414825439453,-7.17621374130249,4.09184408187866,39.5015983581543,6.75603485107422,216.361709594727,0.736854016780853,0.392793118953705,10.7059650421143,0.24151673913002,27.2592105865479,-0.210205540060997,112.046493530273,0.392007440328598,-0.088191457092762,-59.9623374938965,1.0,12.5050354003906,-25.1571216583252,0.758483290672302,0.607206881046295,1.0,0.324950307607651,173.209259033203,0.0502863675355911,61.1627578735352,92.6939468383789
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,39.4946937561035,84.3077392578125,129.881576538086,11.7283878326416,0.0,-14.5787973403931,31.1207733154297,-5.3714485168457,4.12669992446899,26.9944438934326,8.07244873046875,351.855682373047,0.456997215747833,0.319013863801956,13.8875513076782,0.0,32.0524597167969,-0.117758572101593,112.246849060059,0.188508883118629,-0.0433872640132904,-41.434024810791,0.0,11.5899248123169,-15.266056060791,1.0,0.680986106395721,0.0,0.251374512910843,239.608840942383,0.0333329476416111,127.361999511719,88.4475479125977
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,31.3684864044189,70.0576553344727,151.286483764648,8.92040061950684,16.3753471374512,-14.9011144638062,33.2798042297363,-3.96692895889282,2.84092211723328,21.3764247894287,11.3928632736206,302.099365234375,0.455862015485764,0.309274196624756,15.7451372146606,0.0514180473983288,7.46489906311035,-0.146915912628174,98.4960098266602,0.215010657906532,-0.039111502468586,-46.7890014648438,0.0,6.09828090667725,-12.4560251235962,0.94858193397522,0.690725803375244,0.0,0.328118592500687,219.978698730469,0.0280097611248493,121.482696533203,104.49747467041
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,73.6143493652344,79.5120010375977,420.592498779297,16.4200210571289,98.9245147705078,-79.1223220825195,85.4612503051758,-16.4576587677002,6.42537784576416,58.4774856567383,13.5120697021484,292.389099121094,0.367468804121017,0.480742543935776,23.1719303131104,0.252801090478897,11.5848588943481,-0.516712665557861,188.121109008789,0.195151627063751,-0.107477635145187,-202.196701049805,2.0,5.13741302490234,-42.0574645996094,0.747198879718781,0.519257485866547,2.0,0.55810934305191,203.192520141602,0.041961282491684,15.0714139938354,218.395782470703
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,51.0885276794434,30.5736083984375,37.644344329834,7.04686069488525,0.0,-6.72996425628662,4.02750492095947,-3.36498212814331,2.01375246047974,18.822172164917,0.839999973773956,285.765869140625,0.5,0.625608503818512,7.88000011444092,0.0,42.0889625549316,-0.0824122950434685,178.777572631836,0.5,-0.0412061475217342,-23.5506210327148,0.0,11.1642713546753,-11.7753105163574,1.0,0.374391496181488,0.0,0.0493191219866276,106.988311767578,0.0246595609933138,-71.7892532348633,14.0937213897705
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,305.542419433594,160.733367919922,1328.75549316406,29.4887752532959,154.313491821289,-594.559265136719,312.773284912109,-45.2273979187012,20.13623046875,95.7226486206055,15.8114490509033,528.530395507812,0.168365985155106,0.655282616615295,38.2685508728027,0.225986480712891,4.39210271835327,-1.27512359619141,447.455749511719,0.214147239923477,-0.0969970896840096,-870.710388183594,2.0,0.0,-66.2338714599609,0.774013519287109,0.344717353582382,1.0,0.670790314674377,235.388153076172,0.0431852340698242,-212.067596435547,458.045074462891
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,124.558387756348,11.6895122528076,278.167297363281,3.97760272026062,0.0,-93.8672637939453,8.80922222137451,-15.6445436477661,1.46820378303528,46.3612174987793,2.51999998092651,369.117736816406,0.16666667163372,0.914204061031342,23.6399993896484,0.0,9.38847541809082,-0.688944637775421,337.448944091797,0.16666667163372,-0.11482410877943,-254.301681518555,0.0,0.74952620267868,-42.3836135864258,1.0,0.0857959091663361,0.0,0.0646558403968811,31.6687927246094,0.0107759730890393,-305.780151367188,23.8656177520752
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,131.486068725586,53.7495727539062,418.813507080078,9.90431880950928,14.4672632217407,-127.949371337891,52.3038177490234,-17.8954734802246,4.26272106170654,51.4839744567871,7.29562091827393,415.9228515625,0.354042232036591,0.709831357002258,26.0223789215088,0.0336143039166927,5.12202215194702,-0.690738379955292,305.50439453125,0.135009005665779,-0.0966092273592949,-297.286956787109,0.0,0.632631838321686,-41.5796585083008,0.966385722160339,0.290168613195419,0.0,0.282363682985306,124.885704040527,0.0230124220252037,-180.618698120117,121.52653503418
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,114.608436584473,175.258224487305,1428.26452636719,34.4790000915527,253.347473144531,-304.036773681641,464.930358886719,-36.1918258666992,18.5632400512695,101.700988769531,20.2941055297852,285.045196533203,0.148254826664925,0.395383298397064,32.9958953857422,0.470562636852264,5.22699594497681,-1.04888486862183,212.871475219727,0.0891048386693001,-0.124856807291508,-564.7119140625,8.0,0.0504400841891766,-67.2219924926758,0.529437363147736,0.604616701602936,5.0,1.60394561290741,325.521209716797,0.0640406161546707,112.649726867676,863.552551269531
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,57.4748954772949,110.129760742188,376.0126953125,20.0378437042236,43.9995498657227,-52.7882995605469,101.149604797363,-7.26888084411621,8.20340251922607,37.7929992675781,11.0948629379272,365.395935058594,0.336024343967438,0.342919439077377,29.023136138916,0.107474446296692,7.55040788650513,-0.314957231283188,140.389663696289,0.135117962956429,-0.0433692075312138,-128.94206237793,1.0,4.00238609313965,-17.7551574707031,0.892525553703308,0.6570805311203,1.0,0.60350114107132,269.005798339844,0.0489449575543404,128.616134643555,247.07063293457
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,67.5374298095703,118.044776916504,422.542236328125,19.4127674102783,17.583101272583,-66.2439880371094,115.784049987793,-5.02376890182495,8.36287498474121,31.0744590759277,13.118483543396,413.209442138672,0.226301282644272,0.363921880722046,31.3215160369873,0.040815707296133,1.99287176132202,-0.356952250003815,156.774826049805,0.15037402510643,-0.0270703174173832,-153.772369384766,2.0,2.14897155761719,-11.6616907119751,0.959184288978577,0.636078119277954,2.0,0.623896300792694,274.017700195312,0.0450629182159901,117.242866516113,268.769866943359
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,211.621566772461,37.8652610778809,1016.02758789062,14.9930458068848,215.734909057617,-430.46875,77.0233917236328,-41.3493461608887,7.48882484436035,97.7767486572266,8.80882835388184,283.751647949219,0.162827834486961,0.848227441310883,34.7951736450195,0.431913316249847,5.1333270072937,-1.72541677951813,423.678192138672,0.13060587644577,-0.165737599134445,-861.822448730469,4.0,1.15417337417603,-82.7836990356445,0.568086683750153,0.15177258849144,2.0,0.308727294206619,75.8083648681641,0.0300169140100479,-347.869842529297,154.205139160156
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,28.0900707244873,68.5082321166992,195.097671508789,12.4138526916504,67.0442123413086,-17.6327533721924,43.0041236877441,-5.73629808425903,3.85825872421265,30.8702507019043,9.43324184417725,243.75846862793,0.456663727760315,0.29079258441925,12.6447582244873,0.215713113546371,8.41440582275391,-0.182536885142326,90.3791122436523,0.418607264757156,-0.0593830123543739,-56.7329559326172,2.0,3.30432319641113,-18.4563980102539,0.784286856651306,0.70920741558075,0.0,0.44518506526947,220.423568725586,0.0399412661790848,130.044448852539,138.364715576172
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,93.6719589233398,168.304275512695,786.904602050781,21.288143157959,123.136566162109,-144.012680053711,258.753509521484,-14.8410196304321,10.8960409164429,50.2837867736816,24.4208984375,388.699584960938,0.196721315383911,0.357559025287628,39.3591003417969,0.240578100085258,3.81240010261536,-0.549716591835022,183.011627197266,0.160878926515579,-0.0566502511501312,-281.364837646484,6.0,0.485199421644211,-28.9956455230713,0.75942188501358,0.642440974712372,2.0,0.987698435783386,328.824523925781,0.041591715067625,145.812896728516,505.539764404297
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,81.311767578125,113.181045532227,540.470520019531,20.0989723205566,93.362434387207,-99.6491546630859,138.705581665039,-13.9861764907837,8.86391639709473,51.8126945495605,11.0948629379272,347.650970458984,0.246772617101669,0.418070822954178,33.3451385498047,0.211699768900871,5.16758584976196,-0.512353897094727,184.37483215332,0.158551320433617,-0.0719110146164894,-225.954940795898,3.0,0.862616956233978,-31.7137222290039,0.788300216197968,0.581929206848145,1.0,0.713165521621704,256.638580322266,0.0455745160579681,72.2637405395508,314.515563964844
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,45.0614204406738,106.577095031738,335.625091552734,18.0935802459717,41.0272369384766,-38.8377914428711,91.8572692871094,-6.88369464874268,7.04578351974487,35.7709159851074,13.118483543396,348.380676269531,0.310662299394608,0.297163426876068,20.7615165710449,0.105357997119427,10.4490261077881,-0.256120890378952,115.717781066895,0.159336507320404,-0.0453954227268696,-99.7354965209961,2.0,3.2428617477417,-17.6773376464844,0.894641995429993,0.702836573123932,1.0,0.605764746665955,273.690124511719,0.0464643388986588,157.97233581543,235.889587402344
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,91.9852600097656,169.744567871094,663.510925292969,27.8942337036133,78.2845611572266,-119.299797058105,220.149307250977,-12.9496374130249,14.2705602645874,53.2064971923828,17.078483581543,433.310821533203,0.214430093765259,0.351451188325882,35.2815170288086,0.153020471334457,8.27960395812988,-0.455812782049179,179.800811767578,0.146045953035355,-0.0494771152734756,-233.191711425781,4.0,4.65886497497559,-25.3122634887695,0.846979558467865,0.648548781871796,2.0,0.841131925582886,331.794555664062,0.054524015635252,151.993759155273,430.319213867188
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,114.758331298828,173.77604675293,946.002258300781,27.4696350097656,125.880256652832,-202.105255126953,306.043579101562,-19.7512626647949,14.7554235458374,64.2398452758789,21.2084846496582,411.273712158203,0.223942279815674,0.397728472948074,34.0115165710449,0.234346702694893,4.73219537734985,-0.700454711914062,213.641418457031,0.168795615434647,-0.0684537589550018,-376.252014160156,5.0,1.08291244506836,-36.7702102661133,0.765653312206268,0.602271556854248,1.0,1.06068336963654,323.512542724609,0.0511392243206501,109.871124267578,569.750244140625
-InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,126.603973388672,324.206878662109,1424.42333984375,27.7936229705811,95.9480667114258,-268.589630126953,687.803100585938,-23.5396671295166,18.661319732666,62.8529167175293,29.9773826599121,575.476440429688,0.169479683041573,0.280836135149002,52.3026161193848,0.142902255058289,4.0350284576416,-0.595792353153229,188.560256958008,0.102789171040058,-0.0522162839770317,-400.029571533203,5.0,0.693541646003723,-35.0592918395996,0.857097744941711,0.71916389465332,5.0,1.52570223808289,482.864227294922,0.0413950122892857,294.303985595703,1024.39379882812
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,17.1436214447021,62.6272735595703,159.676727294922,8.92954444885254,54.6921424865723,-9.69219207763672,35.406494140625,-3.92691707611084,2.52203750610352,22.833215713501,12.7768630981445,227.745269775391,0.495842397212982,0.214910745620728,16.7031364440918,0.193643406033516,21.6192951202393,-0.121500350534916,60.6988334655762,0.358125895261765,-0.0492274425923824,-34.3162460327148,2.0,1.75696194171906,-13.9036722183228,0.806356608867645,0.785089254379272,0.0,0.44385227560997,221.738586425781,0.0316160097718239,161.039749145508,125.360488891602
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,24.4792499542236,93.5007553100586,306.161346435547,18.8418064117432,73.800178527832,-21.8194732666016,83.3414916992188,-6.1004467010498,6.47182464599609,36.6023979187012,14.0764837265015,269.682006835938,0.317749559879303,0.207486420869827,19.8035163879395,0.214858815073967,13.1484098434448,-0.184942126274109,71.2678909301758,0.227410063147545,-0.0517074652016163,-63.5243225097656,3.0,3.24688982963562,-17.760591506958,0.785141170024872,0.79251354932785,1.0,0.70640355348587,272.214294433594,0.0548552647233009,200.946395874023,242.637023925781
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,33.383960723877,104.48006439209,338.095489501953,17.1391067504883,47.9584083557129,-30.398473739624,95.1365356445312,-7.94701528549194,6.3637580871582,38.5423011779785,14.7640695571899,323.342041015625,0.410623252391815,0.242151364684105,18.8319301605225,0.129163339734077,4.46714019775391,-0.22049605846405,89.9109115600586,0.115014210343361,-0.0576438680291176,-81.8702850341797,2.0,0.282129257917404,-21.4031944274902,0.870836675167084,0.757848620414734,0.0,0.690075159072876,281.389526367188,0.0461596734821796,191.478637695312,256.225219726562
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,34.4005470275879,66.6452255249023,213.465316772461,10.58371925354,23.7547931671143,-23.1011486053467,44.7545585632324,-7.4005446434021,3.3643205165863,33.8648796081543,14.9512424468994,294.122192382812,0.406947672367096,0.340445190668106,12.8267583847046,0.0747295171022415,9.50331401824951,-0.228620633482933,108.219688415527,0.393882721662521,-0.0732395276427269,-72.6732406616211,3.0,0.158389642834663,-23.2811603546143,0.92527049779892,0.659554839134216,0.0,0.442913711071014,209.657287597656,0.0332950167357922,101.437606811523,140.792083740234
-InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,136.657424926758,273.205108642578,709.620849609375,28.1050987243652,76.3112487792969,-151.474838256836,302.828033447266,-18.3494071960449,17.9930267333984,56.7668647766113,15.5316905975342,563.893798828125,0.264376759529114,0.33342257142067,31.3283081054688,0.119198128581047,14.4907474517822,-0.369574725627899,213.45881652832,0.169619515538216,-0.0447696633636951,-236.603607177734,3.0,7.65475559234619,-28.6617660522461,0.880801856517792,0.666577458381653,3.0,0.738852739334106,426.746246337891,0.0439001508057117,213.287445068359,473.017242431641
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,36.6291580200195,73.6905212402344,189.319351196289,12.3265027999878,23.0109233856201,-20.8783130645752,42.0029830932617,-3.76307439804077,4.09417486190796,23.6561489105225,10.6616563796997,309.133148193359,0.604933142662048,0.332027405500412,20.216344833374,0.0692799463868141,13.920069694519,-0.189252853393555,110.28092956543,0.138233885169029,-0.0341106355190277,-62.8592109680176,0.0,0.986830174922943,-11.3296451568604,0.930720031261444,0.66797262430191,0.0,0.380738794803619,221.863128662109,0.0371119193732738,111.582206726074,126.460136413574
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,60.4659309387207,130.966033935547,449.119506835938,24.4128456115723,40.1731147766113,-62.0676689147949,134.435302734375,-7.31615209579468,10.6813373565674,41.1343574523926,11.7984838485718,397.356262207031,0.294637829065323,0.315861225128174,31.3215160369873,0.0918181017041206,6.02239322662354,-0.324228346347809,138.19856262207,0.120897382497787,-0.0382180288434029,-141.859436035156,2.0,3.61592102050781,-16.7215118408203,0.90818190574646,0.684138774871826,2.0,0.702261567115784,299.330810546875,0.0557970441877842,161.132247924805,307.260070800781
\ No newline at end of file
+SMILES,FNSA-3,FPSA-3,PPSA-3,DPSA-3,WNSA-1,bpol,RNCG,TPSA,RNCS,RPCG,RPCS,RHSA,WPSA-1,nHBAcc,apol,PNSA-1,FNSA-1,DPSA-1,THSA,FNSA-2,FPSA-2,PPSA-1,PNSA-3
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,-0.0443260036408901,0.0294718872755766,10.4660749435425,26.2071533203125,60.9271049499512,5.88603496551514,0.377663969993591,0.0,24.2228965759277,0.187073335051537,3.2416455745697,1.0,65.1835556030273,0.0,12.5539646148682,171.567352294922,0.483124136924744,11.9859285354614,355.120635986328,-0.167652815580368,0.179365277290344,183.553283691406,-15.74107837677
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,-0.0988162085413933,0.0170025993138552,4.93859386444092,33.6408615112305,56.1249389648438,8.46603488922119,0.3819200694561,0.0,21.4370918273926,0.173232227563858,0.0,1.0,28.2427234649658,0.0,16.8939647674561,193.227020263672,0.665242314338684,-95.992935180664,290.461120605469,-0.298972636461258,0.150446519255638,97.2340927124023,-28.7022666931152
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,-0.0433407947421074,0.0498678050935268,25.2741622924805,47.2402839660645,86.3976745605469,17.3052768707275,0.210286468267441,77.6955108642578,6.89330720901489,0.143205851316452,5.55351591110229,0.846700966358185,170.472137451172,5.0,32.1947212219238,170.469039916992,0.336348086595535,165.885192871094,429.127746582031,-0.444874852895737,0.877787172794342,336.354217529297,-21.966121673584
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,-0.0442551821470261,0.0336600169539452,18.0719013214111,41.8322982788086,106.3623046875,19.1368980407715,0.331758260726929,29.4471454620361,5.1964545249939,0.101118057966232,0.59148496389389,0.945152878761292,181.894180297852,0.0,30.2991027832031,198.106262207031,0.368984967470169,140.682693481445,507.448089599609,-0.384819686412811,0.658094584941864,338.788970947266,-23.7603950500488
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,-0.0488625653088093,0.0135237295180559,8.52413368225098,39.3226661682129,291.491943359375,9.0712423324585,0.194819450378418,0.0,8.69408702850342,0.202244848012924,1.36747050285339,1.0,105.797988891602,0.0,21.7287578582764,462.458526611328,0.733700811862946,-294.607635498047,630.309387207031,-0.477211534976959,0.173205524682999,167.850875854492,-30.7985343933105
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-0.0812453031539917,0.0676767528057098,25.240629196167,55.5417633056641,52.1236839294434,8.31244945526123,0.312163054943085,113.003150939941,9.4590129852295,0.199549213051796,4.86029577255249,0.697008848190308,86.9744491577148,4.0,19.3295516967773,139.757278442383,0.374725967645645,93.4440536499023,259.955474853516,-0.412215083837509,0.687828958034515,233.20133972168,-30.3011341094971
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,-0.0388259999454021,0.0515776611864567,24.297550201416,42.587963104248,74.9294357299805,13.9848976135254,0.275504916906357,44.2375526428223,5.73680257797241,0.113046564161777,3.37860989570618,0.906094670295715,146.993240356445,2.0,34.4151000976562,159.056579589844,0.337637603282928,152.973541259766,426.849151611328,-0.370650857686996,0.727126359939575,312.030120849609,-18.290412902832
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,7.24682807922363,,,,,,,,1.0,13.0711717605591,,,,,,,,
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,-0.0685494989156723,0.0446811243891716,27.4993667602539,69.688720703125,129.252014160156,19.3636913299561,0.198499113321304,153.328414916992,3.85536623001099,0.140928372740746,0.345696538686752,0.750871121883392,249.536865234375,6.0,39.0143089294434,210.009384155273,0.341224431991577,195.439483642578,462.129852294922,-0.592568695545197,1.14402651786804,405.448883056641,-42.1893539428711
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,-0.075014740228653,0.0446872152388096,27.7982959747314,74.4622421264648,150.047149658203,22.795726776123,0.185648679733276,105.510726928711,4.42527198791504,0.155233219265938,0.673698782920837,0.830385982990265,236.916137695312,4.0,43.046272277832,241.208648681641,0.387755513191223,139.646438598633,516.552978515625,-0.689892053604126,1.08930134773254,380.855072021484,-46.663948059082
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,-0.0271261613816023,0.0210079345852137,21.2962093353271,48.7946014404297,387.359252929688,47.289867401123,0.150228843092918,44.6088714599609,0.744432389736176,0.141805157065392,0.267574846744537,0.955994963645935,640.273315429688,4.0,70.7861328125,382.115814208984,0.376943320035934,249.490539550781,969.11328125,-0.781554281711578,1.29184567928314,631.606323242188,-27.4983901977539
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,-0.0440099202096462,0.0402603559195995,11.107048034668,23.2485275268555,19.0161647796631,8.47524166107178,0.838823616504669,28.1086387634277,23.5781898498535,0.210752800107002,6.21948623657227,0.898113012313843,57.0938949584961,1.0,11.8427581787109,68.9289855957031,0.249850869178772,138.022537231445,247.771881103516,-0.105158373713493,0.315726190805435,206.951538085938,-12.1414794921875
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,-0.0310464035719633,0.0186425484716892,16.997673034668,45.3047790527344,582.480834960938,13.118483543396,0.0818469971418381,0.0,6.9909234046936,0.0842571407556534,0.803358376026154,1.0,248.83935546875,0.0,43.2015151977539,638.847900390625,0.700669646263123,-365.928192138672,911.767639160156,-0.523624300956726,0.223695486783981,272.919708251953,-28.3071060180664
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.0381404533982277,0.0442636981606483,11.0377054214478,20.5485038757324,18.7512359619141,6.78603506088257,0.643164932727814,27.3318557739258,17.5788917541504,0.203332528471947,5.73062038421631,0.890393078327179,43.4304084777832,1.0,13.2339649200439,75.1967010498047,0.301555812358856,98.9690704345703,222.030624389648,-0.123785085976124,0.286703050136566,174.165771484375,-9.51079845428467
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.0243367701768875,0.0414706207811832,14.2022075653076,22.5366821289062,26.2622547149658,11.3652772903442,0.487739443778992,18.3488655090332,8.94946479797363,0.200294524431229,4.26698112487793,0.946421086788177,91.0195388793945,1.0,22.5147228240967,76.6861114501953,0.223924398422241,189.092071533203,324.115417480469,-0.138750270009041,0.480879694223404,265.778167724609,-8.33447456359863
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,-0.0315551534295082,0.0343607775866985,22.7197227478027,43.5843391418457,147.988204956055,28.3665542602539,0.239826425909996,6.88822841644287,1.05864751338959,0.0527256280183792,0.318364769220352,0.989582419395447,289.211761474609,1.0,50.4314460754395,223.813888549805,0.338490873575211,213.583206176758,654.32275390625,-0.485305637121201,0.948427617549896,437.397094726562,-20.864616394043
+InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,-0.00896804314106703,0.0248664133250713,8.73460578918457,11.8847312927246,10.4074220657349,21.5937252044678,0.588961839675903,6.2938289642334,3.70682525634766,0.106841154396534,0.0,0.982082188129425,112.976997375488,1.0,30.4042739868164,29.6287288665771,0.0843495652079582,292.003723144531,344.967346191406,-0.0527511760592461,0.572636485099792,321.632446289062,-3.15012526512146
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,-0.0360804349184036,0.0354518964886665,12.9592657089233,26.1482906341553,19.6743583679199,19.4073123931885,0.429684996604919,51.6828498840332,12.6529970169067,0.23135744035244,4.59093618392944,0.858614265918732,113.948837280273,2.0,24.5926876068115,53.8219795227051,0.147237598896027,257.901123046875,313.862213134766,-0.133782133460045,0.774831771850586,311.723083496094,-13.1890249252319
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,-0.0967381373047829,0.0565190985798836,16.4842586517334,44.69873046875,36.8401985168457,4.65762090682983,0.644758880138397,53.796573638916,34.6858215332031,0.300661385059357,14.9300680160522,0.81554925441742,48.2243118286133,1.0,8.50237941741943,126.312911987305,0.433085411787033,39.0323829650879,237.861633300781,-0.202149912714958,0.264616936445236,165.345291137695,-28.2144718170166
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,-0.108782470226288,0.0158782359212637,5.3768835067749,42.2141418457031,101.334762573242,3.19320702552795,0.225695297122002,14.4978284835815,15.020359992981,0.500237584114075,0.283172369003296,0.957187116146088,13.3370780944824,0.0,15.0867929458618,299.247161865234,0.883693516254425,-259.862030029297,324.134490966797,-0.543065905570984,0.0714751034975052,39.3851318359375,-36.8372573852539
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,-0.0529068671166897,0.0370322465896606,34.8815994262695,84.7158966064453,376.597015380859,31.8037605285645,0.168481737375259,92.457389831543,6.40075731277466,0.0937473028898239,0.271678596735001,0.90184211730957,510.625671386719,6.0,54.5802383422852,399.816345214844,0.424467295408249,142.292297363281,849.467590332031,-0.992215991020203,1.34533977508545,542.108642578125,-49.834300994873
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,-0.0984283536672592,0.0638372600078583,20.6119689941406,52.3928146362305,38.7468414306641,5.89924192428589,0.45930016040802,110.17162322998,23.1652946472168,0.289791762828827,6.94929361343384,0.658787846565247,65.5066146850586,3.0,10.5227575302124,120.002708435059,0.371660023927689,82.8776092529297,212.711410522461,-0.281064003705978,0.475175559520721,202.880325317383,-31.7808456420898
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.0246505867689848,0.0384188592433929,12.9911231994629,21.3265819549561,27.4113235473633,11.3652772903442,0.487908631563187,17.7892684936523,8.67953777313232,0.200358912348747,4.74261426925659,0.947391510009766,86.9303207397461,1.0,22.5147228240967,81.0639572143555,0.239731758832932,176.016494750977,320.355133056641,-0.148497104644775,0.470933139324188,257.080444335938,-8.33545780181885
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,-0.030341936275363,0.0303708147257566,10.7301111221313,21.4500198364258,28.5515289306641,16.787691116333,0.474806219339371,25.4948921203613,7.92385768890381,0.165455833077431,2.87327408790588,0.927838504314423,96.2717361450195,2.0,21.1303081512451,80.8130722045898,0.228735640645027,191.677230834961,327.808471679688,-0.172650307416916,0.582152545452118,272.490295410156,-10.7199077606201
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,-0.0451931469142437,0.0371527820825577,15.7695827484131,34.9519195556641,50.8624725341797,16.9504833221436,0.338667839765549,49.9519271850586,8.54535961151123,0.170934543013573,0.99987292289734,0.882314383983612,129.297271728516,0.0,27.2055168151855,119.830833435059,0.282318741083145,184.790618896484,374.500366210938,-0.26302894949913,0.668644785881042,304.621459960938,-19.1823348999023
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,-0.0760483890771866,0.0350492186844349,17.3517246246338,55.0008010864258,138.594055175781,11.4884490966797,0.228440493345261,69.0453796386719,4.0234203338623,0.148967191576958,1.26021587848663,0.860533356666565,106.49764251709,3.0,38.1115493774414,279.949890136719,0.565478384494781,-64.8324127197266,426.02197265625,-0.74376255273819,0.571517765522003,215.117477416992,-37.6490745544434
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,-0.0869913399219513,0.0781132876873016,20.6088771820068,43.5600776672363,30.4544277191162,5.99282789230347,0.418331414461136,58.463077545166,15.9924993515015,0.278585582971573,9.90991687774658,0.778408944606781,39.1535186767578,2.0,9.52717208862305,115.430625915527,0.437513679265976,32.9719314575195,205.370101928711,-0.296627998352051,0.381357669830322,148.402557373047,-22.9512004852295
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,-0.044475581496954,0.0262533370405436,8.29984474182129,22.3605480194092,47.0644454956055,8.90844917297363,0.243461221456528,0.0,11.1560001373291,0.24844266474247,0.750065922737122,1.0,52.8828048706055,0.0,19.6915512084961,148.8701171875,0.470892876386642,18.4041118621826,316.144348144531,-0.245068863034248,0.275365591049194,167.274230957031,-14.0607032775879
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,-0.0551121309399605,0.0445645302534103,15.3640756607056,34.3645439147949,25.7241497039795,24.0248622894287,0.265187621116638,77.4792175292969,2.43937420845032,0.419031977653503,1.20035588741302,0.775266349315643,93.1354217529297,4.0,18.1191368103027,74.6146240234375,0.216424733400345,195.530914306641,267.280944824219,-0.234013840556145,0.847257375717163,270.145538330078,-19.000467300415
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,-0.0591565668582916,0.0490716211497784,18.6644248962402,41.164665222168,44.3395195007324,21.3476905822754,0.25900411605835,66.3535079956055,6.1295747756958,0.316032499074936,0.815456986427307,0.825546503067017,100.327125549316,4.0,25.6343097686768,116.57536315918,0.306494414806366,147.199951171875,313.997192382812,-0.323514133691788,0.732016086578369,263.775329589844,-22.5002422332764
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,-0.0152010945603251,0.0338070392608643,11.8165235519409,17.1297397613525,24.5345897674561,13.118483543396,0.208656489849091,0.0,4.65243339538574,0.116024285554886,1.61188435554504,1.0,97.6355743408203,0.0,22.0815162658691,70.1933898925781,0.200823083519936,209.141708374023,349.528503417969,-0.0985153019428253,0.392042338848114,279.335113525391,-5.31321573257446
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,-0.150055900216103,0.0,0.0,72.8014831542969,235.382583618164,5.03999996185303,0.0877137333154678,0.0,3.46251368522644,0.126115366816521,0.0,1.0,0.0,0.0,43.7599983215332,485.162445068359,1.0,-485.162445068359,485.162445068359,-1.80262756347656,0.0,0.0,-72.8014831542969
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,-0.052639689296484,0.033259954303503,20.163330078125,52.0753211975098,164.366775512695,17.0856914520264,0.200345665216446,53.9467506408691,9.52267456054688,0.143894895911217,0.923161268234253,0.91101336479187,203.153442382812,3.0,44.2943077087402,271.127410888672,0.447231948375702,63.9796295166016,552.287719726562,-0.63964319229126,0.790583789348602,335.107055664062,-31.9119930267334
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.092862069606781,0.0371579118072987,24.1321125030518,84.441146850586,264.531707763672,25.929069519043,0.152720645070076,115.020874023438,3.54033875465393,0.185181498527527,3.17392110824585,0.822894275188446,157.250335693359,4.0,46.8309288024902,407.318054199219,0.627176284790039,-165.18864440918,534.426635742188,-1.41132879257202,0.838961601257324,242.129425048828,-60.3090362548828
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,-0.0546002462506294,0.0395911335945129,18.9072380065918,44.9822616577148,109.043678283691,14.1244487762451,0.244399026036263,51.8456153869629,0.518266439437866,0.193092212080956,1.48775994777679,0.891436994075775,119.022178649902,2.0,29.7335510253906,228.333877563477,0.478123635053635,20.8946590423584,425.716796875,-0.582376658916473,0.635669529438019,249.228530883789,-26.0750255584717
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,-0.0416045263409615,0.0279373861849308,9.80260848999023,24.4007129669189,38.518310546875,11.9816560745239,0.276108384132385,0.0,1.84597837924957,0.079826757311821,1.96371567249298,1.0,84.596923828125,2.0,18.3783435821533,109.776992797852,0.312863886356354,131.323822021484,350.877807617188,-0.181608498096466,0.398862779140472,241.100814819336,-14.598105430603
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,-0.09075578302145,0.0213978551328182,10.9871053695679,57.5872611999512,162.625869750977,17.6948623657227,0.194431900978088,73.9585723876953,4.73984336853027,0.188113421201706,0.0,0.85596251487732,101.023124694824,3.0,37.9251365661621,316.720794677734,0.616827189922333,-119.973968505859,439.509033203125,-0.883908689022064,0.549083709716797,196.746826171875,-46.600154876709
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-0.11096403002739,0.018677981570363,5.25129413604736,36.4487113952637,51.70458984375,6.72603511810303,0.336679548025131,0.0,22.1470375061035,0.192337721586227,0.0,1.0,27.3401203155518,0.0,15.1539649963379,183.904647827148,0.654118299484253,-86.6603775024414,281.14892578125,-0.332752704620361,0.175951480865479,97.244270324707,-31.197416305542
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,-0.0462609715759754,0.0536659732460976,15.9219560623169,29.6469497680664,29.274564743042,5.23924207687378,0.506360113620758,51.2472305297852,11.0509309768677,0.261896342039108,6.79019737243652,0.827267944812775,58.7481651306152,2.0,7.96075820922852,98.6717987060547,0.332579612731934,99.342658996582,245.439025878906,-0.178143486380577,0.35749813914299,198.014450073242,-13.7249946594238
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-0.12006713449955,0.0293107107281685,11.1807069778442,56.9808692932129,119.89640045166,3.19320702552795,0.362385421991348,57.0122413635254,10.0623168945312,0.221260190010071,6.47083139419556,0.850539922714233,25.611234664917,0.0,22.9287929534912,314.313659667969,0.823987007141113,-247.17268371582,324.4423828125,-0.809848010540009,0.172992751002312,67.1409759521484,-45.800163269043
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,-0.0497349202632904,0.0254231207072735,10.9313344955444,32.316162109375,81.6171722412109,18.24289894104,0.348448485136032,68.2868194580078,16.4927196502686,0.25725257396698,3.0419328212738,0.841184616088867,103.262268066406,3.0,24.6571025848389,189.817916870117,0.441461592912674,50.3402442932129,361.689270019531,-0.358212858438492,0.453211903572083,240.158172607422,-21.3848266601562
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,-0.0582454800605774,0.0146394381299615,9.51159286499023,47.3550720214844,193.777252197266,25.5923118591309,0.177592813968658,0.0,0.0,0.273385167121887,0.0,1.0,228.363876342773,1.0,41.7276878356934,298.245544433594,0.459034293889999,53.2328071594238,649.723876953125,-0.699827313423157,0.824737071990967,351.478332519531,-37.8434791564941
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-0.0977080091834068,0.0308694634586573,8.87235546112061,36.9551315307617,67.1884994506836,2.35320711135864,0.333333343267441,21.6366729736328,23.0551013946533,0.712559044361115,15.4174060821533,0.92471981048584,15.4190464019775,0.0,8.96679306030273,233.768005371094,0.813345789909363,-180.120727539062,265.778594970703,-0.29312402009964,0.0672688558697701,53.6472778320312,-28.0827751159668
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,-0.0374332405626774,0.0209180228412151,9.89863204956055,27.6124401092529,96.3971557617188,21.1248989105225,0.370579421520233,1.76714587211609,0.654867887496948,0.136465519666672,0.459207236766815,0.996265649795532,127.531181335449,1.0,32.4951019287109,203.708755493164,0.430482149124146,65.7931671142578,471.443511962891,-0.306261360645294,0.405176639556885,269.501922607422,-17.7138080596924
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,-0.0878428667783737,0.105895102024078,27.1770706176758,49.7211875915527,21.7470664978027,3.7128279209137,0.458762109279633,102.025215148926,16.5664501190186,0.287248551845551,12.7662439346313,0.602460026741028,44.1177520751953,3.0,7.42917203903198,84.7371673583984,0.330177277326584,87.1670913696289,154.616195678711,-0.25159752368927,0.510409832000732,171.904251098633,-22.544116973877
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,-0.056064061820507,0.0367300100624561,14.1778011322021,35.8185539245605,56.0646286010742,13.8060703277588,0.346717715263367,69.0448913574219,3.71267175674438,0.288289874792099,2.38444423675537,0.821127414703369,92.9317321777344,2.0,24.111930847168,145.244979858398,0.37628185749054,95.5105209350586,316.95556640625,-0.337574630975723,0.559557735919952,240.755493164062,-21.6407527923584
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,-0.0377502925693989,0.0278457514941692,12.6023998260498,29.687385559082,50.5597991943359,21.9833126068115,0.301293849945068,42.815013885498,0.566313445568085,0.362270295619965,2.11908173561096,0.905397653579712,154.267868041992,3.0,29.3546886444092,111.714889526367,0.246840685606003,229.149124145508,409.763885498047,-0.247073888778687,0.753870844841003,340.864013671875,-17.0849857330322
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,-0.083452433347702,0.0437950976192951,16.8057270050049,48.8293762207031,42.6856422424316,16.0564842224121,0.261501520872116,132.765182495117,8.90693092346191,0.195351764559746,1.17341792583466,0.654018878936768,104.567169189453,5.0,23.167516708374,111.237190246582,0.289879977703094,161.260955810547,250.970153808594,-0.384779334068298,0.942595303058624,272.498138427734,-32.0236473083496
+InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,-0.0856838077306747,0.0071656284853816,4.40415191650391,57.0672912597656,342.58984375,12.7032070159912,0.110931016504765,0.0,7.6140513420105,0.107774540781975,0.630421698093414,1.0,35.1701622009277,0.0,49.2367935180664,557.3994140625,0.906898140907288,-500.176971435547,614.621826171875,-0.81172925233841,0.083331860601902,57.2224426269531,-52.6631393432617
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,-0.0562187023460865,0.0445950888097286,29.6119174957275,66.9421157836914,184.402603149414,22.574104309082,0.223086312413216,75.60791015625,8.32275104522705,0.118845582008362,3.36525774002075,0.886135637760162,256.5166015625,4.0,44.3478965759277,277.707458496094,0.418223112821579,108.602577209473,588.409606933594,-0.738329648971558,1.02706694602966,386.310028076172,-37.3302001953125
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,-0.0613194182515144,0.0410318747162819,24.5336990356445,61.197681427002,149.041549682617,22.4805183410645,0.231047660112381,102.976776123047,7.27745246887207,0.122897759079933,1.26693761348724,0.827774405479431,208.464416503906,4.0,37.2034797668457,249.267547607422,0.416892498731613,99.382942199707,494.941253662109,-0.71163022518158,0.99535709619522,348.650482177734,-36.6639862060547
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,-0.0658349245786667,0.0243475064635277,8.66000843048096,32.0764083862305,80.8442077636719,6.048828125,0.226421847939491,0.0,15.0231885910034,0.267208397388458,1.45377850532532,1.0,45.6666069030762,0.0,18.1111717224121,227.292495727539,0.639030039310455,-98.9013977050781,355.68359375,-0.361060559749603,0.203952893614769,128.391098022461,-23.4164009094238
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,-0.0452534854412079,0.0539503879845142,19.0785083770752,35.0815238952637,51.9216194152832,7.42565584182739,0.34882789850235,39.1128273010254,8.30125427246094,0.192207485437393,4.32430791854858,0.889396369457245,73.1329803466797,2.0,18.0943431854248,146.824462890625,0.415191620588303,59.9816741943359,314.517761230469,-0.317240327596664,0.446841388940811,206.806137084961,-16.0030174255371
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,-0.0291108936071396,0.0170738287270069,9.38893699645996,25.3970832824707,125.443008422852,21.295726776123,0.266992032527924,0.0,1.21885240077972,0.0736788734793663,1.49138379096985,1.0,176.949478149414,1.0,29.0842742919922,228.118728637695,0.414835065603256,93.6647872924805,549.902221679688,-0.253134816884995,0.357071131467819,321.783508300781,-16.0081462860107
+InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,-0.0656368583440781,0.0576874762773514,24.1564598083496,51.6417007446289,53.1281700134277,13.7784843444824,0.298197209835052,107.717651367188,9.18868827819824,0.167110800743103,3.53417253494263,0.742761969566345,122.220916748047,4.0,27.6455154418945,126.874137878418,0.302985161542892,164.998764038086,311.029388427734,-0.397340476512909,0.914078533649445,291.872894287109,-27.4852390289307
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,-0.134808138012886,0.0643031746149063,15.6889667510986,48.5800399780273,48.0649261474609,4.81199979782104,0.25,46.9842834472656,11.8549556732178,0.5,18.4289093017578,0.807429075241089,11.4634294509888,0.0,5.7480001449585,197.000045776367,0.807429075241089,-150.015762329102,197.000045776367,-0.539232552051544,0.128606349229813,46.9842834472656,-32.8910751342773
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,-0.0655243545770645,0.047885574400425,15.8795013427734,37.6082611083984,39.9805335998535,10.6616563796997,0.436047166585922,76.8942794799805,16.2056560516357,0.263501137495041,5.6135048866272,0.768120765686035,69.9869537353516,0.0,19.2583446502686,120.563659667969,0.363566845655441,90.4861450195312,254.719192504883,-0.300491183996201,0.526017606258392,211.0498046875,-21.7287578582764
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-0.0831534266471863,0.0325892977416515,14.9245204925537,53.0052757263184,130.071929931641,11.8088283538818,0.229636758565903,96.8894271850586,7.62540006637573,0.277622014284134,0.0,0.788431525230408,79.6533660888672,3.0,30.6511726379395,284.026062011719,0.620201408863068,-110.094360351562,361.068328857422,-0.738006711006165,0.451940089464188,173.931686401367,-38.0807571411133
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,-0.0619771778583527,0.0344863049685955,24.2611255645752,67.8620910644531,190.038879394531,32.8717613220215,0.153866082429886,131.61491394043,4.77630519866943,0.11800279468298,0.0,0.812914192676544,304.873840332031,7.0,52.9282379150391,270.133331298828,0.38398465514183,163.233673095703,571.885437011719,-0.977963387966156,1.56891810894012,433.367004394531,-43.6009635925293
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,-0.0872375518083572,0.049074936658144,14.9217748641968,41.4473152160645,34.6472511291504,9.56844902038574,0.349160969257355,114.704429626465,13.4438934326172,0.295053899288177,2.21769237518311,0.622758507728577,57.805850982666,3.0,12.6515512466431,113.948356628418,0.374754905700684,76.164306640625,189.356582641602,-0.349754273891449,0.583533763885498,190.112655639648,-26.5255393981934
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,-0.0631359368562698,0.0525647662580013,16.9699287414551,37.3526382446289,35.8482437133789,3.93962097167969,0.745722830295563,62.7042274475098,46.7599716186523,0.416630834341049,28.2096347808838,0.805772125720978,68.3764343261719,1.0,8.38037872314453,111.040802001953,0.34395158290863,100.756866455078,260.134246826172,-0.118722483515739,0.226449608802795,211.797668457031,-20.3827095031738
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-0.120815426111221,0.0117880180478096,3.21209812164307,36.1329002380371,63.5803642272949,3.86641407012939,0.25,0.0,13.8313856124878,0.354643374681473,0.0,1.0,10.6695623397827,0.0,13.5735864639282,233.332366943359,0.85630202293396,-194.176345825195,272.488403320312,-0.483261704444885,0.0810972228646278,39.1560249328613,-32.9208030700684
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,-0.0477881878614426,0.0485108159482479,12.9885444641113,25.7836093902588,18.4687366485596,8.74565601348877,0.497684478759766,49.008846282959,16.9300098419189,0.268374055624008,6.13884115219116,0.816957235336304,53.2188339233398,2.0,11.0543441772461,68.9787368774414,0.25762814283371,129.787857055664,218.73649597168,-0.134891539812088,0.388698488473892,198.7666015625,-12.7950649261475
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,-0.0746894553303719,0.0544653236865997,33.8644638061523,80.3035278320312,166.15673828125,18.178897857666,0.195106759667397,194.545822143555,6.88440275192261,0.159760817885399,1.26108980178833,0.687105596065521,220.431167602539,2.0,47.7431030273438,267.235290527344,0.429803252220154,87.2913360595703,427.216125488281,-0.79392808675766,1.05326151847839,354.526641845703,-46.4390640258789
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,-0.0678473114967346,0.0641783028841019,24.185733795166,49.7541389465332,56.1888084411621,8.08565616607666,0.332759171724319,85.8530654907227,10.0262460708618,0.212690487504005,5.06744575500488,0.77218371629715,85.8287582397461,3.0,20.656343460083,149.100402832031,0.395646899938583,78.6513900756836,290.999114990234,-0.408336639404297,0.623736798763275,227.75178527832,-25.5684070587158
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,-0.0435743033885956,0.0381057523190975,21.5798740386963,46.2566719055176,135.479904174805,15.8296909332275,0.264260560274124,85.7006988525391,5.41107940673828,0.209171205759048,4.59490442276001,0.848669648170471,185.233200073242,1.0,37.7723083496094,239.230499267578,0.422433346509933,87.8543930053711,480.614685058594,-0.481186866760254,0.65789669752121,327.084899902344,-24.6767978668213
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,-0.0825587511062622,0.035315353423357,13.7004470825195,45.7287788391113,94.2080764770508,4.97282791137695,0.422529369592667,20.2632732391357,8.56182765960693,0.175448760390282,5.62010192871094,0.947767794132233,56.2939567565918,1.0,20.8671722412109,242.838180541992,0.625958859920502,-97.7304306030273,367.682647705078,-0.443190485239029,0.264828085899353,145.10774230957,-32.0283317565918
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,-0.0216790828853846,0.0378336720168591,13.8488893508911,21.78444480896,28.6990814208984,13.5516910552979,0.471282511949539,17.6125545501709,8.30048847198486,0.19353649020195,4.09304094314575,0.951884388923645,105.291076660156,1.0,25.6083087921143,78.4027938842773,0.214187979698181,209.241073608398,348.434112548828,-0.137351602315903,0.503915011882782,287.643859863281,-7.93555593490601
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-0.107287175953388,0.0168528836220503,7.72364330291748,56.8931465148926,178.828308105469,3.35599994659424,0.143447697162628,0.0,6.01753997802734,0.203607723116875,0.947671890258789,1.0,31.2087802886963,0.0,24.1639995574951,390.200897216797,0.851413011550903,-322.103759765625,458.298034667969,-0.751287817955017,0.131113335490227,68.0971298217773,-49.1695022583008
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,-0.0540395900607109,0.0402995124459267,34.0553283691406,79.7217864990234,211.755645751953,37.1105194091797,0.123610183596611,103.049629211426,1.4116313457489,0.10874131321907,0.38985350728035,0.878055810928345,502.363250732422,10.0,50.9474792480469,250.581924438477,0.296527147293091,343.891693115234,742.005920410156,-0.802512407302856,1.90385830402374,594.4736328125,-45.6664581298828
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,-0.122886039316654,0.0506412163376808,22.6488056182861,77.6084213256836,100.780982971191,15.6984844207764,0.212026298046112,159.458724975586,6.39452600479126,0.114851489663124,1.50158333778381,0.643460929393768,99.2431259155273,4.0,27.8695163726807,225.339553833008,0.503844201564789,-3.43855500221252,287.781829833984,-0.922870934009552,0.908788442611694,221.901000976562,-54.9596176147461
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,-0.0453017763793468,0.044154979288578,25.2892417907715,51.2353019714355,127.062141418457,15.5316905975342,0.337852209806442,95.1233978271484,12.200249671936,0.21260978281498,8.01923561096191,0.833914697170258,200.966888427734,2.0,36.9703102111816,221.850311279297,0.387350291013718,129.037582397461,477.614807128906,-0.399199932813644,0.631391584873199,350.887878417969,-25.9460582733154
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,-0.0648703649640083,0.0246433634310961,8.64627265930176,31.4064292907715,47.2676467895508,15.8744840621948,0.471962869167328,6.97732162475586,3.29303669929504,0.0953378081321716,0.179894730448723,0.980113446712494,75.8322982788086,1.0,23.7235164642334,134.720932006836,0.383977800607681,81.4141693115234,343.878692626953,-0.302094370126724,0.484655171632767,216.135101318359,-22.7601585388184
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,-0.0403162427246571,0.0507085993885994,19.0445785522461,34.1861114501953,27.0863189697266,13.118483543396,0.580548107624054,78.4212799072266,19.5589542388916,0.307953417301178,13.7749977111816,0.791193425655365,113.965766906738,1.0,19.3635158538818,72.1207504272461,0.192030608654022,231.327514648438,297.147735595703,-0.130786165595055,0.550283193588257,303.448272705078,-15.1415319442749
+InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,-0.0877384096384048,0.0637327283620834,29.6750926971436,70.5276565551758,85.9581756591797,11.7984838485718,0.226853340864182,153.407531738281,7.50067043304443,0.137753054499626,2.31600856781006,0.670529067516327,130.841766357422,2.0,32.9255142211914,184.61100769043,0.396486163139343,96.3957748413086,312.210266113281,-0.627051830291748,0.954470872879028,281.006805419922,-40.8525657653809
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,-0.0560125410556793,0.0413054004311562,20.4988136291504,48.2964057922363,73.5992813110352,22.1185188293457,0.267105460166931,105.563339233398,6.1007022857666,0.143079861998558,3.18104553222656,0.78728836774826,172.689010620117,3.0,35.9614791870117,148.303588867188,0.298833847045898,199.667221069336,390.711090087891,-0.438858479261398,1.02971172332764,347.970825195312,-27.7975902557373
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,-0.0649020075798035,0.0581488572061062,29.9690074920654,63.4184837341309,91.0679626464844,14.1476907730103,0.215298101305962,102.040046691895,3.04732847213745,0.0862710773944855,1.49625849723816,0.802011728286743,174.552978515625,3.0,33.890308380127,176.699142456055,0.342849314212799,161.985977172852,413.344207763672,-0.493386447429657,0.945690214633942,338.685119628906,-33.4494743347168
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,,,,,9.88482761383057,,,,,,,,0.0,34.1111717224121,,,,,,,,
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,-0.14434227347374,0.029958026483655,23.2145252227783,135.06559753418,501.824401855469,5.15799999237061,0.161628842353821,95.7176208496094,15.2267436981201,0.125341817736626,0.189207881689072,0.876477718353271,98.648193359375,1.0,40.2019996643066,647.597534179688,0.835715770721436,-520.293395996094,679.18408203125,-1.5161064863205,0.298034846782684,127.304138183594,-111.851066589355
+InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,-0.0500241219997406,0.0394764617085457,32.958065032959,74.7221450805664,201.866638183594,42.9170379638672,0.132708176970482,168.387191772461,0.767213761806488,0.101643837988377,0.882251024246216,0.798309445381165,495.156066894531,4.0,73.2429656982422,241.791519165039,0.289612710475922,351.295806884766,666.491638183594,-0.753775060176849,1.84892523288727,593.087341308594,-41.7640838623047
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,-0.0400783494114876,0.0409392006695271,13.335412979126,26.3904151916504,33.7570495605469,9.17886257171631,0.505981922149658,30.4832668304443,15.4239826202393,0.207780539989471,3.30030941963196,0.906417548656464,72.3475570678711,1.0,19.4211368560791,103.632827758789,0.318148761987686,118.47135925293,295.253753662109,-0.190031871199608,0.407273203134537,222.104187011719,-13.0550022125244
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,-0.109198041260242,0.0412323027849197,16.9727573394775,61.9227561950684,101.078536987305,6.60403490066528,0.276223540306091,115.568702697754,8.89704895019531,0.24678273499012,0.791620433330536,0.719246327877045,68.366813659668,3.0,22.7179641723633,245.552368164062,0.596525847911835,-79.4673233032227,296.068695068359,-0.707546949386597,0.478565812110901,166.085037231445,-44.9499969482422
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,-0.0990786254405975,0.0664862468838692,22.2126350402832,55.3141746520996,48.9898719787598,6.559241771698,0.400645881891251,146.625411987305,13.246940612793,0.244030743837357,9.45810222625732,0.561124861240387,62.6287117004395,0.0,16.164758682251,146.635131835938,0.438904255628586,40.8234024047852,187.46826171875,-0.391917139291763,0.501027345657349,187.458541870117,-33.1015434265137
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,-0.0693903937935829,0.0502063147723675,17.1074447631836,40.7517280578613,54.7499504089355,7.58844900131226,0.317841172218323,39.024471282959,6.19711112976074,0.152903541922569,0.855932593345642,0.885472357273102,61.3557662963867,2.0,20.1315517425537,160.678192138672,0.471552580595016,19.3865146636963,301.718414306641,-0.448614180088043,0.502741396427155,180.064697265625,-23.6442832946777
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,-0.0668625459074974,0.0717580243945122,28.5124835968018,55.0797882080078,64.067024230957,9.83886337280273,0.262751519680023,111.241477966309,8.68760585784912,0.173533409833908,2.45036888122559,0.720036029815674,93.813720703125,4.0,22.4231376647949,161.238952636719,0.405793756246567,74.8642120361328,286.100616455078,-0.517673194408417,0.758032023906708,236.103149414062,-26.5673027038574
+InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,-0.046030156314373,0.0509081371128559,23.0469608306885,43.8855819702148,50.1668090820312,14.3236560821533,0.221707463264465,59.7589836120605,2.22667002677917,0.12629446387291,0.786414563655853,0.867999136447906,154.785568237305,5.0,23.2963447570801,110.81282043457,0.244773000478745,231.091033935547,392.957672119141,-0.297759205102921,0.918711543083191,341.903839111328,-20.8386192321777
+InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-0.072958692908287,0.0461501255631447,27.0608062744141,69.8412094116211,149.681884765625,21.5064830780029,0.155796647071838,151.953338623047,0.0,0.126748040318489,0.498256832361221,0.740855276584625,194.141723632812,4.0,44.2735176086426,255.270950317383,0.435344994068146,75.8228378295898,434.411407470703,-0.943970382213593,1.22435677051544,331.093780517578,-42.780403137207
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,-0.0387004837393761,0.0396169126033783,12.6721038818359,25.0510730743408,29.3668174743652,9.83886337280273,0.520833790302277,56.3447685241699,14.1949462890625,0.483215779066086,14.0569858551025,0.823848843574524,72.9474487304688,0.0,14.9431371688843,91.8097457885742,0.287025660276413,136.246505737305,263.521240234375,-0.146987065672874,0.365117222070694,228.056259155273,-12.3789701461792
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,-0.0559678934514523,0.0510305538773537,20.0975227355957,42.139533996582,52.2035140991211,13.941276550293,0.285560727119446,77.852294921875,3.50508379936218,0.18167807161808,4.04320526123047,0.80232161283493,102.901023864746,2.0,25.8787231445312,132.552368164062,0.336569875478745,128.728393554688,315.980834960938,-0.406562298536301,0.801395773887634,261.28076171875,-22.0420112609863
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,-0.0432297401130199,0.0386428534984589,14.5325727462769,30.7901554107666,27.0117530822754,19.0656909942627,0.320646792650223,59.5921020507812,4.32840538024902,0.294728338718414,1.05664420127869,0.841541588306427,114.419914245605,3.0,25.4523086547852,71.8256301879883,0.190988004207611,232.422760009766,316.481903076172,-0.187831342220306,0.795640587806702,304.248382568359,-16.2575817108154
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,-0.0574074797332287,0.0415077768266201,15.7253284454346,37.4743003845215,47.4889984130859,14.5320701599121,0.359598189592361,51.3944931030273,11.6501455307007,0.230515018105507,5.40033292770386,0.864341735839844,96.0402755737305,2.0,25.8479309082031,125.349548339844,0.330866277217865,128.15348815918,327.458099365234,-0.269654333591461,0.545340538024902,253.503036499023,-21.7489719390869
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,-0.0356555618345737,0.0338557995855808,15.9061393737793,32.6578407287598,109.337020874023,12.55006980896,0.30444672703743,8.80627727508545,2.68104219436646,0.157541796565056,2.15033602714539,0.981256067752838,111.393997192383,1.0,30.7899303436279,232.720993041992,0.495340555906296,4.37821006774902,461.013916015625,-0.4210304915905,0.428951412439346,237.099197387695,-16.7517032623291
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,-0.0621903538703918,0.0536097921431065,17.769947052002,38.3840751647949,46.8844795227051,6.75244903564453,0.364190459251404,33.4874153137207,4.75174856185913,0.150138646364212,2.68034934997559,0.898972511291504,62.9867515563965,2.0,19.607551574707,141.444839477539,0.426722079515457,48.5786094665527,297.980895996094,-0.352858573198318,0.474046289920807,190.023452758789,-20.6141300201416
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,-0.031094329431653,0.0222117472440004,8.27704238891602,19.8641128540039,38.6772117614746,13.2812767028809,0.265893131494522,0.0,10.6012678146362,0.208365708589554,0.471803069114685,1.0,100.185256958008,0.0,20.5987224578857,103.791725158691,0.278528928756714,165.059097290039,372.642547607422,-0.13309308886528,0.34474989771843,268.850830078125,-11.5870695114136
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,-0.102068468928337,0.0658017620444298,23.6864261627197,60.4276504516602,34.5780906677246,8.47524166107178,0.515052974224091,140.524520874023,26.8426666259766,0.275024473667145,12.2290506362915,0.609617710113525,94.9977493286133,2.0,10.8847579956055,96.059211730957,0.266856014728546,167.848022460938,219.441909790039,-0.203615352511406,0.55940043926239,263.9072265625,-36.7412261962891
+InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,-0.0387088358402252,0.0326874144375324,22.0756244659424,48.217845916748,86.3067855834961,45.1034507751465,0.173713371157646,88.6403121948242,5.23904180526733,0.117290712893009,0.0,0.868750154972076,369.798248291016,5.0,70.2545471191406,127.794609069824,0.189225688576698,419.766265869141,586.715148925781,-0.426840007305145,1.8288791179657,547.560852050781,-26.1422233581543
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,-0.120459288358688,0.0633037537336349,22.5777168273926,65.5403442382812,69.8502731323242,7.86482810974121,0.212510630488396,154.702392578125,3.968177318573,0.140734255313873,3.99658989906311,0.56624299287796,57.3538246154785,2.0,17.6551723480225,195.847274780273,0.549119651317596,-35.0377235412598,201.954437255859,-0.768746316432953,0.631215035915375,160.809555053711,-42.9626274108887
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-0.0620265901088715,0.0192850716412067,7.61213064193726,32.0950317382812,94.909065246582,9.0712423324585,0.194819450378418,0.0,8.66079711914062,0.202244848012924,0.604231178760529,1.0,60.8918228149414,0.0,21.7287578582764,240.448867797852,0.609168946743011,-86.181510925293,394.716217041016,-0.396213889122009,0.254203170537949,154.267349243164,-24.4829006195068
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,-0.0284754894673824,0.0301230512559414,10.8503665924072,21.1072788238525,46.818000793457,8.74565601348877,0.274197518825531,0.0,6.08793878555298,0.171055272221565,4.66200256347656,1.0,82.9270706176758,0.0,14.1343441009521,129.977279663086,0.360846072435379,100.246879577637,360.201446533203,-0.129575490951538,0.229512482881546,230.224151611328,-10.2569122314453
+InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,-0.0311846174299717,0.036788497120142,10.9083366394043,20.1550388336182,19.8569068908691,8.97244930267334,0.607515275478363,28.5688591003418,17.3560161590576,0.192901566624641,4.28444719314575,0.903651177883148,68.0641632080078,1.0,16.3275508880615,66.967658996582,0.225849255919456,162.579544067383,267.946014404297,-0.0980486050248146,0.336084365844727,229.547210693359,-9.24670314788818
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,-0.0260570757091045,0.0442416183650494,13.6868495941162,21.7480220794678,15.0968236923218,8.10603523254395,0.471505552530289,23.7975635528564,4.8187837600708,0.193905726075172,4.43972778320312,0.923076331615448,80.610466003418,2.0,12.5739650726318,48.799243927002,0.157739534974098,211.767456054688,285.568389892578,-0.100554779171944,0.536918759346008,260.566711425781,-8.06117248535156
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,-0.0291456431150436,0.0405300632119179,24.2237358093262,41.6433067321777,62.5564155578613,24.3049335479736,0.233708947896957,53.0907897949219,3.51424407958984,0.198366895318031,0.823465049266815,0.911170899868011,294.656921386719,3.0,40.0130653381348,104.666580200195,0.175123408436775,388.340118408203,544.582458496094,-0.238611608743668,1.12392246723175,493.006713867188,-17.4195709228516
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-0.0770235359668732,0.0411534793674946,18.0155048370361,51.7336235046387,95.4725799560547,22.6784496307373,0.227560520172119,72.1266250610352,2.9875864982605,0.363705605268478,0.7212935090065,0.835238516330719,96.1645965576172,4.0,22.9055519104004,218.091506958008,0.498194456100464,1.58080196380615,365.63720703125,-0.627170622348785,0.631716549396515,219.672317504883,-33.7181205749512
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,-0.0498077906668186,0.0604233071208,37.5225830078125,68.4529800415039,140.213897705078,19.4472770690918,0.324988603591919,86.4698257446289,11.9578561782837,0.173536017537117,5.80836486816406,0.860756039619446,245.421127319336,3.0,25.6507225036621,225.789016723633,0.363592207431793,169.417144775391,534.525390625,-0.439673066139221,0.769574642181396,395.206176757812,-30.9303970336914
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,-0.109379194676876,0.0649957358837128,21.1354312896729,56.7035598754883,33.2185211181641,13.8060703277588,0.272417098283768,156.507553100586,3.60753035545349,0.146140590310097,2.60897397994995,0.518707573413849,72.5246963500977,4.0,20.4359302520752,102.153686523438,0.314143270254135,120.874458312988,168.674270629883,-0.453629642724991,0.990391850471497,223.028137207031,-35.5681266784668
+InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,-0.0624901913106441,0.0354555398225784,10.2747249603271,28.3838710784912,31.4945583343506,5.33082818984985,0.971684873104095,58.2677574157715,56.6179008483887,0.373753756284714,11.1781024932861,0.798932373523712,52.4847373962402,1.0,6.98917198181152,108.679946899414,0.375027656555176,72.4319229125977,231.524063110352,-0.117002196609974,0.194980651140213,181.111862182617,-18.1091461181641
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,-0.06338781863451,0.027158472687006,10.4838199615479,34.9530334472656,96.7879486083984,6.72603511810303,0.178326770663261,9.43459510803223,9.68077564239502,0.469980090856552,4.43407201766968,0.975559532642365,52.2265167236328,0.0,22.1939659118652,250.730438232422,0.649520516395569,-115.436973571777,376.589324951172,-0.405660420656204,0.218893259763718,135.293472290039,-24.4692134857178
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0860190764069557,0.0724170431494713,18.197452545166,39.812915802002,19.4999122619629,5.46603488922119,0.552041709423065,91.9878158569336,18.142635345459,0.346942931413651,8.03581714630127,0.633933067321777,43.6451835632324,2.0,8.75596523284912,77.6002044677734,0.308811187744141,96.0864791870117,159.299072265625,-0.195015832781792,0.436489254236221,173.686676025391,-21.6154651641846
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,-0.0885245725512505,0.0771599933505058,31.0632076263428,66.7015838623047,44.8648223876953,7.42565584182739,0.427302539348602,155.001068115234,19.945140838623,0.227306678891182,9.90109539031982,0.614982426166534,117.207260131836,3.0,11.8563442230225,111.442756652832,0.276820182800293,179.696258544922,247.580703735352,-0.255482405424118,0.667435944080353,291.139007568359,-35.6383781433105
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,-0.0548364594578743,0.0481030382215977,18.6388072967529,39.886661529541,52.5252571105957,9.70365619659424,0.513765335083008,58.9797286987305,30.3017425537109,0.245679840445518,12.3466272354126,0.847785115242004,97.6129608154297,1.0,16.6963443756104,135.557189941406,0.349846035242081,116.362342834473,328.497009277344,-0.202943339943886,0.377149969339371,251.919540405273,-21.2478523254395
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-0.0447380989789963,0.0337849147617817,45.9669990539551,106.836654663086,653.496276855469,65.89990234375,0.0869698524475098,106.327903747559,0.414958745241165,0.0857325345277786,0.0517126470804214,0.921850919723511,1197.67517089844,9.0,111.224098205566,480.307952880859,0.353017687797546,399.961669921875,1254.24975585938,-1.21396386623383,2.22485494613647,880.269653320312,-60.8696556091309
+InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,-0.0805068463087082,0.0373419933021069,15.6625595092773,49.4299926757812,121.542037963867,7.14962100982666,0.518916308879852,67.3592529296875,14.4973621368408,0.316302448511124,12.4691133499146,0.839405000209808,54.3841400146484,0.0,22.512378692627,289.775238037109,0.690869569778442,-160.114944458008,352.076293945312,-0.474939793348312,0.212512403726578,129.660308837891,-33.7674331665039
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,-0.0559404268860817,0.0288828406482935,18.4199485778809,54.0957946777344,149.691757202148,30.1849327087402,0.206293284893036,150.139389038086,5.4461236000061,0.182953238487244,0.724957704544067,0.764578461647034,257.029602050781,5.0,42.7570686340332,234.719604492188,0.368044972419739,168.307876586914,487.607696533203,-0.584617972373962,1.00382375717163,403.027496337891,-35.6758460998535
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,-0.0633468180894852,0.036294873803854,8.1896104812622,22.483247756958,10.1059865951538,8.47524166107178,0.910916030406952,37.6490592956543,34.2951316833496,0.192297324538231,0.507989287376404,0.833146154880524,40.8078651428223,1.0,10.0827579498291,44.7879028320312,0.198491886258125,136.065170288086,187.991928100586,-0.081221953034401,0.327973395586014,180.853073120117,-14.2936382293701
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,-0.0295850392431021,0.0400303304195404,16.4732685089111,28.6480922698975,42.4256324768066,15.0344839096069,0.454656660556793,18.9384441375732,8.61048984527588,0.0980195105075836,0.554864645004272,0.953979253768921,126.922790527344,0.0,26.4035167694092,103.095039367676,0.250522762537003,205.329574584961,392.581207275391,-0.192114666104317,0.574740469455719,308.424621582031,-12.1748247146606
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,-0.0340115614235401,0.0415764786303043,18.880277633667,34.325252532959,64.2654571533203,13.118483543396,0.293639183044434,16.2282886505127,2.89720988273621,0.163795292377472,2.62340474128723,0.964263498783112,141.950042724609,2.0,20.7615165710449,141.519714355469,0.311642229557037,171.070129394531,437.881256103516,-0.268707126379013,0.593522369861603,312.58984375,-15.444974899292
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,-0.109895318746567,0.0391373485326767,41.0129585266113,156.174880981445,594.645080566406,27.8825531005859,0.0916309207677841,401.404052734375,3.4341607093811,0.0510170608758926,0.399525076150894,0.616953015327454,503.499267578125,8.0,77.0934448242188,567.45068359375,0.5414999127388,-86.9775238037109,646.519775390625,-2.31459259986877,1.95981729030609,480.47314453125,-115.161926269531
+InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,-0.111971154808998,0.0533580705523491,30.5354518890381,94.6136627197266,153.58056640625,18.3141040802002,0.144395083189011,265.942810058594,3.91482186317444,0.120889738202095,1.11773490905762,0.535287857055664,173.91731262207,8.0,38.4318962097168,268.368804931641,0.468951344490051,35.5366973876953,306.331481933594,-1.12732839584351,1.27660620212555,303.905487060547,-64.0782165527344
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,-0.0460973121225834,0.0360813550651073,33.0340995788574,75.2382583618164,375.41064453125,19.0188980102539,0.230252236127853,86.4197616577148,3.52783942222595,0.188046604394913,2.22950720787048,0.905608355998993,462.811706542969,3.0,44.261100769043,410.040679931641,0.447865217924118,95.4634628295898,829.125061035156,-0.721503734588623,0.889480352401733,505.504150390625,-42.204158782959
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,-0.0261980853974819,0.0358725972473621,21.2648582458496,36.7947807312012,93.985725402832,25.6889324188232,0.22601293027401,1.23700213432312,0.279578477144241,0.0705091059207916,0.993402481079102,0.997913241386414,257.412384033203,3.0,44.271068572998,158.548522949219,0.267462223768234,275.691375732422,591.551391601562,-0.32581028342247,0.892344057559967,434.239898681641,-15.5299215316772
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,-0.0436872430145741,0.0434228368103504,8.77567577362061,17.6047878265381,5.69038200378418,6.12603521347046,1.0,28.1565246582031,28.1565246582031,0.389146417379379,10.40793800354,0.860678970813751,35.1532859802246,1.0,7.95396518707275,28.1565246582031,0.139321029186249,145.785110473633,173.941635131836,-0.0436872430145741,0.269885241985321,173.941635131836,-8.82911109924316
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,-0.041547603905201,0.0240989364683628,7.83543491363525,21.3440628051758,41.0996055603027,5.88603496551514,0.547146081924438,0.0,42.6473045349121,0.3219895362854,7.53620624542236,1.0,64.6138916015625,0.0,10.7939653396606,126.407379150391,0.388782948255539,72.3213577270508,325.136108398438,-0.0989510342478752,0.155563816428185,198.728744506836,-13.5086269378662
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,-0.0876990631222725,0.0453395955264568,13.8345375061035,40.5942802429199,38.3461303710938,6.84403514862061,0.601967394351959,51.9454498291016,31.2694664001465,0.286625176668167,16.1800842285156,0.829760432243347,54.7590866088867,1.0,11.595965385437,125.670837402344,0.41185799241066,53.789794921875,253.186019897461,-0.205696508288383,0.29373899102211,179.460632324219,-26.759744644165
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,-0.0222538411617279,0.0263627637177706,8.97875022888184,16.5580654144287,23.616039276123,12.55006980896,0.387785345315933,0.0,1.30201923847198,0.107013434171677,2.22294759750366,1.0,92.3818054199219,1.0,18.4699306488037,69.3397216796875,0.2035903185606,201.905120849609,340.584564208984,-0.0855341702699661,0.334594696760178,271.244842529297,-7.57931470870972
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,-0.0123630343005061,0.0343844257295132,12.8454561233521,17.4640827178955,24.0833396911621,25.3984832763672,0.326152205467224,15.1385498046875,2.18055653572083,0.157511442899704,0.0,0.959477484226227,115.481315612793,3.0,28.3915157318115,64.4657440185547,0.172560453414917,244.652053833008,358.444976806641,-0.132828831672668,0.636923611164093,309.117797851562,-4.6186261177063
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,-0.0570455826818943,0.0353931002318859,22.0951671600342,57.7075233459473,173.7314453125,21.8785190582275,0.226218432188034,92.6216812133789,1.69436287879944,0.182699471712112,0.344739109277725,0.85163414478302,215.992736816406,3.0,45.841480255127,278.291381835938,0.445780485868454,67.6961822509766,531.6572265625,-0.709212779998779,0.881733357906342,345.987548828125,-35.6123580932617
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,-0.0530903302133083,0.0275636222213507,8.92767333984375,26.1232776641846,49.0724143981934,3.69962096214294,0.631549954414368,0.0,52.8239517211914,0.369666755199432,10.6474771499634,1.0,55.83447265625,0.0,7.70037889480591,151.507949829102,0.467771142721176,20.877420425415,323.893341064453,-0.103349409997463,0.117590703070164,172.385375976562,-17.1956043243408
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,-0.0504284016788006,0.0203579589724541,6.2110857963562,21.5964756011963,37.3084030151367,5.88603496551514,0.790209472179413,0.0,60.348316192627,0.226532354950905,5.99859714508057,1.0,55.7737846374512,0.0,9.03396511077881,122.285057067871,0.400811403989792,60.5236320495605,305.09375,-0.0881189554929733,0.131732448935509,182.808685302734,-15.3853893280029
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,-0.0465219989418983,0.0179837234318256,5.58764791488647,20.0423049926758,40.5716857910156,6.75603485107422,0.74269026517868,0.0,63.0193099975586,0.234540984034538,6.11727333068848,1.0,55.9664306640625,0.0,9.9039649963379,130.579086303711,0.420265972614288,49.5476608276367,310.705841064453,-0.0812300369143486,0.112052418291569,180.126754760742,-14.4546566009521
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,-0.132655844092369,0.0717310532927513,39.2907180786133,111.953010559082,110.047912597656,29.5777263641357,0.110938206315041,272.376525878906,2.60650014877319,0.0621478781104088,0.234536036849022,0.502736151218414,189.982650756836,12.0,39.2542724609375,200.908843994141,0.366789013147354,145.932769775391,275.373962402344,-1.25645267963409,2.1690936088562,346.841613769531,-72.6622924804688
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,-0.0413392707705498,0.0452073104679585,17.3844184875488,33.2813873291016,46.9752311706543,9.17886257171631,0.50722873210907,39.2895431518555,19.928783416748,0.208133935928345,6.58421897888184,0.897829532623291,100.90258026123,1.0,19.4211368560791,122.15673828125,0.317662477493286,140.235366821289,345.259307861328,-0.18940657377243,0.406844437122345,262.39208984375,-15.8969688415527
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,-0.0714713260531425,0.025795491412282,8.44441223144531,31.8412666320801,46.773323059082,7.39924192428589,0.449470728635788,0.0,30.8166656494141,0.199925646185875,2.89848756790161,1.0,60.3912506103516,0.0,13.64075756073,142.880386352539,0.436462551355362,41.599235534668,327.360015869141,-0.166385337710381,0.214827984571457,184.479629516602,-23.3968544006348
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.0457137227058411,0.0562754459679127,25.1595115661621,45.597110748291,64.7490539550781,13.7144842147827,0.258128225803375,56.425048828125,3.6020872592926,0.103372484445572,3.1192102432251,0.873791456222534,135.129653930664,2.0,32.1235160827637,144.827209472656,0.323941737413406,157.423553466797,390.652923583984,-0.388896077871323,0.81161642074585,302.250762939453,-20.4375991821289
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,-0.0572540014982224,0.0483360588550568,17.3356761932373,37.8697624206543,55.9671173095703,7.51724195480347,0.507710754871368,47.3318748474121,24.0308990478516,0.255588263273239,11.4459781646729,0.86802726984024,72.6619491577148,1.0,17.1227588653564,156.049865722656,0.435104757547379,46.5492248535156,311.317077636719,-0.25484898686409,0.33086970448494,202.599090576172,-20.5340881347656
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,-0.115431807935238,0.0142623083665967,7.26174306869507,66.0345687866211,191.634872436523,12.105655670166,0.124163895845413,0.0,6.56985950469971,0.163230746984482,0.0,1.0,67.6051788330078,0.0,40.3743438720703,376.377349853516,0.739217817783356,-243.598510742188,509.156219482422,-1.02612006664276,0.361995875835419,132.778854370117,-58.7728233337402
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,-0.0433923080563545,0.0330761969089508,20.6388454437256,47.7147254943848,87.6981887817383,34.4417953491211,0.189779549837112,79.2533340454102,0.643160045146942,0.166522175073624,0.345635235309601,0.872987151145935,301.651306152344,3.0,59.7962036132812,140.546752929688,0.225242853164673,342.88525390625,544.725402832031,-0.350937694311142,1.20710372924805,483.432006835938,-27.0758800506592
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,-0.0678681805729866,0.0413937643170357,15.7169313430786,41.4860191345215,52.0034408569336,15.8520698547363,0.344647526741028,70.5181579589844,12.4947118759155,0.219496220350266,4.96738719940186,0.814275979995728,92.1635055541992,2.0,24.8899307250977,136.961730957031,0.360716819763184,105.769760131836,309.175048828125,-0.360654324293137,0.639172434806824,242.731491088867,-25.7690887451172
+InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,-0.0166709385812283,0.0247909836471081,21.7931079864502,36.4480972290039,87.3472442626953,69.9395599365234,0.132349222898483,49.8337173461914,0.719908714294434,0.212210521101952,0.561135411262512,0.943311095237732,685.423767089844,4.0,83.0844421386719,99.36279296875,0.113031208515167,680.348388671875,829.240234375,-0.241769790649414,1.8971951007843,779.711181640625,-14.6549873352051
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,-0.0459427200257778,0.0313056372106075,12.6512336730957,31.2176036834717,43.655345916748,18.178897857666,0.343967795372009,53.6195411682129,3.75179624557495,0.289350479841232,1.02826404571533,0.867317736148834,119.657600402832,2.0,25.0191020965576,108.02571105957,0.267310976982117,188.068542480469,350.500427246094,-0.242044553160667,0.663434684276581,296.094268798828,-18.566370010376
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,-0.0999319851398468,0.0104197226464748,4.64049386978149,49.1458778381348,141.012664794922,12.778862953186,0.130952432751656,0.0,6.11284399032593,0.19543331861496,0.0,1.0,57.3299713134766,0.0,38.8611373901367,316.628570556641,0.710954904556274,-187.900360107422,445.356750488281,-0.89153116941452,0.362460047006607,128.72819519043,-44.5053863525391
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-0.113492585718632,0.0149213541299105,8.67315673828125,74.6416320800781,261.519561767578,9.9192419052124,0.13970097899437,1.32084333896637,8.45933437347412,0.191200703382492,0.252546161413193,0.997727632522583,76.3413314819336,0.0,39.0407562255859,449.919921875,0.77404510974884,-318.581817626953,579.937194824219,-0.928875923156738,0.271152257919312,131.338104248047,-65.9684753417969
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,-0.0242188256233931,0.0424988716840744,15.7576704025269,24.737491607666,45.8228187561035,10.4988632202148,0.372646331787109,11.250828742981,4.19257974624634,0.193317487835884,4.14400482177734,0.969656229019165,91.6539154052734,1.0,28.2211360931396,123.585411071777,0.333313256502151,123.607727050781,359.527709960938,-0.230373606085777,0.460788816213608,247.193145751953,-8.97982120513916
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,-0.0549599714577198,0.0449541173875332,21.4146633148193,47.5957870483398,97.205078125,12.4452772140503,0.381714940071106,66.4057006835938,12.8166828155518,0.230868622660637,7.57921409606934,0.860599756240845,129.720550537109,0.0,33.1967239379883,204.054977416992,0.428356558084488,68.2571640014648,409.96142578125,-0.404106706380844,0.539281904697418,272.312133789062,-26.1811237335205
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.0351956710219383,0.0458852164447308,16.337438583374,28.8688640594482,28.0468502044678,13.2812767028809,0.402958989143372,33.3917846679688,4.94607639312744,0.144185394048691,2.85794997215271,0.906216084957123,98.7248764038086,1.0,23.316722869873,78.7721862792969,0.221239015460014,198.505798339844,322.658386230469,-0.190544858574867,0.670717597007751,277.277984619141,-12.5314245223999
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,-0.0499625168740749,0.0574260540306568,19.080810546875,35.6817321777344,24.3687896728516,11.6836557388306,0.428994536399841,102.183181762695,19.1566905975342,0.316717892885208,13.7054424285889,0.692467153072357,86.0329055786133,3.0,15.3763437271118,73.3408737182617,0.220728397369385,185.585754394531,230.084320068359,-0.145476654171944,0.513598740100861,258.926635742188,-16.6009197235107
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-0.0354896299540997,0.0361311547458172,10.8523740768433,21.5120601654053,15.2932271957397,10.6616563796997,0.874144494533539,26.2290344238281,22.9279670715332,0.129341155290604,3.45930123329163,0.912674844264984,74.9232482910156,1.0,13.1763439178467,50.9162254333496,0.169517010450363,198.528121948242,274.131561279297,-0.0738108232617378,0.361607581377029,249.444351196289,-10.6596851348877
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,-0.0393230766057968,0.0421840623021126,36.171802520752,69.890380859375,318.086669921875,26.4201393127441,0.177294686436653,120.365211486816,5.07439708709717,0.149024114012718,0.309316098690033,0.859628438949585,417.177764892578,4.0,50.5798606872559,370.957092285156,0.432615339756012,115.561424255371,737.110412597656,-0.677669584751129,0.888778805732727,486.518524169922,-33.7185821533203
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,-0.0747969001531601,0.0340761728584766,32.935131072998,105.227462768555,547.128295898438,32.0613136291504,0.11506275087595,145.099945068359,3.0769681930542,0.120577126741409,0.0727304071187973,0.849873065948486,387.022979736328,9.0,55.9626884460449,566.083618164062,0.585695624351501,-165.652160644531,821.415100097656,-1.45091223716736,1.0263340473175,400.431427001953,-72.2923278808594
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,-0.0415887460112572,0.0431739129126072,22.6862411499023,44.5395393371582,46.4038619995117,18.9028987884521,0.186314940452576,72.0034027099609,2.92479920387268,0.139759227633476,0.474685847759247,0.862971186637878,229.706253051758,7.0,27.2971019744873,88.3106307983398,0.168062880635262,348.840545654297,453.458404541016,-0.26216259598732,1.29774510860443,437.151184082031,-21.8532981872559
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,-0.0533492863178253,0.0482072606682777,19.5068893432617,41.0944786071777,49.8866996765137,15.0344839096069,0.356545984745026,66.894889831543,9.91032886505127,0.196094557642937,4.19919681549072,0.834683060646057,113.851905822754,1.0,27.2055168151855,123.284713745117,0.304672807455063,158.076858520508,337.751373291016,-0.327901899814606,0.748340904712677,281.361572265625,-21.587589263916
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,-0.0389076061546803,0.0408419221639633,21.0004634857178,41.0063209533691,65.9635391235352,22.3889331817627,0.198432177305222,66.1754989624023,8.95703029632568,0.16689071059227,0.251927405595779,0.871301174163818,198.426681518555,4.0,37.8910675048828,128.286590576172,0.249493107199669,257.61572265625,448.013397216797,-0.345612525939941,1.03964626789093,385.902313232422,-20.005859375
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,-0.0447318255901337,0.0378257185220718,25.1130104064941,54.8110771179199,79.8423538208008,42.3762092590332,0.175373822450638,81.4210739135742,1.94283998012543,0.07382932305336,0.359884053468704,0.877361953258514,360.938934326172,3.0,57.4537887573242,120.260162353516,0.181138262152672,423.393310546875,582.492553710938,-0.390728920698166,1.76634657382965,543.653442382812,-29.6980686187744
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,-0.0330385193228722,0.0283766184002161,18.8753852844238,40.8517456054688,76.3037567138672,51.6626930236816,0.160772353410721,81.7543106079102,0.599798440933228,0.13330814242363,0.700124323368073,0.877093315124512,366.152557373047,4.0,69.9333038330078,114.712501525879,0.172454908490181,435.748901367188,583.419555664062,-0.338237792253494,1.62307369709015,550.461364746094,-21.9763584136963
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,-0.0351231284439564,0.0294421166181564,23.3190212249756,51.1375694274902,327.440612792969,16.1713123321533,0.281612873077393,47.3889617919922,8.18635940551758,0.115643985569477,1.89824509620667,0.940167665481567,299.869873046875,2.0,37.5086898803711,413.419830322266,0.52197539806366,-34.8102874755859,744.640380859375,-0.560180604457855,0.513012945652008,378.609527587891,-27.8185482025146
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.0492675602436066,0.0355875007808208,12.9804983139038,30.9507808685303,36.345329284668,11.6196556091309,0.441959112882614,59.5478019714355,4.36751317977905,0.403482526540756,3.40064716339111,0.836742997169495,96.6963424682617,2.0,15.7383441925049,99.6448287963867,0.273187577724457,165.459121704102,305.200988769531,-0.193190559744835,0.513981342315674,265.103942871094,-17.9702816009521
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0587061084806919,0.028698293492198,9.99117755889893,30.4294376373291,68.9722671508789,5.21282815933228,0.324440598487854,0.0,23.0271263122559,0.180951297283173,0.887745141983032,1.0,52.2329330444336,0.0,17.5871715545654,198.113418579102,0.569053709506989,-48.0814552307129,348.145385742188,-0.228723496198654,0.173213079571724,150.031967163086,-20.4382591247559
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,-0.0270339194685221,0.0501980297267437,15.0011291503906,23.0799179077148,10.8259954452515,11.7984838485718,0.392471015453339,28.3332386016846,8.21860980987549,0.203650787472725,3.53205537796021,0.905188977718353,78.4787521362305,2.0,17.2415161132812,36.2268486022949,0.12122531235218,226.385299682617,270.505767822266,-0.0836981311440468,0.606736302375793,262.612152099609,-8.07878971099854
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,8.47524166107178,,,,,,,,1.0,14.4047584533691,,,,,,,,
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,-0.0770387575030327,0.0614969953894615,21.2008094787598,47.7595710754395,23.5938110351562,18.3781051635742,0.266599297523499,112.217887878418,5.132493019104,0.141803056001663,1.42732322216034,0.674490571022034,95.255615234375,4.0,24.0678958892822,68.4383544921875,0.198518514633179,207.868743896484,232.527572631836,-0.293689966201782,1.18571853637695,276.307098388672,-26.5587596893311
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,-0.0757815465331078,0.0348935648798943,13.5099067687988,42.8506088256836,60.8787498474121,11.5016555786133,0.524487435817719,11.9041652679443,6.24358510971069,0.100713536143303,0.13302680850029,0.969253778457642,89.0255279541016,1.0,17.5363445281982,157.238433837891,0.406117469072342,72.6978759765625,375.270568847656,-0.292069554328918,0.427105456590652,229.936309814453,-29.3407001495361
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,-0.0703242421150208,0.0514924451708794,29.2526836395264,69.2036437988281,104.474418640137,21.7404842376709,0.170732736587524,143.647201538086,4.59484910964966,0.103427432477474,2.17591333389282,0.747142970561981,218.259323120117,2.0,44.4935150146484,183.902557373047,0.323717057704926,200.291473388672,424.449401855469,-0.681745290756226,1.42424595355988,384.194030761719,-39.9509620666504
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-0.0598026961088181,0.028794439509511,10.9854068756104,33.8008193969727,82.9013061523438,6.048828125,0.254386872053146,0.0,18.003927230835,0.246834740042686,1.44384729862213,1.0,62.6496505737305,0.0,18.1111717224121,217.297058105469,0.569568932056427,-53.082706451416,381.511413574219,-0.291973561048508,0.220648407936096,164.21435546875,-22.8154106140137
+InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,-0.11096452921629,0.0226532462984324,14.247579574585,84.037841796875,251.96533203125,33.1041069030762,0.133162572979927,20.5303974151611,0.0682617425918579,0.21916376054287,0.386347621679306,0.967357277870178,143.602828979492,4.0,45.759895324707,400.61767578125,0.636970698833466,-172.293273925781,608.411682128906,-1.32245934009552,0.753710508346558,228.324401855469,-69.7902603149414
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,-0.0460745841264725,0.0535787306725979,19.2727336883545,35.8461608886719,42.2734489440918,9.61207008361816,0.329637408256531,41.7929992675781,6.80574464797974,0.135505944490433,4.05284881591797,0.883814334869385,87.1168746948242,2.0,26.4679298400879,117.521354675293,0.326712608337402,124.665954589844,317.915649414062,-0.299256801605225,0.616706669330597,242.187301635742,-16.5734272003174
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,-0.0501460917294025,0.0443251505494118,20.2236442565918,43.1031303405762,74.5911865234375,12.1168632507324,0.31835675239563,63.1010627746582,11.1154546737671,0.213520795106888,4.37814140319824,0.8616983294487,133.578918457031,2.0,29.023136138916,163.485153198242,0.358318448066711,129.28630065918,393.155548095703,-0.323759078979492,0.579792201519012,292.771453857422,-22.879487991333
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,-0.120283626019955,0.0482643395662308,23.6478824615479,82.582763671875,104.696548461914,26.0073127746582,0.156540989875793,228.26432800293,3.49070000648499,0.118181943893433,0.732182562351227,0.534122049808502,135.370071411133,8.0,37.6366882324219,213.681289672852,0.436114579439163,62.6033668518066,261.701599121094,-0.96654987335205,1.24972522258759,276.284637451172,-58.9348793029785
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,-0.0486094057559967,0.0474544912576675,21.4321517944336,43.3859062194824,46.9816780090332,17.8808975219727,0.259790599346161,88.4177017211914,6.59210014343262,0.163485750555992,3.47920727729797,0.804227888584137,156.993316650391,3.0,30.7391014099121,104.02555847168,0.230330571532249,243.58479309082,363.218200683594,-0.308703482151031,1.03155922889709,347.6103515625,-21.9537525177002
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-0.0722132548689842,0.0717761367559433,23.9942665100098,48.1346588134766,36.2919540405273,7.42565584182739,0.339764535427094,91.2339935302734,10.4308443069458,0.206305131316185,4.34026145935059,0.727083802223206,75.4599151611328,2.0,18.8963432312012,108.563278198242,0.324754774570465,117.166534423828,243.059097290039,-0.342942595481873,0.713062167167664,225.72981262207,-24.1403923034668
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,-0.0826235190033913,0.0701298788189888,24.8332290649414,54.0904998779297,39.755615234375,10.3912420272827,0.344112575054169,123.976257324219,12.1323194503784,0.207999840378761,8.03401374816895,0.649886846542358,85.6336135864258,0.0,18.7267570495605,112.271202087402,0.31705766916275,129.561004638672,230.127166748047,-0.331977516412735,0.715079665184021,241.832214355469,-29.2572708129883
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,-0.0544320791959763,0.0304328482598066,17.9079284667969,49.9379844665527,183.472579956055,14.7640695571899,0.321401596069336,51.1480407714844,8.38428783416748,0.162219822406769,0.64280092716217,0.913078725337982,162.789978027344,0.0,25.8719291687012,311.794464111328,0.529865503311157,-35.1481399536133,537.292724609375,-0.520182073116302,0.461542725563049,276.646331787109,-32.0300559997559
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,-0.0578569173812866,0.0423648618161678,16.5337829589844,39.1136665344238,62.3364677429199,11.2576560974121,0.358369529247284,31.3593196868896,4.09258890151978,0.132277294993401,0.8985475897789,0.919647336006165,89.97509765625,1.0,22.2603435516357,159.726043701172,0.409269422292709,70.8190383911133,358.911804199219,-0.396343916654587,0.572074174880981,230.54508972168,-22.5798835754395
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,-0.0342837981879711,0.0465419292449951,17.5837860107422,30.5363864898682,55.6404876708984,9.17886257171631,0.431352555751801,21.8242511749268,9.4139461517334,0.177004963159561,5.29404306411743,0.942234098911285,87.0963439941406,1.0,24.7011375427246,147.272918701172,0.38981169462204,83.2594375610352,355.981018066406,-0.2733014523983,0.42781001329422,230.532363891602,-12.952600479126
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,-0.0496485605835915,0.0428543090820312,13.6520900726318,29.4686241149902,32.8399047851562,10.6616563796997,0.538754999637604,31.6969757080078,17.076904296875,0.156108051538467,0.324019610881805,0.900502264499664,68.6468353271484,1.0,20.216344833374,103.085418701172,0.323588132858276,112.39900970459,286.872863769531,-0.220687374472618,0.461313456296921,215.484420776367,-15.8165340423584
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,-0.0552340820431709,0.0413756333291531,12.9007005691528,30.1223907470703,39.6291999816895,4.48262119293213,0.752966582775116,56.9698371887207,42.8963813781738,0.329684108495712,9.8094720840454,0.817284107208252,57.5866889953613,0.0,6.07737922668457,127.100326538086,0.407641172409058,57.5939674377441,254.824783325195,-0.116575188934803,0.169399827718735,184.694290161133,-17.2216892242432
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,-0.0213397964835167,0.0171201378107071,12.1791343688965,27.3600997924805,209.692031860352,26.236967086792,0.3845494389534,9.7631778717041,2.22316074371338,0.232796147465706,0.926986992359161,0.986275970935822,296.386932373047,0.0,43.2050323486328,294.762878417969,0.41434645652771,121.866546630859,701.629089355469,-0.387676686048508,0.547957479953766,416.629425048828,-15.1809663772583
+InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,-0.0479079596698284,0.0428159274160862,28.2334308624268,59.8246231079102,167.930038452148,17.2208976745605,0.212748482823372,72.7350234985352,7.21001386642456,0.126797273755074,2.5759916305542,0.889697551727295,266.897094726562,2.0,53.1791038513184,254.665466308594,0.386199533939362,150.083282470703,586.67919921875,-0.531198680400848,0.844252645969391,404.748748779297,-31.5911903381348
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,-0.0199590604752302,0.0397859290242195,14.8196868896484,22.254150390625,12.0804452896118,19.6777267456055,0.525565028190613,43.0606422424316,8.51650524139404,0.278763711452484,7.48652458190918,0.884396493434906,126.665092468262,1.0,26.8842735290527,32.4319763183594,0.087069071829319,307.621673583984,329.424987792969,-0.0655091553926468,0.68687230348587,340.053649902344,-7.43446350097656
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,-0.0576277747750282,0.0383001603186131,18.3830242156982,46.0427703857422,89.9134140014648,13.2812767028809,0.236165687441826,75.3102493286133,3.74909734725952,0.153319329023361,1.06559264659882,0.843094646930695,140.460174560547,3.0,36.4387245178223,187.330352783203,0.390293926000595,105.311790466309,404.662231445312,-0.498445242643356,0.778656959533691,292.642150878906,-27.6597461700439
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,-0.130648508667946,0.0833115428686142,23.621524810791,60.6646156311035,40.4720916748047,4.14603519439697,0.316656291484833,140.455535888672,7.76450824737549,0.208636328577995,1.65345537662506,0.5046226978302,39.9185562133789,4.0,9.19596481323242,142.74235534668,0.503442764282227,-1.95227897167206,143.076904296875,-0.532935559749603,0.52564662694931,140.790084838867,-37.0430908203125
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,-0.0710867270827293,0.0463386289775372,24.0554141998291,60.9581184387207,78.6785202026367,22.9688987731934,0.239195823669434,96.714225769043,9.08043003082275,0.0680282711982727,0.128363832831383,0.81369662284851,190.80940246582,2.0,33.6631011962891,151.560668945312,0.291955649852753,216.000915527344,422.408050537109,-0.451603591442108,1.09521901607513,367.561584472656,-36.9027061462402
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,-0.102692969143391,0.0483357645571232,17.7708950042725,55.526496887207,77.0728378295898,13.262035369873,0.3162781894207,71.5217437744141,11.7994890213013,0.262807488441467,0.369884043931961,0.805465161800385,58.0975074768066,4.0,22.059965133667,209.633483886719,0.5701904296875,-51.6117630004883,296.133453369141,-0.619597315788269,0.467052459716797,158.021713256836,-37.7556037902832
+InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,-0.06784488260746,0.0354883447289467,20.9045543670654,60.8688621520996,152.360626220703,26.5036907196045,0.155511260032654,164.280227661133,2.41375732421875,0.165305271744728,0.265892773866653,0.721111834049225,194.624130249023,5.0,39.8963088989258,258.653015136719,0.4390988945961,71.7480926513672,424.773895263672,-0.634616315364838,0.810653328895569,330.401092529297,-39.9643058776855
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,-0.0606106445193291,0.02630346827209,18.0872001647949,59.7652359008789,285.257720947266,11.9388628005981,0.124397866427898,0.0,8.90415668487549,0.265073329210281,0.0,1.0,187.5849609375,0.0,41.5411376953125,414.838500976562,0.603282511234283,-142.041442871094,687.635559082031,-0.632420659065247,0.415878683328629,272.797058105469,-41.678035736084
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,-0.0628566592931747,0.0363927260041237,10.4713592529297,28.557243347168,50.8782730102539,3.0264139175415,0.398324877023697,0.0,28.8183193206787,0.589040040969849,23.1741695404053,1.0,31.9115390777588,0.0,9.21358585357666,176.825103759766,0.614547491073608,-65.9180068969727,287.732177734375,-0.169885560870171,0.10655452311039,110.907089233398,-18.0858840942383
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,-0.0635998770594597,0.0332404375076294,11.2536144256592,32.7854766845703,51.9137954711914,8.50565624237061,0.490968286991119,34.8716773986816,17.1208877563477,0.201653018593788,3.12268447875977,0.896997570991516,62.7036170959473,1.0,20.9343433380127,153.340713500977,0.452931135892868,31.8705081939697,303.680267333984,-0.278760671615601,0.336698621511459,185.211227416992,-21.5318603515625
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,-0.053428191691637,0.0447722896933556,24.8453140258789,54.4940147399902,94.2313385009766,21.8641395568848,0.266177982091904,115.555931091309,9.74845409393311,0.160849094390869,3.48714518547058,0.791763424873352,213.711700439453,0.0,46.6198616027832,169.808792114258,0.306002497673035,215.30859375,439.370208740234,-0.414320349693298,0.939656734466553,385.117370605469,-29.6487007141113
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,-0.0388476811349392,0.0597340352833271,23.4624423980713,38.7211036682129,42.8194046020508,11.7984838485718,0.303148508071899,42.4704055786133,8.00882911682129,0.15732116997242,4.76796531677246,0.891872763633728,111.458145141602,2.0,24.28151512146,109.015754699707,0.277547866106033,174.750305175781,350.311401367188,-0.248082801699638,0.645755112171173,283.766052246094,-15.2586622238159
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,-0.0858032554388046,0.040127731859684,13.9680395126343,43.8352470397949,46.3989639282227,10.7256555557251,0.361336678266525,124.496337890625,11.7619934082031,0.230767548084259,4.88553380966187,0.642343819141388,74.7672958374023,2.0,22.4163436889648,133.296096801758,0.382936358451843,81.4972381591797,223.593109130859,-0.364234834909439,0.586928069591522,214.793334960938,-29.867208480835
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,,,,,8.66241359710693,,,,,,,,4.0,7.44158601760864,,,,,,,,
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,-0.0413970835506916,0.0333748236298561,15.9221076965332,35.6713905334473,58.1105842590332,18.24289894104,0.346268653869629,73.419303894043,15.3343801498413,0.255643248558044,3.93942141532898,0.846103489398956,169.484649658203,3.0,24.6571025848389,121.807395935059,0.255324244499207,233.454635620117,403.650115966797,-0.208480656147003,0.608052253723145,355.262023925781,-19.7492828369141
+InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,-0.0606550425291061,0.0310216508805752,28.0046424865723,82.7606811523438,336.332824707031,46.4598655700684,0.103633172810078,169.093566894531,3.38815569877625,0.0652237832546234,0.396793037652969,0.812689542770386,478.615814208984,10.0,70.3461303710938,372.566772460938,0.412704318761826,157.611511230469,733.651489257812,-1.38857209682465,1.97599685192108,530.178283691406,-54.7560386657715
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,-0.0703846365213394,0.0236636456102133,13.1680955886841,52.3349952697754,196.406921386719,12.6120700836182,0.145009070634842,0.0,8.28996753692627,0.171152427792549,0.0,1.0,113.251335144043,0.0,40.0279312133789,352.951843261719,0.634269952774048,-149.434234619141,556.469482421875,-0.630704998970032,0.363674461841583,203.517608642578,-39.1669006347656
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,-0.0761397927999496,0.0361912623047829,23.5567646026611,73.1158828735352,282.083374023438,11.9388628005981,0.277961194515228,63.6549835205078,4.49629878997803,0.225426197052002,5.72110557556152,0.902204155921936,141.582809448242,1.0,42.3431358337402,433.376708984375,0.66581517457962,-215.856994628906,587.241455078125,-0.896064519882202,0.449751228094101,217.519714355469,-49.5591201782227
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0693794786930084,0.0370988547801971,13.1398954391479,37.7131385803223,59.4193267822266,7.68003511428833,0.328821033239365,30.9839572906494,10.1881771087646,0.231578692793846,0.218485131859779,0.91252064704895,66.0284042358398,3.0,14.7599649429321,167.763046264648,0.473658055067062,18.6599063873291,323.202056884766,-0.397176384925842,0.441353410482407,186.422958374023,-24.5732421875
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,-0.0669021755456924,0.0370446182787418,17.9341926574707,50.3231468200684,80.5105590820312,30.232105255127,0.222961068153381,52.7256927490234,3.07959389686584,0.242115512490273,2.32965803146362,0.89109057188034,153.865600585938,4.0,34.115894317627,166.301483154297,0.343510001897812,151.52116394043,431.3984375,-0.46659579873085,0.891722083091736,317.822631835938,-32.3889541625977
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,-0.0383803956210613,0.0329219549894333,18.5442581176758,40.163143157959,133.669982910156,16.6248989105225,0.323779463768005,38.5826835632324,12.0345478057861,0.132862970232964,3.15082335472107,0.931503474712372,183.613677978516,2.0,36.1751022338867,237.306716918945,0.421294867992401,88.6659545898438,524.696716308594,-0.393509089946747,0.540537655353546,325.97265625,-21.6188850402832
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,-0.0763627141714096,0.0433205179870129,20.1121196746826,55.564510345459,108.33895111084,26.275276184082,0.162312388420105,137.203063964844,0.688391208648682,0.232512667775154,0.555045068264008,0.704471290111542,107.201286315918,6.0,29.6367225646973,233.356796264648,0.50263911485672,-2.45048308372498,327.06005859375,-0.970266222953796,0.960077464580536,230.906311035156,-35.452392578125
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,-0.0722167938947678,0.0551184229552746,58.8254508972168,135.899230957031,476.352478027344,25.2497253417969,0.135113060474396,309.485534667969,3.86325788497925,0.11162219196558,2.62575483322144,0.710017442703247,662.682312011719,6.0,55.2942733764648,446.333953857422,0.418207138776779,174.587783813477,757.770202636719,-1.11058938503265,1.54500699043274,620.921752929688,-77.0737838745117
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,-0.0453962162137032,0.038248036056757,26.3633899688721,57.6538352966309,148.580902099609,35.6897621154785,0.204955026507378,64.7522659301758,2.27054882049561,0.182491928339005,5.00848245620728,0.906057357788086,326.518218994141,3.0,50.0242385864258,215.561340332031,0.312736630439758,258.151672363281,624.522094726562,-0.523006856441498,1.14934861660004,473.713012695312,-31.2904472351074
+InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,-0.0587508417665958,0.050292681902647,27.8872756958008,60.464599609375,109.80640411377,18.6752414703369,0.14729805290699,70.332405090332,0.906701743602753,0.0990271121263504,0.149484917521477,0.873160600662231,197.663513183594,6.0,32.0447578430176,198.027893066406,0.357128947973251,158.443923950195,484.167297363281,-0.673787176609039,1.21289050579071,356.471801757812,-32.5773239135742
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,-0.0284716002643108,0.0333030298352242,11.8808212280273,22.0380363464355,55.8944244384766,8.74565601348877,0.20497927069664,0.0,4.93143606185913,0.130218967795372,1.80908608436584,1.0,71.3754119873047,0.0,19.4143447875977,156.677185058594,0.439180463552475,43.3946228027344,356.748992919922,-0.210261672735214,0.268497496843338,200.071807861328,-10.1572141647339
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,-0.0587067008018494,0.0262841023504734,6.40444898605347,20.7090682983398,26.2719268798828,4.53562116622925,0.5,0.0,26.3144702911377,0.333176523447037,3.37390065193176,1.0,33.0994720458984,0.0,6.46437883377075,107.820983886719,0.442501395940781,28.0205020904541,243.662460327148,-0.117413401603699,0.147926777601242,135.841491699219,-14.3046188354492
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,,,,,13.5580348968506,,,,,,,,3.0,26.821964263916,,,,,,,,
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,-0.0350066162645817,0.0540177188813686,14.6518859863281,24.147159576416,11.3648300170898,7.42565584182739,0.465259522199631,34.1942710876465,8.76993560791016,0.241393774747849,5.82073593139648,0.87393456697464,62.2075157165527,2.0,11.0543441772461,41.8991928100586,0.15447148680687,187.44384765625,237.047958374023,-0.0899699106812477,0.492467075586319,229.343032836914,-9.49527263641357
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,-0.0642475485801697,0.0548395365476608,18.8290481567383,40.8883171081543,49.1901664733887,6.75244903564453,0.363095372915268,41.4395713806152,7.74248600006104,0.149083182215691,3.33430361747742,0.879307389259338,68.6977310180664,2.0,19.607551574707,143.266174316406,0.417262226343155,56.8157043457031,301.908508300781,-0.347508668899536,0.485321700572968,200.081878662109,-22.0592708587646
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,-0.0772289931774139,0.0451197363436222,23.9015312194824,64.8124771118164,129.682678222656,19.0332775115967,0.238945618271828,28.5643005371094,3.0077657699585,0.0990718379616737,0.149552434682846,0.946078181266785,150.937164306641,3.0,26.8407230377197,244.806411743164,0.462129384279251,40.1228256225586,501.171325683594,-0.689174234867096,0.802127242088318,284.929229736328,-40.9109497070312
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,-0.0720894783735275,0.052952766418457,18.8997039794922,44.6296119689941,47.0799560546875,11.5920696258545,0.300135612487793,107.769264221191,10.6758546829224,0.197282612323761,4.64361047744751,0.698054492473602,80.3092727661133,3.0,23.7499294281006,131.907562255859,0.369575649499893,93.1011581420898,249.147018432617,-0.413577973842621,0.705483794212341,225.008712768555,-25.729907989502
+InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,-0.0737916231155396,0.0394219011068344,24.0408725738525,69.041618347168,171.25910949707,16.787691116333,0.272582799196243,93.2520980834961,11.9314985275269,0.097555711865425,3.16166353225708,0.847086429595947,200.640106201172,3.0,35.6503105163574,280.828430175781,0.460498720407486,48.1785736083984,516.583312988281,-0.586181461811066,0.686746060848236,329.006988525391,-45.0007438659668
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,-0.089259959757328,0.0502697341144085,16.0421562194824,44.5269355773926,53.3348731994629,7.12882804870605,0.542313277721405,24.007682800293,13.0196857452393,0.240013495087624,0.996349334716797,0.924769461154938,48.5037002563477,1.0,11.3491716384888,167.130264282227,0.523719727993011,-15.1389665603638,295.113891601562,-0.325918287038803,0.296396017074585,151.991302490234,-28.4847793579102
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-0.076829619705677,0.0654599741101265,22.8656826019287,49.7028732299805,42.9933967590332,8.61044883728027,0.258414387702942,97.2162017822266,8.54420375823975,0.230724766850471,1.94460344314575,0.72168904542923,79.0225677490234,4.0,19.3295516967773,123.081687927246,0.352358788251877,103.144470214844,252.091644287109,-0.373019069433212,0.685615122318268,226.226150512695,-26.8371887207031
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,-0.0177885107696056,0.0382383055984974,28.33713722229,41.5196113586426,130.307632446289,35.5990028381348,0.212925404310226,17.3995971679688,2.24363327026367,0.0467898212373257,0.273694694042206,0.976520895957947,418.872344970703,1.0,66.9990005493164,175.837905883789,0.2372767329216,389.390960693359,723.667175292969,-0.383481860160828,1.2326979637146,565.228881835938,-13.1824741363525
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,-0.110393412411213,0.0,0.0,33.6416053771973,92.8682174682617,2.51999998092651,0.16666667163372,0.0,8.48928165435791,0.5,0.0,1.0,0.0,0.0,16.6000003814697,304.742858886719,1.0,-304.742858886719,304.742858886719,-0.662360489368439,0.0,0.0,-33.6416053771973
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,-0.0565062910318375,0.0482046045362949,21.7098236083984,47.1584625244141,93.2197875976562,12.2816562652588,0.20823435485363,25.7414245605469,0.441576570272446,0.104883171617985,2.37359595298767,0.942843616008759,109.611755371094,3.0,30.0783443450928,206.985717773438,0.459592163562775,36.3968086242676,424.626800537109,-0.627841949462891,0.738242983818054,243.382522583008,-25.4486389160156
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,-0.0662748888134956,0.0606952048838139,29.8970985412598,62.5426216125488,90.0093688964844,12.6648979187012,0.201304972171783,97.2224731445312,4.4704065322876,0.0829052925109863,1.29299449920654,0.802625060081482,152.623306274414,4.0,34.8551025390625,182.731353759766,0.370969712734222,127.114860534668,395.355102539062,-0.554699778556824,0.940569996833801,309.846221923828,-32.6455268859863
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,-0.0901385545730591,0.0297142062336206,8.63898277282715,34.8454856872559,68.2801284790039,3.22320699691772,0.36738058924675,22.0140552520752,24.3019962310791,0.710292398929596,15.6364164352417,0.924281597137451,16.2471618652344,0.0,9.83679294586182,234.852874755859,0.807787954807281,-178.969955444336,268.721710205078,-0.274219363927841,0.0652501136064529,55.8829116821289,-26.2065029144287
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,-0.052155677229166,0.0332440100610256,11.4185352325439,29.33278465271,53.1971588134766,10.8244485855103,0.445908278226852,10.7365322113037,4.78750848770142,0.201315388083458,0.60778534412384,0.968741595745087,64.778938293457,0.0,20.4935512542725,154.878601074219,0.450914710760117,33.7192878723145,332.739959716797,-0.350176870822906,0.426415383815765,188.597885131836,-17.914249420166
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,-0.0384144969284534,0.0539235919713974,18.439432144165,31.5754528045654,29.64231300354,11.0948629379272,0.413690388202667,33.0334854125977,5.13670444488525,0.148024991154671,3.83784985542297,0.903398096561432,87.290771484375,1.0,20.2231369018555,86.6848831176758,0.253498077392578,168.585021972656,308.921325683594,-0.212664976716042,0.626256465911865,255.269912719727,-13.136022567749
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,-0.0834488645195961,0.0820640549063683,31.5035247802734,63.5386657714844,60.3217163085938,8.3836555480957,0.259614020586014,167.953186035156,7.11995267868042,0.230241656303406,6.97288036346436,0.562495946884155,87.0493850708008,4.0,21.4583435058594,157.133041381836,0.409318506717682,69.6233444213867,215.936264038086,-0.516641855239868,0.745558261871338,226.756393432617,-32.0351409912109
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,-0.0208624582737684,0.0251465402543545,8.74462413787842,15.9994735717773,21.2227096557617,14.7364835739136,0.346630871295929,0.0,2.14391565322876,0.104547642171383,1.50795078277588,1.0,99.7050018310547,1.0,21.5635166168213,61.0292320251465,0.175499141216278,225.68815612793,347.746612548828,-0.0810792669653893,0.380913108587265,286.717376708984,-7.25484943389893
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,-0.0687605962157249,0.0484885014593601,12.1033611297607,29.2668991088867,11.3952379226685,12.5776557922363,0.5,45.6516189575195,11.4912214279175,0.093886747956276,0.283450722694397,0.817110419273376,50.9114151000977,2.0,13.978343963623,45.6516189575195,0.182889580726624,158.309768676758,203.961395263672,-0.13752119243145,0.614414393901825,203.961395263672,-17.163537979126
+InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,-0.0610315762460232,0.0361894033849239,30.579610824585,82.1505661010742,264.55517578125,27.8825531005859,0.186586499214172,192.329788208008,6.48811483383179,0.152121692895889,2.18151426315308,0.772387564182281,449.449615478516,3.0,50.359447479248,313.087463378906,0.370522975921631,218.813095092773,652.658264160156,-0.715998947620392,1.21640205383301,531.900573730469,-51.5709533691406
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,-0.06522186845541,0.0434709340333939,20.5568943023682,51.3995475769043,116.665260314941,10.4520702362061,0.264956295490265,37.6991119384766,4.99430847167969,0.10936301201582,2.45804333686829,0.920279026031494,106.958023071289,2.0,34.3479309082031,246.707901000977,0.521704435348511,-20.5275592803955,435.189117431641,-0.592293262481689,0.543010950088501,226.18034362793,-30.8426532745361
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,-0.0433923080563545,0.0330761969089508,20.6388454437256,47.7147254943848,87.6981887817383,34.4417953491211,0.189779549837112,79.2533340454102,0.643160045146942,0.166522175073624,0.345635235309601,0.872987151145935,301.651306152344,3.0,59.7962036132812,140.546752929688,0.225242853164673,342.88525390625,544.725402832031,-0.350937694311142,1.20710372924805,483.432006835938,-27.0758800506592
+InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,-0.0210427045822144,0.0335715487599373,18.0677700042725,29.3926792144775,133.286376953125,15.3048982620239,0.0701382607221603,0.0,0.974943101406097,0.0722237750887871,0.934676587581635,1.0,156.358856201172,0.0,48.055103302002,247.658126831055,0.460171163082123,42.8707313537598,538.18701171875,-0.401305615901947,0.47077339887619,290.528869628906,-11.3249101638794
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,-0.093928575515747,0.010512113571167,2.49348020553589,24.7733993530273,50.132137298584,4.09320688247681,0.406662255525589,0.56607574224472,26.8186893463135,0.706184029579163,0.399753630161285,0.997613489627838,6.13201093673706,0.0,10.7067928314209,211.349075317383,0.891013860702515,-185.497497558594,236.634582519531,-0.283780157566071,0.0347111262381077,25.8515777587891,-22.2799205780029
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,-0.0922693833708763,0.0513700172305107,25.1961898803711,70.452880859375,109.785034179688,10.6616563796997,0.22842188179493,159.161376953125,8.20955753326416,0.138346612453461,3.87766671180725,0.675501644611359,130.789855957031,2.0,33.1823425292969,223.829849243164,0.456344544887543,42.8246459960938,331.322967529297,-0.718478739261627,0.855942964553833,266.654479980469,-45.2566871643066
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,-0.0507456436753273,0.0545838922262192,26.7453556060791,51.6100234985352,73.8811950683594,17.7181053161621,0.212946712970734,63.4405364990234,4.50315141677856,0.127654105424881,4.84875679016113,0.870525896549225,166.205337524414,5.0,34.8618965148926,150.782180786133,0.307727366685867,188.421890258789,426.545715332031,-0.453225612640381,1.01958978176117,339.204071044922,-24.8646678924561
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,-0.0253344550728798,0.0355709753930569,23.6953372955322,40.5716934204102,143.78271484375,26.9173469543457,0.235096111893654,41.5868339538574,7.04186248779297,0.147186368703842,3.01837110519409,0.93757063150406,299.963012695312,3.0,47.2226524353027,215.843811035156,0.324020504951477,234.454803466797,624.555603027344,-0.412223011255264,0.859989702701569,450.298614501953,-16.8763561248779
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,-0.0453842133283615,0.0378677658736706,15.9656391143799,35.1003303527832,44.3457183837891,17.4476909637451,0.319197446107864,67.5305404663086,9.68125534057617,0.200870364904404,2.47512078285217,0.839829087257385,133.413955688477,2.0,28.9723091125488,105.180465698242,0.249470084905624,211.254623413086,354.085021972656,-0.272127479314804,0.818694651126862,316.435089111328,-19.1346893310547
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,-0.0376682542264462,0.0572266466915607,35.1956367492676,58.3624382019043,157.003524780273,10.9320697784424,0.425906836986542,59.0218048095703,9.58218097686768,0.242122560739517,8.84316349029541,0.90403300523758,221.248352050781,1.0,25.0699291229248,255.281219482422,0.415076673030853,104.459411621094,556.000061035156,-0.363701313734055,0.51252555847168,359.740631103516,-23.1668014526367
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,-0.0577646195888519,0.0572035275399685,18.1089553833008,36.3955345153809,23.2033061981201,11.8900699615479,0.338021546602249,85.809326171875,15.4312305450439,0.241918325424194,6.00271606445312,0.728940963745117,77.0136337280273,3.0,16.7099304199219,73.2958374023438,0.231530770659447,169.978927612305,230.761276245117,-0.19399718940258,0.643892228603363,243.274765014648,-18.2865791320801
+InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,-0.0771725550293922,0.0575936324894428,27.5738887786865,64.5215072631836,123.825912475586,13.8336563110352,0.185972943902016,109.601119995117,1.58359313011169,0.152077406644821,1.28652727603912,0.771075963973999,105.391235351562,2.0,27.0223445892334,258.635406494141,0.540212213993073,-38.5045280456543,369.165161132812,-0.835218966007233,0.710875153541565,220.130874633789,-36.9476165771484
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.050767607986927,0.0468066595494747,16.3922786712646,34.1717338562012,51.0590896606445,6.31924200057983,0.51353257894516,21.2941074371338,10.9352178573608,0.210716232657433,6.30231332778931,0.939196586608887,71.5897369384766,1.0,17.8407573699951,145.794570922852,0.416303128004074,58.6233940124512,328.918426513672,-0.245179027318954,0.34376448392868,204.41796875,-17.7794532775879
+InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,-0.0631229281425476,0.0389411970973015,17.8626956939697,46.8177795410156,100.13077545166,21.7952766418457,0.311814188957214,63.0716133117676,10.887020111084,0.210690677165985,4.43275213241577,0.862502038478851,110.283584594727,6.0,39.7447242736816,218.288024902344,0.475874245166779,22.1334209442139,395.637847900391,-0.438914716243744,0.483418703079224,240.421432495117,-28.9550838470459
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,-0.0516869463026524,0.041735615581274,26.5599498748779,59.4527854919434,152.768737792969,19.3361053466797,0.221474170684814,110.687683105469,5.35492563247681,0.139373287558556,2.93214464187622,0.826068222522736,252.218048095703,5.0,41.3058967590332,240.056838989258,0.377219080924988,156.272064208984,525.698059082031,-0.593039870262146,0.97909665107727,396.328887939453,-32.8928375244141
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,-0.0525840260088444,0.047523844987154,18.3077163696289,38.5647773742676,53.8880805969238,11.5920696258545,0.357497870922089,57.2563285827637,11.9119262695312,0.225571036338806,5.39928102493286,0.851371884346008,94.5157852172852,3.0,23.7499294281006,139.884658813477,0.363117784261703,105.462890625,327.975891113281,-0.352785050868988,0.618759393692017,245.347549438477,-20.2570610046387
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,-0.0874143466353416,0.0252279248088598,7.55137157440186,33.7167510986328,49.3665351867676,7.39924192428589,0.359306991100311,0.0,26.5131645202637,0.142974570393562,0.346219509840012,1.0,40.2294654846191,0.0,15.4007577896118,164.925689697266,0.550990402698517,-30.5254821777344,299.325897216797,-0.259097546339035,0.211142137646675,134.400207519531,-26.1653804779053
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,-0.0472781807184219,0.0316893942654133,10.4788808822632,26.1125793457031,55.4785003662109,6.72203493118286,0.254671931266785,0.0,11.4956359863281,0.254047274589539,1.67778337001801,1.0,53.8672637939453,0.0,16.5979652404785,167.773635864258,0.507367610931396,-4.87256908416748,330.674713134766,-0.25244665145874,0.245114952325821,162.901062011719,-15.6336994171143
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.0950843840837479,0.0427938438951969,16.6480255126953,53.6385612487793,100.81364440918,4.53962087631226,0.46854367852211,68.1937942504883,13.1701259613037,0.286295801401138,11.4762105941772,0.824707448482513,50.5295372009277,0.0,19.9023780822754,259.142059326172,0.666126132011414,-129.255584716797,320.834716796875,-0.507108092308044,0.254171311855316,129.886459350586,-36.990535736084
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,-0.101506911218166,0.00874211173504591,2.35744118690491,29.730297088623,69.7170562744141,1.67999994754791,0.25,11.1328229904175,16.0765762329102,0.5,2.35864877700806,0.958716094493866,3.00213217735291,0.0,12.2399997711182,258.532135009766,0.958716094493866,-247.399307250977,258.532135009766,-0.406027644872665,0.0174842234700918,11.1328229904175,-27.3728561401367
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,-0.0390196107327938,0.0376673489809036,13.3298473358154,27.1382369995117,31.2033748626709,10.9320697784424,0.780284762382507,63.9107513427734,23.3549251556396,0.421008199453354,14.3056344985962,0.819401621818542,94.030029296875,1.0,14.5099296569824,88.174186706543,0.249161750078201,177.534942626953,289.972564697266,-0.12456389516592,0.375367969274521,265.709136962891,-13.8083896636963
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,-0.0312582552433014,0.0196145195513964,14.543966293335,37.7216415405273,200.866058349609,33.7542114257812,0.237873703241348,51.1987571716309,5.79886341094971,0.190481677651405,0.179711759090424,0.930951476097107,348.941040039062,2.0,56.807788848877,270.895233154297,0.365339130163193,199.699310302734,690.291015625,-0.508505642414093,0.883367240428925,470.594543457031,-23.177677154541
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,-0.0793200433254242,0.0698486790060997,22.6898136138916,48.4563255310059,29.4278869628906,7.24682807922363,0.542436063289642,138.173080444336,18.6456928253174,0.454169511795044,21.6102066040039,0.574645817279816,76.0947113037109,2.0,9.55117225646973,90.5912704467773,0.278877586126328,143.659881591797,186.669342041016,-0.1619543582201,0.41878205537796,234.251159667969,-25.7665138244629
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,-0.0732632279396057,0.0925912335515022,25.0929927825928,44.9479331970215,21.2077827453613,7.21924209594727,0.288775503635406,67.6816864013672,11.3033313751221,0.196890890598297,7.81399965286255,0.750259697437286,52.2377052307129,4.0,11.9207582473755,78.2551116943359,0.288755416870117,114.498062133789,203.326599121094,-0.277807921171188,0.684279382228851,192.753173828125,-19.8549423217773
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,-0.0495767593383789,0.0215413477271795,12.9732103347778,42.8306617736816,156.961608886719,24.6425189971924,0.259790331125259,27.6924266815186,6.45892000198364,0.25451523065567,0.720374405384064,0.95401817560196,205.739776611328,2.0,38.0974807739258,260.626678466797,0.432757139205933,80.9936218261719,574.554504394531,-0.445430785417557,0.583855032920837,341.620300292969,-29.8574523925781
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,-0.0629709586501122,0.0429532080888748,26.6947174072266,65.8301391601562,155.160537719727,25.9757251739502,0.171673163771629,130.064315795898,2.81120753288269,0.139542371034622,1.18048477172852,0.79071968793869,231.081390380859,5.0,46.6262741088867,249.661499023438,0.401718527078629,122.160652160645,491.419342041016,-0.774269700050354,1.15312385559082,371.822143554688,-39.1354217529297
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,-0.017588896676898,0.0391115844249725,22.0139503479004,31.9138603210449,71.8086547851562,29.2665538787842,0.254213362932205,15.8748607635498,0.0,0.0930694490671158,0.0,0.971795558929443,244.991348266602,3.0,47.5914459228516,127.580467224121,0.226668730378151,307.68896484375,546.975036621094,-0.323005825281143,1.10200691223145,435.269439697266,-9.8999090194702
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,-0.0563254877924919,0.0402441471815109,14.8026857376099,35.5204429626465,49.7362442016602,8.29924201965332,0.489779651165009,27.1256885528564,13.2856111526489,0.155686259269714,3.58530688285828,0.926253259181976,85.5568466186523,1.0,17.8407573699951,135.218200683594,0.367618501186371,97.3856735229492,340.696411132812,-0.197908014059067,0.340443581342697,232.603881835938,-20.7177581787109
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,-0.0532011650502682,0.0399314127862453,24.7536773681641,57.7333374023438,160.835327148438,16.0148620605469,0.243494555354118,89.5288238525391,8.32827281951904,0.160020217299461,4.57010793685913,0.855576515197754,223.446701049805,4.0,26.2671375274658,259.451629638672,0.418534606695175,101.001586914062,530.376037597656,-0.576692938804626,0.801192998886108,360.453216552734,-32.9796600341797
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,-0.0888636112213135,0.0445000343024731,17.0177745819092,51.0011367797852,79.409538269043,6.07924222946167,0.33808359503746,57.2555274963379,12.9246845245361,0.138910114765167,2.27707529067993,0.850281655788422,66.8367385864258,2.0,21.1207580566406,207.649200439453,0.542985022068024,-32.8768005371094,325.166076660156,-0.485566765069962,0.408687651157379,174.772399902344,-33.9833641052246
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,-0.0702411830425262,0.030896233394742,17.8664932250977,58.4851531982422,178.687072753906,23.4058971405029,0.170457869768143,16.9508228302002,0.0,0.266108602285385,4.51075983047485,0.970687210559845,155.713897705078,1.0,40.394100189209,309.000640869141,0.534349739551544,-39.7271308898926,561.323303222656,-0.836926698684692,0.729325950145721,269.273498535156,-40.6186599731445
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,-0.0432404242455959,0.0273353047668934,13.3005447387695,34.3400459289551,98.745216369629,13.2812767028809,0.1916214376688,0.0,15.700252532959,0.196880087256432,1.92559170722961,1.0,138.005340576172,0.0,31.1587238311768,202.941360473633,0.417085468769073,80.687484741211,486.570190429688,-0.275787949562073,0.385438501834869,283.628845214844,-21.0395011901855
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,-0.0438095554709435,0.0376464314758778,20.5620002746582,44.4902191162109,83.4405517578125,30.8576908111572,0.206955119967461,79.2063751220703,3.34770512580872,0.162674844264984,1.04364454746246,0.85498309135437,214.879943847656,6.0,36.96630859375,152.769134521484,0.279701054096222,240.648956298828,466.980865478516,-0.479760974645615,1.23550248146057,393.418090820312,-23.9282188415527
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.0509578734636307,0.0494238883256912,24.166576385498,49.0832176208496,95.4702835083008,14.078483581543,0.286995559930801,56.5486679077148,5.61260414123535,0.117761731147766,3.5690290927887,0.884350419044495,143.616973876953,2.0,34.2215156555176,195.249526977539,0.399311453104019,98.4664459228516,432.416839599609,-0.420803368091583,0.633019030094147,293.715972900391,-24.9166412353516
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.0763982459902763,0.0642304793000221,22.9378852844238,50.2211074829102,44.3050193786621,8.61044883728027,0.258414387702942,96.2562713623047,10.1559009552002,0.230724766850471,0.943277776241302,0.730463981628418,83.2285461425781,4.0,19.3295516967773,124.062538146973,0.34739887714386,108.99333190918,260.862152099609,-0.367768347263336,0.690865874290466,233.055877685547,-27.2832221984863
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,-0.0601150915026665,0.0534730888903141,19.3395214080811,41.081241607666,45.7709922790527,11.6196556091309,0.354353904724121,105.138633728027,7.23567485809326,0.340491086244583,11.7894926071167,0.709295392036438,85.0329666137695,1.0,22.7783432006836,126.555168151855,0.34992054104805,108.557960510254,256.529663085938,-0.27420175075531,0.509409725666046,235.113128662109,-21.7417221069336
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,-0.110013112425804,0.0759759396314621,29.9634819030762,73.3505859375,66.0249328613281,9.70365619659424,0.241906017065048,221.778900146484,6.76520299911499,0.191587507724762,2.98848366737366,0.437653481960297,89.511604309082,2.0,24.3823432922363,167.414001464844,0.424497902393341,59.5532073974609,172.602310180664,-0.627788722515106,0.851108372211456,226.967208862305,-43.3871040344238
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.0563504137098789,0.0448986813426018,12.7240257263184,28.6934070587158,26.7179546356201,10.8192415237427,0.413182497024536,35.166202545166,4.94070672988892,0.206047922372818,1.42558443546295,0.875910639762878,53.5943183898926,2.0,14.3807582855225,94.2784118652344,0.332675844430923,94.837387084961,248.227996826172,-0.214184284210205,0.429638475179672,189.115798950195,-15.9693803787231
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.112292349338531,0.08455840498209,24.7024707794189,57.5069961547852,33.3804931640625,7.01282787322998,0.32166463136673,169.791305541992,11.5607318878174,0.249284565448761,2.28918170928955,0.418791621923447,51.9623718261719,2.0,13.5111722946167,114.26392364502,0.391133964061737,63.6071624755859,122.343696594238,-0.418970137834549,0.6521977186203,177.871078491211,-32.8045272827148
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,-0.022812420502305,0.0308176837861538,11.3656454086304,19.7789287567139,37.7783050537109,13.5516910552979,0.469850182533264,14.2844295501709,6.71154165267944,0.193095520138741,2.88764762878418,0.961268126964569,98.2371368408203,1.0,25.6083087921143,102.434997558594,0.277750104665756,163.932723999023,354.518280029297,-0.178530588746071,0.464243531227112,266.367736816406,-8.4132833480835
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,-0.033240731805563,0.0494805462658405,34.4179229736328,57.5396766662598,99.4820938110352,21.756519317627,0.248343825340271,59.2401275634766,7.05840492248535,0.0884008780121803,2.71438455581665,0.914834082126617,384.356323242188,1.0,42.1994819641113,143.019332885742,0.205610170960426,409.546264648438,636.344787597656,-0.288642048835754,1.11518955230713,552.565612792969,-23.121753692627
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,-0.0684338063001633,0.0367095209658146,17.5677356719971,50.3174667358398,91.8642959594727,13.2812767028809,0.236165687441826,94.4687042236328,6.94869804382324,0.153319329023361,0.829330027103424,0.802598297595978,137.15608215332,3.0,36.4387245178223,191.959518432617,0.40111842751503,94.6416931152344,384.092041015625,-0.512269198894501,0.764833033084869,286.601226806641,-32.7497329711914
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,-0.129425346851349,0.0353192761540413,10.3810749053955,48.4218940734863,73.2150344848633,3.31120705604553,0.361522018909454,110.55248260498,8.30865955352783,0.390266239643097,0.0,0.623870015144348,13.1744966506958,2.0,12.3307933807373,249.097702026367,0.847498953342438,-204.274444580078,183.36848449707,-0.766379654407501,0.137904271483421,44.8232612609863,-38.0408210754395
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,-0.0547003969550133,0.0563293844461441,34.7972068786621,68.5881118774414,138.022079467773,17.264518737793,0.198703557252884,92.539535522461,3.78643989562988,0.122992366552353,4.76691722869873,0.850197911262512,243.587051391602,3.0,48.0754814147949,223.428833007812,0.361684441566467,170.887557983398,525.205688476562,-0.550512731075287,0.971567511558533,394.316375732422,-33.7909088134766
+InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,-0.075014740228653,0.0446872152388096,27.7982959747314,74.4622421264648,150.047149658203,22.795726776123,0.185648679733276,105.510726928711,4.42527198791504,0.155233219265938,0.673698782920837,0.830385982990265,236.916137695312,4.0,43.046272277832,241.208648681641,0.387755513191223,139.646438598633,516.552978515625,-0.689892053604126,1.08930134773254,380.855072021484,-46.663948059082
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,-0.0457137227058411,0.0562754459679127,25.1595115661621,45.597110748291,64.7490539550781,13.7144842147827,0.258128225803375,56.425048828125,3.6020872592926,0.103372484445572,3.1192102432251,0.873791456222534,135.129653930664,2.0,32.1235160827637,144.827209472656,0.323941737413406,157.423553466797,390.652923583984,-0.388896077871323,0.81161642074585,302.250762939453,-20.4375991821289
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,-0.0508259572088718,0.0503006763756275,18.986946105957,38.1721687316895,37.1299362182617,9.61207008361816,0.425365328788757,64.1179428100586,17.614429473877,0.2207190990448,5.05365514755249,0.830137193202972,105.352912902832,2.0,14.1479301452637,98.3655242919922,0.260592311620712,180.737945556641,313.351043701172,-0.166008293628693,0.471033841371536,279.103485107422,-19.1852226257324
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,-0.0836324393749237,0.0533748641610146,35.1485443115234,90.2223739624023,210.092132568359,26.3368988037109,0.135082826018333,228.860733032227,2.35052037239075,0.121322743594646,1.52999007701874,0.652463257312775,223.559600830078,9.0,52.3251037597656,319.035675048828,0.484472006559372,20.4510478973389,429.661651611328,-1.17520177364349,1.25053548812866,339.486724853516,-55.0738334655762
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,-0.0753517895936966,0.0569613389670849,24.1852931976318,56.179012298584,64.0647811889648,14.7640695571899,0.297167658805847,102.317764282227,8.50531196594238,0.163438007235527,3.30825901031494,0.759020626544952,116.213050842285,1.0,26.6739292144775,150.8857421875,0.355366945266724,122.819892883301,322.273620605469,-0.458880662918091,0.832406222820282,273.705627441406,-31.9937191009521
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,-0.0666285157203674,0.0437571406364441,21.8929500579834,55.2290992736816,110.004829406738,17.7904834747314,0.280671060085297,31.1558780670166,4.73197031021118,0.116886273026466,3.51785111427307,0.937729179859161,140.323867797852,2.0,31.5655155181885,219.865158081055,0.439441531896591,60.5982627868652,469.172698974609,-0.554916679859161,0.707860350608826,280.463439941406,-33.3361511230469
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,-0.0677568167448044,0.0360636077821255,11.1956157684326,32.230094909668,29.7098751068115,10.3636560440063,0.564998209476471,47.7626647949219,18.761531829834,0.303674966096878,4.42038631439209,0.846145689487457,66.6636199951172,2.0,16.1783447265625,95.7022247314453,0.308278471231461,119.03636932373,262.678161621094,-0.213368311524391,0.478760153055191,214.738586425781,-21.034481048584
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,-0.0915452018380165,0.0166717935353518,4.19347763061523,27.2199611663818,40.839672088623,6.95282793045044,0.5,0.0,40.5910453796387,0.168603703379631,0.281025022268295,1.0,22.428316116333,0.0,12.2871723175049,162.364181518555,0.645502924919128,-73.1970825195312,251.531295776367,-0.183090403676033,0.100549526512623,89.167106628418,-23.0264835357666
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,-0.0337701849639416,0.0396171696484089,15.4671974182129,28.6516361236572,55.8761444091797,13.9848976135254,0.364396899938583,27.8914527893066,4.63638591766357,0.189083307981491,2.60595297813416,0.92855978012085,96.5489120483398,2.0,20.3351020812988,143.11930847168,0.366581082344055,104.177894592285,362.525054931641,-0.272599726915359,0.47102764248848,247.297210693359,-13.18443775177
+InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,-0.073005810379982,0.0483014658093452,26.1550445556641,65.687385559082,94.7214660644531,28.2301406860352,0.160570204257965,168.16374206543,0.905425667762756,0.0888064578175545,0.622772097587585,0.689445912837982,198.496292114258,7.0,44.731861114502,174.925567626953,0.323041379451752,191.644729614258,373.332122802734,-0.767973065376282,1.60934793949127,366.570281982422,-39.532341003418
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,-0.021772027015686,0.0399861261248589,10.3586559295654,15.9988355636597,23.6588001251221,6.559241771698,0.16666667163372,0.0,2.26430296897888,0.16666667163372,5.40515375137329,1.0,43.451343536377,0.0,14.5607576370239,91.3268814086914,0.352536886930466,76.4024887084961,259.056243896484,-0.130632162094116,0.239916756749153,167.729370117188,-5.64017963409424
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-0.13712041079998,0.00990836229175329,3.80432224273682,56.4517974853516,122.217079162598,9.07924175262451,0.16666667163372,0.0,9.05337142944336,0.108260042965412,0.0,1.0,25.2010307312012,0.0,27.6407585144043,318.314544677734,0.829050660133362,-252.678421020508,383.950653076172,-0.822722494602203,0.169644489884377,65.636116027832,-52.6474761962891
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,-0.0753517895936966,0.0569613389670849,24.1852931976318,56.179012298584,64.0647811889648,14.7640695571899,0.297167658805847,102.317764282227,8.50531196594238,0.163438007235527,3.30825901031494,0.759020626544952,116.213050842285,1.0,26.6739292144775,150.8857421875,0.355366945266724,122.819892883301,322.273620605469,-0.458880662918091,0.832406222820282,273.705627441406,-31.9937191009521
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,-0.0377511046826839,0.0279841255396605,19.2040920257568,45.110767364502,135.918716430664,38.8197975158691,0.212721720337868,61.8560943603516,2.46563577651978,0.107027642428875,0.484686017036438,0.909863531589508,335.019653320312,1.0,55.6562042236328,198.060195922852,0.288612514734268,290.129089355469,624.393432617188,-0.428419023752213,1.05598998069763,488.189300537109,-25.9066772460938
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,-0.0270985681563616,0.0499605797231197,19.671667098999,30.3415603637695,47.8335380554199,11.3652772903442,0.363657981157303,15.3447170257568,5.58022880554199,0.149490654468536,4.45127487182617,0.961028695106506,107.200637817383,1.0,29.554723739624,121.483917236328,0.30853545665741,150.775955200195,378.399078369141,-0.256169557571411,0.574106395244598,272.259887695312,-10.6698932647705
+InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,-0.0781800076365471,0.0439896173775196,45.886604309082,127.438011169434,553.637512207031,42.9474182128906,0.0887326970696449,267.547058105469,2.8883683681488,0.052032433450222,0.00981809943914413,0.743513524532318,534.46923828125,12.0,78.3845825195312,530.749694824219,0.508808076381683,-18.3758220672607,775.576477050781,-2.25384283065796,2.17580938339233,512.373840332031,-81.5514068603516
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,,,,,,13.7644491195679,,,,,,,,2.0,25.5935516357422,,,,,,,,
+InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,-0.0609662607312202,0.0413948260247707,32.2653312683105,79.7856826782227,135.759796142578,49.0591087341309,0.13845020532608,200.326187133789,0.0,0.0744908526539803,1.25074863433838,0.742991387844086,471.787536621094,6.0,81.6708908081055,174.173110961914,0.223455503582954,431.106994628906,579.127075195312,-0.633527874946594,2.20161318778992,605.280090332031,-47.5203475952148
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,-0.0394537188112736,0.0320677421987057,20.232629776001,45.1253242492676,138.962646484375,23.7945194244385,0.223976761102676,40.571720123291,1.25020635128021,0.199655324220657,0.0376733429729939,0.935695767402649,259.115081787109,2.0,45.841480255127,220.249099731445,0.349084198474884,190.435836791992,590.3623046875,-0.513213932514191,0.956958413124084,410.684936523438,-24.892692565918
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,-0.0296481158584356,0.036975834518671,9.49175930023193,17.102481842041,22.458869934082,6.559241771698,0.293559193611145,0.0,6.96095895767212,0.181896656751633,4.86492729187012,1.0,43.4368896484375,0.0,11.0407581329346,87.4901504516602,0.34082418680191,81.7213973999023,256.701690673828,-0.114601768553257,0.221647158265114,169.211547851562,-7.61072158813477
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,-0.0644991025328636,0.0350137427449226,19.0142440795898,54.0405387878418,134.978057861328,13.0108633041382,0.236823976039886,69.2890777587891,9.55692577362061,0.161840945482254,0.427533090114594,0.872407793998718,159.926239013672,2.0,36.7091369628906,248.555068969727,0.457701236009598,45.9407768249512,473.761840820312,-0.555842339992523,0.658579409122467,294.495849609375,-35.026294708252
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,-0.0230410937219858,0.036187756806612,12.527322769165,20.503589630127,49.9266738891602,8.74565601348877,0.123182572424412,0.0,1.64641845226288,0.125589475035667,2.74217867851257,1.0,69.9109344482422,0.0,22.9343433380127,144.223510742188,0.416619420051575,57.7286643981934,346.175689697266,-0.206873208284378,0.289678782224655,201.952178955078,-7.97626686096191
+InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,-0.075397677719593,0.0542746819555759,32.6038017272949,77.8965759277344,96.9085235595703,31.5677967071533,0.148823067545891,217.570709228516,3.82719564437866,0.0803022682666779,1.2310802936554,0.637815773487091,263.954071044922,6.0,58.6822052001953,161.321060180664,0.268546879291534,278.076293945312,383.147705078125,-0.706254422664642,1.92365670204163,439.397338867188,-45.2927703857422
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,-0.0230326615273952,0.0224261954426765,16.7231178283691,33.8984718322754,176.472229003906,21.8641395568848,0.322016716003418,21.2941074371338,5.72844219207764,0.164783552289009,4.03540229797363,0.971443951129913,379.58984375,2.0,29.6158599853516,236.654479980469,0.317360639572144,272.386749267578,724.401611328125,-0.26444485783577,0.568818032741547,509.041229248047,-17.1753559112549
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,-0.0609588585793972,0.0754233077168465,23.4257907867432,42.3590545654297,21.9157752990723,7.51724195480347,0.384911775588989,106.601585388184,17.6485786437988,0.275110989809036,11.956883430481,0.65677809715271,74.5509033203125,3.0,10.5227575302124,70.5615615844727,0.227184921503067,169.467727661133,203.989273071289,-0.167172819375992,0.568671822547913,240.029296875,-18.9332637786865
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,-0.0478627569973469,0.0566670894622803,27.9889888763428,51.6293411254883,73.0170745849609,17.7181053161621,0.212946712970734,60.9665336608887,3.86342787742615,0.127654105424881,5.15374565124512,0.876565873622894,170.939529418945,5.0,34.8618965148926,147.831893920898,0.299303561449051,198.255828857422,432.953094482422,-0.440818876028061,1.03199648857117,346.087738037109,-23.6403541564941
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,-0.0709028989076614,0.025063693523407,15.9352016448975,61.0144348144531,253.514999389648,14.1852769851685,0.296468198299408,64.2233810424805,10.1992378234863,0.188881888985634,3.80239319801331,0.898986220359802,150.711700439453,2.0,34.716724395752,398.741241455078,0.627160429954529,-161.694244384766,571.564880371094,-0.72870934009552,0.433209180831909,237.047012329102,-45.079231262207
+InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,-0.0315516255795956,0.0402981527149677,21.3798160552979,38.1192436218262,45.8955421447754,27.7837600708008,0.259942978620529,65.6694259643555,6.8624701499939,0.145979359745979,3.10987591743469,0.876221716403961,235.578063964844,4.0,38.7982406616211,86.507080078125,0.163054510951042,357.526702880859,464.871459960938,-0.236651539802551,1.21471297740936,444.033782958984,-16.7394256591797
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,-0.0847485437989235,0.0443133115768433,27.0184555053711,78.6908493041992,159.654571533203,24.5489330291748,0.216754674911499,150.879821777344,10.3334798812866,0.169248566031456,4.99795818328857,0.752540051937103,212.096801757812,3.0,44.3730659484863,261.851501464844,0.429466009140015,86.0111541748047,458.834350585938,-0.656858623027802,0.872618973255157,347.862670898438,-51.6723899841309
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,-0.0423478037118912,0.0422575697302818,17.7386837005615,35.5152473449707,54.8882331848145,18.4716911315918,0.253031075000763,29.746955871582,3.4280948638916,0.108870349824429,0.332364052534103,0.929135978221893,121.323059082031,3.0,32.4683074951172,130.756225585938,0.311491012573242,158.262832641602,390.0283203125,-0.370817601680756,0.819642424583435,289.019073486328,-17.7765617370605
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,-0.0584882944822311,0.0431665256619453,18.52268409729,43.6199150085449,61.5127487182617,17.078483581543,0.23630228638649,88.0038604736328,11.8592891693115,0.160922482609749,2.98322534561157,0.794909834861755,122.612655639648,4.0,33.5215148925781,143.353485107422,0.334080725908279,142.391372680664,341.094482421875,-0.393227934837341,0.783816754817963,285.744873046875,-25.0972309112549
+InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,-0.0476449690759182,0.0386985391378403,45.6376190185547,101.825859069824,268.419708251953,78.5640029907227,0.0708436220884323,223.375778198242,0.0,0.0467664711177349,0.0176489092409611,0.81058794260025,1122.35510253906,14.0,128.377990722656,227.607208251953,0.193000122904778,724.096740722656,955.935363769531,-1.06722176074982,4.46242094039917,951.703918457031,-56.1882438659668
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,-0.14242148399353,0.0529550202190876,15.0758457183838,55.6220359802246,61.0573043823242,3.98441410064697,0.382776528596878,126.479614257812,13.026743888855,0.354477733373642,8.27170276641846,0.555730998516083,19.9919605255127,2.0,10.8175859451294,214.468292236328,0.75333571434021,-144.245056152344,158.2119140625,-0.646868526935577,0.211803808808327,70.2232360839844,-40.5461883544922
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,-0.0619125626981258,0.0418885685503483,21.0401706695557,52.1381759643555,122.141380310059,12.6384840011597,0.249430686235428,37.8463745117188,4.73838949203491,0.102954588830471,3.18631529808044,0.924652218818665,130.152954101562,2.0,37.4415168762207,243.169479370117,0.484122574329376,15.9501276016235,464.442718505859,-0.583837985992432,0.622133433818817,259.119598388672,-31.0980052947998
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,-0.0319799557328224,0.0509193763136864,12.4668111801147,20.2966022491455,7.28307580947876,8.74565601348877,0.515679061412811,29.746955871582,10.0696458816528,0.263350993394852,5.91907739639282,0.87850171327591,52.660774230957,2.0,11.0543441772461,29.746955871582,0.121498301625252,185.340423583984,215.087371826172,-0.0633384957909584,0.457973271608353,215.087371826172,-7.82979106903076
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,-0.0253588929772377,0.0209203213453293,14.4659967422485,32.0011787414551,199.884704589844,21.8641395568848,0.308597147464752,9.86656475067139,0.0,0.168968960642815,2.23528790473938,0.98573124408722,278.2607421875,2.0,29.6158599853516,289.067687988281,0.41804164648056,113.345230102539,681.614074707031,-0.34848091006279,0.485122442245483,402.412933349609,-17.5351829528809
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,-0.0384073182940483,0.0497982054948807,22.2112216949463,39.3418273925781,66.1116027832031,11.3652772903442,0.366758733987808,37.0217056274414,13.5780344009399,0.150490432977676,4.54096937179565,0.916996240615845,132.826293945312,1.0,29.554723739624,148.224136352539,0.332322835922241,149.576263427734,409.002838134766,-0.274045646190643,0.550591170787811,297.800415039062,-17.1306076049805
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-0.0908041968941689,0.0347721725702286,12.7210140228271,45.9407234191895,80.1150512695312,4.53962087631226,0.371445685625076,0.0,25.9774417877197,0.390548408031464,9.997727394104,1.0,53.7230682373047,0.0,12.0603790283203,218.989944458008,0.598596632480621,-72.140983581543,365.838928222656,-0.273067116737366,0.18311171233654,146.848968505859,-33.2197113037109
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,-0.0222442038357258,0.0254917200654745,9.08636379241943,17.0151710510254,25.9238090515137,14.7364835739136,0.344212561845779,0.0,2.12895846366882,0.0949890539050102,2.20011615753174,1.0,101.128318786621,1.0,21.5635166168213,72.7290420532227,0.204040735960007,210.985641479492,356.443725585938,-0.0965748652815819,0.37673681974411,283.714691162109,-7.9288067817688
+InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,-0.0450156293809414,0.0443236753344536,32.3659172058105,65.2371139526367,118.866882324219,32.7525901794434,0.188812732696533,134.280944824219,5.87724924087524,0.11564339697361,3.1696949005127,0.816108286380768,414.350524902344,2.0,53.1894111633301,162.78288269043,0.22292385995388,404.651611328125,595.936462402344,-0.422378927469254,1.47234392166138,567.434509277344,-32.8711929321289
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,-0.0127080306410789,0.0306265894323587,19.878044128418,28.1261310577393,136.522933959961,28.0105533599854,0.258293598890305,9.51313495635986,1.31607580184937,0.0585708767175674,0.78260749578476,0.985342860221863,284.736846923828,2.0,46.7894477844238,210.344223022461,0.324082493782043,228.356842041016,639.532165527344,-0.352195739746094,0.734551429748535,438.701049804688,-8.24808788299561
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,-0.12549002468586,0.051282737404108,54.9973678588867,189.577178955078,707.416076660156,54.0569686889648,0.0622641332447529,351.952423095703,1.48595154285431,0.0515727698802948,0.0311079621315002,0.671819150447845,442.699401855469,20.0,103.355033874512,659.635803222656,0.615082621574402,-246.837173461914,720.48193359375,-3.54348993301392,2.21750807762146,412.798583984375,-134.579818725586
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,-0.0680654942989349,0.0292602945119143,11.0786876678467,36.8500061035156,70.8231887817383,5.21282815933228,0.476484477519989,0.0,36.1017227172852,0.231378927826881,11.6038112640381,1.0,72.5339279174805,0.0,12.3071718215942,187.053497314453,0.49403327703476,4.51829767227173,378.625305175781,-0.175123825669289,0.179353967308998,191.571792602539,-25.7713184356689
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,-0.108414486050606,0.00922624487429857,2.53023409843445,32.2621612548828,63.3832550048828,3.86641407012939,0.326859712600708,0.0,20.0443077087402,0.558782637119293,0.0,1.0,11.8260259628296,0.0,13.5735864639282,231.120681762695,0.842758417129517,-187.998275756836,274.243103027344,-0.430949360132217,0.0804063826799393,43.1224174499512,-29.7319259643555
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,-0.0906391590833664,0.0552629381418228,34.070484161377,89.9509735107422,151.888229370117,27.6799335479736,0.14510703086853,169.820938110352,3.52914094924927,0.167336493730545,0.0,0.724547386169434,228.203689575195,7.0,41.1020660400391,246.365447998047,0.399609208106995,123.785049438477,446.695007324219,-0.959479987621307,1.44156575202942,370.150482177734,-55.880485534668
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,-0.0285832416266203,0.0426071174442768,14.4298057556152,24.11012840271,33.2140731811523,9.17886257171631,0.507396936416626,19.7331295013428,10.0125293731689,0.208197668194771,4.95579671859741,0.941733658313751,81.4841384887695,1.0,19.4211368560791,98.0717163085938,0.289577931165695,142.527801513672,318.938110351562,-0.172608107328415,0.423459768295288,240.599533081055,-9.68032264709473
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,-0.095264859497547,0.0655084550380707,19.6670379638672,48.2675857543945,36.7472991943359,7.38203477859497,0.34726619720459,123.624328613281,12.5401992797852,0.298696279525757,3.21260952949524,0.588222742080688,53.385570526123,3.0,11.317964553833,122.400680541992,0.407701432704926,55.4200096130371,176.597045898438,-0.382254332304001,0.55532968044281,177.820693969727,-28.6005458831787
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,-0.0651031211018562,0.0286235734820366,17.3468894958496,56.8016662597656,221.203170776367,11.6644487380981,0.305923640727997,23.3241901397705,7.13542079925537,0.125786408782005,0.78325092792511,0.961513459682465,146.075317382812,0.0,33.6535491943359,365.000610351562,0.602276384830475,-123.966178894043,582.710876464844,-0.606067836284637,0.400227338075638,241.034439086914,-39.454776763916
+InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,-0.0687142089009285,0.0811900049448013,54.0504302978516,99.7953796386719,138.184967041016,20.5645198822021,0.139427900314331,153.918411254883,0.932173430919647,0.0840854421257973,3.88211703300476,0.768796741962433,305.008361816406,7.0,40.1554794311523,207.569808959961,0.311793863773346,250.58805847168,511.809265136719,-0.702254712581635,1.55004978179932,458.157867431641,-45.7449493408203
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-0.0843264386057854,0.0443972088396549,14.3933076858521,41.7314300537109,59.5121383666992,3.0264139175415,0.5,0.0,40.5810012817383,0.500762104988098,26.362642288208,1.0,45.5895919799805,0.0,7.45358610153198,183.569549560547,0.566233694553375,-42.9451141357422,324.193969726562,-0.168652877211571,0.129197433590889,140.624435424805,-27.3381233215332
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,-0.0268728099763393,0.0308065917342901,10.101185798645,18.9125232696533,12.1118259429932,15.0344839096069,0.77616161108017,21.8432884216309,16.9539222717285,0.123332180082798,0.0,0.933382332324982,95.400291442871,1.0,17.603515625,36.9386405944824,0.112655453383923,254.013122558594,306.047119140625,-0.0549022443592548,0.432444274425507,290.951751708984,-8.81133651733398
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,-0.0475462377071381,0.0437226071953773,15.5685291290283,32.4985580444336,17.8832759857178,17.2208976745605,0.427290380001068,61.6537551879883,15.5029811859131,0.227923065423965,4.49757528305054,0.826851785182953,108.90616607666,2.0,21.4991016387939,50.223331451416,0.141047045588493,255.628387451172,294.421295166016,-0.129851877689362,0.790776252746582,305.851715087891,-16.9300289154053
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,-0.0354543291032314,0.0343681126832962,15.708909034729,31.9143047332764,41.6201095581055,20.4293117523193,0.325070351362228,64.899055480957,12.516321182251,0.239992961287498,3.25295305252075,0.858013212680817,167.300216674805,3.0,27.7506885528564,91.056900024414,0.199215218424797,274.964233398438,392.178985595703,-0.173273459076881,0.69650673866272,366.021148681641,-16.205394744873
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,-0.0485226847231388,0.0506567433476448,31.8536205291748,62.3653144836426,99.9003372192383,20.0033111572266,0.222817689180374,86.9796829223633,3.45834922790527,0.0797325149178505,1.75149953365326,0.861676394939423,295.505462646484,2.0,39.1126861572266,158.871292114258,0.252652674913406,311.070404052734,541.833312988281,-0.393500089645386,1.16397428512573,469.941711425781,-30.5116939544678
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,-0.0342537388205528,0.0484775044023991,21.5963172912598,36.8560676574707,31.5055694580078,22.977725982666,0.234623789787292,50.2163963317871,2.14908504486084,0.149167090654373,5.70879507064819,0.88727867603302,166.957153320312,4.0,34.0022735595703,70.7209167480469,0.158748045563698,304.049713134766,395.275146484375,-0.200086817145348,1.06031811237335,374.770629882812,-15.2597503662109
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-0.0784631669521332,0.0270997863262892,12.2424793243408,47.6886520385742,106.913948059082,16.1816558837891,0.230439200997353,87.8145523071289,7.92767715454102,0.273214757442474,0.0,0.80561488866806,97.1691360473633,3.0,33.3183441162109,236.663269042969,0.523874640464783,-21.5709934234619,363.941009521484,-0.633404552936554,0.575672030448914,215.09228515625,-35.4461708068848
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,,,,,,16.0738277435303,,,,,,,,3.0,29.5861721038818,,,,,,,,
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,-0.0975498482584953,0.0816201269626617,22.6488018035889,49.717945098877,22.9333782196045,5.33082818984985,0.552758157253265,126.978248596191,19.220890045166,0.325980395078659,14.4515542984009,0.542404890060425,54.0675354003906,2.0,9.55117225646973,82.6456680297852,0.297832548618317,112.19905090332,150.512130737305,-0.198418349027634,0.4677894115448,194.844711303711,-27.0691452026367
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,-0.0497585795819759,0.0472857728600502,16.5030937194824,33.8692169189453,50.3584251403809,6.31924200057983,0.51353257894516,19.5269622802734,10.0277309417725,0.210716232657433,6.49809551239014,0.944050014019012,71.447883605957,1.0,17.8407573699951,144.290344238281,0.413430362939835,60.426929473877,329.480651855469,-0.243487119674683,0.345456391572952,204.717269897461,-17.3661231994629
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,-0.0332679748535156,0.0478522814810276,16.4254093170166,27.8447208404541,42.1888694763184,9.17886257171631,0.427527099847794,20.7639636993408,8.87715721130371,0.175745636224747,3.55738592147827,0.939508199691772,75.6333236694336,1.0,24.7011375427246,122.909187316895,0.358072340488434,97.4340057373047,322.488403320312,-0.252884805202484,0.453354626893997,220.343185424805,-11.4193115234375
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,-0.101799800992012,0.065922275185585,20.9636573791504,53.3365745544434,43.917911529541,6.559241771698,0.429665774106979,145.317932128906,15.0752372741699,0.259644895792007,9.92541980743408,0.543033540248871,57.2097015380859,0.0,16.164758682251,138.10417175293,0.434282094240189,41.7973289489746,172.687759399414,-0.364268898963928,0.474515169858932,179.901504516602,-32.3729133605957
+InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,-0.0488360933959484,0.0449147969484329,24.688045501709,51.5314865112305,114.722244262695,17.6744842529297,0.199459344148636,91.9229736328125,6.55515336990356,0.181211099028587,0.923212885856628,0.83276516199112,187.408218383789,4.0,39.9655151367188,208.713424682617,0.37971094250679,132.237121582031,457.740966796875,-0.520228683948517,0.849836349487305,340.950531005859,-26.8434410095215
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,-0.0705244392156601,0.0300759226083755,39.4221076965332,131.862228393555,702.304504394531,73.4192123413086,0.0690142884850502,305.942474365234,1.10458207130432,0.0462505519390106,0.0,0.766590297222137,1015.76892089844,16.0,112.31078338623,535.802307128906,0.408774435520172,239.148345947266,1004.810546875,-2.32457256317139,3.36211490631104,774.95068359375,-92.4401245117188
+InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,-0.0962453559041023,0.0474328361451626,19.1727447509766,58.0759162902832,61.9889602661133,12.7768630981445,0.274479508399963,147.697219848633,13.7967672348022,0.198022246360779,1.40742230415344,0.634601235389709,101.395378112793,5.0,24.9851379394531,153.358963012695,0.37940576672554,97.490379333496,256.511077880859,-0.48009666800499,0.78529441356659,250.849334716797,-38.9031715393066
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-0.0824940875172615,0.0430341176688671,16.6081295013428,48.4450187683105,55.3478965759277,16.7896919250488,0.283540487289429,109.588241577148,8.59170532226562,0.236818790435791,0.707525014877319,0.716040670871735,93.5935592651367,3.0,24.8323097229004,143.414581298828,0.371608406305313,99.1001663208008,276.341094970703,-0.432908773422241,0.732050776481628,242.514755249023,-31.8368892669678
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,-0.0253523830324411,0.0300099831074476,15.2765712738037,28.1821937561035,66.9813461303711,19.6777267456055,0.154963120818138,0.0,7.34418535232544,0.0855061486363411,2.11477661132812,1.0,192.15022277832,0.0,29.60227394104,131.581161499023,0.258483916521072,245.887344360352,509.049652099609,-0.171191215515137,0.491098344326019,377.468505859375,-12.9056224822998
+InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,-0.0650294125080109,0.0347115620970726,26.9889125823975,77.550537109375,165.127883911133,49.6230392456055,0.120464108884335,186.745178222656,3.07732105255127,0.0816337987780571,0.274698197841644,0.759819269180298,439.408508300781,9.0,72.1289596557617,212.377838134766,0.273147940635681,352.763732910156,590.774230957031,-0.877576470375061,2.33524823188782,565.141540527344,-50.5616264343262
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,-0.134541049599648,0.0907471552491188,29.8406391143799,74.082145690918,55.8281288146973,7.12262105941772,0.271101921796799,258.202270507812,10.0291566848755,0.2115718126297,4.34483242034912,0.214791625738144,52.3028793334961,2.0,13.4013786315918,169.776641845703,0.516300797462463,-10.7204885482788,70.6305313110352,-0.652077555656433,0.610902309417725,159.05615234375,-44.2415084838867
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0502884425222874,0.0459329336881638,17.1196670532227,35.8626747131348,53.758716583252,7.74603509902954,0.671462893486023,40.3203773498535,27.073637008667,0.421717315912247,17.744234085083,0.891818404197693,85.1540832519531,1.0,10.853964805603,144.237365722656,0.386996120214462,84.2353591918945,332.389709472656,-0.171992138028145,0.272436410188675,228.472717285156,-18.7430095672607
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,-0.105308815836906,0.039530836045742,22.8612461090088,83.7628402709961,179.12353515625,28.5644836425781,0.178247466683388,137.471176147461,1.57872486114502,0.287396132946014,5.43571138381958,0.762289881706238,155.323867797852,4.0,31.9395160675049,309.73388671875,0.535580575466156,-41.1535224914551,440.843109130859,-0.846153199672699,0.733727097511292,268.580383300781,-60.9015922546387
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-0.016327140852809,0.0321821495890617,10.6135520935059,15.9981813430786,29.6940269470215,10.9320697784424,0.139904662966728,0.0,4.71219968795776,0.140554934740067,2.75489544868469,1.0,79.0715408325195,0.0,20.7479305267334,90.0374908447266,0.273009449243546,149.721267700195,329.796234130859,-0.120482534170151,0.320830166339874,239.758758544922,-5.38462972640991
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,-0.0509702488780022,0.0464366190135479,20.1874809265137,42.345874786377,54.9699821472168,17.7181053161621,0.252102106809616,65.5611114501953,12.526008605957,0.161911249160767,3.55673575401306,0.849191844463348,134.021865844727,3.0,34.4218940734863,126.445701599121,0.290859013795853,181.840515136719,369.170806884766,-0.337766021490097,0.823504567146301,308.286224365234,-22.1583957672119
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,-0.096553273499012,0.0746513232588768,26.0451393127441,59.7316589355469,44.2364501953125,8.97244930267334,0.350320219993591,155.971588134766,13.1293659210205,0.205584391951561,3.8293719291687,0.552949786186218,77.4881362915039,3.0,14.4115514755249,126.791786193848,0.363414257764816,95.3069381713867,192.918914794922,-0.387917637825012,0.679507851600647,222.098724365234,-33.6865196228027
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,,,,,,12.0112419128418,,,,,,,,3.0,26.0267581939697,,,,,,,,
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,-0.0789855942130089,0.0508296750485897,21.6274738311768,55.2349853515625,74.2950134277344,16.7164840698242,0.204258933663368,140.838241577148,2.68166565895081,0.218649342656136,1.27210199832916,0.668996870517731,106.745971679688,5.0,33.7275161743164,174.610855102539,0.410376787185669,76.2674102783203,284.65087890625,-0.696834981441498,1.00120210647583,250.878265380859,-33.6075096130371
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.0858713909983635,0.0674311593174934,20.9766826629639,47.6898078918457,41.8266067504883,9.29282760620117,0.39274725317955,96.8664703369141,13.9253196716309,0.250124216079712,10.2918643951416,0.688615262508392,54.945987701416,2.0,15.6091718673706,134.454833984375,0.432215422391891,42.1732559204102,214.216461181641,-0.379224181175232,0.498172044754028,176.62809753418,-26.7131252288818
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,-0.0265947785228491,0.0281533822417259,7.8989405632019,15.3605871200562,15.4530906677246,8.17724227905273,0.565301597118378,0.0,4.37881994247437,0.138189539313316,4.37461805343628,1.0,63.2653656005859,1.0,10.5227575302124,55.0778617858887,0.196308359503746,170.412368774414,280.568084716797,-0.0586995594203472,0.240317568182945,225.490234375,-7.46164655685425
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,-0.04729288443923,0.047105185687542,20.2503108978271,40.5813102722168,73.28125,11.4750699996948,0.339121103286743,68.4749374389648,6.98157072067261,0.139150008559227,4.25418710708618,0.840717256069183,111.528953552246,1.0,29.4449291229248,170.462921142578,0.396521687507629,88.9697418212891,361.420623779297,-0.35363507270813,0.53820788860321,259.432647705078,-20.3310012817383
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.0988002717494965,0.066653698682785,23.3781394958496,58.031379699707,47.4183921813965,9.27044868469238,0.324373096227646,138.979370117188,5.73665952682495,0.192047834396362,3.50903391838074,0.603754222393036,75.6003799438477,4.0,15.6535511016846,135.195159912109,0.385456562042236,80.3500061035156,211.760955810547,-0.468575090169907,0.747061491012573,215.545166015625,-34.6532402038574
+InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,-0.047417163848877,0.0305788200348616,50.6280403137207,129.13459777832,1169.95349121094,61.6755218505859,0.0929680615663528,121.096412658691,0.0794287472963333,0.0808625519275665,1.62753176689148,0.926859021186829,1571.24694824219,5.0,118.720474243164,706.639953613281,0.426803320646286,242.377182006836,1534.56066894531,-1.42975664138794,1.9201625585556,949.017150878906,-78.5065612792969
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,-0.0503702461719513,0.0340564735233784,11.6022415161133,28.7622032165527,52.50439453125,8.50565624237061,0.49341893196106,17.7892684936523,8.77756214141846,0.202622637152672,3.29906678199768,0.947782516479492,63.5561065673828,1.0,20.9343433380127,154.118026733398,0.452388137578964,32.4404792785645,322.887268066406,-0.27709224820137,0.335417717695236,186.558502197266,-17.1599617004395
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,-0.12243214994669,0.0490681864321232,14.6837997436523,51.3219833374023,65.6647491455078,4.53962087631226,0.342811048030853,108.154846191406,9.80192089080811,0.298995167016983,0.0,0.638583838939667,23.887580871582,2.0,13.664379119873,219.428909301758,0.733255624771118,-139.604873657227,191.098114013672,-0.776617050170898,0.282518416643143,79.8240432739258,-36.63818359375
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-0.0850136503577232,0.0294894073158503,17.519157409668,68.0243301391602,196.264450073242,25.7048625946045,0.17981643974781,78.0586853027344,2.60145163536072,0.287738502025604,1.38432323932648,0.868606448173523,156.670227050781,4.0,39.1591377258301,330.365325927734,0.556092858314514,-66.6476211547852,516.024353027344,-0.885890901088715,0.707172036170959,263.717712402344,-50.5051689147949
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,-0.0575136877596378,0.0603887401521206,26.5541877746582,51.8441543579102,65.099853515625,16.2648983001709,0.209673345088959,70.9803619384766,4.57596397399902,0.0993306338787079,2.02380275726318,0.838578581809998,128.25456237793,4.0,32.4751014709473,148.048141479492,0.336686670780182,143.624557495117,368.740478515625,-0.485653191804886,0.956795334815979,291.672698974609,-25.289966583252
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,-0.0448718219995499,0.042908426374197,48.2215919494629,98.6497039794922,252.317428588867,63.8826942443848,0.099928416311741,159.260559082031,0.916363000869751,0.0778286159038544,0.364693135023117,0.858287155628204,1010.66680908203,7.0,95.503303527832,224.516510009766,0.199778765439987,674.792663574219,964.565185546875,-0.754005610942841,3.02019739151001,899.309204101562,-50.428108215332
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,-0.0673098042607307,0.0466032810509205,16.5689563751221,40.4997444152832,28.7732028961182,14.21169090271,0.409587323665619,95.6880569458008,17.9984512329102,0.257579475641251,5.93181133270264,0.730859458446503,97.6297760009766,2.0,21.1303081512451,80.9300003051758,0.227630734443665,193.671966552734,259.843902587891,-0.193630278110504,0.657003045082092,274.601959228516,-23.9307861328125
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,-0.075072705745697,0.0393280684947968,18.5095481872559,53.8421249389648,121.227249145508,15.0844488143921,0.233011990785599,85.3443069458008,4.99684524536133,0.157428368926048,1.21792387962341,0.818665146827698,100.279235839844,4.0,29.2555503845215,257.576965332031,0.547285318374634,-44.5091781616211,385.300445556641,-0.81769722700119,0.676399528980255,213.067794799805,-35.332576751709
+InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,-0.0290873926132917,0.0411050133407116,38.0184211730957,64.921630859375,197.487442016602,41.9954528808594,0.182485312223434,129.367462158203,2.5776994228363,0.11506749689579,4.71941041946411,0.860129594802856,657.970336914062,4.0,68.2885513305664,213.520812988281,0.230855867266655,497.867980957031,795.542114257812,-0.44026517868042,1.4668345451355,711.388793945312,-26.9032077789307
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,-0.107442297041416,0.0429893508553505,11.7269744873047,41.0359344482422,34.7049598693848,7.08403491973877,0.404590845108032,100.720947265625,12.7436504364014,0.281978189945221,1.64054918289185,0.630771934986115,39.7082748413086,3.0,11.7579650878906,127.223243713379,0.466381579637527,18.3414039611816,172.066940307617,-0.385562747716904,0.441148191690445,145.564651489258,-29.3089580535889
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,-0.0368664562702179,0.0585443675518036,20.2645606994629,33.0255241394043,36.1607475280762,9.61207008361816,0.315056979656219,32.0736961364746,5.54895782470703,0.164114952087402,2.64667749404907,0.907338976860046,83.6523056030273,2.0,21.1879291534424,104.468490600586,0.301809757947922,137.203231811523,314.066528320312,-0.259292125701904,0.59983229637146,241.671722412109,-12.7609634399414
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,-0.0601150915026665,0.0534730888903141,19.3395214080811,41.081241607666,45.7709922790527,11.6196556091309,0.354353904724121,105.138633728027,7.23567485809326,0.340491086244583,11.7894926071167,0.709295392036438,85.0329666137695,1.0,22.7783432006836,126.555168151855,0.34992054104805,108.557960510254,256.529663085938,-0.27420175075531,0.509409725666046,235.113128662109,-21.7417221069336
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,-0.0831281170248985,0.0475897826254368,9.38456726074219,25.777193069458,8.59801864624023,6.28882789611816,1.0,43.6011428833008,43.6011428833008,0.187773495912552,2.78726530075073,0.778895616531372,30.2886810302734,1.0,6.98917198181152,43.6011428833008,0.221104368567467,109.994827270508,153.595962524414,-0.0831281170248985,0.292839676141739,153.595962524414,-16.3926258087158
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,-0.0354526117444038,0.0440715551376343,19.5475482940674,35.2722396850586,50.4127311706543,17.2848987579346,0.244077041745186,41.2334022521973,5.97377824783325,0.156769096851349,3.77671027183533,0.907035887241364,146.316009521484,3.0,35.5151023864746,113.659645080566,0.256255030632019,216.22184753418,402.307739257812,-0.307342976331711,0.89202070236206,329.881500244141,-15.7246923446655
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,-0.053733117878437,0.0440406240522861,16.2169361114502,36.0029067993164,57.5224914550781,10.2284488677979,0.310149908065796,25.3879947662354,3.8822340965271,0.146474212408066,3.31807708740234,0.931053340435028,78.0684280395508,2.0,21.8915500640869,156.214874267578,0.424235582351685,55.7969779968262,342.838745117188,-0.374434679746628,0.508175611495972,212.011856079102,-19.7859706878662
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,-0.0936994850635529,0.0538956969976425,23.581356048584,64.5783309936523,100.540634155273,13.9892416000366,0.211434304714203,124.173492431641,7.41837596893311,0.209901332855225,0.752526998519897,0.716198801994324,90.8978805541992,5.0,26.490758895874,229.787796020508,0.525184988975525,-22.0387306213379,313.363372802734,-0.86152172088623,0.778894007205963,207.749069213867,-40.9969787597656
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,-0.0574009157717228,0.0586154982447624,19.3920841217041,38.3823394775391,37.3665428161621,7.42565584182739,0.372716456651688,52.6903991699219,5.24720001220703,0.153498813509941,4.59099769592285,0.84073531627655,72.0855407714844,2.0,18.0943431854248,112.946014404297,0.341396361589432,104.943397521973,278.14501953125,-0.275711536407471,0.531887948513031,217.889419555664,-18.9902572631836
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-0.11204544454813,0.0126268286257982,6.01202249526978,59.3603172302246,179.698013305664,8.40603542327881,0.143333062529564,0.0,9.07792949676514,0.199757322669029,0.0,1.0,47.0025787353516,0.0,36.1939659118652,377.4130859375,0.792666733264923,-278.6953125,476.130859375,-0.911762535572052,0.238484501838684,98.7177734375,-53.3482933044434
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0858154371380806,0.060001615434885,20.0784168243408,48.7949447631836,51.0818824768066,6.28882789611816,0.465003460645676,97.1129302978516,22.5789241790771,0.286902904510498,10.2046852111816,0.709791243076324,60.8962097167969,2.0,14.8311719894409,152.651245117188,0.456177473068237,29.3287792205811,237.518341064453,-0.283978462219238,0.338539034128189,181.980026245117,-28.7165279388428
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,,,,,13.8336563110352,,,,,,,,2.0,30.9043445587158,,,,,,,,
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,-0.0286909528076649,0.0327507629990578,20.9958038330078,39.3889541625977,128.729568481445,26.7821407318115,0.229445099830627,47.2692947387695,8.71026992797852,0.153807818889618,0.725557327270508,0.926265954971313,282.251892089844,3.0,46.2578582763672,200.801605224609,0.313224762678146,239.475128173828,593.80908203125,-0.392687052488327,0.861003875732422,440.276733398438,-18.3931484222412
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,-0.104612328112125,0.0204432867467403,4.86687231063843,29.7716159820557,34.5434494018555,5.21282815933228,0.5,0.0,36.3754539489746,0.198054999113083,0.298971027135849,1.0,22.1324520111084,0.0,10.5471715927124,145.099685668945,0.609490990638733,-52.1323738098145,238.067016601562,-0.209224656224251,0.134053036570549,92.9673156738281,-24.9047431945801
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,-0.166261330246925,0.0542982667684555,20.4021968841553,82.8737411499023,79.3511657714844,14.6928634643555,0.160442620515823,272.979553222656,5.24546909332275,0.132578030228615,1.67609882354736,0.273494124412537,61.8316879272461,7.0,22.4731369018555,211.184646606445,0.562045335769653,-46.6262245178223,102.763526916504,-1.15785777568817,0.902221083641052,164.55842590332,-62.4715423583984
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,-0.0700075030326843,0.0280249211937189,9.53669929504395,33.3597984313965,56.803337097168,9.8664493560791,0.293685853481293,31.7202682495117,7.86263370513916,0.211747899651527,1.47833919525146,0.906785547733307,58.9963417053223,3.0,17.853551864624,166.924530029297,0.490531027317047,6.44445371627808,308.5732421875,-0.460210800170898,0.477978140115738,173.368988037109,-23.8230991363525
+InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,-0.0169044453650713,0.0314005352556705,15.8543281555176,24.3894901275635,93.1281280517578,17.4913120269775,0.0776126235723495,0.0,1.06663501262665,0.0791637524962425,1.0157333612442,1.0,161.802276611328,0.0,45.8686866760254,184.446334838867,0.365308046340942,136.013656616211,504.906341552734,-0.287897348403931,0.500197410583496,320.459991455078,-8.5351619720459
+InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,-0.0669773668050766,0.0465514548122883,20.942211151123,51.0734786987305,104.176139831543,14.0348634719849,0.259665191173553,41.2039527893066,9.82738494873047,0.173182725906372,7.16809415817261,0.908409655094147,98.2089767456055,2.0,29.6451377868652,231.568222045898,0.514742076396942,-13.2641229629517,408.668365478516,-0.561434209346771,0.52927553653717,218.304107666016,-30.1312656402588
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.0502770878374577,0.0355631373822689,13.1622934341431,31.7703742980957,59.0048446655273,9.34165573120117,0.415920585393906,17.0824108123779,7.10492563247681,0.176108047366142,1.09105706214905,0.953845143318176,77.9769973754883,1.0,21.4583435058594,159.424911499023,0.430749386548996,51.2607688903809,353.028167724609,-0.312936663627625,0.413556903600693,210.685668945312,-18.608081817627
+InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,-0.0516937859356403,0.0365420691668987,21.5648345947266,52.0712623596191,130.438217163086,32.8249320983887,0.147143453359604,62.5124740600586,2.60647749900818,0.144197314977646,0.0869777724146843,0.894071280956268,217.823715209961,7.0,44.9570655822754,221.030303955078,0.374540537595749,148.076583862305,527.624755859375,-0.723832428455353,1.20875525474548,369.106903076172,-30.5064277648926
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,-0.0967222824692726,0.0249736085534096,17.7623977661133,86.5558013916016,321.785705566406,38.324104309082,0.148298472166061,73.7174606323242,0.836227655410767,0.239105775952339,2.10750961303711,0.896354556083679,184.086181640625,4.0,50.9798965454102,452.424865722656,0.636101186275482,-193.60302734375,637.529235839844,-1.20792245864868,0.691024601459503,258.821838378906,-68.7934036254883
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,-0.0819964036345482,0.0732774510979652,37.1294097900391,78.6766815185547,99.0625381469727,19.1368980407715,0.153296291828156,189.686569213867,5.22574806213379,0.129555895924568,1.63789188861847,0.625640511512756,157.678588867188,6.0,34.1031036376953,195.506729125977,0.385846018791199,115.682807922363,317.009704589844,-0.820206642150879,1.30552911758423,311.189544677734,-41.5472717285156
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,-0.0628519654273987,0.0553818605840206,21.6244792938232,46.1657485961914,55.602352142334,7.42565584182739,0.384097784757614,65.8556365966797,15.9620971679688,0.20003280043602,4.62869167327881,0.831338942050934,96.857765197754,2.0,12.8143444061279,142.401657104492,0.364700973033905,105.658111572266,324.605773925781,-0.257021814584732,0.447724908590317,248.059768676758,-24.5412673950195
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,-0.0454792156815529,0.0438387431204319,23.0572242736816,46.9772644042969,116.904457092285,12.6080703735352,0.305756390094757,33.8861503601074,4.3363823890686,0.122446238994598,3.69475102424622,0.93557220697403,159.724670410156,1.0,31.869930267334,222.270645141602,0.42260354757309,81.4141616821289,492.069305419922,-0.428311109542847,0.58519458770752,303.684814453125,-23.9200401306152
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-0.0969970896840096,0.0431852340698242,29.4887752532959,95.7226486206055,305.542419433594,15.8114490509033,0.168365985155106,154.313491821289,4.39210271835327,0.214147239923477,0.0,0.774013519287109,160.733367919922,2.0,38.2685508728027,447.455749511719,0.655282616615295,-212.067596435547,528.530395507812,-1.27512359619141,0.670790314674377,235.388153076172,-66.2338714599609
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,-0.0412061475217342,0.0246595609933138,7.04686069488525,18.822172164917,51.0885276794434,0.839999973773956,0.5,0.0,42.0889625549316,0.5,11.1642713546753,1.0,30.5736083984375,0.0,7.88000011444092,178.777572631836,0.625608503818512,-71.7892532348633,285.765869140625,-0.0824122950434685,0.0493191219866276,106.988311767578,-11.7753105163574
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,-0.107477635145187,0.041961282491684,16.4200210571289,58.4774856567383,73.6143493652344,13.5120697021484,0.367468804121017,98.9245147705078,11.5848588943481,0.195151627063751,5.13741302490234,0.747198879718781,79.5120010375977,2.0,23.1719303131104,188.121109008789,0.480742543935776,15.0714139938354,292.389099121094,-0.516712665557861,0.55810934305191,203.192520141602,-42.0574645996094
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,-0.039111502468586,0.0280097611248493,8.92040061950684,21.3764247894287,31.3684864044189,11.3928632736206,0.455862015485764,16.3753471374512,7.46489906311035,0.215010657906532,6.09828090667725,0.94858193397522,70.0576553344727,0.0,15.7451372146606,98.4960098266602,0.309274196624756,121.482696533203,302.099365234375,-0.146915912628174,0.328118592500687,219.978698730469,-12.4560251235962
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,-0.0433872640132904,0.0333329476416111,11.7283878326416,26.9944438934326,39.4946937561035,8.07244873046875,0.456997215747833,0.0,32.0524597167969,0.188508883118629,11.5899248123169,1.0,84.3077392578125,0.0,13.8875513076782,112.246849060059,0.319013863801956,127.361999511719,351.855682373047,-0.117758572101593,0.251374512910843,239.608840942383,-15.266056060791
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,-0.088191457092762,0.0502863675355911,14.3444757461548,39.5015983581543,31.9619083404541,6.75603485107422,0.736854016780853,68.8940353393555,27.2592105865479,0.392007440328598,12.5050354003906,0.758483290672302,49.408935546875,1.0,10.7059650421143,112.046493530273,0.392793118953705,61.1627578735352,216.361709594727,-0.210205540060997,0.324950307607651,173.209259033203,-25.1571216583252
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,-0.165737599134445,0.0300169140100479,14.9930458068848,97.7767486572266,211.621566772461,8.80882835388184,0.162827834486961,215.734909057617,5.1333270072937,0.13060587644577,1.15417337417603,0.568086683750153,37.8652610778809,4.0,34.7951736450195,423.678192138672,0.848227441310883,-347.869842529297,283.751647949219,-1.72541677951813,0.308727294206619,75.8083648681641,-82.7836990356445
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,-0.0270703174173832,0.0450629182159901,19.4127674102783,31.0744590759277,67.5374298095703,13.118483543396,0.226301282644272,17.583101272583,1.99287176132202,0.15037402510643,2.14897155761719,0.959184288978577,118.044776916504,2.0,31.3215160369873,156.774826049805,0.363921880722046,117.242866516113,413.209442138672,-0.356952250003815,0.623896300792694,274.017700195312,-11.6616907119751
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,-0.0433692075312138,0.0489449575543404,20.0378437042236,37.7929992675781,57.4748954772949,11.0948629379272,0.336024343967438,43.9995498657227,7.55040788650513,0.135117962956429,4.00238609313965,0.892525553703308,110.129760742188,1.0,29.023136138916,140.389663696289,0.342919439077377,128.616134643555,365.395935058594,-0.314957231283188,0.60350114107132,269.005798339844,-17.7551574707031
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,-0.124856807291508,0.0640406161546707,34.4790000915527,101.700988769531,114.608436584473,20.2941055297852,0.148254826664925,253.347473144531,5.22699594497681,0.0891048386693001,0.0504400841891766,0.529437363147736,175.258224487305,8.0,32.9958953857422,212.871475219727,0.395383298397064,112.649726867676,285.045196533203,-1.04888486862183,1.60394561290741,325.521209716797,-67.2219924926758
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,-0.096609227359295,0.0230124220252037,9.90431880950928,51.4839744567871,131.486068725586,7.29562091827393,0.354042232036591,14.4672632217407,5.12202215194702,0.135009005665779,0.632631838321686,0.96638572216034,53.7495727539062,0.0,26.0223789215088,305.50439453125,0.709831357002258,-180.618698120117,415.9228515625,-0.690738379955292,0.282363682985306,124.885704040527,-41.5796585083008
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-0.11482410877943,0.0107759730890393,3.97760272026062,46.3612174987793,124.558387756348,2.51999998092651,0.16666667163372,0.0,9.38847541809082,0.16666667163372,0.74952620267868,1.0,11.6895122528076,0.0,23.6399993896484,337.448944091797,0.914204061031342,-305.780151367188,369.117736816406,-0.688944637775421,0.0646558403968811,31.6687927246094,-42.3836135864258
+InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,-0.0522162839770317,0.0413950122892857,27.7936229705811,62.8529167175293,126.603973388672,29.9773826599121,0.169479683041573,95.9480667114258,4.0350284576416,0.102789171040058,0.693541646003723,0.857097744941711,324.206878662109,5.0,52.3026161193848,188.560256958008,0.280836135149002,294.303985595703,575.476440429688,-0.595792353153229,1.52570223808289,482.864227294922,-35.0592918395996
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,-0.0684537589550018,0.0511392243206501,27.4696350097656,64.2398452758789,114.758331298828,21.2084846496582,0.223942279815674,125.880256652832,4.73219537734985,0.168795615434647,1.08291244506836,0.765653312206268,173.77604675293,5.0,34.0115165710449,213.641418457031,0.397728472948074,109.871124267578,411.273712158203,-0.700454711914062,1.06068336963654,323.512542724609,-36.7702102661133
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,-0.0494771152734756,0.054524015635252,27.8942337036133,53.2064971923828,91.9852600097656,17.078483581543,0.214430093765259,78.2845611572266,8.27960395812988,0.146045953035355,4.65886497497559,0.846979558467865,169.744567871094,4.0,35.2815170288086,179.800811767578,0.351451188325882,151.993759155273,433.310821533203,-0.455812782049179,0.841131925582886,331.794555664062,-25.3122634887695
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,-0.0453954227268696,0.0464643388986588,18.0935802459717,35.7709159851074,45.0614204406738,13.118483543396,0.310662299394608,41.0272369384766,10.4490261077881,0.159336507320404,3.2428617477417,0.894641995429993,106.577095031738,2.0,20.7615165710449,115.717781066895,0.297163426876068,157.97233581543,348.380676269531,-0.256120890378952,0.605764746665955,273.690124511719,-17.6773376464844
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,-0.0719110146164894,0.0455745160579681,20.0989723205566,51.8126945495605,81.311767578125,11.0948629379272,0.246772617101669,93.362434387207,5.16758584976196,0.158551320433617,0.862616956233978,0.788300216197968,113.181045532227,3.0,33.3451385498047,184.37483215332,0.418070822954178,72.2637405395508,347.650970458984,-0.512353897094727,0.713165521621704,256.638580322266,-31.7137222290039
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,-0.0566502511501312,0.041591715067625,21.288143157959,50.2837867736816,93.6719589233398,24.4208984375,0.196721315383911,123.136566162109,3.81240010261536,0.160878926515579,0.485199421644211,0.75942188501358,168.304275512695,6.0,39.3591003417969,183.011627197266,0.357559025287628,145.812896728516,388.699584960938,-0.549716591835022,0.987698435783386,328.824523925781,-28.9956455230713
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,-0.0593830123543739,0.0399412661790848,12.4138526916504,30.8702507019043,28.0900707244873,9.43324184417725,0.456663727760315,67.0442123413086,8.4144058227539,0.418607264757156,3.30432319641113,0.784286856651306,68.5082321166992,2.0,12.6447582244873,90.3791122436523,0.29079258441925,130.044448852539,243.75846862793,-0.182536885142326,0.44518506526947,220.423568725586,-18.4563980102539
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,-0.0382180288434029,0.0557970441877842,24.4128456115723,41.1343574523926,60.4659309387207,11.7984838485718,0.294637829065323,40.1731147766113,6.02239322662354,0.120897382497787,3.61592102050781,0.90818190574646,130.966033935547,2.0,31.3215160369873,138.19856262207,0.315861225128174,161.132247924805,397.356262207031,-0.324228346347809,0.702261567115784,299.330810546875,-16.7215118408203
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,-0.0341106355190277,0.0371119193732738,12.3265027999878,23.6561489105225,36.6291580200195,10.6616563796997,0.604933142662048,23.0109233856201,13.920069694519,0.138233885169029,0.986830174922943,0.930720031261444,73.6905212402344,0.0,20.216344833374,110.28092956543,0.332027405500412,111.582206726074,309.133148193359,-0.189252853393555,0.380738794803619,221.863128662109,-11.3296451568604
+InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,-0.0447696633636951,0.0439001508057117,28.1050987243652,56.7668647766113,136.657424926758,15.5316905975342,0.264376759529114,76.3112487792969,14.4907474517822,0.169619515538216,7.65475559234619,0.880801856517792,273.205108642578,3.0,31.3283081054688,213.45881652832,0.33342257142067,213.287445068359,563.893798828125,-0.369574725627899,0.738852739334106,426.746246337891,-28.6617660522461
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,-0.0732395276427269,0.0332950167357922,10.58371925354,33.8648796081543,34.4005470275879,14.9512424468994,0.406947672367096,23.7547931671143,9.5033140182495,0.393882721662521,0.158389642834663,0.92527049779892,66.6452255249023,3.0,12.8267583847046,108.219688415527,0.340445190668106,101.437606811523,294.122192382812,-0.228620633482933,0.442913711071014,209.657287597656,-23.2811603546143
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,-0.0576438680291176,0.0461596734821796,17.1391067504883,38.5423011779785,33.383960723877,14.7640695571899,0.410623252391815,47.9584083557129,4.46714019775391,0.115014210343361,0.282129257917404,0.870836675167084,104.48006439209,2.0,18.8319301605225,89.9109115600586,0.242151364684105,191.478637695312,323.342041015625,-0.22049605846405,0.690075159072876,281.389526367188,-21.4031944274902
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,-0.0517074652016163,0.0548552647233009,18.8418064117432,36.6023979187012,24.4792499542236,14.0764837265015,0.317749559879303,73.800178527832,13.1484098434448,0.227410063147545,3.24688982963562,0.785141170024872,93.5007553100586,3.0,19.8035163879395,71.2678909301758,0.207486420869827,200.946395874023,269.682006835938,-0.184942126274109,0.70640355348587,272.214294433594,-17.760591506958
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,-0.0492274425923824,0.0316160097718239,8.92954444885254,22.833215713501,17.1436214447021,12.7768630981445,0.495842397212982,54.6921424865723,21.6192951202393,0.358125895261765,1.75696194171906,0.806356608867645,62.6272735595703,2.0,16.7031364440918,60.6988334655762,0.214910745620728,161.039749145508,227.745269775391,-0.121500350534916,0.44385227560997,221.738586425781,-13.9036722183228
\ No newline at end of file
diff --git a/cv/data/csv/MOU_joelib.csv b/cv/data/csv/MOU_joelib.csv
index 664ae57..d2ef08b 100644
--- a/cv/data/csv/MOU_joelib.csv
+++ b/cv/data/csv/MOU_joelib.csv
@@ -1,402 +1,402 @@
-SMILES,SO2Groups,NumberOfAtoms,BasicGroups,KierShape2,GraphShapeCoefficient,GeometricalDiameter,AromaticOHGroups,KierShape3,HBD1,TopologicalDiameter,HBD2,AliphaticOHGroups,NumberOfHal,HeavyBonds,AcidicGroups,NumberOfBonds,NO2Groups,HydrophobicGroups,HBA1,ZagrebIndex1,MolarRefractivity,LogP,HeteroCycles,HBA2,MolecularWeight,GeometricalRadius,OSOGroups,AromaticBonds,RotatableBonds,PolarSurfaceArea,TopologicalRadius,KierShape1,FractionRotatableBonds
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,25.19,1.9249,0.0,0.0,83.496997833252,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.25
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,6.0,0.0,3.2,3.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,3.0,5.0,0.0,5.0,0.0,0.0,0.0,20.0,37.229,2.3836,0.0,0.0,231.293996810913,0.0,0.0,0.0,2.0,0.0,1.0,6.0,0.4
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0,16.0,0.0,4.03292181069959,6.0,0.0,0.0,1.76454293628809,2.0,7.0,2.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,3.0,90.0,60.9574,1.2375,2.0,4.0,202.155996322632,0.0,0.0,15.0,0.0,70.35,1.0,11.1111111111111,0.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,13.0,0.0,5.671875,7.0,0.0,0.0,3.0,0.0,8.0,0.0,0.0,0.0,13.0,0.0,13.0,0.0,0.0,2.0,58.0,53.447,2.4323,0.0,2.0,164.118995666504,0.0,0.0,6.0,4.0,18.46,1.0,11.0769230769231,0.307692307692308
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,1.0,5.0,0.0,5.0,0.0,0.0,2.0,22.0,24.936,0.9068,0.0,2.0,101.491997718811,0.0,0.0,0.0,1.0,20.31,1.0,6.0,0.2
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,10.0,0.0,4.0,5.0,0.0,0.0,2.28571428571429,2.0,6.0,1.0,1.0,0.0,10.0,0.0,10.0,0.0,0.0,4.0,44.0,37.5902,0.2599,1.0,4.0,130.085997581482,0.0,0.0,6.0,1.0,71.5,1.0,8.1,0.1
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,15.0,0.0,5.36507936507936,9.0,0.0,0.0,3.5,2.0,10.0,0.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,2.0,74.0,64.5148,2.4418,0.0,2.0,184.156995773315,0.0,0.0,12.0,2.0,52.04,1.0,11.484375,0.125
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,7.0,0.0,2.34375,3.0,0.0,0.0,1.18518518518519,0.0,4.0,0.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,1.0,30.0,24.0955,1.0921,1.0,2.0,92.0529975891113,0.0,0.0,5.0,1.0,30.21,1.0,5.14285714285714,0.142857142857143
-InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,0.0,20.0,0.0,8.44444444444444,11.0,0.0,0.0,5.05785123966942,2.0,12.0,2.0,0.0,0.0,21.0,0.0,21.0,0.0,0.0,6.0,96.0,72.1609,0.869100000000001,1.0,6.0,258.17199420929,0.0,0.0,6.0,5.0,80.32,1.0,16.3718820861678,0.238095238095238
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.0,19.0,0.0,9.03125,10.0,0.0,0.0,5.87755102040816,1.0,11.0,1.0,0.0,2.0,19.0,1.0,19.0,0.0,0.0,2.0,86.0,78.3026,-0.1265,0.0,3.0,287.06099319458,0.0,0.0,6.0,8.0,71.01,1.0,17.0526315789474,0.421052631578947
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,28.0,0.0,15.7889273356401,16.0,0.0,0.0,10.0535395597858,0.0,17.0,0.0,0.0,0.0,28.0,0.0,28.0,0.0,12.0,4.0,124.0,113.619,6.43300000000001,0.0,4.0,352.259990692139,0.0,0.0,6.0,16.0,52.6,1.0,26.0357142857143,0.571428571428571
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.0,0.0,1.44,1.0,0.0,0.0,0.64,0.0,2.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,0.0,20.0,18.708,1.2796,1.0,1.0,64.0429983139038,0.0,0.0,5.0,0.0,13.14,1.0,3.2,0.0
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,20.0,0.0,4.75,8.0,0.0,0.0,1.82082644628099,0.0,9.0,0.0,0.0,0.0,24.0,0.0,24.0,0.0,0.0,0.0,120.0,87.652,5.7372,0.0,0.0,240.219993591309,0.0,0.0,24.0,0.0,0.0,1.0,12.5347222222222,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,1.0,24.0,24.237,1.0816,1.0,1.0,74.0619983673096,0.0,0.0,6.0,0.0,12.89,1.0,4.16666666666667,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,9.0,0.0,2.72222222222222,4.0,0.0,0.0,1.70414201183432,1.0,5.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,0.0,1.0,42.0,40.3284,1.8856,0.0,1.0,110.094997406006,0.0,0.0,6.0,0.0,26.02,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.0,21.0,1.0,9.9039780521262,11.0,0.0,0.0,6.328125,1.0,12.0,1.0,0.0,1.0,22.0,0.0,22.0,0.0,0.0,1.0,98.0,90.2287,2.7778,0.0,1.0,281.656992912292,0.0,0.0,12.0,8.0,13.67,1.0,17.3553719008264,0.363636363636364
-InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,0.0,29.0,0.0,6.50892857142857,11.0,0.0,0.0,2.44421487603306,0.0,12.0,0.0,0.0,1.0,33.0,0.0,33.0,0.0,9.0,4.0,178.0,108.953,4.6076,0.0,4.0,387.712989807129,0.0,0.0,0.0,3.0,60.44,1.0,20.8778696051423,0.0909090909090909
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,9.0,0.0,3.2396694214876,4.0,0.0,0.0,8.0,1.0,5.0,1.0,1.0,0.0,8.0,0.0,8.0,0.0,0.0,2.0,38.0,37.3858,1.1823,0.0,2.0,116.074996948242,0.0,0.0,0.0,3.0,29.46,1.0,9.0,0.375
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,1.0,3.0,0.0,3.0,0.0,0.0,1.0,10.0,16.784,0.4241,0.0,1.0,75.4739980697632,0.0,0.0,0.0,1.0,17.07,1.0,4.0,0.333333333333333
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,7.0,0.0,1.85185185185185,2.0,0.0,0.0,2.66666666666667,0.0,3.0,0.0,0.0,5.0,6.0,0.0,6.0,0.0,0.0,0.0,30.0,35.784,3.1603,0.0,0.0,201.286994934082,0.0,0.0,0.0,1.0,0.0,1.0,7.0,0.166666666666667
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.0,24.0,0.0,10.2222222222222,13.0,0.0,0.0,6.68244575936884,3.0,14.0,3.0,2.0,1.0,25.0,0.0,25.0,0.0,0.0,6.0,116.0,97.4773,2.9532,1.0,6.0,347.721994400024,0.0,0.0,12.0,6.0,119.16,1.0,20.3136,0.24
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,2.0,3.0,1.0,1.0,0.0,4.0,0.0,4.0,0.0,0.0,3.0,16.0,19.9252,-0.1635,0.0,3.0,68.0349988937378,0.0,0.0,0.0,0.0,58.61,1.0,5.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,9.0,0.0,2.72222222222222,4.0,0.0,0.0,1.70414201183432,1.0,5.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,0.0,1.0,42.0,40.3284,1.8856,0.0,1.0,110.094997406006,0.0,0.0,6.0,0.0,26.02,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,0.0,44.0,0.0,15.48,24.0,0.0,0.0,7.84765625,0.0,25.0,0.0,0.0,2.0,48.0,0.0,48.0,0.0,20.0,3.0,236.0,186.725,10.4663,0.0,3.0,585.339984893799,0.0,0.0,6.0,14.0,29.54,1.0,35.3107638888889,0.291666666666667
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,12.0,0.0,3.80622837370242,6.0,0.0,0.0,1.8595041322314,0.0,7.0,0.0,0.0,0.0,13.0,0.0,13.0,0.0,1.0,2.0,60.0,46.56,2.3678,1.0,2.0,152.107995986938,0.0,0.0,6.0,2.0,18.46,1.0,8.59171597633136,0.153846153846154
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0,19.0,0.0,5.080078125,7.0,0.0,0.0,2.08601177003169,1.0,8.0,0.0,0.0,2.0,21.0,0.0,21.0,0.0,0.0,3.0,106.0,79.5614,3.5692,0.0,3.0,373.966993331909,0.0,0.0,12.0,0.0,60.16,1.0,13.9591836734694,0.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,10.0,0.0,3.40828402366864,5.0,0.0,0.0,1.99111111111111,2.0,6.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,3.0,46.0,41.8188,0.8596,0.0,3.0,128.089997291565,0.0,0.0,6.0,1.0,61.27,1.0,8.1,0.1
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,10.0,0.0,3.40828402366864,4.0,0.0,0.0,1.99111111111111,0.0,5.0,0.0,0.0,0.0,10.0,0.0,10.0,1.0,0.0,2.0,46.0,40.001,2.4264,0.0,0.0,130.081996917725,0.0,0.0,6.0,1.0,45.82,1.0,8.1,0.1
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,8.0,0.0,3.11111111111111,3.0,0.0,0.0,2.22222222222222,0.0,4.0,0.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,4.0,32.0,28.6335,1.0337,0.0,4.0,131.002998352051,0.0,0.0,0.0,3.0,54.57,1.0,8.0,0.428571428571429
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,2.0,11.0,0.0,3.6,5.0,0.0,0.0,3.78698224852071,1.0,6.0,2.0,0.0,0.0,11.0,1.0,11.0,0.0,3.0,3.0,52.0,39.7501,1.4497,0.0,4.0,166.136998176575,0.0,0.0,0.0,2.0,77.61,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,1.0,0.0,34.0,36.678,2.5287,0.0,0.0,96.0879974365234,0.0,0.0,0.0,1.0,0.0,1.0,6.125,0.125
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,22.0,0.0,2.33333333333333,5.0,0.0,0.0,0.478710002519526,0.0,6.0,0.0,0.0,12.0,26.0,0.0,26.0,0.0,0.0,0.0,172.0,97.546,6.223,0.0,0.0,545.545986175537,0.0,0.0,0.0,0.0,0.0,1.0,14.3520710059172,0.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,23.0,0.0,7.92,10.0,0.0,0.0,4.15879017013232,1.0,11.0,1.0,0.0,0.0,25.0,0.0,25.0,1.0,0.0,5.0,120.0,90.6437,3.8385,0.0,3.0,294.204993247986,0.0,0.0,12.0,3.0,87.28,1.0,17.8112,0.12
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,11.0,0.0,4.13265306122449,6.0,0.0,1.0,3.26530612244898,2.0,7.0,2.0,1.0,0.0,11.0,0.0,11.0,0.0,0.0,3.0,50.0,43.5046,2.0001,0.0,3.0,142.09299659729,0.0,0.0,6.0,1.0,52.82,1.0,9.09090909090909,0.0909090909090909
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.0,17.0,0.0,4.93827160493827,8.0,0.0,0.0,2.29072315558802,0.0,9.0,0.0,0.0,0.0,19.0,0.0,19.0,1.0,0.0,3.0,92.0,61.716,3.0257,3.0,3.0,222.138995170593,0.0,0.0,15.0,2.0,76.26,1.0,12.0554016620499,0.105263157894737
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,10.0,0.0,4.0,6.0,0.0,0.0,2.28571428571429,0.0,7.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,6.0,44.0,30.2964,-0.1574,1.0,6.0,136.069997787476,0.0,0.0,0.0,2.0,65.34,1.0,8.1,0.2
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,18.0,0.0,5.17479191438763,7.0,0.0,0.0,2.65927977839335,0.0,8.0,0.0,0.0,4.0,19.0,0.0,19.0,0.0,0.0,4.0,96.0,72.5092,3.4588,1.0,4.0,339.993993759155,0.0,0.0,0.0,3.0,62.68,1.0,14.409972299169,0.157894736842105
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,6.0,0.0,3.2,3.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,3.0,5.0,0.0,5.0,0.0,0.0,0.0,20.0,31.081,2.0714,0.0,0.0,142.391996383667,0.0,0.0,0.0,2.0,0.0,1.0,6.0,0.4
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,3.0,0.0,2.0,1.0,0.0,0.0,0.0,2.0,2.0,1.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,2.0,6.0,13.2471,-0.9205,0.0,2.0,40.0249996185303,0.0,0.0,0.0,0.0,38.05,1.0,3.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,12.0,0.0,3.39506172839506,4.0,0.0,1.0,1.5625,1.0,5.0,1.0,0.0,5.0,12.0,0.0,12.0,0.0,0.0,1.0,60.0,53.1568,4.6592,0.0,1.0,265.329993247986,0.0,0.0,6.0,0.0,20.23,1.0,10.0833333333333,0.0
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,10.0,0.0,5.76,6.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,3.0,3.0,38.0,41.774,1.1065,0.0,3.0,128.089997291565,0.0,0.0,0.0,4.0,32.67,1.0,10.0,0.444444444444444
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,23.0,0.0,8.90909090909091,8.0,0.0,0.0,5.5,0.0,9.0,0.0,0.0,3.0,23.0,0.0,23.0,2.0,2.0,5.0,112.0,81.883,5.1946,0.0,1.0,319.153991699219,0.0,0.0,6.0,8.0,94.88,1.0,21.0434782608696,0.347826086956522
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,3.0,0.0,3.0,0.0,0.0,0.0,12.0,21.347,1.9864,0.0,0.0,118.369997024536,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,12.0,0.0,6.50887573964497,6.0,0.0,0.0,5.32544378698225,0.0,7.0,0.0,0.0,1.0,11.0,0.0,11.0,0.0,0.0,3.0,48.0,62.97,3.0988,0.0,3.0,209.681999206543,0.0,0.0,0.0,6.0,60.63,1.0,12.0,0.545454545454545
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,2.0,3.0,1.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,3.0,10.0,15.3082,-0.5536,0.0,3.0,56.0239992141724,0.0,0.0,0.0,0.0,58.61,1.0,4.0,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,11.0,0.0,4.79289940828402,6.0,0.0,0.0,3.78698224852071,0.0,7.0,0.0,0.0,0.0,11.0,0.0,11.0,0.0,0.0,2.0,48.0,41.912,1.7497,0.0,2.0,140.096996307373,0.0,0.0,6.0,3.0,26.3,1.0,9.09090909090909,0.272727272727273
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,14.0,0.0,5.77777777777778,6.0,0.0,0.0,3.27272727272727,1.0,7.0,1.0,0.0,2.0,14.0,0.0,14.0,0.0,0.0,4.0,64.0,56.6374,2.2128,1.0,4.0,245.968996047974,0.0,0.0,0.0,5.0,51.38,1.0,12.0714285714286,0.357142857142857
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,11.0,0.0,5.625,6.0,0.0,0.0,7.90123456790123,1.0,7.0,2.0,1.0,0.0,10.0,1.0,10.0,0.0,0.0,4.0,44.0,38.6783,-1.0504,0.0,5.0,148.076996803284,0.0,0.0,0.0,4.0,75.96,1.0,11.0,0.4
-InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,0.0,21.0,0.0,6.24567474048443,8.0,0.0,0.0,2.8125,0.0,9.0,0.0,0.0,9.0,22.0,0.0,22.0,0.0,0.0,0.0,112.0,121.178,10.2161,0.0,0.0,863.267990112305,0.0,0.0,12.0,1.0,0.0,1.0,17.3553719008264,0.0454545454545455
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,8.0,0.0,7.0,6.0,0.0,0.0,7.2,0.0,7.0,0.0,0.0,2.0,7.0,0.0,7.0,0.0,0.0,2.0,26.0,33.344,1.4122,0.0,2.0,150.947996139526,0.0,0.0,0.0,5.0,18.46,1.0,8.0,0.714285714285714
-InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,0.0,18.0,0.0,8.22684310018904,8.0,0.0,0.0,4.56599286563615,3.0,9.0,3.0,2.0,0.0,18.0,0.0,18.0,1.0,0.0,6.0,82.0,71.1953,0.9507,0.0,4.0,238.137994766235,0.0,0.0,6.0,7.0,101.55,1.0,16.0555555555556,0.388888888888889
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.0,10.0,0.0,3.40828402366864,4.0,0.0,0.0,1.99111111111111,0.0,5.0,0.0,0.0,1.0,10.0,0.0,10.0,1.0,0.0,2.0,46.0,40.274,2.7714,0.0,0.0,153.523996353149,0.0,0.0,6.0,1.0,45.82,1.0,8.1,0.1
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,2.0,5.0,1.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,2.0,34.0,34.2521,0.9722,0.0,2.0,100.079998016357,0.0,0.0,6.0,1.0,38.05,1.0,6.125,0.125
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,11.0,0.0,8.1,7.0,0.0,0.0,6.4,0.0,8.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,4.0,3.0,40.0,47.184,2.57,0.0,3.0,140.10099697113,0.0,0.0,0.0,7.0,32.67,1.0,11.0,0.7
-InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.0,13.0,0.0,5.671875,8.0,0.0,0.0,4.1522491349481,3.0,9.0,3.0,2.0,0.0,13.0,0.0,13.0,0.0,0.0,4.0,58.0,51.7253,1.4822,0.0,4.0,168.110996246338,0.0,0.0,6.0,3.0,64.85,1.0,11.0769230769231,0.230769230769231
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,4.0,5.0,0.0,5.0,0.0,0.0,0.0,22.0,11.458,1.991,0.0,0.0,100.013996124268,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,9.0,0.0,3.2396694214876,5.0,0.0,1.0,2.0,1.0,6.0,1.0,0.0,0.0,9.0,0.0,9.0,0.0,0.0,2.0,40.0,34.6588,1.4008,0.0,2.0,116.074996948242,0.0,0.0,6.0,1.0,29.46,1.0,7.11111111111111,0.111111111111111
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,16.0,0.0,4.3491124260355,6.0,0.0,0.0,2.48828125,0.0,7.0,0.0,0.0,3.0,17.0,0.0,17.0,0.0,0.0,4.0,86.0,62.6032,3.1964,1.0,4.0,292.5299949646,0.0,0.0,6.0,2.0,62.68,1.0,12.4567474048443,0.117647058823529
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.0,25.0,1.0,7.935,8.0,0.0,0.0,3.70408163265306,3.0,9.0,3.0,2.0,0.0,27.0,0.0,27.0,0.0,0.0,6.0,134.0,87.1925,0.2374,3.0,6.0,326.198991775513,0.0,0.0,0.0,1.0,97.5,1.0,19.7530864197531,0.037037037037037
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,6.0,0.0,3.2,3.0,0.0,0.0,5.33333333333333,2.0,4.0,2.0,1.0,0.0,5.0,0.0,5.0,0.0,0.0,3.0,20.0,21.9815,0.5157,0.0,3.0,82.0379981994629,0.0,0.0,0.0,2.0,53.31,1.0,6.0,0.4
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,1.0,10.0,15.81,0.69598,0.0,1.0,50.0399990081787,0.0,0.0,0.0,0.0,23.79,1.0,4.0,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,4.0,5.0,0.0,5.0,0.0,0.0,0.0,22.0,30.988,2.5938,0.0,0.0,165.833995819092,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.2
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,2.0,3.0,2.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,2.0,10.0,18.1194,-0.6598,0.0,2.0,52.0359992980957,0.0,0.0,0.0,1.0,24.06,1.0,4.0,0.333333333333333
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.0,24.0,0.0,6.9575,9.0,0.0,2.0,3.02140309155767,2.0,10.0,2.0,0.0,0.0,27.0,0.0,27.0,0.0,0.0,4.0,134.0,87.9531,3.5601,1.0,4.0,304.215991973877,0.0,0.0,18.0,2.0,66.76,1.0,17.4156378600823,0.0740740740740741
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.0,10.0,0.0,4.0,5.0,0.0,0.0,2.28571428571429,2.0,6.0,1.0,1.0,0.0,10.0,0.0,10.0,0.0,0.0,3.0,44.0,39.7952,0.8649,0.0,3.0,128.089997291565,0.0,0.0,6.0,1.0,58.61,1.0,8.1,0.1
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.0,18.0,0.0,5.17479191438763,8.0,0.0,0.0,2.4,0.0,9.0,1.0,0.0,0.0,20.0,1.0,20.0,0.0,0.0,2.0,98.0,71.211,3.1085,0.0,3.0,226.169994354248,0.0,0.0,12.0,2.0,43.37,1.0,13.005,0.1
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0,10.0,0.0,2.93877551020408,4.0,0.0,0.0,1.75,1.0,5.0,0.0,0.0,3.0,10.0,0.0,10.0,0.0,0.0,1.0,48.0,45.8844,3.229,0.0,1.0,192.431995391846,0.0,0.0,6.0,0.0,26.02,1.0,8.1,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.0,0.0,2.93877551020408,4.0,0.0,0.0,1.75,1.0,5.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,1.0,48.0,45.0654,2.194,0.0,1.0,122.105997085571,0.0,0.0,6.0,0.0,26.02,1.0,8.1,0.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,14.0,0.0,4.24489795918367,5.0,0.0,0.0,2.02040816326531,0.0,6.0,0.0,0.0,5.0,14.0,0.0,14.0,1.0,0.0,2.0,70.0,60.314,5.385,0.0,0.0,295.33599281311,0.0,0.0,6.0,1.0,45.82,1.0,12.0714285714286,0.0714285714285714
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,25.642,2.5017,0.0,0.0,130.380996704102,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,12.0,0.0,5.61224489795918,6.0,0.0,0.0,3.515625,4.0,7.0,4.0,4.0,2.0,11.0,0.0,11.0,0.0,0.0,4.0,50.0,51.6152,-0.7802,0.0,4.0,295.869995117188,0.0,0.0,0.0,5.0,80.92,1.0,12.0,0.454545454545455
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.0,17.0,0.0,4.93827160493827,8.0,0.0,0.0,2.41975308641975,1.0,9.0,1.0,1.0,0.0,19.0,0.0,19.0,0.0,0.0,2.0,92.0,70.0818,3.8657,0.0,2.0,210.170994758606,0.0,0.0,12.0,1.0,32.59,1.0,12.0554016620499,0.0526315789473684
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,9.0,0.0,4.83950617283951,5.0,0.0,0.0,4.5,0.0,6.0,0.0,0.0,2.0,8.0,0.0,8.0,0.0,0.0,1.0,34.0,41.449,2.2576,0.0,1.0,158.970995903015,0.0,0.0,0.0,4.0,9.23,1.0,9.0,0.5
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0,17.0,0.0,5.32544378698225,8.0,0.0,1.0,2.56,5.0,9.0,5.0,3.0,0.0,18.0,0.0,18.0,0.0,0.0,8.0,88.0,50.5509,-2.9253,2.0,9.0,232.110995292664,0.0,0.0,6.0,2.0,144.71,1.0,13.4320987654321,0.111111111111111
-InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.0,16.0,0.0,5.10416666666667,8.0,0.0,2.0,2.83111111111111,4.0,9.0,2.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,4.0,82.0,64.0324,1.9292,0.0,4.0,204.143995285034,0.0,0.0,12.0,1.0,92.5,1.0,12.4567474048443,0.0588235294117647
-InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.0,16.0,0.0,7.35,10.0,0.0,0.0,5.77777777777778,2.0,11.0,2.0,1.0,0.0,16.0,0.0,16.0,0.0,0.0,4.0,72.0,62.5385,1.7947,0.0,4.0,206.135994911194,0.0,0.0,6.0,6.0,58.56,1.0,14.0625,0.375
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.0,16.0,0.0,5.55765595463138,9.0,0.0,0.0,3.49519890260631,3.0,10.0,0.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,4.0,80.0,66.1952,2.2255,0.0,4.0,202.151995658875,0.0,0.0,12.0,2.0,87.29,1.0,12.4567474048443,0.117647058823529
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,18.0,0.0,4.83555555555556,8.0,0.0,0.0,2.4,0.0,9.0,0.0,0.0,4.0,20.0,0.0,20.0,0.0,0.0,2.0,100.0,73.072,6.1982,1.0,2.0,317.94199180603,0.0,0.0,12.0,0.0,18.46,1.0,13.005,0.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.0,21.0,0.0,2.22222222222222,5.0,0.0,0.0,0.45,0.0,6.0,0.0,0.0,10.0,25.0,0.0,25.0,0.0,0.0,1.0,164.0,88.116,4.6182,0.0,1.0,490.638987541199,0.0,0.0,0.0,0.0,17.07,1.0,13.44,0.0
-InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,0.0,32.0,0.0,13.1852551984877,16.0,0.0,0.0,9.29156283374867,0.0,17.0,2.0,0.0,0.0,33.0,2.0,33.0,0.0,6.0,4.0,158.0,120.285,3.2238,0.0,6.0,408.279989242554,0.0,0.0,12.0,13.0,98.72,1.0,28.2387511478421,0.393939393939394
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,8.0,0.0,2.52,3.0,0.0,0.0,1.48760330578512,1.0,4.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,1.0,36.0,35.5914,1.5772,0.0,1.0,98.0839977264404,0.0,0.0,6.0,0.0,26.02,1.0,6.125,0.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.0,12.0,0.0,3.80622837370242,4.0,0.0,0.0,2.25,1.0,5.0,1.0,0.0,2.0,12.0,1.0,12.0,0.0,0.0,2.0,58.0,45.8914,0.9391,0.0,3.0,200.987995147705,0.0,0.0,6.0,1.0,66.15,1.0,10.0833333333333,0.0833333333333333
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,8.0,0.0,2.52,3.0,0.0,2.0,1.48760330578512,2.0,4.0,2.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,2.0,36.0,29.7716,1.0978,0.0,2.0,104.063997268677,0.0,0.0,6.0,0.0,40.46,1.0,6.125,0.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,11.0,0.0,3.6,4.0,0.0,0.0,2.21453287197232,2.0,5.0,0.0,0.0,0.0,11.0,0.0,11.0,1.0,0.0,4.0,52.0,44.0888,1.2824,0.0,2.0,146.084997177124,0.0,0.0,6.0,1.0,97.86,1.0,9.09090909090909,0.0909090909090909
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.0,11.0,1.0,4.79289940828402,6.0,0.0,0.0,3.78698224852071,4.0,7.0,4.0,1.0,0.0,11.0,0.0,11.0,0.0,0.0,4.0,48.0,43.5559,1.0959,0.0,4.0,142.096997261047,0.0,0.0,6.0,3.0,68.14,1.0,9.09090909090909,0.272727272727273
-InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,0.0,13.0,0.0,4.02216066481994,5.0,0.0,0.0,1.77514792899408,1.0,6.0,1.0,0.0,0.0,14.0,0.0,14.0,0.0,0.0,6.0,66.0,45.8817,0.4705,2.0,6.0,172.106997489929,0.0,0.0,10.0,2.0,87.13,1.0,9.55102040816327,0.142857142857143
-InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,25.0,0.0,8.34714003944773,13.0,0.0,0.0,4.46597462514418,0.0,14.0,1.0,0.0,0.0,27.0,1.0,27.0,1.0,0.0,5.0,132.0,88.459,1.4918,3.0,6.0,330.190992355347,0.0,0.0,16.0,4.0,133.98,1.0,19.7530864197531,0.148148148148148
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,6.0,0.0,3.2,3.0,0.0,0.0,3.0,1.0,4.0,1.0,0.0,0.0,5.0,0.0,5.0,0.0,1.0,2.0,20.0,25.1865,1.2465,0.0,2.0,78.0499982833862,0.0,0.0,0.0,1.0,32.59,1.0,6.0,0.2
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.0,12.0,0.0,4.88888888888889,5.0,0.0,0.0,2.77777777777778,2.0,6.0,2.0,1.0,0.0,12.0,0.0,12.0,0.0,0.0,3.0,54.0,47.0685,1.9687,0.0,3.0,154.103996276855,0.0,0.0,6.0,3.0,53.31,1.0,10.0833333333333,0.25
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.0,11.0,1.0,4.13265306122449,5.0,0.0,0.0,2.5,1.0,6.0,1.0,0.0,0.0,11.0,0.0,11.0,0.0,0.0,2.0,50.0,40.9559,0.5734,1.0,2.0,142.09299659729,0.0,0.0,0.0,2.0,30.74,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.0,11.0,0.0,4.13265306122449,5.0,0.0,0.0,2.5,2.0,6.0,2.0,0.0,0.0,11.0,0.0,11.0,0.0,0.0,3.0,50.0,49.4297,1.8992,1.0,3.0,156.168998718262,0.0,0.0,6.0,2.0,75.54,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,15.0,0.0,5.915,9.0,0.0,0.0,3.5,1.0,10.0,1.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,3.0,72.0,61.6217,3.8281,0.0,2.0,188.144995689392,0.0,0.0,12.0,3.0,41.46,1.0,11.484375,0.1875
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,9.0,0.0,2.72222222222222,4.0,0.0,0.0,1.70414201183432,2.0,5.0,0.0,0.0,1.0,9.0,0.0,9.0,0.0,0.0,2.0,42.0,40.2768,1.5044,0.0,2.0,135.532997131348,0.0,0.0,6.0,0.0,52.04,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,9.0,0.0,4.83950617283951,4.0,0.0,0.0,3.55555555555556,0.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,1.0,2.0,2.0,34.0,37.827,2.4902,0.0,0.0,118.070997238159,0.0,0.0,0.0,3.0,45.82,1.0,9.0,0.375
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,5.0,0.0,1.0,2.0,0.0,0.0,0.326530612244898,1.0,3.0,1.0,1.0,0.0,5.0,0.0,5.0,0.0,0.0,2.0,22.0,16.8258,-0.6225,1.0,2.0,68.0309982299805,0.0,0.0,0.0,1.0,32.76,1.0,3.2,0.2
-InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,0.0,29.0,0.0,10.5433884297521,12.0,0.0,0.0,6.03571428571429,1.0,13.0,1.0,1.0,0.0,31.0,0.0,31.0,0.0,7.0,5.0,150.0,110.8378,4.19550000000001,1.0,5.0,368.258990287781,0.0,0.0,0.0,7.0,72.83,1.0,23.6586888657648,0.225806451612903
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.0,12.0,0.0,3.39506172839506,4.0,0.0,0.0,1.5625,2.0,5.0,0.0,0.0,4.0,12.0,0.0,12.0,0.0,0.0,2.0,60.0,35.0988,1.4074,0.0,2.0,176.071994781494,0.0,0.0,6.0,0.0,52.04,1.0,10.0833333333333,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,13.0,0.0,4.48148148148148,5.0,0.0,0.0,2.72108843537415,0.0,6.0,0.0,0.0,0.0,13.0,0.0,13.0,2.0,0.0,4.0,62.0,48.823,2.8578,0.0,0.0,176.086996078491,0.0,0.0,6.0,2.0,91.64,1.0,11.0769230769231,0.153846153846154
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,25.011,1.7485,0.0,0.0,60.0549983978271,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.25
-InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,0.0,20.0,0.0,6.40582726326743,7.0,0.0,0.0,3.27662105889352,2.0,8.0,2.0,2.0,1.0,22.0,0.0,22.0,0.0,0.0,4.0,106.0,73.646,1.9686,1.0,4.0,275.629993438721,0.0,0.0,12.0,1.0,65.18,1.0,14.9173553719008,0.0454545454545455
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,6.0,0.0,1.63265306122449,2.0,0.0,0.0,0.979591836734694,1.0,3.0,1.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,1.0,26.0,23.3247,0.7181,1.0,1.0,76.0579986572266,0.0,0.0,5.0,0.0,28.68,1.0,4.16666666666667,0.0
-InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,0.0,17.0,1.0,6.80529300567108,7.0,0.0,0.0,3.48444444444444,1.0,8.0,0.0,0.0,0.0,18.0,0.0,18.0,0.0,1.0,2.0,82.0,65.2496,2.6283,1.0,2.0,214.158994674683,0.0,0.0,6.0,4.0,42.91,1.0,13.4320987654321,0.222222222222222
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,11.0,0.0,4.79289940828402,5.0,0.0,0.0,4.44444444444444,0.0,6.0,0.0,0.0,2.0,10.0,0.0,10.0,0.0,0.0,4.0,46.0,42.4985,2.6804,0.0,4.0,213.919996261597,0.0,0.0,0.0,4.0,54.57,1.0,11.0,0.4
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,10.0,0.0,3.40828402366864,5.0,0.0,0.0,1.99111111111111,1.0,6.0,1.0,1.0,1.0,10.0,0.0,10.0,0.0,0.0,3.0,46.0,45.1808,0.5437,1.0,3.0,246.966996192932,0.0,0.0,0.0,2.0,38.69,1.0,8.1,0.2
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.0,10.0,0.0,3.40828402366864,5.0,0.0,1.0,1.99111111111111,2.0,6.0,2.0,1.0,0.0,10.0,0.0,10.0,0.0,0.0,3.0,46.0,32.5656,-0.1623,1.0,4.0,136.061996459961,0.0,0.0,6.0,1.0,70.67,1.0,8.1,0.1
-InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,0.0,16.0,0.0,5.10416666666667,6.0,0.0,0.0,2.08,2.0,7.0,2.0,2.0,0.0,17.0,0.0,17.0,0.0,1.0,4.0,82.0,57.788,1.0897,1.0,4.0,204.143995285034,0.0,0.0,6.0,2.0,65.18,1.0,12.4567474048443,0.117647058823529
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.0,10.0,0.0,2.93877551020408,4.0,0.0,0.0,2.28571428571429,0.0,5.0,0.0,0.0,3.0,10.0,0.0,10.0,0.0,0.0,0.0,48.0,45.679,3.5133,0.0,0.0,190.435995101929,0.0,0.0,6.0,1.0,0.0,1.0,8.1,0.1
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,2.0,2.0,2.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,2.0,12.0,16.0295,0.5416,0.0,2.0,54.0279989242554,0.0,0.0,0.0,0.0,44.08,1.0,4.0,0.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,5.0,0.0,4.0,3.0,0.0,0.0,4.0,3.0,4.0,2.0,1.0,0.0,4.0,0.0,4.0,0.0,0.0,3.0,14.0,19.2759,-1.558,0.0,3.0,68.0349988937378,0.0,0.0,0.0,2.0,58.28,1.0,5.0,0.5
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,7.0,0.0,6.0,5.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,1.0,22.0,30.018,1.3176,0.0,1.0,88.0649976730347,0.0,0.0,0.0,2.0,17.07,1.0,7.0,0.333333333333333
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,19.0,0.0,2.68698347107438,5.0,0.0,0.0,0.757396449704142,0.0,6.0,0.0,0.0,6.0,23.0,0.0,23.0,0.0,1.0,1.0,134.0,77.575,4.4814,1.0,1.0,372.848990440369,0.0,0.0,0.0,0.0,12.53,1.0,11.6370510396975,0.0
-InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,0.0,18.0,0.0,6.43786982248521,9.0,0.0,0.0,3.75,0.0,10.0,0.0,0.0,4.0,19.0,0.0,19.0,0.0,0.0,0.0,90.0,80.632,6.1879,0.0,0.0,309.965991973877,0.0,0.0,12.0,2.0,0.0,1.0,14.409972299169,0.105263157894737
-InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,2.0,19.0,0.0,7.69526627218935,9.0,0.0,0.0,4.5,0.0,10.0,1.0,0.0,0.0,19.0,1.0,19.0,0.0,2.0,4.0,90.0,70.844,1.9416,0.0,5.0,266.212995529175,0.0,0.0,6.0,7.0,85.89,1.0,17.0526315789474,0.368421052631579
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.0,0.0,0.48,1.0,0.0,0.0,0.16,0.0,2.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,1.0,18.0,15.414,0.4051,1.0,1.0,52.0319986343384,0.0,0.0,0.0,0.0,12.53,1.0,2.25,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0,11.0,0.0,4.79289940828402,7.0,0.0,0.0,2.84444444444444,0.0,8.0,0.0,0.0,0.0,11.0,0.0,11.0,0.0,0.0,1.0,48.0,46.895,2.4237,0.0,1.0,136.108996391296,0.0,0.0,6.0,3.0,9.23,1.0,9.09090909090909,0.272727272727273
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,8.0,0.0,7.0,6.0,0.0,0.0,7.2,2.0,7.0,2.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,2.0,26.0,36.3994,0.4526,0.0,2.0,100.079998016357,0.0,0.0,0.0,5.0,24.06,1.0,8.0,0.714285714285714
-InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,0.0,42.0,0.0,8.86965927528394,12.0,0.0,4.0,2.84879474068663,8.0,13.0,8.0,4.0,0.0,49.0,0.0,49.0,0.0,0.0,12.0,270.0,137.6294,1.1088,0.0,12.0,552.317985534668,0.0,0.0,12.0,0.0,230.12,1.0,29.4052478134111,0.0
-InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,0.0,20.0,0.0,9.10650887573964,12.0,0.0,0.0,7.02551020408163,3.0,13.0,4.0,1.0,0.0,20.0,2.0,20.0,0.0,0.0,5.0,92.0,68.8831,-2.5259,0.0,7.0,266.147994041443,0.0,0.0,6.0,7.0,152.52,1.0,18.05,0.35
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0,21.0,0.0,7.51300728407908,9.0,0.0,0.0,3.85484830458061,1.0,10.0,1.0,1.0,2.0,22.0,0.0,22.0,0.0,0.0,3.0,106.0,82.5358,3.7924,0.0,3.0,311.078991889954,0.0,0.0,12.0,5.0,46.53,1.0,17.3553719008264,0.227272727272727
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,17.0,0.0,5.32544378698225,7.0,0.0,0.0,2.56,0.0,8.0,0.0,0.0,5.0,18.0,0.0,18.0,0.0,0.0,0.0,88.0,76.928,6.6206,0.0,0.0,321.396991729736,0.0,0.0,12.0,1.0,0.0,1.0,13.4320987654321,0.0555555555555556
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,3.0,1.0,0.222222222222222,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,12.0,11.2786,0.1326,1.0,0.0,38.0289993286133,0.0,0.0,0.0,0.0,16.61,1.0,1.33333333333333,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,1.0,3.0,0.0,3.0,0.0,0.0,0.0,10.0,20.667,1.7588,0.0,0.0,71.4859981536865,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,1.0,16.0,21.379,0.8126,0.0,1.0,87.4849977493286,0.0,0.0,0.0,1.0,17.07,1.0,5.0,0.25
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,1.0,3.0,34.0,28.9992,1.0916,1.0,3.0,104.067997932434,0.0,0.0,0.0,1.0,32.67,1.0,6.125,0.125
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,11.0,0.0,1.83673469387755,3.0,0.0,0.0,0.587695133149679,0.0,4.0,0.0,0.0,0.0,13.0,0.0,13.0,0.0,0.0,4.0,68.0,42.5706,0.622,3.0,4.0,177.128000259399,0.0,0.0,0.0,3.0,50.93,1.0,6.50887573964497,0.230769230769231
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,0.0,21.0,0.0,7.51300728407908,12.0,0.0,0.0,5.0,0.0,13.0,1.0,0.0,1.0,22.0,1.0,22.0,0.0,0.0,2.0,106.0,81.4495,3.0521,0.0,3.0,287.636992454529,0.0,0.0,12.0,5.0,49.36,1.0,17.3553719008264,0.227272727272727
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,6.0,16.05,1.3687,0.0,0.0,59.4749984741211,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,3.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,6.0,16.394,1.2451,0.0,0.0,59.4749984741211,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,3.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,6.0,19.468,1.4012,0.0,0.0,103.925998687744,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.0,17.0,0.0,6.25,8.0,0.0,1.0,3.72889417360285,3.0,9.0,3.0,1.0,0.0,18.0,0.0,18.0,0.0,0.0,4.0,84.0,60.1683,1.5889,1.0,6.0,222.138995170593,0.0,0.0,11.0,4.0,95.27,1.0,13.4320987654321,0.222222222222222
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,8.0,0.0,2.52,3.0,0.0,0.0,1.8,1.0,4.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,1.0,36.0,35.5914,1.5772,0.0,1.0,98.0839977264404,0.0,0.0,6.0,0.0,26.02,1.0,6.125,0.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,26.035,1.8525,0.0,0.0,106.938997268677,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.25
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,15.0,0.0,5.36507936507936,9.0,0.0,0.0,3.5,2.0,10.0,0.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,3.0,74.0,61.7828,2.6433,0.0,3.0,188.144995689392,0.0,0.0,12.0,2.0,61.27,1.0,11.484375,0.125
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,1.0,34.0,31.8295,1.4991,0.0,1.0,100.0759973526,0.0,0.0,6.0,1.0,17.07,1.0,6.125,0.125
-InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,0.0,18.0,0.0,3.55265306122449,5.0,0.0,0.0,1.03198065036281,0.0,6.0,0.0,0.0,8.0,19.0,0.0,19.0,0.0,0.0,0.0,108.0,83.9,5.3777,0.0,0.0,403.733989715576,0.0,0.0,0.0,2.0,0.0,1.0,14.409972299169,0.105263157894737
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.0,25.0,0.0,6.55785123966942,11.0,0.0,0.0,2.74934911242604,0.0,12.0,0.0,0.0,0.0,28.0,0.0,28.0,0.0,9.0,3.0,144.0,95.423,4.0633,0.0,3.0,312.238991737366,0.0,0.0,0.0,2.0,43.37,1.0,18.3673469387755,0.0714285714285714
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.0,11.0,0.0,4.13265306122449,5.0,0.0,1.0,2.84444444444444,2.0,6.0,2.0,0.0,0.0,11.0,0.0,11.0,0.0,1.0,4.0,50.0,44.9438,1.4234,1.0,4.0,160.156998634338,0.0,0.0,6.0,2.0,84.81,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,0.0,29.0,0.0,18.7438016528926,13.0,0.0,0.0,14.6049382716049,0.0,14.0,0.0,0.0,0.0,28.0,0.0,28.0,0.0,18.0,4.0,122.0,125.3805,8.7935,0.0,4.0,383.233991622925,0.0,0.0,0.0,21.0,54.57,1.0,29.0,0.75
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,10.0,0.0,5.76,6.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,3.0,2.0,38.0,40.611,1.7617,0.0,2.0,128.085996627808,0.0,0.0,0.0,5.0,26.3,1.0,10.0,0.555555555555556
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,17.0,0.0,2.77777777777778,4.0,0.0,0.0,0.871111111111111,0.0,5.0,0.0,0.0,7.0,18.0,0.0,18.0,0.0,2.0,0.0,108.0,78.604,5.5064,0.0,0.0,368.280990600586,0.0,0.0,0.0,0.0,0.0,1.0,13.4320987654321,0.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,18.0,0.0,3.17896274653031,5.0,0.0,0.0,0.998959417273673,0.0,6.0,0.0,0.0,8.0,20.0,0.0,20.0,0.0,0.0,0.0,114.0,81.216,5.6828,0.0,0.0,403.733989715576,0.0,0.0,0.0,0.0,0.0,1.0,13.005,0.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,13.0,0.0,3.29251700680272,5.0,0.0,0.0,1.33333333333333,1.0,6.0,1.0,0.0,0.0,15.0,0.0,15.0,0.0,0.0,0.0,72.0,55.8047,3.3211,1.0,0.0,158.138996124268,0.0,0.0,15.0,0.0,15.79,1.0,8.32,0.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.0,15.0,0.0,5.36507936507936,7.0,0.0,1.0,3.2256,1.0,8.0,1.0,0.0,1.0,16.0,0.0,16.0,0.0,0.0,1.0,74.0,62.3648,3.6364,0.0,1.0,207.594994544983,0.0,0.0,12.0,2.0,20.23,1.0,11.484375,0.125
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,10.0,0.0,3.40828402366864,5.0,0.0,0.0,1.99111111111111,1.0,6.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,2.0,46.0,42.1434,1.5858,0.0,2.0,126.093997001648,0.0,0.0,6.0,1.0,35.25,1.0,8.1,0.1
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0,7.0,0.0,4.16666666666667,4.0,0.0,0.0,3.84,0.0,5.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,3.0,24.0,27.993,0.0803,0.0,3.0,92.0569982528687,0.0,0.0,0.0,2.0,32.67,1.0,7.0,0.333333333333333
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.0,0.0,1.44,1.0,0.0,0.0,0.64,0.0,2.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,1.0,20.0,20.053,0.7968,1.0,1.0,64.0429983139038,0.0,0.0,0.0,0.0,9.23,1.0,3.2,0.0
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0,23.0,0.0,8.39273356401384,9.0,0.0,0.0,3.81944444444444,0.0,10.0,0.0,0.0,0.0,25.0,0.0,25.0,0.0,4.0,4.0,118.0,84.4714,3.9178,1.0,4.0,288.220993041992,0.0,0.0,12.0,5.0,40.62,1.0,17.8112,0.2
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,4.0,29.0,0.0,8.859375,11.0,0.0,0.0,5.43751795461074,1.0,12.0,3.0,0.0,0.0,31.0,2.0,31.0,0.0,0.0,7.0,158.0,103.2505,3.6541,0.0,9.0,420.338994026184,0.0,0.0,12.0,4.0,172.62,1.0,23.6586888657648,0.129032258064516
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0,13.0,0.0,5.0242214532872,6.0,0.0,0.0,3.32409972299169,2.0,7.0,1.0,0.0,0.0,13.0,0.0,13.0,0.0,0.0,6.0,60.0,45.3086,0.0689000000000001,1.0,6.0,172.106997489929,0.0,0.0,5.0,3.0,99.73,1.0,11.0769230769231,0.230769230769231
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.0,12.0,0.0,4.88888888888889,7.0,0.0,0.0,2.77777777777778,1.0,8.0,1.0,1.0,0.0,12.0,0.0,12.0,0.0,0.0,2.0,54.0,48.1508,1.9146,0.0,2.0,152.107995986938,0.0,0.0,6.0,3.0,29.46,1.0,10.0833333333333,0.25
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,16.0,0.0,7.35,10.0,0.0,0.0,5.26446280991736,3.0,11.0,3.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,4.0,72.0,64.9436,1.0488,0.0,4.0,202.151995658875,0.0,0.0,6.0,6.0,53.16,1.0,14.0625,0.375
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,24.0,0.0,12.3688888888889,15.0,0.0,0.0,7.42439737034332,0.0,16.0,0.0,0.0,0.0,25.0,0.0,25.0,0.0,3.0,5.0,110.0,92.762,3.7177,1.0,5.0,308.203991889954,0.0,0.0,6.0,13.0,46.15,1.0,20.3136,0.52
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.0,26.0,0.0,18.3673469387755,18.0,0.0,0.0,15.7526753864447,0.0,19.0,0.0,0.0,0.0,25.0,0.0,25.0,0.0,14.0,4.0,106.0,106.998,6.06600000000001,0.0,4.0,328.237991333008,0.0,0.0,0.0,19.0,52.6,1.0,26.0,0.76
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,16.0,0.0,5.10416666666667,8.0,0.0,0.0,2.83111111111111,2.0,9.0,0.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,2.0,82.0,70.1768,3.1348,0.0,2.0,196.167995452881,0.0,0.0,12.0,1.0,52.04,1.0,12.4567474048443,0.0588235294117647
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,7.0,0.0,4.16666666666667,4.0,0.0,0.0,3.84,0.0,5.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,2.0,24.0,26.83,0.7355,0.0,2.0,92.0529975891113,0.0,0.0,0.0,3.0,26.3,1.0,7.0,0.5
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,8.0,0.0,2.52,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,2.0,8.0,0.0,8.0,0.0,0.0,0.0,36.0,36.462,2.9934,0.0,0.0,142.971996307373,0.0,0.0,6.0,0.0,0.0,1.0,6.125,0.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,6.0,0.0,5.0,4.0,0.0,0.0,5.33333333333333,2.0,5.0,1.0,0.0,0.0,5.0,0.0,5.0,0.0,2.0,2.0,18.0,27.0981,0.2498,0.0,2.0,76.0579986572266,0.0,0.0,0.0,3.0,38.05,1.0,6.0,0.6
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,7.0,0.0,2.34375,3.0,0.0,0.0,1.18518518518519,1.0,4.0,1.0,1.0,0.0,7.0,0.0,7.0,0.0,0.0,1.0,30.0,24.6308,0.7719,1.0,2.0,92.0529975891113,0.0,0.0,5.0,1.0,33.37,1.0,5.14285714285714,0.142857142857143
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,10.0,1.0,7.11111111111111,5.0,0.0,0.0,5.53086419753086,4.0,6.0,4.0,3.0,0.0,9.0,0.0,9.0,0.0,0.0,3.0,36.0,38.9551,-3.1518,0.0,3.0,134.069996833801,0.0,0.0,0.0,6.0,65.13,1.0,10.0,0.666666666666667
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,7.0,0.0,6.0,5.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,2.0,6.0,0.0,6.0,0.0,0.0,1.0,22.0,32.259,1.4806,0.0,1.0,134.948996543884,0.0,0.0,0.0,4.0,9.23,1.0,7.0,0.666666666666667
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,24.0,0.0,6.02055164954029,8.0,0.0,1.0,2.33333333333333,1.0,9.0,1.0,0.0,0.0,28.0,0.0,28.0,0.0,0.0,5.0,142.0,85.5888,3.0064,3.0,6.0,312.19199180603,0.0,0.0,16.0,1.0,78.13,1.0,16.1938775510204,0.0357142857142857
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,10.0,0.0,3.40828402366864,5.0,0.0,0.0,2.28571428571429,0.0,6.0,0.0,0.0,1.0,10.0,0.0,10.0,1.0,0.0,2.0,46.0,40.274,2.7714,0.0,0.0,153.523996353149,0.0,0.0,6.0,1.0,45.82,1.0,8.1,0.1
-InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,19.0,1.0,5.78,7.0,0.0,0.0,2.49215792320173,2.0,8.0,2.0,2.0,0.0,21.0,0.0,21.0,0.0,0.0,4.0,102.0,68.174,1.6855,1.0,4.0,240.17699432373,0.0,0.0,12.0,2.0,65.18,1.0,13.9591836734694,0.0952380952380952
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,12.0,0.0,3.39506172839506,4.0,0.0,0.0,1.5625,2.0,5.0,0.0,0.0,0.0,13.0,0.0,13.0,0.0,0.0,2.0,62.0,52.7728,2.0042,0.0,2.0,148.123996734619,0.0,0.0,11.0,0.0,52.04,1.0,8.59171597633136,0.0
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.0,17.0,0.0,6.25,10.0,0.0,0.0,3.48444444444444,2.0,11.0,2.0,1.0,0.0,18.0,0.0,18.0,1.0,0.0,6.0,84.0,63.3815,2.7477,2.0,6.0,248.178997039795,0.0,0.0,10.0,4.0,144.71,1.0,13.4320987654321,0.222222222222222
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.0,19.0,2.0,7.1358024691358,9.0,0.0,0.0,5.12,4.0,10.0,4.0,2.0,0.0,20.0,0.0,20.0,0.0,0.0,6.0,94.0,59.5068,-1.8507,2.0,6.0,252.144994735718,0.0,0.0,0.0,4.0,108.2,1.0,15.39,0.2
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,14.0,0.0,5.77777777777778,8.0,0.0,0.0,3.96,2.0,9.0,1.0,1.0,0.0,14.0,0.0,14.0,0.0,0.0,4.0,64.0,57.4212,2.2754,0.0,4.0,180.121995925903,0.0,0.0,6.0,3.0,67.84,1.0,12.0714285714286,0.214285714285714
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,9.0,0.0,2.72222222222222,4.0,0.0,1.0,1.70414201183432,3.0,5.0,1.0,0.0,0.0,9.0,0.0,9.0,0.0,0.0,3.0,42.0,36.9316,0.5566,0.0,3.0,116.078997612,0.0,0.0,6.0,0.0,72.27,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,10.0,0.0,2.56,4.0,0.0,1.0,1.2409972299169,1.0,5.0,1.0,0.0,0.0,11.0,0.0,11.0,0.0,0.0,3.0,52.0,34.2298,1.1209,1.0,3.0,132.073996543884,0.0,0.0,6.0,0.0,38.69,1.0,6.69421487603306,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0,12.0,0.0,3.80622837370242,6.0,0.0,0.0,1.8595041322314,0.0,7.0,0.0,0.0,0.0,13.0,0.0,13.0,0.0,0.0,2.0,60.0,46.466,2.1438,1.0,2.0,152.107995986938,0.0,0.0,6.0,2.0,18.46,1.0,8.59171597633136,0.153846153846154
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0,12.0,0.0,4.296875,6.0,0.0,0.0,2.49307479224377,1.0,7.0,0.0,0.0,0.0,12.0,0.0,12.0,1.0,0.0,4.0,56.0,46.2284,1.7088,0.0,2.0,160.087996482849,0.0,0.0,6.0,2.0,81.07,1.0,10.0833333333333,0.166666666666667
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,11.0,0.0,3.1640625,5.0,0.0,0.0,1.6,1.0,6.0,0.0,0.0,0.0,12.0,0.0,12.0,0.0,0.0,1.0,56.0,48.3604,2.422,0.0,1.0,134.116996765137,0.0,0.0,11.0,0.0,26.02,1.0,7.63888888888889,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,9.0,0.0,2.31952662721893,4.0,0.0,0.0,0.996539792387543,0.0,5.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,1.0,46.0,35.135,1.7579,1.0,1.0,112.086997032166,0.0,0.0,6.0,1.0,12.53,1.0,5.76,0.1
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,6.0,11.305,1.0994,0.0,0.0,43.019998550415,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,16.0,0.0,4.3491124260355,5.0,0.0,1.0,3.25,1.0,6.0,1.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,1.0,84.0,70.2438,4.2956,0.0,1.0,196.163994789124,0.0,0.0,6.0,2.0,20.23,1.0,14.0625,0.125
-InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,0.0,26.0,0.0,6.25,10.0,0.0,0.0,2.29362880886427,0.0,11.0,0.0,0.0,0.0,31.0,0.0,31.0,0.0,0.0,2.0,158.0,101.685,5.2626,0.0,2.0,320.261991500854,0.0,0.0,23.0,0.0,34.14,1.0,16.9094693028096,0.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,9.0,0.0,6.125,5.0,0.0,0.0,4.5,1.0,6.0,1.0,1.0,0.0,8.0,0.0,8.0,0.0,6.0,1.0,32.0,40.3918,2.1951,0.0,1.0,112.086997032166,0.0,0.0,0.0,5.0,20.23,1.0,9.0,0.625
-InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,0.0,20.0,0.0,6.40582726326743,7.0,0.0,0.0,2.97890751757707,1.0,8.0,1.0,1.0,0.0,22.0,0.0,22.0,0.0,0.0,4.0,106.0,73.6922,1.5216,2.0,5.0,252.191994667053,0.0,0.0,11.0,2.0,62.77,1.0,14.9173553719008,0.0909090909090909
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,5.0,1.0,2.25,2.0,0.0,0.0,4.0,4.0,3.0,3.0,1.0,0.0,4.0,0.0,4.0,0.0,0.0,4.0,16.0,17.6786,-1.0575,0.0,4.0,70.0309991836548,0.0,0.0,0.0,1.0,82.13,1.0,5.0,0.25
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,16.0,0.0,5.10416666666667,9.0,0.0,0.0,2.83111111111111,0.0,10.0,0.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,4.0,84.0,56.912,1.2418,2.0,4.0,208.127994537354,0.0,0.0,6.0,6.0,43.52,1.0,11.1111111111111,0.333333333333333
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,6.0,0.0,3.2,3.0,0.0,0.0,3.0,1.0,4.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,3.0,20.0,22.6314,-0.6616,0.0,3.0,80.0459985733032,0.0,0.0,0.0,2.0,46.33,1.0,6.0,0.4
-InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,4.0,19.0,0.0,5.41311134235172,7.0,0.0,0.0,3.02958579881657,1.0,8.0,0.0,0.0,0.0,20.0,0.0,20.0,0.0,0.0,5.0,102.0,73.1364,3.4424,0.0,5.0,286.268997192383,0.0,0.0,11.0,3.0,111.06,1.0,15.39,0.15
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,19.0,0.0,6.18549346016647,9.0,0.0,0.0,3.98615916955017,0.0,10.0,0.0,0.0,5.0,20.0,0.0,20.0,0.0,0.0,0.0,98.0,85.037,6.4955,0.0,0.0,345.418991088867,0.0,0.0,12.0,3.0,0.0,1.0,15.39,0.15
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,3.0,0.0,3.0,0.0,0.0,0.0,12.0,20.846,1.9352,0.0,0.0,94.9279975891113,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,9.0,0.0,2.72222222222222,4.0,0.0,0.0,1.70414201183432,1.0,5.0,0.0,0.0,1.0,9.0,0.0,9.0,0.0,0.0,1.0,42.0,40.6014,2.2306,0.0,1.0,133.536996841431,0.0,0.0,6.0,0.0,26.02,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0,20.0,0.0,7.85204081632653,10.0,0.0,2.0,4.25,2.0,11.0,2.0,0.0,0.0,21.0,0.0,21.0,0.0,2.0,2.0,98.0,83.6096,4.8286,0.0,2.0,248.195993423462,0.0,0.0,12.0,4.0,40.46,1.0,16.3718820861678,0.19047619047619
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.0,10.0,0.0,4.7603305785124,6.0,0.0,0.0,3.11111111111111,2.0,7.0,1.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,2.0,42.0,42.3361,0.6924,0.0,2.0,124.101997375488,0.0,0.0,6.0,3.0,38.05,1.0,8.1,0.3
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,15.0,0.0,3.7856,6.0,0.0,0.0,1.55555555555556,2.0,7.0,2.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,2.0,84.0,58.4254,1.5341,2.0,3.0,188.148996353149,0.0,0.0,15.0,0.0,57.46,1.0,10.1730103806228,0.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,2.0,2.0,0.0,0.0,4.0,2.0,4.0,0.0,0.0,4.0,20.0,14.2216,0.428,0.0,4.0,96.0629997253418,0.0,0.0,0.0,0.0,82.98,1.0,5.0,0.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0,10.0,0.0,7.11111111111111,7.0,0.0,0.0,7.0,0.0,8.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,3.0,3.0,36.0,41.844,1.2506,0.0,3.0,128.089997291565,0.0,0.0,0.0,5.0,32.67,1.0,10.0,0.555555555555556
-InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,0.0,30.0,2.0,16.6077428780131,14.0,0.0,0.0,15.4623813002191,6.0,15.0,5.0,3.0,0.0,29.0,0.0,29.0,0.0,6.0,10.0,132.0,121.3542,2.536,0.0,10.0,388.257991790771,0.0,0.0,0.0,15.0,176.74,1.0,30.0,0.517241379310345
-InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,0.0,18.0,0.0,6.43786982248521,9.0,0.0,0.0,3.75,0.0,10.0,0.0,0.0,4.0,19.0,0.0,19.0,0.0,0.0,0.0,90.0,80.241,5.929,0.0,0.0,309.965991973877,0.0,0.0,12.0,3.0,0.0,1.0,14.409972299169,0.157894736842105
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,20.0,0.0,6.01171875,9.0,0.0,0.0,3.27662105889352,1.0,10.0,1.0,1.0,5.0,21.0,0.0,21.0,0.0,0.0,1.0,106.0,86.1928,5.5995,0.0,1.0,361.417990684509,0.0,0.0,12.0,3.0,20.23,1.0,16.3718820861678,0.142857142857143
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,10.0,2.0,4.7603305785124,5.0,0.0,0.0,4.48,2.0,6.0,2.0,0.0,0.0,9.0,0.0,9.0,1.0,0.0,7.0,40.0,33.5824,-0.1611,0.0,5.0,142.053997993469,0.0,0.0,0.0,4.0,114.37,1.0,10.0,0.444444444444444
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,14.0,0.0,5.77777777777778,7.0,0.0,0.0,3.27272727272727,1.0,8.0,1.0,0.0,2.0,14.0,0.0,14.0,0.0,0.0,4.0,64.0,56.9714,1.8219,1.0,4.0,245.968996047974,0.0,0.0,0.0,5.0,51.38,1.0,12.0714285714286,0.357142857142857
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.0,16.0,0.0,4.3491124260355,6.0,0.0,0.0,1.76454293628809,1.0,7.0,0.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,1.0,88.0,69.5304,3.3966,1.0,2.0,196.167995452881,0.0,0.0,15.0,1.0,30.95,1.0,11.1111111111111,0.0555555555555556
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.0,16.0,0.0,5.55765595463138,7.0,0.0,0.0,4.42361111111111,0.0,8.0,2.0,0.0,0.0,16.0,2.0,16.0,1.0,0.0,5.0,78.0,50.7175,1.6086,1.0,6.0,241.054996490479,0.0,0.0,5.0,5.0,145.87,1.0,14.0625,0.3125
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.0,28.0,0.0,9.87128177393186,13.0,0.0,1.0,5.3890306122449,2.0,14.0,3.0,1.0,1.0,30.0,1.0,30.0,0.0,0.0,6.0,146.0,100.4916,1.8128,1.0,7.0,385.673990249634,0.0,0.0,12.0,5.0,119.25,1.0,22.68,0.166666666666667
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.0,21.0,0.0,9.20918367346939,13.0,0.0,0.0,7.705112960761,0.0,14.0,0.0,0.0,1.0,21.0,0.0,21.0,0.0,0.0,4.0,98.0,86.1335,4.4678,0.0,4.0,311.680994033813,0.0,0.0,6.0,9.0,63.97,1.0,19.047619047619,0.428571428571429
-InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.0,19.0,0.0,5.78,7.0,0.0,0.0,2.7412254610351,1.0,8.0,1.0,0.0,0.0,21.0,0.0,21.0,1.0,0.0,7.0,102.0,67.8367,1.669,3.0,6.0,270.212997436523,0.0,0.0,15.0,3.0,143.4,1.0,13.9591836734694,0.142857142857143
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,0.0,34.0,36.533,2.3296,0.0,0.0,96.0879974365234,0.0,0.0,6.0,1.0,0.0,1.0,6.125,0.125
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,3.0,1.0,0.0,2.0,12.0,15.086,0.4161,0.0,0.0,58.015998840332,0.0,0.0,0.0,0.0,45.82,1.0,4.0,0.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.0,16.0,0.0,5.55765595463138,9.0,0.0,0.0,3.02972651605232,1.0,10.0,1.0,1.0,0.0,17.0,0.0,17.0,1.0,0.0,5.0,80.0,59.4188,3.0523,2.0,5.0,234.171997070312,0.0,0.0,10.0,3.0,132.68,1.0,12.4567474048443,0.176470588235294
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,2.0,3.0,1.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,2.0,10.0,17.8641,-0.5304,0.0,2.0,52.0359992980957,0.0,0.0,0.0,1.0,38.05,1.0,4.0,0.333333333333333
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,9.0,0.0,2.72222222222222,4.0,0.0,0.0,1.70414201183432,2.0,5.0,0.0,0.0,1.0,9.0,0.0,9.0,0.0,0.0,2.0,42.0,40.2768,1.5044,0.0,2.0,135.532997131348,0.0,0.0,6.0,0.0,52.04,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0,12.0,0.0,9.09090909090909,7.0,0.0,0.0,7.43801652892562,0.0,8.0,0.0,0.0,3.0,11.0,0.0,11.0,0.0,0.0,3.0,44.0,48.937,1.9937,0.0,3.0,226.42199420929,0.0,0.0,0.0,8.0,27.69,1.0,12.0,0.727272727272727
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.0,11.0,1.0,4.13265306122449,6.0,0.0,0.0,3.26530612244898,3.0,7.0,3.0,1.0,0.0,11.0,0.0,11.0,0.0,0.0,3.0,50.0,45.1572,1.8997,0.0,3.0,140.10099697113,0.0,0.0,6.0,2.0,56.11,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.0,17.0,0.0,6.80529300567108,9.0,0.0,0.0,4.0,1.0,10.0,0.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,4.0,82.0,68.0244,3.6928,0.0,4.0,214.16299533844,0.0,0.0,12.0,3.0,59.97,1.0,13.4320987654321,0.166666666666667
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,5.0,0.0,4.0,3.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,2.0,4.0,0.0,4.0,0.0,0.0,1.0,14.0,22.525,1.3956,0.0,1.0,110.926997184753,0.0,0.0,0.0,2.0,9.23,1.0,5.0,0.5
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,10.0,0.0,4.0,5.0,0.0,0.0,2.28571428571429,2.0,6.0,1.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,4.0,44.0,35.8906,-0.3149,1.0,4.0,130.085997581482,0.0,0.0,6.0,2.0,68.01,1.0,8.1,0.2
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,28.0,1.0,12.0,13.0,0.0,0.0,6.76,1.0,14.0,1.0,0.0,0.0,30.0,0.0,30.0,0.0,1.0,1.0,138.0,120.8397,4.579,0.0,1.0,342.291991233826,0.0,0.0,18.0,8.0,13.67,1.0,22.68,0.266666666666667
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,8.0,0.0,1.75,2.0,0.0,0.0,2.22222222222222,0.0,3.0,0.0,0.0,6.0,7.0,0.0,7.0,0.0,0.0,0.0,38.0,40.58,3.7268,0.0,0.0,236.739994049072,0.0,0.0,0.0,1.0,0.0,1.0,8.0,0.142857142857143
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.0,16.0,0.0,5.55765595463138,9.0,0.0,0.0,3.02972651605232,2.0,10.0,1.0,0.0,0.0,17.0,0.0,17.0,1.0,0.0,5.0,80.0,64.1821,2.5271,1.0,4.0,228.191997528076,0.0,0.0,11.0,3.0,125.0,1.0,12.4567474048443,0.176470588235294
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,16.0,0.0,5.10416666666667,8.0,0.0,0.0,2.83111111111111,4.0,9.0,0.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,4.0,82.0,69.5276,1.6824,0.0,4.0,200.159996032715,0.0,0.0,12.0,1.0,104.08,1.0,12.4567474048443,0.0588235294117647
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,3.0,0.0,3.0,0.0,0.0,0.0,12.0,24.421,2.1425,0.0,0.0,162.820997238159,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,11.0,0.0,4.13265306122449,4.0,0.0,0.0,2.21453287197232,0.0,5.0,0.0,0.0,0.0,11.0,0.0,11.0,1.0,0.0,3.0,50.0,41.816,2.1266,0.0,1.0,146.080996513367,0.0,0.0,6.0,2.0,55.05,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,9.0,0.0,3.2396694214876,4.0,0.0,0.0,1.70414201183432,1.0,5.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,0.0,2.0,40.0,37.4064,1.2774,0.0,2.0,114.082997322083,0.0,0.0,6.0,1.0,35.25,1.0,7.11111111111111,0.111111111111111
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.0,11.0,0.0,4.13265306122449,6.0,0.0,0.0,2.5,2.0,7.0,2.0,0.0,0.0,11.0,1.0,11.0,0.0,0.0,3.0,50.0,39.2691,-0.6643,0.0,4.0,144.088996887207,0.0,0.0,6.0,2.0,78.18,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,4.0,0.0,4.0,0.0,0.0,0.0,20.0,26.143,2.5529,0.0,0.0,153.822996139526,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,2.0,24.0,21.638,0.0332,1.0,2.0,80.0419979095459,0.0,0.0,0.0,0.0,18.46,1.0,4.16666666666667,0.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.0,13.0,0.0,5.671875,8.0,0.0,0.0,4.1522491349481,1.0,9.0,1.0,1.0,0.0,13.0,0.0,13.0,0.0,0.0,3.0,58.0,53.0088,2.6932,0.0,3.0,166.114995956421,0.0,0.0,6.0,3.0,41.82,1.0,11.0769230769231,0.230769230769231
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0,20.0,0.0,7.31985731272295,11.0,0.0,0.0,4.25,1.0,12.0,1.0,0.0,0.0,21.0,0.0,21.0,0.0,0.0,3.0,100.0,87.4687,3.2348,0.0,3.0,246.20799446106,0.0,0.0,12.0,4.0,30.33,1.0,16.3718820861678,0.19047619047619
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,6.0,0.0,5.0,4.0,0.0,0.0,5.33333333333333,2.0,5.0,2.0,2.0,0.0,5.0,0.0,5.0,0.0,0.0,4.0,18.0,22.2416,0.074,0.0,4.0,84.0339984893799,0.0,0.0,0.0,1.0,65.18,1.0,6.0,0.2
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0,18.0,0.0,4.83555555555556,6.0,0.0,2.0,1.98347107438017,2.0,7.0,2.0,0.0,0.0,20.0,0.0,20.0,0.0,0.0,4.0,100.0,63.0786,1.8732,0.0,4.0,232.149993896484,0.0,0.0,12.0,0.0,74.6,1.0,13.005,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,3.0,0.0,3.0,0.0,0.0,0.0,12.0,27.495,2.2986,0.0,0.0,207.271997451782,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0
-InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.0,22.0,0.0,5.81717451523546,10.0,0.0,0.0,2.4234693877551,0.0,11.0,0.0,0.0,0.0,26.0,0.0,26.0,0.0,0.0,0.0,128.0,96.4660000000001,6.2994,0.0,0.0,264.241992950439,0.0,0.0,26.0,0.0,0.0,1.0,14.3520710059172,0.0
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,15.0,0.0,3.7856,6.0,0.0,0.0,1.64571428571429,2.0,7.0,2.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,2.0,84.0,57.6404,1.6035,3.0,3.0,188.148996353149,0.0,0.0,15.0,0.0,56.94,1.0,10.1730103806228,0.0
-InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,0.0,23.0,0.0,9.474609375,10.0,0.0,2.0,6.09418282548476,2.0,11.0,2.0,0.0,0.0,24.0,0.0,24.0,0.0,2.0,5.0,112.0,86.3921,3.5796,1.0,5.0,296.192992210388,0.0,0.0,6.0,0.0,83.83,1.0,19.3263888888889,0.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,16.0,0.0,5.10416666666667,8.0,0.0,0.0,2.83111111111111,2.0,9.0,0.0,0.0,2.0,17.0,0.0,17.0,0.0,0.0,2.0,82.0,70.7228,3.8248,0.0,2.0,243.05199432373,0.0,0.0,12.0,1.0,52.04,1.0,12.4567474048443,0.0588235294117647
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.0,20.0,0.0,7.85204081632653,11.0,0.0,0.0,5.37890625,2.0,12.0,2.0,1.0,0.0,21.0,0.0,21.0,0.0,0.0,5.0,98.0,80.8015,3.1476,0.0,5.0,254.183994293213,0.0,0.0,6.0,3.0,74.05,1.0,16.3718820861678,0.142857142857143
-InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,2.0,21.0,0.0,7.05078125,9.0,0.0,0.0,4.48753462603878,2.0,10.0,2.0,0.0,1.0,22.0,1.0,22.0,0.0,0.0,5.0,108.0,73.9211,1.6368,1.0,7.0,319.660994529724,0.0,0.0,11.0,5.0,133.84,1.0,17.3553719008264,0.227272727272727
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,8.0,0.0,2.52,4.0,0.0,0.0,1.8,1.0,5.0,0.0,0.0,1.0,8.0,0.0,8.0,0.0,0.0,1.0,36.0,35.8644,1.9222,0.0,1.0,121.525997161865,0.0,0.0,6.0,0.0,26.02,1.0,6.125,0.0
-InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.0,16.0,0.0,5.55765595463138,9.0,0.0,0.0,3.49519890260631,2.0,10.0,2.0,0.0,0.0,17.0,0.0,17.0,1.0,0.0,4.0,80.0,53.1664,1.677,2.0,4.0,216.111995697021,0.0,0.0,10.0,3.0,124.63,1.0,12.4567474048443,0.176470588235294
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,7.0,0.0,4.16666666666667,4.0,0.0,0.0,3.84,1.0,5.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,1.0,3.0,24.0,27.2484,-0.2715,0.0,3.0,92.0569982528687,0.0,0.0,0.0,3.0,46.33,1.0,7.0,0.5
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.0,15.0,0.0,3.7856,6.0,0.0,0.0,1.64571428571429,3.0,7.0,3.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,1.0,84.0,60.7471,2.4371,2.0,1.0,186.152996063232,0.0,0.0,15.0,0.0,55.43,1.0,10.1730103806228,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,2.0,1.0,1.0,0.0,4.0,0.0,4.0,0.0,0.0,1.0,20.0,21.9718,0.7772,0.0,1.0,64.0429983139038,0.0,0.0,0.0,0.0,20.23,1.0,5.0,0.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,4.0,5.0,0.0,5.0,0.0,0.0,0.0,22.0,30.438,3.0682,0.0,0.0,165.833995819092,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,10.0,0.0,2.93877551020408,4.0,0.0,1.0,1.75,1.0,5.0,1.0,0.0,3.0,10.0,0.0,10.0,0.0,0.0,1.0,48.0,43.1368,3.3524,0.0,1.0,194.423995018005,0.0,0.0,6.0,0.0,20.23,1.0,8.1,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,9.0,0.0,3.2396694214876,4.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,9.0,0.0,9.0,1.0,0.0,2.0,40.0,35.264,2.118,0.0,0.0,118.070997238159,0.0,0.0,6.0,1.0,45.82,1.0,7.11111111111111,0.111111111111111
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,6.0,0.0,5.0,4.0,0.0,0.0,5.33333333333333,0.0,5.0,0.0,0.0,2.0,5.0,0.0,5.0,0.0,0.0,0.0,18.0,30.58,2.0202,0.0,0.0,118.949996948242,0.0,0.0,0.0,2.0,0.0,1.0,6.0,0.4
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.0,11.0,0.0,4.79289940828402,6.0,0.0,0.0,3.78698224852071,2.0,7.0,2.0,1.0,0.0,11.0,0.0,11.0,0.0,0.0,3.0,48.0,45.8025,1.9899,0.0,3.0,140.10099697113,0.0,0.0,6.0,2.0,44.62,1.0,9.09090909090909,0.181818181818182
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.0,19.0,0.0,8.3232,11.0,0.0,0.0,5.12,1.0,12.0,0.0,0.0,0.0,20.0,0.0,20.0,0.0,0.0,3.0,90.0,76.6129,3.139,0.0,3.0,238.180994033813,0.0,0.0,12.0,5.0,52.32,1.0,15.39,0.25
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.0,10.0,0.0,2.93877551020408,4.0,0.0,0.0,1.75,2.0,5.0,0.0,0.0,2.0,10.0,0.0,10.0,0.0,0.0,2.0,48.0,45.2868,2.1578,0.0,2.0,170.985996246338,0.0,0.0,6.0,0.0,52.04,1.0,8.1,0.0
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.0,14.0,1.0,5.77777777777778,8.0,0.0,0.0,3.96,2.0,9.0,2.0,1.0,0.0,14.0,0.0,14.0,1.0,0.0,6.0,64.0,55.1635,1.9203,1.0,5.0,208.157998085022,0.0,0.0,5.0,4.0,131.57,1.0,12.0714285714286,0.285714285714286
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,1.0,8.0,0.0,8.0,0.0,0.0,1.0,34.0,33.794,1.8204,1.0,1.0,121.525997161865,0.0,0.0,6.0,1.0,12.89,1.0,6.125,0.125
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.0,20.0,1.0,7.85204081632653,8.0,0.0,0.0,4.49632653061224,1.0,9.0,1.0,0.0,0.0,21.0,0.0,21.0,0.0,0.0,2.0,98.0,82.8967,1.5062,1.0,2.0,248.199994087219,0.0,0.0,12.0,6.0,26.56,1.0,16.3718820861678,0.285714285714286
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0,21.0,0.0,8.02222222222222,10.0,0.0,0.0,5.28979591836735,1.0,11.0,2.0,0.0,1.0,22.0,1.0,22.0,0.0,0.0,4.0,104.0,81.1542,1.7543,1.0,5.0,309.692995071411,0.0,0.0,12.0,4.0,106.47,1.0,17.3553719008264,0.181818181818182
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.0,15.0,0.0,7.30246913580247,7.0,0.0,0.0,5.58448753462604,0.0,8.0,0.0,0.0,2.0,14.0,0.0,14.0,0.0,0.0,3.0,64.0,69.754,4.2774,0.0,3.0,253.088995933533,0.0,0.0,0.0,6.0,45.61,1.0,15.0,0.428571428571429
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,6.0,0.0,1.63265306122449,2.0,0.0,0.0,0.979591836734694,3.0,3.0,3.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,2.0,26.0,18.7931,-0.7827,1.0,2.0,80.0499992370605,0.0,0.0,5.0,0.0,68.32,1.0,4.16666666666667,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,5.0,0.0,1.0,2.0,0.0,0.0,0.444444444444444,0.0,3.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,2.0,22.0,15.576,-0.0667,1.0,2.0,68.0309982299805,0.0,0.0,0.0,0.0,26.3,1.0,3.2,0.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,18.0,0.0,4.83555555555556,9.0,0.0,0.0,2.96296296296296,0.0,10.0,1.0,0.0,2.0,19.0,1.0,19.0,0.0,0.0,2.0,98.0,68.6375,2.2551,0.0,3.0,275.045992851257,0.0,0.0,6.0,4.0,49.36,1.0,14.409972299169,0.210526315789474
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0,13.0,0.0,5.0242214532872,7.0,0.0,2.0,3.7037037037037,2.0,8.0,3.0,0.0,0.0,13.0,1.0,13.0,0.0,0.0,3.0,60.0,44.4991,-0.1391,0.0,4.0,172.094995498657,0.0,0.0,6.0,2.0,80.59,1.0,11.0769230769231,0.153846153846154
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,11.0,0.0,3.1640625,5.0,0.0,0.0,1.6,0.0,6.0,0.0,0.0,0.0,12.0,0.0,12.0,0.0,0.0,2.0,56.0,40.398,1.5382,1.0,2.0,140.096996307373,0.0,0.0,6.0,0.0,26.3,1.0,7.63888888888889,0.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,17.0,0.0,11.1111111111111,9.0,0.0,0.0,9.67901234567901,0.0,10.0,0.0,0.0,0.0,16.0,0.0,16.0,0.0,6.0,4.0,68.0,70.1865,4.5446,0.0,4.0,239.10199546814,0.0,0.0,0.0,12.0,54.57,1.0,17.0,0.75
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,15.0,0.0,5.36507936507936,9.0,0.0,0.0,3.5,2.0,10.0,0.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,3.0,74.0,65.8318,3.0022,0.0,3.0,204.212997436523,0.0,0.0,12.0,2.0,77.34,1.0,11.484375,0.125
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,16.0,0.0,6.07438016528926,8.0,0.0,0.0,3.76923076923077,0.0,9.0,0.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,7.0,76.0,69.046,2.172,1.0,9.0,291.251001358032,0.0,0.0,5.0,6.0,158.02,1.0,14.0625,0.375
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0,15.0,0.0,3.7856,5.0,0.0,0.0,1.55555555555556,0.0,6.0,0.0,0.0,0.0,17.0,0.0,17.0,1.0,0.0,2.0,84.0,60.178,3.3698,0.0,0.0,190.136995315552,0.0,0.0,11.0,1.0,45.82,1.0,10.1730103806228,0.0588235294117647
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,8.0,0.0,2.52,3.0,0.0,2.0,1.8,2.0,4.0,2.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,4.0,36.0,25.3616,-0.1122,1.0,4.0,108.055997848511,0.0,0.0,6.0,0.0,66.24,1.0,6.125,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,6.0,1.0,1.63265306122449,2.0,0.0,0.0,0.979591836734694,2.0,3.0,2.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,3.0,26.0,23.9281,-0.3602,1.0,3.0,96.1140003204346,0.0,0.0,0.0,0.0,63.19,1.0,4.16666666666667,0.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,7.0,0.0,1.85185185185185,2.0,0.0,0.0,2.66666666666667,0.0,3.0,1.0,0.0,3.0,6.0,1.0,6.0,0.0,0.0,1.0,30.0,25.9835,0.1065,0.0,2.0,162.378995895386,0.0,0.0,0.0,1.0,40.13,1.0,7.0,0.166666666666667
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.0,18.0,0.0,4.83555555555556,7.0,0.0,0.0,1.98347107438017,1.0,8.0,0.0,0.0,0.0,20.0,0.0,20.0,0.0,0.0,3.0,100.0,68.8984,2.3526,0.0,3.0,226.169994354248,0.0,0.0,12.0,0.0,60.16,1.0,13.005,0.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,19.0,0.0,7.69526627218935,10.0,0.0,0.0,4.5,1.0,11.0,0.0,0.0,0.0,20.0,0.0,20.0,0.0,0.0,3.0,92.0,79.3284,3.4564,0.0,3.0,238.180994033813,0.0,0.0,12.0,4.0,44.48,1.0,15.39,0.2
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.0,0.0,2.93877551020408,4.0,0.0,0.0,1.75,1.0,5.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,1.0,48.0,45.0654,2.194,0.0,1.0,122.105997085571,0.0,0.0,6.0,0.0,26.02,1.0,8.1,0.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,2.0,28.0,0.0,10.3469387755102,15.0,0.0,0.0,6.49750096116878,2.0,16.0,3.0,0.0,0.0,30.0,1.0,30.0,0.0,0.0,8.0,144.0,100.5129,1.5463,1.0,9.0,384.287993431091,0.0,0.0,12.0,6.0,149.03,1.0,22.68,0.2
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,5.0,0.0,4.0,3.0,0.0,0.0,4.0,2.0,4.0,1.0,0.0,0.0,4.0,0.0,4.0,0.0,1.0,2.0,14.0,22.4811,-0.1403,0.0,2.0,64.0469989776611,0.0,0.0,0.0,2.0,38.05,1.0,5.0,0.5
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,4.0,52.0,0.0,18.0697278911565,26.0,0.0,0.0,10.5024005486968,4.0,27.0,3.0,0.0,0.0,57.0,2.0,57.0,0.0,0.0,14.0,282.0,193.9072,8.5472,0.0,16.0,710.563988685608,0.0,0.0,30.0,9.0,300.12,1.0,41.6288088642659,0.157894736842105
-InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,0.0,22.0,0.0,5.25,10.0,0.0,0.0,2.11111111111111,1.0,11.0,1.0,1.0,0.0,25.0,0.0,25.0,0.0,7.0,2.0,130.0,85.9458,3.6366,0.0,2.0,272.217992782593,0.0,0.0,0.0,0.0,37.3,1.0,15.5232,0.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,22.0,0.0,7.71349862258953,9.0,0.0,0.0,4.30839002267574,3.0,10.0,1.0,0.0,0.0,24.0,0.0,24.0,0.0,0.0,3.0,114.0,93.7375,3.7987,0.0,3.0,270.22999382019,0.0,0.0,12.0,2.0,75.89,1.0,16.84375,0.0833333333333333
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,12.0,0.0,3.39506172839506,4.0,0.0,0.0,1.5625,0.0,5.0,0.0,0.0,6.0,12.0,0.0,12.0,0.0,0.0,0.0,60.0,57.846,3.6444,0.0,0.0,284.783992767334,0.0,0.0,0.0,0.0,0.0,1.0,10.0833333333333,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,0.0,24.0,26.442,1.6866,0.0,0.0,72.0659980773926,0.0,0.0,6.0,0.0,0.0,1.0,4.16666666666667,0.0
-InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,0.0,21.0,0.0,6.62993572084481,6.0,0.0,0.0,3.6734693877551,0.0,7.0,0.0,0.0,0.0,21.0,0.0,21.0,3.0,0.0,6.0,108.0,81.082,4.8951,0.0,0.0,282.146993637085,0.0,0.0,6.0,4.0,137.46,1.0,19.047619047619,0.19047619047619
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,7.0,0.0,6.0,5.0,0.0,0.0,6.0,2.0,6.0,1.0,0.0,0.0,6.0,0.0,6.0,0.0,3.0,2.0,22.0,31.7151,0.6399,0.0,2.0,88.068998336792,0.0,0.0,0.0,4.0,38.05,1.0,7.0,0.666666666666667
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,2.0,3.0,0.0,3.0,0.0,0.0,0.0,10.0,27.588,1.7762,0.0,0.0,183.829998016357,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.333333333333333
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,25.284,2.1489,0.0,0.0,83.496997833252,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.0,14.0,0.0,7.3125,10.0,0.0,0.0,4.88888888888889,0.0,11.0,0.0,0.0,2.0,14.0,0.0,14.0,0.0,0.0,2.0,60.0,57.46,3.1124,0.0,2.0,223.013994216919,0.0,0.0,6.0,6.0,18.46,1.0,12.0714285714286,0.428571428571429
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0,13.0,0.0,4.02216066481994,6.0,0.0,0.0,1.92,1.0,7.0,1.0,1.0,0.0,14.0,0.0,14.0,0.0,0.0,3.0,66.0,47.7218,1.6347,1.0,3.0,168.106995582581,0.0,0.0,6.0,2.0,38.69,1.0,9.55102040816327,0.142857142857143
-InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,0.0,38.0,0.0,15.2908163265306,12.0,0.0,0.0,8.28341855368882,6.0,13.0,6.0,6.0,2.0,40.0,0.0,40.0,0.0,1.0,12.0,192.0,131.2098,-0.436299999999997,2.0,12.0,541.197987556458,0.0,0.0,6.0,4.0,191.13,1.0,32.51375,0.1
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0,13.0,0.0,4.48148148148148,6.0,0.0,0.0,2.26843100189036,1.0,7.0,0.0,0.0,0.0,14.0,0.0,14.0,0.0,0.0,1.0,64.0,56.2904,2.9358,0.0,1.0,158.138996124268,0.0,0.0,12.0,1.0,26.02,1.0,9.55102040816327,0.0714285714285714
-InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,0.0,22.0,0.0,9.98810939357907,14.0,0.0,0.0,6.20408163265306,0.0,15.0,0.0,0.0,0.0,23.0,0.0,23.0,0.0,6.0,3.0,104.0,92.2515,5.3212,1.0,3.0,296.261994361877,0.0,0.0,6.0,10.0,54.74,1.0,18.3402646502836,0.434782608695652
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,9.0,0.0,2.72222222222222,4.0,0.0,0.0,1.70414201183432,2.0,5.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,0.0,2.0,42.0,40.0038,1.1594,0.0,2.0,112.090997695923,0.0,0.0,6.0,0.0,52.04,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,0.0,26.0,0.0,5.32544378698225,7.0,0.0,0.0,1.87755102040816,5.0,8.0,5.0,5.0,0.0,29.0,0.0,29.0,0.0,3.0,6.0,162.0,92.821,-0.0698999999999971,0.0,6.0,336.213991165161,0.0,0.0,0.0,1.0,118.22,1.0,19.3222354340071,0.0344827586206897
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,10.0,0.0,2.93877551020408,4.0,0.0,0.0,1.38271604938272,0.0,5.0,0.0,0.0,0.0,11.0,0.0,11.0,0.0,0.0,0.0,50.0,43.948,2.8398,0.0,0.0,120.109996795654,0.0,0.0,11.0,0.0,0.0,1.0,6.69421487603306,0.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0,20.0,0.0,5.65289256198347,7.0,0.0,0.0,2.390625,0.0,8.0,0.0,0.0,0.0,22.0,0.0,22.0,1.0,0.0,4.0,110.0,73.308,3.2018,0.0,2.0,258.167993545532,0.0,0.0,12.0,1.0,79.96,1.0,14.9173553719008,0.0454545454545455
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,10.0,20.394,1.3584,0.0,0.0,48.0439987182617,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.333333333333333
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0,21.0,0.0,7.51300728407908,12.0,0.0,0.0,4.73338203067933,0.0,13.0,0.0,0.0,1.0,22.0,0.0,22.0,0.0,0.0,3.0,106.0,83.611,4.3374,0.0,3.0,287.636992454529,0.0,0.0,12.0,5.0,35.53,1.0,17.3553719008264,0.227272727272727
-InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,0.0,33.0,0.0,8.54222222222222,14.0,0.0,0.0,4.08163265306122,5.0,15.0,5.0,5.0,0.0,36.0,0.0,36.0,0.0,8.0,6.0,192.0,125.142,2.73910000000001,0.0,6.0,420.290988922119,0.0,0.0,0.0,5.0,118.22,1.0,26.0740740740741,0.138888888888889
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.0,14.0,0.0,4.24489795918367,7.0,0.0,0.0,2.34319526627219,2.0,8.0,2.0,0.0,0.0,15.0,0.0,15.0,1.0,0.0,3.0,72.0,51.0484,2.2471,2.0,3.0,206.161997795105,0.0,0.0,10.0,2.0,126.84,1.0,10.5155555555556,0.133333333333333
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.0,19.0,0.0,9.83364839319471,11.0,0.0,0.0,6.81656804733728,0.0,12.0,1.0,0.0,2.0,19.0,1.0,19.0,0.0,0.0,2.0,84.0,78.7265,2.0432,0.0,3.0,285.064992904663,0.0,0.0,6.0,9.0,43.37,1.0,17.0526315789474,0.473684210526316
-InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.0,16.0,0.0,6.66666666666667,8.0,0.0,0.0,4.42361111111111,1.0,9.0,1.0,1.0,0.0,16.0,0.0,16.0,1.0,0.0,5.0,74.0,61.8308,3.1246,0.0,3.0,212.119995117188,0.0,0.0,6.0,4.0,87.64,1.0,14.0625,0.25
-InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,0.0,16.0,0.0,5.55765595463138,7.0,0.0,0.0,4.42361111111111,1.0,8.0,1.0,1.0,2.0,16.0,0.0,16.0,0.0,0.0,2.0,78.0,68.5398,3.7098,0.0,2.0,245.04399394989,0.0,0.0,6.0,2.0,32.59,1.0,14.0625,0.125
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.0,16.0,0.0,6.07438016528926,9.0,0.0,0.0,3.76923076923077,3.0,10.0,2.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,4.0,78.0,61.6778,2.4918,1.0,4.0,202.155996322632,0.0,0.0,12.0,2.0,90.38,1.0,12.4567474048443,0.117647058823529
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,1.0,3.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,3.0,16.0,18.0144,-1.0517,0.0,3.0,68.0349988937378,0.0,0.0,0.0,1.0,46.33,1.0,5.0,0.25
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.0,10.0,0.0,7.11111111111111,7.0,0.0,0.0,7.0,1.0,8.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,4.0,2.0,36.0,45.5764,1.7623,0.0,2.0,124.101997375488,0.0,0.0,0.0,6.0,29.26,1.0,10.0,0.666666666666667
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,6.0,0.0,2.22222222222222,2.0,0.0,0.0,3.0,0.0,3.0,1.0,0.0,2.0,5.0,1.0,5.0,0.0,0.0,1.0,22.0,21.1875,-0.46,0.0,2.0,126.925996780396,0.0,0.0,0.0,1.0,40.13,1.0,6.0,0.2
-InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,0.0,59.0,1.0,21.3266183793572,20.0,0.0,1.0,10.9301123730545,7.0,21.0,7.0,4.0,0.0,63.0,0.0,63.0,0.0,4.0,15.0,314.0,212.296,3.79210000000001,3.0,15.0,764.488981246948,0.0,0.0,6.0,5.0,221.35,1.0,50.0065507684555,0.0793650793650794
-InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.0,16.0,0.0,4.03292181069959,6.0,0.0,0.0,1.67521367521368,2.0,7.0,2.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,2.0,90.0,63.1624,1.8425,2.0,3.0,200.159996032715,0.0,0.0,15.0,0.0,57.46,1.0,11.1111111111111,0.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,1.0,8.0,0.0,8.0,0.0,0.0,0.0,34.0,35.999,2.4254,0.0,0.0,119.529996871948,0.0,0.0,6.0,1.0,0.0,1.0,6.125,0.125
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,8.0,0.0,2.52,4.0,0.0,0.0,1.8,1.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,1.0,36.0,35.5914,1.5772,0.0,1.0,98.0839977264404,0.0,0.0,6.0,0.0,26.02,1.0,6.125,0.0
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.0,21.0,2.0,9.20918367346939,13.0,0.0,0.0,9.58579881656805,5.0,14.0,5.0,1.0,3.0,21.0,0.0,21.0,0.0,1.0,5.0,98.0,70.3366,1.5092,1.0,6.0,289.155993461609,0.0,0.0,5.0,9.0,113.04,1.0,19.047619047619,0.428571428571429
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,6.0,0.0,1.63265306122449,2.0,0.0,0.0,5.33333333333333,0.0,3.0,0.0,0.0,4.0,5.0,0.0,5.0,0.0,0.0,0.0,24.0,31.01,2.5954,0.0,0.0,165.833995819092,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.2
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,5.0,0.0,4.0,3.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,14.0,25.713,1.9777,0.0,0.0,106.938997268677,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.25
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,8.0,58.0,0.0,17.8752,26.0,0.0,2.0,10.52734375,6.0,27.0,8.0,0.0,0.0,63.0,4.0,63.0,0.0,0.0,18.0,326.0,199.1444,5.1616,0.0,22.0,852.645988464355,0.0,0.0,24.0,9.0,437.74,1.0,47.4784580498866,0.142857142857143
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,19.0,0.0,7.1358024691358,11.0,0.0,0.0,4.5,0.0,12.0,0.0,0.0,0.0,20.0,0.0,20.0,0.0,0.0,2.0,94.0,84.344,3.4094,0.0,2.0,232.200994491577,0.0,0.0,12.0,4.0,6.48,1.0,15.39,0.2
-InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.0,22.0,0.0,11.522633744856,14.0,0.0,1.0,9.03686087990488,2.0,15.0,2.0,1.0,0.0,22.0,0.0,22.0,0.0,4.0,4.0,98.0,90.8726,4.6299,0.0,4.0,278.201992988586,0.0,0.0,6.0,9.0,62.05,1.0,20.0454545454545,0.409090909090909
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,9.0,0.0,3.92,4.0,0.0,0.0,2.3801652892562,0.0,5.0,0.0,0.0,0.0,9.0,0.0,9.0,0.0,2.0,3.0,38.0,33.6162,1.4817,1.0,3.0,116.078997612,0.0,0.0,0.0,1.0,32.67,1.0,7.11111111111111,0.111111111111111
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,26.214,2.0289,0.0,0.0,130.380996704102,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.25
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0,13.0,0.0,4.48148148148148,7.0,0.0,0.0,2.47933884297521,1.0,8.0,0.0,0.0,0.0,14.0,0.0,14.0,0.0,0.0,1.0,64.0,56.2904,2.9358,0.0,1.0,158.138996124268,0.0,0.0,12.0,1.0,26.02,1.0,9.55102040816327,0.0714285714285714
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,10.0,0.0,9.0,8.0,0.0,0.0,9.14285714285714,2.0,9.0,2.0,0.0,0.0,9.0,0.0,9.0,0.0,4.0,2.0,34.0,45.8214,1.6808,0.0,2.0,124.101997375488,0.0,0.0,0.0,7.0,24.06,1.0,10.0,0.777777777777778
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,2.0,12.0,17.8744,-0.5783,0.0,2.0,52.0359992980957,0.0,0.0,0.0,0.0,29.26,1.0,4.0,0.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.0,17.0,0.0,5.76,9.0,0.0,0.0,3.48444444444444,2.0,10.0,0.0,0.0,2.0,18.0,0.0,18.0,0.0,0.0,2.0,86.0,74.5348,3.7486,0.0,2.0,255.062994003296,0.0,0.0,12.0,2.0,52.04,1.0,13.4320987654321,0.111111111111111
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,8.0,0.0,7.0,6.0,0.0,0.0,7.2,1.0,7.0,1.0,1.0,0.0,7.0,0.0,7.0,0.0,2.0,2.0,26.0,32.8128,0.7954,0.0,2.0,104.063997268677,0.0,0.0,0.0,5.0,29.46,1.0,8.0,0.714285714285714
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,6.0,0.0,1.63265306122449,2.0,0.0,0.0,5.33333333333333,0.0,3.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,1.0,24.0,26.762,1.4313,0.0,1.0,76.0539979934692,0.0,0.0,0.0,1.0,9.23,1.0,6.0,0.2
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,3.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,2.0,0.0,2.0,0.0,0.0,0.0,6.0,16.573,1.4215,0.0,0.0,82.9169979095459,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0
-InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,0.0,19.0,0.0,5.78,9.0,0.0,0.0,2.88,5.0,10.0,4.0,0.0,0.0,21.0,0.0,21.0,0.0,0.0,5.0,102.0,68.9132,0.4458,2.0,5.0,242.180995941162,0.0,0.0,16.0,1.0,131.08,1.0,13.9591836734694,0.0476190476190476
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.0,18.0,0.0,6.43786982248521,10.0,0.0,0.0,3.99583766909469,0.0,11.0,0.0,0.0,2.0,19.0,0.0,19.0,1.0,0.0,3.0,90.0,71.8,5.2171,0.0,1.0,277.041993141174,0.0,0.0,12.0,3.0,55.05,1.0,14.409972299169,0.157894736842105
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,6.0,0.0,3.2,3.0,0.0,0.0,5.33333333333333,2.0,4.0,2.0,1.0,0.0,5.0,0.0,5.0,0.0,0.0,3.0,20.0,21.6375,0.6393,0.0,3.0,82.0379981994629,0.0,0.0,0.0,2.0,53.31,1.0,6.0,0.4
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,16.0,0.0,4.3491124260355,6.0,0.0,0.0,2.48828125,0.0,7.0,0.0,0.0,3.0,17.0,0.0,17.0,0.0,0.0,4.0,86.0,62.8682,2.8514,1.0,4.0,292.5299949646,0.0,0.0,0.0,2.0,62.68,1.0,12.4567474048443,0.117647058823529
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,14.0,0.0,3.53875236294896,6.0,0.0,0.0,1.546875,2.0,7.0,2.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,2.0,78.0,52.9034,1.2951,3.0,3.0,176.137996673584,0.0,0.0,15.0,0.0,56.94,1.0,9.2421875,0.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,18.0,0.0,6.43786982248521,8.0,0.0,0.0,3.32179930795848,2.0,9.0,0.0,0.0,0.0,19.0,0.0,19.0,0.0,0.0,4.0,90.0,73.8068,2.5352,0.0,4.0,228.165994644165,0.0,0.0,12.0,3.0,70.5,1.0,14.409972299169,0.157894736842105
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,11.0,0.0,8.1,8.0,0.0,0.0,7.90123456790123,0.0,9.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,4.0,3.0,40.0,46.461,1.6407,0.0,3.0,140.10099697113,0.0,0.0,0.0,6.0,32.67,1.0,11.0,0.6
-InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,0.0,20.0,0.0,5.32525951557093,8.0,0.0,0.0,2.2032,0.0,9.0,0.0,0.0,0.0,23.0,0.0,23.0,0.0,0.0,4.0,114.0,68.1914,2.0892,2.0,4.0,252.187994003296,0.0,0.0,12.0,0.0,40.62,1.0,13.648393194707,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,8.0,0.0,2.52,4.0,0.0,2.0,1.8,2.0,5.0,2.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,2.0,36.0,29.7716,1.0978,0.0,2.0,104.063997268677,0.0,0.0,6.0,0.0,40.46,1.0,6.125,0.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0,11.0,0.0,3.1640625,4.0,0.0,0.0,1.45124716553288,1.0,5.0,0.0,0.0,0.0,12.0,0.0,12.0,0.0,0.0,1.0,56.0,48.3604,2.422,0.0,1.0,134.116996765137,0.0,0.0,11.0,0.0,26.02,1.0,7.63888888888889,0.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,18.0,0.0,2.86127547666009,5.0,0.0,0.0,0.855424370683894,0.0,6.0,0.0,0.0,6.0,21.0,0.0,21.0,0.0,1.0,0.0,120.0,78.054,5.2702,0.0,0.0,356.849990844727,0.0,0.0,0.0,0.0,0.0,1.0,11.7959183673469,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,5.0,0.0,4.0,3.0,0.0,0.0,4.0,1.0,4.0,1.0,1.0,0.0,4.0,0.0,4.0,0.0,0.0,2.0,14.0,17.8328,0.257,0.0,2.0,68.0309982299805,0.0,0.0,0.0,1.0,37.3,1.0,5.0,0.25
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.0,20.0,0.0,6.40582726326743,10.0,0.0,0.0,4.25,1.0,11.0,1.0,1.0,3.0,21.0,0.0,21.0,1.0,0.0,5.0,104.0,64.4168,3.9848,2.0,5.0,303.17699432373,0.0,0.0,10.0,4.0,132.68,1.0,16.3718820861678,0.19047619047619
-InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.0,13.0,0.0,5.671875,7.0,0.0,0.0,4.1522491349481,2.0,8.0,2.0,1.0,0.0,13.0,0.0,13.0,0.0,0.0,5.0,58.0,47.441,0.702799999999999,1.0,5.0,170.106996536255,0.0,0.0,6.0,3.0,74.58,1.0,11.0769230769231,0.230769230769231
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,50.0,0.0,27.5625,20.0,0.0,0.0,24.1229672532858,4.0,21.0,7.0,3.0,0.0,49.0,4.0,49.0,0.0,9.0,11.0,226.0,170.6585,-3.49139999999999,0.0,15.0,662.365983009338,0.0,0.0,0.0,31.0,301.45,1.0,50.0,0.63265306122449
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0,15.0,0.0,3.7856,6.0,0.0,0.0,1.64571428571429,3.0,7.0,3.0,0.0,0.0,17.0,0.0,17.0,0.0,0.0,1.0,84.0,60.7471,2.4371,2.0,1.0,186.152996063232,0.0,0.0,15.0,0.0,55.43,1.0,10.1730103806228,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,8.0,0.0,3.11111111111111,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,0.0,34.0,35.82,2.249,0.0,0.0,96.0879974365234,0.0,0.0,6.0,1.0,0.0,1.0,6.125,0.125
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,14.0,0.0,8.32,7.0,0.0,0.0,7.04,0.0,8.0,0.0,0.0,3.0,13.0,0.0,13.0,0.0,0.0,4.0,56.0,57.6225,2.8607,0.0,4.0,273.394994735718,0.0,0.0,0.0,9.0,54.57,1.0,14.0,0.692307692307692
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,4.0,0.0,1.33333333333333,1.0,0.0,0.0,0.0,2.0,2.0,2.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,2.0,12.0,22.3867,0.9134,0.0,2.0,70.0960006713867,0.0,0.0,0.0,0.0,62.65,1.0,4.0,0.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0,9.0,0.0,2.72222222222222,4.0,0.0,2.0,1.70414201183432,2.0,5.0,2.0,0.0,1.0,9.0,0.0,9.0,0.0,0.0,4.0,42.0,25.3196,0.0268999999999999,1.0,4.0,127.053997039795,0.0,0.0,6.0,0.0,66.24,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,0.0,33.0,0.0,9.14149821640904,11.0,0.0,0.0,3.8939967550027,1.0,12.0,1.0,1.0,0.0,36.0,0.0,36.0,0.0,4.0,9.0,188.0,113.7868,1.6927,2.0,9.0,432.254988670349,0.0,0.0,0.0,9.0,120.89,1.0,26.0740740740741,0.25
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,7.0,0.0,2.34375,3.0,0.0,0.0,1.18518518518519,0.0,4.0,0.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,3.0,30.0,24.3822,0.7015,1.0,3.0,92.0569982528687,0.0,0.0,0.0,1.0,32.67,1.0,5.14285714285714,0.142857142857143
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,10.0,0.0,5.76,6.0,0.0,0.0,5.53086419753086,1.0,7.0,1.0,0.0,0.0,9.0,1.0,9.0,0.0,0.0,2.0,38.0,42.1196,-1.51,0.0,3.0,150.137998580933,0.0,0.0,0.0,5.0,93.07,1.0,10.0,0.555555555555556
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,3.0,16.0,19.482,0.2294,0.0,3.0,68.0349988937378,0.0,0.0,0.0,1.0,32.67,1.0,5.0,0.25
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,8.0,0.0,2.52,3.0,0.0,1.0,1.8,2.0,4.0,2.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,4.0,36.0,30.9488,0.4709,1.0,4.0,124.123999595642,0.0,0.0,6.0,0.0,84.81,1.0,6.125,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,17.0,0.0,5.32544378698225,7.0,0.0,0.0,2.29072315558802,2.0,8.0,2.0,2.0,0.0,18.0,0.0,18.0,0.0,1.0,5.0,88.0,58.317,1.2522,1.0,5.0,220.142994880676,0.0,0.0,6.0,2.0,82.25,1.0,13.4320987654321,0.111111111111111
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.0,15.0,0.0,4.88842975206612,8.0,0.0,0.0,2.57142857142857,2.0,9.0,1.0,0.0,0.0,16.0,0.0,16.0,1.0,0.0,5.0,76.0,56.4481,2.1201,2.0,5.0,220.168997764587,0.0,0.0,10.0,3.0,138.14,1.0,11.484375,0.1875
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,7.0,0.0,4.16666666666667,4.0,0.0,0.0,3.84,2.0,5.0,2.0,2.0,0.0,6.0,0.0,6.0,0.0,0.0,3.0,24.0,27.3466,0.0787,0.0,3.0,94.0489978790283,0.0,0.0,0.0,2.0,52.82,1.0,7.0,0.333333333333333
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,19.0,0.0,7.1358024691358,8.0,0.0,0.0,4.23140495867769,0.0,9.0,0.0,0.0,4.0,19.0,0.0,19.0,0.0,0.0,4.0,92.0,78.0115,5.6015,0.0,4.0,356.89199256897,0.0,0.0,6.0,5.0,54.57,1.0,17.0526315789474,0.263157894736842
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,7.0,0.0,1.85185185185185,2.0,0.0,0.0,2.66666666666667,2.0,3.0,2.0,2.0,3.0,6.0,0.0,6.0,0.0,0.0,2.0,30.0,27.4046,1.5911,0.0,2.0,162.378995895386,0.0,0.0,0.0,1.0,40.46,1.0,7.0,0.166666666666667
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,9.0,0.0,2.72222222222222,4.0,0.0,0.0,1.70414201183432,1.0,5.0,0.0,0.0,1.0,9.0,0.0,9.0,0.0,0.0,1.0,42.0,40.6014,2.2306,0.0,1.0,133.536996841431,0.0,0.0,6.0,0.0,26.02,1.0,7.11111111111111,0.0
-InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,0.0,52.0,0.0,19.921875,29.0,0.0,0.0,10.3105799175154,0.0,30.0,0.0,0.0,4.0,57.0,0.0,57.0,0.0,4.0,6.0,274.0,214.172,9.41330000000001,0.0,6.0,738.283981323242,0.0,0.0,18.0,18.0,59.08,1.0,41.6288088642659,0.315789473684211
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,9.0,1.0,4.83950617283951,4.0,0.0,0.0,3.55555555555556,3.0,5.0,3.0,2.0,0.0,8.0,0.0,8.0,0.0,0.0,6.0,34.0,29.9423,-0.5451,0.0,6.0,126.05099773407,0.0,0.0,0.0,4.0,96.98,1.0,9.0,0.5
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.0,14.0,0.0,4.68,8.0,0.0,0.0,2.75,1.0,9.0,0.0,0.0,1.0,15.0,0.0,15.0,0.0,0.0,1.0,70.0,56.2484,3.0749,0.0,1.0,177.136995315552,0.0,0.0,12.0,1.0,26.02,1.0,10.5155555555556,0.0666666666666667
-InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,0.0,27.0,0.0,6.76801332778009,12.0,0.0,0.0,3.33615504566719,2.0,13.0,2.0,2.0,0.0,30.0,0.0,30.0,0.0,11.0,4.0,158.0,107.8758,4.9307,1.0,4.0,336.264991760254,0.0,0.0,0.0,2.0,65.18,1.0,20.28,0.0666666666666667
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.0,17.0,0.0,5.76,9.0,0.0,0.0,3.48444444444444,1.0,10.0,1.0,1.0,0.0,18.0,0.0,18.0,1.0,0.0,6.0,86.0,61.8308,2.8374,2.0,6.0,248.178997039795,0.0,0.0,10.0,3.0,145.57,1.0,13.4320987654321,0.166666666666667
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,8.0,0.0,5.14285714285714,5.0,0.0,0.0,7.2,2.0,6.0,2.0,1.0,0.0,7.0,0.0,7.0,0.0,4.0,2.0,28.0,34.4975,2.102,0.0,2.0,102.071997642517,0.0,0.0,0.0,4.0,44.08,1.0,8.0,0.571428571428571
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.0,44.0,1.0,14.6319444444444,19.0,0.0,0.0,6.43681025275899,2.0,20.0,2.0,0.0,0.0,49.0,0.0,49.0,0.0,1.0,9.0,242.0,159.4301,4.3232,3.0,9.0,568.367985725403,0.0,0.0,16.0,10.0,118.98,1.0,33.884214910454,0.204081632653061
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.0,14.0,0.0,4.68,8.0,0.0,0.0,2.5344,3.0,9.0,1.0,0.0,0.0,15.0,0.0,15.0,0.0,0.0,4.0,70.0,59.7725,1.6779,1.0,5.0,196.193998336792,0.0,0.0,11.0,2.0,105.2,1.0,10.5155555555556,0.133333333333333
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.0,0.0,0.222222222222222,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,1.0,12.0,10.819,0.0166,1.0,1.0,40.0209989547729,0.0,0.0,0.0,0.0,12.53,1.0,1.33333333333333,0.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,11.0,0.0,3.1640625,5.0,0.0,0.0,1.6,0.0,6.0,0.0,0.0,0.0,12.0,0.0,12.0,0.0,0.0,1.0,56.0,42.484,1.793,1.0,2.0,140.096996307373,0.0,0.0,11.0,0.0,30.21,1.0,7.63888888888889,0.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.0,9.0,0.0,3.92,5.0,0.0,0.0,2.3801652892562,2.0,6.0,1.0,0.0,0.0,9.0,0.0,9.0,0.0,0.0,2.0,38.0,37.4691,0.6499,0.0,2.0,112.090997695923,0.0,0.0,6.0,2.0,38.05,1.0,7.11111111111111,0.222222222222222
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,7.0,1.0,3.06122448979592,3.0,0.0,0.0,2.66666666666667,2.0,4.0,2.0,1.0,0.0,6.0,0.0,6.0,0.0,0.0,5.0,26.0,23.9135,0.0924,0.0,5.0,98.0409984588623,0.0,0.0,0.0,2.0,76.75,1.0,7.0,0.333333333333333
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,17.0,0.0,2.93877551020408,5.0,0.0,0.0,0.900890548692904,0.0,6.0,0.0,0.0,7.0,19.0,0.0,19.0,0.0,0.0,0.0,108.0,76.098,5.2415,0.0,0.0,368.280990600586,0.0,0.0,0.0,0.0,0.0,1.0,12.0554016620499,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,8.0,0.0,2.52,3.0,0.0,0.0,1.48760330578512,2.0,4.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,2.0,36.0,35.2668,0.851,0.0,2.0,100.079998016357,0.0,0.0,6.0,0.0,52.04,1.0,6.125,0.0
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.0,17.0,0.0,5.76,9.0,0.0,0.0,3.48444444444444,1.0,10.0,1.0,1.0,0.0,18.0,0.0,18.0,1.0,0.0,7.0,86.0,52.2612,0.8105,2.0,6.0,232.110995292664,0.0,0.0,5.0,3.0,124.22,1.0,13.4320987654321,0.166666666666667
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,12.0,0.0,3.39506172839506,5.0,0.0,0.0,1.70132325141777,1.0,6.0,1.0,0.0,0.0,13.0,0.0,13.0,1.0,0.0,3.0,62.0,44.9157,1.9943,1.0,1.0,158.095996856689,0.0,0.0,10.0,1.0,74.5,1.0,8.59171597633136,0.0769230769230769
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0,16.0,0.0,4.03292181069959,6.0,0.0,0.0,1.67521367521368,3.0,7.0,3.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,1.0,90.0,65.4841,2.7455,2.0,1.0,198.163995742798,0.0,0.0,15.0,0.0,55.43,1.0,11.1111111111111,0.0
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,13.0,1.0,6.45333333333333,5.0,0.0,0.0,8.33333333333333,1.0,6.0,4.0,0.0,0.0,12.0,3.0,12.0,0.0,0.0,3.0,54.0,34.7782,-6.879,0.0,6.0,182.066995620728,0.0,0.0,0.0,6.0,124.83,1.0,13.0,0.5
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,2.0,3.0,0.0,3.0,0.0,0.0,0.0,10.0,21.44,1.464,0.0,0.0,94.9279975891113,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.333333333333333
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.0,20.0,0.0,7.31985731272295,11.0,0.0,0.0,4.25,0.0,12.0,0.0,0.0,0.0,21.0,0.0,21.0,0.0,0.0,3.0,100.0,84.9705,3.0496,0.0,3.0,248.199994087219,0.0,0.0,12.0,4.0,23.55,1.0,16.3718820861678,0.19047619047619
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0,18.0,0.0,6.43786982248521,8.0,0.0,0.0,3.75,2.0,9.0,2.0,1.0,0.0,19.0,0.0,19.0,1.0,0.0,4.0,90.0,64.4645,3.3799,2.0,4.0,240.129994392395,0.0,0.0,10.0,4.0,116.18,1.0,14.409972299169,0.210526315789474
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,8.0,0.0,2.52,4.0,0.0,0.0,1.8,0.0,5.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,2.0,36.0,28.294,0.2506,0.0,2.0,104.063997268677,0.0,0.0,0.0,0.0,34.14,1.0,6.125,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0,17.0,0.0,8.16326530612245,7.0,0.0,0.0,6.47933884297521,4.0,8.0,4.0,2.0,0.0,17.0,0.0,17.0,0.0,0.0,6.0,76.0,61.798,1.789,0.0,6.0,224.130994796753,0.0,0.0,6.0,7.0,106.62,1.0,15.0588235294118,0.411764705882353
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.0,20.0,0.0,10.6875,9.0,0.0,0.0,9.5625,0.0,10.0,0.0,0.0,6.0,19.0,0.0,19.0,0.0,0.0,4.0,86.0,104.9895,5.6195,0.0,4.0,682.492992401123,0.0,0.0,0.0,12.0,54.57,1.0,20.0,0.631578947368421
-InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,2.0,21.0,0.0,6.62993572084481,9.0,0.0,0.0,3.85484830458061,0.0,10.0,1.0,0.0,0.0,22.0,1.0,22.0,0.0,0.0,4.0,110.0,78.7584,1.5041,1.0,7.0,294.22699546814,0.0,0.0,11.0,4.0,95.75,1.0,17.3553719008264,0.181818181818182
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,11.0,0.0,3.6,5.0,0.0,0.0,2.21453287197232,1.0,6.0,0.0,0.0,0.0,11.0,0.0,11.0,1.0,0.0,3.0,52.0,44.4134,2.0086,0.0,1.0,144.088996887207,0.0,0.0,6.0,1.0,71.84,1.0,9.09090909090909,0.0909090909090909
-InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.0,15.0,0.0,4.88842975206612,8.0,0.0,0.0,2.76543209876543,2.0,9.0,2.0,0.0,0.0,16.0,0.0,16.0,1.0,0.0,3.0,76.0,58.7824,2.6541,1.0,2.0,214.184997558594,0.0,0.0,11.0,2.0,113.7,1.0,11.484375,0.125
-InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,0.0,20.0,0.0,5.32525951557093,8.0,0.0,0.0,2.11764705882353,0.0,9.0,0.0,0.0,0.0,23.0,0.0,23.0,0.0,0.0,0.0,114.0,88.434,5.763,0.0,0.0,240.219993591309,0.0,0.0,21.0,0.0,0.0,1.0,13.648393194707,0.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,11.0,2.0,5.625,5.0,0.0,0.0,3.78698224852071,2.0,6.0,2.0,0.0,0.0,10.0,0.0,10.0,1.0,0.0,7.0,44.0,38.1994,0.229,0.0,5.0,154.064997673035,0.0,0.0,0.0,5.0,114.37,1.0,11.0,0.5
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,15.0,0.0,5.36507936507936,9.0,0.0,0.0,3.5,1.0,10.0,0.0,0.0,1.0,16.0,0.0,16.0,0.0,0.0,2.0,74.0,62.3804,3.7145,0.0,2.0,209.5909948349,0.0,0.0,12.0,2.0,35.25,1.0,11.484375,0.125
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,5.0,0.0,4.0,3.0,0.0,0.0,4.0,2.0,4.0,1.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,2.0,14.0,22.3871,-0.3643,0.0,2.0,64.0469989776611,0.0,0.0,0.0,2.0,38.05,1.0,5.0,0.5
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,1.0,3.0,1.0,1.0,1.0,3.0,0.0,3.0,0.0,0.0,1.0,10.0,20.8798,0.3736,0.0,1.0,119.924998283386,0.0,0.0,0.0,1.0,20.23,1.0,4.0,0.333333333333333
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,25.534,1.8013,0.0,0.0,83.496997833252,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.25
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,7.0,0.0,4.16666666666667,4.0,0.0,0.0,6.0,0.0,5.0,0.0,0.0,0.0,6.0,0.0,6.0,0.0,2.0,3.0,24.0,26.585,1.3404,0.0,1.0,94.0489978790283,0.0,0.0,0.0,3.0,38.66,1.0,7.0,0.5
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,9.0,0.0,3.92,3.0,0.0,0.0,2.0,2.0,4.0,2.0,2.0,2.0,8.0,0.0,8.0,0.0,0.0,2.0,36.0,44.1926,0.7472,0.0,2.0,251.860996246338,0.0,0.0,0.0,4.0,40.46,1.0,9.0,0.5
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,4.0,0.0,3.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,2.0,3.0,0.0,3.0,0.0,0.0,0.0,10.0,19.482,1.3824,0.0,0.0,94.9279975891113,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.0,24.0,0.0,8.13148283418554,11.0,0.0,0.0,5.25,0.0,12.0,1.0,0.0,4.0,25.0,1.0,25.0,1.0,0.0,4.0,124.0,76.809,3.946,0.0,3.0,354.602990150452,0.0,0.0,12.0,5.0,95.18,1.0,20.3136,0.2
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,12.0,0.0,3.39506172839506,4.0,0.0,0.0,1.5625,0.0,5.0,0.0,0.0,6.0,12.0,0.0,12.0,0.0,0.0,0.0,60.0,56.502,5.607,0.0,0.0,284.783992767334,0.0,0.0,6.0,0.0,0.0,1.0,10.0833333333333,0.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,13.0,0.0,4.02216066481994,5.0,0.0,0.0,1.77514792899408,0.0,6.0,0.0,0.0,5.0,13.0,0.0,13.0,0.0,0.0,1.0,64.0,58.044,4.9622,0.0,1.0,277.340992927551,0.0,0.0,6.0,1.0,9.23,1.0,11.0769230769231,0.0769230769230769
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,18.0,1.0,8.99173553719008,9.0,0.0,0.0,5.68047337278106,5.0,10.0,5.0,5.0,0.0,17.0,0.0,17.0,0.0,0.0,10.0,78.0,58.58,-2.8439,0.0,10.0,250.101994514465,0.0,0.0,0.0,8.0,163.25,1.0,18.0,0.470588235294118
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.0,14.0,0.0,3.53875236294896,6.0,0.0,0.0,1.546875,1.0,7.0,0.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,1.0,78.0,58.1324,3.1682,1.0,2.0,174.13799571991,0.0,0.0,15.0,0.0,39.16,1.0,9.2421875,0.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,14.0,0.0,5.77777777777778,8.0,0.0,0.0,3.59183673469388,2.0,9.0,2.0,0.0,0.0,15.0,0.0,15.0,0.0,0.0,2.0,66.0,60.1294,3.1256,0.0,2.0,172.14599609375,0.0,0.0,12.0,3.0,24.06,1.0,10.5155555555556,0.2
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.0,19.0,0.0,4.01388888888889,5.0,0.0,0.0,1.36979785969084,0.0,6.0,2.0,0.0,6.0,20.0,2.0,20.0,0.0,0.0,2.0,112.0,68.704,0.5641,0.0,4.0,384.812990188599,0.0,0.0,0.0,2.0,80.26,1.0,15.39,0.1
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,6.0,0.0,3.2,3.0,0.0,0.0,5.33333333333333,0.0,4.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,2.0,20.0,21.963,0.693,0.0,2.0,80.0419979095459,0.0,0.0,0.0,2.0,26.3,1.0,6.0,0.4
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,2.0,19.0,0.0,6.18549346016647,9.0,0.0,0.0,4.23140495867769,2.0,10.0,1.0,0.0,0.0,20.0,0.0,20.0,0.0,0.0,6.0,98.0,73.2131,2.5572,1.0,6.0,264.224996566772,0.0,0.0,12.0,3.0,106.35,1.0,15.39,0.15
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0,17.0,0.0,4.59183673469388,7.0,0.0,0.0,1.96,1.0,8.0,0.0,0.0,0.0,19.0,0.0,19.0,0.0,0.0,3.0,94.0,64.1614,2.0442,0.0,3.0,214.158994674683,0.0,0.0,12.0,0.0,60.16,1.0,12.0554016620499,0.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0,8.0,0.0,5.14285714285714,5.0,0.0,0.0,5.0,1.0,6.0,0.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,2.0,28.0,36.1544,0.5341,0.0,2.0,100.079998016357,0.0,0.0,0.0,4.0,29.26,1.0,8.0,0.571428571428571
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0,17.0,0.0,4.93827160493827,8.0,0.0,0.0,2.29072315558802,2.0,9.0,2.0,0.0,0.0,19.0,0.0,19.0,0.0,0.0,2.0,92.0,66.3554,2.0479,2.0,3.0,212.17099571228,0.0,0.0,16.0,1.0,57.46,1.0,12.0554016620499,0.0526315789473684
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.0,14.0,1.0,5.77777777777778,8.0,0.0,0.0,4.38781163434903,3.0,9.0,3.0,1.0,0.0,14.0,0.0,14.0,1.0,0.0,6.0,64.0,48.6152,1.1273,1.0,5.0,192.089996337891,0.0,0.0,5.0,4.0,127.43,1.0,12.0714285714286,0.285714285714286
-InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,0.0,23.0,0.0,10.0957336108221,12.0,0.0,1.0,5.78566732412886,2.0,13.0,1.0,0.0,0.0,24.0,4.0,24.0,0.0,1.0,6.0,110.0,84.717,2.4621,1.0,6.0,296.200993537903,0.0,0.0,11.0,9.0,100.99,1.0,19.3263888888889,0.375
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.0,7.0,0.0,1.85185185185185,2.0,0.0,0.0,0.96,0.0,3.0,0.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,2.0,32.0,24.6512,0.1765,1.0,2.0,90.0609979629517,0.0,0.0,0.0,0.0,20.31,1.0,5.14285714285714,0.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0,8.0,0.0,5.14285714285714,5.0,0.0,0.0,5.0,1.0,6.0,0.0,0.0,0.0,7.0,0.0,7.0,0.0,2.0,3.0,28.0,31.8654,0.1186,0.0,3.0,104.067997932434,0.0,0.0,0.0,4.0,46.33,1.0,8.0,0.571428571428571
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0,8.0,0.0,3.11111111111111,5.0,0.0,0.0,1.8,0.0,6.0,0.0,0.0,0.0,8.0,0.0,8.0,0.0,0.0,2.0,34.0,30.756,0.5878,1.0,2.0,104.063997268677,0.0,0.0,0.0,4.0,21.76,1.0,6.125,0.5
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,2.0,6.0,0.0,1.63265306122449,2.0,0.0,0.0,5.33333333333333,0.0,3.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,3.0,24.0,21.897,0.6732,0.0,3.0,104.085999488831,0.0,0.0,0.0,1.0,51.75,1.0,6.0,0.2
-InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,0.0,14.0,0.0,3.53875236294896,6.0,0.0,0.0,1.546875,3.0,7.0,3.0,0.0,0.0,16.0,0.0,16.0,0.0,0.0,1.0,78.0,56.0101,2.1287,2.0,1.0,174.141996383667,0.0,0.0,15.0,0.0,55.43,1.0,9.2421875,0.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,9.0,0.0,2.31952662721893,3.0,0.0,0.0,0.996539792387543,0.0,4.0,0.0,0.0,0.0,10.0,0.0,10.0,0.0,0.0,0.0,46.0,36.214,2.4328,1.0,1.0,112.086997032166,0.0,0.0,10.0,0.0,13.14,1.0,5.76,0.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,14.0,0.0,4.68,8.0,0.0,0.0,2.75,2.0,9.0,0.0,0.0,0.0,15.0,0.0,15.0,0.0,0.0,2.0,70.0,60.7028,2.518,0.0,2.0,172.14599609375,0.0,0.0,12.0,1.0,52.04,1.0,10.5155555555556,0.0666666666666667
\ No newline at end of file
+SMILES,MolarRefractivity,HeavyBonds,AromaticBonds,RotatableBonds,ZagrebIndex1,FractionRotatableBonds,LogP,HBD1,HeteroCycles,HBD2,KierShape1,KierShape2,TopologicalDiameter,NumberOfHal,HBA1,KierShape3,AliphaticOHGroups,HBA2,MolecularWeight,PolarSurfaceArea
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,25.19,4.0,0.0,1.0,16.0,0.25,1.9249,0.0,0.0,0.0,5.0,2.25,3.0,1.0,0.0,4.0,0.0,0.0,83.496997833252,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,37.229,5.0,0.0,2.0,20.0,0.4,2.3836,0.0,0.0,0.0,6.0,3.2,4.0,3.0,0.0,3.0,0.0,0.0,231.293996810913,0.0
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,60.9574,18.0,15.0,0.0,90.0,0.0,1.2375,2.0,2.0,2.0,11.1111111111111,4.03292181069959,7.0,0.0,3.0,1.76454293628809,0.0,4.0,202.155996322632,70.35
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,53.447,13.0,6.0,4.0,58.0,0.307692307692308,2.4323,0.0,0.0,0.0,11.0769230769231,5.671875,8.0,0.0,2.0,3.0,0.0,2.0,164.118995666504,18.46
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,24.936,5.0,0.0,1.0,22.0,0.2,0.9068,0.0,0.0,0.0,6.0,2.22222222222222,3.0,1.0,2.0,3.0,0.0,2.0,101.491997718811,20.31
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,37.5902,10.0,6.0,1.0,44.0,0.1,0.2599,2.0,1.0,1.0,8.1,4.0,6.0,0.0,4.0,2.28571428571429,1.0,4.0,130.085997581482,71.5
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,64.5148,16.0,12.0,2.0,74.0,0.125,2.4418,2.0,0.0,0.0,11.484375,5.36507936507936,10.0,0.0,2.0,3.5,0.0,2.0,184.156995773315,52.04
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,24.0955,7.0,5.0,1.0,30.0,0.142857142857143,1.0921,0.0,1.0,0.0,5.14285714285714,2.34375,4.0,0.0,1.0,1.18518518518519,0.0,2.0,92.0529975891113,30.21
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,72.1609,21.0,6.0,5.0,96.0,0.238095238095238,0.869100000000001,2.0,1.0,2.0,16.3718820861678,8.44444444444444,12.0,0.0,6.0,5.05785123966942,0.0,6.0,258.17199420929,80.32
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,78.3026,19.0,6.0,8.0,86.0,0.421052631578947,-0.1265,1.0,0.0,1.0,17.0526315789474,9.03125,11.0,2.0,2.0,5.87755102040816,0.0,3.0,287.06099319458,71.01
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,113.619,28.0,6.0,16.0,124.0,0.571428571428571,6.43300000000001,0.0,0.0,0.0,26.0357142857143,15.7889273356401,17.0,0.0,4.0,10.0535395597858,0.0,4.0,352.259990692139,52.6
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,18.708,5.0,5.0,0.0,20.0,0.0,1.2796,0.0,1.0,0.0,3.2,1.44,2.0,0.0,0.0,0.64,0.0,1.0,64.0429983139038,13.14
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,87.652,24.0,24.0,0.0,120.0,0.0,5.7372,0.0,0.0,0.0,12.5347222222222,4.75,9.0,0.0,0.0,1.82082644628099,0.0,0.0,240.219993591309,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,24.237,6.0,6.0,0.0,24.0,0.0,1.0816,0.0,1.0,0.0,4.16666666666667,2.22222222222222,3.0,0.0,1.0,1.33333333333333,0.0,1.0,74.0619983673096,12.89
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,40.3284,9.0,6.0,0.0,42.0,0.0,1.8856,1.0,0.0,0.0,7.11111111111111,2.72222222222222,5.0,0.0,1.0,1.70414201183432,0.0,1.0,110.094997406006,26.02
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,90.2287,22.0,12.0,8.0,98.0,0.363636363636364,2.7778,1.0,0.0,1.0,17.3553719008264,9.9039780521262,12.0,1.0,1.0,6.328125,0.0,1.0,281.656992912292,13.67
+InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,108.953,33.0,0.0,3.0,178.0,0.0909090909090909,4.6076,0.0,0.0,0.0,20.8778696051423,6.50892857142857,12.0,1.0,4.0,2.44421487603306,0.0,4.0,387.712989807129,60.44
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,37.3858,8.0,0.0,3.0,38.0,0.375,1.1823,1.0,0.0,1.0,9.0,3.2396694214876,5.0,0.0,2.0,8.0,1.0,2.0,116.074996948242,29.46
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,16.784,3.0,0.0,1.0,10.0,0.333333333333333,0.4241,0.0,0.0,0.0,4.0,3.0,3.0,1.0,1.0,4.0,0.0,1.0,75.4739980697632,17.07
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,35.784,6.0,0.0,1.0,30.0,0.166666666666667,3.1603,0.0,0.0,0.0,7.0,1.85185185185185,3.0,5.0,0.0,2.66666666666667,0.0,0.0,201.286994934082,0.0
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,97.4773,25.0,12.0,6.0,116.0,0.24,2.9532,3.0,1.0,3.0,20.3136,10.2222222222222,14.0,1.0,6.0,6.68244575936884,2.0,6.0,347.721994400024,119.16
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,19.9252,4.0,0.0,0.0,16.0,0.0,-0.1635,2.0,0.0,1.0,5.0,2.25,3.0,0.0,3.0,4.0,1.0,3.0,68.0349988937378,58.61
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,40.3284,9.0,6.0,0.0,42.0,0.0,1.8856,1.0,0.0,0.0,7.11111111111111,2.72222222222222,5.0,0.0,1.0,1.70414201183432,0.0,1.0,110.094997406006,26.02
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,186.725,48.0,6.0,14.0,236.0,0.291666666666667,10.4663,0.0,0.0,0.0,35.3107638888889,15.48,25.0,2.0,3.0,7.84765625,0.0,3.0,585.339984893799,29.54
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,46.56,13.0,6.0,2.0,60.0,0.153846153846154,2.3678,0.0,1.0,0.0,8.59171597633136,3.80622837370242,7.0,0.0,2.0,1.8595041322314,0.0,2.0,152.107995986938,18.46
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,79.5614,21.0,12.0,0.0,106.0,0.0,3.5692,1.0,0.0,0.0,13.9591836734694,5.080078125,8.0,2.0,3.0,2.08601177003169,0.0,3.0,373.966993331909,60.16
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,41.8188,10.0,6.0,1.0,46.0,0.1,0.8596,2.0,0.0,0.0,8.1,3.40828402366864,6.0,0.0,3.0,1.99111111111111,0.0,3.0,128.089997291565,61.27
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,40.001,10.0,6.0,1.0,46.0,0.1,2.4264,0.0,0.0,0.0,8.1,3.40828402366864,5.0,0.0,2.0,1.99111111111111,0.0,0.0,130.081996917725,45.82
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,28.6335,7.0,0.0,3.0,32.0,0.428571428571429,1.0337,0.0,0.0,0.0,8.0,3.11111111111111,4.0,0.0,4.0,2.22222222222222,0.0,4.0,131.002998352051,54.57
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,39.7501,11.0,0.0,2.0,52.0,0.181818181818182,1.4497,1.0,0.0,2.0,9.09090909090909,3.6,6.0,0.0,3.0,3.78698224852071,0.0,4.0,166.136998176575,77.61
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,36.678,8.0,0.0,1.0,34.0,0.125,2.5287,0.0,0.0,0.0,6.125,3.11111111111111,5.0,0.0,0.0,1.8,0.0,0.0,96.0879974365234,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,97.546,26.0,0.0,0.0,172.0,0.0,6.223,0.0,0.0,0.0,14.3520710059172,2.33333333333333,6.0,12.0,0.0,0.478710002519526,0.0,0.0,545.545986175537,0.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,90.6437,25.0,12.0,3.0,120.0,0.12,3.8385,1.0,0.0,1.0,17.8112,7.92,11.0,0.0,5.0,4.15879017013232,0.0,3.0,294.204993247986,87.28
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,43.5046,11.0,6.0,1.0,50.0,0.0909090909090909,2.0001,2.0,0.0,2.0,9.09090909090909,4.13265306122449,7.0,0.0,3.0,3.26530612244898,1.0,3.0,142.09299659729,52.82
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,61.716,19.0,15.0,2.0,92.0,0.105263157894737,3.0257,0.0,3.0,0.0,12.0554016620499,4.93827160493827,9.0,0.0,3.0,2.29072315558802,0.0,3.0,222.138995170593,76.26
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,30.2964,10.0,0.0,2.0,44.0,0.2,-0.1574,0.0,1.0,0.0,8.1,4.0,7.0,0.0,6.0,2.28571428571429,0.0,6.0,136.069997787476,65.34
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,72.5092,19.0,0.0,3.0,96.0,0.157894736842105,3.4588,0.0,1.0,0.0,14.409972299169,5.17479191438763,8.0,4.0,4.0,2.65927977839335,0.0,4.0,339.993993759155,62.68
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,31.081,5.0,0.0,2.0,20.0,0.4,2.0714,0.0,0.0,0.0,6.0,3.2,4.0,3.0,0.0,3.0,0.0,0.0,142.391996383667,0.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,13.2471,2.0,0.0,0.0,6.0,0.0,-0.9205,2.0,0.0,1.0,3.0,2.0,2.0,0.0,2.0,0.0,0.0,2.0,40.0249996185303,38.05
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,53.1568,12.0,6.0,0.0,60.0,0.0,4.6592,1.0,0.0,1.0,10.0833333333333,3.39506172839506,5.0,5.0,1.0,1.5625,0.0,1.0,265.329993247986,20.23
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,41.774,9.0,0.0,4.0,38.0,0.444444444444444,1.1065,0.0,0.0,0.0,10.0,5.76,7.0,0.0,3.0,7.0,0.0,3.0,128.089997291565,32.67
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,81.883,23.0,6.0,8.0,112.0,0.347826086956522,5.1946,0.0,0.0,0.0,21.0434782608696,8.90909090909091,9.0,3.0,5.0,5.5,0.0,1.0,319.153991699219,94.88
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,21.347,3.0,0.0,0.0,12.0,0.0,1.9864,0.0,0.0,0.0,4.0,1.33333333333333,2.0,3.0,0.0,0.0,0.0,0.0,118.369997024536,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,62.97,11.0,0.0,6.0,48.0,0.545454545454545,3.0988,0.0,0.0,0.0,12.0,6.50887573964497,7.0,1.0,3.0,5.32544378698225,0.0,3.0,209.681999206543,60.63
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,15.3082,3.0,0.0,0.0,10.0,0.0,-0.5536,2.0,0.0,1.0,4.0,3.0,3.0,0.0,3.0,4.0,1.0,3.0,56.0239992141724,58.61
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,41.912,11.0,6.0,3.0,48.0,0.272727272727273,1.7497,0.0,0.0,0.0,9.09090909090909,4.79289940828402,7.0,0.0,2.0,3.78698224852071,0.0,2.0,140.096996307373,26.3
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,56.6374,14.0,0.0,5.0,64.0,0.357142857142857,2.2128,1.0,1.0,1.0,12.0714285714286,5.77777777777778,7.0,2.0,4.0,3.27272727272727,0.0,4.0,245.968996047974,51.38
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,38.6783,10.0,0.0,4.0,44.0,0.4,-1.0504,1.0,0.0,2.0,11.0,5.625,7.0,0.0,4.0,7.90123456790123,1.0,5.0,148.076996803284,75.96
+InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,121.178,22.0,12.0,1.0,112.0,0.0454545454545455,10.2161,0.0,0.0,0.0,17.3553719008264,6.24567474048443,9.0,9.0,0.0,2.8125,0.0,0.0,863.267990112305,0.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,33.344,7.0,0.0,5.0,26.0,0.714285714285714,1.4122,0.0,0.0,0.0,8.0,7.0,7.0,2.0,2.0,7.2,0.0,2.0,150.947996139526,18.46
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,71.1953,18.0,6.0,7.0,82.0,0.388888888888889,0.9507,3.0,0.0,3.0,16.0555555555556,8.22684310018904,9.0,0.0,6.0,4.56599286563615,2.0,4.0,238.137994766235,101.55
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,40.274,10.0,6.0,1.0,46.0,0.1,2.7714,0.0,0.0,0.0,8.1,3.40828402366864,5.0,1.0,2.0,1.99111111111111,0.0,0.0,153.523996353149,45.82
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,34.2521,8.0,6.0,1.0,34.0,0.125,0.9722,2.0,0.0,1.0,6.125,3.11111111111111,5.0,0.0,2.0,1.8,0.0,2.0,100.079998016357,38.05
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,47.184,10.0,0.0,7.0,40.0,0.7,2.57,0.0,0.0,0.0,11.0,8.1,8.0,0.0,3.0,6.4,0.0,3.0,140.10099697113,32.67
+InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,51.7253,13.0,6.0,3.0,58.0,0.230769230769231,1.4822,3.0,0.0,3.0,11.0769230769231,5.671875,9.0,0.0,4.0,4.1522491349481,2.0,4.0,168.110996246338,64.85
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,11.458,5.0,0.0,0.0,22.0,0.0,1.991,0.0,0.0,0.0,6.0,2.22222222222222,3.0,4.0,0.0,3.0,0.0,0.0,100.013996124268,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,34.6588,9.0,6.0,1.0,40.0,0.111111111111111,1.4008,1.0,0.0,1.0,7.11111111111111,3.2396694214876,6.0,0.0,2.0,2.0,0.0,2.0,116.074996948242,29.46
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,62.6032,17.0,6.0,2.0,86.0,0.117647058823529,3.1964,0.0,1.0,0.0,12.4567474048443,4.3491124260355,7.0,3.0,4.0,2.48828125,0.0,4.0,292.5299949646,62.68
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,87.1925,27.0,0.0,1.0,134.0,0.037037037037037,0.2374,3.0,3.0,3.0,19.7530864197531,7.935,9.0,0.0,6.0,3.70408163265306,2.0,6.0,326.198991775513,97.5
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,21.9815,5.0,0.0,2.0,20.0,0.4,0.5157,2.0,0.0,2.0,6.0,3.2,4.0,0.0,3.0,5.33333333333333,1.0,3.0,82.0379981994629,53.31
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,15.81,3.0,0.0,0.0,10.0,0.0,0.69598,0.0,0.0,0.0,4.0,3.0,3.0,0.0,1.0,4.0,0.0,1.0,50.0399990081787,23.79
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,30.988,5.0,0.0,1.0,22.0,0.2,2.5938,0.0,0.0,0.0,6.0,2.22222222222222,3.0,4.0,0.0,3.0,0.0,0.0,165.833995819092,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,18.1194,3.0,0.0,1.0,10.0,0.333333333333333,-0.6598,2.0,0.0,2.0,4.0,3.0,3.0,0.0,2.0,4.0,0.0,2.0,52.0359992980957,24.06
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,87.9531,27.0,18.0,2.0,134.0,0.0740740740740741,3.5601,2.0,1.0,2.0,17.4156378600823,6.9575,10.0,0.0,4.0,3.02140309155767,0.0,4.0,304.215991973877,66.76
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,39.7952,10.0,6.0,1.0,44.0,0.1,0.8649,2.0,0.0,1.0,8.1,4.0,6.0,0.0,3.0,2.28571428571429,1.0,3.0,128.089997291565,58.61
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,71.211,20.0,12.0,2.0,98.0,0.1,3.1085,0.0,0.0,1.0,13.005,5.17479191438763,9.0,0.0,2.0,2.4,0.0,3.0,226.169994354248,43.37
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,45.8844,10.0,6.0,0.0,48.0,0.0,3.229,1.0,0.0,0.0,8.1,2.93877551020408,5.0,3.0,1.0,1.75,0.0,1.0,192.431995391846,26.02
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,45.0654,10.0,6.0,0.0,48.0,0.0,2.194,1.0,0.0,0.0,8.1,2.93877551020408,5.0,0.0,1.0,1.75,0.0,1.0,122.105997085571,26.02
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,60.314,14.0,6.0,1.0,70.0,0.0714285714285714,5.385,0.0,0.0,0.0,12.0714285714286,4.24489795918367,6.0,5.0,2.0,2.02040816326531,0.0,0.0,295.33599281311,45.82
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,25.642,4.0,0.0,0.0,16.0,0.0,2.5017,0.0,0.0,0.0,5.0,2.25,3.0,3.0,0.0,4.0,0.0,0.0,130.380996704102,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,51.6152,11.0,0.0,5.0,50.0,0.454545454545455,-0.7802,4.0,0.0,4.0,12.0,5.61224489795918,7.0,2.0,4.0,3.515625,4.0,4.0,295.869995117188,80.92
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,70.0818,19.0,12.0,1.0,92.0,0.0526315789473684,3.8657,1.0,0.0,1.0,12.0554016620499,4.93827160493827,9.0,0.0,2.0,2.41975308641975,1.0,2.0,210.170994758606,32.59
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,41.449,8.0,0.0,4.0,34.0,0.5,2.2576,0.0,0.0,0.0,9.0,4.83950617283951,6.0,2.0,1.0,4.5,0.0,1.0,158.970995903015,9.23
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,50.5509,18.0,6.0,2.0,88.0,0.111111111111111,-2.9253,5.0,2.0,5.0,13.4320987654321,5.32544378698225,9.0,0.0,8.0,2.56,3.0,9.0,232.110995292664,144.71
+InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,64.0324,17.0,12.0,1.0,82.0,0.0588235294117647,1.9292,4.0,0.0,2.0,12.4567474048443,5.10416666666667,9.0,0.0,4.0,2.83111111111111,0.0,4.0,204.143995285034,92.5
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,62.5385,16.0,6.0,6.0,72.0,0.375,1.7947,2.0,0.0,2.0,14.0625,7.35,11.0,0.0,4.0,5.77777777777778,1.0,4.0,206.135994911194,58.56
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,66.1952,17.0,12.0,2.0,80.0,0.117647058823529,2.2255,3.0,0.0,0.0,12.4567474048443,5.55765595463138,10.0,0.0,4.0,3.49519890260631,0.0,4.0,202.151995658875,87.29
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,73.072,20.0,12.0,0.0,100.0,0.0,6.1982,0.0,1.0,0.0,13.005,4.83555555555556,9.0,4.0,2.0,2.4,0.0,2.0,317.94199180603,18.46
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,88.116,25.0,0.0,0.0,164.0,0.0,4.6182,0.0,0.0,0.0,13.44,2.22222222222222,6.0,10.0,1.0,0.45,0.0,1.0,490.638987541199,17.07
+InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,120.285,33.0,12.0,13.0,158.0,0.393939393939394,3.2238,0.0,0.0,2.0,28.2387511478421,13.1852551984877,17.0,0.0,4.0,9.29156283374867,0.0,6.0,408.279989242554,98.72
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,35.5914,8.0,6.0,0.0,36.0,0.0,1.5772,1.0,0.0,0.0,6.125,2.52,4.0,0.0,1.0,1.48760330578512,0.0,1.0,98.0839977264404,26.02
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,45.8914,12.0,6.0,1.0,58.0,0.0833333333333333,0.9391,1.0,0.0,1.0,10.0833333333333,3.80622837370242,5.0,2.0,2.0,2.25,0.0,3.0,200.987995147705,66.15
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,29.7716,8.0,6.0,0.0,36.0,0.0,1.0978,2.0,0.0,2.0,6.125,2.52,4.0,0.0,2.0,1.48760330578512,0.0,2.0,104.063997268677,40.46
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,44.0888,11.0,6.0,1.0,52.0,0.0909090909090909,1.2824,2.0,0.0,0.0,9.09090909090909,3.6,5.0,0.0,4.0,2.21453287197232,0.0,2.0,146.084997177124,97.86
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,43.5559,11.0,6.0,3.0,48.0,0.272727272727273,1.0959,4.0,0.0,4.0,9.09090909090909,4.79289940828402,7.0,0.0,4.0,3.78698224852071,1.0,4.0,142.096997261047,68.14
+InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,45.8817,14.0,10.0,2.0,66.0,0.142857142857143,0.4705,1.0,2.0,1.0,9.55102040816327,4.02216066481994,6.0,0.0,6.0,1.77514792899408,0.0,6.0,172.106997489929,87.13
+InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,88.459,27.0,16.0,4.0,132.0,0.148148148148148,1.4918,0.0,3.0,1.0,19.7530864197531,8.34714003944773,14.0,0.0,5.0,4.46597462514418,0.0,6.0,330.190992355347,133.98
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,25.1865,5.0,0.0,1.0,20.0,0.2,1.2465,1.0,0.0,1.0,6.0,3.2,4.0,0.0,2.0,3.0,0.0,2.0,78.0499982833862,32.59
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,47.0685,12.0,6.0,3.0,54.0,0.25,1.9687,2.0,0.0,2.0,10.0833333333333,4.88888888888889,6.0,0.0,3.0,2.77777777777778,1.0,3.0,154.103996276855,53.31
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,40.9559,11.0,0.0,2.0,50.0,0.181818181818182,0.5734,1.0,1.0,1.0,9.09090909090909,4.13265306122449,6.0,0.0,2.0,2.5,0.0,2.0,142.09299659729,30.74
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,49.4297,11.0,6.0,2.0,50.0,0.181818181818182,1.8992,2.0,1.0,2.0,9.09090909090909,4.13265306122449,6.0,0.0,3.0,2.5,0.0,3.0,156.168998718262,75.54
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,61.6217,16.0,12.0,3.0,72.0,0.1875,3.8281,1.0,0.0,1.0,11.484375,5.915,10.0,0.0,3.0,3.5,0.0,2.0,188.144995689392,41.46
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,40.2768,9.0,6.0,0.0,42.0,0.0,1.5044,2.0,0.0,0.0,7.11111111111111,2.72222222222222,5.0,1.0,2.0,1.70414201183432,0.0,2.0,135.532997131348,52.04
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,37.827,8.0,0.0,3.0,34.0,0.375,2.4902,0.0,0.0,0.0,9.0,4.83950617283951,5.0,0.0,2.0,3.55555555555556,0.0,0.0,118.070997238159,45.82
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,16.8258,5.0,0.0,1.0,22.0,0.2,-0.6225,1.0,1.0,1.0,3.2,1.0,3.0,0.0,2.0,0.326530612244898,1.0,2.0,68.0309982299805,32.76
+InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,110.8378,31.0,0.0,7.0,150.0,0.225806451612903,4.19550000000001,1.0,1.0,1.0,23.6586888657648,10.5433884297521,13.0,0.0,5.0,6.03571428571429,1.0,5.0,368.258990287781,72.83
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,35.0988,12.0,6.0,0.0,60.0,0.0,1.4074,2.0,0.0,0.0,10.0833333333333,3.39506172839506,5.0,4.0,2.0,1.5625,0.0,2.0,176.071994781494,52.04
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,48.823,13.0,6.0,2.0,62.0,0.153846153846154,2.8578,0.0,0.0,0.0,11.0769230769231,4.48148148148148,6.0,0.0,4.0,2.72108843537415,0.0,0.0,176.086996078491,91.64
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,25.011,4.0,0.0,1.0,16.0,0.25,1.7485,0.0,0.0,0.0,5.0,2.25,3.0,0.0,0.0,4.0,0.0,0.0,60.0549983978271,0.0
+InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,73.646,22.0,12.0,1.0,106.0,0.0454545454545455,1.9686,2.0,1.0,2.0,14.9173553719008,6.40582726326743,8.0,1.0,4.0,3.27662105889352,2.0,4.0,275.629993438721,65.18
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,23.3247,6.0,5.0,0.0,26.0,0.0,0.7181,1.0,1.0,1.0,4.16666666666667,1.63265306122449,3.0,0.0,1.0,0.979591836734694,0.0,1.0,76.0579986572266,28.68
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,65.2496,18.0,6.0,4.0,82.0,0.222222222222222,2.6283,1.0,1.0,0.0,13.4320987654321,6.80529300567108,8.0,0.0,2.0,3.48444444444444,0.0,2.0,214.158994674683,42.91
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,42.4985,10.0,0.0,4.0,46.0,0.4,2.6804,0.0,0.0,0.0,11.0,4.79289940828402,6.0,2.0,4.0,4.44444444444444,0.0,4.0,213.919996261597,54.57
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,45.1808,10.0,0.0,2.0,46.0,0.2,0.5437,1.0,1.0,1.0,8.1,3.40828402366864,6.0,1.0,3.0,1.99111111111111,1.0,3.0,246.966996192932,38.69
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,32.5656,10.0,6.0,1.0,46.0,0.1,-0.1623,2.0,1.0,2.0,8.1,3.40828402366864,6.0,0.0,3.0,1.99111111111111,1.0,4.0,136.061996459961,70.67
+InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,57.788,17.0,6.0,2.0,82.0,0.117647058823529,1.0897,2.0,1.0,2.0,12.4567474048443,5.10416666666667,7.0,0.0,4.0,2.08,2.0,4.0,204.143995285034,65.18
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,45.679,10.0,6.0,1.0,48.0,0.1,3.5133,0.0,0.0,0.0,8.1,2.93877551020408,5.0,3.0,0.0,2.28571428571429,0.0,0.0,190.435995101929,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,16.0295,3.0,0.0,0.0,12.0,0.0,0.5416,2.0,0.0,2.0,4.0,1.33333333333333,2.0,0.0,2.0,0.0,1.0,2.0,54.0279989242554,44.08
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,19.2759,4.0,0.0,2.0,14.0,0.5,-1.558,3.0,0.0,2.0,5.0,4.0,4.0,0.0,3.0,4.0,1.0,3.0,68.0349988937378,58.28
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,30.018,6.0,0.0,2.0,22.0,0.333333333333333,1.3176,0.0,0.0,0.0,7.0,6.0,6.0,0.0,1.0,6.0,0.0,1.0,88.0649976730347,17.07
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,77.575,23.0,0.0,0.0,134.0,0.0,4.4814,0.0,1.0,0.0,11.6370510396975,2.68698347107438,6.0,6.0,1.0,0.757396449704142,0.0,1.0,372.848990440369,12.53
+InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,80.632,19.0,12.0,2.0,90.0,0.105263157894737,6.1879,0.0,0.0,0.0,14.409972299169,6.43786982248521,10.0,4.0,0.0,3.75,0.0,0.0,309.965991973877,0.0
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,70.844,19.0,6.0,7.0,90.0,0.368421052631579,1.9416,0.0,0.0,1.0,17.0526315789474,7.69526627218935,10.0,0.0,4.0,4.5,0.0,5.0,266.212995529175,85.89
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,15.414,4.0,0.0,0.0,18.0,0.0,0.4051,0.0,1.0,0.0,2.25,0.48,2.0,0.0,1.0,0.16,0.0,1.0,52.0319986343384,12.53
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,46.895,11.0,6.0,3.0,48.0,0.272727272727273,2.4237,0.0,0.0,0.0,9.09090909090909,4.79289940828402,8.0,0.0,1.0,2.84444444444444,0.0,1.0,136.108996391296,9.23
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,36.3994,7.0,0.0,5.0,26.0,0.714285714285714,0.4526,2.0,0.0,2.0,8.0,7.0,7.0,0.0,2.0,7.2,0.0,2.0,100.079998016357,24.06
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,137.6294,49.0,12.0,0.0,270.0,0.0,1.1088,8.0,0.0,8.0,29.4052478134111,8.86965927528394,13.0,0.0,12.0,2.84879474068663,4.0,12.0,552.317985534668,230.12
+InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,68.8831,20.0,6.0,7.0,92.0,0.35,-2.5259,3.0,0.0,4.0,18.05,9.10650887573964,13.0,0.0,5.0,7.02551020408163,1.0,7.0,266.147994041443,152.52
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,82.5358,22.0,12.0,5.0,106.0,0.227272727272727,3.7924,1.0,0.0,1.0,17.3553719008264,7.51300728407908,10.0,2.0,3.0,3.85484830458061,1.0,3.0,311.078991889954,46.53
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,76.928,18.0,12.0,1.0,88.0,0.0555555555555556,6.6206,0.0,0.0,0.0,13.4320987654321,5.32544378698225,8.0,5.0,0.0,2.56,0.0,0.0,321.396991729736,0.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,11.2786,3.0,0.0,0.0,12.0,0.0,0.1326,1.0,1.0,0.0,1.33333333333333,0.222222222222222,1.0,0.0,0.0,0.0,0.0,0.0,38.0289993286133,16.61
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,20.667,3.0,0.0,0.0,10.0,0.0,1.7588,0.0,0.0,0.0,4.0,3.0,3.0,1.0,0.0,4.0,0.0,0.0,71.4859981536865,0.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,21.379,4.0,0.0,1.0,16.0,0.25,0.8126,0.0,0.0,0.0,5.0,2.25,3.0,1.0,1.0,4.0,0.0,1.0,87.4849977493286,17.07
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,28.9992,8.0,0.0,1.0,34.0,0.125,1.0916,0.0,1.0,0.0,6.125,3.11111111111111,5.0,0.0,3.0,1.8,0.0,3.0,104.067997932434,32.67
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,42.5706,13.0,0.0,3.0,68.0,0.230769230769231,0.622,0.0,3.0,0.0,6.50887573964497,1.83673469387755,4.0,0.0,4.0,0.587695133149679,0.0,4.0,177.128000259399,50.93
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,81.4495,22.0,12.0,5.0,106.0,0.227272727272727,3.0521,0.0,0.0,1.0,17.3553719008264,7.51300728407908,13.0,1.0,2.0,5.0,0.0,3.0,287.636992454529,49.36
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,16.05,2.0,0.0,0.0,6.0,0.0,1.3687,0.0,0.0,0.0,3.0,2.0,2.0,1.0,0.0,0.0,0.0,0.0,59.4749984741211,0.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,16.394,2.0,0.0,0.0,6.0,0.0,1.2451,0.0,0.0,0.0,3.0,2.0,2.0,1.0,0.0,0.0,0.0,0.0,59.4749984741211,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,19.468,2.0,0.0,0.0,6.0,0.0,1.4012,0.0,0.0,0.0,3.0,2.0,2.0,1.0,0.0,0.0,0.0,0.0,103.925998687744,0.0
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,60.1683,18.0,11.0,4.0,84.0,0.222222222222222,1.5889,3.0,1.0,3.0,13.4320987654321,6.25,9.0,0.0,4.0,3.72889417360285,1.0,6.0,222.138995170593,95.27
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,35.5914,8.0,6.0,0.0,36.0,0.0,1.5772,1.0,0.0,0.0,6.125,2.52,4.0,0.0,1.0,1.8,0.0,1.0,98.0839977264404,26.02
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,26.035,4.0,0.0,1.0,16.0,0.25,1.8525,0.0,0.0,0.0,5.0,2.25,3.0,2.0,0.0,4.0,0.0,0.0,106.938997268677,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,61.7828,16.0,12.0,2.0,74.0,0.125,2.6433,2.0,0.0,0.0,11.484375,5.36507936507936,10.0,0.0,3.0,3.5,0.0,3.0,188.144995689392,61.27
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,31.8295,8.0,6.0,1.0,34.0,0.125,1.4991,0.0,0.0,0.0,6.125,3.11111111111111,5.0,0.0,1.0,1.8,0.0,1.0,100.0759973526,17.07
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,83.9,19.0,0.0,2.0,108.0,0.105263157894737,5.3777,0.0,0.0,0.0,14.409972299169,3.55265306122449,6.0,8.0,0.0,1.03198065036281,0.0,0.0,403.733989715576,0.0
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,95.423,28.0,0.0,2.0,144.0,0.0714285714285714,4.0633,0.0,0.0,0.0,18.3673469387755,6.55785123966942,12.0,0.0,3.0,2.74934911242604,0.0,3.0,312.238991737366,43.37
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,44.9438,11.0,6.0,2.0,50.0,0.181818181818182,1.4234,2.0,1.0,2.0,9.09090909090909,4.13265306122449,6.0,0.0,4.0,2.84444444444444,0.0,4.0,160.156998634338,84.81
+InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,125.3805,28.0,0.0,21.0,122.0,0.75,8.7935,0.0,0.0,0.0,29.0,18.7438016528926,14.0,0.0,4.0,14.6049382716049,0.0,4.0,383.233991622925,54.57
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,40.611,9.0,0.0,5.0,38.0,0.555555555555556,1.7617,0.0,0.0,0.0,10.0,5.76,7.0,0.0,2.0,7.0,0.0,2.0,128.085996627808,26.3
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,78.604,18.0,0.0,0.0,108.0,0.0,5.5064,0.0,0.0,0.0,13.4320987654321,2.77777777777778,5.0,7.0,0.0,0.871111111111111,0.0,0.0,368.280990600586,0.0
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,81.216,20.0,0.0,0.0,114.0,0.0,5.6828,0.0,0.0,0.0,13.005,3.17896274653031,6.0,8.0,0.0,0.998959417273673,0.0,0.0,403.733989715576,0.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,55.8047,15.0,15.0,0.0,72.0,0.0,3.3211,1.0,1.0,1.0,8.32,3.29251700680272,6.0,0.0,0.0,1.33333333333333,0.0,0.0,158.138996124268,15.79
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,62.3648,16.0,12.0,2.0,74.0,0.125,3.6364,1.0,0.0,1.0,11.484375,5.36507936507936,8.0,1.0,1.0,3.2256,0.0,1.0,207.594994544983,20.23
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,42.1434,10.0,6.0,1.0,46.0,0.1,1.5858,1.0,0.0,0.0,8.1,3.40828402366864,6.0,0.0,2.0,1.99111111111111,0.0,2.0,126.093997001648,35.25
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,27.993,6.0,0.0,2.0,24.0,0.333333333333333,0.0803,0.0,0.0,0.0,7.0,4.16666666666667,5.0,0.0,3.0,3.84,0.0,3.0,92.0569982528687,32.67
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,20.053,5.0,0.0,0.0,20.0,0.0,0.7968,0.0,1.0,0.0,3.2,1.44,2.0,0.0,1.0,0.64,0.0,1.0,64.0429983139038,9.23
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,84.4714,25.0,12.0,5.0,118.0,0.2,3.9178,0.0,1.0,0.0,17.8112,8.39273356401384,10.0,0.0,4.0,3.81944444444444,0.0,4.0,288.220993041992,40.62
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,103.2505,31.0,12.0,4.0,158.0,0.129032258064516,3.6541,1.0,0.0,3.0,23.6586888657648,8.859375,12.0,0.0,7.0,5.43751795461074,0.0,9.0,420.338994026184,172.62
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,45.3086,13.0,5.0,3.0,60.0,0.230769230769231,0.0689000000000001,2.0,1.0,1.0,11.0769230769231,5.0242214532872,7.0,0.0,6.0,3.32409972299169,0.0,6.0,172.106997489929,99.73
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,48.1508,12.0,6.0,3.0,54.0,0.25,1.9146,1.0,0.0,1.0,10.0833333333333,4.88888888888889,8.0,0.0,2.0,2.77777777777778,1.0,2.0,152.107995986938,29.46
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,64.9436,16.0,6.0,6.0,72.0,0.375,1.0488,3.0,0.0,3.0,14.0625,7.35,11.0,0.0,4.0,5.26446280991736,0.0,4.0,202.151995658875,53.16
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,92.762,25.0,6.0,13.0,110.0,0.52,3.7177,0.0,1.0,0.0,20.3136,12.3688888888889,16.0,0.0,5.0,7.42439737034332,0.0,5.0,308.203991889954,46.15
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,106.998,25.0,0.0,19.0,106.0,0.76,6.06600000000001,0.0,0.0,0.0,26.0,18.3673469387755,19.0,0.0,4.0,15.7526753864447,0.0,4.0,328.237991333008,52.6
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,70.1768,17.0,12.0,1.0,82.0,0.0588235294117647,3.1348,2.0,0.0,0.0,12.4567474048443,5.10416666666667,9.0,0.0,2.0,2.83111111111111,0.0,2.0,196.167995452881,52.04
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,26.83,6.0,0.0,3.0,24.0,0.5,0.7355,0.0,0.0,0.0,7.0,4.16666666666667,5.0,0.0,2.0,3.84,0.0,2.0,92.0529975891113,26.3
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,36.462,8.0,6.0,0.0,36.0,0.0,2.9934,0.0,0.0,0.0,6.125,2.52,5.0,2.0,0.0,1.8,0.0,0.0,142.971996307373,0.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,27.0981,5.0,0.0,3.0,18.0,0.6,0.2498,2.0,0.0,1.0,6.0,5.0,5.0,0.0,2.0,5.33333333333333,0.0,2.0,76.0579986572266,38.05
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,24.6308,7.0,5.0,1.0,30.0,0.142857142857143,0.7719,1.0,1.0,1.0,5.14285714285714,2.34375,4.0,0.0,1.0,1.18518518518519,1.0,2.0,92.0529975891113,33.37
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,38.9551,9.0,0.0,6.0,36.0,0.666666666666667,-3.1518,4.0,0.0,4.0,10.0,7.11111111111111,6.0,0.0,3.0,5.53086419753086,3.0,3.0,134.069996833801,65.13
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,32.259,6.0,0.0,4.0,22.0,0.666666666666667,1.4806,0.0,0.0,0.0,7.0,6.0,6.0,2.0,1.0,6.0,0.0,1.0,134.948996543884,9.23
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,85.5888,28.0,16.0,1.0,142.0,0.0357142857142857,3.0064,1.0,3.0,1.0,16.1938775510204,6.02055164954029,9.0,0.0,5.0,2.33333333333333,0.0,6.0,312.19199180603,78.13
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,40.274,10.0,6.0,1.0,46.0,0.1,2.7714,0.0,0.0,0.0,8.1,3.40828402366864,6.0,1.0,2.0,2.28571428571429,0.0,0.0,153.523996353149,45.82
+InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,68.174,21.0,12.0,2.0,102.0,0.0952380952380952,1.6855,2.0,1.0,2.0,13.9591836734694,5.78,8.0,0.0,4.0,2.49215792320173,2.0,4.0,240.17699432373,65.18
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,52.7728,13.0,11.0,0.0,62.0,0.0,2.0042,2.0,0.0,0.0,8.59171597633136,3.39506172839506,5.0,0.0,2.0,1.5625,0.0,2.0,148.123996734619,52.04
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,63.3815,18.0,10.0,4.0,84.0,0.222222222222222,2.7477,2.0,2.0,2.0,13.4320987654321,6.25,11.0,0.0,6.0,3.48444444444444,1.0,6.0,248.178997039795,144.71
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,59.5068,20.0,0.0,4.0,94.0,0.2,-1.8507,4.0,2.0,4.0,15.39,7.1358024691358,10.0,0.0,6.0,5.12,2.0,6.0,252.144994735718,108.2
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,57.4212,14.0,6.0,3.0,64.0,0.214285714285714,2.2754,2.0,0.0,1.0,12.0714285714286,5.77777777777778,9.0,0.0,4.0,3.96,1.0,4.0,180.121995925903,67.84
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,36.9316,9.0,6.0,0.0,42.0,0.0,0.5566,3.0,0.0,1.0,7.11111111111111,2.72222222222222,5.0,0.0,3.0,1.70414201183432,0.0,3.0,116.078997612,72.27
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,34.2298,11.0,6.0,0.0,52.0,0.0,1.1209,1.0,1.0,1.0,6.69421487603306,2.56,5.0,0.0,3.0,1.2409972299169,0.0,3.0,132.073996543884,38.69
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,46.466,13.0,6.0,2.0,60.0,0.153846153846154,2.1438,0.0,1.0,0.0,8.59171597633136,3.80622837370242,7.0,0.0,2.0,1.8595041322314,0.0,2.0,152.107995986938,18.46
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,46.2284,12.0,6.0,2.0,56.0,0.166666666666667,1.7088,1.0,0.0,0.0,10.0833333333333,4.296875,7.0,0.0,4.0,2.49307479224377,0.0,2.0,160.087996482849,81.07
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,48.3604,12.0,11.0,0.0,56.0,0.0,2.422,1.0,0.0,0.0,7.63888888888889,3.1640625,6.0,0.0,1.0,1.6,0.0,1.0,134.116996765137,26.02
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,35.135,10.0,6.0,1.0,46.0,0.1,1.7579,0.0,1.0,0.0,5.76,2.31952662721893,5.0,0.0,1.0,0.996539792387543,0.0,1.0,112.086997032166,12.53
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,11.305,2.0,0.0,0.0,6.0,0.0,1.0994,0.0,0.0,0.0,3.0,2.0,2.0,1.0,0.0,0.0,0.0,0.0,43.019998550415,0.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,70.2438,16.0,6.0,2.0,84.0,0.125,4.2956,1.0,0.0,1.0,14.0625,4.3491124260355,6.0,0.0,1.0,3.25,0.0,1.0,196.163994789124,20.23
+InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,101.685,31.0,23.0,0.0,158.0,0.0,5.2626,0.0,0.0,0.0,16.9094693028096,6.25,11.0,0.0,2.0,2.29362880886427,0.0,2.0,320.261991500854,34.14
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,40.3918,8.0,0.0,5.0,32.0,0.625,2.1951,1.0,0.0,1.0,9.0,6.125,6.0,0.0,1.0,4.5,1.0,1.0,112.086997032166,20.23
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,73.6922,22.0,11.0,2.0,106.0,0.0909090909090909,1.5216,1.0,2.0,1.0,14.9173553719008,6.40582726326743,8.0,0.0,4.0,2.97890751757707,1.0,5.0,252.191994667053,62.77
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,17.6786,4.0,0.0,1.0,16.0,0.25,-1.0575,4.0,0.0,3.0,5.0,2.25,3.0,0.0,4.0,4.0,1.0,4.0,70.0309991836548,82.13
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,56.912,18.0,6.0,6.0,84.0,0.333333333333333,1.2418,0.0,2.0,0.0,11.1111111111111,5.10416666666667,10.0,0.0,4.0,2.83111111111111,0.0,4.0,208.127994537354,43.52
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,22.6314,5.0,0.0,2.0,20.0,0.4,-0.6616,1.0,0.0,0.0,6.0,3.2,4.0,0.0,3.0,3.0,0.0,3.0,80.0459985733032,46.33
+InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,73.1364,20.0,11.0,3.0,102.0,0.15,3.4424,1.0,0.0,0.0,15.39,5.41311134235172,8.0,0.0,5.0,3.02958579881657,0.0,5.0,286.268997192383,111.06
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,85.037,20.0,12.0,3.0,98.0,0.15,6.4955,0.0,0.0,0.0,15.39,6.18549346016647,10.0,5.0,0.0,3.98615916955017,0.0,0.0,345.418991088867,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,20.846,3.0,0.0,0.0,12.0,0.0,1.9352,0.0,0.0,0.0,4.0,1.33333333333333,2.0,2.0,0.0,0.0,0.0,0.0,94.9279975891113,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,40.6014,9.0,6.0,0.0,42.0,0.0,2.2306,1.0,0.0,0.0,7.11111111111111,2.72222222222222,5.0,1.0,1.0,1.70414201183432,0.0,1.0,133.536996841431,26.02
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,83.6096,21.0,12.0,4.0,98.0,0.19047619047619,4.8286,2.0,0.0,2.0,16.3718820861678,7.85204081632653,11.0,0.0,2.0,4.25,0.0,2.0,248.195993423462,40.46
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,42.3361,10.0,6.0,3.0,42.0,0.3,0.6924,2.0,0.0,1.0,8.1,4.7603305785124,7.0,0.0,2.0,3.11111111111111,0.0,2.0,124.101997375488,38.05
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,58.4254,17.0,15.0,0.0,84.0,0.0,1.5341,2.0,2.0,2.0,10.1730103806228,3.7856,7.0,0.0,2.0,1.55555555555556,0.0,3.0,188.148996353149,57.46
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,14.2216,4.0,0.0,0.0,20.0,0.0,0.428,2.0,0.0,2.0,5.0,1.0,2.0,0.0,4.0,0.0,0.0,4.0,96.0629997253418,82.98
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,41.844,9.0,0.0,5.0,36.0,0.555555555555556,1.2506,0.0,0.0,0.0,10.0,7.11111111111111,8.0,0.0,3.0,7.0,0.0,3.0,128.089997291565,32.67
+InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,121.3542,29.0,0.0,15.0,132.0,0.517241379310345,2.536,6.0,0.0,5.0,30.0,16.6077428780131,15.0,0.0,10.0,15.4623813002191,3.0,10.0,388.257991790771,176.74
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,80.241,19.0,12.0,3.0,90.0,0.157894736842105,5.929,0.0,0.0,0.0,14.409972299169,6.43786982248521,10.0,4.0,0.0,3.75,0.0,0.0,309.965991973877,0.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,86.1928,21.0,12.0,3.0,106.0,0.142857142857143,5.5995,1.0,0.0,1.0,16.3718820861678,6.01171875,10.0,5.0,1.0,3.27662105889352,1.0,1.0,361.417990684509,20.23
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,33.5824,9.0,0.0,4.0,40.0,0.444444444444444,-0.1611,2.0,0.0,2.0,10.0,4.7603305785124,6.0,0.0,7.0,4.48,0.0,5.0,142.053997993469,114.37
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,56.9714,14.0,0.0,5.0,64.0,0.357142857142857,1.8219,1.0,1.0,1.0,12.0714285714286,5.77777777777778,8.0,2.0,4.0,3.27272727272727,0.0,4.0,245.968996047974,51.38
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,69.5304,18.0,15.0,1.0,88.0,0.0555555555555556,3.3966,1.0,1.0,0.0,11.1111111111111,4.3491124260355,7.0,0.0,1.0,1.76454293628809,0.0,2.0,196.167995452881,30.95
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,50.7175,16.0,5.0,5.0,78.0,0.3125,1.6086,0.0,1.0,2.0,14.0625,5.55765595463138,8.0,0.0,5.0,4.42361111111111,0.0,6.0,241.054996490479,145.87
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,100.4916,30.0,12.0,5.0,146.0,0.166666666666667,1.8128,2.0,1.0,3.0,22.68,9.87128177393186,14.0,1.0,6.0,5.3890306122449,1.0,7.0,385.673990249634,119.25
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,86.1335,21.0,6.0,9.0,98.0,0.428571428571429,4.4678,0.0,0.0,0.0,19.047619047619,9.20918367346939,14.0,1.0,4.0,7.705112960761,0.0,4.0,311.680994033813,63.97
+InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,67.8367,21.0,15.0,3.0,102.0,0.142857142857143,1.669,1.0,3.0,1.0,13.9591836734694,5.78,8.0,0.0,7.0,2.7412254610351,0.0,6.0,270.212997436523,143.4
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,36.533,8.0,6.0,1.0,34.0,0.125,2.3296,0.0,0.0,0.0,6.125,3.11111111111111,5.0,0.0,0.0,1.8,0.0,0.0,96.0879974365234,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,15.086,3.0,0.0,0.0,12.0,0.0,0.4161,0.0,0.0,0.0,4.0,1.33333333333333,2.0,0.0,2.0,0.0,0.0,0.0,58.015998840332,45.82
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,59.4188,17.0,10.0,3.0,80.0,0.176470588235294,3.0523,1.0,2.0,1.0,12.4567474048443,5.55765595463138,10.0,0.0,5.0,3.02972651605232,1.0,5.0,234.171997070312,132.68
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,17.8641,3.0,0.0,1.0,10.0,0.333333333333333,-0.5304,2.0,0.0,1.0,4.0,3.0,3.0,0.0,2.0,4.0,0.0,2.0,52.0359992980957,38.05
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,40.2768,9.0,6.0,0.0,42.0,0.0,1.5044,2.0,0.0,0.0,7.11111111111111,2.72222222222222,5.0,1.0,2.0,1.70414201183432,0.0,2.0,135.532997131348,52.04
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,48.937,11.0,0.0,8.0,44.0,0.727272727272727,1.9937,0.0,0.0,0.0,12.0,9.09090909090909,8.0,3.0,3.0,7.43801652892562,0.0,3.0,226.42199420929,27.69
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,45.1572,11.0,6.0,2.0,50.0,0.181818181818182,1.8997,3.0,0.0,3.0,9.09090909090909,4.13265306122449,7.0,0.0,3.0,3.26530612244898,1.0,3.0,140.10099697113,56.11
+InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,68.0244,18.0,12.0,3.0,82.0,0.166666666666667,3.6928,1.0,0.0,0.0,13.4320987654321,6.80529300567108,10.0,0.0,4.0,4.0,0.0,4.0,214.16299533844,59.97
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,22.525,4.0,0.0,2.0,14.0,0.5,1.3956,0.0,0.0,0.0,5.0,4.0,4.0,2.0,1.0,4.0,0.0,1.0,110.926997184753,9.23
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,35.8906,10.0,6.0,2.0,44.0,0.2,-0.3149,2.0,1.0,1.0,8.1,4.0,6.0,0.0,4.0,2.28571428571429,0.0,4.0,130.085997581482,68.01
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,120.8397,30.0,18.0,8.0,138.0,0.266666666666667,4.579,1.0,0.0,1.0,22.68,12.0,14.0,0.0,1.0,6.76,0.0,1.0,342.291991233826,13.67
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,40.58,7.0,0.0,1.0,38.0,0.142857142857143,3.7268,0.0,0.0,0.0,8.0,1.75,3.0,6.0,0.0,2.22222222222222,0.0,0.0,236.739994049072,0.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,64.1821,17.0,11.0,3.0,80.0,0.176470588235294,2.5271,2.0,1.0,1.0,12.4567474048443,5.55765595463138,10.0,0.0,5.0,3.02972651605232,0.0,4.0,228.191997528076,125.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,69.5276,17.0,12.0,1.0,82.0,0.0588235294117647,1.6824,4.0,0.0,0.0,12.4567474048443,5.10416666666667,9.0,0.0,4.0,2.83111111111111,0.0,4.0,200.159996032715,104.08
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,24.421,3.0,0.0,0.0,12.0,0.0,2.1425,0.0,0.0,0.0,4.0,1.33333333333333,2.0,3.0,0.0,0.0,0.0,0.0,162.820997238159,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,41.816,11.0,6.0,2.0,50.0,0.181818181818182,2.1266,0.0,0.0,0.0,9.09090909090909,4.13265306122449,5.0,0.0,3.0,2.21453287197232,0.0,1.0,146.080996513367,55.05
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,37.4064,9.0,6.0,1.0,40.0,0.111111111111111,1.2774,1.0,0.0,0.0,7.11111111111111,3.2396694214876,5.0,0.0,2.0,1.70414201183432,0.0,2.0,114.082997322083,35.25
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,39.2691,11.0,6.0,2.0,50.0,0.181818181818182,-0.6643,2.0,0.0,2.0,9.09090909090909,4.13265306122449,7.0,0.0,3.0,2.5,0.0,4.0,144.088996887207,78.18
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,26.143,4.0,0.0,0.0,20.0,0.0,2.5529,0.0,0.0,0.0,5.0,1.0,2.0,4.0,0.0,0.0,0.0,0.0,153.822996139526,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,21.638,6.0,0.0,0.0,24.0,0.0,0.0332,0.0,1.0,0.0,4.16666666666667,2.22222222222222,3.0,0.0,2.0,1.33333333333333,0.0,2.0,80.0419979095459,18.46
+InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,86.3921,24.0,6.0,0.0,112.0,0.0,3.5796,2.0,1.0,2.0,19.3263888888889,9.474609375,11.0,0.0,5.0,6.09418282548476,0.0,5.0,296.192992210388,83.83
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,70.7228,17.0,12.0,1.0,82.0,0.0588235294117647,3.8248,2.0,0.0,0.0,12.4567474048443,5.10416666666667,9.0,2.0,2.0,2.83111111111111,0.0,2.0,243.05199432373,52.04
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,57.6404,17.0,15.0,0.0,84.0,0.0,1.6035,2.0,3.0,2.0,10.1730103806228,3.7856,7.0,0.0,2.0,1.64571428571429,0.0,3.0,188.148996353149,56.94
+InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,96.466,26.0,26.0,0.0,128.0,0.0,6.2994,0.0,0.0,0.0,14.3520710059172,5.81717451523546,11.0,0.0,0.0,2.4234693877551,0.0,0.0,264.241992950439,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,27.495,3.0,0.0,0.0,12.0,0.0,2.2986,0.0,0.0,0.0,4.0,1.33333333333333,2.0,3.0,0.0,0.0,0.0,0.0,207.271997451782,0.0
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,63.0786,20.0,12.0,0.0,100.0,0.0,1.8732,2.0,0.0,2.0,13.005,4.83555555555556,7.0,0.0,4.0,1.98347107438017,0.0,4.0,232.149993896484,74.6
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,22.2416,5.0,0.0,1.0,18.0,0.2,0.074,2.0,0.0,2.0,6.0,5.0,5.0,0.0,4.0,5.33333333333333,2.0,4.0,84.0339984893799,65.18
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,87.4687,21.0,12.0,4.0,100.0,0.19047619047619,3.2348,1.0,0.0,1.0,16.3718820861678,7.31985731272295,12.0,0.0,3.0,4.25,0.0,3.0,246.20799446106,30.33
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,53.0088,13.0,6.0,3.0,58.0,0.230769230769231,2.6932,1.0,0.0,1.0,11.0769230769231,5.671875,9.0,0.0,3.0,4.1522491349481,1.0,3.0,166.114995956421,41.82
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,60.7471,17.0,15.0,0.0,84.0,0.0,2.4371,3.0,2.0,3.0,10.1730103806228,3.7856,7.0,0.0,1.0,1.64571428571429,0.0,1.0,186.152996063232,55.43
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,27.2484,6.0,0.0,3.0,24.0,0.5,-0.2715,1.0,0.0,0.0,7.0,4.16666666666667,5.0,0.0,3.0,3.84,0.0,3.0,92.0569982528687,46.33
+InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,53.1664,17.0,10.0,3.0,80.0,0.176470588235294,1.677,2.0,2.0,2.0,12.4567474048443,5.55765595463138,10.0,0.0,4.0,3.49519890260631,0.0,4.0,216.111995697021,124.63
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,35.8644,8.0,6.0,0.0,36.0,0.0,1.9222,1.0,0.0,0.0,6.125,2.52,5.0,1.0,1.0,1.8,0.0,1.0,121.525997161865,26.02
+InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,73.9211,22.0,11.0,5.0,108.0,0.227272727272727,1.6368,2.0,1.0,2.0,17.3553719008264,7.05078125,10.0,1.0,5.0,4.48753462603878,0.0,7.0,319.660994529724,133.84
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,80.8015,21.0,6.0,3.0,98.0,0.142857142857143,3.1476,2.0,0.0,2.0,16.3718820861678,7.85204081632653,12.0,0.0,5.0,5.37890625,1.0,5.0,254.183994293213,74.05
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,45.8025,11.0,6.0,2.0,48.0,0.181818181818182,1.9899,2.0,0.0,2.0,9.09090909090909,4.79289940828402,7.0,0.0,3.0,3.78698224852071,1.0,3.0,140.10099697113,44.62
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,30.58,5.0,0.0,2.0,18.0,0.4,2.0202,0.0,0.0,0.0,6.0,5.0,5.0,2.0,0.0,5.33333333333333,0.0,0.0,118.949996948242,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,35.264,9.0,6.0,1.0,40.0,0.111111111111111,2.118,0.0,0.0,0.0,7.11111111111111,3.2396694214876,5.0,0.0,2.0,2.0,0.0,0.0,118.070997238159,45.82
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,43.1368,10.0,6.0,0.0,48.0,0.0,3.3524,1.0,0.0,1.0,8.1,2.93877551020408,5.0,3.0,1.0,1.75,0.0,1.0,194.423995018005,20.23
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,30.438,5.0,0.0,0.0,22.0,0.0,3.0682,0.0,0.0,0.0,6.0,2.22222222222222,3.0,4.0,0.0,3.0,0.0,0.0,165.833995819092,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,21.9718,4.0,0.0,0.0,20.0,0.0,0.7772,1.0,0.0,1.0,5.0,1.0,2.0,0.0,1.0,0.0,1.0,1.0,64.0429983139038,20.23
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,68.6375,19.0,6.0,4.0,98.0,0.210526315789474,2.2551,0.0,0.0,1.0,14.409972299169,4.83555555555556,10.0,2.0,2.0,2.96296296296296,0.0,3.0,275.045992851257,49.36
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,15.576,5.0,0.0,0.0,22.0,0.0,-0.0667,0.0,1.0,0.0,3.2,1.0,3.0,0.0,2.0,0.444444444444444,0.0,2.0,68.0309982299805,26.3
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,18.7931,6.0,5.0,0.0,26.0,0.0,-0.7827,3.0,1.0,3.0,4.16666666666667,1.63265306122449,3.0,0.0,2.0,0.979591836734694,0.0,2.0,80.0499992370605,68.32
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,69.754,14.0,0.0,6.0,64.0,0.428571428571429,4.2774,0.0,0.0,0.0,15.0,7.30246913580247,8.0,2.0,3.0,5.58448753462604,0.0,3.0,253.088995933533,45.61
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,81.1542,22.0,12.0,4.0,104.0,0.181818181818182,1.7543,1.0,1.0,2.0,17.3553719008264,8.02222222222222,11.0,1.0,4.0,5.28979591836735,0.0,5.0,309.692995071411,106.47
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,82.8967,21.0,12.0,6.0,98.0,0.285714285714286,1.5062,1.0,1.0,1.0,16.3718820861678,7.85204081632653,9.0,0.0,2.0,4.49632653061224,0.0,2.0,248.199994087219,26.56
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,33.794,8.0,6.0,1.0,34.0,0.125,1.8204,0.0,1.0,0.0,6.125,3.11111111111111,5.0,1.0,1.0,1.8,0.0,1.0,121.525997161865,12.89
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,55.1635,14.0,5.0,4.0,64.0,0.285714285714286,1.9203,2.0,1.0,2.0,12.0714285714286,5.77777777777778,9.0,0.0,6.0,3.96,1.0,5.0,208.157998085022,131.57
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,45.2868,10.0,6.0,0.0,48.0,0.0,2.1578,2.0,0.0,0.0,8.1,2.93877551020408,5.0,2.0,2.0,1.75,0.0,2.0,170.985996246338,52.04
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,76.6129,20.0,12.0,5.0,90.0,0.25,3.139,1.0,0.0,0.0,15.39,8.3232,12.0,0.0,3.0,5.12,0.0,3.0,238.180994033813,52.32
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,60.178,17.0,11.0,1.0,84.0,0.0588235294117647,3.3698,0.0,0.0,0.0,10.1730103806228,3.7856,6.0,0.0,2.0,1.55555555555556,0.0,0.0,190.136995315552,45.82
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,69.046,16.0,5.0,6.0,76.0,0.375,2.172,0.0,1.0,0.0,14.0625,6.07438016528926,9.0,0.0,7.0,3.76923076923077,0.0,9.0,291.251001358032,158.02
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,65.8318,16.0,12.0,2.0,74.0,0.125,3.0022,2.0,0.0,0.0,11.484375,5.36507936507936,10.0,0.0,3.0,3.5,0.0,3.0,204.212997436523,77.34
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,70.1865,16.0,0.0,12.0,68.0,0.75,4.5446,0.0,0.0,0.0,17.0,11.1111111111111,10.0,0.0,4.0,9.679012345679,0.0,4.0,239.10199546814,54.57
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,40.398,12.0,6.0,0.0,56.0,0.0,1.5382,0.0,1.0,0.0,7.63888888888889,3.1640625,6.0,0.0,2.0,1.6,0.0,2.0,140.096996307373,26.3
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,44.4991,13.0,6.0,2.0,60.0,0.153846153846154,-0.1391,2.0,0.0,3.0,11.0769230769231,5.0242214532872,8.0,0.0,3.0,3.7037037037037,0.0,4.0,172.094995498657,80.59
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,23.9281,6.0,0.0,0.0,26.0,0.0,-0.3602,2.0,1.0,2.0,4.16666666666667,1.63265306122449,3.0,0.0,3.0,0.979591836734694,0.0,3.0,96.1140003204346,63.19
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,25.3616,8.0,6.0,0.0,36.0,0.0,-0.1122,2.0,1.0,2.0,6.125,2.52,4.0,0.0,4.0,1.8,0.0,4.0,108.055997848511,66.24
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,45.0654,10.0,6.0,0.0,48.0,0.0,2.194,1.0,0.0,0.0,8.1,2.93877551020408,5.0,0.0,1.0,1.75,0.0,1.0,122.105997085571,26.02
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,79.3284,20.0,12.0,4.0,92.0,0.2,3.4564,1.0,0.0,0.0,15.39,7.69526627218935,11.0,0.0,3.0,4.5,0.0,3.0,238.180994033813,44.48
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,68.8984,20.0,12.0,0.0,100.0,0.0,2.3526,1.0,0.0,0.0,13.005,4.83555555555556,8.0,0.0,3.0,1.98347107438017,0.0,3.0,226.169994354248,60.16
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,25.9835,6.0,0.0,1.0,30.0,0.166666666666667,0.1065,0.0,0.0,1.0,7.0,1.85185185185185,3.0,3.0,1.0,2.66666666666667,0.0,2.0,162.378995895386,40.13
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,93.7375,24.0,12.0,2.0,114.0,0.0833333333333333,3.7987,3.0,0.0,1.0,16.84375,7.71349862258953,10.0,0.0,3.0,4.30839002267574,0.0,3.0,270.22999382019,75.89
+InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,85.9458,25.0,0.0,0.0,130.0,0.0,3.6366,1.0,0.0,1.0,15.5232,5.25,11.0,0.0,2.0,2.11111111111111,1.0,2.0,272.217992782593,37.3
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,193.9072,57.0,30.0,9.0,282.0,0.157894736842105,8.5472,4.0,0.0,3.0,41.6288088642659,18.0697278911565,27.0,0.0,14.0,10.5024005486968,0.0,16.0,710.563988685608,300.12
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,22.4811,4.0,0.0,2.0,14.0,0.5,-0.1403,2.0,0.0,1.0,5.0,4.0,4.0,0.0,2.0,4.0,0.0,2.0,64.0469989776611,38.05
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,100.5129,30.0,12.0,6.0,144.0,0.2,1.5463,2.0,1.0,3.0,22.68,10.3469387755102,16.0,0.0,8.0,6.49750096116878,0.0,9.0,384.287993431091,149.03
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,47.7218,14.0,6.0,2.0,66.0,0.142857142857143,1.6347,1.0,1.0,1.0,9.55102040816327,4.02216066481994,7.0,0.0,3.0,1.92,1.0,3.0,168.106995582581,38.69
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,57.46,14.0,6.0,6.0,60.0,0.428571428571429,3.1124,0.0,0.0,0.0,12.0714285714286,7.3125,11.0,2.0,2.0,4.88888888888889,0.0,2.0,223.013994216919,18.46
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,25.284,4.0,0.0,0.0,16.0,0.0,2.1489,0.0,0.0,0.0,5.0,2.25,3.0,1.0,0.0,4.0,0.0,0.0,83.496997833252,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,27.588,3.0,0.0,1.0,10.0,0.333333333333333,1.7762,0.0,0.0,0.0,4.0,3.0,3.0,2.0,0.0,4.0,0.0,0.0,183.829998016357,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,31.7151,6.0,0.0,4.0,22.0,0.666666666666667,0.6399,2.0,0.0,1.0,7.0,6.0,6.0,0.0,2.0,6.0,0.0,2.0,88.068998336792,38.05
+InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,81.082,21.0,6.0,4.0,108.0,0.19047619047619,4.8951,0.0,0.0,0.0,19.047619047619,6.62993572084481,7.0,0.0,6.0,3.6734693877551,0.0,0.0,282.146993637085,137.46
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,26.442,6.0,6.0,0.0,24.0,0.0,1.6866,0.0,0.0,0.0,4.16666666666667,2.22222222222222,3.0,0.0,0.0,1.33333333333333,0.0,0.0,72.0659980773926,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,57.846,12.0,0.0,0.0,60.0,0.0,3.6444,0.0,0.0,0.0,10.0833333333333,3.39506172839506,5.0,6.0,0.0,1.5625,0.0,0.0,284.783992767334,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,40.0038,9.0,6.0,0.0,42.0,0.0,1.1594,2.0,0.0,0.0,7.11111111111111,2.72222222222222,5.0,0.0,2.0,1.70414201183432,0.0,2.0,112.090997695923,52.04
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,92.2515,23.0,6.0,10.0,104.0,0.434782608695652,5.3212,0.0,1.0,0.0,18.3402646502836,9.98810939357907,15.0,0.0,3.0,6.20408163265306,0.0,3.0,296.261994361877,54.74
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,56.2904,14.0,12.0,1.0,64.0,0.0714285714285714,2.9358,1.0,0.0,0.0,9.55102040816327,4.48148148148148,7.0,0.0,1.0,2.26843100189036,0.0,1.0,158.138996124268,26.02
+InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,131.2098,40.0,6.0,4.0,192.0,0.1,-0.436299999999997,6.0,2.0,6.0,32.51375,15.2908163265306,13.0,2.0,12.0,8.28341855368882,6.0,12.0,541.197987556458,191.13
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,51.0484,15.0,10.0,2.0,72.0,0.133333333333333,2.2471,2.0,2.0,2.0,10.5155555555556,4.24489795918367,8.0,0.0,3.0,2.34319526627219,0.0,3.0,206.161997795105,126.84
+InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,125.142,36.0,0.0,5.0,192.0,0.138888888888889,2.73910000000001,5.0,0.0,5.0,26.0740740740741,8.54222222222222,15.0,0.0,6.0,4.08163265306122,5.0,6.0,420.290988922119,118.22
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,83.611,22.0,12.0,5.0,106.0,0.227272727272727,4.3374,0.0,0.0,0.0,17.3553719008264,7.51300728407908,13.0,1.0,3.0,4.73338203067933,0.0,3.0,287.636992454529,35.53
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,20.394,3.0,0.0,1.0,10.0,0.333333333333333,1.3584,0.0,0.0,0.0,4.0,3.0,3.0,0.0,0.0,4.0,0.0,0.0,48.0439987182617,0.0
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,73.308,22.0,12.0,1.0,110.0,0.0454545454545455,3.2018,0.0,0.0,0.0,14.9173553719008,5.65289256198347,8.0,0.0,4.0,2.390625,0.0,2.0,258.167993545532,79.96
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,43.948,11.0,11.0,0.0,50.0,0.0,2.8398,0.0,0.0,0.0,6.69421487603306,2.93877551020408,5.0,0.0,0.0,1.38271604938272,0.0,0.0,120.109996795654,0.0
+InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,92.821,29.0,0.0,1.0,162.0,0.0344827586206897,-0.0698999999999971,5.0,0.0,5.0,19.3222354340071,5.32544378698225,8.0,0.0,6.0,1.87755102040816,5.0,6.0,336.213991165161,118.22
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,45.5764,9.0,0.0,6.0,36.0,0.666666666666667,1.7623,1.0,0.0,0.0,10.0,7.11111111111111,8.0,0.0,2.0,7.0,0.0,2.0,124.101997375488,29.26
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,18.0144,4.0,0.0,1.0,16.0,0.25,-1.0517,1.0,0.0,0.0,5.0,2.25,3.0,0.0,3.0,4.0,0.0,3.0,68.0349988937378,46.33
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,61.6778,17.0,12.0,2.0,78.0,0.117647058823529,2.4918,3.0,1.0,2.0,12.4567474048443,6.07438016528926,10.0,0.0,4.0,3.76923076923077,0.0,4.0,202.155996322632,90.38
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,68.5398,16.0,6.0,2.0,78.0,0.125,3.7098,1.0,0.0,1.0,14.0625,5.55765595463138,8.0,2.0,2.0,4.42361111111111,1.0,2.0,245.04399394989,32.59
+InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,61.8308,16.0,6.0,4.0,74.0,0.25,3.1246,1.0,0.0,1.0,14.0625,6.66666666666667,9.0,0.0,5.0,4.42361111111111,1.0,3.0,212.119995117188,87.64
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,78.7265,19.0,6.0,9.0,84.0,0.473684210526316,2.0432,0.0,0.0,1.0,17.0526315789474,9.8336483931947,12.0,2.0,2.0,6.81656804733728,0.0,3.0,285.064992904663,43.37
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,35.999,8.0,6.0,1.0,34.0,0.125,2.4254,0.0,0.0,0.0,6.125,3.11111111111111,5.0,1.0,0.0,1.8,0.0,0.0,119.529996871948,0.0
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,63.1624,18.0,15.0,0.0,90.0,0.0,1.8425,2.0,2.0,2.0,11.1111111111111,4.03292181069959,7.0,0.0,2.0,1.67521367521368,0.0,3.0,200.159996032715,57.46
+InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,212.296,63.0,6.0,5.0,314.0,0.0793650793650794,3.79210000000001,7.0,3.0,7.0,50.0065507684555,21.3266183793572,21.0,0.0,15.0,10.9301123730545,4.0,15.0,764.488981246948,221.35
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,21.1875,5.0,0.0,1.0,22.0,0.2,-0.46,0.0,0.0,1.0,6.0,2.22222222222222,3.0,2.0,1.0,3.0,0.0,2.0,126.925996780396,40.13
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,74.5348,18.0,12.0,2.0,86.0,0.111111111111111,3.7486,2.0,0.0,0.0,13.4320987654321,5.76,10.0,2.0,2.0,3.48444444444444,0.0,2.0,255.062994003296,52.04
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,17.8744,3.0,0.0,0.0,12.0,0.0,-0.5783,1.0,0.0,0.0,4.0,1.33333333333333,2.0,0.0,2.0,0.0,0.0,2.0,52.0359992980957,29.26
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,45.8214,9.0,0.0,7.0,34.0,0.777777777777778,1.6808,2.0,0.0,2.0,10.0,9.0,9.0,0.0,2.0,9.14285714285714,0.0,2.0,124.101997375488,24.06
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,56.2904,14.0,12.0,1.0,64.0,0.0714285714285714,2.9358,1.0,0.0,0.0,9.55102040816327,4.48148148148148,8.0,0.0,1.0,2.47933884297521,0.0,1.0,158.138996124268,26.02
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,26.214,4.0,0.0,1.0,16.0,0.25,2.0289,0.0,0.0,0.0,5.0,2.25,3.0,3.0,0.0,4.0,0.0,0.0,130.380996704102,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,33.6162,9.0,0.0,1.0,38.0,0.111111111111111,1.4817,0.0,1.0,0.0,7.11111111111111,3.92,5.0,0.0,3.0,2.3801652892562,0.0,3.0,116.078997612,32.67
+InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,90.8726,22.0,6.0,9.0,98.0,0.409090909090909,4.6299,2.0,0.0,2.0,20.0454545454545,11.522633744856,15.0,0.0,4.0,9.03686087990488,1.0,4.0,278.201992988586,62.05
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,84.344,20.0,12.0,4.0,94.0,0.2,3.4094,0.0,0.0,0.0,15.39,7.1358024691358,12.0,0.0,2.0,4.5,0.0,2.0,232.200994491577,6.48
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,199.1444,63.0,24.0,9.0,326.0,0.142857142857143,5.1616,6.0,0.0,8.0,47.4784580498866,17.8752,27.0,0.0,18.0,10.52734375,0.0,22.0,852.645988464355,437.74
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,25.713,4.0,0.0,1.0,14.0,0.25,1.9777,0.0,0.0,0.0,5.0,4.0,4.0,2.0,0.0,4.0,0.0,0.0,106.938997268677,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,31.01,5.0,0.0,1.0,24.0,0.2,2.5954,0.0,0.0,0.0,6.0,1.63265306122449,3.0,4.0,0.0,5.33333333333333,0.0,0.0,165.833995819092,0.0
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,70.3366,21.0,5.0,9.0,98.0,0.428571428571429,1.5092,5.0,1.0,5.0,19.047619047619,9.20918367346939,14.0,3.0,5.0,9.58579881656805,1.0,6.0,289.155993461609,113.04
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,35.5914,8.0,6.0,0.0,36.0,0.0,1.5772,1.0,0.0,0.0,6.125,2.52,5.0,0.0,1.0,1.8,0.0,1.0,98.0839977264404,26.02
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,21.6375,5.0,0.0,2.0,20.0,0.4,0.6393,2.0,0.0,2.0,6.0,3.2,4.0,0.0,3.0,5.33333333333333,1.0,3.0,82.0379981994629,53.31
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,71.8,19.0,12.0,3.0,90.0,0.157894736842105,5.2171,0.0,0.0,0.0,14.409972299169,6.43786982248521,11.0,2.0,3.0,3.99583766909469,0.0,1.0,277.041993141174,55.05
+InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,68.9132,21.0,16.0,1.0,102.0,0.0476190476190476,0.4458,5.0,2.0,4.0,13.9591836734694,5.78,10.0,0.0,5.0,2.88,0.0,5.0,242.180995941162,131.08
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,16.573,2.0,0.0,0.0,6.0,0.0,1.4215,0.0,0.0,0.0,3.0,2.0,2.0,2.0,0.0,0.0,0.0,0.0,82.9169979095459,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,26.762,5.0,0.0,1.0,24.0,0.2,1.4313,0.0,0.0,0.0,6.0,1.63265306122449,3.0,0.0,1.0,5.33333333333333,0.0,1.0,76.0539979934692,9.23
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,32.8128,7.0,0.0,5.0,26.0,0.714285714285714,0.7954,1.0,0.0,1.0,8.0,7.0,7.0,0.0,2.0,7.2,1.0,2.0,104.063997268677,29.46
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,46.461,10.0,0.0,6.0,40.0,0.6,1.6407,0.0,0.0,0.0,11.0,8.1,9.0,0.0,3.0,7.90123456790123,0.0,3.0,140.10099697113,32.67
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,73.8068,19.0,12.0,3.0,90.0,0.157894736842105,2.5352,2.0,0.0,0.0,14.409972299169,6.43786982248521,9.0,0.0,4.0,3.32179930795848,0.0,4.0,228.165994644165,70.5
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,52.9034,16.0,15.0,0.0,78.0,0.0,1.2951,2.0,3.0,2.0,9.2421875,3.53875236294896,7.0,0.0,2.0,1.546875,0.0,3.0,176.137996673584,56.94
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,62.8682,17.0,0.0,2.0,86.0,0.117647058823529,2.8514,0.0,1.0,0.0,12.4567474048443,4.3491124260355,7.0,3.0,4.0,2.48828125,0.0,4.0,292.5299949646,62.68
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,64.4168,21.0,10.0,4.0,104.0,0.19047619047619,3.9848,1.0,2.0,1.0,16.3718820861678,6.40582726326743,11.0,3.0,5.0,4.25,1.0,5.0,303.17699432373,132.68
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,17.8328,4.0,0.0,1.0,14.0,0.25,0.257,1.0,0.0,1.0,5.0,4.0,4.0,0.0,2.0,4.0,1.0,2.0,68.0309982299805,37.3
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,78.054,21.0,0.0,0.0,120.0,0.0,5.2702,0.0,0.0,0.0,11.7959183673469,2.86127547666009,6.0,6.0,0.0,0.855424370683894,0.0,0.0,356.849990844727,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,48.3604,12.0,11.0,0.0,56.0,0.0,2.422,1.0,0.0,0.0,7.63888888888889,3.1640625,5.0,0.0,1.0,1.45124716553288,0.0,1.0,134.116996765137,26.02
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,29.7716,8.0,6.0,0.0,36.0,0.0,1.0978,2.0,0.0,2.0,6.125,2.52,5.0,0.0,2.0,1.8,0.0,2.0,104.063997268677,40.46
+InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,68.1914,23.0,12.0,0.0,114.0,0.0,2.0892,0.0,2.0,0.0,13.648393194707,5.32525951557093,9.0,0.0,4.0,2.2032,0.0,4.0,252.187994003296,40.62
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,170.6585,49.0,0.0,31.0,226.0,0.63265306122449,-3.49139999999999,4.0,0.0,7.0,50.0,27.5625,21.0,0.0,11.0,24.1229672532858,3.0,15.0,662.365983009338,301.45
+InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,47.441,13.0,6.0,3.0,58.0,0.230769230769231,0.702799999999999,2.0,1.0,2.0,11.0769230769231,5.671875,8.0,0.0,5.0,4.1522491349481,1.0,5.0,170.106996536255,74.58
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,42.1196,9.0,0.0,5.0,38.0,0.555555555555556,-1.51,1.0,0.0,1.0,10.0,5.76,7.0,0.0,2.0,5.53086419753086,0.0,3.0,150.137998580933,93.07
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,24.3822,7.0,0.0,1.0,30.0,0.142857142857143,0.7015,0.0,1.0,0.0,5.14285714285714,2.34375,4.0,0.0,3.0,1.18518518518519,0.0,3.0,92.0569982528687,32.67
+InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,113.7868,36.0,0.0,9.0,188.0,0.25,1.6927,1.0,2.0,1.0,26.0740740740741,9.14149821640904,12.0,0.0,9.0,3.8939967550027,1.0,9.0,432.254988670349,120.89
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,25.3196,9.0,6.0,0.0,42.0,0.0,0.0268999999999999,2.0,1.0,2.0,7.11111111111111,2.72222222222222,5.0,1.0,4.0,1.70414201183432,0.0,4.0,127.053997039795,66.24
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,22.3867,3.0,0.0,0.0,12.0,0.0,0.9134,2.0,0.0,2.0,4.0,1.33333333333333,2.0,0.0,2.0,0.0,0.0,2.0,70.0960006713867,62.65
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,57.6225,13.0,0.0,9.0,56.0,0.692307692307692,2.8607,0.0,0.0,0.0,14.0,8.32,8.0,3.0,4.0,7.04,0.0,4.0,273.394994735718,54.57
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,35.82,8.0,6.0,1.0,34.0,0.125,2.249,0.0,0.0,0.0,6.125,3.11111111111111,5.0,0.0,0.0,1.8,0.0,0.0,96.0879974365234,0.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,60.7471,17.0,15.0,0.0,84.0,0.0,2.4371,3.0,2.0,3.0,10.1730103806228,3.7856,7.0,0.0,1.0,1.64571428571429,0.0,1.0,186.152996063232,55.43
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,27.3466,6.0,0.0,2.0,24.0,0.333333333333333,0.0787,2.0,0.0,2.0,7.0,4.16666666666667,5.0,0.0,3.0,3.84,2.0,3.0,94.0489978790283,52.82
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,56.4481,16.0,10.0,3.0,76.0,0.1875,2.1201,2.0,2.0,1.0,11.484375,4.88842975206612,9.0,0.0,5.0,2.57142857142857,0.0,5.0,220.168997764587,138.14
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,58.317,18.0,6.0,2.0,88.0,0.111111111111111,1.2522,2.0,1.0,2.0,13.4320987654321,5.32544378698225,8.0,0.0,5.0,2.29072315558802,2.0,5.0,220.142994880676,82.25
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,30.9488,8.0,6.0,0.0,36.0,0.0,0.4709,2.0,1.0,2.0,6.125,2.52,4.0,0.0,4.0,1.8,0.0,4.0,124.123999595642,84.81
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,19.482,4.0,0.0,1.0,16.0,0.25,0.2294,0.0,0.0,0.0,5.0,2.25,3.0,0.0,3.0,4.0,0.0,3.0,68.0349988937378,32.67
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,56.2484,15.0,12.0,1.0,70.0,0.0666666666666667,3.0749,1.0,0.0,0.0,10.5155555555556,4.68,9.0,1.0,1.0,2.75,0.0,1.0,177.136995315552,26.02
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,29.9423,8.0,0.0,4.0,34.0,0.5,-0.5451,3.0,0.0,3.0,9.0,4.83950617283951,5.0,0.0,6.0,3.55555555555556,2.0,6.0,126.05099773407,96.98
+InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,214.172,57.0,18.0,18.0,274.0,0.315789473684211,9.41330000000001,0.0,0.0,0.0,41.6288088642659,19.921875,30.0,4.0,6.0,10.3105799175154,0.0,6.0,738.283981323242,59.08
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,40.6014,9.0,6.0,0.0,42.0,0.0,2.2306,1.0,0.0,0.0,7.11111111111111,2.72222222222222,5.0,1.0,1.0,1.70414201183432,0.0,1.0,133.536996841431,26.02
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,27.4046,6.0,0.0,1.0,30.0,0.166666666666667,1.5911,2.0,0.0,2.0,7.0,1.85185185185185,3.0,3.0,2.0,2.66666666666667,2.0,2.0,162.378995895386,40.46
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,78.0115,19.0,6.0,5.0,92.0,0.263157894736842,5.6015,0.0,0.0,0.0,17.0526315789474,7.1358024691358,9.0,4.0,4.0,4.23140495867769,0.0,4.0,356.89199256897,54.57
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,59.7725,15.0,11.0,2.0,70.0,0.133333333333333,1.6779,3.0,1.0,1.0,10.5155555555556,4.68,9.0,0.0,4.0,2.5344,0.0,5.0,196.193998336792,105.2
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,159.4301,49.0,16.0,10.0,242.0,0.204081632653061,4.3232,2.0,3.0,2.0,33.884214910454,14.6319444444444,20.0,0.0,9.0,6.43681025275899,0.0,9.0,568.367985725403,118.98
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,34.4975,7.0,0.0,4.0,28.0,0.571428571428571,2.102,2.0,0.0,2.0,8.0,5.14285714285714,6.0,0.0,2.0,7.2,1.0,2.0,102.071997642517,44.08
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,61.8308,18.0,10.0,3.0,86.0,0.166666666666667,2.8374,1.0,2.0,1.0,13.4320987654321,5.76,10.0,0.0,6.0,3.48444444444444,1.0,6.0,248.178997039795,145.57
+InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,107.8758,30.0,0.0,2.0,158.0,0.0666666666666667,4.9307,2.0,1.0,2.0,20.28,6.76801332778009,13.0,0.0,4.0,3.33615504566719,2.0,4.0,336.264991760254,65.18
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,23.9135,6.0,0.0,2.0,26.0,0.333333333333333,0.0924,2.0,0.0,2.0,7.0,3.06122448979592,4.0,0.0,5.0,2.66666666666667,1.0,5.0,98.0409984588623,76.75
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,37.4691,9.0,6.0,2.0,38.0,0.222222222222222,0.6499,2.0,0.0,1.0,7.11111111111111,3.92,6.0,0.0,2.0,2.3801652892562,0.0,2.0,112.090997695923,38.05
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,42.484,12.0,11.0,0.0,56.0,0.0,1.793,0.0,1.0,0.0,7.63888888888889,3.1640625,6.0,0.0,1.0,1.6,0.0,2.0,140.096996307373,30.21
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,10.819,3.0,0.0,0.0,12.0,0.0,0.0166,0.0,1.0,0.0,1.33333333333333,0.222222222222222,1.0,0.0,1.0,0.0,0.0,1.0,40.0209989547729,12.53
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,65.4841,18.0,15.0,0.0,90.0,0.0,2.7455,3.0,2.0,3.0,11.1111111111111,4.03292181069959,7.0,0.0,1.0,1.67521367521368,0.0,1.0,198.163995742798,55.43
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,44.9157,13.0,10.0,1.0,62.0,0.0769230769230769,1.9943,1.0,1.0,1.0,8.59171597633136,3.39506172839506,6.0,0.0,3.0,1.70132325141777,0.0,1.0,158.095996856689,74.5
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,52.2612,18.0,5.0,3.0,86.0,0.166666666666667,0.8105,1.0,2.0,1.0,13.4320987654321,5.76,10.0,0.0,7.0,3.48444444444444,1.0,6.0,232.110995292664,124.22
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,35.2668,8.0,6.0,0.0,36.0,0.0,0.851,2.0,0.0,0.0,6.125,2.52,4.0,0.0,2.0,1.48760330578512,0.0,2.0,100.079998016357,52.04
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,76.098,19.0,0.0,0.0,108.0,0.0,5.2415,0.0,0.0,0.0,12.0554016620499,2.93877551020408,6.0,7.0,0.0,0.900890548692904,0.0,0.0,368.280990600586,0.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,28.294,8.0,0.0,0.0,36.0,0.0,0.2506,0.0,0.0,0.0,6.125,2.52,5.0,0.0,2.0,1.8,0.0,2.0,104.063997268677,34.14
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,64.4645,19.0,10.0,4.0,90.0,0.210526315789474,3.3799,2.0,2.0,2.0,14.409972299169,6.43786982248521,9.0,0.0,4.0,3.75,1.0,4.0,240.129994392395,116.18
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,84.9705,21.0,12.0,4.0,100.0,0.19047619047619,3.0496,0.0,0.0,0.0,16.3718820861678,7.31985731272295,12.0,0.0,3.0,4.25,0.0,3.0,248.199994087219,23.55
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,21.44,3.0,0.0,1.0,10.0,0.333333333333333,1.464,0.0,0.0,0.0,4.0,3.0,3.0,2.0,0.0,4.0,0.0,0.0,94.9279975891113,0.0
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,34.7782,12.0,0.0,6.0,54.0,0.5,-6.879,1.0,0.0,4.0,13.0,6.45333333333333,6.0,0.0,3.0,8.33333333333333,0.0,6.0,182.066995620728,124.83
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,38.1994,10.0,0.0,5.0,44.0,0.5,0.229,2.0,0.0,2.0,11.0,5.625,6.0,0.0,7.0,3.78698224852071,0.0,5.0,154.064997673035,114.37
+InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,88.434,23.0,21.0,0.0,114.0,0.0,5.763,0.0,0.0,0.0,13.648393194707,5.32525951557093,9.0,0.0,0.0,2.11764705882353,0.0,0.0,240.219993591309,0.0
+InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,58.7824,16.0,11.0,2.0,76.0,0.125,2.6541,2.0,1.0,2.0,11.484375,4.88842975206612,9.0,0.0,3.0,2.76543209876543,0.0,2.0,214.184997558594,113.7
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,44.4134,11.0,6.0,1.0,52.0,0.0909090909090909,2.0086,1.0,0.0,0.0,9.09090909090909,3.6,6.0,0.0,3.0,2.21453287197232,0.0,1.0,144.088996887207,71.84
+InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,78.7584,22.0,11.0,4.0,110.0,0.181818181818182,1.5041,0.0,1.0,1.0,17.3553719008264,6.62993572084481,10.0,0.0,4.0,3.85484830458061,0.0,7.0,294.22699546814,95.75
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,104.9895,19.0,0.0,12.0,86.0,0.631578947368421,5.6195,0.0,0.0,0.0,20.0,10.6875,10.0,6.0,4.0,9.5625,0.0,4.0,682.492992401123,54.57
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,61.798,17.0,6.0,7.0,76.0,0.411764705882353,1.789,4.0,0.0,4.0,15.0588235294118,8.16326530612245,8.0,0.0,6.0,6.47933884297521,2.0,6.0,224.130994796753,106.62
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,22.3871,4.0,0.0,2.0,14.0,0.5,-0.3643,2.0,0.0,1.0,5.0,4.0,4.0,0.0,2.0,4.0,0.0,2.0,64.0469989776611,38.05
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,62.3804,16.0,12.0,2.0,74.0,0.125,3.7145,1.0,0.0,0.0,11.484375,5.36507936507936,10.0,1.0,2.0,3.5,0.0,2.0,209.5909948349,35.25
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,76.809,25.0,12.0,5.0,124.0,0.2,3.946,0.0,0.0,1.0,20.3136,8.13148283418554,12.0,4.0,4.0,5.25,0.0,3.0,354.602990150452,95.18
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,19.482,3.0,0.0,0.0,10.0,0.0,1.3824,0.0,0.0,0.0,4.0,3.0,3.0,2.0,0.0,4.0,0.0,0.0,94.9279975891113,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,44.1926,8.0,0.0,4.0,36.0,0.5,0.7472,2.0,0.0,2.0,9.0,3.92,4.0,2.0,2.0,2.0,2.0,2.0,251.860996246338,40.46
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,26.585,6.0,0.0,3.0,24.0,0.5,1.3404,0.0,0.0,0.0,7.0,4.16666666666667,5.0,0.0,3.0,6.0,0.0,1.0,94.0489978790283,38.66
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,25.534,4.0,0.0,1.0,16.0,0.25,1.8013,0.0,0.0,0.0,5.0,2.25,3.0,1.0,0.0,4.0,0.0,0.0,83.496997833252,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,20.8798,3.0,0.0,1.0,10.0,0.333333333333333,0.3736,1.0,0.0,1.0,4.0,3.0,3.0,1.0,1.0,4.0,1.0,1.0,119.924998283386,20.23
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,68.704,20.0,0.0,2.0,112.0,0.1,0.5641,0.0,0.0,2.0,15.39,4.01388888888889,6.0,6.0,2.0,1.36979785969084,0.0,4.0,384.812990188599,80.26
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,60.1294,15.0,12.0,3.0,66.0,0.2,3.1256,2.0,0.0,2.0,10.5155555555556,5.77777777777778,9.0,0.0,2.0,3.59183673469388,0.0,2.0,172.14599609375,24.06
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,58.1324,16.0,15.0,0.0,78.0,0.0,3.1682,1.0,1.0,0.0,9.2421875,3.53875236294896,7.0,0.0,1.0,1.546875,0.0,2.0,174.13799571991,39.16
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,58.58,17.0,0.0,8.0,78.0,0.470588235294118,-2.8439,5.0,0.0,5.0,18.0,8.99173553719008,10.0,0.0,10.0,5.68047337278106,5.0,10.0,250.101994514465,163.25
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,58.044,13.0,6.0,1.0,64.0,0.0769230769230769,4.9622,0.0,0.0,0.0,11.0769230769231,4.02216066481994,6.0,5.0,1.0,1.77514792899408,0.0,1.0,277.340992927551,9.23
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,56.502,12.0,6.0,0.0,60.0,0.0,5.607,0.0,0.0,0.0,10.0833333333333,3.39506172839506,5.0,6.0,0.0,1.5625,0.0,0.0,284.783992767334,0.0
+InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,84.717,24.0,11.0,9.0,110.0,0.375,2.4621,2.0,1.0,1.0,19.3263888888889,10.0957336108221,13.0,0.0,6.0,5.78566732412886,0.0,6.0,296.200993537903,100.99
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,48.6152,14.0,5.0,4.0,64.0,0.285714285714286,1.1273,3.0,1.0,3.0,12.0714285714286,5.77777777777778,9.0,0.0,6.0,4.38781163434903,1.0,5.0,192.089996337891,127.43
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,66.3554,19.0,16.0,1.0,92.0,0.0526315789473684,2.0479,2.0,2.0,2.0,12.0554016620499,4.93827160493827,9.0,0.0,2.0,2.29072315558802,0.0,3.0,212.17099571228,57.46
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,36.1544,7.0,0.0,4.0,28.0,0.571428571428571,0.5341,1.0,0.0,0.0,8.0,5.14285714285714,6.0,0.0,2.0,5.0,0.0,2.0,100.079998016357,29.26
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,64.1614,19.0,12.0,0.0,94.0,0.0,2.0442,1.0,0.0,0.0,12.0554016620499,4.59183673469388,8.0,0.0,3.0,1.96,0.0,3.0,214.158994674683,60.16
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,73.2131,20.0,12.0,3.0,98.0,0.15,2.5572,2.0,1.0,1.0,15.39,6.18549346016647,10.0,0.0,6.0,4.23140495867769,0.0,6.0,264.224996566772,106.35
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,21.963,5.0,0.0,2.0,20.0,0.4,0.693,0.0,0.0,0.0,6.0,3.2,4.0,0.0,2.0,5.33333333333333,0.0,2.0,80.0419979095459,26.3
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,60.7028,15.0,12.0,1.0,70.0,0.0666666666666667,2.518,2.0,0.0,0.0,10.5155555555556,4.68,9.0,0.0,2.0,2.75,0.0,2.0,172.14599609375,52.04
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,36.214,10.0,10.0,0.0,46.0,0.0,2.4328,0.0,1.0,0.0,5.76,2.31952662721893,4.0,0.0,0.0,0.996539792387543,0.0,1.0,112.086997032166,13.14
+InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,56.0101,16.0,15.0,0.0,78.0,0.0,2.1287,3.0,2.0,3.0,9.2421875,3.53875236294896,7.0,0.0,1.0,1.546875,0.0,1.0,174.141996383667,55.43
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,21.897,5.0,0.0,1.0,24.0,0.2,0.6732,0.0,0.0,0.0,6.0,1.63265306122449,3.0,0.0,3.0,5.33333333333333,0.0,3.0,104.085999488831,51.75
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,30.756,8.0,0.0,4.0,34.0,0.5,0.5878,0.0,1.0,0.0,6.125,3.11111111111111,6.0,0.0,2.0,1.8,0.0,2.0,104.063997268677,21.76
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,31.8654,7.0,0.0,4.0,28.0,0.571428571428571,0.1186,1.0,0.0,0.0,8.0,5.14285714285714,6.0,0.0,3.0,5.0,0.0,3.0,104.067997932434,46.33
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,24.6512,7.0,0.0,0.0,32.0,0.0,0.1765,0.0,1.0,0.0,5.14285714285714,1.85185185185185,3.0,0.0,2.0,0.96,0.0,2.0,90.0609979629517,20.31
\ No newline at end of file
diff --git a/cv/data/csv/MOU_topological.csv b/cv/data/csv/MOU_topological.csv
index 1da32ee..9499984 100644
--- a/cv/data/csv/MOU_topological.csv
+++ b/cv/data/csv/MOU_topological.csv
@@ -1,402 +1,402 @@
-SMILES,VPC-5,khs.sNH3,khs.aaS,khs.aaaC,khs.tN,VPC-6,MDEO-11,SP-7,khs.sssPbH,khs.sGeH3,khs.sCH3,MDEO-12,khs.ssS,ATSc1,khs.sPH2,khs.aaSe,Kier1,MDEN-33,ATSc2,khs.ssNH2,khs.dCH2,khs.dssS,khs.ssCH2,Kier2,khs.sssSiH,ATSc3,khs.sOH,Kier3,khs.tsC,ATSc4,SPC-4,khs.ssGeH2,ATSc5,khs.sssssP,topoShape,SPC-5,MDEC-33,SPC-6,khs.ddC,VP-0,khs.dSe,khs.sssGeH,VP-1,MDEC-34,VP-2,VCH-3,khs.ddssS,VC-3,khs.dsssP,VCH-4,VC-4,khs.ssSe,VP-3,fragC,MDEN-11,VCH-5,khs.aasC,VC-5,khs.ssBe,VP-4,khs.ssssGe,MDEN-12,VCH-6,VC-6,VP-5,MDEN-13,VCH-7,ECCEN,C3SP2,VP-6,SCH-3,khs.dO,C3SP3,MDEO-22,VP-7,khs.ssssPb,SCH-4,MDEC-11,khs.ssPH,khs.sF,SCH-5,khs.sssAs,C4SP3,khs.sSeH,khs.tCH,WPATH,SCH-6,MDEC-12,khs.sSnH3,khs.aaNH,VAdjMat,C2SP1,khs.sssdAs,khs.sSH,MDEC-13,khs.ssBH,khs.sI,C2SP2,geomShape,SCH-7,MDEC-14,khs.dS,khs.sssB,C2SP3,khs.ssssBe,ATSm1,MDEC-44,khs.sPbH3,khs.ssSnH2,ATSm2,khs.sAsH2,khs.ssssB,ATSp1,ATSm3,khs.dssC,khs.aasN,khs.aaCH,khs.dssSe,khs.ssssSi,ATSp2,khs.dNH,khs.ssssC,ATSm4,TopoPSA,ATSp3,ATSm5,PetitjeanNumber,MDEN-22,khs.ssPbH2,ATSp4,MDEN-23,khs.sBr,khs.ssAsH,khs.ssNH,ATSp5,WPOL,khs.ssssSn,khs.dsN,khs.sSiH3,MDEC-22,khs.ddssSe,khs.sssNH,khs.ddsN,SP-0,khs.aaN,C1SP1,SP-1,MDEC-23,khs.sssSnH,khs.aaO,C1SP2,SC-3,khs.sssN,SP-2,MDEC-24,C1SP3,SC-4,khs.ssSiH2,SP-3,khs.sCl,SC-5,khs.ssO,khs.sssP,SP-4,Zagreb,khs.dsCH,SC-6,khs.ssssN,SP-5,khs.sssssAs,VPC-4,khs.sLi,khs.sssCH,SP-6,khs.sNH2
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.025400809943676,0.0,0.0,5.0,0.0,-0.0081307040527463,0.0,2.0,0.0,0.0,2.25,0.0,-0.00440725963562727,0.0,4.0,0.0,-0.000162440846906975,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.62545728683472,0.0,0.0,1.61742353439331,0.0,1.13646697998047,0.0,0.0,0.231455028057098,0.0,0.0,0.0,0.0,0.375792592763901,61.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,1.41421353816986,0.0,0.0,3.32192802429199,0.0,0.0,0.0,1.41421353816986,0.0,0.0,2.0,0.605433464050293,0.0,0.0,0.0,0.0,0.0,0.0,12.7127532958984,0.0,0.0,0.0,5.95173740386963,0.0,0.0,209.404479980469,7.90347480773926,1.0,0.0,0.0,0.0,0.0,185.763259887695,0.0,0.0,3.95173740386963,0.0,159.014999389648,0.0,0.333333343267441,0.0,0.0,63.688159942627,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,2.0,0.40824830532074,0.0,1.80209517478943,0.0,0.0,0.0,0.0,0.816496610641479,1.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,0.163663417100906,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,1.26254642009735,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.116667233407497,0.0,0.0,6.0,0.0,-0.0204532295465469,0.0,0.0,0.0,2.0,3.20000004768372,0.0,-0.0550944581627846,0.0,3.0,0.0,-0.00328892027027905,0.577350258827209,0.0,0.0205029882490635,0.0,1.0,0.288675129413605,0.0,0.0,0.0,7.05337905883789,0.0,0.0,4.14090394973755,0.0,3.15693640708923,0.0,0.0,0.566946685314178,0.0,0.0,0.0,0.0,3.37808275222778,70.0299987792969,0.0,0.0,0.0,0.0,0.0,0.642857134342194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.64533132314682,0.0,0.0,0.0,0.0,1.0,0.0,100.228935241699,0.0,0.0,0.0,18.2570877075195,0.0,0.0,433.149627685547,23.9097633361816,0.0,0.0,0.0,0.0,0.0,403.634490966797,0.0,0.0,73.4994583129883,0.0,368.651885986328,19.6369514465332,0.5,0.0,0.0,222.678283691406,0.0,2.0,0.0,0.0,43.3590660095215,4.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.99156379699707,0.0,0.0,2.80806040763855,2.0,0.0,0.0,0.0,0.288675129413605,0.0,1.92166829109192,0.0,2.0,0.0,0.0,1.39384686946869,1.0,0.0,0.0,0.0,0.288675129413605,20.0,0.0,0.0,0.0,0.0,0.0,1.75631833076477,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,1.42181015014648,0.0,0.0,2.0,0.0,1.67777323722839,0.0,2.27184391021729,0.0,0.0,2.0,0.0,0.0,0.300049245357513,0.0,0.0,11.1111106872559,0.0,-0.193178653717041,0.0,0.0,0.0,0.0,4.03292179107666,0.0,-0.0100867655128241,0.0,1.76454293727875,0.0,0.0310797151178122,3.26379370689392,0.0,0.032345786690712,0.0,0.75,5.12007713317871,6.63197565078735,7.59804582595825,0.0,9.07369136810303,0.0,0.0,5.02280521392822,0.0,3.87142848968506,0.0,0.0,0.544305682182312,0.0,0.0,0.0,0.0,2.75342798233032,601.049987792969,0.0,0.0279508493840694,3.0,0.104772321879864,0.0,1.88050019741058,0.0,0.766309440135956,0.107306219637394,0.0,1.29223620891571,0.5,0.158119574189186,197.0,0.0,0.734294235706329,0.0,0.0,0.0,0.0,0.419887095689774,0.0,0.0,0.142857149243355,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,390.0,0.381648242473602,1.44903707504272,0.0,0.0,5.0,0.0,0.0,0.0,3.57098054885864,0.0,0.0,7.0,0.771183669567108,0.715386986732483,0.0,0.0,0.0,0.0,0.0,17.7999401092529,0.0,0.0,0.0,19.6618518829346,0.0,0.0,1084.53771972656,29.9080028533936,1.0,0.0,3.0,0.0,0.0,1310.79309082031,1.0,0.0,29.8803844451904,64.9000015258789,1947.7099609375,22.0494575500488,0.428571432828903,0.908560276031494,0.0,1839.71667480469,0.877205312252045,0.0,0.0,1.0,1317.435546875,27.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,11.2840929031372,2.0,0.0,7.66470384597778,6.98857831954956,0.0,0.0,1.0,1.29174244403839,1.0,7.31932067871094,0.0,1.0,0.0,0.0,6.49783277511597,0.0,0.393802672624588,0.0,0.0,5.37681531906128,90.0,0.0,0.0,0.0,4.59739637374878,0.0,1.09627652168274,0.0,0.0,3.23006272315979,0.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.624802708625793,0.0,0.0,0.0,0.0,0.60365754365921,0.0,0.770279943943024,,0.0,2.0,0.0,0.0,0.309429407119751,0.0,0.0,11.0769233703613,0.0,-0.176810875535011,0.0,1.0,0.0,1.0,5.671875,0.0,-0.0449164845049381,0.0,3.0,0.0,0.15249215066433,1.42534029483795,0.0,-0.120921172201633,0.0,1.0,2.22720551490784,1.65096366405487,2.5791871547699,0.0,8.04011154174805,0.0,0.0,4.13282871246338,0.0,2.68213486671448,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,1.82799136638641,573.02001953125,0.0,0.0,3.0,0.0138888889923692,0.0,1.1742707490921,0.0,0.0,0.0240562614053488,0.0,0.713634252548218,0.0,0.0366521999239922,151.0,1.0,0.349420428276062,0.0,0.0,0.0,0.333333343267441,0.167217239737511,,0.0,0.458566069602966,0.0,0.0,0.0,0.0,0.0,0.0,0.0,256.0,0.0680413842201233,3.90690088272095,0.0,0.0,4.70043992996216,0.0,0.0,0.0,2.62798619270325,0.0,0.0,6.0,0.758163273334503,0.144337564706802,0.0,0.0,0.0,1.0,0.0,14.5489377975464,0.0,,0.0,14.3283681869507,0.0,0.0,673.650634765625,17.3283672332764,0.0,0.0,3.0,0.0,0.0,735.050476074219,0.0,0.0,19.1028366088867,18.4599990844727,924.038940429688,15.6604595184326,0.5,0.0,,894.884338378906,0.0,0.0,0.0,0.0,641.37451171875,17.0,0.0,0.0,0.0,4.55655384063721,0.0,0.0,0.0,9.68179798126221,0.0,0.0,6.31239175796509,7.67819404602051,0.0,0.0,1.0,0.537457466125488,0.0,4.80440902709961,0.0,0.0,0.0,0.0,3.99413347244263,0.0,0.0833333358168602,2.0,0.0,3.13182878494263,58.0,1.0,0.0,0.0,2.22964811325073,0.0,0.492496848106384,0.0,0.0,1.31221628189087,0.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.237975254654884,0.0,0.0,6.0,0.0,-0.213312432169914,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.158799096941948,0.0,3.0,0.0,-0.0644742920994759,1.33333337306976,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.48935508728027,0.0,0.0,1.88910484313965,0.0,1.4707156419754,0.0,0.0,0.327116638422012,0.0,0.0,0.0,0.0,0.689666748046875,91.0299987792969,0.0,0.0,0.0,0.103509835898876,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.77766489982605,0.0,0.0,0.0,0.0,0.0,0.0,14.8472108840942,0.0,0.0,0.0,7.78238534927368,0.0,0.0,208.077880859375,11.9277238845825,1.0,0.0,0.0,0.0,0.0,196.128173828125,0.0,0.0,8.56765842437744,20.3099994659424,200.129608154297,0.0,0.333333343267441,0.0,0.0,107.417663574219,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,2.64273452758789,0.0,0.0,0.0,0.0,0.666666686534882,1.0,2.48803377151489,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.333333343267441,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,0.551853060722351,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.231603920459747,0.0,0.0,0.0,0.0,0.176676407456398,0.0,0.319035589694977,0.0,0.0,0.0,0.0,0.0,0.18249736726284,0.0,0.0,8.10000038146973,0.0,-0.0962546169757843,0.0,0.0,0.0,0.0,4.0,0.0,0.0246929880231619,1.0,2.28571438789368,0.0,-0.0789599865674973,1.08925569057465,0.0,0.091446541249752,0.0,1.0,1.33925569057465,1.0,1.37377345561981,0.0,5.22839212417603,0.0,0.0,2.71582722663879,0.0,1.6944066286087,0.0,0.0,0.133333340287209,0.0,0.0,0.0,0.0,1.04202055931091,199.039993286133,0.0,0.0,1.0,0.0166666675359011,0.0,0.569565117359161,0.0,0.894427180290222,0.0248451996594667,0.0,0.306654065847397,0.0,0.0124225998297334,90.0,1.0,0.0853803232312202,0.0,0.0,0.0,0.0,0.0333333350718021,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.0,0.102062076330185,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.80469673871994,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,11.8544330596924,0.0,0.0,0.0,11.1906356811523,0.0,0.0,431.847991943359,13.5502986907959,1.0,0.0,4.0,0.0,0.0,463.575469970703,0.0,0.0,13.0485763549805,71.5,552.149291992188,8.74410152435303,0.5,0.25,0.0,460.083465576172,0.0,0.0,0.0,0.0,255.005889892578,11.0,0.0,1.0,0.0,3.53277564048767,0.0,0.0,0.0,7.39734125137329,1.0,0.0,4.8425350189209,3.94154000282288,0.0,0.0,3.0,0.402368932962418,0.0,3.78362226486206,0.0,0.0,0.0,0.0,3.09851837158203,0.0,0.117851130664349,0.0,0.0,2.03653573989868,44.0,0.0,0.0,0.0,1.41711032390594,0.0,0.246518462896347,0.0,0.0,0.569035589694977,1.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.662076830863953,0.0,0.0,0.0,0.0,0.765955209732056,0.0,1.06531405448914,0.0,0.0,0.0,0.0,0.0,0.0341497547924519,0.0,0.0,11.484375,0.0,-0.0120241148397326,0.0,0.0,0.0,1.0,5.36507940292358,0.0,-0.00719576934352517,0.0,3.5,0.0,0.00160848628729582,1.62954914569855,0.0,0.0099826417863369,0.0,1.0,1.96420383453369,1.53261888027191,2.76322031021118,0.0,8.48060989379883,0.0,0.0,4.92719125747681,0.0,3.65994000434875,0.0,0.0,0.428152352571487,0.0,0.0,0.0,0.0,2.36768674850464,690.02001953125,0.100000001490116,0.0,4.0,0.0,0.0,1.50667929649353,0.0,0.0,0.0555555559694767,0.0,1.10662662982941,0.0,0.0713587254285812,240.0,2.0,0.493450403213501,0.0,0.0,0.0,0.0,0.27498596906662,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,404.0,0.16666667163372,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.712593555450439,0.284517794847488,0.0,0.0,0.0,1.0,0.0,15.7199764251709,0.0,0.0,0.0,16.3323707580566,0.0,0.0,912.585571289062,21.6647415161133,0.0,0.0,8.0,0.0,0.0,1017.81768798828,0.0,0.0,18.6647415161133,52.0400009155273,1303.4326171875,12.3323707580566,0.5,0.0,0.0,1125.32653808594,0.0,0.0,0.0,0.0,773.603576660156,18.0,0.0,0.0,0.0,11.8767204284668,0.0,0.0,0.0,10.6733617782593,0.0,0.0,7.23718357086182,14.3116302490234,0.0,0.0,0.0,0.985598564147949,0.0,6.48749780654907,0.0,0.0,0.0,0.0,4.93752384185791,0.0,0.0,0.0,0.0,3.60103964805603,74.0,0.0,0.0,0.0,3.21497464179993,0.0,0.612238883972168,0.0,0.0,1.65425360202789,2.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.100116394460201,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.315179973840714,0.0,0.0,5.14285707473755,0.0,-0.123790875077248,0.0,0.0,0.0,0.0,2.34375,0.0,-0.113162949681282,0.0,1.1851851940155,0.0,0.13036136329174,0.492799282073975,0.0,-0.0509975180029869,0.0,1.0,0.594861328601837,0.0,0.20412415266037,0.0,3.62589764595032,0.0,0.0,1.91954565048218,0.0,1.13327074050903,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,0.659336924552917,79.0199966430664,0.0,0.039283711463213,1.0,0.0,0.0,0.358319312334061,0.0,0.0,0.0226804614067078,0.0,0.084078885614872,0.0,0.00925925932824612,44.0,0.0,0.0185185186564922,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,43.0,0.102062076330185,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.102062076330185,0.0,0.0,0.0,3.0,0.0,8.54893779754639,0.0,0.0,0.0,7.99627590179443,0.0,0.0,216.849029541016,9.32836818695068,0.0,0.0,3.0,0.0,0.0,229.107192993164,0.0,0.0,5.10656118392944,30.2099990844727,260.798461914062,2.66418385505676,0.5,0.0,0.0,100.654312133789,0.0,0.0,0.0,0.0,39.8707580566406,4.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.11288404464722,0.0,0.0,3.4318516254425,2.82842707633972,0.0,1.0,1.0,0.20412415266037,0.0,2.55873084068298,0.0,1.0,0.0,0.0,2.05209517478943,0.0,0.0,0.0,0.0,1.41861128807068,30.0,1.0,0.0,0.0,0.492799282073975,0.0,0.106345199048519,0.0,0.0,0.20412415266037,0.0
-InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,0.694247782230377,0.0,0.0,0.0,0.0,0.634582579135895,0.111111111938953,1.36514818668365,0.0,0.0,1.0,0.40824830532074,0.0,0.535376489162445,0.0,0.0,16.3718814849854,0.0,-0.235154151916504,0.0,0.0,0.0,0.0,8.44444465637207,0.0,-0.0994371995329857,0.0,5.05785131454468,0.0,0.194078221917152,2.47415590286255,0.0,-0.223642662167549,0.0,1.0,3.28970122337341,2.8506121635437,3.91275858879089,0.0,10.7907609939575,0.0,0.0,5.84641981124878,0.0,3.88898468017578,0.0,0.0,0.348440557718277,0.0,0.0,0.0,0.0,2.55472803115845,776.059997558594,0.0,0.0,1.0,0.0308992341160774,0.0,1.53438186645508,0.0,0.0,0.0489014610648155,0.0,0.928833067417145,0.0,0.045953344553709,397.0,2.0,0.391619235277176,0.0,2.0,0.0,0.0,0.197994872927666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,956.0,0.170103460550308,1.2108815908432,0.0,0.0,5.32192802429199,0.0,0.0,0.0,1.12580001354218,0.0,0.0,7.0,0.801604390144348,0.223191991448402,0.0,0.0,0.0,0.0,0.0,23.4033718109131,0.0,0.0,0.0,23.3530979156494,0.0,0.0,1127.11010742188,30.2110366821289,4.0,0.0,4.0,0.0,0.0,1258.4560546875,0.0,0.0,31.4837837219238,,1595.05969238281,24.8203105926514,0.5,0.965489387512207,0.0,1509.5732421875,0.0,0.0,0.0,2.0,1138.25134277344,27.0,0.0,0.0,0.0,6.87584495544434,0.0,0.0,0.0,14.3720331192017,1.0,0.0,9.70270824432373,11.6394462585449,0.0,0.0,4.0,1.00886201858521,0.0,8.13096714019775,0.0,0.0,0.0,0.0,6.72186088562012,0.0,0.235702261328697,1.0,0.0,5.01123809814453,96.0,4.0,0.0,0.0,3.76481556892395,0.0,0.646697044372559,0.0,0.0,2.12914276123047,0.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,1.15270662307739,0.0,0.0,0.0,0.0,1.29520225524902,0.5,1.21269464492798,0.0,0.0,0.0,0.0,0.0,0.423909604549408,0.0,0.0,17.0526313781738,0.0,-0.160487040877342,0.0,0.0,0.0,5.0,9.03125,0.0,-0.164350301027298,1.0,5.87755107879639,0.0,0.148728415369987,2.52585816383362,0.0,0.00216780556365848,0.0,0.833333313465118,2.76043796539307,2.10257887840271,3.69580769538879,0.0,12.0700979232788,0.0,0.0,7.09253787994385,0.0,4.93624353408813,0.0,0.0,0.474745899438858,0.0,0.0,0.0,0.0,3.12122869491577,1027.06005859375,0.0,0.0,2.0,0.0587843731045723,0.0,2.16621041297913,0.0,0.0,0.0277777779847383,0.0,1.44670987129211,0.142857149243355,0.0320644564926624,317.0,1.0,0.788060188293457,0.0,1.0,0.0,0.0,0.385311663150787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,804.0,0.0833333358168602,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.818179786205292,0.107038088142872,0.0,0.0,0.0,2.0,0.0,36.6944198608398,0.0,0.0,0.0,24.2323989868164,0.0,0.0,1175.71276855469,30.3392391204834,1.0,0.0,4.0,0.0,0.0,1289.5498046875,0.0,0.0,32.1542167663574,66.5599975585938,1617.03442382812,31.9696884155273,0.454545468091965,0.0,0.0,1647.79052734375,0.0,0.0,0.0,0.0,1444.73779296875,25.0,0.0,0.0,0.0,11.577112197876,0.0,0.0,0.0,14.2507123947144,0.0,0.0,9.07891750335693,10.9631490707397,0.0,0.0,1.0,1.10649311542511,1.0,7.5752387046814,0.0,4.0,0.0,0.0,5.72019958496094,2.0,0.319035589694977,0.0,0.0,4.05061149597168,86.0,0.0,0.0,0.0,3.19717860221863,0.0,0.910252571105957,0.0,1.0,1.93070554733276,1.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,1.51242673397064,0.0,0.0,0.0,0.0,1.42923772335052,0.200000002980232,1.70861983299255,0.0,0.0,4.0,1.26491105556488,0.0,0.544975399971008,0.0,0.0,26.0357151031494,0.0,-0.3643958568573,0.0,0.0,0.0,10.0,15.7889270782471,0.0,0.196051120758057,0.0,10.053539276123,0.0,-0.035453774034977,2.93108129501343,0.0,-0.322182655334473,0.0,0.888888895511627,4.20715475082397,5.00828838348389,5.50676584243774,0.0,18.1681632995605,0.0,0.0,10.9991140365601,0.0,7.57551145553589,0.0,0.0,0.635919213294983,0.0,0.0,0.0,0.0,5.35370397567749,3600.0400390625,0.0,0.0,2.0,0.0448895953595638,0.0,3.17791032791138,0.0,0.0,0.0277777779847383,0.0,2.07339024543762,0.0,0.0277777779847383,690.0,2.0,1.06930863857269,0.0,2.0,2.0,0.200000002980232,0.457961708307266,0.0,0.0,0.544508993625641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2388.0,0.0833333358168602,8.30852031707764,0.0,0.0,5.80735492706299,0.0,0.0,0.0,3.53208184242249,0.0,0.0,4.0,0.946303427219391,0.0962250456213951,0.0,0.0,0.0,8.0,0.0,31.0978755950928,0.0,0.0,0.0,29.9925518035889,0.0,0.0,1593.48608398438,37.5414886474609,2.0,0.0,4.0,0.0,0.0,1729.32397460938,0.0,0.0,42.6492881774902,52.5999984741211,2116.28857421875,43.9776573181152,0.470588237047195,0.0,0.0,2239.41625976562,0.0,0.0,0.0,0.0,2128.32373046875,38.0,0.0,0.0,0.0,16.3074645996094,0.0,0.0,0.0,20.777811050415,0.0,0.0,13.5656108856201,19.6782150268555,0.0,0.0,2.0,1.15181839466095,0.0,10.5544385910034,0.0,6.0,0.0,0.0,8.48372745513916,0.0,0.248005643486977,2.0,0.0,6.11735105514526,124.0,0.0,0.0,0.0,4.73459577560425,0.0,1.36898148059845,0.0,2.0,2.94688487052917,0.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.147537589073181,0.0,0.0,3.20000004768372,0.0,-0.0772636160254478,0.0,0.0,0.0,2.0,1.44000005722046,0.0,0.0034948168322444,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97716236114502,0.0,0.0,1.76595902442932,0.0,1.03125095367432,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.594819009304047,101.01000213623,0.0,0.0680413842201233,0.0,0.0,0.0,0.340206921100616,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.176776692271233,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.343233495950699,0.0,0.0,0.0,0.0,1.0,0.0,5.77446889877319,0.0,0.0,0.0,5.66418409347534,0.0,0.0,156.441818237305,5.66418409347534,0.0,0.0,0.0,0.0,0.0,156.167953491211,0.0,0.0,0.0,13.1400003433228,155.737380981445,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,3.5355339050293,0.0,0.0,2.5,0.0,0.0,0.0,1.0,0.0,0.0,1.76776695251465,0.0,1.0,0.0,0.0,1.25,0.0,0.0,1.0,0.0,0.883883476257324,20.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,2.47072172164917,0.0,0.0,8.0,0.0,3.4527952671051,0.0,4.73219299316406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.534722328186,0.0,0.0,0.0,0.0,0.0,0.0,4.75,0.0,0.0,0.0,1.82082641124725,0.0,0.0,3.45332527160645,0.0,0.0,0.0,0.800000011920929,6.6857852935791,13.0823335647583,11.0974588394165,0.0,10.9282035827637,0.0,0.0,6.97008466720581,0.0,5.45373868942261,0.0,0.0,0.602670907974243,0.0,0.0,0.0,0.0,4.37090396881104,916.0,0.0,0.0,0.0,0.141056790947914,0.0,3.48949384689331,0.0,0.0,0.111542902886868,0.0,2.74007701873779,0.0,0.208587795495987,318.0,8.0,1.73870468139648,0.0,0.0,0.0,0.0,1.209477186203,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,680.0,0.307846754789352,0.0,0.0,0.0,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.855304419994354,0.675262272357941,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,24.0,0.0,0.0,1749.96716308594,36.0,0.0,0.0,12.0,0.0,0.0,2190.57788085938,0.0,0.0,40.0,0.0,3363.40087890625,35.0,0.444444447755814,0.0,0.0,3642.68139648438,0.0,0.0,0.0,0.0,2989.47094726562,40.0,0.0,0.0,0.0,17.6548461914062,0.0,0.0,0.0,13.1040830612183,0.0,0.0,9.91581630706787,31.8787746429443,0.0,0.0,0.0,1.16105437278748,0.0,9.12849235534668,0.0,0.0,0.0,0.0,8.62400817871094,0.0,0.372661560773849,0.0,0.0,8.1390266418457,120.0,0.0,0.0,0.0,7.58610868453979,0.0,1.51496601104736,0.0,0.0,5.71068239212036,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0791397169232368,0.0,0.0,4.16666650772095,0.0,-0.0437007546424866,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.000813454913441092,0.0,1.33333337306976,0.0,0.00331744039431214,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.33396482467651,0.0,0.0,1.84973108768463,0.0,1.02456390857697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.566487431526184,91.0100021362305,0.0,0.0,0.0,0.0,0.0,0.312602013349533,0.0,0.0,0.0286887660622597,0.0,0.172132596373558,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.125,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.445632696151733,0.0,0.0,0.0,0.0,0.0,0.0,6.35998821258545,0.0,0.0,0.0,6.33237028121948,0.0,0.0,211.321029663086,6.33237028121948,0.0,0.0,5.0,0.0,0.0,211.235198974609,0.0,0.0,3.16618514060974,12.8900003433228,211.081634521484,0.0,0.0,0.0,0.0,105.502426147461,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,4.24264049530029,1.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.06066012382507,24.0,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.524786233901978,0.0,0.0,0.0,0.0,0.638621687889099,0.0,0.0680413842201233,0.0,0.0,2.0,0.0,0.0,0.0171017944812775,0.0,0.0,7.11111116409302,0.0,-0.00756432581692934,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.000468422949779779,0.0,1.70414197444916,0.0,0.00116423820145428,1.47827804088593,0.0,-0.0036170668900013,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,5.80940103530884,0.0,0.0,3.02670907974243,0.0,2.36004233360291,0.0,0.0,0.394337564706802,0.0,0.0,0.0,0.0,1.43473982810974,328.010009765625,0.0,0.0,3.0,0.0481125228106976,0.0,0.759900152683258,0.0,0.0,0.0240562614053488,0.0,0.524786233901978,0.0,0.0620014108717442,67.0,2.0,0.148059085011482,0.0,0.0,0.0,0.0,0.0138888889923692,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,2.44948983192444,0.0,0.0,4.16992521286011,0.0,0.0,0.0,2.80396580696106,0.0,0.0,4.0,0.518728017807007,0.20412415266037,0.0,0.0,0.0,0.0,0.0,9.35998821258545,0.0,0.0,0.0,9.16618537902832,0.0,0.0,475.755249023438,12.3323707580566,0.0,0.0,3.0,0.0,0.0,513.632202148438,0.0,0.0,10.498556137085,26.0200004577637,646.986633300781,4.33237028121948,0.400000005960464,0.0,0.0,496.295166015625,0.0,0.0,0.0,0.0,175.91911315918,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,2.0,0.0,0.0,2.86036610603333,0.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.602670907974243,0.0,0.0,0.504473328590393,1.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1.22328150272369,0.0,0.0,0.0,0.0,1.46049082279205,0.0,1.40283596515656,0.0,0.0,1.0,0.0,0.0,0.291793048381805,0.0,0.0,17.3553714752197,0.0,-0.149667173624039,0.0,0.0,0.0,4.0,9.90397834777832,0.0,-0.101993225514889,0.0,6.328125,0.0,0.203186631202698,1.83813297748566,0.0,-0.0878813937306404,0.0,1.0,2.53463435173035,0.793700516223907,3.28742074966431,0.0,13.1686353683472,0.0,0.0,7.84575653076172,0.0,5.4960994720459,0.0,0.0,0.497566133737564,0.0,0.0,0.0,0.0,3.62700366973877,1516.03002929688,0.0,0.0,2.0,0.0912870913743973,0.0,2.43783378601074,0.0,0.0,0.0641500279307365,0.0,1.68254327774048,0.0,0.0357750318944454,406.0,1.0,0.754867374897003,0.0,0.0,0.0,0.0,0.424824833869934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1046.0,0.20412415266037,2.95595955848694,0.0,0.0,5.39231729507446,0.0,0.0,0.0,1.19055080413818,0.0,0.0,11.0,0.632685244083405,0.144337564706802,0.0,0.0,0.0,1.0,0.0,29.8472099304199,0.0,0.0,0.0,25.1144771575928,0.0,0.0,1308.46594238281,30.6127548217773,0.0,0.0,10.0,0.0,0.0,1435.625,0.0,0.0,30.3243846893311,12.4700002670288,1773.15185546875,28.3983058929443,0.5,0.0,0.0,1732.89318847656,0.0,0.0,0.0,0.0,1542.24584960938,26.0,0.0,0.0,0.0,19.996166229248,0.0,0.0,0.0,14.9160032272339,0.0,0.0,10.2920246124268,11.8647785186768,0.0,0.0,0.0,0.810617208480835,1.0,8.34716320037842,0.0,5.0,0.0,0.0,6.58003330230713,1.0,0.117851130664349,1.0,0.0,5.06657266616821,98.0,0.0,0.0,0.0,4.03001117706299,0.0,1.02442514896393,0.0,1.0,2.12191319465637,0.0
-InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,11.7351980209351,0.0,0.0,0.0,0.0,16.5510921478271,0.34456667304039,5.29202651977539,0.0,0.0,4.0,0.766309440135956,0.0,0.539937973022461,0.0,0.0,20.8778686523438,0.0,-0.214192807674408,0.0,0.0,0.0,5.0,6.50892877578735,0.0,-0.0642691105604172,0.0,2.5592212677002,0.0,0.102373585104942,9.49624252319336,0.0,-0.143757075071335,0.0,1.0,17.2373962402344,12.9276208877563,26.6654853820801,0.0,18.3438720703125,0.0,0.0,11.2817268371582,9.97608375549316,10.8755655288696,0.235702261328697,0.0,2.52151727676392,0.0,0.235702261328697,0.221479803323746,0.0,9.59222602844238,3032.05004882812,0.0,0.131094351410866,0.0,1.21141815185547,0.0,8.29401969909668,0.0,0.0,0.692025065422058,0.295956462621689,6.28064918518066,0.0,1.61046206951141,583.0,1.0,4.83944416046143,0.235702261328697,3.0,6.0,0.0,3.42200231552124,0.0,0.253933906555176,1.01290941238403,0.0,0.0,0.140210166573524,0.0,2.0,0.0,0.0,1908.0,0.877354860305786,5.95322942733765,0.0,0.0,5.85798120498657,0.0,0.0,0.0,8.54514408111572,0.0,0.0,5.0,0.802102744579315,2.28262734413147,3.73503279685974,0.0,0.0,5.0,0.0,39.8106307983398,1.10520946979523,0.0,0.0,36.6121978759766,0.0,0.0,2815.54077148438,60.6667709350586,5.0,0.0,0.0,0.0,0.0,3640.38134765625,0.0,3.0,77.2826919555664,60.439998626709,5842.42822265625,77.7437896728516,0.5,0.0,0.0,6851.65673828125,0.0,0.0,0.0,0.0,5960.90869140625,67.0,0.0,0.0,0.0,5.746901512146,0.0,0.0,0.0,20.9303569793701,0.0,0.0,13.5590391159058,21.3274383544922,0.0,0.0,1.0,3.60888528823853,0.0,14.1850090026855,7.43776512145996,4.0,0.270455896854401,0.0,12.4316234588623,1.0,1.89138031005859,1.0,0.0,11.31077003479,178.0,2.0,0.488211423158646,0.0,9.2979154586792,0.0,6.72138071060181,0.0,5.0,7.01617193222046,0.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.431605368852615,0.0,0.0,0.0,0.0,0.556940138339996,0.0,0.0,0.0,0.0,4.0,0.333333343267441,0.0,0.252092689275742,0.0,0.0,9.0,0.0,-0.0883537828922272,0.0,0.0,0.0,1.0,3.23966932296753,0.0,-0.118175946176052,1.0,8.0,0.0,0.0974648296833038,1.03867518901825,0.0,-0.000637492572423071,0.0,0.666666686534882,0.827350258827209,0.0,1.44337570667267,0.0,6.6399188041687,0.0,0.0,3.23659682273865,0.333333343267441,3.27239799499512,0.0,0.0,1.29494667053223,0.0,0.0,0.20412415266037,0.0,0.757548272609711,504.019989013672,0.0,0.0,0.0,0.0,0.0,0.370601147413254,0.0,0.0,0.0,0.0,0.361803412437439,0.0,0.0,65.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.89736664295197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,98.0,0.0,1.47557592391968,0.0,0.0,4.16992521286011,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.716614246368408,0.0,2.82842707633972,0.0,0.0,1.0,0.0,10.5489377975464,0.0,0.0,0.0,8.99627590179443,0.0,0.0,354.895294189453,12.9925518035889,0.0,0.0,0.0,0.0,0.0,354.005828857422,0.0,1.0,7.10656118392944,29.4599990844727,418.068145751953,5.33209180831909,0.400000005960464,0.0,0.0,240.808975219727,0.0,0.0,0.0,0.0,195.77961730957,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.49156379699707,0.0,0.0,3.91650223731995,1.0,0.0,0.0,0.0,1.96890842914581,0.0,4.49318218231201,0.5,5.0,0.353553384542465,0.0,1.47168779373169,0.0,0.0,1.0,0.0,0.721687853336334,38.0,0.0,0.0,0.0,0.866025388240814,0.0,0.507548272609711,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.201686650514603,0.0,0.0,4.0,0.0,-0.0500885471701622,0.0,0.0,0.0,1.0,3.0,0.0,-0.0941426753997803,0.0,4.0,0.0,0.0433878935873508,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.82659864425659,0.0,0.0,1.44573426246643,0.0,0.629576742649078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.188982233405113,24.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.608465433120728,0.0,0.0,0.0,0.0,0.0,0.0,12.4872226715088,0.0,0.0,0.0,5.28382921218872,0.0,0.0,92.2391052246094,4.28382921218872,0.0,0.0,0.0,0.0,0.0,73.0770034790039,0.0,0.0,3.93198561668396,17.0699996948242,42.6243476867676,0.0,0.333333343267441,0.0,0.0,15.6424789428711,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.954395353794098,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.249357908964157,0.0,0.0,7.0,0.0,-0.0902454033493996,0.0,0.0,0.0,0.0,1.85185182094574,0.0,-0.121731474995613,0.0,2.66666674613953,0.0,0.0872979238629341,2.5980761051178,0.0,0.0,0.0,0.5,0.577350258827209,0.0,0.0,0.0,6.74681758880615,0.0,0.0,3.29882264137268,1.0,4.30751323699951,0.0,0.0,2.21354651451111,0.0,0.0,0.420848786830902,0.0,2.22692251205444,7.05000019073486,0.0,0.0,0.0,1.43159306049347,0.0,0.0,0.0,0.0,0.0,0.541091322898865,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.597106635570526,0.0,0.0,0.0,0.0,0.0,0.0,45.5637664794922,0.0,0.0,0.0,15.7586870193481,0.0,0.0,522.301208496094,49.6097030639648,0.0,0.0,0.0,0.0,0.0,541.497863769531,0.0,1.0,52.2765197753906,0.0,628.735656738281,0.0,0.333333343267441,0.0,0.0,319.885223388672,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,2.94337558746338,0.0,0.0,0.0,0.0,1.65470051765442,0.0,3.52072596549988,0.0,2.0,0.288675129413605,0.0,1.73205077648163,5.0,0.866025388240814,0.0,0.0,0.0,30.0,0.0,0.288675129413605,0.0,0.0,0.0,3.78763914108276,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,2.15419459342957,0.0,0.0,0.0,0.0,2.43075942993164,0.200000002980232,2.03636264801025,0.0,0.0,2.0,0.0,1.0,0.514551281929016,0.0,0.0,20.3136005401611,0.0,-0.298069924116135,0.0,0.0,0.0,4.0,10.222222328186,0.0,0.0763043835759163,2.0,6.68244552612305,0.0,-0.0740996673703194,3.09129285812378,0.0,-0.0252956040203571,0.0,1.0,4.48162126541138,6.06963872909546,5.8220682144165,0.0,15.3626708984375,0.0,0.0,9.23006629943848,0.0,7.09303569793701,0.0,0.0,0.891886651515961,0.0,0.0,0.0,0.0,4.89977693557739,1752.07995605469,0.0,0.0,3.0,0.104443646967411,0.0,3.43097805976868,0.0,0.0,0.0535190440714359,0.0,2.27854037284851,0.0,0.141539007425308,531.0,2.0,1.42005097866058,0.0,0.0,0.0,0.0,0.865180850028992,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1525.0,0.136082768440247,2.4551637172699,0.0,0.0,5.58496236801147,0.0,0.0,0.0,3.82938742637634,0.0,0.0,4.0,0.672004699707031,0.348461717367172,0.0,0.0,0.0,1.0,0.0,40.8293952941895,0.0,0.0,0.0,32.2849731445312,0.0,0.0,1750.42810058594,46.3916473388672,2.0,0.0,3.0,0.0,0.0,1975.638671875,0.0,0.0,47.460319519043,114.540000915527,2582.20556640625,48.7376441955566,0.5,1.59817707538605,0.0,2561.267578125,0.0,0.0,0.0,2.0,2231.0625,33.0,0.0,2.0,0.0,4.02204656600952,0.0,0.0,0.0,17.5267333984375,0.0,0.0,11.4904022216797,11.4985065460205,0.0,0.0,2.0,1.58041763305664,0.0,10.1321659088135,0.0,6.0,0.0,0.0,7.76786422729492,1.0,0.232307806611061,0.0,0.0,5.99651432037354,116.0,0.0,0.0,0.0,4.55765247344971,0.0,1.62367284297943,0.0,2.0,2.96308016777039,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0986404120922089,0.0,0.0,5.0,0.0,-0.0489691384136677,0.0,0.0,0.0,0.0,2.25,0.0,0.00138602964580059,1.0,4.0,0.0,-0.00173709692899138,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.97177743911743,0.0,0.0,1.20541250705719,0.0,0.676313042640686,0.0,0.0,0.100000001490116,0.0,0.0,0.0,0.0,0.186834469437599,80.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.570554733276367,0.0,0.0,0.0,0.0,0.0,0.0,6.49444532394409,0.0,0.0,0.0,4.85826539993286,0.0,0.0,117.556098937988,5.21792840957642,1.0,0.0,0.0,0.0,0.0,102.004386901855,0.0,0.0,2.719651222229,58.6100006103516,90.8186492919922,0.0,0.333333343267441,0.0,0.0,38.1896934509277,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,0.0,0.0,0.0,1.0,0.40824830532074,0.0,1.80209517478943,0.0,1.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.590509176254272,0.0,0.0,0.0,0.0,0.621011316776276,0.0,0.0680413842201233,0.0,0.0,2.0,0.0,0.0,0.0173182040452957,0.0,0.0,7.11111116409302,0.0,-0.00708272028714418,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.000214335726923309,0.0,1.70414197444916,0.0,-0.00383385550230742,1.47827804088593,0.0,0.00516740651801229,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,5.80940103530884,0.0,0.0,3.02670907974243,0.0,2.36004233360291,0.0,0.0,0.394337564706802,0.0,0.0,0.0,0.0,1.42530250549316,328.010009765625,0.0,0.0,3.0,0.0481125228106976,0.0,0.825623095035553,0.0,0.0,0.0240562614053488,0.0,0.459063321352005,0.0,0.0620014108717442,67.0,2.0,0.165669485926628,0.0,0.0,0.0,0.0,0.0138888889923692,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,2.33481526374817,0.0,0.0,4.16992521286011,0.0,0.0,0.0,2.94168281555176,0.0,0.0,4.0,0.532199442386627,0.20412415266037,0.0,0.0,0.0,0.0,0.0,9.35998821258545,0.0,0.0,0.0,9.16618537902832,0.0,0.0,476.004455566406,12.3323707580566,0.0,0.0,3.0,0.0,0.0,513.930419921875,0.0,0.0,10.498556137085,26.0200004577637,647.2998046875,4.16618537902832,0.400000005960464,0.0,0.0,496.706481933594,0.0,0.0,0.0,0.0,177.267486572266,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,2.0,0.0,0.0,2.86036610603333,0.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.59795218706131,0.0,0.0,0.504473328590393,1.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,12.0242528915405,0.0,0.0,0.0,0.0,16.3666038513184,0.0,6.51268815994263,0.0,0.0,5.0,0.5,0.0,0.461381554603577,0.0,0.0,35.3107643127441,0.0,-0.227630451321602,0.0,0.0,0.0,15.0,15.4799995422363,0.0,-0.0861458033323288,0.0,7.84765625,0.0,0.133353546261787,8.62204551696777,0.0,-0.0011835447512567,0.0,0.923076927661896,14.8657922744751,9.73582553863525,20.7547798156738,0.0,29.7734088897705,0.0,0.0,19.0037002563477,5.75059032440186,16.6085777282715,0.0,0.0,3.03668212890625,0.0,0.0,0.219913199543953,0.0,13.2548694610596,8924.0498046875,0.0,0.0833333358168602,2.0,0.972487211227417,0.0,10.9536046981812,0.0,0.0,0.399425983428955,0.179558381438255,8.23471736907959,0.0,0.893241763114929,1761.0,4.0,6.18428897857666,0.0,1.0,4.0,0.0,4.45480728149414,0.0,0.0,1.54697179794312,0.0,0.0,0.0833333358168602,0.0,1.0,0.0,0.0,8379.0,0.47696790099144,12.0341920852661,0.0,0.0,6.45943164825439,0.0,0.0,0.0,8.45406913757324,0.0,0.0,7.0,0.814379096031189,1.06582605838776,2.24225974082947,0.0,0.0,12.0,0.0,61.3344345092773,0.25,0.0,0.0,53.398307800293,0.0,0.0,3793.55859375,76.6710510253906,4.0,0.0,4.0,0.0,0.0,4542.79345703125,0.0,1.0,85.8773727416992,29.5400009155273,6729.41943359375,87.6298675537109,0.479999989271164,0.0,0.0,7348.12646484375,0.0,0.0,0.0,0.0,6702.08447265625,79.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.4845523834229,0.0,0.0,21.0837211608887,38.9654388427734,0.0,0.0,1.0,3.69371318817139,1.0,19.522518157959,7.5461630821228,9.0,0.235702261328697,0.0,16.3239517211914,2.0,1.10567438602448,1.0,0.0,14.0724639892578,236.0,2.0,0.203263133764267,0.0,11.1420593261719,0.0,7.09309577941895,0.0,5.0,8.44656085968018,0.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.643812596797943,0.0,0.0,0.0,0.0,0.595945954322815,0.0,1.09054040908813,,0.0,1.0,0.0,0.0,0.301699161529541,0.0,0.0,8.59171581268311,0.0,-0.233780384063721,0.0,0.0,0.0,3.0,3.80622839927673,0.0,0.0791313424706459,0.0,1.85950410366058,0.0,0.00869257375597954,1.32770919799805,0.0,-0.00417374027892947,0.0,0.75,2.12406396865845,1.65096366405487,2.34669089317322,0.0,7.16986751556396,0.0,0.0,4.28429269790649,0.0,2.93761372566223,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,1.9756555557251,493.019989013672,0.0,0.0294627826660872,3.0,0.0138888889923692,0.0,1.38513076305389,0.0,0.0,0.0580769516527653,0.0,0.811331570148468,0.0,0.0647992268204689,140.0,1.0,0.448507010936737,0.0,0.0,0.0,0.5,0.258580714464188,,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,197.0,0.234708055853844,1.86186528205872,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.669432938098907,0.0,0.0,5.0,0.829864978790283,0.310301214456558,0.0,0.0,0.0,2.0,0.0,13.5489377975464,0.0,,0.0,14.3283681869507,0.0,0.0,613.731811523438,19.1028366088867,0.0,0.0,3.0,0.0,0.0,692.272216796875,0.0,0.0,15.3283681869507,18.4599990844727,906.129028320312,10.9962759017944,0.428571432828903,0.0,,735.337097167969,0.0,0.0,0.0,0.0,485.552154541016,14.0,0.0,0.0,0.0,5.57554531097412,0.0,0.0,0.0,8.38890552520752,0.0,0.0,5.89817810058594,8.83114051818848,0.0,0.0,0.0,0.537457466125488,0.0,4.91881608963013,0.0,1.0,0.0,0.0,4.09520864486694,0.0,0.0833333358168602,2.0,0.0,3.47019290924072,60.0,0.0,0.0,0.0,2.41545534133911,0.0,0.473270982503891,0.0,0.0,1.60457706451416,0.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,3.44091868400574,0.0,0.0,0.0,0.0,4.74156284332275,0.200000002980232,2.53844237327576,0.0,0.0,0.0,0.0,0.0,0.302769124507904,0.0,0.0,13.9591836929321,0.0,-0.0717527121305466,0.0,0.0,0.0,0.0,5.080078125,0.0,0.0102145653218031,0.0,2.08601188659668,0.0,-0.0514332093298435,4.3491005897522,0.0,-0.180026113986969,0.0,1.0,7.69994640350342,17.2629127502441,12.7544097900391,0.0,12.7085199356079,0.0,0.0,7.06558513641357,0.0,5.91639375686646,0.0,0.0,1.01051509380341,0.0,0.0,0.0,0.0,4.4208607673645,442.049987792969,0.0,0.0,7.0,0.262178868055344,0.0,3.58255457878113,0.0,0.0,0.0614449754357338,0.0,2.28682661056519,0.0,0.17352993786335,250.0,4.0,1.42971575260162,0.0,2.0,0.0,0.0,0.776680588722229,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,592.0,0.16573129594326,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.885336756706238,0.453905135393143,0.0,0.0,0.0,0.0,0.0,107.425109863281,0.0,0.0,0.0,33.1357192993164,0.0,0.0,1727.15197753906,56.2714385986328,2.0,0.0,5.0,0.0,0.0,2103.46752929688,0.0,0.0,76.1769180297852,60.1599998474121,3153.36572265625,118.756385803223,0.5,0.0,0.0,3470.5986328125,0.0,2.0,0.0,0.0,2836.1240234375,38.0,0.0,0.0,0.0,3.81983685493469,0.0,0.0,0.0,13.7316865921021,0.0,0.0,9.01974487304688,14.0497217178345,0.0,0.0,0.0,1.54314255714417,0.0,8.53448677062988,0.0,0.0,0.0,0.0,7.78956651687622,0.0,0.656827688217163,0.0,0.0,6.83024263381958,106.0,0.0,0.0,0.0,5.66599321365356,0.0,2.17456483840942,0.0,0.0,3.65047097206116,1.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.43373367190361,0.0,0.0,0.0,0.0,0.356309950351715,0.0,0.144337564706802,0.0,0.0,1.0,0.0,0.0,0.186346635222435,0.0,0.0,8.10000038146973,0.0,-0.0911379382014275,0.0,0.0,0.0,0.0,3.40828394889832,0.0,-0.0213753432035446,0.0,1.99111115932465,0.0,0.0269944109022617,1.40924251079559,0.0,-0.0351531729102135,0.0,1.0,1.94750583171844,1.65096366405487,2.06838130950928,0.0,5.79499959945679,0.0,0.0,2.92775654792786,0.0,2.00138759613037,0.0,0.0,0.23848395049572,0.0,0.0,0.0,0.0,1.2537579536438,310.029998779297,0.25,0.0,3.0,0.0196418557316065,0.0,0.752830326557159,0.0,0.0,0.0240562614053488,0.0,0.381072014570236,0.0,0.0375987067818642,84.0,0.0,0.162390694022179,0.0,0.0,0.0,0.0,0.0253119710832834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,116.0,0.0680413842201233,0.825481832027435,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.965489387512207,0.0,0.0,6.0,0.777408599853516,0.184195280075073,0.0,0.0,0.0,0.0,0.0,11.4944448471069,0.0,0.0,0.0,10.9965543746948,0.0,0.0,481.896209716797,14.3289251327515,0.0,0.0,3.0,0.0,0.0,524.850402832031,0.0,0.0,13.8823909759521,61.2700004577637,662.774597167969,8.19063568115234,0.5,0.0,0.0,554.458435058594,0.0,0.0,0.0,0.0,267.417816162109,12.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,7.56047773361206,0.0,0.0,4.73638200759888,5.85380077362061,0.0,0.0,0.0,0.6910440325737,0.0,4.06383609771729,0.0,0.0,0.0,0.0,3.13352584838867,0.0,0.117851130664349,1.0,0.0,2.33458280563354,46.0,0.0,0.0,0.0,1.39430165290833,0.0,0.388455599546432,0.0,0.0,0.830066502094269,2.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.491504997014999,0.0,0.0,0.0,0.0,0.390184938907623,0.5,0.240562617778778,0.0,0.0,1.0,0.0,0.0,0.0564448907971382,0.0,0.0,8.10000038146973,0.0,-0.00296586193144321,0.0,0.0,0.0,0.0,3.40828394889832,0.0,-0.0134109333157539,0.0,1.99111115932465,0.0,-0.00380472932010889,1.49826681613922,0.0,-0.00809740088880062,0.0,0.666666686534882,2.17455840110779,1.0,2.13370633125305,0.0,5.57311105728149,0.0,0.0,2.91610550880432,0.0,2.04359650611877,0.0,0.0,0.246155083179474,0.0,0.0,0.0,0.0,1.31215047836304,199.029998779297,0.0,0.0,2.0,0.0480260848999023,0.0,0.768270313739777,0.0,0.0,0.0277777779847383,0.0,0.382261961698532,0.0,0.0402003787457943,76.0,1.0,0.118254981935024,0.0,2.0,0.0,0.0,0.0327086187899113,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.0,0.0833333358168602,1.3731781244278,0.0,0.0,4.32192802429199,0.0,0.0,0.0,1.41421353816986,0.0,0.0,5.0,0.567712366580963,0.131445854902267,0.0,0.0,0.0,0.0,0.0,11.9089260101318,0.0,0.0,0.0,11.2731170654297,0.0,0.0,416.365631103516,14.7710237503052,0.0,0.0,4.0,0.0,0.0,455.863525390625,0.0,0.0,13.8269233703613,34.1399993896484,567.701110839844,10.1587371826172,0.400000005960464,0.0,0.0,467.438720703125,0.0,0.0,0.0,0.0,224.225357055664,12.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,1.0,7.56047773361206,0.0,0.0,4.71521425247192,4.29827976226807,0.0,0.0,0.0,0.705118358135223,0.0,4.16961240768433,0.0,1.0,0.0,0.0,3.03412985801697,0.0,0.232307806611061,0.0,0.0,2.33534574508667,46.0,0.0,0.0,0.0,1.34171581268311,0.0,0.463156819343567,0.0,0.0,0.565641164779663,0.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.329927980899811,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.5,0.0,0.57679146528244,0.0,0.0,8.0,0.0,-0.616615951061249,0.0,0.0,0.0,0.0,3.11111116409302,0.0,0.647864699363708,0.0,2.22222232818604,0.0,-0.425905048847198,2.03033018112183,0.0,0.106260575354099,0.0,1.0,1.81066012382507,0.0,0.0,0.0,5.30414915084839,0.0,0.0,2.3207380771637,0.0,1.49315094947815,0.0,0.0,0.182665541768074,1.0,0.0,0.0186432246118784,0.0,1.00673413276672,200.050003051758,0.0,0.0,0.0,0.0,0.0,0.33557802438736,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.0,0.0,0.0,0.0,1.0,0.0,1.5,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.730936050415039,0.0,0.0,0.0,0.0,0.0,0.0,16.7482891082764,0.0,0.0,0.0,17.7372817993164,0.0,0.0,122.145515441895,18.3833332061768,0.0,0.0,0.0,0.0,0.0,117.8623046875,0.0,0.0,11.9888277053833,54.5699996948242,136.361541748047,3.0,0.5,0.0,0.0,120.719718933105,0.0,0.0,0.0,0.0,42.1228370666504,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.62132024765015,0.0,0.0,3.6819806098938,0.0,0.0,0.0,0.0,0.926776707172394,0.0,2.87132024765015,0.0,0.0,0.176776692271233,0.0,2.56066012382507,0.0,0.0,3.0,0.0,0.75,32.0,0.0,0.0,0.0,0.0,0.0,0.410997480154037,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.758583724498749,0.0,0.0,0.0,0.0,0.779020667076111,1.5,0.378354996442795,0.0,0.0,0.0,0.0,0.0,0.22983606159687,0.0,0.0,9.09090900421143,0.0,-0.199945762753487,0.0,0.0,0.0,5.0,3.59999990463257,0.0,0.126803621649742,1.0,3.78698229789734,0.0,-0.0253921505063772,1.00310969352722,0.0,-0.0150663023814559,0.0,1.0,1.82685959339142,0.0,2.03098368644714,0.0,6.74370431900024,0.0,0.0,4.63450241088867,0.0,3.59427690505981,0.0,1.0,0.439539194107056,0.0,0.0,0.0323152802884579,0.0,2.2754909992218,466.049987792969,0.0,0.0,0.0,0.0,0.0,1.80025029182434,0.0,0.0,0.102062076330185,0.0,1.25003123283386,0.0,0.0510310381650925,103.0,0.0,0.450892895460129,0.0,2.0,0.0,0.0,0.246660634875298,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,160.0,0.102062076330185,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.805258572101593,0.0721687823534012,0.0,0.0,0.0,6.0,0.0,19.8111476898193,0.0,0.0,0.0,20.9488468170166,0.0,0.0,660.000671386719,20.9859600067139,0.0,0.0,0.0,0.0,0.0,706.84814453125,0.0,0.0,14.6682167053223,74.7799987792969,907.137756347656,14.4983072280884,0.5,0.0,0.0,643.481872558594,0.0,0.0,0.0,1.0,495.44091796875,10.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,8.31999111175537,0.0,0.0,5.07829809188843,3.04182171821594,0.0,0.0,0.0,1.76478433609009,0.0,5.26882028579712,0.0,0.0,0.353553384542465,0.0,2.62579250335693,0.0,0.0,0.0,0.0,2.25728917121887,52.0,0.0,0.0,0.0,1.57320654392242,0.0,0.462400943040848,0.0,1.0,0.679412364959717,0.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.343013048171997,0.0,0.0,0.0,0.0,0.244531080126762,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.00488553149625659,0.0,0.0,6.125,0.0,-7.03271653037518e-05,0.0,1.0,0.0,3.0,3.11111116409302,0.0,-0.00294717820361257,0.0,1.79999995231628,0.0,-0.000382288068067282,0.492799282073975,0.0,0.000812334532383829,0.0,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,5.13782835006714,0.0,0.0,3.20790815353394,0.0,2.28023886680603,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,1.64295637607574,344.0,0.0,0.0,0.0,0.0,0.0,1.0310971736908,0.0,0.0,0.0680413842201233,0.0,0.6429563164711,0.0,0.039283711463213,60.0,0.0,0.157134845852852,0.0,0.0,1.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.0,0.102062076330185,2.00414514541626,0.0,0.0,4.0,0.0,0.0,0.0,0.5,0.0,0.0,3.0,0.64236718416214,0.0721687823534012,0.0,0.0,0.0,3.0,0.0,8.0,0.0,0.0,0.0,8.0,0.0,0.0,426.050231933594,9.0,0.0,0.0,0.0,0.0,0.0,444.628234863281,0.0,0.0,7.0,0.0,499.55419921875,3.0,0.400000005960464,0.0,0.0,358.130035400391,0.0,0.0,0.0,0.0,128.432708740234,7.0,0.0,0.0,0.0,7.73231601715088,0.0,0.0,0.0,5.81999111175537,0.0,0.0,3.9318516254425,3.96540641784668,0.0,0.0,1.0,0.20412415266037,0.0,2.91228413581848,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.59538793563843,34.0,3.0,0.0,0.0,1.10517168045044,0.0,0.331927299499512,0.0,1.0,0.348461717367172,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,53.3493461608887,0.0,0.0,0.0,0.0,110.983833312988,0.0,6.140625,0.0,0.0,0.0,0.0,0.0,0.602841317653656,0.0,0.0,14.3520708084106,0.0,0.102716021239758,0.0,0.0,0.0,0.0,2.33333325386047,0.0,-0.126361042261124,0.0,0.478709995746613,0.0,-0.694082379341125,19.625,0.0,0.196705862879753,0.0,0.5,42.875,0.0,86.328125,0.0,18.6067218780518,0.0,0.0,10.3033609390259,0.0,13.6068620681763,0.0,0.0,5.75434112548828,0.0,0.125,0.888375282287598,0.0,17.2899150848389,214.119995117188,0.0,0.941946685314178,0.0,8.13638210296631,0.0,15.9015398025513,0.0,0.0,4.06130933761597,3.53702473640442,13.7587175369263,0.0,13.5892601013184,232.0,0.0,10.7297611236572,0.0,0.0,8.0,0.0,7.26495933532715,0.0,0.125,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,680.0,3.5625,0.0,0.0,0.0,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.588476479053497,11.3125,0.0,0.0,0.0,2.0,0.0,114.553039550781,25.576530456543,0.0,0.0,49.4208488464355,0.0,0.0,4164.9453125,133.881103515625,0.0,0.0,0.0,0.0,0.0,6187.4697265625,0.0,10.0,318.319915771484,0.0,12246.8056640625,321.417358398438,0.333333343267441,0.0,0.0,13292.548828125,0.0,0.0,0.0,0.0,6848.66748046875,78.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,9.5,0.0,0.0,0.0,0.0,5.0,0.0,12.25,0.0,0.0,0.75,0.0,15.0,12.0,6.40625,0.0,0.0,13.75,172.0,0.0,2.6875,0.0,11.8125,0.0,23.7589130401611,0.0,0.0,9.125,0.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,1.42490601539612,0.0,0.0,0.0,0.0,1.6287670135498,0.595275402069092,2.48789691925049,0.0,0.0,1.0,0.0,0.0,0.255127787590027,0.0,0.0,17.8111991882324,0.0,-0.0238393116742373,0.0,0.0,0.0,0.0,7.92000007629395,0.0,-0.134345144033432,0.0,4.15879011154175,0.0,-0.0303812120109797,3.67789196968079,0.0,0.0746041536331177,0.0,0.833333313465118,5.69190645217896,6.72347736358643,8.2508716583252,0.0,12.3153247833252,0.0,0.0,6.96616077423096,0.0,5.13476133346558,0.0,0.0,0.610982358455658,0.0,0.0,0.0,0.0,3.50165772438049,938.059997558594,0.0,0.0,5.0,0.0827620327472687,0.0,2.35384774208069,0.0,0.0,0.0726673752069473,0.0,1.60738503932953,0.0,0.118647456169128,432.0,3.0,0.771543741226196,0.0,3.0,0.0,0.0,0.409838229417801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1204.0,0.206930264830589,1.4901704788208,0.0,0.0,5.52356195449829,0.0,0.0,0.0,1.49918401241302,0.0,0.0,13.0,0.97254204750061,0.435882389545441,0.0,0.0,0.0,0.0,0.0,26.4033718109131,0.0,0.0,0.0,27.2975673675537,0.0,0.0,1460.64099121094,38.4323196411133,2.0,0.0,7.0,0.0,0.0,1714.18090820312,0.0,0.0,41.7340431213379,75.5999984741211,2375.431640625,37.8409767150879,0.454545468091965,1.0,0.0,2406.98168945312,0.577350258827209,0.0,0.0,1.0,1914.26245117188,37.0,0.0,1.0,0.0,8.92957592010498,0.0,0.0,1.0,16.3969764709473,0.0,0.0,11.0585508346558,17.8824920654297,0.0,0.0,0.0,1.59929239749908,0.0,10.0904054641724,0.0,1.0,0.0,0.0,8.27890110015869,0.0,0.423946142196655,0.0,0.0,6.83906745910645,120.0,2.0,0.0,0.0,5.78041744232178,0.0,1.13458657264709,0.0,0.0,3.55745267868042,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.290459334850311,,,,,0.271665543317795,0.142857149243355,0.532657027244568,,,1.0,0.0,,0.186470657587051,,,9.09090900421143,,-0.090660572052002,,0.0,,0.0,4.13265323638916,,0.0124858040362597,,3.26530623435974,0.0,-0.00854060240089893,1.05047678947449,,-0.0379810817539692,,0.75,1.38447082042694,0.965489387512207,1.6854807138443,0.0,6.15104198455811,,,3.21579432487488,0.0,2.17541480064392,0.0,,0.249071195721626,,0.0,0.0,,1.14061212539673,290.029998779297,0.0,0.0,2.0,0.0,0.0,0.71400249004364,,0.0,0.0277777779847383,0.0,0.431203037500381,0.0,0.0248451996594667,115.0,0.0,0.141808107495308,0.0,,0.0,0.0,0.0676819086074829,,0.0,0.0,,,0.0,,0.0,,0.0,166.0,0.0833333358168602,0.894427180290222,,,4.45943164825439,0.0,,,1.14471423625946,0.0,,6.0,0.922457575798035,0.142258897423744,0.0,,0.0,0.0,0.0,12.9089260101318,0.0,,,11.9965543746948,,0.0,492.451721191406,16.0482978820801,1.0,,4.0,,,529.390014648438,,,12.3286466598511,52.8199996948242,645.596069335938,9.16246128082275,0.428571432828903,0.0,,511.763366699219,,,,,331.091003417969,11.0,,,,3.30192732810974,,,,8.26758480072021,,0.0,5.18154048919678,6.29469060897827,,,1.0,0.901047587394714,,4.75544691085815,0.0,1.0,0.0,,2.94016623497009,,0.0,,,2.23148417472839,50.0,0.0,0.0,,1.74555850028992,,0.259400397539139,0.0,0.0,0.788991153240204,
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.964957296848297,0.0,0.0,0.0,0.0,0.964431703090668,0.5,1.97235119342804,0.0,0.0,0.0,0.666666686534882,0.0,0.384926021099091,0.0,0.0,12.055401802063,0.200000002980232,-0.209177553653717,0.0,0.0,0.0,0.0,4.93827152252197,0.0,-0.0547844134271145,0.0,2.29072308540344,0.0,0.150061786174774,2.82367992401123,0.0,-0.0731065422296524,0.0,0.800000011920929,4.23187971115112,2.52506470680237,5.29344415664673,0.0,8.60783767700195,0.0,0.0,4.92225551605225,0.0,3.46727204322815,0.0,0.0,0.335732460021973,0.0,0.0,0.0,0.0,2.44121479988098,404.059997558594,0.0,0.0628882050514221,2.0,0.0592991858720779,0.0,1.67827200889587,0.0,0.0,0.104837149381638,0.0,0.99939888715744,0.0,0.120751820504665,260.0,0.0,0.550380885601044,0.0,2.0,0.0,0.0,0.30786919593811,0.0,0.0,0.0,0.0,0.0,0.214076176285744,0.0,0.0,0.0,0.0,510.0,0.411054402589798,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.73223340511322,0.671273171901703,0.0,0.0,0.0,0.0,0.0,20.4033718109131,0.0,0.0,0.0,21.7682266235352,0.0,0.0,926.654541015625,31.5116806030273,1.0,0.0,2.0,0.0,0.0,1110.23303222656,0.0,0.0,28.2619762420654,76.2600021362305,1585.07202148438,24.3769435882568,0.444444447755814,0.0,0.0,1339.57861328125,0.577350258827209,0.0,0.0,0.0,1113.43127441406,24.0,0.0,1.0,0.0,6.86643552780151,0.0,0.0,1.0,11.8280630111694,0.0,0.0,8.25401973724365,10.1808624267578,0.0,1.0,4.0,1.10549890995026,0.0,7.52682495117188,0.0,0.0,0.0,0.0,6.45066022872925,0.0,0.358304977416992,0.0,0.0,5.41139984130859,92.0,5.0,0.0,0.0,4.00326442718506,0.0,0.724245607852936,0.0,0.0,2.89882826805115,0.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.341961145401001,0.0,0.0,0.0,0.0,0.287093758583069,0.142857149243355,0.402368932962418,0.0,0.0,0.0,0.0,0.0,0.130721837282181,0.0,0.0,8.10000038146973,0.333333343267441,-0.0536257512867451,0.0,0.0,0.0,4.0,4.0,0.0,0.0126407528296113,0.0,2.28571438789368,0.0,-0.000114329952339176,0.985598564147949,0.0,-0.0702339708805084,0.0,0.75,1.1148077249527,0.0,1.04044008255005,0.0,5.43377828598022,0.0,0.0,3.03005933761597,0.0,2.07062554359436,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,1.46339559555054,234.059997558594,0.0,0.0,0.0,0.0,0.0,0.848634243011475,0.0,0.0,0.0500000007450581,0.0,0.539520800113678,0.0,0.0447213612496853,100.0,0.0,0.173742353916168,0.0,2.0,0.0,0.0,0.0431815050542355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,125.0,0.0833333358168602,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.661232769489288,0.117851130664349,0.0,0.0,0.0,0.0,0.0,12.9888906478882,0.0,0.0,0.0,12.4916486740112,0.0,0.0,366.275207519531,14.4364137649536,0.0,0.0,0.0,0.0,0.0,399.000610351562,0.0,0.0,13.3530969619751,65.3399963378906,480.539245605469,8.04834365844727,0.428571432828903,0.200000002980232,0.0,376.570007324219,2.0,0.0,0.0,0.0,161.086120605469,11.0,0.0,2.0,0.0,3.30192732810974,0.0,0.0,0.0,7.39734125137329,0.0,0.0,4.86370325088501,0.0,0.0,0.0,0.0,0.40824830532074,2.0,3.70324802398682,0.0,4.0,0.0,0.0,3.12102699279785,0.0,0.0,0.0,0.0,2.04798078536987,44.0,0.0,0.0,0.0,1.47140455245972,0.0,0.364492356777191,0.0,0.0,0.902368903160095,0.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.07513189315796,0.0,0.0,0.0,0.0,5.51774215698242,0.25,1.55934536457062,0.0,0.0,0.0,0.0,1.0,0.508817732334137,0.0,0.0,14.4099721908569,0.0,-0.194331899285316,0.0,0.0,0.0,2.0,5.17479181289673,0.0,-0.0395347066223621,0.0,2.65927982330322,0.0,-0.0138863427564502,5.07260036468506,0.0,0.00565024605020881,0.0,1.0,5.97718906402588,4.4615421295166,8.53145694732666,0.0,12.8249940872192,0.0,0.0,7.62444305419922,1.85053586959839,8.20241355895996,0.0,0.0,2.80946946144104,0.0,0.0,0.454568654298782,0.0,6.16645097732544,478.079986572266,0.0,0.0372678004205227,0.0,1.65731203556061,0.0,3.44831490516663,0.0,0.0,0.184332758188248,0.584445416927338,2.69017839431763,0.0,0.278502225875854,235.0,0.0,1.70590054988861,0.0,2.0,2.0,0.0,1.16393792629242,0.0,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,567.0,0.347716152667999,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.933929324150085,0.615596115589142,0.0,0.0,0.0,2.0,0.0,56.8876953125,0.0,0.0,0.0,31.5867538452148,0.0,0.0,1708.55078125,73.2724914550781,2.0,0.0,0.0,0.0,0.0,2025.01196289062,0.0,1.0,90.4400482177734,62.6800003051758,2885.89379882812,42.1304550170898,0.5,0.0,0.0,2677.8310546875,0.0,0.0,0.0,0.0,2071.3046875,30.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,13.4996356964111,0.0,0.0,8.34304141998291,6.99928522109985,0.0,0.0,2.0,2.13230037689209,1.0,8.34166049957275,0.730296730995178,2.0,0.20412415266037,0.0,6.90099382400513,4.0,1.06674861907959,0.0,0.0,4.82265472412109,96.0,2.0,0.20412415266037,0.0,4.03859043121338,0.0,5.94472932815552,0.0,3.0,2.42504143714905,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.420848786830902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.149364098906517,0.0,0.0,6.0,0.0,-0.0248940158635378,0.0,0.0,0.0,2.0,3.20000004768372,0.0,-0.0746820494532585,0.0,3.0,0.0,-3.46944695195361e-18,0.577350258827209,0.0,0.0248940158635378,0.0,1.0,0.288675129413605,0.0,0.0,0.0,5.39324426651001,0.0,0.0,3.07471776008606,0.0,2.14031529426575,0.0,0.0,0.327326834201813,0.0,0.0,0.0,0.0,1.70443499088287,70.0299987792969,0.0,0.0,0.0,0.0,0.0,0.371153742074966,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.602641463279724,0.0,0.0,0.0,0.0,1.0,0.0,29.1382598876953,0.0,0.0,0.0,10.8552122116089,0.0,0.0,310.086273193359,12.8069496154785,0.0,0.0,0.0,0.0,0.0,289.183959960938,0.0,0.0,23.3289813995361,0.0,263.730133056641,8.71275329589844,0.5,0.0,0.0,160.229598999023,0.0,0.0,0.0,0.0,32.0823135375977,4.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.99156379699707,0.0,0.0,2.80806040763855,2.0,0.0,0.0,0.0,0.288675129413605,0.0,1.92166829109192,0.0,2.0,0.0,0.0,1.39384686946869,3.0,0.0,0.0,0.0,0.288675129413605,20.0,0.0,0.0,0.0,0.0,0.0,0.742307484149933,0.0,1.0,0.0,0.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0300061777234077,0.0,0.0,3.0,0.0,-0.0123257851228118,0.0,0.0,0.0,0.0,2.0,0.0,-0.00267730373889208,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0773503780365,0.0,0.0,0.788675129413605,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.858423948287964,0.0,0.0,0.0,0.0,0.0,0.0,3.71997618675232,0.0,0.0,0.0,2.52617335319519,0.0,0.0,55.1303482055664,1.16618525981903,0.0,0.0,0.0,0.0,0.0,37.9149513244629,0.0,0.0,0.0,38.0499992370605,16.9173698425293,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,2.87501883506775,0.0,,0.0,,3.63859963417053,0.0,0.222222223877907,,,0.0,0.0,,0.226349651813507,,,10.0833330154419,0.0,-0.00179769203532487,,0.0,,0.0,3.3950617313385,,-0.111216224730015,,1.5625,0.0,-0.0553342513740063,3.64273452758789,,-4.31625630881172e-06,,0.25,4.97606754302979,9.12546539306641,7.01965713500977,0.0,9.11668109893799,,,4.55834054946899,0.0,3.80834031105042,0.0,,0.764585077762604,,0.0,0.0,,3.44343066215515,37.060001373291,0.0,0.0,6.0,0.384815126657486,0.0,1.72171533107758,,0.0,0.015625,0.0,0.860857665538788,0.0,0.0955731347203255,102.0,0.0,0.383553832769394,0.0,,0.0,0.0,0.0962037816643715,,0.0,0.0,,,0.0,,0.0,,0.0,174.0,0.0370370373129845,0.0,,,4.58496236801147,0.0,,,0.0,0.0,,6.0,0.395747035741806,0.222222223877907,0.0,,0.0,0.0,0.0,51.3382377624512,0.0,,,22.0907783508301,,0.0,991.575927734375,38.1815567016602,0.0,,0.0,,,1146.26867675781,,0.0,77.8965454101562,20.2299995422363,1599.27185058594,58.8057632446289,0.200000002980232,0.0,,1551.85754394531,0.0,,,,752.326538085938,21.0,,,,0.0,,,,9.46410179138184,,0.0,5.46410179138184,0.0,,,0.0,1.15470051765442,,5.154700756073,0.0,0.0,0.0,,4.97606754302979,,0.666666686534882,,,2.87293410301208,60.0,0.0,0.0,,1.65868926048279,,2.30384564399719,0.0,0.0,0.829344630241394,0.0
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.179766267538071,0.0,0.0,0.0,0.0,0.0936020165681839,0.0,0.16666667163372,0.0,0.0,3.0,0.0,0.0,0.242552220821381,0.0,0.0,10.0,0.0,-0.122617870569229,0.0,0.0,0.0,1.0,5.76000022888184,0.0,-0.03256731107831,0.0,7.0,0.0,0.0492390729486942,0.781474411487579,0.0,-0.00333867105655372,0.0,0.75,0.55258584022522,0.0,0.34552201628685,0.0,6.74183320999146,0.0,0.0,3.3705108165741,0.0,2.60667157173157,0.0,0.0,0.523718357086182,0.0,0.0,0.0,0.0,0.993149876594543,439.029998779297,0.0,0.0,0.0,0.0,0.0,0.413965612649918,0.0,0.0,0.0,0.0,0.187882915139198,0.0,0.0,98.0,0.0,0.15982511639595,0.0,1.0,1.0,0.0,0.0222222227603197,0.0,0.0,0.721124768257141,0.0,0.0,0.0,0.0,0.0,0.0,0.0,146.0,0.0,2.85128545761108,0.0,0.0,4.32192802429199,0.0,0.0,0.0,1.75441062450409,0.0,0.0,0.0,0.848367989063263,0.0,0.0,0.0,0.0,1.0,0.0,11.4944448471069,0.0,0.0,0.0,10.1906356811523,0.0,0.0,399.307891845703,11.218207359314,0.0,0.0,0.0,0.0,0.0,390.847686767578,0.0,0.0,9.21792888641357,32.6699981689453,404.295654296875,6.83064794540405,0.428571432828903,0.0,0.0,308.289916992188,1.0,0.0,0.0,0.0,239.66650390625,8.0,0.0,1.0,0.0,1.31037068367004,0.0,0.0,0.0,7.98312759399414,0.0,0.0,4.66390228271484,1.39247667789459,0.0,0.0,1.0,0.696923434734344,1.0,3.83817052841187,0.0,2.0,0.0,0.0,2.17532134056091,0.0,0.0,0.0,0.0,1.07868528366089,38.0,2.0,0.0,0.0,0.581224262714386,0.0,0.349509388208389,0.0,1.0,0.485702246427536,0.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,1.59590184688568,0.0,0.0,0.0,0.0,2.02821898460388,1.44224953651428,2.03072142601013,0.0,0.0,2.0,0.0,0.0,0.465274930000305,0.0,0.0,21.043478012085,0.908560276031494,-0.204728439450264,0.0,0.0,0.0,4.0,8.90909099578857,0.0,0.0219641383737326,0.0,5.5,0.0,0.0942933037877083,4.56718683242798,0.0,-0.0348346643149853,0.0,0.800000011920929,6.19432258605957,3.53277564048767,9.86476612091064,0.0,12.5916547775269,0.0,0.0,6.91943359375,1.63299322128296,4.86213111877441,0.0,0.0,0.588813781738281,0.0,0.0,0.0134987309575081,0.0,3.09367704391479,1015.09997558594,0.0,0.0,4.0,0.114049226045609,0.0,2.24543881416321,0.0,0.0,0.020833333954215,0.00449957698583603,1.54535627365112,0.0,0.0383675172924995,309.0,1.0,0.897377729415894,0.0,4.0,0.0,0.0,0.401316970586777,0.0,0.0,0.16666667163372,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1082.0,0.0555555559694767,3.57098054885864,0.0,0.0,5.52356195449829,0.0,0.0,0.0,1.555304646492,0.0,0.0,5.0,0.848777830600739,0.124002821743488,0.25,0.0,0.0,2.0,0.0,31.6839733123779,0.0,0.0,0.0,27.7901458740234,0.0,0.0,1154.609375,43.4582748413086,0.0,0.0,2.0,0.0,0.0,1345.15515136719,0.0,1.0,45.1969032287598,71.5199966430664,1871.46203613281,52.2169647216797,0.444444447755814,0.0,0.0,2122.20458984375,0.0,0.0,0.0,0.0,2102.1337890625,37.0,0.0,0.0,0.0,4.84461307525635,0.0,0.0,2.0,17.7840919494629,0.0,0.0,10.6284465789795,8.86262512207031,0.0,0.0,0.0,2.72697305679321,1.0,10.2648763656616,1.37001347541809,5.0,0.288675129413605,0.0,6.90275955200195,0.0,0.851455628871918,0.0,0.0,5.49538612365723,112.0,0.0,0.144337564706802,0.0,4.86656904220581,0.0,1.13761103153229,0.0,0.0,3.78215932846069,0.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.0,4.0,0.0,-0.109680347144604,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0365601144731045,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,1.96396100521088,0.0,2.22692251205444,0.0,0.0,0.841697573661804,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.623540103435516,0.0,0.0,0.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,0.0,8.85521221160889,0.0,0.0,177.885971069336,26.1382598876953,0.0,0.0,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,0.0,105.975578308105,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.85827910900116,0.0,0.0,0.0,0.0,1.70772552490234,0.0,0.272165536880493,0.0,0.0,2.0,0.0,1.0,0.125866040587425,0.0,0.0,12.0,0.0,-0.0807284787297249,0.0,1.0,0.0,3.0,6.50887584686279,0.0,0.0329166315495968,0.0,5.32544374465942,0.0,-0.0232883598655462,1.40652620792389,0.0,-0.0205881763249636,0.0,0.75,1.65096294879913,0.333333343267441,1.36094164848328,0.0,9.85902404785156,0.0,0.0,5.6350998878479,0.0,4.38782167434692,0.0,0.0,0.730686962604523,0.0,0.0,0.0,0.0,3.27570009231567,493.040008544922,0.0,0.0,0.0,0.167705103754997,0.0,2.03264260292053,0.0,0.0,0.0,0.0,1.07721483707428,0.0,0.0,120.0,0.0,0.389019966125488,0.0,0.0,0.0,0.0,0.252089321613312,0.0,0.0,0.516459047794342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,224.0,0.0,3.06562209129333,0.0,0.0,4.58496236801147,0.0,0.0,0.0,1.81712055206299,0.0,0.0,1.0,0.840847015380859,0.0,0.0,1.0,0.0,0.0,0.0,32.3282470703125,0.0,0.0,0.0,18.4596481323242,0.0,0.0,1025.51806640625,29.260311126709,2.0,0.0,0.0,0.0,0.0,1062.30139160156,0.0,0.0,30.0654010772705,60.6300010681152,1200.66345214844,21.4668483734131,0.428571432828903,0.0,0.0,1105.21606445312,0.0,0.0,0.0,0.0,844.357788085938,13.0,0.0,0.0,0.0,0.944940805435181,0.0,0.0,0.0,9.56047821044922,0.0,0.0,5.61259078979492,2.48111128807068,0.0,0.0,1.0,0.810617208480835,1.0,4.52505731582642,0.0,5.0,0.0,0.0,3.05285143852234,1.0,0.117851130664349,0.0,0.0,1.92534029483795,48.0,0.0,0.0,0.0,0.897568464279175,0.0,1.55616307258606,0.0,0.0,0.40824830532074,0.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117822125554085,0.0,0.0,4.0,0.0,-0.082187831401825,0.0,0.0,0.0,0.0,3.0,0.0,0.0266071762889624,1.0,4.0,0.0,-0.00333040975965559,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.04912781715393,0.0,0.0,0.774596691131592,0.0,0.264541238546371,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0666666701436043,37.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.609120011329651,0.0,0.0,0.0,0.0,0.0,0.0,5.49444532394409,0.0,0.0,0.0,3.85826516151428,0.0,0.0,66.9199447631836,2.719651222229,0.0,0.0,0.0,0.0,0.0,52.6293716430664,0.0,0.0,1.55346596240997,58.6100006103516,32.8359870910645,0.0,0.333333343267441,0.0,0.0,13.6284637451172,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.226925730705261,0.0,0.0,0.0,0.0,0.218472510576248,0.0,0.421097666025162,0.0,0.0,1.0,0.5,0.0,0.275741517543793,0.0,0.0,9.09090900421143,0.0,-0.174935668706894,0.0,0.0,0.0,1.0,4.79289960861206,0.0,0.0635732114315033,0.0,3.78698229789734,0.0,-0.0248928684741259,0.721687853336334,0.0,-0.00212037307210267,0.0,0.75,0.760310351848602,0.333333343267441,0.953232765197754,0.0,6.41035461425781,0.0,0.0,3.46116042137146,0.0,2.26585531234741,0.0,0.0,0.201184466481209,0.0,0.0,0.0,0.0,1.28492319583893,331.019989013672,0.0,0.0,1.0,0.0,0.0,0.759200513362885,0.0,0.0,0.0320750139653683,0.0,0.492039620876312,0.0,0.0226804614067078,120.0,1.0,0.172968089580536,0.0,1.0,0.0,0.0,0.0736740306019783,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,174.0,0.102062076330185,1.16253924369812,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.0,0.0,0.0,5.0,0.722136378288269,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,12.5489377975464,0.0,0.0,0.0,11.9962759017944,0.0,0.0,471.269958496094,14.7707452774048,1.0,0.0,5.0,0.0,0.0,497.648498535156,0.0,0.0,10.9962759017944,26.2999992370605,576.957153320312,7.99627590179443,0.428571432828903,0.0,0.0,452.118377685547,0.0,0.0,0.0,0.0,288.307525634766,10.0,0.0,0.0,0.0,7.73231601715088,0.0,0.0,0.0,8.10444831848145,0.0,0.0,5.2876935005188,4.81370401382446,0.0,0.0,1.0,0.61237245798111,0.0,4.47523307800293,0.0,2.0,0.0,0.0,2.87701010704041,0.0,0.0,1.0,0.0,2.04485034942627,48.0,0.0,0.0,0.0,1.65869188308716,0.0,0.243120849132538,0.0,0.0,0.739859580993652,0.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.40006458759308,0.0,0.0,0.0,0.0,1.67760372161865,0.0,0.492799282073975,,0.0,0.0,0.5,0.0,0.475796908140182,0.0,0.0,12.0714282989502,0.0,-0.399710416793823,0.0,0.0,0.0,7.0,5.77777767181396,0.0,0.346750259399414,0.0,3.27272725105286,0.0,-0.089303694665432,2.18041300773621,0.0,-0.291282176971436,0.0,0.75,3.36681795120239,0.0,4.10933446884155,0.0,9.65240097045898,0.0,0.0,6.06197643280029,0.0,4.24890756607056,0.0,0.0,0.378565520048141,1.0,0.0,0.0250125098973513,0.0,2.8706750869751,659.070007324219,0.0,0.0,0.0,0.0862803980708122,0.0,2.23238754272461,0.0,0.0,0.0484365150332451,0.0125062549486756,1.5621166229248,0.0,0.0414355918765068,149.0,0.0,0.717804193496704,0.0,1.0,0.0,0.0,0.31220617890358,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,301.0,0.0883883461356163,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.719819486141205,0.139419376850128,0.0,0.0,0.0,1.0,0.0,37.3448333740234,0.0,,0.0,27.6194343566895,0.0,0.0,652.746704101562,32.3978004455566,0.0,0.0,0.0,0.0,0.0,702.064270019531,0.0,0.0,31.7766342163086,51.3800010681152,867.816711425781,36.2866058349609,0.428571432828903,0.0,,894.075805664062,0.5,0.0,0.0,1.0,759.905883789062,19.0,0.0,0.0,0.0,6.77558326721191,0.0,0.0,0.0,10.4413108825684,0.0,0.0,6.72649192810059,0.0,0.0,0.0,0.0,0.946923434734344,1.0,5.48896408081055,0.0,6.0,0.144337564706802,0.0,4.25565433502197,2.0,0.27629292011261,1.0,0.0,3.30588698387146,64.0,0.0,0.0721687823534012,0.0,2.48761653900146,0.0,0.898287653923035,0.0,0.0,1.12009978294373,0.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.248860046267509,0.0,0.0,0.0,0.0,0.179323434829712,0.814325273036957,0.272165536880493,0.0,0.0,2.0,0.0,0.0,0.359595775604248,0.0,0.0,11.0,0.0,-0.144698187708855,0.0,0.0,0.0,2.0,5.625,0.0,-0.0191472489386797,2.0,7.90123462677002,0.0,0.0491924658417702,0.89516818523407,0.0,-0.226598292589188,0.0,0.75,1.13807117938995,0.333333343267441,1.10848152637482,0.0,6.61131620407104,0.0,0.0,3.17647862434387,0.0,2.25717997550964,0.0,0.0,0.335260391235352,0.0,0.0,0.0,0.0,0.877904295921326,374.049987792969,0.0,0.0,0.0,0.0,0.0,0.499600201845169,0.0,0.0,0.0,0.0,0.220643550157547,0.0,0.0,109.0,0.0,0.0713865458965302,0.0,1.0,0.0,0.0,0.0427730940282345,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,184.0,0.0,0.894427180290222,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.942809045314789,0.0,0.0,0.0,0.826529085636139,0.0,0.0,0.0,0.0,2.0,0.0,14.0433835983276,0.0,0.0,0.0,11.8548192977905,0.0,0.0,397.461730957031,14.9889516830444,2.0,0.0,0.0,0.0,0.0,398.048126220703,0.0,0.0,10.8821125030518,73.129997253418,438.204193115234,10.9928302764893,0.428571432828903,0.0,0.0,345.830230712891,1.0,0.0,0.0,0.0,306.242279052734,9.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,8.85337162017822,0.0,0.0,5.01974439620972,2.82842707633972,0.0,0.0,2.0,1.10517168045044,1.0,4.7059178352356,0.0,0.0,0.0,0.0,2.11058974266052,0.0,0.0,0.0,0.0,1.54044008255005,44.0,0.0,0.0,0.0,0.872779250144958,0.0,0.227266326546669,0.0,0.0,0.272165536880493,0.0
-InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,15.6546773910522,0.0,0.0,0.0,0.0,24.5328044891357,0.0,1.65764534473419,0.0,0.0,0.0,0.0,0.0,0.157341122627258,0.0,0.0,17.3553714752197,0.0,-0.0117328427731991,0.0,0.0,0.0,0.0,6.24567461013794,0.0,-0.0509879812598228,0.0,2.8125,0.0,-0.0173803828656673,5.91898965835571,0.0,-0.00905924383550882,0.0,0.800000011920929,9.18735599517822,21.7772998809814,14.4307022094727,0.0,23.7530002593994,0.0,0.0,12.1651744842529,0.0,11.0477504730225,0.0,0.0,2.41041254997253,0.0,0.0,0.0,0.0,12.5988855361938,109.089996337891,0.0,0.0,11.0,1.75433719158173,0.0,7.89288759231567,0.0,0.0,0.0336671955883503,0.0,5.20942163467407,0.0,0.312004715204239,297.0,2.0,3.16333961486816,0.0,0.0,0.0,0.0,1.61117732524872,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,810.0,0.0823979601264,0.0,0.0,0.0,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.765878617763519,0.414201349020004,0.0,0.0,0.0,0.0,0.0,410.322814941406,0.0,0.0,0.0,72.8740768432617,0.0,0.0,3490.31176757812,135.748153686523,0.0,0.0,1.0,0.0,0.0,4189.7197265625,0.0,0.0,425.907409667969,0.0,6209.20849609375,452.860137939453,0.444444447755814,0.0,0.0,6969.6337890625,0.0,9.0,0.0,0.0,5796.02587890625,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0579605102539,0.0,0.0,9.6793155670166,3.91398096084595,0.0,0.0,0.0,2.04077744483948,0.0,9.35878753662109,0.0,0.0,0.0,0.0,8.71073913574219,0.0,0.999692857265472,0.0,0.0,6.39242315292358,112.0,0.0,0.0,0.0,4.7121639251709,0.0,9.42050743103027,0.0,0.0,3.05596089363098,0.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,0.463006407022476,0.0,0.0,8.0,0.0,-0.335939317941666,0.0,0.0,0.0,4.0,7.0,0.0,0.0628999620676041,0.0,7.19999980926514,0.0,0.162590682506561,0.0,0.0,-0.225994199514389,0.0,0.75,0.0,0.0,0.0,0.0,5.91271066665649,0.0,0.0,3.25826787948608,0.0,1.4711502790451,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.83491849899292,169.039993286133,0.0,0.0,0.0,0.0,0.0,0.445177972316742,0.0,0.0,0.0,0.0,0.175297290086746,0.0,0.0,74.0,0.0,0.0944911167025566,0.0,0.0,0.0,0.333333343267441,0.0535714291036129,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.705103993415833,0.0,0.0,0.0,0.0,0.0,0.0,24.9744453430176,0.0,0.0,0.0,12.2318429946899,0.0,0.0,271.484558105469,12.5281553268433,0.0,0.0,0.0,0.0,0.0,246.446624755859,0.0,0.0,9.67794418334961,18.4599990844727,208.866516113281,8.56765842437744,0.428571432828903,0.0,0.0,172.696441650391,0.0,0.0,0.0,0.0,133.565765380859,5.0,0.0,0.0,0.0,2.52506470680237,0.0,0.0,0.0,6.24264049530029,0.0,0.0,3.91421365737915,0.0,0.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,2.0,0.0,0.0,1.45710682868958,2.0,0.0,2.0,0.0,0.853553414344788,26.0,0.0,0.0,0.0,0.478553384542465,0.0,0.0,0.0,0.0,0.25,0.0
-InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,1.1070761680603,0.0,0.0,0.0,0.0,1.09820675849915,0.99135160446167,1.32175493240356,0.0,0.0,1.0,0.0,0.0,0.379887402057648,0.0,0.0,16.0555553436279,0.25,-0.128604546189308,0.0,0.0,0.0,4.0,8.22684288024902,0.0,-0.167151227593422,2.0,4.56599283218384,0.0,0.116942562162876,2.39111232757568,0.0,0.0397315360605717,0.0,0.800000011920929,3.65876579284668,1.65096366405487,4.87816905975342,0.0,10.165828704834,0.0,0.0,5.56530714035034,0.0,3.6428234577179,0.0,0.0,0.360325306653976,0.0,0.0,0.0,0.0,2.55233263969421,919.070007324219,0.0,0.0,3.0,0.0666599869728088,0.0,1.69061100482941,0.0,0.0,0.0240562614053488,0.0,1.00296807289124,0.0,0.0335447043180466,244.0,0.0,0.506050169467926,0.0,2.0,0.0,0.0,0.284815698862076,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,618.0,0.0680413842201233,1.27478933334351,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.965489387512207,0.0,0.0,6.0,0.830240726470947,0.126679942011833,0.0,0.0,0.0,0.0,0.0,22.1778411865234,0.0,0.0,0.0,20.7682266235352,0.0,0.0,954.350341796875,26.4323196411133,0.0,0.0,3.0,0.0,0.0,1076.61901855469,0.0,0.0,29.7924003601074,89.870002746582,1407.56750488281,30.7883968353271,0.444444447755814,0.0,0.0,1487.86584472656,0.516397774219513,0.0,0.0,1.0,1270.50952148438,26.0,0.0,0.0,0.0,7.36638021469116,0.0,0.0,1.0,13.5436058044434,0.0,0.0,8.63375854492188,8.0069055557251,0.0,0.0,0.0,0.969416081905365,1.0,6.98676156997681,0.0,4.0,0.0,0.0,5.45494270324707,0.0,0.287457466125488,0.0,0.0,4.41096067428589,82.0,0.0,0.0,0.0,3.36733889579773,0.0,0.85537314414978,0.0,0.0,2.06219673156738,0.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.537419259548187,0.0,0.0,0.0,0.0,0.427615135908127,0.5,0.240562617778778,0.0,0.0,0.0,0.0,0.0,0.0910036116838455,0.0,0.0,8.10000038146973,0.0,0.00467242067679763,0.0,0.0,0.0,0.0,3.40828394889832,0.0,-0.0326237194240093,0.0,1.99111115932465,0.0,-0.0436793453991413,1.49826681613922,0.0,0.0265223737806082,0.0,0.666666686534882,2.17455840110779,1.0,2.13370633125305,0.0,5.70700454711914,0.0,0.0,2.98305225372314,0.0,2.1157214641571,0.0,0.0,0.265480935573578,0.0,0.0,0.0,0.0,1.36876165866852,106.040000915527,0.0,0.0,2.0,0.0530159994959831,0.0,0.804534733295441,0.0,0.0,0.0277777779847383,0.0,0.396142452955246,0.0,0.043919637799263,76.0,0.0,0.125693514943123,0.0,2.0,0.0,0.0,0.0343719236552715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.0,0.0833333358168602,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.569743454456329,0.131445854902267,0.0,0.0,0.0,0.0,0.0,19.6216793060303,0.0,0.0,0.0,13.2248544692993,0.0,0.0,449.754547119141,18.6744976043701,0.0,0.0,4.0,0.0,0.0,494.746337890625,0.0,0.0,20.0064849853516,34.1399993896484,612.896240234375,17.3102626800537,0.400000005960464,0.0,0.0,500.190124511719,0.0,0.0,0.0,0.0,235.378311157227,12.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,1.0,7.56047773361206,0.0,0.0,4.71521425247192,4.29827976226807,0.0,0.0,0.0,0.705118358135223,0.0,4.16961240768433,0.0,0.0,0.0,0.0,3.03412985801697,1.0,0.232307806611061,0.0,0.0,2.33534574508667,46.0,0.0,0.0,0.0,1.34171581268311,0.0,0.502757966518402,0.0,0.0,0.565641164779663,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.138888895511627,0.0,0.0,0.0,0.0,0.0962250456213951,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0130144907161593,0.0,0.0,6.125,0.0,-0.00283014448359609,0.0,0.0,0.0,0.0,3.11111116409302,0.0,-0.0030921611469239,0.0,1.79999995231628,0.0,-0.000550071068573743,0.492799282073975,0.0,-3.40748665621504e-05,0.0,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,4.46410179138184,0.0,0.0,2.44935870170593,0.0,1.51036298274994,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.940455734729767,200.020004272461,0.0,0.0,1.0,0.0,0.0,0.534377872943878,0.0,1.0,0.0320750139653683,0.0,0.303561210632324,0.0,0.0160375069826841,60.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.0,0.102062076330185,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.788102447986603,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,8.7199764251709,0.0,0.0,0.0,8.52617359161377,0.0,0.0,358.678344726562,9.49855613708496,0.0,0.0,5.0,0.0,0.0,374.542022705078,0.0,0.0,7.66474103927612,38.0499992370605,420.941925048828,3.4985556602478,0.400000005960464,0.0,0.0,301.018035888672,0.0,0.0,0.0,1.0,107.514770507812,7.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,5.81999111175537,0.0,0.0,3.9318516254425,3.04182171821594,0.0,0.0,0.0,0.20412415266037,0.0,2.91228413581848,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.59538793563843,34.0,0.0,0.0,0.0,1.10517168045044,0.0,0.144337564706802,0.0,0.0,0.348461717367172,1.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.207735031843185,0.0,0.0,0.0,0.0,0.211535513401031,0.0,0.144337564706802,,,2.0,0.0,0.0,0.0583857148885727,0.0,,11.0,0.0,-0.0322742648422718,0.0,0.0,0.0,6.0,8.10000038146973,0.0,0.0289574041962624,0.0,6.40000009536743,0.0,-0.0211941730231047,0.492799282073975,,-0.00434306636452675,0.0,1.0,0.594861328601837,0.0,0.55258584022522,0.0,7.54531621932983,,,4.42924308776855,0.0,2.74241948127747,0.0,0.0,0.100000001490116,0.0,0.0,0.0,,1.65503239631653,674.030029296875,0.0,0.0,0.0,0.0,0.0,0.874708950519562,,0.0,0.0,0.0,0.580877065658569,0.0,0.0,116.0,0.0,0.271750599145889,0.0,1.0,0.0,0.0,0.111803397536278,,0.0,0.125,0.0,0.0,0.0,,0.0,,0.0,188.0,0.0,3.65134453773499,,0.0,4.45943164825439,0.0,,0.0,0.0,0.0,,0.0,0.672103881835938,0.0,0.0,0.0,0.0,4.0,0.0,12.4944448471069,0.0,,,11.2458248138428,,0.0,451.663146972656,11.218207359314,0.0,0.0,0.0,,0.0,442.697601318359,0.0,0.0,11.3289251327515,32.6699981689453,445.069641113281,10.3289251327515,0.5,0.0,,412.456115722656,1.0,,,0.0,345.194702148438,10.0,,1.0,0.0,6.12046384811401,,0.0,0.0,8.52709770202637,0.0,0.0,5.34606504440308,0.0,,0.0,0.0,0.20412415266037,1.0,3.55873084068298,0.0,4.0,0.0,0.0,2.509202003479,0.0,0.0,0.0,0.0,1.53818440437317,40.0,0.0,0.0,0.0,1.07014954090118,,0.182246178388596,0.0,0.0,0.564968049526215,0.0
-InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.330740511417389,0.0,0.0,0.0,0.0,0.331461280584335,0.111111111938953,0.647568464279175,0.0,0.0,1.0,0.0,0.0,0.203630536794662,0.0,0.0,11.0769233703613,0.0,-0.0840930491685867,0.0,0.0,0.0,1.0,5.671875,0.0,-0.0318643823266029,2.0,4.15224933624268,0.0,0.0246256161481142,1.21448707580566,0.0,0.00821152422577143,0.0,0.800000011920929,1.28025674819946,0.793700516223907,1.51184463500977,0.0,7.3581485748291,0.0,0.0,3.91196870803833,0.0,2.62585759162903,0.0,0.0,0.301184475421906,0.0,0.0,0.0,0.0,1.48331451416016,469.040008544922,0.0,0.0,2.0,0.0,0.0,0.830141961574554,0.0,0.0,0.0277777779847383,0.0,0.562403619289398,0.0,0.0335307456552982,173.0,1.0,0.244280084967613,0.0,0.0,0.0,0.0,0.0926776006817818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,284.0,0.0833333358168602,0.846259415149689,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.987950623035431,0.0,0.0,5.0,0.908265292644501,0.117851130664349,0.0,0.0,0.0,0.0,0.0,15.2689142227173,0.0,0.0,0.0,14.3565425872803,0.0,0.0,617.910217285156,18.0485763549805,1.0,0.0,4.0,0.0,0.0,665.317321777344,0.0,0.0,16.0485763549805,64.8499984741211,806.4755859375,11.4948320388794,0.444444447755814,1.0,0.0,689.923950195312,0.0,0.0,0.0,1.0,464.832824707031,14.0,0.0,1.0,0.0,4.88359355926514,0.0,0.0,0.0,9.68179798126221,0.0,0.0,6.21954536437988,6.69682168960571,0.0,0.0,1.0,0.816496610641479,0.0,5.26619672775269,0.0,2.0,0.0,0.0,3.69594192504883,0.0,0.0,0.0,0.0,2.49744319915771,58.0,0.0,0.0,0.0,2.04044008255005,0.0,0.372280240058899,0.0,0.0,1.23429620265961,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.3345066010952,0.0,0.0,6.0,0.0,-0.111502200365067,0.0,0.0,0.0,0.0,2.22222232818604,0.0,-0.1672533005476,0.0,3.0,0.0,0.111502200365067,1.33333337306976,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,2.5118579864502,0.0,0.0,1.0059289932251,0.0,0.520821630954742,0.0,0.0,0.0714285746216774,0.0,0.0,0.0,0.0,0.142857149243355,5.03999996185303,0.0,0.0,0.0,0.00510204071179032,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.515426516532898,0.0,0.0,0.0,0.0,0.0,0.0,12.0081768035889,0.0,0.0,0.0,7.32714033126831,0.0,0.0,55.0831069946289,11.3312282562256,2.0,0.0,0.0,0.0,0.0,52.2674255371094,0.0,0.0,10.0081768035889,0.0,53.1347694396973,0.0,0.333333343267441,0.0,0.0,28.408899307251,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,2.64273452758789,0.0,0.0,0.0,2.0,0.666666686534882,0.0,2.48803377151489,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,0.0539949238300323,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.208409935235977,,,0.0,,0.169471442699432,0.0,0.117851130664349,,,1.0,0.200000002980232,,0.205934926867485,,,7.11111116409302,0.0,-0.100861392915249,,0.0,,0.0,3.23966932296753,,0.0023791769053787,,2.0,0.0,-0.00613918621093035,0.901047587394714,,-0.0500536113977432,,1.0,0.937443673610687,0.333333343267441,1.06903564929962,0.0,5.16486310958862,,,2.65734648704529,0.0,1.69802534580231,0.0,,0.142576977610588,,0.0,0.0,,1.0724231004715,217.020004272461,0.0,0.0,2.0,0.0,0.0,0.58222097158432,,0.0,0.0277777779847383,0.0,0.347453951835632,0.0,0.0237628296017647,77.0,0.0,0.117238402366638,0.0,,0.0,0.0,0.0226804614067078,,0.0,0.0,,,0.0,,0.0,,0.0,90.0,0.0833333358168602,1.15470051765442,,,4.16992521286011,0.0,,,0.63245552778244,0.0,,6.0,0.815545678138733,0.142258897423744,0.0,,0.0,0.0,0.0,10.5489377975464,0.0,,,9.99627590179443,,0.0,366.640869140625,12.3283681869507,0.0,,4.0,,,391.148651123047,,0.0,10.3283681869507,29.4599990844727,466.898284912109,4.66418409347534,0.5,0.0,,352.550903320312,0.0,,,,137.953765869141,9.0,,,,3.30192732810974,,,,6.69023466110229,,0.0,4.3256983757019,5.65685415267944,,,0.0,0.492799282073975,,3.53414583206177,0.0,0.0,0.0,,2.7127788066864,,0.0,,,1.73736357688904,40.0,0.0,0.0,,1.37377345561981,,0.232675105333328,0.0,0.0,0.686886727809906,
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.9832911491394,0.0,0.0,0.0,0.0,3.666170835495,0.25,1.42892241477966,0.0,0.0,0.0,0.0,1.0,0.436678647994995,0.0,0.0,12.4567470550537,0.0,-0.261816471815109,0.0,0.0,0.0,0.0,4.34911251068115,0.0,0.110318750143051,0.0,2.48828125,0.0,0.0260087978094816,3.06982517242432,0.0,-0.228164657950401,0.0,0.75,5.29395484924316,4.24264049530029,8.15641498565674,0.0,10.6995363235474,0.0,0.0,6.04374742507935,1.15470051765442,7.10094261169434,0.0,0.0,3.46349477767944,0.0,0.0,0.892755091190338,0.0,3.29388976097107,201.070007324219,0.0,0.0279508493840694,2.0,0.103087343275547,0.0,2.54415130615234,0.0,0.0,0.117107070982456,0.0,1.84061539173126,0.0,0.171335071325302,183.0,2.0,0.988258898258209,0.0,2.0,0.0,0.0,0.641666293144226,0.0,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,405.0,0.347716152667999,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.865123093128204,0.615596115589142,0.0,0.0,0.0,0.0,0.0,47.1749382019043,0.0,0.0,0.0,27.6350154876709,0.0,0.0,1365.7646484375,75.3890151977539,2.0,0.0,4.0,0.0,0.0,1611.15539550781,0.0,1.0,42.1041107177734,62.6800003051758,2272.47412109375,39.1493873596191,0.428571432828903,0.0,0.0,1974.83276367188,0.0,0.0,0.0,0.0,1635.98510742188,24.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,11.9222850799561,0.0,0.0,7.39966535568237,6.87156677246094,0.0,0.0,2.0,2.35380864143372,1.0,7.7590389251709,0.730296730995178,0.0,0.353553384542465,0.0,5.42431783676147,3.0,0.36982524394989,0.0,0.0,4.68657207489014,86.0,0.0,0.0,0.0,3.92355966567993,0.0,1.9916273355484,0.0,0.0,2.06961703300476,0.0
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,3.05313563346863,0.0,0.0,0.0,0.0,3.0152735710144,1.28049027919769,2.98981118202209,0.0,0.0,1.0,1.90000247955322,0.0,0.852550268173218,0.0,0.0,19.7530860900879,0.0,-0.433201193809509,0.0,1.0,0.0,6.0,7.93499994277954,0.0,-0.023308115079999,2.0,3.70408153533936,0.0,0.0416607372462749,6.14030265808105,0.0,0.0394603759050369,0.0,0.5,9.12922191619873,7.17539262771606,10.1778497695923,0.0,14.2337827682495,0.0,0.0,8.3823356628418,2.47687101364136,6.64001226425171,0.0,0.0,1.03051054477692,0.0,0.0,0.0395284704864025,0.0,5.20849990844727,1900.06994628906,0.0,0.127240225672722,0.0,0.255121737718582,0.0,3.59655332565308,0.0,0.0,0.225366085767746,0.0263523142784834,2.1889111995697,0.0,0.301487296819687,396.0,3.0,1.39405238628387,0.0,2.0,1.0,0.200000002980232,0.880340337753296,0.0,0.0,0.200000002980232,0.0,0.0,0.19245009124279,0.0,0.0,0.0,0.0,1297.0,0.383276641368866,3.2093026638031,0.0,0.0,5.64385604858398,0.0,0.0,0.0,3.49456715583801,0.0,0.0,2.0,0.67370331287384,0.594116032123566,0.63245552778244,0.0,0.0,4.0,0.0,30.0068016052246,0.0,0.0,0.0,30.1552925109863,0.0,0.0,1778.20104980469,45.8666915893555,5.0,0.0,0.0,0.0,0.0,2116.36743164062,0.0,1.0,55.0207138061523,96.3000030517578,3054.9130859375,53.9104270935059,0.333333343267441,0.0,0.0,3172.7265625,0.0,0.0,0.0,0.0,3077.3896484375,46.0,0.0,0.0,0.0,6.79064464569092,0.0,0.0,0.0,18.1898708343506,0.0,0.0,11.9012327194214,17.0301761627197,0.0,0.0,3.0,2.11449432373047,1.0,10.8681240081787,2.16097092628479,5.0,0.117851130664349,0.0,10.0932712554932,0.0,0.975561857223511,2.0,0.0,7.70803689956665,134.0,2.0,0.16666667163372,0.0,5.21671295166016,0.0,2.33882617950439,0.0,2.0,3.9629693031311,0.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.251423269510269,0.0,0.0,6.0,0.0,-0.215733915567398,0.0,0.0,0.0,1.0,3.20000004768372,0.0,0.121631443500519,1.0,5.33333349227905,0.0,-0.0234279092401266,0.288675129413605,0.0,-0.00818125810474157,0.0,1.0,0.288675129413605,0.0,0.0,0.0,3.56256866455078,0.0,0.0,1.67351281642914,0.0,0.738165259361267,0.0,0.0,0.0456435456871986,0.0,0.0,0.0,0.0,0.281056076288223,114.029998779297,0.0,0.0,0.0,0.0,0.0,0.136718511581421,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,0.0,1.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.56314617395401,0.0,0.0,0.0,0.0,0.0,0.0,7.90892601013184,0.0,0.0,0.0,6.16246128082275,0.0,0.0,139.028106689453,7.21349287033081,1.0,0.0,0.0,0.0,0.0,124.140464782715,1.0,0.0,3.49827718734741,53.310001373291,112.48445892334,2.49827718734741,0.5,0.0,0.0,67.5381774902344,0.0,0.0,0.0,0.0,37.2463722229004,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,2.77005553245544,0.5,0.0,0.0,0.0,0.40824830532074,0.0,2.18252205848694,0.0,2.0,0.0,0.0,0.866025388240814,0.0,0.0,1.0,0.0,0.577350258827209,20.0,0.0,0.0,0.0,0.0,0.0,0.0322748608887196,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.097551591694355,0.0,0.0,4.0,0.0,-0.0246754568070173,0.0,1.0,0.0,0.0,3.0,0.0,-0.0208298843353987,0.0,4.0,1.0,-0.00327045749872923,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.23167061805725,0.0,0.0,0.920530200004578,0.0,0.333223581314087,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0912870913743973,24.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.41421353816986,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.749796628952026,0.0,0.0,0.0,0.0,0.0,0.0,4.35998821258545,0.0,0.0,0.0,3.16618514060974,0.0,0.0,80.1797943115234,2.16618514060974,0.0,0.0,0.0,0.0,0.0,62.993824005127,0.0,0.0,1.16618525981903,23.7900009155273,38.3469696044922,0.0,0.333333343267441,0.0,0.0,15.285120010376,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,1.0,1.91421353816986,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.20918470621109,0.0,0.0,6.0,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0,2.22222232818604,0.0,-0.104592353105545,0.0,3.0,0.0,0.0697282329201698,1.33333337306976,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,5.69027423858643,0.0,0.0,2.95194792747498,0.0,2.99647283554077,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,1.71428573131561,19.0400009155273,0.0,0.0,0.0,0.551020383834839,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.592591524124146,0.0,0.0,0.0,0.0,0.0,0.0,36.8510131835938,0.0,0.0,0.0,12.8069496154785,0.0,0.0,362.415679931641,29.2324562072754,0.0,0.0,0.0,0.0,0.0,350.808044433594,0.0,0.0,34.8510131835938,0.0,342.378082275391,0.0,0.333333343267441,0.0,0.0,172.777877807617,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,2.64273452758789,0.0,0.0,0.0,0.0,0.666666686534882,0.0,2.48803377151489,0.0,2.0,0.0,0.0,1.33333337306976,4.0,0.333333343267441,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,1.94381725788116,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0673389583826065,0.0,0.0,4.0,0.0,-0.0168347395956516,0.0,0.0,0.0,0.0,3.0,0.0,-0.0336694791913033,0.0,4.0,0.0,0.0168347395956516,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.25,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,109.019996643066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.49215430021286,0.0,0.0,0.0,0.0,0.0,0.0,4.71997594833374,0.0,0.0,0.0,3.69235849380493,0.0,0.0,96.5375137329102,2.33237051963806,0.0,0.0,0.0,0.0,0.0,75.2305450439453,0.0,0.0,1.0,24.0599994659424,47.8227005004883,0.0,0.333333343267441,1.0,0.0,20.8609142303467,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,2.65164566040039,0.0,0.0,0.0,0.0,3.36120462417603,0.348119169473648,3.75248956680298,0.0,0.0,0.0,0.721124768257141,0.0,0.378451496362686,0.0,0.0,17.4156379699707,0.0,-0.21822714805603,0.0,0.0,0.0,0.0,6.95749998092651,0.0,0.0759906694293022,2.0,3.02140307426453,0.0,-0.0209609065204859,4.69902896881104,0.0,0.00423676846548915,0.0,1.0,8.4784049987793,6.37087631225586,13.1987810134888,0.0,12.6391267776489,0.0,0.0,7.52967071533203,3.86431336402893,5.71003770828247,0.0,0.0,0.717335224151611,0.0,0.0,0.0255155190825462,0.0,4.31972551345825,1129.0400390625,0.0,0.0255155190825462,6.0,0.190074488520622,0.0,3.20492029190063,0.0,0.0,0.148728296160698,0.0243760403245687,2.32557106018066,0.0,0.193665519356728,394.0,4.0,1.33225119113922,0.0,1.0,1.0,0.0,0.825172066688538,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,1164.0,0.492833852767944,0.0,0.0,0.0,5.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.678455889225006,0.861536383628845,0.0,0.0,0.0,0.0,0.0,27.0978755950928,0.0,0.0,0.0,28.6604595184326,0.0,0.0,1788.55285644531,43.763298034668,1.0,0.0,12.0,0.0,0.0,2205.14819335938,0.0,1.0,48.317195892334,66.7600021362305,3354.70263671875,47.9851036071777,0.5,0.0,0.0,3632.486328125,0.0,0.0,0.0,0.0,3387.58374023438,44.0,0.0,0.0,0.0,17.0366878509521,0.0,0.0,0.0,16.7338409423828,0.0,0.0,11.6090278625488,25.5196952819824,0.0,0.0,1.0,1.80543994903564,0.0,10.7621765136719,4.62402105331421,0.0,0.0680413842201233,0.0,9.46805286407471,0.0,0.611773610115051,1.0,0.0,8.2356071472168,134.0,0.0,0.0958191603422165,0.0,7.29465103149414,0.0,1.69828367233276,0.0,0.0,5.15149354934692,0.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.257582873106003,0.0,0.0,0.0,0.0,0.206043154001236,0.0,0.319035589694977,0.0,0.0,0.0,0.0,0.0,0.0999792814254761,0.0,0.0,8.10000038146973,0.0,-0.0604820139706135,0.0,0.0,0.0,0.0,4.0,0.0,0.0150372451171279,1.0,2.28571438789368,0.0,-0.00462723290547729,1.08925569057465,0.0,7.84504300099798e-05,0.0,1.0,1.33925569057465,1.0,1.37377345561981,0.0,5.35852861404419,0.0,0.0,2.86609601974487,0.0,1.81873166561127,0.0,0.0,0.133333340287209,0.0,0.0,0.0,0.0,1.15427267551422,234.029998779297,0.0,0.0,1.0,0.0166666675359011,0.0,0.661759674549103,0.0,1.0,0.0320750139653683,0.0,0.377105087041855,0.0,0.0160375069826841,90.0,1.0,0.106610611081123,0.0,0.0,0.0,0.0,0.0430331490933895,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.0,0.102062076330185,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.824745535850525,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,11.4944448471069,0.0,0.0,0.0,10.8582649230957,0.0,0.0,460.383422851562,13.2179288864136,1.0,0.0,5.0,0.0,0.0,494.198852539062,0.0,0.0,12.7162055969238,58.6100006103516,588.390625,8.32892513275146,0.5,0.0,0.0,489.249664306641,0.0,0.0,0.0,0.0,271.269897460938,11.0,0.0,1.0,0.0,6.08364343643188,0.0,0.0,0.0,7.39734125137329,0.0,0.0,4.8425350189209,4.74510288238525,0.0,0.0,1.0,0.402368932962418,0.0,3.78362226486206,0.0,0.0,0.0,0.0,3.09851837158203,0.0,0.117851130664349,0.0,0.0,2.03653573989868,44.0,0.0,0.0,0.0,1.41711032390594,0.0,0.257363170385361,0.0,0.0,0.569035589694977,1.0
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,1.7175041437149,0.0,0.0,0.0,0.0,1.9637246131897,0.333333343267441,2.62443423271179,0.0,0.0,1.0,0.0,0.0,0.167921483516693,0.0,0.0,13.0050001144409,0.0,-0.0559106990695,0.0,0.0,0.0,1.0,5.17479181289673,0.0,-0.0341699831187725,1.0,2.40000009536743,0.0,0.0136532988399267,3.42143082618713,0.0,-0.0104576088488102,0.0,0.800000011920929,5.02519607543945,5.9316611289978,6.83550786972046,0.0,10.0512342453003,0.0,0.0,5.87382888793945,0.0,4.50619506835938,0.0,0.0,0.564284384250641,0.0,0.0,0.0,0.0,3.32010507583618,783.030029296875,0.0,0.0441941730678082,5.0,0.116837978363037,0.0,2.44508051872253,0.0,0.0,0.153896108269691,0.0,1.68647444248199,0.0,0.218667790293694,276.0,4.0,1.01064896583557,0.0,1.0,0.0,0.0,0.663553297519684,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,590.0,0.37359693646431,1.26940941810608,0.0,0.0,5.16992521286011,0.0,0.0,0.0,1.4816472530365,0.0,0.0,8.0,0.865038931369781,0.619346439838409,0.0,0.0,0.0,1.0,0.0,19.9089260101318,0.0,0.0,0.0,21.2179279327393,0.0,0.0,1214.70654296875,31.0482978820801,1.0,0.0,7.0,0.0,0.0,1457.87768554688,0.0,0.0,31.4352073669434,40.5400009155273,2120.61108398438,24.660737991333,0.444444447755814,0.0,0.0,1998.58044433594,0.0,0.0,0.0,0.0,1520.55810546875,29.0,0.0,0.0,0.0,9.72837352752686,0.0,0.0,0.0,12.6983060836792,0.0,0.0,8.66470336914062,17.9952964782715,0.0,0.0,1.0,1.29794895648956,1.0,8.04429340362549,0.0,1.0,0.0,0.0,7.00023889541626,0.0,0.480313450098038,0.0,0.0,5.66181039810181,98.0,0.0,0.0,0.0,4.6181435585022,0.0,1.22168064117432,0.0,0.0,3.27479839324951,0.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.34548366069794,0.0,0.0,0.0,0.0,1.3047057390213,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.103236570954323,0.0,0.0,8.10000038146973,0.0,-0.012208541855216,0.0,0.0,0.0,0.0,2.93877553939819,0.0,-0.0266903396695852,0.0,1.75,0.0,-0.0425612591207027,2.00613451004028,0.0,0.0172219071537256,0.0,0.666666686534882,2.69851565361023,3.53277564048767,3.27736973762512,0.0,7.1337308883667,0.0,0.0,3.64421582221985,0.0,3.03394603729248,0.0,0.0,0.588477849960327,0.0,0.0,0.0,0.0,1.88746237754822,106.040000915527,0.0,0.0,4.0,0.0944911167025566,0.0,1.37034583091736,0.0,0.0,0.020833333954215,0.0,0.525758147239685,0.0,0.0828964710235596,76.0,0.0,0.312152802944183,0.0,0.0,0.0,0.0,0.0272772368043661,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,110.0,0.0555555559694767,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.600180268287659,0.222222223877907,0.0,0.0,0.0,0.0,0.0,33.4982490539551,0.0,0.0,0.0,16.0213966369629,0.0,0.0,691.164611816406,26.0427951812744,0.0,0.0,2.0,0.0,0.0,768.861328125,0.0,0.0,29.927339553833,26.0200004577637,999.722778320312,36.1596565246582,0.400000005960464,0.0,0.0,836.970642089844,0.0,0.0,0.0,0.0,367.911956787109,13.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,7.72361469268799,0.0,0.0,4.60906076431274,5.11154460906982,0.0,0.0,0.0,0.952529728412628,0.0,4.39026069641113,0.0,0.0,0.0,0.0,3.34344482421875,3.0,0.272165536880493,0.0,0.0,2.35571956634521,48.0,0.0,0.0,0.0,1.30466866493225,0.0,0.952288031578064,0.0,0.0,0.69780433177948,1.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.882540822029114,0.0,0.0,0.0,0.0,1.17420744895935,0.0,0.111111111938953,0.0,0.0,3.0,0.0,0.0,0.0189050417393446,0.0,0.0,8.10000038146973,0.0,-0.00777870789170265,0.0,0.0,0.0,0.0,2.93877553939819,0.0,-0.00169519090559334,0.0,1.75,0.0,0.000671955232974142,2.15380668640137,0.0,0.0014538960531354,0.0,0.666666686534882,2.17273211479187,3.30192732810974,3.37359476089478,0.0,6.73205089569092,0.0,0.0,3.44337558746338,0.0,2.79305505752563,0.0,0.0,0.516346037387848,0.0,0.0,0.0,0.0,1.88237142562866,439.010009765625,0.0,0.0,4.0,0.131445854902267,0.0,0.982852399349213,0.0,0.0,0.020833333954215,0.0,0.630813658237457,0.0,0.0745281279087067,80.0,3.0,0.205973982810974,0.0,0.0,0.0,0.0,0.0328614637255669,0.0,0.0,0.766309440135956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,111.0,0.0555555559694767,2.44948983192444,0.0,0.0,4.32192802429199,0.0,0.0,0.0,5.42161178588867,0.0,0.0,3.0,0.509430050849915,0.222222223877907,0.0,0.0,0.0,0.0,0.0,10.3599882125854,0.0,0.0,0.0,10.1661853790283,0.0,0.0,575.280090332031,14.3323707580566,0.0,0.0,2.0,0.0,0.0,632.276123046875,0.0,0.0,13.498556137085,26.0200004577637,832.702697753906,6.33237028121948,0.400000005960464,0.0,0.0,699.80517578125,0.0,0.0,0.0,0.0,288.913543701172,13.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,7.72361469268799,0.0,0.0,4.60906076431274,5.65685415267944,0.0,0.0,0.0,0.942809045314789,0.0,4.380539894104,0.0,3.0,0.0,0.0,3.42994904518127,0.0,0.333333343267441,0.0,0.0,2.10210156440735,48.0,0.0,0.0,0.0,1.57683420181274,0.0,1.01162731647491,0.0,0.0,0.601579308509827,1.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.18857359886169,0.0,0.0,0.0,0.0,4.06783056259155,0.5,0.42459636926651,0.0,0.0,0.0,0.0,0.0,0.229722589254379,0.0,0.0,12.0714282989502,0.0,0.0272514652460814,0.0,0.0,0.0,0.0,4.24489784240723,0.0,-0.0752719342708588,0.0,2.02040815353394,0.0,-0.122439339756966,3.83057880401611,0.0,-0.0322349928319454,0.0,0.5,6.0276346206665,9.12546539306641,8.44773578643799,0.0,9.93317699432373,0.0,0.0,4.92348861694336,0.0,4.0654501914978,0.0,0.0,0.801852881908417,0.0,0.0,0.0,0.0,3.62600493431091,14.0799999237061,0.0,0.0,6.0,0.394132077693939,0.0,2.02002215385437,0.0,0.0,0.015625,0.0,1.01001107692719,0.0,0.0955731347203255,128.0,0.0,0.458130538463593,0.0,2.0,0.0,0.0,0.13349212706089,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,268.0,0.0370370373129845,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.488642752170563,0.206568524241447,0.0,0.0,0.0,0.0,0.0,54.4726943969727,0.0,0.0,0.0,25.0318050384521,0.0,0.0,1083.04675292969,42.2883987426758,0.0,0.0,0.0,0.0,0.0,1269.25231933594,0.0,0.0,81.9136734008789,34.1399993896484,1798.45141601562,78.7167434692383,0.333333343267441,0.0,0.0,1833.33618164062,0.0,0.0,0.0,0.0,1116.6455078125,25.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0414514541626,0.0,0.0,6.37478542327881,0.0,0.0,0.0,0.0,1.4066948890686,0.0,6.11695098876953,0.0,0.0,0.0,0.0,5.3014235496521,5.0,0.683855593204498,0.0,0.0,3.83057880401611,70.0,0.0,0.0,0.0,2.21158576011658,0.0,2.38675689697266,0.0,0.0,1.1485595703125,0.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0976628810167313,0.0,0.0,5.0,0.0,-0.0319355763494968,0.0,0.0,0.0,0.0,2.25,0.0,-0.0436616763472557,0.0,4.0,0.0,0.0267658121883869,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.47903060913086,0.0,0.0,2.07722210884094,0.0,1.62483763694763,0.0,0.0,0.371153742074966,0.0,0.0,0.0,0.0,0.742307484149933,5.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.601798951625824,0.0,0.0,0.0,0.0,0.0,0.0,28.1382598876953,0.0,0.0,0.0,9.85521221160889,0.0,0.0,250.480194091797,17.5679664611816,1.0,0.0,0.0,0.0,0.0,224.30989074707,0.0,0.0,17.4255065917969,0.0,188.053802490234,0.0,0.333333343267441,0.0,0.0,72.2740325927734,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,2.0,0.40824830532074,0.0,1.80209517478943,0.0,0.0,0.0,0.0,0.816496610641479,3.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,0.420848786830902,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,1.10625565052032,0.0,0.0,0.0,0.0,1.08679091930389,1.66881787776947,0.0555555559694767,0.0,0.0,0.0,0.0,0.0,0.443036794662476,0.0,0.0,12.0,0.0,-0.026647724211216,0.0,0.0,0.0,2.0,5.61224508285522,0.0,-0.243061184883118,4.0,3.515625,0.0,0.00106764759402722,2.47916269302368,0.0,0.00247908150777221,0.0,0.75,2.86081576347351,3.96540641784668,3.16954231262207,0.0,9.44039058685303,0.0,0.0,5.6267523765564,0.0,3.71944761276245,0.0,0.0,0.382951110601425,0.0,0.0,0.0,0.0,2.78131771087646,397.059997558594,0.0,0.0,0.0,0.0766553282737732,0.0,1.40377366542816,0.0,0.0,0.0,0.0,0.695703029632568,0.0,0.0,114.0,0.0,0.35623100399971,0.0,0.0,0.0,0.0,0.214285716414452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,206.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.721703469753265,0.0,0.0,0.0,0.0,4.0,0.0,101.614059448242,0.0,0.0,0.0,23.6337184906006,0.0,0.0,681.130615234375,27.9620876312256,0.0,0.0,0.0,0.0,0.0,706.594787597656,0.0,0.0,47.3452606201172,80.9199981689453,827.613708496094,41.906608581543,0.428571432828903,0.0,0.0,817.472778320312,0.0,2.0,0.0,0.0,606.471252441406,16.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,9.72361469268799,0.0,0.0,5.54011106491089,3.61440801620483,0.0,0.0,0.0,0.856304705142975,0.0,4.48929786682129,0.0,2.0,0.0,0.0,3.91238260269165,0.0,0.383276641368866,0.0,0.0,1.7799928188324,50.0,0.0,0.0,0.0,0.753101885318756,0.0,1.00509333610535,0.0,4.0,0.268245965242386,0.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,1.57566940784454,0.0,0.0,0.0,0.0,1.79495334625244,0.0,2.46687150001526,0.0,0.0,1.0,0.0,0.0,0.134301453828812,0.0,0.0,12.055401802063,0.0,-0.0770390778779984,0.0,0.0,0.0,1.0,4.93827152252197,0.0,0.0131463687866926,1.0,2.419753074646,0.0,0.00584734976291656,2.3773558139801,0.0,-0.018114160746336,0.0,0.800000011920929,4.29504156112671,5.9316611289978,5.76007175445557,0.0,9.64298629760742,0.0,0.0,5.69331121444702,0.0,4.33439064025879,0.0,0.0,0.522997319698334,0.0,0.0,0.0,0.0,3.06816649436951,752.02001953125,0.0,0.0441941730678082,5.0,0.0797588974237442,0.0,2.38791012763977,0.0,0.0,0.153896108269691,0.0,1.6376713514328,0.0,0.218667790293694,261.0,4.0,0.970469951629639,0.0,0.0,0.0,0.0,0.622137665748596,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,513.0,0.37359693646431,1.26940941810608,0.0,0.0,5.08746290206909,0.0,0.0,0.0,1.4816472530365,0.0,0.0,8.0,0.889400243759155,0.628175258636475,0.0,0.0,0.0,1.0,0.0,18.1344566345215,0.0,0.0,0.0,19.6644630432129,0.0,0.0,1155.05725097656,28.3841133117676,1.0,0.0,7.0,0.0,0.0,1376.18273925781,0.0,0.0,25.6644630432129,32.5900001525879,1981.28759765625,21.9965553283691,0.444444447755814,0.0,0.0,1804.4970703125,0.0,0.0,0.0,0.0,1383.19506835938,25.0,0.0,1.0,0.0,9.72837352752686,0.0,0.0,0.0,11.8280630111694,0.0,0.0,8.23718357086182,17.9952964782715,0.0,0.0,1.0,1.21787130832672,0.0,7.67665481567383,0.0,1.0,0.0,0.0,6.07788133621216,0.0,0.191638320684433,0.0,0.0,5.5815896987915,92.0,0.0,0.0,0.0,4.52099752426147,0.0,1.02373147010803,0.0,0.0,3.18392443656921,0.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.546750724315643,0.0,0.0,0.0,0.0,0.59486597776413,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.268622517585754,0.0,0.0,9.0,0.0,-0.0949278473854065,0.0,0.0,0.0,2.0,4.83950614929199,0.0,-0.152585357427597,0.0,4.5,0.0,0.155173391103745,0.910683631896973,0.0,-0.00501362141221762,0.0,1.0,0.902368903160095,0.5,0.922589004039764,0.0,7.24494934082031,0.0,0.0,4.04616928100586,0.0,2.6831374168396,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.76840019226074,328.029998779297,0.0,0.0,0.0,0.0,0.0,0.614792108535767,0.0,0.0,0.0,0.0,0.372521251440048,0.0,0.0,72.0,0.0,0.0874817743897438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,100.0,0.0,1.41421353816986,0.0,0.0,4.16992521286011,0.0,0.0,0.0,2.30940103530884,0.0,0.0,0.0,0.837581992149353,0.0,0.0,0.0,0.0,2.0,0.0,25.1999759674072,0.0,0.0,0.0,12.5676584243774,0.0,0.0,426.856536865234,14.2318429946899,0.0,0.0,0.0,0.0,0.0,417.704132080078,0.0,0.0,17.7674465179443,9.22999954223633,441.519622802734,9.90347480773926,0.5,0.0,0.0,362.271209716797,0.0,0.0,0.0,0.0,267.556091308594,8.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,7.27602100372314,0.0,0.0,4.20190715789795,2.30940103530884,0.0,0.0,0.0,0.577350258827209,0.0,3.26254224777222,0.0,4.0,0.0,0.0,2.19858479499817,2.0,0.0,1.0,0.0,1.02022004127502,34.0,0.0,0.0,0.0,0.569035589694977,0.0,0.570414543151855,0.0,2.0,0.117851130664349,0.0
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,1.46273601055145,0.0,0.0,0.0,0.0,1.59013366699219,1.24381601810455,1.35123538970947,0.0,0.0,0.0,1.24080646038055,0.0,0.764472544193268,0.0,0.0,13.4320983886719,0.0,-0.429035246372223,0.0,0.0,0.0,2.0,5.32544374465942,0.0,0.161953657865524,4.0,2.55999994277954,0.0,-0.234380409121513,3.43322372436523,0.0,0.157591789960861,0.0,0.800000011920929,5.33153676986694,5.9316611289978,7.08817863464355,0.0,8.94528102874756,0.0,0.0,5.19533109664917,0.0,3.9709734916687,0.0,0.0,0.55485999584198,0.0,0.0,0.0,0.0,2.87000226974487,884.090026855469,0.0,0.0453609228134155,0.0,0.111196331679821,0.0,1.90305685997009,0.0,1.0,0.115754850208759,0.0,1.16443407535553,0.25,0.145443856716156,240.0,0.0,0.610032260417938,0.0,0.0,0.0,0.0,0.29176852107048,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,496.0,0.326092690229416,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.800910890102386,0.601661562919617,0.0,0.0,0.0,3.0,0.0,22.3122978210449,0.0,0.0,0.0,21.3220348358154,0.0,0.0,907.697875976562,32.283260345459,1.0,0.0,0.0,0.0,0.0,1070.31323242188,1.0,0.0,35.1358375549316,141.300003051758,1516.79711914062,29.1673641204834,0.444444447755814,0.5,0.0,1430.97229003906,1.0,0.0,0.0,2.0,1107.89123535156,27.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,12.5769853591919,0.0,0.0,8.04091262817383,4.27112150192261,0.0,0.0,0.0,1.34810972213745,1.0,7.34548091888428,0.0,2.0,0.0,0.0,6.39535140991211,0.0,0.437684178352356,1.0,0.0,5.02612113952637,88.0,0.0,0.0,0.0,3.58379697799683,0.0,1.15856325626373,0.0,5.0,2.41229176521301,0.0
-InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.868088901042938,0.0,0.0,0.0,0.0,0.989021480083466,0.142857149243355,1.32471287250519,0.0,0.0,0.0,0.0,0.0,0.153069943189621,0.0,0.0,12.4567470550537,0.0,-0.0342711210250854,0.0,0.0,0.0,0.0,5.10416650772095,0.0,-0.0672850757837296,2.0,2.83111119270325,0.0,0.0277267191559076,3.11453151702881,0.0,0.00826995726674795,0.0,0.800000011920929,3.48781371116638,5.26933193206787,4.9586329460144,0.0,8.51322937011719,0.0,0.0,4.75063180923462,0.0,3.54718971252441,0.0,0.0,0.462432771921158,0.0,0.0,0.0,0.0,2.39420700073242,601.039978027344,0.111111111938953,0.0,6.0,0.070810928940773,0.0,1.44647336006165,0.0,0.0,0.0481125228106976,0.0,0.996574282646179,0.0,0.073350615799427,230.0,2.0,0.502102375030518,0.0,0.0,0.0,0.0,0.245594993233681,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,440.0,0.136082768440247,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.76200532913208,0.350732952356339,0.0,0.0,0.0,0.0,0.0,18.268913269043,0.0,0.0,0.0,17.9965553283691,0.0,0.0,966.334899902344,25.9931087493896,0.0,0.0,6.0,0.0,0.0,1112.6123046875,0.0,0.0,27.100040435791,92.5,1516.52697753906,17.660737991333,0.444444447755814,0.0,0.0,1439.82458496094,0.0,0.0,0.0,0.0,983.597290039062,24.0,0.0,0.0,0.0,5.46963167190552,0.0,0.0,0.0,11.7067422866821,0.0,0.0,7.57538747787476,15.0080585479736,0.0,0.0,0.0,1.27614235877991,0.0,7.05539989471436,0.0,0.0,0.0,0.0,5.94414329528809,0.0,0.416666656732559,0.0,0.0,4.03467750549316,82.0,0.0,0.0,0.0,3.39886808395386,0.0,0.852615058422089,0.0,0.0,2.18593811988831,2.0
-InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.541820108890533,0.0,0.0,0.0,0.0,0.450009286403656,0.25,1.03165686130524,0.0,0.0,2.0,0.251976311206818,0.0,0.387063324451447,0.0,0.0,14.0625,0.0,-0.155296474695206,0.0,0.0,0.0,2.0,7.34999990463257,0.0,-0.00184348598122597,1.0,5.77777767181396,0.0,-0.111889742314816,1.40857458114624,0.0,0.0677135810256004,0.0,0.833333313465118,2.32139992713928,1.74020218849182,2.29936194419861,0.0,9.56467533111572,0.0,0.0,5.3227481842041,0.0,3.55871200561523,0.0,0.0,0.406117677688599,0.0,0.0,0.0,0.0,1.92988407611847,849.039978027344,0.0,0.0,2.0,0.0,0.0,1.28148639202118,0.0,0.0,0.0277777779847383,0.0,0.699812471866608,0.0,0.0252291187644005,260.0,0.0,0.357243090867996,0.0,1.0,0.0,0.0,0.205837965011597,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,517.0,0.0833333358168602,2.53432321548462,0.0,0.0,5.0,0.0,0.0,0.0,1.77172791957855,0.0,0.0,6.0,0.829270720481873,0.117851130664349,0.0,0.0,0.0,2.0,0.0,18.6833953857422,0.0,0.0,0.0,17.660737991333,0.0,0.0,782.694763183594,23.0445728302002,1.0,0.0,4.0,0.0,0.0,846.2294921875,0.0,0.0,20.1590156555176,58.560001373291,1036.89685058594,19.9886741638184,0.454545468091965,0.0,0.0,936.106262207031,0.0,0.0,0.0,1.0,787.4296875,18.0,0.0,0.0,0.0,4.95188188552856,0.0,0.0,0.0,11.9662551879883,0.0,0.0,7.61339235305786,8.87303447723389,0.0,0.0,1.0,1.10517168045044,0.0,6.64584970474243,0.0,3.0,0.0,0.0,4.2727255821228,0.0,0.0,1.0,0.0,3.63410830497742,72.0,0.0,0.0,0.0,2.32232642173767,0.0,0.433609813451767,0.0,1.0,1.4312196969986,0.0
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.60065895318985,0.0,0.0,0.0,0.0,0.643736004829407,0.0,1.18877732753754,0.0,0.0,0.0,0.0,0.0,0.167521744966507,0.0,0.0,12.4567470550537,0.0,-0.058197483420372,0.0,0.0,0.0,0.0,5.55765581130981,0.0,-0.0253850612789392,0.0,3.49519896507263,0.0,-0.0238990858197212,2.30230164527893,0.0,-0.0223735794425011,0.0,1.0,2.67227935791016,2.94815921783447,3.68958640098572,0.0,8.6817512512207,0.0,0.0,4.83367490768433,0.0,3.46182107925415,0.0,0.0,0.398974478244781,0.0,0.0,0.0,0.0,2.17405438423157,660.039978027344,0.464158892631531,0.0,5.0,0.0277777779847383,0.0,1.28828120231628,0.0,0.0,0.0518340393900871,0.0,0.85411274433136,0.0,0.0649764463305473,257.0,0.0,0.352294057607651,0.0,0.0,0.0,0.0,0.173916861414909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,474.0,0.151374712586403,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.902016699314117,0.326454192399979,0.0,0.0,0.0,0.0,0.0,17.8544330596924,0.0,0.0,0.0,18.1627388000488,0.0,0.0,913.366271972656,25.3254795074463,0.0,0.0,7.0,0.0,0.0,1025.1259765625,0.0,0.0,23.6854667663574,87.2900009155273,1340.40197753906,15.7162055969238,0.5,0.0,0.0,1194.51867675781,0.0,0.0,0.0,0.0,822.327270507812,21.0,0.0,0.0,0.0,6.64601612091064,0.0,0.0,0.0,11.5436058044434,0.0,0.0,7.64786720275879,12.8742036819458,0.0,0.0,0.0,1.16832792758942,0.0,6.99524545669556,0.0,0.0,0.0,0.0,5.50887489318848,0.0,0.16666667163372,1.0,0.0,3.90935230255127,80.0,0.0,0.0,0.0,3.31661820411682,0.0,0.613253593444824,0.0,0.0,1.87282335758209,3.0
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,1.77332270145416,0.0,0.0,0.0,0.0,2.30344223976135,0.0,2.5759220123291,0.0,0.0,0.0,0.0,0.0,0.523164927959442,0.0,0.0,13.0050001144409,0.0,-0.147959813475609,0.0,0.0,0.0,0.0,4.83555555343628,0.0,-0.22543115913868,0.0,2.40000009536743,0.0,-0.067031167447567,3.86641621589661,0.0,0.0605561919510365,0.0,0.800000011920929,4.97002696990967,9.51926708221436,8.09933853149414,0.0,11.6614713668823,0.0,0.0,6.39368438720703,0.0,5.25902843475342,0.0,0.0,0.890355944633484,0.0,0.0,0.0,0.0,3.85741233825684,270.059997558594,0.0,0.0,8.0,0.242063492536545,0.0,2.19124722480774,0.0,0.0,0.0520833320915699,0.0,1.61290204524994,0.0,0.152568072080612,280.0,0.0,0.932097136974335,0.0,0.0,0.0,0.333333343267441,0.555804252624512,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,571.0,0.16666667163372,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.536491930484772,0.0,0.0,0.0,12.0,0.0,50.3999519348145,0.0,0.0,0.0,29.1353168487549,0.0,0.0,1362.29150390625,48.2706336975098,0.0,0.0,4.0,0.0,0.0,1614.326171875,0.0,0.0,65.4706115722656,18.4599990844727,2323.45483398438,42.8632583618164,0.444444447755814,0.0,0.0,2298.24780273438,0.0,0.0,0.0,0.0,1653.79333496094,31.0,0.0,0.0,0.0,1.53261888027191,0.0,0.0,0.0,12.861442565918,0.0,0.0,8.54171371459961,12.8930206298828,0.0,0.0,0.0,1.60947573184967,0.0,8.36366748809814,0.0,0.0,0.0,0.0,7.18527793884277,4.0,0.5,2.0,0.0,5.54163694381714,100.0,0.0,0.0,0.0,5.05364370346069,0.0,1.91560888290405,0.0,0.0,3.56174755096436,0.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,44.4492645263672,0.0,0.0,0.0,0.0,89.2619247436523,0.0,5.88321208953857,0.0,0.0,0.0,0.0,0.0,0.650667309761047,0.0,0.0,13.4399995803833,0.0,0.113576859235764,0.0,0.0,0.0,0.0,2.22222232818604,0.0,-0.149102911353111,0.0,0.449999988079071,0.0,-0.709297060966492,18.0511207580566,0.0,0.187556475400925,0.0,0.5,39.6188278198242,0.0,78.5701141357422,0.0,16.7471828460693,0.0,0.0,9.37359142303467,4.44149208068848,12.0342350006104,0.0,0.0,4.87904167175293,0.0,0.125,0.72766101360321,0.0,15.3058862686157,205.110000610352,0.0,0.941946685314178,0.0,6.60338497161865,0.0,13.9175109863281,0.0,0.0,3.82886695861816,2.77818655967712,11.7746887207031,0.0,11.9094018936157,221.0,0.0,8.83083152770996,0.0,1.0,8.0,0.0,5.95126962661743,0.0,0.125,0.0,0.0,0.0,0.894337594509125,0.0,0.0,0.0,0.0,604.0,3.57286286354065,0.0,0.0,0.0,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.496642678976059,10.947527885437,0.0,0.0,0.0,1.0,0.0,98.9020080566406,21.1966533660889,0.0,0.0,44.8494644165039,0.0,0.0,3548.76123046875,116.025581359863,1.0,0.0,0.0,0.0,0.0,5266.41943359375,0.0,9.0,273.047332763672,17.0699996948242,10314.2861328125,258.300506591797,0.333333343267441,0.0,0.0,10821.19921875,0.0,0.0,0.0,0.0,5272.8779296875,72.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0773506164551,0.0,0.0,9.15470027923584,0.0,0.0,0.0,0.0,4.49102544784546,0.0,11.5013885498047,0.0,0.0,0.644337594509125,0.0,14.3867511749268,10.0,5.66212558746338,0.0,0.0,13.2141017913818,164.0,0.0,2.2745189666748,0.0,11.3249454498291,0.0,20.1084079742432,0.0,0.0,8.67335605621338,0.0
-InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,2.63524985313416,0.0,0.0,0.0,0.0,1.97200894355774,0.720292091369629,2.76169943809509,0.0,0.0,4.0,0.984731912612915,0.0,0.661913633346558,0.0,0.0,28.2387504577637,0.0,-0.331661283969879,0.0,0.0,0.0,6.0,13.1852550506592,0.0,0.0240117516368628,2.0,9.29156303405762,0.0,0.00728317257016897,7.19754362106323,0.0,-0.0270747188478708,0.0,0.888888895511627,6.27667570114136,3.33102440834045,6.6810188293457,0.0,19.3888626098633,0.0,0.0,10.9468851089478,2.18875312805176,9.30609321594238,0.0,0.0,2.28796982765198,0.0,0.0,0.353553384542465,0.0,5.6122579574585,3497.06005859375,0.0,0.0,4.0,0.261453151702881,0.0,3.18227863311768,0.0,0.0,0.0561312772333622,0.0645497217774391,1.94806671142578,0.0,0.0477074943482876,837.0,2.0,1.03894066810608,0.0,2.0,0.0,0.200000002980232,0.72589898109436,0.0,0.0,0.782973527908325,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3480.0,0.170103460550308,7.41517496109009,0.0,0.0,6.0,0.0,0.0,0.0,3.50616240501404,0.0,0.0,10.0,0.883366346359253,0.194434314966202,2.13808989524841,0.0,0.0,4.0,0.0,36.6468124389648,0.0769230797886848,0.0,0.0,35.6567344665527,0.0,0.0,1931.24096679688,50.8698577880859,2.0,0.0,8.0,0.0,0.0,2176.9736328125,0.0,2.0,53.3097457885742,93.0599975585938,2895.67626953125,41.6530113220215,0.470588237047195,0.0,0.0,2864.17553710938,0.0,0.0,0.0,0.0,2478.244140625,47.0,0.0,0.0,0.0,20.2350521087646,0.0,0.0,0.0,23.777811050415,0.0,0.0,15.0265111923218,19.7639865875244,0.0,0.0,2.0,3.35184407234192,0.0,14.2792291641235,4.46268129348755,6.0,0.40824830532074,0.0,10.8674459457397,0.0,1.52992963790894,2.0,0.0,6.69744825363159,158.0,0.0,0.40824830532074,0.0,5.40111112594604,0.0,2.91689682006836,0.0,0.0,3.52831888198853,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.323895931243896,0.0,0.0,0.0,0.0,0.286372244358063,0.0,0.0833333358168602,0.0,0.0,1.0,0.0,0.0,0.0158196594566107,0.0,0.0,6.125,0.0,-0.00656501203775406,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.00125011580530554,0.0,1.48760330677032,0.0,-0.00265463534742594,1.13807117938995,0.0,5.97015277890023e-05,0.0,0.333333343267441,1.04044008255005,1.0,1.13807117938995,0.0,4.88675117492676,0.0,0.0,2.61602544784546,0.0,1.85658800601959,0.0,0.0,0.227670907974243,0.0,0.0,0.0,0.0,1.18846142292023,233.009994506836,0.0,0.0,2.0,0.0481125228106976,0.0,0.586787641048431,0.0,0.0,0.0277777779847383,0.0,0.330187529325485,0.0,0.0438152849674225,54.0,1.0,0.087630569934845,0.0,0.0,0.0,0.0,0.0160375069826841,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.0,0.0833333358168602,1.3731781244278,0.0,0.0,4.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,5.0,0.513675391674042,0.16666667163372,0.0,0.0,0.0,0.0,0.0,8.35998821258545,0.0,0.0,0.0,8.16618537902832,0.0,0.0,388.408355712891,10.3323707580566,0.0,0.0,4.0,0.0,0.0,412.381530761719,0.0,0.0,8.49855613708496,26.0200004577637,494.454864501953,2.16618514060974,0.25,0.0,0.0,354.897430419922,0.0,0.0,0.0,0.0,78.6523818969727,8.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,5.98312759399414,0.0,0.0,3.80453038215637,4.29827976226807,0.0,0.0,0.0,0.471404522657394,0.0,3.23902487754822,0.0,1.0,0.0,0.0,2.54033637046814,0.0,0.16666667163372,0.0,0.0,1.50166130065918,36.0,0.0,0.0,0.0,1.02437734603882,0.0,0.429558366537094,0.0,0.0,0.333333343267441,1.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,1.09116661548615,0.0,0.0,0.0,0.0,1.3230996131897,0.5,0.417763590812683,0.0,0.0,0.0,0.0,0.0,0.272572845220566,0.0,0.0,10.0833330154419,0.0,-0.107843726873398,0.0,0.0,0.0,0.0,3.80622839927673,0.0,0.0329131819307804,1.0,2.25,0.0,-0.0566328763961792,2.41046333312988,0.0,-0.0992497056722641,0.0,0.666666686534882,3.39291405677795,5.45069169998169,4.89040517807007,0.0,7.35529947280884,0.0,0.0,3.75500011444092,0.0,2.97611165046692,0.0,0.0,0.531864583492279,0.0,0.0,0.0,0.0,1.93597447872162,157.050003051758,0.0,0.0,4.0,0.101337566971779,0.0,1.18255412578583,0.0,0.0,0.020833333954215,0.0,0.738050639629364,0.0,0.0696903541684151,100.0,1.0,0.228746086359024,0.0,1.0,0.0,0.0,0.0710627138614655,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,184.0,0.0555555559694767,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.517878711223602,0.198741674423218,0.0,0.0,0.0,0.0,0.0,29.3344326019287,0.0,0.0,0.0,16.7338447570801,0.0,0.0,724.361877441406,26.5779724121094,1.0,0.0,2.0,0.0,0.0,820.535339355469,0.0,0.0,30.8616981506348,63.3199996948242,1097.31689453125,28.8221950531006,0.400000005960464,0.0,0.0,998.400329589844,0.0,0.0,0.0,0.0,603.584655761719,17.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,9.30096530914307,0.0,0.0,5.51974439620972,5.67623996734619,0.0,0.0,1.0,1.18624353408813,0.0,5.32084846496582,0.0,0.0,0.0,0.0,3.87790775299072,2.0,0.350732952356339,0.0,0.0,2.92609214782715,58.0,0.0,0.0,0.0,2.07476544380188,0.0,0.948082387447357,0.0,0.0,0.778800189495087,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.16243277490139,0.0,,0.0,,0.137870818376541,0.333333343267441,0.0833333358168602,,,0.0,0.0,,0.121545106172562,,,6.125,0.0,-0.0249763056635857,,0.0,,0.0,2.51999998092651,,-0.0598856881260872,,1.48760330677032,0.0,0.0249763056635857,1.13807117938995,,-0.000886865018401295,,0.333333343267441,1.04044008255005,1.0,1.13807117938995,0.0,4.20382833480835,,,2.27456378936768,0.0,1.48871433734894,0.0,,0.129099443554878,,0.0,0.0,,0.881731867790222,140.020004272461,0.0,0.0,2.0,0.0166666675359011,0.0,0.464163094758987,,0.0,0.0277777779847383,0.0,0.259390205144882,0.0,0.0248451996594667,54.0,0.0,0.0496903993189335,0.0,,0.0,0.0,0.00555555569007993,,0.0,0.0,,,0.0,,0.0,,0.0,60.0,0.0833333358168602,0.0,,,4.0,0.0,,,0.0,0.0,,6.0,0.460381209850311,0.16666667163372,0.0,,0.0,0.0,0.0,9.54893779754639,0.0,,,8.66418361663818,,0.0,310.432037353516,11.3283681869507,0.0,,4.0,,,331.359985351562,,0.0,10.1028366088867,40.4599990844727,393.240386962891,2.66418385505676,0.25,0.0,,277.594329833984,0.0,,,,60.4979057312012,8.0,,,,3.96540641784668,,,,5.98312759399414,,0.0,3.80453038215637,4.29827976226807,,,0.0,0.471404522657394,,3.23902487754822,0.0,0.0,0.0,,2.54033637046814,,0.16666667163372,,,1.50166130065918,36.0,0.0,0.0,,1.02437734603882,,0.206806227564812,0.0,0.0,0.333333343267441,
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.44450169801712,0.0,0.0,0.0,0.0,0.444592177867889,0.5,0.307529658079147,0.0,0.0,0.0,0.0,0.0,0.0961242616176605,0.0,0.0,9.09090900421143,0.0,0.00465727504342794,0.0,0.0,0.0,0.0,3.59999990463257,0.0,-0.0179443098604679,0.0,2.21453285217285,0.0,-0.0474402830004692,1.85140001773834,0.0,-0.0189049802720547,0.0,0.666666686534882,2.5294976234436,1.65096366405487,3.35758996009827,0.0,5.65046167373657,0.0,0.0,2.90413928031921,0.0,2.07536292076111,0.0,0.0,0.281375914812088,0.0,0.0,0.0,0.0,1.25118947029114,214.050003051758,0.200000002980232,0.0,3.0,0.0322748608887196,0.0,0.718813240528107,0.0,0.0,0.0240562614053488,0.0,0.427555739879608,0.577350258827209,0.0385360643267632,89.0,0.0,0.120613142848015,0.0,2.0,0.0,0.0,0.0325636155903339,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,148.0,0.0680413842201233,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.524660468101501,0.175366476178169,0.0,0.0,0.0,0.0,0.0,13.6289024353027,0.0,0.0,0.0,12.6054878234863,0.0,0.0,481.759552001953,17.4357643127441,0.0,0.0,3.0,0.0,0.0,535.915954589844,0.0,0.0,16.6854667663574,86.1800003051758,692.737670898438,13.2938442230225,0.400000005960464,0.0,0.0,587.988159179688,0.0,0.0,0.0,0.0,319.478485107422,14.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.0,8.43072128295898,0.0,0.0,5.10906076431274,5.85380077362061,0.0,0.0,0.0,0.993793487548828,0.0,4.80337953567505,0.0,0.0,0.0,0.0,3.37654876708984,0.0,0.232307806611061,0.0,0.0,2.50549149513245,52.0,0.0,0.0,0.0,1.89818668365479,0.0,0.43682649731636,0.0,0.0,0.653482377529144,2.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.166254609823227,0.0,0.0,0.0,0.0,0.151855111122131,0.0,0.421097666025162,0.0,0.0,0.0,0.0,0.0,0.143486276268959,0.0,0.0,9.09090900421143,0.0,-0.0931023955345154,0.0,0.0,0.0,0.0,4.79289960861206,0.0,-0.0065089357085526,1.0,3.78698229789734,0.0,0.0442484207451344,0.721687853336334,0.0,-0.00935067422688007,0.0,0.75,0.760310351848602,0.333333343267441,0.953232765197754,0.0,5.83396482467651,0.0,0.0,3.13429045677185,0.0,1.96463215351105,0.0,0.0,0.139235034584999,0.0,0.0,0.0,0.0,1.09902834892273,290.040008544922,0.0,0.0,1.0,0.0,0.0,0.652855813503265,0.0,0.816496610641479,0.0320750139653683,0.0,0.406144082546234,0.0,0.0160375069826841,120.0,0.0,0.123376287519932,0.0,0.0,0.0,0.0,0.0527128130197525,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,174.0,0.102062076330185,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.646376430988312,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,12.8544330596924,0.0,0.0,0.0,12.1906356811523,0.0,0.0,497.767272949219,15.1316614151001,1.0,0.0,5.0,0.0,0.0,526.741943359375,1.0,0.0,11.5781946182251,68.1399993896484,608.406494140625,7.99683284759521,0.428571432828903,1.0,0.0,478.929138183594,0.0,0.0,0.0,2.0,311.624237060547,10.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,8.10444831848145,0.0,0.0,5.2876935005188,3.58146524429321,0.0,0.0,0.0,0.61237245798111,0.0,4.47523307800293,0.0,0.0,0.0,0.0,2.87701010704041,0.0,0.0,0.0,0.0,2.04485034942627,48.0,0.0,0.0,0.0,1.65869188308716,0.0,0.165842562913895,0.0,0.0,0.739859580993652,0.0
-InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,0.745739877223969,0.0,0.0,0.0,0.0,0.703365445137024,0.0,1.08760070800781,0.0,0.0,1.0,0.0,0.0,0.320334553718567,0.0,0.0,9.55102062225342,0.0,-0.253942877054214,0.0,0.0,0.0,1.0,4.02216053009033,0.0,0.173949792981148,0.0,1.77514791488647,0.0,-0.107535518705845,1.95502305030823,0.0,0.0567683950066566,0.0,1.0,3.19790649414062,2.38110160827637,4.05203819274902,0.0,6.98155975341797,0.0,0.0,3.72411274909973,0.0,2.55646896362305,0.0,0.0,0.268401712179184,0.0,0.0,0.0,0.0,1.77726233005524,328.070007324219,0.0,0.0441941730678082,3.0,0.0488361045718193,0.0,1.17343592643738,0.0,0.0,0.0562950782477856,0.0,0.627199828624725,0.0,0.0619459673762321,133.0,0.0,0.302488088607788,0.0,1.0,0.0,0.0,0.147017642855644,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,229.0,0.219416096806526,0.447213590145111,0.0,0.0,4.70043992996216,0.0,0.0,0.0,1.04004192352295,0.0,0.0,1.0,0.693839132785797,0.329943060874939,0.0,0.0,0.0,0.0,0.0,15.9343976974487,0.0,0.0,0.0,16.5753059387207,0.0,0.0,655.051574707031,22.3229007720947,0.0,0.0,1.0,0.0,0.0,764.899475097656,0.0,0.0,21.5998039245605,84.2300033569336,1052.49780273438,18.3226222991943,0.5,3.20884418487549,0.0,900.181640625,2.00685381889343,0.0,0.0,2.0,655.017700195312,18.0,0.0,1.0,0.0,0.25,0.0,0.0,0.0,9.25914859771729,2.0,0.0,6.3256983757019,2.62074136734009,0.0,0.0,2.0,0.674534440040588,1.0,5.33512830734253,0.0,0.0,0.0,0.0,4.75503921508789,0.0,0.219821989536285,0.0,0.0,3.82666730880737,66.0,0.0,0.0,0.0,2.72473883628845,0.0,0.573776125907898,0.0,0.0,1.70034193992615,0.0
-InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,1.73463225364685,0.0,0.0,0.0,0.0,2.08953762054443,1.39667236804962,2.62149906158447,0.0,0.0,1.0,0.795638740062714,0.0,0.746505558490753,0.0,0.0,19.7530860900879,0.111111111938953,-0.285902768373489,0.0,0.0,0.0,0.0,8.34714031219482,0.0,-0.0137495622038841,1.0,4.46597480773926,0.0,-0.358891546726227,4.72995758056641,0.0,0.40580952167511,0.0,1.0,6.78565692901611,7.68827152252197,9.65364742279053,0.0,13.0786542892456,0.0,0.0,7.28076982498169,0.0,5.50932645797729,0.0,0.0,0.726524353027344,0.0,0.0,0.0,0.0,3.80561757087708,921.090026855469,0.0,0.0340206921100616,5.0,0.115050777792931,0.0,2.55776834487915,0.0,0.0,0.0763120427727699,0.0,1.70460772514343,0.0,0.127887472510338,574.0,1.0,0.92842161655426,0.0,4.0,1.0,0.0,0.524735271930695,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1651.0,0.264777004718781,1.38000857830048,0.0,0.0,5.64385604858398,0.0,0.0,0.0,1.97465336322784,0.0,0.0,9.0,0.812007784843445,0.550861835479736,0.0,0.0,0.0,0.0,0.0,30.7267780303955,0.0,0.0,0.0,30.7645034790039,0.0,0.0,1458.4208984375,45.4483299255371,2.0,0.0,4.0,0.0,0.0,1727.84191894531,0.0,0.0,47.0299873352051,,2452.73608398438,43.2504653930664,0.5,0.0,0.0,2449.11645507812,0.534522473812103,0.0,0.0,0.0,2064.31567382812,40.0,0.0,0.0,0.0,5.98351621627808,0.0,0.0,1.0,18.1374645233154,1.0,0.0,11.8630809783936,15.4732446670532,0.0,1.0,4.0,2.07798218727112,0.0,11.2472867965698,0.0,0.0,0.0,0.0,9.15330028533936,0.0,0.611664891242981,0.0,0.0,7.35732412338257,132.0,3.0,0.0,0.0,5.84061431884766,0.0,1.37897574901581,0.0,1.0,3.96495199203491,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0707106813788414,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0238622296601534,0.0,0.0,6.0,0.0,0.00603731954470277,0.0,0.0,0.0,1.0,3.20000004768372,0.0,-0.0113967172801495,1.0,3.0,0.0,-0.00616778479889035,0.577350258827209,0.0,-0.000403932470362633,0.0,1.0,0.288675129413605,0.0,0.0,0.0,4.10153388977051,0.0,0.0,1.98426699638367,0.0,1.18882751464844,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.682377934455872,166.020004272461,0.0,0.0,0.0,0.0,0.0,0.0707106813788414,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,1.41421353816986,0.0,0.0,3.58496260643005,0.0,0.0,0.0,1.41421353816986,0.0,0.0,1.0,0.743645429611206,0.0,0.0,0.0,0.0,1.0,0.0,7.13445711135864,0.0,0.0,0.0,5.719651222229,0.0,0.0,184.655426025391,5.66446256637573,1.0,0.0,0.0,0.0,0.0,168.299468994141,0.0,0.0,4.8303689956665,32.5900001525879,157.388046264648,1.33209192752838,0.5,0.0,0.0,99.636474609375,0.0,0.0,0.0,0.0,19.2929401397705,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,2.80806040763855,1.0,0.0,0.0,0.0,0.288675129413605,0.0,1.92166829109192,0.0,2.0,0.0,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,20.0,0.0,0.0,0.0,0.0,0.0,0.228824555873871,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.477492660284042,0.0,0.0,0.0,0.0,0.459032356739044,0.0,0.440898448228836,0.0,0.0,1.0,0.25,0.0,0.244370818138123,0.0,0.0,10.0833330154419,0.0,-0.117517873644829,0.0,0.0,0.0,1.0,4.88888883590698,0.0,-0.00101930182427168,1.0,2.77777767181396,0.0,-0.0862112641334534,1.43877148628235,0.0,0.127139896154404,0.0,1.0,2.21943998336792,2.38110160827637,2.64912605285645,0.0,6.87196969985962,0.0,0.0,3.75086307525635,0.0,2.27777886390686,0.0,0.0,0.186996042728424,0.0,0.0,0.0,0.0,1.4420211315155,397.029998779297,0.0,0.0,2.0,0.0331477746367455,0.0,0.943641483783722,0.0,0.0,0.0277777779847383,0.0,0.557740330696106,0.0,0.0252291187644005,112.0,1.0,0.215496212244034,0.0,0.0,0.0,0.0,0.0779455080628395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,197.0,0.0833333358168602,1.39104044437408,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.766309440135956,0.0,0.0,5.0,0.825389325618744,0.107038088142872,0.0,0.0,0.0,0.0,0.0,13.9089260101318,0.0,0.0,0.0,13.1624612808228,0.0,0.0,582.609008789062,17.0480194091797,1.0,0.0,4.0,0.0,0.0,638.148132324219,1.0,0.0,16.9928302764893,53.310001373291,799.304443359375,15.6565818786621,0.5,0.0,0.0,747.610229492188,0.0,0.0,0.0,0.0,533.525817871094,15.0,0.0,0.0,0.0,4.50879764556885,0.0,0.0,0.0,8.97469139099121,0.0,0.0,5.75321865081787,6.5518536567688,0.0,0.0,1.0,0.636082768440247,0.0,4.74108362197876,0.0,2.0,0.0,0.0,3.48364186286926,0.0,0.20412415266037,1.0,0.0,2.84321355819702,54.0,0.0,0.0,0.0,2.00118160247803,0.0,0.380551904439926,0.0,0.0,1.02576541900635,0.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.67358535528183,0.0,0.0,0.0,0.0,0.678319931030273,0.0,0.376645386219025,0.0,0.0,2.0,0.5,0.0,0.376165568828583,0.0,0.0,9.09090900421143,0.0,-0.267198204994202,0.0,0.0,0.0,3.0,4.13265323638916,0.0,0.122123941779137,0.0,2.5,0.0,-0.126084014773369,1.43842041492462,0.0,0.18632735311985,0.0,1.0,1.82261753082275,1.0,2.19912981987,0.0,6.96238088607788,0.0,0.0,3.69664263725281,0.0,2.74740242958069,0.0,0.0,0.3673355281353,0.0,0.0,0.0,0.0,1.78940272331238,466.029998779297,0.0,0.0,0.0,0.0170103460550308,0.0,1.17254662513733,0.0,0.0,0.0456435456871986,0.0,0.717824399471283,0.0,0.0684653222560883,101.0,1.0,0.312392085790634,0.0,1.0,0.0,0.0,0.0929336994886398,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,156.0,0.0833333358168602,2.27918553352356,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.3731781244278,0.0,0.0,1.0,0.977522909641266,0.131445854902267,0.0,0.0,0.0,1.0,0.0,12.9089260101318,0.0,0.0,0.0,12.4948320388794,0.0,0.0,542.871154785156,15.7710237503052,2.0,0.0,0.0,0.0,0.0,591.317565917969,0.0,0.0,14.9928302764893,,735.8369140625,10.7711162567139,0.5,0.0,0.0,624.479797363281,0.0,0.0,0.0,0.0,377.978912353516,13.0,0.0,0.0,0.0,3.53277564048767,0.0,0.0,0.0,8.26758480072021,0.0,0.0,5.23638200759888,3.94154000282288,0.0,0.0,1.0,0.6910440325737,1.0,4.41738939285278,0.0,2.0,0.0,0.0,3.42564511299133,0.0,0.117851130664349,1.0,0.0,2.33118844032288,50.0,1.0,0.0,0.0,1.68361985683441,0.0,0.566248655319214,0.0,0.0,0.810840666294098,0.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.567628145217896,0.0,0.0,0.0,0.0,0.567660868167877,0.0,0.454638779163361,0.0,0.0,1.0,0.0,0.0,0.118569627404213,0.0,0.0,9.09090900421143,0.0,-0.0509822368621826,0.0,0.0,0.0,1.0,4.13265323638916,0.0,-0.00488124089315534,0.0,2.5,0.0,0.0150541979819536,1.4851268529892,0.0,-0.0526616796851158,0.0,1.0,1.61731803417206,1.65096366405487,1.99326038360596,0.0,7.22801208496094,0.0,0.0,3.91264510154724,0.0,2.68522787094116,0.0,0.0,0.342325538396835,0.0,0.0,0.0,0.0,1.71044015884399,331.029998779297,0.0,0.0,2.0,0.0559016987681389,0.0,0.957914292812347,0.0,0.200000002980232,0.0215165745466948,0.0,0.611454904079437,0.0,0.0259728021919727,101.0,1.0,0.288109511137009,0.0,0.0,0.0,0.0,0.107496738433838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,156.0,0.0833333358168602,1.43721640110016,0.0,0.0,4.45943164825439,0.0,0.0,1.0,0.877205312252045,0.0,0.0,3.0,0.757948756217957,0.107038088142872,0.0,0.0,0.0,1.0,0.0,17.847728729248,0.0,0.0,0.0,13.1683406829834,0.0,0.0,683.455139160156,18.4479904174805,1.0,0.0,3.0,0.0,0.0,738.35546875,1.0,0.0,17.0043106079102,75.5400009155273,908.342224121094,12.8381261825562,0.5,0.0,0.0,791.508361816406,0.0,0.0,0.0,0.0,507.843444824219,13.0,0.0,0.0,0.0,2.62074136734009,0.0,0.0,0.0,8.26758480072021,1.0,0.0,5.23638200759888,6.4474196434021,0.0,0.0,2.0,0.70412415266037,0.0,4.44497632980347,0.0,1.0,0.0,0.0,3.34352946281433,0.0,0.16666667163372,0.0,0.0,2.30885934829712,50.0,0.0,0.0,0.0,1.78176558017731,0.0,0.626533687114716,0.0,0.0,0.893471002578735,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.454688489437103,0.0,0.0,0.0,0.0,0.462386935949326,0.0,1.10703253746033,0.0,0.0,0.0,0.0,0.0,0.073395237326622,0.0,0.0,11.484375,0.0,-0.00834529846906662,0.0,0.0,0.0,0.0,5.91499996185303,0.0,-0.0181333404034376,0.0,3.5,0.0,-0.00537424627691507,1.30585181713104,0.0,-0.0232508424669504,0.0,1.0,1.79898548126221,0.965489387512207,2.14255714416504,0.0,8.05161476135254,0.0,0.0,4.63823175430298,0.0,3.12918663024902,0.0,0.0,0.241202265024185,0.0,0.0,0.0,0.0,2.03517818450928,466.029998779297,0.0,0.0,3.0,0.0,0.0,1.29377436637878,0.0,0.0,0.0598527938127518,0.0,0.855744063854218,0.0,0.0423489958047867,240.0,0.0,0.347172290086746,0.0,1.0,0.0,0.0,0.18889881670475,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,408.0,0.185395404696465,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.916371881961823,0.19001992046833,0.0,0.0,0.0,0.0,0.0,16.4944458007812,0.0,0.0,0.0,17.0520210266113,0.0,0.0,813.424011230469,21.3292026519775,0.0,0.0,9.0,0.0,0.0,907.79736328125,0.0,0.0,19.6612949371338,41.4599990844727,1140.24304199219,14.1627397537231,0.5,0.200000002980232,0.0,998.515747070312,0.0,0.0,0.0,1.0,713.195434570312,18.0,0.0,1.0,0.0,11.3306121826172,0.0,0.0,0.0,10.5102252960205,0.0,0.0,7.38134145736694,10.1704950332642,0.0,0.0,0.0,0.61237245798111,0.0,6.0347375869751,0.0,0.0,0.0,0.0,4.93508815765381,0.0,0.0,0.0,0.0,3.76968121528625,72.0,0.0,0.0,0.0,3.02161502838135,0.0,0.392278760671616,0.0,0.0,1.68752896785736,0.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.461769163608551,0.0,0.0,0.0,0.0,0.50458174943924,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,0.0,0.0605827607214451,0.0,0.0,7.11111116409302,0.0,-0.0120040671899915,0.0,0.0,0.0,0.0,2.72222232818604,0.0,-0.0129032032564282,0.0,1.70414197444916,0.0,-0.00937795545905828,1.47827804088593,0.0,-0.00886305514723063,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,5.5206446647644,0.0,0.0,2.88233089447021,0.0,2.20967483520508,0.0,0.0,0.355648905038834,0.0,0.0,0.0,0.0,1.28393113613129,184.029998779297,0.333333343267441,0.0,3.0,0.0277777779847383,0.0,0.726155757904053,0.0,0.0,0.0240562614053488,0.0,0.444296807050705,0.0,0.0550550147891045,67.0,0.0,0.13738726079464,0.0,0.0,0.0,0.0,0.00801875349134207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.60877937078476,0.20412415266037,0.0,0.0,0.0,0.0,0.0,17.4327297210693,0.0,0.0,0.0,11.2841081619263,0.0,0.0,496.256896972656,16.5682163238525,0.0,0.0,3.0,0.0,0.0,538.678894042969,0.0,0.0,14.9282035827637,52.0400009155273,672.976928710938,8.72638034820557,0.400000005960464,0.0,0.0,512.916015625,0.0,0.0,0.0,0.0,180.876937866211,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,0.0,0.0,0.0,2.86036610603333,1.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.48582935333252,0.0,0.0,0.504473328590393,2.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.297906488180161,0.0,0.0,0.0,0.0,0.158441662788391,0.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0521444082260132,0.0,0.0,9.0,0.0,-0.00174343504477292,0.0,0.0,0.0,2.0,4.83950614929199,0.0,-0.00744068343192339,0.0,3.55555558204651,0.0,-0.0075646466575563,1.08925569057465,0.0,-0.00805394724011421,0.0,0.666666686534882,1.20710682868958,0.0,0.804737865924835,0.0,5.75527381896973,0.0,0.0,3.05344557762146,0.0,1.71437311172485,0.0,0.0,0.12855489552021,0.0,0.0,0.0,0.0,1.0364955663681,289.029998779297,0.0,0.0,0.0,0.0152145158499479,0.0,0.583597242832184,0.0,0.0,0.0,0.0,0.218873172998428,0.0,0.0,63.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,2.80396580696106,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.816496610641479,0.0,0.0,2.0,0.785702764987946,0.0,0.0,0.0,0.0,2.0,0.0,10.9089260101318,0.0,0.0,0.0,9.27311706542969,0.0,0.0,325.473388671875,10.7710237503052,1.0,0.0,0.0,0.0,0.0,321.606689453125,0.0,0.0,10.660737991333,34.1399993896484,337.726470947266,8.494553565979,0.400000005960464,0.0,0.0,301.876861572266,0.0,0.0,0.0,0.0,191.92448425293,9.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.0,7.27602100372314,0.0,0.0,4.21874380111694,2.38110160827637,0.0,0.0,0.0,0.5,0.0,3.20102000236511,0.0,2.0,0.0,0.0,2.12665247917175,0.0,0.16666667163372,0.0,0.0,1.37965285778046,34.0,1.0,0.0,0.0,0.537457466125488,0.0,0.27824130654335,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.277053087949753,0.0,0.0,3.20000004768372,0.0,-0.100388512015343,0.0,0.0,0.0,2.0,1.0,0.0,-0.0761098116636276,1.0,0.639999985694885,0.0,0.0379717871546745,0.20412415266037,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.84702563285828,0.0,0.0,1.65710175037384,0.0,1.13791596889496,0.16666667163372,0.0,0.117851130664349,0.0,0.117851130664349,0.0,0.0,0.439337313175201,101.019996643066,0.0,0.0,0.0,0.0,0.0,0.105409257113934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.607325255870819,0.0,0.0,0.0,0.0,1.0,0.0,6.54893827438354,0.0,0.0,0.0,5.99627590179443,0.0,0.0,108.833946228027,3.66418385505676,0.0,0.0,0.0,0.0,0.0,114.96305847168,0.0,0.0,3.10656094551086,32.7599983215332,65.0820922851562,0.0,0.333333343267441,0.0,0.0,32.9785003662109,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,3.69867062568665,0.0,0.0,2.4318516254425,2.0,0.0,0.0,0.0,0.20412415266037,0.0,1.85162401199341,0.0,2.0,0.0,0.0,0.985598564147949,0.0,0.0,1.0,0.0,0.40824830532074,22.0,0.0,0.0,0.0,0.0,0.0,0.0527046285569668,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,3.91983461380005,0.0,0.0,0.0,0.0,5.15105819702148,0.382096260786057,3.43841361999512,0.0,0.0,4.0,1.25992107391357,0.0,0.620561122894287,0.0,0.0,23.6586894989014,0.0,-0.307272553443909,0.0,0.0,0.0,6.0,10.5433883666992,0.0,0.0921952575445175,1.0,6.0357141494751,0.0,-0.183417841792107,4.76005983352661,0.0,0.0991506651043892,0.0,0.857142865657806,7.66808891296387,14.3701467514038,10.5091991424561,0.0,18.1737003326416,0.0,0.0,11.2594976425171,0.0,9.3550271987915,0.0,0.0,1.41102302074432,0.0,0.0,0.0,0.0,6.93497276306152,3677.05004882812,0.0,0.0,0.0,0.211724609136581,0.0,5.06989574432373,0.0,0.0,0.105379417538643,0.0,3.79962778091431,0.0,0.245634317398071,609.0,1.0,2.59690475463867,0.0,2.0,5.0,0.142857149243355,1.77381491661072,0.0,0.0,0.905443370342255,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2246.0,0.179152488708496,6.32910251617432,0.0,0.0,5.85798120498657,0.0,0.0,0.0,8.75294589996338,0.0,0.0,3.0,0.742508113384247,0.516591250896454,0.0,0.0,0.0,9.0,0.0,32.8723449707031,0.0,0.0,0.0,33.3246421813965,0.0,0.0,2088.47900390625,48.8698577880859,3.0,0.0,0.0,0.0,0.0,2457.00122070312,0.0,0.0,51.6492881774902,72.8300018310547,3468.18408203125,50.8661346435547,0.461538463830948,0.0,0.0,3710.44653320312,0.0,0.0,0.0,0.0,3424.6171875,47.0,0.0,0.0,0.0,7.78499889373779,0.0,0.0,0.0,21.1290283203125,0.0,0.0,13.7780961990356,26.1195201873779,0.0,0.0,2.0,2.3577835559845,0.0,12.8519191741943,0.0,4.0,0.0,0.0,10.1912679672241,0.0,0.419363737106323,2.0,0.0,8.52895259857178,150.0,3.0,0.0,0.0,6.49790143966675,0.0,2.73944330215454,0.0,8.0,4.94518232345581,0.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.608342826366425,0.0,0.0,0.0,0.0,0.623713552951813,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.349991887807846,0.0,0.0,10.0833330154419,0.0,-0.00840282440185547,0.0,0.0,0.0,0.0,3.3950617313385,0.0,-0.160521671175957,0.0,1.5625,0.0,-0.0930194854736328,3.64273452758789,0.0,0.00797213707119226,0.0,0.25,4.97606754302979,9.12546539306641,7.01965713500977,0.0,5.66655826568604,0.0,0.0,2.83327913284302,0.0,2.08327913284302,0.0,0.0,0.333319813013077,0.0,0.0,0.0,0.0,1.33128607273102,124.059997558594,0.25,0.0,6.0,0.0724116191267967,0.0,0.670612394809723,0.0,0.0,0.015625,0.0,0.332821518182755,0.0,0.0416649766266346,102.0,0.0,0.12077809125185,0.0,0.0,0.0,0.0,0.0181029047816992,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,174.0,0.0370370373129845,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.588118672370911,0.222222223877907,0.0,0.0,0.0,0.0,0.0,18.7281532287598,0.0,0.0,0.0,14.6595106124878,0.0,0.0,428.145843505859,23.3190212249756,0.0,0.0,0.0,0.0,0.0,493.655242919922,0.0,0.0,32.7017288208008,52.0400009155273,686.674499511719,21.2149410247803,0.200000002980232,0.0,0.0,664.532165527344,0.0,0.0,0.0,0.0,321.656311035156,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,5.46410179138184,0.0,0.0,0.0,0.0,1.15470051765442,0.0,5.154700756073,0.0,0.0,0.0,0.0,4.97606754302979,0.0,0.666666686534882,0.0,0.0,2.87293410301208,60.0,0.0,0.0,0.0,1.65868926048279,0.0,0.622966289520264,0.0,0.0,0.829344630241394,2.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.643627762794495,0.0,,0.0,,0.635187149047852,1.44224953651428,0.481853455305099,,,1.0,0.0,,0.115718580782413,,,11.0769233703613,0.25,0.00488941185176373,0.0,0.0,,0.0,4.48148155212402,,-0.00726375402882695,,2.72108840942383,0.0,-0.00685753207653761,2.49942326545715,,-0.0708917006850243,,1.0,3.04623436927795,1.65096366405487,3.673011302948,0.0,6.75947093963623,,,3.41554427146912,0.0,2.48500919342041,0.0,,0.357958495616913,,0.0,0.0,,1.60023438930511,205.059997558594,0.0,0.0,3.0,0.0604486875236034,0.0,0.908044517040253,,0.0,0.0240562614053488,0.0,0.545857548713684,0.0,0.0455728359520435,123.0,1.0,0.23871710896492,0.0,,0.0,0.0,0.0595029816031456,,0.0,0.0,,,0.0,,0.0,,0.0,240.0,0.0680413842201233,1.14471423625946,,,4.70043992996216,0.0,,,1.5,0.0,,5.0,0.547506332397461,0.146608799695969,0.0,,0.0,0.0,0.0,16.8178520202637,0.0,,,15.5462341308594,,0.0,520.869018554688,21.5420475006104,0.0,,3.0,,,590.211669921875,0.0,0.0,21.4876613616943,68.2799987792969,780.119567871094,18.0132789611816,0.5,0.0,,712.9287109375,0.0,,,,442.694610595703,18.0,,,,1.65096366405487,,,,10.0080718994141,,0.0,6.01974439620972,5.85380077362061,,,0.0,1.20511829853058,,5.70230436325073,0.0,1.0,0.0,,4.09772968292236,,0.398974478244781,,,2.92551803588867,62.0,0.0,0.0,,2.08057975769043,,0.642356038093567,0.0,0.0,1.45856332778931,0.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.00146101729478687,0.0,0.0,5.0,0.0,-0.000482969044242054,0.0,2.0,0.0,0.0,2.25,0.0,-0.000239547895034775,0.0,4.0,0.0,-7.99172357801581e-06,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.49156379699707,0.0,0.0,1.55047678947449,0.0,1.05047678947449,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.348461717367172,124.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,1.88988161087036,0.0,0.0,3.32192802429199,0.0,0.0,0.0,2.38110160827637,0.0,0.0,1.0,0.597601294517517,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,186.856338500977,4.0,1.0,0.0,0.0,0.0,0.0,163.763259887695,0.0,0.0,2.0,0.0,144.089981079102,0.0,0.333333343267441,0.0,0.0,59.185001373291,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,2.0,0.40824830532074,0.0,1.80209517478943,0.0,1.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,1.33400309085846,0.0,0.0,0.0,0.0,1.73180627822876,0.333333343267441,2.66987681388855,0.0,0.0,0.0,0.0,0.0,0.37039378285408,0.0,0.0,14.9173555374146,0.0,-0.186526447534561,0.0,0.0,0.0,0.0,6.40582704544067,0.0,-0.111451342701912,2.0,3.27662110328674,0.0,0.172561839222908,3.21724486351013,0.0,-0.0873673632740974,0.0,1.0,4.68551349639893,8.80800151824951,7.57643508911133,0.0,11.1189002990723,0.0,0.0,6.41516447067261,0.0,4.78530979156494,0.0,0.0,0.580405831336975,0.0,0.0,0.0,0.0,3.21336913108826,709.049987792969,0.0,0.0,4.0,0.0649522319436073,0.0,2.22429800033569,0.0,0.0,0.0561312772333622,0.0,1.63042032718658,0.0,0.0661011636257172,277.0,2.0,0.91250216960907,0.0,0.0,0.0,0.0,0.525207579135895,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,727.0,0.170103460550308,0.0,0.0,0.0,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,11.0,0.737652838230133,0.214363172650337,0.0,0.0,0.0,0.0,0.0,29.98166847229,0.0,0.0,0.0,25.2806625366211,0.0,0.0,1448.38061523438,37.671703338623,2.0,0.0,8.0,0.0,0.0,1713.59143066406,0.0,0.0,42.9723434448242,65.1800003051758,2407.62182617188,37.893138885498,0.5,0.333333343267441,0.0,2721.72509765625,0.0,0.0,0.0,0.0,2281.57885742188,35.0,0.0,2.0,0.0,8.66304111480713,0.0,0.0,0.0,14.1125192642212,0.0,0.0,9.64786720275879,17.0809097290039,0.0,0.0,1.0,1.36557853221893,0.0,8.83007526397705,0.0,1.0,0.0,0.0,7.40545177459717,1.0,0.358304977416992,0.0,0.0,5.95521259307861,106.0,0.0,0.0,0.0,5.36437368392944,0.0,1.01429498195648,0.0,1.0,3.69098973274231,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.216506347060204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.126900359988213,0.0,0.0,4.16666650772095,0.0,-0.0846203714609146,0.0,0.0,0.0,2.0,1.63265311717987,0.0,0.0128357857465744,0.0,0.979591846466064,0.0,0.00833440199494362,0.40824830532074,0.0,0.0,0.0,0.5,0.433012694120407,0.0,0.0,0.0,3.99156379699707,0.0,0.0,2.36180734634399,0.0,1.62993609905243,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,1.02604758739471,226.020004272461,0.0,0.0721687823534012,0.0,0.0,0.0,0.649519026279449,0.0,0.0,0.0721687823534012,0.0,0.144337564706802,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.666666686534882,0.0,0.0,3.58496260643005,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.598579823970795,0.0,0.0,0.0,0.0,0.0,0.0,6.71997594833374,0.0,0.0,0.0,6.66474103927612,0.0,0.0,240.728927612305,8.02472877502441,0.0,0.0,0.0,0.0,0.0,249.101669311523,0.0,0.0,2.0,25.7800006866455,279.905395507812,0.0,0.333333343267441,0.5,0.0,68.8050308227539,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,2.8938467502594,1.0,0.0,0.0,0.0,0.288675129413605,0.0,2.38962864875793,0.0,4.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,26.0,0.0,0.0,0.0,0.288675129413605,0.0,0.20412415266037,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,1.33257591724396,0.0,0.0,0.0,0.0,1.63378167152405,0.0,1.33747947216034,0.0,0.0,1.0,0.5,0.0,0.349337607622147,0.0,0.0,13.4320983886719,0.0,-0.201580375432968,0.0,0.0,0.0,4.0,6.80529308319092,0.0,0.0535271354019642,0.0,3.48444437980652,0.0,-0.10970252007246,1.8681206703186,0.0,0.15883906185627,0.0,1.0,3.36159896850586,4.24264049530029,4.75333595275879,0.0,10.186375617981,0.0,0.0,6.18834066390991,0.0,4.46791315078735,0.0,0.0,0.34552201628685,0.0,0.0,0.0,0.0,3.36460781097412,1097.03002929688,0.0,0.0,1.0,0.0711294487118721,0.0,2.48328709602356,0.0,0.0,0.10424380004406,0.0,1.79604709148407,0.0,0.0601851865649223,218.0,1.0,0.845025241374969,0.0,1.0,1.0,0.0,0.519906163215637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,498.0,0.20412415266037,1.54030930995941,0.0,0.0,5.08746290206909,0.0,0.0,0.0,1.27788615226746,0.0,0.0,5.0,0.698072254657745,0.117851130664349,0.0,0.0,0.0,4.0,0.0,18.9089260101318,0.0,0.0,0.0,19.3286457061768,0.0,0.0,1054.17102050781,24.9372081756592,1.0,0.0,5.0,0.0,0.0,1203.17687988281,0.0,0.0,26.1590156555176,,1579.63537597656,27.4318542480469,0.5,0.0,0.0,1601.21801757812,0.0,0.0,0.0,1.0,1420.56274414062,24.0,0.0,0.0,0.0,11.120777130127,0.0,0.0,0.0,12.0875759124756,0.0,0.0,8.32569885253906,12.4115562438965,0.0,0.0,1.0,0.68014669418335,0.0,6.75906276702881,0.0,1.0,0.0,0.0,5.68933820724487,0.0,0.189678534865379,1.0,0.0,4.62443065643311,82.0,0.0,0.0,0.0,3.68870615959167,0.0,0.864102184772491,0.0,2.0,1.93473386764526,0.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.386088639497757,0.0,0.0,0.0,0.0,0.272350877523422,0.0,0.0,0.0,0.0,2.0,1.5,0.0,0.62253075838089,0.0,0.0,11.0,0.0,-0.606948912143707,0.0,0.0,0.0,0.0,4.79289960861206,0.0,0.545852959156036,0.0,4.44444465637207,0.0,-0.253500878810883,2.12078189849854,0.0,-0.153742998838425,0.0,1.0,1.92951393127441,0.0,1.3216780424118,0.0,7.6492862701416,0.0,0.0,3.57076072692871,0.0,2.79270768165588,0.0,0.0,0.553819298744202,1.0,0.0,0.0186432246118784,0.0,1.21125984191895,179.070007324219,0.0,0.0,0.0,0.0,0.0,0.517270445823669,0.0,0.0,0.0,0.0,0.284269422292709,0.0,0.0,94.0,0.0,0.146458253264427,0.0,1.0,0.0,1.5,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,168.0,0.0,0.5,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.729863286018372,0.0,0.0,0.0,0.0,0.0,0.0,35.1737976074219,0.0,0.0,0.0,24.6407566070557,0.0,0.0,341.682891845703,34.3316535949707,1.0,0.0,0.0,0.0,0.0,340.519897460938,0.0,0.0,22.4316387176514,54.5699996948242,375.244720458984,22.2203903198242,0.5,0.0,0.0,310.168304443359,0.0,0.0,0.0,0.0,243.106704711914,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.90577697753906,0.0,0.0,5.03782272338867,1.0,0.0,0.0,2.0,1.33502495288849,0.0,4.45028877258301,0.0,0.0,0.176776692271233,0.0,3.03234791755676,2.0,0.0,3.0,0.0,1.24069023132324,46.0,1.0,0.0,0.0,0.901047587394714,0.0,0.504617691040039,0.0,0.0,0.40824830532074,0.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.96075040102005,0.0,0.0,0.0,0.0,1.11569237709045,0.0,0.136082768440247,0.0,0.0,1.0,0.577350258827209,0.0,0.448450475931168,0.0,0.0,8.10000038146973,0.0,-0.232230767607689,0.0,0.0,0.0,2.0,3.40828394889832,0.0,-0.0793997123837471,1.0,1.99111115932465,0.0,0.0883279070258141,1.4851268529892,0.0,0.0226432234048843,0.0,1.0,1.58329737186432,1.65096366405487,1.59039437770844,0.0,7.94543743133545,0.0,0.0,4.50303983688354,0.0,4.28472709655762,0.0,0.0,1.01856088638306,0.0,0.0,0.0,0.0,1.93882322311401,351.040008544922,0.0,0.039283711463213,0.0,0.140859037637711,0.0,1.18412029743195,0.0,0.0,0.050458237528801,0.0,0.802286446094513,0.0,0.108646027743816,89.0,0.0,0.429510623216629,0.0,0.0,0.0,0.5,0.0621117502450943,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,121.0,0.151374712586403,0.447213590145111,0.0,0.0,4.32192802429199,0.0,0.0,0.0,1.5,0.0,1.0,0.0,0.485542684793472,0.267528623342514,0.0,0.0,0.0,2.0,0.0,122.962066650391,0.0,0.0,0.0,21.2263793945312,0.0,0.0,649.232971191406,34.8988609313965,0.0,0.0,0.0,0.0,0.0,689.927185058594,0.0,0.0,38.2523918151855,38.689998626709,836.4453125,27.2384014129639,0.5,0.0,0.0,590.442687988281,0.0,0.0,0.0,0.0,391.256774902344,10.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,7.56047773361206,0.0,0.0,4.73638200759888,2.94168281555176,0.0,0.0,0.0,0.70412415266037,0.0,4.09142303466797,0.0,4.0,0.0,0.0,3.10194778442383,0.0,0.16666667163372,2.0,0.0,2.08992266654968,46.0,0.0,0.0,0.0,1.28006839752197,0.0,1.12669742107391,0.0,3.0,0.835406422615051,0.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.445083528757095,0.0,0.0,0.0,0.0,0.467351496219635,0.669432938098907,0.232307806611061,0.0,0.0,0.0,0.908560276031494,0.0,0.506349146366119,0.0,0.0,8.10000038146973,0.0,-0.115065477788448,0.0,0.0,0.0,3.0,3.40828394889832,0.0,-0.268433809280396,2.0,1.99111115932465,0.0,0.139335572719574,1.5738000869751,0.0,-0.0224897805601358,0.0,1.0,1.63432478904724,1.65096366405487,2.11185693740845,0.0,5.48694467544556,0.0,0.0,3.16990160942078,0.0,2.32415080070496,0.0,0.0,0.292471557855606,0.0,0.0,0.0,0.0,1.49394929409027,310.040008544922,0.0,0.0,0.0,0.0263523142784834,0.0,0.856784701347351,0.0,0.0,0.0340206921100616,0.0,0.554460108280182,0.0,0.0531596653163433,88.0,0.0,0.192049995064735,0.0,1.0,0.0,0.0,0.0339391753077507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,117.0,0.0680413842201233,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.477938175201416,0.184195280075073,0.0,0.0,0.0,3.0,0.0,13.0978765487671,0.0,0.0,0.0,11.6604595184326,0.0,0.0,378.825378417969,15.6567354202271,1.0,0.0,0.0,0.0,0.0,416.224792480469,0.0,0.0,15.9838666915894,66.7600021362305,519.536376953125,8.10283660888672,0.5,0.0,0.0,422.097106933594,0.0,0.0,0.0,0.0,185.882354736328,12.0,0.0,0.0,0.0,1.14471423625946,0.0,0.0,0.0,7.56047773361206,0.0,0.0,4.73638200759888,5.41988611221313,0.0,0.0,0.0,0.675528645515442,0.0,4.04189395904541,0.0,2.0,0.0,0.0,3.28412985801697,0.0,0.16666667163372,1.0,0.0,2.02984499931335,46.0,0.0,0.0,0.0,1.56730246543884,0.0,0.478354722261429,0.0,2.0,0.786590874195099,0.0
-InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,2.14442944526672,0.0,0.0,0.0,0.0,1.9278998374939,0.25,1.14323508739471,0.0,0.0,1.0,0.0,0.0,0.32059434056282,0.0,0.0,12.4567470550537,0.0,-0.212544590234756,0.0,0.0,0.0,2.0,5.10416650772095,0.0,0.159972921013832,2.0,2.07999992370605,0.0,-0.221301794052124,3.47784781455994,0.0,0.114645019173622,0.0,0.75,6.60510015487671,1.5,7.6841197013855,0.0,9.08981895446777,0.0,0.0,5.24822664260864,3.0,3.72977161407471,0.0,0.0,0.510998368263245,0.0,0.0,0.0441941730678082,0.0,3.00131630897522,721.039978027344,0.0,0.0,1.0,0.175469577312469,0.0,2.04045033454895,0.0,0.0,0.0497526861727238,0.0324090607464314,1.1406843662262,0.0,0.0531877316534519,182.0,1.0,0.505922913551331,0.0,0.0,0.0,0.0,0.262227296829224,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,385.0,0.160987630486488,1.82960724830627,0.0,0.0,5.0,0.0,0.0,0.0,1.0,0.0,0.0,5.0,0.713532447814941,0.244569525122643,0.5,0.0,0.0,1.0,0.0,18.268913269043,0.0,0.0,0.0,18.3289241790771,0.0,0.0,1051.5244140625,26.4634742736816,2.0,0.0,5.0,0.0,0.0,1240.61218261719,0.0,1.0,32.6538467407227,65.1800003051758,1771.33215332031,30.8710651397705,0.428571432828903,0.5,0.0,1914.24694824219,0.0,0.0,0.0,0.0,1441.53625488281,29.0,0.0,2.0,0.0,7.47801208496094,0.0,0.0,0.0,11.5960121154785,0.0,0.0,7.71437931060791,7.91333341598511,0.0,0.0,2.0,1.00236427783966,0.0,6.53385829925537,2.94171333312988,1.0,0.0680413842201233,0.0,6.08689212799072,0.0,0.635379731655121,0.0,0.0,5.18376588821411,82.0,0.0,0.130245730280876,0.0,3.36784696578979,0.0,1.4493944644928,0.0,0.0,1.9000962972641,0.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.47436606884003,0.0,0.0,0.0,0.0,1.23841691017151,0.0,0.306186228990555,0.0,0.0,0.0,0.0,0.0,0.125463396310806,0.0,0.0,8.10000038146973,0.0,-0.0871755108237267,0.0,0.0,0.0,0.0,2.93877553939819,0.0,0.0249969717115164,0.0,2.28571438789368,0.0,-0.0006580536137335,1.86188173294067,0.0,9.9607728770934e-05,0.0,0.666666686534882,2.10315251350403,0.0,2.15055680274963,0.0,7.2884316444397,0.0,0.0,3.86152362823486,1.0,4.14501667022705,0.0,0.0,1.77655053138733,0.0,0.0,0.364465743303299,0.0,1.75576961040497,135.029998779297,0.0,0.0,1.0,0.321428567171097,0.0,1.0050995349884,0.0,0.0,0.0320750139653683,0.121488578617573,0.575332462787628,0.0,0.0160375069826841,78.0,1.0,0.221057251095772,0.0,0.0,0.0,0.0,0.109108947217464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.0,0.102062076330185,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.616160869598389,0.0510310381650925,0.0,0.0,0.0,0.0,0.0,33.1382598876953,0.0,0.0,0.0,15.8552122116089,0.0,0.0,705.213806152344,42.9934730529785,0.0,0.0,5.0,0.0,0.0,778.315246582031,0.0,1.0,22.7104244232178,0.0,986.991882324219,18.7104244232178,0.400000005960464,0.0,0.0,738.247131347656,0.0,0.0,0.0,0.0,407.796630859375,11.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,7.61288404464722,0.0,0.0,4.60517168045044,3.04182171821594,0.0,0.0,0.0,1.51036298274994,0.0,4.70095920562744,1.85053586959839,1.0,0.288675129413605,0.0,2.82991647720337,3.0,0.433012694120407,0.0,0.0,1.96861410140991,48.0,0.0,0.144337564706802,0.0,1.3690824508667,0.0,1.49315965175629,0.0,0.0,0.535074770450592,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0965122357010841,0.0,0.0,4.0,0.0,-0.0441818237304688,0.0,0.0,0.0,0.0,1.33333337306976,0.0,-0.00407429318875074,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.44721364974976,0.0,0.0,0.973606824874878,0.0,0.585410177707672,0.0,0.0,0.111803397536278,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.87976336479187,0.0,0.0,0.0,0.0,0.0,0.0,5.13445711135864,0.0,0.0,0.0,3.49827718734741,0.0,0.0,79.0419998168945,4.0517430305481,1.0,0.0,0.0,0.0,0.0,64.1731872558594,1.0,0.0,0.0,44.0800018310547,52.4556083679199,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,1.0,0.577350258827209,0.0,1.73205077648163,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.123426102101803,0.0,0.0,5.0,0.0,-0.0285770501941442,0.0,0.0,0.0,2.0,4.0,0.0,-0.0575871057808399,1.0,4.0,0.0,0.0199202615767717,0.0,0.0,0.00453084148466587,0.0,1.0,0.0,0.0,0.0,0.0,2.93877744674683,0.0,0.0,1.45845627784729,0.0,0.677730917930603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.256140977144241,124.029998779297,0.0,0.0,0.0,0.0,0.0,0.0645497217774391,0.0,1.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.712827265262604,0.0,0.0,0.0,0.0,0.0,0.0,6.49444532394409,0.0,0.0,0.0,4.85826539993286,0.0,0.0,121.174819946289,3.66446256637573,0.0,0.0,0.0,0.0,0.0,102.969139099121,0.0,0.0,2.719651222229,58.2799987792969,74.0804138183594,1.55346596240997,0.5,0.0,0.0,42.4433250427246,0.0,0.0,0.0,1.0,16.2485752105713,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,2.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,2.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.139346495270729,0.0,0.0,7.0,0.0,-0.0563381053507328,0.0,0.0,0.0,0.0,6.0,0.0,-0.012733674608171,0.0,6.0,0.0,-0.0030517578125,0.0,0.0,-0.00335530028678477,0.0,1.0,0.0,0.0,0.0,0.0,4.29499959945679,0.0,0.0,2.14638590812683,0.0,1.04676640033722,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.493239730596542,154.009994506836,0.0,0.0,0.0,0.0,0.0,0.220622062683105,0.0,0.0,0.0,0.0,0.0903391689062119,0.0,0.0,54.0,0.0,0.0261891391128302,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.0,0.0,1.91925978660583,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.62628835439682,0.0,0.0,0.0,0.0,0.0,0.0,7.77446889877319,0.0,0.0,0.0,6.33209180831909,0.0,0.0,247.237609863281,5.33209180831909,0.0,0.0,0.0,0.0,0.0,223.977874755859,0.0,0.0,4.33209180831909,17.0699996948242,185.55012512207,3.33209204673767,0.5,0.0,0.0,139.16032409668,0.0,0.0,0.0,0.0,92.1725997924805,4.0,0.0,0.0,0.0,5.67623996734619,0.0,0.0,0.0,5.5355339050293,0.0,0.0,3.41421365737915,0.0,0.0,0.0,1.0,0.0,0.0,2.06066012382507,0.0,1.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,22.0,5.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.176776692271233,0.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,17.6573753356934,0.0,0.0,0.0,0.0,29.6060199737549,0.0,4.07086277008057,0.0,0.0,0.0,0.0,0.0,0.419459044933319,0.0,0.0,11.6370506286621,0.0,-0.074646882712841,0.0,0.0,0.0,1.0,2.68698358535767,0.0,-0.100369319319725,0.0,0.79778391122818,0.0,-0.0783612951636314,9.52286720275879,0.0,0.0778457894921303,0.0,0.5,17.3216762542725,12.9486093521118,29.225736618042,0.0,13.8828172683716,0.0,0.0,8.51693153381348,10.8432235717773,9.5818338394165,0.136082768440247,0.0,2.91401886940002,0.0,0.157134845852852,0.324377715587616,0.0,10.0797109603882,619.070007324219,0.0,0.275412440299988,0.0,2.77244281768799,0.0,8.34370040893555,0.0,0.0,1.21997487545013,1.02878987789154,6.72481441497803,0.0,3.18710446357727,228.0,0.0,5.05574607849121,0.235702261328697,0.0,6.0,0.0,3.38407611846924,0.0,0.272165536880493,0.0,0.0,0.0,0.319035589694977,0.0,0.0,0.0,0.0,520.0,1.53473019599915,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.68558406829834,3.69101715087891,0.0,0.0,0.0,4.0,0.0,66.0509872436523,2.38110160827637,0.0,0.0,35.3746070861816,0.0,0.0,2440.63012695312,76.7012634277344,2.0,0.0,0.0,0.0,0.0,3334.74438476562,0.0,3.0,143.923767089844,12.5299997329712,5913.23291015625,115.977783203125,0.333333343267441,0.0,0.0,5680.6748046875,0.0,0.0,0.0,0.0,3583.46484375,46.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.5330152511597,0.0,0.0,8.77572727203369,4.0,0.0,0.0,0.0,2.89746475219727,0.0,9.94612407684326,0.908560276031494,0.0,0.291666656732559,0.0,10.3291788101196,6.0,2.50705695152283,1.0,0.0,8.91876316070557,134.0,0.0,0.857122421264648,0.0,7.42002296447754,0.0,9.88798713684082,0.0,6.0,5.76198387145996,0.0
-InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,1.83879125118256,0.0,0.0,0.0,0.0,2.10089945793152,0.0,1.73965048789978,0.0,0.0,0.0,0.0,0.0,0.107385769486427,0.0,0.0,14.4099721908569,0.0,-0.049003891646862,0.0,0.0,0.0,0.0,6.43787002563477,0.0,-0.00234345137141645,0.0,3.75,0.0,0.0022034936118871,2.59419345855713,0.0,0.0172907132655382,0.0,1.0,4.01762342453003,5.31369256973267,5.39508724212646,0.0,12.1543760299683,0.0,0.0,6.66052103042603,0.0,5.47146129608154,0.0,0.0,0.928559720516205,0.0,0.0,0.0,0.0,3.33669304847717,423.040008544922,0.0,0.0,4.0,0.122023805975914,0.0,2.30640721321106,0.0,0.0,0.0555555559694767,0.0,1.57383978366852,0.0,0.0907718539237976,277.0,3.0,0.807513833045959,0.0,0.0,0.0,0.0,0.59917026758194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,603.0,0.16666667163372,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.68481707572937,0.262891709804535,0.0,0.0,0.0,0.0,0.0,48.8510131835938,0.0,0.0,0.0,26.8069496154785,0.0,0.0,1480.451171875,45.4231796264648,2.0,0.0,8.0,0.0,0.0,1695.49621582031,0.0,0.0,41.613899230957,0.0,2272.22216796875,43.5173721313477,0.5,0.0,0.0,2284.4306640625,0.0,0.0,0.0,0.0,1973.67541503906,26.0,0.0,0.0,0.0,8.69190216064453,0.0,0.0,0.0,13.1209554672241,0.0,0.0,8.5753870010376,17.8274536132812,0.0,0.0,1.0,1.35512804985046,0.0,7.86127090454102,0.0,0.0,0.0,0.0,5.97948932647705,4.0,0.222222223877907,0.0,0.0,4.81508874893188,90.0,0.0,0.0,0.0,3.88704609870911,0.0,1.40305531024933,0.0,0.0,2.23566174507141,0.0
-InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,2.18480658531189,0.0,0.0,0.0,0.0,2.49317145347595,1.30139529705048,1.34092473983765,0.0,0.0,2.0,0.0,0.0,0.399450480937958,0.0,0.0,17.0526313781738,0.0,-0.253402143716812,0.0,0.0,0.0,4.0,7.69526624679565,0.0,0.126109391450882,1.0,4.5,0.0,-0.0455352440476418,3.95201086997986,0.0,0.0247864834964275,0.0,1.0,5.16045618057251,1.31037068367004,6.31968975067139,0.0,11.6241102218628,0.0,0.0,7.07509803771973,0.0,5.32271289825439,0.0,1.0,0.762588500976562,0.0,0.0,0.0323152802884579,0.0,3.76006984710693,1102.06005859375,0.0,0.0,2.0,0.203542768955231,0.0,2.68220210075378,0.0,0.0,0.0277777779847383,0.0269294008612633,1.76520574092865,0.0,0.0379752777516842,285.0,1.0,0.932032406330109,0.0,3.0,0.0,0.0,0.455118477344513,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,728.0,0.0833333358168602,3.96323800086975,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.843432664871216,0.0,0.0,5.0,0.707386672496796,0.0897791907191277,0.0,0.0,0.0,2.0,0.0,28.5856170654297,0.0,0.0,0.0,28.8926029205322,0.0,0.0,1378.61010742188,37.1619338989258,1.0,0.0,4.0,0.0,0.0,1561.46447753906,0.0,0.0,40.328987121582,83.0599975585938,2126.85888671875,36.3268280029297,0.5,0.0,0.0,2227.73046875,0.0,0.0,0.0,0.0,1882.322265625,29.0,0.0,0.0,0.0,8.47937297821045,0.0,0.0,0.0,14.4662551879883,0.0,0.0,8.92908763885498,7.83986806869507,0.0,0.0,1.0,1.69935870170593,1.0,7.95136165618896,0.0,4.0,0.16666667163372,0.0,6.09331893920898,0.0,0.788675129413605,0.0,0.0,4.44849109649658,90.0,0.0,0.16666667163372,0.0,3.16871404647827,0.0,1.68071365356445,0.0,0.0,1.87871253490448,0.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.174877882003784,0.0,0.0,2.25,0.0,-0.0811988413333893,0.0,0.0,0.0,1.0,0.479999989271164,0.0,-0.00624010059982538,0.0,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.69270539283752,0.0,0.0,1.50997591018677,0.0,1.1439505815506,0.16666667163372,0.0,0.16666667163372,0.0,0.16666667163372,0.0,0.0,0.333333343267441,88.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.937525689601898,0.0,0.0,0.0,0.0,1.0,0.0,4.77446889877319,0.0,0.0,0.0,4.66418409347534,0.0,0.0,86.3492736816406,2.33209204673767,0.0,0.0,0.0,0.0,0.0,88.6049194335938,0.0,0.0,0.0,12.5299997329712,39.8453102111816,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.99156379699707,0.0,0.0,1.89384686946869,1.0,0.0,0.0,0.0,0.288675129413605,0.0,1.68252193927765,0.0,2.0,0.0,0.0,0.577350258827209,0.0,0.0,1.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.374536633491516,0.0,0.0,0.0,0.0,0.313606858253479,0.0,0.554737865924835,0.0,0.0,1.0,0.0,0.0,0.153706252574921,0.0,0.0,9.09090900421143,0.0,-0.0876566246151924,0.0,1.0,0.0,1.0,4.79289960861206,0.0,0.00070808210875839,0.0,2.84444451332092,0.0,0.0108065456151962,0.925812005996704,0.0,0.0090069193392992,0.0,1.0,1.17459428310394,0.333333343267441,1.19574868679047,0.0,6.70921325683594,0.0,0.0,3.60378956794739,0.0,2.3408739566803,0.0,0.0,0.185892507433891,0.0,0.0,0.0,0.0,1.53909397125244,419.010009765625,0.0,0.0,2.0,0.0,0.0,0.928285896778107,0.0,0.0,0.0277777779847383,0.0,0.554412066936493,0.0,0.0309820845723152,125.0,1.0,0.264534413814545,0.0,0.0,0.0,0.0,0.120558328926563,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,170.0,0.0833333358168602,3.32753610610962,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.09204828739166,0.0,0.0,6.0,0.86186158657074,0.117851130664349,0.0,0.0,0.0,1.0,0.0,11.7744693756104,0.0,0.0,0.0,11.6641836166382,0.0,0.0,554.048706054688,13.6641836166382,0.0,0.0,4.0,0.0,0.0,590.002868652344,0.0,0.0,12.6641836166382,9.22999954223633,703.515502929688,8.33209228515625,0.5,0.0,0.0,606.690673828125,0.0,0.0,0.0,0.0,366.12939453125,12.0,0.0,0.0,0.0,6.67872285842896,0.0,0.0,0.0,8.10444831848145,0.0,0.0,5.36370325088501,7.00378656387329,0.0,0.0,1.0,0.40824830532074,0.0,4.08367490768433,0.0,0.0,0.0,0.0,3.24060010910034,0.0,0.0,1.0,0.0,2.33665585517883,48.0,1.0,0.0,0.0,1.69104409217834,0.0,0.350732952356339,0.0,0.0,0.971404492855072,0.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0685958787798882,0.0,0.0,8.0,0.0,-0.0197550412267447,0.0,2.0,0.0,2.0,7.0,0.0,-0.0336322151124477,0.0,7.19999980926514,0.0,0.0206244084984064,0.0,0.0,-0.000704553385730833,0.0,0.75,0.0,0.0,0.0,0.0,4.98312759399414,0.0,0.0,2.59010004997253,0.0,1.33915197849274,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617799282073975,305.019989013672,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.143728733062744,0.0,0.0,74.0,0.0,0.0589255653321743,0.0,0.0,0.0,0.0,0.020833333954215,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0,2.87443280220032,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.760131478309631,0.0,0.0,0.0,0.0,0.0,0.0,8.7199764251709,0.0,0.0,0.0,7.69235849380493,0.0,0.0,316.651092529297,6.66474103927612,0.0,0.0,0.0,0.0,0.0,289.031097412109,0.0,0.0,5.66474103927612,24.0599994659424,248.070816040039,4.33237028121948,0.428571432828903,1.0,0.0,201.115905761719,0.0,0.0,0.0,2.0,155.079208374023,5.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,6.24264049530029,0.0,0.0,3.91421365737915,0.0,0.0,0.0,2.0,0.0,0.0,2.41421365737915,0.0,2.0,0.0,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,26.0,2.0,0.0,0.0,0.478553384542465,0.0,0.0,0.0,0.0,0.25,0.0
-InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,11.7946004867554,0.0,0.0,0.0,0.0,18.5774345397949,10.4584131240845,12.910831451416,0.0,0.0,2.0,0.0,0.0,1.00753128528595,0.0,0.0,29.4052486419678,0.0,-0.159582078456879,0.0,0.0,0.0,0.0,8.86965942382812,0.0,0.231018707156181,8.0,2.84879469871521,0.0,-0.233334645628929,13.9765596389771,0.0,-0.736496984958649,0.0,0.857142865657806,29.6477756500244,0.0,54.562313079834,0.0,21.8295040130615,0.0,0.0,13.2279529571533,17.9999561309814,12.1824855804443,0.0,0.0,2.38955235481262,0.0,0.0,0.0833333358168602,0.0,10.8157520294189,3319.1201171875,0.0,0.111111111938953,10.0,0.925324499607086,0.0,9.58610534667969,0.0,0.0,0.451509565114975,0.0896777212619781,7.93441390991211,0.0,1.11588370800018,912.0,8.0,6.32856273651123,0.0,4.0,4.0,0.0,4.88855934143066,0.0,0.0,0.0769230797886848,0.0,0.0,0.111111111938953,0.0,2.0,0.0,0.0,4445.0,0.642288684844971,0.816496610641479,0.0,0.0,6.39231729507446,0.0,0.0,0.0,8.06217384338379,0.0,0.0,12.0,0.958273768424988,2.13546872138977,0.63245552778244,0.0,0.0,2.0,0.0,51.293628692627,0.333333343267441,0.0,0.0,52.9851036071777,0.0,0.0,4321.94287109375,93.9702072143555,8.0,0.0,2.0,0.0,0.0,5872.71142578125,0.0,2.0,135.940414428711,230.119995117188,10456.1826171875,163.77799987793,0.461538463830948,0.0,0.0,13603.2099609375,0.0,0.0,0.0,0.0,13409.1220703125,120.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,30.2706203460693,0.0,0.0,19.6919651031494,9.42079448699951,0.0,0.0,0.0,4.60733795166016,0.0,20.2949256896973,0.676123380661011,2.0,0.111111111938953,0.0,20.1613636016846,0.0,2.36510252952576,0.0,0.0,20.3882141113281,270.0,0.0,0.17526113986969,0.0,18.4646472930908,0.0,6.40156602859497,0.0,6.0,15.5216073989868,0.0
-InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,0.537046194076538,0.0,0.0,0.0,0.0,0.477456748485565,1.4051992893219,1.07958698272705,0.0,0.0,0.0,0.0,0.0,0.549073815345764,0.0,0.0,18.0499992370605,0.0,-0.234708294272423,0.0,0.0,0.0,2.0,9.1065092086792,0.0,-0.0541021227836609,3.0,7.02551031112671,0.0,0.100199893116951,3.0888078212738,0.0,-0.0490061044692993,0.0,0.857142865657806,2.55660510063171,3.29293704032898,2.83771562576294,0.0,10.4836664199829,0.0,0.0,5.73145961761475,0.0,4.00574350357056,0.0,0.0,0.453576654195786,0.0,0.0,0.0,0.0,2.44205474853516,845.080017089844,0.0,0.0,2.0,0.0367310903966427,0.0,1.28039717674255,0.0,0.365148365497589,0.0277777779847383,0.0,0.785942196846008,0.0,0.0277777779847383,401.0,1.0,0.372565031051636,0.0,2.0,0.0,0.0,0.162169173359871,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1016.0,0.0833333358168602,0.0,0.0,0.0,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.803825318813324,0.107038088142872,0.0,0.0,0.0,3.0,0.0,24.9523086547852,0.0,0.0,0.0,22.5190029144287,0.0,0.0,952.529174804688,30.9261608123779,3.0,0.0,4.0,0.0,0.0,1039.95324707031,0.0,0.0,30.1483383178711,145.240005493164,1284.10571289062,22.6538467407227,0.461538463830948,1.0,0.0,1191.13391113281,0.0,0.0,0.0,1.0,919.722351074219,25.0,0.0,1.0,0.0,4.55989694595337,0.0,0.0,0.0,15.1209554672241,0.0,0.0,9.39675426483154,10.774712562561,0.0,0.0,3.0,1.5618349313736,0.0,8.50599575042725,0.0,0.0,0.0,0.0,6.15481376647949,0.0,0.402368932962418,0.0,0.0,3.68887424468994,92.0,0.0,0.0,0.0,2.86733555793762,0.0,0.690913677215576,0.0,1.0,1.97916865348816,1.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,1.81020605564117,0.0,0.0,0.0,0.0,2.07993912696838,0.333333343267441,1.83991479873657,0.0,0.0,1.0,0.816496610641479,0.0,0.428665369749069,0.0,0.0,17.3553714752197,0.0,-0.195726826786995,0.0,0.0,0.0,1.0,7.51300716400146,0.0,-0.0870365798473358,1.0,3.85484838485718,0.0,0.123690098524094,4.3791937828064,0.0,0.0194542463868856,0.0,1.0,6.63413238525391,2.78208088874817,9.03979682922363,0.0,12.8574056625366,0.0,0.0,7.1542649269104,2.87174582481384,5.31753778457642,0.0,0.0,0.816502928733826,0.0,0.0,0.0279508493840694,0.0,3.59878826141357,876.049987792969,0.0,0.0,4.0,0.145252838730812,0.0,2.27206492424011,0.0,0.0,0.0555555559694767,0.0232923738658428,1.59427058696747,0.0,0.0907718539237976,320.0,2.0,0.945567429065704,0.0,1.0,1.0,0.0,0.489224970340729,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,876.0,0.16666667163372,1.70922160148621,0.0,0.0,5.39231729507446,0.0,0.0,0.0,0.91774445772171,0.0,0.0,10.0,0.772805690765381,0.25,0.25,0.0,0.0,0.0,0.0,38.7489128112793,0.0,0.0,0.0,27.2318420410156,0.0,0.0,1450.49975585938,41.5739707946777,1.0,0.0,8.0,0.0,0.0,1688.53015136719,0.0,1.0,47.3447151184082,46.5299987792969,2362.88891601562,41.5527610778809,0.5,0.0,0.0,2526.18823242188,0.0,0.0,0.0,0.0,2229.13525390625,35.0,0.0,0.0,0.0,9.93192005157471,0.0,0.0,0.0,15.4578189849854,0.0,0.0,9.97941780090332,15.5791988372803,0.0,0.0,1.0,1.66637456417084,0.0,8.96933937072754,3.59239459037781,2.0,0.0962250456213951,0.0,7.57453918457031,2.0,0.733301997184753,1.0,0.0,5.64626455307007,106.0,0.0,0.164266422390938,0.0,4.34582042694092,0.0,1.5047060251236,0.0,0.0,2.89583516120911,0.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,2.89048099517822,0.0,0.0,0.0,0.0,3.57990097999573,0.0,1.38600671291351,0.0,0.0,0.0,0.0,0.0,0.142714470624924,0.0,0.0,13.4320983886719,0.0,-0.0231912191957235,0.0,0.0,0.0,0.0,5.32544374465942,0.0,-0.0690544322133064,0.0,2.55999994277954,0.0,0.0268668755888939,3.80681467056274,0.0,0.0075004892423749,0.0,1.0,5.32990312576294,9.33325862884521,7.59777164459229,0.0,12.0562181472778,0.0,0.0,6.48943424224854,0.0,5.27258253097534,0.0,0.0,0.89687442779541,0.0,0.0,0.0,0.0,4.38945341110229,257.049987792969,0.0,0.0,7.0,0.368599057197571,0.0,2.48529291152954,0.0,0.0,0.0448895953595638,0.0,1.57658743858337,0.0,0.147867605090141,220.0,2.0,0.923287570476532,0.0,0.0,0.0,0.0,0.493792295455933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,484.0,0.12359693646431,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.83266407251358,0.374108165502548,0.0,0.0,0.0,0.0,0.0,55.5637664794922,0.0,0.0,0.0,27.7586860656738,0.0,0.0,1508.69165039062,45.5173721313477,0.0,0.0,5.0,0.0,0.0,1767.8701171875,0.0,0.0,75.5591125488281,0.0,2472.03686523438,51.1818656921387,0.5,0.0,0.0,2520.91015625,0.0,0.0,0.0,0.0,1869.2861328125,29.0,0.0,0.0,0.0,3.83851957321167,0.0,0.0,0.0,12.5769853591919,0.0,0.0,8.01974487304688,12.614465713501,0.0,0.0,0.0,1.32092034816742,0.0,7.36788129806519,0.0,0.0,0.0,0.0,6.67738246917725,5.0,0.595967054367065,0.0,0.0,4.72052145004272,88.0,0.0,0.0,0.0,3.54300498962402,0.0,2.45212435722351,0.0,0.0,2.27921915054321,0.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0693461298942566,0.0,0.0,1.33333337306976,0.0,-0.0346730649471283,0.0,0.0,0.0,1.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0,0.0,1.20710682868958,0.0,0.75,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.410884261131287,0.0,0.0,0.0,0.0,0.0,0.0,3.35998797416687,0.0,0.0,0.0,3.33237051963806,0.0,0.0,61.0993919372559,0.0,0.0,0.0,0.0,0.0,0.0,61.0619506835938,0.0,0.0,0.0,21.9400005340576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0276564415544271,0.0,0.0,4.0,0.0,-0.0138107100501657,0.0,0.0,0.0,0.0,3.0,0.0,0.00408624671399593,0.0,4.0,0.0,-0.00410375744104385,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.28859400749207,0.0,0.0,1.5653373003006,0.0,0.711297810077667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.377964466810226,52.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.41421353816986,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.764171719551086,0.0,0.0,0.0,0.0,0.0,0.0,11.7127532958984,0.0,0.0,0.0,4.95173740386963,0.0,0.0,132.309539794922,3.95173740386963,0.0,0.0,0.0,0.0,0.0,104.512870788574,0.0,0.0,2.95173740386963,0.0,64.7328414916992,0.0,0.333333343267441,0.0,0.0,26.2923774719238,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,10.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.191449820995331,0.0,0.0,5.0,0.0,-0.0466516055166721,0.0,0.0,0.0,0.0,2.25,0.0,-0.0834010913968086,0.0,4.0,0.0,0.0343277901411057,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.69684219360352,0.0,0.0,1.80103957653046,0.0,1.50203418731689,0.0,0.0,0.377964466810226,0.0,0.0,0.0,0.0,0.290386110544205,61.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.5,0.0,0.0,3.32192802429199,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.791365444660187,0.0,0.0,0.0,0.0,1.0,0.0,13.4872226715088,0.0,0.0,0.0,6.28382921218872,0.0,0.0,154.627593994141,8.23556709289551,0.0,0.0,0.0,0.0,0.0,138.114364624023,0.0,0.0,5.26407766342163,17.0699996948242,115.358932495117,0.0,0.333333343267441,0.0,0.0,39.6669006347656,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,1.0,0.40824830532074,0.0,1.80209517478943,0.0,1.0,0.0,0.0,0.816496610641479,1.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,0.154303357005119,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.207735031843185,0.0,0.0,0.0,0.0,0.182246178388596,0.0,0.144337564706802,,,0.0,0.0,0.0,0.0583950057625771,0.0,,6.125,0.0,-0.0322024784982204,0.0,0.0,0.0,5.0,3.11111116409302,0.0,0.0296408515423536,0.0,1.79999995231628,0.0,-0.0211913622915745,0.492799282073975,,-0.00503975944593549,0.0,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,4.83820915222168,,,3.01502966880798,0.0,2.09597301483154,0.0,,0.100000001490116,0.0,0.0,0.0,,1.44792556762695,268.029998779297,0.0,0.0,0.0,0.0,0.0,0.958864688873291,,0.0,0.079056940972805,0.0,0.632076680660248,0.0,0.0353553406894207,60.0,0.0,0.111535504460335,0.0,1.0,0.0,0.0,0.0288675129413605,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,64.0,0.102062076330185,0.0,,0.0,4.0,0.0,,0.0,0.0,0.0,,0.0,0.527080476284027,0.0721687823534012,0.0,0.0,0.0,3.0,0.0,9.49444484710693,0.0,,,9.24582481384277,,0.0,311.324554443359,10.218207359314,0.0,0.0,0.0,,0.0,327.308410644531,0.0,0.0,8.16273975372314,32.6699981689453,366.583984375,3.83036923408508,0.400000005960464,0.0,,248.194778442383,1.0,,,0.0,75.7559509277344,7.0,,1.0,0.0,6.08364343643188,,0.0,0.0,5.81999111175537,0.0,0.0,3.9318516254425,0.0,,0.0,0.0,0.20412415266037,1.0,2.91228413581848,0.0,2.0,0.0,0.0,2.30209517478943,,0.0,0.0,0.0,1.59538793563843,34.0,0.0,0.0,0.0,1.10517168045044,,0.182246178388596,0.0,0.0,0.348461717367172,0.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,6.78556060791016,0.0,0.0,0.0,0.0,7.15731143951416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.229506134986877,0.0,0.0,6.50887584686279,1.5,-0.193208903074265,0.0,0.0,0.0,3.0,1.83673465251923,0.0,0.241666406393051,0.0,0.87791496515274,0.0,-0.274789959192276,2.75547456741333,0.0,0.111579388380051,0.0,1.0,3.98138046264648,0.0,4.25974035263062,0.0,8.15066719055176,0.0,0.0,6.84053421020508,0.0,7.56757068634033,0.670820415019989,0.0,2.00590062141418,1.0,0.899999976158142,0.146969377994537,0.0,7.19453144073486,515.049987792969,0.0,0.0,0.0,1.16590058803558,0.0,5.42447853088379,0.0,0.0,1.13841998577118,0.220454081892967,2.27683997154236,0.0,3.33132171630859,86.0,0.0,0.804984450340271,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,139.0,0.70710676908493,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.756511092185974,2.00969266891479,0.0,1.0,0.0,0.0,0.0,23.8581314086914,0.0,0.0,0.0,25.9042739868164,0.0,0.0,640.454650878906,28.8933944702148,0.0,0.0,0.0,0.0,0.0,812.268615722656,0.0,0.0,30.0129337310791,50.9300003051758,825.699401855469,12.0,0.5,0.0,0.0,937.596557617188,0.0,0.0,0.0,0.0,512.161071777344,18.0,0.0,0.0,0.0,4.94815444946289,0.0,0.0,0.0,7.47469139099121,0.0,0.0,5.31551504135132,0.0,0.0,0.0,0.0,1.02923774719238,3.0,5.18884658813477,0.0,6.0,0.0962250456213951,0.0,3.50498390197754,0.0,0.644337594509125,0.0,0.0,2.86602544784546,68.0,0.0,0.144337564706802,0.0,1.41421353816986,0.0,5.20491981506348,0.0,0.0,0.5,0.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.28462183475494,0.0,0.0,0.0,0.0,1.2650591135025,0.5,1.6918751001358,0.0,0.0,2.0,0.666666686534882,0.0,0.40036728978157,0.0,0.0,17.3553714752197,0.0,-0.18667434155941,0.0,0.0,0.0,1.0,7.51300716400146,0.0,-0.122130312025547,1.0,5.0,0.0,0.177834123373032,4.49806642532349,0.0,-0.0661138370633125,0.0,0.857142865657806,3.94917154312134,2.29345321655273,4.33742761611938,0.0,12.7235126495361,0.0,0.0,6.9837646484375,1.19921183586121,5.7443904876709,0.0,0.0,1.17739188671112,0.0,0.0,0.102062076330185,0.0,3.49818754196167,1101.0400390625,0.0,0.0,4.0,0.110689125955105,0.0,1.88724064826965,0.0,0.0,0.0555555559694767,0.0186339002102613,1.39911377429962,0.0,0.0789166688919067,432.0,3.0,0.789021730422974,0.0,1.0,1.0,0.0,0.408807784318924,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1078.0,0.16666667163372,2.75254082679749,0.0,0.0,5.39231729507446,0.0,0.0,0.0,1.82585322856903,0.0,0.0,9.0,0.834805071353912,0.23848395049572,2.0,0.0,0.0,0.0,0.0,31.0361614227295,0.0,0.0,0.0,25.2801055908203,0.0,0.0,1295.54296875,37.6704940795898,1.0,0.0,8.0,0.0,0.0,1467.13244628906,0.0,1.0,37.4449653625488,46.5299987792969,1958.09606933594,24.2801055908203,0.461538463830948,0.0,0.0,1828.62280273438,0.0,0.0,0.0,0.0,1377.72412109375,30.0,0.0,0.0,0.0,11.8021793365479,0.0,0.0,0.0,15.4578189849854,0.0,0.0,9.8818473815918,15.3864774703979,0.0,0.0,1.0,2.16528463363647,0.0,9.48271465301514,1.65552747249603,3.0,0.20412415266037,0.0,7.37846374511719,1.0,0.780256748199463,1.0,0.0,4.57038688659668,106.0,0.0,0.20412415266037,0.0,3.88450193405151,0.0,1.57439541816711,0.0,0.0,2.61650419235229,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,3.0,0.0,-0.0112892696633935,0.0,1.0,0.0,0.0,2.0,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,1.06290197372437,0.0,0.462910056114197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.716221928596497,0.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,0.0,3.95173740386963,0.0,0.0,81.0053176879883,2.95173740386963,0.0,0.0,0.0,0.0,0.0,56.6020469665527,0.0,0.0,0.0,0.0,23.3460159301758,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,2.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0441656224429607,0.0,0.0,3.0,0.0,-0.01770244166255,0.0,0.0,0.0,1.0,2.0,0.0,-0.00438037049025297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.84100031852722,0.0,0.0,1.50889050960541,0.0,0.801783740520477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.697412073612213,0.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,0.0,3.95173740386963,0.0,0.0,78.7444686889648,2.95173740386963,0.0,0.0,0.0,0.0,0.0,55.1310768127441,0.0,0.0,0.0,0.0,22.3772716522217,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0293095912784338,0.0,0.0,3.0,0.0,-0.0118375355377793,0.0,0.0,0.0,1.0,2.0,0.0,-0.00281726010143757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.67106771469116,0.0,0.0,2.09583687782288,0.0,1.38873016834259,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7523393034935,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,0.0,7.65267562866211,0.0,0.0,111.527198791504,6.65267562866211,0.0,0.0,0.0,0.0,0.0,78.1987609863281,0.0,0.0,0.0,0.0,31.3256549835205,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,1.00985062122345,0.0,0.0,0.0,0.0,1.01169955730438,0.200000002980232,1.31580328941345,0.0,0.0,0.0,0.63245552778244,0.0,0.340355277061462,0.0,0.0,13.4320983886719,0.0,-0.151437699794769,0.0,0.0,0.0,2.0,6.25,0.0,0.0203722715377808,2.0,3.72889423370361,0.0,-0.000925046042539179,2.04312229156494,0.0,-0.124864645302296,0.0,0.800000011920929,3.19735455513,2.24957680702209,4.20879936218262,0.0,9.2055549621582,0.0,0.0,5.3290376663208,0.0,3.93136715888977,0.0,0.0,0.454462468624115,0.0,0.0,0.0,0.0,2.61842560768127,817.059997558594,0.0,0.0304290316998959,1.0,0.0565128102898598,0.0,1.76062476634979,0.0,0.200000002980232,0.0887164399027824,0.0,1.08660686016083,0.25,0.0786565616726875,250.0,1.0,0.503806471824646,0.0,0.0,0.0,0.0,0.28986594080925,0.0,0.0,0.0,0.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0,537.0,0.334369868040085,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.914094746112823,0.334931492805481,0.0,0.0,0.0,2.0,0.0,20.4033718109131,0.0,0.0,0.0,20.4082851409912,0.0,0.0,931.722351074219,28.0409736633301,1.0,0.0,5.0,0.0,0.0,1060.87170410156,1.0,0.0,24.4324111938477,,1400.87219238281,22.5710258483887,0.444444447755814,0.0,0.0,1223.33764648438,1.0,0.0,0.0,1.0,1039.58410644531,21.0,0.0,0.0,0.0,8.18502330780029,0.0,0.0,0.0,12.2507123947144,0.0,0.0,8.16470336914062,8.36483192443848,0.0,0.0,1.0,1.15082406997681,1.0,7.34785556793213,0.0,2.0,0.0,0.0,5.43359756469727,0.0,0.164266422390938,1.0,0.0,4.48246288299561,84.0,0.0,0.0,0.0,3.52555847167969,0.0,0.805393815040588,0.0,2.0,1.85798621177673,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.335636228322983,0.0,0.0,0.0,0.0,0.258594483137131,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0166525710374117,0.0,0.0,6.125,0.0,-0.00609220378100872,0.0,0.0,0.0,0.0,2.51999998092651,0.0,-0.00359802762977779,0.0,1.79999995231628,0.0,0.00362551980651915,0.741581618785858,0.0,-0.00226157368160784,0.0,0.333333343267441,1.09341299533844,0.5,1.02022004127502,0.0,4.88675117492676,0.0,0.0,2.61004233360291,0.0,1.91413795948029,0.0,0.0,0.262891709804535,0.0,0.0,0.0,0.0,1.04212951660156,233.009994506836,0.0,0.0,2.0,0.0,0.0,0.670121014118195,0.0,0.0,0.0277777779847383,0.0,0.318447262048721,0.0,0.0438152849674225,54.0,1.0,0.115408346056938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0,0.0833333358168602,1.51967132091522,0.0,0.0,4.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,5.0,0.663830041885376,0.16666667163372,0.0,0.0,0.0,0.0,0.0,8.35998821258545,0.0,0.0,0.0,8.16618537902832,0.0,0.0,383.967620849609,10.3323707580566,0.0,0.0,4.0,0.0,0.0,405.953918457031,0.0,0.0,7.33237028121948,26.0200004577637,482.301971435547,3.33237051963806,0.25,0.0,0.0,325.175811767578,0.0,0.0,0.0,0.0,112.933876037598,7.0,0.0,0.0,0.0,3.53277564048767,0.0,0.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738,5.11154460906982,0.0,0.0,0.0,0.577350258827209,0.0,3.37694931030273,0.0,1.0,0.0,0.0,2.19858479499817,0.0,0.0,0.0,0.0,1.73736357688904,36.0,0.0,0.0,0.0,0.971404492855072,0.0,0.28322646021843,0.0,0.0,0.451184451580048,1.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0941488593816757,0.0,0.0,5.0,0.0,-0.0215894691646099,0.0,0.0,0.0,1.0,2.25,0.0,-0.0465281717479229,0.0,4.0,0.0,0.0210432112216949,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.55224370956421,0.0,0.0,2.44203591346741,0.0,1.98872208595276,0.0,0.0,0.462910056114197,0.0,0.0,0.0,0.0,0.987800717353821,80.0199966430664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.5,0.0,0.0,3.32192802429199,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.805914878845215,0.0,0.0,0.0,0.0,1.0,0.0,20.4255065917969,0.0,0.0,0.0,7.90347480773926,0.0,0.0,218.053359985352,9.85521221160889,0.0,0.0,0.0,0.0,0.0,194.4990234375,0.0,0.0,11.6644906997681,0.0,164.844085693359,0.0,0.333333343267441,0.0,0.0,63.4055480957031,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,0.0,0.40824830532074,0.0,1.80209517478943,0.0,2.0,0.0,0.0,0.816496610641479,2.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.524890661239624,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.456324309110641,0.0,0.0,0.0,0.0,0.496450453996658,0.0,1.06531405448914,,0.0,0.0,0.0,0.0,0.147786676883698,0.0,0.0,11.484375,0.0,-0.058946006000042,0.0,0.0,0.0,0.0,5.36507940292358,0.0,-0.0125560788437724,0.0,3.5,0.0,-0.00412372127175331,1.62954914569855,0.0,-0.0540310516953468,0.0,1.0,1.96420383453369,1.53261888027191,2.76322031021118,0.0,8.1817512512207,0.0,0.0,4.62833309173584,0.0,3.24013328552246,0.0,0.0,0.328532844781876,0.0,0.0,0.0,0.0,1.99590170383453,574.030029296875,0.100000001490116,0.0,4.0,0.0,0.0,1.20782077312469,0.0,0.0,0.0555555559694767,0.0,0.826755523681641,0.0,0.054755475372076,240.0,0.0,0.312006711959839,0.0,0.0,0.0,0.0,0.158763229846954,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,404.0,0.16666667163372,0.0,,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,,12.0,0.856149554252625,0.284517794847488,0.0,0.0,0.0,0.0,0.0,16.4944458007812,0.0,,,16.9965553283691,0.0,0.0,824.628967285156,22.9931087493896,0.0,0.0,8.0,0.0,0.0,916.785034179688,0.0,0.0,19.9931087493896,61.2700004577637,1170.47814941406,12.9965543746948,0.5,0.0,,1003.67889404297,0.0,0.0,0.0,0.0,689.641540527344,18.0,,0.0,0.0,8.69190216064453,0.0,0.0,0.0,10.6733617782593,0.0,0.0,7.23718357086182,12.3619976043701,,0.0,0.0,0.985598564147949,0.0,6.48749780654907,0.0,0.0,0.0,0.0,4.93752384185791,0.0,0.0,1.0,0.0,3.60103964805603,74.0,0.0,0.0,0.0,3.21497464179993,0.0,0.447398453950882,0.0,0.0,1.65425360202789,2.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.14158596098423,0.0,,0.0,,0.100263215601444,0.0,0.144337564706802,,,0.0,0.0,,0.137378633022308,,,6.125,0.0,-0.0562431924045086,,0.0,,0.0,3.11111116409302,,-0.0104927495121956,,1.79999995231628,0.0,-0.00188819470349699,0.492799282073975,,-6.42385784885846e-05,,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,4.37234973907471,,,2.43506097793579,0.0,1.5285347700119,0.0,,0.0962250456213951,,0.0,0.0,,0.935655236244202,140.009994506836,0.0,0.0,1.0,0.0,0.0,0.531606316566467,,0.0,0.0320750139653683,0.0,0.301961034536362,0.0,0.0185185186564922,60.0,1.0,0.0632261782884598,0.0,,0.0,0.0,0.0151203069835901,,0.0,0.0,,,0.0,,0.0,,0.0,64.0,0.102062076330185,0.0,,,4.0,0.0,,,0.0,0.0,,5.0,0.582726895809174,0.0721687823534012,0.0,,0.0,0.0,0.0,8.77446937561035,0.0,,,8.33209228515625,,0.0,330.808288574219,9.33209228515625,0.0,,5.0,,,348.501861572266,,0.0,7.66418409347534,17.0699996948242,390.894561767578,3.66418385505676,0.400000005960464,0.0,,269.435028076172,0.0,,,,87.0330123901367,7.0,,,,7.73231601715088,,,,5.81999111175537,,0.0,3.9318516254425,3.96540641784668,,,1.0,0.20412415266037,,2.91228413581848,0.0,0.0,0.0,,2.30209517478943,,0.0,,,1.59538793563843,34.0,1.0,0.0,,1.10517168045044,,0.150394827127457,0.0,0.0,0.348461717367172,
-InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,20.5641345977783,0.0,0.0,0.0,0.0,33.6108856201172,0.0,1.09735727310181,0.0,0.0,0.0,0.0,0.0,0.390820860862732,0.0,0.0,14.4099721908569,0.0,-0.0220521669834852,0.0,1.0,0.0,2.0,3.55265307426453,0.0,-0.0826779454946518,0.0,1.03198063373566,0.0,-0.167060121893883,10.0675249099731,0.0,-0.0659949108958244,0.0,1.0,19.2049903869629,1.65096366405487,30.7532939910889,0.0,14.84716796875,0.0,0.0,8.40200519561768,7.30836629867554,8.62400817871094,0.0,0.0,2.90192461013794,0.0,0.0,0.386877715587616,0.0,9.730149269104,423.079986572266,0.0,0.0729166641831398,0.0,3.15329337120056,0.0,7.54607057571411,0.0,0.0,0.590085685253143,1.23279058933258,4.97209644317627,0.0,2.27311015129089,166.0,1.0,2.70948314666748,0.0,0.0,2.0,0.0,1.09570550918579,0.0,0.0,0.0,0.0,0.0,0.0777510553598404,0.0,1.0,0.0,0.0,453.0,0.592065513134003,0.666666686534882,0.0,0.0,5.16992521286011,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,0.610240042209625,2.1923816204071,1.63299322128296,0.0,0.0,3.0,0.0,79.7020263671875,4.24264049530029,0.0,0.0,34.613899230957,0.0,0.0,2494.16967773438,73.9405517578125,1.0,0.0,0.0,0.0,0.0,3260.67407226562,0.0,4.0,159.589660644531,0.0,5771.8095703125,155.065765380859,0.5,0.0,0.0,6208.05517578125,0.0,0.0,0.0,0.0,3377.541015625,49.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,14.1462640762329,0.0,0.0,8.09140491485596,2.0800838470459,0.0,0.0,1.0,2.72565174102783,0.0,8.27232646942139,3.88393425941467,2.0,0.352670907974243,0.0,9.27611351013184,8.0,2.76735877990723,0.0,0.0,7.34913206100464,108.0,0.0,1.0288861989975,0.0,4.77207469940186,0.0,10.8987169265747,0.0,2.0,2.62109088897705,0.0
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,8.05725002288818,0.0,0.0,0.0,0.0,11.0749111175537,0.0833333358168602,4.35731554031372,0.0,0.0,2.0,0.447213590145111,0.0,0.396180242300034,0.0,0.0,18.3673477172852,0.0,-0.198549151420593,0.0,0.0,0.0,8.0,6.55785131454468,0.0,0.0211812630295753,0.0,2.74934911727905,1.0,-0.00518210418522358,6.49194860458374,0.0,-0.00952187739312649,0.0,1.0,11.8096294403076,6.9050555229187,16.9324474334717,0.0,15.3457002639771,0.0,0.0,9.80707931518555,4.10267496109009,8.86342430114746,0.0,0.0,1.70344305038452,0.0,0.0,0.138146460056305,0.0,7.97078561782837,2536.03002929688,0.0,0.0721687823534012,0.0,0.741975128650665,0.0,6.85861444473267,0.0,0.0,0.368305385112762,0.189127415418625,5.46986627578735,0.0,0.773914039134979,489.0,1.0,3.94029355049133,0.0,2.0,5.0,0.0,3.02327656745911,0.0,0.0,0.646330416202545,0.0,0.0,0.0721687823534012,0.0,1.0,0.0,1.0,1358.0,0.438638031482697,6.04276371002197,0.0,0.0,5.64385604858398,1.0,0.0,0.0,4.04875373840332,0.0,0.0,2.0,0.588166892528534,1.03485023975372,2.62074136734009,0.0,0.0,8.0,0.0,27.3234062194824,1.0,0.0,0.0,29.3283672332764,0.0,0.0,2135.21484375,47.0991134643555,3.0,0.0,0.0,0.0,0.0,2669.4462890625,0.0,2.0,53.6567344665527,43.3699989318848,4226.59521484375,49.3246421813965,0.5,0.0,0.0,4607.99462890625,0.0,0.0,0.0,0.0,3850.37182617188,51.0,0.0,0.0,0.0,12.3649597167969,0.0,0.0,0.0,17.8196258544922,0.0,1.0,11.8996143341064,22.7578048706055,0.0,0.0,1.0,2.56876659393311,0.0,11.5803823471069,6.78693008422852,2.0,0.190450415015221,0.0,10.2274761199951,0.0,1.04595506191254,1.0,0.0,9.15804767608643,144.0,1.0,0.344375193119049,0.0,7.57977485656738,0.0,4.65889692306519,0.0,4.0,5.46999931335449,0.0
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.562226474285126,0.0,0.0,0.0,0.0,0.506179809570312,0.0,0.260491460561752,0.0,0.0,1.0,0.0,0.0,0.214425042271614,0.0,0.0,9.09090900421143,0.0,-0.158298835158348,0.0,0.0,0.0,2.0,4.13265323638916,0.0,0.106770150363445,1.0,2.84444451332092,0.0,-0.0777667835354805,1.04670643806458,0.0,0.0244564302265644,0.0,1.0,2.01430463790894,1.5,2.10376572608948,0.0,7.17484521865845,0.0,0.0,3.92686486244202,0.0,2.66748070716858,0.0,0.0,0.283186197280884,0.0,0.0,0.0,0.0,1.46000862121582,331.040008544922,0.0,0.0,3.0,0.0,0.0,1.08458745479584,0.0,0.0,0.0144337564706802,0.0,0.531938850879669,0.0,0.0360260978341103,103.0,0.0,0.323128581047058,0.0,0.0,0.0,0.0,0.0703119933605194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,158.0,0.0680413842201233,1.5,0.0,0.0,4.45943164825439,0.0,0.0,1.0,0.711378633975983,0.0,0.0,2.0,0.727985620498657,0.184195280075073,0.0,0.0,0.0,2.0,0.0,18.6221981048584,0.0,0.0,0.0,13.666618347168,0.0,0.0,607.968994140625,19.9710292816162,0.0,0.0,1.0,0.0,0.0,654.817016601562,0.0,0.0,16.5023097991943,84.8099975585938,804.480102539062,17.113899230957,0.5,0.5,0.0,685.703125,0.0,0.0,0.0,0.0,479.592437744141,12.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,8.26758480072021,2.0,0.0,5.21954536437988,4.24583578109741,0.0,0.0,1.0,0.781474411487579,0.0,4.57215070724487,0.0,1.0,0.0,0.0,2.9730658531189,0.0,0.0,0.0,0.0,2.75758361816406,50.0,0.0,0.0,0.0,1.56730246543884,0.0,0.347735911607742,0.0,0.0,1.09929239749908,0.0
-InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,1.67810106277466,0.0,0.0,0.0,0.0,1.647620677948,0.0,1.39893853664398,0.0,0.0,6.0,1.5,0.0,0.549830913543701,0.0,0.0,29.0,0.0,-0.580230355262756,0.0,0.0,0.0,15.0,18.7438011169434,0.0,0.586362659931183,0.0,14.6049385070801,0.0,-0.315349072217941,2.914057970047,0.0,0.00892642792314291,0.0,1.0,3.53894805908203,0.5,3.84908771514893,0.0,20.64280128479,0.0,0.0,12.8788938522339,0.0,9.0019006729126,0.0,0.0,0.795037984848022,1.0,0.0,0.0186432246118784,0.0,6.38438177108765,5429.0498046875,0.0,0.0,0.0,0.0,0.0,3.74768924713135,0.0,0.0,0.0,0.0,2.65587759017944,0.0,0.0,588.0,0.0,1.55447995662689,0.0,1.0,3.0,1.5,0.656019508838654,0.0,0.0,1.4439857006073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2560.0,0.0,13.7463846206665,0.0,0.0,5.85798120498657,0.0,0.0,0.0,2.95388913154602,0.0,0.0,0.0,0.950499355792999,0.0,0.0,0.0,0.0,12.0,0.0,37.748291015625,0.0,0.0,0.0,38.7372817993164,0.0,0.0,1430.32177734375,43.3796081542969,0.0,0.0,0.0,0.0,0.0,1483.76110839844,0.0,0.0,45.7178993225098,54.5699996948242,1694.02905273438,50.454418182373,0.5,0.0,0.0,1778.60876464844,0.0,0.0,0.0,0.0,1780.41394042969,36.0,0.0,0.0,0.0,18.7768611907959,0.0,0.0,0.0,21.9599723815918,0.0,0.0,13.9775352478027,10.8426628112793,0.0,0.0,0.0,1.5391491651535,0.0,10.6761922836304,0.0,9.0,0.176776692271233,0.0,8.09824562072754,0.0,0.0,3.0,0.0,5.16891288757324,122.0,0.0,0.0,0.0,4.03932762145996,0.0,1.58600425720215,0.0,3.0,2.89155602455139,0.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.282820582389832,0.0,0.0,0.0,0.0,0.171958014369011,0.0,0.16666667163372,0.0,0.0,2.0,0.5,0.0,0.273057341575623,0.0,0.0,10.0,0.0,-0.176942571997643,0.0,1.0,0.0,2.0,5.76000022888184,0.0,0.0732554718852043,0.0,7.0,0.0,-0.0329196527600288,0.606493055820465,0.0,-0.000557592196855694,0.0,0.75,0.997890949249268,0.5,0.747890949249268,0.0,6.59251737594604,0.0,0.0,3.42992234230042,0.0,2.5696587562561,0.0,0.0,0.467173844575882,0.0,0.0,0.0,0.0,0.937087059020996,439.019989013672,0.0,0.0,0.0,0.0,0.0,0.544130742549896,0.0,0.0,0.0,0.0,0.217594742774963,0.0,0.0,96.0,0.0,0.0920976400375366,0.0,1.0,1.0,0.0,0.0481125228106976,0.0,0.0,0.650697648525238,0.0,0.0,0.0,0.0,0.0,0.0,0.0,142.0,0.0,2.80534768104553,0.0,0.0,4.32192802429199,0.0,0.0,0.0,2.44948983192444,0.0,0.0,1.0,0.709622085094452,0.0,0.0,0.0,0.0,1.0,0.0,11.5489377975464,0.0,0.0,0.0,9.99627590179443,0.0,0.0,383.222290039062,11.7707452774048,1.0,0.0,0.0,0.0,0.0,372.921264648438,0.0,0.0,9.32836818695068,26.2999992370605,387.230529785156,9.66045951843262,0.428571432828903,0.0,0.0,304.986999511719,0.0,0.0,0.0,0.0,274.275939941406,8.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,7.98312759399414,0.0,0.0,4.66390228271484,2.70160007476807,0.0,0.0,2.0,0.696923434734344,0.0,3.87694931030273,0.0,3.0,0.0,0.0,1.9242502450943,0.0,0.0,1.0,0.0,1.47517478466034,38.0,1.0,0.0,0.0,0.667497277259827,0.0,0.279811501502991,0.0,1.0,0.25,0.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,23.1522674560547,0.0,0.0,0.0,0.0,39.0488357543945,0.0,0.801135063171387,0.0,0.0,2.0,0.0,0.0,0.346211612224579,0.0,0.0,13.4320983886719,0.0,-0.0114130768924952,0.0,1.0,0.0,0.0,2.77777767181396,0.0,-0.165572255849838,0.0,0.87111109495163,0.0,-0.179445207118988,12.2385129928589,0.0,0.184580013155937,0.0,0.666666686534882,21.0043907165527,0.5,35.2167282104492,0.0,14.2217111587524,0.0,0.0,7.48723745346069,6.33538293838501,9.32194328308105,0.0,0.0,3.93717741966248,0.0,0.0,0.610091984272003,0.0,9.79202079772949,457.070007324219,0.0,0.0721687823534012,0.0,4.80915307998657,0.0,6.67425060272217,0.0,0.0,0.594636619091034,2.17754030227661,4.2209939956665,0.0,2.39115405082703,140.0,1.0,2.21372103691101,0.0,0.0,2.0,0.0,0.772060513496399,0.0,0.0,1.14471423625946,0.0,0.0,0.0777510553598404,0.0,1.0,0.0,0.0,376.0,0.601175129413605,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,2.7494592666626,0.0,0.0,0.0,0.829358398914337,2.29086518287659,6.08914184570312,0.0,0.0,3.0,0.0,70.9892730712891,6.33538293838501,0.0,0.0,31.6621608734131,0.0,0.0,2390.52758789062,82.6533050537109,1.0,0.0,0.0,0.0,0.0,3153.40771484375,0.0,5.0,173.920974731445,0.0,5710.5244140625,128.642578125,0.400000005960464,0.0,0.0,5907.18359375,0.0,0.0,0.0,0.0,2676.76049804688,48.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.6547002792358,0.0,0.0,7.30940103530884,0.0,0.0,0.0,1.0,3.64054441452026,0.0,8.90010547637939,0.0,2.0,0.549839675426483,0.0,9.29364204406738,7.0,4.02630805969238,0.0,0.0,6.48378610610962,108.0,0.0,1.71201908588409,0.0,4.19591283798218,0.0,13.6429405212402,0.0,1.0,2.22816467285156,0.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,17.654426574707,0.0,0.0,0.0,0.0,29.7396392822266,0.0,2.28477692604065,0.0,0.0,0.0,0.0,0.0,0.342368513345718,0.0,0.0,13.0050001144409,0.0,-0.0140093760564923,0.0,0.0,0.0,1.0,3.17896270751953,0.0,-0.11138341575861,0.0,0.998959422111511,0.0,-0.0686454325914383,9.36445236206055,0.0,-0.0426623672246933,0.0,0.5,16.4300899505615,7.24288654327393,27.4662532806396,0.0,14.5876550674438,0.0,0.0,8.35483455657959,9.23172378540039,9.29447555541992,0.0,0.0,2.99182367324829,0.0,0.0,0.324377715587616,0.0,9.79196166992188,370.079986572266,0.0,0.151484087109566,0.0,2.90385413169861,0.0,7.46047782897949,0.0,0.0,0.810432255268097,1.03492033481598,5.9508228302002,0.0,2.47151970863342,192.0,0.0,4.23353624343872,0.0,0.0,4.0,0.0,2.29388308525085,0.0,0.0,0.0,0.0,0.0,0.161900758743286,0.0,0.0,0.0,0.0,459.0,0.829890787601471,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.612322449684143,2.45943522453308,0.0,0.0,0.0,4.0,0.0,79.7020263671875,2.38110160827637,0.0,0.0,35.613899230957,0.0,0.0,2474.07348632812,79.8440246582031,2.0,0.0,0.0,0.0,0.0,3269.501953125,0.0,3.0,159.398941040039,0.0,5767.56982421875,124.881561279297,0.333333343267441,0.0,0.0,5729.45654296875,0.0,0.0,0.0,0.0,3299.20776367188,45.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.6712083816528,0.0,0.0,8.11393165588379,3.14734530448914,0.0,0.0,0.0,2.80291223526001,0.0,8.97211360931396,1.14471423625946,0.0,0.291666656732559,0.0,9.32112979888916,8.0,2.54480147361755,0.0,0.0,7.34281063079834,114.0,0.0,0.863365292549133,0.0,5.83734703063965,0.0,10.2446041107178,0.0,4.0,4.10719728469849,0.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,1.06618571281433,0.0,0.0,4.0,0.0,1.20681965351105,0.0,1.75953793525696,0.0,0.0,0.0,0.0,0.0,0.0349450334906578,0.0,0.0,8.31999969482422,0.0,-0.0155909238383174,0.0,0.0,0.0,0.0,3.2925169467926,0.0,-0.00349104357883334,0.0,1.33333337306976,0.0,0.00125647673849016,1.78323984146118,0.0,0.000321125175105408,0.0,0.5,3.26907587051392,4.24264049530029,4.51325750350952,0.0,7.11880207061768,0.0,0.0,4.404700756073,0.0,3.21616744995117,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,2.41363930702209,420.010009765625,0.0,0.03125,0.0,0.0625,0.0,1.79905605316162,0.0,0.0,0.127724334597588,0.0,1.23806965351105,0.0,0.159722223877907,144.0,2.0,0.638793885707855,0.0,0.0,0.0,0.0,0.383959472179413,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,219.0,0.388888895511627,0.0,0.0,1.0,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.702464640140533,0.606913268566132,0.0,0.0,0.0,0.0,0.0,13.3599882125854,0.0,0.0,0.0,15.3323707580566,0.0,0.0,878.610046386719,21.6647415161133,0.0,0.0,8.0,0.0,0.0,1051.55212402344,0.0,0.0,19.6647415161133,12.8900003433228,1504.48901367188,13.3323707580566,0.333333343267441,0.0,0.0,1288.29895019531,0.0,0.0,0.0,0.0,814.577087402344,19.0,0.0,0.0,0.0,9.71420001983643,0.0,0.0,0.0,8.67336177825928,0.0,0.0,6.44948959350586,13.1604700088501,0.0,0.0,0.0,0.605498850345612,0.0,5.65248489379883,0.0,0.0,0.0,0.0,5.09118461608887,0.0,0.191638320684433,0.0,0.0,4.57416725158691,72.0,0.0,0.0,0.0,3.82056403160095,0.0,0.705341815948486,0.0,0.0,2.41376352310181,0.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.890861690044403,0.0,0.0,0.0,0.0,1.0321387052536,0.0,0.965872406959534,0.0,0.0,0.0,0.0,0.0,0.0822494700551033,0.0,0.0,11.484375,0.0,-0.0272793807089329,0.0,0.0,0.0,1.0,5.36507940292358,0.0,0.00399232190102339,1.0,3.22560000419617,0.0,-0.00656332075595856,1.7542849779129,0.0,-0.0393070951104164,0.0,1.0,2.36615443229675,2.62074136734009,3.46964645385742,0.0,8.90701580047607,0.0,0.0,5.14637756347656,0.0,3.87184524536133,0.0,0.0,0.473445147275925,0.0,0.0,0.0,0.0,2.51403856277466,519.02001953125,0.0,0.0,4.0,0.0263523142784834,0.0,1.70614719390869,0.0,0.0,0.0561312772333622,0.0,1.16762638092041,0.0,0.0777263268828392,202.0,2.0,0.562440574169159,0.0,0.0,0.0,0.0,0.275334179401398,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,378.0,0.170103460550308,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.650692820549011,0.256364077329636,0.0,0.0,0.0,1.0,0.0,23.4872226715088,0.0,0.0,0.0,18.2838287353516,0.0,0.0,944.14599609375,25.5676593780518,0.0,0.0,8.0,0.0,0.0,1062.22778320312,0.0,0.0,23.8997497558594,20.2299995422363,1370.27905273438,18.5676593780518,0.5,0.0,0.0,1231.93395996094,0.0,0.0,0.0,0.0,899.49658203125,19.0,0.0,0.0,0.0,11.5276460647583,0.0,0.0,0.0,10.6733617782593,0.0,0.0,7.25402021408081,13.483832359314,0.0,0.0,0.0,0.89516818523407,0.0,6.39532566070557,0.0,0.0,0.0,0.0,4.98549175262451,1.0,0.117851130664349,0.0,0.0,3.82962346076965,74.0,0.0,0.0,0.0,3.25173473358154,0.0,0.725418746471405,0.0,0.0,1.65715873241425,0.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.529958724975586,0.0,0.0,0.0,0.0,0.466113746166229,0.0,0.144337564706802,,0.0,2.0,0.0,0.0,0.1712396889925,0.0,0.0,8.10000038146973,0.0,-0.0904800891876221,0.0,0.0,0.0,0.0,3.40828394889832,0.0,-0.0292728636413813,0.0,1.99111115932465,0.0,0.0512384288012981,1.40924251079559,0.0,-0.00884069968014956,0.0,1.0,1.94750583171844,1.65096366405487,2.06838130950928,0.0,6.21764945983887,0.0,0.0,3.1390814781189,0.0,2.24540448188782,0.0,0.0,0.308925569057465,0.0,0.0,0.0,0.0,1.3852037191391,351.019989013672,0.0,0.0,3.0,0.0196418557316065,0.0,0.853774070739746,0.0,0.0,0.0240562614053488,0.0,0.443124085664749,0.0,0.0477660782635212,84.0,1.0,0.219724088907242,0.0,0.0,0.0,0.0,0.0253119710832834,,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,116.0,0.0680413842201233,2.0800838470459,0.0,0.0,4.32192802429199,0.0,0.0,0.0,2.24957680702209,0.0,0.0,5.0,0.765669405460358,0.184195280075073,0.0,0.0,0.0,0.0,0.0,11.1344566345215,0.0,0.0,0.0,10.8303689956665,0.0,0.0,493.043334960938,13.9965543746948,0.0,0.0,3.0,0.0,0.0,535.8583984375,0.0,0.0,13.5500202178955,35.25,677.41455078125,7.83064794540405,0.5,0.0,,567.162963867188,0.0,0.0,0.0,0.0,275.319580078125,12.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,7.56047773361206,0.0,0.0,4.73638200759888,5.85380077362061,0.0,0.0,0.0,0.6910440325737,0.0,4.06383609771729,0.0,1.0,0.0,0.0,3.13352584838867,0.0,0.117851130664349,1.0,0.0,2.33458280563354,46.0,0.0,0.0,0.0,1.39430165290833,0.0,0.464345902204514,0.0,0.0,0.830066502094269,1.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.093883216381073,0.0,0.0,0.0,0.0,0.0272165518254042,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.243262007832527,0.0,0.0,7.0,0.0,-0.122406773269176,0.0,0.0,0.0,0.0,4.16666650772095,0.0,-0.0344429612159729,0.0,3.83999991416931,0.0,0.0497656837105751,0.492799282073975,0.0,0.000241517438553274,0.0,0.666666686534882,0.40824830532074,0.0,0.20412415266037,0.0,4.45737600326538,0.0,0.0,1.97666394710541,0.0,1.05274713039398,0.0,0.0,0.115470051765442,0.0,0.0,0.0,0.0,0.450156480073929,154.029998779297,0.0,0.0,0.0,0.0,0.0,0.209353268146515,0.0,0.0,0.0,0.0,0.0272165518254042,0.0,0.0,45.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.0,0.0,1.80720400810242,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.889885902404785,0.0,0.0,0.0,0.0,0.0,0.0,8.49444484710693,0.0,0.0,0.0,7.19063568115234,0.0,0.0,211.973922729492,7.21820688247681,0.0,0.0,0.0,0.0,0.0,197.631240844727,0.0,0.0,6.0517430305481,32.6699981689453,188.304061889648,3.33209204673767,0.400000005960464,0.0,0.0,136.415893554688,1.0,0.0,0.0,0.0,73.5817489624023,5.0,0.0,1.0,0.0,0.333333343267441,0.0,0.0,0.0,5.69867038726807,0.0,0.0,3.30806040763855,0.0,0.0,0.0,1.0,0.288675129413605,1.0,2.30209517478943,0.0,1.0,0.0,0.0,1.47839784622192,0.0,0.0,0.0,0.0,0.696923434734344,24.0,2.0,0.0,0.0,0.20412415266037,0.0,0.113807119429111,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.168022021651268,0.0,0.0,3.20000004768372,0.0,-0.0895852074027061,0.0,0.0,0.0,4.0,1.44000005722046,0.0,0.00557419145479798,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.23667550086975,0.0,0.0,2.0773503780365,0.0,1.31947922706604,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.827350258827209,149.009994506836,0.0,0.102062076330185,0.0,0.0,0.0,0.510310351848602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.176776692271233,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.294995725154877,0.0,0.0,0.0,0.0,2.0,0.0,5.77446889877319,0.0,0.0,0.0,5.66418409347534,0.0,0.0,150.798736572266,5.66418409347534,0.0,0.0,0.0,0.0,0.0,150.494125366211,0.0,0.0,0.0,9.22999954223633,150.034713745117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,3.5355339050293,0.0,0.0,2.5,0.0,0.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,2.0,0.0,0.0,1.25,0.0,0.0,1.0,0.0,0.883883476257324,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,1.6854362487793,0.0,0.0,0.0,0.0,2.15956854820251,0.25,2.73833060264587,0.0,0.0,1.0,0.0,0.0,0.333959251642227,0.0,0.0,17.8111991882324,1.0,-0.116292379796505,0.0,0.0,0.0,3.0,8.39273357391357,0.0,-0.0413804799318314,0.0,3.81944441795349,0.0,-0.0513858273625374,3.24205446243286,0.0,0.0550832636654377,0.0,0.666666686534882,6.18063640594482,4.68954133987427,9.50682735443115,0.0,13.1830968856812,0.0,0.0,8.01674842834473,0.0,5.66599464416504,0.0,0.0,0.456542521715164,0.0,0.0,0.0,0.0,4.06157636642456,1519.0400390625,0.0,0.0288675129413605,2.0,0.10667135566473,0.0,2.87698173522949,0.0,0.0,0.137000188231468,0.0,2.0102436542511,0.0,0.149133294820786,380.0,0.0,1.13316130638123,0.0,2.0,1.0,0.0,0.694051146507263,0.0,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,1109.0,0.451859205961227,2.13182950019836,0.0,0.0,5.52356195449829,0.0,0.0,0.0,0.913967549800873,0.0,0.0,12.0,0.703860342502594,0.63146436214447,0.0,0.0,0.0,3.0,0.0,25.268913269043,0.0,0.0,0.0,26.6889133453369,0.0,0.0,1599.06652832031,37.4329681396484,2.0,0.0,10.0,0.0,0.0,1895.3642578125,0.0,0.0,41.7613372802734,40.6199989318848,2687.67358398438,42.7606887817383,0.400000005960464,0.0,0.0,2815.28833007812,0.0,0.0,0.0,0.0,2709.72338867188,37.0,0.0,0.0,0.0,17.9505424499512,0.0,0.0,0.0,16.2338409423828,0.0,0.0,11.236382484436,18.2539119720459,0.0,0.0,2.0,1.07653844356537,2.0,9.47519779205322,0.0,1.0,0.0,0.0,8.28871440887451,0.0,0.433583050966263,0.0,0.0,7.2416205406189,118.0,0.0,0.0,0.0,5.93089008331299,0.0,1.10123932361603,0.0,1.0,3.83419013023376,0.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,2.79015517234802,0.0,0.0,0.0,0.0,3.30403399467468,4.17361879348755,3.55273675918579,0.0,0.0,2.0,0.0,0.0,0.606836438179016,0.0,0.0,23.6586894989014,0.0,-0.224177345633507,0.0,0.0,0.0,0.0,8.859375,0.0,-0.0077856439165771,2.0,5.43751811981201,0.0,-0.146365493535995,6.76257133483887,0.0,0.0883002504706383,0.0,1.0,9.71960639953613,10.6923065185547,13.3368320465088,0.0,16.1585540771484,0.0,0.0,9.76341724395752,0.0,8.00751972198486,0.0,2.0,1.50568604469299,0.0,0.0,0.0646305605769157,0.0,5.21145153045654,1397.10998535156,0.0,0.0,6.0,0.262235879898071,0.0,3.4562087059021,0.0,0.0,0.0661547183990479,0.0201003775000572,2.37260508537292,0.0,0.158829405903816,585.0,4.0,1.50258469581604,0.0,5.0,0.0,0.0,0.851229310035706,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2164.0,0.181443691253662,2.67619299888611,0.0,0.0,5.85798120498657,0.0,0.0,0.0,3.74841165542603,0.0,0.0,12.0,0.766165435314178,0.469878643751144,0.0,0.0,0.0,0.0,0.0,47.3967666625977,0.0,0.0,0.0,50.7024192810059,0.0,0.0,2413.10473632812,62.9798011779785,3.0,0.0,6.0,0.0,0.0,2863.34814453125,0.0,0.0,66.1001434326172,166.960006713867,4242.75634765625,63.9806175231934,0.5,1.0,0.0,4421.0595703125,0.0,0.0,0.0,1.0,3953.25854492188,50.0,0.0,1.0,0.0,4.83511972427368,0.0,0.0,0.0,21.5601139068604,0.0,0.0,13.3750476837158,18.0072765350342,0.0,0.0,0.0,4.316565990448,0.0,14.2640657424927,0.0,2.0,0.577350258827209,0.0,10.2818078994751,0.0,1.17462301254272,0.0,0.0,8.28354358673096,158.0,1.0,0.262188702821732,0.0,6.58676433563232,0.0,2.41072583198547,0.0,0.0,5.09797668457031,0.0
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.594139099121094,0.0,0.0,0.0,0.0,0.425063639879227,0.0,0.634585499763489,0.0,0.0,2.0,0.0,0.0,0.41605669260025,0.0,0.0,11.0769233703613,0.0,-0.17573007941246,0.0,0.0,0.0,1.0,5.02422142028809,0.0,-0.0160318668931723,0.0,3.32409977912903,0.0,-0.118189662694931,1.72744655609131,0.0,0.0720535889267921,0.0,0.75,2.33629703521729,2.38110160827637,2.44317555427551,0.0,7.68904685974121,0.0,0.0,3.95189094543457,0.0,2.96202850341797,0.0,0.0,0.425910323858261,0.0,0.0,0.0,0.0,1.61036562919617,573.070007324219,0.0,0.0589255653321743,0.0,0.0382757559418678,0.0,1.02552545070648,0.0,1.01626551151276,0.0558150969445705,0.0,0.456179112195969,0.16666667163372,0.0539997443556786,143.0,0.0,0.225328728556633,0.0,1.0,0.0,0.0,0.0981440246105194,0.0,0.0,0.5,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,262.0,0.151374712586403,0.333333343267441,0.0,0.0,4.70043992996216,0.0,0.0,0.0,1.21644043922424,0.0,0.0,0.0,0.967833578586578,0.243120849132538,0.0,0.0,0.0,1.0,0.0,15.9343976974487,0.0,0.0,0.0,15.3815498352051,0.0,0.0,606.211242675781,20.2950038909912,1.0,0.0,0.0,0.0,0.0,666.310424804688,0.0,0.0,17.2950038909912,17.0699996948242,847.530395507812,16.5437164306641,0.428571432828903,2.62074136734009,0.0,654.327941894531,1.59054148197174,0.0,0.0,2.0,554.610595703125,14.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,9.84493541717529,0.0,0.0,6.10906076431274,1.31037068367004,0.0,0.0,1.0,1.04433107376099,1.0,5.57005214691162,0.0,1.0,0.0,0.0,3.68898367881775,0.0,0.20412415266037,0.0,0.0,2.84900808334351,60.0,0.0,0.0,0.0,1.74382984638214,0.0,0.543313920497894,0.0,2.0,1.07013893127441,1.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.491834759712219,0.0,0.0,0.0,0.0,0.402675300836563,0.0,0.706875443458557,0.0,0.0,1.0,0.16666667163372,0.0,0.235021412372589,0.0,0.0,10.0833330154419,0.0,-0.123096518218517,0.0,1.0,0.0,0.0,4.88888883590698,0.0,-0.00251537631265819,1.0,2.77777767181396,0.0,0.0191010106354952,1.58205497264862,0.0,0.00477552087977529,0.0,1.0,1.86607563495636,1.31037068367004,1.84254634380341,0.0,7.02667045593262,0.0,0.0,3.7221953868866,0.0,2.45369935035706,0.0,0.0,0.238802030682564,0.0,0.0,0.0,0.0,1.68058359622955,444.019989013672,0.0,0.0,2.0,0.0248451996594667,0.0,0.937170565128326,0.0,0.0,0.0277777779847383,0.0,0.545987129211426,0.0,0.027377737686038,138.0,1.0,0.269775480031967,0.0,0.0,0.0,0.0,0.13450999557972,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,210.0,0.0833333358168602,2.75072979927063,0.0,0.0,4.58496236801147,0.0,0.0,0.0,1.66881787776947,0.0,0.0,6.0,0.765122532844543,0.107038088142872,0.0,0.0,0.0,1.0,0.0,13.5489377975464,0.0,0.0,0.0,12.9962759017944,0.0,0.0,604.873107910156,16.3283672332764,0.0,0.0,4.0,0.0,0.0,657.978942871094,0.0,0.0,16.6604595184326,29.4599990844727,815.31298828125,10.9962759017944,0.5,0.0,0.0,741.266174316406,0.0,0.0,0.0,0.0,459.317840576172,15.0,0.0,0.0,0.0,4.25141477584839,0.0,0.0,0.0,8.97469139099121,0.0,0.0,5.77438688278198,8.42163562774658,0.0,0.0,1.0,0.606493055820465,0.0,4.57458591461182,0.0,0.0,0.0,0.0,3.91745018959045,0.0,0.117851130664349,1.0,0.0,2.49884915351868,54.0,1.0,0.0,0.0,1.73876953125,0.0,0.495079547166824,0.0,1.0,1.1175240278244,0.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.650233328342438,0.0,0.0,0.0,0.0,0.666209399700165,0.0,0.949337959289551,,0.0,3.0,0.0,0.0,0.240192621946335,0.0,,14.0625,0.0,-0.121795050799847,0.0,0.0,0.0,1.0,7.34999990463257,0.0,0.00243305042386055,0.0,5.26446294784546,0.0,0.006625821813941,1.65835106372833,0.0,-0.000146942562423646,0.0,0.833333313465118,2.33684420585632,2.18224716186523,2.66977548599243,0.0,10.0021066665649,,0.0,5.42597389221191,0.0,3.92863917350769,0.0,0.0,0.540890634059906,0.0,0.0,0.0,,2.10518312454224,985.039978027344,0.0,0.0,2.0,0.0170103460550308,0.0,1.30994391441345,0.0,0.0,0.0277777779847383,0.0,0.852125883102417,0.0,0.0335307456552982,258.0,2.0,0.436431765556335,0.0,1.0,0.0,0.0,0.211846768856049,,0.0,0.481411129236221,0.0,0.0,0.0,,0.0,,0.0,511.0,0.0833333358168602,2.71033310890198,,0.0,5.0,0.0,,0.0,3.01495409011841,0.0,,4.0,0.871346116065979,0.107038088142872,0.0,0.0,0.0,1.0,0.0,17.8544330596924,0.0,,,17.3568210601807,0.0,0.0,874.340515136719,21.8826694488525,1.0,0.0,4.0,,0.0,946.996643066406,0.0,0.0,20.8272018432617,53.1599998474121,1167.48107910156,19.3254795074463,0.454545468091965,0.784136950969696,,1087.93786621094,0.0,,,3.0,894.109619140625,19.0,,0.0,0.0,4.88359355926514,,0.0,0.0,11.9662551879883,0.0,0.0,7.63022899627686,8.42557334899902,,0.0,1.0,1.01474142074585,0.0,6.52986717224121,0.0,3.0,0.0,0.0,4.50526475906372,0.0,0.117851130664349,0.0,0.0,3.4747622013092,72.0,0.0,0.0,0.0,2.44781398773193,,0.599646627902985,0.0,1.0,1.56547617912292,0.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,1.02304577827454,0.0,0.0,0.0,0.0,1.18211340904236,0.0,2.29109382629395,0.0,0.0,2.0,0.0,0.0,0.837394177913666,0.0,0.0,20.3136005401611,0.0,-0.519023835659027,0.0,0.0,0.0,11.0,12.3688888549805,0.0,-0.0902837142348289,0.0,7.42439746856689,0.0,0.398305952548981,1.79911375045776,0.0,-0.283496201038361,0.0,1.0,2.95090103149414,3.30192732810974,3.88759779930115,0.0,14.9741163253784,0.0,0.0,8.99367046356201,0.0,5.85506391525269,0.0,0.0,0.321975260972977,0.0,0.0,0.0,0.0,3.85796165466309,2473.05004882812,0.0,0.0294627826660872,4.0,0.0555555559694767,0.0,2.53094530105591,0.0,0.0,0.0548540242016315,0.0,1.64000129699707,0.0,0.0733043998479843,644.0,2.0,0.97466778755188,0.0,0.0,0.0,1.78301441669464,0.5744309425354,0.0,0.0,0.0625,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1767.0,0.222222223877907,3.93795084953308,0.0,0.0,5.58496236801147,0.0,0.0,0.0,1.04504311084747,0.0,0.0,4.0,0.88464367389679,0.312285453081131,0.0,0.0,0.0,4.0,0.0,27.8723449707031,0.0,0.0,0.0,28.3209190368652,0.0,0.0,1229.59497070312,34.0953903198242,0.0,0.0,2.0,0.0,0.0,1352.02099609375,0.0,0.0,32.8735809326172,46.1500015258789,1695.08544921875,30.9851036071777,0.5,0.0,0.0,1634.99267578125,0.0,0.0,0.0,0.0,1428.64172363281,29.0,0.0,0.0,0.0,14.9108333587646,0.0,0.0,0.0,17.0373229980469,0.0,0.0,11.846866607666,11.9529457092285,0.0,0.0,0.0,0.666666686534882,0.0,9.20195770263672,0.0,8.0,0.0,0.0,7.28209543228149,0.0,0.16666667163372,5.0,0.0,5.86873388290405,110.0,0.0,0.0,0.0,4.37867212295532,0.0,0.736499011516571,0.0,0.0,3.17443227767944,0.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,1.02661406993866,0.0,0.0,0.0,0.0,0.912182211875916,0.142857149243355,1.09640455245972,0.0,0.0,4.0,1.06904494762421,0.0,0.536209285259247,0.0,0.0,26.0,0.0,-0.334569275379181,0.0,0.0,0.0,14.0,18.3673477172852,0.0,0.124197535216808,0.0,15.7526750564575,0.0,-0.0349373295903206,1.80209517478943,0.0,0.0354279801249504,0.0,0.899999976158142,1.96531772613525,1.06664621829987,2.02986979484558,0.0,17.6871891021729,0.0,0.0,10.8788709640503,0.0,7.40613651275635,0.0,0.0,0.526099443435669,0.0,0.0,0.0,0.0,5.05840015411377,3839.0400390625,0.0,0.0,0.0,0.0,0.0,2.90082335472107,0.0,0.0,0.0,0.0,1.89997231960297,0.0,0.0,720.0,0.0,1.04085147380829,0.0,2.0,2.0,0.142857149243355,0.427991777658463,0.0,0.0,0.500584125518799,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2351.0,0.0,8.03979301452637,0.0,0.0,5.70043992996216,0.0,0.0,0.0,2.24943399429321,0.0,0.0,0.0,0.953537881374359,0.0,0.0,0.0,0.0,12.0,0.0,29.0978755950928,0.0,0.0,0.0,26.9925518035889,0.0,0.0,1303.87524414062,31.5414905548096,2.0,0.0,0.0,0.0,0.0,1337.68701171875,0.0,0.0,32.3209190368652,52.5999984741211,1472.62731933594,31.3209190368652,0.473684221506119,0.0,0.0,1475.82543945312,0.0,0.0,0.0,0.0,1392.97229003906,29.0,0.0,0.0,0.0,16.182544708252,0.0,0.0,0.0,19.6231098175049,0.0,0.0,12.5656108856201,12.4563493728638,0.0,0.0,2.0,0.985598564147949,0.0,9.48250579833984,0.0,6.0,0.0,0.0,6.8658275604248,0.0,0.0,2.0,0.0,4.40548419952393,106.0,0.0,0.0,0.0,3.22417974472046,0.0,1.03025674819946,0.0,2.0,2.0799458026886,0.0
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,1.19862878322601,0.0,0.0,0.0,0.0,1.42745113372803,0.0,1.32471287250519,0.0,0.0,2.0,0.0,0.0,0.0316393189132214,0.0,0.0,12.4567470550537,0.0,-0.0131299579516053,0.0,0.0,0.0,0.0,5.10416650772095,0.0,0.00250134104862809,0.0,2.83111119270325,0.0,-0.00530712259933352,3.11453151702881,0.0,4.7607423766749e-05,0.0,0.800000011920929,3.48781371116638,5.26933193206787,4.9586329460144,0.0,9.61880207061768,0.0,0.0,5.30341815948486,0.0,4.14273452758789,0.0,0.0,0.622008442878723,0.0,0.0,0.0,0.0,2.87293410301208,849.02001953125,0.111111111938953,0.0,6.0,0.124002821743488,0.0,1.71052324771881,0.0,0.0,0.0481125228106976,0.0,1.18796277046204,0.0,0.0999465584754944,230.0,4.0,0.627955734729767,0.0,0.0,0.0,0.0,0.329027146100998,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,440.0,0.136082768440247,3.06523776054382,0.0,0.0,5.0,0.0,0.0,0.0,3.78969693183899,0.0,0.0,8.0,0.761363327503204,0.350732952356339,0.0,0.0,0.0,0.0,0.0,16.7199764251709,0.0,0.0,0.0,17.3323707580566,0.0,0.0,1078.5830078125,24.6647415161133,0.0,0.0,6.0,0.0,0.0,1235.54272460938,0.0,0.0,24.9971122741699,52.0400009155273,1686.6318359375,16.3323707580566,0.444444447755814,0.0,0.0,1607.73693847656,0.0,0.0,0.0,0.0,1106.58752441406,24.0,0.0,0.0,0.0,5.46963167190552,0.0,0.0,0.0,11.7067422866821,0.0,0.0,7.57538747787476,15.0080585479736,0.0,0.0,0.0,1.27614235877991,0.0,7.05539989471436,0.0,2.0,0.0,0.0,5.94414329528809,0.0,0.416666656732559,0.0,0.0,4.03467750549316,82.0,0.0,0.0,0.0,3.39886808395386,0.0,1.2087961435318,0.0,0.0,2.18593811988831,2.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0580769516527653,0.0,0.0,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.272876739501953,0.0,0.0,7.0,0.0,-0.183973640203476,0.0,1.0,0.0,1.0,4.16666650772095,0.0,0.0750105679035187,0.0,3.83999991416931,0.0,-0.0217447988688946,0.492799282073975,0.0,-0.00594064220786095,0.0,0.666666686534882,0.40824830532074,0.0,0.20412415266037,0.0,4.30806064605713,0.0,0.0,2.10095357894897,0.0,0.956172466278076,0.0,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.453263133764267,154.020004272461,0.0,0.0,0.0,0.0,0.0,0.201184466481209,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,0.0,45.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.0,0.0,2.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.816496610641479,0.0,0.0,1.0,0.741032481193542,0.0,0.0,0.0,0.0,0.0,0.0,8.54893779754639,0.0,0.0,0.0,6.99627590179443,0.0,0.0,200.170608520508,7.77074480056763,1.0,0.0,0.0,0.0,0.0,184.141876220703,0.0,0.0,5.99627590179443,26.2999992370605,172.791488647461,3.33209204673767,0.400000005960464,0.0,0.0,132.582962036133,0.0,0.0,0.0,0.0,74.7263870239258,5.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.69867038726807,0.0,0.0,3.30806040763855,1.41421353816986,0.0,0.0,2.0,0.288675129413605,0.0,2.30209517478943,0.0,2.0,0.0,0.0,1.47839784622192,0.0,0.0,1.0,0.0,0.696923434734344,24.0,1.0,0.0,0.0,0.20412415266037,0.0,0.0680413842201233,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.344206035137177,0.0,0.0,0.0,0.0,0.499412149190903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0509229935705662,0.0,0.0,6.125,0.0,-0.0152897946536541,0.0,0.0,0.0,0.0,2.51999998092651,0.0,-0.00233003846369684,0.0,1.79999995231628,0.0,-0.00136178592219949,0.816496610641479,0.0,-0.0231314580887556,0.0,0.666666686534882,0.760079681873322,0.333333343267441,1.13807117938995,0.0,5.57718801498413,0.0,0.0,2.95526051521301,0.0,2.30930733680725,0.0,0.0,0.377964466810226,0.0,0.0,0.0,0.0,1.30749583244324,88.0199966430664,0.0,0.0,2.0,0.0,0.0,0.681525647640228,0.0,0.0,0.0277777779847383,0.0,0.59917026758194,0.0,0.0629940778017044,58.0,0.0,0.125988155603409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.0,0.0833333358168602,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.551628649234772,0.16666667163372,0.0,0.0,0.0,0.0,0.0,23.4255065917969,0.0,0.0,0.0,11.9034748077393,0.0,0.0,452.600219726562,17.8069496154785,0.0,0.0,4.0,0.0,0.0,480.79052734375,0.0,0.0,14.8069496154785,0.0,564.630737304688,5.90347480773926,0.400000005960464,0.0,0.0,375.508026123047,0.0,0.0,0.0,0.0,101.468994140625,7.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738,5.65685415267944,0.0,0.0,0.0,0.577350258827209,0.0,3.3650438785553,0.0,0.0,0.0,0.0,2.30453038215637,2.0,0.0,0.0,0.0,1.4267463684082,36.0,0.0,0.0,0.0,1.30473780632019,0.0,0.436435788869858,0.0,0.0,0.333333343267441,0.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0258236769586802,0.0,0.0,6.0,0.0,-0.00787865929305553,0.0,0.0,0.0,3.0,5.0,0.0,-0.00440853089094162,0.0,5.33333349227905,0.0,-0.000586941547226161,0.0,0.0,-3.67218563042115e-05,0.0,0.666666686534882,0.0,0.0,0.0,0.0,4.19867038726807,0.0,0.0,2.34933519363403,0.0,1.30767750740051,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.674667656421661,259.019989013672,0.0,0.0,0.0,0.0,0.0,0.278838753700256,0.0,1.0,0.0,0.0,0.102062076330185,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,1.65096366405487,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.580608785152435,0.0,0.0,0.0,0.0,2.0,0.0,6.71997594833374,0.0,0.0,0.0,5.52617311477661,0.0,0.0,201.163360595703,4.33237028121948,0.0,0.0,0.0,0.0,0.0,176.59880065918,0.0,0.0,3.33237051963806,38.0499992370605,139.541870117188,2.33237051963806,0.400000005960464,0.0,0.0,97.347526550293,0.0,0.0,0.0,1.0,56.5544281005859,3.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,4.8284273147583,0.0,0.0,2.91421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,2.0,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,18.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.126366481184959,0.0,0.0,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.262317299842834,0.0,0.0,5.14285707473755,0.0,-0.106095008552074,0.0,0.0,0.0,1.0,2.34375,0.0,-0.0934500396251678,1.0,1.1851851940155,0.0,0.107042357325554,0.492799282073975,0.0,-0.0386559516191483,0.0,1.0,0.594861328601837,0.0,0.20412415266037,0.0,3.7946195602417,0.0,0.0,2.06494927406311,0.0,1.23747742176056,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.735937893390656,127.019996643066,0.0,0.039283711463213,1.0,0.0,0.0,0.402544885873795,0.0,0.0,0.0277777779847383,0.0,0.107501164078712,0.0,0.0124225998297334,44.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,43.0,0.102062076330185,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.102062076330185,0.0,0.0,0.0,3.0,0.0,8.54893779754639,0.0,0.0,0.0,7.99627590179443,0.0,0.0,228.301025390625,9.32836818695068,0.0,0.0,3.0,0.0,0.0,239.709121704102,0.0,0.0,5.10656118392944,33.3699989318848,272.952056884766,2.66418385505676,0.5,0.0,0.0,112.339195251465,0.0,0.0,0.0,0.0,45.4687423706055,4.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.11288404464722,0.0,0.0,3.4318516254425,2.82842707633972,0.0,1.0,0.0,0.20412415266037,0.0,2.55873084068298,0.0,2.0,0.0,0.0,2.05209517478943,0.0,0.0,0.0,0.0,1.41861128807068,30.0,0.0,0.0,0.0,0.492799282073975,0.0,0.133492842316628,0.0,0.0,0.20412415266037,0.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.387170821428299,0.0,0.0,0.0,0.0,0.212132036685944,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.370013624429703,0.0,0.0,10.0,0.0,-0.152977347373962,0.0,0.0,0.0,6.0,7.11111116409302,0.0,-0.195289552211761,3.0,5.53086423873901,0.0,0.304942548274994,0.433012694120407,0.0,-0.023338770493865,0.0,1.0,0.739198923110962,0.0,0.61237245798111,0.0,6.03149509429932,0.0,0.0,3.39736652374268,0.0,2.01246118545532,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,1.24868333339691,486.040008544922,0.0,0.0,0.0,0.0,0.0,0.759674251079559,0.0,0.0,0.0,0.0,0.300000011920929,0.0,0.0,81.0,0.0,0.0670820400118828,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,138.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.625290632247925,0.0,0.0,0.0,0.0,0.0,0.0,12.6833953857422,0.0,0.0,0.0,10.4948320388794,0.0,0.0,378.407745361328,10.4948320388794,0.0,0.0,0.0,0.0,0.0,378.282928466797,0.0,0.0,10.6603984832764,63.9300003051758,390.242950439453,10.9925518035889,0.5,0.0,0.0,356.142578125,0.0,0.0,0.0,0.0,281.16796875,9.0,0.0,0.0,0.0,6.37712240219116,0.0,0.0,0.0,7.81999111175537,0.0,0.0,4.84606504440308,0.0,0.0,0.0,0.0,0.20412415266037,1.0,3.23205089569092,0.0,6.0,0.0,0.0,2.09077024459839,0.0,0.0,0.0,0.0,1.65775752067566,36.0,0.0,0.0,0.0,0.866025388240814,0.0,0.335410207509995,0.0,0.0,0.433012694120407,0.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.281933844089508,0.0,0.0,7.0,0.0,-0.113645315170288,0.0,0.0,0.0,4.0,6.0,0.0,-0.139849036931992,0.0,6.0,0.0,0.164972424507141,0.0,0.0,-0.0253576152026653,0.0,1.0,0.0,0.0,0.0,0.0,5.50446224212646,0.0,0.0,3.18091773986816,0.0,1.74626588821411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.751585185527802,154.029998779297,0.0,0.0,0.0,0.0,0.0,0.429388910531998,0.0,0.0,0.0,0.0,0.231455028057098,0.0,0.0,54.0,0.0,0.131222665309906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.962224185466766,0.0,0.0,0.0,0.0,0.0,0.0,23.1999759674072,0.0,0.0,0.0,10.5676584243774,0.0,0.0,262.127777099609,9.56765842437744,0.0,0.0,0.0,0.0,0.0,234.059600830078,0.0,0.0,9.86397171020508,9.22999954223633,190.143432617188,6.90347480773926,0.5,0.0,0.0,148.850158691406,0.0,0.0,0.0,0.0,109.739952087402,4.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,5.5355339050293,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,4.0,0.0,0.0,1.20710682868958,2.0,0.0,1.0,0.0,0.676776707172394,22.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.176776692271233,0.0
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,2.53753423690796,0.0,0.0,0.0,0.0,3.10514354705811,0.25,5.16561126708984,0.0,0.0,1.0,1.39629077911377,0.0,0.74701189994812,0.0,0.0,16.1938781738281,0.0,-0.328907459974289,0.0,0.0,0.0,0.0,6.02055168151855,0.0,0.0975417047739029,1.0,2.33333325386047,0.0,-0.480904787778854,4.83660221099854,0.0,0.585340082645416,0.0,0.800000011920929,9.52715587615967,21.3672943115234,14.2630453109741,0.0,12.6072568893433,0.0,0.0,7.4696249961853,0.0,5.75286388397217,0.0,0.0,0.692337870597839,0.0,0.0,0.0,0.0,4.50429058074951,1048.06005859375,0.0,0.0793816149234772,8.0,0.155708998441696,0.0,3.43170738220215,0.0,0.0,0.166238144040108,0.0,2.33435201644897,0.0,0.245645403862,391.0,3.0,1.52248334884644,0.0,1.0,1.0,1.51622176170349,1.02271699905396,0.0,0.0,0.0,0.0,0.0,0.196418553590775,0.0,0.0,0.0,0.0,1132.0,0.522165536880493,0.944173991680145,0.0,0.0,5.58496236801147,0.0,0.0,0.0,2.4911732673645,0.0,0.0,11.0,0.977939188480377,1.01781952381134,0.0,0.0,0.0,0.0,0.0,28.6468143463135,0.0,0.0,0.0,31.3209190368652,0.0,0.0,1693.7197265625,48.7558479309082,1.0,0.0,4.0,0.0,0.0,2133.458984375,0.0,0.0,54.306022644043,74.2200012207031,3328.45458984375,56.4026641845703,0.444444447755814,0.0,0.0,3513.75122070312,0.0,0.0,0.0,0.0,3183.3310546875,47.0,0.0,0.0,0.0,3.63587737083435,0.0,0.0,0.0,16.4219207763672,0.0,0.0,11.6858720779419,18.3096237182617,0.0,0.0,1.0,1.70031785964966,0.0,10.9136419296265,0.0,1.0,0.0,0.0,10.2500095367432,0.0,0.577658295631409,4.0,0.0,9.78564262390137,142.0,2.0,0.0,0.0,7.89913558959961,0.0,1.65968954563141,0.0,2.0,6.41362047195435,0.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.335099399089813,0.0,0.0,0.0,0.0,0.335171967744827,0.5,0.19245009124279,0.0,0.0,0.0,0.0,0.0,0.082793116569519,0.0,0.0,8.10000038146973,0.0,-0.00583294266834855,0.0,0.0,0.0,0.0,3.40828394889832,0.0,-0.0110231041908264,0.0,2.28571438789368,0.0,-0.00359321758151054,1.44868838787079,0.0,-0.0235103368759155,0.0,1.0,1.40419375896454,0.333333343267441,1.49826681613922,0.0,5.70700454711914,0.0,0.0,2.97706913948059,0.0,2.16996240615845,0.0,0.0,0.300785630941391,0.0,0.0,0.0,0.0,1.28942108154297,106.040000915527,0.0,0.0,2.0,0.0124225998297334,0.0,0.688795149326324,0.0,0.0,0.0277777779847383,0.0,0.464182257652283,0.0,0.043919637799263,88.0,0.0,0.191982254385948,0.0,2.0,0.0,0.0,0.0202860198915005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,120.0,0.0833333358168602,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.681429803371429,0.131445854902267,0.0,0.0,0.0,0.0,0.0,19.6216793060303,0.0,0.0,0.0,13.2248544692993,0.0,0.0,437.894836425781,18.6744976043701,0.0,0.0,4.0,0.0,0.0,476.984619140625,0.0,0.0,16.5642127990723,34.1399993896484,582.19140625,9.44629096984863,0.5,0.0,0.0,446.965545654297,0.0,0.0,0.0,0.0,198.562622070312,11.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,1.0,7.56047773361206,0.0,0.0,4.69837713241577,5.65685415267944,0.0,0.0,0.0,0.788675129413605,0.0,4.26396894454956,0.0,0.0,0.0,0.0,3.00332260131836,1.0,0.16666667163372,0.0,0.0,1.95252978801727,46.0,0.0,0.0,0.0,1.44913530349731,0.0,0.408175408840179,0.0,0.0,0.919957399368286,0.0
-InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,1.87801253795624,0.0,0.0,0.0,0.0,2.08670425415039,0.25,2.09917163848877,0.0,0.0,0.0,0.0,0.0,0.301696985960007,0.0,0.0,13.9591836929321,0.0,-0.235018447041512,0.0,0.0,0.0,0.0,5.78000020980835,0.0,0.134829267859459,2.0,2.49215793609619,0.0,-0.0747206136584282,3.46419262886047,0.0,0.0228452831506729,0.0,1.0,6.82648849487305,2.62074136734009,9.75944805145264,0.0,10.0623569488525,0.0,0.0,5.91300821304321,3.36358571052551,4.28967475891113,0.0,0.0,0.4915931224823,0.0,0.0,0.0279508493840694,0.0,3.18034100532532,747.039978027344,0.0,0.025000000372529,2.0,0.151062950491905,0.0,2.31329822540283,0.0,0.0,0.111510708928108,0.0242240689694881,1.50150609016418,0.0,0.0945532098412514,250.0,2.0,0.722434997558594,0.0,0.0,1.0,0.0,0.418590992689133,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,617.0,0.467015862464905,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.671094357967377,0.541706025600433,0.0,0.0,0.0,0.0,0.0,21.268913269043,0.0,0.0,0.0,22.3289241790771,0.0,0.0,1329.27807617188,33.017219543457,2.0,0.0,10.0,0.0,0.0,1602.69787597656,0.0,1.0,35.2110366821289,65.1800003051758,2346.9404296875,37.0965042114258,0.5,0.5,0.0,2416.79931640625,0.0,0.0,0.0,0.0,2171.73168945312,32.0,0.0,2.0,0.0,13.9952611923218,0.0,0.0,0.0,13.2946825027466,0.0,0.0,9.23201751708984,12.3981561660767,0.0,0.0,1.0,1.23125290870667,0.0,8.22828578948975,3.70107173919678,0.0,0.0680413842201233,0.0,7.10593748092651,0.0,0.566635370254517,0.0,0.0,6.46253728866577,102.0,0.0,0.116153903305531,0.0,5.09084510803223,0.0,1.21802508831024,0.0,0.0,2.90990948677063,0.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.897791862487793,0.0,0.0,2.0,0.0,1.00145995616913,0.0,1.00923633575439,0.0,0.0,0.0,0.0,0.0,0.030766174197197,0.0,0.0,8.59171581268311,0.0,-0.00985705945640802,0.0,0.0,0.0,0.0,3.3950617313385,0.0,-0.00288031622767448,0.0,1.5625,0.0,0.00240391958504915,1.94548285007477,0.0,-0.012502770870924,0.0,0.666666686534882,3.09814167022705,3.96540641784668,4.32624292373657,0.0,6.61880207061768,0.0,0.0,3.81538414955139,0.0,2.78960061073303,0.0,0.0,0.311004221439362,0.0,0.0,0.0,0.0,1.98952960968018,397.019989013672,0.200000002980232,0.0,2.0,0.0689458549022675,0.0,1.35858237743378,0.0,0.0,0.0481125228106976,0.0,0.871011316776276,0.0,0.0796118155121803,108.0,2.0,0.386894524097443,0.0,0.0,0.0,0.0,0.200391709804535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,176.0,0.136082768440247,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.71962559223175,0.310875236988068,0.0,0.0,0.0,0.0,0.0,12.7199764251709,0.0,0.0,0.0,13.3323707580566,0.0,0.0,763.947143554688,18.6647415161133,0.0,0.0,6.0,0.0,0.0,884.426574707031,0.0,0.0,18.9971122741699,52.0400009155273,1210.79284667969,12.9971113204956,0.400000005960464,0.0,0.0,1122.134765625,0.0,0.0,0.0,0.0,653.528442382812,18.0,0.0,0.0,0.0,6.12046384811401,0.0,0.0,0.0,8.55204200744629,0.0,0.0,5.7876935005188,11.106315612793,0.0,0.0,0.0,0.743570029735565,0.0,5.14408445358276,0.0,0.0,0.0,0.0,4.40559387207031,0.0,0.248005643486977,0.0,0.0,3.62037038803101,62.0,0.0,0.0,0.0,2.80134654045105,0.0,0.681285560131073,0.0,0.0,1.53337299823761,2.0
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.842595636844635,0.0,1.0,0.0,0.0,0.737662374973297,0.481411129236221,1.37520980834961,0.0,0.0,0.0,0.721124768257141,0.0,0.490651518106461,0.0,0.0,13.4320983886719,0.0,-0.26998382806778,0.0,0.0,0.0,0.0,6.25,0.0,-0.0687616541981697,1.0,3.48444437980652,0.0,0.266496360301971,2.32489705085754,0.0,-0.261955767869949,0.0,0.833333313465118,3.03617382049561,2.52506470680237,3.48097133636475,0.0,9.04774475097656,0.0,0.0,5.20305967330933,0.0,3.64736795425415,0.0,0.0,0.35037836432457,0.0,0.0,0.0,0.0,2.49326467514038,304.089996337891,0.0,0.113077633082867,4.0,0.0239986199885607,0.0,1.73439431190491,0.0,0.0,0.111281804740429,0.0,0.934232831001282,0.0,0.113859154284,292.0,0.0,0.554020643234253,0.0,2.0,0.0,0.0,0.299924612045288,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,578.0,0.287457466125488,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.474854648113251,0.0,0.0,0.0,4.0,0.0,27.6655807495117,0.0,0.0,0.0,24.6336917877197,0.0,0.0,940.749633789062,34.6294898986816,0.0,0.0,3.0,0.0,0.0,1084.03588867188,0.0,0.0,28.6263103485107,144.710006713867,1453.76782226562,28.0518188476562,0.454545468091965,1.65096366405487,0.0,1123.6640625,0.458566069602966,0.0,0.0,1.0,1042.0419921875,20.0,0.0,1.0,0.0,1.55034387111664,0.0,0.0,1.0,12.2507123947144,1.0,0.0,8.20270824432373,6.06319618225098,0.0,1.0,0.0,1.03745746612549,0.0,7.15861511230469,0.0,2.0,0.0,0.0,5.67093706130981,0.0,0.25,0.0,0.0,4.38314771652222,84.0,1.0,0.0,0.0,3.01582217216492,0.0,0.644113481044769,0.0,0.0,2.28707909584045,0.0
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,1.12242066860199,0.0,0.0,0.0,0.0,1.01459801197052,0.814325273036957,1.06531405448914,0.0,0.0,0.0,0.0,0.0,0.753251075744629,0.0,0.0,15.3900003433228,0.25,-0.441086739301682,0.0,0.0,0.0,7.0,7.13580226898193,0.0,-0.143017560243607,2.0,5.11999988555908,0.0,0.321773022413254,2.09341287612915,0.0,0.0094056436792016,0.0,1.0,3.94405841827393,1.19055080413818,4.2277512550354,0.0,10.4495258331299,0.0,0.0,6.06146907806396,0.0,4.61840295791626,0.0,0.0,0.586748540401459,0.0,0.0,0.0,0.0,2.9039888381958,954.080017089844,0.0,0.0,0.0,0.0,0.0,2.15783953666687,0.0,0.0,0.0500000007450581,0.0,1.25642240047455,0.0,0.0781284347176552,328.0,0.0,0.727217972278595,0.0,2.0,0.0,0.0,0.359160959720612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,808.0,0.136082768440247,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.751900434494019,0.368390560150146,0.0,0.0,0.0,1.0,0.0,23.5378284454346,0.0,0.0,0.0,22.9902210235596,0.0,0.0,983.791687011719,32.2040863037109,4.0,0.0,0.0,0.0,0.0,1103.51428222656,0.0,0.0,28.5945777893066,,1424.59582519531,25.8980331420898,0.5,0.100000001490116,0.0,1278.39721679688,0.872871577739716,0.0,0.0,0.0,1029.44421386719,24.0,0.0,2.0,0.0,7.38071346282959,0.0,0.0,0.0,13.8280630111694,0.0,0.0,9.02487754821777,7.64750289916992,0.0,0.0,4.0,1.56294882297516,2.0,8.4978551864624,0.0,6.0,0.0,0.0,5.77702951431274,0.0,0.0,0.0,0.0,5.39387178421021,94.0,0.0,0.0,0.0,3.32986688613892,0.0,0.796075522899628,0.0,0.0,2.39103484153748,0.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.557734251022339,0.0,0.0,0.0,0.0,0.544049918651581,0.0,0.818795144557953,0.0,0.0,2.0,0.142857149243355,0.0,0.29498416185379,0.0,0.0,12.0714282989502,0.0,-0.144952550530434,0.0,0.0,0.0,1.0,5.77777767181396,0.0,-0.0213297419250011,1.0,3.96000003814697,0.0,0.0125794867053628,1.60537827014923,0.0,-0.0158577356487513,0.0,0.800000011920929,2.43320798873901,2.40685200691223,2.93088245391846,0.0,8.31918334960938,0.0,0.0,4.39743566513062,0.0,2.81415867805481,0.0,0.0,0.316794484853745,0.0,0.0,0.0,0.0,1.58411419391632,602.039978027344,0.0,0.0,3.0,0.0196418557316065,0.0,1.07918167114258,0.0,0.25,0.0240562614053488,0.0,0.628866016864777,0.0,0.0344681032001972,182.0,0.0,0.280694365501404,0.0,0.0,0.0,0.0,0.139237225055695,0.0,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,328.0,0.0680413842201233,2.00593781471252,0.0,0.0,4.80735492706299,0.0,0.0,0.0,2.05947661399841,0.0,0.0,6.0,0.781320512294769,0.164266422390938,0.0,0.0,0.0,0.0,0.0,16.268913269043,0.0,0.0,0.0,15.4948320388794,0.0,0.0,703.625732421875,20.712760925293,1.0,0.0,3.0,0.0,0.0,769.311462402344,0.0,0.0,19.2144832611084,67.8399963378906,978.442321777344,16.8548202514648,0.444444447755814,0.0,0.0,908.439636230469,0.0,0.0,0.0,0.0,700.105895996094,17.0,0.0,1.0,0.0,2.33481526374817,0.0,0.0,0.0,10.5520420074463,0.0,0.0,6.63022899627686,7.18844223022461,0.0,0.0,1.0,1.01474142074585,0.0,5.83466577529907,0.0,3.0,0.0,0.0,3.91976571083069,0.0,0.117851130664349,1.0,0.0,3.25076985359192,64.0,0.0,0.0,0.0,2.28936100006104,0.0,0.435097366571426,0.0,0.0,1.36763274669647,1.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.306271016597748,0.0,0.0,0.0,0.0,0.298112750053406,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,0.0,0.0929873734712601,0.0,0.0,7.11111116409302,0.0,-0.0189520716667175,0.0,0.0,0.0,0.0,2.72222232818604,0.0,-0.0267242919653654,1.0,1.70414197444916,0.0,-0.000209629492019303,1.47827804088593,0.0,-0.0197017807513475,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,4.83396482467651,0.0,0.0,2.53899097442627,0.0,1.81825315952301,0.0,0.0,0.244108095765114,0.0,0.0,0.0,0.0,1.05158722400665,217.029998779297,0.25,0.0,3.0,0.0215165745466948,0.0,0.572996973991394,0.0,0.0,0.0240562614053488,0.0,0.32458508014679,0.0,0.0385360643267632,67.0,0.0,0.0909610167145729,0.0,0.0,0.0,0.0,0.00621129991486669,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.669731736183167,0.20412415266037,0.0,0.0,0.0,0.0,0.0,10.4944448471069,0.0,0.0,0.0,9.66446208953857,0.0,0.0,417.245635986328,13.3289251327515,0.0,0.0,3.0,0.0,0.0,452.955139160156,0.0,0.0,11.8823909759521,72.2699966430664,567.394409179688,5.02445030212402,0.400000005960464,0.0,0.0,430.126800537109,0.0,0.0,0.0,0.0,150.62841796875,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,0.0,0.0,0.0,2.86036610603333,0.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.342518478631973,0.0,0.0,0.504473328590393,2.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.418364018201828,0.0,0.0,0.0,0.0,0.357420712709427,0.0,0.668470025062561,0.0,0.0,0.0,0.447213590145111,0.0,0.358482718467712,0.0,0.0,6.69421482086182,0.0,-0.242228090763092,0.0,0.0,0.0,1.0,2.55999994277954,0.0,0.0846905708312988,1.0,1.24099719524384,0.0,-0.0559304244816303,1.29197371006012,0.0,0.0349875167012215,0.0,0.666666686534882,1.95425176620483,1.65096366405487,2.23966002464294,0.0,5.20286798477173,0.0,0.0,2.94723916053772,0.0,2.03756427764893,0.0,0.0,0.192386731505394,0.0,0.0,0.0,0.0,1.35615253448486,199.029998779297,0.0,0.0294627826660872,3.0,0.0138888889923692,0.0,0.885225236415863,0.0,0.0,0.0580769516527653,0.0,0.499630033969879,0.0,0.058547168970108,86.0,0.0,0.21403905749321,0.0,0.0,0.0,0.5,0.0907282754778862,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,108.0,0.234708055853844,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.73182600736618,0.330230087041855,0.0,0.0,0.0,0.0,0.0,12.3234071731567,0.0,0.0,0.0,12.6604595184326,0.0,0.0,427.274810791016,17.7670211791992,0.0,0.0,3.0,0.0,0.0,490.998901367188,0.0,0.0,12.9925518035889,38.689998626709,658.041564941406,7.77074480056763,0.400000005960464,0.0,0.0,461.595001220703,0.0,0.0,0.0,0.0,220.76725769043,11.0,0.0,0.0,0.0,2.44948983192444,0.0,0.0,0.0,6.97469139099121,0.0,0.0,4.86017322540283,6.89817905426025,0.0,0.0,0.0,0.622008442878723,0.0,4.36928701400757,0.0,0.0,0.0,0.0,3.55187177658081,0.0,0.0833333358168602,2.0,0.0,2.93724489212036,52.0,0.0,0.0,0.0,2.07214522361755,0.0,0.343271672725677,0.0,0.0,1.23621129989624,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.592117011547089,0.0,0.0,0.0,0.0,0.54393869638443,0.0,1.09054040908813,,0.0,0.0,0.0,0.0,0.304060280323029,0.0,0.0,8.59171581268311,0.0,-0.235097572207451,0.0,1.0,0.0,2.0,3.80622839927673,0.0,0.0804841443896294,0.0,1.85950410366058,0.0,0.0111519182100892,1.32770919799805,0.0,-0.0127060227096081,0.0,0.75,2.12406396865845,1.65096366405487,2.34669089317322,0.0,6.74721813201904,0.0,0.0,3.8936824798584,0.0,2.68041300773621,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,1.81702029705048,397.019989013672,0.0,0.0294627826660872,3.0,0.0138888889923692,0.0,1.23458707332611,0.0,0.0,0.0580769516527653,0.0,0.725934505462646,0.0,0.0647992268204689,140.0,1.0,0.385899424552917,0.0,0.0,0.0,0.5,0.20709490776062,,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,197.0,0.234708055853844,1.86186528205872,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.669432938098907,0.0,,6.0,0.78868567943573,0.310301214456558,0.0,0.0,0.0,1.0,0.0,13.5489377975464,0.0,,0.0,14.3283681869507,0.0,0.0,621.01220703125,19.1028366088867,0.0,0.0,3.0,0.0,0.0,700.18017578125,0.0,0.0,15.3283681869507,18.4599990844727,916.058227539062,10.9962759017944,0.428571432828903,0.0,,743.60791015625,0.0,0.0,0.0,0.0,491.456451416016,14.0,,0.0,0.0,5.57554531097412,0.0,0.0,0.0,8.38890552520752,0.0,0.0,5.89817810058594,8.83114051818848,0.0,0.0,1.0,0.537457466125488,0.0,4.91881608963013,0.0,0.0,0.0,0.0,4.09520864486694,0.0,0.0833333358168602,2.0,0.0,3.47019290924072,60.0,1.0,0.0,0.0,2.41545534133911,0.0,0.457979053258896,0.0,0.0,1.60457706451416,0.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.492851674556732,0.0,0.0,0.0,0.0,0.419251322746277,0.5,0.659777402877808,0.0,0.0,1.0,0.333333343267441,0.0,0.229153513908386,0.0,0.0,10.0833330154419,0.0,-0.0825120359659195,0.0,0.0,0.0,0.0,4.296875,0.0,-0.0231492687016726,0.0,2.49307489395142,0.0,0.0242553763091564,2.0572657585144,0.0,-0.0857987850904465,0.0,0.75,2.41016173362732,1.65096366405487,2.78176879882812,0.0,6.48135948181152,0.0,0.0,3.22783660888672,0.0,2.18336296081543,0.0,0.0,0.254062294960022,0.0,0.0,0.0,0.0,1.42410337924957,268.049987792969,0.0,0.0,3.0,0.0320644564926624,0.0,0.835311770439148,0.0,0.0,0.0240562614053488,0.0,0.449176132678986,0.25,0.0344681032001972,122.0,0.0,0.1983472853899,0.0,2.0,0.0,0.0,0.0748451724648476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,198.0,0.0680413842201233,0.825481832027435,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.965489387512207,0.0,0.0,6.0,0.729540884494781,0.155437618494034,0.0,0.0,0.0,0.0,0.0,15.0433835983276,0.0,0.0,0.0,14.1034860610962,0.0,0.0,509.045867919922,18.767578125,0.0,0.0,3.0,0.0,0.0,566.900573730469,0.0,0.0,19.2107582092285,69.3899993896484,733.18359375,13.519003868103,0.428571432828903,0.0,0.0,662.680236816406,0.0,0.0,0.0,0.0,380.175262451172,16.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.0,9.13782787322998,0.0,0.0,5.64706563949585,5.85380077362061,0.0,0.0,0.0,0.902368903160095,0.0,4.96276092529297,0.0,0.0,0.0,0.0,3.85470700263977,0.0,0.284517794847488,1.0,0.0,2.71250510215759,56.0,0.0,0.0,0.0,1.84423387050629,0.0,0.468979686498642,0.0,0.0,1.11081850528717,1.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.609116733074188,0.0,0.0,2.0,0.0,0.679712653160095,0.0,0.811929047107697,0.0,0.0,0.0,0.0,0.0,0.0153828430920839,0.0,0.0,7.63888883590698,0.0,-0.00503009604290128,0.0,0.0,0.0,0.0,3.1640625,0.0,-0.00247596204280853,0.0,1.60000002384186,0.0,-0.000175877154106274,1.29197371006012,0.0,-9.36767992243404e-06,0.0,1.0,1.95425176620483,1.65096366405487,2.71106457710266,0.0,6.11880207061768,0.0,0.0,3.60405921936035,0.0,2.60658812522888,0.0,0.0,0.262891709804535,0.0,0.0,0.0,0.0,1.773521900177,331.010009765625,0.0,0.0,1.0,0.0277777779847383,0.0,1.20779895782471,0.0,0.0,0.0518340393900871,0.0,0.829344630241394,0.0,0.0737416818737984,108.0,2.0,0.363746374845505,0.0,0.0,0.0,0.0,0.17153961956501,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,144.0,0.151374712586403,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.825667262077332,0.282117545604706,0.0,0.0,0.0,0.0,0.0,11.3599882125854,0.0,0.0,0.0,12.1661853790283,0.0,0.0,657.628723144531,16.3323707580566,0.0,0.0,7.0,0.0,0.0,748.883422851562,0.0,0.0,14.3323707580566,26.0200004577637,990.101684570312,8.33237075805664,0.5,0.0,0.0,836.441589355469,0.0,0.0,0.0,0.0,432.028717041016,14.0,0.0,0.0,0.0,8.78097438812256,0.0,0.0,0.0,7.68179845809937,0.0,0.0,5.36017322540283,10.6178750991821,0.0,0.0,0.0,0.622008442878723,0.0,4.72284078598022,0.0,0.0,0.0,0.0,3.80187177658081,0.0,0.0833333358168602,0.0,0.0,3.1080687046051,56.0,0.0,0.0,0.0,2.60960268974304,0.0,0.482122391462326,0.0,0.0,1.43704426288605,1.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.331264495849609,0.0,0.0,0.0,0.0,0.273924201726913,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.17878982424736,0.0,0.0,5.76000022888184,0.0,-0.0882934257388115,0.0,0.0,0.0,1.0,2.31952667236328,0.0,-0.00176034099422395,0.0,1.27999997138977,0.0,0.000579445681069046,0.70710676908493,0.0,7.68957906984724e-05,0.0,0.666666686534882,0.916666686534882,1.0,0.942809045314789,0.0,5.07945680618286,0.0,0.0,3.13198447227478,0.0,2.23265886306763,0.16666667163372,0.0,0.179558381438255,0.0,0.0833333358168602,0.0,0.0,1.3380241394043,252.009994506836,0.0,0.0,1.0,0.0277777779847383,0.0,0.860139191150665,0.0,0.0,0.087630569934845,0.0,0.491639584302902,0.0,0.0826685503125191,79.0,1.0,0.172737121582031,0.288675129413605,0.0,0.0,0.0,0.0783464834094048,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,87.0,0.268728733062744,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.870695114135742,0.294627815485001,0.0,0.0,0.0,1.0,0.0,9.77446937561035,0.0,0.0,0.0,10.6641836166382,0.0,0.0,410.767578125,10.3320922851562,0.0,0.0,5.0,0.0,0.0,464.388854980469,0.0,0.0,9.66418361663818,12.5299997329712,490.266815185547,5.66418409347534,0.400000005960464,0.0,0.0,399.434936523438,0.0,0.0,0.0,0.0,189.687911987305,9.0,0.0,0.0,0.0,6.94562911987305,0.0,0.0,0.0,6.10444784164429,0.0,0.0,4.46632671356201,6.08555364608765,0.0,0.0,0.0,0.333333343267441,0.0,3.73552012443542,0.0,1.0,0.0,0.0,2.64982986450195,0.0,0.0833333358168602,1.0,0.0,2.07697582244873,46.0,0.0,0.0,0.0,1.44570577144623,0.0,0.314661234617233,0.0,1.0,0.589255630970001,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,0.0,0.0,3.0,0.0,-0.0280794370919466,0.0,1.0,0.0,0.0,2.0,0.0,-0.00705485558137298,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.66242146492004,0.0,0.0,0.626466155052185,0.0,0.154303357005119,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.554946601390839,0.0,0.0,0.0,0.0,0.0,0.0,4.50204420089722,0.0,0.0,0.0,2.58178520202637,0.0,0.0,36.8776245117188,1.58178508281708,0.0,0.0,0.0,0.0,0.0,25.1212348937988,0.0,0.0,0.0,0.0,10.5563592910767,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,2.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.04190325737,0.0,,0.0,0.0,4.01235008239746,0.0,0.768928706645966,,,7.0,0.0,,0.0542099289596081,,,14.0625,0.0,-0.022729180753231,0.0,0.0,,0.0,4.34911251068115,,0.00218277052044868,1.0,3.25,0.0,-0.00586500903591514,4.23766851425171,,0.00385320861823857,,0.5,6.63111352920532,3.53277564048767,9.66980648040771,0.0,11.6019144058228,,,5.8783073425293,3.88393425941467,6.70864915847778,0.0,,2.86690592765808,,0.0,0.5,,2.8702826499939,1360.01000976562,0.0,0.0,4.0,0.465287566184998,0.0,1.92223536968231,,0.0,0.020833333954215,0.144337564706802,1.46375644207001,0.0,0.050983615219593,154.0,3.0,0.662971496582031,0.0,0.0,0.0,0.0,0.305070132017136,,0.0,5.04674816131592,,0.0,0.0,,2.0,,0.0,392.0,0.0555555559694767,3.97268962860107,,0.0,5.0,0.0,,,9.26410293579102,0.0,,3.0,0.968703031539917,0.16666667163372,5.76183605194092,,0.0,0.0,0.0,16.7744693756104,0.25,,,16.3320922851562,,0.0,1162.05151367188,26.6641845703125,0.0,0.0,2.0,,,1343.06982421875,0.0,2.0,26.3283672332764,20.2299995422363,1959.61437988281,27.3246440887451,0.333333343267441,0.0,,1870.52038574219,0.0,,,0.0,1646.66882324219,25.0,,0.0,,0.5,,0.0,0.0,12.723614692688,0.0,0.0,7.03171062469482,5.11154460906982,,0.0,0.0,3.44887828826904,0.0,8.38072967529297,1.41421353816986,7.0,0.577350258827209,,4.80670404434204,,0.843189537525177,0.0,,3.95738744735718,84.0,0.0,0.235702261328697,0.0,3.03390645980835,,2.54504346847534,0.0,0.0,1.39334714412689,0.0
-InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,3.74004077911377,0.0,0.0,2.0,0.0,5.36875486373901,0.142857149243355,6.62304544448853,0.0,0.0,0.0,0.0,0.0,0.261925518512726,0.0,0.0,16.9094696044922,0.0,-0.0587289072573185,0.0,0.0,0.0,0.0,6.25,0.0,-0.0845136046409607,0.0,2.29362869262695,0.0,0.00877221021801233,5.4715256690979,0.0,0.0161082707345486,0.0,0.833333313465118,10.4888219833374,25.6713905334473,17.8303298950195,0.0,13.8994007110596,0.0,0.0,8.87833309173584,0.0,7.15392780303955,0.0,0.0,0.864859580993652,0.0,0.0,0.0,0.0,5.9295802116394,1375.02001953125,0.0,0.0,2.0,0.252060204744339,0.0,4.77788686752319,0.0,0.0,0.141901090741158,0.0,3.78488421440125,0.0,0.263590276241302,500.0,8.0,2.50413107872009,0.0,2.0,2.0,0.0,1.79771137237549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1377.0,0.351851850748062,0.0,0.0,0.0,5.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.812507212162018,0.775404095649719,0.0,0.0,0.0,0.0,0.0,27.5489387512207,0.0,0.0,0.0,31.6641845703125,0.0,0.0,2527.49169921875,49.328369140625,4.0,0.0,4.0,0.0,0.0,3216.98950195312,0.0,0.0,60.6567344665527,34.1399993896484,5078.75244140625,59.3209190368652,0.454545468091965,0.0,0.0,5863.98095703125,0.0,0.0,0.0,0.0,5287.232421875,58.0,0.0,0.0,0.0,15.2157716751099,0.0,0.0,0.0,17.4134845733643,0.0,0.0,12.7540197372437,39.3146438598633,0.0,0.0,0.0,1.69578456878662,0.0,11.9073858261108,0.0,0.0,0.0,0.0,11.6396503448486,0.0,0.754972636699677,0.0,0.0,10.9224720001221,158.0,8.0,0.0,0.0,10.1002359390259,0.0,2.29503870010376,0.0,2.0,7.91218423843384,0.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.402236461639404,0.0,0.0,0.0,0.0,0.249767690896988,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0831926763057709,0.0,0.0,9.0,0.0,-0.0340108722448349,0.0,0.0,0.0,5.0,6.125,0.0,-0.00637883879244328,1.0,4.5,0.0,-0.00116552773397416,0.55258584022522,0.0,-4.08006890211254e-05,0.0,1.0,0.594861328601837,0.0,0.306186228990555,0.0,6.56009769439697,0.0,0.0,3.95518612861633,0.0,2.59907650947571,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,1.8014749288559,604.010009765625,0.0,0.0,0.0,0.0,0.0,0.917309939861298,0.0,0.0,0.0,0.0,0.497562438249588,0.0,0.0,74.0,0.0,0.208887293934822,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,104.0,0.0,3.60465431213379,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.746533513069153,0.0,0.0,0.0,0.0,4.0,0.0,9.77446937561035,0.0,0.0,0.0,8.33209228515625,0.0,0.0,391.716217041016,8.33209228515625,0.0,0.0,0.0,0.0,0.0,381.131378173828,0.0,0.0,8.66418361663818,20.2299995422363,380.83154296875,6.66418409347534,0.5,0.0,0.0,334.722686767578,0.0,0.0,0.0,0.0,226.124649047852,8.0,0.0,0.0,0.0,4.61053943634033,0.0,0.0,0.0,7.11288404464722,0.0,0.0,4.34606504440308,3.49413561820984,0.0,0.0,0.0,0.20412415266037,0.0,2.8247504234314,0.0,3.0,0.0,0.0,2.12062644958496,0.0,0.0,0.0,0.0,1.18972265720367,32.0,0.0,0.0,0.0,0.577350258827209,0.0,0.439748793840408,0.0,1.0,0.288675129413605,0.0
-InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,2.19773721694946,0.0,0.0,0.0,0.0,2.86741495132446,0.0,2.60329508781433,0.0,0.0,2.0,0.0,0.0,0.372330754995346,0.0,0.0,14.9173555374146,0.0,-0.134614482522011,0.0,0.0,0.0,2.0,6.40582704544067,0.0,-0.237602576613426,1.0,2.97890758514404,0.0,0.313766151666641,3.07113313674927,0.0,-0.166544139385223,0.0,1.0,5.35698843002319,7.18623638153076,8.27023887634277,0.0,11.8218698501587,0.0,0.0,7.08599138259888,0.0,5.25204038619995,0.0,0.0,0.637149393558502,0.0,0.0,0.0,0.0,3.92032742500305,1384.05004882812,0.0,0.0430331490933895,1.0,0.12681370973587,0.0,2.98904967308044,0.0,0.0,0.146298781037331,0.0,2.18924808502197,0.0,0.186105743050575,276.0,1.0,1.25271391868591,0.0,0.0,0.0,0.0,0.684713006019592,0.0,0.0,0.200000002980232,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,721.0,0.337101519107819,2.53990054130554,0.0,0.0,5.32192802429199,0.0,0.0,0.0,3.48638963699341,0.0,0.0,6.0,0.729826927185059,0.464726060628891,0.0,0.0,0.0,3.0,0.0,22.2144203186035,0.0,0.0,0.0,23.8553771972656,0.0,0.0,1481.31555175781,34.2121505737305,2.0,0.0,5.0,0.0,0.0,1768.42504882812,0.0,0.0,38.8211784362793,62.7700004577637,2545.02294921875,36.3504867553711,0.5,0.908560276031494,0.0,2806.00244140625,1.44224953651428,0.0,0.0,1.0,2423.27490234375,35.0,0.0,2.0,0.0,6.98670530319214,0.0,0.0,0.0,14.1125192642212,0.0,0.0,9.70270824432373,12.2722549438477,0.0,0.0,1.0,1.24098742008209,1.0,8.60268783569336,0.0,4.0,0.0,0.0,7.38558292388916,0.0,0.310543835163116,0.0,0.0,6.39795684814453,106.0,0.0,0.0,0.0,5.51894855499268,0.0,1.41859936714172,0.0,3.0,3.77314305305481,0.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,4.0197319984436,0.0,0.0,4.0,0.0,4.76975393295288,4.14433002471924,5.7568564414978,0.0,0.0,0.0,0.0,0.0,0.765377283096313,0.0,0.0,33.3657836914062,0.0,-0.25816535949707,0.0,0.0,0.0,1.0,13.7786178588867,0.0,-0.0866265818476677,5.0,7.37240076065063,0.0,-0.072742260992527,8.66532325744629,0.0,0.0328629799187183,0.0,1.0,14.0799560546875,17.2200527191162,20.1104774475098,0.0,22.1047954559326,0.0,0.0,13.5235013961792,0.0,10.4279823303223,0.0,2.0,1.59280776977539,0.0,0.0,0.0646305605769157,0.0,7.30266427993774,2634.14990234375,0.0,0.0,9.0,0.346569418907166,0.0,5.10788440704346,0.0,0.0,0.115264415740967,0.0186572354286909,3.46980285644531,0.0,0.203464180231094,1284.0,5.0,1.96815633773804,0.0,4.0,0.0,0.0,1.11830723285675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6510.0,0.32313871383667,0.0,0.0,0.0,6.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.871972858905792,0.670654773712158,0.0,0.0,0.0,0.0,0.0,62.6656799316406,0.0,0.0,0.0,67.0589599609375,0.0,0.0,3285.08374023438,85.9731903076172,0.0,0.0,13.0,0.0,0.0,3927.7880859375,0.0,0.0,97.9801940917969,235.630004882812,5774.7705078125,99.2177658081055,0.5,2.06597971916199,0.0,6160.71826171875,0.0,0.0,0.0,0.0,5528.416015625,77.0,0.0,4.0,0.0,14.1607027053833,0.0,0.0,0.0,30.2334747314453,0.0,0.0,19.8962154388428,33.4767951965332,0.0,0.0,0.0,4.69973373413086,0.0,19.5451278686523,0.0,1.0,0.577350258827209,0.0,15.6627817153931,0.0,1.40011060237885,0.0,0.0,13.3328876495361,230.0,0.0,0.235702261328697,0.0,10.8570470809937,0.0,3.01424336433411,0.0,0.0,7.96938610076904,0.0
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.359042286872864,0.0,0.0,0.0,0.0,0.391287118196487,0.0,1.19570577144623,,0.0,0.0,0.0,0.0,0.666455984115601,0.0,0.0,11.1111106872559,0.0,-0.286281794309616,0.0,0.0,0.0,4.0,5.10416650772095,0.0,-0.177387833595276,0.0,3.76923084259033,0.0,0.11322183907032,1.10172760486603,0.0,0.119487747550011,0.0,1.0,1.40824830532074,1.53261888027191,1.83155286312103,0.0,8.92552185058594,0.0,0.0,5.48871374130249,0.0,4.00755071640015,0.333333343267441,0.0,0.371785014867783,0.0,0.235702261328697,0.0,0.0,2.14869022369385,784.039978027344,0.0,0.0,2.0,0.0,0.0,1.22457730770111,0.0,0.0,0.0758903026580811,0.0,0.797466158866882,0.0,0.0782360136508942,280.0,0.0,0.427195847034454,0.577350258827209,0.0,0.0,1.17598414421082,0.23789669573307,,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,509.0,0.25,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,,6.0,0.988411009311676,0.353553384542465,0.0,0.0,0.0,2.0,0.0,19.0978755950928,0.0,,0.0,20.6567363739014,0.0,0.0,714.406616210938,20.6567363739014,0.0,0.0,4.0,0.0,0.0,814.649597167969,0.0,0.0,20.5414905548096,43.5200004577637,889.694152832031,17.1028366088867,0.5,0.0,,830.741027832031,0.0,0.0,0.0,0.0,705.812133789062,17.0,0.0,0.0,0.0,7.43807697296143,0.0,0.0,0.0,10.7946825027466,0.0,0.0,7.89897966384888,10.8086843490601,0.0,0.0,0.0,0.816496610641479,0.0,6.94010877609253,0.0,4.0,0.0,0.0,4.67423439025879,0.0,0.0,4.0,0.0,3.44684481620789,84.0,0.0,0.0,0.0,2.67354035377502,0.0,0.33905890583992,0.0,2.0,1.79911375045776,0.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0430331490933895,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.191675037145615,0.0,0.0,6.0,0.0,-0.126619562506676,0.0,0.0,0.0,1.0,3.20000004768372,0.0,0.0494062379002571,0.0,3.0,0.0,-0.0129287652671337,0.577350258827209,0.0,-0.00569543149322271,0.0,1.0,0.288675129413605,0.0,0.0,0.0,3.7172691822052,0.0,0.0,1.77543461322784,0.0,0.935856580734253,0.0,0.0,0.105409257113934,0.0,0.0,0.0,0.0,0.500542044639587,139.029998779297,0.0,0.0,0.0,0.0,0.0,0.0745356008410454,0.0,0.0,0.0,0.0,0.0,1.0,0.0,29.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,1.15470051765442,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.491822421550751,0.0,0.0,0.0,0.0,0.0,0.0,7.49444532394409,0.0,0.0,0.0,6.02445030212402,0.0,0.0,172.325439453125,6.05202198028564,0.0,0.0,0.0,0.0,0.0,158.43928527832,0.0,0.0,5.0517430305481,46.3300018310547,145.985885620117,1.33209192752838,0.5,0.0,0.0,90.6749114990234,0.0,0.0,0.0,0.0,17.6913776397705,4.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.99156379699707,0.0,0.0,2.80806040763855,0.0,0.0,0.0,0.0,0.288675129413605,1.0,1.92166829109192,0.0,2.0,0.0,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,20.0,1.0,0.0,0.0,0.0,0.0,0.148442402482033,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,2.94812321662903,0.0,0.0,2.0,0.0,3.5958423614502,1.30139529705048,2.3995349407196,0.0,0.0,1.0,0.0,0.0,0.327840328216553,0.0,0.0,15.3900003433228,0.0,-0.119722232222557,0.0,0.0,0.0,1.0,5.41311120986938,0.0,-0.0148145323619246,0.0,3.02958583831787,0.0,-0.00402208371087909,4.78191518783569,0.0,0.0249638855457306,0.0,1.0,7.21552610397339,3.96540641784668,9.8835391998291,0.0,11.1157712936401,0.0,0.0,7.34200096130371,0.0,6.17821025848389,0.0,2.0,1.17948949337006,0.0,0.0,0.0928137898445129,0.0,4.41410636901855,747.070007324219,0.0,0.0,2.0,0.266069859266281,0.0,2.95358514785767,0.0,0.0,0.0486111119389534,0.0267930347472429,2.08060169219971,0.0,0.0879636183381081,240.0,2.0,1.38348722457886,0.0,4.0,0.0,0.0,0.927955090999603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,630.0,0.138888895511627,1.64560854434967,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.918299555778503,0.0,0.0,8.0,0.865915715694427,0.230348020792007,0.0,0.0,0.0,0.0,0.0,34.7133712768555,0.0,0.0,0.0,37.3484191894531,0.0,0.0,1779.25756835938,44.1635322570801,0.0,0.0,6.0,0.0,0.0,2105.9287109375,0.0,0.0,46.6720008850098,111.059997558594,3148.51123046875,46.502368927002,0.5,0.0,0.0,3249.5712890625,0.0,0.0,0.0,0.0,2841.99560546875,33.0,0.0,0.0,0.0,7.25204372406006,0.0,0.0,0.0,14.2591485977173,0.0,0.0,8.77100372314453,12.1917543411255,0.0,0.0,0.0,2.9243700504303,0.0,9.11066246032715,0.0,2.0,0.492799282073975,0.0,6.72455835342407,0.0,0.789851784706116,0.0,0.0,5.2823429107666,102.0,0.0,0.201184466481209,0.0,4.24597978591919,0.0,2.22471976280212,0.0,0.0,2.91572117805481,1.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,3.64608716964722,0.0,0.0,0.0,0.0,4.33341360092163,0.0,1.95164883136749,0.0,0.0,0.0,0.0,0.0,0.181655734777451,0.0,0.0,15.3900003433228,0.0,-0.0869998782873154,0.0,0.0,0.0,0.0,6.18549346923828,0.0,-0.0154476864263415,0.0,3.98615908622742,0.0,0.012772997841239,3.20785856246948,0.0,0.0449863858520985,0.0,1.0,5.42788887023926,3.34162521362305,7.53105354309082,0.0,13.3656196594238,0.0,0.0,7.34349346160889,1.99053585529327,7.31953859329224,0.0,0.0,2.48497605323792,0.0,0.0,0.420848786830902,0.0,3.8926100730896,499.049987792969,0.0,0.0,4.0,0.326477825641632,0.0,2.88878059387207,0.0,0.0,0.0555555559694767,0.105212196707726,1.95020616054535,0.0,0.095069095492363,290.0,2.0,1.02205514907837,0.0,0.0,1.0,0.0,0.878574252128601,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,678.0,0.16666667163372,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.674894511699677,0.262891709804535,0.0,0.0,0.0,0.0,0.0,57.5637664794922,0.0,0.0,0.0,29.7586860656738,0.0,0.0,1673.93530273438,65.800422668457,0.0,0.0,8.0,0.0,0.0,1946.03723144531,0.0,1.0,47.5173721313477,0.0,2693.67822265625,55.3243217468262,0.5,0.0,0.0,2666.55395507812,0.0,0.0,0.0,0.0,2458.00244140625,28.0,0.0,0.0,0.0,8.69190216064453,0.0,0.0,0.0,14.0436058044434,0.0,0.0,8.8760290145874,15.6241292953491,0.0,0.0,0.0,2.37293410301208,0.0,8.93171310424805,2.30940103530884,1.0,0.288675129413605,0.0,6.13676261901855,5.0,0.38490018248558,0.0,0.0,5.08907318115234,98.0,0.0,0.0962250456213951,0.0,4.08747339248657,0.0,2.37673115730286,0.0,1.0,2.3177433013916,0.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0571735762059689,0.0,0.0,4.0,0.0,-0.0317894145846367,0.0,1.0,0.0,0.0,1.33333337306976,0.0,0.00320262531749904,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.47489356994629,0.0,0.0,1.48744678497314,0.0,1.44464087486267,0.0,0.0,0.454568654298782,0.0,0.0,0.0,0.0,0.0,13.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.725713610649109,0.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,6.90347480773926,0.0,0.0,162.377029418945,14.6162281036377,1.0,0.0,0.0,0.0,0.0,136.303680419922,0.0,0.0,0.0,0.0,101.137573242188,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,2.0,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.5552698969841,0.0,0.0,0.0,0.0,0.69042432308197,0.0,0.0680413842201233,0.0,0.0,1.0,0.0,0.0,0.0420913361012936,0.0,0.0,7.11111116409302,0.0,-0.0126595860347152,0.0,0.0,0.0,0.0,2.72222232818604,0.0,-0.000765896809753031,0.0,1.70414197444916,0.0,-0.0187067035585642,1.47827804088593,0.0,0.0152538828551769,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,5.94329452514648,0.0,0.0,3.09365582466125,0.0,2.43734574317932,0.0,0.0,0.416653126478195,0.0,0.0,0.0,0.0,1.47638130187988,217.020004272461,0.0,0.0,3.0,0.0481125228106976,0.0,0.791878700256348,0.0,0.0,0.0240562614053488,0.0,0.556764721870422,0.0,0.0652223899960518,67.0,1.0,0.157722011208534,0.0,0.0,0.0,0.0,0.0138888889923692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,1.14471423625946,0.0,0.0,4.16992521286011,0.0,0.0,0.0,1.5,0.0,0.0,5.0,0.629954278469086,0.20412415266037,0.0,0.0,0.0,0.0,0.0,17.0727424621582,0.0,0.0,0.0,11.1179227828979,0.0,0.0,508.080657958984,16.2358455657959,0.0,0.0,3.0,0.0,0.0,550.556274414062,0.0,0.0,14.4020309448242,26.0200004577637,689.138488769531,8.56019496917725,0.400000005960464,0.0,0.0,527.331237792969,0.0,0.0,0.0,0.0,186.023178100586,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,1.0,0.0,0.0,2.86036610603333,1.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.626712560653687,0.0,0.0,0.504473328590393,1.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,1.74711382389069,0.0,0.0,0.0,0.0,2.00142669677734,0.0909090936183929,1.64876699447632,0.0,0.0,2.0,0.0,0.0,0.112795472145081,0.0,0.0,16.3718814849854,0.0,-0.0354328788816929,0.0,0.0,0.0,2.0,7.85204076766968,0.0,-0.0208534728735685,2.0,4.25,0.0,-0.00503200432285666,2.7227041721344,0.0,-0.00484115490689874,0.0,0.833333313465118,4.2030177116394,5.00828838348389,5.70888519287109,0.0,11.9274425506592,0.0,0.0,6.96126842498779,0.0,4.75796175003052,0.0,0.0,0.492514550685883,0.0,0.0,0.0,0.0,3.50291633605957,1301.02001953125,0.0,0.0,4.0,0.090175561606884,0.0,2.50871586799622,0.0,0.0,0.0555555559694767,0.0,1.6406888961792,0.0,0.0526229776442051,340.0,4.0,0.743891835212708,0.0,0.0,0.0,0.0,0.425686538219452,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,814.0,0.16666667163372,4.84388399124146,0.0,0.0,5.32192802429199,0.0,0.0,0.0,3.15561699867249,0.0,0.0,10.0,0.878959596157074,0.262891709804535,0.0,0.0,0.0,2.0,0.0,21.5489387512207,0.0,0.0,0.0,21.6641845703125,0.0,0.0,1395.02160644531,29.3283672332764,2.0,0.0,8.0,0.0,0.0,1598.05151367188,0.0,0.0,31.3283672332764,40.4599990844727,2143.703125,28.6641845703125,0.454545468091965,0.0,0.0,2271.841796875,0.0,0.0,0.0,0.0,2004.98266601562,30.0,0.0,0.0,0.0,12.1977014541626,0.0,0.0,0.0,14.5351696014404,0.0,0.0,9.65139675140381,21.1690063476562,0.0,0.0,0.0,1.18284916877747,0.0,8.18410968780518,0.0,2.0,0.0,0.0,6.82477712631226,0.0,0.191638320684433,0.0,0.0,5.39936637878418,98.0,0.0,0.0,0.0,4.36243915557861,0.0,1.16005635261536,0.0,0.0,2.51379179954529,0.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.255742847919464,0.0,0.0,0.0,0.0,0.218446180224419,0.0,0.348461717367172,0.0,0.0,0.0,0.0,0.0,0.0290365051478148,0.0,0.0,8.10000038146973,0.0,-0.00605560187250376,0.0,0.0,0.0,2.0,4.76033067703247,0.0,-0.010377530939877,0.0,3.11111116409302,0.0,0.000362507096724585,0.433012694120407,0.0,0.0012943281326443,0.0,0.75,0.61237245798111,0.0,0.679412364959717,0.0,5.87831497192383,0.0,0.0,3.40646553039551,0.0,2.18972277641296,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1.40083742141724,394.019989013672,0.0,0.0,1.0,0.0,0.0,0.86118358373642,0.0,1.0,0.0320750139653683,0.0,0.533909201622009,0.0,0.0226804614067078,107.0,1.0,0.197141528129578,0.0,0.0,0.0,0.0,0.087630569934845,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,133.0,0.102062076330185,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.73253071308136,0.0721687823534012,0.0,0.0,0.0,1.0,0.0,10.7199764251709,0.0,0.0,0.0,10.5261735916138,0.0,0.0,487.872589111328,11.3323707580566,0.0,0.0,5.0,0.0,0.0,509.635894775391,0.0,0.0,9.33237075805664,38.0499992370605,571.114074707031,6.4985556602478,0.428571432828903,0.0,0.0,456.548217773438,0.0,0.0,0.0,1.0,276.974090576172,9.0,0.0,0.0,0.0,9.56307411193848,0.0,0.0,0.0,7.23420429229736,0.0,0.0,4.93185186386108,4.44554471969604,0.0,0.0,0.0,0.20412415266037,0.0,3.64626431465149,0.0,1.0,0.0,0.0,2.69067072868347,0.0,0.0,0.0,0.0,1.96861410140991,42.0,0.0,0.0,0.0,1.51341998577118,0.0,0.219416096806526,0.0,0.0,0.637136876583099,1.0
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.38907468318939,0.0,0.0,2.0,0.0,1.59772276878357,0.0,2.08540463447571,0.0,0.0,1.0,0.0,0.0,0.212104231119156,0.0,0.0,10.1730108261108,0.0,-0.165794491767883,0.0,0.0,0.0,0.0,3.78559994697571,0.0,0.0952870771288872,0.0,1.55555558204651,0.0,-0.0541943870484829,2.9106605052948,0.0,0.0285146664828062,0.0,0.75,4.71656513214111,5.29611921310425,6.74198770523071,0.0,8.28117847442627,0.0,0.0,4.74225807189941,0.0,3.56240057945251,0.0,0.0,0.431473314762115,0.0,0.0,0.0,0.0,2.7032482624054,519.039978027344,0.0,0.0279508493840694,2.0,0.113039240241051,0.0,1.87449431419373,0.0,0.577350258827209,0.114389039576054,0.0,1.25759768486023,0.5,0.155846387147903,182.0,1.0,0.696886301040649,0.0,0.0,0.0,0.0,0.403339833021164,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,324.0,0.39694020152092,1.04397451877594,0.0,0.0,4.90689039230347,0.0,0.0,0.0,1.67081260681152,0.0,0.0,7.0,0.793193876743317,0.666987478733063,0.0,0.0,0.0,0.0,0.0,16.4399528503418,0.0,0.0,0.0,18.3294811248779,0.0,0.0,1030.96740722656,27.2432613372803,1.0,0.0,5.0,0.0,0.0,1246.34375,1.0,0.0,26.9942226409912,52.0099983215332,1836.91455078125,19.5232849121094,0.428571432828903,0.25,0.0,1711.94055175781,0.63245552778244,0.0,0.0,1.0,1171.33422851562,25.0,0.0,0.0,0.0,4.20685720443726,0.0,0.0,0.0,10.4138488769531,1.0,0.0,7.2708568572998,9.65257549285889,0.0,0.0,1.0,1.00306725502014,1.0,6.68555355072021,0.0,0.0,0.0,0.0,6.15541410446167,0.0,0.393802672624588,0.0,0.0,5.16485643386841,84.0,0.0,0.0,0.0,4.26659250259399,0.0,1.03717517852783,0.0,0.0,2.91870903968811,0.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.269426554441452,0.0,0.0,5.0,0.0,-0.207490846514702,0.0,0.0,0.0,0.0,1.0,0.0,0.0727775692939758,2.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.5780336856842,0.0,0.0,1.48355901241302,0.0,0.951187908649445,0.0,1.0,0.270859599113464,0.0,0.0,0.0289036650210619,0.0,0.0,16.0499992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,14.2256288528442,0.0,0.0,0.0,14.2255973815918,0.0,0.0,148.317184448242,10.6468143463135,0.0,0.0,0.0,0.0,0.0,129.13410949707,0.0,0.0,0.0,82.9800033569336,165.526519775391,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0743570029735565,0.0,0.0,0.0,0.0,0.0525783412158489,0.0,0.246399641036987,0.0,0.0,2.0,0.0,0.0,0.242558270692825,0.0,0.0,10.0,0.0,-0.122599929571152,0.0,0.0,0.0,3.0,7.11111116409302,0.0,-0.0325556173920631,0.0,7.0,0.0,0.0491257235407829,0.492799282073975,0.0,-0.00329730147495866,0.0,1.0,0.348461717367172,0.0,0.246399641036987,0.0,6.57869625091553,0.0,0.0,3.51466870307922,0.0,2.11935091018677,0.0,0.0,0.115470051765442,0.0,0.0,0.0,0.0,1.10311305522919,439.029998779297,0.0,0.0,0.0,0.0,0.0,0.509152948856354,0.0,0.0,0.0,0.0,0.242425292730331,0.0,0.0,109.0,0.0,0.118828162550926,0.0,1.0,0.0,0.0,0.0740175619721413,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,153.0,0.0,3.10267162322998,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.738127768039703,0.0,0.0,0.0,0.0,3.0,0.0,11.4944448471069,0.0,0.0,0.0,10.1906356811523,0.0,0.0,382.152954101562,10.218207359314,0.0,0.0,0.0,0.0,0.0,367.139739990234,0.0,0.0,9.21792888641357,32.6699981689453,355.513732910156,6.66446256637573,0.5,0.0,0.0,298.146514892578,1.0,0.0,0.0,0.0,230.623107910156,8.0,0.0,1.0,0.0,4.32963848114014,0.0,0.0,0.0,7.81999111175537,0.0,0.0,4.80806064605713,0.0,0.0,0.0,1.0,0.288675129413605,1.0,3.3627552986145,0.0,1.0,0.0,0.0,2.24740028381348,0.0,0.0,0.0,0.0,1.12370014190674,36.0,2.0,0.0,0.0,0.669575989246368,0.0,0.113807119429111,0.0,0.0,0.378354996442795,0.0
-InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,1.58059680461884,0.0,0.0,0.0,0.0,1.68951714038849,0.899644255638123,1.54762482643127,0.0,0.0,5.0,0.0,0.0,0.726246118545532,0.0,0.0,30.0,0.0,-0.387932687997818,0.0,0.0,0.0,5.0,16.6077423095703,0.0,-0.092738039791584,3.0,15.462381362915,0.0,0.364743918180466,3.35486268997192,0.0,-0.344404190778732,0.0,0.875,4.51628255844116,8.15471458435059,6.50682544708252,0.0,18.6685161590576,0.0,0.0,10.2554941177368,0.0,8.12771415710449,0.0,0.0,1.39211881160736,0.0,0.0,0.0,0.0,4.06349086761475,3619.10009765625,0.5,0.0,0.0,0.036514837294817,0.0,2.74918270111084,0.0,1.22481966018677,0.0,0.0,1.65589141845703,0.0,0.0,672.0,0.0,0.878608703613281,0.0,1.0,2.0,0.0,0.492544233798981,0.0,0.0,1.62786448001862,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2789.0,0.0,4.24137115478516,0.0,0.0,5.90689039230347,0.0,0.0,0.0,8.94262599945068,0.0,0.0,0.0,0.829597771167755,0.0,0.0,0.0,0.0,7.0,0.0,35.2578048706055,0.0,0.0,0.0,31.9902210235596,0.0,0.0,1708.99597167969,42.730583190918,4.0,0.0,0.0,0.0,0.0,1846.70373535156,1.0,0.0,42.7024078369141,176.740005493164,2276.33081054688,49.3116989135742,0.466666668653488,1.11903464794159,0.0,2371.685546875,0.0,0.0,0.0,1.0,2587.0791015625,37.0,0.0,3.0,0.0,3.67538690567017,0.0,0.0,0.0,23.267219543457,0.0,0.0,13.9545040130615,12.0357456207275,0.0,0.0,4.0,2.64185523986816,0.0,12.7873563766479,0.0,6.0,0.0,0.0,7.53278732299805,0.0,0.235702261328697,0.0,0.0,5.80064392089844,132.0,1.0,0.0,0.0,4.48357772827148,0.0,1.31039571762085,0.0,5.0,2.48678255081177,1.0
-InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,2.2754955291748,0.0,0.0,0.0,0.0,2.61753058433533,0.0,1.73965048789978,0.0,0.0,0.0,0.0,0.0,0.148104220628738,0.0,0.0,14.4099721908569,0.0,-0.0611044876277447,0.0,0.0,0.0,0.0,6.43787002563477,0.0,-0.0235431902110577,0.0,3.75,0.0,0.010689465329051,2.59419345855713,0.0,0.0376931950449944,0.0,1.0,4.01762342453003,5.31369256973267,5.39508724212646,0.0,12.3090763092041,0.0,0.0,6.99661874771118,0.0,5.95188140869141,0.0,0.0,1.08231937885284,0.0,0.0,0.0,0.0,3.71812534332275,535.039978027344,0.0,0.0,4.0,0.162698417901993,0.0,2.65753102302551,0.0,0.0,0.0555555559694767,0.0,1.81439125537872,0.0,0.095069095492363,277.0,2.0,0.972178339958191,0.0,0.0,1.0,0.0,0.754593133926392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,603.0,0.16666667163372,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.782925963401794,0.262891709804535,0.0,0.0,0.0,0.0,0.0,48.8510131835938,0.0,0.0,0.0,26.8069496154785,0.0,0.0,1453.10961914062,45.4231796264648,0.0,0.0,8.0,0.0,0.0,1664.759765625,0.0,0.0,41.613899230957,0.0,2228.96215820312,43.5173721313477,0.5,0.0,0.0,2238.13403320312,0.0,0.0,0.0,0.0,1931.59460449219,26.0,0.0,0.0,0.0,8.69190216064453,0.0,0.0,0.0,13.1209554672241,0.0,0.0,8.5753870010376,17.8274536132812,0.0,0.0,0.0,1.35512804985046,0.0,7.86127090454102,0.0,1.0,0.0,0.0,5.97948932647705,4.0,0.222222223877907,0.0,0.0,4.81508874893188,90.0,0.0,0.0,0.0,3.88704609870911,0.0,1.6759979724884,0.0,2.0,2.23566174507141,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,4.27517080307007,0.0,,0.0,0.0,5.03488159179688,0.0,1.85684418678284,,,0.0,0.0,,0.276212781667709,,,16.3718814849854,0.0,-0.0928479954600334,0.0,0.0,,0.0,6.01171875,,-0.105688974261284,1.0,3.27662110328674,0.0,0.0800458118319511,5.67183017730713,,0.043412908911705,,1.0,8.12655830383301,1.53261888027191,11.0436019897461,0.0,13.7354831695557,,,7.45107460021973,3.18108296394348,7.37605953216553,0.0,,2.46805334091187,,0.0,0.392416596412659,,4.25868463516235,520.059997558594,0.0,0.0,4.0,0.788515388965607,0.0,2.78280520439148,,0.0,0.0555555559694767,0.380554795265198,1.83735752105713,0.0,0.0907718539237976,301.0,2.0,1.0295535326004,0.0,,1.0,0.0,0.785712778568268,,0.0,0.0,,,0.0,,0.0,,0.0,744.0,0.16666667163372,0.0,,0.0,5.32192802429199,0.0,,,0.0,0.0,,10.0,0.652080416679382,0.25,0.0,,0.0,0.0,0.0,59.3382377624512,1.0,,,31.0907783508301,,0.0,1788.92126464844,69.7966995239258,0.0,0.0,8.0,,,2118.89111328125,0.0,2.0,64.6417007446289,20.2299995422363,3077.27563476562,60.6526908874512,0.5,0.0,,3252.53540039062,0.0,,,0.0,2800.99780273438,35.0,,0.0,,8.69190216064453,,0.0,0.0,14.9662551879883,0.0,0.0,9.24803733825684,12.3619976043701,,,0.0,2.65470051765442,0.0,9.4462833404541,5.49271249771118,1.0,0.333333343267441,,7.34388542175293,,1.51036298274994,,,5.27759647369385,106.0,0.0,0.705341815948486,0.0,4.07032012939453,,3.2610764503479,0.0,0.0,2.62091851234436,0.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.147634759545326,0.0,0.0,0.0,0.0,0.0991049334406853,0.721124768257141,0.0,0.0,0.0,1.0,0.0,0.0,0.157858401536942,0.0,0.0,10.0,0.333333343267441,-0.0916610360145569,0.0,0.0,0.0,0.0,4.76033067703247,0.0,0.103301033377647,0.0,4.48000001907349,0.0,-0.145895257592201,1.41222512722015,0.0,0.080022431910038,0.0,1.0,1.54151904582977,0.0,1.48079812526703,0.0,5.0663857460022,0.0,0.0,2.14214968681335,0.0,1.32277643680573,0.0,0.0,0.193169504404068,0.0,0.0,0.0,0.0,0.643270075321198,106.080001831055,0.0,0.0,0.0,0.025000000372529,0.0,0.199653878808022,0.0,0.816496610641479,0.0,0.0,0.0682109594345093,0.816496610641479,0.0,81.0,0.0,0.00745355989784002,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,130.0,0.0,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.658083200454712,0.0,0.0,0.0,0.0,0.0,0.0,14.1233472824097,0.0,0.0,0.0,12.0451154708862,0.0,0.0,273.602447509766,15.0133867263794,1.0,0.0,0.0,0.0,0.0,281.453369140625,1.0,0.0,13.1006908416748,102.690002441406,319.592895507812,11.8469696044922,0.5,0.333333343267441,0.0,262.471405029297,2.37841415405273,0.0,0.0,1.0,163.687026977539,10.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,8.14626407623291,0.0,0.0,4.57458591461182,0.0,0.0,0.0,0.0,0.879652798175812,1.0,3.99236512184143,0.0,0.0,0.0,0.0,2.45854473114014,0.0,0.16666667163372,0.0,0.0,1.37824678421021,40.0,0.0,0.0,0.0,0.560840666294098,0.0,0.265360414981842,0.0,0.0,0.19245009124279,0.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.35477447509766,0.0,0.0,0.0,0.0,1.61784827709198,0.0,0.650524497032166,,0.0,0.0,0.5,0.0,0.477108985185623,0.0,0.0,12.0714282989502,0.0,-0.397071927785873,0.0,0.0,0.0,7.0,5.77777767181396,0.0,0.344842195510864,0.0,3.27272725105286,0.0,-0.114247798919678,2.18041300773621,0.0,-0.287226319313049,0.0,1.0,3.33692455291748,0.0,4.0737771987915,0.0,9.65240097045898,0.0,0.0,6.06197643280029,0.0,4.24890756607056,0.0,0.0,0.378565520048141,1.0,0.0,0.0250125098973513,0.0,2.88193941116333,659.070007324219,0.0,0.0,0.0,0.0862803980708122,0.0,2.16484761238098,0.0,0.0,0.0433229357004166,0.0125062549486756,1.55598962306976,0.0,0.0699819251894951,162.0,0.0,0.758107721805573,0.0,1.0,0.0,0.0,0.390322476625443,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,307.0,0.0721687823534012,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,,0.0,0.596083223819733,0.174230858683586,0.0,0.0,0.0,1.0,0.0,37.3448333740234,0.0,,0.0,27.6194343566895,0.0,0.0,641.551086425781,32.3978004455566,0.0,0.0,0.0,0.0,0.0,689.76708984375,0.0,0.0,31.7766342163086,51.3800010681152,855.246337890625,33.3348693847656,0.5,0.0,,868.334594726562,0.5,0.0,0.0,1.0,701.925476074219,19.0,,0.0,0.0,6.77558326721191,0.0,0.0,0.0,10.4413108825684,0.0,0.0,6.72649192810059,0.0,0.0,0.0,0.0,0.946923434734344,1.0,5.48896408081055,0.0,6.0,0.144337564706802,0.0,4.27465677261353,2.0,0.27629292011261,1.0,0.0,3.22316241264343,64.0,0.0,0.0721687823534012,0.0,2.53118348121643,0.0,0.898287653923035,0.0,0.0,1.22888016700745,0.0
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,1.78581929206848,0.0,0.0,4.0,0.0,2.25187015533447,0.0,2.42337965965271,0.0,0.0,1.0,0.0,0.0,0.0798927396535873,0.0,0.0,11.1111106872559,0.0,-0.0383247584104538,0.0,0.0,0.0,1.0,4.34911251068115,0.0,-0.00582101196050644,0.0,1.76454293727875,0.0,0.00149461149703711,2.62204074859619,0.0,-0.0138339251279831,0.0,0.75,4.89045429229736,5.29611921310425,7.40815782546997,0.0,9.27312278747559,0.0,0.0,5.57460737228394,0.0,4.03799438476562,0.0,0.0,0.448718994855881,0.0,0.0,0.0,0.0,3.11265015602112,784.02001953125,0.0,0.0279508493840694,1.0,0.103744678199291,0.0,2.41198134422302,0.0,0.0,0.136147990822792,0.0,1.72691679000854,0.200000002980232,0.220315843820572,190.0,2.0,0.989876449108124,0.0,0.0,0.0,0.0,0.592015862464905,0.0,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,385.0,0.378179311752319,2.02218580245972,0.0,0.0,5.0,0.0,0.0,0.0,1.29320466518402,0.0,0.0,10.0,0.82245922088623,0.731359124183655,0.0,0.0,0.0,0.0,0.0,16.7199764251709,0.0,0.0,0.0,18.6647415161133,0.0,0.0,1193.11608886719,27.1632976531982,0.0,1.0,7.0,0.0,0.0,1444.09790039062,0.0,0.0,27.9971122741699,,2139.73315429688,23.6647415161133,0.428571432828903,0.0,0.0,2088.39868164062,0.0,0.0,0.0,0.0,1584.32751464844,27.0,0.0,0.0,0.0,8.96037006378174,0.0,0.0,0.0,11.1209554672241,0.0,0.0,7.80886173248291,16.0852966308594,0.0,0.0,0.0,0.969088971614838,0.0,6.93020248413086,0.0,2.0,0.0,0.0,6.21336984634399,0.0,0.277777791023254,0.0,0.0,5.64660453796387,88.0,0.0,0.0,0.0,4.87830018997192,0.0,1.10366296768188,0.0,0.0,3.37217712402344,1.0
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.863394200801849,0.0,0.0,0.0,0.0,0.69110518693924,2.17637634277344,0.878304839134216,0.0,0.0,1.0,1.61098504066467,0.0,0.675445020198822,0.0,0.0,14.0625,0.5,-0.517523109912872,0.0,0.0,0.0,2.0,5.55765581130981,0.0,0.146850258111954,2.0,4.42361116409302,0.0,0.208081766963005,2.69407677650452,0.0,-0.295440196990967,0.0,1.0,3.66799902915955,0.5,3.89992117881775,0.0,8.53178119659424,0.0,0.0,4.55964946746826,0.0,3.20646286010742,0.0,0.0,0.483709126710892,1.0,0.0,0.0223718676716089,0.0,1.92536985874176,489.100006103516,0.0,0.0288675129413605,2.0,0.0653902590274811,0.0,1.20938873291016,0.0,0.0,0.0621898733079433,0.0,0.58836030960083,0.0,0.0674257501959801,205.0,0.0,0.298830062150955,0.0,3.0,0.0,0.0,0.16577160358429,0.0,0.0,0.0,0.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0,470.0,0.219821989536285,0.908560276031494,0.0,1.0,5.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.632641613483429,0.322104275226593,0.0,0.0,0.0,0.0,0.0,27.3771915435791,0.0,0.0,0.0,28.1771411895752,0.0,0.0,560.570556640625,32.7134857177734,0.0,1.0,1.0,0.0,0.0,639.597473144531,0.0,0.0,24.7582416534424,,857.09912109375,23.6017208099365,0.5,0.0,0.0,715.7509765625,0.816496610641479,0.0,0.0,0.0,539.75537109375,19.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,1.0,12.3449354171753,0.0,0.0,7.31034898757935,2.94168281555176,0.0,0.0,3.0,2.4018611907959,0.0,7.57924890518188,0.0,3.0,0.353553384542465,0.0,4.55672597885132,0.0,0.287863373756409,1.0,0.0,3.49988985061646,78.0,0.0,0.0,0.0,2.24338936805725,0.0,0.720089793205261,0.0,0.0,1.40198934078217,0.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,2.40507578849792,0.0,0.0,0.0,0.0,3.11953163146973,1.87071561813354,2.85468578338623,0.0,0.0,1.0,0.957248628139496,0.0,0.726965606212616,0.0,0.0,22.6800003051758,0.0,-0.352679580450058,0.0,0.0,0.0,2.0,9.87128162384033,0.0,0.0549180395901203,3.0,5.38903045654297,0.0,-0.0242920722812414,4.99356889724731,0.0,-0.11285687237978,0.0,1.0,7.97306680679321,16.7636432647705,12.3901224136353,0.0,15.6805086135864,0.0,0.0,8.94531059265137,0.0,6.93182516098022,0.0,0.0,0.962798416614532,0.0,0.0,0.0,0.0,4.77017259597778,1548.07995605469,0.0,0.0,6.0,0.151590794324875,0.0,3.36330151557922,0.0,0.0,0.0709505453705788,0.0,2.37065768241882,0.0,0.132178902626038,634.0,4.0,1.20155489444733,0.0,2.0,0.0,0.0,0.686477243900299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2061.0,0.202978551387787,0.915256500244141,0.0,0.0,5.80735492706299,0.0,0.0,0.0,2.30004644393921,0.0,0.0,8.0,0.773833394050598,0.422605067491531,0.0,0.0,0.0,4.0,0.0,40.719554901123,0.0,0.0,0.0,34.6087532043457,0.0,0.0,1849.86596679688,52.4932632446289,3.0,0.0,6.0,0.0,0.0,2181.7900390625,0.0,0.0,59.1099891662598,116.419998168945,3080.41528320312,62.662036895752,0.5,0.0,0.0,3280.7109375,0.0,0.0,0.0,0.0,2949.25024414062,47.0,0.0,1.0,0.0,7.50630474090576,0.0,0.0,0.0,20.4219207763672,0.0,0.0,13.2737646102905,17.8811626434326,0.0,0.0,3.0,2.27563285827637,0.0,12.4878435134888,0.0,1.0,0.0,0.0,9.9665355682373,1.0,0.625762522220612,1.0,0.0,8.4501428604126,146.0,0.0,0.0,0.0,6.88363075256348,0.0,1.79032766819,0.0,2.0,4.27321147918701,0.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.62129259109497,0.0,0.0,0.0,0.0,1.37304413318634,0.0,1.31400775909424,0.0,0.0,4.0,1.10520946979523,0.0,0.528229415416718,0.0,0.0,19.0476188659668,0.0,-0.349520891904831,0.0,0.0,1.0,3.0,9.20918369293213,0.0,0.097629152238369,0.0,7.70511293411255,0.0,0.0938657894730568,3.03647613525391,0.0,-0.293636471033096,0.0,1.0,3.69977879524231,0.793700516223907,3.85086345672607,0.0,14.1420679092407,0.0,0.0,7.93791484832764,0.987950623035431,6.55531740188599,0.0,0.0,1.62704074382782,0.0,0.0,0.25,0.0,3.33365607261658,1516.06005859375,0.0,0.0,2.0,0.25,0.0,2.01282811164856,0.0,0.0,0.0277777779847383,0.0833333358168602,1.16123831272125,0.0,0.0252291187644005,449.0,1.0,0.648410320281982,0.0,1.0,0.0,0.965489387512207,0.389376282691956,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1158.0,0.0833333358168602,5.26461935043335,0.0,0.0,5.39231729507446,0.0,0.0,0.0,3.03957056999207,0.0,0.0,5.0,0.794072151184082,0.100592233240604,2.37841415405273,0.0,0.0,1.0,0.0,37.9383811950684,0.0,0.0,0.0,31.9493045806885,0.0,0.0,1296.94567871094,37.6072654724121,0.0,0.0,4.0,0.0,0.0,1402.04064941406,0.0,1.0,37.040454864502,63.9700012207031,1775.57885742188,35.0936393737793,0.5,0.0,0.0,1619.93371582031,0.0,0.0,0.0,0.0,1376.66442871094,26.0,0.0,0.0,0.0,5.152099609375,0.0,0.0,0.0,15.8804693222046,0.0,0.0,9.82471752166748,7.09485530853271,0.0,0.0,0.0,2.29183745384216,0.0,9.24929904937744,1.61683428287506,7.0,0.288675129413605,0.0,5.99442720413208,1.0,0.433012694120407,3.0,0.0,4.31254386901855,98.0,0.0,0.144337564706802,0.0,3.04027652740479,0.0,1.62727224826813,0.0,1.0,1.9871152639389,0.0
-InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.0577350258827209,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,1.0,0.532035827636719,0.0,0.0,13.9591836929321,0.333333343267441,-0.372045367956161,0.0,0.0,0.0,2.0,5.78000020980835,0.0,0.141140714287758,0.0,2.74122548103333,0.0,-0.0619625598192215,0.577350258827209,0.0,0.0975414738059044,0.0,1.0,0.288675129413605,4.50879764556885,0.0,0.0,4.00978231430054,0.0,0.0,1.85312235355377,0.0,1.05552649497986,0.0,0.0,0.141421362757683,0.0,0.0,0.0,0.0,0.597033798694611,814.099975585938,0.0,0.0,3.0,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,273.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,676.0,0.0,0.685006737709045,0.0,0.0,5.24792766571045,0.0,0.0,0.0,1.34123075008392,0.0,0.0,1.0,0.76736855506897,0.0,0.0,0.0,0.0,0.0,0.0,29.1966075897217,0.0,0.0,0.0,27.7730960845947,0.0,0.0,155.774703979492,42.1345748901367,0.0,0.0,1.0,0.0,0.0,141.738693237305,0.0,0.0,45.3662796020508,32.6699981689453,131.109191894531,39.8300857543945,0.5,2.73734164237976,0.0,81.178466796875,2.17434787750244,0.0,0.0,3.0,14.9287261962891,28.0,0.0,0.0,0.0,0.543690204620361,0.0,0.0,1.0,4.99156379699707,2.0,0.0,2.80806040763855,4.65844440460205,0.0,0.0,2.0,0.288675129413605,1.0,1.92166829109192,0.0,2.0,0.0,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,102.0,0.0,0.0,0.0,0.0,0.0,0.199156388640404,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.174792468547821,0.0,0.0,0.0,0.0,0.119434997439384,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.125,0.0,0.0,0.0,1.0,0.0,0.0,3.11111116409302,0.0,0.0,0.0,1.79999995231628,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,4.67120838165283,0.0,0.0,2.60760712623596,0.0,1.6148077249527,0.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0,1.03527474403381,200.0,0.0,0.0,1.0,0.0,0.0,0.589121699333191,0.0,0.0,0.0320750139653683,0.0,0.335167527198792,0.0,0.0185185186564922,60.0,1.0,0.0823979601264,0.0,0.0,0.0,0.0,0.0261891391128302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.0,0.102062076330185,2.00414514541626,0.0,0.0,4.0,0.0,0.0,0.0,0.5,0.0,0.0,6.0,0.864949405193329,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,8.0,0.0,0.0,387.989349365234,9.0,0.0,0.0,5.0,0.0,0.0,404.009490966797,0.0,0.0,7.0,0.0,453.287109375,3.0,0.400000005960464,0.0,0.0,327.250152587891,0.0,0.0,0.0,0.0,119.919326782227,7.0,0.0,0.0,0.0,7.73231601715088,0.0,0.0,0.0,5.81999111175537,0.0,0.0,3.9318516254425,3.96540641784668,0.0,0.0,1.0,0.20412415266037,0.0,2.91228413581848,0.0,0.0,0.0,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.59538793563843,34.0,1.0,0.0,0.0,1.10517168045044,0.0,0.179152488708496,0.0,0.0,0.348461717367172,0.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.087612047791481,0.0,0.0,4.0,0.0,-0.00135040213353932,0.0,0.0,0.0,0.0,1.33333337306976,0.0,-0.0424556247889996,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.26371026039124,0.0,0.0,0.8123619556427,0.0,0.439683973789215,0.0,0.0,0.0745356008410454,0.0,0.0,0.0,0.0,0.0,24.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.495076507329941,0.0,0.0,0.0,0.0,0.0,0.0,5.90892601013184,0.0,0.0,0.0,4.27311706542969,0.0,0.0,39.6477241516113,4.43865299224854,0.0,0.0,0.0,0.0,0.0,31.6298027038574,0.0,0.0,0.0,34.1399993896484,25.3519535064697,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.831232190132141,0.0,1.0,0.0,0.0,0.710414528846741,0.512992799282074,1.28603947162628,0.0,0.0,0.0,0.75394743680954,0.0,0.50411731004715,0.0,0.0,12.4567470550537,0.0,-0.326386094093323,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.0941291823983192,1.0,3.02972650527954,0.0,0.015651723369956,2.32489705085754,0.0,-0.0442486554384232,0.0,1.0,3.07844924926758,2.52506470680237,3.4332103729248,0.0,8.54774475097656,0.0,0.0,4.95305967330933,0.0,3.49143624305725,0.0,0.0,0.335922211408615,0.0,0.0,0.0,0.0,2.43306875228882,244.080001831055,0.0,0.113077633082867,4.0,0.0239986199885607,0.0,1.69454097747803,0.0,0.0,0.107108667492867,0.0,0.873986423015594,0.0,0.114507332444191,251.0,0.0,0.527350664138794,0.0,2.0,0.0,0.0,0.27908980846405,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,473.0,0.287457466125488,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.474854648113251,0.0,0.0,0.0,4.0,0.0,26.3055934906006,0.0,0.0,0.0,23.2737045288086,0.0,0.0,883.160827636719,33.297119140625,0.0,0.0,3.0,0.0,0.0,1021.52349853516,0.0,0.0,26.7674541473389,132.679992675781,1378.6884765625,27.6612510681152,0.5,0.5,0.0,1044.98400878906,0.338061690330505,0.0,0.0,0.0,950.627868652344,19.0,0.0,1.0,0.0,1.68811810016632,0.0,0.0,1.0,11.5436058044434,1.0,0.0,7.70270872116089,6.43187379837036,0.0,1.0,0.0,1.03745746612549,0.0,6.80506134033203,0.0,2.0,0.0,0.0,5.40193462371826,0.0,0.25,0.0,0.0,4.29859685897827,80.0,1.0,0.0,0.0,2.8039402961731,0.0,0.638012588024139,0.0,0.0,2.17042803764343,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0258971359580755,0.0,0.0,4.0,0.0,-0.0077446112409234,0.0,0.0,0.0,1.0,3.0,0.0,-0.00475293956696987,0.0,4.0,0.0,-0.000451017724117264,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.7844569683075,0.0,0.0,1.34933531284332,0.0,0.557677507400513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,109.019996643066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5457524061203,0.0,0.0,0.0,0.0,0.0,0.0,4.71997594833374,0.0,0.0,0.0,3.52617335319519,0.0,0.0,98.1918869018555,2.33237051963806,0.0,0.0,0.0,0.0,0.0,77.1634368896484,0.0,0.0,1.16618525981903,38.0499992370605,48.205078125,0.0,0.333333343267441,0.0,0.0,20.1300659179688,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.458181768655777,0.0,0.0,0.0,0.0,0.517970085144043,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,0.0,0.0609119385480881,0.0,0.0,7.11111116409302,0.0,-0.0117154391482472,0.0,0.0,0.0,0.0,2.72222232818604,0.0,-0.0168144591152668,0.0,1.70414197444916,0.0,-0.00374627718701959,1.47827804088593,0.0,-0.010968217626214,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,5.5206446647644,0.0,0.0,2.88233089447021,0.0,2.18815040588379,0.0,0.0,0.343221783638,0.0,0.0,0.0,0.0,1.3642612695694,184.029998779297,0.25,0.0,3.0,0.0545544736087322,0.0,0.679777145385742,0.0,0.0,0.0240562614053488,0.0,0.447884202003479,0.0,0.0550550147891045,67.0,0.0,0.123998917639256,0.0,0.0,0.0,0.0,0.0157485194504261,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.608439147472382,0.20412415266037,0.0,0.0,0.0,0.0,0.0,17.4327297210693,0.0,0.0,0.0,11.2841081619263,0.0,0.0,498.368713378906,16.5682163238525,0.0,0.0,3.0,0.0,0.0,541.586669921875,0.0,0.0,17.0104885101318,52.0400009155273,677.832336425781,6.64409589767456,0.400000005960464,0.0,0.0,513.872619628906,0.0,0.0,0.0,0.0,178.294006347656,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,0.0,0.0,0.0,2.86036610603333,1.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.571411728858948,0.0,0.0,0.504473328590393,2.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.250215739011765,0.0,0.0,0.0,0.0,0.230193644762039,0.0,0.348461717367172,0.0,0.0,0.0,0.0,0.0,0.694509625434875,0.0,0.0,12.0,0.0,-0.488427400588989,0.0,0.0,0.0,5.0,9.09090900421143,0.0,0.067335419356823,0.0,7.43801641464233,0.0,0.230953961610794,0.433012694120407,0.0,-0.245941653847694,0.0,1.0,0.654647946357727,0.0,0.696923434734344,0.0,8.73930931091309,0.0,0.0,4.9009256362915,0.0,2.51223731040955,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1.495081782341,352.059997558594,0.0,0.0,0.0,0.0,0.0,0.941751778125763,0.0,0.0,0.0,0.0,0.543282866477966,0.0,0.0,129.0,0.0,0.255511283874512,0.0,0.0,0.0,0.908560276031494,0.142036244273186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,238.0,0.0,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.699516892433167,0.0,0.0,0.0,0.0,1.0,0.0,37.4616661071777,0.0,0.0,0.0,18.8477649688721,0.0,0.0,508.957275390625,21.124324798584,0.0,0.0,0.0,0.0,0.0,500.190856933594,0.0,0.0,19.0683345794678,27.6900005340576,510.253051757812,20.9097862243652,0.5,0.0,0.0,502.404876708984,0.0,0.0,0.0,0.0,467.279357910156,11.0,0.0,0.0,0.0,2.99395751953125,0.0,0.0,0.0,9.23420429229736,0.0,0.0,5.84606504440308,2.80488777160645,0.0,0.0,0.0,0.20412415266037,0.0,3.93915748596191,0.0,2.0,0.0,0.0,2.62877511978149,3.0,0.0,3.0,0.0,1.82685959339142,44.0,0.0,0.0,0.0,1.2742737531662,0.0,0.179558381438255,0.0,1.0,0.68454122543335,0.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.347525507211685,0.0,0.0,0.0,0.0,0.360471665859222,0.0,0.532657027244568,0.0,0.0,1.0,0.0,0.0,0.139927044510841,0.0,0.0,9.09090900421143,0.0,-0.117422834038734,0.0,0.0,0.0,0.0,4.13265323638916,0.0,0.0606911815702915,1.0,3.26530623435974,0.0,-0.00768641661852598,1.05047678947449,0.0,-0.00368866696953773,0.0,0.75,1.38447082042694,0.965489387512207,1.6854807138443,0.0,6.25661468505859,0.0,0.0,3.29497408866882,0.0,2.33963227272034,0.0,0.0,0.305901706218719,0.0,0.0,0.0,0.0,1.31430613994598,331.029998779297,0.0,0.0,2.0,0.0,0.0,0.773613035678864,0.0,0.5,0.0277777779847383,0.0,0.514938712120056,0.0,0.0416666679084301,115.0,1.0,0.188523501157761,0.0,0.0,0.0,0.0,0.0761425420641899,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,166.0,0.0833333358168602,1.63299322128296,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.04004192352295,0.0,0.0,5.0,0.892589688301086,0.142258897423744,0.0,0.0,0.0,0.0,0.0,12.4944448471069,0.0,0.0,0.0,11.8306474685669,0.0,0.0,536.6259765625,15.7992906570435,1.0,0.0,4.0,0.0,0.0,577.956237792969,1.0,0.0,11.8306474685669,56.1100006103516,707.177551269531,9.16273975372314,0.428571432828903,0.0,0.0,559.677734375,0.0,0.0,0.0,1.0,348.459045410156,11.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,8.26758480072021,0.0,0.0,5.18154048919678,6.29469060897827,0.0,0.0,0.0,0.901047587394714,0.0,4.75544691085815,0.0,1.0,0.0,0.0,2.94016623497009,0.0,0.0,0.0,0.0,2.23148417472839,50.0,0.0,0.0,0.0,1.74555850028992,0.0,0.358292639255524,0.0,0.0,0.788991153240204,0.0
-InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.570058226585388,0.0,0.0,0.0,0.0,0.545248508453369,0.0,1.1806515455246,0.0,0.0,1.0,0.0,0.0,0.239372387528419,0.0,0.0,13.4320983886719,0.0,-0.0838342383503914,0.0,0.0,0.0,0.0,6.80529308319092,0.0,-0.0622194483876228,0.0,4.0,0.0,-0.00147466454654932,1.88694846630096,0.0,0.0137823270633817,0.0,1.0,2.53965830802917,2.10257887840271,3.10130476951599,0.0,9.49882793426514,0.0,0.0,5.19697856903076,0.0,3.4618022441864,0.0,0.0,0.291330099105835,0.0,0.0,0.0,0.0,2.25419449806213,689.039978027344,0.0,0.0,4.0,0.0196418557316065,0.0,1.37216150760651,0.0,0.365148365497589,0.0561312772333622,0.0,0.859252214431763,0.0,0.0488124862313271,282.0,0.0,0.325603753328323,0.0,0.0,0.0,0.0,0.1608045399189,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,580.0,0.170103460550308,1.23449110984802,0.0,0.0,5.08746290206909,0.0,0.0,0.0,1.11104762554169,0.0,0.0,12.0,0.788095653057098,0.236435204744339,0.0,0.0,0.0,0.0,0.0,18.8544330596924,0.0,0.0,0.0,19.5227279663086,0.0,0.0,916.188659667969,24.9936656951904,0.0,0.0,8.0,0.0,0.0,1018.98681640625,0.0,0.0,24.8795032501221,59.9700012207031,1294.36608886719,18.2150402069092,0.5,1.0,0.0,1185.32141113281,0.0,0.0,0.0,0.0,847.443725585938,22.0,0.0,2.0,0.0,8.36953830718994,0.0,0.0,0.0,12.0875759124756,0.0,0.0,8.29202461242676,9.66111278533936,0.0,0.0,0.0,0.810617208480835,0.0,6.90607595443726,0.0,0.0,0.0,0.0,5.70336294174194,0.0,0.117851130664349,1.0,0.0,4.29105091094971,82.0,0.0,0.0,0.0,3.38411498069763,0.0,0.519709348678589,0.0,0.0,1.85076665878296,1.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.28129854798317,0.0,0.0,5.0,0.0,-0.241093024611473,0.0,0.0,0.0,2.0,4.0,0.0,0.153912678360939,0.0,4.0,0.0,-0.0687064453959465,0.0,0.0,0.0152375204488635,0.0,1.0,0.0,0.0,0.0,0.0,4.09024858474731,0.0,0.0,2.18091773986816,0.0,0.858777821063995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.462910056114197,44.0299987792969,0.0,0.0,0.0,0.0,0.0,0.262445330619812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.627651691436768,0.0,0.0,0.0,0.0,0.0,0.0,21.1999759674072,0.0,0.0,0.0,8.56765842437744,0.0,0.0,156.442977905273,8.86397171020508,0.0,0.0,0.0,0.0,0.0,131.628326416016,0.0,0.0,5.90347480773926,9.22999954223633,94.4086608886719,8.71275329589844,0.5,0.0,0.0,58.8737564086914,0.0,0.0,0.0,0.0,22.8639373779297,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.12132024765015,0.0,0.0,2.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.70710676908493,2.0,0.0,1.0,0.0,0.353553384542465,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.250304788351059,0.0,0.0,0.0,0.0,0.180872112512589,0.0,0.319035589694977,0.0,0.0,0.0,0.0,0.0,0.230345711112022,0.0,0.0,8.10000038146973,0.0,-0.109142914414406,0.0,0.0,0.0,0.0,4.0,0.0,0.0139139862731099,0.0,2.28571438789368,0.0,0.0307378731667995,1.08925569057465,0.0,-0.128197506070137,0.0,1.0,1.33925569057465,1.0,1.37377345561981,0.0,5.24221324920654,0.0,0.0,2.75321388244629,0.0,1.70935046672821,0.0,0.0,0.134364366531372,0.0,0.0,0.0,0.0,1.07360363006592,199.039993286133,0.0,0.0,1.0,0.0170103460550308,0.0,0.586622178554535,0.0,0.816496610641479,0.0248451996594667,0.0,0.307913690805435,0.0,0.0124225998297334,90.0,1.0,0.0854465588927269,0.0,1.0,0.0,0.0,0.034988209605217,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.0,0.102062076330185,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.754344582557678,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,11.8544330596924,0.0,0.0,0.0,11.1906356811523,0.0,0.0,429.152160644531,13.5502986907959,1.0,0.0,4.0,0.0,0.0,460.870361328125,0.0,0.0,12.8823909759521,68.0100021362305,546.823059082031,8.49511051177979,0.5,0.200000002980232,0.0,455.392456054688,0.0,0.0,0.0,1.0,253.048461914062,11.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,7.39734125137329,1.0,0.0,4.8425350189209,4.29827976226807,0.0,0.0,3.0,0.402368932962418,0.0,3.78362226486206,0.0,0.0,0.0,0.0,3.09851837158203,0.0,0.117851130664349,0.0,0.0,2.03653573989868,44.0,0.0,0.0,0.0,1.41711032390594,0.0,0.260300755500793,0.0,0.0,0.569035589694977,1.0
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,1.96607422828674,0.0,0.0,0.0,0.0,2.39179992675781,0.0,3.02909231185913,0.0,0.0,3.0,0.0,0.0,0.246040821075439,0.0,0.0,22.6800003051758,0.0,-0.140002518892288,0.0,0.0,0.0,3.0,12.0,0.0,-0.0517990402877331,0.0,6.76000022888184,0.0,0.134300261735916,2.9704258441925,0.0,-0.0798024237155914,0.0,1.0,5.04136896133423,6.53404712677002,7.260573387146,0.0,17.0596866607666,0.0,0.0,9.9068489074707,0.0,7.11527252197266,0.0,0.0,0.78515750169754,0.0,0.0,0.0,0.0,4.7902660369873,2725.02001953125,0.0,0.0,4.0,0.0932265371084213,0.0,3.34842014312744,0.0,0.0,0.0919278040528297,0.0,2.30556273460388,0.0,0.0573041327297688,644.0,5.0,1.23510336875916,0.0,0.0,0.0,0.0,0.767329394817352,0.0,0.0,0.454280138015747,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2141.0,0.287457466125488,6.99716281890869,0.0,0.0,5.80735492706299,0.0,0.0,0.0,2.81658959388733,0.0,0.0,15.0,0.958120465278625,0.22488921880722,0.0,0.0,0.0,1.0,0.0,29.1344566345215,0.0,0.0,0.0,31.1627388000488,0.0,0.0,2078.65356445312,40.1624603271484,2.0,0.0,14.0,0.0,0.0,2396.72265625,0.0,0.0,42.2176513671875,12.4700002670288,3232.0029296875,44.1624603271484,0.5,0.0,0.0,3515.61865234375,0.0,0.0,0.0,0.0,3506.79736328125,41.0,0.0,0.0,0.0,28.786205291748,0.0,0.0,0.0,19.7693748474121,0.0,0.0,13.6858720779419,29.4478054046631,0.0,0.0,0.0,1.35956633090973,1.0,11.5511894226074,0.0,3.0,0.0,0.0,9.24487113952637,0.0,0.224513411521912,1.0,0.0,7.76180648803711,138.0,0.0,0.0,0.0,6.39319515228271,0.0,1.40484130382538,0.0,0.0,4.03773736953735,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.47959184646606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.292480915784836,0.0,0.0,8.0,0.0,-0.109680347144604,0.0,0.0,0.0,0.0,1.75,0.0,-0.146240457892418,0.0,2.22222232818604,0.0,0.109680347144604,4.5,0.0,0.0,0.0,0.5,1.5,0.0,0.0,0.0,7.80336046218872,0.0,0.0,3.65168023109436,0.0,5.55798292160034,0.0,0.0,3.38643431663513,0.0,0.0,0.728931486606598,0.0,2.89285707473755,7.05999994277954,0.0,0.0,0.0,3.7193877696991,0.0,0.0,0.0,0.0,0.0,2.81159281730652,0.0,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.592920899391174,0.0,0.0,0.0,0.0,0.0,0.0,54.2765197753906,1.0,0.0,0.0,18.7104244232178,0.0,0.0,708.911071777344,69.986946105957,0.0,0.0,0.0,0.0,0.0,771.783020019531,0.0,2.0,78.4147796630859,0.0,998.993408203125,0.0,0.333333343267441,0.0,0.0,581.665893554688,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,3.25,0.0,0.0,0.0,0.0,2.5,0.0,4.5,0.0,2.0,0.5,0.0,2.25,6.0,2.25,0.0,0.0,0.0,38.0,0.0,1.5,0.0,0.0,0.0,6.56038331985474,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.959335803985596,0.0,0.0,0.0,0.0,0.891325294971466,0.5,1.43055689334869,0.0,0.0,0.0,0.0,1.0,0.174915611743927,0.0,0.0,12.4567470550537,0.0,-0.098772220313549,0.0,0.0,0.0,1.0,5.55765581130981,0.0,0.037061370909214,0.0,3.02972650527954,0.0,-0.0191033855080605,2.42793583869934,0.0,0.00737108942121267,0.0,1.0,3.05008983612061,2.18224716186523,3.25661945343018,0.0,8.89976978302002,0.0,0.0,5.25416564941406,0.0,3.84432291984558,0.0,0.0,0.396617084741592,0.0,0.0,0.0,0.0,2.77505731582642,601.070007324219,0.0,0.079056940972805,2.0,0.0339391753077507,0.0,1.85767018795013,0.0,1.15470051765442,0.106834717094898,0.0,1.09794175624847,0.111111111938953,0.114541046321392,252.0,1.0,0.638539612293243,0.0,2.0,0.0,0.0,0.343377232551575,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,472.0,0.234708055853844,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.87833434343338,0.323895931243896,0.0,0.0,0.0,1.0,0.0,25.1166439056396,0.0,0.0,0.0,22.4712314605713,0.0,0.0,1015.02001953125,31.5262813568115,0.0,0.0,4.0,0.0,0.0,1167.0078125,0.0,0.0,27.4687175750732,125.0,1560.53942871094,22.6650505065918,0.5,0.5,0.0,1306.734375,0.288675129413605,0.0,0.0,2.0,1036.8095703125,21.0,0.0,0.0,0.0,4.25141477584839,0.0,0.0,1.0,11.5436058044434,0.0,0.0,7.70270872116089,9.28654956817627,0.0,0.0,0.0,1.03745746612549,0.0,6.76628255844116,0.0,1.0,0.0,0.0,5.58511114120483,0.0,0.25,0.0,0.0,4.19562721252441,80.0,0.0,0.0,0.0,2.9540581703186,0.0,0.784009456634521,0.0,2.0,2.15935635566711,1.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.945904433727264,0.0,0.0,0.0,0.0,1.09223628044128,0.0,1.32471287250519,0.0,0.0,0.0,0.0,0.0,0.0679397881031036,0.0,0.0,12.4567470550537,0.0,-0.0140925543382764,0.0,0.0,0.0,0.0,5.10416650772095,0.0,-0.0334786921739578,0.0,2.83111119270325,0.0,0.0145832905545831,3.11453151702881,0.0,0.00270501663908362,0.0,0.800000011920929,3.48781371116638,5.26933193206787,4.9586329460144,0.0,8.77350234985352,0.0,0.0,4.88076829910278,0.0,3.6873927116394,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.50690865516663,721.039978027344,1.04277527332306,0.0,6.0,0.0833333358168602,0.0,1.50863575935364,0.0,0.0,0.0481125228106976,0.0,1.04163086414337,0.0,0.0796118155121803,230.0,2.0,0.531730711460114,0.0,0.0,0.0,0.0,0.264090657234192,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,440.0,0.136082768440247,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.759042322635651,0.350732952356339,0.0,0.0,0.0,0.0,0.0,17.4399528503418,0.0,0.0,0.0,17.6647415161133,0.0,0.0,1051.61157226562,25.3294811248779,0.0,0.0,6.0,0.0,0.0,1207.34753417969,0.0,0.0,26.0494575500488,104.080001831055,1646.71838378906,16.9971122741699,0.444444447755814,0.0,0.0,1566.87707519531,0.0,0.0,0.0,0.0,1076.45288085938,24.0,0.0,0.0,0.0,5.46963167190552,0.0,0.0,0.0,11.7067422866821,0.0,0.0,7.57538747787476,15.0080585479736,0.0,0.0,0.0,1.27614235877991,0.0,7.05539989471436,0.0,0.0,0.0,0.0,5.94414329528809,0.0,0.416666656732559,0.0,0.0,4.03467750549316,82.0,0.0,0.0,0.0,3.39886808395386,0.0,0.936467051506042,0.0,0.0,2.18593811988831,4.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.0,4.0,0.0,-0.0963552892208099,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.031750425696373,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,2.4432008266449,0.0,3.31373596191406,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.487032920122147,0.0,0.0,0.0,0.0,0.0,0.0,62.6835975646973,0.0,0.0,0.0,12.5561504364014,0.0,0.0,228.361831665039,47.9866561889648,0.0,0.0,0.0,0.0,0.0,194.132553100586,0.0,0.0,0.0,0.0,135.155410766602,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.409329682588577,0.0,0.0,0.0,0.0,0.345112711191177,0.5,0.34432190656662,0.0,0.0,1.0,0.5,0.0,0.21725906431675,0.0,0.0,9.09090900421143,0.0,-0.0755610838532448,0.0,0.0,0.0,0.0,4.13265323638916,0.0,-0.0506919026374817,0.0,2.21453285217285,0.0,-0.027259599417448,1.48758697509766,0.0,0.091019794344902,0.0,0.666666686534882,2.22699189186096,1.0,2.58764219284058,0.0,5.98135948181152,0.0,0.0,3.02847790718079,0.0,1.92895865440369,0.0,0.0,0.160743087530136,0.0,0.0,0.0,0.0,1.28186655044556,214.039993286133,0.0,0.0,2.0,0.0259728021919727,0.0,0.780607521533966,0.0,0.0,0.0277777779847383,0.0,0.431488394737244,0.0,0.0237628296017647,89.0,0.0,0.127702206373215,0.0,2.0,0.0,0.0,0.0480379872024059,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0833333358168602,1.01626551151276,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.816496610641479,0.0,0.0,6.0,0.82075822353363,0.107038088142872,0.0,0.0,0.0,0.0,0.0,13.6833953857422,0.0,0.0,0.0,12.9373016357422,0.0,0.0,433.404205322266,16.4352073669434,0.0,0.0,4.0,0.0,0.0,477.553131103516,0.0,0.0,16.8783874511719,43.3699989318848,597.202575683594,14.5417680740356,0.400000005960464,0.0,0.0,534.106994628906,0.0,0.0,0.0,0.0,316.810821533203,14.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,1.0,8.26758480072021,0.0,0.0,5.25321865081787,4.29827976226807,0.0,0.0,0.0,0.636082768440247,0.0,4.36065673828125,0.0,0.0,0.0,0.0,3.34855341911316,0.0,0.20412415266037,1.0,0.0,2.62088251113892,50.0,0.0,0.0,0.0,1.79927670955658,0.0,0.347062289714813,0.0,0.0,0.702221035957336,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.317625373601913,0.0,0.0,0.0,0.0,0.233439296483994,0.0,0.176776692271233,0.0,0.0,1.0,0.0,0.0,0.170042678713799,0.0,0.0,7.11111116409302,0.0,-0.089079923927784,0.0,0.0,0.0,0.0,3.23966932296753,0.0,-0.0266305580735207,0.0,1.70414197444916,0.0,0.0456021428108215,1.06903564929962,0.0,-0.0151315554976463,0.0,0.666666686534882,1.40829122066498,1.0,1.30473780632019,0.0,5.29499959945679,0.0,0.0,2.72839784622192,0.0,1.74195027351379,0.0,0.0,0.142258897423744,0.0,0.0,0.0,0.0,1.13892531394958,252.020004272461,0.0,0.0,2.0,0.0196418557316065,0.0,0.666426181793213,0.0,0.0,0.0277777779847383,0.0,0.342146188020706,0.0,0.027377737686038,67.0,0.0,0.0970777943730354,0.0,0.0,0.0,0.0,0.0292277447879314,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.0,0.0833333358168602,1.01626551151276,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.816496610641479,0.0,0.0,6.0,0.828251838684082,0.142258897423744,0.0,0.0,0.0,0.0,0.0,10.1344566345215,0.0,0.0,0.0,9.8303689956665,0.0,0.0,405.733917236328,11.9965543746948,0.0,0.0,4.0,0.0,0.0,434.580871582031,0.0,0.0,11.5500202178955,35.25,524.978576660156,5.66446256637573,0.400000005960464,0.0,0.0,423.533020019531,0.0,0.0,0.0,0.0,171.696548461914,10.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,6.69023466110229,0.0,0.0,4.3425350189209,4.29827976226807,0.0,0.0,0.0,0.402368932962418,0.0,3.43006896972656,0.0,0.0,0.0,0.0,2.81349611282349,0.0,0.117851130664349,1.0,0.0,1.99955224990845,40.0,0.0,0.0,0.0,1.20977282524109,0.0,0.291233360767365,0.0,0.0,0.469913214445114,1.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.320082038640976,0.0,0.0,0.0,0.0,0.260942578315735,0.5,0.582466721534729,0.0,0.0,0.0,0.0,0.0,0.209689497947693,0.0,0.0,9.09090900421143,0.0,-0.110353417694569,0.0,0.0,0.0,0.0,4.13265323638916,0.0,0.0144127625972033,1.0,2.5,0.0,0.00728851510211825,1.53323936462402,0.0,0.00552301481366158,0.0,0.75,1.58155786991119,1.31037068367004,1.48758697509766,0.0,5.74221324920654,0.0,0.0,3.0377733707428,0.0,2.02684044837952,0.0,0.0,0.212310209870338,0.0,0.0,0.0,0.0,1.29851746559143,251.039993286133,0.0,0.0,2.0,0.0152145158499479,0.0,0.709029912948608,0.0,1.0,0.0277777779847383,0.0,0.423959404230118,0.0,0.0277777779847383,113.0,1.0,0.184192270040512,0.0,1.0,0.0,0.0,0.0603795535862446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,162.0,0.0833333358168602,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.741162598133087,0.107038088142872,0.0,0.0,0.0,0.0,0.0,13.2689142227173,0.0,0.0,0.0,12.190357208252,0.0,0.0,500.452545166016,15.9372091293335,1.0,0.0,4.0,0.0,0.0,546.307800292969,0.0,0.0,14.9931087493896,75.3499984741211,676.005126953125,9.82692337036133,0.428571432828903,0.0,0.0,573.9990234375,0.0,0.0,0.0,1.0,307.674743652344,13.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,8.26758480072021,0.0,0.0,5.23638200759888,7.06555128097534,0.0,0.0,1.0,0.70412415266037,0.0,4.43307065963745,0.0,0.0,0.0,0.0,3.41157078742981,0.0,0.16666667163372,0.0,0.0,2.26314687728882,50.0,0.0,0.0,0.0,1.55943465232849,0.0,0.364555716514587,0.0,0.0,1.06115663051605,1.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.175556600093842,0.0,0.0,5.0,0.0,-0.140445277094841,0.0,0.0,0.0,0.0,1.0,0.0,0.0526669770479202,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.03557348251343,0.0,0.0,2.26778674125671,0.0,3.85714292526245,0.0,0.0,2.91572594642639,0.0,0.0,0.826530635356903,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.632967114448547,0.0,0.0,0.0,0.0,0.0,0.0,35.8510131835938,0.0,0.0,0.0,11.8069496154785,0.0,0.0,300.538757324219,52.2765197753906,0.0,0.0,0.0,0.0,0.0,288.931091308594,0.0,1.0,0.0,0.0,287.442962646484,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.5,0.0,0.0,4.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.363465756177902,0.0,0.0,4.16666650772095,0.0,-0.181732878088951,0.0,0.0,0.0,4.0,2.22222232818604,0.0,-0.181732878088951,0.0,1.33333337306976,0.0,0.181732878088951,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.6449236869812,0.0,0.0,2.15470051765442,0.0,1.22474491596222,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.744016945362091,166.020004272461,0.0,0.0,0.0,0.0,0.0,0.439826399087906,0.0,0.0,0.0416666679084301,0.0,0.25,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.125,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.394083887338638,0.0,0.0,0.0,0.0,0.0,0.0,7.54893827438354,0.0,0.0,0.0,7.32836771011353,0.0,0.0,169.214233398438,7.32836771011353,0.0,0.0,0.0,0.0,0.0,169.141845703125,0.0,0.0,3.77446913719177,18.4599990844727,169.141845703125,0.0,0.0,0.0,0.0,84.6071166992188,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,4.24264049530029,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,4.0,0.0,0.0,1.5,0.0,0.0,2.0,0.0,1.06066012382507,24.0,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.388213247060776,0.0,0.0,0.0,0.0,0.347315818071365,0.0,0.840018510818481,,0.0,2.0,0.142857149243355,0.0,0.27417328953743,0.0,0.0,11.0769233703613,0.0,-0.143512085080147,0.0,0.0,0.0,1.0,5.671875,0.0,0.00628252327442169,1.0,4.15224933624268,0.0,-0.00526176439598203,1.07524120807648,0.0,-0.0343243405222893,0.0,0.800000011920929,1.62162148952484,0.965489387512207,1.81219387054443,0.0,7.81918334960938,0.0,0.0,4.19209384918213,0.0,2.58593082427979,0.0,0.0,0.242576986551285,0.0,0.0,0.0,0.0,1.43862783908844,520.030029296875,0.0,0.0,2.0,0.0,0.0,0.970399975776672,0.0,0.0,0.0277777779847383,0.0,0.568886876106262,0.0,0.0237628296017647,171.0,0.0,0.235598087310791,0.0,0.0,0.0,0.0,0.141670480370522,,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,280.0,0.0833333358168602,2.45063710212708,0.0,0.0,4.70043992996216,0.0,0.0,0.0,1.61887037754059,0.0,,6.0,0.693592846393585,0.117851130664349,0.0,0.0,0.0,0.0,0.0,14.9089260101318,0.0,,0.0,14.3286466598511,0.0,0.0,611.956970214844,18.3803901672363,1.0,0.0,4.0,0.0,0.0,656.833068847656,0.0,0.0,15.3286466598511,41.8199996948242,801.6083984375,13.1624612808228,0.444444447755814,0.0,,702.356567382812,0.0,0.0,0.0,0.0,530.594482421875,14.0,,1.0,0.0,4.25141477584839,0.0,0.0,0.0,9.68179798126221,0.0,0.0,6.21954536437988,6.74402570724487,,0.0,1.0,0.816496610641479,0.0,5.30497550964355,0.0,3.0,0.0,0.0,3.46798777580261,0.0,0.0,1.0,0.0,2.83077645301819,58.0,0.0,0.0,0.0,2.06282901763916,0.0,0.300014048814774,0.0,0.0,1.10268676280975,0.0
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,1.38528668880463,0.0,0.0,0.0,0.0,1.30079197883606,0.0,2.01539397239685,0.0,0.0,4.0,0.0,0.0,0.196440890431404,0.0,0.0,16.3718814849854,0.100000001490116,-0.121314816176891,0.0,0.0,0.0,0.0,7.31985712051392,0.0,0.0172865353524685,0.0,4.25,0.0,0.0107605876401067,3.62239933013916,0.0,-0.00618466874584556,0.0,1.0,4.27267599105835,3.34162521362305,4.8503532409668,0.0,12.5132293701172,0.0,0.0,6.62880229949951,0.0,5.25760221481323,0.0,0.0,0.8254514336586,0.0,0.0,0.0,0.0,3.34475517272949,1384.03002929688,0.0,0.0,4.0,0.19073785841465,0.0,2.01914501190186,0.0,0.0,0.0555555559694767,0.0,1.24741947650909,0.333333343267441,0.0526229776442051,377.0,2.0,0.748991012573242,0.0,0.0,0.0,0.0,0.458151817321777,0.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,899.0,0.16666667163372,5.90230369567871,0.0,0.0,5.32192802429199,0.0,0.0,0.0,3.77033662796021,0.0,0.0,11.0,0.862822711467743,0.19245009124279,0.0,0.0,0.0,0.0,0.0,21.079963684082,0.0,0.0,0.0,22.1632976531982,0.0,0.0,1349.19128417969,29.9971122741699,1.0,0.0,8.0,0.0,0.0,1531.79089355469,1.0,0.0,31.3294811248779,30.3299999237061,2054.35205078125,24.9971122741699,0.5,0.0,0.0,2036.25830078125,0.0,0.0,0.0,0.0,1593.89318847656,30.0,0.0,0.0,0.0,8.69190216064453,0.0,0.0,0.0,14.6983060836792,0.0,0.0,9.48607063293457,15.6241292953491,0.0,0.0,0.0,1.52578341960907,2.0,8.69686985015869,0.0,0.0,0.0,0.0,7.00575113296509,0.0,0.52578341960907,0.0,0.0,5.05976009368896,100.0,0.0,0.0,0.0,3.68780708312988,0.0,1.4901270866394,0.0,0.0,2.66021800041199,0.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,0.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.233150854706764,0.0,0.0,6.0,0.0,-0.140805423259735,0.0,0.0,0.0,0.0,5.0,0.0,-0.0260395612567663,2.0,5.33333349227905,0.0,0.114162385463715,0.0,0.0,-0.0905358642339706,0.0,0.666666686534882,0.0,0.0,0.0,0.0,2.94355487823486,0.0,0.0,1.23279559612274,0.0,0.461880207061768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.169946223497391,51.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0596284791827202,0.0,0.0,0.0,0.0,0.0133333336561918,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.745191693305969,0.0,0.0,0.0,0.0,0.0,0.0,8.26891422271729,0.0,0.0,0.0,6.35654258728027,0.0,0.0,120.79940032959,5.43930244445801,0.0,0.0,0.0,0.0,0.0,106.382423400879,0.0,0.0,4.10693216323853,65.1800003051758,83.7383422851562,2.66418385505676,0.400000005960464,1.0,0.0,58.4049873352051,0.0,0.0,0.0,0.0,33.8700866699219,3.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,0.0,4.8284273147583,0.0,0.0,2.91421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,18.0,2.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.55855268239975,0.0,0.0,0.0,0.0,0.594223082065582,1.43247032165527,0.747427940368652,0.0,0.0,1.0,0.961124539375305,0.0,0.463748753070831,0.0,0.0,13.0666666030884,0.0,-0.204763993620872,0.0,0.0,0.0,2.0,5.91499996185303,0.0,0.0160555709153414,3.0,3.5,0.0,0.0289557874202728,2.64976906776428,0.0,-0.219823092222214,0.0,0.800000011920929,3.2784628868103,5.08567523956299,4.57675981521606,0.0,8.22705173492432,0.0,0.0,4.47955131530762,0.0,2.99902367591858,0.0,0.0,0.310001134872437,0.0,0.0,0.0,0.0,1.74266445636749,519.049987792969,0.0,0.0,4.0,0.0427564010024071,0.0,1.00013327598572,0.0,0.0,0.020833333954215,0.0,0.605089843273163,0.0,0.0383675172924995,202.0,1.0,0.284876465797424,0.0,1.0,0.0,0.0,0.115623779594898,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,384.0,0.0555555559694767,1.3731781244278,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.831968307495117,0.0,0.0,5.0,0.864914059638977,0.198741674423218,0.0,0.0,0.0,1.0,0.0,18.8723449707031,0.0,0.0,0.0,16.9925518035889,0.0,0.0,671.811584472656,23.7632961273193,1.0,0.0,2.0,0.0,0.0,746.199829101562,0.0,0.0,26.5340423583984,86.9899978637695,965.649047851562,20.0953884124756,0.444444447755814,0.0,0.0,932.915832519531,0.0,0.0,0.0,0.0,672.465637207031,21.0,0.0,0.0,0.0,1.96925938129425,0.0,0.0,0.0,11.4222850799561,0.0,0.0,7.05774927139282,7.43653535842896,0.0,0.0,1.0,1.06622350215912,0.0,6.16468095779419,0.0,2.0,0.0,0.0,4.96196317672729,0.0,0.3900166451931,1.0,0.0,3.26786708831787,70.0,0.0,0.0,0.0,2.48081135749817,0.0,0.530334234237671,0.0,0.0,1.48509001731873,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,0.0,4.0,0.0,-0.084744393825531,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0278795715421438,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,2.92244052886963,0.0,4.79835081100464,0.0,0.0,2.5250928401947,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.515992939472198,0.0,0.0,0.0,0.0,0.0,0.0,98.2289352416992,0.0,0.0,0.0,16.2570877075195,0.0,0.0,284.861633300781,83.5319900512695,0.0,0.0,0.0,0.0,0.0,242.417053222656,0.0,0.0,0.0,0.0,168.016525268555,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.661472856998444,0.0,0.0,0.0,0.0,0.678584933280945,0.125,1.04676640033722,0.0,0.0,0.0,1.15470051765442,0.0,0.51091593503952,0.0,0.0,15.0588235855103,0.0,-0.420172512531281,0.0,0.0,0.0,2.0,8.16326522827148,0.0,0.238688826560974,2.0,6.47933864593506,0.0,-0.103510238230228,1.52015936374664,0.0,0.146987944841385,0.0,1.0,1.80274939537048,1.94416129589081,2.38158059120178,0.0,9.0892391204834,0.0,0.0,4.94866752624512,0.0,3.33992052078247,0.0,0.0,0.331849694252014,0.0,0.0,0.0,0.0,2.11344957351685,689.059997558594,0.125,0.0,1.0,0.0481125228106976,0.0,1.32482039928436,0.0,0.0,0.0320750139653683,0.0,0.859748303890228,0.0,0.0185185186564922,213.0,1.0,0.396211087703705,0.0,0.0,1.0,0.25,0.196899726986885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,564.0,0.102062076330185,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.824276030063629,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,20.8178520202637,0.0,0.0,0.0,19.3249225616455,0.0,0.0,813.869079589844,25.4269866943359,2.0,0.0,5.0,0.0,0.0,889.7373046875,2.0,0.0,21.3249225616455,106.620002746582,1095.99645996094,21.0993919372559,0.5,0.0,0.0,1047.97192382812,0.0,0.0,0.0,0.0,919.112365722656,19.0,0.0,0.0,0.0,8.56995296478271,0.0,0.0,0.0,12.6733617782593,0.0,0.0,8.09222412109375,9.42196369171143,0.0,0.0,0.0,1.14982986450195,0.0,7.10056400299072,0.0,2.0,0.0,0.0,4.54611206054688,0.0,0.0833333358168602,2.0,0.0,3.31613230705261,76.0,0.0,0.0,0.0,2.74084258079529,0.0,0.596261382102966,0.0,1.0,1.70748269557953,0.0
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,2.4375958442688,0.0,0.0,0.0,0.0,3.32194495201111,0.0,2.10218954086304,0.0,0.0,1.0,0.0,0.0,0.229020684957504,0.0,0.0,10.1730108261108,0.0,-0.166849657893181,0.0,0.0,0.0,5.0,3.78559994697571,0.0,0.0874186158180237,0.0,1.6457142829895,0.0,-0.0502743944525719,2.64564681053162,0.0,0.00845868326723576,0.0,0.75,4.39823865890503,4.32963848114014,6.58242130279541,0.0,9.29214859008789,0.0,0.0,6.112717628479,0.0,5.18173933029175,0.0,0.0,0.696422219276428,0.0,0.0,0.0,0.0,4.12279510498047,1159.0400390625,0.0,0.0430331490933895,0.0,0.139915004372597,0.0,3.3086109161377,0.0,0.63245552778244,0.20159113407135,0.0,2.57244825363159,0.25,0.365496009588242,179.0,0.0,1.60819208621979,0.0,0.0,1.0,0.0,1.0239018201828,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,327.0,0.348110347986221,1.34123075008392,0.0,0.0,4.90689039230347,0.0,0.0,0.0,1.74706780910492,0.0,0.0,0.0,0.325713992118835,0.713029801845551,0.0,0.0,0.0,5.0,0.0,16.4399528503418,0.0,0.0,0.0,18.3294811248779,0.0,0.0,1100.97204589844,27.5756320953369,1.0,0.0,0.0,0.0,0.0,1327.65844726562,1.0,0.0,26.5203971862793,53.7000007629395,1949.24035644531,19.3570995330811,0.428571432828903,0.333333343267441,0.0,1782.12927246094,1.0,0.0,0.0,2.0,1265.52514648438,24.0,0.0,0.0,0.0,3.50243234634399,0.0,0.0,0.0,10.4138488769531,0.0,0.0,7.25402021408081,9.28120708465576,0.0,0.0,1.0,1.09929239749908,1.0,6.81375741958618,0.0,4.0,0.0,0.0,5.91291666030884,0.0,0.275377541780472,0.0,0.0,5.11854648590088,84.0,0.0,0.0,0.0,4.41153478622437,0.0,1.55711317062378,0.0,4.0,3.02995777130127,0.0
-InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,1.20248794555664,0.0,0.0,0.0,0.0,1.29132580757141,0.915581583976746,2.03116941452026,0.0,0.0,1.0,0.961124539375305,0.0,0.50238025188446,0.0,0.0,19.3263893127441,0.0,-0.221480742096901,0.0,0.0,0.0,6.0,9.474609375,0.0,0.0566688515245914,2.0,6.09418296813965,0.0,-0.0251564923673868,2.97902989387512,0.0,-0.237091109156609,0.0,0.571428596973419,4.71232175827026,6.85050106048584,6.54292392730713,0.0,13.2485637664795,0.0,0.0,7.92295074462891,0.0,5.86755847930908,0.0,0.0,0.593818306922913,0.0,0.0,0.0,0.0,3.8482723236084,1610.05004882812,0.0,0.0,4.0,0.0514953620731831,0.0,2.60223650932312,0.0,0.0,0.020833333954215,0.0,1.63662099838257,0.0,0.0410786978900433,394.0,2.0,1.02842080593109,0.0,2.0,0.0,0.0,0.607528865337372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1150.0,0.0555555559694767,1.96161246299744,0.0,0.0,5.52356195449829,0.0,0.0,0.0,1.85735380649567,0.0,0.0,7.0,0.753388583660126,0.182469829916954,0.0,0.0,0.0,7.0,0.0,26.8723449707031,0.0,0.0,0.0,25.9925518035889,0.0,0.0,1420.90490722656,36.0953903198242,2.0,0.0,2.0,0.0,0.0,1596.63195800781,0.0,0.0,39.317195892334,,2070.67895507812,43.0879402160645,0.363636374473572,0.0,0.0,2223.32202148438,0.0,0.0,0.0,0.0,2203.03784179688,35.0,0.0,0.0,0.0,12.6179504394531,0.0,0.0,0.0,16.8196258544922,0.0,0.0,10.9692344665527,19.1938896179199,0.0,0.0,1.0,1.60959541797638,0.0,9.87381267547607,0.0,1.0,0.0,0.0,7.36281681060791,0.0,0.248005643486977,1.0,0.0,6.05602502822876,112.0,2.0,0.0,0.0,4.41576480865479,0.0,0.956941246986389,0.0,1.0,3.05402445793152,0.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.27869057655334,0.0,0.0,0.0,0.0,1.53364551067352,0.0,1.32471287250519,0.0,0.0,0.0,0.0,0.0,0.0893483683466911,0.0,0.0,12.4567470550537,0.0,-0.0188184101134539,0.0,0.0,0.0,0.0,5.10416650772095,0.0,-0.0431985817849636,0.0,2.83111119270325,0.0,0.0187403708696365,3.11453151702881,0.0,0.00408648420125246,0.0,0.800000011920929,3.48781371116638,5.26933193206787,4.9586329460144,0.0,9.88658905029297,0.0,0.0,5.43731164932251,0.0,4.28698444366455,0.0,0.0,0.660660147666931,0.0,0.0,0.0,0.0,2.98888921737671,489.040008544922,0.111111111938953,0.0,6.0,0.136886715888977,0.0,1.7744802236557,0.0,0.0,0.0481125228106976,0.0,1.23432004451752,0.0,0.106388509273529,230.0,2.0,0.65843939781189,0.0,0.0,0.0,0.0,0.351151168346405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,440.0,0.136082768440247,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.764797151088715,0.350732952356339,0.0,0.0,0.0,0.0,0.0,32.1454849243164,0.0,0.0,0.0,21.2358455657959,0.0,0.0,1160.93017578125,32.4716911315918,0.0,0.0,6.0,0.0,0.0,1333.83264160156,0.0,0.0,37.3562355041504,52.0400009155273,1811.68762207031,24.1393203735352,0.444444447755814,0.0,0.0,1717.30029296875,0.0,0.0,0.0,0.0,1185.3466796875,24.0,0.0,0.0,0.0,5.46963167190552,0.0,0.0,0.0,11.7067422866821,0.0,0.0,7.57538747787476,15.0080585479736,0.0,0.0,0.0,1.27614235877991,0.0,7.05539989471436,0.0,0.0,0.0,0.0,5.94414329528809,2.0,0.416666656732559,0.0,0.0,4.03467750549316,82.0,0.0,0.0,0.0,3.39886808395386,0.0,1.29506874084473,0.0,0.0,2.18593811988831,2.0
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.785671353340149,0.0,0.0,0.0,0.0,0.817220211029053,0.0909090936183929,1.55467653274536,0.0,0.0,2.0,0.0,0.0,0.322217762470245,0.0,0.0,16.3718814849854,0.0,-0.109046876430511,0.0,0.0,0.0,0.0,7.85204076766968,0.0,-0.0912425741553307,1.0,5.37890625,0.0,0.0260024257004261,2.44462609291077,0.0,0.0210224129259586,0.0,1.0,3.30553245544434,3.53414916992188,4.32414865493774,0.0,11.2913408279419,0.0,0.0,6.13155937194824,0.0,4.40067672729492,0.0,0.0,0.548010885715485,0.0,0.0,0.0,0.0,2.57810139656067,916.049987792969,0.0,0.0,2.0,0.0152145158499479,0.0,1.63689124584198,0.0,0.0,0.0518340393900871,0.0,1.06548058986664,0.0,0.0709469616413116,391.0,1.0,0.456870913505554,0.0,1.0,0.0,0.0,0.234230920672417,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,951.0,0.151374712586403,2.57361125946045,0.0,0.0,5.32192802429199,0.0,0.0,0.0,2.53430151939392,0.0,0.0,11.0,0.70773708820343,0.302046418190002,0.0,0.0,0.0,0.0,0.0,22.6289024353027,0.0,0.0,0.0,22.6889133453369,0.0,0.0,1182.14709472656,31.04541015625,4.0,0.0,4.0,0.0,0.0,1322.13305664062,0.0,0.0,29.2115936279297,74.0500030517578,1709.84033203125,23.8792247772217,0.5,0.965489387512207,0.0,1574.400390625,0.0,0.0,0.0,1.0,1222.34228515625,26.0,0.0,2.0,0.0,5.61419296264648,0.0,0.0,0.0,14.5351696014404,0.0,0.0,9.54171371459961,12.8350505828857,0.0,0.0,1.0,1.50754058361053,0.0,8.74923896789551,0.0,2.0,0.0,0.0,6.34143400192261,0.0,0.117851130664349,0.0,0.0,4.92477178573608,98.0,3.0,0.0,0.0,4.02929449081421,0.0,0.708948850631714,0.0,0.0,2.28259062767029,0.0
-InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,2.07565832138062,0.0,0.0,0.0,0.0,2.1419529914856,1.44224953651428,1.63835000991821,0.0,0.0,0.0,0.503952622413635,0.0,0.647244513034821,0.0,0.0,17.3553714752197,0.0,-0.251453310251236,0.0,0.0,0.0,1.0,7.05078125,0.0,-0.0184305366128683,1.0,4.48753452301025,0.0,-0.0321527756750584,3.98825263977051,0.0,0.1481923609972,0.0,1.0,6.10385227203369,5.79836463928223,7.33956098556519,0.0,11.7524185180664,0.0,0.0,6.89382648468018,0.0,5.37824773788452,0.0,1.0,0.922211050987244,0.0,0.0,0.0417188480496407,0.0,3.54459095001221,669.090026855469,0.0,0.039283711463213,5.0,0.195802465081215,0.0,2.42661547660828,0.0,0.16666667163372,0.0486111119389534,0.0120431939139962,1.357297539711,0.0,0.0764097943902016,341.0,0.0,0.848384916782379,0.0,3.0,1.0,0.0,0.414886564016342,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,939.0,0.157617628574371,0.0,0.0,0.0,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.226860836148262,0.0,0.0,0.0,8.0,0.0,39.4328269958496,0.0,0.0,0.0,34.5085258483887,0.0,0.0,1500.37390136719,44.8883018493652,1.0,0.0,5.0,0.0,0.0,1738.45886230469,0.0,0.0,48.3308639526367,131.009994506836,2465.10302734375,50.9665107727051,0.5,0.0,0.0,2361.29223632812,0.0,0.0,0.0,1.0,2088.92358398438,30.0,0.0,0.0,0.0,4.50480794906616,0.0,0.0,0.0,15.6209554672241,0.0,0.0,9.78671264648438,11.0896501541138,0.0,1.0,1.0,2.55978560447693,0.0,9.81699085235596,0.0,2.0,0.288675129413605,0.0,6.88214731216431,1.0,0.641010880470276,0.0,0.0,5.63892364501953,108.0,0.0,0.117851130664349,0.0,3.65180683135986,0.0,1.59498012065887,0.0,0.0,3.02327489852905,1.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.259733587503433,0.0,,0.0,,0.316126346588135,0.0,0.0,,,0.0,0.0,,0.0410009883344173,,,6.125,0.0,-0.0123502882197499,0.0,0.0,,0.0,2.51999998092651,,-0.00201437715440989,,1.79999995231628,0.0,-0.0010634494246915,0.816496610641479,,-0.0180799681693316,,0.666666686534882,0.760079681873322,0.333333343267441,1.13807117938995,0.0,5.0206446647644,,,2.67698907852173,0.0,1.98798704147339,0.0,,0.285207271575928,,0.0,0.0,,1.12198138237,140.020004272461,0.0,0.0,2.0,0.0,0.0,0.588768482208252,,0.0,0.0277777779847383,0.0,0.440440118312836,0.0,0.0475345477461815,58.0,0.0,0.095069095492363,0.0,,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,,0.0,62.0,0.0833333358168602,0.0,,0.0,4.0,0.0,,,0.0,0.0,,6.0,0.606096148490906,0.16666667163372,0.0,,0.0,0.0,0.0,16.0727424621582,0.0,,,10.1179227828979,,0.0,411.37646484375,14.2358455657959,0.0,,4.0,,,436.046875,0.0,0.0,11.2358455657959,26.0200004577637,513.993774414062,4.11792278289795,0.400000005960464,0.0,,341.955291748047,0.0,,,0.0,91.2741775512695,7.0,,,,3.30192732810974,,,,5.98312759399414,,0.0,3.78769373893738,5.65685415267944,,,0.0,0.577350258827209,,3.3650438785553,0.0,0.0,0.0,,2.30453038215637,,0.0,,,1.4267463684082,36.0,0.0,0.0,,1.30473780632019,,0.329329013824463,0.0,0.0,0.333333343267441,1.0
-InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.467215806245804,0.0,0.0,0.0,0.0,0.335009455680847,0.5,0.948197484016418,0.0,0.0,0.0,0.769800364971161,0.0,0.384612798690796,0.0,0.0,12.4567470550537,0.0,-0.223581165075302,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.0150659997016191,0.0,3.49519896507263,0.0,0.0737346485257149,2.20265746116638,0.0,-0.0975982919335365,0.0,1.0,2.69782185554504,1.67667174339294,2.65268397331238,0.0,7.96695804595947,0.0,0.0,4.34862756729126,0.0,2.96327424049377,0.0,0.0,0.292378187179565,0.0,0.0,0.0,0.0,1.82003450393677,385.079986572266,0.0,0.0634834766387939,2.0,0.00878410506993532,0.0,1.13094091415405,0.0,0.816496610641479,0.0665981099009514,0.0,0.561413705348969,0.111111111938953,0.0508730337023735,263.0,0.0,0.282019346952438,0.0,2.0,0.0,0.16666667163372,0.143174961209297,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,501.0,0.352559179067612,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.85076892375946,0.385379761457443,0.0,0.0,0.0,0.0,0.0,20.5378284454346,0.0,0.0,0.0,20.4876003265381,0.0,0.0,710.829162597656,28.8121356964111,1.0,0.0,2.0,0.0,0.0,805.696960449219,1.0,0.0,21.0682201385498,116.099998474121,1052.47607421875,16.6572933197021,0.5,0.5,0.0,752.099243164062,0.28571429848671,0.0,0.0,2.0,629.535461425781,17.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,1.0,11.5436058044434,0.0,0.0,7.64786720275879,6.47436809539795,0.0,1.0,1.0,1.1969233751297,0.0,7.04477453231812,0.0,1.0,0.0,0.0,5.31117725372314,0.0,0.16666667163372,1.0,0.0,4.03987169265747,80.0,2.0,0.0,0.0,2.62366986274719,0.0,0.427911877632141,0.0,1.0,1.63940668106079,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.104964628815651,0.0,0.0,0.0,0.0,0.0304290316998959,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.191603675484657,0.0,0.0,7.0,0.0,-0.126738503575325,0.0,0.0,0.0,2.0,4.16666650772095,0.0,0.0497499071061611,0.0,3.83999991416931,0.0,-0.013542870990932,0.492799282073975,0.0,-0.00483899237588048,0.0,0.666666686534882,0.40824830532074,0.0,0.20412415266037,0.0,4.42437601089478,0.0,0.0,2.27543449401855,0.0,1.34323561191559,0.0,0.0,0.105409257113934,0.0,0.0,0.0,0.0,0.61719936132431,214.029998779297,0.0,0.0,0.0,0.0,0.0,0.310903519392014,0.0,0.0,0.0,0.0,0.0527046285569668,1.0,0.0,45.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.0,0.0,1.5,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.728318989276886,0.0,0.0,0.0,0.0,1.0,0.0,8.49444484710693,0.0,0.0,0.0,7.02445030212402,0.0,0.0,228.729232788086,7.05202198028564,0.0,0.0,0.0,0.0,0.0,214.927444458008,0.0,0.0,6.21792840957642,46.3300018310547,202.936859130859,3.49827718734741,0.400000005960464,0.0,0.0,144.528701782227,0.0,0.0,0.0,0.0,75.9735717773438,5.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,5.69867038726807,0.0,0.0,3.30806040763855,0.0,0.0,0.0,0.0,0.288675129413605,1.0,2.30209517478943,0.0,2.0,0.0,0.0,1.47839784622192,0.0,0.0,0.0,0.0,0.696923434734344,24.0,1.0,0.0,0.0,0.20412415266037,0.0,0.117568746209145,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,2.31747794151306,0.0,0.0,0.0,0.0,2.80166482925415,0.0,2.06396985054016,0.0,0.0,1.0,0.0,0.0,0.134582966566086,0.0,0.0,10.1730108261108,0.0,-0.0549320131540298,0.0,0.0,0.0,1.0,3.78559994697571,0.0,0.000202594863367267,0.0,1.6457142829895,0.0,-0.0541762560606003,2.48997497558594,0.0,0.0489830821752548,0.0,0.75,4.83013200759888,7.79327058792114,6.76416397094727,0.0,8.74855899810791,0.0,0.0,5.44919443130493,0.0,4.47955465316772,0.0,0.0,0.624633312225342,0.0,0.0,0.0,0.0,3.45891118049622,814.030029296875,0.0,0.0416666679084301,2.0,0.133967250585556,0.0,2.86462330818176,0.0,0.70710676908493,0.163430035114288,0.0,1.92973959445953,0.0,0.286269396543503,182.0,1.0,1.16914987564087,0.0,0.0,1.0,0.0,0.652275443077087,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,324.0,0.350916475057602,1.05421149730682,0.0,0.0,4.90689039230347,0.0,0.0,0.0,2.44948983192444,0.0,0.0,5.0,0.583987653255463,0.691662490367889,0.0,0.0,0.0,3.0,0.0,16.079963684082,0.0,0.0,0.0,17.8309268951416,0.0,0.0,1100.22790527344,26.6894702911377,1.0,0.0,4.0,0.0,0.0,1331.48156738281,1.0,0.0,25.3294811248779,,1964.38366699219,21.7170867919922,0.428571432828903,0.25,0.0,1803.90026855469,0.0,0.0,0.0,2.0,1333.04040527344,24.0,0.0,0.0,0.0,4.28426074981689,0.0,0.0,0.0,10.4138488769531,0.0,0.0,7.25402021408081,10.8581981658936,0.0,0.0,1.0,1.10490465164185,0.0,6.83538341522217,0.0,1.0,0.0,0.0,5.74842691421509,0.0,0.247525274753571,0.0,0.0,5.47612047195435,84.0,0.0,0.0,0.0,4.23943901062012,0.0,1.37471485137939,0.0,3.0,3.06746768951416,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0706992447376251,0.0,0.0,5.0,0.0,-0.0160443913191557,0.0,0.0,0.0,0.0,1.0,0.0,-0.0193052291870117,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.94721364974976,0.0,0.0,1.72360682487488,0.0,2.17082047462463,0.0,0.0,1.17082035541534,0.0,0.0,0.223606795072556,0.0,0.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.981486797332764,0.0,3.0,0.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,0.0,4.33209180831909,0.0,0.0,154.24462890625,6.99627590179443,0.0,0.0,0.0,0.0,0.0,141.682571411133,0.0,1.0,0.0,20.2299995422363,159.966644287109,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.134521722793579,0.0,0.0,6.0,0.0,-0.0448405742645264,0.0,0.0,0.0,0.0,2.22222232818604,0.0,-0.0672608613967896,0.0,3.0,0.0,0.0448405742645264,1.33333337306976,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,5.53557348251343,0.0,0.0,2.51778674125671,0.0,2.41960763931274,0.0,0.0,0.642857134342194,0.0,0.0,0.0,0.0,1.28571426868439,5.03999996185303,0.0,0.0,0.0,0.413265317678452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.594177007675171,0.0,0.0,0.0,0.0,0.0,0.0,36.8510131835938,0.0,0.0,0.0,12.8069496154785,0.0,0.0,374.542022705078,29.2324562072754,2.0,0.0,0.0,0.0,0.0,360.666381835938,0.0,0.0,34.8510131835938,0.0,356.131713867188,0.0,0.333333343267441,0.0,0.0,182.736328125,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,2.64273452758789,0.0,0.0,0.0,2.0,0.666666686534882,0.0,2.48803377151489,0.0,0.0,0.0,0.0,1.33333337306976,4.0,0.333333343267441,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.26715743541718,0.0,,0.0,,1.17672204971313,0.0,0.111111111938953,,,0.0,0.0,,0.150273352861404,,,8.10000038146973,0.0,-0.0175785459578037,0.0,0.0,,0.0,2.93877553939819,,-0.0557856149971485,,1.75,0.0,-0.0263081453740597,2.00613451004028,,0.000335392367560416,,0.666666686534882,2.69851565361023,3.53277564048767,3.27736973762512,0.0,7.00359439849854,,,3.57914757728577,0.0,2.9688777923584,0.0,,0.572210788726807,,0.0,0.0,,1.77611458301544,79.0400009155273,0.0,0.0,4.0,0.0731925070285797,0.0,1.35156226158142,,0.0,0.020833333954215,0.0,0.493614852428436,0.0,0.0801852867007256,76.0,0.0,0.306730449199677,0.0,,0.0,0.0,0.0211288556456566,,0.0,0.0,,,0.0,,0.0,,0.0,110.0,0.0555555559694767,0.0,,,4.32192802429199,0.0,,,0.0,0.0,,6.0,0.565333485603333,0.222222223877907,0.0,,0.0,0.0,0.0,33.9127311706543,0.0,,,16.1873035430908,,0.0,646.325500488281,26.3746089935303,0.0,,2.0,,,719.2841796875,0.0,0.0,31.2385787963867,20.2299995422363,932.21142578125,36.3255653381348,0.400000005960464,0.0,,777.693481445312,0.0,,,,346.188537597656,13.0,,,,0.5,,,,7.72361469268799,,0.0,4.60906076431274,5.11154460906982,,,0.0,0.952529728412628,,4.39026069641113,0.0,0.0,0.0,,3.34344482421875,,0.272165536880493,,,2.35571956634521,48.0,0.0,0.0,,1.30466866493225,,0.854016959667206,0.0,0.0,0.69780433177948,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.16965363919735,0.0,,0.0,,0.12663833796978,0.5,0.235702261328697,,,0.0,0.0,,0.0571355521678925,,,7.11111116409302,0.0,0.000768145197071135,,0.0,,0.0,3.23966932296753,,-0.0163359250873327,,2.0,0.0,-0.0120759401470423,1.04044008255005,,-0.000895114382728934,,0.666666686534882,1.05473780632019,0.0,1.04044008255005,0.0,4.65046167373657,,,2.49943876266479,0.0,1.59265899658203,0.0,,0.111803397536278,,0.0,0.0,,0.967012107372284,124.029998779297,0.0,0.0,1.0,0.0124225998297334,0.0,0.549710214138031,,0.0,0.0320750139653683,0.0,0.312413334846497,0.0,0.0143443830311298,69.0,0.0,0.0692608058452606,0.0,,0.0,0.0,0.0234242789447308,,0.0,0.0,,,0.0,,0.0,,0.0,88.0,0.102062076330185,0.0,,,4.16992521286011,0.0,,,0.0,0.0,,6.0,0.563629269599915,0.0589255653321743,0.0,,0.0,0.0,0.0,10.9089260101318,0.0,,,10.2731170654297,,0.0,326.585784912109,12.7710237503052,0.0,,5.0,,,350.343994140625,,0.0,10.660737991333,34.1399993896484,409.316162109375,6.49455308914185,0.400000005960464,0.0,,301.99365234375,0.0,,,,126.101943969727,9.0,,,,6.08364343643188,,,,6.69023466110229,,0.0,4.30453062057495,3.04182171821594,,,0.0,0.5,,3.6421070098877,0.0,0.0,0.0,,2.59263896942139,,0.16666667163372,,,1.80083346366882,40.0,0.0,0.0,,1.25044357776642,,0.189957499504089,0.0,0.0,0.451184451580048,
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0981695801019669,0.0,0.0,6.0,0.0,-0.0503204874694347,0.0,0.0,0.0,2.0,5.0,0.0,-3.27980269503314e-05,0.0,5.33333349227905,0.0,0.0264205373823643,0.0,0.0,-0.0490519925951958,0.0,0.666666686534882,0.0,0.0,0.0,0.0,4.83670091629028,0.0,0.0,2.7533974647522,0.0,1.39722466468811,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.701189160346985,91.0199966430664,0.0,0.0,0.0,0.0,0.0,0.377964466810226,0.0,0.0,0.0,0.0,0.214285716414452,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.693940103054047,0.0,0.0,0.0,0.0,0.0,0.0,21.4255065917969,0.0,0.0,0.0,8.90347480773926,0.0,0.0,264.469085693359,7.90347480773926,0.0,0.0,0.0,0.0,0.0,232.870346069336,0.0,0.0,6.90347480773926,0.0,181.012573242188,5.90347480773926,0.400000005960464,0.0,0.0,128.393676757812,0.0,0.0,0.0,0.0,76.0479736328125,3.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,4.8284273147583,0.0,0.0,2.91421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,2.0,0.0,0.0,0.95710676908493,2.0,0.0,0.0,0.0,0.5,18.0,2.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.170000374317169,0.0,0.0,0.0,0.0,0.166346549987793,0.0,0.421097666025162,0.0,0.0,1.0,0.0,0.0,0.113381020724773,0.0,0.0,9.09090900421143,0.0,-0.0412385948002338,0.0,0.0,0.0,0.0,4.79289960861206,0.0,-0.0293505787849426,1.0,3.78698229789734,0.0,0.0172431971877813,0.721687853336334,0.0,-0.0010138739598915,0.0,0.75,0.760310351848602,0.333333343267441,0.953232765197754,0.0,6.28117847442627,0.0,0.0,3.33150410652161,0.0,2.13684582710266,0.0,0.0,0.183333337306976,0.0,0.0,0.0,0.0,1.12059366703033,331.029998779297,0.0,0.0,1.0,0.0,0.0,0.658139884471893,0.0,0.0,0.0320750139653683,0.0,0.42172384262085,0.0,0.0160375069826841,120.0,0.0,0.132371261715889,0.0,0.0,0.0,0.0,0.0579060614109039,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,174.0,0.102062076330185,0.869164347648621,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.0,0.0,0.0,6.0,0.735555350780487,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,12.4944448471069,0.0,0.0,0.0,12.024450302124,0.0,0.0,498.760681152344,14.7164840698242,1.0,0.0,5.0,0.0,0.0,525.131469726562,0.0,0.0,11.3843927383423,44.6199989318848,606.927917480469,7.83064794540405,0.428571432828903,1.0,0.0,476.290802001953,0.0,0.0,0.0,1.0,314.585144042969,10.0,0.0,1.0,0.0,6.08364343643188,0.0,0.0,0.0,8.10444831848145,0.0,0.0,5.2876935005188,3.58146524429321,0.0,0.0,1.0,0.61237245798111,0.0,4.47523307800293,0.0,1.0,0.0,0.0,2.87701010704041,0.0,0.0,0.0,0.0,2.04485034942627,48.0,0.0,0.0,0.0,1.65869188308716,0.0,0.183492839336395,0.0,0.0,0.739859580993652,0.0
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.646886765956879,0.0,0.0,0.0,0.0,0.592703223228455,0.0,1.12476408481598,0.0,0.0,0.0,0.5,0.0,0.295175641775131,0.0,0.0,15.3900003433228,0.0,-0.192517504096031,0.0,0.0,0.0,1.0,8.32320022583008,0.0,0.101118817925453,0.0,5.11999988555908,0.0,-0.101462237536907,1.9326856136322,0.0,0.0606726258993149,0.0,1.0,2.90577626228333,2.19251728057861,3.3189857006073,0.0,10.4518070220947,0.0,0.0,6.0038890838623,0.0,3.99876475334167,0.0,0.0,0.293393820524216,0.0,0.0,0.0,0.0,2.60123014450073,883.030029296875,0.0,0.0,3.0,0.0360843911767006,0.0,1.63279724121094,0.0,0.0,0.0598527938127518,0.0,0.984897911548615,0.0,0.0484449155628681,380.0,2.0,0.393091142177582,0.0,1.0,0.0,0.0,0.202849388122559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,850.0,0.185395404696465,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.827004849910736,0.203614637255669,0.0,0.0,0.0,0.0,0.0,20.9089260101318,0.0,0.0,0.0,21.1624603271484,0.0,0.0,1051.7412109375,27.1031150817871,1.0,0.0,9.0,0.0,0.0,1156.28894042969,0.0,0.0,26.4911079406738,52.3199996948242,1424.09289550781,22.2656688690186,0.5,0.0,0.0,1304.24255371094,0.0,0.0,0.0,0.0,973.392944335938,24.0,0.0,0.0,0.0,15.8097629547119,0.0,0.0,0.0,13.5017890930176,0.0,0.0,9.2708568572998,12.5101585388184,0.0,0.0,1.0,0.811611413955688,0.0,7.69137239456177,0.0,1.0,0.0,0.0,6.15531015396118,0.0,0.19245009124279,1.0,0.0,4.77952146530151,90.0,2.0,0.0,0.0,3.41786193847656,0.0,0.562836349010468,0.0,0.0,1.73710739612579,1.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,1.07965326309204,0.0,0.0,0.0,0.0,1.00505304336548,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.0922358259558678,0.0,0.0,8.10000038146973,0.0,-0.0105817737057805,0.0,0.0,0.0,0.0,2.93877553939819,0.0,-0.0277064293622971,0.0,1.75,0.0,-0.0334263518452644,2.00613451004028,0.0,0.0158081334084272,0.0,0.666666686534882,2.69851565361023,3.53277564048767,3.27736973762512,0.0,6.57718801498413,0.0,0.0,3.36594414710999,0.0,2.71262574195862,0.0,0.0,0.495720654726028,0.0,0.0,0.0,0.0,1.726802110672,166.039993286133,0.200000002980232,0.0,4.0,0.0944911167025566,0.0,1.10784435272217,0.0,0.0,0.020833333954215,0.0,0.439214527606964,0.0,0.0713018178939819,76.0,0.0,0.243420630693436,0.0,0.0,0.0,0.0,0.0272772368043661,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,110.0,0.0555555559694767,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.516928315162659,0.222222223877907,0.0,0.0,0.0,0.0,0.0,26.1454830169678,0.0,0.0,0.0,14.2358455657959,0.0,0.0,641.422668457031,22.4716911315918,0.0,0.0,2.0,0.0,0.0,712.739501953125,0.0,0.0,26.3562355041504,52.0400009155273,929.595031738281,23.8331432342529,0.400000005960464,0.0,0.0,777.261596679688,0.0,0.0,0.0,0.0,340.129577636719,13.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,7.72361469268799,0.0,0.0,4.60906076431274,5.11154460906982,0.0,0.0,0.0,0.952529728412628,0.0,4.39026069641113,0.0,0.0,0.0,0.0,3.34344482421875,2.0,0.272165536880493,0.0,0.0,2.35571956634521,48.0,0.0,0.0,0.0,1.30466866493225,0.0,0.859530866146088,0.0,0.0,0.69780433177948,2.0
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.679357886314392,0.0,0.0,0.0,0.0,0.499705821275711,0.650697648525238,0.70243114233017,0.0,0.0,1.0,0.0,0.0,0.306486457586288,0.0,0.0,12.0714282989502,0.0,-0.209602192044258,0.0,0.0,0.0,1.0,5.77777767181396,0.0,0.154275611042976,1.0,3.96000003814697,0.0,-0.178969472646713,1.76964461803436,0.0,0.152727723121643,0.0,0.800000011920929,2.23134541511536,1.19055080413818,2.29900169372559,0.0,8.11455249786377,0.0,0.0,4.55452919006348,0.0,3.1928083896637,0.0,0.0,0.382312327623367,0.0,0.0,0.0,0.0,2.06448912620544,347.079986572266,0.0,0.079056940972805,0.0,0.0263523142784834,0.0,1.3185099363327,0.0,0.0,0.0748838111758232,0.0,0.591188848018646,0.0,0.0663094148039818,190.0,0.0,0.329299509525299,0.0,2.0,0.0,0.0,0.137019068002701,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,340.0,0.151374712586403,0.755928933620453,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.635903894901276,0.0,0.0,0.0,0.947712481021881,0.232307806611061,0.0,0.0,0.0,0.0,0.0,23.89111328125,0.0,0.0,0.0,19.9418907165527,0.0,0.0,745.854064941406,29.7742938995361,3.0,0.0,0.0,0.0,0.0,829.302612304688,0.0,0.0,24.4680519104004,131.570007324219,1041.14135742188,22.2126979827881,0.444444447755814,1.19055080413818,0.0,783.014221191406,0.721124768257141,0.0,0.0,2.0,673.388610839844,15.0,0.0,1.0,0.0,0.16666667163372,0.0,0.0,1.0,10.5520420074463,0.0,0.0,6.63022899627686,2.22550916671753,0.0,0.0,2.0,0.992799282073975,0.0,5.8127236366272,0.0,2.0,0.0,0.0,4.0417742729187,0.0,0.16666667163372,0.0,0.0,3.11289405822754,64.0,1.0,0.0,0.0,1.78974807262421,0.0,0.62237012386322,0.0,0.0,1.25572001934052,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.237054884433746,0.0,0.0,0.0,0.0,0.149319648742676,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.128436282277107,0.0,0.0,6.125,0.0,-0.0649667978286743,0.0,0.0,0.0,1.0,3.11111116409302,0.0,0.0126920975744724,0.0,1.79999995231628,0.0,-0.046887319535017,0.492799282073975,0.0,0.050220463424921,0.0,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,5.09761476516724,0.0,0.0,2.91575193405151,0.0,1.76216542720795,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1.18570220470428,140.020004272461,0.0,0.0,1.0,0.0,0.0,0.635264992713928,0.0,0.0,0.0248451996594667,0.0,0.346842378377914,0.0,0.0175682101398706,60.0,1.0,0.104142971336842,0.0,0.0,0.0,0.0,0.0398409552872181,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.0,0.102062076330185,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.795129299163818,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,16.0727424621582,0.0,0.0,0.0,10.2841081619263,0.0,0.0,378.303131103516,11.2841081619263,0.0,0.0,4.0,0.0,0.0,392.944763183594,0.0,0.0,11.2358455657959,,439.270172119141,7.39401006698608,0.400000005960464,0.0,0.0,318.197357177734,0.0,0.0,0.0,0.0,117.465454101562,7.0,0.0,0.0,0.0,4.94145393371582,0.0,0.0,0.0,5.81999111175537,1.0,0.0,3.9318516254425,3.49413561820984,0.0,0.0,2.0,0.20412415266037,0.0,2.91228413581848,0.0,1.0,0.0,0.0,2.30209517478943,1.0,0.0,0.0,0.0,1.59538793563843,34.0,0.0,0.0,0.0,1.10517168045044,0.0,0.254376620054245,0.0,0.0,0.348461717367172,0.0
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,1.75660884380341,0.0,0.0,0.0,0.0,1.83521401882172,0.0,1.67757701873779,0.0,0.0,3.0,0.0,0.0,0.346744775772095,0.0,0.0,16.3718814849854,0.0,-0.188120171427727,0.0,0.0,0.0,2.0,7.85204076766968,0.0,-0.10517455637455,0.0,4.4963264465332,0.0,0.245501697063446,3.11048603057861,0.0,-0.151039093732834,0.0,0.800000011920929,4.81978893280029,0.5,6.19167804718018,0.0,12.4130411148071,0.0,0.0,6.88461875915527,2.0,5.26598930358887,0.0,0.0,0.844265997409821,0.0,0.0,0.0510310381650925,0.0,3.40756368637085,1469.03002929688,0.0,0.0,2.0,0.164501041173935,0.0,2.13865041732788,0.0,0.0,0.0569202154874802,0.0301865022629499,1.34826695919037,0.0,0.0284601077437401,296.0,1.0,0.753823935985565,0.0,0.0,1.0,0.0,0.417979627847672,0.0,0.0,0.721124768257141,0.0,0.0,0.0,0.0,0.0,0.0,0.0,805.0,0.20412415266037,6.18994092941284,0.0,0.0,5.32192802429199,0.0,0.0,0.0,1.44224953651428,0.0,0.0,9.0,0.764633178710938,0.102062076330185,1.02598559856415,0.0,0.0,0.0,0.0,21.4944458007812,0.0,0.0,0.0,22.4951095581055,0.0,0.0,1293.85888671875,29.9931087493896,0.0,0.0,9.0,0.0,0.0,1473.40588378906,0.0,1.0,31.6017646789551,,1993.0341796875,30.6572933197021,0.444444447755814,0.0,0.0,2063.79077148438,0.16666667163372,0.0,0.0,0.0,1865.08801269531,29.0,0.0,0.0,0.0,14.7575902938843,0.0,0.0,0.0,14.4244394302368,1.0,0.0,9.62684535980225,8.09352588653564,0.0,0.0,1.0,1.3896895647049,1.0,8.46176147460938,4.03263092041016,3.0,0.117851130664349,0.0,6.5725212097168,0.0,0.488641947507858,1.0,0.0,5.15690183639526,98.0,0.0,0.117851130664349,0.0,3.91883778572083,0.0,1.46302545070648,0.0,0.0,2.37833142280579,0.0
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,2.05324554443359,0.0,0.0,0.0,0.0,2.3294997215271,0.5,1.88826680183411,0.0,0.0,2.0,0.0,1.0,0.461895674467087,0.0,0.0,17.3553714752197,0.0,-0.270260214805603,0.0,0.0,0.0,2.0,8.0222225189209,0.0,0.112469278275967,1.0,5.28979587554932,0.0,-0.148052766919136,2.97171974182129,0.0,0.0131403030827641,0.0,0.833333313465118,4.24176168441772,6.06963872909546,5.58577871322632,0.0,13.4622783660889,0.0,0.0,8.07812786102295,0.0,6.46521902084351,0.0,0.0,0.885725677013397,0.0,0.0,0.0,0.0,4.48858690261841,1180.06994628906,0.0,0.0,3.0,0.104443646967411,0.0,3.10524916648865,0.0,0.0,0.0535190440714359,0.0,2.03520154953003,0.0,0.141539007425308,372.0,2.0,1.23654365539551,0.0,1.0,0.0,0.0,0.73370498418808,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,996.0,0.136082768440247,2.35995244979858,0.0,0.0,5.39231729507446,0.0,0.0,0.0,3.82938742637634,0.0,0.0,4.0,0.794741094112396,0.348461717367172,0.0,0.0,0.0,1.0,0.0,37.469409942627,0.0,0.0,0.0,28.9526023864746,0.0,0.0,1548.83410644531,43.2802772521973,2.0,0.0,3.0,0.0,0.0,1760.39465332031,0.0,0.0,43.0176963806152,99.0199966430664,2330.14379882812,42.5695838928223,0.454545468091965,1.19055080413818,0.0,2270.53857421875,0.0,0.0,0.0,2.0,1917.17565917969,29.0,0.0,1.0,0.0,2.64142823219299,0.0,0.0,0.0,15.4054126739502,0.0,0.0,9.95239734649658,10.0409135818481,0.0,0.0,2.0,1.69999074935913,0.0,9.27861309051514,0.0,4.0,0.0,0.0,6.80193853378296,1.0,0.232307806611061,0.0,0.0,5.34840679168701,104.0,0.0,0.0,0.0,4.09283113479614,0.0,1.56612730026245,0.0,2.0,2.72409915924072,0.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,2.7196581363678,0.0,0.0,0.0,0.0,2.08707451820374,0.0,0.457924485206604,0.0,0.0,4.0,0.0,1.0,0.270436882972717,0.0,0.0,15.0,0.0,-0.176664143800735,0.0,0.0,0.0,1.0,7.30246925354004,0.0,0.102736130356789,0.0,5.5844874382019,0.0,-0.0442922785878181,2.33555483818054,0.0,-0.0499658472836018,0.0,1.0,3.84056162834167,2.06597971916199,3.06901097297668,0.0,11.7871513366699,0.0,0.0,6.59575653076172,0.0,5.33560943603516,0.0,0.0,0.934191823005676,0.0,0.0,0.0,0.0,3.46485090255737,751.049987792969,0.0,0.0,0.0,0.186338990926743,0.0,2.50234699249268,0.0,0.0,0.0,0.0,1.01769816875458,0.0,0.0,178.0,0.0,0.536179959774017,0.0,1.0,0.0,0.0,0.455838233232498,0.0,0.0,1.88988161087036,0.0,0.0,0.0,0.0,0.0,0.0,0.0,400.0,0.0,1.35224676132202,0.0,0.0,4.90689039230347,0.0,0.0,0.0,5.90230369567871,0.0,0.0,1.0,0.835291862487793,0.0,0.0,0.0,0.0,2.0,0.0,37.6877174377441,0.0,0.0,0.0,22.0736923217773,0.0,0.0,1114.06591796875,31.4130687713623,2.0,0.0,0.0,0.0,0.0,1184.10205078125,0.0,0.0,41.7168121337891,45.6100006103516,1424.826171875,36.3380279541016,0.5,0.0,0.0,1404.98803710938,0.0,0.0,0.0,0.0,1221.47668457031,19.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,12.0080718994141,0.0,0.0,6.89595317840576,2.78708958625793,0.0,0.0,1.0,1.30215513706207,1.0,6.13343811035156,0.0,5.0,0.0,0.0,4.00839757919312,2.0,0.300789654254913,0.0,0.0,3.02791547775269,64.0,1.0,0.0,0.0,1.06264662742615,0.0,1.73027491569519,0.0,2.0,0.597793281078339,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0662912577390671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.143685355782509,0.0,0.0,4.16666650772095,0.0,-0.117957346141338,0.0,0.0,0.0,1.0,1.63265311717987,0.0,0.0580769814550877,0.0,0.979591846466064,0.0,-0.0119623141363263,0.40824830532074,0.0,0.0,0.0,0.5,0.433012694120407,0.0,0.0,0.0,3.20710682868958,0.0,0.0,1.70710682868958,0.0,1.03033006191254,0.0,0.0,0.0625,0.0,0.0,0.0,0.0,0.566941738128662,114.040000915527,0.0,0.0441941730678082,0.0,0.0,0.0,0.309359222650528,0.0,1.31037068367004,0.0220970865339041,0.0,0.0441941730678082,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.610322535037994,0.0,0.0,0.0,0.0,0.0,0.0,7.43995237350464,0.0,0.0,0.0,7.19091415405273,0.0,0.0,212.850067138672,8.77232265472412,1.0,0.0,0.0,0.0,0.0,221.123748779297,1.0,0.0,2.52617335319519,59.939998626709,248.555191040039,0.0,0.333333343267441,1.88988161087036,0.0,56.8419914245605,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,2.8938467502594,0.5,0.0,0.0,0.0,0.288675129413605,0.0,2.38962864875793,0.0,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,26.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0754441767930984,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.279180258512497,0.0,0.0,3.20000004768372,0.0,-0.147235631942749,0.0,0.0,0.0,2.0,1.0,0.0,0.0507485680282116,0.0,0.444444447755814,0.0,-0.0431030578911304,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.73071002960205,0.0,0.0,1.55047678947449,0.0,0.970470190048218,0.0,0.0,0.0589255653321743,0.0,0.102062076330185,0.0,0.0,0.569235920906067,61.0200004577637,0.0,0.0416666679084301,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.536478757858276,0.0,0.0,0.0,0.0,1.0,0.0,6.54893827438354,0.0,0.0,0.0,5.99627590179443,0.0,0.0,102.42520904541,5.43865299224854,1.0,0.0,0.0,0.0,0.0,106.721130371094,0.0,0.0,1.33209192752838,26.2999992370605,77.1804733276367,0.0,0.333333343267441,0.0,0.0,15.5250473022461,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,2.3938467502594,1.41421353816986,0.0,0.0,1.0,0.288675129413605,0.0,2.03607535362244,0.0,1.0,0.0,0.0,1.39384686946869,0.0,0.0,1.0,0.0,0.40824830532074,22.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,2.13516902923584,0.0,0.0,0.0,0.0,2.20566248893738,0.5,1.38413953781128,,0.0,2.0,0.666666686534882,0.0,0.428459763526917,0.0,0.0,14.4099721908569,0.0,-0.172083809971809,0.0,0.0,0.0,1.0,4.83555555343628,0.0,-0.156778424978256,1.0,3.32179927825928,0.0,0.15294186770916,4.65575790405273,0.0,0.00575218442827463,0.0,1.0,4.4578537940979,1.77103018760681,5.38220500946045,0.0,11.6253547668457,0.0,0.0,6.3803915977478,2.77290391921997,6.54668951034546,0.20412415266037,0.0,2.25885272026062,0.0,0.564972102642059,0.364507406949997,0.0,3.6277871131897,783.049987792969,0.0,0.231455028057098,2.0,0.248154699802399,0.0,1.9515814781189,0.0,0.0,0.363080412149429,0.0186339002102613,1.29303812980652,0.0,0.332137167453766,292.0,1.0,0.654129087924957,0.20412415266037,1.0,2.0,0.0,0.438279777765274,,0.526099443435669,0.5,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,660.0,0.534517824649811,1.99053585529327,0.0,0.0,5.16992521286011,0.0,0.0,0.0,2.00788974761963,0.0,0.0,5.0,0.855293333530426,0.611966192722321,1.41421353816986,0.0,0.0,2.0,0.0,35.7489128112793,0.142857149243355,0.0,0.0,24.2318420410156,0.0,0.0,1129.82739257812,45.6188163757324,1.0,0.0,4.0,0.0,0.0,1334.72595214844,0.0,2.0,31.4449653625488,46.5299987792969,1690.16064453125,28.8032245635986,0.5,0.0,0.0,1475.34790039062,0.0,0.0,0.0,0.0,1248.18127441406,24.0,0.0,0.0,0.0,4.25141477584839,0.0,0.0,0.0,13.5520420074463,0.0,0.0,8.22198104858398,8.66465663909912,0.0,0.0,1.0,2.87827062606812,0.0,8.92741012573242,3.04661583900452,2.0,0.40824830532074,0.0,6.22370290756226,2.0,0.873700141906738,1.0,0.0,3.81488442420959,98.0,0.0,0.20412415266037,0.0,3.0507926940918,0.0,2.33361291885376,0.0,1.0,1.79766476154327,0.0
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.371276557445526,0.0,0.0,0.0,0.0,0.387579053640366,1.16340255737305,0.638022303581238,,0.0,0.0,0.0,0.0,0.318831235170364,0.0,0.0,11.0769233703613,0.0,-0.13157656788826,0.0,0.0,0.0,0.0,5.02422142028809,0.0,-0.0491743870079517,3.0,3.70370364189148,0.0,0.0268169119954109,1.8026887178421,0.0,0.0216596145182848,0.0,1.0,1.80753147602081,2.10257887840271,2.51422595977783,0.0,6.63664054870605,0.0,0.0,3.52366209030151,0.0,2.41972279548645,0.0,0.0,0.27802911400795,0.0,0.0,0.0,0.0,1.4178307056427,285.040008544922,0.0,0.0,3.0,0.0166666675359011,0.0,0.811644434928894,0.0,0.0,0.0240562614053488,0.0,0.520403027534485,0.0,0.0354054644703865,157.0,1.0,0.213545233011246,0.0,1.0,0.0,0.0,0.0839137211441994,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,270.0,0.0680413842201233,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.731381952762604,0.184195280075073,0.0,0.0,0.0,0.0,0.0,16.0978755950928,0.0,,0.0,14.3283681869507,0.0,0.0,593.827270507812,19.7670211791992,1.0,0.0,3.0,0.0,0.0,652.186828613281,0.0,0.0,17.7670211791992,77.7600021362305,816.09326171875,11.6604595184326,0.5,0.0,,706.653442382812,0.0,0.0,0.0,0.0,450.573394775391,15.0,0.0,0.0,0.0,4.55655384063721,0.0,0.0,0.0,9.84493541717529,0.0,0.0,6.09222412109375,9.3907413482666,0.0,0.0,1.0,1.08377695083618,0.0,5.60484266281128,0.0,0.0,0.0,0.0,3.85904479026794,0.0,0.16666667163372,0.0,0.0,2.49027848243713,60.0,2.0,0.0,0.0,2.07856464385986,0.0,0.391465961933136,0.0,0.0,1.142218708992,0.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.569400668144226,0.0,0.0,0.0,0.0,0.627074122428894,0.0,0.811929047107697,0.0,0.0,0.0,0.5,0.0,0.244870468974113,0.0,0.0,7.63888883590698,0.0,-0.141916289925575,0.0,0.0,0.0,2.0,3.1640625,0.0,0.0529459789395332,0.0,1.60000002384186,0.0,-0.0294161457568407,1.29197371006012,0.0,-0.00431009288877249,0.0,1.0,1.95425176620483,1.65096366405487,2.71106457710266,0.0,6.04011106491089,0.0,0.0,3.64682960510254,0.0,2.58179330825806,0.0,0.0,0.219913199543953,0.0,0.0,0.0,0.0,1.79486393928528,290.019989013672,0.0,0.0,2.0,0.0240562614053488,0.0,1.22033607959747,0.0,0.0,0.0532932952046394,0.0,0.839010834693909,0.0,0.0708615332841873,108.0,1.0,0.366250514984131,0.0,1.0,0.0,0.0,0.177149802446365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,144.0,0.151374712586403,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.860635697841644,0.282117545604706,0.0,0.0,0.0,2.0,0.0,12.5489377975464,0.0,0.0,0.0,12.9962759017944,0.0,0.0,552.516235351562,18.1028366088867,1.0,0.0,4.0,0.0,0.0,629.067138671875,0.0,0.0,15.6604595184326,26.2999992370605,830.081115722656,8.99627590179443,0.5,0.0,0.0,700.335083007812,0.0,0.0,0.0,0.0,352.019012451172,14.0,0.0,0.0,0.0,6.63197565078735,0.0,0.0,0.0,7.68179845809937,0.0,0.0,5.36017322540283,8.44211196899414,0.0,0.0,1.0,0.622008442878723,0.0,4.72284078598022,0.0,0.0,0.0,0.0,3.80187177658081,0.0,0.0833333358168602,1.0,0.0,3.1080687046051,56.0,0.0,0.0,0.0,2.60960268974304,0.0,0.441986858844757,0.0,0.0,1.43704426288605,0.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.3820461332798,0.0,0.0,0.0,0.0,0.367020457983017,0.0,0.640165030956268,0.0,0.0,3.0,1.5,0.0,0.550389409065247,0.0,0.0,17.0,0.0,-0.579319775104523,0.0,0.0,0.0,9.0,11.1111106872559,0.0,0.583196222782135,0.0,9.67901229858398,0.0,-0.310027956962585,1.43566012382507,0.0,-0.000262431451119483,0.0,1.0,2.03033018112183,0.0,1.88832521438599,0.0,11.6681098937988,0.0,0.0,7.08333921432495,0.0,4.42542695999146,0.0,0.0,0.182665541768074,1.0,0.0,0.0186432246118784,0.0,2.61653876304626,1577.05004882812,0.0,0.0,0.0,0.0,0.0,1.3947879076004,0.0,0.0,0.0,0.0,0.883842825889587,0.0,0.0,236.0,0.0,0.607617795467377,0.0,1.0,0.0,1.5,0.286433756351471,0.0,0.0,0.300000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,616.0,0.0,5.55088710784912,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.700260043144226,0.0,0.0,0.0,0.0,6.0,0.0,25.7482891082764,0.0,0.0,0.0,26.7372817993164,0.0,0.0,580.131408691406,28.3796081542969,0.0,0.0,0.0,0.0,0.0,571.311096191406,0.0,0.0,26.721622467041,54.5699996948242,599.830810546875,26.721622467041,0.5,0.0,0.0,601.969177246094,0.0,0.0,0.0,0.0,609.612976074219,18.0,0.0,0.0,0.0,8.99300861358643,0.0,0.0,0.0,12.9852809906006,0.0,0.0,8.18198013305664,0.0,0.0,0.0,0.0,0.926776707172394,0.0,6.1819806098938,0.0,6.0,0.176776692271233,0.0,4.15165042877197,0.0,0.0,3.0,0.0,2.78033018112183,68.0,0.0,0.0,0.0,1.81066012382507,0.0,0.290619105100632,0.0,0.0,1.46783006191254,0.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.01845073699951,0.0,0.0,0.0,0.0,1.23275125026703,0.0,1.06531405448914,0.0,0.0,0.0,0.0,1.0,0.0403576269745827,0.0,0.0,11.484375,0.0,-0.0137823885306716,0.0,0.0,0.0,0.0,5.36507940292358,0.0,-0.00323288724757731,0.0,3.5,0.0,-0.00263429433107376,1.62954914569855,0.0,-0.016160037368536,0.0,1.0,1.96420383453369,1.53261888027191,2.76322031021118,0.0,8.99824714660645,0.0,0.0,5.44482946395874,0.0,4.38706636428833,0.0,0.0,0.600698351860046,0.0,0.0,0.0,0.0,3.01163721084595,574.030029296875,0.100000001490116,0.0,4.0,0.0,0.0,2.02431726455688,0.0,0.0,0.0555555559694767,0.0,1.59137761592865,0.0,0.100116394460201,240.0,0.0,0.807720065116882,0.0,0.0,0.0,0.0,0.476289659738541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,404.0,0.16666667163372,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.919285476207733,0.284517794847488,0.0,0.0,0.0,0.0,0.0,21.847728729248,0.0,0.0,0.0,19.6719417572021,0.0,0.0,1104.96435546875,28.3438816070557,0.0,0.0,8.0,0.0,0.0,1239.86193847656,0.0,0.0,25.3438816070557,77.3399963378906,1581.14050292969,15.6719408035278,0.5,0.0,0.0,1375.40869140625,0.0,0.0,0.0,0.0,951.536987304688,18.0,0.0,0.0,0.0,8.69190216064453,0.0,0.0,0.0,10.6733617782593,0.0,0.0,7.23718357086182,12.3619976043701,0.0,0.0,0.0,0.985598564147949,0.0,6.48749780654907,0.0,0.0,0.0,0.0,4.93752384185791,0.0,0.0,0.0,0.0,3.60103964805603,74.0,0.0,0.0,0.0,3.21497464179993,0.0,0.897750914096832,0.0,0.0,1.65425360202789,2.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,4.73431158065796,0.0,0.0,0.0,0.0,2.88943338394165,0.0,0.777895987033844,0.0,0.0,3.0,0.57235711812973,2.0,0.716129004955292,0.0,0.0,14.0625,0.0,-0.558658480644226,0.0,0.0,0.0,1.0,6.07438039779663,0.0,0.404795527458191,0.0,3.76923084259033,0.0,-0.377963572740555,3.23994326591492,0.0,0.273106426000595,0.0,0.800000011920929,3.72170567512512,0.5,2.95650362968445,0.0,12.3805389404297,0.0,0.0,9.28397274017334,0.0,10.0856027603149,0.0,0.0,2.52608823776245,1.0,0.0,0.335410207509995,0.0,8.24663734436035,601.099975585938,0.0,0.079056940972805,0.0,0.0395284704864025,0.0,4.28214693069458,0.0,0.0,0.120451420545578,0.0,2.86309313774109,0.0,0.159559890627861,220.0,0.0,2.40738558769226,0.0,1.0,0.0,0.650697648525238,1.74768614768982,0.0,0.0,0.436790227890015,0.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0,471.0,0.232307806611061,0.696238338947296,0.0,0.0,5.0,0.0,0.0,0.0,1.22054314613342,0.0,0.0,0.0,0.74559086561203,0.300349175930023,0.0,1.0,0.0,0.0,0.0,43.8515243530273,0.0,0.0,0.0,40.168758392334,0.0,0.0,1121.36865234375,56.9230194091797,1.0,0.0,0.0,0.0,0.0,1267.97473144531,0.0,0.0,42.0769119262695,,1659.59936523438,33.4333229064941,0.444444447755814,0.0,0.0,1393.51989746094,1.0,0.0,0.0,1.0,1041.43579101562,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.1817979812622,0.0,0.0,7.54215383529663,0.816496610641479,0.0,0.0,0.0,1.53326976299286,1.0,6.53948402404785,0.0,0.0,0.176776692271233,0.0,5.5490779876709,0.0,0.117851130664349,3.0,0.0,3.34803152084351,76.0,0.0,0.0,0.0,2.1934506893158,0.0,4.84628915786743,0.0,1.0,1.46130645275116,0.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,1.71307837963104,0.0,0.0,0.0,0.0,2.01303863525391,0.5,2.24770522117615,0.0,0.0,0.0,0.0,0.0,0.0636431500315666,0.0,0.0,10.1730108261108,0.0,-0.00506223505362868,0.0,0.0,0.0,3.0,3.78559994697571,0.0,-0.0196422412991524,0.0,1.55555558204651,0.0,-0.00350326765328646,2.71277952194214,0.0,-0.00234738457947969,0.0,1.0,4.74967050552368,6.08364343643188,6.65723514556885,0.0,8.06467533111572,0.0,0.0,4.95056247711182,0.0,3.84061884880066,0.0,0.0,0.440610438585281,0.0,0.0,0.0,0.0,3.05057907104492,574.030029296875,0.0,0.0625,4.0,0.0984654203057289,0.0,2.39064002037048,0.0,0.0,0.148308381438255,0.0,1.63413548469543,0.0,0.219811335206032,164.0,3.0,0.999377191066742,0.0,2.0,1.0,0.0,0.612310349941254,0.0,0.0,0.0,0.0,0.0,0.0962250456213951,0.0,0.0,0.0,0.0,317.0,0.315235257148743,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.723794162273407,0.563661098480225,0.0,0.0,0.0,3.0,0.0,16.9089260101318,0.0,0.0,0.0,18.2731170654297,0.0,0.0,967.853759765625,26.7710227966309,0.0,0.0,2.0,0.0,0.0,1185.08459472656,0.0,0.0,26.8269233703613,34.1399993896484,1754.79528808594,23.4911079406738,0.5,0.0,0.0,1629.07995605469,0.0,0.0,0.0,0.0,1168.42150878906,25.0,0.0,0.0,0.0,7.91333341598511,0.0,0.0,1.0,10.4138488769531,0.0,0.0,7.2708568572998,15.7143325805664,0.0,0.0,0.0,1.04994332790375,0.0,6.75483989715576,0.0,0.0,0.0,0.0,5.88070917129517,0.0,0.348110347986221,0.0,0.0,5.32672452926636,84.0,2.0,0.0,0.0,4.28990125656128,0.0,1.08164691925049,0.0,1.0,3.15757918357849,0.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.108120687305927,0.0,0.0,0.0,0.0,0.0786290466785431,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.276294201612473,0.0,0.0,6.125,0.0,-0.232659354805946,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.204133242368698,2.0,1.79999995231628,0.0,-0.158524662256241,0.741581618785858,0.0,0.0489036701619625,0.0,0.333333343267441,1.09341299533844,0.5,1.02022004127502,0.0,3.94355487823486,0.0,0.0,1.99824130535126,0.0,1.21483957767487,0.0,0.0,0.102456383407116,0.0,0.0,0.0,0.0,0.628162145614624,88.0400009155273,0.0,0.0,2.0,0.0,0.0,0.33919283747673,0.0,0.0,0.0166666675359011,0.0,0.162909939885139,0.0,0.01490711979568,54.0,0.0,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0,0.0833333358168602,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.46042075753212,0.16666667163372,0.0,0.0,0.0,0.0,0.0,10.2689142227173,0.0,0.0,0.0,9.32892513275146,0.0,0.0,256.152801513672,12.6848487854004,0.0,0.0,2.0,0.0,0.0,272.081604003906,0.0,0.0,8.66073799133301,66.2399978637695,321.343566894531,4.66002702713013,0.25,0.5,0.0,214.64208984375,0.0,0.0,0.0,0.0,70.2988433837891,7.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.98312759399414,2.0,0.0,3.78769373893738,2.14913988113403,0.0,0.0,2.0,0.577350258827209,0.0,3.37694931030273,0.0,0.0,0.0,0.0,2.19858479499817,0.0,0.0,0.0,0.0,1.73736357688904,36.0,0.0,0.0,0.0,0.971404492855072,0.0,0.110381416976452,0.0,0.0,0.451184451580048,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.224999994039536,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.155081227421761,0.0,0.0,4.16666650772095,0.0,-0.111370421946049,0.0,0.0,0.0,2.0,1.63265311717987,0.0,0.0383092723786831,0.0,0.979591846466064,0.0,-0.00447946460917592,0.40824830532074,0.0,0.0,0.0,0.5,0.433012694120407,0.0,0.0,0.0,4.20306777954102,0.0,0.0,2.31420826911926,0.0,1.55571103096008,0.0,0.0,0.150000005960464,0.0,0.0,0.0,0.0,0.956023514270782,114.029998779297,0.0,0.0559016987681389,0.0,0.0,0.0,0.597213566303253,0.0,0.0,0.0750000029802322,0.0,0.150000005960464,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.0,0.0,0.0,3.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.734724938869476,0.0,0.0,0.0,0.0,0.0,0.0,12.847728729248,0.0,0.0,0.0,8.33452606201172,0.0,0.0,306.804779052734,11.9192867279053,1.0,0.0,0.0,0.0,0.0,315.960357666016,0.0,0.0,5.33957052230835,63.189998626709,352.726928710938,0.0,0.333333343267441,0.5,0.0,90.0037307739258,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,2.8938467502594,1.0,0.0,0.0,0.0,0.288675129413605,0.0,2.38962864875793,0.0,2.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,26.0,0.0,0.0,0.0,0.288675129413605,0.0,0.212132036685944,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.311786562204361,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.377061873674393,0.0,0.0,7.0,0.0,-0.128912687301636,0.0,0.0,0.0,0.0,1.85185182094574,0.0,-0.186636686325073,1.0,2.66666674613953,0.0,0.127018436789513,2.5980761051178,0.0,0.0,0.0,0.5,0.577350258827209,0.0,0.0,0.0,5.25714206695557,0.0,0.0,2.37857103347778,1.0,3.084144115448,0.0,0.0,1.73886072635651,0.0,0.0,0.364465743303299,0.0,0.727501928806305,7.05000019073486,0.0,0.0,0.0,0.176053673028946,0.0,0.0,0.0,0.0,0.0,0.0665420368313789,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.684511482715607,0.0,0.0,0.0,0.0,0.0,0.0,31.687198638916,0.0,0.0,0.0,12.5193958282471,0.0,0.0,338.494476318359,39.4321250915527,1.0,0.0,0.0,0.0,0.0,348.811462402344,0.0,1.0,23.5919132232666,37.2999992370605,404.315338134766,0.0,0.333333343267441,0.0,0.0,193.204498291016,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,2.94337558746338,0.0,0.0,0.0,1.0,1.65470051765442,0.0,3.52072596549988,0.0,1.0,0.288675129413605,0.0,1.73205077648163,3.0,0.866025388240814,0.0,0.0,0.0,30.0,0.0,0.288675129413605,0.0,0.0,0.0,0.980174422264099,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,1.8607474565506,0.0,0.0,0.0,0.0,2.42774963378906,0.200000002980232,2.42994666099548,0.0,0.0,1.0,0.0,0.0,0.26698899269104,0.0,0.0,13.0050001144409,0.0,-0.0760945007205009,0.0,0.0,0.0,0.0,4.83555555343628,0.0,0.00300748273730278,0.0,1.98347103595734,0.0,-0.0419346615672112,3.985595703125,0.0,-0.118898771703243,0.0,1.0,6.73738718032837,13.8563365936279,10.8864765167236,0.0,9.85794830322266,0.0,0.0,5.68495750427246,0.0,4.42252826690674,0.0,0.0,0.597574770450592,0.0,0.0,0.0,0.0,3.35151839256287,655.030029296875,0.0,0.0,6.0,0.155536323785782,0.0,2.3164176940918,0.0,0.0,0.0642361119389534,0.0,1.65098083019257,0.0,0.129106134176254,237.0,5.0,0.93836784362793,0.0,2.0,0.0,0.0,0.546919941902161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,519.0,0.175925925374031,1.22054314613342,0.0,0.0,5.16992521286011,0.0,0.0,0.0,2.41710042953491,0.0,0.0,9.0,0.765784978866577,0.445511013269424,0.0,0.0,0.0,0.0,0.0,19.9089260101318,0.0,0.0,0.0,20.8303699493408,0.0,0.0,1291.48315429688,31.660737991333,2.0,0.0,6.0,0.0,0.0,1571.24890136719,0.0,0.0,38.321475982666,60.1599998474121,2338.84375,34.3729400634766,0.5,0.0,0.0,2515.92114257812,0.0,0.0,0.0,0.0,1942.91186523438,35.0,0.0,0.0,0.0,5.15518665313721,0.0,0.0,0.0,12.861442565918,0.0,0.0,8.6090612411499,15.9953508377075,0.0,0.0,0.0,1.33241188526154,0.0,7.98535537719727,0.0,1.0,0.0,0.0,7.46243953704834,0.0,0.601001560688019,0.0,0.0,6.25888252258301,100.0,0.0,0.0,0.0,5.26281070709229,0.0,1.38155233860016,0.0,0.0,3.4858717918396,1.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.850901424884796,0.0,0.0,0.0,0.0,0.858596801757812,0.0,1.51360106468201,0.0,0.0,2.0,0.0,0.0,0.316135227680206,0.0,0.0,15.3900003433228,0.0,-0.174412310123444,0.0,0.0,0.0,0.0,7.69526624679565,0.0,0.00921253487467766,0.0,4.5,0.0,-0.00545046851038933,2.27757239341736,0.0,-0.0432386286556721,0.0,0.833333313465118,3.03219175338745,2.779865026474,3.80089616775513,0.0,11.0899991989136,0.0,0.0,5.98350477218628,0.0,4.10788059234619,0.0,0.0,0.402750372886658,0.0,0.0,0.0,0.0,2.82867765426636,1027.03002929688,0.0,0.0,5.0,0.0196418557316065,0.0,1.76278209686279,0.0,0.0,0.0518340393900871,0.0,1.17620265483856,0.0,0.0656057596206665,339.0,2.0,0.594694674015045,0.0,0.0,0.0,0.200000002980232,0.31417578458786,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,774.0,0.151374712586403,3.31477332115173,0.0,0.0,5.24792766571045,0.0,0.0,0.0,2.15939807891846,0.0,0.0,12.0,0.679705321788788,0.286596477031708,0.0,0.0,0.0,0.0,0.0,20.9089260101318,0.0,0.0,0.0,21.4945526123047,0.0,0.0,1146.36572265625,27.660737991333,0.0,0.0,7.0,0.0,0.0,1287.86193847656,0.0,0.0,27.9928302764893,44.4799995422363,1671.85388183594,21.4945526123047,0.454545468091965,0.0,0.0,1610.79870605469,0.0,0.0,0.0,0.0,1227.54162597656,26.0,0.0,0.0,0.0,10.7442169189453,0.0,0.0,0.0,13.6649255752563,0.0,0.0,9.223876953125,15.9827899932861,0.0,0.0,0.0,1.03025674819946,0.0,7.71898174285889,0.0,0.0,0.0,0.0,6.43131732940674,0.0,0.0833333358168602,2.0,0.0,4.75330495834351,92.0,2.0,0.0,0.0,3.89058780670166,0.0,0.752023577690125,0.0,0.0,2.49775695800781,1.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.12373566627502,0.0,0.0,0.0,0.0,1.08678770065308,0.0,0.111111111938953,0.0,0.0,3.0,0.0,0.0,0.0178787317126989,0.0,0.0,8.10000038146973,0.0,-0.00826219841837883,0.0,0.0,0.0,0.0,2.93877553939819,0.0,0.00457697361707687,0.0,1.75,0.0,-0.00885003712028265,2.00613451004028,0.0,0.00672930618748069,0.0,0.666666686534882,2.69851565361023,3.53277564048767,3.27736973762512,0.0,6.73205089569092,0.0,0.0,3.44337558746338,0.0,2.8123927116394,0.0,0.0,0.527510583400726,0.0,0.0,0.0,0.0,1.73803389072418,439.010009765625,0.0,0.0,4.0,0.0833333358168602,0.0,1.19118571281433,0.0,0.0,0.020833333954215,0.0,0.484116762876511,0.0,0.0745281279087067,76.0,3.0,0.262891709804535,0.0,0.0,0.0,0.0,0.0240562614053488,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,110.0,0.0555555559694767,2.38110160827637,0.0,0.0,4.32192802429199,0.0,0.0,0.0,5.4989185333252,0.0,0.0,3.0,0.470836490392685,0.222222223877907,0.0,0.0,0.0,0.0,0.0,10.3599882125854,0.0,0.0,0.0,10.1661853790283,0.0,0.0,577.388061523438,14.3323707580566,0.0,0.0,2.0,0.0,0.0,635.339721679688,0.0,0.0,13.664740562439,26.0200004577637,836.310852050781,7.16618537902832,0.400000005960464,0.0,0.0,706.945068359375,0.0,0.0,0.0,0.0,323.829498291016,13.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,7.72361469268799,0.0,0.0,4.60906076431274,5.11154460906982,0.0,0.0,0.0,0.952529728412628,0.0,4.39026069641113,0.0,3.0,0.0,0.0,3.34344482421875,0.0,0.272165536880493,0.0,0.0,2.35571956634521,48.0,0.0,0.0,0.0,1.30466866493225,0.0,0.849679350852966,0.0,0.0,0.69780433177948,1.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,1.64263105392456,0.0,0.0,0.0,0.0,1.66931140422821,1.48550200462341,2.47297692298889,0.0,0.0,0.0,0.0,0.0,0.638088941574097,0.0,0.0,22.6800003051758,0.0,-0.274603754281998,0.0,0.0,0.0,0.0,10.3469390869141,0.0,0.112113937735558,1.0,6.49750089645386,0.0,-0.258172333240509,4.73117160797119,0.0,0.0262050144374371,0.0,1.0,6.77989387512207,4.64250040054321,8.36542320251465,0.0,14.6925964355469,0.0,0.0,8.73405265808105,0.0,6.49956655502319,0.0,1.0,0.865191280841827,0.0,0.0,0.0361295826733112,0.0,4.34638118743896,1180.09997558594,0.0,0.0,3.0,0.113272249698639,0.0,2.77875185012817,0.0,0.0,0.0766792371869087,0.0120431939139962,1.82762670516968,0.0,0.0830052196979523,742.0,1.0,0.970848202705383,0.0,4.0,0.0,0.0,0.53082811832428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2428.0,0.253436774015427,0.0,0.0,0.0,5.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.704184174537659,0.32819864153862,0.0,0.0,0.0,0.0,0.0,39.4400520324707,0.0,0.0,0.0,41.0832366943359,0.0,0.0,1955.6884765625,53.6796188354492,4.0,0.0,8.0,0.0,0.0,2250.42944335938,0.0,0.0,55.6004219055176,,3080.43408203125,50.1462745666504,0.5,1.40566754341125,0.0,2992.37060546875,0.0,0.0,0.0,2.0,2529.98168945312,42.0,0.0,1.0,0.0,10.931378364563,0.0,0.0,0.0,20.1480541229248,1.0,0.0,13.3481740951538,16.0254917144775,0.0,0.0,3.0,2.51230525970459,0.0,12.5559740066528,0.0,0.0,0.20412415266037,0.0,9.69756984710693,0.0,0.580769538879395,0.0,0.0,7.64509916305542,144.0,3.0,0.102062076330185,0.0,5.90492820739746,0.0,1.46677803993225,0.0,0.0,3.71394181251526,0.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0258238483220339,0.0,0.0,5.0,0.0,-0.00787768792361021,0.0,0.0,0.0,2.0,4.0,0.0,-0.00440430734306574,0.0,4.0,0.0,-0.000597664329688996,0.0,0.0,-3.22642299579456e-05,0.0,1.0,0.0,0.0,0.0,0.0,3.49156379699707,0.0,0.0,1.84933531284332,0.0,0.95412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.394337564706802,176.020004272461,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,1.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,1.41421353816986,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.903991639614105,0.0,0.0,0.0,0.0,1.0,0.0,5.71997594833374,0.0,0.0,0.0,4.52617311477661,0.0,0.0,147.751235961914,3.33237051963806,0.0,0.0,0.0,0.0,0.0,124.469047546387,0.0,0.0,2.33237051963806,38.0499992370605,90.4563446044922,1.16618525981903,0.5,0.0,0.0,53.7026214599609,0.0,0.0,0.0,1.0,21.8394508361816,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,2.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,2.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,4.06293201446533,0.0,0.0,0.0,0.0,4.86144018173218,4.25197792053223,7.29618787765503,0.0,0.0,0.0,0.0,0.0,0.799734055995941,0.0,0.0,41.6288070678711,0.0,-0.212200790643692,0.0,0.0,0.0,0.0,18.0697269439697,0.0,-0.092287115752697,2.0,10.5024003982544,0.0,-0.193650022149086,9.75463104248047,0.0,-0.0661605224013329,0.0,0.928571403026581,15.1041641235352,18.88157081604,22.2847156524658,0.0,27.5303115844727,0.0,0.0,16.5666046142578,0.0,12.7015790939331,0.0,2.0,1.86473214626312,0.0,0.0,0.0646305605769157,0.0,8.55436515808105,4404.18017578125,0.275444269180298,0.0,13.0,0.31756791472435,0.0,5.8026647567749,0.0,1.95848047733307,0.147771224379539,0.0186572354286909,3.99051833152771,0.0,0.211281001567841,2337.0,4.0,2.29762935638428,0.0,5.0,0.0,0.0,1.47760057449341,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12962.0,0.427491962909698,0.0,0.0,0.0,6.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.867231786251068,0.787201344966888,0.0,0.0,0.0,0.0,0.0,72.9166793823242,0.0,0.0,0.0,78.585693359375,0.0,0.0,4169.2626953125,101.971138000488,3.0,0.0,17.0,0.0,0.0,4957.83544921875,0.0,0.0,112.312637329102,294.459991455078,7233.2666015625,117.219635009766,0.481481492519379,2.27475023269653,0.0,7801.00830078125,0.0,0.0,0.0,1.0,7354.96240234375,90.0,0.0,5.0,0.0,19.4880809783936,0.0,0.0,0.0,37.2081680297852,0.0,0.0,24.6847095489502,39.8838005065918,0.0,0.0,0.0,5.53934621810913,0.0,24.2530994415283,0.0,0.0,0.577350258827209,0.0,19.0266170501709,0.0,1.34550678730011,0.0,0.0,15.8087511062622,282.0,1.0,0.235702261328697,0.0,13.1508207321167,0.0,3.23224592208862,0.0,0.0,9.19588184356689,3.0
-InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,7.44281673431396,0.0,0.0,0.0,0.0,9.95773696899414,0.100000001490116,3.95161271095276,0.0,0.0,1.0,0.0,0.0,0.214740142226219,0.0,0.0,15.5232000350952,0.0,-0.0558813326060772,0.0,0.0,0.0,9.0,5.25,0.0,-0.0598264448344707,1.0,2.11111116409302,1.0,0.00350976292975247,6.61532211303711,0.0,0.0169827360659838,0.0,0.833333313465118,10.8521718978882,6.63197565078735,14.6849966049194,0.0,13.5288238525391,0.0,0.0,8.91004180908203,3.32753610610962,8.25918865203857,0.0,0.0,1.63061356544495,0.0,0.0,0.141590550541878,0.0,7.59232664108276,2139.02001953125,0.0,0.0721687823534012,0.0,0.750908970832825,0.0,6.30407047271729,0.0,0.0,0.367199093103409,0.199757739901543,4.97722721099854,0.0,0.756417214870453,399.0,2.0,3.62437033653259,0.0,1.0,4.0,0.0,2.74265050888062,0.0,0.0,0.25,0.0,0.0,0.0721687823534012,0.0,1.0,0.0,1.0,941.0,0.459775775671005,4.58493947982788,0.0,0.0,5.45943164825439,1.0,0.0,0.0,2.30957436561584,0.0,0.0,1.0,0.917938351631165,1.06862235069275,2.14913988113403,0.0,0.0,9.0,0.0,23.5489387512207,1.0,0.0,0.0,25.6641845703125,0.0,0.0,1927.81665039062,41.6604614257812,3.0,0.0,0.0,0.0,0.0,2411.47387695312,0.0,2.0,48.3246421813965,37.2999992370605,3814.57275390625,37.328369140625,0.454545468091965,0.0,0.0,4048.82446289062,0.0,0.0,0.0,0.0,3086.38525390625,46.0,0.0,0.0,0.0,12.3649597167969,0.0,0.0,0.0,15.5351696014404,0.0,1.0,10.4831123352051,21.3989067077637,0.0,0.0,0.0,2.3372950553894,0.0,10.2627420425415,6.78693008422852,1.0,0.227062076330185,0.0,9.77254295349121,0.0,1.22124040126801,0.0,0.0,8.03020572662354,130.0,0.0,0.448623448610306,0.0,6.55419063568115,0.0,4.51252222061157,0.0,3.0,5.0547513961792,0.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,1.43117260932922,0.0,0.0,0.0,0.0,1.76343166828156,0.0,2.60947561264038,0.0,0.0,0.0,0.0,0.0,0.0644989758729935,0.0,0.0,16.84375,0.0,-0.0209264773875475,0.0,0.0,0.0,0.0,7.71349859237671,0.0,-0.0105001097545028,0.0,4.30839014053345,0.0,-0.000790099904406816,2.98060655593872,0.0,6.42779696136131e-06,0.0,1.0,4.43136072158813,6.25644588470459,6.58400583267212,0.0,12.0829038619995,0.0,0.0,7.04145193099976,0.0,5.19636726379395,0.0,0.0,0.58828341960907,0.0,0.0,0.0,0.0,3.57229280471802,1219.03002929688,0.300000011920929,0.0,4.0,0.0625,0.0,2.43646693229675,0.0,0.0,0.0833333358168602,0.0,1.76880323886871,0.0,0.087630569934845,360.0,4.0,0.912832200527191,0.0,0.0,0.0,0.0,0.575890302658081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1026.0,0.25,0.0,0.0,0.0,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.840456485748291,0.394337564706802,0.0,0.0,0.0,0.0,0.0,23.079963684082,0.0,0.0,0.0,24.498556137085,0.0,0.0,1723.1337890625,33.9971122741699,3.0,0.0,8.0,0.0,0.0,2014.00524902344,1.0,0.0,33.9971122741699,75.8899993896484,2779.34350585938,30.498556137085,0.5,0.0,0.0,2867.443359375,0.0,0.0,0.0,0.0,2584.720703125,33.0,0.0,0.0,0.0,17.5260677337646,0.0,0.0,0.0,15.5267333984375,0.0,0.0,10.6310300827026,27.5189113616943,0.0,0.0,0.0,1.47713649272919,0.0,9.63720607757568,0.0,0.0,0.0,0.0,7.81453371047974,0.0,0.16666667163372,0.0,0.0,6.16699028015137,114.0,4.0,0.0,0.0,5.49236536026001,0.0,1.07362878322601,0.0,0.0,3.44690561294556,2.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,6.42127370834351,0.0,0.0,0.0,0.0,9.34938430786133,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.298728197813034,0.0,0.0,10.0833330154419,0.0,3.46944695195361e-18,0.0,0.0,0.0,0.0,3.3950617313385,0.0,-0.149364098906517,0.0,1.5625,0.0,-0.0746820494532585,3.64273452758789,0.0,-3.46944695195361e-18,0.0,0.25,4.97606754302979,9.12546539306641,7.01965713500977,0.0,10.2674617767334,0.0,0.0,5.92792224884033,0.0,5.69027423858643,0.0,0.0,1.30930733680725,0.0,0.0,0.0,0.0,5.8567099571228,192.059997558594,0.0,0.0,0.0,0.857142865657806,0.0,3.38137316703796,0.0,0.0,0.0370370373129845,0.0,1.95223665237427,0.0,0.251976311206818,102.0,0.0,0.998824298381805,0.0,0.0,0.0,0.0,0.28571429848671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,174.0,0.0370370373129845,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.532800793647766,0.222222223877907,0.0,0.0,0.0,6.0,0.0,58.2765197753906,0.0,0.0,0.0,23.7104244232178,0.0,0.0,1161.49096679688,41.4208488464355,0.0,0.0,0.0,0.0,0.0,1349.00231933594,0.0,0.0,90.6973724365234,0.0,1878.3134765625,69.986946105957,0.200000002980232,0.0,0.0,1810.26770019531,0.0,0.0,0.0,0.0,871.111022949219,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,5.46410179138184,0.0,0.0,0.0,0.0,1.15470051765442,0.0,5.154700756073,0.0,0.0,0.0,0.0,4.97606754302979,6.0,0.666666686534882,0.0,0.0,2.87293410301208,60.0,0.0,0.0,0.0,1.65868926048279,0.0,4.48108768463135,0.0,6.0,0.829344630241394,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,,0.0,,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,4.16666650772095,0.0,0.0,0.0,0.0,,0.0,2.22222232818604,,0.0,,1.33333337306976,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,3.46410155296326,,,2.0,0.0,1.15470051765442,0.0,,0.0,,0.0,0.0,,0.666666686534882,114.0,0.0,0.0,0.0,0.0,0.0,0.38490018248558,,0.0,0.0370370373129845,0.0,0.222222223877907,0.0,0.0,36.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,,0.0,27.0,0.125,0.0,,,3.58496260643005,0.0,,,0.0,0.0,,6.0,0.282414197921753,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,,6.0,,0.0,233.878387451172,6.0,0.0,,6.0,,,233.878387451172,0.0,0.0,3.0,0.0,233.878387451172,0.0,0.0,0.0,,116.939193725586,0.0,,,,0.0,3.0,,,,9.12546539306641,,,,4.24264049530029,,0.0,3.0,0.0,,,0.0,0.0,,2.12132024765015,0.0,0.0,0.0,,1.5,,0.0,,,1.06066012382507,24.0,0.0,0.0,,0.75,,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,3.36472344398499,0.0,0.0,0.0,0.0,4.67701101303101,3.1143274307251,1.30857837200165,0.0,0.0,5.0,0.0,0.0,0.168144136667252,0.0,0.0,19.0476188659668,0.75,0.00171384727582335,0.0,0.0,0.0,0.0,6.62993574142456,0.0,0.0355513580143452,0.0,3.67346930503845,0.0,0.0405692979693413,5.16160917282104,0.0,-0.225870013237,0.0,0.75,9.61419677734375,9.12546539306641,15.6609668731689,0.0,12.291130065918,0.0,0.0,6.01626539230347,2.62074136734009,5.69214963912964,0.0,0.0,1.84200847148895,0.0,0.0,0.25,0.0,3.19214963912964,876.090026855469,0.0,0.0,6.0,0.355205088853836,0.0,2.43341207504272,0.0,0.0,0.015625,0.0625,1.56937325000763,0.0,0.0600256361067295,227.0,3.0,0.61147803068161,0.0,6.0,0.0,0.0,0.308880150318146,0.0,0.0,2.69217324256897,0.0,0.0,0.0,0.0,1.0,0.0,0.0,774.0,0.0370370373129845,0.0,0.0,0.0,5.39231729507446,0.0,0.0,0.0,10.4086446762085,0.0,0.0,3.0,0.739954590797424,0.156742617487907,2.87174582481384,0.0,0.0,0.0,0.0,26.7267780303955,0.0,0.0,0.0,24.8193511962891,0.0,0.0,1226.24194335938,38.3130722045898,0.0,0.0,0.0,0.0,0.0,1476.658203125,0.0,1.0,44.9793281555176,102.419998168945,2230.90649414062,58.5458374023438,0.428571432828903,0.0,0.0,2508.83959960938,0.0,0.0,0.0,0.0,2415.4072265625,39.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,16.6961517333984,0.0,0.0,9.40747737884521,0.0,0.0,0.0,0.0,3.18048405647278,0.0,10.0741443634033,0.0,5.0,0.288675129413605,0.0,6.56723546981812,0.0,0.942758619785309,0.0,0.0,6.31524085998535,108.0,0.0,0.0962250456213951,0.0,4.6909294128418,0.0,2.22545623779297,0.0,0.0,2.74658060073853,0.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0258236769586802,0.0,0.0,7.0,0.0,-0.00787866022437811,0.0,0.0,0.0,4.0,6.0,0.0,-0.0044085425324738,0.0,6.0,0.0,-0.000586994865443558,0.0,0.0,-3.65888299711514e-05,0.0,1.0,0.0,0.0,0.0,0.0,4.90577745437622,0.0,0.0,2.84933519363403,0.0,1.6612309217453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.924667656421661,358.019989013672,0.0,0.0,0.0,0.0,0.0,0.477062076330185,0.0,1.0,0.0,0.0,0.197168782353401,0.0,0.0,54.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.0,0.0,1.80720400810242,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.746301293373108,0.0,0.0,0.0,0.0,3.0,0.0,7.71997594833374,0.0,0.0,0.0,6.52617311477661,0.0,0.0,256.790191650391,5.33237028121948,0.0,0.0,0.0,0.0,0.0,231.511245727539,0.0,0.0,4.33237028121948,38.0499992370605,192.682723999023,3.33237051963806,0.5,0.0,0.0,147.21760559082,0.0,0.0,0.0,1.0,100.870391845703,4.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,5.5355339050293,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,2.06066012382507,0.0,2.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,22.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.176776692271233,1.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,0.0,0.0,4.0,0.0,-0.0165898129343987,0.0,0.0,0.0,2.0,3.0,0.0,-0.0331796258687973,0.0,4.0,0.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,5.34213542938232,0.0,0.0,3.27746033668518,0.0,1.96396100521088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.92857146263123,37.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.653962552547455,0.0,0.0,0.0,0.0,0.0,0.0,90.5161819458008,0.0,0.0,0.0,14.3053512573242,0.0,0.0,231.67333984375,13.3053512573242,0.0,0.0,0.0,0.0,0.0,184.801040649414,0.0,0.0,44.2580909729004,0.0,111.886520385742,0.0,0.333333343267441,0.0,0.0,42.9221534729004,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0280767232179642,0.0,0.0,5.0,0.0,-0.0164020527154207,0.0,0.0,0.0,0.0,2.25,0.0,0.00947097409516573,0.0,4.0,0.0,-0.00710728205740452,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.21124362945557,0.0,0.0,1.94332885742188,0.0,1.40467715263367,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.654653668403625,101.01000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,1.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.755682706832886,0.0,0.0,0.0,0.0,0.0,0.0,12.7127532958984,0.0,0.0,0.0,5.95173740386963,0.0,0.0,202.214141845703,5.95173740386963,1.0,0.0,0.0,0.0,0.0,177.264175415039,0.0,0.0,5.90347480773926,0.0,156.362060546875,0.0,0.333333343267441,0.0,0.0,62.833869934082,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,1.0,0.40824830532074,0.0,1.80209517478943,0.0,2.0,0.0,0.0,0.816496610641479,1.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,0.327326834201813,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.517322719097137,0.0,0.0,0.0,0.0,0.391456961631775,0.0,0.560395419597626,0.0,0.0,0.0,0.0,0.0,0.145050957798958,0.0,0.0,5.76000022888184,0.0,-0.0684775412082672,0.0,0.0,0.0,2.0,2.31952667236328,0.0,-0.00928083527833223,0.0,0.996539771556854,0.0,0.00477154599502683,0.942809045314789,0.0,0.000461352872662246,0.0,0.333333343267441,1.5,1.0,1.41421353816986,0.0,5.13186311721802,0.0,0.0,3.17370295524597,0.0,2.20618438720703,0.0,0.0,0.160987630486488,0.0,0.0,0.0,0.0,1.6015739440918,252.009994506836,0.0,0.0510310381650925,2.0,0.0240562614053488,0.0,1.12212014198303,0.0,0.0,0.0867033451795578,0.0,0.609799146652222,0.0,0.0820131227374077,70.0,1.0,0.268060028553009,0.0,0.0,0.0,0.0,0.133440062403679,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,79.0,0.25,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.657055377960205,0.294627815485001,0.0,0.0,0.0,1.0,0.0,9.77446937561035,0.0,0.0,0.0,10.6641836166382,0.0,0.0,446.05419921875,13.9962759017944,0.0,0.0,4.0,0.0,0.0,506.601531982422,0.0,0.0,9.66418361663818,18.4599990844727,660.2373046875,4.33209180831909,0.25,0.0,0.0,429.914581298828,0.0,0.0,0.0,0.0,172.57861328125,9.0,0.0,0.0,0.0,6.86171770095825,0.0,0.0,0.0,6.10444784164429,0.0,0.0,4.46632671356201,6.6689920425415,0.0,0.0,0.0,0.333333343267441,0.0,3.73552012443542,0.0,1.0,0.0,0.0,3.21632647514343,0.0,0.0833333358168602,1.0,0.0,2.68676519393921,46.0,0.0,0.0,0.0,1.77903914451599,0.0,0.383061289787292,0.0,0.0,0.936856329441071,0.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.697288453578949,0.0,0.0,0.0,0.0,0.635595858097076,0.0,1.22914946079254,,0.0,0.0,0.365148365497589,0.0,0.38530245423317,0.0,0.0,9.55102062225342,0.0,-0.269063860177994,0.0,1.0,0.0,1.0,4.02216053009033,0.0,0.0828628167510033,1.0,1.91999995708466,0.0,0.0217187218368053,1.98881256580353,0.0,-0.0648484751582146,0.0,0.75,2.75419497489929,2.94168281555176,3.0659646987915,0.0,7.06467485427856,0.0,0.0,4.01208829879761,0.0,2.79323816299438,0.0,0.0,0.288611769676208,0.0,0.0,0.0,0.0,1.96140730381012,420.029998779297,0.0,0.0294627826660872,3.0,0.0387340895831585,0.0,1.23318195343018,0.0,0.0,0.0580769516527653,0.0,0.724303960800171,0.0,0.061677772551775,151.0,1.0,0.392604529857635,0.0,0.0,0.0,0.5,0.21534937620163,,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,241.0,0.234708055853844,1.41036784648895,0.0,0.0,4.70043992996216,0.0,0.0,0.0,1.09204828739166,0.0,,6.0,0.819725036621094,0.301472395658493,0.0,0.0,0.0,1.0,0.0,15.3234071731567,0.0,,0.0,15.6604595184326,0.0,0.0,673.000671386719,21.7670211791992,0.0,0.0,3.0,0.0,0.0,770.127380371094,0.0,0.0,19.3246440887451,38.689998626709,1032.09631347656,13.6604595184326,0.428571432828903,0.0,,884.0751953125,0.0,0.0,0.0,0.0,593.815002441406,17.0,,0.0,0.0,3.41278743743896,0.0,0.0,0.0,9.25914859771729,0.0,0.0,6.30886173248291,9.72190475463867,0.0,0.0,1.0,0.735702276229858,0.0,5.40972709655762,0.0,0.0,0.0,0.0,4.77893209457397,0.0,0.201184466481209,2.0,0.0,3.5890052318573,66.0,1.0,0.0,0.0,2.52724933624268,0.0,0.603998422622681,0.0,1.0,1.75920295715332,0.0
-InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,3.98633313179016,0.0,0.0,0.0,0.0,4.72932100296021,3.0884165763855,3.71516728401184,0.0,0.0,1.0,0.0,0.0,1.16181898117065,0.0,0.0,32.5137481689453,0.0,-0.47065606713295,0.0,0.0,0.0,5.0,15.2908163070679,0.0,-0.299022048711777,6.0,8.28341865539551,0.0,0.440170526504517,6.73656511306763,0.0,-0.359921753406525,0.0,0.444444447755814,10.4795894622803,19.2144622802734,14.8622303009033,0.0,22.0591220855713,0.0,0.0,12.8881978988647,0.0,9.91901016235352,0.0,0.0,1.40929567813873,0.0,0.0,0.0,0.0,7.32613372802734,3635.13989257812,0.0,0.0608580633997917,1.0,0.370145112276077,0.0,4.81914091110229,0.0,0.0,0.230946183204651,0.0,3.11802864074707,0.0,0.307199597358704,845.0,1.0,1.82232105731964,0.0,1.0,0.0,0.0,1.06005012989044,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,4162.0,0.349918752908707,1.35092091560364,0.0,0.0,6.24792766571045,0.0,0.0,0.0,2.29744696617126,0.0,0.0,5.0,0.836396872997284,0.494111806154251,0.0,0.0,0.0,9.0,0.0,60.6467323303223,0.0,0.0,0.0,48.0561561584473,0.0,0.0,2794.82080078125,71.5578842163086,5.0,0.0,5.0,0.0,0.0,3273.79467773438,0.0,0.0,95.026123046875,191.130004882812,4550.19775390625,97.2655029296875,0.307692319154739,1.31381452083588,0.0,5012.822265625,0.907166600227356,0.0,0.0,0.0,5307.51708984375,66.0,0.0,4.0,0.0,9.02996730804443,0.0,0.0,0.0,27.9823989868164,0.0,0.0,18.1029930114746,25.1398105621338,0.0,0.0,5.0,2.69691157341003,1.0,16.0511131286621,0.0,4.0,0.0,0.0,13.6519556045532,2.0,0.8179891705513,0.0,0.0,10.9723310470581,192.0,0.0,0.0,0.0,8.37149620056152,0.0,3.1832914352417,0.0,7.0,5.23039579391479,0.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.707068979740143,0.0,0.0,0.0,0.0,0.750154256820679,0.0,0.885919213294983,0.0,0.0,0.0,0.0,0.0,0.0153520172461867,0.0,0.0,9.55102062225342,0.0,-0.00508630322292447,0.0,0.0,0.0,0.0,4.48148155212402,0.0,-0.00231678085401654,0.0,2.26843094825745,0.0,-0.000261752778897062,1.44017744064331,0.0,-1.1171975529578e-05,0.0,0.75,2.34362530708313,2.38110160827637,3.05891346931458,0.0,7.27350282669067,0.0,0.0,4.27670907974243,0.0,2.95327591896057,0.0,0.0,0.238835453987122,0.0,0.0,0.0,0.0,2.04558372497559,469.010009765625,0.0,0.0,3.0,0.0481125228106976,0.0,1.3776113986969,0.0,0.0,0.0598527938127518,0.0,0.885475873947144,0.0,0.0459639020264149,151.0,2.0,0.359116762876511,0.0,0.0,0.0,0.0,0.194355383515358,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,240.0,0.185395404696465,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.725857973098755,0.190371423959732,0.0,0.0,0.0,0.0,0.0,13.3599882125854,0.0,0.0,0.0,14.1661853790283,0.0,0.0,804.59716796875,18.3323707580566,0.0,0.0,9.0,0.0,0.0,909.963134765625,0.0,0.0,17.498556137085,26.0200004577637,1179.61767578125,13.498556137085,0.428571432828903,0.0,0.0,1079.26013183594,0.0,0.0,0.0,0.0,752.67529296875,17.0,0.0,0.0,0.0,12.4071960449219,0.0,0.0,0.0,9.09601211547852,0.0,0.0,6.37700986862183,11.3998241424561,0.0,0.0,0.0,0.538451671600342,0.0,5.32368564605713,0.0,0.0,0.0,0.0,4.43315410614014,0.0,0.164266422390938,0.0,0.0,3.60758376121521,64.0,0.0,0.0,0.0,2.79330086708069,0.0,0.53222930431366,0.0,0.0,1.37313032150269,1.0
-InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,1.54764199256897,0.0,0.0,0.0,0.0,1.69841468334198,0.0,1.8323472738266,0.0,0.0,2.0,0.267261236906052,0.0,0.386446088552475,0.0,0.0,18.3402652740479,0.0,-0.231090471148491,0.0,0.0,1.0,9.0,9.98810958862305,0.0,0.0437207035720348,0.0,6.20408153533936,0.0,-0.000599027262069285,2.40871000289917,0.0,0.00975646916776896,0.0,0.875,3.17280125617981,2.40685200691223,3.85120058059692,0.0,14.2652168273926,0.0,0.0,9.23765277862549,0.0,7.16461944580078,0.0,0.0,0.734216749668121,0.0,0.0,0.0,0.0,5.09444665908813,2139.0400390625,0.0,0.0294627826660872,3.0,0.116078779101372,0.0,3.43199157714844,0.0,0.0,0.0580769516527653,0.0,2.28554344177246,0.0,0.0647992268204689,535.0,1.0,1.4615181684494,0.0,1.0,0.0,0.5,0.975509405136108,0.0,0.0,0.100000001490116,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1326.0,0.234708055853844,4.49533557891846,0.0,0.0,5.45943164825439,0.0,0.0,0.0,1.33920276165009,0.0,0.0,5.0,0.88454931974411,0.310301214456558,0.0,0.0,0.0,8.0,0.0,30.4511604309082,0.0,0.0,0.0,30.2243385314941,0.0,0.0,1488.64709472656,36.7763748168945,0.0,0.0,3.0,0.0,0.0,1632.63549804688,0.0,0.0,32.6642150878906,54.7400016784668,2036.595703125,29.6698150634766,0.466666668653488,0.0,0.0,1920.20861816406,0.0,0.0,0.0,0.0,1657.91027832031,27.0,0.0,0.0,0.0,14.6993274688721,0.0,0.0,0.0,15.7862462997437,0.0,0.0,10.7027082443237,11.2608127593994,0.0,0.0,0.0,1.00886201858521,0.0,8.87685298919678,0.0,3.0,0.0,0.0,7.08782720565796,0.0,0.25,2.0,0.0,5.30308437347412,104.0,0.0,0.0,0.0,3.80213856697083,0.0,1.37870669364929,0.0,1.0,2.56817173957825,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.428561210632324,0.0,0.0,0.0,0.0,0.475100815296173,0.0,0.0680413842201233,0.0,0.0,1.0,0.0,0.0,0.0318416431546211,0.0,0.0,7.11111116409302,0.0,-0.00993948988616467,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.000478020549053326,0.0,1.70414197444916,0.0,-0.0151079334318638,1.47827804088593,0.0,0.0118729267269373,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,5.38675117492676,0.0,0.0,2.81538414955139,0.0,2.11602544784546,0.0,0.0,0.323895931243896,0.0,0.0,0.0,0.0,1.30329406261444,289.019989013672,0.25,0.0,3.0,0.0481125228106976,0.0,0.658956468105316,0.0,0.0,0.0240562614053488,0.0,0.423842519521713,0.0,0.0518340393900871,67.0,1.0,0.117556966841221,0.0,0.0,0.0,0.0,0.0138888889923692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,1.14471423625946,0.0,0.0,4.16992521286011,0.0,0.0,0.0,1.5,0.0,0.0,5.0,0.531940639019012,0.20412415266037,0.0,0.0,0.0,0.0,0.0,9.7199764251709,0.0,0.0,0.0,9.33237075805664,0.0,0.0,464.611755371094,12.664740562439,0.0,0.0,3.0,0.0,0.0,502.644897460938,0.0,0.0,10.8309259414673,52.0400009155273,632.385803222656,4.69235849380493,0.400000005960464,0.0,0.0,483.969482421875,0.0,0.0,0.0,0.0,168.950820922852,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,1.0,0.0,0.0,2.86036610603333,0.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.526780605316162,0.0,0.0,0.504473328590393,2.0
-InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,8.88332939147949,0.0,0.0,0.0,0.0,12.9763450622559,2.80120301246643,4.42493104934692,0.0,0.0,4.0,0.0,0.0,0.544784069061279,0.0,0.0,19.3222351074219,0.0,-0.104785472154617,0.0,0.0,0.0,2.0,5.32544374465942,0.0,-0.146707057952881,5.0,1.97025585174561,0.0,0.0356549620628357,10.7790355682373,0.0,-0.0453006103634834,0.0,0.600000023841858,17.9260177612305,9.97220706939697,28.6168689727783,0.0,15.5999813079834,0.0,0.0,9.26879119873047,13.4982385635376,9.41183185577393,0.144337564706802,0.0,2.61490654945374,0.0,0.519891500473022,0.270282059907913,0.0,7.8988299369812,2599.06005859375,0.0,0.589479744434357,0.0,0.958827495574951,0.0,6.18051719665527,0.0,0.0,0.980714797973633,0.32902404665947,4.85979270935059,0.0,1.66323065757751,373.0,2.0,3.60707902908325,0.144337564706802,1.0,7.0,0.0,2.330322265625,0.0,0.599679350852966,1.15949189662933,0.0,0.0,0.821495711803436,0.0,1.0,0.0,0.0,1280.0,1.47153115272522,3.27918672561646,0.0,0.0,5.70043992996216,0.0,0.0,0.0,8.59029293060303,0.0,0.0,3.0,0.733243823051453,2.99700427055359,4.977219581604,0.0,0.0,2.0,0.0,30.6468143463135,2.16745042800903,0.0,0.0,30.9925518035889,0.0,0.0,2356.39990234375,53.6492881774902,3.0,0.0,0.0,0.0,0.0,3067.08764648438,0.0,4.0,72.5191421508789,118.220001220703,4950.5283203125,69.8549652099609,0.375,0.0,0.0,5953.7763671875,0.0,0.0,0.0,0.0,5376.9755859375,63.0,0.0,0.0,0.0,2.14426136016846,0.0,0.0,0.0,19.447229385376,0.0,0.0,11.8789520263672,11.5696105957031,0.0,0.0,0.0,3.89808940887451,0.0,12.8060855865479,4.99843406677246,5.0,0.441747069358826,0.0,12.4038457870483,0.0,2.15856170654297,0.0,0.0,9.74539661407471,162.0,2.0,0.716238915920258,0.0,8.06282424926758,0.0,5.80818510055542,0.0,5.0,6.23859453201294,0.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.5,0.0,0.0,2.0,0.0,0.513200223445892,0.0,0.70412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.69421482086182,0.0,0.0,0.0,0.0,0.0,0.0,2.93877553939819,0.0,0.0,0.0,1.38271605968475,0.0,0.0,0.942809045314789,0.0,0.0,0.0,0.666666686534882,1.5,1.0,1.88561809062958,0.0,5.61880207061768,0.0,0.0,3.40470051765442,0.0,2.34715056419373,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,1.65868926048279,271.0,0.0,0.0,0.0,0.0277777779847383,0.0,1.13290584087372,0.0,0.0,0.0555555559694767,0.0,0.756600141525269,0.0,0.0641500279307365,90.0,2.0,0.303561210632324,0.0,0.0,0.0,0.0,0.153877794742584,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.0,0.16666667163372,0.0,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.846294403076172,0.235702261328697,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,11.0,0.0,0.0,575.871765136719,14.0,0.0,0.0,8.0,0.0,0.0,650.17529296875,0.0,0.0,12.0,0.0,835.183166503906,6.0,0.400000005960464,0.0,0.0,681.418579101562,0.0,0.0,0.0,0.0,303.666290283203,12.0,0.0,0.0,0.0,11.6786317825317,0.0,0.0,0.0,6.81155490875244,0.0,0.0,4.96632671356201,8.59655952453613,0.0,0.0,0.0,0.333333343267441,0.0,4.08907318115234,0.0,0.0,0.0,0.0,3.46632647514343,0.0,0.0833333358168602,0.0,0.0,2.85758924484253,50.0,0.0,0.0,0.0,2.31649661064148,0.0,0.38490018248558,0.0,0.0,1.14011943340302,0.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,2.01969695091248,0.0,0.0,0.0,0.0,2.57593584060669,1.31556057929993,2.71424865722656,0.0,0.0,1.0,0.0,0.0,0.309093177318573,0.0,0.0,14.9173555374146,0.0,-0.0666496306657791,0.0,0.0,0.0,0.0,5.65289258956909,0.0,0.0117470845580101,0.0,2.390625,0.0,-0.0187786258757114,4.21336126327515,0.0,-0.213257566094398,0.0,1.0,7.70416402816772,13.8563365936279,12.2583503723145,0.0,10.5443086624146,0.0,0.0,5.98503732681274,0.0,4.61456966400146,0.0,0.0,0.618575513362885,0.0,0.0,0.0,0.0,3.45024061203003,581.049987792969,0.0,0.0,6.0,0.151394695043564,0.0,2.50855207443237,0.0,0.0,0.0642361119389534,0.0,1.74504494667053,0.0,0.12639494240284,267.0,5.0,0.994504392147064,0.0,4.0,0.0,0.0,0.587092876434326,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,691.0,0.175925925374031,1.22054314613342,0.0,0.0,5.32192802429199,0.0,0.0,0.0,2.41710042953491,0.0,0.0,9.0,0.733690202236176,0.422030478715897,0.0,0.0,0.0,0.0,0.0,23.4578647613525,0.0,0.0,0.0,23.9373016357422,0.0,0.0,1326.71350097656,36.0993919372559,2.0,0.0,6.0,0.0,0.0,1627.68225097656,0.0,0.0,43.649845123291,68.2799987792969,2438.22290039062,45.0296783447266,0.5,0.0,0.0,2680.447265625,0.0,0.0,0.0,0.0,2227.60888671875,39.0,0.0,0.0,0.0,5.15518665313721,0.0,0.0,1.0,14.438793182373,0.0,0.0,9.51974487304688,15.9953508377075,0.0,0.0,0.0,1.58440625667572,0.0,8.94760608673096,0.0,1.0,0.0,0.0,7.82905960083008,0.0,0.627484321594238,0.0,0.0,7.05717468261719,110.0,0.0,0.0,0.0,5.87548542022705,0.0,1.39562058448792,0.0,0.0,3.91169095039368,0.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.56891417503357,0.0,0.0,1.14982986450195,0.0,0.471404522657394,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,69.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.82842707633972,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.489666193723679,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,119.528099060059,2.0,0.0,0.0,0.0,0.0,0.0,94.1822280883789,0.0,0.0,1.0,0.0,58.7082901000977,0.0,0.333333343267441,0.0,0.0,24.290111541748,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,10.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.59116077423096,0.0,0.0,0.0,0.0,1.47534155845642,0.0,1.7287585735321,0.0,0.0,3.0,0.816496610641479,0.0,0.454747587442398,0.0,0.0,17.3553714752197,0.0,-0.245654344558716,0.0,0.0,0.0,0.0,7.51300716400146,0.0,-0.0653489530086517,0.0,4.73338222503662,0.0,0.163060948252678,4.12805366516113,0.0,-0.078241765499115,0.0,0.857142865657806,5.11439657211304,2.45254445075989,5.82603883743286,0.0,12.9774408340454,0.0,0.0,6.93442583084106,1.42066359519958,5.57166004180908,0.0,0.0,1.12360525131226,0.0,0.0,0.102062076330185,0.0,3.33383083343506,1101.0400390625,0.0,0.0,4.0,0.103465132415295,0.0,2.06583952903748,0.0,0.0,0.0555555559694767,0.0170103460550308,1.28309404850006,0.0,0.0706150457262993,426.0,2.0,0.685382962226868,0.0,1.0,1.0,0.333333343267441,0.392142742872238,0.0,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1040.0,0.16666667163372,3.53533577919006,0.0,0.0,5.39231729507446,0.0,0.0,0.0,2.88494110107422,0.0,0.0,10.0,0.953983008861542,0.23848395049572,2.0800838470459,0.0,0.0,0.0,0.0,31.0361614227295,0.0,0.0,0.0,25.6121978759766,0.0,0.0,1299.17041015625,38.0025863647461,1.0,0.0,8.0,0.0,0.0,1477.47668457031,0.0,1.0,38.7770576477051,35.5299987792969,1996.11413574219,28.2801055908203,0.461538463830948,0.0,0.0,1908.12280273438,0.0,0.0,0.0,0.0,1540.85986328125,31.0,0.0,0.0,0.0,9.90748405456543,0.0,0.0,0.0,15.4578189849854,0.0,0.0,9.9198522567749,14.4015293121338,0.0,0.0,1.0,2.08073353767395,0.0,9.30275917053223,1.57125854492188,2.0,0.20412415266037,0.0,7.37979888916016,1.0,0.576132595539093,2.0,0.0,5.11881542205811,106.0,0.0,0.144337564706802,0.0,3.89253330230713,0.0,1.43263149261475,0.0,0.0,2.48553776741028,0.0
-InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,11.6532392501831,0.0,0.0,0.0,0.0,16.2653503417969,1.944580078125,4.89177417755127,0.0,0.0,5.0,0.0,0.0,0.507839798927307,0.0,0.0,26.0740737915039,0.0,-0.124755285680294,0.0,0.0,0.0,8.0,8.54222202301025,0.0,-0.105167910456657,5.0,4.08163261413574,0.0,0.0957601815462112,10.694429397583,0.0,-0.180048167705536,0.0,0.875,17.2132587432861,9.78886222839355,27.0625972747803,0.0,20.9199733734131,0.0,0.0,12.8877143859863,9.83277034759521,12.926718711853,0.0,0.0,3.49788618087769,0.0,0.0,0.417555570602417,0.0,10.4827661514282,5344.06005859375,0.0,0.0721687823534012,0.0,1.19770908355713,0.0,8.28645133972168,0.0,0.0,0.341478914022446,0.296267241239548,6.34908819198608,0.0,0.815297961235046,788.0,1.0,4.70547866821289,0.0,1.0,6.0,0.0,3.23337483406067,0.0,0.0,1.54697179794312,0.0,0.0,0.0721687823534012,0.0,2.0,0.0,0.0,2984.0,0.407764822244644,8.49854850769043,0.0,0.0,6.04439401626587,0.0,0.0,0.0,8.12343597412109,0.0,0.0,2.0,0.807186305522919,1.14778995513916,4.80323028564453,0.0,0.0,11.0,0.0,37.6468124389648,1.44903707504272,0.0,0.0,37.9925537109375,0.0,0.0,2936.02026367188,64.649284362793,2.0,0.0,0.0,0.0,0.0,3679.90502929688,0.0,4.0,76.420036315918,118.220001220703,5937.46240234375,70.977653503418,0.466666668653488,0.0,0.0,6675.01123046875,0.0,0.0,0.0,0.0,5943.384765625,70.0,0.0,0.0,0.0,8.28097629547119,0.0,0.0,0.0,24.5601139068604,0.0,0.0,15.1383180618286,22.0230903625488,0.0,0.0,0.0,5.11469078063965,0.0,16.3871917724609,10.1600275039673,5.0,0.675528645515442,0.0,13.6240634918213,0.0,1.97892928123474,0.0,0.0,10.8622388839722,192.0,1.0,0.525080382823944,0.0,9.31106758117676,0.0,7.30545854568481,0.0,7.0,6.9972562789917,0.0
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,1.03887152671814,0.0,0.0,0.0,0.0,0.891359627246857,0.5,0.952015101909637,0.0,0.0,0.0,0.666666686534882,1.0,0.354995012283325,0.0,0.0,10.5155553817749,0.0,-0.179683208465576,0.0,0.0,0.0,1.0,4.24489784240723,0.0,-0.0371492840349674,0.0,2.34319519996643,0.0,0.132507562637329,2.28916168212891,0.0,-0.112590871751308,0.0,1.0,2.90863704681396,2.52506470680237,3.23302745819092,0.0,7.83586072921753,0.0,0.0,4.8716835975647,0.0,3.80042028427124,0.0,0.0,0.413168996572495,0.0,0.0,0.0,0.0,2.74217414855957,302.070007324219,0.0,0.159020692110062,2.0,0.0328403674066067,0.0,1.9956511259079,0.0,0.5,0.159856364130974,0.0,1.02717709541321,0.142857149243355,0.137766435742378,181.0,0.0,0.581731975078583,0.0,2.0,0.0,0.0,0.307600766420364,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,310.0,0.321975260972977,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.435857951641083,0.0,0.0,0.0,4.0,0.0,23.5311241149902,0.0,0.0,0.0,20.775426864624,0.0,0.0,801.843811035156,30.74365234375,1.0,0.0,2.0,0.0,0.0,928.041931152344,1.0,0.0,21.5993919372559,,1258.33752441406,20.5513858795166,0.5,0.0,0.0,872.698608398438,0.200000002980232,0.0,0.0,1.0,741.372985839844,16.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,1.0,10.1293916702271,0.0,0.0,6.66470384597778,5.69378614425659,0.0,1.0,0.0,1.12200844287872,0.0,6.25553274154663,0.0,2.0,0.0,0.0,4.85859775543213,0.0,0.25,0.0,0.0,3.76564860343933,72.0,0.0,0.0,0.0,2.46063017845154,0.0,0.765248000621796,0.0,1.0,1.74958980083466,0.0
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,1.05117642879486,0.0,0.0,0.0,0.0,1.15451741218567,0.5,1.27523279190063,0.0,0.0,0.0,0.0,0.0,0.373131155967712,0.0,0.0,17.0526313781738,0.0,-0.168569728732109,0.0,0.0,0.0,7.0,9.83364868164062,0.0,-0.0904469639062881,1.0,6.81656789779663,0.0,0.125722497701645,1.66449689865112,0.0,-0.0274673625826836,0.0,1.0,2.31749081611633,0.685006737709045,2.72201633453369,0.0,12.329610824585,0.0,0.0,7.41583490371704,0.0,5.03468084335327,0.0,0.0,0.36873984336853,0.0,0.0,0.0,0.0,3.20450973510742,1102.05004882812,0.0,0.0,2.0,0.0372678004205227,0.0,2.29928851127625,0.0,0.0,0.0277777779847383,0.0,1.51010203361511,0.0,0.0320644564926624,343.0,1.0,0.877377927303314,0.0,1.0,0.0,0.0,0.436116397380829,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,846.0,0.0833333358168602,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.825741112232208,0.107038088142872,0.0,0.0,0.0,3.0,0.0,36.3344345092773,0.0,0.0,0.0,24.0662136077881,0.0,0.0,1153.22277832031,29.0068683624268,1.0,0.0,4.0,0.0,0.0,1251.40393066406,0.0,0.0,28.8810997009277,40.5400009155273,1534.23889160156,30.6373195648193,0.5,0.0,0.0,1555.71618652344,0.0,0.0,0.0,0.0,1372.50964355469,23.0,0.0,0.0,0.0,15.6577882766724,0.0,0.0,0.0,14.0875759124756,0.0,0.0,9.16823387145996,10.6466913223267,0.0,0.0,1.0,0.945705771446228,1.0,7.44298601150513,0.0,4.0,0.0,0.0,5.2708568572998,2.0,0.0833333358168602,0.0,0.0,4.12040996551514,84.0,0.0,0.0,0.0,3.07757043838501,0.0,0.743748545646667,0.0,0.0,2.05220913887024,0.0
-InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.641410350799561,0.0,0.0,0.0,0.0,0.648192048072815,0.650697648525238,1.23978161811829,0.0,0.0,2.0,0.622369885444641,0.0,0.342639356851578,0.0,0.0,14.0625,0.0,-0.128971055150032,0.0,0.0,0.0,1.0,6.66666650772095,0.0,-0.0384424291551113,1.0,4.42361116409302,0.0,-0.0667934566736221,2.03685593605042,0.0,0.0453846454620361,0.0,0.800000011920929,3.16421484947205,2.40685200691223,4.14788961410522,0.0,9.00554370880127,0.0,0.0,4.6975154876709,0.0,3.0011670589447,0.0,0.0,0.335278689861298,0.0,0.0,0.0,0.0,1.72996127605438,544.059997558594,0.0,0.0,3.0,0.0259728021919727,0.0,1.18237721920013,0.0,0.0,0.0240562614053488,0.0,0.714371144771576,0.0,0.0313375033438206,208.0,0.0,0.336849838495255,0.0,2.0,0.0,0.0,0.178174614906311,0.0,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,454.0,0.0680413842201233,2.00593781471252,0.0,0.0,5.0,0.0,0.0,0.0,2.05947661399841,0.0,0.0,6.0,0.826525628566742,0.135508760809898,0.0,0.0,0.0,0.0,0.0,19.8178520202637,0.0,0.0,0.0,18.6017646789551,0.0,0.0,733.832153320312,25.1514129638672,1.0,0.0,3.0,0.0,0.0,816.767700195312,0.0,0.0,24.5428504943848,75.9599990844727,1059.64514160156,25.7321262359619,0.444444447755814,0.0,0.0,1036.65515136719,0.25,0.0,0.0,0.0,878.486267089844,21.0,0.0,1.0,0.0,2.33481526374817,0.0,0.0,1.0,12.1293916702271,0.0,0.0,7.54091262817383,7.18844223022461,0.0,0.0,1.0,1.24845516681671,0.0,6.76525354385376,0.0,3.0,0.0,0.0,4.47721195220947,0.0,0.20412415266037,1.0,0.0,3.78550004959106,74.0,0.0,0.0,0.0,2.85757112503052,0.0,0.492379188537598,0.0,0.0,1.7507758140564,0.0
-InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,1.39513182640076,0.0,0.0,0.0,0.0,1.32307195663452,0.0,0.875813364982605,0.0,0.0,2.0,0.0,0.0,0.209290400147438,0.0,0.0,14.0625,0.0,-0.116025291383266,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.0543715469539165,1.0,4.42361116409302,1.0,-0.0209574215114117,2.94117164611816,0.0,-0.108340352773666,0.0,1.0,4.09966707229614,2.94168281555176,5.01118803024292,0.0,10.4716148376465,0.0,0.0,5.32543992996216,1.14297616481781,4.66975975036621,0.0,0.0,1.20851135253906,0.0,0.0,0.111803397536278,0.0,2.29582524299622,489.040008544922,0.0,0.0,3.0,0.0166666675359011,0.0,1.57055389881134,0.0,0.0,0.0240562614053488,0.0,0.820127427577972,0.0,0.0665826052427292,200.0,1.0,0.425801187753677,0.0,0.0,1.0,0.0,0.22048357129097,0.0,0.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,1.0,448.0,0.0680413842201233,2.81981444358826,0.0,0.0,5.0,1.0,0.0,0.0,2.45847105979919,0.0,0.0,5.0,0.594486236572266,0.175366476178169,2.38110160827637,0.0,0.0,0.0,0.0,32.5599632263184,0.0,0.0,0.0,20.5679378509521,0.0,0.0,1033.68347167969,32.357250213623,1.0,0.0,3.0,0.0,0.0,1156.97143554688,0.0,1.0,30.3017807006836,32.5900001525879,1535.26586914062,36.5125350952148,0.5,0.0,0.0,1379.13293457031,0.0,0.0,0.0,0.0,1160.30908203125,21.0,0.0,1.0,0.0,1.79389321804047,0.0,0.0,0.0,12.3449354171753,0.0,1.0,7.33733558654785,7.49349641799927,0.0,0.0,1.0,2.18682599067688,0.0,7.37670469284058,1.27788615226746,2.0,0.25,0.0,4.85138034820557,2.0,0.117851130664349,0.0,0.0,3.65645432472229,78.0,0.0,0.0,0.0,2.47248840332031,0.0,1.11561226844788,0.0,0.0,1.29035663604736,0.0
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.695948123931885,0.0,0.0,0.0,0.0,0.71141517162323,0.0,0.973315417766571,0.0,0.0,0.0,0.0,0.0,0.208152368664742,0.0,0.0,12.4567470550537,0.0,-0.0563267841935158,0.0,0.0,0.0,2.0,6.07438039779663,0.0,-0.0625165328383446,0.0,3.76923084259033,0.0,-0.0144907310605049,1.79343962669373,0.0,0.0242915917187929,0.0,1.0,2.44252419471741,2.18224716186523,2.95225691795349,0.0,8.92744255065918,0.0,0.0,5.30963277816772,0.0,3.80571627616882,0.0,0.0,0.36455824971199,0.0,0.0,0.0,0.0,2.52325201034546,784.049987792969,0.25,0.0,1.0,0.0304290316998959,0.0,1.60636961460114,0.0,1.78549027442932,0.0737416818737984,0.0,1.03550899028778,0.0,0.0778678804636002,261.0,0.0,0.420228838920593,0.0,0.0,0.0,0.0,0.175596728920937,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,485.0,0.170103460550308,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.835235416889191,0.256364077329636,0.0,0.0,0.0,3.0,0.0,17.7999401092529,0.0,0.0,0.0,18.3570995330811,0.0,0.0,899.238098144531,24.3818283081055,1.0,0.0,5.0,0.0,0.0,1001.50677490234,1.0,0.0,22.7141990661621,,1271.64916992188,16.2432613372803,0.5,1.31037068367004,0.0,1126.97546386719,0.0,0.0,0.0,1.0,779.963806152344,20.0,0.0,2.0,0.0,6.93297576904297,0.0,0.0,0.0,11.3804693222046,0.0,0.0,7.75402021408081,7.89757919311523,0.0,0.0,1.0,0.89516818523407,0.0,6.73697376251221,0.0,1.0,0.0,0.0,5.2795991897583,0.0,0.117851130664349,0.0,0.0,4.08253812789917,78.0,0.0,0.0,0.0,3.06923675537109,0.0,0.627356469631195,0.0,2.0,1.78118598461151,1.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.195165738463402,0.0,0.0,5.0,0.0,-0.13063557446003,0.0,0.0,0.0,0.0,2.25,0.0,0.0570457205176353,0.0,4.0,0.0,-0.023993007838726,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.01016235351562,0.0,0.0,1.19931364059448,0.0,0.770878255367279,0.0,0.0,0.149071201682091,0.0,0.0,0.0,0.0,0.166267320513725,80.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,19.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.5,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.91855525970459,0.0,0.0,0.0,0.0,0.0,0.0,6.49444532394409,0.0,0.0,0.0,5.02445030212402,0.0,0.0,117.620849609375,4.88583660125732,0.0,0.0,0.0,0.0,0.0,103.590843200684,0.0,0.0,2.88555788993835,46.3300018310547,90.324577331543,0.0,0.333333343267441,0.0,0.0,32.3028564453125,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,0.0,0.0,0.0,0.0,0.40824830532074,1.0,1.80209517478943,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,0.0608580633997917,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.193649172782898,0.0,0.0,0.0,0.0,0.220386534929276,0.0,0.144337564706802,0.0,0.0,2.0,0.0,0.0,0.053813599050045,0.0,0.0,10.0,0.0,-0.0235660187900066,0.0,0.0,0.0,6.0,7.11111116409302,0.0,-0.00540859717875719,0.0,7.0,0.0,0.0014878319343552,0.40824830532074,0.0,0.000510912039317191,0.0,1.0,0.433012694120407,0.0,0.492799282073975,0.0,7.26720476150513,0.0,0.0,4.30486822128296,0.0,2.74307560920715,0.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0,1.5977611541748,751.02001953125,0.0,0.0,0.0,0.0,0.0,0.834212124347687,0.0,0.0,0.0,0.0,0.564294874668121,1.0,0.0,105.0,0.0,0.21401558816433,0.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,149.0,0.0,3.65134453773499,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.862501442432404,0.0,0.0,0.0,0.0,4.0,0.0,10.7199764251709,0.0,0.0,0.0,9.69235897064209,0.0,0.0,453.650329589844,9.66474056243896,0.0,0.0,0.0,0.0,0.0,437.847290039062,0.0,0.0,8.66474056243896,29.2600002288818,433.594543457031,7.66474103927612,0.5,0.0,0.0,374.223999023438,0.0,0.0,0.0,0.0,307.020416259766,8.0,0.0,0.0,0.0,6.12046384811401,0.0,0.0,0.0,7.81999111175537,0.0,0.0,4.80806064605713,0.0,0.0,0.0,0.0,0.288675129413605,1.0,3.38962864875793,0.0,4.0,0.0,0.0,2.10095357894897,0.0,0.0,0.0,0.0,1.24950933456421,36.0,0.0,0.0,0.0,0.901047587394714,0.0,0.182574182748795,0.0,0.0,0.27629292011261,1.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.332954734563828,0.0,0.0,6.0,0.0,-0.10978115350008,0.0,0.0,0.0,0.0,2.22222232818604,0.0,-0.157440677285194,1.0,3.0,0.0,0.100744463503361,1.33333337306976,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,4.200599193573,0.0,0.0,2.0257134437561,0.0,1.73519885540009,0.0,0.0,0.423858374357224,0.0,0.0,0.0,0.0,0.560031235218048,19.0400009155273,0.0,0.0,0.0,0.067763090133667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.640151858329773,0.0,0.0,0.0,0.0,0.0,0.0,22.9744453430176,0.0,0.0,0.0,9.56765842437744,0.0,0.0,210.162460327148,19.0548820495605,1.0,0.0,0.0,0.0,0.0,200.022796630859,0.0,0.0,15.7279424667358,37.2999992370605,194.496383666992,0.0,0.333333343267441,0.0,0.0,98.8671493530273,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,2.64273452758789,0.0,0.0,0.0,1.0,0.666666686534882,0.0,2.48803377151489,0.0,1.0,0.0,0.0,1.33333337306976,2.0,0.333333343267441,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,0.437030732631683,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,7.33929777145386,0.0,0.0,0.0,0.0,9.17217445373535,3.25471925735474,7.58908414840698,0.0,0.0,10.0,4.34366083145142,0.0,1.57845425605774,0.0,0.0,50.0065498352051,0.333333343267441,-0.67102986574173,0.0,0.0,0.0,4.0,21.3266181945801,0.0,-0.0665315091609955,5.0,10.9301128387451,0.0,-0.17443685233593,13.6870145797729,0.0,0.328104496002197,0.0,0.75,20.7300090789795,0.0,32.1286849975586,0.0,35.3467788696289,0.0,0.0,19.7898139953613,4.51917362213135,16.1167888641357,0.0,0.0,2.74674010276794,0.0,0.0,0.0416666679084301,0.0,11.8547830581665,11219.16015625,0.0,0.0255155190825462,6.0,0.608193039894104,0.0,7.91240072250366,0.0,0.0,0.15311436355114,0.00850517302751541,5.23556709289551,0.0,0.288151621818542,1949.0,6.0,3.19531607627869,0.0,3.0,4.0,1.31037068367004,1.83800458908081,0.0,0.0,4.86904907226562,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,13890.0,0.42017012834549,11.3853521347046,0.0,0.0,6.88264322280884,0.0,0.0,0.0,31.4605026245117,0.0,0.0,10.0,0.828842580318451,1.0168741941452,1.52262949943542,0.0,0.0,5.0,0.0,69.7335815429688,0.0,0.0,0.0,70.0029449462891,0.0,0.0,4639.70068359375,106.564834594727,8.0,0.0,0.0,0.0,0.0,5550.14892578125,0.0,1.0,132.407928466797,,8151.9091796875,139.094329833984,0.428571432828903,0.25,0.0,9528.9716796875,1.12468266487122,0.0,0.0,1.0,9738.9296875,115.0,0.0,1.0,0.0,7.36364269256592,0.0,0.0,0.0,43.6701164245605,0.0,0.0,27.730884552002,31.4953594207764,0.0,0.0,4.0,5.35378885269165,2.0,26.2581615447998,1.38504493236542,12.0,0.144337564706802,0.0,23.0372104644775,0.0,1.97828781604767,4.0,0.0,17.5672569274902,314.0,6.0,0.0833333358168602,0.0,14.4076108932495,0.0,5.65123605728149,0.0,8.0,10.5255298614502,0.0
-InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,1.87188005447388,0.0,0.0,2.0,0.0,2.27084279060364,0.0,2.16280579566956,0.0,0.0,2.0,0.0,0.0,0.212462276220322,0.0,0.0,11.1111106872559,0.0,-0.167562410235405,0.0,0.0,0.0,0.0,4.03292179107666,0.0,0.0983444154262543,0.0,1.67521369457245,0.0,-0.054496880620718,3.27664303779602,0.0,0.027548449113965,0.0,0.75,5.67562961578369,7.73231601715088,8.51816654205322,0.0,9.20382785797119,0.0,0.0,5.15892505645752,0.0,4.01978397369385,0.0,0.0,0.567162871360779,0.0,0.0,0.0,0.0,2.98564219474792,660.039978027344,0.0,0.0279508493840694,3.0,0.138828083872795,0.0,2.21493148803711,0.0,0.577350258827209,0.109435893595219,0.0,1.45376932621002,0.5,0.176788255572319,193.0,2.0,0.826461315155029,0.0,0.0,0.0,0.0,0.454105347394943,0.0,0.0,0.25,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,379.0,0.376550942659378,1.69010984897614,0.0,0.0,5.0,0.0,0.0,0.0,4.32634162902832,0.0,0.0,6.0,0.801937937736511,0.696713507175446,0.0,0.0,0.0,0.0,0.0,17.4399528503418,0.0,0.0,0.0,19.3294811248779,0.0,0.0,1157.70361328125,29.2432613372803,1.0,0.0,4.0,0.0,0.0,1407.697265625,1.0,0.0,30.1604080200195,52.0099983215332,2111.23706054688,24.855655670166,0.428571432828903,0.25,0.0,2054.01171875,0.63245552778244,0.0,0.0,1.0,1542.21044921875,28.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,11.2840929031372,1.0,0.0,7.68154048919678,8.61478137969971,0.0,0.0,1.0,1.21379792690277,1.0,7.23468542098999,0.0,1.0,0.0,0.0,6.49244403839111,0.0,0.447758078575134,0.0,0.0,5.69810485839844,90.0,0.0,0.0,0.0,4.6434006690979,0.0,1.256875872612,0.0,0.0,3.21870398521423,0.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.272154480218887,0.0,0.0,0.0,0.0,0.179808929562569,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0492447726428509,0.0,0.0,6.125,0.0,-0.0244551729410887,0.0,0.0,0.0,1.0,3.11111116409302,0.0,-0.00094050879124552,0.0,1.79999995231628,0.0,0.000690620683599263,0.492799282073975,0.0,7.97899265307933e-05,0.0,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,5.22775173187256,0.0,0.0,3.06602072715759,0.0,1.88649046421051,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1.3057347536087,169.009994506836,0.0,0.0,1.0,0.0,0.0,0.745271801948547,0.0,0.0,0.0320750139653683,0.0,0.425320863723755,0.0,0.0226804614067078,60.0,1.0,0.134448006749153,0.0,0.0,0.0,0.0,0.0514344498515129,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.0,0.102062076330185,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.591533064842224,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,15.7127532958984,0.0,0.0,0.0,9.95173740386963,0.0,0.0,405.990844726562,10.9517374038696,0.0,0.0,5.0,0.0,0.0,422.194244384766,0.0,0.0,10.9034748077393,0.0,472.745483398438,6.90347480773926,0.400000005960464,0.0,0.0,342.472320556641,0.0,0.0,0.0,0.0,126.100547790527,7.0,0.0,0.0,0.0,7.73231601715088,0.0,0.0,0.0,5.81999111175537,0.0,0.0,3.9318516254425,3.96540641784668,0.0,0.0,0.0,0.20412415266037,0.0,2.91228413581848,0.0,1.0,0.0,0.0,2.30209517478943,1.0,0.0,0.0,0.0,1.59538793563843,34.0,0.0,0.0,0.0,1.10517168045044,0.0,0.269713371992111,0.0,0.0,0.348461717367172,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.239411175251007,0.0,,0.0,,0.286372244358063,0.0,0.0,,,1.0,0.0,,0.0168173983693123,,,6.125,0.0,-0.00572856608778238,,0.0,,0.0,2.51999998092651,,-0.0038037549238652,,1.79999995231628,0.0,-0.000120649856398813,0.816496610641479,,0.00435938173905015,,0.666666686534882,0.760079681873322,0.333333343267441,1.13807117938995,0.0,4.88675117492676,,,2.61004233360291,0.0,1.91068363189697,0.0,,0.262891709804535,,0.0,0.0,,1.07735025882721,233.009994506836,0.0,0.0,2.0,0.0,0.0,0.566452920436859,,0.0,0.0277777779847383,0.0,0.414672315120697,0.0,0.0438152849674225,58.0,1.0,0.087630569934845,0.0,,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,,0.0,62.0,0.0833333358168602,1.63299322128296,,,4.0,0.0,,,1.0,0.0,,5.0,0.536174178123474,0.16666667163372,0.0,,0.0,0.0,0.0,8.35998821258545,0.0,,,8.16618537902832,,0.0,381.779815673828,10.3323707580566,0.0,,4.0,,,402.901947021484,,0.0,7.33237028121948,26.0200004577637,478.589752197266,2.16618514060974,0.400000005960464,0.0,,320.166900634766,0.0,,,,85.6713714599609,7.0,,,,3.30192732810974,,,,5.98312759399414,,0.0,3.78769373893738,5.65685415267944,,,0.0,0.577350258827209,,3.3650438785553,0.0,1.0,0.0,,2.30453038215637,,0.0,,,1.4267463684082,36.0,0.0,0.0,,1.30473780632019,,0.303561210632324,0.0,0.0,0.333333343267441,1.0
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.640296638011932,0.0,0.0,0.0,0.0,0.551119387149811,0.0,1.36354494094849,0.0,0.0,0.0,0.0,0.0,0.617892742156982,0.0,0.0,19.0476188659668,0.0,-0.349193751811981,0.0,0.0,0.0,7.0,9.20918369293213,0.0,0.0281930826604366,1.0,9.58579921722412,0.0,0.115501619875431,2.19603204727173,0.0,-0.260361552238464,0.0,1.0,2.64943552017212,0.598408460617065,3.03774213790894,0.0,11.4252815246582,0.0,0.0,6.50804281234741,0.531329274177551,4.6284875869751,0.0,0.0,0.504339337348938,0.0,0.0,0.0190900880843401,0.0,2.70034766197205,1180.09997558594,0.0909090936183929,0.0559016987681389,0.0,0.0,0.0,1.7373263835907,0.0,1.27060055732727,0.0645284727215767,0.0,1.01635885238647,0.365148365497589,0.0581285208463669,444.0,0.0,0.560745537281036,0.0,0.0,0.0,0.0,0.362473607063293,0.0,0.0,0.0,0.0,3.0,0.117851130664349,0.0,0.0,0.0,0.0,1197.0,0.16666667163372,0.0,0.0,0.0,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.540166974067688,0.165963649749756,0.0,0.0,0.0,4.0,0.0,28.4405288696289,0.0,0.0,0.0,24.9331035614014,0.0,0.0,964.361877441406,38.0726661682129,3.0,0.0,0.0,0.0,0.0,1051.25830078125,2.0,1.0,25.7217102050781,107.589996337891,1306.33959960938,25.2930908203125,0.5,1.19055080413818,0.0,1065.79455566406,1.21644043922424,0.0,0.0,2.0,1032.16345214844,21.0,0.0,1.0,0.0,6.35985279083252,0.0,0.0,0.0,15.8804693222046,0.0,0.0,9.75983905792236,5.5662636756897,0.0,0.0,2.0,2.66583180427551,1.0,9.66361618041992,1.138267993927,4.0,0.353553384542465,0.0,5.41651582717896,0.0,0.0,0.0,0.0,4.00667381286621,98.0,0.0,0.0,0.0,2.9625608921051,0.0,0.543943524360657,0.0,0.0,1.67722547054291,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.584445416927338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.190266981720924,0.0,0.0,6.0,0.0,-0.0728515684604645,0.0,0.0,0.0,1.0,1.63265311717987,0.0,-0.0749565586447716,0.0,5.33333349227905,0.0,0.0526746362447739,1.06066012382507,0.0,0.0,0.0,0.5,0.353553384542465,0.0,0.0,0.0,5.74268054962158,0.0,0.0,2.85617733001709,0.0,3.53213882446289,0.0,0.0,2.09263730049133,0.0,0.0,0.515432417392731,0.0,1.36370599269867,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.600801587104797,0.0,0.0,0.0,0.0,0.0,0.0,36.8510131835938,0.0,0.0,0.0,12.8069496154785,0.0,0.0,378.140472412109,37.9452095031738,0.0,0.0,0.0,0.0,0.0,374.143127441406,0.0,1.0,26.1382598876953,0.0,400.327880859375,0.0,0.333333343267441,0.0,0.0,128.86604309082,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,2.56066012382507,0.0,0.0,0.0,0.0,1.56066012382507,0.0,2.91421365737915,1.0,2.0,0.353553384542465,0.0,1.06066012382507,4.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,1.54629719257355,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763,0.0,0.0,5.0,0.0,-0.0332078598439693,0.0,0.0,0.0,1.0,4.0,0.0,0.0113530382514,0.0,4.0,0.0,-0.0365978591144085,0.0,0.0,0.0198230687528849,0.0,1.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,2.19801902770996,0.0,1.0765768289566,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.534522473812103,44.0200004577637,0.0,0.0,0.0,0.0,0.0,0.303045749664307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.922166585922241,0.0,0.0,0.0,0.0,0.0,0.0,20.4255065917969,0.0,0.0,0.0,7.90347480773926,0.0,0.0,206.063125610352,6.90347480773926,0.0,0.0,0.0,0.0,0.0,174.897933959961,0.0,0.0,5.90347480773926,0.0,125.042137145996,8.71275329589844,0.5,0.0,0.0,74.689338684082,0.0,0.0,0.0,0.0,28.1061096191406,2.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,4.12132024765015,0.0,0.0,2.41421365737915,0.0,0.0,0.0,1.0,0.0,0.0,1.35355341434479,0.0,1.0,0.0,0.0,0.70710676908493,2.0,0.0,0.0,0.0,0.353553384542465,14.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,5.80765914916992,0.0,0.0,0.0,0.0,7.16057634353638,10.797119140625,9.35339832305908,0.0,0.0,0.0,0.0,0.0,1.35550630092621,0.0,0.0,47.478458404541,0.0,-0.485535621643066,0.0,0.0,0.0,0.0,17.8752002716064,0.0,-0.0484974086284637,6.0,10.52734375,0.0,-0.193183839321136,14.4179229736328,0.0,-0.0436845421791077,0.0,0.928571403026581,21.3481788635254,0.0,32.1558609008789,0.0,30.2115345001221,0.0,0.0,18.6347312927246,0.0,15.2974863052368,0.0,4.0,2.83245873451233,0.0,0.0,0.129261121153831,0.0,10.2356443405151,4263.259765625,0.0476190485060215,0.0,14.0,0.539522230625153,0.0,7.05727195739746,0.0,0.868474066257477,0.125863581895828,0.0402007550001144,5.0102219581604,0.0,0.275738030672073,2634.0,6.0,3.15249872207642,0.0,10.0,0.0,0.0,2.10343360900879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17325.0,0.33791571855545,0.0,0.0,0.0,6.85798120498657,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.955862402915955,0.937020421028137,0.0,0.0,0.0,0.0,0.0,97.0624465942383,0.0,0.0,0.0,103.401390075684,0.0,0.0,5111.92529296875,131.952713012695,6.0,0.0,10.0,0.0,0.0,6165.72900390625,0.0,0.0,144.746276855469,426.420013427734,9326.4580078125,158.181365966797,0.481481492519379,1.29482793807983,0.0,10151.154296875,0.0,0.0,0.0,2.0,9572.197265625,110.0,0.0,2.0,0.0,9.36526298522949,0.0,0.0,0.0,42.8607139587402,0.0,0.0,26.7500953674316,37.7282447814941,0.0,0.0,0.0,8.81057643890381,0.0,28.9362106323242,0.0,0.0,1.15470051765442,0.0,21.4594135284424,0.0,2.54207372665405,0.0,0.0,17.9481086730957,326.0,2.0,0.524377405643463,0.0,15.1876564025879,0.0,4.7367959022522,0.0,0.0,10.9210119247437,2.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,1.26497995853424,0.0,0.0,0.0,0.0,1.19495368003845,0.0,1.60180592536926,0.0,0.0,4.0,0.0,0.0,0.166427701711655,0.0,0.0,15.3900003433228,0.100000001490116,-0.112346433103085,0.0,0.0,0.0,1.0,7.13580226898193,0.0,0.0193568989634514,0.0,4.5,0.0,0.0122478641569614,2.89393281936646,0.0,0.00971546303480864,0.0,1.0,3.25243210792542,1.53261888027191,3.60032296180725,0.0,12.2203359603882,0.0,0.0,6.58590936660767,0.0,5.29852533340454,0.0,0.0,0.831987082958221,0.0,0.0,0.0,0.0,3.31372451782227,1422.02001953125,0.0,0.0,4.0,0.149071201682091,0.0,2.0595850944519,0.0,0.0,0.0555555559694767,0.0,1.34905076026917,0.0,0.0641289129853249,364.0,2.0,0.846605122089386,0.0,0.0,0.0,0.0,0.462066680192947,0.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,816.0,0.16666667163372,6.56572437286377,0.0,0.0,5.24792766571045,0.0,0.0,0.0,3.11060929298401,0.0,0.0,10.0,0.635734438896179,0.214076176285744,0.0,0.0,0.0,1.0,0.0,19.7199764251709,0.0,0.0,0.0,20.9971122741699,0.0,0.0,1239.6875,27.6647415161133,0.0,0.0,8.0,0.0,0.0,1389.14331054688,0.0,0.0,26.6647415161133,6.48000001907349,1820.95654296875,20.3323707580566,0.5,0.0,0.0,1712.71203613281,0.0,0.0,0.0,0.0,1298.74731445312,26.0,0.0,0.0,0.0,11.8767204284668,0.0,0.0,0.0,13.8280630111694,0.0,0.0,9.05855083465576,14.3116302490234,0.0,0.0,0.0,1.40824830532074,2.0,8.28534698486328,0.0,0.0,0.0,0.0,6.33510780334473,0.0,0.333333343267441,0.0,0.0,4.65260648727417,94.0,0.0,0.0,0.0,3.58629703521729,0.0,1.37668943405151,0.0,0.0,2.48700189590454,0.0
-InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.714346528053284,0.0,0.0,0.0,0.0,0.695985853672028,0.125,1.27782678604126,0.0,0.0,3.0,0.436435788869858,0.0,0.370870351791382,0.0,0.0,20.0454540252686,0.0,-0.201298296451569,0.0,0.0,0.0,5.0,11.5226335525513,0.0,-0.0132272681221366,2.0,9.03686046600342,0.0,0.0804787576198578,2.15085911750793,0.0,-0.0860458984971046,0.0,0.875,2.55666494369507,2.10347986221313,3.05545926094055,0.0,13.7495250701904,0.0,0.0,7.77417659759521,0.0,5.65660810470581,0.0,0.0,0.645370423793793,0.0,0.0,0.0,0.0,3.23043608665466,1939.0400390625,0.0,0.0,3.0,0.0152145158499479,0.0,1.99568200111389,0.0,0.0,0.0240562614053488,0.0,1.28453171253204,0.0,0.0375895611941814,515.0,1.0,0.685038149356842,0.0,0.0,1.0,0.0,0.386277556419373,0.0,0.0,0.391486763954163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1411.0,0.0680413842201233,4.56919622421265,0.0,0.0,5.45943164825439,0.0,0.0,0.0,2.45879077911377,0.0,0.0,7.0,0.855553448200226,0.164266422390938,0.0,0.0,0.0,4.0,0.0,24.6833953857422,0.0,0.0,0.0,23.660737991333,0.0,0.0,1179.01049804688,29.5462970733643,1.0,0.0,3.0,0.0,0.0,1254.95373535156,0.0,0.0,29.2655773162842,62.0499992370605,1489.21276855469,24.4911079406738,0.466666668653488,0.0,0.0,1400.05920410156,0.0,0.0,0.0,0.0,1169.48181152344,26.0,0.0,1.0,0.0,11.5481672286987,0.0,0.0,0.0,16.3720321655273,0.0,0.0,10.5240755081177,12.0373210906982,0.0,0.0,1.0,1.30341649055481,0.0,8.89262199401855,0.0,3.0,0.0,0.0,6.29156684875488,0.0,0.117851130664349,1.0,0.0,4.4073281288147,98.0,2.0,0.0,0.0,3.31545758247375,0.0,0.721770942211151,0.0,1.0,2.02451276779175,0.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.207735031843185,0.0,0.0,0.0,0.0,0.182246178388596,0.0,0.246399641036987,0.0,0.0,0.0,0.0,0.0,0.058386106044054,0.0,0.0,7.11111116409302,0.0,-0.0322696194052696,0.0,0.0,0.0,6.0,3.92000007629395,0.0,0.029028968885541,0.0,2.38016533851624,0.0,-0.0205108150839806,0.492799282073975,0.0,-0.00502320751547813,0.0,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,5.54531621932983,0.0,0.0,3.51502966880798,0.0,2.44952630996704,0.0,0.0,0.100000001490116,0.0,0.0,0.0,0.0,1.69792556762695,369.029998779297,0.0,0.0,0.0,0.0,0.0,1.13564145565033,0.0,0.0,0.0,0.0,0.757076680660248,0.0,0.0,70.0,0.0,0.502847373485565,0.0,1.0,0.0,0.0,0.0788675099611282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,88.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.453041195869446,0.0,0.0,0.0,0.0,4.0,0.0,10.4944448471069,0.0,0.0,0.0,10.2458248138428,0.0,0.0,392.864410400391,11.218207359314,0.0,0.0,0.0,0.0,0.0,410.619842529297,0.0,0.0,12.3289251327515,32.6699981689453,453.736053466797,4.99655437469482,0.400000005960464,0.0,0.0,475.236450195312,1.0,0.0,0.0,0.0,118.212493896484,11.0,0.0,1.0,0.0,8.25481796264648,0.0,0.0,0.0,6.52709770202637,0.0,0.0,4.43185186386108,0.0,0.0,0.0,0.0,0.20412415266037,1.0,3.26583743095398,0.0,2.0,0.0,0.0,2.55209517478943,0.0,0.0,0.0,0.0,1.77216470241547,38.0,0.0,0.0,0.0,1.23017168045044,0.0,0.182246178388596,0.0,0.0,0.853643178939819,0.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.152642473578453,0.0,0.0,5.0,0.0,-0.0496864542365074,0.0,0.0,0.0,1.0,2.25,0.0,-0.0685682073235512,0.0,4.0,0.0,0.0419334247708321,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.68613719940186,0.0,0.0,2.51933932304382,0.0,2.13103771209717,0.0,0.0,0.524890661239624,0.0,0.0,0.0,0.0,1.04978132247925,29.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.375256448984146,0.0,0.0,0.0,0.0,0.0,0.0,28.1382598876953,0.0,0.0,0.0,9.85521221160889,0.0,0.0,242.588073730469,17.5679664611816,0.0,0.0,0.0,0.0,0.0,218.266159057617,0.0,0.0,17.4255065917969,0.0,180.682388305664,0.0,0.333333343267441,0.0,0.0,68.0624389648438,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,0.0,0.40824830532074,0.0,1.80209517478943,0.0,2.0,0.0,0.0,0.816496610641479,3.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.595170080661774,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.580187559127808,0.0,0.0,0.0,0.0,0.61141961812973,0.0,0.93403172492981,0.0,0.0,0.0,0.0,0.0,0.0153829231858253,0.0,0.0,9.55102062225342,0.0,-0.00502963876351714,0.0,0.0,0.0,0.0,4.48148155212402,0.0,-0.00247413129545748,0.0,2.47933888435364,0.0,-0.00018102556350641,1.35105729103088,0.0,-6.58309363643639e-06,0.0,1.0,1.84945595264435,1.31037068367004,2.38298654556274,0.0,7.27350282669067,0.0,0.0,4.2707257270813,0.0,2.98803377151489,0.0,0.0,0.262891709804535,0.0,0.0,0.0,0.0,2.01780605316162,469.010009765625,0.0,0.0,3.0,0.0277777779847383,0.0,1.30617260932922,0.0,0.0,0.0598527938127518,0.0,0.884900152683258,0.0,0.0459639020264149,168.0,2.0,0.386894524097443,0.0,0.0,0.0,0.0,0.202374130487442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,252.0,0.185395404696465,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.870211005210876,0.190371423959732,0.0,0.0,0.0,0.0,0.0,13.3599882125854,0.0,0.0,0.0,14.1661853790283,0.0,0.0,784.761596679688,18.3323707580566,0.0,0.0,9.0,0.0,0.0,881.181762695312,0.0,0.0,16.3323707580566,26.0200004577637,1130.16564941406,11.1661853790283,0.5,0.0,0.0,993.270812988281,0.0,0.0,0.0,0.0,656.499389648438,16.0,0.0,0.0,0.0,12.7816572189331,0.0,0.0,0.0,9.09601211547852,0.0,0.0,6.36017322540283,11.7084808349609,0.0,0.0,0.0,0.622008442878723,0.0,5.41804218292236,0.0,0.0,0.0,0.0,4.37700986862183,0.0,0.0833333358168602,0.0,0.0,3.36283898353577,64.0,0.0,0.0,0.0,2.78210639953613,0.0,0.496011286973953,0.0,0.0,1.50921308994293,1.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.239276692271233,0.0,0.0,2.0,0.0,0.0,0.0592663437128067,0.0,0.0,10.0,0.0,-0.00691558886319399,0.0,0.0,0.0,6.0,9.0,0.0,-0.0337733179330826,0.0,9.14285755157471,0.0,0.00616881065070629,0.0,0.0,0.00406665913760662,0.0,0.800000011920929,0.0,0.0,0.0,0.0,7.24264049530029,0.0,0.0,4.37132024765015,0.0,2.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.43566012382507,751.02001953125,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.364276707172394,0.0,0.0,122.0,0.0,0.213388353586197,0.0,0.0,0.0,0.0,0.119638346135616,0.0,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,165.0,0.0,3.37623620033264,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666619539260864,0.0,0.0,0.0,0.0,4.0,0.0,10.7199764251709,0.0,0.0,0.0,9.69235897064209,0.0,0.0,420.019256591797,8.66474056243896,0.0,0.0,0.0,0.0,0.0,392.238128662109,0.0,0.0,7.66474103927612,24.0599994659424,350.513763427734,6.66474103927612,0.444444447755814,1.0,0.0,302.890960693359,0.0,0.0,0.0,2.0,253.846069335938,7.0,0.0,0.0,0.0,5.29643678665161,0.0,0.0,0.0,7.65685415267944,0.0,0.0,4.91421365737915,0.0,0.0,0.0,0.0,0.0,0.0,3.12132024765015,0.0,4.0,0.0,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,34.0,0.0,0.0,0.0,0.728553414344788,0.0,0.0,0.0,0.0,0.426776707172394,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0596734099090099,0.0,0.0,4.0,0.0,-0.0337235257029533,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0038868214469403,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.02456378936768,0.0,0.0,1.15262603759766,0.0,0.963611364364624,0.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,109.019996643066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.944438815116882,0.0,0.0,0.0,0.0,0.0,0.0,4.71997594833374,0.0,0.0,0.0,3.69235849380493,0.0,0.0,103.269302368164,3.33237051963806,0.0,0.0,0.0,0.0,0.0,84.2656784057617,0.0,0.0,0.0,29.2600002288818,68.8070449829102,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.577350258827209,1.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,1.36088800430298,0.0,0.0,0.0,0.0,1.53873026371002,0.0,1.29687428474426,0.0,0.0,0.0,0.0,0.0,0.0922558382153511,0.0,0.0,13.4320983886719,0.0,-0.0219810679554939,0.0,0.0,0.0,1.0,5.76000022888184,0.0,-0.0463068820536137,0.0,3.48444437980652,0.0,0.0321035832166672,2.9750542640686,0.0,-0.00403363490477204,0.0,1.0,3.38035488128662,4.50854015350342,4.61595249176025,0.0,10.593695640564,0.0,0.0,5.89441823959351,0.0,4.70290756225586,0.0,0.0,0.729695737361908,0.0,0.0,0.0,0.0,3.19262623786926,628.039978027344,0.100000001490116,0.0,6.0,0.109108947217464,0.0,2.00318169593811,0.0,0.0,0.0481125228106976,0.0,1.32037937641144,0.0,0.116352938115597,274.0,2.0,0.750921726226807,0.0,0.0,0.0,0.0,0.380648612976074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,552.0,0.136082768440247,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.660817742347717,0.368390560150146,0.0,0.0,0.0,1.0,0.0,33.1454849243164,0.0,0.0,0.0,22.2358455657959,0.0,0.0,1203.39184570312,33.4716911315918,0.0,0.0,6.0,0.0,0.0,1366.18395996094,0.0,0.0,37.3562355041504,52.0400009155273,1817.27648925781,24.1393203735352,0.5,0.0,0.0,1670.65222167969,0.0,0.0,0.0,0.0,1161.79333496094,24.0,0.0,0.0,0.0,7.25204372406006,0.0,0.0,0.0,12.4138488769531,0.0,0.0,8.05855083465576,15.8385400772095,0.0,0.0,0.0,1.35105729103088,0.0,7.5029935836792,0.0,0.0,0.0,0.0,6.08022594451904,2.0,0.333333343267441,0.0,0.0,4.21766519546509,86.0,0.0,0.0,0.0,3.41826200485229,0.0,1.29484522342682,0.0,0.0,2.09337735176086,2.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,1.0,0.333333343267441,0.0,0.269802421331406,0.0,0.0,8.0,0.0,-0.116315901279449,0.0,0.0,0.0,5.0,7.0,0.0,-0.0998470187187195,1.0,7.19999980926514,0.0,0.111926056444645,0.0,0.0,-0.023603105917573,0.0,0.75,0.0,0.0,0.0,0.0,5.39099597930908,0.0,0.0,3.10068488121033,0.0,1.68953263759613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.877853214740753,385.019989013672,0.0,0.0,0.0,0.0,0.0,0.413011431694031,0.0,0.0,0.0,0.0,0.219874396920204,0.0,0.0,74.0,0.0,0.104443646967411,0.0,0.0,0.0,0.0,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0,1.76976454257965,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.956603944301605,0.0,0.0,0.0,0.0,2.0,0.0,9.54893779754639,0.0,0.0,0.0,7.99627590179443,0.0,0.0,251.499176025391,6.99627590179443,0.0,0.0,0.0,0.0,0.0,229.997955322266,0.0,0.0,6.10656118392944,29.4599990844727,196.198394775391,4.66418409347534,0.428571432828903,0.0,0.0,158.408325195312,0.0,0.0,0.0,0.0,121.230690002441,5.0,0.0,0.0,0.0,4.50879764556885,0.0,0.0,0.0,6.24264049530029,0.0,0.0,3.91421365737915,0.0,0.0,0.0,0.0,0.0,0.0,2.41421365737915,0.0,4.0,0.0,0.0,1.45710682868958,0.0,0.0,1.0,0.0,0.853553414344788,26.0,0.0,0.0,0.0,0.478553384542465,0.0,0.0,0.0,0.0,0.25,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.168171614408493,0.0,0.0,6.0,0.0,-0.0867317318916321,0.0,0.0,0.0,0.0,1.63265311717987,0.0,-0.0128095149993896,0.0,5.33333349227905,0.0,0.0154554387554526,1.06066012382507,0.0,0.0,0.0,0.5,0.353553384542465,0.0,0.0,0.0,4.90824842453003,0.0,0.0,2.11237239837646,0.0,2.31649661064148,0.0,0.0,1.11237239837646,0.0,0.0,0.20412415266037,0.0,0.61237245798111,259.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.44948983192444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.607770144939423,0.0,3.36358571052551,0.0,0.0,0.0,0.0,6.77446889877319,0.0,0.0,0.0,5.66418409347534,0.0,0.0,208.438781738281,7.99627590179443,0.0,0.0,0.0,0.0,0.0,198.32487487793,0.0,1.0,3.0,9.22999954223633,230.946090698242,0.0,0.333333343267441,0.0,0.0,79.263427734375,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,2.56066012382507,0.0,0.0,0.0,0.0,1.56066012382507,0.0,2.91421365737915,0.0,3.0,0.353553384542465,0.0,1.06066012382507,0.0,0.0,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,3.0,0.0,-0.0697282329201698,0.0,0.0,0.0,1.0,2.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,1.60356748104095,0.0,0.909137308597565,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,0.0,5.90347480773926,0.0,0.0,91.8749542236328,8.71275329589844,0.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,24.6561908721924,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,1.62696886062622,0.0,0.0,0.0,0.0,1.97110533714294,0.0,2.1840455532074,0.0,0.0,0.0,0.0,0.0,0.331382423639297,0.0,0.0,13.9591836929321,0.0,-0.218105524778366,0.0,0.0,0.0,0.0,5.78000020980835,0.0,0.0462476462125778,0.0,2.88000011444092,0.0,-0.00252450932748616,3.07395315170288,0.0,0.0320469290018082,0.0,1.0,5.23067235946655,8.66150188446045,7.55215978622437,0.0,10.2735023498535,0.0,0.0,6.18140935897827,0.0,4.7612886428833,0.0,0.0,0.578846037387848,0.0,0.0,0.0,0.0,3.44855713844299,1102.06994628906,0.57235711812973,0.0,1.0,0.0939324945211411,0.0,2.51151442527771,0.0,3.76302933692932,0.0801875367760658,0.0,1.75686252117157,0.0,0.118465080857277,307.0,1.0,0.997799277305603,0.0,0.0,0.0,0.0,0.55283260345459,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,670.0,0.213173180818558,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.8958380818367,0.40759339928627,0.0,0.0,0.0,2.0,0.0,21.5199165344238,0.0,0.0,0.0,22.8280372619629,0.0,0.0,1365.42236328125,33.8217811584473,2.0,0.0,5.0,0.0,0.0,1621.07409667969,2.0,0.0,35.1265335083008,121.839996337891,2306.42822265625,31.1541519165039,0.5,2.18224716186523,0.0,2340.3525390625,0.0,0.0,0.0,4.0,1886.13647460938,31.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,13.4054126739502,0.0,0.0,9.14786720275879,8.4934778213501,0.0,0.0,1.0,1.36557853221893,0.0,8.48842716217041,0.0,2.0,0.0,0.0,7.0207691192627,0.0,0.328532844781876,0.0,0.0,6.17600011825562,102.0,0.0,0.0,0.0,4.92845678329468,0.0,1.17085099220276,0.0,4.0,3.52726078033447,1.0
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,1.06673061847687,0.0,0.0,0.0,0.0,1.11805987358093,0.5,1.36995851993561,0.0,0.0,0.0,0.333333343267441,0.0,0.232480511069298,0.0,0.0,14.4099721908569,0.0,-0.0574504658579826,0.0,0.0,0.0,0.0,6.43787002563477,0.0,-0.0544153526425362,0.0,3.99583768844604,0.0,0.0108154136687517,2.78576731681824,0.0,-0.0737953186035156,0.0,0.833333313465118,3.45401000976562,3.08133912086487,4.3356409072876,0.0,10.4811973571777,0.0,0.0,5.69029808044434,0.0,4.27145290374756,0.0,0.0,0.591416001319885,0.0,0.0,0.0,0.0,2.69974112510681,370.059997558594,0.0,0.0,5.0,0.0509984381496906,0.0,1.76791286468506,0.0,0.0,0.0518340393900871,0.0,1.06872153282166,0.0,0.0881382301449776,316.0,0.0,0.533206284046173,0.0,2.0,0.0,0.0,0.22688926756382,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,667.0,0.151374712586403,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.965000927448273,0.291233360767365,0.0,0.0,0.0,0.0,0.0,36.1089019775391,0.0,0.0,0.0,24.8407764434814,0.0,0.0,1047.96740722656,36.9063415527344,0.0,0.0,7.0,0.0,0.0,1191.30029296875,0.0,0.0,38.7280426025391,43.3699989318848,1572.40515136719,34.7267036437988,0.454545468091965,0.0,0.0,1460.42578125,0.0,0.0,0.0,0.0,1075.4404296875,25.0,0.0,0.0,0.0,6.39426708221436,0.0,0.0,1.0,13.1209554672241,0.0,0.0,8.55855083465576,13.0106897354126,0.0,0.0,0.0,1.39516818523407,0.0,7.91611242294312,0.0,0.0,0.0,0.0,6.07945203781128,2.0,0.284517794847488,1.0,0.0,4.59700202941895,90.0,0.0,0.0,0.0,3.56158638000488,0.0,0.91360330581665,0.0,0.0,2.30855226516724,0.0
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0186339002102613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.231235846877098,0.0,0.0,6.0,0.0,-0.199081853032112,0.0,1.0,0.0,0.0,3.20000004768372,0.0,0.109469585120678,1.0,5.33333349227905,0.0,-0.0193323809653521,0.288675129413605,0.0,-0.00667327595874667,0.0,1.0,0.288675129413605,0.0,0.0,0.0,3.13991904258728,0.0,0.0,1.3216814994812,0.0,0.589670360088348,0.0,0.0,0.0456435456871986,0.0,0.0,0.0,0.0,0.194963529706001,70.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0789344683289528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,0.0,1.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.881711483001709,0.0,0.0,0.0,0.0,0.0,0.0,7.90892601013184,0.0,0.0,0.0,6.16246128082275,0.0,0.0,143.075759887695,7.21349287033081,1.0,0.0,0.0,0.0,0.0,128.020935058594,1.0,0.0,3.49827718734741,53.310001373291,116.228851318359,2.49827718734741,0.5,0.0,0.0,68.804931640625,0.0,0.0,0.0,0.0,37.8926086425781,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,2.77005553245544,0.5,0.0,0.0,2.0,0.40824830532074,0.0,2.18252205848694,0.0,0.0,0.0,0.0,0.866025388240814,0.0,0.0,1.0,0.0,0.577350258827209,20.0,1.0,0.0,0.0,0.0,0.0,0.0263523142784834,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,3.6075336933136,0.0,0.0,0.0,0.0,4.68471479415894,0.25,1.42892241477966,0.0,0.0,0.0,0.0,1.0,0.43500217795372,0.0,0.0,12.4567470550537,0.0,-0.228622242808342,0.0,0.0,0.0,2.0,4.34911251068115,0.0,0.0984530672430992,0.0,2.48828125,0.0,-0.0228299684822559,3.06982517242432,0.0,-0.199142158031464,0.0,0.75,5.29395484924316,4.24264049530029,8.15641498565674,0.0,11.1137495040894,0.0,0.0,6.59340715408325,1.15470051765442,7.77732419967651,0.0,0.0,3.56898164749146,0.0,0.0,0.892755091190338,0.0,4.03246784210205,385.070007324219,0.0,0.0372678004205227,0.0,0.149249538779259,0.0,3.24216198921204,0.0,0.0,0.184332758188248,0.0,2.48183035850525,0.0,0.278502225875854,183.0,0.0,1.46552443504333,0.0,2.0,2.0,0.0,0.995282053947449,0.0,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,405.0,0.347716152667999,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.860360383987427,0.615596115589142,0.0,0.0,0.0,2.0,0.0,47.1749382019043,0.0,0.0,0.0,27.6350154876709,0.0,0.0,1417.59130859375,75.3890151977539,2.0,0.0,0.0,0.0,0.0,1673.32006835938,0.0,1.0,42.1041107177734,62.6800003051758,2364.078125,39.1493873596191,0.428571432828903,0.0,0.0,2060.90991210938,0.0,0.0,0.0,0.0,1696.76635742188,24.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,11.9222850799561,0.0,0.0,7.39966535568237,6.87156677246094,0.0,0.0,2.0,2.35380864143372,1.0,7.7590389251709,0.730296730995178,0.0,0.353553384542465,0.0,5.42431783676147,3.0,0.36982524394989,0.0,0.0,4.68657207489014,86.0,2.0,0.0,0.0,3.92355966567993,0.0,2.3341372013092,0.0,2.0,2.06961703300476,0.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,1.88137233257294,0.0,0.0,0.0,0.0,2.49494576454163,0.0,1.9376163482666,0.0,0.0,0.0,0.0,0.0,0.229221642017365,0.0,0.0,9.2421875,0.0,-0.166599407792091,0.0,0.0,0.0,6.0,3.53875231742859,0.0,0.0858691334724426,0.0,1.546875,0.0,-0.0481136068701744,2.1363730430603,0.0,0.00713324500247836,0.0,0.75,3.67258810997009,2.80396580696106,5.36710071563721,0.0,8.42190551757812,0.0,0.0,5.70203447341919,0.0,4.62896919250488,0.0,0.0,0.47747141122818,0.0,0.0,0.0,0.0,3.7165515422821,974.039978027344,0.0,0.0430331490933895,0.0,0.0940491408109665,0.0,3.01035833358765,0.0,0.63245552778244,0.219020053744316,0.0,2.3822820186615,0.25,0.315344512462616,166.0,0.0,1.39094066619873,0.0,0.0,0.0,0.0,0.935019969940186,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,272.0,0.37359693646431,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.675110638141632,0.648104131221771,0.0,0.0,0.0,6.0,0.0,15.4399518966675,0.0,0.0,0.0,17.3294811248779,0.0,0.0,984.851196289062,25.5756320953369,1.0,0.0,0.0,0.0,0.0,1181.72888183594,1.0,0.0,23.1880264282227,53.7000007629395,1709.78369140625,16.3570995330811,0.428571432828903,0.333333343267441,0.0,1499.60827636719,1.0,0.0,0.0,2.0,1006.52691650391,21.0,0.0,0.0,0.0,5.41658639907837,0.0,0.0,0.0,9.54360580444336,0.0,0.0,6.84333658218384,8.90622711181641,0.0,0.0,1.0,0.894173979759216,1.0,6.28625202178955,0.0,3.0,0.0,0.0,5.43360376358032,0.0,0.191638320684433,0.0,0.0,4.78612565994263,78.0,0.0,0.0,0.0,4.15251350402832,0.0,1.14936113357544,0.0,3.0,2.7225456237793,0.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,1.10783922672272,0.0,0.0,0.0,0.0,1.17347240447998,0.0,1.61506271362305,0.0,0.0,2.0,0.0,0.0,0.340085357427597,0.0,0.0,14.4099721908569,0.0,-0.178155511617661,0.0,0.0,0.0,0.0,6.43787002563477,0.0,-0.0531510189175606,0.0,3.32179927825928,0.0,0.0924159958958626,2.99437594413757,0.0,-0.0247300174087286,0.0,0.800000011920929,4.12112474441528,5.26933193206787,5.2467827796936,0.0,10.4352989196777,0.0,0.0,5.52816295623779,0.0,3.91345882415771,0.0,0.0,0.451184451580048,0.0,0.0,0.0,0.0,2.800288438797,919.039978027344,0.111111111938953,0.0,6.0,0.0670614913105965,0.0,1.78141415119171,0.0,0.0,0.0481125228106976,0.0,1.17809188365936,0.0,0.0714758932590485,264.0,2.0,0.634576857089996,0.0,0.0,0.0,0.142857149243355,0.333140581846237,0.0,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,613.0,0.136082768440247,2.41317749023438,0.0,0.0,5.16992521286011,0.0,0.0,0.0,2.7623987197876,0.0,0.0,10.0,0.787654519081116,0.310875236988068,0.0,0.0,0.0,0.0,0.0,20.268913269043,0.0,0.0,0.0,20.660737991333,0.0,0.0,1113.48059082031,27.9931087493896,0.0,0.0,6.0,0.0,0.0,1281.28930664062,0.0,0.0,31.100040435791,70.5,1750.05871582031,23.9931087493896,0.444444447755814,0.0,0.0,1759.42346191406,0.0,0.0,0.0,0.0,1331.70654296875,28.0,0.0,0.0,0.0,5.46963167190552,0.0,0.0,0.0,13.1209554672241,0.0,0.0,8.65139675140381,15.0080585479736,0.0,0.0,0.0,1.13807117938995,0.0,7.43748807907104,0.0,0.0,0.0,0.0,6.52149343490601,0.0,0.319035589694977,2.0,0.0,4.89777135848999,90.0,0.0,0.0,0.0,3.8245849609375,0.0,0.945359408855438,0.0,0.0,2.57619261741638,2.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0743570029735565,0.0,0.0,0.0,0.0,0.0525783412158489,0.0,0.267537385225296,0.0,0.0,2.0,0.0,0.0,0.242558270692825,0.0,0.0,11.0,0.0,-0.122599929571152,0.0,0.0,0.0,4.0,8.10000038146973,0.0,-0.0325556173920631,0.0,7.90123462677002,0.0,0.0491257160902023,0.492799282073975,0.0,-0.00329730822704732,0.0,0.800000011920929,0.348461717367172,0.0,0.246399641036987,0.0,7.28580331802368,0.0,0.0,4.0146689414978,0.0,2.47290444374084,0.0,0.0,0.115470051765442,0.0,0.0,0.0,0.0,1.35311305522919,566.030029296875,0.0,0.0,0.0,0.0,0.0,0.699366331100464,0.0,0.0,0.0,0.0,0.360025495290756,0.0,0.0,137.0,0.0,0.171420574188232,0.0,1.0,0.0,0.0,0.0840241983532906,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,206.0,0.0,3.32753610610962,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.925376355648041,0.0,0.0,0.0,0.0,4.0,0.0,12.4944448471069,0.0,0.0,0.0,11.1906356811523,0.0,0.0,440.103668212891,11.218207359314,0.0,0.0,0.0,0.0,0.0,425.020660400391,0.0,0.0,10.2179288864136,32.6699981689453,413.209442138672,7.66446256637573,0.444444447755814,0.0,0.0,355.222473144531,1.0,0.0,0.0,0.0,286.608489990234,9.0,0.0,1.0,0.0,6.10058832168579,0.0,0.0,0.0,8.52709770202637,0.0,0.0,5.30806064605713,0.0,0.0,0.0,1.0,0.288675129413605,1.0,3.71630859375,0.0,1.0,0.0,0.0,2.49740028381348,0.0,0.0,0.0,0.0,1.30047678947449,40.0,2.0,0.0,0.0,0.794575989246368,0.0,0.113807119429111,0.0,0.0,0.473461717367172,0.0
-InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,1.99653136730194,0.0,0.0,0.0,0.0,2.58968877792358,0.200000002980232,3.4800341129303,0.0,0.0,0.0,0.0,0.0,0.355355232954025,0.0,0.0,13.6483936309814,1.0,-0.201447501778603,0.0,0.0,0.0,2.0,5.32525968551636,0.0,0.00305889965966344,0.0,2.20320010185242,0.0,0.148666232824326,3.78775095939636,0.0,-0.178984403610229,0.0,0.800000011920929,6.66115188598633,6.12046384811401,10.4796323776245,0.0,10.7439393997192,0.0,0.0,6.54972457885742,0.0,5.03989744186401,0.0,0.0,0.58117014169693,0.0,0.0,0.0,0.0,3.89605355262756,845.039978027344,0.0,0.0,4.0,0.139145389199257,0.0,2.86801719665527,0.0,0.0,0.0909108966588974,0.0,2.11573004722595,0.0,0.164997741580009,324.0,4.0,1.2546558380127,0.0,2.0,0.0,0.0,0.810561120510101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,716.0,0.25738850235939,0.0,0.0,0.0,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.766044318675995,0.549626410007477,0.0,0.0,0.0,0.0,0.0,22.268913269043,0.0,0.0,0.0,24.6889133453369,0.0,0.0,1461.90258789062,37.1005973815918,2.0,0.0,8.0,0.0,0.0,1789.49853515625,0.0,0.0,42.4289665222168,40.6199989318848,2663.41528320312,36.6504020690918,0.444444447755814,0.0,0.0,2828.48803710938,0.0,0.0,0.0,0.0,2224.81469726562,38.0,0.0,0.0,0.0,11.9822311401367,0.0,0.0,0.0,13.6898698806763,0.0,0.0,9.75401973724365,18.7522296905518,0.0,0.0,2.0,1.26256453990936,2.0,8.93412971496582,0.0,2.0,0.0,0.0,8.33690071105957,0.0,0.505908012390137,0.0,0.0,7.33525800704956,114.0,0.0,0.0,0.0,6.37495088577271,0.0,1.39484524726868,0.0,0.0,4.51003742218018,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.135756701231003,0.0,0.0,0.0,0.0,0.137870818376541,0.200000002980232,0.0,,0.0,0.0,0.0,0.0,0.110546119511127,0.0,0.0,6.125,0.0,-0.0325078591704369,0.0,0.0,0.0,0.0,2.51999998092651,0.0,-0.00534715643152595,2.0,1.79999995231628,0.0,-0.00383768999017775,0.816496610641479,0.0,-0.0499259009957314,0.0,0.666666686534882,0.760079681873322,0.333333343267441,1.13807117938995,0.0,4.20382833480835,0.0,0.0,2.2685809135437,0.0,1.51639783382416,0.0,0.0,0.149071201682091,0.0,0.0,0.0,0.0,0.849709272384644,140.020004272461,0.0,0.0,2.0,0.0,0.0,0.452632397413254,0.0,0.0,0.0277777779847383,0.0,0.286066293716431,0.0,0.0248451996594667,58.0,0.0,0.0496903993189335,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.0,0.0833333358168602,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,,6.0,0.637303650379181,0.16666667163372,0.0,0.0,0.0,0.0,0.0,9.54893779754639,0.0,,0.0,8.66418361663818,0.0,0.0,308.535888671875,11.3283681869507,0.0,0.0,4.0,0.0,0.0,328.346710205078,0.0,0.0,8.32836818695068,40.4599990844727,387.7119140625,2.66418385505676,0.400000005960464,0.0,,254.883850097656,0.0,0.0,0.0,0.0,62.6283111572266,7.0,,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738,5.65685415267944,0.0,0.0,0.0,0.577350258827209,0.0,3.3650438785553,0.0,0.0,0.0,0.0,2.30453038215637,0.0,0.0,0.0,0.0,1.4267463684082,36.0,0.0,0.0,0.0,1.30473780632019,0.0,0.172132596373558,0.0,0.0,0.333333343267441,0.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.707068979740143,0.0,0.0,2.0,0.0,0.745857000350952,0.0,0.810480415821075,0.0,0.0,0.0,0.0,0.0,0.0153520172461867,0.0,0.0,7.63888883590698,0.0,-0.00508630461990833,0.0,0.0,0.0,0.0,3.1640625,0.0,-0.00231681833975017,0.0,1.451247215271,0.0,-0.000261715904343873,1.44017744064331,0.0,-1.1134013220726e-05,0.0,0.666666686534882,2.34362530708313,2.38110160827637,3.03280854225159,0.0,6.11880207061768,0.0,0.0,3.61004233360291,0.0,2.56837558746338,0.0,0.0,0.238835453987122,0.0,0.0,0.0,0.0,1.82336151599884,331.010009765625,0.0,0.0,1.0,0.0481125228106976,0.0,1.25046277046204,0.0,0.0,0.0518340393900871,0.0,0.805288374423981,0.0,0.0715930610895157,99.0,2.0,0.35018989443779,0.0,0.0,0.0,0.0,0.171731531620026,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,140.0,0.151374712586403,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.836879849433899,0.27130451798439,0.0,0.0,0.0,0.0,0.0,11.3599882125854,0.0,0.0,0.0,12.1661853790283,0.0,0.0,668.252319335938,16.3323707580566,0.0,0.0,7.0,0.0,0.0,764.823364257812,0.0,0.0,15.498556137085,26.0200004577637,1018.00805664062,9.49855613708496,0.400000005960464,0.0,0.0,893.240905761719,0.0,0.0,0.0,0.0,466.155212402344,15.0,0.0,0.0,0.0,8.73702907562256,0.0,0.0,0.0,7.68179845809937,0.0,0.0,5.37700986862183,10.127366065979,0.0,0.0,0.0,0.538451671600342,0.0,4.61657905578613,0.0,0.0,0.0,0.0,3.93315386772156,0.0,0.164266422390938,0.0,0.0,3.25998306274414,56.0,0.0,0.0,0.0,2.51337766647339,0.0,0.53222930431366,0.0,0.0,1.37143313884735,1.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,16.9049129486084,0.0,0.0,0.0,0.0,28.0790271759033,0.0,3.16466569900513,0.0,0.0,0.0,0.0,0.0,0.254131346940994,0.0,0.0,11.7959184646606,0.0,-0.00357348960824311,0.0,0.0,0.0,1.0,2.86127543449402,0.0,-0.103815689682961,0.0,0.855424344539642,0.0,-0.12751305103302,9.02845096588135,0.0,0.0828616917133331,0.0,0.5,16.5834712982178,7.38313722610474,27.8911323547363,0.0,13.4745693206787,0.0,0.0,8.04552745819092,9.59415340423584,8.9014196395874,0.0,0.0,2.75688409805298,0.0,0.0,0.324377715587616,0.0,9.41585636138916,535.059997558594,0.0,0.230051502585411,0.0,2.70829272270203,0.0,7.61427307128906,0.0,0.0,0.845332324504852,1.02878987789154,5.89081382751465,0.0,2.54049110412598,198.0,0.0,4.16053533554077,0.0,0.0,6.0,0.0,2.56172347068787,0.0,0.0,0.0,0.0,0.0,0.279751896858215,0.0,0.0,0.0,0.0,448.0,0.970098853111267,0.0,0.0,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.617395460605621,2.74808025360107,0.0,0.0,0.0,2.0,0.0,64.2765197753906,2.38110160827637,0.0,0.0,32.7104225158691,0.0,0.0,2413.42651367188,74.0370788574219,2.0,0.0,0.0,0.0,0.0,3243.2490234375,0.0,3.0,139.927490234375,0.0,5806.5712890625,113.313598632812,0.333333343267441,0.0,0.0,5480.29931640625,0.0,0.0,0.0,0.0,3404.0166015625,43.0,0.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,13.0854215621948,0.0,0.0,8.27572727203369,7.7707200050354,0.0,0.0,0.0,2.68646693229675,0.0,9.15251350402832,2.55688285827637,0.0,0.291666656732559,0.0,9.63646221160889,6.0,2.41360354423523,0.0,0.0,8.21460342407227,120.0,2.0,0.857122421264648,0.0,6.56834268569946,0.0,9.48432064056396,0.0,4.0,4.79024696350098,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.203314870595932,0.0,0.0,5.0,0.0,-0.0672179237008095,0.0,0.0,0.0,0.0,4.0,0.0,0.00201055174693465,1.0,4.0,0.0,-0.0898998230695724,0.0,0.0,0.0534497611224651,0.0,1.0,0.0,0.0,0.0,0.0,2.58751273155212,0.0,0.0,1.16056776046753,0.0,0.477604061365128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.164633721113205,44.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0351364202797413,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.699970722198486,0.0,0.0,0.0,0.0,0.0,0.0,6.54893827438354,0.0,0.0,0.0,4.66418409347534,0.0,0.0,104.984329223633,3.66418385505676,0.0,0.0,0.0,0.0,0.0,89.8929061889648,0.0,0.0,2.66418385505676,37.2999992370605,63.8594093322754,1.77446901798248,0.5,0.0,0.0,35.127815246582,0.0,0.0,0.0,0.0,12.6999979019165,2.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,4.12132024765015,0.0,0.0,2.41421365737915,0.0,0.0,0.0,2.0,0.0,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,14.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.953585743904114,0.0,1.0,0.0,0.0,0.902746856212616,0.512992799282074,1.60859644412994,0.0,0.0,0.0,0.75394743680954,0.0,0.809455096721649,0.0,0.0,16.3718814849854,0.0,-0.431308269500732,0.0,0.0,0.0,0.0,6.40582704544067,0.0,-0.133136212825775,1.0,4.25,0.0,0.298081129789352,4.50703191757202,0.0,-0.279452115297318,0.0,0.833333313465118,4.44344043731689,3.38654565811157,5.24973821640015,0.0,10.1042881011963,0.0,0.0,5.70082187652588,1.34123075008392,4.18003606796265,0.0,0.0,0.520062506198883,0.0,0.0,0.0134987309575081,0.0,2.70586347579956,245.110000610352,0.0,0.113077633082867,4.0,0.0454271920025349,0.0,1.82236266136169,0.0,0.0,0.107108667492867,0.00269974628463387,1.01451373100281,0.0,0.111772589385509,353.0,0.0,0.604545474052429,0.0,2.0,0.0,0.0,0.34177154302597,0.0,0.0,0.0,0.0,3.0,0.235702261328697,0.0,0.0,0.0,0.0,894.0,0.287457466125488,0.0,0.0,0.0,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.464041620492935,0.0,0.0,0.0,4.0,0.0,34.8117256164551,0.0,0.0,0.0,29.0190601348877,0.0,0.0,990.612731933594,48.0468826293945,1.0,0.0,3.0,0.0,0.0,1159.65246582031,0.0,1.0,39.6226654052734,132.679992675781,1606.17761230469,36.2425765991211,0.454545468091965,0.5,0.0,1282.30590820312,0.338061690330505,0.0,0.0,0.0,1200.443359375,26.0,0.0,1.0,0.0,1.31037068367004,0.0,0.0,1.0,14.9138488769531,1.0,0.0,9.26987552642822,5.87101554870605,0.0,1.0,1.0,2.60760712623596,0.0,9.51916122436523,0.458566069602966,3.0,0.288675129413605,0.0,6.87029600143433,0.0,0.86237245798111,0.0,0.0,4.6957893371582,104.0,0.0,0.20412415266037,0.0,3.31979608535767,0.0,0.806065320968628,0.0,0.0,2.4961793422699,0.0
-InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.273624956607819,0.0,0.0,0.0,0.0,0.229683205485344,0.200000002980232,0.545009255409241,0.0,0.0,1.0,0.0,0.0,0.332107037305832,0.0,0.0,11.0769233703613,0.0,-0.150284215807915,0.0,0.0,0.0,0.0,5.671875,0.0,-0.0339791215956211,1.0,4.15224933624268,0.0,0.119460359215736,1.30889523029327,0.0,-0.20066311955452,0.0,1.0,1.46999847888947,1.31037068367004,1.86094164848328,0.0,7.05928993225098,0.0,0.0,3.63535928726196,0.0,2.33583331108093,0.0,0.0,0.234364375472069,0.0,0.0,0.0,0.0,1.26175963878632,328.049987792969,0.0,0.0,1.0,0.0170103460550308,0.0,0.699512898921967,0.0,0.0,0.0248451996594667,0.0,0.40282267332077,0.0,0.0124225998297334,159.0,1.0,0.14593917131424,0.0,1.0,0.0,0.0,0.0674886777997017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,274.0,0.102062076330185,0.617213428020477,0.0,0.0,4.70043992996216,0.0,0.0,0.0,1.10520946979523,0.0,0.0,2.0,0.549196600914001,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,15.6289024353027,0.0,0.0,0.0,14.6889133453369,0.0,0.0,567.8330078125,18.7682266235352,2.0,0.0,4.0,0.0,0.0,609.700012207031,0.0,0.0,16.6020431518555,74.5800018310547,730.507019042969,13.159294128418,0.5,0.965489387512207,0.0,630.098449707031,0.0,0.0,0.0,1.0,460.453002929688,14.0,0.0,1.0,0.0,3.30192732810974,0.0,0.0,0.0,9.68179798126221,1.0,0.0,6.19837713241577,4.49915361404419,0.0,0.0,4.0,0.810617208480835,0.0,5.34657096862793,0.0,1.0,0.0,0.0,3.65392661094666,0.0,0.117851130664349,0.0,0.0,2.53512978553772,58.0,0.0,0.0,0.0,2.00994086265564,0.0,0.303659737110138,0.0,0.0,0.888610601425171,0.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,3.33178734779358,0.0,0.0,0.0,0.0,3.65672850608826,7.88361215591431,2.8762583732605,0.0,0.0,4.0,3.92770051956177,0.0,1.58742237091064,0.0,0.0,50.0,0.0,-0.684777438640594,0.0,0.0,0.0,14.0,27.5625,0.0,0.217532187700272,7.0,24.1229667663574,0.0,0.176066890358925,6.76315259933472,0.0,-1.26083564758301,0.0,0.909090936183929,8.44970035552979,18.2536315917969,12.2703666687012,0.0,29.6468296051025,0.0,0.0,17.3447036743164,0.0,13.6074419021606,0.0,0.0,1.8962630033493,0.0,0.0,0.0,0.0,8.61160182952881,9214.16015625,0.0,0.0,0.0,0.191798701882362,0.0,5.67879629135132,0.0,0.0,0.0,0.0,3.60171437263489,0.0,0.0,1620.0,0.0,2.13798570632935,0.0,6.0,4.0,0.333333343267441,1.36850333213806,0.0,0.0,0.60151731967926,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11054.0,0.0,7.78535652160645,0.0,0.0,6.64385604858398,0.0,0.0,0.0,8.43891620635986,0.0,0.0,0.0,0.970834791660309,0.0,0.0,0.0,0.0,20.0,0.0,61.9770240783691,0.0,0.0,0.0,54.8117485046387,0.0,0.0,2751.74194335938,76.2852096557617,6.0,0.0,0.0,0.0,0.0,3028.30224609375,0.0,0.0,78.1247863769531,288.510009765625,3817.12817382812,91.8885192871094,0.476190477609634,0.0,0.0,4121.736328125,0.0,0.0,0.0,0.0,4517.76220703125,67.0,0.0,0.0,0.0,14.2584552764893,0.0,0.0,0.0,38.5513114929199,0.0,0.0,23.26194190979,35.7020988464355,0.0,0.0,6.0,4.36735963821411,0.0,21.4922695159912,0.0,4.0,0.0,0.0,13.6391639709473,0.0,0.733301997184753,2.0,0.0,10.2030916213989,226.0,0.0,0.0,0.0,7.80283355712891,0.0,2.86808753013611,0.0,10.0,4.33341693878174,1.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,1.92890560626984,0.0,0.0,0.0,0.0,2.49486064910889,0.0,2.17685413360596,0.0,0.0,1.0,0.0,0.0,0.128570348024368,0.0,0.0,10.1730108261108,0.0,-0.0837952494621277,0.0,0.0,0.0,1.0,3.78559994697571,0.0,0.0525456219911575,0.0,1.6457142829895,0.0,-0.041881013661623,2.82085967063904,0.0,0.0148289557546377,0.0,0.75,4.25422382354736,7.24288654327393,6.35921239852905,0.0,8.74855899810791,0.0,0.0,5.45923089981079,0.0,4.51051473617554,0.0,0.0,0.632979512214661,0.0,0.0,0.0,0.0,3.4849259853363,814.030029296875,0.0,0.0416666679084301,2.0,0.1385707706213,0.0,2.60773539543152,0.0,0.70710676908493,0.160207107663155,0.0,1.95710909366608,0.0,0.256880134344101,186.0,1.0,1.14622843265533,0.0,0.0,2.0,0.0,0.696501433849335,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,330.0,0.361111104488373,1.04397451877594,0.0,0.0,4.90689039230347,0.0,0.0,0.0,2.14426136016846,0.0,0.0,5.0,0.846901714801788,0.667927622795105,0.0,0.0,0.0,1.0,0.0,16.079963684082,0.0,0.0,0.0,17.8309268951416,0.0,0.0,1085.28540039062,26.7170867919922,1.0,0.0,4.0,0.0,0.0,1308.25805664062,1.0,0.0,25.8280372619629,,1919.77612304688,18.1909141540527,0.428571432828903,0.5,0.0,1743.04187011719,0.0,0.0,0.0,2.0,1192.01025390625,24.0,0.0,0.0,0.0,4.50879764556885,0.0,0.0,0.0,10.4138488769531,0.0,0.0,7.25402021408081,10.8201303482056,0.0,0.0,1.0,1.07690334320068,0.0,6.79400014877319,0.0,2.0,0.0,0.0,6.01870203018188,0.0,0.358304977416992,0.0,0.0,5.01561307907104,84.0,0.0,0.0,0.0,4.33038425445557,0.0,1.39522325992584,0.0,3.0,3.0003650188446,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.253933906555176,0.0,,0.0,,0.169289261102676,0.0,0.144337564706802,,,1.0,0.0,,0.00121357454918325,,,6.125,0.0,-0.000279268540907651,,0.0,,1.0,3.11111116409302,,-0.000278649618849158,,1.79999995231628,0.0,-4.63812102680095e-05,0.492799282073975,,-2.44767352342024e-06,,0.666666686534882,0.594861328601837,0.0,0.492799282073975,0.0,5.09385824203491,,,2.97134375572205,0.0,1.83915197849274,0.0,,0.117851130664349,,0.0,0.0,,1.25107300281525,268.0,0.0,0.0,1.0,0.0,0.0,0.713712811470032,,0.0,0.0320750139653683,0.0,0.407100260257721,0.0,0.0226804614067078,60.0,1.0,0.123928338289261,0.0,,0.0,0.0,0.0453609228134155,,0.0,0.0,,,0.0,,0.0,,0.0,64.0,0.102062076330185,2.00414514541626,,,4.0,0.0,,,0.5,0.0,,5.0,0.843566119670868,0.0721687823534012,0.0,,0.0,1.0,0.0,8.0,0.0,,,8.0,,0.0,380.579162597656,9.0,0.0,,5.0,,,395.764465332031,,0.0,7.0,0.0,444.308013916016,3.0,0.400000005960464,0.0,,321.839263916016,0.0,,,,118.681030273438,7.0,,,,7.73231601715088,,,,5.81999111175537,,0.0,3.9318516254425,3.96540641784668,,,0.0,0.20412415266037,,2.91228413581848,0.0,1.0,0.0,,2.30209517478943,,0.0,,,1.59538793563843,34.0,0.0,0.0,,1.10517168045044,,0.253933906555176,0.0,0.0,0.348461717367172,
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.3820461332798,0.0,0.0,0.0,0.0,0.454724550247192,0.0,0.375,0.0,0.0,0.0,1.5,0.0,0.72691822052002,0.0,0.0,14.0,0.0,-0.600496709346771,0.0,0.0,0.0,6.0,8.31999969482422,0.0,0.420245885848999,0.0,7.03999996185303,0.0,-0.0550851002335548,1.43566012382507,0.0,-0.495197027921677,0.0,1.0,2.03033018112183,0.0,2.18566012382507,0.0,9.94847011566162,0.0,0.0,5.86736965179443,0.0,3.56560683250427,0.0,0.0,0.182665541768074,1.0,0.0,0.0186432246118784,0.0,1.8172310590744,443.079986572266,0.0,0.0,0.0,0.0,0.0,1.13718342781067,0.0,0.0,0.0,0.0,0.808054089546204,0.0,0.0,153.0,0.0,0.352955520153046,0.0,1.0,0.0,1.5,0.190254852175713,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,343.0,0.0,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.726197719573975,0.0,0.0,0.0,0.0,0.0,0.0,45.8865509033203,0.0,0.0,0.0,29.5924949645996,0.0,0.0,473.231994628906,31.2348213195801,0.0,0.0,0.0,0.0,0.0,463.309326171875,0.0,0.0,31.5213031768799,54.5699996948242,486.859802246094,37.8250007629395,0.5,0.0,0.0,494.750061035156,0.0,0.0,0.0,0.0,508.587005615234,15.0,0.0,0.0,0.0,4.17312145233154,0.0,0.0,0.0,10.8639612197876,0.0,0.0,6.6819806098938,0.0,0.0,0.0,0.0,0.926776707172394,0.0,5.12132024765015,0.0,6.0,0.176776692271233,0.0,3.40165042877197,3.0,0.0,3.0,0.0,2.18566012382507,56.0,0.0,0.0,0.0,1.81066012382507,0.0,0.290619105100632,0.0,0.0,0.717830061912537,0.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0396737493574619,0.0,0.0,4.0,0.0,-0.0134777948260307,0.0,0.0,0.0,0.0,1.33333337306976,0.0,-0.00635908078402281,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.34164071083069,0.0,0.0,1.42082035541534,0.0,1.25623059272766,0.0,0.0,0.335410207509995,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.857484340667725,0.0,0.0,0.0,0.0,0.0,0.0,10.4877414703369,0.0,0.0,0.0,4.83597040176392,0.0,0.0,162.695770263672,6.94943475723267,1.0,0.0,0.0,0.0,0.0,134.804580688477,1.0,0.0,0.0,62.6500015258789,103.386726379395,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,1.0,0.577350258827209,0.0,1.73205077648163,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.152373015880585,0.0,0.0,0.0,0.0,0.134948149323463,0.25,0.0680413842201233,0.0,0.0,0.0,0.0,0.0,0.370135307312012,0.0,0.0,7.11111116409302,0.0,-0.230811432003975,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.0815199613571167,2.0,1.70414197444916,0.0,-0.0327853038907051,1.47827804088593,0.0,-0.0322672575712204,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,4.24416923522949,0.0,0.0,2.10389018058777,0.0,1.34154677391052,0.0,0.0,0.149275839328766,0.0,0.0,0.0,0.0,0.712881088256836,72.0500030517578,0.0,0.0,3.0,0.0109108947217464,0.0,0.349135011434555,0.0,0.0,0.0144337564706802,0.0,0.183533772826195,0.0,0.0183653924614191,67.0,0.0,0.043185755610466,0.0,0.0,0.0,0.0,0.00243975012563169,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.56568706035614,0.20412415266037,0.0,0.0,0.0,0.0,0.0,12.7709579467773,0.0,0.0,0.0,10.9107103347778,0.0,0.0,267.369018554688,15.8484191894531,0.0,0.0,1.0,0.0,0.0,291.702667236328,0.0,0.0,14.4571304321289,66.2399978637695,363.823822021484,6.24181222915649,0.400000005960464,0.5,0.0,272.9501953125,0.0,0.0,0.0,0.0,92.3866653442383,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.85337114334106,2.0,0.0,4.19837713241577,1.88988161087036,0.0,0.0,2.0,0.760079681873322,0.0,3.87279200553894,0.0,0.0,0.0,0.0,2.86036610603333,0.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.194138810038567,0.0,0.0,0.504473328590393,0.0
-InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,9.03449058532715,0.0,0.0,0.0,0.0,13.1152296066284,0.736806273460388,5.57753610610962,0.0,0.0,6.0,3.90105700492859,0.0,1.25618600845337,0.0,0.0,26.0740737915039,0.0,-0.612041234970093,0.0,0.0,0.0,4.0,9.14149856567383,0.0,0.0353431180119514,1.0,4.08163261413574,0.0,-0.0454044379293919,8.65657520294189,0.0,-0.0120392255485058,0.0,1.0,16.0904636383057,10.6722364425659,27.0218086242676,0.0,20.0830783843994,0.0,0.0,11.5360136032104,9.88766956329346,10.5061006546021,0.144337564706802,0.0,2.44982624053955,0.0,0.155502110719681,0.186004236340523,0.0,7.8575611114502,3844.09008789062,0.0,0.0481125228106976,0.0,1.07611048221588,0.0,6.18275213241577,0.0,0.0,0.41952982544899,0.361660152673721,4.69071102142334,0.0,1.01448142528534,658.0,1.0,3.27431917190552,0.25,3.0,2.0,2.1699595451355,2.10727214813232,0.0,0.269337564706802,1.97504723072052,0.0,0.0,0.0481125228106976,0.0,2.0,0.0,0.0,2739.0,0.741481244564056,5.76591777801514,0.0,0.0,6.04439401626587,0.0,0.0,0.0,11.6616764068604,0.0,0.0,1.0,0.755970478057861,2.04843640327454,3.79684972763062,0.0,0.0,7.0,0.0,39.9702224731445,2.38110160827637,0.0,0.0,40.6492881774902,0.0,0.0,2486.20092773438,63.6331558227539,4.0,0.0,0.0,0.0,0.0,3155.8564453125,0.0,3.0,79.2898941040039,120.889999389648,5007.6279296875,83.7248229980469,0.5,0.0,0.0,6044.24951171875,0.0,0.0,0.0,0.0,5482.34814453125,68.0,0.0,0.0,0.0,2.43184924125671,0.0,0.0,0.0,24.3445701599121,0.0,0.0,15.3753709793091,13.6559495925903,0.0,0.0,3.0,3.92104625701904,0.0,15.7290410995483,5.93789196014404,8.0,0.216506347060204,0.0,12.2074098587036,0.0,1.61692142486572,5.0,0.0,11.0298662185669,188.0,1.0,0.482198655605316,0.0,9.45617294311523,0.0,5.51024580001831,0.0,6.0,7.36809682846069,0.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.207735031843185,0.0,0.0,0.0,0.0,0.040824830532074,0.0,0.0,,,0.0,0.0,0.0,0.0585289783775806,0.0,,5.14285707473755,0.0,-0.0315862894058228,0.0,0.0,0.0,4.0,2.34375,0.0,0.032451119273901,0.0,1.1851851940155,0.0,-0.0246056914329529,0.492799282073975,,-0.00552362622693181,0.0,1.0,0.594861328601837,0.0,0.20412415266037,0.0,4.13110256195068,,,2.51502966880798,0.0,1.74241960048676,0.0,0.0,0.100000001490116,0.0,0.0,0.0,,1.19792556762695,183.029998779297,0.0,0.111803397536278,0.0,0.0,0.0,0.782087981700897,,0.0,0.0500000007450581,0.0,0.157735019922256,0.0,0.020412415266037,44.0,0.0,0.040824830532074,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.144337564706802,,0.0,,0.0,43.0,0.102062076330185,0.0,,0.0,3.80735492706299,0.0,,0.0,0.0,0.0,,0.0,0.644001483917236,0.102062076330185,0.0,0.0,0.0,2.0,0.0,8.49444484710693,0.0,,,8.24582481384277,,0.0,241.054504394531,9.21820735931396,0.0,0.0,0.0,,0.0,255.353698730469,0.0,0.0,4.99655437469482,32.6699981689453,290.967102050781,2.66418385505676,0.5,0.0,,100.647361755371,1.0,,,0.0,39.5500373840332,4.0,,1.0,0.0,4.24264049530029,,0.0,0.0,5.11288404464722,0.0,0.0,3.4318516254425,0.0,,0.0,0.0,0.20412415266037,1.0,2.55873084068298,0.0,2.0,0.0,0.0,2.05209517478943,,0.0,0.0,0.0,1.41861128807068,30.0,0.0,0.0,0.0,0.492799282073975,,0.182246178388596,0.0,0.0,0.20412415266037,0.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.199702873826027,0.0,0.0,0.0,0.0,0.206968367099762,0.5,0.16666667163372,0.0,0.0,1.0,0.0,1.0,0.267620921134949,0.0,0.0,10.0,0.0,-0.100243918597698,0.0,0.0,0.0,3.0,5.76000022888184,0.0,-0.0597582273185253,1.0,5.53086423873901,0.0,0.0223692487925291,1.20710682868958,0.0,-0.0409503616392612,0.0,0.75,0.617851138114929,1.0,0.603553414344788,0.0,6.85622787475586,0.0,0.0,4.39714527130127,0.0,3.32417607307434,0.0,0.0,0.170555755496025,0.0,0.0,0.0,0.0,2.02714014053345,394.040008544922,0.0,0.0,0.0,0.0215165745466948,0.0,1.18738877773285,0.0,0.0,0.0,0.0,0.670563280582428,0.0,0.0,98.0,0.0,0.376270294189453,0.0,1.0,0.0,0.0,0.106932736933231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,143.0,0.0,1.31037068367004,0.0,0.0,4.32192802429199,0.0,0.0,0.0,0.365148365497589,0.0,0.0,0.0,0.784647762775421,0.0,0.0,0.0,0.0,2.0,0.0,18.036678314209,0.0,0.0,0.0,13.169939994812,0.0,0.0,506.337524414062,15.1105937957764,1.0,0.0,0.0,0.0,0.0,495.255218505859,0.0,0.0,12.6070861816406,88.620002746582,499.298583984375,10.4474334716797,0.428571432828903,0.0,0.0,425.739562988281,0.0,0.0,0.0,0.0,297.954071044922,9.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,7.98312759399414,0.0,0.0,4.680739402771,2.40685200691223,0.0,0.0,1.0,0.569035589694977,0.0,3.71708273887634,0.0,3.0,0.0,0.0,2.40109062194824,0.0,0.235702261328697,0.0,0.0,1.0496461391449,38.0,0.0,0.0,0.0,0.607710719108582,0.0,0.251847326755524,0.0,1.0,0.394337564706802,1.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,2.0,0.0,0.0,0.0653609186410904,0.0,,5.0,0.0,-0.041026946157217,0.0,0.0,0.0,0.0,2.25,0.0,0.0393256060779095,0.0,4.0,0.0,-0.0309791192412376,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.30267548561096,0.0,0.0,1.27700138092041,0.0,0.928863227367401,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.163299322128296,80.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,,0.0,0.953506112098694,0.0,0.0,0.0,0.0,0.0,0.0,6.49444532394409,0.0,,,5.24582433700562,0.0,0.0,103.42862701416,4.88583660125732,0.0,0.0,0.0,,0.0,89.8000946044922,0.0,0.0,2.66418385505676,32.6699981689453,79.2500381469727,0.0,0.333333343267441,0.0,,27.2843933105469,1.0,,0.0,0.0,0.0,2.0,,1.0,0.0,0.0,,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,0.0,,0.0,0.0,0.40824830532074,1.0,1.80209517478943,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0816496610641479,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.235394597053528,0.0,0.0,0.0,0.0,0.176258653402328,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.217491880059242,0.0,0.0,6.125,0.0,-0.164597168564796,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.126476287841797,1.0,1.79999995231628,0.0,-0.108617559075356,0.741581618785858,0.0,0.037992499768734,0.0,0.333333343267441,1.09341299533844,0.5,1.02022004127502,0.0,4.83798217773438,0.0,0.0,2.44545483589172,0.0,1.61483955383301,0.0,0.0,0.191899105906487,0.0,0.0,0.0,0.0,0.843632221221924,88.0400009155273,0.0,0.0,2.0,0.0,0.0,0.508315861225128,0.0,0.0,0.0166666675359011,0.0,0.229576617479324,0.0,0.0298142395913601,54.0,0.0,0.081989161670208,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0,0.0833333358168602,0.0,0.0,0.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.558733403682709,0.16666667163372,0.0,0.0,0.0,0.0,0.0,15.6221981048584,0.0,0.0,0.0,10.666618347168,0.0,0.0,377.447143554688,15.8048448562622,0.0,0.0,2.0,0.0,0.0,397.783996582031,0.0,0.0,11.336124420166,84.8099975585938,466.390472412109,7.77965068817139,0.25,0.5,0.0,316.25390625,0.0,0.0,0.0,0.0,109.178558349609,7.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.98312759399414,2.0,0.0,3.78769373893738,2.14913988113403,0.0,0.0,2.0,0.577350258827209,0.0,3.37694931030273,0.0,0.0,0.0,0.0,2.19858479499817,0.0,0.0,0.0,0.0,1.73736357688904,36.0,0.0,0.0,0.0,0.971404492855072,0.0,0.20674255490303,0.0,0.0,0.451184451580048,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.1247763633728,0.0,,0.0,,1.86323297023773,0.75,1.17533838748932,,,1.0,0.0,,0.415953427553177,,,13.4320983886719,0.0,-0.294875830411911,0.0,0.0,,1.0,5.32544374465942,,0.26962611079216,,2.29072308540344,0.0,-0.326041221618652,3.75820827484131,,0.146636709570885,,1.0,7.24003458023071,2.67269611358643,8.61607551574707,0.0,9.29096126556396,,,5.26710891723633,3.03934264183044,3.77830338478088,0.0,,0.551823198795319,,0.0,0.0441941730678082,,2.96345019340515,628.049987792969,0.0,0.0,1.0,0.175469577312469,0.0,1.9982715845108,,0.0,0.0445750132203102,0.0324090607464314,1.08343553543091,0.0,0.0474097840487957,210.0,1.0,0.519090533256531,0.0,,0.0,0.0,0.242734625935555,,0.0,0.0,,,0.0,,1.0,,0.0,458.0,0.150174587965012,1.63976919651031,,,5.08746290206909,0.0,,,1.17348229885101,0.0,,5.0,0.65050858259201,0.25716707110405,0.5,,0.0,1.0,0.0,20.0433826446533,0.0,,,19.6610164642334,,0.0,1080.85302734375,29.570405960083,3.0,,5.0,,,1282.33203125,0.0,1.0,35.3180313110352,82.25,1854.34838867188,35.7520942687988,0.5,0.5,,2014.71813964844,0.0,,,0.0,1560.09875488281,31.0,,,,6.94562911987305,,,,12.4662551879883,,0.0,8.10822582244873,7.5181999206543,,,2.0,1.29103946685791,,7.17953109741211,2.62074136734009,1.0,0.0680413842201233,,6.324462890625,,0.635379731655121,,,5.65824890136719,88.0,0.0,0.130245730280876,,3.53914260864258,,1.46950852870941,0.0,0.0,2.31121063232422,0.0
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.826438367366791,0.0,1.0,0.0,0.0,0.70060408115387,0.5,1.077632188797,0.0,0.0,0.0,0.666666686534882,0.0,0.369802713394165,0.0,0.0,11.484375,0.0,-0.196324601769447,0.0,0.0,0.0,0.0,4.88842964172363,0.0,-0.0423004776239395,0.0,2.57142853736877,0.0,0.155019819736481,2.38468384742737,0.0,-0.122808493673801,0.0,0.800000011920929,3.01090502738953,2.52506470680237,3.33648824691772,0.0,8.15331840515137,0.0,0.0,4.75172996520996,0.0,3.43533277511597,0.0,0.0,0.35037836432457,0.0,0.0,0.0,0.0,2.42537569999695,274.079986572266,0.0,0.113077633082867,4.0,0.0239986199885607,0.0,1.62788236141205,0.0,1.15470051765442,0.111281804740429,0.0,0.845230400562286,0.125,0.119003258645535,215.0,0.0,0.508405804634094,0.0,2.0,0.0,0.0,0.251451313495636,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,384.0,0.287457466125488,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.499262422323227,0.0,0.0,0.0,4.0,0.0,24.89111328125,0.0,0.0,0.0,22.1354160308838,0.0,0.0,858.672119140625,31.9098377227783,0.0,0.0,3.0,0.0,0.0,991.879455566406,0.0,0.0,26.0728435516357,138.139999389648,1340.83959960938,22.8837566375732,0.444444447755814,0.5,0.0,993.441223144531,0.338061690330505,0.0,0.0,1.0,866.182556152344,18.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,1.0,10.8364992141724,1.0,0.0,7.20270872116089,5.69378614425659,0.0,1.0,0.0,1.03745746612549,0.0,6.42463445663452,0.0,2.0,0.0,0.0,5.28236150741577,0.0,0.25,0.0,0.0,3.99895071983337,76.0,0.0,0.0,0.0,2.63897085189819,0.0,0.661933183670044,0.0,0.0,2.04432225227356,1.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0471249334514141,0.0,0.0,0.0,0.0,0.0129099441692233,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.252474099397659,0.0,0.0,7.0,0.0,-0.194807887077332,0.0,1.0,0.0,1.0,4.16666650772095,0.0,0.124365128576756,2.0,3.83999991416931,0.0,-0.0796011835336685,0.492799282073975,0.0,0.0245409421622753,0.0,0.666666686534882,0.40824830532074,0.0,0.20412415266037,0.0,3.83320450782776,0.0,0.0,1.77659249305725,0.0,0.861858248710632,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,0.0,0.415282636880875,127.029998779297,0.0,0.0,0.0,0.0,0.0,0.136997327208519,0.0,0.0,0.0,0.0,0.0288675129413605,0.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.0,0.0,1.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.757160186767578,0.0,0.0,0.0,0.0,0.0,0.0,8.90892601013184,0.0,0.0,0.0,6.99655437469482,0.0,0.0,208.66081237793,7.60520935058594,1.0,0.0,0.0,0.0,0.0,195.483169555664,0.0,0.0,6.16246128082275,52.8199996948242,185.570205688477,4.10656118392944,0.400000005960464,0.0,0.0,136.511138916016,0.0,0.0,0.0,0.0,68.0893936157227,5.0,0.0,1.0,0.0,0.333333343267441,0.0,0.0,0.0,5.69867038726807,0.0,0.0,3.30806040763855,1.41421353816986,0.0,0.0,2.0,0.288675129413605,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.47839784622192,0.0,0.0,0.0,0.0,0.696923434734344,24.0,1.0,0.0,0.0,0.20412415266037,0.0,0.0816496610641479,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,1.88407516479492,0.0,0.0,0.0,0.0,2.41619873046875,0.0,0.998791873455048,0.0,0.0,2.0,1.5,0.0,0.666208922863007,0.0,0.0,17.0526313781738,0.0,-0.596909403800964,0.0,0.0,0.0,0.0,7.13580226898193,0.0,0.544003784656525,0.0,4.23140478134155,0.0,-0.2851822078228,4.22742748260498,0.0,-0.0866011530160904,0.0,0.800000011920929,5.31957340240479,5.08567523956299,6.78714323043823,0.0,13.0717735290527,0.0,0.0,6.66548347473145,0.0,5.01549291610718,0.0,0.0,0.804750144481659,1.0,0.0,0.0186432246118784,0.0,3.59411907196045,442.089996337891,0.0,0.0,4.0,0.171398758888245,0.0,2.09565162658691,0.0,0.0,0.020833333954215,0.0,1.43395364284515,0.0,0.0812850072979927,260.0,1.0,0.720889091491699,0.0,1.0,0.0,1.5,0.307068049907684,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,690.0,0.0555555559694767,1.00943446159363,0.0,0.0,5.24792766571045,0.0,0.0,0.0,1.71603500843048,0.0,0.0,6.0,0.777140259742737,0.198741674423218,0.0,0.0,0.0,0.0,0.0,58.5993041992188,0.0,0.0,0.0,37.5442314147949,0.0,0.0,1166.32177734375,50.7096786499023,1.0,0.0,2.0,0.0,0.0,1330.04467773438,0.0,0.0,63.0693283081055,54.5699996948242,1811.876953125,62.7333717346191,0.444444447755814,0.0,0.0,1867.7900390625,0.0,0.0,0.0,0.0,1513.76220703125,30.0,0.0,0.0,0.0,0.908560276031494,0.0,0.0,0.0,14.6293916702271,0.0,0.0,8.86352062225342,8.04132747650146,0.0,0.0,1.0,1.93663287162781,0.0,7.95732975006104,0.0,0.0,0.176776692271233,0.0,6.68179798126221,4.0,0.330933094024658,3.0,0.0,4.3146333694458,92.0,1.0,0.0,0.0,3.38010263442993,0.0,1.72501111030579,0.0,0.0,2.01213026046753,0.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.376418590545654,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.341715097427368,0.0,0.0,7.0,0.0,-0.120417557656765,0.0,0.0,0.0,0.0,1.85185182094574,0.0,-0.170003339648247,2.0,2.66666674613953,0.0,0.119563356041908,2.5980761051178,0.0,0.0,0.0,0.5,0.577350258827209,0.0,0.0,0.0,5.37345790863037,0.0,0.0,2.5059130191803,1.0,3.28422093391418,0.0,0.0,1.90012776851654,0.0,0.0,0.420848786830902,0.0,0.878310084342957,39.0499992370605,0.0,0.0,0.0,0.222692251205444,0.0,0.0,0.0,0.0,0.0,0.0841697603464127,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.691291034221649,0.0,0.0,0.0,0.0,0.0,0.0,31.687198638916,0.0,0.0,0.0,12.5193958282471,0.0,0.0,353.738128662109,39.4321250915527,0.0,0.0,0.0,0.0,0.0,365.384185791016,0.0,1.0,23.5919132232666,40.4599990844727,425.074951171875,0.0,0.333333343267441,0.0,0.0,205.307388305664,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,2.94337558746338,0.0,0.0,0.0,0.0,1.65470051765442,0.0,3.52072596549988,0.0,2.0,0.288675129413605,0.0,1.73205077648163,3.0,0.866025388240814,0.0,0.0,0.0,30.0,0.0,0.288675129413605,0.0,0.0,0.0,1.19230616092682,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.6297926902771,0.0,0.0,0.0,0.0,0.670455992221832,0.0,0.0680413842201233,0.0,0.0,1.0,0.0,0.0,0.0411603711545467,0.0,0.0,7.11111116409302,0.0,-0.0146500105038285,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.000542697729542851,0.0,1.70414197444916,0.0,0.00158269691746682,1.47827804088593,0.0,-0.0211084634065628,0.0,0.666666686534882,1.55802857875824,1.65096366405487,2.07593297958374,0.0,5.94329452514648,0.0,0.0,3.09365582466125,0.0,2.43734574317932,0.0,0.0,0.416653126478195,0.0,0.0,0.0,0.0,1.46694386005402,217.020004272461,0.0,0.0,3.0,0.0481125228106976,0.0,0.865769684314728,0.0,0.0,0.0240562614053488,0.0,0.482241958379745,0.0,0.0652223899960518,67.0,1.0,0.177690327167511,0.0,0.0,0.0,0.0,0.0138888889923692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0680413842201233,1.04004192352295,0.0,0.0,4.16992521286011,0.0,0.0,0.0,1.65096366405487,0.0,0.0,5.0,0.60796070098877,0.20412415266037,0.0,0.0,0.0,0.0,0.0,17.0727424621582,0.0,0.0,0.0,11.1179227828979,0.0,0.0,508.402679443359,16.2358455657959,0.0,0.0,3.0,0.0,0.0,550.916625976562,0.0,0.0,14.4020309448242,26.0200004577637,689.481689453125,8.06966018676758,0.400000005960464,0.0,0.0,527.753967285156,0.0,0.0,0.0,0.0,187.289688110352,10.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577,5.85380077362061,0.0,0.0,0.0,0.760079681873322,0.0,3.87279200553894,0.0,1.0,0.0,0.0,2.86036610603333,1.0,0.16666667163372,0.0,0.0,1.81676292419434,42.0,0.0,0.0,0.0,1.33160018920898,0.0,0.621993899345398,0.0,0.0,0.504473328590393,1.0
-InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,7.32278966903687,0.0,0.0,2.0,0.0,8.85549831390381,0.0714285746216774,7.46420478820801,0.0,0.0,1.0,0.816496610641479,0.0,0.884966492652893,0.0,0.0,41.6288070678711,0.0416666679084301,-0.446674942970276,0.0,0.0,0.0,14.0,19.921875,0.0,-0.144418656826019,0.0,10.3105802536011,0.0,0.248974069952965,8.22784519195557,0.0,-0.00975794065743685,0.0,1.0,14.1445789337158,13.2822780609131,19.6565494537354,0.0,32.6227416992188,0.0,0.0,20.2708759307861,3.07176280021667,15.5329427719116,0.0,0.0,1.99965810775757,0.0,0.0,0.117851130664349,0.0,11.5764141082764,7957.10009765625,0.0,0.0833333358168602,7.0,0.496852725744247,0.0,9.00854682922363,0.0,0.0,0.354475796222687,0.0756873562932014,6.41003847122192,0.0,0.58070033788681,2518.0,6.0,4.08982372283936,0.0,2.0,1.0,0.100000001490116,2.64814591407776,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,1.0,0.0,0.0,14222.0,0.587673127651215,3.34981966018677,0.0,0.0,6.70043992996216,0.0,0.0,0.0,2.35258316993713,0.0,0.0,16.0,0.575157761573792,1.0843780040741,1.0,0.0,0.0,7.0,0.0,86.6688690185547,0.0,0.0,0.0,67.7966156005859,0.0,0.0,4054.18603515625,93.3421020507812,2.0,0.0,13.0,0.0,0.0,4778.009765625,0.0,1.0,103.418937683105,59.0800018310547,6800.04638671875,109.259742736816,0.5,0.0,0.0,7287.91845703125,0.0,0.0,0.0,0.0,6681.21923828125,89.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.6663513183594,0.0,0.0,25.253231048584,50.0928421020508,0.0,0.0,2.0,3.38625907897949,2.0,22.3229560852051,3.98873400688171,9.0,0.117851130664349,0.0,18.907506942749,4.0,0.837739884853363,2.0,0.0,16.5510883331299,274.0,0.0,0.107038088142872,0.0,13.4962959289551,0.0,4.69099283218384,0.0,2.0,9.5903377532959,0.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.151606187224388,0.0,0.0,0.0,0.0,0.0591247007250786,0.646330416202545,0.0,,0.0,0.0,0.0,0.0,0.255220711231232,0.0,,9.0,0.0,-0.131692856550217,0.0,0.0,0.0,2.0,4.83950614929199,0.0,0.0570121109485626,2.0,3.55555558204651,0.0,-0.0194794684648514,1.08925569057465,0.0,-0.117917880415916,0.0,0.666666686534882,1.20710682868958,0.0,0.804737865924835,0.0,4.61131620407104,,0.0,2.21224331855774,0.0,1.25200533866882,0.0,0.0,0.120710678398609,0.0,0.0,0.0,,0.654852211475372,153.059997558594,0.0,0.0,0.0,0.0158113874495029,0.0,0.280117720365524,,0.333333343267441,0.0,0.0,0.065618097782135,0.5,0.0,63.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,96.0,0.0,0.0,,0.0,4.16992521286011,0.0,,0.0,0.0,0.0,,0.0,0.612038195133209,0.0,0.0,0.0,0.0,0.0,0.0,12.4033708572388,0.0,,,10.0761938095093,,0.0,261.248962402344,11.8510341644287,1.0,0.0,0.0,,0.0,263.628570556641,1.0,0.0,11.7955665588379,96.9800033569336,284.332672119141,10.0438623428345,0.400000005960464,0.0,,241.509704589844,1.0,,,0.0,144.633926391602,9.0,,1.0,0.0,1.0,,0.0,0.0,7.27602100372314,0.0,0.0,4.21874380111694,0.816496610641479,,0.0,0.0,0.5,1.0,3.20102000236511,0.0,2.0,0.0,0.0,2.12665247917175,0.0,0.16666667163372,0.0,0.0,1.37965285778046,34.0,0.0,0.0,0.0,0.537457466125488,,0.203561648726463,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.630112171173096,0.0,0.0,0.0,0.0,0.66829913854599,0.0,1.04034233093262,0.0,0.0,0.0,0.0,0.0,0.0788629651069641,0.0,0.0,10.5155553817749,0.0,-0.0251874234527349,0.0,0.0,0.0,0.0,4.67999982833862,0.0,-0.0131976027041674,0.0,2.75,0.0,-0.000985657447017729,1.75930559635162,0.0,0.000252282421570271,0.0,0.800000011920929,2.1989119052887,1.89484846591949,2.88035488128662,0.0,7.57411670684814,0.0,0.0,4.37039184570312,0.0,3.12890148162842,0.0,0.0,0.325885802507401,0.0,0.0,0.0,0.0,2.08823871612549,443.019989013672,0.0,0.0,4.0,0.0277777779847383,0.0,1.31790840625763,0.0,0.0,0.0555555559694767,0.0,0.904654324054718,0.0,0.0543142966926098,200.0,2.0,0.422776013612747,0.0,0.0,0.0,0.0,0.20915088057518,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,315.0,0.16666667163372,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.833300173282623,0.262891709804535,0.0,0.0,0.0,0.0,0.0,15.8620319366455,0.0,0.0,0.0,15.7479705810547,0.0,0.0,797.421142578125,21.4959411621094,0.0,0.0,8.0,0.0,0.0,903.734252929688,0.0,0.0,19.4959411621094,26.0200004577637,1182.00427246094,12.7479705810547,0.444444447755814,0.0,0.0,1052.47521972656,0.0,0.0,0.0,0.0,691.388488769531,18.0,0.0,0.0,0.0,9.90748405456543,0.0,0.0,0.0,9.96625518798828,0.0,0.0,6.75402021408081,14.0599384307861,0.0,0.0,0.0,0.910683631896973,0.0,6.03990364074707,0.0,0.0,0.0,0.0,4.7876935005188,0.0,0.0833333358168602,0.0,0.0,3.51453518867493,70.0,0.0,0.0,0.0,3.00613451004028,0.0,0.568750560283661,0.0,0.0,1.83991479873657,1.0
-InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,9.32795143127441,0.0,0.0,0.0,0.0,12.5017881393433,0.0909090936183929,4.37080001831055,0.0,0.0,5.0,0.0,0.0,0.292664676904678,0.0,0.0,20.2800006866455,0.0,-0.180202081799507,0.0,0.0,0.0,6.0,6.76801347732544,0.0,0.0461323522031307,2.0,3.33615493774414,0.0,0.0033370282035321,7.20500946044922,0.0,-0.01325399056077,0.0,0.857142865657806,13.0437593460083,6.49645757675171,18.3306617736816,0.0,17.5729465484619,0.0,0.0,10.7917537689209,6.67608308792114,10.9718980789185,0.0,0.0,3.14041566848755,0.0,0.0,0.43768298625946,0.0,8.36875534057617,3654.0400390625,0.0,0.0833333358168602,0.0,0.800090491771698,0.0,7.11162328720093,0.0,0.0,0.349779695272446,0.159491926431656,5.4750337600708,0.0,0.762946903705597,569.0,0.0,4.21639060974121,0.0,0.0,5.0,0.0,3.04515337944031,0.0,0.0,1.98806464672089,0.0,0.0,0.0833333358168602,0.0,2.0,0.0,0.0,1726.0,0.393634557723999,7.08549356460571,0.0,0.0,5.75488758087158,0.0,0.0,0.0,6.84682464599609,0.0,0.0,2.0,0.819828033447266,0.976046919822693,4.38569641113281,0.0,0.0,7.0,0.0,29.268913269043,0.595275402069092,0.0,0.0,31.3289241790771,0.0,0.0,2412.31616210938,51.9344139099121,2.0,0.0,0.0,0.0,0.0,2994.70874023438,0.0,3.0,55.6575698852539,,4739.279296875,53.9859390258789,0.461538463830948,0.111111111938953,0.0,5028.2705078125,0.0,0.0,0.0,0.0,4414.92626953125,53.0,0.0,2.0,0.0,8.30454730987549,0.0,0.0,0.0,19.6125202178955,0.0,0.0,12.5442962646484,18.9452610015869,0.0,0.0,2.0,4.10454368591309,0.0,13.5068874359131,6.83041667938232,5.0,0.589255630970001,0.0,10.6225309371948,0.0,1.02234101295471,0.0,0.0,9.55596351623535,158.0,2.0,0.203263133764267,0.0,7.47372102737427,0.0,5.50656652450562,0.0,5.0,5.82783889770508,0.0
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,1.01033639907837,0.0,0.0,0.0,0.0,0.884591519832611,0.512992799282074,1.42817711830139,0.0,0.0,1.0,0.75394743680954,0.0,0.401251345872879,0.0,0.0,13.4320983886719,0.0,-0.198841705918312,0.0,0.0,0.0,0.0,5.76000022888184,0.0,-0.0529475137591362,1.0,3.48444437980652,0.0,0.153337508440018,2.53411293029785,0.0,-0.142097905278206,0.0,1.0,3.46912670135498,3.38654565811157,3.8432080745697,0.0,9.34025859832764,0.0,0.0,5.20046615600586,0.0,3.89977025985718,0.0,0.0,0.508303105831146,0.0,0.0,0.0,0.0,2.48601484298706,353.089996337891,0.0,0.0952579379081726,2.0,0.0410589650273323,0.0,1.76368987560272,0.0,0.0,0.0902296081185341,0.0,0.914164245128632,0.0,0.106034249067307,270.0,0.0,0.570729970932007,0.0,2.0,0.0,0.0,0.303587049245834,0.0,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.0,564.0,0.287457466125488,0.267261236906052,0.0,0.0,5.08746290206909,0.0,0.0,0.0,1.34123075008392,0.0,0.0,3.0,0.971990525722504,0.464041620492935,0.0,0.0,0.0,0.0,0.0,27.6655807495117,0.0,0.0,0.0,24.6336917877197,0.0,0.0,957.189086914062,38.0750465393066,3.0,0.0,2.0,0.0,0.0,1110.88330078125,0.0,0.0,30.351749420166,145.570007324219,1506.63659667969,31.4964447021484,0.5,1.65096366405487,0.0,1155.16088867188,0.504717230796814,0.0,0.0,1.0,1085.38171386719,20.0,0.0,2.0,0.0,1.0,0.0,0.0,1.0,12.4138488769531,0.0,0.0,8.05855083465576,3.71151256561279,0.0,1.0,3.0,1.44570577144623,0.0,7.64593553543091,0.0,1.0,0.0,0.0,5.50974941253662,0.0,0.25,0.0,0.0,4.50890254974365,86.0,0.0,0.0,0.0,2.92683410644531,0.0,0.790458083152771,0.0,0.0,2.2708842754364,0.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0395284704864025,0.0,0.0,0.0,0.0,0.0279508493840694,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0949502065777779,0.0,0.0,8.0,0.0,-0.0452564880251884,0.0,0.0,0.0,4.0,5.14285707473755,0.0,0.000452595413662493,1.0,7.19999980926514,0.0,-0.00252193049527705,0.288675129413605,0.0,-0.000145136742503382,0.0,1.0,0.20412415266037,0.0,0.144337564706802,0.0,5.2756404876709,0.0,0.0,3.03426694869995,0.0,1.90380072593689,0.0,0.0,0.079056940972805,0.0,0.0,0.0,0.0,1.01713347434998,344.019989013672,0.0,0.0,0.0,0.0,0.0,0.542445302009583,0.0,0.0,0.0,0.0,0.243401706218719,0.0,0.0,65.0,0.0,0.118401698768139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,79.0,0.0,1.80720400810242,0.0,0.0,4.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.83133739233017,0.0,0.0,0.0,0.0,4.0,0.0,9.13445663452148,0.0,0.0,0.0,7.49827718734741,0.0,0.0,293.714202880859,8.05174350738525,1.0,0.0,0.0,0.0,0.0,275.565032958984,1.0,0.0,5.49827718734741,44.0800018310547,257.206146240234,4.49827718734741,0.5,0.0,0.0,188.237854003906,0.0,0.0,0.0,0.0,138.166564941406,5.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,6.40577745437622,0.0,0.0,3.77005553245544,1.80720400810242,0.0,0.0,1.0,0.40824830532074,0.0,2.88962864875793,0.0,1.0,0.0,0.0,1.38502776622772,0.0,0.0,0.0,0.0,0.80258584022522,28.0,0.0,0.0,0.0,0.433012694120407,0.0,0.0559016987681389,0.0,0.0,0.288675129413605,0.0
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,6.64595460891724,0.0,0.0,0.0,0.0,9.32569599151611,0.142857149243355,8.09396457672119,0.0,0.0,6.0,2.34948968887329,0.0,1.4899822473526,0.0,0.0,33.8842163085938,0.0,-0.841692209243774,0.0,0.0,0.0,5.0,14.6319446563721,0.0,0.0111943371593952,0.0,6.43681001663208,0.0,0.250449061393738,8.21538829803467,0.0,-0.383525460958481,0.0,1.0,14.295521736145,28.4149227142334,21.8372764587402,0.0,26.1625347137451,0.0,0.0,15.1527910232544,0.0,12.0831289291382,0.0,0.0,1.58789002895355,0.0,0.0,0.0,0.0,10.2356986999512,6389.10986328125,0.0,0.0416666679084301,7.0,0.381899982690811,0.0,8.27141380310059,0.0,0.0,0.277948379516602,0.0,6.66730976104736,0.0,0.577194035053253,1423.0,2.0,4.74426651000977,0.0,2.0,4.0,2.85762429237366,3.51129913330078,0.0,0.0,1.42058408260345,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,6905.0,0.492096543312073,6.86201000213623,0.0,0.0,6.45943164825439,0.0,0.0,0.0,13.6887922286987,0.0,0.0,10.0,0.817197859287262,1.11555051803589,0.0,0.0,0.0,7.0,0.0,51.6901969909668,0.0,0.0,0.0,55.1443977355957,0.0,0.0,3337.4853515625,80.19189453125,2.0,0.0,5.0,0.0,0.0,4110.49462890625,0.0,0.0,97.4848098754883,0.0,6235.69482421875,100.837020874023,0.5,0.0,0.0,7023.44287109375,0.333333343267441,0.0,0.0,1.0,6674.39990234375,86.0,0.0,0.0,0.0,8.723801612854,0.0,0.0,0.0,31.1202278137207,0.0,0.0,21.3451309204102,35.1200637817383,0.0,0.0,2.0,2.90588569641113,1.0,18.8552913665771,0.0,2.0,0.0,0.0,17.5771636962891,0.0,0.862055361270905,7.0,0.0,15.3319873809814,242.0,0.0,0.0,0.0,13.3397436141968,0.0,4.12657165527344,0.0,8.0,10.1862277984619,0.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,1.34551644325256,0.0,0.0,0.0,0.0,1.3109050989151,0.0,0.997713088989258,0.0,0.0,0.0,0.0,1.0,0.133217498660088,0.0,0.0,10.5155553817749,0.0,-0.104584738612175,0.0,0.0,0.0,1.0,4.67999982833862,0.0,0.0515047647058964,0.0,2.53439998626709,0.0,-0.00813751015812159,1.79574406147003,0.0,0.00181239494122565,0.0,0.800000011920929,2.40597558021545,2.18224716186523,2.81221532821655,0.0,8.5506534576416,0.0,0.0,5.53479862213135,0.0,4.40403032302856,0.0,0.0,0.471288859844208,0.0,0.0,0.0,0.0,3.40361046791077,659.049987792969,0.111111111938953,0.144337564706802,2.0,0.0340206921100616,0.0,2.51868653297424,0.0,1.15470051765442,0.172115340828896,0.0,1.50659394264221,0.0,0.193159401416779,199.0,1.0,0.904206097126007,0.0,0.0,0.0,0.0,0.471527725458145,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,316.0,0.234708055853844,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.613473117351532,0.359116762876511,0.0,0.0,0.0,1.0,0.0,21.5677051544189,0.0,0.0,0.0,19.3642997741699,0.0,0.0,1016.06811523438,27.0876274108887,0.0,0.0,4.0,0.0,0.0,1159.12255859375,0.0,0.0,22.1403484344482,105.199996948242,1536.21325683594,17.3366813659668,0.444444447755814,0.5,0.0,1226.01843261719,0.0,0.0,0.0,2.0,940.0625,17.0,0.0,0.0,0.0,4.25141477584839,0.0,0.0,0.0,9.96625518798828,0.0,0.0,6.79202508926392,9.28654956817627,0.0,0.0,0.0,0.826132595539093,0.0,5.86735773086548,0.0,1.0,0.0,0.0,4.88631916046143,0.0,0.0833333358168602,0.0,0.0,3.66984391212463,70.0,0.0,0.0,0.0,2.75011658668518,0.0,0.969276964664459,0.0,2.0,1.85044085979462,2.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.181732878088951,0.0,0.0,1.33333337306976,0.0,-0.0908664390444756,0.0,0.0,0.0,1.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.8224618434906,0.0,0.0,1.07735025882721,0.0,0.61237245798111,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.484106153249741,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.0,0.0,0.0,3.66418385505676,0.0,0.0,43.9687728881836,0.0,0.0,0.0,0.0,0.0,0.0,43.8190040588379,0.0,0.0,0.0,12.5299997329712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.569400668144226,0.0,0.0,0.0,0.0,0.627074122428894,0.0,0.811929047107697,0.0,0.0,0.0,0.5,0.0,0.244870468974113,0.0,0.0,7.63888883590698,0.0,-0.141916289925575,0.0,0.0,0.0,2.0,3.1640625,0.0,0.0529459789395332,0.0,1.60000002384186,0.0,-0.0294161457568407,1.29197371006012,0.0,-0.00431009288877249,0.0,1.0,1.95425176620483,1.65096366405487,2.71106457710266,0.0,6.04011106491089,0.0,0.0,3.64682960510254,0.0,2.58179330825806,0.0,0.0,0.219913199543953,0.0,0.0,0.0,0.0,1.79486393928528,290.019989013672,0.0,0.0,2.0,0.0240562614053488,0.0,1.22033607959747,0.0,0.0,0.0532932952046394,0.0,0.839010834693909,0.0,0.0708615332841873,108.0,1.0,0.366250514984131,0.0,1.0,0.0,0.0,0.177149802446365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,144.0,0.151374712586403,0.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.860635697841644,0.282117545604706,0.0,0.0,0.0,2.0,0.0,12.5489377975464,0.0,0.0,0.0,12.9962759017944,0.0,0.0,552.516235351562,18.1028366088867,1.0,0.0,4.0,0.0,0.0,629.067138671875,0.0,0.0,15.6604595184326,26.2999992370605,830.081115722656,8.99627590179443,0.5,0.0,0.0,700.335083007812,0.0,0.0,0.0,0.0,352.019012451172,14.0,0.0,0.0,0.0,6.63197565078735,0.0,0.0,0.0,7.68179845809937,0.0,0.0,5.36017322540283,8.44211196899414,0.0,0.0,1.0,0.622008442878723,0.0,4.72284078598022,0.0,0.0,0.0,0.0,3.80187177658081,0.0,0.0833333358168602,1.0,0.0,3.1080687046051,56.0,0.0,0.0,0.0,2.60960268974304,0.0,0.441986858844757,0.0,0.0,1.43704426288605,0.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.219913199543953,0.0,0.0,0.0,0.0,0.169289261102676,0.0,0.246399641036987,0.0,0.0,0.0,0.0,0.0,0.0308699980378151,0.0,0.0,7.11111116409302,0.0,-0.0130338985472918,0.0,0.0,0.0,1.0,3.92000007629395,0.0,-0.00318166660144925,0.0,2.38016533851624,0.0,0.000596473691985011,0.433012694120407,0.0,0.000170527986483648,0.0,1.0,0.654647946357727,0.0,0.637136876583099,0.0,5.17120838165283,0.0,0.0,2.90646553039551,0.0,1.86649942398071,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,1.14901089668274,289.019989013672,0.0,0.0,1.0,0.0,0.0,0.713712811470032,0.0,1.0,0.0320750139653683,0.0,0.407100260257721,0.0,0.0226804614067078,81.0,1.0,0.123928338289261,0.0,0.0,0.0,0.0,0.0453609228134155,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,94.0,0.102062076330185,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.781338095664978,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,9.7199764251709,0.0,0.0,0.0,9.52617359161377,0.0,0.0,424.942443847656,10.3323707580566,0.0,0.0,5.0,0.0,0.0,444.616119384766,0.0,0.0,8.49855613708496,38.0499992370605,500.734069824219,5.66474103927612,0.5,0.0,0.0,382.572723388672,0.0,0.0,0.0,1.0,201.261352539062,8.0,0.0,0.0,0.0,7.73231601715088,0.0,0.0,0.0,6.52709770202637,0.0,0.0,4.43185186386108,3.96540641784668,0.0,0.0,0.0,0.20412415266037,0.0,3.29271101951599,0.0,1.0,0.0,0.0,2.42166829109192,0.0,0.0,0.0,0.0,1.88406312465668,38.0,0.0,0.0,0.0,1.30929589271545,0.0,0.19500832259655,0.0,0.0,0.492799282073975,1.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0477985441684723,0.0,0.0,0.0,0.0,0.00912870932370424,0.25,0.0,,0.0,1.0,0.0,0.0,0.161995515227318,0.0,0.0,7.0,0.0,-0.115917377173901,0.0,0.0,0.0,0.0,3.06122446060181,0.0,0.099287636578083,1.0,2.66666674613953,0.0,-0.0974544435739517,1.27614235877991,0.0,0.0330864191055298,0.0,1.0,0.70710676908493,0.0,0.235702261328697,0.0,3.74988913536072,0.0,0.0,1.52700138092041,0.0,0.928863227367401,0.0,0.0,0.150000005960464,0.0,0.0,0.0,0.0,0.428999245166779,79.0500030517578,0.0,0.0,0.0,0.0223606806248426,0.0,0.0386698320508003,0.0,0.333333343267441,0.0,0.0,0.0,0.5,0.0,36.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.0,0.0,0.0,,0.0,3.80735492706299,0.0,0.0,0.0,0.5,0.0,,0.0,0.680088698863983,0.0,0.0,0.0,0.0,0.0,0.0,9.62890243530273,0.0,,,7.74410200119019,0.0,0.0,173.517120361328,9.35275650024414,1.0,0.0,0.0,0.0,0.0,168.463088989258,1.0,0.0,8.07591533660889,76.75,178.251937866211,3.32793498039246,0.5,0.0,,120.336395263672,1.0,,0.0,0.0,26.9302577972412,6.0,,1.0,0.0,0.0,0.0,0.0,0.0,5.86180734634399,0.0,0.0,3.18073916435242,0.0,,0.0,0.0,0.569035589694977,1.0,2.62954902648926,0.0,0.0,0.0,0.0,1.78202176094055,0.0,0.235702261328697,0.0,0.0,0.471404522657394,26.0,0.0,0.0,0.0,0.0,0.0,0.207906872034073,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,16.0753898620605,0.0,0.0,0.0,0.0,26.106128692627,0.0,2.03003001213074,0.0,0.0,0.0,0.0,0.0,0.302197933197021,0.0,0.0,12.055401802063,0.0,-0.00938520021736622,0.0,0.0,0.0,0.0,2.93877553939819,0.0,-0.0841009095311165,0.0,0.900890529155731,0.0,-0.153267174959183,8.76909351348877,0.0,0.0142642995342612,0.0,1.0,15.9072532653809,5.08567523956299,26.2001781463623,0.0,13.3240051269531,0.0,0.0,7.55035066604614,8.54785442352295,8.28638744354248,0.0,0.0,2.70293641090393,0.0,0.0,0.324377715587616,0.0,8.60579872131348,304.070007324219,0.0,0.137066692113876,0.0,2.69271945953369,0.0,6.59653854370117,0.0,0.0,0.685173511505127,1.02878987789154,4.82770586013794,0.0,2.18948459625244,166.0,0.0,3.05369520187378,0.0,0.0,4.0,0.0,1.55455756187439,0.0,0.0,0.0,0.0,0.0,0.179558381438255,0.0,0.0,0.0,0.0,388.0,0.786638617515564,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.558619022369385,2.36799788475037,0.0,0.0,0.0,2.0,0.0,70.9892730712891,2.38110160827637,0.0,0.0,32.6621627807617,0.0,0.0,2293.88208007812,73.9405517578125,2.0,0.0,0.0,0.0,0.0,3031.349609375,0.0,3.0,144.78271484375,0.0,5338.248046875,118.978088378906,0.5,0.0,0.0,5204.19580078125,0.0,0.0,0.0,0.0,2816.2841796875,42.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,12.8009653091431,0.0,0.0,7.70324802398682,4.47979211807251,0.0,0.0,0.0,2.61046195030212,0.0,8.45464515686035,2.03964900970459,0.0,0.291666656732559,0.0,8.77745246887207,7.0,2.42120456695557,0.0,0.0,7.15872097015381,108.0,2.0,0.863365292549133,0.0,5.42301988601685,0.0,9.21094512939453,0.0,3.0,3.6037712097168,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.222222223877907,0.0,0.0,0.0,0.0,0.19245009124279,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0339698940515518,0.0,0.0,6.125,0.0,-0.007046930026263,0.0,0.0,0.0,0.0,2.51999998092651,0.0,-0.0167579539120197,0.0,1.48760330677032,0.0,0.007046930026263,1.13807117938995,0.0,-0.000226993244723417,0.0,0.333333343267441,1.04044008255005,1.0,1.13807117938995,0.0,4.46410179138184,0.0,0.0,2.40470051765442,0.0,1.62891709804535,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.996011316776276,200.020004272461,0.333333343267441,0.0,2.0,0.0277777779847383,0.0,0.51089733839035,0.0,0.0,0.0277777779847383,0.0,0.286372244358063,0.0,0.0320750139653683,54.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.00925925932824612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.0,0.0833333358168602,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.48931673169136,0.16666667163372,0.0,0.0,0.0,0.0,0.0,8.7199764251709,0.0,0.0,0.0,8.33237075805664,0.0,0.0,377.296203613281,10.664740562439,0.0,0.0,4.0,0.0,0.0,401.463745117188,0.0,0.0,9.02472877502441,52.0400009155273,480.260833740234,2.33237051963806,0.25,0.0,0.0,343.092742919922,0.0,0.0,0.0,0.0,75.6475601196289,8.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,5.98312759399414,0.0,0.0,3.80453038215637,4.29827976226807,0.0,0.0,0.0,0.471404522657394,0.0,3.23902487754822,0.0,0.0,0.0,0.0,2.54033637046814,0.0,0.16666667163372,0.0,0.0,1.50166130065918,36.0,0.0,0.0,0.0,1.02437734603882,0.0,0.288675129413605,0.0,0.0,0.333333343267441,2.0
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.549318671226501,0.0,0.0,0.0,0.0,0.385653704404831,0.946721136569977,1.01843369007111,0.0,0.0,0.0,0.907166600227356,0.0,0.577361583709717,0.0,0.0,13.4320983886719,0.16666667163372,-0.307927548885345,0.0,0.0,0.0,1.0,5.76000022888184,0.0,-0.0456277653574944,1.0,3.48444437980652,0.0,0.116700418293476,2.72668361663818,0.0,0.053083460777998,0.0,1.0,3.53570580482483,1.55034387111664,3.72042369842529,0.0,8.30821895599365,0.0,0.0,4.42289352416992,0.0,3.04593586921692,0.0,0.0,0.340259999036789,0.0,0.0,0.0,0.0,1.85359787940979,304.089996337891,0.0,0.069376029074192,2.0,0.0216940492391586,0.0,1.13159239292145,0.0,0.0,0.0809129029512405,0.0,0.524005591869354,0.0,0.0591005310416222,280.0,0.0,0.238036543130875,0.0,3.0,0.0,0.0,0.114852920174599,0.0,0.0,0.0,0.0,0.0,0.214076176285744,0.0,0.0,0.0,0.0,580.0,0.411866188049316,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.520375847816467,0.523541152477264,0.0,0.0,0.0,0.0,0.0,22.3122978210449,0.0,0.0,0.0,21.7924003601074,0.0,0.0,708.919311523438,31.5041694641113,2.0,0.0,2.0,0.0,0.0,812.459045410156,0.0,0.0,26.0607109069824,124.220001220703,1088.00964355469,20.3727874755859,0.5,0.333333343267441,0.0,810.793273925781,1.33748066425323,0.0,0.0,0.0,655.753112792969,20.0,0.0,2.0,0.0,2.10257887840271,0.0,0.0,1.0,12.4138488769531,0.0,0.0,8.05855083465576,5.89347696304321,0.0,1.0,3.0,1.39516818523407,1.0,7.57446479797363,0.0,1.0,0.0,0.0,5.75431346893311,0.0,0.284517794847488,0.0,0.0,4.50595331192017,86.0,1.0,0.0,0.0,2.8917977809906,0.0,0.511464953422546,0.0,0.0,1.75651609897614,0.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.51336658000946,0.0,0.0,0.0,0.0,0.456104904413223,0.5,1.08928072452545,0.0,0.0,0.0,0.0,0.0,0.161649778485298,0.0,0.0,8.59171581268311,0.0,-0.0760016813874245,0.0,0.0,0.0,1.0,3.3950617313385,0.0,0.0233525708317757,0.0,1.70132327079773,0.0,-0.028472488746047,1.93999695777893,0.0,-0.0242329686880112,0.0,1.0,2.45438528060913,1.65096366405487,2.79714465141296,0.0,5.96753835678101,0.0,0.0,3.29040050506592,0.0,2.30379605293274,0.0,0.0,0.240902841091156,0.0,0.0,0.0,0.0,1.56345641613007,268.049987792969,0.0,0.0288675129413605,3.0,0.0290892664343119,0.0,0.991229474544525,0.0,0.0,0.0573895946145058,0.0,0.575786948204041,0.0,0.0598532035946846,122.0,0.0,0.278864115476608,0.0,2.0,0.0,0.0,0.132066547870636,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,188.0,0.234708055853844,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.750783562660217,0.301472395658493,0.0,0.0,0.0,0.0,0.0,14.6289024353027,0.0,0.0,0.0,14.937858581543,0.0,0.0,535.187744140625,20.7957534790039,0.0,0.0,3.0,0.0,0.0,624.727905273438,0.0,0.0,17.3254795074463,71.5999984741211,851.100280761719,12.1869115829468,0.5,0.5,0.0,657.399475097656,0.447213590145111,0.0,0.0,2.0,381.661987304688,15.0,0.0,0.0,0.0,2.44948983192444,0.0,0.0,1.0,8.55204200744629,0.0,0.0,5.7708568572998,6.89817905426025,0.0,0.0,0.0,0.833333313465118,0.0,5.26821231842041,0.0,0.0,0.0,0.0,4.27305269241333,0.0,0.25,0.0,0.0,3.34434509277344,62.0,0.0,0.0,0.0,2.39255237579346,0.0,0.460541039705276,0.0,0.0,1.65623784065247,0.0
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,2.75430274009705,0.0,0.0,0.0,0.0,3.79187703132629,0.0,2.19213104248047,0.0,0.0,2.0,0.0,0.0,0.133231282234192,0.0,0.0,11.1111106872559,0.0,-0.0559592358767986,0.0,0.0,0.0,0.0,4.03292179107666,0.0,0.00576782831922174,0.0,1.67521369457245,0.0,-0.0591857060790062,3.29127097129822,0.0,0.0498686246573925,0.0,0.75,5.60223436355591,10.8793230056763,8.64026355743408,0.0,9.61880207061768,0.0,0.0,5.88675117492676,0.0,4.91851806640625,0.0,0.0,0.753454327583313,0.0,0.0,0.0,0.0,3.9448356628418,985.030029296875,0.0,0.0416666679084301,2.0,0.217503532767296,0.0,3.04431939125061,0.0,0.70710676908493,0.151780605316162,0.0,2.26565742492676,0.0,0.310428500175476,193.0,1.0,1.29986035823822,0.0,0.0,2.0,0.0,0.719668924808502,0.0,0.0,0.200000002980232,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,380.0,0.33052721619606,1.53652906417847,0.0,0.0,5.0,0.0,0.0,0.0,5.373779296875,0.0,0.0,5.0,0.672187089920044,0.722711324691772,0.0,0.0,0.0,2.0,0.0,17.079963684082,0.0,0.0,0.0,18.8309268951416,0.0,0.0,1230.45788574219,28.6894702911377,1.0,0.0,4.0,0.0,0.0,1498.69592285156,1.0,0.0,29.8280372619629,,2247.361328125,24.7170867919922,0.428571432828903,0.25,0.0,2175.35107421875,0.0,0.0,0.0,2.0,1634.92407226562,28.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,11.2840929031372,0.0,0.0,7.68154048919678,8.77423095703125,0.0,0.0,1.0,1.21379792690277,0.0,7.23468542098999,0.0,2.0,0.0,0.0,6.5051121711731,0.0,0.451980829238892,0.0,0.0,5.64928913116455,90.0,0.0,0.0,0.0,4.66413497924805,0.0,1.81319415569305,0.0,4.0,3.25181150436401,0.0
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.44395050406456,0.0,0.0,0.0,0.0,0.307429105043411,3.1143274307251,0.0,0.0,0.0,0.0,0.0,0.0,0.722767889499664,0.0,0.0,13.0,0.0,-0.352232396602631,0.0,0.0,0.0,3.0,6.45333337783813,0.0,-0.24138905107975,3.0,8.33333301544189,0.0,0.63241720199585,1.06066012382507,0.0,-0.122904643416405,0.0,1.0,1.9112309217453,0.75,1.74740028381348,0.0,6.6349196434021,0.0,0.0,3.29253625869751,0.0,2.32637763023376,0.0,0.0,0.351763039827347,0.0,0.0,0.0,0.0,1.07660162448883,285.070007324219,0.0,0.0,0.0,0.0,0.0,0.741566359996796,0.0,0.0,0.0,0.0,0.286930650472641,0.0,0.0,114.0,0.0,0.122729115188122,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,270.0,0.0,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.74160635471344,0.0,0.0,0.0,0.0,0.0,0.0,18.0068016052246,0.0,0.0,0.0,14.4911079406738,0.0,0.0,444.532653808594,19.8145141601562,3.0,0.0,0.0,0.0,0.0,467.885620117188,0.0,0.0,15.3207960128784,115.139999389648,549.9990234375,18.9851036071777,0.5,0.0,0.0,473.473083496094,0.0,0.0,0.0,0.0,470.404693603516,12.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,10.430721282959,0.0,0.0,5.9135913848877,4.32674884796143,0.0,0.0,3.0,1.42886900901794,1.0,5.75467252731323,0.0,3.0,0.0,0.0,2.41421365737915,0.0,0.0,0.0,0.0,2.28867506980896,54.0,0.0,0.0,0.0,1.15470051765442,0.0,0.323773354291916,0.0,0.0,1.15470051765442,0.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0995760634541512,0.0,0.0,4.0,0.0,-0.0248940158635378,0.0,0.0,0.0,2.0,3.0,0.0,-0.0497880317270756,0.0,4.0,0.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.68200039863586,0.0,0.0,2.10356736183167,0.0,1.13389337062836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.642857134342194,37.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.602510631084442,0.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,6.90347480773926,0.0,0.0,144.702377319336,5.90347480773926,0.0,0.0,0.0,0.0,0.0,115.754745483398,0.0,0.0,8.71275329589844,0.0,69.4671401977539,0.0,0.333333343267441,0.0,0.0,26.0635776519775,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,1.33704519271851,0.0,0.0,0.0,0.0,1.24900186061859,0.0,2.01539397239685,0.0,0.0,4.0,0.0,0.0,0.287030309438705,0.0,0.0,16.3718814849854,0.100000001490116,-0.150323867797852,0.0,0.0,0.0,0.0,7.31985712051392,0.0,0.00506332656368613,0.0,4.25,0.0,0.0119398981332779,3.62239933013916,0.0,-0.0134408306330442,0.0,1.0,4.27267599105835,3.34162521362305,4.8503532409668,0.0,12.4214773178101,0.0,0.0,6.58292675018311,0.0,5.21172666549683,0.0,0.0,0.813982486724854,0.0,0.0,0.0,0.0,3.29178237915039,1301.03002929688,0.0,0.0,4.0,0.183091893792152,0.0,1.98856115341187,0.0,0.0,0.0555555559694767,0.0,1.23212742805481,0.0,0.0526229776442051,377.0,2.0,0.733323395252228,0.0,1.0,0.0,0.0,0.439376950263977,0.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,899.0,0.16666667163372,5.90230369567871,0.0,0.0,5.32192802429199,0.0,0.0,0.0,3.77033662796021,0.0,0.0,11.0,0.84688013792038,0.19245009124279,0.0,0.0,0.0,0.0,0.0,21.4944458007812,0.0,0.0,0.0,22.3292026519775,0.0,0.0,1285.783203125,30.3289241790771,1.0,0.0,8.0,0.0,0.0,1458.62084960938,0.0,0.0,31.9931087493896,23.5499992370605,1950.19226074219,25.660737991333,0.5,0.0,0.0,1920.34289550781,0.0,0.0,0.0,0.0,1499.51171875,30.0,0.0,0.0,0.0,8.69190216064453,0.0,0.0,0.0,14.6983060836792,0.0,0.0,9.48607063293457,15.6241292953491,0.0,0.0,0.0,1.52578341960907,2.0,8.69686985015869,0.0,0.0,0.0,0.0,7.00575113296509,0.0,0.52578341960907,0.0,0.0,5.05976009368896,100.0,0.0,0.0,0.0,3.68780708312988,0.0,1.44834876060486,0.0,0.0,2.66021800041199,0.0
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.706646740436554,0.0,0.0,0.0,0.0,0.619822919368744,0.595275402069092,1.26126754283905,,0.0,0.0,1.26253235340118,0.0,0.514703989028931,0.0,,14.4099721908569,0.0,-0.246210396289825,0.0,0.0,0.0,0.0,6.43787002563477,0.0,-0.0121598290279508,1.0,3.75,0.0,0.0113497218117118,2.81996774673462,0.0,-0.0880708992481232,0.0,0.800000011920929,3.73039531707764,4.11402320861816,4.50892114639282,0.0,8.99152183532715,,0.0,4.8538122177124,0.0,3.31703281402588,0.0,0.0,0.345009863376617,0.0,0.0,0.0,,2.12089276313782,423.070007324219,0.0,0.0733043998479843,3.0,0.0419318825006485,0.0,1.34816884994507,0.0,0.0,0.0544982254505157,0.0,0.670200765132904,0.142857149243355,0.0521887913346291,270.0,1.0,0.358190029859543,0.0,2.0,0.0,0.200000002980232,0.177748247981071,,0.0,0.0,0.0,0.0,0.262188702821732,0.0,0.0,,0.0,630.0,0.234708055853844,0.0,,0.0,5.16992521286011,0.0,0.0,0.0,0.0,0.0,,1.0,,0.339345902204514,0.0,0.0,0.0,6.0,0.0,22.592321395874,0.0,,,22.0997619628906,0.0,0.0,885.028503417969,31.2025985717773,2.0,0.0,5.0,,0.0,1019.95385742188,1.0,0.0,26.5383224487305,116.180000305176,1369.98657226562,27.8153190612793,0.444444447755814,0.0,,1149.09899902344,0.0,,0.0,0.0,1116.689453125,22.0,,0.0,0.0,4.75505018234253,,0.0,1.0,13.1209554672241,0.0,0.0,8.5753870010376,10.751633644104,,2.0,1.0,1.34020686149597,0.0,7.87128496170044,0.0,2.0,0.0,0.0,5.99172973632812,0.0,0.370790809392929,0.0,0.0,4.71259737014771,90.0,1.0,0.0,0.0,3.03443813323975,0.0,0.611194312572479,0.0,0.0,2.0730562210083,0.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.123928338289261,0.0,0.0,0.0,0.0,0.122796855866909,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.250457733869553,0.0,0.0,6.125,0.0,-0.0724458023905754,0.0,0.0,0.0,0.0,2.51999998092651,0.0,-0.0126350112259388,0.0,1.79999995231628,0.0,-0.0102426623925567,0.816496610641479,0.0,-0.112593859434128,0.0,0.666666686534882,0.760079681873322,0.333333343267441,1.13807117938995,0.0,4.1258978843689,0.0,0.0,2.2296154499054,0.0,1.47140455245972,0.0,0.0,0.136082768440247,0.0,0.0,0.0,0.0,0.823732376098633,88.0199966430664,0.0,0.0,0.0,0.0,0.0,0.439643979072571,0.0,0.0,0.0277777779847383,0.0,0.273011863231659,0.0,0.0226804614067078,58.0,0.0,0.0453609228134155,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.0,0.0833333358168602,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.34544774889946,0.16666667163372,0.0,0.0,0.0,0.0,0.0,9.54893779754639,0.0,0.0,0.0,8.66418361663818,0.0,0.0,325.779174804688,11.3283681869507,2.0,0.0,0.0,0.0,0.0,348.132080078125,0.0,0.0,8.32836818695068,34.1399993896484,408.580535888672,2.66418385505676,0.400000005960464,0.0,0.0,264.953247070312,0.0,0.0,0.0,0.0,60.876350402832,7.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738,5.65685415267944,0.0,0.0,0.0,0.577350258827209,0.0,3.3650438785553,0.0,0.0,0.0,0.0,2.30453038215637,0.0,0.0,0.0,0.0,1.4267463684082,36.0,4.0,0.0,0.0,1.30473780632019,0.0,0.157134845852852,0.0,0.0,0.333333343267441,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.661472856998444,0.0,0.0,0.0,0.0,0.678584933280945,0.125,1.04676640033722,0.0,0.0,0.0,1.15470051765442,0.0,0.51091593503952,0.0,0.0,15.0588235855103,0.0,-0.420172512531281,0.0,0.0,0.0,2.0,8.16326522827148,0.0,0.238688826560974,2.0,6.47933864593506,0.0,-0.103510238230228,1.52015936374664,0.0,0.146987944841385,0.0,1.0,1.80274939537048,1.94416129589081,2.38158059120178,0.0,9.0892391204834,0.0,0.0,4.94866752624512,0.0,3.33992052078247,0.0,0.0,0.331849694252014,0.0,0.0,0.0,0.0,2.11344957351685,689.059997558594,0.125,0.0,1.0,0.0481125228106976,0.0,1.32482039928436,0.0,0.0,0.0320750139653683,0.0,0.859748303890228,0.0,0.0185185186564922,213.0,1.0,0.396211087703705,0.0,0.0,1.0,0.25,0.196899726986885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,564.0,0.102062076330185,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.777906477451324,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,20.8178520202637,0.0,0.0,0.0,19.3249225616455,0.0,0.0,813.869079589844,25.4269866943359,2.0,0.0,5.0,0.0,0.0,889.7373046875,2.0,0.0,21.3249225616455,106.620002746582,1095.99645996094,21.0993919372559,0.5,0.0,0.0,1047.97192382812,0.0,0.0,0.0,0.0,919.112365722656,19.0,0.0,0.0,0.0,8.56995296478271,0.0,0.0,0.0,12.6733617782593,0.0,0.0,8.09222412109375,9.42196369171143,0.0,0.0,0.0,1.14982986450195,0.0,7.10056400299072,0.0,2.0,0.0,0.0,4.54611206054688,0.0,0.0833333358168602,2.0,0.0,3.31613230705261,76.0,0.0,0.0,0.0,2.74084258079529,0.0,0.596261382102966,0.0,1.0,1.70748269557953,0.0
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,2.17406964302063,0.0,0.0,0.0,0.0,2.11522603034973,0.0,0.732962906360626,0.0,0.0,0.0,1.5,0.0,0.775110244750977,0.0,0.0,20.0,0.0,-0.584031879901886,0.0,0.0,0.0,6.0,10.6875,0.0,0.415919959545135,0.0,9.5625,0.0,-0.225339785218239,2.914057970047,0.0,-0.120746485888958,0.0,1.0,2.76260256767273,0.5,3.4160749912262,0.0,20.0626068115234,0.0,0.0,11.9793787002563,0.0,9.83447360992432,0.0,0.0,1.88350570201874,1.0,0.0,0.0186432246118784,0.0,8.80783653259277,776.109985351562,0.0,0.0,0.0,0.0,0.0,2.1695032119751,0.0,0.0,0.0,0.0,1.75757551193237,0.0,0.0,287.0,0.0,1.14420306682587,0.0,1.0,0.0,1.5,0.567844867706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,910.0,0.0,0.0,0.0,0.0,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.750188767910004,0.0,0.0,0.0,0.0,3.0,0.0,288.296844482422,0.0,0.0,0.0,63.6533355712891,0.0,0.0,1392.84375,85.2536849975586,0.0,0.0,0.0,0.0,0.0,1414.1875,0.0,0.0,203.039840698242,54.5699996948242,1564.35595703125,100.779823303223,0.5,0.0,0.0,1445.25231933594,0.0,6.0,0.0,0.0,1380.51721191406,24.0,0.0,0.0,0.0,3.18856120109558,0.0,0.0,0.0,15.5960121154785,0.0,0.0,9.36352062225342,5.5027928352356,0.0,0.0,0.0,1.79280209541321,0.0,7.96694564819336,0.0,6.0,0.176776692271233,0.0,5.81284093856812,0.0,0.0,3.0,0.0,2.77195644378662,86.0,0.0,0.0,0.0,2.52378296852112,0.0,4.32536792755127,0.0,3.0,1.60339784622192,0.0
-InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,2.96248936653137,0.0,0.0,0.0,0.0,3.5044686794281,1.73205077648163,1.67570495605469,0.0,0.0,3.0,0.0,0.0,0.556128084659576,0.0,0.0,17.3553714752197,1.44224953651428,-0.26501190662384,0.0,0.0,0.0,1.0,6.62993574142456,0.0,-0.235563352704048,1.0,3.85484838485718,0.0,0.53844028711319,3.97441077232361,0.0,-0.272719651460648,0.0,1.0,7.6715350151062,3.30192732810974,10.1045179367065,0.0,12.6292676925659,0.0,0.0,7.39734792709351,0.0,6.01187753677368,0.0,1.0,1.08959853649139,0.0,0.0,0.0457007065415382,0.0,4.07824754714966,1261.07995605469,0.0,0.0333333350718021,1.0,0.223632201552391,0.0,3.02610349655151,0.0,0.0,0.143923744559288,0.0,1.71308505535126,0.0,0.203078404068947,327.0,0.0,0.982962310314178,0.0,3.0,0.0,0.0,0.510223686695099,0.0,0.0,0.766309440135956,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,890.0,0.368586242198944,3.44248843193054,0.0,0.0,5.39231729507446,0.0,0.0,0.0,4.53883028030396,0.0,0.0,6.0,0.900347709655762,0.610585689544678,0.0,0.0,0.0,2.0,0.0,31.3055934906006,0.0,0.0,0.0,33.1943588256836,0.0,0.0,1540.43920898438,41.1467437744141,1.0,0.0,5.0,0.0,0.0,1802.03894042969,0.0,0.0,41.4881706237793,,2631.900390625,42.8203430175781,0.5,0.0,0.0,2558.64990234375,0.0,0.0,0.0,0.0,2387.869140625,33.0,0.0,0.0,0.0,5.69588470458984,0.0,0.0,0.0,15.7840929031372,0.0,0.0,9.72103309631348,7.12982368469238,0.0,0.0,1.0,2.76260161399841,3.0,9.8722095489502,0.0,1.0,0.353553384542465,0.0,7.04340839385986,0.0,0.501834213733673,0.0,0.0,6.43138837814331,110.0,0.0,0.0,0.0,4.14934492111206,0.0,1.90072429180145,0.0,2.0,2.7086546421051,0.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.487679213285446,0.0,0.0,0.0,0.0,0.521502315998077,0.5,0.336287319660187,0.0,0.0,1.0,0.0,0.0,0.0742227435112,0.0,0.0,9.09090900421143,0.0,-0.00237060966901481,0.0,0.0,0.0,0.0,3.59999990463257,0.0,-0.00794222764670849,0.0,2.21453285217285,0.0,-0.027372021228075,2.12630128860474,0.0,-0.0208770800381899,0.0,1.0,2.02068448066711,1.65096366405487,2.72215032577515,0.0,6.07311105728149,0.0,0.0,3.11546421051025,0.0,2.29800081253052,0.0,0.0,0.33947429060936,0.0,0.0,0.0,0.0,1.47363948822021,251.039993286133,0.0,0.0,3.0,0.0605351217091084,0.0,0.74143785238266,0.0,0.0,0.0240562614053488,0.0,0.479971617460251,0.25,0.0487034358084202,99.0,1.0,0.19537553191185,0.0,2.0,0.0,0.0,0.0402412042021751,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,152.0,0.0680413842201233,1.14471423625946,0.0,0.0,4.45943164825439,0.0,0.0,0.0,1.5,0.0,0.0,5.0,0.546959459781647,0.175366476178169,0.0,0.0,0.0,0.0,0.0,13.2689142227173,0.0,0.0,0.0,12.439302444458,0.0,0.0,491.833587646484,17.1033935546875,0.0,0.0,3.0,0.0,0.0,544.82275390625,0.0,0.0,16.159294128418,60.1599998474121,703.052307128906,10.0207262039185,0.5,0.0,0.0,592.896484375,0.0,0.0,0.0,0.0,282.961791992188,14.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.0,8.43072128295898,0.0,0.0,5.10906076431274,5.85380077362061,0.0,0.0,0.0,0.971404492855072,0.0,4.7717170715332,0.0,1.0,0.0,0.0,3.58154726028442,0.0,0.333333343267441,0.0,0.0,2.19468545913696,52.0,0.0,0.0,0.0,1.74405467510223,0.0,0.607304692268372,0.0,0.0,0.978095650672913,1.0
-InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,1.20815372467041,0.0,0.0,0.0,0.0,1.13007295131683,0.5,1.28930222988129,0.0,0.0,0.0,0.0,1.0,0.160057216882706,0.0,0.0,11.484375,0.0,-0.0828894302248955,0.0,0.0,0.0,1.0,4.88842964172363,0.0,0.0397389568388462,0.0,2.76543211936951,0.0,-0.0335560068488121,2.33241391181946,0.0,0.0131756281480193,0.0,0.800000011920929,2.94782185554504,2.18224716186523,3.15315866470337,0.0,8.58231353759766,0.0,0.0,5.37411880493164,0.0,4.21595048904419,0.0,0.0,0.463183611631393,0.0,0.0,0.0,0.0,3.11246466636658,415.059997558594,0.0,0.125,2.0,0.0464432910084724,0.0,2.25085806846619,0.0,0.5,0.152777776122093,0.0,1.30064594745636,0.125,0.131878897547722,217.0,1.0,0.736411273479462,0.0,2.0,0.0,0.0,0.419602483510971,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,387.0,0.269225835800171,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.904299914836884,0.260491460561752,0.0,0.0,0.0,1.0,0.0,23.7566547393799,0.0,0.0,0.0,21.1112442016602,0.0,0.0,957.91650390625,30.3600959777832,1.0,0.0,4.0,0.0,0.0,1102.6318359375,1.0,0.0,22.9952640533447,,1476.61975097656,20.3326797485352,0.444444447755814,0.0,0.0,1182.59765625,0.16666667163372,0.0,0.0,1.0,905.28173828125,19.0,0.0,0.0,0.0,4.25141477584839,0.0,0.0,1.0,10.8364992141724,0.0,0.0,7.16470384597778,9.28654956817627,0.0,0.0,0.0,1.12200844287872,0.0,6.59718084335327,0.0,1.0,0.0,0.0,5.16134738922119,0.0,0.25,0.0,0.0,3.96232509613037,76.0,0.0,0.0,0.0,2.77571749687195,0.0,0.907746195793152,0.0,1.0,1.86828088760376,0.0
-InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,2.85303997993469,0.0,0.0,6.0,0.0,4.01821756362915,0.0,3.43521308898926,0.0,0.0,2.0,0.0,0.0,0.0029164245352149,0.0,0.0,13.6483936309814,0.0,-0.000941642443649471,0.0,0.0,0.0,0.0,5.32525968551636,0.0,-8.28950287541375e-05,0.0,2.11764717102051,0.0,-3.76299794879742e-06,3.75943374633789,0.0,-0.00137532560620457,0.0,0.800000011920929,6.94593858718872,13.8563365936279,11.3322248458862,0.0,11.7735023498535,0.0,0.0,7.06538391113281,0.0,5.50484275817871,0.0,0.0,0.684508442878723,0.0,0.0,0.0,0.0,4.44310855865479,1141.0,0.0,0.0,2.0,0.220477163791656,0.0,3.40493202209473,0.0,0.0,0.0920138880610466,0.0,2.54271554946899,0.0,0.168719559907913,308.0,8.0,1.46913778781891,0.0,0.0,0.0,0.0,0.938762664794922,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,696.0,0.259259253740311,4.46757888793945,0.0,0.0,5.32192802429199,0.0,0.0,0.0,6.1032543182373,0.0,0.0,10.0,0.866748809814453,0.520005404949188,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,23.0,0.0,0.0,1705.71301269531,34.0,0.0,0.0,10.0,0.0,0.0,2094.28271484375,0.0,0.0,39.0,0.0,3156.94799804688,35.0,0.444444447755814,0.0,0.0,3470.3359375,0.0,0.0,0.0,0.0,2862.78344726562,39.0,0.0,0.0,0.0,12.06662940979,0.0,0.0,0.0,13.6898698806763,0.0,0.0,9.7708568572998,25.0513782501221,0.0,0.0,0.0,1.20700895786285,0.0,8.857346534729,0.0,2.0,0.0,0.0,8.33545684814453,0.0,0.514171063899994,0.0,0.0,7.50798368453979,114.0,0.0,0.0,0.0,6.59187889099121,0.0,1.8180285692215,0.0,0.0,4.50951337814331,0.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.213745668530464,0.0,0.0,0.0,0.0,0.134336724877357,0.944940805435181,0.0,0.0,0.0,1.0,0.0,0.0,0.177179396152496,0.0,0.0,11.0,1.0,-0.0908701494336128,0.0,0.0,0.0,1.0,5.625,0.0,0.0677378922700882,0.0,3.78698229789734,0.0,-0.172220125794411,1.53812456130981,0.0,0.143867969512939,0.0,1.0,2.42094039916992,0.0,1.75395786762238,0.0,5.77349233627319,0.0,0.0,2.73198962211609,0.0,1.48786413669586,0.0,0.0,0.133956387639046,0.0,0.0,0.0,0.0,0.77624100446701,179.080001831055,0.0,0.0,0.0,0.0186339002102613,0.0,0.390444695949554,0.0,0.816496610641479,0.0,0.0,0.114011950790882,0.816496610641479,0.0,92.0,0.0,0.0433012694120407,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,164.0,0.0,1.0,0.0,0.0,4.45943164825439,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.791361570358276,0.0,0.0,0.0,0.0,0.0,0.0,15.1233472824097,0.0,0.0,0.0,13.0451154708862,0.0,0.0,334.616882324219,16.3733749389648,1.0,0.0,0.0,0.0,0.0,345.379577636719,1.0,0.0,17.4289970397949,102.690002441406,390.869873046875,17.5344753265381,0.5,0.333333343267441,0.0,366.9111328125,2.14913988113403,0.0,0.0,1.0,271.948516845703,13.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,8.85337162017822,0.0,0.0,5.12942743301392,0.5,0.0,0.0,0.0,0.705118358135223,1.0,4.08207893371582,0.0,2.0,0.0,0.0,2.80262804031372,0.0,0.232307806611061,0.0,0.0,2.20025706291199,44.0,0.0,0.0,0.0,0.524377405643463,0.0,0.220595866441727,0.0,0.0,0.310301214456558,0.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.540796756744385,0.0,0.0,0.0,0.0,0.602014720439911,0.0,1.06531405448914,,0.0,0.0,0.0,0.0,0.158145248889923,0.0,0.0,11.484375,0.0,-0.0615888610482216,0.0,0.0,0.0,0.0,5.36507940292358,0.0,-0.013026176020503,0.0,3.5,0.0,-0.0063239554874599,1.62954914569855,0.0,-0.0619644075632095,0.0,1.0,1.96420383453369,1.53261888027191,2.76322031021118,0.0,8.73829460144043,0.0,0.0,4.9066047668457,0.0,3.56145358085632,0.0,0.0,0.421290040016174,0.0,0.0,0.0,0.0,2.18141603469849,466.029998779297,0.0,0.0,4.0,0.0,0.0,1.30057799816132,0.0,0.0,0.0555555559694767,0.0,0.918176889419556,0.0,0.0702150091528893,240.0,0.0,0.361859768629074,0.0,0.0,0.0,0.0,0.180626302957535,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,404.0,0.16666667163372,0.0,0.0,0.0,4.90689039230347,0.0,0.0,0.0,0.0,0.0,,12.0,0.855598151683807,0.284517794847488,0.0,0.0,0.0,0.0,0.0,23.8472099304199,0.0,,0.0,18.7821063995361,0.0,0.0,867.363525390625,26.5642127990723,0.0,0.0,8.0,0.0,0.0,963.750732421875,0.0,0.0,23.5642127990723,35.25,1225.615234375,14.7821063995361,0.5,0.0,,1046.67150878906,0.0,0.0,0.0,0.0,718.500915527344,18.0,0.0,0.0,0.0,8.69190216064453,0.0,0.0,0.0,10.6733617782593,0.0,0.0,7.23718357086182,12.3619976043701,0.0,0.0,0.0,0.985598564147949,0.0,6.48749780654907,0.0,0.0,0.0,0.0,4.93752384185791,1.0,0.0,1.0,0.0,3.60103964805603,74.0,0.0,0.0,0.0,3.21497464179993,0.0,0.554505228996277,0.0,0.0,1.65425360202789,1.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0308170355856419,0.0,0.0,5.0,0.0,-0.0133566269651055,0.0,1.0,0.0,1.0,4.0,0.0,-0.00259791756980121,0.0,4.0,0.0,0.00047824697685428,0.0,0.0,6.77801217534579e-05,0.0,1.0,0.0,0.0,0.0,0.0,3.06891417503357,0.0,0.0,1.45872509479523,0.0,0.696923434734344,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.262188702821732,124.019996643066,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,1.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,1.41421353816986,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.734574615955353,0.0,0.0,0.0,0.0,0.0,0.0,5.71997594833374,0.0,0.0,0.0,4.52617311477661,0.0,0.0,151.858428955078,3.33237051963806,0.0,0.0,0.0,0.0,0.0,128.096176147461,0.0,0.0,2.33237051963806,38.0499992370605,93.1795883178711,1.16618525981903,0.5,0.0,0.0,54.686637878418,0.0,0.0,0.0,1.0,22.188009262085,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,2.41421365737915,0.0,0.0,0.0,1.0,0.0,0.0,1.35355341434479,0.0,1.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,14.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.126469030976295,0.0,0.0,4.0,0.0,-0.0336287319660187,0.0,0.0,0.0,2.0,3.0,0.0,-0.0576647855341434,1.0,4.0,0.0,0.0280589982867241,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.82538819313049,0.0,0.0,2.20495796203613,0.0,1.20558726787567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.439155042171478,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.45955365896225,0.0,0.0,0.0,0.0,0.0,0.0,48.0325584411621,0.0,0.0,0.0,8.98476791381836,0.0,0.0,138.397537231445,7.9847674369812,0.0,0.0,0.0,0.0,0.0,109.268714904785,0.0,0.0,8.86197566986084,20.2299995422363,64.3463668823242,0.0,0.333333343267441,0.0,0.0,24.1673145294189,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0495115518569946,0.0,0.0,5.0,0.0,-0.0277536027133465,0.0,1.0,0.0,1.0,2.25,0.0,0.00625614169985056,0.0,4.0,0.0,-0.00325831468217075,0.40824830532074,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.0481071472168,0.0,0.0,2.00889039039612,0.0,1.35799860954285,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.684365212917328,101.01000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,1.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.696769833564758,0.0,0.0,0.0,0.0,0.0,0.0,12.7127532958984,0.0,0.0,0.0,5.95173740386963,0.0,0.0,201.709381103516,5.95173740386963,1.0,0.0,0.0,0.0,0.0,177.395156860352,0.0,0.0,5.90347480773926,0.0,155.535827636719,0.0,0.333333343267441,0.0,0.0,61.1233901977539,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0,1.0,0.40824830532074,0.0,1.80209517478943,0.0,2.0,0.0,0.0,0.816496610641479,1.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.283473342657089,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0745356008410454,0.0,0.0,0.0,0.0,0.0304290316998959,0.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0988028720021248,0.0,0.0,7.0,0.0,-0.0633709132671356,0.0,0.0,0.0,1.0,4.16666650772095,0.0,0.0365481041371822,0.0,6.0,0.0,-0.0186936315149069,0.288675129413605,0.0,-0.00326011050492525,0.0,0.666666686534882,0.20412415266037,0.0,0.20412415266037,0.0,4.54816722869873,0.0,0.0,2.21677231788635,0.0,1.76414859294891,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.460573554039001,183.029998779297,0.0,0.0,0.0,0.0,0.0,0.179500222206116,0.0,0.0,0.0,0.0,0.0608580633997917,0.0,0.0,47.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.0,0.0,1.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.807543456554413,0.0,0.0,0.0,0.0,0.0,0.0,8.90892601013184,0.0,0.0,0.0,7.43902397155762,0.0,0.0,183.268737792969,7.27274608612061,0.0,0.0,0.0,0.0,0.0,170.179931640625,0.0,0.0,5.16246128082275,38.6599998474121,160.31867980957,3.66446256637573,0.400000005960464,0.0,0.0,91.6969985961914,0.0,0.0,0.0,0.0,56.0203437805176,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.69867038726807,0.0,0.0,3.27005553245544,1.0,0.0,0.0,0.0,0.40824830532074,0.0,2.53607535362244,0.0,3.0,0.0,0.0,1.13502776622772,0.0,0.0,1.0,0.0,0.61237245798111,24.0,0.0,0.0,0.0,0.40824830532074,0.0,0.16666667163372,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,3.27932834625244,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.238225370645523,0.0,0.0,9.0,0.0,-0.0544596798717976,0.0,0.0,0.0,4.0,3.92000007629395,0.0,0.0673163533210754,2.0,2.0,0.0,-0.313291847705841,2.12132024765015,0.0,0.181322500109673,0.0,1.0,2.62132024765015,0.0,0.0,0.0,8.15077590942383,0.0,0.0,4.82412958145142,0.0,3.20495796203613,0.0,0.0,0.70710676908493,0.0,0.0,0.125,0.0,3.6167619228363,252.039993286133,0.0,0.0,0.0,0.0,0.0,1.89259576797485,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,88.0,0.0,0.0,0.0,0.0,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.924266219139099,0.0,0.0,0.0,0.0,0.0,0.0,97.0651168823242,0.0,0.0,0.0,19.9695358276367,0.0,0.0,602.619079589844,21.9695358276367,0.0,0.0,0.0,0.0,0.0,622.653137207031,0.0,1.0,47.9086036682129,40.4599990844727,749.134826660156,81.4804611206055,0.5,0.0,0.0,653.450317382812,0.0,2.0,0.0,0.0,225.708770751953,12.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,7.3284273147583,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.70710676908493,0.0,2.91421365737915,4.0,4.0,0.125,0.0,3.0,0.0,0.0,0.0,0.0,1.5,36.0,0.0,0.0,0.0,0.0,0.0,2.5574369430542,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0173531658947468,0.0,0.0,4.0,0.0,-0.0043382914736867,0.0,0.0,0.0,0.0,3.0,0.0,-0.00867658294737339,0.0,4.0,2.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.26778674125671,0.0,0.0,1.38389337062836,0.0,0.566946685314178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.321428567171097,3.01999998092651,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.566563844680786,0.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,6.90347480773926,0.0,0.0,120.742179870605,5.90347480773926,0.0,0.0,0.0,0.0,0.0,95.7451095581055,0.0,0.0,8.71275329589844,0.0,58.8698501586914,0.0,0.333333343267441,0.0,0.0,23.4958324432373,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.41421365737915,0.0,2.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,1.37565720081329,0.0,0.0,0.0,0.0,1.51420867443085,1.62865054607391,2.19868588447571,0.0,0.0,0.0,0.730296730995178,0.0,0.671149611473083,0.0,0.0,20.3136005401611,0.0,-0.316678464412689,0.0,0.0,0.0,0.0,8.13148307800293,0.0,0.0776693597435951,1.0,5.25,0.0,0.0330509319901466,5.11621618270874,0.0,-0.3865966796875,0.0,1.0,6.55718564987183,6.48384094238281,9.29257202148438,0.0,12.2593088150024,0.0,0.0,6.53469562530518,1.50699305534363,4.89344024658203,0.0,0.0,0.727733850479126,0.0,0.0,0.0134987309575081,0.0,3.17750811576843,472.100006103516,0.0,0.0,6.0,0.116858467459679,0.0,2.01516962051392,0.0,0.0,0.0481125228106976,0.00449957698583603,1.30798602104187,0.0,0.0817336365580559,465.0,2.0,0.613401293754578,0.0,3.0,0.0,0.0,0.331163734197617,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1421.0,0.136082768440247,0.0,0.0,0.0,5.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.83555680513382,0.276854544878006,0.0,0.0,0.0,0.0,0.0,40.4512176513672,0.0,0.0,0.0,31.2985782623291,0.0,0.0,1216.50219726562,51.6930084228516,1.0,0.0,6.0,0.0,0.0,1424.49877929688,0.0,1.0,52.8098297119141,80.6699981689453,1982.07556152344,49.9362373352051,0.5,0.0,0.0,2007.41613769531,0.0,0.0,0.0,0.0,1684.88427734375,38.0,0.0,0.0,0.0,4.52188587188721,0.0,0.0,1.0,18.0685501098633,0.0,0.0,11.0912427902222,14.4383792877197,0.0,0.0,1.0,3.05568814277649,0.0,11.3438882827759,1.46579539775848,1.0,0.288675129413605,0.0,7.9840874671936,1.0,0.878584921360016,1.0,0.0,6.15186405181885,124.0,0.0,0.144337564706802,0.0,5.14406204223633,0.0,1.24337410926819,0.0,0.0,3.12564563751221,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.65978360176086,0.0,0.0,0.0,0.0,4.78164720535278,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.189304560422897,0.0,0.0,10.0833330154419,0.0,-3.46944695195361e-18,0.0,0.0,0.0,0.0,3.3950617313385,0.0,-0.0946522802114487,0.0,1.5625,0.0,-0.0473261401057243,3.64273452758789,0.0,3.46944695195361e-18,0.0,0.25,4.97606754302979,9.12546539306641,7.01965713500977,0.0,9.80336093902588,0.0,0.0,4.90168046951294,0.0,4.15168046951294,0.0,0.0,0.85042005777359,0.0,0.0,0.0,0.0,4.0044116973877,12.0600004196167,0.0,0.0,6.0,0.482142865657806,0.0,2.00220584869385,0.0,0.0,0.015625,0.0,1.00110292434692,0.0,0.106302507221699,102.0,0.0,0.45367643237114,0.0,0.0,0.0,0.0,0.120535716414452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,174.0,0.0370370373129845,0.0,0.0,0.0,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.374626159667969,0.222222223877907,0.0,0.0,0.0,0.0,0.0,58.2765197753906,0.0,0.0,0.0,23.7104244232178,0.0,0.0,1112.02917480469,41.4208488464355,0.0,0.0,0.0,0.0,0.0,1287.06384277344,0.0,0.0,90.6973724365234,0.0,1797.39135742188,69.986946105957,0.200000002980232,0.0,0.0,1744.31628417969,0.0,0.0,0.0,0.0,845.620544433594,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,5.46410179138184,0.0,0.0,0.0,0.0,1.15470051765442,0.0,5.154700756073,0.0,0.0,0.0,0.0,4.97606754302979,6.0,0.666666686534882,0.0,0.0,2.87293410301208,60.0,0.0,0.0,0.0,1.65868926048279,0.0,2.77899146080017,0.0,0.0,0.829344630241394,0.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.11297369003296,0.0,0.0,0.0,0.0,3.9619312286377,0.0,0.34362655878067,0.0,0.0,1.0,0.0,0.0,0.315867394208908,0.0,0.0,11.0769233703613,0.0,-0.0824853256344795,0.0,0.0,0.0,0.0,4.02216053009033,0.0,-0.122935317456722,0.0,1.77514791488647,0.0,-0.00238782679662108,3.48826050758362,0.0,0.0232048593461514,0.0,0.5,5.19171476364136,9.12546539306641,7.23896408081055,0.0,10.0777149200439,0.0,0.0,4.947105884552,0.0,3.99298191070557,0.0,0.0,0.759714424610138,0.0,0.0,0.0,0.0,3.61572241783142,100.059997558594,0.0,0.0,6.0,0.379292339086533,0.0,2.03931617736816,0.0,0.0,0.015625,0.0,1.01965808868408,0.0,0.0949643030762672,117.0,0.0,0.462954044342041,0.0,0.0,0.0,0.0,0.136512726545334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,220.0,0.0370370373129845,0.0,0.0,0.0,4.70043992996216,0.0,0.0,0.0,1.78549027442932,0.0,0.0,6.0,0.70567911863327,0.211374327540398,0.0,0.0,0.0,0.0,0.0,52.3382377624512,0.0,0.0,0.0,23.4228706359863,0.0,0.0,1081.01147460938,39.1815567016602,0.0,0.0,0.0,0.0,0.0,1252.58203125,0.0,0.0,79.8965454101562,9.22999954223633,1754.67395019531,66.7092361450195,0.333333343267441,0.0,0.0,1777.88549804688,0.0,0.0,0.0,0.0,1010.91735839844,23.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.1712083816528,0.0,0.0,6.00210618972778,0.0,0.0,0.0,0.0,1.09833323955536,0.0,5.36768674850464,0.0,0.0,0.0,0.0,5.13947534561157,5.0,0.601579308509827,1.0,0.0,3.43868207931519,64.0,0.0,0.0,0.0,1.98532402515411,0.0,2.32791471481323,0.0,0.0,1.01792728900909,0.0
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.80254328250885,0.0,0.0,0.0,0.0,0.765779078006744,3.90926790237427,0.487589716911316,0.0,0.0,1.0,0.0,0.0,0.748675048351288,0.0,0.0,18.0,0.0,-0.212614670395851,0.0,0.0,0.0,1.0,8.99173545837402,0.0,-0.118912316858768,5.0,5.68047332763672,0.0,-0.0366232059895992,3.51761436462402,0.0,-0.0994823426008224,0.0,1.0,4.11831283569336,4.83240985870361,4.85045528411865,0.0,9.48806381225586,0.0,0.0,4.82691526412964,0.0,3.39213800430298,0.0,0.0,0.508329510688782,0.0,0.0,0.0,0.0,2.09698867797852,718.099975585938,0.0,0.0,0.0,0.0916609987616539,0.0,0.978321194648743,0.0,0.0,0.0,0.0,0.486869305372238,0.0,0.0,251.0,0.0,0.21563608944416,0.0,2.0,0.0,0.0,0.0790456384420395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,645.0,0.0,0.31622776389122,0.0,0.0,5.16992521286011,0.0,0.0,0.0,1.13216090202332,0.0,0.0,0.0,0.917738795280457,0.0,0.0,0.0,0.0,4.0,0.0,24.5012474060059,0.0,0.0,0.0,20.5707473754883,0.0,0.0,746.938659667969,27.3418636322021,1.0,0.0,0.0,0.0,0.0,820.116760253906,0.0,0.0,34.495361328125,163.25,1026.7890625,30.858377456665,0.5,0.333333343267441,0.0,1072.81555175781,1.41421353816986,0.0,0.0,0.0,922.999877929688,26.0,0.0,2.0,0.0,0.200000002980232,0.0,0.0,0.0,14.2925291061401,0.0,0.0,8.38264656066895,3.96671056747437,0.0,0.0,1.0,1.25867366790771,1.0,6.87061214447021,0.0,1.0,0.0,0.0,5.92870044708252,0.0,0.510085582733154,0.0,0.0,3.18461728096008,78.0,1.0,0.0,0.0,1.81755936145782,0.0,0.906187057495117,0.0,4.0,1.01757073402405,0.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,1.04772436618805,0.0,0.0,4.0,0.0,1.22619199752808,0.0,1.9376163482666,0.0,0.0,0.0,0.0,0.0,0.132152855396271,0.0,0.0,9.2421875,0.0,-0.0544534772634506,0.0,0.0,0.0,0.0,3.53875231742859,0.0,-0.00991464219987392,0.0,1.546875,0.0,0.00154885556548834,2.1363730430603,0.0,-0.0235678181052208,0.0,0.75,3.67258810997009,5.29611921310425,5.36710071563721,0.0,7.52705049514771,0.0,0.0,4.51230764389038,0.0,3.35381817817688,0.0,0.0,0.358413755893707,0.0,0.0,0.0,0.0,2.40076661109924,443.019989013672,0.0,0.0255155190825462,1.0,0.0548540242016315,0.0,1.74369370937347,0.0,0.0,0.110759600996971,0.0,1.21795058250427,0.0,0.144879311323166,166.0,2.0,0.632470607757568,0.0,0.0,0.0,0.0,0.369414508342743,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,272.0,0.37359693646431,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.828230440616608,0.648104131221771,0.0,0.0,0.0,0.0,0.0,15.1344566345215,0.0,0.0,0.0,16.8303699493408,0.0,0.0,896.334106445312,24.660737991333,0.0,0.0,7.0,0.0,0.0,1072.50122070312,0.0,0.0,22.660737991333,39.1599998474121,1547.80065917969,15.9965543746948,0.428571432828903,0.0,0.0,1362.1806640625,0.0,0.0,0.0,0.0,921.849243164062,21.0,0.0,0.0,0.0,7.17539262771606,0.0,0.0,0.0,9.54360580444336,0.0,0.0,6.84333658218384,14.3335838317871,0.0,1.0,0.0,0.894173979759216,0.0,6.28625202178955,0.0,0.0,0.0,0.0,5.43360376358032,0.0,0.191638320684433,0.0,0.0,4.78612565994263,78.0,0.0,0.0,0.0,4.15251350402832,0.0,0.733114063739777,0.0,0.0,2.7225456237793,1.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.304558366537094,0.0,0.0,0.0,0.0,0.280080646276474,0.0,0.870790839195251,0.0,0.0,0.0,0.0,0.0,0.0307658463716507,0.0,0.0,10.5155553817749,0.0,2.0498780941125e-05,0.0,0.0,0.0,0.0,5.77777767181396,0.0,-0.0190107207745314,0.0,3.59183669090271,0.0,-0.00110895384568721,0.866025388240814,0.0,0.00349704502150416,0.0,0.800000011920929,1.18728744983673,0.333333343267441,1.33742988109589,0.0,7.77350282669067,0.0,0.0,4.57136726379395,0.0,2.98205089569092,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,1.89875328540802,547.02001953125,0.0,0.0,2.0,0.0,0.0,1.18730998039246,0.0,0.0,0.0641500279307365,0.0,0.758903026580811,0.0,0.0320750139653683,212.0,0.0,0.264043152332306,0.0,0.0,0.0,0.0,0.143186122179031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,343.0,0.20412415266037,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.343169569969177,0.144337564706802,0.0,0.0,0.0,0.0,0.0,14.7199764251709,0.0,0.0,0.0,15.6923589706421,0.0,0.0,777.114624023438,18.9971122741699,0.0,0.0,10.0,0.0,0.0,848.119384765625,0.0,0.0,16.3294811248779,24.0599994659424,1019.50439453125,10.9971113204956,0.444444447755814,1.0,0.0,855.850769042969,0.0,0.0,0.0,2.0,586.114501953125,15.0,0.0,0.0,0.0,12.7378730773926,0.0,0.0,0.0,9.63998222351074,0.0,0.0,6.94948959350586,7.16293048858643,0.0,0.0,0.0,0.40824830532074,0.0,5.58542203903198,0.0,0.0,0.0,0.0,4.43265295028687,0.0,0.0,0.0,0.0,3.42303419113159,66.0,0.0,0.0,0.0,2.70790815353394,0.0,0.27578341960907,0.0,0.0,1.28445708751678,0.0
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,14.6585521697998,0.0,0.0,0.0,0.0,22.8885707855225,1.62865054607391,1.31312894821167,0.0,0.0,0.0,0.0,0.0,0.657990097999573,0.0,0.0,15.3900003433228,0.0,-0.121664300560951,0.0,0.0,0.0,0.0,4.01388883590698,0.0,0.114036560058594,2.0,1.36979782581329,0.0,-0.171507894992828,9.0721492767334,0.0,-0.719654262065887,0.0,0.5,16.669075012207,7.18623638153076,29.0289497375488,0.0,13.168984413147,0.0,0.0,6.99517583847046,9.59415340423584,7.53335857391357,0.0,0.0,2.56434440612793,0.0,0.0,0.324377715587616,0.0,7.72673320770264,234.100006103516,0.0,0.0729166641831398,0.0,2.61752843856812,0.0,5.53736019134521,0.0,0.0,0.54183828830719,1.0214809179306,3.75348925590515,0.0,1.89923989772797,188.0,0.0,2.00239324569702,0.0,2.0,4.0,0.0,0.71689248085022,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,540.0,0.588782012462616,0.0,0.0,0.0,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.737203598022461,2.0444324016571,0.0,0.0,0.0,1.0,0.0,68.374397277832,2.38110160827637,0.0,0.0,33.0387916564941,0.0,0.0,2100.45629882812,73.9143829345703,4.0,0.0,0.0,0.0,0.0,2755.24291992188,0.0,3.0,145.584228515625,74.5999984741211,4812.90283203125,129.548065185547,0.333333343267441,0.0,0.0,4915.38671875,0.0,0.0,0.0,0.0,2932.30615234375,46.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.9641017913818,0.0,0.0,8.45213508605957,0.0,0.0,0.0,2.0,3.01980042457581,0.0,9.30733489990234,0.0,0.0,0.291666656732559,0.0,8.54344654083252,6.0,2.50982856750488,0.0,0.0,7.15808343887329,112.0,0.0,0.857122421264648,0.0,5.76642847061157,0.0,8.7282886505127,0.0,2.0,3.09830212593079,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0340206921100616,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.249892115592957,0.0,0.0,6.0,0.0,-0.149724051356316,0.0,1.0,0.0,0.0,3.20000004768372,0.0,0.0409824810922146,0.0,5.33333349227905,0.0,-0.0115832202136517,0.288675129413605,0.0,-0.00462126126512885,0.0,1.0,0.288675129413605,0.0,0.0,0.0,3.60095357894897,0.0,0.0,1.55219888687134,0.0,0.776099443435669,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.249296993017197,91.0199966430664,0.0,0.0,0.0,0.0,0.0,0.117354027926922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,0.0,1.15470051765442,0.0,0.0,3.58496260643005,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.983563959598541,0.0,0.0,0.0,0.0,0.0,0.0,7.54893827438354,0.0,0.0,0.0,5.99627590179443,0.0,0.0,146.111511230469,6.77074480056763,1.0,0.0,0.0,0.0,0.0,129.773406982422,0.0,0.0,3.33209204673767,26.2999992370605,118.43172454834,2.33209204673767,0.5,0.0,0.0,70.2119369506836,0.0,0.0,0.0,0.0,38.9798126220703,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,2.77005553245544,0.5,0.0,0.0,3.0,0.40824830532074,0.0,2.18252205848694,0.0,1.0,0.0,0.0,0.866025388240814,0.0,0.0,1.0,0.0,0.577350258827209,20.0,1.0,0.0,0.0,0.0,0.0,0.0481125228106976,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,1.48014712333679,0.0,0.0,0.0,0.0,1.45091581344604,0.5,1.05802440643311,0.0,0.0,2.0,0.0,0.0,0.347420930862427,0.0,0.0,15.3900003433228,0.0,-0.224305689334869,0.0,0.0,0.0,0.0,6.18549346923828,0.0,0.152023047208786,0.0,4.23140478134155,0.0,-0.183246836066246,3.43296551704407,0.0,0.144401669502258,0.0,1.0,5.32456398010254,2.60639142990112,6.08337831497192,0.0,11.0421352386475,0.0,0.0,6.40692186355591,0.0,5.09433889389038,0.0,1.0,0.870458662509918,0.0,0.0,0.0361295826733112,0.0,3.15368890762329,814.070007324219,0.0,0.0,5.0,0.0830857455730438,0.0,2.12812280654907,0.0,0.412740916013718,0.0422115363180637,0.0120431939139962,1.27753162384033,0.0,0.0762082859873772,306.0,0.0,0.815415441989899,0.0,2.0,0.0,0.0,0.335400491952896,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,722.0,0.151374712586403,1.73987793922424,0.0,0.0,5.24792766571045,0.0,0.0,0.0,2.90183520317078,0.0,0.0,9.0,0.508491396903992,0.309195280075073,0.0,0.0,0.0,0.0,0.0,28.1166439056396,0.0,0.0,0.0,29.893159866333,0.0,0.0,1372.60510253906,38.7982025146484,0.0,0.0,5.0,0.0,0.0,1568.55883789062,0.0,0.0,37.8885307312012,106.349998474121,2181.29443359375,34.2134399414062,0.5,1.5,0.0,2038.53979492188,0.0,0.0,0.0,1.0,1713.87609863281,27.0,0.0,0.0,0.0,3.12415194511414,0.0,0.0,0.0,14.0436058044434,2.0,0.0,8.86501026153564,7.8993673324585,0.0,0.0,0.0,2.26496386528015,0.0,8.93297672271729,0.0,2.0,0.20412415266037,0.0,6.21194410324097,0.0,0.348461717367172,0.0,0.0,5.23253726959229,98.0,0.0,0.102062076330185,0.0,3.46826529502869,0.0,1.23224484920502,0.0,0.0,2.79305267333984,1.0
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,1.49037802219391,0.0,0.0,0.0,0.0,1.90745329856873,0.200000002980232,2.21820974349976,0.0,0.0,0.0,0.0,0.0,0.264831691980362,0.0,0.0,12.055401802063,0.0,-0.0788714662194252,0.0,0.0,0.0,0.0,4.59183692932129,0.0,-0.00414506532251835,0.0,1.96000003814697,0.0,0.00671388627961278,3.28457951545715,0.0,-0.147704586386681,0.0,1.0,5.63991785049438,10.4148330688477,9.08463096618652,0.0,8.93529891967773,0.0,0.0,5.26230764389038,0.0,4.00885343551636,0.0,0.0,0.486962258815765,0.0,0.0,0.0,0.0,2.94919228553772,512.030029296875,0.0,0.0,5.0,0.100592233240604,0.0,2.11701822280884,0.0,0.0,0.0674590393900871,0.0,1.51151514053345,0.0,0.114565081894398,224.0,4.0,0.826553225517273,0.0,2.0,0.0,0.0,0.472833603620529,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,452.0,0.188411757349968,0.0,0.0,0.0,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.814218044281006,0.421664476394653,0.0,0.0,0.0,0.0,0.0,18.9089260101318,0.0,0.0,0.0,19.8303699493408,0.0,0.0,1161.82775878906,29.660737991333,2.0,0.0,7.0,0.0,0.0,1406.08703613281,0.0,0.0,33.9891052246094,60.1599998474121,2061.103515625,29.6532897949219,0.5,0.0,0.0,2140.14892578125,0.0,0.0,0.0,0.0,1607.01538085938,31.0,0.0,0.0,0.0,6.63059282302856,0.0,0.0,0.0,11.9911994934082,0.0,0.0,8.18154048919678,17.832727432251,0.0,0.0,0.0,1.21790635585785,0.0,7.57633304595947,0.0,0.0,0.0,0.0,6.79351997375488,0.0,0.425380796194077,0.0,0.0,5.83452558517456,94.0,0.0,0.0,0.0,5.05256223678589,0.0,1.05785858631134,0.0,0.0,3.33814358711243,1.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.148442402482033,0.0,0.0,0.0,0.0,0.0608580633997917,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0608960129320621,0.0,0.0,8.0,0.0,-0.0370728150010109,0.0,2.0,0.0,2.0,5.14285707473755,0.0,0.00703534949570894,0.0,5.0,0.0,3.09154274873435e-05,0.40824830532074,0.0,-0.000503299583215266,0.0,1.0,0.55258584022522,0.0,0.288675129413605,0.0,5.00769138336182,0.0,0.0,2.52364754676819,0.0,1.53125381469727,0.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0,0.727216303348541,305.019989013672,0.0,0.0,0.0,0.0,0.0,0.40618097782135,0.0,0.0,0.0,0.0,0.105409257113934,1.0,0.0,61.0,0.0,0.0372678004205227,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,75.0,0.0,3.18108296394348,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.719256699085236,0.0,0.0,0.0,0.0,0.0,0.0,8.7199764251709,0.0,0.0,0.0,7.69235849380493,0.0,0.0,345.898284912109,7.66474103927612,0.0,0.0,0.0,0.0,0.0,328.680236816406,0.0,0.0,6.66474103927612,29.2600002288818,321.072082519531,5.33237028121948,0.5,0.0,0.0,254.176940917969,0.0,0.0,0.0,0.0,179.655151367188,6.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,6.40577745437622,0.0,0.0,3.80806040763855,0.0,0.0,0.0,2.0,0.288675129413605,1.0,2.68252205848694,0.0,2.0,0.0,0.0,1.56294882297516,0.0,0.0,0.0,0.0,1.12993609905243,28.0,2.0,0.0,0.0,0.288675129413605,0.0,0.149071201682091,0.0,0.0,0.144337564706802,1.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,1.24023616313934,0.0,0.0,0.0,0.0,1.33216655254364,0.0,2.03851056098938,0.0,0.0,1.0,0.0,0.0,0.212785378098488,0.0,0.0,12.055401802063,0.0,-0.186243087053299,0.0,0.0,0.0,0.0,4.93827152252197,0.0,0.120791390538216,0.0,2.29072308540344,0.0,-0.0433683693408966,2.91859745979309,0.0,0.0065618297085166,0.0,0.800000011920929,4.43170309066772,4.20685720443726,6.00079965591431,0.0,9.43587875366211,0.0,0.0,5.40294170379639,0.0,3.99037456512451,0.0,0.0,0.454823195934296,0.0,0.0,0.0,0.0,2.90826559066772,689.039978027344,0.0,0.0279508493840694,4.0,0.102437242865562,0.0,1.91006326675415,0.0,0.70710676908493,0.121272623538971,0.0,1.25660073757172,0.5,0.122438780963421,260.0,2.0,0.641829133033752,0.0,0.0,0.0,0.0,0.386049062013626,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,504.0,0.438349395990372,1.2141900062561,0.0,0.0,5.08746290206909,0.0,0.0,0.0,1.67081260681152,0.0,0.0,7.0,0.92533951997757,0.597037613391876,0.0,0.0,0.0,0.0,0.0,18.4399528503418,0.0,0.0,0.0,20.3294811248779,0.0,0.0,1137.26000976562,29.2708778381348,1.0,0.0,7.0,0.0,0.0,1344.49487304688,1.0,0.0,28.0218410491943,,1904.68029785156,20.5232849121094,0.444444447755814,0.5,0.0,1751.86865234375,0.816496610641479,0.0,0.0,1.0,1277.12622070312,26.0,0.0,0.0,0.0,8.56995296478271,0.0,0.0,0.0,11.8280630111694,1.0,0.0,8.25401973724365,11.1945810317993,0.0,0.0,2.0,1.06423509120941,1.0,7.46725940704346,0.0,0.0,0.0,0.0,6.65260791778564,0.0,0.366024911403656,0.0,0.0,5.38661098480225,92.0,0.0,0.0,0.0,4.36996603012085,0.0,1.01941025257111,0.0,0.0,2.74220037460327,0.0
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.263820767402649,0.0,0.0,0.0,0.0,0.180461868643761,0.550321221351624,0.619699478149414,0.0,0.0,0.0,0.793700516223907,0.0,0.42872342467308,0.0,0.0,12.0714282989502,0.0,-0.199100345373154,0.0,0.0,0.0,0.0,5.77777767181396,0.0,-0.135763257741928,1.0,4.3878116607666,0.0,0.24694661796093,1.7140154838562,0.0,-0.077753022313118,0.0,0.800000011920929,1.81269025802612,0.825481832027435,1.80959224700928,0.0,6.79843664169312,0.0,0.0,3.40177464485168,0.0,2.15172076225281,0.0,0.0,0.213915511965752,0.0,0.0,0.0,0.0,1.15478324890137,218.080001831055,0.0,0.0340206921100616,2.0,0.00878410506993532,0.0,0.666757762432098,0.0,0.816496610641479,0.0348563715815544,0.0,0.310281664133072,0.125,0.0299908090382814,194.0,0.0,0.150962010025978,0.0,2.0,0.0,0.0,0.0548231154680252,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,356.0,0.151374712586403,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.243120849132538,0.0,0.0,0.0,3.0,0.0,18.5378284454346,0.0,0.0,0.0,17.1279373168945,0.0,0.0,505.751129150391,23.1200561523438,1.0,0.0,2.0,0.0,0.0,551.054260253906,1.0,0.0,18.344783782959,127.430000305176,680.2373046875,15.0448522567749,0.444444447755814,1.0,0.0,504.855743408203,0.365148365497589,0.0,0.0,1.0,423.690490722656,14.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,1.0,10.5520420074463,0.0,0.0,6.59222412109375,4.14186000823975,0.0,1.0,1.0,1.11237239837646,0.0,6.00792503356934,0.0,1.0,0.0,0.0,3.91844439506531,0.0,0.16666667163372,0.0,0.0,2.79609513282776,64.0,1.0,0.0,0.0,1.77061343193054,0.0,0.265279024839401,0.0,0.0,1.31662976741791,0.0
-InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,1.31477117538452,0.0,0.0,0.0,0.0,1.40191173553467,0.25,1.78929078578949,0.0,0.0,2.0,0.40824830532074,0.0,0.378305703401566,0.0,0.0,19.3263893127441,0.0,-0.132344529032707,0.0,0.0,0.0,6.0,10.0957336425781,0.0,-0.0167241096496582,1.0,5.78566741943359,0.0,-0.104807734489441,2.8916974067688,0.0,0.123658530414104,0.0,0.857142865657806,4.59914064407349,5.16923522949219,5.54271078109741,0.0,13.7384014129639,0.0,0.0,8.12747287750244,0.0,5.68011045455933,0.0,0.0,0.479508548974991,0.0,0.0,0.0,0.0,3.81906700134277,1994.06994628906,0.0,0.0360843911767006,4.0,0.0861977785825729,0.0,2.58819675445557,0.0,0.0,0.0463488511741161,0.0,1.58435046672821,0.0,0.0610123760998249,494.0,2.0,0.916159510612488,0.0,1.0,0.0,0.0,0.534826934337616,0.0,0.0,0.142857149243355,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,1397.0,0.157617628574371,3.04984903335571,0.0,0.0,5.52356195449829,0.0,0.0,0.0,2.96895217895508,0.0,0.0,5.0,0.781906187534332,0.238366767764091,0.0,0.0,0.0,5.0,0.0,26.7633590698242,0.0,0.0,0.0,26.740701675415,0.0,0.0,1329.02124023438,35.0693473815918,1.0,0.0,2.0,0.0,0.0,1489.8603515625,0.0,0.0,34.9856605529785,98.0899963378906,1931.37084960938,34.8704147338867,0.461538463830948,4.24264049530029,0.0,1899.12512207031,0.0,0.0,0.0,4.0,1682.35339355469,31.0,0.0,0.0,0.0,8.09552574157715,0.0,0.0,0.0,16.6564903259277,0.0,0.0,11.1302289962769,13.511736869812,0.0,0.0,0.0,1.16873979568481,0.0,9.34544086456299,0.0,4.0,0.0,0.0,7.46732759475708,0.0,0.361258983612061,1.0,0.0,6.07645511627197,110.0,0.0,0.0,0.0,3.96109127998352,0.0,1.00370490550995,0.0,1.0,2.70529532432556,0.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.425282508134842,0.0,0.0,0.0,0.0,0.129099443554878,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.196090131998062,0.0,0.0,5.14285707473755,0.0,-0.123544447124004,0.0,0.0,0.0,3.0,1.85185182094574,0.0,0.071790374815464,0.0,0.959999978542328,0.0,-0.0462909899652004,1.13807117938995,0.0,0.0,0.0,0.5,1.04044008255005,0.0,0.471404522657394,0.0,4.47678232192993,0.0,0.0,2.5447256565094,0.0,1.9188472032547,0.0,0.0,0.22266361117363,0.0,0.0,0.0,0.0,1.30992031097412,214.020004272461,0.0,0.079056940972805,0.0,0.0456435456871986,0.0,0.783014297485352,0.0,0.0,0.111331805586815,0.0,0.22266361117363,0.0,0.0322748608887196,36.0,0.0,0.0322748608887196,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,40.0,0.235702261328697,1.14471423625946,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.606454730033875,0.117851130664349,0.0,0.0,0.0,2.0,0.0,8.13445663452148,0.0,0.0,0.0,7.83064794540405,0.0,0.0,277.166259765625,10.2179288864136,1.0,0.0,0.0,0.0,0.0,296.414367675781,0.0,0.0,5.99627590179443,20.3099994659424,360.997680664062,0.0,0.333333343267441,0.0,0.0,152.97575378418,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,5.27602100372314,0.0,0.0,3.30453038215637,1.88988161087036,0.0,0.0,1.0,0.471404522657394,1.0,2.88547134399414,0.0,1.0,0.0,0.0,2.29033637046814,0.0,0.16666667163372,0.0,0.0,1.33083724975586,32.0,0.0,0.0,0.0,0.471404522657394,0.0,0.443993330001831,0.0,0.0,0.117851130664349,0.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0831336602568626,0.0,0.0,0.0,0.0,0.0742212012410164,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.191603481769562,0.0,0.0,8.0,0.0,-0.126739531755447,0.0,0.0,0.0,3.0,5.14285707473755,0.0,0.0497457943856716,0.0,5.0,0.0,-0.0135311232879758,0.492799282073975,0.0,-0.00485982652753592,0.0,1.0,0.348461717367172,0.0,0.288675129413605,0.0,5.13148260116577,0.0,0.0,2.77543449401855,0.0,1.69678902626038,0.0,0.0,0.105409257113934,0.0,0.0,0.0,0.0,0.905259847640991,305.029998779297,0.0,0.0,0.0,0.0,0.0,0.3933926820755,0.0,0.0,0.0,0.0,0.219841986894608,1.0,0.0,63.0,0.0,0.0372678004205227,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,76.0,0.0,1.70914804935455,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.812377035617828,0.0,0.0,0.0,0.0,2.0,0.0,9.49444484710693,0.0,0.0,0.0,8.02445030212402,0.0,0.0,286.040374755859,8.05202198028564,0.0,0.0,0.0,0.0,0.0,272.270477294922,0.0,0.0,7.21792840957642,46.3300018310547,260.468963623047,4.66446256637573,0.5,0.0,0.0,200.39958190918,0.0,0.0,0.0,0.0,129.017608642578,6.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,6.40577745437622,0.0,0.0,3.80806040763855,0.0,0.0,0.0,0.0,0.288675129413605,1.0,2.65564846992493,0.0,2.0,0.0,0.0,1.74740028381348,0.0,0.0,0.0,0.0,0.75670999288559,28.0,1.0,0.0,0.0,0.492799282073975,0.0,0.117568746209145,0.0,0.0,0.144337564706802,1.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0340206921100616,0.0,0.0,0.0,0.0,0.0196418557316065,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.36095342040062,0.0,0.0,6.125,0.0,-0.178508445620537,0.0,1.0,0.0,3.0,3.11111116409302,0.0,-0.0636957585811615,0.0,2.8125,0.0,0.0914844796061516,0.144337564706802,0.0,-0.0287741497159004,0.0,1.0,0.102062076330185,0.0,0.0721687823534012,0.0,4.7996244430542,0.0,0.0,2.7347207069397,0.0,1.78147447109222,0.16666667163372,0.0,0.117851130664349,0.0,0.117851130664349,0.0,0.0,0.775148153305054,268.019989013672,0.0,0.0,0.0,0.0,0.0,0.379045605659485,0.0,0.0,0.0340206921100616,0.0,0.192044198513031,0.0,0.0196418557316065,77.0,0.0,0.0929462537169456,0.288675129413605,0.0,0.0,0.333333343267441,0.0277777779847383,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.0,0.102062076330185,1.51967132091522,0.0,0.0,4.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.861860692501068,0.0721687823534012,0.0,0.0,0.0,1.0,0.0,9.54893779754639,0.0,0.0,0.0,9.32836818695068,0.0,0.0,254.081558227539,6.99627590179443,0.0,0.0,0.0,0.0,0.0,257.795196533203,0.0,0.0,6.43865299224854,21.7600002288818,199.315338134766,4.33209180831909,0.5,0.0,0.0,160.443862915039,0.0,0.0,0.0,0.0,125.976776123047,5.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,5.81999111175537,0.0,0.0,3.9318516254425,2.14913988113403,0.0,0.0,1.0,0.20412415266037,0.0,2.93915748596191,0.0,3.0,0.0,0.0,1.62417411804199,0.0,0.0,2.0,0.0,0.971687853336334,34.0,1.0,0.0,0.0,0.55258584022522,0.0,0.0481125228106976,0.0,1.0,0.348461717367172,0.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0589993596076965,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,1.0,0.0,0.289228469133377,0.0,0.0,6.0,0.0,-0.182756021618843,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0821986496448517,0.0,5.33333349227905,0.0,-0.0440568700432777,1.06066012382507,0.0,0.0,0.0,0.5,0.353553384542465,0.0,0.0,0.0,4.0918550491333,0.0,0.0,2.33734679222107,0.0,1.84953963756561,0.0,1.0,0.49255433678627,0.0,0.0,0.0589993596076965,0.0,0.643032848834991,91.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.557398498058319,0.0,0.0,0.0,0.0,0.0,0.0,14.4511604309082,0.0,0.0,0.0,14.6710758209229,0.0,0.0,250.134811401367,11.9894685745239,0.0,0.0,0.0,0.0,0.0,230.853897094727,0.0,0.0,3.66418385505676,51.75,284.343719482422,0.0,0.333333343267441,0.0,0.0,97.6103134155273,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,2.56066012382507,0.0,0.0,0.0,0.0,1.56066012382507,0.0,2.91421365737915,0.0,0.0,0.353553384542465,0.0,1.06066012382507,0.0,0.0,1.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.348036020994186,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,1.59889698028564,0.0,0.0,0.0,0.0,1.89863610267639,0.0,1.97690010070801,0.0,0.0,0.0,0.0,0.0,0.129421651363373,0.0,0.0,9.2421875,0.0,-0.0832652896642685,0.0,0.0,0.0,2.0,3.53875231742859,0.0,0.049969632178545,0.0,1.546875,0.0,-0.0392311438918114,2.13240456581116,0.0,0.0127981444820762,0.0,0.75,3.73455214500427,5.14592981338501,5.21580028533936,0.0,7.87831497192383,0.0,0.0,5.03851079940796,0.0,3.97731804847717,0.0,0.0,0.445074915885925,0.0,0.0,0.0,0.0,3.10871005058289,659.030029296875,0.0,0.0416666679084301,2.0,0.0875397324562073,0.0,2.41802954673767,0.0,0.70710676908493,0.167853087186813,0.0,1.74041140079498,0.0,0.238151401281357,171.0,1.0,0.988661289215088,0.0,0.0,1.0,0.0,0.598066389560699,0.0,0.0,0.0,0.0,0.0,0.0785674229264259,0.0,0.0,0.0,0.0,274.0,0.37359693646431,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.710788547992706,0.648104131221771,0.0,0.0,0.0,2.0,0.0,15.079963684082,0.0,0.0,0.0,16.8309268951416,0.0,0.0,973.016479492188,24.7170867919922,1.0,0.0,4.0,0.0,0.0,1168.96118164062,1.0,0.0,22.4956665039062,48.7700004577637,1693.48645019531,16.1909141540527,0.428571432828903,0.5,0.0,1480.2890625,0.0,0.0,0.0,2.0,983.823120117188,21.0,0.0,0.0,0.0,5.75777912139893,0.0,0.0,0.0,9.54360580444336,0.0,0.0,6.84333658218384,11.6125192642212,0.0,0.0,1.0,0.894173979759216,0.0,6.28625202178955,0.0,1.0,0.0,0.0,5.42673015594482,0.0,0.191638320684433,0.0,0.0,4.83833599090576,78.0,0.0,0.0,0.0,4.03695344924927,0.0,1.03720450401306,0.0,2.0,2.77318382263184,0.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.517322719097137,0.0,,0.0,,0.391456961631775,0.0,0.560395419597626,,,0.0,0.0,,0.145050957798958,,,5.76000022888184,0.0,-0.0684775412082672,0.0,0.0,,2.0,2.31952667236328,,-0.00928083527833223,,0.996539771556854,0.0,0.00477154599502683,0.942809045314789,,0.000461352872662246,,0.333333343267441,1.5,1.0,1.41421353816986,0.0,5.13186311721802,,,3.17370295524597,0.0,2.20618438720703,0.0,,0.160987630486488,,0.0,0.0,,1.6015739440918,252.009994506836,0.0,0.0510310381650925,2.0,0.0240562614053488,0.0,1.12212014198303,,0.0,0.0867033451795578,0.0,0.609799146652222,0.0,0.0820131227374077,70.0,1.0,0.268060028553009,0.0,,0.0,0.0,0.133440062403679,,0.0,0.0,,,0.117851130664349,,0.0,,0.0,79.0,0.25,0.0,,,4.16992521286011,0.0,,,0.0,0.0,,5.0,0.669159293174744,0.294627815485001,0.0,,0.0,1.0,0.0,9.77446937561035,0.0,,,10.6641836166382,,0.0,446.05419921875,13.9962759017944,0.0,,4.0,,,506.601531982422,0.0,0.0,9.66418361663818,13.1400003433228,660.2373046875,4.33209180831909,0.25,0.0,,429.914581298828,0.0,,,0.0,172.57861328125,9.0,,,,6.86171770095825,,,,6.10444784164429,,0.0,4.46632671356201,6.6689920425415,,,0.0,0.333333343267441,,3.73552012443542,0.0,1.0,0.0,,3.21632647514343,,0.0833333358168602,,,2.68676519393921,46.0,0.0,0.0,,1.77903914451599,,0.383061289787292,0.0,0.0,0.936856329441071,0.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.66037505865097,0.0,0.0,0.0,0.0,0.709639012813568,0.0,1.04034233093262,0.0,0.0,0.0,0.0,0.0,0.0307658463716507,0.0,0.0,10.5155553817749,0.0,-0.0100592700764537,0.0,0.0,0.0,0.0,4.67999982833862,0.0,-0.0049479310400784,0.0,2.75,0.0,-0.000353586976416409,1.75930559635162,0.0,0.00011701703624567,0.0,0.800000011920929,2.1989119052887,1.89484846591949,2.88035488128662,0.0,7.77350282669067,0.0,0.0,4.47008466720581,0.0,3.24401688575745,0.0,0.0,0.359116762876511,0.0,0.0,0.0,0.0,2.15470051765442,547.02001953125,0.111111111938953,0.0,4.0,0.0277777779847383,0.0,1.35113930702209,0.0,0.0,0.0555555559694767,0.0,0.940455734729767,0.0,0.0598527938127518,200.0,2.0,0.453038930892944,0.0,0.0,0.0,0.0,0.220227867364883,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,315.0,0.16666667163372,0.0,0.0,0.0,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.760548710823059,0.262891709804535,0.0,0.0,0.0,0.0,0.0,14.7199764251709,0.0,0.0,0.0,15.3323707580566,0.0,0.0,862.495239257812,20.6647415161133,0.0,0.0,8.0,0.0,0.0,973.666687011719,0.0,0.0,18.6647415161133,52.0400009155273,1273.98278808594,12.3323707580566,0.444444447755814,0.0,0.0,1134.39038085938,0.0,0.0,0.0,0.0,750.532104492188,18.0,0.0,0.0,0.0,9.90748405456543,0.0,0.0,0.0,9.96625518798828,0.0,0.0,6.75402021408081,14.0599384307861,0.0,0.0,0.0,0.910683631896973,0.0,6.03990364074707,0.0,0.0,0.0,0.0,4.7876935005188,0.0,0.0833333358168602,0.0,0.0,3.51453518867493,70.0,0.0,0.0,0.0,3.00613451004028,0.0,0.607122421264648,0.0,0.0,1.83991479873657,2.0
\ No newline at end of file
+SMILES,VPC-4,MDEC-14,VCH-7,Kier1,ATSm1,VPC-5,Kier2,khs.sssN,ATSm2,VPC-6,C1SP2,VP-0,khs.aaCH,ATSm3,fragC,VP-1,ATSm4,khs.sOH,SCH-5,C1SP3,Kier3,SCH-6,VP-2,SP-0,TopoPSA,MDEN-22,khs.sNH2,ATSm5,khs.ssNH,SCH-7,VP-3,WPATH,khs.dssC,MDEN-23,MDEC-22,SPC-4,khs.dO,VP-4,ATSc1,SP-1,MDEC-23,SPC-5,VP-5,ATSc2,SP-2,SPC-6,ATSp1,khs.sCl,khs.ssCH2,VP-6,ATSc3,SP-3,ATSp2,VP-7,khs.aasC,ATSc4,SP-4,VC-3,SC-3,C3SP2,khs.ssO,ATSc5,SP-5,C2SP2,ATSp3,PetitjeanNumber,ATSp4,SP-6,SC-4,C2SP3,Zagreb,SP-7,ATSp5,khs.dsN,geomShape,VC-5,SC-5,khs.sCH3,MDEO-11,MDEN-33,MDEN-12,MDEC-11,MDEO-12,topoShape,ECCEN,MDEN-13,MDEC-12,VCH-5,MDEC-33,VCH-6,MDEC-13,khs.dsCH
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.163663417100906,0.0,0.0,5.0,12.7127532958984,0.0,2.25,0.0,5.95173740386963,0.0,2.0,3.62545728683472,0.0,7.90347480773926,61.0099983215332,1.61742353439331,3.95173740386963,0.0,0.0,0.0,4.0,0.0,1.13646697998047,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,0.375792592763901,18.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.025400809943676,2.27005553245544,1.0,0.0,0.0,-0.0081307040527463,1.80209517478943,0.0,209.404479980469,1.0,0.0,0.0,-0.00440725963562727,0.81649661064148,185.763259887695,0.0,0.0,-0.000162440846906975,0.0,0.231455028057098,0.40824830532074,0.0,0.0,0.0,0.0,2.0,159.014999389648,0.333333343267441,63.688159942627,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.605433464050293,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.5,19.0,0.0,1.41421353816986,0.0,0.0,0.0,1.41421353816986,1.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,1.75631833076477,0.0,0.0,6.0,100.228935241699,1.26254642009735,3.20000004768372,0.0,18.2570877075195,0.0,0.0,7.05337905883789,0.0,23.9097633361816,70.0299987792969,4.14090394973755,73.4994583129883,0.0,0.0,2.0,3.0,0.0,3.15693640708923,4.99156379699707,0.0,0.0,0.0,19.6369514465332,0.0,0.0,3.37808275222778,31.0,0.0,0.0,0.5,0.577350258827209,0.0,0.642857134342194,0.116667233407497,2.80806040763855,2.0,0.288675129413605,0.0,-0.0204532295465469,1.92166829109192,0.0,433.149627685547,1.0,2.0,0.0,-0.0550944581627846,1.39384686946869,403.634490966797,0.0,0.0,-0.00328892027027905,0.288675129413605,0.566946685314178,0.288675129413605,0.0,0.0,0.0205029882490635,0.0,0.0,368.651885986328,0.5,222.678283691406,0.0,0.0,1.0,20.0,0.0,43.3590660095215,0.0,0.64533132314682,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,1.09627652168274,0.0,0.158119574189186,11.1111106872559,17.7999401092529,1.42181015014648,4.03292179107666,1.0,19.6618518829346,1.67777323722839,1.0,9.07369136810303,3.0,29.9080028533936,601.049987792969,5.02280521392822,29.8803844451904,0.0,0.078567422926426,1.0,1.76454293727875,0.381648242473602,3.87142848968506,11.2840929031372,64.9000015258789,0.908560276031494,0.0,22.0494575500488,1.0,0.715386986732483,2.75342798233032,390.0,1.0,0.877205312252045,1.31037068367004,3.26379370689392,0.0,1.88050019741058,0.300049245357513,7.66470384597778,6.98857831954956,5.12007713317871,1.29223620891571,-0.193178653717041,7.31932067871094,7.59804582595825,1084.53771972656,0.0,0.0,0.734294235706329,-0.0100867655128241,6.49783277511597,1310.79309082031,0.419887095689774,3.0,0.0310797151178122,5.37681531906128,0.544305682182312,1.29174244403839,0.0,0.0,0.032345786690712,4.59739637374878,7.0,1947.7099609375,0.428571432828903,1839.71667480469,3.23006272315979,0.0,0.0,90.0,2.27184391021729,1317.435546875,0.0,0.771183669567108,0.104772321879864,0.393802672624588,2.0,0.0,0.0,0.766309440135956,0.142857149243355,0.0,0.75,197.0,0.5,1.44903707504272,0.0279508493840694,6.63197565078735,0.107306219637394,3.57098054885864,0.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.492496848106384,0.0,0.0366521999239922,11.0769233703613,14.5489377975464,0.624802708625793,5.671875,0.0,14.3283681869507,0.60365754365921,1.0,8.04011154174805,3.0,17.3283672332764,573.02001953125,4.13282871246338,19.1028366088867,0.0,0.0,0.0,3.0,0.0680413842201233,2.68213486671448,9.6817979812622,18.4599990844727,0.0,0.0,15.6604595184326,0.0,0.144337564706802,1.82799136638641,256.0,0.0,0.0,4.55655384063721,1.42534029483795,0.0,1.1742707490921,0.309429407119751,6.31239175796509,7.67819404602051,2.22720551490784,0.713634252548218,-0.176810875535011,4.80440902709961,2.5791871547699,673.650634765625,0.0,1.0,0.349420428276062,-0.0449164845049381,3.99413347244263,735.050476074219,0.167217239737511,3.0,0.15249215066433,3.13182878494263,0.235702261328697,0.537457466125488,1.0,2.0,-0.120921172201633,2.22964811325073,6.0,924.038940429688,0.5,894.884338378906,1.31221628189087,0.0,1.0,58.0,0.770279943943024,641.37451171875,0.0,0.758163273334503,0.0138888889923692,0.0833333358168602,2.0,0.0,0.0,0.0,0.458566069602966,0.0,1.0,151.0,0.0,3.90690088272095,0.0,1.65096366405487,0.0240562614053488,2.62798619270325,1.0
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.551853060722351,0.0,0.0,6.0,14.8472108840942,0.0,2.22222232818604,1.0,7.78238534927368,0.0,0.0,4.48935508728027,0.0,11.9277238845825,91.0299987792969,1.88910484313965,8.56765842437744,0.0,0.0,0.0,3.0,0.0,1.4707156419754,5.154700756073,20.3099994659424,0.0,0.0,0.0,0.0,0.0,0.689666748046875,29.0,1.0,0.0,0.0,1.33333337306976,1.0,0.0,0.237975254654884,2.64273452758789,0.0,0.0,0.0,-0.213312432169914,2.48803377151489,0.0,208.077880859375,1.0,0.0,0.0,0.158799096941948,1.33333337306976,196.128173828125,0.0,0.0,-0.0644742920994759,0.0,0.327116638422012,0.666666686534882,0.0,0.0,0.0,0.0,0.0,200.129608154297,0.333333343267441,107.417663574219,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.77766489982605,0.103509835898876,0.333333343267441,2.0,0.0,0.0,0.0,0.5,0.0,0.5,24.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.246518462896347,0.0,0.0124225998297334,8.10000038146973,11.8544330596924,0.231603920459747,4.0,0.0,11.1906356811523,0.176676407456398,3.0,5.22839212417603,4.0,13.5502986907959,199.039993286133,2.71582722663879,13.0485763549805,1.0,0.0,0.0,2.28571438789368,0.102062076330185,1.6944066286087,7.39734125137329,71.5,0.25,1.0,8.74410152435303,0.0,0.0589255653321743,1.04202055931091,121.0,1.0,0.0,3.53277564048767,1.08925569057465,0.0,0.569565117359161,0.18249736726284,4.8425350189209,3.94154000282288,1.33925569057465,0.306654065847397,-0.0962546169757843,3.78362226486206,1.37377345561981,431.847991943359,0.0,0.0,0.0853803232312202,0.0246929880231619,3.09851837158203,463.575469970703,0.0333333350718021,1.0,-0.0789599865674973,2.03653573989868,0.133333340287209,0.402368932962418,1.0,0.0,0.091446541249752,1.41711032390594,2.0,552.149291992188,0.5,460.083465576172,0.569035589694977,0.0,0.0,44.0,0.319035589694977,255.005889892578,1.0,0.80469673871994,0.0166666675359011,0.117851130664349,0.0,0.0,0.0,0.894427180290222,0.0,0.0,1.0,90.0,0.0,0.0,0.0,1.0,0.0248451996594667,0.0,0.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.612238883972168,0.0,0.0713587254285812,11.484375,15.7199764251709,0.662076830863953,5.36507940292358,0.0,16.3323707580566,0.765955209732056,0.0,8.48060989379883,8.0,21.6647415161133,690.02001953125,4.92719125747681,18.6647415161133,0.0,0.0,0.0,3.5,0.16666667163372,3.65994000434875,10.6733617782593,52.0400009155273,0.0,2.0,12.3323707580566,0.0,0.284517794847488,2.36768674850464,404.0,0.0,0.0,11.8767204284668,1.62954914569855,0.0,1.50667929649353,0.0341497547924519,7.23718357086182,14.3116302490234,1.96420383453369,1.10662662982941,-0.0120241148397326,6.48749780654907,2.76322031021118,912.585571289062,0.0,1.0,0.493450403213501,-0.00719576934352517,4.93752384185791,1017.81768798828,0.27498596906662,4.0,0.00160848628729582,3.60103964805603,0.428152352571487,0.98559856414795,2.0,0.0,0.0099826417863369,3.21497464179993,10.0,1303.4326171875,0.5,1125.32653808594,1.65425360202789,0.0,1.0,74.0,1.06531405448914,773.603576660156,0.0,0.712593555450439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,240.0,0.0,0.0,0.0,1.53261888027191,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.106345199048519,0.0,0.00925925932824612,5.14285707473755,8.54893779754639,0.100116394460201,2.34375,0.0,7.99627590179443,0.0185185186564922,1.0,3.62589764595032,3.0,9.32836818695068,79.0199966430664,1.91954565048218,5.10656118392944,0.0,0.144337564706802,1.0,1.1851851940155,0.102062076330185,1.13327074050903,5.11288404464722,30.2099990844727,0.0,0.0,2.66418385505676,0.0,0.102062076330185,0.659336924552917,43.0,0.0,0.0,3.30192732810974,0.492799282073975,1.0,0.358319312334061,0.315179973840714,3.4318516254425,2.82842707633972,0.594861328601837,0.084078885614872,-0.123790875077248,2.55873084068298,0.20412415266037,216.849029541016,0.0,0.0,0.0185185186564922,-0.113162949681282,2.05209517478943,229.107192993164,0.0,1.0,0.13036136329174,1.41861128807068,0.0680413842201233,0.20412415266037,0.0,0.0,-0.0509975180029869,0.492799282073975,0.0,260.798461914062,0.5,100.654312133789,0.20412415266037,0.0,3.0,30.0,0.0,39.8707580566406,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.0,44.0,0.0,0.0,0.039283711463213,0.0,0.0226804614067078,0.0,1.0
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,0.646697044372559,0.0,0.045953344553709,16.3718814849854,23.4033718109131,0.694247782230377,8.44444465637207,0.0,23.3530979156494,0.634582579135895,4.0,10.7907609939575,4.0,30.2110366821289,776.059997558594,5.84641981124878,31.4837837219238,0.0,0.0,0.0,5.05785131454468,0.170103460550308,3.88898468017578,14.3720331192017,,0.965489387512207,0.0,24.8203105926514,2.0,0.223191991448402,2.55472803115845,956.0,4.0,0.0,6.87584495544434,2.47415590286255,2.0,1.53438186645508,0.535376489162445,9.70270824432373,11.6394462585449,3.28970122337341,0.928833067417145,-0.235154151916504,8.13096714019775,3.91275858879089,1127.11010742188,0.0,0.0,0.391619235277176,-0.0994371995329857,6.72186088562012,1258.4560546875,0.197994872927666,1.0,0.194078221917152,5.01123809814453,0.348440557718277,1.00886201858521,2.0,1.0,-0.223642662167549,3.76481556892395,7.0,1595.05969238281,0.5,1509.5732421875,2.12914276123047,0.0,0.0,96.0,1.36514818668365,1138.25134277344,0.0,0.801604390144348,0.0308992341160774,0.235702261328697,1.0,0.111111111938953,0.0,0.0,0.0,0.40824830532074,1.0,397.0,0.0,1.2108815908432,0.0,2.8506121635437,0.0489014610648155,1.12580001354218,4.0
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.910252571105957,0.0,0.0320644564926624,17.0526313781738,36.6944198608398,1.15270662307739,9.03125,1.0,24.2323989868164,1.29520225524902,1.0,12.0700979232788,4.0,30.3392391204834,1027.06005859375,7.09253787994385,32.1542167663574,1.0,0.0,4.0,5.87755107879639,0.0833333358168602,4.93624353408813,14.2507123947144,66.5599975585938,0.0,1.0,31.9696884155273,0.0,0.107038088142872,3.12122869491577,804.0,1.0,0.0,11.577112197876,2.52585816383362,1.0,2.16621041297913,0.423909604549408,9.07891750335693,10.9631490707397,2.76043796539307,1.44670987129211,-0.160487040877342,7.5752387046814,3.69580769538879,1175.71276855469,2.0,5.0,0.788060188293457,-0.164350301027298,5.72019958496094,1289.5498046875,0.385311663150787,2.0,0.148728415369987,4.05061149597168,0.474745899438858,1.10649311542511,1.0,0.0,0.00216780556365848,3.19717860221863,5.0,1617.03442382812,0.454545468091965,1647.79052734375,1.93070554733276,0.0,2.0,86.0,1.21269464492798,1444.73779296875,0.0,0.818179786205292,0.0587843731045723,0.319035589694977,0.0,0.5,0.0,0.0,0.0,0.0,0.833333313465118,317.0,0.142857149243355,0.0,0.0,2.10257887840271,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,1.36898148059845,0.0,0.0277777779847383,26.0357151031494,31.0978755950928,1.51242673397064,15.7889270782471,0.0,29.9925518035889,1.42923772335052,2.0,18.1681632995605,4.0,37.5414886474609,3600.0400390625,10.9991140365601,42.6492881774902,0.0,0.0,6.0,10.053539276123,0.0833333358168602,7.57551145553589,20.777811050415,52.5999984741211,0.0,0.0,43.9776573181152,0.0,0.096225045621395,5.35370397567749,2388.0,2.0,0.0,16.3074645996094,2.93108129501343,2.0,3.17791032791138,0.544975399971008,13.5656108856201,19.6782150268555,4.20715475082397,2.07339024543762,-0.3643958568573,10.5544385910034,5.50676584243774,1593.48608398438,0.0,10.0,1.06930863857269,0.196051120758057,8.48372745513916,1729.32397460938,0.457961708307266,2.0,-0.035453774034977,6.11735105514526,0.635919213294983,1.15181839466095,2.0,2.0,-0.322182655334473,4.73459577560425,4.0,2116.28857421875,0.470588237047195,2239.41625976562,2.94688487052917,0.0,8.0,124.0,1.70861983299255,2128.32373046875,0.0,0.94630342721939,0.0448895953595638,0.248005643486977,4.0,0.200000002980232,0.0,0.0,0.544508993625641,1.26491105556488,0.888888895511627,690.0,0.0,8.30852031707764,0.0,5.00828838348389,0.0277777779847383,3.53208184242249,0.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,3.20000004768372,5.77446889877319,0.0,1.44000005722046,0.0,5.66418409347534,0.0,1.0,2.97716236114502,0.0,5.66418409347534,101.01000213623,1.76595902442932,0.0,0.0,0.176776692271233,1.0,0.639999985694885,0.0,1.03125095367432,3.5355339050293,13.1400003433228,0.0,0.0,0.0,0.0,0.0,0.594819009304047,15.0,0.0,0.0,4.24264049530029,0.0,0.0,0.340206921100616,0.147537589073181,2.5,0.0,0.0,0.0,-0.0772636160254478,1.76776695251465,0.0,156.441818237305,0.0,2.0,0.0,0.0034948168322444,1.25,156.167953491211,0.0,0.0,0.0,0.883883476257324,0.0,0.0,0.0,1.0,0.0,0.0,1.0,155.737380981445,0.0,0.0,0.0,0.0,1.0,20.0,0.0,0.0,0.0,0.343233495950699,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,1.51496601104736,0.0,0.208587795495987,12.534722328186,20.0,2.47072172164917,4.75,0.0,24.0,3.4527952671051,0.0,10.9282035827637,12.0,36.0,916.0,6.97008466720581,40.0,0.0,0.0,0.0,1.82082641124725,0.307846754789352,5.45373868942261,13.1040830612183,0.0,0.0,0.0,35.0,0.0,0.675262272357941,4.37090396881104,680.0,0.0,0.0,17.6548461914062,3.45332527160645,0.0,3.48949384689331,0.0,9.91581630706787,31.8787746429443,6.6857852935791,2.74007701873779,0.0,9.12849235534668,11.0974588394165,1749.96716308594,0.0,0.0,1.73870468139648,0.0,8.62400817871094,2190.57788085938,1.209477186203,0.0,0.0,8.1390266418457,0.602670907974243,1.16105437278748,8.0,0.0,0.0,7.58610868453979,12.0,3363.40087890625,0.444444447755814,3642.68139648438,5.71068239212036,0.0,0.0,120.0,4.73219299316406,2989.47094726562,0.0,0.855304419994354,0.141056790947914,0.372661560773849,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,318.0,0.0,0.0,0.0,13.0823335647583,0.111542902886868,0.0,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0,4.16666650772095,6.35998821258545,0.0,2.22222232818604,0.0,6.33237028121948,0.0,2.0,3.33396482467651,5.0,6.33237028121948,91.0100021362305,1.84973108768463,3.16618514060974,0.0,0.0,0.0,1.33333337306976,0.125,1.02456390857697,4.24264049530029,12.8900003433228,0.0,0.0,0.0,0.0,0.0,0.566487431526184,27.0,0.0,0.0,6.08364343643188,0.0,0.0,0.312602013349533,0.0791397169232368,3.0,0.0,0.0,0.172132596373558,-0.0437007546424866,2.12132024765015,0.0,211.321029663086,0.0,0.0,0.0,0.000813454913441092,1.5,211.235198974609,0.0,0.0,0.00331744039431214,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.75,3.0,211.081634521484,0.0,105.502426147461,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.445632696151733,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0286887660622597,0.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.602670907974243,0.0,0.0620014108717442,7.11111116409302,9.35998821258545,0.524786233901978,2.72222232818604,0.0,9.16618537902832,0.638621687889099,0.0,5.80940103530884,3.0,12.3323707580566,328.010009765625,3.02670907974243,10.498556137085,0.0,0.0,2.0,1.70414197444916,0.0680413842201233,2.36004233360291,6.85337114334106,26.0200004577637,0.0,1.0,4.33237028121948,0.0,0.20412415266037,1.43473982810974,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.759900152683258,0.0171017944812775,4.19837713241577,5.85380077362061,1.55802857875824,0.524786233901978,-0.00756432581692934,3.87279200553894,2.07593297958374,475.755249023438,0.0,0.0,0.148059085011482,0.000468422949779779,2.86036610603333,513.632202148438,0.0138888889923692,3.0,0.00116423820145428,1.81676292419434,0.394337564706802,0.760079681873322,2.0,0.0,-0.0036170668900013,1.33160018920898,4.0,646.986633300781,0.400000005960464,496.295166015625,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,175.91911315918,0.0,0.518728017807007,0.0481125228106976,0.16666667163372,2.0,0.0,0.0,0.0,0.200000002980232,0.0,0.666666686534882,67.0,0.0,2.44948983192444,0.0,1.65096366405487,0.0240562614053488,2.80396580696106,0.0
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1.02442514896393,0.0,0.0357750318944454,17.3553714752197,29.8472099304199,1.22328150272369,9.90397834777832,1.0,25.1144771575928,1.46049082279205,0.0,13.1686353683472,10.0,30.6127548217773,1516.03002929688,7.84575653076172,30.3243846893311,0.0,0.0,5.0,6.328125,0.20412415266037,5.4960994720459,14.9160032272339,12.4700002670288,0.0,0.0,28.3983058929443,0.0,0.144337564706802,3.62700366973877,1046.0,0.0,0.0,19.996166229248,1.83813297748566,0.0,2.43783378601074,0.291793048381805,10.2920246124268,11.8647785186768,2.53463435173035,1.68254327774048,-0.149667173624039,8.34716320037842,3.28742074966431,1308.46594238281,1.0,4.0,0.754867374897003,-0.101993225514889,6.58003330230713,1435.625,0.424824833869934,2.0,0.203186631202698,5.06657266616821,0.497566133737564,0.810617208480835,1.0,1.0,-0.0878813937306404,4.03001117706299,11.0,1773.15185546875,0.5,1732.89318847656,2.12191319465637,0.0,1.0,98.0,1.40283596515656,1542.24584960938,0.0,0.632685244083405,0.0912870913743973,0.117851130664349,1.0,0.0,0.0,0.0,0.0,0.0,1.0,406.0,0.0,2.95595955848694,0.0,0.793700516223907,0.0641500279307365,1.19055080413818,0.0
+InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,6.72138071060181,3.73503279685974,1.61046206951141,20.8778686523438,39.8106307983398,11.7351980209351,6.50892877578735,0.0,36.6121978759766,16.5510921478271,1.0,18.3438720703125,0.0,60.6667709350586,3032.05004882812,11.2817268371582,77.2826919555664,0.0,0.140210166573524,4.0,2.5592212677002,0.877354860305786,10.8755655288696,20.9303569793701,60.439998626709,0.0,0.0,77.7437896728516,0.0,2.28262734413147,9.59222602844238,1908.0,5.0,0.0,5.746901512146,9.49624252319336,3.0,8.29401969909668,0.539937973022461,13.5590391159058,21.3274383544922,17.2373962402344,6.28064918518066,-0.214192807674408,14.1850090026855,26.6654853820801,2815.54077148438,1.0,5.0,4.83944416046143,-0.0642691105604172,12.4316234588623,3640.38134765625,3.42200231552124,0.0,0.102373585104942,11.31077003479,2.52151727676392,3.60888528823853,1.0,1.0,-0.143757075071335,9.2979154586792,5.0,5842.42822265625,0.5,6851.65673828125,7.01617193222046,0.270455896854401,5.0,178.0,5.29202651977539,5960.90869140625,0.0,0.802102744579315,1.21141815185547,1.89138031005859,4.0,0.34456667304039,0.0,0.0,1.01290941238403,0.766309440135956,1.0,583.0,0.0,5.95322942733765,0.131094351410866,12.9276208877563,0.692025065422058,8.54514408111572,2.0
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.507548272609711,2.82842707633972,0.0,9.0,10.5489377975464,0.431605368852615,3.23966932296753,0.0,8.99627590179443,0.556940138339996,0.0,6.6399188041687,0.0,12.9925518035889,504.019989013672,3.23659682273865,7.10656118392944,1.0,0.0,5.0,8.0,0.0,3.27239799499512,7.49156379699707,29.4599990844727,0.0,0.0,5.33209180831909,0.0,0.0,0.757548272609711,98.0,0.0,0.0,0.0,1.03867518901825,0.0,0.370601147413254,0.252092689275742,3.91650223731995,1.0,0.82735025882721,0.361803412437439,-0.0883537828922272,4.49318218231201,1.44337570667267,354.895294189453,0.0,1.0,0.0,-0.118175946176052,1.47168779373169,354.005828857422,0.0,0.0,0.0974648296833038,0.721687853336334,1.29494667053223,1.96890842914581,0.0,1.0,-0.000637492572423071,0.866025388240814,0.0,418.068145751953,0.400000005960464,240.808975219727,0.0,0.353553384542465,1.0,38.0,0.0,195.77961730957,0.0,0.716614246368408,0.0,0.0,4.0,0.0,0.0,0.0,1.89736664295197,0.333333343267441,0.666666686534882,65.0,0.0,1.47557592391968,0.0,0.0,0.0,1.41421353816986,0.0
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,0.0,4.0,12.4872226715088,0.0,3.0,0.0,5.28382921218872,0.0,1.0,2.82659864425659,0.0,4.28382921218872,24.0200004577637,1.44573426246643,3.93198561668396,0.0,0.0,1.0,4.0,0.0,0.629576742649078,3.41421365737915,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.188982233405113,10.0,0.0,0.0,1.0,0.0,1.0,0.0,0.201686650514603,1.91421353816986,0.0,0.0,0.0,-0.0500885471701622,1.0,0.0,92.2391052246094,1.0,1.0,0.0,-0.0941426753997803,0.5,73.0770034790039,0.0,0.0,0.0433878935873508,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.6243476867676,0.333333343267441,15.6424789428711,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.608465433120728,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,14.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,3.78763914108276,0.0,0.0,7.0,45.5637664794922,0.954395353794098,1.85185182094574,0.0,15.7586870193481,0.0,0.0,6.74681758880615,0.0,49.6097030639648,7.05000019073486,3.29882264137268,52.2765197753906,0.0,0.0,2.0,2.66666674613953,0.0,4.30751323699951,6.07735013961792,0.0,0.0,0.0,0.0,0.0,0.0,2.22692251205444,42.0,0.0,0.0,0.0,2.5980761051178,0.0,0.0,0.249357908964157,2.94337558746338,0.0,0.577350258827209,0.0,-0.0902454033493996,3.52072596549988,0.0,522.301208496094,5.0,0.0,0.0,-0.121731474995613,1.73205077648163,541.497863769531,0.0,0.0,0.0872979238629341,0.0,2.21354651451111,1.65470051765442,0.0,0.0,0.0,0.0,0.0,628.735656738281,0.333333343267441,319.885223388672,0.0,0.288675129413605,0.0,30.0,0.0,0.0,0.0,0.597106635570526,1.43159306049347,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,0.5,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,1.62367284297943,0.0,0.141539007425308,20.3136005401611,40.8293952941895,2.15419459342957,10.222222328186,0.0,32.2849731445312,2.43075942993164,2.0,15.3626708984375,3.0,46.3916473388672,1752.07995605469,9.23006629943848,47.460319519043,2.0,0.0,6.0,6.68244552612305,0.136082768440247,7.09303569793701,17.5267333984375,114.540000915527,1.59817707538605,0.0,48.7376441955566,2.0,0.348461717367172,4.89977693557739,1525.0,2.0,0.0,4.02204656600952,3.09129285812378,0.0,3.43097805976868,0.514551281929016,11.4904022216797,11.4985065460205,4.48162126541138,2.27854037284851,-0.298069924116135,10.1321659088135,5.8220682144165,1750.42810058594,1.0,4.0,1.42005097866058,0.0763043835759163,7.76786422729492,1975.638671875,0.865180850028992,3.0,-0.0740996673703194,5.99651432037354,0.89188665151596,1.58041763305664,2.0,0.0,-0.0252956040203571,4.55765247344971,4.0,2582.20556640625,0.5,2561.267578125,2.96308016777039,0.0,1.0,116.0,2.03636264801025,2231.0625,2.0,0.672004699707031,0.104443646967411,0.232307806611061,2.0,0.200000002980232,0.0,0.0,0.333333343267441,0.0,1.0,531.0,0.0,2.4551637172699,0.0,6.06963872909546,0.0535190440714359,3.82938742637634,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0577350258827209,0.0,0.0,5.0,6.49444532394409,0.0,2.25,0.0,4.85826539993286,0.0,1.0,2.97177743911743,0.0,5.21792840957642,80.0299987792969,1.20541250705719,2.719651222229,1.0,0.0,1.0,4.0,0.0,0.676313042640686,4.28445720672607,58.6100006103516,0.0,1.0,0.0,0.0,0.0,0.186834469437599,18.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0986404120922089,2.27005553245544,0.0,0.0,0.0,-0.0489691384136677,1.80209517478943,0.0,117.556098937988,0.0,0.0,0.0,0.00138602964580059,0.81649661064148,102.004386901855,0.0,0.0,-0.00173709692899138,0.0,0.100000001490116,0.40824830532074,0.0,0.0,0.0,0.0,0.0,90.8186492919922,0.333333343267441,38.1896934509277,0.0,0.0,0.0,16.0,0.0,0.0,1.0,0.570554733276367,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.5,19.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.59795218706131,0.0,0.0620014108717442,7.11111116409302,9.35998821258545,0.590509176254272,2.72222232818604,0.0,9.16618537902832,0.621011316776276,0.0,5.80940103530884,3.0,12.3323707580566,328.010009765625,3.02670907974243,10.498556137085,0.0,0.0,2.0,1.70414197444916,0.0680413842201233,2.36004233360291,6.85337114334106,26.0200004577637,0.0,1.0,4.16618537902832,0.0,0.20412415266037,1.42530250549316,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.825623095035553,0.0173182040452957,4.19837713241577,5.85380077362061,1.55802857875824,0.459063321352005,-0.00708272028714418,3.87279200553894,2.07593297958374,476.004455566406,0.0,0.0,0.165669485926628,0.000214335726923309,2.86036610603333,513.930419921875,0.0138888889923692,3.0,-0.00383385550230742,1.81676292419434,0.394337564706802,0.760079681873322,2.0,0.0,0.00516740651801229,1.33160018920898,4.0,647.2998046875,0.400000005960464,496.706481933594,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,177.267486572266,0.0,0.532199442386627,0.0481125228106976,0.16666667163372,2.0,0.0,0.0,0.0,0.25,0.0,0.666666686534882,67.0,0.0,2.33481526374817,0.0,1.65096366405487,0.0240562614053488,2.94168281555176,0.0
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,7.09309577941895,2.24225974082947,0.893241763114929,35.3107643127441,61.3344345092773,12.0242528915405,15.4799995422363,1.0,53.398307800293,16.3666038513184,1.0,29.7734088897705,4.0,76.6710510253906,8924.0498046875,19.0037002563477,85.8773727416992,0.0,0.0833333358168602,9.0,7.84765625,0.47696790099144,16.6085777282715,31.4845523834229,29.5400009155273,0.0,0.0,87.629867553711,0.0,1.06582605838776,13.2548694610596,8379.0,4.0,0.0,0.0,8.62204551696777,1.0,10.9536046981812,0.461381554603577,21.0837211608887,38.9654388427734,14.8657922744751,8.23471736907959,-0.227630451321602,19.522518157959,20.7547798156738,3793.55859375,2.0,15.0,6.18428897857666,-0.0861458033323288,16.3239517211914,4542.79345703125,4.45480728149414,2.0,0.133353546261787,14.0724639892578,3.03668212890625,3.69371318817139,4.0,1.0,-0.0011835447512567,11.1420593261719,7.0,6729.41943359375,0.479999989271164,7348.12646484375,8.44656085968018,0.235702261328697,12.0,236.0,6.51268815994263,6702.08447265625,0.0,0.814379096031189,0.972487211227417,1.10567438602448,5.0,0.0,0.0,0.0,1.54697179794312,0.5,0.923076927661896,1761.0,0.0,12.0341920852661,0.0833333358168602,9.73582553863525,0.399425983428955,8.45406913757324,2.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.473270982503891,0.0,0.0647992268204689,8.59171581268311,13.5489377975464,0.643812596797943,3.80622839927673,0.0,14.3283681869507,0.595945954322815,0.0,7.16986751556396,3.0,19.1028366088867,493.019989013672,4.28429269790649,15.3283681869507,0.0,0.117851130664349,1.0,1.85950410366058,0.234708055853844,2.93761372566223,8.38890552520752,18.4599990844727,0.0,0.0,10.9962759017944,0.0,0.310301214456558,1.9756555557251,197.0,0.0,0.0,5.57554531097412,1.32770919799805,0.0,1.38513076305389,0.301699161529541,5.89817810058594,8.83114051818848,2.12406396865845,0.811331570148468,-0.233780384063721,4.91881608963013,2.34669089317322,613.731811523438,0.0,3.0,0.448507010936737,0.0791313424706459,4.09520864486694,692.272216796875,0.258580714464188,3.0,0.00869257375597954,3.47019290924072,0.235702261328697,0.537457466125488,1.0,2.0,-0.00417374027892947,2.41545534133911,5.0,906.129028320312,0.428571432828903,735.337097167969,1.60457706451416,0.0,2.0,60.0,1.09054040908813,485.552154541016,0.0,0.829864978790283,0.0138888889923692,0.0833333358168602,1.0,0.0,0.0,0.0,0.0,0.0,0.75,140.0,0.0,1.86186528205872,0.0294627826660872,1.65096366405487,0.0580769516527653,0.669432938098907,0.0
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,2.17456483840942,0.0,0.17352993786335,13.9591836929321,107.425109863281,3.44091868400574,5.080078125,0.0,33.1357192993164,4.74156284332275,0.0,12.7085199356079,5.0,56.2714385986328,442.049987792969,7.06558513641357,76.1769180297852,0.0,0.0,0.0,2.08601188659668,0.16573129594326,5.91639375686646,13.7316865921021,60.1599998474121,0.0,1.0,118.756385803223,0.0,0.453905135393143,4.4208607673645,592.0,2.0,0.0,3.81983685493469,4.3491005897522,2.0,3.58255457878113,0.302769124507904,9.01974487304688,14.0497217178345,7.69994640350342,2.28682661056519,-0.0717527121305466,8.53448677062988,12.7544097900391,1727.15197753906,0.0,0.0,1.42971575260162,0.0102145653218031,7.78956651687622,2103.46752929688,0.776680588722229,7.0,-0.0514332093298435,6.83024263381958,1.01051509380341,1.54314255714417,4.0,0.0,-0.180026113986969,5.66599321365356,10.0,3153.36572265625,0.5,3470.5986328125,3.65047097206116,0.0,0.0,106.0,2.53844237327576,2836.1240234375,0.0,0.885336756706238,0.262178868055344,0.656827688217163,0.0,0.200000002980232,0.0,0.0,0.0,0.0,1.0,250.0,0.0,0.0,0.0,17.2629127502441,0.0614449754357338,0.0,0.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.388455599546432,0.0,0.0375987067818642,8.10000038146973,11.4944448471069,0.43373367190361,3.40828394889832,0.0,10.9965543746948,0.356309950351715,0.0,5.79499959945679,3.0,14.3289251327515,310.029998779297,2.92775654792786,13.8823909759521,0.0,0.0,0.0,1.99111115932465,0.0680413842201233,2.00138759613037,7.56047773361206,61.2700004577637,0.0,2.0,8.19063568115234,0.0,0.184195280075073,1.2537579536438,116.0,0.0,0.0,1.65096366405487,1.40924251079559,0.0,0.752830326557159,0.186346635222435,4.73638200759888,5.85380077362061,1.94750583171844,0.381072014570236,-0.0911379382014275,4.06383609771729,2.06838130950928,481.896209716797,0.0,0.0,0.162390694022179,-0.0213753432035446,3.13352584838867,524.850402832031,0.0253119710832834,3.0,0.0269944109022617,2.33458280563354,0.23848395049572,0.6910440325737,0.0,1.0,-0.0351531729102135,1.39430165290833,6.0,662.774597167969,0.5,554.458435058594,0.830066502094269,0.0,0.0,46.0,0.144337564706802,267.417816162109,0.0,0.777408599853516,0.0196418557316065,0.117851130664349,1.0,0.0,0.0,0.0,0.0,0.0,1.0,84.0,0.0,0.825481832027435,0.0,1.65096366405487,0.0240562614053488,0.965489387512207,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.463156819343567,0.0,0.0402003787457943,8.10000038146973,11.9089260101318,0.491504997014999,3.40828394889832,0.0,11.2731170654297,0.390184938907623,0.0,5.57311105728149,4.0,14.7710237503052,199.029998779297,2.91610550880432,13.8269233703613,0.0,0.0,1.0,1.99111115932465,0.0833333358168602,2.04359650611877,7.56047773361206,34.1399993896484,0.0,0.0,10.1587371826172,0.0,0.131445854902267,1.31215047836304,114.0,0.0,0.0,3.96540641784668,1.49826681613922,2.0,0.768270313739777,0.0564448907971382,4.71521425247192,4.29827976226807,2.17455840110779,0.382261961698532,-0.00296586193144321,4.16961240768433,2.13370633125305,416.365631103516,0.0,0.0,0.118254981935024,-0.0134109333157539,3.03412985801697,455.863525390625,0.0327086187899113,2.0,-0.00380472932010889,2.33534574508667,0.246155083179474,0.705118358135223,1.0,0.0,-0.00809740088880062,1.34171581268311,5.0,567.701110839844,0.400000005960464,467.438720703125,0.565641164779663,0.0,0.0,46.0,0.240562617778778,224.225357055664,0.0,0.567712366580963,0.0480260848999023,0.232307806611061,1.0,0.5,0.0,0.0,0.0,0.0,0.666666686534882,76.0,0.0,1.3731781244278,0.0,1.0,0.0277777779847383,1.41421353816986,0.0
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.410997480154037,0.0,0.0,8.0,16.7482891082764,0.329927980899811,3.11111116409302,0.0,17.7372817993164,0.0,0.0,5.30414915084839,0.0,18.3833332061768,200.050003051758,2.3207380771637,11.9888277053833,0.0,0.0,0.0,2.22222232818604,0.0,1.49315094947815,6.62132024765015,54.5699996948242,0.0,0.0,3.0,0.0,0.0,1.00673413276672,64.0,0.0,0.0,0.0,2.03033018112183,1.0,0.33557802438736,0.57679146528244,3.6819806098938,0.0,1.81066012382507,0.0,-0.616615951061249,2.87132024765015,0.0,122.145515441895,0.0,0.0,0.0,0.647864699363708,2.56066012382507,117.8623046875,0.0,0.0,-0.425905048847198,0.75,0.182665541768074,0.926776707172394,0.0,3.0,0.106260575354099,0.0,0.0,136.361541748047,0.5,120.719718933105,0.0,0.176776692271233,0.0,32.0,0.0,42.1228370666504,0.0,0.730936050415039,0.0,0.0,3.0,0.0,0.0,0.0,0.75,1.5,1.0,41.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.462400943040848,0.0,0.0510310381650925,9.09090900421143,19.8111476898193,0.758583724498749,3.59999990463257,0.0,20.9488468170166,0.779020667076111,0.0,6.74370431900024,0.0,20.9859600067139,466.049987792969,4.63450241088867,14.6682167053223,1.0,0.0,0.0,3.78698229789734,0.102062076330185,3.59427690505981,8.31999111175537,74.7799987792969,0.0,0.0,14.4983072280884,1.0,0.0721687823534012,2.2754909992218,160.0,0.0,0.0,6.08364343643188,1.00310969352722,2.0,1.80025029182434,0.22983606159687,5.07829809188843,3.04182171821594,1.82685959339142,1.25003123283386,-0.199945762753487,5.26882028579712,2.03098368644714,660.000671386719,0.0,5.0,0.450892895460129,0.126803621649742,2.62579250335693,706.84814453125,0.246660634875298,0.0,-0.0253921505063772,2.25728917121887,0.439539194107056,1.76478433609009,0.0,0.0,-0.0150663023814559,1.57320654392242,0.0,907.137756347656,0.5,643.481872558594,0.679412364959717,0.353553384542465,6.0,52.0,0.378354996442795,495.44091796875,0.0,0.805258572101593,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.0,103.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.331927299499512,0.0,0.039283711463213,6.125,8.0,0.343013048171997,3.11111116409302,0.0,8.0,0.244531080126762,1.0,5.13782835006714,0.0,9.0,344.0,3.20790815353394,7.0,0.0,0.0,0.0,1.79999995231628,0.102062076330185,2.28023886680603,5.81999111175537,0.0,0.0,0.0,3.0,0.0,0.0721687823534012,1.64295637607574,64.0,0.0,0.0,7.73231601715088,0.492799282073975,0.0,1.0310971736908,0.00488553149625659,3.9318516254425,3.96540641784668,0.594861328601837,0.6429563164711,-7.03271653037518e-05,2.91228413581848,0.492799282073975,426.050231933594,0.0,3.0,0.157134845852852,-0.00294717820361257,2.30209517478943,444.628234863281,0.0555555559694767,0.0,-0.000382288068067282,1.59538793563843,0.16666667163372,0.20412415266037,0.0,0.0,0.00081233453238383,1.10517168045044,3.0,499.55419921875,0.400000005960464,358.130035400391,0.348461717367172,0.0,3.0,34.0,0.144337564706802,128.432708740234,0.0,0.64236718416214,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,60.0,0.0,2.00414514541626,0.0,0.0,0.0680413842201233,0.5,3.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,23.7589130401611,0.0,13.5892601013184,14.3520708084106,114.553039550781,53.3493461608887,2.33333325386047,0.0,49.4208488464355,110.983833312988,0.0,18.6067218780518,0.0,133.881103515625,214.119995117188,10.3033609390259,318.319915771484,0.0,0.875,0.0,0.478709995746613,3.5625,13.6068620681763,17.0,0.0,0.0,0.0,321.417358398438,0.0,11.3125,17.2899150848389,680.0,0.0,0.0,0.0,19.625,0.0,15.9015398025513,0.602841317653656,9.5,0.0,42.875,13.7587175369263,0.102716021239758,12.25,86.328125,4164.9453125,12.0,0.0,10.7297611236572,-0.126361042261124,15.0,6187.4697265625,7.26495933532715,0.0,-0.694082379341125,13.75,5.75434112548828,5.0,0.0,0.0,0.196705862879753,11.8125,0.0,12246.8056640625,0.333333343267441,13292.548828125,9.125,0.75,2.0,172.0,6.140625,6848.66748046875,0.0,0.588476479053497,8.13638210296631,6.40625,0.0,0.0,0.0,0.0,0.0,0.0,0.5,232.0,0.0,0.0,0.941946685314178,0.0,4.06130933761597,0.0,0.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,1.13458657264709,0.0,0.118647456169128,17.8111991882324,26.4033718109131,1.42490601539612,7.92000007629395,0.0,27.2975673675537,1.6287670135498,0.0,12.3153247833252,7.0,38.4323196411133,938.059997558594,6.96616077423096,41.7340431213379,0.0,0.0,1.0,4.15879011154175,0.206930264830589,5.13476133346558,16.3969764709473,75.5999984741211,1.0,0.0,37.8409767150879,1.0,0.435882389545441,3.50165772438049,1204.0,2.0,0.577350258827209,8.92957592010498,3.67789196968079,3.0,2.35384774208069,0.255127787590027,11.0585508346558,17.8824920654297,5.69190645217896,1.60738503932953,-0.0238393116742373,10.0904054641724,8.2508716583252,1460.64099121094,0.0,0.0,0.771543741226196,-0.134345144033432,8.27890110015869,1714.18090820312,0.409838229417801,5.0,-0.0303812120109797,6.83906745910645,0.610982358455658,1.59929239749908,3.0,0.0,0.0746041536331177,5.78041744232178,13.0,2375.431640625,0.454545468091965,2406.98168945312,3.55745267868042,0.0,0.0,120.0,2.48789691925049,1914.26245117188,1.0,0.97254204750061,0.0827620327472687,0.423946142196655,1.0,0.595275402069092,0.0,0.0,0.0,0.0,0.833333313465118,432.0,0.0,1.4901704788208,0.0,6.72347736358643,0.0726673752069473,1.49918401241302,2.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.259400397539139,0.0,0.0248451996594667,9.09090900421143,12.9089260101318,0.290459334850311,4.13265323638916,,11.9965543746948,0.271665543317795,1.0,6.15104198455811,4.0,16.0482978820801,290.029998779297,3.21579432487488,12.3286466598511,,0.0,1.0,3.26530623435974,0.0833333358168602,2.17541480064392,8.26758480072021,52.8199996948242,0.0,,9.16246128082275,,0.142258897423744,1.14061212539673,166.0,1.0,,3.30192732810974,1.05047678947449,,0.71400249004364,0.186470657587051,5.18154048919678,6.29469060897827,1.38447082042694,0.431203037500381,-0.090660572052002,4.75544691085815,1.6854807138443,492.451721191406,,0.0,0.141808107495308,0.0124858040362597,2.94016623497009,529.390014648438,0.0676819086074829,2.0,-0.00854060240089893,2.23148417472839,0.249071195721626,0.901047587394714,0.0,,-0.0379810817539692,1.74555850028992,6.0,645.596069335938,0.428571432828903,511.763366699219,0.788991153240204,0.0,0.0,50.0,0.532657027244568,331.091003417969,,0.922457575798035,0.0,0.0,1.0,0.142857149243355,,0.0,0.0,0.0,0.75,115.0,0.0,0.894427180290222,0.0,0.965489387512207,0.0277777779847383,1.14471423625946,0.0
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.724245607852936,0.0,0.120751820504665,12.055401802063,20.4033718109131,0.964957296848297,4.93827152252197,0.0,21.7682266235352,0.964431703090668,4.0,8.60783767700195,2.0,31.5116806030273,404.059997558594,4.92225551605225,28.2619762420654,0.0,0.214076176285744,0.0,2.29072308540344,0.411054402589798,3.46727204322815,11.8280630111694,76.2600021362305,0.0,0.0,24.3769435882568,0.0,0.671273171901703,2.44121479988098,510.0,1.0,0.577350258827209,6.86643552780151,2.82367992401123,2.0,1.67827200889587,0.384926021099091,8.25401973724365,10.1808624267578,4.23187971115112,0.99939888715744,-0.209177553653717,7.52682495117188,5.29344415664673,926.654541015625,0.0,0.0,0.550380885601044,-0.0547844134271145,6.45066022872925,1110.23303222656,0.30786919593811,2.0,0.150061786174774,5.41139984130859,0.335732460021973,1.10549890995026,0.0,0.0,-0.0731065422296524,4.00326442718506,7.0,1585.07202148438,0.444444447755814,1339.57861328125,2.89882826805115,0.0,0.0,92.0,1.97235119342804,1113.43127441406,1.0,0.73223340511322,0.0592991858720779,0.358304977416992,0.0,0.5,0.200000002980232,0.0,0.0,0.666666686534882,0.800000011920929,260.0,0.0,0.0,0.0628882050514221,2.52506470680237,0.104837149381638,0.0,5.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.364492356777191,0.0,0.0447213612496853,8.10000038146973,12.9888906478882,0.341961145401001,4.0,2.0,12.4916486740112,0.287093758583069,0.0,5.43377828598022,0.0,14.4364137649536,234.059997558594,3.03005933761597,13.3530969619751,0.0,0.0,4.0,2.28571438789368,0.0833333358168602,2.07062554359436,7.39734125137329,65.3399963378906,0.200000002980232,0.0,8.04834365844727,0.0,0.117851130664349,1.46339559555054,125.0,0.0,2.0,3.30192732810974,0.98559856414795,2.0,0.848634243011475,0.130721837282181,4.86370325088501,0.0,1.1148077249527,0.539520800113678,-0.0536257512867451,3.70324802398682,1.04044008255005,366.275207519531,0.0,4.0,0.173742353916168,0.0126407528296113,3.12102699279785,399.000610351562,0.0431815050542355,0.0,-0.000114329952339176,2.04798078536987,0.200000002980232,0.40824830532074,0.0,0.0,-0.0702339708805084,1.47140455245972,0.0,480.539245605469,0.428571432828903,376.570007324219,0.902368903160095,0.0,0.0,44.0,0.402368932962418,161.086120605469,2.0,0.661232769489288,0.0,0.0,0.0,0.142857149243355,0.333333343267441,0.0,0.0,0.0,0.75,100.0,0.0,0.0,0.0,0.0,0.0500000007450581,0.0,0.0
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.94472932815552,0.0,0.278502225875854,14.4099721908569,56.8876953125,5.07513189315796,5.17479181289673,1.0,31.5867538452148,5.51774215698242,2.0,12.8249940872192,0.0,73.2724914550781,478.079986572266,7.62444305419922,90.4400482177734,0.0,0.0641500279307365,2.0,2.65927982330322,0.347716152667999,8.20241355895996,13.4996356964111,62.6800003051758,0.0,0.0,42.1304550170898,0.0,0.615596115589142,6.16645097732544,567.0,2.0,0.0,3.96540641784668,5.07260036468506,2.0,3.44831490516663,0.508817732334137,8.34304141998291,6.99928522109985,5.97718906402588,2.69017839431763,-0.194331899285316,8.34166049957275,8.53145694732666,1708.55078125,4.0,2.0,1.70590054988861,-0.0395347066223621,6.90099382400513,2025.01196289062,1.16393792629242,0.0,-0.0138863427564502,4.82265472412109,2.80946946144104,2.13230037689209,0.0,0.0,0.00565024605020881,4.03859043121338,2.0,2885.89379882812,0.5,2677.8310546875,2.42504143714905,0.20412415266037,2.0,96.0,1.55934536457062,2071.3046875,0.0,0.933929324150085,1.65731203556061,1.06674861907959,0.0,0.25,0.0,0.0,0.0,0.0,1.0,235.0,0.0,0.0,0.0372678004205227,4.4615421295166,0.184332758188248,0.0,2.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.742307484149933,0.0,0.0,6.0,29.1382598876953,0.420848786830902,3.20000004768372,0.0,10.8552122116089,0.0,0.0,5.39324426651001,0.0,12.8069496154785,70.0299987792969,3.07471776008606,23.3289813995361,0.0,0.0,2.0,3.0,0.0,2.14031529426575,4.99156379699707,0.0,0.0,0.0,8.71275329589844,0.0,0.0,1.70443499088287,31.0,0.0,0.0,0.5,0.577350258827209,0.0,0.371153742074966,0.149364098906517,2.80806040763855,2.0,0.288675129413605,0.0,-0.0248940158635378,1.92166829109192,0.0,310.086273193359,3.0,2.0,0.0,-0.0746820494532585,1.39384686946869,289.183959960938,0.0,0.0,-3.46944695195361e-18,0.288675129413605,0.327326834201813,0.288675129413605,0.0,0.0,0.0248940158635378,0.0,0.0,263.730133056641,0.5,160.229598999023,0.0,0.0,1.0,20.0,0.0,32.0823135375977,0.0,0.602641463279724,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,3.0,3.71997618675232,0.0,2.0,0.0,2.52617335319519,0.0,0.0,2.0773503780365,0.0,1.16618525981903,58.0200004577637,0.788675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,2.70710682868958,38.0499992370605,0.0,1.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0300061777234077,1.41421353816986,0.0,0.0,0.0,-0.0123257851228118,0.70710676908493,0.0,55.1303482055664,0.0,0.0,0.0,-0.00267730373889208,0.0,37.9149513244629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.9173698425293,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.858423948287964,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,2.30384564399719,0.0,0.0955731347203255,10.0833330154419,51.3382377624512,2.87501883506775,3.3950617313385,,22.0907783508301,3.63859963417053,0.0,9.11668109893799,0.0,38.1815567016602,37.060001373291,4.55834054946899,77.8965454101562,,0.0,0.0,1.5625,0.0370370373129845,3.80834031105042,9.46410179138184,20.2299995422363,0.0,0.0,58.8057632446289,,0.222222223877907,3.44343066215515,174.0,0.0,0.0,0.0,3.64273452758789,,1.72171533107758,0.226349651813507,5.46410179138184,0.0,4.97606754302979,0.860857665538788,-0.00179769203532487,5.154700756073,7.01965713500977,991.575927734375,,0.0,0.383553832769394,-0.111216224730015,4.97606754302979,1146.26867675781,0.0962037816643715,6.0,-0.0553342513740063,2.87293410301208,0.764585077762604,1.15470051765442,0.0,,-4.31625630881172e-06,1.65868926048279,6.0,1599.27185058594,0.200000002980232,1551.85754394531,0.829344630241394,0.0,0.0,60.0,0.222222223877907,752.326538085938,,0.395747035741806,0.384815126657486,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.25,102.0,0.0,0.0,0.0,9.1254653930664,0.015625,0.0,0.0
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.349509388208389,0.0,0.0,10.0,11.4944448471069,0.179766267538071,5.76000022888184,1.0,10.1906356811523,0.0936020165681839,1.0,6.74183320999146,0.0,11.218207359314,439.029998779297,3.3705108165741,9.21792888641357,0.0,0.0,2.0,7.0,0.0,2.60667157173157,7.98312759399414,32.6699981689453,0.0,0.0,6.83064794540405,0.0,0.0,0.993149876594543,146.0,0.0,1.0,1.31037068367004,0.78147441148758,1.0,0.413965612649918,0.242552220821381,4.66390228271484,1.39247667789459,0.55258584022522,0.187882915139198,-0.122617870569229,3.83817052841187,0.34552201628685,399.307891845703,0.0,1.0,0.15982511639595,-0.03256731107831,2.17532134056091,390.847686767578,0.0222222227603197,0.0,0.0492390729486942,1.07868528366089,0.523718357086182,0.696923434734344,0.0,0.0,-0.00333867105655372,0.581224262714386,0.0,404.295654296875,0.428571432828903,308.289916992188,0.485702246427536,0.0,1.0,38.0,0.16666667163372,239.66650390625,1.0,0.848367989063263,0.0,0.0,3.0,0.0,0.0,0.0,0.721124768257141,0.0,0.75,98.0,0.0,2.85128545761108,0.0,0.0,0.0,1.75441062450409,2.0
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,1.13761103153229,0.25,0.0383675172924995,21.043478012085,31.6839733123779,1.59590184688568,8.90909099578857,1.0,27.7901458740234,2.02821898460388,0.0,12.5916547775269,2.0,43.4582748413086,1015.09997558594,6.91943359375,45.1969032287598,0.0,0.0,5.0,5.5,0.0555555559694767,4.86213111877441,17.7840919494629,71.5199966430664,0.0,0.0,52.2169647216797,0.0,0.124002821743488,3.09367704391479,1082.0,0.0,0.0,4.84461307525635,4.56718683242798,4.0,2.24543881416321,0.465274930000305,10.6284465789795,8.86262512207031,6.19432258605957,1.54535627365112,-0.204728439450264,10.2648763656616,9.86476612091064,1154.609375,0.0,4.0,0.897377729415894,0.0219641383737326,6.90275955200195,1345.15515136719,0.401316970586777,4.0,0.0942933037877083,5.49538612365723,0.588813781738281,2.72697305679321,1.0,0.0,-0.0348346643149853,4.86656904220581,5.0,1871.46203613281,0.444444447755814,2122.20458984375,3.78215932846069,0.288675129413605,2.0,112.0,2.03072142601013,2102.1337890625,0.0,0.848777830600739,0.114049226045609,0.851455628871918,2.0,1.44224953651428,0.908560276031494,0.0,0.16666667163372,0.0,0.800000011920929,309.0,0.0,3.57098054885864,0.0,3.53277564048767,0.020833333954215,1.555304646492,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,4.0,27.1382598876953,0.0,1.33333337306976,0.0,8.85521221160889,0.0,0.0,3.97903060913086,0.0,26.1382598876953,4.03000020980835,1.96396100521088,0.0,0.0,0.0,0.0,,0.0,2.22692251205444,3.5773503780365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,1.73205077648163,0.0,0.0,0.0,-0.109680347144604,1.73205077648163,0.0,177.885971069336,3.0,0.0,0.0,0.0365601144731045,0.0,151.20263671875,0.0,0.0,0.0,0.0,0.841697573661804,0.577350258827209,0.0,0.0,0.0,0.0,0.0,105.975578308105,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.623540103435516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.55616307258606,0.0,0.0,12.0,32.3282470703125,1.85827910900116,6.50887584686279,1.0,18.4596481323242,1.70772552490234,1.0,9.85902404785156,0.0,29.260311126709,493.040008544922,5.6350998878479,30.0654010772705,0.0,0.0,5.0,5.32544374465942,0.0,4.38782167434692,9.56047821044922,60.6300010681152,0.0,0.0,21.4668483734131,0.0,0.0,3.27570009231567,224.0,2.0,0.0,0.94494080543518,1.40652620792389,0.0,2.03264260292053,0.125866040587425,5.61259078979492,2.48111128807068,1.65096294879913,1.07721483707428,-0.0807284787297249,4.52505731582642,1.36094164848328,1025.51806640625,1.0,3.0,0.389019966125488,0.0329166315495968,3.05285143852234,1062.30139160156,0.252089321613312,0.0,-0.0232883598655462,1.92534029483795,0.730686962604523,0.810617208480835,0.0,0.0,-0.0205881763249636,0.897568464279175,1.0,1200.66345214844,0.428571432828903,1105.21606445312,0.40824830532074,0.0,0.0,48.0,0.272165536880493,844.357788085938,0.0,0.84084701538086,0.167705103754997,0.117851130664349,2.0,0.0,0.0,0.0,0.516459047794342,0.0,0.75,120.0,0.0,3.06562209129333,0.0,0.333333343267441,0.0,1.81712055206299,0.0
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,0.0,4.0,5.49444532394409,0.0,3.0,0.0,3.85826516151428,0.0,0.0,2.04912781715393,0.0,2.719651222229,37.0299987792969,0.774596691131592,1.55346596240997,1.0,0.0,0.0,4.0,0.0,0.264541238546371,3.41421365737915,58.6100006103516,0.0,1.0,0.0,0.0,0.0,0.0666666701436043,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117822125554085,1.91421353816986,0.0,0.0,0.0,-0.082187831401825,1.0,0.0,66.9199447631836,0.0,0.0,0.0,0.0266071762889624,0.5,52.6293716430664,0.0,0.0,-0.00333040975965559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.8359870910645,0.333333343267441,13.6284637451172,0.0,0.0,0.0,10.0,0.0,0.0,1.0,0.609120011329651,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,14.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.243120849132538,0.0,0.0226804614067078,9.09090900421143,12.5489377975464,0.226925730705261,4.79289960861206,0.0,11.9962759017944,0.218472510576248,1.0,6.41035461425781,5.0,14.7707452774048,331.019989013672,3.46116042137146,10.9962759017944,0.0,0.0,2.0,3.78698229789734,0.102062076330185,2.26585531234741,8.10444831848145,26.2999992370605,0.0,0.0,7.99627590179443,0.0,0.0721687823534012,1.28492319583893,174.0,1.0,0.0,7.73231601715088,0.721687853336334,1.0,0.759200513362885,0.275741517543793,5.2876935005188,4.81370401382446,0.760310351848602,0.492039620876312,-0.174935668706894,4.47523307800293,0.953232765197754,471.269958496094,0.0,1.0,0.172968089580536,0.0635732114315033,2.87701010704041,497.648498535156,0.0736740306019783,1.0,-0.0248928684741259,2.04485034942627,0.201184466481209,0.61237245798111,1.0,1.0,-0.00212037307210267,1.65869188308716,5.0,576.957153320312,0.428571432828903,452.118377685547,0.739859580993652,0.0,0.0,48.0,0.421097666025162,288.307525634766,0.0,0.722136378288269,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.75,120.0,0.0,1.16253924369812,0.0,0.333333343267441,0.0320750139653683,1.0,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.898287653923035,0.0,0.0414355918765068,12.0714282989502,37.3448333740234,1.40006458759308,5.77777767181396,1.0,27.6194343566895,1.67760372161865,0.0,9.65240097045898,0.0,32.3978004455566,659.070007324219,6.06197643280029,31.7766342163086,0.0,0.0,6.0,3.27272725105286,0.0883883461356163,4.24890756607056,10.4413108825684,51.3800010681152,0.0,0.0,36.2866058349609,1.0,0.139419376850128,2.8706750869751,301.0,0.0,0.5,6.77558326721191,2.18041300773621,1.0,2.23238754272461,0.475796908140182,6.72649192810059,0.0,3.36681795120239,1.5621166229248,-0.399710416793823,5.48896408081055,4.10933446884155,652.746704101562,2.0,7.0,0.717804193496704,0.346750259399414,4.25565433502197,702.064270019531,0.31220617890358,0.0,-0.089303694665432,3.30588698387146,0.378565520048141,0.946923434734344,0.0,1.0,-0.291282176971436,2.48761653900146,0.0,867.816711425781,0.428571432828903,894.075805664062,1.12009978294373,0.144337564706802,1.0,64.0,0.492799282073975,759.905883789062,0.0,0.719819486141205,0.0862803980708122,0.27629292011261,0.0,0.0,0.0,0.0,0.0,0.5,0.75,149.0,0.0,0.0,0.0,0.0,0.0484365150332451,0.0,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.227266326546669,0.0,0.0,11.0,14.0433835983276,0.248860046267509,5.625,1.0,11.8548192977905,0.179323434829712,2.0,6.61131620407104,0.0,14.9889516830444,374.049987792969,3.17647862434387,10.8821125030518,2.0,0.0,0.0,7.90123462677002,0.0,2.25717997550964,8.85337162017822,73.129997253418,0.0,0.0,10.9928302764893,0.0,0.0,0.877904295921326,184.0,2.0,1.0,1.0,0.89516818523407,1.0,0.499600201845169,0.359595775604248,5.01974439620972,2.82842707633972,1.13807117938995,0.220643550157547,-0.144698187708855,4.7059178352356,1.10848152637482,397.461730957031,0.0,2.0,0.0713865458965302,-0.0191472489386797,2.11058974266052,398.048126220703,0.0427730940282345,0.0,0.0491924658417702,1.54044008255005,0.335260391235352,1.10517168045044,0.0,0.0,-0.226598292589188,0.872779250144958,0.0,438.204193115234,0.428571432828903,345.830230712891,0.272165536880493,0.0,2.0,44.0,0.272165536880493,306.242279052734,1.0,0.826529085636139,0.0,0.0,2.0,0.814325273036957,0.0,0.0,0.5,0.0,0.75,109.0,0.0,0.894427180290222,0.0,0.333333343267441,0.0,0.942809045314789,0.0
+InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,9.42050743103027,0.0,0.312004715204239,17.3553714752197,410.322814941406,15.6546773910522,6.24567461013794,0.0,72.8740768432617,24.5328044891357,0.0,23.7530002593994,1.0,135.748153686523,109.089996337891,12.1651744842529,425.907409667969,0.0,0.0,0.0,2.8125,0.0823979601264,11.0477504730225,16.0579605102539,0.0,0.0,0.0,452.860137939453,0.0,0.414201349020004,12.5988855361938,810.0,0.0,0.0,0.0,5.91898965835571,0.0,7.89288759231567,0.157341122627258,9.6793155670166,3.91398096084595,9.18735599517822,5.20942163467407,-0.0117328427731991,9.3587875366211,14.4307022094727,3490.31176757812,0.0,0.0,3.16333961486816,-0.0509879812598228,8.71073913574219,4189.7197265625,1.61117732524872,11.0,-0.0173803828656673,6.39242315292358,2.41041254997253,2.04077744483948,2.0,0.0,-0.00905924383550882,4.7121639251709,10.0,6209.20849609375,0.444444447755814,6969.6337890625,3.05596089363098,0.0,0.0,112.0,1.65764534473419,5796.02587890625,0.0,0.765878617763519,1.75433719158173,0.999692857265472,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,297.0,0.0,0.0,0.0,21.7772998809814,0.0336671955883503,0.0,0.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,0.0,0.0,8.0,24.9744453430176,0.0,7.0,0.0,12.2318429946899,0.0,0.0,5.91271066665649,0.0,12.5281553268433,169.039993286133,3.25826787948608,9.6779441833496,0.0,0.0,2.0,7.19999980926514,0.0,1.4711502790451,6.24264049530029,18.4599990844727,0.0,0.0,8.56765842437744,0.0,0.0,0.83491849899292,84.0,0.0,0.0,2.52506470680237,0.0,0.0,0.445177972316742,0.463006407022476,3.91421365737915,0.0,0.0,0.175297290086746,-0.335939317941666,2.41421365737915,0.0,271.484558105469,2.0,4.0,0.0944911167025566,0.0628999620676041,1.45710682868958,246.446624755859,0.0535714291036129,0.0,0.162590682506561,0.853553414344788,0.0,0.0,0.0,2.0,-0.225994199514389,0.478553384542465,0.0,208.866516113281,0.428571432828903,172.696441650391,0.25,0.0,0.0,26.0,0.125,133.565765380859,0.0,0.705103993415833,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.75,74.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,0.85537314414978,0.0,0.0335447043180466,16.0555553436279,22.1778411865234,1.1070761680603,8.22684288024902,1.0,20.7682266235352,1.09820675849915,0.0,10.165828704834,3.0,26.4323196411133,919.070007324219,5.56530714035034,29.7924003601074,2.0,0.0,4.0,4.56599283218384,0.0680413842201233,3.6428234577179,13.5436058044434,89.870002746582,0.0,0.0,30.7883968353271,1.0,0.126679942011833,2.55233263969421,618.0,0.0,0.516397774219513,7.36638021469116,2.39111232757568,2.0,1.69061100482941,0.379887402057648,8.63375854492188,8.0069055557251,3.65876579284668,1.00296807289124,-0.128604546189308,6.98676156997681,4.87816905975342,954.350341796875,0.0,4.0,0.506050169467926,-0.167151227593422,5.45494270324707,1076.61901855469,0.284815698862076,3.0,0.116942562162876,4.41096067428589,0.360325306653976,0.969416081905365,0.0,0.0,0.0397315360605717,3.36733889579773,6.0,1407.56750488281,0.444444447755814,1487.86584472656,2.06219673156738,0.0,0.0,82.0,1.32175493240356,1270.50952148438,0.0,0.830240726470947,0.0666599869728088,0.287457466125488,1.0,0.99135160446167,0.25,0.0,0.0,0.0,0.800000011920929,244.0,0.0,1.27478933334351,0.0,1.65096366405487,0.0240562614053488,0.965489387512207,0.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.502757966518402,0.0,0.043919637799263,8.10000038146973,19.6216793060303,0.537419259548187,3.40828394889832,0.0,13.2248544692993,0.427615135908127,0.0,5.70700454711914,4.0,18.6744976043701,106.040000915527,2.98305225372314,20.0064849853516,0.0,0.0,0.0,1.99111115932465,0.0833333358168602,2.1157214641571,7.56047773361206,34.1399993896484,0.0,0.0,17.3102626800537,0.0,0.131445854902267,1.36876165866852,114.0,0.0,0.0,3.96540641784668,1.49826681613922,2.0,0.80453473329544,0.0910036116838455,4.71521425247192,4.29827976226807,2.17455840110779,0.396142452955246,0.00467242067679763,4.16961240768433,2.13370633125305,449.754547119141,1.0,0.0,0.125693514943123,-0.0326237194240093,3.03412985801697,494.746337890625,0.0343719236552715,2.0,-0.0436793453991413,2.33534574508667,0.265480935573578,0.705118358135223,0.0,0.0,0.0265223737806082,1.34171581268311,6.0,612.896240234375,0.400000005960464,500.190124511719,0.565641164779663,0.0,0.0,46.0,0.240562617778778,235.378311157227,0.0,0.569743454456329,0.0530159994959831,0.232307806611061,0.0,0.5,0.0,0.0,0.0,0.0,0.666666686534882,76.0,0.0,0.0,0.0,1.0,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.144337564706802,0.0,0.0160375069826841,6.125,8.7199764251709,0.138888895511627,3.11111116409302,0.0,8.52617359161377,0.096225045621395,0.0,4.46410179138184,5.0,9.49855613708496,200.020004272461,2.44935870170593,7.66474103927612,0.0,0.0,0.0,1.79999995231628,0.102062076330185,1.51036298274994,5.81999111175537,38.0499992370605,0.0,1.0,3.4985556602478,1.0,0.0721687823534012,0.940455734729767,64.0,0.0,0.0,6.08364343643188,0.492799282073975,0.0,0.534377872943878,0.0130144907161593,3.9318516254425,3.04182171821594,0.594861328601837,0.303561210632324,-0.00283014448359609,2.91228413581848,0.492799282073975,358.678344726562,0.0,0.0,0.0641500279307365,-0.0030921611469239,2.30209517478943,374.542022705078,0.0185185186564922,1.0,-0.000550071068573743,1.59538793563843,0.0833333358168602,0.20412415266037,0.0,0.0,-3.40748665621504e-05,1.10517168045044,6.0,420.941925048828,0.400000005960464,301.018035888672,0.348461717367172,0.0,0.0,34.0,0.144337564706802,107.514770507812,0.0,0.788102447986603,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.666666686534882,60.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.182246178388596,0.0,0.0,11.0,12.4944448471069,0.207735031843185,8.10000038146973,1.0,11.2458248138428,0.211535513401031,0.0,7.54531621932983,0.0,11.218207359314,674.030029296875,4.42924308776855,11.3289251327515,0.0,0.0,4.0,6.40000009536743,0.0,2.74241948127747,8.52709770202637,32.6699981689453,0.0,0.0,10.3289251327515,0.0,0.0,1.65503239631653,188.0,0.0,1.0,6.12046384811401,0.492799282073975,1.0,0.874708950519562,0.0583857148885727,5.34606504440308,0.0,0.594861328601837,0.580877065658569,-0.0322742648422718,3.55873084068298,0.55258584022522,451.663146972656,0.0,6.0,0.271750599145889,0.0289574041962624,2.509202003479,442.697601318359,0.111803397536278,0.0,-0.0211941730231047,1.53818440437317,0.100000001490116,0.20412415266037,0.0,0.0,-0.00434306636452675,1.07014954090118,0.0,445.069641113281,0.5,412.456115722656,0.564968049526215,0.0,4.0,40.0,0.144337564706802,345.194702148438,1.0,0.672103881835938,0.0,0.0,2.0,0.0,0.0,0.0,0.125,0.0,1.0,116.0,0.0,3.65134453773499,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.372280240058899,0.0,0.0335307456552982,11.0769233703613,15.2689142227173,0.330740511417389,5.671875,0.0,14.3565425872803,0.331461280584335,1.0,7.3581485748291,4.0,18.0485763549805,469.040008544922,3.91196870803833,16.0485763549805,2.0,0.0,2.0,4.15224933624268,0.0833333358168602,2.62585759162903,9.6817979812622,64.8499984741211,1.0,0.0,11.4948320388794,1.0,0.117851130664349,1.48331451416016,284.0,1.0,0.0,4.88359355926514,1.21448707580566,0.0,0.830141961574554,0.203630536794662,6.21954536437988,6.69682168960571,1.28025674819946,0.562403619289398,-0.0840930491685867,5.26619672775269,1.51184463500977,617.910217285156,0.0,1.0,0.244280084967613,-0.0318643823266029,3.69594192504883,665.317321777344,0.0926776006817818,2.0,0.0246256161481142,2.49744319915771,0.301184475421906,0.81649661064148,1.0,0.0,0.00821152422577143,2.04044008255005,5.0,806.4755859375,0.444444447755814,689.923950195312,1.23429620265961,0.0,0.0,58.0,0.647568464279175,464.832824707031,1.0,0.9082652926445,0.0,0.0,1.0,0.111111111938953,0.0,0.0,0.0,0.0,0.800000011920929,173.0,0.0,0.846259415149689,0.0,0.793700516223907,0.0277777779847383,0.987950623035431,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0539949238300323,0.0,0.0,6.0,12.0081768035889,0.0,2.22222232818604,0.0,7.32714033126831,0.0,2.0,2.5118579864502,0.0,11.3312282562256,5.03999996185303,1.0059289932251,10.0081768035889,0.0,0.0,0.0,3.0,0.0,0.520821630954742,5.154700756073,0.0,0.0,0.0,0.0,0.0,0.0,0.142857149243355,29.0,2.0,0.0,0.0,1.33333337306976,0.0,0.0,0.3345066010952,2.64273452758789,0.0,0.0,0.0,-0.111502200365067,2.48803377151489,0.0,55.0831069946289,0.0,0.0,0.0,-0.1672533005476,1.33333337306976,52.2674255371094,0.0,0.0,0.111502200365067,0.0,0.0714285746216774,0.666666686534882,0.0,0.0,0.0,0.0,0.0,53.1347694396973,0.333333343267441,28.408899307251,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.515426516532898,0.00510204071179032,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.5,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.232675105333328,0.0,0.0237628296017647,7.11111116409302,10.5489377975464,0.208409935235977,3.23966932296753,,9.99627590179443,0.169471442699432,0.0,5.16486310958862,4.0,12.3283681869507,217.020004272461,2.65734648704529,10.3283681869507,,0.0,0.0,2.0,0.0833333358168602,1.69802534580231,6.69023466110229,29.4599990844727,0.0,,4.66418409347534,,0.142258897423744,1.0724231004715,90.0,0.0,0.0,3.30192732810974,0.901047587394714,,0.58222097158432,0.205934926867485,4.3256983757019,5.65685415267944,0.937443673610687,0.347453951835632,-0.100861392915249,3.53414583206177,1.06903564929962,366.640869140625,,0.0,0.117238402366638,0.0023791769053787,2.7127788066864,391.148651123047,0.0226804614067078,2.0,-0.00613918621093035,1.73736357688904,0.142576977610588,0.492799282073975,0.0,,-0.0500536113977432,1.37377345561981,6.0,466.898284912109,0.5,352.550903320312,0.686886727809906,0.0,0.0,40.0,0.117851130664349,137.953765869141,,0.815545678138733,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.200000002980232,1.0,77.0,0.0,1.15470051765442,0.0,0.333333343267441,0.0277777779847383,0.63245552778244,0.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,1.9916273355484,0.0,0.171335071325302,12.4567470550537,47.1749382019043,2.9832911491394,4.34911251068115,1.0,27.6350154876709,3.666170835495,2.0,10.6995363235474,4.0,75.3890151977539,201.070007324219,6.04374742507935,42.1041107177734,0.0,0.0641500279307365,0.0,2.48828125,0.347716152667999,7.10094261169434,11.9222850799561,62.6800003051758,0.0,0.0,39.1493873596191,0.0,0.615596115589142,3.29388976097107,405.0,2.0,0.0,3.96540641784668,3.06982517242432,2.0,2.54415130615234,0.436678647994995,7.39966535568237,6.87156677246094,5.29395484924316,1.84061539173126,-0.261816471815109,7.7590389251709,8.15641498565674,1365.7646484375,3.0,0.0,0.98825889825821,0.110318750143051,5.42431783676147,1611.15539550781,0.641666293144226,2.0,0.0260087978094816,4.68657207489014,3.46349477767944,2.35380864143372,2.0,0.0,-0.228164657950401,3.92355966567993,4.0,2272.47412109375,0.428571432828903,1974.83276367188,2.06961703300476,0.353553384542465,0.0,86.0,1.42892241477966,1635.98510742188,0.0,0.865123093128204,0.103087343275547,0.36982524394989,0.0,0.25,0.0,0.0,0.0,0.0,0.75,183.0,0.0,0.0,0.0279508493840694,4.24264049530029,0.117107070982456,0.0,0.0
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,2.33882617950439,0.63245552778244,0.301487296819687,19.7530860900879,30.0068016052246,3.05313563346863,7.93499994277954,1.0,30.1552925109863,3.0152735710144,3.0,14.2337827682495,0.0,45.8666915893555,1900.06994628906,8.3823356628418,55.0207138061523,2.0,0.19245009124279,5.0,3.70408153533936,0.383276641368866,6.64001226425171,18.1898708343506,96.3000030517578,0.0,0.0,53.9104270935059,0.0,0.594116032123566,5.20849990844727,1297.0,5.0,0.0,6.79064464569092,6.14030265808105,2.0,3.59655332565308,0.852550268173218,11.9012327194214,17.0301761627197,9.12922191619873,2.1889111995697,-0.433201193809509,10.8681240081787,10.1778497695923,1778.20104980469,0.0,6.0,1.39405238628387,-0.023308115079999,10.0932712554932,2116.36743164062,0.880340337753296,0.0,0.0416607372462749,7.70803689956665,1.03051054477692,2.11449432373047,3.0,2.0,0.0394603759050369,5.21671295166016,2.0,3054.9130859375,0.333333343267441,3172.7265625,3.9629693031311,0.117851130664349,4.0,134.0,2.98981118202209,3077.3896484375,0.0,0.67370331287384,0.255121737718582,0.97556185722351,1.0,1.28049027919769,0.0,0.0,0.200000002980232,1.90000247955322,0.5,396.0,0.0,3.2093026638031,0.127240225672722,7.17539262771606,0.225366085767746,3.49456715583801,2.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0322748608887196,0.0,0.0,6.0,7.90892601013184,0.0322748608887196,3.20000004768372,0.0,6.16246128082275,0.0,0.0,3.56256866455078,0.0,7.21349287033081,114.029998779297,1.67351281642914,3.49827718734741,1.0,0.0,2.0,5.33333349227905,0.0,0.738165259361267,4.99156379699707,53.310001373291,0.0,0.0,2.49827718734741,0.0,0.0,0.281056076288223,32.0,1.0,0.0,0.0,0.288675129413605,0.0,0.136718511581421,0.251423269510269,2.77005553245544,0.5,0.288675129413605,0.0,-0.215733915567398,2.18252205848694,0.0,139.028106689453,0.0,1.0,0.0,0.121631443500519,0.866025388240814,124.140464782715,0.0,0.0,-0.0234279092401266,0.577350258827209,0.0456435456871986,0.40824830532074,0.0,1.0,-0.00818125810474157,0.0,0.0,112.48445892334,0.5,67.5381774902344,0.0,0.0,0.0,20.0,0.0,37.2463722229004,0.0,0.56314617395401,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,1.0,31.0,0.0,1.0,0.0,0.0,0.0,0.333333343267441,0.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,0.0,4.0,4.35998821258545,0.0,3.0,0.0,3.16618514060974,0.0,1.0,2.23167061805725,0.0,2.16618514060974,24.0100002288818,0.920530200004578,1.16618525981903,0.0,0.0,0.0,4.0,0.0,0.333223581314087,3.41421365737915,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0912870913743973,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.097551591694355,1.91421353816986,0.0,0.0,0.0,-0.0246754568070173,1.0,0.0,80.1797943115234,0.0,0.0,0.0,-0.0208298843353987,0.5,62.993824005127,0.0,0.0,-0.00327045749872923,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,38.3469696044922,0.333333343267441,15.285120010376,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.749796628952026,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,14.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.94381725788116,0.0,0.0,6.0,36.8510131835938,0.0,2.22222232818604,0.0,12.8069496154785,0.0,0.0,5.69027423858643,0.0,29.2324562072754,19.0400009155273,2.95194792747498,34.8510131835938,0.0,0.0,2.0,3.0,0.0,2.99647283554077,5.154700756073,0.0,0.0,0.0,0.0,0.0,0.0,1.71428573131561,29.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.20918470621109,2.64273452758789,0.0,0.0,0.0,-0.0697282329201698,2.48803377151489,0.0,362.415679931641,4.0,0.0,0.0,-0.104592353105545,1.33333337306976,350.808044433594,0.0,0.0,0.0697282329201698,0.0,0.857142865657806,0.666666686534882,0.0,0.0,0.0,0.0,0.0,342.378082275391,0.333333343267441,172.777877807617,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.592591524124146,0.551020383834839,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.5,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,0.0,4.0,4.71997594833374,0.0,3.0,0.0,3.69235849380493,0.0,0.0,3.0,0.0,2.33237051963806,109.019996643066,1.25,1.0,0.0,0.0,0.0,4.0,0.0,0.5,3.41421365737915,24.0599994659424,1.0,0.0,0.0,2.0,0.0,0.25,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0673389583826065,1.91421353816986,0.0,0.0,0.0,-0.0168347395956516,1.0,0.0,96.5375137329102,0.0,0.0,0.0,-0.0336694791913033,0.5,75.2305450439453,0.0,0.0,0.0168347395956516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.8227005004883,0.333333343267441,20.8609142303467,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.49215430021286,0.0,0.0,2.0,0.0,0.0,0.0,0.333333343267441,0.0,0.5,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,1.69828367233276,0.0,0.193665519356728,17.4156379699707,27.0978755950928,2.65164566040039,6.95749998092651,0.0,28.6604595184326,3.36120462417603,1.0,12.6391267776489,12.0,43.763298034668,1129.0400390625,7.52967071533203,48.317195892334,2.0,0.0680413842201233,0.0,3.02140307426453,0.492833852767944,5.71003770828247,16.7338409423828,66.7600021362305,0.0,0.0,47.9851036071777,0.0,0.861536383628845,4.31972551345825,1164.0,1.0,0.0,17.0366878509521,4.69902896881104,1.0,3.20492029190063,0.378451496362686,11.6090278625488,25.5196952819824,8.4784049987793,2.32557106018066,-0.21822714805603,10.7621765136719,13.1987810134888,1788.55285644531,0.0,0.0,1.33225119113922,0.0759906694293022,9.4680528640747,2205.14819335938,0.825172066688538,6.0,-0.0209609065204859,8.2356071472168,0.717335224151611,1.80543994903564,4.0,1.0,0.00423676846548915,7.29465103149414,14.0,3354.70263671875,0.5,3632.486328125,5.15149354934692,0.0680413842201233,0.0,134.0,3.75248956680298,3387.58374023438,0.0,0.678455889225006,0.190074488520622,0.611773610115051,0.0,0.348119169473648,0.0,0.0,0.0,0.721124768257141,1.0,394.0,0.0,0.0,0.0255155190825462,6.37087631225586,0.148728296160698,0.0,0.0
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.257363170385361,0.0,0.0160375069826841,8.10000038146973,11.4944448471069,0.257582873106003,4.0,0.0,10.8582649230957,0.206043154001236,1.0,5.35852861404419,5.0,13.2179288864136,234.029998779297,2.86609601974487,12.7162055969238,1.0,0.0,0.0,2.28571438789368,0.102062076330185,1.81873166561127,7.39734125137329,58.6100006103516,0.0,1.0,8.32892513275146,0.0,0.0589255653321743,1.15427267551422,121.0,1.0,0.0,6.08364343643188,1.08925569057465,0.0,0.661759674549103,0.099979281425476,4.8425350189209,4.74510288238525,1.33925569057465,0.377105087041855,-0.0604820139706135,3.78362226486206,1.37377345561981,460.383422851562,0.0,0.0,0.106610611081123,0.0150372451171279,3.09851837158203,494.198852539062,0.0430331490933895,1.0,-0.00462723290547729,2.03653573989868,0.133333340287209,0.402368932962418,1.0,0.0,7.84504300099798e-05,1.41711032390594,5.0,588.390625,0.5,489.249664306641,0.569035589694977,0.0,0.0,44.0,0.319035589694977,271.269897460938,1.0,0.824745535850525,0.0166666675359011,0.117851130664349,0.0,0.0,0.0,1.0,0.0,0.0,1.0,90.0,0.0,0.0,0.0,1.0,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,1.22168064117432,0.0,0.218667790293694,13.0050001144409,19.9089260101318,1.7175041437149,5.17479181289673,1.0,21.2179279327393,1.9637246131897,1.0,10.0512342453003,7.0,31.0482978820801,783.030029296875,5.87382888793945,31.4352073669434,1.0,0.078567422926426,1.0,2.40000009536743,0.37359693646431,4.50619506835938,12.6983060836792,40.5400009155273,0.0,0.0,24.660737991333,0.0,0.619346439838409,3.32010507583618,590.0,1.0,0.0,9.72837352752686,3.42143082618713,1.0,2.44508051872253,0.167921483516693,8.66470336914062,17.9952964782715,5.02519607543945,1.68647444248199,-0.0559106990695,8.04429340362549,6.83550786972046,1214.70654296875,0.0,1.0,1.01064896583557,-0.0341699831187725,7.00023889541626,1457.87768554688,0.663553297519684,5.0,0.0136532988399267,5.66181039810181,0.564284384250641,1.29794895648956,4.0,0.0,-0.0104576088488102,4.6181435585022,8.0,2120.61108398438,0.444444447755814,1998.58044433594,3.27479839324951,0.0,1.0,98.0,2.62443423271179,1520.55810546875,0.0,0.865038931369781,0.116837978363037,0.480313450098038,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.800000011920929,276.0,0.0,1.26940941810608,0.0441941730678082,5.9316611289978,0.153896108269691,1.4816472530365,0.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.952288031578064,0.0,0.0828964710235596,8.10000038146973,33.4982490539551,1.34548366069794,2.93877553939819,0.0,16.0213966369629,1.3047057390213,0.0,7.1337308883667,2.0,26.0427951812744,106.040000915527,3.64421582221985,29.927339553833,0.0,0.0,0.0,1.75,0.0555555559694767,3.03394603729248,7.72361469268799,26.0200004577637,0.0,1.0,36.1596565246582,0.0,0.222222223877907,1.88746237754822,110.0,0.0,0.0,0.5,2.00613451004028,0.0,1.37034583091736,0.103236570954323,4.60906076431274,5.11154460906982,2.69851565361023,0.525758147239685,-0.012208541855216,4.39026069641113,3.27736973762512,691.164611816406,3.0,0.0,0.312152802944183,-0.0266903396695852,3.34344482421875,768.861328125,0.0272772368043661,4.0,-0.0425612591207027,2.35571956634521,0.588477849960327,0.952529728412628,0.0,0.0,0.0172219071537256,1.30466866493225,6.0,999.722778320312,0.400000005960464,836.970642089844,0.69780433177948,0.0,0.0,48.0,0.111111111938953,367.911956787109,0.0,0.600180268287659,0.0944911167025566,0.272165536880493,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,76.0,0.0,0.0,0.0,3.53277564048767,0.020833333954215,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.01162731647491,0.0,0.0745281279087067,8.10000038146973,10.3599882125854,0.882540822029114,2.93877553939819,0.0,10.1661853790283,1.17420744895935,0.0,6.73205089569092,2.0,14.3323707580566,439.010009765625,3.44337558746338,13.498556137085,0.0,0.0,3.0,1.75,0.0555555559694767,2.79305505752563,7.72361469268799,26.0200004577637,0.0,1.0,6.33237028121948,0.0,0.222222223877907,1.88237142562866,111.0,0.0,0.0,0.333333343267441,2.15380668640137,0.0,0.982852399349213,0.0189050417393446,4.60906076431274,5.65685415267944,2.17273211479187,0.630813658237457,-0.00777870789170265,4.380539894104,3.37359476089478,575.280090332031,0.0,0.0,0.205973982810974,-0.00169519090559334,3.42994904518127,632.276123046875,0.0328614637255669,4.0,0.000671955232974142,2.10210156440735,0.516346037387848,0.942809045314789,3.0,0.0,0.0014538960531354,1.57683420181274,3.0,832.702697753906,0.400000005960464,699.80517578125,0.601579308509827,0.0,0.0,48.0,0.111111111938953,288.913543701172,0.0,0.509430050849915,0.131445854902267,0.333333343267441,3.0,0.0,0.0,0.0,0.766309440135956,0.0,0.666666686534882,80.0,0.0,2.44948983192444,0.0,3.30192732810974,0.020833333954215,5.42161178588867,0.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.38675689697266,0.0,0.0955731347203255,12.0714282989502,54.4726943969727,3.18857359886169,4.24489784240723,0.0,25.0318050384521,4.06783056259155,0.0,9.93317699432373,0.0,42.2883987426758,14.0799999237061,4.92348861694336,81.9136734008789,0.0,0.0,0.0,2.02040815353394,0.0370370373129845,4.0654501914978,11.0414514541626,34.1399993896484,0.0,0.0,78.7167434692383,0.0,0.206568524241447,3.62600493431091,268.0,0.0,0.0,0.0,3.83057880401611,2.0,2.02002215385437,0.229722589254379,6.37478542327881,0.0,6.0276346206665,1.01001107692719,0.0272514652460814,6.11695098876953,8.44773578643799,1083.04675292969,5.0,0.0,0.458130538463593,-0.0752719342708588,5.3014235496521,1269.25231933594,0.13349212706089,6.0,-0.122439339756966,3.83057880401611,0.801852881908417,1.4066948890686,0.0,0.0,-0.0322349928319454,2.21158576011658,6.0,1798.45141601562,0.333333343267441,1833.33618164062,1.1485595703125,0.0,0.0,70.0,0.42459636926651,1116.6455078125,0.0,0.488642752170563,0.394132077693939,0.683855593204498,0.0,0.5,0.0,0.0,0.0,0.0,0.5,128.0,0.0,0.0,0.0,9.1254653930664,0.015625,0.0,0.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.420848786830902,0.0,0.0,5.0,28.1382598876953,0.0,2.25,0.0,9.85521221160889,0.0,2.0,4.47903060913086,0.0,17.5679664611816,5.03000020980835,2.07722210884094,17.4255065917969,0.0,0.0,0.0,4.0,0.0,1.62483763694763,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,0.742307484149933,18.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0976628810167313,2.27005553245544,1.0,0.0,0.0,-0.0319355763494968,1.80209517478943,0.0,250.480194091797,3.0,0.0,0.0,-0.0436616763472557,0.81649661064148,224.30989074707,0.0,0.0,0.0267658121883869,0.0,0.371153742074966,0.40824830532074,0.0,0.0,0.0,0.0,0.0,188.053802490234,0.333333343267441,72.2740325927734,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.601798951625824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,19.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,1.00509333610535,0.0,0.0,12.0,101.614059448242,1.10625565052032,5.61224508285522,0.0,23.6337184906006,1.08679091930389,0.0,9.44039058685303,0.0,27.9620876312256,397.059997558594,5.6267523765564,47.3452606201172,4.0,0.0,2.0,3.515625,0.0,3.71944761276245,9.723614692688,80.9199981689453,0.0,0.0,41.906608581543,0.0,0.0,2.78131771087646,206.0,0.0,0.0,0.200000002980232,2.47916269302368,0.0,1.40377366542816,0.443036794662476,5.54011106491089,3.61440801620483,2.86081576347351,0.695703029632568,-0.026647724211216,4.48929786682129,3.16954231262207,681.130615234375,0.0,2.0,0.35623100399971,-0.243061184883118,3.91238260269165,706.594787597656,0.214285716414452,0.0,0.00106764759402722,1.7799928188324,0.382951110601425,0.856304705142975,0.0,0.0,0.00247908150777221,0.753101885318756,0.0,827.613708496094,0.428571432828903,817.472778320312,0.268245965242386,0.0,4.0,50.0,0.0555555559694767,606.471252441406,0.0,0.721703469753265,0.0766553282737732,0.383276641368866,0.0,1.66881787776947,0.0,0.0,0.0,0.0,0.75,114.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,1.02373147010803,0.0,0.218667790293694,12.055401802063,18.1344566345215,1.57566940784454,4.93827152252197,0.0,19.6644630432129,1.79495334625244,1.0,9.64298629760742,7.0,28.3841133117676,752.02001953125,5.69331121444702,25.6644630432129,1.0,0.078567422926426,1.0,2.419753074646,0.37359693646431,4.33439064025879,11.8280630111694,32.5900001525879,0.0,0.0,21.9965553283691,0.0,0.628175258636475,3.06816649436951,513.0,1.0,0.0,9.72837352752686,2.3773558139801,0.0,2.38791012763977,0.134301453828812,8.23718357086182,17.9952964782715,4.29504156112671,1.6376713514328,-0.0770390778779984,7.67665481567383,5.76007175445557,1155.05725097656,0.0,1.0,0.970469951629639,0.0131463687866926,6.07788133621216,1376.18273925781,0.622137665748596,5.0,0.00584734976291656,5.5815896987915,0.522997319698334,1.21787130832672,4.0,0.0,-0.018114160746336,4.52099752426147,8.0,1981.28759765625,0.444444447755814,1804.4970703125,3.18392443656921,0.0,1.0,92.0,2.46687150001526,1383.19506835938,1.0,0.889400243759155,0.0797588974237442,0.191638320684433,1.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,261.0,0.0,1.26940941810608,0.0441941730678082,5.9316611289978,0.153896108269691,1.4816472530365,0.0
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.570414543151855,0.0,0.0,9.0,25.1999759674072,0.546750724315643,4.83950614929199,0.0,12.5676584243774,0.59486597776413,0.0,7.24494934082031,0.0,14.2318429946899,328.029998779297,4.04616928100586,17.7674465179443,0.0,0.0,4.0,4.5,0.0,2.6831374168396,7.27602100372314,9.22999954223633,0.0,0.0,9.90347480773926,0.0,0.0,1.76840019226074,100.0,0.0,0.0,0.25,0.910683631896973,0.0,0.614792108535767,0.268622517585754,4.20190715789795,2.30940103530884,0.902368903160095,0.372521251440048,-0.0949278473854065,3.26254224777222,0.922589004039764,426.856536865234,2.0,2.0,0.0874817743897438,-0.152585357427597,2.19858479499817,417.704132080078,0.0,0.0,0.155173391103745,1.02022004127502,0.333333343267441,0.577350258827209,0.0,1.0,-0.00501362141221762,0.569035589694977,0.0,441.519622802734,0.5,362.271209716797,0.117851130664349,0.0,2.0,34.0,0.0,267.556091308594,0.0,0.837581992149353,0.0,0.0,2.0,0.0,0.0,0.0,0.25,0.0,1.0,72.0,0.0,1.41421353816986,0.0,0.5,0.0,2.30940103530884,0.0
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,1.15856325626373,0.0,0.145443856716156,13.4320983886719,22.3122978210449,1.46273601055145,5.32544374465942,1.0,21.3220348358154,1.59013366699219,0.0,8.94528102874756,0.0,32.283260345459,884.090026855469,5.19533109664917,35.1358375549316,4.0,0.078567422926426,2.0,2.55999994277954,0.326092690229416,3.9709734916687,12.5769853591919,141.300003051758,0.5,0.0,29.1673641204834,2.0,0.601661562919617,2.87000226974487,496.0,1.0,1.0,0.200000002980232,3.43322372436523,0.0,1.90305685997009,0.764472544193268,8.04091262817383,4.27112150192261,5.33153676986694,1.16443407535553,-0.429035246372223,7.34548091888428,7.08817863464355,907.697875976562,0.0,2.0,0.610032260417938,0.161953657865524,6.39535140991211,1070.31323242188,0.29176852107048,0.0,-0.234380409121513,5.02612113952637,0.55485999584198,1.34810972213745,0.0,1.0,0.157591789960861,3.58379697799683,0.0,1516.79711914062,0.444444447755814,1430.97229003906,2.41229176521301,0.0,3.0,88.0,1.35123538970947,1107.89123535156,0.0,0.800910890102386,0.111196331679821,0.437684178352356,0.0,1.24381601810455,0.0,1.0,0.0,1.24080646038055,0.800000011920929,240.0,0.25,0.0,0.0453609228134155,5.9316611289978,0.115754850208759,0.0,0.0
+InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.852615058422089,0.0,0.073350615799427,12.4567470550537,18.268913269043,0.868088901042938,5.10416650772095,0.0,17.9965553283691,0.989021480083466,0.0,8.51322937011719,6.0,25.9931087493896,601.039978027344,4.75063180923462,27.100040435791,2.0,0.0,0.0,2.83111119270325,0.136082768440247,3.54718971252441,11.7067422866821,92.5,0.0,2.0,17.660737991333,0.0,0.350732952356339,2.39420700073242,440.0,0.0,0.0,5.46963167190552,3.11453151702881,0.0,1.44647336006165,0.153069943189621,7.57538747787476,15.0080585479736,3.48781371116638,0.99657428264618,-0.0342711210250854,7.05539989471436,4.9586329460144,966.334899902344,0.0,0.0,0.502102375030518,-0.0672850757837296,5.94414329528809,1112.6123046875,0.245594993233681,6.0,0.0277267191559076,4.03467750549316,0.462432771921158,1.27614235877991,2.0,0.0,0.00826995726674795,3.39886808395386,10.0,1516.52697753906,0.444444447755814,1439.82458496094,2.18593811988831,0.0,0.0,82.0,1.32471287250519,983.597290039062,0.0,0.76200532913208,0.070810928940773,0.416666656732559,0.0,0.142857149243355,0.0,0.0,0.0,0.0,0.800000011920929,230.0,0.0,0.0,0.0,5.26933193206787,0.0481125228106976,0.0,0.0
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.433609813451767,0.0,0.0252291187644005,14.0625,18.6833953857422,0.541820108890533,7.34999990463257,0.0,17.660737991333,0.450009286403656,1.0,9.56467533111572,4.0,23.0445728302002,849.039978027344,5.3227481842041,20.1590156555176,1.0,0.0,3.0,5.77777767181396,0.0833333358168602,3.55871200561523,11.9662551879883,58.560001373291,0.0,0.0,19.9886741638184,1.0,0.117851130664349,1.92988407611847,517.0,1.0,0.0,4.95188188552856,1.40857458114624,1.0,1.28148639202118,0.387063324451447,7.61339235305786,8.87303447723389,2.32139992713928,0.699812471866608,-0.155296474695206,6.64584970474243,2.29936194419861,782.694763183594,0.0,2.0,0.357243090867996,-0.00184348598122597,4.2727255821228,846.2294921875,0.205837965011597,2.0,-0.111889742314816,3.63410830497742,0.406117677688599,1.10517168045044,0.0,1.0,0.0677135810256004,2.32232642173767,6.0,1036.89685058594,0.454545468091965,936.106262207031,1.4312196969986,0.0,2.0,72.0,1.03165686130524,787.4296875,0.0,0.829270720481873,0.0,0.0,2.0,0.25,0.0,0.0,0.090909093618393,0.251976311206818,0.833333313465118,260.0,0.0,2.53432321548462,0.0,1.74020218849182,0.0277777779847383,1.77172791957855,0.0
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.613253593444824,0.0,0.0649764463305473,12.4567470550537,17.8544330596924,0.60065895318985,5.55765581130981,0.0,18.1627388000488,0.643736004829407,0.0,8.6817512512207,7.0,25.3254795074463,660.039978027344,4.83367490768433,23.6854667663574,0.0,0.0,0.0,3.49519896507263,0.151374712586403,3.46182107925415,11.5436058044434,87.2900009155273,0.0,3.0,15.7162055969238,0.0,0.326454192399979,2.17405438423157,474.0,0.0,0.0,6.64601612091064,2.30230164527893,0.0,1.28828120231628,0.167521744966507,7.64786720275879,12.8742036819458,2.67227935791016,0.85411274433136,-0.058197483420372,6.99524545669556,3.68958640098572,913.366271972656,0.0,0.0,0.352294057607651,-0.0253850612789392,5.50887489318848,1025.1259765625,0.173916861414909,5.0,-0.0238990858197212,3.90935230255127,0.398974478244781,1.16832792758942,0.0,1.0,-0.0223735794425011,3.31661820411682,12.0,1340.40197753906,0.5,1194.51867675781,1.87282335758209,0.0,0.0,80.0,1.18877732753754,822.327270507812,0.0,0.902016699314117,0.0277777779847383,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,1.0,257.0,0.0,0.0,0.0,2.94815921783447,0.0518340393900871,0.0,0.0
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,1.91560888290405,0.0,0.152568072080612,13.0050001144409,50.3999519348145,1.77332270145416,4.83555555343628,0.0,29.1353168487549,2.30344223976135,0.0,11.6614713668823,4.0,48.2706336975098,270.059997558594,6.39368438720703,65.4706115722656,0.0,0.0,0.0,2.40000009536743,0.16666667163372,5.25902843475342,12.861442565918,18.4599990844727,0.0,0.0,42.8632583618164,0.0,0.536491930484772,3.85741233825684,571.0,0.0,0.0,1.53261888027191,3.86641621589661,0.0,2.19124722480774,0.523164927959442,8.54171371459961,12.8930206298828,4.97002696990967,1.61290204524994,-0.147959813475609,8.36366748809814,8.09933853149414,1362.29150390625,4.0,0.0,0.932097136974335,-0.22543115913868,7.18527793884277,1614.326171875,0.555804252624512,8.0,-0.067031167447567,5.54163694381714,0.890355944633484,1.60947573184967,0.0,2.0,0.0605561919510365,5.05364370346069,0.0,2323.45483398438,0.444444447755814,2298.24780273438,3.56174755096436,0.0,12.0,100.0,2.5759220123291,1653.79333496094,0.0,,0.242063492536545,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,280.0,0.0,0.0,0.0,9.51926708221436,0.0520833320915699,0.0,0.0
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,20.1084079742432,0.0,11.9094018936157,13.4399995803833,98.9020080566406,44.4492645263672,2.22222232818604,0.0,44.8494644165039,89.2619247436523,0.0,16.7471828460693,0.0,116.025581359863,205.110000610352,9.37359142303467,273.047332763672,0.0,0.894337594509125,0.0,0.449999988079071,3.57286286354065,12.0342350006104,16.0773506164551,17.0699996948242,0.0,0.0,258.300506591797,0.0,10.947527885437,15.3058862686157,604.0,1.0,0.0,0.0,18.0511207580566,1.0,13.9175109863281,0.650667309761047,9.15470027923584,0.0,39.6188278198242,11.7746887207031,0.113576859235764,11.5013885498047,78.5701141357422,3548.76123046875,10.0,0.0,8.83083152770996,-0.149102911353111,14.3867511749268,5266.41943359375,5.95126962661743,0.0,-0.709297060966492,13.2141017913818,4.87904167175293,4.49102544784546,0.0,0.0,0.187556475400925,11.3249454498291,1.0,10314.2861328125,0.333333343267441,10821.19921875,8.67335605621338,0.644337594509125,1.0,164.0,5.88321208953857,5272.8779296875,0.0,0.496642678976059,6.60338497161865,5.66212558746338,0.0,0.0,0.0,0.0,0.0,0.0,0.5,221.0,0.0,0.0,0.941946685314178,0.0,3.82886695861816,0.0,0.0
+InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,2.91689682006836,2.13808989524841,0.0477074943482876,28.2387504577637,36.6468124389648,2.63524985313416,13.1852550506592,0.0,35.6567344665527,1.97200894355774,2.0,19.3888626098633,8.0,50.8698577880859,3497.06005859375,10.9468851089478,53.3097457885742,2.0,0.0,6.0,9.29156303405762,0.170103460550308,9.30609321594238,23.777811050415,93.0599975585938,0.0,0.0,41.6530113220215,0.0,0.194434314966202,5.6122579574585,3480.0,2.0,0.0,20.2350521087646,7.19754362106323,2.0,3.18227863311768,0.661913633346558,15.0265111923218,19.7639865875244,6.27667570114136,1.94806671142578,-0.331661283969879,14.2792291641235,6.6810188293457,1931.24096679688,0.0,6.0,1.03894066810608,0.0240117516368628,10.8674459457397,2176.9736328125,0.72589898109436,4.0,0.00728317257016897,6.69744825363159,2.28796982765198,3.35184407234192,2.0,2.0,-0.0270747188478708,5.40111112594604,10.0,2895.67626953125,0.470588237047195,2864.17553710938,3.52831888198853,0.40824830532074,4.0,158.0,2.76169943809509,2478.244140625,0.0,0.883366346359253,0.261453151702881,1.52992963790894,4.0,0.720292091369629,0.0,0.0,0.782973527908325,0.984731912612915,0.888888895511627,837.0,0.0,7.41517496109009,0.0,3.33102440834045,0.0561312772333622,3.50616240501404,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.429558366537094,0.0,0.0438152849674225,6.125,8.35998821258545,0.323895931243896,2.51999998092651,0.0,8.16618537902832,0.286372244358063,0.0,4.88675117492676,4.0,10.3323707580566,233.009994506836,2.61602544784546,8.49855613708496,0.0,0.0,1.0,1.48760330677032,0.0833333358168602,1.85658800601959,5.98312759399414,26.0200004577637,0.0,1.0,2.16618514060974,0.0,0.16666667163372,1.18846142292023,60.0,0.0,0.0,3.96540641784668,1.13807117938995,0.0,0.586787641048431,0.0158196594566107,3.80453038215637,4.29827976226807,1.04044008255005,0.330187529325485,-0.00656501203775406,3.23902487754822,1.13807117938995,388.408355712891,0.0,0.0,0.087630569934845,0.00125011580530554,2.54033637046814,412.381530761719,0.0160375069826841,2.0,-0.00265463534742594,1.50166130065918,0.227670907974243,0.471404522657394,1.0,0.0,5.97015277890023e-05,1.02437734603882,5.0,494.454864501953,0.25,354.897430419922,0.333333343267441,0.0,0.0,36.0,0.0833333358168602,78.6523818969727,0.0,0.513675391674042,0.0481125228106976,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,54.0,0.0,1.3731781244278,0.0,1.0,0.0277777779847383,1.41421353816986,0.0
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.948082387447357,0.0,0.0696903541684151,10.0833330154419,29.3344326019287,1.09116661548615,3.80622839927673,0.0,16.7338447570801,1.3230996131897,1.0,7.35529947280884,2.0,26.5779724121094,157.050003051758,3.75500011444092,30.8616981506348,1.0,0.0,0.0,2.25,0.0555555559694767,2.97611165046692,9.30096530914307,63.3199996948242,0.0,1.0,28.8221950531006,0.0,0.198741674423218,1.93597447872162,184.0,1.0,0.0,0.5,2.41046333312988,1.0,1.18255412578583,0.272572845220566,5.51974439620972,5.67623996734619,3.39291405677795,0.738050639629364,-0.107843726873398,5.32084846496582,4.89040517807007,724.361877441406,2.0,0.0,0.228746086359024,0.0329131819307804,3.87790775299072,820.535339355469,0.0710627138614655,4.0,-0.0566328763961792,2.92609214782715,0.531864583492279,1.18624353408813,1.0,0.0,-0.099249705672264,2.07476544380188,5.0,1097.31689453125,0.400000005960464,998.400329589844,0.778800189495087,0.0,0.0,58.0,0.417763590812683,603.584655761719,0.0,0.517878711223602,0.101337566971779,0.350732952356339,0.0,0.5,0.0,0.0,0.0,0.0,0.666666686534882,100.0,0.0,0.0,0.0,5.45069169998169,0.020833333954215,0.0,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.206806227564812,0.0,0.0248451996594667,6.125,9.54893779754639,0.16243277490139,2.51999998092651,,8.66418361663818,0.137870818376541,0.0,4.20382833480835,4.0,11.3283681869507,140.020004272461,2.27456378936768,10.1028366088867,,0.0,0.0,1.48760330677032,0.0833333358168602,1.48871433734894,5.98312759399414,40.4599990844727,0.0,,2.66418385505676,,0.16666667163372,0.881731867790222,60.0,0.0,0.0,3.96540641784668,1.13807117938995,,0.464163094758987,0.121545106172562,3.80453038215637,4.29827976226807,1.04044008255005,0.259390205144882,-0.0249763056635857,3.23902487754822,1.13807117938995,310.432037353516,,0.0,0.0496903993189335,-0.0598856881260872,2.54033637046814,331.359985351562,0.00555555569007993,2.0,0.0249763056635857,1.50166130065918,0.129099443554878,0.471404522657394,0.0,,-0.000886865018401295,1.02437734603882,6.0,393.240386962891,0.25,277.594329833984,0.333333343267441,0.0,0.0,36.0,0.0833333358168602,60.4979057312012,,0.460381209850311,0.0166666675359011,0.16666667163372,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.333333343267441,54.0,0.0,0.0,0.0,1.0,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.43682649731636,0.0,0.0385360643267632,9.09090900421143,13.6289024353027,0.44450169801712,3.59999990463257,0.0,12.6054878234863,0.444592177867889,0.0,5.65046167373657,3.0,17.4357643127441,214.050003051758,2.90413928031921,16.6854667663574,0.0,0.0,0.0,2.21453285217285,0.0680413842201233,2.07536292076111,8.43072128295898,86.1800003051758,0.0,2.0,13.2938442230225,0.0,0.175366476178169,1.25118947029114,148.0,0.0,0.0,1.65096366405487,1.85140001773834,2.0,0.718813240528107,0.0961242616176605,5.10906076431274,5.85380077362061,2.5294976234436,0.427555739879608,0.00465727504342794,4.80337953567505,3.35758996009827,481.759552001953,0.0,0.0,0.120613142848015,-0.0179443098604679,3.37654876708984,535.915954589844,0.0325636155903339,3.0,-0.0474402830004692,2.50549149513245,0.281375914812088,0.993793487548828,0.0,0.0,-0.0189049802720547,1.89818668365479,6.0,692.737670898438,0.400000005960464,587.988159179688,0.653482377529144,0.0,0.0,52.0,0.307529658079147,319.478485107422,0.0,0.524660468101501,0.0322748608887196,0.232307806611061,0.0,0.5,0.0,0.0,0.0,0.0,0.666666686534882,89.0,0.577350258827209,0.0,0.0,1.65096366405487,0.0240562614053488,0.0,0.0
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.165842562913895,0.0,0.0160375069826841,9.09090900421143,12.8544330596924,0.166254609823227,4.79289960861206,0.0,12.1906356811523,0.151855111122131,0.0,5.83396482467651,5.0,15.1316614151001,290.040008544922,3.13429045677185,11.5781946182251,1.0,0.0,0.0,3.78698229789734,0.102062076330185,1.96463215351105,8.10444831848145,68.1399993896484,1.0,0.0,7.99683284759521,2.0,0.0721687823534012,1.09902834892273,174.0,1.0,0.0,6.08364343643188,0.721687853336334,0.0,0.652855813503265,0.143486276268959,5.2876935005188,3.58146524429321,0.760310351848602,0.406144082546234,-0.0931023955345154,4.47523307800293,0.953232765197754,497.767272949219,0.0,0.0,0.123376287519932,-0.0065089357085526,2.87701010704041,526.741943359375,0.0527128130197525,1.0,0.0442484207451344,2.04485034942627,0.139235034584999,0.61237245798111,0.0,0.0,-0.00935067422688007,1.65869188308716,6.0,608.406494140625,0.428571432828903,478.929138183594,0.739859580993652,0.0,0.0,48.0,0.421097666025162,311.624237060547,0.0,0.646376430988312,0.0,0.0,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.75,120.0,0.0,0.0,0.0,0.333333343267441,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,0.573776125907898,0.0,0.0619459673762321,9.55102062225342,15.9343976974487,0.745739877223969,4.02216053009033,1.0,16.5753059387207,0.703365445137024,2.0,6.98155975341797,1.0,22.3229007720947,328.070007324219,3.72411274909973,21.5998039245605,0.0,0.117851130664349,0.0,1.77514791488647,0.219416096806526,2.55646896362305,9.25914859771729,84.2300033569336,3.20884418487549,0.0,18.3226222991943,2.0,0.329943060874939,1.77726233005524,229.0,0.0,2.00685381889343,0.25,1.95502305030823,1.0,1.17343592643738,0.320334553718567,6.3256983757019,2.62074136734009,3.19790649414062,0.627199828624725,-0.253942877054214,5.33512830734253,4.05203819274902,655.051574707031,0.0,1.0,0.302488088607788,0.173949792981148,4.75503921508789,764.899475097656,0.147017642855644,3.0,-0.107535518705845,3.82666730880737,0.268401712179184,0.674534440040588,0.0,0.0,0.0567683950066566,2.72473883628845,1.0,1052.49780273438,0.5,900.181640625,1.70034193992615,0.0,0.0,66.0,1.08760070800781,655.017700195312,1.0,0.693839132785797,0.0488361045718193,0.219821989536285,1.0,0.0,0.0,0.0,0.0,0.0,1.0,133.0,0.0,0.447213590145111,0.0441941730678082,2.38110160827637,0.0562950782477856,1.04004192352295,0.0
+InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,1.37897574901581,0.0,0.127887472510338,19.7530860900879,30.7267780303955,1.73463225364685,8.34714031219482,0.0,30.7645034790039,2.08953762054443,4.0,13.0786542892456,4.0,45.4483299255371,921.090026855469,7.28076982498169,47.0299873352051,1.0,0.117851130664349,0.0,4.46597480773926,0.264777004718781,5.50932645797729,18.1374645233154,,0.0,0.0,43.2504653930664,0.0,0.550861835479736,3.80561757087708,1651.0,2.0,0.534522473812103,5.98351621627808,4.72995758056641,4.0,2.55776834487915,0.746505558490753,11.8630809783936,15.4732446670532,6.78565692901611,1.70460772514343,-0.285902768373489,11.2472867965698,9.65364742279053,1458.4208984375,0.0,0.0,0.92842161655426,-0.0137495622038841,9.15330028533936,1727.84191894531,0.524735271930695,5.0,-0.358891546726227,7.35732412338257,0.726524353027344,2.07798218727112,1.0,0.0,0.40580952167511,5.84061431884766,9.0,2452.73608398438,0.5,2449.11645507812,3.96495199203491,0.0,0.0,132.0,2.62149906158447,2064.31567382812,0.0,0.812007784843445,0.115050777792931,0.611664891242981,1.0,1.39667236804962,0.111111111938953,0.0,0.0,0.795638740062714,1.0,574.0,0.0,1.38000857830048,0.0340206921100616,7.68827152252197,0.0763120427727699,1.97465336322784,3.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.228824555873871,0.0,0.0,6.0,7.13445711135864,0.0707106813788414,3.20000004768372,0.0,5.719651222229,0.0,0.0,4.10153388977051,0.0,5.66446256637573,166.020004272461,1.98426699638367,4.8303689956665,1.0,0.0,2.0,3.0,0.0,1.18882751464844,4.99156379699707,32.5900001525879,0.0,0.0,1.33209192752838,0.0,0.0,0.682377934455872,31.0,1.0,0.0,0.0,0.577350258827209,0.0,0.0707106813788414,0.0238622296601534,2.80806040763855,1.0,0.288675129413605,0.0,0.00603731954470277,1.92166829109192,0.0,184.655426025391,0.0,1.0,0.0,-0.0113967172801495,1.39384686946869,168.299468994141,0.0,0.0,-0.00616778479889035,0.288675129413605,0.15811388194561,0.288675129413605,0.0,0.0,-0.000403932470362633,0.0,1.0,157.388046264648,0.5,99.636474609375,0.0,0.0,1.0,20.0,0.0,19.2929401397705,1.0,0.743645429611206,0.0,0.0,2.0,0.0,0.0,0.0,0.333333343267441,0.0,1.0,29.0,0.0,1.41421353816986,0.0,0.0,0.0,1.41421353816986,0.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.380551904439926,0.0,0.0252291187644005,10.0833330154419,13.9089260101318,0.477492660284042,4.88888883590698,0.0,13.1624612808228,0.459032356739044,1.0,6.87196969985962,4.0,17.0480194091797,397.029998779297,3.75086307525635,16.9928302764893,1.0,0.0,2.0,2.77777767181396,0.0833333358168602,2.27777886390686,8.97469139099121,53.310001373291,0.0,0.0,15.6565818786621,0.0,0.107038088142872,1.4420211315155,197.0,1.0,0.0,4.50879764556885,1.43877148628235,0.0,0.943641483783722,0.244370818138123,5.75321865081787,6.5518536567688,2.21943998336792,0.557740330696106,-0.117517873644829,4.74108362197876,2.64912605285645,582.609008789062,0.0,1.0,0.215496212244034,-0.00101930182427168,3.48364186286926,638.148132324219,0.0779455080628395,2.0,-0.0862112641334534,2.84321355819702,0.186996042728424,0.636082768440247,1.0,1.0,0.127139896154404,2.00118160247803,5.0,799.304443359375,0.5,747.610229492188,1.02576541900635,0.0,0.0,54.0,0.440898448228836,533.525817871094,0.0,0.825389325618744,0.0331477746367455,0.20412415266037,1.0,0.0,0.0,0.0,0.0,0.25,1.0,112.0,0.0,1.39104044437408,0.0,2.38110160827637,0.0277777779847383,0.766309440135956,0.0
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.566248655319214,0.0,0.0684653222560883,9.09090900421143,12.9089260101318,0.67358535528183,4.13265323638916,1.0,12.4948320388794,0.678319931030273,1.0,6.96238088607788,0.0,15.7710237503052,466.029998779297,3.69664263725281,14.9928302764893,0.0,0.0,2.0,2.5,0.0833333358168602,2.74740242958069,8.26758480072021,,0.0,0.0,10.7711162567139,0.0,0.131445854902267,1.78940272331238,156.0,2.0,0.0,3.53277564048767,1.43842041492462,1.0,1.17254662513733,0.376165568828583,5.23638200759888,3.94154000282288,1.82261753082275,0.717824399471283,-0.267198204994202,4.41738939285278,2.19912981987,542.871154785156,0.0,3.0,0.312392085790634,0.122123941779137,3.42564511299133,591.317565917969,0.0929336994886398,0.0,-0.126084014773369,2.33118844032288,0.3673355281353,0.6910440325737,1.0,1.0,0.18632735311985,1.68361985683441,1.0,735.8369140625,0.5,624.479797363281,0.810840666294098,0.0,1.0,50.0,0.376645386219025,377.978912353516,0.0,0.977522909641266,0.0170103460550308,0.117851130664349,2.0,0.0,0.0,0.0,0.16666667163372,0.5,1.0,101.0,0.0,2.27918553352356,0.0,1.0,0.0456435456871986,1.3731781244278,1.0
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.626533687114716,0.0,0.0259728021919727,9.09090900421143,17.847728729248,0.567628145217896,4.13265323638916,0.0,13.1683406829834,0.567660868167877,2.0,7.22801208496094,3.0,18.4479904174805,331.029998779297,3.91264510154724,17.0043106079102,0.0,0.0,1.0,2.5,0.0833333358168602,2.68522787094116,8.26758480072021,75.5400009155273,0.0,0.0,12.8381261825562,0.0,0.107038088142872,1.71044015884399,156.0,1.0,0.0,2.62074136734009,1.4851268529892,0.0,0.957914292812347,0.118569627404213,5.23638200759888,6.4474196434021,1.61731803417206,0.611454904079437,-0.0509822368621826,4.44497632980347,1.99326038360596,683.455139160156,0.0,1.0,0.288109511137009,-0.00488124089315534,3.34352946281433,738.35546875,0.107496738433838,2.0,0.0150541979819536,2.30885934829712,0.342325538396835,0.70412415266037,1.0,0.0,-0.0526616796851158,1.78176558017731,3.0,908.342224121094,0.5,791.508361816406,0.893471002578735,0.0,1.0,50.0,0.454638779163361,507.843444824219,0.0,0.757948756217957,0.0559016987681389,0.16666667163372,1.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,101.0,0.0,1.43721640110016,0.0,1.65096366405487,0.0215165745466948,0.877205312252045,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.392278760671616,0.0,0.0423489958047867,11.484375,16.4944458007812,0.454688489437103,5.91499996185303,0.0,17.0520210266113,0.462386935949326,0.0,8.05161476135254,9.0,21.3292026519775,466.029998779297,4.63823175430298,19.6612949371338,0.0,0.0,0.0,3.5,0.185395404696465,3.12918663024902,10.5102252960205,41.4599990844727,0.200000002980232,0.0,14.1627397537231,1.0,0.19001992046833,2.03517818450928,408.0,0.0,0.0,11.3306121826172,1.30585181713104,1.0,1.29377436637878,0.073395237326622,7.38134145736694,10.1704950332642,1.79898548126221,0.855744063854218,-0.00834529846906662,6.0347375869751,2.14255714416504,813.424011230469,0.0,0.0,0.347172290086746,-0.0181333404034376,4.93508815765381,907.79736328125,0.18889881670475,3.0,-0.00537424627691507,3.76968121528625,0.241202265024185,0.61237245798111,0.0,0.0,-0.0232508424669504,3.02161502838135,12.0,1140.24304199219,0.5,998.515747070312,1.68752896785736,0.0,0.0,72.0,1.10703253746033,713.195434570312,1.0,0.916371881961823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,240.0,0.0,0.0,0.0,0.965489387512207,0.0598527938127518,0.0,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.48582935333252,0.0,0.0550550147891045,7.11111116409302,17.4327297210693,0.461769163608551,2.72222232818604,0.0,11.2841081619263,0.50458174943924,0.0,5.5206446647644,3.0,16.5682163238525,184.029998779297,2.88233089447021,14.9282035827637,0.0,0.0,0.0,1.70414197444916,0.0680413842201233,2.20967483520508,6.85337114334106,52.0400009155273,0.0,2.0,8.72638034820557,0.0,0.20412415266037,1.28393113613129,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.726155757904053,0.0605827607214451,4.19837713241577,5.85380077362061,1.55802857875824,0.444296807050705,-0.0120040671899915,3.87279200553894,2.07593297958374,496.256896972656,1.0,0.0,0.13738726079464,-0.0129032032564282,2.86036610603333,538.678894042969,0.00801875349134207,3.0,-0.00937795545905828,1.81676292419434,0.355648905038834,0.760079681873322,0.0,0.0,-0.00886305514723063,1.33160018920898,6.0,672.976928710938,0.400000005960464,512.916015625,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,180.876937866211,0.0,0.60877937078476,0.0277777779847383,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,0.0,0.0,1.65096366405487,0.0240562614053488,0.0,0.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.27824130654335,0.0,0.0,9.0,10.9089260101318,0.297906488180161,4.83950614929199,0.0,9.27311706542969,0.158441662788391,0.0,5.75527381896973,0.0,10.7710237503052,289.029998779297,3.05344557762146,10.660737991333,0.0,0.0,2.0,3.55555558204651,0.0,1.71437311172485,7.27602100372314,34.1399993896484,0.0,0.0,8.494553565979,0.0,0.0,1.0364955663681,96.0,1.0,0.0,1.65096366405487,1.08925569057465,2.0,0.583597242832184,0.0521444082260132,4.21874380111694,2.38110160827637,1.20710682868958,0.218873172998428,-0.00174343504477292,3.20102000236511,0.804737865924835,325.473388671875,0.0,2.0,0.0,-0.00744068343192339,2.12665247917175,321.606689453125,0.0,0.0,-0.0075646466575563,1.37965285778046,0.12855489552021,0.5,0.0,0.0,-0.00805394724011421,0.537457466125488,2.0,337.726470947266,0.400000005960464,301.876861572266,0.0,0.0,2.0,34.0,0.0,191.92448425293,0.0,0.785702764987946,0.0152145158499479,0.16666667163372,2.0,0.5,0.0,0.0,0.200000002980232,0.0,0.666666686534882,63.0,0.0,2.80396580696106,0.0,0.0,0.0,0.81649661064148,1.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0527046285569668,0.0,0.0,3.20000004768372,6.54893827438354,0.0,1.0,0.0,5.99627590179443,0.0,0.0,2.84702563285828,0.0,3.66418385505676,101.019996643066,1.65710175037384,3.10656094551086,1.0,0.0,2.0,0.639999985694885,0.0,1.13791596889496,3.69867062568665,32.7599983215332,0.0,0.0,0.0,0.0,0.0,0.439337313175201,17.0,0.0,0.0,0.5,0.20412415266037,0.0,0.105409257113934,0.277053087949753,2.4318516254425,2.0,0.0,0.0,-0.100388512015343,1.85162401199341,0.0,108.833946228027,0.0,2.0,0.0,-0.0761098116636276,0.98559856414795,114.96305847168,0.0,0.0,0.0379717871546745,0.40824830532074,0.117851130664349,0.20412415266037,0.0,1.0,0.0,0.0,0.0,65.0820922851562,0.333333343267441,32.9785003662109,0.0,0.0,1.0,22.0,0.0,0.0,0.0,0.607325255870819,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.5,25.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,2.73944330215454,0.0,0.245634317398071,23.6586894989014,32.8723449707031,3.91983461380005,10.5433883666992,0.0,33.3246421813965,5.15105819702148,2.0,18.1737003326416,0.0,48.8698577880859,3677.05004882812,11.2594976425171,51.6492881774902,1.0,0.0,4.0,6.0357141494751,0.179152488708496,9.3550271987915,21.1290283203125,72.8300018310547,0.0,0.0,50.8661346435547,0.0,0.516591250896454,6.93497276306152,2246.0,3.0,0.0,7.78499889373779,4.76005983352661,2.0,5.06989574432373,0.620561122894287,13.7780961990356,26.1195201873779,7.66808891296387,3.79962778091431,-0.307272553443909,12.8519191741943,10.5091991424561,2088.47900390625,0.0,6.0,2.59690475463867,0.0921952575445175,10.1912679672241,2457.00122070312,1.77381491661072,0.0,-0.183417841792107,8.52895259857178,1.41102302074432,2.3577835559845,1.0,2.0,0.0991506651043892,6.49790143966675,3.0,3468.18408203125,0.461538463830948,3710.44653320312,4.94518232345581,0.0,9.0,150.0,3.43841361999512,3424.6171875,0.0,0.742508113384247,0.211724609136581,0.419363737106323,4.0,0.382096260786057,0.0,0.0,0.905443370342255,1.25992107391357,0.857142865657806,609.0,0.0,6.32910251617432,0.0,14.3701467514038,0.105379417538643,8.75294589996338,3.0
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.622966289520264,0.0,0.0416649766266346,10.0833330154419,18.7281532287598,0.608342826366425,3.3950617313385,0.0,14.6595106124878,0.623713552951813,0.0,5.66655826568604,0.0,23.3190212249756,124.059997558594,2.83327913284302,32.7017288208008,0.0,0.0,0.0,1.5625,0.0370370373129845,2.08327913284302,9.46410179138184,52.0400009155273,0.0,2.0,21.2149410247803,0.0,0.222222223877907,1.33128607273102,174.0,0.0,0.0,0.0,3.64273452758789,0.0,0.670612394809723,0.349991887807846,5.46410179138184,0.0,4.97606754302979,0.332821518182755,-0.00840282440185547,5.154700756073,7.01965713500977,428.145843505859,0.0,0.0,0.12077809125185,-0.160521671175957,4.97606754302979,493.655242919922,0.0181029047816992,6.0,-0.0930194854736328,2.87293410301208,0.333319813013077,1.15470051765442,0.0,0.0,0.00797213707119226,1.65868926048279,6.0,686.674499511719,0.200000002980232,664.532165527344,0.829344630241394,0.0,0.0,60.0,0.222222223877907,321.656311035156,0.0,0.588118672370911,0.0724116191267967,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.25,102.0,0.0,0.0,0.0,9.1254653930664,0.015625,0.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.642356038093567,0.0,0.0455728359520435,11.0769233703613,16.8178520202637,0.643627762794495,4.48148155212402,,15.5462341308594,0.635187149047852,0.0,6.75947093963623,3.0,21.5420475006104,205.059997558594,3.41554427146912,21.4876613616943,,0.0,1.0,2.72108840942383,0.0680413842201233,2.48500919342041,10.0080718994141,68.2799987792969,0.0,0.0,18.0132789611816,,0.146608799695969,1.60023438930511,240.0,0.0,0.0,1.65096366405487,2.49942326545715,,0.908044517040253,0.115718580782413,6.01974439620972,5.85380077362061,3.04623436927795,0.545857548713684,0.00488941185176373,5.70230436325073,3.673011302948,520.869018554688,,0.0,0.23871710896492,-0.00726375402882695,4.09772968292236,590.211669921875,0.0595029816031456,3.0,-0.00685753207653761,2.92551803588867,0.357958495616913,1.20511829853058,1.0,,-0.0708917006850243,2.08057975769043,5.0,780.119567871094,0.5,712.9287109375,1.45856332778931,0.0,0.0,62.0,0.481853455305099,442.694610595703,,0.547506332397461,0.0604486875236034,0.398974478244781,1.0,1.44224953651428,0.25,0.0,0.0,0.0,1.0,123.0,0.0,1.14471423625946,0.0,1.65096366405487,0.0240562614053488,1.5,0.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.144337564706802,0.0,0.0,5.0,5.0,0.0,2.25,0.0,4.0,0.0,2.0,3.49156379699707,0.0,4.0,124.0,1.55047678947449,2.0,0.0,0.0,1.0,4.0,0.0,1.05047678947449,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,0.348461717367172,18.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.00146101729478687,2.27005553245544,1.0,0.0,0.0,-0.000482969044242054,1.80209517478943,0.0,186.856338500977,0.0,0.0,0.0,-0.000239547895034775,0.81649661064148,163.763259887695,0.0,0.0,-7.99172357801581e-06,0.0,0.20412415266037,0.40824830532074,1.0,0.0,0.0,0.0,1.0,144.089981079102,0.333333343267441,59.185001373291,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.597601294517517,0.0,0.0,1.0,0.0,0.0,0.0,1.14471423625946,0.0,0.5,19.0,0.0,1.88988161087036,0.0,0.0,0.0,2.38110160827637,1.0
+InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,1.01429498195648,0.0,0.0661011636257172,14.9173555374146,29.98166847229,1.33400309085846,6.40582704544067,0.0,25.2806625366211,1.73180627822876,1.0,11.1189002990723,8.0,37.671703338623,709.049987792969,6.41516447067261,42.9723434448242,2.0,0.0,1.0,3.27662110328674,0.170103460550308,4.78530979156494,14.1125192642212,65.1800003051758,0.333333343267441,0.0,37.893138885498,0.0,0.214363172650337,3.21336913108826,727.0,2.0,0.0,8.66304111480713,3.21724486351013,0.0,2.22429800033569,0.37039378285408,9.6478672027588,17.0809097290039,4.68551349639893,1.63042032718658,-0.186526447534561,8.83007526397705,7.57643508911133,1448.38061523438,1.0,0.0,0.91250216960907,-0.111451342701912,7.40545177459717,1713.59143066406,0.525207579135895,4.0,0.172561839222908,5.95521259307861,0.580405831336975,1.36557853221893,2.0,0.0,-0.0873673632740974,5.36437368392944,11.0,2407.62182617188,0.5,2721.72509765625,3.69098973274231,0.0,0.0,106.0,2.66987681388855,2281.57885742188,2.0,0.737652838230133,0.0649522319436073,0.358304977416992,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,277.0,0.0,0.0,0.0,8.80800151824951,0.0561312772333622,0.0,0.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.20412415266037,0.0,0.0,4.16666650772095,6.71997594833374,0.216506347060204,1.63265311717987,0.0,6.66474103927612,0.0,0.0,3.99156379699707,0.0,8.02472877502441,226.020004272461,2.36180734634399,2.0,0.0,0.144337564706802,4.0,0.979591846466064,0.144337564706802,1.62993609905243,4.40577745437622,25.7800006866455,0.5,0.0,0.0,2.0,0.0,1.02604758739471,26.0,0.0,0.0,1.0,0.40824830532074,0.0,0.649519026279449,0.126900359988213,2.8938467502594,1.0,0.433012694120407,0.144337564706802,-0.0846203714609146,2.38962864875793,0.0,240.728927612305,0.0,2.0,0.0,0.0128357857465744,1.64384686946869,249.101669311523,0.0,0.0,0.00833440199494362,1.12993609905243,0.144337564706802,0.288675129413605,0.0,0.0,0.0,0.288675129413605,0.0,279.905395507812,0.333333343267441,68.8050308227539,0.0,0.0,0.0,26.0,0.0,0.0,0.0,0.598579823970795,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,29.0,0.0,0.666666686534882,0.0721687823534012,0.0,0.0721687823534012,1.0,0.0
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,0.864102184772491,0.0,0.0601851865649223,13.4320983886719,18.9089260101318,1.33257591724396,6.80529308319092,0.0,19.3286457061768,1.63378167152405,1.0,10.186375617981,5.0,24.9372081756592,1097.03002929688,6.18834066390991,26.1590156555176,0.0,0.0,1.0,3.48444437980652,0.20412415266037,4.46791315078735,12.0875759124756,,0.0,0.0,27.4318542480469,1.0,0.117851130664349,3.36460781097412,498.0,1.0,0.0,11.120777130127,1.8681206703186,1.0,2.48328709602356,0.349337607622147,8.32569885253906,12.4115562438965,3.36159896850586,1.79604709148407,-0.201580375432968,6.75906276702881,4.75333595275879,1054.17102050781,0.0,4.0,0.84502524137497,0.0535271354019642,5.68933820724487,1203.17687988281,0.519906163215637,1.0,-0.10970252007246,4.62443065643311,0.34552201628685,0.68014669418335,1.0,1.0,0.15883906185627,3.68870615959167,5.0,1579.63537597656,0.5,1601.21801757812,1.93473386764526,0.0,4.0,82.0,1.33747947216034,1420.56274414062,0.0,0.698072254657745,0.0711294487118721,0.189678534865379,1.0,0.0,0.0,0.0,0.0,0.5,1.0,218.0,0.0,1.54030930995941,0.0,4.24264049530029,0.10424380004406,1.27788615226746,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.504617691040039,0.0,0.0,11.0,35.1737976074219,0.386088639497757,4.79289960861206,0.0,24.6407566070557,0.272350877523422,2.0,7.6492862701416,0.0,34.3316535949707,179.070007324219,3.57076072692871,22.4316387176514,0.0,0.0,0.0,4.44444465637207,0.0,2.79270768165588,8.90577697753906,54.5699996948242,0.0,0.0,22.2203903198242,0.0,0.0,1.21125984191895,168.0,1.0,0.0,0.0,2.12078189849854,1.0,0.517270445823669,0.62253075838089,5.03782272338867,1.0,1.92951393127441,0.284269422292709,-0.606948912143707,4.45028877258301,1.3216780424118,341.682891845703,2.0,0.0,0.146458253264427,0.545852959156036,3.03234791755676,340.519897460938,0.0,0.0,-0.253500878810883,1.24069023132324,0.553819298744202,1.33502495288849,0.0,3.0,-0.153742998838425,0.901047587394714,0.0,375.244720458984,0.5,310.168304443359,0.40824830532074,0.176776692271233,0.0,46.0,0.0,243.106704711914,0.0,0.729863286018372,0.0,0.0,2.0,0.0,0.0,0.0,0.25,1.5,1.0,94.0,0.0,0.5,0.0,0.0,0.0,0.400000005960464,1.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.12669742107391,0.0,0.108646027743816,8.10000038146973,122.962066650391,0.96075040102005,3.40828394889832,0.0,21.2263793945312,1.11569237709045,0.0,7.94543743133545,0.0,34.8988609313965,351.040008544922,4.50303983688354,38.2523918151855,1.0,0.117851130664349,4.0,1.99111115932465,0.151374712586403,4.28472709655762,7.56047773361206,38.689998626709,0.0,0.0,27.2384014129639,0.0,0.267528623342514,1.93882322311401,121.0,0.0,0.0,0.5,1.4851268529892,0.0,1.18412029743195,0.448450475931168,4.73638200759888,2.94168281555176,1.58329737186432,0.802286446094513,-0.232230767607689,4.09142303466797,1.59039437770844,649.232971191406,0.0,2.0,0.429510623216629,-0.0793997123837471,3.10194778442383,689.927185058594,0.0621117502450943,0.0,0.088327907025814,2.08992266654968,1.01856088638306,0.70412415266037,0.0,2.0,0.0226432234048843,1.28006839752197,0.0,836.4453125,0.5,590.442687988281,0.835406422615051,0.0,2.0,46.0,0.136082768440247,391.256774902344,0.0,0.485542684793472,0.140859037637711,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.577350258827209,1.0,89.0,0.0,0.447213590145111,0.039283711463213,1.65096366405487,0.050458237528801,1.5,0.0
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.478354722261429,0.0,0.0531596653163433,8.10000038146973,13.0978765487671,0.445083528757095,3.40828394889832,0.0,11.6604595184326,0.467351496219635,0.0,5.48694467544556,0.0,15.6567354202271,310.040008544922,3.16990160942078,15.9838666915894,2.0,0.0,2.0,1.99111115932465,0.0680413842201233,2.32415080070496,7.56047773361206,66.7600021362305,0.0,0.0,8.10283660888672,0.0,0.184195280075073,1.49394929409027,117.0,1.0,0.0,1.14471423625946,1.5738000869751,1.0,0.856784701347351,0.506349146366119,4.73638200759888,5.41988611221313,1.63432478904724,0.554460108280182,-0.115065477788448,4.04189395904541,2.11185693740845,378.825378417969,0.0,3.0,0.192049995064735,-0.268433809280396,3.28412985801697,416.224792480469,0.0339391753077507,0.0,0.139335572719574,2.02984499931335,0.292471557855606,0.675528645515442,0.0,1.0,-0.0224897805601358,1.56730246543884,1.0,519.536376953125,0.5,422.097106933594,0.786590874195099,0.0,3.0,46.0,0.232307806611061,185.882354736328,0.0,0.477938175201416,0.0263523142784834,0.16666667163372,0.0,0.669432938098907,0.0,0.0,0.0,0.908560276031494,1.0,88.0,0.0,0.0,0.0,1.65096366405487,0.0340206921100616,0.0,0.0
+InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,1.4493944644928,0.5,0.0531877316534519,12.4567470550537,18.268913269043,2.14442944526672,5.10416650772095,0.0,18.3289241790771,1.9278998374939,2.0,9.08981895446777,5.0,26.4634742736816,721.039978027344,5.24822664260864,32.6538467407227,2.0,0.0,1.0,2.07999992370605,0.160987630486488,3.72977161407471,11.5960121154785,65.1800003051758,0.5,0.0,30.8710651397705,0.0,0.244569525122643,3.00131630897522,385.0,2.0,0.0,7.47801208496094,3.47784781455994,0.0,2.04045033454895,0.32059434056282,7.71437931060791,7.9133334159851,6.60510015487671,1.1406843662262,-0.212544590234756,6.53385829925537,7.6841197013855,1051.5244140625,0.0,2.0,0.505922913551331,0.159972921013832,6.08689212799072,1240.61218261719,0.262227296829224,1.0,-0.221301794052124,5.18376588821411,0.510998368263245,1.00236427783966,1.0,0.0,0.114645019173622,3.36784696578979,5.0,1771.33215332031,0.428571432828903,1914.24694824219,1.9000962972641,0.0680413842201233,1.0,82.0,1.14323508739471,1441.53625488281,2.0,0.713532447814941,0.175469577312469,0.635379731655121,1.0,0.25,0.0,0.0,0.0,0.0,0.75,182.0,0.0,1.82960724830627,0.0,1.5,0.0497526861727238,1.0,0.0
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.49315965175629,0.0,0.0160375069826841,8.10000038146973,33.1382598876953,1.47436606884003,2.93877553939819,0.0,15.8552122116089,1.23841691017151,0.0,7.2884316444397,5.0,42.9934730529785,135.029998779297,3.86152362823486,22.7104244232178,0.0,0.0,1.0,2.28571438789368,0.102062076330185,4.14501667022705,7.61288404464722,0.0,0.0,0.0,18.7104244232178,0.0,0.0510310381650925,1.75576961040497,114.0,0.0,0.0,6.08364343643188,1.86188173294067,0.0,1.0050995349884,0.125463396310806,4.60517168045044,3.04182171821594,2.10315251350403,0.575332462787628,-0.0871755108237267,4.70095920562744,2.15055680274963,705.213806152344,3.0,0.0,0.221057251095772,0.0249969717115164,2.82991647720337,778.315246582031,0.109108947217464,1.0,-0.0006580536137335,1.96861410140991,1.77655053138733,1.51036298274994,1.0,0.0,9.9607728770934e-05,1.3690824508667,5.0,986.991882324219,0.400000005960464,738.247131347656,0.535074770450592,0.288675129413605,0.0,48.0,0.306186228990555,407.796630859375,0.0,0.616160869598389,0.321428567171097,0.433012694120407,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,78.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,4.0,5.13445711135864,0.0,1.33333337306976,0.0,3.49827718734741,0.0,1.0,2.44721364974976,0.0,4.0517430305481,52.0200004577637,0.973606824874878,0.0,1.0,0.0,1.0,,0.0,0.585410177707672,3.5773503780365,44.0800018310547,0.0,0.0,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0965122357010841,1.73205077648163,0.0,0.0,0.0,-0.0441818237304688,1.73205077648163,0.0,79.0419998168945,0.0,0.0,0.0,-0.00407429318875074,0.0,64.1731872558594,0.0,0.0,0.0,0.0,0.111803397536278,0.577350258827209,0.0,0.0,0.0,0.0,0.0,52.4556083679199,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.87976336479187,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,0.0,0.0,5.0,6.49444532394409,0.0,4.0,0.0,4.85826539993286,0.0,0.0,2.93877744674683,0.0,3.66446256637573,124.029998779297,1.45845627784729,2.719651222229,1.0,0.0,2.0,4.0,0.0,0.677730917930603,4.12132024765015,58.2799987792969,0.0,1.0,1.55346596240997,1.0,0.0,0.256140977144241,20.0,0.0,0.0,1.0,0.0,0.0,0.0645497217774391,0.123426102101803,2.41421365737915,0.0,0.0,0.0,-0.0285770501941442,1.35355341434479,0.0,121.174819946289,0.0,2.0,0.0,-0.0575871057808399,0.70710676908493,102.969139099121,0.0,0.0,0.0199202615767717,0.353553384542465,0.0,0.0,0.0,0.0,0.00453084148466587,0.0,0.0,74.0804138183594,0.5,42.4433250427246,0.0,0.0,0.0,14.0,0.0,16.2485752105713,0.0,0.712827265262604,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0,7.0,7.77446889877319,0.0,6.0,0.0,6.33209180831909,0.0,1.0,4.29499959945679,0.0,5.33209180831909,154.009994506836,2.14638590812683,4.33209180831909,0.0,0.0,1.0,6.0,0.0,1.04676640033722,5.5355339050293,17.0699996948242,0.0,0.0,3.33209204673767,0.0,0.0,0.493239730596542,56.0,0.0,0.0,5.67623996734619,0.0,1.0,0.220622062683105,0.139346495270729,3.41421365737915,0.0,0.0,0.0903391689062119,-0.0563381053507328,2.06066012382507,0.0,247.237609863281,0.0,0.0,0.0261891391128302,-0.012733674608171,1.20710682868958,223.977874755859,0.0,0.0,-0.0030517578125,0.676776707172394,0.0,0.0,0.0,0.0,-0.00335530028678477,0.353553384542465,4.0,185.55012512207,0.5,139.16032409668,0.176776692271233,0.0,0.0,22.0,0.0,92.1725997924805,0.0,0.62628835439682,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,54.0,0.0,1.91925978660583,0.0,0.0,0.0,0.0,5.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,9.88798713684082,0.0,3.18710446357727,11.6370506286621,66.0509872436523,17.6573753356934,2.68698358535767,0.0,35.3746070861816,29.6060199737549,0.0,13.8828172683716,0.0,76.7012634277344,619.070007324219,8.51693153381348,143.923767089844,0.0,0.319035589694977,0.0,0.79778391122818,1.53473019599915,9.5818338394165,13.5330152511597,12.5299997329712,0.0,0.0,115.977783203125,0.0,3.69101715087891,10.0797109603882,520.0,2.0,0.0,0.0,9.5228672027588,0.0,8.34370040893555,0.419459044933319,8.77572727203369,4.0,17.3216762542725,6.72481441497803,-0.074646882712841,9.94612407684326,29.225736618042,2440.63012695312,6.0,1.0,5.05574607849121,-0.100369319319725,10.3291788101196,3334.74438476562,3.38407611846924,0.0,-0.0783612951636314,8.91876316070557,2.91401886940002,2.89746475219727,0.0,1.0,0.0778457894921303,7.42002296447754,2.0,5913.23291015625,0.333333343267441,5680.6748046875,5.76198387145996,0.291666656732559,4.0,134.0,4.07086277008057,3583.46484375,0.0,0.68558406829834,2.77244281768799,2.50705695152283,0.0,0.0,0.0,0.0,0.0,0.0,0.5,228.0,0.0,0.0,0.275412440299988,12.9486093521118,1.21997487545013,0.0,0.0
+InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,1.40305531024933,0.0,0.0907718539237976,14.4099721908569,48.8510131835938,1.83879125118256,6.43787002563477,0.0,26.8069496154785,2.10089945793152,1.0,12.1543760299683,8.0,45.4231796264648,423.040008544922,6.66052103042603,41.613899230957,0.0,0.0,0.0,3.75,0.16666667163372,5.47146129608154,13.1209554672241,0.0,0.0,0.0,43.5173721313477,0.0,0.262891709804535,3.33669304847717,603.0,2.0,0.0,8.69190216064453,2.59419345855713,0.0,2.30640721321106,0.107385769486427,8.5753870010376,17.8274536132812,4.01762342453003,1.57383978366852,-0.049003891646862,7.86127090454102,5.39508724212646,1480.451171875,4.0,0.0,0.80751383304596,-0.00234345137141645,5.97948932647705,1695.49621582031,0.59917026758194,4.0,0.0022034936118871,4.81508874893188,0.928559720516205,1.35512804985046,3.0,0.0,0.0172907132655382,3.88704609870911,10.0,2272.22216796875,0.5,2284.4306640625,2.23566174507141,0.0,0.0,90.0,1.73965048789978,1973.67541503906,0.0,0.68481707572937,0.122023805975914,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,1.0,277.0,0.0,0.0,0.0,5.31369256973267,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,1.68071365356445,0.0,0.0379752777516842,17.0526313781738,28.5856170654297,2.18480658531189,7.69526624679565,1.0,28.8926029205322,2.49317145347595,1.0,11.6241102218628,4.0,37.1619338989258,1102.06005859375,7.07509803771973,40.328987121582,1.0,0.0,4.0,4.5,0.0833333358168602,5.32271289825439,14.4662551879883,83.0599975585938,0.0,0.0,36.3268280029297,0.0,0.0897791907191277,3.76006984710693,728.0,1.0,0.0,8.47937297821045,3.95201086997986,3.0,2.68220210075378,0.399450480937958,8.92908763885498,7.83986806869507,5.16045618057251,1.76520574092865,-0.253402143716812,7.95136165618896,6.31968975067139,1378.61010742188,0.0,4.0,0.932032406330109,0.126109391450882,6.09331893920898,1561.46447753906,0.455118477344513,2.0,-0.0455352440476418,4.44849109649658,0.762588500976562,1.69935870170593,1.0,0.0,0.0247864834964275,3.16871404647827,5.0,2126.85888671875,0.5,2227.73046875,1.87871253490448,0.16666667163372,2.0,90.0,1.34092473983765,1882.322265625,0.0,0.707386672496796,0.203542768955231,0.788675129413605,2.0,1.30139529705048,0.0,0.0,0.16666667163372,0.0,1.0,285.0,0.0,3.96323800086975,0.0,1.31037068367004,0.0277777779847383,0.843432664871216,0.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,2.25,4.77446889877319,0.0,0.479999989271164,0.0,4.66418409347534,0.0,0.0,2.69270539283752,0.0,2.33209204673767,88.0100021362305,1.50997591018677,0.0,0.0,0.0,2.0,0.444444447755814,0.0,1.1439505815506,2.99156379699707,12.5299997329712,0.0,0.0,0.0,0.0,0.0,0.333333343267441,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.174877882003784,1.89384686946869,1.0,0.0,0.0,-0.0811988413333893,1.68252193927765,0.0,86.3492736816406,0.0,1.0,0.0,-0.00624010059982538,0.577350258827209,88.6049194335938,0.0,0.0,0.0,0.0,0.16666667163372,0.288675129413605,0.0,1.0,0.0,0.0,0.0,39.8453102111816,0.5,0.0,0.0,0.0,1.0,18.0,0.0,0.0,0.0,0.937525689601898,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,13.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.350732952356339,0.0,0.0309820845723152,9.09090900421143,11.7744693756104,0.374536633491516,4.79289960861206,0.0,11.6641836166382,0.313606858253479,1.0,6.70921325683594,4.0,13.6641836166382,419.010009765625,3.60378956794739,12.6641836166382,0.0,0.0,0.0,2.84444451332092,0.0833333358168602,2.3408739566803,8.10444831848145,9.22999954223633,0.0,0.0,8.33209228515625,0.0,0.117851130664349,1.53909397125244,170.0,0.0,0.0,6.67872285842896,0.925812005996704,0.0,0.928285896778107,0.153706252574921,5.36370325088501,7.00378656387329,1.17459428310394,0.554412066936493,-0.0876566246151924,4.08367490768433,1.19574868679047,554.048706054688,0.0,1.0,0.264534413814545,0.00070808210875839,3.24060010910034,590.002868652344,0.120558328926563,2.0,0.0108065456151962,2.33665585517883,0.185892507433891,0.40824830532074,1.0,1.0,0.0090069193392992,1.69104409217834,6.0,703.515502929688,0.5,606.690673828125,0.971404492855072,0.0,1.0,48.0,0.554737865924835,366.12939453125,0.0,0.86186158657074,0.0,0.0,1.0,0.0,0.0,0.0,0.125,0.0,1.0,125.0,0.0,3.32753610610962,0.0,0.333333343267441,0.0277777779847383,1.09204828739166,1.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,0.0,0.0,8.0,8.7199764251709,0.0,7.0,0.0,7.69235849380493,0.0,2.0,4.98312759399414,0.0,6.66474103927612,305.019989013672,2.59010004997253,5.66474103927612,0.0,0.0,2.0,7.19999980926514,0.0,1.33915197849274,6.24264049530029,24.0599994659424,1.0,0.0,4.33237028121948,2.0,0.0,0.617799282073975,84.0,0.0,0.0,2.40685200691223,0.0,0.0,0.288675129413605,0.0685958787798882,3.91421365737915,0.0,0.0,0.143728733062744,-0.0197550412267447,2.41421365737915,0.0,316.651092529297,0.0,2.0,0.0589255653321743,-0.0336322151124477,1.45710682868958,289.031097412109,0.020833333954215,0.0,0.0206244084984064,0.853553414344788,0.0,0.0,0.0,0.0,-0.000704553385730833,0.478553384542465,2.0,248.070816040039,0.428571432828903,201.115905761719,0.25,0.0,0.0,26.0,0.125,155.079208374023,0.0,0.760131478309631,0.0,0.0,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.75,74.0,0.0,2.87443280220032,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,6.40156602859497,0.63245552778244,1.11588370800018,29.4052486419678,51.293628692627,11.7946004867554,8.86965942382812,0.0,52.9851036071777,18.5774345397949,0.0,21.8295040130615,2.0,93.9702072143555,3319.1201171875,13.2279529571533,135.940414428711,8.0,0.111111111938953,2.0,2.84879469871521,0.642288684844971,12.1824855804443,30.2706203460693,230.119995117188,0.0,0.0,163.77799987793,0.0,2.13546872138977,10.8157520294189,4445.0,8.0,0.0,0.0833333358168602,13.9765596389771,4.0,9.58610534667969,1.00753128528595,19.6919651031494,9.4207944869995,29.6477756500244,7.93441390991211,-0.159582078456879,20.2949256896973,54.562313079834,4321.94287109375,0.0,0.0,6.32856273651123,0.231018707156181,20.1613636016846,5872.71142578125,4.88855934143066,10.0,-0.233334645628929,20.3882141113281,2.38955235481262,4.60733795166016,8.0,0.0,-0.736496984958649,18.4646472930908,12.0,10456.1826171875,0.461538463830948,13603.2099609375,15.5216073989868,0.111111111938953,2.0,270.0,12.910831451416,13409.1220703125,0.0,0.958273768424988,0.925324499607086,2.36510252952576,2.0,10.4584131240845,0.0,0.0,0.0769230797886848,0.0,0.857142865657806,912.0,0.0,0.81649661064148,0.111111111938953,0.0,0.451509565114975,8.06217384338379,0.0
+InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,0.690913677215576,0.0,0.0277777779847383,18.0499992370605,24.9523086547852,0.537046194076538,9.1065092086792,0.0,22.5190029144287,0.477456748485565,3.0,10.4836664199829,4.0,30.9261608123779,845.080017089844,5.73145961761475,30.1483383178711,3.0,0.0,0.0,7.02551031112671,0.0833333358168602,4.00574350357056,15.1209554672241,145.240005493164,1.0,1.0,22.6538467407227,1.0,0.107038088142872,2.44205474853516,1016.0,3.0,0.0,4.55989694595337,3.0888078212738,2.0,1.28039717674255,0.549073815345764,9.39675426483154,10.774712562561,2.55660510063171,0.785942196846008,-0.234708294272423,8.50599575042725,2.83771562576294,952.529174804688,0.0,2.0,0.372565031051636,-0.0541021227836609,6.15481376647949,1039.95324707031,0.162169173359871,2.0,0.100199893116951,3.68887424468994,0.453576654195786,1.5618349313736,1.0,0.0,-0.0490061044692993,2.86733555793762,5.0,1284.10571289062,0.461538463830948,1191.13391113281,1.97916865348816,0.0,3.0,92.0,1.07958698272705,919.722351074219,1.0,0.803825318813324,0.0367310903966427,0.402368932962418,0.0,1.4051992893219,0.0,0.365148365497589,0.0,0.0,0.857142865657806,401.0,0.0,0.0,0.0,3.29293704032898,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,1.5047060251236,0.25,0.0907718539237976,17.3553714752197,38.7489128112793,1.81020605564117,7.51300716400146,0.0,27.2318420410156,2.07993912696838,1.0,12.8574056625366,8.0,41.5739707946777,876.049987792969,7.1542649269104,47.3447151184082,1.0,0.0,2.0,3.85484838485718,0.16666667163372,5.31753778457642,15.4578189849854,46.5299987792969,0.0,0.0,41.5527610778809,0.0,0.25,3.59878826141357,876.0,1.0,0.0,9.9319200515747,4.3791937828064,1.0,2.27206492424011,0.428665369749069,9.97941780090332,15.5791988372803,6.63413238525391,1.59427058696747,-0.195726826786995,8.96933937072754,9.03979682922363,1450.49975585938,2.0,1.0,0.945567429065704,-0.0870365798473358,7.57453918457031,1688.53015136719,0.489224970340729,4.0,0.123690098524094,5.64626455307007,0.816502928733826,1.66637456417084,2.0,1.0,0.0194542463868856,4.34582042694092,10.0,2362.88891601562,0.5,2526.18823242188,2.89583516120911,0.096225045621395,0.0,106.0,1.83991479873657,2229.13525390625,0.0,0.772805690765381,0.145252838730812,0.733301997184753,1.0,0.333333343267441,0.0,0.0,0.0,0.81649661064148,1.0,320.0,0.0,1.70922160148621,0.0,2.78208088874817,0.0555555559694767,0.91774445772171,0.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,2.45212435722351,0.0,0.147867605090141,13.4320983886719,55.5637664794922,2.89048099517822,5.32544374465942,0.0,27.7586860656738,3.57990097999573,0.0,12.0562181472778,5.0,45.5173721313477,257.049987792969,6.48943424224854,75.5591125488281,0.0,0.0,0.0,2.55999994277954,0.12359693646431,5.27258253097534,12.5769853591919,0.0,0.0,0.0,51.1818656921387,0.0,0.374108165502548,4.38945341110229,484.0,0.0,0.0,3.83851957321167,3.80681467056274,0.0,2.48529291152954,0.142714470624924,8.01974487304688,12.614465713501,5.32990312576294,1.57658743858337,-0.0231912191957235,7.36788129806519,7.59777164459229,1508.69165039062,5.0,0.0,0.923287570476532,-0.0690544322133064,6.67738246917725,1767.8701171875,0.493792295455933,7.0,0.0268668755888939,4.72052145004272,0.89687442779541,1.32092034816742,2.0,0.0,0.0075004892423749,3.54300498962402,10.0,2472.03686523438,0.5,2520.91015625,2.27921915054321,0.0,0.0,88.0,1.38600671291351,1869.2861328125,0.0,0.83266407251358,0.368599057197571,0.595967054367065,0.0,0.0,0.0,0.0,0.0,0.0,1.0,220.0,0.0,0.0,0.0,9.33325862884521,0.0448895953595638,0.0,0.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.0,1.33333337306976,3.35998797416687,0.0,0.222222223877907,0.0,3.33237051963806,0.0,0.0,1.91421353816986,0.0,0.0,58.0099983215332,1.20710682868958,0.0,0.0,0.0,2.0,0.0,0.0,0.75,2.12132024765015,21.9400005340576,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0693461298942566,1.5,0.0,0.0,0.0,-0.0346730649471283,1.06066012382507,0.0,61.0993919372559,0.0,1.0,0.0,0.0,0.0,61.0619506835938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.410884261131287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0,0.0,4.0,11.7127532958984,0.0,3.0,0.0,4.95173740386963,0.0,1.0,3.28859400749207,0.0,3.95173740386963,52.0099983215332,1.5653373003006,2.95173740386963,0.0,0.0,1.0,4.0,0.0,0.711297810077667,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,0.377964466810226,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0276564415544271,1.91421353816986,0.0,0.0,0.0,-0.0138107100501657,1.0,0.0,132.309539794922,1.0,0.0,0.0,0.00408624671399593,0.5,104.512870788574,0.0,0.0,-0.00410375744104385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,64.7328414916992,0.333333343267441,26.2923774719238,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.764171719551086,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,14.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.154303357005119,0.0,0.0,5.0,13.4872226715088,0.0,2.25,0.0,6.28382921218872,0.0,1.0,3.69684219360352,0.0,8.23556709289551,61.0200004577637,1.80103957653046,5.26407766342163,0.0,0.0,1.0,4.0,0.0,1.50203418731689,4.28445720672607,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.290386110544205,18.0,0.0,0.0,0.0,0.40824830532074,1.0,0.0,0.191449820995331,2.27005553245544,1.0,0.0,0.0,-0.0466516055166721,1.80209517478943,0.0,154.627593994141,1.0,0.0,0.0,-0.0834010913968086,0.81649661064148,138.114364624023,0.0,0.0,0.0343277901411057,0.0,0.377964466810226,0.40824830532074,0.0,0.0,0.0,0.0,0.0,115.358932495117,0.333333343267441,39.6669006347656,0.0,0.0,1.0,16.0,0.0,0.0,0.0,0.791365444660187,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,19.0,0.0,0.5,0.0,0.0,0.0,1.0,1.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.182246178388596,0.0,0.0353553406894207,6.125,9.49444484710693,0.207735031843185,3.11111116409302,1.0,9.24582481384277,0.182246178388596,0.0,4.83820915222168,0.0,10.218207359314,268.029998779297,3.01502966880798,8.16273975372314,0.0,0.0,2.0,1.79999995231628,0.102062076330185,2.09597301483154,5.81999111175537,32.6699981689453,0.0,0.0,3.83036923408508,0.0,0.0721687823534012,1.44792556762695,64.0,0.0,1.0,6.08364343643188,0.492799282073975,1.0,0.95886468887329,0.0583950057625771,3.9318516254425,0.0,0.594861328601837,0.632076680660248,-0.0322024784982204,2.91228413581848,0.492799282073975,311.324554443359,,5.0,0.111535504460335,0.0296408515423536,2.30209517478943,327.308410644531,0.0288675129413605,0.0,-0.0211913622915745,1.59538793563843,0.100000001490116,0.20412415266037,0.0,0.0,-0.00503975944593549,1.10517168045044,0.0,366.583984375,0.400000005960464,248.194778442383,0.348461717367172,0.0,3.0,34.0,0.144337564706802,75.7559509277344,1.0,0.527080476284027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,60.0,0.0,0.0,0.0,0.0,0.079056940972805,0.0,0.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,5.20491981506348,0.0,3.33132171630859,6.50887584686279,23.8581314086914,6.78556060791016,1.83673465251923,3.0,25.9042739868164,7.15731143951416,0.0,8.15066719055176,0.0,28.8933944702148,515.049987792969,6.84053421020508,30.0129337310791,0.0,0.0,6.0,0.87791496515274,0.70710676908493,7.56757068634033,7.47469139099121,50.9300003051758,0.0,0.0,12.0,0.0,2.00969266891479,7.19453144073486,139.0,0.0,0.0,4.94815444946289,2.75547456741333,0.0,5.42447853088379,0.229506134986877,5.31551504135132,0.0,3.98138046264648,2.27683997154236,-0.193208903074265,5.18884658813477,4.25974035263062,640.454650878906,0.0,3.0,0.804984450340271,0.241666406393051,3.50498390197754,812.268615722656,0.0,0.0,-0.274789959192276,2.86602544784546,2.00590062141418,1.02923774719238,0.0,0.0,0.111579388380051,1.41421353816986,0.0,825.699401855469,0.5,937.596557617188,0.5,0.096225045621395,0.0,68.0,0.0,512.161071777344,0.0,0.756511092185974,1.16590058803558,0.644337594509125,0.0,0.0,1.5,0.0,0.0,0.0,1.0,86.0,0.0,0.0,0.0,0.0,1.13841998577118,0.0,0.0
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.57439541816711,2.0,0.0789166688919067,17.3553714752197,31.0361614227295,1.28462183475494,7.51300716400146,0.0,25.2801055908203,1.2650591135025,1.0,12.7235126495361,8.0,37.6704940795898,1101.0400390625,6.9837646484375,37.4449653625488,1.0,0.0,3.0,5.0,0.16666667163372,5.7443904876709,15.4578189849854,46.5299987792969,0.0,0.0,24.2801055908203,0.0,0.23848395049572,3.49818754196167,1078.0,1.0,0.0,11.8021793365479,4.49806642532349,1.0,1.88724064826965,0.40036728978157,9.8818473815918,15.3864774703979,3.94917154312134,1.39911377429962,-0.18667434155941,9.48271465301514,4.33742761611938,1295.54296875,1.0,1.0,0.789021730422974,-0.122130312025547,7.37846374511719,1467.13244628906,0.408807784318924,4.0,0.177834123373032,4.57038688659668,1.17739188671112,2.16528463363647,3.0,1.0,-0.0661138370633125,3.88450193405151,9.0,1958.09606933594,0.461538463830948,1828.62280273438,2.61650419235229,0.20412415266037,0.0,106.0,1.6918751001358,1377.72412109375,0.0,0.834805071353912,0.110689125955105,0.780256748199463,2.0,0.5,0.0,0.0,0.5,0.666666686534882,0.857142865657806,432.0,0.0,2.75254082679749,0.0,2.29345321655273,0.0555555559694767,1.82585322856903,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,3.0,10.7127532958984,0.0,2.0,0.0,3.95173740386963,0.0,2.0,2.41835045814514,0.0,2.95173740386963,19.0100002288818,1.06290197372437,0.0,0.0,0.0,0.0,0.0,0.0,0.462910056114197,2.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,1.41421353816986,0.0,0.0,0.0,-0.0112892696633935,0.70710676908493,0.0,81.0053176879883,1.0,0.0,0.0,-0.00265132472850382,0.0,56.6020469665527,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.3460159301758,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.716221928596497,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,3.0,10.7127532958984,0.0,2.0,0.0,3.95173740386963,0.0,0.0,2.84100031852722,0.0,2.95173740386963,43.0099983215332,1.50889050960541,0.0,0.0,0.0,2.0,0.0,0.0,0.801783740520477,2.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0441656224429607,1.41421353816986,0.0,0.0,0.0,-0.01770244166255,0.70710676908493,0.0,78.7444686889648,1.0,1.0,0.0,-0.00438037049025297,0.0,55.1310768127441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.3772716522217,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.697412073612213,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,3.0,46.2580909729004,0.0,2.0,0.0,7.65267562866211,0.0,0.0,3.67106771469116,0.0,6.65267562866211,43.0099983215332,2.09583687782288,0.0,0.0,0.0,2.0,0.0,0.0,1.38873016834259,2.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0293095912784338,1.41421353816986,0.0,0.0,0.0,-0.0118375355377793,0.70710676908493,0.0,111.527198791504,0.0,1.0,0.0,-0.00281726010143757,0.0,78.1987609863281,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.3256549835205,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.7523393034935,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.805393815040588,0.0,0.0786565616726875,13.4320983886719,20.4033718109131,1.00985062122345,6.25,1.0,20.4082851409912,1.01169955730438,1.0,9.2055549621582,5.0,28.0409736633301,817.059997558594,5.3290376663208,24.4324111938477,2.0,0.096225045621395,2.0,3.72889423370361,0.334369868040085,3.93136715888977,12.2507123947144,,0.0,0.0,22.5710258483887,1.0,0.334931492805481,2.61842560768127,537.0,1.0,1.0,8.1850233078003,2.04312229156494,0.0,1.76062476634979,0.340355277061462,8.16470336914062,8.36483192443848,3.19735455513,1.08660686016083,-0.151437699794769,7.34785556793213,4.20879936218262,931.722351074219,0.0,2.0,0.503806471824646,0.0203722715377808,5.43359756469727,1060.87170410156,0.28986594080925,1.0,-0.00092504604253918,4.48246288299561,0.454462468624115,1.15082406997681,1.0,1.0,-0.124864645302296,3.52555847167969,5.0,1400.87219238281,0.444444447755814,1223.33764648438,1.85798621177673,0.0,2.0,84.0,1.31580328941345,1039.58410644531,0.0,0.914094746112823,0.0565128102898598,0.164266422390938,0.0,0.200000002980232,0.0,0.200000002980232,0.0,0.63245552778244,0.800000011920929,250.0,0.25,0.0,0.0304290316998959,2.24957680702209,0.0887164399027824,0.0,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.28322646021843,0.0,0.0438152849674225,6.125,8.35998821258545,0.335636228322983,2.51999998092651,0.0,8.16618537902832,0.258594483137131,0.0,4.88675117492676,4.0,10.3323707580566,233.009994506836,2.61004233360291,7.33237028121948,0.0,0.0,1.0,1.79999995231628,0.0833333358168602,1.91413795948029,5.98312759399414,26.0200004577637,0.0,1.0,3.33237051963806,0.0,0.16666667163372,1.04212951660156,61.0,0.0,0.0,3.53277564048767,0.741581618785858,0.0,0.670121014118195,0.0166525710374117,3.78769373893738,5.11154460906982,1.09341299533844,0.318447262048721,-0.00609220378100872,3.37694931030273,1.02022004127502,383.967620849609,0.0,0.0,0.115408346056938,-0.00359802762977779,2.19858479499817,405.953918457031,0.0,2.0,0.00362551980651915,1.73736357688904,0.262891709804535,0.577350258827209,1.0,0.0,-0.00226157368160784,0.971404492855072,5.0,482.301971435547,0.25,325.175811767578,0.451184451580048,0.0,0.0,36.0,0.0,112.933876037598,0.0,0.663830041885376,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,54.0,0.0,1.51967132091522,0.0,0.5,0.0277777779847383,1.15470051765442,0.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.524890661239624,0.0,0.0,5.0,20.4255065917969,0.0,2.25,0.0,7.90347480773926,0.0,0.0,4.55224370956421,0.0,9.85521221160889,80.0199966430664,2.44203591346741,11.6644906997681,0.0,0.0,2.0,4.0,0.0,1.98872208595276,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,0.98780071735382,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0941488593816757,2.27005553245544,1.0,0.0,0.0,-0.0215894691646099,1.80209517478943,0.0,218.053359985352,2.0,1.0,0.0,-0.0465281717479229,0.81649661064148,194.4990234375,0.0,0.0,0.0210432112216949,0.0,0.462910056114197,0.40824830532074,0.0,0.0,0.0,0.0,0.0,164.844085693359,0.333333343267441,63.4055480957031,0.0,0.0,1.0,16.0,0.0,0.0,0.0,0.805914878845215,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,19.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.447398453950882,0.0,0.054755475372076,11.484375,16.4944458007812,0.456324309110641,5.36507940292358,0.0,16.9965553283691,0.496450453996658,0.0,8.1817512512207,8.0,22.9931087493896,574.030029296875,4.62833309173584,19.9931087493896,0.0,0.0,0.0,3.5,0.16666667163372,3.24013328552246,10.6733617782593,61.2700004577637,0.0,2.0,12.9965543746948,0.0,0.284517794847488,1.99590170383453,404.0,0.0,0.0,8.69190216064453,1.62954914569855,0.0,1.20782077312469,0.147786676883698,7.23718357086182,12.3619976043701,1.96420383453369,0.82675552368164,-0.058946006000042,6.48749780654907,2.76322031021118,824.628967285156,0.0,0.0,0.312006711959839,-0.0125560788437724,4.93752384185791,916.785034179688,0.158763229846954,4.0,-0.00412372127175331,3.60103964805603,0.328532844781876,0.98559856414795,0.0,1.0,-0.0540310516953468,3.21497464179993,12.0,1170.47814941406,0.5,1003.67889404297,1.65425360202789,0.0,0.0,74.0,1.06531405448914,689.641540527344,0.0,0.856149554252625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,240.0,0.0,0.0,0.0,1.53261888027191,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.150394827127457,0.0,0.0185185186564922,6.125,8.77446937561035,0.14158596098423,3.11111116409302,,8.33209228515625,0.100263215601444,1.0,4.37234973907471,5.0,9.33209228515625,140.009994506836,2.43506097793579,7.66418409347534,,0.0,0.0,1.79999995231628,0.102062076330185,1.5285347700119,5.81999111175537,17.0699996948242,0.0,,3.66418385505676,,0.0721687823534012,0.935655236244202,64.0,0.0,0.0,7.73231601715088,0.492799282073975,,0.531606316566467,0.137378633022308,3.9318516254425,3.96540641784668,0.594861328601837,0.301961034536362,-0.0562431924045086,2.91228413581848,0.492799282073975,330.808288574219,,0.0,0.0632261782884598,-0.0104927495121956,2.30209517478943,348.501861572266,0.0151203069835901,1.0,-0.00188819470349699,1.59538793563843,0.096225045621395,0.20412415266037,1.0,,-6.42385784885846e-05,1.10517168045044,5.0,390.894561767578,0.400000005960464,269.435028076172,0.348461717367172,0.0,0.0,34.0,0.144337564706802,87.0330123901367,,0.582726895809174,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,60.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,1.0
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,10.8987169265747,1.63299322128296,2.27311015129089,14.4099721908569,79.7020263671875,20.5641345977783,3.55265307426453,0.0,34.613899230957,33.6108856201172,1.0,14.84716796875,0.0,73.9405517578125,423.079986572266,8.40200519561768,159.589660644531,0.0,0.0777510553598404,2.0,1.03198063373566,0.592065513134003,8.62400817871094,14.1462640762329,0.0,0.0,0.0,155.065765380859,0.0,2.1923816204071,9.730149269104,453.0,1.0,0.0,0.5,10.0675249099731,0.0,7.54607057571411,0.390820860862732,8.09140491485596,2.0800838470459,19.2049903869629,4.97209644317627,-0.0220521669834852,8.27232646942139,30.7532939910889,2494.16967773438,8.0,2.0,2.70948314666748,-0.0826779454946518,9.27611351013184,3260.67407226562,1.09570550918579,0.0,-0.167060121893883,7.34913206100464,2.90192461013794,2.72565174102783,1.0,0.0,-0.0659949108958244,4.77207469940186,0.0,5771.8095703125,0.5,6208.05517578125,2.62109088897705,0.352670907974243,3.0,108.0,1.09735727310181,3377.541015625,0.0,0.610240042209625,3.15329337120056,2.76735877990723,0.0,0.0,0.0,0.0,0.0,0.0,1.0,166.0,0.0,0.666666686534882,0.0729166641831398,1.65096366405487,0.590085685253143,1.31037068367004,0.0
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,4.65889692306519,2.62074136734009,0.773914039134979,18.3673477172852,27.3234062194824,8.05725002288818,6.55785131454468,0.0,29.3283672332764,11.0749111175537,1.0,15.3457002639771,0.0,47.0991134643555,2536.03002929688,9.80707931518555,53.6567344665527,0.0,0.0721687823534012,2.0,2.74934911727905,0.438638031482697,8.86342430114746,17.8196258544922,43.3699989318848,0.0,0.0,49.3246421813965,0.0,1.03485023975372,7.97078561782837,1358.0,3.0,0.0,12.3649597167969,6.49194860458374,2.0,6.85861444473267,0.396180242300034,11.8996143341064,22.7578048706055,11.8096294403076,5.46986627578735,-0.198549151420593,11.5803823471069,16.9324474334717,2135.21484375,0.0,8.0,3.94029355049133,0.0211812630295753,10.2274761199951,2669.4462890625,3.02327656745911,0.0,-0.00518210418522358,9.15804767608643,1.70344305038452,2.56876659393311,1.0,1.0,-0.00952187739312649,7.57977485656738,2.0,4226.59521484375,0.5,4607.99462890625,5.46999931335449,0.190450415015221,8.0,144.0,4.35731554031372,3850.37182617188,0.0,0.588166892528534,0.741975128650665,1.04595506191254,2.0,0.0833333358168602,0.0,0.0,0.646330416202545,0.447213590145111,1.0,489.0,0.0,6.04276371002197,0.0721687823534012,6.9050555229187,0.368305385112762,4.04875373840332,1.0
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.347735911607742,0.0,0.0360260978341103,9.09090900421143,18.6221981048584,0.562226474285126,4.13265323638916,0.0,13.666618347168,0.506179809570312,1.0,7.17484521865845,1.0,19.9710292816162,331.040008544922,3.92686486244202,16.5023097991943,1.0,0.0,1.0,2.84444451332092,0.0680413842201233,2.66748070716858,8.26758480072021,84.8099975585938,0.5,0.0,17.113899230957,0.0,0.184195280075073,1.46000862121582,158.0,0.0,0.0,1.65096366405487,1.04670643806458,0.0,1.08458745479584,0.214425042271614,5.21954536437988,4.24583578109741,2.01430463790894,0.531938850879669,-0.158298835158348,4.57215070724487,2.10376572608948,607.968994140625,0.0,2.0,0.323128581047058,0.106770150363445,2.9730658531189,654.817016601562,0.0703119933605194,3.0,-0.0777667835354805,2.75758361816406,0.283186197280884,0.78147441148758,0.0,0.0,0.0244564302265644,1.56730246543884,2.0,804.480102539062,0.5,685.703125,1.09929239749908,0.0,2.0,50.0,0.260491460561752,479.592437744141,0.0,0.727985620498657,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,103.0,0.0,1.5,0.0,1.5,0.0144337564706802,0.711378633975983,0.0
+InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,1.58600425720215,0.0,0.0,29.0,37.748291015625,1.67810106277466,18.7438011169434,0.0,38.7372817993164,1.647620677948,0.0,20.64280128479,0.0,43.3796081542969,5429.0498046875,12.8788938522339,45.7178993225098,0.0,0.0,9.0,14.6049385070801,0.0,9.0019006729126,21.9599723815918,54.5699996948242,0.0,0.0,50.454418182373,0.0,0.0,6.38438177108765,2560.0,0.0,0.0,18.7768611907959,2.914057970047,1.0,3.74768924713135,0.549830913543701,13.9775352478027,10.8426628112793,3.53894805908203,2.65587759017944,-0.580230355262756,10.6761922836304,3.84908771514893,1430.32177734375,0.0,15.0,1.55447995662689,0.586362659931183,8.09824562072754,1483.76110839844,0.656019508838654,0.0,-0.315349072217941,5.16891288757324,0.795037984848022,1.5391491651535,0.0,3.0,0.00892642792314291,4.03932762145996,0.0,1694.02905273438,0.5,1778.60876464844,2.89155602455139,0.176776692271233,12.0,122.0,1.39893853664398,1780.41394042969,0.0,0.950499355793,0.0,0.0,6.0,0.0,0.0,0.0,1.4439857006073,1.5,1.0,588.0,0.0,13.7463846206665,0.0,0.5,0.0,2.95388913154602,0.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.279811501502991,0.0,0.0,10.0,11.5489377975464,0.282820582389832,5.76000022888184,0.0,9.99627590179443,0.171958014369011,2.0,6.59251737594604,0.0,11.7707452774048,439.019989013672,3.42992234230042,9.32836818695068,0.0,0.0,3.0,7.0,0.0,2.5696587562561,7.98312759399414,26.2999992370605,0.0,0.0,9.66045951843262,0.0,0.0,0.937087059020996,142.0,1.0,0.0,1.31037068367004,0.606493055820465,1.0,0.544130742549896,0.273057341575623,4.66390228271484,2.70160007476807,0.997890949249268,0.217594742774963,-0.176942571997643,3.87694931030273,0.747890949249268,383.222290039062,0.0,2.0,0.0920976400375366,0.0732554718852043,1.9242502450943,372.921264648438,0.0481125228106976,0.0,-0.0329196527600288,1.47517478466034,0.467173844575882,0.696923434734344,0.0,1.0,-0.000557592196855694,0.667497277259827,1.0,387.230529785156,0.428571432828903,304.986999511719,0.25,0.0,1.0,38.0,0.16666667163372,274.275939941406,0.0,0.709622085094452,0.0,0.0,2.0,0.0,0.0,0.0,0.650697648525238,0.5,0.75,96.0,0.0,2.80534768104553,0.0,0.5,0.0,2.44948983192444,1.0
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,13.6429405212402,6.08914184570312,2.39115405082703,13.4320983886719,70.9892730712891,23.1522674560547,2.77777767181396,0.0,31.6621608734131,39.0488357543945,1.0,14.2217111587524,0.0,82.653305053711,457.070007324219,7.48723745346069,173.920974731445,0.0,0.0777510553598404,2.0,0.87111109495163,0.601175129413605,9.32194328308105,13.6547002792358,0.0,0.0,0.0,128.642578125,0.0,2.29086518287659,9.7920207977295,376.0,1.0,0.0,0.0,12.2385129928589,0.0,6.67425060272217,0.346211612224579,7.30940103530884,0.0,21.0043907165527,4.2209939956665,-0.0114130768924952,8.90010547637939,35.2167282104492,2390.52758789062,7.0,0.0,2.21372103691101,-0.165572255849838,9.29364204406738,3153.40771484375,0.772060513496399,0.0,-0.179445207118988,6.48378610610962,3.93717741966248,3.64054441452026,1.0,0.0,0.184580013155937,4.19591283798218,0.0,5710.5244140625,0.400000005960464,5907.18359375,2.22816467285156,0.549839675426483,3.0,108.0,0.801135063171387,2676.76049804688,0.0,0.829358398914337,4.80915307998657,4.02630805969238,2.0,0.0,0.0,0.0,1.14471423625946,0.0,0.666666686534882,140.0,0.0,0.0,0.0721687823534012,0.5,0.594636619091034,2.7494592666626,0.0
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,10.2446041107178,0.0,2.47151970863342,13.0050001144409,79.7020263671875,17.654426574707,3.17896270751953,0.0,35.613899230957,29.7396392822266,0.0,14.5876550674438,0.0,79.8440246582031,370.079986572266,8.35483455657959,159.398941040039,0.0,0.161900758743286,0.0,0.998959422111511,0.829890787601471,9.29447555541992,13.6712083816528,0.0,0.0,0.0,124.881561279297,0.0,2.45943522453308,9.79196166992188,459.0,2.0,0.0,0.0,9.36445236206055,0.0,7.46047782897949,0.342368513345718,8.11393165588379,3.14734530448914,16.4300899505615,5.9508228302002,-0.0140093760564923,8.97211360931396,27.4662532806396,2474.07348632812,8.0,1.0,4.23353624343872,-0.11138341575861,9.32112979888916,3269.501953125,2.29388308525085,0.0,-0.0686454325914383,7.34281063079834,2.99182367324829,2.80291223526001,0.0,0.0,-0.0426623672246933,5.83734703063965,2.0,5767.56982421875,0.333333343267441,5729.45654296875,4.10719728469849,0.291666656732559,4.0,114.0,2.28477692604065,3299.20776367188,0.0,0.612322449684143,2.90385413169861,2.54480147361755,0.0,0.0,0.0,0.0,0.0,0.0,0.5,192.0,0.0,0.0,0.151484087109566,7.24288654327393,0.810432255268097,0.0,0.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.705341815948486,0.0,0.159722223877907,8.31999969482422,13.3599882125854,1.06618571281433,3.2925169467926,0.0,15.3323707580566,1.20681965351105,0.0,7.11880207061768,8.0,21.6647415161133,420.010009765625,4.404700756073,19.6647415161133,0.0,0.078567422926426,0.0,1.33333337306976,0.388888895511627,3.21616744995117,8.67336177825928,12.8900003433228,0.0,0.0,13.3323707580566,0.0,0.606913268566132,2.41363930702209,219.0,0.0,0.0,9.71420001983643,1.78323984146118,0.0,1.79905605316162,0.0349450334906578,6.44948959350586,13.1604700088501,3.26907587051392,1.23806965351105,-0.0155909238383174,5.65248489379883,4.51325750350952,878.610046386719,0.0,0.0,0.638793885707855,-0.00349104357883334,5.09118461608887,1051.55212402344,0.383959472179413,0.0,0.00125647673849016,4.57416725158691,0.288675129413605,0.605498850345612,2.0,0.0,0.000321125175105408,3.82056403160095,10.0,1504.48901367188,0.333333343267441,1288.29895019531,2.41376352310181,0.0,0.0,72.0,1.75953793525696,814.577087402344,0.0,0.702464640140533,0.0625,0.191638320684433,0.0,0.0,0.0,0.0,0.0,0.0,0.5,144.0,0.0,0.0,0.03125,4.24264049530029,0.127724334597588,0.0,0.0
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.725418746471405,0.0,0.0777263268828392,11.484375,23.4872226715088,0.890861690044403,5.36507940292358,0.0,18.2838287353516,1.0321387052536,0.0,8.90701580047607,8.0,25.5676593780518,519.02001953125,5.14637756347656,23.8997497558594,1.0,0.0,0.0,3.22560000419617,0.170103460550308,3.87184524536133,10.6733617782593,20.2299995422363,0.0,0.0,18.5676593780518,0.0,0.256364077329636,2.51403856277466,378.0,0.0,0.0,11.5276460647583,1.7542849779129,0.0,1.70614719390869,0.0822494700551033,7.25402021408081,13.483832359314,2.36615443229675,1.16762638092041,-0.0272793807089329,6.39532566070557,3.46964645385742,944.14599609375,1.0,1.0,0.562440574169159,0.00399232190102339,4.98549175262451,1062.22778320312,0.275334179401398,4.0,-0.00656332075595856,3.82962346076965,0.473445147275925,0.89516818523407,2.0,0.0,-0.0393070951104164,3.25173473358154,10.0,1370.27905273438,0.5,1231.93395996094,1.65715873241425,0.0,1.0,74.0,0.965872406959534,899.49658203125,0.0,0.650692820549011,0.0263523142784834,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,1.0,202.0,0.0,0.0,0.0,2.62074136734009,0.0561312772333622,0.0,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.464345902204514,0.0,0.0477660782635212,8.10000038146973,11.1344566345215,0.529958724975586,3.40828394889832,0.0,10.8303689956665,0.466113746166229,0.0,6.21764945983887,3.0,13.9965543746948,351.019989013672,3.1390814781189,13.5500202178955,0.0,0.0,1.0,1.99111115932465,0.0680413842201233,2.24540448188782,7.56047773361206,35.25,0.0,1.0,7.83064794540405,0.0,0.184195280075073,1.3852037191391,116.0,0.0,0.0,1.65096366405487,1.40924251079559,0.0,0.853774070739746,0.1712396889925,4.73638200759888,5.85380077362061,1.94750583171844,0.443124085664749,-0.0904800891876221,4.06383609771729,2.06838130950928,493.043334960938,0.0,0.0,0.219724088907242,-0.0292728636413813,3.13352584838867,535.8583984375,0.0253119710832834,3.0,0.0512384288012981,2.33458280563354,0.308925569057465,0.6910440325737,1.0,1.0,-0.00884069968014956,1.39430165290833,5.0,677.41455078125,0.5,567.162963867188,0.830066502094269,0.0,0.0,46.0,0.144337564706802,275.319580078125,0.0,0.765669405460358,0.0196418557316065,0.117851130664349,2.0,0.0,0.0,0.0,0.16666667163372,0.0,1.0,84.0,0.0,2.0800838470459,0.0,1.65096366405487,0.0240562614053488,2.24957680702209,0.0
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.113807119429111,0.0,0.0,7.0,8.49444484710693,0.093883216381073,4.16666650772095,1.0,7.19063568115234,0.0272165518254042,1.0,4.45737600326538,0.0,7.21820688247681,154.029998779297,1.97666394710541,6.0517430305481,0.0,0.0,1.0,3.83999991416931,0.0,1.05274713039398,5.69867038726807,32.6699981689453,0.0,0.0,3.33209204673767,0.0,0.0,0.450156480073929,50.0,0.0,1.0,0.333333343267441,0.492799282073975,1.0,0.209353268146515,0.243262007832527,3.30806040763855,0.0,0.40824830532074,0.0272165518254042,-0.122406773269176,2.30209517478943,0.20412415266037,211.973922729492,0.0,0.0,0.0,-0.0344429612159729,1.47839784622192,197.631240844727,0.0,0.0,0.0497656837105751,0.696923434734344,0.115470051765442,0.288675129413605,0.0,0.0,0.000241517438553274,0.20412415266037,0.0,188.304061889648,0.400000005960464,136.415893554688,0.0,0.0,0.0,24.0,0.0,73.5817489624023,1.0,0.889885902404785,0.0,0.0,2.0,0.0,0.0,0.0,0.25,0.0,0.666666686534882,45.0,0.0,1.80720400810242,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,3.20000004768372,5.77446889877319,0.0,1.44000005722046,0.0,5.66418409347534,0.0,0.0,3.23667550086975,0.0,5.66418409347534,149.009994506836,2.0773503780365,0.0,0.0,0.176776692271233,2.0,0.639999985694885,0.0,1.31947922706604,3.5355339050293,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.82735025882721,15.0,0.0,0.0,4.24264049530029,0.0,0.0,0.510310351848602,0.168022021651268,2.5,0.0,0.0,0.0,-0.0895852074027061,1.76776695251465,0.0,150.798736572266,0.0,4.0,0.0,0.00557419145479798,1.25,150.494125366211,0.0,0.0,0.0,0.883883476257324,0.0,0.0,0.0,1.0,0.0,0.0,0.0,150.034713745117,0.0,0.0,0.0,0.0,2.0,20.0,0.0,0.0,0.0,0.294995725154877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,1.10123932361603,0.0,0.149133294820786,17.8111991882324,25.268913269043,1.6854362487793,8.39273357391357,2.0,26.6889133453369,2.15956854820251,2.0,13.1830968856812,10.0,37.4329681396484,1519.0400390625,8.01674842834473,41.7613372802734,0.0,0.0641500279307365,1.0,3.81944441795349,0.451859205961227,5.66599464416504,16.2338409423828,40.6199989318848,0.0,0.0,42.7606887817383,0.0,0.63146436214447,4.06157636642456,1109.0,2.0,0.0,17.9505424499512,3.24205446243286,2.0,2.87698173522949,0.333959251642227,11.236382484436,18.2539119720459,6.18063640594482,2.0102436542511,-0.116292379796505,9.47519779205322,9.50682735443115,1599.06652832031,0.0,3.0,1.13316130638123,-0.0413804799318314,8.28871440887451,1895.3642578125,0.694051146507263,2.0,-0.0513858273625374,7.2416205406189,0.456542521715164,1.07653844356537,0.0,0.0,0.0550832636654377,5.93089008331299,12.0,2687.67358398438,0.400000005960464,2815.28833007812,3.83419013023376,0.0,3.0,118.0,2.73833060264587,2709.72338867188,0.0,0.703860342502594,0.10667135566473,0.433583050966263,1.0,0.25,1.0,0.0,0.0,0.0,0.666666686534882,380.0,0.0,2.13182950019836,0.0288675129413605,4.68954133987427,0.137000188231468,0.913967549800873,0.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,2.41072583198547,0.0,0.158829405903816,23.6586894989014,47.3967666625977,2.79015517234802,8.859375,0.0,50.7024192810059,3.30403399467468,0.0,16.1585540771484,6.0,62.9798011779785,1397.10998535156,9.76341724395752,66.1001434326172,2.0,0.0,2.0,5.43751811981201,0.181443691253662,8.00751972198486,21.5601139068604,166.960006713867,1.0,0.0,63.9806175231934,1.0,0.469878643751144,5.21145153045654,2164.0,3.0,0.0,4.83511972427368,6.76257133483887,5.0,3.4562087059021,0.606836438179016,13.3750476837158,18.0072765350342,9.71960639953613,2.37260508537292,-0.224177345633507,14.2640657424927,13.3368320465088,2413.10473632812,0.0,0.0,1.50258469581604,-0.0077856439165771,10.2818078994751,2863.34814453125,0.851229310035706,6.0,-0.146365493535995,8.28354358673096,1.50568604469299,4.316565990448,4.0,0.0,0.0883002504706383,6.58676433563232,12.0,4242.75634765625,0.5,4421.0595703125,5.09797668457031,0.577350258827209,0.0,158.0,3.55273675918579,3953.25854492188,1.0,0.766165435314178,0.262235879898071,1.17462301254272,2.0,4.17361879348755,0.0,0.0,0.25,0.0,1.0,585.0,0.0,2.67619299888611,0.0,10.6923065185547,0.0661547183990479,3.74841165542603,1.0
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.543313920497894,0.0,0.0539997443556786,11.0769233703613,15.9343976974487,0.594139099121094,5.02422142028809,1.0,15.3815498352051,0.425063639879227,1.0,7.68904685974121,0.0,20.2950038909912,573.070007324219,3.95189094543457,17.2950038909912,0.0,0.117851130664349,1.0,3.32409977912903,0.151374712586403,2.96202850341797,9.8449354171753,17.0699996948242,2.62074136734009,1.0,16.5437164306641,2.0,0.243120849132538,1.61036562919617,262.0,1.0,1.59054148197174,0.0,1.72744655609131,1.0,1.02552545070648,0.41605669260025,6.10906076431274,1.31037068367004,2.33629703521729,0.456179112195969,-0.17573007941246,5.57005214691162,2.44317555427551,606.211242675781,0.0,1.0,0.225328728556633,-0.0160318668931723,3.68898367881775,666.310424804688,0.0981440246105194,0.0,-0.118189662694931,2.84900808334351,0.425910323858261,1.04433107376099,0.0,0.0,0.0720535889267921,1.74382984638214,0.0,847.530395507812,0.428571432828903,654.327941894531,1.07013893127441,0.0,1.0,60.0,0.634585499763489,554.610595703125,2.0,0.967833578586578,0.0382757559418678,0.20412415266037,2.0,0.0,0.0,1.01626551151276,0.5,0.0,0.75,143.0,0.16666667163372,0.333333343267441,0.0589255653321743,2.38110160827637,0.0558150969445705,1.21644043922424,0.0
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.495079547166824,0.0,0.027377737686038,10.0833330154419,13.5489377975464,0.491834759712219,4.88888883590698,0.0,12.9962759017944,0.402675300836563,1.0,7.02667045593262,4.0,16.3283672332764,444.019989013672,3.7221953868866,16.6604595184326,1.0,0.0,0.0,2.77777767181396,0.0833333358168602,2.45369935035706,8.97469139099121,29.4599990844727,0.0,0.0,10.9962759017944,0.0,0.107038088142872,1.68058359622955,210.0,0.0,0.0,4.25141477584839,1.58205497264862,0.0,0.937170565128326,0.235021412372589,5.77438688278198,8.42163562774658,1.86607563495636,0.545987129211426,-0.123096518218517,4.57458591461182,1.84254634380341,604.873107910156,0.0,0.0,0.269775480031967,-0.00251537631265819,3.91745018959045,657.978942871094,0.13450999557972,2.0,0.0191010106354952,2.49884915351868,0.238802030682564,0.606493055820465,1.0,1.0,0.00477552087977529,1.73876953125,6.0,815.31298828125,0.5,741.266174316406,1.1175240278244,0.0,1.0,54.0,0.706875443458557,459.317840576172,0.0,0.765122532844543,0.0248451996594667,0.117851130664349,1.0,0.0,0.0,0.0,0.125,0.16666667163372,1.0,138.0,0.0,2.75072979927063,0.0,1.31037068367004,0.0277777779847383,1.66881787776947,1.0
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.599646627902985,0.0,0.0335307456552982,14.0625,17.8544330596924,0.650233328342438,7.34999990463257,0.0,17.3568210601807,0.666209399700165,1.0,10.0021066665649,4.0,21.8826694488525,985.039978027344,5.42597389221191,20.8272018432617,0.0,0.0,3.0,5.26446294784546,0.0833333358168602,3.92863917350769,11.9662551879883,53.1599998474121,0.784136950969696,0.0,19.3254795074463,3.0,0.107038088142872,2.10518312454224,511.0,1.0,0.0,4.88359355926514,1.65835106372833,1.0,1.30994391441345,0.240192621946335,7.63022899627686,8.42557334899902,2.33684420585632,0.852125883102417,-0.121795050799847,6.52986717224121,2.66977548599243,874.340515136719,0.0,1.0,0.436431765556335,0.00243305042386055,4.50526475906372,946.996643066406,0.211846768856049,2.0,0.006625821813941,3.4747622013092,0.540890634059906,1.01474142074585,2.0,0.0,-0.000146942562423646,2.44781398773193,4.0,1167.48107910156,0.454545468091965,1087.93786621094,1.56547617912292,0.0,1.0,72.0,0.94933795928955,894.109619140625,0.0,0.871346116065979,0.0170103460550308,0.117851130664349,3.0,0.0,0.0,0.0,0.481411129236221,0.0,0.833333313465118,258.0,0.0,2.71033310890198,0.0,2.18224716186523,0.0277777779847383,3.01495409011841,0.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.736499011516571,0.0,0.0733043998479843,20.3136005401611,27.8723449707031,1.02304577827454,12.3688888549805,0.0,28.3209190368652,1.18211340904236,0.0,14.9741163253784,2.0,34.0953903198242,2473.05004882812,8.99367046356201,32.8735809326172,0.0,0.117851130664349,8.0,7.42439746856689,0.222222223877907,5.85506391525269,17.0373229980469,46.1500015258789,0.0,0.0,30.9851036071777,0.0,0.312285453081131,3.85796165466309,1767.0,0.0,0.0,14.9108333587646,1.79911375045776,0.0,2.53094530105591,0.837394177913666,11.846866607666,11.9529457092285,2.95090103149414,1.64000129699707,-0.519023835659027,9.20195770263672,3.88759779930115,1229.59497070312,0.0,11.0,0.97466778755188,-0.0902837142348289,7.28209543228149,1352.02099609375,0.5744309425354,4.0,0.398305952548981,5.86873388290405,0.321975260972977,0.666666686534882,2.0,5.0,-0.283496201038361,4.37867212295532,4.0,1695.08544921875,0.5,1634.99267578125,3.17443227767944,0.0,4.0,110.0,2.29109382629395,1428.64172363281,0.0,0.88464367389679,0.0555555559694767,0.16666667163372,2.0,0.0,0.0,0.0,0.0625,0.0,1.0,644.0,0.0,3.93795084953308,0.0294627826660872,3.30192732810974,0.0548540242016315,1.04504311084747,0.0
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,1.03025674819946,0.0,0.0,26.0,29.0978755950928,1.02661406993866,18.3673477172852,0.0,26.9925518035889,0.912182211875916,2.0,17.6871891021729,0.0,31.5414905548096,3839.0400390625,10.8788709640503,32.3209190368652,0.0,0.0,6.0,15.7526750564575,0.0,7.40613651275635,19.6231098175049,52.5999984741211,0.0,0.0,31.3209190368652,0.0,0.0,5.05840015411377,2351.0,2.0,0.0,16.182544708252,1.80209517478943,2.0,2.90082335472107,0.536209285259247,12.5656108856201,12.4563493728638,1.96531772613525,1.89997231960297,-0.334569275379181,9.48250579833984,2.02986979484558,1303.87524414062,0.0,14.0,1.04085147380829,0.124197535216808,6.8658275604248,1337.68701171875,0.427991777658463,0.0,-0.0349373295903206,4.40548419952393,0.526099443435669,0.98559856414795,0.0,2.0,0.0354279801249504,3.22417974472046,0.0,1472.62731933594,0.473684221506119,1475.82543945312,2.0799458026886,0.0,12.0,106.0,1.09640455245972,1392.97229003906,0.0,0.95353788137436,0.0,0.0,4.0,0.142857149243355,0.0,0.0,0.500584125518799,1.06904494762421,0.899999976158142,720.0,0.0,8.03979301452637,0.0,1.06664621829987,0.0,2.24943399429321,0.0
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,1.2087961435318,0.0,0.0999465584754944,12.4567470550537,16.7199764251709,1.19862878322601,5.10416650772095,0.0,17.3323707580566,1.42745113372803,0.0,9.61880207061768,6.0,24.6647415161133,849.02001953125,5.30341815948486,24.9971122741699,0.0,0.0,2.0,2.83111119270325,0.136082768440247,4.14273452758789,11.7067422866821,52.0400009155273,0.0,2.0,16.3323707580566,0.0,0.350732952356339,2.87293410301208,440.0,0.0,0.0,5.46963167190552,3.11453151702881,0.0,1.71052324771881,0.0316393189132214,7.57538747787476,15.0080585479736,3.48781371116638,1.18796277046204,-0.0131299579516053,7.05539989471436,4.9586329460144,1078.5830078125,0.0,0.0,0.627955734729767,0.00250134104862809,5.94414329528809,1235.54272460938,0.329027146100998,6.0,-0.00530712259933352,4.03467750549316,0.622008442878723,1.27614235877991,4.0,0.0,4.7607423766749e-05,3.39886808395386,8.0,1686.6318359375,0.444444447755814,1607.73693847656,2.18593811988831,0.0,0.0,82.0,1.32471287250519,1106.58752441406,0.0,0.761363327503204,0.124002821743488,0.416666656732559,2.0,0.0,0.0,0.0,0.142857149243355,0.0,0.800000011920929,230.0,0.0,3.06523776054382,0.0,5.26933193206787,0.0481125228106976,3.78969693183899,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0680413842201233,0.0,0.0,7.0,8.54893779754639,0.0580769516527653,4.16666650772095,0.0,6.99627590179443,0.0240562614053488,2.0,4.30806064605713,0.0,7.77074480056763,154.020004272461,2.10095357894897,5.99627590179443,0.0,0.0,2.0,3.83999991416931,0.0,0.956172466278076,5.69867038726807,26.2999992370605,0.0,0.0,3.33209204673767,0.0,0.0,0.453263133764267,50.0,1.0,0.0,0.333333343267441,0.492799282073975,1.0,0.201184466481209,0.272876739501953,3.30806040763855,1.41421353816986,0.40824830532074,0.0589255653321743,-0.183973640203476,2.30209517478943,0.20412415266037,200.170608520508,0.0,1.0,0.0,0.0750105679035187,1.47839784622192,184.141876220703,0.0,0.0,-0.0217447988688946,0.696923434734344,0.0481125228106976,0.288675129413605,0.0,1.0,-0.00594064220786095,0.20412415266037,1.0,172.791488647461,0.400000005960464,132.582962036133,0.0,0.0,0.0,24.0,0.0,74.7263870239258,0.0,0.741032481193542,0.0,0.0,1.0,0.0,0.0,0.0,0.200000002980232,0.5,0.666666686534882,45.0,0.0,2.0,0.0,0.0,0.0,0.81649661064148,1.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.436435788869858,0.0,0.0629940778017044,6.125,23.4255065917969,0.344206035137177,2.51999998092651,0.0,11.9034748077393,0.499412149190903,0.0,5.57718801498413,4.0,17.8069496154785,88.0199966430664,2.95526051521301,14.8069496154785,0.0,0.0,0.0,1.79999995231628,0.0833333358168602,2.30930733680725,5.98312759399414,0.0,0.0,0.0,5.90347480773926,0.0,0.16666667163372,1.30749583244324,62.0,0.0,0.0,3.30192732810974,0.81649661064148,0.0,0.681525647640228,0.0509229935705662,3.78769373893738,5.65685415267944,0.760079681873322,0.59917026758194,-0.0152897946536541,3.3650438785553,1.13807117938995,452.600219726562,2.0,0.0,0.125988155603409,-0.00233003846369684,2.30453038215637,480.79052734375,0.0,2.0,-0.00136178592219949,1.4267463684082,0.377964466810226,0.577350258827209,0.0,0.0,-0.0231314580887556,1.30473780632019,6.0,564.630737304688,0.400000005960464,375.508026123047,0.333333343267441,0.0,0.0,36.0,0.0,101.468994140625,0.0,0.551628649234772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,58.0,0.0,0.0,0.0,0.333333343267441,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0,6.0,6.71997594833374,0.0,5.0,0.0,5.52617311477661,0.0,0.0,4.19867038726807,0.0,4.33237028121948,259.019989013672,2.34933519363403,3.33237051963806,0.0,0.0,2.0,5.33333349227905,0.0,1.30767750740051,4.8284273147583,38.0499992370605,0.0,1.0,2.33237051963806,1.0,0.0,0.674667656421661,35.0,0.0,0.0,2.38110160827637,0.0,0.0,0.278838753700256,0.0258236769586802,2.91421365737915,0.0,0.0,0.102062076330185,-0.00787865929305553,1.70710682868958,0.0,201.163360595703,0.0,3.0,0.0,-0.00440853089094162,0.95710676908493,176.59880065918,0.0,0.0,-0.000586941547226161,0.5,0.0,0.0,0.0,0.0,-3.67218563042115e-05,0.25,0.0,139.541870117188,0.400000005960464,97.347526550293,0.0,0.0,2.0,18.0,0.0,56.5544281005859,0.0,0.580608785152435,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.666666686534882,38.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.133492842316628,0.0,0.0124225998297334,5.14285707473755,8.54893779754639,0.126366481184959,2.34375,0.0,7.99627590179443,0.0248451996594667,0.0,3.7946195602417,3.0,9.32836818695068,127.019996643066,2.06494927406311,5.10656118392944,1.0,0.144337564706802,2.0,1.1851851940155,0.102062076330185,1.23747742176056,5.11288404464722,33.3699989318848,0.0,0.0,2.66418385505676,0.0,0.102062076330185,0.735937893390656,43.0,0.0,0.0,3.30192732810974,0.492799282073975,0.0,0.402544885873795,0.262317299842834,3.4318516254425,2.82842707633972,0.594861328601837,0.107501164078712,-0.106095008552074,2.55873084068298,0.20412415266037,228.301025390625,0.0,1.0,0.0248451996594667,-0.0934500396251678,2.05209517478943,239.709121704102,0.0,1.0,0.107042357325554,1.41861128807068,0.0833333358168602,0.20412415266037,0.0,0.0,-0.0386559516191483,0.492799282073975,0.0,272.952056884766,0.5,112.339195251465,0.20412415266037,0.0,3.0,30.0,0.0,45.4687423706055,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.0,44.0,0.0,0.0,0.039283711463213,0.0,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.335410207509995,0.0,0.0,10.0,12.6833953857422,0.387170821428299,7.11111116409302,1.0,10.4948320388794,0.212132036685944,0.0,6.03149509429932,0.0,10.4948320388794,486.040008544922,3.39736652374268,10.6603984832764,3.0,0.0,6.0,5.53086423873901,0.0,2.01246118545532,7.81999111175537,63.9300003051758,0.0,0.0,10.9925518035889,0.0,0.0,1.24868333339691,138.0,0.0,0.0,6.37712240219116,0.433012694120407,0.0,0.759674251079559,0.370013624429703,4.84606504440308,0.0,0.739198923110962,0.300000011920929,-0.152977347373962,3.23205089569092,0.61237245798111,378.407745361328,0.0,6.0,0.0670820400118828,-0.195289552211761,2.09077024459839,378.282928466797,0.0,0.0,0.304942548274994,1.65775752067566,0.15811388194561,0.20412415266037,0.0,0.0,-0.023338770493865,0.866025388240814,0.0,390.242950439453,0.5,356.142578125,0.433012694120407,0.0,0.0,36.0,0.0,281.16796875,0.0,0.625290632247925,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,81.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,0.0,0.0,7.0,23.1999759674072,0.0,6.0,0.0,10.5676584243774,0.0,0.0,5.50446224212646,0.0,9.56765842437744,154.029998779297,3.18091773986816,9.86397171020508,0.0,0.0,4.0,6.0,0.0,1.74626588821411,5.5355339050293,9.22999954223633,0.0,0.0,6.90347480773926,0.0,0.0,0.751585185527802,56.0,0.0,0.0,2.94168281555176,0.0,0.0,0.429388910531998,0.281933844089508,3.41421365737915,0.0,0.0,0.231455028057098,-0.113645315170288,2.06066012382507,0.0,262.127777099609,2.0,4.0,0.131222665309906,-0.139849036931992,1.20710682868958,234.059600830078,0.0,0.0,0.164972424507141,0.676776707172394,0.0,0.0,0.0,1.0,-0.0253576152026653,0.353553384542465,0.0,190.143432617188,0.5,148.850158691406,0.176776692271233,0.0,0.0,22.0,0.0,109.739952087402,0.0,0.962224185466766,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,54.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,1.65968954563141,0.0,0.245645403862,16.1938781738281,28.6468143463135,2.53753423690796,6.02055168151855,0.0,31.3209190368652,3.10514354705811,1.0,12.6072568893433,4.0,48.7558479309082,1048.06005859375,7.4696249961853,54.306022644043,1.0,0.196418553590775,1.0,2.33333325386047,0.522165536880493,5.75286388397217,16.4219207763672,74.2200012207031,0.0,0.0,56.4026641845703,0.0,1.01781952381134,4.50429058074951,1132.0,1.0,0.0,3.63587737083435,4.83660221099854,1.0,3.43170738220215,0.74701189994812,11.6858720779419,18.3096237182617,9.52715587615967,2.33435201644897,-0.328907459974289,10.9136419296265,14.2630453109741,1693.7197265625,0.0,0.0,1.52248334884644,0.0975417047739029,10.2500095367432,2133.458984375,1.02271699905396,8.0,-0.480904787778854,9.78564262390137,0.692337870597839,1.70031785964966,3.0,4.0,0.585340082645416,7.89913558959961,11.0,3328.45458984375,0.444444447755814,3513.75122070312,6.41362047195435,0.0,0.0,142.0,5.16561126708984,3183.3310546875,0.0,0.977939188480377,0.155708998441696,0.577658295631409,1.0,0.25,0.0,0.0,0.0,1.39629077911377,0.800000011920929,391.0,0.0,0.944173991680145,0.0793816149234772,21.3672943115234,0.166238144040108,2.4911732673645,2.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.408175408840179,0.0,0.043919637799263,8.10000038146973,19.6216793060303,0.335099399089813,3.40828394889832,0.0,13.2248544692993,0.335171967744827,0.0,5.70700454711914,4.0,18.6744976043701,106.040000915527,2.97706913948059,16.5642127990723,0.0,0.0,0.0,2.28571438789368,0.0833333358168602,2.16996240615845,7.56047773361206,34.1399993896484,0.0,0.0,9.44629096984863,0.0,0.131445854902267,1.28942108154297,120.0,0.0,0.0,3.30192732810974,1.44868838787079,2.0,0.688795149326324,0.082793116569519,4.69837713241577,5.65685415267944,1.40419375896454,0.464182257652283,-0.00583294266834855,4.26396894454956,1.49826681613922,437.894836425781,1.0,0.0,0.191982254385948,-0.0110231041908264,3.00332260131836,476.984619140625,0.0202860198915005,2.0,-0.00359321758151054,1.95252978801727,0.300785630941391,0.788675129413605,0.0,0.0,-0.0235103368759155,1.44913530349731,6.0,582.19140625,0.5,446.965545654297,0.919957399368286,0.0,0.0,46.0,0.19245009124279,198.562622070312,0.0,0.681429803371429,0.0124225998297334,0.16666667163372,0.0,0.5,0.0,0.0,0.0,0.0,1.0,88.0,0.0,0.0,0.0,0.333333343267441,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,1.21802508831024,0.0,0.0945532098412514,13.9591836929321,21.268913269043,1.87801253795624,5.78000020980835,0.0,22.3289241790771,2.08670425415039,1.0,10.0623569488525,10.0,33.017219543457,747.039978027344,5.91300821304321,35.2110366821289,2.0,0.0833333358168602,0.0,2.49215793609619,0.467015862464905,4.28967475891113,13.2946825027466,65.1800003051758,0.5,0.0,37.0965042114258,0.0,0.541706025600433,3.18034100532532,617.0,2.0,0.0,13.9952611923218,3.46419262886047,0.0,2.31329822540283,0.301696985960007,9.23201751708984,12.3981561660767,6.82648849487305,1.50150609016418,-0.235018447041512,8.22828578948975,9.75944805145264,1329.27807617188,0.0,0.0,0.722434997558594,0.134829267859459,7.10593748092651,1602.69787597656,0.418590992689133,2.0,-0.0747206136584282,6.46253728866577,0.4915931224823,1.23125290870667,2.0,0.0,0.0228452831506729,5.09084510803223,10.0,2346.9404296875,0.5,2416.79931640625,2.90990948677063,0.0680413842201233,0.0,102.0,2.09917163848877,2171.73168945312,2.0,0.671094357967377,0.151062950491905,0.566635370254517,0.0,0.25,0.0,0.0,0.0,0.0,1.0,250.0,0.0,0.0,0.025000000372529,2.62074136734009,0.111510708928108,0.0,0.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.681285560131073,0.0,0.0796118155121803,8.59171581268311,12.7199764251709,0.897791862487793,3.3950617313385,0.0,13.3323707580566,1.00145995616913,0.0,6.61880207061768,6.0,18.6647415161133,397.019989013672,3.81538414955139,18.9971122741699,0.0,0.0,0.0,1.5625,0.136082768440247,2.78960061073303,8.55204200744629,52.0400009155273,0.0,2.0,12.9971113204956,0.0,0.310875236988068,1.98952960968018,176.0,0.0,0.0,6.12046384811401,1.94548285007477,0.0,1.35858237743378,0.030766174197197,5.7876935005188,11.106315612793,3.09814167022705,0.871011316776276,-0.00985705945640802,5.14408445358276,4.32624292373657,763.947143554688,0.0,0.0,0.386894524097443,-0.00288031622767448,4.40559387207031,884.426574707031,0.200391709804535,2.0,0.00240391958504915,3.62037038803101,0.311004221439362,0.743570029735565,2.0,0.0,-0.012502770870924,2.80134654045105,8.0,1210.79284667969,0.400000005960464,1122.134765625,1.53337299823761,0.0,0.0,62.0,1.00923633575439,653.528442382812,0.0,0.71962559223175,0.0689458549022675,0.248005643486977,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,108.0,0.0,0.0,0.0,3.96540641784668,0.0481125228106976,0.0,0.0
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.644113481044769,0.0,0.113859154284,13.4320983886719,27.6655807495117,0.842595636844635,6.25,0.0,24.6336917877197,0.737662374973297,0.0,9.04774475097656,3.0,34.6294898986816,304.089996337891,5.20305967330933,28.6263103485107,1.0,0.235702261328697,2.0,3.48444437980652,0.287457466125488,3.64736795425415,12.2507123947144,144.710006713867,1.65096366405487,0.0,28.0518188476562,1.0,0.474854648113251,2.49326467514038,578.0,0.0,0.458566069602966,1.55034387111664,2.32489705085754,2.0,1.73439431190491,0.490651518106461,8.20270824432373,6.06319618225098,3.03617382049561,0.934232831001282,-0.26998382806778,7.15861511230469,3.48097133636475,940.749633789062,0.0,0.0,0.554020643234253,-0.0687616541981697,5.67093706130981,1084.03588867188,0.299924612045288,4.0,0.266496360301971,4.38314771652222,0.35037836432457,1.03745746612549,0.0,0.0,-0.261955767869949,3.01582217216492,0.0,1453.76782226562,0.454545468091965,1123.6640625,2.28707909584045,0.0,4.0,84.0,1.37520980834961,1042.0419921875,1.0,,0.0239986199885607,0.25,0.0,0.481411129236221,0.0,0.0,0.0,0.721124768257141,0.833333313465118,292.0,0.0,0.0,0.113077633082867,2.52506470680237,0.111281804740429,0.0,1.0
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.796075522899628,0.0,0.0781284347176552,15.3900003433228,23.5378284454346,1.12242066860199,7.13580226898193,2.0,22.9902210235596,1.01459801197052,4.0,10.4495258331299,0.0,32.2040863037109,954.080017089844,6.06146907806396,28.5945777893066,2.0,0.0,6.0,5.11999988555908,0.136082768440247,4.61840295791626,13.8280630111694,,0.100000001490116,0.0,25.8980331420898,0.0,0.368390560150146,2.9039888381958,808.0,4.0,0.872871577739716,7.38071346282959,2.09341287612915,2.0,2.15783953666687,0.753251075744629,9.02487754821777,7.64750289916992,3.94405841827393,1.25642240047455,-0.441086739301682,8.4978551864624,4.2277512550354,983.791687011719,0.0,7.0,0.727217972278595,-0.143017560243607,5.77702951431274,1103.51428222656,0.359160959720612,0.0,0.321773022413254,5.39387178421021,0.586748540401459,1.56294882297516,0.0,0.0,0.0094056436792016,3.32986688613892,0.0,1424.59582519531,0.5,1278.39721679688,2.39103484153748,0.0,1.0,94.0,1.06531405448914,1029.44421386719,2.0,0.751900434494019,0.0,0.0,0.0,0.814325273036957,0.25,0.0,0.0,0.0,1.0,328.0,0.0,0.0,0.0,1.19055080413818,0.0500000007450581,0.0,0.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.435097366571426,0.0,0.0344681032001972,12.0714282989502,16.268913269043,0.557734251022339,5.77777767181396,0.0,15.4948320388794,0.544049918651581,1.0,8.31918334960938,3.0,20.712760925293,602.039978027344,4.39743566513062,19.2144832611084,1.0,0.0,3.0,3.96000003814697,0.0680413842201233,2.81415867805481,10.5520420074463,67.8399963378906,0.0,1.0,16.8548202514648,0.0,0.164266422390938,1.58411419391632,328.0,1.0,0.0,2.33481526374817,1.60537827014923,0.0,1.07918167114258,0.29498416185379,6.63022899627686,7.18844223022461,2.43320798873901,0.628866016864777,-0.144952550530434,5.83466577529907,2.93088245391846,703.625732421875,0.0,1.0,0.280694365501404,-0.0213297419250011,3.91976571083069,769.311462402344,0.139237225055695,3.0,0.0125794867053628,3.25076985359192,0.316794484853745,1.01474142074585,0.0,1.0,-0.0158577356487513,2.28936100006104,6.0,978.442321777344,0.444444447755814,908.439636230469,1.36763274669647,0.0,0.0,64.0,0.818795144557953,700.105895996094,1.0,0.781320512294769,0.0196418557316065,0.117851130664349,2.0,0.0,0.0,0.25,0.111111111938953,0.142857149243355,0.800000011920929,182.0,0.0,2.00593781471252,0.0,2.40685200691223,0.0240562614053488,2.05947661399841,0.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.342518478631973,0.0,0.0385360643267632,7.11111116409302,10.4944448471069,0.306271016597748,2.72222232818604,0.0,9.66446208953857,0.298112750053406,0.0,4.83396482467651,3.0,13.3289251327515,217.029998779297,2.53899097442627,11.8823909759521,1.0,0.0,0.0,1.70414197444916,0.0680413842201233,1.81825315952301,6.85337114334106,72.2699966430664,0.0,2.0,5.02445030212402,0.0,0.20412415266037,1.05158722400665,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.572996973991394,0.09298737347126,4.19837713241577,5.85380077362061,1.55802857875824,0.32458508014679,-0.0189520716667175,3.87279200553894,2.07593297958374,417.245635986328,0.0,0.0,0.0909610167145729,-0.0267242919653654,2.86036610603333,452.955139160156,0.00621129991486669,3.0,-0.000209629492019303,1.81676292419434,0.244108095765114,0.760079681873322,0.0,0.0,-0.0197017807513475,1.33160018920898,6.0,567.394409179688,0.400000005960464,430.126800537109,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,150.62841796875,0.0,0.669731736183167,0.0215165745466948,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,0.0,0.0,1.65096366405487,0.0240562614053488,0.0,0.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.343271672725677,0.0,0.058547168970108,6.69421482086182,12.3234071731567,0.418364018201828,2.55999994277954,0.0,12.6604595184326,0.357420712709427,0.0,5.20286798477173,3.0,17.7670211791992,199.029998779297,2.94723916053772,12.9925518035889,1.0,0.117851130664349,0.0,1.24099719524384,0.234708055853844,2.03756427764893,6.97469139099121,38.689998626709,0.0,0.0,7.77074480056763,0.0,0.330230087041855,1.35615253448486,108.0,0.0,0.0,2.44948983192444,1.29197371006012,0.0,0.885225236415863,0.358482718467712,4.86017322540283,6.89817905426025,1.95425176620483,0.499630033969879,-0.242228090763092,4.36928701400757,2.23966002464294,427.274810791016,0.0,1.0,0.21403905749321,0.0846905708312988,3.55187177658081,490.998901367188,0.0907282754778862,3.0,-0.0559304244816303,2.93724489212036,0.192386731505394,0.622008442878723,0.0,2.0,0.0349875167012215,2.07214522361755,6.0,658.041564941406,0.400000005960464,461.595001220703,1.23621129989624,0.0,0.0,52.0,0.668470025062561,220.76725769043,0.0,0.73182600736618,0.0138888889923692,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.447213590145111,0.666666686534882,86.0,0.0,0.0,0.0294627826660872,1.65096366405487,0.0580769516527653,0.0,0.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.457979053258896,0.0,0.0647992268204689,8.59171581268311,13.5489377975464,0.592117011547089,3.80622839927673,0.0,14.3283681869507,0.54393869638443,1.0,6.74721813201904,3.0,19.1028366088867,397.019989013672,3.8936824798584,15.3283681869507,0.0,0.117851130664349,0.0,1.85950410366058,0.234708055853844,2.68041300773621,8.38890552520752,18.4599990844727,0.0,0.0,10.9962759017944,0.0,0.310301214456558,1.81702029705048,197.0,0.0,0.0,5.57554531097412,1.32770919799805,0.0,1.23458707332611,0.304060280323029,5.89817810058594,8.83114051818848,2.12406396865845,0.725934505462646,-0.235097572207451,4.91881608963013,2.34669089317322,621.01220703125,0.0,2.0,0.385899424552917,0.0804841443896294,4.09520864486694,700.18017578125,0.20709490776062,3.0,0.0111519182100892,3.47019290924072,0.235702261328697,0.537457466125488,1.0,2.0,-0.0127060227096081,2.41545534133911,6.0,916.058227539062,0.428571432828903,743.60791015625,1.60457706451416,0.0,1.0,60.0,1.09054040908813,491.456451416016,0.0,0.78868567943573,0.0138888889923692,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.75,140.0,0.0,1.86186528205872,0.0294627826660872,1.65096366405487,0.0580769516527653,0.669432938098907,1.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.468979686498642,0.0,0.0344681032001972,10.0833330154419,15.0433835983276,0.492851674556732,4.296875,0.0,14.1034860610962,0.419251322746277,0.0,6.48135948181152,3.0,18.767578125,268.049987792969,3.22783660888672,19.2107582092285,0.0,0.0,0.0,2.49307489395142,0.0680413842201233,2.18336296081543,9.13782787322998,69.3899993896484,0.0,1.0,13.519003868103,0.0,0.155437618494034,1.42410337924957,198.0,0.0,0.0,1.65096366405487,2.0572657585144,2.0,0.835311770439148,0.229153513908386,5.64706563949585,5.85380077362061,2.41016173362732,0.449176132678986,-0.0825120359659195,4.96276092529297,2.78176879882812,509.045867919922,0.0,0.0,0.1983472853899,-0.0231492687016726,3.85470700263977,566.900573730469,0.0748451724648476,3.0,0.0242553763091564,2.71250510215759,0.254062294960022,0.902368903160095,0.0,1.0,-0.0857987850904465,1.84423387050629,6.0,733.18359375,0.428571432828903,662.680236816406,1.11081850528717,0.0,0.0,56.0,0.659777402877808,380.175262451172,0.0,0.729540884494781,0.0320644564926624,0.284517794847488,1.0,0.5,0.0,0.0,0.0,0.333333343267441,0.75,122.0,0.25,0.825481832027435,0.0,1.65096366405487,0.0240562614053488,0.965489387512207,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.482122391462326,0.0,0.0737416818737984,7.63888883590698,11.3599882125854,0.609116733074188,3.1640625,0.0,12.1661853790283,0.679712653160095,0.0,6.11880207061768,7.0,16.3323707580566,331.010009765625,3.60405921936035,14.3323707580566,0.0,0.0,0.0,1.60000002384186,0.151374712586403,2.60658812522888,7.68179845809937,26.0200004577637,0.0,1.0,8.33237075805664,0.0,0.282117545604706,1.773521900177,144.0,0.0,0.0,8.78097438812256,1.29197371006012,0.0,1.20779895782471,0.0153828430920839,5.36017322540283,10.6178750991821,1.95425176620483,0.829344630241394,-0.00503009604290128,4.72284078598022,2.71106457710266,657.628723144531,0.0,0.0,0.363746374845505,-0.00247596204280853,3.80187177658081,748.883422851562,0.17153961956501,1.0,-0.000175877154106274,3.1080687046051,0.262891709804535,0.622008442878723,2.0,0.0,-9.36767992243404e-06,2.60960268974304,8.0,990.101684570312,0.5,836.441589355469,1.43704426288605,0.0,0.0,56.0,0.811929047107697,432.028717041016,0.0,0.825667262077332,0.0277777779847383,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,1.0,108.0,0.0,0.0,0.0,1.65096366405487,0.0518340393900871,0.0,0.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.314661234617233,0.0,0.0826685503125191,5.76000022888184,9.77446937561035,0.331264495849609,2.31952667236328,0.0,10.6641836166382,0.273924201726913,0.0,5.07945680618286,5.0,10.3320922851562,252.009994506836,3.13198447227478,9.66418361663818,0.0,0.0,1.0,1.27999997138977,0.268728733062744,2.23265886306763,6.10444784164429,12.5299997329712,0.0,0.0,5.66418409347534,0.0,0.294627815485001,1.3380241394043,87.0,0.0,0.0,6.94562911987305,0.70710676908493,0.0,0.860139191150665,0.17878982424736,4.46632671356201,6.08555364608765,0.916666686534882,0.491639584302902,-0.0882934257388115,3.73552012443542,0.942809045314789,410.767578125,0.0,1.0,0.172737121582031,-0.00176034099422395,2.64982986450195,464.388854980469,0.0783464834094048,1.0,0.000579445681069046,2.07697582244873,0.179558381438255,0.333333343267441,1.0,1.0,7.68957906984724e-05,1.44570577144623,5.0,490.266815185547,0.400000005960464,399.434936523438,0.589255630970001,0.0,1.0,46.0,0.333333343267441,189.687911987305,0.0,0.870695114135742,0.0277777779847383,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,79.0,0.0,0.0,0.0,1.0,0.087630569934845,0.0,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,3.0,4.50204420089722,0.0,2.0,0.0,2.58178520202637,0.0,2.0,1.66242146492004,0.0,1.58178508281708,19.0100002288818,0.626466155052185,0.0,0.0,0.0,0.0,0.0,0.0,0.154303357005119,2.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,1.41421353816986,0.0,0.0,0.0,-0.0280794370919466,0.70710676908493,0.0,36.8776245117188,0.0,0.0,0.0,-0.00705485558137298,0.0,25.1212348937988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.5563592910767,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.554946601390839,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,2.54504346847534,5.76183605194092,0.050983615219593,14.0625,16.7744693756104,3.04190325737,4.34911251068115,0.0,16.3320922851562,4.01235008239746,0.0,11.6019144058228,2.0,26.6641845703125,1360.01000976562,5.8783073425293,26.3283672332764,1.0,0.0,7.0,3.25,0.0555555559694767,6.70864915847778,12.723614692688,20.2299995422363,0.0,0.0,27.3246440887451,0.0,0.16666667163372,2.8702826499939,392.0,0.0,0.0,0.5,4.23766851425171,0.0,1.92223536968231,0.0542099289596081,7.03171062469482,5.11154460906982,6.63111352920532,1.46375644207001,-0.022729180753231,8.38072967529297,9.6698064804077,1162.05151367188,,0.0,0.662971496582031,0.00218277052044868,4.80670404434204,1343.06982421875,0.305070132017136,4.0,-0.00586500903591514,3.95738744735718,2.86690592765808,3.44887828826904,3.0,0.0,0.00385320861823857,3.03390645980835,3.0,1959.61437988281,0.333333343267441,1870.52038574219,1.39334714412689,0.577350258827209,0.0,84.0,0.768928706645966,1646.66882324219,0.0,0.968703031539917,0.465287566184998,0.843189537525177,7.0,0.0,0.0,0.0,5.04674816131592,0.0,0.5,154.0,0.0,3.97268962860107,0.0,3.53277564048767,0.020833333954215,9.26410293579102,0.0
+InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,2.29503870010376,0.0,0.263590276241302,16.9094696044922,27.5489387512207,3.74004077911377,6.25,0.0,31.6641845703125,5.36875486373901,0.0,13.8994007110596,4.0,49.328369140625,1375.02001953125,8.87833309173584,60.6567344665527,0.0,0.0,0.0,2.29362869262695,0.351851850748062,7.15392780303955,17.4134845733643,34.1399993896484,0.0,0.0,59.3209190368652,0.0,0.775404095649719,5.9295802116394,1377.0,4.0,0.0,15.2157716751099,5.4715256690979,2.0,4.77788686752319,0.261925518512726,12.7540197372437,39.3146438598633,10.4888219833374,3.78488421440125,-0.0587289072573185,11.9073858261108,17.8303298950195,2527.49169921875,0.0,0.0,2.50413107872009,-0.0845136046409607,11.6396503448486,3216.98950195312,1.79771137237549,2.0,0.00877221021801233,10.9224720001221,0.864859580993652,1.69578456878662,8.0,0.0,0.0161082707345486,10.1002359390259,14.0,5078.75244140625,0.454545468091965,5863.98095703125,7.91218423843384,0.0,0.0,158.0,6.62304544448853,5287.232421875,0.0,0.812507212162018,0.252060204744339,0.754972636699677,0.0,0.142857149243355,0.0,0.0,0.0,0.0,0.833333313465118,500.0,0.0,0.0,0.0,25.6713905334473,0.141901090741158,0.0,8.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.439748793840408,0.0,0.0,9.0,9.77446937561035,0.402236461639404,6.125,0.0,8.33209228515625,0.249767690896988,0.0,6.56009769439697,0.0,8.33209228515625,604.010009765625,3.95518612861633,8.66418361663818,1.0,0.0,3.0,4.5,0.0,2.59907650947571,7.11288404464722,20.2299995422363,0.0,0.0,6.66418409347534,0.0,0.0,1.8014749288559,104.0,0.0,0.0,4.61053943634033,0.55258584022522,0.0,0.917309939861298,0.0831926763057709,4.34606504440308,3.49413561820984,0.594861328601837,0.497562438249588,-0.0340108722448349,2.8247504234314,0.306186228990555,391.716217041016,0.0,5.0,0.208887293934822,-0.00637883879244328,2.12062644958496,381.131378173828,0.0,0.0,-0.00116552773397416,1.18972265720367,0.20412415266037,0.20412415266037,0.0,0.0,-4.08006890211254e-05,0.577350258827209,0.0,380.83154296875,0.5,334.722686767578,0.288675129413605,0.0,4.0,32.0,0.0,226.124649047852,0.0,0.746533513069153,0.0,0.0,2.0,0.0,0.0,0.0,0.16666667163372,0.0,1.0,74.0,0.0,3.60465431213379,0.0,0.0,0.0,0.70710676908493,0.0
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,1.41859936714172,0.0,0.186105743050575,14.9173555374146,22.2144203186035,2.19773721694946,6.40582704544067,1.0,23.8553771972656,2.86741495132446,1.0,11.8218698501587,5.0,34.2121505737305,1384.05004882812,7.08599138259888,38.8211784362793,1.0,0.078567422926426,4.0,2.97890758514404,0.337101519107819,5.25204038619995,14.1125192642212,62.7700004577637,0.908560276031494,0.0,36.3504867553711,1.0,0.464726060628891,3.92032742500305,721.0,2.0,1.44224953651428,6.98670530319214,3.07113313674927,0.0,2.98904967308044,0.372330754995346,9.70270824432373,12.2722549438477,5.35698843002319,2.18924808502197,-0.134614482522011,8.60268783569336,8.27023887634277,1481.31555175781,0.0,2.0,1.25271391868591,-0.237602576613426,7.38558292388916,1768.42504882812,0.684713006019592,1.0,0.313766151666641,6.39795684814453,0.637149393558502,1.24098742008209,1.0,0.0,-0.166544139385223,5.51894855499268,6.0,2545.02294921875,0.5,2806.00244140625,3.77314305305481,0.0,3.0,106.0,2.60329508781433,2423.27490234375,2.0,0.729826927185059,0.12681370973587,0.310543835163116,2.0,0.0,0.0,0.0,0.200000002980232,0.0,1.0,276.0,0.0,2.53990054130554,0.0430331490933895,7.18623638153076,0.146298781037331,3.48638963699341,0.0
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,3.01424336433411,0.0,0.203464180231094,33.3657836914062,62.6656799316406,4.0197319984436,13.7786178588867,0.0,67.0589599609375,4.76975393295288,0.0,22.1047954559326,13.0,85.9731903076172,2634.14990234375,13.5235013961792,97.9801940917969,5.0,0.0,1.0,7.37240076065063,0.32313871383667,10.4279823303223,30.2334747314453,235.630004882812,2.06597971916199,0.0,99.2177658081055,0.0,0.670654773712158,7.30266427993774,6510.0,0.0,0.0,14.1607027053833,8.66532325744629,4.0,5.10788440704346,0.765377283096313,19.8962154388428,33.4767951965332,14.0799560546875,3.46980285644531,-0.25816535949707,19.5451278686523,20.1104774475098,3285.08374023438,0.0,1.0,1.96815633773804,-0.0866265818476677,15.6627817153931,3927.7880859375,1.11830723285675,9.0,-0.072742260992527,13.3328876495361,1.59280776977539,4.69973373413086,5.0,0.0,0.0328629799187183,10.8570470809937,21.0,5774.7705078125,0.5,6160.71826171875,7.96938610076904,0.577350258827209,0.0,230.0,5.7568564414978,5528.416015625,4.0,0.871972858905792,0.346569418907166,1.40011060237885,0.0,4.14433002471924,0.0,0.0,0.0,0.0,1.0,1284.0,0.0,0.0,0.0,17.2200527191162,0.115264415740967,0.0,0.0
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.33905890583992,0.0,0.0782360136508942,11.1111106872559,19.0978755950928,0.359042286872864,5.10416650772095,0.0,20.6567363739014,0.391287118196487,0.0,8.92552185058594,4.0,20.6567363739014,784.039978027344,5.48871374130249,20.5414905548096,0.0,0.0,4.0,3.76923084259033,0.25,4.00755071640015,10.7946825027466,43.5200004577637,0.0,0.0,17.1028366088867,0.0,0.353553384542465,2.14869022369385,509.0,0.0,0.0,7.43807697296143,1.10172760486603,0.0,1.22457730770111,0.666455984115601,7.89897966384888,10.8086843490601,1.40824830532074,0.797466158866882,-0.286281794309616,6.94010877609253,1.83155286312103,714.406616210938,0.0,4.0,0.427195847034454,-0.177387833595276,4.67423439025879,814.649597167969,0.23789669573307,2.0,0.11322183907032,3.44684481620789,0.371785014867783,0.81649661064148,0.0,4.0,0.119487747550011,2.67354035377502,6.0,889.694152832031,0.5,830.741027832031,1.79911375045776,0.0,2.0,84.0,1.19570577144623,705.812133789062,0.0,0.988411009311676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,280.0,0.0,0.0,0.0,1.53261888027191,0.0758903026580811,0.0,0.0
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.148442402482033,0.0,0.0,6.0,7.49444532394409,0.0430331490933895,3.20000004768372,1.0,6.02445030212402,0.0,0.0,3.7172691822052,0.0,6.05202198028564,139.029998779297,1.77543461322784,5.0517430305481,0.0,0.0,2.0,3.0,0.0,0.935856580734253,4.99156379699707,46.3300018310547,0.0,1.0,1.33209192752838,0.0,0.0,0.500542044639587,31.0,0.0,0.0,0.5,0.577350258827209,1.0,0.0745356008410454,0.191675037145615,2.80806040763855,0.0,0.288675129413605,0.0,-0.126619562506676,1.92166829109192,0.0,172.325439453125,0.0,1.0,0.0,0.0494062379002571,1.39384686946869,158.43928527832,0.0,0.0,-0.0129287652671337,0.288675129413605,0.105409257113934,0.288675129413605,0.0,0.0,-0.00569543149322271,0.0,0.0,145.985885620117,0.5,90.6749114990234,0.0,0.0,0.0,20.0,0.0,17.6913776397705,0.0,0.491822421550751,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,29.0,1.0,1.15470051765442,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,2.22471976280212,0.0,0.0879636183381081,15.3900003433228,34.7133712768555,2.94812321662903,5.41311120986938,0.0,37.3484191894531,3.5958423614502,0.0,11.1157712936401,6.0,44.1635322570801,747.070007324219,7.34200096130371,46.6720008850098,0.0,0.0,2.0,3.02958583831787,0.138888895511627,6.17821025848389,14.2591485977173,111.059997558594,0.0,1.0,46.502368927002,0.0,0.230348020792007,4.41410636901855,630.0,0.0,0.0,7.25204372406006,4.78191518783569,4.0,2.95358514785767,0.327840328216553,8.77100372314453,12.1917543411255,7.21552610397339,2.08060169219971,-0.119722232222557,9.11066246032715,9.8835391998291,1779.25756835938,0.0,1.0,1.38348722457886,-0.0148145323619246,6.72455835342407,2105.9287109375,0.927955090999603,2.0,-0.00402208371087909,5.2823429107666,1.17948949337006,2.9243700504303,2.0,0.0,0.0249638855457306,4.24597978591919,8.0,3148.51123046875,0.5,3249.5712890625,2.91572117805481,0.492799282073975,0.0,102.0,2.3995349407196,2841.99560546875,0.0,0.865915715694427,0.266069859266281,0.789851784706116,1.0,1.30139529705048,0.0,0.0,0.0,0.0,1.0,240.0,0.0,1.64560854434967,0.0,3.96540641784668,0.0486111119389534,0.918299555778503,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,2.37673115730286,0.0,0.095069095492363,15.3900003433228,57.5637664794922,3.64608716964722,6.18549346923828,0.0,29.7586860656738,4.33341360092163,0.0,13.3656196594238,8.0,65.800422668457,499.049987792969,7.34349346160889,47.5173721313477,0.0,0.0,1.0,3.98615908622742,0.16666667163372,7.31953859329224,14.0436058044434,0.0,0.0,0.0,55.3243217468262,0.0,0.262891709804535,3.8926100730896,678.0,0.0,0.0,8.69190216064453,3.20785856246948,0.0,2.88878059387207,0.181655734777451,8.8760290145874,15.6241292953491,5.42788887023926,1.95020616054535,-0.0869998782873154,8.93171310424805,7.53105354309082,1673.93530273438,5.0,0.0,1.02205514907837,-0.0154476864263415,6.13676261901855,1946.03723144531,0.878574252128601,4.0,0.012772997841239,5.08907318115234,2.48497605323792,2.37293410301208,2.0,0.0,0.0449863858520985,4.08747339248657,10.0,2693.67822265625,0.5,2666.55395507812,2.3177433013916,0.288675129413605,0.0,98.0,1.95164883136749,2458.00244140625,0.0,0.674894511699677,0.326477825641632,0.38490018248558,0.0,0.0,0.0,0.0,0.0,0.0,1.0,290.0,0.0,0.0,0.0,3.34162521362305,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,4.0,19.4255065917969,0.0,1.33333337306976,0.0,6.90347480773926,0.0,2.0,3.47489356994629,0.0,14.6162281036377,13.0200004577637,1.48744678497314,0.0,0.0,0.0,0.0,,0.0,1.44464087486267,3.5773503780365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0571735762059689,1.73205077648163,0.0,0.0,0.0,-0.0317894145846367,1.73205077648163,0.0,162.377029418945,2.0,0.0,0.0,0.00320262531749904,0.0,136.303680419922,0.0,0.0,0.0,0.0,0.454568654298782,0.577350258827209,0.0,0.0,0.0,0.0,0.0,101.137573242188,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.725713610649109,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.626712560653687,0.0,0.0652223899960518,7.11111116409302,17.0727424621582,0.5552698969841,2.72222232818604,0.0,11.1179227828979,0.69042432308197,0.0,5.94329452514648,3.0,16.2358455657959,217.020004272461,3.09365582466125,14.4020309448242,0.0,0.0,1.0,1.70414197444916,0.0680413842201233,2.43734574317932,6.85337114334106,26.0200004577637,0.0,1.0,8.56019496917725,0.0,0.20412415266037,1.47638130187988,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.791878700256348,0.0420913361012936,4.19837713241577,5.85380077362061,1.55802857875824,0.556764721870422,-0.0126595860347152,3.87279200553894,2.07593297958374,508.080657958984,1.0,0.0,0.157722011208534,-0.000765896809753031,2.86036610603333,550.556274414062,0.0138888889923692,3.0,-0.0187067035585642,1.81676292419434,0.416653126478195,0.760079681873322,1.0,0.0,0.0152538828551769,1.33160018920898,5.0,689.138488769531,0.400000005960464,527.331237792969,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,186.023178100586,0.0,0.629954278469086,0.0481125228106976,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,1.14471423625946,0.0,1.65096366405487,0.0240562614053488,1.5,0.0
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,1.16005635261536,0.0,0.0526229776442051,16.3718814849854,21.5489387512207,1.74711382389069,7.85204076766968,0.0,21.6641845703125,2.00142669677734,0.0,11.9274425506592,8.0,29.3283672332764,1301.02001953125,6.96126842498779,31.3283672332764,2.0,0.0,2.0,4.25,0.16666667163372,4.75796175003052,14.5351696014404,40.4599990844727,0.0,0.0,28.6641845703125,0.0,0.262891709804535,3.50291633605957,814.0,2.0,0.0,12.1977014541626,2.7227041721344,0.0,2.50871586799622,0.112795472145081,9.65139675140381,21.1690063476562,4.2030177116394,1.6406888961792,-0.0354328788816929,8.18410968780518,5.70888519287109,1395.02160644531,0.0,2.0,0.743891835212708,-0.0208534728735685,6.82477712631226,1598.05151367188,0.425686538219452,4.0,-0.00503200432285666,5.39936637878418,0.492514550685883,1.18284916877747,4.0,0.0,-0.00484115490689874,4.36243915557861,10.0,2143.703125,0.454545468091965,2271.841796875,2.51379179954529,0.0,2.0,98.0,1.64876699447632,2004.98266601562,0.0,0.878959596157074,0.090175561606884,0.191638320684433,2.0,0.090909093618393,0.0,0.0,0.200000002980232,0.0,0.833333313465118,340.0,0.0,4.84388399124146,0.0,5.00828838348389,0.0555555559694767,3.15561699867249,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.219416096806526,0.0,0.0226804614067078,8.10000038146973,10.7199764251709,0.255742847919464,4.76033067703247,0.0,10.5261735916138,0.218446180224419,0.0,5.87831497192383,5.0,11.3323707580566,394.019989013672,3.40646553039551,9.33237075805664,0.0,0.0,1.0,3.11111116409302,0.102062076330185,2.18972277641296,7.23420429229736,38.0499992370605,0.0,1.0,6.4985556602478,1.0,0.0721687823534012,1.40083742141724,133.0,0.0,0.0,9.56307411193848,0.433012694120407,0.0,0.86118358373642,0.0290365051478148,4.93185186386108,4.44554471969604,0.61237245798111,0.533909201622009,-0.00605560187250376,3.64626431465149,0.679412364959717,487.872589111328,0.0,2.0,0.197141528129578,-0.010377530939877,2.69067072868347,509.635894775391,0.087630569934845,1.0,0.000362507096724585,1.96861410140991,0.117851130664349,0.20412415266037,1.0,0.0,0.0012943281326443,1.51341998577118,5.0,571.114074707031,0.428571432828903,456.548217773438,0.637136876583099,0.0,1.0,42.0,0.348461717367172,276.974090576172,0.0,0.73253071308136,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.75,107.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.03717517852783,0.0,0.155846387147903,10.1730108261108,16.4399528503418,1.38907468318939,3.78559994697571,1.0,18.3294811248779,1.59772276878357,1.0,8.28117847442627,5.0,27.2432613372803,519.039978027344,4.74225807189941,26.9942226409912,0.0,0.078567422926426,0.0,1.55555558204651,0.39694020152092,3.56240057945251,10.4138488769531,52.0099983215332,0.25,0.0,19.5232849121094,1.0,0.666987478733063,2.7032482624054,324.0,1.0,0.63245552778244,4.20685720443726,2.9106605052948,0.0,1.87449431419373,0.212104231119156,7.2708568572998,9.65257549285889,4.71656513214111,1.25759768486023,-0.165794491767883,6.68555355072021,6.74198770523071,1030.96740722656,0.0,0.0,0.696886301040649,0.0952870771288872,6.15541410446167,1246.34375,0.403339833021164,2.0,-0.0541943870484829,5.16485643386841,0.431473314762115,1.00306725502014,1.0,0.0,0.0285146664828062,4.26659250259399,7.0,1836.91455078125,0.428571432828903,1711.94055175781,2.91870903968811,0.0,0.0,84.0,2.08540463447571,1171.33422851562,0.0,0.793193876743317,0.113039240241051,0.393802672624588,1.0,0.0,0.0,0.577350258827209,0.0,0.0,0.75,182.0,0.5,1.04397451877594,0.0279508493840694,5.29611921310425,0.114389039576054,1.67081260681152,0.0
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,0.0,0.0,5.0,14.2256288528442,0.0,1.0,0.0,14.2255973815918,0.0,0.0,2.5780336856842,0.0,10.6468143463135,16.0499992370605,1.48355901241302,0.0,2.0,0.0,0.0,,0.0,0.951187908649445,4.5,82.9800033569336,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.0,0.269426554441452,2.0,0.0,0.0,0.0,-0.207490846514702,3.0,0.0,148.317184448242,0.0,0.0,0.0,0.0727775692939758,0.0,129.13410949707,0.0,0.0,0.0,0.0,0.270859599113464,2.0,0.0,0.0,0.0,0.0,0.0,165.526519775391,0.5,0.0,0.0,0.5,0.0,20.0,0.0,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.113807119429111,0.0,0.0,10.0,11.4944448471069,0.0743570029735565,7.11111116409302,1.0,10.1906356811523,0.0525783412158489,1.0,6.57869625091553,0.0,10.218207359314,439.029998779297,3.51466870307922,9.21792888641357,0.0,0.0,1.0,7.0,0.0,2.11935091018677,7.81999111175537,32.6699981689453,0.0,0.0,6.66446256637573,0.0,0.0,1.10311305522919,153.0,0.0,1.0,4.32963848114014,0.492799282073975,1.0,0.509152948856354,0.242558270692825,4.80806064605713,0.0,0.348461717367172,0.242425292730331,-0.122599929571152,3.3627552986145,0.246399641036987,382.152954101562,0.0,3.0,0.118828162550926,-0.0325556173920631,2.24740028381348,367.139739990234,0.0740175619721413,0.0,0.0491257235407829,1.12370014190674,0.115470051765442,0.288675129413605,0.0,0.0,-0.00329730147495866,0.669575989246368,0.0,355.513732910156,0.5,298.146514892578,0.378354996442795,0.0,3.0,36.0,0.246399641036987,230.623107910156,1.0,0.738127768039703,0.0,0.0,2.0,0.0,0.0,0.0,0.142857149243355,0.0,1.0,109.0,0.0,3.10267162322998,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,1.31039571762085,0.0,0.0,30.0,35.2578048706055,1.58059680461884,16.6077423095703,0.0,31.9902210235596,1.68951714038849,4.0,18.6685161590576,0.0,42.730583190918,3619.10009765625,10.2554941177368,42.7024078369141,3.0,0.0,6.0,15.462381362915,0.0,8.12771415710449,23.267219543457,176.740005493164,1.11903464794159,1.0,49.3116989135742,1.0,0.0,4.06349086761475,2789.0,4.0,0.0,3.67538690567017,3.35486268997192,1.0,2.74918270111084,0.726246118545532,13.9545040130615,12.0357456207275,4.51628255844116,1.65589141845703,-0.387932687997818,12.7873563766479,6.50682544708252,1708.99597167969,0.0,5.0,0.878608703613281,-0.092738039791584,7.53278732299805,1846.70373535156,0.492544233798981,0.0,0.364743918180466,5.80064392089844,1.39211881160736,2.64185523986816,0.0,0.0,-0.344404190778732,4.48357772827148,0.0,2276.33081054688,0.466666668653488,2371.685546875,2.48678255081177,0.0,7.0,132.0,1.54762482643127,2587.0791015625,3.0,0.829597771167755,0.036514837294817,0.235702261328697,5.0,0.899644255638123,0.0,1.22481966018677,1.62786448001862,0.0,0.875,672.0,0.0,4.24137115478516,0.0,8.15471458435059,0.0,8.94262599945068,1.0
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,1.6759979724884,0.0,0.095069095492363,14.4099721908569,48.8510131835938,2.2754955291748,6.43787002563477,0.0,26.8069496154785,2.61753058433533,0.0,12.3090763092041,8.0,45.4231796264648,535.039978027344,6.99661874771118,41.613899230957,0.0,0.0,1.0,3.75,0.16666667163372,5.95188140869141,13.1209554672241,0.0,0.0,0.0,43.5173721313477,0.0,0.262891709804535,3.71812534332275,603.0,0.0,0.0,8.69190216064453,2.59419345855713,0.0,2.65753102302551,0.148104220628738,8.5753870010376,17.8274536132812,4.01762342453003,1.81439125537872,-0.0611044876277447,7.86127090454102,5.39508724212646,1453.10961914062,4.0,0.0,0.97217833995819,-0.0235431902110577,5.97948932647705,1664.759765625,0.754593133926392,4.0,0.010689465329051,4.81508874893188,1.08231937885284,1.35512804985046,2.0,0.0,0.0376931950449944,3.88704609870911,10.0,2228.96215820312,0.5,2238.13403320312,2.23566174507141,0.0,0.0,90.0,1.73965048789978,1931.59460449219,0.0,0.782925963401794,0.162698417901993,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,1.0,277.0,0.0,0.0,0.0,5.31369256973267,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,3.2610764503479,0.0,0.0907718539237976,16.3718814849854,59.3382377624512,4.27517080307007,6.01171875,0.0,31.0907783508301,5.03488159179688,0.0,13.7354831695557,8.0,69.7966995239258,520.059997558594,7.45107460021973,64.6417007446289,1.0,0.0,1.0,3.27662110328674,0.16666667163372,7.37605953216553,14.9662551879883,20.2299995422363,0.0,0.0,60.6526908874512,0.0,0.25,4.25868463516235,744.0,0.0,0.0,8.69190216064453,5.67183017730713,,2.78280520439148,0.276212781667709,9.24803733825684,12.3619976043701,8.12655830383301,1.83735752105713,-0.0928479954600334,9.4462833404541,11.0436019897461,1788.92126464844,,0.0,1.0295535326004,-0.105688974261284,7.34388542175293,2118.89111328125,0.785712778568268,4.0,0.0800458118319511,5.27759647369385,2.46805334091187,2.65470051765442,2.0,,0.043412908911705,4.07032012939453,10.0,3077.27563476562,0.5,3252.53540039062,2.62091851234436,0.333333343267441,0.0,106.0,1.85684418678284,2800.99780273438,0.0,0.652080416679382,0.788515388965607,1.51036298274994,0.0,0.0,0.0,0.0,0.0,0.0,1.0,301.0,0.0,0.0,0.0,1.53261888027191,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.265360414981842,0.0,0.0,10.0,14.1233472824097,0.147634759545326,4.76033067703247,1.0,12.0451154708862,0.0991049334406853,0.0,5.0663857460022,0.0,15.0133867263794,106.080001831055,2.14214968681335,13.1006908416748,0.0,0.0,0.0,4.48000001907349,0.0,1.32277643680573,8.14626407623291,102.690002441406,0.333333343267441,0.0,11.8469696044922,1.0,0.0,0.643270075321198,130.0,1.0,2.37841415405273,0.0,1.41222512722015,3.0,0.199653878808022,0.157858401536942,4.57458591461182,0.0,1.54151904582977,0.0682109594345093,-0.0916610360145569,3.99236512184143,1.48079812526703,273.602447509766,0.0,0.0,0.00745355989784002,0.103301033377647,2.45854473114014,281.453369140625,0.0,0.0,-0.145895257592201,1.37824678421021,0.193169504404068,0.879652798175812,0.0,0.0,0.080022431910038,0.560840666294098,0.0,319.592895507812,0.5,262.471405029297,0.19245009124279,0.0,0.0,40.0,0.0,163.687026977539,1.0,0.658083200454712,0.025000000372529,0.16666667163372,1.0,0.721124768257141,0.333333343267441,0.81649661064148,0.0,0.0,1.0,81.0,0.81649661064148,0.0,0.0,0.0,0.0,0.5,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.898287653923035,0.0,0.0699819251894951,12.0714282989502,37.3448333740234,1.35477447509766,5.77777767181396,1.0,27.6194343566895,1.61784827709198,0.0,9.65240097045898,0.0,32.3978004455566,659.070007324219,6.06197643280029,31.7766342163086,0.0,0.0,6.0,3.27272725105286,0.0721687823534012,4.24890756607056,10.4413108825684,51.3800010681152,0.0,0.0,33.3348693847656,1.0,0.174230858683586,2.88193941116333,307.0,0.0,0.5,6.77558326721191,2.18041300773621,1.0,2.16484761238098,0.477108985185623,6.72649192810059,0.0,3.33692455291748,1.55598962306976,-0.397071927785873,5.48896408081055,4.0737771987915,641.551086425781,2.0,7.0,0.758107721805573,0.344842195510864,4.27465677261353,689.76708984375,0.390322476625443,0.0,-0.114247798919678,3.22316241264343,0.378565520048141,0.946923434734344,0.0,1.0,-0.287226319313049,2.53118348121643,0.0,855.246337890625,0.5,868.334594726562,1.22888016700745,0.144337564706802,1.0,64.0,0.650524497032166,701.925476074219,0.0,0.596083223819733,0.0862803980708122,0.27629292011261,0.0,0.0,0.0,0.0,0.0,0.5,1.0,162.0,0.0,0.0,0.0,0.0,0.0433229357004166,0.0,0.0
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,1.10366296768188,0.0,0.220315843820572,11.1111106872559,16.7199764251709,1.78581929206848,4.34911251068115,0.0,18.6647415161133,2.25187015533447,0.0,9.27312278747559,7.0,27.1632976531982,784.02001953125,5.57460737228394,27.9971122741699,0.0,0.0641500279307365,2.0,1.76454293727875,0.378179311752319,4.03799438476562,11.1209554672241,,0.0,1.0,23.6647415161133,0.0,0.731359124183655,3.11265015602112,385.0,0.0,0.0,8.96037006378174,2.62204074859619,0.0,2.41198134422302,0.0798927396535873,7.80886173248291,16.0852966308594,4.89045429229736,1.72691679000854,-0.0383247584104538,6.93020248413086,7.40815782546997,1193.11608886719,0.0,1.0,0.989876449108124,-0.00582101196050644,6.21336984634399,1444.09790039062,0.592015862464905,1.0,0.00149461149703711,5.64660453796387,0.448718994855881,0.969088971614838,2.0,0.0,-0.0138339251279831,4.87830018997192,10.0,2139.73315429688,0.428571432828903,2088.39868164062,3.37217712402344,0.0,0.0,88.0,2.42337965965271,1584.32751464844,0.0,0.82245922088623,0.103744678199291,0.277777791023254,1.0,0.0,0.0,0.0,0.0,0.0,0.75,190.0,0.200000002980232,2.02218580245972,0.0279508493840694,5.29611921310425,0.136147990822792,1.29320466518402,0.0
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.720089793205261,0.0,0.0674257501959801,14.0625,27.3771915435791,0.86339420080185,5.55765581130981,0.0,28.1771411895752,0.69110518693924,3.0,8.53178119659424,1.0,32.7134857177734,489.100006103516,4.55964946746826,24.7582416534424,2.0,0.096225045621395,3.0,4.42361116409302,0.219821989536285,3.20646286010742,12.3449354171753,,0.0,0.0,23.6017208099365,0.0,0.322104275226593,1.92536985874176,470.0,0.0,0.81649661064148,1.31037068367004,2.69407677650452,3.0,1.20938873291016,0.675445020198822,7.31034898757935,2.94168281555176,3.66799902915955,0.58836030960083,-0.517523109912872,7.57924890518188,3.89992117881775,560.570556640625,0.0,2.0,0.298830062150955,0.146850258111954,4.55672597885132,639.597473144531,0.16577160358429,2.0,0.208081766963005,3.49988985061646,0.483709126710892,2.4018611907959,0.0,1.0,-0.295440196990967,2.24338936805725,0.0,857.09912109375,0.5,715.7509765625,1.40198934078217,0.353553384542465,0.0,78.0,0.878304839134216,539.75537109375,0.0,0.632641613483429,0.0653902590274811,0.287863373756409,1.0,2.17637634277344,0.5,0.0,0.0,1.61098504066467,1.0,205.0,0.0,0.908560276031494,0.0288675129413605,0.5,0.0621898733079433,1.15470051765442,0.0
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,1.79032766819,0.0,0.132178902626038,22.6800003051758,40.719554901123,2.40507578849792,9.87128162384033,0.0,34.6087532043457,3.11953163146973,3.0,15.6805086135864,6.0,52.4932632446289,1548.07995605469,8.94531059265137,59.1099891662598,3.0,0.0,1.0,5.38903045654297,0.202978551387787,6.93182516098022,20.4219207763672,116.419998168945,0.0,0.0,62.662036895752,0.0,0.422605067491531,4.77017259597778,2061.0,3.0,0.0,7.50630474090576,4.99356889724731,2.0,3.36330151557922,0.726965606212616,13.2737646102905,17.8811626434326,7.97306680679321,2.37065768241882,-0.352679580450058,12.4878435134888,12.3901224136353,1849.86596679688,1.0,2.0,1.20155489444733,0.0549180395901203,9.9665355682373,2181.7900390625,0.686477243900299,6.0,-0.0242920722812414,8.4501428604126,0.962798416614532,2.27563285827637,4.0,1.0,-0.11285687237978,6.88363075256348,8.0,3080.41528320312,0.5,3280.7109375,4.27321147918701,0.0,4.0,146.0,2.85468578338623,2949.25024414062,1.0,0.773833394050598,0.151590794324875,0.625762522220612,1.0,1.87071561813354,0.0,0.0,0.0,0.957248628139496,1.0,634.0,0.0,0.91525650024414,0.0,16.7636432647705,0.0709505453705788,2.30004644393921,0.0
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.62727224826813,2.37841415405273,0.0252291187644005,19.0476188659668,37.9383811950684,1.62129259109497,9.20918369293213,0.0,31.9493045806885,1.37304413318634,0.0,14.1420679092407,4.0,37.6072654724121,1516.06005859375,7.93791484832764,37.040454864502,0.0,0.0,7.0,7.70511293411255,0.0833333358168602,6.55531740188599,15.8804693222046,63.9700012207031,0.0,0.0,35.0936393737793,0.0,0.100592233240604,3.33365607261658,1158.0,0.0,0.0,5.152099609375,3.03647613525391,1.0,2.01282811164856,0.528229415416718,9.82471752166748,7.09485530853271,3.69977879524231,1.16123831272125,-0.349520891904831,9.24929904937744,3.85086345672607,1296.94567871094,1.0,3.0,0.648410320281982,0.097629152238369,5.99442720413208,1402.04064941406,0.389376282691956,2.0,0.0938657894730568,4.31254386901855,1.62704074382782,2.29183745384216,1.0,3.0,-0.293636471033096,3.04027652740479,5.0,1775.57885742188,0.5,1619.93371582031,1.9871152639389,0.288675129413605,1.0,98.0,1.31400775909424,1376.66442871094,0.0,0.794072151184082,0.25,0.433012694120407,4.0,0.0,0.0,0.0,1.41421353816986,1.10520946979523,1.0,449.0,0.0,5.26461935043335,0.0,0.793700516223907,0.0277777779847383,3.03957056999207,0.0
+InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.199156388640404,0.0,0.0,13.9591836929321,29.1966075897217,0.0577350258827209,5.78000020980835,1.0,27.7730960845947,0.0,2.0,4.00978231430054,1.0,42.1345748901367,814.099975585938,1.85312235355377,45.3662796020508,0.0,0.0,2.0,2.74122548103333,0.0,1.05552649497986,4.99156379699707,32.6699981689453,2.73734164237976,0.0,39.8300857543945,3.0,0.0,0.597033798694611,676.0,0.0,2.17434787750244,0.543690204620361,0.577350258827209,2.0,0.0577350258827209,0.532035827636719,2.80806040763855,4.65844440460205,0.288675129413605,0.0,-0.372045367956161,1.92166829109192,0.0,155.774703979492,0.0,2.0,0.0,0.141140714287758,1.39384686946869,141.738693237305,0.0,3.0,-0.0619625598192215,0.288675129413605,0.141421362757683,0.288675129413605,0.0,0.0,0.0975414738059044,0.0,1.0,131.109191894531,0.5,81.178466796875,0.0,0.0,0.0,102.0,0.0,14.9287261962891,0.0,0.76736855506897,0.0,0.0,1.0,0.5,0.333333343267441,0.0,0.0,0.0,1.0,273.0,0.0,0.685006737709045,0.0,4.50879764556885,0.0,1.34123075008392,0.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.179152488708496,0.0,0.0185185186564922,6.125,8.0,0.174792468547821,3.11111116409302,0.0,8.0,0.119434997439384,1.0,4.67120838165283,5.0,9.0,200.0,2.60760712623596,7.0,0.0,0.0,0.0,1.79999995231628,0.102062076330185,1.6148077249527,5.81999111175537,0.0,0.0,0.0,3.0,0.0,0.0721687823534012,1.03527474403381,64.0,0.0,0.0,7.73231601715088,0.492799282073975,0.0,0.589121699333191,0.0,3.9318516254425,3.96540641784668,0.594861328601837,0.335167527198792,0.0,2.91228413581848,0.492799282073975,387.989349365234,0.0,0.0,0.0823979601264,0.0,2.30209517478943,404.009490966797,0.0261891391128302,1.0,0.0,1.59538793563843,0.096225045621395,0.20412415266037,1.0,0.0,0.0,1.10517168045044,6.0,453.287109375,0.400000005960464,327.250152587891,0.348461717367172,0.0,0.0,34.0,0.144337564706802,119.919326782227,0.0,0.864949405193329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,60.0,0.0,2.00414514541626,0.0,0.0,0.0320750139653683,0.5,1.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,4.0,5.90892601013184,0.0,1.33333337306976,0.0,4.27311706542969,0.0,0.0,2.26371026039124,0.0,4.43865299224854,24.0300006866455,0.8123619556427,0.0,0.0,0.0,0.0,,0.0,0.439683973789215,3.5773503780365,34.1399993896484,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,2.0,0.0,0.087612047791481,1.73205077648163,0.0,0.0,0.0,-0.00135040213353932,1.73205077648163,0.0,39.6477241516113,0.0,0.0,0.0,-0.0424556247889996,0.0,31.6298027038574,0.0,0.0,0.0,0.0,0.0745356008410454,0.577350258827209,0.0,0.0,0.0,0.0,0.0,25.3519535064697,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.495076507329941,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.638012588024139,0.0,0.114507332444191,12.4567470550537,26.3055934906006,0.831232190132141,5.55765581130981,0.0,23.2737045288086,0.710414528846741,0.0,8.54774475097656,3.0,33.297119140625,244.080001831055,4.95305967330933,26.7674541473389,1.0,0.235702261328697,2.0,3.02972650527954,0.287457466125488,3.49143624305725,11.5436058044434,132.679992675781,0.5,0.0,27.6612510681152,0.0,0.474854648113251,2.43306875228882,473.0,0.0,0.338061690330505,1.68811810016632,2.32489705085754,2.0,1.69454097747803,0.50411731004715,7.70270872116089,6.43187379837036,3.07844924926758,0.873986423015594,-0.326386094093323,6.80506134033203,3.4332103729248,883.160827636719,0.0,0.0,0.527350664138794,0.0941291823983192,5.40193462371826,1021.52349853516,0.27908980846405,4.0,0.015651723369956,4.29859685897827,0.335922211408615,1.03745746612549,0.0,0.0,-0.0442486554384232,2.8039402961731,0.0,1378.6884765625,0.5,1044.98400878906,2.17042803764343,0.0,4.0,80.0,1.28603947162628,950.627868652344,1.0,,0.0239986199885607,0.25,0.0,0.512992799282074,0.0,0.0,0.0,0.75394743680954,1.0,251.0,0.0,0.0,0.113077633082867,2.52506470680237,0.107108667492867,0.0,1.0
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.0,4.0,4.71997594833374,0.0,3.0,0.0,3.52617335319519,0.0,0.0,2.7844569683075,0.0,2.33237051963806,109.019996643066,1.34933531284332,1.16618525981903,0.0,0.0,2.0,4.0,0.0,0.557677507400513,3.41421365737915,38.0499992370605,0.0,1.0,0.0,1.0,0.0,0.20412415266037,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0258971359580755,1.91421353816986,0.0,0.0,0.0,-0.0077446112409234,1.0,0.0,98.1918869018555,0.0,1.0,0.0,-0.00475293956696987,0.5,77.1634368896484,0.0,0.0,-0.000451017724117264,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.205078125,0.333333343267441,20.1300659179688,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.5457524061203,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.5,14.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.571411728858948,0.0,0.0550550147891045,7.11111116409302,17.4327297210693,0.458181768655777,2.72222232818604,0.0,11.2841081619263,0.517970085144043,0.0,5.5206446647644,3.0,16.5682163238525,184.029998779297,2.88233089447021,17.0104885101318,0.0,0.0,0.0,1.70414197444916,0.0680413842201233,2.18815040588379,6.85337114334106,52.0400009155273,0.0,2.0,6.64409589767456,0.0,0.20412415266037,1.3642612695694,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.679777145385742,0.0609119385480881,4.19837713241577,5.85380077362061,1.55802857875824,0.447884202003479,-0.0117154391482472,3.87279200553894,2.07593297958374,498.368713378906,1.0,0.0,0.123998917639256,-0.0168144591152668,2.86036610603333,541.586669921875,0.0157485194504261,3.0,-0.00374627718701959,1.81676292419434,0.343221783638,0.760079681873322,0.0,0.0,-0.010968217626214,1.33160018920898,6.0,677.832336425781,0.400000005960464,513.872619628906,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,178.294006347656,0.0,0.608439147472382,0.0545544736087322,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,0.0,0.0,1.65096366405487,0.0240562614053488,0.0,0.0
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.179558381438255,0.0,0.0,12.0,37.4616661071777,0.250215739011765,9.09090900421143,0.0,18.8477649688721,0.230193644762039,0.0,8.73930931091309,0.0,21.124324798584,352.059997558594,4.9009256362915,19.0683345794678,0.0,0.0,2.0,7.43801641464233,0.0,2.51223731040955,9.23420429229736,27.6900005340576,0.0,0.0,20.9097862243652,0.0,0.0,1.495081782341,238.0,0.0,0.0,2.99395751953125,0.433012694120407,0.0,0.941751778125763,0.694509625434875,5.84606504440308,2.80488777160645,0.654647946357727,0.543282866477966,-0.488427400588989,3.93915748596191,0.696923434734344,508.957275390625,3.0,5.0,0.255511283874512,0.067335419356823,2.62877511978149,500.190856933594,0.142036244273186,0.0,0.230953961610794,1.82685959339142,0.117851130664349,0.20412415266037,0.0,3.0,-0.245941653847694,1.2742737531662,0.0,510.253051757812,0.5,502.404876708984,0.68454122543335,0.0,1.0,44.0,0.348461717367172,467.279357910156,0.0,0.699516892433167,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,129.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.358292639255524,0.0,0.0416666679084301,9.09090900421143,12.4944448471069,0.347525507211685,4.13265323638916,0.0,11.8306474685669,0.360471665859222,0.0,6.25661468505859,4.0,15.7992906570435,331.029998779297,3.29497408866882,11.8306474685669,1.0,0.0,1.0,3.26530623435974,0.0833333358168602,2.33963227272034,8.26758480072021,56.1100006103516,0.0,0.0,9.16273975372314,1.0,0.142258897423744,1.31430613994598,166.0,1.0,0.0,3.30192732810974,1.05047678947449,0.0,0.773613035678864,0.139927044510841,5.18154048919678,6.29469060897827,1.38447082042694,0.514938712120056,-0.117422834038734,4.75544691085815,1.6854807138443,536.6259765625,0.0,0.0,0.188523501157761,0.0606911815702915,2.94016623497009,577.956237792969,0.0761425420641899,2.0,-0.00768641661852598,2.23148417472839,0.305901706218719,0.901047587394714,1.0,0.0,-0.00368866696953773,1.74555850028992,5.0,707.177551269531,0.428571432828903,559.677734375,0.788991153240204,0.0,0.0,50.0,0.532657027244568,348.459045410156,0.0,0.892589688301086,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.75,115.0,0.0,1.63299322128296,0.0,0.965489387512207,0.0277777779847383,1.04004192352295,0.0
+InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.519709348678589,0.0,0.0488124862313271,13.4320983886719,18.8544330596924,0.570058226585388,6.80529308319092,0.0,19.5227279663086,0.545248508453369,0.0,9.49882793426514,8.0,24.9936656951904,689.039978027344,5.19697856903076,24.8795032501221,0.0,0.0,0.0,4.0,0.170103460550308,3.4618022441864,12.0875759124756,59.9700012207031,1.0,1.0,18.2150402069092,0.0,0.236435204744339,2.25419449806213,580.0,0.0,0.0,8.36953830718994,1.88694846630096,0.0,1.37216150760651,0.239372387528419,8.29202461242676,9.66111278533936,2.53965830802917,0.859252214431763,-0.0838342383503914,6.90607595443726,3.10130476951599,916.188659667969,0.0,0.0,0.325603753328323,-0.0622194483876228,5.70336294174194,1018.98681640625,0.1608045399189,4.0,-0.00147466454654932,4.29105091094971,0.291330099105835,0.810617208480835,0.0,1.0,0.0137823270633817,3.38411498069763,12.0,1294.36608886719,0.5,1185.32141113281,1.85076665878296,0.0,0.0,82.0,1.1806515455246,847.443725585938,2.0,0.788095653057098,0.0196418557316065,0.117851130664349,1.0,0.0,0.0,0.365148365497589,0.0,0.0,1.0,282.0,0.0,1.23449110984802,0.0,2.10257887840271,0.0561312772333622,1.11104762554169,0.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.0,5.0,21.1999759674072,0.0,4.0,0.0,8.56765842437744,0.0,0.0,4.09024858474731,0.0,8.86397171020508,44.0299987792969,2.18091773986816,5.90347480773926,0.0,0.0,0.0,4.0,0.0,0.858777821063995,4.12132024765015,9.22999954223633,0.0,0.0,8.71275329589844,0.0,0.0,0.462910056114197,20.0,0.0,0.0,0.5,0.0,0.0,0.262445330619812,0.28129854798317,2.41421365737915,0.0,0.0,0.0,-0.241093024611473,1.35355341434479,0.0,156.442977905273,2.0,2.0,0.0,0.153912678360939,0.70710676908493,131.628326416016,0.0,0.0,-0.0687064453959465,0.353553384542465,0.0,0.0,0.0,1.0,0.0152375204488635,0.0,0.0,94.4086608886719,0.5,58.8737564086914,0.0,0.0,0.0,14.0,0.0,22.8639373779297,0.0,0.627651691436768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.260300755500793,0.0,0.0124225998297334,8.10000038146973,11.8544330596924,0.250304788351059,4.0,0.0,11.1906356811523,0.180872112512589,3.0,5.24221324920654,4.0,13.5502986907959,199.039993286133,2.75321388244629,12.8823909759521,0.0,0.0,0.0,2.28571438789368,0.102062076330185,1.70935046672821,7.39734125137329,68.0100021362305,0.200000002980232,1.0,8.49511051177979,1.0,0.0589255653321743,1.07360363006592,121.0,1.0,0.0,3.30192732810974,1.08925569057465,1.0,0.586622178554535,0.230345711112022,4.8425350189209,4.29827976226807,1.33925569057465,0.307913690805435,-0.109142914414406,3.78362226486206,1.37377345561981,429.152160644531,0.0,0.0,0.0854465588927269,0.0139139862731099,3.09851837158203,460.870361328125,0.034988209605217,1.0,0.0307378731667995,2.03653573989868,0.134364366531372,0.402368932962418,1.0,0.0,-0.128197506070137,1.41711032390594,2.0,546.823059082031,0.5,455.392456054688,0.569035589694977,0.0,0.0,44.0,0.319035589694977,253.048461914062,0.0,0.754344582557678,0.0170103460550308,0.117851130664349,0.0,0.0,0.0,0.81649661064148,0.0,0.0,1.0,90.0,0.0,0.0,0.0,1.0,0.0248451996594667,0.0,0.0
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,1.40484130382538,0.0,0.0573041327297688,22.6800003051758,29.1344566345215,1.96607422828674,12.0,1.0,31.1627388000488,2.39179992675781,0.0,17.0596866607666,14.0,40.1624603271484,2725.02001953125,9.9068489074707,42.2176513671875,0.0,0.0,3.0,6.76000022888184,0.287457466125488,7.11527252197266,19.7693748474121,12.4700002670288,0.0,0.0,44.1624603271484,0.0,0.22488921880722,4.7902660369873,2141.0,2.0,0.0,28.786205291748,2.9704258441925,0.0,3.34842014312744,0.246040821075439,13.6858720779419,29.4478054046631,5.04136896133423,2.30556273460388,-0.140002518892288,11.5511894226074,7.260573387146,2078.65356445312,0.0,3.0,1.23510336875916,-0.0517990402877331,9.24487113952637,2396.72265625,0.767329394817352,4.0,0.134300261735916,7.76180648803711,0.78515750169754,1.35956633090973,5.0,1.0,-0.0798024237155914,6.39319515228271,15.0,3232.0029296875,0.5,3515.61865234375,4.03773736953735,0.0,1.0,138.0,3.02909231185913,3506.79736328125,0.0,0.958120465278625,0.0932265371084213,0.224513411521912,3.0,0.0,0.0,0.0,0.454280138015747,0.0,1.0,644.0,0.0,6.99716281890869,0.0,6.53404712677002,0.0919278040528297,2.81658959388733,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,6.56038331985474,0.0,0.0,8.0,54.2765197753906,2.47959184646606,1.75,0.0,18.7104244232178,0.0,0.0,7.80336046218872,0.0,69.986946105957,7.05999994277954,3.65168023109436,78.4147796630859,0.0,0.0,2.0,2.22222232818604,0.0,5.55798292160034,7.0,0.0,0.0,0.0,0.0,0.0,0.0,2.89285707473755,58.0,0.0,0.0,0.0,4.5,0.0,0.0,0.292480915784836,3.25,0.0,1.5,0.0,-0.109680347144604,4.5,0.0,708.911071777344,6.0,0.0,0.0,-0.146240457892418,2.25,771.783020019531,0.0,0.0,0.109680347144604,0.0,3.38643431663513,2.5,0.0,0.0,0.0,0.0,0.0,998.993408203125,0.333333343267441,581.665893554688,0.0,0.5,0.0,38.0,0.0,0.0,0.0,0.592920899391174,3.7193877696991,2.25,0.0,0.0,0.0,0.0,0.0,0.0,0.5,34.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.784009456634521,0.0,0.114541046321392,12.4567470550537,25.1166439056396,0.959335803985596,5.55765581130981,0.0,22.4712314605713,0.891325294971466,0.0,8.89976978302002,4.0,31.5262813568115,601.070007324219,5.25416564941406,27.4687175750732,0.0,0.117851130664349,1.0,3.02972650527954,0.234708055853844,3.84432291984558,11.5436058044434,125.0,0.5,1.0,22.6650505065918,2.0,0.323895931243896,2.77505731582642,472.0,0.0,0.288675129413605,4.25141477584839,2.42793583869934,2.0,1.85767018795013,0.174915611743927,7.70270872116089,9.28654956817627,3.05008983612061,1.09794175624847,-0.098772220313549,6.76628255844116,3.25661945343018,1015.02001953125,0.0,1.0,0.638539612293243,0.037061370909214,5.58511114120483,1167.0078125,0.343377232551575,2.0,-0.0191033855080605,4.19562721252441,0.396617084741592,1.03745746612549,1.0,0.0,0.00737108942121267,2.9540581703186,5.0,1560.53942871094,0.5,1306.734375,2.15935635566711,0.0,1.0,80.0,1.43055689334869,1036.8095703125,0.0,0.87833434343338,0.0339391753077507,0.25,0.0,0.5,0.0,1.15470051765442,0.0,0.0,1.0,252.0,0.111111111938953,0.0,0.079056940972805,2.18224716186523,0.106834717094898,0.0,0.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.936467051506042,0.0,0.0796118155121803,12.4567470550537,17.4399528503418,0.945904433727264,5.10416650772095,0.0,17.6647415161133,1.09223628044128,0.0,8.77350234985352,6.0,25.3294811248779,721.039978027344,4.88076829910278,26.0494575500488,0.0,0.0,0.0,2.83111119270325,0.136082768440247,3.6873927116394,11.7067422866821,104.080001831055,0.0,4.0,16.9971122741699,0.0,0.350732952356339,2.50690865516663,440.0,0.0,0.0,5.46963167190552,3.11453151702881,0.0,1.50863575935364,0.0679397881031036,7.57538747787476,15.0080585479736,3.48781371116638,1.04163086414337,-0.0140925543382764,7.05539989471436,4.9586329460144,1051.61157226562,0.0,0.0,0.531730711460114,-0.0334786921739578,5.94414329528809,1207.34753417969,0.264090657234192,6.0,0.0145832905545831,4.03467750549316,0.5,1.27614235877991,2.0,0.0,0.00270501663908362,3.39886808395386,10.0,1646.71838378906,0.444444447755814,1566.87707519531,2.18593811988831,0.0,0.0,82.0,1.32471287250519,1076.45288085938,0.0,0.759042322635651,0.0833333358168602,0.416666656732559,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,230.0,0.0,0.0,0.0,5.26933193206787,0.0481125228106976,0.0,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,4.0,62.6835975646973,0.0,1.33333337306976,0.0,12.5561504364014,0.0,0.0,4.80909824371338,0.0,47.9866561889648,4.03000020980835,2.4432008266449,0.0,0.0,0.0,0.0,,0.0,3.31373596191406,3.5773503780365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,1.73205077648163,0.0,0.0,0.0,-0.09635528922081,1.73205077648163,0.0,228.361831665039,2.0,0.0,0.0,0.031750425696373,0.0,194.132553100586,0.0,0.0,0.0,0.0,1.4578629732132,0.577350258827209,0.0,0.0,0.0,0.0,0.0,135.155410766602,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.487032920122147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.347062289714813,0.0,0.0237628296017647,9.09090900421143,13.6833953857422,0.409329682588577,4.13265323638916,0.0,12.9373016357422,0.345112711191177,0.0,5.98135948181152,4.0,16.4352073669434,214.039993286133,3.02847790718079,16.8783874511719,0.0,0.0,0.0,2.21453285217285,0.0833333358168602,1.92895865440369,8.26758480072021,43.3699989318848,0.0,0.0,14.5417680740356,0.0,0.107038088142872,1.28186655044556,150.0,0.0,0.0,3.96540641784668,1.48758697509766,2.0,0.780607521533966,0.21725906431675,5.25321865081787,4.29827976226807,2.22699189186096,0.431488394737244,-0.0755610838532448,4.36065673828125,2.58764219284058,433.404205322266,0.0,0.0,0.127702206373215,-0.0506919026374817,3.34855341911316,477.553131103516,0.0480379872024059,2.0,-0.027259599417448,2.62088251113892,0.160743087530136,0.636082768440247,0.0,1.0,0.091019794344902,1.79927670955658,6.0,597.202575683594,0.400000005960464,534.106994628906,0.702221035957336,0.0,0.0,50.0,0.34432190656662,316.810821533203,0.0,0.82075822353363,0.0259728021919727,0.20412415266037,1.0,0.5,0.0,0.0,0.0,0.5,0.666666686534882,89.0,0.0,1.01626551151276,0.0,1.0,0.0277777779847383,0.81649661064148,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.291233360767365,0.0,0.027377737686038,7.11111116409302,10.1344566345215,0.317625373601913,3.23966932296753,0.0,9.8303689956665,0.233439296483994,0.0,5.29499959945679,4.0,11.9965543746948,252.020004272461,2.72839784622192,11.5500202178955,0.0,0.0,0.0,1.70414197444916,0.0833333358168602,1.74195027351379,6.69023466110229,35.25,0.0,1.0,5.66446256637573,0.0,0.142258897423744,1.13892531394958,86.0,0.0,0.0,3.96540641784668,1.06903564929962,0.0,0.666426181793213,0.170042678713799,4.3425350189209,4.29827976226807,1.40829122066498,0.342146188020706,-0.089079923927784,3.43006896972656,1.30473780632019,405.733917236328,0.0,0.0,0.0970777943730354,-0.0266305580735207,2.81349611282349,434.580871582031,0.0292277447879314,2.0,0.0456021428108215,1.99955224990845,0.142258897423744,0.402368932962418,0.0,1.0,-0.0151315554976463,1.20977282524109,6.0,524.978576660156,0.400000005960464,423.533020019531,0.469913214445114,0.0,0.0,40.0,0.176776692271233,171.696548461914,0.0,0.828251838684082,0.0196418557316065,0.117851130664349,1.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,1.01626551151276,0.0,1.0,0.0277777779847383,0.81649661064148,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.364555716514587,0.0,0.0277777779847383,9.09090900421143,13.2689142227173,0.320082038640976,4.13265323638916,0.0,12.190357208252,0.260942578315735,1.0,5.74221324920654,4.0,15.9372091293335,251.039993286133,3.0377733707428,14.9931087493896,1.0,0.0,0.0,2.5,0.0833333358168602,2.02684044837952,8.26758480072021,75.3499984741211,0.0,1.0,9.82692337036133,1.0,0.107038088142872,1.29851746559143,162.0,1.0,0.0,3.30192732810974,1.53323936462402,1.0,0.709029912948608,0.209689497947693,5.23638200759888,7.06555128097534,1.58155786991119,0.423959404230118,-0.110353417694569,4.43307065963745,1.48758697509766,500.452545166016,0.0,0.0,0.184192270040512,0.0144127625972033,3.41157078742981,546.307800292969,0.0603795535862446,2.0,0.00728851510211825,2.26314687728882,0.212310209870338,0.70412415266037,1.0,0.0,0.00552301481366158,1.55943465232849,5.0,676.005126953125,0.428571432828903,573.9990234375,1.06115663051605,0.0,0.0,50.0,0.582466721534729,307.674743652344,0.0,0.741162598133087,0.0152145158499479,0.16666667163372,0.0,0.5,0.0,1.0,0.0,0.0,0.75,113.0,0.0,0.0,0.0,1.31037068367004,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,5.0,35.8510131835938,0.0,1.0,0.0,11.8069496154785,0.0,0.0,5.03557348251343,0.0,52.2765197753906,4.03999996185303,2.26778674125671,0.0,0.0,0.0,0.0,,0.0,3.85714292526245,4.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.175556600093842,2.0,0.0,0.0,0.0,-0.140445277094841,3.0,0.0,300.538757324219,4.0,0.0,0.0,0.0526669770479202,0.0,288.931091308594,0.0,0.0,0.0,0.0,2.91572594642639,2.0,0.0,0.0,0.0,0.0,0.0,287.442962646484,0.5,0.0,0.0,0.5,0.0,20.0,0.0,0.0,0.0,0.632967114448547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.0,4.16666650772095,7.54893827438354,0.0,2.22222232818604,0.0,7.32836771011353,0.0,0.0,3.6449236869812,0.0,7.32836771011353,166.020004272461,2.15470051765442,3.77446913719177,0.0,0.0,4.0,1.33333337306976,0.125,1.22474491596222,4.24264049530029,18.4599990844727,0.0,0.0,0.0,0.0,0.0,0.744016945362091,27.0,0.0,0.0,3.30192732810974,0.0,0.0,0.439826399087906,0.363465756177902,3.0,0.0,0.0,0.25,-0.181732878088951,2.12132024765015,0.0,169.214233398438,0.0,4.0,0.0,-0.181732878088951,1.5,169.141845703125,0.0,0.0,0.181732878088951,1.06066012382507,0.0,0.0,0.0,2.0,0.0,0.75,0.0,169.141845703125,0.0,84.6071166992188,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.394083887338638,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0416666679084301,0.0,0.0
+InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,0.95694124698639,0.0,0.0410786978900433,19.3263893127441,26.8723449707031,1.20248794555664,9.474609375,0.0,25.9925518035889,1.29132580757141,1.0,13.2485637664795,2.0,36.0953903198242,1610.05004882812,7.9229507446289,39.317195892334,2.0,0.0,1.0,6.09418296813965,0.0555555559694767,5.86755847930908,16.8196258544922,,0.0,0.0,43.0879402160645,0.0,0.182469829916954,3.8482723236084,1150.0,2.0,0.0,12.6179504394531,2.97902989387512,2.0,2.60223650932312,0.50238025188446,10.9692344665527,19.1938896179199,4.71232175827026,1.63662099838257,-0.221480742096901,9.87381267547607,6.54292392730713,1420.90490722656,0.0,6.0,1.02842080593109,0.0566688515245914,7.36281681060791,1596.63195800781,0.607528865337372,4.0,-0.0251564923673868,6.05602502822876,0.593818306922913,1.60959541797638,2.0,1.0,-0.237091109156609,4.41576480865479,7.0,2070.67895507812,0.363636374473572,2223.32202148438,3.05402445793152,0.0,7.0,112.0,2.03116941452026,2203.03784179688,0.0,0.753388583660126,0.0514953620731831,0.248005643486977,1.0,0.915581583976746,0.0,0.0,0.0,0.961124539375305,0.571428596973419,394.0,0.0,1.96161246299744,0.0,6.85050106048584,0.020833333954215,1.85735380649567,2.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.29506874084473,0.0,0.106388509273529,12.4567470550537,32.1454849243164,1.27869057655334,5.10416650772095,0.0,21.2358455657959,1.53364551067352,0.0,9.88658905029297,6.0,32.4716911315918,489.040008544922,5.43731164932251,37.3562355041504,0.0,0.0,0.0,2.83111119270325,0.136082768440247,4.28698444366455,11.7067422866821,52.0400009155273,0.0,2.0,24.1393203735352,0.0,0.350732952356339,2.98888921737671,440.0,0.0,0.0,5.46963167190552,3.11453151702881,0.0,1.7744802236557,0.0893483683466911,7.57538747787476,15.0080585479736,3.48781371116638,1.23432004451752,-0.0188184101134539,7.05539989471436,4.9586329460144,1160.93017578125,2.0,0.0,0.65843939781189,-0.0431985817849636,5.94414329528809,1333.83264160156,0.351151168346405,6.0,0.0187403708696365,4.03467750549316,0.660660147666931,1.27614235877991,2.0,0.0,0.00408648420125246,3.39886808395386,10.0,1811.68762207031,0.444444447755814,1717.30029296875,2.18593811988831,0.0,0.0,82.0,1.32471287250519,1185.3466796875,0.0,0.764797151088715,0.136886715888977,0.416666656732559,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,230.0,0.0,0.0,0.0,5.26933193206787,0.0481125228106976,0.0,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.55711317062378,0.0,0.365496009588242,10.1730108261108,16.4399528503418,2.4375958442688,3.78559994697571,1.0,18.3294811248779,3.32194495201111,1.0,9.29214859008789,0.0,27.5756320953369,1159.0400390625,6.112717628479,26.5203971862793,0.0,0.078567422926426,4.0,1.6457142829895,0.348110347986221,5.18173933029175,10.4138488769531,53.7000007629395,0.333333343267441,0.0,19.3570995330811,2.0,0.713029801845551,4.12279510498047,327.0,1.0,1.0,3.50243234634399,2.64564681053162,0.0,3.3086109161377,0.229020684957504,7.25402021408081,9.28120708465576,4.39823865890503,2.57244825363159,-0.166849657893181,6.81375741958618,6.58242130279541,1100.97204589844,0.0,5.0,1.60819208621979,0.0874186158180237,5.91291666030884,1327.65844726562,1.0239018201828,0.0,-0.0502743944525719,5.11854648590088,0.696422219276428,1.09929239749908,0.0,0.0,0.00845868326723576,4.41153478622437,0.0,1949.24035644531,0.428571432828903,1782.12927246094,3.02995777130127,0.0,5.0,84.0,2.10218954086304,1265.52514648438,0.0,0.325713992118835,0.139915004372597,0.275377541780472,1.0,0.0,0.0,0.63245552778244,0.0,0.0,0.75,179.0,0.25,1.34123075008392,0.0430331490933895,4.32963848114014,0.20159113407135,1.74706780910492,0.0
+InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.596261382102966,0.0,0.0185185186564922,15.0588235855103,20.8178520202637,0.661472856998444,8.16326522827148,0.0,19.3249225616455,0.678584933280945,0.0,9.0892391204834,5.0,25.4269866943359,689.059997558594,4.94866752624512,21.3249225616455,2.0,0.0,2.0,6.47933864593506,0.102062076330185,3.33992052078247,12.6733617782593,106.620002746582,0.0,0.0,21.0993919372559,0.0,0.0589255653321743,2.11344957351685,564.0,2.0,0.0,8.56995296478271,1.52015936374664,0.0,1.32482039928436,0.51091593503952,8.09222412109375,9.42196369171143,1.80274939537048,0.859748303890228,-0.420172512531281,7.10056400299072,2.38158059120178,813.869079589844,0.0,2.0,0.396211087703705,0.238688826560974,4.54611206054688,889.7373046875,0.196899726986885,1.0,-0.103510238230228,3.31613230705261,0.331849694252014,1.14982986450195,1.0,2.0,0.146987944841385,2.74084258079529,5.0,1095.99645996094,0.5,1047.97192382812,1.70748269557953,0.0,0.0,76.0,1.04676640033722,919.112365722656,0.0,0.824276030063629,0.0481125228106976,0.0833333358168602,0.0,0.125,0.0,0.0,0.0,1.15470051765442,1.0,213.0,0.0,0.0,0.0,1.94416129589081,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,4.0,98.2289352416992,0.0,1.33333337306976,0.0,16.2570877075195,0.0,0.0,5.6391658782959,0.0,83.5319900512695,4.03000020980835,2.92244052886963,0.0,0.0,0.0,0.0,,0.0,4.79835081100464,3.5773503780365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,1.73205077648163,0.0,0.0,0.0,-0.084744393825531,1.73205077648163,0.0,284.861633300781,1.0,0.0,0.0,0.0278795715421438,0.0,242.417053222656,0.0,0.0,0.0,0.0,2.5250928401947,0.577350258827209,0.0,0.0,0.0,0.0,0.0,168.016525268555,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.515992939472198,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.530334234237671,0.0,0.0383675172924995,13.0666666030884,18.8723449707031,0.55855268239975,5.91499996185303,0.0,16.9925518035889,0.594223082065582,1.0,8.22705173492432,2.0,23.7632961273193,519.049987792969,4.47955131530762,26.5340423583984,3.0,0.0,2.0,3.5,0.0555555559694767,2.99902367591858,11.4222850799561,86.9899978637695,0.0,0.0,20.0953884124756,0.0,0.198741674423218,1.74266445636749,384.0,1.0,0.0,1.96925938129425,2.64976906776428,1.0,1.00013327598572,0.463748753070831,7.05774927139282,7.43653535842896,3.2784628868103,0.605089843273163,-0.204763993620872,6.16468095779419,4.57675981521606,671.811584472656,0.0,2.0,0.284876465797424,0.0160555709153414,4.96196317672729,746.199829101562,0.115623779594898,4.0,0.0289557874202728,3.26786708831787,0.310001134872437,1.06622350215912,1.0,1.0,-0.219823092222214,2.48081135749817,5.0,965.649047851562,0.444444447755814,932.915832519531,1.48509001731873,0.0,1.0,70.0,0.747427940368652,672.465637207031,0.0,0.864914059638977,0.0427564010024071,0.3900166451931,1.0,1.43247032165527,0.0,0.0,0.0,0.961124539375305,0.800000011920929,202.0,0.0,1.3731781244278,0.0,5.08567523956299,0.020833333954215,0.831968307495117,0.0
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,0.0,0.0,6.0,8.26891422271729,0.0,5.0,0.0,6.35654258728027,0.0,0.0,2.94355487823486,0.0,5.43930244445801,51.0400009155273,1.23279559612274,4.10693216323853,2.0,0.0,0.0,5.33333349227905,0.0,0.461880207061768,4.8284273147583,65.1800003051758,1.0,0.0,2.66418385505676,0.0,0.0,0.169946223497391,35.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0596284791827202,0.233150854706764,2.91421365737915,0.0,0.0,0.0133333336561918,-0.140805423259735,1.70710682868958,0.0,120.79940032959,0.0,0.0,0.0,-0.0260395612567663,0.95710676908493,106.382423400879,0.0,0.0,0.114162385463715,0.5,0.0,0.0,0.0,0.0,-0.0905358642339706,0.25,0.0,83.7383422851562,0.400000005960464,58.4049873352051,0.0,0.0,0.0,18.0,0.0,33.8700866699219,2.0,0.745191693305969,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.666666686534882,38.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,1.4901270866394,0.0,0.0526229776442051,16.3718814849854,21.079963684082,1.38528668880463,7.31985712051392,2.0,22.1632976531982,1.30079197883606,0.0,12.5132293701172,8.0,29.9971122741699,1384.03002929688,6.62880229949951,31.3294811248779,0.0,0.0,0.0,4.25,0.16666667163372,5.25760221481323,14.6983060836792,30.3299999237061,0.0,0.0,24.9971122741699,0.0,0.19245009124279,3.34475517272949,899.0,1.0,0.0,8.69190216064453,3.62239933013916,0.0,2.01914501190186,0.196440890431404,9.48607063293457,15.6241292953491,4.27267599105835,1.24741947650909,-0.121314816176891,8.69686985015869,4.8503532409668,1349.19128417969,0.0,0.0,0.748991012573242,0.0172865353524685,7.00575113296509,1531.79089355469,0.458151817321777,4.0,0.0107605876401067,5.05976009368896,0.8254514336586,1.52578341960907,2.0,0.0,-0.00618466874584556,3.68780708312988,11.0,2054.35205078125,0.5,2036.25830078125,2.66021800041199,0.0,0.0,100.0,2.01539397239685,1593.89318847656,0.0,0.862822711467743,0.19073785841465,0.52578341960907,4.0,0.0,0.100000001490116,0.0,0.908560276031494,0.0,1.0,377.0,0.333333343267441,5.90230369567871,0.0,3.34162521362305,0.0555555559694767,3.77033662796021,0.0
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.300014048814774,0.0,0.0237628296017647,11.0769233703613,14.9089260101318,0.388213247060776,5.671875,0.0,14.3286466598511,0.347315818071365,1.0,7.81918334960938,4.0,18.3803901672363,520.030029296875,4.19209384918213,15.3286466598511,1.0,0.0,3.0,4.15224933624268,0.0833333358168602,2.58593082427979,9.6817979812622,41.8199996948242,0.0,0.0,13.1624612808228,0.0,0.117851130664349,1.43862783908844,280.0,1.0,0.0,4.25141477584839,1.07524120807648,0.0,0.970399975776672,0.27417328953743,6.21954536437988,6.74402570724487,1.62162148952484,0.568886876106262,-0.143512085080147,5.30497550964355,1.81219387054443,611.956970214844,0.0,1.0,0.235598087310791,0.00628252327442169,3.46798777580261,656.833068847656,0.141670480370522,2.0,-0.00526176439598203,2.83077645301819,0.242576986551285,0.81649661064148,0.0,1.0,-0.0343243405222893,2.06282901763916,6.0,801.6083984375,0.444444447755814,702.356567382812,1.10268676280975,0.0,0.0,58.0,0.840018510818481,530.594482421875,1.0,0.693592846393585,0.0,0.0,2.0,0.0,0.0,0.0,0.111111111938953,0.142857149243355,0.800000011920929,171.0,0.0,2.45063710212708,0.0,0.965489387512207,0.0277777779847383,1.61887037754059,0.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,1.37471485137939,0.0,0.286269396543503,10.1730108261108,16.079963684082,2.31747794151306,3.78559994697571,0.0,17.8309268951416,2.80166482925415,1.0,8.74855899810791,4.0,26.6894702911377,814.030029296875,5.44919443130493,25.3294811248779,0.0,0.078567422926426,1.0,1.6457142829895,0.350916475057602,4.47955465316772,10.4138488769531,,0.25,0.0,21.7170867919922,2.0,0.691662490367889,3.45891118049622,324.0,1.0,0.0,4.28426074981689,2.48997497558594,0.0,2.86462330818176,0.134582966566086,7.25402021408081,10.8581981658936,4.83013200759888,1.92973959445953,-0.0549320131540298,6.83538341522217,6.76416397094727,1100.22790527344,0.0,1.0,1.16914987564087,0.000202594863367267,5.74842691421509,1331.48156738281,0.652275443077087,2.0,-0.0541762560606003,5.47612047195435,0.624633312225342,1.10490465164185,1.0,0.0,0.0489830821752548,4.23943901062012,5.0,1964.38366699219,0.428571432828903,1803.90026855469,3.06746768951416,0.0,3.0,84.0,2.06396985054016,1333.04040527344,0.0,0.583987653255463,0.133967250585556,0.247525274753571,1.0,0.0,0.0,0.70710676908493,0.0,0.0,0.75,182.0,0.0,1.05421149730682,0.0416666679084301,7.79327058792114,0.163430035114288,2.44948983192444,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.117568746209145,0.0,0.0,7.0,8.49444484710693,0.104964628815651,4.16666650772095,1.0,7.02445030212402,0.0304290316998959,0.0,4.42437601089478,0.0,7.05202198028564,214.029998779297,2.27543449401855,6.21792840957642,0.0,0.0,2.0,3.83999991416931,0.0,1.34323561191559,5.69867038726807,46.3300018310547,0.0,1.0,3.49827718734741,0.0,0.0,0.61719936132431,50.0,0.0,0.0,1.65096366405487,0.492799282073975,1.0,0.310903519392014,0.191603675484657,3.30806040763855,0.0,0.40824830532074,0.0527046285569668,-0.126738503575325,2.30209517478943,0.20412415266037,228.729232788086,0.0,2.0,0.0,0.0497499071061611,1.47839784622192,214.927444458008,0.0,0.0,-0.013542870990932,0.696923434734344,0.105409257113934,0.288675129413605,0.0,0.0,-0.00483899237588048,0.20412415266037,0.0,202.936859130859,0.400000005960464,144.528701782227,0.0,0.0,1.0,24.0,0.0,75.9735717773438,0.0,0.728318989276886,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,45.0,1.0,1.5,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.427911877632141,0.0,0.0508730337023735,12.4567470550537,20.5378284454346,0.467215806245804,5.55765581130981,0.0,20.4876003265381,0.335009455680847,1.0,7.96695804595947,2.0,28.8121356964111,385.079986572266,4.34862756729126,21.0682201385498,0.0,0.235702261328697,1.0,3.49519896507263,0.352559179067612,2.96327424049377,11.5436058044434,116.099998474121,0.5,0.0,16.6572933197021,2.0,0.385379761457443,1.82003450393677,501.0,1.0,0.28571429848671,2.94168281555176,2.20265746116638,2.0,1.13094091415405,0.384612798690796,7.64786720275879,6.47436809539795,2.69782185554504,0.561413705348969,-0.223581165075302,7.04477453231812,2.65268397331238,710.829162597656,0.0,0.0,0.282019346952438,0.0150659997016191,5.31117725372314,805.696960449219,0.143174961209297,2.0,0.0737346485257149,4.03987169265747,0.292378187179565,1.1969233751297,0.0,1.0,-0.0975982919335365,2.62366986274719,5.0,1052.47607421875,0.5,752.099243164062,1.63940668106079,0.0,0.0,80.0,0.948197484016418,629.535461425781,0.0,0.85076892375946,0.00878410506993532,0.16666667163372,0.0,0.5,0.0,0.81649661064148,0.0,0.769800364971161,1.0,263.0,0.111111111938953,0.0,0.0634834766387939,1.67667174339294,0.0665981099009514,0.0,2.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.329329013824463,0.0,0.0475345477461815,6.125,16.0727424621582,0.259733587503433,2.51999998092651,,10.1179227828979,0.316126346588135,0.0,5.0206446647644,4.0,14.2358455657959,140.020004272461,2.67698907852173,11.2358455657959,,0.0,0.0,1.79999995231628,0.0833333358168602,1.98798704147339,5.98312759399414,26.0200004577637,0.0,1.0,4.11792278289795,0.0,0.16666667163372,1.12198138237,62.0,0.0,0.0,3.30192732810974,0.81649661064148,,0.588768482208252,0.0410009883344173,3.78769373893738,5.65685415267944,0.760079681873322,0.440440118312836,-0.0123502882197499,3.3650438785553,1.13807117938995,411.37646484375,,0.0,0.095069095492363,-0.00201437715440989,2.30453038215637,436.046875,0.0,2.0,-0.0010634494246915,1.4267463684082,0.285207271575928,0.577350258827209,0.0,,-0.0180799681693316,1.30473780632019,6.0,513.993774414062,0.400000005960464,341.955291748047,0.333333343267441,0.0,0.0,36.0,0.0,91.2741775512695,,0.606096148490906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,58.0,0.0,0.0,0.0,0.333333343267441,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,1.59498012065887,0.0,0.0764097943902016,17.3553714752197,39.4328269958496,2.07565832138062,7.05078125,0.0,34.5085258483887,2.1419529914856,1.0,11.7524185180664,5.0,44.8883018493652,669.090026855469,6.89382648468018,48.3308639526367,1.0,0.144337564706802,2.0,4.48753452301025,0.157617628574371,5.37824773788452,15.6209554672241,131.009994506836,0.0,1.0,50.9665107727051,1.0,0.226860836148262,3.54459095001221,939.0,1.0,0.0,4.50480794906616,3.98825263977051,3.0,2.42661547660828,0.647244513034821,9.78671264648438,11.0896501541138,6.10385227203369,1.357297539711,-0.251453310251236,9.81699085235596,7.33956098556519,1500.37390136719,1.0,1.0,0.848384916782379,-0.0184305366128683,6.88214731216431,1738.45886230469,0.414886564016342,5.0,-0.0321527756750584,5.63892364501953,0.922211050987244,2.55978560447693,0.0,0.0,0.1481923609972,3.65180683135986,0.0,2465.10302734375,0.5,2361.29223632812,3.02327489852905,0.288675129413605,8.0,108.0,1.63835000991821,2088.92358398438,0.0,,0.195802465081215,0.641010880470276,0.0,1.44224953651428,0.0,0.16666667163372,0.0,0.503952622413635,1.0,341.0,0.0,0.0,0.039283711463213,5.79836463928223,0.0486111119389534,0.0,0.0
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.708948850631714,0.0,0.0709469616413116,16.3718814849854,22.6289024353027,0.785671353340149,7.85204076766968,0.0,22.6889133453369,0.817220211029053,1.0,11.2913408279419,4.0,31.04541015625,916.049987792969,6.13155937194824,29.2115936279297,1.0,0.0,2.0,5.37890625,0.151374712586403,4.40067672729492,14.5351696014404,74.0500030517578,0.965489387512207,0.0,23.8792247772217,1.0,0.302046418190002,2.57810139656067,951.0,4.0,0.0,5.61419296264648,2.44462609291077,1.0,1.63689124584198,0.322217762470245,9.5417137145996,12.8350505828857,3.30553245544434,1.06548058986664,-0.109046876430511,8.74923896789551,4.32414865493774,1182.14709472656,0.0,0.0,0.456870913505554,-0.0912425741553307,6.34143400192261,1322.13305664062,0.234230920672417,2.0,0.0260024257004261,4.92477178573608,0.548010885715485,1.50754058361053,1.0,0.0,0.0210224129259586,4.02929449081421,11.0,1709.84033203125,0.5,1574.400390625,2.28259062767029,0.0,0.0,98.0,1.55467653274536,1222.34228515625,2.0,0.70773708820343,0.0152145158499479,0.117851130664349,2.0,0.090909093618393,0.0,0.0,0.0833333358168602,0.0,1.0,391.0,0.0,2.57361125946045,0.0,3.53414916992188,0.0518340393900871,2.53430151939392,3.0
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.183492839336395,0.0,0.0160375069826841,9.09090900421143,12.4944448471069,0.170000374317169,4.79289960861206,0.0,12.024450302124,0.166346549987793,1.0,6.28117847442627,5.0,14.7164840698242,331.029998779297,3.33150410652161,11.3843927383423,1.0,0.0,1.0,3.78698229789734,0.102062076330185,2.13684582710266,8.10444831848145,44.6199989318848,1.0,0.0,7.83064794540405,1.0,0.0721687823534012,1.12059366703033,174.0,1.0,0.0,6.08364343643188,0.721687853336334,0.0,0.658139884471893,0.113381020724773,5.2876935005188,3.58146524429321,0.760310351848602,0.42172384262085,-0.0412385948002338,4.47523307800293,0.953232765197754,498.760681152344,0.0,0.0,0.132371261715889,-0.0293505787849426,2.87701010704041,525.131469726562,0.0579060614109039,1.0,0.0172431971877813,2.04485034942627,0.183333337306976,0.61237245798111,0.0,0.0,-0.0010138739598915,1.65869188308716,6.0,606.927917480469,0.428571432828903,476.290802001953,0.739859580993652,0.0,0.0,48.0,0.421097666025162,314.585144042969,1.0,0.735555350780487,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.75,120.0,0.0,0.86916434764862,0.0,0.333333343267441,0.0320750139653683,1.0,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.0,6.0,21.4255065917969,0.0,5.0,0.0,8.90347480773926,0.0,0.0,4.83670091629028,0.0,7.90347480773926,91.0199966430664,2.7533974647522,6.90347480773926,0.0,0.0,2.0,5.33333349227905,0.0,1.39722466468811,4.8284273147583,0.0,0.0,0.0,5.90347480773926,0.0,0.0,0.701189160346985,35.0,0.0,0.0,3.96540641784668,0.0,0.0,0.377964466810226,0.0981695801019669,2.91421365737915,0.0,0.0,0.214285716414452,-0.0503204874694347,1.70710682868958,0.0,264.469085693359,2.0,2.0,0.0,-3.27980269503314e-05,0.95710676908493,232.870346069336,0.0,0.0,0.0264205373823643,0.5,0.0,0.0,0.0,0.0,-0.0490519925951958,0.25,2.0,181.012573242188,0.400000005960464,128.393676757812,0.0,0.0,0.0,18.0,0.0,76.0479736328125,0.0,0.693940103054047,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,38.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.189957499504089,0.0,0.0143443830311298,7.11111116409302,10.9089260101318,0.16965363919735,3.23966932296753,,10.2731170654297,0.12663833796978,0.0,4.65046167373657,5.0,12.7710237503052,124.029998779297,2.49943876266479,10.660737991333,,0.0,0.0,2.0,0.102062076330185,1.59265899658203,6.69023466110229,34.1399993896484,0.0,,6.49455308914185,,0.0589255653321743,0.967012107372284,88.0,0.0,0.0,6.08364343643188,1.04044008255005,,0.549710214138031,0.0571355521678925,4.30453062057495,3.04182171821594,1.05473780632019,0.312413334846497,0.000768145197071135,3.6421070098877,1.04044008255005,326.585784912109,,0.0,0.0692608058452606,-0.0163359250873327,2.59263896942139,350.343994140625,0.0234242789447308,1.0,-0.0120759401470423,1.80083346366882,0.111803397536278,0.5,0.0,,-0.000895114382728934,1.25044357776642,6.0,409.316162109375,0.400000005960464,301.99365234375,0.451184451580048,0.0,0.0,40.0,0.235702261328697,126.101943969727,,0.563629269599915,0.0124225998297334,0.16666667163372,0.0,0.5,0.0,0.0,0.0,0.0,0.666666686534882,69.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.854016959667206,0.0,0.0801852867007256,8.10000038146973,33.9127311706543,1.26715743541718,2.93877553939819,,16.1873035430908,1.17672204971313,0.0,7.00359439849854,2.0,26.3746089935303,79.0400009155273,3.57914757728577,31.2385787963867,,0.0,0.0,1.75,0.0555555559694767,2.9688777923584,7.72361469268799,20.2299995422363,0.0,0.0,36.3255653381348,,0.222222223877907,1.77611458301544,110.0,0.0,0.0,0.5,2.00613451004028,,1.35156226158142,0.150273352861404,4.60906076431274,5.11154460906982,2.69851565361023,0.493614852428436,-0.0175785459578037,4.39026069641113,3.27736973762512,646.325500488281,,0.0,0.306730449199677,-0.0557856149971485,3.34344482421875,719.2841796875,0.0211288556456566,4.0,-0.0263081453740597,2.35571956634521,0.572210788726807,0.952529728412628,0.0,,0.000335392367560416,1.30466866493225,6.0,932.21142578125,0.400000005960464,777.693481445312,0.69780433177948,0.0,0.0,48.0,0.111111111938953,346.188537597656,,0.565333485603333,0.0731925070285797,0.272165536880493,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,76.0,0.0,0.0,0.0,3.53277564048767,0.020833333954215,0.0,0.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,1.4578629732132,0.0,0.0,6.0,36.8510131835938,0.0,2.22222232818604,0.0,12.8069496154785,0.0,2.0,5.53557348251343,0.0,29.2324562072754,5.03999996185303,2.51778674125671,34.8510131835938,0.0,0.0,0.0,3.0,0.0,2.41960763931274,5.154700756073,0.0,0.0,0.0,0.0,0.0,0.0,1.28571426868439,29.0,2.0,0.0,0.0,1.33333337306976,0.0,0.0,0.134521722793579,2.64273452758789,0.0,0.0,0.0,-0.0448405742645264,2.48803377151489,0.0,374.542022705078,4.0,0.0,0.0,-0.0672608613967896,1.33333337306976,360.666381835938,0.0,0.0,0.0448405742645264,0.0,0.642857134342194,0.666666686534882,0.0,0.0,0.0,0.0,0.0,356.131713867188,0.333333343267441,182.736328125,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.594177007675171,0.413265317678452,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.5,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,3.0,0.0,5.0,5.77446889877319,0.0,1.0,0.0,4.33209180831909,0.0,0.0,3.94721364974976,0.0,6.99627590179443,176.009994506836,1.72360682487488,0.0,1.0,0.0,3.0,,0.0,2.17082047462463,4.5,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0706992447376251,2.0,0.0,0.0,0.0,-0.0160443913191557,3.0,0.0,154.24462890625,0.0,0.0,0.0,-0.0193052291870117,0.0,141.682571411133,0.0,0.0,0.0,0.0,1.17082035541534,2.0,0.0,0.0,0.0,0.0,0.0,159.966644287109,0.5,0.0,0.0,0.5,0.0,20.0,0.0,0.0,0.0,0.981486797332764,0.0,0.0,3.0,0.0,0.0,0.0,1.5,0.0,1.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,2.33361291885376,1.41421353816986,0.332137167453766,14.4099721908569,35.7489128112793,2.13516902923584,4.83555555343628,0.0,24.2318420410156,2.20566248893738,1.0,11.6253547668457,4.0,45.6188163757324,783.049987792969,6.3803915977478,31.4449653625488,1.0,0.235702261328697,2.0,3.32179927825928,0.534517824649811,6.54668951034546,13.5520420074463,46.5299987792969,0.0,0.0,28.8032245635986,0.0,0.611966192722321,3.6277871131897,660.0,1.0,0.0,4.25141477584839,4.65575790405273,1.0,1.9515814781189,0.428459763526917,8.22198104858398,8.66465663909912,4.4578537940979,1.29303812980652,-0.172083809971809,8.92741012573242,5.38220500946045,1129.82739257812,2.0,1.0,0.654129087924957,-0.156778424978256,6.22370290756226,1334.72595214844,0.438279777765274,2.0,0.15294186770916,3.81488442420959,2.25885272026062,2.87827062606812,1.0,1.0,0.00575218442827463,3.0507926940918,5.0,1690.16064453125,0.5,1475.34790039062,1.79766476154327,0.40824830532074,2.0,98.0,1.38413953781128,1248.18127441406,0.0,0.855293333530426,0.248154699802399,0.873700141906738,2.0,0.5,0.0,0.0,0.5,0.666666686534882,1.0,292.0,0.0,1.99053585529327,0.231455028057098,1.77103018760681,0.363080412149429,2.00788974761963,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0833333358168602,0.0,0.0,3.20000004768372,6.54893827438354,0.0,1.0,0.0,5.99627590179443,0.0,1.0,2.73071002960205,0.0,5.43865299224854,61.0200004577637,1.55047678947449,1.33209192752838,0.0,0.20412415266037,1.0,0.444444447755814,0.0,0.970470190048218,3.69867062568665,26.2999992370605,0.0,0.0,0.0,0.0,0.0,0.569235920906067,16.0,1.0,0.0,1.0,0.40824830532074,1.0,0.0833333358168602,0.279180258512497,2.3938467502594,1.41421353816986,0.0,0.0,-0.147235631942749,2.03607535362244,0.0,102.42520904541,0.0,2.0,0.0,0.0507485680282116,1.39384686946869,106.721130371094,0.0,0.0,-0.0431030578911304,0.40824830532074,0.0589255653321743,0.288675129413605,0.0,1.0,0.0,0.0,0.0,77.1804733276367,0.333333343267441,15.5250473022461,0.0,0.0,1.0,22.0,0.0,0.0,0.0,0.536478757858276,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.5,23.0,0.0,0.0,0.0416666679084301,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0754441767930984,0.0,0.0,4.16666650772095,7.43995237350464,0.0662912577390671,1.63265311717987,0.0,7.19091415405273,0.0,0.0,3.20710682868958,0.0,8.77232265472412,114.040000915527,1.70710682868958,2.52617335319519,0.0,0.144337564706802,0.0,0.979591846466064,0.144337564706802,1.03033006191254,4.40577745437622,59.939998626709,1.88988161087036,0.0,0.0,3.0,0.0,0.566941738128662,26.0,1.0,0.0,0.0,0.40824830532074,0.0,0.309359222650528,0.143685355782509,2.8938467502594,0.5,0.433012694120407,0.0441941730678082,-0.117957346141338,2.38962864875793,0.0,212.850067138672,0.0,1.0,0.0,0.0580769814550877,1.64384686946869,221.123748779297,0.0,0.0,-0.0119623141363263,1.12993609905243,0.0625,0.288675129413605,0.0,0.0,0.0,0.288675129413605,0.0,248.555191040039,0.333333343267441,56.8419914245605,0.0,0.0,0.0,26.0,0.0,0.0,0.0,0.610322535037994,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.5,29.0,0.0,0.0,0.0441941730678082,0.0,0.0220970865339041,0.0,0.0
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,1.73027491569519,0.0,0.0,15.0,37.6877174377441,2.7196581363678,7.30246925354004,1.0,22.0736923217773,2.08707451820374,1.0,11.7871513366699,0.0,31.4130687713623,751.049987792969,6.59575653076172,41.7168121337891,0.0,0.0,5.0,5.5844874382019,0.0,5.33560943603516,12.0080718994141,45.6100006103516,0.0,0.0,36.3380279541016,0.0,0.0,3.46485090255737,400.0,2.0,0.0,0.5,2.33555483818054,1.0,2.50234699249268,0.270436882972717,6.89595317840576,2.78708958625793,3.84056162834167,1.01769816875458,-0.176664143800735,6.13343811035156,3.06901097297668,1114.06591796875,2.0,1.0,0.536179959774017,0.102736130356789,4.00839757919312,1184.10205078125,0.455838233232498,0.0,-0.0442922785878181,3.02791547775269,0.934191823005676,1.30215513706207,0.0,0.0,-0.0499658472836018,1.06264662742615,1.0,1424.826171875,0.5,1404.98803710938,0.597793281078339,0.0,2.0,64.0,0.457924485206604,1221.47668457031,0.0,0.835291862487793,0.186338990926743,0.300789654254913,4.0,0.0,0.0,0.0,1.88988161087036,0.0,1.0,178.0,0.0,1.35224676132202,0.0,2.06597971916199,0.0,5.90230369567871,1.0
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,1.56612730026245,0.0,0.141539007425308,17.3553714752197,37.469409942627,2.05324554443359,8.0222225189209,0.0,28.9526023864746,2.3294997215271,2.0,13.4622783660889,3.0,43.2802772521973,1180.06994628906,8.07812786102295,43.0176963806152,1.0,0.0,4.0,5.28979587554932,0.136082768440247,6.46521902084351,15.4054126739502,99.0199966430664,1.19055080413818,0.0,42.5695838928223,2.0,0.348461717367172,4.48858690261841,996.0,2.0,0.0,2.64142823219299,2.97171974182129,1.0,3.10524916648865,0.461895674467087,9.95239734649658,10.0409135818481,4.24176168441772,2.03520154953003,-0.270260214805603,9.27861309051514,5.58577871322632,1548.83410644531,1.0,2.0,1.23654365539551,0.112469278275967,6.80193853378296,1760.39465332031,0.73370498418808,3.0,-0.148052766919136,5.34840679168701,0.885725677013397,1.69999074935913,2.0,0.0,0.0131403030827641,4.09283113479614,4.0,2330.14379882812,0.454545468091965,2270.53857421875,2.72409915924072,0.0,1.0,104.0,1.88826680183411,1917.17565917969,1.0,0.794741094112396,0.104443646967411,0.232307806611061,2.0,0.5,0.0,0.0,0.333333343267441,0.0,0.833333313465118,372.0,0.0,2.35995244979858,0.0,6.06963872909546,0.0535190440714359,3.82938742637634,0.0
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,1.46302545070648,1.02598559856415,0.0284601077437401,16.3718814849854,21.4944458007812,1.75660884380341,7.85204076766968,1.0,22.4951095581055,1.83521401882172,1.0,12.4130411148071,9.0,29.9931087493896,1469.03002929688,6.88461875915527,31.6017646789551,0.0,0.0,3.0,4.4963264465332,0.20412415266037,5.26598930358887,14.4244394302368,,0.0,0.0,30.6572933197021,0.0,0.102062076330185,3.40756368637085,805.0,0.0,0.16666667163372,14.7575902938843,3.11048603057861,0.0,2.13865041732788,0.346744775772095,9.62684535980225,8.09352588653564,4.81978893280029,1.34826695919037,-0.188120171427727,8.46176147460938,6.19167804718018,1293.85888671875,0.0,2.0,0.753823935985565,-0.10517455637455,6.5725212097168,1473.40588378906,0.417979627847672,2.0,0.245501697063446,5.15690183639526,0.84426599740982,1.3896895647049,1.0,1.0,-0.151039093732834,3.91883778572083,9.0,1993.0341796875,0.444444447755814,2063.79077148438,2.37833142280579,0.117851130664349,0.0,98.0,1.67757701873779,1865.08801269531,0.0,0.764633178710938,0.164501041173935,0.488641947507858,3.0,0.0,0.0,0.0,0.721124768257141,0.0,0.800000011920929,296.0,0.0,6.18994092941284,0.0,0.5,0.0569202154874802,1.44224953651428,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.254376620054245,0.0,0.0175682101398706,6.125,16.0727424621582,0.237054884433746,3.11111116409302,0.0,10.2841081619263,0.149319648742676,2.0,5.09761476516724,4.0,11.2841081619263,140.020004272461,2.91575193405151,11.2358455657959,0.0,0.0,1.0,1.79999995231628,0.102062076330185,1.76216542720795,5.81999111175537,,0.0,0.0,7.39401006698608,0.0,0.0721687823534012,1.18570220470428,64.0,0.0,0.0,4.94145393371582,0.492799282073975,0.0,0.635264992713928,0.128436282277107,3.9318516254425,3.49413561820984,0.594861328601837,0.346842378377914,-0.0649667978286743,2.91228413581848,0.492799282073975,378.303131103516,1.0,1.0,0.104142971336842,0.0126920975744724,2.30209517478943,392.944763183594,0.0398409552872181,1.0,-0.046887319535017,1.59538793563843,0.117851130664349,0.20412415266037,1.0,0.0,0.050220463424921,1.10517168045044,2.0,439.270172119141,0.400000005960464,318.197357177734,0.348461717367172,0.0,0.0,34.0,0.144337564706802,117.465454101562,0.0,0.795129299163818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,60.0,0.0,0.0,0.0,0.0,0.0248451996594667,0.0,0.0
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.62237012386322,0.0,0.0663094148039818,12.0714282989502,23.89111328125,0.679357886314392,5.77777767181396,0.0,19.9418907165527,0.499705821275711,2.0,8.11455249786377,0.0,29.7742938995361,347.079986572266,4.55452919006348,24.4680519104004,1.0,0.117851130664349,2.0,3.96000003814697,0.151374712586403,3.1928083896637,10.5520420074463,131.570007324219,1.19055080413818,0.0,22.2126979827881,2.0,0.232307806611061,2.06448912620544,340.0,3.0,0.721124768257141,0.16666667163372,1.76964461803436,2.0,1.3185099363327,0.306486457586288,6.63022899627686,2.22550916671753,2.23134541511536,0.591188848018646,-0.209602192044258,5.8127236366272,2.29900169372559,745.854064941406,0.0,1.0,0.329299509525299,0.154275611042976,4.0417742729187,829.302612304688,0.137019068002701,0.0,-0.178969472646713,3.11289405822754,0.382312327623367,0.992799282073975,0.0,0.0,0.152727723121643,1.78974807262421,0.0,1041.14135742188,0.444444447755814,783.014221191406,1.25572001934052,0.0,0.0,64.0,0.70243114233017,673.388610839844,1.0,0.947712481021881,0.0263523142784834,0.16666667163372,1.0,0.650697648525238,0.0,0.0,0.0,0.0,0.800000011920929,190.0,0.0,0.755928933620453,0.079056940972805,1.19055080413818,0.0748838111758232,0.635903894901276,1.0
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.859530866146088,0.0,0.0713018178939819,8.10000038146973,26.1454830169678,1.07965326309204,2.93877553939819,0.0,14.2358455657959,1.00505304336548,0.0,6.57718801498413,2.0,22.4716911315918,166.039993286133,3.36594414710999,26.3562355041504,0.0,0.0,0.0,1.75,0.0555555559694767,2.71262574195862,7.72361469268799,52.0400009155273,0.0,2.0,23.8331432342529,0.0,0.222222223877907,1.726802110672,110.0,0.0,0.0,0.5,2.00613451004028,0.0,1.10784435272217,0.0922358259558678,4.60906076431274,5.11154460906982,2.69851565361023,0.439214527606964,-0.0105817737057805,4.39026069641113,3.27736973762512,641.422668457031,2.0,0.0,0.243420630693436,-0.0277064293622971,3.34344482421875,712.739501953125,0.0272772368043661,4.0,-0.0334263518452644,2.35571956634521,0.495720654726028,0.952529728412628,0.0,0.0,0.0158081334084272,1.30466866493225,6.0,929.595031738281,0.400000005960464,777.261596679688,0.69780433177948,0.0,0.0,48.0,0.111111111938953,340.129577636719,0.0,0.516928315162659,0.0944911167025566,0.272165536880493,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,76.0,0.0,0.0,0.0,3.53277564048767,0.020833333954215,0.0,0.0
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.562836349010468,0.0,0.0484449155628681,15.3900003433228,20.9089260101318,0.646886765956879,8.32320022583008,0.0,21.1624603271484,0.592703223228455,1.0,10.4518070220947,9.0,27.1031150817871,883.030029296875,6.0038890838623,26.4911079406738,0.0,0.0,1.0,5.11999988555908,0.185395404696465,3.99876475334167,13.5017890930176,52.3199996948242,0.0,1.0,22.2656688690186,0.0,0.203614637255669,2.60123014450073,850.0,1.0,0.0,15.8097629547119,1.9326856136322,1.0,1.63279724121094,0.295175641775131,9.2708568572998,12.5101585388184,2.90577626228333,0.984897911548615,-0.192517504096031,7.69137239456177,3.3189857006073,1051.7412109375,0.0,1.0,0.393091142177582,0.101118817925453,6.15531015396118,1156.28894042969,0.202849388122559,3.0,-0.101462237536907,4.77952146530151,0.293393820524216,0.811611413955688,2.0,1.0,0.0606726258993149,3.41786193847656,12.0,1424.09289550781,0.5,1304.24255371094,1.73710739612579,0.0,0.0,90.0,1.12476408481598,973.392944335938,0.0,0.827004849910736,0.0360843911767006,0.19245009124279,0.0,0.0,0.0,0.0,0.0,0.5,1.0,380.0,0.0,0.0,0.0,2.19251728057861,0.0598527938127518,0.0,2.0
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,1.08164691925049,0.0,0.219811335206032,10.1730108261108,16.9089260101318,1.71307837963104,3.78559994697571,0.0,18.2731170654297,2.01303863525391,0.0,8.06467533111572,2.0,26.7710227966309,574.030029296875,4.95056247711182,26.8269233703613,0.0,0.096225045621395,0.0,1.55555558204651,0.315235257148743,3.84061884880066,10.4138488769531,34.1399993896484,0.0,0.0,23.4911079406738,0.0,0.563661098480225,3.05057907104492,317.0,0.0,0.0,7.9133334159851,2.71277952194214,2.0,2.39064002037048,0.0636431500315666,7.2708568572998,15.7143325805664,4.74967050552368,1.63413548469543,-0.00506223505362868,6.75483989715576,6.65723514556885,967.853759765625,0.0,3.0,0.999377191066742,-0.0196422412991524,5.88070917129517,1185.08459472656,0.612310349941254,4.0,-0.00350326765328646,5.32672452926636,0.440610438585281,1.04994332790375,3.0,0.0,-0.00234738457947969,4.28990125656128,5.0,1754.79528808594,0.5,1629.07995605469,3.15757918357849,0.0,3.0,84.0,2.24770522117615,1168.42150878906,0.0,0.723794162273407,0.0984654203057289,0.348110347986221,0.0,0.5,0.0,0.0,0.0,0.0,1.0,164.0,0.0,0.0,0.0625,6.08364343643188,0.148308381438255,0.0,2.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,4.84628915786743,0.0,0.159559890627861,14.0625,43.8515243530273,4.73431158065796,6.07438039779663,1.0,40.168758392334,2.88943338394165,0.0,12.3805389404297,0.0,56.9230194091797,601.099975585938,9.28397274017334,42.0769119262695,0.0,0.096225045621395,0.0,3.76923084259033,0.232307806611061,10.0856027603149,12.1817979812622,,0.0,0.0,33.4333229064941,1.0,0.300349175930023,8.24663734436035,471.0,1.0,1.0,0.0,3.23994326591492,1.0,4.28214693069458,0.716129004955292,7.54215383529663,0.81649661064148,3.72170567512512,2.86309313774109,-0.558658480644226,6.53948402404785,2.95650362968445,1121.36865234375,0.0,1.0,2.40738558769226,0.404795527458191,5.5490779876709,1267.97473144531,1.74768614768982,0.0,-0.377963572740555,3.34803152084351,2.52608823776245,1.53326976299286,0.0,3.0,0.273106426000595,2.1934506893158,0.0,1659.59936523438,0.444444447755814,1393.51989746094,1.46130645275116,0.176776692271233,0.0,76.0,0.777895987033844,1041.43579101562,0.0,0.74559086561203,0.0395284704864025,0.117851130664349,3.0,0.0,0.0,0.0,0.436790227890015,0.57235711812973,0.800000011920929,220.0,0.0,0.696238338947296,0.079056940972805,0.5,0.120451420545578,1.22054314613342,0.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.897750914096832,0.0,0.100116394460201,11.484375,21.847728729248,1.01845073699951,5.36507940292358,0.0,19.6719417572021,1.23275125026703,0.0,8.99824714660645,8.0,28.3438816070557,574.030029296875,5.44482946395874,25.3438816070557,0.0,0.0,0.0,3.5,0.16666667163372,4.38706636428833,10.6733617782593,77.3399963378906,0.0,2.0,15.6719408035278,0.0,0.284517794847488,3.01163721084595,404.0,0.0,0.0,8.69190216064453,1.62954914569855,0.0,2.02431726455688,0.0403576269745827,7.23718357086182,12.3619976043701,1.96420383453369,1.59137761592865,-0.0137823885306716,6.48749780654907,2.76322031021118,1104.96435546875,0.0,0.0,0.807720065116882,-0.00323288724757731,4.93752384185791,1239.86193847656,0.476289659738541,4.0,-0.00263429433107376,3.60103964805603,0.600698351860046,0.98559856414795,0.0,0.0,-0.016160037368536,3.21497464179993,12.0,1581.14050292969,0.5,1375.40869140625,1.65425360202789,0.0,0.0,74.0,1.06531405448914,951.536987304688,0.0,0.919285476207733,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,240.0,0.0,0.0,0.0,1.53261888027191,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.290619105100632,0.0,0.0,17.0,25.7482891082764,0.3820461332798,11.1111106872559,0.0,26.7372817993164,0.367020457983017,0.0,11.6681098937988,0.0,28.3796081542969,1577.05004882812,7.08333921432495,26.721622467041,0.0,0.0,6.0,9.67901229858398,0.0,4.42542695999146,12.9852809906006,54.5699996948242,0.0,0.0,26.721622467041,0.0,0.0,2.61653876304626,616.0,0.0,0.0,8.99300861358643,1.43566012382507,1.0,1.3947879076004,0.550389409065247,8.18198013305664,0.0,2.03033018112183,0.883842825889587,-0.579319775104523,6.1819806098938,1.88832521438599,580.131408691406,0.0,9.0,0.607617795467377,0.583196222782135,4.15165042877197,571.311096191406,0.286433756351471,0.0,-0.310027956962585,2.78033018112183,0.182665541768074,0.926776707172394,0.0,3.0,-0.000262431451119483,1.81066012382507,0.0,599.830810546875,0.5,601.969177246094,1.46783006191254,0.176776692271233,6.0,68.0,0.640165030956268,609.612976074219,0.0,0.700260043144226,0.0,0.0,3.0,0.0,0.0,0.0,0.300000011920929,1.5,1.0,236.0,0.0,5.55088710784912,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.441986858844757,0.0,0.0708615332841873,7.63888883590698,12.5489377975464,0.569400668144226,3.1640625,0.0,12.9962759017944,0.627074122428894,1.0,6.04011106491089,4.0,18.1028366088867,290.019989013672,3.64682960510254,15.6604595184326,0.0,0.0,0.0,1.60000002384186,0.151374712586403,2.58179330825806,7.68179845809937,26.2999992370605,0.0,0.0,8.99627590179443,0.0,0.282117545604706,1.79486393928528,144.0,1.0,0.0,6.63197565078735,1.29197371006012,1.0,1.22033607959747,0.244870468974113,5.36017322540283,8.44211196899414,1.95425176620483,0.839010834693909,-0.141916289925575,4.72284078598022,2.71106457710266,552.516235351562,0.0,2.0,0.366250514984131,0.0529459789395332,3.80187177658081,629.067138671875,0.177149802446365,2.0,-0.0294161457568407,3.1080687046051,0.219913199543953,0.622008442878723,1.0,1.0,-0.00431009288877249,2.60960268974304,5.0,830.081115722656,0.5,700.335083007812,1.43704426288605,0.0,2.0,56.0,0.811929047107697,352.019012451172,0.0,0.860635697841644,0.0240562614053488,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.5,1.0,108.0,0.0,0.0,0.0,1.65096366405487,0.0532932952046394,0.0,0.0
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.391465961933136,0.0,0.0354054644703865,11.0769233703613,16.0978755950928,0.371276557445526,5.02422142028809,0.0,14.3283681869507,0.387579053640366,1.0,6.63664054870605,3.0,19.7670211791992,285.040008544922,3.52366209030151,17.7670211791992,3.0,0.0,0.0,3.70370364189148,0.0680413842201233,2.41972279548645,9.8449354171753,77.7600021362305,0.0,0.0,11.6604595184326,0.0,0.184195280075073,1.4178307056427,270.0,1.0,0.0,4.55655384063721,1.8026887178421,1.0,0.811644434928894,0.318831235170364,6.09222412109375,9.3907413482666,1.80753147602081,0.520403027534485,-0.13157656788826,5.60484266281128,2.51422595977783,593.827270507812,0.0,0.0,0.213545233011246,-0.0491743870079517,3.85904479026794,652.186828613281,0.0839137211441994,3.0,0.0268169119954109,2.49027848243713,0.27802911400795,1.08377695083618,1.0,0.0,0.0216596145182848,2.07856464385986,7.0,816.09326171875,0.5,706.653442382812,1.142218708992,0.0,0.0,60.0,0.638022303581238,450.573394775391,0.0,0.731381952762604,0.0166666675359011,0.16666667163372,0.0,1.16340255737305,0.0,0.0,0.0,0.0,1.0,157.0,0.0,0.0,0.0,2.10257887840271,0.0240562614053488,0.0,2.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.212132036685944,0.0,0.0,4.16666650772095,12.847728729248,0.224999994039536,1.63265311717987,0.0,8.33452606201172,0.0,0.0,4.20306777954102,0.0,11.9192867279053,114.029998779297,2.31420826911926,5.33957052230835,0.0,0.144337564706802,2.0,0.979591846466064,0.144337564706802,1.55571103096008,4.40577745437622,63.189998626709,0.5,0.0,0.0,1.0,0.0,0.956023514270782,26.0,1.0,0.0,1.0,0.40824830532074,0.0,0.597213566303253,0.155081227421761,2.8938467502594,1.0,0.433012694120407,0.150000005960464,-0.111370421946049,2.38962864875793,0.0,306.804779052734,0.0,2.0,0.0,0.0383092723786831,1.64384686946869,315.960357666016,0.0,0.0,-0.00447946460917592,1.12993609905243,0.150000005960464,0.288675129413605,0.0,0.0,0.0,0.288675129413605,0.0,352.726928710938,0.333333343267441,90.0037307739258,0.0,0.0,0.0,26.0,0.0,0.0,1.0,0.734724938869476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,29.0,0.0,0.0,0.0559016987681389,0.0,0.0750000029802322,0.0,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.110381416976452,0.0,0.01490711979568,6.125,10.2689142227173,0.108120687305927,2.51999998092651,0.0,9.32892513275146,0.0786290466785431,2.0,3.94355487823486,2.0,12.6848487854004,88.0400009155273,1.99824130535126,8.66073799133301,2.0,0.0,0.0,1.79999995231628,0.0833333358168602,1.21483957767487,5.98312759399414,66.2399978637695,0.5,0.0,4.66002702713013,0.0,0.16666667163372,0.628162145614624,61.0,0.0,0.0,1.0,0.741581618785858,0.0,0.33919283747673,0.276294201612473,3.78769373893738,2.14913988113403,1.09341299533844,0.162909939885139,-0.232659354805946,3.37694931030273,1.02022004127502,256.152801513672,0.0,0.0,0.0372678004205227,0.204133242368698,2.19858479499817,272.081604003906,0.0,2.0,-0.158524662256241,1.73736357688904,0.102456383407116,0.577350258827209,0.0,0.0,0.0489036701619625,0.971404492855072,1.0,321.343566894531,0.25,214.64208984375,0.451184451580048,0.0,0.0,36.0,0.0,70.2988433837891,0.0,0.46042075753212,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.333333343267441,54.0,0.0,0.0,0.0,0.5,0.0166666675359011,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.849679350852966,0.0,0.0745281279087067,8.10000038146973,10.3599882125854,1.12373566627502,2.93877553939819,0.0,10.1661853790283,1.08678770065308,0.0,6.73205089569092,2.0,14.3323707580566,439.010009765625,3.44337558746338,13.664740562439,0.0,0.0,3.0,1.75,0.0555555559694767,2.8123927116394,7.72361469268799,26.0200004577637,0.0,1.0,7.16618537902832,0.0,0.222222223877907,1.73803389072418,110.0,0.0,0.0,0.5,2.00613451004028,0.0,1.19118571281433,0.0178787317126989,4.60906076431274,5.11154460906982,2.69851565361023,0.484116762876511,-0.00826219841837883,4.39026069641113,3.27736973762512,577.388061523438,0.0,0.0,0.262891709804535,0.00457697361707687,3.34344482421875,635.339721679688,0.0240562614053488,4.0,-0.00885003712028265,2.35571956634521,0.527510583400726,0.952529728412628,3.0,0.0,0.00672930618748069,1.30466866493225,3.0,836.310852050781,0.400000005960464,706.945068359375,0.69780433177948,0.0,0.0,48.0,0.111111111938953,323.829498291016,0.0,0.470836490392685,0.0833333358168602,0.272165536880493,3.0,0.0,0.0,0.0,0.75,0.0,0.666666686534882,76.0,0.0,2.38110160827637,0.0,3.53277564048767,0.020833333954215,5.4989185333252,0.0
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.752023577690125,0.0,0.0656057596206665,15.3900003433228,20.9089260101318,0.850901424884796,7.69526624679565,0.0,21.4945526123047,0.858596801757812,0.0,11.0899991989136,7.0,27.660737991333,1027.03002929688,5.98350477218628,27.9928302764893,0.0,0.0,0.0,4.5,0.151374712586403,4.10788059234619,13.6649255752563,44.4799995422363,0.0,1.0,21.4945526123047,0.0,0.286596477031708,2.82867765426636,774.0,0.0,0.0,10.7442169189453,2.27757239341736,0.0,1.76278209686279,0.316135227680206,9.223876953125,15.9827899932861,3.03219175338745,1.17620265483856,-0.174412310123444,7.71898174285889,3.80089616775513,1146.36572265625,0.0,0.0,0.594694674015045,0.00921253487467766,6.43131732940674,1287.86193847656,0.31417578458786,5.0,-0.00545046851038933,4.75330495834351,0.402750372886658,1.03025674819946,2.0,2.0,-0.0432386286556721,3.89058780670166,12.0,1671.85388183594,0.454545468091965,1610.79870605469,2.49775695800781,0.0,0.0,92.0,1.51360106468201,1227.54162597656,0.0,0.679705321788788,0.0196418557316065,0.0833333358168602,2.0,0.0,0.0,0.0,0.142857149243355,0.0,0.833333313465118,339.0,0.0,3.31477332115173,0.0,2.779865026474,0.0518340393900871,2.15939807891846,2.0
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,1.38155233860016,0.0,0.129106134176254,13.0050001144409,19.9089260101318,1.8607474565506,4.83555555343628,0.0,20.8303699493408,2.42774963378906,0.0,9.85794830322266,6.0,31.660737991333,655.030029296875,5.68495750427246,38.321475982666,0.0,0.0,1.0,1.98347103595734,0.175925925374031,4.42252826690674,12.861442565918,60.1599998474121,0.0,1.0,34.3729400634766,0.0,0.445511013269424,3.35151839256287,519.0,2.0,0.0,5.15518665313721,3.985595703125,2.0,2.3164176940918,0.26698899269104,8.6090612411499,15.9953508377075,6.73738718032837,1.65098083019257,-0.0760945007205009,7.98535537719727,10.8864765167236,1291.48315429688,0.0,0.0,0.93836784362793,0.00300748273730278,7.46243953704834,1571.24890136719,0.546919941902161,6.0,-0.0419346615672112,6.25888252258301,0.597574770450592,1.33241188526154,5.0,0.0,-0.118898771703243,5.26281070709229,9.0,2338.84375,0.5,2515.92114257812,3.4858717918396,0.0,0.0,100.0,2.42994666099548,1942.91186523438,0.0,0.765784978866577,0.155536323785782,0.601001560688019,1.0,0.200000002980232,0.0,0.0,0.0,0.0,1.0,237.0,0.0,1.22054314613342,0.0,13.8563365936279,0.0642361119389534,2.41710042953491,0.0
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.9801744222641,0.0,0.0,7.0,31.687198638916,0.311786562204361,1.85185182094574,0.0,12.5193958282471,0.0,1.0,5.25714206695557,0.0,39.4321250915527,7.05000019073486,2.37857103347778,23.5919132232666,1.0,0.0,1.0,2.66666674613953,0.0,3.084144115448,6.07735013961792,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.727501928806305,42.0,1.0,0.0,0.0,2.5980761051178,1.0,0.0,0.377061873674393,2.94337558746338,0.0,0.577350258827209,0.0,-0.128912687301636,3.52072596549988,0.0,338.494476318359,3.0,0.0,0.0,-0.186636686325073,1.73205077648163,348.811462402344,0.0,0.0,0.127018436789513,0.0,1.73886072635651,1.65470051765442,0.0,0.0,0.0,0.0,0.0,404.315338134766,0.333333343267441,193.204498291016,0.0,0.288675129413605,0.0,30.0,0.0,0.0,0.0,0.684511482715607,0.176053673028946,0.866025388240814,0.0,0.5,0.0,0.0,0.0,0.0,0.5,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,1.07362878322601,0.0,0.087630569934845,16.84375,23.079963684082,1.43117260932922,7.71349859237671,0.0,24.498556137085,1.76343166828156,0.0,12.0829038619995,8.0,33.9971122741699,1219.03002929688,7.04145193099976,33.9971122741699,0.0,0.0,0.0,4.30839014053345,0.25,5.19636726379395,15.5267333984375,75.8899993896484,0.0,2.0,30.498556137085,0.0,0.394337564706802,3.57229280471802,1026.0,3.0,0.0,17.5260677337646,2.98060655593872,0.0,2.43646693229675,0.0644989758729935,10.6310300827026,27.5189113616943,4.43136072158813,1.76880323886871,-0.0209264773875475,9.63720607757568,6.58400583267212,1723.1337890625,0.0,0.0,0.912832200527191,-0.0105001097545028,7.81453371047974,2014.00524902344,0.575890302658081,4.0,-0.000790099904406816,6.16699028015137,0.58828341960907,1.47713649272919,4.0,0.0,6.42779696136131e-06,5.49236536026001,15.0,2779.34350585938,0.5,2867.443359375,3.44690561294556,0.0,0.0,114.0,2.60947561264038,2584.720703125,0.0,0.840456485748291,0.0625,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,1.0,360.0,0.0,0.0,0.0,6.25644588470459,0.0833333358168602,0.0,4.0
+InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,4.51252222061157,2.14913988113403,0.756417214870453,15.5232000350952,23.5489387512207,7.44281673431396,5.25,0.0,25.6641845703125,9.95773696899414,0.0,13.5288238525391,0.0,41.6604614257812,2139.02001953125,8.91004180908203,48.3246421813965,1.0,0.0721687823534012,1.0,2.11111116409302,0.459775775671005,8.25918865203857,15.5351696014404,37.2999992370605,0.0,0.0,37.328369140625,0.0,1.06862235069275,7.59232664108276,941.0,3.0,0.0,12.3649597167969,6.61532211303711,1.0,6.30407047271729,0.214740142226219,10.4831123352051,21.3989067077637,10.8521718978882,4.97722721099854,-0.0558813326060772,10.2627420425415,14.6849966049194,1927.81665039062,0.0,9.0,3.62437033653259,-0.0598264448344707,9.7725429534912,2411.47387695312,2.74265050888062,0.0,0.00350976292975247,8.03020572662354,1.63061356544495,2.3372950553894,2.0,0.0,0.0169827360659838,6.55419063568115,1.0,3814.57275390625,0.454545468091965,4048.82446289062,5.0547513961792,0.227062076330185,9.0,130.0,3.95161271095276,3086.38525390625,0.0,0.917938351631165,0.750908970832825,1.22124040126801,1.0,0.100000001490116,0.0,0.0,0.25,0.0,0.833333313465118,399.0,0.0,4.58493947982788,0.0721687823534012,6.63197565078735,0.367199093103409,2.30957436561584,0.0
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,3.23224592208862,0.0,0.211281001567841,41.6288070678711,72.9166793823242,4.06293201446533,18.0697269439697,0.0,78.585693359375,4.86144018173218,0.0,27.5303115844727,17.0,101.971138000488,4404.18017578125,16.5666046142578,112.312637329102,2.0,0.0,0.0,10.5024003982544,0.427491962909698,12.7015790939331,37.2081680297852,294.459991455078,2.27475023269653,3.0,117.219635009766,1.0,0.787201344966888,8.55436515808105,12962.0,3.0,0.0,19.4880809783936,9.75463104248047,5.0,5.8026647567749,0.799734055995941,24.6847095489502,39.8838005065918,15.1041641235352,3.99051833152771,-0.212200790643692,24.2530994415283,22.2847156524658,4169.2626953125,0.0,0.0,2.29762935638428,-0.092287115752697,19.0266170501709,4957.83544921875,1.47760057449341,13.0,-0.193650022149086,15.8087511062622,1.86473214626312,5.53934621810913,4.0,0.0,-0.0661605224013329,13.1508207321167,30.0,7233.2666015625,0.481481492519379,7801.00830078125,9.19588184356689,0.577350258827209,0.0,282.0,7.29618787765503,7354.96240234375,5.0,0.867231786251068,0.31756791472435,1.34550678730011,0.0,4.25197792053223,0.0,1.95848047733307,0.0,0.0,0.928571403026581,2337.0,0.0,0.0,0.0,18.88157081604,0.147771224379539,0.0,1.0
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.0,5.0,5.71997594833374,0.0,4.0,0.0,4.52617311477661,0.0,0.0,3.49156379699707,0.0,3.33237051963806,176.020004272461,1.84933531284332,2.33237051963806,0.0,0.0,2.0,4.0,0.0,0.95412415266037,4.12132024765015,38.0499992370605,0.0,1.0,1.16618525981903,1.0,0.0,0.394337564706802,20.0,0.0,0.0,1.0,0.0,0.0,0.144337564706802,0.0258238483220339,2.41421365737915,0.0,0.0,0.0,-0.00787768792361021,1.35355341434479,0.0,147.751235961914,0.0,2.0,0.0,-0.00440430734306574,0.70710676908493,124.469047546387,0.0,0.0,-0.000597664329688996,0.353553384542465,0.0,0.0,0.0,0.0,-3.22642299579456e-05,0.0,0.0,90.4563446044922,0.5,53.7026214599609,0.0,0.0,1.0,14.0,0.0,21.8394508361816,0.0,0.903991639614105,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,24.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,1.46677803993225,0.0,0.0830052196979523,22.6800003051758,39.4400520324707,1.64263105392456,10.3469390869141,0.0,41.0832366943359,1.66931140422821,3.0,14.6925964355469,8.0,53.6796188354492,1180.09997558594,8.73405265808105,55.6004219055176,1.0,0.0,0.0,6.49750089645386,0.253436774015427,6.49956655502319,20.1480541229248,,1.40566754341125,0.0,50.1462745666504,2.0,0.32819864153862,4.34638118743896,2428.0,4.0,0.0,10.931378364563,4.73117160797119,4.0,2.77875185012817,0.638088941574097,13.3481740951538,16.0254917144775,6.77989387512207,1.82762670516968,-0.274603754281998,12.5559740066528,8.36542320251465,1955.6884765625,0.0,0.0,0.970848202705383,0.112113937735558,9.69756984710693,2250.42944335938,0.53082811832428,3.0,-0.258172333240509,7.64509916305542,0.865191280841827,2.51230525970459,1.0,0.0,0.0262050144374371,5.90492820739746,14.0,3080.43408203125,0.5,2992.37060546875,3.71394181251526,0.20412415266037,0.0,144.0,2.47297692298889,2529.98168945312,1.0,0.704184174537659,0.113272249698639,0.580769538879395,0.0,1.48550200462341,0.0,0.0,0.0,0.0,1.0,742.0,0.0,0.0,0.0,4.64250040054321,0.0766792371869087,0.0,3.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.603998422622681,0.0,0.061677772551775,9.55102062225342,15.3234071731567,0.697288453578949,4.02216053009033,0.0,15.6604595184326,0.635595858097076,1.0,7.06467485427856,3.0,21.7670211791992,420.029998779297,4.01208829879761,19.3246440887451,1.0,0.117851130664349,0.0,1.91999995708466,0.234708055853844,2.79323816299438,9.25914859771729,38.689998626709,0.0,0.0,13.6604595184326,0.0,0.301472395658493,1.96140730381012,241.0,0.0,0.0,3.41278743743896,1.98881256580353,0.0,1.23318195343018,0.38530245423317,6.30886173248291,9.72190475463867,2.75419497489929,0.724303960800171,-0.269063860177994,5.40972709655762,3.0659646987915,673.000671386719,0.0,1.0,0.392604529857635,0.0828628167510033,4.77893209457397,770.127380371094,0.21534937620163,3.0,0.0217187218368053,3.5890052318573,0.288611769676208,0.735702276229858,1.0,2.0,-0.0648484751582146,2.52724933624268,6.0,1032.09631347656,0.428571432828903,884.0751953125,1.75920295715332,0.0,1.0,66.0,1.22914946079254,593.815002441406,0.0,0.819725036621094,0.0387340895831585,0.201184466481209,0.0,0.0,0.0,0.0,0.0,0.365148365497589,0.75,151.0,0.0,1.41036784648895,0.0294627826660872,2.94168281555176,0.0580769516527653,1.09204828739166,1.0
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.383061289787292,0.0,0.0820131227374077,5.76000022888184,9.77446937561035,0.517322719097137,2.31952667236328,0.0,10.6641836166382,0.391456961631775,0.0,5.13186311721802,4.0,13.9962759017944,252.009994506836,3.17370295524597,9.66418361663818,0.0,0.117851130664349,1.0,0.996539771556854,0.25,2.20618438720703,6.10444784164429,18.4599990844727,0.0,0.0,4.33209180831909,0.0,0.294627815485001,1.6015739440918,79.0,0.0,0.0,6.86171770095825,0.942809045314789,0.0,1.12212014198303,0.145050957798958,4.46632671356201,6.6689920425415,1.5,0.609799146652222,-0.0684775412082672,3.73552012443542,1.41421353816986,446.05419921875,0.0,2.0,0.268060028553009,-0.00928083527833223,3.21632647514343,506.601531982422,0.133440062403679,2.0,0.00477154599502683,2.68676519393921,0.160987630486488,0.333333343267441,1.0,1.0,0.000461352872662246,1.77903914451599,5.0,660.2373046875,0.25,429.914581298828,0.93685632944107,0.0,1.0,46.0,0.560395419597626,172.57861328125,0.0,0.657055377960205,0.0240562614053488,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,70.0,0.0,0.0,0.0510310381650925,1.0,0.0867033451795578,0.0,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.327326834201813,0.0,0.0,5.0,12.7127532958984,0.0,2.25,0.0,5.95173740386963,0.0,1.0,4.21124362945557,0.0,5.95173740386963,101.01000213623,1.94332885742188,5.90347480773926,0.0,0.0,2.0,4.0,0.0,1.40467715263367,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,0.654653668403625,18.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0280767232179642,2.27005553245544,1.0,0.0,0.0,-0.0164020527154207,1.80209517478943,0.0,202.214141845703,1.0,0.0,0.0,0.00947097409516573,0.81649661064148,177.264175415039,0.0,0.0,-0.00710728205740452,0.0,0.288675129413605,0.40824830532074,1.0,0.0,0.0,0.0,0.0,156.362060546875,0.333333343267441,62.833869934082,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.755682706832886,0.0,0.0,2.0,0.0,0.0,0.0,0.5,0.0,0.5,19.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,4.0,90.5161819458008,0.0,3.0,0.0,14.3053512573242,0.0,0.0,5.34213542938232,0.0,13.3053512573242,37.0200004577637,3.27746033668518,44.2580909729004,0.0,0.0,2.0,4.0,0.0,1.96396100521088,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.92857146263123,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0663592517375946,1.91421353816986,0.0,0.0,0.0,-0.0165898129343987,1.0,0.0,231.67333984375,0.0,2.0,0.0,-0.0331796258687973,0.5,184.801040649414,0.0,0.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,111.886520385742,0.333333343267441,42.9221534729004,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.653962552547455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,7.0,7.71997594833374,0.0,6.0,0.0,6.52617311477661,0.0,0.0,4.90577745437622,0.0,5.33237028121948,358.019989013672,2.84933519363403,4.33237028121948,0.0,0.0,2.0,6.0,0.0,1.6612309217453,5.5355339050293,38.0499992370605,0.0,1.0,3.33237051963806,1.0,0.0,0.924667656421661,56.0,0.0,0.0,3.96540641784668,0.0,0.0,0.477062076330185,0.0258236769586802,3.41421365737915,0.0,0.0,0.197168782353401,-0.00787866022437811,2.06066012382507,0.0,256.790191650391,0.0,4.0,0.0721687823534012,-0.0044085425324738,1.20710682868958,231.511245727539,0.0,0.0,-0.000586994865443558,0.676776707172394,0.0,0.0,0.0,0.0,-3.65888299711514e-05,0.353553384542465,0.0,192.682723999023,0.5,147.21760559082,0.176776692271233,0.0,3.0,22.0,0.0,100.870391845703,0.0,0.746301293373108,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,54.0,0.0,1.80720400810242,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,2.22545623779297,2.87174582481384,0.0600256361067295,19.0476188659668,26.7267780303955,3.36472344398499,6.62993574142456,0.0,24.8193511962891,4.67701101303101,0.0,12.291130065918,0.0,38.3130722045898,876.090026855469,6.01626539230347,44.9793281555176,0.0,0.0,5.0,3.67346930503845,0.0370370373129845,5.69214963912964,16.6961517333984,102.419998168945,0.0,0.0,58.5458374023438,0.0,0.156742617487907,3.19214963912964,774.0,0.0,0.0,0.0,5.16160917282104,6.0,2.43341207504272,0.168144136667252,9.4074773788452,0.0,9.61419677734375,1.56937325000763,0.00171384727582335,10.0741443634033,15.6609668731689,1226.24194335938,0.0,0.0,0.61147803068161,0.0355513580143452,6.56723546981812,1476.658203125,0.308880150318146,6.0,0.0405692979693413,6.31524085998535,1.84200847148895,3.18048405647278,3.0,0.0,-0.225870013237,4.6909294128418,3.0,2230.90649414062,0.428571432828903,2508.83959960938,2.74658060073853,0.288675129413605,0.0,108.0,1.30857837200165,2415.4072265625,0.0,0.739954590797424,0.355205088853836,0.94275861978531,5.0,3.1143274307251,0.75,0.0,2.69217324256897,0.0,0.75,227.0,0.0,0.0,0.0,9.1254653930664,0.015625,10.4086446762085,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,4.16666650772095,6.0,0.0,2.22222232818604,,6.0,0.0,0.0,3.46410155296326,6.0,6.0,114.0,2.0,3.0,,0.0,0.0,1.33333337306976,0.125,1.15470051765442,4.24264049530029,0.0,0.0,0.0,0.0,,0.0,0.666666686534882,27.0,0.0,0.0,9.1254653930664,0.0,,0.38490018248558,0.0,3.0,0.0,0.0,0.222222223877907,0.0,2.12132024765015,0.0,233.878387451172,,0.0,0.0,0.0,1.5,233.878387451172,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,,0.0,0.75,6.0,233.878387451172,0.0,116.939193725586,0.0,0.0,0.0,24.0,0.0,0.0,,0.282414197921753,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0370370373129845,0.0,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,4.48108768463135,0.0,0.251976311206818,10.0833330154419,58.2765197753906,6.42127370834351,3.3950617313385,0.0,23.7104244232178,9.34938430786133,0.0,10.2674617767334,0.0,41.4208488464355,192.059997558594,5.92792224884033,90.6973724365234,0.0,0.0,0.0,1.5625,0.0370370373129845,5.69027423858643,9.46410179138184,0.0,0.0,0.0,69.986946105957,0.0,0.222222223877907,5.8567099571228,174.0,0.0,0.0,0.0,3.64273452758789,0.0,3.38137316703796,0.298728197813034,5.46410179138184,0.0,4.97606754302979,1.95223665237427,3.46944695195361e-18,5.154700756073,7.01965713500977,1161.49096679688,6.0,0.0,0.998824298381805,-0.149364098906517,4.97606754302979,1349.00231933594,0.28571429848671,0.0,-0.0746820494532585,2.87293410301208,1.30930733680725,1.15470051765442,0.0,0.0,-3.46944695195361e-18,1.65868926048279,0.0,1878.3134765625,0.200000002980232,1810.26770019531,0.829344630241394,0.0,6.0,60.0,0.222222223877907,871.111022949219,0.0,0.532800793647766,0.857142865657806,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.25,102.0,0.0,0.0,0.0,9.1254653930664,0.0370370373129845,0.0,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.526780605316162,0.0,0.0518340393900871,7.11111116409302,9.7199764251709,0.428561210632324,2.72222232818604,0.0,9.33237075805664,0.475100815296173,0.0,5.38675117492676,3.0,12.664740562439,289.019989013672,2.81538414955139,10.8309259414673,0.0,0.0,1.0,1.70414197444916,0.0680413842201233,2.11602544784546,6.85337114334106,52.0400009155273,0.0,2.0,4.69235849380493,0.0,0.20412415266037,1.30329406261444,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.658956468105316,0.0318416431546211,4.19837713241577,5.85380077362061,1.55802857875824,0.423842519521713,-0.00993948988616467,3.87279200553894,2.07593297958374,464.611755371094,0.0,0.0,0.117556966841221,0.000478020549053326,2.86036610603333,502.644897460938,0.0138888889923692,3.0,-0.0151079334318638,1.81676292419434,0.323895931243896,0.760079681873322,1.0,0.0,0.0118729267269373,1.33160018920898,5.0,632.385803222656,0.400000005960464,483.969482421875,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,168.950820922852,0.0,0.531940639019012,0.0481125228106976,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,1.14471423625946,0.0,1.65096366405487,0.0240562614053488,1.5,0.0
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,1.37870669364929,0.0,0.0647992268204689,18.3402652740479,30.4511604309082,1.54764199256897,9.98810958862305,0.0,30.2243385314941,1.69841468334198,0.0,14.2652168273926,3.0,36.7763748168945,2139.0400390625,9.23765277862549,32.6642150878906,0.0,0.117851130664349,3.0,6.20408153533936,0.234708055853844,7.16461944580078,15.7862462997437,54.7400016784668,0.0,0.0,29.6698150634766,0.0,0.310301214456558,5.09444665908813,1326.0,0.0,0.0,14.6993274688721,2.40871000289917,1.0,3.43199157714844,0.386446088552475,10.7027082443237,11.2608127593994,3.17280125617981,2.28554344177246,-0.231090471148491,8.87685298919678,3.85120058059692,1488.64709472656,0.0,9.0,1.4615181684494,0.0437207035720348,7.08782720565796,1632.63549804688,0.975509405136108,3.0,-0.000599027262069285,5.30308437347412,0.734216749668121,1.00886201858521,1.0,2.0,0.00975646916776896,3.80213856697083,5.0,2036.595703125,0.466666668653488,1920.20861816406,2.56817173957825,0.0,8.0,104.0,1.8323472738266,1657.91027832031,0.0,0.88454931974411,0.116078779101372,0.25,2.0,0.0,0.0,0.0,0.100000001490116,0.267261236906052,0.875,535.0,0.0,4.49533557891846,0.0294627826660872,2.40685200691223,0.0580769516527653,1.33920276165009,0.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.53222930431366,0.0,0.0459639020264149,9.55102062225342,13.3599882125854,0.707068979740143,4.48148155212402,0.0,14.1661853790283,0.750154256820679,0.0,7.27350282669067,9.0,18.3323707580566,469.010009765625,4.27670907974243,17.498556137085,0.0,0.0,0.0,2.26843094825745,0.185395404696465,2.95327591896057,9.09601211547852,26.0200004577637,0.0,1.0,13.498556137085,0.0,0.190371423959732,2.04558372497559,240.0,0.0,0.0,12.4071960449219,1.44017744064331,0.0,1.3776113986969,0.0153520172461867,6.37700986862183,11.3998241424561,2.34362530708313,0.885475873947144,-0.00508630322292447,5.32368564605713,3.05891346931458,804.59716796875,0.0,0.0,0.359116762876511,-0.00231678085401654,4.43315410614014,909.963134765625,0.194355383515358,3.0,-0.000261752778897062,3.60758376121521,0.238835453987122,0.538451671600342,2.0,0.0,-1.1171975529578e-05,2.79330086708069,10.0,1179.61767578125,0.428571432828903,1079.26013183594,1.37313032150269,0.0,0.0,64.0,0.885919213294983,752.67529296875,0.0,0.725857973098755,0.0481125228106976,0.164266422390938,0.0,0.0,0.0,0.0,0.0,0.0,0.75,151.0,0.0,0.0,0.0,2.38110160827637,0.0598527938127518,0.0,0.0
+InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,3.1832914352417,0.0,0.307199597358704,32.5137481689453,60.6467323303223,3.98633313179016,15.2908163070679,1.0,48.0561561584473,4.72932100296021,5.0,22.0591220855713,5.0,71.5578842163086,3635.13989257812,12.8881978988647,95.026123046875,6.0,0.078567422926426,4.0,8.28341865539551,0.349918752908707,9.91901016235352,27.9823989868164,191.130004882812,1.31381452083588,0.0,97.2655029296875,0.0,0.494111806154251,7.32613372802734,4162.0,5.0,0.907166600227356,9.02996730804443,6.73656511306763,1.0,4.81914091110229,1.16181898117065,18.1029930114746,25.1398105621338,10.4795894622803,3.11802864074707,-0.47065606713295,16.0511131286621,14.8622303009033,2794.82080078125,2.0,5.0,1.82232105731964,-0.299022048711777,13.6519556045532,3273.79467773438,1.06005012989044,1.0,0.440170526504517,10.9723310470581,1.40929567813873,2.69691157341003,1.0,0.0,-0.359921753406525,8.37149620056152,5.0,4550.19775390625,0.307692319154739,5012.822265625,5.23039579391479,0.0,9.0,192.0,3.71516728401184,5307.51708984375,4.0,0.836396872997284,0.370145112276077,0.8179891705513,1.0,3.0884165763855,0.0,0.0,0.0,0.0,0.444444447755814,845.0,0.0,1.35092091560364,0.0608580633997917,19.2144622802734,0.230946183204651,2.29744696617126,0.0
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.765248000621796,0.0,0.137766435742378,10.5155553817749,23.5311241149902,1.03887152671814,4.24489784240723,0.0,20.775426864624,0.891359627246857,0.0,7.83586072921753,2.0,30.74365234375,302.070007324219,4.8716835975647,21.5993919372559,0.0,0.235702261328697,2.0,2.34319519996643,0.321975260972977,3.80042028427124,10.1293916702271,,0.0,0.0,20.5513858795166,1.0,0.435857951641083,2.74217414855957,310.0,1.0,0.200000002980232,1.31037068367004,2.28916168212891,2.0,1.9956511259079,0.354995012283325,6.66470384597778,5.69378614425659,2.90863704681396,1.02717709541321,-0.179683208465576,6.25553274154663,3.23302745819092,801.843811035156,0.0,1.0,0.581731975078583,-0.0371492840349674,4.85859775543213,928.041931152344,0.307600766420364,2.0,0.132507562637329,3.76564860343933,0.413168996572495,1.12200844287872,0.0,0.0,-0.112590871751308,2.46063017845154,0.0,1258.33752441406,0.5,872.698608398438,1.74958980083466,0.0,4.0,72.0,0.952015101909637,741.372985839844,0.0,,0.0328403674066067,0.25,0.0,0.5,0.0,0.5,0.0,0.666666686534882,1.0,181.0,0.142857149243355,0.0,0.159020692110062,2.52506470680237,0.159856364130974,0.0,0.0
+InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,7.30545854568481,4.80323028564453,0.815297961235046,26.0740737915039,37.6468124389648,11.6532392501831,8.54222202301025,0.0,37.9925537109375,16.2653503417969,0.0,20.9199733734131,0.0,64.649284362793,5344.06005859375,12.8877143859863,76.420036315918,5.0,0.0721687823534012,5.0,4.08163261413574,0.407764822244644,12.926718711853,24.5601139068604,118.220001220703,0.0,0.0,70.977653503418,0.0,1.14778995513916,10.4827661514282,2984.0,2.0,0.0,8.28097629547119,10.694429397583,1.0,8.28645133972168,0.507839798927307,15.1383180618286,22.0230903625488,17.2132587432861,6.34908819198608,-0.124755285680294,16.3871917724609,27.0625972747803,2936.02026367188,0.0,8.0,4.70547866821289,-0.105167910456657,13.6240634918213,3679.90502929688,3.23337483406067,0.0,0.0957601815462112,10.8622388839722,3.49788618087769,5.11469078063965,1.0,0.0,-0.180048167705536,9.31106758117676,2.0,5937.46240234375,0.466666668653488,6675.01123046875,6.9972562789917,0.675528645515442,11.0,192.0,4.89177417755127,5943.384765625,0.0,0.807186305522919,1.19770908355713,1.97892928123474,5.0,1.944580078125,0.0,0.0,1.54697179794312,0.0,0.875,788.0,0.0,8.49854850769043,0.0721687823534012,9.78886222839355,0.341478914022446,8.1234359741211,1.0
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.43263149261475,2.0800838470459,0.0706150457262993,17.3553714752197,31.0361614227295,1.59116077423096,7.51300716400146,0.0,25.6121978759766,1.47534155845642,1.0,12.9774408340454,8.0,38.0025863647461,1101.0400390625,6.93442583084106,38.7770576477051,0.0,0.0,2.0,4.73338222503662,0.16666667163372,5.57166004180908,15.4578189849854,35.5299987792969,0.0,0.0,28.2801055908203,0.0,0.23848395049572,3.33383083343506,1040.0,1.0,0.0,9.90748405456543,4.12805366516113,1.0,2.06583952903748,0.454747587442398,9.9198522567749,14.4015293121338,5.11439657211304,1.28309404850006,-0.245654344558716,9.30275917053223,5.82603883743286,1299.17041015625,1.0,0.0,0.685382962226868,-0.0653489530086517,7.37979888916016,1477.47668457031,0.392142742872238,4.0,0.163060948252678,5.11881542205811,1.12360525131226,2.08073353767395,2.0,2.0,-0.078241765499115,3.89253330230713,10.0,1996.11413574219,0.461538463830948,1908.12280273438,2.48553776741028,0.20412415266037,0.0,106.0,1.7287585735321,1540.85986328125,0.0,0.953983008861542,0.103465132415295,0.576132595539093,3.0,0.0,0.0,0.0,0.94494080543518,0.81649661064148,0.857142865657806,426.0,0.0,3.53533577919006,0.0,2.45254445075989,0.0555555559694767,2.88494110107422,0.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,4.0,4.0,0.0,3.0,0.0,3.0,0.0,2.0,2.56891417503357,0.0,2.0,69.0,1.14982986450195,1.0,0.0,0.0,0.0,4.0,0.0,0.471404522657394,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,1.0,0.0,119.528099060059,0.0,0.0,0.0,0.0,0.5,94.182228088379,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,58.7082901000977,0.333333343267441,24.290111541748,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.489666193723679,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.5,14.0,0.0,2.82842707633972,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,1.39562058448792,0.0,0.12639494240284,14.9173555374146,23.4578647613525,2.01969695091248,5.65289258956909,0.0,23.9373016357422,2.57593584060669,0.0,10.5443086624146,6.0,36.0993919372559,581.049987792969,5.98503732681274,43.649845123291,0.0,0.0,1.0,2.390625,0.175925925374031,4.61456966400146,14.438793182373,68.2799987792969,0.0,0.0,45.0296783447266,0.0,0.422030478715897,3.45024061203003,691.0,2.0,0.0,5.15518665313721,4.21336126327515,4.0,2.50855207443237,0.309093177318573,9.51974487304688,15.9953508377075,7.70416402816772,1.74504494667053,-0.0666496306657791,8.94760608673096,12.2583503723145,1326.71350097656,0.0,0.0,0.994504392147064,0.0117470845580101,7.82905960083008,1627.68225097656,0.587092876434326,6.0,-0.0187786258757114,7.05717468261719,0.618575513362885,1.58440625667572,5.0,0.0,-0.213257566094398,5.87548542022705,9.0,2438.22290039062,0.5,2680.447265625,3.91169095039368,0.0,0.0,110.0,2.71424865722656,2227.60888671875,0.0,0.733690202236176,0.151394695043564,0.627484321594238,1.0,1.31556057929993,0.0,0.0,0.0,0.0,1.0,267.0,0.0,1.22054314613342,0.0,13.8563365936279,0.0642361119389534,2.41710042953491,0.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.38490018248558,0.0,0.0641500279307365,6.69421482086182,10.0,0.5,2.93877553939819,0.0,11.0,0.513200223445892,0.0,5.61880207061768,8.0,14.0,271.0,3.40470051765442,12.0,0.0,0.0,0.0,1.38271605968475,0.16666667163372,2.34715056419373,6.81155490875244,0.0,0.0,0.0,6.0,0.0,0.235702261328697,1.65868926048279,109.0,0.0,0.0,11.6786317825317,0.942809045314789,0.0,1.13290584087372,0.0,4.96632671356201,8.59655952453613,1.5,0.756600141525269,0.0,4.08907318115234,1.88561809062958,575.871765136719,0.0,0.0,0.303561210632324,0.0,3.46632647514343,650.17529296875,0.153877794742584,0.0,0.0,2.85758924484253,0.16666667163372,0.333333343267441,2.0,0.0,0.0,2.31649661064148,8.0,835.183166503906,0.400000005960464,681.418579101562,1.14011943340302,0.0,0.0,50.0,0.70412415266037,303.666290283203,0.0,0.846294403076172,0.0277777779847383,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,90.0,0.0,0.0,0.0,1.0,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,5.80818510055542,4.977219581604,1.66323065757751,19.3222351074219,30.6468143463135,8.88332939147949,5.32544374465942,0.0,30.9925518035889,12.9763450622559,0.0,15.5999813079834,0.0,53.6492881774902,2599.06005859375,9.26879119873047,72.5191421508789,5.0,0.821495711803436,5.0,1.97025585174561,1.47153115272522,9.41183185577393,19.447229385376,118.220001220703,0.0,0.0,69.8549652099609,0.0,2.99700427055359,7.8988299369812,1280.0,3.0,0.0,2.14426136016846,10.7790355682373,1.0,6.18051719665527,0.544784069061279,11.8789520263672,11.5696105957031,17.9260177612305,4.85979270935059,-0.104785472154617,12.8060855865479,28.6168689727783,2356.39990234375,0.0,2.0,3.60707902908325,-0.146707057952881,12.4038457870483,3067.08764648438,2.330322265625,0.0,0.0356549620628357,9.7453966140747,2.61490654945374,3.89808940887451,2.0,0.0,-0.0453006103634834,8.06282424926758,3.0,4950.5283203125,0.375,5953.7763671875,6.23859453201294,0.441747069358826,2.0,162.0,4.42493104934692,5376.9755859375,0.0,0.733243823051453,0.95882749557495,2.15856170654297,4.0,2.80120301246643,0.0,0.0,1.15949189662933,0.0,0.600000023841858,373.0,0.0,3.27918672561646,0.589479744434357,9.97220706939697,0.980714797973633,8.59029293060303,2.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.182574182748795,0.0,0.0,10.0,10.7199764251709,0.193649172782898,7.11111116409302,1.0,9.6923589706421,0.220386534929276,0.0,7.26720476150513,0.0,9.66474056243896,751.02001953125,4.30486822128296,8.66474056243896,0.0,0.0,4.0,7.0,0.0,2.74307560920715,7.81999111175537,29.2600002288818,0.0,1.0,7.66474103927612,0.0,0.0,1.5977611541748,149.0,0.0,0.0,6.12046384811401,0.40824830532074,0.0,0.834212124347687,0.053813599050045,4.80806064605713,0.0,0.433012694120407,0.564294874668121,-0.0235660187900066,3.38962864875793,0.492799282073975,453.650329589844,0.0,6.0,0.21401558816433,-0.00540859717875719,2.10095357894897,437.847290039062,0.111803397536278,0.0,0.0014878319343552,1.24950933456421,0.129099443554878,0.288675129413605,0.0,0.0,0.000510912039317191,0.901047587394714,0.0,433.594543457031,0.5,374.223999023438,0.27629292011261,0.0,4.0,36.0,0.144337564706802,307.020416259766,0.0,0.862501442432404,0.0,0.0,2.0,0.0,0.0,0.0,0.125,0.0,1.0,105.0,1.0,3.65134453773499,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0608580633997917,0.0,0.0,5.0,6.49444532394409,0.0,2.25,1.0,5.02445030212402,0.0,0.0,3.01016235351562,0.0,4.88583660125732,80.0299987792969,1.19931364059448,2.88555788993835,0.0,0.0,0.0,4.0,0.0,0.770878255367279,4.28445720672607,46.3300018310547,0.0,1.0,0.0,0.0,0.0,0.166267320513725,18.0,0.0,0.0,0.0,0.40824830532074,1.0,0.0,0.195165738463402,2.27005553245544,0.0,0.0,0.0,-0.13063557446003,1.80209517478943,0.0,117.620849609375,0.0,0.0,0.0,0.0570457205176353,0.81649661064148,103.590843200684,0.0,0.0,-0.023993007838726,0.0,0.149071201682091,0.40824830532074,0.0,0.0,0.0,0.0,0.0,90.324577331543,0.333333343267441,32.3028564453125,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.91855525970459,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,19.0,1.0,0.5,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.627356469631195,0.0,0.0778678804636002,12.4567470550537,17.7999401092529,0.695948123931885,6.07438039779663,0.0,18.3570995330811,0.71141517162323,1.0,8.92744255065918,5.0,24.3818283081055,784.049987792969,5.30963277816772,22.7141990661621,0.0,0.0,1.0,3.76923084259033,0.170103460550308,3.80571627616882,11.3804693222046,,1.31037068367004,1.0,16.2432613372803,1.0,0.256364077329636,2.52325201034546,485.0,1.0,0.0,6.93297576904297,1.79343962669373,0.0,1.60636961460114,0.208152368664742,7.75402021408081,7.89757919311523,2.44252419471741,1.03550899028778,-0.0563267841935158,6.73697376251221,2.95225691795349,899.238098144531,0.0,2.0,0.420228838920593,-0.0625165328383446,5.2795991897583,1001.50677490234,0.175596728920937,1.0,-0.0144907310605049,4.08253812789917,0.36455824971199,0.89516818523407,0.0,0.0,0.0242915917187929,3.06923675537109,6.0,1271.64916992188,0.5,1126.97546386719,1.78118598461151,0.0,3.0,78.0,0.973315417766571,779.963806152344,2.0,0.83523541688919,0.0304290316998959,0.117851130664349,0.0,0.0,0.0,1.78549027442932,0.0,0.0,1.0,261.0,0.0,0.0,0.0,2.18224716186523,0.0737416818737984,0.0,0.0
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,1.11561226844788,2.38110160827637,0.0665826052427292,14.0625,32.5599632263184,1.39513182640076,5.55765581130981,0.0,20.5679378509521,1.32307195663452,1.0,10.4716148376465,3.0,32.357250213623,489.040008544922,5.32543992996216,30.3017807006836,1.0,0.0,2.0,4.42361116409302,0.0680413842201233,4.66975975036621,12.3449354171753,32.5900001525879,0.0,0.0,36.5125350952148,0.0,0.175366476178169,2.29582524299622,448.0,1.0,0.0,1.79389321804047,2.94117164611816,0.0,1.57055389881134,0.209290400147438,7.33733558654785,7.49349641799927,4.09966707229614,0.820127427577972,-0.116025291383266,7.37670469284058,5.01118803024292,1033.68347167969,2.0,0.0,0.425801187753677,0.0543715469539165,4.85138034820557,1156.97143554688,0.22048357129097,3.0,-0.0209574215114117,3.65645432472229,1.20851135253906,2.18682599067688,1.0,0.0,-0.108340352773666,2.47248840332031,5.0,1535.26586914062,0.5,1379.13293457031,1.29035663604736,0.25,0.0,78.0,0.875813364982605,1160.30908203125,1.0,0.594486236572266,0.0166666675359011,0.117851130664349,2.0,0.0,0.0,0.0,1.14471423625946,0.0,1.0,200.0,0.0,2.81981444358826,0.0,2.94168281555176,0.0240562614053488,2.45847105979919,0.0
+InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.492379188537598,0.0,0.0313375033438206,14.0625,19.8178520202637,0.641410350799561,6.66666650772095,0.0,18.6017646789551,0.648192048072815,1.0,9.00554370880127,3.0,25.1514129638672,544.059997558594,4.6975154876709,24.5428504943848,1.0,0.0,3.0,4.42361116409302,0.0680413842201233,3.0011670589447,12.1293916702271,75.9599990844727,0.0,0.0,25.7321262359619,0.0,0.135508760809898,1.72996127605438,454.0,1.0,0.25,2.33481526374817,2.03685593605042,2.0,1.18237721920013,0.342639356851578,7.54091262817383,7.18844223022461,3.16421484947205,0.714371144771576,-0.128971055150032,6.76525354385376,4.14788961410522,733.832153320312,0.0,1.0,0.336849838495255,-0.0384424291551113,4.47721195220947,816.767700195312,0.178174614906311,3.0,-0.0667934566736221,3.78550004959106,0.335278689861298,1.24845516681671,0.0,1.0,0.0453846454620361,2.85757112503052,6.0,1059.64514160156,0.444444447755814,1036.65515136719,1.7507758140564,0.0,0.0,74.0,1.23978161811829,878.486267089844,1.0,0.826525628566742,0.0259728021919727,0.20412415266037,2.0,0.650697648525238,0.0,0.0,0.111111111938953,0.622369885444641,0.800000011920929,208.0,0.0,2.00593781471252,0.0,2.40685200691223,0.0240562614053488,2.05947661399841,0.0
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.743748545646667,0.0,0.0320644564926624,17.0526313781738,36.3344345092773,1.05117642879486,9.83364868164062,1.0,24.0662136077881,1.15451741218567,1.0,12.329610824585,4.0,29.0068683624268,1102.05004882812,7.41583490371704,28.8810997009277,1.0,0.0,4.0,6.81656789779663,0.0833333358168602,5.03468084335327,14.0875759124756,40.5400009155273,0.0,0.0,30.6373195648193,0.0,0.107038088142872,3.20450973510742,846.0,1.0,0.0,15.6577882766724,1.66449689865112,1.0,2.29928851127625,0.373131155967712,9.16823387145996,10.6466913223267,2.31749081611633,1.51010203361511,-0.168569728732109,7.44298601150513,2.72201633453369,1153.22277832031,2.0,7.0,0.877377927303314,-0.0904469639062881,5.2708568572998,1251.40393066406,0.436116397380829,2.0,0.125722497701645,4.12040996551514,0.36873984336853,0.945705771446228,1.0,0.0,-0.0274673625826836,3.07757043838501,5.0,1534.23889160156,0.5,1555.71618652344,2.05220913887024,0.0,3.0,84.0,1.27523279190063,1372.50964355469,0.0,0.825741112232208,0.0372678004205227,0.0833333358168602,0.0,0.5,0.0,0.0,0.0,0.0,1.0,343.0,0.0,0.0,0.0,0.685006737709045,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.269713371992111,0.0,0.0226804614067078,6.125,15.7127532958984,0.272154480218887,3.11111116409302,0.0,9.95173740386963,0.179808929562569,0.0,5.22775173187256,5.0,10.9517374038696,169.009994506836,3.06602072715759,10.9034748077393,0.0,0.0,1.0,1.79999995231628,0.102062076330185,1.88649046421051,5.81999111175537,0.0,0.0,0.0,6.90347480773926,0.0,0.0721687823534012,1.3057347536087,64.0,0.0,0.0,7.73231601715088,0.492799282073975,0.0,0.745271801948547,0.0492447726428509,3.9318516254425,3.96540641784668,0.594861328601837,0.425320863723755,-0.0244551729410887,2.91228413581848,0.492799282073975,405.990844726562,1.0,1.0,0.134448006749153,-0.00094050879124552,2.30209517478943,422.194244384766,0.0514344498515129,1.0,0.000690620683599263,1.59538793563843,0.117851130664349,0.20412415266037,1.0,0.0,7.97899265307933e-05,1.10517168045044,5.0,472.745483398438,0.400000005960464,342.472320556641,0.348461717367172,0.0,0.0,34.0,0.144337564706802,126.100547790527,0.0,0.591533064842224,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,60.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,1.256875872612,0.0,0.176788255572319,11.1111106872559,17.4399528503418,1.87188005447388,4.03292179107666,1.0,19.3294811248779,2.27084279060364,1.0,9.20382785797119,4.0,29.2432613372803,660.039978027344,5.15892505645752,30.1604080200195,0.0,0.078567422926426,1.0,1.67521369457245,0.376550942659378,4.01978397369385,11.2840929031372,52.0099983215332,0.25,0.0,24.855655670166,1.0,0.696713507175446,2.98564219474792,379.0,1.0,0.63245552778244,2.94168281555176,3.27664303779602,0.0,2.21493148803711,0.212462276220322,7.68154048919678,8.6147813796997,5.67562961578369,1.45376932621002,-0.167562410235405,7.23468542098999,8.51816654205322,1157.70361328125,0.0,0.0,0.82646131515503,0.0983444154262543,6.49244403839111,1407.697265625,0.454105347394943,3.0,-0.054496880620718,5.69810485839844,0.567162871360779,1.21379792690277,2.0,0.0,0.027548449113965,4.6434006690979,6.0,2111.23706054688,0.428571432828903,2054.01171875,3.21870398521423,0.0,0.0,90.0,2.16280579566956,1542.21044921875,0.0,0.801937937736511,0.138828083872795,0.447758078575134,2.0,0.0,0.0,0.577350258827209,0.25,0.0,0.75,193.0,0.5,1.69010984897614,0.0279508493840694,7.73231601715088,0.109435893595219,4.32634162902832,0.0
+InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,5.65123605728149,1.52262949943542,0.288151621818542,50.0065498352051,69.7335815429688,7.33929777145386,21.3266181945801,2.0,70.0029449462891,9.17217445373535,4.0,35.3467788696289,0.0,106.564834594727,11219.16015625,19.7898139953613,132.407928466797,5.0,0.0680413842201233,12.0,10.9301128387451,0.42017012834549,16.1167888641357,43.6701164245605,,0.25,0.0,139.094329833984,1.0,1.0168741941452,11.8547830581665,13890.0,8.0,1.12468266487122,7.36364269256592,13.6870145797729,3.0,7.91240072250366,1.57845425605774,27.730884552002,31.4953594207764,20.7300090789795,5.23556709289551,-0.67102986574173,26.2581615447998,32.1286849975586,4639.70068359375,0.0,4.0,3.19531607627869,-0.0665315091609955,23.0372104644775,5550.14892578125,1.83800458908081,6.0,-0.17443685233593,17.5672569274902,2.74674010276794,5.35378885269165,6.0,4.0,0.328104496002197,14.4076108932495,10.0,8151.9091796875,0.428571432828903,9528.9716796875,10.5255298614502,0.144337564706802,5.0,314.0,7.58908414840698,9738.9296875,1.0,0.828842580318451,0.608193039894104,1.97828781604767,10.0,3.25471925735474,0.333333343267441,0.0,4.86904907226562,4.34366083145142,0.75,1949.0,0.0,11.3853521347046,0.0255155190825462,0.0,0.15311436355114,31.4605026245117,6.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.437030732631683,0.0,0.0,6.0,22.9744453430176,0.0,2.22222232818604,0.0,9.56765842437744,0.0,1.0,4.200599193573,0.0,19.0548820495605,19.0400009155273,2.0257134437561,15.7279424667358,1.0,0.0,1.0,3.0,0.0,1.73519885540009,5.154700756073,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.560031235218048,29.0,1.0,0.0,0.0,1.33333337306976,1.0,0.0,0.332954734563828,2.64273452758789,0.0,0.0,0.0,-0.10978115350008,2.48803377151489,0.0,210.162460327148,2.0,0.0,0.0,-0.157440677285194,1.33333337306976,200.022796630859,0.0,0.0,0.100744463503361,0.0,0.423858374357224,0.666666686534882,0.0,0.0,0.0,0.0,0.0,194.496383666992,0.333333343267441,98.8671493530273,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.640151858329773,0.067763090133667,0.333333343267441,0.0,0.5,0.0,0.0,0.0,0.0,0.5,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,1.29484522342682,0.0,0.116352938115597,13.4320983886719,33.1454849243164,1.36088800430298,5.76000022888184,0.0,22.2358455657959,1.53873026371002,0.0,10.593695640564,6.0,33.4716911315918,628.039978027344,5.89441823959351,37.3562355041504,0.0,0.0,0.0,3.48444437980652,0.136082768440247,4.70290756225586,12.4138488769531,52.0400009155273,0.0,2.0,24.1393203735352,0.0,0.368390560150146,3.19262623786926,552.0,0.0,0.0,7.25204372406006,2.9750542640686,0.0,2.00318169593811,0.0922558382153511,8.05855083465576,15.8385400772095,3.38035488128662,1.32037937641144,-0.0219810679554939,7.5029935836792,4.61595249176025,1203.39184570312,2.0,1.0,0.750921726226807,-0.0463068820536137,6.08022594451904,1366.18395996094,0.380648612976074,6.0,0.0321035832166672,4.21766519546509,0.729695737361908,1.35105729103088,2.0,0.0,-0.00403363490477204,3.41826200485229,10.0,1817.27648925781,0.5,1670.65222167969,2.09337735176086,0.0,1.0,86.0,1.29687428474426,1161.79333496094,0.0,0.660817742347717,0.109108947217464,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,1.0,274.0,0.0,0.0,0.0,4.50854015350342,0.0481125228106976,0.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,4.0,4.71997594833374,0.0,1.33333337306976,1.0,3.69235849380493,0.0,0.0,3.02456378936768,0.0,3.33237051963806,109.019996643066,1.15262603759766,0.0,0.0,0.0,0.0,,0.0,0.963611364364624,3.5773503780365,29.2600002288818,0.0,1.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0596734099090099,1.73205077648163,0.0,0.0,0.0,-0.0337235257029533,1.73205077648163,0.0,103.269302368164,0.0,0.0,0.0,0.0038868214469403,0.0,84.2656784057617,0.0,0.0,0.0,0.0,0.258198887109756,0.577350258827209,0.0,0.0,0.0,0.0,0.0,68.8070449829102,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.944438815116882,0.0,0.0,2.0,0.0,0.0,0.0,0.5,0.0,1.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,0.0,0.0,10.0,10.7199764251709,0.0,9.0,0.0,9.6923589706421,0.0,0.0,7.24264049530029,0.0,8.66474056243896,751.02001953125,4.37132024765015,7.66474103927612,0.0,0.0,4.0,9.14285755157471,0.0,2.56066012382507,7.65685415267944,24.0599994659424,1.0,0.0,6.66474103927612,2.0,0.0,1.43566012382507,165.0,0.0,0.0,5.29643678665161,0.0,0.0,0.70710676908493,0.0592663437128067,4.91421365737915,0.0,0.0,0.364276707172394,-0.00691558886319399,3.12132024765015,0.0,420.019256591797,0.0,6.0,0.213388353586197,-0.0337733179330826,1.95710682868958,392.238128662109,0.119638346135616,0.0,0.00616881065070629,1.20710682868958,0.0,0.0,0.0,0.0,0.00406665913760662,0.728553414344788,0.0,350.513763427734,0.444444447755814,302.890960693359,0.426776707172394,0.0,4.0,34.0,0.239276692271233,253.846069335938,0.0,0.666619539260864,0.0,0.0,2.0,0.0,0.0,0.0,0.111111111938953,0.0,0.800000011920929,122.0,0.0,3.37623620033264,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.496011286973953,0.0,0.0459639020264149,9.55102062225342,13.3599882125854,0.580187559127808,4.48148155212402,0.0,14.1661853790283,0.61141961812973,0.0,7.27350282669067,9.0,18.3323707580566,469.010009765625,4.2707257270813,16.3323707580566,0.0,0.0,0.0,2.47933888435364,0.185395404696465,2.98803377151489,9.09601211547852,26.0200004577637,0.0,1.0,11.1661853790283,0.0,0.190371423959732,2.01780605316162,252.0,0.0,0.0,12.7816572189331,1.35105729103088,0.0,1.30617260932922,0.0153829231858253,6.36017322540283,11.7084808349609,1.84945595264435,0.884900152683258,-0.00502963876351714,5.41804218292236,2.38298654556274,784.761596679688,0.0,0.0,0.386894524097443,-0.00247413129545748,4.37700986862183,881.181762695312,0.202374130487442,3.0,-0.00018102556350641,3.36283898353577,0.262891709804535,0.622008442878723,2.0,0.0,-6.58309363643639e-06,2.78210639953613,10.0,1130.16564941406,0.5,993.270812988281,1.50921308994293,0.0,0.0,64.0,0.93403172492981,656.499389648438,0.0,0.870211005210876,0.0277777779847383,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,1.0,168.0,0.0,0.0,0.0,1.31037068367004,0.0598527938127518,0.0,0.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.595170080661774,0.0,0.0,5.0,28.1382598876953,0.0,2.25,0.0,9.85521221160889,0.0,0.0,4.68613719940186,0.0,17.5679664611816,29.0300006866455,2.51933932304382,17.4255065917969,0.0,0.0,2.0,4.0,0.0,2.13103771209717,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,1.04978132247925,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.152642473578453,2.27005553245544,1.0,0.0,0.0,-0.0496864542365074,1.80209517478943,0.0,242.588073730469,3.0,1.0,0.0,-0.0685682073235512,0.81649661064148,218.266159057617,0.0,0.0,0.0419334247708321,0.0,0.524890661239624,0.40824830532074,0.0,0.0,0.0,0.0,0.0,180.682388305664,0.333333343267441,68.0624389648438,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.375256448984146,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.182246178388596,0.0,0.0,7.11111116409302,10.4944448471069,0.207735031843185,3.92000007629395,1.0,10.2458248138428,0.182246178388596,0.0,5.54531621932983,0.0,11.218207359314,369.029998779297,3.51502966880798,12.3289251327515,0.0,0.0,2.0,2.38016533851624,0.0,2.44952630996704,6.52709770202637,32.6699981689453,0.0,0.0,4.99655437469482,0.0,0.0,1.69792556762695,88.0,0.0,1.0,8.25481796264648,0.492799282073975,1.0,1.13564145565033,0.058386106044054,4.43185186386108,0.0,0.594861328601837,0.757076680660248,-0.0322696194052696,3.26583743095398,0.492799282073975,392.864410400391,0.0,6.0,0.502847373485565,0.029028968885541,2.55209517478943,410.619842529297,0.0788675099611282,0.0,-0.0205108150839806,1.77216470241547,0.100000001490116,0.20412415266037,0.0,0.0,-0.00502320751547813,1.23017168045044,0.0,453.736053466797,0.400000005960464,475.236450195312,0.85364317893982,0.0,4.0,38.0,0.246399641036987,118.212493896484,1.0,0.453041195869446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.721770942211151,0.0,0.0375895611941814,20.0454540252686,24.6833953857422,0.714346528053284,11.5226335525513,0.0,23.660737991333,0.695985853672028,1.0,13.7495250701904,3.0,29.5462970733643,1939.0400390625,7.77417659759521,29.2655773162842,2.0,0.0,3.0,9.03686046600342,0.0680413842201233,5.65660810470581,16.3720321655273,62.0499992370605,0.0,0.0,24.4911079406738,0.0,0.164266422390938,3.23043608665466,1411.0,1.0,0.0,11.5481672286987,2.15085911750793,0.0,1.99568200111389,0.370870351791382,10.5240755081177,12.0373210906982,2.55666494369507,1.28453171253204,-0.201298296451569,8.89262199401855,3.05545926094055,1179.01049804688,0.0,5.0,0.685038149356842,-0.0132272681221366,6.29156684875488,1254.95373535156,0.386277556419373,3.0,0.0804787576198578,4.4073281288147,0.645370423793793,1.30341649055481,1.0,1.0,-0.0860458984971046,3.31545758247375,7.0,1489.21276855469,0.466666668653488,1400.05920410156,2.02451276779175,0.0,4.0,98.0,1.27782678604126,1169.48181152344,1.0,0.855553448200226,0.0152145158499479,0.117851130664349,3.0,0.125,0.0,0.0,0.391486763954163,0.436435788869858,0.875,515.0,0.0,4.56919622421265,0.0,2.10347986221313,0.0240562614053488,2.45879077911377,2.0
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,1.37668943405151,0.0,0.0641289129853249,15.3900003433228,19.7199764251709,1.26497995853424,7.13580226898193,2.0,20.9971122741699,1.19495368003845,0.0,12.2203359603882,8.0,27.6647415161133,1422.02001953125,6.58590936660767,26.6647415161133,0.0,0.0,0.0,4.5,0.16666667163372,5.29852533340454,13.8280630111694,6.48000001907349,0.0,0.0,20.3323707580566,0.0,0.214076176285744,3.31372451782227,816.0,0.0,0.0,11.8767204284668,2.89393281936646,0.0,2.0595850944519,0.166427701711655,9.05855083465576,14.3116302490234,3.25243210792542,1.34905076026917,-0.112346433103085,8.28534698486328,3.60032296180725,1239.6875,0.0,1.0,0.846605122089386,0.0193568989634514,6.33510780334473,1389.14331054688,0.462066680192947,4.0,0.0122478641569614,4.65260648727417,0.831987082958221,1.40824830532074,2.0,0.0,0.00971546303480864,3.58629703521729,10.0,1820.95654296875,0.5,1712.71203613281,2.48700189590454,0.0,1.0,94.0,1.60180592536926,1298.74731445312,0.0,0.635734438896179,0.149071201682091,0.333333343267441,4.0,0.0,0.100000001490116,0.0,0.908560276031494,0.0,1.0,364.0,0.0,6.56572437286377,0.0,1.53261888027191,0.0555555559694767,3.11060929298401,0.0
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,4.7367959022522,0.0,0.275738030672073,47.478458404541,97.0624465942383,5.80765914916992,17.8752002716064,0.0,103.401390075684,7.16057634353638,0.0,30.2115345001221,10.0,131.952713012695,4263.259765625,18.6347312927246,144.746276855469,6.0,0.0,0.0,10.52734375,0.33791571855545,15.2974863052368,42.8607139587402,426.420013427734,1.29482793807983,2.0,158.181365966797,2.0,0.937020421028137,10.2356443405151,17325.0,6.0,0.0,9.36526298522949,14.4179229736328,10.0,7.05727195739746,1.35550630092621,26.7500953674316,37.7282447814941,21.3481788635254,5.0102219581604,-0.485535621643066,28.9362106323242,32.1558609008789,5111.92529296875,0.0,0.0,3.15249872207642,-0.0484974086284637,21.4594135284424,6165.72900390625,2.10343360900879,14.0,-0.193183839321136,17.9481086730957,2.83245873451233,8.81057643890381,6.0,0.0,-0.0436845421791077,15.1876564025879,26.0,9326.4580078125,0.481481492519379,10151.154296875,10.9210119247437,1.15470051765442,0.0,326.0,9.35339832305908,9572.197265625,2.0,0.955862402915955,0.539522230625153,2.54207372665405,0.0,10.797119140625,0.0,0.868474066257477,0.0,0.0,0.928571403026581,2634.0,0.0,0.0,0.0,0.0,0.125863581895828,0.0,2.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,5.0,20.4255065917969,0.0,4.0,0.0,7.90347480773926,0.0,1.0,4.12959432601929,0.0,6.90347480773926,44.0200004577637,2.19801902770996,5.90347480773926,0.0,0.0,1.0,4.0,0.0,1.0765768289566,4.12132024765015,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.534522473812103,20.0,0.0,0.0,2.38110160827637,0.0,0.0,0.303045749664307,0.0772592276334763,2.41421365737915,0.0,0.0,0.0,-0.0332078598439693,1.35355341434479,0.0,206.063125610352,2.0,1.0,0.0,0.0113530382514,0.70710676908493,174.897933959961,0.0,0.0,-0.0365978591144085,0.353553384542465,0.0,0.0,0.0,0.0,0.0198230687528849,0.0,1.0,125.042137145996,0.5,74.689338684082,0.0,0.0,0.0,14.0,0.0,28.1061096191406,0.0,0.922166585922241,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,1.54629719257355,0.0,0.0,6.0,36.8510131835938,0.584445416927338,1.63265311717987,0.0,12.8069496154785,0.0,0.0,5.74268054962158,0.0,37.9452095031738,19.0400009155273,2.85617733001709,26.1382598876953,0.0,0.0,2.0,5.33333349227905,0.0,3.53213882446289,5.207106590271,0.0,0.0,0.0,0.0,0.0,0.0,1.36370599269867,28.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.190266981720924,2.56066012382507,0.0,0.353553384542465,0.0,-0.0728515684604645,2.91421365737915,0.0,378.140472412109,4.0,1.0,0.0,-0.0749565586447716,1.06066012382507,374.143127441406,0.0,0.0,0.0526746362447739,0.0,2.09263730049133,1.56066012382507,0.0,0.0,0.0,0.0,0.0,400.327880859375,0.333333343267441,128.86604309082,0.0,0.353553384542465,0.0,24.0,0.0,0.0,0.0,0.600801587104797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.543943524360657,0.0,0.0581285208463669,19.0476188659668,28.4405288696289,0.640296638011932,9.20918369293213,1.0,24.9331035614014,0.551119387149811,2.0,11.4252815246582,0.0,38.0726661682129,1180.09997558594,6.50804281234741,25.7217102050781,1.0,0.117851130664349,4.0,9.58579921722412,0.16666667163372,4.6284875869751,15.8804693222046,107.589996337891,1.19055080413818,0.0,25.2930908203125,2.0,0.165963649749756,2.70034766197205,1197.0,3.0,1.21644043922424,6.35985279083252,2.19603204727173,0.0,1.7373263835907,0.617892742156982,9.75983905792236,5.5662636756897,2.64943552017212,1.01635885238647,-0.349193751811981,9.66361618041992,3.03774213790894,964.361877441406,0.0,7.0,0.560745537281036,0.0281930826604366,5.41651582717896,1051.25830078125,0.362473607063293,0.0,0.115501619875431,4.00667381286621,0.504339337348938,2.66583180427551,0.0,0.0,-0.260361552238464,2.9625608921051,0.0,1306.33959960938,0.5,1065.79455566406,1.67722547054291,0.353553384542465,4.0,98.0,1.36354494094849,1032.16345214844,1.0,0.540166974067688,0.0,0.0,0.0,0.0,0.0,1.27060055732727,0.0,0.0,1.0,444.0,0.365148365497589,0.0,0.0559016987681389,0.598408460617065,0.0645284727215767,0.0,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.303561210632324,0.0,0.0438152849674225,6.125,8.35998821258545,0.239411175251007,2.51999998092651,,8.16618537902832,0.286372244358063,0.0,4.88675117492676,4.0,10.3323707580566,233.009994506836,2.61004233360291,7.33237028121948,,0.0,1.0,1.79999995231628,0.0833333358168602,1.91068363189697,5.98312759399414,26.0200004577637,0.0,1.0,2.16618514060974,,0.16666667163372,1.07735025882721,62.0,0.0,0.0,3.30192732810974,0.81649661064148,,0.566452920436859,0.0168173983693123,3.78769373893738,5.65685415267944,0.760079681873322,0.414672315120697,-0.00572856608778238,3.3650438785553,1.13807117938995,381.779815673828,,0.0,0.087630569934845,-0.0038037549238652,2.30453038215637,402.901947021484,0.0,2.0,-0.000120649856398813,1.4267463684082,0.262891709804535,0.577350258827209,1.0,,0.00435938173905015,1.30473780632019,5.0,478.589752197266,0.400000005960464,320.166900634766,0.333333343267441,0.0,0.0,36.0,0.0,85.6713714599609,,0.536174178123474,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,58.0,0.0,1.63299322128296,0.0,0.333333343267441,0.0277777779847383,1.0,0.0
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0263523142784834,0.0,0.0,6.0,7.90892601013184,0.0186339002102613,3.20000004768372,0.0,6.16246128082275,0.0,2.0,3.13991904258728,0.0,7.21349287033081,70.0299987792969,1.3216814994812,3.49827718734741,1.0,0.0,0.0,5.33333349227905,0.0,0.589670360088348,4.99156379699707,53.310001373291,0.0,0.0,2.49827718734741,0.0,0.0,0.194963529706001,32.0,1.0,0.0,0.0,0.288675129413605,0.0,0.0789344683289528,0.231235846877098,2.77005553245544,0.5,0.288675129413605,0.0,-0.199081853032112,2.18252205848694,0.0,143.075759887695,0.0,0.0,0.0,0.109469585120678,0.866025388240814,128.020935058594,0.0,0.0,-0.0193323809653521,0.577350258827209,0.0456435456871986,0.40824830532074,0.0,1.0,-0.00667327595874667,0.0,0.0,116.228851318359,0.5,68.804931640625,0.0,0.0,0.0,20.0,0.0,37.8926086425781,0.0,0.881711483001709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,1.0,31.0,0.0,1.0,0.0,0.0,0.0,0.333333343267441,1.0
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.91360330581665,0.0,0.0881382301449776,14.4099721908569,36.1089019775391,1.06673061847687,6.43787002563477,0.0,24.8407764434814,1.11805987358093,0.0,10.4811973571777,7.0,36.9063415527344,370.059997558594,5.69029808044434,38.7280426025391,0.0,0.0,0.0,3.99583768844604,0.151374712586403,4.27145290374756,13.1209554672241,43.3699989318848,0.0,0.0,34.7267036437988,0.0,0.291233360767365,2.69974112510681,667.0,0.0,0.0,6.39426708221436,2.78576731681824,2.0,1.76791286468506,0.232480511069298,8.55855083465576,13.0106897354126,3.45401000976562,1.06872153282166,-0.0574504658579826,7.91611242294312,4.3356409072876,1047.96740722656,2.0,0.0,0.533206284046173,-0.0544153526425362,6.07945203781128,1191.30029296875,0.22688926756382,5.0,0.0108154136687517,4.59700202941895,0.591416001319885,1.39516818523407,0.0,1.0,-0.0737953186035156,3.56158638000488,12.0,1572.40515136719,0.454545468091965,1460.42578125,2.30855226516724,0.0,0.0,90.0,1.36995851993561,1075.4404296875,0.0,0.965000927448273,0.0509984381496906,0.284517794847488,0.0,0.5,0.0,0.0,0.0,0.333333343267441,0.833333313465118,316.0,0.0,0.0,0.0,3.08133912086487,0.0518340393900871,0.0,0.0
+InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,1.17085099220276,0.0,0.118465080857277,13.9591836929321,21.5199165344238,1.62696886062622,5.78000020980835,0.0,22.8280372619629,1.97110533714294,1.0,10.2735023498535,5.0,33.8217811584473,1102.06994628906,6.18140935897827,35.1265335083008,0.0,0.0,2.0,2.88000011444092,0.213173180818558,4.7612886428833,13.4054126739502,121.839996337891,2.18224716186523,1.0,31.1541519165039,4.0,0.40759339928627,3.44855713844299,670.0,2.0,0.0,6.08364343643188,3.07395315170288,0.0,2.51151442527771,0.331382423639297,9.14786720275879,8.4934778213501,5.23067235946655,1.75686252117157,-0.218105524778366,8.48842716217041,7.55215978622437,1365.42236328125,0.0,0.0,0.997799277305603,0.0462476462125778,7.0207691192627,1621.07409667969,0.55283260345459,1.0,-0.00252450932748616,6.17600011825562,0.578846037387848,1.36557853221893,1.0,0.0,0.0320469290018082,4.92845678329468,5.0,2306.42822265625,0.5,2340.3525390625,3.52726078033447,0.0,2.0,102.0,2.1840455532074,1886.13647460938,0.0,0.8958380818367,0.093932494521141,0.328532844781876,0.0,0.0,0.0,3.76302933692932,0.0,0.0,1.0,307.0,0.0,0.0,0.0,8.66150188446045,0.0801875367760658,0.0,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,3.0,18.4255065917969,0.0,2.0,0.0,5.90347480773926,0.0,0.0,2.97489356994629,0.0,8.71275329589844,10.0200004577637,1.60356748104095,0.0,0.0,0.0,0.0,0.0,0.0,0.909137308597565,2.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,1.41421353816986,0.0,0.0,0.0,-0.0697282329201698,0.70710676908493,0.0,91.8749542236328,2.0,1.0,0.0,0.0174320582300425,0.0,64.7898406982422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.6561908721924,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.61237245798111,3.36358571052551,0.0,6.0,6.77446889877319,0.20412415266037,1.63265311717987,0.0,5.66418409347534,0.0,0.0,4.90824842453003,0.0,7.99627590179443,259.010009765625,2.11237239837646,3.0,0.0,0.0,3.0,5.33333349227905,0.0,2.31649661064148,5.207106590271,9.22999954223633,0.0,0.0,0.0,0.0,0.0,0.61237245798111,28.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.168171614408493,2.56066012382507,0.0,0.353553384542465,0.0,-0.0867317318916321,2.91421365737915,0.0,208.438781738281,0.0,0.0,0.0,-0.0128095149993896,1.06066012382507,198.32487487793,0.0,0.0,0.0154554387554526,0.0,1.11237239837646,1.56066012382507,0.0,1.0,0.0,0.0,0.0,230.946090698242,0.333333343267441,79.263427734375,0.0,0.353553384542465,0.0,24.0,0.0,0.0,0.0,0.607770144939423,0.0,0.0,4.0,0.0,0.0,0.0,2.44948983192444,0.0,0.5,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,8.0,9.54893779754639,0.0,7.0,0.0,7.99627590179443,0.0,0.0,5.39099597930908,0.0,6.99627590179443,385.019989013672,3.10068488121033,6.10656118392944,1.0,0.0,4.0,7.19999980926514,0.0,1.68953263759613,6.24264049530029,29.4599990844727,0.0,0.0,4.66418409347534,0.0,0.0,0.877853214740753,84.0,0.0,0.0,4.50879764556885,0.0,0.0,0.413011431694031,0.269802421331406,3.91421365737915,0.0,0.0,0.219874396920204,-0.116315901279449,2.41421365737915,0.0,251.499176025391,0.0,5.0,0.104443646967411,-0.0998470187187195,1.45710682868958,229.997955322266,0.0322748608887196,0.0,0.111926056444645,0.853553414344788,0.0,0.0,0.0,1.0,-0.023603105917573,0.478553384542465,0.0,196.198394775391,0.428571432828903,158.408325195312,0.25,0.0,2.0,26.0,0.125,121.230690002441,0.0,0.956603944301605,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.75,74.0,0.0,1.76976454257965,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.113807119429111,0.0,0.0,11.0,12.4944448471069,0.0743570029735565,8.10000038146973,1.0,11.1906356811523,0.0525783412158489,1.0,7.28580331802368,0.0,11.218207359314,566.030029296875,4.0146689414978,10.2179288864136,0.0,0.0,1.0,7.90123462677002,0.0,2.47290444374084,8.52709770202637,32.6699981689453,0.0,0.0,7.66446256637573,0.0,0.0,1.35311305522919,206.0,0.0,1.0,6.10058832168579,0.492799282073975,1.0,0.699366331100464,0.242558270692825,5.30806064605713,0.0,0.348461717367172,0.360025495290756,-0.122599929571152,3.71630859375,0.246399641036987,440.103668212891,0.0,4.0,0.171420574188232,-0.0325556173920631,2.49740028381348,425.020660400391,0.0840241983532906,0.0,0.0491257160902023,1.30047678947449,0.115470051765442,0.288675129413605,0.0,0.0,-0.00329730822704732,0.794575989246368,0.0,413.209442138672,0.444444447755814,355.222473144531,0.473461717367172,0.0,4.0,40.0,0.267537385225296,286.608489990234,1.0,0.92537635564804,0.0,0.0,2.0,0.0,0.0,0.0,0.125,0.0,0.800000011920929,137.0,0.0,3.32753610610962,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.945359408855438,0.0,0.0714758932590485,14.4099721908569,20.268913269043,1.10783922672272,6.43787002563477,0.0,20.660737991333,1.17347240447998,0.0,10.4352989196777,6.0,27.9931087493896,919.039978027344,5.52816295623779,31.100040435791,0.0,0.0,0.0,3.32179927825928,0.136082768440247,3.91345882415771,13.1209554672241,70.5,0.0,2.0,23.9931087493896,0.0,0.310875236988068,2.800288438797,613.0,0.0,0.0,5.46963167190552,2.99437594413757,0.0,1.78141415119171,0.340085357427597,8.65139675140381,15.0080585479736,4.12112474441528,1.17809188365936,-0.178155511617661,7.43748807907104,5.2467827796936,1113.48059082031,0.0,0.0,0.634576857089996,-0.0531510189175606,6.52149343490601,1281.28930664062,0.333140581846237,6.0,0.0924159958958626,4.89777135848999,0.451184451580048,1.13807117938995,2.0,2.0,-0.0247300174087286,3.8245849609375,10.0,1750.05871582031,0.444444447755814,1759.42346191406,2.57619261741638,0.0,0.0,90.0,1.61506271362305,1331.70654296875,0.0,0.787654519081116,0.0670614913105965,0.319035589694977,2.0,0.0,0.0,0.0,0.111111111938953,0.0,0.800000011920929,264.0,0.0,2.41317749023438,0.0,5.26933193206787,0.0481125228106976,2.7623987197876,0.0
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,1.14936113357544,0.0,0.315344512462616,9.2421875,15.4399518966675,1.88137233257294,3.53875231742859,1.0,17.3294811248779,2.49494576454163,1.0,8.42190551757812,0.0,25.5756320953369,974.039978027344,5.70203447341919,23.1880264282227,0.0,0.078567422926426,3.0,1.546875,0.37359693646431,4.62896919250488,9.54360580444336,53.7000007629395,0.333333343267441,0.0,16.3570995330811,2.0,0.648104131221771,3.7165515422821,272.0,1.0,1.0,5.41658639907837,2.1363730430603,0.0,3.01035833358765,0.229221642017365,6.84333658218384,8.9062271118164,3.67258810997009,2.3822820186615,-0.166599407792091,6.28625202178955,5.36710071563721,984.851196289062,0.0,6.0,1.39094066619873,0.0858691334724426,5.43360376358032,1181.72888183594,0.935019969940186,0.0,-0.0481136068701744,4.78612565994263,0.47747141122818,0.894173979759216,0.0,0.0,0.00713324500247836,4.15251350402832,0.0,1709.78369140625,0.428571432828903,1499.60827636719,2.7225456237793,0.0,6.0,78.0,1.9376163482666,1006.52691650391,0.0,0.675110638141632,0.0940491408109665,0.191638320684433,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.75,166.0,0.25,0.0,0.0430331490933895,2.80396580696106,0.219020053744316,0.0,0.0
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,2.3341372013092,0.0,0.278502225875854,12.4567470550537,47.1749382019043,3.6075336933136,4.34911251068115,1.0,27.6350154876709,4.68471479415894,2.0,11.1137495040894,0.0,75.3890151977539,385.070007324219,6.59340715408325,42.1041107177734,0.0,0.0641500279307365,0.0,2.48828125,0.347716152667999,7.77732419967651,11.9222850799561,62.6800003051758,0.0,0.0,39.1493873596191,0.0,0.615596115589142,4.03246784210205,405.0,2.0,0.0,3.96540641784668,3.06982517242432,2.0,3.24216198921204,0.43500217795372,7.39966535568237,6.87156677246094,5.29395484924316,2.48183035850525,-0.228622242808342,7.7590389251709,8.15641498565674,1417.59130859375,3.0,2.0,1.46552443504333,0.0984530672430992,5.42431783676147,1673.32006835938,0.995282053947449,0.0,-0.0228299684822559,4.68657207489014,3.56898164749146,2.35380864143372,0.0,0.0,-0.199142158031464,3.92355966567993,2.0,2364.078125,0.428571432828903,2060.90991210938,2.06961703300476,0.353553384542465,2.0,86.0,1.42892241477966,1696.76635742188,0.0,0.860360383987427,0.149249538779259,0.36982524394989,0.0,0.25,0.0,0.0,0.0,0.0,0.75,183.0,0.0,0.0,0.0372678004205227,4.24264049530029,0.184332758188248,0.0,2.0
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.806065320968628,0.0,0.111772589385509,16.3718814849854,34.8117256164551,0.953585743904114,6.40582704544067,0.0,29.0190601348877,0.902746856212616,1.0,10.1042881011963,3.0,48.0468826293945,245.110000610352,5.70082187652588,39.6226654052734,1.0,0.235702261328697,3.0,4.25,0.287457466125488,4.18003606796265,14.9138488769531,132.679992675781,0.5,0.0,36.2425765991211,0.0,0.464041620492935,2.70586347579956,894.0,1.0,0.338061690330505,1.31037068367004,4.50703191757202,2.0,1.82236266136169,0.809455096721649,9.26987552642822,5.87101554870605,4.44344043731689,1.01451373100281,-0.431308269500732,9.51916122436523,5.24973821640015,990.612731933594,0.0,0.0,0.604545474052429,-0.133136212825775,6.87029600143433,1159.65246582031,0.34177154302597,4.0,0.298081129789352,4.6957893371582,0.520062506198883,2.60760712623596,0.0,0.0,-0.279452115297318,3.31979608535767,0.0,1606.17761230469,0.454545468091965,1282.30590820312,2.4961793422699,0.288675129413605,4.0,104.0,1.60859644412994,1200.443359375,1.0,,0.0454271920025349,0.86237245798111,0.0,0.512992799282074,0.0,0.0,0.0,0.75394743680954,0.833333313465118,353.0,0.0,0.0,0.113077633082867,3.38654565811157,0.107108667492867,0.0,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,0.0,5.0,6.54893827438354,0.0,4.0,0.0,4.66418409347534,0.0,2.0,2.58751273155212,0.0,3.66418385505676,44.0200004577637,1.16056776046753,2.66418385505676,1.0,0.0,0.0,4.0,0.0,0.477604061365128,4.12132024765015,37.2999992370605,0.0,0.0,1.77446901798248,0.0,0.0,0.164633721113205,20.0,0.0,0.0,2.38110160827637,0.0,1.0,0.0351364202797413,0.203314870595932,2.41421365737915,0.0,0.0,0.0,-0.0672179237008095,1.35355341434479,0.0,104.984329223633,0.0,0.0,0.0,0.00201055174693465,0.70710676908493,89.8929061889648,0.0,0.0,-0.0898998230695724,0.353553384542465,0.0,0.0,0.0,0.0,0.0534497611224651,0.0,1.0,63.8594093322754,0.5,35.127815246582,0.0,0.0,0.0,14.0,0.0,12.6999979019165,0.0,0.699970722198486,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,9.48432064056396,0.0,2.54049110412598,11.7959184646606,64.2765197753906,16.9049129486084,2.86127543449402,0.0,32.7104225158691,28.0790271759033,0.0,13.4745693206787,0.0,74.0370788574219,535.059997558594,8.04552745819092,139.927490234375,0.0,0.279751896858215,0.0,0.855424344539642,0.970098853111267,8.9014196395874,13.0854215621948,0.0,0.0,0.0,113.313598632812,0.0,2.74808025360107,9.41585636138916,448.0,2.0,0.0,1.88988161087036,9.02845096588135,0.0,7.61427307128906,0.254131346940994,8.27572727203369,7.7707200050354,16.5834712982178,5.89081382751465,-0.00357348960824311,9.15251350402832,27.8911323547363,2413.42651367188,6.0,1.0,4.16053533554077,-0.103815689682961,9.63646221160889,3243.2490234375,2.56172347068787,0.0,-0.12751305103302,8.21460342407227,2.75688409805298,2.68646693229675,0.0,0.0,0.0828616917133331,6.56834268569946,4.0,5806.5712890625,0.333333343267441,5480.29931640625,4.79024696350098,0.291666656732559,2.0,120.0,3.16466569900513,3404.0166015625,0.0,0.617395460605621,2.70829272270203,2.41360354423523,0.0,0.0,0.0,0.0,0.0,0.0,0.5,198.0,0.0,0.0,0.230051502585411,7.38313722610474,0.845332324504852,0.0,2.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.53222930431366,0.0,0.0715930610895157,7.63888883590698,11.3599882125854,0.707068979740143,3.1640625,0.0,12.1661853790283,0.745857000350952,0.0,6.11880207061768,7.0,16.3323707580566,331.010009765625,3.61004233360291,15.498556137085,0.0,0.0,0.0,1.451247215271,0.151374712586403,2.56837558746338,7.68179845809937,26.0200004577637,0.0,1.0,9.49855613708496,0.0,0.27130451798439,1.82336151599884,140.0,0.0,0.0,8.73702907562256,1.44017744064331,0.0,1.25046277046204,0.0153520172461867,5.37700986862183,10.127366065979,2.34362530708313,0.805288374423981,-0.00508630461990833,4.61657905578613,3.03280854225159,668.252319335938,0.0,0.0,0.35018989443779,-0.00231681833975017,3.93315386772156,764.823364257812,0.171731531620026,1.0,-0.000261715904343873,3.25998306274414,0.238835453987122,0.538451671600342,2.0,0.0,-1.1134013220726e-05,2.51337766647339,8.0,1018.00805664062,0.400000005960464,893.240905761719,1.37143313884735,0.0,0.0,56.0,0.810480415821075,466.155212402344,0.0,0.836879849433899,0.0481125228106976,0.164266422390938,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,99.0,0.0,0.0,0.0,2.38110160827637,0.0518340393900871,0.0,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.172132596373558,0.0,0.0248451996594667,6.125,9.54893779754639,0.135756701231003,2.51999998092651,0.0,8.66418361663818,0.137870818376541,0.0,4.20382833480835,4.0,11.3283681869507,140.020004272461,2.2685809135437,8.32836818695068,2.0,0.0,0.0,1.79999995231628,0.0833333358168602,1.51639783382416,5.98312759399414,40.4599990844727,0.0,0.0,2.66418385505676,0.0,0.16666667163372,0.849709272384644,62.0,0.0,0.0,3.30192732810974,0.81649661064148,0.0,0.452632397413254,0.110546119511127,3.78769373893738,5.65685415267944,0.760079681873322,0.286066293716431,-0.0325078591704369,3.3650438785553,1.13807117938995,308.535888671875,0.0,0.0,0.0496903993189335,-0.00534715643152595,2.30453038215637,328.346710205078,0.0,2.0,-0.00383768999017775,1.4267463684082,0.149071201682091,0.577350258827209,0.0,0.0,-0.0499259009957314,1.30473780632019,6.0,387.7119140625,0.400000005960464,254.883850097656,0.333333343267441,0.0,0.0,36.0,0.0,62.6283111572266,0.0,0.637303650379181,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.666666686534882,58.0,0.0,0.0,0.0,0.333333343267441,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,1.39484524726868,0.0,0.164997741580009,13.6483936309814,22.268913269043,1.99653136730194,5.32525968551636,2.0,24.6889133453369,2.58968877792358,2.0,10.7439393997192,8.0,37.1005973815918,845.039978027344,6.54972457885742,42.4289665222168,0.0,0.0,2.0,2.20320010185242,0.25738850235939,5.03989744186401,13.6898698806763,40.6199989318848,0.0,0.0,36.6504020690918,0.0,0.549626410007477,3.89605355262756,716.0,2.0,0.0,11.9822311401367,3.78775095939636,2.0,2.86801719665527,0.355355232954025,9.75401973724365,18.7522296905518,6.66115188598633,2.11573004722595,-0.201447501778603,8.93412971496582,10.4796323776245,1461.90258789062,0.0,2.0,1.2546558380127,0.00305889965966344,8.33690071105957,1789.49853515625,0.810561120510101,4.0,0.148666232824326,7.33525800704956,0.58117014169693,1.26256453990936,4.0,0.0,-0.178984403610229,6.37495088577271,8.0,2663.41528320312,0.444444447755814,2828.48803710938,4.51003742218018,0.0,0.0,114.0,3.4800341129303,2224.81469726562,0.0,0.766044318675995,0.139145389199257,0.505908012390137,0.0,0.200000002980232,1.0,0.0,0.0,0.0,0.800000011920929,324.0,0.0,0.0,0.0,6.12046384811401,0.0909108966588974,0.0,0.0
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,2.86808753013611,0.0,0.0,50.0,61.9770240783691,3.33178734779358,27.5625,0.0,54.8117485046387,3.65672850608826,6.0,29.6468296051025,0.0,76.2852096557617,9214.16015625,17.3447036743164,78.1247863769531,7.0,0.0,4.0,24.1229667663574,0.0,13.6074419021606,38.5513114929199,288.510009765625,0.0,1.0,91.8885192871094,0.0,0.0,8.61160182952881,11054.0,6.0,0.0,14.2584552764893,6.76315259933472,6.0,5.67879629135132,1.58742237091064,23.26194190979,35.7020988464355,8.44970035552979,3.60171437263489,-0.684777438640594,21.4922695159912,12.2703666687012,2751.74194335938,0.0,14.0,2.13798570632935,0.217532187700272,13.6391639709473,3028.30224609375,1.36850333213806,0.0,0.176066890358925,10.2030916213989,1.8962630033493,4.36735963821411,0.0,2.0,-1.26083564758301,7.80283355712891,0.0,3817.12817382812,0.476190477609634,4121.736328125,4.33341693878174,0.0,20.0,226.0,2.8762583732605,4517.76220703125,0.0,0.97083479166031,0.191798701882362,0.733301997184753,4.0,7.8836121559143,0.0,0.0,0.60151731967926,3.92770051956177,0.90909093618393,1620.0,0.0,7.78535652160645,0.0,18.2536315917969,0.0,8.43891620635986,0.0
+InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.303659737110138,0.0,0.0124225998297334,11.0769233703613,15.6289024353027,0.273624956607819,5.671875,0.0,14.6889133453369,0.229683205485344,4.0,7.05928993225098,4.0,18.7682266235352,328.049987792969,3.63535928726196,16.6020431518555,1.0,0.0,1.0,4.15224933624268,0.102062076330185,2.33583331108093,9.6817979812622,74.5800018310547,0.965489387512207,0.0,13.159294128418,1.0,0.0589255653321743,1.26175963878632,274.0,2.0,0.0,3.30192732810974,1.30889523029327,1.0,0.699512898921967,0.332107037305832,6.19837713241577,4.49915361404419,1.46999847888947,0.40282267332077,-0.150284215807915,5.34657096862793,1.86094164848328,567.8330078125,0.0,0.0,0.14593917131424,-0.0339791215956211,3.65392661094666,609.700012207031,0.0674886777997017,1.0,0.119460359215736,2.53512978553772,0.234364375472069,0.810617208480835,1.0,0.0,-0.20066311955452,2.00994086265564,2.0,730.507019042969,0.5,630.098449707031,0.888610601425171,0.0,0.0,58.0,0.545009255409241,460.453002929688,1.0,0.549196600914001,0.0170103460550308,0.117851130664349,1.0,0.200000002980232,0.0,0.0,0.0,0.0,1.0,159.0,0.0,0.617213428020477,0.0,1.31037068367004,0.0248451996594667,1.10520946979523,0.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.251847326755524,0.0,0.0,10.0,18.036678314209,0.199702873826027,5.76000022888184,0.0,13.169939994812,0.206968367099762,1.0,6.85622787475586,0.0,15.1105937957764,394.040008544922,4.39714527130127,12.6070861816406,1.0,0.0,3.0,5.53086423873901,0.0,3.32417607307434,7.98312759399414,88.620002746582,0.0,1.0,10.4474334716797,0.0,0.0,2.02714014053345,143.0,1.0,0.0,1.65096366405487,1.20710682868958,1.0,1.18738877773285,0.267620921134949,4.680739402771,2.40685200691223,0.617851138114929,0.670563280582428,-0.100243918597698,3.71708273887634,0.603553414344788,506.337524414062,0.0,3.0,0.376270294189453,-0.0597582273185253,2.40109062194824,495.255218505859,0.106932736933231,0.0,0.0223692487925291,1.0496461391449,0.170555755496025,0.569035589694977,0.0,0.0,-0.0409503616392612,0.607710719108582,0.0,499.298583984375,0.428571432828903,425.739562988281,0.394337564706802,0.0,2.0,38.0,0.16666667163372,297.954071044922,0.0,0.784647762775421,0.0215165745466948,0.235702261328697,1.0,0.5,0.0,0.0,0.0,0.0,0.75,98.0,0.0,1.31037068367004,0.0,1.0,0.0,0.365148365497589,0.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.182246178388596,0.0,0.020412415266037,5.14285707473755,8.49444484710693,0.207735031843185,2.34375,1.0,8.24582481384277,0.040824830532074,0.0,4.13110256195068,0.0,9.21820735931396,183.029998779297,2.51502966880798,4.99655437469482,0.0,0.144337564706802,2.0,1.1851851940155,0.102062076330185,1.74241960048676,5.11288404464722,32.6699981689453,0.0,0.0,2.66418385505676,0.0,0.102062076330185,1.19792556762695,43.0,0.0,1.0,4.24264049530029,0.492799282073975,1.0,0.782087981700897,0.0585289783775806,3.4318516254425,0.0,0.594861328601837,0.157735019922256,-0.0315862894058228,2.55873084068298,0.20412415266037,241.054504394531,,4.0,0.040824830532074,0.032451119273901,2.05209517478943,255.353698730469,0.0,0.0,-0.0246056914329529,1.41861128807068,0.100000001490116,0.20412415266037,0.0,0.0,-0.00552362622693181,0.492799282073975,0.0,290.967102050781,0.5,100.647361755371,0.20412415266037,0.0,2.0,30.0,0.0,39.5500373840332,1.0,0.644001483917236,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,44.0,0.0,0.0,0.111803397536278,0.0,0.0500000007450581,0.0,0.0
+InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,5.51024580001831,3.79684972763062,1.01448142528534,26.0740737915039,39.9702224731445,9.03449058532715,9.14149856567383,0.0,40.6492881774902,13.1152296066284,3.0,20.0830783843994,0.0,63.6331558227539,3844.09008789062,11.5360136032104,79.2898941040039,1.0,0.0481125228106976,8.0,4.08163261413574,0.741481244564056,10.5061006546021,24.3445701599121,120.889999389648,0.0,0.0,83.7248229980469,0.0,2.04843640327454,7.8575611114502,2739.0,4.0,0.0,2.43184924125671,8.65657520294189,3.0,6.18275213241577,1.25618600845337,15.3753709793091,13.6559495925903,16.0904636383057,4.69071102142334,-0.612041234970093,15.7290410995483,27.0218086242676,2486.20092773438,0.0,4.0,3.27431917190552,0.0353431180119514,12.2074098587036,3155.8564453125,2.10727214813232,0.0,-0.0454044379293919,11.0298662185669,2.44982624053955,3.92104625701904,1.0,5.0,-0.0120392255485058,9.45617294311523,1.0,5007.6279296875,0.5,6044.24951171875,7.36809682846069,0.216506347060204,7.0,188.0,5.57753610610962,5482.34814453125,0.0,0.755970478057861,1.07611048221588,1.61692142486572,6.0,0.736806273460388,0.0,0.0,1.97504723072052,3.90105700492859,1.0,658.0,0.0,5.76591777801514,0.0481125228106976,10.6722364425659,0.41952982544899,11.6616764068604,1.0
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.194138810038567,0.0,0.0183653924614191,7.11111116409302,12.7709579467773,0.152373015880585,2.72222232818604,0.0,10.9107103347778,0.134948149323463,2.0,4.24416923522949,1.0,15.8484191894531,72.0500030517578,2.10389018058777,14.4571304321289,2.0,0.0,0.0,1.70414197444916,0.0680413842201233,1.34154677391052,6.85337114334106,66.2399978637695,0.5,0.0,6.24181222915649,0.0,0.20412415266037,0.712881088256836,84.0,0.0,0.0,0.0,1.47827804088593,0.0,0.349135011434555,0.370135307312012,4.19837713241577,1.88988161087036,1.55802857875824,0.183533772826195,-0.230811432003975,3.87279200553894,2.07593297958374,267.369018554688,0.0,0.0,0.043185755610466,0.0815199613571167,2.86036610603333,291.702667236328,0.00243975012563169,3.0,-0.0327853038907051,1.81676292419434,0.149275839328766,0.760079681873322,0.0,0.0,-0.0322672575712204,1.33160018920898,1.0,363.823822021484,0.400000005960464,272.9501953125,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,92.3866653442383,0.0,0.56568706035614,0.0109108947217464,0.16666667163372,0.0,0.25,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,0.0,0.0,1.65096366405487,0.0144337564706802,0.0,0.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,4.0,10.4877414703369,0.0,1.33333337306976,0.0,4.83597040176392,0.0,1.0,3.34164071083069,0.0,6.94943475723267,52.0200004577637,1.42082035541534,0.0,0.0,0.0,1.0,,0.0,1.25623059272766,3.5773503780365,62.6500015258789,0.0,0.0,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0396737493574619,1.73205077648163,0.0,0.0,0.0,-0.0134777948260307,1.73205077648163,0.0,162.695770263672,0.0,0.0,0.0,-0.00635908078402281,0.0,134.804580688477,0.0,0.0,0.0,0.0,0.335410207509995,0.577350258827209,0.0,0.0,0.0,0.0,0.0,103.386726379395,0.5,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.857484340667725,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.290619105100632,0.0,0.0,14.0,45.8865509033203,0.3820461332798,8.31999969482422,0.0,29.5924949645996,0.454724550247192,0.0,9.94847011566162,0.0,31.2348213195801,443.079986572266,5.86736965179443,31.5213031768799,0.0,0.0,6.0,7.03999996185303,0.0,3.56560683250427,10.8639612197876,54.5699996948242,0.0,0.0,37.8250007629395,0.0,0.0,1.8172310590744,343.0,0.0,0.0,4.17312145233154,1.43566012382507,1.0,1.13718342781067,0.72691822052002,6.6819806098938,0.0,2.03033018112183,0.808054089546204,-0.600496709346771,5.12132024765015,2.18566012382507,473.231994628906,3.0,6.0,0.352955520153046,0.420245885848999,3.40165042877197,463.309326171875,0.190254852175713,0.0,-0.0550851002335548,2.18566012382507,0.182665541768074,0.926776707172394,0.0,3.0,-0.495197027921677,1.81066012382507,0.0,486.859802246094,0.5,494.750061035156,0.717830061912537,0.176776692271233,0.0,56.0,0.375,508.587005615234,0.0,0.726197719573975,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,1.0,153.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.253933906555176,0.0,0.0226804614067078,6.125,8.0,0.253933906555176,3.11111116409302,,8.0,0.169289261102676,0.0,5.09385824203491,5.0,9.0,268.0,2.97134375572205,7.0,,0.0,1.0,1.79999995231628,0.102062076330185,1.83915197849274,5.81999111175537,0.0,0.0,,3.0,,0.0721687823534012,1.25107300281525,64.0,0.0,0.0,7.73231601715088,0.492799282073975,,0.713712811470032,0.00121357454918325,3.9318516254425,3.96540641784668,0.594861328601837,0.407100260257721,-0.000279268540907651,2.91228413581848,0.492799282073975,380.579162597656,,1.0,0.123928338289261,-0.000278649618849158,2.30209517478943,395.764465332031,0.0453609228134155,1.0,-4.63812102680095e-05,1.59538793563843,0.117851130664349,0.20412415266037,1.0,,-2.44767352342024e-06,1.10517168045044,5.0,444.308013916016,0.400000005960464,321.839263916016,0.348461717367172,0.0,1.0,34.0,0.144337564706802,118.681030273438,,0.843566119670868,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,60.0,0.0,2.00414514541626,0.0,0.0,0.0320750139653683,0.5,0.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,1.39522325992584,0.0,0.256880134344101,10.1730108261108,16.079963684082,1.92890560626984,3.78559994697571,0.0,17.8309268951416,2.49486064910889,1.0,8.74855899810791,4.0,26.7170867919922,814.030029296875,5.45923089981079,25.8280372619629,0.0,0.078567422926426,2.0,1.6457142829895,0.361111104488373,4.51051473617554,10.4138488769531,,0.5,0.0,18.1909141540527,2.0,0.667927622795105,3.4849259853363,330.0,1.0,0.0,4.50879764556885,2.82085967063904,0.0,2.60773539543152,0.128570348024368,7.25402021408081,10.8201303482056,4.25422382354736,1.95710909366608,-0.0837952494621277,6.79400014877319,6.35921239852905,1085.28540039062,0.0,1.0,1.14622843265533,0.0525456219911575,6.01870203018188,1308.25805664062,0.696501433849335,2.0,-0.041881013661623,5.01561307907104,0.632979512214661,1.07690334320068,1.0,0.0,0.0148289557546377,4.33038425445557,5.0,1919.77612304688,0.428571432828903,1743.04187011719,3.0003650188446,0.0,1.0,84.0,2.17685413360596,1192.01025390625,0.0,0.846901714801788,0.1385707706213,0.358304977416992,1.0,0.0,0.0,0.70710676908493,0.0,0.0,0.75,186.0,0.0,1.04397451877594,0.0416666679084301,7.24288654327393,0.160207107663155,2.14426136016846,0.0
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0816496610641479,0.0,0.0,7.0,8.90892601013184,0.0471249334514141,4.16666650772095,0.0,6.99655437469482,0.0129099441692233,2.0,3.83320450782776,0.0,7.60520935058594,127.029998779297,1.77659249305725,6.16246128082275,2.0,0.0,0.0,3.83999991416931,0.0,0.861858248710632,5.69867038726807,52.8199996948242,0.0,0.0,4.10656118392944,0.0,0.0,0.415282636880875,50.0,1.0,0.0,0.333333343267441,0.492799282073975,0.0,0.136997327208519,0.252474099397659,3.30806040763855,1.41421353816986,0.40824830532074,0.0288675129413605,-0.194807887077332,2.30209517478943,0.20412415266037,208.66081237793,0.0,1.0,0.0,0.124365128576756,1.47839784622192,195.483169555664,0.0,0.0,-0.0796011835336685,0.696923434734344,0.0577350258827209,0.288675129413605,0.0,0.0,0.0245409421622753,0.20412415266037,1.0,185.570205688477,0.400000005960464,136.511138916016,0.0,0.0,0.0,24.0,0.0,68.0893936157227,1.0,0.757160186767578,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.666666686534882,45.0,0.0,1.0,0.0,0.0,0.0,0.5,1.0
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.661933183670044,0.0,0.119003258645535,11.484375,24.89111328125,0.826438367366791,4.88842964172363,0.0,22.1354160308838,0.70060408115387,0.0,8.15331840515137,3.0,31.9098377227783,274.079986572266,4.75172996520996,26.0728435516357,0.0,0.235702261328697,2.0,2.57142853736877,0.287457466125488,3.43533277511597,10.8364992141724,138.139999389648,0.5,1.0,22.8837566375732,1.0,0.499262422323227,2.42537569999695,384.0,0.0,0.338061690330505,1.31037068367004,2.38468384742737,2.0,1.62788236141205,0.369802713394165,7.20270872116089,5.69378614425659,3.01090502738953,0.845230400562286,-0.196324601769447,6.42463445663452,3.33648824691772,858.672119140625,0.0,0.0,0.508405804634094,-0.0423004776239395,5.28236150741577,991.879455566406,0.251451313495636,4.0,0.155019819736481,3.99895071983337,0.35037836432457,1.03745746612549,0.0,0.0,-0.122808493673801,2.63897085189819,0.0,1340.83959960938,0.444444447755814,993.441223144531,2.04432225227356,0.0,4.0,76.0,1.077632188797,866.182556152344,0.0,,0.0239986199885607,0.25,0.0,0.5,0.0,1.15470051765442,0.0,0.666666686534882,0.800000011920929,215.0,0.125,0.0,0.113077633082867,2.52506470680237,0.111281804740429,0.0,0.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,1.46950852870941,0.5,0.0474097840487957,13.4320983886719,20.0433826446533,2.1247763633728,5.32544374465942,,19.6610164642334,1.86323297023773,2.0,9.29096126556396,5.0,29.570405960083,628.049987792969,5.26710891723633,35.3180313110352,,0.0,1.0,2.29072308540344,0.150174587965012,3.77830338478088,12.4662551879883,82.25,0.5,0.0,35.7520942687988,0.0,0.25716707110405,2.96345019340515,458.0,3.0,0.0,6.94562911987305,3.75820827484131,,1.9982715845108,0.415953427553177,8.10822582244873,7.5181999206543,7.24003458023071,1.08343553543091,-0.294875830411911,7.17953109741211,8.61607551574707,1080.85302734375,,1.0,0.519090533256531,0.26962611079216,6.324462890625,1282.33203125,0.242734625935555,1.0,-0.326041221618652,5.65824890136719,0.551823198795319,1.29103946685791,1.0,,0.146636709570885,3.53914260864258,5.0,1854.34838867188,0.5,2014.71813964844,2.31121063232422,0.0680413842201233,1.0,88.0,1.17533838748932,1560.09875488281,,0.65050858259201,0.175469577312469,0.635379731655121,1.0,0.75,0.0,0.0,0.0,0.0,1.0,210.0,0.0,1.63976919651031,0.0,2.67269611358643,0.0445750132203102,1.17348229885101,0.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.20674255490303,0.0,0.0298142395913601,6.125,15.6221981048584,0.235394597053528,2.51999998092651,0.0,10.666618347168,0.176258653402328,2.0,4.83798217773438,2.0,15.8048448562622,88.0400009155273,2.44545483589172,11.336124420166,1.0,0.0,0.0,1.79999995231628,0.0833333358168602,1.61483955383301,5.98312759399414,84.8099975585938,0.5,0.0,7.77965068817139,0.0,0.16666667163372,0.843632221221924,61.0,0.0,0.0,1.0,0.741581618785858,0.0,0.508315861225128,0.217491880059242,3.78769373893738,2.14913988113403,1.09341299533844,0.229576617479324,-0.164597168564796,3.37694931030273,1.02022004127502,377.447143554688,0.0,0.0,0.081989161670208,0.126476287841797,2.19858479499817,397.783996582031,0.0,2.0,-0.108617559075356,1.73736357688904,0.191899105906487,0.577350258827209,0.0,0.0,0.037992499768734,0.971404492855072,1.0,466.390472412109,0.25,316.25390625,0.451184451580048,0.0,0.0,36.0,0.0,109.178558349609,0.0,0.558733403682709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,54.0,0.0,0.0,0.0,0.5,0.0166666675359011,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0816496610641479,0.0,0.0,5.0,6.49444532394409,0.0,2.25,1.0,5.24582433700562,0.0,0.0,3.30267548561096,0.0,4.88583660125732,80.0299987792969,1.27700138092041,2.66418385505676,0.0,0.0,0.0,4.0,0.0,0.928863227367401,4.28445720672607,32.6699981689453,0.0,0.0,0.0,0.0,0.0,0.163299322128296,18.0,0.0,1.0,0.0,0.40824830532074,1.0,0.0,0.0653609186410904,2.27005553245544,0.0,0.0,0.0,-0.041026946157217,1.80209517478943,0.0,103.42862701416,0.0,0.0,0.0,0.0393256060779095,0.81649661064148,89.8000946044922,0.0,0.0,-0.0309791192412376,0.0,0.200000002980232,0.40824830532074,0.0,0.0,0.0,0.0,0.0,79.2500381469727,0.333333343267441,27.2843933105469,0.0,0.0,0.0,16.0,0.0,0.0,1.0,0.953506112098694,0.0,0.0,2.0,0.0,0.0,0.0,0.5,0.0,0.5,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.568750560283661,0.0,0.0543142966926098,10.5155553817749,15.8620319366455,0.630112171173096,4.67999982833862,0.0,15.7479705810547,0.66829913854599,0.0,7.57411670684814,8.0,21.4959411621094,443.019989013672,4.37039184570312,19.4959411621094,0.0,0.0,0.0,2.75,0.16666667163372,3.12890148162842,9.96625518798828,26.0200004577637,0.0,1.0,12.7479705810547,0.0,0.262891709804535,2.08823871612549,315.0,0.0,0.0,9.90748405456543,1.75930559635162,0.0,1.31790840625763,0.0788629651069641,6.75402021408081,14.0599384307861,2.1989119052887,0.904654324054718,-0.0251874234527349,6.03990364074707,2.88035488128662,797.421142578125,0.0,0.0,0.422776013612747,-0.0131976027041674,4.7876935005188,903.734252929688,0.20915088057518,4.0,-0.00098565744701773,3.51453518867493,0.325885802507401,0.910683631896973,2.0,0.0,0.000252282421570271,3.00613451004028,10.0,1182.00427246094,0.444444447755814,1052.47521972656,1.83991479873657,0.0,0.0,70.0,1.04034233093262,691.388488769531,0.0,0.833300173282623,0.0277777779847383,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,200.0,0.0,0.0,0.0,1.89484846591949,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.203561648726463,0.0,0.0,9.0,12.4033708572388,0.151606187224388,4.83950614929199,1.0,10.0761938095093,0.0591247007250786,0.0,4.61131620407104,0.0,11.8510341644287,153.059997558594,2.21224331855774,11.7955665588379,2.0,0.0,2.0,3.55555558204651,0.0,1.25200533866882,7.27602100372314,96.9800033569336,0.0,0.0,10.0438623428345,0.0,0.0,0.654852211475372,96.0,1.0,1.0,1.0,1.08925569057465,1.0,0.280117720365524,0.255220711231232,4.21874380111694,0.81649661064148,1.20710682868958,0.065618097782135,-0.131692856550217,3.20102000236511,0.804737865924835,261.248962402344,0.0,2.0,0.0,0.0570121109485626,2.12665247917175,263.628570556641,0.0,0.0,-0.0194794684648514,1.37965285778046,0.120710678398609,0.5,0.0,0.0,-0.117917880415916,0.537457466125488,0.0,284.332672119141,0.400000005960464,241.509704589844,0.0,0.0,0.0,34.0,0.0,144.633926391602,1.0,0.612038195133209,0.0158113874495029,0.16666667163372,0.0,0.646330416202545,0.0,0.333333343267441,0.0,0.0,0.666666686534882,63.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,4.69099283218384,1.0,0.58070033788681,41.6288070678711,86.6688690185547,7.32278966903687,19.921875,2.0,67.7966156005859,8.85549831390381,2.0,32.6227416992188,13.0,93.3421020507812,7957.10009765625,20.2708759307861,103.418937683105,0.0,0.0833333358168602,9.0,10.3105802536011,0.587673127651215,15.5329427719116,36.6663513183594,59.0800018310547,0.0,0.0,109.259742736816,0.0,1.0843780040741,11.5764141082764,14222.0,2.0,0.0,0.0,8.22784519195557,2.0,9.00854682922363,0.884966492652893,25.253231048584,50.0928421020508,14.1445789337158,6.41003847122192,-0.446674942970276,22.3229560852051,19.6565494537354,4054.18603515625,4.0,14.0,4.08982372283936,-0.144418656826019,18.907506942749,4778.009765625,2.64814591407776,7.0,0.248974069952965,16.5510883331299,1.99965810775757,3.38625907897949,6.0,2.0,-0.00975794065743685,13.4962959289551,16.0,6800.04638671875,0.5,7287.91845703125,9.5903377532959,0.117851130664349,7.0,274.0,7.46420478820801,6681.21923828125,0.0,0.575157761573792,0.496852725744247,0.837739884853363,1.0,0.0714285746216774,0.0416666679084301,0.0,0.0,0.81649661064148,1.0,2518.0,0.0,3.34981966018677,0.0833333358168602,13.2822780609131,0.354475796222687,2.35258316993713,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.621993899345398,0.0,0.0652223899960518,7.11111116409302,17.0727424621582,0.6297926902771,2.72222232818604,0.0,11.1179227828979,0.670455992221832,0.0,5.94329452514648,3.0,16.2358455657959,217.020004272461,3.09365582466125,14.4020309448242,0.0,0.0,1.0,1.70414197444916,0.0680413842201233,2.43734574317932,6.85337114334106,26.0200004577637,0.0,1.0,8.06966018676758,0.0,0.20412415266037,1.46694386005402,84.0,0.0,0.0,1.65096366405487,1.47827804088593,0.0,0.865769684314728,0.0411603711545467,4.19837713241577,5.85380077362061,1.55802857875824,0.482241958379745,-0.0146500105038285,3.87279200553894,2.07593297958374,508.402679443359,1.0,0.0,0.177690327167511,0.000542697729542851,2.86036610603333,550.916625976562,0.0138888889923692,3.0,0.00158269691746682,1.81676292419434,0.416653126478195,0.760079681873322,1.0,0.0,-0.0211084634065628,1.33160018920898,5.0,689.481689453125,0.400000005960464,527.753967285156,0.504473328590393,0.0,0.0,42.0,0.0680413842201233,187.289688110352,0.0,0.60796070098877,0.0481125228106976,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,67.0,0.0,1.04004192352295,0.0,1.65096366405487,0.0240562614053488,1.65096366405487,0.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.19230616092682,0.0,0.0,7.0,31.687198638916,0.376418590545654,1.85185182094574,0.0,12.5193958282471,0.0,0.0,5.37345790863037,0.0,39.4321250915527,39.0499992370605,2.5059130191803,23.5919132232666,2.0,0.0,2.0,2.66666674613953,0.0,3.28422093391418,6.07735013961792,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.878310084342957,42.0,0.0,0.0,0.0,2.5980761051178,0.0,0.0,0.341715097427368,2.94337558746338,0.0,0.577350258827209,0.0,-0.120417557656765,3.52072596549988,0.0,353.738128662109,3.0,0.0,0.0,-0.170003339648247,1.73205077648163,365.384185791016,0.0,0.0,0.119563356041908,0.0,1.90012776851654,1.65470051765442,0.0,0.0,0.0,0.0,0.0,425.074951171875,0.333333343267441,205.307388305664,0.0,0.288675129413605,0.0,30.0,0.0,0.0,0.0,0.691291034221649,0.222692251205444,0.866025388240814,0.0,0.5,0.0,0.0,0.0,0.0,0.5,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,1.72501111030579,0.0,0.0812850072979927,17.0526313781738,58.5993041992188,1.88407516479492,7.13580226898193,0.0,37.5442314147949,2.41619873046875,1.0,13.0717735290527,2.0,50.7096786499023,442.089996337891,6.66548347473145,63.0693283081055,0.0,0.0,0.0,4.23140478134155,0.0555555559694767,5.01549291610718,14.6293916702271,54.5699996948242,0.0,0.0,62.7333717346191,0.0,0.198741674423218,3.59411907196045,690.0,1.0,0.0,0.908560276031494,4.22742748260498,1.0,2.09565162658691,0.666208922863007,8.86352062225342,8.04132747650146,5.31957340240479,1.43395364284515,-0.596909403800964,7.95732975006104,6.78714323043823,1166.32177734375,4.0,0.0,0.720889091491699,0.544003784656525,6.68179798126221,1330.04467773438,0.307068049907684,4.0,-0.2851822078228,4.3146333694458,0.804750144481659,1.93663287162781,1.0,3.0,-0.0866011530160904,3.38010263442993,6.0,1811.876953125,0.444444447755814,1867.7900390625,2.01213026046753,0.176776692271233,0.0,92.0,0.998791873455048,1513.76220703125,0.0,0.777140259742737,0.171398758888245,0.330933094024658,2.0,0.0,0.0,0.0,0.25,1.5,0.800000011920929,260.0,0.0,1.00943446159363,0.0,5.08567523956299,0.020833333954215,1.71603500843048,1.0
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.96927696466446,0.0,0.193159401416779,10.5155553817749,21.5677051544189,1.34551644325256,4.67999982833862,0.0,19.3642997741699,1.3109050989151,0.0,8.5506534576416,4.0,27.0876274108887,659.049987792969,5.53479862213135,22.1403484344482,0.0,0.117851130664349,1.0,2.53439998626709,0.234708055853844,4.40403032302856,9.96625518798828,105.199996948242,0.5,2.0,17.3366813659668,2.0,0.359116762876511,3.40361046791077,316.0,0.0,0.0,4.25141477584839,1.79574406147003,0.0,2.51868653297424,0.133217498660088,6.79202508926392,9.28654956817627,2.40597558021545,1.50659394264221,-0.104584738612175,5.86735773086548,2.81221532821655,1016.06811523438,0.0,1.0,0.904206097126007,0.0515047647058964,4.88631916046143,1159.12255859375,0.471527725458145,2.0,-0.00813751015812159,3.66984391212463,0.471288859844208,0.826132595539093,1.0,0.0,0.00181239494122565,2.75011658668518,5.0,1536.21325683594,0.444444447755814,1226.01843261719,1.85044085979462,0.0,1.0,70.0,0.997713088989258,940.0625,0.0,0.613473117351532,0.0340206921100616,0.0833333358168602,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.800000011920929,199.0,0.0,0.0,0.144337564706802,2.18224716186523,0.172115340828896,0.0,0.0
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,4.12657165527344,0.0,0.577194035053253,33.8842163085938,51.6901969909668,6.64595460891724,14.6319446563721,1.0,55.1443977355957,9.32569599151611,2.0,26.1625347137451,5.0,80.19189453125,6389.10986328125,15.1527910232544,97.4848098754883,0.0,0.078567422926426,2.0,6.43681001663208,0.492096543312073,12.0831289291382,31.1202278137207,0.0,0.0,0.0,100.837020874023,1.0,1.11555051803589,10.2356986999512,6905.0,2.0,0.333333343267441,8.723801612854,8.21538829803467,2.0,8.27141380310059,1.4899822473526,21.3451309204102,35.1200637817383,14.295521736145,6.66730976104736,-0.841692209243774,18.8552913665771,21.8372764587402,3337.4853515625,0.0,5.0,4.74426651000977,0.0111943371593952,17.5771636962891,4110.49462890625,3.51129913330078,7.0,0.250449061393738,15.3319873809814,1.58789002895355,2.90588569641113,2.0,7.0,-0.383525460958481,13.3397436141968,10.0,6235.69482421875,0.5,7023.44287109375,10.1862277984619,0.0,7.0,242.0,8.09396457672119,6674.39990234375,0.0,0.817197859287262,0.381899982690811,0.862055361270905,6.0,0.142857149243355,0.0,0.0,1.42058408260345,2.34948968887329,1.0,1423.0,0.0,6.86201000213623,0.0416666679084301,28.4149227142334,0.277948379516602,13.6887922286987,0.0
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0559016987681389,0.0,0.0,8.0,9.13445663452148,0.0395284704864025,5.14285707473755,0.0,7.49827718734741,0.0279508493840694,1.0,5.2756404876709,0.0,8.05174350738525,344.019989013672,3.03426694869995,5.49827718734741,1.0,0.0,1.0,7.19999980926514,0.0,1.90380072593689,6.40577745437622,44.0800018310547,0.0,0.0,4.49827718734741,0.0,0.0,1.01713347434998,79.0,1.0,0.0,3.96540641784668,0.288675129413605,0.0,0.542445302009583,0.0949502065777779,3.77005553245544,1.80720400810242,0.20412415266037,0.243401706218719,-0.0452564880251884,2.88962864875793,0.144337564706802,293.714202880859,0.0,4.0,0.118401698768139,0.000452595413662493,1.38502776622772,275.565032958984,0.0,0.0,-0.00252193049527705,0.80258584022522,0.079056940972805,0.40824830532074,0.0,0.0,-0.000145136742503382,0.433012694120407,0.0,257.206146240234,0.5,188.237854003906,0.288675129413605,0.0,4.0,28.0,0.0,138.166564941406,0.0,0.83133739233017,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,65.0,0.0,1.80720400810242,0.0,0.0,0.0,0.200000002980232,0.0
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.790458083152771,0.0,0.106034249067307,13.4320983886719,27.6655807495117,1.01033639907837,5.76000022888184,0.0,24.6336917877197,0.884591519832611,3.0,9.34025859832764,2.0,38.0750465393066,353.089996337891,5.20046615600586,30.351749420166,1.0,0.235702261328697,1.0,3.48444437980652,0.287457466125488,3.89977025985718,12.4138488769531,145.570007324219,1.65096366405487,0.0,31.4964447021484,1.0,0.464041620492935,2.48601484298706,564.0,3.0,0.504717230796814,1.0,2.53411293029785,2.0,1.76368987560272,0.401251345872879,8.05855083465576,3.71151256561279,3.46912670135498,0.914164245128632,-0.198841705918312,7.64593553543091,3.8432080745697,957.189086914062,0.0,0.0,0.570729970932007,-0.0529475137591362,5.50974941253662,1110.88330078125,0.303587049245834,2.0,0.153337508440018,4.50890254974365,0.508303105831146,1.44570577144623,0.0,0.0,-0.142097905278206,2.92683410644531,3.0,1506.63659667969,0.5,1155.16088867188,2.2708842754364,0.0,0.0,86.0,1.42817711830139,1085.38171386719,2.0,0.971990525722504,0.0410589650273323,0.25,1.0,0.512992799282074,0.0,0.0,0.0,0.75394743680954,1.0,270.0,0.0,0.267261236906052,0.0952579379081726,3.38654565811157,0.0902296081185341,1.34123075008392,0.0
+InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,5.50656652450562,4.38569641113281,0.762946903705597,20.2800006866455,29.268913269043,9.32795143127441,6.76801347732544,0.0,31.3289241790771,12.5017881393433,2.0,17.5729465484619,0.0,51.9344139099121,3654.0400390625,10.7917537689209,55.6575698852539,2.0,0.0833333358168602,5.0,3.33615493774414,0.393634557723999,10.9718980789185,19.6125202178955,,0.111111111938953,0.0,53.9859390258789,0.0,0.976046919822693,8.36875534057617,1726.0,2.0,0.0,8.30454730987549,7.20500946044922,0.0,7.11162328720093,0.292664676904678,12.5442962646484,18.9452610015869,13.0437593460083,5.4750337600708,-0.180202081799507,13.5068874359131,18.3306617736816,2412.31616210938,0.0,6.0,4.21639060974121,0.0461323522031307,10.6225309371948,2994.70874023438,3.04515337944031,0.0,0.0033370282035321,9.55596351623535,3.14041566848755,4.10454368591309,0.0,0.0,-0.01325399056077,7.47372102737427,2.0,4739.279296875,0.461538463830948,5028.2705078125,5.82783889770508,0.589255630970001,7.0,158.0,4.37080001831055,4414.92626953125,2.0,0.819828033447266,0.800090491771698,1.02234101295471,5.0,0.090909093618393,0.0,0.0,1.98806464672089,0.0,0.857142865657806,569.0,0.0,7.08549356460571,0.0833333358168602,6.49645757675171,0.349779695272446,6.84682464599609,2.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.207906872034073,0.0,0.0,7.0,9.62890243530273,0.0477985441684723,3.06122446060181,1.0,7.74410200119019,0.00912870932370424,0.0,3.74988913536072,0.0,9.35275650024414,79.0500030517578,1.52700138092041,8.07591533660889,1.0,0.0,0.0,2.66666674613953,0.0,0.928863227367401,5.86180734634399,76.75,0.0,0.0,3.32793498039246,0.0,0.0,0.428999245166779,46.0,1.0,1.0,0.0,1.27614235877991,1.0,0.0386698320508003,0.161995515227318,3.18073916435242,0.0,0.70710676908493,0.0,-0.115917377173901,2.62954902648926,0.235702261328697,173.517120361328,0.0,0.0,0.0,0.099287636578083,1.78202176094055,168.463088989258,0.0,0.0,-0.0974544435739517,0.471404522657394,0.150000005960464,0.569035589694977,0.0,0.0,0.0330864191055298,0.0,0.0,178.251937866211,0.5,120.336395263672,0.0,0.0,0.0,26.0,0.0,26.9302577972412,1.0,0.680088698863983,0.0223606806248426,0.235702261328697,1.0,0.25,0.0,0.333333343267441,0.0,0.0,1.0,36.0,0.5,0.0,0.0,0.0,0.0,0.5,0.0
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.19500832259655,0.0,0.0226804614067078,7.11111116409302,9.7199764251709,0.219913199543953,3.92000007629395,0.0,9.52617359161377,0.169289261102676,0.0,5.17120838165283,5.0,10.3323707580566,289.019989013672,2.90646553039551,8.49855613708496,0.0,0.0,1.0,2.38016533851624,0.102062076330185,1.86649942398071,6.52709770202637,38.0499992370605,0.0,1.0,5.66474103927612,1.0,0.0721687823534012,1.14901089668274,94.0,0.0,0.0,7.73231601715088,0.433012694120407,0.0,0.713712811470032,0.0308699980378151,4.43185186386108,3.96540641784668,0.654647946357727,0.407100260257721,-0.0130338985472918,3.29271101951599,0.637136876583099,424.942443847656,0.0,1.0,0.123928338289261,-0.00318166660144925,2.42166829109192,444.616119384766,0.0453609228134155,1.0,0.000596473691985011,1.88406312465668,0.117851130664349,0.20412415266037,1.0,0.0,0.000170527986483648,1.30929589271545,5.0,500.734069824219,0.5,382.572723388672,0.492799282073975,0.0,0.0,38.0,0.246399641036987,201.261352539062,0.0,0.781338095664978,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,81.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.441986858844757,0.0,0.0708615332841873,7.63888883590698,12.5489377975464,0.569400668144226,3.1640625,0.0,12.9962759017944,0.627074122428894,1.0,6.04011106491089,4.0,18.1028366088867,290.019989013672,3.64682960510254,15.6604595184326,0.0,0.0,0.0,1.60000002384186,0.151374712586403,2.58179330825806,7.68179845809937,26.2999992370605,0.0,0.0,8.99627590179443,0.0,0.282117545604706,1.79486393928528,144.0,1.0,0.0,6.63197565078735,1.29197371006012,1.0,1.22033607959747,0.244870468974113,5.36017322540283,8.44211196899414,1.95425176620483,0.839010834693909,-0.141916289925575,4.72284078598022,2.71106457710266,552.516235351562,0.0,2.0,0.366250514984131,0.0529459789395332,3.80187177658081,629.067138671875,0.177149802446365,2.0,-0.0294161457568407,3.1080687046051,0.219913199543953,0.622008442878723,1.0,1.0,-0.00431009288877249,2.60960268974304,5.0,830.081115722656,0.5,700.335083007812,1.43704426288605,0.0,2.0,56.0,0.811929047107697,352.019012451172,0.0,0.860635697841644,0.0240562614053488,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.5,1.0,108.0,0.0,0.0,0.0,1.65096366405487,0.0532932952046394,0.0,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.0,1.33333337306976,3.77446913719177,0.0,0.222222223877907,0.0,3.66418385505676,0.0,0.0,1.8224618434906,0.0,0.0,43.0099983215332,1.07735025882721,0.0,0.0,0.0,2.0,0.0,0.0,0.61237245798111,2.12132024765015,12.5299997329712,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.181732878088951,1.5,0.0,0.0,0.0,-0.0908664390444756,1.06066012382507,0.0,43.9687728881836,0.0,1.0,0.0,0.0,0.0,43.8190040588379,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.484106153249741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,1.81319415569305,0.0,0.310428500175476,11.1111106872559,17.079963684082,2.75430274009705,4.03292179107666,0.0,18.8309268951416,3.79187703132629,1.0,9.61880207061768,4.0,28.6894702911377,985.030029296875,5.88675117492676,29.8280372619629,0.0,0.078567422926426,2.0,1.67521369457245,0.33052721619606,4.91851806640625,11.2840929031372,,0.25,0.0,24.7170867919922,2.0,0.722711324691772,3.9448356628418,380.0,1.0,0.0,3.96540641784668,3.29127097129822,0.0,3.04431939125061,0.133231282234192,7.68154048919678,8.77423095703125,5.60223436355591,2.26565742492676,-0.0559592358767986,7.23468542098999,8.64026355743408,1230.45788574219,0.0,0.0,1.29986035823822,0.00576782831922174,6.5051121711731,1498.69592285156,0.719668924808502,2.0,-0.0591857060790062,5.64928913116455,0.753454327583313,1.21379792690277,1.0,0.0,0.0498686246573925,4.66413497924805,5.0,2247.361328125,0.428571432828903,2175.35107421875,3.25181150436401,0.0,2.0,90.0,2.19213104248047,1634.92407226562,0.0,0.672187089920044,0.217503532767296,0.451980829238892,2.0,0.0,0.0,0.70710676908493,0.200000002980232,0.0,0.75,193.0,0.0,1.53652906417847,0.0416666679084301,10.8793230056763,0.151780605316162,5.373779296875,0.0
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.460541039705276,0.0,0.0598532035946846,8.59171581268311,14.6289024353027,0.51336658000946,3.3950617313385,0.0,14.937858581543,0.456104904413223,0.0,5.96753835678101,3.0,20.7957534790039,268.049987792969,3.29040050506592,17.3254795074463,0.0,0.117851130664349,0.0,1.70132327079773,0.234708055853844,2.30379605293274,8.55204200744629,71.5999984741211,0.5,0.0,12.1869115829468,2.0,0.301472395658493,1.56345641613007,188.0,0.0,0.447213590145111,2.44948983192444,1.93999695777893,2.0,0.991229474544525,0.161649778485298,5.7708568572998,6.89817905426025,2.45438528060913,0.575786948204041,-0.0760016813874245,5.26821231842041,2.79714465141296,535.187744140625,0.0,1.0,0.278864115476608,0.0233525708317757,4.27305269241333,624.727905273438,0.132066547870636,3.0,-0.028472488746047,3.34434509277344,0.240902841091156,0.833333313465118,0.0,0.0,-0.0242329686880112,2.39255237579346,6.0,851.100280761719,0.5,657.399475097656,1.65623784065247,0.0,0.0,62.0,1.08928072452545,381.661987304688,0.0,0.750783562660217,0.0290892664343119,0.25,0.0,0.5,0.0,0.0,0.0,0.0,1.0,122.0,0.0,0.0,0.0288675129413605,1.65096366405487,0.0573895946145058,0.0,0.0
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.511464953422546,0.0,0.0591005310416222,13.4320983886719,22.3122978210449,0.549318671226501,5.76000022888184,1.0,21.7924003601074,0.385653704404831,3.0,8.30821895599365,2.0,31.5041694641113,304.089996337891,4.42289352416992,26.0607109069824,1.0,0.214076176285744,1.0,3.48444437980652,0.411866188049316,3.04593586921692,12.4138488769531,124.220001220703,0.333333343267441,0.0,20.3727874755859,0.0,0.523541152477264,1.85359787940979,580.0,2.0,1.33748066425323,2.10257887840271,2.72668361663818,3.0,1.13159239292145,0.577361583709717,8.05855083465576,5.89347696304321,3.53570580482483,0.524005591869354,-0.307927548885345,7.57446479797363,3.72042369842529,708.919311523438,0.0,1.0,0.238036543130875,-0.0456277653574944,5.75431346893311,812.459045410156,0.114852920174599,2.0,0.116700418293476,4.50595331192017,0.340259999036789,1.39516818523407,0.0,0.0,0.053083460777998,2.8917977809906,3.0,1088.00964355469,0.5,810.793273925781,1.75651609897614,0.0,0.0,86.0,1.01843369007111,655.753112792969,2.0,0.520375847816467,0.0216940492391586,0.284517794847488,0.0,0.946721136569977,0.16666667163372,0.0,0.0,0.907166600227356,1.0,280.0,0.0,0.0,0.069376029074192,1.55034387111664,0.0809129029512405,0.0,1.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.288675129413605,0.0,0.0320750139653683,6.125,8.7199764251709,0.222222223877907,2.51999998092651,0.0,8.33237075805664,0.19245009124279,0.0,4.46410179138184,4.0,10.664740562439,200.020004272461,2.40470051765442,9.02472877502441,0.0,0.0,0.0,1.48760330677032,0.0833333358168602,1.62891709804535,5.98312759399414,52.0400009155273,0.0,2.0,2.33237051963806,0.0,0.16666667163372,0.996011316776276,60.0,0.0,0.0,3.96540641784668,1.13807117938995,0.0,0.51089733839035,0.0339698940515518,3.80453038215637,4.29827976226807,1.04044008255005,0.286372244358063,-0.007046930026263,3.23902487754822,1.13807117938995,377.296203613281,0.0,0.0,0.0641500279307365,-0.0167579539120197,2.54033637046814,401.463745117188,0.00925925932824612,2.0,0.007046930026263,1.50166130065918,0.16666667163372,0.471404522657394,0.0,0.0,-0.000226993244723417,1.02437734603882,6.0,480.260833740234,0.25,343.092742919922,0.333333343267441,0.0,0.0,36.0,0.0833333358168602,75.6475601196289,0.0,0.48931673169136,0.0277777779847383,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,54.0,0.0,0.0,0.0,1.0,0.0277777779847383,0.0,0.0
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,9.21094512939453,0.0,2.18948459625244,12.055401802063,70.9892730712891,16.0753898620605,2.93877553939819,0.0,32.6621627807617,26.106128692627,0.0,13.3240051269531,0.0,73.9405517578125,304.070007324219,7.55035066604614,144.78271484375,0.0,0.179558381438255,0.0,0.900890529155731,0.786638617515564,8.28638744354248,12.8009653091431,0.0,0.0,0.0,118.978088378906,0.0,2.36799788475037,8.60579872131348,388.0,2.0,0.0,1.0,8.76909351348877,0.0,6.59653854370117,0.302197933197021,7.70324802398682,4.47979211807251,15.9072532653809,4.82770586013794,-0.00938520021736622,8.45464515686035,26.2001781463623,2293.88208007812,7.0,0.0,3.05369520187378,-0.0841009095311165,8.77745246887207,3031.349609375,1.55455756187439,0.0,-0.153267174959183,7.15872097015381,2.70293641090393,2.61046195030212,0.0,0.0,0.0142642995342612,5.42301988601685,4.0,5338.248046875,0.5,5204.19580078125,3.6037712097168,0.291666656732559,2.0,108.0,2.03003001213074,2816.2841796875,0.0,0.558619022369385,2.69271945953369,2.42120456695557,0.0,0.0,0.0,0.0,0.0,0.0,1.0,166.0,0.0,0.0,0.137066692113876,5.08567523956299,0.685173511505127,0.0,2.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.157134845852852,0.0,0.0226804614067078,6.125,9.54893779754639,0.123928338289261,2.51999998092651,0.0,8.66418361663818,0.122796855866909,0.0,4.1258978843689,0.0,11.3283681869507,88.0199966430664,2.2296154499054,8.32836818695068,0.0,0.0,0.0,1.79999995231628,0.0833333358168602,1.47140455245972,5.98312759399414,34.1399993896484,0.0,0.0,2.66418385505676,0.0,0.16666667163372,0.823732376098633,62.0,2.0,0.0,3.30192732810974,0.81649661064148,2.0,0.439643979072571,0.250457733869553,3.78769373893738,5.65685415267944,0.760079681873322,0.273011863231659,-0.0724458023905754,3.3650438785553,1.13807117938995,325.779174804688,0.0,0.0,0.0453609228134155,-0.0126350112259388,2.30453038215637,348.132080078125,0.0,0.0,-0.0102426623925567,1.4267463684082,0.136082768440247,0.577350258827209,0.0,0.0,-0.112593859434128,1.30473780632019,6.0,408.580535888672,0.400000005960464,264.953247070312,0.333333343267441,0.0,0.0,36.0,0.0,60.876350402832,0.0,0.34544774889946,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.666666686534882,58.0,0.0,0.0,0.0,0.333333343267441,0.0277777779847383,0.0,4.0
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.611194312572479,0.0,0.0521887913346291,14.4099721908569,22.592321395874,0.706646740436554,6.43787002563477,0.0,22.0997619628906,0.619822919368744,1.0,8.99152183532715,5.0,31.2025985717773,423.070007324219,4.8538122177124,26.5383224487305,1.0,0.262188702821732,2.0,3.75,0.234708055853844,3.31703281402588,13.1209554672241,116.180000305176,0.0,0.0,27.8153190612793,0.0,0.339345902204514,2.12089276313782,630.0,2.0,0.0,4.75505018234253,2.81996774673462,2.0,1.34816884994507,0.514703989028931,8.5753870010376,10.751633644104,3.73039531707764,0.670200765132904,-0.246210396289825,7.87128496170044,4.50892114639282,885.028503417969,0.0,0.0,0.358190029859543,-0.0121598290279508,5.99172973632812,1019.95385742188,0.177748247981071,3.0,0.0113497218117118,4.71259737014771,0.345009863376617,1.34020686149597,1.0,0.0,-0.0880708992481232,3.03443813323975,1.0,1369.98657226562,0.444444447755814,1149.09899902344,2.0730562210083,0.0,6.0,90.0,1.26126754283905,1116.689453125,0.0,,0.0419318825006485,0.370790809392929,0.0,0.595275402069092,0.0,0.0,0.0,1.26253235340118,0.800000011920929,270.0,0.142857149243355,0.0,0.0733043998479843,4.11402320861816,0.0544982254505157,0.0,1.0
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,1.44834876060486,0.0,0.0526229776442051,16.3718814849854,21.4944458007812,1.33704519271851,7.31985712051392,2.0,22.3292026519775,1.24900186061859,0.0,12.4214773178101,8.0,30.3289241790771,1301.03002929688,6.58292675018311,31.9931087493896,0.0,0.0,0.0,4.25,0.16666667163372,5.21172666549683,14.6983060836792,23.5499992370605,0.0,0.0,25.660737991333,0.0,0.19245009124279,3.29178237915039,899.0,1.0,0.0,8.69190216064453,3.62239933013916,1.0,1.98856115341187,0.287030309438705,9.48607063293457,15.6241292953491,4.27267599105835,1.23212742805481,-0.150323867797852,8.69686985015869,4.8503532409668,1285.783203125,0.0,0.0,0.733323395252228,0.00506332656368613,7.00575113296509,1458.62084960938,0.439376950263977,4.0,0.0119398981332779,5.05976009368896,0.813982486724854,1.52578341960907,2.0,0.0,-0.0134408306330442,3.68780708312988,11.0,1950.19226074219,0.5,1920.34289550781,2.66021800041199,0.0,0.0,100.0,2.01539397239685,1499.51171875,0.0,0.84688013792038,0.183091893792152,0.52578341960907,4.0,0.0,0.100000001490116,0.0,0.908560276031494,0.0,1.0,377.0,0.0,5.90230369567871,0.0,3.34162521362305,0.0555555559694767,3.77033662796021,0.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,4.0,19.4255065917969,0.0,3.0,0.0,6.90347480773926,0.0,0.0,3.68200039863586,0.0,5.90347480773926,37.0200004577637,2.10356736183167,8.71275329589844,0.0,0.0,2.0,4.0,0.0,1.13389337062836,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,0.642857134342194,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0995760634541512,1.91421353816986,0.0,0.0,0.0,-0.0248940158635378,1.0,0.0,144.702377319336,2.0,2.0,0.0,-0.0497880317270756,0.5,115.754745483398,0.0,0.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.4671401977539,0.333333343267441,26.0635776519775,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.602510631084442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.323773354291916,0.0,0.0,13.0,18.0068016052246,0.44395050406456,6.45333337783813,1.0,14.4911079406738,0.307429105043411,3.0,6.6349196434021,0.0,19.8145141601562,285.070007324219,3.29253625869751,15.3207960128784,3.0,0.0,3.0,8.33333301544189,0.0,2.32637763023376,10.430721282959,115.139999389648,0.0,0.0,18.9851036071777,0.0,0.0,1.07660162448883,270.0,3.0,0.0,1.5,1.06066012382507,3.0,0.741566359996796,0.722767889499664,5.9135913848877,4.32674884796143,1.9112309217453,0.286930650472641,-0.352232396602631,5.75467252731323,1.74740028381348,444.532653808594,0.0,3.0,0.122729115188122,-0.24138905107975,2.41421365737915,467.885620117188,0.0,0.0,0.63241720199585,2.28867506980896,0.351763039827347,1.42886900901794,0.0,0.0,-0.122904643416405,1.15470051765442,0.0,549.9990234375,0.5,473.473083496094,1.15470051765442,0.0,0.0,54.0,0.0,470.404693603516,0.0,0.74160635471344,0.0,0.0,0.0,3.1143274307251,0.0,0.0,0.0,0.0,1.0,114.0,0.0,0.0,0.0,0.75,0.0,0.0,0.0
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.220595866441727,0.0,0.0,11.0,15.1233472824097,0.213745668530464,5.625,1.0,13.0451154708862,0.134336724877357,0.0,5.77349233627319,0.0,16.3733749389648,179.080001831055,2.73198962211609,17.4289970397949,0.0,0.0,2.0,3.78698229789734,0.0,1.48786413669586,8.85337162017822,102.690002441406,0.333333343267441,0.0,17.5344753265381,1.0,0.0,0.77624100446701,164.0,1.0,2.14913988113403,0.0,1.53812456130981,3.0,0.390444695949554,0.177179396152496,5.12942743301392,0.5,2.42094039916992,0.114011950790882,-0.0908701494336128,4.08207893371582,1.75395786762238,334.616882324219,0.0,1.0,0.0433012694120407,0.0677378922700882,2.80262804031372,345.379577636719,0.0,0.0,-0.172220125794411,2.20025706291199,0.133956387639046,0.705118358135223,0.0,0.0,0.143867969512939,0.524377405643463,0.0,390.869873046875,0.5,366.9111328125,0.310301214456558,0.0,0.0,44.0,0.0,271.948516845703,1.0,0.791361570358276,0.0186339002102613,0.232307806611061,1.0,0.94494080543518,1.0,0.81649661064148,0.0,0.0,1.0,92.0,0.81649661064148,1.0,0.0,0.0,0.0,0.333333343267441,0.0
+InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,1.8180285692215,0.0,0.168719559907913,13.6483936309814,20.0,2.85303997993469,5.32525968551636,0.0,23.0,4.01821756362915,0.0,11.7735023498535,10.0,34.0,1141.0,7.06538391113281,39.0,0.0,0.0,2.0,2.11764717102051,0.259259253740311,5.50484275817871,13.6898698806763,0.0,0.0,0.0,35.0,0.0,0.520005404949188,4.44310855865479,696.0,0.0,0.0,12.06662940979,3.75943374633789,0.0,3.40493202209473,0.0029164245352149,9.7708568572998,25.0513782501221,6.94593858718872,2.54271554946899,-0.00094164244364947,8.857346534729,11.3322248458862,1705.71301269531,0.0,0.0,1.46913778781891,-8.28950287541375e-05,8.33545684814453,2094.28271484375,0.938762664794922,2.0,-3.76299794879742e-06,7.50798368453979,0.684508442878723,1.20700895786285,8.0,0.0,-0.00137532560620457,6.59187889099121,10.0,3156.94799804688,0.444444447755814,3470.3359375,4.50951337814331,0.0,0.0,114.0,3.43521308898926,2862.78344726562,0.0,0.866748809814453,0.220477163791656,0.514171063899994,2.0,0.0,0.0,0.0,0.200000002980232,0.0,0.800000011920929,308.0,0.0,4.46757888793945,0.0,13.8563365936279,0.0920138880610466,6.1032543182373,0.0
+InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.907746195793152,0.0,0.131878897547722,11.484375,23.7566547393799,1.20815372467041,4.88842964172363,0.0,21.1112442016602,1.13007295131683,0.0,8.58231353759766,4.0,30.3600959777832,415.059997558594,5.37411880493164,22.9952640533447,0.0,0.117851130664349,1.0,2.76543211936951,0.269225835800171,4.21595048904419,10.8364992141724,,0.0,0.0,20.3326797485352,1.0,0.260491460561752,3.11246466636658,387.0,1.0,0.16666667163372,4.25141477584839,2.33241391181946,2.0,2.25085806846619,0.160057216882706,7.16470384597778,9.28654956817627,2.94782185554504,1.30064594745636,-0.0828894302248955,6.59718084335327,3.15315866470337,957.91650390625,0.0,1.0,0.736411273479462,0.0397389568388462,5.16134738922119,1102.6318359375,0.419602483510971,2.0,-0.0335560068488121,3.96232509613037,0.463183611631393,1.12200844287872,1.0,0.0,0.0131756281480193,2.77571749687195,5.0,1476.61975097656,0.444444447755814,1182.59765625,1.86828088760376,0.0,1.0,76.0,1.28930222988129,905.28173828125,0.0,0.904299914836884,0.0464432910084724,0.25,0.0,0.5,0.0,0.5,0.0,0.0,0.800000011920929,217.0,0.125,0.0,0.125,2.18224716186523,0.152777776122093,0.0,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.607304692268372,0.0,0.0487034358084202,9.09090900421143,13.2689142227173,0.487679213285446,3.59999990463257,0.0,12.439302444458,0.521502315998077,0.0,6.07311105728149,3.0,17.1033935546875,251.039993286133,3.11546421051025,16.159294128418,0.0,0.0,1.0,2.21453285217285,0.0680413842201233,2.29800081253052,8.43072128295898,60.1599998474121,0.0,1.0,10.0207262039185,0.0,0.175366476178169,1.47363948822021,152.0,0.0,0.0,1.65096366405487,2.12630128860474,2.0,0.74143785238266,0.0742227435112,5.10906076431274,5.85380077362061,2.02068448066711,0.479971617460251,-0.00237060966901481,4.7717170715332,2.72215032577515,491.833587646484,0.0,0.0,0.19537553191185,-0.00794222764670849,3.58154726028442,544.82275390625,0.0402412042021751,3.0,-0.027372021228075,2.19468545913696,0.33947429060936,0.971404492855072,1.0,0.0,-0.0208770800381899,1.74405467510223,5.0,703.052307128906,0.5,592.896484375,0.978095650672913,0.0,0.0,52.0,0.336287319660187,282.961791992188,0.0,0.546959459781647,0.0605351217091084,0.333333343267441,1.0,0.5,0.0,0.0,0.0,0.0,1.0,99.0,0.25,1.14471423625946,0.0,1.65096366405487,0.0240562614053488,1.5,0.0
+InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,1.90072429180145,0.0,0.203078404068947,17.3553714752197,31.3055934906006,2.96248936653137,6.62993574142456,3.0,33.1943588256836,3.5044686794281,1.0,12.6292676925659,5.0,41.1467437744141,1261.07995605469,7.39734792709351,41.4881706237793,1.0,0.0641500279307365,1.0,3.85484838485718,0.368586242198944,6.01187753677368,15.7840929031372,,0.0,0.0,42.8203430175781,0.0,0.610585689544678,4.07824754714966,890.0,1.0,0.0,5.69588470458984,3.97441077232361,3.0,3.02610349655151,0.556128084659576,9.72103309631348,7.12982368469238,7.6715350151062,1.71308505535126,-0.26501190662384,9.8722095489502,10.1045179367065,1540.43920898438,0.0,1.0,0.982962310314178,-0.235563352704048,7.04340839385986,1802.03894042969,0.510223686695099,1.0,0.53844028711319,6.43138837814331,1.08959853649139,2.76260161399841,0.0,0.0,-0.272719651460648,4.14934492111206,6.0,2631.900390625,0.5,2558.64990234375,2.7086546421051,0.353553384542465,2.0,110.0,1.67570495605469,2387.869140625,0.0,0.900347709655762,0.223632201552391,0.501834213733673,3.0,1.73205077648163,1.44224953651428,0.0,0.766309440135956,0.0,1.0,327.0,0.0,3.44248843193054,0.0333333350718021,3.30192732810974,0.143923744559288,4.53883028030396,0.0
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,4.32536792755127,0.0,0.0,20.0,288.296844482422,2.17406964302063,10.6875,0.0,63.6533355712891,2.11522603034973,0.0,20.0626068115234,0.0,85.2536849975586,776.109985351562,11.9793787002563,203.039840698242,0.0,0.0,6.0,9.5625,0.0,9.83447360992432,15.5960121154785,54.5699996948242,0.0,0.0,100.779823303223,0.0,0.0,8.80783653259277,910.0,0.0,0.0,3.18856120109558,2.914057970047,1.0,2.1695032119751,0.775110244750977,9.36352062225342,5.5027928352356,2.76260256767273,1.75757551193237,-0.584031879901886,7.96694564819336,3.4160749912262,1392.84375,0.0,6.0,1.14420306682587,0.415919959545135,5.81284093856812,1414.1875,0.567844867706299,0.0,-0.225339785218239,2.77195644378662,1.88350570201874,1.79280209541321,0.0,3.0,-0.120746485888958,2.52378296852112,0.0,1564.35595703125,0.5,1445.25231933594,1.60339784622192,0.176776692271233,3.0,86.0,0.732962906360626,1380.51721191406,0.0,0.750188767910004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,1.0,287.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.596261382102966,0.0,0.0185185186564922,15.0588235855103,20.8178520202637,0.661472856998444,8.16326522827148,0.0,19.3249225616455,0.678584933280945,0.0,9.0892391204834,5.0,25.4269866943359,689.059997558594,4.94866752624512,21.3249225616455,2.0,0.0,2.0,6.47933864593506,0.102062076330185,3.33992052078247,12.6733617782593,106.620002746582,0.0,0.0,21.0993919372559,0.0,0.0589255653321743,2.11344957351685,564.0,2.0,0.0,8.56995296478271,1.52015936374664,0.0,1.32482039928436,0.51091593503952,8.09222412109375,9.42196369171143,1.80274939537048,0.859748303890228,-0.420172512531281,7.10056400299072,2.38158059120178,813.869079589844,0.0,2.0,0.396211087703705,0.238688826560974,4.54611206054688,889.7373046875,0.196899726986885,1.0,-0.103510238230228,3.31613230705261,0.331849694252014,1.14982986450195,1.0,2.0,0.146987944841385,2.74084258079529,5.0,1095.99645996094,0.5,1047.97192382812,1.70748269557953,0.0,0.0,76.0,1.04676640033722,919.112365722656,0.0,0.777906477451324,0.0481125228106976,0.0833333358168602,0.0,0.125,0.0,0.0,0.0,1.15470051765442,1.0,213.0,0.0,0.0,0.0,1.94416129589081,0.0320750139653683,0.0,0.0
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,0.0,0.0,5.0,5.71997594833374,0.0,4.0,0.0,4.52617311477661,0.0,1.0,3.06891417503357,0.0,3.33237051963806,124.019996643066,1.45872509479523,2.33237051963806,0.0,0.0,1.0,4.0,0.0,0.696923434734344,4.12132024765015,38.0499992370605,0.0,1.0,1.16618525981903,1.0,0.0,0.262188702821732,20.0,0.0,0.0,1.0,0.0,0.0,0.0833333358168602,0.0308170355856419,2.41421365737915,0.0,0.0,0.0,-0.0133566269651055,1.35355341434479,0.0,151.858428955078,0.0,1.0,0.0,-0.00259791756980121,0.70710676908493,128.096176147461,0.0,0.0,0.00047824697685428,0.353553384542465,0.0,0.0,0.0,0.0,6.77801217534579e-05,0.0,1.0,93.1795883178711,0.5,54.686637878418,0.0,0.0,0.0,14.0,0.0,22.188009262085,0.0,0.734574615955353,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,24.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.554505228996277,0.0,0.0702150091528893,11.484375,23.8472099304199,0.540796756744385,5.36507940292358,0.0,18.7821063995361,0.602014720439911,0.0,8.73829460144043,8.0,26.5642127990723,466.029998779297,4.9066047668457,23.5642127990723,0.0,0.0,0.0,3.5,0.16666667163372,3.56145358085632,10.6733617782593,35.25,0.0,1.0,14.7821063995361,0.0,0.284517794847488,2.18141603469849,404.0,0.0,0.0,8.69190216064453,1.62954914569855,0.0,1.30057799816132,0.158145248889923,7.23718357086182,12.3619976043701,1.96420383453369,0.918176889419556,-0.0615888610482216,6.48749780654907,2.76322031021118,867.363525390625,1.0,0.0,0.361859768629074,-0.013026176020503,4.93752384185791,963.750732421875,0.180626302957535,4.0,-0.0063239554874599,3.60103964805603,0.421290040016174,0.98559856414795,0.0,1.0,-0.0619644075632095,3.21497464179993,12.0,1225.615234375,0.5,1046.67150878906,1.65425360202789,0.0,0.0,74.0,1.06531405448914,718.500915527344,0.0,0.855598151683807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,240.0,0.0,0.0,0.0,1.53261888027191,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,1.24337410926819,0.0,0.0817336365580559,20.3136005401611,40.4512176513672,1.37565720081329,8.13148307800293,0.0,31.2985782623291,1.51420867443085,1.0,12.2593088150024,6.0,51.6930084228516,472.100006103516,6.53469562530518,52.8098297119141,1.0,0.0,1.0,5.25,0.136082768440247,4.89344024658203,18.0685501098633,80.6699981689453,0.0,0.0,49.9362373352051,0.0,0.276854544878006,3.17750811576843,1421.0,1.0,0.0,4.52188587188721,5.11621618270874,3.0,2.01516962051392,0.671149611473083,11.0912427902222,14.4383792877197,6.55718564987183,1.30798602104187,-0.316678464412689,11.3438882827759,9.29257202148438,1216.50219726562,1.0,0.0,0.613401293754578,0.0776693597435951,7.9840874671936,1424.49877929688,0.331163734197617,6.0,0.0330509319901466,6.15186405181885,0.727733850479126,3.05568814277649,2.0,1.0,-0.3865966796875,5.14406204223633,10.0,1982.07556152344,0.5,2007.41613769531,3.12564563751221,0.288675129413605,0.0,124.0,2.19868588447571,1684.88427734375,0.0,0.83555680513382,0.116858467459679,0.878584921360016,0.0,1.62865054607391,0.0,0.0,0.0,0.730296730995178,1.0,465.0,0.0,0.0,0.0,6.48384094238281,0.0481125228106976,0.0,0.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,4.0,19.4255065917969,0.0,3.0,0.0,6.90347480773926,0.0,0.0,3.26778674125671,0.0,5.90347480773926,3.01999998092651,1.38389337062836,8.71275329589844,0.0,0.0,0.0,4.0,0.0,0.566946685314178,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,0.321428567171097,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0173531658947468,1.91421353816986,0.0,0.0,0.0,-0.0043382914736867,1.0,0.0,120.742179870605,2.0,0.0,0.0,-0.00867658294737339,0.5,95.7451095581055,0.0,0.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.8698501586914,0.333333343267441,23.4958324432373,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.566563844680786,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.5574369430542,0.0,0.0,9.0,97.0651168823242,3.27932834625244,3.92000007629395,0.0,19.9695358276367,0.0,0.0,8.15077590942383,0.0,21.9695358276367,252.039993286133,4.82412958145142,47.9086036682129,2.0,0.0,4.0,2.0,0.0,3.20495796203613,7.3284273147583,40.4599990844727,0.0,0.0,81.4804611206055,0.0,0.0,3.6167619228363,88.0,0.0,0.0,3.0,2.12132024765015,0.0,1.89259576797485,0.238225370645523,4.24264049530029,0.0,2.62132024765015,0.0,-0.0544596798717976,2.91421365737915,0.0,602.619079589844,0.0,4.0,0.0,0.0673163533210754,3.0,622.653137207031,0.0,0.0,-0.313291847705841,1.5,0.70710676908493,0.70710676908493,0.0,0.0,0.181322500109673,0.0,0.0,749.134826660156,0.5,653.450317382812,0.0,0.125,0.0,36.0,0.0,225.708770751953,0.0,0.924266219139099,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,48.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.16666667163372,0.0,0.0,7.0,8.90892601013184,0.0745356008410454,4.16666650772095,0.0,7.43902397155762,0.0304290316998959,0.0,4.54816722869873,0.0,7.27274608612061,183.029998779297,2.21677231788635,5.16246128082275,0.0,0.0,3.0,6.0,0.0,1.76414859294891,5.69867038726807,38.6599998474121,0.0,0.0,3.66446256637573,0.0,0.0,0.460573554039001,52.0,0.0,0.0,0.0,0.288675129413605,1.0,0.179500222206116,0.0988028720021248,3.27005553245544,1.0,0.20412415266037,0.0608580633997917,-0.0633709132671356,2.53607535362244,0.20412415266037,183.268737792969,0.0,1.0,0.0,0.0365481041371822,1.13502776622772,170.179931640625,0.0,0.0,-0.0186936315149069,0.61237245798111,0.40824830532074,0.40824830532074,0.0,1.0,-0.00326011050492525,0.40824830532074,0.0,160.31867980957,0.400000005960464,91.6969985961914,0.0,0.0,0.0,24.0,0.0,56.0203437805176,1.0,0.807543456554413,0.0,0.0,2.0,0.0,0.0,0.0,0.5,0.5,0.666666686534882,47.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.283473342657089,0.0,0.0,5.0,12.7127532958984,0.0,2.25,0.0,5.95173740386963,0.0,1.0,4.0481071472168,0.0,5.95173740386963,101.01000213623,2.00889039039612,5.90347480773926,0.0,0.0,2.0,4.0,0.0,1.35799860954285,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,0.684365212917328,18.0,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0495115518569946,2.27005553245544,1.0,0.0,0.0,-0.0277536027133465,1.80209517478943,0.0,201.709381103516,1.0,1.0,0.0,0.00625614169985056,0.81649661064148,177.395156860352,0.0,0.0,-0.00325831468217075,0.0,0.25,0.40824830532074,1.0,0.0,0.0,0.0,0.0,155.535827636719,0.333333343267441,61.1233901977539,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.696769833564758,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.5,19.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.0,4.0,48.0325584411621,0.0,3.0,0.0,8.98476791381836,0.0,0.0,3.82538819313049,0.0,7.9847674369812,52.0200004577637,2.20495796203613,8.86197566986084,1.0,0.0,2.0,4.0,0.0,1.20558726787567,3.41421365737915,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.439155042171478,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.126469030976295,1.91421353816986,0.0,0.0,0.0,-0.0336287319660187,1.0,0.0,138.397537231445,0.0,2.0,0.0,-0.0576647855341434,0.5,109.268714904785,0.0,0.0,0.0280589982867241,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.3463668823242,0.333333343267441,24.1673145294189,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.45955365896225,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,8.7282886505127,0.0,1.89923989772797,15.3900003433228,68.374397277832,14.6585521697998,4.01388883590698,0.0,33.0387916564941,22.8885707855225,2.0,13.168984413147,0.0,73.9143829345703,234.100006103516,6.99517583847046,145.584228515625,2.0,0.0833333358168602,0.0,1.36979782581329,0.588782012462616,7.53335857391357,14.9641017913818,74.5999984741211,0.0,0.0,129.548065185547,0.0,2.0444324016571,7.72673320770264,540.0,4.0,0.0,0.0,9.0721492767334,2.0,5.53736019134521,0.657990097999573,8.45213508605957,0.0,16.669075012207,3.75348925590515,-0.121664300560951,9.30733489990234,29.0289497375488,2100.45629882812,6.0,0.0,2.00239324569702,0.114036560058594,8.54344654083252,2755.24291992188,0.71689248085022,0.0,-0.171507894992828,7.15808343887329,2.56434440612793,3.01980042457581,0.0,0.0,-0.719654262065887,5.76642847061157,2.0,4812.90283203125,0.333333343267441,4915.38671875,3.09830212593079,0.291666656732559,1.0,112.0,1.31312894821167,2932.30615234375,0.0,0.737203598022461,2.61752843856812,2.50982856750488,0.0,1.62865054607391,0.0,0.0,0.0,0.0,0.5,188.0,0.0,0.0,0.0729166641831398,7.18623638153076,0.54183828830719,0.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.27578341960907,0.0,0.0320750139653683,10.5155553817749,14.7199764251709,0.304558366537094,5.77777767181396,0.0,15.6923589706421,0.280080646276474,0.0,7.77350282669067,10.0,18.9971122741699,547.02001953125,4.57136726379395,16.3294811248779,0.0,0.0,0.0,3.59183669090271,0.20412415266037,2.98205089569092,9.63998222351074,24.0599994659424,1.0,0.0,10.9971113204956,2.0,0.144337564706802,1.89875328540802,343.0,0.0,0.0,12.7378730773926,0.866025388240814,0.0,1.18730998039246,0.0307658463716507,6.94948959350586,7.16293048858643,1.18728744983673,0.758903026580811,2.0498780941125e-05,5.58542203903198,1.33742988109589,777.114624023438,0.0,0.0,0.264043152332306,-0.0190107207745314,4.43265295028687,848.119384765625,0.143186122179031,2.0,-0.00110895384568721,3.42303419113159,0.16666667163372,0.40824830532074,0.0,0.0,0.00349704502150416,2.70790815353394,12.0,1019.50439453125,0.444444447755814,855.850769042969,1.28445708751678,0.0,0.0,66.0,0.870790839195251,586.114501953125,0.0,0.343169569969177,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,212.0,0.0,0.0,0.0,0.333333343267441,0.0641500279307365,0.0,0.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.733114063739777,0.0,0.144879311323166,9.2421875,15.1344566345215,1.04772436618805,3.53875231742859,0.0,16.8303699493408,1.22619199752808,0.0,7.52705049514771,7.0,24.660737991333,443.019989013672,4.51230764389038,22.660737991333,0.0,0.078567422926426,0.0,1.546875,0.37359693646431,3.35381817817688,9.54360580444336,39.1599998474121,0.0,1.0,15.9965543746948,0.0,0.648104131221771,2.40076661109924,272.0,0.0,0.0,7.17539262771606,2.1363730430603,0.0,1.74369370937347,0.132152855396271,6.84333658218384,14.3335838317871,3.67258810997009,1.21795058250427,-0.0544534772634506,6.28625202178955,5.36710071563721,896.334106445312,0.0,0.0,0.632470607757568,-0.00991464219987392,5.43360376358032,1072.50122070312,0.369414508342743,1.0,0.00154885556548834,4.78612565994263,0.358413755893707,0.894173979759216,2.0,0.0,-0.0235678181052208,4.15251350402832,10.0,1547.80065917969,0.428571432828903,1362.1806640625,2.7225456237793,0.0,0.0,78.0,1.9376163482666,921.849243164062,0.0,0.828230440616608,0.0548540242016315,0.191638320684433,0.0,0.0,0.0,0.0,0.0,0.0,0.75,166.0,0.0,0.0,0.0255155190825462,5.29611921310425,0.110759600996971,0.0,0.0
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.906187057495117,0.0,0.0,18.0,24.5012474060059,0.80254328250885,8.99173545837402,1.0,20.5707473754883,0.765779078006744,1.0,9.48806381225586,0.0,27.3418636322021,718.099975585938,4.82691526412964,34.495361328125,5.0,0.0,1.0,5.68047332763672,0.0,3.39213800430298,14.2925291061401,163.25,0.333333343267441,0.0,30.858377456665,0.0,0.0,2.09698867797852,645.0,1.0,1.41421353816986,0.200000002980232,3.51761436462402,2.0,0.978321194648743,0.748675048351288,8.38264656066895,3.96671056747437,4.11831283569336,0.486869305372238,-0.212614670395851,6.87061214447021,4.85045528411865,746.938659667969,0.0,1.0,0.21563608944416,-0.118912316858768,5.92870044708252,820.116760253906,0.0790456384420395,0.0,-0.0366232059895992,3.18461728096008,0.508329510688782,1.25867366790771,0.0,0.0,-0.0994823426008224,1.81755936145782,0.0,1026.7890625,0.5,1072.81555175781,1.01757073402405,0.0,4.0,78.0,0.487589716911316,922.999877929688,2.0,0.917738795280457,0.0916609987616539,0.510085582733154,1.0,3.90926790237427,0.0,0.0,0.0,0.0,1.0,251.0,0.0,0.31622776389122,0.0,4.83240985870361,0.0,1.13216090202332,1.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,2.32791471481323,0.0,0.0949643030762672,11.0769233703613,52.3382377624512,3.11297369003296,4.02216053009033,0.0,23.4228706359863,3.9619312286377,0.0,10.0777149200439,0.0,39.1815567016602,100.059997558594,4.947105884552,79.8965454101562,0.0,0.0,0.0,1.77514791488647,0.0370370373129845,3.99298191070557,10.1712083816528,9.22999954223633,0.0,0.0,66.7092361450195,0.0,0.211374327540398,3.61572241783142,220.0,0.0,0.0,0.0,3.48826050758362,0.0,2.03931617736816,0.315867394208908,6.00210618972778,0.0,5.19171476364136,1.01965808868408,-0.0824853256344795,5.36768674850464,7.23896408081055,1081.01147460938,5.0,0.0,0.462954044342041,-0.122935317456722,5.13947534561157,1252.58203125,0.136512726545334,6.0,-0.00238782679662108,3.43868207931519,0.759714424610138,1.09833323955536,0.0,1.0,0.0232048593461514,1.98532402515411,6.0,1754.67395019531,0.333333343267441,1777.88549804688,1.01792728900909,0.0,0.0,64.0,0.34362655878067,1010.91735839844,0.0,0.70567911863327,0.379292339086533,0.601579308509827,1.0,0.0,0.0,0.0,0.0,0.0,0.5,117.0,0.0,0.0,0.0,9.1254653930664,0.015625,1.78549027442932,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,2.77899146080017,0.0,0.106302507221699,10.0833330154419,58.2765197753906,3.65978360176086,3.3950617313385,0.0,23.7104244232178,4.78164720535278,0.0,9.80336093902588,0.0,41.4208488464355,12.0600004196167,4.90168046951294,90.6973724365234,0.0,0.0,0.0,1.5625,0.0370370373129845,4.15168046951294,9.46410179138184,0.0,0.0,0.0,69.986946105957,0.0,0.222222223877907,4.0044116973877,174.0,0.0,0.0,0.0,3.64273452758789,0.0,2.00220584869385,0.189304560422897,5.46410179138184,0.0,4.97606754302979,1.00110292434692,-3.46944695195361e-18,5.154700756073,7.01965713500977,1112.02917480469,6.0,0.0,0.45367643237114,-0.0946522802114487,4.97606754302979,1287.06384277344,0.120535716414452,6.0,-0.0473261401057243,2.87293410301208,0.85042005777359,1.15470051765442,0.0,0.0,3.46944695195361e-18,1.65868926048279,6.0,1797.39135742188,0.200000002980232,1744.31628417969,0.829344630241394,0.0,0.0,60.0,0.222222223877907,845.620544433594,0.0,0.374626159667969,0.482142865657806,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.25,102.0,0.0,0.0,0.0,9.1254653930664,0.015625,0.0,0.0
+InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,1.00370490550995,0.0,0.0610123760998249,19.3263893127441,26.7633590698242,1.31477117538452,10.0957336425781,0.0,26.740701675415,1.40191173553467,0.0,13.7384014129639,2.0,35.0693473815918,1994.06994628906,8.12747287750244,34.9856605529785,1.0,0.144337564706802,4.0,5.78566741943359,0.157617628574371,5.68011045455933,16.6564903259277,98.0899963378906,4.24264049530029,0.0,34.8704147338867,4.0,0.238366767764091,3.81906700134277,1397.0,1.0,0.0,8.09552574157715,2.8916974067688,1.0,2.58819675445557,0.378305703401566,11.1302289962769,13.511736869812,4.59914064407349,1.58435046672821,-0.132344529032707,9.34544086456299,5.54271078109741,1329.02124023438,0.0,6.0,0.916159510612488,-0.0167241096496582,7.46732759475708,1489.8603515625,0.534826934337616,4.0,-0.104807734489441,6.07645511627197,0.479508548974991,1.16873979568481,2.0,1.0,0.123658530414104,3.96109127998352,5.0,1931.37084960938,0.461538463830948,1899.12512207031,2.70529532432556,0.0,5.0,110.0,1.78929078578949,1682.35339355469,0.0,0.781906187534332,0.086197778582573,0.361258983612061,2.0,0.25,0.0,0.0,0.142857149243355,0.40824830532074,0.857142865657806,494.0,0.0,3.04984903335571,0.0360843911767006,5.16923522949219,0.0463488511741161,2.96895217895508,0.0
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.265279024839401,0.0,0.0299908090382814,12.0714282989502,18.5378284454346,0.263820767402649,5.77777767181396,0.0,17.1279373168945,0.180461868643761,1.0,6.79843664169312,2.0,23.1200561523438,218.080001831055,3.40177464485168,18.344783782959,1.0,0.117851130664349,1.0,4.3878116607666,0.151374712586403,2.15172076225281,10.5520420074463,127.430000305176,1.0,0.0,15.0448522567749,1.0,0.243120849132538,1.15478324890137,356.0,1.0,0.365148365497589,1.65096366405487,1.7140154838562,2.0,0.666757762432098,0.42872342467308,6.59222412109375,4.14186000823975,1.81269025802612,0.310281664133072,-0.199100345373154,6.00792503356934,1.80959224700928,505.751129150391,0.0,0.0,0.150962010025978,-0.135763257741928,3.91844439506531,551.054260253906,0.0548231154680252,2.0,0.24694661796093,2.79609513282776,0.213915511965752,1.11237239837646,0.0,0.0,-0.077753022313118,1.77061343193054,0.0,680.2373046875,0.444444447755814,504.855743408203,1.31662976741791,0.0,3.0,64.0,0.619699478149414,423.690490722656,1.0,,0.00878410506993532,0.16666667163372,0.0,0.550321221351624,0.0,0.81649661064148,0.0,0.793700516223907,0.800000011920929,194.0,0.125,0.0,0.0340206921100616,0.825481832027435,0.0348563715815544,0.0,1.0
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,1.01941025257111,0.0,0.122438780963421,12.055401802063,18.4399528503418,1.24023616313934,4.93827152252197,1.0,20.3294811248779,1.33216655254364,2.0,9.4358787536621,7.0,29.2708778381348,689.039978027344,5.40294170379639,28.0218410491943,0.0,0.078567422926426,0.0,2.29072308540344,0.438349395990372,3.99037456512451,11.8280630111694,,0.5,0.0,20.5232849121094,1.0,0.597037613391876,2.90826559066772,504.0,1.0,0.81649661064148,8.56995296478271,2.91859745979309,0.0,1.91006326675415,0.212785378098488,8.25401973724365,11.1945810317993,4.43170309066772,1.25660073757172,-0.186243087053299,7.46725940704346,6.00079965591431,1137.26000976562,0.0,0.0,0.641829133033752,0.120791390538216,6.65260791778564,1344.49487304688,0.386049062013626,4.0,-0.0433683693408966,5.38661098480225,0.454823195934296,1.06423509120941,2.0,0.0,0.0065618297085166,4.36996603012085,7.0,1904.68029785156,0.444444447755814,1751.86865234375,2.74220037460327,0.0,0.0,92.0,2.03851056098938,1277.12622070312,0.0,0.92533951997757,0.102437242865562,0.366024911403656,1.0,0.0,0.0,0.70710676908493,0.0,0.0,0.800000011920929,260.0,0.5,1.2141900062561,0.0279508493840694,4.20685720443726,0.121272623538971,1.67081260681152,0.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.149071201682091,0.0,0.0,8.0,8.7199764251709,0.148442402482033,5.14285707473755,1.0,7.69235849380493,0.0608580633997917,2.0,5.00769138336182,0.0,7.66474103927612,305.019989013672,2.52364754676819,6.66474103927612,0.0,0.0,2.0,5.0,0.0,1.53125381469727,6.40577745437622,29.2600002288818,0.0,1.0,5.33237028121948,0.0,0.0,0.727216303348541,75.0,0.0,0.0,2.94168281555176,0.40824830532074,0.0,0.40618097782135,0.0608960129320621,3.80806040763855,0.0,0.55258584022522,0.105409257113934,-0.0370728150010109,2.68252205848694,0.288675129413605,345.898284912109,0.0,2.0,0.0372678004205227,0.00703534949570894,1.56294882297516,328.680236816406,0.0,0.0,3.09154274873435e-05,1.12993609905243,0.129099443554878,0.288675129413605,0.0,0.0,-0.000503299583215266,0.288675129413605,2.0,321.072082519531,0.5,254.176940917969,0.144337564706802,0.0,0.0,28.0,0.0,179.655151367188,0.0,0.719256699085236,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,1.0,61.0,1.0,3.18108296394348,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,1.05785858631134,0.0,0.114565081894398,12.055401802063,18.9089260101318,1.49037802219391,4.59183692932129,0.0,19.8303699493408,1.90745329856873,0.0,8.93529891967773,7.0,29.660737991333,512.030029296875,5.26230764389038,33.9891052246094,0.0,0.0,0.0,1.96000003814697,0.188411757349968,4.00885343551636,11.9911994934082,60.1599998474121,0.0,1.0,29.6532897949219,0.0,0.421664476394653,2.94919228553772,452.0,2.0,0.0,6.63059282302856,3.28457951545715,2.0,2.11701822280884,0.264831691980362,8.18154048919678,17.832727432251,5.63991785049438,1.51151514053345,-0.0788714662194252,7.57633304595947,9.08463096618652,1161.82775878906,0.0,0.0,0.826553225517273,-0.00414506532251835,6.79351997375488,1406.08703613281,0.472833603620529,5.0,0.00671388627961278,5.83452558517456,0.486962258815765,1.21790635585785,4.0,0.0,-0.147704586386681,5.05256223678589,10.0,2061.103515625,0.5,2140.14892578125,3.33814358711243,0.0,0.0,94.0,2.21820974349976,1607.01538085938,0.0,0.814218044281006,0.100592233240604,0.425380796194077,0.0,0.200000002980232,0.0,0.0,0.0,0.0,1.0,224.0,0.0,0.0,0.0,10.4148330688477,0.0674590393900871,0.0,0.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,1.23224484920502,0.0,0.0762082859873772,15.3900003433228,28.1166439056396,1.48014712333679,6.18549346923828,0.0,29.893159866333,1.45091581344604,0.0,11.0421352386475,5.0,38.7982025146484,814.070007324219,6.40692186355591,37.8885307312012,0.0,0.0,2.0,4.23140478134155,0.151374712586403,5.09433889389038,14.0436058044434,106.349998474121,1.5,1.0,34.2134399414062,1.0,0.309195280075073,3.15368890762329,722.0,0.0,0.0,3.12415194511414,3.43296551704407,2.0,2.12812280654907,0.347420930862427,8.86501026153564,7.8993673324585,5.32456398010254,1.27753162384033,-0.224305689334869,8.93297672271729,6.08337831497192,1372.60510253906,0.0,0.0,0.815415441989899,0.152023047208786,6.21194410324097,1568.55883789062,0.335400491952896,5.0,-0.183246836066246,5.23253726959229,0.870458662509918,2.26496386528015,0.0,0.0,0.144401669502258,3.46826529502869,9.0,2181.29443359375,0.5,2038.53979492188,2.79305267333984,0.20412415266037,0.0,98.0,1.05802440643311,1713.87609863281,0.0,0.508491396903992,0.0830857455730438,0.348461717367172,2.0,0.5,0.0,0.412740916013718,0.25,0.0,1.0,306.0,0.0,1.73987793922424,0.0,2.60639142990112,0.0422115363180637,2.90183520317078,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0481125228106976,0.0,0.0,6.0,7.54893827438354,0.0340206921100616,3.20000004768372,0.0,5.99627590179443,0.0,3.0,3.60095357894897,0.0,6.77074480056763,91.0199966430664,1.55219888687134,3.33209204673767,0.0,0.0,1.0,5.33333349227905,0.0,0.776099443435669,4.99156379699707,26.2999992370605,0.0,0.0,2.33209204673767,0.0,0.0,0.249296993017197,32.0,1.0,0.0,0.0,0.288675129413605,1.0,0.117354027926922,0.249892115592957,2.77005553245544,0.5,0.288675129413605,0.0,-0.149724051356316,2.18252205848694,0.0,146.111511230469,0.0,0.0,0.0,0.0409824810922146,0.866025388240814,129.773406982422,0.0,0.0,-0.0115832202136517,0.577350258827209,0.0833333358168602,0.40824830532074,0.0,1.0,-0.00462126126512885,0.0,0.0,118.43172454834,0.5,70.2119369506836,0.0,0.0,0.0,20.0,0.0,38.9798126220703,0.0,0.983563959598541,0.0,0.0,1.0,0.0,0.0,0.0,0.25,0.5,1.0,31.0,0.0,1.15470051765442,0.0,0.0,0.0,1.15470051765442,1.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.607122421264648,0.0,0.0598527938127518,10.5155553817749,14.7199764251709,0.66037505865097,4.67999982833862,0.0,15.3323707580566,0.709639012813568,0.0,7.77350282669067,8.0,20.6647415161133,547.02001953125,4.47008466720581,18.6647415161133,0.0,0.0,0.0,2.75,0.16666667163372,3.24401688575745,9.96625518798828,52.0400009155273,0.0,2.0,12.3323707580566,0.0,0.262891709804535,2.15470051765442,315.0,0.0,0.0,9.90748405456543,1.75930559635162,0.0,1.35113930702209,0.0307658463716507,6.75402021408081,14.0599384307861,2.1989119052887,0.940455734729767,-0.0100592700764537,6.03990364074707,2.88035488128662,862.495239257812,0.0,0.0,0.453038930892944,-0.0049479310400784,4.7876935005188,973.666687011719,0.220227867364883,4.0,-0.000353586976416409,3.51453518867493,0.359116762876511,0.910683631896973,2.0,0.0,0.00011701703624567,3.00613451004028,10.0,1273.98278808594,0.444444447755814,1134.39038085938,1.83991479873657,0.0,0.0,70.0,1.04034233093262,750.532104492188,0.0,0.760548710823059,0.0277777779847383,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.800000011920929,200.0,0.0,0.0,0.0,1.89484846591949,0.0555555559694767,0.0,0.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.383061289787292,0.0,0.0820131227374077,5.76000022888184,9.77446937561035,0.517322719097137,2.31952667236328,,10.6641836166382,0.391456961631775,0.0,5.13186311721802,4.0,13.9962759017944,252.009994506836,3.17370295524597,9.66418361663818,,0.117851130664349,1.0,0.996539771556854,0.25,2.20618438720703,6.10444784164429,13.1400003433228,0.0,0.0,4.33209180831909,0.0,0.294627815485001,1.6015739440918,79.0,0.0,0.0,6.86171770095825,0.942809045314789,,1.12212014198303,0.145050957798958,4.46632671356201,6.6689920425415,1.5,0.609799146652222,-0.0684775412082672,3.73552012443542,1.41421353816986,446.05419921875,,2.0,0.268060028553009,-0.00928083527833223,3.21632647514343,506.601531982422,0.133440062403679,2.0,0.00477154599502683,2.68676519393921,0.160987630486488,0.333333343267441,1.0,,0.000461352872662246,1.77903914451599,5.0,660.2373046875,0.25,429.914581298828,0.93685632944107,0.0,1.0,46.0,0.560395419597626,172.57861328125,,0.669159293174744,0.0240562614053488,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,70.0,0.0,0.0,0.0510310381650925,1.0,0.0867033451795578,0.0,0.0
+InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,1.03720450401306,0.0,0.238151401281357,9.2421875,15.079963684082,1.59889698028564,3.53875231742859,0.0,16.8309268951416,1.89863610267639,1.0,7.87831497192383,4.0,24.7170867919922,659.030029296875,5.03851079940796,22.4956665039062,0.0,0.078567422926426,1.0,1.546875,0.37359693646431,3.97731804847717,9.54360580444336,48.7700004577637,0.5,0.0,16.1909141540527,2.0,0.648104131221771,3.10871005058289,274.0,1.0,0.0,5.75777912139893,2.13240456581116,0.0,2.41802954673767,0.129421651363373,6.84333658218384,11.6125192642212,3.73455214500427,1.74041140079498,-0.0832652896642685,6.28625202178955,5.21580028533936,973.016479492188,0.0,2.0,0.988661289215088,0.049969632178545,5.42673015594482,1168.96118164062,0.598066389560699,2.0,-0.0392311438918114,4.83833599090576,0.445074915885925,0.894173979759216,1.0,0.0,0.0127981444820762,4.03695344924927,5.0,1693.48645019531,0.428571432828903,1480.2890625,2.77318382263184,0.0,2.0,78.0,1.97690010070801,983.823120117188,0.0,0.710788547992706,0.0875397324562073,0.191638320684433,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.75,171.0,0.0,0.0,0.0416666679084301,5.14592981338501,0.167853087186813,0.0,0.0
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.348036020994186,0.0,0.0,6.0,14.4511604309082,0.0589993596076965,1.63265311717987,0.0,14.6710758209229,0.0,0.0,4.0918550491333,0.0,11.9894685745239,91.0400009155273,2.33734679222107,3.66418385505676,0.0,0.0,0.0,5.33333349227905,0.0,1.84953963756561,5.207106590271,51.75,0.0,0.0,0.0,0.0,0.0,0.643032848834991,28.0,0.0,0.0,0.0,1.06066012382507,2.0,0.0,0.289228469133377,2.56066012382507,0.0,0.353553384542465,0.0,-0.182756021618843,2.91421365737915,0.0,250.134811401367,0.0,0.0,0.0,0.0821986496448517,1.06066012382507,230.853897094727,0.0,0.0,-0.0440568700432777,0.0,0.49255433678627,1.56066012382507,0.0,1.0,0.0,0.0,0.0,284.343719482422,0.333333343267441,97.6103134155273,0.0,0.353553384542465,0.0,24.0,0.0,0.0,0.0,0.557398498058319,0.0,0.0,2.0,0.5,0.0,0.0,0.333333343267441,1.0,0.5,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0481125228106976,0.0,0.0196418557316065,6.125,9.54893779754639,0.0340206921100616,3.11111116409302,0.0,9.32836818695068,0.0196418557316065,1.0,4.7996244430542,0.0,6.99627590179443,268.019989013672,2.7347207069397,6.43865299224854,0.0,0.0,3.0,2.8125,0.102062076330185,1.78147447109222,5.81999111175537,21.7600002288818,0.0,0.0,4.33209180831909,0.0,0.0721687823534012,0.775148153305054,78.0,0.0,0.0,2.40685200691223,0.144337564706802,0.0,0.379045605659485,0.36095342040062,3.9318516254425,2.14913988113403,0.102062076330185,0.192044198513031,-0.178508445620537,2.93915748596191,0.0721687823534012,254.081558227539,0.0,3.0,0.0929462537169456,-0.0636957585811615,1.62417411804199,257.795196533203,0.0277777779847383,0.0,0.0914844796061516,0.971687853336334,0.117851130664349,0.20412415266037,0.0,2.0,-0.0287741497159004,0.55258584022522,1.0,199.315338134766,0.5,160.443862915039,0.348461717367172,0.0,1.0,34.0,0.144337564706802,125.976776123047,0.0,0.861860692501068,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,77.0,0.0,1.51967132091522,0.0,0.0,0.0340206921100616,0.200000002980232,1.0
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.117568746209145,0.0,0.0,8.0,9.49444484710693,0.0831336602568626,5.14285707473755,1.0,8.02445030212402,0.0742212012410164,0.0,5.13148260116577,0.0,8.05202198028564,305.029998779297,2.77543449401855,7.21792840957642,0.0,0.0,2.0,5.0,0.0,1.69678902626038,6.40577745437622,46.3300018310547,0.0,1.0,4.66446256637573,0.0,0.0,0.905259847640991,76.0,0.0,0.0,3.14734530448914,0.492799282073975,1.0,0.3933926820755,0.191603481769562,3.80806040763855,0.0,0.348461717367172,0.219841986894608,-0.126739531755447,2.65564846992493,0.288675129413605,286.040374755859,0.0,3.0,0.0372678004205227,0.0497457943856716,1.74740028381348,272.270477294922,0.0,0.0,-0.0135311232879758,0.75670999288559,0.105409257113934,0.288675129413605,0.0,0.0,-0.00485982652753592,0.492799282073975,0.0,260.468963623047,0.5,200.39958190918,0.144337564706802,0.0,2.0,28.0,0.0,129.017608642578,0.0,0.812377035617828,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,63.0,1.0,1.70914804935455,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.443993330001831,0.0,0.0322748608887196,5.14285707473755,8.13445663452148,0.425282508134842,1.85185182094574,1.0,7.83064794540405,0.129099443554878,1.0,4.47678232192993,0.0,10.2179288864136,214.020004272461,2.5447256565094,5.99627590179443,0.0,0.117851130664349,1.0,0.959999978542328,0.235702261328697,1.9188472032547,5.27602100372314,20.3099994659424,0.0,0.0,0.0,0.0,0.117851130664349,1.30992031097412,40.0,1.0,0.0,2.38110160827637,1.13807117938995,1.0,0.783014297485352,0.196090131998062,3.30453038215637,1.88988161087036,1.04044008255005,0.22266361117363,-0.123544447124004,2.88547134399414,0.471404522657394,277.166259765625,0.0,3.0,0.0322748608887196,0.071790374815464,2.29033637046814,296.414367675781,0.0,0.0,-0.0462909899652004,1.33083724975586,0.22266361117363,0.471404522657394,0.0,0.0,0.0,0.471404522657394,0.0,360.997680664062,0.333333343267441,152.97575378418,0.117851130664349,0.0,2.0,32.0,0.0,0.0,0.0,0.606454730033875,0.0456435456871986,0.16666667163372,1.0,0.0,0.0,0.0,0.0,0.0,0.5,36.0,0.0,1.14471423625946,0.079056940972805,0.0,0.111331805586815,0.5,0.0
\ No newline at end of file
diff --git a/cv/data/csv/RAT_all_pc.csv b/cv/data/csv/RAT_all_pc.csv
index e40a409..24286ad 100644
--- a/cv/data/csv/RAT_all_pc.csv
+++ b/cv/data/csv/RAT_all_pc.csv
@@ -1,512 +1,512 @@
-SMILES,khs.sCl,TopologicalDiameter,nHBDon,AMR,khs.sF,Wlambda1.unity,nAtomLAC,khs.ssBH,Wnu2.unity,khs.ssAsH,khs.ssssPb,KierShape1,AromaticOHGroups,KierShape2,khs.dsN,KierShape3,bpol,khs.sI,WPOL,WK.unity,MDEC-22,MDEN-33,khs.ssSe,MDEC-23,SCH-3,HydrophobicGroups,FNSA-1,khs.sLi,MDEC-24,SCH-4,FractionRotatableBonds,FNSA-2,WT.unity,khs.sGeH3,Weta2.unity,SCH-5,FNSA-3,NumberOfHal,khs.dssSe,Kier1,SCH-6,LogP,WNSA-1,C1SP1,Kier2,SCH-7,WNSA-2,AcidicGroups,C1SP2,khs.ssssB,Kier3,WNSA-3,HeteroCycles,khs.ddssS,C1SP3,khs.ssssC,nAtomP,Weta1.unity,TPSA,khs.ssssSi,khs.sPH2,BCUTc-1h,SO2Groups,RotatableBonds,khs.ssNH,WPSA-1,NumberOfAtoms,BCUTp-1h,VP-0,BCUTw-1h,Zagreb,khs.sssGeH,VP-1,apol,OSOGroups,RPSA,WPSA-2,VP-2,fragC,BCUTc-1l,PPSA-1,khs.ssssSn,WPSA-3,VP-3,PPSA-2,BCUTp-1l,VP-4,PPSA-3,khs.sssSiH,VAdjMat,BCUTw-1l,SP-0,VP-5,geomShape,Weta3.unity,khs.aaSe,SP-1,WD.unity,khs.sssCH,VP-6,khs.sssssAs,THSA,SP-2,nAtom,VP-7,HeavyBonds,SP-3,MLogP,khs.ssssN,Wlambda3.unity,khs.tsC,khs.sBr,RPCG,SC-3,SP-4,HBA1,RHSA,GeometricalRadius,khs.sSH,SC-4,SP-5,MDEC-11,HBA2,MDEN-22,SC-5,SP-6,MDEC-12,PetitjeanNumber,MDEN-23,SC-6,khs.aaaC,SP-7,MDEC-13,khs.sssPbH,MDEC-14,khs.ddssSe,HBD1,khs.ssBe,TopoPSA,VCH-3,khs.ddsN,HBD2,AliphaticOHGroups,WPATH,MDEO-22,VCH-4,XLogP,khs.dSe,topoShape,khs.aaNH,khs.ssO,VCH-5,khs.ssssBe,khs.ssGeH2,nHBAcc,VCH-6,MDEC-44,khs.sSnH3,NumberOfBonds,VCH-7,khs.sNH2,AromaticBonds,FPSA-1,khs.sNH3,khs.tCH,khs.ssS,BasicGroups,khs.sssB,khs.sSeH,FPSA-2,ALogp2,FPSA-3,ATSm1,RPCS,ATSm2,khs.dNH,LipinskiFailures,nRotB,Wnu1.unity,ATSm3,PolarSurfaceArea,SPC-4,khs.ddC,khs.ssPH,nB,ATSm4,SPC-5,khs.ssSnH2,khs.sssdAs,ATSm5,ATSp1,naAromAtom,khs.sAsH2,C4SP3,SPC-6,khs.sssAs,khs.aaN,ATSp2,VC-3,DPSA-1,khs.aaO,ATSp3,VC-4,RNCG,DPSA-2,TopologicalRadius,khs.ssNH2,khs.sOH,khs.dssC,ATSp4,VC-5,DPSA-3,khs.dCH2,ATSp5,khs.sPbH3,VC-6,MDEN-11,ATSc1,MDEN-12,khs.sssN,ATSc2,khs.aaS,MDEN-13,C2SP1,ATSc3,WV.unity,C2SP2,khs.sssP,ATSc4,khs.sssSnH,MDEO-11,khs.aasC,C2SP3,WA.unity,ATSc5,MDEO-12,khs.sssssP,khs.dsssP,MDEC-33,nAromBond,nAtomLC,MDEC-34,C3SP2,khs.dsCH,ALogP,C3SP3,khs.tN,khs.ssSiH2,ECCEN,NO2Groups,ZagrebIndex1,GraphShapeCoefficient,khs.sCH3,MolecularWeight,khs.dO,VPC-4,RNCS,VPC-5,PNSA-1,VPC-6,khs.ssPbH2,PNSA-2,GeometricalDiameter,khs.sssNH,khs.dssS,khs.ssCH2,PNSA-3,khs.ssssGe,khs.aaCH,khs.dS,MolarRefractivity,Wlambda2.unity,khs.aasN,khs.sSiH3
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,5.0,0.0,49.1528015136719,0.0,1.89990245758054e-08,0.0,0.0,0.340376764535904,0.0,,6.69421487603306,0.0,2.93877551020408,0.0,1.38271604938272,8.74565601348877,0.0,12.0,0.244717419147491,11.6786317825317,0.0,0.0,8.59655952453613,0.0,0.0,0.416619420051575,0.0,0.0,0.0,0.0,-0.206873208284378,6.8400502204895,0.0,0.537092626094818,0.0,-0.0230410937219858,0.0,0.0,6.69421482086182,0.16666667163372,2.8398,49.9266738891602,0.0,2.93877553939819,0.235702261328697,-24.7911911010742,0.0,0.0,0.0,1.38271605968475,-2.76118969917297,0.0,0.0,0.0,0.0,10.0,0.486012816429138,0.0,0.0,0.0,0.115228086709976,0.0,0.0,0.0,69.9109344482422,10.0,8.88276863098145,5.61880207061768,12.1501121520996,50.0,0.0,3.40470051765442,22.9343433380127,0.0,0.0,34.714412689209,2.34715056419373,271.0,-0.18704180419445,201.952178955078,0.0,4.33665466308594,1.65868926048279,100.279754638672,6.89796876907349,1.13290584087372,12.527322769165,0.0,4.32192802429199,11.8500003814697,6.81155490875244,0.756600141525269,0.846294403076172,0.54245513677597,0.0,4.96632671356201,1.56556057929993,0.0,0.303561210632324,0.0,346.175689697266,4.08907318115234,18.0,0.153877794742584,11.0,3.46632647514343,2.55999994277954,0.0,4.51185607910156,0.0,0.0,0.125589475035667,0.333333343267441,2.85758924484253,0.0,1.0,0.0,0.0,0.0,2.31649661064148,0.0,0.0,0.0,0.0833333358168602,1.14011943340302,0.0,0.400000005960464,0.0,0.0,2.0,0.70412415266037,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.0,0.0,0.0,3.22399997711182,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0555555559694767,0.0,0.0,11.0,0.0641500279307365,0.0,11.0,0.583380579948425,0.0,0.0,0.0,0.0,0.0,0.0,0.289678782224655,3.7939248085022,0.036187756806612,10.0,2.74217867851257,11.0,0.0,0.0,0.0,2.77761480482752e-09,14.0,0.0,0.942809045314789,0.0,0.0,11.0,12.0,1.5,0.0,0.0,6.0,575.871765136719,10.0,0.0,0.0,1.88561809062958,0.0,0.0,650.17529296875,0.16666667163372,57.7286643981934,0.0,835.183166503906,0.0,0.123182572424412,171.894226074219,1.0,0.0,0.0,0.0,681.418579101562,0.0277777779847383,20.503589630127,0.0,303.666290283203,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.3445262908936,8.0,0.0,0.0,0.0,0.0,0.0,0.0,10.5044765472412,0.0,0.0,0.0,0.0,1.0,11.0,0.0,0.0,2.0,0.0,1.94780004024506,0.0,0.0,0.0,90.0,0.0,50.0,4.0,0.0,120.109996795654,0.0,0.38490018248558,1.64641845226288,0.5,144.223510742188,0.513200223445892,,-71.6144714355469,0.0,0.0,0.0,0.0,-7.97626686096191,0.0,8.0,0.0,43.948,2.32819414138794,0.0,0.0
-InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,0.0,10.0,1.0,26.1991996765137,0.0,,2.0,0.0,,0.0,0.0,13.4320987654321,0.0,5.76,1.0,3.48444444444444,15.7444486618042,0.0,20.0,,1.31037068367004,0.0,0.0,5.87101554870605,0.0,0.0,,0.0,0.0,0.0,0.166666666666667,,,0.0,,0.235702261328697,,0.0,0.0,13.4320983886719,0.287457466125488,3.4424,,0.0,5.76000022888184,0.464041620492935,,0.0,1.0,0.0,3.48444437980652,,2.0,0.0,3.0,0.0,16.0,,,0.0,0.0,0.277924805879593,0.0,3.0,0.0,,17.0,10.2141027450562,9.4703950881958,31.9720726013184,86.0,0.0,5.38387537002563,29.9155502319336,0.0,,,3.9058837890625,353.079986572266,-0.372287660837173,,0.0,,2.50821900367737,,3.43381643295288,1.85244131088257,,0.0,5.08746290206909,11.9962682723999,12.4138488769531,0.960562527179718,,,0.0,8.05855083465576,,0.0,0.578781843185425,0.0,,7.64593553543091,24.0,0.337810784578323,18.0,5.50974941253662,1.57000005245209,0.0,,0.0,0.0,,1.44570577144623,4.50890254974365,5.0,,0.0,0.0,0.0,2.92683410644531,0.0,5.0,0.5,0.25,2.2708842754364,0.458566069602966,0.5,0.338061690330505,0.0,0.0,1.42817711830139,1.34123075008392,0.0,0.0,0.0,1.0,0.0,132.679992675781,0.0,1.0,1.0,1.0,564.0,0.0,0.0,1.75300002098083,0.0,1.0,0.0,0.0,0.113077633082867,0.0,0.0,3.0,0.107108667492867,0.0,0.0,18.0,0.111772589385509,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.101251237094402,,27.3055934906006,,24.2737045288086,0.0,0.0,3.0,,35.7953948974609,132.68,2.53411293029785,0.0,0.0,18.0,27.7674541473389,3.46912670135498,0.0,0.0,31.497220993042,964.811218261719,10.0,0.0,0.0,3.8432080745697,0.0,1.0,1113.06127929688,0.435922205448151,,1.0,1510.98107910156,0.0,,,1.0,0.0,1.0,1.0,1160.01904296875,0.0239986199885607,,0.0,1108.84631347656,0.0,0.0,0.0,0.487411707639694,0.0,0.0,-0.289541035890579,1.0,0.0,0.0,0.0506628677248955,,0.0,0.0,0.0501368045806885,0.0,0.512992799282074,4.0,4.0,,-0.079084500670433,0.75394743680954,0.0,0.0,3.38654565811157,10.0,4.0,0.0,0.0,0.0,0.318199992179871,0.0,0.0,0.0,270.0,1.0,86.0,9.0,1.0,246.182996749878,2.0,0.678539156913757,,0.961624503135681,,0.836791634559631,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,64.0358,,0.0,0.0
-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.0,13.0,2.0,49.9392013549805,0.0,0.775007724761963,2.0,0.0,0.103093601763248,0.0,0.0,16.3718820861678,0.0,7.85204081632653,1.0,5.37890625,24.7861042022705,0.0,22.0,0.394221037626266,3.02566862106323,0.0909090936183929,0.0,7.10510301589966,0.0,0.0,0.42100864648819,0.0,0.0,0.0,0.238095238095238,-0.793099701404572,20.4244937896729,0.0,0.391572415828705,0.235702261328697,-0.0530284568667412,0.0,0.0,16.3718814849854,0.318041384220123,0.2002,148.702713012695,0.0,7.85204076766968,0.419897556304932,-280.12744140625,0.0,1.0,0.0,5.37890625,-18.7299613952637,2.0,0.0,1.0,0.0,10.0,0.442811459302902,71.3256607055664,0.0,0.0,0.278212875127792,0.0,5.0,2.0,204.503128051758,20.0,8.48214435577393,11.06849193573,15.9989767074585,98.0,0.0,5.84202003479004,38.069896697998,0.0,0.120013996958733,385.244750976562,4.28437471389771,916.090026855469,-0.330421835184097,344.10107421875,0.0,14.8833665847778,2.28494334220886,648.220520019531,3.38429713249207,1.39404094219208,25.0430507659912,0.0,5.32192802429199,11.9967241287231,14.5351696014404,0.774913728237152,0.813288390636444,0.616393148899078,0.0,9.54171371459961,1.45077705383301,1.0,0.418258160352707,0.0,522.985534667969,8.77682495117188,35.0,0.229227945208549,21.0,6.30985593795776,1.67999994754791,0.0,17.543851852417,0.0,0.0,0.12481415271759,1.5206207036972,4.72464942932129,4.0,0.879985988140106,0.0,0.0,0.0,3.35837769508362,0.5,4.0,1.65096366405487,0.16666667163372,2.2778594493866,1.5201199054718,0.461538463830948,1.15010142326355,0.0,0.0,1.40636730194092,1.14585161209106,0.0,0.0,0.0,2.0,0.0,,0.0,1.0,2.0,0.0,994.0,0.200000002980232,0.0,2.2260000705719,0.0,0.857142865657806,0.0,1.0,0.0634834766387939,0.0,0.0,5.0,0.0650428757071495,0.0,0.0,21.0,0.0592920705676079,0.0,10.0,0.57899135351181,0.0,0.0,0.0,1.0,0.0,0.0,1.09070885181427,0.695222437381744,0.0421379394829273,24.8978157043457,0.942056834697723,25.1247692108154,0.0,0.0,5.0,0.0379450172185898,34.3656005859375,117.58,2.52706789970398,0.0,0.0,21.0,27.0650539398193,2.96062827110291,0.0,0.0,23.7369327545166,948.643920898438,5.0,0.0,0.0,3.2269389629364,0.0,0.0,1058.93017578125,0.587926506996155,93.8909072875977,1.0,1366.640625,0.0,0.156257629394531,1119.56860351562,1.0,0.0,0.0,1.0,1059.92199707031,0.00878410506993532,56.5584602355957,0.0,979.227478027344,0.0,0.0,0.0,0.573145031929016,0.0,1.0,-0.437883675098419,0.0,0.0,0.0,0.233544304966927,101.223449707031,5.0,0.0,-0.115356504917145,0.0,0.5,2.0,0.0,52.1694450378418,0.0390556156635284,0.816496610641479,0.0,0.0,1.67667174339294,5.0,5.0,0.0,0.0,2.0,-0.83380001783371,0.0,0.0,0.0,416.0,1.0,98.0,12.0,2.0,266.1519947052,2.0,0.579329073429108,3.9961359500885,0.566222429275513,250.210159301758,0.466391086578369,0.0,-471.348052978516,0.0,0.0,0.0,1.0,-31.5154075622559,0.0,2.0,0.0,72.6864,2.10563468933105,0.0,0.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,5.0,8.0,0.0,83.0523986816406,0.0,1.17791056632996,0.0,0.0,0.144430130720139,0.0,0.0,13.4320987654321,0.0,5.32544378698225,0.0,2.56,7.56603479385376,0.0,29.0,0.305602580308914,3.83851957321167,0.0,0.0,12.614465713501,0.0,0.0,0.705972731113434,0.0,0.0,0.0,0.0555555555555556,-0.611736416816711,10.2635440826416,0.0,0.524482369422913,0.0,-0.0798723548650742,5.0,0.0,13.4320983886719,0.12359693646431,6.6206,158.362350463867,0.0,5.32544374465942,0.374108165502548,-137.22346496582,0.0,0.0,0.0,2.55999994277954,-17.9168014526367,0.0,0.0,0.0,0.0,12.0,0.525441467761993,0.0,0.0,0.0,0.142961367964745,0.0,1.0,0.0,65.9555969238281,17.0,11.8445825576782,12.0562181472778,34.9729766845703,88.0,0.0,6.48943424224854,35.3539657592773,0.0,0.0,57.1515579223633,5.27258253097534,257.049987792969,-0.172561705112457,139.257843017578,0.0,4.52390623092651,4.38945341110229,120.669097900391,6.86269426345825,2.48529291152954,9.55171966552734,0.0,5.08746290206909,11.9985237121582,12.5769853591919,1.57658743858337,0.83266407251358,0.527349889278412,0.0,8.01974487304688,1.57727372646332,0.0,0.923287570476532,0.0,473.622161865234,7.36788129806519,22.0,0.493792295455933,18.0,6.67738246917725,2.23000001907349,0.0,7.60326910018921,0.0,0.0,0.141034826636314,1.32092034816742,4.72052145004272,0.0,1.0,0.0,0.0,0.0,3.54300498962402,0.0,0.0,0.0,0.595967054367065,2.27921915054321,0.0,0.5,0.0,0.0,0.0,1.38600671291351,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,484.0,0.0,0.0,4.27099990844727,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0448895953595638,0.0,0.0,18.0,0.147867605090141,0.0,12.0,0.294027268886566,0.0,0.0,0.0,0.0,0.0,0.0,0.254779249429703,18.1399326324463,0.0201673842966557,55.5637664794922,0.660867929458618,27.7586860656738,0.0,0.0,1.0,0.114766448736191,45.5173721313477,0.0,3.80681467056274,0.0,0.0,18.0,75.5591125488281,5.32990312576294,0.0,0.0,51.1818656921387,1508.69165039062,12.0,0.0,0.0,7.59777164459229,0.0,0.0,1767.8701171875,0.89687442779541,-195.106491088867,0.0,2472.03686523438,0.0,0.147448465228081,410.401031494141,1.0,0.0,0.0,0.0,2520.91015625,0.368599057197571,47.3810348510742,0.0,1869.2861328125,0.0,0.0,0.0,0.142714470624924,0.0,0.0,-0.0231912191957235,0.0,0.0,0.0,-0.0690544322133064,45.5124473571777,10.0,0.0,0.0268668755888939,0.0,0.0,7.0,0.0,21.9728851318359,0.0075004892423749,0.0,0.0,0.0,9.33325862884521,12.0,0.0,0.0,2.0,0.0,4.25909996032715,0.0,0.0,0.0,220.0,0.0,88.0,7.0,0.0,321.396991729736,0.0,2.45212435722351,9.13105201721191,2.89048099517822,334.364318847656,3.57990097999573,0.0,-289.73193359375,0.0,0.0,0.0,0.0,-37.8293151855469,0.0,5.0,0.0,76.928,1.48236501216888,0.0,0.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,3.0,1.0,17.0060005187988,0.0,0.431201785802841,0.0,0.0,0.170127391815186,0.0,0.0,3.2,0.0,1.0,0.0,0.326530612244898,8.47524166107178,0.0,2.0,0.279183804988861,0.5,0.0,0.0,2.0,0.288675129413605,0.0,0.266856014728546,0.0,0.0,0.20412415266037,0.2,-0.203615352511406,3.46920323371887,0.0,0.310963600873947,0.0,-0.102068468928337,0.0,0.0,3.20000004768372,0.0,-0.6225,34.5780906677246,0.0,1.0,0.0,-26.3836307525635,0.0,0.0,0.0,0.639999985694885,-13.2256078720093,1.0,0.0,2.0,0.0,0.0,0.427197813987732,140.524520874023,0.0,0.0,0.10469364374876,0.0,1.0,0.0,94.9977493286133,5.0,5.44575548171997,2.84702563285828,15.9977836608887,22.0,0.0,1.65710175037384,10.8847579956055,0.0,0.390382289886475,72.4847793579102,1.13791596889496,101.019996643066,-0.393309623003006,263.9072265625,0.0,8.52631855010986,0.439337313175201,201.365386962891,3.65949654579163,0.105409257113934,23.6864261627197,0.0,3.32192802429199,11.9970207214355,3.69867062568665,0.0,0.607325255870819,0.569364666938782,0.0,2.4318516254425,1.30752611160278,1.0,0.0,0.0,219.441909790039,1.85162401199341,11.0,0.0,5.0,0.985598564147949,1.57000005245209,0.0,2.44779491424561,0.0,0.0,0.275024473667145,0.20412415266037,0.40824830532074,2.0,0.609617710113525,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.7599983215332,0.16666667163372,0.0,1.0,1.0,17.0,0.0,0.117851130664349,-0.861999988555908,0.0,0.5,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.733143985271454,0.0,0.0,0.0,0.0,0.0,0.0,0.55940043926239,0.411650568246841,0.0658017620444298,6.54893827438354,12.2290506362915,5.99627590179443,0.0,0.0,1.0,0.124294184148312,3.66418385505676,32.76,0.20412415266037,0.0,0.0,5.0,3.10656094551086,0.0,0.0,0.0,0.0,108.833946228027,0.0,0.0,0.0,0.0,0.0,0.0,114.96305847168,0.117851130664349,167.848022460938,0.0,65.0820922851562,0.0,0.515052974224091,274.660095214844,1.0,0.0,1.0,0.0,32.9785003662109,0.0,60.4276504516602,0.0,0.0,0.0,0.0,0.0,0.277053087949753,0.0,0.0,-0.100388512015343,0.0,0.0,0.0,-0.0761098116636276,6.84685850143433,0.0,0.0,0.0379717871546745,0.0,0.0,0.0,1.0,2.75469613075256,0.0,0.333333343267441,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.641600012779236,0.0,0.0,0.0,25.0,0.0,22.0,2.0,0.0,68.0309982299805,0.0,0.0527046285569668,26.8426666259766,0.0,96.059211730957,0.0,0.0,-73.2946929931641,0.0,0.0,0.0,2.0,-36.7412261962891,0.0,0.0,0.0,16.8258,0.590206503868103,0.0,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,,8.0,2.0,64.2021026611328,,1.74580943584442,2.0,0.0,0.286750197410583,,,13.4320987654321,0.0,5.32544378698225,,2.29072315558802,16.7164840698242,,31.0,0.138444378972054,6.94562911987305,0.0,,7.5181999206543,0.0,1.0,0.412770450115204,0.0,2.62074136734009,0.0,0.111111111111111,-0.700899481773376,8.93801975250244,,0.461907297372818,0.0,-0.0789926499128342,0.0,,13.4320983886719,0.150174587965012,1.2522,75.1693420410156,0.0,5.32544374465942,0.25716707110405,-127.640327453613,0.0,2.0,0.0,2.29072308540344,-14.3852977752686,1.0,,1.0,1.0,8.0,0.312915295362473,140.755966186523,,,0.371319651603699,0.0,2.0,0.0,106.939971923828,17.0,11.9949417114258,9.29096126556396,15.9969263076782,88.0,,5.26710891723633,33.7275161743164,0.0,0.329838037490845,181.588027954102,3.77830338478088,628.049987792969,-0.34783923625946,250.595916748047,,9.36544322967529,2.96345019340515,425.521148681641,4.33389711380005,1.9982715845108,21.9463481903076,,5.08746290206909,11.8500003814697,12.4662551879883,1.08343553543091,0.65050858259201,0.426647067070007,,8.10822582244873,1.2014696598053,0.0,0.519090533256531,,285.986694335938,7.17953109741211,29.0,0.242734625935555,18.0,6.324462890625,2.23000001907349,,4.62923145294189,0.0,,0.218649342656136,1.29103946685791,5.65824890136719,5.0,0.670161962509155,0.0,,0.0680413842201233,3.53914260864258,0.0,5.0,0.5,0.635379731655121,2.31121063232422,1.63976919651031,0.5,0.0,0.130245730280876,0.0,1.17533838748932,1.17348229885101,,0.5,,2.0,0.0,82.25,0.0,,2.0,2.0,458.0,0.0,0.0,2.11100006103516,,1.0,,,0.0,0.0,,5.0,0.0445750132203102,0.0,,18.0,0.0474097840487957,0.0,6.0,0.587229549884796,0.0,0.0,,0.0,0.0,,0.997137546539307,0.00708964001387358,0.0514275915920734,20.0433826446533,1.51964616775513,19.6610164642334,0.0,0.0,2.0,0.195323973894119,29.570405960083,82.25,3.75820827484131,0.0,,18.0,35.3180313110352,7.24003458023071,,,35.7520942687988,1080.85302734375,6.0,,1.0,8.61607551574707,,,1282.33203125,0.551823198795319,74.4491500854492,,1854.34838867188,0.0441941730678082,0.204258933663368,724.624877929688,1.0,0.0,,3.0,2014.71813964844,0.175469577312469,55.6558837890625,0.0,1560.09875488281,,0.0324090607464314,0.0,0.415953427553177,0.0,,-0.294875830411911,,0.0,0.0,0.26962611079216,54.0722427368164,5.0,,-0.326041221618652,,0.75,1.0,1.0,24.4208507537842,0.146636709570885,0.0,,,2.67269611358643,6.0,2.0,3.03934264183044,1.0,0.0,0.0842000022530556,0.0,,,210.0,0.0,88.0,7.0,1.0,220.142994880676,,1.46950852870941,2.61186099052429,2.1247763633728,176.146759033203,1.86323297023773,,-299.103729248047,0.0,,,1.0,-33.7095375061035,,5.0,,58.317,2.56297898292542,,
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,0.0,11.0,1.0,24.550199508667,0.0,,2.0,0.0,,0.0,0.0,14.409972299169,0.0,6.43786982248521,1.0,3.99583766909469,16.4736557006836,0.0,21.0,,0.965489387512207,0.0,0.0,5.45638656616211,0.0,0.0,,0.0,0.0,0.0,0.210526315789474,,,0.0,,0.235702261328697,,0.0,0.0,14.4099721908569,0.287457466125488,2.2374,,0.0,6.43787002563477,0.474854648113251,,0.0,1.0,0.0,3.99583768844604,,2.0,0.0,5.0,0.0,8.0,,,0.0,0.0,0.277987837791443,0.0,4.0,0.0,,18.0,7.93456888198853,9.23086833953857,16.0000019073486,90.0,0.0,4.83220052719116,29.5843448638916,0.0,,,3.27015781402588,423.089996337891,-0.372495919466019,,0.0,,1.90337264537811,,3.36992383003235,1.14719223976135,,0.0,5.16992521286011,11.9962682723999,13.1209554672241,0.619544267654419,,,0.0,8.55855083465576,,0.0,0.331766486167908,0.0,,7.98758363723755,26.0,0.164282515645027,19.0,5.85727643966675,1.46000003814697,0.0,,0.0,0.0,,1.44570577144623,4.45938396453857,6.0,,0.0,0.0,0.0,3.16453075408936,0.0,6.0,1.04004192352295,0.25,2.37397837638855,0.5,0.454545468091965,0.512992799282074,0.0,0.0,1.44624304771423,1.15627098083496,0.0,0.0,0.0,1.0,0.0,130.470001220703,0.0,1.0,1.0,1.0,685.0,0.25,0.0,1.18900001049042,0.0,0.833333313465118,2.0,0.0,0.0544331036508083,0.0,0.0,3.0,0.0568648241460323,0.0,0.0,19.0,0.0589754469692707,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.408448815345764,,23.3122978210449,,22.9858779907227,0.0,0.0,4.0,,32.6148872375488,130.47,2.61357235908508,0.0,0.0,19.0,26.7286186218262,3.18411183357239,0.0,0.0,24.9544887542725,719.282958984375,5.0,0.0,0.0,3.75722193717957,0.0,2.0,819.378356933594,0.363447725772858,,2.0,1095.91516113281,0.0,,,1.0,0.0,1.0,1.0,861.80712890625,0.0205692183226347,,0.0,805.118530273438,0.0,0.0,0.0,0.610772609710693,0.0,0.0,-0.278917700052261,0.0,0.0,0.0,-0.194182813167572,,0.0,0.0,0.37240868806839,0.0,0.481411129236221,4.0,3.0,,-0.220335140824318,1.17598414421082,0.0,0.0,3.08133912086487,10.0,5.0,0.0,0.0,0.0,-0.639100015163422,0.0,0.0,0.0,313.0,1.0,90.0,10.0,1.0,244.121994972229,2.0,0.508146584033966,,0.526633381843567,,0.457096070051193,0.0,,0.0,0.0,0.0,1.0,,0.0,2.0,0.0,60.2638,,0.0,0.0
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.0,6.0,2.0,44.8168983459473,0.0,1.56430435180664,2.0,0.0,0.315892815589905,0.0,0.0,11.0769230769231,0.0,4.02216066481994,2.0,1.77514792899408,16.7164840698242,0.0,23.0,0.085421547293663,0.5,0.0,0.0,2.38110160827637,0.0,4.0,0.391406983137131,0.0,2.0,0.0,0.153846153846154,-0.57817804813385,6.60382699966431,0.0,0.336299002170563,0.0,-0.0957213938236237,0.0,0.0,11.0769233703613,0.0481125228106976,0.7106,53.0644302368164,0.0,4.02216053009033,0.212378948926926,-78.3856430053711,0.0,2.0,0.0,1.77514791488647,-12.9772872924805,1.0,0.0,2.0,1.0,8.0,0.363137751817703,140.992309570312,0.0,0.0,0.371286273002625,0.0,2.0,0.0,82.5091094970703,13.0,10.7250032424927,7.61131620407104,15.9987058639526,64.0,0.0,4.16708517074585,26.6875152587891,0.0,0.382919907569885,121.88069152832,2.94260811805725,469.049987792969,-0.369977802038193,224.085845947266,0.0,5.34312868118286,2.46625971794128,331.014831542969,4.25452661514282,1.40266084671021,14.5113620758057,0.0,4.70043992996216,11.9962921142578,10.0604782104492,0.438556730747223,0.693322777748108,0.381019085645676,0.0,6.06371450424194,1.08045589923859,0.0,0.218388840556145,0.0,227.210815429688,5.31894159317017,25.0,0.0511667281389236,13.0,4.79122352600098,1.78999996185303,0.0,2.95342111587524,0.0,0.0,0.251325368881226,1.22130084037781,3.9022970199585,5.0,0.617080092430115,0.0,0.0,0.0833333358168602,1.65565967559814,0.25,5.0,0.5,0.537457466125488,1.22610127925873,2.30940103530884,0.5,0.0,0.117851130664349,0.0,0.272165536880493,1.68686532974243,0.0,1.0,0.0,2.0,0.0,,0.0,0.0,2.0,2.0,220.0,0.0,0.0,1.42299997806549,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0125000001862645,0.0,0.0,13.0,0.0339611135423183,0.0,0.0,0.608592987060547,0.0,0.0,0.0,0.0,0.0,0.0,0.899000585079193,0.666998863220215,0.0394112952053547,16.0433826446533,1.50963413715363,14.6610174179077,0.0,0.0,2.0,0.236878454685211,22.570405960083,82.25,3.49267768859863,0.0,0.0,13.0,27.3180313110352,5.97511339187622,0.0,0.0,22.7555408477783,692.318664550781,0.0,0.0,1.0,5.40539932250977,0.0,0.0,795.164123535156,0.567601501941681,79.9685668945312,0.0,1123.52844238281,0.0625,0.234970092773438,543.901794433594,1.0,0.0,2.0,3.0,1155.88635253906,0.120710678398609,49.756275177002,0.0,653.085571289062,0.0,0.025000000372529,0.0,0.408514112234116,0.0,0.0,-0.299251973628998,0.0,0.0,0.0,0.287440985441208,30.2862014770508,0.0,0.0,-0.339137047529221,0.0,0.75,0.0,2.0,14.0444822311401,0.154155761003494,0.0,0.0,0.0,1.5,0.0,2.0,2.0800838470459,0.0,0.0,-0.816699981689453,0.0,0.0,0.0,111.0,0.0,64.0,5.0,2.0,172.098996162415,1.0,1.49885749816895,6.5712308883667,1.90012729167938,144.117279052734,0.969131648540497,0.0,-212.886962890625,0.0,0.0,0.0,2.0,-35.2449150085449,0.0,0.0,0.0,42.921,2.08610129356384,0.0,0.0
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,,5.0,1.0,30.8059005737305,0.0,0.738615930080414,0.0,0.0,0.379179000854492,,,6.125,0.0,3.11111111111111,1.0,1.8,12.1168632507324,,7.0,0.0895136818289757,3.30192732810974,0.0,,0.0,0.0,0.0,0.189733505249023,0.0,0.0,0.0,0.125,-0.11462414264679,4.3929648399353,,0.541264414787292,0.0,-0.0329127460718155,0.0,,6.125,0.102062076330185,0.0539,21.6958637237549,0.0,3.11111116409302,0.0721687823534012,-13.1071720123291,0.0,0.0,0.0,1.79999995231628,-3.76354432106018,1.0,,4.0,0.0,3.0,0.423403382301331,14.4611434936523,0.0,0.0,0.124045446515083,0.0,1.0,1.0,92.6532745361328,8.0,7.02389001846313,4.63110256195068,15.9949169158936,34.0,,2.72213649749756,17.1431369781494,0.0,0.042764775454998,55.9748344421387,1.78531277179718,233.039993286133,-0.313761293888092,273.996063232422,,4.13465261459351,1.20885801315308,165.529876708984,3.20346641540527,0.734680831432343,12.2270746231079,0.0,4.0,11.8999996185303,5.81999111175537,0.446945697069168,0.553078711032867,0.519933938980103,,3.9318516254425,1.48460173606873,0.0,0.0788675099611282,,323.6943359375,2.91228413581848,17.0,0.020412415266037,8.0,2.30209517478943,1.46000003814697,0.0,1.98862886428833,0.0,,0.202220171689987,0.20412415266037,1.59538793563843,3.0,0.957235217094421,0.0,0.0,0.0,1.10517168045044,0.0,3.0,0.25,0.0,0.348461717367172,0.0,0.400000005960464,1.15470051765442,0.0,0.0,0.144337564706802,0.0,,0.0,,1.0,0.0,44.7000007629395,0.0,0.0,0.0,0.0,64.0,0.0,0.0,-0.642000019550323,,0.666666686534882,0.0,0.0,0.0,0.0,,2.0,0.0559016987681389,0.0,,8.0,0.025000000372529,0.0,0.0,0.810266494750977,0.0,0.0,,1.0,0.0,,0.489508152008057,0.237948834896088,0.0361581444740295,9.85443305969238,3.8785457611084,9.5781946182251,0.0,0.0,1.0,0.168136090040207,10.5505771636963,49.28,0.492799282073975,0.0,0.0,8.0,8.35654258728027,0.594861328601837,,,4.02417182922363,299.339477539062,0.0,,0.0,0.492799282073975,,0.0,315.014465332031,0.100000001490116,209.836639404297,0.0,353.282562255859,0.0,0.519317388534546,204.290649414062,1.0,0.0,0.0,0.0,239.568893432617,0.0,23.3567008972168,0.0,72.6786575317383,,0.0,0.0,0.134822562336922,0.0,1.0,-0.061790119856596,,0.0,0.0,-0.030154749751091,12.8512887954712,0.0,0.0,0.0311528146266937,,0.0,0.0,0.0,6.01165914535522,-0.0345791764557362,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.487800002098083,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,106.063998222351,1.0,0.182246178388596,7.50992298126221,0.178445711731911,64.1594314575195,0.128867506980896,,-38.7607841491699,0.0,0.0,,4.0,-11.1296262741089,,0.0,0.0,26.4268,1.66571998596191,0.0,0.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.0,5.0,2.0,42.771598815918,0.0,0.0151864644140005,0.0,0.0,0.42187163233757,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,1.70414201183432,6.75244903564453,0.0,10.0,0.181634157896042,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.436283886432648,0.0,0.0,0.0,0.0,-0.360765278339386,5.80487155914307,0.0,0.576739251613617,0.0,-0.0669857412576675,1.0,0.0,7.11111116409302,0.0680413842201233,1.5044,50.6001091003418,0.0,2.72222232818604,0.20412415266037,-41.8414764404297,0.0,0.0,0.0,1.70414197444916,-7.76899147033691,0.0,0.0,0.0,0.0,8.0,0.386880993843079,41.2628555297852,0.0,0.0,0.0744823962450027,0.0,0.0,0.0,65.3796691894531,9.0,8.60813617706299,5.5206446647644,34.9688529968262,42.0,0.0,2.88233089447021,19.607551574707,0.0,0.121162481606007,54.0627632141113,2.20967483520508,184.029998779297,-0.334154278039932,191.978042602539,0.0,6.0969090461731,1.28393113613129,158.747589111328,5.80192375183105,0.726155757904053,17.902702331543,0.0,4.16992521286011,11.9935512542725,6.85337114334106,0.444296807050705,0.60877937078476,0.518357038497925,0.0,4.19837713241577,1.48197734355927,0.0,0.13738726079464,0.0,299.295166015625,3.87279200553894,16.0,0.00801875349134207,9.0,2.86036610603333,1.78999996185303,0.0,3.34077429771423,0.0,0.0,0.150138646364212,0.760079681873322,1.81676292419434,2.0,0.878837525844574,0.0,0.0,0.0,1.33160018920898,0.0,2.0,0.0,0.16666667163372,0.504473328590393,0.0,0.400000005960464,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,84.0,0.0,0.0,0.409000009298325,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,2.0,0.0240562614053488,0.0,0.0,9.0,0.0550550147891045,2.0,6.0,0.563716113567352,0.0,0.0,0.0,0.0,0.0,0.0,0.466139584779739,0.386013686656952,0.0525687262415886,17.4327297210693,3.33466005325317,11.2841081619263,0.0,0.0,0.0,0.00261615868657827,16.5682163238525,52.04,1.47827804088593,0.0,0.0,9.0,14.9282035827637,1.55802857875824,0.0,0.0,8.72638034820557,496.256896972656,6.0,0.0,0.0,2.07593297958374,0.0,0.0,538.678894042969,0.355648905038834,43.3980598449707,0.0,672.976928710938,0.0,0.364190459251404,281.609100341797,1.0,0.0,0.0,0.0,512.916015625,0.0277777779847383,40.7152328491211,0.0,180.876937866211,0.0,0.0,0.333333343267441,0.0605827607214451,0.0,0.0,-0.0120040671899915,0.0,0.0,0.0,-0.0129032032564282,14.1982984542847,6.0,0.0,-0.00937795545905828,0.0,0.0,3.0,0.0,8.2691822052002,-0.00886305514723063,0.0,0.0,0.0,1.65096366405487,6.0,0.0,0.0,0.0,0.0,-0.621299982070923,0.0,0.0,0.0,67.0,0.0,42.0,4.0,0.0,135.532997131348,0.0,0.48582935333252,7.45477485656738,0.461769163608551,148.579986572266,0.50458174943924,0.0,-122.861518859863,0.0,0.0,0.0,0.0,-22.8125324249268,0.0,3.0,0.0,40.2768,2.44891047477722,0.0,0.0
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,,8.0,0.0,53.2535018920898,0.0,0.41016498208046,2.0,0.0,0.188780039548874,,,10.0833333333333,0.0,5.61224489795918,1.0,4.0,14.7364835739136,,12.0,0.32566910982132,9.56307411193848,0.0,,4.44554471969604,0.0,0.0,0.292009294033051,0.0,0.0,0.0,0.333333333333333,-0.192152470350266,9.39427661895752,,0.487936735153198,0.0,-0.0259795654565096,0.0,,10.0833330154419,0.102062076330185,1.8423,44.8827209472656,0.0,5.61224508285522,0.0721687823534012,-29.5344219207764,0.0,0.0,0.0,4.0,-3.99313855171204,0.0,0.0,1.0,0.0,6.0,0.326709777116776,0.0,0.0,0.0,0.173580422997475,0.0,4.0,0.0,108.820343017578,12.0,8.66844463348389,7.10364055633545,16.0168170928955,52.0,,3.91025257110596,26.8435153961182,0.0,0.0,71.6076431274414,2.69850420951843,444.029998779297,-0.275300800800323,277.567626953125,,5.18852472305298,1.70629465579987,182.649337768555,3.18645310401917,0.976404905319214,13.2343502044678,0.0,4.58496236801147,11.9989995956421,8.81155490875244,0.649025022983551,0.730044305324554,0.56161504983902,,5.8256983757019,1.37626159191132,0.0,0.275388777256012,,392.0498046875,4.59480619430542,24.0,0.132806643843651,12.0,3.48938250541687,2.11999988555908,0.0,7.21065950393677,0.0,,0.0946763977408409,0.492799282073975,2.20015907287598,3.0,1.0,0.0,0.0,0.0,1.70750749111176,0.0,3.0,0.0,0.0,0.857710719108582,1.55299711227417,0.5,1.0,0.0,0.0,0.504431009292603,0.25,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,226.0,0.0,0.0,1.39699995517731,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0320750139653683,0.0,,12.0,0.0226804614067078,0.0,6.0,0.707990705966949,0.0,0.0,0.0,0.0,0.0,,0.465882986783981,2.14183235168457,0.0337568074464798,13.4944448471069,1.63994324207306,13.2458248138428,0.0,0.0,4.0,0.0436611585319042,15.0520219802856,32.67,0.925812005996704,0.0,0.0,12.0,12.9965543746948,0.91561895608902,,,8.83064746856689,561.208374023438,6.0,,0.0,0.977640509605408,,0.0,596.182495117188,0.259272485971451,163.085433959961,0.0,691.960754394531,0.0,0.251741081476212,257.982696533203,1.0,0.0,0.0,0.0,571.095458984375,0.0,23.4196338653564,0.0,378.933258056641,,0.0,0.0,0.0649356469511986,0.0,1.0,-0.0352137945592403,0.0,0.0,0.0,0.0282875541597605,31.1120929718018,5.0,0.0,-0.020195335149765,,0.0,1.0,1.0,16.4727249145508,-0.00795106776058674,0.0,0.0,0.0,0.0,6.0,6.0,0.0,1.0,0.0,1.46350002288818,0.0,0.0,0.0,148.0,0.0,52.0,7.0,1.0,152.111996650696,1.0,0.377151131629944,1.14923000335693,0.342168807983398,114.48218536377,0.321392446756363,,-75.3333435058594,0.0,0.0,0.0,2.0,-10.1852836608887,,5.0,0.0,48.571,1.77345192432404,0.0,0.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,4.0,8.0,0.0,77.7978973388672,0.0,0.668029844760895,2.0,0.0,0.163548812270164,0.0,0.0,14.409972299169,0.0,5.17479191438763,0.0,2.65927977839335,17.6948623657227,0.0,30.0,0.334810793399811,3.96540641784668,0.0,0.0,6.99928522109985,0.0,0.0,0.607453286647797,0.0,0.730296730995178,0.0,0.157894736842105,-0.870475947856903,11.7811079025269,0.0,0.534293353557587,0.0641500279307365,-0.0887386575341225,4.0,0.0,14.4099721908569,0.347716152667999,3.4588,163.342956542969,0.0,5.17479181289673,0.615596115589142,-234.069198608398,0.0,2.0,0.0,2.65927982330322,-23.861644744873,1.0,0.0,2.0,1.0,5.0,0.353316783905029,76.3759307861328,0.0,0.0,0.269728600978851,0.0,3.0,0.0,105.55500793457,18.0,14.4949722290039,12.8249940872192,34.9720077514648,96.0,0.0,7.62444305419922,37.9251365661621,0.0,0.147286430001259,151.259521484375,8.20241355895996,478.079986572266,-0.279619425535202,203.556549072266,0.0,6.08292722702026,6.16645097732544,291.694976806641,6.02031230926514,3.44831490516663,11.7305631637573,0.0,5.16992521286011,11.9985313415527,13.4996356964111,2.69017839431763,0.933929324150085,0.520355045795441,0.0,8.34304141998291,1.40796518325806,3.0,1.70590054988861,0.0,442.177795410156,8.34166049957275,27.0,1.16393792629242,19.0,6.90099382400513,1.67999994754791,0.0,9.18629169464111,0.0,0.0,0.188113421201706,2.13230037689209,4.82265472412109,4.0,0.852713584899902,0.0,0.0,0.20412415266037,4.03859043121338,0.0,4.0,0.0,1.06674861907959,2.42504143714905,0.0,0.5,0.0,0.20412415266037,0.0,1.55934536457062,0.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,0.0,0.0,0.0,0.0,567.0,0.0,0.0,2.76999998092651,0.0,1.0,0.0,0.0,0.0372678004205227,0.0,0.0,3.0,0.184332758188248,0.0,0.0,19.0,0.278502225875854,0.0,0.0,0.392546683549881,0.0,0.0,1.0,0.0,0.0,0.0,0.562516391277313,7.41854190826416,0.0226216930896044,56.8876953125,0.0,31.5867538452148,0.0,0.0,3.0,0.0567034818232059,73.2724914550781,62.68,5.07260036468506,0.0,0.0,19.0,90.4400482177734,5.97718906402588,0.0,0.0,42.1304550170898,1708.55078125,0.0,0.0,0.0,8.53145694732666,0.0,0.0,2025.01196289062,2.80946946144104,-111.440620422363,0.0,2885.89379882812,0.454568654298782,0.194431900978088,743.08349609375,1.0,0.0,0.0,2.0,2677.8310546875,1.65731203556061,57.7463226318359,0.0,2071.3046875,0.0,0.584445416927338,0.0,0.508817732334137,0.0,1.0,-0.194331899285316,0.0,0.0,0.0,-0.0395347066223621,48.729133605957,2.0,0.0,-0.0138863427564502,0.0,0.25,0.0,2.0,25.1238861083984,0.00565024605020881,0.0,0.0,0.0,4.4615421295166,0.0,7.0,1.85053586959839,0.0,2.0,2.72370004653931,2.0,0.0,0.0,235.0,0.0,96.0,7.0,0.0,339.993993759155,2.0,5.94472932815552,5.37108373641968,5.07513189315796,314.997161865234,5.51774215698242,0.0,-451.388519287109,0.0,0.0,0.0,2.0,-46.0157623291016,0.0,0.0,0.0,72.5092,1.92678606510162,0.0,0.0
-InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.0,7.0,4.0,81.9224014282227,0.0,0.105677530169487,0.0,0.0,0.37337738275528,0.0,0.0,14.9173553719008,0.0,5.32525951557093,0.0,2.2032,12.3944835662842,0.0,41.0,0.213695392012596,1.72610878944397,0.0,0.0,12.835376739502,0.0,0.0,0.340834885835648,0.0,0.0,0.0,0.0,-0.664714694023132,12.6377115249634,0.0,0.567382097244263,0.0,-0.0807600766420364,0.0,0.0,14.9173555374146,0.148148149251938,0.790800000000001,129.525787353516,0.0,5.32525968551636,0.510129749774933,-252.60823059082,0.0,0.0,0.0,2.20320010185242,-30.6908512115479,0.0,0.0,0.0,0.0,20.0,0.451051265001297,160.32844543457,0.0,0.0,0.248650923371315,0.0,0.0,0.0,250.499252319336,20.0,10.8376989364624,10.4352989196777,15.9959259033203,112.0,0.0,5.88431596755981,38.6455154418945,0.0,0.260078519582748,488.537231445312,4.64628219604492,776.059997558594,-0.302824527025223,406.350067138672,0.0,24.5880317687988,3.44784903526306,792.485961914062,5.89768743515015,2.49830198287964,39.8857421875,0.0,5.32192802429199,11.8999996185303,14.6019296646118,1.74880015850067,0.664173722267151,0.583716809749603,0.0,9.43042850494385,1.60215020179749,0.0,0.963543474674225,0.0,456.133270263672,9.09147071838379,32.0,0.568590462207794,22.0,8.100341796875,2.33999991416931,0.0,7.81339836120605,0.0,0.0,0.101241655647755,1.77215361595154,7.3269305229187,6.0,0.739921510219574,0.0,0.0,0.0,6.19129323959351,0.0,6.0,0.0,0.64494389295578,3.77655386924744,0.0,0.428571432828903,0.0,0.0,0.0,2.81698250770569,0.0,0.0,0.0,0.0,4.0,0.0,138.220001220703,0.0,0.0,0.0,0.0,670.0,0.0,0.0,-1.60000002384186,0.0,0.75,0.0,0.0,0.0,0.0,0.0,6.0,0.0572916679084301,0.0,0.0,22.0,0.13378694653511,4.0,12.0,0.659165143966675,0.0,0.0,0.0,0.0,0.0,0.0,1.2855396270752,10.8240995407104,0.0647010803222656,22.9888896942139,1.90398037433624,23.3289241790771,0.0,0.0,0.0,0.00836207810789347,36.6578483581543,138.22,4.61717653274536,0.0,0.0,22.0,45.6509590148926,8.6706075668335,0.0,0.0,47.5290069580078,1508.57116699219,12.0,0.0,0.0,14.3914127349854,0.0,0.0,1856.923828125,0.685395419597626,196.238403320312,0.0,2829.77001953125,0.0,0.154761627316475,1202.25708007812,1.0,0.0,0.0,2.0,3168.52270507812,0.165614366531372,89.6712341308594,0.0,2699.17749023438,0.0,0.0,1.00943446159363,0.319388926029205,0.0,0.0,-0.0702592208981514,0.0,0.0,0.0,0.0397100225090981,54.7268295288086,10.0,0.0,-0.111594177782536,0.0,0.200000002980232,8.0,0.0,38.1929359436035,-0.188921749591827,0.0,0.0,0.0,20.4354267120361,12.0,0.0,0.0,4.0,0.0,-3.28999996185303,0.0,0.0,0.0,250.0,0.0,112.0,6.0,0.0,256.17999458313,2.0,1.49564480781555,3.15876746177673,2.1728196144104,210.11164855957,2.8526816368103,0.0,-409.771148681641,0.0,0.0,0.0,0.0,-49.7854957580566,0.0,4.0,0.0,77.3986,4.71863603591919,0.0,0.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,6.0,1.0,45.0453987121582,0.0,1.08737742900848,2.0,0.0,0.280239075422287,0.0,0.0,8.1,0.0,3.40828402366864,0.0,1.99111111111111,19.4472770690918,1.0,10.0,0.147931024432182,0.5,0.0,0.0,2.94168281555176,0.0,0.0,0.386459350585938,0.0,0.0,0.0,0.2,-0.467325061559677,5.74765634536743,0.0,0.551641523838043,0.117851130664349,-0.0775830298662186,1.0,0.0,8.10000038146973,0.151374712586403,0.5437,54.4120941162109,0.0,3.40828394889832,0.267528623342514,-65.7976989746094,0.0,0.0,0.0,1.99111115932465,-10.9234132766724,1.0,0.0,4.0,0.0,0.0,0.504769206047058,94.3653335571289,0.0,0.0,0.170067086815834,0.0,2.0,0.0,86.3843307495117,10.0,11.7190961837769,7.94543743133545,126.904472351074,46.0,0.0,4.50303983688354,25.6507225036621,0.0,0.251487672328949,104.460052490234,4.28472709655762,351.040008544922,-0.417714297771454,230.21794128418,0.0,6.60509967803955,1.93882322311401,278.390502929688,4.20426750183105,1.18412029743195,17.6028728485107,0.0,4.32192802429199,11.9963550567627,7.56047773361206,0.802286446094513,0.485542684793472,0.608690738677979,0.0,4.73638200759888,1.66510152816772,3.0,0.429510623216629,0.0,280.863159179688,4.09142303466797,21.0,0.0621117502450943,10.0,3.10194778442383,1.67999994754791,0.0,3.04956126213074,0.0,0.0,0.173536017537117,0.70412415266037,2.08992266654968,3.0,0.748512327671051,0.0,0.0,0.0,1.28006839752197,0.0,3.0,0.0,0.16666667163372,0.835406422615051,0.447213590145111,0.5,0.0,0.0,0.0,0.136082768440247,1.5,0.0,0.0,0.0,1.0,0.0,38.689998626709,0.0,0.0,1.0,1.0,121.0,0.5,0.0,0.722000002861023,0.0,1.0,0.0,2.0,0.039283711463213,0.0,0.0,3.0,0.050458237528801,0.0,0.0,10.0,0.108646027743816,0.0,0.0,0.613540649414062,0.0,0.0,0.0,0.0,0.0,0.0,0.741922616958618,0.57380622625351,0.0469124093651772,122.962066650391,5.73542451858521,21.2263793945312,0.0,0.0,2.0,0.189186230301857,34.8988609313965,38.69,1.4851268529892,0.0,0.0,10.0,38.2523918151855,1.58329737186432,0.0,0.0,27.2384014129639,649.232971191406,0.0,0.0,0.0,1.59039437770844,0.0,0.0,689.927185058594,1.01856088638306,85.2073822021484,0.0,836.4453125,0.0,0.324988603591919,453.744201660156,1.0,0.0,1.0,0.0,590.442687988281,0.140859037637711,46.7142372131348,0.0,391.256774902344,0.0,0.0,0.0,0.448450475931168,0.0,0.0,-0.232230767607689,0.0,0.0,0.0,-0.0793997123837471,21.0683002471924,0.0,0.0,0.0883279070258141,0.0,0.0,0.0,2.0,9.97946548461914,0.0226432234048843,0.577350258827209,0.0,0.0,1.65096366405487,0.0,3.0,0.0,0.0,0.0,0.757499992847443,0.0,0.0,0.0,89.0,0.0,46.0,5.0,1.0,246.966996192932,0.0,1.12669742107391,11.2914743423462,0.96075040102005,145.010559082031,1.11569237709045,0.0,-175.35368347168,0.0,0.0,0.0,2.0,-29.1113624572754,0.0,0.0,0.0,45.1808,1.61071789264679,0.0,0.0
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.0,9.0,1.0,76.3904037475586,0.0,0.523740470409393,2.0,0.0,0.128086224198341,0.0,0.0,13.005,0.0,5.17479191438763,0.0,2.4,15.8296909332275,0.0,29.0,0.378810375928879,9.72837352752686,0.0,0.0,17.9952964782715,0.0,0.0,0.413260966539383,0.0,0.0,0.0,0.1,-0.470738768577576,15.6340713500977,0.0,0.451553165912628,0.0785674229264259,-0.0439642928540707,0.0,0.0,13.0050001144409,0.37359693646431,3.1085,131.888442993164,0.0,5.17479181289673,0.619346439838409,-150.231948852539,1.0,1.0,0.0,2.40000009536743,-14.030800819397,0.0,0.0,1.0,0.0,16.0,0.189558073878288,87.9644470214844,0.0,0.0,0.227203205227852,0.0,2.0,0.0,187.252380371094,18.0,10.1284475326538,10.0512342453003,15.9959230422974,98.0,0.0,5.87382888793945,37.7723083496094,0.0,0.155709818005562,213.296112060547,4.50619506835938,783.030029296875,-0.301107108592987,331.463836669922,0.0,12.4165134429932,3.32010507583618,377.565032958984,4.40842008590698,2.44508051872253,21.9790287017822,0.0,5.16992521286011,11.8500003814697,12.6983060836792,1.68647444248199,0.839925944805145,0.538561582565308,0.0,8.66470336914062,1.17967283725739,0.0,1.01064896583557,0.0,476.961059570312,8.04429340362549,31.0,0.663553297519684,20.0,7.00023889541626,2.77999997138977,0.0,13.1078214645386,0.0,0.0,0.209171205759048,1.29794895648956,5.66181039810181,2.0,0.844290196895599,0.0,0.0,0.0,4.6181435585022,0.0,3.0,0.0,0.480313450098038,3.27479839324951,1.26940941810608,0.444444447755814,0.0,0.0,0.0,2.62443423271179,1.4816472530365,0.0,0.0,0.0,0.0,0.0,40.5400009155273,0.0,0.0,1.0,0.0,590.0,0.0,0.0,1.75199997425079,0.0,0.800000011920929,0.0,0.0,0.0441941730678082,0.0,0.0,1.0,0.153896108269691,0.0,0.0,20.0,0.218667790293694,0.0,12.0,0.586739063262939,0.0,0.0,0.0,0.0,0.0,0.0,0.668344795703888,0.899841964244843,0.0389060638844967,19.9089260101318,5.2889986038208,21.2179279327393,0.0,0.0,2.0,0.0334999412298203,31.0482978820801,43.37,3.42143082618713,0.0,0.0,20.0,31.4352073669434,5.02519607543945,0.0,0.0,24.660737991333,1214.70654296875,12.0,0.0,0.0,6.83550786972046,0.0,0.0,1457.87768554688,0.564284384250641,98.002197265625,0.0,2120.61108398438,0.0,0.264260560274124,643.497375488281,1.0,0.0,1.0,1.0,1998.58044433594,0.116837978363037,46.8155784606934,0.0,1520.55810546875,0.0,0.0,0.0,0.167921483516693,0.0,1.0,-0.0559106990695,0.0,0.0,0.0,-0.0341699831187725,63.5439109802246,8.0,0.0,0.0136532988399267,0.0,0.333333343267441,5.0,1.0,34.1624221801758,-0.0104576088488102,0.0,0.0,0.0,5.9316611289978,12.0,5.0,0.0,4.0,0.0,0.948599994182587,0.0,0.0,0.0,276.0,0.0,98.0,8.0,1.0,226.169994354248,1.0,1.22168064117432,5.26808834075928,1.7175041437149,233.461654663086,1.9637246131897,0.0,-265.932342529297,0.0,0.0,0.0,1.0,-24.8365497589111,0.0,7.0,0.0,71.211,2.00250911712646,0.0,0.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,17.0,0.0,106.09700012207,0.0,1.59775233268738,7.0,0.0,0.185662925243378,0.0,0.0,26.0357142857143,0.0,15.7889273356401,0.0,10.0535395597858,47.289867401123,0.0,38.0,0.320478707551956,16.3074645996094,0.0,0.0,19.6782150268555,0.0,12.0,0.176405936479568,0.0,0.0,0.0,0.571428571428571,-0.365760058164597,29.753978729248,0.0,0.33144548535347,0.0,-0.0244379080832005,0.0,0.0,26.0357151031494,0.0833333358168602,6.43300000000001,112.554313659668,0.0,15.7889270782471,0.0962250456213951,-233.370101928711,0.0,2.0,0.0,10.053539276123,-15.592399597168,0.0,0.0,6.0,0.0,12.0,0.434010058641434,56.3746757507324,0.0,0.0,0.295188248157501,0.0,16.0,0.0,525.487182617188,28.0,9.83025169372559,18.1681632995605,15.9979391098022,124.0,0.0,10.9991140365601,70.7861328125,0.0,0.0705764144659042,1089.54516601562,7.57551145553589,3600.0400390625,-0.312484472990036,657.866333007812,0.0,17.5187587738037,5.35370397567749,1364.02001953125,5.07698106765747,3.17791032791138,21.9320316314697,0.0,5.80735492706299,11.8900003433228,20.777811050415,2.07339024543762,0.946303427219391,0.549456655979156,0.0,13.5656108856201,1.31491219997406,2.0,1.06930863857269,0.0,742.400329589844,10.5544385910034,66.0,0.457961708307266,28.0,8.48372745513916,3.66000008583069,0.0,22.6320171356201,0.0,0.0,0.141805157065392,1.15181839466095,6.11735105514526,4.0,0.929423570632935,0.0,0.0,0.0,4.73459577560425,0.544508993625641,4.0,0.0,0.248005643486977,2.94688487052917,8.30852031707764,0.470588237047195,0.0,0.0,0.0,1.70861983299255,3.53208184242249,0.0,0.0,0.0,0.0,0.0,52.5999984741211,0.0,0.0,0.0,0.0,2388.0,0.200000002980232,0.0,7.65399980545044,0.0,0.888888895511627,0.0,2.0,0.0,0.0,0.0,4.0,0.0277777779847383,0.0,0.0,28.0,0.0277777779847383,0.0,6.0,0.823594093322754,0.0,0.0,0.0,0.0,0.0,0.0,1.70763981342316,0.59382438659668,0.027457082644105,31.0978755950928,0.133787423372269,29.9925518035889,0.0,2.0,16.0,0.0536987781524658,37.5414886474609,52.6,2.93108129501343,0.0,0.0,28.0,42.6492881774902,4.20715475082397,0.0,0.0,43.9776573181152,1593.48608398438,6.0,0.0,0.0,5.50676584243774,0.0,0.0,1729.32397460938,0.635919213294983,516.957702636719,0.0,2116.28857421875,0.0,0.150228843092918,1656.18005371094,1.0,0.0,0.0,2.0,2239.41625976562,0.0448895953595638,41.4524230957031,0.0,2128.32373046875,0.0,0.0,0.0,0.544975399971008,0.0,0.0,-0.3643958568573,0.0,0.0,0.0,0.196051120758057,399.522155761719,4.0,0.0,-0.035453774034977,0.0,0.200000002980232,2.0,8.0,170.010711669922,-0.322182655334473,1.26491105556488,0.0,0.0,5.00828838348389,6.0,11.0,0.0,2.0,0.0,-0.770600020885468,2.0,0.0,0.0,690.0,0.0,124.0,16.0,4.0,352.259990692139,2.0,1.36898148059845,0.513401627540588,1.51242673397064,140.908645629883,1.42923772335052,0.0,-292.159973144531,0.0,0.0,0.0,10.0,-19.5203895568848,0.0,4.0,0.0,113.619,5.52421092987061,0.0,0.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.0,9.0,4.0,64.4610977172852,0.0,1.21802365779877,0.0,0.0,0.130397588014603,0.0,0.0,10.5155555555556,0.0,4.68,0.0,2.5344,16.2648983001709,0.0,17.0,0.323859423398972,4.25141477584839,0.0,0.0,9.28654956817627,0.0,0.0,0.335901111364365,0.0,0.0,0.0,0.133333333333333,-0.484520047903061,11.6605806350708,0.0,0.488263219594955,0.117851130664349,-0.0562401935458183,0.0,0.0,10.5155553817749,0.234708055853844,1.6779,66.1071395874023,0.0,4.67999982833862,0.359116762876511,-95.3561401367188,0.0,0.0,0.0,2.53439998626709,-11.0683717727661,1.0,0.0,1.0,0.0,7.0,0.468987941741943,66.9453735351562,0.0,0.0,0.119251184165478,0.0,2.0,2.0,130.698226928711,14.0,10.5310735702515,8.5506534576416,31.9720726013184,70.0,0.0,5.53479862213135,32.4751014709473,0.0,0.150904476642609,188.525466918945,4.40403032302856,659.049987792969,-0.302564024925232,294.612548828125,0.0,11.9703054428101,3.40361046791077,424.963409423828,5.46138477325439,2.51868653297424,26.9827842712402,0.0,4.80735492706299,11.8500003814697,9.96625518798828,1.50659394264221,0.613473117351532,0.51430344581604,0.0,6.79202508926392,1.47155463695526,2.0,0.904206097126007,0.0,376.68212890625,5.86735773086548,28.0,0.471527725458145,15.0,4.88631916046143,1.89999997615814,0.0,8.92204475402832,0.0,0.0,0.0993306338787079,0.826132595539093,3.66984391212463,4.0,0.849095523357391,0.0,0.0,0.0,2.75011658668518,0.0,5.0,0.5,0.0833333358168602,1.85044085979462,0.0,0.444444447755814,0.0,0.0,0.0,0.997713088989258,0.0,0.0,0.0,0.0,3.0,0.0,105.199996948242,0.0,0.0,1.0,0.0,316.0,0.0,0.0,-0.528999984264374,0.0,0.800000011920929,0.0,0.0,0.144337564706802,0.0,0.0,4.0,0.172115340828896,0.0,0.0,15.0,0.193159401416779,2.0,11.0,0.664098918437958,0.0,0.0,1.0,0.0,0.0,0.0,0.957928478717804,0.0240250006318092,0.0608230642974377,21.5677051544189,2.24793720245361,19.3642997741699,0.0,0.0,2.0,0.104456521570683,27.0876274108887,105.2,1.79574406147003,0.0,0.0,15.0,22.1403484344482,2.40597558021545,0.0,0.0,17.3366813659668,1016.06811523438,6.0,0.0,0.0,2.81221532821655,0.0,0.0,1159.12255859375,0.471288859844208,145.597564697266,0.0,1536.21325683594,0.0,0.209673345088959,639.909851074219,1.0,0.0,0.0,0.0,1226.01843261719,0.0340206921100616,51.9324798583984,0.0,940.0625,0.0,0.0,0.111111111938953,0.133217498660088,1.15470051765442,0.0,-0.104584738612175,0.0,0.0,0.0,0.0515047647058964,54.4697303771973,5.0,0.0,-0.00813751015812159,0.0,0.0,2.0,1.0,26.2853546142578,0.00181239494122565,0.0,0.0,0.0,2.18224716186523,6.0,2.0,0.0,1.0,0.0,-0.155000001192093,0.0,0.0,0.0,199.0,0.0,70.0,8.0,0.0,196.193998336792,0.0,0.969276964664459,4.95266246795654,1.34551644325256,149.01496887207,1.3109050989151,0.0,-214.946426391602,0.0,0.0,0.0,1.0,-24.9496974945068,0.0,4.0,0.0,59.7725,1.52051162719727,0.0,0.0
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.0,13.0,2.0,102.843399047852,0.0,1.6326322555542,0.0,0.0,0.108515158295631,0.0,0.0,18.7810650887574,0.0,8.13148283418554,0.0,4.0656,33.8073463439941,0.0,39.0,0.368089109659195,2.40337419509888,0.0,0.0,11.2818155288696,0.0,0.0,0.213083893060684,0.0,0.0,0.0,0.192307692307692,-0.402315229177475,24.2352390289307,0.0,0.499102771282196,0.0962250456213951,-0.0402689315378666,0.0,0.0,18.7810649871826,0.315235257148743,3.7654,106.703918457031,0.0,8.13148307800293,0.642931520938873,-201.463424682617,0.0,1.0,0.0,4.06559991836548,-20.1650772094727,2.0,0.0,3.0,0.0,9.0,0.382911324501038,92.953483581543,0.0,0.0,0.144396513700485,0.0,5.0,2.0,394.056213378906,24.0,11.8265419006348,14.632926940918,31.9720726013184,126.0,0.0,8.38192462921143,52.5286521911621,0.0,0.13135626912117,744.001892089844,6.5065655708313,1657.06994628906,-0.349710166454315,556.856506347656,0.0,22.3907947540283,4.83308792114258,1051.37866210938,4.86896228790283,3.47943186759949,31.6413230895996,0.0,5.58496236801147,11.8900003433228,17.267219543457,2.28589010238647,0.897500991821289,0.575254797935486,0.0,11.5284070968628,1.45726895332336,1.0,1.43611574172974,0.0,614.690612792969,10.2978897094727,45.0,0.881629109382629,26.0,9.13009738922119,2.55999994277954,0.0,19.9727172851562,0.0,0.0,0.0763495489954948,1.67072820663452,7.33065891265869,5.0,0.868643760681152,0.0,0.0,0.0,5.54295110702515,0.855542063713074,5.0,0.814325273036957,0.472201973199844,3.82479858398438,3.27204895019531,0.461538463830948,0.0,0.0,0.0,2.61286687850952,6.7122049331665,0.0,0.0,0.0,1.0,0.0,93.4100036621094,0.0,0.0,1.0,0.0,1419.0,0.0909090936183929,0.0,-0.0810000002384186,0.0,0.857142865657806,0.0,2.0,0.0360843911767006,0.0,0.0,4.0,0.113149493932724,0.0,0.0,26.0,0.189652025699615,0.0,16.0,0.786916136741638,0.0,0.0,0.0,0.0,0.0,0.0,1.48574495315552,0.0519840009510517,0.0447136126458645,33.5311241149902,0.0,34.2214508056641,0.0,0.0,5.0,0.0673660412430763,46.4125518798828,96.31,4.33941173553467,0.0,0.0,26.0,51.0500640869141,6.55996513366699,0.0,0.0,45.5007095336914,1831.62060546875,12.0,0.0,0.0,8.71617889404297,0.0,1.0,2151.85913085938,0.881479382514954,406.068969726562,0.0,3052.03735351562,0.0,0.184827923774719,1336.07458496094,1.0,0.0,0.0,0.0,3004.08813476562,0.151469692587852,60.137393951416,0.0,2507.6748046875,0.0,0.0,0.0,0.588057518005371,0.0,0.0,-0.277344197034836,0.0,0.0,0.0,-0.0490234531462193,199.418807983398,8.0,0.0,-0.0712273344397545,0.0,0.0,7.0,0.0,89.4278106689453,0.132629066705704,0.308606714010239,0.0,0.0,7.65446805953979,12.0,3.0,0.0,2.0,0.0,0.228000000119209,0.0,0.0,0.0,513.0,0.0,126.0,12.0,4.0,326.271994590759,1.0,1.83377695083618,3.9372398853302,2.49008822441101,150.787551879883,2.80936861038208,0.0,-284.695983886719,0.0,0.0,1.0,1.0,-28.496072769165,0.0,4.0,0.0,93.1562,2.62989091873169,0.0,0.0
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,1.0,2.0,0.0,11.5198001861572,1.0,0.327227175235748,0.0,0.0,0.279485702514648,0.0,0.0,3.0,0.0,2.0,0.0,0.0,3.80941390991211,0.0,0.0,0.12405513972044,0.0,0.0,0.0,0.0,0.0,0.0,0.604390025138855,0.0,0.0,0.0,0.0,-0.219006448984146,1.47549772262573,0.0,0.466689437627792,0.0,-0.102571479976177,2.0,0.0,3.0,0.0,1.1522,29.2449073791504,0.0,2.0,0.0,-10.5971689224243,0.0,0.0,0.0,0.0,-4.96317529678345,0.0,0.0,0.0,0.0,0.0,0.400000005960464,49.3738594055176,0.0,0.0,0.222844421863556,0.0,0.0,0.0,19.1425685882568,3.0,4.49873495101929,2.21896457672119,34.9693794250488,6.0,0.0,1.06904494762421,5.83058595657349,0.0,0.224455669522285,6.93649101257324,0.303045749664307,10.0200004577637,-0.225774377584457,87.0229339599609,0.0,2.37931180000305,0.0,31.5335845947266,2.91849851608276,0.0,10.8164529800415,0.0,2.58496260643005,11.999472618103,2.70710682868958,0.0,0.441765785217285,0.335638403892517,0.0,1.41421353816986,1.20232784748077,0.0,0.0,0.0,170.597671508789,0.70710676908493,5.0,0.0,2.0,0.0,1.35000002384186,0.0,0.735889971256256,0.0,0.0,0.522070586681366,0.0,0.0,0.0,0.775544345378876,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.38199996948242,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.395609974861145,0.0,0.0,0.0,0.0,0.0,0.0,0.143353015184402,0.600624978542328,0.0491720587015152,12.2147979736328,16.6975288391113,4.533522605896,0.0,0.0,0.0,0.221774101257324,4.66901445388794,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,44.1005363464355,0.0,0.0,0.0,0.0,0.0,0.0,30.7144584655762,0.0,-45.925666809082,0.0,11.5047273635864,0.0,0.623035907745361,79.7087707519531,1.0,0.0,0.0,0.0,0.0,0.0,33.3792610168457,0.0,0.0,0.0,0.0,0.0,0.161535024642944,0.0,0.0,-0.105048194527626,0.0,0.0,0.0,0.0242806822061539,2.2540123462677,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.679212033748627,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.774999976158142,0.0,0.0,0.0,6.0,0.0,6.0,1.0,0.0,66.4619979858398,0.0,0.0,30.7616882324219,0.0,132.948608398438,0.0,0.0,-48.1751861572266,0.0,0.0,0.0,1.0,-22.5628070831299,0.0,0.0,0.0,11.828,0.412380516529083,0.0,0.0
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,0.0,11.0,2.0,88.3620986938477,0.0,1.3898389339447,2.0,0.0,0.199826449155807,0.0,0.0,15.5232,1.0,5.25,0.0,2.11111111111111,26.236967086792,0.0,46.0,0.270050495862961,12.3649597167969,0.0,0.0,21.3989067077637,0.0,4.0,0.258372515439987,0.0,6.78693008422852,0.0,0.0,-0.379641771316528,13.0167751312256,0.0,0.524933218955994,0.0721687823534012,-0.0467959716916084,0.0,0.0,15.5232000350952,0.459775775671005,3.6126,75.7499923706055,1.0,5.25,1.06862235069275,-111.303871154785,0.0,0.0,0.0,2.11111116409302,-13.7197046279907,0.0,0.0,1.0,2.0,7.0,0.349053055047989,95.0811538696289,0.0,0.0,0.131191223859787,0.0,0.0,0.0,217.43132019043,22.0,12.0185880661011,13.1785202026367,15.995924949646,130.0,0.0,8.50334453582764,52.8070335388184,0.0,0.175600722432137,319.484497070312,7.79806137084961,1939.02001953125,-0.376630336046219,401.563262939453,0.0,14.1092462539673,7.10047435760498,590.040283203125,5.04074144363403,5.82190704345703,26.0576763153076,0.0,5.45943164825439,11.8900003433228,15.5351696014404,4.50700235366821,0.850805461406708,0.439411550760269,0.0,10.4831123352051,1.31339776515961,3.0,3.24103736877441,0.0,446.381042480469,10.2627420425415,46.0,2.38859844207764,25.0,9.77254295349121,3.44000005722046,0.0,9.02584075927734,1.0,0.0,0.14821857213974,2.3372950553894,8.03020572662354,2.0,0.824399292469025,0.0,0.0,0.227062076330185,6.55419063568115,0.25,2.0,0.0,1.22124040126801,5.0547513961792,4.58493947982788,0.454545468091965,0.0,0.448623448610306,0.0,3.95161271095276,2.30957436561584,0.0,2.14913988113403,0.0,2.0,0.0,40.4599990844727,0.0,0.0,2.0,1.0,941.0,0.0,0.0,3.49300003051758,0.0,0.833333313465118,0.0,0.0,0.0721687823534012,0.0,0.0,1.0,0.347061187028885,1.0,0.0,25.0,0.712453961372375,0.0,6.0,0.741627514362335,0.0,1.0,0.0,0.0,0.0,0.0,1.08971643447876,2.29068231582642,0.0481246449053288,23.5489387512207,3.1936469078064,25.6641845703125,0.0,0.0,0.0,0.106772899627686,41.6604614257812,40.46,6.61532211303711,0.0,0.0,25.0,48.3246421813965,10.8521718978882,0.0,0.0,37.328369140625,1874.59851074219,6.0,0.0,1.0,14.6849966049194,0.0,0.0,2345.3486328125,1.56142044067383,261.664306640625,0.0,3711.65356445312,0.141590550541878,0.256248772144318,795.601928710938,1.0,0.0,2.0,0.0,3939.37255859375,0.726252615451813,51.3959274291992,0.0,3001.29565429688,0.0,0.199757739901543,0.0,0.14064534008503,0.0,0.0,-0.0505571849644184,0.0,0.0,1.0,-0.0219985377043486,85.2827758789062,4.0,0.0,0.00659458059817553,0.0,0.100000001490116,3.0,6.0,39.636646270752,0.0084612900391221,0.0,0.0,0.0,6.63197565078735,6.0,2.0,3.32753610610962,2.0,0.0,1.51349997520447,4.0,0.0,0.0,399.0,0.0,130.0,10.0,1.0,272.217992782593,0.0,4.29852485656738,4.53915309906006,7.0228099822998,139.898956298828,9.25261974334717,0.0,-205.561676025391,0.0,0.0,0.0,6.0,-25.338249206543,0.0,3.0,0.0,86.5066,2.6010959148407,0.0,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,6.0,3.0,0.0,41.8779983520508,0.0,1.01569628715515,2.0,0.0,0.284958332777023,0.0,0.0,8.0,0.0,1.75,0.0,2.22222222222222,2.51999998092651,0.0,9.0,0.0725714564323425,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.142857142857143,-0.662360489368439,3.56451725959778,0.0,0.500000417232513,0.0,-0.110393412411213,6.0,0.0,8.0,0.0,3.7268,92.8682174682617,0.0,1.75,0.0,-61.5122337341309,0.0,0.0,0.0,2.22222232818604,-10.2520389556885,0.0,0.0,2.0,2.0,0.0,0.49996629357338,0.0,0.0,0.0,0.357137441635132,0.0,1.0,0.0,0.0,8.0,12.6744661331177,7.80336046218872,34.9739570617676,38.0,0.0,3.65168023109436,16.6000003814697,0.0,0.0,0.0,5.55798292160034,7.05999994277954,-0.136371359229088,0.0,0.0,0.0,2.89285707473755,0.0,8.03598403930664,0.0,0.0,0.0,4.0,11.998706817627,7.0,0.0,0.592920899391174,0.884060978889465,0.0,3.25,1.88402760028839,0.0,0.0,0.0,304.742858886719,4.5,8.0,0.0,7.0,2.25,1.01999998092651,0.0,1.53308212757111,0.0,0.0,0.5,2.5,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.333333343267441,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.0,0.0,0.0,3.88199996948242,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.4000768661499,0.0,54.2765197753906,0.0,18.7104244232178,0.0,0.0,1.0,0.284946382045746,69.986946105957,0.0,4.5,0.0,0.0,7.0,78.4147796630859,1.5,0.0,0.0,0.0,708.911071777344,0.0,0.0,0.0,0.0,0.0,0.0,771.783020019531,3.38643431663513,-304.742858886719,0.0,998.993408203125,0.728931486606598,0.16666667163372,201.849624633789,1.0,0.0,0.0,0.0,581.665893554688,3.7193877696991,33.6416053771973,0.0,0.0,0.0,2.81159281730652,0.0,0.292480915784836,0.0,0.0,-0.109680347144604,0.0,0.0,0.0,-0.146240457892418,9.29221057891846,0.0,0.0,0.109680347144604,0.0,0.0,0.0,0.0,4.1460394859314,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,3.37639999389648,0.0,0.0,0.0,34.0,0.0,38.0,2.0,0.0,236.739994049072,0.0,6.56038331985474,8.48928165435791,2.47959184646606,304.742858886719,0.0,0.0,-201.849624633789,0.0,0.0,0.0,0.0,-33.6416053771973,0.0,0.0,0.0,40.58,1.01573896408081,0.0,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,7.0,1.0,33.7461013793945,0.0,1.0683798789978,4.0,0.0,0.262685984373093,,,10.0,0.0,5.76,1.0,7.0,13.5080699920654,,8.0,0.163572207093239,2.38110160827637,0.0,,1.65096366405487,0.0,0.0,0.309964329004288,0.0,0.0,0.0,0.555555555555556,-0.285986185073853,5.74754905700684,,0.517853379249573,0.0,-0.075319878757,0.0,,10.0,0.0,-0.8703,40.5543365478516,0.0,5.76000022888184,0.0,-37.4171447753906,1.0,1.0,0.0,7.0,-9.85451316833496,0.0,0.0,1.0,0.0,3.0,0.413169264793396,114.885108947754,0.0,0.0,0.25894421339035,0.0,5.0,0.0,90.2811584472656,10.0,7.06697511672974,5.77945756912231,16.0169315338135,38.0,,2.92729997634888,20.0739307403564,0.0,0.317614942789078,83.2972030639648,1.96019756793976,271.049987792969,-0.331559538841248,249.594100952148,,6.18680810928345,1.01174747943878,230.286056518555,3.1184720993042,0.499932050704956,17.1042442321777,0.0,4.32192802429199,11.9989995956421,7.98312759399414,0.210909992456436,0.437176257371902,0.566798031330109,,4.66390228271484,1.49782061576843,0.0,0.112309105694294,,246.826782226562,3.83817052841187,20.0,0.0123475287109613,9.0,2.17532134056091,1.46000003814697,0.0,3.16936874389648,0.0,,0.280604749917984,0.696923434734344,1.07868528366089,4.0,0.6823850274086,0.0,0.0,0.0,0.581224262714386,0.0,5.0,0.0,0.0,0.485702246427536,1.04004192352295,0.428571432828903,1.0,0.0,0.0,0.16666667163372,0.200000002980232,,0.0,,0.0,0.0,69.9700012207031,0.0,0.0,1.0,0.0,146.0,0.0,0.0,-0.377000004053116,,0.75,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.69003564119339,0.0,0.0,0.0,0.0,0.0,,0.636656045913696,0.242950409650803,0.0472869277000427,13.0433835983276,7.06853723526001,10.910008430481,0.0,0.0,5.0,0.185884416103363,12.4906749725342,72.8,0.781474411487579,0.0,0.0,9.0,9.66073799133301,0.55258584022522,,,7.32864665985107,313.257110595703,0.0,,0.0,0.34552201628685,,0.0,309.374664306641,0.205971077084541,137.476318359375,0.0,320.277740478516,0.0,0.359317004680634,333.730651855469,1.0,0.0,1.0,1.0,250.010055541992,0.0,44.3483390808105,0.0,182.89128112793,,0.0,0.0,0.254600375890732,0.0,1.0,-0.126329034566879,0.0,0.0,0.0,0.0493883118033409,20.6441135406494,0.0,0.0,-0.0204417463392019,,0.650697648525238,0.0,2.0,9.78424453735352,-0.0723515152931213,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,-0.492900013923645,0.0,0.0,0.0,98.0,0.0,38.0,6.0,1.0,136.065997123718,2.0,0.203378573060036,12.7911748886108,0.143810361623764,112.117790222168,0.0786566063761711,,-103.444602966309,0.0,0.0,0.0,3.0,-27.2440948486328,,0.0,0.0,33.3525,1.50980055332184,0.0,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,,4.0,2.0,34.1668014526367,,8.32010812246153e-07,0.0,0.0,0.442321747541428,,,6.125,2.0,2.52,,1.48760330578512,6.559241771698,,8.0,0.16825857758522,3.96540641784668,0.0,,4.29827976226807,0.0,0.0,0.438904255628586,0.0,0.0,0.0,0.0,-0.391917139291763,5.00473308563232,,0.584676504135132,0.0,-0.0990786254405975,0.0,,6.125,0.0833333358168602,1.0978,48.9898719787598,0.0,2.51999998092651,0.16666667163372,-43.7452354431152,0.0,0.0,0.0,1.48760330677032,-11.0590162277222,0.0,,0.0,0.0,8.0,0.153908848762512,146.625411987305,,,0.126760989427567,0.0,0.0,,62.6287117004395,8.0,6.95473098754883,4.20382833480835,15.9982585906982,36.0,,2.27456378936768,16.164758682251,0.0,0.438875168561935,55.9239616394043,1.48871433734894,140.020004272461,-0.382762879133224,187.458541870117,,7.42110061645508,0.881731867790222,167.390060424805,4.70625352859497,0.464163094758987,22.2126350402832,,4.0,11.9963550567627,5.98312759399414,0.259390205144882,0.462202519178391,0.563982427120209,,3.80453038215637,1.30256772041321,0.0,0.0496903993189335,,187.46826171875,3.23902487754822,14.0,0.00555555569007993,8.0,2.54033637046814,1.89999997615814,,2.79102993011475,0.0,,0.244030743837357,0.471404522657394,1.50166130065918,2.0,0.561124861240387,0.0,,0.0,1.02437734603882,0.0,2.0,0.0,0.16666667163372,0.333333343267441,0.0,0.25,0.0,0.0,0.0,0.0833333358168602,0.0,,0.0,,2.0,0.0,40.4599990844727,0.0,,2.0,0.0,60.0,0.0,0.0,1.08299994468689,,0.333333343267441,,,0.0,0.0,,0.0,0.0277777779847383,0.0,,8.0,0.0248451996594667,,6.0,0.561095714569092,0.0,0.0,,0.0,0.0,,0.501027345657349,0.076839841902256,0.0664862468838692,9.54893779754639,9.45810222625732,8.66418361663818,,0.0,0.0,1.66244802812798e-07,11.3283681869507,40.46,1.13807117938995,0.0,,8.0,10.1028366088867,1.04044008255005,,,2.66418385505676,310.432037353516,6.0,,0.0,1.13807117938995,,,331.359985351562,0.129099443554878,40.8234024047852,,393.240386962891,0.0,0.400645881891251,298.327087402344,1.0,,,0.0,277.594329833984,0.0166666675359011,55.3141746520996,0.0,60.4979057312012,,0.0,0.0,0.121545106172562,0.0,,-0.0249763056635857,,0.0,0.0,-0.0598856881260872,11.1832513809204,6.0,,0.0249763056635857,,0.333333343267441,2.0,0.0,6.1785135269165,-0.000886865018401295,0.0,,,1.0,6.0,0.0,0.0,0.0,0.0,0.277200013399124,0.0,,,54.0,0.0,36.0,3.0,0.0,104.063997268677,,0.206806227564812,13.246940612793,0.16243277490139,146.635131835938,0.137870818376541,,-130.937026977539,0.0,,,0.0,-33.1015434265137,,4.0,,29.7716,2.21370220184326,,
-InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.0,13.0,2.0,99.7536010742188,0.0,2.15231323242188,5.0,0.0,0.3143090903759,0.0,0.0,23.280612244898,0.0,9.66686496133254,0.0,4.95074380165289,41.6174163818359,0.0,45.0,0.171090930700302,4.49389934539795,0.0,0.0,12.5630760192871,0.0,2.0,0.258686244487762,0.0,1.00943446159363,0.0,0.321428571428571,-0.677351891994476,17.3243465423584,0.0,0.436918556690216,0.19245009124279,-0.0403980277478695,0.0,0.0,23.2806129455566,0.383276641368866,1.3419,158.493270874023,0.0,9.66686534881592,0.594116032123566,-415.003631591797,0.0,2.0,0.0,4.95074367523193,-24.7512817382812,2.0,0.0,8.0,1.0,5.0,0.428058236837387,100.766120910645,0.0,0.0,0.29699581861496,0.0,9.0,0.0,454.192138671875,27.0,10.6537790298462,16.767162322998,16.0008068084717,138.0,0.0,9.4694938659668,61.7825813293457,0.0,0.128734737634659,1189.2705078125,7.65508651733398,2779.07006835938,-0.413351386785507,580.257568359375,0.0,18.271167755127,5.6417179107666,1519.36413574219,4.9495849609375,3.62765455245972,23.3425102233887,0.0,5.75488758087158,11.996150970459,20.353006362915,1.82625269889832,0.584754049777985,0.61745810508728,0.0,12.6221523284912,1.48243486881256,4.0,1.16705667972565,0.0,681.976135253906,11.7646322250366,58.0,0.780718088150024,28.0,10.2597179412842,2.89000010490417,0.0,9.72683334350586,0.0,0.0,0.113335512578487,2.46021509170532,7.22895383834839,6.0,0.871265232563019,0.0,0.0,0.0962250456213951,4.14679431915283,1.39262914657593,6.0,0.0,1.49619376659393,3.14630675315857,4.42018032073975,0.461538463830948,0.0,0.260491460561752,0.0,2.45596694946289,7.87068605422974,0.0,1.28846752643585,0.0,3.0,0.0,96.3000030517578,0.0,0.0,3.0,2.0,1953.0,0.200000002980232,0.0,0.904999971389771,0.0,0.857142865657806,0.0,2.0,0.127240225672722,0.0,0.0,7.0,0.225366085767746,0.0,0.0,28.0,0.301487296819687,0.0,0.0,0.741313755512238,0.0,0.0,0.0,1.0,0.0,0.0,1.94107854366302,0.222029432654381,0.0298214517533779,32.0068016052246,0.0,31.1552925109863,0.0,0.0,9.0,0.124236330389977,47.1987838745117,97.5,7.19047498703003,0.0,0.0,28.0,54.3528060913086,10.1089773178101,0.0,0.0,47.5783386230469,1697.35424804688,0.0,0.0,0.0,10.0242471694946,0.0,0.0,1977.16955566406,1.3501250743866,377.77294921875,0.0,2803.11279296875,0.0372678004205227,0.14866216480732,2049.55615234375,1.0,0.0,2.0,4.0,2717.208984375,0.470562428236008,54.963752746582,0.0,2305.40551757812,0.0,0.060145765542984,0.0,0.830437839031219,0.0,1.0,-0.424937665462494,0.0,0.0,0.0,-0.018900953233242,216.940185546875,2.0,0.0,0.0220991708338261,0.0,1.04591155052185,0.0,4.0,85.6195220947266,-0.0283710695803165,1.77620780467987,0.0,0.0,7.24357318878174,0.0,12.0,2.57647395133972,2.0,2.0,0.471199989318848,2.0,0.0,0.0,554.0,0.0,138.0,12.0,5.0,350.220991134644,2.0,3.07395648956299,3.71721482276917,3.78436970710754,202.484634399414,3.11620116233826,0.0,-530.191955566406,0.0,0.0,0.0,4.0,-31.6212406158447,0.0,0.0,0.0,98.5425,5.44519996643066,0.0,0.0
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.0,8.0,0.0,84.1917037963867,0.0,1.4107301235199,2.0,0.0,0.226350337266922,0.0,0.0,14.9173553719008,0.0,6.01171875,0.0,2.72,20.2941055297852,0.0,34.0,0.250334858894348,9.68753623962402,0.0,0.0,18.7352771759033,0.0,0.0,0.343021392822266,0.0,0.0,0.0,0.136363636363636,-0.405619621276855,13.2417526245117,0.0,0.377088755369186,0.0785674229264259,-0.0484243221580982,0.0,0.0,14.9173555374146,0.363402307033539,3.1572,86.8676071166992,0.0,6.01171875,0.623909473419189,-102.720138549805,0.0,2.0,0.0,2.72000002861023,-12.2630977630615,0.0,0.0,2.0,0.0,17.0,0.244677603244781,73.4303283691406,0.0,0.0,0.211797565221786,0.0,3.0,0.0,166.374923706055,20.0,10.9869832992554,11.5122690200806,15.9959239959717,108.0,0.0,6.60754251480103,42.6258964538574,0.0,0.145917415618896,196.736785888672,5.01062250137329,989.030029296875,-0.280809313058853,330.612701416016,0.0,8.18628978729248,3.69674801826477,390.946441650391,4.90061712265015,2.91090154647827,16.2674236297607,0.0,5.32192802429199,11.8999996185303,14.2756567001343,1.92537701129913,0.916110217571259,0.49615466594696,0.0,9.59222412109375,1.11792099475861,0.0,1.1491014957428,0.0,429.8017578125,8.93194484710693,35.0,0.746712982654572,22.0,7.3015193939209,3.0,0.0,8.83374691009521,0.0,0.0,0.178123235702515,1.48877549171448,6.89478397369385,3.0,0.854082584381104,0.0,0.0,0.0,5.19998979568481,0.25,3.0,0.0,0.502291202545166,3.65280485153198,2.62908172607422,0.5,0.0,0.0,0.0,2.8314642906189,3.995924949646,0.0,0.0,0.0,0.0,0.0,37.3800010681152,0.0,0.0,0.0,0.0,733.0,0.0,0.0,2.67700004577637,0.0,1.0,0.0,0.0,0.0441941730678082,0.0,0.0,3.0,0.150477677583694,0.0,0.0,22.0,0.222629010677338,0.0,12.0,0.656978607177734,0.0,0.0,0.0,0.0,0.0,0.0,0.776871085166931,1.67780208587646,0.0323258899152279,21.9089260101318,0.470545768737793,23.1627388000488,0.0,0.0,3.0,0.106536515057087,34.4358558654785,37.38,3.550696849823,0.0,0.0,22.0,35.8269233703613,6.73499441146851,0.0,0.0,37.2655754089355,1443.34301757812,12.0,0.0,0.0,8.92454242706299,0.0,0.0,1746.09008789062,0.637813568115234,157.99333190918,0.0,2573.46508789062,0.0,0.23662705719471,595.067260742188,1.0,0.0,0.0,2.0,2599.70703125,0.160414382815361,40.6360969543457,0.0,2291.22631835938,0.0,0.0,0.0,0.300285905599594,0.0,1.0,-0.157956093549728,0.0,0.0,0.0,0.075736828148365,93.7614517211914,8.0,0.0,-0.106043800711632,0.0,0.25,5.0,1.0,43.167552947998,0.0587508380413055,0.0,0.0,0.0,8.72006130218506,12.0,7.0,0.0,4.0,0.0,1.29530000686646,0.0,0.0,0.0,276.0,0.0,108.0,7.0,2.0,250.191993713379,2.0,1.44852340221405,8.35619926452637,2.28156542778015,172.619369506836,2.64270901679993,0.0,-204.120803833008,0.0,0.0,0.0,1.0,-24.3686714172363,0.0,7.0,0.0,78.525,2.99727535247803,0.0,0.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,,7.0,1.0,61.0769004821777,,1.0589017868042,0.0,0.0,0.15740379691124,,,9.55102040816327,1.0,4.48148148148148,,2.26843100189036,10.9320697784424,,17.0,0.298433035612106,12.4071960449219,0.0,,11.3998241424561,0.0,0.0,0.365511953830719,0.0,0.0,0.0,0.0714285714285714,-0.318802714347839,9.50948619842529,,0.284387916326523,0.0,-0.0387565940618515,0.0,,9.55102062225342,0.185395404696465,3.0592,65.8949584960938,0.0,4.48148155212402,0.190371423959732,-57.4741630554199,0.0,0.0,0.0,2.26843094825745,-6.98708820343018,0.0,,0.0,0.0,13.0,0.275157243013382,62.5618324279785,,,0.0926062166690826,0.0,1.0,,114.386322021484,13.0,9.63482570648193,7.14336585998535,15.9949178695679,64.0,,4.21164083480835,28.5899295806885,0.0,0.147344574332237,99.7687530517578,2.88317441940308,420.010009765625,-0.359803706407547,269.400726318359,,9.65422344207764,1.9888436794281,234.973678588867,5.38322877883911,1.3354606628418,22.7374649047852,,4.70043992996216,11.8500003814697,9.09601211547852,0.861140131950378,0.728019118309021,0.547459423542023,,6.37700986862183,1.10700452327728,0.0,0.345625728368759,,362.033599853516,5.32368564605713,23.0,0.18893301486969,14.0,4.43315410614014,2.67000007629395,,6.95375537872314,0.0,,0.249726191163063,0.538451671600342,3.60758376121521,1.0,0.852655410766602,0.0,,0.0,2.79330086708069,0.0,1.0,0.0,0.164266422390938,1.37313032150269,0.0,0.428571432828903,0.0,0.0,0.0,0.885919213294983,0.0,,0.0,,1.0,0.0,20.2299995422363,0.0,,1.0,0.0,240.0,0.0,0.0,2.57100009918213,,0.75,,,0.0,0.0,,0.0,0.0598527938127518,0.0,,14.0,0.0423489958047867,0.0,12.0,0.634488046169281,0.0,0.0,,0.0,0.0,,0.553406059741974,3.43175625801086,0.0535508915781975,13.7744693756104,9.28660869598389,14.3320922851562,,0.0,1.0,0.111352153122425,18.6641845703125,20.23,1.44017744064331,0.0,,14.0,17.9962768554688,2.34362530708313,,,13.9962759017944,761.106994628906,12.0,,0.0,3.05891346931458,,,861.534057617188,0.220051839947701,114.206031799316,,1113.91076660156,0.0,0.412481009960175,370.335876464844,1.0,0.0,,0.0,1015.08331298828,0.0426901616156101,39.1933364868164,0.0,706.953125,,0.0,0.0,0.0548681356012821,0.0,,-0.0177934914827347,,0.0,0.0,-0.00858548190444708,39.8880805969238,10.0,,-0.00100874260533601,,0.0,3.0,0.0,19.3569240570068,-4.63296273665037e-05,0.0,,,2.38110160827637,12.0,0.0,0.0,2.0,0.0,1.85249996185303,0.0,,,151.0,0.0,64.0,6.0,0.0,160.130995750427,,0.491756230592728,10.4665689468384,0.650328814983368,155.194702148438,0.685604989528656,,-135.362182617188,0.0,,,0.0,-16.4558715820312,,9.0,,53.5428,1.49682927131653,,
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.0,5.0,0.0,36.4939994812012,0.0,0.229727327823639,0.0,0.0,0.283414274454117,0.0,0.0,6.125,0.0,3.11111111111111,0.0,1.8,8.29924201965332,0.0,7.0,0.254272520542145,4.94145393371582,0.0,0.0,3.49413561820984,0.0,0.0,0.367618501186371,0.0,0.0,0.0,0.125,-0.197908014059067,5.19482088088989,0.0,0.472223252058029,0.0,-0.0563254877924919,1.0,0.0,6.125,0.102062076330185,1.8204,49.7362442016602,0.0,3.11111116409302,0.0721687823534012,-26.7755851745605,0.0,2.0,0.0,1.79999995231628,-7.62044906616211,1.0,0.0,1.0,0.0,6.0,0.130828961730003,27.1256885528564,0.0,0.0,0.117882013320923,0.0,1.0,0.0,85.5568466186523,8.0,8.31212997436523,5.09761476516724,34.9693794250488,34.0,0.0,2.91575193405151,17.8407573699951,0.0,0.0737467631697655,46.0596618652344,1.76216542720795,140.020004272461,-0.263703584671021,232.603881835938,0.0,5.4447546005249,1.18570220470428,125.222671508789,5.51820087432861,0.635264992713928,14.8026857376099,0.0,4.0,11.9985628128052,5.81999111175537,0.346842378377914,0.795129299163818,0.553927481174469,0.0,3.9318516254425,1.15697968006134,0.0,0.104142971336842,0.0,340.696411132812,2.91228413581848,14.0,0.0398409552872181,8.0,2.30209517478943,1.89999997615814,0.0,3.49280738830566,0.0,0.0,0.155686259269714,0.20412415266037,1.59538793563843,1.0,0.926253259181976,0.0,0.0,0.0,1.10517168045044,0.0,1.0,0.0,0.0,0.348461717367172,0.0,0.400000005960464,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.377000004053116,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0248451996594667,0.0,0.0,8.0,0.0175682101398706,0.0,6.0,0.632381498813629,0.0,0.0,0.0,0.0,0.0,0.0,0.340443581342697,0.0777852088212967,0.0402441471815109,16.0727424621582,3.58530688285828,10.2841081619263,0.0,0.0,1.0,0.0442223772406578,11.2841081619263,12.89,0.492799282073975,0.0,0.0,8.0,11.2358455657959,0.594861328601837,0.0,0.0,7.39401006698608,378.303131103516,6.0,0.0,0.0,0.492799282073975,0.0,1.0,392.944763183594,0.117851130664349,97.3856735229492,0.0,439.270172119141,0.0,0.489779651165009,198.017608642578,1.0,0.0,0.0,0.0,318.197357177734,0.0,35.5204429626465,0.0,117.465454101562,0.0,0.0,0.0,0.128436282277107,0.0,0.0,-0.0649667978286743,0.0,0.0,0.0,0.0126920975744724,12.6592044830322,2.0,0.0,-0.046887319535017,0.0,0.0,1.0,0.0,6.28303050994873,0.050220463424921,0.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,0.0,0.278899997472763,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,121.525997161865,0.0,0.254376620054245,13.2856111526489,0.237054884433746,135.218200683594,0.149319648742676,0.0,-72.7949371337891,0.0,0.0,0.0,1.0,-20.7177581787109,0.0,4.0,0.0,33.794,1.47228646278381,0.0,0.0
-InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.0,9.0,6.0,64.421501159668,0.0,1.03044676780701,0.0,0.0,0.198687136173248,0.0,0.0,13.9591836734694,0.0,5.41311134235172,0.0,2.49215792320173,28.9269332885742,0.0,30.0,0.287826210260391,0.843432664871216,0.0,0.0,7.08457851409912,0.0,0.0,0.318399608135223,0.0,0.0,0.0,0.0952380952380952,-0.831833183765411,12.2364492416382,0.0,0.51952064037323,0.19245009124279,-0.0913028419017792,0.0,0.0,13.9591836929321,0.454530030488968,-0.8317,112.755355834961,0.0,5.41311120986938,0.808083415031433,-294.578369140625,0.0,0.0,0.0,2.49215793609619,-32.3332176208496,3.0,0.0,4.0,0.0,4.0,0.475363403558731,169.383575439453,0.0,0.0,0.147440418601036,0.0,2.0,3.0,241.376205444336,19.0,11.0386629104614,11.1769514083862,31.972677230835,104.0,0.0,6.84737682342529,41.075065612793,0.0,0.284635454416275,630.606079101562,5.6267409324646,1258.08996582031,-0.393296986818314,405.613250732422,0.0,24.0890998840332,4.33593511581421,1059.6826171875,4.31329727172852,3.27443957328796,40.4797897338867,0.0,5.24792766571045,11.9984607696533,13.568549156189,2.04104924201965,0.934294581413269,0.578567743301392,0.0,9.09655570983887,1.57345175743103,6.0,1.35427641868591,0.0,425.705963134766,8.49987030029297,38.0,0.760173320770264,21.0,7.32745742797852,1.57000005245209,0.0,8.77477741241455,0.0,0.0,0.0804756805300713,1.50166130065918,6.4482626914978,7.0,0.715364575386047,0.0,1.0,0.0,4.59021759033203,0.0,8.0,1.14471423625946,0.393228679895401,3.52473711967468,0.0,0.444444447755814,1.19055080413818,0.0,0.0,2.28035736083984,0.0,0.0,0.0,0.0,5.0,0.0,154.220001220703,0.0,0.0,5.0,2.0,671.0,0.0,0.0,-0.757000029087067,0.0,0.800000011920929,0.0,1.0,0.108260184526443,0.0,0.0,8.0,0.20024074614048,0.0,0.0,21.0,0.313969641923904,0.0,10.0,0.681600391864777,0.0,0.0,0.0,0.0,0.0,0.0,1.78071129322052,2.14886283874512,0.0680230259895325,29.2511005401611,1.88532376289368,25.660005569458,1.0,1.0,2.0,0.0842112600803375,40.1263198852539,158.84,3.59046268463135,0.0,0.0,21.0,41.2104454040527,6.02878427505493,0.0,0.0,40.1584091186523,1373.50537109375,0.0,0.0,0.0,7.78564262390137,0.0,0.0,1654.8076171875,0.838446617126465,216.136962890625,0.0,2422.205078125,0.0,0.150420859456062,1554.69787597656,1.0,0.0,2.0,1.0,2214.43139648438,0.177353382110596,94.8131561279297,0.0,1876.48706054688,0.0,0.0,0.0,0.653517544269562,1.10520946979523,1.0,-0.380833715200424,0.0,0.25,0.0,0.119103193283081,67.1000900268555,0.0,0.0,-0.21305239200592,0.0,0.25,0.0,4.0,32.8806457519531,0.263420313596725,0.666666686534882,0.0,0.0,7.26615476608276,0.0,1.0,0.0,0.0,0.0,-1.46589994430542,0.0,0.0,0.0,292.0,0.0,104.0,8.0,0.0,270.208996772766,0.0,1.82831072807312,4.38662672042847,2.62056612968445,189.476287841797,2.96916842460632,0.0,-495.015228271484,0.0,0.0,0.0,3.0,-54.333366394043,0.0,0.0,0.0,66.605,2.43122482299805,0.0,0.0
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,4.0,0.0,24.3743000030518,0.0,0.268837302923203,0.0,0.0,0.378519773483276,0.0,,6.125,0.0,2.52,1.0,1.25,8.86482810974121,,7.0,0.163668096065521,1.0,0.0,,1.0,0.0,0.0,0.394694894552231,0.0,0.0,0.0,0.125,-0.293974071741104,3.84477519989014,0.0,0.373945355415344,0.117851130664349,-0.0819263383746147,0.0,,6.125,0.201184466481209,0.0579,39.9939422607422,0.0,2.51999998092651,0.16666667163372,-29.7880268096924,0.0,0.0,0.0,1.25,-8.30149364471436,1.0,0.0,2.0,0.0,6.0,0.33347287774086,84.8644485473633,0.0,0.0,0.428372502326965,0.0,1.0,0.0,61.3348121643066,8.0,6.47050809860229,4.03338575363159,16.0061416625977,36.0,0.0,2.11933207511902,12.5531721115112,0.0,0.2665995657444,45.6829948425293,1.31916093826294,88.0500030517578,-0.309486895799637,192.681793212891,,4.09180212020874,0.837936818599701,143.512008666992,3.06512117385864,0.459378451108932,12.8542957305908,0.0,4.0,11.9888429641724,5.98312759399414,0.106544405221939,0.564639210700989,0.44004762172699,,3.84253525733948,1.14746582508087,0.0,0.025000000372529,,233.457336425781,3.07651543617249,12.0,0.00340206897817552,8.0,2.56349611282349,1.24000000953674,0.0,2.12061429023743,0.0,,0.48702672123909,0.402368932962418,1.82872819900513,5.0,0.733400404453278,0.0,0.0,0.0,0.664557635784149,0.0,5.0,0.0,0.117851130664349,0.25,0.0,0.5,1.0,0.0,0.0,0.0833333358168602,0.0,,0.0,,0.0,0.0,58.9700012207031,0.0,0.0,0.0,0.0,61.0,0.0,0.0,-0.323000013828278,,1.0,0.0,1.0,0.0456435456871986,0.0,0.0,3.0,0.0390463136136532,0.0,,8.0,0.0166666675359011,0.0,0.0,0.605305075645447,0.0,0.0,0.0,0.0,0.0,,0.450839400291443,0.113366886973381,0.0403814539313316,11.0433835983276,4.68679809570312,10.2421007156372,0.0,0.0,1.0,0.0699227675795555,13.2655143737793,58.97,1.06903564929962,0.0,0.0,8.0,9.60148525238037,1.40829122066498,,,4.88103008270264,216.992462158203,0.0,0.0,0.0,0.735702276229858,,0.0,236.928314208984,0.107978478074074,67.0418167114258,0.0,289.521301269531,0.0,0.402633428573608,237.090347290039,1.0,0.0,0.0,1.0,148.8271484375,0.0117851132526994,38.9332313537598,0.0,45.0775375366211,,0.0,0.0,0.346346616744995,0.0,1.0,-0.255623072385788,0.0,0.0,0.0,0.192991003394127,8.72198104858398,0.0,0.0,-0.156677961349487,,0.25,0.0,0.0,4.04752540588379,0.0461367107927799,0.70710676908493,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.336699992418289,0.0,0.0,0.0,51.0,0.0,36.0,3.0,0.0,112.043997764587,2.0,0.205973833799362,9.99882507324219,0.200123250484467,125.639984130859,0.0596225038170815,,-93.5783538818359,0.0,0.0,0.0,2.0,-26.0789375305176,0.0,0.0,0.0,21.6292,1.45532333850861,0.0,0.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,2.0,1.0,20.3145999908447,0.0,0.174584671854973,2.0,0.0,0.287276655435562,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,7.74603509902954,0.0,0.0,0.245258405804634,0.0,0.0,0.0,0.0,0.0,0.0,0.401735305786133,0.0,0.0,0.0,0.0,-0.178542643785477,3.33311676979065,0.0,0.564017474651337,0.0,-0.062484547495842,0.0,0.0,4.0,0.0,0.9134,39.2492141723633,0.0,1.33333337306976,0.0,-17.4434719085693,0.0,1.0,0.0,,-6.1046895980835,0.0,0.0,1.0,0.0,2.0,0.2192362844944,39.3189964294434,0.0,0.0,0.109367303550243,0.0,0.0,0.0,58.4499778747559,4.0,7.7129545211792,3.34164071083069,31.972677230835,12.0,0.0,1.42082035541534,10.853964805603,0.0,0.125793129205704,25.9768390655518,1.25623059272766,52.0200004577637,-0.298427104949951,186.998825073242,0.0,4.54547214508057,0.0,83.1076126098633,5.37799692153931,0.0,14.5423135757446,0.0,3.0,11.9986572265625,3.5773503780365,0.0,0.857484340667725,0.666223466396332,0.0,1.73205077648163,1.44947719573975,0.0,0.0,0.0,273.249694824219,1.73205077648163,9.0,0.0,3.0,0.0,1.46000003814697,0.0,2.20100545883179,0.0,0.0,0.421717315912247,0.577350258827209,0.0,2.0,0.874206840991974,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,62.6500015258789,0.0,0.0,2.0,0.0,9.0,0.0,0.0,0.742999970912933,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.598264694213867,0.0,0.0,0.0,0.0,0.0,0.0,0.265885919332504,0.30869135260582,0.0465251728892326,10.4877414703369,17.0725288391113,4.83597040176392,1.0,0.0,0.0,0.0523788072168827,6.94943475723267,62.65,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,162.695770263672,0.0,0.0,0.0,0.0,0.0,0.0,134.804580688477,0.335410207509995,61.4289360046387,0.0,103.386726379395,0.0,0.671462893486023,138.914459228516,1.0,0.0,0.0,1.0,0.0,0.0,34.0730285644531,0.0,0.0,0.0,0.0,0.0,0.0396737493574619,0.0,0.0,-0.0134777948260307,0.0,0.0,0.0,-0.00635908078402281,6.36001062393188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.6589527130127,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.555599987506866,0.0,0.0,0.0,9.0,0.0,12.0,1.0,1.0,70.0960006713867,0.0,0.0,26.4012451171875,0.0,125.569885253906,0.0,0.0,-55.8068428039551,0.0,0.0,0.0,0.0,-19.5307140350342,0.0,0.0,0.0,22.3867,0.957526624202728,0.0,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.0,10.0,1.0,72.6808013916016,0.0,0.441155582666397,0.0,0.0,0.161338835954666,0.0,0.0,13.4320987654321,0.0,6.25,2.0,3.72889417360285,17.05810546875,0.0,23.0,0.359602391719818,5.99731492996216,0.0,0.0,10.9420738220215,0.0,0.0,0.308986514806747,0.0,0.0,0.0,0.111111111111111,-0.324334293603897,17.0607147216797,0.0,0.539102554321289,0.0,-0.0255273506045341,0.0,0.0,13.4320983886719,0.151374712586403,4.301,90.355598449707,0.0,6.25,0.326454192399979,-94.8436889648438,0.0,0.0,0.0,3.72889423370361,-7.46485376358032,0.0,0.0,2.0,0.0,15.0,0.321642130613327,18.3194122314453,0.0,0.0,0.119769714772701,0.0,2.0,0.0,202.070114135742,17.0,9.06227111816406,10.0132293701172,14.0050954818726,84.0,0.0,5.50127267837524,37.94189453125,0.0,0.0338769070804119,212.107223510742,4.02737760543823,817.030029296875,-0.302281498908997,373.675231933594,0.0,11.6507339477539,2.64204287528992,392.236206054688,5.85982513427734,1.50930058956146,21.5449523925781,0.0,5.08746290206909,11.8500003814697,12.2507123947144,0.925346910953522,0.973749935626984,0.621068060398102,0.0,8.16470336914062,1.4818127155304,0.0,0.398022681474686,0.0,522.444580078125,7.23281669616699,32.0,0.170988291501999,18.0,5.94160413742065,2.67000007629395,0.0,13.8670034408569,0.0,0.0,0.11823546141386,1.07789754867554,4.19293594360352,3.0,0.966123104095459,0.0,0.0,0.0,3.29048871994019,0.125,3.0,1.0,0.284517794847488,1.90671277046204,3.06061792373657,0.5,0.0,0.0,0.0,1.12100303173065,3.05521059036255,0.0,0.0,0.0,1.0,0.0,50.7400016784668,0.0,0.0,0.0,0.0,570.0,0.0,0.0,2.45900011062622,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0518340393900871,0.0,0.0,18.0,0.0889038145542145,1.0,12.0,0.691013514995575,0.0,0.0,0.0,0.0,0.0,0.0,0.725337088108063,2.58984637260437,0.0398416891694069,18.079963684082,3.47353076934814,18.8585433959961,0.0,0.0,2.0,0.0258579794317484,25.3294811248779,50.74,2.53423357009888,0.0,0.0,18.0,24.9942226409912,2.9505307674408,0.0,0.0,16.4956665039062,1000.01885986328,12.0,0.0,0.0,3.73431468009949,0.0,0.0,1117.15637207031,0.51109379529953,206.586456298828,0.0,1447.97314453125,0.0,0.287922322750092,567.62451171875,1.0,0.0,0.0,0.0,1318.65185546875,0.0853803232312202,35.3492240905762,0.0,881.951782226562,0.0,0.0,0.0,0.082837276160717,0.365148365497589,0.0,-0.00804583262652159,0.0,0.0,0.0,-0.0300188530236483,79.4010009765625,10.0,0.0,-0.000611513911280781,0.0,0.0,5.0,0.0,45.5015106201172,-0.0243281088769436,0.0,0.0,0.0,3.19322633743286,12.0,2.0,0.0,2.0,0.0,1.60930001735687,0.0,0.0,0.0,280.0,0.0,84.0,9.0,2.0,210.174995422363,0.0,0.931197345256805,5.2745680809021,0.869828402996063,167.088775634766,0.863490998744965,0.0,-175.388305664062,0.0,0.0,0.0,0.0,-13.8042726516724,0.0,7.0,0.0,70.9464,2.75255584716797,0.0,0.0
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,9.0,0.0,44.2860984802246,0.0,0.645477414131165,5.0,0.0,0.260522186756134,,,13.0,0.0,8.59171597633136,1.0,6.12244897959184,21.9833126068115,,14.0,0.262116432189941,3.9779007434845,0.0,,1.67081260681152,0.0,3.0,0.222730323672295,0.0,0.0,0.0,0.666666666666667,-0.222940757870674,11.3929424285889,0.0,0.380868405103683,0.0,-0.0359999090433121,0.0,,13.0,0.0,2.3165,42.8993186950684,0.0,8.59171581268311,0.0,-42.9398498535156,0.0,0.0,0.0,6.12244892120361,-6.93381786346436,0.0,0.0,4.0,0.0,6.0,0.464310199022293,44.2354583740234,0.0,0.0,0.362645000219345,0.0,8.0,0.0,149.707229614258,13.0,7.68573617935181,8.15470600128174,15.9969234466553,50.0,0.0,4.53354597091675,29.3546886444092,0.0,0.100794069468975,149.848663330078,2.61081862449646,628.049987792969,-0.301631897687912,341.120056152344,,5.6531662940979,1.55059254169464,341.442321777344,3.36892461776733,0.87500262260437,12.881196975708,0.0,4.70043992996216,11.8900003433228,10.1044483184814,0.42969337105751,0.773314654827118,0.567203938961029,,6.25674867630005,1.41238260269165,0.0,0.238839402794838,,394.634185791016,4.43006896972656,29.0,0.10501516610384,12.0,3.25160050392151,1.78999996185303,0.0,7.77935028076172,0.0,,0.362270295619965,0.402368932962418,2.23858118057251,5.0,0.899205923080444,0.0,0.0,0.0,1.11214172840118,0.111111111938953,5.0,0.0,0.117851130664349,0.689826428890228,2.81280064582825,0.444444447755814,1.0,0.0,0.0,0.344913214445114,0.471404522657394,,0.0,,0.0,0.0,58.9700012207031,0.0,0.0,0.0,0.0,290.0,0.0,0.0,2.22900009155273,,0.800000011920929,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,,12.0,0.0,0.0,0.0,0.777269661426544,0.0,0.0,0.0,0.0,0.0,,0.778003990650177,0.0181980095803738,0.0293508507311344,16.0433826446533,2.32415413856506,14.2421007156372,0.0,0.0,8.0,0.056655902415514,16.2655143737793,58.97,1.06903564929962,0.0,0.0,12.0,17.2659473419189,1.45710682868958,,,16.5420475006104,484.14404296875,0.0,0.0,0.0,1.3148478269577,,0.0,486.997894287109,0.107978478074074,243.370483398438,0.0,520.349060058594,0.0,0.301293849945068,439.284240722656,1.0,0.0,0.0,1.0,512.227355957031,0.0117851132526994,28.6804637908936,0.0,440.531280517578,,0.0,0.0,0.33426496386528,0.0,1.0,-0.267100095748901,0.0,0.0,0.0,0.214601621031761,56.3242607116699,0.0,0.0,-0.166394397616386,,0.25,0.0,3.0,30.0272464752197,0.0677917003631592,0.70710676908493,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,-0.134900003671646,0.0,0.0,0.0,159.0,0.0,50.0,8.0,2.0,172.098996162415,2.0,0.205973833799362,0.463347345590591,0.222784593701363,97.7495727539062,0.194541275501251,,-97.841926574707,0.0,0.0,0.0,5.0,-15.7992658615112,0.0,0.0,0.0,49.048,2.96811413764954,0.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,6.0,0.0,40.3876991271973,0.0,0.21605958044529,0.0,0.0,0.251758217811584,0.0,0.0,8.1,0.0,4.0,1.0,2.28571428571429,10.5904493331909,0.0,11.0,0.287880688905716,3.96540641784668,0.0,0.0,2.14913988113403,0.0,0.0,0.313403397798538,0.0,0.0,0.0,0.2,-0.192197054624557,6.95451307296753,0.0,0.534950137138367,0.0,-0.0345887653529644,0.0,0.0,8.10000038146973,0.102062076330185,1.1992,32.9115943908691,0.0,4.0,0.0589255653321743,-20.1832885742188,0.0,2.0,0.0,2.28571438789368,-3.63228797912598,1.0,0.0,0.0,0.0,9.0,0.367723733186722,12.4878311157227,0.0,0.0,0.13090854883194,0.0,2.0,0.0,72.101921081543,10.0,8.06513118743896,5.55928993225098,15.9949178695679,44.0,0.0,2.82387542724609,19.3295516967773,0.0,0.0385358035564423,44.2170639038086,1.79319286346436,199.039993286133,-0.30892750620842,222.497055053711,0.0,3.87878060340881,1.1033102273941,136.448043823242,3.29023146629333,0.586996495723724,11.9694061279297,0.0,4.32192802429199,11.9885530471802,7.39734125137329,0.327829211950302,0.871602952480316,0.61729109287262,0.0,4.8425350189209,1.51996493339539,0.0,0.0999727174639702,0.0,311.570068359375,3.78362226486206,17.0,0.0402100346982479,10.0,3.09851837158203,1.67999994754791,0.0,4.98759746551514,0.0,0.0,0.213298976421356,0.402368932962418,2.03653573989868,4.0,0.96146422624588,0.0,0.0,0.0,1.41711032390594,0.0,4.0,0.333333343267441,0.117851130664349,0.569035589694977,1.01626551151276,0.5,1.41421353816986,0.0,0.0,0.319035589694977,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.0,0.0,0.0,-0.446999996900558,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0248451996594667,0.0,0.0,10.0,0.0111111113801599,0.0,6.0,0.686596632003784,0.0,0.0,0.0,0.0,0.0,0.0,0.421060681343079,0.0501759983599186,0.0369360111653805,11.8544330596924,0.965947031974792,11.5781946182251,0.0,0.0,2.0,0.0310675352811813,13.7443799972534,45.56,1.08925569057465,0.0,0.0,10.0,12.8550987243652,1.33925569057465,0.0,0.0,8.38411331176758,407.864532470703,6.0,0.0,0.0,1.37377345561981,0.0,1.0,438.403015136719,0.157735019922256,120.93620300293,0.0,523.205505371094,0.0,0.395191729068756,198.731002807617,1.0,0.0,0.0,0.0,430.309478759766,0.0258198883384466,23.1781692504883,0.0,231.847549438477,0.0,0.0,0.0,0.129176154732704,0.0,1.0,-0.0840424373745918,0.0,0.0,0.0,0.0639663711190224,19.0297393798828,3.0,0.0,-0.0721288770437241,0.0,0.0,1.0,0.0,10.1884717941284,0.040455088019371,0.0,0.0,0.0,0.0,6.0,4.0,0.0,0.0,0.0,-0.224000006914139,0.0,0.0,0.0,90.0,0.0,44.0,5.0,1.0,130.085997581482,1.0,0.293502807617188,4.93508768081665,0.26573771238327,101.560844421387,0.210975825786591,0.0,-62.2829742431641,0.0,0.0,0.0,0.0,-11.2087621688843,0.0,4.0,0.0,38.435,1.75085580348969,0.0,0.0
-InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.0,9.0,1.0,79.405403137207,0.0,1.04849588871002,0.0,0.0,0.336242645978928,0.0,0.0,15.2702331961591,0.0,5.5,0.0,2.08284023668639,26.1133117675781,0.0,44.0,0.190086185932159,2.52726197242737,0.0,0.0,16.7302055358887,0.0,0.0,0.269339591264725,0.0,0.0,0.0,0.037037037037037,-0.548320531845093,13.6211175918579,0.0,0.386054337024689,0.29264360666275,-0.0657581984996796,0.0,0.0,15.2702331542969,0.661460280418396,2.1272,93.3495635986328,0.0,5.5,1.16455733776093,-190.04069519043,0.0,2.0,0.0,2.08284020423889,-22.7909278869629,3.0,0.0,1.0,0.0,11.0,0.403537094593048,170.055709838867,0.0,0.0,0.272886484861374,0.0,1.0,0.0,253.237289428711,23.0,11.1184425354004,12.5214710235596,15.9999399185181,138.0,0.0,7.82071352005005,45.4006881713867,0.0,0.288858503103256,515.53955078125,6.4081506729126,1343.06005859375,-0.391732186079025,430.151672363281,0.0,19.0109558105469,5.33761167526245,875.701171875,4.98340892791748,4.31934928894043,32.2922172546387,0.0,5.52356195449829,11.8999996185303,15.7148141860962,2.87470984458923,0.750129997730255,0.542951583862305,0.0,11.1858720779419,1.33254301548004,5.0,1.97122287750244,0.0,418.660583496094,10.5820302963257,39.0,1.37053334712982,27.0,9.92727088928223,2.67000007629395,0.0,7.99262046813965,0.0,0.0,0.133995652198792,1.71298611164093,9.53385257720947,5.0,0.711141526699066,0.0,0.0,0.0,7.65975141525269,0.0,6.0,0.0,0.563091933727264,6.33019351959229,0.908832609653473,0.444444447755814,0.0,0.0,0.0,5.1583833694458,2.4911732673645,0.0,0.0,0.0,1.0,0.0,74.2200012207031,0.0,0.0,1.0,1.0,999.0,1.51622176170349,0.0,0.754999995231628,0.0,0.800000011920929,0.0,4.0,0.175606653094292,0.0,0.0,3.0,0.285692662000656,0.0,0.0,27.0,0.383012443780899,0.0,11.0,0.730660378932953,0.0,0.0,0.0,0.0,0.0,0.0,1.48747575283051,2.98771214485168,0.0548519194126129,27.6468143463135,3.4470374584198,30.3209190368652,0.0,0.0,1.0,0.0769757628440857,47.8661346435547,78.13,4.77183055877686,0.0,0.0,27.0,50.6418380737305,9.372727394104,0.0,0.0,53.1858177185059,1653.98034667969,6.0,0.0,0.0,13.8004693984985,0.0,0.0,2101.3134765625,0.832598268985748,271.587066650391,0.0,3316.82250976562,0.0,0.192374989390373,1198.50646972656,1.0,0.0,1.0,1.0,3350.23071289062,0.213527247309685,71.0051422119141,0.0,3083.298828125,0.0,0.0,0.0,0.762819945812225,0.0,0.0,-0.403350263834,0.0,0.0,0.0,0.186422064900398,101.791122436523,5.0,0.0,-0.369152694940567,0.0,0.25,5.0,3.0,49.7885475158691,0.407056391239166,1.44741547107697,0.0,0.0,21.3672943115234,6.0,2.0,0.0,2.0,2.0,-1.72850000858307,3.0,0.0,0.0,371.0,0.0,138.0,8.0,1.0,300.180992126465,1.0,2.11540603637695,3.73641967773438,3.43030333518982,158.564605712891,4.15882158279419,0.0,-322.805236816406,0.0,0.0,0.0,2.0,-38.7129249572754,0.0,1.0,0.0,79.6988,4.58000087738037,0.0,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,5.0,2.0,34.1668014526367,0.0,6.54085008378047e-09,0.0,0.0,0.347672641277313,0.0,,6.125,2.0,2.52,0.0,1.8,6.559241771698,,7.0,0.239245519042015,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.432060778141022,0.0,0.0,0.0,0.0,-0.362405717372894,5.16391563415527,0.0,0.462286442518234,0.0,-0.101332977414131,0.0,0.0,6.125,0.0833333358168602,1.0978,44.4430999755859,0.0,2.51999998092651,0.16666667163372,-37.2781639099121,0.0,0.0,0.0,1.79999995231628,-10.4234218597412,0.0,0.0,0.0,0.0,8.0,0.189125180244446,145.792404174805,0.0,0.0,0.120624952018261,0.0,0.0,0.0,58.4199714660645,8.0,6.77386045455933,4.20382833480835,15.9959173202515,36.0,0.0,2.2685809135437,16.164758682251,0.0,0.454574584960938,49.0017395019531,1.51639783382416,140.020004272461,-0.361396819353104,182.151016235352,,6.77705907821655,0.849709272384644,152.785369873047,4.62259387969971,0.452632397413254,21.1305847167969,0.0,4.0,11.8500003814697,5.98312759399414,0.286066293716431,0.637303650379181,0.474775850772858,0.0,3.78769373893738,1.12618744373322,0.0,0.0496903993189335,0.0,174.930328369141,3.3650438785553,14.0,0.0,8.0,2.30453038215637,1.89999997615814,0.0,3.36856341362,0.0,0.0,0.259644895792007,0.577350258827209,1.4267463684082,2.0,0.545425415039062,0.0,0.0,0.0,1.30473780632019,0.0,2.0,0.0,0.0,0.333333343267441,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,2.0,0.0,40.4599990844727,0.0,0.0,2.0,0.0,62.0,0.0,0.0,0.653999984264374,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,8.0,0.0248451996594667,0.0,6.0,0.567939221858978,0.0,0.0,0.0,0.0,0.0,0.0,0.476378351449966,0.076839841902256,0.0658842772245407,9.54893779754639,10.0288095474243,8.66418361663818,0.0,0.0,0.0,1.26664545518906e-09,11.3283681869507,40.46,0.816496610641479,0.0,0.0,8.0,8.32836818695068,0.760079681873322,,0.0,2.66418385505676,308.535888671875,6.0,0.0,0.0,1.13807117938995,0.0,0.0,328.346710205078,0.149071201682091,43.5792961120605,0.0,387.7119140625,0.0,0.429665774106979,269.017120361328,1.0,0.0,2.0,0.0,254.883850097656,0.0,53.6303749084473,0.0,62.6283111572266,,0.0,0.0,0.110546119511127,0.0,0.0,-0.0325078591704369,0.0,0.0,0.0,-0.00534715643152595,11.2116737365723,6.0,0.0,-0.00383768999017775,,0.200000002980232,2.0,0.0,6.04775810241699,-0.0499259009957314,0.0,0.0,0.0,0.333333343267441,6.0,0.0,0.0,0.0,0.0,0.277200013399124,0.0,0.0,0.0,58.0,0.0,36.0,4.0,0.0,104.063997268677,0.0,0.172132596373558,15.0752372741699,0.135756701231003,138.571716308594,0.137870818376541,,-116.231750488281,0.0,0.0,0.0,0.0,-32.4997901916504,0.0,4.0,0.0,29.7716,1.79535222053528,0.0,0.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,9.0,4.0,73.6706008911133,0.0,0.0298178177326918,0.0,0.0,0.196247175335884,0.0,0.0,12.4567474048443,0.0,5.10416666666667,0.0,2.83111111111111,12.6648979187012,0.0,24.0,0.351227015256882,5.46963167190552,0.0,0.0,15.0080585479736,0.0,0.0,0.370969712734222,0.0,0.0,0.0,0.0588235294117647,-0.554699778556824,14.0861377716064,0.0,0.538953304290771,0.0,-0.0662748888134956,0.0,0.0,12.4567470550537,0.136082768440247,1.6824,90.0093688964844,0.0,5.10416650772095,0.350732952356339,-134.588287353516,0.0,0.0,0.0,2.83111119270325,-16.0804538726807,0.0,0.0,0.0,0.0,16.0,0.153542309999466,97.2224731445312,0.0,0.0,0.151954084634781,0.0,1.0,0.0,152.623306274414,16.0,10.0137023925781,8.77350234985352,14.0060987472534,82.0,0.0,4.88076829910278,34.8551025390625,0.0,0.197374954819679,228.213012695312,3.6873927116394,721.039978027344,-0.302005261182785,309.846221923828,0.0,14.7266397476196,2.50690865516663,463.303680419922,5.88872241973877,1.50863575935364,29.8970985412598,0.0,5.0,11.8500003814697,11.7067422866821,1.04163086414337,0.759042322635651,0.577564299106598,0.0,7.57538747787476,1.27005994319916,0.0,0.531730711460114,0.0,395.355102539062,7.05539989471436,30.0,0.264090657234192,17.0,5.94414329528809,2.33999991416931,0.0,11.2919549942017,0.0,0.0,0.0829052925109863,1.27614235877991,4.03467750549316,4.0,0.802625060081482,0.0,0.0,0.0,3.39886808395386,0.0,4.0,0.0,0.416666656732559,2.18593811988831,0.0,0.444444447755814,0.0,0.0,0.0,1.32471287250519,0.0,0.0,0.0,0.0,4.0,0.0,104.080001831055,0.0,0.0,0.0,0.0,440.0,0.0,0.0,-0.582000017166138,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,4.0,0.0481125228106976,0.0,0.0,17.0,0.0796118155121803,4.0,12.0,0.629030287265778,0.0,0.0,0.0,0.0,0.0,0.0,0.940569996833801,5.62258958816528,0.0606952048838139,17.4399528503418,1.29299449920654,17.6647415161133,0.0,0.0,1.0,0.00211682007648051,25.3294811248779,104.08,3.11453151702881,0.0,0.0,17.0,26.0494575500488,3.48781371116638,0.0,0.0,16.9971122741699,1051.61157226562,12.0,0.0,0.0,4.9586329460144,0.0,0.0,1207.34753417969,0.5,127.114860534668,0.0,1646.71838378906,0.0,0.201304972171783,736.536376953125,1.0,0.0,0.0,0.0,1566.87707519531,0.0833333358168602,62.5426216125488,0.0,1076.45288085938,0.0,0.0,1.04277527332306,0.0679397881031036,0.0,0.0,-0.0140925543382764,0.0,0.0,0.0,-0.0334786921739578,46.6511116027832,10.0,0.0,0.0145832905545831,0.0,0.0,6.0,0.0,31.6342105865479,0.00270501663908362,0.0,0.0,0.0,5.26933193206787,12.0,0.0,0.0,2.0,0.0,-2.37120008468628,0.0,0.0,0.0,230.0,0.0,82.0,8.0,0.0,200.159996032715,0.0,0.936467051506042,4.4704065322876,0.945904433727264,182.731353759766,1.09223628044128,0.0,-273.232666015625,0.0,0.0,0.0,0.0,-32.6455268859863,0.0,6.0,0.0,69.5276,2.76436471939087,0.0,0.0
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,3.0,2.0,15.5243997573853,0.0,0.160960271954536,0.0,0.0,0.262493133544922,0.0,0.0,5.0,0.0,2.25,0.0,4.0,7.38203477859497,0.0,2.0,0.269646733999252,0.0,0.0,0.0,0.0,0.0,0.0,0.336249619722366,0.0,0.0,0.0,0.25,-0.301098048686981,3.60537075996399,0.0,0.464375644922256,0.0,-0.0961301848292351,0.0,0.0,5.0,0.0,0.1256,32.9823913574219,0.0,2.25,0.0,-29.5344104766846,0.0,0.0,0.0,4.0,-9.42931461334229,0.0,0.0,0.0,0.0,4.0,0.199999868869781,175.355453491211,0.0,0.0,0.294618487358093,0.0,1.0,0.0,65.1066207885742,5.0,5.01932811737061,2.85546183586121,15.9982576370239,16.0,0.0,1.08597922325134,9.55796527862549,0.0,0.559898257255554,58.3003692626953,0.509276688098907,61.0299987792969,-0.345405131578445,207.881088256836,0.0,9.7023229598999,0.193349167704582,186.149169921875,3.80779671669006,0.0,30.9788684844971,0.0,3.32192802429199,11.9966878890991,4.28445720672607,0.0,0.491264581680298,0.704688966274261,0.0,2.27005553245544,1.36906445026398,0.0,0.0,0.0,137.836196899414,1.80209517478943,10.0,0.0,4.0,0.816496610641479,1.35000002384186,0.0,2.49802541732788,0.0,0.0,0.307224780321121,0.40824830532074,0.0,3.0,0.440101772546768,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,53.310001373291,0.0,0.0,2.0,1.0,18.0,0.0,0.0,0.497000008821487,0.0,0.5,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.663750410079956,0.0,0.0,0.0,0.0,0.0,0.0,0.594361841678619,0.326612263917923,0.0989134535193443,6.90892601013184,12.656964302063,5.16246128082275,1.0,0.0,1.0,0.044644583016634,5.88140106201172,53.31,0.40824830532074,0.0,0.0,4.0,2.49827718734741,0.0,0.0,0.0,0.0,93.8053283691406,0.0,0.0,0.0,0.0,0.0,0.0,81.2131805419922,0.0456435456871986,102.570510864258,0.0,72.0409851074219,0.0,0.363919317722321,280.450561523438,1.0,0.0,1.0,1.0,31.8128147125244,0.0,61.0860404968262,0.0,0.0,0.0,0.0,0.0,0.259615421295166,0.0,0.0,-0.229266658425331,0.0,0.0,0.0,0.142307981848717,6.90440320968628,0.0,0.0,-0.0428490415215492,0.0,0.0,0.0,0.0,2.91850733757019,0.0,0.5,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.57150000333786,0.0,0.0,0.0,19.0,0.0,16.0,2.0,1.0,70.0269985198975,0.0,0.0456435456871986,8.88195610046387,0.0,105.310569763184,0.0,0.0,-94.3013916015625,0.0,0.0,0.0,0.0,-30.1071701049805,0.0,0.0,0.0,17.3645,0.946385025978088,0.0,0.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,,5.0,0.0,26.8162994384766,0.0,0.675617754459381,0.0,0.0,0.375551581382751,,,6.125,0.0,3.11111111111111,1.0,1.8,12.55006980896,,7.0,0.108691595494747,6.08364343643188,0.0,,0.0,0.0,1.0,0.2035903185606,0.0,0.0,0.0,0.125,-0.0855341702699661,4.62141132354736,,0.54292368888855,0.0,-0.0222538411617279,0.0,,6.125,0.102062076330185,1.0916,23.616039276123,0.0,3.11111116409302,0.0721687823534012,-9.92177963256836,0.0,0.0,0.0,1.79999995231628,-2.58139753341675,1.0,,2.0,0.0,3.0,0.379870176315308,0.0,0.0,0.0,0.0973048061132431,0.0,1.0,0.0,92.3818054199219,8.0,7.06577014923096,4.83820915222168,15.9949169158936,34.0,,3.01502966880798,18.4699306488037,0.0,0.0,38.8122634887695,2.09597301483154,268.029998779297,-0.162982970476151,271.244842529297,,3.05802392959595,1.44792556762695,113.957786560059,3.21393537521362,0.958864688873291,8.97875022888184,0.0,4.0,11.8999996185303,5.81999111175537,0.632076680660248,0.515828371047974,0.414257049560547,,3.9318516254425,1.3370509147644,0.0,0.111535504460335,,340.584564208984,2.91228413581848,18.0,0.0288675129413605,8.0,2.30209517478943,1.67999994754791,0.0,2.21021509170532,0.0,,0.107013434171677,0.20412415266037,1.59538793563843,3.0,1.0,0.0,0.0,0.0,1.10517168045044,0.0,3.0,0.0,0.0,0.348461717367172,0.0,0.400000005960464,1.0,0.0,0.0,0.144337564706802,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.818000018596649,,0.666666686534882,0.0,0.0,0.0,0.0,,1.0,0.079056940972805,0.0,,8.0,0.0353553406894207,0.0,0.0,0.796409666538239,0.0,0.0,0.0,0.0,0.0,,0.334594696760178,0.911261141300201,0.0263627637177706,9.49444484710693,2.22294759750366,9.24582481384277,0.0,0.0,1.0,0.146192952990532,10.218207359314,32.67,0.492799282073975,0.0,0.0,8.0,8.16273975372314,0.594861328601837,,,3.83036923408508,311.324554443359,0.0,,0.0,0.492799282073975,,0.0,327.308410644531,0.100000001490116,201.905120849609,0.0,366.583984375,0.0,0.387785345315933,143.089401245117,1.0,0.0,0.0,0.0,248.194778442383,0.0,16.5580654144287,0.0,75.7559509277344,,0.0,0.0,0.0583950057625771,0.0,1.0,-0.0322024784982204,0.0,0.0,0.0,0.0296408515423536,13.7149324417114,0.0,0.0,-0.0211913622915745,,0.0,0.0,3.0,6.50185012817383,-0.00503975944593549,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.954599976539612,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,104.067997932434,1.0,0.182246178388596,1.30201923847198,0.207735031843185,69.3397216796875,0.182246178388596,,-29.1316184997559,0.0,0.0,,5.0,-7.57931470870972,,0.0,0.0,28.9992,1.73557841777802,0.0,0.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.0,7.0,1.0,55.7243003845215,0.0,1.23193979263306,2.0,0.0,0.217073887586594,0.0,,12.0714285714286,0.0,5.77777777777778,0.0,3.27272727272727,30.232105255127,,19.0,0.234053149819374,6.77558326721191,0.0,0.0,0.0,0.0,0.0,0.402933597564697,0.0,0.0,0.0,0.357142857142857,-0.547412753105164,8.95813465118408,0.0,0.327832996845245,0.0,-0.0801690369844437,2.0,0.0,12.0714282989502,0.0883883461356163,2.2128,104.208786010742,0.0,5.77777767181396,0.139419376850128,-141.574737548828,0.0,0.0,0.0,3.27272725105286,-20.7337341308594,1.0,0.0,6.0,0.0,5.0,0.442014425992966,85.3494033813477,0.0,0.0,0.32890847325325,0.0,5.0,1.0,154.416427612305,14.0,8.72513389587402,9.65240097045898,34.970157623291,64.0,0.0,6.06197643280029,34.115894317627,0.0,0.167828246951103,209.785247802734,4.24890756607056,659.070007324219,-0.30292621254921,303.639373779297,,11.5513582229614,2.8706750869751,412.514770507812,4.2667441368103,2.23238754272461,22.7142105102539,0.0,4.80735492706299,11.9985513687134,10.4413108825684,1.5621166229248,0.802238643169403,0.513214528560638,0.0,6.72649192810059,1.28306198120117,0.0,0.717804193496704,0.0,423.202667236328,5.48896408081055,29.0,0.31220617890358,14.0,4.25565433502197,1.46000003814697,0.0,5.78161716461182,0.0,0.0,0.242071062326431,0.946923434734344,3.30588698387146,4.0,0.832171738147736,0.0,0.0,0.144337564706802,2.48761653900146,0.0,4.0,0.0,0.27629292011261,1.12009978294373,0.0,0.428571432828903,0.5,0.0721687823534012,0.0,0.492799282073975,0.0,,0.0,0.0,1.0,0.0,51.3800010681152,0.0,0.0,1.0,0.0,301.0,0.0,0.0,0.834999978542328,0.0,0.75,0.0,1.0,0.0,0.0,0.0,4.0,0.0484365150332451,0.0,0.0,14.0,0.0414355918765068,0.0,0.0,0.597066402435303,0.0,0.0,0.0,0.0,0.0,0.0,0.811155438423157,0.0070728100836277,0.0446644723415375,37.3448333740234,5.63638162612915,27.6194343566895,0.0,0.0,5.0,0.137521922588348,32.3978004455566,51.38,2.18041300773621,0.0,0.0,14.0,31.7766342163086,3.36681795120239,0.0,0.0,36.2866058349609,652.746704101562,0.0,0.0,0.0,4.10933446884155,0.0,0.0,702.064270019531,0.378565520048141,98.7266540527344,0.0,867.816711425781,0.0250125098973513,0.222920119762421,690.902648925781,1.0,0.0,0.0,0.0,894.075805664062,0.0862803980708122,63.4843406677246,0.0,759.905883789062,,0.0125062549486756,0.0,0.475796908140182,0.0,1.0,-0.399710416793823,0.0,0.0,0.0,0.346750259399414,43.5695953369141,0.0,0.0,-0.089303694665432,0.0,0.0,0.0,1.0,20.76100730896,-0.291282176971436,0.5,0.0,1.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0841000005602837,0.0,0.0,0.0,149.0,0.0,64.0,6.0,0.0,245.968996047974,1.0,0.898287653923035,4.03130483627319,1.40006458759308,204.912719726562,1.67760372161865,,-278.387878417969,0.0,0.0,0.0,7.0,-40.7701301574707,0.0,0.0,0.0,56.6374,1.94457709789276,0.0,0.0
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,5.0,3.0,28.9158992767334,0.0,0.834881782531738,2.0,0.0,0.207604467868805,0.0,,10.0,0.0,4.7603305785124,1.0,4.48,8.04203510284424,,10.0,0.228805154561996,0.0,0.0,,1.41421353816986,0.0,0.0,0.494939833879471,0.0,0.0,0.0,0.444444444444444,-0.697156488895416,5.4217095375061,0.0,0.34057354927063,0.0,-0.129067793488503,0.0,,10.0,0.0,-1.7875,67.8198089599609,0.0,4.76033067703247,0.0,-95.5288314819336,1.0,1.0,0.0,4.48000001907349,-17.6856918334961,0.0,0.0,1.0,0.0,6.0,0.462949305772781,229.616744995117,0.0,0.0,0.275792300701141,0.0,4.0,0.0,69.2065658569336,10.0,7.27388143539429,4.81245756149292,16.016996383667,40.0,0.0,2.17729997634888,15.1219654083252,0.0,0.620299577713013,97.4821701049805,1.35664415359497,106.069999694824,-0.334721833467484,186.95849609375,,11.650782585144,0.62807685136795,263.343811035156,3.24147057533264,0.27054163813591,31.4740772247314,0.0,4.32192802429199,11.9989995956421,8.14626407623291,0.088755302131176,0.891955614089966,0.539031684398651,,4.57458591461182,1.3425544500351,0.0,0.0,0.0,140.554000854492,4.04189395904541,15.0,0.0,9.0,2.24134039878845,1.01999998092651,0.0,3.46125650405884,0.0,,0.195751592516899,0.90824830532074,1.5157356262207,6.0,0.37970045208931,0.0,0.0,0.0,0.877664387226105,0.0,7.0,0.0,0.16666667163372,0.0,0.0,0.400000005960464,1.0,0.0,0.0,0.0,0.0,,0.0,,2.0,0.0,114.050003051758,0.0,0.0,3.0,1.0,127.0,0.0,0.0,-0.767000019550323,,0.666666686534882,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.505060195922852,0.0,0.0,0.0,1.0,0.0,,0.711411714553833,0.0140659604221582,0.0850258320569992,14.1778402328491,5.97143983840942,11.4082860946655,1.0,0.0,4.0,0.153988659381866,14.957594871521,116.88,1.30333185195923,0.0,0.0,9.0,13.3490324020386,1.48899304866791,,0.0,12.9294204711914,281.257720947266,0.0,0.0,0.0,1.64746475219727,0.0,0.0,290.497650146484,0.185260400176048,3.7462592124939,0.0,331.804321289062,0.0,0.237448588013649,521.410705566406,1.0,0.0,2.0,2.0,273.773406982422,0.0158113874495029,79.2511978149414,0.0,190.224716186523,,0.0,0.0,0.38000077009201,0.333333343267441,1.0,-0.181469455361366,0.0,0.5,0.0,0.0542981773614883,16.3996658325195,0.0,0.0,0.00625451374799013,,1.45096266269684,0.0,0.0,7.72534894943237,-0.226648956537247,0.0,0.0,0.0,0.333333343267441,0.0,10.0,0.0,0.0,0.0,-0.118600003421307,0.0,0.0,0.0,72.0,0.0,40.0,4.0,0.0,142.049997329712,2.0,0.217784494161606,6.55263566970825,0.159661740064621,183.212249755859,0.0958766639232635,,-258.066925048828,0.0,0.0,0.0,1.0,-47.7771224975586,0.0,0.0,0.0,28.55,1.12557101249695,0.0,0.0
-InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.0,7.0,1.0,69.3286972045898,0.0,0.24692776799202,0.0,0.0,0.253966361284256,0.0,0.0,12.0554016620499,1.0,4.59183673469388,0.0,1.86555621653778,10.6616563796997,0.0,32.0,0.29247310757637,6.74417209625244,0.0,0.0,16.8907260894775,0.0,0.0,0.4648177921772,0.0,0.0,0.0,0.0,-0.603278458118439,10.8605623245239,0.0,0.543704628944397,0.0,-0.0803398117423058,0.0,0.0,12.055401802063,0.188411757349968,2.1676,99.2383728027344,0.0,4.59183692932129,0.416858673095703,-128.799667358398,0.0,0.0,0.0,1.86555624008179,-17.1525115966797,0.0,0.0,0.0,0.0,17.0,0.295709252357483,137.519729614258,0.0,0.0,0.250395834445953,0.0,0.0,0.0,114.26114654541,17.0,10.051929473877,8.80516242980957,15.9969253540039,94.0,0.0,5.20322227478027,32.3803443908691,0.0,0.297623038291931,148.297439575195,3.90353107452393,457.029998779297,-0.359694421291351,247.286346435547,0.0,10.2942581176758,2.9304678440094,320.948394775391,5.48431921005249,2.1268515586853,22.2790470123291,0.0,5.08746290206909,11.8999996185303,11.9911994934082,1.47175669670105,0.731498301029205,0.569503009319305,0.0,8.19837760925293,1.40891683101654,0.0,0.791752457618713,0.0,324.540374755859,7.47979211807251,25.0,0.462897062301636,19.0,6.85639619827271,2.67000007629395,0.0,7.85541725158691,0.0,0.0,0.167824178934097,1.13996183872223,6.10073471069336,3.0,0.702376961708069,0.0,0.0,0.0,4.9997992515564,0.0,3.0,0.0,0.4793361723423,3.18302011489868,0.0,0.428571432828903,0.0,0.0,0.0,2.25540161132812,0.0,0.0,0.0,0.0,1.0,0.0,54.3699989318848,0.0,0.0,1.0,0.0,442.0,0.0,0.0,0.708999991416931,0.0,0.75,0.0,0.0,0.0,0.0,0.0,2.0,0.0674590393900871,0.0,0.0,19.0,0.11022587865591,0.0,12.0,0.535182237625122,0.0,0.0,0.0,0.0,0.0,0.0,0.694603145122528,0.87179571390152,0.0482167750597,19.3234062194824,6.04042387008667,19.9962768554688,0.0,0.0,0.0,0.0227361861616373,29.9925518035889,54.37,3.34963870048523,0.0,0.0,19.0,35.6530113220215,6.15172100067139,0.0,0.0,33.0916633605957,1130.69506835938,12.0,0.0,0.0,9.69198989868164,0.0,0.0,1375.77209472656,0.445618152618408,32.5125961303711,0.0,2025.474609375,0.0,0.277091830968857,599.699279785156,1.0,0.0,1.0,2.0,2138.89282226562,0.111964896321297,59.4008674621582,0.0,1632.7060546875,0.0,0.0,0.0,0.307959884405136,0.0,0.0,-0.0815299972891808,0.0,0.0,0.0,0.00599646335467696,40.4984855651855,10.0,0.0,-0.0590866655111313,0.0,0.646330416202545,5.0,0.0,24.2877521514893,-0.140664383769035,0.0,0.0,0.0,11.6217460632324,12.0,0.0,0.0,4.0,0.0,0.933700025081635,0.0,0.0,0.0,211.0,0.0,94.0,6.0,0.0,216.150994300842,2.0,1.05523109436035,6.9443097114563,1.53542292118073,214.773742675781,1.92943596839905,0.0,-278.750885009766,0.0,0.0,0.0,0.0,-37.1218185424805,0.0,7.0,0.0,61.4138,2.75821757316589,0.0,0.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,4.0,1.0,8.89589977264404,0.0,,0.0,0.0,,0.0,0.0,5.14285714285714,0.0,2.34375,0.0,1.18518518518519,8.47524166107178,0.0,4.0,,3.30192732810974,0.0,0.0,2.82842707633972,0.0,0.0,,0.0,0.0,0.0,0.142857142857143,,,0.0,,0.144337564706802,,0.0,0.0,5.14285707473755,0.102062076330185,0.7719,,0.0,2.34375,0.102062076330185,,0.0,0.0,0.0,1.1851851940155,,1.0,0.0,2.0,0.0,5.0,,,0.0,0.0,0.169376835227013,0.0,1.0,0.0,,7.0,6.64411687850952,3.7946195602417,16.0007247924805,30.0,0.0,2.06494927406311,14.4047584533691,0.0,,,1.23747742176056,127.019996643066,-0.404704570770264,,0.0,,0.735937893390656,,3.99474692344666,0.402544885873795,,0.0,3.80735492706299,11.9939661026001,5.11288404464722,0.107501164078712,,,0.0,3.4318516254425,,0.0,0.0248451996594667,0.0,,2.55873084068298,13.0,0.0,7.0,2.05209517478943,1.78999996185303,0.0,,0.0,0.0,,0.20412415266037,1.41861128807068,1.0,,0.0,0.0,0.0,0.492799282073975,0.0,2.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,33.3699989318848,0.0,0.0,1.0,1.0,43.0,0.0,0.0,0.382999986410141,0.0,1.0,0.0,0.0,0.039283711463213,0.0,0.0,1.0,0.0277777779847383,0.0,0.0,7.0,0.0124225998297334,0.0,5.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.363367825746536,,8.54893779754639,,7.99627590179443,0.0,0.0,1.0,,9.32836818695068,33.37,0.492799282073975,0.0,0.0,7.0,5.10656118392944,0.594861328601837,0.0,0.0,2.66418385505676,228.301025390625,5.0,0.0,0.0,0.20412415266037,0.0,0.0,239.709121704102,0.0833333358168602,,1.0,272.952056884766,0.0,,,1.0,0.0,1.0,0.0,112.339195251465,0.0,,0.0,45.4687423706055,0.0,0.0,0.0,0.262317299842834,0.0,0.0,-0.106095008552074,0.0,0.0,0.0,-0.0934500396251678,,0.0,0.0,0.107042357325554,0.0,0.0,1.0,3.0,,-0.0386559516191483,0.333333343267441,0.0,0.0,0.0,5.0,2.0,0.0,0.0,0.0,-0.602800011634827,0.0,0.0,0.0,44.0,0.0,30.0,3.0,0.0,92.0529975891113,0.0,0.133492842316628,,0.126366481184959,,0.0248451996594667,0.0,,0.0,0.0,0.0,1.0,,0.0,3.0,0.0,24.6308,,0.0,0.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,4.0,2.0,22.8313007354736,0.0,0.808649659156799,0.0,0.0,0.288047820329666,0.0,,7.0,0.0,3.06122448979592,1.0,2.66666666666667,7.08403491973877,,6.0,0.128319650888443,0.0,0.0,0.0,0.0,0.0,0.0,0.432751148939133,0.0,0.0,0.0,0.333333333333333,-0.357760101556778,3.89661908149719,0.0,0.400186419487,0.0,-0.0985294356942177,0.0,0.0,7.0,0.0,0.0924,31.4703426361084,0.0,3.06122446060181,0.0,-26.0168762207031,0.0,0.0,0.0,2.66666674613953,-7.16521549224854,0.0,0.0,0.0,0.0,6.0,0.495157301425934,85.7414474487305,0.0,0.0,0.25370928645134,0.0,2.0,0.0,41.2512283325195,7.0,6.44700574874878,3.74988913536072,15.9982595443726,26.0,0.0,1.52700138092041,11.7579650878906,0.0,0.317950278520584,34.102840423584,0.928863227367401,79.0500030517578,-0.355067610740662,152.969650268555,,3.48431897163391,0.428999245166779,126.46167755127,3.05924677848816,0.0386698320508003,12.9207067489624,0.0,3.80735492706299,11.9966869354248,5.86180734634399,0.0,0.680088698863983,0.571846783161163,0.0,3.18073916435242,1.4671905040741,0.0,0.0,0.0,183.927917480469,2.62954902648926,12.0,0.0,6.0,1.78202176094055,1.12999999523163,0.0,1.9655567407608,0.0,,0.281978189945221,0.569035589694977,0.471404522657394,5.0,0.682049751281738,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.235702261328697,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.5,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,46.0,0.0,0.0,-0.149000003933907,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,6.0,0.0,0.0,0.0,0.56724888086319,0.0,0.0,0.0,1.0,0.0,0.0,0.468950837850571,0.180880084633827,0.0479131415486336,9.62890243530273,0.319242000579834,7.74410200119019,1.0,0.0,2.0,0.207525968551636,9.35275650024414,76.75,1.27614235877991,0.0,0.0,6.0,8.07591533660889,0.70710676908493,,0.0,3.32793498039246,173.517120361328,0.0,0.0,0.0,0.235702261328697,0.0,0.0,168.463088989258,0.150000005960464,36.2699165344238,0.0,178.251937866211,0.0,0.404590845108032,222.938629150391,1.0,0.0,1.0,1.0,120.336395263672,0.0223606806248426,39.4910774230957,0.0,26.9302577972412,,0.0,0.0,0.161995515227318,0.333333343267441,1.0,-0.115917377173901,0.0,0.5,0.0,0.099287636578083,10.383885383606,0.0,0.0,-0.0974544435739517,,0.25,0.0,0.0,4.70325088500977,0.0330864191055298,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.425300002098083,0.0,0.0,0.0,36.0,0.0,26.0,3.0,1.0,98.0409984588623,1.0,0.207906872034073,13.6308660507202,0.0477985441684723,116.699729919434,0.00912870932370424,,-96.4769439697266,0.0,0.0,0.0,0.0,-26.5703716278076,0.0,0.0,0.0,23.9135,1.1224125623703,0.0,0.0
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.0,6.0,0.0,56.4845008850098,0.0,1.26273369789124,0.0,0.0,0.388110101222992,0.0,0.0,9.2421875,0.0,2.5679012345679,0.0,0.897959183673469,34.0557250976562,0.0,21.0,0.12770339846611,0.75,1.5,0.0,3.57165241241455,0.70710676908493,0.0,0.15037314593792,0.0,0.0,1.06066012382507,0.1875,-0.161401480436325,11.6611661911011,0.0,0.51135927438736,0.353553384542465,-0.0228461008518934,0.0,0.0,9.2421875,1.28617906570435,1.0205,42.4817886352539,0.0,2.56790113449097,2.73115706443787,-45.5973930358887,0.0,0.0,0.0,1.22222220897675,-6.45423221588135,3.0,0.0,6.0,0.0,5.0,0.440198808908463,39.7033157348633,0.0,0.0,0.27582386136055,0.0,3.0,0.0,240.02734375,14.0,9.02613162994385,9.27441596984863,30.973762512207,86.0,0.0,5.8545241355896,35.5742721557617,0.0,0.074698269367218,257.630889892578,5.5693998336792,974.049987792969,-0.263217478990555,451.590179443359,0.0,7.87774658203125,3.85719609260559,484.709686279297,4.74305486679077,2.66695809364319,14.8212814331055,0.0,4.80735492706299,11.8900003433228,10.0854215621948,1.92078721523285,0.801103353500366,0.460288822650909,0.0,6.54756593704224,1.41184687614441,3.0,1.20468366146088,0.0,491.812561035156,6.824462890625,32.0,0.458294034004211,16.0,5.01814985275269,1.89999997615814,0.0,5.87261629104614,0.0,0.0,0.25693279504776,1.65688526630402,3.77942204475403,4.0,0.925301730632782,0.0,0.0,0.0962250456213951,2.55213809013367,0.5,4.0,0.0,0.526099443435669,1.49578189849854,2.44297575950623,0.5,0.0,0.117851130664349,0.0,0.569035589694977,3.07795667648315,0.0,0.0,0.0,0.0,0.0,35.9099998474121,0.547722578048706,0.0,0.0,0.0,277.0,0.0,0.915329873561859,0.188999995589256,0.0,1.0,0.0,0.0,0.367607325315475,0.0,0.0,4.0,0.90119993686676,0.0,0.0,16.0,1.61390435695648,0.0,0.0,0.849626839160919,0.0,0.0,0.0,0.0,0.0,0.0,0.91193825006485,2.86387920379639,0.0278849266469479,21.504846572876,0.113231964409351,25.4545764923096,0.0,0.0,3.0,0.108285374939442,30.7119560241699,35.91,3.12415623664856,0.0,0.0,16.0,29.7232933044434,5.51616716384888,0.0,0.0,22.99338722229,658.260437011719,0.0,0.0,0.0,7.33290529251099,0.0,0.0,830.572814941406,1.13975882530212,371.664459228516,0.0,897.658264160156,0.0245071537792683,0.24514028429985,570.497131347656,1.0,0.0,0.0,0.0,981.677673339844,0.207752674818039,26.9643478393555,0.0,901.077575683594,0.0,0.0300150103867054,0.0,0.323306083679199,0.0,3.0,-0.326708167791367,0.0,0.0,0.0,0.432383269071579,84.9314193725586,0.0,0.0,-0.347378015518188,0.0,0.0,0.0,3.0,39.7088356018066,0.0576184168457985,0.0,0.0,1.0,0.75,0.0,1.0,0.0,0.0,0.0,-1.69229996204376,0.0,0.0,0.0,145.0,0.0,86.0,5.0,3.0,197.092997550964,1.0,1.86773252487183,8.85231018066406,2.75216841697693,79.9257202148438,3.69058609008789,0.0,-85.7874450683594,0.0,0.0,0.0,3.0,-12.1430654525757,0.0,0.0,0.0,49.4511,4.52581644058228,0.0,0.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,9.0,2.0,79.8580017089844,0.0,0.598109781742096,0.0,0.0,0.208877921104431,0.0,0.0,14.409972299169,0.0,6.43786982248521,0.0,3.32179930795848,20.0033111572266,0.0,28.0,0.314833074808121,5.46963167190552,0.0,0.0,15.0080585479736,0.0,0.0,0.297824412584305,0.0,0.0,0.0,0.157894736842105,-0.463853865861893,15.7350473403931,0.0,0.60947972536087,0.0,-0.0548083670437336,0.0,0.0,14.4099721908569,0.136082768440247,2.5352,89.7128448486328,0.0,6.43787002563477,0.310875236988068,-139.725463867188,0.0,0.0,0.0,3.32179927825928,-16.5097770690918,0.0,0.0,0.0,0.0,16.0,0.360343307256699,85.3714828491211,0.0,0.0,0.0948125869035721,0.0,3.0,0.0,211.51448059082,18.0,10.0171718597412,10.4352989196777,15.9982633590698,90.0,0.0,5.52816295623779,39.1126861572266,0.0,0.155548423528671,329.428375244141,3.91345882415771,919.039978027344,-0.375982999801636,385.383331298828,0.0,15.1232242584229,2.800288438797,600.224670410156,4.9990086555481,1.78141415119171,27.5547962188721,0.0,5.16992521286011,11.9961957931519,13.1209554672241,1.17809188365936,0.787654519081116,0.622000992298126,0.0,8.65139675140381,1.59182405471802,0.0,0.634576857089996,0.0,463.470336914062,7.43748807907104,34.0,0.333140581846237,19.0,6.52149343490601,2.55999994277954,0.0,11.8502340316772,0.0,0.0,0.0797325149178505,1.13807117938995,4.89777135848999,4.0,0.844451546669006,0.0,0.0,0.0,3.8245849609375,0.111111111938953,4.0,0.0,0.319035589694977,2.57619261741638,2.41317749023438,0.444444447755814,0.0,0.0,0.0,1.61506271362305,2.7623987197876,0.0,0.0,0.0,2.0,0.0,70.5,0.0,0.0,0.0,0.0,613.0,0.142857149243355,0.0,0.882000029087067,0.0,0.800000011920929,0.0,2.0,0.0,0.0,0.0,2.0,0.0481125228106976,0.0,0.0,19.0,0.0714758932590485,2.0,12.0,0.702175617218018,0.0,0.0,0.0,0.0,0.0,0.0,1.09362053871155,0.950625002384186,0.0502053536474705,20.268913269043,1.57158720493317,20.660737991333,0.0,0.0,3.0,0.0380113087594509,27.9931087493896,70.5,2.99437594413757,0.0,0.0,19.0,31.100040435791,4.12112474441528,0.0,0.0,23.9931087493896,1113.48059082031,12.0,0.0,0.0,5.2467827796936,0.0,0.0,1281.28930664062,0.451184451580048,221.924850463867,0.0,1750.05871582031,0.0,0.222817689180374,854.807067871094,1.0,0.0,0.0,0.0,1759.42346191406,0.0670614913105965,57.6359176635742,0.0,1331.70654296875,0.0,0.0,0.111111111938953,0.340085357427597,0.0,0.0,-0.178155511617661,0.0,0.0,0.0,-0.0531510189175606,87.0321197509766,10.0,0.0,0.0924159958958626,0.0,0.0,6.0,0.0,48.0017623901367,-0.0247300174087286,0.0,0.0,0.0,5.26933193206787,12.0,2.0,0.0,2.0,0.0,-0.975000023841858,0.0,0.0,0.0,264.0,0.0,90.0,8.0,2.0,228.165994644165,0.0,0.945359408855438,3.42027568817139,1.10783922672272,163.458480834961,1.17347240447998,0.0,-254.582397460938,0.0,0.0,0.0,0.0,-30.0811214447021,0.0,6.0,0.0,73.8068,3.28670406341553,0.0,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,3.0,0.0,26.8162994384766,0.0,1.06886148452759,0.0,0.0,0.273287534713745,0.0,0.0,6.0,0.0,1.63265306122449,0.0,5.33333333333333,15.0344839096069,0.0,3.0,0.118683159351349,0.0,0.0,0.0,0.0,0.0,0.0,0.112655453383923,0.0,0.0,0.0,0.2,-0.0549022443592548,4.54573678970337,0.0,0.442522644996643,0.0,-0.0268728099763393,0.0,0.0,6.0,0.0,1.4313,12.1118259429932,0.0,1.63265311717987,0.0,-5.90265655517578,0.0,0.0,0.0,5.33333349227905,-2.88915276527405,0.0,0.0,3.0,1.0,0.0,0.543794214725494,21.8432884216309,0.0,0.0,0.13202939927578,0.0,1.0,0.0,95.4002914428711,6.0,7.49042320251465,4.90824842453003,15.9949159622192,24.0,0.0,2.11237239837646,17.603515625,0.0,0.0666176527738571,46.4930000305176,2.31649661064148,259.010009765625,-0.378271877765656,290.951751708984,0.0,3.31208181381226,0.61237245798111,141.794326782227,4.65437078475952,0.0,10.101185798645,0.0,3.58496260643005,11.8900003433228,5.207106590271,0.0,0.607770144939423,0.482839912176132,0.0,2.56066012382507,1.46915674209595,0.0,0.0,0.0,306.047119140625,2.91421365737915,18.0,0.0,5.0,1.06066012382507,1.89999997615814,0.0,2.23458218574524,0.0,0.0,0.123332180082798,1.56066012382507,0.0,1.0,0.933382332324982,0.0,0.0,0.353553384542465,0.0,2.44948983192444,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,3.36358571052551,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,28.0,0.0,0.0,1.32000005245209,0.0,0.5,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.887344539165497,0.0,0.0,0.0,0.0,0.0,0.0,0.432444274425507,0.963931262493134,0.0308065917342901,6.77446889877319,0.0,5.66418409347534,0.0,0.0,1.0,0.235134929418564,7.99627590179443,9.23,1.06066012382507,0.0,0.0,5.0,3.0,0.353553384542465,0.0,0.0,0.0,208.438781738281,0.0,0.0,0.0,0.0,0.0,0.0,198.32487487793,1.11237239837646,254.013122558594,0.0,230.946090698242,0.20412415266037,0.77616161108017,159.796249389648,1.0,0.0,0.0,0.0,79.263427734375,0.0,18.9125232696533,0.0,0.0,0.0,0.0,0.0,0.168171614408493,0.0,0.0,-0.0867317318916321,0.0,0.0,0.0,-0.0128095149993896,14.0052080154419,0.0,0.0,0.0154554387554526,0.0,0.0,0.0,0.0,6.49230432510376,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.981800019741058,1.0,0.0,0.0,24.0,0.0,24.0,2.0,4.0,76.0539979934692,0.0,0.61237245798111,16.9539222717285,0.20412415266037,36.9386405944824,0.0,0.0,-18.0019187927246,0.0,0.0,0.0,0.0,-8.81133651733398,0.0,0.0,0.0,26.762,1.24229311943054,0.0,0.0
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,2.0,0.0,19.9312992095947,0.0,0.261664390563965,3.0,0.0,0.430435240268707,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,8.74565601348877,0.0,0.0,0.121564693748951,0.0,0.0,0.0,0.0,0.0,0.0,0.201651781797409,0.0,0.0,0.0,0.0,-0.0547199286520481,3.52908158302307,0.0,0.494018852710724,0.0,-0.0157188531011343,0.0,0.0,4.0,0.0,1.5824,14.1242589950562,0.0,1.33333337306976,0.0,-3.83273816108704,0.0,1.0,0.0,,-1.10099291801453,0.0,0.0,2.0,0.0,2.0,0.333333104848862,0.0,0.0,0.0,0.048163253813982,0.0,0.0,0.0,55.9185638427734,4.0,6.43870115280151,3.20710682868958,12.1100368499756,12.0,0.0,1.35355341434479,12.3743438720703,0.0,0.0,15.173978805542,1.20710682868958,109.0,-0.175211980938911,211.287689208984,0.0,1.96849429607391,0.0,57.3347129821777,5.170485496521,0.0,7.43793439865112,0.0,3.0,11.8900003433228,3.5773503780365,0.0,0.994768679141998,0.598798155784607,0.0,1.73205077648163,1.42615008354187,0.0,0.0,0.0,264.656036376953,1.73205077648163,12.0,0.0,3.0,0.0,1.89999997615814,0.0,1.74837613105774,0.0,0.0,0.196872562170029,0.577350258827209,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,1.84800004959106,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.798348248004913,0.0,0.0,0.0,0.0,0.0,0.0,0.216638594865799,3.22525691986084,0.028104156255722,4.0,6.17570829391479,3.0,0.0,0.0,0.0,0.074145182967186,3.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,124.397674560547,0.0,0.0,0.0,0.0,0.0,0.0,101.47240447998,0.353553384542465,157.919326782227,0.0,83.0596542358398,0.0,0.368415772914886,71.8166732788086,1.0,0.0,0.0,1.0,0.0,0.0,11.5980243682861,1.0,0.0,0.0,0.0,0.0,0.00335499970242381,0.0,0.0,-0.00190073996782303,0.0,0.0,0.0,0.000223240029299632,7.73484563827515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.51082158088684,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,1.79589998722076,0.0,0.0,0.0,9.0,0.0,12.0,1.0,2.0,48.0439987182617,0.0,0.0,9.1530818939209,0.0,53.3683624267578,0.0,0.0,-14.4819602966309,0.0,0.0,0.0,0.0,-4.16008949279785,0.0,0.0,0.0,20.488,1.51904106140137,0.0,0.0
-InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.0,14.0,3.0,121.12149810791,1.0,2.47153663635254,7.0,0.0,0.278558373451233,0.0,0.0,24.638671875,0.0,11.2276543209877,0.0,6.29250891795482,34.7507972717285,0.0,47.0,0.183111295104027,14.8815784454346,0.0,0.0,30.4315414428711,0.0,0.0,0.367988616228104,0.0,0.0,0.0,0.25,-0.925823867321014,17.1682319641113,0.0,0.435289680957794,0.0641500279307365,-0.0731776356697083,1.0,0.0,24.638671875,0.376823514699936,3.2934,170.232971191406,0.0,11.2276544570923,0.725091516971588,-428.289733886719,1.0,1.0,0.0,6.29250907897949,-33.8522567749023,1.0,0.0,2.0,0.0,7.0,0.419832020998001,214.579223632812,0.0,0.0,0.334944665431976,0.0,8.0,0.0,292.370941162109,30.0,12.5283632278442,17.1495342254639,18.9984073638916,154.0,0.0,10.1655149459839,65.7752075195312,0.0,0.315488129854202,735.577087402344,8.01928520202637,2730.06005859375,-0.392150163650513,429.862487792969,0.0,21.7545413970947,5.4524245262146,1081.49255371094,3.79633736610413,4.24827909469604,31.984920501709,0.0,5.90689039230347,11.9883785247803,21.8361339569092,2.97621965408325,0.960716545581818,0.527351975440979,0.0,14.2737646102905,1.3824737071991,5.0,1.92477440834045,0.0,465.570678710938,13.347635269165,58.0,1.25209808349609,32.0,9.89836502075195,3.44000005722046,0.0,9.91434001922607,0.0,0.0,0.103899396955967,2.40474414825439,8.96189975738525,3.0,0.684511840343475,0.0,0.0,0.0,6.99062824249268,0.5,5.0,0.0,0.403665900230408,5.17554903030396,4.16670608520508,0.5,0.0,0.0,0.0,3.88387799263,4.53799104690552,0.0,0.0,0.0,2.0,0.0,82.6900024414062,0.0,0.0,3.0,2.0,2476.0,0.0,0.0,2.04299998283386,0.0,1.0,0.0,0.0,0.0372678004205227,0.0,0.0,5.0,0.160255745053291,0.0,0.0,32.0,0.274382889270782,0.0,16.0,0.632011413574219,0.0,0.0,0.0,0.0,0.0,0.0,1.59007966518402,0.512799203395844,0.0470262803137302,34.9599075317383,0.431309461593628,34.4087104797363,0.0,0.0,8.0,0.143959894776344,49.9277038574219,85.52,4.3781533241272,0.0,0.0,32.0,50.8208618164062,7.96338081359863,0.0,0.0,56.2303924560547,2160.64477539062,12.0,0.0,0.0,11.2098627090454,0.0,0.0,2580.85205078125,1.10829472541809,179.575057983398,0.0,3730.67065429688,0.0,0.155744194984436,1711.19152832031,1.0,0.0,3.0,1.0,3974.01171875,0.215764567255974,81.7566833496094,0.0,3958.04418945312,0.0,0.0,0.0,0.508023798465729,0.0,1.0,-0.174432784318924,0.0,0.0,0.0,-0.0170141793787479,218.090713500977,12.0,0.0,-0.133374333381653,0.0,1.47084140777588,4.0,6.0,83.7373123168945,0.106785535812378,0.0,0.0,0.0,11.4635934829712,12.0,11.0,0.0,2.0,2.0,0.716099977493286,1.0,0.0,0.0,680.0,0.0,154.0,13.0,2.0,385.264989852905,1.0,2.08867263793945,3.55276966094971,3.31490421295166,250.28742980957,4.2758412361145,0.0,-629.699035644531,0.0,0.0,0.0,2.0,-49.7717590332031,0.0,8.0,0.0,113.6921,4.78235483169556,0.0,0.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,7.0,2.0,38.9272994995117,0.0,0.996981024742126,2.0,0.0,0.220932096242905,0.0,,11.0,0.0,6.69421487603306,2.0,4.44444444444444,14.9632768630981,,12.0,0.231473550200462,1.10520946979523,0.0,0.0,1.31037068367004,0.0,0.0,0.327361315488815,0.0,0.0,0.0,0.5,-0.408757984638214,7.27175712585449,0.0,0.582728326320648,0.0,-0.0815185755491257,0.0,0.0,11.0,0.0,-0.104,42.2608184814453,0.0,6.69421482086182,0.0,-52.7687530517578,0.0,0.0,0.0,4.44444465637207,-10.5236682891846,0.0,0.0,4.0,0.0,6.0,0.446307003498077,103.973709106445,0.0,0.0,0.236346185207367,0.0,5.0,0.0,86.8345260620117,11.0,7.57672929763794,6.2656364440918,15.9987049102783,42.0,0.0,3.20918464660645,21.8407230377197,0.0,0.289379835128784,108.425476074219,1.70274019241333,331.059997558594,-0.418947279453278,241.678009033203,,5.93593645095825,0.982183933258057,301.769989013672,3.34167456626892,0.467294007539749,16.5209102630615,0.0,4.45943164825439,11.9963998794556,8.69023418426514,0.165347322821617,0.656183660030365,0.597933113574982,0.0,5.25674867630005,1.62696850299835,0.0,0.070295438170433,0.0,255.324691772461,3.69608855247498,22.0,0.0198938716202974,10.0,2.86651206016541,1.35000002384186,0.0,4.66821146011353,0.0,0.0,0.189249560236931,0.402368932962418,1.85521471500397,6.0,0.710620164871216,0.0,0.0,0.0,0.724344193935394,0.0,6.0,0.333333343267441,0.117851130664349,0.333333343267441,0.965489387512207,0.428571432828903,1.41421353816986,0.0,0.0,0.16666667163372,0.333333343267441,,0.0,0.0,2.0,0.0,85.4899978637695,0.0,0.0,2.0,2.0,176.0,0.0,0.0,-0.633000016212463,0.0,0.75,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.672638714313507,0.0,0.0,0.0,1.0,0.0,0.0,0.839886844158173,0.000207360004424118,0.0459810271859169,14.4033708572388,0.428518325090408,12.2423791885376,0.0,0.0,5.0,0.13710318505764,14.017219543457,85.49,1.11785113811493,0.0,0.0,10.0,15.2938442230225,1.50592231750488,,0.0,13.1548585891724,375.6611328125,0.0,0.0,0.0,1.0648478269577,0.0,0.0,381.028472900391,0.115432038903236,124.0576171875,0.0,415.246032714844,0.0,0.315409749746323,448.636108398438,1.0,0.0,2.0,1.0,396.278686523438,0.0141421351581812,45.8104019165039,0.0,290.23193359375,,0.0,0.0,0.307690382003784,0.0,1.0,-0.191014602780342,0.0,0.0,0.0,0.0798303931951523,28.5045146942139,0.0,0.0,-0.0298642683774233,,0.577757060527802,0.0,0.0,13.7556161880493,-0.0459855310618877,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0143999997526407,0.0,0.0,0.0,107.0,0.0,42.0,6.0,1.0,150.072997093201,1.0,0.246069297194481,8.81184387207031,0.238944873213768,117.620391845703,0.141161993145943,,-146.866104125977,0.0,0.0,0.0,3.0,-29.289493560791,0.0,0.0,0.0,40.1916,1.60656452178955,0.0,0.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,8.0,0.0,57.9244995117188,0.0,0.538177728652954,3.0,0.0,0.299823224544525,0.0,,11.0769230769231,0.0,5.671875,0.0,3.0,19.1368980407715,,17.0,0.239458456635475,4.55655384063721,0.0,0.0,7.67819404602051,0.0,0.0,0.216416105628014,0.0,0.0,0.0,0.307692307692308,-0.225703448057175,11.3144569396973,0.0,0.394278764724731,0.0,-0.0324533060193062,0.0,0.0,11.0769233703613,0.0680413842201233,2.4323,45.6067581176758,0.0,5.671875,0.144337564706802,-47.5639381408691,0.0,1.0,0.0,3.0,-6.8390941619873,0.0,0.0,0.0,0.0,8.0,0.347760766744614,28.9345264434814,0.0,0.0,0.106572493910789,0.0,4.0,0.0,165.129684448242,13.0,8.94060325622559,8.04011154174805,15.9982604980469,58.0,0.0,4.13282871246338,30.2991027832031,0.0,0.0630298927426338,172.216094970703,2.68213486671448,573.02001953125,-0.374986231327057,359.712341308594,,8.84179878234863,1.82799136638641,375.149139404297,4.86938667297363,1.1742707490921,19.2606449127197,0.0,4.70043992996216,11.9962329864502,9.68179798126221,0.713634252548218,0.758163273334503,0.476901978254318,0.0,6.31239175796509,1.21894145011902,0.0,0.349420428276062,0.0,430.125854492188,4.80440902709961,27.0,0.167217239737511,13.0,3.99413347244263,2.45000004768372,0.0,7.38394212722778,0.0,0.0,0.101118057966232,0.537457466125488,3.13182878494263,2.0,0.936970114707947,0.0,0.0,0.0,2.22964811325073,0.458566069602966,2.0,0.0,0.0833333358168602,1.31221628189087,3.90690088272095,0.5,0.0,0.0,0.0,0.770279943943024,2.62798619270325,,0.0,0.0,0.0,0.0,18.4599990844727,0.0,0.0,0.0,0.0,256.0,0.333333343267441,0.0,2.54399991035461,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0240562614053488,0.0,0.0,13.0,0.0366521999239922,0.0,6.0,0.783583879470825,0.0,0.0,0.0,0.0,0.0,0.0,0.817210853099823,1.53586447238922,0.0419566668570042,14.5489377975464,0.629645228385925,14.3283681869507,0.0,0.0,4.0,0.0475654937326908,17.3283672332764,18.46,1.42534029483795,0.0,0.0,13.0,19.1028366088867,2.22720551490784,0.0,0.0,15.6604595184326,673.650634765625,6.0,0.0,0.0,2.5791871547699,0.0,0.0,735.050476074219,0.235702261328697,260.3642578125,0.0,924.038940429688,0.0,0.331758260726929,478.760620117188,1.0,0.0,0.0,0.0,894.884338378906,0.0138888889923692,34.1586723327637,1.0,641.37451171875,,0.0,0.0,0.309429407119751,0.0,0.0,-0.176810875535011,0.0,0.0,0.0,-0.0449164845049381,55.6435470581055,6.0,0.0,0.15249215066433,0.0,0.0,3.0,1.0,30.8483734130859,-0.120921172201633,0.0,0.0,0.0,1.65096366405487,6.0,3.0,0.0,1.0,1.0,1.2393000125885,0.0,0.0,0.0,151.0,0.0,58.0,7.0,2.0,164.118995666504,0.0,0.492496848106384,5.02638864517212,0.624802708625793,99.3480606079102,0.60365754365921,,-103.611511230469,0.0,0.0,0.0,1.0,-14.8980274200439,0.0,3.0,0.0,53.447,3.39233708381653,0.0,0.0
-InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.0,8.0,0.0,2.88579988479614,0.0,0.0580434650182724,0.0,0.0,0.357400685548782,0.0,0.0,12.7190082644628,0.0,4.77685950413223,0.0,1.9192003331945,11.0948629379272,0.0,37.0,0.228063508868217,11.3588514328003,0.0,0.0,23.7199459075928,0.0,0.0,0.531472325325012,0.0,0.0,0.0,0.0454545454545455,-0.409192472696304,11.2024736404419,0.0,0.520525693893433,0.0,-0.0406031087040901,0.0,0.0,12.7190084457397,0.234708055853844,5.0154,137.055068969727,0.0,4.77685928344727,0.556452393531799,-105.521774291992,0.0,0.0,0.0,1.91920030117035,-10.4706516265869,0.0,0.0,0.0,0.0,19.0,0.0721567049622536,0.0,0.0,0.0,0.162157222628593,0.0,1.0,0.0,120.823028564453,19.0,11.2300806045532,9.95986270904541,15.9959239959717,110.0,0.0,6.06482315063477,36.8651351928711,0.0,0.0,93.0243682861328,4.69783401489258,619.030029296875,-0.154957488179207,237.926330566406,0.0,7.75808715820312,3.70234870910645,183.184829711914,3.94892573356628,2.8791196346283,15.2773294448853,0.0,5.24792766571045,11.8500003814697,12.9827632904053,2.20071029663086,0.781172275543213,0.516554057598114,0.0,9.25401973724365,1.10923647880554,0.0,1.37704575061798,0.0,507.816986083984,8.66962051391602,28.0,0.903378665447235,22.0,7.77773332595825,2.89000010490417,0.0,7.14065790176392,0.0,0.0,0.17430254817009,1.327721118927,7.16763401031494,2.0,1.0,0.0,0.0,0.0,6.44055080413818,0.0,0.0,0.0,0.440702944993973,4.93668413162231,0.0,0.5,0.0,0.0,6.0,3.95706343650818,0.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,596.0,0.0,0.0,6.95699977874756,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0865562632679939,0.0,0.0,22.0,0.171763509511948,0.0,19.0,0.46852770447731,0.0,0.0,0.0,0.0,0.0,0.0,0.360730022192001,0.00217155995778739,0.0300843212753534,20.9089260101318,1.7431423664093,23.2731170654297,0.0,0.0,1.0,0.00518130790442228,34.7710227966309,45.82,3.5546669960022,0.0,0.0,22.0,38.8269233703613,6.40637397766113,0.0,0.0,35.4911079406738,1428.90856933594,16.0,0.0,0.0,10.1799898147583,0.0,0.0,1781.34252929688,0.548986315727234,-31.9643383026123,0.0,2711.5166015625,0.0,0.164554670453072,390.979736328125,1.0,0.0,0.0,0.0,2907.99926757812,0.125559389591217,35.8962783813477,0.0,2313.82104492188,0.0,0.0,0.0,0.0570435300469398,0.0,0.0,0.000557304476387799,0.0,0.0,0.0,-0.016223045065999,42.0983352661133,10.0,0.0,-0.0115081313997507,0.0,0.5,1.0,0.0,29.2364253997803,-0.00129100040066987,0.0,0.0,0.0,10.6712808609009,19.0,3.0,0.0,6.0,0.0,-0.0465999990701675,0.0,0.0,0.0,264.0,1.0,110.0,7.0,0.0,238.180994033813,2.0,1.33495843410492,6.94982767105103,2.0941755771637,269.890655517578,2.83492112159729,0.0,-207.794891357422,0.0,0.0,0.0,0.0,-20.6189479827881,0.0,9.0,0.0,78.968,4.00377178192139,0.0,0.0
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,9.0,1.0,90.2273025512695,0.0,0.526488661766052,0.0,0.0,0.367337614297867,0.0,0.0,16.1938775510204,1.0,6.02055164954029,0.0,2.33333333333333,21.7404842376709,0.0,47.0,0.199315741658211,3.63587737083435,0.0,0.0,18.3096237182617,0.0,0.0,0.323717057704926,0.0,0.0,0.0,0.0357142857142857,-0.681745290756226,15.681097984314,0.0,0.436927646398544,0.196418553590775,-0.0703242421150208,0.0,0.0,16.1938781738281,0.522165536880493,3.0064,104.474418640137,0.0,6.02055168151855,1.01781952381134,-220.022201538086,0.0,1.0,0.0,2.33333325386047,-22.6960048675537,3.0,0.0,1.0,0.0,18.0,0.259667009115219,143.647201538086,0.0,0.0,0.260079950094223,0.0,1.0,0.0,218.259323120117,24.0,10.6924905776978,12.6072568893433,15.9999418258667,142.0,0.0,7.4696249961853,44.4935150146484,0.0,0.252856999635696,459.652221679688,5.75286388397217,1048.06005859375,-0.359740793704987,384.194030761719,0.0,16.6183490753174,4.50429058074951,809.109252929688,5.18460464477539,3.43170738220215,29.2526836395264,0.0,5.58496236801147,11.8999996185303,16.4219207763672,2.33435201644897,0.802364945411682,0.519814908504486,0.0,11.6858720779419,1.21640956401825,2.0,1.52248334884644,0.0,424.449401855469,10.9136419296265,36.0,1.02271699905396,28.0,10.2500095367432,2.77999997138977,0.0,9.39435195922852,0.0,0.0,0.103427432477474,1.70031785964966,9.78564262390137,5.0,0.747142970561981,0.0,0.0,0.0,7.89913558959961,0.0,6.0,0.0,0.577658295631409,6.41362047195435,0.944173991680145,0.444444447755814,0.0,0.0,0.0,5.16561126708984,2.4911732673645,0.0,0.0,0.0,1.0,0.0,74.2200012207031,0.0,0.0,1.0,0.0,1132.0,1.51622176170349,0.0,1.65199995040894,0.0,0.800000011920929,0.0,4.0,0.0793816149234772,0.0,0.0,2.0,0.166238144040108,0.0,0.0,28.0,0.245645403862,0.0,16.0,0.676282942295074,0.0,0.0,0.0,0.0,0.0,0.0,1.42424595355988,1.28890609741211,0.0514924451708794,28.6468143463135,2.17591333389282,31.3209190368652,0.0,0.0,1.0,0.0335747338831425,48.7558479309082,78.13,4.83660221099854,0.0,0.0,28.0,54.306022644043,9.52715587615967,0.0,0.0,56.4026641845703,1693.7197265625,12.0,0.0,0.0,14.2630453109741,0.0,0.0,2133.458984375,0.692337870597839,200.291473388672,0.0,3328.45458984375,0.0,0.170732736587524,1196.40649414062,1.0,0.0,1.0,1.0,3513.75122070312,0.155708998441696,69.2036437988281,0.0,3183.3310546875,0.0,0.0,0.0,0.74701189994812,0.0,0.0,-0.328907459974289,0.0,0.0,0.0,0.0975417047739029,106.264053344727,11.0,0.0,-0.480904787778854,0.0,0.25,8.0,0.0,62.0926132202148,0.585340082645416,1.39629077911377,0.0,0.0,21.3672943115234,12.0,2.0,0.0,3.0,2.0,-1.13530004024506,1.0,0.0,0.0,391.0,0.0,142.0,8.0,1.0,312.19199180603,1.0,1.65968954563141,4.59484910964966,2.53753423690796,183.902557373047,3.10514354705811,0.0,-387.297180175781,0.0,0.0,0.0,0.0,-39.9509620666504,0.0,4.0,0.0,85.5888,5.76025676727295,0.0,0.0
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,7.0,0.0,39.0746002197266,0.0,0.834219336509705,0.0,0.0,0.341241508722305,0.0,,9.09090909090909,0.0,4.79289940828402,2.0,2.84444444444444,14.1680698394775,,15.0,0.129695281386375,5.23410606384277,0.333333343267441,0.0,0.0,0.0,0.0,0.274651437997818,0.0,0.0,0.0,0.181818181818182,-0.166583105921745,5.47035884857178,0.0,0.476955860853195,0.0,-0.0359518602490425,0.0,0.0,9.09090900421143,0.0,0.2327,35.8023147583008,0.0,4.79289960861206,0.0,-21.7150192260742,0.0,0.0,0.0,2.84444451332092,-4.68652153015137,1.0,0.0,4.0,0.0,3.0,0.410187065601349,0.0,0.0,0.0,0.173792064189911,0.0,2.0,0.0,94.5531463623047,11.0,7.49679899215698,6.14088487625122,16.0168724060059,48.0,0.0,3.53005933761597,21.4719295501709,0.0,0.0,57.3488998413086,2.42417883872986,331.059997558594,-0.275196433067322,261.885467529297,,3.60048270225525,1.67962336540222,158.840225219727,3.29763245582581,1.0535089969635,9.97231769561768,0.0,4.45943164825439,11.9989995956421,8.10444831848145,0.648854851722717,0.696138501167297,0.3589988052845,0.0,5.36370325088501,1.2461416721344,0.0,0.419041931629181,0.0,361.047729492188,4.05680131912231,21.0,0.114640727639198,11.0,3.36260867118835,1.35000002384186,0.0,2.76942586898804,0.0,0.0,0.0763963386416435,0.40824830532074,2.27177762985229,6.0,1.0,0.0,0.0,0.0,1.5618349313736,0.0,6.0,0.200000002980232,0.0,1.20710682868958,0.0,0.428571432828903,2.0,0.0,0.0,0.603553414344788,0.0,,0.0,0.0,0.0,0.0,65.3399963378906,0.0,0.0,0.0,0.0,158.0,0.0,0.0,-0.153999999165535,0.0,0.75,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.725348591804504,0.0,0.0,0.0,0.0,0.0,0.0,0.439942449331284,0.220148637890816,0.0276204962283373,13.9888906478882,1.2962634563446,13.4916486740112,0.0,0.0,2.0,0.152498096227646,15.4364137649536,65.34,0.985598564147949,0.0,0.0,11.0,17.6854667663574,1.15226519107819,0.0,0.0,10.3807144165039,452.192657470703,0.0,0.0,0.0,0.986532926559448,0.0,0.0,488.458953857422,0.200000002980232,162.723175048828,0.0,577.057800292969,0.0,0.266352832317352,218.984680175781,1.0,0.0,0.0,0.0,623.486877441406,0.0,22.9526557922363,0.0,248.72021484375,,0.0,0.0,0.125104576349258,0.0,2.0,-0.0555891506373882,0.0,0.0,0.0,0.039472121745348,18.8203258514404,0.0,0.0,-0.023014223203063,,0.142857149243355,0.0,1.0,9.03728199005127,-0.0435129255056381,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.469199985265732,0.0,0.0,0.0,112.0,0.0,48.0,6.0,0.0,148.080997467041,2.0,0.364492356777191,0.980592250823975,0.378715604543686,99.1622772216797,0.299803733825684,,-60.1444549560547,0.0,0.0,0.0,5.0,-12.9803380966187,0.0,0.0,0.0,34.9134,1.86671352386475,0.0,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0,8.0,4.0,61.6183013916016,0.0,1.52642583847046,3.0,0.0,0.309635758399963,0.0,0.0,15.0588235294118,0.0,8.16326530612245,0.0,6.47933884297521,19.1368980407715,0.0,19.0,0.16332246363163,8.56995296478271,0.0,0.0,9.42196369171143,0.0,0.0,0.386705577373505,0.0,0.0,0.0,0.411764705882353,-0.822033882141113,10.9603786468506,0.0,0.430165261030197,0.0,-0.083186574280262,0.0,0.0,15.0588235855103,0.102062076330185,1.789,102.203742980957,0.0,8.16326522827148,0.0589255653321743,-217.258148193359,0.0,0.0,0.0,6.47933864593506,-21.9856662750244,0.0,0.0,2.0,0.0,6.0,0.501945376396179,197.531356811523,0.0,0.0,0.276499420404434,0.0,7.0,0.0,162.08967590332,17.0,9.7864465713501,9.0892391204834,15.9979295730591,76.0,0.0,4.94866752624512,34.1031036376953,0.0,0.384231418371201,344.559844970703,3.33992052078247,689.059997558594,-0.326867401599884,315.291442871094,0.0,20.2197265625,2.11344957351685,670.226318359375,4.29689455032349,1.32482039928436,39.330738067627,0.0,5.08746290206909,11.8500003814697,12.6733617782593,0.859748303890228,0.777906477451324,0.393758028745651,0.0,8.09222412109375,1.32586872577667,1.0,0.396211087703705,0.0,316.563415527344,7.10056400299072,31.0,0.196899726986885,17.0,4.54611206054688,2.00999999046326,0.0,6.04022741317749,0.0,0.0,0.129555895924568,1.14982986450195,3.31613230705261,6.0,0.615768551826477,0.0,0.0,0.0,2.74084258079529,0.0,6.0,0.0,0.0833333358168602,1.70748269557953,0.0,0.5,0.0,0.0,0.0,1.04676640033722,0.0,0.0,0.0,0.0,4.0,0.0,106.620002746582,0.0,0.0,4.0,2.0,564.0,0.25,0.0,2.32599997520447,0.0,1.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0320750139653683,0.0,0.0,17.0,0.0185185186564922,0.0,6.0,0.613294422626495,0.0,0.0,0.0,0.0,0.0,0.0,1.30370187759399,3.47188687324524,0.0765048414468765,20.8178520202637,1.80494058132172,19.3249225616455,2.0,0.0,7.0,0.139267608523369,25.4269866943359,106.62,1.52015936374664,0.0,0.0,17.0,21.3249225616455,1.80274939537048,0.0,0.0,21.0993919372559,813.869079589844,6.0,0.0,0.0,2.38158059120178,0.0,0.0,889.7373046875,0.331849694252014,116.488136291504,0.0,1095.99645996094,0.0,0.153296291828156,1092.82958984375,1.0,0.0,2.0,2.0,1047.97192382812,0.0481125228106976,82.0965194702148,0.0,919.112365722656,0.0,0.0,0.125,0.51091593503952,0.0,0.0,-0.420172512531281,0.0,0.0,0.0,0.238688826560974,77.1494903564453,5.0,0.0,-0.103510238230228,0.0,0.125,1.0,0.0,34.8991012573242,0.146987944841385,1.15470051765442,0.0,0.0,1.94416129589081,6.0,11.0,0.0,1.0,0.0,1.86329996585846,1.0,0.0,0.0,213.0,0.0,76.0,7.0,0.0,224.130994796753,0.0,0.596261382102966,4.98999977111816,0.661472856998444,198.803314208984,0.678584933280945,0.0,-422.603302001953,0.0,0.0,0.0,2.0,-42.7657852172852,0.0,5.0,0.0,61.798,3.39372539520264,0.0,0.0
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,2.0,11.0,0.0,15.7361001968384,0.0,0.893443703651428,0.0,0.0,0.127203583717346,0.0,0.0,14.409972299169,0.0,6.43786982248521,0.0,3.99583766909469,11.6644487380981,0.0,25.0,0.351344585418701,6.39426708221436,0.0,0.0,13.0106897354126,0.0,0.0,0.608852922916412,0.0,0.0,0.0,0.157894736842105,-0.612685739994049,12.5830726623535,0.0,0.482550531625748,0.0,-0.063666433095932,2.0,0.0,14.4099721908569,0.151374712586403,5.2171,208.737915039062,0.0,6.43787002563477,0.291233360767365,-210.051956176758,0.0,0.0,0.0,3.99583768844604,-21.8272724151611,0.0,0.0,0.0,0.0,16.0,0.393562525510788,15.6918544769287,0.0,0.0,0.219878777861595,0.0,3.0,0.0,134.10009765625,18.0,9.72992134094238,10.4811973571777,34.9698524475098,90.0,0.0,5.69029808044434,33.6535491943359,0.0,0.0267996918410063,134.944274902344,4.27145290374756,370.059997558594,-0.358482837677002,229.025894165039,0.0,9.65359783172607,2.69974112510681,230.467666625977,3.56416296958923,1.76791286468506,16.487117767334,0.0,5.16992521286011,11.8500003814697,13.1209554672241,1.06872153282166,0.965000927448273,0.548027992248535,0.0,8.55855083465576,1.42414104938507,0.0,0.533206284046173,0.0,569.831848144531,7.91611242294312,25.0,0.22688926756382,19.0,6.07945203781128,2.11999988555908,0.0,10.0890169143677,0.0,0.0,0.125786408782005,1.39516818523407,4.59700202941895,3.0,0.97320032119751,0.0,0.0,0.0,3.56158638000488,0.0,1.0,0.0,0.284517794847488,2.30855226516724,0.0,0.454545468091965,0.0,0.0,0.0,1.36995851993561,0.0,0.0,0.0,0.0,0.0,0.0,43.3699989318848,0.0,1.0,0.0,0.0,667.0,0.0,0.0,4.76300001144409,0.0,0.833333313465118,0.0,1.0,0.0,0.0,0.0,0.0,0.0518340393900871,0.0,0.0,19.0,0.0881382301449776,0.0,12.0,0.39114710688591,0.0,0.0,0.0,0.0,0.0,0.0,0.393609464168549,1.65868639945984,0.0281578991562128,36.1089019775391,0.830720663070679,24.8407764434814,0.0,0.0,3.0,0.0710036158561707,36.9063415527344,55.05,2.78576731681824,0.0,0.0,19.0,38.7280426025391,3.45401000976562,0.0,0.0,34.7267036437988,1047.96740722656,12.0,0.0,0.0,4.3356409072876,0.0,0.0,1191.30029296875,0.591416001319885,-127.471900939941,0.0,1572.40515136719,0.0,0.305923640727997,589.209655761719,1.0,0.0,0.0,0.0,1460.42578125,0.0509984381496906,53.765323638916,0.0,1075.4404296875,0.0,0.0,0.0,0.232480511069298,0.0,0.0,-0.0574504658579826,0.0,0.0,0.0,-0.0544153526425362,53.6035690307617,12.0,0.0,0.0108154136687517,0.0,0.5,5.0,0.0,26.5926284790039,-0.0737953186035156,0.333333343267441,0.0,0.0,3.08133912086487,12.0,3.0,0.0,0.0,0.0,1.2878999710083,0.0,0.0,0.0,316.0,1.0,90.0,10.0,0.0,277.041993141174,2.0,0.91360330581665,4.80050897598267,1.06673061847687,356.497802734375,1.11805987358093,0.0,-358.742004394531,0.0,0.0,0.0,0.0,-37.278205871582,0.0,7.0,0.0,71.8,1.60061204433441,0.0,0.0
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,7.0,2.0,36.4803009033203,0.0,0.835087776184082,5.0,0.0,0.136816367506981,0.0,,11.0,0.0,6.69421487603306,1.0,5.28925619834711,15.8296909332275,,11.0,0.331107705831528,3.96540641784668,0.0,,1.20855021476746,0.0,3.0,0.304389595985413,0.0,0.0,0.0,0.6,-0.315008610486984,9.44954395294189,0.0,0.365997135639191,0.0,-0.0576993450522423,0.0,,11.0,0.0,1.6528,54.9148750305176,0.0,6.69421482086182,0.0,-56.8306503295898,0.0,0.0,0.0,5.28925609588623,-10.4095287322998,0.0,0.0,2.0,0.0,6.0,0.615084111690521,83.8876037597656,0.0,0.0,0.253987193107605,0.0,6.0,0.0,125.49494934082,11.0,7.62592554092407,6.57831621170044,15.9982614517212,42.0,0.0,3.60312223434448,24.1323089599609,0.0,0.197500258684158,129.873001098633,2.23550534248352,419.049987792969,-0.355059564113617,295.458282470703,,7.52419519424438,1.31651949882507,305.765716552734,3.35397243499756,0.696967363357544,17.7145442962646,0.0,4.45943164825439,11.9963550567627,8.69023418426514,0.321456432342529,0.871007680892944,0.579034268856049,,5.21874380111694,1.56011557579041,0.0,0.179264962673187,,340.859191894531,3.90812683105469,24.0,0.0733632668852806,10.0,2.64565467834473,1.57000005245209,0.0,7.32160425186157,0.0,,0.225514903664589,0.5,1.66538822650909,5.0,0.802499711513519,0.0,0.0,0.0,0.709772825241089,0.0,5.0,0.0,0.16666667163372,0.45412415266037,1.80720400810242,0.428571432828903,1.0,0.0,0.0,0.268728733062744,0.16666667163372,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,182.0,0.0,0.0,1.76999998092651,,0.75,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.695610404014587,0.0,0.0,0.0,1.0,0.0,,0.719877660274506,0.228579610586166,0.0417061299085617,13.6289024353027,0.758858919143677,11.744101524353,1.0,0.0,6.0,0.0883733406662941,13.5189418792725,76.75,1.08925569057465,0.0,0.0,10.0,13.4082860946655,1.17258894443512,,,11.4906749725342,410.783996582031,0.0,0.0,0.0,0.71129447221756,0.0,0.0,410.78466796875,0.120710678398609,166.169784545898,0.0,433.722747802734,0.0,0.323197364807129,439.564605712891,1.0,0.0,1.0,1.0,392.755645751953,0.0158113874495029,42.2221527099609,0.0,295.199462890625,,0.0,0.0,0.157817542552948,0.333333343267441,1.0,-0.112798593938351,0.0,0.5,0.0,0.0917155593633652,34.013858795166,0.0,0.0,-0.0830141082406044,,0.25,0.0,3.0,16.6595802307129,0.0257975794374943,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,-0.478100001811981,0.0,0.0,0.0,111.0,0.0,42.0,6.0,1.0,146.084997177124,1.0,0.203561648726463,9.25031566619873,0.164600849151611,129.288497924805,0.10823579877615,,-133.798889160156,0.0,0.0,0.0,4.0,-24.5076103210449,0.0,0.0,0.0,42.3815,1.2928524017334,0.0,0.0
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,6.0,2.0,41.7888984680176,0.0,1.31561875343323,2.0,0.0,0.347282648086548,0.0,0.0,10.0833333333333,0.0,4.296875,0.0,2.77777777777778,18.8825187683105,0.0,15.0,0.0855627954006195,9.98957538604736,0.0,0.0,2.33747792243958,0.0,5.0,0.281863749027252,0.0,4.90827941894531,0.0,0.25,-0.33440563082695,6.40826559066772,0.0,0.514347910881042,0.0,-0.0769928619265556,0.0,0.0,10.0833330154419,0.0883883461356163,-0.6812,39.8655395507812,0.0,4.296875,0.125,-47.2968254089355,1.0,1.0,0.0,2.77777767181396,-10.8895244598389,0.0,0.0,1.0,1.0,3.0,0.493809670209885,108.003021240234,0.0,0.0,0.279297709465027,0.0,3.0,0.0,101.569961547852,12.0,10.4406290054321,7.38255977630615,15.9982604980469,56.0,0.0,4.60374641418457,29.8794803619385,0.0,0.28718164563179,120.503486633301,3.83529949188232,709.030029296875,-0.351368337869644,270.076049804688,0.0,5.37013149261475,2.87345194816589,320.420593261719,4.12540102005005,2.07564449310303,14.279260635376,0.0,4.58496236801147,11.9962692260742,9.02709770202637,1.36618435382843,0.582192480564117,0.509731590747833,0.0,5.68426895141602,1.51788914203644,0.0,0.54738312959671,0.0,268.076080322266,5.01218461990356,29.0,0.210281640291214,12.0,3.50547456741333,2.11999988555908,0.0,2.86716723442078,0.0,0.0,0.218680948019028,1.11535501480103,2.86981725692749,1.0,0.712818324565887,0.0,0.0,0.125,1.97514450550079,0.0,2.0,0.0,0.0,0.817513883113861,0.0,0.5,0.0,0.0,0.0,0.40129292011261,0.0,0.0,0.0,0.0,1.0,0.0,63.3199996948242,0.0,0.0,1.0,0.0,193.0,0.0,0.0,1.39100003242493,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0883883461356163,0.0,0.0,12.0,0.125,1.0,0.0,0.718136250972748,0.0,0.0,0.0,0.0,0.0,0.0,0.852003157138824,4.21193552017212,0.0379687659442425,13.9089260101318,0.859652578830719,12.8303689956665,0.0,0.0,3.0,0.205300286412239,17.6048374176025,67.77,1.79064047336578,0.0,0.0,12.0,16.1627388000488,3.11923670768738,0.0,0.0,15.4911079406738,660.860717773438,0.0,0.0,1.0,3.09226155281067,0.0,0.0,736.605102539062,0.771656513214111,164.072967529297,0.0,968.069641113281,0.125,0.279419660568237,446.183563232422,1.0,0.0,1.0,1.0,841.606750488281,0.0,43.2346687316895,0.0,548.79931640625,0.0,0.0,0.0,0.222288012504578,0.0,0.0,-0.102290071547031,0.0,0.0,0.0,0.0143602387979627,27.8837985992432,0.0,0.0,0.00916536804288626,0.0,0.5,0.0,6.0,13.0808038711548,-0.0866198390722275,0.0,0.0,0.0,0.0,0.0,4.0,0.5,0.0,0.0,-2.05229997634888,0.0,0.0,0.0,108.0,0.0,56.0,5.0,0.0,154.103996276855,1.0,1.35362613201141,8.18036556243896,1.95459342002869,106.003074645996,1.57940626144409,0.0,-125.762969970703,0.0,0.0,0.0,7.0,-28.9554080963135,0.0,0.0,0.0,45.7176,2.22547936439514,0.0,0.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,6.0,0.0,44.7696990966797,0.0,0.225014179944992,0.0,0.0,0.296813607215881,0.0,0.0,7.63888888888889,0.0,3.1640625,0.0,1.6,11.6196556091309,0.0,14.0,0.252461969852448,6.63197565078735,0.0,0.0,8.44211196899414,0.0,0.0,0.34992054104805,0.0,0.0,0.0,0.0,-0.27420175075531,6.76997232437134,0.0,0.522722363471985,0.0,-0.0601150915026665,0.0,0.0,7.63888883590698,0.151374712586403,1.5382,45.7709922790527,0.0,3.1640625,0.282117545604706,-35.8666725158691,0.0,1.0,0.0,1.60000002384186,-7.86329174041748,1.0,0.0,0.0,0.0,9.0,0.129105433821678,105.138633728027,0.0,0.0,0.266850382089615,0.0,0.0,0.0,85.0329666137695,11.0,8.57438373565674,6.04011106491089,15.9977855682373,56.0,0.0,3.64682960510254,22.7783432006836,0.0,0.29070457816124,66.6328048706055,2.58179330825806,290.019989013672,-0.303208827972412,235.113128662109,0.0,6.99449157714844,1.79486393928528,184.237335205078,4.12385606765747,1.22033607959747,19.3395214080811,0.0,4.45943164825439,11.9967565536499,7.68179845809937,0.839010834693909,0.860635697841644,0.570054054260254,0.0,5.36017322540283,1.22188186645508,0.0,0.366250514984131,0.0,256.529663085938,4.72284078598022,19.0,0.177149802446365,12.0,3.80187177658081,2.23000001907349,0.0,4.53553819656372,0.0,0.0,0.340491086244583,0.622008442878723,3.1080687046051,2.0,0.709295392036438,0.0,0.0,0.0,2.60960268974304,0.0,2.0,0.0,0.0833333358168602,1.43704426288605,0.0,0.5,0.0,0.0,0.0,0.811929047107697,0.0,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,144.0,0.0,0.0,0.76800000667572,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0532932952046394,0.0,0.0,12.0,0.0708615332841873,0.0,6.0,0.650079429149628,0.0,0.0,0.0,0.0,0.0,0.0,0.509409725666046,0.588442385196686,0.0534730888903141,12.5489377975464,11.7894926071167,12.9962759017944,0.0,0.0,0.0,0.0332370921969414,18.1028366088867,26.3,1.29197371006012,0.0,0.0,12.0,15.6604595184326,1.95425176620483,0.0,0.0,8.99627590179443,552.516235351562,6.0,0.0,0.0,2.71106457710266,0.0,0.0,629.067138671875,0.219913199543953,108.557960510254,0.0,830.081115722656,0.0,0.354353904724121,283.407409667969,1.0,0.0,0.0,1.0,700.335083007812,0.0240562614053488,41.081241607666,0.0,352.019012451172,0.0,0.0,0.0,0.244870468974113,0.0,0.0,-0.141916289925575,0.0,0.0,0.0,0.0529459789395332,19.4072151184082,5.0,0.0,-0.0294161457568407,0.0,0.0,2.0,2.0,10.5865087509155,-0.00431009288877249,0.5,0.0,0.0,1.65096366405487,6.0,0.0,0.0,1.0,0.0,0.767099976539612,0.0,0.0,0.0,108.0,0.0,56.0,5.0,0.0,140.096996307373,1.0,0.441986858844757,7.23567485809326,0.569400668144226,126.555168151855,0.627074122428894,0.0,-99.1700744628906,0.0,0.0,0.0,2.0,-21.7417221069336,0.0,4.0,0.0,40.398,2.0094199180603,0.0,0.0
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.0,10.0,1.0,72.6998977661133,0.0,0.500912487506866,2.0,0.0,0.125460997223854,0.0,0.0,12.4567474048443,0.0,6.07438016528926,1.0,3.76923076923077,15.5316905975342,0.0,20.0,0.380559772253036,12.7816572189331,0.0,0.0,12.6058540344238,0.0,0.0,0.362167239189148,0.0,0.0,0.0,0.117647058823529,-0.391959220170975,14.8231287002563,0.0,0.551712930202484,0.0,-0.0425055250525475,0.0,0.0,12.4567470550537,0.185395404696465,3.9615,107.501472473145,0.0,6.07438039779663,0.165963649749756,-116.344573974609,0.0,1.0,0.0,3.76923084259033,-12.6168413162231,0.0,0.0,1.0,0.0,15.0,0.311272829771042,71.0170669555664,0.0,0.0,0.137399479746819,0.0,2.0,0.0,189.326782226562,16.0,9.65201568603516,9.09057998657227,15.9949188232422,78.0,0.0,5.15287113189697,35.2103080749512,0.0,0.130349725484848,204.900848388672,3.57191634178162,660.02001953125,-0.348235309123993,347.503692626953,0.0,12.0211095809937,2.26532983779907,376.089447021484,4.73535633087158,1.54585325717926,22.0643901824951,0.0,5.0,11.8500003814697,11.3804693222046,1.00666975975037,0.910574018955231,0.565234780311584,0.0,7.75402021408081,1.42822051048279,0.0,0.461227238178253,0.0,473.802398681641,6.80844497680664,29.0,0.287189811468124,17.0,5.01264619827271,2.77999997138977,0.0,12.4624919891357,0.0,0.0,0.202459469437599,0.945705771446228,4.16757678985596,2.0,0.869650304317474,0.0,0.0,0.0,3.26419067382812,0.0,2.0,0.0,0.0833333358168602,1.82764005661011,1.38443660736084,0.5,0.0,0.0,0.0,1.4064017534256,1.19389832019806,0.0,0.0,0.0,1.0,0.0,32.5900001525879,0.0,0.0,1.0,1.0,483.0,0.0,0.0,2.74399995803833,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0598527938127518,0.0,0.0,17.0,0.0423489958047867,0.0,12.0,0.637832760810852,0.0,0.0,0.0,0.0,0.0,0.0,0.690301060676575,3.59898829460144,0.040498536080122,17.1344566345215,4.7878565788269,17.6644630432129,0.0,0.0,2.0,0.0337926298379898,23.3841133117676,32.59,1.58503758907318,0.0,0.0,17.0,20.6644630432129,2.47384715080261,0.0,0.0,17.8303699493408,945.531494140625,12.0,0.0,0.0,2.98875188827515,0.0,0.0,1061.57495117188,0.341202259063721,150.187942504883,0.0,1370.71142578125,0.0,0.321722656488419,589.636474609375,1.0,0.0,1.0,1.0,1261.087890625,0.0277777779847383,45.2222290039062,0.0,980.95751953125,0.0,0.0,0.0,0.131079733371735,0.0,0.0,-0.0749018043279648,0.0,0.0,0.0,0.0134195536375046,56.7836570739746,10.0,0.0,-0.000853770179674029,0.0,0.0,3.0,0.0,30.3509769439697,-0.00292302411980927,0.0,0.0,0.0,2.00414514541626,12.0,4.0,0.0,2.0,0.0,1.89709997177124,0.0,0.0,0.0,255.0,0.0,78.0,9.0,1.0,198.159995079041,0.0,0.55823427438736,11.2787857055664,0.715137958526611,197.315765380859,0.718232333660126,0.0,-213.547012329102,0.0,0.0,0.0,0.0,-23.1578369140625,0.0,9.0,0.0,67.2758,1.85972452163696,0.0,0.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.0,9.0,4.0,60.3378982543945,0.0,0.915846347808838,3.0,0.0,0.237875878810883,0.0,0.0,14.0625,0.0,6.07438016528926,1.0,4.81663516068053,23.6245193481445,0.0,20.0,0.26681786775589,0.142857149243355,0.0,0.0,1.63976919651031,0.0,0.0,0.371967881917953,0.0,0.816496610641479,0.0,0.1875,-0.654206335544586,12.5400676727295,0.0,0.411995202302933,0.0,-0.0614163875579834,1.0,0.0,14.0625,0.0680413842201233,1.09278,110.685203552246,1.0,6.07438039779663,0.164266422390938,-194.669937133789,0.0,0.0,0.0,4.81663513183594,-18.275463104248,1.0,0.0,4.0,1.0,4.0,0.380789697170258,92.009391784668,0.0,0.0,0.306596636772156,0.0,3.0,4.0,186.881362915039,16.0,9.8947925567627,10.3901281356812,34.9688529968262,76.0,0.0,5.5685772895813,35.9554824829102,0.0,0.168670877814293,328.681518554688,4.39143514633179,849.070007324219,-0.43003985285759,342.589416503906,0.0,9.53816986083984,2.19350671768188,602.536315917969,4.4922046661377,1.47768831253052,17.4852962493896,0.0,5.0,11.9530153274536,12.1817979812622,0.838843941688538,0.893857419490814,0.512208342552185,0.0,7.46465682983398,1.3049932718277,2.0,0.592630088329315,0.0,453.487243652344,7.05489540100098,33.0,0.202830567955971,16.0,4.63336229324341,1.67999994754791,0.0,8.6412410736084,1.0,0.0,0.0970291495323181,1.90403020381927,3.63458013534546,5.0,0.831329107284546,0.0,0.0,0.25,2.39183592796326,0.595275402069092,5.0,4.0612621307373,0.0,1.90850913524628,1.76032793521881,0.444444447755814,0.0,0.0,0.0,0.875172734260559,2.13413596153259,0.0,1.56827390193939,0.0,2.0,0.0,84.2699966430664,0.0,0.0,2.0,0.0,456.0,0.0,0.0,0.544000029563904,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,6.0,0.020833333954215,0.0,0.0,16.0,0.0433563962578773,0.0,6.0,0.628032147884369,0.0,0.0,0.0,0.0,0.0,0.0,1.10456466674805,1.40043556690216,0.0320539027452469,25.8726825714111,0.0366172306239605,19.7797756195068,0.0,0.0,3.0,0.0730336010456085,30.235387802124,89.75,2.39749026298523,0.0,0.0,16.0,26.4238719940186,3.52449893951416,0.0,0.0,28.9024486541748,965.335815429688,0.0,0.0,0.0,3.75694727897644,0.0,0.0,1074.71862792969,1.04173386096954,139.682174682617,0.0,1408.24291992188,0.125,0.154014647006989,959.403625488281,1.0,0.0,0.0,1.0,1277.3681640625,0.0,50.9877281188965,0.0,1132.23889160156,0.0,0.0,0.0,0.453916877508163,0.968096256256104,0.0,-0.367327481508255,0.0,0.0,0.0,0.345910608768463,72.5701675415039,0.0,0.0,-0.34142929315567,0.0,0.0,0.0,0.0,36.4226493835449,0.174907580018044,0.0,0.0,0.0,1.5,0.0,6.0,0.944940805435181,0.0,0.0,1.18340003490448,1.0,1.0,0.0,214.0,0.0,76.0,8.0,3.0,227.593996047974,0.0,0.906518399715424,0.571549355983734,1.14153695106506,202.9072265625,1.02706205844879,0.0,-356.867340087891,0.0,0.0,0.0,1.0,-33.5024337768555,0.0,0.0,0.0,60.8114,2.9829797744751,0.0,0.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.0,10.0,3.0,19.2633991241455,0.0,0.794957041740417,0.0,0.0,0.21021443605423,0.0,0.0,12.4567474048443,0.0,5.55765595463138,0.0,3.02972651605232,15.9944839477539,0.0,21.0,0.286807835102081,4.25141477584839,0.0,0.0,9.28654956817627,0.0,0.0,0.459592163562775,0.0,0.0,0.0,0.176470588235294,-0.627841949462891,10.7365980148315,0.0,0.524204850196838,0.117851130664349,-0.0565062910318375,0.0,0.0,12.4567470550537,0.234708055853844,2.5271,93.2197875976562,0.0,5.55765581130981,0.323895931243896,-127.346153259277,0.0,0.0,0.0,3.02972650527954,-11.4612588882446,1.0,0.0,1.0,0.0,9.0,0.299634635448456,25.7414245605469,0.0,0.0,0.191225305199623,0.0,3.0,2.0,109.611755371094,16.0,10.1661405563354,8.89976978302002,31.9720726013184,80.0,0.0,5.25416564941406,32.7455177307129,0.0,0.0571563951671124,149.738967895508,3.84432291984558,601.070007324219,-0.275425553321838,243.382522583008,0.0,9.77741527557373,2.77505731582642,332.481201171875,3.58039736747742,1.85767018795013,21.7098236083984,0.0,5.0,11.9989995956421,11.5436058044434,1.09794175624847,0.87833434343338,0.517229914665222,0.0,7.70270872116089,1.34106934070587,2.0,0.638539612293243,0.0,424.626800537109,6.76628255844116,28.0,0.343377232551575,17.0,5.58511114120483,1.67999994754791,0.0,7.68465280532837,0.0,0.0,0.104883171617985,1.03745746612549,4.19562721252441,5.0,0.942843616008759,0.0,0.0,0.0,2.9540581703186,0.0,4.0,0.5,0.25,2.15935635566711,0.0,0.5,0.288675129413605,0.0,0.0,1.43055689334869,0.0,0.0,0.0,0.0,2.0,0.0,125.0,0.0,1.0,1.0,0.0,472.0,0.0,0.0,2.20499992370605,0.0,1.0,0.0,0.0,0.079056940972805,0.0,0.0,3.0,0.106834717094898,0.0,0.0,17.0,0.114541046321392,1.0,11.0,0.540407836437225,0.0,0.0,1.0,0.0,0.0,0.0,0.738242983818054,0.222689613699913,0.0482046045362949,25.1166439056396,2.37359595298767,22.4712314605713,0.0,0.0,3.0,0.0740418061614037,31.5262813568115,125.0,2.42793583869934,0.0,0.0,17.0,27.4687175750732,3.05008983612061,0.0,0.0,22.6650505065918,1015.02001953125,6.0,0.0,0.0,3.25661945343018,0.0,0.0,1167.0078125,0.396617084741592,36.3968086242676,0.0,1560.53942871094,0.0,0.20823435485363,615.241271972656,1.0,0.0,0.0,0.0,1306.734375,0.0339391753077507,47.1584625244141,0.0,1036.8095703125,0.0,0.0,0.0,0.174915611743927,1.15470051765442,0.0,-0.098772220313549,0.0,0.111111111938953,0.0,0.037061370909214,49.7718124389648,5.0,0.0,-0.0191033855080605,0.0,0.5,2.0,1.0,25.2473449707031,0.00737108942121267,0.0,0.0,0.0,2.18224716186523,6.0,2.0,0.0,1.0,0.0,-0.47189998626709,0.0,0.0,0.0,252.0,1.0,80.0,9.0,0.0,228.191997528076,2.0,0.784009456634521,0.441576570272446,0.959335803985596,206.985717773438,0.891325294971466,0.0,-282.760070800781,0.0,0.0,0.0,1.0,-25.4486389160156,0.0,4.0,0.0,64.1821,2.25698781013489,0.0,0.0
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,8.0,0.0,25.5303001403809,0.0,1.30748271942139,3.0,0.0,0.295673549175262,0.0,0.0,15.0,0.0,8.18685121107266,0.0,10.2857142857143,11.0220346450806,0.0,14.0,0.134900838136673,0.5,0.56462162733078,0.0,2.0,0.0,0.0,0.729118406772614,0.0,0.0,0.0,0.571428571428571,-0.878949165344238,6.84096956253052,0.0,0.357879757881165,0.0,-0.0824280008673668,0.0,0.0,15.0,0.0,0.5495,126.309410095215,0.0,8.18685150146484,0.0,-152.265472412109,0.0,0.0,0.0,10.2857141494751,-14.2794818878174,0.0,0.0,2.0,0.0,4.0,0.522446811199188,35.4277076721191,0.0,0.0,0.286354571580887,0.0,8.0,0.0,46.9263954162598,15.0,7.17100620269775,7.00743913650513,16.0174407958984,62.0,0.0,3.27271676063538,19.131965637207,0.0,0.0851185470819473,56.5695762634277,1.98977029323578,151.119995117188,-0.215013846755028,112.745277404785,0.0,4.68888330459595,0.966812252998352,135.913970947266,2.76168203353882,0.51867014169693,11.2655029296875,0.0,4.90689039230347,11.9989995956421,11.8449354171753,0.255696803331375,0.827918946743011,0.441877275705338,0.0,6.9135913848877,1.32220387458801,1.0,0.0892033651471138,0.0,380.788360595703,6.43796873092651,20.0,0.0338578522205353,14.0,3.10926818847656,0.469999998807907,0.0,3.51079320907593,0.0,0.0,0.143301486968994,1.42886900901794,2.18477773666382,9.0,0.914881467819214,0.0,0.0,0.0,1.71696293354034,0.0,0.0,0.0,0.0,0.925776898860931,0.0,0.5,0.0,0.0,0.0,0.736781120300293,0.0,0.0,0.0,0.0,0.0,0.0,130.110000610352,0.0,3.0,0.0,0.0,424.0,0.908560276031494,0.0,0.976000010967255,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.270881623029709,0.0,0.0,0.0,0.0,0.0,0.0,0.326546669006348,0.00487203989177942,0.0270664785057306,23.0501861572266,0.253234624862671,19.9774703979492,0.0,0.0,8.0,0.191125363111496,25.7971458435059,165.15,1.21957874298096,0.0,0.0,14.0,18.8704147338867,1.33776438236237,0.0,0.0,20.9774398803711,314.39013671875,0.0,0.0,0.0,1.70570075511932,0.0,0.0,331.524932861328,0.209138229489326,-190.725494384766,0.0,379.246215820312,0.0,0.167047291994095,501.746734619141,1.0,0.0,0.0,0.0,346.561798095703,0.0,45.5733604431152,0.0,320.957824707031,0.0,0.0,0.0,0.397429376840591,0.0,0.0,-0.230479955673218,0.0,0.0,0.0,0.141419127583504,30.4619407653809,0.0,0.0,0.00772737246006727,0.0,2.65669870376587,0.0,1.0,14.3361978530884,-0.194886401295662,4.69194936752319,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,-0.0697999969124794,0.0,0.0,0.0,172.0,3.0,62.0,7.0,0.0,222.044995307922,6.0,0.209531024098396,2.90196347236633,0.198431700468063,303.470794677734,0.153724387288094,0.0,-365.832763671875,0.0,0.0,0.0,2.0,-34.3078575134277,0.0,0.0,0.0,44.263,2.0226936340332,0.0,0.0
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,22.0,3.0,216.126693725586,0.0,3.57077932357788,2.0,0.0,0.2813720703125,0.0,0.0,42.1487603305785,0.0,18.2975156226185,0.0,11.52,64.9298629760742,0.0,85.0,0.221416085958481,0.0,0.100000001490116,0.0,47.9925193786621,0.0,0.0,0.434786379337311,0.0,0.0,0.0,0.236363636363636,-1.65266108512878,39.6431121826172,0.0,0.293121427297592,0.0,-0.068244993686676,0.0,0.0,42.1487617492676,0.416666656732559,7.0693,610.801147460938,0.0,18.2975158691406,0.483413755893707,-2321.70849609375,3.0,0.0,0.0,11.5200004577637,-95.8726501464844,0.0,3.0,6.0,0.0,23.0,0.389584600925446,210.751251220703,0.0,0.0,0.315474957227707,6.0,13.0,0.0,794.029296875,51.0,13.0747861862183,29.2396697998047,31.97438621521,272.0,0.0,18.4021816253662,108.576133728027,0.0,0.177810832858086,3018.1748046875,14.3043632507324,6099.14013671875,-0.302091628313065,669.922485351562,0.0,68.7835540771484,10.0005569458008,2546.43408203125,6.05255746841431,6.83288860321045,58.0326805114746,0.0,6.67242527008057,11.9989995956421,36.9761161804199,4.77353096008301,0.78441995382309,0.513486921787262,0.0,24.0613613128662,1.19619297981262,1.0,2.81403040885925,0.0,974.504150390625,23.9040203094482,89.0,1.98990857601166,55.0,17.9319324493408,3.99000000953674,0.0,24.9178695678711,0.0,0.0,0.077561654150486,6.21711492538452,14.3518753051758,7.0,0.822189152240753,0.0,0.0,0.866025388240814,11.8503341674805,0.0714285746216774,10.0,0.0,1.63237142562866,7.91806697845459,6.44281196594238,0.5,0.0,0.433012694120407,0.0,6.58596801757812,2.87610626220703,0.0,0.0,0.0,1.0,0.0,194.729995727539,0.0,0.0,4.0,0.0,11608.0,0.0,0.0,0.791000008583069,0.0,1.0,0.0,0.0,0.0,0.0,0.0,11.0,0.143186122179031,0.0,0.0,55.0,0.182125136256218,0.0,24.0,0.565213620662689,0.0,0.0,0.0,1.0,0.0,0.0,2.14842653274536,9.83637809753418,0.0489621721208096,77.0734558105469,0.140352264046669,84.0140609741211,0.0,2.0,13.0,0.0900731310248375,102.307243347168,204.42,10.0041255950928,0.0,0.0,55.0,102.32585144043,13.6474103927612,0.0,0.0,99.3236923217773,4438.853515625,24.0,0.0,0.0,17.6677513122559,0.0,0.0,5192.74267578125,2.26886677742004,154.589599609375,0.0,7390.044921875,0.0969458445906639,0.0760462805628777,4505.259765625,1.0,0.0,3.0,2.0,7795.8310546875,0.37337201833725,138.920440673828,0.0,7518.0634765625,0.0,0.0323152802884579,0.0,0.773475348949432,0.0,2.0,-0.462437689304352,0.0,0.0,0.0,0.104948818683624,1438.87707519531,24.0,0.0,-0.0123328743502498,0.0,3.39011836051941,8.0,1.0,406.751861572266,0.0143486065790057,0.0,0.0,0.0,9.47722816467285,24.0,4.0,0.0,6.0,4.0,3.1363000869751,0.0,0.0,0.0,1827.0,0.0,272.0,21.0,2.0,712.612988471985,6.0,3.99150061607361,0.0403154604136944,4.81934833526611,515.332885742188,5.37068271636963,0.0,-1958.82556152344,0.0,0.0,0.0,4.0,-80.8877563476562,0.0,16.0,0.0,191.9459,11.154465675354,0.0,0.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,1.0,4.0,0.0,35.636100769043,0.0,0.703384160995483,3.0,0.0,0.287291556596756,0.0,0.0,6.0,0.0,3.2,0.0,3.0,8.46603488922119,0.0,4.0,0.134798154234886,0.5,0.0,0.0,2.0,0.0,0.0,0.665242314338684,0.0,0.0,0.0,0.4,-0.298972636461258,3.52318787574768,0.0,0.308224409818649,0.0,-0.0988162085413933,3.0,0.0,6.0,0.0,2.3836,56.1249389648438,0.0,3.20000004768372,0.0,-25.2236232757568,0.0,0.0,0.0,3.0,-8.33689212799072,0.0,0.0,2.0,0.0,0.0,0.346866458654404,0.0,0.0,0.0,0.102133847773075,0.0,2.0,0.0,28.2427234649658,6.0,10.7745018005371,7.05337905883789,78.91943359375,20.0,0.0,4.14090394973755,16.8939647674561,0.0,0.0,12.6928215026855,3.15693640708923,70.0299987792969,-0.191176891326904,97.2340927124023,0.0,1.43446946144104,3.37808275222778,43.6988639831543,6.09799766540527,0.642857134342194,4.93859386444092,0.0,3.58496260643005,11.9988794326782,4.99156379699707,0.0,0.64533132314682,0.588407874107361,0.0,2.80806040763855,1.24349868297577,1.0,0.0,0.0,290.461120605469,1.92166829109192,11.0,0.0,5.0,1.39384686946869,1.46000003814697,0.0,1.80762159824371,0.0,2.0,0.173232227563858,0.288675129413605,0.288675129413605,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,3.0550000667572,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.334757685661316,0.0,0.0,0.0,0.0,0.0,0.0,0.150446519255638,6.2235279083252,0.0170025993138552,100.228935241699,0.0,18.2570877075195,0.0,0.0,2.0,0.199644237756729,23.9097633361816,0.0,0.577350258827209,0.0,0.0,5.0,73.4994583129883,0.288675129413605,0.0,0.0,19.6369514465332,433.149627685547,0.0,0.0,0.0,0.0,0.0,0.0,403.634490966797,0.566946685314178,-95.9929351806641,0.0,368.651885986328,0.0,0.3819200694561,130.538787841797,1.0,0.0,0.0,0.0,222.678283691406,0.0,33.6408615112305,0.0,43.3590660095215,0.0,0.0,0.0,0.116667233407497,0.0,0.0,-0.0204532295465469,0.0,0.0,0.0,-0.0550944581627846,8.62317657470703,0.0,0.0,-0.00328892027027905,0.0,0.0,0.0,1.0,3.81304740905762,0.0205029882490635,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.49469995498657,0.0,0.0,0.0,29.0,0.0,20.0,3.0,0.0,231.293996810913,0.0,1.75631833076477,21.4370918273926,1.26254642009735,193.227020263672,0.0,0.0,-86.8399276733398,0.0,0.0,0.0,2.0,-28.7022666931152,0.0,0.0,0.0,37.229,1.01218211650848,0.0,0.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,6.0,0.0,33.8841018676758,0.0,0.715124428272247,0.0,0.0,0.414872825145721,0.0,,8.1,0.0,4.0,2.0,2.28571428571429,11.9816560745239,,11.0,0.0822438150644302,3.53277564048767,0.5,,0.0,0.0,0.0,0.291933476924896,0.0,0.0,0.0,0.2,-0.168391302227974,5.03128910064697,0.0,0.503776252269745,0.0,-0.0378645360469818,0.0,,8.10000038146973,0.0833333358168602,0.1902,34.9835052490234,0.0,4.0,0.117851130664349,-20.1789722442627,0.0,0.0,0.0,2.28571438789368,-4.53745222091675,1.0,0.0,2.0,0.0,3.0,0.382645189762115,0.0,0.0,0.0,0.1746636480093,0.0,2.0,0.0,84.8503189086914,10.0,7.20128965377808,5.43377828598022,16.0168724060059,44.0,0.0,3.03005933761597,18.3783435821533,0.0,0.0,48.9428443908691,2.11838674545288,234.059997558594,-0.274756222963333,245.111541748047,,3.46286296844482,1.38988673686981,141.383743286133,3.22278666496277,0.898887276649475,10.0033531188965,0.0,4.32192802429199,11.9989995956421,7.39734125137329,0.543834984302521,0.51672500371933,0.474021583795547,,4.86370325088501,1.36044299602509,0.0,0.159938678145409,0.0,346.170227050781,3.71515321731567,18.0,0.0480618439614773,10.0,3.04611206054688,1.24000000953674,0.0,2.22881960868835,0.0,,0.170945376157761,0.40824830532074,2.14388990402222,6.0,1.0,0.0,0.0,0.0,1.59341299533844,0.0,6.0,0.25,0.0,0.745812296867371,0.0,0.5,2.30940103530884,0.0,0.0,0.353553384542465,0.0,,0.0,,0.0,0.0,65.3399963378906,0.0,0.0,0.0,0.0,121.0,0.0,0.0,-0.017000000923872,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0500000007450581,0.0,,10.0,0.0447213612496853,0.0,0.0,0.708066523075104,0.0,0.0,0.0,0.0,0.0,0.0,0.408422619104385,0.237071603536606,0.0288972090929747,12.9888906478882,0.542976200580597,12.4916486740112,0.0,0.0,2.0,0.142135426402092,14.4640312194824,65.34,0.932625710964203,0.0,0.0,10.0,13.7130851745605,1.22850155830383,,0.0,9.46347427368164,367.281616210938,0.0,0.0,0.0,1.35230541229248,0.0,0.0,400.615081787109,0.200000002980232,144.052856445312,0.0,482.839569091797,0.0,0.254487782716751,199.675796508789,1.0,0.0,0.0,0.0,379.424194335938,0.0,23.1109275817871,0.0,185.4072265625,,0.0,0.0,0.127787634730339,0.0,2.0,-0.0815860629081726,0.0,0.0,0.0,0.107379138469696,16.0971851348877,0.0,0.0,-0.100789979100227,,0.16666667163372,0.0,1.0,7.73891067504883,0.0290541704744101,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.486900001764297,0.0,0.0,0.0,90.0,0.0,44.0,5.0,0.0,136.069997787476,2.0,0.312513738870621,0.854462385177612,0.360740959644318,101.05867767334,0.32061642408371,,-58.2920532226562,0.0,0.0,0.0,4.0,-13.1075754165649,0.0,0.0,0.0,30.0464,2.08734512329102,0.0,0.0
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0,7.0,2.0,70.934196472168,0.0,3.78351046492753e-06,0.0,0.0,0.284747153520584,0.0,0.0,13.005,2.0,4.83555555555556,0.0,1.98347107438017,10.6616563796997,0.0,35.0,0.286439388990402,4.81319952011108,0.0,0.0,16.0331611633301,0.0,0.0,0.456344544887543,0.0,0.0,0.0,0.0,-0.718478739261627,11.051664352417,0.0,0.535361468791962,0.0,-0.0922693833708763,0.0,0.0,13.0050001144409,0.17311979830265,1.8732,109.785034179688,0.0,4.83555555343628,0.462436646223068,-172.847946166992,0.0,0.0,0.0,1.98347103595734,-22.197696685791,0.0,0.0,0.0,0.0,18.0,0.22936287522316,159.161376953125,0.0,0.0,0.252414166927338,0.0,0.0,0.0,130.789855957031,18.0,10.1118154525757,9.17502498626709,15.9979286193848,100.0,0.0,5.34349584579468,33.1823425292969,0.0,0.324498385190964,205.918380737305,4.05764627456665,478.040008544922,-0.360632389783859,266.654479980469,0.0,12.3583364486694,3.02830338478088,419.826629638672,5.49807024002075,2.20604062080383,25.1961898803711,0.0,5.16992521286011,11.8999996185303,12.861442565918,1.50037264823914,0.794486939907074,0.541985213756561,0.0,8.6090612411499,1.30670952796936,0.0,0.82978481054306,0.0,331.322967529297,8.01701831817627,26.0,0.478003054857254,20.0,7.26169109344482,2.55999994277954,0.0,7.90473079681396,0.0,0.0,0.138346612453461,1.35069239139557,6.58201360702515,4.0,0.675501644611359,0.0,0.0,0.0,5.23861265182495,0.0,4.0,0.0,0.533291578292847,3.45582246780396,0.0,0.428571432828903,0.0,0.0,0.0,2.42318892478943,0.0,0.0,0.0,0.0,2.0,0.0,74.5999984741211,0.0,0.0,2.0,0.0,512.0,0.0,0.0,0.206000000238419,0.0,0.75,0.0,0.0,0.0,0.0,0.0,2.0,0.0637375190854073,0.0,0.0,20.0,0.116054050624371,0.0,12.0,0.543655455112457,0.0,0.0,0.0,0.0,0.0,0.0,0.855942964553833,0.137344360351562,0.0513700172305107,21.0978755950928,3.87766671180725,21.3283672332764,0.0,0.0,0.0,3.42347561854695e-07,32.6567344665527,74.6,3.76783084869385,0.0,0.0,20.0,39.6492881774902,7.07157707214355,0.0,0.0,38.8624114990234,1189.06872558594,12.0,0.0,0.0,11.0662279129028,0.0,0.0,1456.04833984375,0.500499069690704,42.8246459960938,0.0,2170.16137695312,0.0,0.22842188179493,772.229187011719,1.0,0.0,2.0,2.0,2336.44018554688,0.123337551951408,70.452880859375,0.0,1853.97216796875,0.0,0.0,0.0,0.366812855005264,0.0,0.0,-0.0878835543990135,0.0,0.0,0.0,0.021934911608696,35.9274368286133,10.0,0.0,-0.104478187859058,0.0,1.25397157669067,6.0,0.0,24.8756771087646,-0.156254231929779,0.0,0.0,0.0,14.3172817230225,12.0,0.0,0.0,4.0,0.0,0.370599985122681,0.0,0.0,0.0,224.0,0.0,100.0,6.0,0.0,232.149993896484,2.0,1.15068924427032,8.20955753326416,1.68299055099487,223.829849243164,2.10549235343933,0.0,-352.402587890625,0.0,0.0,0.0,0.0,-45.2566871643066,0.0,6.0,0.0,63.0786,3.14692997932434,0.0,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.0,10.1890001296997,1.0,4.45256942427363e-10,2.0,0.0,0.325145691633224,0.0,0.0,3.0,0.0,2.0,0.0,0.0,4.48262119293213,0.0,0.0,0.256140738725662,0.0,0.0,0.0,0.0,0.0,0.0,0.407641172409058,0.0,0.0,0.0,0.0,-0.116575188934803,1.89190638065338,0.0,0.655269145965576,0.0,-0.0552340820431709,1.0,0.0,3.0,0.0,1.0994,39.6291999816895,0.0,2.0,0.0,-11.3329610824585,0.0,2.0,0.0,0.0,-5.36963033676147,0.0,0.0,0.0,0.0,2.0,0.566980123519897,56.9698371887207,0.0,0.0,0.116314359009266,0.0,0.0,0.0,57.5866889953613,3.0,3.85553574562073,1.66242146492004,19.0001316070557,6.0,0.0,0.626466155052185,6.07737922668457,0.0,0.182715907692909,16.468355178833,0.154303357005119,19.0100002288818,-0.25181770324707,184.694290161133,0.0,4.02236890792847,0.0,52.8179550170898,2.7268283367157,0.0,12.9007005691528,0.0,2.58496260643005,11.9978256225586,2.70710682868958,0.0,0.554946601390839,0.801995575428009,0.0,1.41421353816986,2.02424478530884,0.0,0.0,0.0,254.824783325195,0.70710676908493,6.0,0.0,2.0,0.0,1.57000005245209,0.0,1.27676117420197,0.0,0.0,0.329684108495712,0.0,0.0,0.0,0.817284107208252,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.08800005912781,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.592358827590942,0.0,0.0,0.0,0.0,0.0,0.0,0.169399827718735,0.294957607984543,0.0413756333291531,4.50204420089722,9.80947208404541,2.58178520202637,0.0,0.0,0.0,2.35348296406812e-10,1.58178508281708,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,36.8776245117188,0.0,0.0,0.0,0.0,0.0,0.0,25.1212348937988,0.0,57.5939674377441,0.0,10.5563592910767,0.0,0.752966582775116,89.1654739379883,1.0,0.0,0.0,0.0,0.0,0.0,30.1223907470703,1.0,0.0,0.0,0.0,0.0,0.0702685862779617,0.0,0.0,-0.0280794370919466,0.0,0.0,0.0,-0.00705485558137298,2.67729997634888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.785393536090851,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.543099999427795,0.0,0.0,0.0,6.0,0.0,6.0,1.0,0.0,43.019998550415,0.0,0.0,42.8963813781738,0.0,127.100326538086,0.0,0.0,-36.3475189208984,0.0,0.0,0.0,0.0,-17.2216892242432,0.0,0.0,0.0,11.305,0.615145206451416,0.0,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,4.0,0.0,29.0034008026123,0.0,0.284037590026855,2.0,0.0,0.273166358470917,0.0,0.0,6.125,0.0,2.52,0.0,1.25,12.7768630981445,0.0,7.0,0.257296174764633,3.30192732810974,0.0,0.0,2.37841415405273,0.0,0.0,0.325116664171219,0.0,0.0,0.0,0.125,-0.208119839429855,5.6313362121582,0.0,0.503626346588135,0.117851130664349,-0.0481550022959709,0.0,0.0,6.125,0.201184466481209,0.6902,36.7786750793457,0.0,2.51999998092651,0.16666667163372,-23.5434627532959,0.0,3.0,0.0,1.25,-5.44751310348511,1.0,0.0,1.0,0.0,5.0,0.361160188913345,53.8742980957031,0.0,0.0,0.284700840711594,0.0,1.0,0.0,76.3458709716797,8.0,8.04600524902344,4.76123905181885,16.0059261322021,36.0,0.0,2.76395916938782,18.4631366729736,0.0,0.160178110003471,48.8719673156738,1.87326037883759,233.020004272461,-0.358079642057419,226.990219116211,0.0,3.66286969184875,1.33039021492004,145.305267333984,4.43168687820435,0.862038493156433,10.8903799057007,0.0,4.0,11.9886980056763,5.98312759399414,0.266030073165894,0.919003367424011,0.514905512332916,0.0,3.84253525733948,1.37969207763672,0.0,0.0831836238503456,0.0,282.465637207031,3.07651543617249,17.0,0.0131761571392417,8.0,2.56349611282349,1.89999997615814,0.0,3.80900716781616,0.0,0.0,0.322690218687057,0.402368932962418,1.82872819900513,2.0,0.839821875095367,0.0,0.0,0.0,0.664557635784149,0.0,2.0,0.0,0.117851130664349,0.25,1.51967132091522,0.5,0.0,0.0,0.0,0.0833333358168602,0.333333343267441,0.0,0.0,0.0,0.0,0.0,20.3099994659424,0.0,0.0,0.0,0.0,61.0,0.0,0.0,0.282999992370605,0.0,1.0,0.0,0.0,0.079056940972805,0.0,0.0,2.0,0.0779184103012085,0.0,0.0,8.0,0.0509087592363358,0.0,0.0,0.674883306026459,0.0,0.0,0.0,0.0,0.0,0.0,0.432019084692001,0.47596201300621,0.0323790870606899,9.13445663452148,1.88756012916565,8.83064746856689,0.0,0.0,1.0,0.0504387579858303,11.3841133117676,20.31,1.06903564929962,0.0,0.0,8.0,7.99627590179443,1.40829122066498,0.0,0.0,3.33209204673767,352.418762207031,0.0,0.0,0.0,0.735702276229858,0.0,0.0,379.096984863281,0.155836820602417,117.640495300293,0.0,461.468231201172,0.0,0.437356561422348,215.304290771484,1.0,0.0,0.0,1.0,261.143829345703,0.0263523142784834,27.0868301391602,1.0,96.5602569580078,0.0,0.0,0.0,0.183382913470268,0.0,1.0,-0.108138963580132,0.0,0.0,0.0,0.0549030713737011,14.6738138198853,0.0,0.0,-0.0361551567912102,0.0,0.0,0.0,2.0,7.37819766998291,-0.00230040540918708,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,-0.689899981021881,0.0,0.0,0.0,51.0,0.0,36.0,3.0,0.0,102.071997642517,1.0,0.35947185754776,18.9945125579834,0.430451571941376,109.349716186523,0.176353126764297,0.0,-69.9990081787109,0.0,0.0,0.0,3.0,-16.1964511871338,0.0,0.0,0.0,28.9242,1.53829169273376,0.0,0.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,5.0,1.0,52.7841987609863,0.0,0.407186955213547,0.0,0.0,0.235972762107849,0.0,0.0,6.69421487603306,0.0,2.56,0.0,1.2409972299169,12.8724489212036,0.0,11.0,0.280033528804779,3.96540641784668,0.0,0.0,5.24148273468018,0.0,0.0,0.436210960149765,0.0,0.0,0.0,0.0,-0.314193397760391,7.10426092147827,0.0,0.435548156499863,0.0962250456213951,-0.0454225800931454,0.0,0.0,6.69421482086182,0.315641134977341,2.585,65.9136047363281,0.0,2.55999994277954,0.398271471261978,-47.4761581420898,0.0,0.0,0.0,1.24099719524384,-6.86357402801514,1.0,0.0,0.0,0.0,7.0,0.168784245848656,7.56927490234375,0.0,0.0,0.147934168577194,0.0,0.0,1.0,85.191276550293,10.0,11.6328220367432,6.95313692092896,31.9733581542969,52.0,0.0,4.46010112762451,23.8875503540039,0.0,0.0194722004234791,61.3614540100098,4.12341165542603,234.029998779297,-0.266621947288513,219.157272338867,0.0,6.73655033111572,2.80100440979004,157.854293823242,7.1883978843689,2.28867197036743,17.3299903869629,0.0,4.32192802429199,11.9985752105713,6.97469139099121,1.49891066551208,0.888860642910004,0.560336410999298,0.0,4.86017322540283,1.16466879844666,1.0,0.654291927814484,0.0,381.15283203125,4.38119268417358,17.0,0.352175980806351,11.0,3.47673320770264,1.89999997615814,0.0,5.0206618309021,0.0,0.0,0.180335879325867,0.622008442878723,3.03493571281433,2.0,0.980527818202972,0.0,1.0,0.0,2.23297476768494,0.0,3.0,0.0,0.0833333358168602,1.11094164848328,0.0,0.400000005960464,0.0,0.0,0.0,0.679283082485199,0.0,0.0,0.0,0.0,1.0,0.0,79.9300003051758,0.0,0.0,1.0,0.0,108.0,0.0,0.0,1.20200002193451,0.0,0.666666686534882,0.0,0.0,0.0883883461356163,0.0,0.0,1.0,0.248425260186195,0.0,0.0,11.0,0.27322855591774,0.0,10.0,0.563789069652557,0.0,0.0,1.0,0.0,0.0,0.0,0.406085163354874,3.64580845832825,0.0445819497108459,22.6154937744141,3.86572766304016,16.3417263031006,0.0,0.0,0.0,0.0573158785700798,29.0266227722168,79.93,1.23289024829865,0.0,0.0,11.0,18.011510848999,2.06390786170959,0.0,0.0,11.1755409240723,866.390319824219,6.0,0.0,0.0,2.40370297431946,0.0,0.0,995.009033203125,0.723287105560303,49.5924301147461,0.0,1327.99682617188,0.0,0.370110929012299,279.988220214844,1.0,0.0,0.0,0.0,900.668579101562,0.0510310381650925,34.9867515563965,0.0,452.048797607422,0.0,0.0,0.0,0.0788777470588684,0.0,0.0,-0.0670983344316483,0.0,0.0,0.0,0.0322421565651894,21.6750888824463,6.0,0.0,-0.00359984207898378,0.0,0.0,2.0,0.0,11.1436586380005,-0.000906560278963298,0.0,0.0,0.0,1.88988161087036,6.0,0.0,0.0,0.0,0.0,1.90939998626709,0.0,0.0,0.0,87.0,0.0,52.0,4.0,0.0,162.218000411987,0.0,1.08230459690094,2.80147123336792,1.64560723304749,169.564849853516,1.70644152164459,0.0,-122.133926391602,0.0,0.0,0.0,0.0,-17.6567611694336,0.0,4.0,0.0,46.872,1.67641198635101,0.0,0.0
-InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,6.0,8.0,0.0,83.1691970825195,0.0,1.51614809036255,3.0,0.0,0.371619582176208,0.0,0.0,20.0,0.0,10.6875,0.0,7.55555555555556,33.1041069030762,0.0,27.0,0.131359025835991,3.1143274307251,0.0,0.0,6.15591335296631,0.0,0.0,0.546764373779297,0.0,0.0,0.0,0.631578947368421,-1.13517570495605,12.6449241638184,0.0,0.441572368144989,0.0,-0.0965700522065163,6.0,0.0,20.0,0.0,4.6829,328.348724365234,0.0,10.6875,0.0,-681.707702636719,0.0,0.0,0.0,7.55555534362793,-57.9932670593262,0.0,0.0,6.0,0.0,5.0,0.404011219739914,37.1278495788574,0.0,0.0,0.455063730478287,0.0,12.0,0.0,272.181854248047,20.0,8.77903747558594,15.0822010040283,34.9739608764648,86.0,0.0,9.06329250335693,45.759895324707,0.0,0.0479106679558754,565.095703125,5.78922080993652,776.109985351562,-0.277468144893646,351.22998046875,0.0,18.4970207214355,4.35024881362915,729.213134765625,4.36599159240723,2.80833506584167,23.8690013885498,0.0,5.32192802429199,11.9985370635986,15.5960121154785,1.24844062328339,0.827492594718933,0.524301707744598,0.0,9.47753524780273,1.36988532543182,3.0,0.582466661930084,0.0,737.811218261719,7.47059869766235,35.0,0.507346272468567,19.0,5.80852508544922,1.24000000953674,0.0,6.42967462539673,0.0,0.0,0.21916376054287,1.5391491651535,4.07282114028931,4.0,0.952089309692383,0.0,0.0,0.176776692271233,2.79787707328796,0.0,4.0,0.0,0.0,1.20710682868958,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,826.0,1.5,0.0,4.01100015640259,0.0,1.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.453235626220703,0.0,0.0,0.0,0.0,0.0,0.0,0.940994143486023,18.3655109405518,0.0308011323213577,75.0248107910156,1.1590428352356,41.4477081298828,0.0,1.0,12.0,0.119901716709137,47.0863075256348,54.57,2.70314264297485,0.0,0.0,19.0,68.7642059326172,4.35466432571411,0.0,0.0,98.7882614135742,1034.09533691406,0.0,0.0,0.0,5.61238050460815,0.0,0.0,1085.41638183594,0.5362189412117,-72.4790802001953,0.0,1299.50927734375,0.0186432246118784,0.133162572979927,1608.90515136719,1.0,0.0,0.0,0.0,1399.67517089844,0.0,98.7049102783203,0.0,1496.80285644531,0.0,0.0,0.0,0.877433478832245,0.0,0.0,-0.591778993606567,0.0,0.0,0.0,0.283053666353226,105.539916992188,0.0,0.0,0.154575809836388,0.0,0.0,0.0,3.0,47.0865631103516,-1.01828718185425,1.5,0.0,1.0,0.75,0.0,20.0,0.0,0.0,0.0,4.28550004959106,0.0,0.0,0.0,237.0,0.0,86.0,7.0,0.0,415.786991119385,1.0,1.27636277675629,0.0682617425918579,1.742511510849,423.709075927734,1.5740704536438,0.0,-879.692016601562,0.0,0.0,0.0,6.0,-74.8359069824219,0.0,0.0,0.0,86.5455,4.69910144805908,0.0,0.0
-InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,0.0,20.0,0.0,106.715103149414,0.0,1.17554044723511,8.0,0.0,0.0840773433446884,0.0,0.0,33.0,0.0,25.1036734693878,0.0,23.5102040816327,63.2823486328125,0.0,35.0,0.417756944894791,0.0,0.0,0.0,14.6694717407227,0.0,18.0,0.19054539501667,0.0,0.0,0.0,0.8125,-0.515349984169006,45.9553070068359,0.0,0.441489934921265,0.0,-0.0370439067482948,0.0,0.0,33.0,0.0,7.06610000000001,174.004501342773,0.0,25.1036739349365,0.0,-470.613433837891,0.0,3.0,0.0,23.5102043151855,-33.8281936645508,0.0,0.0,5.0,0.0,3.0,0.400945723056793,121.894508361816,0.0,0.0,0.263991564512253,0.0,26.0,0.0,739.187377929688,33.0,8.73419570922852,21.6689758300781,15.9999551773071,134.0,0.0,13.5362749099731,85.6716537475586,0.0,0.127556651830673,1999.20971679688,8.970534324646,5668.06005859375,-0.31383553147316,773.523498535156,0.0,23.5997714996338,5.61190223693848,2092.07543945312,4.43016862869263,3.49576735496521,24.6960105895996,0.0,6.04439401626587,11.8900003433228,24.5728569030762,2.15243649482727,0.957238674163818,0.471530139446259,0.0,16.0276050567627,1.31396579742432,1.0,1.26703691482544,0.0,833.716247558594,12.180609703064,83.0,0.712800562381744,32.0,8.27256107330322,3.76999998092651,0.0,40.9159660339355,0.0,0.0,0.0968223810195923,1.07014954090118,5.68509960174561,6.0,0.872443318367004,0.0,0.0,0.0,4.08136224746704,0.155218034982681,6.0,0.0,0.0,2.70396375656128,6.56653165817261,0.5,0.0,0.0,0.0,1.92675793170929,1.19216275215149,0.0,0.0,0.0,0.0,0.0,78.9000015258789,0.0,0.0,0.0,0.0,4270.0,0.908560276031494,0.0,9.63399982452393,0.0,1.0,0.0,3.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,32.0,0.0,0.0,0.0,0.809454619884491,0.0,0.0,0.0,0.0,0.0,0.0,2.18925476074219,19.0287895202637,0.0258431695401669,37.6468124389648,0.0548088029026985,34.988826751709,0.0,2.0,26.0,0.0255800783634186,40.6443252563477,78.9,1.59381365776062,0.0,0.0,32.0,40.2019500732422,1.94752335548401,0.0,0.0,41.423755645752,1573.60046386719,0.0,0.0,0.0,2.35234761238098,0.0,0.0,1601.96435546875,0.294627815485001,591.436279296875,0.0,1722.99694824219,0.0,0.11566773802042,2584.54931640625,1.0,0.0,0.0,3.0,1733.95104980469,0.0,60.0955657958984,0.0,1771.13940429688,0.0,0.0,0.0,0.829734861850739,0.0,0.0,-0.474552631378174,0.0,0.0,0.0,0.0470855385065079,442.529357910156,0.0,0.0,0.157544001936913,0.0,0.409913837909698,0.0,19.0,210.731552124023,-0.254329353570938,2.3459746837616,0.0,0.0,1.60789358615875,0.0,33.0,0.0,0.0,0.0,-4.3621997833252,0.0,0.0,0.0,940.0,0.0,134.0,19.0,3.0,420.290988922119,3.0,0.39750462770462,0.751051545143127,0.44918504357338,182.087219238281,0.460019141435623,0.0,-492.473968505859,0.0,0.0,0.0,20.0,-35.3995552062988,0.0,0.0,0.0,131.926,3.8638002872467,0.0,0.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,10.0,2.0,71.1719970703125,0.0,1.22984099388123,0.0,0.0,0.143217459321022,0.0,0.0,11.484375,0.0,5.36507936507936,0.0,3.5,13.9848976135254,0.0,18.0,0.320729106664658,11.8767204284668,0.0,0.0,14.3116302490234,0.0,0.0,0.337637603282928,0.0,0.0,0.0,0.125,-0.370650857686996,12.8361959457397,0.0,0.503461003303528,0.0,-0.0388259999454021,0.0,0.0,11.484375,0.16666667163372,2.4418,74.9294357299805,0.0,5.36507940292358,0.284517794847488,-82.2558288574219,0.0,0.0,0.0,3.5,-8.61637020111084,0.0,0.0,0.0,0.0,7.0,0.396458148956299,44.2375526428223,0.0,0.0,0.0998508855700493,0.0,2.0,0.0,146.993240356445,15.0,9.25030708312988,8.48060989379883,14.0040874481201,74.0,0.0,4.92719125747681,34.4151000976562,0.0,0.0939053297042847,161.365829467773,3.65994000434875,690.02001953125,-0.303443014621735,312.030120849609,0.0,11.446252822876,2.36768674850464,342.53955078125,5.58554124832153,1.50667929649353,24.297550201416,0.0,4.90689039230347,11.8500003814697,10.6733617782593,1.10662662982941,0.712593555450439,0.536206662654877,0.0,7.23718357086182,1.43612575531006,0.0,0.493450403213501,0.0,426.849151611328,6.48749780654907,29.0,0.27498596906662,16.0,4.93752384185791,2.67000007629395,0.0,9.76798725128174,0.0,0.0,0.113046564161777,0.985598564147949,3.60103964805603,2.0,0.906094670295715,0.0,0.0,0.0,3.21497464179993,0.0,2.0,0.0,0.0,1.65425360202789,0.0,0.5,0.0,0.0,0.0,1.06531405448914,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,404.0,0.0,0.0,0.924000024795532,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0555555559694767,0.0,0.0,16.0,0.0713587254285812,2.0,12.0,0.662362396717072,0.0,0.0,0.0,0.0,0.0,0.0,0.727126359939575,0.228866562247276,0.0515776611864567,15.7199764251709,3.37860989570618,16.3323707580566,0.0,0.0,2.0,0.0958103984594345,21.6647415161133,52.04,1.62954914569855,0.0,0.0,16.0,18.6647415161133,1.96420383453369,0.0,0.0,12.3323707580566,912.585571289062,12.0,0.0,0.0,2.76322031021118,0.0,0.0,1017.81768798828,0.428152352571487,152.973541259766,0.0,1303.4326171875,0.0,0.275504916906357,517.148254394531,1.0,0.0,0.0,0.0,1125.32653808594,0.0,42.587963104248,0.0,773.603576660156,0.0,0.0,0.100000001490116,0.0341497547924519,0.0,0.0,-0.0120241148397326,0.0,0.0,0.0,-0.00719576934352517,67.1517562866211,10.0,0.0,0.00160848628729582,0.0,0.0,4.0,1.0,32.2311210632324,0.0099826417863369,0.0,0.0,0.0,1.53261888027191,12.0,0.0,0.0,2.0,0.0,0.478399991989136,0.0,0.0,0.0,240.0,0.0,74.0,9.0,0.0,184.156995773315,0.0,0.612238883972168,5.73680257797241,0.662076830863953,159.056579589844,0.765955209732056,0.0,-174.608688354492,0.0,0.0,0.0,1.0,-18.290412902832,0.0,8.0,0.0,64.5148,1.83836734294891,0.0,0.0
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,6.0,1.0,40.089900970459,0.0,0.859224319458008,3.0,0.0,0.284138917922974,,,10.0,0.0,5.76,1.0,5.53086419753086,14.7364835739136,,9.0,0.189149662852287,1.65096366405487,0.0,,1.31037068367004,0.0,0.0,0.358593553304672,0.0,0.0,0.0,0.555555555555556,-0.32009956240654,6.59277439117432,,0.442533016204834,0.0,-0.0589089319109917,0.0,,10.0,0.0,0.5366,59.6031875610352,0.0,5.76000022888184,0.0,-53.2049598693848,0.0,1.0,0.0,5.53086423873901,-9.79147624969482,0.0,0.0,3.0,0.0,3.0,0.471704751253128,42.6862983703613,0.0,0.0,0.174011617898941,0.0,5.0,0.0,106.61058807373,10.0,7.72725963592529,6.02590990066528,16.0168724060059,38.0,,3.07532382011414,22.3655166625977,0.0,0.10470200330019,95.1662521362305,2.09094405174255,351.040008544922,-0.391404420137405,261.4970703125,,5.7046685218811,0.930291533470154,233.426116943359,3.35624957084656,0.595223367214203,13.9925508499146,0.0,4.32192802429199,11.9989995956421,7.98312759399414,0.232384234666824,0.585128366947174,0.528873682022095,,4.70190715789795,1.44311141967773,1.0,0.0762748569250107,,365.006927490234,3.69249796867371,22.0,0.0,9.0,2.0790114402771,1.67999994754791,0.0,3.86028623580933,0.0,,0.235442072153091,0.61237245798111,1.56355690956116,4.0,0.895298004150391,0.0,0.0,0.0,0.891010880470276,0.16666667163372,4.0,0.0,0.0,0.235702261328697,2.2941734790802,0.5,1.0,0.0,0.0,0.0,0.894427180290222,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,134.0,0.0,0.0,0.090999998152256,,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.64140647649765,0.0,0.0,0.0,0.0,0.0,,0.572553336620331,0.0248062498867512,0.0343212746083736,12.2689142227173,2.98965644836426,10.5779161453247,0.0,0.0,5.0,0.130328178405762,11.8823909759521,52.9,0.702015101909637,0.0,0.0,9.0,10.8823909759521,1.05889523029327,,,10.8821125030518,375.952972412109,0.0,,0.0,1.03240871429443,,0.0,375.259613037109,0.28257417678833,115.300910949707,0.0,399.824768066406,0.0,0.438446432352066,363.928558349609,1.0,0.0,1.0,0.0,337.65576171875,0.0,38.0093231201172,1.0,283.071472167969,,0.0,0.0,0.149139165878296,0.0,1.0,-0.0523344874382019,0.0,0.0,0.0,-0.013336262665689,24.9638538360596,1.0,0.0,0.0171087086200714,,0.200000002980232,0.0,1.0,12.1577405929565,-0.0517173931002617,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,1.0,0.157499998807907,0.0,0.0,0.0,81.0,0.0,38.0,5.0,1.0,132.077997207642,1.0,0.237944543361664,13.1482391357422,0.299103409051895,146.196166992188,0.196648836135864,,-130.502426147461,0.0,0.0,0.0,2.0,-24.016773223877,,0.0,0.0,39.2458,1.87326395511627,0.0,0.0
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.0,10.0,2.0,91.8352966308594,0.0,1.64716172218323,0.0,0.0,0.172584012150764,0.0,0.0,17.4156378600823,0.0,5.49728395061728,0.0,2.26420138115393,35.9406242370605,0.0,53.0,0.284593492746353,9.88078212738037,0.0,0.0,19.1567497253418,0.0,12.0,0.192057088017464,0.0,9.02748012542725,0.0,0.0,-0.312774837017059,14.3700456619263,0.0,0.462250262498856,0.0721687823534012,-0.0515284948050976,0.0,0.0,17.4156379699707,0.453541606664658,4.401,60.1432075500488,0.0,5.49728393554688,1.1479287147522,-97.9462966918945,0.0,1.0,0.0,2.26420140266418,-16.1362895965576,0.0,0.0,3.0,3.0,5.0,0.444926708936691,127.917037963867,0.0,0.0,0.160987168550491,0.0,0.0,0.0,253.009552001953,24.0,12.7642297744751,15.3462810516357,15.9969301223755,144.0,0.0,9.81630516052246,60.7033767700195,0.0,0.228586345911026,412.039031982422,9.88401985168457,2929.03002929688,-0.389397293329239,452.125274658203,0.0,12.5478849411011,9.14449596405029,736.309204101562,4.88134479522705,7.37056446075439,22.4229316711426,0.0,5.58496236801147,11.8900003433228,17.3280620574951,5.9267578125,0.850848376750946,0.49391895532608,0.0,11.2271289825439,1.40109586715698,4.0,4.55968570709229,0.0,431.683502197266,11.6210718154907,56.0,3.38091492652893,27.0,10.7686910629272,3.44000005722046,0.0,10.2428436279297,0.0,0.0,0.133360251784325,3.19566488265991,8.68899250030518,3.0,0.771413683891296,0.0,0.0,0.396689891815186,7.21958541870117,0.598408460617065,3.0,0.0,1.86344802379608,5.57715749740601,6.54774618148804,0.5,0.0,0.694335222244263,0.0,4.24999094009399,4.32477903366089,0.0,3.62324571609497,0.0,2.0,0.0,57.5299987792969,0.0,0.0,2.0,2.0,1160.0,0.0,0.0,5.11899995803833,0.0,1.0,0.0,0.0,0.0721687823534012,0.0,0.0,3.0,0.401619553565979,1.10520946979523,0.0,27.0,0.942852556705475,0.0,0.0,0.807942926883698,0.0,0.0,0.0,0.0,0.0,0.0,1.3157764673233,0.578208148479462,0.0400695316493511,26.3234062194824,3.61694765090942,27.9962768554688,0.0,1.0,0.0,0.114624671638012,46.9925537109375,57.53,8.50955963134766,0.0,0.0,27.0,55.988826751709,13.2270736694336,0.0,0.0,44.7670211791992,2203.70703125,0.0,0.0,2.0,18.9637851715088,0.0,0.0,2778.27416992188,2.53617095947266,344.650024414062,0.0,4504.02587890625,0.298970133066177,0.239043235778809,911.338195800781,1.0,0.0,2.0,2.0,4898.6611328125,1.37572276592255,51.2583045959473,0.0,3811.51879882812,0.0,0.432612061500549,0.0,0.252665162086487,0.0,0.0,-0.0690822303295135,0.0,0.0,0.0,-0.0144480392336845,102.571647644043,1.0,0.0,-0.082124724984169,0.0,0.407162636518478,0.0,8.0,46.3593101501465,0.0417371690273285,0.0,0.0,0.0,5.68821859359741,0.0,1.0,6.01918745040894,1.0,1.0,0.760399997234344,5.0,0.0,0.0,408.0,0.0,144.0,9.0,3.0,300.2279920578,1.0,6.81848001480103,3.3017246723175,10.7337303161621,107.475250244141,14.9092149734497,0.0,-175.028961181641,0.0,0.0,0.0,8.0,-28.8353729248047,0.0,0.0,0.0,93.4526,2.48004007339478,0.0,0.0
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,1.0,11.0,3.0,87.6377029418945,0.0,1.38446450233459,2.0,0.0,0.256482988595963,0.0,0.0,17.3553719008264,0.0,8.02222222222222,1.0,5.28979591836735,25.9757251739502,0.0,29.0,0.242105886340141,2.64142823219299,0.0,0.0,10.0409135818481,0.0,0.0,0.401718527078629,0.0,0.0,0.0,0.181818181818182,-0.774269700050354,15.8449373245239,0.0,0.48500195145607,0.0,-0.0629709586501122,1.0,0.0,17.3553714752197,0.136082768440247,1.7543,155.160537719727,0.0,8.0222225189209,0.348461717367172,-299.055419921875,1.0,2.0,0.0,5.28979587554932,-24.3220252990723,1.0,0.0,4.0,0.0,9.0,0.441428363323212,130.064315795898,0.0,0.0,0.269032299518585,0.0,4.0,2.0,231.081390380859,21.0,11.4962892532349,13.4622783660889,34.9688529968262,104.0,0.0,8.07812786102295,46.6262741088867,0.0,0.209280341863632,445.384765625,6.46521902084351,1180.06994628906,-0.330977261066437,371.822143554688,0.0,16.5903301239014,4.48858690261841,716.647583007812,4.30402994155884,3.10524916648865,26.6947174072266,0.0,5.39231729507446,11.8900003433228,15.4054126739502,2.03520154953003,0.794741094112396,0.605914235115051,0.0,9.95239734649658,1.53234457969666,2.0,1.23654365539551,0.0,491.419342041016,9.27861309051514,39.0,0.73370498418808,22.0,6.80193853378296,2.23000001907349,0.0,10.3965167999268,0.0,0.0,0.139542371034622,1.69999074935913,5.34840679168701,4.0,0.79071968793869,0.0,0.0,0.0,4.09283113479614,0.333333343267441,5.0,1.19055080413818,0.232307806611061,2.72409915924072,2.35995244979858,0.454545468091965,0.0,0.0,0.0,1.88826680183411,3.82938742637634,0.0,0.0,0.0,1.0,0.0,99.0199966430664,0.0,0.0,2.0,0.0,996.0,0.0,0.0,1.17999994754791,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,5.0,0.0535190440714359,0.0,0.0,22.0,0.141539007425308,0.0,12.0,0.598281443119049,0.0,0.0,1.0,0.0,0.0,0.0,1.15312385559082,6.3529200553894,0.0429532080888748,37.469409942627,1.18048477172852,28.9526023864746,0.0,0.0,4.0,0.087375819683075,43.2802772521973,106.47,2.97171974182129,0.0,0.0,22.0,43.0176963806152,4.24176168441772,0.0,0.0,42.5695838928223,1548.83410644531,6.0,0.0,0.0,5.58577871322632,0.0,0.0,1760.39465332031,0.885725677013397,122.160652160645,0.0,2330.14379882812,0.0,0.171673163771629,1197.84350585938,1.0,0.0,1.0,2.0,2270.53857421875,0.104443646967411,65.8301391601562,0.0,1917.17565917969,0.0,0.0,0.0,0.461895674467087,0.0,0.0,-0.270260214805603,0.0,0.0,0.0,0.112469278275967,136.610946655273,4.0,0.0,-0.148052766919136,0.0,0.5,3.0,1.0,62.2710075378418,0.0131403030827641,0.0,0.0,0.0,6.06963872909546,6.0,5.0,0.0,2.0,0.0,2.52049994468689,0.0,0.0,0.0,372.0,0.0,104.0,10.0,2.0,309.692995071411,1.0,1.56612730026245,2.81120753288269,2.05324554443359,249.661499023438,2.3294997215271,0.0,-481.195953369141,0.0,0.0,0.0,2.0,-39.1354217529297,0.0,3.0,0.0,81.1542,4.06395721435547,0.0,0.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,9.0,2.0,67.1669998168945,0.0,1.45728206634521,0.0,0.0,0.200350567698479,0.0,0.0,10.5155555555556,0.0,5.77777777777778,0.0,3.59183673469388,13.118483543396,0.0,15.0,0.240709409117699,12.7378730773926,0.0,0.0,7.16293048858643,0.0,0.0,0.390579998493195,0.0,0.0,0.0,0.2,-0.38309982419014,10.0246257781982,0.0,0.535768985748291,0.0,-0.0324918106198311,0.0,0.0,10.5155553817749,0.20412415266037,3.1256,73.8821105957031,0.0,5.77777767181396,0.144337564706802,-72.4671630859375,0.0,0.0,0.0,3.59183669090271,-6.14615106582642,0.0,0.0,0.0,0.0,14.0,0.488373965024948,27.0962371826172,0.0,0.0,0.0988121852278709,0.0,3.0,2.0,115.277900695801,14.0,8.66844177246094,7.77350282669067,14.0040864944458,66.0,0.0,4.57136726379395,31.3215160369873,0.0,0.0623008981347084,113.070159912109,2.98205089569092,547.02001953125,-0.222967281937599,265.052185058594,0.0,8.01712989807129,1.89875328540802,259.976043701172,6.54538106918335,1.18730998039246,18.4333477020264,0.0,4.80735492706299,11.8500003814697,9.63998222351074,0.758903026580811,0.343169569969177,0.620722591876984,0.0,6.94948959350586,1.6448655128479,0.0,0.264043152332306,0.0,407.829071044922,5.58542203903198,26.0,0.143186122179031,15.0,4.43265295028687,2.55999994277954,0.0,6.55890464782715,0.0,0.0,0.15037402510643,0.40824830532074,3.42303419113159,2.0,0.93769907951355,0.0,0.0,0.0,2.70790815353394,0.0,2.0,1.0,0.0,1.28445708751678,0.0,0.444444447755814,0.0,0.0,0.0,0.870790839195251,0.0,0.0,0.0,0.0,2.0,0.0,24.0599994659424,0.0,0.0,2.0,0.0,343.0,0.0,0.0,2.37599992752075,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0641500279307365,0.0,0.0,15.0,0.0320750139653683,0.0,12.0,0.609420001506805,0.0,0.0,0.0,0.0,0.0,0.0,0.597748756408691,1.15004181861877,0.0423827916383743,14.7199764251709,1.80966019630432,15.6923589706421,0.0,0.0,3.0,0.145370215177536,18.9971122741699,24.06,0.866025388240814,0.0,0.0,15.0,16.3294811248779,1.18728744983673,0.0,0.0,10.9971113204956,777.114624023438,12.0,0.0,0.0,1.33742988109589,0.0,0.0,848.119384765625,0.16666667163372,95.1790618896484,0.0,1019.50439453125,0.0,0.226301282644272,426.595855712891,1.0,0.0,0.0,0.0,855.850769042969,0.0,32.5648574829102,0.0,586.114501953125,0.0,0.0,0.0,0.0307658463716507,0.0,0.0,2.0498780941125e-05,0.0,0.0,0.0,-0.0190107207745314,54.8798408508301,12.0,0.0,-0.00110895384568721,0.0,0.0,2.0,0.0,25.6582012176514,0.00349704502150416,0.0,0.0,0.0,0.333333343267441,12.0,2.0,0.0,0.0,0.0,1.07239997386932,0.0,0.0,0.0,212.0,0.0,66.0,8.0,0.0,172.14599609375,0.0,0.27578341960907,3.0726215839386,0.304558366537094,169.873107910156,0.280080646276474,0.0,-166.61979675293,0.0,0.0,0.0,0.0,-14.1315097808838,0.0,10.0,0.0,60.1294,2.00843954086304,0.0,0.0
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.0,7.0,1.0,74.5651016235352,0.0,0.415556818246841,2.0,0.0,0.37129420042038,0.0,0.0,11.1111111111111,0.0,4.3491124260355,0.0,1.76454293628809,16.6248989105225,0.0,27.0,0.194090023636818,8.96037006378174,0.0,0.0,16.0852966308594,0.0,0.0,0.292746007442474,0.0,0.0,0.0,0.0555555555555556,-0.273438453674316,11.3584270477295,0.0,0.531545341014862,0.0641500279307365,-0.0378850884735584,0.0,0.0,11.1111106872559,0.378179311752319,3.3966,59.3192253112793,0.0,4.34911251068115,0.731359124183655,-55.4069290161133,0.0,0.0,0.0,1.76454293727875,-7.67666864395142,1.0,0.0,2.0,0.0,14.0,0.294898450374603,43.0300025939941,0.0,0.0,0.148732721805573,0.0,1.0,0.0,143.311126708984,16.0,10.4951543807983,9.27312278747559,14.0040884017944,88.0,0.0,5.57460737228394,36.1751022338867,0.0,0.0955914631485939,133.859283447266,4.03799438476562,784.02001953125,-0.302486836910248,318.36669921875,0.0,8.17750644683838,3.11265015602112,297.369384765625,5.90457057952881,2.41198134422302,18.166389465332,0.0,5.0,11.8500003814697,11.1209554672241,1.72691679000854,0.82245922088623,0.476659595966339,0.0,7.80886173248291,1.30310344696045,0.0,0.989876449108124,0.0,407.114807128906,6.93020248413086,30.0,0.592015862464905,18.0,6.21336984634399,2.77999997138977,0.0,6.72555208206177,0.0,0.0,0.132862970232964,0.969088971614838,5.64660453796387,1.0,0.904408514499664,0.0,0.0,0.0,4.87830018997192,0.0,2.0,0.0,0.277777791023254,3.37217712402344,2.02218580245972,0.428571432828903,0.0,0.0,4.0,2.42337965965271,1.29320466518402,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,385.0,0.0,0.0,2.05100011825562,0.0,0.75,0.0,0.0,0.0279508493840694,0.0,0.0,2.0,0.136147990822792,0.0,0.0,18.0,0.220315843820572,1.0,15.0,0.707253992557526,0.0,0.0,0.0,0.0,0.0,0.0,0.660608291625977,0.477757453918457,0.040356770157814,16.7199764251709,2.9744713306427,18.6647415161133,0.0,0.0,1.0,0.0365857742726803,27.1632976531982,30.95,2.62204074859619,0.0,0.0,18.0,27.9971122741699,4.89045429229736,0.0,0.0,23.6647415161133,1193.11608886719,13.0,0.0,0.0,7.40815782546997,0.0,0.0,1444.09790039062,0.448718994855881,186.588607788086,0.0,2139.73315429688,0.0,0.323779463768005,420.456268310547,1.0,0.0,0.0,0.0,2088.39868164062,0.103744678199291,35.2201652526855,0.0,1584.32751464844,0.0,0.0,0.0,0.0798927396535873,0.0,0.0,-0.0383247584104538,0.0,0.200000002980232,0.0,-0.00582101196050644,56.0563659667969,10.0,0.0,0.00149461149703711,0.0,0.0,1.0,0.0,32.9111747741699,-0.0138339251279831,0.0,0.0,0.0,5.29611921310425,15.0,2.0,0.0,2.0,0.0,0.691200017929077,0.0,0.0,0.0,190.0,0.0,88.0,6.0,1.0,196.167995452881,0.0,1.10366296768188,12.1585178375244,1.78581929206848,131.778091430664,2.25187015533447,0.0,-123.086898803711,0.0,0.0,0.0,1.0,-17.0537757873535,0.0,7.0,0.0,69.5304,4.21731758117676,1.0,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,2.0,0.0,16.86669921875,0.0,0.483428418636322,0.0,0.0,0.353749662637711,0.0,0.0,3.2,0.0,1.44,0.0,0.64,10.6616563796997,0.0,0.0,0.125008568167686,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.169517010450363,0.0,0.0,0.0,0.0,-0.0738108232617378,3.30574440956116,0.0,0.81501841545105,0.176776692271233,-0.0354896299540997,0.0,0.0,3.20000004768372,0.0,0.7968,15.2932271957397,0.0,1.44000005722046,0.0,-6.6589527130127,0.0,0.0,0.0,0.639999985694885,-3.20174932479858,1.0,0.0,2.0,0.0,0.0,0.618470847606659,26.2290344238281,0.0,0.0,0.0694901272654533,0.0,0.0,0.0,74.9232482910156,5.0,5.7985143661499,3.23667550086975,15.9974174499512,20.0,0.0,2.0773503780365,13.1763439178467,0.0,0.0873251557350159,32.6229629516602,1.31947922706604,149.009994506836,-0.402844548225403,249.444351196289,0.0,3.25962543487549,0.827350258827209,108.612663269043,4.99268484115601,0.510310351848602,10.8523740768433,0.0,3.32192802429199,11.9969358444214,3.5355339050293,0.0,0.294995725154877,0.722472667694092,0.0,2.5,2.15596199035645,0.0,0.0,0.0,274.131561279297,1.76776695251465,13.0,0.0,5.0,1.25,1.78999996185303,0.0,1.65290999412537,0.0,0.0,0.129341155290604,0.0,0.883883476257324,1.0,0.912674844264984,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.526000022888184,0.0,0.0,0.0,1.0,0.102062076330185,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.830483019351959,0.0,0.0,0.0,0.0,0.0,0.0,0.361607581377029,0.499707609415054,0.0361311547458172,5.77446889877319,3.45930123329163,5.66418409347534,0.0,0.0,0.0,0.146238893270493,5.66418409347534,9.23,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,150.798736572266,0.0,0.0,0.0,0.0,0.0,0.0,150.494125366211,0.0,198.528121948242,0.0,150.034713745117,0.0,0.874144494533539,130.782531738281,1.0,0.0,0.0,0.0,0.0,0.0,21.5120601654053,0.0,0.0,0.0,0.0,0.0,0.168022021651268,0.0,0.0,-0.0895852074027061,0.0,0.0,0.0,0.00557419145479798,7.53748512268066,0.0,0.0,0.0,0.0,0.0,0.0,2.0,3.29731059074402,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.706900000572205,0.0,0.0,0.0,20.0,0.0,20.0,1.0,0.0,64.0429983139038,0.0,0.0,22.9279670715332,0.0,50.9162254333496,0.0,0.0,-22.1698627471924,0.0,0.0,0.0,4.0,-10.6596851348877,0.0,0.0,0.0,20.053,1.16940593719482,0.0,0.0
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,3.0,1.0,19.729700088501,0.0,0.2617007791996,3.0,0.0,0.368055135011673,0.0,0.0,5.0,0.0,2.25,1.0,4.0,7.65244913101196,0.0,2.0,0.174866214394569,0.0,0.0,0.0,0.0,0.0,0.0,0.426865786314011,0.0,0.0,0.0,0.0,-0.197060629725456,3.99808120727539,0.0,0.594328939914703,0.0,-0.0608818046748638,0.0,0.0,5.0,0.0,0.8564,57.8105163574219,0.0,2.25,0.0,-26.6879596710205,0.0,0.0,0.0,4.0,-8.24523448944092,0.0,0.0,2.0,0.0,3.0,0.333286941051483,95.7750854492188,0.0,0.0,0.0393531024456024,0.0,0.0,0.0,77.6196823120117,5.0,6.18975353240967,3.39442729949951,16.0009727478027,16.0,0.0,1.4236067533493,11.8495512008667,0.0,0.260252416133881,35.8327674865723,1.04721355438232,101.019996643066,-0.331930011510849,210.918212890625,0.0,6.03151178359985,0.200000002980232,97.3694305419922,3.64514303207397,0.0,16.3896026611328,0.0,3.32192802429199,11.9989995956421,4.28445720672607,0.0,0.625977337360382,0.493204116821289,0.0,2.27005553245544,1.42081999778748,0.0,0.0,0.0,272.233337402344,1.80209517478943,12.0,0.0,4.0,0.816496610641479,1.57000005245209,0.0,2.26486611366272,0.0,0.0,0.53603196144104,0.40824830532074,0.0,2.0,0.739747583866119,0.0,0.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,32.5900001525879,0.0,0.0,1.0,0.0,18.0,0.0,0.0,0.428000003099442,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.573134243488312,0.0,0.0,0.0,0.0,0.0,0.0,0.26458477973938,0.0408444106578827,0.0445359461009502,6.13445711135864,25.0206451416016,4.719651222229,0.0,0.0,0.0,0.0654565915465355,4.66446256637573,32.59,0.40824830532074,0.0,0.0,4.0,2.66418385505676,0.0,0.0,0.0,0.0,127.862686157227,0.0,0.0,0.0,0.0,0.0,0.0,111.025901794434,0.223606795072556,53.8280143737793,0.0,99.3422317504883,0.0,0.577779710292816,169.889404296875,1.0,0.0,1.0,1.0,37.0827751159668,0.0,38.794620513916,0.0,0.0,0.0,0.0,0.0,0.0244477801024914,0.0,0.0,0.00615544570609927,0.0,0.0,0.0,-0.012196091003716,9.18087005615234,1.0,0.0,-0.00618324382230639,0.0,0.0,0.0,0.0,4.31059646606445,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,-0.202099993824959,0.0,0.0,0.0,19.0,0.0,16.0,2.0,2.0,66.0389986038208,0.0,0.100000001490116,28.3675765991211,0.0,157.090209960938,0.0,0.0,-72.5199737548828,0.0,0.0,0.0,0.0,-22.4050159454346,0.0,0.0,0.0,20.5695,1.47151434421539,0.0,0.0
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,3.0,1.0,11.4048004150391,0.0,0.410506784915924,0.0,0.0,0.229570537805557,0.0,0.0,5.0,0.0,2.25,0.0,4.0,4.96882820129395,0.0,2.0,0.214822322130203,0.0,0.0,0.0,0.0,0.0,0.0,0.419749796390533,0.0,0.0,0.0,0.25,-0.239306852221489,2.72460842132568,0.0,0.414162814617157,0.0,-0.0659582242369652,0.0,0.0,5.0,0.0,-1.0143,37.5006713867188,0.0,2.25,0.0,-21.3798027038574,0.0,0.0,0.0,4.0,-5.89274311065674,0.0,0.0,0.0,0.0,2.0,0.306355834007263,18.4961261749268,0.0,0.0,,0.0,1.0,0.0,51.8398666381836,5.0,,2.54816722869873,,16.0,0.0,1.08962440490723,8.23117160797119,0.0,0.0618808828294277,29.5548343658447,0.515308678150177,44.0400009155273,,173.436141967773,0.0,4.89272308349609,0.149071201682091,98.8790435791016,,0.0,16.3691577911377,0.0,3.32192802429199,,4.28445720672607,0.0,0.668206810951233,0.592931926250458,0.0,2.27005553245544,1.31345057487488,0.0,0.0,0.0,280.402740478516,1.80209517478943,9.0,0.0,4.0,0.816496610641479,1.12999999523163,0.0,1.68861174583435,0.0,0.0,0.258305698633194,0.40824830532074,0.0,2.0,0.938119113445282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,60.1599998474121,0.0,1.0,0.0,0.0,18.0,0.0,0.0,-0.968999981880188,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.580250203609467,0.0,0.0,0.0,0.0,0.0,0.0,0.330810993909836,3.61456155776978,0.0547648668289185,7.26891422271729,6.02753782272339,5.43930244445801,0.0,0.0,1.0,0.150666356086731,5.79864120483398,73.46,0.40824830532074,0.0,0.0,4.0,3.10693192481995,0.0,0.0,0.0,0.0,72.651496887207,0.0,0.0,0.0,0.0,0.0,0.0,62.7831077575684,0.0527046285569668,47.9733963012695,0.0,51.8413887023926,0.0,0.540284216403961,170.407592773438,1.0,0.0,0.0,0.0,22.8864154815674,0.0,36.0839958190918,0.0,0.0,0.0,0.0,0.0,0.137647420167923,0.0,0.0,-0.026994975283742,0.0,0.5,0.0,-0.0670321434736252,5.1643533706665,0.0,0.0,0.0252034142613411,0.0,0.5,0.0,0.0,2.00616383552551,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,-1.90120005607605,0.0,0.0,0.0,19.0,1.0,16.0,2.0,0.0,72.0229988098145,2.0,0.0304290316998959,9.99316501617432,0.0,125.462745666504,0.0,0.0,-71.5285491943359,0.0,0.0,0.0,1.0,-19.7148380279541,0.0,0.0,0.0,19.0511,0.625489830970764,0.0,0.0
-InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.0,10.0,1.0,49.8160018920898,0.0,1.06674015522003,4.0,0.0,0.11762747913599,0.0,,14.0,0.0,9.55102040816327,2.0,7.04,23.7089328765869,0.0,15.0,0.359983175992966,4.72176742553711,0.0,0.0,2.0800838470459,0.0,4.0,0.224445521831512,0.0,0.0,0.0,0.615384615384615,-0.251000851392746,15.4462060928345,0.0,0.429101705551147,0.0,-0.0351501293480396,0.0,0.0,14.0,0.0,2.484,61.7493133544922,0.0,9.55102062225342,0.0,-69.0551986694336,0.0,0.0,0.0,7.03999996185303,-9.67048168182373,0.0,0.0,4.0,0.0,6.0,0.3816998898983,60.8974075317383,0.0,0.0,0.236313298344612,0.0,8.0,0.0,213.370056152344,14.0,8.13677787780762,8.93974304199219,16.0168743133545,54.0,0.0,5.10006380081177,33.4130668640137,0.0,0.116101607680321,238.614990234375,3.09361910820007,842.049987792969,-0.334361284971237,406.792449951172,0.0,8.85610485076904,1.81778657436371,454.922210693359,3.45978689193726,0.904014766216278,16.8842658996582,0.0,4.80735492706299,11.9989995956421,10.8115549087524,0.505094707012177,0.67383223772049,0.555528998374939,0.0,6.75674867630005,1.36633062362671,0.0,0.270228981971741,0.0,463.620819091797,4.78362226486206,33.0,0.107621699571609,13.0,3.52060294151306,1.89999997615814,0.0,12.5625677108765,0.0,0.0,0.211244091391563,0.402368932962418,2.30933880805969,5.0,0.883898377418518,0.0,0.0,0.0,1.34757030010223,0.100000001490116,5.0,0.333333343267441,0.117851130664349,0.892228543758392,3.15561699867249,0.5,1.41421353816986,0.0,0.0,0.319035589694977,0.400000005960464,,0.0,0.0,1.0,0.0,65.2600021362305,0.0,0.0,1.0,1.0,364.0,0.0,0.0,2.3529999256134,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.775554478168488,0.0,0.0,0.0,1.0,0.0,0.0,0.867314398288727,0.860070765018463,0.0321900434792042,16.6289024353027,0.518180668354034,14.9102869033813,0.0,0.0,8.0,0.0690616369247437,16.6851272583008,65.26,1.06903564929962,0.0,0.0,13.0,18.0727481842041,1.40829122066498,0.0,0.0,17.3213233947754,588.924133300781,0.0,0.0,0.0,1.32914566993713,0.0,0.0,594.647888183594,0.115432038903236,289.066680908203,0.0,638.262268066406,0.0,0.298944383859634,586.576721191406,1.0,0.0,1.0,1.0,631.818481445312,0.0141421351581812,35.3211479187012,0.0,554.420349121094,,0.0,0.0,0.207670852541924,0.0,1.0,-0.169192403554916,0.0,0.0,0.0,0.149410620331764,77.9585113525391,0.0,0.0,-0.123417653143406,0.0,0.25,0.0,4.0,38.1640625,0.0534450300037861,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,-0.92739999294281,0.0,0.0,0.0,189.0,0.0,54.0,9.0,2.0,182.11799621582,1.0,0.225358620285988,6.66614627838135,0.238058820366859,117.725769042969,0.22695592045784,,-131.654525756836,0.0,0.0,0.0,6.0,-18.4368839263916,0.0,0.0,0.0,57.2478,1.81689822673798,0.0,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,6.0,2.0,9.67249965667725,0.0,0.00720698293298483,0.0,0.0,0.375656694173813,0.0,0.0,9.09090909090909,1.0,3.6,0.0,2.21453287197232,7.15524196624756,0.0,14.0,0.217439025640488,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.540097057819366,0.0,0.0,0.0,0.0909090909090909,-0.529533803462982,6.60418796539307,0.0,0.562793791294098,0.0,-0.0819321423768997,0.0,0.0,9.09090900421143,0.0680413842201233,1.4058,67.5092468261719,0.0,3.59999990463257,0.175366476178169,-66.1888961791992,0.0,0.0,0.0,2.21453285217285,-10.2410802841187,0.0,0.0,0.0,0.0,11.0,0.228187695145607,72.5088729858398,0.0,0.0,0.256013810634613,0.0,1.0,0.0,57.4854049682617,11.0,7.84440183639526,5.52032470703125,15.996922492981,52.0,0.0,2.83907103538513,19.1667575836182,0.0,0.205090448260307,56.3611030578613,2.00022840499878,179.050003051758,-0.383991569280624,162.596755981445,0.0,6.28605365753174,1.22193264961243,159.41667175293,3.57342195510864,0.655478417873383,17.7800235748291,0.0,4.45943164825439,11.8500003814697,8.43072128295898,0.391900688409805,0.588638544082642,0.52263081073761,0.0,5.10906076431274,1.3136123418808,0.0,0.137391626834869,0.0,281.036956787109,4.7717170715332,17.0,0.0325636155903339,11.0,3.58154726028442,1.57000005245209,0.0,4.11607360839844,0.0,0.0,0.222205117344856,0.971404492855072,2.19468545913696,4.0,0.794909536838531,0.0,0.0,0.0,1.74405467510223,0.0,2.0,0.0,0.333333343267441,0.978095650672913,0.0,0.5,0.0,0.0,0.0,0.336287319660187,0.0,0.0,0.0,0.0,2.0,0.0,80.3899993896484,0.0,1.0,1.0,0.0,152.0,0.0,0.0,1.11899995803833,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0240562614053488,0.0,0.0,11.0,0.0354054644703865,1.0,6.0,0.459902912378311,0.0,0.0,0.0,0.0,0.0,0.0,0.450908094644547,1.57954621315002,0.0502905771136284,14.0433835983276,5.25972652435303,12.7713947296143,0.0,0.0,1.0,0.00109127466566861,17.767578125,92.07,2.12630128860474,0.0,0.0,11.0,17.2107582092285,2.02068448066711,0.0,0.0,10.3528184890747,444.094177246094,6.0,0.0,0.0,2.72215032577515,0.0,0.0,494.47607421875,0.259686440229416,-28.3523082733154,0.0,636.739379882812,0.0,0.365949690341949,346.631134033203,1.0,0.0,1.0,0.0,535.416198730469,0.0339391753077507,46.7467918395996,0.0,258.149932861328,0.0,0.0,0.0,0.135392814874649,0.0,0.0,-0.0101671973243356,0.0,0.25,0.0,-0.0268464889377356,16.9369258880615,6.0,0.0,0.00350089464336634,0.0,0.721124768257141,3.0,0.0,10.2591419219971,-0.0597781948745251,0.0,0.0,0.0,1.65096366405487,6.0,2.0,0.0,0.0,0.0,-1.25680005550385,0.0,0.0,0.0,99.0,1.0,52.0,5.0,0.0,148.076996803284,2.0,0.42304253578186,10.3384571075439,0.36538901925087,190.949066162109,0.359964996576309,0.0,-187.214462280273,0.0,0.0,0.0,0.0,-28.9667682647705,0.0,3.0,0.0,41.3412,2.48090744018555,0.0,0.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0,8.0,0.0,19.0799007415771,0.0,0.362827092409134,0.0,0.0,0.225652575492859,0.0,0.0,14.9173553719008,0.0,5.65289256198347,0.0,2.390625,13.0108633041382,0.0,39.0,0.309450775384903,5.15518665313721,0.0,0.0,15.9953508377075,0.0,0.0,0.457701236009598,0.0,0.0,0.0,0.0454545454545455,-0.555842339992523,12.7697277069092,0.0,0.507135510444641,0.0,-0.0644991025328636,0.0,0.0,14.9173555374146,0.175925925374031,3.2018,134.978057861328,0.0,5.65289258956909,0.422030478715897,-163.920288085938,0.0,0.0,0.0,2.390625,-19.0210609436035,0.0,0.0,1.0,0.0,19.0,0.346931368112564,69.2890777587891,0.0,0.0,0.228846684098244,0.0,1.0,0.0,159.926239013672,20.0,10.7168750762939,10.5443086624146,15.9979314804077,110.0,0.0,5.98503732681274,36.7091369628906,0.0,0.127592235803604,194.217895507812,4.61456966400146,581.049987792969,-0.298709064722061,294.495849609375,0.0,10.3257026672363,3.45024061203003,357.642150878906,4.09287118911743,2.50855207443237,19.0142440795898,0.0,5.32192802429199,11.8500003814697,14.438793182373,1.74504494667053,0.733690202236176,0.553902566432953,0.0,9.51974487304688,1.40796947479248,0.0,0.994504392147064,0.0,473.761840820312,8.94760608673096,29.0,0.587092876434326,22.0,7.82905960083008,2.55999994277954,0.0,9.52537822723389,0.0,0.0,0.161840945482254,1.58440625667572,7.05717468261719,4.0,0.872407793998718,0.0,0.0,0.0,5.87548542022705,0.0,2.0,0.0,0.627484321594238,3.91169095039368,1.22054314613342,0.5,0.0,0.0,0.0,2.71424865722656,2.41710042953491,0.0,0.0,0.0,0.0,0.0,68.2799987792969,0.0,1.0,0.0,0.0,691.0,0.0,0.0,3.65100002288818,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0642361119389534,0.0,0.0,22.0,0.12639494240284,0.0,12.0,0.542298793792725,0.0,0.0,0.0,0.0,0.0,0.0,0.658579409122467,0.00459684012457728,0.0350137427449226,23.4578647613525,0.427533090114594,23.9373016357422,0.0,0.0,1.0,0.0284130647778511,36.0993919372559,79.96,4.21336126327515,0.0,0.0,22.0,43.649845123291,7.70416402816772,0.0,0.0,45.0296783447266,1326.71350097656,12.0,0.0,0.0,12.2583503723145,0.0,0.0,1627.68225097656,0.618575513362885,45.9407768249512,0.0,2438.22290039062,0.0,0.236823976039886,659.492797851562,1.0,0.0,0.0,2.0,2680.447265625,0.151394695043564,54.0405387878418,0.0,2227.60888671875,0.0,0.0,0.0,0.309093177318573,0.0,0.0,-0.0666496306657791,0.0,0.0,0.0,0.0117470845580101,54.6776008605957,9.0,0.0,-0.0187786258757114,0.0,1.31556057929993,6.0,0.0,31.949146270752,-0.213257566094398,0.0,0.0,0.0,13.8563365936279,12.0,2.0,0.0,5.0,0.0,0.0678000003099442,0.0,0.0,0.0,267.0,1.0,110.0,7.0,1.0,258.167993545532,4.0,1.39562058448792,9.55692577362061,2.01969695091248,248.555068969727,2.57593584060669,0.0,-301.850677490234,0.0,0.0,0.0,0.0,-35.026294708252,0.0,6.0,0.0,73.308,2.88152194023132,0.0,0.0
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,10.0,2.0,76.3081970214844,0.0,1.89406549930573,0.0,0.0,0.145402282476425,0.0,0.0,13.4320987654321,0.0,5.32544378698225,0.0,3.0625,18.2744846343994,0.0,26.0,0.282374829053879,8.69190216064453,0.0,0.0,12.3619976043701,0.0,0.0,0.411352932453156,0.0,0.0,0.0,0.111111111111111,-0.567344605922699,13.08376121521,0.0,0.382966190576553,0.0,-0.0685773268342018,0.0,0.0,13.4320983886719,0.16666667163372,2.7646,127.625900268555,0.0,5.32544374465942,0.25,-176.023712158203,0.0,0.0,0.0,3.0625,-21.276725769043,0.0,1.0,0.0,0.0,17.0,0.523560285568237,133.616638183594,0.0,0.0,0.206726923584938,2.0,2.0,0.0,182.63298034668,17.0,11.7693071365356,9.45710945129395,31.9720726013184,88.0,0.0,5.79518699645996,35.8255157470703,0.0,0.239882409572601,251.890380859375,4.73720693588257,628.049987792969,-0.30344232916832,327.881652832031,0.0,15.3930969238281,3.38425254821777,452.219696044922,5.74297857284546,2.13867735862732,27.6352806091309,0.0,5.08746290206909,11.8500003814697,12.4662551879883,1.49246180057526,0.494865238666534,0.583502650260925,0.0,7.99803733825684,1.49002909660339,0.0,0.86309826374054,0.0,423.392242431641,7.73495864868164,29.0,0.415875256061554,18.0,6.1361083984375,2.23000001907349,0.0,9.28728675842285,0.0,0.0,0.149826481938362,1.77670896053314,4.3415265083313,4.0,0.760117590427399,0.0,0.0,0.16666667163372,3.3709614276886,0.0,4.0,0.0,0.622008442878723,2.40543627738953,0.0,0.5,0.0,0.16666667163372,0.0,1.08662402629852,0.0,0.0,0.0,0.0,2.0,0.0,94.5599975585938,0.0,0.0,0.0,0.0,516.0,0.0,0.0,-0.99099999666214,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0555555559694767,0.0,0.0,18.0,0.0802477896213531,2.0,12.0,0.588647067546844,0.0,0.0,0.0,0.0,0.0,0.0,0.811871588230133,0.819749176502228,0.0496137179434299,25.3966674804688,0.150622010231018,26.784740447998,0.0,0.0,2.0,0.144764602184296,35.446720123291,94.56,3.72806739807129,0.0,0.0,18.0,36.000617980957,4.81010866165161,0.0,0.0,26.3286762237549,1333.55053710938,12.0,0.0,0.0,5.96599149703979,0.0,0.0,1542.65600585938,0.803003132343292,98.7544097900391,0.0,2164.1015625,0.0361295826733112,0.219285652041435,768.235656738281,1.0,0.0,0.0,0.0,2088.74853515625,0.166171491146088,65.8334655761719,0.0,1553.0087890625,0.0,0.0240863878279924,0.100000001490116,0.185845866799355,0.0,0.0,-0.058704674243927,0.0,0.0,0.0,-0.00752085261046886,85.4107513427734,12.0,0.0,0.00279146619141102,0.0,0.5,4.0,0.0,38.862232208252,-0.00862005166709423,0.0,0.0,0.0,1.53261888027191,12.0,2.0,0.0,0.0,0.0,-0.905399978160858,0.0,0.0,0.0,262.0,0.0,88.0,9.0,0.0,236.210996627808,2.0,1.5121237039566,5.20554733276367,1.69651734828949,229.127227783203,1.86147832870483,0.0,-316.015991210938,0.0,0.0,0.0,0.0,-38.1981811523438,0.0,8.0,0.0,67.2048,1.90240871906281,0.0,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,2.0,1.0,22.0650997161865,0.0,0.817429065704346,3.0,0.0,0.379644095897675,0.0,0.0,5.0,0.0,1.0,0.0,0.0,10.9320697784424,0.0,0.0,0.0470477379858494,0.0,0.0,0.0,0.0,0.0,0.0,0.249161750078201,0.0,0.0,0.0,0.0,-0.12456389516592,3.64448189735413,0.0,0.466667264699936,0.0,-0.0390196107327938,0.0,0.0,5.0,0.0,0.7772,31.2033748626709,0.0,1.0,0.0,-15.5995607376099,0.0,0.0,0.0,,-4.886559009552,0.0,0.0,3.0,1.0,0.0,0.337282091379166,63.9107513427734,0.0,0.0,0.0826524198055267,0.0,0.0,0.0,94.030029296875,5.0,6.86031246185303,3.94721364974976,15.9979419708252,20.0,0.0,1.72360682487488,14.5099296569824,0.0,0.180598378181458,47.0086059570312,2.17082047462463,176.009994506836,-0.415690958499908,265.709136962891,0.0,4.71721076965332,0.0,132.836456298828,4.57643604278564,0.0,13.3298473358154,0.0,3.32192802429199,11.9964618682861,4.5,0.0,0.981486797332764,0.478702872991562,0.0,2.0,1.28265225887299,0.0,0.0,0.0,289.972564697266,3.0,15.0,0.0,4.0,0.0,1.78999996185303,0.0,1.44344675540924,0.0,0.0,0.421008199453354,2.0,0.0,1.0,0.819401621818542,0.0,0.0,0.5,0.0,1.5,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,20.2299995422363,0.0,0.0,1.0,1.0,16.0,0.0,0.0,0.800999999046326,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.750838220119476,0.0,0.0,0.0,0.0,0.0,0.0,0.375367969274521,0.328672885894775,0.0376673489809036,5.77446889877319,14.3056344985962,4.33209180831909,0.0,0.0,0.0,0.224292248487473,6.99627590179443,20.23,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,154.24462890625,0.0,0.0,0.0,0.0,0.0,0.0,141.682571411133,1.17082035541534,177.534942626953,0.0,159.966644287109,0.223606795072556,0.780284762382507,176.917541503906,1.0,0.0,1.0,0.0,0.0,0.0,27.1382369995117,0.0,0.0,0.0,0.0,0.0,0.0706992447376251,0.0,0.0,-0.0160443913191557,0.0,0.0,0.0,-0.0193052291870117,9.58509635925293,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.30807685852051,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.573300004005432,1.0,0.0,0.0,12.0,0.0,20.0,1.0,3.0,64.0429983139038,0.0,0.0,23.3549251556396,0.0,88.174186706543,0.0,0.0,-44.0810852050781,0.0,0.0,0.0,0.0,-13.8083896636963,0.0,0.0,0.0,21.9718,1.38360607624054,0.0,0.0
-InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.0,8.0,3.0,27.4755992889404,0.0,0.539150178432465,0.0,0.0,0.181156307458878,0.0,0.0,10.5155555555556,0.0,4.24489795918367,0.0,2.34319526627219,12.0112419128418,0.0,16.0,0.322826266288757,1.0,0.0,0.0,3.69772696495056,0.0,0.0,0.573525965213776,0.0,0.0,0.0,0.133333333333333,-0.77714991569519,9.78932094573975,0.0,0.39013347029686,0.235702261328697,-0.0811360105872154,0.0,0.0,10.5155553817749,0.321975260972977,1.6421,102.282348632812,0.0,4.24489784240723,0.435857951641083,-138.596542358398,0.0,1.0,0.0,2.34319519996643,-14.4697580337524,2.0,0.0,1.0,0.0,8.0,0.375893115997314,80.7446823120117,0.0,0.0,0.277925908565521,0.0,2.0,2.0,76.0571823120117,14.0,10.7115049362183,7.62875413894653,31.9720726013184,72.0,0.0,4.55451631546021,24.2667579650879,0.0,0.191200986504555,103.060432434082,3.64481949806213,259.079986572266,-0.332243740558624,180.101119995117,0.0,9.70806407928467,2.52707648277283,244.044006347656,3.43675518035889,1.73256599903107,22.9884052276611,0.0,4.80735492706299,11.9989995956421,10.1293916702271,0.890213429927826,0.614595472812653,0.558972299098969,0.0,6.66470384597778,1.32499885559082,1.0,0.497245490550995,0.0,341.557983398438,6.25553274154663,20.0,0.238484591245651,15.0,4.85859775543213,1.24000000953674,0.0,7.47677373886108,0.0,0.0,0.173348411917686,1.12200844287872,3.76564860343933,4.0,0.808799028396606,0.0,0.0,0.0,2.46063017845154,0.0,4.0,1.0,0.25,1.74958980083466,0.0,0.5,0.365148365497589,0.0,0.0,0.952015101909637,0.0,0.0,0.0,0.0,2.0,0.0,,0.0,1.0,2.0,0.0,310.0,0.0,0.0,1.38399994373322,0.0,1.0,0.0,0.0,0.122409038245678,0.0,0.0,3.0,0.123244717717171,0.0,0.0,15.0,0.120738692581654,0.0,10.0,0.426474064588547,0.0,0.0,1.0,0.0,0.0,0.0,0.577888906002045,0.0205922499299049,0.0544358529150486,23.89111328125,1.43376398086548,21.1354160308838,1.0,0.0,2.0,0.0550753362476826,33.0233001708984,139.73,2.28916168212891,0.0,0.0,15.0,24.183687210083,2.90863704681396,0.0,0.0,20.3844223022461,806.787658691406,5.0,0.0,0.0,3.23302745819092,0.0,0.0,940.199157714844,0.487883627414703,-62.1004028320312,1.0,1273.8134765625,0.0,0.213544145226479,572.236450195312,1.0,0.0,0.0,1.0,884.077758789062,0.0504507720470428,57.2523574829102,0.0,739.492919921875,0.0,0.0,0.0,0.307073175907135,0.816496610641479,0.0,-0.137584418058395,0.0,0.142857149243355,0.0,-0.0876747146248817,35.1845932006836,3.0,0.0,0.171102777123451,0.0,0.5,2.0,0.0,18.2465209960938,-0.111493550240993,0.666666686534882,0.0,0.0,2.52506470680237,5.0,2.0,0.0,0.0,0.0,0.143500000238419,0.0,0.0,0.0,181.0,1.0,72.0,7.0,0.0,208.157998085022,2.0,0.843146443367004,1.52645528316498,1.00929236412048,242.201522827148,0.88441014289856,0.0,-328.192474365234,0.0,0.0,0.0,0.0,-34.2639541625977,0.0,2.0,0.0,48.8434,1.77339732646942,0.0,0.0
-InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,1.0,12.0,1.0,101.468200683594,0.0,1.01182842254639,2.0,0.0,0.361977875232697,0.0,0.0,19.7530864197531,0.0,8.34714003944773,0.0,4.13527945888216,25.909725189209,0.0,42.0,0.181628838181496,7.02961397171021,0.0,0.0,21.5080966949463,0.0,0.0,0.426429718732834,0.0,0.0,0.0,0.185185185185185,-0.807413280010223,16.1848487854004,0.0,0.338915318250656,0.0641500279307365,-0.0780474096536636,1.0,0.0,19.7530860900879,0.38864454627037,2.5926,178.772598266602,0.0,8.34714031219482,0.748911738395691,-338.492767333984,1.0,2.0,0.0,4.13527965545654,-32.7199020385742,1.0,0.0,1.0,0.0,16.0,0.350686579942703,148.525299072266,0.0,0.0,0.259658724069595,0.0,5.0,0.0,240.45849609375,25.0,11.3762178421021,14.6563243865967,34.9688529968262,132.0,0.0,8.28714847564697,51.9302749633789,0.0,0.22938959300518,455.290496826172,6.48818922042847,1425.06005859375,-0.348774999380112,371.375610351562,0.0,14.5013647079468,4.83977222442627,703.172424316406,4.19433736801147,3.45567035675049,22.3966026306152,0.0,5.64385604858398,11.8500003814697,18.1374645233154,2.49237656593323,0.817961990833282,0.440546125173569,0.0,11.9179229736328,1.13014805316925,2.0,1.44768738746643,0.0,498.955261230469,11.0239744186401,43.0,0.871181309223175,27.0,9.1226167678833,2.89000010490417,0.0,9.31446266174316,0.0,0.0,0.137058079242706,1.97197377681732,7.65443181991577,3.0,0.770610392093658,0.0,0.0,0.0,6.51950645446777,0.142857149243355,5.0,0.0,0.459564566612244,4.59121513366699,3.0236599445343,0.5,0.0,0.0,0.0,3.35522675514221,4.29891729354858,0.0,0.0,0.0,0.0,0.0,68.5299987792969,0.0,0.0,1.0,0.0,1424.0,0.0,0.0,1.4539999961853,0.0,1.0,0.0,1.0,0.0372678004205227,0.0,0.0,4.0,0.177121207118034,0.0,0.0,27.0,0.298699021339417,0.0,16.0,0.573570311069489,0.0,0.0,0.0,0.0,0.0,0.0,1.08601319789886,0.481497198343277,0.0345903858542442,36.1706161499023,0.465511530637741,31.1107521057129,0.0,0.0,5.0,0.0625170171260834,46.7227973937988,71.36,4.39021587371826,0.0,0.0,27.0,49.3911361694336,7.28361701965332,0.0,0.0,47.6015815734863,1792.0908203125,12.0,0.0,0.0,11.1981191635132,0.0,0.0,2154.64208984375,0.929905354976654,95.2706604003906,0.0,3158.1435546875,0.0,0.184134274721146,1225.95690917969,1.0,0.0,1.0,2.0,3278.57299804688,0.192534267902374,72.9307861328125,0.0,2973.23803710938,0.0,0.0,0.0,0.554041504859924,0.0,1.0,-0.299468994140625,0.0,0.0,0.0,0.0724994912743568,141.321426391602,10.0,0.0,-0.00458543980494142,0.0,0.650697648525238,5.0,2.0,69.9218063354492,-0.069588765501976,0.428571432828903,0.0,0.0,11.2252759933472,12.0,4.0,0.0,2.0,0.0,0.693899989128113,1.0,0.0,0.0,476.0,0.0,132.0,11.0,2.0,341.664991378784,2.0,1.99710655212402,3.57636380195618,2.86123204231262,276.104949951172,3.70902037620544,0.0,-522.784423828125,0.0,0.0,0.0,1.0,-50.5341835021973,0.0,7.0,0.0,93.805,5.85855674743652,0.0,0.0
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,0.0,10.0,2.0,79.7360000610352,0.0,1.19142019748688,0.0,0.0,0.177394539117813,0.0,0.0,13.4320987654321,0.0,5.76,0.0,3.48444444444444,18.3577251434326,0.0,24.0,0.306847006082535,7.25204372406006,0.0,0.0,15.8385400772095,0.0,0.0,0.325517416000366,0.0,0.0,0.0,0.111111111111111,-0.372555047273636,14.8662185668945,0.0,0.552252054214478,0.0,-0.0454530566930771,0.0,0.0,13.4320983886719,0.136082768440247,3.0586,97.8394012451172,0.0,5.76000022888184,0.368390560150146,-111.97730255127,0.0,0.0,0.0,3.48444437980652,-13.6616334915161,0.0,0.0,2.0,0.0,7.0,0.360948979854584,66.0323486328125,0.0,0.0,0.107152797281742,0.0,2.0,0.0,202.72639465332,17.0,9.64327716827393,10.3259086608887,14.0040893554688,86.0,0.0,5.76052474975586,40.6022758483887,0.0,0.120444498956203,232.020584106445,4.5586576461792,1024.02001953125,-0.303225368261337,369.777526855469,0.0,11.7824649810791,3.07667112350464,423.210815429688,5.90482807159424,1.9312196969986,21.4914817810059,0.0,5.08746290206909,11.8500003814697,12.4138488769531,1.28267228603363,0.719557583332062,0.600701093673706,0.0,8.05855083465576,1.51390206813812,0.0,0.714368581771851,0.0,482.206451416016,7.5029935836792,35.0,0.364484459161758,18.0,6.08022594451904,2.89000010490417,0.0,11.0376119613647,0.0,0.0,0.108438834547997,1.35105729103088,4.21766519546509,2.0,0.879555523395538,0.0,0.0,0.0,3.41826200485229,0.125,2.0,0.0,0.333333343267441,2.09337735176086,3.31046652793884,0.5,0.0,0.0,0.0,1.29687428474426,3.48040437698364,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,552.0,0.0,0.0,1.28600001335144,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0481125228106976,0.0,0.0,18.0,0.109910994768143,2.0,12.0,0.674482583999634,0.0,0.0,0.0,0.0,0.0,0.0,0.77194607257843,1.88018941879272,0.0392009504139423,17.7199764251709,1.72000348567963,18.3323707580566,0.0,0.0,2.0,0.0801427885890007,25.6647415161133,52.04,2.9750542640686,0.0,0.0,18.0,24.9971122741699,3.38035488128662,0.0,0.0,16.3323707580566,1123.56884765625,12.0,0.0,0.0,4.61595249176025,0.0,0.0,1271.74096679688,0.6910440325737,191.316253662109,0.0,1699.71752929688,0.0,0.264067322015762,627.4599609375,1.0,0.0,0.0,0.0,1572.37121582031,0.0962250456213951,46.4106101989746,0.0,1096.75024414062,0.0,0.0,0.100000001490116,0.0351389832794666,0.0,0.0,-0.0147955995053053,0.0,0.0,0.0,0.000489473110064864,94.9470291137695,8.0,0.0,-0.00644512753933668,0.0,0.0,6.0,1.0,45.4006652832031,0.0137159964069724,0.0,0.0,0.0,4.50854015350342,12.0,0.0,0.0,4.0,0.0,1.37119996547699,0.0,0.0,0.0,274.0,0.0,86.0,9.0,2.0,208.178995132446,0.0,1.20857262611389,8.04185676574707,1.27220189571381,178.461273193359,1.43869602680206,0.0,-204.249130249023,0.0,0.0,0.0,1.0,-24.9191284179688,0.0,6.0,0.0,73.9888,2.63718581199646,0.0,0.0
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.0,19.0,4.0,120.499198913574,0.0,2.03210115432739,2.0,0.0,0.321687817573547,0.0,0.0,23.6586888657648,1.0,11.0394808004327,1.0,7.5712,41.3854179382324,0.0,39.0,0.175563469529152,8.37185859680176,0.0,0.0,15.060097694397,0.0,0.0,0.252751559019089,0.0,1.34428107738495,0.0,0.258064516129032,-0.631903052330017,18.3246765136719,0.0,0.492241084575653,0.117851130664349,-0.0418804474174976,0.0,0.0,23.6586894989014,0.293633610010147,2.3136,144.588577270508,0.0,11.0394811630249,0.5838942527771,-361.485260009766,0.0,1.0,0.0,7.57119989395142,-23.9580478668213,3.0,0.0,8.0,1.0,6.0,0.43720668554306,97.9889755249023,0.0,0.0,0.150195389986038,0.0,8.0,2.0,427.469512939453,29.0,9.86855220794678,18.1289691925049,31.9720726013184,148.0,0.0,11.0680208206177,67.6345825195312,0.0,0.129555881023407,1068.71472167969,9.11783981323242,3032.080078125,-0.400770843029022,565.177795410156,0.0,22.6487236022949,5.73979234695435,1412.99853515625,5.59582328796387,3.77323794364929,29.944953918457,0.0,5.85798120498657,11.9961462020874,20.8551597595215,2.68252015113831,0.767956435680389,0.498598873615265,0.0,13.8086814880371,1.42804658412933,2.0,1.66494679450989,0.0,658.356262207031,13.1580781936646,60.0,1.03576147556305,31.0,9.7177906036377,2.89000010490417,0.0,10.3977508544922,0.0,0.0,0.084744468331337,2.81377935409546,7.34221315383911,5.0,0.870444118976593,0.0,0.0,0.288675129413605,5.82828140258789,0.334407120943069,6.0,1.65096366405487,0.550863802433014,3.81750249862671,3.69611144065857,0.473684221506119,0.0,0.144337564706802,0.0,2.32700228691101,2.71982383728027,0.0,1.14471423625946,0.0,3.0,0.0,,0.0,0.0,2.0,0.0,2977.0,0.0,0.0,0.456000000238419,0.0,0.899999976158142,0.0,0.0,0.0340206921100616,0.0,0.0,6.0,0.0920459628105164,0.0,0.0,31.0,0.169249266386032,1.0,17.0,0.747248411178589,0.0,0.0,1.0,0.0,0.0,0.0,1.8681925535202,1.38321125507355,0.0395916476845741,38.4766311645508,1.69099855422974,36.8315124511719,0.0,0.0,8.0,0.110894240438938,51.1291275024414,140.24,4.43899011611938,0.0,0.0,31.0,49.3816108703613,5.49454689025879,0.0,0.0,41.2761383056641,1964.28356933594,11.0,0.0,0.0,6.98404932022095,0.0,1.0,2209.41479492188,1.51366364955902,374.010345458984,1.0,2916.77709960938,0.144337564706802,0.150902643799782,1890.93530273438,1.0,0.0,1.0,1.0,2653.54077148438,0.16423474252224,61.6210289001465,0.0,2277.40795898438,0.0,0.0340206921100616,0.0,0.532957494258881,0.342918395996094,0.0,-0.293794274330139,0.0,0.0,0.0,0.0812971889972687,237.279174804688,7.0,0.0,-0.0776382759213448,0.0,0.0,4.0,1.0,94.4010848999023,0.0369256027042866,0.100000001490116,0.0,0.0,3.83851146697998,11.0,5.0,0.995789110660553,1.0,0.0,-1.17610001564026,2.0,0.0,0.0,907.0,0.0,148.0,18.0,3.0,386.330993652344,0.0,1.85451698303223,3.42083883285522,1.98510313034058,191.167434692383,2.1931836605072,0.0,-477.936859130859,0.0,0.0,0.0,5.0,-31.6760749816895,0.0,5.0,0.0,115.3806,5.89482498168945,0.0,0.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.0,7.0,3.0,61.1085014343262,0.0,1.16906809806824,0.0,0.0,0.358363717794418,0.0,0.0,10.1730103806228,0.0,3.7856,0.0,1.64571428571429,17.7181053161621,0.0,24.0,0.129687115550041,4.28426074981689,0.0,0.0,10.8581981658936,0.0,0.0,0.316425800323486,0.0,0.0,0.0,0.0,-0.362520009279251,8.63502311706543,0.0,0.515999555587769,0.0785674229264259,-0.0455573536455631,0.0,0.0,10.1730108261108,0.350916475057602,2.4371,71.6526031494141,0.0,3.78559994697571,0.691662490367889,-82.0903472900391,0.0,1.0,0.0,1.6457142829895,-10.3161725997925,2.0,0.0,1.0,0.0,7.0,0.325287699699402,58.0212898254395,0.0,0.0,0.0990799516439438,0.0,0.0,2.0,154.791030883789,15.0,10.7663288116455,8.74855899810791,14.0050926208496,84.0,0.0,5.44919443130493,34.4218940734863,0.0,0.121929086744785,177.33967590332,4.47955465316772,814.030029296875,-0.293199598789215,325.286254882812,0.0,9.74167442321777,3.45891118049622,372.671203613281,5.6653847694397,2.86462330818176,20.4716835021973,0.0,4.90689039230347,11.8999996185303,10.4138488769531,1.92973959445953,0.583987653255463,0.460353046655655,0.0,7.25402021408081,1.3016402721405,3.0,1.16914987564087,0.0,417.839630126953,6.83538341522217,30.0,0.652275443077087,17.0,5.74842691421509,2.45000004768372,0.0,4.37147617340088,0.0,0.0,0.164105772972107,1.10490465164185,5.47612047195435,1.0,0.878070890903473,0.0,0.0,0.0,4.23943901062012,0.0,1.0,0.25,0.247525274753571,3.06746768951416,1.05421149730682,0.428571432828903,0.0,0.0,0.0,2.06396985054016,2.44948983192444,0.0,0.0,0.0,3.0,0.0,,0.0,0.0,3.0,0.0,324.0,0.0,0.0,0.953999996185303,0.0,0.75,0.0,0.0,0.0416666679084301,0.0,0.0,3.0,0.163430035114288,0.0,0.0,17.0,0.286269396543503,0.0,15.0,0.683574199676514,0.0,0.0,0.0,0.0,0.0,0.0,0.783151507377625,0.208666235208511,0.0430203080177307,16.079963684082,3.69207167625427,17.8309268951416,1.0,0.0,0.0,0.135386794805527,26.6894702911377,55.43,2.48997497558594,0.0,0.0,17.0,25.3294811248779,4.83013200759888,0.0,0.0,21.7170867919922,1100.22790527344,6.0,0.0,0.0,6.76416397094727,0.0,0.0,1331.48156738281,0.624633312225342,174.71159362793,0.0,1964.38366699219,0.0,0.255763560533524,545.180358886719,1.0,0.0,0.0,1.0,1803.90026855469,0.133967250585556,42.1506462097168,0.0,1333.04040527344,0.0,0.0,0.0,0.134582966566086,0.70710676908493,0.0,-0.0549320131540298,0.0,0.0,0.0,0.000202594863367267,46.7051734924316,5.0,0.0,-0.0541762560606003,0.0,0.0,2.0,3.0,22.2556495666504,0.0489830821752548,0.0,0.0,0.0,7.79327058792114,6.0,0.0,0.0,1.0,0.0,-0.456800013780594,1.0,0.0,0.0,182.0,0.0,84.0,6.0,1.0,186.152996063232,0.0,1.37471485137939,9.0620288848877,2.31747794151306,150.574676513672,2.80166482925415,0.0,-172.50910949707,0.0,0.0,0.0,1.0,-21.6789646148682,0.0,4.0,0.0,60.7471,3.09447908401489,0.0,0.0
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0,12.0,1.0,93.3126983642578,0.0,1.29934942722321,0.0,0.0,0.122354030609131,0.0,0.0,16.3718820861678,0.0,7.31985731272295,0.0,4.25,26.9173469543457,0.0,30.0,0.361825317144394,8.69190216064453,0.100000001490116,0.0,15.6241292953491,0.0,0.0,0.274470686912537,0.0,0.0,0.0,0.19047619047619,-0.349185079336166,20.99827003479,0.0,0.37319353222847,0.0,-0.028406385332346,0.0,0.0,16.3718814849854,0.16666667163372,3.2348,97.79248046875,0.0,7.31985712051392,0.19245009124279,-124.412841796875,0.0,0.0,0.0,4.25,-10.1210479736328,0.0,0.0,0.0,0.0,16.0,0.447552919387817,42.4409523010254,0.0,0.0,0.0691192895174026,0.0,4.0,0.0,258.502349853516,20.0,10.0454006195068,12.5132293701172,14.0095205307007,100.0,0.0,6.62880229949951,47.2226524353027,0.0,0.0711017623543739,328.869964599609,5.25760221481323,1384.03002929688,-0.319642126560211,433.071624755859,0.0,13.9096260070801,3.34475517272949,550.959228515625,6.01162242889404,2.01914501190186,23.3029384613037,0.0,5.32192802429199,11.9933195114136,14.6983060836792,1.24741947650909,0.862822711467743,0.597665905952454,0.0,9.48607063293457,1.41841232776642,0.0,0.748991012573242,0.0,554.463439941406,8.69686985015869,41.0,0.458151817321777,21.0,7.00575113296509,3.0,0.0,17.1296977996826,0.0,0.0,0.147186368703842,1.52578341960907,5.05976009368896,3.0,0.928898215293884,0.0,0.0,0.0,3.68780708312988,0.908560276031494,3.0,0.0,0.52578341960907,2.66021800041199,5.90230369567871,0.5,0.0,0.0,0.0,2.01539397239685,3.77033662796021,0.0,0.0,0.0,1.0,0.0,30.3299999237061,0.0,0.0,1.0,0.0,899.0,0.0,0.0,2.47399997711182,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0555555559694767,0.0,0.0,21.0,0.0526229776442051,0.0,12.0,0.725529313087463,0.0,0.0,0.0,0.0,0.0,0.0,0.923027634620667,3.42990398406982,0.0390396527945995,21.079963684082,3.29188060760498,22.1632976531982,1.0,0.0,4.0,0.0618788823485374,29.9971122741699,30.33,3.62239933013916,0.0,0.0,21.0,31.3294811248779,4.27267599105835,0.0,0.0,24.9971122741699,1349.19128417969,12.0,0.0,0.0,4.8503532409668,0.0,0.0,1531.79089355469,0.8254514336586,269.238861083984,0.0,2054.35205078125,0.0,0.235096111893654,759.389343261719,1.0,0.0,0.0,1.0,2036.25830078125,0.19073785841465,40.2588348388672,0.0,1593.89318847656,0.0,0.0,0.0,0.196440890431404,0.0,2.0,-0.121314816176891,0.0,0.333333343267441,0.0,0.0172865353524685,147.788436889648,11.0,0.0,0.0107605876401067,0.0,0.0,4.0,0.0,69.6057891845703,-0.00618466874584556,0.0,0.0,0.0,3.34162521362305,12.0,3.0,0.0,2.0,0.0,1.85199999809265,0.0,0.0,0.0,377.0,0.0,100.0,11.0,4.0,246.20799446106,0.0,1.4901270866394,6.54332399368286,1.38528668880463,163.832748413086,1.30079197883606,0.0,-208.430099487305,0.0,0.0,0.0,0.0,-16.9558944702148,0.0,8.0,0.0,87.4687,2.56922292709351,0.0,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,,5.0,0.0,29.6861991882324,0.0,0.888539016246796,3.0,0.0,0.17927473783493,,,8.0,0.0,3.9375,1.0,5.0,11.3216562271118,,6.0,0.240492403507233,0.0,0.0,,1.0,0.0,0.0,0.314561277627945,0.0,0.0,0.0,0.428571428571429,-0.186016589403152,5.32903718948364,,0.353248715400696,0.0,-0.0617048442363739,0.0,,8.0,0.0,0.1886,32.6092224121094,0.0,3.9375,0.0,-19.2835445404053,0.0,0.0,0.0,5.0,-6.39667701721191,0.0,,2.0,0.0,3.0,0.448893219232559,45.8224945068359,0.0,0.0,0.173635452985764,0.0,3.0,0.0,71.0564956665039,8.0,6.81451082229614,4.91803073883057,16.0168704986572,30.0,,2.203693151474,16.1783447265625,0.0,0.142318427562714,42.0194358825684,1.59942781925201,169.039993286133,-0.297991544008255,220.691818237305,,2.67514824867249,0.590872824192047,130.506652832031,3.08642506599426,0.35110929608345,8.3086462020874,0.0,4.0,11.9989995956421,6.56891393661499,0.0406526252627373,0.736330568790436,0.598158299922943,,3.66390252113342,1.40030026435852,0.0,0.0,,276.149108886719,3.14296913146973,16.0,0.0,7.0,1.57069683074951,1.46000003814697,0.0,3.48513650894165,0.0,,0.246145218610764,0.696923434734344,0.971404492855072,4.0,0.857681572437286,0.0,0.0,0.0,0.333333343267441,0.25,4.0,0.0,0.0,0.0,1.0,0.400000005960464,1.0,0.0,0.0,0.0,1.15470051765442,,0.0,,0.0,0.0,49.7400016784668,0.0,0.0,0.0,0.0,71.0,0.0,0.0,-0.628000020980835,,0.666666686534882,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,,7.0,0.0,0.0,0.0,0.685438752174377,0.0,0.0,0.0,0.0,0.0,,0.405335903167725,0.218275845050812,0.0258055254817009,10.2689142227173,0.828280091285706,8.57791614532471,0.0,0.0,3.0,0.166735380887985,9.71620559692383,49.74,0.6910440325737,0.0,0.0,7.0,7.55002069473267,0.902368903160095,,,6.38383531570435,232.83464050293,0.0,,0.0,0.666666686534882,,0.0,226.687774658203,0.285758912563324,119.412010192871,0.0,239.3955078125,0.0,0.503872752189636,190.398712158203,1.0,0.0,0.0,1.0,161.451797485352,0.0,28.1758556365967,0.0,111.816459655762,,0.0,0.0,0.198614105582237,0.0,1.0,-0.0550663843750954,0.0,0.0,0.0,-0.0354104600846767,15.5626087188721,1.0,0.0,0.0175745915621519,,0.200000002980232,0.0,0.0,7.27512216567993,-0.0552095547318459,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,-0.467200011014938,0.0,0.0,0.0,54.0,0.0,30.0,4.0,2.0,108.055997848511,2.0,0.192995429039001,23.0887050628662,0.221862941980362,101.279800415039,0.0813052505254745,,-59.8920631408691,0.0,0.0,0.0,1.0,-19.867208480835,,0.0,0.0,29.106,0.955361783504486,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,5.0,1.0,47.3516006469727,0.0,0.212383285164833,0.0,0.0,0.442260563373566,0.0,0.0,8.1,0.0,2.93877551020408,0.0,1.75,13.5516910552979,0.0,13.0,0.148482203483582,0.5,0.0,0.0,5.11154460906982,0.0,0.0,0.21108216047287,0.0,0.0,0.0,0.0,-0.13567815721035,8.03574275970459,0.0,0.490345537662506,0.0,-0.0215322505682707,0.0,0.0,8.10000038146973,0.0555555559694767,2.194,25.823616027832,0.0,2.93877553939819,0.222222223877907,-16.5987529754639,0.0,0.0,0.0,1.75,-2.63423776626587,0.0,0.0,3.0,0.0,7.0,0.279978841543198,16.4050045013428,0.0,0.0,0.106902748346329,0.0,0.0,0.0,96.5155563354492,10.0,8.74811363220215,6.73205089569092,14.0030784606934,48.0,0.0,3.44337558746338,25.6083087921143,0.0,0.0469022393226624,62.0377006530762,2.8123927116394,439.010009765625,-0.302037864923477,275.939910888672,0.0,4.02267694473267,1.73803389072418,177.367050170898,6.11449337005615,1.19118571281433,11.5009145736694,0.0,4.32192802429199,11.8500003814697,7.72361469268799,0.484116762876511,0.470836490392685,0.49818617105484,0.0,4.60906076431274,1.26851058006287,0.0,0.262891709804535,0.0,333.365173339844,4.39026069641113,23.0,0.0240562614053488,10.0,3.34344482421875,2.33999991416931,0.0,4.2694673538208,0.0,0.0,0.193095520138741,0.952529728412628,2.35571956634521,1.0,0.953097760677338,0.0,0.0,0.0,1.30466866493225,0.75,1.0,0.0,0.272165536880493,0.69780433177948,2.38110160827637,0.400000005960464,0.0,0.0,0.0,0.111111111938953,5.4989185333252,0.0,0.0,0.0,1.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,110.0,0.0,0.0,1.28900003433228,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.020833333954215,0.0,0.0,10.0,0.0745281279087067,1.0,6.0,0.78891783952713,0.0,0.0,0.0,0.0,0.0,0.0,0.507095992565155,2.38980674743652,0.0328813493251801,10.3599882125854,2.86201763153076,10.1661853790283,0.0,0.0,0.0,0.0264298282563686,14.3323707580566,26.02,2.00613451004028,0.0,0.0,10.0,13.664740562439,2.69851565361023,0.0,0.0,7.16618537902832,577.388061523438,6.0,0.0,0.0,3.27736973762512,0.0,0.0,635.339721679688,0.527510583400726,202.109680175781,0.0,836.310852050781,0.0,0.469850182533264,224.823211669922,1.0,0.0,0.0,0.0,706.945068359375,0.0833333358168602,19.0322532653809,0.0,323.829498291016,0.0,0.0,0.0,0.0178787317126989,0.0,0.0,-0.00826219841837883,0.0,0.0,0.0,0.00457697361707687,28.0930595397949,3.0,0.0,-0.00885003712028265,0.0,0.0,4.0,0.0,16.8347759246826,0.00672930618748069,0.0,0.0,0.0,3.53277564048767,6.0,0.0,0.0,3.0,0.0,1.54589998722076,0.0,0.0,0.0,76.0,0.0,48.0,4.0,3.0,122.105997085571,0.0,0.849679350852966,7.70789432525635,1.12373566627502,73.8302383422852,1.08678770065308,0.0,-47.456169128418,0.0,0.0,0.0,0.0,-7.53133916854858,0.0,2.0,0.0,45.0654,3.55389213562012,0.0,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,3.0,4.0,18.7336006164551,0.0,0.238547280430794,0.0,0.0,0.318571895360947,0.0,0.0,4.16666666666667,0.0,1.63265306122449,0.0,0.979591836734694,7.21924209594727,0.0,2.0,0.213274791836739,0.0,0.0,0.0,0.5,0.0,0.0,0.321297466754913,0.0,0.0,0.0,0.0,-0.309116214513779,3.74318742752075,0.0,0.485329538583755,0.144337564706802,-0.0819663405418396,0.0,0.0,4.16666650772095,0.144337564706802,-0.7827,32.6020278930664,0.0,1.63265311717987,0.0,-31.3659954071045,0.0,0.0,0.0,0.979591846466064,-8.31711673736572,1.0,0.0,0.0,0.0,5.0,0.335337728261948,85.9421920776367,0.0,0.0,0.159928798675537,0.0,0.0,3.0,68.8678894042969,6.0,6.59975957870483,3.20710682868958,14.1031160354614,26.0,0.0,1.70710682868958,11.9207582473755,0.0,0.269797414541245,66.2569198608398,1.03033006191254,114.040000915527,-0.319627285003662,216.196228027344,0.0,9.1962776184082,0.566941738128662,207.999649047852,4.82612133026123,0.309359222650528,28.8697776794434,0.0,3.58496260643005,11.9989995956421,4.40577745437622,0.0441941730678082,0.610322535037994,0.465755730867386,0.0,2.8938467502594,1.28642296791077,0.0,0.0,0.0,232.601226806641,2.38962864875793,12.0,0.0,6.0,1.64384686946869,1.24000000953674,0.0,2.3121657371521,0.0,0.0,0.196890890598297,0.288675129413605,1.12993609905243,2.0,0.730202555656433,0.0,0.0,0.0,0.288675129413605,0.0,2.0,1.88988161087036,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,59.939998626709,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.347000002861023,0.0,0.5,0.0,0.0,0.0441941730678082,0.0,0.0,4.0,0.0220970865339041,0.0,0.0,6.0,0.0,0.0,5.0,0.678702533245087,0.0,0.0,0.0,0.0,0.0,0.0,0.652971088886261,0.782163381576538,0.0906305909156799,7.43995237350464,8.46734428405762,7.19091415405273,1.0,0.0,0.0,0.0637283846735954,8.77232265472412,68.32,0.40824830532074,0.0,0.0,6.0,2.52617335319519,0.433012694120407,0.0,0.0,0.0,212.850067138672,0.0,0.0,0.0,0.0,0.0,0.0,221.123748779297,0.0625,113.849029541016,0.0,248.555191040039,0.0,0.288775503635406,306.466583251953,1.0,0.0,0.0,1.0,56.8419914245605,0.0,54.9796142578125,0.0,0.0,0.0,0.0,0.0,0.143685355782509,1.31037068367004,0.0,-0.117957346141338,0.0,0.0,0.0,0.0580769814550877,7.99413061141968,0.0,0.0,-0.0119623141363263,0.0,0.0,0.0,0.0,3.59322094917297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.884400010108948,0.0,0.0,0.0,29.0,0.0,26.0,2.0,0.0,80.0499992370605,0.0,0.0754441767930984,16.4829616546631,0.0662912577390671,102.347198486328,0.0,0.0,-98.4669418334961,0.0,0.0,0.0,1.0,-26.1098384857178,0.0,0.0,0.0,18.7931,1.19247436523438,0.0,0.0
-InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.0,8.0,0.0,7.48680019378662,0.0,0.0631970167160034,0.0,0.0,0.224851667881012,0.0,0.0,11.1111111111111,0.0,4.3491124260355,0.0,1.96604938271605,11.0948629379272,0.0,25.0,0.32703897356987,9.72837352752686,0.0,0.0,17.1613941192627,0.0,0.0,0.467419594526291,0.0,0.0,0.0,0.0555555555555556,-0.325609862804413,10.9659442901611,0.0,0.545353293418884,0.0785674229264259,-0.0381616204977036,0.0,0.0,11.1111106872559,0.37359693646431,3.6892,95.0093078613281,0.0,4.34911251068115,0.619346439838409,-66.1845703125,0.0,0.0,0.0,1.96604943275452,-7.75686168670654,0.0,0.0,0.0,0.0,15.0,0.0800120308995247,0.0,0.0,0.0,0.250080108642578,0.0,1.0,0.0,108.254112243652,16.0,9.97271347045898,8.51226902008057,15.995922088623,88.0,0.0,5.11124610900879,31.5851364135742,0.0,0.0,75.4110565185547,3.93248343467712,489.029998779297,-0.132697179913521,240.112518310547,0.0,6.35290622711182,2.98808217048645,167.26513671875,3.68860149383545,2.24509572982788,14.0910329818726,0.0,5.0,11.8500003814697,11.1209554672241,1.57348430156708,0.934460341930389,0.504864096641541,0.0,7.75402021408081,1.13022935390472,0.0,0.917143583297729,0.0,450.847442626953,7.18517684936523,25.0,0.584113776683807,18.0,6.14791107177734,2.55999994277954,0.0,8.43703651428223,0.0,0.0,0.181909739971161,1.10549890995026,5.24543619155884,2.0,1.0,0.0,0.0,0.0,4.38310384750366,0.0,0.0,0.0,0.358304977416992,3.07494831085205,0.0,0.5,0.0,0.0,0.0,2.45021033287048,0.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,414.0,0.0,0.0,5.86100006103516,0.0,1.0,0.0,0.0,0.0441941730678082,0.0,0.0,0.0,0.153896108269691,0.0,0.0,18.0,0.218667790293694,0.0,12.0,0.532580375671387,0.0,0.0,0.0,0.0,0.0,0.0,0.371001601219177,0.16777215898037,0.0312545485794544,17.9089260101318,1.13272154331207,19.2731170654297,0.0,0.0,1.0,0.00576302548870444,27.7710227966309,45.82,2.78042793273926,0.0,0.0,18.0,26.660737991333,4.23468589782715,0.0,0.0,20.660737991333,1014.55444335938,12.0,0.0,0.0,5.81259679794312,0.0,0.0,1227.71899414062,0.460265100002289,29.3775806427002,0.0,1790.99194335938,0.0,0.181901723146439,314.065490722656,1.0,0.0,0.0,0.0,1619.95275878906,0.092181496322155,31.2961025238037,0.0,1134.72314453125,0.0,0.0,0.0,0.0602665618062019,0.0,0.0,-0.0017831166042015,0.0,0.0,0.0,-0.0184863768517971,33.7729644775391,8.0,0.0,-0.00601186463609338,0.0,0.5,5.0,1.0,21.4923133850098,0.00415763026103377,0.0,0.0,0.0,5.14592981338501,12.0,3.0,0.0,4.0,0.0,0.409599989652634,0.0,0.0,0.0,220.0,1.0,88.0,7.0,0.0,202.147994995117,2.0,1.04035484790802,8.14869785308838,1.51259577274323,210.734939575195,1.74993205070496,0.0,-146.800369262695,0.0,0.0,0.0,1.0,-17.2050685882568,0.0,7.0,0.0,63.506,2.46571087837219,0.0,0.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,2.0,0.0,26.8490009307861,0.0,0.813429832458496,0.0,0.0,0.333335429430008,0.0,0.0,5.0,0.0,1.0,0.0,0.0,1.67999994754791,0.0,0.0,1.01611385616707e-05,0.0,0.0,0.0,0.0,0.0,0.0,0.84728217124939,0.0,0.0,0.0,0.0,-0.317527711391449,2.44040417671204,0.0,0.355824142694473,0.0,-0.0793819278478622,4.0,0.0,5.0,0.0,2.5529,195.393264770508,0.0,1.0,0.0,-73.2256393432617,0.0,0.0,0.0,,-18.3064098358154,0.0,0.0,0.0,1.0,0.0,0.427129507064819,73.3382568359375,0.0,0.0,0.399312883615494,0.0,0.0,0.0,35.2185401916504,5.0,10.4394407272339,5.03557348251343,34.9720077514648,20.0,0.0,2.26778674125671,10.4799995422363,0.0,0.152717858552933,13.1985101699829,3.85714292526245,4.03999996185303,-0.118298806250095,73.3382568359375,0.0,13.1985101699829,0.0,27.4842662811279,6.91758489608765,0.0,27.4842662811279,0.0,3.32192802429199,11.999472618103,4.5,0.0,0.632967114448547,0.38088396191597,0.0,2.0,1.16383755207062,0.0,0.0,0.0,406.88232421875,3.0,5.0,0.0,4.0,0.0,1.12999999523163,0.0,0.813501119613647,0.0,0.0,1.0,2.0,0.0,0.0,0.84728217124939,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,2.86400008201599,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.152717858552933,0.0,0.0,0.0,0.0,0.0,0.0,0.0572325848042965,12.8493576049805,0.0572325848042965,35.8510131835938,73.3382568359375,11.8069496154785,0.0,0.0,0.0,0.333317667245865,52.2765197753906,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,300.538757324219,0.0,0.0,0.0,0.0,0.0,0.0,288.931091308594,2.91572594642639,-333.544067382812,0.0,287.442962646484,0.826530635356903,0.25,179.96760559082,1.0,0.0,0.0,0.0,0.0,0.0,65.6051025390625,0.0,0.0,0.0,0.0,0.0,0.175556600093842,0.0,0.0,-0.140445277094841,0.0,0.0,0.0,0.0526669770479202,4.96389150619507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.98519086837769,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.58459997177124,0.0,0.0,0.0,12.0,0.0,20.0,1.0,0.0,153.822996139526,0.0,0.0,23.1472549438477,0.0,406.88232421875,0.0,0.0,-152.483337402344,0.0,0.0,0.0,0.0,-38.1208343505859,0.0,0.0,0.0,26.143,0.813473224639893,0.0,0.0
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.0,8.0,3.0,33.9707984924316,0.0,1.19017815589905,2.0,0.0,0.296326994895935,0.0,0.0,14.0625,0.0,5.55765595463138,0.0,4.42361111111111,26.275276184082,0.0,19.0,0.182894289493561,1.31037068367004,0.5,0.0,2.94168281555176,0.0,0.0,0.458486378192902,0.0,0.0,0.0,0.3125,-0.885036289691925,9.40996551513672,0.0,0.434514939785004,0.0962250456213951,-0.0943244770169258,0.0,0.0,14.0625,0.219821989536285,1.6086,84.9859619140625,0.0,5.55765581130981,0.322104275226593,-164.052124023438,2.0,3.0,0.0,4.42361116409302,-17.4841766357422,1.0,0.0,3.0,0.0,8.0,0.42047107219696,164.658706665039,0.0,0.0,,0.0,5.0,0.0,100.37606048584,16.0,,8.53178119659424,,78.0,0.0,4.55964946746826,29.6367225646973,0.0,0.382449716329575,193.760284423828,3.20646286010742,489.100006103516,,233.141586303711,0.0,9.58131313323975,1.92536985874176,450.043395996094,,1.20938873291016,22.254337310791,0.0,5.0,,12.3449354171753,0.58836030960083,0.555700182914734,0.526745498180389,0.0,7.31034898757935,1.38173151016235,0.0,0.298830062150955,0.0,265.878204345703,7.57924890518188,27.0,0.16577160358429,16.0,4.55672597885132,1.01999998092651,0.0,5.43136072158813,0.0,0.0,0.232512667775154,2.4018611907959,3.49988985061646,5.0,0.617550313472748,0.0,0.0,0.353553384542465,2.24338936805725,0.0,6.0,0.0,0.287863373756409,1.40198934078217,0.908560276031494,0.5,0.816496610641479,0.0,0.0,0.878304839134216,1.15470051765442,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,2.0,0.0,470.0,0.0,0.0,-1.21200001239777,0.0,1.0,1.0,1.0,0.0288675129413605,0.0,0.0,6.0,0.0621898733079433,0.0,0.0,16.0,0.0674257501959801,0.0,5.0,0.541513621807098,0.0,0.0,0.0,0.0,0.0,0.0,1.04530739784241,0.126025006175041,0.0516897328197956,27.3771915435791,1.16986417770386,28.1771411895752,0.0,0.0,5.0,0.126480609178543,32.7134857177734,145.87,2.69407677650452,0.0,0.0,16.0,24.7582416534424,3.66799902915955,0.0,0.0,23.6017208099365,560.570556640625,5.0,0.0,0.0,3.89992117881775,0.0,0.0,639.597473144531,0.483709126710892,35.7462844848633,0.0,857.09912109375,0.0223718676716089,0.162312388420105,831.084167480469,1.0,0.0,2.0,0.0,715.7509765625,0.0653902590274811,62.8645057678223,0.0,539.75537109375,0.0,0.0,0.0,0.675445020198822,0.0,0.0,-0.517523109912872,0.0,0.0,0.0,0.146850258111954,52.3631210327148,0.0,0.0,0.208081766963005,0.0,2.17637634277344,2.0,0.0,24.9279651641846,-0.295440196990967,1.61098504066467,0.0,1.0,0.5,5.0,7.0,0.0,0.0,0.0,-0.354999989271164,0.0,0.0,0.0,205.0,1.0,78.0,7.0,1.0,241.054996490479,3.0,0.720089793205261,0.80312305688858,0.863394200801849,197.395309448242,0.69110518693924,0.0,-381.040771484375,0.0,0.0,0.0,2.0,-40.6101684570312,0.0,1.0,0.0,50.7175,2.78842687606812,1.0,0.0
-InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,0.0,11.0,0.0,78.4681015014648,0.0,0.150499358773232,0.0,0.0,0.111824750900269,0.0,0.0,14.409972299169,0.0,6.9632,2.0,4.56599286563615,21.8845195770264,0.0,23.0,0.411168694496155,7.7704873085022,0.0,0.0,11.0019655227661,0.0,0.0,0.350150495767593,0.0,0.0,0.0,0.157894736842105,-0.357219725847244,22.7443618774414,0.0,0.561232268810272,0.0,-0.0207577552646399,0.0,0.0,14.4099721908569,0.16666667163372,4.4764,131.070495605469,0.0,6.96320009231567,0.249296993017197,-133.716705322266,0.0,0.0,0.0,4.56599283218384,-7.77017164230347,0.0,0.0,1.0,0.0,15.0,0.148418560624123,6.89186906814575,0.0,0.0,0.0874139219522476,0.0,3.0,0.0,243.25569152832,18.0,8.86253929138184,10.9604425430298,14.0095186233521,88.0,0.0,5.90798187255859,41.0354804992676,0.0,0.0112644992768764,248.16682434082,4.44982862472534,990.030029296875,-0.319618612527847,397.592254638672,0.0,11.7117691040039,2.64870357513428,405.619293212891,5.97079133987427,1.62308263778687,19.1424446105957,0.0,5.16992521286011,11.9933423995972,12.9578189849854,0.970275282859802,0.817265093326569,0.655945658683777,0.0,8.64786720275879,1.36559653282166,0.0,0.481195777654648,0.0,604.93017578125,7.73997592926025,35.0,0.215426847338676,19.0,5.86238193511963,2.77999997138977,0.0,20.050479888916,0.0,0.0,0.0844603478908539,1.1969233751297,4.43689298629761,3.0,0.988735496997833,0.0,0.0,0.0,3.34738922119141,0.481411129236221,3.0,1.0,0.16666667163372,2.17926859855652,4.52331876754761,0.454545468091965,0.365148365497589,0.0,0.0,1.33718800544739,2.57754731178284,0.0,0.0,0.0,0.0,0.0,27.9599990844727,0.0,0.0,0.0,0.0,707.0,0.0,0.0,3.51500010490417,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,3.0,0.0555555559694767,0.0,0.0,19.0,0.0650455802679062,0.0,12.0,0.649849534034729,0.0,0.0,0.0,0.0,0.0,0.0,0.662969410419464,4.53945636749268,0.0312876030802727,19.079963684082,0.525920450687408,20.1909141540527,0.0,0.0,3.0,0.00661699660122395,26.3294811248779,27.96,2.25076985359192,0.0,0.0,19.0,24.6618518829346,2.73353981971741,0.0,0.0,18.3294811248779,1048.99096679688,12.0,0.0,0.0,3.01615953445435,0.0,0.0,1162.8515625,0.613880276679993,183.362457275391,0.0,1484.81274414062,0.0,0.275143414735794,624.174194335938,1.0,0.0,0.0,0.0,1336.53442382812,0.0745356008410454,31.8424968719482,0.0,973.847045898438,0.0,0.0,0.0,0.149966642260551,0.0,1.0,-0.0553979463875294,0.0,0.0,0.0,-0.0299194399267435,84.8156356811523,11.0,0.0,-0.00216462020762265,0.0,0.0,4.0,0.0,54.3964042663574,-0.0186564419418573,0.0,0.0,0.0,1.48674774169922,12.0,2.0,0.0,1.0,0.0,2.13059997558594,0.0,0.0,0.0,326.0,0.0,88.0,10.0,3.0,222.185995101929,0.0,0.905928671360016,1.89625239372253,0.858890056610107,214.229782104492,0.758893072605133,0.0,-218.554901123047,0.0,0.0,0.0,0.0,-12.7000522613525,0.0,8.0,0.0,76.124,2.54338264465332,0.0,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,,6.0,0.0,11.273699760437,,0.168770268559456,0.0,0.0,0.324716061353683,,,11.0769230769231,0.0,4.48148148148148,,2.72108843537415,9.0712423324585,,18.0,0.239328980445862,1.65096366405487,0.25,,5.85380077362061,0.0,0.0,0.609168946743011,0.0,0.0,0.0,0.153846153846154,-0.396213889122009,7.38752269744873,,0.509990632534027,0.0,-0.0620265901088715,0.0,,11.0769233703613,0.0680413842201233,2.8578,94.909065246582,0.0,4.48148155212402,0.146608799695969,-61.7304763793945,0.0,0.0,0.0,2.72108840942383,-9.66379737854004,0.0,,1.0,0.0,12.0,0.219182327389717,0.0,,,0.175847336649895,0.0,2.0,,60.8918228149414,13.0,8.25090026855469,6.75947093963623,16.0169982910156,62.0,,3.41554427146912,21.7287578582764,0.0,0.0,39.6050796508789,2.48500919342041,205.059997558594,-0.275286048650742,154.267349243164,,3.00463151931763,1.60023438930511,100.338119506836,3.59882807731628,0.908044517040253,7.61213064193726,,4.70043992996216,11.9989995956421,10.0080718994141,0.545857548713684,0.547506332397461,0.52132660150528,,6.01974439620972,1.25049960613251,0.0,0.23871710896492,,394.716217041016,5.70230436325073,19.0,0.0595029816031456,13.0,4.09772968292236,1.57000005245209,,4.81990528106689,0.0,,0.202244848012924,1.20511829853058,2.92551803588867,4.0,1.0,0.0,,0.0,2.08057975769043,0.0,0.0,0.0,0.398974478244781,1.45856332778931,1.14471423625946,0.5,0.0,0.0,0.0,0.481853455305099,1.5,,0.0,,0.0,0.0,68.2799987792969,0.0,,0.0,0.0,240.0,0.0,0.0,2.68199992179871,,1.0,,,0.0,0.0,,0.0,0.0240562614053488,0.0,,13.0,0.0455728359520435,0.0,6.0,0.390831053256989,0.0,0.0,,0.0,0.0,,0.254203170537949,0.301181435585022,0.0192850716412067,16.8178520202637,0.604231178760529,15.5462341308594,0.0,0.0,2.0,0.0228453148156404,21.5420475006104,91.64,2.49942326545715,0.0,,13.0,21.4876613616943,3.04623436927795,,,18.0132789611816,520.869018554688,6.0,,0.0,3.673011302948,,,590.211669921875,0.357958495616913,-86.181510925293,,780.119567871094,0.0,0.194819450378418,256.730163574219,1.0,0.0,,0.0,712.9287109375,0.0604486875236034,32.0950317382812,0.0,442.694610595703,,0.0,0.0,0.115718580782413,0.0,,0.00488941185176373,,0.0,0.0,-0.00726375402882695,22.1194076538086,5.0,,-0.00685753207653761,,1.44224953651428,3.0,0.0,12.7805261611938,-0.0708917006850243,0.0,,,1.65096366405487,6.0,2.0,0.0,1.0,0.0,0.548799991607666,0.0,,,123.0,2.0,62.0,5.0,1.0,176.086996078491,,0.642356038093567,8.66079711914062,0.643627762794495,240.448867797852,0.635187149047852,,-156.392044067383,0.0,,,0.0,-24.4829006195068,,3.0,,48.823,2.3988471031189,,
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.0,9.0,4.0,70.8731002807617,0.0,1.290118932724,3.0,0.0,0.143243089318275,0.0,0.0,15.0588235294118,1.0,6.25,0.0,5.0176,23.6173477172852,0.0,22.0,0.327788889408112,3.61939930915833,0.0,0.0,10.3251247406006,0.0,0.0,0.260613620281219,0.0,1.08274495601654,0.0,0.294117647058824,-0.453277051448822,14.9368190765381,0.0,0.494044095277786,0.0,-0.0628852024674416,0.0,0.0,15.0588235855103,0.0680413842201233,0.279800000000001,80.2522964477539,0.0,6.25,0.155437618494034,-139.580291748047,0.0,0.0,0.0,5.01760005950928,-19.3646144866943,0.0,0.0,5.0,1.0,7.0,0.436760097742081,157.726821899414,0.0,0.0,0.0966725125908852,0.0,5.0,1.0,227.683639526367,17.0,9.4623556137085,10.5652551651001,15.9987077713013,82.0,0.0,5.69009733200073,40.3886528015137,0.0,0.284233570098877,396.002990722656,5.19296216964722,1172.0400390625,-0.415864884853363,410.300109863281,0.0,16.4940624237061,2.48441076278687,713.6220703125,4.50109481811523,1.46005833148956,29.7233276367188,0.0,5.08746290206909,11.9962062835693,13.0520420074463,0.999377191066742,0.839939534664154,0.603235721588135,0.0,7.83151721954346,1.53403997421265,1.0,0.522112369537354,0.0,397.192932128906,7.7953634262085,38.0,0.244164258241653,17.0,5.0818305015564,2.45000004768372,0.0,11.5071039199829,0.0,0.0,0.1252251714468,2.36539793014526,3.43394470214844,3.0,0.715766429901123,0.0,0.0,0.353553384542465,2.80642437934875,1.5,3.0,0.0,0.235702261328697,1.71861755847931,2.62886881828308,0.444444447755814,0.0,0.0,0.0,0.870686531066895,2.07432460784912,0.0,3.0,0.0,4.0,0.0,72.7200012207031,0.0,0.0,3.0,2.0,560.0,0.0,0.0,0.46900001168251,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,3.0,0.0240562614053488,0.0,0.0,17.0,0.0416575223207474,0.0,6.0,0.739386379718781,0.0,0.0,0.0,1.0,0.0,0.0,1.28599143028259,0.0131102502346039,0.0535632893443108,19.6833953857422,4.39359664916992,18.3286457061768,0.0,0.0,5.0,0.0863717272877693,26.3252010345459,77.3,2.79600358009338,0.0,0.0,17.0,25.0442943572998,3.27134704589844,0.0,0.0,21.0993919372559,964.824157714844,6.0,0.0,0.0,4.18043899536133,0.0,0.0,1071.47607421875,1.60412395000458,265.680480957031,0.0,1407.26867675781,0.25,0.224789306521416,965.154479980469,1.0,0.0,3.0,0.0,1259.94689941406,0.0567813441157341,64.6195678710938,0.0,1005.865234375,0.0,0.0,0.0,0.298204928636551,0.0,0.0,-0.107393138110638,0.0,0.0,0.0,-0.064794696867466,88.9266891479492,4.0,0.0,0.0168394390493631,0.0,0.57235711812973,3.0,1.0,42.2264251708984,0.0889349058270454,0.0,0.0,0.0,2.94168281555176,6.0,8.0,0.844213604927063,2.0,0.0,0.114500001072884,1.0,0.0,0.0,238.0,0.0,82.0,8.0,3.0,218.146994590759,0.0,1.21754837036133,8.30946350097656,1.20295643806458,144.619644165039,1.21035265922546,0.0,-251.53239440918,0.0,0.0,0.0,2.0,-34.8962440490723,0.0,3.0,0.0,67.6688,2.13959622383118,0.0,0.0
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,1.0,3.0,0.0,20.056999206543,0.0,0.487029552459717,0.0,0.0,0.203701794147491,0.0,0.0,3.2,0.0,1.0,0.0,0.326530612244898,7.80203485488892,0.0,2.0,0.231194525957108,0.5,0.0,0.0,2.0,0.288675129413605,0.0,0.36253747344017,0.0,0.0,0.20412415266037,0.2,-0.196223005652428,3.1481077671051,0.0,0.337862491607666,0.0,-0.089519277215004,1.0,0.0,3.20000004768372,0.0,0.624,41.8388748168945,0.0,1.0,0.0,-22.64524269104,0.0,0.0,0.0,0.639999985694885,-10.3310308456421,1.0,0.0,2.0,0.0,0.0,0.340825229883194,46.9901275634766,0.0,0.0,0.119368709623814,0.0,1.0,0.0,73.566780090332,5.0,6.50379991531372,3.53370547294617,34.9693794250488,22.0,0.0,2.14265775680542,11.595965385437,0.0,0.138322576880455,39.8179359436035,1.41825187206268,80.0199966430664,-0.370669096708298,216.554992675781,0.0,4.96394538879395,0.752011358737946,117.210136413574,4.68374300003052,0.267261236906052,14.6121282577515,0.0,3.32192802429199,11.9986352920532,3.69867062568665,0.0,0.647429823875427,0.613406717777252,0.0,2.4318516254425,1.29209446907043,1.0,0.0,0.0,292.723937988281,1.85162401199341,10.0,0.0,5.0,0.985598564147949,1.57000005245209,0.0,2.01980304718018,0.0,0.0,0.18534879386425,0.20412415266037,0.40824830532074,1.0,0.861677408218384,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.16666667163372,0.0,0.0,0.0,17.0,0.0,0.117851130664349,0.611999988555908,0.0,0.5,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.637462496757507,0.0,0.0,0.0,0.0,0.0,0.0,0.34502586722374,0.316969007253647,0.0430130176246166,13.4872226715088,4.80307102203369,7.61592149734497,0.0,0.0,1.0,0.154705494642258,5.28382921218872,12.53,0.20412415266037,0.0,0.0,5.0,6.88372325897217,0.0,0.0,0.0,0.0,152.66291809082,0.0,0.0,0.0,0.0,0.0,0.0,156.481292724609,0.117851130664349,93.3959045410156,0.0,94.0075912475586,0.0,0.684822261333466,183.869857788086,1.0,0.0,0.0,0.0,48.2994079589844,0.0,45.0230865478516,0.0,0.0,0.0,0.0,0.0,0.232009291648865,0.0,0.0,-0.0882729589939117,0.0,0.0,0.0,-0.055318146944046,6.37020587921143,0.0,0.0,0.0275864638388157,0.0,0.0,0.0,1.0,2.59127330780029,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.563000023365021,0.0,0.0,0.0,25.0,0.0,22.0,2.0,0.0,87.4849977493286,0.0,0.133630618453026,32.1798858642578,0.0,123.159088134766,0.0,0.0,-66.6597137451172,0.0,0.0,0.0,2.0,-30.4109573364258,0.0,0.0,0.0,20.46,0.641275227069855,0.0,0.0
-InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,0.0,28.0,6.0,289.450012207031,0.0,,0.0,0.0,,0.0,0.0,77.353515625,0.0,33.2376543209877,4.0,17.3600968847432,132.105041503906,0.0,178.0,,4.63965225219727,1.38262724876404,0.0,0.0,0.0,8.0,,0.0,0.0,0.0,0.0833333333333333,,,0.0,,0.235702261328697,,0.0,0.0,77.353515625,0.420313686132431,2.05439999999999,,0.0,33.2376556396484,0.987238585948944,,0.0,12.0,0.0,17.3600959777832,,5.0,0.0,16.0,0.0,11.0,,,0.0,0.0,0.281885534524918,0.0,8.0,1.0,,90.0,12.0862922668457,54.5185317993164,16.010555267334,480.0,0.0,31.0723571777344,196.496963500977,0.0,,,26.2502517700195,27334.279296875,-0.371609270572662,,0.0,,18.2296810150146,,5.48221683502197,13.0202074050903,,0.0,7.4918532371521,11.9960718154907,66.9766311645508,7.98028755187988,,,0.0,42.1016311645508,,19.0,5.26745414733887,0.0,,40.5711517333984,182.0,3.26006364822388,96.0,34.3945922851562,5.19999980926514,0.0,,0.0,0.0,,8.23192310333252,28.6150321960449,27.0,,0.0,0.0,0.0,20.5615653991699,9.61655712127686,28.0,1.59200274944305,3.13955426216125,14.6721992492676,13.488748550415,0.5,2.99563217163086,0.0,0.0,10.8804445266724,0.0,0.0,0.0,0.0,5.0,0.0,,0.0,0.0,4.0,4.0,45378.0,0.311184942722321,0.0,1.51999998092651,0.0,1.0,0.0,3.0,0.182574182748795,0.0,0.0,27.0,0.252492874860764,0.0,0.0,96.0,0.409390330314636,1.0,15.0,,0.0,0.0,0.0,0.0,0.0,0.0,,29.7897644042969,,106.711364746094,,107.129119873047,0.0,2.0,8.0,,165.036468505859,373.94,20.6087322235107,0.0,0.0,96.0,208.834686279297,33.425163269043,0.0,0.0,244.418197631836,7102.40185546875,6.0,0.0,0.0,47.9801139831543,0.0,0.0,8488.927734375,4.58362340927124,,0.0,12341.1025390625,0.0,,,1.0,0.0,4.0,13.0,14470.1533203125,1.07882487773895,,0.0,15882.845703125,0.0,0.0,0.0,2.85620522499084,0.794748783111572,6.0,-1.46926975250244,0.0,0.469940841197968,0.0,-0.313572555780411,,1.0,0.0,1.33364951610565,0.0,6.71020030975342,4.0,21.0,,-1.87802696228027,4.41647577285767,0.0,0.0,0.0,6.0,3.0,0.0,0.0,0.0,-5.45800018310547,8.0,0.0,0.0,4148.0,0.0,480.0,27.0,16.0,1168.74997329712,9.0,8.82629776000977,,11.7920074462891,,13.9089660644531,0.0,,0.0,0.0,0.0,8.0,,0.0,2.0,0.0,313.7822,,0.0,0.0
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,4.0,0.0,23.8108997344971,0.0,0.849551916122437,5.0,0.0,0.312421411275864,0.0,0.0,8.0,0.0,3.9375,0.0,2.8125,13.2812767028809,0.0,8.0,0.138999342918396,0.5,0.0,0.0,2.0,0.0,2.0,0.348727017641068,0.0,0.0,0.0,0.428571428571429,-0.156112030148506,5.02952909469604,0.0,0.419396609067917,0.0,-0.0397222749888897,0.0,0.0,8.0,0.0,1.9749,36.9876327514648,0.0,3.9375,0.0,-16.5579795837402,0.0,0.0,0.0,2.8125,-4.21313190460205,0.0,0.0,2.0,0.0,2.0,0.572025835514069,0.0,0.0,0.0,0.170788168907166,0.0,3.0,0.0,69.0770874023438,8.0,7.48750448226929,5.25527381896973,16.0168704986572,30.0,0.0,2.85405731201172,18.8387222290039,0.0,0.0,30.9232273101807,1.75567424297333,268.029998779297,-0.277734935283661,212.10383605957,0.0,1.86821043491364,1.24064099788666,94.9509582519531,3.46347570419312,0.586817502975464,5.73641204833984,0.0,4.0,11.9989995956421,6.56891393661499,0.0,0.605591475963593,0.520058512687683,0.0,3.71874403953552,1.51148092746735,1.0,0.0,0.0,325.67578125,2.8205931186676,19.0,0.0,7.0,1.99156379699707,1.67999994754791,0.0,2.60864472389221,0.0,0.0,0.245166033506393,0.5,1.23148417472839,2.0,1.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.16666667163372,0.0,2.30940103530884,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,67.0,0.0,0.0,1.442999958992,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.651273012161255,0.0,0.0,0.0,0.0,0.0,0.0,0.291550546884537,0.465806245803833,0.017613872885704,9.90892601013184,0.0,8.27311706542969,0.0,0.0,3.0,0.168912813067436,9.77102375030518,45.82,1.13807117938995,0.0,0.0,7.0,9.66073799133301,1.30473780632019,0.0,0.0,6.32836771011353,253.120635986328,0.0,0.0,0.0,0.333333343267441,0.0,0.0,247.869186401367,0.172132596373558,98.5318984985352,0.0,259.322479248047,0.0,0.295080929994583,145.792861938477,1.0,0.0,0.0,0.0,219.282913208008,0.0215165745466948,18.6729946136475,0.0,100.646934509277,0.0,0.0,0.0,0.0652778372168541,0.0,0.0,0.00702095637097955,0.0,0.0,0.0,-0.0229397993534803,16.1620388031006,0.0,0.0,-0.0154998060315847,0.0,0.5,0.0,3.0,7.65015554428101,-0.00122026947792619,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,-0.682500004768372,0.0,0.0,0.0,43.0,1.0,30.0,3.0,2.0,106.059997558594,2.0,0.424466192722321,13.7146253585815,0.400776028633118,113.57194519043,0.0430331490933895,0.0,-50.841911315918,0.0,0.0,0.0,2.0,-12.9365835189819,0.0,0.0,0.0,33.532,1.5713324546814,0.0,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,5.0,0.0,25.7915000915527,0.0,0.503792464733124,3.0,0.0,0.28189492225647,0.0,0.0,7.0,0.0,4.16666666666667,1.0,6.0,11.3928632736206,0.0,4.0,0.208259657025337,0.0,0.0,0.0,1.0,0.0,2.0,0.318513929843903,0.0,0.0,0.0,0.5,-0.151305109262466,4.70428705215454,0.0,0.447820574045181,0.0,-0.0412551201879978,0.0,0.0,7.0,0.0,1.3404,30.4404850006104,0.0,4.16666650772095,0.0,-14.4602813720703,0.0,0.0,0.0,6.0,-3.94276571273804,0.0,0.0,3.0,0.0,3.0,0.340765416622162,18.8814868927002,0.0,0.0,0.229499146342278,0.0,3.0,0.0,65.1298522949219,7.0,6.83800363540649,4.54816722869873,16.0168704986572,24.0,0.0,2.21677231788635,15.7451372146606,0.0,0.061076570302248,30.9389305114746,1.76414859294891,183.029998779297,-0.244230672717094,210.677688598633,0.0,2.46967196464539,0.460573554039001,100.079177856445,2.50732326507568,0.179500222206116,7.98872900009155,0.0,3.80735492706299,11.9989995956421,5.69867038726807,0.0608580633997917,0.807543456554413,0.373128801584244,0.0,3.27005553245544,1.16171479225159,1.0,0.0,0.0,290.263031005859,2.53607535362244,16.0,0.0,6.0,1.13502776622772,1.57000005245209,0.0,2.87437987327576,0.0,0.0,0.215010657906532,0.40824830532074,0.61237245798111,3.0,0.938923418521881,0.0,0.0,0.0,0.40824830532074,0.5,1.0,0.0,0.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,38.6599998474121,0.0,0.0,0.0,0.0,52.0,0.0,0.0,1.92999994754791,0.0,0.666666686534882,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.681486070156097,0.0,0.0,0.0,0.0,0.0,0.0,0.323729395866394,2.14593195915222,0.0258414056152105,8.90892601013184,3.86287760734558,7.43902397155762,0.0,0.0,3.0,0.107092209160328,7.27274608612061,38.66,0.288675129413605,0.0,0.0,6.0,5.16246128082275,0.20412415266037,0.0,0.0,3.66446256637573,183.268737792969,0.0,0.0,0.0,0.20412415266037,0.0,0.0,170.179931640625,0.40824830532074,112.21085357666,0.0,160.31867980957,0.0,0.455862015485764,146.85432434082,1.0,0.0,0.0,0.0,91.6969985961914,0.0,20.7425231933594,0.0,56.0203437805176,0.0,0.0,0.0,0.0988028720021248,0.0,0.0,-0.0633709132671356,0.0,0.0,0.0,0.0365481041371822,12.5525560379028,0.0,0.0,-0.0186936315149069,0.0,0.0,0.0,0.0,5.92793464660645,-0.00326011050492525,0.5,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,-1.46490001678467,1.0,0.0,0.0,47.0,0.0,24.0,4.0,2.0,94.0489978790283,1.0,0.16666667163372,8.60735321044922,0.0745356008410454,98.4668426513672,0.0304290316998959,0.0,-46.775146484375,0.0,0.0,0.0,1.0,-12.753794670105,0.0,0.0,0.0,26.585,1.32611453533173,0.0,0.0
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,0.0,13.0,0.0,78.1986999511719,0.0,0.568074822425842,2.0,0.0,0.10472134500742,0.0,0.0,16.3718820861678,0.0,8.44444444444444,2.0,5.05785123966942,25.6889324188232,0.0,27.0,0.402819812297821,10.7678203582764,0.100000001490116,0.0,10.000599861145,0.0,0.0,0.29264622926712,0.0,0.0,0.0,0.238095238095238,-0.356488287448883,22.8580856323242,0.0,0.592878818511963,0.0,-0.0283535048365593,0.0,0.0,16.3718814849854,0.16666667163372,3.5816,108.372932434082,0.0,8.44444465637207,0.249296993017197,-132.01496887207,0.0,1.0,0.0,5.05785131454468,-10.4998874664307,1.0,0.0,5.0,0.0,15.0,0.439451217651367,4.74184131622314,0.0,0.0,0.138562694191933,0.0,5.0,0.0,261.947692871094,20.0,9.4963960647583,12.1197681427002,15.9949207305908,96.0,0.0,7.25471210479736,44.271068572998,0.0,0.00779216410592198,319.092712402344,4.86818742752075,1220.05004882812,-0.275400876998901,430.452880859375,0.0,12.573694229126,3.4487361907959,524.358032226562,4.17220067977905,2.21510124206543,20.6620769500732,0.0,5.32192802429199,11.8999996185303,14.3720331192017,1.29802227020264,0.788548409938812,0.601110756397247,0.0,9.723876953125,1.63344085216522,0.0,0.558498919010162,0.0,603.797912597656,8.06062984466553,39.0,0.313258796930313,21.0,6.72542476654053,2.55999994277954,0.0,19.8962821960449,0.0,0.0,0.0705091059207916,1.03025674819946,4.99284839630127,4.0,0.992207825183868,0.0,0.0,0.0,3.82047343254089,0.25,4.0,1.0,0.0833333358168602,2.31810832023621,3.84444212913513,0.461538463830948,0.80820620059967,0.0,0.0,1.55042791366577,1.10064244270325,0.0,0.0,0.0,0.0,0.0,51.0200004577637,0.0,0.0,0.0,0.0,970.0,0.0,0.0,3.03699994087219,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,3.0,0.0758903026580811,0.0,0.0,21.0,0.0660036280751228,0.0,12.0,0.70735377073288,0.0,0.0,0.0,0.0,0.0,0.0,0.861666083335876,0.00133956002537161,0.0339535363018513,22.2144203186035,0.835965931415558,23.0767517089844,0.0,0.0,5.0,0.0248522479087114,29.6584072113037,53.42,2.31471371650696,0.0,0.0,21.0,29.4922218322754,3.08560180664062,0.0,0.0,22.6891918182373,1176.29858398438,6.0,0.0,0.0,3.46993780136108,0.0,0.0,1308.44689941406,0.453261315822601,252.366012573242,0.0,1665.51416015625,0.0,0.22601293027401,741.295349121094,1.0,0.0,0.0,1.0,1599.36486816406,0.0372678004205227,37.9163093566895,0.0,1221.36694335938,0.0,0.0,0.0,0.241781741380692,0.0,1.0,-0.0492496341466904,0.0,0.0,0.0,-0.0547646768391132,110.202110290527,9.0,0.0,-0.0683171004056931,0.0,0.0,2.0,0.0,60.2887115478516,-0.0550956577062607,0.0,0.0,0.0,0.793700516223907,6.0,5.0,0.0,0.0,3.0,0.0366000011563301,0.0,0.0,0.0,416.0,0.0,96.0,12.0,2.0,252.191994667053,1.0,0.928735315799713,1.07171750068665,1.12750947475433,178.086868286133,0.975715219974518,0.0,-216.937301635742,0.0,0.0,0.0,3.0,-17.2542343139648,0.0,4.0,0.0,81.715,2.39372944831848,0.0,0.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,6.0,0.0,44.7696990966797,0.0,0.225014179944992,0.0,0.0,0.296813607215881,0.0,0.0,7.63888888888889,0.0,3.1640625,0.0,1.6,11.6196556091309,0.0,14.0,0.252461969852448,6.63197565078735,0.0,0.0,8.44211196899414,0.0,0.0,0.34992054104805,0.0,0.0,0.0,0.0,-0.27420175075531,6.76997232437134,0.0,0.522722363471985,0.0,-0.0601150915026665,0.0,0.0,7.63888883590698,0.151374712586403,1.793,45.7709922790527,0.0,3.1640625,0.282117545604706,-35.8666725158691,0.0,1.0,0.0,1.60000002384186,-7.86329174041748,1.0,0.0,0.0,0.0,9.0,0.129105433821678,105.138633728027,0.0,0.0,0.266850382089615,0.0,0.0,0.0,85.0329666137695,11.0,8.57438373565674,6.04011106491089,15.9977855682373,56.0,0.0,3.64682960510254,22.7783432006836,0.0,0.29070457816124,66.6328048706055,2.58179330825806,290.019989013672,-0.303208827972412,235.113128662109,0.0,6.99449157714844,1.79486393928528,184.237335205078,4.12385606765747,1.22033607959747,19.3395214080811,0.0,4.45943164825439,11.9967565536499,7.68179845809937,0.839010834693909,0.860635697841644,0.570054054260254,0.0,5.36017322540283,1.22188186645508,0.0,0.366250514984131,0.0,256.529663085938,4.72284078598022,19.0,0.177149802446365,12.0,3.80187177658081,2.23000001907349,0.0,4.53553819656372,0.0,0.0,0.340491086244583,0.622008442878723,3.1080687046051,1.0,0.709295392036438,0.0,0.0,0.0,2.60960268974304,0.0,2.0,0.0,0.0833333358168602,1.43704426288605,0.0,0.5,0.0,0.0,0.0,0.811929047107697,0.0,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,144.0,0.0,0.0,0.76800000667572,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0532932952046394,0.0,0.0,12.0,0.0708615332841873,0.0,11.0,0.650079429149628,0.0,0.0,0.0,0.0,0.0,0.0,0.509409725666046,0.588442385196686,0.0534730888903141,12.5489377975464,11.7894926071167,12.9962759017944,0.0,0.0,0.0,0.0332370921969414,18.1028366088867,30.21,1.29197371006012,0.0,0.0,12.0,15.6604595184326,1.95425176620483,0.0,0.0,8.99627590179443,552.516235351562,6.0,0.0,0.0,2.71106457710266,0.0,0.0,629.067138671875,0.219913199543953,108.557960510254,0.0,830.081115722656,0.0,0.354353904724121,283.407409667969,1.0,0.0,0.0,1.0,700.335083007812,0.0240562614053488,41.081241607666,0.0,352.019012451172,0.0,0.0,0.0,0.244870468974113,0.0,0.0,-0.141916289925575,0.0,0.0,0.0,0.0529459789395332,19.4072151184082,5.0,0.0,-0.0294161457568407,0.0,0.0,2.0,2.0,10.5865087509155,-0.00431009288877249,0.5,0.0,0.0,1.65096366405487,6.0,0.0,0.0,1.0,0.0,0.767099976539612,0.0,0.0,0.0,108.0,0.0,56.0,5.0,0.0,140.096996307373,1.0,0.441986858844757,7.23567485809326,0.569400668144226,126.555168151855,0.627074122428894,0.0,-99.1700744628906,0.0,0.0,0.0,2.0,-21.7417221069336,0.0,4.0,0.0,42.484,2.0094199180603,0.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,,5.0,1.0,56.1422996520996,,4.78273811665986e-08,0.0,0.0,0.450024336576462,,,10.0833333333333,1.0,3.39506172839506,,1.5625,3.19320702552795,,21.0,0.162481740117073,0.0,0.0,,0.0,0.0,0.0,0.823987007141113,0.0,0.0,0.0,0.0,-0.809848010540009,5.86912631988525,,0.430033683776855,0.0,-0.12006713449955,5.0,,10.0833330154419,0.0370370373129845,4.6592,119.89640045166,0.0,3.3950617313385,0.222222223877907,-117.839065551758,0.0,0.0,0.0,1.5625,-17.4706840515137,0.0,,0.0,0.0,7.0,0.23921149969101,57.0122413635254,,,0.171827271580696,0.0,0.0,,25.611234664917,12.0,11.1922044754028,9.11668109893799,34.9729766845703,60.0,,4.55834054946899,22.9287929534912,0.0,0.149460092186928,25.1717643737793,3.80834031105042,37.060001373291,-0.356198877096176,67.1409759521484,,4.26493215560913,3.44343066215515,65.988883972168,6.18343162536621,1.72171533107758,11.1807069778442,,4.58496236801147,11.9985628128052,9.46410179138184,0.860857665538788,0.395747035741806,0.489688515663147,,5.46410179138184,1.15893375873566,0.0,0.383553832769394,,324.4423828125,5.154700756073,13.0,0.0962037816643715,12.0,4.97606754302979,1.46000003814697,,3.22787666320801,0.0,,0.221260190010071,1.15470051765442,2.87293410301208,1.0,0.850539922714233,0.0,,0.0,1.65868926048279,0.0,1.0,0.0,0.666666686534882,0.829344630241394,0.0,0.200000002980232,0.0,0.0,0.0,0.222222223877907,0.0,,0.0,,1.0,0.0,20.2299995422363,0.0,,1.0,0.0,174.0,0.0,0.0,3.61999988555908,,0.25,,,0.0,0.0,,0.0,0.015625,0.0,,12.0,0.0955731347203255,0.0,6.0,0.176012992858887,0.0,0.0,,0.0,0.0,,0.172992751002312,7.20278263092041,0.0293107107281685,51.3382377624512,6.47083139419556,22.0907783508301,,0.0,0.0,8.14897749279453e-09,38.1815567016602,20.23,3.64273452758789,0.0,,12.0,77.8965454101562,4.97606754302979,,,58.8057632446289,991.575927734375,6.0,,0.0,7.01965713500977,,,1146.26867675781,0.764585077762604,-247.17268371582,,1599.27185058594,0.0,0.362385421991348,374.909149169922,1.0,,,0.0,1551.85754394531,0.384815126657486,56.9808692932129,0.0,752.326538085938,,0.0,0.0,0.226349651813507,0.0,,-0.00179769203532487,,0.0,0.0,-0.111216224730015,14.3947553634644,6.0,,-0.0553342513740063,,0.0,6.0,0.0,8.5256290435791,-4.31625630881172e-06,0.0,,,9.12546539306641,6.0,0.0,0.0,0.0,0.0,2.68379998207092,0.0,,,102.0,0.0,60.0,4.0,0.0,265.329993247986,,2.30384564399719,10.0623168945312,2.87501883506775,314.313659667969,3.63859963417053,,-308.920257568359,0.0,,,0.0,-45.800163269043,,0.0,,53.1568,2.64124965667725,,
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,9.0,0.0,93.4252014160156,0.0,3.38661266141571e-07,0.0,0.0,0.278654187917709,0.0,0.0,12.5347222222222,0.0,4.75,0.0,1.82082644628099,13.118483543396,0.0,40.0,0.291009336709976,17.6548461914062,0.0,0.0,31.8787746429443,0.0,0.0,0.480871766805649,0.0,0.0,0.0,0.0,-0.359364986419678,13.6580944061279,0.0,0.511210978031158,0.0,-0.0216154493391514,0.0,0.0,12.534722328186,0.307846754789352,5.7372,144.19059753418,0.0,4.75,0.675262272357941,-107.756484985352,0.0,0.0,0.0,1.82082641124725,-6.48144578933716,0.0,0.0,0.0,0.0,20.0,0.43348902463913,0.0,0.0,0.0,0.148047715425491,0.0,0.0,0.0,155.661880493164,20.0,11.6682014465332,10.9282035827637,12.1502704620361,120.0,0.0,6.97008466720581,43.2015151977539,0.0,0.0,116.329208374023,5.45373868942261,916.0,-0.152164399623871,284.268310546875,0.0,9.68504333496094,4.37090396881104,212.439346313477,7.21006488800049,3.48949384689331,17.6867370605469,0.0,5.32192802429199,11.8500003814697,13.1040830612183,2.74007701873779,0.859646201133728,0.514210760593414,0.0,9.91581630706787,1.45891082286835,0.0,1.73870468139648,0.0,547.587890625,9.12849235534668,32.0,1.209477186203,24.0,8.62400817871094,3.66000008583069,0.0,9.85220813751221,0.0,0.0,0.0842571407556534,1.16105437278748,8.1390266418457,0.0,1.0,0.0,0.0,0.0,7.58610868453979,0.0,0.0,0.0,0.372661560773849,5.71068239212036,0.0,0.444444447755814,0.0,0.0,8.0,4.73219299316406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,680.0,0.0,0.0,5.95599985122681,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.111542902886868,0.0,0.0,24.0,0.208587795495987,0.0,24.0,0.519128203392029,0.0,0.0,0.0,0.0,0.0,0.0,0.38795480132103,9.69201469421387,0.0322993583977222,20.0,1.52656733989716,24.0,0.0,1.0,0.0,2.47956446486342e-08,36.0,0.0,3.45332527160645,0.0,0.0,24.0,40.0,6.6857852935791,0.0,0.0,35.0,1749.96716308594,20.0,0.0,0.0,11.0974588394165,0.0,0.0,2190.57788085938,0.602670907974243,20.9487609863281,0.0,3363.40087890625,0.0,0.0818469971418381,409.223266601562,1.0,0.0,0.0,0.0,3642.68139648438,0.141056790947914,29.5230960845947,0.0,2989.47094726562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.1544876098633,12.0,0.0,0.0,0.0,0.0,0.0,0.0,37.4963798522949,0.0,0.0,0.0,0.0,13.0823335647583,24.0,0.0,0.0,8.0,0.0,3.11319994926453,0.0,0.0,0.0,318.0,0.0,120.0,8.0,0.0,240.219993591309,0.0,1.51496601104736,1.12740218639374,2.47072172164917,263.319549560547,3.4527952671051,0.0,-196.783920288086,0.0,0.0,0.0,0.0,-11.8363580703735,0.0,12.0,0.0,87.652,3.80588531494141,0.0,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,,6.0,0.0,49.611499786377,0.0,1.25790917873383,0.0,0.0,0.287750124931335,,,9.09090909090909,0.0,3.6,1.0,1.97530864197531,19.2964839935303,,15.0,0.150612905621529,0.0,0.0,,0.0,0.0,0.0,0.329079359769821,0.0,0.0,0.0,0.0909090909090909,-0.210824877023697,7.06296443939209,,0.525136947631836,0.0,-0.0381635911762714,0.0,,9.09090900421143,0.0555555559694767,2.4257,43.6322212219238,0.0,3.59999990463257,0.205950379371643,-27.9530086517334,0.0,0.0,0.0,1.9753086566925,-5.06006288528442,1.0,,6.0,0.0,3.0,0.380264759063721,0.0,0.0,0.0,0.0962210297584534,0.0,1.0,0.0,88.9565353393555,11.0,12.0112361907959,8.48421573638916,31.9733581542969,52.0,,5.45944976806641,27.3635158538818,0.0,0.0,56.9900550842285,6.12146329879761,419.049987792969,-0.171533659100533,244.300582885742,,2.8556342124939,4.26949596405029,156.511306762695,4.00485706329346,4.23922872543335,7.84240436553955,0.0,4.45943164825439,11.9985847473145,8.43072128295898,2.20354986190796,0.54679000377655,0.499715000391006,,5.14706563949585,1.40511679649353,3.0,1.53787672519684,,364.127380371094,4.60324668884277,23.0,0.162610501050949,11.0,3.48151588439941,1.57000005245209,0.0,3.77268624305725,0.0,,0.124115839600563,0.896162390708923,3.08074188232422,5.0,1.0,0.0,0.0,0.0,1.3610360622406,0.75,5.0,0.0,0.19245009124279,0.993793487548828,0.0,0.5,1.0,0.0,0.0,0.157134845852852,4.32674884796143,,0.0,,0.0,0.0,83.2699966430664,0.0,0.0,0.0,0.0,146.0,0.0,0.0,1.8289999961853,,1.0,0.0,0.0,0.0,0.0,,1.0,0.129099443554878,0.0,,11.0,0.445033371448517,0.0,0.0,0.670920670032501,0.0,0.0,2.0,0.0,0.0,,0.429825693368912,6.18666124343872,0.0215375293046236,24.7499504089355,0.0,18.9249649047852,0.0,0.0,1.0,0.178099319338799,33.2520294189453,83.27,1.81169605255127,0.0,0.0,11.0,23.7292385101318,3.20645904541016,,,20.4489231109619,931.032897949219,0.0,,0.0,3.24168944358826,,0.0,1045.99731445312,1.56514763832092,124.473777770996,0.0,1350.36865234375,0.0,0.214725717902184,233.278411865234,1.0,0.0,0.0,0.0,1178.23229980469,0.163299322128296,21.7388134002686,0.0,626.098388671875,,0.0,0.0,0.105320245027542,0.0,1.0,-0.0814521536231041,0.0,0.0,0.0,0.0874128341674805,31.6776943206787,0.0,0.0,-0.0600733235478401,,0.0,0.0,0.0,14.9697227478027,0.0164319053292274,0.0,0.0,0.0,1.5,0.0,1.0,0.0,0.0,0.0,2.48729991912842,0.0,0.0,0.0,91.0,0.0,52.0,5.0,3.0,180.213000297546,1.0,2.33698868751526,0.0,4.39554738998413,119.826805114746,4.83120584487915,,-76.7671127319336,0.0,0.0,,0.0,-13.8964080810547,,0.0,0.0,48.9822,2.03236889839172,0.0,0.0
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,6.0,0.0,46.0152015686035,0.0,1.27132439613342,0.0,0.0,0.188951656222343,0.0,0.0,8.1,0.0,3.40828402366864,0.0,2.28571428571429,17.4913120269775,0.0,11.0,0.228272125124931,3.30192732810974,0.0,0.0,7.06555128097534,0.0,1.0,0.161540284752846,0.0,0.0,0.0,0.1,-0.0877121835947037,7.33376693725586,0.0,0.462338775396347,0.0,-0.010155183263123,0.0,0.0,8.10000038146973,0.0833333358168602,3.3089,25.5790843963623,0.0,3.40828394889832,0.131445854902267,-13.8887786865234,0.0,1.0,0.0,2.28571438789368,-1.60802173614502,0.0,0.0,2.0,0.0,2.0,0.388966888189316,0.0,0.0,0.0,0.0513339079916477,0.0,1.0,0.0,132.765838623047,10.0,9.49406814575195,6.98312759399414,12.1101551055908,46.0,0.0,4.009202003479,28.2686882019043,0.0,0.0,72.0884017944336,3.36813020706177,586.0,-0.171237230300903,333.644744873047,0.0,4.39082860946655,2.33489084243774,181.160430908203,6.18956470489502,1.41284239292145,11.0342903137207,0.0,4.32192802429199,11.8900003433228,7.56047773361206,0.977168560028076,0.641677379608154,0.456675142049789,0.0,4.69837713241577,1.30798077583313,1.0,0.542827665805817,0.0,397.92578125,4.26396894454956,26.0,0.100592233240604,10.0,3.00332260131836,2.55999994277954,0.0,4.67671537399292,0.0,0.0,0.105294242501259,0.788675129413605,1.95252978801727,0.0,1.0,0.0,0.0,0.0,1.44913530349731,0.721124768257141,0.0,0.0,0.16666667163372,0.919957399368286,3.88832259178162,0.5,0.0,0.0,0.0,0.19245009124279,3.86777687072754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,120.0,0.0,0.0,3.72900009155273,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,0.0,10.0,0.0883883461356163,0.0,0.0,0.838459730148315,0.0,0.0,0.0,0.0,0.0,0.0,0.45526185631752,4.58987760543823,0.0277295187115669,10.0,2.17325949668884,10.0,0.0,0.0,1.0,0.173352167010307,13.0,0.0,1.44868838787079,0.0,0.0,10.0,11.0,1.40419375896454,0.0,0.0,6.0,613.598327636719,0.0,0.0,0.0,1.49826681613922,0.0,0.0,660.84912109375,0.55258584022522,269.363677978516,0.0,821.058654785156,0.0,0.183134391903877,216.063369750977,1.0,0.0,0.0,2.0,659.888305664062,0.102062076330185,15.0752992630005,1.0,328.919525146484,0.0,0.0,0.0,0.00875798985362053,0.0,0.0,-0.00237844698131084,0.0,0.0,0.0,-0.00438785087317228,29.760763168335,1.0,0.0,0.001416519517079,0.0,0.0,0.0,3.0,14.1879835128784,0.00249123969115317,0.0,0.0,0.0,1.31037068367004,0.0,2.0,0.0,2.0,1.0,2.14240002632141,1.0,0.0,0.0,88.0,0.0,46.0,5.0,2.0,120.109996795654,0.0,1.00914525985718,2.7299222946167,0.922237157821655,64.2810440063477,0.911621332168579,0.0,-34.9029388427734,0.0,0.0,0.0,3.0,-4.04100894927979,0.0,0.0,0.0,45.912,1.38572752475739,0.0,0.0
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,13.0,0.0,51.1691017150879,0.0,0.88408100605011,11.0,0.0,0.0441636145114899,0.0,0.0,15.0,0.0,12.0714285714286,1.0,11.9289940828402,30.0413818359375,0.0,13.0,0.43848130106926,15.159595489502,0.0,0.0,0.0,0.0,9.0,0.0995438173413277,0.0,0.0,0.0,0.785714285714286,-0.0823148936033249,23.3504981994629,0.0,0.393722355365753,0.0,-0.0120089016854763,0.0,0.0,15.0,0.0,4.1304,29.7170219421387,0.0,12.0714282989502,0.0,-24.5736331939697,0.0,0.0,0.0,11.928994178772,-3.58504223823547,0.0,0.0,2.0,0.0,3.0,0.404615521430969,0.0,0.0,0.0,0.173600748181343,0.0,11.0,0.0,268.815032958984,15.0,7.58069324493408,10.373743057251,16.0168190002441,56.0,0.0,6.35312223434448,41.4586181640625,0.0,0.0,222.288833618164,4.29133272171021,1390.03002929688,-0.27530500292778,491.992034912109,0.0,7.78930425643921,2.72465872764587,406.838623046875,3.14548277854919,1.69211292266846,14.2561807632446,0.0,4.90689039230347,11.9989995956421,11.3555250167847,1.07150459289551,0.897811472415924,0.584085583686829,0.0,7.30806064605713,1.3824235200882,0.0,0.669279813766479,0.0,546.380859375,5.13052225112915,41.0,0.410752266645432,14.0,3.49740028381348,2.45000004768372,0.0,21.4351749420166,0.0,0.0,0.0543557703495026,0.288675129413605,2.00758361816406,3.0,1.0,0.0,0.0,0.0,1.29457592964172,0.0833333358168602,3.0,0.0,0.0,0.827015101909637,3.91727495193481,0.461538463830948,1.0,0.0,0.0,0.522287964820862,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,538.0,0.0,0.0,5.05800008773804,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.900456190109253,0.0,0.0,0.0,0.0,0.0,0.0,0.744606256484985,6.45464849472046,0.0260920207947493,16.4944458007812,1.12189602851868,15.2458248138428,0.0,2.0,11.0,0.0378613322973251,15.0520219802856,32.67,0.492799282073975,0.0,0.0,14.0,13.9965543746948,0.348461717367172,0.0,0.0,11.6644620895386,673.723327636719,0.0,0.0,0.0,0.246399641036987,0.0,0.0,658.997741699219,0.141421362757683,437.603179931641,0.0,647.329223632812,0.0,0.200716927647591,451.813903808594,1.0,0.0,0.0,0.0,587.957580566406,0.0,20.8176155090332,0.0,516.498352050781,0.0,0.0,0.0,0.0618683211505413,0.0,1.0,-0.0366798937320709,0.0,0.0,0.0,0.0339780114591122,84.859977722168,0.0,0.0,-0.0256960652768612,0.0,0.0,0.0,9.0,41.9669952392578,-0.00233474373817444,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,-2.54060006141663,0.0,0.0,0.0,277.0,0.0,56.0,12.0,2.0,188.144995689392,1.0,0.157735019922256,0.780331432819366,0.111535504460335,54.3888397216797,0.0788675099611282,0.0,-44.9752807617188,0.0,0.0,0.0,10.0,-6.56143426895142,0.0,0.0,0.0,65.652,1.03124237060547,0.0,0.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,12.0,3.0,113.425003051758,0.0,0.890061438083649,0.0,0.0,0.326706558465958,0.0,0.0,23.6586888657648,0.0,8.859375,1.0,5.43751795461074,32.0613136291504,0.0,50.0,0.223876774311066,4.83511972427368,0.0,0.0,18.0072765350342,0.0,0.0,0.498519420623779,0.0,0.0,0.0,0.129032258064516,-1.23495543003082,21.4691276550293,0.0,0.393119364976883,0.0,-0.0836723670363426,0.0,0.0,23.6586894989014,0.181443691253662,3.6541,280.008117675781,0.0,8.859375,0.469878643751144,-693.649047851562,2.0,0.0,0.0,5.43751811981201,-46.9970474243164,0.0,2.0,2.0,0.0,27.0,0.356749832630157,182.144088745117,0.0,0.0,0.299098193645477,4.0,4.0,1.0,281.671325683594,29.0,12.1747999191284,16.1585540771484,31.9730739593506,158.0,0.0,9.76341724395752,55.9626884460449,0.0,0.24303612112999,697.769226074219,8.00751972198486,1397.10998535156,-0.285488307476044,375.835998535156,0.0,29.0359897613525,5.21145153045654,931.038330078125,6.09752416610718,3.4562087059021,38.7429237365723,0.0,5.85798120498657,11.8500003814697,21.5601139068604,2.37260508537292,0.766165435314178,0.517994403839111,0.0,13.3750476837158,1.26786363124847,0.0,1.50258469581604,0.0,567.308654785156,14.2640657424927,45.0,0.851229310035706,31.0,10.2818078994751,2.23000001907349,0.0,13.5649604797363,0.0,0.0,0.120577126741409,4.316565990448,8.28354358673096,7.0,0.756963908672333,0.0,0.0,0.577350258827209,6.58676433563232,0.25,9.0,1.0,1.17462301254272,5.09797668457031,2.67619299888611,0.5,0.0,0.262188702821732,0.0,3.55273675918579,3.74841165542603,0.0,0.0,0.0,1.0,0.0,166.960006713867,0.0,0.0,3.0,0.0,2164.0,0.0,0.0,-0.305999994277954,0.0,1.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0661547183990479,0.0,0.0,31.0,0.158829405903816,0.0,12.0,0.501480579376221,0.0,0.0,0.0,0.0,0.0,0.0,1.24229085445404,0.316969007253647,0.0516949519515038,47.3967666625977,0.0969738811254501,50.7024192810059,0.0,0.0,4.0,0.0414577387273312,62.9798011779785,172.62,6.76257133483887,0.0,0.0,31.0,66.1001434326172,9.71960639953613,0.0,0.0,63.9806175231934,2413.10473632812,12.0,0.0,0.0,13.3368320465088,0.0,0.0,2863.34814453125,1.50568604469299,2.2192325592041,0.0,4242.75634765625,0.0646305605769157,0.11506275087595,1856.5791015625,1.0,0.0,2.0,3.0,4421.0595703125,0.262235879898071,101.45140838623,0.0,3953.25854492188,0.0,0.0201003775000572,0.0,0.606836438179016,0.0,0.0,-0.224177345633507,0.0,0.0,0.0,-0.0077856439165771,219.617645263672,12.0,0.0,-0.146365493535995,0.0,4.17361879348755,6.0,0.0,113.462684631348,0.0883002504706383,0.0,0.0,0.0,10.6923065185547,12.0,3.0,0.0,4.0,1.0,0.563000023365021,0.0,0.0,0.0,585.0,0.0,158.0,11.0,2.0,420.338994026184,5.0,2.41072583198547,3.62420320510864,2.79015517234802,373.616760253906,3.30403399467468,0.0,-925.540771484375,0.0,0.0,0.0,0.0,-62.7084884643555,0.0,6.0,0.0,103.2505,7.01410436630249,0.0,0.0
-InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.0,10.0,1.0,93.2130966186523,0.0,1.61740791797638,0.0,0.0,0.219816461205482,0.0,0.0,21.7027348394768,0.0,8.02469135802469,0.0,4.02472453641494,40.1185874938965,0.0,52.0,0.260094493627548,4.48785066604614,0.0,0.0,12.1310176849365,0.20412415266037,1.0,0.271192967891693,0.0,2.73541784286499,0.466312855482101,0.0,-0.724200248718262,16.1647758483887,0.0,0.489637047052383,0.262188702821732,-0.0694898292422295,0.0,0.0,21.7027339935303,0.457630306482315,0.372800000000001,92.511604309082,0.0,8.02469158172607,0.705784499645233,-247.045211791992,0.0,2.0,0.0,4.30221223831177,-23.704948425293,3.0,0.0,6.0,2.0,4.0,0.449717581272125,146.731338500977,0.0,0.0,0.297695606946945,0.0,0.0,0.0,248.616714477539,27.0,10.1155023574829,16.1888523101807,16.006893157959,148.0,0.0,9.27935314178467,58.1574096679688,0.0,0.251225650310516,663.912048339844,8.01687812805176,2434.080078125,-0.379133671522141,425.668426513672,0.0,11.3604698181152,5.83583927154541,1136.71520996094,5.12828254699707,3.40282011032104,19.450798034668,0.0,5.75488758087158,11.9884271621704,19.9827632904053,2.35314273834229,0.795646727085114,0.556705296039581,0.0,12.5750589370728,1.49605989456177,3.0,1.4930340051651,0.0,437.33056640625,12.5191698074341,54.0,0.878778457641602,29.0,10.6857433319092,2.67000007629395,0.0,10.9940843582153,0.0,0.0,0.111287288367748,3.06601619720459,7.0704460144043,7.0,0.748774349689484,0.0,0.0,0.25,5.40114450454712,0.928317785263062,7.0,0.0,1.42416501045227,4.1686577796936,4.66380786895752,0.400000005960464,0.0,0.294627815485001,0.0,2.86160159111023,6.38911533355713,0.0,2.43803572654724,0.0,2.0,0.0,105.669998168945,0.117851130664349,0.0,2.0,1.0,1588.0,0.669432938098907,0.260110020637512,0.0799999982118607,0.0,0.666666686534882,0.0,3.0,0.142258897423744,0.0,0.0,8.0,0.182282716035843,0.333333343267441,0.0,29.0,0.24728998541832,0.0,0.0,0.728807032108307,0.0,0.0,0.0,1.0,0.0,0.0,1.94622385501862,1.03347551822662,0.0333026312291622,32.7812728881836,0.0,32.8194770812988,0.0,0.0,0.0,0.100057549774647,48.8626899719238,106.87,7.56715869903564,0.0,0.0,29.0,62.8465538024902,9.09138202667236,0.0,0.0,60.2984199523926,1818.70434570312,0.0,0.0,0.0,11.4861421585083,0.0,0.0,2156.92553710938,1.63951623439789,267.274932861328,0.0,2943.72680664062,0.106216385960579,0.141917109489441,1559.69299316406,1.0,0.0,1.0,4.0,3462.85815429688,0.414033830165863,60.0371589660645,0.0,3465.81958007812,0.0,0.0633462816476822,0.0,1.05591678619385,0.0,1.0,-0.484693378210068,0.0,0.0,0.0,-0.128749445080757,141.943099975586,2.0,0.0,0.249525681138039,0.0,1.09913980960846,0.0,4.0,62.5941276550293,-0.158426403999329,2.92363142967224,0.0,0.0,6.5189266204834,0.0,0.0,5.24915361404419,1.0,1.0,-1.01660001277924,3.0,0.0,0.0,454.0,0.0,148.0,9.0,4.0,354.20899105072,3.0,3.17508316040039,2.25119256973267,3.21128344535828,158.393493652344,3.64859914779663,0.0,-422.977783203125,0.0,0.0,0.0,5.0,-40.5863609313965,0.0,0.0,0.0,92.4687,3.55328369140625,0.0,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,5.0,0.0,30.1527004241943,0.0,0.630503296852112,6.0,0.0,0.201536357402802,0.0,0.0,9.0,0.0,4.83950617283951,0.0,3.55555555555556,13.2812767028809,0.0,9.0,0.283186286687851,1.65096366405487,0.0,0.0,2.38110160827637,0.0,2.0,0.285243034362793,0.0,0.0,0.0,0.375,-0.136301383376122,7.20175361633301,0.0,0.399003863334656,0.0,-0.0319415740668774,0.0,0.0,9.0,0.0,2.4902,40.4470252990723,0.0,4.83950614929199,0.0,-19.3273277282715,0.0,0.0,0.0,3.55555558204651,-4.52926635742188,0.0,0.0,2.0,0.0,5.0,0.477585881948471,0.0,0.0,0.0,0.190624639391899,0.0,3.0,0.0,101.351440429688,9.0,7.84538078308105,5.75527381896973,16.0168704986572,34.0,0.0,3.05344557762146,20.5987224578857,0.0,0.0,48.4300765991211,1.71437311172485,289.029998779297,-0.265907466411591,269.149871826172,0.0,3.10498690605164,1.0364955663681,128.611373901367,3.63411474227905,0.583597242832184,8.24563312530518,0.0,4.16992521286011,11.9989995956421,7.27602100372314,0.218873172998428,0.785702764987946,0.575621008872986,0.0,4.21874380111694,1.45221078395844,0.0,0.0,0.0,376.561370849609,3.20102000236511,20.0,0.0,8.0,2.12665247917175,1.78999996185303,0.0,5.11983489990234,0.0,0.0,0.208365708589554,0.5,1.37965285778046,2.0,1.0,0.0,0.0,0.0,0.537457466125488,0.200000002980232,0.0,0.0,0.16666667163372,0.0,2.80396580696106,0.400000005960464,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,96.0,0.0,0.0,2.0699999332428,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.714756965637207,0.0,0.0,0.0,0.0,0.0,0.0,0.341541588306427,0.249000996351242,0.0218971818685532,10.9089260101318,0.668387711048126,9.27311706542969,0.0,0.0,3.0,0.0875485837459564,10.7710237503052,45.82,1.08925569057465,0.0,0.0,8.0,10.660737991333,1.20710682868958,0.0,0.0,8.494553565979,325.473388671875,0.0,0.0,0.0,0.804737865924835,0.0,0.0,321.606689453125,0.12855489552021,161.738357543945,0.0,337.726470947266,0.0,0.265893131494522,179.937210083008,1.0,0.0,0.0,1.0,301.876861572266,0.0152145158499479,20.2735958099365,0.0,191.92448425293,0.0,0.0,0.0,0.0521444082260132,0.0,0.0,-0.00174343504477292,0.0,0.0,0.0,-0.00744068343192339,23.4612293243408,2.0,0.0,-0.0075646466575563,0.0,0.5,0.0,2.0,11.5742015838623,-0.00805394724011421,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,1.0,-0.499000012874603,0.0,0.0,0.0,63.0,1.0,34.0,4.0,2.0,118.070997238159,2.0,0.27824130654335,10.8284378051758,0.297906488180161,107.411514282227,0.158441662788391,0.0,-51.3258361816406,0.0,0.0,0.0,2.0,-12.0279626846313,0.0,0.0,0.0,37.827,1.45141518115997,0.0,0.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,5.0,6.0,0.0,61.1803016662598,0.0,0.207772135734558,0.0,0.0,0.311997026205063,0.0,0.0,11.0769230769231,0.0,4.02216066481994,0.0,1.77514792899408,7.29562091827393,0.0,23.0,0.244350865483284,0.0,0.0,0.0,0.0,0.0,0.0,0.709831357002258,0.0,0.0,0.0,0.0769230769230769,-0.690738379955292,7.19719362258911,0.0,0.379630118608475,0.0,-0.0966092273592949,5.0,0.0,11.0769233703613,0.0370370373129845,4.9622,131.486068725586,0.0,4.02216053009033,0.211374327540398,-127.949371337891,0.0,0.0,0.0,1.77514791488647,-17.8954734802246,0.0,0.0,0.0,0.0,7.0,0.315469592809677,14.4672632217407,0.0,0.0,0.172318279743195,0.0,1.0,0.0,53.7495727539062,13.0,11.2708101272583,10.0777149200439,34.9729766845703,64.0,0.0,4.947105884552,26.0223789215088,0.0,0.0336143039166927,52.3038177490234,3.99298191070557,100.059997558594,-0.344554662704468,124.885704040527,0.0,4.26272106170654,3.61572241783142,121.52653503418,5.45521450042725,2.03931617736816,9.90431880950928,0.0,4.70043992996216,11.9985513687134,10.1712083816528,1.01965808868408,0.70567911863327,0.527637362480164,0.0,6.00210618972778,1.22273707389832,0.0,0.462954044342041,0.0,415.9228515625,5.36768674850464,16.0,0.136512726545334,13.0,5.13947534561157,1.57000005245209,0.0,4.74391841888428,0.0,0.0,0.135009005665779,1.09833323955536,3.43868207931519,1.0,0.966385722160339,0.0,0.0,0.0,1.98532402515411,0.0,1.0,0.0,0.601579308509827,1.01792728900909,0.0,0.333333343267441,0.0,0.0,0.0,0.34362655878067,1.78549027442932,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,220.0,0.0,0.0,3.94099998474121,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.0,0.015625,0.0,0.0,13.0,0.0949643030762672,0.0,6.0,0.290168613195419,0.0,0.0,0.0,0.0,0.0,0.0,0.282363682985306,7.5531530380249,0.0230124220252037,52.3382377624512,0.632631838321686,23.4228706359863,0.0,0.0,1.0,0.028868492692709,39.1815567016602,9.23,3.48826050758362,0.0,0.0,13.0,79.8965454101562,5.19171476364136,0.0,0.0,66.7092361450195,1081.01147460938,6.0,0.0,0.0,7.23896408081055,0.0,0.0,1252.58203125,0.759714424610138,-180.618698120117,0.0,1754.67395019531,0.0,0.354042232036591,418.813507080078,1.0,0.0,0.0,0.0,1777.88549804688,0.379292339086533,51.4839744567871,0.0,1010.91735839844,0.0,0.0,0.0,0.315867394208908,0.0,0.0,-0.0824853256344795,0.0,0.0,0.0,-0.122935317456722,21.515172958374,6.0,0.0,-0.00238782679662108,0.0,0.0,6.0,0.0,12.1046905517578,0.0232048593461514,0.0,0.0,0.0,9.12546539306641,6.0,2.0,0.0,0.0,0.0,2.74830007553101,0.0,0.0,0.0,117.0,0.0,64.0,5.0,1.0,277.340992927551,0.0,2.32791471481323,5.12202215194702,3.11297369003296,305.50439453125,3.9619312286377,0.0,-297.286956787109,0.0,0.0,0.0,0.0,-41.5796585083008,0.0,0.0,0.0,58.044,2.24550294876099,0.0,0.0
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.0,10.0,0.0,101.070198059082,0.0,1.33530139923096,3.0,0.0,0.311187505722046,0.0,0.0,20.0,0.0,10.6875,0.0,9.5625,38.324104309082,0.0,24.0,0.194107741117477,3.18856120109558,0.0,0.0,5.5027928352356,0.0,0.0,0.585301399230957,0.0,0.0,0.0,0.631578947368421,-1.11145639419556,13.8131542205811,0.0,0.465655654668808,0.0,-0.0891425535082817,6.0,0.0,20.0,0.0,5.6195,304.990295410156,0.0,10.6875,0.0,-579.160400390625,0.0,0.0,0.0,9.5625,-46.4506187438965,0.0,0.0,6.0,0.0,5.0,0.37373360991478,89.5310897827148,0.0,0.0,0.454091250896454,0.0,12.0,0.0,216.092178344727,20.0,10.6298980712891,20.0626068115234,78.9233703613281,86.0,0.0,11.9793787002563,50.9798965454102,0.0,0.124028250575066,410.347595214844,9.83447360992432,776.109985351562,-0.282610952854156,299.354522705078,0.0,21.6229629516602,8.80783653259277,568.458374023438,4.27224493026733,2.1695032119751,29.9544925689697,0.0,5.32192802429199,11.9988422393799,15.5960121154785,1.75757551193237,0.750188767910004,0.478748917579651,0.0,9.36352062225342,1.31813824176788,3.0,1.14420306682587,0.0,632.329345703125,7.96694564819336,35.0,0.567844867706299,19.0,5.81284093856812,1.24000000953674,0.0,8.17937183380127,0.0,6.0,0.239105775952339,1.79280209541321,2.77195644378662,4.0,0.875971734523773,0.0,0.0,0.176776692271233,2.52378296852112,0.0,4.0,0.0,0.0,1.60339784622192,0.0,0.5,0.0,0.0,0.0,0.732962906360626,0.0,0.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,910.0,1.5,0.0,5.55000019073486,0.0,1.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.414698600769043,0.0,0.0,0.0,0.0,0.0,0.0,0.787490725517273,26.5482559204102,0.0414962396025658,288.296844482422,7.93828630447388,63.6533355712891,0.0,2.0,12.0,0.0966688245534897,85.2536849975586,54.57,2.914057970047,0.0,0.0,19.0,203.039840698242,2.76260256767273,0.0,0.0,100.779823303223,1392.84375,0.0,0.0,0.0,3.4160749912262,0.0,0.0,1414.1875,1.88350570201874,-123.151397705078,0.0,1564.35595703125,0.0186432246118784,0.148298472166061,1370.77465820312,1.0,0.0,0.0,0.0,1445.25231933594,0.0,94.3029708862305,0.0,1380.51721191406,0.0,0.0,0.0,0.775110244750977,0.0,0.0,-0.584031879901886,0.0,0.0,0.0,0.415919959545135,112.581420898438,0.0,0.0,-0.225339785218239,0.0,0.0,0.0,3.0,51.8205680847168,-0.120746485888958,1.5,0.0,1.0,0.5,0.0,20.0,0.0,0.0,0.0,5.15250015258789,0.0,0.0,0.0,287.0,0.0,86.0,9.0,0.0,682.492992401123,1.0,4.32536792755127,0.806664049625397,2.17406964302063,422.505920410156,2.11522603034973,0.0,-802.316345214844,0.0,0.0,0.0,6.0,-64.3484802246094,0.0,0.0,0.0,104.9895,4.29848098754883,0.0,0.0
-InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.0,7.0,3.0,41.6189994812012,0.0,0.899166882038116,0.0,0.0,0.215055823326111,0.0,0.0,8.1,0.0,4.0,1.0,2.6508875739645,15.6252765655518,0.0,8.0,0.249535113573074,0.200000002980232,0.0,0.0,1.70914804935455,0.0,0.0,0.307574391365051,0.0,0.0,0.0,0.2,-0.362215399742126,7.5625467300415,0.0,0.462881475687027,0.117851130664349,-0.0673612132668495,0.0,0.0,8.10000038146973,0.201184466481209,1.3647,39.6644325256348,0.0,4.0,0.142258897423744,-46.7108726501465,0.0,0.0,0.0,2.65088748931885,-8.68682384490967,1.0,0.0,2.0,0.0,4.0,0.372832238674164,67.922119140625,0.0,0.0,0.163906037807465,0.0,2.0,2.0,89.2944030761719,10.0,10.0264415740967,6.55832958221436,31.9720706939697,44.0,0.0,4.16476058959961,23.1367225646973,0.0,0.189140990376472,105.157669067383,3.29282760620117,351.049987792969,-0.37316232919693,248.655853271484,0.0,7.24816370010376,2.46558475494385,292.829895019531,4.01960706710815,1.81204295158386,20.1837768554688,0.0,4.32192802429199,11.9964008331299,7.39734125137329,0.849077880382538,0.640210807323456,0.534387230873108,0.0,4.8256983757019,1.37010085582733,2.0,0.241588354110718,0.0,291.186279296875,3.92647814750671,21.0,0.107628911733627,10.0,2.76934242248535,1.46000003814697,0.0,5.03701019287109,0.0,0.0,0.185866251587868,0.492799282073975,2.0799458026886,4.0,0.810859024524689,0.0,0.0,0.0,1.27880835533142,0.0,5.0,1.65096366405487,0.0,0.587764322757721,0.577350258827209,0.428571432828903,0.0,0.0,0.0,0.343443363904953,1.15470051765442,0.0,0.0,0.0,2.0,0.0,85.75,0.0,0.0,2.0,1.0,132.0,0.0,0.0,1.39199995994568,0.0,0.75,0.0,0.0,0.144337564706802,0.0,0.0,4.0,0.216506347060204,0.0,0.0,10.0,0.104443646967411,0.0,5.0,0.692425608634949,0.0,0.0,1.0,0.0,0.0,0.0,0.815435945987701,0.109032042324543,0.0562052540481091,17.9821853637695,3.86503767967224,14.6963911056519,0.0,0.0,2.0,0.11889735609293,19.4749088287354,85.75,0.777317047119141,0.0,0.0,10.0,13.02907371521,1.12671315670013,0.0,0.0,8.66661834716797,588.935607910156,0.0,0.0,0.0,0.93434089422226,0.0,0.0,638.714233398438,0.380900830030441,138.203308105469,0.0,774.402770996094,0.0,0.296838998794556,422.904479980469,1.0,0.0,1.0,0.0,452.337249755859,0.0,44.3737525939941,0.0,295.539489746094,0.0,0.0,0.0,0.235454559326172,0.0,0.0,-0.169594138860703,0.0,0.0,0.0,0.023172764107585,29.1120910644531,0.0,0.0,0.104608587920666,0.0,0.0,0.0,1.0,14.1835317611694,-0.140871405601501,0.0,0.0,0.0,0.5,0.0,4.0,0.0,0.0,1.0,0.330199986696243,0.0,0.0,0.0,106.0,0.0,44.0,6.0,1.0,150.14199924469,0.0,0.6739701628685,11.7336492538452,0.957695484161377,110.452537536621,0.576429069042206,0.0,-130.074584960938,0.0,0.0,0.0,1.0,-24.189977645874,0.0,0.0,0.0,41.5945,1.62636971473694,0.0,0.0
-InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,0.0,10.0,1.0,82.4268035888672,0.0,1.45172691345215,0.0,0.0,0.184962049126625,0.0,0.0,14.5833333333333,0.0,4.74687705456936,0.0,1.92627824019025,31.5677967071533,0.0,44.0,0.273876160383224,10.5026302337646,0.0,0.0,19.4902648925781,0.0,9.0,0.215203508734703,0.0,6.72457647323608,0.0,0.0,-0.274557024240494,12.4572820663452,0.0,0.525724649429321,0.0833333358168602,-0.0503737442195415,0.0,0.0,14.5833330154419,0.428855359554291,3.8792,60.1029663085938,0.0,4.74687719345093,0.974374115467072,-76.6794815063477,0.0,0.0,0.0,1.92627823352814,-14.0685977935791,0.0,0.0,2.0,2.0,2.0,0.509810149669647,90.5478515625,0.0,0.0,0.223419904708862,0.0,0.0,0.0,219.181365966797,21.0,12.4560422897339,13.3990678787231,16.0060291290283,126.0,0.0,8.85871887207031,53.7142028808594,0.0,0.171338453888893,279.632019042969,8.57398891448975,2284.02001953125,-0.392563283443451,414.744232177734,0.0,8.63637638092041,7.78690433502197,529.131469726562,5.22660779953003,6.41274881362915,16.3421154022217,0.0,5.39231729507446,11.9884271621704,14.8280630111694,5.09541463851929,0.857107758522034,0.531796932220459,0.0,9.9491605758667,1.56733179092407,4.0,3.68565773963928,0.0,437.925750732422,10.0593738555908,49.0,2.63753008842468,24.0,9.40202808380127,3.32999992370605,0.0,8.70143127441406,0.0,0.0,0.164839565753937,2.39445400238037,7.73521757125854,2.0,0.828661561012268,0.0,0.0,0.235702261328697,6.53445720672607,0.16666667163372,2.0,0.0,1.08504247665405,4.87597322463989,4.76332139968872,0.5,0.0,0.23848395049572,0.0,3.67226314544678,3.49827003479004,0.0,1.78885436058044,0.0,1.0,0.0,37.2999992370605,0.0,0.0,1.0,1.0,802.0,0.0,0.0,3.03500008583069,0.0,1.0,0.0,0.0,0.0721687823534012,0.0,0.0,2.0,0.327493518590927,0.25,0.0,24.0,0.701946496963501,0.0,0.0,0.784796476364136,0.0,0.0,0.0,0.0,0.0,0.0,1.00124490261078,0.0306250005960464,0.0309232398867607,22.5489387512207,3.16159248352051,24.6641845703125,0.0,0.0,0.0,0.116536408662796,40.328369140625,37.3,6.45369958877563,0.0,0.0,24.0,45.9925537109375,10.4766407012939,0.0,0.0,35.328369140625,1894.33947753906,0.0,0.0,2.0,14.9557294845581,0.0,0.0,2376.10424804688,1.92971622943878,301.014862060547,0.0,3779.72119140625,0.20412415266037,0.307637065649033,674.227600097656,1.0,0.0,1.0,2.0,3986.35327148438,0.758997678756714,42.9633102416992,0.0,3019.96655273438,0.0,0.154462784528732,0.0,0.201166540384293,0.0,0.0,-0.0481378734111786,0.0,0.0,0.0,-0.05238301679492,77.5894546508789,2.0,0.0,0.00141182879451662,0.0,0.100000001490116,0.0,9.0,36.0262413024902,0.0124663915485144,0.0,0.0,0.0,5.02609777450562,0.0,0.0,5.28213405609131,1.0,1.0,0.174999997019768,3.0,0.0,0.0,349.0,0.0,126.0,9.0,2.0,260.206993103027,1.0,4.98863506317139,9.79497051239014,8.20141792297363,113.729370117188,11.168438911438,0.0,-145.096145629883,0.0,0.0,0.0,8.0,-26.6211929321289,0.0,0.0,0.0,82.7168,2.30412435531616,0.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,5.0,2.0,42.3373985290527,0.0,0.0972991585731506,0.0,0.0,0.324738591909409,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,1.70414201183432,9.61207008361816,0.0,10.0,0.245858877897263,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.26639387011528,0.0,0.0,0.0,0.0,-0.213674604892731,6.89271402359009,0.0,0.481038510799408,0.0,-0.042376447468996,0.0,0.0,7.11111116409302,0.0680413842201233,1.1594,29.6587619781494,0.0,2.72222232818604,0.20412415266037,-23.7893009185791,0.0,0.0,0.0,1.70414197444916,-4.71794986724854,0.0,0.0,1.0,0.0,8.0,0.143591016530991,40.1731147766113,0.0,0.0,0.0511917434632778,0.0,0.0,0.0,81.6754837036133,9.0,8.23973178863525,5.38675117492676,14.0092802047729,42.0,0.0,2.81538414955139,21.1879291534424,0.0,0.120398513972759,65.5119323730469,2.11602544784546,289.019989013672,-0.336456805467606,244.780792236328,0.0,5.97910308837891,1.30329406261444,196.338745117188,5.62202215194702,0.658956468105316,17.9193248748779,0.0,4.16992521286011,11.9935121536255,6.85337114334106,0.423842519521713,0.531940639019012,0.536178410053253,0.0,4.19837713241577,1.16080796718597,0.0,0.117556966841221,0.0,293.494750976562,3.87279200553894,19.0,0.0138888889923692,9.0,2.86036610603333,2.00999999046326,0.0,4.55708456039429,0.0,0.0,0.154730126261711,0.760079681873322,1.81676292419434,2.0,0.87960147857666,0.0,0.0,0.0,1.33160018920898,0.0,2.0,0.0,0.16666667163372,0.504473328590393,1.14471423625946,0.400000005960464,0.0,0.0,0.0,0.0680413842201233,1.5,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,84.0,0.0,0.0,0.0130000002682209,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,2.0,0.0240562614053488,0.0,0.0,9.0,0.0518340393900871,2.0,6.0,0.733606100082397,0.0,0.0,0.0,0.0,0.0,0.0,0.588425695896149,0.295500963926315,0.0537040792405605,9.7199764251709,3.17649531364441,9.33237075805664,0.0,0.0,0.0,0.014116233214736,12.664740562439,52.04,1.47827804088593,0.0,0.0,9.0,10.8309259414673,1.55802857875824,0.0,0.0,4.69235849380493,464.611755371094,6.0,0.0,0.0,2.07593297958374,0.0,0.0,502.644897460938,0.323895931243896,155.893707275391,0.0,632.385803222656,0.0,0.377007991075516,267.635101318359,1.0,0.0,0.0,0.0,483.969482421875,0.0481125228106976,32.0589828491211,0.0,168.950820922852,0.0,0.0,0.25,0.0318416431546211,0.0,0.0,-0.00993948988616467,0.0,0.0,0.0,0.000478020549053326,18.746639251709,5.0,0.0,-0.0151079334318638,0.0,0.0,3.0,0.0,10.8614482879639,0.0118729267269373,0.0,0.0,0.0,1.65096366405487,6.0,0.0,0.0,1.0,0.0,-0.543600022792816,0.0,0.0,0.0,67.0,0.0,42.0,4.0,1.0,112.090997695923,0.0,0.526780605316162,7.97252988815308,0.428561210632324,88.887077331543,0.475100815296173,0.0,-71.2963485717773,0.0,0.0,0.0,0.0,-14.1396589279175,0.0,3.0,0.0,40.0038,2.23833036422729,0.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,3.0,0.0,22.0869998931885,0.0,0.60224449634552,0.0,0.0,0.294400840997696,0.0,0.0,4.16666666666667,0.0,2.22222222222222,0.0,1.33333333333333,12.5776557922363,0.0,3.0,0.153316795825958,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.182889580726624,0.0,0.0,0.0,0.0,-0.13752119243145,3.58813309669495,0.0,0.687700510025024,0.0,-0.0687605962157249,0.0,0.0,4.16666650772095,0.125,0.0332,11.3952379226685,0.0,2.22222232818604,0.0,-8.56848526000977,0.0,0.0,0.0,1.33333337306976,-4.28424263000488,1.0,0.0,4.0,0.0,0.0,0.314686894416809,45.6516189575195,0.0,0.0,0.0921870470046997,0.0,0.0,0.0,50.9114151000977,6.0,5.4162769317627,3.6449236869812,15.9977836608887,24.0,0.0,2.15470051765442,13.978343963623,0.0,0.182889580726624,38.2821044921875,1.22474491596222,166.020004272461,-0.39736932516098,203.961395263672,0.0,3.02115654945374,0.744016945362091,153.365829467773,5.14009809494019,0.439826399087906,12.1033611297607,0.0,3.58496260643005,11.9969358444214,4.24264049530029,0.25,0.394083887338638,0.668623089790344,0.0,3.0,1.67101049423218,0.0,0.0,0.0,203.961395263672,2.12132024765015,14.0,0.0,6.0,1.5,1.67999994754791,0.0,1.9295392036438,0.0,0.0,0.0938867479562759,0.0,1.06066012382507,2.0,0.817110419273376,0.0,0.0,0.0,0.75,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.4599990844727,0.0,0.0,0.0,0.0,27.0,0.333333343267441,0.0,-0.379999995231628,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0416666679084301,0.0,0.0,6.0,0.0,0.0,0.0,0.817110419273376,0.0,0.0,0.0,0.0,0.0,0.0,0.614414393901825,0.0685392394661903,0.0484885014593601,7.54893827438354,0.283450722694397,7.32836771011353,0.0,0.0,0.0,0.167843416333199,7.32836771011353,18.46,0.0,0.0,0.0,6.0,3.77446913719177,0.0,0.0,0.0,0.0,169.214233398438,0.0,0.0,0.0,0.0,0.0,0.0,169.141845703125,0.0,158.309768676758,0.0,169.141845703125,0.0,0.5,187.692901611328,1.0,0.0,0.0,0.0,84.6071166992188,0.0,29.2668991088867,0.0,0.0,0.0,0.0,0.0,0.363465756177902,0.0,0.0,-0.181732878088951,0.0,0.0,0.0,-0.181732878088951,8.65217113494873,0.0,0.0,0.181732878088951,0.0,0.0,0.0,0.0,3.83650279045105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.261799991130829,0.0,0.0,0.0,36.0,0.0,24.0,2.0,0.0,80.0419979095459,0.0,0.0,11.4912214279175,0.0,45.6516189575195,0.0,0.0,-34.327075958252,0.0,0.0,0.0,4.0,-17.163537979126,0.0,0.0,0.0,21.638,1.05634951591492,0.0,0.0
-InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,0.0,11.0,1.0,72.8276977539062,1.0,0.721975803375244,2.0,0.0,0.111465081572533,0.0,0.0,13.4320987654321,0.0,6.25,1.0,4.0,15.6414842605591,0.0,22.0,0.379977911710739,9.90748405456543,0.0,0.0,14.960919380188,0.0,0.0,0.385465443134308,0.0,0.0,0.0,0.111111111111111,-0.443079560995102,14.8663663864136,0.0,0.510279357433319,0.0,-0.0585377141833305,1.0,0.0,13.4320983886719,0.16666667163372,4.1006,90.4748458862305,0.0,6.25,0.23848395049572,-103.99779510498,0.0,1.0,0.0,4.0,-13.7397289276123,0.0,0.0,1.0,0.0,15.0,0.34959414601326,124.62752532959,0.0,0.0,0.137534394860268,0.0,2.0,0.0,144.240997314453,17.0,9.64632797241211,9.39119338989258,18.998405456543,84.0,0.0,5.2525372505188,35.1005172729492,0.0,0.257242530584335,165.800170898438,3.71278405189514,628.030029296875,-0.348239928483963,297.726501464844,0.0,10.4307870864868,2.33576250076294,342.226623535156,4.0443320274353,1.55758905410767,21.5300903320312,0.0,5.08746290206909,11.8500003814697,12.2507123947144,1.02642393112183,0.879303455352783,0.556467473506927,0.0,8.14786720275879,1.41634094715118,0.0,0.497108727693558,0.0,359.847290039062,7.43030643463135,29.0,0.293966561555862,18.0,5.42332935333252,2.67000007629395,0.0,12.4873104095459,0.0,0.0,0.190622225403786,1.23438096046448,4.31927299499512,2.0,0.742757439613342,0.0,0.0,0.0,3.48821902275085,0.0,2.0,0.0,0.0833333358168602,2.15834188461304,1.29867160320282,0.454545468091965,0.0,0.0,0.0,1.5127124786377,1.19921183586121,0.0,0.0,0.0,1.0,0.0,32.5900001525879,0.0,0.0,1.0,1.0,578.0,0.0,0.0,1.80499994754791,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,2.0,0.0555555559694767,0.0,0.0,18.0,0.0506993904709816,0.0,12.0,0.614534556865692,0.0,0.0,0.0,0.0,0.0,0.0,0.706386804580688,3.26488757133484,0.0444400645792484,19.6365013122559,5.39348411560059,19.2462482452393,0.0,0.0,2.0,0.0485643744468689,26.5476837158203,32.59,1.99328589439392,0.0,0.0,18.0,23.8280334472656,2.82330298423767,0.0,0.0,19.4121551513672,958.198059082031,12.0,0.0,0.0,3.48612022399902,0.0,0.0,1084.14855957031,0.404196351766586,110.978210449219,0.0,1422.65295410156,0.0,0.302912414073944,556.887512207031,1.0,0.0,1.0,1.0,1320.46655273438,0.0277777779847383,49.8901405334473,0.0,1015.91485595703,0.0,0.0,0.0,0.194471120834351,0.0,0.0,-0.0950567200779915,0.0,0.0,0.0,0.00272941775619984,60.7102241516113,10.0,0.0,-0.00164225057233125,0.0,0.0,4.0,0.0,30.9043884277344,-0.00254982989281416,0.0,0.0,0.0,2.66940569877625,12.0,4.0,0.0,2.0,0.0,1.80690002441406,0.0,0.0,0.0,294.0,0.0,84.0,10.0,1.0,217.157994270325,0.0,0.63097357749939,10.1707630157471,0.765062570571899,186.748306274414,0.775111854076385,0.0,-214.660888671875,0.0,0.0,0.0,0.0,-28.3600482940674,0.0,8.0,0.0,67.2338,1.65708076953888,0.0,0.0
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,6.0,0.0,44.6372985839844,0.0,0.337255388498306,0.0,0.0,0.252582848072052,0.0,0.0,8.1,0.0,4.0,1.0,2.28571428571429,10.3636560440063,0.0,11.0,0.273722231388092,6.08364343643188,0.0,0.0,3.04182171821594,0.0,0.0,0.338604807853699,0.0,0.0,0.0,0.2,-0.179927855730057,6.86582660675049,0.0,0.528448641300201,0.0,-0.0300070662051439,0.0,0.0,8.10000038146973,0.102062076330185,1.8042,36.4852752685547,0.0,4.0,0.0589255653321743,-19.3875484466553,0.0,0.0,0.0,2.28571438789368,-3.23331522941589,0.0,0.0,0.0,0.0,9.0,0.31945264339447,0.0,0.0,0.0,0.0992481783032417,0.0,2.0,0.0,71.2665176391602,10.0,8.39863109588623,5.6894268989563,15.9949178695679,44.0,0.0,2.9640781879425,20.656343460083,0.0,0.0,37.8696098327637,1.94080567359924,234.029998779297,-0.20147505402565,217.106735229492,0.0,3.66480255126953,1.25233697891235,115.366195678711,3.33191919326782,0.690872430801392,11.164475440979,0.0,4.32192802429199,11.8500003814697,7.39734125137329,0.393913358449936,0.861083626747131,0.589468955993652,0.0,4.8425350189209,1.43737018108368,0.0,0.116314873099327,0.0,328.255676269531,3.78362226486206,18.0,0.050590954720974,10.0,3.09851837158203,1.89999997615814,0.0,4.7943811416626,0.0,0.0,0.119887880980968,0.402368932962418,2.03653573989868,3.0,1.0,0.0,0.0,0.0,1.41711032390594,0.0,3.0,0.0,0.117851130664349,0.569035589694977,1.34123075008392,0.5,1.0,0.0,0.0,0.319035589694977,0.5,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,121.0,0.0,0.0,0.620999991893768,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0320750139653683,0.0,0.0,10.0,0.0143443830311298,0.0,6.0,0.661395192146301,0.0,0.0,0.0,0.0,0.0,0.0,0.351452231407166,0.893213987350464,0.0340115241706371,11.4944448471069,1.89099407196045,11.2458248138428,0.0,0.0,2.0,0.049120869487524,13.218207359314,32.67,1.08925569057465,0.0,0.0,10.0,12.3289251327515,1.33925569057465,0.0,0.0,8.16273975372314,439.830200195312,6.0,0.0,0.0,1.37377345561981,0.0,0.0,473.59814453125,0.174535602331161,105.957778930664,0.0,565.819396972656,0.0,0.254208505153656,174.428527832031,1.0,0.0,0.0,0.0,463.092803955078,0.0333333350718021,21.0144653320312,0.0,245.802047729492,0.0,0.0,0.0,0.0515683069825172,0.0,1.0,-0.0287696048617363,0.0,0.0,0.0,0.0263822972774506,20.186056137085,6.0,0.0,-0.0200254693627357,0.0,0.0,1.0,0.0,10.5161638259888,-0.00309283542446792,0.0,0.0,0.0,0.0,6.0,4.0,0.0,0.0,0.0,0.945100009441376,0.0,0.0,0.0,90.0,0.0,44.0,5.0,1.0,128.089997291565,1.0,0.350230097770691,0.801115274429321,0.326507300138474,111.148948669434,0.262808501720428,0.0,-59.0623397827148,0.0,0.0,0.0,0.0,-9.84998989105225,0.0,5.0,0.0,40.64,1.73418998718262,0.0,0.0
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.0,10.0,1.0,32.3368988037109,0.0,0.818957149982452,0.0,0.0,0.193634435534477,0.0,0.0,13.4320987654321,0.0,5.76,2.0,3.48444444444444,13.9892416000366,0.0,20.0,0.300253540277481,2.10257887840271,0.16666667163372,0.0,5.89347696304321,0.0,0.0,0.522581934928894,0.0,0.0,0.0,0.166666666666667,-0.857251584529877,11.2657842636108,0.0,0.381498217582703,0.214076176285744,-0.0935975611209869,0.0,0.0,13.4320983886719,0.411866188049316,0.8105,110.269058227539,0.0,5.76000022888184,0.523541152477264,-180.887100219727,0.0,3.0,0.0,3.48444437980652,-19.7498512268066,2.0,0.0,1.0,0.0,16.0,0.385034829378128,132.474212646484,0.0,0.0,0.34438556432724,0.0,3.0,0.0,100.739128112793,17.0,8.25598335266113,8.30821895599365,15.9989347457886,86.0,0.0,4.42289352416992,26.490758895874,0.0,0.28839099407196,165.254043579102,3.04593586921692,304.089996337891,-0.346941888332367,219.304992675781,0.0,11.803337097168,1.85359787940979,359.751373291016,3.3716356754303,1.13159239292145,25.6953868865967,0.0,5.08746290206909,11.8999996185303,12.4138488769531,0.524005591869354,0.615985691547394,0.57793003320694,0.0,8.05855083465576,1.34446310997009,0.0,0.238036543130875,0.0,326.882049560547,7.57446479797363,23.0,0.114852920174599,18.0,5.75431346893311,1.35000002384186,0.0,8.26538372039795,0.0,0.0,0.209901332855225,1.39516818523407,4.50595331192017,7.0,0.71160900592804,0.0,0.0,0.0,2.8917977809906,0.0,6.0,0.333333343267441,0.284517794847488,1.75651609897614,0.0,0.5,1.33748066425323,0.0,0.0,1.01843369007111,0.0,0.0,0.0,0.0,1.0,0.0,124.220001220703,0.0,1.0,1.0,1.0,580.0,0.0,0.0,0.880999982357025,0.0,1.0,0.0,0.0,0.069376029074192,0.0,0.0,5.0,0.0809129029512405,0.0,0.0,18.0,0.0591005310416222,0.0,5.0,0.477418094873428,0.0,0.0,0.0,0.0,0.0,0.0,0.783164143562317,1.64070475101471,0.0559378191828728,22.3122978210449,1.41923952102661,21.7924003601074,0.0,0.0,3.0,0.0726941972970963,31.5041694641113,124.22,2.72668361663818,0.0,0.0,18.0,26.0607109069824,3.53570580482483,0.0,0.0,20.3727874755859,708.919311523438,5.0,0.0,0.0,3.72042369842529,0.0,0.0,812.459045410156,0.340259999036789,-20.7462844848633,1.0,1088.00964355469,0.0,0.211434304714203,753.535217285156,1.0,0.0,1.0,2.0,810.793273925781,0.0216940492391586,68.6900177001953,0.0,655.753112792969,0.0,0.0,0.0,0.577361583709717,0.0,1.0,-0.307927548885345,0.0,0.0,0.0,-0.0456277653574944,52.6179351806641,3.0,0.0,0.116700418293476,0.0,0.946721136569977,2.0,0.0,26.5859718322754,0.053083460777998,0.907166600227356,0.0,0.0,1.55034387111664,5.0,2.0,0.0,0.0,1.0,-1.28090000152588,0.0,0.0,0.0,280.0,1.0,86.0,9.0,0.0,232.110995292664,3.0,0.511464953422546,7.44848299026489,0.549318671226501,240.051284790039,0.385653704404831,0.0,-393.783874511719,0.0,0.0,0.0,1.0,-42.99462890625,0.0,2.0,0.0,52.2612,2.18144369125366,0.0,0.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,4.0,0.0,50.7221984863281,0.0,1.35672724246979,0.0,0.0,0.418650835752487,0.0,0.0,6.50887573964497,0.0,1.83673469387755,0.0,0.587695133149679,25.3984832763672,0.0,18.0,0.0640329048037529,4.94815444946289,1.5,0.0,0.0,0.866025388240814,0.0,0.160219207406044,0.0,0.0,0.433012694120407,0.230769230769231,-0.123329132795334,8.34197425842285,0.0,0.510857462882996,0.0,-0.00660373084247112,0.0,0.0,6.50887584686279,0.70710676908493,0.622,25.4989261627197,0.0,1.83673465251923,2.00969266891479,-19.6278610229492,0.0,0.0,0.0,0.87791496515274,-1.05098533630371,3.0,0.0,6.0,0.0,5.0,0.377397239208221,6.71515417098999,0.0,0.0,0.121969997882843,0.0,3.0,0.0,133.651321411133,11.0,11.133002281189,8.15066719055176,31.9720726013184,68.0,0.0,6.84053421020508,28.3915157318115,0.0,0.0168326441198587,102.878433227539,7.56757068634033,515.049987792969,-0.252056479454041,335.019104003906,0.0,5.43107128143311,7.19453144073486,257.881805419922,6.42700004577637,5.42447853088379,13.6138782501221,0.0,4.45943164825439,11.8999996185303,7.47469139099121,2.27683997154236,0.756511092185974,0.51087474822998,0.0,5.31551504135132,1.39912950992584,0.0,0.804984450340271,0.0,392.221221923828,5.18884658813477,23.0,0.0,13.0,3.50498390197754,1.57000005245209,0.0,3.49287271499634,0.0,0.0,0.157511442899704,1.02923774719238,2.86602544784546,4.0,0.983167350292206,0.0,0.0,0.0962250456213951,1.41421353816986,0.0,4.0,0.0,0.644337594509125,0.5,0.0,0.5,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.9300003051758,0.670820415019989,0.0,0.0,0.0,139.0,0.0,0.899999976158142,0.759999990463257,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,1.13841998577118,0.0,0.0,13.0,3.33132171630859,0.0,0.0,0.839780807495117,0.0,0.0,0.0,0.0,0.0,0.0,0.64642333984375,0.579273223876953,0.0341254360973835,23.8581314086914,0.0,25.9042739868164,0.0,0.0,3.0,0.162638619542122,28.8933944702148,50.93,2.75547456741333,0.0,0.0,13.0,30.0129337310791,3.98138046264648,0.0,0.0,12.0,640.454650878906,0.0,0.0,0.0,4.25974035263062,0.0,0.0,812.268615722656,2.00590062141418,271.101837158203,0.0,825.699401855469,0.146969377994537,0.326152205467224,307.082275390625,1.0,0.0,0.0,0.0,937.596557617188,1.16590058803558,16.2483463287354,0.0,512.161071777344,0.0,0.220454081892967,0.0,0.229506134986877,0.0,3.0,-0.193208903074265,0.0,0.0,0.0,0.241666406393051,46.5673980712891,0.0,0.0,-0.274789959192276,0.0,0.0,0.0,0.0,21.6754951477051,0.111579388380051,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,-0.761099994182587,0.0,0.0,0.0,86.0,0.0,68.0,3.0,0.0,177.128000259399,0.0,5.20491981506348,0.749266088008881,6.78556060791016,63.9172744750977,7.15731143951416,0.0,-49.2004776000977,0.0,0.0,0.0,3.0,-2.63446855545044,0.0,0.0,1.0,42.5706,3.49237489700317,0.0,0.0
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.0,10.0,2.0,26.1991996765137,0.0,0.065801776945591,2.0,0.0,0.0896313712000847,0.0,0.0,13.4320987654321,0.0,5.76,2.0,3.48444444444444,15.0844488143921,0.0,20.0,0.430069953203201,1.0,0.0,0.0,3.71151256561279,0.0,0.0,0.541943907737732,0.0,0.0,0.0,0.166666666666667,-0.809716582298279,18.2342166900635,0.0,0.452932268381119,0.235702261328697,-0.0751079097390175,0.0,0.0,13.4320983886719,0.287457466125488,2.8374,123.667984008789,0.0,5.76000022888184,0.464041620492935,-184.771926879883,0.0,3.0,0.0,3.48444437980652,-17.139123916626,2.0,0.0,1.0,0.0,16.0,0.0833497941493988,85.9633026123047,0.0,0.0,0.277969568967819,0.0,3.0,1.0,104.525352478027,17.0,10.5850076675415,9.34025859832764,31.9720726013184,86.0,0.0,5.20046615600586,29.2555503845215,0.0,0.179954037070274,156.170974731445,3.89977025985718,353.089996337891,-0.372283726930618,218.811508178711,0.0,9.1179027557373,2.48601484298706,326.925537109375,3.45917582511902,1.76368987560272,19.0872554779053,0.0,5.08746290206909,11.9962921142578,12.4138488769531,0.914164245128632,0.971990525722504,0.61749792098999,0.0,8.05855083465576,1.15377998352051,0.0,0.570729970932007,0.0,391.732574462891,7.64593553543091,24.0,0.303587049245834,18.0,5.50974941253662,1.35000002384186,0.0,16.5340576171875,0.0,0.0,0.157428368926048,1.44570577144623,4.50890254974365,6.0,0.820045948028564,0.0,0.0,0.0,2.92683410644531,0.0,6.0,1.65096366405487,0.25,2.2708842754364,0.267261236906052,0.5,0.504717230796814,0.0,0.0,1.42817711830139,1.34123075008392,0.0,0.0,0.0,1.0,0.0,145.570007324219,0.0,1.0,1.0,1.0,564.0,0.0,0.0,1.28699994087219,0.0,1.0,0.0,0.0,0.0952579379081726,0.0,0.0,4.0,0.0902296081185341,0.0,0.0,18.0,0.106034249067307,0.0,10.0,0.458056092262268,0.0,0.0,0.0,0.0,0.0,0.0,0.684380114078522,0.101251237094402,0.0399569198489189,27.6655807495117,1.2476292848587,24.6336917877197,0.0,0.0,3.0,0.00360869779251516,38.0750465393066,145.57,2.53411293029785,0.0,0.0,18.0,30.351749420166,3.46912670135498,0.0,0.0,31.4964447021484,957.189086914062,5.0,0.0,0.0,3.8432080745697,0.0,0.0,1110.88330078125,0.508303105831146,-40.0728569030762,1.0,1506.63659667969,0.0,0.233011990785599,713.723815917969,1.0,0.0,1.0,3.0,1155.16088867188,0.0410589650273323,54.965991973877,0.0,1085.38171386719,0.0,0.0,0.0,0.401251345872879,0.0,0.0,-0.198841705918312,0.0,0.0,0.0,-0.0529475137591362,48.2304306030273,3.0,0.0,0.153337508440018,0.0,0.512992799282074,2.0,0.0,28.2180824279785,-0.142097905278206,0.75394743680954,0.0,0.0,3.38654565811157,5.0,4.0,0.0,0.0,0.0,0.318199992179871,0.0,0.0,0.0,270.0,1.0,86.0,9.0,1.0,248.178997039795,2.0,0.790458083152771,5.55426263809204,1.01033639907837,258.884368896484,0.884591519832611,0.0,-386.798278808594,0.0,0.0,0.0,0.0,-35.878734588623,0.0,2.0,0.0,61.8308,1.63435792922974,0.0,0.0
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.0,12.0,1.0,84.3436965942383,0.0,0.0698003470897675,3.0,0.0,0.126646891236305,0.0,0.0,15.39,0.0,8.3232,0.0,5.12,18.6121044158936,0.0,24.0,0.402615159749985,15.8097629547119,0.0,0.0,12.5101585388184,0.0,0.0,0.37700891494751,0.0,0.0,0.0,0.25,-0.57148951292038,21.8156585693359,0.0,0.528586685657501,0.0,-0.0435385294258595,0.0,0.0,15.3900003433228,0.185395404696465,3.139,114.773658752441,0.0,8.32320022583008,0.203614637255669,-173.979827880859,0.0,1.0,0.0,5.11999988555908,-13.2545309066772,0.0,0.0,1.0,0.0,10.0,0.101082734763622,62.7233123779297,0.0,0.0,0.295127302408218,0.0,5.0,0.0,189.658569335938,19.0,9.11202049255371,10.4518070220947,15.9959239959717,90.0,0.0,6.0038890838623,40.865894317627,0.0,0.113679900765419,287.494232177734,3.99876475334167,883.030029296875,-0.307794183492661,343.737701416016,0.0,14.1008424758911,2.60123014450073,521.055297851562,4.8484673500061,1.63279724121094,25.5564041137695,0.0,5.24792766571045,11.8500003814697,13.5017890930176,0.984897911548615,0.827004849910736,0.609130918979645,0.0,9.2708568572998,1.23880040645599,0.0,0.393091142177582,0.0,489.030456542969,7.69137239456177,34.0,0.202849388122559,20.0,6.15531015396118,2.89000010490417,0.0,18.9829730987549,0.0,0.0,0.194654867053032,0.811611413955688,4.77952146530151,3.0,0.886320114135742,0.0,0.0,0.0,3.41786193847656,0.0,3.0,0.0,0.19245009124279,1.73710739612579,0.0,0.5,0.0,0.0,0.0,1.12476408481598,0.0,0.0,0.0,0.0,1.0,0.0,52.3199996948242,0.0,0.0,0.0,0.0,850.0,0.0,0.0,3.10800004005432,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0598527938127518,0.0,0.0,20.0,0.0484449155628681,1.0,12.0,0.62299108505249,0.0,0.0,0.0,0.0,0.0,0.0,0.944361984729767,2.58309173583984,0.046318493783474,20.9089260101318,1.46307039260864,21.1624603271484,0.0,0.0,5.0,0.00319955265149474,27.1031150817871,52.32,1.9326856136322,0.0,0.0,20.0,26.4911079406738,2.90577626228333,0.0,0.0,22.2656688690186,1051.7412109375,12.0,0.0,0.0,3.3189857006073,0.0,0.0,1156.28894042969,0.293393820524216,135.721603393555,0.0,1424.09289550781,0.0,0.202907934784889,836.376770019531,1.0,0.0,0.0,1.0,1304.24255371094,0.0360843911767006,49.5789527893066,0.0,973.392944335938,0.0,0.0,0.0,0.295175641775131,0.0,0.0,-0.192517504096031,0.0,0.0,0.0,0.101118817925453,79.4421768188477,12.0,0.0,-0.101462237536907,0.0,0.0,3.0,0.0,53.9656448364258,0.0606726258993149,0.5,0.0,0.0,2.19251728057861,12.0,6.0,0.0,2.0,2.0,1.60720002651215,0.0,0.0,0.0,380.0,0.0,90.0,11.0,0.0,238.180994033813,1.0,0.562836349010468,1.62378311157227,0.646886765956879,208.016082763672,0.592703223228455,0.0,-315.321502685547,0.0,0.0,0.0,1.0,-24.0225467681885,0.0,9.0,0.0,76.6129,2.76288533210754,0.0,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,5.0,0.0,10.2016000747681,0.0,0.214712738990784,0.0,0.0,0.391171395778656,0.0,0.0,9.09090909090909,0.0,4.13265306122449,0.0,2.21453287197232,10.8244485855103,0.0,14.0,0.183339655399323,3.96540641784668,0.0,0.0,4.29827976226807,0.0,0.0,0.44476717710495,0.0,0.0,0.0,0.181818181818182,-0.345402747392654,6.91675806045532,0.0,0.427006334066391,0.0,-0.0517691858112812,0.0,0.0,9.09090900421143,0.0833333358168602,2.1266,53.2990379333496,0.0,4.13265323638916,0.107038088142872,-41.3916206359863,0.0,0.0,0.0,2.21453285217285,-6.20380306243896,0.0,0.0,0.0,0.0,10.0,0.216244518756866,10.3947858810425,0.0,0.0,0.189124897122383,0.0,2.0,0.0,66.5367736816406,11.0,7.89644336700439,5.98135948181152,16.0169315338135,50.0,0.0,3.02847790718079,20.4935512542725,0.0,0.0300277099013329,51.6719436645508,1.92895865440369,214.039993286133,-0.371313691139221,192.206665039062,0.0,3.99489331245422,1.28186655044556,149.266204833984,3.60853624343872,0.780607521533966,11.5401611328125,0.0,4.45943164825439,11.9989995956421,8.26758480072021,0.431488394737244,0.82075822353363,0.500692009925842,0.0,5.25321865081787,1.14394283294678,0.0,0.127702206373215,0.0,335.7783203125,4.36065673828125,18.0,0.0480379872024059,11.0,3.34855341911316,1.78999996185303,0.0,3.99640727043152,0.0,0.0,0.201315388083458,0.636082768440247,2.62088251113892,3.0,0.969972312450409,0.0,0.0,0.0,1.79927670955658,0.0,1.0,0.0,0.20412415266037,0.702221035957336,1.01626551151276,0.400000005960464,0.0,0.0,0.0,0.34432190656662,0.816496610641479,0.0,0.0,0.0,0.0,0.0,43.3699989318848,0.0,1.0,0.0,0.0,150.0,0.0,0.0,2.23900008201599,0.0,0.666666686534882,0.0,1.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,11.0,0.0237628296017647,0.0,6.0,0.55523282289505,0.0,0.0,0.0,0.0,0.0,0.0,0.431189507246017,0.00968256033957005,0.0333363898098469,13.6833953857422,0.493825614452362,12.9373016357422,0.0,0.0,2.0,0.0310423951596022,16.4352073669434,55.05,1.48758697509766,0.0,0.0,11.0,16.8783874511719,2.22699189186096,0.0,0.0,14.5417680740356,433.404205322266,6.0,0.0,0.0,2.58764219284058,0.0,0.0,477.553131103516,0.160743087530136,38.2402267456055,0.0,597.202575683594,0.0,0.445908278226852,268.835357666016,1.0,0.0,0.0,0.0,534.106994628906,0.0259728021919727,29.4612617492676,0.0,316.810821533203,0.0,0.0,0.0,0.21725906431675,0.0,0.0,-0.0755610838532448,0.0,0.0,0.0,-0.0506919026374817,21.490255355835,6.0,0.0,-0.027259599417448,0.0,0.5,2.0,0.0,12.2518453598022,0.091019794344902,0.5,0.0,0.0,1.0,6.0,2.0,0.0,0.0,0.0,-0.0983999967575073,0.0,0.0,0.0,89.0,1.0,50.0,4.0,1.0,146.080996513367,2.0,0.347062289714813,4.63512086868286,0.409329682588577,153.966430664062,0.345112711191177,0.0,-119.569137573242,0.0,0.0,0.0,0.0,-17.9211006164551,0.0,4.0,0.0,41.816,2.70563793182373,0.0,0.0
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,7.0,0.0,44.7650985717773,1.0,0.0886262655258179,0.0,0.0,0.283647537231445,0.0,0.0,9.09090909090909,0.0,4.13265306122449,1.0,2.5,10.4734487533569,0.0,13.0,0.277829885482788,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.438044458627701,0.0,0.0,0.0,0.181818181818182,-0.262320280075073,7.04542303085327,0.0,0.564076840877533,0.0,-0.0533590167760849,1.0,0.0,9.09090900421143,0.0833333358168602,1.9433,49.7009239196777,0.0,4.13265323638916,0.131445854902267,-29.7630977630615,0.0,0.0,0.0,2.5,-6.05416297912598,0.0,0.0,0.0,0.0,9.0,0.111107930541039,47.2271690368652,0.0,0.0,0.123638525605202,0.0,2.0,0.0,63.7599868774414,11.0,8.38725566864014,5.99004125595093,18.998405456543,50.0,0.0,3.06374406814575,20.5465507507324,0.0,0.140206709504128,38.1822853088379,2.08167314529419,214.039993286133,-0.206320092082024,189.288879394531,0.0,3.36587595939636,1.32276964187622,113.354499816895,3.33049559593201,0.703969180583954,9.99251842498779,0.0,4.45943164825439,11.8500003814697,8.26758480072021,0.409326761960983,0.816325902938843,0.567859649658203,0.0,5.23638200759888,1.24304437637329,0.0,0.162500277161598,0.0,289.612426757812,4.40548419952393,18.0,0.048956498503685,11.0,3.509202003479,1.78999996185303,0.0,4.95838022232056,0.0,0.0,0.205658629536629,0.6910440325737,2.18823194503784,3.0,0.859793305397034,0.0,0.0,0.0,1.62847018241882,0.0,3.0,0.0,0.117851130664349,0.959815144538879,1.15470051765442,0.428571432828903,1.0,0.0,0.0,0.396574229001999,0.63245552778244,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,160.0,0.0,0.0,0.526000022888184,0.0,0.75,0.0,0.0,0.0,0.0,0.0,1.0,0.0277777779847383,0.0,0.0,11.0,0.0229216124862432,0.0,6.0,0.561955571174622,0.0,0.0,0.0,0.0,0.0,0.0,0.336523681879044,0.730854034423828,0.0296655111014843,13.9964895248413,1.55224478244781,12.8276100158691,0.0,0.0,2.0,0.0125792678445578,16.3817768096924,32.67,1.49750399589539,0.0,0.0,11.0,15.4924955368042,1.6887115240097,0.0,0.0,9.74452495574951,452.202880859375,6.0,0.0,0.0,1.85322630405426,0.0,0.0,495.525665283203,0.237529680132866,41.7381591796875,0.0,615.223083496094,0.0,0.344434589147568,201.71435546875,1.0,0.0,0.0,0.0,517.897277832031,0.0333333350718021,27.9659481048584,0.0,277.186370849609,0.0,0.0,0.0,0.115254864096642,0.0,1.0,-0.0475583486258984,0.0,0.0,0.0,0.0221574641764164,18.4490776062012,6.0,0.0,-0.023359015583992,0.0,0.0,2.0,0.0,10.525465965271,-0.023189190775156,0.0,0.0,0.0,0.333333343267441,6.0,4.0,0.0,0.0,0.0,0.854900002479553,0.0,0.0,0.0,113.0,0.0,50.0,6.0,1.0,147.087996482849,1.0,0.422969400882721,16.2666702270508,0.37721773982048,147.550720214844,0.314856290817261,0.0,-88.3598556518555,0.0,0.0,0.0,0.0,-17.9734306335449,0.0,4.0,0.0,40.598,1.99841690063477,0.0,0.0
-InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,0.0,27.0,8.0,214.381393432617,0.0,0.702939689159393,0.0,0.0,0.050690546631813,0.0,0.0,45.5253963988175,0.0,17.40234375,2.0,10.3834990593926,54.0569686889648,0.0,104.0,0.455427259206772,14.0841579437256,0.0,0.0,38.9521408081055,0.0,0.0,0.582355678081512,0.0,0.0,0.0,0.147540983606557,-3.03012275695801,80.4299926757812,0.0,0.382613986730576,0.0,-0.104413613677025,0.0,0.0,45.5253982543945,0.368499606847763,5.75040000000001,846.555114746094,0.0,17.40234375,0.840221405029297,-4404.8095703125,4.0,0.0,0.0,10.3834991455078,-151.783309936523,0.0,4.0,0.0,0.0,56.0,0.309356987476349,317.021514892578,0.0,0.0,0.315759271383286,8.0,9.0,2.0,607.118530273438,56.0,12.9101572036743,29.471809387207,31.9753112792969,314.0,0.0,18.3541851043701,101.751029968262,0.0,0.262939184904099,3158.96899414062,14.9883308410645,4145.240234375,-0.302792757749557,503.546997070312,0.0,72.9095306396484,10.0272760391235,2620.06396484375,6.27501201629639,6.92884492874146,60.4715118408203,0.0,6.80735492706299,11.9989995956421,41.1202278137207,4.94587659835815,0.907531678676605,0.577880620956421,0.0,25.9287281036377,1.26985156536102,0.0,3.09932851791382,0.0,888.662353515625,27.8768310546875,80.0,2.0746283531189,61.0,20.5421104431152,2.33999991416931,0.0,75.650016784668,0.0,0.0,0.0571013428270817,8.41408634185791,17.1729431152344,16.0,0.737060844898224,0.0,0.0,1.15470051765442,14.6905727386475,0.0,20.0,1.29482793807983,2.30637145042419,10.4820117950439,0.0,0.481481492519379,0.0,0.524377405643463,0.0,8.99185466766357,0.0,0.0,0.0,0.0,4.0,0.0,385.959991455078,0.0,0.0,6.0,0.0,16298.0,0.0,0.0,-2.98799991607666,0.0,0.928571403026581,0.0,0.0,0.0,0.0,0.0,20.0,0.133306607604027,0.0,0.0,61.0,0.261664479970932,2.0,24.0,0.417644292116165,0.0,0.0,0.0,0.0,0.0,0.0,2.17309355735779,11.8625135421753,0.0501553639769554,93.5135040283203,0.011480906046927,100.737205505371,0.0,2.0,9.0,0.00873977039009333,126.62434387207,397.28,13.3479280471802,0.0,0.0,61.0,136.310974121094,19.8298664093018,0.0,0.0,149.746063232422,4985.09033203125,24.0,0.0,0.0,29.8652935028076,0.0,0.0,5991.9560546875,2.72568845748901,-198.589874267578,0.0,9014.8896484375,0.129261121153831,0.0580011978745461,6273.43408203125,1.0,0.0,4.0,6.0,9727.431640625,0.50225442647934,186.361328125,0.0,9141.396484375,0.0,0.0402007550001144,0.0476190485060215,1.23233139514923,0.868474066257477,0.0,-0.46342945098877,0.0,0.0,0.0,0.0164154507219791,661.707824707031,26.0,0.0,-0.176460549235344,0.0,8.25507259368896,12.0,0.0,364.471466064453,-0.164927661418915,0.0,0.0,0.0,22.3068714141846,24.0,3.0,0.0,6.0,2.0,-3.44420003890991,0.0,0.0,0.0,2568.0,0.0,314.0,26.0,0.0,820.647989273071,10.0,4.51727199554443,1.14283680915833,5.56634616851807,702.136901855469,6.85058641433716,0.0,-3653.3701171875,0.0,0.0,0.0,0.0,-125.889808654785,0.0,12.0,0.0,195.8148,4.07704019546509,0.0,0.0
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,2.0,2.0,17.391300201416,0.0,0.0121743176132441,0.0,0.0,0.333504885435104,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,5.99282789230347,0.0,0.0,0.246923118829727,0.0,0.0,0.0,0.0,0.0,0.0,0.427677810192108,0.0,0.0,0.0,0.0,-0.28995943069458,3.09703397750854,0.0,0.593294978141785,0.0,-0.0839777737855911,0.0,0.0,4.0,0.0,-0.1903,30.6790676116943,0.0,1.33333337306976,0.0,-20.7999687194824,0.0,0.0,0.0,,-6.02406740188599,0.0,0.0,0.0,0.0,3.0,0.287396043539047,56.3719520568848,0.0,0.0,0.169874057173729,0.0,0.0,0.0,41.0550003051758,4.0,7.54611110687256,2.91899108886719,31.972677230835,12.0,0.0,1.20949554443359,9.52717208862305,0.0,0.210474923253059,27.8347015380859,0.867046117782593,37.0299987792969,-0.284092932939529,153.286285400391,0.0,5.75207233428955,0.0,103.925910949707,5.29424524307251,0.0,21.4764060974121,0.0,3.0,11.9993934631348,3.5773503780365,0.0,0.850706696510315,0.611800789833069,0.0,1.73205077648163,1.49249172210693,0.0,0.0,0.0,211.460205078125,1.73205077648163,8.0,0.0,3.0,0.0,1.24000000953674,0.0,2.05198359489441,0.0,0.0,0.278585582971573,0.577350258827209,0.0,3.0,0.789525091648102,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,88.6699981689453,0.0,0.0,2.0,0.0,9.0,0.0,0.0,0.0670000016689301,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.572322189807892,0.0,0.0,0.0,1.0,0.0,0.0,0.388026267290115,0.305587828159332,0.0801860615611076,10.847728729248,11.1671447753906,5.00215578079224,1.0,0.0,0.0,0.00393096031621099,7.58691644668579,88.67,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,154.223831176758,0.0,0.0,0.0,0.0,0.0,0.0,128.027679443359,0.193649172782898,38.7404174804688,0.0,97.3420104980469,0.0,0.418331414461136,181.586380004883,1.0,0.0,0.0,1.0,0.0,0.0,43.9683532714844,0.0,0.0,0.0,0.0,0.5,0.0638763979077339,0.0,0.0,-0.043231438845396,0.0,0.0,0.0,0.0112932361662388,5.27983713150024,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.15700054168701,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.552799999713898,0.0,0.0,0.0,9.0,0.0,12.0,1.0,0.0,72.0920009613037,0.0,0.0,14.6741647720337,0.0,114.545867919922,0.0,0.0,-77.6604614257812,0.0,0.0,0.0,0.0,-22.4919490814209,0.0,0.0,0.0,20.9001,1.03287589550018,0.0,0.0
-InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,0.0,16.0,3.0,162.10270690918,0.0,2.71226978302002,3.0,0.0,0.161399438977242,0.0,0.0,31.5918367346939,0.0,11.3126101586284,1.0,4.74542758279783,53.4906578063965,0.0,92.0,0.311774402856827,7.6308388710022,0.522757947444916,0.0,28.9527835845947,0.0,5.0,0.324302464723587,0.0,3.72748470306396,0.0,0.102040816326531,-1.14149117469788,30.2816772460938,0.0,0.46204349398613,0.255344122648239,-0.0490759201347828,1.0,0.0,31.5918369293213,0.824619114398956,4.06100000000001,250.680679321289,0.0,11.3126106262207,1.92423570156097,-882.354675292969,0.0,4.0,0.0,4.74542760848999,-37.9349098205566,5.0,0.0,7.0,2.0,18.0,0.30135914683342,121.929382324219,0.0,0.0,0.285049259662628,0.0,5.0,1.0,522.303527832031,43.0,12.2737798690796,26.8111610412598,78.9183349609375,256.0,0.0,16.4820861816406,93.5513381958008,0.0,0.138682946562767,1838.42224121094,14.5164222717285,5590.10986328125,-0.351846218109131,594.070007324219,0.0,24.4544715881348,10.773530960083,2091.02856445312,5.73564863204956,8.57826042175293,27.8146114349365,0.0,6.42626476287842,11.9942388534546,30.5846939086914,6.48230361938477,0.937373518943787,0.472302496433258,0.0,20.3685703277588,1.23570513725281,5.0,4.60460233688354,0.0,757.265808105469,20.5013065338135,80.0,3.04523873329163,49.0,18.2210941314697,3.76999998092651,0.0,22.6819629669189,0.0,1.0,0.0746941119432449,4.4553074836731,16.7177753448486,8.0,0.861317038536072,0.0,0.0,0.201184466481209,14.5919456481934,1.52091085910797,8.0,0.125,1.82215714454651,11.1564846038818,6.61270570755005,0.5,1.01408660411835,0.218842089176178,4.0,8.49704551696777,11.9409484863281,0.0,2.26899552345276,0.0,4.0,0.0,,0.0,0.0,4.0,2.0,5950.0,0.0,0.0,3.38199996948242,0.0,1.0,0.0,1.0,0.150193259119987,0.0,0.0,9.0,0.379350036382675,0.5,0.0,49.0,0.698858499526978,0.0,10.0,0.675697505474091,0.0,0.0,0.0,1.0,0.0,0.0,2.3783438205719,3.20016312599182,0.0316364467144012,91.9303741455078,0.0,58.8056373596191,0.0,0.0,5.0,0.089568018913269,100.655982971191,122.9,11.4404754638672,0.0,0.0,49.0,121.302955627441,20.5324516296387,0.0,0.0,128.101608276367,3885.44921875,14.0,0.0,0.0,33.6445198059082,0.0,0.0,4889.06689453125,2.64480781555176,308.944854736328,0.0,7785.2255859375,0.0499225407838821,0.0998104065656662,3094.6220703125,1.0,0.0,2.0,3.0,8649.98828125,0.67340749502182,70.9619216918945,0.0,8510.697265625,0.0,0.04542126506567,0.0,0.999346673488617,0.0,2.0,-0.656767308712006,0.0,0.0,0.0,0.185972929000854,516.587951660156,7.0,0.0,0.133059337735176,0.0,1.11716175079346,3.0,6.0,185.632537841797,-0.373438566923141,1.20855021476746,0.0,0.0,21.7924346923828,16.0,4.0,6.97863531112671,5.0,0.0,-1.78890001773834,2.0,0.0,0.0,1223.0,0.0,256.0,15.0,5.0,614.28598690033,2.0,5.40085411071777,2.2285099029541,8.13368034362793,285.125183105469,11.3020391464233,0.0,-1003.59356689453,0.0,0.0,0.0,4.0,-43.1473121643066,0.0,6.0,0.0,160.3826,4.88744592666626,1.0,0.0
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.0,7.0,1.0,12.2983999252319,0.0,0.9606574177742,0.0,0.0,0.153802171349525,0.0,0.0,9.55102040816327,0.0,4.02216066481994,0.0,2.08333333333333,14.8576555252075,0.0,14.0,0.298510372638702,2.14426136016846,0.0,0.0,5.8319354057312,0.0,0.0,0.477977842092514,0.0,0.0,0.0,0.142857142857143,-0.48556250333786,8.36440563201904,0.0,0.453599065542221,0.262188702821732,-0.0654273629188538,0.0,0.0,9.55102062225342,0.219416096806526,2.8345,79.8467636108398,0.0,4.02216053009033,0.389442652463913,-81.1137847900391,0.0,1.0,0.0,2.08333325386047,-10.9297180175781,2.0,0.0,1.0,0.0,8.0,0.406623691320419,32.8594245910645,0.0,0.0,0.277896583080292,0.0,2.0,1.0,87.2044143676758,13.0,9.28291416168213,7.15331792831421,31.9720726013184,66.0,0.0,4.34238147735596,25.160343170166,0.0,0.0803961306810379,88.5881958007812,2.9873628616333,328.059997558594,-0.332719027996063,213.3603515625,0.0,6.0953950881958,2.04299592971802,216.746002197266,3.41803908348083,1.43887102603912,14.9134149551392,0.0,4.70043992996216,11.9885187149048,9.25914859771729,0.649422585964203,0.906242251396179,0.499657303094864,0.0,6.2708568572998,1.35987997055054,1.0,0.391107171773911,0.0,375.859527587891,5.62176561355591,21.0,0.201531767845154,14.0,4.52305269241333,1.57000005245209,0.0,6.11728429794312,0.0,0.0,0.231196448206902,0.833333313465118,3.51516914367676,3.0,0.919603884220123,0.0,0.0,0.0,2.05578207969666,0.0,3.0,0.0,0.25,1.59731233119965,0.0,0.428571432828903,0.200000002980232,0.0,0.0,0.848921060562134,0.0,0.0,0.0,0.0,0.0,0.0,100.089996337891,0.0,1.0,0.0,0.0,250.0,0.0,0.0,1.74300003051758,0.0,0.75,0.0,0.0,0.125307783484459,0.0,0.0,1.0,0.0778684094548225,0.0,0.0,14.0,0.0824442580342293,0.0,10.0,0.522022187709808,0.0,0.0,1.0,0.0,0.0,0.0,0.530305743217468,0.152022004127502,0.0364881902933121,22.1711368560791,1.87587070465088,19.6092414855957,0.0,0.0,2.0,0.114850655198097,26.2702007293701,100.09,1.93999695777893,0.0,0.0,14.0,19.2670211791992,2.45438528060913,0.0,0.0,19.3852005004883,692.462463378906,5.0,0.0,0.0,2.66758871078491,0.0,0.0,791.564575195312,0.213447719812393,18.0017509460449,1.0,1050.73413085938,0.0,0.29363676905632,415.20458984375,1.0,0.0,0.0,0.0,698.206665039062,0.0239986199885607,41.6548156738281,0.0,632.132629394531,0.0,0.0,0.0,0.292477875947952,0.0,0.0,-0.1414924710989,0.0,0.0,0.0,-0.0745581761002541,30.906587600708,3.0,0.0,0.140568628907204,0.0,0.5,2.0,1.0,14.9821300506592,-0.0615615732967854,0.666666686534882,0.0,0.0,1.65096366405487,5.0,3.0,0.0,0.0,0.0,0.389899998903275,0.0,0.0,0.0,152.0,1.0,66.0,6.0,0.0,192.154997825623,2.0,0.440346926450729,3.51986503601074,0.597615480422974,195.358596801758,0.494655221700668,0.0,-198.458587646484,0.0,0.0,0.0,2.0,-26.7414016723633,0.0,2.0,0.0,48.638,1.28646373748779,0.0,0.0
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0,5.0,1.0,26.4381008148193,0.0,0.133654549717903,0.0,0.0,0.354338616132736,,,7.11111111111111,0.0,2.72222222222222,2.0,1.46938775510204,7.17562103271484,,9.0,0.211110949516296,0.0,0.0,,1.41421353816986,0.0,0.0,0.482072830200195,0.0,0.0,0.0,0.111111111111111,-0.468877822160721,4.33285188674927,0.0,0.48362872004509,0.0962250456213951,-0.106661461293697,0.0,,7.11111116409302,0.260491460561752,-0.5666,57.3721046447754,0.0,2.72222232818604,0.300349175930023,-55.8017501831055,0.0,1.0,0.0,1.4693877696991,-12.6939182281494,1.0,0.0,1.0,0.0,8.0,0.16734117269516,151.115341186523,0.0,0.0,0.413482546806335,0.0,1.0,0.0,61.6391792297363,9.0,6.86338949203491,4.31245756149292,16.0061416625977,42.0,0.0,2.15090656280518,12.9863786697388,0.0,0.43804070353508,59.9520301818848,1.44990408420563,72.0599975585938,-0.346874892711639,178.674575805664,,8.69756698608398,0.835255920886993,173.78401184082,3.16333985328674,0.468852669000626,25.2117900848389,0.0,4.16992521286011,11.9888429641724,6.85337114334106,0.151495426893234,0.488107442855835,0.482563495635986,,4.23638200759888,1.13353335857391,0.0,0.0234473999589682,,193.864791870117,3.72218799591064,12.0,0.00263523147441447,9.0,2.80838751792908,1.12999999523163,0.0,2.66390061378479,0.0,,0.356762915849686,0.6910440325737,2.24152088165283,6.0,0.561959266662598,0.0,0.0,0.0,1.13403356075287,0.0,6.0,0.333333343267441,0.117851130664349,0.300349175930023,0.0,0.400000005960464,1.41421353816986,0.0,0.0,0.0680413842201233,0.0,,0.0,,1.0,0.0,82.3300018310547,0.0,0.0,1.0,1.0,85.0,0.0,0.0,-0.976999998092651,,0.666666686534882,0.0,0.0,0.0353553406894207,0.0,0.0,4.0,0.0460565350949764,0.0,,9.0,0.0264359842985868,0.0,0.0,0.517927169799805,0.0,0.0,0.0,0.0,0.0,,0.503750801086426,0.420552253723145,0.0730818659067154,12.4033708572388,14.5519676208496,11.2423791885376,0.0,0.0,1.0,0.0308467857539654,15.5706853866577,82.33,1.35015892982483,0.0,0.0,9.0,12.2935647964478,2.03815960884094,,,7.98796224594116,277.480987548828,0.0,0.0,0.0,1.85018289089203,,0.0,309.458099365234,0.182246178388596,12.3690395355225,0.0,400.168212890625,0.0,0.356599539518356,335.537536621094,1.0,0.0,1.0,2.0,231.914138793945,0.0129099441692233,62.0078735351562,0.0,91.9251861572266,,0.0,0.0,0.343413174152374,0.0,1.0,-0.219208955764771,0.0,0.0,0.0,0.187467262148857,9.53060245513916,0.0,0.0,-0.225979670882225,,0.696238338947296,0.0,0.0,4.65111970901489,0.0636641085147858,0.0,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.0,-0.648500025272369,0.0,0.0,0.0,66.0,0.0,42.0,4.0,0.0,126.05099773407,2.0,0.259228616952896,13.3748598098755,0.261830419301987,166.305541992188,0.138123199343681,,-161.753524780273,0.0,0.0,0.0,1.0,-36.796085357666,0.0,0.0,0.0,22.9322,1.53529667854309,0.0,0.0
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,6.0,0.0,32.6394996643066,0.0,1.20506715774536,0.0,0.0,0.377650827169418,0.0,,8.1,0.0,4.7603305785124,1.0,3.11111111111111,16.9228973388672,,12.0,0.0542682893574238,10.324803352356,0.0,,0.0,0.0,3.0,0.138475462794304,0.0,0.0,0.0,0.1,-0.0729067549109459,5.56206846237183,0.0,0.519878208637238,0.0,-0.0169452726840973,0.0,,8.10000038146973,0.0,1.8718,17.9585285186768,0.0,4.76033067703247,0.0,-9.45509052276611,0.0,0.0,0.0,3.11111116409302,-2.19758915901184,1.0,0.0,2.0,0.0,3.0,0.518154442310333,0.0,0.0,0.0,0.097317636013031,0.0,1.0,0.0,111.728912353516,10.0,7.60989952087402,6.25242280960083,15.9949178695679,42.0,0.0,4.01502990722656,24.6571025848389,0.0,0.0,58.8248100280762,2.80307960510254,486.029998779297,-0.1629988104105,310.253448486328,,3.55521368980408,1.94792556762695,163.347152709961,3.34996628761292,1.31241810321808,9.87226390838623,0.0,4.32192802429199,11.8999996185303,7.23420429229736,0.882076680660248,0.399571418762207,0.522942900657654,,4.93185186386108,1.56097555160522,0.0,0.591235756874084,0.0,360.121429443359,3.61939096450806,24.0,0.39509528875351,10.0,2.80209517478943,1.89999997615814,0.0,2.25648140907288,0.0,,0.0853937044739723,0.20412415266037,1.94894134998322,3.0,1.0,0.0,0.0,0.0,1.35517168045044,0.0,3.0,0.0,0.0,0.942031562328339,0.0,0.333333343267441,1.0,0.0,0.0,0.654647946357727,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,121.0,0.0,0.0,1.74500000476837,,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.861524522304535,0.0,0.0,0.0,0.0,0.0,,0.453589081764221,2.34273624420166,0.02741370908916,11.4944448471069,1.51315593719482,11.2458248138428,0.0,0.0,1.0,0.216658115386963,12.218207359314,32.67,0.492799282073975,0.0,0.0,10.0,13.3289251327515,0.594861328601837,,0.0,9.16273975372314,463.296020507812,0.0,0.0,0.0,0.492799282073975,0.0,0.0,481.966888427734,0.100000001490116,260.385467529297,0.0,527.062805175781,0.0,0.309441804885864,189.602432250977,1.0,0.0,0.0,0.0,549.447387695312,0.0,15.9746198654175,0.0,335.505828857422,,0.0,0.0,0.0583857260644436,0.0,1.0,-0.0322740711271763,0.0,0.0,0.0,0.0289620198309422,21.2640895843506,0.0,0.0,-0.0211227033287287,,0.0,0.0,5.0,9.99026298522949,-0.00434265425428748,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-1.53059995174408,0.0,0.0,0.0,92.0,0.0,42.0,5.0,0.0,128.089997291565,1.0,0.182246178388596,0.10936576128006,0.207735031843185,49.8679809570312,0.182246178388596,,-26.2552852630615,0.0,0.0,0.0,7.0,-6.10235595703125,0.0,0.0,0.0,38.2332,2.10051965713501,0.0,0.0
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,3.0,0.0,12.0193004608154,4.0,0.490078747272491,2.0,0.0,0.232183590531349,0.0,0.0,6.0,0.0,1.63265306122449,0.0,5.33333333333333,6.99841403961182,0.0,3.0,0.171238914132118,0.0,0.0,0.0,0.0,0.0,0.0,0.694538116455078,0.0,1.0,0.0,0.2,-0.517055988311768,2.37712454795837,0.0,0.541836142539978,0.0,-0.129508286714554,4.0,0.0,6.0,0.0,1.5182,43.7393341064453,0.0,1.63265311717987,0.0,-32.5621948242188,0.0,0.0,0.0,5.33333349227905,-8.15593242645264,0.0,0.0,2.0,1.0,0.0,0.485581278800964,44.4199600219727,0.0,0.0,0.436948537826538,0.0,1.0,0.0,19.2368125915527,6.0,3.64201831817627,2.71896457672119,19.0020332336426,24.0,0.0,1.1877613067627,7.08158588409424,0.0,0.177006870508194,14.3210420608521,0.748808205127716,19.0400009155273,-0.240485608577728,76.6558074951172,0.0,2.10778737068176,0.151522874832153,57.0671997070312,2.44442057609558,0.0,8.39921569824219,0.0,3.58496260643005,11.9978256225586,5.207106590271,0.0,0.503897547721863,0.900659024715424,0.0,2.56066012382507,1.92807650566101,0.0,0.0,0.0,206.530532836914,2.91421365737915,8.0,0.0,5.0,1.06066012382507,1.24000000953674,0.0,1.33511650562286,0.0,0.0,0.560049712657928,1.56066012382507,0.0,0.0,0.822993159294128,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,2.26300001144409,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.305461883544922,0.0,0.0,0.0,0.0,0.0,0.0,0.227404221892357,2.52619242668152,0.0334696136415005,12.0081768035889,0.0,7.32714033126831,0.0,0.0,1.0,0.20616452395916,13.83327293396,0.0,1.06066012382507,0.0,0.0,5.0,7.50613260269165,0.353553384542465,0.0,0.0,0.0,50.2172050476074,0.0,0.0,0.0,0.0,0.0,0.0,48.1998252868652,0.178520336747169,-97.6388702392578,0.0,53.7982864379883,0.0190900880843401,0.322975814342499,186.822662353516,1.0,0.0,0.0,0.0,18.4236164093018,0.0,40.8993835449219,0.0,0.0,0.0,0.0,0.0,0.407212108373642,0.0,0.0,-0.154796242713928,0.0,0.0,0.0,-0.161664739251137,4.39995002746582,0.0,0.0,0.112854935228825,0.0,0.0,0.0,0.0,1.66169106960297,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.58940005302429,0.0,0.0,0.0,24.0,0.0,24.0,2.0,0.0,100.013996124268,0.0,0.0572702661156654,14.3465728759766,0.00721537554636598,174.294677734375,0.0,0.0,-129.755447387695,0.0,0.0,0.0,1.0,-32.5001678466797,0.0,0.0,0.0,12.03,0.551929354667664,0.0,0.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,11.0,1.0,86.6268005371094,0.0,1.793177485466,2.0,0.0,0.268588542938232,0.0,0.0,15.39,0.0,7.69526627218935,0.0,4.5,21.756519317627,0.0,26.0,0.200993403792381,10.7442169189453,0.0,0.0,15.9827899932861,0.0,0.0,0.227620288729668,0.0,0.0,0.0,0.2,-0.319540560245514,13.7844562530518,0.0,0.375478267669678,0.0,-0.0338082909584045,0.0,0.0,15.3900003433228,0.151374712586403,3.4564,75.8011627197266,0.0,7.69526624679565,0.286596477031708,-106.412071228027,0.0,0.0,0.0,4.5,-11.258695602417,0.0,0.0,0.0,0.0,17.0,0.450294077396393,49.398853302002,0.0,0.0,0.102096647024155,0.0,4.0,0.0,257.214691162109,19.0,9.92890167236328,11.0899991989136,15.9959239959717,92.0,0.0,5.98350477218628,42.1994819641113,0.0,0.0856020972132683,361.086120605469,4.10788059234619,1027.03002929688,-0.349384069442749,445.721221923828,0.0,16.9619579315186,2.82867765426636,625.717529296875,4.87375020980835,1.76278209686279,29.392972946167,0.0,5.24792766571045,11.8500003814697,13.6649255752563,1.17620265483856,0.679705321788788,0.481361627578735,0.0,9.223876953125,1.30713403224945,0.0,0.594694674015045,0.0,527.676391601562,7.71898174285889,36.0,0.31417578458786,20.0,6.43131732940674,2.89000010490417,0.0,8.28893184661865,0.0,0.0,0.0884008780121803,1.03025674819946,4.75330495834351,3.0,0.914397895336151,0.0,0.0,0.0,3.89058780670166,0.142857149243355,3.0,0.0,0.0833333358168602,2.49775695800781,3.31477332115173,0.454545468091965,0.0,0.0,0.0,1.51360106468201,2.15939807891846,0.0,0.0,0.0,1.0,0.0,44.4799995422363,0.0,0.0,0.0,0.0,774.0,0.200000002980232,0.0,2.06800007820129,0.0,0.833333313465118,0.0,2.0,0.0,0.0,0.0,1.0,0.0518340393900871,0.0,0.0,20.0,0.0656057596206665,1.0,12.0,0.772379696369171,0.0,0.0,0.0,0.0,0.0,0.0,1.08429110050201,0.475410252809525,0.0509343855082989,20.9089260101318,2.62247085571289,21.4945526123047,0.0,0.0,4.0,0.130086913704872,27.660737991333,44.48,2.27757239341736,0.0,0.0,20.0,27.9928302764893,3.03219175338745,0.0,0.0,21.4945526123047,1146.36572265625,12.0,0.0,0.0,3.80089616775513,0.0,0.0,1287.86193847656,0.402750372886658,314.3671875,0.0,1671.85388183594,0.0,0.248343825340271,810.116516113281,1.0,0.0,0.0,0.0,1610.79870605469,0.0196418557316065,48.9029006958008,0.0,1227.54162597656,0.0,0.0,0.0,0.316135227680206,0.0,0.0,-0.174412310123444,0.0,0.0,0.0,0.00921253487467766,121.005378723145,12.0,0.0,-0.00545046851038933,0.0,0.0,5.0,0.0,52.190990447998,-0.0432386286556721,0.0,0.0,0.0,2.779865026474,12.0,2.0,0.0,2.0,2.0,0.689499974250793,0.0,0.0,0.0,339.0,0.0,92.0,10.0,2.0,238.180994033813,0.0,0.752023577690125,4.73153591156006,0.850901424884796,131.354034423828,0.858596801757812,0.0,-184.398956298828,0.0,0.0,0.0,0.0,-19.5099277496338,0.0,7.0,0.0,79.3284,3.70234704017639,0.0,0.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.0,8.0,1.0,75.5550003051758,0.0,0.20234315097332,0.0,0.0,0.219509214162827,0.0,0.0,13.005,0.0,4.83555555555556,0.0,1.98347107438017,13.2812767028809,0.0,35.0,0.323495775461197,5.15518665313721,0.0,0.0,15.9953508377075,0.0,0.0,0.40111842751503,0.0,0.0,0.0,0.0,-0.512269198894501,12.7824401855469,0.0,0.516142010688782,0.0,-0.0684338063001633,0.0,0.0,13.0050001144409,0.175925925374031,2.3526,91.8642959594727,0.0,4.83555555343628,0.445511013269424,-117.320091247559,0.0,0.0,0.0,1.98347103595734,-15.6727361679077,0.0,0.0,1.0,0.0,17.0,0.282237976789474,94.4687042236328,0.0,0.0,0.19644983112812,0.0,0.0,0.0,137.15608215332,18.0,10.663480758667,9.85794830322266,15.9959230422974,100.0,0.0,5.68495750427246,36.4387245178223,0.0,0.197401702404022,175.162353515625,4.42252826690674,655.030029296875,-0.33505579829216,286.601226806641,0.0,8.40722846984863,3.35151839256287,366.01904296875,5.59734344482422,2.3164176940918,17.5677356719971,0.0,5.16992521286011,11.9933423995972,12.861442565918,1.65098083019257,0.765784978866577,0.549610257148743,0.0,8.6090612411499,1.34799027442932,0.0,0.93836784362793,0.0,384.092041015625,7.98535537719727,29.0,0.546919941902161,20.0,7.46243953704834,2.77999997138977,0.0,9.7742338180542,0.0,0.0,0.153319329023361,1.33241188526154,6.25888252258301,3.0,0.802598297595978,0.0,0.0,0.0,5.26281070709229,0.0,3.0,0.0,0.601001560688019,3.4858717918396,1.22054314613342,0.5,0.0,0.0,0.0,2.42994666099548,2.41710042953491,0.0,0.0,0.0,1.0,0.0,60.1599998474121,0.0,0.0,0.0,0.0,519.0,0.0,0.0,0.479000002145767,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0642361119389534,0.0,0.0,20.0,0.129106134176254,1.0,12.0,0.598881602287292,0.0,0.0,0.0,0.0,0.0,0.0,0.764833033084869,0.557262241840363,0.0367095209658146,19.9089260101318,0.829330027103424,20.8303699493408,0.0,0.0,0.0,0.0158297754824162,31.660737991333,60.16,3.985595703125,0.0,0.0,20.0,38.321475982666,6.73738718032837,0.0,0.0,34.3729400634766,1291.48315429688,12.0,0.0,0.0,10.8864765167236,0.0,0.0,1571.24890136719,0.597574770450592,94.6416931152344,0.0,2338.84375,0.0,0.236165687441826,611.171020507812,1.0,0.0,0.0,2.0,2515.92114257812,0.155536323785782,50.3174667358398,0.0,1942.91186523438,0.0,0.0,0.0,0.26698899269104,0.0,0.0,-0.0760945007205009,0.0,0.0,0.0,0.00300748273730278,48.3023948669434,9.0,0.0,-0.0419346615672112,0.0,0.200000002980232,6.0,0.0,29.9706611633301,-0.118898771703243,0.0,0.0,0.0,13.8563365936279,12.0,0.0,0.0,5.0,0.0,0.746500015258789,0.0,0.0,0.0,237.0,0.0,100.0,7.0,1.0,226.169994354248,2.0,1.38155233860016,6.94869804382324,1.8607474565506,191.959518432617,2.42774963378906,0.0,-245.151931762695,0.0,0.0,0.0,0.0,-32.7497329711914,0.0,6.0,0.0,68.8984,2.80586338043213,0.0,0.0
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,2.0,7.0,0.0,68.9038009643555,0.0,1.24512689581024e-05,0.0,0.0,0.247473403811455,0.0,0.0,10.5155555555556,0.0,4.68,0.0,2.75,9.58565616607666,0.0,18.0,0.314393997192383,9.63434886932373,0.0,0.0,13.6529321670532,0.0,0.0,0.613397419452667,0.0,0.0,0.0,0.0666666666666667,-0.400785267353058,9.83478164672852,0.0,0.534995496273041,0.0,-0.0554409734904766,2.0,0.0,10.5155553817749,0.16666667163372,4.6604,113.369987487793,0.0,4.67999982833862,0.262891709804535,-74.0743637084961,0.0,0.0,0.0,2.75,-10.2467699050903,0.0,0.0,0.0,0.0,12.0,0.530432462692261,0.0,0.0,0.0,0.121443696320057,0.0,1.0,0.0,71.4530715942383,14.0,10.1340761184692,8.88658905029297,34.970157623291,70.0,0.0,5.02662801742554,30.8143444061279,0.0,0.0,46.6864356994629,3.89356637001038,347.019989013672,-0.178489103913307,166.204513549805,0.0,4.56868076324463,2.45276260375977,108.595703125,6.30665922164917,1.7166610956192,10.6270503997803,0.0,4.80735492706299,11.9985237121582,9.96625518798828,1.14081823825836,0.726386487483978,0.561623275279999,0.0,6.75402021408081,1.6270512342453,0.0,0.560696184635162,0.0,429.910522460938,6.06371450424194,22.0,0.304798096418381,15.0,4.62058019638062,2.55999994277954,0.0,7.40092277526855,0.0,0.0,0.11203046143055,0.910683631896973,3.81836342811584,0.0,1.0,0.0,0.0,0.0,3.00894069671631,0.0,0.0,0.0,0.0833333358168602,1.68282890319824,0.0,0.428571432828903,0.0,0.0,0.0,1.07964336872101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,301.0,0.0,0.0,2.96199989318848,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0555555559694767,0.0,0.0,15.0,0.0907718539237976,0.0,12.0,0.386602580547333,0.0,0.0,0.0,0.0,0.0,0.0,0.252600699663162,9.94140911102295,0.0247192140668631,29.4255065917969,0.570759534835815,18.9034748077393,0.0,0.0,1.0,1.26604425076948e-06,27.8069496154785,0.0,1.64113855361938,0.0,0.0,15.0,25.8069496154785,2.49206042289734,0.0,0.0,21.8069496154785,974.025573730469,12.0,0.0,0.0,3.3854022026062,0.0,0.0,1103.66284179688,0.544631123542786,-97.5014877319336,0.0,1437.95703125,0.0,0.199553295969963,280.897521972656,1.0,0.0,0.0,0.0,1291.89636230469,0.0277777779847383,34.4617080688477,0.0,955.37353515625,0.0,0.0,0.0,0.0506796278059483,0.0,0.0,-0.0164571460336447,0.0,0.0,0.0,-0.0081827798858285,27.8478412628174,10.0,0.0,-2.13390758290188e-05,0.0,0.0,4.0,0.0,18.0128364562988,0.00299776485189795,0.0,0.0,0.0,2.52506470680237,12.0,0.0,0.0,2.0,0.0,3.15300011634827,0.0,0.0,0.0,166.0,0.0,70.0,6.0,0.0,215.037994384766,0.0,0.779208600521088,14.2301387786865,0.995973110198975,263.705993652344,1.15062117576599,0.0,-172.301803588867,0.0,0.0,0.0,0.0,-23.8346576690674,0.0,8.0,0.0,61.898,2.43384695053101,0.0,0.0
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,4.0,0.0,32.8469009399414,0.0,0.823475539684296,2.0,0.0,0.31911039352417,0.0,0.0,8.0,0.0,3.9375,0.0,2.8125,17.1496906280518,0.0,8.0,0.150775671005249,0.5,0.0,0.0,1.0,0.0,0.0,0.171168550848961,0.0,0.0,0.0,0.428571428571429,-0.107925593852997,5.62014770507812,0.0,0.449117839336395,0.0,-0.0379617661237717,0.0,0.0,8.0,0.0,0.8747,18.8965110778809,0.0,3.9375,0.0,-11.9146718978882,0.0,1.0,0.0,2.8125,-4.19086885452271,0.0,0.0,5.0,0.0,3.0,0.562934100627899,42.9093627929688,0.0,0.0,0.278118669986725,0.0,3.0,0.0,91.5005874633789,8.0,8.0707540512085,5.76967525482178,16.0059261322021,30.0,0.0,2.97440004348755,21.1303081512451,0.0,0.129143700003624,57.6931610107422,1.6913081407547,344.019989013672,-0.359999865293503,275.388031005859,0.0,2.88779020309448,1.20876860618591,173.638305664062,4.32838153839111,0.668933987617493,8.69134140014648,0.0,4.0,11.9886980056763,6.56891393661499,0.0,0.788647055625916,0.50624030828476,0.0,3.71874403953552,1.51829218864441,0.0,0.0,0.0,289.351226806641,2.8205931186676,21.0,0.0,7.0,1.99156379699707,1.89999997615814,0.0,3.00322437286377,0.0,0.0,0.315970867872238,0.5,1.23148417472839,2.0,0.870856285095215,0.0,0.0,0.0,0.0,0.75,2.0,0.0,0.16666667163372,0.0,2.88449907302856,0.5,0.0,0.0,0.0,0.0,1.44224953651428,0.0,0.0,0.0,0.0,0.0,20.3099994659424,0.0,0.0,0.0,0.0,67.0,0.0,0.0,0.698000013828278,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.828831434249878,0.0,0.0,0.0,0.0,0.0,0.0,0.522596776485443,0.00648025004193187,0.026158208027482,9.13445663452148,1.19242298603058,7.83064794540405,0.0,0.0,3.0,0.146522060036659,9.38411331176758,20.31,1.13807117938995,0.0,0.0,7.0,8.66418361663818,1.30473780632019,0.0,0.0,5.66418409347534,315.930816650391,0.0,0.0,0.0,0.333333343267441,0.0,0.0,309.743591308594,0.203090488910675,218.51545715332,0.0,333.918701171875,0.0,0.445871531963348,209.49772644043,1.0,0.0,0.0,1.0,285.646087646484,0.0456435456871986,21.3045406341553,0.0,135.735977172852,0.0,0.0,0.0,0.195098370313644,0.0,1.0,-0.119906604290009,0.0,0.0,0.0,0.0476569049060345,19.3915576934814,0.0,0.0,-0.0183780789375305,0.0,0.0,0.0,0.0,9.33606719970703,-0.00692140683531761,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0804999992251396,0.0,0.0,0.0,43.0,0.0,30.0,3.0,3.0,102.071997642517,1.0,0.51015317440033,16.9390182495117,0.55579674243927,56.8725624084473,0.0912870913743973,0.0,-35.8594207763672,0.0,0.0,0.0,2.0,-12.6131992340088,0.0,0.0,0.0,33.602,1.79344749450684,0.0,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,4.0,1.0,18.0569000244141,0.0,9.51264489401638e-09,3.0,0.0,0.215745434165001,0.0,0.0,5.0,0.0,4.0,0.0,4.0,5.33082818984985,0.0,2.0,0.338190913200378,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.297832548618317,0.0,0.0,0.0,0.25,-0.198418349027634,3.56348252296448,0.0,0.411154180765152,0.0,-0.0975498482584953,0.0,0.0,5.0,0.0,0.257,22.9333782196045,0.0,4.0,0.0,-15.2783937454224,0.0,2.0,0.0,4.0,-7.51142740249634,0.0,0.0,0.0,0.0,5.0,0.414571613073349,126.978248596191,0.0,0.0,0.228288814425468,0.0,1.0,0.0,54.0675354003906,5.0,5.54275465011597,2.58751273155212,16.0060234069824,14.0,0.0,1.16056776046753,9.55117225646973,0.0,0.457595139741898,36.0202140808105,0.477604061365128,44.0200004577637,-0.381784737110138,194.844711303711,0.0,6.28482437133789,0.164633721113205,129.807067871094,3.27396249771118,0.0351364202797413,22.6488018035889,0.0,3.32192802429199,11.9888439178467,4.12132024765015,0.0,0.699970722198486,0.549259543418884,0.0,2.41421365737915,1.37498533725739,0.0,0.0,0.0,150.512130737305,1.35355341434479,9.0,0.0,4.0,0.70710676908493,1.57000005245209,0.0,2.79467725753784,0.0,0.0,0.325980395078659,0.0,0.353553384542465,2.0,0.542404890060425,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.2999992370605,0.0,0.0,1.0,1.0,20.0,0.0,0.0,-0.0439999997615814,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.702167451381683,0.0,0.0,0.0,0.0,0.0,0.0,0.4677894115448,0.219585955142975,0.0816201269626617,6.54893827438354,14.4515542984009,4.66418409347534,0.0,0.0,1.0,2.66947997040745e-09,3.66418385505676,37.3,0.0,0.0,0.0,4.0,2.66418385505676,0.0,0.0,0.0,1.77446901798248,104.984329223633,0.0,0.0,0.0,0.0,0.0,0.0,89.8929061889648,0.0,112.19905090332,0.0,63.8594093322754,0.0,0.552758157253265,184.866256713867,1.0,0.0,1.0,0.0,35.127815246582,0.0,49.717945098877,0.0,12.6999979019165,0.0,0.0,0.0,0.203314870595932,0.0,0.0,-0.0672179237008095,0.0,0.0,0.0,0.00201055174693465,5.71204471588135,1.0,0.0,-0.0898998230695724,0.0,0.25,0.0,0.0,2.14856219291687,0.0534497611224651,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,-0.468600004911423,0.0,0.0,0.0,24.0,0.0,14.0,3.0,0.0,68.0309982299805,1.0,0.0,19.220890045166,0.0,82.6456680297852,0.0,0.0,-55.0591850280762,0.0,0.0,0.0,0.0,-27.0691452026367,0.0,0.0,0.0,17.8328,0.768805027008057,0.0,0.0
-InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,7.0,0.0,48.7565994262695,0.0,1.04766643047333,0.0,0.0,0.196609422564507,0.0,0.0,9.55102040816327,0.0,4.48148148148148,1.0,2.08333333333333,14.9632768630981,0.0,16.0,0.255653113126755,7.57547664642334,0.0,0.0,6.88320255279541,0.0,0.0,0.248340055346489,0.0,0.0,0.0,0.142857142857143,-0.179670393466949,8.10972595214844,0.0,0.420169621706009,0.117851130664349,-0.0344273746013641,0.0,0.0,9.55102062225342,0.253436774015427,1.8378,45.7667350769043,0.0,4.48148155212402,0.286596477031708,-33.1115646362305,0.0,2.0,0.0,2.08333325386047,-6.34464168548584,2.0,0.0,1.0,0.0,6.0,0.46156433224678,27.1256885528564,0.0,0.0,0.0949476137757301,0.0,2.0,0.0,138.523864746094,13.0,9.53282070159912,7.2579607963562,15.9949188232422,64.0,0.0,4.41433906555176,27.2767238616943,0.0,0.0631872117519379,100.219985961914,3.18910694122314,469.040008544922,-0.326466113328934,322.680694580078,0.0,6.03340864181519,2.39860916137695,233.454772949219,3.50734829902649,1.76104366779327,14.0543622970581,0.0,4.70043992996216,11.9884614944458,9.09601211547852,0.931074023246765,0.795017421245575,0.504948198795319,0.0,6.41501474380493,1.38668215274811,1.0,0.457889795303345,0.0,402.165130615234,5.1611762046814,24.0,0.234466820955276,14.0,4.49757766723633,2.00999999046326,0.0,5.46761083602905,0.0,0.0,0.115846320986748,0.469416111707687,3.75531578063965,4.0,0.936812818050385,0.0,0.0,0.0,2.58075833320618,0.0,4.0,0.200000002980232,0.136082768440247,1.39961671829224,0.0,0.428571432828903,1.0,0.0,0.0,0.870627224445343,0.0,0.0,0.0,0.0,0.0,0.0,45.560001373291,0.0,0.0,0.0,0.0,241.0,0.0,0.0,0.165000006556511,0.0,0.75,0.0,0.0,0.0912870913743973,0.0,0.0,2.0,0.111313574016094,0.0,0.0,14.0,0.10412809252739,0.0,6.0,0.75165992975235,0.0,0.0,0.0,0.0,0.0,0.0,0.543814957141876,1.45347130298615,0.03273855894804,14.8544330596924,1.24293756484985,15.5781946182251,0.0,0.0,2.0,0.129186406731606,19.7167625427246,45.56,1.42949759960175,0.0,0.0,14.0,17.8274803161621,2.47093868255615,0.0,0.0,16.0210056304932,693.5087890625,6.0,0.0,0.0,2.85722470283508,0.0,1.0,796.62646484375,0.26916179060936,216.070602416992,0.0,1050.01794433594,0.0,0.364450335502625,310.585632324219,1.0,0.0,0.0,0.0,853.867431640625,0.0592965446412563,28.83371925354,0.0,659.459533691406,0.0,0.0,0.0,0.138038620352745,0.0,1.0,-0.0739396959543228,0.0,0.0,0.0,0.0434379726648331,33.3596038818359,2.0,0.0,-0.054858572781086,0.0,0.0,1.0,3.0,16.1165065765381,0.0428104661405087,0.0,0.0,0.0,1.0,6.0,2.0,0.0,1.0,0.0,-1.20560002326965,0.0,0.0,0.0,150.0,0.0,64.0,6.0,0.0,166.118996620178,1.0,0.674624979496002,9.88596630096436,0.988320231437683,106.61009979248,0.893050968647003,0.0,-77.1308517456055,0.0,0.0,0.0,3.0,-14.7793560028076,0.0,4.0,0.0,46.4932,1.59444856643677,0.0,0.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,6.0,2.0,14.2807998657227,0.0,0.949711680412292,0.0,0.0,0.306147426366806,0.0,0.0,10.0,0.0,4.7603305785124,1.0,4.48,7.68003511428833,0.0,10.0,0.132752493023872,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.473658055067062,0.0,0.0,0.0,0.444444444444444,-0.397176384925842,5.17509174346924,0.0,0.432414561510086,0.0,-0.0693794786930084,0.0,0.0,10.0,0.0,-0.1611,59.4193267822266,0.0,4.76033067703247,0.0,-49.8248748779297,0.0,0.0,0.0,4.48000001907349,-8.70349884033203,0.0,0.0,0.0,0.0,9.0,0.470403611660004,30.9839572906494,0.0,0.0,0.237160116434097,0.0,4.0,1.0,66.0284042358398,10.0,7.2362585067749,5.0663857460022,16.0169334411621,40.0,0.0,2.14214968681335,14.7599649429321,0.0,0.0874793380498886,55.3667831420898,1.32277643680573,106.080001831055,-0.275765091180801,186.422958374023,0.0,4.65396738052368,0.643270075321198,156.321197509766,3.15979909896851,0.199653878808022,13.1398954391479,0.0,4.32192802429199,11.9989995956421,8.14626407623291,0.0682109594345093,0.658083200454712,0.488008797168732,0.0,4.57458591461182,1.3908269405365,0.0,0.00745355989784002,0.0,323.202056884766,3.99236512184143,15.0,0.0,9.0,2.45854473114014,0.800000011920929,0.0,2.6410391330719,0.0,0.0,0.231578692793846,0.879652798175812,1.37824678421021,7.0,0.91252064704895,0.0,0.0,0.0,0.560840666294098,0.0,5.0,0.333333343267441,0.16666667163372,0.19245009124279,0.0,0.5,2.37841415405273,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,102.690002441406,0.0,1.0,2.0,0.0,130.0,0.0,0.0,-0.790000021457672,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.52634197473526,0.0,0.0,0.0,2.0,0.0,0.0,0.441353410482407,0.834664940834045,0.0370988547801971,14.1233472824097,0.218485131859779,12.0451154708862,1.0,0.0,4.0,0.183515906333923,15.0133867263794,114.37,1.41222512722015,0.0,0.0,9.0,13.1006908416748,1.54151904582977,0.0,0.0,11.8469696044922,273.602447509766,0.0,0.0,0.0,1.48079812526703,0.0,0.0,281.453369140625,0.193169504404068,18.6599063873291,0.0,319.592895507812,0.0,0.328821033239365,296.995513916016,1.0,0.0,0.0,1.0,262.471405029297,0.025000000372529,37.7131385803223,0.0,163.687026977539,0.0,0.0,0.0,0.157858401536942,0.816496610641479,1.0,-0.0916610360145569,0.0,0.816496610641479,0.0,0.103301033377647,17.3461761474609,0.0,0.0,-0.145895257592201,0.0,0.721124768257141,0.0,0.0,8.19719886779785,0.080022431910038,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,-0.913600027561188,0.0,0.0,0.0,81.0,1.0,40.0,5.0,1.0,142.053997993469,3.0,0.265360414981842,10.1881771087646,0.147634759545326,167.763046264648,0.0991049334406853,0.0,-140.67431640625,0.0,0.0,0.0,0.0,-24.5732421875,0.0,0.0,0.0,33.5824,1.58434104919434,0.0,0.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,7.0,3.0,45.557300567627,0.0,0.877125680446625,0.0,0.0,0.239372238516808,0.0,0.0,9.2421875,0.0,3.53875236294896,0.0,1.546875,22.977725982666,0.0,21.0,0.248126536607742,5.41658639907837,0.0,0.0,8.90622711181641,0.0,0.0,0.149986207485199,0.0,0.0,0.0,0.0,-0.18904335796833,9.0932445526123,0.0,0.532084286212921,0.0785674229264259,-0.0321142487227917,0.0,0.0,9.2421875,0.37359693646431,1.2951,30.5957660675049,0.0,3.53875231742859,0.648104131221771,-38.5630531311035,0.0,1.0,0.0,1.546875,-6.55100250244141,3.0,0.0,3.0,0.0,3.0,0.41141602396965,47.771842956543,0.0,0.0,0.109640255570412,0.0,0.0,2.0,173.394760131836,14.0,10.0911874771118,8.42190551757812,14.0089263916016,78.0,0.0,5.70203447341919,34.0022735595703,0.0,0.105771094560623,218.547592163086,4.62896919250488,974.039978027344,-0.296101897954941,383.911346435547,0.0,10.2526292800903,3.7165515422821,483.883758544922,5.55966711044312,3.01035833358765,22.7002296447754,0.0,4.80735492706299,11.9944229125977,9.54360580444336,2.3822820186615,0.632970452308655,0.579231023788452,0.0,6.84333658218384,1.5227313041687,3.0,1.39094066619873,0.0,403.881256103516,6.28625202178955,32.0,0.935019969940186,16.0,5.43360376358032,2.11999988555908,0.0,6.03944873809814,0.0,0.0,0.149167090654373,0.894173979759216,4.78612565994263,2.0,0.894228875637054,0.0,0.0,0.0,4.15251350402832,0.0,3.0,0.333333343267441,0.191638320684433,2.7225456237793,0.0,0.428571432828903,1.0,0.0,0.0,1.9376163482666,0.0,0.0,0.0,0.0,2.0,0.0,53.7000007629395,0.0,0.0,2.0,0.0,272.0,0.0,0.0,0.861999988555908,0.0,0.75,0.0,0.0,0.0430331490933895,0.0,0.0,4.0,0.219020053744316,0.0,0.0,16.0,0.315344512462616,0.0,15.0,0.850013792514801,0.0,0.0,0.0,0.0,0.0,0.0,1.07136154174805,3.15204524993896,0.0502603240311146,15.4399518966675,6.06188249588013,17.3294811248779,1.0,0.0,0.0,0.0964590460062027,25.5756320953369,56.94,2.1363730430603,0.0,0.0,16.0,23.1880264282227,3.67258810997009,0.0,0.0,16.3570995330811,984.851196289062,0.0,0.0,0.0,5.36710071563721,0.0,0.0,1181.72888183594,0.47747141122818,316.169616699219,0.0,1709.78369140625,0.0,0.234623789787292,569.265747070312,1.0,0.0,0.0,1.0,1499.60827636719,0.0940491408109665,37.2047309875488,0.0,1006.52691650391,0.0,0.0,0.0,0.229221642017365,0.63245552778244,1.0,-0.166599407792091,0.0,0.25,0.0,0.0858691334724426,40.9762992858887,0.0,0.0,-0.0481136068701744,0.0,0.0,0.0,6.0,20.3524570465088,0.00713324500247836,0.0,0.0,0.0,2.80396580696106,0.0,0.0,0.0,0.0,0.0,-1.77540004253387,0.0,0.0,0.0,166.0,0.0,78.0,6.0,0.0,176.137996673584,0.0,1.14936113357544,1.8588547706604,1.88137233257294,67.7417373657227,2.49494576454163,0.0,-85.3820190429688,0.0,0.0,0.0,6.0,-14.5045003890991,0.0,0.0,0.0,52.9034,2.17667031288147,0.0,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,,5.0,1.0,39.2218017578125,,0.00871196575462818,0.0,0.0,0.353258341550827,,,6.125,0.0,2.52,,1.8,6.31924200057983,,7.0,0.23381070792675,3.30192732810974,0.0,,5.65685415267944,0.0,0.0,0.416303128004074,0.0,0.0,0.0,0.0,-0.245179027318954,5.24591398239136,,0.495234131813049,0.0,-0.050767607986927,1.0,,6.125,0.0833333358168602,1.9222,51.0590896606445,0.0,2.51999998092651,0.16666667163372,-30.0709190368652,0.0,0.0,0.0,1.79999995231628,-6.22658777236938,0.0,,0.0,0.0,7.0,0.278969526290894,21.2941074371338,,,0.111129604279995,0.0,0.0,0.0,71.5897369384766,8.0,8.33563137054443,5.0206446647644,34.9688529968262,36.0,,2.67698907852173,17.8407573699951,0.0,0.0608033835887909,42.1623115539551,1.98798704147339,140.020004272461,-0.302465289831161,204.41796875,,5.74078178405762,1.12198138237,120.390640258789,5.52943229675293,0.588768482208252,16.3922786712646,,4.0,11.8500003814697,5.98312759399414,0.440440118312836,0.606096148490906,0.476970613002777,,3.78769373893738,1.25117433071136,0.0,0.095069095492363,,328.918426513672,3.3650438785553,14.0,0.0,8.0,2.30453038215637,1.89999997615814,,3.38403940200806,0.0,,0.210716232657433,0.577350258827209,1.4267463684082,1.0,0.939196586608887,0.0,,0.0,1.30473780632019,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,26.0200004577637,0.0,,0.0,0.0,62.0,0.0,0.0,0.901000022888184,,0.666666686534882,0.0,,0.0,0.0,,1.0,0.0277777779847383,0.0,,8.0,0.0475345477461815,1.0,6.0,0.583696901798248,0.0,0.0,,0.0,0.0,,0.34376448392868,0.33108514547348,0.0468066595494747,16.0727424621582,6.30231332778931,10.1179227828979,0.0,0.0,0.0,0.00166071439161897,14.2358455657959,26.02,0.816496610641479,0.0,,8.0,11.2358455657959,0.760079681873322,,,4.11792278289795,411.37646484375,6.0,,0.0,1.13807117938995,,,436.046875,0.285207271575928,58.6233940124512,,513.993774414062,0.0,0.51353257894516,206.255401611328,1.0,0.0,,0.0,341.955291748047,0.0,34.1717338562012,0.0,91.2741775512695,,0.0,0.0,0.0410009883344173,0.0,,-0.0123502882197499,,0.0,0.0,-0.00201437715440989,11.6173505783081,6.0,,-0.0010634494246915,,0.0,2.0,0.0,6.31680250167847,-0.0180799681693316,0.0,,,0.333333343267441,6.0,0.0,0.0,0.0,0.0,0.575399994850159,0.0,,,58.0,0.0,36.0,4.0,0.0,121.525997161865,,0.329329013824463,10.9352178573608,0.259733587503433,145.794570922852,0.316126346588135,,-85.8647689819336,0.0,,,0.0,-17.7794532775879,,4.0,,35.8644,1.85316288471222,,
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,14.0,0.0,132.098602294922,0.0,1.76222217082977,4.0,0.0,0.126888826489449,0.0,0.0,22.68,0.0,12.0,0.0,6.76,35.5990028381348,0.0,41.0,0.356851041316986,28.786205291748,0.0,0.0,29.4478054046631,0.0,1.0,0.239439532160759,0.0,0.0,0.0,0.266666666666667,-0.386977314949036,27.5448474884033,0.0,0.292304009199142,0.0,-0.0170372109860182,0.0,0.0,22.6800003051758,0.287457466125488,4.579,131.325241088867,0.0,12.0,0.22488921880722,-212.245193481445,0.0,0.0,0.0,6.76000022888184,-9.34438800811768,0.0,0.0,3.0,0.0,21.0,0.459863603115082,15.3023872375488,0.0,0.0,0.0761179253458977,0.0,8.0,0.0,417.144104003906,28.0,12.8652935028076,17.0596866607666,15.9949216842651,138.0,0.0,9.9068489074707,66.9990005493164,0.0,0.0206625070422888,674.179870605469,7.11527252197266,2725.02001953125,-0.344497978687286,563.261291503906,0.0,20.8977546691895,4.7902660369873,910.33154296875,5.54172658920288,3.34842014312744,28.2178192138672,0.0,5.80735492706299,11.9932527542114,19.7693748474121,2.30556273460388,0.967082679271698,0.496205627918243,0.0,13.6858720779419,1.24837327003479,0.0,1.23510336875916,0.0,725.284790039062,11.5511894226074,57.0,0.767329394817352,30.0,9.24487113952637,4.09999990463257,0.0,22.2874908447266,0.0,0.0,0.0467898212373257,1.35956633090973,7.76180648803711,1.0,0.979337513446808,0.0,0.0,0.0,6.39319515228271,0.454280138015747,1.0,0.0,0.224513411521912,4.03773736953735,6.99716281890869,0.5,0.0,0.0,0.0,3.02909231185913,2.81658959388733,0.0,0.0,0.0,1.0,0.0,12.4700002670288,0.0,0.0,1.0,0.0,2141.0,0.0,0.0,6.34200000762939,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0919278040528297,0.0,0.0,30.0,0.0573041327297688,0.0,18.0,0.76056045293808,0.0,0.0,0.0,1.0,0.0,0.0,1.22920250892639,13.3006086349487,0.0381019562482834,29.1344566345215,0.264865815639496,31.1627388000488,0.0,1.0,8.0,0.0639764741063118,40.1624603271484,13.67,2.9704258441925,0.0,0.0,30.0,42.2176513671875,5.04136896133423,0.0,0.0,44.1624603271484,2078.65356445312,18.0,0.0,0.0,7.260573387146,0.0,0.0,2396.72265625,0.78515750169754,385.935485839844,0.0,3232.0029296875,0.0,0.212925404310226,1196.92199707031,1.0,0.0,0.0,2.0,3515.61865234375,0.0932265371084213,40.8353614807129,0.0,3506.79736328125,0.0,0.0,0.0,0.246040821075439,0.0,1.0,-0.140002518892288,0.0,0.0,0.0,-0.0517990402877331,288.150451660156,15.0,0.0,0.134300261735916,0.0,0.0,4.0,1.0,123.332458496094,-0.0798024237155914,0.0,0.0,0.0,6.53404712677002,18.0,6.0,0.0,5.0,0.0,3.6470000743866,0.0,0.0,0.0,644.0,0.0,138.0,13.0,3.0,342.291991233826,0.0,1.40484130382538,2.09810042381287,1.96607422828674,177.325836181641,2.39179992675781,0.0,-286.590423583984,0.0,0.0,0.0,3.0,-12.6175403594971,0.0,14.0,0.0,120.8397,3.4951331615448,0.0,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,7.0,1.0,10.1050996780396,0.0,1.5642288417439e-05,0.0,0.0,0.235027208924294,0.0,0.0,10.0833333333333,0.0,4.296875,0.0,2.77777777777778,7.68003511428833,0.0,15.0,0.323728024959564,3.30192732810974,0.0,0.0,7.06555128097534,0.0,0.0,0.548040986061096,0.0,0.0,0.0,0.166666666666667,-0.545695245265961,7.48550462722778,0.0,0.50737726688385,0.0,-0.0876743793487549,0.0,0.0,10.0833330154419,0.0833333358168602,0.4815,81.7739028930664,0.0,4.296875,0.0962250456213951,-81.4238891601562,1.0,1.0,0.0,2.77777767181396,-13.0820064544678,0.0,0.0,0.0,0.0,12.0,0.270067512989044,122.709053039551,0.0,0.0,0.266848087310791,0.0,2.0,0.0,67.437385559082,12.0,8.03500938415527,5.92857313156128,16.016996383667,56.0,0.0,3.08785343170166,19.9619655609131,0.0,0.317669689655304,67.1487350463867,2.10913634300232,157.050003051758,-0.331090569496155,174.582168579102,0.0,7.90373754501343,1.32507383823395,173.834915161133,3.52197456359863,0.725723266601562,20.4612274169922,0.0,4.58496236801147,11.9989995956421,9.13782787322998,0.427226692438126,0.726398885250092,0.494497716426849,0.0,5.60906076431274,1.27194249629974,0.0,0.191228032112122,0.0,263.569702148438,5.16289377212524,17.0,0.0700797289609909,12.0,3.70211458206177,1.67999994754791,0.0,5.72619199752808,0.0,0.0,0.291860789060593,1.0,2.47831320762634,3.0,0.682330310344696,0.0,0.0,0.0,1.65307700634003,0.0,2.0,0.0,0.333333343267441,1.18122553825378,0.0,0.428571432828903,0.0,0.0,0.0,0.829344630241394,0.0,0.0,0.0,0.0,0.0,0.0,71.4400024414062,0.0,1.0,1.0,0.0,206.0,0.0,0.0,1.91999995708466,0.0,0.75,0.0,0.0,0.0,0.0,0.0,2.0,0.0277777779847383,0.0,0.0,12.0,0.0263114888221025,0.0,6.0,0.451959013938904,0.0,0.0,0.0,0.0,0.0,0.0,0.450024515390396,0.0820249617099762,0.0529701076447964,15.4578638076782,3.91009569168091,13.9373016357422,0.0,0.0,2.0,2.08967730941367e-06,19.2096767425537,85.95,2.0808801651001,0.0,0.0,12.0,17.989107131958,2.0483078956604,0.0,0.0,12.8229207992554,466.31787109375,6.0,0.0,0.0,1.94267082214355,0.0,0.0,519.428588867188,0.240780279040337,-37.1144332885742,0.0,659.110595703125,0.0,0.329093456268311,384.625396728516,1.0,0.0,1.0,1.0,567.530517578125,0.0276371147483587,54.3279800415039,0.0,319.958770751953,0.0,0.0,0.0,0.253664493560791,0.0,0.0,-0.106612525880337,0.0,0.0,0.0,0.00391872506588697,17.5598526000977,5.0,0.0,0.0082709826529026,0.0,1.30139529705048,2.0,0.0,10.0741910934448,0.0267272628843784,0.0,0.0,0.0,1.31037068367004,6.0,3.0,0.0,1.0,0.0,-0.286399990320206,0.0,0.0,0.0,126.0,1.0,56.0,6.0,0.0,162.079996109009,3.0,0.410175681114197,9.19413566589355,0.351632565259933,211.696594238281,0.284123659133911,0.0,-210.790481567383,0.0,0.0,0.0,0.0,-33.8667526245117,0.0,4.0,0.0,40.281,1.75929725170135,0.0,0.0
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,3.0,2.0,18.5485000610352,0.0,2.56277835433139e-05,3.0,0.0,0.257250756025314,0.0,0.0,5.0,0.0,2.25,0.0,4.0,5.46603488922119,0.0,2.0,0.307056963443756,0.0,0.0,0.0,1.0,0.0,0.0,0.426812797784805,0.0,0.0,0.0,0.25,-0.315205067396164,3.87519717216492,0.0,0.524428069591522,0.0,-0.0757789760828018,0.0,0.0,5.0,0.0,0.7077,40.8241539001465,0.0,2.25,0.0,-30.1490001678467,0.0,2.0,0.0,4.0,-7.24817132949829,0.0,0.0,0.0,0.0,5.0,0.601507782936096,88.9972381591797,0.0,0.0,0.179498732089996,0.0,1.0,0.0,54.8246955871582,5.0,5.97241115570068,2.73167061805725,15.9979419708252,16.0,0.0,1.17053020000458,10.515965461731,0.0,0.287764132022858,40.488525390625,0.589364528656006,61.0200004577637,-0.368199169635773,177.270446777344,0.0,6.55983018875122,0.193349167704582,130.915802001953,4.28852653503418,0.0,21.2105884552002,0.0,3.32192802429199,11.9965486526489,4.28445720672607,0.0,0.63344931602478,0.58381861448288,0.0,2.27005553245544,1.7097544670105,0.0,0.0,0.0,220.27424621582,1.80209517478943,10.0,0.0,4.0,0.816496610641479,1.57000005245209,0.0,2.8782742023468,0.0,0.0,0.297137260437012,0.40824830532074,0.0,2.0,0.712235867977142,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,44.0800018310547,0.0,0.0,2.0,1.0,18.0,0.0,0.0,0.617999970912933,0.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.573187172412872,0.0,0.0,0.0,0.0,0.0,0.0,0.423303842544556,0.269568651914597,0.0685824230313301,6.13445711135864,6.83621644973755,4.49827718734741,1.0,0.0,1.0,6.61328476780909e-06,5.0517430305481,44.08,0.40824830532074,0.0,0.0,4.0,2.49827718734741,0.0,0.0,0.0,0.0,132.293151855469,0.0,0.0,0.0,0.0,0.0,0.0,115.714317321777,0.0645497217774391,45.2694244384766,0.0,99.756103515625,0.0,0.467325210571289,228.39973449707,1.0,0.0,1.0,1.0,42.8644485473633,0.0,44.6468620300293,1.0,0.0,0.0,0.0,0.0,0.0985980704426765,0.0,0.0,-0.054764349013567,0.0,0.0,0.0,0.00663221720606089,6.74471426010132,1.0,0.0,-0.00116690469440073,0.0,0.0,0.0,0.0,2.86944341659546,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.519200026988983,0.0,0.0,0.0,19.0,0.0,16.0,2.0,0.0,66.0389986038208,0.0,0.0456435456871986,13.056022644043,0.0,132.001022338867,0.0,0.0,-97.4839324951172,0.0,0.0,0.0,0.0,-23.4362754821777,0.0,0.0,0.0,20.5525,0.996897459030151,0.0,0.0
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,,5.0,0.0,31.4006996154785,,0.737552106380463,0.0,0.0,0.30475652217865,,,7.11111111111111,0.0,3.2396694214876,1.0,1.70414201183432,14.7364835739136,,10.0,0.169474750757217,3.96540641784668,0.0,,2.14913988113403,0.0,1.0,0.147624477744102,0.0,0.0,0.0,0.111111111111111,-0.0682013854384422,5.42541933059692,,0.486694008111954,0.0,-0.0173224881291389,0.0,,7.11111116409302,0.0833333358168602,1.4801,17.7172470092773,0.0,3.23966932296753,0.142258897423744,-8.1852331161499,0.0,0.0,0.0,1.70414197444916,-2.07896971702576,1.0,,2.0,0.0,3.0,0.433074533939362,0.0,,,0.173909738659859,0.0,1.0,0.0,102.298400878906,9.0,8.08025741577148,5.7084527015686,16.0168170928955,40.0,,3.44259929656982,21.5635166168213,0.0,0.0,47.2610816955566,2.58952522277832,369.029998779297,-0.275120794773102,295.290802001953,,3.10502457618713,1.87278091907501,136.422103881836,3.34796524047852,1.20425724983215,8.96284961700439,,4.16992521286011,11.9989995956421,6.69023466110229,0.766185581684113,0.526622474193573,0.527681648731232,,4.3425350189209,1.44745016098022,1.0,0.223913550376892,,346.432739257812,3.43006896972656,21.0,0.0524377413094044,9.0,2.81349611282349,1.78999996185303,0.0,3.0344352722168,0.0,,0.104547642171383,0.402368932962418,1.99955224990845,3.0,1.0,0.0,,0.0,1.20977282524109,0.0,3.0,0.0,0.117851130664349,0.469913214445114,1.3731781244278,0.400000005960464,1.0,0.0,0.0,0.176776692271233,1.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,86.0,0.0,0.0,1.27799999713898,,0.666666686534882,0.0,0.0,0.0,0.0,,1.0,0.0645497217774391,0.0,,9.0,0.0934172347187996,0.0,0.0,0.852375507354736,0.0,0.0,,0.0,0.0,,0.393790990114212,0.931804060935974,0.0258718300610781,10.4944448471069,1.4801971912384,10.2458248138428,0.0,0.0,1.0,0.135943800210953,12.3843927383423,32.67,1.06903564929962,0.0,,9.0,11.3289251327515,1.40829122066498,,,6.16246128082275,398.915283203125,0.0,,0.0,1.30473780632019,,0.0,430.057098388672,0.264223843812943,244.148834228516,,518.270385742188,0.0,0.346630871295929,160.049285888672,1.0,0.0,0.0,0.0,402.396820068359,0.0577350258827209,14.9639263153076,0.0,145.331512451172,,0.0,0.0,0.0560911558568478,0.0,1.0,-0.0289624854922295,,0.0,0.0,0.0252738296985626,17.6006679534912,0.0,,-0.0169413592666388,,0.0,0.0,4.0,8.474778175354,-0.00701768137514591,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,-0.965300023555756,0.0,0.0,,67.0,0.0,40.0,4.0,1.0,116.078997612,1.0,0.570301592350006,1.53136825561523,0.625612914562225,51.1419525146484,0.617442071437836,,-23.6271934509277,0.0,0.0,,4.0,-6.00107717514038,,0.0,,33.5942,1.65343189239502,0.0,
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,4.0,0.0,22.2698993682861,0.0,0.142684757709503,4.0,0.0,0.178401812911034,0.0,0.0,5.0,0.0,4.0,0.0,4.0,7.51724195480347,0.0,2.0,0.340705633163452,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.329015552997589,0.0,0.0,0.0,0.25,-0.149857968091965,4.19776010513306,0.0,0.433073997497559,0.0,-0.0552502349019051,0.0,0.0,5.0,0.0,0.7614,40.8477020263672,0.0,4.0,0.0,-18.6050586700439,0.0,1.0,0.0,4.0,-6.85938739776611,0.0,0.0,1.0,0.0,4.0,0.181818515062332,54.1952781677246,0.0,0.0,0.22631847858429,0.0,1.0,0.0,83.303581237793,5.0,5.93626642227173,3.14029908180237,16.0059242248535,14.0,0.0,1.4797191619873,11.8427581787109,0.0,0.153810456395149,37.9425964355469,0.661866188049316,80.0100021362305,-0.382151693105698,236.422088623047,0.0,6.22327661514282,0.271017521619797,107.684074401855,3.37411117553711,0.0785674229264259,17.6621475219727,0.0,3.32192802429199,11.988787651062,4.12132024765015,0.0,0.717680096626282,0.58622819185257,0.0,2.41421365737915,1.20112073421478,0.0,0.0,0.0,298.155792236328,1.35355341434479,11.0,0.0,4.0,0.70710676908493,1.78999996185303,0.0,3.30618715286255,0.0,0.0,0.312191158533096,0.0,0.353553384542465,1.0,0.846189558506012,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.816999971866608,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.670984447002411,0.0,0.0,0.0,0.0,0.0,0.0,0.305615842342377,0.369907230138779,0.0501265600323677,5.77446889877319,21.0792255401611,4.33209180831909,0.0,0.0,1.0,0.0339906886219978,3.33209204673767,17.07,0.0,0.0,0.0,4.0,2.33209204673767,0.0,0.0,0.0,1.33209192752838,131.091705322266,0.0,0.0,0.0,0.0,0.0,0.0,110.655799865723,0.0,120.493110656738,0.0,79.1377639770508,0.0,0.654359757900238,160.486679077148,1.0,0.0,0.0,0.0,44.8993453979492,0.0,37.1296272277832,0.0,17.0717945098877,0.0,0.0,0.0,0.138594746589661,0.0,0.0,-0.0584019608795643,0.0,0.0,0.0,-0.0156823098659515,7.60560369491577,2.0,0.0,0.0135728493332863,0.0,0.0,0.0,0.0,3.05456137657166,-0.00878595560789108,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.608200013637543,0.0,0.0,0.0,24.0,0.0,14.0,3.0,1.0,64.0429983139038,1.0,0.0,35.4632110595703,0.0,115.928985595703,0.0,0.0,-52.8026161193848,0.0,0.0,0.0,0.0,-19.4674797058105,0.0,0.0,0.0,20.878,0.74888801574707,0.0,0.0
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,0.0,10.0,4.0,80.3808975219727,0.0,1.55899429321289,2.0,0.0,0.419183641672134,0.0,0.0,15.8790170132325,0.0,7.51300728407908,0.0,3.50459707950243,29.6997604370117,0.0,32.0,0.104303866624832,9.47962951660156,0.0,0.0,13.6788063049316,0.0,0.0,0.256283342838287,0.0,0.0,0.0,0.217391304347826,-0.510866403579712,14.3803806304932,0.0,0.37979194521904,0.117851130664349,-0.040891420096159,0.0,0.0,15.8790168762207,0.283505767583847,1.7829,97.9563980102539,0.0,7.51300716400146,0.469534516334534,-195.262924194336,0.0,0.0,0.0,3.50459718704224,-15.6294841766357,2.0,0.0,4.0,0.0,6.0,0.278059601783752,69.0292282104492,0.0,0.0,0.163799896836281,0.0,5.0,3.0,284.262756347656,21.0,11.4243593215942,12.3026914596558,15.9949207305908,108.0,0.0,7.54860019683838,48.0382385253906,0.0,0.11165463924408,566.6396484375,5.38460636138916,1696.06005859375,-0.380959630012512,459.794464111328,0.0,18.7948703765869,4.1639347076416,916.538513183594,4.85898208618164,3.17136979103088,30.4006652832031,0.0,5.39231729507446,11.8500003814697,14.6564893722534,2.19632315635681,0.738762736320496,0.374331831932068,0.0,10.3088617324829,1.03218340873718,3.0,1.35950696468353,0.0,549.209533691406,8.69318008422852,44.0,0.851256906986237,23.0,7.49593687057495,2.45000004768372,0.0,6.79336595535278,0.0,0.0,0.0950322076678276,0.946699976921082,6.51443958282471,4.0,0.88834536075592,0.0,0.0,0.0,5.20581722259521,0.0,5.0,1.04004192352295,0.330933094024658,3.68484306335449,1.62232732772827,0.5,1.88988161087036,0.0,0.0,2.71211409568787,0.791184723377228,0.0,0.0,0.0,2.0,0.0,,0.0,0.0,2.0,0.0,890.0,0.0,0.0,1.74800002574921,0.0,1.0,0.0,1.0,0.0456435456871986,0.0,0.0,6.0,0.102765679359436,0.0,0.0,23.0,0.146612524986267,0.0,16.0,0.743716657161713,0.0,0.0,0.0,0.0,0.0,0.0,1.48249936103821,0.159280806779861,0.0491730161011219,23.5744094848633,2.28941249847412,25.3536548614502,1.0,0.0,5.0,0.108411200344563,34.6274223327637,79.06,2.72936582565308,0.0,0.0,23.0,35.0462913513184,4.92220067977905,0.0,0.0,35.5445671081543,1481.61572265625,6.0,0.0,0.0,7.37294006347656,0.0,0.0,1754.67114257812,0.510628163814545,301.350189208984,0.0,2478.02001953125,0.0,0.191077455878258,1232.3759765625,1.0,0.0,0.0,1.0,2536.02905273438,0.126998826861382,55.6813278198242,0.0,2326.89965820312,0.0,0.0,0.0,0.397951990365982,1.04004192352295,1.0,-0.272665917873383,0.0,0.5,0.0,0.121181190013885,139.161056518555,5.0,0.0,-0.0286766160279512,0.0,0.0,1.0,2.0,60.9390144348145,-0.144483238458633,0.0,0.0,0.0,5.45069169998169,6.0,5.0,0.0,1.0,0.0,-0.399100005626678,1.0,0.0,0.0,344.0,0.0,108.0,9.0,1.0,266.198994636536,0.0,1.31613075733185,2.34535932540894,2.08294653892517,158.444290161133,2.62883520126343,0.0,-315.83740234375,0.0,0.0,0.0,4.0,-25.2806606292725,0.0,5.0,0.0,78.8254,6.02802038192749,0.0,0.0
-InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,0.0,8.0,0.0,83.9619979858398,0.0,1.33384573459625,2.0,0.0,0.35393363237381,0.0,0.0,14.409972299169,0.0,7.55555555555556,0.0,4.89795918367347,28.3309326171875,0.0,20.0,0.154804155230522,12.4890584945679,0.333333343267441,0.0,7.41553068161011,0.0,0.0,0.309605836868286,0.0,0.0,0.0,0.315789473684211,-0.367592692375183,12.5446939468384,0.0,0.332402288913727,0.144337564706802,-0.0241999309509993,0.0,0.0,14.4099721908569,0.20412415266037,1.2942,95.506721496582,0.0,7.55555534362793,0.117851130664349,-113.394416809082,0.0,3.0,0.0,4.89795923233032,-7.46515655517578,2.0,0.0,3.0,0.0,7.0,0.492794930934906,17.7892684936523,0.0,0.0,0.109193965792656,0.0,6.0,0.0,212.971710205078,18.0,11.0121641159058,11.7291574478149,31.9720726013184,86.0,0.0,6.96557235717773,43.5090675354004,0.0,0.0320291705429554,252.859725952148,5.5243763923645,1138.0400390625,-0.310521334409714,383.45068359375,0.0,11.1881847381592,3.57835388183594,455.268127441406,5.79819917678833,2.44621133804321,20.1440696716309,0.0,5.16992521286011,11.9883604049683,12.7946825027466,1.49072480201721,0.704057514667511,0.491209864616394,0.0,8.75401973724365,1.31640708446503,0.0,0.856203496456146,0.0,537.619079589844,7.51555156707764,37.0,0.592931568622589,19.0,5.54213190078735,2.55999994277954,0.0,6.7708592414856,0.0,0.0,0.0917294695973396,0.945705771446228,4.37320184707642,2.0,0.967970848083496,0.0,0.0,0.0,3.15977072715759,0.5,3.0,0.0,0.0833333358168602,2.00300645828247,3.55669260025024,0.5,0.63245552778244,0.0,0.0,1.48198068141937,0.730296730995178,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,637.0,0.0,0.0,1.11800003051758,0.0,1.0,0.0,0.0,0.117851130664349,0.0,0.0,3.0,0.108178533613682,0.0,0.0,19.0,0.04837891086936,0.0,11.0,0.690394163131714,0.0,0.0,0.0,1.0,0.0,0.0,0.819699823856354,0.00760383997112513,0.0362689346075058,25.2077178955078,0.276937752962112,23.6690521240234,0.0,0.0,6.0,0.10632748156786,30.366455078125,48.81,1.6163843870163,0.0,0.0,19.0,23.4705638885498,2.26718401908875,0.0,0.0,24.8352375030518,1278.12426757812,11.0,0.0,0.0,2.79239320755005,0.0,1.0,1425.08203125,0.735766172409058,211.493026733398,0.0,1805.14111328125,0.0,0.259100258350372,659.432189941406,1.0,0.0,0.0,0.0,1563.89599609375,0.0288675129413605,33.5849113464355,0.0,1536.18835449219,0.0,0.0,0.0,0.261262387037277,0.0,2.0,-0.186852395534515,1.0,0.0,0.0,0.0463999025523663,97.6595687866211,6.0,0.0,0.0686743706464767,0.0,0.0,2.0,0.0,45.0160865783691,-0.135964602231979,0.0,0.0,0.0,0.333333343267441,11.0,7.0,0.0,0.0,0.0,0.0872000008821487,0.0,0.0,0.0,242.0,0.0,86.0,7.0,2.0,242.241996765137,0.0,1.02191007137299,2.18250370025635,1.19538700580597,171.957656860352,1.25268280506134,0.0,-204.164047241211,0.0,0.0,0.0,3.0,-13.4408435821533,0.0,7.0,0.0,79.4177,4.43998908996582,0.0,0.0
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,5.0,2.0,27.4314994812012,1.0,0.520087659358978,2.0,0.0,0.295676589012146,0.0,,9.0,0.0,4.83950617283951,1.0,3.55555555555556,9.38024234771729,,9.0,0.196352377533913,1.0,0.0,,0.816496610641479,0.0,0.0,0.427709370851517,0.0,0.0,0.0,0.5,-0.457501322031021,4.76327848434448,0.0,0.38401797413826,0.0,-0.102128274738789,1.0,,9.0,0.0,0.4321,53.2368087768555,0.0,4.83950614929199,0.0,-56.9449996948242,0.0,0.0,0.0,3.55555558204651,-12.7118644714355,0.0,0.0,2.0,0.0,6.0,0.404115289449692,124.137870788574,0.0,0.0,0.233528703451157,0.0,4.0,0.0,71.2327728271484,9.0,7.05300521850586,4.54206705093384,18.998405456543,34.0,0.0,2.16327667236328,14.7417583465576,0.0,0.351862251758575,76.1944732666016,1.21738076210022,124.059997558594,-0.334512084722519,201.905548095703,,6.69354248046875,0.639367640018463,215.969207763672,3.18545818328857,0.26545050740242,18.9724941253662,0.0,4.16992521286011,11.9989995956421,7.27602100372314,0.0554574131965637,0.729268014431,0.444084852933884,,4.21874380111694,1.23221814632416,0.0,0.0,,228.664596557617,3.20102000236511,15.0,0.0,8.0,2.12665247917175,1.12999999523163,0.0,2.83480095863342,0.0,,0.218265235424042,0.5,1.37965285778046,5.0,0.648137748241425,0.0,0.0,0.0,0.537457466125488,0.0,5.0,0.0,0.16666667163372,0.0,0.0,0.400000005960464,1.0,0.0,0.0,0.0,0.0,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,96.0,0.0,0.0,0.479000002145767,,0.666666686534882,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.572290599346161,0.0,0.0,0.0,1.0,0.0,,0.612153291702271,0.682110786437988,0.0537765324115753,13.1309461593628,3.20555686950684,10.3258867263794,1.0,0.0,4.0,0.109186917543411,12.1007270812988,76.75,1.08925569057465,0.0,0.0,8.0,12.0867547988892,1.20710682868958,,0.0,10.5847434997559,241.743118286133,0.0,0.0,0.0,0.804737865924835,0.0,0.0,245.457412719727,0.120710678398609,51.008617401123,0.0,265.988586425781,0.0,0.312691181898117,377.376800537109,1.0,0.0,1.0,1.0,222.952270507812,0.0158113874495029,55.0036010742188,0.0,127.536903381348,,0.0,0.0,0.266876935958862,0.333333343267441,1.0,-0.13503660261631,0.0,0.5,0.0,0.0543853454291821,13.0390672683716,0.0,0.0,-0.0157875139266253,,0.25,0.0,0.0,6.19933605194092,-0.126832947134972,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.825900018215179,0.0,0.0,0.0,63.0,0.0,34.0,4.0,0.0,129.049997329712,1.0,0.203561648726463,11.7190980911255,0.148143723607063,150.896926879883,0.0527002476155758,,-161.407608032227,0.0,0.0,0.0,2.0,-36.0311088562012,0.0,0.0,0.0,28.8315,1.40838980674744,0.0,0.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,5.0,10.0,0.0,93.4157028198242,0.0,1.69161534309387,2.0,0.0,0.20881924033165,0.0,0.0,15.39,0.0,6.18549346016647,0.0,3.98615916955017,11.9388628005981,0.0,28.0,0.225651398301125,8.69190216064453,0.0,0.0,15.6241292953491,0.0,0.0,0.628135502338409,0.0,2.30940103530884,0.0,0.15,-0.658474028110504,10.776068687439,0.0,0.495589077472687,0.0,-0.0630123019218445,5.0,0.0,15.3900003433228,0.16666667163372,6.4955,262.637084960938,0.0,6.18549346923828,0.262891709804535,-275.322296142578,0.0,0.0,0.0,3.98615908622742,-26.3468112945557,0.0,0.0,1.0,1.0,6.0,0.441266179084778,0.0,0.0,0.0,0.306619226932526,0.0,3.0,0.0,155.484619140625,19.0,13.3603820800781,13.3656196594238,34.9729804992676,98.0,0.0,7.34349346160889,41.5411376953125,0.0,0.0,162.994430541992,7.31953859329224,499.049987792969,-0.144389227032661,240.456253051758,0.0,10.2076559066772,3.8926100730896,252.07014465332,6.19721698760986,2.88878059387207,15.7860927581787,0.0,5.24792766571045,11.9985179901123,14.0436058044434,1.95020616054535,0.674894511699677,0.488753169775009,0.0,8.8760290145874,1.42560839653015,1.0,1.02205514907837,0.0,646.623291015625,8.93171310424805,28.0,0.878574252128601,20.0,6.13676261901855,2.45000004768372,0.0,6.83420276641846,0.0,0.0,0.265073329210281,2.37293410301208,5.08907318115234,0.0,1.0,0.0,0.0,0.288675129413605,4.08747339248657,0.0,0.0,0.0,0.38490018248558,2.3177433013916,0.0,0.5,0.0,0.0962250456213951,0.0,1.95164883136749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,678.0,0.0,0.0,4.05600023269653,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0555555559694767,0.0,0.0,20.0,0.095069095492363,0.0,12.0,0.371864497661591,0.0,0.0,0.0,0.0,0.0,0.0,0.389825314283371,23.1062870025635,0.0244131200015545,57.5637664794922,0.0,29.7586860656738,0.0,0.0,3.0,0.156978890299797,65.800422668457,0.0,3.20785856246948,0.0,0.0,20.0,47.5173721313477,5.42788887023926,0.0,0.0,55.3243217468262,1673.93530273438,12.0,0.0,0.0,7.53105354309082,0.0,0.0,1946.03723144531,2.48497605323792,-165.710800170898,0.0,2693.67822265625,0.420848786830902,0.124397866427898,677.854797363281,1.0,0.0,0.0,0.0,2666.55395507812,0.326477825641632,56.5313148498535,0.0,2458.00244140625,0.0,0.105212196707726,0.0,0.181655734777451,0.0,0.0,-0.0869998782873154,0.0,0.0,0.0,-0.0154476864263415,67.5369262695312,10.0,0.0,0.012772997841239,0.0,0.0,4.0,0.0,30.7460689544678,0.0449863858520985,0.0,0.0,0.0,3.34162521362305,12.0,5.0,1.99053585529327,2.0,0.0,4.80690002441406,1.0,0.0,0.0,290.0,0.0,98.0,9.0,0.0,345.418991088867,0.0,2.37673115730286,8.82912158966064,3.64608716964722,406.167053222656,4.33341360092163,0.0,-425.78466796875,0.0,0.0,0.0,0.0,-40.7452239990234,0.0,8.0,0.0,85.037,2.25025057792664,0.0,0.0
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.0,10.0,2.0,62.8157997131348,0.0,1.36022317409515,3.0,0.0,0.204955264925957,0.0,0.0,15.39,0.0,7.1358024691358,2.0,5.12,26.0073127746582,0.0,24.0,0.254086852073669,7.38071346282959,0.25,0.0,7.64750289916992,0.0,0.0,0.425545006990433,0.0,0.0,0.0,0.2,-0.943124830722809,11.0651187896729,0.0,0.436175614595413,0.0,-0.11734727025032,0.0,0.0,15.3900003433228,0.136082768440247,-1.8507,119.883644104004,0.0,7.13580226898193,0.368390560150146,-265.695129394531,0.0,4.0,0.0,5.11999988555908,-33.0588264465332,2.0,0.0,6.0,0.0,5.0,0.437188893556595,245.31657409668,0.0,0.0,0.283178865909576,0.0,4.0,0.0,161.834243774414,19.0,8.95776844024658,10.4495258331299,15.9979333877563,94.0,0.0,6.06146907806396,37.6366882324219,0.0,0.462189078330994,358.669219970703,4.61840295791626,954.080017089844,-0.347937911748886,304.904052734375,0.0,14.6857509613037,2.9039888381958,675.751281738281,4.39067077636719,2.15783953666687,27.6687126159668,0.0,5.24792766571045,11.994402885437,13.8280630111694,1.25642240047455,0.751900434494019,0.546134531497955,0.0,9.02487754821777,1.41949903964996,0.0,0.727217972278595,0.0,285.454467773438,8.4978551864624,35.0,0.359160959720612,20.0,5.77702951431274,1.78999996185303,0.0,7.43704175949097,0.0,0.0,0.118181943893433,1.56294882297516,5.39387178421021,6.0,0.537810921669006,0.0,0.0,0.0,3.32986688613892,0.0,6.0,0.100000001490116,0.0,2.39103484153748,0.0,0.5,0.872871577739716,0.0,0.0,1.06531405448914,0.0,0.0,0.0,0.0,4.0,0.0,,0.0,0.0,4.0,2.0,808.0,0.0,0.0,-1.40199995040894,0.0,1.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0500000007450581,0.0,0.0,20.0,0.0781284347176552,0.0,0.0,0.574454963207245,0.0,0.0,0.0,2.0,0.0,0.0,1.27315032482147,7.55260324478149,0.0521292798221111,23.5378284454346,0.799082517623901,22.9902210235596,0.0,0.0,4.0,0.12292892485857,32.2040863037109,108.2,2.09341287612915,0.0,0.0,20.0,28.5945777893066,3.94405841827393,0.0,0.0,25.8980331420898,983.791687011719,0.0,0.0,0.0,4.2277512550354,0.0,0.0,1103.51428222656,0.586748540401459,79.0370941162109,0.0,1424.59582519531,0.0,0.156540989875793,1176.33459472656,1.0,0.0,2.0,4.0,1278.39721679688,0.0,89.9532470703125,0.0,1029.44421386719,0.0,0.0,0.0,0.753251075744629,0.0,2.0,-0.441086739301682,0.0,0.0,0.0,-0.143017560243607,64.0737686157227,0.0,0.0,0.321773022413254,0.0,0.814325273036957,0.0,1.0,30.066951751709,0.0094056436792016,0.0,0.0,0.0,1.19055080413818,0.0,3.0,0.0,0.0,0.0,-2.74819993972778,0.0,0.0,0.0,328.0,0.0,94.0,9.0,0.0,252.144994735718,2.0,0.796075522899628,5.04212188720703,1.12242066860199,225.866973876953,1.01459801197052,0.0,-500.583343505859,0.0,0.0,0.0,7.0,-62.2845344543457,0.0,0.0,0.0,59.5068,2.26785445213318,0.0,0.0
-InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,11.0,0.0,68.3355026245117,0.0,0.879221975803375,2.0,0.0,0.172314301133156,,,15.0588235294118,0.0,6.80529300567108,1.0,5.0176,25.3148975372314,,22.0,0.323154807090759,5.03405094146729,0.0,,5.67068290710449,0.0,0.0,0.36912876367569,0.0,0.0,0.0,0.352941176470588,-0.455126613378525,13.850531578064,0.0,0.491323292255402,0.0,-0.0462913662195206,0.0,,15.0588235855103,0.0833333358168602,2.3943,95.4948196411133,0.0,6.80529308319092,0.125,-117.742744445801,0.0,0.0,0.0,5.01760005950928,-11.9757280349731,0.0,1.0,3.0,0.0,10.0,0.314500361680984,8.89737510681152,0.0,0.0,0.297354847192764,2.0,6.0,0.0,163.208450317383,17.0,11.0185842514038,10.1181449890137,31.9720726013184,80.0,0.0,5.75160121917725,35.2431030273438,0.0,0.0174928642809391,201.231979370117,4.45986843109131,689.070007324219,-0.275285065174103,320.879302978516,,7.36332750320435,2.84788918495178,395.63623046875,3.18716621398926,1.59837079048157,14.4768199920654,0.0,5.08746290206909,11.9989995956421,12.8889055252075,1.08890414237976,0.684820175170898,0.592255473136902,,7.95352554321289,1.39807915687561,0.0,0.694599032402039,,499.7314453125,7.35102558135986,31.0,0.265854060649872,17.0,5.33598804473877,1.78999996185303,0.0,10.5846652984619,0.0,,0.241118758916855,1.77216470241547,3.35594153404236,6.0,0.982507109642029,0.0,0.0,0.20412415266037,2.34169769287109,0.100000001490116,6.0,0.0,0.348461717367172,1.8101714849472,2.80282783508301,0.454545468091965,1.0,0.102062076330185,0.0,0.813965380191803,1.0433896780014,,0.0,,0.0,0.0,84.4199981689453,0.0,0.0,0.0,0.0,584.0,0.0,0.0,-0.549000024795532,,0.833333313465118,0.0,1.0,0.0,0.0,0.0,4.0,0.0277777779847383,0.0,,17.0,0.0518641658127308,0.0,6.0,0.63087123632431,0.0,0.0,0.0,0.0,0.0,,0.777848601341248,1.0442795753479,0.0284624453634024,26.9456043243408,0.339358627796173,27.9169006347656,0.0,0.0,6.0,0.0634792968630791,32.7131538391113,84.42,3.02018260955811,0.0,0.0,17.0,31.0499267578125,3.46236133575439,,,24.6576347351074,1035.41735839844,6.0,,0.0,3.5672926902771,,0.0,1144.435546875,0.728383183479309,133.129776000977,0.0,1516.41015625,0.0294996798038483,0.21465077996254,627.126708984375,1.0,0.0,0.0,0.0,1388.28503417969,0.0722591653466225,38.0219421386719,0.0,1052.51599121094,,0.00983322691172361,0.0,0.343363165855408,0.0,1.0,-0.219436481595039,0.0,0.0,0.0,0.107933767139912,72.727783203125,5.0,0.0,-0.00254242424853146,,0.650697648525238,2.0,0.0,36.6664962768555,-0.132783845067024,1.10520946979523,0.0,0.0,0.333333343267441,6.0,10.0,0.0,1.0,0.0,1.02190005779266,0.0,0.0,0.0,278.0,0.0,80.0,10.0,2.0,244.186996459961,3.0,1.08828043937683,1.60772180557251,1.03033792972565,187.749526977539,1.02750933170319,,-231.490509033203,0.0,0.0,0.0,2.0,-23.5451240539551,0.0,4.0,0.0,62.786,2.38664484024048,0.0,0.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,12.0,3.0,113.349899291992,0.0,0.331658512353897,0.0,0.0,0.206430405378342,0.0,0.0,23.6586888657648,0.0,8.859375,1.0,5.25777777777778,32.0613136291504,0.0,51.0,0.335088402032852,5.14318466186523,0.0,0.0,16.8899765014648,0.0,0.0,0.520677864551544,0.0,0.0,0.0,0.129032258064516,-1.27277863025665,24.6554737091064,0.0,0.487982630729675,0.0,-0.0829184278845787,0.0,0.0,23.6586894989014,0.184249803423882,3.9196,241.411102294922,0.0,8.859375,0.438664078712463,-590.120910644531,2.0,0.0,0.0,5.25777769088745,-38.444938659668,0.0,2.0,2.0,0.0,27.0,0.179504752159119,124.07453918457,0.0,0.0,0.315589606761932,4.0,4.0,1.0,222.236602783203,29.0,12.5949869155884,16.1585540771484,31.9735279083252,158.0,0.0,9.76940059661865,55.9626884460449,0.0,0.182216882705688,543.24951171875,7.93718481063843,1397.10998535156,-0.302008241415024,326.378479003906,0.0,18.1224937438965,5.3738808631897,797.820678710938,5.8050422668457,3.76346349716187,26.6148414611816,0.0,5.85798120498657,11.9989995956421,21.5601139068604,2.45148634910583,0.917129874229431,0.616818010807037,0.0,13.3918838500977,1.28430545330048,0.0,1.44286894798279,0.0,556.84228515625,14.1755037307739,45.0,0.678451597690582,31.0,10.2921543121338,2.23000001907349,0.0,19.2341766357422,0.0,0.0,0.120880961418152,4.23710632324219,8.5538911819458,7.0,0.817783117294312,0.0,0.0,0.577350258827209,6.80223226547241,0.25,9.0,1.0,1.18675184249878,5.13764667510986,2.21480870246887,0.5,0.0,0.235702261328697,0.0,3.03216218948364,4.14073944091797,0.0,0.0,0.0,1.0,0.0,166.960006713867,0.0,0.0,3.0,0.0,2232.0,0.0,0.0,-0.305999994277954,0.0,1.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0666533038020134,0.0,0.0,31.0,0.149838209152222,0.0,12.0,0.479322135448456,0.0,0.0,0.0,0.0,0.0,0.0,1.17168605327606,0.208209693431854,0.0390867739915848,47.3967666625977,0.0243045594543219,50.7024192810059,0.0,0.0,4.0,0.0134517187252641,62.9798011779785,172.62,6.72638320922852,0.0,0.0,31.0,68.0492248535156,10.4341831207275,0.0,0.0,68.7629470825195,2422.23681640625,12.0,0.0,0.0,14.8453550338745,0.0,0.0,2872.21655273438,1.46147859096527,-28.1598300933838,0.0,4249.3583984375,0.0646305605769157,0.11695221811533,1664.47705078125,1.0,0.0,2.0,3.0,4401.701171875,0.331916570663452,83.0753936767578,0.0,3871.34228515625,0.0,0.0186572354286909,0.0,0.590812921524048,0.0,0.0,-0.255143344402313,0.0,0.0,0.0,-0.0102330073714256,163.085418701172,12.0,0.0,0.0686078891158104,0.0,3.48670125007629,6.0,0.0,105.962226867676,-0.16289696097374,0.0,0.0,0.0,10.5928373336792,12.0,3.0,0.0,4.0,1.0,0.456299990415573,0.0,0.0,0.0,595.0,0.0,158.0,11.0,2.0,420.338994026184,5.0,2.60013604164124,2.40474104881287,3.38812446594238,354.538330078125,4.02681016921997,0.0,-866.656372070312,0.0,0.0,0.0,0.0,-56.4605484008789,0.0,6.0,0.0,103.472,5.08963918685913,0.0,0.0
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.0,20.0,1.0,164.028198242188,0.0,2.98032379150391,0.0,0.0,0.403928399085999,0.0,0.0,33.884214910454,0.0,14.6319444444444,0.0,6.43681025275899,63.8826942443848,0.0,86.0,0.105580762028694,8.723801612854,0.0,0.0,35.1200637817383,0.0,1.0,0.199548572301865,0.0,0.0,0.0,0.204081632653061,-0.753136873245239,24.4361095428467,0.0,0.489380896091461,0.0785674229264259,-0.0462669841945171,0.0,0.0,33.8842163085938,0.492096543312073,4.3232,189.905197143555,0.0,14.6319446563721,1.11555051803589,-716.740783691406,0.0,2.0,0.0,6.43681001663208,-44.0310897827148,3.0,0.0,2.0,0.0,12.0,0.368728578090668,144.066299438477,0.0,0.0,0.293956637382507,0.0,10.0,1.0,761.768859863281,44.0,11.7665977478027,26.1625347137451,16.0029983520508,242.0,0.0,15.1527910232544,95.503303527832,0.0,0.147678852081299,2875.0703125,12.0831289291382,6389.10986328125,-0.377371728420258,780.870666503906,0.0,38.4554862976074,10.2356986999512,2947.16430664062,4.87895727157593,8.27141380310059,39.4197807312012,0.0,6.45943164825439,11.8999996185303,31.1202278137207,6.66730976104736,0.817197859287262,0.583633184432983,0.0,21.3451309204102,1.44174265861511,8.0,4.74426651000977,0.0,831.471496582031,18.8552913665771,86.0,3.51129913330078,49.0,17.5771636962891,3.88000011444092,0.0,11.5853471755981,0.0,0.0,0.0778286159038544,2.90588569641113,15.3319873809814,9.0,0.852321147918701,0.0,0.0,0.0,13.3397436141968,1.42058408260345,9.0,0.0,0.862055361270905,10.1862277984619,6.86201000213623,0.5,0.333333343267441,0.0,0.0,8.09396457672119,13.6887922286987,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,6905.0,2.85762429237366,0.0,2.32800006866455,0.0,1.0,0.0,7.0,0.0416666679084301,0.0,0.0,7.0,0.277948379516602,0.0,0.0,49.0,0.577194035053253,0.0,16.0,0.800451397895813,0.0,0.0,0.0,1.0,0.0,0.0,3.02106618881226,2.50493931770325,0.0404082536697388,51.6901969909668,0.117485038936138,55.1443977355957,0.0,0.0,10.0,0.121963925659657,80.19189453125,118.98,8.21538829803467,0.0,0.0,49.0,97.4848098754883,14.295521736145,0.0,0.0,100.837020874023,3337.4853515625,12.0,0.0,0.0,21.8372764587402,0.0,0.0,4110.49462890625,1.58789002895355,586.203430175781,0.0,6235.69482421875,0.0,0.0999284163117409,3681.8779296875,1.0,0.0,0.0,2.0,7023.44287109375,0.381899982690811,84.5549774169922,0.0,6674.39990234375,0.0,0.0,0.0,1.4899822473526,0.0,1.0,-0.841692209243774,0.0,0.0,0.0,0.0111943371593952,543.541076660156,10.0,0.0,0.250449061393738,0.0,0.142857149243355,7.0,7.0,178.297637939453,-0.383525460958481,2.34948968887329,0.0,0.0,28.4149227142334,12.0,4.0,0.0,2.0,0.0,-1.58270001411438,4.0,0.0,0.0,1423.0,0.0,242.0,19.0,6.0,568.367985725403,2.0,4.12657165527344,1.00458431243896,6.64595460891724,194.667190551758,9.32569599151611,0.0,-734.713500976562,0.0,0.0,0.0,5.0,-45.135196685791,0.0,5.0,0.0,159.4301,9.87043857574463,0.0,0.0
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,6.0,0.0,2.88579988479614,0.0,0.118865594267845,0.0,0.0,0.389760434627533,0.0,0.0,9.55102040816327,0.0,4.02216066481994,0.0,1.92,9.1352424621582,0.0,19.0,0.195953905582428,6.28816270828247,0.0,0.0,8.30252838134766,0.0,0.0,0.493363291025162,0.0,0.0,0.0,0.0714285714285714,-0.365817219018936,7.60284948348999,0.0,0.54395717382431,0.0,-0.0510029308497906,0.0,0.0,9.55102062225342,0.151374712586403,2.6662,80.8259735107422,0.0,4.02216053009033,0.24254684150219,-59.9305458068848,0.0,1.0,0.0,1.91999995708466,-8.35563087463379,1.0,0.0,0.0,0.0,13.0,0.105263248085976,15.1974544525146,0.0,0.0,0.210926845669746,0.0,1.0,0.0,83.0005111694336,13.0,9.18885517120361,6.67502546310425,15.9959211349487,66.0,0.0,3.76991963386536,23.6447582244873,0.0,0.037547305226326,61.5429153442383,2.60936951637268,244.039993286133,-0.223802909255028,205.063659667969,0.0,5.33822584152222,1.8081157207489,152.049850463867,3.77670311927795,1.23543560504913,13.1887884140015,0.0,4.70043992996216,11.8500003814697,9.25914859771729,0.799857139587402,0.84527325630188,0.585019469261169,0.0,6.2876935005188,1.23423993587494,0.0,0.350372791290283,0.0,389.557403564453,5.54716634750366,19.0,0.180684030056,14.0,4.48649168014526,2.00999999046326,0.0,4.5206937789917,0.0,0.0,0.205504924058914,0.772165536880493,3.81595873832703,3.0,0.962452709674835,0.0,0.0,0.0,3.07484126091003,0.0,1.0,0.0,0.259679704904556,1.70910620689392,0.0,0.5,0.333333343267441,0.0,2.0,1.1527236700058,0.0,0.0,0.0,0.0,0.0,0.0,58.7099990844727,0.0,1.0,0.0,0.0,226.0,0.0,0.0,2.7039999961853,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0455728359520435,0.0,0.0,14.0,0.0585863515734673,0.0,11.0,0.506636738777161,0.0,0.0,0.0,0.0,0.0,0.0,0.375659137964249,0.00217155995778739,0.0325846336781979,15.2689142227173,0.969427943229675,15.6054878234863,0.0,0.0,1.0,0.015634348616004,21.2695789337158,58.71,1.88458144664764,0.0,0.0,14.0,21.5192813873291,3.02254009246826,0.0,0.0,18.100040435791,666.318420410156,10.0,0.0,0.0,4.2090048789978,0.0,1.0,774.993591308594,0.241052553057671,5.372483253479,0.0,1048.83264160156,0.0,0.341547966003418,300.116149902344,1.0,0.0,0.0,0.0,976.756591796875,0.0438259430229664,33.8324737548828,0.0,624.944458007812,0.0,0.0,0.0,0.142294719815254,0.0,0.0,-0.0293789822608232,0.0,0.0,0.0,-0.048154354095459,23.4809036254883,7.0,0.0,-0.031903263181448,0.0,0.5,1.0,0.0,14.2857160568237,0.0678850933909416,0.0,0.0,0.0,2.38110160827637,11.0,3.0,0.0,1.0,0.0,-0.0465999990701675,0.0,0.0,0.0,130.0,1.0,66.0,5.0,0.0,168.110996246338,2.0,0.520524203777313,5.19065952301025,0.691280603408813,199.691177368164,0.74322247505188,0.0,-148.066284179688,0.0,0.0,0.0,0.0,-20.643684387207,0.0,6.0,0.0,50.565,2.96328997612,0.0,0.0
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0,8.0,1.0,56.2779998779297,0.0,1.3691189289093,0.0,0.0,0.303088426589966,0.0,0.0,14.0625,0.0,6.07438016528926,2.0,3.02972651605232,22.1388988494873,0.0,24.0,0.163205921649933,0.0,0.908560276031494,0.0,1.31037068367004,0.0,0.0,0.298611283302307,0.0,0.0,0.0,0.3125,-0.406055897474289,9.37943172454834,0.0,0.484957128763199,0.0962250456213951,-0.0471607260406017,0.0,0.0,14.0625,0.207336157560349,0.2911,62.107234954834,0.0,6.07438039779663,0.325655966997147,-84.4542999267578,0.0,1.0,0.0,3.02972650527954,-9.80881309509277,1.0,0.0,1.0,0.0,5.0,0.530500710010529,31.4525699615479,0.0,0.0,0.244878560304642,0.0,5.0,1.0,145.879653930664,16.0,10.1422567367554,9.3226203918457,16.0169353485107,76.0,0.0,4.63138246536255,30.6611022949219,0.0,0.0689664930105209,198.369232177734,3.60772609710693,660.090026855469,-0.285696804523468,319.872375488281,0.0,6.66522455215454,2.54956436157227,434.967010498047,3.36930584907532,1.63103926181793,14.6149320602417,0.0,5.0,11.9989995956421,12.2925291061401,0.963005125522614,0.654807567596436,0.490204840898514,0.0,7.52327442169189,1.50566267967224,2.0,0.418779164552689,0.0,424.603210449219,6.42602014541626,30.0,0.126004993915558,16.0,5.63028907775879,1.24000000953674,0.0,5.16751575469971,0.0,0.0,0.180019900202751,1.14675068855286,3.88811731338501,8.0,0.931033492088318,0.0,0.0,0.0,2.60127210617065,0.56462162733078,9.0,0.669432938098907,0.420386165380478,1.55459427833557,0.877205312252045,0.5,3.39886260032654,0.0,0.0,0.682538628578186,3.22147059440613,0.0,0.0,0.0,0.0,0.0,100.230003356934,0.0,0.0,0.0,0.0,421.0,0.0,0.0,-0.568000018596649,0.0,1.0,0.0,0.0,0.0527046285569668,0.0,0.0,5.0,0.102627165615559,0.0,0.0,16.0,0.118362203240395,0.0,5.0,0.701388716697693,0.0,0.0,0.0,0.0,0.0,0.0,0.953758358955383,0.221652641892433,0.0320463664829731,20.4833354949951,0.0,19.6546669006348,0.0,0.0,5.0,0.145970344543457,26.2081336975098,100.23,3.12885117530823,0.0,0.0,16.0,29.5089302062988,4.68413591384888,0.0,0.0,29.5326690673828,808.434020996094,0.0,0.0,0.0,6.26792860031128,0.0,0.0,934.981872558594,0.599820077419281,183.68896484375,0.0,1293.40844726562,0.0,0.209897622466087,620.151184082031,1.0,0.0,0.0,1.0,1214.99877929688,0.139883130788803,36.1228561401367,0.0,1040.77014160156,0.0,0.0,0.0,0.419948488473892,0.0,3.0,-0.250089645385742,0.0,0.0,0.0,0.109493851661682,55.1493263244629,0.0,0.0,-0.0859729424118996,0.0,0.520020961761475,0.0,1.0,25.6572685241699,0.0367477238178253,0.0,0.0,0.0,2.38110160827637,0.0,6.0,0.0,0.0,0.0,-0.470800012350082,0.0,0.0,0.0,187.0,0.0,76.0,7.0,3.0,216.115996360779,3.0,1.22196280956268,1.4774968624115,1.53326094150543,136.183410644531,1.70128285884857,0.0,-185.184143066406,0.0,0.0,0.0,1.0,-21.5079231262207,0.0,0.0,0.0,55.2945,2.84279704093933,0.0,0.0
-InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,0.0,9.0,1.0,75.6056976318359,0.0,0.344310343265533,2.0,0.0,0.125405818223953,0.0,0.0,13.005,0.0,5.17479191438763,1.0,2.4,14.303277015686,0.0,29.0,0.389933615922928,7.31527996063232,0.0,0.0,17.4995098114014,0.0,0.0,0.379420399665833,0.0,0.0,0.0,0.05,-0.461262226104736,16.12744140625,0.0,0.406343549489975,0.0641500279307365,-0.0570744909346104,0.0,0.0,13.0050001144409,0.396968424320221,3.5059,104.971588134766,0.0,5.17479181289673,0.71921294927597,-127.614196777344,0.0,1.0,0.0,2.40000009536743,-15.7904005050659,0.0,0.0,1.0,0.0,17.0,0.136382028460503,121.484420776367,0.0,0.0,0.19425031542778,0.0,1.0,0.0,171.691421508789,18.0,10.1677846908569,9.8441276550293,15.9959230422974,98.0,0.0,5.69032859802246,36.4387245178223,0.0,0.230964407324791,208.725631713867,4.26361179351807,655.030029296875,-0.348250716924667,326.417205810547,0.0,12.7042417526245,3.00054216384888,396.826110839844,4.79007482528687,2.27241086959839,24.1531181335449,0.0,5.16992521286011,11.8500003814697,12.6983060836792,1.55821192264557,0.840208649635315,0.543290555477142,0.0,8.66470336914062,1.0860161781311,0.0,0.882829666137695,0.0,404.503234863281,8.1076192855835,29.0,0.563910663127899,20.0,6.64392232894897,2.77999997138977,0.0,13.7606554031372,0.0,0.0,0.180236428976059,1.34915363788605,6.02679395675659,3.0,0.769035577774048,0.0,0.0,0.0,4.98770570755005,0.0,3.0,0.0,0.323801517486572,3.41338419914246,1.10296475887299,0.444444447755814,0.0,0.0,0.0,2.67926692962646,1.63417851924896,0.0,0.0,0.0,1.0,0.0,49.6599998474121,0.0,0.0,1.0,1.0,581.0,0.0,0.0,1.26800000667572,0.0,0.800000011920929,0.0,0.0,0.03125,0.0,0.0,3.0,0.136760577559471,0.0,0.0,20.0,0.194826200604439,0.0,12.0,0.620579600334167,0.0,0.0,0.0,0.0,0.0,0.0,0.754440009593964,1.5428124666214,0.0459195524454117,19.9089260101318,6.65463542938232,20.9965553283691,0.0,0.0,1.0,0.0213493481278419,31.0482978820801,49.66,2.95542764663696,0.0,0.0,20.0,30.9928302764893,5.34781932830811,0.0,0.0,27.3249225616455,1200.4599609375,12.0,0.0,0.0,7.73912763595581,0.0,0.0,1445.34655761719,0.514241755008698,126.84676361084,0.0,2117.51586914062,0.0,0.286408632993698,639.4443359375,1.0,0.0,1.0,2.0,2029.86047363281,0.0919627845287323,54.1735954284668,0.0,1577.84594726562,0.0,0.0,0.0,0.255344897508621,0.0,0.0,-0.113865196704865,0.0,0.0,0.0,0.00148114003241062,58.9746704101562,9.0,0.0,0.000485346652567387,0.0,0.142857149243355,5.0,0.0,33.2648735046387,-0.0565390512347221,0.0,0.0,0.0,8.90736103057861,12.0,4.0,0.0,4.0,0.0,1.24210000038147,0.0,0.0,0.0,274.0,0.0,98.0,8.0,1.0,226.169994354248,1.0,1.0362104177475,7.26752424240112,1.56660902500153,199.570449829102,1.84317934513092,0.0,-242.618225097656,0.0,0.0,0.0,0.0,-30.0204772949219,0.0,7.0,0.0,70.7083,2.02247476577759,0.0,0.0
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,14.0,2.0,95.6656036376953,0.0,1.64150857925415,2.0,0.0,0.237823992967606,0.0,0.0,19.3263888888889,0.0,8.39273356401384,2.0,5.5,26.6073112487793,0.0,34.0,0.254715234041214,8.69190216064453,0.0,0.0,14.4929752349854,0.0,0.0,0.392829418182373,0.0,0.0,0.0,0.166666666666667,-0.744229316711426,18.3979549407959,0.0,0.519747376441956,0.0,-0.0764376819133759,0.0,0.0,19.3263893127441,0.16666667163372,4.816,175.810592651367,0.0,8.39273357391357,0.201184466481209,-333.079406738281,0.0,2.0,0.0,5.5,-34.2096405029297,0.0,1.0,2.0,0.0,21.0,0.445662260055542,223.729598999023,0.0,0.0,0.206789791584015,2.0,4.0,0.0,271.738830566406,23.0,11.9145402908325,13.0912628173828,31.9720726013184,116.0,0.0,7.55947732925415,47.1366882324219,0.0,0.334428250789642,514.818908691406,5.90497207641602,1094.06994628906,-0.37200939655304,406.191864013672,0.0,17.9169254302979,3.87930035591125,769.544921875,4.76491069793701,2.61803865432739,26.7819976806641,0.0,5.52356195449829,11.9961776733398,17.0351696014404,1.72007620334625,0.444009989500046,0.567366063594818,0.0,10.7857303619385,1.53277575969696,0.0,1.01465225219727,0.0,445.261749267578,10.5157642364502,39.0,0.659902155399323,24.0,7.40738010406494,2.45000004768372,0.0,12.3809719085693,0.0,0.0,0.115655697882175,2.42410349845886,5.95100212097168,6.0,0.665571749210358,0.0,0.0,0.16666667163372,4.35023355484009,0.0714285746216774,6.0,0.100000001490116,0.622008442878723,2.929039478302,2.45641565322876,0.5,0.0,0.16666667163372,0.0,2.15078997612,2.29208898544312,0.0,0.0,0.0,2.0,0.0,107.699996948242,0.0,0.0,2.0,2.0,1336.0,0.0,0.0,-0.245000004768372,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0555555559694767,0.0,0.0,24.0,0.0730179771780968,0.0,12.0,0.607170581817627,0.0,0.0,0.0,0.0,0.0,0.0,1.150306224823,0.203400999307632,0.040033396333456,32.9456062316895,2.73508024215698,33.7812957763672,0.0,0.0,4.0,0.0892223417758942,45.5502052307129,107.7,4.1960277557373,0.0,0.0,24.0,44.6648025512695,6.05889081954956,0.0,0.0,39.6570434570312,1667.73034667969,12.0,0.0,0.0,7.19888210296631,0.0,0.0,1921.26965332031,0.959624290466309,143.392364501953,0.0,2679.2119140625,0.0361295826733112,0.183785229921341,1267.42785644531,1.0,0.0,2.0,2.0,2684.82641601562,0.166171491146088,77.9181442260742,0.0,2304.10888671875,0.0,0.0240863878279924,0.0,0.417150765657425,0.0,0.0,-0.197988972067833,0.0,0.0,0.0,0.0268295016139746,189.00129699707,12.0,0.0,0.00239838822744787,0.0,0.86079204082489,4.0,0.0,81.6784896850586,-0.0291982628405094,0.0,0.0,0.0,3.07406187057495,12.0,4.0,0.0,0.0,0.0,0.45100000500679,0.0,0.0,0.0,492.0,0.0,116.0,13.0,2.0,316.252994537354,2.0,1.63656973838806,6.53725910186768,1.96641826629639,262.799499511719,2.05671525001526,0.0,-497.882965087891,0.0,0.0,0.0,0.0,-51.1361465454102,0.0,8.0,0.0,89.1756,4.37547540664673,0.0,0.0
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,16.0,0.0,59.9039001464844,0.0,1.02360343933105,14.0,0.0,0.158592119812965,0.0,0.0,18.0,0.0,15.0588235294118,1.0,15.0,36.6006240844727,0.0,16.0,0.347777634859085,21.215217590332,0.0,0.0,0.0,0.0,12.0,0.106442339718342,0.0,0.0,0.0,0.823529411764706,-0.105002574622631,23.0691928863525,0.0,0.43272653222084,0.0,-0.0113704362884164,0.0,0.0,18.0,0.0,5.3007,42.2837562561035,0.0,15.0588235855103,0.0,-41.7118148803711,0.0,0.0,0.0,15.0,-4.51685619354248,0.0,0.0,2.0,0.0,3.0,0.420026063919067,0.0,0.0,0.0,0.173629969358444,0.0,14.0,0.0,354.9619140625,18.0,7.62167835235596,12.4950637817383,16.0168190002441,68.0,0.0,7.85312223434448,50.7393760681152,0.0,0.0,350.160583496094,5.35199308395386,2095.03002929688,-0.275305777788162,563.186401367188,0.0,10.1855020523071,3.47465872764587,555.568603515625,3.14575481414795,2.22244310379028,16.1604270935059,0.0,5.16992521286011,11.9989995956421,13.4768447875977,1.44650459289551,0.843794882297516,0.536317586898804,0.0,8.80806064605713,1.38907015323639,0.0,0.934444844722748,0.0,630.274291992188,6.1911826133728,50.0,0.598252296447754,17.0,4.24740028381348,2.77999997138977,0.0,18.3869972229004,0.0,0.0,0.0455642491579056,0.288675129413605,2.53791379928589,3.0,1.0,0.0,0.0,0.0,1.66957592964172,0.0666666701436043,3.0,0.0,0.0,1.09218013286591,4.14462566375732,0.5,1.0,0.0,0.0,0.709787964820862,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,941.0,0.0,0.0,6.7649998664856,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.893557667732239,0.0,0.0,0.0,0.0,0.0,0.0,0.881471157073975,11.5913009643555,0.0256403107196093,19.4944458007812,0.928344547748566,18.2458248138428,0.0,2.0,14.0,0.0443710125982761,18.0520210266113,32.67,0.492799282073975,0.0,0.0,17.0,16.9965553283691,0.348461717367172,0.0,0.0,14.6644620895386,848.897766113281,0.0,0.0,0.0,0.246399641036987,0.0,0.0,834.167785644531,0.141421362757683,496.098541259766,0.0,822.486511230469,0.0,0.168252915143967,621.7490234375,1.0,0.0,0.0,0.0,763.073791503906,0.0,23.3269214630127,0.0,691.538146972656,0.0,0.0,0.0,0.0618683211505413,0.0,1.0,-0.0366798937320709,0.0,0.0,0.0,0.0339780114591122,181.76399230957,0.0,0.0,-0.0256960652768612,0.0,0.0,0.0,12.0,89.8364639282227,-0.00233474373817444,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,-3.40459990501404,0.0,0.0,0.0,413.0,0.0,68.0,15.0,2.0,224.177994728088,1.0,0.157735019922256,0.649164915084839,0.111535504460335,67.0878677368164,0.0788675099611282,0.0,-66.180419921875,0.0,0.0,0.0,13.0,-7.16649341583252,0.0,0.0,0.0,79.503,3.65859222412109,0.0,0.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,5.0,3.0,29.1236000061035,0.0,0.567327439785004,2.0,0.0,0.293568402528763,,,9.0,0.0,4.83950617283951,1.0,3.55555555555556,9.27044868469238,,9.0,0.194680511951447,1.0,0.0,,0.816496610641479,0.0,0.0,0.380809158086777,0.0,0.0,0.0,0.5,-0.462925553321838,4.99741125106812,0.0,0.442008435726166,0.0,-0.09743931889534,0.0,,9.0,0.0,-0.5451,48.841423034668,0.0,4.83950614929199,0.0,-59.373420715332,0.0,0.0,0.0,3.55555558204651,-12.4972705841064,0.0,0.0,2.0,0.0,6.0,0.380357980728149,134.647064208984,0.0,0.0,0.233517661690712,0.0,4.0,0.0,79.41552734375,9.0,7.19338083267212,4.61131620407104,16.0169315338135,34.0,,2.21224331855774,15.6535511016846,0.0,0.375972777605057,96.5404281616211,1.25200533866882,153.059997558594,-0.394356518983841,221.750686645508,,8.42336654663086,0.654852211475372,269.568267822266,3.2210738658905,0.280117720365524,23.5204296112061,0.0,4.16992521286011,11.9989995956421,7.27602100372314,0.065618097782135,0.612038195133209,0.445632249116898,,4.21874380111694,1.26799869537354,0.0,0.0,,223.48274230957,3.20102000236511,16.0,0.0,8.0,2.12665247917175,1.12999999523163,0.0,2.96300196647644,0.0,,0.192047834396362,0.5,1.37965285778046,6.0,0.624027192592621,0.0,0.0,0.0,0.537457466125488,0.0,6.0,0.0,0.16666667163372,0.0,0.0,0.400000005960464,1.0,0.0,0.0,0.0,0.0,,0.0,,3.0,0.0,96.9800033569336,0.0,0.0,3.0,2.0,96.0,0.0,0.0,-0.857999980449677,,0.666666686534882,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.619190871715546,0.0,0.0,0.0,1.0,0.0,,0.752711057662964,0.0130188101902604,0.065675713121891,12.4033708572388,2.68160247802734,10.0761938095093,1.0,0.0,4.0,0.11352426558733,11.8510341644287,96.98,1.08925569057465,0.0,0.0,8.0,11.7955665588379,1.20710682868958,,,10.0438623428345,261.248962402344,0.0,,0.0,0.804737865924835,,0.0,263.628570556641,0.120710678398609,85.3715896606445,0.0,284.332672119141,0.0,0.324373096227646,435.355682373047,1.0,0.0,2.0,1.0,241.509704589844,0.0158113874495029,58.4163551330566,0.0,144.633926391602,,0.0,0.0,0.255220711231232,0.333333343267441,1.0,-0.131692856550217,0.0,0.5,0.0,0.0570121109485626,14.3238401412964,0.0,0.0,-0.0194794684648514,,0.646330416202545,0.0,0.0,6.86027526855469,-0.117917880415916,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.114100001752377,0.0,0.0,0.0,63.0,0.0,34.0,4.0,0.0,126.05099773407,1.0,0.203561648726463,5.41333723068237,0.151606187224388,136.379104614258,0.0591247007250786,,-165.78742980957,0.0,0.0,0.0,2.0,-34.895923614502,,0.0,0.0,29.9423,1.46708202362061,0.0,0.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,,4.0,0.0,35.2378005981445,,0.104593388736248,0.0,0.0,0.3268823325634,,,5.14285714285714,0.0,2.34375,,1.5,8.74565601348877,,5.0,0.240004003047943,6.08364343643188,0.0,,3.04182171821594,0.0,0.0,0.320923089981079,0.0,0.0,0.0,0.0,-0.125991493463516,5.28810548782349,,0.468260794878006,0.0,-0.0188615377992392,0.0,,5.14285707473755,0.102062076330185,1.995,29.2350959777832,0.0,2.34375,0.102062076330185,-11.4774332046509,0.0,0.0,0.0,1.5,-1.71822762489319,0.0,,1.0,0.0,6.0,0.133333265781403,0.0,,,0.0899037942290306,0.0,0.0,,61.8618011474609,7.0,7.50088262557983,4.38675117492676,12.1500682830811,30.0,,2.41068363189697,17.6543445587158,0.0,0.0,24.2863807678223,1.65470051765442,183.0,-0.210179626941681,204.96076965332,,3.00503206253052,0.940455734729767,80.4657363891602,5.76818132400513,0.534377872943878,9.95628547668457,,3.80735492706299,11.8500003814697,5.11288404464722,0.303561210632324,0.517741560935974,0.568042695522308,,3.3938467502594,1.16963672637939,0.0,0.0641500279307365,,301.822631835938,2.74318218231201,15.0,0.0,7.0,1.89384686946869,2.23000001907349,,3.45492386817932,0.0,,0.157976180315018,0.288675129413605,1.30671286582947,0.0,1.0,0.0,,0.0,0.901047587394714,0.0,0.0,0.0,0.0,0.20412415266037,1.85053586959839,0.25,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,42.0,0.0,0.0,2.47399997711182,,0.333333343267441,,,0.0,0.0,,0.0,0.0320750139653683,0.0,,7.0,0.0320750139653683,,6.0,0.679076910018921,,0.0,,0.0,0.0,,0.26659944653511,3.42176008224487,0.0329872071743011,7.0,3.38641929626465,7.0,,0.0,0.0,0.0197789892554283,8.0,0.0,0.40824830532074,0.0,,7.0,5.0,0.433012694120407,,,1.0,310.962677001953,6.0,,0.0,0.40824830532074,,,320.438293457031,0.16666667163372,108.098930358887,,355.858245849609,0.0,0.157267838716507,118.492820739746,1.0,,,0.0,213.793838500977,0.0,15.6491241455078,0.0,36.9196434020996,,0.0,0.0,0.00145821506157517,0.0,,-0.000488055811729282,,0.0,0.0,-0.000225165713345632,12.4270544052124,5.0,,-1.5397899915115e-05,,0.0,1.0,0.0,6.51430225372314,-4.88075784232933e-07,0.0,,,0.0,6.0,0.0,0.0,1.0,0.0,1.84979999065399,0.0,,,45.0,0.0,30.0,3.0,1.0,84.076997756958,,0.19245009124279,5.38604307174683,0.16666667163372,96.8618469238281,0.128300055861473,,-38.0270805358887,0.0,,,0.0,-5.6928391456604,,5.0,,31.179,1.72858834266663,,
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,0.0,10.0,1.0,94.714599609375,0.0,1.94008803367615,2.0,0.0,0.243059158325195,0.0,0.0,22.2908093278464,0.0,9.46745562130178,0.0,5.51770095793419,38.2025871276855,0.0,49.0,0.214956417679787,5.49202013015747,0.0,0.0,14.7560434341431,0.0,1.0,0.298738658428192,0.0,1.53874456882477,0.0,0.0,-0.720235109329224,14.1613359451294,0.0,0.399491846561432,0.0,-0.0645220354199409,0.0,0.0,22.2908096313477,0.0,1.1616,107.800575256348,0.0,9.46745586395264,0.0,-259.898590087891,0.0,2.0,0.0,5.51770114898682,-23.2829322814941,2.0,0.0,6.0,1.0,5.0,0.513776421546936,142.962188720703,0.0,0.0,0.294287651777267,0.0,0.0,0.0,253.051849365234,26.0,10.1582145690918,15.7806034088135,16.0066528320312,132.0,0.0,8.83952713012695,57.355411529541,0.0,0.237988710403442,610.087890625,7.18122243881226,2266.07006835938,-0.379093617200851,421.254638671875,0.0,10.8262205123901,5.14895248413086,1015.61145019531,5.13697290420532,2.91905474662781,18.0223770141602,0.0,5.70043992996216,11.9884271621704,19.4827632904053,1.97462999820709,0.864997386932373,0.50490128993988,0.0,12.1619396209717,1.41816961765289,2.0,1.23979723453522,0.0,457.747741699219,11.456976890564,53.0,0.749907076358795,27.0,9.71830940246582,2.77999997138977,0.0,8.77920532226562,0.0,0.0,0.121882624924183,2.53575944900513,6.34292984008789,6.0,0.762011289596558,0.0,0.0,0.16666667163372,4.81333684921265,0.928317785263062,6.0,0.0,1.18995404243469,3.73782420158386,5.73597860336304,0.400000005960464,0.0,0.235702261328697,0.0,2.56253910064697,6.37799167633057,0.0,1.33748066425323,0.0,2.0,0.0,93.1399993896484,0.0,0.0,2.0,1.0,1467.0,0.200000002980232,0.0,1.02699995040894,0.0,0.666666686534882,0.0,2.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,27.0,0.0,0.0,0.0,0.701261341571808,0.0,0.0,0.0,1.0,0.0,0.0,1.6906852722168,0.153663992881775,0.0300017949193716,31.0068016052246,0.183986112475395,30.1552925109863,0.0,0.0,0.0,0.136998936533928,44.8664131164551,94.34,6.38302421569824,0.0,0.0,27.0,57.9655265808105,7.42681550979614,0.0,0.0,56.3021469116211,1783.03979492188,0.0,0.0,0.0,9.33353137969971,0.0,0.0,2045.14758300781,1.30723750591278,241.799377441406,0.0,2795.91064453125,0.0645497217774391,0.157188579440117,1448.26379394531,1.0,0.0,1.0,5.0,3322.1025390625,0.350518107414246,56.7814064025879,0.0,3302.05419921875,0.0,0.0564018338918686,0.0,0.870891332626343,0.0,1.0,-0.450433939695358,0.0,0.0,0.0,0.0119366915896535,126.716384887695,3.0,0.0,0.0978848561644554,0.0,1.09913980960846,0.0,3.0,53.9286956787109,-0.145314767956734,2.11227893829346,0.0,0.0,7.17539262771606,0.0,2.0,2.47687101364136,2.0,2.0,0.391999989748001,2.0,0.0,0.0,423.0,0.0,132.0,9.0,4.0,338.209991455078,3.0,2.59340453147888,3.55885887145996,2.49055099487305,179.455276489258,2.71952247619629,0.0,-432.652404785156,0.0,0.0,0.0,5.0,-38.7590293884277,0.0,0.0,0.0,92.9477,3.44204235076904,0.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,3.0,0.0,14.775899887085,0.0,0.28780397772789,0.0,0.0,0.130730032920837,0.0,0.0,5.0,0.0,2.25,1.0,4.0,8.17724227905273,0.0,2.0,0.351995706558228,0.0,0.0,0.0,0.0,,0.0,0.246300488710403,0.0,0.0,,0.0,-0.103483006358147,4.32079601287842,0.0,0.3325355052948,,-0.0374488011002541,0.0,0.0,5.0,,0.7317,29.7707080841064,0.0,2.25,,-12.5081453323364,0.0,0.0,0.0,4.0,-4.52649307250977,0.0,0.0,0.0,0.0,3.0,0.363614022731781,0.0,0.0,0.0,0.125091403722763,0.0,0.0,0.0,91.1007843017578,5.0,5.12611818313599,,15.9949159622192,16.0,0.0,,10.5227575302124,0.0,0.0,38.2759437561035,,80.0299987792969,-0.17974004149437,262.035522460938,0.0,4.88740634918213,,110.094078063965,3.32837200164795,,14.0577716827393,0.0,3.32192802429199,11.9938325881958,,,0.643978536128998,0.714796543121338,0.0,,1.41094601154327,0.0,,0.0,347.665771484375,,11.0,,4.0,,1.35000002384186,0.0,3.4681339263916,0.0,0.0,0.163119152188301,,,2.0,1.0,0.0,0.0,,,0.333333343267441,2.0,0.0,,,0.0,0.333333343267441,1.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,29.4300003051758,,0.0,0.0,0.0,18.0,0.0,,0.23199999332428,0.0,0.5,0.0,0.0,,0.0,0.0,1.0,,0.0,0.0,4.0,,0.0,0.0,0.753699541091919,0.0,0.0,0.0,0.0,0.0,0.0,0.316666394472122,1.00520670413971,0.0404347293078899,6.49444532394409,7.76150417327881,5.24582433700562,0.0,0.0,0.0,0.0666090250015259,5.21792840957642,41.11,,0.0,0.0,4.0,2.33209204673767,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,176.4052734375,0.0,,,0.427681505680084,146.071578979492,1.0,0.0,0.0,0.0,,,27.0774402618408,0.0,,0.0,,0.0,0.125866964459419,0.0,0.0,-0.0210136231034994,0.0,0.0,0.0,-0.0511213056743145,8.00431823730469,0.0,0.0,0.00920144189149141,0.0,0.0,0.0,0.0,3.11971354484558,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,-1.0025999546051,0.0,0.0,0.0,19.0,0.0,16.0,2.0,2.0,68.0349988937378,1.0,,12.1176023483276,,85.6302490234375,,0.0,-35.9775009155273,0.0,0.0,0.0,0.0,-13.0196676254272,0.0,0.0,0.0,20.071,0.56485778093338,0.0,0.0
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,2.0,12.0,1.0,81.5868988037109,0.0,0.773686528205872,4.0,0.0,0.138064563274384,0.0,0.0,17.0526315789474,0.0,9.83364839319471,0.0,6.81656804733728,24.5489330291748,0.0,23.0,0.363438963890076,15.6577882766724,0.0,0.0,10.6466913223267,0.0,0.0,0.432191401720047,0.0,0.0,0.0,0.473684210526316,-0.661027073860168,17.5770587921143,0.0,0.488723665475845,0.0,-0.0850832238793373,2.0,0.0,17.0526313781738,0.0833333358168602,2.0432,161.647109985352,0.0,9.83364868164062,0.107038088142872,-247.235656738281,1.0,1.0,0.0,6.81656789779663,-31.8226089477539,0.0,0.0,4.0,0.0,7.0,0.487584680318832,151.705368041992,0.0,0.0,0.258930623531342,0.0,9.0,0.0,212.370315551758,19.0,10.3081569671631,12.329610824585,34.970157623291,84.0,0.0,7.41583490371704,44.3730659484863,0.0,0.248059034347534,324.815643310547,5.03468084335327,1102.05004882812,-0.331600069999695,347.254516601562,0.0,16.6045265197754,3.20450973510742,531.117980957031,3.77535319328308,2.29928851127625,27.1506729125977,0.0,5.24792766571045,11.9985179901123,14.0875759124756,1.51010203361511,0.825741112232208,0.60294896364212,0.0,9.16823387145996,1.57925724983215,0.0,0.877377927303314,0.0,459.8642578125,7.44298601150513,38.0,0.436116397380829,19.0,5.2708568572998,2.45000004768372,0.0,14.3766031265259,0.0,0.0,0.169248566031456,0.945705771446228,4.12040996551514,2.0,0.751940965652466,0.0,0.0,0.0,3.07757043838501,0.0,3.0,0.0,0.0833333358168602,2.05220913887024,0.0,0.5,0.0,0.0,0.0,1.27523279190063,0.0,0.0,0.0,0.0,0.0,0.0,40.5400009155273,0.0,0.0,1.0,0.0,846.0,0.0,0.0,3.21099996566772,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0277777779847383,0.0,0.0,19.0,0.0320644564926624,0.0,6.0,0.567808628082275,0.0,0.0,0.0,0.0,0.0,0.0,0.868450582027435,3.52913784980774,0.044395063072443,36.3344345092773,4.87021493911743,24.0662136077881,0.0,0.0,9.0,0.0440168380737305,29.0068683624268,43.37,1.66449689865112,0.0,0.0,19.0,28.8810997009277,2.31749081611633,0.0,0.0,30.6373195648193,1153.22277832031,6.0,0.0,0.0,2.72201633453369,0.0,0.0,1251.40393066406,0.36873984336853,82.9393615722656,0.0,1534.23889160156,0.0,0.216754674911499,935.382080078125,1.0,0.0,1.0,1.0,1555.71618652344,0.0372678004205227,79.1849899291992,0.0,1372.50964355469,0.0,0.0,0.0,0.373131155967712,0.0,1.0,-0.168569728732109,0.0,0.0,0.0,-0.0904469639062881,92.4592056274414,5.0,0.0,0.125722497701645,0.0,0.5,2.0,3.0,47.8892364501953,-0.0274673625826836,0.0,0.0,0.0,0.685006737709045,6.0,7.0,0.0,1.0,0.0,1.87860000133514,0.0,0.0,0.0,343.0,0.0,84.0,11.0,0.0,285.064992904663,1.0,0.743748545646667,10.6297807693481,1.05117642879486,264.315155029297,1.15451741218567,0.0,-404.264099121094,0.0,0.0,0.0,7.0,-52.0343170166016,0.0,4.0,0.0,78.7265,2.42676877975464,0.0,0.0
-InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,0.0,9.0,2.0,30.6247997283936,0.0,0.389075338840485,0.0,0.0,0.11290979385376,0.0,0.0,12.4567474048443,0.0,5.55765595463138,2.0,3.02972651605232,15.7168626785278,0.0,21.0,0.396163046360016,3.96540641784668,0.0,0.0,5.61932992935181,0.0,0.0,0.433631271123886,0.0,0.0,0.0,0.176470588235294,-0.53211784362793,15.2342662811279,0.0,0.459334760904312,0.0962250456213951,-0.0485964566469193,0.0,0.0,12.4567470550537,0.287457466125488,2.455,107.228591918945,0.0,5.55765581130981,0.397697448730469,-131.582397460938,0.0,0.0,0.0,3.02972650527954,-12.0169591903687,1.0,0.0,0.0,0.0,15.0,0.226089552044868,51.793285369873,0.0,0.0,0.259288936853409,0.0,3.0,1.0,140.051986694336,16.0,10.8606195449829,9.17846202850342,31.9720726013184,80.0,0.0,5.22352361679077,30.7451362609863,0.0,0.104154601693153,171.860656738281,3.99032306671143,436.070007324219,-0.354671210050583,281.639953613281,0.0,9.52460193634033,2.8204391002655,345.606140136719,3.32342195510864,1.93513536453247,19.1536617279053,0.0,5.0,11.9962682723999,11.5436058044434,1.23141872882843,0.953749358654022,0.627106249332428,0.0,7.70270872116089,1.31253051757812,0.0,0.668068289756775,0.0,445.479858398438,6.74056482315063,25.0,0.395653486251831,17.0,5.65913534164429,1.67999994754791,0.0,13.125093460083,0.0,0.0,0.197726115584373,1.00886201858521,4.21049928665161,6.0,0.895845413208008,0.0,0.0,0.0,3.02671766281128,0.0,7.0,0.965489387512207,0.25,1.99130082130432,0.534522473812103,0.444444447755814,1.5,0.0,0.0,1.46201717853546,0.970983564853668,0.0,0.0,0.0,1.0,0.0,106.389999389648,0.0,0.0,1.0,1.0,463.0,0.0,0.0,1.67499995231628,0.0,0.800000011920929,0.0,0.0,0.0684653222560883,0.0,0.0,4.0,0.137453347444534,0.0,0.0,17.0,0.165573254227638,0.0,10.0,0.566368699073792,0.0,0.0,0.0,1.0,0.0,0.0,0.695002675056458,1.03205275535583,0.0385173857212067,25.1166439056396,0.702658832073212,22.5822277069092,0.0,0.0,3.0,0.0255394876003265,33.6116142272949,106.39,2.42963314056396,0.0,0.0,17.0,29.4144744873047,3.2659478187561,0.0,0.0,25.2457790374756,1036.65856933594,0.0,0.0,0.0,3.75915741920471,0.0,0.0,1202.75439453125,0.508522272109985,66.0067672729492,0.0,1630.3662109375,0.0,0.272187381982803,610.214050292969,1.0,0.0,1.0,2.0,1345.96911621094,0.0656435489654541,43.3193740844727,0.0,1000.39855957031,0.0,0.0,0.0,0.232532426714897,0.0,1.0,-0.187744572758675,0.0,0.0,2.0,0.168596476316452,52.370548248291,4.0,0.0,-0.151890367269516,0.0,0.25,0.0,0.0,28.3523445129395,0.0579595826566219,0.0,0.0,0.0,2.67269611358643,0.0,7.0,0.0,0.0,4.0,1.01590001583099,0.0,0.0,0.0,238.0,0.0,80.0,8.0,1.0,228.191997528076,1.0,0.958498179912567,8.16242218017578,1.17843973636627,215.633178710938,1.17527985572815,0.0,-264.60791015625,0.0,0.0,0.0,0.0,-24.1657123565674,0.0,0.0,0.0,62.9018,1.72009789943695,0.0,0.0
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,3.0,1.0,33.3986015319824,0.0,0.493934690952301,0.0,0.0,0.439080744981766,0.0,0.0,5.14285714285714,0.0,1.85185185185185,0.0,0.96,15.8520698547363,0.0,5.0,0.0972921550273895,1.0,0.0,0.0,1.0,0.0,0.0,0.284387171268463,0.0,0.0,0.0,0.0,-0.207095995545387,5.04720401763916,0.0,0.368759423494339,0.117851130664349,-0.0456862635910511,0.0,0.0,5.14285707473755,0.235702261328697,0.7088,30.1315860748291,0.0,1.85185182094574,0.117851130664349,-21.9423770904541,0.0,0.0,0.0,0.959999978542328,-4.84058284759521,1.0,0.0,2.0,0.0,0.0,0.358767777681351,16.9351482391357,0.0,0.0,0.14726722240448,0.0,0.0,1.0,75.8211059570312,7.0,9.49644947052002,5.28041839599609,31.972677230835,32.0,0.0,2.93846535682678,18.8079299926758,0.0,0.0520275048911572,55.2143325805664,2.29753971099854,247.029998779297,-0.291982769966125,232.934661865234,0.0,4.32245397567749,1.78574120998383,169.627334594727,6.20124530792236,0.892693340778351,13.2792749404907,0.0,3.80735492706299,11.9985370635986,5.27602100372314,0.302304536104202,0.648057460784912,0.488924950361252,0.0,3.30453038215637,1.21645212173462,1.0,0.0866025388240814,0.0,308.568603515625,2.88547134399414,17.0,0.0,7.0,2.29033637046814,1.57000005245209,0.0,2.33713912963867,0.0,0.0,0.170866325497627,0.471404522657394,1.33083724975586,2.0,0.947972476482391,0.0,1.0,0.0,0.471404522657394,0.0,3.0,0.0,0.16666667163372,0.117851130664349,0.816496610641479,0.333333343267441,0.5,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,56.6199989318848,0.0,0.0,1.0,0.0,40.0,0.0,0.0,-0.0450000017881393,0.0,0.5,0.0,0.0,0.0645497217774391,0.0,0.0,2.0,0.151152268052101,0.0,0.0,7.0,0.0866025388240814,0.0,5.0,0.715612828731537,0.0,0.0,0.0,0.0,0.0,0.0,0.521122515201569,0.898135304450989,0.0407960750162601,13.847728729248,2.96723175048828,9.50071144104004,0.0,0.0,0.0,0.097863033413887,13.9192867279053,56.62,1.13807117938995,0.0,0.0,7.0,10.1755409240723,1.04044008255005,0.0,0.0,0.0,412.799987792969,0.0,0.0,0.0,0.471404522657394,0.0,0.0,440.550811767578,0.355779260396957,140.365570068359,0.0,535.55712890625,0.0,0.40080863237381,237.037857055664,1.0,0.0,0.0,0.0,237.837112426758,0.122474484145641,28.1503257751465,0.0,0.0,0.0,0.0,0.0,0.166126951575279,0.0,1.0,-0.149864181876183,0.0,0.0,0.0,0.0878226011991501,15.0339136123657,0.0,0.0,-0.0210218951106071,0.0,0.0,0.0,0.0,7.42842197418213,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.947700023651123,0.0,0.0,0.0,36.0,0.0,32.0,2.0,1.0,108.125,0.0,0.883489549160004,5.44200754165649,0.749136328697205,92.569091796875,0.346410155296326,0.0,-67.4105224609375,0.0,0.0,0.0,2.0,-14.8710508346558,0.0,0.0,0.0,30.46,2.21613001823425,0.0,0.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,5.0,1.0,38.6888008117676,0.0,0.103418245911598,0.0,0.0,0.280775666236877,0.0,0.0,6.69421487603306,1.0,2.56,0.0,1.2409972299169,10.3912420272827,0.0,11.0,0.277190685272217,2.44948983192444,0.0,0.0,6.89817905426025,0.0,0.0,0.31705766916275,0.0,0.0,0.0,0.0,-0.331977516412735,6.34335374832153,0.0,0.438888520002365,0.117851130664349,-0.0826235190033913,0.0,0.0,6.69421482086182,0.234708055853844,1.1209,39.755615234375,0.0,2.55999994277954,0.330230087041855,-41.6264038085938,0.0,0.0,0.0,1.24099719524384,-10.3600997924805,1.0,0.0,0.0,0.0,9.0,0.125000014901161,123.976257324219,0.0,0.0,0.215978667140007,0.0,0.0,0.0,85.6336135864258,10.0,7.54720163345337,5.20286798477173,15.996919631958,52.0,0.0,2.94723916053772,18.7267570495605,0.0,0.350113123655319,89.6632843017578,2.03756427764893,199.029998779297,-0.3603635430336,241.832214355469,0.0,8.79353141784668,1.35615253448486,253.212158203125,4.73680686950684,0.885225236415863,24.8332290649414,0.0,4.32192802429199,11.8500003814697,6.97469139099121,0.499630033969879,0.73182600736618,0.542904615402222,0.0,4.86017322540283,1.10679316520691,0.0,0.21403905749321,0.0,230.127166748047,4.36928701400757,16.0,0.0907282754778862,11.0,3.55187177658081,1.89999997615814,0.0,4.45887613296509,0.0,0.0,0.207999840378761,0.622008442878723,2.93724489212036,3.0,0.649886846542358,0.0,0.0,0.0,2.07214522361755,0.0,3.0,0.0,0.0833333358168602,1.23621129989624,0.0,0.400000005960464,0.0,0.0,0.0,0.668470025062561,0.0,0.0,0.0,0.0,1.0,0.0,38.689998626709,0.0,0.0,1.0,0.0,108.0,0.5,0.0,1.14199995994568,0.0,0.666666686534882,0.0,2.0,0.0294627826660872,0.0,0.0,0.0,0.0580769516527653,0.0,0.0,11.0,0.058547168970108,0.0,6.0,0.68294233083725,0.0,0.0,0.0,0.0,0.0,0.0,0.715079665184021,0.126736000180244,0.0701298788189888,12.3234071731567,8.03401374816895,12.6604595184326,0.0,0.0,0.0,0.016303401440382,17.7670211791992,38.69,1.29197371006012,0.0,0.0,11.0,12.9925518035889,1.95425176620483,0.0,0.0,7.77074480056763,427.274810791016,6.0,0.0,0.0,2.23966002464294,0.0,0.0,490.998901367188,0.192386731505394,129.561004638672,0.0,658.041564941406,0.0,0.344112575054169,370.766510009766,1.0,0.0,1.0,0.0,461.595001220703,0.0138888889923692,54.0904998779297,0.0,220.76725769043,0.0,0.0,0.0,0.358482718467712,0.0,0.0,-0.242228090763092,0.0,0.0,0.0,0.0846905708312988,15.7514982223511,6.0,0.0,-0.0559304244816303,0.0,0.0,3.0,0.0,8.58684635162354,0.0349875167012215,0.447213590145111,0.0,0.0,1.65096366405487,6.0,0.0,0.0,0.0,0.0,-0.356000006198883,0.0,0.0,0.0,86.0,0.0,52.0,4.0,0.0,132.073996543884,0.0,0.343271672725677,12.1323194503784,0.418364018201828,112.271202087402,0.357420712709427,0.0,-117.55436706543,0.0,0.0,0.0,1.0,-29.2572708129883,0.0,3.0,0.0,34.2298,1.78105938434601,0.0,0.0
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,,8.0,1.0,63.7247009277344,0.0,0.842664301395416,0.0,0.0,0.26811695098877,,,11.484375,0.0,5.36507936507936,1.0,2.76543209876543,15.2612771987915,,21.0,0.241744995117188,8.73702907562256,0.0,,11.1401453018188,0.0,0.0,0.374451279640198,0.0,0.0,0.0,0.125,-0.459829568862915,11.0552406311035,,0.397872269153595,0.0,-0.0554392449557781,0.0,,11.484375,0.151374712586403,2.7624,76.3515853881836,0.0,5.36507940292358,0.251375645399094,-93.7604370117188,0.0,0.0,0.0,2.76543211936951,-11.3042058944702,0.0,,0.0,0.0,14.0,0.356583535671234,85.4902267456055,,,0.283342331647873,0.0,2.0,0.0,127.551002502441,15.0,9.70891571044922,8.3441276550293,15.995922088623,74.0,,4.62404251098633,31.1587238311768,0.0,0.189323753118515,156.6337890625,3.08552765846252,519.030029296875,-0.325481712818146,282.470123291016,,8.7310676574707,2.14216327667236,346.875885009766,4.77080821990967,1.42868208885193,19.3355255126953,,4.90689039230347,11.8500003814697,10.6733617782593,0.969816863536835,0.699252307415009,0.566929399967194,,7.30886173248291,1.32138526439667,0.0,0.464180260896683,,366.065521240234,6.14849710464478,26.0,0.250395506620407,16.0,5.12524175643921,2.45000004768372,0.0,7.24847888946533,0.0,,0.230691328644753,0.75809121131897,4.04780149459839,3.0,0.810676217079163,0.0,,0.0,3.36411070823669,0.0,3.0,0.0,0.136082768440247,2.09264492988586,1.07576775550842,0.5,0.0,0.0,2.0,1.38631558418274,1.01626551151276,,0.0,,1.0,0.0,41.8199996948242,0.0,0.0,1.0,1.0,362.0,0.0,0.0,2.29200005531311,,1.0,0.0,1.0,0.0,0.0,,2.0,0.0518340393900871,0.0,,16.0,0.0675251036882401,0.0,11.0,0.625548720359802,0.0,0.0,,0.0,0.0,,0.768179535865784,3.01439046859741,0.0428197979927063,16.9089260101318,0.82706218957901,17.3286457061768,0.0,0.0,2.0,0.0762230679392815,23.5455856323242,41.82,1.81439781188965,0.0,,16.0,23.1587371826172,2.83498930931091,,,18.9928302764893,846.215026855469,10.0,,0.0,3.97108125686646,,0.0,968.264526367188,0.255252510309219,113.384498596191,0.0,1294.69812011719,0.0,0.264996498823166,554.514526367188,1.0,0.0,1.0,1.0,1243.97448730469,0.0410666055977345,44.3694343566895,0.0,913.325561523438,,0.0,0.0,0.27905410528183,0.0,0.0,-0.258491635322571,,0.0,0.0,0.199997544288635,59.2510185241699,8.0,,-0.0879223123192787,,0.0,1.0,0.0,30.0909690856934,0.00060497474623844,0.5,,,3.14734530448914,11.0,5.0,0.0,2.0,0.0,1.73619997501373,0.0,0.0,,194.0,0.0,74.0,7.0,1.0,190.136995315552,0.0,0.570337891578674,11.4635887145996,0.765579283237457,169.08561706543,0.857429087162018,,-207.638687133789,0.0,0.0,,0.0,-25.0339088439941,,7.0,,60.5638,2.96409726142883,0.0,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,,4.0,0.0,35.6720008850098,,1.15243965481682e-08,0.0,0.0,0.469931423664093,,,5.14285714285714,0.0,2.34375,,1.5,5.88603496551514,,5.0,0.14755143225193,6.08364343643188,0.0,,3.04182171821594,0.0,0.0,0.511838614940643,0.0,0.0,0.0,0.0,-0.198028191924095,4.33075428009033,,0.524328827857971,0.0,-0.0465525686740875,1.0,,5.14285707473755,0.102062076330185,2.34,40.611270904541,0.0,2.34375,0.102062076330185,-15.712329864502,0.0,0.0,0.0,1.5,-3.69366240501404,0.0,,0.0,0.0,6.0,0.352950394153595,0.0,,,0.101906009018421,0.0,0.0,,38.7326316833496,7.0,8.19937992095947,4.5206446647644,34.9688529968262,30.0,,2.4776303768158,16.0739650726318,0.0,0.0,14.9854917526245,1.73200392723083,102.01000213623,-0.199085682630539,137.505554199219,,2.44454622268677,0.985086858272552,53.2003173828125,5.88618183135986,0.560145676136017,8.67843627929688,,3.80735492706299,11.8500003814697,5.11288404464722,0.31843826174736,0.436286270618439,0.444301098585129,,3.3938467502594,1.32158041000366,0.0,0.0727392956614494,,281.680511474609,2.74318218231201,12.0,0.0,7.0,1.89384686946869,2.00999999046326,,2.29559659957886,0.0,,0.187653392553329,0.288675129413605,1.30671286582947,0.0,1.0,0.0,,0.0,0.901047587394714,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.25,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,42.0,0.0,0.0,1.60399997234344,,0.333333343267441,,,0.0,0.0,,0.0,0.0320750139653683,0.0,,7.0,0.0363696478307247,0.0,6.0,0.488161414861679,0.0,0.0,,0.0,0.0,,0.188867583870888,3.14033842086792,0.0308095030486584,14.7127532958984,0.920625567436218,8.95173740386963,0.0,0.0,0.0,2.66106003898869e-09,11.9034748077393,0.0,0.40824830532074,0.0,,7.0,8.90347480773926,0.433012694120407,,,2.95173740386963,338.915740966797,6.0,,0.0,0.40824830532074,,,351.276214599609,0.188982233405113,-6.66940498352051,,386.591156005859,0.0,0.337058454751968,108.980995178223,1.0,0.0,,0.0,229.686569213867,0.0,21.7913875579834,0.0,38.188850402832,,0.0,0.0,0.0253398139029741,0.0,,-0.00822960771620274,,0.0,0.0,-0.0041178073734045,9.00265502929688,6.0,,-0.000310150673612952,,0.0,1.0,0.0,4.67190074920654,-1.23409672596608e-05,0.0,,,0.0,6.0,0.0,0.0,0.0,0.0,1.77209997177124,0.0,,,45.0,0.0,30.0,3.0,0.0,107.518997192383,,0.218217894434929,23.8549060821533,0.188982233405113,144.174957275391,0.145478591322899,,-55.7806816101074,0.0,,,0.0,-13.1129503250122,,5.0,,31.452,2.0351574420929,,
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.0,13.0,8.0,83.9918975830078,0.0,1.50394523143768,2.0,0.0,0.322161138057709,0.0,0.0,16.3718820861678,0.0,8.44444444444444,0.0,5.7315296566077,32.8705558776855,0.0,21.0,0.168118312954903,2.40685200691223,0.0,0.0,5.34212827682495,0.0,0.0,0.306292772293091,0.0,0.0,0.0,0.380952380952381,-0.747397303581238,12.4966592788696,0.0,0.525991201400757,0.235702261328697,-0.0661073327064514,0.0,0.0,16.3718814849854,0.367851138114929,1.2275,108.100326538086,0.0,8.44444465637207,0.308222562074661,-263.779968261719,0.0,0.0,0.0,5.731529712677,-23.3313522338867,2.0,0.0,6.0,0.0,4.0,0.462965428829193,101.169097900391,0.0,0.0,0.14423705637455,0.0,8.0,5.0,244.8310546875,20.0,10.9036626815796,13.4667634963989,31.9742660522461,96.0,0.0,9.38737010955811,48.0094451904297,0.0,0.170295342803001,597.422119140625,7.46866369247437,1469.10998535156,-0.312852382659912,412.117797851562,0.0,18.9545936584473,5.88221168518066,1005.62524414062,5.40211343765259,4.74275922775269,31.9057788848877,0.0,5.32192802429199,11.9985609054565,14.3720331192017,2.94334697723389,0.588171660900116,0.610482752323151,0.0,9.64786720275879,1.5994393825531,4.0,2.08979415893555,0.0,492.911163330078,8.48093032836914,42.0,1.42625081539154,21.0,6.18097400665283,1.24000000953674,0.0,6.96677589416504,0.0,0.0,0.0776097401976585,1.21886551380157,4.98884916305542,9.0,0.829704642295837,0.0,0.0,0.0,2.96899318695068,0.0,11.0,2.01364183425903,0.117851130664349,1.96641004085541,0.0,0.461538463830948,0.0,0.0,0.0,1.34123980998993,0.0,0.0,0.0,0.0,5.0,0.0,220.399993896484,0.0,0.0,3.0,0.0,1053.0,0.0,0.0,-0.250999987125397,0.0,0.857142865657806,0.0,0.0,0.246399641036987,0.0,0.0,8.0,0.284187465906143,0.0,0.0,21.0,0.277662605047226,2.0,10.0,0.693707227706909,0.0,0.0,3.0,2.0,0.0,0.0,1.69274306297302,0.0226201601326466,0.0537061728537083,41.2631645202637,0.338226616382599,33.7341079711914,1.0,1.0,8.0,0.120347782969475,43.2590675354004,220.4,2.04248833656311,0.0,0.0,21.0,36.5402870178223,2.99949240684509,0.0,0.0,36.0811233520508,1633.17199707031,0.0,0.0,0.0,2.52201461791992,0.0,0.0,1805.58056640625,0.57284140586853,230.155303955078,0.0,2270.97607421875,0.0,0.128129065036774,1449.63928222656,1.0,0.0,0.0,1.0,1727.99755859375,0.0240562614053488,71.178840637207,0.0,1537.13537597656,0.0,0.0,0.430674374103546,0.400347799062729,2.58941793441772,0.0,-0.288302630186081,0.0,0.0,0.0,0.0832501947879791,99.2592697143555,0.0,0.0,0.00632217526435852,0.0,0.0,0.0,1.0,44.5802459716797,0.0171732269227505,0.0,0.0,0.0,2.12515473365784,0.0,5.0,0.0,0.0,0.0,-0.150399997830391,0.0,0.0,0.0,434.0,0.0,96.0,12.0,0.0,316.356000900269,0.0,1.25884675979614,1.64911234378815,2.01977753639221,181.962493896484,1.70295691490173,0.0,-444.014007568359,0.0,0.0,0.0,4.0,-39.273063659668,0.0,0.0,0.0,86.6239,4.02593755722046,0.0,0.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,7.0,2.0,40.1720008850098,0.0,0.864783704280853,4.0,0.0,0.216204792261124,0.0,0.0,10.0,0.0,5.76,0.0,5.53086419753086,16.7896919250488,0.0,9.0,0.256452858448029,1.65096366405487,0.0,0.0,2.40685200691223,0.0,0.0,0.371608406305313,0.0,0.0,0.0,0.555555555555556,-0.432908773422241,7.96854066848755,0.0,0.367802113294601,0.0,-0.0824940875172615,0.0,0.0,10.0,0.0,-1.51,55.3478965759277,0.0,5.76000022888184,0.0,-64.4780654907227,1.0,1.0,0.0,5.53086423873901,-12.286789894104,0.0,0.0,3.0,0.0,3.0,0.572534441947937,109.588241577148,0.0,0.0,0.295259267091751,0.0,5.0,0.0,93.5935592651367,10.0,9.13381862640381,6.85622787475586,31.9720706939697,38.0,0.0,4.39714527130127,24.8323097229004,0.0,0.283959329128265,109.032707214355,3.32417607307434,394.040008544922,-0.349697142839432,242.514755249023,0.0,6.40956449508667,2.02714014053345,282.519866943359,4.083909034729,1.18738877773285,16.6081295013428,0.0,4.32192802429199,11.9963550567627,7.98312759399414,0.670563280582428,0.784647762775421,0.604347229003906,0.0,4.680739402771,1.54468381404877,1.0,0.376270294189453,0.0,276.341094970703,3.71708273887634,23.0,0.106932736933231,9.0,2.40109062194824,1.67999994754791,0.0,5.38091993331909,0.0,0.0,0.236818790435791,0.569035589694977,1.0496461391449,2.0,0.716040670871735,0.0,0.0,0.0,0.607710719108582,0.0,3.0,0.0,0.235702261328697,0.394337564706802,1.31037068367004,0.428571432828903,0.0,0.0,0.0,0.16666667163372,0.365148365497589,0.0,0.0,0.0,1.0,0.0,88.620002746582,0.0,0.0,1.0,0.0,143.0,0.0,0.0,-1.49500000476837,0.0,0.75,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,9.0,0.0,1.0,0.0,0.628391563892365,0.0,0.0,1.0,0.0,0.0,0.0,0.732050776481628,0.230304002761841,0.0430341176688671,18.036678314209,0.707525014877319,13.169939994812,0.0,0.0,5.0,0.108524732291698,15.1105937957764,93.07,1.20710682868958,0.0,0.0,9.0,12.6070861816406,0.617851138114929,0.0,0.0,10.4474334716797,506.337524414062,0.0,0.0,0.0,0.603553414344788,0.0,0.0,495.255218505859,0.170555755496025,99.1001663208008,0.0,499.298583984375,0.0,0.283540487289429,449.592071533203,1.0,0.0,1.0,1.0,425.739562988281,0.0215165745466948,48.4450187683105,0.0,297.954071044922,0.0,0.0,0.0,0.267620921134949,0.0,0.0,-0.100243918597698,0.0,0.0,0.0,-0.0597582273185253,31.3991317749023,0.0,0.0,0.0223692487925291,0.0,0.5,0.0,2.0,15.4136590957642,-0.0409503616392612,0.0,0.0,0.0,1.0,0.0,10.0,0.0,0.0,0.0,-0.479900002479553,0.0,0.0,0.0,98.0,0.0,38.0,6.0,1.0,150.137998580933,1.0,0.251847326755524,8.59170532226562,0.199702873826027,143.414581298828,0.206968367099762,0.0,-167.072189331055,0.0,0.0,0.0,3.0,-31.8368892669678,0.0,0.0,0.0,42.1196,1.72283661365509,0.0,0.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.0,27.0,6.0,203.248397827148,0.0,0.273743450641632,0.0,0.0,0.0804443135857582,0.0,0.0,41.6288088642659,0.0,18.0697278911565,5.0,10.5024005486968,44.7465896606445,0.0,90.0,0.437043309211731,19.4880809783936,0.0,0.0,39.8838005065918,0.0,0.0,0.491827338933945,0.0,0.0,0.0,0.157894736842105,-2.12027263641357,78.2580261230469,0.0,0.390039324760437,0.0,-0.0743575394153595,0.0,0.0,41.6288070678711,0.427491962909698,8.5472,693.6357421875,0.0,18.0697269439697,0.787201344966888,-2990.27075195312,2.0,0.0,0.0,10.5024003982544,-104.868202209473,0.0,2.0,0.0,0.0,52.0,0.222470730543137,211.869384765625,0.0,0.0,0.298490583896637,4.0,9.0,1.0,716.687927246094,52.0,12.9514112472534,27.5303115844727,31.9730758666992,282.0,0.0,16.5666046142578,99.1574096679688,0.0,0.178405731916428,3089.64892578125,12.7015790939331,4404.18017578125,-0.303004264831543,603.490844726562,0.0,72.0965347290039,8.55436515808105,2601.65502929688,5.68001699447632,5.8026647567749,60.7092628479004,0.0,6.70043992996216,11.8500003814697,37.2081680297852,3.99051833152771,0.945736169815063,0.547856092453003,0.0,24.6847095489502,1.1603661775589,0.0,2.29762935638428,0.0,975.701110839844,24.2530994415283,79.0,1.47760057449341,57.0,19.0266170501709,3.22000002861023,0.0,71.6888656616211,0.0,0.0,0.0689190328121185,5.53934621810913,15.8087511062622,14.0,0.821594297885895,0.0,0.0,0.577350258827209,13.1508207321167,0.0,16.0,2.27475023269653,1.34550678730011,9.19588184356689,0.0,0.481481492519379,0.0,0.235702261328697,0.0,7.29618787765503,0.0,0.0,0.0,0.0,4.0,0.0,294.459991455078,0.0,0.0,3.0,0.0,12962.0,0.0,0.0,1.7610000371933,0.0,0.928571403026581,0.0,0.0,0.0,0.0,0.0,16.0,0.147771224379539,0.0,0.0,57.0,0.211281001567841,3.0,30.0,0.508172631263733,0.0,0.0,0.0,0.0,0.0,0.0,2.19073748588562,3.56492161750793,0.0511205568909645,72.9166793823242,0.0831419602036476,78.585693359375,0.0,2.0,9.0,0.00349796004593372,101.971138000488,300.12,9.75463104248047,0.0,0.0,57.0,112.312637329102,15.1041641235352,0.0,0.0,117.219635009766,4169.2626953125,30.0,0.0,0.0,22.2847156524658,0.0,0.0,4957.83544921875,1.86473214626312,19.4111976623535,0.0,7233.2666015625,0.0646305605769157,0.0701452046632767,5119.62841796875,1.0,0.0,2.0,3.0,7801.00830078125,0.31756791472435,149.014083862305,0.0,7354.96240234375,0.0,0.0186572354286909,0.275444269180298,0.799734055995941,1.95848047733307,0.0,-0.212200790643692,0.0,0.0,0.0,-0.092287115752697,674.460144042969,30.0,0.0,-0.193650022149086,0.0,4.25197792053223,13.0,0.0,472.658721923828,-0.0661605224013329,0.0,0.0,0.0,18.88157081604,30.0,3.0,0.0,4.0,1.0,-1.88810002803802,0.0,0.0,0.0,2337.0,0.0,282.0,26.0,0.0,710.563988685608,5.0,3.23224592208862,1.43583297729492,4.06293201446533,584.079650878906,4.86144018173218,0.0,-2517.97314453125,0.0,0.0,0.0,0.0,-88.304817199707,0.0,17.0,0.0,193.9072,6.29541301727295,0.0,0.0
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,0.0,17.0,3.0,99.2518005371094,0.0,1.27687621116638,3.0,0.0,0.401479572057724,0.0,0.0,20.7270408163265,0.0,11.1111111111111,1.0,6.84297520661157,41.0854187011719,0.0,33.0,0.143249735236168,19.8612461090088,0.0909090936183929,0.0,11.4403142929077,0.0,1.0,0.20018270611763,0.0,0.0,0.0,0.285714285714286,-0.46196374297142,17.211483001709,0.0,0.539239346981049,0.0962250456213951,-0.0360625497996807,0.0,0.0,20.7270412445068,0.417703211307526,1.7483,96.3663864135742,0.0,11.1111106872559,0.490369111299515,-222.3857421875,0.0,0.0,0.0,6.84297513961792,-17.3602313995361,2.0,0.0,7.0,0.0,7.0,0.413876354694366,70.4997100830078,0.0,0.0,0.165755107998848,0.0,8.0,2.0,385.025787353516,26.0,9.4650993347168,15.6549215316772,15.9959297180176,128.0,0.0,9.60249137878418,61.2145843505859,0.0,0.101610317826271,888.528137207031,6.95916938781738,2831.07006835938,-0.392804265022278,554.932678222656,0.0,20.3269939422607,4.73915815353394,1280.6240234375,4.3419451713562,3.36687994003296,29.2970333099365,0.0,5.70043992996216,11.8999996185303,18.192024230957,2.27283525466919,0.803520321846008,0.530203938484192,0.0,12.7415151596069,1.48331964015961,1.0,1.10146379470825,0.0,623.324584960938,10.7594470977783,57.0,0.64728307723999,28.0,8.69339942932129,2.77999997138977,0.0,9.0245475769043,0.0,0.0,0.0909401103854179,1.21886551380157,6.99975633621216,4.0,0.89838969707489,0.0,0.0,0.0,5.34483909606934,0.0,5.0,1.31037068367004,0.117851130664349,3.19776630401611,1.55316507816315,0.470588237047195,1.4633172750473,0.0,0.0,2.0722393989563,0.854574024677277,0.0,0.0,0.0,3.0,0.0,72.3600006103516,0.0,0.0,3.0,1.0,2141.0,0.0,0.0,1.05599999427795,0.0,0.888888895511627,0.0,1.0,0.0322748608887196,0.0,0.0,6.0,0.176365107297897,0.0,0.0,28.0,0.154757931828499,0.0,11.0,0.799817323684692,0.0,0.0,0.0,1.0,0.0,0.0,1.84574687480927,3.2479248046875,0.0422254353761673,29.3488788604736,0.0,31.0181159973145,0.0,0.0,8.0,0.0741874650120735,40.263988494873,79.87,2.60092878341675,0.0,0.0,28.0,37.1250495910645,3.91007947921753,0.0,0.0,31.1003189086914,1564.6083984375,6.0,0.0,0.0,4.62159204483032,0.0,0.0,1754.20861816406,0.607871890068054,416.041076660156,0.0,2248.57763671875,0.0,0.17017275094986,1601.14575195312,1.0,0.0,1.0,1.0,2008.92224121094,0.025000000372529,54.3181076049805,0.0,1681.29248046875,0.0,0.0,0.0,0.561092436313629,0.0,2.0,-0.313222765922546,0.0,0.0,0.0,0.0247021354734898,179.544357299805,5.0,0.0,-0.06329395622015,0.0,0.0,2.0,4.0,82.7066802978516,0.0447469837963581,0.111111111938953,0.0,0.0,1.20342600345612,6.0,5.0,0.0,1.0,0.0,-1.80219995975494,0.0,0.0,0.0,736.0,0.0,128.0,16.0,1.0,330.241992950439,0.0,1.05574464797974,3.59597444534302,1.45271718502045,138.891632080078,1.51280200481415,0.0,-320.521697998047,0.0,0.0,0.0,10.0,-25.0210762023926,0.0,4.0,0.0,98.3364,6.91005849838257,0.0,0.0
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,9.0,0.0,67.0607986450195,0.0,0.980409979820251,0.0,0.0,0.171518296003342,0.0,0.0,11.484375,0.0,5.915,0.0,3.5,28.703311920166,0.0,18.0,0.302757531404495,7.8177809715271,0.333333343267441,0.0,2.74635624885559,0.0,0.0,0.288850516080856,0.0,0.0,0.0,0.1875,-0.376970142126083,10.7181806564331,0.0,0.44514411687851,0.0,-0.0413456633687019,0.0,0.0,11.484375,0.20412415266037,0.4597,66.4966583251953,0.0,5.91499996185303,0.131094351410866,-86.7827911376953,0.0,0.0,0.0,3.5,-9.51823997497559,2.0,0.0,8.0,0.0,3.0,0.442739814519882,46.1364898681641,0.0,0.0,0.148180171847343,0.0,3.0,0.0,163.714660644531,15.0,13.1162538528442,10.3172674179077,31.973072052002,72.0,0.0,6.41568565368652,36.1126861572266,0.0,0.0961570665240288,213.659088134766,5.22879409790039,814.059997558594,-0.37898325920105,341.211944580078,0.0,9.33791923522949,3.9660632610321,445.305480957031,5.98605394363403,2.90135836601257,19.4619693756104,0.0,4.90689039230347,11.8999996185303,10.5102252960205,1.93110454082489,0.971194088459015,0.59697413444519,0.0,7.36017322540283,1.48485803604126,0.0,0.977958559989929,0.0,433.666931152344,6.1151123046875,31.0,0.599136173725128,16.0,4.88443088531494,1.78999996185303,0.0,7.89940643310547,0.0,0.0,0.0859243348240852,0.606493055820465,3.84427785873413,6.0,0.903842926025391,0.0,0.0,0.0,2.94460463523865,0.0,6.0,0.0,0.117851130664349,1.40857458114624,0.0,0.444444447755814,0.0,0.0,0.0,0.946699976921082,0.0,0.0,0.0,0.0,0.0,0.0,82.3300018310547,0.0,0.0,0.0,0.0,394.0,0.111111111938953,0.0,0.188999995589256,0.0,0.800000011920929,0.0,2.0,0.0,0.0,0.0,4.0,0.0912870913743973,0.0,0.0,16.0,0.0787234753370285,0.0,0.0,0.711149454116821,0.0,0.0,1.0,0.0,0.0,0.0,0.928099870681763,1.37147521972656,0.0405623838305473,29.5244197845459,2.16446590423584,23.6123294830322,0.0,0.0,3.0,0.0914716795086861,35.8535461425781,82.33,1.39616239070892,0.0,0.0,16.0,31.5990962982178,1.9997581243515,0.0,0.0,27.5719432830811,1196.32421875,0.0,0.0,0.0,2.49206042289734,0.0,0.0,1334.7373046875,0.721074879169464,202.620483398438,0.0,1663.29089355469,0.0,0.28964227437973,626.177062988281,1.0,0.0,0.0,1.0,1519.1923828125,0.167705103754997,39.2997589111328,0.0,1155.04479980469,0.0,0.0,0.0,0.516918659210205,0.0,2.0,-0.282930165529251,0.0,0.0,0.0,-0.218888372182846,49.0246734619141,0.0,0.0,0.335050463676453,0.0,0.0,0.0,0.0,24.0689926147461,-0.121891334652901,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.17110002040863,0.0,0.0,0.0,223.0,0.0,72.0,8.0,0.0,232.244998931885,0.0,1.58054578304291,6.50821113586426,2.04629731178284,138.591461181641,2.25974726676941,0.0,-180.871566772461,0.0,0.0,0.0,8.0,-19.8377914428711,0.0,0.0,1.0,60.5334,1.8383641242981,0.0,0.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,3.0,0.0,24.5764007568359,0.0,0.12094546854496,4.0,0.0,0.380312919616699,0.0,0.0,5.0,0.0,2.25,0.0,4.0,8.74565601348877,0.0,2.0,0.193730294704437,0.0,0.0,0.0,1.0,0.0,0.0,0.360846072435379,0.0,0.0,0.0,0.25,-0.129575490951538,4.31229257583618,0.0,0.577608168125153,0.0,-0.0284754894673824,0.0,0.0,5.0,0.0,1.7485,46.818000793457,0.0,2.25,0.0,-16.8117809295654,0.0,2.0,0.0,4.0,-3.69455432891846,0.0,0.0,1.0,0.0,4.0,0.153854951262474,0.0,0.0,0.0,0.0612239465117455,0.0,1.0,0.0,82.9270706176758,5.0,7.23342752456665,3.49156379699707,12.1100559234619,16.0,0.0,1.55047678947449,14.1343441009521,0.0,0.0,29.778112411499,1.05047678947449,124.0,-0.159536510705948,230.224151611328,0.0,3.90831732749939,0.348461717367172,82.6707229614258,5.24886846542358,0.0,10.8503665924072,0.0,3.32192802429199,11.8900003433228,4.28445720672607,0.0,0.597601294517517,0.485876083374023,0.0,2.27005553245544,1.21733927726746,0.0,0.0,0.0,360.201446533203,1.80209517478943,13.0,0.0,4.0,0.816496610641479,2.00999999046326,0.0,2.55132627487183,0.0,0.0,0.171055272221565,0.40824830532074,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.14471423625946,0.0,0.0,0.0,0.0,1.88988161087036,0.333333343267441,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,2.34800004959106,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.639153897762299,0.0,0.0,0.0,0.0,0.0,0.0,0.229512482881546,3.46480989456177,0.0301230512559414,5.0,4.66200256347656,4.0,0.0,0.0,1.0,0.0280466750264168,4.0,0.0,0.40824830532074,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,186.856338500977,0.0,0.0,0.0,0.0,0.0,0.0,163.763259887695,0.20412415266037,100.246879577637,0.0,144.089981079102,0.0,0.274197518825531,129.343994140625,1.0,0.0,0.0,1.0,59.185001373291,0.0,21.1072788238525,2.0,0.0,0.0,0.0,0.0,0.00146101729478687,0.0,0.0,-0.000482969044242054,0.0,0.0,0.0,-0.000239547895034775,9.50950813293457,1.0,0.0,-7.99172357801581e-06,0.0,0.0,0.0,0.0,4.69115209579468,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,1.0,1.8614000082016,0.0,0.0,0.0,19.0,0.0,16.0,2.0,1.0,60.0549983978271,0.0,0.144337564706802,6.08793878555298,0.0,129.977279663086,0.0,0.0,-46.6732749938965,0.0,0.0,0.0,0.0,-10.2569122314453,0.0,0.0,0.0,25.011,1.64002048969269,0.0,0.0
-InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.0,8.0,2.0,78.9782028198242,0.0,1.81449615955353,0.0,0.0,0.237161755561829,0.0,0.0,17.8112,0.0,6.06375,0.0,2.80612244897959,32.8717613220215,0.0,46.0,0.207632720470428,4.13085174560547,0.0,0.0,9.94646644592285,0.0,1.0,0.261363714933395,0.0,1.87071561813354,0.0,0.0,-0.629778444766998,11.8857650756836,0.0,0.5180544257164,0.19245009124279,-0.0636641383171082,0.0,0.0,17.8111991882324,0.383276641368866,-0.240499999999999,72.2061767578125,0.0,6.06374979019165,0.594116032123566,-173.987014770508,0.0,2.0,0.0,2.80612254142761,-17.5883026123047,3.0,0.0,6.0,2.0,3.0,0.478553026914597,121.093811035156,0.0,0.0,0.296647399663925,0.0,0.0,0.0,204.060852050781,23.0,10.6528272628784,13.6124620437622,16.0008010864258,130.0,0.0,7.91417598724365,49.4082374572754,0.0,0.230386704206467,491.702239990234,7.00038242340088,1798.06994628906,-0.408540487289429,388.235443115234,0.0,9.81743907928467,5.6314845085144,935.48681640625,5.16755723953247,3.52458190917969,18.6781425476074,0.0,5.52356195449829,11.9961776733398,16.9911994934082,2.02473974227905,0.749145269393921,0.574073255062103,0.0,10.6587209701538,1.57068061828613,3.0,1.29426538944244,0.0,404.517303466797,10.9357242584229,46.0,0.875118315219879,25.0,9.97908401489258,2.45000004768372,0.0,7.25241994857788,0.0,0.0,0.123063117265701,2.87230467796326,6.97664308547974,6.0,0.769613325595856,0.0,0.0,0.288675129413605,4.65696096420288,0.908560276031494,6.0,0.0,2.18678307533264,3.45383548736572,2.3812210559845,0.375,0.0,0.807403862476349,0.0,2.65693283081055,4.92707490921021,0.0,3.53277564048767,0.0,3.0,0.0,96.3000030517578,0.0,0.0,3.0,2.0,993.0,0.200000002980232,0.0,0.0179999992251396,0.0,0.600000023841858,0.0,2.0,0.127240225672722,0.0,0.0,7.0,0.225366085767746,1.0,0.0,25.0,0.301487296819687,0.0,0.0,0.738636314868927,0.0,0.0,0.0,1.0,0.0,0.0,1.7798079252243,0.321942746639252,0.0355360470712185,28.0068016052246,0.0696630403399467,28.1552925109863,0.0,0.0,0.0,0.15266127884388,46.530876159668,97.5,8.25269508361816,0.0,0.0,25.0,55.6848983764648,11.2403783798218,0.0,0.0,53.1272735595703,1618.41186523438,0.0,0.0,0.0,14.3357944488525,0.0,0.0,1959.95495605469,1.50612664222717,250.859771728516,0.0,2959.74145507812,0.120451420545578,0.159876197576523,1266.50537109375,1.0,0.0,2.0,3.0,3046.30200195312,0.706518411636353,52.1407165527344,0.0,2827.59301757812,0.0,0.188876554369926,0.0,0.828177630901337,0.0,1.0,-0.375443369150162,0.0,0.0,0.0,-0.013576808385551,87.6981353759766,1.0,0.0,-0.0446508452296257,0.0,1.48674774169922,0.0,3.0,38.7177581787109,-0.0186759848147631,2.16654777526855,0.0,0.0,5.68821859359741,0.0,0.0,4.27395868301392,1.0,1.0,-0.567399978637695,3.0,0.0,0.0,330.0,0.0,130.0,7.0,3.0,302.176992416382,2.0,3.62115693092346,3.53775310516357,4.28412199020386,137.375671386719,4.32974195480347,0.0,-331.018524169922,0.0,0.0,0.0,4.0,-33.4625778198242,0.0,0.0,0.0,78.0545,2.81884908676147,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,5.0,1.0,47.3516006469727,0.0,0.211572408676147,0.0,0.0,0.330753862857819,0.0,0.0,8.1,0.0,2.93877551020408,0.0,1.75,13.5516910552979,0.0,13.0,0.232305318117142,0.333333343267441,0.0,0.0,5.65685415267944,0.0,0.0,0.208208575844765,0.0,0.0,0.0,0.0,-0.133517205715179,8.08380031585693,0.0,0.584207713603973,0.0,-0.0221154987812042,0.0,0.0,8.10000038146973,0.0555555559694767,2.194,27.1222763061523,0.0,2.93877553939819,0.222222223877907,-17.3926105499268,0.0,0.0,0.0,1.75,-2.88087391853333,0.0,0.0,3.0,0.0,7.0,0.27522200345993,18.3194122314453,0.0,0.0,0.0673320740461349,0.0,0.0,0.0,103.142654418945,10.0,8.58035278320312,6.73205089569092,14.0030784606934,48.0,0.0,3.44337558746338,25.6083087921143,0.0,0.0507572144269943,66.1419372558594,2.79305505752563,439.010009765625,-0.302248537540436,285.775207519531,0.0,4.94147491455078,1.88237142562866,183.258102416992,5.95733261108398,0.982852399349213,13.6912422180176,0.0,4.32192802429199,11.8900003433228,7.72361469268799,0.630813658237457,0.509430050849915,0.659160614013672,0.0,4.60906076431274,1.51859033107758,0.0,0.205973982810974,0.0,342.602905273438,4.380539894104,23.0,0.0328614637255669,10.0,3.42994904518127,2.33999991416931,0.0,5.19848012924194,0.0,0.0,0.19353649020195,0.942809045314789,2.10210156440735,1.0,0.949242770671844,0.0,0.0,0.0,1.57683420181274,0.766309440135956,1.0,0.0,0.333333343267441,0.601579308509827,2.44948983192444,0.400000005960464,0.0,0.0,0.0,0.111111111938953,5.42161178588867,0.0,0.0,0.0,1.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,111.0,0.0,0.0,1.5,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.020833333954215,0.0,0.0,10.0,0.0745281279087067,1.0,6.0,0.791791439056396,0.0,0.0,0.0,0.0,0.0,0.0,0.507749378681183,2.38980674743652,0.0379340387880802,10.3599882125854,4.01597547531128,10.1661853790283,0.0,0.0,0.0,0.0261723920702934,14.3323707580566,26.02,2.15380668640137,0.0,0.0,10.0,13.498556137085,2.17273211479187,0.0,0.0,6.33237028121948,575.280090332031,6.0,0.0,0.0,3.37359476089478,0.0,0.0,632.276123046875,0.516346037387848,210.628082275391,0.0,832.702697753906,0.0,0.471282511949539,231.447448730469,1.0,0.0,0.0,0.0,699.80517578125,0.131445854902267,21.6732196807861,0.0,288.913543701172,0.0,0.0,0.0,0.0189050417393446,0.0,0.0,-0.00777870789170265,0.0,0.0,0.0,-0.00169519090559334,26.5895080566406,3.0,0.0,0.000671955232974142,0.0,0.0,4.0,0.0,15.5649728775024,0.0014538960531354,0.0,0.0,0.0,3.30192732810974,6.0,0.0,0.0,3.0,0.0,1.54589998722076,0.0,0.0,0.0,80.0,0.0,48.0,4.0,3.0,122.105997085571,0.0,1.01162731647491,8.63361835479736,0.882540822029114,75.1471252441406,1.17420744895935,0.0,-48.1893424987793,0.0,0.0,0.0,0.0,-7.98197746276855,0.0,2.0,0.0,45.0654,2.673748254776,0.0,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,4.0,0.0,21.1049995422363,0.0,0.13107393682003,2.0,0.0,0.153812497854233,0.0,0.0,6.0,0.0,3.2,0.0,5.33333333333333,9.43324184417725,0.0,3.0,0.366881847381592,0.0,0.0,0.0,0.5,0.0,0.0,0.29079258441925,0.0,0.0,0.0,0.4,-0.182536885142326,5.53560066223145,0.0,0.413991302251816,0.0,-0.0593830123543739,0.0,0.0,6.0,0.0,0.693,28.0900707244873,0.0,3.20000004768372,0.0,-17.6327533721924,0.0,3.0,0.0,5.33333349227905,-5.73629808425903,0.0,0.0,1.0,0.0,5.0,0.16668339073658,67.0442123413086,0.0,0.0,0.336067348718643,0.0,2.0,0.0,68.5082321166992,6.0,5.5402684211731,3.60095357894897,16.0060234069824,20.0,0.0,1.55219888687134,12.6447582244873,0.0,0.215713113546371,43.0041236877441,0.776099443435669,91.0199966430664,-0.339034646749496,220.423568725586,0.0,3.85825872421265,0.249296993017197,138.364715576172,3.58210253715515,0.117354027926922,12.4138526916504,0.0,3.58496260643005,11.988787651062,4.99156379699707,0.0,0.983563959598541,0.624037981033325,0.0,2.77005553245544,1.20471274852753,0.0,0.0,0.0,243.75846862793,2.18252205848694,12.0,0.0,5.0,0.866025388240814,1.67999994754791,0.0,4.55308198928833,0.0,0.0,0.418607264757156,0.40824830532074,0.577350258827209,2.0,0.784286856651306,0.0,0.0,0.0,0.0,0.25,2.0,0.0,0.0,0.0,1.15470051765442,0.5,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,32.0,0.0,0.0,0.694000005722046,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.70920741558075,0.0,0.0,0.0,0.0,0.0,0.0,0.44518506526947,0.0110880900174379,0.0399412661790848,7.54893827438354,3.30432319641113,5.99627590179443,0.0,0.0,2.0,0.0236783586442471,6.77074480056763,26.3,0.288675129413605,0.0,0.0,5.0,3.33209204673767,0.288675129413605,0.0,0.0,2.33209204673767,146.111511230469,0.0,0.0,0.0,0.0,0.0,0.0,129.773406982422,0.0833333358168602,130.044448852539,0.0,118.43172454834,0.0,0.456663727760315,195.097671508789,1.0,0.0,0.0,1.0,70.2119369506836,0.0,30.8702507019043,1.0,38.9798126220703,0.0,0.0,0.0,0.249892115592957,0.0,0.0,-0.149724051356316,0.0,0.0,0.0,0.0409824810922146,10.6288242340088,0.0,0.0,-0.0115832202136517,0.0,0.0,0.0,0.0,4.58508968353271,-0.00462126126512885,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,1.0,0.10530000180006,0.0,0.0,0.0,31.0,0.0,20.0,3.0,1.0,80.0419979095459,1.0,0.0481125228106976,8.41440582275391,0.0340206921100616,90.3791122436523,0.0,0.0,-56.7329559326172,0.0,0.0,0.0,0.0,-18.4563980102539,0.0,0.0,0.0,21.963,0.851444602012634,0.0,0.0
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,6.0,3.0,38.2419013977051,0.0,0.74176812171936,2.0,0.0,0.316655158996582,0.0,0.0,13.0,0.0,6.45333333333333,0.0,8.33333333333333,14.6928634643555,0.0,12.0,0.176673859357834,1.5,0.0,0.0,4.32674884796143,0.0,0.0,0.562045335769653,0.0,0.0,0.0,0.5,-1.15785777568817,6.481360912323,0.0,0.472626358270645,0.0,-0.166261330246925,0.0,0.0,13.0,0.0,-6.879,79.3511657714844,0.0,6.45333337783813,0.0,-163.469665527344,3.0,3.0,0.0,8.33333301544189,-23.4732494354248,0.0,0.0,3.0,0.0,3.0,0.394854605197906,272.979553222656,0.0,0.0,0.292727530002594,0.0,6.0,0.0,61.8316879272461,13.0,8.50413036346436,6.6349196434021,16.0007858276367,54.0,0.0,3.29253625869751,22.4731369018555,0.0,0.726505875587463,127.378150939941,2.32637763023376,285.070007324219,-0.35003873705864,164.55842590332,0.0,7.66598463058472,1.07660162448883,339.003326416016,3.88559365272522,0.741566359996796,20.4021968841553,0.0,4.70043992996216,11.9963550567627,10.430721282959,0.286930650472641,0.758642256259918,0.465625196695328,0.0,5.9135913848877,1.33310616016388,0.0,0.122729115188122,0.0,102.763526916504,5.75467252731323,22.0,0.0,12.0,2.41421365737915,1.35000002384186,0.0,3.68723630905151,0.0,0.0,0.132578030228615,1.42886900901794,2.28867506980896,3.0,0.273494124412537,0.0,0.0,0.0,1.15470051765442,0.0,6.0,0.0,0.0,1.15470051765442,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,115.139999389648,0.0,0.0,4.0,0.0,270.0,0.0,0.0,-1.79100000858307,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.437954634428024,0.0,0.0,0.0,1.0,0.0,0.0,0.902221083641052,1.72029459476471,0.0542982667684555,18.0068016052246,1.67609882354736,14.4911079406738,0.0,0.0,6.0,0.114446349442005,19.8145141601562,124.83,1.06066012382507,0.0,0.0,12.0,15.3207960128784,1.9112309217453,0.0,0.0,18.9851036071777,444.532653808594,0.0,0.0,0.0,1.74740028381348,0.0,0.0,467.885620117188,0.351763039827347,-46.6262245178223,0.0,549.9990234375,0.0,0.160442620515823,774.060363769531,1.0,0.0,3.0,3.0,473.473083496094,0.0,82.8737411499023,0.0,470.404693603516,0.0,0.0,0.0,0.722767889499664,0.0,1.0,-0.352232396602631,0.0,0.0,0.0,-0.24138905107975,23.919677734375,0.0,0.0,0.63241720199585,0.0,3.1143274307251,0.0,0.0,11.8249702453613,-0.122904643416405,0.0,0.0,0.0,0.75,0.0,13.0,0.0,0.0,0.0,-1.31159996986389,0.0,0.0,0.0,114.0,0.0,54.0,5.0,0.0,182.066995620728,3.0,0.323773354291916,5.24546909332275,0.44395050406456,211.184646606445,0.307429105043411,0.0,-435.057037353516,0.0,0.0,0.0,3.0,-62.4715423583984,0.0,0.0,0.0,34.7782,2.05235648155212,0.0,0.0
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,7.0,3.0,52.7211990356445,0.0,1.36918663978577,0.0,0.0,0.188832223415375,0.0,0.0,10.1730103806228,0.0,3.7856,0.0,1.64571428571429,25.1641407012939,0.0,24.0,0.244097948074341,3.50243234634399,0.0,0.0,9.28120708465576,0.0,0.0,0.132180988788605,0.0,0.0,0.0,0.0,-0.172875717282295,8.98590278625488,0.0,0.456547528505325,0.0785674229264259,-0.0328132398426533,0.0,0.0,10.1730108261108,0.348110347986221,1.6035,22.5170555114746,0.0,3.78559994697571,0.713029801845551,-29.4494132995605,0.0,1.0,0.0,1.6457142829895,-5.58974170684814,3.0,0.0,4.0,0.0,3.0,0.49455514550209,45.1211242675781,0.0,0.0,0.109662301838398,0.0,0.0,2.0,147.833129882812,15.0,10.248104095459,9.29214859008789,14.0089273452759,84.0,0.0,6.112717628479,37.0958595275879,0.0,0.109322257339954,193.346725463867,5.18173933029175,1159.0400390625,-0.295905470848083,358.179290771484,0.0,8.10047149658203,4.12279510498047,468.452453613281,5.57931518554688,3.3086109161377,19.6263256072998,0.0,4.90689039230347,11.994402885437,10.4138488769531,2.57244825363159,0.83293479681015,0.466217368841171,0.0,7.25402021408081,1.41732001304626,4.0,1.60819208621979,0.0,367.613891601562,6.81375741958618,35.0,1.0239018201828,17.0,5.91291666030884,2.23000001907349,0.0,5.91988849639893,0.0,0.0,0.143753379583359,1.09929239749908,5.11854648590088,2.0,0.890677750110626,0.0,0.0,0.0,4.41153478622437,0.0,3.0,0.333333343267441,0.275377541780472,3.02995777130127,1.34123075008392,0.428571432828903,1.0,0.0,0.0,2.10218954086304,1.74706780910492,0.0,0.0,0.0,2.0,0.0,53.7000007629395,0.0,0.0,2.0,0.0,327.0,0.0,0.0,1.15900003910065,0.0,0.75,0.0,0.0,0.0430331490933895,0.0,0.0,4.0,0.20159113407135,0.0,0.0,17.0,0.365496009588242,0.0,15.0,0.867819011211395,0.0,0.0,0.0,0.0,0.0,0.0,1.13499569892883,0.656748175621033,0.0475518777966499,16.4399528503418,3.32958483695984,18.3294811248779,1.0,0.0,0.0,0.152370512485504,27.5756320953369,56.94,2.64564681053162,0.0,0.0,17.0,26.5203971862793,4.39823865890503,0.0,0.0,19.3570995330811,1100.97204589844,0.0,0.0,0.0,6.58242130279541,0.0,0.0,1327.65844726562,0.696422219276428,303.623565673828,0.0,1949.24035644531,0.0,0.225942447781563,539.804321289062,1.0,0.0,0.0,1.0,1782.12927246094,0.139915004372597,33.1694984436035,0.0,1265.52514648438,0.0,0.0,0.0,0.229020684957504,0.63245552778244,1.0,-0.166849657893181,0.0,0.25,0.0,0.0874186158180237,43.2131652832031,0.0,0.0,-0.0502743944525719,0.0,0.0,0.0,5.0,20.4737396240234,0.00845868326723576,0.0,0.0,0.0,4.32963848114014,0.0,0.0,0.0,0.0,0.0,-0.810400009155273,1.0,0.0,0.0,179.0,0.0,84.0,6.0,1.0,188.148996353149,0.0,1.55711317062378,0.798546552658081,2.4375958442688,54.555721282959,3.32194495201111,0.0,-71.3518676757812,0.0,0.0,0.0,5.0,-13.543173789978,0.0,0.0,0.0,57.6404,1.69682800769806,0.0,0.0
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,,5.0,0.0,29.7943992614746,3.0,0.750228106975555,2.0,0.0,0.250434309244156,,,10.0,0.0,4.0,1.0,5.53086419753086,12.879448890686,,9.0,0.205305323004723,0.5,0.0,,0.0,0.0,0.0,0.519272208213806,0.0,1.15470051765442,0.0,0.444444444444444,-0.437660694122314,5.26505661010742,,0.32849195599556,0.0,-0.0744750201702118,3.0,,10.0,0.0,1.552,65.7120361328125,0.0,4.0,0.0,-55.3843879699707,0.0,0.0,0.0,5.53086423873901,-9.42454624176025,0.0,,4.0,1.0,3.0,0.46793258190155,0.0,0.0,0.0,0.40356320142746,0.0,4.0,0.0,60.8343696594238,10.0,6.82825613021851,5.35078239440918,19.0004081726074,42.0,,2.64263653755188,16.3805503845215,0.0,0.0,51.273323059082,1.67761838436127,166.059997558594,-0.275115489959717,171.011032104492,,2.07927203178406,0.842296600341797,144.134048461914,3.09465622901917,0.405357450246811,5.84502506256104,0.0,4.32192802429199,11.9989995956421,8.19867038726807,0.159505814313889,0.601679384708405,0.532118618488312,,4.49251174926758,1.32854306697845,0.0,0.0,,355.733612060547,4.44730615615845,17.0,0.0,9.0,2.05574822425842,1.24000000953674,0.0,3.19627785682678,0.0,,0.47878760099411,1.76478433609009,1.44337570667267,3.0,1.0,0.0,0.0,0.353553384542465,0.866025388240814,0.0,3.0,0.0,0.0,0.0,1.15470051765442,0.400000005960464,1.0,0.0,0.0,0.0,0.0,,0.25,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,126.0,0.0,0.0,1.57299995422363,,0.666666686534882,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.480727761983871,0.0,0.0,0.0,0.0,0.0,,0.405174076557159,1.81872200965881,0.0164309050887823,16.0005779266357,0.0,11.9911794662476,0.0,0.0,4.0,0.142491936683655,19.4696941375732,32.67,1.12268280982971,0.0,0.0,9.0,12.530517578125,1.78458404541016,,,13.9435024261475,236.260955810547,0.0,,0.0,2.07325911521912,,0.0,240.695129394531,0.278520345687866,-13.7115631103516,0.0,275.309051513672,0.0190900880843401,0.200959533452988,299.824676513672,1.0,0.0,0.0,0.0,212.915939331055,0.0,32.3382911682129,0.0,159.336212158203,,0.0,0.0,0.343220502138138,0.0,1.0,-0.170959129929543,0.0,0.0,0.0,-0.0284761376678944,16.0284652709961,0.0,0.0,0.0863198786973953,,0.0,0.0,0.0,7.6016058921814,-0.113425940275192,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,1.34860002994537,0.0,0.0,0.0,72.0,0.0,42.0,4.0,1.0,149.050995826721,1.0,0.258587926626205,7.53839874267578,0.254689574241638,184.722595214844,0.171411111950874,,-155.690628051758,0.0,0.0,0.0,2.0,-26.4932670593262,,0.0,0.0,29.097,1.31855082511902,0.0,0.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,7.0,2.0,39.0854988098145,0.0,0.866386651992798,4.0,0.0,0.132651284337044,0.0,0.0,11.0,0.0,5.625,1.0,7.90123456790123,16.0564842224121,0.0,9.0,0.327400714159012,1.0,0.0,0.0,2.82842707633972,0.0,0.0,0.294144928455353,0.0,0.0,0.0,0.4,-0.390440493822098,8.88774013519287,0.0,0.557713389396667,0.0,-0.0855309218168259,0.0,0.0,11.0,0.0,-1.0504,41.0895538330078,0.0,5.625,0.0,-54.5412330627441,1.0,2.0,0.0,7.90123462677002,-11.9479465484619,0.0,0.0,0.0,0.0,4.0,0.586774408817291,130.16552734375,0.0,0.0,0.279163718223572,0.0,4.0,0.0,98.6019821166992,11.0,7.38347673416138,6.61131620407104,15.9987049102783,44.0,0.0,3.17647862434387,23.167516708374,0.0,0.348265916109085,130.881759643555,2.25717997550964,374.049987792969,-0.351490080356598,263.815673828125,0.0,6.00878524780273,0.877904295921326,350.182220458984,3.73891568183899,0.499600201845169,16.0768756866455,0.0,4.45943164825439,11.9963550567627,8.85337162017822,0.220643550157547,0.826529085636139,0.592565298080444,0.0,5.01974439620972,1.73705303668976,0.0,0.0713865458965302,0.0,243.587768554688,4.7059178352356,23.0,0.0427730940282345,10.0,2.11058974266052,1.57000005245209,0.0,6.84238338470459,0.0,0.0,0.195351764559746,1.10517168045044,1.54044008255005,4.0,0.651734113693237,0.0,0.0,0.0,0.872779250144958,0.5,5.0,0.0,0.0,0.272165536880493,0.894427180290222,0.428571432828903,1.0,0.0,0.0,0.272165536880493,0.942809045314789,0.0,0.0,0.0,1.0,0.0,73.129997253418,0.0,0.0,2.0,1.0,184.0,0.0,0.0,-0.247999995946884,0.0,0.75,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.705855071544647,0.0,0.0,0.0,0.0,0.0,0.0,0.936934113502502,0.00115599995478988,0.0430146716535091,14.0433835983276,0.878527581691742,11.8548192977905,0.0,0.0,4.0,0.0974810943007469,14.9889516830444,75.96,0.89516818523407,0.0,0.0,10.0,10.8821125030518,1.13807117938995,0.0,0.0,10.9928302764893,397.461730957031,0.0,0.0,0.0,1.10848152637482,0.0,0.0,398.048126220703,0.335260391235352,153.878036499023,0.0,438.204193115234,0.0,0.261501520872116,496.110656738281,1.0,0.0,2.0,2.0,345.830230712891,0.0,48.0443420410156,0.0,306.242279052734,0.0,0.0,0.0,0.359595775604248,0.0,1.0,-0.144698187708855,0.0,0.0,0.0,-0.0191472489386797,30.8934116363525,0.0,0.0,0.0491924658417702,0.0,0.814325273036957,0.0,2.0,15.0165605545044,-0.226598292589188,0.0,0.0,0.0,0.333333343267441,0.0,11.0,0.0,0.0,0.0,-0.034000001847744,0.0,0.0,0.0,109.0,0.0,44.0,6.0,2.0,148.076996803284,1.0,0.227266326546669,8.8548002243042,0.248860046267509,109.937637329102,0.179323434829712,0.0,-145.928436279297,0.0,0.0,0.0,2.0,-31.9674663543701,0.0,0.0,0.0,38.6783,1.17897021770477,0.0,0.0
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.0,14.0,5.0,64.0654983520508,3.0,1.60832858085632,5.0,0.0,0.245282605290413,0.0,0.0,19.047619047619,0.0,9.20918367346939,1.0,9.58579881656805,27.6799335479736,0.0,21.0,0.229865148663521,6.35985279083252,0.0,0.0,5.5662636756897,0.0,1.0,0.399609208106995,0.0,1.138267993927,0.0,0.428571428571429,-0.959479987621307,13.9979791641235,0.0,0.412127763032913,0.117851130664349,-0.0906391590833664,3.0,0.0,19.0476188659668,0.16666667163372,1.5092,151.888229370117,0.0,9.20918369293213,0.165963649749756,-364.690582275391,0.0,2.0,0.0,9.58579921722412,-34.4512100219727,1.0,0.0,4.0,1.0,7.0,0.401924192905426,169.820938110352,0.0,0.0,0.422291845083237,0.0,9.0,2.0,228.203689575195,21.0,8.80393695831299,11.4252815246582,19.001256942749,98.0,0.0,6.50804281234741,41.1020660400391,0.0,0.275452613830566,547.927490234375,4.6284875869751,1180.09997558594,-0.348503947257996,370.150482177734,0.0,21.0049953460693,2.70034766197205,888.748229980469,3.13346838951111,1.7373263835907,34.070484161377,0.0,5.39231729507446,11.9974336624146,15.8804693222046,1.01635885238647,0.540166974067688,0.588961064815521,0.0,9.75983905792236,1.40301299095154,0.0,0.560745537281036,0.0,446.695007324219,9.66361618041992,40.0,0.362473607063293,21.0,5.41651582717896,1.57000005245209,0.0,8.95618915557861,0.0,0.0,0.167336493730545,2.66583180427551,4.00667381286621,5.0,0.724547386169434,0.0,0.0,0.353553384542465,2.9625608921051,0.0,6.0,1.19055080413818,0.0,1.67722547054291,0.0,0.5,1.21644043922424,0.0,0.0,1.36354494094849,0.0,0.0,0.0,0.0,5.0,0.0,107.589996337891,0.0,0.0,5.0,1.0,1197.0,0.0,0.0,1.34500002861023,0.0,1.0,0.0,0.0,0.0559016987681389,0.0,0.0,7.0,0.0645284727215767,0.0,0.0,21.0,0.0581285208463669,0.0,5.0,0.600390791893005,0.0,0.0,0.0,2.0,0.0,0.0,1.44156575202942,0.273424416780472,0.0552629381418228,28.4405288696289,0.0,24.9331035614014,2.0,0.0,9.0,0.114897198975086,38.0726661682129,113.04,2.19603204727173,0.0,0.0,21.0,25.7217102050781,2.64943552017212,0.0,0.0,25.2930908203125,964.361877441406,0.0,0.0,0.0,3.03774213790894,0.0,0.0,1051.25830078125,0.504339337348938,123.785049438477,0.0,1306.33959960938,0.0190900880843401,0.14510703086853,1480.28295898438,1.0,0.0,1.0,3.0,1065.79455566406,0.0,89.9509735107422,0.0,1032.16345214844,0.0,0.0,0.0909090936183929,0.617892742156982,1.27060055732727,1.0,-0.349193751811981,0.0,0.365148365497589,0.0,0.0281930826604366,114.132606506348,0.0,0.0,0.115501619875431,0.0,0.0,0.0,4.0,50.6773529052734,-0.260361552238464,0.0,0.0,0.0,0.598408460617065,0.0,9.0,0.531329274177551,0.0,0.0,-0.522899985313416,0.0,0.0,0.0,444.0,0.0,98.0,13.0,0.0,289.155993461609,0.0,0.543943524360657,3.52914094924927,0.640296638011932,246.365447998047,0.551119387149811,0.0,-591.53466796875,0.0,0.0,0.0,7.0,-55.880485534668,0.0,0.0,0.0,70.3366,3.43346071243286,0.0,0.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,,5.0,1.0,46.7098999023438,,6.18614626191061e-09,0.0,0.0,0.427786469459534,,,8.1,1.0,2.93877551020408,,1.75,4.53962087631226,,13.0,0.17916014790535,0.5,0.0,,5.11154460906982,0.0,0.0,0.666126132011414,0.0,0.0,0.0,0.0,-0.507108092308044,5.35391902923584,,0.438623189926147,0.0,-0.0950843840837479,3.0,,8.10000038146973,0.0555555559694767,3.3524,100.81364440918,0.0,2.93877553939819,0.222222223877907,-76.7473526000977,0.0,0.0,0.0,1.75,-14.3903732299805,0.0,,0.0,0.0,7.0,0.413528382778168,68.1937942504883,,,0.150100141763687,0.0,0.0,,50.5295372009277,10.0,9.41702556610107,7.00359439849854,34.9710578918457,48.0,,3.57914757728577,19.9023780822754,0.0,0.175292521715164,38.467098236084,2.9688777923584,79.0400009155273,-0.356718212366104,129.886459350586,,6.4765567779541,1.77611458301544,98.8798904418945,5.6944317817688,1.35156226158142,16.6480255126953,,4.32192802429199,11.9985628128052,7.72361469268799,0.493614852428436,0.565333485603333,0.470818251371384,,4.60906076431274,1.32296979427338,0.0,0.306730449199677,,320.834716796875,4.39026069641113,13.0,0.0211288556456566,10.0,3.34344482421875,1.67999994754791,,3.06358480453491,0.0,,0.286295801401138,0.952529728412628,2.35571956634521,1.0,0.824707448482513,0.0,,0.0,1.30466866493225,0.0,1.0,0.0,0.272165536880493,0.69780433177948,0.0,0.400000005960464,0.0,0.0,0.0,0.111111111938953,0.0,,0.0,,1.0,0.0,20.2299995422363,0.0,,1.0,0.0,110.0,0.0,0.0,2.46600008010864,,0.666666686534882,,,0.0,0.0,,0.0,0.020833333954215,0.0,,10.0,0.0801852867007256,0.0,6.0,0.333873897790909,0.0,0.0,,0.0,0.0,,0.254171311855316,3.78847289085388,0.0427938438951969,33.9127311706543,11.4762105941772,16.1873035430908,0.0,0.0,0.0,1.15544263046274e-09,26.3746089935303,20.23,2.00613451004028,0.0,,10.0,31.2385787963867,2.69851565361023,,,36.3255653381348,646.325500488281,6.0,,0.0,3.27736973762512,,,719.2841796875,0.572210788726807,-129.255584716797,,932.21142578125,0.0,0.46854367852211,296.159393310547,1.0,0.0,,0.0,777.693481445312,0.0731925070285797,53.6385612487793,0.0,346.188537597656,,0.0,0.0,0.150273352861404,0.0,,-0.0175785459578037,,0.0,0.0,-0.0557856149971485,12.3705520629883,6.0,,-0.0263081453740597,,0.0,4.0,0.0,7.01663303375244,0.000335392367560416,0.0,,,3.53277564048767,6.0,0.0,0.0,0.0,0.0,1.94640004634857,0.0,,,76.0,0.0,48.0,4.0,0.0,194.423995018005,,0.854016959667206,13.1701259613037,1.26715743541718,259.142059326172,1.17672204971313,,-197.279510498047,0.0,,,0.0,-36.990535736084,,2.0,,43.1368,2.29033398628235,,
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,3.0,0.0,15.5530996322632,0.0,0.35489821434021,0.0,0.0,0.325882494449615,0.0,0.0,3.2,0.0,1.0,0.0,0.444444444444444,7.24682807922363,0.0,1.0,0.152137994766235,1.0,0.0,0.0,1.41421353816986,0.0,0.0,0.278877586126328,0.0,0.0,0.20412415266037,0.0,-0.1619543582201,2.57296586036682,0.0,0.519117474555969,0.20412415266037,-0.0793200433254242,0.0,0.0,3.20000004768372,0.0,-0.0667,29.4278869628906,0.0,1.0,0.0,-17.0898456573486,0.0,1.0,0.0,0.444444447755814,-8.37005710601807,1.0,0.0,1.0,0.0,3.0,0.44437164068222,138.173080444336,0.0,0.0,0.263769000768661,0.0,0.0,0.0,76.0947113037109,5.0,5.23300647735596,2.73071002960205,15.9977836608887,22.0,0.0,1.55047678947449,9.55117225646973,0.0,0.425354152917862,44.1909713745117,0.970470190048218,61.0200004577637,-0.339681208133698,234.251159667969,0.0,7.37061405181885,0.569235920906067,136.038177490234,3.26224732398987,0.0833333358168602,22.6898136138916,0.0,3.32192802429199,11.9970207214355,3.69867062568665,0.0,0.536478757858276,0.410872399806976,0.0,2.3938467502594,1.37436151504517,0.0,0.0,0.0,186.669342041016,2.03607535362244,9.0,0.0,5.0,1.39384686946869,1.57000005245209,0.0,1.37958300113678,0.0,0.0,0.454169511795044,0.288675129413605,0.40824830532074,2.0,0.574645817279816,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,16.0,0.0,0.102062076330185,-0.138999998569489,0.0,0.5,0.0,1.0,0.0416666679084301,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.721122443675995,0.0,0.0,0.0,0.0,0.0,0.0,0.41878205537796,0.00199808995239437,0.0698486790060997,6.54893827438354,21.6102066040039,5.99627590179443,0.0,0.0,0.0,0.137933522462845,5.43865299224854,26.3,0.40824830532074,0.0,0.0,5.0,1.33209192752838,0.0,0.0,0.0,0.0,102.42520904541,0.0,0.0,0.0,0.0,0.0,0.0,106.721130371094,0.0589255653321743,143.659881591797,0.0,77.1804733276367,0.0,0.542436063289642,188.647827148438,1.0,0.0,0.0,1.0,15.5250473022461,0.0,48.4563255310059,0.0,0.0,0.0,0.0,0.0,0.279180258512497,0.0,0.0,-0.147235631942749,0.0,0.0,0.0,0.0507485680282116,4.92744493484497,0.0,0.0,-0.0431030578911304,0.0,0.0,0.0,1.0,1.94394731521606,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0447000004351139,0.0,0.0,0.0,23.0,0.0,22.0,2.0,0.0,68.0309982299805,1.0,0.0833333358168602,18.6456928253174,0.0,90.5912704467773,0.0,0.0,-52.6096496582031,0.0,0.0,0.0,2.0,-25.7665138244629,0.0,0.0,0.0,15.576,0.838484525680542,0.0,0.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0,7.0,3.0,61.2617988586426,0.0,1.26833164691925,0.0,0.0,0.246005609631538,0.0,0.0,10.1730103806228,0.0,3.7856,0.0,1.64571428571429,17.7181053161621,0.0,24.0,0.20521380007267,4.50879764556885,0.0,0.0,10.8201303482056,0.0,0.0,0.290859013795853,0.0,0.0,0.0,0.0,-0.337766021490097,8.62560367584229,0.0,0.529376745223999,0.0785674229264259,-0.0509702488780022,0.0,0.0,10.1730108261108,0.361111104488373,2.4371,54.9699821472168,0.0,3.78559994697571,0.667927622795105,-63.8350257873535,0.0,1.0,0.0,1.6457142829895,-9.63296127319336,2.0,0.0,2.0,0.0,7.0,0.409951001405716,65.5611114501953,0.0,0.0,0.110833071172237,0.0,0.0,2.0,134.021865844727,15.0,10.4352607727051,8.74855899810791,14.0050926208496,84.0,0.0,5.45923089981079,34.4218940734863,0.0,0.15080814063549,155.635650634766,4.51051473617554,814.030029296875,-0.29286715388298,308.286224365234,0.0,8.77614212036133,3.4849259853363,358.003723144531,5.82257175445557,2.60773539543152,20.1874809265137,0.0,4.90689039230347,11.8500003814697,10.4138488769531,1.95710909366608,0.846901714801788,0.447465807199478,0.0,7.25402021408081,1.38679361343384,3.0,1.14622843265533,0.0,369.170806884766,6.79400014877319,30.0,0.696501433849335,17.0,6.01870203018188,2.45000004768372,0.0,5.2353253364563,0.0,0.0,0.161911249160767,1.07690334320068,5.01561307907104,1.0,0.849191844463348,0.0,0.0,0.0,4.33038425445557,0.0,1.0,0.5,0.358304977416992,3.0003650188446,1.04397451877594,0.428571432828903,0.0,0.0,0.0,2.17685413360596,2.14426136016846,0.0,0.0,0.0,3.0,0.0,,0.0,0.0,3.0,0.0,330.0,0.0,0.0,1.28199994564056,0.0,0.75,0.0,0.0,0.0416666679084301,0.0,0.0,3.0,0.160207107663155,0.0,0.0,17.0,0.256880134344101,0.0,15.0,0.709140956401825,0.0,0.0,0.0,0.0,0.0,0.0,0.823504567146301,0.00223728991113603,0.0464366190135479,16.079963684082,3.55673575401306,17.8309268951416,1.0,0.0,0.0,0.147042647004128,26.7170867919922,55.43,2.82085967063904,0.0,0.0,17.0,25.8280372619629,4.25422382354736,0.0,0.0,18.1909141540527,1085.28540039062,6.0,0.0,0.0,6.35921239852905,0.0,0.0,1308.25805664062,0.632979512214661,181.840515136719,0.0,1919.77612304688,0.0,0.252102106809616,504.841400146484,1.0,0.0,0.0,1.0,1743.04187011719,0.1385707706213,42.345874786377,0.0,1192.01025390625,0.0,0.0,0.0,0.128570348024368,0.70710676908493,0.0,-0.0837952494621277,0.0,0.0,0.0,0.0525456219911575,43.1561470031738,5.0,0.0,-0.041881013661623,0.0,0.0,2.0,1.0,20.4405422210693,0.0148289557546377,0.0,0.0,0.0,7.24288654327393,6.0,0.0,0.0,1.0,0.0,0.0472999997437,2.0,0.0,0.0,186.0,0.0,84.0,6.0,1.0,186.152996063232,0.0,1.39522325992584,12.526008605957,1.92890560626984,126.445701599121,2.49486064910889,0.0,-146.837677001953,0.0,0.0,0.0,1.0,-22.1583957672119,0.0,4.0,0.0,60.7471,2.12194681167603,0.0,0.0
-InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.0,10.0,2.0,75.1922988891602,0.0,0.598296284675598,0.0,0.0,0.175065979361534,0.0,0.0,13.9591836734694,0.0,5.080078125,1.0,2.49215792320173,16.8516902923584,0.0,32.0,0.336971610784531,3.76916909217834,0.0,0.0,11.6942844390869,0.0,0.0,0.43255278468132,0.0,1.34123075008392,0.0,0.0476190476190476,-0.633592903614044,14.1423749923706,0.0,0.397567510604858,0.0680413842201233,-0.0759102329611778,0.0,0.0,13.9591836929321,0.451723903417587,1.327,115.28653717041,0.0,5.080078125,0.84148120880127,-168.868942260742,0.0,2.0,0.0,2.49215793609619,-20.2320461273193,2.0,0.0,2.0,1.0,16.0,0.191295549273491,138.551712036133,0.0,0.0,0.186427906155586,0.0,1.0,0.0,151.239410400391,19.0,10.5556564331055,10.6228189468384,15.995924949646,106.0,0.0,5.94035816192627,38.2123107910156,0.0,0.268375068902969,221.531845092773,5.06911087036133,814.049987792969,-0.34759721159935,292.951171875,0.0,10.7337923049927,3.40149879455566,429.107818603516,4.56927442550659,2.14695405960083,20.7913875579834,0.0,5.24792766571045,11.9989995956421,13.6209554672241,1.47218537330627,0.90923273563385,0.482065081596375,0.0,8.98120021820068,1.07092809677124,0.0,0.81442254781723,0.0,377.709777832031,8.91777420043945,32.0,0.46329864859581,21.0,7.64322423934937,2.45000004768372,0.0,11.068229675293,0.0,0.0,0.149858996272087,2.02133393287659,5.76789236068726,5.0,0.731624960899353,0.0,0.0,0.16666667163372,4.83702182769775,0.5,5.0,0.863054394721985,0.836019217967987,3.29300928115845,2.08794903755188,0.5,0.0,0.185892507433891,0.0,2.22371411323547,3.40380263328552,0.0,2.0,0.0,2.0,0.0,77.5400009155273,0.0,0.0,2.0,2.0,683.0,0.0,0.0,1.80200004577637,0.0,1.0,0.0,0.0,0.0279508493840694,0.0,0.0,4.0,0.14139948785305,0.0,0.0,21.0,0.20923838019371,0.0,6.0,0.567447245121002,0.0,0.0,0.0,0.0,0.0,0.0,0.831183075904846,2.14681100845337,0.0402729772031307,21.6289024353027,3.66659784317017,22.6889133453369,0.0,0.0,1.0,0.0423052199184895,35.1005973815918,77.54,4.78787231445312,0.0,0.0,21.0,35.7095947265625,6.47844696044922,0.0,0.0,23.8272018432617,1257.82116699219,12.0,0.0,1.0,8.81505870819092,0.0,2.0,1511.96179199219,1.14233660697937,69.6408157348633,0.0,2244.71923828125,0.125,0.237119242548943,756.207458496094,1.0,0.0,2.0,1.0,2122.68774414062,0.284488052129745,59.9809150695801,0.0,1499.576171875,0.0,0.0610843934118748,0.0,0.263081818819046,0.0,0.0,-0.12129382789135,0.0,0.0,0.0,-0.0056201908737421,66.0442810058594,7.0,0.0,0.0194474253803492,0.0,0.100000001490116,5.0,0.0,35.5066337585449,-0.00104729842860252,0.0,0.0,0.0,4.84204006195068,12.0,0.0,2.55426740646362,2.0,0.0,1.46519994735718,0.0,0.0,0.0,318.0,0.0,106.0,9.0,2.0,242.172994613647,0.0,1.94040560722351,8.52889633178711,2.21842908859253,223.310348510742,2.43403148651123,0.0,-327.099609375,0.0,0.0,0.0,0.0,-39.1895294189453,0.0,5.0,0.0,66.6002,2.47584867477417,0.0,0.0
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.0,12.0,3.0,97.1956024169922,0.0,1.94034457206726,2.0,0.0,0.185929581522942,0.0,0.0,19.3222354340071,0.0,6.25,0.0,2.48601989116157,32.5257949829102,0.0,59.0,0.254792869091034,9.15236949920654,0.0,0.0,20.1967220306396,0.0,6.0,0.352949559688568,0.0,8.84229755401611,0.0,0.0689655172413793,-0.786539018154144,13.7600154876709,0.0,0.505244076251984,0.0721687823534012,-0.0941168069839478,0.0,0.0,19.3222351074219,0.42502373456955,1.5576,132.827072143555,0.0,6.25,1.11664521694183,-296.001739501953,0.0,0.0,0.0,2.48601984977722,-35.4193992614746,0.0,0.0,3.0,3.0,6.0,0.451712191104889,214.108856201172,0.0,0.0,0.19003514945507,0.0,2.0,0.0,243.507369995117,26.0,12.7961540222168,15.4422302246094,15.9989414215088,154.0,0.0,9.66062450408936,59.6402053833008,0.0,0.349017858505249,542.64990234375,9.19195461273193,2599.05004882812,-0.39275997877121,396.940246582031,0.0,16.2452430725098,8.25270652770996,884.571105957031,4.53787565231323,6.91933345794678,26.481294631958,0.0,5.70043992996216,11.8999996185303,18.9054126739502,5.22617816925049,0.857958197593689,0.500280737876892,0.0,12.1705045700073,1.45723700523376,4.0,3.84146618843079,0.0,399.352203369141,12.3200855255127,54.0,2.76368594169617,29.0,11.5402040481567,3.22000002861023,0.0,9.26127624511719,0.0,0.0,0.0948407351970673,3.17036509513855,9.71610736846924,5.0,0.650982141494751,0.0,0.0,0.321975260972977,7.81933259963989,0.16666667163372,5.0,0.0,1.78144609928131,5.81146240234375,4.4391918182373,0.5,0.0,0.55756676197052,0.0,4.43084764480591,3.99719643592834,0.0,2.31898379325867,0.0,3.0,0.0,94.8300018310547,0.0,0.0,3.0,3.0,1425.0,0.0,0.0,1.02100002765656,0.0,1.0,0.0,0.0,0.0721687823534012,0.0,0.0,5.0,0.33823236823082,1.10520946979523,0.0,29.0,0.772049725055695,0.0,0.0,0.647050440311432,0.0,0.0,0.0,0.0,0.0,0.0,1.44193518161774,0.735649287700653,0.0431670360267162,29.8723449707031,1.12876236438751,30.6604595184326,0.0,0.0,2.0,0.141013249754906,51.3209190368652,94.83,8.85081577301025,0.0,0.0,29.0,64.8661346435547,15.5307750701904,0.0,0.0,60.4200325012207,2335.2333984375,0.0,0.0,2.0,23.1628379821777,0.0,0.0,2967.90405273438,2.16621994972229,180.419418334961,0.0,4843.1376953125,0.224923878908157,0.176106959581375,1367.08215332031,1.0,0.0,3.0,3.0,5443.4951171875,1.0276038646698,84.2182922363281,0.0,4626.8662109375,0.0,0.272967100143433,0.0,0.522666752338409,0.0,0.0,-0.116196513175964,0.0,0.0,0.0,-0.193211480975151,106.362754821777,5.0,0.0,0.0700110420584679,0.0,1.6427845954895,0.0,6.0,46.6282272338867,0.0207771603018045,0.0,0.0,0.0,6.86643552780151,0.0,4.0,8.00386810302734,1.0,3.0,-0.857699990272522,4.0,0.0,0.0,496.0,0.0,154.0,11.0,2.0,332.225991249084,2.0,5.72290229797363,3.45054459571838,9.73078632354736,216.520812988281,13.3864507675171,0.0,-482.511047363281,0.0,0.0,0.0,6.0,-57.7369956970215,0.0,0.0,0.0,95.0484,2.55839395523071,0.0,0.0
-InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,0.0,10.0,1.0,25.6646995544434,0.0,0.141044348478317,0.0,0.0,0.16155518591404,0.0,0.0,13.9591836734694,0.0,5.78,0.0,2.88,14.9216556549072,0.0,29.0,0.372160971164703,4.70643424987793,0.0,0.0,11.3806419372559,0.0,0.0,0.50331711769104,0.0,0.0,0.0,0.0952380952380952,-0.674242377281189,15.8533267974854,0.0,0.489204436540604,0.117851130664349,-0.0728664919734001,0.0,0.0,13.9591836929321,0.274971663951874,3.182,161.152786254883,0.0,5.78000020980835,0.544827580451965,-215.879867553711,0.0,3.0,0.0,2.88000011444092,-23.3304958343506,2.0,0.0,0.0,0.0,18.0,0.143599316477776,119.918235778809,0.0,0.0,0.209605023264885,0.0,2.0,0.0,159.028625488281,19.0,11.491304397583,10.424334526062,31.9720726013184,102.0,0.0,6.33429670333862,35.0603446960449,0.0,0.211927428841591,213.03434753418,5.07208108901978,499.070007324219,-0.371133744716644,281.0458984375,0.0,15.5203409194946,3.86295175552368,376.488372802734,4.10147190093994,2.70886492729187,27.4285736083984,0.0,5.24792766571045,11.9962186813354,13.4054126739502,1.7320464849472,0.952752768993378,0.572853147983551,0.0,9.14786720275879,1.20565688610077,0.0,1.03120076656342,0.0,445.927520751953,8.49438858032227,27.0,0.591856837272644,21.0,7.10202932357788,2.00999999046326,0.0,13.1510953903198,0.0,0.0,0.163838446140289,1.3717850446701,5.88682413101196,5.0,0.78807258605957,0.0,0.0,0.0,4.59363174438477,0.0,4.0,0.5,0.414266437292099,3.30791139602661,0.0,0.5,0.400000005960464,0.0,2.0,2.19343996047974,0.0,0.0,0.0,0.0,2.0,0.0,118.680000305176,0.0,1.0,2.0,1.0,701.0,0.0,0.0,3.32699990272522,0.0,1.0,0.0,0.0,0.102062076330185,0.0,0.0,2.0,0.148484319448471,0.0,0.0,21.0,0.181132480502129,0.0,11.0,0.49668288230896,0.0,0.0,0.0,0.0,0.0,0.0,0.665355145931244,0.14508481323719,0.0484735853970051,28.5311241149902,6.80670213699341,26.6095199584961,0.0,0.0,2.0,0.00889682862907648,40.8041305541992,118.68,3.28471231460571,0.0,0.0,21.0,41.4958534240723,4.77707195281982,0.0,0.0,32.5471611022949,1356.65380859375,10.0,0.0,0.0,6.46119165420532,0.0,2.0,1621.06530761719,0.658393144607544,-3.75395774841309,0.0,2288.08251953125,0.0,0.256904035806656,758.005554199219,1.0,0.0,1.0,2.0,2099.146484375,0.107262946665287,68.6597671508789,0.0,1744.9150390625,0.0,0.0,0.0,0.281095534563065,0.0,0.0,-0.155013367533684,0.0,0.0,0.0,0.0737217962741852,56.5025901794434,7.0,0.0,-0.0291728228330612,0.0,0.595275402069092,2.0,1.0,35.8985481262207,-0.0663832873106003,0.0,0.0,0.0,6.07259321212769,11.0,2.0,0.0,1.0,1.0,-0.380899995565414,0.0,0.0,0.0,318.0,1.0,102.0,9.0,0.0,266.216996192932,2.0,1.38852727413177,11.5085954666138,1.71969139575958,284.799865722656,1.83527803421021,0.0,-381.517181396484,0.0,0.0,0.0,1.0,-41.2311935424805,0.0,4.0,0.0,68.9229,2.56118726730347,0.0,0.0
-InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,0.0,11.0,0.0,34.0452003479004,0.0,0.521800935268402,0.0,0.0,0.337783455848694,0.0,0.0,17.4156378600823,0.0,7.70914127423823,0.0,3.75887573964497,26.4701042175293,0.0,38.0,0.225197523832321,10.957688331604,0.142857149243355,0.0,16.6691360473633,0.0,0.0,0.401812672615051,0.0,0.0,0.0,0.111111111111111,-0.666546702384949,18.232141494751,0.0,0.460145354270935,0.117851130664349,-0.0500796735286713,0.0,0.0,17.4156379699707,0.377033710479736,3.6913,175.46565246582,0.0,7.70914125442505,0.580272614955902,-291.071105957031,0.0,3.0,0.0,3.75887584686279,-21.8690528869629,3.0,0.0,4.0,0.0,18.0,0.226626381278038,47.3038177490234,0.0,0.0,0.209620893001556,0.0,3.0,0.0,261.219573974609,24.0,11.6405582427979,13.530873298645,31.9720726013184,130.0,0.0,8.37937355041504,47.8678932189941,0.0,0.0715833380818367,433.323913574219,6.44461059570312,1212.07995605469,-0.378096610307693,395.295104980469,0.0,15.6517019271851,4.9187331199646,655.735046386719,4.11079978942871,3.48682379722595,23.6852149963379,0.0,5.58496236801147,11.9943323135376,16.5182971954346,2.30371904373169,0.804021954536438,0.482843458652496,0.0,11.7203464508057,1.16961514949799,0.0,1.33746612071991,0.0,613.517822265625,10.5790491104126,39.0,0.842058122158051,27.0,9.07678031921387,2.33999991416931,0.0,11.5518245697021,0.0,0.0,0.101270936429501,1.43883216381073,7.6777491569519,6.0,0.928416669368744,0.0,0.0,0.0,6.41850185394287,0.0,5.0,0.5,0.441638320684433,4.60254621505737,0.0,0.454545468091965,1.06365919113159,0.0,2.0,3.43117141723633,0.0,0.0,0.0,0.0,0.0,0.0,112.309997558594,0.0,1.0,0.0,0.0,1290.0,0.0,0.0,3.39000010490417,0.0,0.833333313465118,0.0,1.0,0.102062076330185,0.0,0.0,4.0,0.182595908641815,0.0,0.0,27.0,0.181140303611755,0.0,16.0,0.598187327384949,0.0,0.0,0.0,0.0,0.0,0.0,0.992302656173706,0.202050253748894,0.0358420684933662,33.89111328125,1.08602857589722,33.4401702880859,0.0,0.0,3.0,0.0286198407411575,49.4412994384766,112.31,3.68395328521729,0.0,0.0,27.0,50.8839721679688,5.64471054077148,0.0,0.0,43.5204277038574,1802.4521484375,10.0,0.0,0.0,8.19163990020752,0.0,2.0,2171.34350585938,0.720680296421051,129.768615722656,0.0,3101.12280273438,0.0,0.227870553731918,1096.20349121094,1.0,0.0,0.0,2.0,3071.43969726562,0.11977531015873,56.7789459228516,0.0,2867.53491210938,0.0,0.0,0.0,0.477977275848389,0.0,1.0,-0.262556284666061,0.0,0.0,0.0,-0.0298000331968069,135.737518310547,7.0,0.0,0.108117580413818,0.0,0.5,2.0,1.0,80.3833618164062,-0.129957720637321,0.181818187236786,0.0,0.0,6.07259321212769,11.0,3.0,0.0,1.0,1.0,0.449499994516373,0.0,0.0,0.0,454.0,1.0,130.0,10.0,0.0,328.267994880676,2.0,1.58810973167419,4.88658952713013,2.07134246826172,265.526489257812,2.33332943916321,0.0,-440.468475341797,0.0,0.0,0.0,5.0,-33.0937309265137,0.0,4.0,0.0,91.5052,6.15851545333862,0.0,0.0
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,3.0,2.0,16.0034008026123,0.0,0.284937620162964,2.0,0.0,0.24248106777668,0.0,0.0,5.0,0.0,2.25,0.0,4.0,5.76403522491455,0.0,2.0,0.251856952905655,0.0,0.0,0.0,1.0,0.0,0.0,0.326460838317871,0.0,0.0,0.0,0.25,-0.299369126558304,3.22413992881775,0.0,0.516043961048126,0.0,-0.0967748314142227,0.0,0.0,5.0,0.0,-3.0218,29.4927387237549,0.0,2.25,0.0,-27.0452499389648,1.0,1.0,0.0,4.0,-8.74271678924561,0.0,0.0,1.0,0.0,3.0,0.234574869275093,163.415954589844,0.0,0.0,0.292110592126846,0.0,1.0,0.0,60.8480758666992,5.0,5.35575437545776,2.63991904258728,15.9982576370239,16.0,0.0,1.18953263759613,9.55796527862549,0.0,0.543691396713257,55.7985305786133,0.597862660884857,61.0299987792969,-0.350001335144043,202.443969726562,0.0,8.51735782623291,0.174620419740677,185.643936157227,3.3654956817627,0.0,28.3375873565674,0.0,3.32192802429199,11.9966878890991,4.28445720672607,0.0,0.468703866004944,0.564371883869171,0.0,2.27005553245544,1.31499075889587,0.0,0.0,0.0,137.15153503418,1.80209517478943,10.0,0.0,4.0,0.816496610641479,1.35000002384186,0.0,2.15740942955017,0.0,0.0,0.297341287136078,0.40824830532074,0.0,1.0,0.456308603286743,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,63.3199996948242,0.0,0.0,1.0,0.0,18.0,0.0,0.0,-3.34999990463257,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.673539161682129,0.0,0.0,0.0,0.0,0.0,0.0,0.617644727230072,1.41967225074768,0.0942802876234055,6.90892601013184,10.6788215637207,4.8303689956665,0.0,0.0,1.0,0.0883763134479523,5.60483837127686,67.77,0.40824830532074,0.0,0.0,4.0,3.10693192481995,0.0,0.0,0.0,0.0,96.9404983520508,0.0,0.0,0.0,0.0,0.0,0.0,84.3220977783203,0.0645497217774391,104.320457458496,0.0,72.0672760009766,0.0,0.360448062419891,275.624542236328,1.0,0.0,1.0,1.0,30.919132232666,0.0,57.4249572753906,0.0,0.0,0.0,0.0,0.0,0.25019508600235,0.0,0.0,-0.089219331741333,0.0,0.0,0.0,-0.0849447548389435,6.22886562347412,0.0,0.0,0.049066536128521,0.0,0.5,0.0,0.0,2.52413654327393,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,-1.19149994850159,0.0,0.0,0.0,19.0,0.0,16.0,2.0,0.0,70.0269985198975,1.0,0.0372678004205227,10.747612953186,0.0,98.1235122680664,0.0,0.0,-89.9806289672852,0.0,0.0,0.0,1.0,-29.0873680114746,0.0,0.0,0.0,15.5826,0.781792879104614,0.0,0.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,5.0,1.0,55.7243003845215,0.0,0.207541689276695,0.0,0.0,0.366536527872086,0.0,0.0,8.1,0.0,2.93877551020408,0.0,1.55017301038062,12.641655921936,0.0,12.0,0.199986681342125,0.0,0.5,0.0,1.41421353816986,0.0,0.0,0.338658332824707,0.0,0.0,0.0,0.1,-0.282291799783707,6.1987509727478,0.0,0.488535165786743,0.0962250456213951,-0.0465005114674568,0.0,0.0,8.10000038146973,0.248005643486977,1.1599,36.1309051513672,0.0,2.93877553939819,0.318447262048721,-30.1172504425049,0.0,3.0,0.0,1.55017304420471,-4.96106338500977,1.0,0.0,1.0,0.0,8.0,0.205306932330132,21.0533828735352,0.0,0.0,0.23879100382328,0.0,1.0,0.0,70.5574645996094,10.0,8.0243616104126,5.73548746109009,15.9959201812744,48.0,0.0,2.7536633014679,19.0383434295654,0.0,0.0644560009241104,58.8138313293457,1.97973811626434,234.050003051758,-0.293507546186447,216.015258789062,0.0,4.07186317443848,1.38297247886658,180.0615234375,3.56071877479553,0.65975022315979,12.4662160873413,0.0,4.32192802429199,11.993597984314,7.72361469268799,0.252809941768646,0.815289437770844,0.470872312784195,0.0,4.6258978843689,1.16471445560455,0.0,0.0864295363426208,0.0,305.578460693359,4.32162237167358,18.0,0.0105409258976579,10.0,3.38456106185913,1.46000003814697,0.0,3.71914076805115,0.0,0.0,0.249167785048485,0.897568464279175,2.34356737136841,3.0,0.935544013977051,0.0,0.0,0.0,1.16404354572296,0.333333343267441,2.0,0.0,0.350732952356339,0.566452920436859,0.666666686534882,0.400000005960464,0.816496610641479,0.0,0.0,0.111111111938953,2.14913988113403,0.0,0.0,0.0,0.0,0.0,63.6399993896484,0.0,1.0,0.0,0.0,112.0,0.0,0.0,0.834999978542328,0.0,0.666666686534882,1.0,0.0,0.0288675129413605,0.0,0.0,2.0,0.0706449747085571,0.0,0.0,10.0,0.0652283281087875,0.0,5.0,0.661341667175293,0.0,0.0,0.0,0.0,0.0,0.0,0.551267504692078,0.0070728100836277,0.0381659530103207,12.6289024353027,1.59854209423065,12.1040439605713,0.0,0.0,1.0,0.0334812104701996,16.9895553588867,63.64,2.12537145614624,0.0,0.0,10.0,14.62965965271,2.80400538444519,0.0,0.0,9.60148525238037,393.573913574219,5.0,0.0,0.0,2.82290863990784,0.0,0.0,440.985931396484,0.306806236505508,105.398658752441,0.0,589.127807617188,0.0,0.382344335317612,272.267028808594,1.0,0.0,0.0,0.0,414.143920898438,0.0884900167584419,27.654764175415,0.0,175.712432861328,0.0,0.0,0.0,0.240893259644508,0.0,0.0,-0.136895745992661,0.0,0.0,0.0,-0.0305178519338369,17.6460781097412,0.0,0.0,0.0779091194272041,0.0,0.5,2.0,0.0,9.69356918334961,-0.0146015724167228,0.0,0.0,0.0,0.5,5.0,2.0,0.0,0.0,0.0,0.0841000005602837,0.0,0.0,0.0,75.0,1.0,48.0,4.0,2.0,134.073997497559,2.0,0.681834280490875,2.16210627555847,0.65086829662323,110.616600036621,0.472391486167908,0.0,-92.2054901123047,0.0,0.0,0.0,0.0,-15.1885480880737,0.0,1.0,0.0,36.767,2.27206873893738,1.0,0.0
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,11.0,6.0,0.0,88.0130996704102,0.0,1.65480923652649,0.0,0.0,0.31385213136673,0.0,0.0,13.44,0.0,2.22222222222222,0.0,0.473372781065089,5.71320676803589,0.0,70.0,0.0799847394227982,0.0,0.0,0.0,0.0,0.0,0.0,0.852740228176117,0.0,0.0,0.134668782353401,0.0,-1.40846920013428,6.72227001190186,0.0,0.395254999399185,0.875347077846527,-0.127754911780357,11.0,0.0,13.4399995803833,3.41489005088806,5.8616,363.399475097656,0.0,2.22222232818604,10.5035638809204,-600.226135253906,0.0,0.0,0.0,0.473372787237167,-54.4433898925781,0.0,0.0,0.0,9.0,0.0,0.374512135982513,12.7996015548706,0.0,0.0,0.226789236068726,0.0,0.0,0.0,62.7554817199707,21.0,17.1881408691406,17.550178527832,34.9789161682129,164.0,0.0,9.85243892669678,42.2467918395996,0.0,0.0196070689707994,103.653099060059,13.0620403289795,256.109985351562,-0.189911141991615,96.1319808959961,0.0,8.53345680236816,15.9948968887329,158.780990600586,9.57581233978271,14.6378126144409,13.0719757080078,0.0,5.39231729507446,11.9985313415527,16.0773506164551,13.1021499633789,0.686536431312561,0.410101443529129,0.0,9.1160249710083,1.17986857891083,1.0,10.4271688461304,0.0,640.005859375,11.7900638580322,22.0,7.06581735610962,25.0,13.9834394454956,1.35000002384186,0.0,2.9576621055603,0.0,0.0,0.136416077613831,4.779700756073,12.7873115539551,0.0,0.980392932891846,0.0,0.0,0.716506361961365,11.3360023498535,0.0,0.0,0.0,5.76606512069702,8.92353630065918,0.0,0.5,0.0,2.41790843009949,0.0,6.01158380508423,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,612.0,0.0,0.134668782353401,5.97900009155273,0.0,1.0,0.0,0.0,0.937809228897095,0.0,0.0,0.0,3.85983943939209,20.1674957275391,0.0,25.0,12.4850835800171,0.0,0.0,0.147259771823883,0.0,0.0,0.0,0.0,0.0,0.0,0.243228659033775,28.6899490356445,0.0200243052095175,105.840286254883,0.0,46.4691123962402,0.0,1.0,0.0,0.246168226003647,125.025894165039,0.0,17.9416656494141,0.0,0.0,25.0,277.422973632812,37.7298583984375,0.0,0.0,257.476348876953,3737.89013671875,0.0,0.0,0.0,74.986930847168,0.0,0.0,5521.00732421875,5.49936676025391,-460.541473388672,0.0,10761.94140625,0.850397050380707,0.0970427170395851,1078.23742675781,1.0,0.0,0.0,0.0,11185.0244140625,7.32742929458618,96.471076965332,0.0,5540.1494140625,0.0,3.20014452934265,0.0,0.537679433822632,0.0,0.0,0.0640422403812408,0.0,0.0,0.0,-0.113140396773815,31.6741523742676,0.0,0.0,-0.516125321388245,0.0,0.0,0.0,2.0,14.6257524490356,0.0987905934453011,0.0,0.0,0.0,0.0,0.0,0.0,5.41988611221313,0.0,0.0,5.35629987716675,8.0,0.0,0.0,218.0,0.0,164.0,5.0,0.0,510.092987060547,0.0,21.6349868774414,5.79819583892822,46.4662895202637,556.673461914062,95.3409118652344,0.0,-919.456420898438,0.0,0.0,0.0,0.0,-83.3991088867188,0.0,0.0,0.0,92.452,2.10979866981506,0.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,3.0,0.0,20.050500869751,0.0,0.291076570749283,0.0,0.0,0.351259112358093,0.0,,5.0,0.0,2.25,1.0,4.0,8.17724227905273,,2.0,0.170300960540771,0.0,0.0,,0.0,0.0,0.0,0.196308359503746,0.0,0.0,0.0,0.25,-0.0586995594203472,3.29497289657593,0.0,0.437115848064423,0.0,-0.0265947785228491,0.0,,5.0,0.0,0.2294,15.4530906677246,0.0,2.25,0.0,-4.6207389831543,0.0,0.0,0.0,4.0,-2.09349989891052,0.0,0.0,0.0,0.0,3.0,0.344836950302124,0.0,0.0,0.0,0.173324480652809,0.0,1.0,0.0,63.2653656005859,5.0,5.63900327682495,3.30267548561096,16.0168151855469,16.0,0.0,1.27700138092041,10.5227575302124,0.0,0.0,18.9174270629883,0.928863227367401,80.0299987792969,-0.275394976139069,225.490234375,,2.21619081497192,0.163299322128296,67.4254379272461,2.82572150230408,0.0,7.8989405632019,0.0,3.32192802429199,11.9989995956421,4.28445720672607,0.0,0.953506112098694,0.645217478275299,,2.27005553245544,1.42717027664185,0.0,0.0,0.0,280.568084716797,1.80209517478943,11.0,0.0,4.0,0.816496610641479,1.35000002384186,0.0,1.84650695323944,0.0,,0.138189539313316,0.40824830532074,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,18.0,0.0,0.0,-0.275000005960464,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.803691625595093,0.0,0.0,0.0,0.0,0.0,0.0,0.240317568182945,0.0082446401938796,0.0281533822417259,6.49444532394409,4.37461805343628,5.24582433700562,0.0,0.0,1.0,0.0883395969867706,4.88583660125732,32.67,0.40824830532074,0.0,0.0,4.0,2.66418385505676,0.0,,0.0,0.0,103.42862701416,0.0,0.0,0.0,0.0,0.0,0.0,89.8000946044922,0.200000002980232,170.412368774414,0.0,79.2500381469727,0.0,0.565301597118378,83.8946685791016,1.0,0.0,0.0,0.0,27.2843933105469,0.0,15.3605871200562,0.0,0.0,,0.0,0.0,0.0653609186410904,0.0,1.0,-0.041026946157217,0.0,0.0,0.0,0.0393256060779095,6.92853164672852,0.0,0.0,-0.0309791192412376,,0.0,0.0,0.0,3.01149106025696,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0908000022172928,0.0,0.0,0.0,19.0,0.0,16.0,2.0,2.0,68.0349988937378,1.0,0.0816496610641479,4.37881994247437,0.0,55.0778617858887,0.0,,-16.4692249298096,0.0,0.0,0.0,0.0,-7.46164655685425,0.0,0.0,0.0,19.482,1.15738928318024,0.0,0.0
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,4.0,0.0,48.6383018493652,0.0,1.81323862075806,0.0,0.0,0.375527083873749,0.0,0.0,11.0,0.0,3.6,0.0,1.97530864197531,34.0557250976562,0.0,18.0,0.0526215173304081,0.0,1.5,0.0,0.0,0.0,0.0,0.15451654791832,0.0,0.0,0.0,0.3,-0.153149902820587,8.20553302764893,0.0,0.485556960105896,0.0,-0.0161021202802658,0.0,0.0,11.0,0.0,0.7793,24.0969486236572,0.0,3.59999990463257,0.0,-23.8838195800781,0.0,0.0,0.0,1.9753086566925,-2.51113533973694,0.0,0.0,0.0,0.0,5.0,0.612871825695038,24.1935367584229,0.0,0.0,0.273273646831512,0.0,3.0,0.0,131.853652954102,11.0,8.6635046005249,8.42104530334473,30.973762512207,50.0,0.0,3.85773015022278,30.2942733764648,0.0,0.0612640641629696,130.687454223633,3.91284251213074,674.049987792969,-0.278349429368973,333.886352539062,0.0,5.29948043823242,2.34598922729492,330.933227539062,4.56174325942993,1.61077451705933,13.4196062088013,0.0,4.45943164825439,11.9935503005981,9.23205089569092,0.0,0.801928579807281,0.493016570806503,0.0,4.83012723922729,1.59144532680511,0.0,0.0,0.0,370.712280273438,4.83012723922729,29.0,0.0,10.0,3.73205089569092,1.57000005245209,0.0,3.31089448928833,0.0,0.0,0.275679409503937,1.46225047111511,2.0,4.0,0.938735961914062,0.0,0.0,0.0962250456213951,0.0,4.30761861801147,4.0,0.0,1.28867518901825,0.0,0.0,0.5,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.5999984741211,0.0,0.0,0.0,0.0,142.0,0.0,0.0,-0.560999989509583,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.845483481884003,0.0,0.0,0.0,0.0,0.0,0.0,0.838005483150482,1.2454559803009,0.0339817889034748,18.504846572876,0.121493719518185,19.4545764923096,0.0,0.0,3.0,0.220977559685707,27.213399887085,36.6,4.44337558746338,0.0,0.0,10.0,21.9867744445801,5.73205089569092,0.0,0.0,12.0,448.139801025391,0.0,0.0,0.0,3.65470051765442,0.0,0.0,479.096496582031,1.12487936019897,272.866851806641,0.0,650.635986328125,0.0245071537792683,0.265562266111374,391.413024902344,1.0,0.0,0.0,0.0,650.445617675781,0.508888065814972,19.7784271240234,0.0,379.755004882812,0.0,0.0735214650630951,0.0,0.330312192440033,0.0,3.0,-0.364858984947205,0.0,0.0,0.0,0.480397492647171,48.4974822998047,0.0,0.0,-0.39861935377121,0.0,0.0,0.0,0.0,21.7929458618164,0.117924742400646,0.0,0.0,1.0,0.0,0.0,11.0,0.0,0.0,0.0,-1.11600005626678,0.0,0.0,0.0,62.0,0.0,50.0,3.0,6.0,161.059998512268,1.0,2.19077062606812,5.83856773376465,3.13577365875244,61.0194816589355,1.7806499004364,0.0,-60.4797859191895,0.0,0.0,0.0,0.0,-6.35882091522217,0.0,0.0,0.0,48.6675,3.08139991760254,0.0,0.0
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0,7.0,3.0,43.4147987365723,0.0,1.05901026725769,0.0,0.0,0.255301415920258,0.0,0.0,11.0769230769231,0.0,5.0242214532872,2.0,3.32409972299169,18.9028987884521,0.0,14.0,0.225680187344551,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.195306822657585,0.0,0.0,0.0,0.230769230769231,-0.304660618305206,9.5874195098877,0.0,0.36996927857399,0.117851130664349,-0.0492612607777119,0.0,0.0,11.0769233703613,0.151374712586403,0.0689000000000001,35.4611740112305,0.0,5.02422142028809,0.243120849132538,-55.3161582946777,0.0,1.0,0.0,3.32409977912903,-8.94419384002686,1.0,0.0,1.0,0.0,3.0,0.453500300645828,70.2957534790039,0.0,0.0,0.29493373632431,0.0,3.0,2.0,146.105316162109,13.0,8.86913108825684,7.68904685974121,16.0059280395508,60.0,0.0,3.95189094543457,27.2971019744873,0.0,0.164972379803658,227.91081237793,2.96202850341797,573.070007324219,-0.355769038200378,342.884735107422,0.0,9.61996173858643,1.61036562919617,534.868591308594,4.4594988822937,1.02552545070648,22.5764408111572,0.0,4.70043992996216,11.988697052002,9.84493541717529,0.456179112195969,0.967833578586578,0.559027254581451,0.0,6.10906076431274,1.38249683380127,2.0,0.225328728556633,0.0,355.810424804688,5.57005214691162,27.0,0.0981440246105194,13.0,3.68898367881775,1.35000002384186,0.0,6.08072710037231,0.0,0.0,0.139759227633476,1.04433107376099,2.84900808334351,6.0,0.835027635097504,0.0,0.0,0.0,1.74382984638214,0.5,6.0,2.62074136734009,0.20412415266037,1.07013893127441,0.333333343267441,0.428571432828903,1.59054148197174,0.0,0.0,0.634585499763489,1.21644043922424,0.0,0.0,0.0,2.0,0.0,17.0699996948242,0.0,0.0,1.0,0.0,262.0,0.0,0.0,-1.98099994659424,0.0,0.75,0.0,0.0,0.0589255653321743,0.0,0.0,7.0,0.0558150969445705,0.0,0.0,13.0,0.0539997443556786,1.0,5.0,0.804693162441254,0.0,0.0,0.0,0.0,0.0,0.0,1.25524711608887,3.74809598922729,0.0529831349849701,15.9343976974487,0.527428686618805,15.3815498352051,0.0,0.0,3.0,0.110458329319954,20.2950038909912,99.73,1.72744655609131,0.0,0.0,13.0,17.2950038909912,2.33629703521729,0.0,0.0,16.5437164306641,606.211242675781,0.0,0.0,0.0,2.44317555427551,0.0,0.0,666.310424804688,0.425910323858261,259.663299560547,0.0,847.530395507812,0.0,0.186314940452576,664.686340332031,1.0,0.0,0.0,1.0,654.327941894531,0.0382757559418678,43.5669708251953,0.0,554.610595703125,0.0,0.0,0.0,0.41605669260025,1.01626551151276,1.0,-0.17573007941246,0.0,0.16666667163372,0.0,-0.0160318668931723,49.2647552490234,0.0,0.0,-0.118189662694931,0.0,0.0,0.0,1.0,23.9153594970703,0.0720535889267921,0.0,0.0,0.0,2.38110160827637,0.0,5.0,0.0,0.0,0.0,-1.93599998950958,0.0,0.0,0.0,143.0,0.0,60.0,6.0,2.0,172.106997489929,1.0,0.543313920497894,2.43093061447144,0.594139099121094,83.2214431762695,0.425063639879227,0.0,-129.817779541016,0.0,0.0,0.0,1.0,-20.9905281066895,0.0,0.0,0.0,45.3086,2.44768190383911,0.0,0.0
-InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,2.0,24.0,2.0,175.290298461914,0.0,3.15994763374329,4.0,0.0,0.275616616010666,0.0,0.0,35.3107638888889,0.0,14.6319444444444,0.0,6.95155709342561,56.804313659668,0.0,85.0,0.185138016939163,0.0,0.0,0.0,31.6506214141846,0.0,6.0,0.40368464589119,0.0,9.53602313995361,0.0,0.270833333333333,-1.35138094425201,21.9137420654297,0.0,0.422364264726639,0.0721687823534012,-0.0828668028116226,2.0,0.0,35.3107643127441,0.508357048034668,5.41540000000001,320.7978515625,0.0,14.6319446563721,1.22368335723877,-1073.90771484375,0.0,1.0,0.0,6.95155715942383,-65.8521270751953,0.0,0.0,7.0,3.0,7.0,0.426843464374542,189.730667114258,0.0,0.0,0.261738836765289,0.0,13.0,0.0,473.876495361328,44.0,12.8068265914917,27.2856616973877,34.969856262207,240.0,0.0,17.0294246673584,101.877685546875,0.0,0.21283495426178,1586.35620117188,14.3354663848877,6757.08984375,-0.392644286155701,531.582397460938,0.0,28.2575588226318,11.668119430542,1779.53332519531,4.55031681060791,9.41854858398438,31.6985969543457,0.0,6.45943164825439,11.8999996185303,31.7000961303711,6.94144344329834,0.8490149974823,0.510433375835419,0.0,20.9625301361084,1.35964107513428,4.0,4.91856336593628,0.0,701.714416503906,19.643497467041,89.0,3.38395380973816,48.0,17.206615447998,4.32000017166138,0.0,12.7140026092529,0.0,0.0,0.078124113380909,3.996497631073,14.3236303329468,7.0,0.78716504573822,0.0,0.0,0.321975260972977,11.5602998733521,0.16666667163372,7.0,0.0,1.86477935314178,8.4569091796875,5.09344291687012,0.5,0.0,0.55756676197052,0.0,6.21558332443237,4.04143524169922,0.0,2.31898379325867,0.0,2.0,0.0,104.139999389648,0.0,0.0,2.0,2.0,8301.0,0.0,0.0,4.6230001449585,0.0,1.0,0.0,1.0,0.0721687823534012,0.0,0.0,7.0,0.366010159254074,1.10520946979523,0.0,48.0,0.80411422252655,0.0,6.0,0.596315324306488,0.0,0.0,0.0,0.0,0.0,0.0,1.99623429775238,2.656574010849,0.0355586633086205,64.4323120117188,0.324310541152954,54.7266731262207,0.0,1.0,13.0,0.144199371337891,81.3277893066406,104.14,10.575098991394,0.0,0.0,48.0,97.0793228149414,17.9087390899658,0.0,0.0,96.7215347290039,3620.32958984375,6.0,0.0,2.0,26.2441005706787,0.0,0.0,4396.54541015625,2.52933573722839,171.719680786133,0.0,6668.5380859375,0.224923878908157,0.117232657968998,2984.21508789062,1.0,0.0,2.0,4.0,7427.69482421875,1.06487166881561,105.569801330566,0.0,6595.490234375,0.0,0.272967100143433,0.0,0.882859885692596,0.0,1.0,-0.334104150533676,0.0,0.0,0.0,-0.211837515234947,400.616821289062,10.0,0.0,0.226067692041397,0.0,1.43938672542572,2.0,9.0,136.050933837891,-0.0621835589408875,1.09162104129791,0.0,0.0,8.10690975189209,6.0,9.0,7.92202663421631,2.0,3.0,1.6298999786377,4.0,0.0,0.0,1757.0,0.0,240.0,23.0,2.0,601.291984558105,3.0,6.50152826309204,1.43562078475952,10.8333721160889,359.862701416016,14.6406936645508,0.0,-1204.68188476562,0.0,0.0,0.0,13.0,-73.871208190918,0.0,4.0,0.0,171.9546,6.03979110717773,0.0,0.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.0,6.0,0.0,59.7775993347168,0.0,1.99367811148932e-09,0.0,0.0,0.42137348651886,0.0,0.0,12.0714285714286,0.0,4.68,0.0,2.02040816326531,3.0,0.0,25.0,0.183969885110855,0.25,0.0,0.0,5.24148273468018,0.0,0.0,0.769979119300842,0.0,0.0,0.0,0.0,-0.784656941890717,6.87158155441284,0.0,0.488394886255264,0.0,-0.128369942307472,4.0,0.0,12.0714282989502,0.0370370373129845,4.04356,166.381958007812,2.0,4.67999982833862,0.200526431202888,-169.553634643555,0.0,0.0,0.0,2.02040815353394,-27.7389888763428,0.0,0.0,0.0,0.0,10.0,0.404746919870377,110.652786254883,0.0,0.0,0.162714838981628,0.0,0.0,0.0,49.7043724060059,14.0,11.1184196472168,9.4300012588501,34.9720077514648,68.0,0.0,4.71500062942505,25.0,0.0,0.238039314746857,50.6518669128418,3.74139356613159,14.0600004196167,-0.257101595401764,106.925415039062,0.0,6.9392786026001,3.1923041343689,108.96369934082,4.90178108215332,1.89992594718933,14.9279670715332,0.0,4.80735492706299,11.9985437393188,10.8783149719238,0.889413416385651,0.576616287231445,0.478971779346466,0.0,6.54011106491089,1.37211358547211,0.0,0.434356480836868,0.0,354.198089599609,5.58067274093628,14.0,0.11242251843214,14.0,5.30288314819336,1.67999994754791,0.0,3.97607922554016,2.0,0.0,0.15365169942379,1.04196584224701,4.02093982696533,2.0,0.761960685253143,0.0,0.0,0.0,2.23224329948425,0.0,2.0,0.0,0.536491930484772,1.30823826789856,0.0,0.333333343267441,0.0,0.0,0.0,0.438459068536758,0.0,0.0,0.0,0.0,0.0,0.0,47.5800018310547,0.0,0.0,0.0,0.0,272.0,0.0,0.0,2.40599989891052,0.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.015625,0.0,0.0,14.0,0.0864933356642723,0.0,6.0,0.230020895600319,0.0,0.0,0.0,0.0,0.0,0.0,0.234405711293221,6.53518104553223,0.0321134552359581,45.5709915161133,7.10807609558105,22.1393203735352,0.0,0.0,0.0,2.90133805869175e-10,35.9462699890137,47.58,3.33378648757935,0.0,0.0,14.0,64.5110931396484,5.4429349899292,0.0,0.0,65.2825164794922,1059.82678222656,6.0,0.0,0.0,7.34114503860474,0.0,0.0,1238.884765625,0.691946685314178,-251.000030517578,0.0,1739.90417480469,0.0,0.25131094455719,473.712158203125,1.0,0.0,0.0,0.0,1806.13317871094,0.302450954914093,74.6008453369141,0.0,1119.21826171875,0.0,0.0,0.16666667163372,0.327585756778717,0.0,0.0,-0.0217668302357197,0.0,0.0,0.0,-0.0224696286022663,18.3843269348145,4.0,0.0,-0.168950691819191,0.0,0.0,6.0,0.0,11.5127458572388,0.0194336883723736,0.0,0.0,0.0,9.12546539306641,6.0,2.0,0.0,2.0,0.0,2.55640006065369,0.0,2.0,0.0,132.0,0.0,68.0,5.0,0.0,265.913993835449,0.0,1.95765221118927,13.900426864624,2.62753510475159,357.925445556641,3.17249298095703,0.0,-364.748443603516,0.0,0.0,0.0,0.0,-59.6728782653809,0.0,0.0,0.0,55.912,2.8955020904541,0.0,0.0
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,6.0,2.0,41.8039016723633,0.0,0.845616459846497,3.0,0.0,0.2082809060812,,,11.0,0.0,5.625,1.0,6.4,16.9228973388672,,10.0,0.264360100030899,0.5,0.0,,2.30940103530884,0.0,0.0,0.255994826555252,0.0,0.0,0.0,0.5,-0.293341994285583,7.98462295532227,0.0,0.415782511234283,0.0,-0.058307196944952,0.0,,11.0,0.0,-0.2686,34.9714508056641,0.0,5.625,0.0,-40.0734481811523,0.0,0.0,0.0,6.40000009536743,-7.96534585952759,0.0,0.0,4.0,0.0,3.0,0.552456736564636,75.9758834838867,0.0,0.0,0.173882409930229,0.0,5.0,0.0,101.638542175293,11.0,7.76051044464111,6.76601696014404,16.0169315338135,44.0,,3.50262451171875,24.5011024475098,0.0,0.205558061599731,116.466621398926,2.65129017829895,466.049987792969,-0.392380654811859,274.990173339844,,5.90016984939575,1.0654159784317,315.108581542969,3.36466026306152,0.751200199127197,15.9633226394653,0.0,4.45943164825439,11.9989995956421,8.85337162017822,0.31221878528595,0.649043023586273,0.564264178276062,,5.05774927139282,1.53250336647034,2.0,0.156109392642975,,293.632019042969,4.533371925354,25.0,0.0,10.0,2.18682599067688,1.57000005245209,0.0,5.47596216201782,0.0,,0.183410257101059,1.0206207036972,1.76289176940918,5.0,0.794441938400269,0.0,0.0,0.0,1.05156683921814,0.16666667163372,5.0,0.0,0.0,0.38490018248558,1.41421353816986,0.5,1.0,0.0,0.0,0.0,1.78885436058044,,0.0,,2.0,0.0,73.129997253418,0.0,0.0,2.0,2.0,172.0,0.0,0.0,-0.773000001907349,,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.744005143642426,0.0,0.0,0.0,0.0,0.0,,0.85254830121994,1.01888835430145,0.043189886957407,14.0433835983276,4.00872182846069,11.910008430481,0.0,0.0,5.0,0.105905622243881,14.5465745925903,73.13,0.9112309217453,0.0,0.0,10.0,12.4358568191528,1.44181478023529,,,13.7676706314087,407.586578369141,0.0,,0.0,1.50505578517914,,0.0,416.618988037109,0.465148359537125,180.372467041016,0.0,466.690612792969,0.0,0.341551572084427,423.530120849609,1.0,0.0,2.0,0.0,382.606018066406,0.0,37.5141220092773,0.0,350.302978515625,,0.0,0.0,0.231049239635468,0.0,1.0,-0.0617987066507339,0.0,0.0,0.0,-0.0687946006655693,30.8290882110596,0.0,0.0,0.0711429193615913,,0.56462162733078,0.0,2.0,15.1436309814453,-0.0753641799092293,0.0,0.0,0.0,0.25,0.0,11.0,0.0,0.0,0.0,-1.00940001010895,0.0,0.0,0.0,92.0,0.0,44.0,5.0,2.0,148.076996803284,1.0,0.319594204425812,3.72544145584106,0.436083346605301,94.6177139282227,0.312823891639709,,-108.421516418457,0.0,0.0,0.0,2.0,-21.5508003234863,,0.0,0.0,40.7296,1.66304457187653,0.0,0.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0,6.0,0.0,12.6166000366211,0.0,0.373649597167969,0.0,0.0,0.399839133024216,0.0,0.0,10.1730103806228,0.0,3.7856,0.0,1.55555555555556,13.2812767028809,0.0,25.0,0.167315542697906,7.91333341598511,0.0,0.0,15.7143325805664,0.0,0.0,0.367126077413559,0.0,0.0,0.0,0.0588235294117647,-0.242753475904465,8.54248905181885,0.0,0.492005884647369,0.0962250456213951,-0.0327486097812653,0.0,0.0,10.1730108261108,0.315235257148743,3.3698,78.0236740112305,0.0,3.78559994697571,0.563661098480225,-51.5913162231445,0.0,0.0,0.0,1.55555558204651,-6.95991659164429,0.0,0.0,0.0,0.0,9.0,0.320906192064285,0.0,0.0,0.0,0.162112727761269,0.0,1.0,0.0,134.501892089844,15.0,10.2320804595947,8.06467533111572,15.995922088623,84.0,0.0,4.95056247711182,31.1587238311768,0.0,0.0,88.9362030029297,3.84061884880066,574.030029296875,-0.156266584992409,291.757995605469,0.0,6.00322008132935,3.05057907104492,192.918106079102,3.88489055633545,2.39064002037048,13.0220289230347,0.0,4.90689039230347,11.8500003814697,10.4138488769531,1.63413548469543,0.723794162273407,0.493290424346924,0.0,7.2708568572998,1.3062025308609,1.0,0.999377191066742,0.0,461.004943847656,6.75483989715576,26.0,0.612310349941254,17.0,5.88070917129517,2.45000004768372,0.0,4.75321769714355,0.0,0.0,0.196880087256432,1.04994332790375,5.32672452926636,2.0,1.0,0.0,0.0,0.0,4.28990125656128,0.0,0.0,0.0,0.348110347986221,3.15757918357849,0.0,0.5,0.0,0.0,0.0,2.24770522117615,0.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,317.0,0.0,0.0,4.86499977111816,0.0,1.0,0.0,0.0,0.0625,0.0,0.0,0.0,0.148308381438255,0.0,0.0,17.0,0.219811335206032,0.0,11.0,0.632873892784119,0.0,0.0,0.0,0.0,0.0,0.0,0.418472975492477,0.00611524004489183,0.0282470490783453,16.9089260101318,1.18878972530365,18.2731170654297,0.0,0.0,1.0,0.0437401346862316,26.7710227966309,45.82,2.71277952194214,0.0,0.0,17.0,26.8269233703613,4.74967050552368,0.0,0.0,23.4911079406738,967.853759765625,6.0,0.0,0.0,6.65723514556885,0.0,0.0,1185.08459472656,0.440610438585281,122.511070251465,0.0,1754.79528808594,0.0,0.1916214376688,304.828674316406,1.0,0.0,0.0,0.0,1629.07995605469,0.0984654203057289,28.1192989349365,0.0,1168.42150878906,0.0,0.0,0.0,0.0636431500315666,0.0,0.0,-0.00506223505362868,0.0,0.0,0.0,-0.0196422412991524,33.8962364196777,5.0,0.0,-0.00350326765328646,0.0,0.5,4.0,3.0,19.2874755859375,-0.00234738457947969,0.0,0.0,0.0,6.08364343643188,6.0,3.0,0.0,3.0,2.0,0.0781999975442886,1.0,0.0,0.0,164.0,1.0,84.0,5.0,0.0,190.136995315552,2.0,1.08164691925049,7.41628170013428,1.71307837963104,169.246932983398,2.01303863525391,0.0,-111.910552978516,0.0,0.0,0.0,3.0,-15.0972709655762,0.0,2.0,0.0,60.178,3.41562128067017,0.0,0.0
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,1.0,8.0,2.0,43.9767990112305,0.0,1.1208975315094,2.0,0.0,0.160235166549683,0.0,0.0,12.0,0.0,7.63888888888889,2.0,5.32544378698225,14.2900695800781,0.0,13.0,0.278634160757065,2.06597971916199,0.0,0.0,1.63299322128296,0.0,0.0,0.430080145597458,0.0,0.0,0.0,0.545454545454545,-0.588695764541626,8.30791091918945,0.0,0.359306335449219,0.0,-0.0967609733343124,1.0,0.0,12.0,0.0,0.1149,74.7913665771484,0.0,7.63888883590698,0.0,-102.374786376953,0.0,0.0,0.0,5.32544374465942,-16.8268299102783,0.0,0.0,4.0,0.0,6.0,0.352390587329865,116.661209106445,0.0,0.0,0.236419677734375,0.0,6.0,0.0,99.1096420288086,12.0,7.78720188140869,7.1066370010376,34.9693794250488,46.0,0.0,3.80386161804199,23.3539295196533,0.0,0.279753446578979,135.661758422852,2.1770658493042,309.070007324219,-0.394364327192307,237.664794921875,0.0,8.71288394927979,1.14799833297729,325.316711425781,3.394291639328,0.580456912517548,20.8934860229492,0.0,4.58496236801147,11.9985771179199,9.39734077453613,0.282349407672882,0.578574657440186,0.525742292404175,0.0,5.75674867630005,1.2374392747879,0.0,0.11538390815258,0.0,300.353179931641,4.07651567459106,22.0,0.0498786605894566,11.0,3.00160050392151,1.24000000953674,0.0,5.85579395294189,0.0,0.0,0.172683864831924,0.402368932962418,2.02360343933105,6.0,0.720246553421021,0.0,0.0,0.0,1.17846834659576,0.0,6.0,0.333333343267441,0.117851130664349,0.392258912324905,0.0,0.5,1.41421353816986,0.0,0.0,0.201184466481209,0.0,0.0,0.0,0.0,2.0,0.0,85.4899978637695,0.0,0.0,2.0,2.0,226.0,0.0,0.0,-0.291000008583069,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.569919884204865,0.0,0.0,0.0,1.0,0.0,0.0,0.780109047889709,0.184212639927864,0.0501025542616844,23.1161251068115,0.352993845939636,15.1941165924072,0.0,0.0,6.0,0.134919300675392,16.9689559936523,85.49,1.06903564929962,0.0,0.0,11.0,18.7361164093018,1.44280898571014,0.0,0.0,17.660062789917,456.827606201172,0.0,0.0,0.0,1.40829122066498,0.0,0.0,463.085052490234,0.115432038903236,58.315185546875,0.0,498.934692382812,0.0,0.288075983524323,570.811340332031,1.0,0.0,2.0,1.0,484.420928955078,0.0141421351581812,61.2442054748535,0.0,398.725006103516,0.0,0.0,0.0,0.361013442277908,0.0,1.0,-0.197442963719368,0.0,0.0,0.0,0.0642147287726402,32.8969497680664,0.0,0.0,3.78514705516864e-05,0.0,0.646330416202545,0.0,0.0,15.8512535095215,-0.174739584326744,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.429199993610382,0.0,0.0,0.0,129.0,0.0,46.0,7.0,0.0,185.525996208191,1.0,0.225358620285988,9.61517810821533,0.225064158439636,179.349609375,0.178404599428177,0.0,-245.494613647461,0.0,0.0,0.0,4.0,-40.3507194519043,0.0,0.0,0.0,45.2376,1.33121955394745,0.0,0.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,4.0,2.0,19.8181991577148,0.0,0.535639047622681,2.0,0.0,0.236482247710228,0.0,0.0,6.0,0.0,3.2,0.0,5.33333333333333,9.56844902038574,0.0,3.0,0.224300056695938,0.0,0.0,0.0,0.5,0.0,0.0,0.374754905700684,0.0,0.0,0.0,0.4,-0.349754273891449,4.08517837524414,0.0,0.42555296421051,0.0,-0.0872375518083572,0.0,0.0,6.0,0.0,0.5157,34.6472511291504,0.0,3.20000004768372,0.0,-32.335865020752,0.0,0.0,0.0,5.33333349227905,-8.0653829574585,0.0,0.0,2.0,0.0,4.0,0.378064930438995,114.704429626465,0.0,0.0,0.294877767562866,0.0,2.0,0.0,57.805850982666,6.0,5.3898344039917,3.56256866455078,15.9982585906982,20.0,0.0,1.67351281642914,12.6515512466431,0.0,0.377241492271423,53.9495086669922,0.738165259361267,114.029998779297,-0.345390141010284,190.112655639648,0.0,4.5371298789978,0.281056076288223,177.429870605469,3.96614265441895,0.136718511581421,14.9217748641968,0.0,3.58496260643005,11.9965486526489,4.99156379699707,0.0,0.56314617395401,0.562925755977631,0.0,2.77005553245544,1.36654365062714,0.0,0.0,0.0,189.356582641602,2.18252205848694,13.0,0.0,5.0,0.866025388240814,1.46000003814697,0.0,2.58346724510193,0.0,0.0,0.295053899288177,0.40824830532074,0.577350258827209,3.0,0.622758507728577,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,2.0,0.0,53.310001373291,0.0,0.0,2.0,1.0,32.0,0.0,0.0,0.920000016689301,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.625245094299316,0.0,0.0,0.0,0.0,0.0,0.0,0.583533763885498,0.675519585609436,0.049074936658144,7.90892601013184,2.21769237518311,6.16246128082275,1.0,0.0,2.0,0.131117656826973,7.21349287033081,53.31,0.288675129413605,0.0,0.0,5.0,3.49827718734741,0.288675129413605,0.0,0.0,2.49827718734741,139.028106689453,0.0,0.0,0.0,0.0,0.0,0.0,124.140464782715,0.0456435456871986,76.164306640625,0.0,112.48445892334,0.0,0.349160969257355,283.776519775391,1.0,0.0,1.0,1.0,67.5381774902344,0.0,41.4473152160645,0.0,37.2463722229004,0.0,0.0,0.0,0.251423269510269,0.0,0.0,-0.215733915567398,0.0,0.0,0.0,0.121631443500519,9.81912231445312,0.0,0.0,-0.0234279092401266,0.0,0.0,0.0,0.0,4.39708757400513,-0.00818125810474157,0.5,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.821900010108948,0.0,0.0,0.0,31.0,0.0,20.0,3.0,1.0,82.0379981994629,0.0,0.0322748608887196,13.4438934326172,0.0322748608887196,113.948356628418,0.0,0.0,-106.346641540527,0.0,0.0,0.0,1.0,-26.5255393981934,0.0,0.0,0.0,21.9815,0.966072201728821,0.0,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,3.0,0.0,18.5394992828369,0.0,0.60888797044754,2.0,0.0,0.173492237925529,0.0,0.0,3.2,0.0,1.0,0.0,0.326530612244898,10.6616563796997,0.0,2.0,0.250931590795517,0.5,0.0,0.0,2.0,0.288675129413605,1.0,0.153021097183228,0.0,0.0,0.20412415266037,0.2,-0.0707859173417091,3.83916735649109,0.0,0.418726414442062,0.0,-0.0481134876608849,0.0,0.0,3.20000004768372,0.0,0.7952,14.617208480835,0.0,1.0,0.0,-6.76176357269287,0.0,0.0,0.0,0.639999985694885,-4.59599924087524,1.0,0.0,2.0,0.0,0.0,0.353775322437286,38.6458206176758,0.0,0.0,0.0952931940555573,0.0,1.0,0.0,80.9069290161133,5.0,5.83927726745605,3.3998122215271,15.9974174499512,22.0,0.0,2.04798078536987,13.1763439178467,0.0,0.125039130449295,37.4266777038574,1.36359012126923,149.009994506836,-0.393849730491638,261.775604248047,0.0,3.68426322937012,0.6910440325737,121.094581604004,4.48481035232544,0.235702261328697,11.9204893112183,0.0,3.32192802429199,11.9969358444214,3.69867062568665,0.0,0.524813115596771,0.592326581478119,0.0,2.4318516254425,1.36482834815979,1.0,0.0,0.0,270.423980712891,1.85162401199341,13.0,0.0,5.0,0.985598564147949,1.78999996185303,0.0,2.564213514328,0.0,0.0,0.17561212182045,0.20412415266037,0.40824830532074,1.0,0.874960839748383,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.15470051765442,0.333333343267441,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.16666667163372,0.0,0.0,0.0,17.0,0.0,0.117851130664349,0.628000020980835,0.0,0.5,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.846978902816772,0.0,0.0,0.0,0.0,0.0,0.0,0.391803354024887,0.184556156396866,0.0385689251124859,5.77446889877319,3.10931634902954,5.66418409347534,0.0,0.0,1.0,0.158598974347115,3.33209204673767,12.53,0.20412415266037,0.0,0.0,5.0,2.33209204673767,0.0,0.0,0.0,0.0,135.374816894531,0.0,0.0,0.0,0.0,0.0,0.0,138.872116088867,0.117851130664349,214.481399536133,0.0,82.7509536743164,0.0,0.805164992809296,142.972366333008,1.0,0.0,0.0,0.0,45.460277557373,0.0,26.7909145355225,0.0,0.0,0.0,0.0,0.0,0.174689188599586,0.0,0.0,-0.0814744234085083,0.0,0.0,0.0,-0.00539234094321728,8.55392169952393,0.0,0.0,-0.000477831112220883,0.0,0.0,0.0,2.0,3.67481303215027,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.42960000038147,0.0,0.0,0.0,25.0,0.0,22.0,2.0,1.0,64.0429983139038,0.0,0.117851130664349,31.1162624359131,0.0,47.2941970825195,0.0,0.0,-21.8777885437012,0.0,0.0,0.0,2.0,-14.8704261779785,0.0,0.0,0.0,20.031,0.666065752506256,0.0,0.0
-InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,2.0,12.0,1.0,94.3161010742188,0.0,1.05041015148163,0.0,0.0,0.189057171344757,0.0,0.0,19.7530864197531,0.0,9.27392257121987,1.0,5.04166666666667,31.6605548858643,0.0,37.0,0.323747336864471,7.87924528121948,0.0,0.0,17.9404563903809,0.0,2.0,0.347248166799545,0.0,0.0,0.0,0.185185185185185,-0.710533201694489,22.8616485595703,0.0,0.39225235581398,0.144337564706802,-0.0575366355478764,2.0,0.0,19.7530860900879,0.23814482986927,4.3926,184.524795532227,0.0,9.27392292022705,0.378629595041275,-377.571441650391,0.0,1.0,0.0,5.04166650772095,-30.5744895935059,1.0,0.0,2.0,0.0,12.0,0.3954136967659,77.7823791503906,0.0,0.0,0.277164787054062,0.0,5.0,1.0,346.866882324219,25.0,10.8731727600098,15.6464872360229,34.970157623291,128.0,0.0,9.41832828521729,55.3154449462891,0.0,0.106702320277691,709.753051757812,7.37874698638916,1801.06994628906,-0.346215307712555,475.834014892578,0.0,17.0517997741699,5.28177499771118,973.643310546875,5.00184106826782,3.83609008789062,23.3917560577393,0.0,5.64385604858398,11.9985103607178,17.8111896514893,1.99297702312469,0.818280816078186,0.609032809734344,0.0,12.0797185897827,1.3966988325119,3.0,1.20165264606476,0.0,651.183776855469,10.6500368118286,47.0,0.592748403549194,27.0,9.04504299163818,2.67000007629395,0.0,17.4890804290771,0.0,0.0,0.1354059278965,1.54731369018555,7.21736097335815,4.0,0.893297672271729,0.0,0.0,0.0,5.20992040634155,0.0,4.0,0.25,0.393634557723999,3.62571668624878,1.52930331230164,0.5,0.0,0.0,0.0,2.42630624771118,1.52181828022003,0.0,0.0,0.0,1.0,0.0,59.9199981689453,0.0,0.0,1.0,0.0,1567.0,0.333333343267441,0.0,2.28600001335144,0.0,1.0,0.0,2.0,0.144337564706802,0.0,0.0,3.0,0.124648496508598,0.0,0.0,27.0,0.174257785081863,0.0,12.0,0.652751803398132,0.0,0.0,0.0,0.0,0.0,0.0,1.33564949035645,1.42134082317352,0.0320889465510845,43.4688911437988,0.408800065517426,33.2286758422852,0.0,0.0,5.0,0.0459463857114315,48.5159873962402,63.68,3.80492401123047,0.0,0.0,27.0,55.266788482666,5.63974189758301,0.0,0.0,53.2008895874023,1696.92907714844,6.0,0.0,0.0,7.31143283843994,0.0,0.0,1962.47912597656,0.902124762535095,222.70182800293,0.0,2656.654296875,0.0,0.169092744588852,1491.59802246094,1.0,0.0,0.0,2.0,2578.22412109375,0.148626267910004,65.3340148925781,0.0,2272.59008789062,0.0,0.0,0.0,0.675301373004913,0.0,0.0,-0.313986122608185,0.0,0.0,0.0,-0.14299750328064,200.764068603516,6.0,0.0,0.271440804004669,0.0,0.0,3.0,7.0,98.5013198852539,-0.275226891040802,0.365148365497589,0.0,0.0,8.46354866027832,6.0,3.0,0.0,1.0,0.0,-1.19219994544983,0.0,0.0,0.0,506.0,0.0,128.0,11.0,1.0,363.114991188049,1.0,1.75221383571625,1.40614628791809,2.43548846244812,253.132171630859,2.45727324485779,0.0,-517.954650878906,0.0,0.0,0.0,6.0,-41.9422607421875,0.0,3.0,0.0,96.5842,4.3221583366394,0.0,0.0
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,7.0,2.0,36.918701171875,0.0,0.0248905885964632,0.0,0.0,0.267687916755676,0.0,0.0,8.1,0.0,4.0,1.0,2.28571428571429,6.85724210739136,0.0,11.0,0.296372950077057,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.536074280738831,0.0,0.0,0.0,0.2,-0.430002331733704,6.52469873428345,0.0,0.478749722242355,0.0,-0.0634680390357971,0.0,0.0,8.10000038146973,0.0833333358168602,1.8856,81.8269729614258,0.0,4.0,0.117851130664349,-65.6360321044922,0.0,0.0,0.0,2.28571438789368,-9.68783187866211,0.0,0.0,0.0,0.0,10.0,0.203239262104034,78.3528747558594,0.0,0.0,0.130157008767128,0.0,2.0,1.0,70.8141326904297,10.0,7.68526124954224,5.11207675933838,16.0168724060059,44.0,0.0,2.70115494728088,18.3647575378418,0.0,0.200548395514488,56.8022842407227,1.74996447563171,166.039993286133,-0.311220824718475,181.252578735352,0.0,8.70645427703857,1.1018134355545,145.38850402832,3.33899903297424,0.596823811531067,22.2846374511719,0.0,4.32192802429199,11.9989995956421,7.39734125137329,0.362776964902878,0.81072610616684,0.478661984205246,0.0,4.86370325088501,1.16065096855164,0.0,0.123588941991329,0.0,312.340240478516,3.70324802398682,16.0,0.0293697491288185,10.0,3.12102699279785,1.67999994754791,0.0,4.75322484970093,0.0,0.0,0.295919209718704,0.40824830532074,2.04798078536987,4.0,0.799451589584351,0.0,0.0,0.0,1.47140455245972,0.0,4.0,0.200000002980232,0.0,0.902368903160095,0.0,0.428571432828903,0.0,0.0,0.0,0.402368932962418,0.0,0.0,0.0,0.0,2.0,0.0,61.689998626709,0.0,0.0,2.0,0.0,125.0,0.0,0.0,0.319999992847443,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,10.0,0.0263114888221025,0.0,6.0,0.463925719261169,0.0,0.0,0.0,0.0,0.0,0.0,0.372129678726196,0.155393645167351,0.0570387244224548,12.2689142227173,12.9552049636841,11.439302444458,0.0,0.0,2.0,0.00381482602097094,13.3289251327515,61.69,0.985598564147949,0.0,0.0,10.0,12.9931087493896,1.1148077249527,0.0,0.0,7.66073846817017,401.396759033203,6.0,0.0,0.0,1.04044008255005,0.0,0.0,435.878631591797,0.157868936657906,-28.1879405975342,0.0,523.676513671875,0.0,0.38794732093811,313.387451171875,1.0,0.0,1.0,0.0,417.347869873047,0.0,47.0811614990234,0.0,187.634796142578,0.0,0.0,0.0,0.0554909333586693,0.0,0.0,0.01047417614609,0.0,0.0,0.0,-0.0189683251082897,15.1950235366821,6.0,0.0,-0.00091782386880368,0.0,0.142857149243355,2.0,0.0,8.46368598937988,-0.0146265085786581,0.0,0.0,0.0,0.333333343267441,6.0,2.0,0.0,0.0,0.0,-0.394199997186661,0.0,0.0,0.0,100.0,0.0,44.0,6.0,0.0,132.077997207642,1.0,0.249988168478012,13.4126348495483,0.221938207745552,209.440521240234,0.187363892793655,0.0,-167.998947143555,0.0,0.0,0.0,0.0,-24.7965259552002,0.0,4.0,0.0,37.3062,1.74658298492432,0.0,0.0
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,5.0,0.0,30.0191993713379,0.0,0.247107610106468,0.0,0.0,0.35053163766861,0.0,0.0,6.125,0.0,3.11111111111111,1.0,1.8,8.77324199676514,0.0,7.0,0.196632519364357,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.351857006549835,0.0,0.0,0.0,0.125,-0.197435602545738,4.57959890365601,0.0,0.597689390182495,0.0,-0.0443564839661121,0.0,0.0,6.125,0.102062076330185,0.4091,38.4701957702637,0.0,3.11111116409302,0.0721687823534012,-21.5865707397461,0.0,0.0,0.0,1.79999995231628,-4.84970474243164,1.0,0.0,2.0,0.0,4.0,0.30777508020401,20.789571762085,0.0,0.0,0.115471802651882,0.0,1.0,0.0,70.8645477294922,8.0,6.59802532196045,4.27983808517456,15.9977855682373,34.0,0.0,2.31988120079041,14.8447580337524,0.0,0.0628733262419701,39.7638359069824,1.38356494903564,140.039993286133,-0.296010166406631,214.313690185547,0.0,4.09263944625854,0.839112281799316,120.256675720215,3.03827881813049,0.471429884433746,12.3772573471069,0.0,4.0,11.9969358444214,5.81999111175537,0.268005818128586,0.566416203975677,0.504515588283539,0.0,3.9318516254425,1.40998005867004,0.0,0.0486815720796585,0.0,309.868469238281,2.91228413581848,14.0,0.0111111113801599,8.0,2.30209517478943,1.46000003814697,0.0,2.72719717025757,0.0,0.0,0.159382924437523,0.20412415266037,1.59538793563843,4.0,0.937126696109772,0.0,0.0,0.0,1.10517168045044,0.0,4.0,0.0,0.0,0.348461717367172,0.0,0.400000005960464,1.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,41.9000015258789,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.449000000953674,0.0,0.666666686534882,0.0,1.0,0.0,0.0,0.0,0.0,0.0304290316998959,0.0,0.0,8.0,0.0136082759127021,0.0,0.0,0.648142993450165,0.0,0.0,0.0,0.0,0.0,0.0,0.363688945770264,0.0497736111283302,0.0374321974813938,10.2689142227173,0.446101635694504,9.96519756317139,0.0,0.0,1.0,0.053958348929882,11.2696714401245,41.9,0.492799282073975,0.0,0.0,8.0,8.9372091293335,0.594861328601837,0.0,0.0,3.83036923408508,265.990264892578,0.0,0.0,0.0,0.492799282073975,0.0,0.0,278.521118164062,0.0577350258827209,97.9693374633789,0.0,310.947265625,0.0,0.481271296739578,185.540344238281,1.0,0.0,0.0,0.0,212.722015380859,0.0,27.0440845489502,0.0,67.0353469848633,0.0,0.0,0.0,0.147481873631477,0.0,1.0,-0.055682860314846,0.0,0.0,0.0,-0.0484479926526546,11.1099710464478,2.0,0.0,0.0549362823367119,0.0,0.0,0.0,0.0,5.44854593276978,-0.0238798297941685,0.333333343267441,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.223100006580353,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,108.055997848511,1.0,0.0977283865213394,10.0054235458374,0.0966604053974152,116.344352722168,0.0719123482704163,0.0,-65.2836685180664,0.0,0.0,0.0,2.0,-14.6668281555176,0.0,0.0,0.0,25.3732,1.60529434680939,0.0,0.0
-InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.0,10.0,0.0,97.1194000244141,0.0,0.127051696181297,0.0,0.0,0.220236927270889,0.0,0.0,13.44,0.0,5.0,0.0,1.92627824019025,17.4913120269775,0.0,41.0,0.328979671001434,14.7317943572998,0.0,0.0,31.6515140533447,0.0,0.0,0.369623750448227,0.0,0.0,0.0,0.0,-0.284759610891342,16.3092613220215,0.0,0.540683507919312,0.0962250456213951,-0.0157827027142048,0.0,0.0,13.4399995803833,0.406472027301788,5.5532,114.690879821777,0.0,5.0,0.912756025791168,-88.3583145141602,0.0,0.0,0.0,1.92627823352814,-4.89722919464111,0.0,0.0,1.0,0.0,18.0,0.162165001034737,0.0,0.0,0.0,0.127383857965469,0.0,0.0,0.0,195.600006103516,21.0,11.2950410842896,12.1103658676147,12.1502876281738,126.0,0.0,7.68317461013794,47.6286888122559,0.0,0.0,150.691024780273,6.19606637954712,1261.0,-0.173958510160446,351.143280029297,0.0,9.19060707092285,5.10177755355835,270.522186279297,6.62159824371338,4.08301877975464,16.4990787506104,0.0,5.39231729507446,11.8500003814697,13.9743270874023,3.06801581382751,0.969595849514008,0.532228171825409,0.0,10.3264999389648,1.2350766658783,0.0,2.0545871257782,0.0,557.03759765625,9.64627647399902,37.0,1.42765092849731,25.0,9.15354824066162,3.76999998092651,0.0,12.5903072357178,0.0,0.0,0.0817557126283646,1.36056053638458,8.43563365936279,0.0,1.0,0.0,0.0,0.0,7.48173332214355,0.0,0.0,0.0,0.477210491895676,5.74008941650391,2.06503129005432,0.5,0.0,0.0,6.0,4.6350245475769,2.37477493286133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,804.0,0.0,0.0,6.13399982452393,0.0,1.0,0.0,0.0,0.0625,0.0,0.0,0.0,0.181236639618874,0.0,0.0,25.0,0.351989060640335,0.0,21.0,0.630376279354095,0.0,0.0,0.0,0.0,0.0,0.0,0.485644400119781,10.3465156555176,0.0296193268150091,21.0,1.02728688716888,25.0,0.0,1.0,0.0,0.0077901566401124,38.0,0.0,4.01954030990601,0.0,0.0,25.0,41.0,7.39984464645386,0.0,0.0,36.0,1844.74450683594,18.0,0.0,0.0,11.6416597366333,0.0,0.0,2306.74072265625,0.76678729057312,145.248947143555,0.0,3559.85278320312,0.0,0.0793948397040367,429.144012451172,1.0,0.0,0.0,0.0,3717.02465820312,0.20729698240757,25.2906379699707,0.0,3124.2216796875,0.0,0.0,0.0,0.00472608953714371,0.0,0.0,-5.5544118367834e-05,0.0,0.0,0.0,-0.00281117693521082,69.3340606689453,9.0,0.0,0.000320661813020706,0.0,0.0,3.0,2.0,47.2791213989258,0.00028612109599635,0.0,0.0,0.0,14.6705207824707,21.0,0.0,0.0,9.0,0.0,3.21659994125366,0.0,0.0,0.0,364.0,0.0,126.0,9.0,1.0,252.230993270874,0.0,1.97703003883362,1.10361242294312,3.1658251285553,205.894317626953,4.2437629699707,0.0,-158.621810913086,0.0,0.0,0.0,2.0,-8.79155921936035,0.0,9.0,0.0,91.105,3.59190154075623,0.0,0.0
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,8.0,0.0,45.407901763916,0.0,0.128573402762413,0.0,0.0,0.240159332752228,0.0,0.0,10.0833333333333,0.0,4.88888888888889,2.0,2.77777777777778,10.2284488677979,0.0,15.0,0.307693868875504,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.487722098827362,0.0,0.0,0.0,0.25,-0.283786356449127,7.9127631187439,0.0,0.550411939620972,0.0,-0.0453850664198399,0.0,0.0,10.0833330154419,0.0833333358168602,2.2021,61.5724601745605,0.0,4.88888883590698,0.107038088142872,-35.8265991210938,0.0,0.0,0.0,2.77777767181396,-5.72963619232178,0.0,0.0,0.0,0.0,11.0,0.141570433974266,0.0,0.0,0.0,0.130207613110542,0.0,3.0,0.0,64.6725082397461,12.0,8.51525688171387,6.46753835678101,16.0168724060059,54.0,0.0,3.28094267845154,21.8915500640869,0.0,0.0,37.6303939819336,2.21294140815735,229.050003051758,-0.304970294237137,182.017303466797,0.0,3.33601474761963,1.45126187801361,105.908721923828,3.34645557403564,0.776368796825409,9.38903427124023,0.0,4.58496236801147,11.9989995956421,8.97469139099121,0.451580822467804,0.826484978199005,0.529883503913879,0.0,5.77438688278198,1.22186589241028,0.0,0.204993769526482,0.0,355.309692382812,4.57458591461182,19.0,0.0797359496355057,12.0,3.91745018959045,1.67999994754791,0.0,5.88386583328247,0.0,0.0,0.184891924262047,0.606493055820465,2.49884915351868,5.0,1.0,0.0,0.0,0.0,1.73876953125,0.0,5.0,0.16666667163372,0.117851130664349,1.1175240278244,1.15470051765442,0.5,0.894427180290222,0.0,0.0,0.706875443458557,0.63245552778244,0.0,0.0,0.0,0.0,0.0,62.0999984741211,0.0,0.0,0.0,0.0,210.0,0.0,0.0,0.275000005960464,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0277777779847383,0.0,0.0,12.0,0.0248451996594667,0.0,6.0,0.512277901172638,0.0,0.0,0.0,0.0,0.0,0.0,0.298074424266815,0.225624993443489,0.0264249332249165,14.6289024353027,1.22106635570526,13.9654760360718,0.0,0.0,3.0,0.0162488631904125,16.8826694488525,62.1,1.58205497264862,0.0,0.0,12.0,17.3254795074463,1.86607563495636,0.0,0.0,11.9931087493896,511.828674316406,6.0,0.0,0.0,1.84254634380341,0.0,0.0,564.584716796875,0.249071195721626,8.7249231338501,0.0,705.663391113281,0.0,0.247514575719833,206.740753173828,1.0,0.0,0.0,0.0,620.398010253906,0.0333333350718021,25.5147876739502,0.0,358.952758789062,0.0,0.0,0.0,0.08992038667202,0.0,1.0,-0.021353542804718,0.0,0.0,0.0,0.0137566467747092,21.5324649810791,6.0,0.0,-0.0244550108909607,0.0,0.125,2.0,0.0,12.1820907592773,-0.0171169266104698,0.0,0.0,0.0,0.333333343267441,6.0,4.0,0.0,0.0,0.0,0.474999994039536,0.0,0.0,0.0,138.0,0.0,54.0,7.0,1.0,158.095996856689,2.0,0.466725438833237,12.3920269012451,0.422864824533463,173.292373657227,0.346078842878342,0.0,-100.832038879395,0.0,0.0,0.0,0.0,-16.12575340271,0.0,4.0,0.0,46.095,1.90032386779785,0.0,0.0
-InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.0,7.0,0.0,66.2043991088867,0.0,0.382519096136093,0.0,0.0,0.279430687427521,0.0,0.0,10.88,0.0,3.74609781477627,0.0,1.41964689904934,22.0676918029785,0.0,29.0,0.267081528902054,5.13504266738892,0.766309440135956,0.0,11.8415718078613,0.866025388240814,0.0,0.19577531516552,0.0,0.0,0.5,0.15,-0.269387245178223,12.2888669967651,0.0,0.481321901082993,0.0,-0.0547777079045773,0.0,0.0,10.8800001144409,0.803452134132385,-1.0058,48.6329612731934,0.0,3.74609780311584,1.49169266223907,-66.9190521240234,0.0,0.0,0.0,1.86555624008179,-13.6074466705322,3.0,0.0,6.0,0.0,11.0,0.470327079296112,102.073455810547,0.0,0.0,0.216424211859703,0.0,3.0,0.0,199.779144287109,17.0,10.7106351852417,9.47812843322754,15.9959239959717,102.0,0.0,6.05378532409668,34.692310333252,0.0,0.204798340797424,274.896514892578,4.88131093978882,817.049987792969,-0.287609100341797,400.833282470703,0.0,10.5411348342896,2.81718921661377,551.547424316406,5.47773933410645,2.12561440467834,21.149543762207,0.0,5.08746290206909,11.8999996185303,11.568549156189,1.43304240703583,0.605513274669647,0.557578802108765,0.0,8.25401973724365,1.50922775268555,0.0,0.812445163726807,0.0,396.336120605469,7.90294790267944,30.0,0.452179193496704,20.0,5.72209024429321,2.23000001907349,0.0,8.47246170043945,0.0,0.0,0.157172471284866,1.28645730018616,5.15855836868286,5.0,0.795201659202576,0.0,0.0,0.0,4.21790742874146,0.0,5.0,0.0,0.437474399805069,2.47045612335205,0.0,0.428571432828903,0.0,0.0,0.0,1.45665061473846,0.0,0.0,0.0,0.0,0.0,0.0,43.1699981689453,0.670820415019989,0.0,0.0,0.0,461.0,0.0,0.335410207509995,0.744000017642975,0.0,0.75,0.0,0.0,0.0,0.0,0.0,5.0,0.312860637903214,0.0,0.0,20.0,0.475481152534485,0.0,0.0,0.804224669933319,0.0,0.0,0.0,0.0,0.0,0.0,1.10661470890045,0.864714026451111,0.0424340628087521,19.6289024353027,0.706829309463501,22.1598510742188,0.0,0.0,3.0,0.0311272870749235,24.3254795074463,43.17,2.898118019104,0.0,0.0,20.0,33.3458671569824,5.16036033630371,0.0,0.0,36.8404197692871,1128.74523925781,0.0,0.0,0.0,8.11326122283936,0.0,0.0,1425.11242675781,0.621719896793365,303.256988525391,0.0,1714.06115722656,0.0,0.208648279309273,685.812561035156,1.0,0.0,0.0,5.0,2004.92431640625,0.138439759612083,48.4512786865234,0.0,1800.02136230469,0.0,0.0,0.0,0.514885008335114,0.0,3.0,-0.217502370476723,0.0,0.0,0.0,-0.178406208753586,57.0655555725098,6.0,0.0,0.191740557551384,0.0,0.200000002980232,0.0,0.0,33.647876739502,0.00221714284271002,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,0.0,1.0,-0.929899990558624,0.0,0.0,0.0,217.0,0.0,102.0,6.0,0.0,218.150995254517,2.0,1.08203196525574,7.53453969955444,1.5310800075531,97.5762939453125,1.96647226810455,0.0,-134.265182495117,0.0,0.0,0.0,3.0,-27.3017349243164,0.0,0.0,0.0,53.1826,3.43388652801514,0.0,0.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,7.0,0.0,39.9681015014648,0.0,0.718576014041901,4.0,0.0,0.158601507544518,0.0,0.0,10.0,0.0,5.76,0.0,7.0,18.178897857666,0.0,8.0,0.31595566868782,1.31037068367004,0.0,0.0,2.70160007476807,0.0,3.0,0.267310976982117,0.0,0.0,0.0,0.555555555555556,-0.242044553160667,8.27938938140869,0.0,0.445628792047501,0.0,-0.0459427200257778,0.0,0.0,10.0,0.0,1.7617,43.655345916748,0.0,5.76000022888184,0.0,-39.5290107727051,0.0,2.0,0.0,7.0,-7.50304126739502,0.0,0.0,3.0,0.0,3.0,0.455249458551407,53.6195411682129,0.0,0.0,0.262033939361572,0.0,5.0,0.0,119.657600402832,10.0,7.50366020202637,6.59251737594604,15.9959182739258,38.0,0.0,3.42992234230042,25.0191020965576,0.0,0.132682234048843,108.347473144531,2.5696587562561,439.019989013672,-0.311501413583755,296.094268798828,0.0,5.11261606216431,0.937087059020996,268.107208251953,4.29299449920654,0.544130742549896,12.6512336730957,0.0,4.32192802429199,11.8900003433228,7.98312759399414,0.217594742774963,0.709622085094452,0.476847529411316,0.0,4.66390228271484,1.37772583961487,1.0,0.0920976400375366,0.0,350.500427246094,3.87694931030273,24.0,0.0481125228106976,9.0,1.9242502450943,2.11999988555908,0.0,6.24768972396851,0.0,0.0,0.289350479841232,0.696923434734344,1.47517478466034,2.0,0.867317736148834,0.0,0.0,0.0,0.667497277259827,0.650697648525238,2.0,0.0,0.0,0.25,2.80534768104553,0.428571432828903,0.0,0.0,0.0,0.16666667163372,2.44948983192444,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,142.0,0.0,0.0,2.18600010871887,0.0,0.75,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.732689023017883,0.0,0.0,0.0,0.0,0.0,0.0,0.663434684276581,1.52695453166962,0.0313056372106075,11.5489377975464,1.02826404571533,9.99627590179443,0.0,0.0,5.0,0.0867909416556358,11.7707452774048,26.3,0.606493055820465,0.0,0.0,9.0,9.32836818695068,0.997890949249268,0.0,0.0,9.66045951843262,383.222290039062,0.0,0.0,0.0,0.747890949249268,0.0,0.0,372.921264648438,0.467173844575882,188.068542480469,0.0,387.230529785156,0.0,0.343967795372009,365.922241210938,1.0,0.0,0.0,1.0,304.986999511719,0.0,31.2176036834717,1.0,274.275939941406,0.0,0.0,0.0,0.273057341575623,0.0,0.0,-0.176942571997643,0.0,0.0,0.0,0.0732554718852043,27.8115882873535,1.0,0.0,-0.0329196527600288,0.0,0.0,0.0,1.0,13.6370086669922,-0.000557592196855694,0.5,0.0,0.0,0.5,0.0,10.0,0.0,0.0,1.0,1.23570001125336,1.0,0.0,0.0,96.0,0.0,38.0,6.0,2.0,128.085996627808,1.0,0.279811501502991,3.75179624557495,0.282820582389832,108.02571105957,0.171958014369011,0.0,-97.8150405883789,0.0,0.0,0.0,2.0,-18.566370010376,0.0,0.0,0.0,40.611,1.31312370300293,0.0,0.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.0,11.0,1.0,27.209400177002,3.0,,2.0,0.0,,0.0,0.0,16.3718820861678,0.0,6.40582726326743,1.0,4.25,16.0738277435303,0.0,26.0,,1.31037068367004,0.0,0.0,5.87101554870605,0.0,0.0,,0.0,0.458566069602966,0.0,0.19047619047619,,,0.0,,0.235702261328697,,3.0,0.0,16.3718814849854,0.287457466125488,3.9848,,0.0,6.40582704544067,0.464041620492935,,0.0,1.0,0.0,4.25,,2.0,0.0,3.0,1.0,16.0,,,0.0,0.0,0.475094169378281,0.0,4.0,0.0,,20.0,10.1799783706665,10.1042881011963,31.9720726013184,104.0,0.0,5.70082187652588,29.5861721038818,0.0,,,4.18003606796265,245.110000610352,-0.341592609882355,,0.0,,2.70586347579956,,3.3925347328186,1.82236266136169,,0.0,5.32192802429199,11.9974594116211,14.9138488769531,1.01451373100281,,,0.0,9.26987552642822,,0.0,0.604545474052429,0.0,,9.51916122436523,24.0,0.34177154302597,21.0,6.87029600143433,1.24000000953674,0.0,,0.0,0.0,,2.60760712623596,4.6957893371582,5.0,,0.0,0.0,0.288675129413605,3.31979608535767,0.0,5.0,0.5,0.86237245798111,2.4961793422699,0.0,0.454545468091965,0.338061690330505,0.20412415266037,0.0,1.60859644412994,0.0,0.0,0.0,0.0,1.0,0.0,132.679992675781,0.0,1.0,1.0,1.0,894.0,0.0,0.0,2.45199990272522,0.0,0.833333313465118,0.0,0.0,0.113077633082867,0.0,0.0,3.0,0.107108667492867,0.0,0.0,21.0,0.111772589385509,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,1.97796094417572,,34.8117256164551,,29.0190601348877,0.0,0.0,4.0,,48.0468826293945,132.68,4.50703191757202,0.0,0.0,21.0,39.6226654052734,4.44344043731689,0.0,0.0,36.2425765991211,990.612731933594,10.0,0.0,0.0,5.24973821640015,0.0,1.0,1159.65246582031,0.520062506198883,,1.0,1606.17761230469,0.0134987309575081,,,1.0,0.0,1.0,1.0,1282.30590820312,0.0454271920025349,,0.0,1200.443359375,0.0,0.00269974628463387,0.0,0.809455096721649,0.0,0.0,-0.431308269500732,1.0,0.0,0.0,-0.133136212825775,,0.0,0.0,0.298081129789352,0.0,0.512992799282074,4.0,4.0,,-0.279452115297318,0.75394743680954,0.0,0.0,3.38654565811157,10.0,7.0,1.34123075008392,0.0,0.0,1.40639996528625,0.0,0.0,0.0,353.0,1.0,104.0,10.0,0.0,303.17699432373,2.0,0.806065320968628,,0.953585743904114,,0.902746856212616,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,64.4168,,0.0,0.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,3.0,7.0,0.0,68.1818008422852,0.0,1.49439382553101,0.0,0.0,0.224203065037727,0.0,0.0,12.4567474048443,0.0,4.3491124260355,0.0,2.48828125,16.1816558837891,0.0,24.0,0.199546992778778,3.96540641784668,0.0,0.0,6.87156677246094,0.0,0.0,0.511453926563263,0.0,0.730296730995178,0.0,0.117647058823529,-0.61838698387146,8.4715747833252,0.0,0.513789713382721,0.0641500279307365,-0.0751584395766258,3.0,0.0,12.4567470550537,0.347716152667999,2.8514,105.424812316895,0.0,4.34911251068115,0.615596115589142,-127.466674804688,0.0,2.0,0.0,2.48828125,-15.4922342300415,1.0,0.0,0.0,1.0,5.0,0.456610709428787,80.4631881713867,0.0,0.0,0.356682658195496,0.0,2.0,0.0,100.702865600586,16.0,13.2399339675903,11.1137495040894,34.9710578918457,86.0,0.0,6.59340715408325,33.3183441162109,0.0,0.177226677536964,121.757476806641,7.77732419967651,385.070007324219,-0.27961865067482,221.806198120117,0.0,5.43519735336304,4.03246784210205,268.180694580078,5.94171857833862,3.24216198921204,11.9714612960815,0.0,5.0,11.9985370635986,11.9222850799561,2.48183035850525,0.860360383987427,0.377504646778107,0.0,7.39966535568237,1.34790503978729,2.0,1.46552443504333,0.0,373.549652099609,7.7590389251709,24.0,0.995282053947449,17.0,5.42431783676147,1.67999994754791,0.0,5.0778284072876,0.0,0.0,0.273214757442474,2.35380864143372,4.68657207489014,4.0,0.822773337364197,0.0,0.0,0.353553384542465,3.92355966567993,0.0,4.0,0.0,0.36982524394989,2.06961703300476,0.0,0.428571432828903,0.0,0.0,0.0,1.42892241477966,0.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,0.0,0.0,0.0,0.0,405.0,0.0,0.0,2.26799988746643,0.0,0.75,0.0,0.0,0.0372678004205227,0.0,0.0,3.0,0.184332758188248,0.0,0.0,17.0,0.278502225875854,0.0,0.0,0.488546073436737,0.0,0.0,1.0,0.0,0.0,0.0,0.590689599514008,10.4619903564453,0.026368111371994,47.1749382019043,0.0,27.6350154876709,0.0,0.0,2.0,0.176400944590569,75.3890151977539,62.68,3.06982517242432,0.0,0.0,17.0,42.1041107177734,5.29395484924316,0.0,0.0,39.1493873596191,1417.59130859375,0.0,0.0,0.0,8.15641498565674,0.0,0.0,1673.32006835938,3.56898164749146,-10.4004716873169,0.0,2364.078125,0.892755091190338,0.230439200997353,548.936340332031,1.0,0.0,0.0,2.0,2060.90991210938,0.149249538779259,46.0943565368652,0.0,1696.76635742188,0.0,0.0,0.0,0.43500217795372,0.0,1.0,-0.228622242808342,0.0,0.0,0.0,0.0984530672430992,42.9556312561035,2.0,0.0,-0.0228299684822559,0.0,0.25,0.0,2.0,20.0712451934814,-0.199142158031464,0.0,0.0,0.0,4.24264049530029,0.0,5.0,1.15470051765442,0.0,2.0,3.23449993133545,2.0,0.0,0.0,183.0,0.0,86.0,6.0,0.0,292.5299949646,2.0,2.3341372013092,6.87109088897705,3.6075336933136,232.206665039062,4.68471479415894,0.0,-280.755645751953,0.0,0.0,0.0,2.0,-34.1228981018066,0.0,0.0,0.0,62.8682,1.89935302734375,0.0,0.0
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,2.0,1.0,12.555100440979,0.0,0.350041717290878,2.0,0.0,0.205662950873375,0.0,0.0,3.0,0.0,2.0,0.0,0.0,6.559241771698,0.0,0.0,0.237624272704124,0.0,0.0,0.0,0.0,0.0,0.0,0.277060925960541,0.0,0.0,0.0,0.0,-0.121301703155041,2.42795610427856,0.0,0.737510800361633,0.0,-0.0539859533309937,0.0,0.0,3.0,0.0,-0.00140000000000001,24.7360286712646,0.0,2.0,0.0,-10.8298282623291,0.0,0.0,0.0,0.0,-4.81987142562866,0.0,0.0,2.0,0.0,0.0,0.444410175085068,63.0459403991699,0.0,0.0,0.0669408664107323,0.0,0.0,0.0,64.544075012207,3.0,4.35178089141846,2.15432047843933,15.9979410171509,6.0,0.0,1.02333450317383,8.32275772094727,0.0,0.210998699069023,28.2584266662598,0.31622776389122,58.0099983215332,-0.422125220298767,216.012573242188,0.0,3.71428275108337,0.0,94.5737533569336,3.31247305870056,0.0,12.4307584762573,0.0,2.58496260643005,11.9966878890991,2.70710682868958,0.0,0.850923895835876,0.585802316665649,0.0,1.41421353816986,1.76772332191467,0.0,0.0,0.0,235.751815795898,0.70710676908493,9.0,0.0,2.0,0.0,1.57000005245209,0.0,1.57857382297516,0.0,0.0,0.478992462158203,0.0,0.0,1.0,0.789001286029816,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.2299995422363,0.0,0.0,1.0,1.0,4.0,0.0,0.0,-0.0759999975562096,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.722939074039459,0.0,0.0,0.0,0.0,0.0,0.0,0.316514283418655,0.0115777598693967,0.0416025817394257,3.77446913719177,13.0652303695679,2.33209204673767,0.0,0.0,0.0,0.144171357154846,1.33209192752838,20.23,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,46.7352104187012,0.0,0.0,0.0,0.0,0.0,0.0,32.2418594360352,0.0,133.227386474609,0.0,13.6452150344849,0.0,0.904455125331879,130.818435668945,1.0,0.0,1.0,0.0,0.0,0.0,28.5616397857666,0.0,0.0,0.0,0.0,0.0,0.0836360454559326,0.0,0.0,-0.0332380123436451,0.0,0.0,0.0,-0.00858001224696636,4.21947765350342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.51560270786285,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,-0.107600003480911,0.0,0.0,0.0,6.0,0.0,6.0,1.0,1.0,40.0209989547729,0.0,0.0,32.3518676757812,0.0,82.7851867675781,0.0,0.0,-36.2446784973145,0.0,0.0,0.0,1.0,-16.1308822631836,0.0,0.0,0.0,12.7598,0.499340623617172,0.0,0.0
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.0,9.0,2.0,88.9273986816406,0.0,2.11416697502136,2.0,0.0,0.286925911903381,0.0,0.0,19.7530864197531,0.0,7.935,0.0,3.70408163265306,32.8717613220215,0.0,46.0,0.166447475552559,6.79064464569092,0.0,0.0,17.0301761627197,0.0,0.0,0.289336502552032,0.0,2.16097092628479,0.0,0.037037037037037,-0.736905813217163,13.3968467712402,0.0,0.436899334192276,0.19245009124279,-0.064047634601593,0.0,0.0,19.7530860900879,0.383276641368866,0.2374,114.06974029541,0.0,7.93499994277954,0.594116032123566,-290.522094726562,0.0,3.0,0.0,3.70408153533936,-25.2505207061768,3.0,0.0,5.0,1.0,5.0,0.473892062902451,155.826354980469,0.0,0.0,0.360632508993149,0.0,1.0,0.0,280.176177978516,25.0,10.6020040512085,14.2337827682495,16.0066509246826,134.0,0.0,8.3823356628418,52.9282379150391,0.0,0.248174592852592,713.575500488281,6.64001226425171,1900.06994628906,-0.392007738351822,446.218536376953,0.0,16.8327941894531,5.20849990844727,1136.46569824219,4.92150735855103,3.59655332565308,26.8085060119629,0.0,5.64385604858398,11.9884386062622,18.1898708343506,2.1889111995697,0.67370331287384,0.538406848907471,0.0,11.9012327194214,1.4491982460022,2.0,1.39405238628387,0.0,472.063690185547,10.8681240081787,48.0,0.880340337753296,27.0,10.0932712554932,2.67000007629395,0.0,7.43877744674683,0.0,0.0,0.11800279468298,2.11449432373047,7.70803689956665,6.0,0.751825392246246,0.0,0.0,0.117851130664349,5.21671295166016,0.200000002980232,6.0,0.0,0.975561857223511,3.9629693031311,3.2093026638031,0.333333343267441,0.0,0.16666667163372,0.0,2.98981118202209,3.49456715583801,0.0,0.63245552778244,0.0,3.0,0.0,96.3000030517578,0.0,0.0,3.0,2.0,1297.0,0.200000002980232,0.0,0.137999996542931,0.0,0.5,0.0,2.0,0.127240225672722,0.0,0.0,7.0,0.225366085767746,0.0,0.0,27.0,0.301487296819687,0.0,0.0,0.710663497447968,0.0,0.0,0.0,1.0,0.0,0.0,1.80997562408447,0.0552720092236996,0.0426961779594421,30.0068016052246,0.0222661718726158,30.1552925109863,0.0,0.0,1.0,0.157810792326927,45.8666915893555,97.5,6.14030265808105,0.0,0.0,27.0,55.0207138061523,9.12922191619873,0.0,0.0,53.9104270935059,1778.20104980469,0.0,0.0,0.0,10.1778497695923,0.0,0.0,2116.36743164062,1.03051054477692,264.547027587891,0.0,3054.9130859375,0.0395284704864025,0.153866082429886,1599.16149902344,1.0,0.0,2.0,5.0,3172.7265625,0.255121737718582,67.0233840942383,1.0,3077.3896484375,0.0,0.0263523142784834,0.0,0.852550268173218,0.0,1.0,-0.433201193809509,0.0,0.0,0.0,-0.023308115079999,126.296607971191,2.0,0.0,0.0416607372462749,0.0,1.28049027919769,0.0,4.0,52.4474067687988,0.0394603759050369,1.90000247955322,0.0,0.0,7.17539262771606,0.0,2.0,2.47687101364136,3.0,2.0,0.235100001096725,1.0,0.0,0.0,396.0,0.0,134.0,8.0,1.0,326.198991775513,2.0,2.33882617950439,4.66237497329712,3.05313563346863,181.671524047852,3.0152735710144,0.0,-462.695831298828,0.0,0.0,0.0,6.0,-40.2148742675781,0.0,0.0,0.0,87.1925,3.84390258789062,0.0,0.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,9.0,2.0,66.5709991455078,0.0,0.322547316551208,0.0,0.0,0.132126063108444,0.0,0.0,10.5155555555556,0.0,4.68,0.0,2.75,11.7984838485718,0.0,18.0,0.381881535053253,9.90748405456543,0.0,0.0,14.0599384307861,0.0,0.0,0.327383369207382,0.0,0.0,0.0,0.0666666666666667,-0.336055725812912,12.7161264419556,0.0,0.533065438270569,0.0,-0.040885329246521,0.0,0.0,10.5155553817749,0.16666667163372,2.518,61.5592842102051,0.0,4.67999982833862,0.262891709804535,-63.1899871826172,0.0,0.0,0.0,2.75,-7.68784236907959,0.0,0.0,0.0,0.0,14.0,0.54299122095108,43.5601463317871,0.0,0.0,0.102058783173561,0.0,1.0,0.0,126.474960327148,14.0,9.60494995117188,7.77350282669067,14.0040864944458,70.0,0.0,4.47008466720581,31.3215160369873,0.0,0.100454837083817,129.825271606445,3.24401688575745,547.02001953125,-0.303442746400833,291.666168212891,0.0,10.2969312667847,2.15470051765442,299.392395019531,5.60770702362061,1.35113930702209,23.7459373474121,0.0,4.80735492706299,11.8500003814697,9.96625518798828,0.940455734729767,0.760548710823059,0.532963514328003,0.0,6.75402021408081,1.60902011394501,0.0,0.453038930892944,0.0,390.069000244141,6.03990364074707,26.0,0.220227867364883,15.0,4.7876935005188,2.55999994277954,0.0,10.7134466171265,0.0,0.0,0.120897382497787,0.910683631896973,3.51453518867493,2.0,0.899545192718506,0.0,0.0,0.0,3.00613451004028,0.0,2.0,0.0,0.0833333358168602,1.83991479873657,0.0,0.444444447755814,0.0,0.0,0.0,1.04034233093262,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,315.0,0.0,0.0,0.824000000953674,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0555555559694767,0.0,0.0,15.0,0.0598527938127518,2.0,12.0,0.672616600990295,0.0,0.0,0.0,0.0,0.0,0.0,0.690434217453003,0.000492840015795082,0.0547609366476536,14.7199764251709,3.51963901519775,15.3323707580566,0.0,0.0,1.0,0.0253652185201645,20.6647415161133,52.04,1.75930559635162,0.0,0.0,15.0,18.6647415161133,2.1989119052887,0.0,0.0,12.3323707580566,862.495239257812,12.0,0.0,0.0,2.88035488128662,0.0,0.0,973.666687011719,0.359116762876511,149.703201293945,0.0,1273.98278808594,0.0,0.294637829065323,445.115966796875,1.0,0.0,0.0,0.0,1134.39038085938,0.0277777779847383,41.4750099182129,0.0,750.532104492188,0.0,0.0,0.111111111938953,0.0307658463716507,0.0,0.0,-0.0100592700764537,0.0,0.0,0.0,-0.0049479310400784,40.5194969177246,10.0,0.0,-0.000353586976416409,0.0,0.0,4.0,0.0,21.9975185394287,0.00011701703624567,0.0,0.0,0.0,1.89484846591949,12.0,0.0,0.0,2.0,0.0,0.0221999995410442,0.0,0.0,0.0,200.0,0.0,70.0,8.0,0.0,172.14599609375,0.0,0.607122421264648,6.49099445343018,0.66037505865097,141.962982177734,0.709639012813568,0.0,-145.723571777344,0.0,0.0,0.0,0.0,-17.7290706634521,0.0,8.0,0.0,60.7028,1.68013167381287,0.0,0.0
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,27.0,10.0,217.592407226562,0.0,2.78673362731934,0.0,0.0,0.21323125064373,0.0,0.0,47.4784580498866,2.0,17.8752,2.0,10.52734375,54.0569686889648,0.0,110.0,0.27447098493576,9.36526298522949,0.0,0.0,37.7282447814941,0.0,0.0,0.623442113399506,0.0,0.0,0.0,0.142857142857143,-3.59164881706238,31.857816696167,0.0,0.572437822818756,0.0,-0.124972902238369,0.0,0.0,47.478458404541,0.33791571855545,5.1616,666.335510253906,0.0,17.8752002716064,0.937020421028137,-3838.75756835938,4.0,0.0,0.0,10.52734375,-133.571151733398,0.0,4.0,0.0,0.0,58.0,0.49057748913765,307.000854492188,0.0,0.0,0.315780818462372,8.0,9.0,2.0,402.465423583984,58.0,12.9253206253052,30.2115345001221,31.9753131866455,326.0,0.0,18.6347312927246,103.355033874512,0.0,0.29695537686348,2318.6025390625,15.2974863052368,4263.259765625,-0.359703570604324,389.296203613281,0.0,47.2182502746582,10.2356443405151,2242.73486328125,5.71229553222656,7.05727195739746,45.6732063293457,0.0,6.85798120498657,11.9989995956421,42.8607139587402,5.0102219581604,0.917803466320038,0.533556938171387,0.0,26.7500953674316,1.59657227993011,0.0,3.15249872207642,0.0,726.827453613281,28.9362106323242,82.0,2.10343360900879,63.0,21.4594135284424,2.11999988555908,0.0,22.2780017852783,0.0,0.0,0.0515727698802948,8.81057643890381,17.9481086730957,18.0,0.703044652938843,0.0,0.0,1.15470051765442,15.1876564025879,0.0,22.0,1.29482793807983,2.54207372665405,10.9210119247437,0.0,0.481481492519379,0.0,0.524377405643463,0.0,9.35339832305908,0.0,0.0,0.0,0.0,6.0,0.0,426.420013427734,0.0,0.0,8.0,0.0,17325.0,0.0,0.0,-2.71399998664856,0.0,0.928571403026581,0.0,0.0,0.0,0.0,0.0,20.0,0.125863581895828,0.0,0.0,63.0,0.275738030672073,2.0,24.0,0.376557916402817,0.0,0.0,0.0,0.0,0.0,0.0,2.16934943199158,20.8885555267334,0.0441787131130695,97.0624465942383,0.0518466047942638,103.401390075684,0.0,2.0,9.0,0.0874740928411484,131.952713012695,437.74,14.4179229736328,0.0,0.0,63.0,144.746276855469,21.3481788635254,0.0,0.0,158.181365966797,5111.92529296875,24.0,0.0,0.0,32.1558609008789,0.0,0.0,6165.72900390625,2.83245873451233,-255.235855102539,0.0,9326.4580078125,0.129261121153831,0.0622641332447529,5955.8828125,1.0,0.0,6.0,6.0,10151.154296875,0.539522230625153,174.873718261719,0.0,9572.197265625,0.0,0.0402007550001144,0.0476190485060215,1.35550630092621,0.868474066257477,0.0,-0.485535621643066,0.0,0.0,0.0,-0.0484974086284637,685.941467285156,26.0,0.0,-0.193183839321136,0.0,10.797119140625,14.0,0.0,232.349670410156,-0.0436845421791077,0.0,0.0,0.0,0.0,24.0,3.0,0.0,6.0,2.0,-4.57040023803711,0.0,0.0,0.0,2634.0,0.0,326.0,26.0,0.0,852.645988464355,10.0,4.7367959022522,1.57106566429138,5.80765914916992,644.532043457031,7.16057634353638,0.0,-3713.14819335938,0.0,0.0,0.0,0.0,-129.20051574707,0.0,10.0,0.0,199.1444,6.79308223724365,0.0,0.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,10.0,3.0,101.539497375488,0.0,1.23724496364594,0.0,0.0,0.435199052095413,0.0,0.0,16.84375,0.0,7.71349862258953,0.0,4.30839002267574,17.264518737793,0.0,33.0,0.116371244192123,17.5260677337646,0.0,0.0,27.5189113616943,0.0,0.0,0.364592224359512,0.0,0.0,0.0,0.0833333333333333,-0.554938614368439,16.2142658233643,0.0,0.400884121656418,0.0,-0.0565594993531704,0.0,0.0,16.84375,0.25,3.7987,137.0205078125,0.0,7.71349859237671,0.394337564706802,-208.556198120117,0.0,0.0,0.0,4.30839014053345,-21.2561054229736,0.0,0.0,0.0,0.0,22.0,0.354671537876129,95.9854736328125,0.0,0.0,0.102252848446369,0.0,2.0,0.0,238.798004150391,22.0,12.5848503112793,12.0829038619995,14.0051031112671,114.0,0.0,7.04145193099976,48.0754814147949,0.0,0.156572833657265,363.4697265625,5.19636726379395,1219.03002929688,-0.303442746400833,389.530609130859,0.0,21.0813884735107,3.57229280471802,592.896850585938,5.68897008895874,2.43646693229675,34.388256072998,0.0,5.45943164825439,11.8500003814697,15.5267333984375,1.76880323886871,0.840456485748291,0.468179106712341,0.0,10.6310300827026,1.22373473644257,0.0,0.912832200527191,0.0,517.054931640625,9.63720607757568,39.0,0.575890302658081,24.0,7.81453371047974,3.22000002861023,0.0,7.92058801651001,0.0,0.0,0.122992366552353,1.47713649272919,6.16699028015137,3.0,0.843427181243896,0.0,0.0,0.0,5.49236536026001,0.0,3.0,0.0,0.16666667163372,3.44690561294556,0.0,0.5,0.0,0.0,0.0,2.60947561264038,0.0,0.0,0.0,0.0,3.0,0.0,75.8899993896484,0.0,0.0,1.0,0.0,1026.0,0.0,0.0,1.83599996566772,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0833333358168602,0.0,0.0,24.0,0.087630569934845,2.0,12.0,0.635407745838165,0.0,0.0,0.0,0.0,0.0,0.0,0.967141628265381,0.511797189712524,0.0560946017503738,23.079963684082,4.93016767501831,24.498556137085,1.0,0.0,2.0,0.0763059481978416,33.9971122741699,75.89,2.98060655593872,0.0,0.0,24.0,33.9971122741699,4.43136072158813,0.0,0.0,30.498556137085,1723.1337890625,12.0,0.0,0.0,6.58400583267212,0.0,0.0,2014.00524902344,0.58828341960907,166.020874023438,0.0,2779.34350585938,0.0,0.198703557252884,933.0966796875,1.0,0.0,0.0,3.0,2867.443359375,0.0625,69.0615081787109,0.0,2584.720703125,0.0,0.0,0.300000011920929,0.0644989758729935,0.0,0.0,-0.0209264773875475,0.0,0.0,0.0,-0.0105001097545028,159.786590576172,15.0,0.0,-0.000790099904406816,0.0,0.0,4.0,0.0,74.4213409423828,6.42779696136131e-06,0.0,0.0,0.0,6.25644588470459,12.0,0.0,0.0,4.0,4.0,0.715399980545044,0.0,0.0,0.0,360.0,0.0,114.0,9.0,0.0,270.22999382019,0.0,1.07362878322601,4.30144262313843,1.43117260932922,223.509750366211,1.76343166828156,0.0,-340.199798583984,0.0,0.0,0.0,0.0,-34.6732559204102,0.0,8.0,0.0,93.7375,7.05643320083618,0.0,0.0
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,4.0,1.0,23.8024997711182,0.0,0.403383105993271,0.0,0.0,0.296276777982712,0.0,0.0,5.14285714285714,0.0,2.34375,1.0,1.18518518518519,9.83886337280273,0.0,4.0,0.216470077633858,4.24264049530029,0.0,0.0,2.82842707633972,0.0,2.0,0.2638278901577,0.0,0.0,0.0,0.0,-0.140312388539314,4.93355846405029,0.0,0.555311441421509,0.144337564706802,-0.0392029099166393,0.0,0.0,5.14285707473755,0.102062076330185,1.3906,31.8046779632568,0.0,2.34375,0.102062076330185,-16.9147758483887,0.0,0.0,0.0,1.1851851940155,-4.72594404220581,0.0,0.0,0.0,0.0,3.0,0.397158414125443,77.7733917236328,0.0,0.0,0.0718577355146408,0.0,0.0,0.0,88.7461700439453,7.0,7.25375986099243,4.22285413742065,15.9949159622192,30.0,0.0,2.63071346282959,16.7031364440918,0.0,0.22399890422821,47.1981391906738,1.87333452701569,214.020004272461,-0.26673823595047,255.602142333984,0.0,6.18633604049683,1.32213497161865,135.937652587891,3.92024755477905,0.883113861083984,17.8175659179688,0.0,3.80735492706299,11.8999996185303,5.11288404464722,0.182514071464539,0.903590798377991,0.385062992572784,0.0,3.4318516254425,1.33753287792206,0.0,0.0500000007450581,0.0,269.430938720703,2.55873084068298,16.0,0.0,7.0,2.05209517478943,1.78999996185303,0.0,3.06847643852234,0.0,0.0,0.46529084444046,0.20412415266037,1.41861128807068,2.0,0.77600109577179,0.0,0.0,0.0,0.492799282073975,0.0,2.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.5900001525879,0.0,0.0,1.0,0.0,43.0,0.0,0.0,0.593999981880188,0.0,1.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0559016987681389,0.0,0.0,7.0,0.025000000372529,0.0,0.0,0.736172080039978,0.0,0.0,0.0,0.0,0.0,0.0,0.391520619392395,0.530420899391174,0.0513172373175621,8.13445663452148,21.6774501800537,7.719651222229,0.0,0.0,0.0,0.0817631185054779,8.66446208953857,32.59,0.492799282073975,0.0,0.0,7.0,4.99655437469482,0.594861328601837,0.0,0.0,2.66418385505676,275.244934082031,0.0,0.0,0.0,0.20412415266037,0.0,0.0,290.658325195312,0.111803397536278,163.999954223633,0.0,332.517974853516,0.0,0.501497268676758,184.654724121094,1.0,0.0,1.0,1.0,123.924812316895,0.0,31.4289855957031,0.0,50.3468284606934,0.0,0.0,0.0,0.0232773516327143,0.0,0.0,0.00596684031188488,0.0,0.0,0.0,-0.00998873449862003,13.0553913116455,1.0,0.0,-0.00680893799290061,0.0,0.0,0.0,4.0,6.312584400177,-0.000807843811344355,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.728299975395203,0.0,0.0,0.0,44.0,0.0,30.0,3.0,0.0,90.0609979629517,0.0,0.208113878965378,15.6388702392578,0.238415777683258,91.6021881103516,0.0500000007450581,0.0,-48.7170677185059,0.0,0.0,0.0,4.0,-13.6114196777344,0.0,0.0,0.0,27.6895,1.46169865131378,0.0,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,10.0,2.0,69.2856979370117,0.0,0.804634392261505,0.0,0.0,0.108455687761307,0.0,,11.484375,0.0,5.36507936507936,0.0,3.5,13.7144842147827,,18.0,0.374327450990677,8.69190216064453,0.0,0.0,12.3619976043701,0.0,0.0,0.331167280673981,0.0,0.0,0.0,0.125,-0.397570431232452,13.6130218505859,0.0,0.515524923801422,0.0,-0.0467860288918018,0.0,0.0,11.484375,0.16666667163372,2.6433,67.0634536743164,0.0,5.36507940292358,0.284517794847488,-80.5105133056641,0.0,0.0,0.0,3.5,-9.47446537017822,0.0,0.0,0.0,0.0,15.0,0.506589293479919,58.2038764953613,0.0,0.0,0.114693038165569,0.0,2.0,0.0,135.442825317383,15.0,8.46330738067627,8.1817512512207,15.9949188232422,74.0,0.0,4.62833309173584,32.1235160827637,0.0,0.129339948296547,162.600814819336,3.24013328552246,574.030029296875,-0.310138016939163,300.979400634766,,11.1910648345947,1.99590170383453,361.329528808594,5.53635358810425,1.20782077312469,24.8686466217041,0.0,4.90689039230347,11.8500003814697,10.6733617782593,0.826755523681641,0.856149554252625,0.564044415950775,0.0,7.23718357086182,1.58615863323212,0.0,0.312006711959839,0.0,391.803100585938,6.48749780654907,27.0,0.158763229846954,16.0,4.93752384185791,2.45000004768372,0.0,11.3319778442383,0.0,,0.103372484445572,0.985598564147949,3.60103964805603,3.0,0.870660066604614,0.0,0.0,0.0,3.21497464179993,0.0,3.0,0.0,0.0,1.65425360202789,0.0,0.5,0.0,0.0,0.0,1.06531405448914,0.0,,0.0,0.0,2.0,0.0,61.2700004577637,0.0,0.0,0.0,0.0,404.0,0.0,0.0,0.757000029087067,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0555555559694767,0.0,,16.0,0.054755475372076,2.0,12.0,0.668832719326019,0.0,0.0,0.0,0.0,0.0,0.0,0.802942037582397,0.402336478233337,0.0552628003060818,16.4944458007812,3.06204009056091,16.9965553283691,0.0,0.0,2.0,0.0591076985001564,22.9931087493896,61.27,1.62954914569855,0.0,0.0,16.0,19.9931087493896,1.96420383453369,,0.0,12.9965543746948,824.628967285156,12.0,0.0,0.0,2.76322031021118,0.0,0.0,916.785034179688,0.328532844781876,151.951812744141,0.0,1170.47814941406,0.0,0.258128225803375,540.239013671875,1.0,0.0,0.0,0.0,1003.67889404297,0.0,45.9226875305176,0.0,689.641540527344,,0.0,0.100000001490116,0.147786676883698,0.0,0.0,-0.058946006000042,0.0,0.0,0.0,-0.0125560788437724,54.1117820739746,12.0,0.0,-0.00412372127175331,,0.0,4.0,0.0,27.0367107391357,-0.0540310516953468,0.0,0.0,0.0,1.53261888027191,12.0,0.0,0.0,0.0,0.0,-0.634299993515015,0.0,0.0,0.0,240.0,0.0,74.0,9.0,0.0,188.144995689392,0.0,0.447398453950882,3.51387310028076,0.456324309110641,149.027587890625,0.496450453996658,,-178.909469604492,0.0,0.0,0.0,0.0,-21.0540409088135,0.0,8.0,0.0,61.7828,1.4764096736908,0.0,0.0
-InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.0,8.0,1.0,69.9392013549805,0.0,0.0660123378038406,0.0,0.0,0.256571680307388,0.0,0.0,11.1111111111111,0.0,4.3491124260355,0.0,1.86121256391527,15.1972770690918,0.0,26.0,0.303611010313034,5.49776697158813,0.0,0.0,13.9315013885498,0.0,0.0,0.333909809589386,0.0,0.0,0.0,0.0555555555555556,-0.396897256374359,12.5016279220581,0.0,0.575518250465393,0.0785674229264259,-0.0470640100538731,0.0,0.0,11.1111106872559,0.361111104488373,3.1768,67.0541076660156,0.0,4.34911251068115,0.651655793190002,-79.7029342651367,0.0,0.0,0.0,1.86121261119843,-9.45116138458252,1.0,0.0,0.0,0.0,15.0,0.0846427902579308,55.6958465576172,0.0,0.0,0.135807350277901,0.0,1.0,0.0,133.760925292969,16.0,9.85238933563232,8.85794830322266,15.995922088623,88.0,0.0,5.04134654998779,32.9187240600586,0.0,0.124286718666553,158.993057250977,3.6885392665863,601.030029296875,-0.347107261419296,298.490936279297,0.0,9.14052581787109,2.72906351089478,354.797119140625,4.99670886993408,1.9439845085144,20.3973197937012,0.0,5.0,11.8500003814697,11.1209554672241,1.31831133365631,0.934919834136963,0.585200548171997,0.0,7.79202508926392,1.24536156654358,0.0,0.753535509109497,0.0,392.428039550781,6.98504400253296,27.0,0.449220389127731,18.0,6.30737686157227,2.55999994277954,0.0,9.22805118560791,0.0,0.0,0.104474797844887,1.00786781311035,5.46507549285889,2.0,0.875713288784027,0.0,0.0,0.0,4.4603009223938,0.0,3.0,0.0,0.309489458799362,3.25279593467712,1.08738040924072,0.5,0.0,0.0,4.0,2.38261365890503,1.53261888027191,0.0,0.0,0.0,1.0,0.0,48.3899993896484,0.0,0.0,0.0,0.0,401.0,0.200000002980232,0.0,1.4539999961853,0.0,1.0,0.0,1.0,0.0255155190825462,0.0,0.0,1.0,0.107536673545837,0.0,0.0,18.0,0.147457033395767,1.0,15.0,0.666090190410614,0.0,0.0,0.0,0.0,0.0,0.0,0.791738867759705,0.107190757989883,0.0455171428620815,17.9089260101318,2.04772019386292,19.4945526123047,0.0,0.0,1.0,0.00528029957786202,28.3249225616455,48.39,2.76078176498413,0.0,0.0,18.0,28.8783874511719,4.59651517868042,0.0,0.0,22.214204788208,1019.83160400391,13.0,0.0,0.0,6.3794322013855,0.0,0.0,1224.87390136719,0.404447585344315,148.857955932617,1.0,1790.53271484375,0.0,0.291956543922424,532.65625,1.0,0.0,0.0,0.0,1682.60229492188,0.0744958817958832,41.4878273010254,0.0,1219.46826171875,0.0,0.0,0.0,0.288147062063217,0.0,0.0,-0.134993702173233,0.0,0.0,0.0,-0.0304486118257046,44.8760299682617,10.0,0.0,0.0094079002737999,0.0,0.0,2.0,0.0,30.420467376709,-0.0273710153996944,0.0,0.0,0.0,7.24288654327393,15.0,2.0,0.0,2.0,0.0,-0.327399998903275,0.0,0.0,0.0,213.0,0.0,88.0,7.0,1.0,202.147994995117,0.0,0.905117690563202,3.44224071502686,1.25446748733521,149.632965087891,1.41781961917877,0.0,-177.859146118164,0.0,0.0,0.0,0.0,-21.0905075073242,0.0,6.0,0.0,64.6844,3.20756363868713,0.0,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,8.0,0.0,69.2240982055664,0.0,1.11783456802368,0.0,0.0,0.178052231669426,0.0,0.0,11.484375,0.0,5.915,1.0,2.98224852071006,12.55006980896,0.0,20.0,0.285555571317673,13.9952611923218,0.0,0.0,8.07939052581787,0.0,0.0,0.372076988220215,0.0,0.0,0.0,0.1875,-0.283426940441132,10.3624401092529,0.0,0.375112742185593,0.0,-0.0275515876710415,0.0,0.0,11.484375,0.20412415266037,3.5061,81.2417221069336,0.0,5.91499996185303,0.117851130664349,-61.8852958679199,0.0,0.0,0.0,2.98224854469299,-6.015793800354,0.0,0.0,0.0,0.0,15.0,0.327751100063324,0.0,0.0,0.0,0.0995872169733047,0.0,3.0,0.0,137.10481262207,15.0,9.43640327453613,8.07617855072021,15.9949188232422,72.0,0.0,4.6511549949646,30.7899303436279,0.0,0.0,104.438598632812,3.06455135345459,466.029998779297,-0.201267302036285,293.413146972656,0.0,8.0307502746582,2.08317589759827,223.505325317383,3.80658984184265,1.38174486160278,17.1863231658936,0.0,4.90689039230347,11.8500003814697,10.5102252960205,0.873893022537231,0.843312919139862,0.55111837387085,0.0,7.41501474380493,1.25398218631744,0.0,0.332010537385941,0.0,467.275665283203,5.86828327178955,25.0,0.187248215079308,16.0,4.98206186294556,2.45000004768372,0.0,7.39955043792725,0.0,0.0,0.0836502313613892,0.469416111707687,4.17620515823364,3.0,1.0,0.0,0.0,0.0,3.17931270599365,0.0,2.0,0.0,0.136082768440247,1.574538230896,0.0,0.5,1.0,0.0,0.0,1.08278274536133,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,364.0,0.0,0.0,1.51699995994568,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0641500279307365,0.0,0.0,16.0,0.0286887660622597,0.0,12.0,0.627923011779785,0.0,0.0,0.0,0.0,0.0,0.0,0.478315800428391,3.23784041404724,0.0367798395454884,16.4944458007812,0.895648956298828,17.2458248138428,0.0,0.0,3.0,0.107873678207397,21.5505771636963,32.67,1.42053985595703,0.0,0.0,16.0,21.9936656951904,2.54259777069092,0.0,0.0,20.3254795074463,844.418395996094,12.0,0.0,0.0,3.22885179519653,0.0,0.0,954.659423828125,0.199071198701859,119.55061340332,0.0,1222.12902832031,0.0,0.169691041111946,355.94384765625,1.0,0.0,0.0,0.0,1162.16528320312,0.0333333350718021,30.060510635376,0.0,921.910705566406,0.0,0.0,0.0,0.0370816253125668,0.0,1.0,-0.0179251134395599,0.0,0.0,0.0,0.0172471832484007,49.6102905273438,12.0,0.0,-0.0115553196519613,0.0,0.0,2.0,0.0,23.9865207672119,-0.00586541788652539,0.0,0.0,0.0,0.5,12.0,3.0,0.0,0.0,0.0,1.79939997196198,0.0,0.0,0.0,194.0,0.0,72.0,7.0,0.0,188.144995689392,1.0,0.449217319488525,7.60169219970703,0.605874180793762,173.862518310547,0.635085582733154,0.0,-132.438522338867,0.0,0.0,0.0,0.0,-12.8741865158081,0.0,10.0,0.0,60.818,1.84505558013916,0.0,0.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,5.0,2.0,56.2523994445801,0.0,0.0128740556538105,0.0,0.0,0.404165148735046,0.0,0.0,8.59171597633136,0.0,3.39506172839506,0.0,1.5625,9.61207008361816,0.0,18.0,0.195686236023903,6.12046384811401,0.0,0.0,11.106315612793,0.0,0.0,0.326712608337402,0.0,0.0,0.0,0.0,-0.299256801605225,8.11459350585938,0.0,0.543777883052826,0.0,-0.0460745841264725,0.0,0.0,8.59171581268311,0.136082768440247,2.0042,42.2734489440918,0.0,3.3950617313385,0.310875236988068,-38.7209358215332,0.0,0.0,0.0,1.5625,-5.96160554885864,0.0,0.0,0.0,0.0,12.0,0.191642731428146,41.7929992675781,0.0,0.0,0.126750335097313,0.0,0.0,0.0,87.1168746948242,12.0,9.69633007049561,6.61880207061768,14.0040845870972,62.0,0.0,3.81538414955139,26.4679298400879,0.0,0.116185694932938,79.7958755493164,2.78960061073303,397.019989013672,-0.302935808897018,242.187301635742,0.0,6.93256902694702,1.98952960968018,221.834732055664,6.12990617752075,1.35858237743378,19.2727336883545,0.0,4.58496236801147,11.8500003814697,8.55204200744629,0.871011316776276,0.71962559223175,0.553089141845703,0.0,5.7876935005188,1.28850972652435,0.0,0.386894524097443,0.0,317.915649414062,5.14408445358276,22.0,0.200391709804535,13.0,4.40559387207031,2.33999991416931,0.0,4.82208347320557,0.0,0.0,0.135505944490433,0.743570029735565,3.62037038803101,2.0,0.883814334869385,0.0,0.0,0.0,2.80134654045105,0.0,2.0,0.0,0.248005643486977,1.53337299823761,0.0,0.400000005960464,0.0,0.0,2.0,1.00923633575439,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,176.0,0.0,0.0,0.129999995231628,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,2.0,0.0481125228106976,0.0,0.0,13.0,0.0796118155121803,2.0,11.0,0.673287391662598,0.0,0.0,0.0,0.0,0.0,0.0,0.616706669330597,0.198559358716011,0.0535787306725979,12.7199764251709,4.05284881591797,13.3323707580566,0.0,0.0,0.0,0.00158653117250651,18.6647415161133,52.04,1.94548285007477,0.0,0.0,13.0,18.9971122741699,3.09814167022705,0.0,0.0,12.9971113204956,763.947143554688,10.0,0.0,0.0,4.32624292373657,0.0,0.0,884.426574707031,0.311004221439362,124.665954589844,0.0,1210.79284667969,0.0,0.329637408256531,329.480010986328,1.0,0.0,0.0,0.0,1122.134765625,0.0689458549022675,35.8461608886719,0.0,653.528442382812,0.0,0.0,0.200000002980232,0.030766174197197,0.0,0.0,-0.00985705945640802,0.0,0.0,0.0,-0.00288031622767448,24.2371730804443,8.0,0.0,0.00240391958504915,0.0,0.0,2.0,0.0,15.9189805984497,-0.012502770870924,0.0,0.0,0.0,3.96540641784668,11.0,0.0,0.0,2.0,0.0,-0.445600003004074,0.0,0.0,0.0,108.0,0.0,62.0,4.0,0.0,148.123996734619,0.0,0.681285560131073,6.80574464797974,0.897791862487793,117.521354675293,1.00145995616913,0.0,-107.645263671875,0.0,0.0,0.0,0.0,-16.5734272003174,0.0,6.0,0.0,52.7728,3.27963590621948,0.0,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,4.0,1.0,24.7532005310059,0.0,0.567797183990479,4.0,0.0,0.273506462574005,0.0,0.0,6.0,0.0,3.2,1.0,3.0,9.83886337280273,0.0,4.0,0.206511855125427,0.0,0.0,0.0,1.0,0.0,1.0,0.284452795982361,0.0,0.0,0.0,0.2,-0.145669505000114,4.81955718994141,0.0,0.546538829803467,0.0,-0.0404007509350777,0.0,0.0,6.0,0.0,1.2465,29.4576206207275,0.0,3.20000004768372,0.0,-15.0853729248047,0.0,0.0,0.0,3.0,-4.18385744094849,0.0,0.0,2.0,0.0,3.0,0.430042058229446,58.5010185241699,0.0,0.0,0.0421749949455261,0.0,1.0,0.0,74.1012802124023,6.0,6.81850528717041,4.10153388977051,16.0009727478027,20.0,0.0,1.98426699638367,14.9431371688843,0.0,0.181789889931679,37.947582244873,1.18882751464844,166.020004272461,-0.331851780414581,230.267150878906,0.0,4.02501821517944,0.682377934455872,117.920791625977,3.80328798294067,0.0707106813788414,12.5076036453247,0.0,3.58496260643005,11.9989995956421,4.99156379699707,0.0,0.743645429611206,0.534489631652832,0.0,2.80806040763855,1.51107048988342,0.0,0.0,0.0,263.304656982422,1.92166829109192,15.0,0.0,5.0,1.39384686946869,1.67999994754791,0.0,2.93358016014099,0.0,0.0,0.483215779066086,0.288675129413605,0.288675129413605,2.0,0.818210124969482,0.0,0.0,0.0,0.0,0.333333343267441,2.0,0.0,0.0,0.0,1.41421353816986,0.5,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,1.0,0.0,32.5900001525879,0.0,0.0,1.0,0.0,31.0,0.0,0.0,0.680999994277954,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.715547204017639,0.0,0.0,0.0,0.0,0.0,0.0,0.366434782743454,0.0158508103340864,0.0388669446110725,7.13445711135864,13.5438785552979,5.719651222229,0.0,0.0,1.0,0.117811068892479,5.66446256637573,32.59,0.577350258827209,0.0,0.0,5.0,4.8303689956665,0.288675129413605,0.0,0.0,1.33209192752838,184.655426025391,0.0,0.0,0.0,0.0,0.0,0.0,168.299468994141,0.15811388194561,138.728622436523,0.0,157.388046264648,0.0,0.520833790302277,164.798065185547,1.0,0.0,1.0,1.0,99.636474609375,0.0,25.5087947845459,0.0,19.2929401397705,0.0,0.0,0.0,0.0238622296601534,0.0,0.0,0.00603731954470277,0.0,0.0,0.0,-0.0113967172801495,13.2963457107544,1.0,0.0,-0.00616778479889035,0.0,0.0,0.0,1.0,6.28112411499023,-0.000403932470362633,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,-0.125900000333786,0.0,0.0,0.0,29.0,0.0,20.0,3.0,2.0,78.0499982833862,0.0,0.228824555873871,15.8710479736328,0.0707106813788414,91.5385360717773,0.0,0.0,-46.8772735595703,0.0,0.0,0.0,1.0,-13.0011920928955,0.0,0.0,0.0,25.1865,1.31818008422852,0.0,0.0
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.0,12.0,0.0,92.0556030273438,0.0,1.0676097869873,0.0,0.0,0.0993365347385406,0.0,0.0,16.3718820861678,0.0,7.31985731272295,0.0,4.25,26.7821407318115,0.0,30.0,0.388728559017181,8.69190216064453,0.100000001490116,0.0,15.6241292953491,0.0,0.0,0.313491523265839,0.0,0.0,0.0,0.19047619047619,-0.393021494150162,21.7766780853271,0.0,0.418625235557556,0.0,-0.032338734716177,0.0,0.0,16.3718814849854,0.16666667163372,3.0496,119.295631408691,0.0,7.31985712051392,0.19245009124279,-149.559844970703,0.0,0.0,0.0,4.25,-12.3061370849609,0.0,0.0,0.0,0.0,16.0,0.543254375457764,53.2194213867188,0.0,0.0,0.192921474575996,0.0,4.0,0.0,261.242980957031,20.0,9.60779476165771,12.4214773178101,15.9949197769165,100.0,0.0,6.58292675018311,46.2578582763672,0.0,0.0862721800804138,327.517974853516,5.21172666549683,1301.03002929688,-0.319636195898056,423.492065429688,0.0,12.4347286224365,3.29178237915039,530.928161621094,5.53189325332642,1.98856115341187,20.1575126647949,0.0,5.32192802429199,11.9933195114136,14.6983060836792,1.23212742805481,0.84688013792038,0.606724381446838,0.0,9.48607063293457,1.56860399246216,0.0,0.733323395252228,0.0,563.65869140625,8.69686985015869,40.0,0.439376950263977,21.0,7.00575113296509,3.0,0.0,18.5458488464355,0.0,0.0,0.153807818889618,1.52578341960907,5.05976009368896,3.0,0.913727819919586,0.0,0.0,0.0,3.68780708312988,0.908560276031494,3.0,0.0,0.52578341960907,2.66021800041199,5.90230369567871,0.5,0.0,0.0,0.0,2.01539397239685,3.77033662796021,0.0,0.0,0.0,0.0,0.0,23.5499992370605,0.0,0.0,0.0,0.0,899.0,0.0,0.0,2.06800007820129,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0555555559694767,0.0,0.0,21.0,0.0526229776442051,0.0,12.0,0.686508476734161,0.0,0.0,0.0,0.0,0.0,0.0,0.860669434070587,2.86895847320557,0.0326766520738602,21.4944458007812,0.464356660842896,22.3292026519775,0.0,0.0,4.0,0.0490253753960133,30.3289241790771,23.55,3.62239933013916,0.0,0.0,21.0,31.9931087493896,4.27267599105835,0.0,0.0,25.660737991333,1285.783203125,12.0,0.0,0.0,4.8503532409668,0.0,0.0,1458.62084960938,0.813982486724854,230.105987548828,0.0,1950.19226074219,0.0,0.229445099830627,773.37451171875,1.0,0.0,0.0,1.0,1920.34289550781,0.183091893792152,40.1065711975098,0.0,1499.51171875,0.0,0.0,0.0,0.287030309438705,0.0,2.0,-0.150323867797852,0.0,0.0,0.0,0.00506332656368613,126.835800170898,11.0,0.0,0.0119398981332779,0.0,0.0,4.0,0.0,62.2279510498047,-0.0134408306330442,0.0,0.0,0.0,3.34162521362305,12.0,3.0,0.0,2.0,0.0,1.69379997253418,0.0,0.0,0.0,377.0,0.0,100.0,11.0,4.0,248.199994087219,1.0,1.44834876060486,9.29835987091064,1.33704519271851,193.38606262207,1.24900186061859,0.0,-242.446350097656,0.0,0.0,0.0,0.0,-19.9490566253662,0.0,8.0,0.0,84.9705,2.16321969032288,0.0,0.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,2.0,0.0,11.7182998657227,0.0,0.224088802933693,2.0,0.0,0.260150790214539,0.0,0.0,3.0,0.0,2.0,0.0,0.0,5.33082818984985,0.0,0.0,0.218780443072319,0.0,0.0,0.0,0.0,0.0,0.0,0.373507589101791,0.0,0.0,0.0,0.0,-0.11652796715498,1.95184636116028,0.0,0.546671807765961,0.0,-0.0622591376304626,0.0,0.0,3.0,0.0,0.2052,31.4138317108154,0.0,2.0,0.0,-9.80057621002197,0.0,1.0,0.0,0.0,-5.23630046844482,0.0,0.0,1.0,0.0,1.0,0.285714238882065,58.0968856811523,0.0,0.0,0.203633710741997,0.0,0.0,0.0,52.6911010742188,3.0,4.01851272583008,1.98559856414795,16.0059242248535,6.0,0.0,0.813052535057068,6.98917198181152,0.0,0.200328215956688,16.4387187957764,0.235702261328697,30.0100002288818,-0.390170723199844,181.688125610352,0.0,2.97938346862793,0.0,56.6835784912109,2.80404543876648,0.0,10.2734346389771,0.0,2.58496260643005,11.9889106750488,2.70710682868958,0.0,0.439991652965546,0.791992127895355,0.0,1.41421353816986,1.6243782043457,0.0,0.0,0.0,231.91162109375,0.70710676908493,7.0,0.0,2.0,0.0,1.57000005245209,0.0,1.2199832201004,0.0,0.0,0.373753756284714,0.0,0.0,1.0,0.799671769142151,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.333999991416931,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.626492381095886,0.0,0.0,0.0,0.0,0.0,0.0,0.195454880595207,0.033306248486042,0.0354246012866497,3.77446913719177,11.0958242416382,2.33209204673767,0.0,0.0,0.0,0.11480862647295,1.33209192752838,17.07,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,39.1578178405762,0.0,0.0,0.0,0.0,0.0,0.0,26.5063018798828,0.0,73.3677368164062,0.0,11.4356460571289,0.0,0.971684873104095,90.4776763916016,1.0,0.0,0.0,0.0,0.0,0.0,28.3291149139404,0.0,0.0,0.0,0.0,0.0,0.133489936590195,0.0,0.0,-0.0432371459901333,0.0,0.0,0.0,-0.0235078223049641,3.09731125831604,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.00664734840393,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,-0.182500004768372,0.0,0.0,0.0,6.0,0.0,6.0,1.0,1.0,40.0209989547729,1.0,0.0,56.4518661499023,0.0,108.320381164551,0.0,0.0,-33.7941017150879,0.0,0.0,0.0,0.0,-18.0556793212891,0.0,0.0,0.0,11.738,0.507774353027344,0.0,0.0
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,2.0,2.0,0.0,21.3824996948242,1.0,0.576955020427704,2.0,0.0,0.272899985313416,0.0,0.0,5.0,0.0,1.0,0.0,0.0,5.32262086868286,0.0,0.0,0.129115968942642,0.0,0.0,0.0,0.0,0.0,0.0,0.577633440494537,0.0,0.0,0.0,0.0,-0.23373506963253,2.60344624519348,0.0,0.41687223315239,0.0,-0.0742559060454369,3.0,0.0,5.0,0.0,2.1072,64.4304428100586,0.0,1.0,0.0,-26.0712985992432,0.0,0.0,0.0,,-8.28265857696533,0.0,0.0,2.0,1.0,0.0,0.396730363368988,41.7638092041016,0.0,0.0,0.332567781209946,0.0,0.0,0.0,47.1116485595703,5.0,7.69613599777222,4.14575147628784,34.9701538085938,20.0,0.0,1.82287561893463,10.4373788833618,0.0,0.125049144029617,19.0633773803711,2.3943042755127,29.0300006866455,-0.193294256925583,141.061630249023,0.0,5.18169593811035,0.0,57.0795364379883,4.52524709701538,0.0,15.5150270462036,0.0,3.32192802429199,11.998706817627,4.5,0.0,0.706081092357635,0.858069598674774,0.0,2.0,1.67167222499847,0.0,0.0,0.0,292.215362548828,3.0,8.0,0.0,4.0,0.0,1.35000002384186,0.0,1.31601071357727,0.0,0.0,0.753620386123657,2.0,0.0,0.0,0.874950885772705,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,2.33200001716614,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.422366559505463,0.0,0.0,0.0,0.0,0.0,0.0,0.170907467603683,3.35842275619507,0.0464550741016865,21.9275512695312,31.4740562438965,8.48526000976562,0.0,0.0,0.0,0.22161203622818,25.5360412597656,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,174.607330322266,0.0,0.0,0.0,0.0,0.0,0.0,164.597854614258,1.31440567970276,-51.8559150695801,0.0,171.307083129883,0.242977157235146,0.477623552083969,135.142181396484,1.0,0.0,0.0,0.0,0.0,0.0,40.3149528503418,0.0,0.0,0.0,0.0,0.0,0.165931820869446,0.0,0.0,-0.0996491611003876,0.0,0.0,0.0,0.0166832506656647,5.24709320068359,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.10419416427612,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.83259999752045,0.0,0.0,0.0,12.0,0.0,20.0,1.0,1.0,113.925996780396,0.0,0.0,24.0553379058838,0.0,192.917541503906,0.0,0.0,-78.0626449584961,0.0,0.0,0.0,0.0,-24.7999248504639,0.0,0.0,0.0,21.219,0.710480451583862,0.0,0.0
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,9.0,1.0,42.9034004211426,0.0,1.09631586074829,4.0,0.0,0.221877053380013,0.0,,12.0,0.0,9.09090909090909,1.0,7.43801652892562,21.295726776123,,11.0,0.244519755244255,7.87963724136353,0.0,,0.0,0.0,2.0,0.22734896838665,0.0,0.0,0.0,0.727272727272727,-0.207341611385345,9.23110103607178,0.0,0.566969990730286,0.0,-0.0414358265697956,0.0,,12.0,0.0,1.5424,45.8949012756348,0.0,9.09090900421143,0.0,-41.8560180664062,0.0,0.0,0.0,7.43801641464233,-8.36464405059814,0.0,0.0,4.0,0.0,3.0,0.42313089966774,54.6510314941406,0.0,0.0,0.173760071396828,0.0,8.0,0.0,155.974945068359,12.0,7.86904382705688,7.69963645935059,16.0168724060059,44.0,0.0,4.53836441040039,29.8862743377686,0.0,0.121636144816875,142.24870300293,2.81957983970642,709.039978027344,-0.395733773708344,347.151550292969,,7.26405906677246,1.70959281921387,316.601226806641,3.39210867881775,0.940201878547668,16.1675281524658,0.0,4.58496236801147,11.9989995956421,9.23420429229736,0.577419936656952,0.718582808971405,0.522026300430298,,5.84606504440308,1.512127161026,0.0,0.29785630106926,,394.648254394531,3.91228413581848,30.0,0.129558876156807,11.0,2.759202003479,1.89999997615814,0.0,6.08661556243896,0.0,,0.229960754513741,0.20412415266037,1.72839784622192,4.0,0.878363847732544,0.0,0.0,0.0,1.12993609905243,0.0,4.0,0.0,0.0,0.696923434734344,1.8757506608963,0.444444447755814,1.0,0.0,0.0,0.297430664300919,0.0,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,246.0,0.0,0.0,1.08200001716614,,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,11.0,0.0,0.0,0.0,0.772651016712189,0.0,0.0,0.0,0.0,0.0,,0.704655528068542,2.68959999084473,0.0359838716685772,14.2689142227173,6.26743412017822,12.5779161453247,0.0,0.0,8.0,0.118763282895088,12.5502986907959,52.9,0.492799282073975,0.0,0.0,11.0,12.6610174179077,0.594861328601837,,0.0,11.6610174179077,479.172729492188,0.0,0.0,0.0,0.522692561149597,0.0,0.0,474.752380371094,0.100000001490116,245.003814697266,0.0,480.580535888672,0.0,0.43388843536377,409.759674072266,1.0,0.0,1.0,0.0,450.038970947266,0.0,34.7846145629883,0.0,384.436340332031,,0.0,0.0,0.142045959830284,0.0,1.0,-0.0646494701504707,0.0,0.0,0.0,0.0279550813138485,44.2829475402832,0.0,0.0,-0.0127619644626975,,0.142857149243355,0.0,4.0,21.3847141265869,-0.047811146825552,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,-1.63999998569489,0.0,0.0,0.0,146.0,0.0,44.0,8.0,1.0,156.099996566772,1.0,0.182246178388596,11.8870973587036,0.207735031843185,102.147727966309,0.196890845894814,,-93.1584396362305,0.0,0.0,0.0,7.0,-18.6170864105225,0.0,0.0,0.0,48.5958,2.04816937446594,0.0,0.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,11.0,3.0,68.1613006591797,0.0,1.25466728210449,0.0,0.0,0.113470673561096,,,14.0625,0.0,7.35,0.0,5.26446280991736,22.3889331817627,,19.0,0.348999738693237,4.88359355926514,0.0,,8.42557334899902,0.0,0.0,0.238825067877769,0.0,0.0,0.0,0.375,-0.330834537744522,14.2798109054565,0.0,0.473351210355759,0.0,-0.0413993895053864,0.0,,14.0625,0.0833333358168602,1.0488,61.2220726013184,0.0,7.34999990463257,0.107038088142872,-84.8084106445312,0.0,1.0,0.0,5.26446294784546,-10.612606048584,0.0,0.0,3.0,0.0,9.0,0.346943765878677,70.8211364746094,0.0,0.0,0.231248423457146,0.0,6.0,3.0,195.124847412109,16.0,9.11466121673584,10.0021066665649,15.9949188232422,72.0,0.0,5.42597389221191,37.8910675048828,0.0,0.139877811074257,270.298400878906,3.92863917350769,985.039978027344,-0.275052219629288,385.388305664062,,10.9351634979248,2.10518312454224,533.862548828125,4.97613048553467,1.30994391441345,21.5978851318359,0.0,5.0,11.8900003433228,11.9662551879883,0.852125883102417,0.871346116065979,0.573435842990875,,7.63022899627686,1.39373087882996,1.0,0.436431765556335,,435.485992431641,6.52986717224121,35.0,0.211846768856049,16.0,4.50526475906372,2.33999991416931,0.0,11.4048042297363,0.0,,0.16689071059227,1.01474142074585,3.4747622013092,4.0,0.860122203826904,0.0,0.0,0.0,2.44781398773193,0.481411129236221,4.0,0.784136950969696,0.117851130664349,1.56547617912292,2.71033310890198,0.454545468091965,0.0,0.0,0.0,0.949337959289551,3.01495409011841,,0.0,,3.0,0.0,53.1599998474121,0.0,0.0,3.0,0.0,511.0,0.0,0.0,1.24899995326996,,0.833333313465118,0.0,0.0,0.0,0.0,0.0,4.0,0.0277777779847383,0.0,,16.0,0.0335307456552982,0.0,6.0,0.761174917221069,0.0,0.0,0.0,0.0,0.0,,1.05442428588867,0.0883872881531715,0.0426576733589172,17.8544330596924,0.0892242938280106,17.3568210601807,0.0,0.0,6.0,0.0878630131483078,21.8826694488525,53.16,1.65835106372833,0.0,0.0,16.0,20.8272018432617,2.33684420585632,,,19.3254795074463,874.340515136719,6.0,,0.0,2.66977548599243,,0.0,946.996643066406,0.540890634059906,264.469451904297,0.0,1167.48107910156,0.0,0.198432177305222,701.366455078125,1.0,0.0,0.0,1.0,1087.93786621094,0.0170103460550308,42.5586929321289,0.0,894.109619140625,,0.0,0.0,0.240192621946335,0.0,0.0,-0.121795050799847,0.0,0.0,0.0,0.00243305042386055,72.2875137329102,4.0,0.0,0.006625821813941,,0.0,2.0,1.0,34.8218803405762,-0.000146942562423646,0.0,0.0,0.0,2.18224716186523,6.0,6.0,0.0,2.0,0.0,-0.297300010919571,0.0,0.0,0.0,258.0,0.0,72.0,10.0,3.0,202.151995658875,1.0,0.599646627902985,8.98528575897217,0.650233328342438,120.918838500977,0.666209399700165,,-167.503890991211,0.0,0.0,0.0,1.0,-20.9608058929443,0.0,4.0,0.0,64.9436,1.62033987045288,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,,5.0,0.0,44.5749015808105,,0.16821326315403,0.0,0.0,0.30673149228096,,,7.11111111111111,0.0,3.2396694214876,,2.0,14.0052766799927,,9.0,0.251878052949905,6.08364343643188,0.0,,3.04182171821594,0.0,0.0,0.267757564783096,0.0,0.0,0.0,0.111111111111111,-0.152196243405342,6.98044300079346,,0.609067320823669,0.0,-0.0171237401664257,0.0,,7.11111116409302,0.102062076330185,1.7526,28.9088459014893,0.0,3.23966932296753,0.0589255653321743,-16.4320945739746,0.0,0.0,0.0,2.0,-1.84879016876221,0.0,,0.0,0.0,7.0,0.177477791905403,6.68570184707642,,,0.098161906003952,0.0,1.0,,79.0576477050781,9.0,8.59088039398193,5.83396482467651,14.0030784606934,40.0,,3.02871751785278,22.5147228240967,0.0,0.0203470997512341,44.9372024536133,2.22997641563416,328.010009765625,-0.280728697776794,240.602081298828,,3.92742609977722,1.27259135246277,136.760772705078,5.90784358978271,0.72613650560379,11.9526319503784,,4.16992521286011,11.8500003814697,6.69023466110229,0.414273083209991,0.835449159145355,0.582740604877472,,4.30453062057495,1.36928570270538,0.0,0.128069564700127,,321.896850585938,3.6421070098877,20.0,0.0573775321245193,9.0,2.59263896942139,2.23000001907349,,4.67110824584961,0.0,,0.11196544021368,0.5,1.80083346366882,1.0,0.979652881622314,0.0,,0.0,1.25044357776642,0.5,1.0,0.0,0.16666667163372,0.451184451580048,2.68246150016785,0.400000005960464,0.0,0.0,0.0,0.235702261328697,1.0,,0.0,,0.0,0.0,3.24000000953674,0.0,,0.0,0.0,88.0,0.0,0.0,1.56099998950958,,0.666666686534882,,,0.0,0.0,,1.0,0.0320750139653683,0.0,,9.0,0.0143443830311298,0.0,6.0,0.732242405414581,0.0,0.0,,0.0,0.0,,0.416214346885681,1.37921535968781,0.0363763459026814,9.35998821258545,1.45146632194519,9.49855613708496,,0.0,1.0,0.024097790941596,11.3323707580566,3.24,1.04044008255005,0.0,,9.0,9.33237075805664,1.05473780632019,,,5.16618537902832,452.774993896484,6.0,,0.0,1.04044008255005,,,480.069946289062,0.298142403364182,152.621612548828,,570.351928710938,0.0,0.493833303451538,186.769805908203,1.0,0.0,,0.0,441.315216064453,0.0745356008410454,17.579195022583,0.0,213.384414672852,,0.0,0.0,0.0815154314041138,0.0,,-0.055240448564291,,0.0,0.0,0.010354689322412,19.8101291656494,6.0,,0.00376169686205685,,0.0,1.0,0.0,11.1473169326782,0.000354172429069877,0.0,,,0.0,6.0,3.0,0.0,0.0,0.0,1.17439997196198,0.0,,,69.0,0.0,40.0,4.0,2.0,110.094997406006,,0.493336379528046,3.30162215232849,0.395739376544952,87.98046875,0.328890919685364,,-50.0090293884277,0.0,,,0.0,-5.62656211853027,,5.0,,40.769,2.14112162590027,,
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0,7.0,0.0,60.3039016723633,0.0,0.386420637369156,0.0,0.0,0.347442150115967,0.0,0.0,11.1111111111111,0.0,4.3491124260355,0.0,1.86121256391527,19.82448387146,0.0,26.0,0.212011486291885,3.68599390983582,0.0,0.0,11.7452392578125,0.0,0.0,0.254676550626755,0.0,0.0,0.0,0.0555555555555556,-0.335816949605942,10.5745487213135,0.0,0.417128831148148,0.117851130664349,-0.0621789209544659,0.0,0.0,11.1111106872559,0.264777004718781,2.5478,51.4890022277832,0.0,4.34911251068115,0.499433964490891,-67.8934936523438,0.0,1.0,0.0,1.86121261119843,-12.5709686279297,2.0,0.0,1.0,0.0,11.0,0.361199080944061,97.8758544921875,0.0,0.0,0.266964972019196,0.0,1.0,0.0,150.685104370117,16.0,9.33120918273926,9.03877067565918,15.9989681243896,88.0,0.0,5.35555458068848,32.329517364502,0.0,0.217677116394043,198.693664550781,3.95884323120117,660.039978027344,-0.344024062156677,335.125579833984,0.0,7.76385831832886,2.98050475120544,441.897186279297,4.2405104637146,2.22775840759277,17.266918182373,0.0,5.0,11.996711730957,11.1209554672241,1.54572355747223,0.677079498767853,0.519069492816925,0.0,7.79202508926392,1.29739737510681,0.0,0.91522341966629,0.0,351.761901855469,7.00480175018311,28.0,0.555288434028625,18.0,6.20495128631592,2.33999991416931,0.0,6.51408386230469,0.0,0.0,0.202409699559212,1.03025674819946,5.53831052780151,2.0,0.782322883605957,0.0,0.0,0.0,4.54519033432007,0.0,4.0,0.0,0.247193872928619,3.19207620620728,0.964192509651184,0.428571432828903,0.0,0.0,0.0,2.23402881622314,1.78549027442932,0.0,0.0,0.0,0.0,0.0,48.6699981689453,0.0,0.0,0.0,0.0,387.0,0.908560276031494,0.0,0.837999999523163,0.0,0.75,0.0,3.0,0.0510310381650925,0.0,0.0,1.0,0.0985360145568848,0.0,0.0,18.0,0.138155624270439,0.0,15.0,0.745323479175568,0.0,0.0,0.0,0.0,0.0,0.0,0.982784867286682,0.0680166408419609,0.0384018421173096,19.0978755950928,1.02484738826752,20.3246440887451,0.0,0.0,1.0,0.0365425199270248,29.7632961273193,52.58,2.62204074859619,0.0,0.0,18.0,30.5377655029297,4.64096927642822,0.0,0.0,27.4274806976318,933.873901367188,6.0,0.0,0.0,6.89129686355591,0.0,0.0,1125.89111328125,0.416142821311951,220.613372802734,0.0,1645.30615234375,0.0,0.260506629943848,592.893188476562,1.0,0.0,0.0,1.0,1579.75500488281,0.0625,45.2249069213867,0.0,1239.99609375,0.0,0.0,0.0,0.55374538898468,0.0,0.0,-0.298381477594376,0.0,0.0,0.0,-0.050967238843441,47.692699432373,4.0,0.0,0.19925431907177,0.0,0.0,5.0,3.0,27.8699340820312,-0.149390771985054,0.766309440135956,0.0,0.0,7.27411651611328,6.0,2.0,0.0,2.0,0.0,-0.260800004005432,0.0,0.0,0.0,192.0,0.0,88.0,6.0,1.0,208.127994537354,1.0,0.932045221328735,4.77779293060303,1.40094065666199,114.512191772461,1.71089196205139,0.0,-150.995986938477,0.0,0.0,0.0,4.0,-27.9579906463623,0.0,1.0,0.0,58.808,3.67404389381409,0.0,0.0
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,5.0,2.0,31.9939994812012,0.0,0.767327725887299,3.0,0.0,0.299702912569046,0.0,,9.0,0.0,4.83950617283951,1.0,3.55555555555556,9.27044868469238,,9.0,0.177317172288895,1.0,0.0,,0.816496610641479,0.0,0.0,0.385706603527069,0.0,0.0,0.0,0.5,-0.384249776601791,5.87806606292725,0.0,0.391615480184555,0.0,-0.0729054287075996,0.0,,9.0,0.0,0.6486,49.9449310302734,0.0,4.83950614929199,0.0,-49.7562866210938,0.0,1.0,0.0,3.55555558204651,-9.44048309326172,0.0,0.0,1.0,0.0,6.0,0.52701461315155,105.084823608398,0.0,0.0,0.254269123077393,0.0,4.0,0.0,79.5445022583008,9.0,7.47450828552246,4.74145269393921,15.9982604980469,34.0,0.0,2.21251201629639,16.61155128479,0.0,0.292026907205582,79.2440567016602,1.27604103088379,153.050003051758,-0.355038344860077,221.05126953125,,8.25092124938965,0.645085036754608,220.216339111328,3.31612133979797,0.280756294727325,22.9290103912354,0.0,4.16992521286011,11.9964609146118,7.27602100372314,0.0847126021981239,0.36834591627121,0.602548837661743,,4.21874380111694,1.52117896080017,0.0,0.0,0.0,254.761581420898,3.20102000236511,16.0,0.0,8.0,2.12665247917175,1.35000002384186,0.0,3.34906458854675,0.0,,0.23456983268261,0.5,1.37965285778046,5.0,0.707973122596741,0.0,0.0,0.0,0.537457466125488,0.0,5.0,0.0,0.16666667163372,0.0,1.41421353816986,0.400000005960464,1.0,0.0,0.0,0.0,0.25,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,96.0,0.0,0.0,0.465999990701675,,0.666666686534882,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.614293396472931,0.0,0.0,0.0,1.0,0.0,0.0,0.611973166465759,1.08597242832184,0.0637188777327538,11.6289024353027,1.94012594223022,9.74410152435303,1.0,0.0,4.0,0.13054084777832,11.5189418792725,76.75,1.08925569057465,0.0,0.0,8.0,11.4082860946655,1.20710682868958,,0.0,9.32448959350586,299.018615722656,0.0,0.0,0.0,0.804737865924835,0.0,0.0,298.062164306641,0.120710678398609,82.2561264038086,0.0,318.690551757812,0.0,0.335732817649841,358.487243652344,1.0,0.0,1.0,1.0,274.158325195312,0.0158113874495029,49.1637649536133,1.0,172.440216064453,,0.0,0.0,0.163310885429382,0.333333343267441,1.0,-0.115903973579407,0.0,0.5,0.0,0.100237868726254,20.2268371582031,1.0,0.0,-0.10156112164259,,0.25,0.0,0.0,9.82156944274902,0.0342602729797363,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,1.0,1.04209995269775,0.0,0.0,0.0,63.0,0.0,34.0,4.0,0.0,122.062997817993,1.0,0.19438648223877,9.43699359893799,0.141088843345642,138.795135498047,0.0691462531685829,,-138.270904541016,0.0,0.0,0.0,1.0,-26.2347564697266,0.0,0.0,0.0,33.0535,1.76167345046997,0.0,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,6.0,0.0,34.9309005737305,0.0,0.568992376327515,2.0,0.0,0.125886961817741,,,10.0,0.0,5.76,1.0,3.70247933884298,15.4240703582764,,11.0,0.358367264270782,0.25,0.0,,1.0,0.0,0.0,0.2624651491642,0.0,0.0,0.0,0.555555555555556,-0.220415741205215,9.03783702850342,0.0,0.343002915382385,0.0,-0.0419789515435696,0.0,,10.0,0.0,1.1462,33.6508865356445,0.0,5.76000022888184,0.0,-28.259693145752,0.0,0.0,0.0,3.70247936248779,-5.38215780258179,0.0,0.0,4.0,0.0,6.0,0.449353188276291,40.853630065918,0.0,0.0,0.362631142139435,0.0,5.0,0.0,94.5599822998047,10.0,7.13556909561157,6.03338575363159,16.0169315338135,38.0,0.0,3.03354573249817,20.0739307403564,0.0,0.11409542709589,79.4105758666992,1.49633288383484,271.049987792969,-0.30162039399147,264.085754394531,,4.03281164169312,0.876657068729401,221.77668762207,3.20642113685608,0.418154150247574,11.2627773284912,0.0,4.32192802429199,11.9989995956421,7.98312759399414,0.131939724087715,0.917276680469513,0.628787338733673,,4.75674867630005,1.42114341259003,0.0,0.0574286580085754,,317.211822509766,3.34253525733948,20.0,0.0,9.0,2.59750962257385,1.46000003814697,0.0,7.33109903335571,0.0,,0.431778222322464,0.402368932962418,1.78445708751678,5.0,0.885904550552368,0.0,0.0,0.0,0.471404522657394,0.16666667163372,5.0,0.0,0.117851130664349,0.235702261328697,1.78885436058044,0.5,1.0,0.0,0.0,0.0,0.666666686534882,,0.0,,0.0,0.0,58.9700012207031,0.0,0.0,0.0,0.0,130.0,0.0,0.0,0.732999980449677,,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.737534821033478,0.0,0.0,0.0,0.0,0.0,,0.619374752044678,1.03815722465515,0.0314545221626759,13.0433835983276,2.93302989006042,11.2421007156372,0.0,0.0,5.0,0.0629566982388496,13.2655143737793,58.97,1.11785113811493,0.0,0.0,9.0,14.0997619628906,1.55473780632019,,,12.2096767425537,304.970703125,0.0,0.0,0.0,1.04044008255005,,0.0,304.520385742188,0.107978478074074,170.106048583984,0.0,329.330139160156,0.0,0.359111726284027,300.699951171875,1.0,0.0,0.0,1.0,312.490753173828,0.0117851132526994,26.2939891815186,0.0,220.754776000977,,0.0,0.0,0.334340661764145,0.0,1.0,-0.266960173845291,0.0,0.0,0.0,0.214348167181015,26.9433975219727,0.0,0.0,-0.165701419115067,,0.25,0.0,0.0,13.1596364974976,0.0661273673176765,0.70710676908493,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,1.01890003681183,0.0,0.0,0.0,81.0,0.0,38.0,5.0,2.0,136.065997123718,2.0,0.226684510707855,2.26018786430359,0.220512956380844,93.9797058105469,0.12795202434063,,-78.9232635498047,0.0,0.0,0.0,2.0,-15.0312118530273,0.0,0.0,0.0,35.197,1.13774597644806,0.0,0.0
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,11.0,1.0,33.0503005981445,0.0,,3.0,0.0,,0.0,0.0,14.409972299169,0.0,6.43786982248521,1.0,3.99583766909469,18.364070892334,0.0,21.0,,1.31037068367004,0.0,0.0,5.67444372177124,0.0,0.0,,0.0,0.0,0.0,0.210526315789474,,,0.0,,0.235702261328697,,0.0,0.0,14.4099721908569,0.287457466125488,3.6422,,0.0,6.43787002563477,0.474854648113251,,0.0,0.0,0.0,3.99583768844604,,2.0,0.0,4.0,0.0,16.0,,,0.0,0.0,0.277918189764023,0.0,4.0,1.0,,18.0,10.3927278518677,10.5231809616089,31.9720726013184,90.0,0.0,5.91026878356934,33.9739303588867,0.0,,,4.46181535720825,535.080017089844,-0.332738220691681,,0.0,,2.65048861503601,,3.43521189689636,1.80287110805511,,0.0,5.16992521286011,11.8900003433228,13.1209554672241,1.06484937667847,,,0.0,8.55855083465576,,0.0,0.626069307327271,0.0,,7.98758363723755,28.0,0.344009906053543,19.0,5.85727643966675,1.67999994754791,0.0,,0.0,0.0,,1.44570577144623,4.45938396453857,5.0,,0.0,0.0,0.0,3.16453075408936,0.5,5.0,1.65096366405487,0.25,2.37397837638855,0.793700516223907,0.454545468091965,0.458566069602966,0.0,0.0,1.44624304771423,2.31254196166992,0.0,0.0,0.0,1.0,0.0,,0.0,1.0,1.0,0.0,685.0,0.0,0.0,3.02099990844727,0.0,0.833333313465118,0.0,0.0,0.113077633082867,0.0,0.0,3.0,0.111281804740429,0.0,0.0,19.0,0.113859154284,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0135256899520755,,27.89111328125,,25.3016014099121,0.0,0.0,4.0,,36.4083938598633,124.48,2.61357235908508,0.0,0.0,19.0,29.4052143096924,3.18411183357239,0.0,0.0,28.7197265625,1056.15759277344,10.0,0.0,0.0,3.75722193717957,0.0,1.0,1204.80419921875,0.573985159397125,,1.0,1611.65637207031,0.0,,,1.0,0.0,0.0,1.0,1254.4375,0.0239986199885607,,0.0,1196.91369628906,0.0,0.0,0.0,0.411807656288147,0.0,0.0,-0.187900200486183,1.0,0.0,0.0,-0.101531505584717,,1.0,0.0,0.211335301399231,0.0,0.5,4.0,4.0,,-0.14911450445652,0.666666686534882,0.0,0.0,3.08133912086487,10.0,5.0,0.0,0.0,0.0,-0.116300001740456,0.0,0.0,0.0,313.0,1.0,90.0,10.0,2.0,256.201996803284,2.0,0.755916893482208,,0.893760621547699,,0.871450424194336,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,71.0437,,0.0,0.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,1.0,14.0,3.0,107.690498352051,0.0,1.94662773609161,3.0,0.0,0.232710987329483,0.0,0.0,22.68,1.0,9.87128177393186,1.0,5.3890306122449,25.2497253417969,0.0,47.0,0.24040587246418,7.50630474090576,0.0,0.0,17.8811626434326,0.0,0.0,0.484017461538315,0.0,0.0,0.0,0.166666666666667,-1.28535509109497,17.1638317108154,0.0,0.421881139278412,0.0,-0.104479141533375,1.0,0.0,22.6800003051758,0.202978551387787,1.8128,204.461212158203,0.0,9.87128162384033,0.422605067491531,-542.966491699219,1.0,3.0,0.0,5.38903045654297,-44.1346321105957,1.0,0.0,1.0,0.0,13.0,0.445442676544189,245.163833618164,0.0,0.0,0.312695205211639,0.0,5.0,0.0,217.964080810547,28.0,10.5890645980835,15.6805086135864,34.9688529968262,146.0,0.0,8.94531059265137,55.2942733764648,0.0,0.377208471298218,578.824584960938,6.93182516098022,1548.07995605469,-0.35898420214653,335.359008789062,0.0,17.002067565918,4.77017259597778,890.578125,4.46844434738159,3.36330151557922,26.1593399047852,0.0,5.80735492706299,11.9966526031494,20.4219207763672,2.37065768241882,0.853264927864075,0.594111561775208,0.0,13.2737646102905,1.46143531799316,2.0,1.20155489444733,0.0,404.778717041016,12.4878435134888,46.0,0.686477243900299,30.0,9.9665355682373,2.77999997138977,0.0,11.2229919433594,0.0,0.0,0.11162219196558,2.27563285827637,8.4501428604126,6.0,0.622791528701782,0.0,0.0,0.0,6.88363075256348,0.0,7.0,0.0,0.625762522220612,4.27321147918701,0.915256500244141,0.5,0.0,0.0,0.0,2.85468578338623,2.30004644393921,0.0,0.0,0.0,2.0,0.0,116.419998168945,0.0,0.0,3.0,1.0,2061.0,0.0,0.0,2.51600003242493,0.0,1.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0709505453705788,0.0,0.0,30.0,0.132178902626038,0.0,12.0,0.515982508659363,0.0,0.0,0.0,0.0,0.0,0.0,1.37024140357971,1.92127323150635,0.0402486957609653,40.719554901123,0.547617316246033,34.6087532043457,0.0,0.0,5.0,0.113414518535137,52.4932632446289,119.25,4.99356889724731,0.0,0.0,30.0,59.1099891662598,7.97306680679321,0.0,0.0,62.662036895752,1849.86596679688,12.0,0.0,0.0,12.3901224136353,0.0,0.0,2181.7900390625,0.962798416614532,20.7754592895508,0.0,3080.41528320312,0.0,0.135113060474396,1725.98498535156,1.0,0.0,3.0,3.0,3280.7109375,0.151590794324875,94.0647811889648,0.0,2949.25024414062,0.0,0.0,0.0,0.726965606212616,0.0,0.0,-0.352679580450058,0.0,0.0,0.0,0.0549180395901203,178.874588012695,8.0,0.0,-0.0242920722812414,0.0,1.87071561813354,6.0,4.0,74.4492492675781,-0.11285687237978,0.957248628139496,0.0,0.0,16.7636432647705,12.0,8.0,0.0,4.0,0.0,1.38610005378723,0.0,0.0,0.0,634.0,0.0,146.0,13.0,1.0,385.673990249634,2.0,1.79032766819,2.96670508384705,2.40507578849792,314.583526611328,3.11953163146973,0.0,-835.406921386719,0.0,0.0,0.0,2.0,-67.9054412841797,0.0,6.0,0.0,100.4916,3.99421238899231,0.0,0.0
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,,6.0,2.0,32.3053016662598,0.0,0.926511824131012,3.0,0.0,0.222683668136597,,,9.0,0.0,4.83950617283951,1.0,4.5,12.55006980896,,8.0,0.212940886616707,0.5,0.0,,2.0,0.0,0.0,0.339697539806366,0.0,0.0,0.0,0.5,-0.365222424268723,5.78846263885498,,0.443004578351974,0.0,-0.0859099105000496,0.0,,9.0,0.0,-1.0472,42.0984230041504,0.0,4.83950614929199,0.0,-45.2616996765137,0.0,0.0,0.0,4.5,-10.6467418670654,0.0,,2.0,0.0,3.0,0.501562595367432,102.249702453613,0.0,0.0,0.173623979091644,0.0,4.0,0.0,81.8307113647461,9.0,7.00639247894287,5.18866634368896,16.0169315338135,34.0,,2.53693866729736,18.3139305114746,0.0,0.290452659130096,87.9794769287109,1.75827062129974,252.050003051758,-0.393272459506989,232.450042724609,,6.28993606567383,0.825106739997864,249.91633605957,3.11078596115112,0.396067321300507,17.8673248291016,0.0,4.16992521286011,11.9989995956421,7.27602100372314,0.122032262384892,0.597753524780273,0.59192943572998,,4.20190715789795,1.53649663925171,1.0,0.0105409258976579,,249.785995483398,3.26254224777222,19.0,0.0,8.0,2.19858479499817,1.35000002384186,0.0,3.5729546546936,0.0,,0.195593938231468,0.577350258827209,1.02022004127502,5.0,0.709547340869904,0.0,0.0,0.0,0.569035589694977,0.0,5.0,0.0,0.0,0.117851130664349,0.70710676908493,0.5,1.0,0.0,0.0,0.0,0.333333343267441,,0.0,,2.0,0.0,73.129997253418,0.0,0.0,2.0,2.0,100.0,0.0,0.0,-1.65600001811981,,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.660302460193634,0.0,0.0,0.0,0.0,0.0,,0.709917604923248,0.920256495475769,0.0507542937994003,12.0433835983276,3.80770587921143,9.91000843048096,0.0,0.0,4.0,0.160061806440353,11.0482978820801,73.13,0.910683631896973,0.0,0.0,8.0,10.6565818786621,0.902368903160095,,,7.93730115890503,274.317718505859,0.0,,0.0,0.922589004039764,,0.0,274.027954101562,0.270520806312561,112.864372253418,0.0,291.339630126953,0.0,0.365571349859238,378.487670898438,1.0,0.0,2.0,0.0,225.49836730957,0.0,48.1106796264648,0.0,153.703948974609,,0.0,0.0,0.253093600273132,0.0,1.0,-0.0632299184799194,0.0,0.0,0.0,-0.078432209789753,19.1657161712646,0.0,0.0,0.0158358979970217,,0.669432938098907,0.0,1.0,9.11017990112305,0.00314717483706772,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.959299981594086,0.0,0.0,0.0,72.0,0.0,34.0,5.0,1.0,124.054997444153,1.0,0.254854738712311,9.8384485244751,0.236957997083664,119.585662841797,0.138024941086769,,-128.571334838867,0.0,0.0,0.0,2.0,-30.2433567047119,,0.0,0.0,31.5176,1.28899610042572,0.0,0.0
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0,7.0,2.0,64.7283020019531,0.0,0.15127058327198,0.0,0.0,0.238401621580124,0.0,0.0,11.1111111111111,0.0,4.03292181069959,0.0,1.76454293628809,17.3052768707275,0.0,27.0,0.312108337879181,1.31037068367004,0.0,0.0,6.98857831954956,0.0,0.0,0.287875652313232,0.0,0.0,0.0,0.0,-0.380762189626694,12.4804430007935,0.0,0.448520958423615,0.0785674229264259,-0.0468650870025158,0.0,0.0,11.1111106872559,0.381648242473602,1.2375,63.2444801330566,0.0,4.03292179107666,0.715386986732483,-83.6510696411133,0.0,1.0,0.0,1.76454293727875,-10.2959661483765,2.0,0.0,1.0,0.0,14.0,0.127458423376083,81.8777618408203,0.0,0.0,0.164086848497391,0.0,0.0,1.0,156.449264526367,16.0,10.1326465606689,9.07369136810303,14.0147838592529,90.0,0.0,5.02280521392822,32.1947212219238,0.0,0.174685597419739,206.929504394531,3.87142848968506,601.049987792969,-0.302408397197723,333.783355712891,0.0,11.861439704895,2.75342798233032,441.482574462891,5.75795888900757,1.88050019741058,25.3062934875488,0.0,5.0,11.9884147644043,11.2840929031372,1.29223620891571,0.771183669567108,0.567053616046906,0.0,7.66470384597778,1.14303302764893,0.0,0.734294235706329,0.0,386.837219238281,7.31932067871094,27.0,0.419887095689774,18.0,6.49783277511597,2.11999988555908,0.0,9.35381507873535,0.0,0.0,0.143205851316452,1.29174244403839,5.37681531906128,3.0,0.825314402580261,0.0,0.0,0.0,4.59739637374878,0.142857149243355,4.0,0.908560276031494,0.393802672624588,3.23006272315979,1.44903707504272,0.428571432828903,0.877205312252045,0.0,2.0,2.27184391021729,3.57098054885864,0.0,0.0,0.0,2.0,0.0,64.9000015258789,0.0,0.0,2.0,0.0,390.0,0.0,0.0,1.47300004959106,0.0,0.75,0.0,0.0,0.0279508493840694,0.0,0.0,5.0,0.107306219637394,0.0,0.0,18.0,0.158119574189186,0.0,15.0,0.712124347686768,0.0,0.0,0.0,0.0,0.0,0.0,0.941899836063385,0.102656163275242,0.0539907924830914,17.7999401092529,6.00970888137817,19.6618518829346,1.0,0.0,0.0,0.0121206091716886,29.9080028533936,70.35,3.26379370689392,0.0,0.0,18.0,29.8803844451904,5.12007713317871,0.0,0.0,22.0494575500488,1084.53771972656,10.0,0.0,0.0,7.59804582595825,0.0,2.0,1310.79309082031,0.544305682182312,198.851715087891,0.0,1947.7099609375,0.0,0.210286468267441,619.951538085938,1.0,0.0,0.0,1.0,1839.71667480469,0.104772321879864,47.2726631164551,0.0,1317.435546875,0.0,0.0,0.0,0.300049245357513,0.766309440135956,1.0,-0.193178653717041,0.0,0.5,0.0,-0.0100867655128241,46.3864364624023,7.0,0.0,0.0310797151178122,0.0,0.0,3.0,0.0,29.695987701416,0.032345786690712,0.0,0.0,0.0,6.63197565078735,11.0,0.0,0.0,0.0,0.0,-0.32039999961853,0.0,0.0,0.0,197.0,0.0,90.0,6.0,2.0,202.155996322632,0.0,1.09627652168274,6.32351016998291,1.42181015014648,134.931640625,1.67777323722839,0.0,-178.468948364258,0.0,0.0,0.0,0.0,-21.9663677215576,0.0,3.0,0.0,60.9574,2.97535800933838,0.0,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,4.0,2.0,43.7966995239258,0.0,1.19923341274261,3.0,0.0,0.357098281383514,0.0,0.0,9.0,0.0,3.92,0.0,2.0,13.5120697021484,0.0,12.0,0.0418655835092068,3.0,0.0,0.0,0.0,0.0,0.0,0.480742543935776,0.0,4.0,0.0,0.5,-0.516712665557861,4.72608804702759,0.0,0.549701929092407,0.0,-0.107477635145187,2.0,0.0,9.0,0.0,0.7472,73.6143493652344,0.0,3.92000007629395,0.0,-79.1223220825195,0.0,0.0,0.0,2.0,-16.4576587677002,0.0,0.0,4.0,1.0,0.0,0.52456659078598,98.9245147705078,0.0,0.0,0.0948595255613327,0.0,4.0,0.0,79.5120010375977,9.0,11.2255029678345,8.15077590942383,78.91943359375,36.0,0.0,4.82412958145142,23.1719303131104,0.0,0.252801090478897,85.4612503051758,3.20495796203613,252.039993286133,-0.395963549613953,203.192520141602,0.0,6.42537784576416,3.6167619228363,218.395782470703,5.10343742370605,1.89259576797485,16.4200210571289,0.0,4.16992521286011,11.9988565444946,7.3284273147583,0.0,0.924266219139099,0.534198999404907,0.0,4.24264049530029,1.60846745967865,0.0,0.0,0.0,292.389099121094,2.91421365737915,19.0,0.0,8.0,3.0,1.57000005245209,0.0,1.83917653560638,0.0,2.0,0.195151627063751,0.70710676908493,1.5,2.0,0.747198879718781,0.0,0.0,0.125,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,40.4599990844727,0.0,0.0,2.0,2.0,88.0,0.0,0.0,1.20200002193451,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.519257485866547,0.0,0.0,0.0,0.0,0.0,0.0,0.55810934305191,0.284728974103928,0.041961282491684,97.0651168823242,5.13741302490234,19.9695358276367,0.0,0.0,4.0,0.253747582435608,21.9695358276367,40.46,2.12132024765015,0.0,0.0,8.0,47.9086036682129,2.62132024765015,0.0,0.0,81.4804611206055,602.619079589844,0.0,0.0,1.0,0.0,0.0,0.0,622.653137207031,0.70710676908493,15.0714139938354,0.0,749.134826660156,0.125,0.367468804121017,420.592498779297,1.0,0.0,2.0,0.0,653.450317382812,0.0,58.4774856567383,0.0,225.708770751953,0.0,0.0,0.0,0.238225370645523,0.0,0.0,-0.0544596798717976,0.0,0.0,0.0,0.0673163533210754,15.7818927764893,0.0,0.0,-0.313291847705841,0.0,0.25,0.0,0.0,7.33345937728882,0.181322500109673,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.533599972724915,0.0,0.0,0.0,48.0,0.0,36.0,3.0,0.0,251.860996246338,0.0,2.5574369430542,11.5848588943481,3.27932834625244,188.121109008789,0.0,0.0,-202.196701049805,0.0,0.0,0.0,4.0,-42.0574645996094,0.0,0.0,0.0,44.1926,1.68767786026001,0.0,0.0
-InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.0,11.0,2.0,37.5553016662598,0.0,1.29408717155457,2.0,0.0,0.279096662998199,0.0,0.0,19.7530864197531,0.0,9.27392257121987,0.0,4.6464,26.7405185699463,0.0,39.0,0.236131876707077,10.7901973724365,0.142857149243355,0.0,16.6691360473633,0.0,0.0,0.427394717931747,0.0,0.0,0.0,0.259259259259259,-0.876731276512146,17.7936401367188,0.0,0.383644044399261,0.117851130664349,-0.0715872123837471,0.0,0.0,19.7530860900879,0.274971663951874,2.5807,181.324691772461,0.0,9.27392292022705,0.521347045898438,-371.958312988281,0.0,3.0,0.0,4.646399974823,-30.3712882995605,2.0,0.0,4.0,0.0,18.0,0.260335952043533,132.198608398438,0.0,0.0,0.209699988365173,0.0,7.0,0.0,242.931091308594,25.0,11.6569814682007,14.0170516967773,31.9720726013184,128.0,0.0,8.43447875976562,50.0034828186035,0.0,0.202961176633835,498.333923339844,6.27945184707642,1336.08996582031,-0.395408242940903,372.965972900391,0.0,19.7353401184082,4.64748382568359,765.079528808594,4.09605979919434,3.2766969203949,30.2991695404053,0.0,5.64385604858398,11.9989995956421,17.8111896514893,2.07356119155884,0.889707863330841,0.388585835695267,0.0,12.134560585022,1.03256583213806,0.0,1.25968253612518,0.0,519.150573730469,10.5183887481689,42.0,0.75514817237854,27.0,8.74588203430176,2.23000001907349,0.0,11.5334072113037,0.0,0.0,0.10226733237505,1.43883216381073,7.4295015335083,7.0,0.797038793563843,0.0,0.0,0.0,6.05354070663452,0.0,6.0,0.5,0.441638320684433,4.52721548080444,0.0,0.454545468091965,1.06365919113159,0.0,2.0,3.21356129646301,0.0,0.0,0.0,0.0,2.0,0.0,143.539993286133,0.0,1.0,2.0,2.0,1453.0,0.0,0.0,2.37199997901917,0.0,0.833333313465118,0.0,0.0,0.102062076330185,0.0,0.0,5.0,0.136952355504036,0.0,0.0,27.0,0.158318534493446,0.0,16.0,0.57260525226593,0.0,0.0,0.0,0.0,0.0,0.0,1.1746072769165,0.100488997995853,0.046517550945282,35.6655807495117,2.6514892578125,33.4401702880859,0.0,0.0,7.0,0.0727275162935257,48.4412994384766,143.54,3.68395328521729,0.0,0.0,27.0,52.4374351501465,5.71374607086182,0.0,0.0,48.5167007446289,1819.88635253906,10.0,0.0,0.0,8.25113487243652,0.0,2.0,2170.0224609375,0.720680296421051,94.5827713012695,0.0,3062.677734375,0.0,0.192262098193169,1336.1376953125,1.0,0.0,2.0,2.0,3129.35107421875,0.11977531015873,76.9274444580078,0.0,3038.03564453125,0.0,0.0,0.0,0.480923444032669,0.0,1.0,-0.236131325364113,0.0,0.0,0.0,-0.0289346762001514,170.54296875,7.0,0.0,0.124416038393974,0.0,0.801725924015045,2.0,1.0,78.6284408569336,-0.133937880396843,0.0,0.0,0.0,6.07259321212769,11.0,7.0,0.0,1.0,1.0,-0.31700000166893,0.0,0.0,0.0,454.0,1.0,128.0,10.0,0.0,344.266994476318,2.0,1.58810973167419,6.44455289840698,2.07750344276428,278.383209228516,2.29982614517212,0.0,-571.058227539062,0.0,0.0,0.0,5.0,-46.6282730102539,0.0,4.0,0.0,98.0576,4.96614551544189,0.0,0.0
-InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.0,8.0,3.0,21.0323009490967,0.0,,0.0,0.0,,0.0,0.0,10.5155555555556,0.0,4.24489795918367,0.0,2.34319526627219,11.6472415924072,0.0,16.0,,1.0,0.0,0.0,3.69772696495056,0.0,0.0,,0.0,0.0,0.0,0.133333333333333,,,0.0,,0.235702261328697,,0.0,0.0,10.5155553817749,0.321975260972977,1.1736,,0.0,4.24489784240723,0.435857951641083,,0.0,0.0,0.0,2.34319519996643,,2.0,0.0,2.0,0.0,8.0,,,0.0,0.0,0.277996480464935,0.0,2.0,2.0,,14.0,8.17551708221436,6.81225776672363,16.0169982910156,72.0,0.0,3.67486381530762,22.168758392334,0.0,,,2.52946448326111,259.079986572266,-0.33057489991188,,0.0,,1.60345101356506,,3.3565993309021,1.0183277130127,,0.0,4.80735492706299,11.9989995956421,10.1293916702271,0.504290342330933,,,0.0,6.66470384597778,,1.0,0.264328092336655,0.0,,6.25553274154663,20.0,0.114575482904911,15.0,4.85859775543213,1.24000000953674,0.0,,0.0,0.0,,1.12200844287872,3.76564860343933,4.0,,0.0,0.0,0.0,2.46063017845154,0.0,4.0,1.0,0.25,1.74958980083466,0.0,0.5,0.365148365497589,0.0,0.0,0.952015101909637,0.0,0.0,0.0,0.0,2.0,0.0,,0.0,1.0,2.0,0.0,310.0,0.333333343267441,0.0,1.59899997711182,0.0,1.0,0.0,1.0,0.0634834766387939,0.0,0.0,4.0,0.0643191561102867,0.0,0.0,15.0,0.060931321233511,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.171976089477539,,18.5378284454346,,18.4600296020508,1.0,0.0,2.0,,27.0056133270264,124.63,2.28916168212891,0.0,0.0,15.0,21.0640640258789,2.90863704681396,0.0,0.0,17.7090358734131,575.035888671875,5.0,0.0,0.0,3.23302745819092,0.0,0.0,667.781494140625,0.267970412969589,,1.0,914.364440917969,0.0,,,1.0,0.0,0.0,1.0,651.739013671875,0.0226729940623045,,0.0,553.567321777344,0.0,0.0,0.0,0.493952929973602,0.816496610641479,0.0,-0.286350935697556,0.0,0.142857149243355,0.0,-0.0646698474884033,,0.0,0.0,0.292658805847168,0.0,0.5,2.0,3.0,,-0.247293889522552,0.942809045314789,0.0,0.0,2.52506470680237,5.0,2.0,0.0,0.0,0.0,-0.414700001478195,0.0,0.0,0.0,181.0,1.0,72.0,7.0,0.0,192.089996337891,2.0,0.443629264831543,,0.506465673446655,,0.414641737937927,0.0,,0.0,0.0,0.0,0.0,,0.0,2.0,0.0,43.2324,,0.0,0.0
-InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,0.0,9.0,1.0,32.2709999084473,0.0,1.08292472362518,0.0,0.0,0.302158802747726,0.0,0.0,12.4567474048443,0.0,5.55765595463138,2.0,3.25,15.2176561355591,0.0,18.0,0.205011203885078,3.19322633743286,0.16666667163372,0.0,5.47991371154785,0.0,0.0,,0.0,0.0,0.0,0.176470588235294,,11.8794393539429,0.0,0.37735390663147,0.235702261328697,,0.0,0.0,12.4567470550537,0.352559179067612,0.648,,0.0,5.55765581130981,0.385379761457443,,0.0,1.0,0.0,3.25,,2.0,0.0,3.0,0.0,14.0,0.376787781715393,,0.0,0.0,0.278241068124771,0.0,3.0,0.0,,16.0,8.27485656738281,8.10707759857178,16.0170001983643,80.0,0.0,4.45783710479736,27.0223445892334,0.0,,,2.9825439453125,385.079986572266,-0.334582448005676,,0.0,,1.91279399394989,,3.3496081829071,1.17203521728516,,0.0,5.0,11.9989995956421,11.5436058044434,0.501133918762207,,0.582756280899048,0.0,7.66470384597778,1.33689796924591,0.0,0.250138759613037,0.0,,6.92879199981689,24.0,0.120307706296444,17.0,5.50942230224609,1.46000003814697,0.0,7.20703744888306,0.0,0.0,,1.10649311542511,4.08218955993652,6.0,,0.0,0.0,0.0,2.47233748435974,0.0,5.0,0.333333343267441,0.284517794847488,1.69861924648285,0.0,0.444444447755814,1.33748066425323,0.0,0.0,0.947890520095825,0.0,0.0,0.0,0.0,1.0,0.0,107.150001525879,0.0,1.0,1.0,1.0,491.0,0.0,0.0,1.52999997138977,0.0,0.800000011920929,0.0,0.0,0.0840206891298294,0.0,0.0,4.0,0.0795777291059494,0.0,0.0,17.0,0.0529007539153099,0.0,5.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.260508149862289,,20.5378284454346,,20.4603080749512,0.0,0.0,3.0,0.0911595746874809,28.6186122894287,107.15,2.44556045532227,0.0,0.0,17.0,23.1751518249512,2.89950346946716,0.0,0.0,17.0448513031006,685.599182128906,5.0,0.0,0.0,2.66218137741089,0.0,0.0,779.334838867188,0.273445844650269,,1.0,1023.40362548828,0.0,,,1.0,0.0,1.0,1.0,745.325378417969,0.0229262411594391,,0.0,600.862182617188,0.0,0.0,0.0,0.509424567222595,0.0,1.0,-0.263898819684982,0.0,0.0,0.0,-0.0846107676625252,77.4554672241211,0.0,0.0,0.205719798803329,0.0,0.550321221351624,2.0,3.0,37.5613098144531,-0.041251003742218,0.793700516223907,0.0,0.0,0.825481832027435,5.0,2.0,0.0,0.0,1.0,-0.510399997234344,0.0,0.0,0.0,244.0,1.0,80.0,8.0,0.0,216.111995697021,2.0,0.477594941854477,,0.515789449214935,,0.321066826581955,0.0,,0.0,0.0,0.0,2.0,,0.0,2.0,0.0,51.7322,3.58947730064392,0.0,0.0
-InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.0,11.0,0.0,103.52619934082,0.0,2.22578096389771,2.0,0.0,0.321326702833176,0.0,0.0,25.2622222222222,0.0,11.0394808004327,0.0,6.49108367626886,41.076587677002,0.0,54.0,0.143048763275146,5.49202013015747,0.0,0.0,15.4479932785034,0.0,1.0,0.316319644451141,0.0,1.53874456882477,0.0,0.1,-0.84398090839386,14.3962593078613,0.0,0.451351463794708,0.0,-0.0682295933365822,0.0,0.0,25.2622222900391,0.0,1.5084,119.739044189453,0.0,11.0394811630249,0.0,-319.478973388672,0.0,4.0,0.0,6.49108362197876,-25.8275012969971,2.0,0.0,6.0,1.0,7.0,0.425319999456406,145.21125793457,0.0,0.0,0.295939773321152,0.0,3.0,0.0,258.799072265625,29.0,11.1713848114014,17.227237701416,16.0068950653076,146.0,0.0,9.41939735412598,61.6774101257324,0.0,0.236018195748329,690.5087890625,7.43011665344238,2437.080078125,-0.369394540786743,420.637420654297,0.0,11.6170177459717,5.15448951721191,1122.31396484375,4.2905216217041,3.12662506103516,18.8816452026367,0.0,5.85798120498657,11.9884052276611,21.767219543457,2.01743268966675,0.861206769943237,0.595660865306854,0.0,13.578441619873,1.47233235836029,2.0,1.19772231578827,0.0,470.043273925781,12.7393999099731,56.0,0.755622088909149,30.0,10.2777090072632,2.89000010490417,0.0,7.5445761680603,0.0,0.0,0.110600642859936,2.7260901927948,7.54815816879272,7.0,0.763981819152832,0.0,0.0,0.117851130664349,5.65636825561523,1.54588067531586,7.0,0.0,1.00134527683258,3.95794034004211,6.53862380981445,0.363636374473572,0.0,0.16666667163372,0.0,2.83674836158752,8.72923469543457,0.0,1.67081260681152,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1982.0,0.669432938098907,0.0,1.22800004482269,0.0,0.571428596973419,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,0.683680355548859,0.0,0.0,0.0,1.0,0.0,0.0,1.82414591312408,0.515380382537842,0.0306891612708569,34.7812728881836,0.184346780180931,33.8194770812988,0.0,0.0,3.0,0.154608279466629,50.3050651550293,100.41,6.31597709655762,0.0,0.0,30.0,63.2976188659668,8.83666515350342,0.0,0.0,67.9626083374023,1997.90466308594,0.0,0.0,0.0,11.7669038772583,0.0,0.0,2302.00048828125,1.30777072906494,226.02033996582,0.0,3175.60766601562,0.0589255653321743,0.115610256791115,1641.5771484375,1.0,0.0,0.0,6.0,3828.041015625,0.29123842716217,60.8602104187012,1.0,3968.08642578125,0.0,0.0438416190445423,0.0,1.06188428401947,0.0,1.0,-0.586754024028778,0.0,0.0,0.0,0.0344698429107666,154.066360473633,4.0,0.0,0.22231836616993,0.0,0.922707974910736,0.0,2.0,61.9892921447754,-0.341304391622543,2.91478443145752,0.0,0.0,8.32371044158936,0.0,4.0,2.95573782920837,2.0,3.0,0.717899978160858,2.0,0.0,0.0,512.0,0.0,146.0,10.0,4.0,378.230990409851,4.0,2.51704263687134,0.253518551588058,2.78579568862915,194.617095947266,3.02801132202148,0.0,-519.263061523438,0.0,0.0,0.0,4.0,-41.9785652160645,0.0,0.0,0.0,102.4009,4.62590265274048,0.0,0.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.0,0.0,16.2707004547119,0.0,4.61337745782942e-10,3.0,0.0,0.261642813682556,0.0,0.0,4.0,0.0,3.0,0.0,4.0,3.93962097167969,0.0,1.0,0.303767889738083,1.0,0.0,0.0,0.0,0.0,0.0,0.34395158290863,0.0,0.0,0.0,0.0,-0.118722483515739,2.71386790275574,0.0,0.359905958175659,0.0,-0.0631359368562698,0.0,0.0,4.0,0.0,0.69598,35.8482437133789,1.0,3.0,0.0,-12.3738126754761,0.0,1.0,0.0,4.0,-6.58032274246216,0.0,0.0,0.0,0.0,4.0,0.644644141197205,62.7042274475098,0.0,0.0,0.312460422515869,0.0,0.0,0.0,68.3764343261719,4.0,5.33800506591797,2.23167061805725,14.0499544143677,10.0,0.0,0.920530200004578,8.38037872314453,0.0,0.194227859377861,23.6016368865967,0.333223581314087,24.0100002288818,-0.426043748855591,211.797668457031,0.0,5.47854566574097,0.0912870913743973,73.1066436767578,3.51580190658569,0.0,16.9699287414551,0.0,3.0,11.9530916213989,3.41421365737915,0.0,0.749796628952026,0.47959977388382,0.0,1.91421353816986,1.48414981365204,0.0,0.0,0.0,260.134246826172,1.0,7.0,0.0,3.0,0.5,1.67999994754791,0.0,2.00380396842957,1.0,0.0,0.416630834341049,0.0,0.0,1.0,0.805772125720978,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.41421353816986,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.319999992847443,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.65604841709137,0.0,0.0,0.0,0.0,0.0,0.0,0.226449608802795,0.403860241174698,0.0525647662580013,4.35998821258545,28.2096347808838,3.16618514060974,0.0,0.0,0.0,1.69992700471688e-10,2.16618514060974,23.79,0.0,0.0,0.0,3.0,1.16618525981903,0.0,0.0,0.0,0.0,80.1797943115234,0.0,0.0,0.0,0.0,0.0,0.0,62.993824005127,0.0,100.756866455078,0.0,38.3469696044922,0.0,0.745722830295563,111.434829711914,1.0,0.0,0.0,0.0,15.285120010376,0.0,37.3526382446289,1.0,0.0,0.0,0.0,0.0,0.097551591694355,0.0,0.0,-0.0246754568070173,0.0,0.0,0.0,-0.0208298843353987,4.13669729232788,1.0,0.0,-0.00327045749872923,0.0,0.0,0.0,0.0,1.42282915115356,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,0.635500013828278,0.0,1.0,0.0,14.0,0.0,10.0,2.0,0.0,50.0399990081787,0.0,0.0,46.7599716186523,0.0,111.040802001953,0.0,0.0,-38.3281860351562,0.0,0.0,0.0,0.0,-20.3827095031738,0.0,0.0,0.0,15.81,0.710064113140106,0.0,0.0
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.0,3.0,0.0,25.0105991363525,0.0,2.46658837568248e-05,4.0,0.0,0.248330801725388,0.0,0.0,5.0,0.0,2.25,0.0,4.0,5.88603496551514,0.0,2.0,0.313747406005859,0.0,0.0,0.0,1.0,0.0,0.0,0.483124136924744,0.0,0.0,0.0,0.25,-0.167652815580368,4.11467885971069,0.0,0.385848432779312,0.0,-0.0443260036408901,1.0,0.0,5.0,0.0,1.9249,60.9271049499512,0.0,2.25,0.0,-21.1428070068359,0.0,2.0,0.0,4.0,-5.58998155593872,0.0,0.0,0.0,0.0,4.0,0.497195899486542,0.0,0.0,0.0,0.114273779094219,0.0,1.0,0.0,65.1835556030273,5.0,7.92974948883057,3.62545728683472,34.9693794250488,16.0,0.0,1.61742353439331,12.5539646148682,0.0,0.0,22.619873046875,1.13646697998047,61.0099983215332,-0.180390506982803,183.553283691406,0.0,3.71671915054321,0.375792592763901,63.6963081359863,5.42349481582642,0.0,10.4660749435425,0.0,3.32192802429199,11.9985990524292,4.28445720672607,0.0,0.605433464050293,0.572235703468323,0.0,2.27005553245544,1.4552800655365,0.0,0.0,0.0,355.120635986328,1.80209517478943,10.0,0.0,4.0,0.816496610641479,1.78999996185303,0.0,3.09285259246826,0.0,0.0,0.187073335051537,0.40824830532074,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.41421353816986,0.333333343267441,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,1.68900001049042,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.516875863075256,0.0,0.0,0.0,0.0,0.0,0.0,0.179365277290344,3.18158578872681,0.0294718872755766,12.7127532958984,3.2416455745697,5.95173740386963,0.0,0.0,1.0,5.99460736339097e-06,7.90347480773926,0.0,0.40824830532074,0.0,0.0,4.0,3.95173740386963,0.0,0.0,0.0,0.0,209.404479980469,0.0,0.0,0.0,0.0,0.0,0.0,185.763259887695,0.231455028057098,11.9859285354614,0.0,159.014999389648,0.0,0.377663969993591,123.233283996582,1.0,0.0,0.0,1.0,63.688159942627,0.0,26.2071533203125,2.0,0.0,0.0,0.0,0.0,0.025400809943676,0.0,0.0,-0.0081307040527463,0.0,0.0,0.0,-0.00440725963562727,7.27513980865479,2.0,0.0,-0.000162440846906975,0.0,0.0,0.0,0.0,3.16038298606873,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,1.78369998931885,0.0,0.0,0.0,19.0,0.0,16.0,2.0,0.0,83.496997833252,0.0,0.163663417100906,24.2228965759277,0.0,171.567352294922,0.0,0.0,-59.5369720458984,0.0,0.0,0.0,0.0,-15.74107837677,0.0,0.0,0.0,25.19,1.02180147171021,0.0,0.0
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.0,8.0,2.0,29.1082000732422,0.0,,0.0,0.0,,0.0,0.0,10.5155555555556,0.0,4.24489795918367,0.0,2.34319526627219,13.7644491195679,0.0,16.0,,1.31037068367004,0.0,0.0,5.69378614425659,0.0,0.0,,0.0,0.0,0.0,0.133333333333333,,,0.0,,0.235702261328697,,0.0,0.0,10.5155553817749,0.321975260972977,2.2471,,0.0,4.24489784240723,0.435857951641083,,0.0,0.0,0.0,2.34319519996643,,2.0,0.0,2.0,0.0,8.0,,,0.0,0.0,0.277895539999008,0.0,2.0,1.0,,14.0,9.9207592010498,7.83586072921753,31.9720726013184,72.0,0.0,4.8716835975647,25.5935516357422,0.0,,,3.80042028427124,302.070007324219,-0.333191871643066,,0.0,,2.74217414855957,,3.41176962852478,1.9956511259079,,0.0,4.80735492706299,11.9989995956421,10.1293916702271,1.02717709541321,,,0.0,6.66470384597778,,1.0,0.581731975078583,0.0,,6.25553274154663,21.0,0.307600766420364,15.0,4.85859775543213,1.46000003814697,0.0,,0.0,0.0,,1.12200844287872,3.76564860343933,3.0,,0.0,0.0,0.0,2.46063017845154,0.0,3.0,0.0,0.25,1.74958980083466,0.0,0.5,0.200000002980232,0.0,0.0,0.952015101909637,0.0,0.0,0.0,0.0,2.0,0.0,,0.0,1.0,2.0,0.0,310.0,0.0,0.0,1.60199999809265,0.0,1.0,0.0,0.0,0.159020692110062,0.0,0.0,2.0,0.159856364130974,0.0,0.0,15.0,0.137766435742378,0.0,10.0,,0.0,0.0,1.0,0.0,0.0,0.0,,0.154370412230492,,23.5311241149902,,20.775426864624,1.0,0.0,2.0,,30.74365234375,126.84,2.28916168212891,0.0,0.0,15.0,21.5993919372559,2.90863704681396,0.0,0.0,20.5513858795166,801.843811035156,5.0,0.0,0.0,3.23302745819092,0.0,0.0,928.041931152344,0.413168996572495,,1.0,1258.33752441406,0.0,,,1.0,0.0,0.0,1.0,872.698608398438,0.0328403674066067,,0.0,741.372985839844,0.0,0.0,0.0,0.354995012283325,0.5,0.0,-0.179683208465576,0.0,0.142857149243355,0.0,-0.0371492840349674,,0.0,0.0,0.132507562637329,0.0,0.5,2.0,4.0,,-0.112590871751308,0.666666686534882,0.0,0.0,2.52506470680237,5.0,2.0,0.0,0.0,0.0,0.392899990081787,0.0,0.0,0.0,181.0,1.0,72.0,7.0,0.0,206.161997795105,2.0,0.765248000621796,,1.03887152671814,,0.891359627246857,0.0,,0.0,0.0,0.0,1.0,,0.0,2.0,0.0,51.0484,,0.0,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,5.0,1.0,41.1491012573242,0.0,0.0994619578123093,0.0,0.0,0.378542900085449,0.0,0.0,7.11111111111111,0.0,3.2396694214876,0.0,1.70414201183432,11.0948629379272,0.0,10.0,0.20493945479393,3.96540641784668,0.0,0.0,4.29827976226807,0.0,0.0,0.253498077392578,0.0,0.0,0.0,0.111111111111111,-0.212664976716042,6.68824291229248,0.0,0.441985070705414,0.0,-0.0384144969284534,0.0,0.0,7.11111116409302,0.0833333358168602,1.2774,29.64231300354,0.0,3.23966932296753,0.142258897423744,-24.8675727844238,0.0,0.0,0.0,1.70414197444916,-4.49192571640015,0.0,0.0,0.0,0.0,8.0,0.124328434467316,33.0334854125977,0.0,0.0,0.0929016619920731,0.0,1.0,0.0,87.290771484375,9.0,7.8891978263855,5.29499959945679,15.9949169158936,40.0,0.0,2.72839784622192,20.2231369018555,0.0,0.0966019108891487,73.2301025390625,1.74195027351379,252.020004272461,-0.347105711698532,255.269912719727,0.0,6.3054518699646,1.13892531394958,214.151412963867,4.79683923721313,0.666426181793213,18.439432144165,0.0,4.16992521286011,11.9935121536255,6.69023466110229,0.342146188020706,0.819215834140778,0.516623556613922,0.0,4.3425350189209,1.08293700218201,0.0,0.0970777943730354,0.0,308.921325683594,3.43006896972656,18.0,0.0292277447879314,9.0,2.81349611282349,2.00999999046326,0.0,4.05699443817139,0.0,0.0,0.148024991154671,0.402368932962418,1.99955224990845,2.0,0.903398096561432,0.0,0.0,0.0,1.20977282524109,0.0,2.0,0.0,0.117851130664349,0.469913214445114,1.01626551151276,0.400000005960464,0.0,0.0,0.0,0.176776692271233,0.816496610641479,0.0,0.0,0.0,1.0,0.0,35.25,0.0,0.0,0.0,0.0,86.0,0.0,0.0,0.564000010490417,0.0,0.666666686534882,0.0,1.0,0.0,0.0,0.0,1.0,0.0277777779847383,0.0,0.0,9.0,0.027377737686038,1.0,6.0,0.746501922607422,0.0,0.0,0.0,0.0,0.0,0.0,0.626256465911865,0.0852056071162224,0.0539235919713974,10.1344566345215,3.83784985542297,9.8303689956665,0.0,0.0,1.0,0.0148711642250419,11.9965543746948,35.25,1.06903564929962,0.0,0.0,9.0,11.5500202178955,1.40829122066498,0.0,0.0,5.66446256637573,405.733917236328,6.0,0.0,0.0,1.30473780632019,0.0,0.0,434.580871582031,0.142258897423744,168.585021972656,0.0,524.978576660156,0.0,0.413690388202667,286.873229980469,1.0,0.0,0.0,0.0,423.533020019531,0.0196418557316065,31.5754528045654,0.0,171.696548461914,0.0,0.0,0.0,0.170042678713799,0.0,0.0,-0.089079923927784,0.0,0.0,0.0,-0.0266305580735207,18.6366386413574,6.0,0.0,0.0456021428108215,0.0,0.0,2.0,0.0,10.9267778396606,-0.0151315554976463,0.0,0.0,0.0,1.0,6.0,2.0,0.0,0.0,0.0,-0.291900008916855,0.0,0.0,0.0,67.0,0.0,40.0,4.0,1.0,114.082997322083,0.0,0.291233360767365,5.13670444488525,0.317625373601913,86.6848831176758,0.233439296483994,0.0,-72.721809387207,0.0,0.0,0.0,0.0,-13.136022567749,0.0,4.0,0.0,37.4064,2.53178691864014,0.0,0.0
-InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,0.0,8.0,6.0,66.2901000976562,0.0,0.620647549629211,0.0,0.0,0.460942417383194,0.0,0.0,19.047619047619,0.0,9.9039780521262,0.0,5.0,29.5777263641357,0.0,33.0,0.120659358799458,3.1143274307251,0.75,0.0,5.66964483261108,0.0,0.0,0.361738532781601,0.0,0.0,0.0,0.428571428571429,-1.23915207386017,13.8398056030273,0.0,0.537278354167938,0.0,-0.131662681698799,0.0,0.0,19.0476188659668,0.0680413842201233,-4.0104,124.430274963379,0.0,9.90397834777832,0.117851130664349,-426.241668701172,0.0,0.0,0.0,5.0,-45.2891311645508,1.0,0.0,0.0,0.0,9.0,0.467023015022278,323.977813720703,0.0,0.0,0.215169817209244,0.0,9.0,0.0,219.548217773438,21.0,9.36915683746338,11.1092042922974,16.000804901123,96.0,0.0,5.80719423294067,39.2542724609375,0.0,0.552394866943359,752.072570800781,3.70344209671021,1101.11999511719,-0.403920739889145,374.338317871094,0.0,27.3259429931641,2.47279214859009,1282.31323242188,4.46432781219482,1.28122961521149,46.5918006896973,0.0,5.39231729507446,11.9962682723999,15.8280630111694,0.703374028205872,0.620600700378418,0.551079750061035,0.0,10.1416206359863,1.55538105964661,0.0,0.443738043308258,0.0,262.518981933594,7.71707439422607,39.0,0.247279226779938,21.0,6.96276092529297,1.12999999523163,0.0,6.83980464935303,0.0,0.0,0.0621478781104088,1.0,5.47600698471069,12.0,0.447605133056641,0.0,0.0,0.0,3.37944531440735,0.0,12.0,1.5,0.25,2.75789952278137,0.0,0.375,3.57165241241455,0.0,0.0,2.01971244812012,0.0,0.0,0.0,0.0,6.0,0.0,169.770004272461,0.0,0.0,6.0,6.0,900.0,0.0,0.0,-3.11100006103516,0.0,0.600000023841858,0.0,0.0,0.0,0.0,0.0,12.0,0.0111803403124213,0.0,0.0,21.0,0.0149999996647239,0.0,6.0,0.638261437416077,0.0,0.0,0.0,0.0,0.0,0.0,2.18639421463013,20.6297645568848,0.0794408470392227,27.8067417144775,0.445618450641632,25.485330581665,0.0,2.0,9.0,0.0448451042175293,33.5606880187988,169.77,2.99156379699707,0.0,0.0,21.0,40.4749946594238,4.75431346893311,0.0,0.0,44.124927520752,1059.05322265625,6.0,0.0,0.0,5.24791097640991,0.0,3.0,1208.64697265625,0.469574272632599,162.179809570312,0.0,1604.90612792969,0.0,0.110938206315041,2009.07189941406,1.0,0.0,6.0,0.0,1774.32666015625,0.0670820400118828,123.811546325684,0.0,1661.34313964844,0.0,0.0,0.0,0.991718888282776,0.0,3.0,-0.926437079906464,0.0,0.0,0.0,1.17777860164642,92.7588119506836,0.0,0.0,-1.50678479671478,0.0,2.15380930900574,3.0,0.0,51.8379669189453,1.42716073989868,0.0,0.0,0.0,1.5,6.0,5.0,0.0,0.0,0.0,-4.54199981689453,0.0,0.0,0.0,267.0,0.0,96.0,7.0,0.0,288.134994506836,0.0,0.923900723457336,3.20994448661804,0.913540661334991,212.158493041992,0.838237881660461,0.0,-726.758728027344,0.0,0.0,0.0,6.0,-77.2197418212891,0.0,0.0,0.0,69.7788,6.37935352325439,0.0,0.0
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.0,12.0,2.0,83.5300979614258,0.0,0.993167042732239,2.0,0.0,0.216037333011627,0.0,0.0,16.3718820861678,0.0,7.85204081632653,2.0,5.37890625,19.3361053466797,0.0,26.0,0.291112065315247,5.61419296264648,0.0,0.0,12.8350505828857,0.0,0.0,0.315765827894211,0.0,0.0,0.0,0.142857142857143,-0.496426999568939,15.8957777023315,0.0,0.505952417850494,0.0,-0.0503717251121998,0.0,0.0,16.3718814849854,0.151374712586403,3.1476,108.793167114258,0.0,7.85204076766968,0.302046418190002,-171.037719726562,0.0,1.0,0.0,5.37890625,-17.3549480438232,0.0,0.0,2.0,0.0,18.0,0.305124133825302,118.884399414062,0.0,0.0,0.282760590314865,0.0,3.0,1.0,235.744323730469,20.0,9.48136520385742,11.2913408279419,16.0060291290283,98.0,0.0,6.13155937194824,41.3058967590332,0.0,0.202538058161736,370.622283935547,4.40067672729492,916.049987792969,-0.36407682299614,401.627105712891,0.0,17.1587409973145,2.57810139656067,631.412658691406,4.72460412979126,1.63689124584198,29.2325820922852,0.0,5.32192802429199,11.9884796142578,14.5351696014404,1.06548058986664,0.747806251049042,0.488766133785248,0.0,9.54171371459961,1.29984271526337,0.0,0.456870913505554,0.0,468.088775634766,8.74923896789551,35.0,0.234230920672417,21.0,6.34143400192261,2.55999994277954,0.0,11.4685297012329,0.0,0.0,0.139373287558556,1.50754058361053,4.92477178573608,5.0,0.797461926937103,0.0,0.0,0.0,4.02929449081421,0.0833333358168602,5.0,0.965489387512207,0.117851130664349,2.28259062767029,2.57361125946045,0.5,0.0,0.0,0.0,1.55467653274536,2.53430151939392,0.0,0.0,0.0,2.0,0.0,74.0500030517578,0.0,0.0,2.0,1.0,951.0,0.0,0.0,1.78699994087219,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0518340393900871,0.0,0.0,21.0,0.0709469616413116,0.0,6.0,0.684234142303467,0.0,0.0,0.0,0.0,0.0,0.0,1.07570958137512,0.667325615882874,0.0498022437095642,22.6289024353027,4.76974534988403,22.6889133453369,0.0,0.0,3.0,0.0624799281358719,31.04541015625,74.05,2.44462609291077,0.0,0.0,21.0,29.2115936279297,3.30553245544434,0.0,0.0,23.8792247772217,1182.14709472656,6.0,0.0,0.0,4.32414865493774,0.0,0.0,1322.13305664062,0.548010885715485,216.281021118164,0.0,1709.84033203125,0.0,0.221474170684814,922.801940917969,1.0,0.0,1.0,4.0,1574.400390625,0.0152145158499479,58.7994346618652,0.0,1222.34228515625,0.0,0.0,0.0,0.322217762470245,0.0,0.0,-0.109046876430511,0.0,0.0,0.0,-0.0912425741553307,109.195175170898,11.0,0.0,0.0260024257004261,0.0,0.0909090936183929,2.0,0.0,54.184642791748,0.0210224129259586,0.0,0.0,0.0,3.53414916992188,6.0,4.0,0.0,1.0,3.0,0.816900014877319,0.0,0.0,0.0,391.0,0.0,98.0,11.0,2.0,254.183994293213,1.0,0.708948850631714,4.03038549423218,0.785671353340149,185.346069335938,0.817220211029053,0.0,-291.389343261719,0.0,0.0,0.0,0.0,-29.5668506622314,0.0,4.0,0.0,80.8015,3.43408131599426,0.0,0.0
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,14.0,0.0,54.0806999206543,0.0,0.814102292060852,12.0,0.0,0.33071768283844,0.0,0.0,16.0,0.0,13.0666666666667,1.0,13.0,32.2277946472168,0.0,14.0,0.212220445275307,17.1586456298828,0.0,0.0,0.0,0.0,10.0,0.143660083413124,0.0,0.0,0.0,0.8,-0.12643601000309,15.363787651062,0.0,0.525084257125854,0.0,-0.0153031218796968,0.0,0.0,16.0,0.0,4.5205,49.7323455810547,0.0,13.0666666030884,0.0,-43.769702911377,0.0,0.0,0.0,13.0,-5.2976450920105,0.0,0.0,2.0,0.0,3.0,0.513013303279877,0.0,0.0,0.0,0.173610404133797,0.0,12.0,0.0,296.448333740234,16.0,7.60018920898438,11.080849647522,16.0168190002441,60.0,0.0,6.85312223434448,44.5522041320801,0.0,0.0,260.90576171875,4.6448860168457,1609.03002929688,-0.275305271148682,503.845764160156,0.0,8.534912109375,2.97465872764587,443.437347412109,3.14563846588135,1.8688896894455,14.5059986114502,0.0,5.0,11.9989995956421,12.0626316070557,1.19650459289551,0.523960411548615,0.539168477058411,0.0,7.80806064605713,1.5772659778595,0.0,0.757668137550354,0.0,588.371215820312,5.48407554626465,44.0,0.473252266645432,15.0,3.74740028381348,2.55999994277954,0.0,9.46860885620117,0.0,0.0,0.0510710850358009,0.288675129413605,2.18436026573181,3.0,1.0,0.0,0.0,0.0,1.41957592964172,0.0769230797886848,3.0,0.0,0.0,0.915403425693512,4.00271654129028,0.5,1.0,0.0,0.0,0.584787964820862,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,656.0,0.0,0.0,5.6269998550415,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.856339931488037,0.0,0.0,0.0,0.0,0.0,0.0,0.753669321537018,8.00097751617432,0.0246545020490885,17.4944458007812,0.588624238967896,16.2458248138428,0.0,2.0,12.0,0.0529883876442909,16.0520210266113,32.67,0.492799282073975,0.0,0.0,15.0,14.9965543746948,0.348461717367172,0.0,0.0,12.6644620895386,732.109069824219,0.0,0.0,0.0,0.246399641036987,0.0,0.0,717.381164550781,0.141421362757683,419.320281982422,0.0,705.705749511719,0.0,0.188587740063667,517.828674316406,1.0,0.0,0.0,0.0,646.311584472656,0.0,23.5099143981934,0.0,574.810729980469,0.0,0.0,0.0,0.0618683211505413,0.0,1.0,-0.0366798937320709,0.0,0.0,0.0,0.0339780114591122,114.486488342285,0.0,0.0,-0.0256960652768612,0.0,0.0,0.0,10.0,59.9556541442871,-0.00233474373817444,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,-2.82859992980957,0.0,0.0,0.0,319.0,0.0,60.0,13.0,2.0,200.155995368958,1.0,0.157735019922256,0.994231760501862,0.111535504460335,84.5254592895508,0.0788675099611282,0.0,-74.3913116455078,0.0,0.0,0.0,11.0,-9.00391674041748,0.0,0.0,0.0,70.269,5.08107614517212,0.0,0.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.0,3.0,0.0,20.6555995941162,0.0,0.395277500152588,2.0,0.0,0.287997454404831,0.0,0.0,4.0,0.0,3.0,0.0,4.0,5.21282815933228,0.0,1.0,0.164735391736031,1.0,0.0,0.0,0.0,0.0,0.0,0.609490990638733,0.0,0.0,0.0,0.333333333333333,-0.209224656224251,2.48567771911621,0.0,0.805223643779755,0.0,-0.104612328112125,2.0,0.0,4.0,0.0,1.464,34.5434494018555,0.0,3.0,0.0,-11.8579959869385,0.0,0.0,0.0,4.0,-5.92899799346924,0.0,0.0,2.0,0.0,0.0,0.500000357627869,0.0,0.0,0.0,0.110870480537415,0.0,1.0,0.0,22.1324520111084,4.0,6.81075191497803,3.68200039863586,34.9701538085938,10.0,0.0,2.10356736183167,10.5471715927124,0.0,0.0,7.59757661819458,1.13389337062836,37.0200004577637,-0.214484810829163,92.9673156738281,0.0,1.15864169597626,0.642857134342194,31.9136066436768,5.09803342819214,0.0,4.86687231063843,0.0,3.0,11.998706817627,3.41421365737915,0.0,0.602510631084442,0.51469761133194,0.0,1.91421353816986,1.81992161273956,0.0,0.0,0.0,238.067016601562,1.0,8.0,0.0,3.0,0.5,1.46000003814697,0.0,1.37453126907349,0.0,0.0,0.198054999113083,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,1.74000000953674,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.390509039163589,0.0,0.0,0.0,0.0,0.0,0.0,0.134053036570549,2.28553915023804,0.0204432867467403,19.4255065917969,0.298971027135849,6.90347480773926,0.0,0.0,1.0,0.159022018313408,5.90347480773926,0.0,0.0,0.0,0.0,3.0,8.71275329589844,0.0,0.0,0.0,0.0,144.702377319336,0.0,0.0,0.0,0.0,0.0,0.0,115.754745483398,0.0,-52.1323738098145,0.0,69.4671401977539,0.0,0.5,81.7230911254883,1.0,0.0,0.0,0.0,26.0635776519775,0.0,29.7716159820557,0.0,0.0,0.0,0.0,0.0,0.0995760634541512,0.0,0.0,-0.0248940158635378,0.0,0.0,0.0,-0.0497880317270756,4.68489646911621,0.0,0.0,0.0248940158635378,0.0,0.0,0.0,0.0,1.81027221679688,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.51180005073547,0.0,0.0,0.0,14.0,0.0,10.0,2.0,0.0,94.9279975891113,0.0,0.0,36.3754539489746,0.0,145.099685668945,0.0,0.0,-49.8094863891602,0.0,0.0,0.0,2.0,-24.9047431945801,0.0,0.0,0.0,21.44,0.715868830680847,0.0,0.0
-InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.0,8.0,2.0,63.5586013793945,0.0,1.04432439804077,0.0,0.0,0.262419462203979,0.0,0.0,14.409972299169,0.0,5.17479191438763,0.0,2.28435455086258,19.1368980407715,0.0,35.0,0.230853140354156,0.0,0.0,0.0,3.63971734046936,0.0,1.0,0.343340933322906,0.0,0.0,0.0,0.0,-0.602982759475708,10.8284091949463,0.0,0.476851344108582,0.0,-0.0900825709104538,0.0,0.0,14.4099721908569,0.0925925895571709,1.721,99.0823287963867,0.0,5.17479181289673,0.35532808303833,-174.010543823242,0.0,2.0,0.0,2.28435444831848,-25.9962921142578,1.0,0.0,3.0,0.0,13.0,0.327013581991196,200.797088623047,0.0,0.0,0.203970283269882,0.0,0.0,0.0,189.500610351562,18.0,11.2730703353882,10.3512229919434,15.9989309310913,96.0,0.0,5.64225053787231,36.2251014709473,0.0,0.373785197734833,332.805084228516,4.55693292617798,783.049987792969,-0.348990678787231,352.756713867188,0.0,14.1464958190918,3.51713538169861,619.518981933594,5.10836315155029,2.30671811103821,26.3338012695312,0.0,5.16992521286011,11.8900003433228,13.6103658676147,1.48100566864014,0.723755717277527,0.460759550333023,0.0,8.35794830322266,1.2646244764328,2.0,0.76691722869873,0.0,336.402069091797,8.05367279052734,32.0,0.430223941802979,19.0,7.05027866363525,2.33999991416931,0.0,6.9424991607666,0.0,0.0,0.125235885381699,1.69714093208313,5.84164619445801,5.0,0.626214802265167,0.0,0.0,0.0,4.27511739730835,0.766309440135956,5.0,0.0,0.738833427429199,2.70922517776489,0.825481832027435,0.5,0.0,0.0,0.0,1.80700981616974,8.84905338287354,0.0,0.0,0.0,2.0,0.0,,0.0,0.0,2.0,2.0,526.0,0.0,0.0,2.54999995231628,0.0,1.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0352668538689613,0.0,0.0,19.0,0.113163016736507,0.0,0.0,0.656659066677094,0.0,0.0,0.0,0.0,0.0,0.0,1.15323889255524,0.000823689973913133,0.0490205548703671,21.8723449707031,1.07771444320679,20.9925518035889,0.0,0.0,0.0,0.0964430198073387,32.763298034668,83.83,4.52908420562744,0.0,0.0,19.0,39.9813804626465,7.65756464004517,0.0,0.0,39.9677352905273,1243.77893066406,0.0,0.0,0.0,11.6955518722534,0.0,0.0,1501.87438964844,0.7866490483284,168.314254760742,0.0,2234.20458984375,0.0,0.198576733469963,943.440795898438,1.0,0.0,2.0,7.0,2443.60107421875,0.244888201355934,74.7260818481445,0.0,1904.44226074219,0.0,0.0,0.0,0.534853518009186,0.0,0.0,-0.163181290030479,0.0,0.0,0.0,0.0398467965424061,61.3759956359863,2.0,0.0,-0.401315569877625,0.0,1.6836930513382,0.0,1.0,29.9454612731934,0.380061894655228,0.737787961959839,0.0,0.0,16.5081443786621,0.0,2.0,0.0,4.0,1.0,-0.0286999996751547,1.0,0.0,0.0,217.0,0.0,96.0,7.0,3.0,236.137993812561,2.0,1.85788643360138,3.17824482917786,2.5028281211853,184.442459106445,3.23729252815247,0.0,-323.921844482422,0.0,0.0,0.0,0.0,-48.3922805786133,0.0,0.0,0.0,62.7916,2.84158515930176,0.0,0.0
-InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.0,8.0,3.0,72.5397033691406,0.0,6.07482870691456e-05,0.0,0.0,0.264876157045364,0.0,0.0,13.9591836734694,3.0,5.080078125,0.0,2.08601177003169,10.6616563796997,0.0,38.0,0.301339030265808,3.81983685493469,0.0,0.0,14.0497217178345,0.0,0.0,0.449281543493271,0.0,0.0,0.0,0.0,-0.841252148151398,11.8617744445801,0.0,0.50324285030365,0.0,-0.118575140833855,0.0,0.0,13.9591836929321,0.16573129594326,1.5788,96.8633804321289,0.0,5.080078125,0.453905135393143,-181.370742797852,0.0,0.0,0.0,2.08601188659668,-25.5643463134766,0.0,0.0,0.0,0.0,19.0,0.403791189193726,212.083557128906,0.0,0.0,0.198165521025658,0.0,0.0,0.0,118.732788085938,19.0,10.2746238708496,9.54488849639893,15.9999971389771,106.0,0.0,5.48376941680908,33.9843444824219,0.0,0.456758350133896,222.319885253906,4.21725702285767,499.049987792969,-0.381653249263763,255.711441040039,0.0,12.5094003677368,3.12944197654724,478.804016113281,5.21570014953613,2.24394965171814,26.94114112854,0.0,5.24792766571045,11.9961957931519,13.7316865921021,1.55480360984802,0.851939380168915,0.51786345243454,0.0,9.01974487304688,1.42489743232727,0.0,0.855168044567108,0.0,252.239776611328,8.53448677062988,27.0,0.491572797298431,21.0,7.78956651687622,2.45000004768372,0.0,8.71981239318848,0.0,0.0,0.116388998925686,1.54314255714417,6.83024263381958,5.0,0.543241679668427,0.0,0.0,0.0,5.66599321365356,0.0,5.0,0.0,0.656827688217163,3.65047097206116,0.0,0.5,0.0,0.0,0.0,2.53844237327576,0.0,0.0,0.0,0.0,3.0,0.0,94.8300018310547,0.0,0.0,3.0,0.0,592.0,0.0,0.0,0.976000010967255,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0614449754357338,0.0,0.0,21.0,0.116451077163219,0.0,12.0,0.550718486309052,0.0,0.0,0.0,0.0,0.0,0.0,1.03118658065796,0.0370562486350536,0.0580223686993122,22.8723449707031,0.831648468971252,22.6604595184326,0.0,0.0,0.0,5.12134920427343e-06,35.3209190368652,94.83,4.3491005897522,0.0,0.0,21.0,44.0879402160645,7.69994640350342,0.0,0.0,43.3010635375977,1242.82580566406,12.0,0.0,0.0,12.7544097900391,0.0,0.0,1529.08776855469,0.556400775909424,47.0995330810547,0.0,2303.86108398438,0.0,0.192016020417213,869.417053222656,1.0,0.0,3.0,2.0,2518.5166015625,0.135983243584633,81.9983444213867,0.0,2031.42248535156,0.0,0.0,0.0,0.436901986598969,0.0,0.0,-0.0839909091591835,0.0,0.0,0.0,0.00445620203390718,39.2609519958496,10.0,0.0,-0.101228602230549,0.0,2.20988535881042,7.0,0.0,27.3975105285645,-0.2495988458395,0.0,0.0,0.0,17.2629127502441,12.0,0.0,0.0,4.0,0.0,-0.192499995231628,0.0,0.0,0.0,250.0,0.0,106.0,7.0,0.0,248.148993492126,2.0,1.24713397026062,6.44724178314209,1.77001464366913,208.611907958984,2.27784895896912,0.0,-390.613006591797,0.0,0.0,0.0,0.0,-55.0572052001953,0.0,5.0,0.0,64.7434,3.14190125465393,0.0,0.0
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,7.0,2.0,62.4096984863281,0.0,0.0983220189809799,0.0,0.0,0.273464620113373,0.0,0.0,10.1730103806228,0.0,3.7856,0.0,1.55555555555556,14.8920698165894,0.0,25.0,0.287872523069382,4.20685720443726,0.0,0.0,9.65257549285889,0.0,0.0,0.330725699663162,0.0,0.0,0.0,0.0,-0.381428778171539,10.4910106658936,0.0,0.492169857025146,0.0785674229264259,-0.0465104840695858,0.0,0.0,10.1730108261108,0.39694020152092,1.5341,65.0307388305664,0.0,3.78559994697571,0.666987478733063,-75.0005111694336,0.0,1.0,0.0,1.55555558204651,-9.14537715911865,2.0,0.0,0.0,0.0,14.0,0.0760359391570091,70.862548828125,0.0,0.0,0.158499091863632,0.0,0.0,1.0,131.599700927734,15.0,10.1422071456909,8.28117847442627,14.0060968399048,84.0,0.0,4.74225807189941,30.4279308319092,0.0,0.15980538725853,151.775054931641,3.56240057945251,519.039978027344,-0.278246968984604,296.776519775391,0.0,9.52336025238037,2.7032482624054,342.274871826172,5.75915718078613,1.87449431419373,21.4765663146973,0.0,4.90689039230347,11.8500003814697,10.4138488769531,1.25759768486023,0.793193876743317,0.535605728626251,0.0,7.2708568572998,1.10381150245667,0.0,0.696886301040649,0.0,372.567749023438,6.68555355072021,25.0,0.403339833021164,17.0,6.15541410446167,2.23000001907349,0.0,7.52376842498779,0.0,0.0,0.164234414696693,1.00306725502014,5.16485643386841,2.0,0.840194642543793,0.0,0.0,0.0,4.26659250259399,0.0,3.0,0.25,0.393802672624588,2.91870903968811,1.04397451877594,0.428571432828903,0.63245552778244,0.0,2.0,2.08540463447571,1.67081260681152,0.0,0.0,0.0,2.0,0.0,52.0099983215332,0.0,0.0,2.0,0.0,324.0,0.0,0.0,1.74300003051758,0.0,0.75,0.0,0.0,0.0279508493840694,0.0,0.0,4.0,0.114389039576054,0.0,0.0,17.0,0.155846387147903,0.0,15.0,0.669274270534515,0.0,0.0,0.0,0.0,0.0,0.0,0.77187979221344,0.0298944097012281,0.0484327897429466,16.4399528503418,4.21814680099487,18.3294811248779,1.0,0.0,0.0,0.00937202572822571,27.2432613372803,57.46,2.9106605052948,0.0,0.0,17.0,26.9942226409912,4.71656513214111,0.0,0.0,19.5232849121094,1030.96740722656,10.0,0.0,0.0,6.74198770523071,0.0,1.0,1246.34375,0.431473314762115,150.122711181641,0.0,1836.91455078125,0.0,0.241165667772293,511.411956787109,1.0,0.0,0.0,1.0,1711.94055175781,0.113039240241051,42.1007232666016,0.0,1171.33422851562,0.0,0.0,0.0,0.212104231119156,0.577350258827209,1.0,-0.165794491767883,0.0,0.5,0.0,0.0952870771288872,35.2202224731445,7.0,0.0,-0.0541943870484829,0.0,0.0,2.0,0.0,22.6069221496582,0.0285146664828062,0.0,0.0,0.0,5.29611921310425,11.0,0.0,0.0,1.0,0.0,-0.172900006175041,0.0,0.0,0.0,182.0,0.0,84.0,6.0,1.0,188.148996353149,0.0,1.03717517852783,7.40123796463013,1.38907468318939,146.653793334961,1.59772276878357,0.0,-169.137084960938,0.0,0.0,0.0,0.0,-20.6241588592529,0.0,5.0,0.0,58.4254,2.86892008781433,0.0,0.0
-InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0,11.0,0.0,93.3411026000977,0.0,1.37276375293732,2.0,0.0,0.28273019194603,0.0,0.0,17.3553719008264,0.0,9.20918367346939,0.0,5.9504132231405,32.3397598266602,0.0,27.0,0.224434718489647,15.0166501998901,0.333333343267441,0.0,11.0710687637329,0.0,0.0,0.204030156135559,0.0,0.0,0.0,0.318181818181818,-0.308586955070496,16.2092418670654,0.0,0.408792316913605,0.0,-0.0237909313291311,0.0,0.0,17.3553714752197,0.185395404696465,1.2413,75.27392578125,0.0,9.20918369293213,0.176776692271233,-113.848609924316,0.0,2.0,0.0,5.9504132270813,-8.77731418609619,1.0,0.0,3.0,0.0,7.0,0.448133260011673,36.5636558532715,0.0,0.0,0.109253264963627,0.0,7.0,0.0,293.661346435547,21.0,10.583517074585,12.99001121521,15.9949207305908,100.0,0.0,7.1244912147522,49.3582382202148,0.0,0.0601969510316849,444.150329589844,5.26084232330322,1605.0400390625,-0.348741561174393,483.472412109375,0.0,15.5561647415161,3.32289505004883,731.231506347656,4.75959014892578,2.08745241165161,25.6110534667969,0.0,5.39231729507446,11.9883184432983,15.0791397094727,1.49697196483612,0.833942949771881,0.409187465906143,0.0,10.1858720779419,1.26611304283142,0.0,0.818955838680267,0.0,570.836791992188,8.66006851196289,44.0,0.490683525800705,22.0,6.61106395721436,2.89000010490417,0.0,10.2536363601685,0.0,0.0,0.0719977170228958,1.14982986450195,5.00257158279419,3.0,0.939803063869476,0.0,0.0,0.0,4.16076517105103,0.481411129236221,3.0,0.0,0.0833333358168602,2.60735750198364,5.57715082168579,0.454545468091965,0.63245552778244,0.0,0.0,1.81965374946594,1.59398782253265,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1004.0,0.0,0.0,1.04499995708466,0.0,0.833333313465118,0.0,1.0,0.0,0.0,0.0,3.0,0.0526229776442051,0.0,0.0,22.0,0.0420931950211525,0.0,12.0,0.795969843864441,0.0,0.0,0.0,1.0,0.0,0.0,1.20387053489685,0.0566440001130104,0.0421650223433971,22.8544330596924,0.432468146085739,23.9936656951904,0.0,0.0,7.0,0.0846901908516884,30.0212841033936,29.8,2.10918354988098,0.0,0.0,22.0,29.1874694824219,2.78713035583496,0.0,0.0,25.8277587890625,1287.078125,12.0,0.0,0.0,3.64454054832458,0.0,1.0,1434.05639648438,0.67165869474411,359.544403076172,0.0,1836.19482421875,0.0,0.230522707104683,918.667358398438,1.0,0.0,0.0,0.0,1812.16625976562,0.0288675129413605,40.0616760253906,0.0,1623.35498046875,0.0,0.0,0.0,0.400459736585617,0.0,2.0,-0.269580870866776,0.0,0.0,0.0,0.0625398606061935,148.074264526367,8.0,0.0,0.0527611821889877,0.0,0.0,3.0,0.0,67.3577728271484,-0.10362783819437,0.0,0.0,0.0,0.793700516223907,12.0,7.0,0.0,1.0,0.0,0.238000005483627,0.0,0.0,0.0,377.0,0.0,100.0,10.0,3.0,262.206994056702,0.0,0.956827700138092,4.28039646148682,1.01747334003448,123.928009033203,1.16747057437897,0.0,-187.435852050781,0.0,0.0,0.0,3.0,-14.4506225585938,0.0,8.0,0.0,88.0927,4.58284187316895,0.0,0.0
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,4.0,9.0,0.0,78.3361968994141,0.0,1.07666301727295,0.0,0.0,0.136497780680656,0.0,0.0,12.4567474048443,0.0,5.10416666666667,0.0,2.83111111111111,8.23924160003662,0.0,24.0,0.317793667316437,4.93842363357544,0.0,0.0,14.9440269470215,0.0,0.0,0.689757466316223,0.0,0.0,0.0,0.0588235294117647,-0.494647353887558,10.1148319244385,0.0,0.528802871704102,0.0,-0.0767369121313095,4.0,0.0,12.4567470550537,0.136082768440247,5.9672,140.21435546875,0.0,5.10416650772095,0.350732952356339,-100.552238464355,0.0,0.0,0.0,2.83111119270325,-15.5991296768188,0.0,0.0,0.0,0.0,12.0,0.529919445514679,0.0,0.0,0.0,0.129345774650574,0.0,1.0,0.0,63.0662994384766,16.0,11.2343273162842,10.9996757507324,34.9720077514648,82.0,0.0,5.99385452270508,33.8407592773438,0.0,0.0,45.226879119873,4.93560838699341,289.040008544922,-0.176467657089233,139.877975463867,0.0,4.09945392608643,3.24804782867432,100.311012268066,6.36515235900879,2.43640160560608,9.09238815307617,0.0,5.0,11.9985237121582,11.7067422866821,1.46829330921173,0.752122461795807,0.501824378967285,0.0,7.57538747787476,1.56054675579071,0.0,0.845043420791626,0.0,450.866546630859,7.11872529983521,22.0,0.419675558805466,17.0,5.54565334320068,2.33999991416931,0.0,7.65751695632935,0.0,0.0,0.114832863211632,1.32092034816742,4.6497368812561,0.0,1.0,0.0,0.0,0.0,3.41102242469788,0.0,0.0,0.0,0.248005643486977,2.17979550361633,0.0,0.444444447755814,0.0,0.0,0.0,1.25863134860992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,426.0,0.0,0.0,3.69400000572205,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0481125228106976,0.0,0.0,17.0,0.133165210485458,0.0,12.0,0.310242503881454,0.0,0.0,0.0,0.0,0.0,0.0,0.222484916448593,15.1352119445801,0.0201664734631777,46.8510131835938,0.216680318117142,24.8069496154785,0.0,0.0,1.0,0.106443993747234,39.613899230957,0.0,2.625896692276,0.0,0.0,17.0,43.5173721313477,4.19573211669922,0.0,0.0,51.0394058227539,1299.10607910156,12.0,0.0,0.0,5.75650215148926,0.0,0.0,1502.29272460938,0.849628865718842,-171.110610961914,0.0,2054.67749023438,0.0,0.181747555732727,323.330963134766,1.0,0.0,0.0,0.0,1999.25866699219,0.115324452519417,43.6904983520508,0.0,1526.74694824219,0.0,0.0,0.0,0.103662103414536,0.0,0.0,-0.0264039076864719,0.0,0.0,0.0,-0.00393617665395141,41.8011360168457,10.0,0.0,-0.0354336723685265,0.0,0.0,6.0,0.0,20.3034286499023,0.0132399303838611,0.0,0.0,0.0,5.8963303565979,12.0,0.0,0.0,2.0,0.0,3.89039993286133,0.0,0.0,0.0,226.0,0.0,82.0,8.0,0.0,285.943992614746,0.0,1.40934145450592,12.7533378601074,2.02224636077881,310.988586425781,2.41060519218445,0.0,-223.019943237305,0.0,0.0,0.0,0.0,-34.5981101989746,0.0,6.0,0.0,71.918,1.38065207004547,0.0,0.0
-InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.0,9.0,2.0,88.6892013549805,0.0,2.23220276832581,2.0,0.0,0.257667720317841,0.0,0.0,19.7530864197531,0.0,7.935,0.0,3.70408163265306,35.0581741333008,0.0,46.0,0.185263007879257,6.79064464569092,0.0,0.0,17.0301761627197,0.0,1.0,0.264148861169815,0.0,2.16097092628479,0.0,0.037037037037037,-0.660906434059143,13.7805948257446,0.0,0.403474777936935,0.19245009124279,-0.0621770769357681,0.0,0.0,19.7530860900879,0.383276641368866,0.317300000000001,102.143478393555,0.0,7.93499994277954,0.594116032123566,-255.565292358398,0.0,2.0,0.0,3.70408153533936,-24.0431957244873,3.0,0.0,6.0,1.0,5.0,0.510540723800659,155.154037475586,0.0,0.0,0.360350370407104,0.0,1.0,0.0,284.545593261719,25.0,10.5963487625122,14.6040258407593,16.0066509246826,134.0,0.0,8.69950199127197,54.2618255615234,0.0,0.249506652355194,711.939514160156,7.0288348197937,2104.07006835938,-0.392358839511871,457.584106445312,0.0,16.0113468170166,5.58913707733154,1144.8857421875,4.87631988525391,3.85256600379944,25.7482013702393,0.0,5.64385604858398,11.9884386062622,18.1898708343506,2.34076189994812,0.653993666172028,0.550636649131775,0.0,11.9012327194214,1.46465218067169,3.0,1.45734167098999,0.0,466.689239501953,10.8681240081787,50.0,0.92769855260849,27.0,10.0932712554932,2.67000007629395,0.0,7.99757719039917,0.0,0.0,0.118500828742981,2.11449432373047,7.70803689956665,6.0,0.750493347644806,0.0,0.0,0.117851130664349,5.21671295166016,0.200000002980232,6.0,0.0,0.975561857223511,3.9629693031311,3.2093026638031,0.333333343267441,0.0,0.16666667163372,0.0,2.98981118202209,3.49456715583801,0.0,0.63245552778244,0.0,3.0,0.0,96.3000030517578,0.0,0.0,3.0,2.0,1297.0,0.200000002980232,0.0,0.5,0.0,0.5,0.0,2.0,0.127240225672722,0.0,0.0,7.0,0.225366085767746,0.0,0.0,27.0,0.301487296819687,0.0,0.0,0.735851168632507,0.0,0.0,0.0,1.0,0.0,0.0,1.84111618995667,0.0775065571069717,0.0414062514901161,30.0068016052246,0.0,30.1552925109863,0.0,0.0,1.0,0.161981612443924,45.8666915893555,97.5,6.14030265808105,0.0,0.0,27.0,55.0207138061523,9.12922191619873,0.0,0.0,53.9104270935059,1758.13452148438,0.0,0.0,0.0,10.1778497695923,0.0,0.0,2092.56127929688,1.14418661594391,293.324890136719,0.0,3021.44165039062,0.0456435456871986,0.156761556863785,1555.86596679688,1.0,0.0,2.0,4.0,3135.76635742188,0.329530596733093,64.41259765625,0.0,3042.1279296875,0.0,0.0398821197450161,0.0,0.842974901199341,0.0,1.0,-0.427885949611664,0.0,0.0,0.0,-0.00616595475003123,131.346755981445,2.0,0.0,0.0275149717926979,0.0,1.28049027919769,0.0,4.0,54.1762657165527,0.0242754928767681,1.90000247955322,0.0,0.0,7.17539262771606,0.0,2.0,2.47687101364136,2.0,2.0,-0.278400003910065,2.0,0.0,0.0,396.0,0.0,134.0,8.0,2.0,326.198991775513,2.0,2.67461323738098,4.8036847114563,3.43654584884644,164.259201049805,3.42996501922607,0.0,-410.980224609375,0.0,0.0,0.0,6.0,-38.6643981933594,0.0,0.0,0.0,87.2165,3.5508143901825,0.0,0.0
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,,5.0,0.0,31.3117008209229,0.0,0.607633352279663,0.0,0.0,0.418551534414291,,,6.125,0.0,3.11111111111111,1.0,1.8,10.3636560440063,,7.0,0.0854215323925018,6.08364343643188,0.0,,0.0,0.0,0.0,0.310822695493698,0.0,0.0,0.0,0.125,-0.145062834024429,4.52715253829956,,0.553003787994385,0.0,-0.0295089390128851,0.0,,6.125,0.102062076330185,0.8676,40.1295890808105,0.0,3.11111116409302,0.0721687823534012,-18.7287216186523,0.0,0.0,0.0,1.79999995231628,-3.80982995033264,1.0,,2.0,0.0,3.0,0.370724767446518,0.0,0.0,0.0,0.0997780188918114,0.0,1.0,0.0,88.9780654907227,8.0,7.15014934539795,4.57869625091553,15.9949169158936,34.0,,2.66485953330994,17.136344909668,0.0,0.0,41.5265998840332,1.75435984134674,200.029998779297,-0.158929213881493,247.632110595703,,3.79232287406921,1.15217506885529,115.571403503418,3.23502898216248,0.703065752983093,10.5542964935303,0.0,4.0,11.8999996185303,5.81999111175537,0.425709664821625,0.376152127981186,0.449323922395706,,3.9318516254425,1.37305247783661,0.0,0.0743570029735565,,359.315521240234,2.91228413581848,16.0,0.0192450098693371,8.0,2.30209517478943,1.67999994754791,0.0,2.02467250823975,0.0,,0.125258550047874,0.20412415266037,1.59538793563843,3.0,1.0,0.0,0.0,0.0,1.10517168045044,0.0,3.0,0.0,0.0,0.348461717367172,0.0,0.400000005960464,1.0,0.0,0.0,0.144337564706802,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.501999974250793,,0.666666686534882,0.0,0.0,0.0,0.0,,1.0,0.0527046285569668,0.0,,8.0,0.0235702265053988,0.0,0.0,0.689177334308624,0.0,0.0,,0.0,0.0,,0.321643203496933,0.00795663986355066,0.0293733384460211,9.49444484710693,3.46371960639954,9.24582481384277,0.0,0.0,1.0,0.134219765663147,10.218207359314,32.67,0.492799282073975,0.0,0.0,8.0,8.16273975372314,0.594861328601837,,,3.83036923408508,319.698303222656,0.0,,0.0,0.492799282073975,,0.0,336.064819335938,0.100000001490116,135.948684692383,0.0,376.606994628906,0.0,0.340375989675522,167.694732666016,1.0,0.0,0.0,0.0,254.740447998047,0.0,21.1573181152344,0.0,77.1227722167969,,0.0,0.0,0.0660639554262161,0.0,1.0,-0.0370451211929321,,0.0,0.0,0.0262137614190578,13.0763788223267,2.0,0.0,-0.0205103885382414,,0.0,0.0,1.0,6.21807479858398,-0.00529392994940281,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.089199997484684,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,104.067997932434,1.0,0.169270530343056,1.91475605964661,0.167420729994774,111.68342590332,0.124555848538876,,-52.1233291625977,0.0,0.0,,3.0,-10.6030206680298,,0.0,0.0,28.9052,1.89484667778015,0.0,0.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.0,13.0,0.0,90.8908004760742,0.0,1.4884774684906,3.0,0.0,0.13139645755291,0.0,0.0,17.3553719008264,0.0,7.51300728407908,0.0,4.73338203067933,23.7945194244385,0.0,31.0,0.338077902793884,9.90748405456543,0.0,0.0,14.4015293121338,0.0,0.0,0.37376195192337,0.0,1.57125854492188,0.0,0.227272727272727,-0.549494504928589,17.6151885986328,0.0,0.339116960763931,0.0,-0.0414692535996437,1.0,0.0,17.3553714752197,0.16666667163372,4.3374,129.704055786133,0.0,7.51300716400146,0.23848395049572,-190.687316894531,0.0,1.0,0.0,4.73338222503662,-14.3907918930054,0.0,0.0,2.0,1.0,13.0,0.419225573539734,39.2047348022461,0.0,0.0,0.293601423501968,0.0,5.0,0.0,217.319107055664,21.0,9.79938983917236,12.9774408340454,34.9688529968262,106.0,0.0,6.93442583084106,45.841480255127,0.0,0.0665517225861549,319.496551513672,5.57166004180908,1101.0400390625,-0.329419136047363,368.908508300781,0.0,10.8029146194458,3.33383083343506,542.359069824219,4.57387161254883,2.06583952903748,18.3384113311768,0.0,5.39231729507446,11.8500003814697,15.4578189849854,1.28309404850006,0.953983008861542,0.537234485149384,0.0,9.9198522567749,1.29557704925537,0.0,0.685382962226868,0.0,549.882019042969,9.30275917053223,38.0,0.392142742872238,22.0,7.37979888916016,2.89000010490417,0.0,13.8121376037598,0.0,0.0,0.199655324220657,2.08073353767395,5.11881542205811,3.0,0.933448255062103,0.0,0.0,0.20412415266037,3.89253330230713,0.944940805435181,3.0,0.0,0.576132595539093,2.48553776741028,3.53533577919006,0.461538463830948,0.0,0.144337564706802,0.0,1.7287585735321,2.88494110107422,0.0,2.0800838470459,0.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0,0.0,1040.0,0.333333343267441,0.0,2.96399998664856,0.0,0.857142865657806,0.0,2.0,0.0,0.0,0.0,2.0,0.0555555559694767,0.0,0.0,22.0,0.0706150457262993,0.0,12.0,0.62623804807663,0.0,0.0,0.0,0.0,0.0,0.0,0.920677840709686,7.77684783935547,0.031130239367485,31.0361614227295,0.0376733429729939,25.6121978759766,0.0,0.0,5.0,0.0844996646046638,38.0025863647461,35.53,4.12805366516113,0.0,0.0,22.0,38.7770576477051,5.11439657211304,0.0,0.0,28.2801055908203,1299.17041015625,12.0,0.0,0.0,5.82603883743286,0.0,0.0,1477.47668457031,1.12360525131226,148.730316162109,0.0,1996.11413574219,0.102062076330185,0.223976761102676,866.059020996094,1.0,0.0,0.0,1.0,1908.12280273438,0.103465132415295,42.7673988342285,0.0,1540.85986328125,0.0,0.0170103460550308,0.0,0.454747587442398,0.0,0.0,-0.245654344558716,0.0,0.0,0.0,-0.0653489530086517,121.17407989502,10.0,0.0,0.163060948252678,0.0,0.0,4.0,0.0,55.9734497070312,-0.078241765499115,0.816496610641479,0.0,0.0,2.45254445075989,12.0,8.0,1.42066359519958,2.0,0.0,2.78870010375977,1.0,0.0,0.0,426.0,0.0,106.0,12.0,3.0,287.636992454529,1.0,1.43263149261475,1.21193480491638,1.59116077423096,220.178207397461,1.47534155845642,0.0,-323.699920654297,0.0,0.0,0.0,0.0,-24.4289875030518,0.0,8.0,0.0,83.611,2.31457352638245,0.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,6.0,2.0,38.8917999267578,0.0,0.289373338222504,0.0,0.0,0.212848737835884,0.0,0.0,8.1,0.0,4.0,0.0,2.28571428571429,8.61044883728027,0.0,11.0,0.310228139162064,3.30192732810974,0.0,0.0,4.29827976226807,0.0,0.0,0.34739887714386,0.0,0.0,0.0,0.2,-0.367768347263336,7.20184755325317,0.0,0.444035589694977,0.0,-0.0763982459902763,0.0,0.0,8.10000038146973,0.102062076330185,-0.3149,44.3050193786621,0.0,4.0,0.0589255653321743,-46.9028053283691,0.0,3.0,0.0,2.28571438789368,-9.74334144592285,1.0,0.0,0.0,0.0,10.0,0.199850246310234,96.2562713623047,0.0,0.0,0.244296982884407,0.0,2.0,1.0,83.2285461425781,10.0,8.39600563049316,5.24221324920654,15.9949178695679,44.0,0.0,2.75321388244629,19.3295516967773,0.0,0.269536018371582,88.1085815429688,1.70935046672821,199.039993286133,-0.27377125620842,233.055877685547,0.0,8.19154167175293,1.07360363006592,246.720916748047,4.60374212265015,0.586622178554535,22.9378852844238,0.0,4.32192802429199,11.8500003814697,7.39734125137329,0.307913690805435,0.754344582557678,0.563698053359985,0.0,4.8425350189209,1.20758390426636,0.0,0.0854465588927269,0.0,260.862152099609,3.78362226486206,17.0,0.034988209605217,10.0,3.09851837158203,1.67999994754791,0.0,5.37957000732422,0.0,0.0,0.230724766850471,0.402368932962418,2.03653573989868,4.0,0.730463981628418,0.0,0.0,0.0,1.41711032390594,0.0,4.0,0.200000002980232,0.117851130664349,0.569035589694977,0.0,0.5,0.0,0.0,0.0,0.319035589694977,0.0,0.0,0.0,0.0,2.0,0.0,68.0100021362305,0.0,0.0,1.0,0.0,121.0,0.0,0.0,-1.71599996089935,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0248451996594667,0.0,0.0,10.0,0.0124225998297334,1.0,6.0,0.65260112285614,0.0,0.0,0.0,0.0,0.0,0.0,0.690865874290466,2.91487336158752,0.0642304793000221,11.8544330596924,0.943277776241302,11.1906356811523,0.0,0.0,2.0,0.040180429816246,13.5502986907959,68.01,1.08925569057465,0.0,0.0,10.0,12.8823909759521,1.33925569057465,0.0,0.0,8.49511051177979,429.152160644531,6.0,0.0,0.0,1.37377345561981,0.0,1.0,460.870361328125,0.134364366531372,108.99333190918,0.0,546.823059082031,0.0,0.258414387702942,378.057769775391,1.0,0.0,0.0,1.0,455.392456054688,0.0170103460550308,50.2211074829102,0.0,253.048461914062,0.0,0.0,0.0,0.230345711112022,0.816496610641479,0.0,-0.109142914414406,0.0,0.0,0.0,0.0139139862731099,19.8347778320312,2.0,0.0,0.0307378731667995,0.0,0.0,1.0,0.0,10.2466516494751,-0.128197506070137,0.0,0.0,0.0,1.0,6.0,4.0,0.0,1.0,0.0,-1.70729994773865,0.0,0.0,0.0,90.0,0.0,44.0,5.0,0.0,130.085997581482,1.0,0.260300755500793,10.1559009552002,0.250304788351059,124.062538146973,0.180872112512589,0.0,-131.336853027344,0.0,0.0,0.0,0.0,-27.2832221984863,0.0,4.0,0.0,35.8906,1.53290414810181,0.0,0.0
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.0,22.0,2.0,216.395294189453,0.0,1.5466810464859,2.0,0.0,0.365581423044205,0.0,0.0,41.1694101508916,0.0,18.5562130177515,0.0,11.2753019575177,64.8066940307617,0.0,83.0,0.192245796322823,0.0,0.300000011920929,0.0,47.9925193786621,0.0,0.0,0.319957554340363,0.0,0.0,0.0,0.222222222222222,-1.09855127334595,34.5568962097168,0.0,0.519941627979279,0.0,-0.0410876497626305,0.0,0.0,41.1694107055664,0.416666656732559,8.3504,311.461639404297,0.0,18.5562133789062,0.489859610795975,-1069.38110351562,2.0,0.0,0.0,11.2753019332886,-39.996639251709,0.0,2.0,6.0,0.0,22.0,0.425004780292511,39.6984329223633,0.0,0.0,0.296151638031006,4.0,12.0,0.0,661.985107421875,50.0,12.9863328933716,29.7386074066162,31.9730758666992,264.0,0.0,18.5167102813721,110.557304382324,0.0,0.0402362272143364,2272.87841796875,14.4509553909302,6766.10986328125,-0.406542360782623,670.953063964844,0.0,31.463285446167,9.95927715301514,2303.66918945312,6.05090713500977,6.76047611236572,31.889518737793,0.0,6.64385604858398,11.9932041168213,36.053466796875,4.67465209960938,0.891150176525116,0.438634812831879,0.0,23.7607192993164,1.38358116149902,0.0,2.75729990005493,0.0,946.935607910156,22.8451671600342,92.0,1.93922328948975,54.0,17.6946544647217,4.53999996185303,0.0,20.3768558502197,0.0,0.0,0.0858671367168427,5.20675182342529,14.1782999038696,6.0,0.959763765335083,0.0,0.0,0.577350258827209,11.7683525085449,0.622772395610809,8.0,0.0,1.36602544784546,7.80030679702759,11.5299348831177,0.5,0.0,0.288675129413605,0.0,6.47599363327026,5.55773210525513,0.0,0.0,0.0,0.0,0.0,134.990005493164,0.0,0.0,2.0,0.0,11070.0,0.0,0.0,2.83800005912781,0.0,1.0,0.0,0.0,0.0,0.0,0.0,8.0,0.138888895511627,0.0,0.0,54.0,0.173610210418701,0.0,24.0,0.680042445659637,0.0,0.0,0.0,0.0,0.0,0.0,2.33487701416016,1.8561338186264,0.0323215276002884,67.9822845458984,0.135239452123642,74.1736373901367,0.0,1.0,12.0,0.0447575189173222,92.9803619384766,140.65,9.18268394470215,0.0,0.0,54.0,95.3260955810547,12.594898223877,0.0,0.0,93.8275375366211,4264.60888671875,24.0,0.0,0.0,16.6603031158447,0.0,0.0,4979.916015625,2.27172470092773,355.272033691406,0.0,7022.80517578125,0.0646305605769157,0.109853610396385,3387.537109375,1.0,0.0,2.0,3.0,7465.72509765625,0.408600777387619,72.4279937744141,0.0,7185.51123046875,0.0,0.0215435195714235,0.0,0.712259769439697,0.0,2.0,-0.432945042848587,0.0,0.0,0.0,0.0794775411486626,741.200622558594,25.0,0.0,0.011536018922925,0.0,1.77920365333557,8.0,0.0,308.484436035156,0.0198524110019207,0.0,0.0,0.0,9.47722816467285,24.0,4.0,0.0,6.0,4.0,1.36240005493164,0.0,0.0,0.0,1794.0,0.0,264.0,21.0,4.0,670.577987670898,4.0,4.08025169372559,0.737683892250061,4.78781795501709,315.680999755859,5.29584264755249,0.0,-1083.86804199219,0.0,0.0,0.0,4.0,-40.5384750366211,0.0,16.0,0.0,196.6482,12.6333599090576,0.0,0.0
-InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.0,9.0,2.0,86.7670974731445,0.0,,2.0,0.0,,0.0,0.0,20.7270408163265,0.0,7.78799351000541,0.0,3.68,35.3561744689941,0.0,50.0,,6.79064464569092,0.0,0.0,17.0301761627197,0.0,1.0,,0.0,2.16097092628479,0.0,0.0357142857142857,,,0.0,,0.16666667163372,,0.0,0.0,20.7270412445068,0.498593986034393,0.136600000000001,,0.0,7.78799343109131,0.846446871757507,,0.0,2.0,0.0,3.6800000667572,,3.0,0.0,6.0,1.0,5.0,,,0.0,0.0,0.296488493680954,0.0,1.0,0.0,,26.0,10.8356876373291,15.0122747421265,16.0009498596191,142.0,0.0,8.88207626342773,55.0638236999512,0.0,,,7.39244318008423,2159.080078125,-0.39264789223671,,0.0,,5.86852264404297,,4.8781156539917,4.0781135559082,,0.0,5.70043992996216,11.9943132400513,19.1125202178955,2.52015900611877,,,0.0,12.247184753418,,3.0,1.52538549900055,0.0,,11.6331567764282,51.0,0.991134285926819,28.0,10.6367406845093,2.55999994277954,0.0,,0.0,0.0,,2.73552751541138,8.13015460968018,7.0,,0.0,0.0,0.262188702821732,5.64428043365479,0.200000002980232,7.0,0.0,1.089315533638,4.1104941368103,3.2093026638031,0.333333343267441,0.0,0.214779183268547,0.0,3.1780207157135,3.49456715583801,0.0,0.63245552778244,0.0,2.0,0.0,110.129997253418,0.0,0.0,2.0,2.0,1430.0,0.200000002980232,0.0,-1.13999998569489,0.0,0.5,0.0,2.0,0.127240225672722,0.0,0.0,6.0,0.277311682701111,0.0,0.0,28.0,0.393492609262466,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.766325175762177,,31.781270980835,,31.7087574005127,0.0,0.0,1.0,,49.8629684448242,122.49,7.20385980606079,0.0,0.0,28.0,60.3490829467773,11.11021900177,0.0,0.0,57.0169906616211,1815.18688964844,0.0,0.0,0.0,12.7608585357666,0.0,0.0,2179.55126953125,1.38454484939575,,0.0,3222.60229492188,0.0983481705188751,,,1.0,0.0,2.0,4.0,3377.220703125,0.372563749551773,,0.0,3171.91845703125,0.0,0.0550966337323189,0.0,0.901853799819946,0.0,0.0,-0.393336892127991,0.0,0.0,0.0,-0.050428744405508,,2.0,0.0,-0.00929171871393919,0.0,1.77613854408264,0.0,4.0,,0.0454824157059193,2.34654211997986,0.0,0.0,7.17539262771606,0.0,2.0,2.47687101364136,2.0,2.0,-0.875400006771088,2.0,0.0,0.0,417.0,0.0,142.0,8.0,2.0,342.197991371155,3.0,3.07863640785217,,4.12084150314331,,4.18836498260498,0.0,,0.0,0.0,0.0,6.0,,0.0,0.0,0.0,89.6208,,0.0,0.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0,14.0,4.0,133.229995727539,0.0,1.83533120155334,0.0,0.0,0.207517594099045,0.0,0.0,28.0193905817175,0.0,10.285,1.0,6.02770083102493,36.3508987426758,0.0,64.0,0.286458313465118,9.63172817230225,0.0,0.0,25.0386791229248,0.0,0.0,0.577166736125946,0.0,0.0,0.0,0.131578947368421,-1.79025602340698,23.7722911834717,0.0,0.462346643209457,0.0,-0.0999451279640198,0.0,0.0,28.0193901062012,0.25,4.2066,423.434875488281,0.0,10.2849998474121,0.534966230392456,-1313.41052246094,3.0,0.0,0.0,6.02770090103149,-73.3241424560547,0.0,3.0,0.0,0.0,35.0,0.262448966503143,270.397613525391,0.0,0.0,0.315462589263916,6.0,5.0,1.0,310.209045410156,35.0,13.359169960022,18.5214252471924,31.9743843078613,196.0,0.0,11.7927474975586,63.4551010131836,0.0,0.315689533948898,962.20654296875,9.59864616394043,1514.15002441406,-0.302054882049561,362.16943359375,0.0,42.3465270996094,6.48953294754028,1123.37731933594,5.59167242050171,4.6714391708374,49.4396171569824,0.0,6.12928295135498,11.9989995956421,25.7587833404541,3.52950191497803,0.896371245384216,0.552512288093567,0.0,16.175687789917,1.27730786800385,0.0,2.13690209388733,0.0,586.132568359375,17.562255859375,49.0,1.22671616077423,38.0,12.5186796188354,2.00999999046326,0.0,17.003791809082,0.0,0.0,0.0952768325805664,5.5665111541748,10.4897203445435,9.0,0.684310436248779,0.0,0.0,0.866025388240814,9.35740375518799,0.0,12.0,1.0,1.54825413227081,7.13823366165161,0.0,0.5,0.0,0.380039840936661,2.0,5.03883171081543,0.0,0.0,0.0,0.0,1.0,0.0,229.710006713867,0.0,0.0,4.0,0.0,3614.0,0.0,0.0,-1.82099997997284,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0902777761220932,0.0,0.0,38.0,0.179156795144081,0.0,17.0,0.422833263874054,0.0,0.0,0.0,0.0,0.0,0.0,1.31154429912567,0.775104165077209,0.0577208139002323,61.8479270935059,0.0383130870759487,67.0414047241211,0.0,1.0,5.0,0.0772046446800232,81.6390533447266,238.2,8.33922290802002,0.0,0.0,38.0,86.2154388427734,12.3828163146973,0.0,0.0,97.7815780639648,3178.17797851562,16.0,0.0,0.0,18.9936370849609,0.0,0.0,3837.17309570312,1.75760328769684,-132.191284179688,0.0,5824.39501953125,0.0969458445906639,0.0923783257603645,2656.78564453125,1.0,0.0,3.0,2.0,6242.1796875,0.36704757809639,135.045639038086,0.0,5897.943359375,0.0,0.0294289961457253,0.0,0.790047883987427,0.0,0.0,-0.361113160848618,0.0,0.0,0.0,0.0241222865879536,301.868743896484,16.0,0.0,0.112716481089592,0.0,6.50976037979126,6.0,0.0,124.144157409668,-0.013617554679513,0.0,0.0,0.0,13.0609722137451,17.0,3.0,0.0,4.0,2.0,-0.880400002002716,0.0,0.0,0.0,832.0,0.0,196.0,13.0,0.0,524.424993515015,7.0,2.99742436408997,4.43821001052856,3.97837042808533,494.360748291016,5.30965948104858,0.0,-1533.40832519531,0.0,0.0,0.0,0.0,-85.6060180664062,0.0,8.0,0.0,118.6129,4.93316888809204,0.0,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,5.0,0.0,39.464900970459,0.0,0.362268000841141,0.0,0.0,0.24199153482914,0.0,0.0,5.76,0.0,2.31952662721893,0.0,0.996539792387543,10.6616563796997,0.0,9.0,0.276117414236069,6.94562911987305,0.0,0.0,6.08555364608765,0.288675129413605,0.0,0.323588132858276,0.0,0.0,0.16666667163372,0.1,-0.220687374472618,6.4097146987915,0.0,0.425363212823868,0.0,-0.0496485605835915,0.0,0.0,5.76000022888184,0.268728733062744,1.7579,32.8399047851562,0.0,2.31952667236328,0.294627815485001,-22.396842956543,0.0,0.0,0.0,1.27999997138977,-5.03867053985596,1.0,0.0,1.0,0.0,6.0,0.205819115042686,31.6969757080078,0.0,0.0,0.106728918850422,0.0,1.0,0.0,68.6468353271484,9.0,8.1713809967041,5.07945680618286,15.9974184036255,46.0,0.0,3.13198447227478,20.216344833374,0.0,0.0994977280497551,46.8172035217285,2.23265886306763,252.009994506836,-0.388844400644302,215.484420776367,0.0,4.34914398193359,1.3380241394043,146.960556030273,5.11977910995483,0.860139191150665,13.6520900726318,0.0,4.16992521286011,11.9967775344849,6.10444784164429,0.491639584302902,0.870695114135742,0.56175422668457,0.0,4.46632671356201,1.19293653964996,1.0,0.172737121582031,0.0,286.872863769531,3.73552012443542,17.0,0.0783464834094048,10.0,2.64982986450195,2.23000001907349,0.0,4.49634981155396,0.0,0.0,0.156108051538467,0.333333343267441,2.07697582244873,1.0,0.900502264499664,0.0,0.0,0.0,1.44570577144623,0.0,1.0,0.0,0.0833333358168602,0.589255630970001,0.0,0.400000005960464,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.16666667163372,0.0,0.0,0.0,87.0,0.0,0.0833333358168602,1.00499999523163,0.0,0.666666686534882,0.0,1.0,0.0,0.0,0.0,1.0,0.087630569934845,0.0,0.0,10.0,0.0826685503125191,0.0,6.0,0.676411867141724,0.0,0.0,0.0,0.0,0.0,0.0,0.461313456296921,1.03002202510834,0.0428543090820312,9.77446937561035,0.324019610881805,10.6641836166382,0.0,0.0,1.0,0.0565185844898224,10.3320922851562,12.53,0.70710676908493,0.0,0.0,10.0,9.66418361663818,0.916666686534882,0.0,0.0,5.66418409347534,410.767578125,6.0,0.0,0.0,0.942809045314789,0.0,0.0,464.388854980469,0.179558381438255,112.39900970459,0.0,490.266815185547,0.0,0.538754999637604,217.264892578125,1.0,0.0,0.0,0.0,399.434936523438,0.0277777779847383,29.4686241149902,0.0,189.687911987305,0.0,0.0,0.0,0.17878982424736,0.0,0.0,-0.0882934257388115,0.0,0.0,0.0,-0.00176034099422395,18.1013412475586,5.0,0.0,0.000579445681069046,0.0,0.0,1.0,1.0,9.16506958007812,7.68957906984724e-05,0.0,0.0,0.0,1.0,6.0,0.0,0.0,1.0,0.0,1.01489996910095,0.0,0.0,0.0,79.0,0.0,46.0,4.0,0.0,112.086997032166,0.0,0.314661234617233,17.076904296875,0.331264495849609,103.085418701172,0.273924201726913,0.0,-70.3043365478516,0.0,0.0,0.0,1.0,-15.8165340423584,0.0,5.0,0.0,35.135,1.55109667778015,0.0,0.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,1.0,8.0,3.0,54.185001373291,0.0,0.799967169761658,2.0,0.0,0.29865163564682,0.0,0.0,12.0714285714286,0.0,5.77777777777778,2.0,4.38781163434903,22.5313129425049,0.0,16.0,0.227323979139328,0.0,0.0,0.0,1.07456994056702,0.0,0.0,0.288783252239227,0.0,0.0,0.0,0.142857142857143,-0.419317096471786,12.3230400085449,0.0,0.397557854652405,0.0,-0.0407211966812611,1.0,0.0,12.0714282989502,0.0680413842201233,0.6209,69.1718826293945,0.0,5.77777767181396,0.164266422390938,-100.438484191895,0.0,0.0,0.0,4.3878116607666,-9.75389575958252,1.0,0.0,4.0,0.0,7.0,0.310169696807861,38.1998023986816,0.0,0.0,0.209974110126495,0.0,2.0,3.0,170.356842041016,14.0,9.27312564849854,9.39012813568115,34.9693794250488,64.0,0.0,5.11545133590698,32.4286880493164,0.0,0.0780516937375069,247.360382080078,3.60706901550293,718.059997558594,-0.262828797101974,348.081359863281,0.0,8.3849630355835,1.68543088436127,505.418731689453,5.2450704574585,1.23819923400879,17.1325626373291,0.0,4.80735492706299,11.9985437393188,10.5520420074463,0.682373344898224,0.866917252540588,0.554278910160065,0.0,6.61339235305786,1.26200640201569,2.0,0.463609933853149,0.0,451.216918945312,5.96255350112915,30.0,0.144208952784538,14.0,3.63973236083984,1.67999994754791,0.0,7.84277629852295,0.0,0.0,0.120288386940956,1.10517168045044,3.40121817588806,3.0,0.921948313713074,0.0,0.0,0.0,2.16166663169861,0.595275402069092,3.0,4.0612621307373,0.0,1.70418262481689,0.819827675819397,0.5,0.0,0.0,0.0,0.670489072799683,3.46729731559753,0.0,0.0,0.0,2.0,0.0,,0.0,0.0,2.0,0.0,319.0,0.0,0.0,2.18400001525879,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0180421955883503,0.0,0.0,14.0,0.0365953594446182,0.0,6.0,0.711216747760773,0.0,0.0,0.0,0.0,0.0,0.0,1.03269612789154,0.434149205684662,0.0350060872733593,23.5126934051514,0.0,17.6135902404785,0.0,0.0,2.0,0.0649163872003555,25.9030170440674,69.19,1.30262875556946,0.0,0.0,14.0,21.7315120697021,2.45553708076477,0.0,0.0,25.4038944244385,820.031860351562,0.0,0.0,0.0,2.7310836315155,0.0,0.0,895.083557128906,0.533665716648102,206.746017456055,0.0,1123.84509277344,0.0,0.18077327311039,710.639526367188,1.0,0.0,0.0,2.0,1023.17156982422,0.0,37.0621948242188,0.0,886.213745117188,0.0,0.0,0.0,0.360783010721207,0.0,0.0,-0.337742358446121,0.0,0.0,0.0,0.359437346458435,73.4949035644531,0.0,0.0,-0.39618182182312,0.0,0.0,0.0,1.0,38.0818176269531,0.28693875670433,0.0,0.0,0.0,2.38110160827637,0.0,4.0,0.0,0.0,0.0,0.658900022506714,0.0,0.0,0.0,166.0,0.0,64.0,7.0,3.0,201.575996398926,0.0,0.485017627477646,2.13500928878784,0.697168111801147,141.335342407227,0.655602872371674,0.0,-205.220794677734,0.0,0.0,0.0,1.0,-19.9296340942383,0.0,0.0,0.0,54.7514,3.68029594421387,0.0,0.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,7.0,4.0,50.472599029541,0.0,1.04273819923401,6.0,0.0,0.204858690500259,0.0,0.0,12.0,0.0,5.61224489795918,0.0,3.515625,15.6984844207764,0.0,16.0,0.230988785624504,0.200000002980232,0.0,0.0,3.61440801620483,0.0,0.0,0.532410979270935,0.0,0.0,0.0,0.454545454545455,-0.975195467472076,6.77882194519043,0.0,0.435623586177826,0.0,-0.131108328700066,2.0,0.0,12.0,0.0,-0.7802,106.140403747559,0.0,5.61224508285522,0.0,-194.413070678711,0.0,0.0,0.0,3.515625,-26.1374988555908,0.0,0.0,2.0,0.0,0.0,0.52447098493576,165.659225463867,0.0,0.0,0.11297070235014,0.0,5.0,0.0,93.2176361083984,12.0,8.9259614944458,9.44039058685303,78.91943359375,50.0,0.0,5.6267523765564,27.8695163726807,0.0,0.371021211147308,170.742950439453,3.71944761276245,397.059997558594,-0.389359951019287,208.776306152344,0.0,9.67473411560059,2.78131771087646,382.407073974609,5.58353137969971,1.40377366542816,21.6681652069092,0.0,4.58496236801147,11.9988508224487,9.72361469268799,0.695703029632568,0.721703469753265,0.528482139110565,0.0,5.54011106491089,1.48857665061951,4.0,0.35623100399971,0.0,280.836059570312,4.48929786682129,24.0,0.214285716414452,11.0,3.91238260269165,1.46000003814697,0.0,4.34738302230835,0.0,2.0,0.114851489663124,0.856304705142975,1.7799928188324,4.0,0.628978788852692,0.0,0.0,0.0,0.753101885318756,0.0,4.0,0.0,0.383276641368866,0.268245965242386,0.0,0.428571432828903,0.0,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,4.0,0.0,80.9199981689453,0.0,0.0,4.0,4.0,206.0,0.0,0.0,-0.272000014781952,0.0,0.75,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.467589050531387,0.0,0.0,0.0,0.0,0.0,0.0,0.856463849544525,0.0585639998316765,0.0485294386744499,101.614059448242,1.27799737453461,23.6337184906006,0.0,0.0,5.0,0.153822928667068,27.9620876312256,80.92,2.47916269302368,0.0,0.0,11.0,47.3452606201172,2.86081576347351,0.0,0.0,41.906608581543,681.130615234375,0.0,0.0,0.0,3.16954231262207,0.0,0.0,706.594787597656,0.382951110601425,-28.9426746368408,0.0,827.613708496094,0.0,0.212026298046112,817.827270507812,1.0,0.0,4.0,0.0,817.472778320312,0.0766553282737732,80.2074127197266,0.0,606.471252441406,0.0,0.0,0.0,0.443036794662476,0.0,0.0,-0.026647724211216,0.0,0.0,0.0,-0.243061184883118,25.0925006866455,0.0,0.0,0.00106764759402722,0.0,1.66881787776947,0.0,4.0,12.0184459686279,0.00247908150777221,0.0,0.0,0.0,3.96540641784668,0.0,12.0,0.0,0.0,0.0,-0.241999998688698,0.0,0.0,0.0,114.0,0.0,50.0,6.0,0.0,295.869995117188,0.0,1.00509333610535,6.10468912124634,1.10625565052032,237.718978881836,1.08679091930389,0.0,-435.420196533203,0.0,0.0,0.0,2.0,-58.539249420166,0.0,0.0,0.0,51.6152,1.38870048522949,0.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,,6.0,1.0,39.2047996520996,,0.0944031327962875,0.0,0.0,0.226156309247017,,,7.11111111111111,1.0,3.2396694214876,,2.0,10.6616563796997,,9.0,0.320130944252014,3.30192732810974,0.0,,5.65685415267944,0.0,0.0,0.363566845655441,0.0,0.0,0.0,0.111111111111111,-0.300491183996201,6.90631151199341,,0.420354038476944,0.0,-0.0655243545770645,0.0,,7.11111116409302,0.0833333358168602,1.4008,39.9805335998535,0.0,3.23966932296753,0.142258897423744,-33.044261932373,0.0,0.0,0.0,2.0,-7.20554876327515,0.0,,0.0,0.0,8.0,0.117646485567093,76.8942794799805,,,0.120789863169193,0.0,1.0,,69.9869537353516,9.0,7.40144920349121,5.16486310958862,15.9959182739258,40.0,,2.65734648704529,19.2583446502686,0.0,0.231879234313965,57.8448371887207,1.69802534580231,217.020004272461,-0.360495567321777,211.0498046875,,5.26585674285889,1.0724231004715,174.434524536133,4.66280746459961,0.58222097158432,15.8795013427734,,4.16992521286011,11.8500003814697,6.69023466110229,0.347453951835632,0.815545678138733,0.5249342918396,,4.3256983757019,1.06293475627899,0.0,0.117238402366638,,254.719192504883,3.53414583206177,17.0,0.0226804614067078,9.0,2.7127788066864,2.00999999046326,,5.25000238418579,0.0,,0.263501137495041,0.492799282073975,1.73736357688904,2.0,0.768120765686035,0.0,,0.0,1.37377345561981,0.0,2.0,0.0,0.0,0.686886727809906,1.15470051765442,0.5,0.0,0.0,0.0,0.117851130664349,0.63245552778244,,0.0,,1.0,0.0,29.4599990844727,0.0,,1.0,0.0,90.0,0.0,0.0,0.975000023841858,,1.0,,,0.0,0.0,,0.0,0.0277777779847383,0.0,,9.0,0.0237628296017647,,6.0,0.636433184146881,,0.0,,0.0,0.0,,0.526017606258392,0.116758890450001,0.047885574400425,10.5489377975464,5.6135048866272,9.99627590179443,,0.0,1.0,0.0136691089719534,12.3283681869507,29.46,0.901047587394714,0.0,,9.0,10.3283681869507,0.937443673610687,,,4.66418409347534,366.640869140625,6.0,,0.0,1.06903564929962,,,391.148651123047,0.142576977610588,90.4861450195312,,466.898284912109,0.0,0.436047166585922,274.081451416016,1.0,,,0.0,352.550903320312,0.0,37.6082611083984,0.0,137.953765869141,,0.0,0.0,0.205934926867485,0.0,,-0.100861392915249,,0.0,0.0,0.0023791769053787,16.523494720459,6.0,,-0.00613918621093035,,0.0,2.0,0.0,8.8430757522583,-0.0500536113977432,0.200000002980232,,,0.333333343267441,6.0,2.0,0.0,0.0,0.0,0.341699987649918,0.0,,,77.0,0.0,40.0,5.0,1.0,116.074996948242,,0.232675105333328,16.2056560516357,0.208409935235977,120.563659667969,0.169471442699432,,-99.6469268798828,0.0,,,0.0,-21.7287578582764,,4.0,,34.6588,1.56190598011017,,
-InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,1.0,9.0,2.0,84.0824966430664,0.0,1.80138278007507,3.0,0.0,0.322108894586563,0.0,0.0,16.3718820861678,0.0,7.31985731272295,0.0,3.81440443213296,15.4544839859009,0.0,32.0,0.143871799111366,13.8074445724487,0.0,0.0,13.2383785247803,0.0,0.0,0.472507685422897,0.0,4.25141477584839,0.0,0.19047619047619,-0.776972651481628,11.7946586608887,0.0,0.515040934085846,0.0,-0.060331903398037,1.0,0.0,16.3718814849854,0.185395404696465,3.7262,159.944061279297,1.0,7.31985712051392,0.176031038165092,-263.005615234375,0.0,0.0,0.0,3.81440448760986,-20.4223766326904,0.0,0.0,0.0,1.0,6.0,0.278934627771378,82.0837478637695,0.0,0.0,0.277588784694672,0.0,4.0,0.0,178.556396484375,20.0,12.1781301498413,11.2628583908081,34.9688529968262,100.0,0.0,6.21952772140503,41.0455169677734,0.0,0.141083925962448,293.610961914062,4.54209280014038,709.039978027344,-0.325897186994553,306.899200439453,0.0,18.8390827178955,3.13607048988342,504.652740478516,4.82572317123413,2.10910487174988,32.380241394043,0.0,5.32192802429199,11.8500003814697,14.5875759124756,1.41550195217133,0.618129670619965,0.443415850400925,0.0,9.58135223388672,1.23739147186279,0.0,0.714063823223114,0.0,499.724182128906,8.47641754150391,32.0,0.390917837619781,21.0,6.69366836547852,2.77999997138977,0.0,6.19411087036133,1.0,0.0,0.168767645955086,1.50997591018677,5.66093254089355,3.0,0.858916103839874,0.0,0.0,0.0833333358168602,4.58608055114746,0.0,3.0,0.0,0.380039840936661,2.56053900718689,2.52216148376465,0.444444447755814,0.0,0.0833333358168602,0.0,1.71453738212585,1.0433896780014,0.0,0.5,0.0,2.0,0.0,53.310001373291,0.0,0.0,2.0,1.0,747.0,0.0,0.0,3.01500010490417,0.0,0.800000011920929,0.0,1.0,0.0,0.0,0.0,3.0,0.0598527938127518,0.0,0.0,21.0,0.0614234358072281,0.0,12.0,0.527492344379425,0.0,1.0,0.0,0.0,0.0,0.0,0.867387175559998,13.939022064209,0.0556545257568359,29.6216793060303,1.14111566543579,24.1141986846924,1.0,0.0,4.0,0.152728706598282,35.7811508178711,53.31,3.31168484687805,0.0,0.0,21.0,38.0622100830078,5.94178485870361,0.0,0.0,38.7749366760254,1367.17810058594,12.0,0.0,0.0,8.12590408325195,0.0,0.0,1596.19555664062,0.616885542869568,31.9904937744141,0.0,2233.810546875,0.0255155190825462,0.198138728737831,956.701599121094,1.0,0.0,1.0,1.0,2405.55786132812,0.109708048403263,67.481819152832,0.0,2208.69775390625,0.0,0.0170103460550308,0.0,0.283767193555832,0.0,0.0,-0.234181568026543,0.0,0.0,1.0,0.137000605463982,95.7197647094727,10.0,0.0,-0.0358856171369553,0.0,0.0,3.0,0.0,41.5341606140137,0.00192019098903984,0.5,0.0,0.0,1.75078201293945,12.0,7.0,2.37841415405273,2.0,0.0,3.7335000038147,1.0,0.0,0.0,284.0,0.0,100.0,8.0,0.0,273.633993148804,0.0,1.21979415416718,6.4101824760437,1.64333522319794,274.908721923828,1.78433132171631,0.0,-452.048858642578,0.0,0.0,0.0,0.0,-35.1015777587891,0.0,9.0,0.0,78.9475,3.79916429519653,0.0,0.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.0,3.0,0.0,24.7329006195068,0.0,0.261908501386642,3.0,0.0,0.426768273115158,0.0,0.0,5.0,0.0,2.25,0.0,4.0,8.07244873046875,0.0,2.0,0.127557083964348,0.0,0.0,0.0,1.0,0.0,0.0,0.363407015800476,0.0,0.0,0.0,0.0,-0.102739945054054,3.75107359886169,0.0,0.522753715515137,0.0,-0.035135418176651,1.0,0.0,5.0,0.0,2.1489,43.153881072998,0.0,2.25,0.0,-12.2001705169678,0.0,1.0,0.0,4.0,-4.17226314544678,0.0,0.0,2.0,0.0,2.0,0.333332747220993,0.0,0.0,0.0,0.0883190557360649,0.0,0.0,0.0,75.5941925048828,5.0,7.406005859375,4.21124362945557,34.9693794250488,16.0,0.0,1.94332885742188,13.8875513076782,0.0,0.0,21.3714733123779,1.40467715263367,101.01000213623,-0.192226141691208,219.368942260742,0.0,2.67566657066345,0.654653668403625,62.0184898376465,5.41268491744995,0.0,7.76459360122681,0.0,3.32192802429199,11.9985990524292,4.28445720672607,0.0,0.755682706832886,0.548615276813507,0.0,2.27005553245544,1.40470170974731,0.0,0.0,0.0,344.598419189453,1.80209517478943,12.0,0.0,4.0,0.816496610641479,1.78999996185303,0.0,1.88832592964172,0.0,0.0,0.290856301784515,0.40824830532074,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,1.71300005912781,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.636592984199524,0.0,0.0,0.0,0.0,0.0,0.0,0.179973229765892,3.42509055137634,0.022532295435667,12.7127532958984,7.47026538848877,5.95173740386963,0.0,0.0,0.0,0.0698222741484642,5.95173740386963,0.0,0.40824830532074,0.0,0.0,4.0,5.90347480773926,0.0,0.0,0.0,0.0,202.214141845703,0.0,0.0,0.0,0.0,0.0,0.0,177.264175415039,0.288675129413605,94.1394577026367,0.0,156.362060546875,0.0,0.491586685180664,97.4225158691406,1.0,0.0,0.0,1.0,62.833869934082,0.0,19.8722038269043,0.0,0.0,0.0,0.0,0.0,0.0280767232179642,0.0,0.0,-0.0164020527154207,0.0,0.0,0.0,0.00947097409516573,8.47954654693604,0.0,0.0,-0.00710728205740452,0.0,0.0,0.0,0.0,3.93674826622009,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,1.0,1.8507000207901,0.0,0.0,0.0,19.0,0.0,16.0,2.0,2.0,83.496997833252,0.0,0.327326834201813,34.1819496154785,0.0,125.229476928711,0.0,0.0,-35.4040222167969,0.0,0.0,0.0,0.0,-12.1076097488403,0.0,0.0,0.0,25.284,1.6008392572403,0.0,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,,8.0,0.0,41.5252990722656,0.0,0.853930294513702,4.0,0.0,0.257618874311447,,,11.0,0.0,8.1,1.0,6.4,21.295726776123,,10.0,0.238017529249191,6.12046384811401,0.0,,0.0,0.0,4.0,0.14347842335701,0.0,0.0,0.0,0.7,-0.0875513851642609,9.3131217956543,,0.551415205001831,0.0,-0.0162731558084488,0.0,,11.0,0.0,2.57,23.9793910980225,0.0,8.10000038146973,0.0,-14.6323661804199,0.0,0.0,0.0,6.40000009536743,-2.71971440315247,0.0,0.0,4.0,0.0,3.0,0.388100743293762,0.0,0.0,0.0,0.173747673630714,0.0,7.0,0.0,143.149505615234,11.0,7.83963680267334,7.54531621932983,16.0168170928955,40.0,,4.42924308776855,29.0842742919922,0.0,0.0,87.3506774902344,2.74241948127747,674.030029296875,-0.275211304426193,350.158020019531,,4.08706426620483,1.65503239631653,213.668502807617,3.38467359542847,0.874708950519562,9.99736881256104,0.0,4.45943164825439,11.9989995956421,8.52709770202637,0.580877065658569,0.672103881835938,0.584796488285065,,5.34606504440308,1.52431237697601,0.0,0.271750599145889,,408.814025878906,3.55873084068298,29.0,0.111803397536278,10.0,2.509202003479,2.00999999046326,0.0,6.05995559692383,0.0,,0.0736788734793663,0.20412415266037,1.53818440437317,3.0,1.0,0.0,0.0,0.0,1.07014954090118,0.125,3.0,0.0,0.0,0.564968049526215,3.65134453773499,0.5,1.0,0.0,0.0,0.144337564706802,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,188.0,0.0,0.0,2.42499995231628,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.856521606445312,0.0,0.0,0.0,0.0,0.0,,0.52265453338623,1.29960000514984,0.0244545638561249,12.4944448471069,1.35446989536285,11.2458248138428,0.0,0.0,7.0,0.0916910916566849,11.218207359314,32.67,0.492799282073975,0.0,0.0,10.0,11.3289251327515,0.594861328601837,,,10.3289251327515,451.663146972656,0.0,,0.0,0.55258584022522,,0.0,442.697601318359,0.100000001490116,291.502044677734,0.0,445.069641113281,0.0,0.266992032527924,249.460739135742,1.0,0.0,0.0,0.0,412.456115722656,0.0,16.6500625610352,0.0,345.194702148438,,0.0,0.0,0.0583857148885727,0.0,1.0,-0.0322742648422718,0.0,0.0,0.0,0.0289574041962624,43.4914588928223,0.0,0.0,-0.0211941730231047,,0.0,0.0,4.0,21.7628211975098,-0.00434306636452675,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,-1.13999998569489,0.0,0.0,0.0,116.0,0.0,40.0,7.0,2.0,140.10099697113,1.0,0.182246178388596,0.841401398181915,0.207735031843185,58.6559906005859,0.211535513401031,,-35.7922325134277,0.0,0.0,0.0,6.0,-6.65269374847412,,0.0,0.0,47.184,2.39923572540283,0.0,0.0
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,6.0,2.0,25.5970993041992,0.0,0.471582323312759,2.0,0.0,0.135090500116348,0.0,0.0,7.0,0.0,6.0,0.0,6.0,12.8480701446533,0.0,4.0,0.344054639339447,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.229227438569069,0.0,0.0,0.0,0.666666666666667,-0.266531318426132,6.47452116012573,0.0,0.467115014791489,0.0,-0.089909665286541,0.0,0.0,7.0,0.0,-1.0124,37.6253318786621,0.0,6.0,0.0,-43.7483825683594,0.0,0.0,0.0,6.0,-14.7577486038208,0.0,0.0,4.0,0.0,0.0,0.375831097364426,173.30534362793,0.0,0.0,0.0921628996729851,0.0,4.0,0.0,126.514404296875,7.0,5.57821321487427,4.13110256195068,15.9987010955811,22.0,0.0,2.209805727005,16.1139297485352,0.0,0.42776483297348,147.103042602539,1.05958604812622,214.029998779297,-0.41834557056427,312.272064208984,0.0,12.4930667877197,0.471249312162399,363.090423583984,3.68357276916504,0.231161519885063,30.836296081543,0.0,3.80735492706299,11.9964618682861,5.5355339050293,0.0912870913743973,0.780843913555145,0.567366778850555,0.0,3.41421365737915,1.41031289100647,0.0,0.020412415266037,0.0,231.836288452148,2.06066012382507,17.0,0.0,6.0,1.20710682868958,1.57000005245209,0.0,5.12829256057739,0.0,0.0,0.180464118719101,0.0,0.676776707172394,3.0,0.57223516702652,0.0,0.0,0.0,0.353553384542465,0.0,3.0,0.0,0.0,0.176776692271233,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,49.689998626709,0.0,0.0,2.0,2.0,56.0,0.0,0.0,-1.39800000190735,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.770772576332092,0.0,0.0,0.0,0.0,0.0,0.0,0.896206140518188,1.05740094184875,0.0761123821139336,9.32340717315674,6.53928232192993,7.32836771011353,0.0,0.0,4.0,0.0728366300463676,6.32836771011353,49.69,0.0,0.0,0.0,6.0,5.54893827438354,0.0,0.0,0.0,3.66418385505676,170.66926574707,0.0,0.0,0.0,0.0,0.0,0.0,154.852432250977,0.0,219.402481079102,0.0,127.578620910645,0.0,0.338318467140198,471.073364257812,1.0,0.0,2.0,0.0,96.8373794555664,0.0,67.2624435424805,0.0,66.9539566040039,0.0,0.0,0.0,0.371823161840439,0.0,0.0,-0.141223073005676,0.0,0.0,0.0,-0.195368334650993,15.906099319458,0.0,0.0,0.228310003876686,0.0,0.16666667163372,0.0,0.0,7.31632232666016,-0.0316665060818195,0.666666686534882,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,-1.02830004692078,0.0,0.0,0.0,54.0,0.0,22.0,5.0,0.0,96.040997505188,0.0,0.0,11.9376726150513,0.0,92.8695755004883,0.0,0.0,-107.982940673828,0.0,0.0,0.0,4.0,-36.4261474609375,0.0,0.0,0.0,24.9906,0.874646365642548,0.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,,7.0,2.0,45.7897987365723,,0.483025163412094,2.0,0.0,0.172881662845612,,,9.09090909090909,1.0,4.13265306122449,,3.26530612244898,11.158863067627,,11.0,0.327650487422943,3.30192732810974,,,6.29469060897827,0.0,0.0,0.369284301996231,0.0,0.0,0.0,0.0909090909090909,-0.393297582864761,8.48638343811035,,0.437931329011917,0.0,-0.0857692733407021,0.0,,9.09090900421143,0.0833333358168602,2.0001,45.0244140625,0.0,4.13265323638916,0.142258897423744,-47.9521942138672,0.0,1.0,0.0,3.26530623435974,-10.4572849273682,0.0,,1.0,,10.0,0.360117971897125,128.978591918945,,,0.137440055608749,0.0,1.0,,76.8990325927734,11.0,8.32169437408447,6.15104198455811,15.9959192276001,50.0,,3.21579432487488,22.7851371765137,0.0,0.369380563497543,81.8995056152344,2.17541480064392,290.029998779297,-0.360501110553741,220.230392456055,,6.46255207061768,1.14061212539673,234.551208496094,4.69335746765137,0.71400249004364,18.5080413818359,,4.45943164825439,11.8500003814697,8.26758480072021,0.431203037500381,0.922457575798035,0.551906943321228,,5.18154048919678,1.34995627403259,0.0,0.141808107495308,,220.19677734375,4.75544691085815,20.0,0.0676819086074829,11.0,2.94016623497009,2.00999999046326,,6.53621816635132,0.0,,0.205735564231873,0.901047587394714,2.23148417472839,3.0,0.630619466304779,0.0,,0.0,1.74555850028992,0.0,3.0,0.0,0.0,0.788991153240204,0.894427180290222,0.428571432828903,,0.0,,0.532657027244568,1.14471423625946,,0.0,,2.0,0.0,52.8199996948242,0.0,,2.0,1.0,166.0,0.0,0.0,0.61599999666214,,0.75,,,0.0,0.0,,2.0,0.0277777779847383,0.0,,11.0,0.0248451996594667,,6.0,0.630715668201447,,0.0,,0.0,0.0,,0.671728909015656,0.103555239737034,0.0530049987137318,12.9089260101318,4.37834310531616,11.9965543746948,,0.0,1.0,0.0569176711142063,16.0482978820801,52.82,1.05047678947449,0.0,,11.0,12.3286466598511,1.38447082042694,,,9.16246128082275,492.451721191406,6.0,,0.0,1.6854807138443,,,529.390014648438,0.249071195721626,91.2854080200195,,645.596069335938,0.0,0.338392823934555,371.881042480469,1.0,,,1.0,511.763366699219,0.0,48.4565582275391,0.0,331.091003417969,,0.0,0.0,0.186470657587051,0.0,,-0.090660572052002,,0.0,0.0,0.0124858040362597,26.5737457275391,6.0,,-0.00854060240089893,,0.142857149243355,2.0,0.0,13.4553709030151,-0.0379810817539692,0.0,,,0.965489387512207,6.0,4.0,0.0,0.0,0.0,0.321799993515015,0.0,,,115.0,0.0,50.0,6.0,1.0,142.09299659729,,0.259400397539139,11.8632001876831,0.290459334850311,128.94499206543,0.271665543317795,,-137.329833984375,0.0,,,0.0,-29.9485187530518,,4.0,,43.5046,1.46714007854462,,
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,1.0,7.0,2.0,48.0792007446289,0.0,1.02502167224884,3.0,0.0,0.121374286711216,0.0,,13.0,0.0,6.45333333333333,2.0,5.33333333333333,16.4764842987061,,15.0,0.334412544965744,0.0,0.0,0.0,1.5,0.0,0.0,0.395531445741653,0.0,0.0,0.0,0.416666666666667,-0.548230826854706,10.3111553192139,0.0,0.307558238506317,0.0,-0.0836637988686562,1.0,0.0,13.0,0.0,0.8494,68.1338500976562,0.0,6.45333337783813,0.0,-94.4376907348633,0.0,0.0,0.0,5.33333349227905,-14.4118423461914,0.0,0.0,4.0,0.0,6.0,0.367038369178772,105.656814575195,0.0,0.0,0.238308697938919,0.0,5.0,0.0,104.125152587891,13.0,8.6791467666626,8.14001655578613,34.9693794250488,54.0,0.0,4.10362243652344,26.4475154876709,0.0,0.254569619894028,144.323837280273,3.1215512752533,420.070007324219,-0.390926271677017,250.879211425781,,7.24880599975586,1.31169557571411,347.733978271484,3.60582327842712,0.669717490673065,17.4652786254883,0.0,4.70043992996216,11.9985628128052,10.430721282959,0.260017931461334,0.809408783912659,0.606174111366272,0.0,5.98526954650879,1.28077077865601,2.0,0.118283443152905,0.0,309.384155273438,5.26460075378418,25.0,0.0835764557123184,12.0,3.25796985626221,1.35000002384186,0.0,8.03462505340576,0.0,0.0,0.171884596347809,1.11336660385132,2.34114027023315,6.0,0.745430409908295,0.0,0.0,0.0,0.959681570529938,0.142857149243355,6.0,0.333333343267441,0.232307806611061,0.426346361637115,0.63245552778244,0.428571432828903,1.41421353816986,0.0,0.0,0.358304977416992,2.18224716186523,,0.0,0.0,2.0,0.0,85.4899978637695,0.0,0.0,2.0,2.0,272.0,0.0,0.0,0.270999997854233,0.0,0.75,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,12.0,0.0,0.0,0.0,0.604468584060669,0.0,0.0,0.0,1.0,0.0,0.0,0.837830483913422,0.432963997125626,0.0420808531343937,24.1161251068115,0.16216616332531,16.1941165924072,0.0,0.0,5.0,0.0994089990854263,22.7433204650879,85.49,1.82679963111877,0.0,0.0,12.0,22.8540382385254,2.51716542243958,,0.0,25.4611034393311,560.079223632812,0.0,0.0,0.0,2.09006261825562,0.0,0.0,586.116027832031,0.577800571918488,86.7174606323242,0.0,685.151123046875,0.0,0.2820063829422,575.272216796875,1.0,0.0,2.0,1.0,632.646728515625,0.077012374997139,52.1891822814941,0.0,518.903930664062,,0.0,0.0,0.34562623500824,0.0,1.0,-0.202249526977539,0.0,0.0,0.0,0.104724012315273,40.1920585632324,0.0,0.0,-0.127821713685989,,0.577757060527802,0.0,1.0,19.5738945007324,0.0498066768050194,0.0,0.0,0.0,0.965489387512207,0.0,13.0,0.0,0.0,0.0,0.657999992370605,0.0,0.0,0.0,133.0,0.0,54.0,6.0,2.0,197.536995887756,1.0,0.634818494319916,8.59340667724609,0.538956046104431,164.161743164062,0.381697088479996,,-227.53825378418,0.0,0.0,0.0,1.0,-34.7239036560059,0.0,0.0,0.0,49.5606,1.25150907039642,0.0,0.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.0,9.0,1.0,55.1216011047363,0.0,0.444171845912933,2.0,0.0,0.0871206000447273,0.0,,11.0769230769231,0.0,5.671875,1.0,4.1522491349481,17.4476909637451,,14.0,0.411157101392746,4.25141477584839,0.0,0.0,6.74402570724487,0.0,0.0,0.249470084905624,0.0,0.0,0.0,0.230769230769231,-0.272127479314804,14.1742191314697,0.0,0.385739237070084,0.0,-0.0453842133283615,0.0,0.0,11.0769233703613,0.0833333358168602,2.6932,44.3457183837891,0.0,5.671875,0.117851130664349,-48.373291015625,0.0,1.0,0.0,4.15224933624268,-8.06748294830322,0.0,0.0,3.0,0.0,10.0,0.294235527515411,67.5305404663086,0.0,0.0,0.161129385232925,0.0,3.0,0.0,133.413955688477,13.0,8.43958759307861,7.81918334960938,15.9982614517212,58.0,0.0,4.19209384918213,28.9723091125488,0.0,0.160170897841454,145.530883789062,2.58593082427979,520.030029296875,-0.371988624334335,316.435089111328,,6.73136186599731,1.43862783908844,345.174377441406,4.70232963562012,0.970399975776672,15.9656391143799,0.0,4.70043992996216,11.9962491989136,9.68179798126221,0.568886876106262,0.842608034610748,0.539439141750336,0.0,6.21954536437988,1.21941387653351,0.0,0.235598087310791,0.0,354.085021972656,5.30497550964355,26.0,0.141670480370522,13.0,3.46798777580261,2.23000001907349,0.0,12.4951810836792,0.0,0.0,0.200870364904404,0.816496610641479,2.83077645301819,3.0,0.839829087257385,0.0,0.0,0.0,2.06282901763916,0.111111111938953,3.0,0.0,0.0,1.10268676280975,2.45063710212708,0.444444447755814,0.0,0.0,0.0,0.840018510818481,1.61887037754059,,0.0,0.0,1.0,0.0,41.8199996948242,0.0,0.0,1.0,1.0,280.0,0.0,0.0,1.36000001430511,0.0,0.800000011920929,0.0,1.0,0.0,0.0,0.0,2.0,0.0277777779847383,0.0,,13.0,0.0237628296017647,0.0,6.0,0.750529944896698,0.0,0.0,0.0,0.0,0.0,0.0,0.818694651126862,0.40538689494133,0.0378677658736706,14.9089260101318,2.47512078285217,14.3286466598511,0.0,0.0,3.0,0.0313366018235683,18.3803901672363,41.82,1.07524120807648,0.0,0.0,13.0,15.3286466598511,1.62162148952484,,0.0,13.1624612808228,611.956970214844,6.0,0.0,0.0,1.81219387054443,0.0,0.0,656.833068847656,0.242576986551285,211.254623413086,0.0,801.6083984375,0.0,0.319197446107864,459.907562255859,1.0,0.0,1.0,1.0,702.356567382812,0.0,35.1003303527832,0.0,530.594482421875,,0.0,0.0,0.27417328953743,0.0,0.0,-0.143512085080147,0.0,0.0,0.0,0.00628252327442169,42.5561180114746,6.0,0.0,-0.00526176439598203,,0.0,2.0,0.0,21.5283813476562,-0.0343243405222893,0.142857149243355,0.0,0.0,0.965489387512207,6.0,4.0,0.0,0.0,0.0,0.636699974536896,0.0,0.0,0.0,171.0,0.0,58.0,8.0,2.0,166.114995956421,0.0,0.300014048814774,9.68125534057617,0.388213247060776,105.180465698242,0.347315818071365,,-114.733177185059,0.0,0.0,0.0,1.0,-19.1346893310547,0.0,4.0,0.0,53.0088,1.23486649990082,0.0,0.0
-InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,1.0,9.0,1.0,83.5009002685547,0.0,1.63039898872375,0.0,0.0,0.223126247525215,0.0,0.0,17.3553719008264,0.0,6.62993572084481,0.0,3.85484830458061,29.5117263793945,0.0,35.0,0.237147092819214,4.46858263015747,0.0,0.0,11.9949750900269,0.0,3.0,0.466634839773178,0.0,0.0,0.0,0.136363636363636,-0.77327573299408,12.8030776977539,0.0,0.511789679527283,0.0,-0.0805719643831253,1.0,0.0,17.3553714752197,0.136082768440247,2.3888,147.807983398438,0.0,6.62993574142456,0.311449229717255,-244.937408447266,1.0,1.0,0.0,3.85484838485718,-25.521411895752,1.0,1.0,4.0,0.0,13.0,0.379419028759003,161.446792602539,0.0,0.0,0.311654657125473,2.0,3.0,0.0,168.945007324219,21.0,12.3654870986938,13.1282472610474,34.9688529968262,110.0,0.0,7.93219137191772,46.0302734375,0.0,0.286859393119812,279.964263916016,7.21116828918457,1180.06994628906,-0.346611529588699,300.182250976562,0.0,8.35612678527832,4.99806213378906,497.441741943359,4.62834453582764,3.93716096878052,14.847204208374,0.0,5.39231729507446,11.9961957931519,15.7840929031372,2.69904756546021,0.667065978050232,0.512136876583099,0.0,9.7132511138916,1.40334558486938,2.0,1.74055171012878,0.0,401.361328125,9.83087253570557,39.0,0.906793415546417,22.0,7.39726877212524,2.23000001907349,0.0,8.3159761428833,0.0,0.0,0.176587790250778,2.48182725906372,5.84961462020874,4.0,0.713140606880188,0.0,0.0,0.16666667163372,4.41296148300171,0.25,5.0,0.0,0.854316294193268,2.95849251747131,3.00788450241089,0.444444447755814,0.0,0.16666667163372,0.0,1.62857556343079,2.7623987197876,0.0,0.0,0.0,0.0,0.0,83.0599975585938,0.0,0.0,1.0,0.0,888.0,0.0,0.0,1.42700004577637,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,5.0,0.0767608880996704,0.0,0.0,22.0,0.2112747579813,0.0,6.0,0.533365190029144,0.0,0.0,0.0,0.0,0.0,0.0,0.88385671377182,0.0935136377811432,0.0263805780559778,38.2983703613281,0.599772393703461,33.8443412780762,0.0,0.0,3.0,0.1273442953825,48.0654106140137,85.89,5.00266027450562,0.0,0.0,22.0,52.3503837585449,7.12658929824829,0.0,0.0,52.4821090698242,1739.97216796875,6.0,0.0,0.0,9.75466823577881,0.0,0.0,2047.27709960938,1.49243760108948,37.5563735961914,0.0,2948.66162109375,0.0323152802884579,0.197710931301117,932.647644042969,1.0,0.0,1.0,1.0,3016.94311523438,0.248749971389771,60.1937599182129,0.0,2547.84643554688,0.0,0.0269294008612633,0.0,0.429036676883698,0.0,1.0,-0.248921349644661,0.0,0.0,0.0,0.154204249382019,93.5074768066406,5.0,0.0,-0.082136370241642,0.0,1.44224953651428,3.0,1.0,41.9721984863281,0.0356410294771194,0.0,0.0,0.0,4.39421653747559,6.0,2.0,0.0,1.0,0.0,0.30579999089241,2.0,0.0,0.0,311.0,0.0,110.0,8.0,2.0,313.67699432373,3.0,2.53184008598328,6.23868608474731,3.68189668655396,262.625885009766,4.62019157409668,0.0,-435.205871582031,0.0,0.0,0.0,3.0,-45.3465576171875,0.0,3.0,0.0,75.9972,2.85670280456543,0.0,0.0
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,12.0,2.0,43.9956016540527,0.0,1.1329597234726,11.0,0.0,0.354850590229034,0.0,0.0,14.0,0.0,11.0769230769231,0.0,13.0909090909091,25.4417610168457,0.0,11.0,0.144208714365959,15.159595489502,0.0,0.0,2.20812511444092,0.0,7.0,0.20982725918293,0.0,0.0,0.0,0.769230769230769,-0.280593127012253,9.47783851623535,0.0,0.501596033573151,0.0,-0.0500165410339832,0.0,0.0,14.0,0.0,0.489099999999999,44.5836601257324,0.0,11.0769233703613,0.0,-59.6198463439941,1.0,1.0,0.0,13.0909090042114,-10.6274108886719,0.0,0.0,1.0,0.0,3.0,0.480409532785416,89.6111373901367,0.0,0.0,0.278729856014252,0.0,10.0,0.0,167.894271850586,14.0,7.54376935958862,9.00387954711914,15.9982614517212,52.0,0.0,5.68953275680542,37.4002380371094,0.0,0.194403946399689,224.51789855957,3.76084089279175,1114.03002929688,-0.351406753063202,364.232727050781,0.0,8.48319911956787,2.34476637840271,487.072998046875,3.72104740142822,1.48122346401215,18.4035987854004,0.0,4.80735492706299,11.9962329864502,10.6484184265137,0.92238312959671,0.630816161632538,0.506473183631897,0.0,6.77005577087402,1.48847877979279,0.0,0.563835024833679,0.0,371.342132568359,5.01094913482666,37.0,0.336191564798355,13.0,2.88502788543701,2.33999991416931,0.0,4.98166179656982,0.0,0.0,0.193568557500839,0.40824830532074,1.86324608325958,1.0,0.805596053600311,0.0,0.0,0.0,1.19251394271851,0.0,2.0,0.0,0.0,0.754846334457397,0.0,0.5,0.0,0.0,0.0,0.471256941556931,0.0,0.0,0.0,0.0,1.0,0.0,63.3199996948242,0.0,0.0,1.0,0.0,444.0,0.0,0.0,2.89299988746643,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,13.0,0.0,1.0,0.0,0.790172755718231,0.0,0.0,0.0,0.0,0.0,0.0,1.0566645860672,10.5449571609497,0.0399250872433186,15.9089260101318,0.907033026218414,13.8303689956665,0.0,0.0,10.0,0.119537778198719,14.6048383712769,67.77,0.288675129413605,0.0,0.0,13.0,11.8303689956665,0.20412415266037,0.0,0.0,10.8303689956665,602.90673828125,0.0,0.0,0.0,0.144337564706802,0.0,0.0,586.766906738281,0.0645497217774391,267.512145996094,0.0,566.572570800781,0.0,0.247911497950554,616.413330078125,1.0,0.0,1.0,1.0,503.162384033203,0.0,41.4588890075684,0.0,450.078277587891,0.0,0.0,0.0,0.221651524305344,0.0,0.0,-0.105205483734608,0.0,0.0,0.0,-0.000899653183296323,54.6687278747559,0.0,0.0,-0.00447875773534179,0.0,0.5,0.0,9.0,26.2088203430176,-0.000235530198551714,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,-3.24729990959167,0.0,0.0,0.0,239.0,0.0,52.0,11.0,0.0,178.125995635986,1.0,0.0456435456871986,6.45305728912354,0.0322748608887196,96.7205657958984,0.0228217728435993,0.0,-129.340316772461,0.0,0.0,0.0,10.0,-23.0552883148193,0.0,0.0,0.0,57.1356,3.36321663856506,0.0,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,11.0,0.0,74.1860961914062,0.0,1.26984477043152,0.0,0.0,0.168580934405327,0.0,0.0,13.4320987654321,0.0,6.80529300567108,2.0,4.30178326474623,19.6981048583984,0.0,21.0,0.306510835886002,10.268575668335,0.0,0.0,9.12838077545166,0.0,0.0,0.331206530332565,0.0,0.0,0.0,0.166666666666667,-0.330505430698395,14.2033452987671,0.0,0.465939164161682,0.0,-0.0265465322881937,0.0,0.0,13.4320983886719,0.185395404696465,4.168,80.5023040771484,0.0,6.80529308319092,0.179206877946854,-80.3318939208984,0.0,0.0,0.0,4.30178308486938,-6.45233917236328,0.0,0.0,0.0,0.0,15.0,0.376271456480026,7.74598932266235,0.0,0.0,0.103802911937237,0.0,3.0,0.0,162.555404663086,17.0,8.85761833190918,10.0377931594849,14.0050954818726,82.0,0.0,5.49729824066162,37.94189453125,0.0,0.0157116651535034,162.211303710938,3.94637417793274,817.030029296875,-0.280760794878006,329.721069335938,0.0,8.66443824768066,2.40324068069458,329.023101806641,5.974524974823,1.42757225036621,17.5746097564697,0.0,5.08746290206909,11.8500003814697,12.0875759124756,0.882434666156769,0.784281313419342,0.650255501270294,0.0,8.25401973724365,1.49246609210968,0.0,0.400378197431564,0.0,485.262847900391,7.10620880126953,32.0,0.195322379469872,18.0,5.54212856292725,2.67000007629395,0.0,10.5390872955322,0.0,0.0,0.0861977115273476,0.90824830532074,4.09079313278198,3.0,0.984288334846497,0.0,0.0,0.0,3.1776864528656,0.5,3.0,1.0,0.16666667163372,1.94663918018341,2.92057275772095,0.454545468091965,0.365148365497589,0.0,0.0,1.24664199352264,1.39247667789459,0.0,0.0,0.0,0.0,0.0,27.9599990844727,0.0,0.0,0.0,0.0,606.0,0.0,0.0,3.12299990653992,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,3.0,0.0598527938127518,0.0,0.0,18.0,0.0391895808279514,0.0,12.0,0.668793439865112,0.0,0.0,0.0,0.0,0.0,0.0,0.667377710342407,2.83652973175049,0.0356476567685604,18.079963684082,0.20873174071312,19.1909141540527,0.0,0.0,3.0,0.0894046202301979,24.3294811248779,27.96,1.90646553039551,0.0,0.0,18.0,22.6618518829346,2.17398381233215,0.0,0.0,16.1632976531982,958.616821289062,12.0,0.0,0.0,2.34318876266479,0.0,0.0,1057.57214355469,0.447213590145111,166.433334350586,0.0,1328.20788574219,0.0,0.281293779611588,491.965209960938,1.0,0.0,0.0,0.0,1187.27197265625,0.0745356008410454,30.6622848510742,0.0,847.483947753906,0.0,0.0,0.0,0.148796811699867,0.0,1.0,-0.0540534742176533,0.0,0.0,0.0,-0.0284371599555016,87.9062576293945,12.0,0.0,-0.00840331241488457,0.0,0.0,3.0,0.0,41.6584701538086,-0.0181623548269272,0.0,0.0,0.0,0.793700516223907,12.0,3.0,0.0,0.0,0.0,1.68420004844666,0.0,0.0,0.0,305.0,0.0,82.0,10.0,2.0,210.174995422363,0.0,0.732135653495789,2.17889857292175,0.641809463500977,163.287750244141,0.560363829135895,0.0,-162.942092895508,0.0,0.0,0.0,0.0,-13.0876750946045,0.0,9.0,0.0,71.387,2.39441323280334,0.0,0.0
-InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,0.0,8.0,1.0,8.68859958648682,0.0,,0.0,0.0,,0.0,0.0,10.5155555555556,1.0,4.24489795918367,0.0,2.34319526627219,9.68762111663818,0.0,16.0,,1.0,0.0,0.0,3.69772696495056,0.0,0.0,0.210933685302734,0.0,0.0,0.0,0.133333333333333,-0.29626676440239,,0.0,,0.235702261328697,-0.0474937967956066,0.0,0.0,10.5155553817749,0.321975260972977,1.4666,42.3835983276367,0.0,4.24489784240723,0.435857951641083,-59.5298500061035,0.0,0.0,0.0,2.34319519996643,-9.54308414459229,2.0,0.0,2.0,0.0,14.0,,65.2735595703125,0.0,0.0,0.335358798503876,0.0,2.0,0.0,158.549682617188,14.0,7.81094789505005,6.57654809951782,16.0170707702637,72.0,0.0,3.43675565719604,19.8703784942627,0.0,0.145616754889488,222.690841674805,2.28478240966797,142.080001831055,-0.345533668994904,353.703582763672,0.0,8.26089477539062,1.39687383174896,496.794097900391,3.33990859985352,0.8557990193367,18.4289741516113,0.0,4.80735492706299,11.9989995956421,10.1293916702271,0.407811045646667,,,0.0,6.66470384597778,,0.0,0.208117932081223,0.0,382.982269287109,6.25553274154663,17.0,0.0853527933359146,15.0,4.85859775543213,1.24000000953674,0.0,,0.0,0.0,0.115472048521042,1.12200844287872,3.76564860343933,5.0,0.854383230209351,0.0,0.0,0.0,2.46063017845154,0.0,5.0,1.0,0.25,1.74958980083466,0.0,0.5,0.365148365497589,0.0,0.0,0.952015101909637,0.0,0.0,0.0,0.0,1.0,0.0,118.110000610352,0.0,1.0,1.0,0.0,310.0,0.333333343267441,0.0,0.672999978065491,0.0,1.0,0.0,0.0,0.0544331036508083,0.0,0.0,2.0,0.0515597760677338,0.0,0.0,15.0,0.0492051392793655,0.0,10.0,0.789066314697266,0.0,0.0,0.0,0.0,0.0,0.0,1.10828256607056,0.664388000965118,0.0411126278340816,18.9523086547852,0.631870567798615,18.6259365081787,0.0,0.0,2.0,,27.4200954437256,118.11,2.28916168212891,0.0,0.0,15.0,21.4234485626221,2.90863704681396,0.0,0.0,17.874942779541,509.767639160156,10.0,0.0,0.0,3.23302745819092,0.0,2.0,593.039794921875,0.235366374254227,259.151306152344,2.0,812.725158691406,0.0,0.246498793363571,629.597412109375,1.0,0.0,1.0,0.0,582.422119140625,0.0195423923432827,39.7183456420898,0.0,493.169769287109,0.0,0.0,0.0,0.577701210975647,0.0,0.0,-0.360834300518036,0.0,0.0,0.0,-0.0262072198092937,,0.0,0.0,0.301262348890305,0.0,0.595275402069092,4.0,3.0,,-0.287125289440155,1.55976951122284,0.0,0.0,2.52506470680237,10.0,2.0,0.0,0.0,0.0,-0.815100014209747,0.0,0.0,0.0,181.0,1.0,72.0,7.0,0.0,194.08199596405,2.0,0.377327859401703,2.56230211257935,0.413099646568298,94.5522537231445,0.327450573444366,0.0,-132.803298950195,0.0,0.0,0.0,0.0,-21.2893695831299,0.0,2.0,0.0,42.4868,,0.0,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,4.0,2.0,38.0554008483887,0.0,0.0154129872098565,0.0,0.0,0.43301597237587,0.0,0.0,6.125,0.0,2.52,0.0,1.48760330578512,7.42565584182739,0.0,8.0,0.173155784606934,3.96540641784668,0.0,0.0,4.29827976226807,0.0,0.0,0.358156621456146,0.0,0.0,0.0,0.0,-0.289247095584869,5.55160808563232,0.0,0.571077346801758,0.0,-0.0621236488223076,0.0,0.0,6.125,0.0833333358168602,0.851,39.6562347412109,0.0,2.51999998092651,0.16666667163372,-32.0263557434082,0.0,0.0,0.0,1.48760330677032,-6.87852764129639,0.0,0.0,0.0,0.0,8.0,0.372665256261826,58.1980056762695,0.0,0.0,0.0639757141470909,0.0,0.0,0.0,71.0669403076172,8.0,7.88406467437744,4.46410179138184,14.0092792510986,36.0,0.0,2.40470051765442,18.0943431854248,0.0,0.174899607896805,57.3936233520508,1.62891709804535,200.020004272461,-0.334188550710678,213.573974609375,0.0,6.12761783599854,0.996011316776276,172.482238769531,5.67403602600098,0.51089733839035,18.4150295257568,0.0,4.0,11.9935512542725,5.98312759399414,0.286372244358063,0.48931673169136,0.574151933193207,0.0,3.80453038215637,1.51789462566376,0.0,0.0641500279307365,0.0,274.552917480469,3.23902487754822,16.0,0.00925925932824612,8.0,2.54033637046814,1.89999997615814,0.0,3.13226008415222,0.0,0.0,0.153498813509941,0.471404522657394,1.50166130065918,2.0,0.825100421905518,0.0,0.0,0.0,1.02437734603882,0.0,2.0,0.0,0.16666667163372,0.333333343267441,0.0,0.25,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,60.0,0.0,0.0,-0.167999997735023,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.0,0.0277777779847383,0.0,0.0,8.0,0.0320750139653683,2.0,6.0,0.641843378543854,0.0,0.0,0.0,0.0,0.0,0.0,0.518352389335632,0.980099976062775,0.0553417839109898,8.7199764251709,4.56722784042358,8.33237075805664,0.0,0.0,0.0,0.00277631031349301,10.664740562439,52.04,1.13807117938995,0.0,0.0,8.0,9.02472877502441,1.04044008255005,0.0,0.0,2.33237051963806,377.296203613281,6.0,0.0,0.0,1.13807117938995,0.0,0.0,401.463745117188,0.16666667163372,94.3970413208008,0.0,480.260833740234,0.0,0.372716456651688,268.7294921875,1.0,0.0,0.0,0.0,343.092742919922,0.0277777779847383,39.0867309570312,0.0,75.6475601196289,0.0,0.0,0.333333343267441,0.0339698940515518,0.0,0.0,-0.007046930026263,0.0,0.0,0.0,-0.0167579539120197,13.2827434539795,6.0,0.0,0.007046930026263,0.0,0.0,2.0,0.0,7.61507940292358,-0.000226993244723417,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,-0.990000009536743,0.0,0.0,0.0,54.0,0.0,36.0,3.0,0.0,100.079998016357,0.0,0.288675129413605,7.76102590560913,0.222222223877907,119.176940917969,0.19245009124279,0.0,-96.2472381591797,0.0,0.0,0.0,0.0,-20.6717014312744,0.0,4.0,0.0,35.2668,2.4039351940155,0.0,0.0
-InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,0.0,8.0,0.0,114.469596862793,0.0,3.48651432991028,7.0,0.0,0.340933263301849,0.0,0.0,22.2908093278464,0.0,10.518626734843,0.0,5.51770095793419,38.7434158325195,0.0,43.0,0.0625896528363228,18.9434337615967,0.0,0.0,17.9223556518555,0.0,1.0,0.257540702819824,0.0,4.94730091094971,0.0,0.333333333333333,-0.448776870965958,14.39040184021,0.0,0.414465188980103,0.0,-0.0249756760895252,0.0,0.0,22.2908096313477,0.20412415266037,3.2375,121.570281982422,0.0,10.518627166748,0.102062076330185,-211.84196472168,0.0,1.0,0.0,5.51770114898682,-11.7895927429199,0.0,0.0,3.0,1.0,6.0,0.278701692819595,38.4130210876465,0.0,0.0,0.258716732263565,0.0,9.0,0.0,350.472686767578,26.0,14.6595668792725,16.6061267852783,15.9959268569946,128.0,0.0,9.36112594604492,63.8545837402344,0.0,0.0559097714722157,610.715209960938,7.22648334503174,2714.03002929688,-0.311485946178436,510.109497070312,0.0,15.4433641433716,5.30542707443237,888.889892578125,4.36907863616943,3.75798892974854,22.4776630401611,0.0,5.70043992996216,11.8500003814697,19.1564903259277,2.87208461761475,0.747982442378998,0.409966439008713,0.0,12.4127569198608,1.10313332080841,2.0,1.61739206314087,0.0,648.640808105469,10.9423856735229,57.0,0.896752774715424,27.0,8.55290412902832,3.66000008583069,0.0,5.99772119522095,0.0,0.0,0.148414939641953,1.86007499694824,6.90863037109375,2.0,0.944090247154236,0.0,0.0,0.0680413842201233,6.07832908630371,1.96161246299744,2.0,0.0,0.733593225479126,3.75096321105957,10.4634714126587,0.5,0.0,0.102062076330185,0.0,2.57867336273193,6.55764675140381,0.0,1.40244388580322,0.0,1.0,0.0,29.5400009155273,0.0,0.0,1.0,0.0,1436.0,0.0,0.0,4.98299980163574,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0641500279307365,0.0,0.0,27.0,0.0320750139653683,0.0,12.0,0.742459297180176,0.0,0.0,0.0,1.0,0.0,0.0,1.29377043247223,3.83611392974854,0.0327160134911537,27.9089260101318,0.247374847531319,28.4948310852051,0.0,0.0,9.0,0.242280527949333,39.4352073669434,30.74,4.4484715461731,0.0,0.0,27.0,44.8266448974609,7.1388635635376,0.0,0.0,53.8232002258301,2040.91125488281,12.0,0.0,1.0,11.5645866394043,0.0,0.0,2404.97509765625,1.13878762722015,333.165161132812,0.0,3439.95874023438,0.0510310381650925,0.1786098331213,1197.22375488281,1.0,0.0,0.0,1.0,4062.88598632812,0.437412559986115,39.6372985839844,0.0,4307.9072265625,0.0,0.0487520806491375,0.0,0.365134090185165,0.0,1.0,-0.21440914273262,0.0,0.0,0.0,0.0363821424543858,184.426330566406,10.0,0.0,0.00131367926951498,0.0,0.0,2.0,4.0,67.4423828125,-0.0419769361615181,0.5,0.0,0.0,3.51675915718079,12.0,14.0,3.49413561820984,2.0,0.0,1.95860004425049,0.0,0.0,0.0,337.0,0.0,128.0,7.0,5.0,322.257991790771,1.0,2.78597950935364,0.0305196307599545,3.80039072036743,176.9443359375,5.31056833267212,0.0,-308.333862304688,0.0,0.0,0.0,2.0,-17.1596336364746,0.0,10.0,0.0,108.5327,4.90616703033447,0.0,0.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,5.0,2.0,36.1146011352539,0.0,0.930290102958679,3.0,0.0,0.281515568494797,0.0,,10.0,0.0,4.7603305785124,1.0,4.48,13.6432771682739,,10.0,0.173548206686974,0.0,0.0,0.0,1.41421353816986,0.0,2.0,0.337056964635849,0.0,0.0,0.0,0.444444444444444,-0.32957997918129,6.05052995681763,0.0,0.394298076629639,0.0,-0.0645515322685242,0.0,,10.0,0.0,1.1186,45.9380378723145,0.0,4.76033067703247,0.0,-44.9189872741699,0.0,0.0,0.0,4.48000001907349,-8.79783344268799,0.0,0.0,3.0,0.0,6.0,0.466405034065247,83.9955596923828,0.0,0.0,0.253991484642029,0.0,4.0,0.0,90.3535766601562,10.0,7.70458602905273,6.03434610366821,15.9982604980469,40.0,0.0,2.95896434783936,21.0387229919434,0.0,0.227521136403084,88.3492584228516,2.38121271133423,310.049987792969,-0.355057150125504,244.743286132812,,5.53173494338989,0.88113397359848,239.314117431641,3.37362122535706,0.504345059394836,14.9839658737183,0.0,4.32192802429199,11.9963998794556,8.14626407623291,0.239603415131569,0.808403134346008,0.469172567129135,,4.57458591461182,1.32987570762634,1.0,0.0,0.0,285.181396484375,4.04189395904541,21.0,0.0,9.0,2.24134039878845,1.46000003814697,0.0,3.41692137718201,0.0,,0.238686218857765,0.90824830532074,1.5157356262207,5.0,0.772478878498077,0.0,0.0,0.0,0.877664387226105,0.5,5.0,0.0,0.16666667163372,0.0,1.0,0.400000005960464,1.0,0.0,0.0,0.0,2.0,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,127.0,0.0,0.0,0.929000020027161,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.662943065166473,0.0,0.0,0.0,1.0,0.0,0.0,0.648236930370331,0.823556244373322,0.040587492287159,12.6289024353027,0.36030524969101,10.744101524353,1.0,0.0,4.0,0.153753504157066,13.5189418792725,76.75,1.30333185195923,0.0,0.0,9.0,12.5744714736938,1.48899304866791,,0.0,11.4906749725342,370.547027587891,0.0,0.0,0.0,1.64746475219727,0.0,0.0,377.6416015625,0.528958976268768,120.309631347656,0.0,427.261840820312,0.0,0.342060387134552,360.987457275391,1.0,0.0,1.0,1.0,349.820404052734,0.0158113874495029,38.8149032592773,0.0,266.973541259766,,0.0,0.0,0.157751485705376,0.333333343267441,1.0,-0.112928420305252,0.0,0.5,0.0,0.091986671090126,22.0483283996582,0.0,0.0,-0.0836131647229195,,0.25,0.0,0.0,10.5834131240845,0.0268922243267298,0.0,0.0,0.0,0.333333343267441,0.0,10.0,0.0,0.0,0.0,0.907500028610229,1.0,0.0,0.0,72.0,0.0,40.0,4.0,2.0,134.073997497559,1.0,0.376960664987564,9.08881187438965,0.366807729005814,124.433654785156,0.327708035707474,,-121.673332214355,0.0,0.0,0.0,1.0,-23.8309383392334,0.0,0.0,0.0,37.6945,1.70331835746765,0.0,0.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,4.0,0.0,7.91300010681152,0.0,,0.0,0.0,,0.0,0.0,5.14285714285714,0.0,2.34375,0.0,1.18518518518519,7.24682807922363,0.0,4.0,,3.30192732810974,0.0,0.0,2.82842707633972,0.0,0.0,,0.0,0.0,0.0,0.142857142857143,,,0.0,,0.144337564706802,,0.0,0.0,5.14285707473755,0.102062076330185,1.0921,,0.0,2.34375,0.102062076330185,,0.0,1.0,0.0,1.1851851940155,,1.0,0.0,1.0,0.0,7.0,,,0.0,0.0,0.203258097171783,0.0,1.0,0.0,,7.0,6.5589337348938,3.62589764595032,16.0007247924805,30.0,0.0,1.91954565048218,13.0711717605591,0.0,,,1.13327074050903,79.0199966430664,-0.39732152223587,,0.0,,0.659336924552917,,3.51624727249146,0.358319312334061,,0.0,3.80735492706299,11.9939661026001,5.11288404464722,0.084078885614872,,,0.0,3.4318516254425,,0.0,0.0185185186564922,0.0,,2.55873084068298,11.0,0.0,7.0,2.05209517478943,1.78999996185303,0.0,,0.0,0.0,,0.20412415266037,1.41861128807068,1.0,,0.0,0.0,0.0,0.492799282073975,0.0,2.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.2099990844727,0.0,0.0,0.0,0.0,43.0,0.0,0.0,1.057000041008,0.0,1.0,0.0,0.0,0.039283711463213,0.0,0.0,1.0,0.0226804614067078,0.0,0.0,7.0,0.00925925932824612,0.0,5.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.120062246918678,,8.54893779754639,,7.99627590179443,0.0,0.0,1.0,,9.32836818695068,30.21,0.492799282073975,0.0,0.0,7.0,5.10656118392944,0.594861328601837,0.0,0.0,2.66418385505676,216.849029541016,5.0,0.0,0.0,0.20412415266037,0.0,0.0,229.107192993164,0.0680413842201233,,1.0,260.798461914062,0.0,,,1.0,0.0,0.0,0.0,100.654312133789,0.0,,0.0,39.8707580566406,0.0,0.0,0.0,0.315179973840714,0.0,0.0,-0.123790875077248,0.0,0.0,0.0,-0.113162949681282,,0.0,0.0,0.13036136329174,0.0,0.0,1.0,3.0,,-0.0509975180029869,0.333333343267441,0.0,0.0,0.0,5.0,2.0,0.0,0.0,1.0,-0.346500009298325,0.0,0.0,0.0,44.0,0.0,30.0,3.0,0.0,92.0529975891113,1.0,0.106345199048519,,0.100116394460201,,0.0185185186564922,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,24.0955,,0.0,0.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,2.0,11.0,2.0,81.6709976196289,0.0,1.03798806667328,3.0,0.0,0.184056773781776,0.0,0.0,17.0526315789474,0.0,9.03125,0.0,5.87755102040816,22.795726776123,0.0,25.0,0.30776983499527,11.577112197876,0.0,0.0,10.9631490707397,0.0,0.0,0.38536873459816,0.0,0.0,0.0,0.421052631578947,-0.685645520687103,14.3665914535522,0.0,0.524708032608032,0.0,-0.0740018412470818,2.0,0.0,17.0526313781738,0.0833333358168602,-0.1265,147.430816650391,0.0,9.03125,0.107038088142872,-262.307922363281,1.0,1.0,0.0,5.87755107879639,-28.310941696167,0.0,0.0,4.0,0.0,7.0,0.483353853225708,105.05290222168,0.0,0.0,0.295597225427628,0.0,8.0,0.0,235.139953613281,19.0,10.3184604644775,12.0700979232788,34.9698524475098,86.0,0.0,7.09253787994385,43.046272277832,0.0,0.169844761490822,418.359436035156,4.93624353408813,1027.06005859375,-0.349701702594757,380.163604736328,0.0,17.2987613677979,3.12122869491577,676.384582519531,4.10146331787109,2.16621041297913,27.9678516387939,0.0,5.24792766571045,11.9962062835693,14.2507123947144,1.44670987129211,0.818179786205292,0.652513325214386,0.0,9.07891750335693,1.66057527065277,1.0,0.788060188293457,0.0,513.470153808594,7.5752387046814,37.0,0.385311663150787,19.0,5.72019958496094,2.23000001907349,0.0,10.6843357086182,0.0,0.0,0.155233219265938,1.10649311542511,4.05061149597168,2.0,0.830155253410339,0.0,0.0,0.0,3.19717860221863,0.0,3.0,0.0,0.319035589694977,1.93070554733276,0.0,0.454545468091965,0.0,0.0,0.0,1.21269464492798,0.0,0.0,0.0,0.0,1.0,0.0,66.5599975585938,0.0,0.0,1.0,0.0,804.0,0.0,0.0,-0.565999984741211,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,4.0,0.0277777779847383,0.0,0.0,19.0,0.0320644564926624,1.0,6.0,0.614631235599518,0.0,0.0,0.0,0.0,0.0,0.0,1.09354782104492,1.50013506412506,0.045217152684927,36.6944198608398,0.73228132724762,24.2323989868164,0.0,0.0,8.0,0.0722501277923584,30.3392391204834,71.01,2.52585816383362,0.0,0.0,19.0,32.1542167663574,2.76043796539307,0.0,0.0,31.9696884155273,1175.71276855469,6.0,0.0,0.0,3.69580769538879,0.0,0.0,1289.5498046875,0.474745899438858,141.804153442383,0.0,1617.03442382812,0.0,0.185648679733276,1100.47216796875,1.0,0.0,1.0,1.0,1647.79052734375,0.0587843731045723,73.7397003173828,0.0,1444.73779296875,0.0,0.0,0.0,0.423909604549408,0.0,1.0,-0.160487040877342,0.0,0.142857149243355,0.0,-0.164350301027298,85.7792739868164,5.0,0.0,0.148728415369987,0.0,0.5,2.0,2.0,42.0871810913086,0.00216780556365848,0.0,0.0,0.0,2.10257887840271,6.0,7.0,0.0,1.0,0.0,1.22479999065399,0.0,0.0,0.0,317.0,0.0,86.0,10.0,0.0,287.06099319458,1.0,0.910252571105957,3.98644590377808,1.15270662307739,238.359451293945,1.29520225524902,0.0,-424.087554931641,0.0,0.0,0.0,5.0,-45.7718467712402,0.0,4.0,0.0,78.3026,2.64426851272583,0.0,0.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,4.0,0.0,42.6464004516602,0.0,0.993223190307617,0.0,0.0,0.285629451274872,0.0,0.0,8.1,0.0,2.56,0.0,2.28571428571429,16.2628974914551,0.0,11.0,0.16998291015625,1.5,0.0,0.0,4.1601676940918,0.0,3.0,0.249256014823914,0.0,2.0800838470459,0.0,0.0,-0.148542150855064,6.43307018280029,0.0,0.40325528383255,0.0,-0.0417492911219597,0.0,0.0,8.10000038146973,0.0589255653321743,2.3218,36.9206695556641,0.0,2.55999994277954,0.235702261328697,-22.0025825500488,0.0,0.0,0.0,2.28571438789368,-6.18405055999756,0.0,0.0,3.0,1.0,4.0,0.346178650856018,47.5312232971191,0.0,0.0,0.155949324369431,0.0,0.0,0.0,111.202819824219,10.0,9.56506633758545,6.8998122215271,15.9949169158936,50.0,0.0,3.69568800926208,25.9771022796631,0.0,0.123500026762486,66.2704467773438,3.97477006912231,486.010009765625,-0.294357568025589,288.937438964844,0.0,3.52764582633972,1.81756365299225,172.189987182617,4.75880908966064,1.66589295864105,9.16585540771484,0.0,4.32192802429199,11.8999996185303,7.77602100372314,0.580510377883911,0.649446964263916,0.494077652692795,0.0,4.49480056762695,1.24351155757904,0.0,0.415213376283646,0.0,337.3369140625,5.01850748062134,24.0,0.0,10.0,2.60683298110962,2.33999991416931,0.0,3.60237288475037,0.0,0.0,0.261582762002945,1.78445708751678,2.82353281974792,1.0,0.876499950885773,0.0,0.0,0.25,1.02022004127502,0.944940805435181,1.0,0.0,0.0,0.888071179389954,3.57165241241455,0.25,0.0,0.0,0.0,0.0,2.40187382698059,0.0,2.0800838470459,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,109.0,0.0,0.0,1.98199999332428,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1.0,0.0360843911767006,0.0,0.0,10.0,0.122984565794468,0.0,0.0,0.750743985176086,0.0,0.0,0.0,0.0,0.0,0.0,0.447399944067001,3.79821109771729,0.0238155741244555,10.7744693756104,0.641661167144775,10.3320922851562,0.0,0.0,0.0,0.154393345117569,15.6641836166382,17.07,1.60760700702667,0.0,0.0,10.0,11.6641836166382,3.65504050254822,0.0,0.0,10.3283681869507,578.768005371094,0.0,0.0,1.0,3.25038290023804,0.0,0.0,642.936950683594,1.49456429481506,193.006744384766,0.0,873.716613769531,0.25,0.49388512969017,229.359130859375,1.0,0.0,0.0,2.0,624.490844726562,0.0,25.2338275909424,0.0,376.789611816406,0.0,0.0,0.0,0.124263778328896,0.0,0.0,-0.0354303121566772,0.0,0.0,0.0,-0.0288949124515057,25.0297298431396,2.0,0.0,0.0151210743933916,0.0,0.0,0.0,2.0,12.0222501754761,-0.0129277408123016,0.0,0.0,0.0,0.5,0.0,0.0,1.0,1.0,1.0,1.94889998435974,0.0,0.0,0.0,70.0,0.0,50.0,3.0,3.0,124.097996711731,1.0,1.14101088047028,23.4749660491943,2.11472511291504,95.9307022094727,1.65225005149841,0.0,-57.1691436767578,0.0,0.0,0.0,2.0,-16.0679721832275,0.0,0.0,0.0,41.779,1.8374742269516,0.0,0.0
-InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0,13.0,3.0,113.709701538086,0.0,2.71760058403015,0.0,0.0,0.370815575122833,0.0,0.0,24.638671875,1.0,9.0944,2.0,5.50676378772112,33.9497261047363,0.0,53.0,0.10772443562746,3.48769187927246,0.0,0.0,17.4492378234863,0.0,0.0,0.481194794178009,0.0,0.0,0.0,0.125,-1.19159233570099,17.8532867431641,0.0,0.413260370492935,0.0,-0.0812639445066452,0.0,0.0,24.638671875,0.168957859277725,5.8558,283.864471435547,0.0,9.09440040588379,0.491633713245392,-702.939270019531,2.0,0.0,0.0,5.50676393508911,-47.9388961791992,0.0,2.0,3.0,0.0,27.0,0.492454946041107,200.199142456055,0.0,0.0,0.317825496196747,4.0,4.0,0.0,306.051452636719,30.0,11.9645519256592,17.0673828125,31.9735279083252,164.0,0.0,10.1495666503906,59.0562744140625,0.0,0.260655671358109,757.881408691406,8.40797328948975,1630.10998535156,-0.357075423002243,398.473449707031,0.0,34.0351409912109,5.63296222686768,986.747802734375,6.39494514465332,3.58156704902649,44.3131370544434,0.0,5.90689039230347,11.9989995956421,22.4303569793701,2.51046848297119,0.510628998279572,0.573424816131592,0.0,13.7857303619385,1.47914016246796,0.0,1.50457644462585,0.0,567.860717773438,14.7718133926392,48.0,0.92621511220932,32.0,10.860032081604,2.33999991416931,0.0,8.51540946960449,0.0,0.0,0.120115883648396,4.49929523468018,8.51923656463623,7.0,0.739344358444214,0.0,0.0,0.577350258827209,6.93633079528809,0.766309440135956,9.0,1.0,1.34128963947296,4.97932291030884,3.15662884712219,0.461538463830948,0.0,0.262188702821732,2.0,3.83591842651367,6.50509548187256,0.0,0.0,0.0,1.0,0.0,170.449996948242,0.0,0.0,3.0,0.0,2399.0,0.0,0.0,2.15599989891052,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,8.0,0.0629317909479141,0.0,0.0,32.0,0.171208724379539,0.0,17.0,0.518805205821991,0.0,0.0,0.0,0.0,0.0,0.0,1.28472781181335,1.58030045032501,0.0576949007809162,48.3967666625977,4.06537294387817,51.7024192810059,0.0,0.0,4.0,0.152218505740166,64.9798049926758,176.11,7.44308948516846,0.0,0.0,32.0,69.1001434326172,10.3020887374878,0.0,0.0,66.1468048095703,2426.29956054688,16.0,0.0,0.0,14.6900253295898,0.0,0.0,2875.71923828125,1.62494599819183,28.8870677947998,0.0,4276.69189453125,0.0646305605769157,0.144153594970703,1901.96203613281,1.0,0.0,3.0,0.0,4469.6083984375,0.344697833061218,106.728706359863,0.0,3942.80078125,0.0,0.0201003775000572,0.0,0.543857991695404,0.0,0.0,-0.212716683745384,0.0,0.0,0.0,0.000404077698476613,268.563415527344,11.0,0.0,-0.113961592316628,0.0,4.30676078796387,8.0,0.0,97.5071105957031,0.0560646504163742,0.0,0.0,0.0,12.5511426925659,17.0,3.0,0.0,5.0,0.0,1.25709998607635,0.0,0.0,0.0,637.0,0.0,164.0,12.0,3.0,432.34999370575,4.0,2.81330037117004,1.62160563468933,3.07616209983826,369.586395263672,3.81333756446838,0.0,-915.214172363281,0.0,0.0,0.0,0.0,-62.4155731201172,0.0,6.0,0.0,106.4566,6.62027645111084,0.0,0.0
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,6.0,6.0,2.0,71.7750015258789,0.0,1.41030502319336,0.0,0.0,0.334731340408325,0.0,0.0,15.39,0.0,4.01388888888889,0.0,1.36979785969084,8.80882835388184,0.0,46.0,0.103398159146309,0.0,0.0,0.0,0.0,0.0,0.0,0.848227441310883,0.0,0.0,0.0,0.1,-1.72541677951813,7.26694965362549,0.0,0.534965038299561,0.0833333358168602,-0.165737599134445,6.0,0.0,15.3900003433228,0.588782012462616,0.5641,211.621566772461,0.0,4.01388883590698,2.0444324016571,-430.46875,2.0,2.0,0.0,1.36979782581329,-41.3493461608887,0.0,0.0,0.0,3.0,3.0,0.386767625808716,215.734909057617,0.0,0.0,0.267359584569931,0.0,2.0,0.0,37.8652610778809,19.0,15.1798362731934,13.168984413147,34.9739608764648,112.0,0.0,6.99517583847046,34.7951736450195,0.0,0.431913316249847,77.0233917236328,7.53335857391357,234.100006103516,-0.332215249538422,75.8083648681641,0.0,7.48882484436035,7.72673320770264,154.205139160156,5.2109375,5.53736019134521,14.9930458068848,0.0,5.24792766571045,11.9985370635986,14.9641017913818,3.75348925590515,0.737203598022461,0.411145627498627,0.0,8.45213508605957,1.33287823200226,2.0,2.00239324569702,0.0,283.751647949219,9.30733489990234,23.0,0.71689248085022,20.0,8.54344654083252,1.35000002384186,0.0,3.42416882514954,0.0,0.0,0.13060587644577,3.01980042457581,7.15808343887329,2.0,0.568086683750153,0.0,0.0,0.291666656732559,5.76642847061157,0.0,4.0,0.0,2.50982856750488,3.09830212593079,0.0,0.333333343267441,0.0,0.857122421264648,0.0,1.31312894821167,0.0,0.0,0.0,0.0,0.0,0.0,74.5999984741211,0.0,0.0,2.0,0.0,540.0,0.0,0.0,1.2849999666214,0.0,0.5,0.0,0.0,0.0729166641831398,0.0,0.0,4.0,0.54183828830719,2.38110160827637,0.0,20.0,1.89923989772797,0.0,0.0,0.15177258849144,0.0,0.0,0.0,0.0,0.0,0.0,0.308727294206619,5.96531772613525,0.0300169140100479,68.374397277832,1.15417337417603,33.0387916564941,0.0,0.0,2.0,0.194071114063263,73.9143829345703,80.26,9.0721492767334,0.0,0.0,20.0,145.584228515625,16.669075012207,0.0,0.0,129.548065185547,2100.45629882812,0.0,0.0,0.0,29.0289497375488,0.0,0.0,2755.24291992188,2.56434440612793,-347.869842529297,0.0,4812.90283203125,0.324377715587616,0.162827834486961,1016.02758789062,1.0,0.0,2.0,4.0,4915.38671875,2.61752843856812,97.7767486572266,0.0,2932.30615234375,0.0,1.0214809179306,0.0,0.657990097999573,0.0,0.0,-0.121664300560951,0.0,0.0,0.0,0.114036560058594,35.6025390625,2.0,0.0,-0.171507894992828,0.0,1.62865054607391,0.0,1.0,16.5888633728027,-0.719654262065887,0.0,0.0,0.0,7.18623638153076,0.0,3.0,9.59415340423584,0.0,0.0,2.4423999786377,4.0,0.0,0.0,188.0,0.0,112.0,5.0,0.0,384.812990188599,2.0,8.7282886505127,5.1333270072937,14.6585521697998,423.678192138672,22.8885707855225,0.0,-861.822448730469,0.0,0.0,0.0,0.0,-82.7836990356445,0.0,0.0,0.0,68.704,2.43247580528259,0.0,0.0
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,8.0,2.0,39.3918991088867,0.0,0.953942775726318,6.0,0.0,0.0962413549423218,,,12.0,0.0,7.63888888888889,1.0,6.25,18.0161056518555,,12.0,0.363569766283035,5.67623996734619,0.0,,1.34123075008392,0.0,4.0,0.301969438791275,0.0,0.0,0.0,0.636363636363636,-0.328564077615738,11.1356515884399,0.0,0.389111369848251,0.0,-0.0656018033623695,0.0,,12.0,0.0,2.0429,52.0257377624512,0.0,7.63888883590698,0.0,-56.6076774597168,0.0,0.0,0.0,6.25,-11.3024091720581,0.0,0.0,2.0,0.0,6.0,0.526333093643188,85.7254257202148,0.0,0.0,0.253991901874542,0.0,7.0,0.0,120.262351989746,12.0,7.66523551940918,7.28542280197144,15.9982614517212,46.0,0.0,4.10312223434448,27.2258949279785,0.0,0.206529453396797,130.853927612305,2.58905863761902,544.049987792969,-0.355061531066895,289.735748291016,,6.14938306808472,1.56651949882507,315.2529296875,3.36379647254944,0.873744070529938,14.8150768280029,0.0,4.58496236801147,11.996319770813,9.39734077453613,0.465486645698547,0.709003686904907,0.583995580673218,,5.71874380111694,1.49943995475769,0.0,0.227304011583328,,329.3505859375,4.26168012619019,27.0,0.126759469509125,11.0,2.89565467834473,1.67999994754791,0.0,9.10999870300293,0.0,,0.214491844177246,0.5,1.84216499328613,5.0,0.793470561504364,0.0,0.0,0.0,0.84427398443222,0.0,5.0,0.0,0.16666667163372,0.501885175704956,1.91925978660583,0.5,1.0,0.0,0.0,0.321114271879196,0.142857149243355,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,241.0,0.0,0.0,2.33899998664856,,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,11.0,0.0,0.0,0.0,0.698030531406403,0.0,0.0,0.0,1.0,0.0,,0.759506523609161,0.586909234523773,0.0356924422085285,14.6289024353027,0.809457540512085,12.744101524353,1.0,0.0,7.0,0.0856656432151794,14.5189418792725,76.75,1.08925569057465,0.0,0.0,11.0,14.4082860946655,1.17258894443512,,,12.4906749725342,469.340362548828,0.0,0.0,0.0,0.71129447221756,,0.0,469.53076171875,0.120710678398609,164.395462036133,0.0,492.973571777344,0.0,0.307399660348892,451.632019042969,1.0,0.0,1.0,1.0,452.365234375,0.0158113874495029,42.0448112487793,0.0,355.061614990234,,0.0,0.0,0.157817542552948,0.333333343267441,1.0,-0.112798593938351,0.0,0.5,0.0,0.0917155593633652,39.9253082275391,0.0,0.0,-0.0830141082406044,,0.25,0.0,4.0,19.4760456085205,0.0257975775748491,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,-0.766099989414215,0.0,0.0,0.0,139.0,0.0,46.0,7.0,1.0,158.095996856689,1.0,0.203561648726463,10.3652019500732,0.164600849151611,125.340270996094,0.10823579877615,,-136.379058837891,0.0,0.0,0.0,5.0,-27.2297344207764,0.0,0.0,0.0,46.9985,1.07171022891998,0.0,0.0
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.0,10.0,3.0,47.9440994262695,0.0,1.39449977874756,5.0,0.0,0.202221393585205,0.0,0.0,15.0,0.0,8.18685121107266,2.0,6.9757785467128,18.5408973693848,0.0,17.0,0.232547327876091,2.38110160827637,0.0,0.0,3.63971734046936,0.0,0.0,0.394261330366135,0.0,0.0,0.0,0.5,-0.702621936798096,9.03277778625488,0.0,0.464280426502228,0.0,-0.103098750114441,0.0,0.0,15.0,0.0,-2.3458,94.3090362548828,0.0,8.18685150146484,0.0,-168.070251464844,1.0,1.0,0.0,6.97577857971191,-24.6616725921631,0.0,0.0,1.0,0.0,6.0,0.360776036977768,208.562591552734,0.0,0.0,0.295271992683411,0.0,7.0,0.0,144.89533996582,15.0,7.8368878364563,8.32858562469482,15.9992923736572,62.0,0.0,4.2748236656189,29.2631015777588,0.0,0.42643404006958,258.221252441406,2.87393641471863,574.080017089844,-0.349744528532028,296.257843017578,0.0,13.4792060852051,1.65558159351349,527.9677734375,3.21732497215271,0.75258082151413,27.5600337982178,0.0,4.90689039230347,11.996319770813,11.8449354171753,0.387283235788345,0.736966729164124,0.523302257061005,0.0,6.98526954650879,1.34835875034332,1.0,0.18934066593647,0.0,280.522644042969,5.86857414245605,29.0,0.0995018929243088,14.0,4.32235813140869,1.35000002384186,0.0,5.81165742874146,0.0,0.0,0.154790803790092,1.04044008255005,1.95284569263458,6.0,0.57356595993042,0.0,0.0,0.0,1.09341299533844,0.0,7.0,0.333333343267441,0.402368932962418,0.655150592327118,0.608220219612122,0.5,1.41421353816986,0.0,0.0,0.444619983434677,0.622369885444641,0.0,0.0,0.0,2.0,0.0,128.580001831055,0.0,0.0,2.0,1.0,460.0,0.0,0.0,-3.08800005912781,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,14.0,0.0,1.0,0.0,0.605738699436188,0.0,0.0,0.0,1.0,0.0,0.0,1.07950043678284,2.28040194511414,0.0563501641154289,19.5378284454346,1.69405090808868,16.7406558990479,0.0,0.0,7.0,0.154382154345512,21.2899646759033,133.03,2.41421365737915,0.0,0.0,14.0,21.6776790618896,1.70710682868958,0.0,0.0,14.9889516830444,575.878845214844,0.0,0.0,0.0,1.49162459373474,0.0,0.0,595.547302246094,0.315277129411697,103.430450439453,0.0,673.410461425781,0.0,0.18759723007679,871.609802246094,1.0,0.0,2.0,2.0,619.081665039062,0.0415165759623051,77.9841156005859,0.0,465.187927246094,0.0,0.0,0.0,0.45179757475853,0.31622776389122,1.0,-0.260185122489929,0.0,0.142857149243355,0.0,0.0969710946083069,45.1036338806152,0.0,0.0,-0.0804552808403969,0.0,0.984629690647125,0.0,3.0,21.2672729492188,0.0449165627360344,0.0,0.0,0.0,0.965489387512207,0.0,15.0,0.0,0.0,0.0,-1.51010000705719,0.0,0.0,0.0,218.0,0.0,62.0,9.0,1.0,204.100996017456,2.0,0.478459000587463,4.34884071350098,0.300994545221329,192.827392578125,0.222132593393326,0.0,-343.642028808594,0.0,0.0,0.0,3.0,-50.4240760803223,0.0,0.0,0.0,52.2264,1.82662105560303,0.0,0.0
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0,6.0,0.0,36.029598236084,0.0,0.722951054573059,0.0,0.0,0.346869856119156,0.0,0.0,11.484375,0.0,4.10763888888889,1.0,1.96875,16.9228973388672,0.0,26.0,0.182904407382011,4.50879764556885,0.0,0.0,7.18623638153076,0.0,0.0,0.259056210517883,0.0,1.67081260681152,0.0,0.0625,-0.18577928841114,9.52200317382812,0.0,0.436310112476349,0.0,-0.0185661409050226,0.0,0.0,11.484375,0.122617043554783,3.4349,45.3198661804199,0.0,4.10763883590698,0.297409504652023,-32.5006408691406,0.0,0.0,0.0,1.96875,-3.24800181388855,1.0,0.0,3.0,0.0,12.0,0.241981089115143,0.0,0.0,0.0,,0.0,1.0,0.0,129.622344970703,15.0,,9.18942642211914,,80.0,0.0,4.98448848724365,33.457103729248,0.0,0.0,92.9572219848633,4.39161586761475,690.030029296875,,309.907836914062,0.0,5.4345121383667,2.75434899330139,222.246963500977,,2.12017226219177,12.9931144714355,0.0,4.90689039230347,,11.0520420074463,1.24250483512878,0.718124628067017,0.539875090122223,0.0,7.05967855453491,1.21816623210907,0.0,0.698824942111969,0.0,418.260925292969,6.79689693450928,29.0,0.300667107105255,16.0,5.41425704956055,2.45000004768372,0.0,5.49615621566772,0.0,0.0,0.105061553418636,1.67619574069977,4.96176481246948,3.0,1.0,0.0,0.0,0.20412415266037,3.45436930656433,0.944940805435181,3.0,0.0,0.484410911798477,2.29371356964111,3.86175179481506,0.5,1.0,0.0833333358168602,0.0,1.22197389602661,3.32610726356506,0.0,2.0800838470459,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,318.0,0.0,0.0,1.06299996376038,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0439152084290981,0.0,0.0,16.0,0.100574560463428,0.0,6.0,0.740943789482117,0.0,0.0,0.0,0.0,0.0,0.0,0.531359612941742,1.03103721141815,0.0310646127909422,16.4944458007812,0.812794864177704,17.2458248138428,0.0,0.0,1.0,0.0759242624044418,25.7167625427246,32.67,3.28246593475342,0.0,0.0,16.0,27.9936656951904,6.07522583007812,0.0,0.0,25.4913864135742,1044.25732421875,6.0,0.0,0.0,8.21102619171143,0.0,0.0,1241.07421875,1.10153687000275,201.554748535156,0.0,1823.44653320312,0.129099443554878,0.288316011428833,299.951171875,1.0,0.0,0.0,1.0,1816.60241699219,0.182469353079796,20.7586059570312,0.0,1313.25146484375,0.0,0.0288675129413605,0.0,0.0753476917743683,0.0,0.0,-0.0392419509589672,0.0,0.0,0.0,0.010010564699769,47.1604118347168,6.0,0.0,0.00809386279433966,0.0,0.0,2.0,0.0,24.5145130157471,-0.017004081979394,0.0,0.0,0.0,2.38110160827637,6.0,1.0,1.31037068367004,3.0,1.0,1.01540005207062,0.0,0.0,0.0,152.0,0.0,80.0,5.0,3.0,188.144995689392,1.0,1.55802476406097,0.0,2.36946034431458,108.353096008301,2.73772287368774,0.0,-77.7042236328125,0.0,0.0,0.0,0.0,-7.7654914855957,0.0,4.0,0.0,59.2462,3.30289578437805,0.0,0.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,6.0,1.0,52.7025985717773,0.0,0.00695415772497654,0.0,0.0,0.286340147256851,0.0,0.0,7.63888888888889,0.0,3.1640625,0.0,1.6,9.17886257171631,0.0,14.0,0.284595340490341,8.78097438812256,0.0,0.0,10.6178750991821,0.0,0.0,0.38981169462204,0.0,0.0,0.0,0.0,-0.2733014523983,8.02958583831787,0.0,0.518250107765198,0.0,-0.0342837981879711,0.0,0.0,7.63888883590698,0.151374712586403,2.422,55.6404876708984,0.0,3.1640625,0.282117545604706,-39.0101852416992,0.0,0.0,0.0,1.60000002384186,-4.89356088638306,0.0,0.0,0.0,0.0,11.0,0.186546847224236,21.8242511749268,0.0,0.0,0.123880438506603,0.0,0.0,0.0,87.0963439941406,11.0,9.15949249267578,6.11880207061768,14.0030794143677,56.0,0.0,3.60405921936035,24.7011375427246,0.0,0.0577658712863922,61.0642471313477,2.60658812522888,331.010009765625,-0.302460759878159,230.532363891602,0.0,6.64324712753296,1.773521900177,161.628890991211,5.73497915267944,1.20779895782471,17.5837860107422,0.0,4.45943164825439,11.8500003814697,7.68179845809937,0.829344630241394,0.825667262077332,0.535498678684235,0.0,5.36017322540283,1.24029564857483,0.0,0.363746374845505,0.0,355.981018066406,4.72284078598022,20.0,0.17153961956501,12.0,3.80187177658081,2.45000004768372,0.0,5.72343921661377,0.0,0.0,0.177004963159561,0.622008442878723,3.1080687046051,1.0,0.942234098911285,0.0,0.0,0.0,2.60960268974304,0.0,1.0,0.0,0.0833333358168602,1.43704426288605,0.0,0.5,0.0,0.0,2.0,0.811929047107697,0.0,0.0,0.0,0.0,1.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,144.0,0.0,0.0,1.67700004577637,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0518340393900871,0.0,0.0,12.0,0.0737416818737984,1.0,11.0,0.61018830537796,0.0,0.0,0.0,0.0,0.0,0.0,0.42781001329422,0.564151227474213,0.0465419292449951,11.3599882125854,5.29404306411743,12.1661853790283,0.0,0.0,0.0,0.000866066780872643,16.3323707580566,26.02,1.29197371006012,0.0,0.0,12.0,14.3323707580566,1.95425176620483,0.0,0.0,8.33237075805664,657.628723144531,10.0,0.0,0.0,2.71106457710266,0.0,0.0,748.883422851562,0.262891709804535,83.2594375610352,0.0,990.101684570312,0.0,0.431352555751801,264.883636474609,1.0,0.0,0.0,0.0,836.441589355469,0.0277777779847383,30.5363864898682,0.0,432.028717041016,0.0,0.0,0.0,0.0153828430920839,0.0,0.0,-0.00503009604290128,0.0,0.0,0.0,-0.00247596204280853,21.3361797332764,8.0,0.0,-0.000175877154106274,0.0,0.0,1.0,0.0,13.2150812149048,-9.36767992243404e-06,0.0,0.0,0.0,1.65096366405487,11.0,0.0,0.0,2.0,0.0,0.75110000371933,0.0,0.0,0.0,108.0,0.0,56.0,5.0,0.0,134.116996765137,0.0,0.482122391462326,9.4139461517334,0.609116733074188,147.272918701172,0.679712653160095,0.0,-103.254737854004,0.0,0.0,0.0,0.0,-12.952600479126,0.0,7.0,0.0,48.3604,2.29919290542603,0.0,0.0
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.0,9.0,0.0,7.40290021896362,0.0,6.55795083730482e-05,0.0,0.0,0.260089844465256,0.0,0.0,12.0554016620499,0.0,4.93827160493827,1.0,2.29072315558802,14.1244487762451,0.0,24.0,0.304928362369537,6.86643552780151,0.200000002980232,0.0,10.1808624267578,0.0,0.0,0.473658680915833,0.0,0.0,0.0,0.105263157894737,-0.576938152313232,11.5702257156372,0.0,0.504258871078491,0.214076176285744,-0.0540672577917576,0.0,0.0,12.055401802063,0.411054402589798,3.0257,109.702690124512,0.0,4.93827152252197,0.671273171901703,-133.622940063477,0.0,4.0,0.0,2.29072308540344,-12.5223579406738,3.0,0.0,0.0,0.0,17.0,0.483100146055222,52.064395904541,0.0,0.0,0.27791365981102,0.0,2.0,0.0,121.904350280762,17.0,9.62836265563965,8.60783767700195,15.9969272613525,92.0,0.0,4.92225551605225,29.7335510253906,0.0,0.108184479176998,148.485137939453,3.46727204322815,404.059997558594,-0.332781732082367,253.304748535156,0.0,9.29673480987549,2.44121479988098,308.536895751953,3.42927932739258,1.67827200889587,19.3176612854004,0.0,5.08746290206909,11.9884147644043,11.8280630111694,0.99939888715744,0.73223340511322,0.562727987766266,0.0,8.25401973724365,1.55008697509766,0.0,0.550380885601044,0.0,429.191284179688,7.52682495117188,24.0,0.30786919593811,19.0,6.45066022872925,2.00999999046326,0.0,8.56086158752441,0.0,0.0,0.193092212080956,1.10549890995026,5.41139984130859,3.0,0.891815543174744,0.0,0.0,0.0,4.00326442718506,0.0,3.0,0.0,0.358304977416992,2.89882826805115,0.0,0.444444447755814,0.577350258827209,0.0,0.0,1.97235119342804,0.0,0.0,0.0,0.0,0.0,0.0,76.2600021362305,0.0,1.0,0.0,0.0,510.0,0.0,0.0,2.58500003814697,0.0,0.800000011920929,0.0,0.0,0.0628882050514221,0.0,0.0,2.0,0.104837149381638,0.0,0.0,19.0,0.120751820504665,0.0,15.0,0.526341319084167,0.0,0.0,0.0,0.0,0.0,0.0,0.64110803604126,0.03515625,0.0401401221752167,20.4033718109131,1.63349974155426,21.7682266235352,0.0,0.0,2.0,5.66795415579691e-06,31.5116806030273,76.26,2.82367992401123,0.0,0.0,19.0,28.2619762420654,4.23187971115112,0.0,0.0,24.3769435882568,926.654541015625,5.0,0.0,0.0,5.29344415664673,0.0,0.0,1110.23303222656,0.335732460021973,25.3538055419922,1.0,1585.07202148438,0.0,0.244399026036263,586.191650390625,1.0,0.0,0.0,1.0,1339.57861328125,0.0592991858720779,45.3378372192383,0.0,1113.43127441406,0.0,0.0,0.0,0.384926021099091,0.0,0.0,-0.209177553653717,0.0,0.0,0.0,-0.0547844134271145,37.3348579406738,7.0,0.0,0.150061786174774,0.0,0.5,2.0,0.0,25.7629432678223,-0.0731065422296524,0.666666686534882,0.0,0.0,2.52506470680237,5.0,3.0,0.0,0.0,5.0,-0.1875,0.0,0.0,0.0,260.0,1.0,92.0,8.0,0.0,222.138995170593,2.0,0.724245607852936,0.604644179344177,0.964957296848297,227.950942993164,0.964431703090668,0.0,-277.65478515625,0.0,0.0,0.0,0.0,-26.0201759338379,0.0,2.0,0.0,61.716,3.00929832458496,0.0,0.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,2.0,25.0,0.0,47.8146018981934,0.0,4.11373949050903,7.0,0.0,0.355562895536423,0.0,0.0,35.3107638888889,0.0,15.48,0.0,7.84765625,66.9135894775391,0.0,79.0,0.0851535275578499,0.0,0.0,0.0,38.9654388427734,0.0,20.0,0.261978417634964,0.0,7.5461630821228,0.0,0.291666666666667,-0.669751644134521,20.8221302032471,0.0,0.444926530122757,0.0833333358168602,-0.0393490865826607,2.0,0.0,35.3107643127441,0.47696790099144,10.4663,178.52018737793,0.0,15.4799995422363,1.06582605838776,-456.389465332031,0.0,1.0,0.0,7.84765625,-26.813684463501,0.0,0.0,9.0,1.0,7.0,0.387670576572418,32.2405700683594,0.0,0.0,0.262490808963776,0.0,14.0,0.0,502.910675048828,44.0,12.7248973846436,29.7734088897705,34.969856262207,236.0,0.0,19.0037002563477,113.044410705566,0.0,0.0390563644468784,1285.69848632812,16.6085777282715,8924.0498046875,-0.312112808227539,609.228149414062,0.0,18.2520503997803,13.2548694610596,1557.50073242188,4.8863673210144,10.9536046981812,22.1106128692627,0.0,6.45943164825439,11.8999996185303,31.4845523834229,8.23471736907959,0.763043940067291,0.483144581317902,0.0,21.0837211608887,1.31574165821075,5.0,6.18428897857666,0.0,793.247680664062,19.522518157959,100.0,4.45480728149414,48.0,16.3239517211914,5.19999980926514,0.0,9.30481433868408,0.0,0.0,0.104098469018936,3.69371318817139,14.0724639892578,3.0,0.960943639278412,0.0,0.0,0.235702261328697,11.1420593261719,1.54697179794312,3.0,0.0,1.10567438602448,8.44656085968018,12.0341920852661,0.479999989271164,0.0,0.203263133764267,0.0,6.51268815994263,8.45406913757324,0.0,2.24225974082947,0.0,0.0,0.0,29.5400009155273,0.0,0.0,0.0,0.0,8379.0,0.0,0.0,4.80000019073486,0.0,0.923076927661896,0.0,1.0,0.0833333358168602,0.0,0.0,3.0,0.399425983428955,0.25,0.0,48.0,0.893241763114929,0.0,6.0,0.738021552562714,0.0,0.0,0.0,0.0,0.0,0.0,1.88676297664642,6.75272178649902,0.0267848894000053,61.3344345092773,0.216067925095558,53.398307800293,0.0,1.0,14.0,0.197565734386444,76.6710510253906,29.54,8.62204551696777,0.0,0.0,48.0,85.8773727416992,14.8657922744751,0.0,0.0,87.6298675537109,3793.55859375,6.0,0.0,1.0,20.7547798156738,0.0,0.0,4542.79345703125,3.03668212890625,392.968048095703,0.0,6729.41943359375,0.219913199543953,0.121911883354187,2110.37280273438,1.0,0.0,0.0,4.0,7348.12646484375,0.972487211227417,54.5928230285645,0.0,6702.08447265625,0.0,0.179558381438255,0.0,0.461381554603577,0.0,1.0,-0.227630451321602,0.0,0.0,0.0,-0.0861458033323288,441.836029052734,7.0,0.0,0.133353546261787,0.0,0.0,2.0,12.0,137.62287902832,-0.0011835447512567,0.5,0.0,0.0,9.73582553863525,6.0,8.0,5.75059032440186,4.0,2.0,-2.59859991073608,4.0,0.0,0.0,1761.0,0.0,236.0,24.0,5.0,585.339984893799,1.0,7.09309577941895,0.0416629426181316,12.0242528915405,216.260116577148,16.3666038513184,0.0,-552.872131347656,0.0,0.0,0.0,15.0,-32.4822120666504,0.0,4.0,0.0,186.725,7.40357685089111,0.0,0.0
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,10.0,5.0,57.6123008728027,0.0,1.47960102558136,6.0,0.0,0.213225990533829,0.0,0.0,18.0,0.0,8.99173553719008,2.0,5.68047337278106,20.2941055297852,0.0,26.0,0.224763065576553,0.200000002980232,0.0,0.0,3.96671056747437,0.0,0.0,0.395383298397064,0.0,0.0,0.0,0.470588235294118,-1.04888486862183,9.62300968170166,0.0,0.519884288311005,0.0,-0.124856807291508,0.0,0.0,18.0,0.0,-2.8439,114.608436584473,0.0,8.99173545837402,0.0,-304.036773681641,0.0,1.0,0.0,5.68047332763672,-36.1918258666992,0.0,0.0,1.0,0.0,6.0,0.543184518814087,253.347473144531,0.0,0.0,0.236468508839607,0.0,8.0,0.0,175.258224487305,18.0,9.061354637146,9.48806381225586,16.0016536712646,78.0,0.0,4.82691526412964,32.9958953857422,0.0,0.470562636852264,464.930358886719,3.39213800430298,718.099975585938,-0.418066412210464,325.521209716797,0.0,18.5632400512695,2.09698867797852,863.552551269531,3.26925539970398,0.978321194648743,34.4790000915527,0.0,5.16992521286011,11.9962921142578,14.2925291061401,0.486869305372238,0.842244505882263,0.536674797534943,0.0,8.38264656066895,1.59974360466003,4.0,0.21563608944416,0.0,285.045196533203,6.87061214447021,33.0,0.0790456384420395,17.0,5.92870044708252,1.24000000953674,0.0,6.09153318405151,0.0,0.0,0.0891048386693001,1.25867366790771,3.18461728096008,10.0,0.529437363147736,0.0,0.0,0.0,1.81755936145782,0.0,10.0,0.333333343267441,0.510085582733154,1.01757073402405,0.31622776389122,0.5,1.41421353816986,0.0,0.0,0.487589716911316,1.13216090202332,0.0,0.0,0.0,5.0,0.0,163.25,0.0,0.0,5.0,5.0,645.0,0.0,0.0,-3.41100001335144,0.0,1.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.604616701602936,0.0,0.0,0.0,1.0,0.0,0.0,1.60394561290741,3.62902498245239,0.0640406161546707,24.5012474060059,0.0504400841891766,20.5707473754883,0.0,0.0,8.0,0.153756573796272,27.3418636322021,163.25,3.51761436462402,0.0,0.0,17.0,34.495361328125,4.11831283569336,0.0,0.0,30.858377456665,746.938659667969,0.0,0.0,0.0,4.85045528411865,0.0,0.0,820.116760253906,0.508329510688782,112.649726867676,0.0,1026.7890625,0.0,0.148254826664925,1428.26452636719,1.0,0.0,5.0,1.0,1072.81555175781,0.0916609987616539,101.700988769531,0.0,922.999877929688,0.0,0.0,0.0,0.748675048351288,0.0,1.0,-0.212614670395851,0.0,0.0,0.0,-0.118912316858768,52.6647148132324,0.0,0.0,-0.0366232059895992,0.0,3.90926790237427,0.0,4.0,24.5480670928955,-0.0994823426008224,0.0,0.0,0.0,4.83240985870361,0.0,18.0,0.0,0.0,1.0,-1.90499997138977,0.0,0.0,0.0,251.0,0.0,78.0,9.0,1.0,250.101994514465,2.0,0.906187057495117,5.22699594497681,0.80254328250885,212.871475219727,0.765779078006744,0.0,-564.7119140625,0.0,0.0,0.0,1.0,-67.2219924926758,0.0,0.0,0.0,58.58,2.05187582969666,0.0,0.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,16.0,0.0,93.1712036132812,0.0,1.34846448898315,4.0,0.0,0.222013667225838,0.0,0.0,20.3136,0.0,12.3688888888889,0.0,7.42439737034332,42.3762092590332,0.0,29.0,0.283022969961166,14.9108333587646,0.0,0.0,11.9529457092285,0.0,3.0,0.18447770178318,0.0,0.0,0.0,0.52,-0.397932350635529,20.0398807525635,0.0,0.517014861106873,0.117851130664349,-0.0435670018196106,0.0,0.0,20.3136005401611,0.222222223877907,3.7177,84.4142150878906,0.0,12.3688888549805,0.312285453081131,-182.087829589844,0.0,0.0,0.0,7.42439746856689,-19.9356021881104,1.0,0.0,8.0,0.0,8.0,0.438211113214493,81.1078033447266,0.0,0.0,0.15946426987648,0.0,13.0,0.0,373.170684814453,24.0,9.76204872131348,14.9741163253784,15.9989385604858,110.0,0.0,8.99367046356201,57.4537887573242,0.0,0.119902104139328,804.957336425781,5.85506391525269,2473.05004882812,-0.378762751817703,551.660217285156,0.0,17.5857944488525,3.85796165466309,1189.97277832031,5.0154275894165,2.53094530105591,25.9971752166748,0.0,5.58496236801147,11.8900003433228,17.0373229980469,1.64000129699707,0.830688774585724,0.48851203918457,0.0,11.846866607666,1.44373798370361,0.0,0.97466778755188,0.0,595.342407226562,9.20195770263672,54.0,0.5744309425354,25.0,7.28209543228149,3.0,0.0,14.2422885894775,0.0,0.0,0.07382932305336,0.666666686534882,5.86873388290405,5.0,0.88009786605835,0.0,0.0,0.0,4.37867212295532,0.0625,5.0,0.0,0.16666667163372,3.17443227767944,3.93795084953308,0.5,0.0,0.0,0.0,2.29109382629395,1.04504311084747,0.0,0.0,0.0,0.0,0.0,46.1500015258789,0.0,0.0,0.0,0.0,1767.0,1.78301441669464,0.0,3.28099989891052,0.0,1.0,0.0,5.0,0.0294627826660872,0.0,0.0,3.0,0.0548540242016315,0.0,0.0,25.0,0.0733043998479843,0.0,6.0,0.815522313117981,0.0,0.0,0.0,0.0,0.0,0.0,1.75914323329926,1.62766563892365,0.0384317636489868,27.8723449707031,0.443470031023026,28.3209190368652,0.0,1.0,13.0,0.0672890469431877,34.0953903198242,46.15,1.79911375045776,0.0,0.0,25.0,32.8735809326172,2.95090103149414,0.0,0.0,30.9851036071777,1229.59497070312,6.0,0.0,0.0,3.88759779930115,0.0,0.0,1352.02099609375,0.321975260972977,426.870239257812,0.0,1695.08544921875,0.0,0.175373822450638,1459.15417480469,1.0,0.0,0.0,0.0,1634.99267578125,0.0555555559694767,55.4680824279785,0.0,1428.64172363281,0.0,0.0,0.0,0.837394177913666,0.0,0.0,-0.519023835659027,0.0,0.0,0.0,-0.0902837142348289,194.05680847168,4.0,0.0,0.398305952548981,0.0,0.0,4.0,4.0,88.5704650878906,-0.283496201038361,0.0,0.0,0.0,3.30192732810974,6.0,12.0,0.0,2.0,0.0,-1.27579998970032,0.0,0.0,0.0,644.0,0.0,110.0,15.0,2.0,308.203991889954,0.0,0.736499011516571,1.75804543495178,1.02304577827454,124.789985656738,1.18211340904236,0.0,-269.181427001953,0.0,0.0,0.0,11.0,-29.4709091186523,0.0,2.0,0.0,92.762,4.44912719726562,0.0,0.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,,4.0,0.0,23.9046993255615,0.0,0.459586054086685,0.0,0.0,0.372879594564438,,,5.14285714285714,0.0,2.34375,1.0,1.18518518518519,10.3636560440063,,4.0,0.136792168021202,4.24264049530029,0.0,,0.0,0.0,0.0,0.224911570549011,0.0,0.0,0.0,0.142857142857143,-0.0825501680374146,4.12564039230347,,0.586648046970367,0.144337564706802,-0.0230904780328274,0.0,,5.14285707473755,0.102062076330185,0.7015,23.8973159790039,0.0,2.34375,0.102062076330185,-8.7711238861084,0.0,0.0,0.0,1.1851851940155,-2.45341062545776,1.0,,2.0,0.0,3.0,0.417366832494736,0.0,0.0,0.0,0.0977471917867661,0.0,1.0,0.0,82.3547286987305,7.0,6.7030177116394,4.13110256195068,15.9949169158936,30.0,,2.51502966880798,15.3763437271118,0.0,0.0,30.2269763946533,1.74241960048676,183.029998779297,-0.162973523139954,252.650344848633,,2.83717155456543,1.19792556762695,92.7312393188477,3.12324786186218,0.782087981700897,8.70396137237549,0.0,3.80735492706299,11.8999996185303,5.11288404464722,0.157735019922256,0.644001483917236,0.413945019245148,,3.4318516254425,1.41795992851257,0.0,0.040824830532074,,325.963256835938,2.55873084068298,15.0,0.0,7.0,2.05209517478943,1.57000005245209,0.0,2.12768721580505,0.0,,0.122495785355568,0.20412415266037,1.41861128807068,3.0,1.0,0.0,0.0,0.0,0.492799282073975,0.0,3.0,0.0,0.0,0.20412415266037,0.0,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,43.0,0.0,0.0,0.46000000834465,,1.0,0.0,0.0,0.111803397536278,0.0,,1.0,0.0500000007450581,0.0,,7.0,0.020412415266037,0.0,0.0,0.775088429450989,0.0,0.0,0.0,0.0,0.0,,0.284483700990677,0.444355547428131,0.0267022754997015,8.49444484710693,2.72611689567566,8.24582481384277,0.0,0.0,1.0,0.111397512257099,9.21820735931396,32.67,0.492799282073975,0.0,0.0,7.0,4.99655437469482,0.594861328601837,,,2.66418385505676,241.054504394531,0.0,,0.0,0.20412415266037,,0.0,255.353698730469,0.100000001490116,179.337432861328,0.0,290.967102050781,0.0,0.443878471851349,119.639556884766,1.0,0.0,0.0,0.0,100.647361755371,0.0,16.2306079864502,0.0,39.5500373840332,,0.0,0.0,0.0585289783775806,0.0,1.0,-0.0315862894058228,0.0,0.0,0.0,0.032451119273901,10.5879726409912,0.0,0.0,-0.0246056914329529,,0.0,0.0,2.0,4.95803165435791,-0.00552362622693181,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.666599988937378,0.0,0.0,0.0,44.0,0.0,30.0,3.0,0.0,92.0569982528687,1.0,0.182246178388596,1.49035620689392,0.207735031843185,73.3129119873047,0.040824830532074,,-26.9083213806152,0.0,0.0,0.0,4.0,-7.52664756774902,,0.0,0.0,24.3822,1.53836715221405,0.0,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,5.0,0.0,25.5237998962402,0.0,0.466068595647812,0.0,0.0,0.331526249647141,0.0,0.0,6.125,0.0,3.11111111111111,1.0,1.8,10.9596557617188,0.0,7.0,0.174036517739296,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.274273335933685,0.0,0.0,0.0,0.125,-0.137871935963631,4.52091217041016,0.0,0.557099223136902,0.0,-0.0361893773078918,0.0,0.0,6.125,0.102062076330185,0.6331,31.2521152496338,0.0,3.11111116409302,0.0721687823534012,-15.7098379135132,0.0,0.0,0.0,1.79999995231628,-4.12360382080078,1.0,0.0,2.0,0.0,4.0,0.297429203987122,18.9099655151367,0.0,0.0,0.0981993824243546,0.0,1.0,0.0,82.6930236816406,8.0,6.49152898788452,4.53935098648071,15.9977855682373,34.0,0.0,2.67005133628845,16.1783447265625,0.0,0.0560199655592442,41.5681953430176,1.69775724411011,200.039993286133,-0.30132383108139,244.974548339844,0.0,3.67179536819458,1.07511615753174,123.144004821777,3.01718497276306,0.647994935512543,10.8775367736816,0.0,4.0,11.9969358444214,5.81999111175537,0.398262977600098,0.551067411899567,0.433805853128433,0.0,3.9318516254425,1.28833425045013,0.0,0.0730223581194878,0.0,318.647644042969,2.91228413581848,16.0,0.0166666675359011,8.0,2.30209517478943,1.46000003814697,0.0,2.55604243278503,0.0,0.0,0.141729697585106,0.20412415266037,1.59538793563843,4.0,0.943980038166046,0.0,0.0,0.0,1.10517168045044,0.0,4.0,0.0,0.0,0.348461717367172,0.0,0.400000005960464,1.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,41.9000015258789,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.564999997615814,0.0,0.666666686534882,0.0,1.0,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,0.0,8.0,0.020412415266037,0.0,0.0,0.725726664066315,0.0,0.0,0.0,0.0,0.0,0.0,0.364808857440948,0.673548519611359,0.0322242379188538,10.2689142227173,0.454635232686996,9.96519756317139,0.0,0.0,1.0,0.103091724216938,11.2696714401245,41.9,0.492799282073975,0.0,0.0,8.0,8.9372091293335,0.594861328601837,0.0,0.0,3.83036923408508,258.424560546875,0.0,0.0,0.0,0.492799282073975,0.0,0.0,270.599090576172,0.0577350258827209,152.391494750977,0.0,301.802093505859,0.0,0.546015024185181,169.683731079102,1.0,0.0,0.0,0.0,206.690292358398,0.0,23.0935363769531,0.0,65.7576675415039,0.0,0.0,0.0,0.135464951395988,0.0,1.0,-0.0385059863328934,0.0,0.0,0.0,-0.0434911251068115,12.0272541046143,0.0,0.0,0.0417371280491352,0.0,0.0,0.0,2.0,5.72083425521851,-0.0228160358965397,0.333333343267441,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.820699989795685,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,108.055997848511,1.0,0.105219885706902,10.3251256942749,0.119935870170593,92.5830535888672,0.105219885706902,0.0,-46.539722442627,0.0,0.0,0.0,4.0,-12.2160005569458,0.0,0.0,0.0,25.4672,1.4988009929657,0.0,0.0
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,8.0,0.0,47.1974983215332,0.0,1.05708587169647,0.0,0.0,0.357869058847427,0.0,0.0,13.0666666666667,0.0,9.2421875,1.0,6.9757785467128,27.8549671173096,0.0,17.0,0.141226142644882,22.045597076416,0.0,0.0,0.0,0.0,8.0,0.156223297119141,0.0,0.0,0.0,0.0666666666666667,-0.123793967068195,8.77278137207031,0.0,0.552543818950653,0.0,-0.0140962572768331,0.0,0.0,13.0666666030884,0.0,3.8223,37.0988121032715,0.0,9.2421875,0.0,-29.3977222442627,0.0,0.0,0.0,6.97577857971191,-3.34748029708862,1.0,0.0,2.0,0.0,3.0,0.477938860654831,0.0,0.0,0.0,0.097393698990345,0.0,1.0,0.0,200.374176025391,15.0,8.06334781646729,9.78795719146729,15.9949188232422,62.0,0.0,6.51502990722656,40.1250305175781,0.0,0.0,158.779861450195,4.57084655761719,1311.03002929688,-0.163036152720451,411.182525634766,0.0,5.96208524703979,3.19792556762695,325.827911376953,3.46332454681396,2.19630146026611,12.234637260437,0.0,4.90689039230347,11.8999996185303,10.7697381973267,1.5070766210556,0.720463633537292,0.475244581699371,0.0,7.43185186386108,1.50572729110718,0.0,1.03317749500275,0.0,487.31201171875,5.38715791702271,39.0,0.70759528875351,15.0,4.05209493637085,2.45000004768372,0.0,4.57618856430054,0.0,0.0,0.0567370988428593,0.20412415266037,2.83282470703125,3.0,1.0,0.0,0.0,0.0,1.98017168045044,0.0,3.0,0.0,0.0,1.38397324085236,0.0,0.25,1.0,0.0,0.0,0.967147946357727,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,397.0,0.0,0.0,4.59000015258789,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.843776702880859,0.0,0.0,0.0,0.0,0.0,0.0,0.668622851371765,8.82446479797363,0.0251063741743565,16.4944458007812,0.0677776038646698,16.2458248138428,0.0,0.0,1.0,0.120496101677418,17.2182064056396,32.67,0.492799282073975,0.0,0.0,15.0,18.3289241790771,0.594861328601837,0.0,0.0,18.3289241790771,807.391662597656,0.0,0.0,0.0,0.492799282073975,0.0,0.0,828.443725585938,0.100000001490116,335.053039550781,0.0,878.677368164062,0.0,0.205598652362823,386.154205322266,1.0,0.0,0.0,0.0,903.368896484375,0.0,19.1039123535156,0.0,901.614990234375,0.0,0.0,0.0,0.0583857148885727,0.0,1.0,-0.0322742648422718,0.0,0.0,0.0,0.0289573762565851,46.4830360412598,0.0,0.0,-0.0211942940950394,0.0,0.0,0.0,10.0,22.5231266021729,-0.00434269849210978,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-2.97059988975525,0.0,0.0,0.0,196.0,0.0,62.0,7.0,0.0,188.144995689392,1.0,0.182246178388596,0.0,0.207735031843185,76.1294860839844,0.182246178388596,0.0,-60.3262825012207,0.0,0.0,0.0,12.0,-6.86927556991577,0.0,0.0,0.0,61.3182,3.13950681686401,0.0,0.0
-InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.0,9.0,5.0,80.2148971557617,2.0,1.56348240375519,3.0,0.0,0.299814820289612,0.0,0.0,16.84375,0.0,7.26643598615917,0.0,4.11032990805841,28.2301406860352,0.0,30.0,0.184273064136505,8.80267429351807,0.25,0.0,8.40223407745361,0.0,0.0,0.275888323783875,0.0,3.7579391002655,0.0,0.208333333333333,-0.655875086784363,12.9048719406128,0.0,0.423793911933899,0.288675129413605,-0.0598099492490292,2.0,0.0,16.84375,0.272165536880493,0.735799999999999,83.3954544067383,0.0,7.2664361000061,0.272165536880493,-198.257766723633,0.0,0.0,0.0,4.11033010482788,-18.0793380737305,2.0,0.0,2.0,1.0,6.0,0.453981220722198,144.803100585938,0.0,0.0,0.164874985814095,0.0,5.0,4.0,218.884323120117,22.0,11.4791316986084,12.0722608566284,19.0006065368652,116.0,0.0,7.13015699386597,44.731861114502,0.0,0.263374269008636,520.358276367188,5.53765869140625,1474.08996582031,-0.381808757781982,398.116424560547,0.0,16.0004978179932,3.79800224304199,946.450561523438,4.08575487136841,2.77125000953674,29.1024074554443,0.0,5.45943164825439,11.9974155426025,15.5791397094727,1.54632544517517,0.818222939968109,0.512578725814819,0.0,10.5662984848022,1.39035391807556,0.0,0.974938273429871,0.0,404.996643066406,9.86524486541748,42.0,0.577849209308624,24.0,7.78614473342896,1.89999997615814,0.0,7.47231721878052,0.0,0.0,0.0888064578175545,1.85306262969971,6.83472537994385,5.0,0.736625730991364,0.0,0.0,0.144337564706802,4.08220100402832,0.0,7.0,1.30587530136108,0.308925569057465,3.17876505851746,0.0,0.444444447755814,2.87443280220032,0.0589255653321743,0.0,1.96817409992218,0.0,0.0,0.0,0.0,1.0,0.0,81.6500015258789,0.0,0.0,1.0,1.0,1000.0,0.0,0.0,-0.587999999523163,0.0,0.800000011920929,0.0,0.0,0.111803397536278,0.0,0.0,7.0,0.103113204240799,0.0,0.0,24.0,0.069741427898407,0.0,16.0,0.724111676216125,0.0,0.0,0.0,0.0,0.0,0.0,1.72144591808319,1.76305282115936,0.0529327392578125,27.9384860992432,0.528472244739532,27.8774909973145,0.0,0.0,5.0,0.121154434978962,40.0928497314453,81.65,3.54271817207336,0.0,0.0,24.0,36.0095252990723,6.48503160476685,0.0,0.0,43.3934097290039,1356.07336425781,6.0,0.0,0.0,8.03734683990479,0.0,0.0,1598.54260253906,0.808241426944733,246.43310546875,0.0,2251.80151367188,0.0559016987681389,0.160570204257965,1307.05053710938,1.0,0.0,1.0,0.0,2066.90502929688,0.0974764600396156,61.9859046936035,0.0,2162.55151367188,0.0,0.0161374304443598,0.0,0.549318730831146,0.0,2.0,-0.271008849143982,0.0,0.0,0.0,-0.011630610562861,104.749603271484,5.0,0.0,-0.020808283239603,0.0,0.0,3.0,0.0,46.642993927002,0.0313578136265278,0.0,0.0,0.0,1.65096366405487,6.0,4.0,1.5,1.0,0.0,-1.32780003547668,1.0,0.0,0.0,341.0,0.0,116.0,8.0,0.0,294.179993629456,0.0,1.36811327934265,0.603617131710052,2.00336980819702,151.683319091797,2.08462643623352,0.0,-360.599975585938,0.0,0.0,0.0,6.0,-32.8834953308105,0.0,3.0,0.0,70.2988,3.86907172203064,0.0,0.0
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.0,9.0,3.0,23.0333995819092,0.0,,0.0,0.0,,0.0,0.0,12.0714285714286,0.0,5.77777777777778,1.0,4.38781163434903,10.3912420272827,0.0,14.0,,1.65096366405487,0.0,0.0,4.14186000823975,0.0,0.0,0.397728472948074,0.0,0.0,0.0,0.285714285714286,-0.700454711914062,,0.0,,0.117851130664349,-0.0684537589550018,0.0,0.0,12.0714282989502,0.151374712586403,1.1273,114.758331298828,0.0,5.77777767181396,0.243120849132538,-202.105255126953,0.0,1.0,0.0,4.3878116607666,-19.7512626647949,1.0,0.0,1.0,0.0,14.0,,125.880256652832,0.0,0.0,0.278227478265762,0.0,4.0,1.0,173.77604675293,14.0,7.75269746780396,6.79843664169312,16.0169982910156,64.0,0.0,3.40177464485168,22.168758392334,0.0,0.234346702694893,306.043579101562,2.15172076225281,218.080001831055,-0.33490201830864,323.512542724609,0.0,14.7554235458374,1.15478324890137,569.750244140625,3.3362238407135,0.666757762432098,27.4696350097656,0.0,4.80735492706299,11.9989995956421,10.5520420074463,0.310281664133072,,,0.0,6.59222412109375,,0.0,0.150962010025978,0.0,411.273712158203,6.00792503356934,20.0,0.0548231154680252,14.0,3.91844439506531,1.24000000953674,0.0,,0.0,0.0,0.168795615434647,1.11237239837646,2.79609513282776,6.0,0.765653312206268,0.0,0.0,0.0,1.77061343193054,0.0,5.0,1.0,0.16666667163372,1.31662976741791,0.0,0.444444447755814,0.365148365497589,0.0,0.0,0.619699478149414,0.0,0.0,0.0,0.0,3.0,0.0,127.430000305176,0.0,1.0,3.0,1.0,356.0,0.0,0.0,2.30399990081787,0.0,0.800000011920929,0.0,0.0,0.0340206921100616,0.0,0.0,4.0,0.0348563715815544,0.0,0.0,14.0,0.0299908090382814,0.0,5.0,0.602271556854248,0.0,0.0,0.0,1.0,0.0,0.0,1.06068336963654,0.0957283601164818,0.0511392243206501,18.5378284454346,1.08291244506836,17.1279373168945,1.0,0.0,4.0,,23.1200561523438,127.43,1.7140154838562,0.0,0.0,14.0,18.344783782959,1.81269025802612,0.0,0.0,15.0448522567749,505.751129150391,5.0,0.0,0.0,1.80959224700928,0.0,0.0,551.054260253906,0.213915511965752,109.871124267578,1.0,680.2373046875,0.0,0.223942279815674,946.002258300781,1.0,0.0,1.0,1.0,504.855743408203,0.00878410506993532,64.2398452758789,0.0,423.690490722656,0.0,0.0,0.0,0.42872342467308,0.816496610641479,0.0,-0.199100345373154,0.0,0.125,0.0,-0.135763257741928,,0.0,0.0,0.24694661796093,0.0,0.550321221351624,2.0,3.0,,-0.077753022313118,0.793700516223907,0.0,0.0,0.825481832027435,5.0,6.0,0.0,0.0,1.0,-0.309399992227554,0.0,0.0,0.0,194.0,1.0,64.0,8.0,0.0,192.089996337891,2.0,0.265279024839401,4.73219537734985,0.263820767402649,213.641418457031,0.180461868643761,0.0,-376.252014160156,0.0,0.0,0.0,0.0,-36.7702102661133,0.0,2.0,0.0,48.6152,,0.0,0.0
-InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,0.0,10.0,0.0,73.8518981933594,0.0,1.40538763999939,0.0,0.0,0.215520590543747,0.0,,14.409972299169,0.0,6.43786982248521,1.0,3.32179930795848,23.1405181884766,,28.0,0.243119835853577,6.97049140930176,0.333333343267441,0.0,9.52628040313721,0.0,0.0,0.284967005252838,0.0,0.0,0.0,0.157894736842105,-0.335285812616348,11.0672388076782,0.0,0.464857310056686,0.0,-0.0362075790762901,0.0,0.0,14.4099721908569,0.157617628574371,1.7786,84.1011199951172,0.0,6.43787002563477,0.241395398974419,-98.9514999389648,0.0,1.0,0.0,3.32179927825928,-10.685791015625,1.0,0.0,4.0,0.0,9.0,0.335283130407333,47.9569931030273,0.0,0.0,0.23428700864315,0.0,3.0,0.0,211.024703979492,18.0,10.5141019821167,10.6138029098511,16.0168743133545,90.0,0.0,6.09103918075562,39.1194801330566,0.0,0.0882771536707878,248.286956787109,4.72973823547363,990.049987792969,-0.275275141000748,388.445129394531,,10.4994077682495,3.27039837837219,457.035888671875,3.4320969581604,2.49168848991394,19.3268566131592,0.0,5.16992521286011,11.9989995956421,13.1209554672241,1.42127394676208,0.78497314453125,0.483809441328049,0.0,8.63022899627686,1.28394985198975,2.0,0.754258751869202,0.0,495.2978515625,7.53480291366577,35.0,0.32911878824234,19.0,6.30224084854126,2.33999991416931,0.0,7.27663326263428,0.0,,0.199045017361641,1.145756483078,5.36687803268433,5.0,0.911722838878632,0.0,0.0,0.0,3.69942998886108,0.25,5.0,0.0,0.317509919404984,2.19055509567261,2.98093318939209,0.5,1.0,0.0,0.0,1.36769187450409,3.26598644256592,,0.0,0.0,0.0,0.0,52.9799995422363,0.0,0.0,0.0,0.0,596.0,0.0,0.0,1.36800003051758,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0654083490371704,0.0,,19.0,0.114277958869934,0.0,6.0,0.715032994747162,0.0,0.0,0.0,0.0,0.0,0.0,0.841291904449463,0.23444963991642,0.0355760417878628,20.6289024353027,2.99839520454407,21.076473236084,0.0,0.0,3.0,0.126986294984818,28.9346904754639,52.98,2.80392289161682,0.0,0.0,19.0,31.3496513366699,4.99121141433716,,0.0,29.8476505279541,1110.07092285156,6.0,0.0,0.0,6.55738353729248,0.0,0.0,1285.29052734375,0.668660879135132,233.635437011719,0.0,1757.34606933594,0.0,0.233412593603134,639.181518554688,1.0,0.0,0.0,1.0,1783.37622070312,0.135838285088539,38.9967994689941,0.0,1480.482421875,,0.0,0.0,0.26007816195488,0.0,2.0,-0.158165335655212,0.0,0.0,0.0,0.0437495745718479,66.394645690918,5.0,0.0,0.0449223928153515,,0.142857149243355,1.0,2.0,30.935001373291,-0.114078253507614,0.0,0.0,0.0,2.94168281555176,6.0,1.0,0.0,1.0,0.0,0.484200000762939,0.0,0.0,0.0,279.0,0.0,90.0,9.0,2.0,230.161994934082,2.0,1.30808699131012,7.67766094207764,2.06618690490723,154.809707641602,2.28798365592957,,-182.145645141602,0.0,0.0,0.0,2.0,-19.669942855835,0.0,5.0,0.0,64.4639,2.38521790504456,0.0,0.0
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,0.0,10.0,2.0,32.3064994812012,0.0,,2.0,0.0,,0.0,0.0,18.3402646502836,0.0,8.203125,2.0,5.55149744338934,20.7040691375732,0.0,29.0,,1.0,0.0,0.0,4.26370668411255,0.0,0.0,,0.0,0.0,0.0,0.173913043478261,,,0.0,,0.117851130664349,,0.0,0.0,18.3402652740479,0.20412415266037,2.7788,,0.0,8.203125,0.407100260257721,,0.0,2.0,0.0,5.55149745941162,,2.0,0.0,4.0,0.0,20.0,,,0.0,0.0,0.278107702732086,0.0,4.0,0.0,,22.0,9.23913860321045,11.4571542739868,16.0000076293945,110.0,0.0,5.8409686088562,36.6379318237305,0.0,,,3.9720447063446,627.109985351562,-0.372277289628983,,0.0,,2.12755227088928,,3.41711711883545,1.39950120449066,,0.0,5.45943164825439,11.9962329864502,16.27565574646,0.76995187997818,,,0.0,10.3462448120117,,0.0,0.457437932491302,0.0,,10.0355644226074,32.0,0.236771956086159,23.0,6.67153072357178,1.46000003814697,0.0,,0.0,0.0,,2.05807828903198,5.80589246749878,9.0,,0.0,0.0,0.0,4.12524223327637,0.125,8.0,4.0612621307373,0.25,3.39449071884155,0.534522473812103,0.5,0.817190229892731,0.0,0.0,2.17660784721375,3.29121708869934,0.0,0.0,0.0,2.0,0.0,162.809997558594,0.0,1.0,2.0,2.0,1085.0,0.0,0.0,1.70799994468689,0.0,1.0,0.0,0.0,0.0340206921100616,0.0,0.0,7.0,0.0434052012860775,0.0,0.0,23.0,0.0508345440030098,0.0,11.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.118404813110828,,28.0322742462158,,27.2633380889893,0.0,0.0,4.0,,40.1103553771973,162.81,3.07525610923767,0.0,0.0,23.0,35.4770164489746,4.62275695800781,0.0,0.0,38.2806015014648,1058.01403808594,11.0,0.0,0.0,5.64115619659424,0.0,3.0,1215.79016113281,0.488340705633163,,1.0,1655.97241210938,0.0,,,1.0,0.0,2.0,2.0,1555.29614257812,0.0205692183226347,,0.0,1564.53173828125,0.0,0.0,0.0,0.732638657093048,0.0,0.0,-0.532015383243561,0.0,0.0,0.0,0.327486306428909,,0.0,0.0,-0.145696371793747,0.0,0.814325273036957,5.0,3.0,,-0.0514290630817413,0.872871577739716,0.0,0.0,6.34884834289551,11.0,4.0,0.0,0.0,0.0,-0.344099998474121,0.0,0.0,0.0,356.0,1.0,110.0,9.0,2.0,296.157994270325,2.0,0.586177706718445,,0.709533154964447,,0.65148651599884,0.0,,0.0,0.0,0.0,0.0,,0.0,2.0,0.0,77.1466,,0.0,0.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.0,9.0,2.0,76.0034027099609,0.0,0.00956003833562136,0.0,0.0,0.166093170642853,0.0,0.0,12.4567474048443,0.0,5.10416666666667,0.0,2.83111111111111,10.4520702362061,0.0,24.0,0.3748839199543,5.46963167190552,0.0,0.0,15.0080585479736,0.0,0.0,0.525672972202301,0.0,0.0,0.0,0.0588235294117647,-0.596798717975616,13.1272668838501,0.0,0.496960997581482,0.0,-0.0658583268523216,2.0,0.0,12.4567470550537,0.136082768440247,3.8248,117.114166259766,0.0,5.10416650772095,0.350732952356339,-132.960205078125,0.0,0.0,0.0,2.83111119270325,-14.6725120544434,0.0,0.0,0.0,0.0,14.0,0.302581906318665,38.5826835632324,0.0,0.0,0.136612713336945,0.0,1.0,0.0,105.674850463867,16.0,10.3384552001953,9.88658905029297,34.970157623291,82.0,0.0,5.43731164932251,34.3479309082031,0.0,0.0817420557141304,119.973106384277,4.28698444366455,489.040008544922,-0.301806002855301,223.884887695312,0.0,9.54866027832031,2.98888921737671,254.177444458008,6.11198806762695,1.7744802236557,20.2299842834473,0.0,5.0,11.9985237121582,11.7067422866821,1.23432004451752,0.764797151088715,0.538832366466522,0.0,7.57538747787476,1.33837532997131,0.0,0.65843939781189,0.0,433.422637939453,7.05539989471436,26.0,0.351151168346405,17.0,5.94414329528809,2.33999991416931,0.0,10.9373579025269,0.0,0.0,0.10936301201582,1.27614235877991,4.03467750549316,2.0,0.91825795173645,0.0,0.0,0.0,3.39886808395386,0.0,2.0,0.0,0.416666656732559,2.18593811988831,0.0,0.444444447755814,0.0,0.0,0.0,1.32471287250519,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,440.0,0.0,0.0,1.55599999427795,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0481125228106976,0.0,0.0,17.0,0.106388509273529,2.0,12.0,0.474327027797699,0.0,0.0,0.0,0.0,0.0,0.0,0.538505494594574,0.576992154121399,0.0428596548736095,32.1454849243164,2.38546323776245,21.2358455657959,0.0,0.0,1.0,0.000728258048184216,32.4716911315918,52.04,3.11453151702881,0.0,0.0,17.0,37.3562355041504,3.48781371116638,0.0,0.0,24.1393203735352,1160.93017578125,12.0,0.0,0.0,4.9586329460144,0.0,0.0,1333.83264160156,0.660660147666931,-24.2355556488037,0.0,1811.68762207031,0.0,0.264956295490265,535.86962890625,1.0,0.0,0.0,0.0,1717.30029296875,0.136886715888977,51.3154640197754,0.0,1185.3466796875,0.0,0.0,0.111111111938953,0.0893483683466911,0.0,0.0,-0.0188184101134539,0.0,0.0,0.0,-0.0431985817849636,37.3279151916504,10.0,0.0,0.0187403708696365,0.0,0.0,6.0,0.0,23.9726657867432,0.00408648420125246,0.0,0.0,0.0,5.26933193206787,12.0,0.0,0.0,2.0,0.0,0.759599983692169,0.0,0.0,0.0,230.0,0.0,82.0,8.0,0.0,243.05199432373,0.0,1.29506874084473,5.13477373123169,1.27869057655334,248.12043762207,1.53364551067352,0.0,-281.692169189453,0.0,0.0,0.0,0.0,-31.0854816436768,0.0,6.0,0.0,70.7228,2.18034934997559,0.0,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,6.0,0.0,8.38790035247803,0.0,0.0923255681991577,0.0,0.0,0.247206509113312,0.0,0.0,8.1,0.0,3.40828402366864,0.0,2.28571428571429,8.90844917297363,0.0,11.0,0.304337441921234,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.4679254591465,0.0,0.0,0.0,0.1,-0.243182599544525,6.75047397613525,0.0,0.474111139774323,0.0,-0.0408797189593315,0.0,0.0,8.10000038146973,0.0833333358168602,2.4264,60.735294342041,0.0,3.40828394889832,0.131445854902267,-31.5643577575684,0.0,0.0,0.0,2.28571438789368,-5.30606269836426,0.0,0.0,1.0,0.0,9.0,0.117646478116512,0.0,0.0,0.0,0.175347775220871,0.0,1.0,0.0,69.061653137207,10.0,7.63876724243164,5.57311105728149,16.0168704986572,46.0,0.0,2.91012239456177,19.6915512084961,0.0,0.0,35.8915977478027,2.09265899658203,199.029998779297,-0.275414377450943,191.692321777344,0.0,3.32026290893555,1.24478983879089,99.6232147216797,3.5094678401947,0.666479587554932,9.21595287322998,0.0,4.32192802429199,11.9989995956421,7.56047773361206,0.441318511962891,0.607918739318848,0.527215540409088,0.0,4.69837713241577,1.11897313594818,0.0,0.176395237445831,0.0,360.2734375,4.26396894454956,17.0,0.0202860198915005,10.0,3.00332260131836,1.89999997615814,0.0,4.98938751220703,0.0,0.0,0.243258088827133,0.788675129413605,1.95252978801727,2.0,1.0,0.0,0.0,0.0,1.44913530349731,0.0,0.0,0.0,0.16666667163372,0.919957399368286,1.63299322128296,0.5,0.0,0.0,0.0,0.19245009124279,1.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,120.0,0.0,0.0,3.21700000762939,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,10.0,0.0402003787457943,0.0,6.0,0.532074570655823,0.0,0.0,0.0,0.0,0.0,0.0,0.276521116495132,0.354501157999039,0.0255804397165775,11.9089260101318,1.60652911663055,11.2731170654297,0.0,0.0,1.0,0.0136769022792578,14.7710237503052,45.82,1.44868838787079,0.0,0.0,10.0,12.660737991333,1.40419375896454,0.0,0.0,7.49455308914185,407.972198486328,6.0,0.0,0.0,1.49826681613922,0.0,0.0,443.266357421875,0.278470069169998,23.1112155914307,0.0,545.638305664062,0.0,0.243821561336517,187.235443115234,1.0,0.0,0.0,0.0,422.005798339844,0.0124225998297334,23.9438304901123,0.0,187.31413269043,0.0,0.0,0.0,0.0585465095937252,0.0,0.0,-0.000107118183223065,0.0,0.0,0.0,-0.0188273601233959,16.4599990844727,5.0,0.0,-0.0142387691885233,0.0,0.5,2.0,0.0,8.9408130645752,0.00449582654982805,0.0,0.0,0.0,0.333333343267441,6.0,2.0,0.0,1.0,0.0,0.595399975776672,0.0,0.0,0.0,88.0,1.0,46.0,5.0,1.0,130.081996917725,2.0,0.382407605648041,10.7975482940674,0.314776986837387,168.581115722656,0.308771222829819,0.0,-87.6122283935547,0.0,0.0,0.0,0.0,-14.727876663208,0.0,4.0,0.0,40.001,1.66876113414764,0.0,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,12.0,6.0,0.0,92.3588027954102,0.0,1.77187514305115,0.0,0.0,0.311087131500244,0.0,0.0,14.3520710059172,0.0,2.33333333333333,0.0,0.478710002519526,5.03999996185303,0.0,78.0,0.0732738450169563,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.125,0.0,-1.80262756347656,6.87090015411377,0.0,0.401108771562576,0.875,-0.149861738085747,12.0,0.0,14.3520708084106,3.5625,6.223,224.266525268555,0.0,2.33333325386047,11.3125,-404.269012451172,0.0,0.0,0.0,0.478709995746613,-33.6089706420898,0.0,0.0,0.0,10.0,0.0,0.353641510009766,0.0,0.0,0.0,0.228884190320969,0.0,0.0,0.0,0.0,22.0,17.4356994628906,18.6067218780518,34.9799118041992,172.0,0.0,10.3033609390259,43.7599983215332,0.0,0.0,0.0,13.6068620681763,214.119995117188,-0.189675450325012,0.0,0.0,0.0,17.2899150848389,0.0,9.8203125,15.9015398025513,0.0,0.0,5.45943164825439,11.9985313415527,17.0,13.7587175369263,0.588476479053497,0.410150408744812,0.0,9.5,1.16490066051483,0.0,10.7297611236572,0.0,473.56787109375,12.25,22.0,7.26495933532715,26.0,15.0,1.24000000953674,0.0,2.96157622337341,0.0,0.0,0.126115366816521,5.0,13.75,0.0,1.0,0.0,0.0,0.75,11.8125,0.0,0.0,0.0,6.40625,9.125,0.0,0.333333343267441,0.0,2.6875,0.0,6.140625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,680.0,0.0,0.125,6.35799980163574,0.0,0.5,0.0,0.0,0.941946685314178,0.0,0.0,0.0,4.06130933761597,25.576530456543,0.0,26.0,13.5892601013184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.2224998474121,0.0,114.553039550781,0.0,49.4208488464355,0.0,1.0,0.0,0.257881075143814,133.881103515625,0.0,19.625,0.0,0.0,26.0,318.319915771484,42.875,0.0,0.0,321.417358398438,4164.9453125,0.0,0.0,0.0,86.328125,0.0,0.0,6187.4697265625,5.75434112548828,-473.56787109375,0.0,12246.8056640625,0.888375282287598,0.0877137333154678,853.66650390625,1.0,0.0,0.0,0.0,13292.548828125,8.13638210296631,70.9697036743164,0.0,6848.66748046875,0.0,3.53702473640442,0.0,0.602841317653656,0.0,0.0,0.102716021239758,0.0,0.0,0.0,-0.126361042261124,33.4523048400879,0.0,0.0,-0.694082379341125,0.0,0.0,0.0,2.0,15.3650522232056,0.196705862879753,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.84999990463257,8.0,0.0,0.0,232.0,0.0,172.0,5.0,0.0,545.545986175537,0.0,23.7589130401611,3.34200167655945,53.3493461608887,473.56787109375,110.983833312988,0.0,-853.66650390625,0.0,0.0,0.0,0.0,-70.9697036743164,0.0,0.0,0.0,97.546,2.13744854927063,0.0,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,8.0,1.0,63.1978988647461,0.0,1.02427637577057,2.0,0.0,0.360156148672104,0.0,0.0,13.4320987654321,0.0,5.32544378698225,0.0,2.56,20.5208988189697,0.0,29.0,0.15759402513504,1.96925938129425,0.0,0.0,9.57081317901611,0.0,0.0,0.312158733606339,0.0,0.0,0.0,0.111111111111111,-0.483208984136581,10.6269121170044,0.0,0.470302999019623,0.0,-0.0695197060704231,0.0,0.0,13.4320983886719,0.113402299582958,0.0883,66.1103286743164,0.0,5.32544374465942,0.314383894205093,-102.336097717285,1.0,2.0,0.0,2.55999994277954,-14.7231845855713,2.0,0.0,4.0,0.0,9.0,0.43514958024025,133.843505859375,0.0,0.0,0.27084031701088,0.0,2.0,0.0,145.674011230469,17.0,9.98411464691162,9.80440139770508,15.9969272613525,88.0,0.0,5.53851985931396,35.0611038208008,0.0,0.290837466716766,225.497436523438,4.11751079559326,752.049987792969,-0.331128239631653,316.544769287109,0.0,8.16241455078125,2.97862076759338,489.998413085938,4.37377738952637,2.02296876907349,17.7366561889648,0.0,5.08746290206909,11.988395690918,12.5769853591919,1.48792099952698,0.914157330989838,0.466995984315872,0.0,8.04091262817383,1.37244856357574,1.0,0.867717504501343,0.0,326.356811523438,7.41695213317871,31.0,0.424282401800156,18.0,6.12906551361084,2.23000001907349,0.0,5.77528762817383,0.0,0.0,0.174916356801987,1.3893735408783,5.04838275909424,3.0,0.709162533283234,0.0,0.0,0.0,4.15119504928589,0.16666667163372,5.0,0.0,0.416814535856247,3.02827024459839,2.436678647995,0.5,0.5,0.0,0.0,1.62775564193726,3.02611374855042,0.0,0.0,0.0,0.0,0.0,70.5,0.0,0.0,1.0,0.0,470.0,0.0,0.0,0.381000012159348,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0414556711912155,0.0,0.0,18.0,0.0965318158268929,0.0,11.0,0.687841296195984,0.0,0.0,0.0,0.0,0.0,0.0,1.06475031375885,0.0762312114238739,0.0385411605238914,20.0433826446533,0.594095408916473,19.8272018432617,0.0,0.0,2.0,0.0963851436972618,29.4599361419678,75.02,3.26715970039368,0.0,0.0,18.0,32.9862174987793,5.18520259857178,0.0,0.0,31.4238185882568,1041.53112792969,6.0,0.0,0.0,7.75214290618896,0.0,1.0,1230.83728027344,0.576763868331909,172.889236450195,0.0,1761.60913085938,0.0,0.213853999972343,712.371337890625,1.0,0.0,1.0,2.0,1847.65576171875,0.0959113389253616,49.7296447753906,0.0,1454.66540527344,0.0,0.0,0.0,0.489242106676102,0.0,1.0,-0.169310256838799,0.0,0.0,0.0,0.0462423600256443,65.2073364257812,4.0,0.0,-0.407505929470062,0.0,0.944940805435181,3.0,0.0,31.9397869110107,0.376046687364578,0.0,0.0,0.0,6.63197565078735,6.0,2.0,0.0,1.0,0.0,0.276100009679794,1.0,0.0,0.0,204.0,0.0,88.0,7.0,2.0,220.142994880676,2.0,1.17214870452881,4.66518449783325,1.54383063316345,143.655548095703,2.00089716911316,0.0,-222.372940063477,0.0,0.0,0.0,2.0,-31.9929904937744,0.0,2.0,0.0,61.431,3.82734775543213,0.0,0.0
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.0,9.0,2.0,20.8824996948242,0.0,,0.0,0.0,,0.0,0.0,11.484375,0.0,4.88842975206612,0.0,2.57142857142857,12.0112419128418,0.0,18.0,,1.31037068367004,0.0,0.0,5.69378614425659,0.0,0.0,,0.0,0.0,0.0,0.1875,,,0.0,,0.235702261328697,,0.0,0.0,11.484375,0.287457466125488,2.1201,,0.0,4.88842964172363,0.499262422323227,,0.0,0.0,0.0,2.57142853736877,,2.0,0.0,2.0,0.0,15.0,,,0.0,0.0,0.277917504310608,0.0,3.0,1.0,,15.0,9.82960891723633,8.15331840515137,31.9720726013184,76.0,0.0,4.75172996520996,26.0267581939697,0.0,,,3.43533277511597,274.079986572266,-0.332738518714905,,0.0,,2.42537569999695,,3.40932416915894,1.62788236141205,,0.0,4.90689039230347,11.9989995956421,10.8364992141724,0.845230400562286,,,0.0,7.20270872116089,,0.0,0.508405804634094,0.0,,6.42463445663452,21.0,0.251451313495636,16.0,5.28236150741577,1.35000002384186,0.0,,0.0,0.0,,1.03745746612549,3.99895071983337,5.0,,0.0,0.0,0.0,2.63897085189819,0.0,5.0,0.5,0.25,2.04432225227356,0.0,0.444444447755814,0.338061690330505,0.0,0.0,1.077632188797,0.0,0.0,0.0,0.0,2.0,0.0,138.139999389648,0.0,1.0,1.0,0.0,384.0,0.0,0.0,0.989000022411346,0.0,0.800000011920929,0.0,0.0,0.113077633082867,0.0,0.0,3.0,0.111281804740429,0.0,0.0,16.0,0.119003258645535,1.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.391876012086868,,24.89111328125,,22.1354160308838,0.0,0.0,3.0,,31.9098377227783,138.14,2.38468384742737,0.0,0.0,16.0,26.0728435516357,3.01090502738953,0.0,0.0,22.8837566375732,858.672119140625,10.0,0.0,0.0,3.33648824691772,0.0,1.0,991.879455566406,0.35037836432457,,1.0,1340.83959960938,0.0,,,1.0,0.0,0.0,0.0,993.441223144531,0.0239986199885607,,0.0,866.182556152344,0.0,0.0,0.0,0.369802713394165,1.15470051765442,0.0,-0.196324601769447,1.0,0.125,0.0,-0.0423004776239395,,0.0,0.0,0.155019819736481,0.0,0.5,4.0,4.0,,-0.122808493673801,0.666666686534882,0.0,0.0,2.52506470680237,10.0,2.0,0.0,0.0,0.0,-0.625999987125397,0.0,0.0,0.0,215.0,1.0,76.0,8.0,0.0,220.168997764587,2.0,0.661933183670044,,0.826438367366791,,0.70060408115387,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,56.4481,,0.0,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,5.0,0.0,26.3542995452881,0.0,0.210754841566086,3.0,0.0,0.121078833937645,0.0,0.0,7.0,0.0,4.16666666666667,0.0,3.84,11.6196556091309,0.0,5.0,0.387045800685883,0.333333343267441,0.0,0.0,1.41421353816986,0.0,0.0,0.273187577724457,0.0,0.0,0.0,0.5,-0.193190559744835,7.13775205612183,0.0,0.513335287570953,0.0,-0.0492675602436066,0.0,0.0,7.0,0.0,0.7355,36.345329284668,0.0,4.16666650772095,0.0,-25.7023963928223,0.0,2.0,0.0,3.83999991416931,-6.55463838577271,0.0,0.0,2.0,0.0,5.0,0.266643792390823,59.5478019714355,0.0,0.0,0.285360097885132,0.0,3.0,0.0,96.6963424682617,7.0,6.08470726013184,4.30806064605713,15.9959173202515,24.0,0.0,2.10095357894897,15.7383441925049,0.0,0.163257017731667,68.3809356689453,0.956172466278076,154.020004272461,-0.31257238984108,265.103942871094,0.0,4.73462104797363,0.453263133764267,187.474060058594,3.96330833435059,0.201184466481209,12.9804983139038,0.0,3.80735492706299,11.789999961853,5.69867038726807,0.0589255653321743,0.741032481193542,0.58952671289444,0.0,3.30806040763855,1.36950576305389,0.0,0.0,0.0,305.200988769531,2.30209517478943,15.0,0.0,6.0,1.47839784622192,1.78999996185303,0.0,6.06276655197144,0.0,0.0,0.403482526540756,0.288675129413605,0.696923434734344,2.0,0.836742997169495,0.0,0.0,0.0,0.20412415266037,0.200000002980232,2.0,0.0,0.0,0.0,2.0,0.400000005960464,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,50.0,0.0,0.0,0.955999970436096,0.0,0.666666686534882,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.726812422275543,0.0,0.0,0.0,0.0,0.0,0.0,0.513981342315674,0.743733763694763,0.0355875007808208,8.54893779754639,3.40064716339111,6.99627590179443,0.0,0.0,3.0,0.0295267812907696,7.77074480056763,26.3,0.492799282073975,0.0,0.0,6.0,5.99627590179443,0.40824830532074,0.0,0.0,3.33209204673767,200.170608520508,0.0,0.0,0.0,0.20412415266037,0.0,0.0,184.141876220703,0.0481125228106976,165.459121704102,0.0,172.791488647461,0.0,0.441959112882614,257.940093994141,1.0,0.0,0.0,1.0,132.582962036133,0.0,30.9507808685303,1.0,74.7263870239258,0.0,0.0,0.0,0.272876739501953,0.0,0.0,-0.183973640203476,0.0,0.0,0.0,0.0750105679035187,14.9415559768677,1.0,0.0,-0.0217447988688946,0.0,0.0,0.0,0.0,6.69952726364136,-0.00594064220786095,0.5,0.0,0.0,0.0,0.0,7.0,0.0,0.0,1.0,0.862399995326996,0.0,0.0,0.0,45.0,0.0,24.0,4.0,1.0,92.0529975891113,1.0,0.0680413842201233,4.36751317977905,0.0580769516527653,99.6448287963867,0.0240562614053488,0.0,-70.4660263061523,0.0,0.0,0.0,1.0,-17.9702816009521,0.0,0.0,0.0,26.83,0.864230692386627,0.0,0.0
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,2.0,6.0,0.0,38.6747016906738,0.0,0.713966071605682,2.0,0.0,0.273091375827789,0.0,0.0,8.0,0.0,5.14285714285714,0.0,5.0,14.8452768325806,0.0,6.0,0.200073301792145,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.416275262832642,0.0,0.0,0.0,0.571428571428571,-0.274609535932541,5.6301646232605,0.0,0.425792247056961,0.0,-0.0695474445819855,2.0,0.0,8.0,0.0,-0.0213,48.6115837097168,0.0,5.14285707473755,0.0,-32.0682182312012,0.0,0.0,0.0,5.0,-8.12157726287842,0.0,0.0,4.0,0.0,0.0,0.445654660463333,3.71100640296936,0.0,0.0,0.105477936565876,0.0,4.0,0.0,68.1659164428711,8.0,8.25900745391846,6.54342746734619,34.9701538085938,28.0,0.0,3.68323659896851,21.5947227478027,0.0,0.0108595564961433,44.9678688049316,2.43716931343079,268.029998779297,-0.302606374025345,199.474639892578,0.0,3.10985374450684,1.27053391933441,131.589950561523,5.33647203445435,0.977464556694031,9.10039806365967,0.0,4.0,11.9985771179199,6.40577745437622,0.253546267747879,0.682194530963898,0.477859914302826,0.0,3.80806040763855,1.34930682182312,0.0,0.143747225403786,0.0,338.016235351562,2.68252205848694,19.0,0.0,7.0,1.56294882297516,1.67999994754791,0.0,3.37864899635315,0.0,0.0,0.0936203524470329,0.288675129413605,1.12993609905243,0.0,0.989140450954437,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.144337564706802,1.63299322128296,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.24000000953674,0.0,0.0,1.0,0.0,75.0,0.0,0.0,1.59300005435944,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.583724737167358,0.0,0.0,0.0,1.0,0.0,0.0,0.385073065757751,2.72415018081665,0.0266305897384882,23.7854957580566,0.211984843015671,11.4020309448242,0.0,0.0,4.0,0.126810878515244,11.2358455657959,4.44,0.40824830532074,0.0,0.0,7.0,10.8845453262329,0.55258584022522,0.0,0.0,12.8069496154785,388.758178710938,0.0,0.0,0.0,0.288675129413605,0.0,0.0,369.235046386719,0.223606795072556,57.2220497131348,0.0,357.774169921875,0.0,0.458673775196075,225.431503295898,1.0,0.0,0.0,0.0,289.829040527344,0.0,32.8666534423828,0.0,200.916656494141,0.0,0.0,0.0,0.194723755121231,0.0,1.0,-0.0948336124420166,0.0,0.0,0.0,-0.0846392065286636,18.0439414978027,0.0,0.0,0.141528129577637,0.0,0.0,0.0,0.0,8.70483875274658,-0.0368702225387096,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,1.65050005912781,0.0,0.0,0.0,61.0,0.0,28.0,5.0,1.0,144.96799659729,0.0,0.31622776389122,1.70214128494263,0.47037199139595,142.252593994141,0.253546267747879,0.0,-93.8415603637695,0.0,0.0,0.0,4.0,-23.7662563323975,0.0,0.0,0.0,40.1947,1.53754937648773,0.0,0.0
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,6.0,2.0,32.6351013183594,0.0,0.741105139255524,2.0,0.0,0.177737876772881,,,9.0,0.0,6.125,1.0,4.5,12.55006980896,,8.0,0.275856584310532,2.94168281555176,0.0,,0.0,0.0,0.0,0.272240787744522,0.0,0.0,0.0,0.625,-0.293222516775131,6.11876726150513,0.0,0.456180244684219,0.0,-0.0797972083091736,0.0,,9.0,0.0,-1.0456,30.5030574798584,0.0,6.125,0.0,-32.8539390563965,0.0,0.0,0.0,4.5,-8.94083023071289,0.0,0.0,4.0,0.0,3.0,0.469813466072083,102.727233886719,0.0,0.0,0.17384572327137,0.0,5.0,0.0,81.5413436889648,9.0,7.13175678253174,5.0255298614502,16.0169315338135,32.0,0.0,2.64748525619507,18.3139305114746,0.0,0.30689549446106,87.8257675170898,1.48252630233765,252.050003051758,-0.395336389541626,243.603088378906,,6.60893535614014,0.831697821617126,262.377685546875,3.20545434951782,0.424317121505737,19.7440586090088,0.0,4.16992521286011,11.9989995956421,7.11288404464722,0.136514842510223,0.704835057258606,0.594084858894348,,4.34606504440308,1.52007853984833,0.0,0.0223606806248426,,232.003112792969,2.85162401199341,19.0,0.0,8.0,1.9711971282959,1.35000002384186,0.0,4.29012537002563,0.0,,0.194774657487869,0.20412415266037,1.3690824508667,5.0,0.69310450553894,0.0,0.0,0.0,0.696923434734344,0.0,5.0,0.0,0.0,0.144337564706802,0.0,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,2.0,0.0,73.129997253418,0.0,0.0,2.0,2.0,102.0,0.0,0.0,-1.692999958992,,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.727759182453156,0.0,0.0,0.0,0.0,0.0,,0.78384792804718,0.976144015789032,0.0589849688112736,12.0433835983276,7.85927772521973,9.91000843048096,0.0,0.0,5.0,0.121120013296604,9.88239097595215,73.13,0.492799282073975,0.0,0.0,8.0,10.1034860610962,0.679412364959717,,,9.43529987335205,268.402252197266,0.0,,0.0,0.492799282073975,,0.0,265.09375,0.100000001490116,152.475830078125,0.0,265.697113037109,0.0,0.366119414567947,360.528137207031,1.0,0.0,2.0,0.0,229.585571289062,0.0,46.4546051025391,0.0,159.579406738281,,0.0,0.0,0.250739067792892,0.0,1.0,-0.0786714255809784,0.0,0.0,0.0,-0.0701884999871254,18.2276000976562,0.0,0.0,0.0912355184555054,,0.56462162733078,0.0,0.0,8.65108108520508,-0.0843341127038002,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.987999975681305,0.0,0.0,0.0,70.0,0.0,32.0,5.0,0.0,124.054997444153,1.0,0.182246178388596,7.66359901428223,0.1709805727005,91.1272506713867,0.0705412477254868,,-98.1504669189453,0.0,0.0,0.0,4.0,-26.7105484008789,,0.0,0.0,31.5396,1.08753669261932,0.0,0.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,21.0,8.0,161.808502197266,0.0,4.4367618560791,20.0,0.0,0.203410133719444,0.0,0.0,50.0,0.0,27.5625,0.0,24.1229672532858,73.4192123413086,0.0,67.0,0.229014441370964,14.2584552764893,0.0,0.0,35.7020988464355,0.0,9.0,0.345384538173676,0.0,0.0,0.0,0.63265306122449,-1.96409392356873,28.0978546142578,0.0,0.413227051496506,0.0,-0.0934091135859489,0.0,0.0,50.0,0.0,-3.49139999999999,370.494171142578,0.0,27.5625,0.0,-2106.88452148438,4.0,6.0,0.0,24.1229667663574,-100.200004577637,0.0,0.0,4.0,0.0,3.0,0.488202482461929,366.721496582031,0.0,0.0,0.283436745405197,0.0,31.0,0.0,702.206359863281,50.0,11.1920433044434,29.6468296051025,16.0093593597412,226.0,0.0,17.3447036743164,112.31078338623,0.0,0.354076534509659,3993.22802734375,13.6074419021606,9214.16015625,-0.39342188835144,677.993469238281,0.0,37.681999206543,8.61160182952881,3855.53686523438,3.94511389732361,5.67879629135132,36.382682800293,0.0,6.64385604858398,11.9961042404175,38.5513114929199,3.60171437263489,0.943778574466705,0.455509811639786,0.0,23.26194190979,1.3569393157959,10.0,2.13798570632935,0.0,668.991088867188,21.4922695159912,109.0,1.36850333213806,49.0,13.6391639709473,3.44000005722046,0.0,17.9457035064697,0.0,0.0,0.0462505519390106,4.36735963821411,10.2030916213989,11.0,0.645923495292664,0.0,0.0,0.0,7.80283355712891,0.60151731967926,15.0,0.0,0.733301997184753,4.33341693878174,7.78535652160645,0.476190477609634,0.0,0.0,0.0,2.8762583732605,8.43891620635986,0.0,0.0,0.0,4.0,0.0,288.510009765625,0.0,0.0,7.0,3.0,11054.0,0.333333343267441,0.0,1.73099994659424,0.0,0.909090936183929,0.0,2.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,49.0,0.0,1.0,0.0,0.654615461826324,0.0,0.0,0.0,0.0,0.0,0.0,3.7225935459137,21.2023410797119,0.0351281650364399,61.9770240783691,0.10327073931694,54.8117485046387,0.0,3.0,31.0,0.15790393948555,76.2852096557617,301.45,6.76315259933472,0.0,0.0,49.0,78.1247863769531,8.44970035552979,0.0,0.0,91.8885192871094,2751.74194335938,0.0,0.0,0.0,12.2703666687012,0.0,0.0,3028.30224609375,1.8962630033493,320.274353027344,0.0,3817.12817382812,0.0,0.0690142884850502,5889.77392578125,1.0,0.0,7.0,6.0,4121.736328125,0.191798701882362,133.127670288086,0.0,4517.76220703125,0.0,0.0,0.0,1.58742237091064,0.0,0.0,-0.684777438640594,0.0,0.0,0.0,0.217532187700272,690.70703125,0.0,0.0,0.176066890358925,0.0,7.88361215591431,0.0,20.0,207.545303344727,-1.26083564758301,3.92770051956177,0.0,0.0,18.2536315917969,0.0,50.0,0.0,0.0,0.0,-4.60459995269775,4.0,0.0,0.0,1620.0,0.0,226.0,20.0,4.0,662.365983009338,6.0,2.86808753013611,1.90451967716217,3.33178734779358,357.719116210938,3.65672850608826,0.0,-2034.23681640625,0.0,0.0,0.0,14.0,-96.7449951171875,0.0,0.0,0.0,170.6585,5.71538829803467,0.0,0.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,7.0,2.0,41.4679985046387,0.0,0.690183877944946,3.0,0.0,0.143465578556061,,,11.0,0.0,6.69421487603306,1.0,5.28925619834711,14.7364835739136,,11.0,0.332310140132904,2.40685200691223,0.0,,2.14913988113403,0.0,0.0,0.371431618928909,0.0,0.0,0.0,0.6,-0.462558478116989,8.61427783966064,0.0,0.353734880685806,0.0,-0.0921959355473518,0.0,,11.0,0.0,-0.491,62.6688499450684,0.0,6.69421482086182,0.0,-78.0439987182617,0.0,1.0,0.0,5.28925609588623,-15.5555238723755,0.0,0.0,3.0,0.0,3.0,0.440286844968796,120.365310668945,0.0,0.0,0.17403319478035,0.0,6.0,0.0,106.053596496582,11.0,7.78607320785522,6.18023014068604,16.0169315338135,42.0,,3.22244954109192,23.167516708374,0.0,0.29303190112114,132.072738647461,2.07832026481628,374.049987792969,-0.39327597618103,258.189727783203,,8.53063869476318,1.08756589889526,321.533874511719,3.3711256980896,0.591231405735016,20.7680206298828,0.0,4.45943164825439,11.9989995956421,8.69023418426514,0.267434865236282,0.875546514987946,0.501187145709991,,5.23991203308105,1.29520893096924,1.0,0.0949491783976555,,290.39306640625,3.8120710849762,23.0,0.0166666675359011,10.0,2.70689940452576,1.57000005245209,0.0,6.68824148178101,0.0,,0.168862283229828,0.492799282073975,1.63259243965149,5.0,0.706968069076538,0.0,0.0,0.0,1.04337978363037,0.0,5.0,0.0,0.0,0.402368932962418,1.51967132091522,0.428571432828903,1.0,0.0,0.0,0.0833333358168602,0.200000002980232,,0.0,,2.0,0.0,73.129997253418,0.0,0.0,2.0,2.0,176.0,0.0,0.0,-1.04100000858307,,0.75,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.628568410873413,0.0,0.0,0.0,0.0,0.0,,0.782781064510345,0.117306247353554,0.050560187548399,14.0433835983276,3.30225229263306,11.910008430481,0.0,0.0,6.0,0.0801209285855293,13.2144832611084,73.13,0.921654641628265,0.0,0.0,10.0,13.9889516830444,1.09341299533844,,,12.4355783462524,406.188507080078,0.0,,0.0,1.17466759681702,,0.0,411.59375,0.229099437594414,105.621078491211,0.0,443.177154541016,0.0,0.315609008073807,511.533660888672,1.0,0.0,2.0,0.0,398.604095458984,0.0,58.6382713317871,1.0,326.5283203125,,0.0,0.0,0.254033863544464,0.0,1.0,-0.064105212688446,0.0,0.0,0.0,-0.0765813440084457,28.0538749694824,1.0,0.0,0.0156038934364915,,0.669432938098907,0.0,1.0,13.7347602844238,0.00143692304845899,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,1.0,-0.342500001192093,0.0,0.0,0.0,105.0,0.0,42.0,6.0,0.0,148.076996803284,1.0,0.271764934062958,14.6327676773071,0.280407935380936,152.568649291992,0.20635224878788,,-189.999771118164,0.0,0.0,0.0,3.0,-37.8702507019043,,0.0,0.0,40.6576,1.23585224151611,0.0,0.0
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.0,12.0,0.0,91.5783004760742,0.0,1.76967144012451,2.0,0.0,0.20976822078228,0.0,0.0,17.4156378600823,0.0,6.02055164954029,0.0,2.64412070759625,36.6282081604004,0.0,48.0,0.250680088996887,10.5026302337646,0.0,0.0,20.5622844696045,0.0,9.0,0.172083988785744,0.0,6.72457647323608,0.0,0.0740740740740741,-0.251303762197495,14.4276475906372,0.0,0.458143830299377,0.0833333358168602,-0.0362229272723198,0.0,0.0,17.4156379699707,0.428855359554291,4.45,68.5562973022461,0.0,6.02055168151855,0.957115232944489,-100.116539001465,0.0,1.0,0.0,2.64412069320679,-14.4308004379272,0.0,0.0,3.0,2.0,3.0,0.430824011564255,98.5839080810547,0.0,0.0,0.258329272270203,0.0,2.0,0.0,329.832275390625,24.0,12.5839948654175,15.2683506011963,15.9969301223755,140.0,0.0,9.74446964263916,59.3697891235352,0.0,0.156189769506454,481.672271728516,9.15160655975342,2697.03002929688,-0.312500804662704,522.564270019531,0.0,13.8844585418701,8.10033226013184,763.129455566406,4.0418062210083,6.73385620117188,21.9976119995117,0.0,5.58496236801147,11.8999996185303,17.1125202178955,5.28741025924683,0.963443279266357,0.531985521316528,0.0,11.3430080413818,1.42095339298248,4.0,3.90157699584961,0.0,532.596374511719,11.4497766494751,54.0,2.88096141815186,27.0,10.0531797409058,3.44000005722046,0.0,9.63151454925537,0.0,0.0,0.17683082818985,2.71815133094788,8.49035167694092,3.0,0.843810260295868,0.0,0.0,0.235702261328697,6.93322563171387,0.388067483901978,3.0,0.0,1.08504247665405,5.38246870040894,5.90816974639893,0.5,0.0,0.23848395049572,0.0,4.33130502700806,4.98152256011963,0.0,1.77338373661041,0.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,1250.0,0.0,0.0,3.77500009536743,0.0,1.0,0.0,1.0,0.0721687823534012,0.0,0.0,3.0,0.327493518590927,0.25,0.0,27.0,0.699958086013794,0.0,0.0,0.827916026115417,0.0,0.0,0.0,0.0,0.0,0.0,1.20905148983002,0.3070268034935,0.0348515510559082,26.3234062194824,4.35433435440063,28.3283672332764,0.0,0.0,2.0,0.122658342123032,45.7670211791992,43.37,6.69865083694458,0.0,0.0,27.0,50.3246421813965,11.0493059158325,0.0,0.0,41.9925537109375,2061.10766601562,0.0,0.0,2.0,15.3331117630005,0.0,0.0,2570.13842773438,2.00180125236511,413.9482421875,0.0,4063.06591796875,0.20412415266037,0.213890850543976,921.747436523438,1.0,0.0,0.0,3.0,4335.7607421875,0.758997678756714,44.8608093261719,0.0,3458.48876953125,0.0,0.154462784528732,0.0,0.390694141387939,0.0,0.0,-0.18057207763195,0.0,0.0,0.0,-0.00281045073643327,117.562400817871,2.0,0.0,0.00770367262884974,0.0,0.0833333358168602,0.0,9.0,51.5498733520508,-0.0109257949516177,0.447213590145111,0.0,0.0,5.91708946228027,0.0,4.0,5.27934312820435,1.0,1.0,0.554099977016449,3.0,0.0,0.0,472.0,0.0,140.0,11.0,3.0,300.2279920578,2.0,5.0820951461792,0.292385697364807,8.40726089477539,108.616027832031,11.3521718978882,0.0,-158.617980957031,0.0,0.0,0.0,8.0,-22.8631992340088,0.0,0.0,0.0,92.264,3.02646207809448,0.0,0.0
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,4.0,9.0,0.0,25.7005996704102,0.0,,0.0,0.0,,0.0,0.0,13.005,0.0,4.83555555555556,0.0,2.4,9.88482761383057,0.0,31.0,,1.53261888027191,0.0,0.0,12.8930206298828,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,,0.0,,4.0,0.0,13.0050001144409,0.16666667163372,6.1982,,0.0,4.83555555343628,0.536491930484772,,0.0,0.0,0.0,2.40000009536743,,1.0,0.0,0.0,0.0,14.0,,,0.0,0.0,0.168600007891655,0.0,0.0,0.0,,18.0,9.7629337310791,11.6614713668823,34.9720077514648,100.0,0.0,6.39368438720703,34.1111717224121,0.0,,,5.25902843475342,270.059997558594,-0.355713248252869,,0.0,,3.85741233825684,,6.6611008644104,2.19124722480774,,0.0,5.16992521286011,11.9985237121582,12.861442565918,1.61290204524994,,,0.0,8.54171371459961,,0.0,0.932097136974335,0.0,,8.36366748809814,22.0,0.555804252624512,20.0,7.18527793884277,2.11999988555908,0.0,,0.0,0.0,,1.60947573184967,5.54163694381714,2.0,,0.0,0.0,0.0,5.05364370346069,0.0,2.0,0.0,0.5,3.56174755096436,0.0,0.444444447755814,0.0,0.0,0.0,2.5759220123291,0.0,0.0,0.0,0.0,0.0,0.0,18.4599990844727,0.0,0.0,0.0,0.0,571.0,0.333333343267441,0.0,4.15999984741211,0.0,0.800000011920929,0.0,2.0,0.0,0.0,0.0,0.0,0.0520833320915699,0.0,0.0,20.0,0.152568072080612,0.0,12.0,,0.0,0.0,0.0,0.0,0.0,0.0,,7.12356090545654,,50.3999519348145,,29.1353168487549,0.0,0.0,0.0,,48.2706336975098,18.46,3.86641621589661,0.0,0.0,20.0,65.4706115722656,4.97002696990967,0.0,0.0,42.8632583618164,1362.29150390625,12.0,0.0,0.0,8.09933853149414,0.0,0.0,1614.326171875,0.890355944633484,,0.0,2323.45483398438,0.0,,,1.0,0.0,0.0,0.0,2298.24780273438,0.242063492536545,,0.0,1653.79333496094,0.0,0.0,0.0,0.523164927959442,0.0,0.0,-0.147959813475609,0.0,0.0,0.0,-0.22543115913868,,0.0,0.0,-0.067031167447567,0.0,0.0,8.0,12.0,,0.0605561919510365,0.0,0.0,0.0,9.51926708221436,12.0,0.0,0.0,0.0,0.0,2.66899991035461,0.0,0.0,0.0,280.0,0.0,100.0,8.0,0.0,317.94199180603,0.0,1.91560888290405,,1.77332270145416,,2.30344223976135,0.0,,0.0,0.0,0.0,0.0,,0.0,4.0,0.0,73.072,,0.0,0.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0,8.0,1.0,86.3414001464844,0.0,0.143070444464684,0.0,0.0,0.280473530292511,0.0,0.0,13.9591836734694,0.0,5.080078125,0.0,2.08601177003169,11.4884490966797,0.0,38.0,0.280363976955414,3.81983685493469,0.0,0.0,14.0497217178345,0.0,0.0,0.570268034934998,0.0,0.0,0.0,0.0,-0.75006228685379,11.5617256164551,0.0,0.497125327587128,0.0,-0.077862337231636,2.0,0.0,13.9591836929321,0.16573129594326,3.5692,138.216751098633,0.0,5.080078125,0.453905135393143,-181.79377746582,0.0,0.0,0.0,2.08601188659668,-18.8716163635254,0.0,0.0,0.0,0.0,17.0,0.31678718328476,72.2919769287109,0.0,0.0,0.197130918502808,0.0,0.0,0.0,104.154815673828,19.0,12.0512847900391,12.7085199356079,78.91943359375,106.0,0.0,7.06558513641357,38.1115493774414,0.0,0.146841645240784,136.992767333984,5.91639375686646,442.049987792969,-0.300641745328903,211.562408447266,0.0,8.16159820556641,4.4208607673645,278.263854980469,6.01527261734009,3.58255457878113,16.5780849456787,0.0,5.24792766571045,11.9988346099854,13.7316865921021,2.28682661056519,0.885336756706238,0.539448976516724,0.0,9.01974487304688,1.35336148738861,0.0,1.42971575260162,0.0,420.0205078125,8.53448677062988,26.0,0.776680588722229,21.0,7.78956651687622,2.45000004768372,0.0,8.1758975982666,0.0,2.0,0.148967191576958,1.54314255714417,6.83024263381958,3.0,0.853158354759216,0.0,0.0,0.0,5.66599321365356,0.0,3.0,0.0,0.656827688217163,3.65047097206116,0.0,0.5,0.0,0.0,0.0,2.53844237327576,0.0,0.0,0.0,0.0,1.0,0.0,60.1599998474121,0.0,0.0,0.0,0.0,592.0,0.0,0.0,1.80400002002716,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0614449754357338,0.0,0.0,21.0,0.17352993786335,1.0,12.0,0.429731965065002,0.0,0.0,0.0,0.0,0.0,0.0,0.565217971801758,1.45323026180267,0.0336739085614681,107.425109863281,0.84326708316803,33.1357192993164,0.0,0.0,0.0,0.0123744886368513,56.2714385986328,60.16,4.3491005897522,0.0,0.0,21.0,76.1769180297852,7.69994640350342,0.0,0.0,118.756385803223,1727.15197753906,12.0,0.0,0.0,12.7544097900391,0.0,0.0,2103.46752929688,1.01051509380341,-69.1876525878906,0.0,3153.36572265625,0.0,0.228440493345261,647.528869628906,1.0,0.0,0.0,2.0,3470.5986328125,0.262178868055344,54.9106826782227,0.0,2836.1240234375,0.0,0.0,0.0,0.302769124507904,0.0,0.0,-0.0717527121305466,0.0,0.0,0.0,0.0102145653218031,43.5010032653809,10.0,0.0,-0.0514332093298435,0.0,0.200000002980232,7.0,0.0,28.1461296081543,-0.180026113986969,0.0,0.0,0.0,17.2629127502441,12.0,0.0,0.0,4.0,0.0,1.20550000667572,0.0,0.0,0.0,250.0,0.0,106.0,7.0,0.0,373.966993331909,2.0,2.17456483840942,4.0234203338623,3.44091868400574,280.750061035156,4.74156284332275,0.0,-369.265014648438,0.0,0.0,0.0,0.0,-38.3325996398926,0.0,5.0,0.0,79.5614,3.24275827407837,0.0,0.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,4.0,1.0,32.684398651123,0.0,1.39131666188064e-08,0.0,0.0,0.368321001529694,0.0,0.0,6.125,1.0,2.52,0.0,1.8,9.29282760620117,0.0,7.0,0.22375924885273,1.0,0.0,0.0,2.14913988113403,0.0,0.0,0.432215422391891,0.0,0.0,0.0,0.0,-0.379224181175232,5.26193475723267,0.0,0.48434254527092,0.0,-0.0858713909983635,0.0,0.0,6.125,0.0833333358168602,0.4709,41.8266067504883,0.0,2.51999998092651,0.16666667163372,-36.6985054016113,0.0,2.0,0.0,1.79999995231628,-8.30999755859375,1.0,0.0,0.0,0.0,7.0,0.354787170886993,96.8664703369141,0.0,0.0,0.22392526268959,0.0,0.0,0.0,54.945987701416,8.0,8.70703887939453,4.83798217773438,31.972677230835,36.0,0.0,2.44545483589172,15.6091718673706,0.0,0.311384707689285,48.209400177002,1.61483955383301,88.0400009155273,-0.344622194766998,176.62809753418,0.0,6.52548789978027,0.843632221221924,154.97282409668,4.76155948638916,0.508315861225128,20.9766826629639,0.0,4.0,11.9985370635986,5.98312759399414,0.229576617479324,0.558733403682709,0.449119031429291,0.0,3.78769373893738,1.28824877738953,0.0,0.081989161670208,0.0,214.216461181641,3.37694931030273,12.0,0.0,8.0,2.19858479499817,1.46000003814697,0.0,3.3238537311554,0.0,0.0,0.250124216079712,0.577350258827209,1.73736357688904,4.0,0.688615262508392,0.0,1.0,0.0,0.971404492855072,0.0,4.0,0.5,0.0,0.451184451580048,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,84.8099975585938,0.0,0.0,2.0,0.0,61.0,0.0,0.0,-0.27700001001358,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.0,0.0166666675359011,0.0,0.0,8.0,0.0298142395913601,0.0,6.0,0.567784607410431,0.0,0.0,0.0,0.0,0.0,0.0,0.498172044754028,0.143413692712784,0.0674311593174934,15.6221981048584,10.2918643951416,10.666618347168,0.0,0.0,0.0,2.64411603723147e-09,15.8048448562622,84.81,0.741581618785858,0.0,0.0,8.0,11.336124420166,1.09341299533844,0.0,0.0,7.77965068817139,377.447143554688,6.0,0.0,0.0,1.02022004127502,0.0,2.0,397.783996582031,0.191899105906487,42.1732559204102,0.0,466.390472412109,0.0,0.39274725317955,272.942993164062,1.0,0.0,1.0,0.0,316.25390625,0.0,47.6898078918457,0.0,109.178558349609,0.0,0.0,0.0,0.217491880059242,0.0,0.0,-0.164597168564796,0.0,0.0,0.0,0.126476287841797,11.7038335800171,1.0,0.0,-0.108617559075356,0.0,0.0,2.0,0.0,6.44189834594727,0.037992499768734,0.0,0.0,0.0,0.5,6.0,0.0,0.0,0.0,0.0,-0.378699988126755,0.0,0.0,0.0,54.0,0.0,36.0,3.0,0.0,124.123999595642,0.0,0.20674255490303,13.9253196716309,0.235394597053528,134.454833984375,0.176258653402328,0.0,-117.970169067383,0.0,0.0,0.0,0.0,-26.7131252288818,0.0,2.0,0.0,30.9488,1.93808114528656,0.0,0.0
-InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,1.0,11.0,5.0,65.4400024414062,0.0,1.29614639282227,2.0,0.0,0.185829058289528,0.0,0.0,18.05,0.0,8.44444444444444,2.0,4.49632653061224,22.7653121948242,0.0,32.0,0.277657568454742,0.721124768257141,0.0,0.0,4.38449954986572,0.0,0.0,0.455674350261688,0.0,0.0,0.0,0.3,-1.29434084892273,11.7163114547729,0.0,0.424465477466583,0.0,-0.120936639606953,1.0,0.0,18.0499992370605,0.0453609228134155,-2.0775,149.076675415039,0.0,8.44444465637207,0.200232788920403,-423.451599121094,0.0,0.0,0.0,4.4963264465332,-39.5651702880859,1.0,0.0,4.0,0.0,6.0,0.406928539276123,244.36116027832,0.0,0.0,0.236936092376709,0.0,6.0,0.0,178.079498291016,20.0,9.31863594055176,11.0361700057983,34.9688529968262,94.0,0.0,6.2334156036377,37.6026878356934,0.0,0.42722299695015,505.833953857422,4.42028713226318,916.109985351562,-0.410329908132553,311.341033935547,0.0,20.0142383575439,2.9263744354248,884.362731933594,3.55236673355103,1.83934283256531,34.9914131164551,0.0,5.32192802429199,11.9962682723999,15.2840929031372,1.07265913486481,0.930159211158752,0.51526814699173,0.0,9.45512580871582,1.34666216373444,5.0,0.500965774059296,0.0,327.614501953125,7.93339157104492,36.0,0.243076831102371,20.0,6.81060647964478,1.24000000953674,0.0,8.24293422698975,0.0,0.0,0.083375409245491,1.32572078704834,5.07336950302124,10.0,0.572776973247528,0.0,0.0,0.0,3.54913663864136,0.0,10.0,0.333333343267441,0.499979764223099,1.90129578113556,0.0,0.454545468091965,1.41421353816986,0.0,0.0,1.19747889041901,0.0,0.0,0.0,0.0,5.0,0.0,155.410003662109,0.0,0.0,5.0,5.0,830.0,0.0,0.0,-1.57200002670288,0.0,0.833333313465118,0.0,1.0,0.0,0.0,0.0,8.0,0.0261891391128302,0.0,0.0,20.0,0.0653670728206635,0.0,0.0,0.544325649738312,0.0,0.0,0.0,1.0,0.0,0.0,1.54615437984467,1.15498006343842,0.0611764006316662,34.2140007019043,0.0943935886025429,25.8545761108398,0.0,0.0,6.0,0.110627517104149,35.5663452148438,155.41,3.65507459640503,0.0,0.0,20.0,43.9893760681152,5.42832183837891,0.0,0.0,42.746940612793,974.084228515625,0.0,0.0,0.0,7.41556262969971,0.0,0.0,1103.50927734375,0.53071403503418,50.7063789367676,0.0,1464.90405273438,0.0,0.138348758220673,1624.69421386719,1.0,0.0,5.0,1.0,1562.07922363281,0.0991452634334564,104.16423034668,0.0,1299.62817382812,0.0,0.0,0.0,0.822011291980743,0.0,1.0,-0.318532943725586,0.0,0.0,0.0,-0.120017521083355,66.4307861328125,0.0,0.0,0.164539396762848,0.0,2.74945116043091,0.0,4.0,31.4528312683105,-0.395425349473953,1.62648916244507,0.0,0.0,7.27411651611328,0.0,9.0,0.0,0.0,0.0,-1.07469999790192,0.0,0.0,0.0,325.0,0.0,94.0,10.0,0.0,297.565993309021,1.0,1.07959830760956,4.75953912734985,1.29679822921753,260.634643554688,1.42665159702301,0.0,-740.331481933594,0.0,0.0,0.0,3.0,-69.1728210449219,0.0,0.0,0.0,67.052,2.17723107337952,0.0,0.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.0,0.0,32.5885009765625,0.0,0.104613594710827,6.0,0.0,0.153753161430359,0.0,0.0,7.0,0.0,6.0,0.0,6.0,9.70365619659424,0.0,4.0,0.373086482286453,5.67623996734619,0.0,0.0,0.0,0.0,0.0,0.349846035242081,0.0,0.0,0.0,0.333333333333333,-0.202943339943886,6.76460123062134,0.0,0.500748217105865,0.0,-0.0548364594578743,0.0,0.0,7.0,0.0,1.3176,52.5252571105957,0.0,6.0,0.0,-30.4695510864258,0.0,1.0,0.0,6.0,-8.23304843902588,0.0,0.0,1.0,0.0,6.0,0.133334532380104,58.9797286987305,0.0,0.0,0.22660993039608,0.0,2.0,0.0,97.6129608154297,7.0,6.97365760803223,4.29499959945679,16.0059242248535,22.0,0.0,2.14638590812683,16.6963443756104,0.0,0.152214884757996,56.6246223449707,1.04676640033722,154.009994506836,-0.382098793983459,251.919540405273,0.0,7.2221040725708,0.493239730596542,146.136840820312,3.51526832580566,0.220622062683105,18.6388072967529,0.0,3.80735492706299,11.9886989593506,5.5355339050293,0.0903391689062119,0.62628835439682,0.56953239440918,0.0,3.41421365737915,1.20361518859863,0.0,0.0261891391128302,0.0,328.497009277344,2.06066012382507,15.0,0.0,6.0,1.20710682868958,2.00999999046326,0.0,5.61990880966187,0.0,0.0,0.245679840445518,0.0,0.676776707172394,1.0,0.847785115242004,0.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,0.0,0.176776692271233,1.91925978660583,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,56.0,0.0,0.0,1.5110000371933,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.650153994560242,0.0,0.0,0.0,0.0,0.0,0.0,0.377149969339371,1.15777599811554,0.0481030382215977,7.77446889877319,12.3466272354126,6.33209180831909,0.0,0.0,2.0,0.0154648581519723,5.33209180831909,17.07,0.0,0.0,0.0,6.0,4.33209180831909,0.0,0.0,0.0,3.33209204673767,247.237609863281,0.0,0.0,0.0,0.0,0.0,0.0,223.977874755859,0.0,116.362342834473,0.0,185.55012512207,0.0,0.513765335083008,224.772659301758,1.0,0.0,0.0,0.0,139.16032409668,0.0,39.886661529541,0.0,92.1725997924805,0.0,0.0,0.0,0.139346495270729,0.0,0.0,-0.0563381053507328,0.0,0.0,0.0,-0.012733674608171,13.9179563522339,4.0,0.0,-0.0030517578125,0.0,0.0,0.0,0.0,6.54187297821045,-0.00335530028678477,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,5.0,1.07599997520447,0.0,0.0,0.0,54.0,0.0,22.0,5.0,1.0,88.0649976730347,1.0,0.0,30.3017425537109,0.0,135.557189941406,0.0,0.0,-78.6358184814453,0.0,0.0,0.0,0.0,-21.2478523254395,0.0,0.0,0.0,30.018,1.04007875919342,0.0,0.0
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,4.0,0.0,25.3031997680664,0.0,0.57854562997818,2.0,0.0,0.337501972913742,,,7.0,0.0,4.16666666666667,1.0,2.66666666666667,7.74403476715088,,6.0,0.134423971176147,0.5,0.0,,0.0,0.0,0.0,0.378509759902954,0.0,0.0,0.0,0.333333333333333,-0.180702924728394,3.85870146751404,0.0,0.390480935573578,0.0,-0.0682575330138206,0.0,,7.0,0.0,0.47078,35.610897064209,0.0,4.16666650772095,0.0,-17.0008659362793,0.0,0.0,0.0,2.66666674613953,-6.42179441452026,0.0,0.0,2.0,0.0,5.0,0.405166447162628,73.5894165039062,0.0,0.0,0.232184827327728,0.0,2.0,0.0,58.4709510803223,7.0,6.44725561141968,3.95699596405029,16.0168170928955,24.0,,1.85312235355377,12.7159652709961,0.0,0.239917784929276,27.9143981933594,0.897412657737732,79.0400009155273,-0.269746214151382,190.628234863281,,2.86014747619629,0.513527154922485,91.0071182250977,3.0316948890686,0.146703124046326,9.32471370697021,0.0,3.80735492706299,11.9989995956421,5.69867038726807,0.0,0.406741470098495,0.567864060401917,,3.34606528282166,1.36351144313812,0.0,0.0,,233.138229370117,2.09077024459839,12.0,0.0,6.0,1.73205077648163,1.35000002384186,0.0,1.97783648967743,1.0,,0.486229360103607,0.20412415266037,0.866025388240814,4.0,0.760082185268402,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.15470051765442,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,56.4599990844727,0.0,0.0,0.0,0.0,48.0,0.0,0.0,-0.0560000017285347,,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,,6.0,0.0,0.0,0.0,0.621490240097046,0.0,0.0,0.0,0.0,0.0,,0.296703338623047,0.13972644507885,0.0304006282240152,8.85443305969238,6.22354173660278,7.41200971603394,0.0,0.0,2.0,0.149932727217674,7.41200971603394,56.46,0.61237245798111,0.0,0.0,6.0,7.35654258728027,0.61237245798111,,,4.0517430305481,169.15576171875,0.0,,0.0,0.0,,0.0,160.652328491211,0.0707106813788414,74.5288391113281,0.0,153.962753295898,0.0,0.504935622215271,146.433700561523,1.0,0.0,0.0,0.0,118.846786499023,0.0,30.2611846923828,0.0,43.5250205993652,,0.0,0.0,0.147364437580109,0.333333343267441,1.0,-0.0776967480778694,0.0,0.5,0.0,0.059097658842802,9.8223991394043,0.0,0.0,-0.0777772441506386,,0.0,0.0,0.0,4.47349452972412,0.0226941145956516,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.373800009489059,0.0,1.0,0.0,36.0,0.0,24.0,3.0,1.0,94.0529985427856,1.0,0.131200969219208,30.6949443817139,0.0734002366662025,116.099403381348,0.0,,-55.4265823364258,0.0,0.0,0.0,1.0,-20.9364719390869,,0.0,0.0,23.788,1.30231940746307,0.0,0.0
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,,4.0,0.0,24.3442993164062,0.0,0.60213702917099,2.0,0.0,0.299942165613174,,,6.0,0.0,3.2,1.0,3.0,10.3636560440063,,4.0,0.162733852863312,0.0,0.0,,0.0,0.0,0.0,0.242888510227203,0.0,0.0,0.0,0.4,-0.0841955691576004,4.02105522155762,,0.337212204933167,0.0,-0.0249207317829132,0.0,,6.0,0.0,0.6195,22.8489856719971,0.0,3.20000004768372,0.0,-7.92043733596802,0.0,0.0,0.0,3.0,-2.34434056282043,0.0,0.0,2.0,0.0,3.0,0.466929227113724,0.0,0.0,0.0,0.173511236906052,0.0,2.0,0.0,71.2229156494141,6.0,6.26775693893433,4.00978231430054,16.0168151855469,20.0,,1.85312235355377,13.6163444519043,0.0,0.0,24.6889152526855,1.05552649497986,139.029998779297,-0.275305658578873,232.214752197266,,2.31813073158264,0.597033798694611,80.4955825805664,2.98603677749634,0.0577350258827209,7.55801868438721,0.0,3.58496260643005,11.9989995956421,4.99156379699707,0.0,0.496519386768341,0.532968997955322,,2.80806040763855,1.33711040019989,0.0,0.0,,306.71142578125,1.92166829109192,14.0,0.0,5.0,1.39384686946869,1.46000003814697,0.0,2.21283411979675,0.0,,0.128855422139168,0.288675129413605,0.288675129413605,3.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,3.0,0.0,0.0,0.0,1.41421353816986,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.148000001907349,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.757111489772797,0.0,0.0,0.0,0.0,0.0,,0.26244729757309,0.116417437791824,0.0246421173214912,7.49444532394409,2.6424560546875,6.24582433700562,0.0,0.0,2.0,0.149746030569077,6.05202198028564,32.67,0.577350258827209,0.0,0.0,5.0,4.8303689956665,0.288675129413605,,,1.33209192752838,155.774703979492,0.0,,0.0,0.0,,0.0,141.738693237305,0.141421362757683,157.718063354492,0.0,131.109191894531,0.0,0.479591101408005,106.319328308105,1.0,0.0,0.0,0.0,81.178466796875,0.0,15.2014923095703,0.0,14.9287261962891,,0.0,0.0,0.061939962208271,0.0,1.0,-0.0365616530179977,0.0,0.0,0.0,0.0336116552352905,10.3555974960327,0.0,0.0,-0.0252580642700195,,0.0,0.0,0.0,4.72752046585083,-0.00276192044839263,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.341199994087219,0.0,0.0,0.0,29.0,0.0,20.0,3.0,2.0,80.0459985733032,1.0,0.199156388640404,1.94926714897156,0.0577350258827209,74.4966812133789,0.0,,-25.8237438201904,0.0,0.0,0.0,1.0,-7.64347362518311,,0.0,0.0,24.099,1.20608401298523,0.0,0.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,2.0,10.0,1.0,73.4293975830078,0.0,1.05864787101746,3.0,0.0,0.127522051334381,0.0,,14.409972299169,0.0,4.83555555555556,0.0,2.96296296296296,19.0188980102539,0.0,24.0,0.346959799528122,4.25141477584839,0.0,0.0,8.66465663909912,0.20412415266037,0.0,0.479047656059265,0.0,3.04661583900452,0.526099443435669,0.210526315789474,-0.704121708869934,13.8328275680542,0.0,0.494719505310059,0.235702261328697,-0.0712776929140091,2.0,0.0,14.4099721908569,0.534517824649811,2.2551,182.940841674805,0.0,4.83555555343628,0.611966192722321,-268.893096923828,1.0,1.0,0.0,3.32179927825928,-27.2198390960693,0.0,0.0,2.0,2.0,7.0,0.306091755628586,99.3662033081055,0.0,0.0,0.361884593963623,0.0,4.0,0.0,198.943588256836,18.0,10.2970247268677,11.6253547668457,34.9698524475098,98.0,0.0,6.3803915977478,38.9811019897461,0.0,0.16079506278038,292.414520263672,6.54668951034546,783.049987792969,-0.333471715450287,321.931854248047,0.0,12.2821369171143,3.6277871131897,473.187164306641,4.24156522750854,1.9515814781189,19.8750381469727,0.0,5.16992521286011,11.9885129928589,13.5520420074463,1.29303812980652,0.860375463962555,0.599315762519836,0.0,8.22198104858398,1.4001270532608,1.0,0.654129087924957,0.0,518.601806640625,8.92741012573242,32.0,0.438279777765274,19.0,6.22370290756226,2.33999991416931,0.0,11.0101890563965,0.0,0.0,0.198114201426506,2.87827062606812,3.81488442420959,2.0,0.839204907417297,0.0,0.0,0.40824830532074,3.0507926940918,0.5,3.0,0.0,0.873700141906738,1.79766476154327,1.99053585529327,0.5,0.0,0.20412415266037,0.0,1.38413953781128,2.00788974761963,,1.41421353816986,0.0,0.0,0.0,46.5299987792969,0.20412415266037,0.0,1.0,0.0,660.0,0.0,0.564972102642059,2.25799989700317,0.0,1.0,0.0,1.0,0.231455028057098,0.0,0.0,2.0,0.363080412149429,0.142857149243355,0.0,19.0,0.332137167453766,0.0,6.0,0.520952343940735,0.0,0.0,0.0,0.0,0.0,0.0,0.765714704990387,3.99240350723267,0.0321619212627411,35.7489128112793,0.112147636711597,24.2318420410156,0.0,0.0,4.0,0.0765315592288971,45.6188163757324,49.36,4.65575790405273,0.0,0.0,19.0,31.4449653625488,4.4578537940979,0.0,0.0,28.8032245635986,1129.82739257812,6.0,0.0,0.0,5.38220500946045,0.0,0.0,1334.72595214844,2.25885272026062,25.8957386016846,0.0,1690.16064453125,0.364507406949997,0.224032878875732,908.311828613281,1.0,0.0,1.0,1.0,1475.34790039062,0.248154699802399,63.9223670959473,0.0,1248.18127441406,,0.0186339002102613,0.0,0.428459763526917,0.0,0.0,-0.172083809971809,0.0,0.0,0.0,-0.156778424978256,67.3389739990234,5.0,0.0,0.15294186770916,0.0,0.5,2.0,2.0,32.9452285766602,0.00575218442827463,0.666666686534882,0.0,0.0,1.77103018760681,6.0,7.0,2.77290391921997,1.0,0.0,1.99810004234314,2.0,0.0,0.0,292.0,0.0,98.0,9.0,2.0,275.045992851257,1.0,2.33361291885376,3.55377244949341,2.13516902923584,296.0361328125,2.20566248893738,,-435.124664306641,0.0,0.0,0.0,1.0,-44.0473289489746,0.0,4.0,0.0,68.6375,1.76399052143097,0.0,0.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0,7.0,1.0,63.2957000732422,0.0,0.00594524899497628,0.0,0.0,0.193266198039055,0.0,0.0,9.2421875,0.0,3.53875236294896,0.0,1.546875,11.0948629379272,0.0,21.0,0.354641288518906,7.31527996063232,0.0,0.0,14.2854290008545,0.0,0.0,0.353314280509949,0.0,0.0,0.0,0.0,-0.325112104415894,10.9006795883179,0.0,0.514588415622711,0.0785674229264259,-0.0511041544377804,0.0,0.0,9.2421875,0.37359693646431,3.1682,69.1927947998047,0.0,3.53875231742859,0.648104131221771,-63.6697044372559,0.0,0.0,0.0,1.546875,-10.0081987380981,1.0,0.0,0.0,0.0,14.0,0.169150963425636,60.027515411377,0.0,0.0,0.135666489601135,0.0,0.0,0.0,126.646438598633,14.0,9.57759189605713,7.52705049514771,15.9949178695679,78.0,0.0,4.51230764389038,29.023136138916,0.0,0.135643973946571,116.537292480469,3.35381817817688,443.019989013672,-0.308753460645676,286.182525634766,0.0,9.57614898681641,2.40281534194946,263.338928222656,5.70482206344604,1.74249362945557,21.6391925811768,0.0,4.80735492706299,11.8500003814697,9.54360580444336,1.19888663291931,0.865033209323883,0.562603712081909,0.0,6.84333658218384,1.24634313583374,0.0,0.643220901489258,0.0,382.509765625,6.28625202178955,23.0,0.374415785074234,16.0,5.42673015594482,2.55999994277954,0.0,8.78800106048584,0.0,0.0,0.134866386651993,0.894173979759216,4.83833599090576,1.0,0.86435604095459,0.0,0.0,0.0,4.03695344924927,0.0,2.0,0.0,0.191638320684433,2.77318382263184,0.0,0.428571432828903,0.0,0.0,4.0,1.97690010070801,0.0,0.0,0.0,0.0,1.0,0.0,39.1599998474121,0.0,0.0,0.0,0.0,274.0,0.0,0.0,1.21399998664856,0.0,0.75,0.0,0.0,0.0255155190825462,0.0,0.0,1.0,0.110759600996971,0.0,0.0,16.0,0.144879311323166,1.0,15.0,0.646685719490051,0.0,0.0,0.0,0.0,0.0,0.0,0.595066130161285,0.0293094404041767,0.0488980114459991,15.1344566345215,3.90841221809387,16.8303699493408,0.0,0.0,0.0,0.000545401708222926,24.660737991333,39.16,2.13240456581116,0.0,0.0,16.0,22.660737991333,3.73455214500427,0.0,0.0,16.3838348388672,893.448669433594,13.0,0.0,0.0,5.21580028533936,0.0,0.0,1068.49621582031,0.358413755893707,129.82780456543,1.0,1542.29211425781,0.0,0.335337489843369,407.213134765625,1.0,0.0,0.0,0.0,1355.23425292969,0.0548540242016315,44.2546844482422,0.0,911.324462890625,0.0,0.0,0.0,0.133056908845901,0.0,0.0,-0.0528492480516434,0.0,0.0,0.0,-0.0140511747449636,29.5894927978516,10.0,0.0,-0.0224783755838871,0.0,0.0,1.0,0.0,18.578742980957,0.0356923528015614,0.0,0.0,0.0,5.14592981338501,15.0,0.0,0.0,2.0,0.0,0.171200007200241,0.0,0.0,0.0,171.0,0.0,78.0,6.0,0.0,174.13799571991,0.0,0.734138429164886,7.47767400741577,1.04644501209259,156.354736328125,1.19005692005157,0.0,-143.874221801758,0.0,0.0,0.0,0.0,-22.6154937744141,0.0,7.0,0.0,58.1324,2.1067328453064,0.0,0.0
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,3.0,0.0,16.7791996002197,0.0,0.269903808832169,0.0,0.0,0.438456207513809,0.0,0.0,6.0,0.0,2.22222222222222,0.0,3.0,8.47524166107178,0.0,4.0,0.114725463092327,0.0,1.0,0.0,0.0,0.0,0.0,0.335925161838531,0.0,0.0,0.0,0.2,-0.127538040280342,3.58708715438843,0.0,0.465218991041183,0.0,-0.0392622388899326,0.0,0.0,6.0,0.0,0.2629,28.9413585662842,0.0,2.22222232818604,0.0,-10.9879350662231,0.0,0.0,0.0,3.0,-3.3826060295105,0.0,0.0,0.0,0.0,4.0,0.306874215602875,0.0,0.0,0.0,0.2341438382864,0.0,1.0,0.0,57.2128257751465,6.0,5.8690037727356,3.71092367172241,16.0168704986572,22.0,0.0,1.45957553386688,11.3247575759888,0.0,0.0,21.7215366363525,1.08504855632782,91.0400009155273,-0.239943742752075,194.919464111328,0.0,2.17404365539551,0.326598644256592,74.0035171508789,3.06007313728333,0.0,7.4067907333374,0.0,3.58496260643005,11.9989995956421,5.154700756073,0.0,0.90482097864151,0.617972731590271,0.0,2.64273452758789,1.39006590843201,0.0,0.0,0.0,293.520324707031,2.48803377151489,12.0,0.0,5.0,1.33333337306976,1.24000000953674,0.0,1.74440264701843,0.0,0.0,0.281850904226303,0.666666686534882,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.333333343267441,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.3800010681152,0.0,1.0,0.0,0.0,29.0,0.0,0.0,0.0769999995827675,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.664074838161469,0.0,0.0,0.0,0.0,0.0,0.0,0.252124011516571,0.12482088804245,0.0252343378961086,8.26891422271729,1.29498624801636,6.79929065704346,0.0,0.0,1.0,0.075243167579174,8.21377182006836,49.06,1.33333337306976,0.0,0.0,5.0,5.32836771011353,0.0,0.0,0.0,0.0,123.311973571777,0.0,0.0,0.0,0.0,0.0,0.0,113.897346496582,0.233333334326744,96.3185958862305,0.0,115.523597717285,0.0,0.405615746974945,111.438522338867,1.0,0.0,0.0,0.0,60.3793907165527,0.0333333350718021,18.9310550689697,0.0,0.0,0.0,0.0,0.0,0.0815666615962982,0.0,1.0,-0.0678412094712257,0.0,0.0,0.0,0.0813138857483864,7.966468334198,0.0,0.0,-0.0542560070753098,0.0,0.5,0.0,0.0,3.63888311386108,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,-0.353300005197525,0.0,0.0,0.0,24.0,1.0,22.0,2.0,2.0,84.0339984893799,2.0,0.22996598482132,3.93035578727722,0.0,98.6008682250977,0.0,0.0,-37.4350051879883,0.0,0.0,0.0,0.0,-11.5242652893066,0.0,0.0,0.0,22.849,1.57278060913086,0.0,0.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.0,14.0,0.0,90.7237014770508,0.0,1.68400537967682,3.0,0.0,0.170014157891273,0.0,,19.047619047619,0.0,9.20918367346939,0.0,7.705112960761,35.6897621154785,0.0,26.0,0.29929918050766,5.152099609375,0.0,0.0,7.09485530853271,0.0,0.0,0.340867877006531,0.0,1.61683428287506,0.0,0.428571428571429,-0.570052266120911,17.2564601898193,0.0,0.511766374111176,0.0,-0.0498041436076164,1.0,0.0,19.0476188659668,0.0833333358168602,4.4678,157.496459960938,0.0,9.20918369293213,0.100592233240604,-263.390075683594,0.0,0.0,0.0,7.70511293411255,-23.0117797851562,0.0,0.0,7.0,1.0,7.0,0.534994125366211,77.3405151367188,0.0,0.0,0.305258810520172,0.0,9.0,0.0,304.549041748047,21.0,9.65967178344727,14.1420679092407,34.9693794250488,98.0,0.0,7.93791484832764,50.0242385864258,0.0,0.113779671490192,509.314239501953,6.55531740188599,1516.06005859375,-0.342834740877151,448.037994384766,0.0,17.4752807617188,3.33365607261658,749.27880859375,5.29558801651001,2.01282811164856,25.7087993621826,0.0,5.39231729507446,11.9985160827637,15.8804693222046,1.16123831272125,0.71231210231781,0.6629399061203,0.0,9.82471752166748,1.70970034599304,1.0,0.648410320281982,0.0,602.398742675781,9.24929904937744,44.0,0.389376282691956,21.0,5.99442720413208,2.45000004768372,0.0,12.6386127471924,0.0,0.0,0.182491928339005,2.29183745384216,4.31254386901855,4.0,0.886220335960388,0.0,0.0,0.288675129413605,3.04027652740479,1.41421353816986,4.0,0.0,0.433012694120407,1.9871152639389,5.26461935043335,0.5,0.0,0.144337564706802,0.0,1.31400775909424,3.03957056999207,,2.37841415405273,0.0,0.0,0.0,63.9700012207031,0.0,0.0,0.0,0.0,1158.0,0.965489387512207,0.0,2.3840000629425,0.0,1.0,0.0,3.0,0.0,0.0,0.0,3.0,0.0277777779847383,0.0,0.0,21.0,0.0252291187644005,0.0,6.0,0.659132122993469,0.0,0.0,0.0,0.0,0.0,0.0,1.10230326652527,6.18367671966553,0.0378215573728085,37.9383811950684,5.63224935531616,31.9493045806885,0.0,0.0,9.0,0.097586952149868,37.6072654724121,63.97,3.03647613525391,0.0,0.0,21.0,37.040454864502,3.69977879524231,0.0,0.0,35.0936393737793,1296.94567871094,6.0,0.0,1.0,3.85086345672607,0.0,0.0,1402.04064941406,1.62704074382782,216.336730957031,0.0,1775.57885742188,0.25,0.204955026507378,1136.76574707031,1.0,0.0,0.0,0.0,1619.93371582031,0.25,59.562629699707,0.0,1376.66442871094,0.0,0.0833333358168602,0.0,0.528229415416718,0.0,0.0,-0.349520891904831,0.0,0.0,0.0,0.097629152238369,143.002685546875,5.0,0.0,0.0938657894730568,0.0,0.0,2.0,1.0,63.3038024902344,-0.293636471033096,1.10520946979523,0.0,0.0,0.793700516223907,6.0,11.0,0.987950623035431,1.0,0.0,2.4867000579834,0.0,0.0,0.0,449.0,0.0,98.0,13.0,4.0,311.680994033813,1.0,1.62727224826813,3.28033018112183,1.62129259109497,231.701278686523,1.37304413318634,0.0,-387.486907958984,0.0,0.0,1.0,3.0,-33.853832244873,0.0,4.0,0.0,86.1335,2.93384265899658,0.0,0.0
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.0,9.0,0.0,89.5445022583008,0.0,1.72521185874939,2.0,0.0,0.336186587810516,0.0,0.0,16.3718820861678,0.0,7.85204081632653,0.0,4.49632653061224,29.2665538787842,0.0,29.0,0.150289639830589,14.7575902938843,0.0,0.0,8.09352588653564,0.0,0.0,0.224037528038025,0.0,4.03263092041016,0.0,0.285714285714286,-0.319256335496902,13.2612829208374,0.0,0.341730266809464,0.0,-0.0173852909356356,0.0,0.0,16.3718814849854,0.20412415266037,1.5062,72.2449493408203,0.0,7.85204076766968,0.102062076330185,-102.949966430664,0.0,1.0,0.0,4.4963264465332,-5.606201171875,1.0,0.0,3.0,1.0,6.0,0.379692733287811,16.0515747070312,0.0,0.0,0.132808655500412,0.0,6.0,0.0,250.223098754883,20.0,11.7221927642822,12.4130411148071,15.9949197769165,98.0,0.0,6.88461875915527,47.5914459228516,0.0,0.0282666478306055,356.571105957031,5.26598930358887,1469.03002929688,-0.362327843904495,440.64013671875,0.0,12.560004234314,3.40756368637085,627.917846679688,5.64162874221802,2.13865041732788,22.1180305480957,0.0,5.32192802429199,11.9883184432983,14.4244394302368,1.34826695919037,0.764633178710938,0.4431531727314,0.0,9.62684535980225,1.16457617282867,0.0,0.753823935985565,0.0,551.811157226562,8.46176147460938,42.0,0.417979627847672,21.0,6.5725212097168,3.0,0.0,7.077805519104,0.0,0.0,0.0930694490671158,1.3896895647049,5.15690183639526,2.0,0.971733331680298,0.0,0.0,0.117851130664349,3.91883778572083,0.721124768257141,2.0,0.0,0.488641947507858,2.37833142280579,6.18994092941284,0.444444447755814,0.16666667163372,0.117851130664349,0.0,1.67757701873779,1.44224953651428,0.0,1.02598559856415,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,805.0,0.0,0.0,0.945999979972839,0.0,0.800000011920929,0.0,1.0,0.0,0.0,0.0,3.0,0.0569202154874802,0.0,0.0,21.0,0.0284601077437401,0.0,12.0,0.775962471961975,0.0,0.0,0.0,1.0,0.0,0.0,1.10575640201569,1.20231223106384,0.0389496088027954,21.4944458007812,0.0,22.4951095581055,0.0,0.0,6.0,0.130093887448311,29.9931087493896,26.56,3.11048603057861,0.0,0.0,21.0,31.6017646789551,4.81978893280029,0.0,0.0,30.6572933197021,1293.85888671875,12.0,0.0,0.0,6.19167804718018,0.0,1.0,1473.40588378906,0.844265997409821,313.417602539062,0.0,1993.0341796875,0.0510310381650925,0.254213362932205,809.211608886719,1.0,0.0,0.0,0.0,2063.79077148438,0.164501041173935,31.9904880523682,0.0,1865.08801269531,0.0,0.0301865022629499,0.0,0.346744775772095,0.0,1.0,-0.188120171427727,0.0,0.0,0.0,-0.10517455637455,119.156791687012,9.0,0.0,0.245501697063446,0.0,0.0,2.0,0.0,51.456901550293,-0.151039093732834,0.0,0.0,0.0,0.5,12.0,8.0,2.0,1.0,0.0,1.09650003910065,1.0,0.0,0.0,296.0,0.0,98.0,8.0,3.0,248.199994087219,0.0,1.46302545070648,0.0,1.75660884380341,127.222557067871,1.83521401882172,0.0,-181.293762207031,0.0,0.0,0.0,2.0,-9.87245845794678,0.0,9.0,0.0,82.8967,4.45826530456543,0.0,0.0
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,7.0,1.0,42.4575004577637,0.0,0.755619406700134,3.0,0.0,0.275701135396957,0.0,,12.0,0.0,6.50887573964497,2.0,5.32544378698225,15.9212770462036,,13.0,0.224877536296844,0.25,0.0,,1.89148318767548,0.0,0.0,0.38926637172699,0.0,0.0,0.0,0.454545454545455,-0.448067963123322,8.29177379608154,0.0,0.51023918390274,0.0,-0.0748733431100845,0.0,,12.0,0.0,0.4927,64.5808258056641,0.0,6.50887584686279,0.0,-74.3362426757812,0.0,0.0,0.0,5.32544374465942,-12.4217824935913,0.0,0.0,4.0,0.0,6.0,0.362727254629135,103.648109436035,0.0,0.0,0.236933574080467,0.0,5.0,0.0,101.323112487793,12.0,7.64604663848877,7.01956462860107,16.0061435699463,48.0,0.0,3.45063447952271,23.6007232666016,0.0,0.254467934370041,116.628723144531,2.11565542221069,352.059997558594,-0.380420953035355,248.759780883789,,5.82047700881958,1.07210111618042,286.336791992188,3.35900282859802,0.49933648109436,14.2899341583252,0.0,4.58496236801147,11.9886980056763,9.56047821044922,0.203299522399902,0.735043287277222,0.645153343677521,,5.61259078979492,1.51811981201172,0.0,0.0889275372028351,0.0,303.664947509766,4.52505731582642,23.0,0.0442964099347591,11.0,3.05285143852234,1.46000003814697,0.0,5.25010299682617,0.0,,0.205271109938622,0.810617208480835,1.92534029483795,6.0,0.745532095432281,0.0,0.0,0.0,0.897568464279175,0.142857149243355,6.0,0.333333343267441,0.117851130664349,0.40824830532074,1.43721640110016,0.428571432828903,1.41421353816986,0.0,0.0,0.272165536880493,1.3731781244278,,0.0,,1.0,0.0,82.3300018310547,0.0,0.0,1.0,1.0,224.0,0.0,0.0,-0.623000025749207,,0.75,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,11.0,0.0,0.0,0.0,0.61073362827301,0.0,0.0,0.0,1.0,0.0,,0.702989459037781,0.0483999997377396,0.0350834168493748,15.4033708572388,0.34859699010849,13.2423791885376,0.0,0.0,5.0,0.091128796339035,16.3493118286133,82.33,1.40652620792389,0.0,0.0,11.0,16.4600296020508,1.65096294879913,,0.0,14.1548585891724,429.593597412109,0.0,0.0,0.0,1.36094164848328,0.0,0.0,439.587432861328,0.2597696185112,90.2064971923828,0.0,496.641296386719,0.0,0.290560126304626,468.840728759766,1.0,0.0,1.0,2.0,456.203704833984,0.0141421351581812,44.7868270874023,0.0,352.3583984375,,0.0,0.0,0.348159313201904,0.0,1.0,-0.188544556498528,0.0,0.0,0.0,0.0662395134568214,35.0571937561035,1.0,0.0,-0.0458924546837807,,0.577757060527802,0.0,0.0,17.6964721679688,-0.0348978824913502,0.0,0.0,0.0,0.333333343267441,0.0,12.0,0.0,0.0,0.0,0.219999998807907,0.0,0.0,0.0,120.0,0.0,48.0,6.0,2.0,162.083996772766,2.0,0.310619026422501,7.27356910705566,0.264670431613922,158.553283691406,0.170104831457138,,-182.503936767578,0.0,0.0,0.0,2.0,-30.4968910217285,0.0,0.0,0.0,43.7868,2.28605175018311,0.0,0.0
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.0,9.0,4.0,64.4306030273438,0.0,1.22354996204376,2.0,0.0,0.305227398872375,0.0,0.0,13.4320987654321,1.0,6.25,0.0,3.72889417360285,18.3141040802002,0.0,21.0,0.175646349787712,8.18502330780029,0.0,0.0,8.36483192443848,0.0,0.0,0.410048693418503,0.0,0.0,0.0,0.222222222222222,-0.786392450332642,9.61576557159424,0.0,0.376858323812485,0.0962250456213951,-0.102997973561287,0.0,0.0,13.4320983886719,0.334369868040085,1.5889,105.977157592773,0.0,6.25,0.334931492805481,-203.243255615234,0.0,1.0,0.0,3.72889423370361,-26.6198444366455,1.0,0.0,2.0,0.0,6.0,0.446073204278946,198.781616210938,0.0,0.0,0.194254517555237,0.0,4.0,1.0,152.473007202148,17.0,9.4895658493042,9.2055549621582,15.9969272613525,84.0,0.0,5.3290376663208,35.0678939819336,0.0,0.391009956598282,292.413116455078,3.93136715888977,817.059997558594,-0.364911317825317,299.919403076172,0.0,16.0890655517578,2.61842560768127,575.186218261719,4.78477048873901,1.76062476634979,31.6477203369141,0.0,5.08746290206909,11.8500003814697,12.2507123947144,1.08660686016083,0.703666090965271,0.498537391424179,0.0,8.16470336914062,1.32146894931793,2.0,0.503806471824646,0.0,309.598327636719,7.34785556793213,32.0,0.28986594080925,18.0,5.43359756469727,2.00999999046326,0.0,5.45722055435181,0.0,0.0,0.114248722791672,1.15082406997681,4.48246288299561,4.0,0.608990073204041,0.0,0.0,0.0,3.52555847167969,0.0,6.0,0.0,0.164266422390938,1.85798621177673,0.0,0.444444447755814,1.0,0.0,0.0,1.31580328941345,0.0,0.0,0.0,0.0,3.0,0.0,,0.0,0.0,3.0,1.0,537.0,0.0,0.0,0.681999981403351,0.0,0.800000011920929,0.0,1.0,0.0304290316998959,0.0,0.0,4.0,0.0887164399027824,0.0,0.0,18.0,0.0786565616726875,0.0,11.0,0.589951276779175,0.0,0.0,0.0,0.0,0.0,0.0,1.13141012191772,0.0541958399116993,0.0622521042823792,20.4033718109131,3.52321767807007,20.4082851409912,1.0,0.0,4.0,0.127244159579277,28.0409736633301,95.27,2.04312229156494,0.0,0.0,18.0,24.4324111938477,3.19735455513,0.0,0.0,22.5710258483887,931.722351074219,6.0,0.0,0.0,4.20879936218262,0.0,0.0,1060.87170410156,0.454462468624115,91.458869934082,0.0,1400.87219238281,0.0,0.190218016505241,974.972351074219,1.0,0.0,2.0,1.0,1223.33764648438,0.0565128102898598,84.0098266601562,0.0,1039.58410644531,0.0,0.0,0.0,0.340355277061462,0.200000002980232,1.0,-0.151437699794769,0.0,0.25,0.0,0.0203722715377808,55.4984664916992,5.0,0.0,-0.000925046042539179,0.0,0.200000002980232,1.0,2.0,26.2852077484131,-0.124864645302296,0.63245552778244,0.0,0.0,2.24957680702209,6.0,4.0,0.0,1.0,0.0,0.232800006866455,0.0,0.0,0.0,250.0,0.0,84.0,8.0,0.0,222.138995170593,0.0,0.805393815040588,6.09434223175049,1.00985062122345,208.460540771484,1.01169955730438,0.0,-399.7861328125,0.0,0.0,0.0,2.0,-52.3621063232422,0.0,5.0,0.0,60.1683,2.93499493598938,0.0,0.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,2.0,3.0,0.0,20.1837997436523,0.0,5.33969188309946e-11,2.0,0.0,9.49126821581103e-09,0.0,0.0,4.0,0.0,3.0,0.0,4.0,0.839999973773956,0.0,1.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.625608503818512,0.0,0.0,0.0,0.0,-0.0824122950434685,2.52378535270691,0.0,0.965290248394012,0.0,-0.0412061475217342,2.0,0.0,4.0,0.0,1.3824,51.0885276794434,2.0,3.0,0.0,-6.72996425628662,0.0,0.0,0.0,4.0,-3.36498212814331,0.0,0.0,0.0,0.0,2.0,0.568693161010742,0.0,0.0,0.0,0.128251567482948,0.0,0.0,0.0,30.5736083984375,4.0,6.08241701126099,3.26778674125671,34.9701538085938,10.0,0.0,1.38389337062836,7.88000011444092,0.0,0.0,4.02750492095947,0.566946685314178,3.01999998092651,-0.128214880824089,106.988311767578,0.0,2.01375246047974,0.321428567171097,14.0937213897705,4.83736896514893,0.0,7.04686069488525,0.0,3.0,11.998706817627,3.41421365737915,0.0,0.566563844680786,0.576107323169708,0.0,1.91421353816986,2.11009073257446,0.0,0.0,0.0,285.765869140625,1.0,4.0,0.0,3.0,0.5,1.46000003814697,0.0,2.52378535270691,2.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,1.98599994182587,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.374391496181488,0.0,0.0,0.0,0.0,0.0,0.0,0.0493191219866276,0.94322943687439,0.0246595609933138,19.4255065917969,11.1642713546753,6.90347480773926,0.0,0.0,0.0,2.11574716080243e-11,5.90347480773926,0.0,0.0,0.0,0.0,3.0,8.71275329589844,0.0,0.0,0.0,0.0,120.742179870605,0.0,0.0,0.0,0.0,0.0,0.0,95.7451095581055,0.0,-71.7892532348633,0.0,58.8698501586914,0.0,0.5,37.644344329834,1.0,0.0,0.0,0.0,23.4958324432373,0.0,18.822172164917,0.0,0.0,0.0,0.0,0.0,0.0173531658947468,0.0,0.0,-0.0043382914736867,0.0,0.0,0.0,-0.00867658294737339,2.52378535270691,0.0,0.0,0.0043382914736867,0.0,0.0,0.0,0.0,6.05893220040343e-08,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.971199989318848,0.0,0.0,0.0,14.0,0.0,10.0,2.0,0.0,94.9279975891113,0.0,0.0,42.0889625549316,0.0,178.777572631836,0.0,0.0,-23.5506210327148,0.0,0.0,0.0,0.0,-11.7753105163574,0.0,0.0,0.0,19.482,2.39539232893549e-08,0.0,0.0
-InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,0.0,22.0,2.0,202.962997436523,0.0,1.96579837799072,2.0,0.0,0.254825085401535,0.0,0.0,38.2360630526721,0.0,17.4798273597298,0.0,10.5217391304348,57.3606605529785,0.0,77.0,0.266378611326218,0.0,0.100000001490116,0.0,45.8561210632324,0.0,0.0,0.366790652275085,0.0,0.0,0.0,0.215686274509804,-1.18986439704895,34.6884613037109,0.0,0.384876519441605,0.0,-0.0475583896040916,0.0,0.0,38.2360649108887,0.435395419597626,8.2844,425.447906494141,0.0,17.4798278808594,0.452560126781464,-1380.14770507812,2.0,0.0,0.0,10.5217390060425,-55.1639366149902,0.0,2.0,6.0,0.0,21.0,0.320659101009369,131.971618652344,0.0,0.0,0.315372914075851,4.0,11.0,0.0,734.472290039062,47.0,12.8396139144897,27.3687438964844,31.9735298156738,248.0,0.0,17.335750579834,102.603340148926,0.0,0.122536785900593,2382.619140625,13.4452695846558,5582.10009765625,-0.367194265127182,681.9638671875,0.0,54.2341270446777,9.70031642913818,2212.28247070312,6.05072832107544,6.79766273498535,50.3568534851074,0.0,6.55458879470825,11.9989995956421,33.6058731079102,4.81918144226074,0.944466829299927,0.549773097038269,0.0,22.4561901092529,1.25530874729156,0.0,2.80294179916382,0.0,945.024291992188,21.3243808746338,84.0,2.00477194786072,51.0,16.5851783752441,4.42999982833862,0.0,23.8831729888916,0.0,0.0,0.0908816307783127,4.70675182342529,13.5008201599121,5.0,0.877463221549988,0.0,0.0,0.577350258827209,11.3291578292847,0.0714285746216774,7.0,0.0,1.19935870170593,7.20896577835083,6.60746908187866,0.5,0.0,0.288675129413605,0.0,5.97035789489746,2.71137595176697,0.0,0.0,0.0,0.0,0.0,131.75,0.0,0.0,2.0,0.0,9514.0,0.0,0.0,2.68099999427795,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.0,0.143186122179031,0.0,0.0,51.0,0.163336232304573,0.0,24.0,0.633209347724915,0.0,0.0,0.0,0.0,0.0,0.0,2.05412340164185,3.29640340805054,0.046756774187088,64.6222991943359,1.78464698791504,70.6750793457031,0.0,1.0,11.0,0.0566700957715511,87.6479873657227,137.41,8.14224433898926,0.0,0.0,51.0,88.9937286376953,11.6013278961182,0.0,0.0,88.6613540649414,4017.39208984375,24.0,0.0,0.0,15.7033853530884,0.0,0.0,4692.3125,1.90860903263092,286.931823730469,0.0,6596.71240234375,0.0646305605769157,0.113147720694542,3493.76147460938,1.0,0.0,2.0,3.0,6982.77587890625,0.312407404184341,101.577049255371,0.0,6748.62548828125,0.0,0.0215435195714235,0.0,0.628030180931091,0.0,1.0,-0.370806515216827,0.0,0.0,0.0,0.061837837100029,725.139343261719,25.0,0.0,0.0136310057714581,0.0,1.77920365333557,7.0,0.0,275.441223144531,0.0157150253653526,0.0,0.0,0.0,8.14331722259521,24.0,4.0,0.0,6.0,4.0,1.81560003757477,0.0,0.0,0.0,1697.0,0.0,248.0,21.0,2.0,632.548988342285,4.0,3.61460542678833,0.516533732414246,4.63201332092285,395.032043457031,5.31923675537109,0.0,-1281.47912597656,0.0,0.0,0.0,4.0,-51.2201919555664,0.0,17.0,0.0,182.3212,8.83948993682861,0.0,0.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0,14.0,4.0,133.305099487305,0.0,0.347378760576248,0.0,0.0,0.255757242441177,0.0,0.0,28.0193905817175,0.0,10.285,1.0,6.02770083102493,36.3508987426758,0.0,64.0,0.298683762550354,9.74168682098389,0.0,0.0,25.0843715667725,0.0,0.0,0.63248884677887,0.0,0.0,0.0,0.131578947368421,-1.98516690731049,27.4294815063477,0.0,0.493075788021088,0.0,-0.103885963559151,0.0,0.0,28.0193901062012,0.252291202545166,4.1754,410.8095703125,0.0,10.2849998474121,0.527537286281586,-1289.39123535156,3.0,0.0,0.0,6.02770090103149,-67.4752578735352,0.0,3.0,0.0,0.0,35.0,0.201478958129883,178.890121459961,0.0,0.0,0.31914010643959,6.0,5.0,1.0,238.703186035156,35.0,12.33225440979,18.5214252471924,31.9743843078613,196.0,0.0,11.7927474975586,63.4551010131836,0.0,0.221969097852707,749.207885742188,9.60219478607178,1514.15002441406,-0.301833510398865,296.185882568359,0.0,27.1865501403809,6.50221824645996,929.626525878906,6.34986352920532,4.51679658889771,33.7334098815918,0.0,6.12928295135498,11.9989995956421,25.7587833404541,3.19973516464233,0.893566191196442,0.59507954120636,0.0,16.175687789917,1.28963434696198,0.0,2.0173921585083,0.0,627.033447265625,17.5305919647217,49.0,1.28699827194214,38.0,12.6238021850586,2.00999999046326,0.0,20.0668144226074,0.0,0.0,0.0951677933335304,5.54823064804077,10.6920518875122,9.0,0.778030872344971,0.0,0.0,0.866025388240814,8.8174295425415,0.0,12.0,1.0,1.5820347070694,6.61624526977539,0.0,0.5,0.0,0.380039840936661,2.0,5.2650580406189,0.0,0.0,0.0,0.0,1.0,0.0,229.710006713867,0.0,0.0,4.0,0.0,3654.0,0.0,0.0,-1.82099997997284,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0907095670700073,0.0,0.0,38.0,0.17900425195694,0.0,17.0,0.36751115322113,0.0,0.0,0.0,0.0,0.0,0.0,1.15349221229553,0.59861171245575,0.041856836527586,61.8479270935059,0.0765384808182716,67.0414047241211,0.0,1.0,5.0,0.0126644307747483,81.6390533447266,238.2,8.44734001159668,0.0,0.0,38.0,87.10205078125,12.9377546310425,0.0,0.0,89.3111724853516,3114.677734375,16.0,0.0,0.0,18.2748794555664,0.0,0.0,3744.04931640625,1.75937747955322,-213.551773071289,0.0,5650.06298828125,0.0969458445906639,0.0908154621720314,2529.51928710938,1.0,0.0,3.0,3.0,5992.27685546875,0.364925593137741,117.457550048828,0.0,5504.16259765625,0.0,0.0294289961457253,0.0,0.804372847080231,0.0,0.0,-0.334137707948685,0.0,0.0,0.0,0.0176456142216921,226.513778686523,16.0,0.0,-0.154966369271278,0.0,6.31417560577393,5.0,0.0,150.182235717773,0.0932216495275497,0.0,0.0,0.0,12.8613319396973,17.0,3.0,0.0,4.0,1.0,-0.773699998855591,0.0,0.0,0.0,832.0,0.0,196.0,13.0,0.0,524.424993515015,7.0,3.00104403495789,1.02159690856934,3.75925707817078,509.737670898438,4.55747365951538,0.0,-1599.89270019531,0.0,0.0,0.0,0.0,-83.7241439819336,0.0,9.0,0.0,119.2899,7.01528835296631,0.0,0.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.0,8.0,1.0,55.7243003845215,0.0,1.11531734466553,2.0,0.0,0.360727339982986,0.0,,12.0714285714286,0.0,5.77777777777778,0.0,3.27272727272727,30.232105255127,,19.0,0.136302724480629,6.77558326721191,0.0,0.0,0.0,0.0,0.0,0.365184009075165,0.0,0.0,0.0,0.357142857142857,-0.496035993099213,8.9798412322998,0.0,0.44352188706398,0.0,-0.0732816159725189,2.0,0.0,12.0714282989502,0.0721687823534012,1.8219,90.3568649291992,0.0,5.77777767181396,0.174230858683586,-122.733345031738,0.0,0.0,0.0,3.27272725105286,-18.1319465637207,1.0,0.0,6.0,0.0,5.0,0.379413902759552,81.3713150024414,0.0,0.0,0.328908264636993,0.0,5.0,1.0,157.071441650391,14.0,8.28582668304443,9.65240097045898,34.970157623291,64.0,0.0,6.06197643280029,34.115894317627,0.0,0.1635861992836,213.352951049805,4.24890756607056,659.070007324219,-0.30292597413063,315.771209716797,,10.9305095672607,2.88193941116333,428.917694091797,4.2667441368103,2.16484761238098,21.9743347167969,0.0,4.80735492706299,11.9985513687134,10.4413108825684,1.55598962306976,0.596083223819733,0.458000868558884,0.0,6.72649192810059,1.28093659877777,0.0,0.758107721805573,0.0,416.050354003906,5.48896408081055,29.0,0.390322476625443,14.0,4.27465677261353,1.46000003814697,0.0,4.62524938583374,0.0,0.0,0.242115512490273,0.946923434734344,3.22316241264343,4.0,0.8364138007164,0.0,0.0,0.144337564706802,2.53118348121643,0.0,4.0,0.0,0.27629292011261,1.22888016700745,0.0,0.5,0.5,0.0721687823534012,0.0,0.650524497032166,0.0,,0.0,0.0,1.0,0.0,51.3800010681152,0.0,0.0,1.0,0.0,307.0,0.0,0.0,0.834999978542328,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0433229357004166,0.0,0.0,14.0,0.0699819251894951,0.0,0.0,0.634815990924835,0.0,0.0,0.0,0.0,0.0,0.0,0.862281918525696,0.0070728100836277,0.0441764742136002,37.3448333740234,5.4329047203064,27.6194343566895,0.0,0.0,5.0,0.124202348291874,32.3978004455566,51.38,2.18041300773621,0.0,0.0,14.0,31.7766342163086,3.33692455291748,0.0,0.0,33.3348693847656,641.551086425781,0.0,0.0,0.0,4.0737771987915,0.0,0.0,689.76708984375,0.378565520048141,134.120788574219,0.0,855.246337890625,0.0250125098973513,0.222961068153381,675.65673828125,1.0,0.0,0.0,0.0,868.334594726562,0.0862803980708122,58.426197052002,0.0,701.925476074219,,0.0125062549486756,0.0,0.477108985185623,0.0,1.0,-0.397071927785873,0.0,0.0,0.0,0.344842195510864,49.443920135498,0.0,0.0,-0.114247798919678,,0.0,0.0,1.0,23.7538909912109,-0.287226319313049,0.5,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0841000005602837,0.0,0.0,0.0,162.0,0.0,64.0,7.0,0.0,245.968996047974,1.0,0.898287653923035,3.94949984550476,1.35477447509766,181.650436401367,1.61784827709198,,-246.739044189453,0.0,0.0,0.0,7.0,-36.4518623352051,0.0,0.0,0.0,56.9714,3.23927426338196,0.0,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0,7.0,0.0,50.7649993896484,0.0,0.551491558551788,3.0,0.0,0.157725870609283,0.0,,8.59171597633136,0.0,3.80622837370242,0.0,1.8595041322314,14.7640695571899,,14.0,0.338824450969696,5.57554531097412,0.0,0.0,8.83114051818848,0.0,0.0,0.371045917272568,0.0,0.0,0.0,0.153846153846154,-0.364264994859695,9.64570236206055,0.0,0.389005750417709,0.117851130664349,-0.0554211735725403,0.0,0.0,8.59171581268311,0.234708055853844,2.1438,70.7209243774414,0.0,3.80622839927673,0.310301214456558,-69.4284820556641,0.0,1.0,0.0,1.85950410366058,-10.56321144104,1.0,0.0,0.0,0.0,8.0,0.331724494695663,49.7810554504395,0.0,0.0,0.206222757697105,0.0,2.0,0.0,119.877914428711,12.0,8.81363296508789,6.74721813201904,15.9959192276001,60.0,0.0,3.8936824798584,25.8719291687012,0.0,0.11402602493763,117.687126159668,2.68041300773621,397.019989013672,-0.316523164510727,274.58642578125,,7.91024208068848,1.81702029705048,269.568298339844,5.35444307327271,1.23458707332611,18.1188087463379,0.0,4.58496236801147,11.8500003814697,8.38890552520752,0.725934505462646,0.78868567943573,0.528391182422638,0.0,5.89817810058594,1.24912142753601,0.0,0.385899424552917,0.0,386.795196533203,4.91881608963013,22.0,0.20709490776062,13.0,4.09520864486694,2.33999991416931,0.0,7.57283353805542,0.0,0.0,0.162219822406769,0.537457466125488,3.47019290924072,2.0,0.885973989963531,0.0,0.0,0.0,2.41545534133911,0.0,2.0,0.0,0.0833333358168602,1.60457706451416,1.86186528205872,0.428571432828903,0.0,0.0,0.0,1.09054040908813,0.669432938098907,,0.0,0.0,0.0,0.0,18.4599990844727,0.0,0.0,0.0,0.0,197.0,0.5,0.0,2.47099995613098,0.0,0.75,0.0,2.0,0.0294627826660872,0.0,0.0,0.0,0.0580769516527653,0.0,0.0,13.0,0.0647992268204689,0.0,6.0,0.62895405292511,0.0,0.0,0.0,0.0,0.0,0.0,0.617459833621979,1.08201599121094,0.0415020473301411,13.5489377975464,0.918287038803101,14.3283681869507,0.0,0.0,2.0,0.0571748502552509,19.1028366088867,18.46,1.32770919799805,0.0,0.0,13.0,15.3283681869507,2.12406396865845,0.0,0.0,10.9962759017944,621.01220703125,6.0,0.0,0.0,2.34669089317322,0.0,0.0,700.18017578125,0.235702261328697,112.596580505371,0.0,916.058227539062,0.0,0.321401596069336,428.597747802734,1.0,0.0,0.0,0.0,743.60791015625,0.0138888889923692,42.3143768310547,1.0,491.456451416016,,0.0,0.0,0.304060280323029,0.0,0.0,-0.235097572207451,0.0,0.0,0.0,0.0804841443896294,32.5360221862793,6.0,0.0,0.0111519182100892,,0.0,3.0,1.0,16.5365123748779,-0.0127060227096081,0.0,0.0,0.0,1.65096366405487,6.0,3.0,0.0,1.0,1.0,1.04019999504089,0.0,0.0,0.0,140.0,0.0,60.0,6.0,0.0,152.107995986938,0.0,0.457979053258896,7.99985551834106,0.592117011547089,161.989837646484,0.54393869638443,,-159.029449462891,0.0,0.0,0.0,2.0,-24.1955699920654,0.0,3.0,0.0,46.466,1.52137672901154,0.0,0.0
-InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,0.0,12.0,1.0,43.4118995666504,0.0,0.527531266212463,2.0,0.0,0.116142831742764,0.0,0.0,15.39,0.0,7.1358024691358,1.0,3.98615916955017,21.2084846496582,0.0,24.0,0.390946745872498,5.69722318649292,0.655185341835022,0.0,6.41287565231323,0.0,0.0,0.401402205228806,0.0,0.0,0.0,0.25,-0.706924676895142,18.0281524658203,0.0,0.521439731121063,0.214076176285744,-0.0696009546518326,0.0,0.0,15.3900003433228,0.383682519197464,0.6506,116.956100463867,0.0,7.13580226898193,0.523541152477264,-205.975845336914,0.0,2.0,0.0,3.98615908622742,-20.2795505523682,2.0,0.0,4.0,0.0,14.0,0.267153471708298,129.159652709961,0.0,0.0,0.367703557014465,0.0,5.0,0.0,174.412750244141,19.0,8.67383003234863,9.92953872680664,16.0064506530762,94.0,0.0,5.57080984115601,34.0115165710449,0.0,0.239279389381409,307.164947509766,3.79405236244202,682.090026855469,-0.394456893205643,323.114654541016,0.0,14.8087606430054,2.55986714363098,569.049560546875,3.37490010261536,1.64156377315521,27.4345054626465,0.0,5.24792766571045,11.9885759353638,13.8280630111694,0.817192554473877,0.884209811687469,0.56130176782608,0.0,9.1133918762207,1.34989500045776,0.0,0.423421412706375,0.0,410.626281738281,8.00582599639893,31.0,0.205031365156174,20.0,6.52515745162964,1.57000005245209,0.0,15.4067811965942,0.0,0.0,0.168795615434647,1.22990751266479,4.95518445968628,7.0,0.760720610618591,0.0,0.0,0.0,3.26609754562378,0.0,6.0,0.0,0.359116762876511,2.21333169937134,0.0,0.5,1.21644043922424,0.0,0.0,1.2958699464798,0.0,0.0,0.0,0.0,1.0,0.0,115.099998474121,0.0,1.0,1.0,1.0,807.0,0.0,0.0,0.437000006437302,0.0,1.0,0.0,0.0,0.0840206891298294,0.0,0.0,5.0,0.11298480629921,0.0,0.0,20.0,0.107274606823921,0.0,5.0,0.598597764968872,0.0,0.0,0.0,0.0,0.0,0.0,1.05421328544617,1.62945222854614,0.0508247874677181,24.3122978210449,0.98205292224884,23.9585838317871,0.0,0.0,5.0,0.0292615238577127,33.1168899536133,115.1,2.96685934066772,0.0,0.0,20.0,30.2268962860107,3.86401534080505,0.0,0.0,24.373498916626,876.030517578125,5.0,0.0,0.0,4.1025915145874,0.0,0.0,1002.52374267578,0.381352722644806,106.443405151367,1.0,1336.04174804688,0.0,0.223942279815674,950.637573242188,1.0,0.0,1.0,1.0,1088.45776367188,0.0421064645051956,65.0041198730469,0.0,898.155883789062,0.0,0.0,0.0,0.587405264377594,0.0,2.0,-0.312102168798447,0.0,0.0,0.0,-0.0802818983793259,76.5374374389648,3.0,0.0,0.308429807424545,0.0,0.858374238014221,2.0,0.0,41.4914703369141,-0.210724323987961,0.851924121379852,0.0,0.0,0.825481832027435,5.0,3.0,0.0,0.0,1.0,-1.27649998664856,0.0,0.0,0.0,362.0,1.0,94.0,11.0,0.0,256.132994651794,3.0,0.750211536884308,4.76408338546753,0.899851620197296,216.671264648438,0.687176108360291,0.0,-381.588012695312,0.0,0.0,0.0,4.0,-37.5696144104004,0.0,2.0,0.0,61.4452,2.09384083747864,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,4.0,1.0,38.7876014709473,0.0,0.10078702121973,0.0,0.0,0.414966344833374,0.0,0.0,6.125,0.0,2.52,0.0,1.48760330578512,9.17886257171631,0.0,8.0,0.175689920783043,3.96540641784668,0.0,0.0,4.29827976226807,0.0,0.0,0.318148761987686,0.0,0.0,0.0,0.0,-0.190031871199608,5.77672004699707,0.0,0.525409936904907,0.0,-0.0400783494114876,0.0,0.0,6.125,0.0833333358168602,1.5772,33.7570495605469,0.0,2.51999998092651,0.16666667163372,-20.1632556915283,0.0,0.0,0.0,1.48760330677032,-4.25249719619751,0.0,0.0,1.0,0.0,7.0,0.137043952941895,30.4832668304443,0.0,0.0,0.0497513934969902,0.0,0.0,0.0,72.3475570678711,8.0,8.04589366912842,4.88675117492676,14.0090999603271,36.0,0.0,2.61602544784546,19.4211368560791,0.0,0.0935824438929558,43.2135620117188,1.85658800601959,233.009994506836,-0.33662161231041,222.104187011719,0.0,4.34383773803711,1.18846142292023,132.663955688477,5.71616888046265,0.586787641048431,13.335412979126,0.0,4.0,11.9935121536255,5.98312759399414,0.330187529325485,0.513675391674042,0.565382659435272,0.0,3.80453038215637,1.22783648967743,0.0,0.087630569934845,0.0,295.253753662109,3.23902487754822,17.0,0.0160375069826841,8.0,2.54033637046814,2.11999988555908,0.0,3.27878856658936,0.0,0.0,0.207780539989471,0.471404522657394,1.50166130065918,1.0,0.906417548656464,0.0,0.0,0.0,1.02437734603882,0.0,1.0,0.0,0.16666667163372,0.333333343267441,1.3731781244278,0.25,0.0,0.0,0.0,0.0833333358168602,1.41421353816986,0.0,0.0,0.0,1.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,60.0,0.0,0.0,0.716000020503998,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1.0,0.0277777779847383,0.0,0.0,8.0,0.0438152849674225,1.0,6.0,0.681851208209991,0.0,0.0,0.0,0.0,0.0,0.0,0.407273203134537,0.426539599895477,0.0409392006695271,8.35998821258545,3.30030941963196,8.16618537902832,0.0,0.0,0.0,0.0174471009522676,10.3323707580566,26.02,1.13807117938995,0.0,0.0,8.0,8.49855613708496,1.04044008255005,0.0,0.0,2.16618514060974,388.408355712891,6.0,0.0,0.0,1.13807117938995,0.0,0.0,412.381530761719,0.227670907974243,118.47135925293,0.0,494.454864501953,0.0,0.505981922149658,194.564376831055,1.0,0.0,0.0,0.0,354.897430419922,0.0481125228106976,26.3904151916504,0.0,78.6523818969727,0.0,0.0,0.0,0.0158196594566107,0.0,0.0,-0.00656501203775406,0.0,0.0,0.0,0.00125011580530554,15.0006694793701,5.0,0.0,-0.00265463534742594,0.0,0.0,2.0,0.0,8.43179035186768,5.97015277890023e-05,0.0,0.0,0.0,1.0,6.0,0.0,0.0,1.0,0.0,0.65310001373291,0.0,0.0,0.0,54.0,0.0,36.0,3.0,1.0,98.0839977264404,0.0,0.429558366537094,15.4239826202393,0.323895931243896,103.632827758789,0.286372244358063,0.0,-61.9004135131836,0.0,0.0,0.0,0.0,-13.0550022125244,0.0,4.0,0.0,35.5914,2.39714431762695,0.0,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,5.0,1.0,26.9556007385254,0.0,0.693710148334503,0.0,0.0,0.340432077646255,,,6.125,0.0,2.52,1.0,1.48760330578512,10.3636560440063,,6.0,0.124473005533218,1.88988161087036,0.0,,2.38110160827637,0.0,0.0,0.278080523014069,0.0,0.0,0.0,0.125,-0.192467451095581,4.32836866378784,0.0,0.564465880393982,0.117851130664349,-0.0532385893166065,0.0,,6.125,0.201184466481209,-0.3277,36.4778022766113,0.0,2.51999998092651,0.16666667163372,-25.2473258972168,0.0,0.0,0.0,1.48760330677032,-6.98368501663208,1.0,0.0,2.0,0.0,3.0,0.389678686857224,63.7108840942383,0.0,0.0,0.160603642463684,0.0,1.0,0.0,94.6993179321289,8.0,6.85766410827637,4.44855976104736,15.9959182739258,36.0,,2.58972525596619,16.1783447265625,0.0,0.175907596945763,65.5440902709961,1.93677878379822,200.039993286133,-0.391070246696472,261.467559814453,,5.85767030715942,1.2574051618576,180.969131469727,3.15265345573425,0.798048555850983,16.1731967926025,0.0,4.0,11.8999996185303,5.98312759399414,0.251166790723801,0.615347325801849,0.427142322063446,,3.82569861412048,1.38128685951233,1.0,0.0438742600381374,,298.472930908203,3.19249796867371,16.0,0.0,8.0,2.38076686859131,1.46000003814697,0.0,2.16114282608032,0.0,,0.303674966096878,0.492799282073975,1.69574868679047,4.0,0.824092388153076,0.0,0.0,0.0,0.922589004039764,0.0,4.0,0.0,0.0,0.284517794847488,0.0,0.400000005960464,1.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,63.0,0.0,0.0,-0.569999992847443,,0.666666686534882,0.0,0.0,0.0912870913743973,0.0,0.0,2.0,0.0816496610641479,0.0,,8.0,0.0349240861833096,0.0,0.0,0.721919476985931,0.0,0.0,0.0,0.0,0.0,,0.49966099858284,0.790854513645172,0.0446546636521816,10.2689142227173,9.68722915649414,9.57791614532471,0.0,0.0,1.0,0.16027058660984,11.8823909759521,52.9,0.837103664875031,0.0,0.0,8.0,7.88211250305176,1.10144436359406,,,4.21764993667603,277.965454101562,0.0,,0.0,0.819035589694977,,0.0,303.031890869141,0.229099437594414,160.751281738281,0.0,369.900695800781,0.0,0.564998209476471,250.677734375,1.0,0.0,1.0,0.0,167.328231811523,0.0,35.4553527832031,0.0,64.0921096801758,,0.0,0.0,0.146878257393837,0.0,1.0,-0.0410769283771515,0.0,0.0,0.0,-0.00952873099595308,12.2433500289917,0.0,0.0,-0.0157069284468889,,0.200000002980232,0.0,2.0,5.70587682723999,-0.0360031388700008,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.889299988746643,0.0,0.0,0.0,59.0,0.0,36.0,4.0,0.0,108.055997848511,1.0,0.318292647600174,17.9730968475342,0.349026501178741,100.716270446777,0.14570227265358,,-69.7085952758789,0.0,0.0,0.0,3.0,-19.2821559906006,,0.0,0.0,25.772,1.47351539134979,0.0,0.0
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,7.0,3.0,43.181999206543,0.0,1.0061457157135,3.0,0.0,0.246933564543724,,,12.0,0.0,6.50887573964497,1.0,6.25,16.9228973388672,,12.0,0.211817145347595,1.19055080413818,0.0,,3.18138217926025,0.0,0.0,0.316629499197006,0.0,0.0,0.0,0.545454545454545,-0.474493652582169,7.32753562927246,0.0,0.315517604351044,0.0,-0.0848270282149315,0.0,,12.0,0.0,-1.2962,45.0841598510742,0.0,6.50887584686279,0.0,-67.5620727539062,0.0,0.0,0.0,6.25,-12.0783281326294,0.0,0.0,4.0,0.0,3.0,0.543107569217682,112.791465759277,0.0,0.0,0.17390438914299,0.0,6.0,0.0,97.3035736083984,12.0,7.81932401657104,6.92033720016479,16.0169982910156,48.0,,3.64975047111511,25.3031024932861,0.0,0.298909664154053,145.816879272461,2.63866662979126,493.059997558594,-0.393569886684418,257.865081787109,,7.26480007171631,1.22269034385681,386.430603027344,3.37953472137451,0.74720823764801,19.2525119781494,0.0,4.58496236801147,11.9989995956421,9.56047821044922,0.347269415855408,0.742162585258484,0.515795052051544,,5.59575414657593,1.37442028522491,2.0,0.158626452088356,,264.551544189453,4.65294504165649,26.0,0.0341111533343792,11.0,2.81471371650696,1.46000003814697,0.0,4.51197528839111,0.0,,0.140327051281929,0.901047587394714,1.83192729949951,6.0,0.701090335845947,0.0,0.0,0.0,1.21026992797852,0.0,6.0,0.0,0.0,0.514425337314606,0.825481832027435,0.428571432828903,1.0,0.0,0.0,0.136082768440247,0.894427180290222,,0.0,,3.0,0.0,93.3600006103516,0.0,0.0,3.0,3.0,221.0,0.0,0.0,-1.90499997138977,,0.75,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,,11.0,0.0,0.0,0.0,0.683370471000671,0.0,0.0,0.0,0.0,0.0,,1.02408313751221,2.2782883644104,0.0510212518274784,15.8178520202637,0.350788354873657,13.2421007156372,0.0,0.0,6.0,0.137310236692429,15.8786668777466,93.36,1.13087046146393,0.0,0.0,11.0,15.5424184799194,1.47633266448975,,,15.3211364746094,437.944854736328,0.0,,0.0,1.65812766551971,,0.0,453.145538330078,0.41167363524437,138.387145996094,0.0,510.425018310547,0.0,0.262275755405426,565.477478027344,1.0,0.0,3.0,0.0,444.114227294922,0.0,51.2613945007324,0.0,394.878326416016,,0.0,0.0,0.335940986871719,0.0,1.0,-0.0735858529806137,0.0,0.0,0.0,-0.132113918662071,30.0660152435303,0.0,0.0,0.0700886100530624,,1.16253924369812,0.0,2.0,14.5242729187012,-0.015278541482985,0.0,0.0,0.0,0.25,0.0,12.0,0.0,0.0,0.0,-1.50940001010895,0.0,0.0,0.0,118.0,0.0,48.0,6.0,1.0,164.075996398926,1.0,0.353414595127106,8.04445362091064,0.417387902736664,119.477928161621,0.322527289390564,,-179.046844482422,0.0,0.0,0.0,3.0,-32.0088844299316,,0.0,0.0,42.1414,1.80941450595856,0.0,0.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.0,9.0,1.0,74.8607025146484,0.0,0.473139137029648,2.0,0.0,0.143305718898773,0.0,,12.0554016620499,0.0,4.93827160493827,1.0,2.41975308641975,15.5316905975342,0.0,25.0,0.368342310190201,9.72837352752686,0.0,0.0,17.9952964782715,0.0,0.0,0.388389676809311,0.0,0.0,0.0,0.0526315789473684,-0.400271117687225,14.6765022277832,0.0,0.480757772922516,0.0785674229264259,-0.0443996377289295,0.0,0.0,12.055401802063,0.37359693646431,3.8657,129.190200805664,0.0,4.93827152252197,0.628175258636475,-133.142318725586,0.0,1.0,0.0,2.419753074646,-14.7686672210693,0.0,0.0,1.0,0.0,15.0,0.303184628486633,93.6171188354492,0.0,0.0,0.137473955750465,0.0,1.0,0.0,203.440155029297,17.0,10.0872745513916,9.64298629760742,15.9949188232422,92.0,0.0,5.69331121444702,36.9703102111816,0.0,0.162320867180824,209.663696289062,4.33439064025879,752.02001953125,-0.348237693309784,352.740844726562,0.0,14.5964603424072,3.06816649436951,363.531707763672,4.78504514694214,2.38791012763977,25.3085117340088,0.0,5.08746290206909,11.8500003814697,11.8280630111694,1.6376713514328,0.889400243759155,0.541146636009216,0.0,8.23718357086182,1.32508909702301,0.0,0.970469951629639,0.0,483.1240234375,7.67665481567383,30.0,0.622137665748596,19.0,6.07788133621216,2.89000010490417,0.0,12.100136756897,0.0,0.0,0.21260978281498,1.21787130832672,5.5815896987915,2.0,0.837679147720337,0.0,0.0,0.0,4.52099752426147,0.0,2.0,0.0,0.191638320684433,3.18392443656921,1.26940941810608,0.444444447755814,0.0,0.0,0.0,2.46687150001526,1.4816472530365,0.0,0.0,0.0,1.0,0.0,32.5900001525879,0.0,0.0,1.0,1.0,513.0,0.0,0.0,2.59800004959106,0.0,0.800000011920929,0.0,0.0,0.0441941730678082,0.0,0.0,2.0,0.153896108269691,0.0,0.0,19.0,0.218667790293694,0.0,12.0,0.611610293388367,0.0,0.0,0.0,0.0,0.0,0.0,0.630320370197296,3.8498363494873,0.0438819229602814,18.1344566345215,8.07097244262695,19.6644630432129,0.0,0.0,1.0,0.0322378687560558,28.3841133117676,32.59,2.3773558139801,0.0,0.0,19.0,25.6644630432129,4.29504156112671,0.0,0.0,21.9965553283691,1155.05725097656,12.0,0.0,0.0,5.76007175445557,0.0,0.0,1376.18273925781,0.522997319698334,128.740524291992,0.0,1981.28759765625,0.0,0.337852209806442,594.384521484375,1.0,0.0,1.0,1.0,1804.4970703125,0.0797588974237442,50.9156112670898,0.0,1383.19506835938,0.0,0.0,0.0,0.134301453828812,0.0,0.0,-0.0770390778779984,0.0,0.0,0.0,0.0131463687866926,58.8870735168457,8.0,0.0,0.00584734976291656,0.0,0.0,5.0,1.0,32.1694984436035,-0.018114160746336,0.0,0.0,0.0,5.9316611289978,12.0,4.0,0.0,4.0,0.0,1.9621000289917,0.0,0.0,0.0,261.0,0.0,92.0,8.0,1.0,210.170994758606,0.0,1.02373147010803,12.0270595550537,1.57566940784454,224.00032043457,1.79495334625244,0.0,-230.852828979492,0.0,0.0,0.0,1.0,-25.6070976257324,0.0,7.0,0.0,70.0818,2.10322666168213,0.0,0.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,14.0,0.0,91.9810028076172,0.0,1.48629236221313,4.0,0.0,0.150349617004395,0.0,0.0,19.3263888888889,0.0,10.78,0.0,6.42804967129291,27.6121406555176,0.0,31.0,0.337909758090973,16.0009994506836,0.0,0.0,16.7202339172363,0.0,2.0,0.299530357122421,0.0,0.0,0.0,0.375,-0.5467689037323,22.5980987548828,0.0,0.296913594007492,0.0,-0.0441788993775845,0.0,0.0,19.3263893127441,0.185395404696465,4.0005,155.363845825195,0.0,10.7799997329712,0.168393835425377,-283.604370117188,0.0,2.0,0.0,6.42804956436157,-22.9152202606201,0.0,0.0,3.0,0.0,12.0,0.457834511995316,133.641510009766,0.0,0.0,0.295319974422455,0.0,9.0,0.0,363.327667236328,23.0,9.72765064239502,13.1575727462769,15.9979333877563,108.0,0.0,7.69254112243652,49.9838600158691,0.0,0.185561031103134,663.225769042969,5.09678745269775,1430.0400390625,-0.312027782201767,504.479919433594,0.0,25.3984813690186,3.31069374084473,920.888061523438,4.92710399627686,2.02693772315979,35.265754699707,0.0,5.52356195449829,11.8500003814697,16.4933528900146,1.26641654968262,0.907110452651978,0.495880007743835,0.0,11.2195453643799,1.25062811374664,0.0,0.595686554908752,0.0,586.560913085938,9.14390182495117,43.0,0.328884333372116,24.0,7.35468292236328,3.10999989509583,0.0,17.7141895294189,0.0,0.0,0.161237567663193,0.947694182395935,5.72011423110962,4.0,0.814438939094543,0.0,0.0,0.0,4.47736597061157,0.0,4.0,0.0,0.248005643486977,2.55774283409119,1.88038718700409,0.5,0.0,0.0,0.0,1.6691118478775,0.70085734128952,0.0,0.0,0.0,0.0,0.0,52.5999984741211,0.0,0.0,0.0,0.0,1340.0,0.200000002980232,0.0,3.38800001144409,0.0,1.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0598527938127518,0.0,0.0,24.0,0.050458237528801,0.0,12.0,0.700469672679901,0.0,0.0,0.0,0.0,0.0,0.0,1.27865171432495,2.36021757125854,0.0489664487540722,26.0978755950928,1.81531202793121,25.9925518035889,0.0,0.0,9.0,0.06577068567276,33.5414886474609,52.6,2.37849545478821,0.0,0.0,24.0,35.317195892334,3.67015910148621,0.0,0.0,34.645565032959,1245.00085449219,12.0,0.0,0.0,5.07293701171875,0.0,0.0,1384.1923828125,0.34552201628685,288.757446289062,0.0,1746.57409667969,0.0,0.170793071389198,1314.67236328125,1.0,0.0,0.0,2.0,1744.67468261719,0.0448895953595638,67.0835037231445,0.0,1535.60217285156,0.0,0.0,0.0,0.550307333469391,0.0,0.0,-0.373200178146362,0.0,0.0,0.0,0.20719438791275,203.616424560547,9.0,0.0,-0.0427294597029686,0.0,0.200000002980232,3.0,2.0,91.564323425293,-0.318189740180969,1.26491105556488,0.0,0.0,4.32963848114014,12.0,7.0,0.0,3.0,0.0,1.53629994392395,0.0,0.0,0.0,492.0,0.0,108.0,13.0,1.0,292.204992294312,2.0,0.689586639404297,2.65087604522705,0.850783288478851,215.72248840332,0.878518044948578,0.0,-393.784271240234,0.0,0.0,0.0,4.0,-31.8177509307861,0.0,9.0,0.0,87.194,3.39761543273926,0.0,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,,5.0,0.0,40.0862007141113,,0.444004207849503,2.0,0.0,0.243496358394623,,,6.125,0.0,3.11111111111111,,1.8,10.9320697784424,,7.0,0.264274507761002,7.73231601715088,0.0,,3.96540641784668,0.0,0.0,0.273009449243546,0.0,0.0,0.0,0.125,-0.120482534170151,6.27086448669434,,0.432934492826462,0.0,-0.016327140852809,0.0,,6.125,0.102062076330185,2.249,29.6940269470215,0.0,3.11111116409302,0.0721687823534012,-13.1043510437012,0.0,0.0,0.0,1.79999995231628,-1.77583074569702,0.0,,1.0,0.0,6.0,0.342279940843582,0.0,,,0.0900528952479362,0.0,1.0,,79.0715408325195,8.0,8.12963104248047,5.09385824203491,12.1500825881958,34.0,,2.97134375572205,20.7479305267334,0.0,0.0,34.8952751159668,1.83915197849274,268.0,-0.210048526525497,239.758758544922,,3.50030946731567,1.25107300281525,105.808586120605,5.44758939743042,0.713712811470032,10.6135520935059,,4.0,11.8500003814697,5.81999111175537,0.407100260257721,0.843566119670868,0.568751096725464,,3.9318516254425,1.34396553039551,0.0,0.123928338289261,,329.796234130859,2.91228413581848,18.0,0.0453609228134155,8.0,2.30209517478943,2.33999991416931,,4.29992771148682,0.0,,0.140554934740067,0.20412415266037,1.59538793563843,0.0,1.0,0.0,,0.0,1.10517168045044,0.0,0.0,0.0,0.0,0.348461717367172,2.00414514541626,0.400000005960464,0.0,0.0,0.0,0.144337564706802,0.5,,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,64.0,0.0,0.0,2.93799996376038,,0.666666686534882,,,0.0,0.0,,0.0,0.0320750139653683,0.0,,8.0,0.0226804614067078,,6.0,0.726990580558777,0.0,0.0,,0.0,0.0,,0.320830166339874,2.2943160533905,0.0321821495890617,8.0,2.75489544868469,8.0,,0.0,1.0,0.0708043053746223,9.0,0.0,0.492799282073975,0.0,,8.0,7.0,0.594861328601837,,,3.0,380.579162597656,6.0,,0.0,0.492799282073975,,,395.764465332031,0.117851130664349,149.721267700195,,444.308013916016,0.0,0.139904662966728,145.543273925781,1.0,,,0.0,321.839263916016,0.0,15.9981813430786,0.0,118.681030273438,,0.0,0.0,0.00121357454918325,0.0,,-0.000279268540907651,,0.0,0.0,-0.000278649618849158,18.3389129638672,5.0,,-4.63812102680095e-05,,0.0,1.0,1.0,9.15285110473633,-2.44767352342024e-06,0.0,,,0.0,6.0,2.0,0.0,1.0,0.0,1.51470005512238,0.0,,,60.0,0.0,34.0,4.0,1.0,96.0879974365234,,0.253933906555176,4.71219968795776,0.253933906555176,90.0374908447266,0.169289261102676,,-39.7346878051758,0.0,,,1.0,-5.38462972640991,,5.0,,35.82,1.52693271636963,,
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,5.0,0.0,36.0083999633789,0.0,0.0981892347335815,0.0,0.0,0.416142553091049,0.0,0.0,7.11111111111111,0.0,3.2396694214876,1.0,1.70414201183432,8.61044883728027,0.0,10.0,0.175212174654007,3.96540641784668,0.0,0.0,4.29827976226807,0.0,0.0,0.473711222410202,0.0,0.0,0.0,0.111111111111111,-0.210801348090172,5.80730390548706,0.0,0.415631204843521,0.0,-0.0346092358231544,0.0,0.0,7.11111116409302,0.0833333358168602,2.3929,54.3279457092285,0.0,3.23966932296753,0.142258897423744,-24.1759185791016,0.0,0.0,0.0,1.70414197444916,-3.96918749809265,0.0,0.0,1.0,0.0,8.0,0.125025451183319,0.0,0.0,0.0,0.130331009626389,0.0,1.0,0.0,60.3578453063965,9.0,7.96738624572754,5.16486310958862,16.0168170928955,40.0,0.0,2.73353123664856,18.8895511627197,0.0,0.0,26.859224319458,1.87777376174927,184.020004272461,-0.304862499237061,178.229232788086,0.0,3.0154824256897,1.21380233764648,79.3119506835938,3.45618033409119,0.665845394134521,8.90434551239014,0.0,4.16992521286011,11.9989995956421,6.69023466110229,0.349479258060455,0.563538908958435,0.545760869979858,0.0,4.3425350189209,1.08641755580902,0.0,0.0993278697133064,0.0,338.652893066406,3.43006896972656,16.0,0.0225656107068062,9.0,2.81349611282349,2.00999999046326,0.0,3.2924485206604,0.0,0.0,0.248024508357048,0.402368932962418,1.99955224990845,2.0,1.0,0.0,0.0,0.0,1.20977282524109,0.0,2.0,0.0,0.117851130664349,0.469913214445114,1.3731781244278,0.400000005960464,0.0,0.0,0.0,0.176776692271233,1.41421353816986,0.0,0.0,0.0,0.0,0.0,29.4300003051758,0.0,0.0,0.0,0.0,86.0,0.0,0.0,1.07299995422363,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,9.0,0.0402003787457943,0.0,6.0,0.52628880739212,0.0,0.0,0.0,0.0,0.0,0.0,0.234198361635208,1.90357208251953,0.0262934267520905,10.1344566345215,1.52880704402924,9.719651222229,0.0,0.0,1.0,0.0169078856706619,11.6644620895386,29.43,1.06903564929962,0.0,0.0,9.0,11.1627397537231,1.40829122066498,0.0,0.0,6.16246128082275,386.559661865234,6.0,0.0,0.0,1.30473780632019,0.0,0.0,416.833618164062,0.208887293934822,17.805549621582,0.0,503.310974121094,0.0,0.323617517948151,150.700439453125,1.0,0.0,0.0,0.0,391.916656494141,0.0372678004205227,20.6248626708984,0.0,142.609664916992,0.0,0.0,0.0,0.0377203896641731,0.0,0.0,0.0033563687466085,0.0,0.0,0.0,-0.0142494114115834,15.1058940887451,5.0,0.0,-0.00345851643942297,0.0,0.0,2.0,0.0,8.5173225402832,-0.00454095983877778,0.0,0.0,0.0,1.0,6.0,1.0,0.0,1.0,0.0,1.37969994544983,0.0,0.0,0.0,67.0,0.0,40.0,4.0,1.0,114.082997322083,1.0,0.396654009819031,16.091588973999,0.36655655503273,160.423675537109,0.294865041971207,0.0,-71.3884887695312,0.0,0.0,0.0,0.0,-11.7205181121826,0.0,4.0,0.0,36.634,2.41666626930237,0.0,0.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,0.0,20.2943992614746,0.0,0.0533311441540718,4.0,0.0,0.302358984947205,0.0,0.0,4.0,0.0,3.0,0.0,4.0,6.559241771698,0.0,1.0,0.261861324310303,1.0,0.0,0.0,0.0,0.0,0.0,0.34082418680191,0.0,0.0,0.0,0.333333333333333,-0.114601768553257,3.51806354522705,0.0,0.522187173366547,0.0,-0.0296481158584356,0.0,0.0,4.0,0.0,1.3584,22.458869934082,0.0,3.0,0.0,-7.55177068710327,0.0,2.0,0.0,4.0,-1.9536851644516,0.0,0.0,0.0,0.0,4.0,0.448107242584229,0.0,0.0,0.0,0.12646709382534,0.0,1.0,0.0,43.4368896484375,4.0,5.9972972869873,2.56891417503357,12.2100191116333,10.0,0.0,1.14982986450195,11.0407581329346,0.0,0.0,14.6056079864502,0.471404522657394,69.0,-0.294572412967682,169.211547851562,0.0,2.4365508556366,0.16666667163372,56.8971977233887,4.8872218132019,0.0,9.49175930023193,0.0,3.0,11.789999961853,3.41421365737915,0.0,0.489666193723679,0.546173214912415,0.0,1.91421353816986,1.51646769046783,0.0,0.0,0.0,256.701690673828,1.0,10.0,0.0,3.0,0.5,1.89999997615814,0.0,2.40101432800293,0.0,0.0,0.181896656751633,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,2.82842707633972,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,1.9559999704361,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.65917581319809,0.0,0.0,0.0,0.0,0.0,0.0,0.221647158265114,2.00222492218018,0.036975834518671,4.0,4.86492729187012,3.0,0.0,0.0,1.0,0.0151592334732413,2.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,119.528099060059,0.0,0.0,0.0,0.0,0.0,0.0,94.1822280883789,0.0,81.7213973999023,0.0,58.7082901000977,0.0,0.293559193611145,86.3156661987305,1.0,0.0,0.0,0.0,24.290111541748,0.0,17.102481842041,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.39305210113525,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.73878049850464,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,1.41499996185303,0.0,0.0,0.0,14.0,0.0,10.0,2.0,0.0,48.0439987182617,0.0,0.0,6.96095895767212,0.0,87.4901504516602,0.0,0.0,-29.4184684753418,0.0,0.0,0.0,0.0,-7.61072158813477,0.0,0.0,0.0,20.394,1.06371819972992,0.0,0.0
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.0,12.0,0.0,93.5656967163086,0.0,1.6212033033371,2.0,0.0,0.209650978446007,0.0,0.0,18.3673469387755,0.0,6.55785123966942,0.0,2.74934911242604,34.4417953491211,0.0,51.0,0.259265542030334,12.3649597167969,0.0,0.0,22.7578048706055,0.0,9.0,0.228219956159592,0.0,6.78693008422852,0.0,0.0714285714285714,-0.355576127767563,14.56236743927,0.0,0.515922963619232,0.0721687823534012,-0.0441087670624256,0.0,0.0,18.3673477172852,0.438638031482697,4.0633,87.9761734008789,1.0,6.55785131454468,1.03485023975372,-137.070510864258,0.0,1.0,0.0,2.74934911727905,-17.0034236907959,0.0,0.0,2.0,2.0,4.0,0.399851411581039,81.1579132080078,0.0,0.0,0.333123087882996,0.0,2.0,0.0,297.512359619141,25.0,12.5465898513794,15.3457002639771,16.0061473846436,144.0,0.0,9.80707931518555,59.7962036132812,0.0,0.130714923143387,463.536560058594,8.86342430114746,2536.03002929688,-0.340099722146988,479.180633544922,0.0,12.8219499588013,7.97078561782837,746.583251953125,4.34051609039307,6.85861444473267,20.651346206665,0.0,5.64385604858398,11.988395690918,17.8196258544922,5.46986627578735,0.80589747428894,0.488746106624603,0.0,11.8996143341064,1.4045205116272,4.0,3.94029355049133,0.0,539.719299316406,11.5803823471069,53.0,3.02327656745911,28.0,10.2274761199951,3.54999995231628,0.0,9.88814926147461,1.0,0.0,0.166522175073624,2.56876659393311,9.15804767608643,3.0,0.869285106658936,0.0,0.0,0.190450415015221,7.57977485656738,0.646330416202545,3.0,0.0,1.04595506191254,5.46999931335449,6.04276371002197,0.5,0.0,0.344375193119049,0.0,4.35731554031372,4.04875373840332,0.0,2.62074136734009,0.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,1358.0,0.0,0.0,3.98399996757507,0.0,1.0,0.0,1.0,0.0721687823534012,0.0,0.0,3.0,0.368305385112762,1.0,0.0,28.0,0.773914039134979,0.0,0.0,0.771780073642731,0.0,1.0,0.0,0.0,0.0,0.0,1.20246529579163,1.76757025718689,0.0332615599036217,27.3234062194824,0.439899384975433,29.3283672332764,0.0,0.0,2.0,0.111328281462193,47.0991134643555,43.37,6.49194860458374,0.0,0.0,28.0,53.6567344665527,11.8096294403076,0.0,0.0,49.3246421813965,2135.21484375,0.0,0.0,1.0,16.9324474334717,0.0,0.0,2669.4462890625,1.70344305038452,337.484069824219,0.0,4226.59521484375,0.138146460056305,0.189779549837112,967.352416992188,1.0,0.0,0.0,3.0,4607.99462890625,0.741975128650665,48.0374755859375,0.0,3850.37182617188,0.0,0.189127415418625,0.0,0.396180242300034,0.0,0.0,-0.198549151420593,0.0,0.0,1.0,0.0211812630295753,114.67325592041,2.0,0.0,-0.00518210418522358,0.0,0.0833333358168602,0.0,8.0,51.1689262390137,-0.00952187739312649,0.447213590145111,0.0,0.0,6.9050555229187,0.0,4.0,4.10267496109009,1.0,1.0,1.32949995994568,5.0,0.0,0.0,489.0,0.0,144.0,11.0,2.0,312.238991737366,2.0,4.65889692306519,0.643160045146942,8.05725002288818,141.696563720703,11.0749111175537,0.0,-220.769119262695,0.0,0.0,0.0,8.0,-27.3861293792725,0.0,0.0,0.0,95.423,3.05301475524902,0.0,0.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.0,10.0,1.0,70.4521026611328,0.0,1.0428546667099,0.0,0.0,0.103821031749249,0.0,,11.484375,0.0,5.36507936507936,0.0,3.5,12.6080703735352,,18.0,0.357598811388016,8.69190216064453,0.0,0.0,12.3619976043701,0.0,0.0,0.423381984233856,0.0,0.0,0.0,0.125,-0.429100036621094,12.1195592880249,0.0,0.35895374417305,0.0,-0.0459889248013496,1.0,0.0,11.484375,0.16666667163372,3.7145,115.662582397461,0.0,5.36507940292358,0.284517794847488,-117.224685668945,0.0,0.0,0.0,3.5,-12.563591003418,0.0,0.0,0.0,0.0,14.0,0.277336806058884,34.5830268859863,0.0,0.0,0.118355363607407,0.0,2.0,0.0,157.524719238281,15.0,8.57056617736816,8.73829460144043,34.9688529968262,74.0,0.0,4.9066047668457,31.869930267334,0.0,0.0661656782031059,159.652191162109,3.56145358085632,466.029998779297,-0.310048550367355,301.3828125,,11.9332714080811,2.18141603469849,305.453186035156,5.53903722763062,1.30057799816132,22.831226348877,0.0,4.90689039230347,11.8500003814697,10.6733617782593,0.918176889419556,0.855598151683807,0.551024198532104,0.0,7.23718357086182,1.18731474876404,0.0,0.361859768629074,0.0,488.090209960938,6.48749780654907,25.0,0.180626302957535,16.0,4.93752384185791,2.45000004768372,0.0,9.81843948364258,0.0,0.0,0.122446238994598,0.985598564147949,3.60103964805603,2.0,0.933834314346313,0.0,0.0,0.0,3.21497464179993,0.0,2.0,0.0,0.0,1.65425360202789,0.0,0.5,0.0,0.0,0.0,1.06531405448914,0.0,,0.0,0.0,1.0,0.0,35.25,0.0,0.0,0.0,0.0,404.0,0.0,0.0,1.82599997520447,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0555555559694767,0.0,0.0,16.0,0.0702150091528893,1.0,12.0,0.576618015766144,0.0,0.0,0.0,0.0,0.0,0.0,0.584405601024628,0.86694723367691,0.0436816476285458,23.8472099304199,3.64870190620422,18.7821063995361,0.0,0.0,2.0,0.0860472396016121,26.5642127990723,35.25,1.62954914569855,0.0,0.0,16.0,23.5642127990723,1.96420383453369,0.0,0.0,14.7821063995361,867.363525390625,12.0,0.0,0.0,2.76322031021118,0.0,0.0,963.750732421875,0.421290040016174,80.0923690795898,0.0,1225.615234375,0.0,0.305756390094757,529.732299804688,1.0,0.0,0.0,0.0,1046.67150878906,0.0,46.868408203125,0.0,718.500915527344,,0.0,0.0,0.158145248889923,0.0,0.0,-0.0615888610482216,0.0,0.0,0.0,-0.013026176020503,48.9087867736816,12.0,0.0,-0.0063239554874599,,0.0,4.0,0.0,23.9055938720703,-0.0619644075632095,0.0,0.0,0.0,1.53261888027191,12.0,0.0,0.0,0.0,0.0,0.931100010871887,0.0,0.0,0.0,240.0,0.0,74.0,9.0,0.0,209.5909948349,0.0,0.554505228996277,4.16223049163818,0.540796756744385,221.290435791016,0.602014720439911,,-224.279098510742,0.0,0.0,0.0,0.0,-24.0371799468994,0.0,8.0,0.0,62.3804,1.25826513767242,0.0,0.0
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.0,3.0,0.0,21.816499710083,3.0,0.578815937042236,2.0,0.0,0.284831136465073,0.0,0.0,7.0,0.0,1.85185185185185,0.0,2.66666666666667,5.54220676422119,0.0,6.0,0.131242915987968,0.0,0.0,0.0,0.0,0.0,0.0,0.820542931556702,0.0,0.0,0.0,0.166666666666667,-0.632883608341217,2.7983078956604,0.0,0.464598923921585,0.0,-0.123715706169605,5.0,0.0,7.0,0.0,2.3524,83.7540283203125,0.0,1.85185182094574,0.0,-64.599365234375,0.0,0.0,0.0,2.66666674613953,-12.6278448104858,0.0,0.0,2.0,1.0,0.0,0.414251744747162,32.2034187316895,0.0,0.0,0.429661273956299,0.0,1.0,0.0,18.3174457550049,7.0,7.65069675445557,4.47903060913086,34.9701538085938,30.0,0.0,2.16492915153503,10.2177934646606,0.0,0.100797511637211,14.1282205581665,1.93857371807098,7.05000019073486,-0.167861774563789,57.3340644836426,0.0,4.11067867279053,0.742307484149933,44.2216835021973,3.45525002479553,0.0,12.8665266036987,0.0,3.80735492706299,11.998706817627,6.07735013961792,0.0,0.61373907327652,0.840521335601807,0.0,2.94337558746338,1.71937203407288,1.0,0.0,0.0,287.282836914062,3.52072596549988,8.0,0.0,6.0,1.73205077648163,1.12999999523163,0.0,1.42244672775269,0.0,0.0,0.557038903236389,1.65470051765442,0.0,0.0,0.899202466011047,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.866025388240814,0.0,0.0,0.333333343267441,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,2.81800007820129,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.179457068443298,0.0,0.0,0.0,0.0,0.0,0.0,0.138414978981018,5.27942514419556,0.0402725525200367,26.9316387176514,7.86563682556152,11.6488304138184,0.0,0.0,1.0,0.206844985485077,26.8677158355713,0.0,2.5980761051178,0.0,0.0,6.0,28.0140857696533,0.577350258827209,0.0,0.0,0.0,186.186630249023,0.0,0.0,0.0,0.0,0.0,0.0,184.513885498047,0.521869122982025,-204.818130493164,0.0,207.008987426758,0.0155869917944074,0.216338753700256,246.419311523438,1.0,0.0,0.0,0.0,114.595428466797,0.159065887331963,52.3919944763184,0.0,0.0,0.0,0.0200404189527035,0.0,0.40569195151329,0.0,0.0,-0.160426452755928,0.0,0.0,0.0,-0.168829381465912,5.87297439575195,0.0,0.0,0.126409858465195,0.0,0.0,0.0,0.0,2.41843152046204,0.0,0.0,0.0,0.0,0.0,0.0,7.0,1.0,0.0,0.0,2.29769992828369,0.0,0.0,0.0,29.0,0.0,30.0,2.0,0.0,151.921995162964,0.0,0.70141464471817,8.29987907409668,0.0353479757905006,262.152191162109,0.0,0.0,-202.197616577148,0.0,0.0,0.0,0.0,-39.5254707336426,0.0,0.0,0.0,21.549,0.797045171260834,0.0,0.0
-InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.0,10.0,1.0,74.8359985351562,3.0,0.70289933681488,2.0,0.0,0.163312241435051,0.0,0.0,14.9173553719008,0.0,5.65289256198347,0.0,3.12244897959184,16.1590690612793,0.0,31.0,0.33867734670639,9.72837352752686,0.0,0.0,17.9952964782715,0.0,0.0,0.531682848930359,0.0,1.26940941810608,0.0,0.136363636363636,-0.769049227237701,13.5735177993774,0.0,0.486507445573807,0.0785674229264259,-0.0647230818867683,3.0,0.0,14.9173555374146,0.37359693646431,3.7586,168.192138671875,0.0,5.65289258956909,0.628175258636475,-243.280426025391,0.0,1.0,0.0,3.12244892120361,-20.4744491577148,0.0,0.0,1.0,1.0,15.0,0.279193937778473,80.5506591796875,0.0,0.0,0.484786361455917,0.0,3.0,1.0,148.147079467773,20.0,10.0947732925415,10.2906999588013,19.001256942749,110.0,0.0,6.0435619354248,36.6409301757812,0.0,0.143216341733932,214.286376953125,4.65773344039917,644.049987792969,-0.270173907279968,263.400482177734,0.0,13.3079538345337,3.30901336669922,380.993927001953,3.26874136924744,2.42484259605408,23.6610908508301,0.0,5.32192802429199,11.9974021911621,14.3280630111694,1.70747196674347,0.960477530956268,0.543676495552063,0.0,9.44850826263428,1.30937790870667,0.0,1.0067013502121,0.0,481.889739990234,9.54988098144531,30.0,0.651005148887634,22.0,7.43842792510986,2.55999994277954,0.0,10.6538963317871,0.0,0.0,0.322192192077637,2.37977266311646,5.76847648620605,2.0,0.85678368806839,0.0,0.0,0.288675129413605,4.91395950317383,0.0,2.0,0.0,0.80401074886322,3.40921974182129,0.0,0.5,0.0,0.20412415266037,0.0,2.65972423553467,0.0,0.0,0.0,0.0,1.0,0.0,29.1000003814697,0.0,0.0,1.0,0.0,828.0,0.0,0.0,2.99499988555908,0.0,1.0,0.0,0.0,0.0441941730678082,0.0,0.0,2.0,0.153896108269691,0.0,0.0,22.0,0.219937637448311,0.0,12.0,0.468317151069641,0.0,0.0,0.0,0.0,0.0,0.0,0.677394330501556,6.23550844192505,0.0420686192810535,25.640588760376,0.0,24.409818649292,0.0,0.0,3.0,0.0517846085131168,40.6356010437012,29.1,4.35027503967285,0.0,0.0,22.0,37.5196762084961,5.26935577392578,0.0,0.0,26.7419090270996,1184.48718261719,12.0,0.0,0.0,7.16660213470459,0.0,0.0,1427.49633789062,0.616966426372528,-35.6394309997559,0.0,2080.86767578125,0.0134987309575081,0.186718568205833,813.538269042969,1.0,0.0,0.0,1.0,1924.634765625,0.101629339158535,60.0639686584473,0.0,1465.00964355469,0.0,0.00275541702285409,0.0,0.499009341001511,0.0,0.0,-0.211519926786423,0.0,0.0,0.0,-0.214725509285927,62.8371696472168,8.0,0.0,0.215412691235542,0.0,0.0,5.0,1.0,32.6634750366211,-0.0362984612584114,0.0,0.0,0.0,5.9316611289978,12.0,7.0,1.4816472530365,4.0,0.0,2.49710011482239,0.0,0.0,0.0,342.0,0.0,110.0,9.0,0.0,267.164992332458,1.0,1.16830015182495,8.39638423919678,1.61710619926453,299.039916992188,1.88057208061218,0.0,-432.544372558594,0.0,0.0,0.0,1.0,-36.4028778076172,0.0,7.0,0.0,69.3687,2.21672177314758,0.0,0.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,2.0,0.0,8.30230045318604,0.0,0.223229914903641,0.0,0.0,0.272204846143723,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,4.53562116622925,0.0,0.0,0.212809130549431,0.0,0.0,0.0,0.0,0.0,0.0,0.442501395940781,0.0,0.0,0.0,0.0,-0.117413401603699,2.01623344421387,0.0,0.555803835391998,0.0,-0.0587067008018494,0.0,0.0,4.0,0.0,0.4161,26.2719268798828,0.0,1.33333337306976,0.0,-6.97099781036377,0.0,0.0,0.0,,-3.48549890518188,0.0,0.0,0.0,0.0,2.0,0.285714119672775,0.0,0.0,0.0,0.166402727365494,0.0,0.0,0.0,33.0994720458984,4.0,3.71501851081848,2.26371026039124,16.0168685913086,12.0,0.0,0.8123619556427,6.46437883377075,0.0,0.0,8.78261947631836,0.439683973789215,24.0300006866455,-0.280141919851303,135.841491699219,0.0,1.56052386760712,0.0,36.0442047119141,2.50187182426453,0.0,6.40444898605347,0.0,3.0,11.9999990463257,3.5773503780365,0.0,0.495076507329941,0.810365974903107,0.0,1.73205077648163,1.6518839597702,0.0,0.0,0.0,243.662460327148,1.73205077648163,7.0,0.0,3.0,0.0,1.24000000953674,0.0,1.24417495727539,0.0,0.0,0.333176523447037,0.577350258827209,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,9.0,0.0,0.0,0.34799998998642,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.557498574256897,0.0,0.0,0.0,0.0,0.0,0.0,0.147926777601242,0.0787363573908806,0.0262841023504734,5.90892601013184,3.37390065193176,4.27311706542969,0.0,0.0,0.0,0.110716313123703,4.43865299224854,45.82,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,39.6477241516113,0.0,0.0,0.0,0.0,0.0,0.0,31.6298027038574,0.0745356008410454,28.0205020904541,0.0,25.3519535064697,0.0,0.5,64.6534423828125,1.0,0.0,0.0,0.0,0.0,0.0,20.7090682983398,0.0,0.0,0.0,0.0,0.0,0.087612047791481,0.0,0.0,-0.00135040213353932,0.0,0.0,0.0,-0.0424556247889996,3.25175404548645,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.08309066295624,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,-0.280600011348724,0.0,0.0,0.0,9.0,1.0,12.0,1.0,1.0,58.015998840332,2.0,0.0,26.3144702911377,0.0,107.820983886719,0.0,0.0,-28.6092376708984,0.0,0.0,0.0,0.0,-14.3046188354492,0.0,0.0,0.0,15.086,0.548828482627869,0.0,0.0
-InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,0.0,10.0,1.0,103.514297485352,0.0,0.967803657054901,0.0,0.0,0.336209148168564,0.0,0.0,19.93359375,1.0,7.6018325697626,0.0,2.92590027700831,29.9453125,0.0,57.0,0.207973450422287,1.32454168796539,0.0,0.0,14.1603002548218,0.0,0.0,0.241081967949867,0.0,0.0,0.0,0.09375,-0.644684135913849,18.2056312561035,0.0,0.534804880619049,0.196418553590775,-0.0684256553649902,0.0,0.0,19.93359375,0.499485075473785,3.0236,96.8184127807617,0.0,7.60183238983154,1.02427113056183,-258.904876708984,0.0,1.0,0.0,2.92590022087097,-27.4797134399414,3.0,0.0,1.0,0.0,20.0,0.305933773517609,159.049270629883,0.0,0.0,0.203467860817909,0.0,3.0,0.0,304.781158447266,28.0,10.8546524047852,15.2690534591675,16.0025634765625,162.0,0.0,8.52770328521729,52.2846870422363,0.0,0.250977635383606,815.02392578125,6.43791484832764,1548.07995605469,-0.376685231924057,480.940673828125,0.0,21.4355716705322,5.09723567962646,1286.09704589844,5.01822757720947,3.85636234283447,33.8250503540039,0.0,5.80735492706299,11.996150970459,19.5766220092773,2.63664174079895,0.759440124034882,0.589829623699188,0.0,13.5832490921021,1.43056833744049,2.0,1.73660910129547,0.0,474.669586181641,12.3626461029053,44.0,1.16478872299194,32.0,11.7608594894409,2.77999997138977,0.0,11.1169271469116,0.0,0.0,0.0814542099833488,1.97248339653015,11.1883230209351,7.0,0.749022364616394,0.0,0.0,0.0,9.12932586669922,0.391486763954163,8.0,0.0,0.691060602664948,7.41669988632202,1.82378327846527,0.5,0.0,0.0,0.0,5.96488189697266,7.74337148666382,0.0,0.0,0.0,1.0,0.0,92.6800003051758,0.0,0.0,1.0,0.0,1722.0,2.99549388885498,0.0,2.13199996948242,0.0,1.0,0.0,6.0,0.0793816149234772,0.0,0.0,2.0,0.160224080085754,0.0,0.0,32.0,0.251238137483597,0.0,16.0,0.758918046951294,0.0,0.0,0.0,0.0,0.0,0.0,2.02944421768188,4.54755640029907,0.0533754825592041,34.1957511901855,1.73526239395142,36.6492881774902,0.0,0.0,3.0,0.0531595759093761,56.0842170715332,96.59,5.77586221694946,0.0,0.0,32.0,67.1833267211914,11.3392820358276,0.0,0.0,73.2762451171875,1965.36279296875,12.0,0.0,0.0,17.2503566741943,0.0,0.0,2475.98120117188,0.794399976730347,328.162475585938,0.0,3886.94018554688,0.0,0.134424090385437,1694.6455078125,1.0,0.0,1.0,1.0,4304.654296875,0.176180154085159,77.1876754760742,0.0,4083.47192382812,0.0,0.0,0.0,1.06453263759613,0.0,0.0,-0.493002206087112,0.0,0.0,0.0,0.0223001558333635,168.788848876953,11.0,0.0,-0.32501631975174,0.0,0.25,10.0,0.0,84.7284317016602,0.461525768041611,2.1991720199585,0.0,0.0,27.5482120513916,12.0,2.0,0.0,3.0,2.0,-2.1324999332428,1.0,0.0,0.0,504.0,0.0,162.0,9.0,3.0,368.211990356445,1.0,1.93993198871613,3.61769199371338,2.96090459823608,152.778182983398,3.64025974273682,0.0,-408.548492431641,0.0,0.0,0.0,0.0,-43.3626251220703,0.0,2.0,0.0,98.6928,6.12089967727661,0.0,0.0
-InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,0.0,7.0,0.0,51.6682014465332,0.0,1.20310080051422,0.0,0.0,0.26866015791893,0.0,,10.5155555555556,0.0,5.18559556786704,1.0,2.5344,17.1496906280518,,19.0,0.184216544032097,9.53586959838867,0.0,,7.35996675491333,0.0,1.0,0.228483617305756,0.0,0.0,0.0,0.133333333333333,-0.177431285381317,7.89516830444336,0.0,0.508916437625885,0.0,-0.0327329114079475,0.0,,10.5155553817749,0.185395404696465,2.2279,44.3678817749023,0.0,5.18559551239014,0.165963649749756,-34.4543304443359,0.0,2.0,0.0,2.53439998626709,-6.35621070861816,2.0,0.0,1.0,0.0,6.0,0.417589128017426,27.3318557739258,0.0,0.0,0.0949622839689255,0.0,2.0,0.0,149.816207885742,14.0,9.89556980133057,7.9650673866272,15.9949188232422,68.0,0.0,4.91433906555176,30.3703098297119,0.0,0.062024362385273,116.341300964355,3.54266023635864,602.039978027344,-0.326467096805573,339.978912353516,,6.33496332168579,2.64860916137695,264.014068603516,3.59803557395935,1.9258975982666,14.3759746551514,0.0,4.80735492706299,11.9884376525879,9.80311870574951,1.35407280921936,0.764125883579254,0.45321723818779,,6.91501474380493,1.37972283363342,1.0,0.594136595726013,,413.331390380859,5.51472949981689,27.0,0.330793380737305,15.0,4.74757766723633,2.11999988555908,0.0,4.57095003128052,0.0,,0.107928685843945,0.469416111707687,3.92613959312439,4.0,0.937975645065308,0.0,0.0,0.0,3.11477899551392,0.0,4.0,0.200000002980232,0.136082768440247,1.60593521595001,0.0,0.428571432828903,1.0,0.0,0.0,1.0577198266983,0.0,,0.0,,0.0,0.0,45.560001373291,0.0,0.0,0.0,0.0,295.0,0.0,0.0,0.523000001907349,,0.75,0.0,0.0,0.0,0.0,0.0,2.0,0.0893949195742607,0.0,,15.0,0.0754867568612099,0.0,6.0,0.771516382694244,0.0,0.0,0.0,0.0,0.0,,0.599128901958466,2.23084092140198,0.0326234959065914,15.8544330596924,1.49941504001617,16.5781955718994,0.0,0.0,2.0,0.15238444507122,20.7167625427246,45.56,1.42949759960175,0.0,0.0,15.0,20.9936656951904,2.47093868255615,,,18.1871910095215,782.471862792969,6.0,0.0,0.0,3.28537702560425,0.0,1.0,892.125549316406,0.26916179060936,239.294570922852,0.0,1160.50720214844,0.0,0.339541614055634,342.201507568359,1.0,0.0,0.0,0.0,1093.00439453125,0.0592965446412563,28.8001651763916,0.0,802.393676757812,,0.0,0.0,0.137881591916084,0.0,1.0,-0.0746477469801903,0.0,0.0,0.0,0.0402817465364933,37.3066101074219,2.0,0.0,-0.0514110624790192,,0.0,1.0,4.0,17.7467517852783,0.0421902388334274,0.0,0.0,0.0,1.0,6.0,2.0,0.0,1.0,0.0,-1.49360001087189,0.0,0.0,0.0,164.0,0.0,68.0,6.0,0.0,178.129996299744,1.0,0.674624979496002,9.28030204772949,0.988320231437683,100.68433380127,1.13762044906616,,-78.1874389648438,0.0,0.0,0.0,4.0,-14.4241905212402,0.0,4.0,0.0,51.1102,2.12111711502075,0.0,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,6.0,2.0,9.67249965667725,0.0,0.00559445703402162,0.0,0.0,0.335493862628937,0.0,0.0,9.09090909090909,1.0,3.6,0.0,2.21453287197232,7.15524196624756,0.0,14.0,0.247750446200371,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.456297129392624,0.0,0.0,0.0,0.0909090909090909,-0.447882443666458,6.66884660720825,0.0,0.474755436182022,0.0,-0.0793475732207298,0.0,0.0,9.09090900421143,0.0680413842201233,1.4058,61.5617942810059,0.0,3.59999990463257,0.175366476178169,-60.4265174865723,0.0,0.0,0.0,2.21453285217285,-10.7052593231201,0.0,0.0,0.0,0.0,11.0,0.195654213428497,70.2393798828125,0.0,0.0,0.260217815637589,0.0,1.0,0.0,73.3542327880859,11.0,7.70655202865601,5.52032470703125,15.996922492981,52.0,0.0,2.83907103538513,19.1667575836182,0.0,0.191226854920387,72.0014877319336,2.00022840499878,179.050003051758,-0.383908122777939,199.707046508789,0.0,6.8961353302002,1.22483849525452,196.024200439453,3.55406260490417,0.645625233650208,18.7747421264648,0.0,4.45943164825439,11.8500003814697,8.43072128295898,0.394091933965683,0.577421963214874,0.493705064058304,0.0,5.10906076431274,1.16411471366882,0.0,0.142356008291245,0.0,297.069793701172,4.7717170715332,17.0,0.0305836480110884,11.0,3.58154726028442,1.57000005245209,0.0,4.42589521408081,0.0,0.0,0.221953719854355,0.971404492855072,2.19468545913696,4.0,0.808773159980774,0.0,0.0,0.0,1.74405467510223,0.0,2.0,0.0,0.333333343267441,0.978095650672913,0.0,0.5,0.0,0.0,0.0,0.336287319660187,0.0,0.0,0.0,0.0,2.0,0.0,80.3899993896484,0.0,1.0,1.0,0.0,152.0,0.0,0.0,1.11899995803833,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0240562614053488,0.0,0.0,11.0,0.0354054644703865,1.0,6.0,0.543702900409698,0.0,0.0,0.0,0.0,0.0,0.0,0.533676326274872,1.57954621315002,0.0511142760515213,14.0433835983276,4.6940279006958,12.7713947296143,0.0,0.0,1.0,0.000838894222397357,17.767578125,92.07,2.12630128860474,0.0,0.0,11.0,17.2107582092285,2.02068448066711,0.0,0.0,10.5462961196899,443.027709960938,6.0,0.0,0.0,2.72215032577515,0.0,0.0,492.999603271484,0.259686440229416,32.1049346923828,0.0,634.695434570312,0.0,0.365456938743591,360.535522460938,1.0,0.0,1.0,0.0,532.935180664062,0.0339391753077507,47.9198341369629,0.0,254.359100341797,0.0,0.0,0.0,0.1363325715065,0.0,0.0,-0.00785464141517878,0.0,0.200000002980232,0.0,-0.0252186134457588,16.6638298034668,6.0,0.0,-0.0120617337524891,0.0,0.814325273036957,3.0,0.0,9.93958473205566,-0.0661006271839142,0.0,0.0,0.0,1.65096366405487,6.0,2.0,0.0,0.0,0.0,-1.25680005550385,0.0,0.0,0.0,99.0,1.0,52.0,5.0,0.0,148.076996803284,2.0,0.424495458602905,10.4598379135132,0.356338948011398,167.602111816406,0.353600591421127,0.0,-164.511322021484,0.0,0.0,0.0,0.0,-29.145092010498,0.0,3.0,0.0,41.3412,2.2373571395874,0.0,0.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.0,16.0,3.0,108.446899414062,0.0,1.28869903087616,0.0,0.0,0.303985953330994,0.0,0.0,22.68,0.0,10.3469387755102,1.0,6.49750096116878,26.3368988037109,0.0,42.0,0.218724176287651,10.931378364563,0.0,0.0,16.0254917144775,0.0,0.0,0.507466495037079,0.0,0.0,0.0,0.2,-1.23098039627075,18.1383056640625,0.0,0.548338115215302,0.0,-0.0900039821863174,0.0,0.0,22.6800003051758,0.253436774015427,1.5463,246.279190063477,0.0,10.3469390869141,0.32819864153862,-597.408630371094,1.0,3.0,0.0,6.49750089645386,-43.6799430847168,1.0,1.0,0.0,0.0,28.0,0.426359057426453,245.960983276367,0.0,0.0,0.294418752193451,2.0,6.0,2.0,239.032043457031,28.0,11.6217594146729,14.6925964355469,31.9720726013184,144.0,0.0,8.73405265808105,52.3251037597656,0.0,0.353066116571426,579.828918457031,6.49956655502319,1180.09997558594,-0.327805608510971,343.119934082031,0.0,23.2280941009521,4.34638118743896,832.31884765625,4.3900671005249,2.77875185012817,33.342903137207,0.0,5.80735492706299,11.9883060455322,20.1480541229248,1.82762670516968,0.651632845401764,0.59675395488739,0.0,13.3481740951538,1.57145118713379,0.0,0.970848202705383,0.0,450.681854248047,12.5559740066528,42.0,0.53082811832428,30.0,9.69756984710693,2.33999991416931,0.0,11.3358163833618,0.0,0.0,0.121322743594646,2.51230525970459,7.64509916305542,8.0,0.646933853626251,0.0,0.0,0.20412415266037,5.90492820739746,0.0,9.0,1.40566754341125,0.580769538879395,3.71394181251526,0.0,0.5,0.0,0.102062076330185,0.0,2.47297692298889,0.0,0.0,0.0,0.0,2.0,0.0,,0.0,0.0,3.0,0.0,2428.0,0.0,0.0,0.386000007390976,0.0,1.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0766792371869087,0.0,0.0,30.0,0.0830052196979523,0.0,12.0,0.492533504962921,0.0,0.0,0.0,0.0,0.0,0.0,1.1947568655014,1.55975115299225,0.0478622615337372,39.4400520324707,0.614285290241241,41.0832366943359,0.0,0.0,6.0,0.0710484832525253,53.6796188354492,149.03,4.73117160797119,0.0,0.0,30.0,55.6004219055176,6.77989387512207,0.0,0.0,50.1462745666504,1955.6884765625,12.0,0.0,0.0,8.36542320251465,0.0,1.0,2250.42944335938,0.865191280841827,-10.4029588699341,0.0,3080.43408203125,0.0361295826733112,0.135082826018333,1689.87255859375,1.0,0.0,1.0,4.0,2992.37060546875,0.113272249698639,96.0435333251953,0.0,2529.98168945312,0.0,0.0120431939139962,0.0,0.638088941574097,0.0,0.0,-0.274603754281998,0.0,0.0,0.0,0.112113937735558,182.90364074707,14.0,0.0,-0.258172333240509,0.0,1.48550200462341,3.0,0.0,84.2173767089844,0.0262050144374371,0.0,0.0,0.0,4.64250040054321,12.0,4.0,0.0,1.0,3.0,-1.24890005588531,0.0,0.0,0.0,742.0,0.0,144.0,15.0,0.0,384.287993431091,4.0,1.46677803993225,2.53132963180542,1.64263105392456,353.522888183594,1.66931140422821,0.0,-857.553649902344,0.0,0.0,0.0,0.0,-62.700626373291,0.0,8.0,0.0,100.5129,5.51379013061523,0.0,0.0
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,7.0,0.0,48.8911018371582,0.0,0.218476831912994,0.0,0.0,0.172089770436287,0.0,0.0,9.09090909090909,0.0,4.79289940828402,2.0,3.78698224852071,14.0052766799927,0.0,10.0,0.356101542711258,6.08364343643188,0.0,0.0,3.04182171821594,0.0,0.0,0.236934080719948,0.0,0.0,0.0,0.181818181818182,-0.158693268895149,11.0482149124146,0.0,0.556593537330627,0.0,-0.0174939073622227,0.0,0.0,9.09090900421143,0.102062076330185,2.2469,34.2914581298828,0.0,4.79289960861206,0.0721687823534012,-22.9676704406738,0.0,0.0,0.0,3.78698229789734,-2.5318922996521,0.0,0.0,0.0,0.0,9.0,0.213684946298599,0.0,0.0,0.0,0.103595890104771,0.0,2.0,0.0,110.438499450684,11.0,8.17500782012939,6.72839212417603,14.0050859451294,48.0,0.0,3.42871761322021,24.7147235870361,0.0,0.0,73.9692916870117,2.37220549583435,374.029998779297,-0.197723895311356,290.296142578125,0.0,5.49487543106079,1.09527039527893,194.434020996094,5.39664840698242,0.635743260383606,14.4437055587769,0.0,4.45943164825439,11.8500003814697,8.10444831848145,0.413724303245544,0.754510998725891,0.661741256713867,0.0,5.2876935005188,1.43201971054077,0.0,0.127752721309662,0.0,380.433898925781,4.47523307800293,22.0,0.0571946054697037,11.0,2.87701010704041,2.00999999046326,0.0,8.92845344543457,0.0,0.0,0.130058914422989,0.61237245798111,2.04485034942627,3.0,1.0,0.0,0.0,0.0,1.65869188308716,0.5,3.0,1.0,0.0,0.739859580993652,1.73832869529724,0.428571432828903,1.41421353816986,0.0,0.0,0.421097666025162,0.5,0.0,0.0,0.0,0.0,0.0,27.9599990844727,0.0,0.0,0.0,0.0,174.0,0.0,0.0,0.5,0.0,0.75,0.0,0.0,0.0,0.0,0.0,3.0,0.0320750139653683,0.0,0.0,11.0,0.0143443830311298,0.0,6.0,0.763065934181213,0.0,0.0,0.0,0.0,0.0,0.0,0.511084854602814,1.14639854431152,0.037966400384903,12.079963684082,0.785314083099365,12.2185316085815,0.0,0.0,2.0,0.0197748523205519,14.1909141540527,27.96,0.721687853336334,0.0,0.0,11.0,11.1632966995239,0.760310351848602,0.0,0.0,7.83092641830444,495.442016601562,6.0,0.0,0.0,0.953232765197754,0.0,0.0,518.685913085938,0.274535596370697,200.158401489258,0.0,597.084777832031,0.0,0.279443323612213,254.80632019043,1.0,0.0,0.0,0.0,465.837310791016,0.0,21.0989799499512,0.0,317.494873046875,0.0,0.0,0.0,0.0909542217850685,0.0,1.0,-0.0194039475172758,0.0,0.0,0.0,-0.00125383329577744,34.0985565185547,6.0,0.0,-0.0525638051331043,0.0,0.0,1.0,0.0,19.3415794372559,0.0175156276673079,0.0,0.0,0.0,0.0,6.0,5.0,0.0,0.0,0.0,1.07070004940033,0.0,0.0,0.0,120.0,0.0,48.0,6.0,2.0,138.108997344971,0.0,0.208842352032661,2.0658016204834,0.172654092311859,90.1377563476562,0.178267031908035,0.0,-60.3722991943359,0.0,0.0,0.0,0.0,-6.65527534484863,0.0,5.0,0.0,44.645,1.90128481388092,0.0,0.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,10.0,5.0,26.5088005065918,0.0,,0.0,0.0,,0.0,0.0,16.84375,5.0,6.48148148148148,0.0,3.16534777176177,15.9924840927124,0.0,40.0,,2.60102272033691,0.0,0.0,15.9185342788696,0.0,0.0,,0.0,0.0,0.0,0.0416666666666667,,,0.0,,0.0,,0.0,0.0,16.84375,0.168957859277725,1.988,,0.0,6.48148155212402,0.533011436462402,,0.0,0.0,0.0,3.16534781455994,,1.0,0.0,0.0,0.0,11.0,,,0.0,0.0,0.256984502077103,0.0,1.0,0.0,,22.0,10.0207033157349,11.0940160751343,16.0068874359131,120.0,0.0,6.34999465942383,40.0155143737793,0.0,,,4.93372344970703,834.070007324219,-0.386504948139191,,0.0,,3.44985365867615,,4.92051410675049,2.38159418106079,,0.0,5.45943164825439,11.9884796142578,16.0161437988281,1.62139940261841,,,0.0,10.3799180984497,,2.0,0.926616668701172,0.0,,10.0367803573608,34.0,0.529114484786987,24.0,8.61163425445557,2.33999991416931,0.0,,0.0,0.0,,1.96120929718018,7.13195848464966,6.0,,0.0,0.0,0.0,5.547278881073,0.0,7.0,0.0,0.62265956401825,4.11344289779663,0.0,0.5,0.0,0.0,0.0,2.80223941802979,0.0,0.0,0.0,0.0,5.0,0.0,127.449996948242,0.0,0.0,5.0,0.0,986.0,0.0,0.0,0.0280000008642673,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0618999414145947,0.0,0.0,24.0,0.11434417963028,0.0,17.0,,0.0,0.0,0.0,0.0,0.0,0.0,,8.56674385070801,,27.4212837219238,,26.6567363739014,0.0,0.0,1.0,,41.3134727478027,131.36,4.74640226364136,0.0,0.0,24.0,48.6331558227539,7.5570855140686,0.0,0.0,44.1858177185059,1322.07177734375,12.0,0.0,0.0,11.1309700012207,0.0,0.0,1593.6826171875,0.687337934970856,,0.0,2329.41552734375,0.0,,,1.0,0.0,5.0,1.0,2463.5390625,0.115376368165016,,0.0,2039.6943359375,0.0,0.0,0.0,0.730861186981201,0.0,0.0,-0.126953318715096,0.0,0.0,0.0,-0.251307457685471,,1.0,0.0,-0.146527543663979,0.0,2.4663667678833,7.0,12.0,,0.230812728404999,1.41714465618134,0.0,0.0,15.1241436004639,12.0,0.0,0.0,0.0,0.0,-2.92689990997314,2.0,0.0,0.0,368.0,0.0,120.0,9.0,0.0,292.157992362976,1.0,1.31305491924286,,1.70420050621033,,2.05662989616394,0.0,,0.0,0.0,0.0,0.0,,0.0,5.0,0.0,76.244,,0.0,0.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,10.0,6.0,0.0,83.1997985839844,0.0,1.66712784767151,0.0,0.0,0.342923402786255,0.0,0.0,13.44,0.0,2.22222222222222,0.0,0.45,5.15799999237061,0.0,72.0,0.0522207021713257,0.0,0.0,0.0,0.0,0.0,0.0,0.826937854290009,0.0,0.0,0.125,0.0,-1.50018227100372,6.56050825119019,0.0,0.419405698776245,0.894337594509125,-0.135170459747314,10.0,0.0,13.4399995803833,3.57286286354065,4.6182,418.753356933594,0.0,2.22222232818604,10.947527885437,-759.677795410156,0.0,0.0,0.0,0.449999988079071,-68.4490127563477,0.0,0.0,0.0,9.0,2.0,0.310833990573883,49.5890159606934,0.0,0.0,0.227750346064568,0.0,0.0,0.0,87.6369781494141,21.0,16.7201957702637,16.7471828460693,34.9779205322266,164.0,0.0,9.37359142303467,40.2019996643066,0.0,0.0696855634450912,158.985870361328,12.0342350006104,205.110000610352,-0.293300718069077,123.15291595459,0.0,15.9604272842407,15.3058862686157,223.416809082031,7.08480787277222,13.9175109863281,22.4285831451416,0.0,5.39231729507446,11.9985313415527,16.0773506164551,11.7746887207031,0.516901016235352,0.384889185428619,0.0,9.15470027923584,1.11512887477875,0.0,8.83083152770996,0.0,662.022033691406,11.5013885498047,21.0,5.95126962661743,25.0,14.3867511749268,1.35000002384186,0.0,2.64362859725952,0.0,0.0,0.125341817736626,4.49102544784546,13.2141017913818,1.0,0.930314421653748,0.0,0.0,0.644337594509125,11.3249454498291,0.0,1.0,0.0,5.66212558746338,8.67335605621338,0.0,0.333333343267441,0.0,2.2745189666748,0.0,5.88321208953857,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,604.0,0.0,0.125,3.7260000705719,0.0,0.5,0.0,0.0,0.941946685314178,0.0,0.0,1.0,3.82886695861816,21.1966533660889,0.0,25.0,11.9094018936157,0.0,0.0,0.173062115907669,0.0,0.0,0.0,0.0,0.0,0.0,0.313959151506424,20.239200592041,0.0315180346369743,98.9020080566406,0.23650985956192,44.8494644165039,0.0,0.0,0.0,0.254115641117096,116.025581359863,17.07,18.0511207580566,0.0,0.0,25.0,273.047332763672,39.6188278198242,0.0,0.0,258.300506591797,3548.76123046875,0.0,0.0,0.0,78.5701141357422,0.0,0.0,5266.41943359375,4.87904167175293,-465.305236816406,0.0,10314.2861328125,0.72766101360321,0.161628842353821,1290.96313476562,1.0,0.0,0.0,1.0,10821.19921875,6.60338497161865,118.617385864258,0.0,5272.8779296875,0.0,2.77818655967712,0.0,0.650667309761047,0.0,0.0,0.113576859235764,0.0,0.0,0.0,-0.149102911353111,30.5811653137207,1.0,0.0,-0.709297060966492,0.0,0.0,0.0,1.0,14.1053991317749,0.187556475400925,0.0,0.0,0.0,0.0,0.0,0.0,4.44149208068848,0.0,0.0,4.4987998008728,8.0,0.0,0.0,221.0,0.0,164.0,5.0,0.0,490.638987541199,1.0,20.1084079742432,7.71003532409668,44.4492645263672,588.458129882812,89.2619247436523,0.0,-1067.54626464844,0.0,0.0,0.0,0.0,-96.1887969970703,0.0,0.0,0.0,88.116,2.24975180625916,0.0,0.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,11.0,1.0,33.880500793457,0.0,0.642092764377594,0.0,0.0,0.179620355367661,0.0,0.0,17.8112,0.0,7.92,1.0,4.15879017013232,17.0856914520264,0.0,37.0,0.338847219944,8.92957592010498,0.0,0.0,17.8824920654297,0.0,0.0,0.447231948375702,0.0,0.0,0.0,0.12,-0.63964319229126,18.2153911590576,0.0,0.44837874174118,0.0,-0.052639689296484,0.0,0.0,17.8111991882324,0.206930264830589,3.8385,164.366775512695,0.0,7.92000007629395,0.435882389545441,-235.081802368164,0.0,0.0,0.0,4.15879011154175,-19.3461494445801,0.0,0.0,1.0,0.0,22.0,0.443264305591583,53.9467506408691,0.0,0.0,,0.0,3.0,1.0,203.153442382812,23.0,,12.3153247833252,,120.0,0.0,6.96616077423096,44.2943077087402,0.0,0.0889866128563881,290.555541992188,5.13476133346558,938.059997558594,,335.107055664062,0.0,12.223705291748,3.50165772438049,479.279144287109,,2.35384774208069,20.163330078125,0.0,5.52356195449829,,16.3969764709473,1.60738503932953,0.97254204750061,0.570821166038513,0.0,11.0585508346558,1.46246421337128,0.0,0.771543741226196,0.0,552.287719726562,10.0904054641724,36.0,0.409838229417801,25.0,8.27890110015869,2.67000007629395,0.0,14.3014430999756,0.0,0.0,0.143894895911217,1.59929239749908,6.83906745910645,5.0,0.91101336479187,0.0,0.0,0.0,5.78041744232178,0.0,3.0,1.0,0.423946142196655,3.55745267868042,1.4901704788208,0.454545468091965,0.577350258827209,0.0,0.0,2.48789691925049,1.49918401241302,0.0,0.0,0.0,1.0,0.0,75.5999984741211,0.0,1.0,1.0,0.0,1204.0,0.0,0.0,6.9210000038147,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,3.0,0.0726673752069473,0.0,0.0,25.0,0.118647456169128,0.0,12.0,0.552768051624298,0.0,0.0,0.0,0.0,0.0,0.0,0.790583789348602,0.0277888905256987,0.033259954303503,26.4033718109131,0.923161268234253,27.2975673675537,0.0,0.0,3.0,0.0352500155568123,38.4323196411133,87.28,3.67789196968079,0.0,0.0,25.0,41.7340431213379,5.69190645217896,0.0,0.0,37.8409767150879,1460.64099121094,12.0,0.0,0.0,8.2508716583252,0.0,0.0,1714.18090820312,0.610982358455658,63.9796295166016,0.0,2375.431640625,0.0,0.200345665216446,867.052856445312,1.0,0.0,0.0,2.0,2406.98168945312,0.0827620327472687,52.0753211975098,0.0,1914.26245117188,0.0,0.0,0.0,0.255127787590027,0.0,0.0,-0.0238393116742373,0.0,0.0,0.0,-0.134345144033432,106.336296081543,13.0,0.0,-0.0303812120109797,0.0,0.595275402069092,5.0,0.0,58.0759391784668,0.0746041536331177,0.0,0.0,0.0,6.72347736358643,12.0,2.0,0.0,3.0,2.0,0.166700005531311,0.0,0.0,0.0,432.0,1.0,120.0,10.0,1.0,294.204993247986,3.0,1.13458657264709,9.52267456054688,1.42490601539612,271.127410888672,1.6287670135498,0.0,-387.773742675781,0.0,0.0,0.0,0.0,-31.9119930267334,0.0,7.0,0.0,90.6437,3.2718551158905,0.0,0.0
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.0,10.0,1.0,73.7997970581055,0.0,0.867755889892578,5.0,0.0,0.161102265119553,0.0,0.0,16.0555555555556,0.0,6.9632,0.0,5.26748971193416,26.9245548248291,0.0,24.0,0.341984689235687,4.92238664627075,0.0,0.0,8.35253810882568,0.0,3.0,0.277304291725159,0.0,1.68811810016632,0.0,0.333333333333333,-0.387333482503891,17.5004444122314,0.0,0.401991903781891,0.0,-0.0448790304362774,0.0,0.0,16.0555553436279,0.0680413842201233,2.2385,93.0233383178711,0.0,6.96320009231567,0.184195280075073,-129.93327331543,1.0,1.0,0.0,5.26748991012573,-15.0549325942993,0.0,0.0,5.0,1.0,7.0,0.266637057065964,86.2887802124023,0.0,0.0,0.284284740686417,0.0,6.0,0.0,242.432495117188,18.0,9.26693534851074,11.6170816421509,15.9987077713013,86.0,0.0,6.26211738586426,43.4754447937012,0.0,0.148982986807823,338.625213623047,5.4100022315979,1294.03002929688,-0.35090696811676,418.574890136719,0.0,9.53490543365479,3.12628388404846,584.657592773438,4.34328508377075,1.66597950458527,16.462610244751,0.0,5.16992521286011,11.9961862564087,13.7591485977173,1.07921051979065,0.975522100925446,0.645513236522675,0.0,8.32620429992676,1.31414222717285,0.0,0.459984123706818,0.0,492.896697998047,8.04465103149414,40.0,0.250452399253845,18.0,5.83364200592041,2.77999997138977,0.0,13.8133277893066,0.0,0.0,0.189398601651192,2.03019595146179,3.32828211784363,2.0,0.851016998291016,0.0,0.0,0.20412415266037,2.62179136276245,0.982593178749084,3.0,0.0,0.814774572849274,1.36887848377228,5.74553537368774,0.5,0.0,0.20412415266037,0.0,0.805052697658539,4.08059597015381,0.0,1.4622209072113,0.0,0.0,0.0,46.5299987792969,0.0,0.0,1.0,0.0,705.0,0.0,0.0,2.58999991416931,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0240562614053488,0.0,0.0,18.0,0.0579334497451782,0.0,6.0,0.722695708274841,0.0,0.0,0.0,0.0,0.0,0.0,1.00944793224335,4.6470422744751,0.0284237265586853,20.3234062194824,0.142951935529709,19.3283672332764,0.0,0.0,6.0,0.0495847910642624,27.434928894043,49.36,4.08338117599487,0.0,0.0,18.0,27.3209190368652,3.41538190841675,0.0,0.0,17.6604595184326,985.068664550781,6.0,0.0,1.0,3.67450094223022,0.0,0.0,1079.22595214844,1.37268006801605,257.964263916016,0.0,1394.06860351562,0.176776692271233,0.247099101543427,808.995544433594,1.0,0.0,1.0,1.0,1252.08801269531,0.144213959574699,42.4558944702148,0.0,877.153076171875,0.0,0.0322748608887196,0.0,0.331906646490097,0.0,0.0,-0.169066414237022,0.0,0.0,0.0,0.0174490232020617,104.672866821289,4.0,0.0,0.010251346975565,0.0,0.5,3.0,2.0,53.3778762817383,0.000887386791873723,0.333333343267441,0.0,0.0,1.68811810016632,6.0,10.0,1.05076396465302,2.0,0.0,2.15569996833801,0.0,0.0,0.0,290.0,0.0,86.0,9.0,4.0,228.161993980408,1.0,1.70910513401031,0.752969920635223,1.47411918640137,160.610626220703,1.23479688167572,0.0,-224.337936401367,0.0,0.0,0.0,3.0,-25.9932823181152,0.0,3.0,0.0,70.1195,2.81936144828796,0.0,0.0
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0,8.0,1.0,71.2730026245117,0.0,0.149968490004539,0.0,0.0,0.208202764391899,0.0,0.0,12.0554016620499,0.0,4.59183673469388,0.0,1.96,11.0948629379272,0.0,31.0,0.334512710571289,6.63059282302856,0.0,0.0,17.832727432251,0.0,0.0,0.418070822954178,0.0,0.0,0.0,0.0,-0.512353897094727,12.0485982894897,0.0,0.533125162124634,0.0,-0.0719110146164894,0.0,0.0,12.055401802063,0.188411757349968,2.0442,81.311767578125,0.0,4.59183692932129,0.421664476394653,-99.6491546630859,0.0,0.0,0.0,1.96000003814697,-13.9861764907837,0.0,0.0,0.0,0.0,17.0,0.314719349145889,93.362434387207,0.0,0.0,0.195505529642105,0.0,0.0,0.0,113.181045532227,17.0,10.0913963317871,8.93529891967773,15.9959230422974,94.0,0.0,5.26230764389038,33.3451385498047,0.0,0.211699768900871,138.705581665039,4.00885343551636,512.030029296875,-0.302582800388336,256.638580322266,0.0,8.86391639709473,2.94919228553772,314.515563964844,5.52396297454834,2.11701822280884,20.0989723205566,0.0,5.08746290206909,11.8500003814697,11.9911994934082,1.51151514053345,0.814218044281006,0.548050999641418,0.0,8.18154048919678,1.39589548110962,0.0,0.826553225517273,0.0,347.650970458984,7.57633304595947,26.0,0.472833603620529,19.0,6.79351997375488,2.67000007629395,0.0,9.3900785446167,0.0,0.0,0.158551320433617,1.21790635585785,5.83452558517456,3.0,0.788300216197968,0.0,0.0,0.0,5.05256223678589,0.0,3.0,0.0,0.425380796194077,3.33814358711243,0.0,0.5,0.0,0.0,0.0,2.21820974349976,0.0,0.0,0.0,0.0,1.0,0.0,60.1599998474121,0.0,0.0,0.0,0.0,452.0,0.0,0.0,0.298000007867813,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0674590393900871,0.0,0.0,19.0,0.114565081894398,1.0,12.0,0.581929206848145,0.0,0.0,0.0,0.0,0.0,0.0,0.713165521621704,0.0900600105524063,0.0455745160579681,18.9089260101318,0.862616956233978,19.8303699493408,0.0,0.0,0.0,0.0124469650909305,29.660737991333,60.16,3.28457951545715,0.0,0.0,19.0,33.9891052246094,5.63991785049438,0.0,0.0,29.6532897949219,1161.82775878906,12.0,0.0,0.0,9.08463096618652,0.0,0.0,1406.08703613281,0.486962258815765,72.2637405395508,0.0,2061.103515625,0.0,0.246772617101669,540.470520019531,1.0,0.0,0.0,2.0,2140.14892578125,0.100592233240604,51.8126945495605,0.0,1607.01538085938,0.0,0.0,0.0,0.264831691980362,0.0,0.0,-0.0788714662194252,0.0,0.0,0.0,-0.00414506532251835,40.9210968017578,10.0,0.0,0.00671388627961278,0.0,0.200000002980232,5.0,0.0,25.3399143218994,-0.147704586386681,0.0,0.0,0.0,10.4148330688477,12.0,0.0,0.0,4.0,0.0,0.30009999871254,0.0,0.0,0.0,224.0,0.0,94.0,7.0,0.0,214.158994674683,2.0,1.05785858631134,5.16758584976196,1.49037802219391,184.37483215332,1.90745329856873,0.0,-225.954940795898,0.0,0.0,0.0,0.0,-31.7137222290039,0.0,7.0,0.0,64.1614,2.50855159759521,0.0,0.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,,5.0,0.0,43.8017997741699,,0.22424179315567,0.0,0.0,0.304972022771835,,,7.11111111111111,0.0,2.72222222222222,,1.70414201183432,13.118483543396,,10.0,0.248765200376511,1.65096366405487,0.0,,5.85380077362061,0.0,0.0,0.216361030936241,0.0,0.0,0.0,0.0,-0.0943734273314476,7.47280597686768,,0.498227447271347,0.0,-0.0108650019392371,0.0,,7.11111116409302,0.0680413842201233,2.6118,25.1154079437256,0.0,2.72222232818604,0.20412415266037,-10.954963684082,0.0,0.0,0.0,1.70414197444916,-1.26122045516968,0.0,,3.0,0.0,6.0,0.28251713514328,0.0,,,0.0986799597740173,0.0,0.0,0.0,90.9656066894531,9.0,8.47796726226807,6.23205089569092,12.1500968933105,42.0,,3.23803377151489,23.841516494751,0.0,0.0,39.6778297424316,2.58771324157715,369.0,-0.201537132263184,266.990997314453,,3.19470405578613,1.66241073608398,116.457458496094,6.00395488739014,0.891346037387848,9.37670040130615,,4.16992521286011,11.8500003814697,6.85337114334106,0.562731385231018,0.515122056007385,0.570426285266876,,4.19837713241577,1.35117089748383,0.0,0.186004236340523,,340.706634521484,3.87279200553894,21.0,0.0240562614053488,9.0,2.86036610603333,2.45000004768372,,4.96956729888916,0.0,,0.142807096242905,0.760079681873322,1.81676292419434,0.0,1.0,0.0,,0.0,1.33160018920898,0.766309440135956,0.0,0.0,0.16666667163372,0.504473328590393,3.47938084602356,0.400000005960464,0.0,0.0,0.0,0.0680413842201233,4.44149208068848,,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,84.0,0.0,0.0,3.25799989700317,,0.666666686534882,0.0,,0.0,0.0,,0.0,0.0240562614053488,0.0,,9.0,0.0721687823534012,0.0,6.0,0.783638954162598,0.0,0.0,,0.0,0.0,,0.341811537742615,7.52185487747192,0.0275213308632374,9.0,2.18615651130676,9.0,0.0,0.0,0.0,0.0300077088177204,12.0,0.0,1.47827804088593,0.0,,9.0,10.0,1.55802857875824,,,4.0,487.7451171875,6.0,,0.0,2.07593297958374,,,525.672973632812,0.455341815948486,193.275360107422,,663.194458007812,0.0,0.134284555912018,148.611114501953,1.0,0.0,,0.0,510.820190429688,0.0833333358168602,13.0784788131714,0.0,182.159240722656,,0.0,0.0,0.00474509876221418,0.0,,-0.000931941729504615,,0.0,0.0,-0.00120459171012044,22.9635448455811,3.0,,-0.00050750479567796,,0.0,3.0,0.0,12.9510593414307,-0.000665234925691038,0.0,,,1.65096366405487,6.0,0.0,0.0,3.0,0.0,2.74259996414185,0.0,,,67.0,0.0,42.0,4.0,3.0,108.098997116089,,0.790402293205261,1.68922734260559,0.711787641048431,73.7156372070312,0.838514804840088,,-32.1536521911621,0.0,,,0.0,-3.70177817344666,,3.0,,40.653,2.27899670600891,,
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,1.0,8.0,2.0,48.5611991882324,0.0,0.963485360145569,3.0,0.0,0.240910887718201,0.0,,13.0,0.0,7.40816326530612,2.0,6.12244897959184,16.4764842987061,,14.0,0.236376911401749,1.10520946979523,0.0,0.0,2.24957680702209,0.0,0.0,0.389571696519852,0.0,0.0,0.0,0.5,-0.546645402908325,8.71249961853027,0.0,0.549573838710785,0.0,-0.0844404622912407,1.0,,13.0,0.0,0.5034,63.1240577697754,0.0,7.40816307067871,0.0,-88.5754165649414,0.0,0.0,0.0,6.12244892120361,-13.6822690963745,0.0,0.0,4.0,0.0,6.0,0.410268217325211,83.9563827514648,0.0,0.0,0.236433953046799,0.0,6.0,0.0,98.9104461669922,13.0,8.1015739440918,7.97688007354736,34.9693794250488,52.0,0.0,4.23143148422241,26.4475154876709,0.0,0.208569094538689,138.790725708008,2.76144790649414,420.070007324219,-0.391412168741226,245.718811035156,,6.08107137680054,1.27335560321808,344.791625976562,3.47288584709167,0.710170149803162,15.1069355010986,0.0,4.70043992996216,11.9985628128052,10.2675848007202,0.379287779331207,0.724390864372253,0.537612915039062,,6.11259078979492,1.49745488166809,1.0,0.136762395501137,0.0,318.578704833984,4.91738939285278,25.0,0.0630376115441322,12.0,3.11628842353821,1.35000002384186,0.0,5.65007781982422,0.0,,0.168458580970764,0.810617208480835,2.16864395141602,6.0,0.79143089056015,0.0,0.0,0.0,1.47248339653015,0.0,6.0,0.333333343267441,0.117851130664349,0.434195280075073,0.685006737709045,0.5,1.41421353816986,0.0,0.0,0.227670907974243,1.0,,0.0,,2.0,0.0,85.4899978637695,0.0,0.0,2.0,2.0,278.0,0.0,0.0,0.168999999761581,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,12.0,0.0,0.0,0.0,0.610428333282471,0.0,0.0,0.0,1.0,0.0,0.0,0.856550455093384,0.175142243504524,0.0375294871628284,24.1161251068115,0.317867696285248,16.1941165924072,0.0,0.0,6.0,0.110586561262608,19.3010482788086,85.49,1.2831118106842,0.0,0.0,12.0,19.9023017883301,1.73998725414276,,0.0,19.8262481689453,529.622985839844,0.0,0.0,0.0,2.13864016532898,0.0,0.0,543.305541992188,0.298006236553192,88.9025421142578,0.0,607.516662597656,0.0,0.278909027576447,564.835571289062,1.0,0.0,2.0,1.0,573.628784179688,0.0141421351581812,49.0971870422363,0.0,512.704895019531,,0.0,0.0,0.351063847541809,0.0,1.0,-0.189451888203621,0.0,0.0,0.0,0.063002422451973,39.4638290405273,0.0,0.0,-0.0110470522195101,,0.646330416202545,0.0,1.0,19.3252124786377,-0.148000985383987,0.0,0.0,0.0,0.333333343267441,0.0,13.0,0.0,0.0,0.0,0.418500006198883,0.0,0.0,0.0,144.0,0.0,52.0,7.0,1.0,197.536995887756,1.0,0.297833114862442,5.69513988494873,0.323069870471954,156.816284179688,0.30470472574234,,-220.0439453125,0.0,0.0,0.0,3.0,-33.9902496337891,0.0,0.0,0.0,49.8326,2.09893584251404,0.0,0.0
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,0.0,10.0,5.0,83.6788024902344,0.0,0.821899116039276,0.0,0.0,0.31607061624527,0.0,0.0,15.5232,4.0,5.25,0.0,2.25921521997622,17.2208976745605,0.0,44.0,0.214496731758118,4.299147605896,0.0,0.0,18.8937854766846,0.0,0.0,0.387560039758682,0.0,2.7494592666626,0.0,0.0,-0.914884269237518,12.7228164672852,0.0,0.557450413703918,0.0680413842201233,-0.110578931868076,0.0,0.0,15.5232000350952,0.410886287689209,1.3205,114.427322387695,0.0,5.25,1.04570031166077,-270.1201171875,0.0,0.0,0.0,2.25921511650085,-32.6484909057617,1.0,0.0,1.0,1.0,9.0,0.383775413036346,277.6171875,0.0,0.0,0.13341398537159,0.0,0.0,0.0,180.8232421875,22.0,11.6300706863403,11.4452810287476,16.0007972717285,130.0,0.0,6.85290288925171,42.3071022033691,0.0,0.510917723178864,426.856048583984,5.89342260360718,1059.06005859375,-0.385860592126846,332.781280517578,0.0,21.445011138916,4.49941635131836,785.572143554688,5.07128524780273,3.52325654029846,39.4667091369629,0.0,5.45943164825439,11.9961776733398,15.645899772644,2.6401481628418,0.662061035633087,0.483411937952042,0.0,10.4045028686523,1.42463779449463,1.0,1.69437479972839,0.0,265.752471923828,10.5139799118042,36.0,1.11082172393799,25.0,9.47815322875977,2.55999994277954,0.0,7.87960863113403,0.0,0.0,0.0923461243510246,2.37328267097473,7.93161392211914,6.0,0.489082276821136,0.0,0.0,0.144337564706802,6.97484397888184,0.0,6.0,0.0,0.767676472663879,5.46465110778809,0.0,0.5,0.0,0.0481125228106976,0.0,4.23166036605835,0.0,0.0,0.0,0.0,5.0,0.0,110.379997253418,0.0,0.0,5.0,1.0,912.0,0.0,0.0,0.753000020980835,0.0,1.0,0.0,1.0,0.0510310381650925,0.0,0.0,1.0,0.20584724843502,0.0,0.0,25.0,0.373236387968063,0.0,12.0,0.61243999004364,0.0,0.0,0.0,0.0,0.0,0.0,1.44574165344238,1.09662783145905,0.072633258998394,26.6468143463135,1.89375483989716,27.3246440887451,0.0,0.0,0.0,0.06460040807724,44.6492881774902,110.38,5.791907787323,0.0,0.0,25.0,52.0792541503906,9.40066242218018,0.0,0.0,42.7558479309082,1566.45446777344,12.0,0.0,0.0,14.7481441497803,0.0,0.0,1968.73278808594,1.08019459247589,122.192924499512,0.0,3110.509765625,0.0645497217774391,0.163337752223015,1282.69250488281,1.0,0.0,5.0,0.0,3216.9697265625,0.216936945915222,99.5519409179688,0.0,2634.70703125,0.0,0.0161374304443598,0.0,0.488663256168365,0.0,0.0,-0.118472687900066,0.0,0.0,0.0,-0.262093782424927,80.2334747314453,9.0,0.0,0.176053449511528,0.0,1.60495579242706,8.0,1.0,41.4676895141602,0.121241338551044,1.12116694450378,0.0,0.0,12.7888317108154,12.0,0.0,3.33070135116577,3.0,0.0,-1.04719996452332,2.0,0.0,0.0,364.0,0.0,130.0,9.0,0.0,288.169992446899,0.0,2.13801145553589,4.36327028274536,3.3087306022644,210.588363647461,4.35941314697266,0.0,-497.120361328125,0.0,0.0,0.0,2.0,-60.0852355957031,0.0,4.0,0.0,75.535,4.02130842208862,0.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,0.0,18.589599609375,0.0,0.395966619253159,2.0,0.0,0.283678025007248,0.0,0.0,3.0,0.0,2.0,0.0,0.0,6.75603485107422,0.0,0.0,0.155498325824738,0.0,0.0,0.0,0.0,0.0,0.0,0.420265972614288,0.0,0.0,0.0,0.0,-0.0812300369143486,2.25419640541077,0.0,0.58412903547287,0.0,-0.0465219989418983,1.0,0.0,3.0,0.0,1.4012,40.5716857910156,0.0,2.0,0.0,-7.84179496765137,0.0,0.0,0.0,0.0,-4.49114608764648,0.0,0.0,2.0,0.0,0.0,0.499927848577499,0.0,0.0,0.0,0.0830138474702835,0.0,0.0,0.0,55.9664306640625,3.0,6.99242544174194,3.67106771469116,78.9185180664062,6.0,0.0,2.09583687782288,9.90396499633789,0.0,0.0,10.8173294067383,1.38873016834259,43.0099983215332,-0.196960434317589,180.126754760742,0.0,1.7361147403717,0.0,34.8153419494629,5.42599678039551,0.0,5.58764791488647,0.0,2.58496260643005,11.9989070892334,2.70710682868958,0.0,0.7523393034935,0.738964915275574,0.0,1.41421353816986,1.82302176952362,0.0,0.0,0.0,310.705841064453,0.70710676908493,8.0,0.0,2.0,0.0,1.57000005245209,0.0,1.21876382827759,0.0,1.0,0.234540984034538,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.73599994182587,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.579734027385712,0.0,0.0,0.0,0.0,0.0,0.0,0.112052418291569,1.54132223129272,0.0179837234318256,46.2580909729004,6.11727333068848,7.65267562866211,0.0,0.0,0.0,0.17565755546093,6.65267562866211,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,111.527198791504,0.0,0.0,0.0,0.0,0.0,0.0,78.1987609863281,0.0,49.5476608276367,0.0,31.3256549835205,0.0,0.74269026517868,60.0539894104004,1.0,0.0,0.0,0.0,0.0,0.0,20.0423049926758,0.0,0.0,0.0,0.0,0.0,0.0293095912784338,0.0,0.0,-0.0118375355377793,0.0,0.0,0.0,-0.00281726010143757,4.07795095443726,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5151549577713,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.24150002002716,0.0,0.0,0.0,6.0,0.0,6.0,1.0,1.0,103.925998687744,0.0,0.0,63.0193099975586,0.0,130.579086303711,0.0,0.0,-25.2386474609375,0.0,0.0,0.0,1.0,-14.4546566009521,0.0,0.0,0.0,19.468,0.639465928077698,0.0,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,9.0,0.0,67.0721969604492,0.0,0.627718448638916,3.0,0.0,0.368640273809433,0.0,0.0,15.0588235294118,0.0,7.43801652892562,1.0,5.0176,21.7128982543945,0.0,22.0,0.185123160481453,3.96540641784668,0.0,0.0,5.91147565841675,0.0,0.0,0.323718845844269,0.0,0.0,0.0,0.352941176470588,-0.421984761953354,12.2612028121948,0.0,0.472849994897842,0.0,-0.0428752042353153,0.0,0.0,15.0588235855103,0.0833333358168602,2.5858,81.9779052734375,0.0,7.43801641464233,0.117851130664349,-106.86255645752,0.0,0.0,0.0,5.01760005950928,-10.857629776001,0.0,0.0,2.0,0.0,13.0,0.491337865591049,49.8246955871582,0.0,0.0,0.367573499679565,0.0,6.0,0.0,171.260055541992,17.0,8.83086967468262,9.91417217254639,16.0170001983643,78.0,0.0,5.08764410018921,34.1031036376953,0.0,0.0990102663636208,223.246597290039,3.58656692504883,689.059997558594,-0.340137511491776,340.323303222656,0.0,7.67158555984497,1.79579615592957,443.629516601562,3.15487551689148,1.07923436164856,15.2447652816772,0.0,5.08746290206909,11.9989995956421,12.8364992141724,0.688663840293884,0.775420188903809,0.482899814844131,0.0,8.04091262817383,1.4470876455307,1.0,0.304850846529007,0.0,453.402862548828,7.03268384933472,31.0,0.15500682592392,17.0,5.130539894104,2.00999999046326,0.0,7.11351108551025,0.0,0.0,0.281941384077072,1.21298611164093,3.62277698516846,6.0,0.900989711284637,0.0,0.0,0.0,2.73376631736755,0.595275402069092,6.0,0.0,0.25,1.61946988105774,2.27924919128418,0.444444447755814,1.0,0.0,0.0,1.0665534734726,3.67871379852295,0.0,0.0,0.0,0.0,0.0,68.1999969482422,0.0,0.0,0.0,0.0,546.0,0.333333343267441,0.0,1.69500005245209,0.0,0.800000011920929,0.0,2.0,0.0,0.0,0.0,2.0,0.0277777779847383,0.0,0.0,17.0,0.0226804614067078,0.0,6.0,0.676281154155731,0.0,0.0,0.0,0.0,0.0,0.0,0.881568431854248,0.678481698036194,0.0302939806133509,20.8178520202637,0.895534336566925,19.9062843322754,0.0,0.0,6.0,0.0511955060064793,26.7597885131836,68.2,2.31178212165833,0.0,0.0,17.0,27.036413192749,2.93033885955811,0.0,0.0,24.0400447845459,776.541748046875,6.0,0.0,0.0,3.75760746002197,0.0,0.0,854.248291015625,0.490821182727814,177.419052124023,0.0,1086.45166015625,0.0,0.26088547706604,655.98388671875,1.0,0.0,0.0,1.0,1051.31408691406,0.0305555555969477,36.8207511901855,0.0,920.039855957031,0.0,0.0,0.0,0.459387540817261,0.0,1.0,-0.305740475654602,0.0,0.0,0.0,0.128591746091843,71.8995895385742,6.0,0.0,-0.0389895476400852,0.0,0.25,2.0,1.0,39.4554328918457,-0.0879008546471596,0.977846026420593,0.0,0.0,2.52506470680237,6.0,7.0,0.0,0.0,0.0,0.82370001077652,0.0,0.0,0.0,234.0,0.0,78.0,8.0,3.0,224.130994796753,2.0,0.560572743415833,2.66727018356323,0.598572313785553,162.904251098633,0.641880691051483,0.0,-212.354354858398,0.0,0.0,0.0,0.0,-21.575984954834,0.0,4.0,0.0,61.788,4.51997327804565,0.0,0.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,2.0,0.0,18.8031997680664,0.0,0.287401109933853,0.0,0.0,0.384772956371307,0.0,0.0,3.2,0.0,1.44,0.0,0.64,8.47524166107178,0.0,0.0,0.142794892191887,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.249850869178772,0.0,0.0,0.0,0.0,-0.105158373713493,3.14097738265991,0.0,0.738163769245148,0.176776692271233,-0.0440099202096462,0.0,0.0,3.20000004768372,0.0,1.2796,19.0161647796631,0.0,1.44000005722046,0.0,-8.00361061096191,0.0,1.0,0.0,0.639999985694885,-3.34959769248962,1.0,0.0,1.0,0.0,3.0,0.363595217466354,28.1086387634277,0.0,0.0,0.0796170309185982,0.0,0.0,0.0,57.0938949584961,5.0,5.96626329421997,2.97716236114502,15.9974174499512,20.0,0.0,1.76595902442932,11.8427581787109,0.0,0.101887002587318,24.0299396514893,1.03125095367432,101.01000213623,-0.376168370246887,206.951538085938,0.0,3.06421804428101,0.594819009304047,87.1027069091797,5.1578631401062,0.340206921100616,11.107048034668,0.0,3.32192802429199,11.9969358444214,3.5355339050293,0.0,0.343233495950699,0.58813202381134,0.0,2.5,1.68989098072052,0.0,0.0,0.0,247.771881103516,1.76776695251465,11.0,0.0,5.0,1.25,1.78999996185303,0.0,1.64501309394836,0.0,0.0,0.210752800107002,0.0,0.883883476257324,0.0,0.898113012313843,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.1400003433228,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.757000029087067,0.0,0.0,0.0,1.0,0.0680413842201233,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,5.0,0.750149130821228,0.0,0.0,0.0,0.0,0.0,0.0,0.315726190805435,0.233965694904327,0.0402603559195995,5.77446889877319,6.21948623657227,5.66418409347534,0.0,0.0,0.0,0.091500535607338,5.66418409347534,13.14,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,156.441818237305,0.0,0.0,0.0,0.0,0.0,0.0,156.167953491211,0.0,138.022537231445,0.0,155.737380981445,0.0,0.838823616504669,116.11385345459,1.0,0.0,0.0,0.0,0.0,0.0,23.2485275268555,0.0,0.0,0.0,0.0,0.0,0.147537589073181,0.0,0.0,-0.0772636160254478,0.0,0.0,0.0,0.0034948168322444,6.52058362960815,1.0,0.0,0.0,0.0,0.0,0.0,1.0,2.80822324752808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.483700007200241,0.0,0.0,0.0,20.0,0.0,20.0,1.0,0.0,64.0429983139038,0.0,0.0,23.5781898498535,0.0,68.9289855957031,0.0,0.0,-29.0111484527588,0.0,0.0,0.0,2.0,-12.1414794921875,0.0,0.0,0.0,18.708,1.20856308937073,0.0,0.0
-InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.0,8.0,1.0,66.0325012207031,0.0,0.775377988815308,2.0,0.0,0.310009598731995,0.0,0.0,13.9591836734694,0.0,5.41311134235172,0.0,2.3801652892562,20.8464832305908,0.0,33.0,0.218384519219398,2.85294985771179,0.0,0.0,13.104603767395,0.0,0.0,0.398821204900742,0.0,0.0,0.0,0.0952380952380952,-0.772634506225586,11.8418626785278,0.0,0.518575429916382,0.117851130664349,-0.0967830196022987,0.0,0.0,13.9591836929321,0.267583131790161,0.113599999999999,106.828216552734,0.0,5.41311120986938,0.465643167495728,-206.957824707031,1.0,2.0,0.0,2.38016533851624,-25.9242916107178,2.0,0.0,2.0,0.0,12.0,0.425399035215378,186.127517700195,0.0,0.0,0.274925321340561,0.0,2.0,0.0,161.031707763672,19.0,10.3457908630371,10.5109281539917,15.9989337921143,104.0,0.0,6.40174627304077,35.9915161132812,0.0,0.359630674123764,311.966003417969,5.02127742767334,747.059997558594,-0.350033432245255,311.141204833984,0.0,11.6196622848511,3.96054220199585,602.7724609375,4.42032718658447,2.92418360710144,22.4512042999268,0.0,5.24792766571045,11.8500003814697,13.568549156189,2.10946846008301,0.840733528137207,0.448258966207504,0.0,9.1133918762207,1.39223337173462,1.0,1.3489054441452,0.0,331.424346923828,8.4211950302124,31.0,0.784079134464264,21.0,7.42805814743042,2.23000001907349,0.0,7.39539337158203,0.0,0.0,0.141862466931343,1.43403172492981,6.33482837677002,4.0,0.640369355678558,0.0,0.0,0.0,5.03627824783325,0.0,6.0,0.0,0.500147879123688,3.9440438747406,1.4938952922821,0.5,0.0,0.0,0.0,2.76206827163696,1.56385934352875,0.0,0.0,0.0,0.0,0.0,76.0699996948242,0.0,0.0,1.0,0.0,629.0,0.5,0.0,1.74300003051758,0.0,1.0,0.0,2.0,0.0294627826660872,0.0,0.0,3.0,0.0843168050050735,0.0,0.0,21.0,0.150603219866753,0.0,11.0,0.601178824901581,0.0,0.0,0.0,0.0,0.0,0.0,1.16466093063354,6.59513759613037,0.0433796234428883,23.2323341369629,0.21414640545845,23.8232002258301,0.0,0.0,2.0,0.0654777064919472,35.8704147338867,80.59,3.77826809883118,0.0,0.0,21.0,37.649845123291,6.12174844741821,0.0,0.0,36.2536315917969,1178.34790039062,6.0,0.0,0.0,8.81991004943848,0.0,0.0,1431.09228515625,0.631383061408997,104.73055267334,0.0,2114.08203125,0.0,0.180604815483093,1002.65087890625,1.0,0.0,1.0,2.0,2173.54614257812,0.134253546595573,72.5414352416992,0.0,1778.82543945312,0.0,0.0,0.0,0.780692458152771,0.0,0.0,-0.361610144376755,0.0,0.0,0.0,0.0200838837772608,68.6225967407227,6.0,0.0,-0.372177600860596,0.0,0.944940805435181,4.0,0.0,35.7298698425293,0.454792648553848,0.889682471752167,0.0,0.0,8.85754203796387,6.0,2.0,0.0,1.0,1.0,-2.56809997558594,1.0,0.0,0.0,256.0,0.0,104.0,7.0,1.0,250.144993782043,2.0,1.52322900295258,0.88831490278244,2.21436309814453,206.410659790039,2.82544016838074,0.0,-399.87841796875,0.0,0.0,0.0,2.0,-50.0902290344238,0.0,2.0,0.0,65.022,3.67109107971191,0.0,0.0
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.0,10.0,3.0,57.1469993591309,0.0,0.895008087158203,0.0,0.0,0.161461070179939,0.0,0.0,12.4567474048443,0.0,6.07438016528926,2.0,3.76923076923077,17.7181053161621,0.0,20.0,0.329349189996719,6.93297576904297,0.0,0.0,7.89757919311523,0.0,0.0,0.299303561449051,0.0,0.0,0.0,0.117647058823529,-0.440818876028061,13.5456790924072,0.0,0.512589752674103,0.0,-0.0478627569973469,0.0,0.0,12.4567470550537,0.170103460550308,2.4918,73.0170745849609,0.0,6.07438039779663,0.256364077329636,-107.540672302246,0.0,1.0,0.0,3.76923084259033,-11.6764345169067,1.0,0.0,1.0,0.0,8.0,0.345432817935944,60.9665336608887,0.0,0.0,0.112328507006168,0.0,2.0,1.0,170.939529418945,16.0,9.29199504852295,8.92744255065918,14.0094022750854,78.0,0.0,5.30963277816772,34.8618965148926,0.0,0.123434118926525,251.762359619141,3.80571627616882,784.049987792969,-0.313738375902176,346.087738037109,0.0,13.8243103027344,2.52325201034546,509.723358154297,5.40272903442383,1.60636961460114,27.9889888763428,0.0,5.0,11.994402885437,11.3804693222046,1.03550899028778,0.835235416889191,0.552019000053406,0.0,7.75402021408081,1.41004157066345,2.0,0.420228838920593,0.0,432.953094482422,6.73697376251221,31.0,0.175596728920937,17.0,5.2795991897583,2.11999988555908,0.0,10.4635715484619,0.0,0.0,0.127654105424881,0.89516818523407,4.08253812789917,4.0,0.876565873622894,0.0,0.0,0.0,3.06923675537109,0.0,4.0,1.31037068367004,0.117851130664349,1.78118598461151,0.0,0.5,0.0,0.0,0.0,0.973315417766571,0.0,0.0,0.0,0.0,3.0,0.0,,0.0,0.0,2.0,0.0,485.0,0.0,0.0,1.38499999046326,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0737416818737984,0.0,0.0,17.0,0.0778678804636002,1.0,12.0,0.700696468353271,0.0,0.0,0.0,0.0,0.0,0.0,1.03199648857117,0.306251555681229,0.0566670894622803,17.7999401092529,5.15374565124512,18.3570995330811,1.0,0.0,2.0,0.0660733282566071,24.3818283081055,90.38,1.79343962669373,0.0,0.0,17.0,22.7141990661621,2.44252419471741,0.0,0.0,16.2432613372803,899.238098144531,6.0,0.0,0.0,2.95225691795349,0.0,0.0,1001.50677490234,0.36455824971199,198.255828857422,0.0,1271.64916992188,0.0,0.212946712970734,727.452453613281,1.0,0.0,0.0,1.0,1126.97546386719,0.0304290316998959,51.6293411254883,0.0,779.963806152344,0.0,0.0,0.25,0.208152368664742,1.78549027442932,0.0,-0.0563267841935158,0.0,0.0,0.0,-0.0625165328383446,68.2351608276367,6.0,0.0,-0.0144907310605049,0.0,0.0,1.0,3.0,34.2073287963867,0.0242915917187929,0.0,0.0,0.0,2.18224716186523,6.0,2.0,0.0,0.0,0.0,-0.553399980068207,0.0,0.0,0.0,261.0,0.0,78.0,9.0,0.0,202.155996322632,0.0,0.627356469631195,3.86342787742615,0.695948123931885,147.831893920898,0.71141517162323,0.0,-217.729095458984,0.0,0.0,0.0,2.0,-23.6403541564941,0.0,5.0,0.0,61.6778,2.18709993362427,0.0,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,3.0,1.0,26.6289005279541,0.0,0.276428073644638,0.0,0.0,0.284566789865494,0.0,0.0,4.16666666666667,0.0,1.63265306122449,1.0,0.979591836734694,10.8192415237427,0.0,2.0,0.237326338887215,1.0,0.0,0.0,1.0,0.0,0.0,0.332675844430923,0.0,0.0,0.0,0.0,-0.214184284210205,4.20968723297119,0.0,0.564611792564392,0.144337564706802,-0.0563504137098789,0.0,0.0,4.16666650772095,0.144337564706802,-0.3602,26.7179546356201,0.0,1.63265311717987,0.0,-17.2016277313232,0.0,0.0,0.0,0.979591846466064,-4.52562999725342,1.0,0.0,2.0,0.0,3.0,0.358141154050827,35.166202545166,0.0,0.0,0.174878552556038,0.0,0.0,1.0,53.5943183898926,6.0,8.60701370239258,4.20306777954102,31.972677230835,26.0,0.0,2.31420826911926,14.3807582855225,0.0,0.124089352786541,34.505241394043,1.55571103096008,114.029998779297,-0.266930758953094,189.115798950195,0.0,3.60591506958008,0.956023514270782,121.757049560547,6.56010770797729,0.597213566303253,12.7240257263184,0.0,3.58496260643005,11.9985771179199,4.40577745437622,0.150000005960464,0.734724938869476,0.415079712867737,0.0,2.8938467502594,1.33783268928528,0.0,0.0,0.0,248.227996826172,2.38962864875793,12.0,0.0,6.0,1.64384686946869,1.46000003814697,0.0,2.73532176017761,0.0,0.0,0.206047922372818,0.288675129413605,1.12993609905243,3.0,0.875910639762878,0.0,1.0,0.0,0.288675129413605,0.0,3.0,0.5,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,63.189998626709,0.0,0.0,2.0,0.0,26.0,0.0,0.0,0.122000001370907,0.0,0.5,0.0,0.0,0.0559016987681389,0.0,0.0,2.0,0.0750000029802322,0.0,0.0,6.0,0.0,0.0,0.0,0.667324125766754,0.0,0.0,0.0,1.0,0.0,0.0,0.429638475179672,0.123763240873814,0.0448986813426018,12.847728729248,1.42558443546295,8.33452606201172,0.0,0.0,0.0,0.0656647533178329,11.9192867279053,63.19,0.40824830532074,0.0,0.0,6.0,5.33957052230835,0.433012694120407,0.0,0.0,0.0,306.804779052734,0.0,0.0,0.0,0.0,0.0,0.0,315.960357666016,0.150000005960464,94.8373870849609,0.0,352.726928710938,0.0,0.413182497024536,182.455642700195,1.0,0.0,0.0,1.0,90.0037307739258,0.0,28.6934070587158,0.0,0.0,0.0,0.0,0.0,0.155081227421761,0.0,0.0,-0.111370421946049,0.0,0.0,0.0,0.0383092723786831,9.47947788238525,0.0,0.0,-0.00447946460917592,0.0,0.0,0.0,0.0,4.36400699615479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.351799994707108,0.0,0.0,0.0,29.0,0.0,26.0,2.0,0.0,96.1140003204346,0.0,0.212132036685944,4.94070672988892,0.224999994039536,94.2784118652344,0.0,0.0,-60.6985855102539,0.0,0.0,0.0,2.0,-15.9693803787231,0.0,0.0,0.0,23.9281,1.19793713092804,0.0,0.0
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,6.0,3.0,32.0351982116699,0.0,0.819019734859467,3.0,0.0,0.259688705205917,,,10.0,0.0,5.76,1.0,4.48,11.4568634033203,,10.0,0.197667822241783,2.38110160827637,0.0,,1.04004192352295,0.0,0.0,0.404397487640381,0.0,0.0,0.0,0.555555555555556,-0.498868346214294,5.71060371398926,0.0,0.50762403011322,0.0,-0.10679454356432,0.0,,10.0,0.0,-0.155,55.5254592895508,0.0,5.76000022888184,0.0,-68.4967041015625,0.0,0.0,0.0,4.48000001907349,-14.6633358001709,0.0,0.0,2.0,0.0,6.0,0.34385734796524,137.664505004883,0.0,0.0,0.233444109559059,0.0,5.0,0.0,81.7787094116211,10.0,7.44894599914551,5.31842279434204,16.0169315338135,38.0,0.0,2.71224331855774,18.7471370697021,0.0,0.371518224477768,100.882949829102,1.60555863380432,234.059997558594,-0.395696699619293,220.697998046875,,8.05855560302734,0.871079981327057,272.255004882812,3.28581094741821,0.405874669551849,21.7478008270264,0.0,4.32192802429199,11.9989995956421,7.98312759399414,0.170729443430901,0.659550905227661,0.50542676448822,,4.71874380111694,1.35690820217133,0.0,0.046399001032114,,232.881271362305,3.55457329750061,19.0,0.0,9.0,2.39565467834473,1.24000000953674,0.0,3.40860462188721,0.0,,0.189187541604042,0.5,1.47517478466034,6.0,0.62848174571991,0.0,0.0,0.0,0.642228543758392,0.0,6.0,0.0,0.16666667163372,0.380039840936661,0.0,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,3.0,0.0,96.9800033569336,0.0,0.0,3.0,2.0,134.0,0.0,0.0,-0.5,,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.595602512359619,0.0,0.0,0.0,1.0,0.0,,0.734740614891052,0.161684408783913,0.0586912669241428,13.4033708572388,1.7730085849762,11.0761938095093,1.0,0.0,5.0,0.143420860171318,12.8510341644287,96.98,1.08925569057465,0.0,0.0,9.0,12.7403774261475,1.17258894443512,,,10.8779554367065,320.495330810547,0.0,,0.0,0.735702276229858,,0.0,324.013061523438,0.120710678398609,70.8502197265625,0.0,347.727752685547,0.0,0.320731967687607,457.108581542969,1.0,0.0,2.0,1.0,306.787048339844,0.0158113874495029,61.320068359375,0.0,209.1337890625,,0.0,0.0,0.243824675679207,0.333333343267441,1.0,-0.13923205435276,0.0,0.5,0.0,0.0976844355463982,18.9118518829346,0.0,0.0,-0.111065544188023,,0.57235711812973,0.0,1.0,9.06119346618652,0.0899481326341629,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,-0.402099996805191,0.0,0.0,0.0,85.0,0.0,38.0,5.0,0.0,138.061997413635,1.0,0.203561648726463,10.2119035720825,0.164600849151611,149.847778320312,0.0990471839904785,,-184.853561401367,0.0,0.0,0.0,3.0,-39.572265625,,0.0,0.0,34.5593,1.48297929763794,0.0,0.0
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,5.0,5.0,0.0,50.2621994018555,0.0,0.673551082611084,4.0,0.0,0.322330087423325,0.0,0.0,10.0,0.0,4.0,0.0,3.11111111111111,5.37962102890015,0.0,12.0,0.164188489317894,0.0,0.0,0.0,0.0,0.0,0.0,0.819050014019012,0.0,0.0,0.0,0.111111111111111,-0.486103862524033,5.37042379379272,0.0,0.436246246099472,0.0,-0.089726023375988,5.0,0.0,10.0,0.0,4.581,106.576141357422,0.0,4.0,0.0,-63.2526397705078,0.0,2.0,0.0,3.11111116409302,-11.6752977371216,0.0,0.0,1.0,0.0,4.0,0.299443662166595,0.0,0.0,0.0,0.212491437792778,0.0,1.0,0.0,23.5455131530762,10.0,11.5167560577393,8.66946697235107,34.9729766845703,42.0,0.0,4.08473348617554,21.7003784179688,0.0,0.0,13.9741954803467,3.73655438423157,54.0499992370605,-0.146832764148712,65.2729721069336,0.0,0.967113494873047,2.38946056365967,38.7393226623535,7.09878921508789,0.888375282287598,2.68103623390198,0.0,4.32192802429199,11.9985771179199,8.309401512146,0.321428567171097,0.628272354602814,0.410509198904037,0.0,4.46410179138184,1.1461991071701,0.0,0.0,0.0,360.723785400391,4.20626735687256,13.0,0.0,9.0,2.93247842788696,1.46000003814697,0.0,2.96582365036011,0.0,0.0,0.327744632959366,1.05156683921814,1.2142448425293,0.0,1.0,0.0,0.0,0.0,0.444444447755814,0.0,0.0,0.0,0.496011286973953,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,2.14913988113403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.0,0.0,0.0,4.05600023269653,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.180950000882149,0.0,0.0,0.0,0.0,0.0,0.0,0.107393316924572,13.7767171859741,0.00743237975984812,48.5637664794922,0.979177057743073,18.7586860656738,0.0,0.0,1.0,0.125418603420258,39.1359329223633,0.0,2.42848968505859,0.0,0.0,9.0,43.0394058227539,2.26581168174744,0.0,0.0,35.1359329223633,802.017272949219,0.0,0.0,0.0,2.60712242126465,0.0,0.0,843.957580566406,0.909593820571899,-230.177856445312,0.0,1001.26330566406,0.0,0.212180733680725,214.08854675293,1.0,0.0,0.0,4.0,874.680114746094,0.413815498352051,35.0473480224609,0.0,520.7177734375,0.0,0.0,0.0,0.148995578289032,0.0,0.0,-0.0612578578293324,0.0,0.0,0.0,-6.364424189087e-05,17.125997543335,1.0,0.0,0.000172497937455773,0.0,0.0,0.0,0.0,8.29757022857666,-0.0604181848466396,0.0,0.0,0.0,3.96540641784668,0.0,10.0,0.0,1.0,0.0,3.71169996261597,0.0,0.0,0.0,70.0,0.0,42.0,4.0,1.0,237.319993972778,0.0,2.02906656265259,10.5871543884277,1.75142049789429,295.450805664062,2.07920145988464,0.0,-175.349227905273,0.0,0.0,0.0,0.0,-32.3663101196289,0.0,0.0,0.0,48.991,1.73104918003082,0.0,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,,5.0,2.0,9.67249965667725,,0.00742271682247519,0.0,0.0,0.350203514099121,,,9.09090909090909,1.0,3.6,,2.21453287197232,7.15524196624756,,14.0,0.236494228243828,1.65096366405487,0.0,,5.85380077362061,0.0,0.0,0.527484655380249,0.0,0.0,0.0,0.0909090909090909,-0.524553298950195,6.52544784545898,,0.508009076118469,0.0,-0.0901346057653427,0.0,,9.09090900421143,0.0680413842201233,1.4058,58.3013229370117,0.0,3.59999990463257,0.175366476178169,-57.9773292541504,0.0,0.0,0.0,2.21453285217285,-9.96231174468994,0.0,,0.0,0.0,11.0,0.205705896019936,62.9284400939941,,,0.190449684858322,0.0,1.0,,52.2257232666016,11.0,7.85413932800293,5.52032470703125,16.0169315338135,52.0,,2.83907103538513,19.1667575836182,0.0,0.189283475279808,51.9354934692383,2.00526142120361,179.050003051758,-0.383152961730957,157.090591430664,,5.08061695098877,1.19616663455963,156.21760559082,3.59796929359436,0.686696887016296,15.2820692062378,,4.45943164825439,11.9989995956421,8.43072128295898,0.404188603162766,0.727836012840271,0.550370633602142,,5.10906076431274,1.26408553123474,0.0,0.114351935684681,,269.527648925781,4.80337953567505,17.0,0.0311635658144951,11.0,3.37654876708984,1.57000005245209,,4.23278999328613,0.0,,0.219104617834091,0.993793487548828,2.50549149513245,4.0,0.810716509819031,0.0,,0.0,1.89818668365479,0.0,2.0,0.0,0.232307806611061,0.653482377529144,0.0,0.400000005960464,0.0,0.0,0.0,0.307529658079147,0.0,,0.0,,2.0,0.0,80.3899993896484,0.0,,1.0,0.0,148.0,0.0,0.0,1.54799997806549,,0.666666686534882,,,0.0,0.0,,1.0,0.0240562614053488,0.0,,11.0,0.0354054644703865,1.0,6.0,0.472515344619751,0.0,0.0,,0.0,0.0,,0.469889461994171,1.57954621315002,0.0459671840071678,14.0433835983276,1.7691707611084,12.7713947296143,,0.0,1.0,0.00113750307355076,17.767578125,92.07,1.85140001773834,0.0,,11.0,17.2107582092285,2.5294976234436,,,13.9017562866211,444.764465332031,6.0,,0.0,3.35758996009827,,,495.660827636719,0.262592285871506,-18.2748889923096,,639.095947265625,0.0,0.360040187835693,330.608551025391,1.0,,,0.0,539.649047851562,0.0274249538779259,45.2478675842285,0.0,293.870300292969,,0.0,0.0,0.141830280423164,0.0,,0.00111918337643147,,0.25,0.0,-0.0298900306224823,16.3185482025146,6.0,,-0.0702929496765137,,0.944940805435181,3.0,0.0,9.72130107879639,-0.0121892811730504,0.0,,,1.65096366405487,6.0,2.0,0.0,0.0,0.0,-1.25680005550385,0.0,,,89.0,1.0,52.0,4.0,0.0,148.076996803284,,0.398336470127106,11.9556226730347,0.402203172445297,175.365478515625,0.395843178033829,,-174.39094543457,0.0,,,0.0,-29.9657974243164,,3.0,,41.3412,2.28523468971252,,
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,4.0,0.0,21.0093994140625,0.0,0.182768002152443,0.0,0.0,0.401276826858521,0.0,0.0,6.0,0.0,3.2,1.0,3.0,5.55762100219727,0.0,4.0,0.156228676438332,0.0,0.0,0.0,0.0,0.0,0.0,0.465607315301895,0.0,0.0,0.0,0.2,-0.20069120824337,3.20168423652649,0.0,0.456830382347107,0.0,-0.0867932438850403,0.0,0.0,6.0,0.0,0.0806800000000001,28.3256282806396,0.0,3.20000004768372,0.0,-12.2092256546021,0.0,0.0,0.0,3.0,-5.28014278411865,0.0,0.0,0.0,0.0,5.0,0.214600697159767,79.2821502685547,0.0,0.0,0.231914266943932,0.0,1.0,0.0,32.5102462768555,6.0,5.81850385665894,3.24988913536072,16.0168151855469,20.0,0.0,1.27700138092041,9.62237930297852,0.0,0.321436762809753,14.0129261016846,0.705256462097168,34.0400009155273,-0.269834727048874,131.807586669922,0.0,2.16196656227112,0.267195850610733,56.8131637573242,2.87155532836914,0.0182574186474085,8.76534652709961,0.0,3.58496260643005,11.9989995956421,4.99156379699707,0.0,0.754055917263031,0.365884959697723,0.0,2.80806040763855,1.03731608390808,0.0,0.0,0.0,167.367141723633,1.92166829109192,9.0,0.0,5.0,1.39384686946869,1.24000000953674,0.0,1.73415458202362,1.0,0.0,0.537925243377686,0.288675129413605,0.288675129413605,4.0,0.678563237190247,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.5,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.4599990844727,0.0,0.0,0.0,0.0,31.0,0.0,0.0,-0.479000002145767,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.534392714500427,0.0,0.0,0.0,0.0,0.0,0.0,0.230339854955673,0.015227559953928,0.0355376936495304,7.85443305969238,9.20286083221436,6.41200971603394,0.0,0.0,1.0,0.0570849552750587,6.24582433700562,56.46,0.577350258827209,0.0,0.0,5.0,5.19035720825195,0.288675129413605,0.0,0.0,1.55346596240997,115.448028564453,0.0,0.0,0.0,0.0,0.0,0.0,106.515022277832,0.100000001490116,16.9658679962158,0.0,98.6348648071289,0.0,0.55928498506546,106.313507080078,1.0,0.0,0.0,0.0,58.087703704834,0.0,30.1728382110596,0.0,9.7847318649292,0.0,0.0,0.0,0.152077585458755,0.333333343267441,1.0,-0.0806895345449448,0.0,0.5,0.0,0.0653918832540512,6.38862371444702,0.0,0.0,-0.091814711689949,0.0,0.0,0.0,0.0,2.77973675727844,0.0310735702514648,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.123400002717972,0.0,1.0,0.0,29.0,0.0,20.0,3.0,1.0,82.0419988632202,1.0,0.085546188056469,34.7730331420898,0.0182574186474085,114.84171295166,0.0,0.0,-49.5003471374512,0.0,0.0,0.0,0.0,-21.40749168396,0.0,0.0,0.0,19.171,1.28476166725159,0.0,0.0
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,4.0,0.0,34.2011985778809,0.0,0.968104958534241,0.0,0.0,0.298281461000443,0.0,0.0,7.0,0.0,3.06122448979592,1.0,2.66666666666667,16.5120697021484,0.0,6.0,0.147933885455132,0.0,0.0,0.0,0.0,0.0,0.0,0.245263978838921,0.0,0.0,0.0,0.166666666666667,-0.160828426480293,5.65679979324341,0.0,0.323904633522034,0.0,-0.0314235053956509,0.0,0.0,7.0,0.0,0.4636,25.2988605499268,0.0,3.06122446060181,0.0,-16.5893726348877,0.0,0.0,0.0,2.66666674613953,-3.24131941795349,0.0,0.0,0.0,0.0,3.0,0.491940587759018,17.6125545501709,0.0,0.0,0.134554773569107,0.0,1.0,0.0,77.8506546020508,7.0,9.4222526550293,5.73606777191162,31.9720706939697,26.0,0.0,2.45967483520508,18.8079299926758,0.0,0.0548388995230198,51.0494766235352,1.81803393363953,214.029998779297,-0.301294386386871,242.397796630859,0.0,3.85841941833496,1.20000004768372,158.948959350586,5.53799533843994,0.200000002980232,12.0136737823486,0.0,3.80735492706299,11.9936571121216,5.86180734634399,0.0,0.730008721351624,0.524460732936859,0.0,3.18073916435242,1.34030592441559,0.0,0.0,0.0,303.556427001953,2.62954902648926,17.0,0.0,6.0,1.78202176094055,1.57000005245209,0.0,3.00137639045715,0.0,0.0,0.20513291656971,0.569035589694977,0.471404522657394,3.0,0.945161104202271,0.0,1.0,0.0,0.0,0.944940805435181,3.0,0.0,0.235702261328697,0.0,0.0,0.5,0.5,0.0,0.0,0.0,1.5,0.0,0.0,0.0,1.0,0.0,54.4000015258789,0.0,0.0,1.0,0.0,46.0,0.0,0.0,1.06099998950958,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.754736006259918,0.0,0.0,0.0,1.0,0.0,0.0,0.494907587766647,0.273947566747665,0.0374060869216919,13.847728729248,0.270948469638824,8.50071144104004,0.0,0.0,1.0,0.171140030026436,11.5869159698486,54.4,1.27614235877991,0.0,0.0,6.0,11.5079116821289,0.70710676908493,0.0,0.0,2.0,367.093475341797,0.0,0.0,0.0,0.235702261328697,0.0,0.0,355.403137207031,0.357770889997482,163.626617431641,0.0,376.565032958984,0.0,0.412310391664505,210.602066040039,1.0,0.0,0.0,1.0,262.535614013672,0.134164080023766,22.1059303283691,0.0,67.3225250244141,0.0,0.0,0.0,0.18100044131279,0.0,1.0,-0.158222705125809,0.0,0.0,0.0,0.127835690975189,20.1629791259766,0.0,0.0,-0.0897039845585823,0.0,0.0,0.0,0.0,9.60342693328857,0.0295907892286777,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.523400008678436,0.0,0.0,0.0,36.0,0.0,26.0,3.0,3.0,108.125,0.0,0.802492260932922,7.04325532913208,0.368328154087067,78.7711791992188,0.134164080023766,0.0,-51.6530990600586,0.0,0.0,0.0,0.0,-10.0922555923462,0.0,0.0,0.0,36.032,1.68731844425201,0.0,0.0
-InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.0,11.0,3.0,37.657600402832,0.0,0.709943950176239,2.0,0.0,0.27883118391037,0.0,0.0,16.84375,0.0,7.71349862258953,1.0,3.92561983471074,22.574104309082,0.0,33.0,0.260037809610367,7.03273344039917,0.0,0.0,13.9972095489502,0.0,0.0,0.421275943517685,0.0,0.0,0.0,0.166666666666667,-0.743719160556793,17.2658462524414,0.0,0.388516068458557,0.117851130664349,-0.0565676726400852,0.0,0.0,16.84375,0.274971663951874,2.6158,195.97119140625,0.0,7.71349859237671,0.528555750846863,-345.966888427734,0.0,2.0,0.0,3.92561984062195,-26.3144245147705,2.0,0.0,3.0,0.0,10.0,0.329165697097778,86.4583282470703,0.0,0.0,0.209645688533783,0.0,4.0,2.0,269.213653564453,22.0,11.7665500640869,12.338547706604,31.9720726013184,114.0,0.0,7.52362155914307,44.3478965759277,0.0,0.126763448119164,475.268920898438,5.74812269210815,1059.07995605469,-0.393901258707047,394.715637207031,0.0,21.278564453125,4.31183767318726,696.829650878906,4.09755420684814,3.07579255104065,31.1982002258301,0.0,5.45943164825439,11.9989995956421,15.5267333984375,2.05729293823242,0.772310554981232,0.472009807825089,0.0,10.6858720779419,1.1896915435791,1.0,1.29907333850861,0.0,595.586303710938,9.41941261291504,37.0,0.790381729602814,24.0,7.83605909347534,2.11999988555908,0.0,11.7416458129883,0.0,0.0,0.118845582008362,1.30274939537048,6.46786022186279,5.0,0.873236536979675,0.0,0.0,0.0,5.29105520248413,0.0,4.0,1.19055080413818,0.386082768440247,3.94917178153992,0.0,0.454545468091965,0.536342144012451,0.0,0.0,2.80592155456543,0.0,0.0,0.0,0.0,2.0,0.0,130.710006713867,0.0,1.0,2.0,1.0,1059.0,0.0,0.0,2.60400009155273,0.0,0.833333313465118,0.0,0.0,0.102062076330185,0.0,0.0,4.0,0.150389090180397,0.0,0.0,24.0,0.188246607780457,0.0,16.0,0.578724026679993,0.0,0.0,0.0,0.0,0.0,0.0,1.02167749404907,0.778100430965424,0.0457421690225601,31.89111328125,4.1382155418396,29.9418907165527,0.0,0.0,4.0,0.041118398308754,43.9430236816406,135.33,3.23417472839355,0.0,0.0,24.0,45.7177848815918,4.8136682510376,0.0,0.0,38.3542404174805,1619.43774414062,6.0,0.0,0.0,6.75077867507935,0.0,0.0,1928.32922363281,0.671913862228394,107.38663482666,0.0,2709.48608398438,0.0,0.223086312413216,1204.07934570312,1.0,0.0,1.0,3.0,2625.38354492188,0.114354111254215,69.7798767089844,0.0,2369.89916992188,0.0,0.0,0.0,0.36421200633049,0.0,0.0,-0.177051872014999,0.0,0.0,0.0,-0.0160994585603476,125.678115844727,7.0,0.0,0.042565830051899,0.0,0.481411129236221,2.0,1.0,68.2810592651367,-0.0482301823794842,0.0,0.0,0.0,6.07259321212769,6.0,4.0,0.0,1.0,1.0,-0.882099986076355,0.0,0.0,0.0,397.0,1.0,114.0,10.0,0.0,304.245995521545,2.0,1.47375512123108,7.82719802856445,1.90825271606445,287.328979492188,2.14883351325989,0.0,-507.249633789062,0.0,0.0,0.0,3.0,-38.5816764831543,0.0,4.0,0.0,85.7445,4.81425666809082,0.0,0.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,10.0,0.0,60.3110008239746,0.0,1.25250947475433,4.0,0.0,0.238243371248245,0.0,0.0,17.0,0.0,11.1111111111111,0.0,9.67901234567901,43.7025871276855,0.0,18.0,0.269204825162888,8.99300861358643,0.0,0.0,0.0,0.0,6.0,0.171840131282806,0.0,0.0,0.0,0.75,-0.26052314043045,18.0259857177734,0.0,0.479999959468842,0.0,-0.0282538272440434,0.0,0.0,17.0,0.0,4.5446,61.2764015197754,0.0,11.1111106872559,0.0,-92.8998413085938,0.0,0.0,0.0,9.67901229858398,-10.0750217437744,0.0,0.0,6.0,0.0,5.0,0.396139442920685,60.3498954772949,0.0,0.0,0.453915268182755,0.0,12.0,0.0,295.313201904297,17.0,6.56926965713501,11.6681098937988,30.973762512207,68.0,0.0,7.08333921432495,45.9614105224609,0.0,0.101062998175621,447.718048095703,4.42542695999146,1577.05004882812,-0.284379482269287,494.536712646484,0.0,9.75052165985107,2.61653876304626,749.756530761719,3.51460242271423,1.3947879076004,16.3283958435059,0.0,5.08746290206909,11.8900003433228,12.9852809906006,0.883842825889587,0.819379687309265,0.519364058971405,0.0,8.18198013305664,1.39550340175629,0.0,0.607617795467377,0.0,536.801330566406,6.1819806098938,44.0,0.286433756351471,16.0,4.15165042877197,2.23000001907349,0.0,12.4789047241211,0.0,0.0,0.299379050731659,0.926776707172394,2.78033018112183,4.0,0.898936986923218,0.0,0.0,0.176776692271233,1.81066012382507,0.300000011920929,4.0,0.0,0.0,1.46783006191254,5.55088710784912,0.5,0.0,0.0,0.0,0.640165030956268,0.0,0.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,616.0,1.5,0.0,3.35999989509583,0.0,1.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.828159868717194,0.0,0.0,0.0,0.0,0.0,0.0,1.25555551052094,2.68304395675659,0.0273438170552254,25.7482891082764,0.725660681724548,26.7372817993164,0.0,1.0,12.0,0.0694835484027863,28.3796081542969,54.57,1.43566012382507,0.0,0.0,16.0,26.721622467041,2.03033018112183,0.0,0.0,26.721622467041,580.131408691406,0.0,0.0,0.0,1.88832521438599,0.0,0.0,571.311096191406,0.182665541768074,391.922149658203,0.0,599.830810546875,0.0186432246118784,0.186916083097458,905.328247070312,1.0,0.0,0.0,0.0,601.969177246094,0.0,33.2002029418945,0.0,609.612976074219,0.0,0.0,0.0,0.550389409065247,0.0,0.0,-0.579319775104523,0.0,0.0,0.0,0.583196222782135,159.750396728516,0.0,0.0,-0.310027956962585,0.0,0.0,0.0,6.0,74.6004867553711,-0.000262431451119483,1.5,0.0,1.0,0.0,0.0,17.0,0.0,0.0,0.0,-1.63800001144409,0.0,0.0,0.0,236.0,0.0,68.0,9.0,3.0,239.10199546814,1.0,0.290619105100632,0.888967394828796,0.3820461332798,102.614547729492,0.367020457983017,0.0,-155.571716308594,0.0,0.0,0.0,9.0,-16.8718090057373,0.0,0.0,0.0,70.1865,4.29457139968872,0.0,0.0
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.0,13.0,0.0,98.3712005615234,0.0,1.84348177909851,2.0,0.0,0.213618069887161,0.0,0.0,16.84375,0.0,8.203125,1.0,4.30839002267574,19.3361053466797,0.0,33.0,0.251123696565628,17.3592090606689,0.0,0.0,19.2660350799561,0.0,0.0,0.346482217311859,0.0,0.0,0.0,0.166666666666667,-0.381770074367523,15.5940523147583,0.0,0.523441851139069,0.0,-0.0328445546329021,0.0,0.0,16.84375,0.234708055853844,4.5228,122.16153717041,0.0,8.203125,0.358413755893707,-134.603210449219,0.0,1.0,0.0,4.30839014053345,-11.5802230834961,1.0,0.0,0.0,0.0,21.0,0.293255865573883,26.5955448150635,0.0,0.0,0.103269316256046,0.0,4.0,0.0,230.415115356445,22.0,10.3489246368408,12.1780920028687,15.9949207305908,112.0,0.0,6.96660995483398,45.7838935852051,0.0,0.0447901077568531,253.881988525391,4.94745016098022,1059.0400390625,-0.255679309368134,388.046875,0.0,13.0724925994873,3.52734279632568,427.567932128906,3.3787534236908,2.29762434959412,22.0156555175781,0.0,5.45943164825439,11.8500003814697,15.3635969161987,1.53420889377594,0.784782648086548,0.57480651140213,0.0,10.7751884460449,1.39150428771973,0.0,0.822062134742737,0.0,567.186096191406,9.14306259155273,37.0,0.47557857632637,24.0,8.00900554656982,3.0,0.0,10.4193992614746,0.0,0.0,0.0757920667529106,1.07590913772583,6.25913381576538,4.0,0.955209910869598,0.0,0.0,0.0,5.05553340911865,0.0,4.0,0.0909090936183929,0.253933906555176,3.29430818557739,1.79623365402222,0.461538463830948,0.63245552778244,0.0,2.0,2.38086462020874,0.846259415149689,0.0,0.0,0.0,0.0,0.0,45.560001373291,0.0,0.0,0.0,0.0,1191.0,0.0,0.0,1.53699994087219,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,2.0,0.0741894543170929,0.0,0.0,24.0,0.0870464593172073,0.0,17.0,0.653517782688141,0.0,0.0,0.0,0.0,0.0,0.0,0.720076024532318,1.98499917984009,0.0370770245790482,23.8544330596924,2.57705068588257,25.5781955718994,0.0,0.0,4.0,0.11821698397398,33.7167625427246,45.56,2.90295052528381,0.0,0.0,24.0,34.8274803161621,4.27843523025513,0.0,0.0,27.4951095581055,1429.38427734375,16.0,0.0,0.0,5.36507081985474,0.0,1.0,1648.47119140625,0.490812480449677,182.312088012695,0.0,2209.90161132812,0.0,0.231967225670815,654.255981445312,1.0,0.0,0.0,0.0,2178.0126953125,0.0760234966874123,41.5181503295898,0.0,1672.56787109375,0.0,0.0,0.0,0.128704473376274,0.0,1.0,-0.0674428567290306,0.0,0.0,0.0,0.0217650923877954,139.636840820312,13.0,0.0,-0.0160179641097784,0.0,0.0,3.0,0.0,60.057731628418,-0.00240870774723589,0.0,0.0,0.0,3.10267162322998,17.0,4.0,0.0,3.0,2.0,1.40890002250671,0.0,0.0,0.0,483.0,0.0,112.0,12.0,1.0,274.217993736267,1.0,1.04592084884644,6.16929483413696,1.24157202243805,205.734771728516,1.27607667446136,0.0,-226.688064575195,0.0,0.0,0.0,0.0,-19.5024929046631,0.0,10.0,0.0,91.311,3.33117151260376,0.0,0.0
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,1.0,3.0,0.0,16.7623996734619,3.0,0.485633611679077,2.0,0.0,0.267435818910599,0.0,0.0,6.0,0.0,1.63265306122449,0.0,5.33333333333333,6.21541404724121,0.0,3.0,0.155663788318634,0.0,0.0,0.0,0.0,0.0,0.0,0.755094170570374,0.0,1.0,0.0,0.2,-0.506481826305389,2.53357601165771,0.0,0.625205934047699,0.0,-0.126185551285744,4.0,0.0,6.0,0.0,1.7875,51.1979713439941,0.0,1.63265311717987,0.0,-34.3412017822266,0.0,0.0,0.0,5.33333349227905,-8.55581188201904,0.0,0.0,2.0,1.0,0.0,0.484046071767807,14.1204442977905,0.0,0.0,0.407668083906174,0.0,1.0,0.0,16.6054553985596,6.0,5.69951009750366,3.47489356994629,34.9693794250488,24.0,0.0,1.72228384017944,8.70458602905273,0.0,0.0542278699576855,11.1381616592407,1.01606941223145,19.0400009155273,-0.199106886982918,63.7712554931641,0.0,2.31182980537415,0.454568654298782,42.774772644043,2.96624994277954,0.0,8.87830543518066,0.0,3.58496260643005,11.998706817627,5.207106590271,0.0,0.611274480819702,0.803186535835266,0.0,2.56066012382507,1.91243851184845,0.0,0.0,0.0,246.270462036133,2.91421365737915,8.0,0.0,5.0,1.06066012382507,1.24000000953674,0.0,1.37037336826324,0.0,0.0,0.607757329940796,1.56066012382507,0.0,0.0,0.945772111415863,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,2.40000009536743,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.244905844330788,0.0,0.0,0.0,0.0,0.0,0.0,0.164271369576454,3.43731594085693,0.0340960621833801,18.2188854217529,8.5818042755127,8.69709300994873,0.0,0.0,1.0,0.191679120063782,15.2032251358032,0.0,1.06066012382507,0.0,0.0,5.0,14.0070428848267,0.353553384542465,0.0,0.0,0.0,100.388793945312,0.0,0.0,0.0,0.0,0.0,0.0,92.6189575195312,0.178520336747169,-132.848403930664,0.0,97.860595703125,0.0190900880843401,0.251916706562042,174.658020019531,1.0,0.0,0.0,0.0,40.4851608276367,0.0,41.7358741760254,0.0,0.0,0.0,0.0,0.0,0.338495314121246,0.0,0.0,-0.147717878222466,0.0,0.0,0.0,-0.0974597111344337,4.90756988525391,0.0,0.0,0.0759299248456955,0.0,0.0,0.0,0.0,1.92307209968567,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.85399997234344,0.0,0.0,0.0,24.0,0.0,24.0,2.0,0.0,116.468996047974,0.0,0.171810805797577,9.45683860778809,0.0216461252421141,196.619659423828,0.0,0.0,-131.883255004883,0.0,0.0,0.0,1.0,-32.8575706481934,0.0,0.0,0.0,16.775,0.677568972110748,0.0,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,,5.0,0.0,2.88579988479614,,2.33778246183647e-06,0.0,0.0,0.3630530834198,,,7.11111111111111,0.0,3.2396694214876,,2.0,6.72203493118286,,9.0,0.227709844708443,6.08364343643188,0.0,,3.04182171821594,0.0,0.0,0.507367610931396,0.0,0.0,0.0,0.111111111111111,-0.25244665145874,5.26889085769653,,0.520140469074249,0.0,-0.0472781807184219,0.0,,7.11111116409302,0.102062076330185,2.118,55.4785003662109,0.0,3.23966932296753,0.0589255653321743,-27.6039714813232,0.0,0.0,0.0,2.0,-5.16966867446899,0.0,,0.0,0.0,9.0,0.170015797019005,0.0,,,0.248806267976761,0.0,1.0,,53.8672637939453,9.0,7.38454151153564,4.65046167373657,15.9959182739258,40.0,,2.49943876266479,16.5979652404785,0.0,0.0,26.802282333374,1.59265899658203,124.029998779297,-0.132697328925133,162.901062011719,,3.46510076522827,0.967012107372284,81.0533142089844,3.49059367179871,0.549710214138031,10.4788808822632,,4.16992521286011,11.8500003814697,6.69023466110229,0.312413334846497,0.563629269599915,0.513671875,,4.30453062057495,1.20382821559906,0.0,0.0692608058452606,,330.674713134766,3.6421070098877,14.0,0.0234242789447308,9.0,2.59263896942139,1.78999996185303,,3.35600113868713,0.0,,0.254047274589539,0.5,1.80083346366882,2.0,1.0,0.0,,0.0,1.25044357776642,0.0,0.0,0.0,0.16666667163372,0.451184451580048,0.0,0.400000005960464,0.0,0.0,0.0,0.235702261328697,0.0,,0.0,,0.0,0.0,34.1399993896484,0.0,,0.0,0.0,88.0,0.0,0.0,2.89400005340576,,0.666666686534882,,,0.0,0.0,,0.0,0.0320750139653683,0.0,,9.0,0.0143443830311298,,6.0,0.492632389068604,0.0,0.0,,0.0,0.0,,0.245114952325821,0.00217155995778739,0.0316893942654133,10.9089260101318,1.67778337001801,10.2731170654297,,0.0,1.0,4.43695398644195e-07,12.7710237503052,45.82,1.04044008255005,0.0,,9.0,10.660737991333,1.05473780632019,,,6.49455308914185,326.585784912109,6.0,,0.0,1.04044008255005,,,350.343994140625,0.111803397536278,-4.87256908416748,,409.316162109375,0.0,0.254671931266785,164.531036376953,1.0,,,0.0,301.99365234375,0.0124225998297334,26.1125793457031,0.0,126.101943969727,,0.0,0.0,0.0571355521678925,0.0,,0.000768145197071135,,0.0,0.0,-0.0163359250873327,11.6885690689087,6.0,,-0.0120759401470423,,0.5,1.0,0.0,6.41966390609741,-0.000895114382728934,0.0,,,0.0,6.0,3.0,0.0,0.0,0.0,-0.0465999990701675,0.0,,,69.0,1.0,40.0,4.0,0.0,118.070997238159,,0.189957499504089,11.4956359863281,0.16965363919735,167.773635864258,0.12663833796978,,-83.4777221679688,0.0,,,0.0,-15.6336994171143,,5.0,,35.264,1.91288709640503,,
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.0,8.0,4.0,66.4218978881836,0.0,1.24066865444183,3.0,0.0,0.147884294390678,0.0,0.0,14.0625,2.0,5.55765595463138,0.0,5.26446280991736,21.4309329986572,0.0,19.0,0.319103717803955,2.24957680702209,0.0,0.0,8.81719398498535,0.0,0.0,0.323592185974121,0.0,0.924789667129517,0.0,0.25,-0.525919020175934,13.2960958480835,0.0,0.451438993215561,0.0,-0.0809330269694328,0.0,0.0,14.0625,0.0680413842201233,0.4931,88.1952514648438,0.0,5.55765581130981,0.175366476178169,-143.339553833008,0.0,0.0,0.0,5.26446294784546,-22.0583457946777,0.0,0.0,4.0,1.0,8.0,0.376110851764679,172.896591186523,0.0,0.0,0.182741731405258,0.0,4.0,1.0,184.355361938477,16.0,9.26560688018799,9.8581485748291,15.9969253540039,78.0,0.0,5.23794031143188,37.2950668334961,0.0,0.331179052591324,299.624053955078,4.92944240570068,985.039978027344,-0.38661715388298,353.128051757812,0.0,13.102728843689,2.13538026809692,573.922302246094,5.00037097930908,1.3311356306076,25.0979461669922,0.0,5.0,11.8500003814697,12.3449354171753,0.871973037719727,0.804325938224792,0.586197972297668,0.0,7.27667570114136,1.41374778747559,1.0,0.422810584306717,0.0,349.167205810547,7.75414896011353,35.0,0.192486673593521,16.0,4.36939191818237,2.33999991416931,0.0,10.0891437530518,0.0,0.0,0.134002491831779,2.54037928581238,3.37021446228027,3.0,0.668820977210999,0.0,0.0,0.353553384542465,2.63435459136963,1.5,3.0,0.0,0.117851130664349,1.40165019035339,2.21336388587952,0.5,0.0,0.0,0.0,0.699635088443756,2.14474034309387,0.0,3.0,0.0,4.0,0.0,72.7200012207031,0.0,0.0,3.0,1.0,468.0,0.0,0.0,0.814999997615814,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0240562614053488,0.0,0.0,16.0,0.0354054644703865,0.0,6.0,0.676407814025879,0.0,0.0,0.0,1.0,0.0,0.0,1.09933364391327,0.0382984913885593,0.0480744801461697,18.6833953857422,2.90215682983398,17.3286457061768,0.0,0.0,4.0,0.0933107510209084,25.6572933197021,77.3,2.393634557724,0.0,0.0,16.0,21.7122039794922,3.18009090423584,0.0,0.0,20.4314842224121,876.05859375,6.0,0.0,0.0,4.27657032012939,0.0,0.0,968.876831054688,1.58658337593079,184.192276000977,0.0,1268.1484375,0.25,0.237814456224442,848.485595703125,1.0,0.0,3.0,0.0,1073.10681152344,0.0304290316998959,67.3501510620117,0.0,902.403442382812,0.0,0.0,0.0,0.264421671628952,0.0,0.0,-0.0804924666881561,0.0,0.0,0.0,-0.0697846859693527,72.7035369873047,5.0,0.0,0.0604919455945492,0.0,0.646330416202545,3.0,1.0,34.7949104309082,-0.0736322179436684,0.0,0.0,0.0,2.94168281555176,6.0,8.0,0.877382695674896,1.0,0.0,0.195700004696846,1.0,0.0,0.0,204.0,0.0,78.0,7.0,3.0,206.135994911194,0.0,1.03775370121002,5.70937395095825,1.07863473892212,168.935760498047,1.0631959438324,0.0,-274.563293457031,0.0,0.0,0.0,1.0,-42.2522048950195,0.0,3.0,0.0,63.4108,1.96628379821777,0.0,0.0
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,5.0,2.0,27.300199508667,0.0,0.731566786766052,0.0,0.0,0.199645653367043,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,1.70414201183432,9.66203498840332,0.0,8.0,0.239463120698929,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.560464203357697,0.0,0.0,0.0,0.111111111111111,-0.48833766579628,4.95182323455811,0.0,0.514292776584625,0.117851130664349,-0.084869883954525,0.0,0.0,7.11111116409302,0.185892507433891,0.9871,59.7379379272461,0.0,2.72222232818604,0.20412415266037,-52.050220489502,0.0,0.0,0.0,1.70414197444916,-9.04598712921143,1.0,0.0,2.0,0.0,3.0,0.382735520601273,47.1827964782715,0.0,0.0,0.179632470011711,0.0,1.0,1.0,46.8486022949219,9.0,9.24563121795654,5.27291202545166,31.9720706939697,42.0,0.0,3.20462822914124,16.4179649353027,0.0,0.144521504640579,40.8196258544922,2.7559826374054,124.059997558594,-0.283253163099289,143.49787902832,0.0,5.29137945175171,1.91718125343323,125.031028747559,3.90688014030457,1.20842349529266,16.2075634002686,0.0,4.16992521286011,11.9989995956421,6.85337114334106,0.425992429256439,0.784060537815094,0.441231101751328,0.0,4.19837713241577,1.33825933933258,1.0,0.109920993447304,0.0,279.293151855469,3.92232084274292,14.0,0.0,9.0,2.67818427085876,1.12999999523163,0.0,3.23164653778076,0.0,0.0,0.216791942715645,0.788675129413605,1.85662066936493,3.0,0.855478525161743,0.0,0.0,0.0,1.12507581710815,0.0,2.0,0.0,0.16666667163372,0.464615613222122,0.0,0.400000005960464,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,,0.0,1.0,2.0,0.0,87.0,0.0,0.0,0.790000021457672,0.0,0.666666686534882,0.0,0.0,0.125,0.0,0.0,2.0,0.118401698768139,0.0,0.0,9.0,0.0735943987965584,0.0,5.0,0.439535826444626,0.0,0.0,1.0,0.0,0.0,0.0,0.38297164440155,0.0304502490907907,0.0496439747512341,17.7566547393799,9.26084804534912,14.1112432479858,1.0,0.0,1.0,0.147736847400665,22.1411895751953,113.7,1.38960480690002,0.0,0.0,9.0,14.6355266571045,1.48102939128876,0.0,0.0,7.13110399246216,458.732238769531,0.0,0.0,0.0,1.5398815870285,0.0,0.0,511.059204101562,0.419733047485352,-39.4801979064941,0.0,636.030700683594,0.0,0.324997246265411,284.461517333984,1.0,0.0,0.0,1.0,331.779632568359,0.0372678004205227,43.9155387878418,0.0,165.736129760742,0.0,0.0,0.0,0.191486939787865,0.5,0.0,-0.0655553415417671,0.0,0.25,0.0,0.017064917832613,13.5712985992432,0.0,0.0,-0.0702171847224236,0.0,0.5,0.0,0.0,6.2822380065918,-0.0103435898199677,0.0,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.0,0.174500003457069,0.0,0.0,0.0,68.0,1.0,42.0,4.0,0.0,142.118999481201,2.0,0.685956180095673,11.8979454040527,0.674776256084442,182.978073120117,0.380187124013901,0.0,-159.43049621582,0.0,0.0,0.0,1.0,-27.7079753875732,0.0,0.0,0.0,33.3464,0.988610029220581,0.0,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,5.0,0.0,29.125,0.0,0.503959596157074,0.0,0.0,0.394398719072342,,,6.125,0.0,3.11111111111111,1.0,1.8,12.2796564102173,,7.0,0.118725076317787,3.30192732810974,0.0,,0.0,0.0,0.0,0.210032537579536,0.0,0.0,0.0,0.125,-0.139937505125999,4.42194557189941,0.0,0.513618528842926,0.0,-0.0441930256783962,0.0,,6.125,0.102062076330185,-0.0621,23.613094329834,0.0,3.11111116409302,0.0721687823534012,-15.7325992584229,0.0,0.0,0.0,1.79999995231628,-4.96844053268433,1.0,0.0,4.0,0.0,3.0,0.320784240961075,22.6691761016846,0.0,0.0,0.154758095741272,0.0,1.0,0.0,88.8127975463867,8.0,6.86900854110718,4.53935098648071,15.9959182739258,34.0,,2.59238004684448,16.1783447265625,0.0,0.0676086992025375,59.1729354858398,1.64768517017365,200.039993286133,-0.377905517816544,264.875854492188,,4.31207990646362,1.10294711589813,176.477737426758,3.16474747657776,0.635363698005676,12.8603744506836,0.0,4.0,11.8999996185303,5.81999111175537,0.364929646253586,0.622421741485596,0.447115927934647,,3.9318516254425,1.28151869773865,0.0,0.0643950551748276,,312.630523681641,2.91228413581848,16.0,0.0166666675359011,8.0,2.30209517478943,1.46000003814697,0.0,2.17397618293762,0.0,,0.092858575284481,0.20412415266037,1.59538793563843,4.0,0.932391285896301,0.0,0.0,0.0,1.10517168045044,0.0,4.0,0.0,0.0,0.348461717367172,0.0,0.400000005960464,1.0,0.0,0.0,0.144337564706802,0.0,,0.0,,0.0,0.0,41.9000015258789,0.0,0.0,0.0,0.0,64.0,0.0,0.0,-0.446000009775162,,0.666666686534882,0.0,1.0,0.0,0.0,,2.0,0.0456435456871986,0.0,,8.0,0.020412415266037,0.0,0.0,0.789967477321625,0.0,0.0,0.0,0.0,0.0,,0.526328325271606,0.0490622483193874,0.038354866206646,10.2689142227173,0.227781593799591,9.91000843048096,0.0,0.0,1.0,0.113967850804329,10.8823909759521,41.9,0.492799282073975,0.0,0.0,8.0,8.55002021789551,0.594861328601837,,,4.21764993667603,262.876770019531,0.0,,0.0,0.492799282073975,,0.0,277.3349609375,0.100000001490116,194.452011108398,0.0,311.561798095703,0.0,0.5671706199646,223.398742675781,1.0,0.0,0.0,0.0,211.328048706055,0.0,27.6782836914062,0.0,63.7756233215332,,0.0,0.0,0.246514722704887,0.0,1.0,-0.114698752760887,0.0,0.0,0.0,-0.0674794390797615,12.0986175537109,0.0,0.0,0.0658413767814636,,0.0,0.0,0.0,5.76594209671021,-0.0525126047432423,0.200000002980232,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,-0.221499994397163,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,108.055997848511,1.0,0.182246178388596,12.8572902679443,0.16547004878521,70.4238433837891,0.105219885706902,,-46.9210052490234,0.0,0.0,0.0,4.0,-14.8179082870483,,0.0,0.0,25.9672,1.74400961399078,0.0,0.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,,4.0,0.0,39.8465003967285,,0.186138361692429,0.0,0.0,0.294996231794357,,,5.76,0.0,2.31952662721893,,0.996539792387543,10.6616563796997,,9.0,0.255677074193954,6.86171770095825,0.0,,6.6689920425415,0.0,0.0,0.332027405500412,0.0,0.0,0.0,0.0,-0.189252853393555,6.04980611801147,,0.501390278339386,0.117851130664349,-0.0341106355190277,0.0,,5.76000022888184,0.25,2.4328,36.6291580200195,0.0,2.31952667236328,0.294627815485001,-20.8783130645752,0.0,0.0,0.0,0.996539771556854,-3.76307439804077,1.0,,1.0,0.0,7.0,0.235267356038094,23.0109233856201,,,0.115795120596886,0.0,0.0,0.0,73.6905212402344,9.0,8.19418430328369,5.13186311721802,15.9949169158936,46.0,,3.17370295524597,20.216344833374,0.0,0.0692799463868141,42.0029830932617,2.20618438720703,252.009994506836,-0.34482878446579,221.863128662109,,4.09417486190796,1.6015739440918,126.460136413574,6.25058889389038,1.12212014198303,12.3265027999878,,4.16992521286011,11.8500003814697,6.10444784164429,0.609799146652222,0.669159293174744,0.593668162822723,,4.46632671356201,1.33032584190369,0.0,0.268060028553009,,309.133148193359,3.73552012443542,17.0,0.133440062403679,10.0,3.21632647514343,2.23000001907349,,4.07899808883667,0.0,,0.138233885169029,0.333333343267441,2.68676519393921,0.0,0.930720031261444,0.0,,0.0,1.77903914451599,0.0,1.0,0.0,0.0833333358168602,0.936856329441071,0.0,0.25,0.0,0.0,0.0,0.560395419597626,0.0,,0.0,,0.0,0.0,13.1400003433228,0.0,,0.0,0.0,79.0,0.0,0.0,1.067999958992,,0.333333343267441,,,0.0510310381650925,0.0,,0.0,0.0867033451795578,0.0,,10.0,0.0820131227374077,0.0,10.0,0.66797262430191,0.0,0.0,,0.0,0.0,,0.380738794803619,0.764050781726837,0.0371119193732738,9.77446937561035,0.986830174922943,10.6641836166382,0.0,0.0,0.0,0.0307676568627357,13.9962759017944,13.14,0.942809045314789,0.0,,10.0,9.66418361663818,1.5,,,4.33209180831909,446.05419921875,6.0,,0.0,1.41421353816986,,,506.601531982422,0.160987630486488,111.582206726074,,660.2373046875,0.0,0.604933142662048,189.319351196289,1.0,0.0,,0.0,429.914581298828,0.0240562614053488,23.6561489105225,0.0,172.57861328125,,0.0,0.0,0.145050957798958,0.0,,-0.0684775412082672,,0.0,0.0,-0.00928083527833223,15.7759504318237,5.0,,0.00477154599502683,,0.0,2.0,1.0,8.37111854553223,0.000461352872662246,0.0,,,1.0,6.0,0.0,0.0,1.0,0.0,0.874100029468536,0.0,,,70.0,0.0,46.0,3.0,0.0,112.086997032166,,0.383061289787292,13.920069694519,0.517322719097137,110.28092956543,0.391456961631775,,-62.8592109680176,0.0,,,2.0,-11.3296451568604,,4.0,,36.214,1.78467011451721,,
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,,6.0,0.0,35.7020988464355,0.0,0.766754269599915,3.0,0.0,0.186911046504974,,,9.0,0.0,6.125,1.0,4.5,16.9228973388672,,8.0,0.282534569501877,2.94168281555176,0.0,,0.0,0.0,2.0,0.199558645486832,0.0,0.0,0.0,0.625,-0.100462153553963,7.44112014770508,,0.307700634002686,0.0,-0.0230613220483065,0.0,,9.0,0.0,1.7898,27.9254055023193,0.0,6.125,0.0,-14.0582551956177,0.0,0.0,0.0,4.5,-3.22710537910461,0.0,,4.0,0.0,3.0,0.412345111370087,0.0,0.0,0.0,0.173729062080383,0.0,5.0,0.0,112.010429382324,9.0,7.52525854110718,6.13110256195068,16.0168170928955,32.0,,3.42924332618713,22.897102355957,0.0,0.0,56.3884811401367,2.03531265258789,412.029998779297,-0.275210827589035,299.429077148438,,3.18897151947021,1.07891142368317,150.739105224609,3.30513262748718,0.709680795669556,8.5248384475708,0.0,4.16992521286011,11.9989995956421,7.11288404464722,0.305256456136703,0.784304082393646,0.535249471664429,,4.34606504440308,1.25529515743256,0.0,0.111803397536278,,374.079986572266,2.85162401199341,23.0,0.0,8.0,1.9711971282959,1.78999996185303,0.0,5.28353834152222,0.0,,0.0892886519432068,0.20412415266037,1.3690824508667,3.0,1.0,0.0,0.0,0.0,0.696923434734344,0.16666667163372,3.0,0.0,0.0,0.144337564706802,3.18108296394348,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,102.0,0.0,0.0,1.28699994087219,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.800441384315491,0.0,0.0,0.0,0.0,0.0,,0.402959555387497,0.31809601187706,0.0227888133376837,10.4944448471069,1.89031219482422,9.24582481384277,0.0,0.0,5.0,0.103042848408222,9.21820735931396,32.67,0.492799282073975,0.0,0.0,8.0,9.32892513275146,0.679412364959717,,,7.99655437469482,332.353576660156,0.0,,0.0,0.492799282073975,,0.0,321.807281494141,0.100000001490116,224.778198242188,0.0,320.166931152344,0.0,0.32366344332695,188.31999206543,1.0,0.0,0.0,0.0,283.624114990234,0.0,17.1516170501709,0.0,211.265029907227,,0.0,0.0,0.058386106044054,0.0,1.0,-0.0322722084820271,0.0,0.0,0.0,0.0289655271917582,25.5416965484619,0.0,0.0,-0.021219402551651,,0.0,0.0,2.0,12.4660902023315,-0.00431462144479156,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.564000010490417,0.0,0.0,0.0,70.0,0.0,32.0,5.0,2.0,116.078997612,1.0,0.182246178388596,0.228784203529358,0.249156385660172,74.6508941650391,0.157735019922256,,-37.5808792114258,0.0,0.0,0.0,4.0,-8.6267786026001,,0.0,0.0,37.95,1.39082765579224,0.0,0.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,12.0,0.0,91.3106002807617,0.0,2.12705254554749,0.0,0.0,0.118652567267418,0.0,0.0,15.39,0.0,7.1358024691358,0.0,4.5,28.0105533599854,0.0,26.0,0.328736811876297,11.8767204284668,0.100000001490116,0.0,14.3116302490234,0.0,0.0,0.294612258672714,0.0,0.0,0.0,0.2,-0.320169031620026,19.3900165557861,0.0,0.463571906089783,0.0,-0.0151481674984097,0.0,0.0,15.3900003433228,0.16666667163372,3.4094,105.734504699707,0.0,7.13580226898193,0.214076176285744,-114.906677246094,0.0,0.0,0.0,4.5,-5.43658304214478,0.0,0.0,0.0,0.0,7.0,0.612166464328766,13.3714036941528,0.0,0.0,0.0312850810587406,0.0,4.0,0.0,253.159271240234,19.0,9.44680118560791,12.2203359603882,14.0092868804932,94.0,0.0,6.58590936660767,46.7894477844238,0.0,0.0223199930042028,275.1201171875,5.29852533340454,1422.02001953125,-0.319627434015274,422.581878662109,0.0,11.4887104034424,3.31372451782227,459.239654541016,5.9936785697937,2.0595850944519,19.1773376464844,0.0,5.24792766571045,11.9933195114136,13.8280630111694,1.34905076026917,0.671857893466949,0.615303099155426,0.0,9.05855083465576,1.69104146957397,0.0,0.846605122089386,0.0,585.7060546875,8.28534698486328,41.0,0.462066680192947,20.0,6.33510780334473,3.10999989509583,0.0,14.9622888565063,0.0,0.0,0.0585708767175674,1.40824830532074,4.65260648727417,2.0,0.977680027484894,0.0,0.0,0.0,3.58629703521729,0.908560276031494,2.0,0.0,0.333333343267441,2.48700189590454,6.56572437286377,0.5,0.0,0.0,0.0,1.60180592536926,3.11060929298401,0.0,0.0,0.0,0.0,0.0,6.48000001907349,0.0,0.0,0.0,0.0,816.0,0.0,0.0,2.9760000705719,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0555555559694767,0.0,0.0,20.0,0.0641289129853249,0.0,12.0,0.705387711524963,0.0,0.0,0.0,0.0,0.0,0.0,0.766578137874603,5.82643032073975,0.0320114493370056,19.7199764251709,0.774833261966705,20.9971122741699,0.0,0.0,4.0,0.109698332846165,27.6647415161133,6.48,2.89393281936646,0.0,0.0,20.0,26.6647415161133,3.25243210792542,0.0,0.0,20.3323707580566,1239.6875,12.0,0.0,0.0,3.60032296180725,0.0,0.0,1389.14331054688,0.831987082958221,246.086318969727,0.0,1820.95654296875,0.0,0.258293598890305,651.045715332031,1.0,0.0,0.0,0.0,1712.71203613281,0.149071201682091,28.2522621154785,0.0,1298.74731445312,0.0,0.0,0.0,0.166427701711655,0.0,2.0,-0.112346433103085,0.0,0.0,0.0,0.0193568989634514,163.7529296875,10.0,0.0,0.0122478641569614,0.0,0.0,4.0,1.0,71.1426010131836,0.00971546303480864,0.0,0.0,0.0,1.53261888027191,12.0,3.0,0.0,2.0,0.0,2.41380000114441,0.0,0.0,0.0,364.0,0.0,94.0,11.0,4.0,232.200994491577,0.0,1.37668943405151,1.72687411308289,1.26497995853424,176.495559692383,1.19495368003845,0.0,-191.806045532227,0.0,0.0,0.0,1.0,-9.07492542266846,0.0,8.0,0.0,84.344,2.30067539215088,0.0,0.0
-InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,7.0,0.0,47.7510986328125,0.0,1.0838702917099,0.0,0.0,0.191774502396584,0.0,,10.5155555555556,0.0,4.68,1.0,2.34319526627219,16.3544845581055,0.0,18.0,0.263001710176468,7.57547664642334,0.25,0.0,6.88320255279541,0.0,0.0,0.344470500946045,0.0,0.0,0.0,0.133333333333333,-0.282438278198242,8.72518348693848,0.0,0.435943245887756,0.117851130664349,-0.0438119918107986,0.0,0.0,10.5155553817749,0.234708055853844,1.0762,79.4623107910156,0.0,4.67999982833862,0.359116762876511,-65.1527404785156,0.0,1.0,0.0,2.34319519996643,-10.1065320968628,2.0,0.0,2.0,0.0,6.0,0.434947222471237,0.0,0.0,0.0,0.087752528488636,0.0,2.0,0.0,151.217269897461,14.0,9.92078113555908,8.05585861206055,15.995922088623,70.0,0.0,5.16977977752686,28.7455158233643,0.0,0.0,123.98607635498,3.95738244056702,547.049987792969,-0.207657054066658,314.845001220703,0.0,6.71494197845459,2.93905353546143,258.147766113281,3.55583953857422,2.23302531242371,13.9809827804565,0.0,4.80735492706299,11.9944458007812,9.96625518798828,1.33949875831604,0.785938322544098,0.562425374984741,0.0,6.80886173248291,1.43331587314606,1.0,0.728470623493195,0.0,480.291137695312,5.79494333267212,26.0,0.415613025426865,15.0,4.82470417022705,1.89999997615814,0.0,5.96804571151733,0.0,0.0,0.10408665984869,0.75809121131897,4.06289482116699,4.0,1.0,0.0,0.0,0.0,2.78025531768799,0.0,4.0,0.0,0.136082768440247,1.69196915626526,0.0,0.428571432828903,0.894427180290222,0.0,0.0,0.997730374336243,0.0,,0.0,0.0,0.0,0.0,55.7299995422363,0.0,0.0,0.0,0.0,295.0,0.0,0.0,0.300999999046326,0.0,0.75,0.0,0.0,0.0912870913743973,0.0,0.0,1.0,0.13458089530468,0.0,0.0,15.0,0.137203335762024,0.0,6.0,0.655529499053955,0.0,0.0,0.0,0.0,0.0,0.0,0.537481784820557,2.7862286567688,0.0291093904525042,16.6289024353027,1.19965994358063,17.1316604614258,0.0,0.0,2.0,0.124223209917545,22.3809471130371,58.13,1.77866232395172,0.0,0.0,15.0,20.4916648864746,2.972580909729,0.0,0.0,18.685188293457,790.654052734375,0.0,0.0,0.0,3.55309414863586,0.0,0.0,916.618713378906,0.387012928724289,149.398895263672,0.0,1229.02124023438,0.0,0.208086460828781,393.800354003906,1.0,0.0,0.0,1.0,1025.06628417969,0.0592965446412563,35.023494720459,0.0,809.783386230469,,0.0,0.0,0.15338571369648,0.0,1.0,-0.0453727915883064,0.0,0.0,0.0,0.0108600566163659,37.8171920776367,2.0,0.0,-0.0507097020745277,0.0,0.142857149243355,0.0,3.0,18.26833152771,0.0264736991375685,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,3.0,-1.66919994354248,0.0,0.0,0.0,163.0,0.0,70.0,6.0,0.0,182.11799621582,2.0,0.826600134372711,10.1750555038452,1.24492335319519,165.44612121582,1.28403961658478,,-135.652603149414,0.0,0.0,0.0,4.0,-21.0425109863281,0.0,0.0,0.0,49.7922,1.67326772212982,0.0,0.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.0,10.0,1.0,22.1271991729736,0.0,,0.0,0.0,,0.0,0.0,12.4567474048443,0.0,5.55765595463138,1.0,3.02972651605232,13.5580348968506,0.0,19.0,,1.68811810016632,0.0,0.0,6.43187379837036,0.0,0.0,,0.0,0.0,0.0,0.176470588235294,,,0.0,,0.235702261328697,,0.0,0.0,12.4567470550537,0.287457466125488,3.0523,,0.0,5.55765581130981,0.474854648113251,,0.0,0.0,0.0,3.02972650527954,,2.0,0.0,2.0,0.0,16.0,,,0.0,0.0,0.277933925390244,0.0,3.0,0.0,,16.0,9.89373207092285,8.54774475097656,31.9720726013184,80.0,0.0,4.95305967330933,26.821964263916,0.0,,,3.49143624305725,244.080001831055,-0.350755363702774,,0.0,,2.43306875228882,,3.40983009338379,1.69454097747803,,0.0,5.0,11.9989995956421,11.5436058044434,0.873986423015594,,,0.0,7.70270872116089,,0.0,0.527350664138794,0.0,,6.80506134033203,21.0,0.27908980846405,17.0,5.40193462371826,1.46000003814697,0.0,,0.0,0.0,,1.03745746612549,4.29859685897827,5.0,,0.0,0.0,0.0,2.8039402961731,0.0,5.0,0.5,0.25,2.17042803764343,0.0,0.5,0.338061690330505,0.0,0.0,1.28603947162628,0.0,0.0,0.0,0.0,1.0,0.0,132.679992675781,0.0,1.0,1.0,1.0,473.0,0.0,0.0,1.51699995994568,0.0,1.0,0.0,0.0,0.113077633082867,0.0,0.0,3.0,0.107108667492867,0.0,0.0,17.0,0.114507332444191,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0573123581707478,,26.3055934906006,,23.2737045288086,0.0,0.0,3.0,,33.297119140625,132.68,2.32489705085754,0.0,0.0,17.0,26.7674541473389,3.07844924926758,0.0,0.0,27.6612510681152,883.160827636719,10.0,0.0,0.0,3.4332103729248,0.0,1.0,1021.52349853516,0.335922211408615,,1.0,1378.6884765625,0.0,,,1.0,0.0,1.0,0.0,1044.98400878906,0.0239986199885607,,0.0,950.627868652344,0.0,0.0,0.0,0.50411731004715,0.0,0.0,-0.326386094093323,1.0,0.0,0.0,0.0941291823983192,,0.0,0.0,0.015651723369956,0.0,0.512992799282074,4.0,4.0,,-0.0442486554384232,0.75394743680954,0.0,0.0,2.52506470680237,10.0,3.0,0.0,0.0,1.0,0.239399999380112,0.0,0.0,0.0,251.0,1.0,80.0,9.0,0.0,234.171997070312,2.0,0.638012588024139,,0.831232190132141,,0.710414528846741,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,59.4188,,0.0,0.0
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,1.0,3.0,0.0,17.6518993377686,0.0,0.368317812681198,0.0,0.0,0.196515426039696,0.0,0.0,4.0,0.0,3.0,0.0,4.0,7.80203485488892,0.0,1.0,0.2557313144207,0.0,0.0,0.0,0.0,0.0,0.0,0.361882597208023,0.0,0.0,0.0,0.333333333333333,-0.182673215866089,2.85128378868103,0.0,0.359272062778473,0.0,-0.076619490981102,1.0,0.0,4.0,0.0,0.8291,29.1590461730957,0.0,3.0,0.0,-14.7190742492676,0.0,0.0,0.0,4.0,-6.17369079589844,0.0,0.0,0.0,0.0,0.0,0.486284583806992,32.3519897460938,0.0,0.0,0.183878690004349,0.0,1.0,0.0,51.4169387817383,4.0,5.67785978317261,3.24924850463867,34.9693794250488,10.0,0.0,1.49870717525482,9.83596515655518,0.0,0.113972008228302,25.9545440673828,0.616001963615417,52.0200004577637,-0.362280130386353,181.135437011719,0.0,3.10999298095703,0.327326834201813,91.4346008300781,4.20024538040161,0.0,10.9561157226562,0.0,3.0,11.998706817627,3.41421365737915,0.0,0.528099417686462,0.727642238140106,0.0,1.91421353816986,1.57319891452789,0.0,0.0,0.0,251.507110595703,1.0,9.0,0.0,3.0,0.5,1.46000003814697,0.0,1.92264473438263,0.0,0.0,0.29079881310463,0.0,0.0,1.0,0.886027991771698,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.426999986171722,0.0,0.5,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.638117432594299,0.0,0.0,0.0,0.0,0.0,0.0,0.322112649679184,0.237558767199516,0.0385970212519169,12.4872226715088,1.37178456783295,5.61592149734497,0.0,0.0,1.0,0.129176124930382,4.93198585510254,9.23,0.0,0.0,0.0,3.0,2.95173740386963,0.0,0.0,0.0,0.0,94.6600875854492,0.0,0.0,0.0,0.0,0.0,0.0,74.3696670532227,0.0,78.4117660522461,0.0,46.1764297485352,0.0,0.717675685882568,143.288055419922,1.0,0.0,0.0,0.0,19.0570583343506,0.0,32.7052536010742,0.0,0.0,0.0,0.0,0.0,0.231503203511238,0.0,0.0,-0.183451265096664,0.0,0.0,0.0,0.0894276946783066,5.23989105224609,0.0,0.0,-0.0217280369251966,0.0,0.0,0.0,0.0,1.99181926250458,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.487399995326996,0.0,0.0,0.0,14.0,0.0,10.0,2.0,1.0,75.4739980697632,0.0,0.0,23.2182369232178,0.0,102.723663330078,0.0,0.0,-51.8534545898438,0.0,0.0,0.0,1.0,-21.749137878418,0.0,0.0,0.0,17.729,0.560321271419525,0.0,0.0
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,6.0,0.0,39.3218994140625,0.0,0.911189258098602,3.0,0.0,0.207347333431244,,,11.0,0.0,5.625,1.0,6.4,14.4660701751709,,10.0,0.25128647685051,0.5,0.0,,2.30940103530884,0.0,0.0,0.375551462173462,0.0,0.0,0.0,0.5,-0.331702560186386,7.33229446411133,0.0,0.637891352176666,0.0,-0.0794980153441429,0.0,,11.0,0.0,0.1478,48.5873794555664,0.0,5.625,0.0,-42.914379119873,0.0,0.0,0.0,6.40000009536743,-10.2851419448853,0.0,0.0,4.0,0.0,3.0,0.376991599798203,77.861213684082,0.0,0.0,0.174220487475395,0.0,5.0,0.0,80.788703918457,11.0,7.68625926971436,6.53338575363159,16.0169315338135,44.0,0.0,3.13038468360901,21.8339290618896,0.0,0.216468244791031,71.3559188842773,2.30835723876953,290.049987792969,-0.298965930938721,224.607177734375,,3.34236454963684,0.925825417041779,198.382339477539,3.34587550163269,0.627686977386475,9.29237651824951,0.0,4.45943164825439,11.9989995956421,8.85337162017822,0.238752201199532,0.68603378534317,0.556732714176178,,5.05774927139282,1.57161569595337,0.0,0.110862195491791,,281.827667236328,4.533371925354,21.0,0.0,10.0,2.18682599067688,1.57000005245209,0.0,4.90077352523804,0.0,,0.164832636713982,1.0206207036972,1.76289176940918,5.0,0.783531785011292,0.0,0.0,0.0,1.05156683921814,0.16666667163372,5.0,0.0,0.0,0.38490018248558,1.41421353816986,0.5,1.0,0.0,0.0,0.0,1.78885436058044,,0.0,,0.0,0.0,66.8099975585938,0.0,0.0,0.0,0.0,172.0,0.0,0.0,-0.981000006198883,,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.624448537826538,0.0,0.0,0.0,0.0,0.0,,0.551538705825806,1.05103504657745,0.0258344858884811,14.0433835983276,0.497641354799271,11.910008430481,0.0,0.0,5.0,0.124270685017109,14.5465745925903,66.81,0.9112309217453,0.0,0.0,10.0,12.4358568191528,1.44181478023529,,,13.7676706314087,380.457885742188,0.0,0.0,0.0,1.50505578517914,,0.0,388.2646484375,0.38867512345314,89.5254974365234,0.0,439.376892089844,0.0,0.337355077266693,317.692077636719,1.0,0.0,0.0,2.0,357.978179931641,0.0,37.8869285583496,0.0,324.009460449219,,0.0,0.0,0.331898510456085,0.0,1.0,-0.0683930963277817,0.0,0.0,0.0,-0.106270141899586,27.4230270385742,2.0,0.0,0.0788701996207237,,0.56462162733078,0.0,0.0,13.301643371582,-0.101844497025013,0.0,0.0,0.0,0.25,0.0,11.0,0.0,0.0,0.0,-1.02520000934601,0.0,0.0,0.0,92.0,0.0,44.0,5.0,2.0,148.076996803284,3.0,0.269924283027649,10.9141082763672,0.355671763420105,135.081680297852,0.237942516803741,,-119.309722900391,0.0,0.0,0.0,2.0,-28.5945510864258,0.0,0.0,0.0,38.73,1.52033162117004,0.0,0.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,2.0,3.0,1.0,22.619499206543,0.0,0.506941020488739,2.0,0.0,0.191932216286659,0.0,0.0,6.0,0.0,2.22222222222222,0.0,3.0,3.98441410064697,0.0,4.0,0.235915765166283,0.0,0.0,0.0,0.0,0.0,0.0,0.747263312339783,0.0,0.0,0.0,0.2,-0.641654312610626,3.16481924057007,0.0,0.3725506067276,0.0,-0.141451686620712,2.0,0.0,6.0,0.0,-0.46,60.1136245727539,0.0,2.22222232818604,0.0,-51.6179046630859,1.0,1.0,0.0,3.0,-11.3790864944458,0.0,0.0,1.0,0.0,3.0,0.252230882644653,126.630653381348,0.0,0.0,0.304435521364212,0.0,1.0,0.0,20.331413269043,6.0,8.18281364440918,4.200599193573,34.9701538085938,22.0,0.0,2.0257134437561,10.8175859451294,0.0,0.446466863155365,17.4580211639404,1.73519885540009,19.0400009155273,-0.328706383705139,71.6832885742188,0.0,4.34109354019165,0.560031235218048,61.5524559020996,4.07099580764771,0.0,15.305570602417,0.0,3.58496260643005,11.998706817627,5.154700756073,0.0,0.640151858329773,0.609309792518616,0.0,2.64273452758789,1.23409128189087,1.0,0.0,0.0,156.997695922852,2.48803377151489,8.0,0.0,5.0,1.33333337306976,1.24000000953674,0.0,2.05044746398926,0.0,0.0,0.354477733373642,0.666666686534882,0.0,1.0,0.553533136844635,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.2999992370605,0.0,0.0,1.0,0.0,29.0,0.0,0.0,0.570999979972839,0.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.252736687660217,0.0,0.0,0.0,0.0,0.0,0.0,0.217018008232117,0.931611061096191,0.0539634749293327,22.9744453430176,8.33858966827393,9.56765842437744,0.0,0.0,1.0,0.16018009185791,19.0548820495605,40.13,1.33333337306976,0.0,0.0,5.0,15.7279424667358,0.0,0.0,0.0,0.0,210.162460327148,0.0,0.0,0.0,0.0,0.0,0.0,200.022796630859,0.423858374357224,-140.261764526367,0.0,194.496383666992,0.0,0.382776528596878,243.543807983398,1.0,0.0,1.0,1.0,98.8671493530273,0.067763090133667,55.4252815246582,0.0,0.0,0.0,0.0,0.0,0.332954734563828,0.0,0.0,-0.10978115350008,0.0,0.0,0.0,-0.157440677285194,6.38910913467407,0.0,0.0,0.100744463503361,0.0,0.5,0.0,0.0,2.59289240837097,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.965200006961823,0.0,0.0,0.0,24.0,0.0,22.0,2.0,0.0,126.925996780396,1.0,0.437030732631683,12.8959312438965,0.0,211.945053100586,0.0,0.0,-181.991348266602,0.0,0.0,0.0,0.0,-40.1197090148926,0.0,0.0,0.0,21.1875,0.607430815696716,0.0,0.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,7.0,0.0,49.5388984680176,0.0,0.491490513086319,3.0,0.0,0.141492024064064,0.0,,8.59171597633136,0.0,3.80622837370242,0.0,1.8595041322314,16.9504833221436,,14.0,0.358140707015991,5.57554531097412,0.0,0.0,8.83114051818848,0.0,1.0,0.282318741083145,0.0,0.0,0.0,0.153846153846154,-0.26302894949913,10.3137950897217,0.0,0.379592329263687,0.117851130664349,-0.0451931469142437,0.0,0.0,8.59171581268311,0.234708055853844,2.3678,50.8624725341797,0.0,3.80622839927673,0.310301214456558,-47.3872261047363,0.0,0.0,0.0,1.85950410366058,-8.14198589324951,1.0,0.0,1.0,0.0,8.0,0.377031475305557,49.9519271850586,0.0,0.0,0.206126391887665,0.0,2.0,0.0,129.297271728516,12.0,8.72925853729248,7.16986751556396,15.9959192276001,60.0,0.0,4.28429269790649,27.2055168151855,0.0,0.117685616016388,120.462867736816,2.93761372566223,493.019989013672,-0.316523253917694,304.621459960938,,6.69343566894531,1.9756555557251,283.807800292969,5.32294368743896,1.38513076305389,15.7695827484131,0.0,4.58496236801147,11.8500003814697,8.38890552520752,0.811331570148468,0.829864978790283,0.540516436100006,0.0,5.89817810058594,1.29714024066925,0.0,0.448507010936737,0.0,374.500366210938,4.91881608963013,24.0,0.258580714464188,13.0,4.09520864486694,2.33999991416931,0.0,8.36298561096191,0.0,0.0,0.170934543013573,0.537457466125488,3.47019290924072,2.0,0.882314383983612,0.0,0.0,0.0,2.41545534133911,0.0,2.0,0.0,0.0833333358168602,1.60457706451416,1.86186528205872,0.428571432828903,0.0,0.0,0.0,1.09054040908813,0.669432938098907,,0.0,0.0,0.0,0.0,18.4599990844727,0.0,0.0,0.0,0.0,197.0,0.5,0.0,2.64800000190735,0.0,0.75,0.0,2.0,0.0294627826660872,0.0,0.0,0.0,0.0580769516527653,0.0,0.0,13.0,0.0647992268204689,0.0,6.0,0.717681288719177,0.0,0.0,0.0,0.0,0.0,0.0,0.668644785881042,0.0265038404613733,0.0371527820825577,13.5489377975464,0.999872922897339,14.3283681869507,0.0,0.0,2.0,0.0476536974310875,19.1028366088867,18.46,1.32770919799805,0.0,0.0,13.0,15.3283681869507,2.12406396865845,0.0,0.0,10.9962759017944,613.731811523438,6.0,0.0,0.0,2.34669089317322,0.0,0.0,692.272216796875,0.235702261328697,184.790618896484,0.0,906.129028320312,0.0,0.338667839765549,395.451049804688,1.0,0.0,0.0,0.0,735.337097167969,0.0138888889923692,34.9519195556641,0.0,485.552154541016,,0.0,0.0,0.301699161529541,0.0,0.0,-0.233780384063721,0.0,0.0,0.0,0.0791313424706459,33.3439178466797,5.0,0.0,0.00869257375597954,0.0,0.0,3.0,2.0,17.0318393707275,-0.00417374027892947,0.0,0.0,0.0,1.65096366405487,6.0,3.0,0.0,1.0,0.0,-0.162799999117851,0.0,0.0,0.0,140.0,0.0,60.0,6.0,1.0,152.107995986938,0.0,0.473270982503891,8.54535961151123,0.643812596797943,119.830833435059,0.595945954322815,,-111.64323425293,0.0,0.0,0.0,3.0,-19.1823348999023,0.0,3.0,0.0,46.56,1.4593198299408,0.0,0.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,6.0,2.0,44.6988983154297,0.0,0.191743209958076,0.0,0.0,0.293557733297348,0.0,0.0,8.1,0.0,3.40828402366864,0.0,1.99111111111111,11.5280704498291,0.0,12.0,0.261033535003662,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.254258751869202,0.0,0.0,0.0,0.1,-0.265441298484802,7.65008211135864,0.0,0.44500520825386,0.0,-0.051495797932148,0.0,0.0,8.10000038146973,0.0680413842201233,0.8596,32.9937973022461,0.0,3.40828394889832,0.184195280075073,-34.444896697998,0.0,0.0,0.0,1.99111115932465,-6.68233394622803,0.0,0.0,0.0,0.0,9.0,0.273022800683975,55.2995338439941,0.0,0.0,0.0930308029055595,0.0,1.0,0.0,96.7708511352539,10.0,8.16068172454834,5.79499959945679,15.9949178695679,46.0,0.0,2.92775654792786,21.9899291992188,0.0,0.153512328863144,101.026916503906,2.00138759613037,310.029998779297,-0.347122937440872,268.637329101562,0.0,7.81492185592651,1.2537579536438,280.452239990234,4.83090114593506,0.752830326557159,21.6943416595459,0.0,4.32192802429199,11.9935121536255,7.56047773361206,0.381072014570236,0.777408599853516,0.501892864704132,0.0,4.73638200759888,1.21992087364197,0.0,0.162390694022179,0.0,304.929077148438,4.06383609771729,20.0,0.0253119710832834,10.0,3.13352584838867,1.89999997615814,0.0,5.21259832382202,0.0,0.0,0.118950508534908,0.6910440325737,2.33458280563354,3.0,0.846487641334534,0.0,0.0,0.0,1.39430165290833,0.0,3.0,0.0,0.117851130664349,0.830066502094269,0.825481832027435,0.5,0.0,0.0,0.0,0.144337564706802,0.965489387512207,0.0,0.0,0.0,2.0,0.0,61.2700004577637,0.0,0.0,0.0,0.0,116.0,0.0,0.0,0.0719999969005585,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0240562614053488,0.0,0.0,10.0,0.0375987067818642,2.0,6.0,0.745741248130798,0.0,0.0,0.0,0.0,0.0,0.0,0.778539597988129,2.21592998504639,0.0602238141000271,11.4944448471069,2.15777158737183,10.9965543746948,0.0,0.0,1.0,0.0250642020255327,14.3289251327515,61.27,1.40924251079559,0.0,0.0,10.0,13.8823909759521,1.94750583171844,0.0,0.0,8.19063568115234,481.896209716797,6.0,0.0,0.0,2.06838130950928,0.0,0.0,524.850402832031,0.23848395049572,177.046051025391,0.0,662.774597167969,0.0,0.332431435585022,376.07177734375,1.0,0.0,0.0,0.0,554.458435058594,0.0196418557316065,40.2445983886719,0.0,267.417816162109,0.0,0.0,0.25,0.186346635222435,0.0,0.0,-0.0911379382014275,0.0,0.0,0.0,-0.0213753432035446,23.0308876037598,6.0,0.0,0.0269944109022617,0.0,0.0,3.0,0.0,13.13623046875,-0.0351531729102135,0.0,0.0,0.0,1.65096366405487,6.0,2.0,0.0,0.0,0.0,-1.48860001564026,0.0,0.0,0.0,84.0,0.0,46.0,5.0,1.0,128.089997291565,0.0,0.388455599546432,5.27326965332031,0.43373367190361,91.5912780761719,0.356309950351715,0.0,-95.6195449829102,0.0,0.0,0.0,0.0,-18.5502586364746,0.0,3.0,0.0,41.8188,2.24574089050293,0.0,0.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,2.0,10.0,2.0,80.6044006347656,0.0,1.34762632846832,0.0,0.0,0.154352858662605,0.0,0.0,13.4320987654321,0.0,5.76,0.0,3.48444444444444,12.6384840011597,0.0,24.0,0.306717485189438,7.25204372406006,0.0,0.0,15.8385400772095,0.0,0.0,0.489942103624344,0.0,0.0,0.0,0.111111111111111,-0.59085613489151,13.038537979126,0.0,0.460750102996826,0.0,-0.0629604905843735,2.0,0.0,13.4320983886719,0.136082768440247,3.7486,122.604316711426,0.0,5.76000022888184,0.368390560150146,-147.857299804688,0.0,0.0,0.0,3.48444437980652,-15.7553882598877,0.0,0.0,0.0,0.0,7.0,0.404739648103714,39.4073524475098,0.0,0.0,0.136348307132721,0.0,2.0,0.0,127.638145446777,17.0,9.86156463623047,10.593695640564,34.970157623291,86.0,0.0,5.89441823959351,37.4415168762207,0.0,0.078776516020298,153.927963256836,4.70290756225586,628.039978027344,-0.301806271076202,255.152603149414,0.0,10.3139400482178,3.19262623786926,307.706726074219,6.08218145370483,2.00318169593811,20.6178855895996,0.0,5.08746290206909,11.9985208511353,12.4138488769531,1.32037937641144,0.660817742347717,0.550136566162109,0.0,8.05855083465576,1.41562628746033,0.0,0.750921726226807,0.0,460.835052490234,7.5029935836792,29.0,0.380648612976074,18.0,6.08022594451904,2.45000004768372,0.0,9.67837619781494,0.0,0.0,0.102954588830471,1.35105729103088,4.21766519546509,2.0,0.92122346162796,0.0,0.0,0.0,3.41826200485229,0.0,2.0,0.0,0.333333343267441,2.09337735176086,0.0,0.5,0.0,0.0,0.0,1.29687428474426,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,552.0,0.0,0.0,1.65600001811981,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0481125228106976,0.0,0.0,18.0,0.116352938115597,2.0,12.0,0.510057926177979,0.0,0.0,0.0,0.0,0.0,0.0,0.615115225315094,1.47816967964172,0.0412157885730267,33.1454849243164,3.07699227333069,22.2358455657959,0.0,0.0,2.0,0.103357166051865,33.4716911315918,52.04,2.9750542640686,0.0,0.0,18.0,37.3562355041504,3.38035488128662,0.0,0.0,24.1393203735352,1203.39184570312,12.0,0.0,0.0,4.61595249176025,0.0,0.0,1366.18395996094,0.729695737361908,10.062783241272,0.0,1817.27648925781,0.0,0.249430686235428,603.278015136719,1.0,0.0,0.0,0.0,1670.65222167969,0.109108947217464,52.1133918762207,0.0,1161.79333496094,0.0,0.0,0.100000001490116,0.0922558382153511,0.0,0.0,-0.0219810679554939,0.0,0.0,0.0,-0.0463068820536137,74.5207672119141,10.0,0.0,0.0321035832166672,0.0,0.0,6.0,1.0,35.2330589294434,-0.00403363490477204,0.0,0.0,0.0,4.50854015350342,12.0,0.0,0.0,2.0,0.0,1.21580004692078,0.0,0.0,0.0,274.0,0.0,86.0,9.0,0.0,255.062994003296,0.0,1.29484522342682,4.92204761505127,1.36088800430298,245.089813232422,1.53873026371002,0.0,-295.571319580078,0.0,0.0,0.0,1.0,-31.4955081939697,0.0,6.0,0.0,74.5348,2.012535572052,0.0,0.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,6.0,2.0,33.5686988830566,0.0,0.863488912582397,4.0,0.0,0.178178027272224,0.0,,10.0,0.0,5.76,1.0,4.48,13.6432771682739,,10.0,0.28134548664093,2.38110160827637,0.0,,1.04004192352295,0.0,2.0,0.305453777313232,0.0,0.0,0.0,0.555555555555556,-0.299861937761307,7.61713838577271,0.0,0.371608078479767,0.0,-0.0648863017559052,0.0,,10.0,0.0,1.2627,38.3845710754395,0.0,5.76000022888184,0.0,-37.6818771362305,0.0,0.0,0.0,4.48000001907349,-8.1538782119751,0.0,0.0,2.0,0.0,6.0,0.613109767436981,82.8457870483398,0.0,0.0,0.25398251414299,0.0,5.0,0.0,87.2795257568359,10.0,7.54732418060303,5.87120962142944,15.9982604980469,38.0,0.0,3.10312223434448,21.0387229919434,0.0,0.233703285455704,85.6817245483398,1.88195192813873,310.049987792969,-0.355057597160339,246.210601806641,,5.83218812942505,1.06651949882507,241.703308105469,3.3343243598938,0.493277877569199,16.4522743225098,0.0,4.32192802429199,11.9963998794556,7.98312759399414,0.25351893901825,0.771980822086334,0.580280125141144,,4.71874380111694,1.56499791145325,0.0,0.103751324117184,,271.645538330078,3.55457329750061,21.0,0.0,9.0,2.39565467834473,1.46000003814697,0.0,5.39644289016724,0.0,,0.237734392285347,0.5,1.47517478466034,5.0,0.766296684741974,0.0,0.0,0.0,0.642228543758392,0.0,5.0,0.0,0.16666667163372,0.380039840936661,1.65096366405487,0.5,1.0,0.0,0.0,0.0,0.200000002980232,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,134.0,0.0,0.0,1.20099997520447,,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.694546222686768,0.0,0.0,0.0,1.0,0.0,,0.681831419467926,0.0361380092799664,0.04641093313694,12.6289024353027,0.80745404958725,10.744101524353,1.0,0.0,5.0,0.113361321389675,12.5189418792725,76.75,1.08925569057465,0.0,0.0,9.0,12.4082860946655,1.17258894443512,,,10.4906749725342,352.085113525391,0.0,0.0,0.0,0.735702276229858,,0.0,351.712280273438,0.120710678398609,137.929901123047,0.0,373.659515380859,0.0,0.340709775686264,348.001770019531,1.0,0.0,1.0,1.0,332.0087890625,0.0158113874495029,39.4539031982422,0.0,234.012908935547,,0.0,0.0,0.157817542552948,0.333333343267441,1.0,-0.112798593938351,0.0,0.5,0.0,0.0917155742645264,27.0971984863281,0.0,0.0,-0.083014041185379,,0.25,0.0,2.0,13.1557903289795,0.0257974360138178,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,-0.190099999308586,0.0,0.0,0.0,85.0,0.0,38.0,5.0,1.0,134.073997497559,1.0,0.203561648726463,9.73213672637939,0.164600849151611,108.280708312988,0.118591137230396,,-106.298454284668,0.0,0.0,0.0,3.0,-23.0016307830811,0.0,0.0,0.0,37.7645,1.35720670223236,0.0,0.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0,6.0,1.0,45.4310989379883,0.0,0.15845713019371,0.0,0.0,0.254462748765945,0.0,0.0,8.1,0.0,3.40828402366864,0.0,1.99111111111111,13.2812767028809,0.0,12.0,0.294947564601898,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.23706641793251,0.0,0.0,0.0,0.1,-0.194071486592293,8.36604976654053,0.0,0.499337285757065,0.0,-0.0456375144422054,0.0,0.0,8.10000038146973,0.0680413842201233,1.5858,44.0079689025879,0.0,3.40828394889832,0.184195280075073,-36.0265808105469,0.0,0.0,0.0,1.99111115932465,-8.47194766998291,0.0,0.0,1.0,0.0,8.0,0.207449063658714,54.2762908935547,0.0,0.0,0.121193401515484,0.0,1.0,0.0,141.627639770508,10.0,8.35476589202881,6.21764945983887,15.9949169158936,46.0,0.0,3.1390814781189,23.316722869873,0.0,0.125973582267761,115.941719055176,2.22251844406128,351.019989013672,-0.348686784505844,328.71337890625,0.0,8.0241527557373,1.4769674539566,269.097137451172,4.77324533462524,0.775159418582916,18.6238098144531,0.0,4.32192802429199,11.8500003814697,7.56047773361206,0.479032725095749,0.792839884757996,0.561788499355316,0.0,4.73638200759888,1.26857483386993,0.0,0.183215394616127,0.0,376.578216552734,4.04189395904541,21.0,0.0505410879850388,10.0,3.28412985801697,2.11999988555908,0.0,6.07874441146851,0.0,0.0,0.151603564620018,0.675528645515442,2.02984499931335,2.0,0.874026417732239,0.0,0.0,0.0,1.56730246543884,0.200000002980232,2.0,0.0,0.16666667163372,0.786590874195099,1.94416129589081,0.5,0.0,0.0,0.0,0.232307806611061,2.40685200691223,0.0,0.0,0.0,1.0,0.0,35.25,0.0,0.0,0.0,0.0,117.0,0.0,0.0,0.745000004768372,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0240562614053488,0.0,0.0,10.0,0.0477660782635212,1.0,6.0,0.762933552265167,0.0,0.0,0.0,0.0,0.0,0.0,0.62456613779068,0.023870250210166,0.043225284665823,11.1344566345215,3.3906729221344,10.8303689956665,0.0,0.0,1.0,0.0189404953271151,13.9965543746948,35.25,1.5738000869751,0.0,0.0,10.0,13.1627397537231,1.63432478904724,0.0,0.0,6.8303689956665,493.006164550781,6.0,0.0,0.0,2.11185693740845,0.0,0.0,535.625183105469,0.295712292194366,226.572250366211,0.0,676.755126953125,0.0,0.425884425640106,352.713714599609,1.0,0.0,0.0,0.0,562.710083007812,0.0481125228106976,38.286937713623,0.0,251.54670715332,0.0,0.0,0.0,0.16592912375927,0.0,0.0,-0.0918105766177177,0.0,0.0,0.0,0.00808273255825043,24.6578731536865,5.0,0.0,0.00743920495733619,0.0,0.0,3.0,0.0,14.2412748336792,-0.039257850497961,0.0,0.0,0.0,1.65096366405487,6.0,2.0,0.0,1.0,0.0,0.154499992728233,0.0,0.0,0.0,88.0,0.0,46.0,5.0,2.0,126.093997001648,0.0,0.559739589691162,15.1002378463745,0.490197271108627,102.141136169434,0.502622425556183,0.0,-83.6165771484375,0.0,0.0,0.0,0.0,-19.6631278991699,0.0,3.0,0.0,42.1434,2.1288480758667,0.0,0.0
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,1.0,10.0,0.0,66.6689987182617,0.0,1.11506736278534,3.0,0.0,0.263972848653793,0.0,,14.0625,0.0,6.07438016528926,0.0,4.42361111111111,21.6081047058105,0.0,21.0,0.230248644948006,3.30917620658875,0.0,0.0,6.24414920806885,0.0,0.0,0.328688085079193,0.0,1.48550200462341,0.0,0.3125,-0.413358598947525,11.6522302627563,0.0,0.474604874849319,0.0,-0.037190780043602,1.0,0.0,14.0625,0.0833333358168602,3.0605,105.03059387207,0.0,6.07438039779663,0.142258897423744,-132.086624145508,0.0,1.0,0.0,4.42361116409302,-11.8841228485107,0.0,0.0,4.0,1.0,7.0,0.404879003763199,33.0995979309082,0.0,0.0,0.293838292360306,0.0,5.0,0.0,214.514282226562,16.0,9.36204051971436,10.3751459121704,34.9688529968262,76.0,0.0,5.45059251785278,35.707893371582,0.0,0.0585540309548378,269.773468017578,4.22319841384888,721.039978027344,-0.329390615224838,379.481231689453,0.0,9.27337265014648,2.20563387870789,477.236114501953,4.72073125839233,1.26981544494629,16.4048328399658,0.0,5.0,11.8500003814697,12.1817979812622,0.832979381084442,0.757385015487671,0.473660260438919,0.0,7.45352554321289,1.35314416885376,0.0,0.288463473320007,0.0,532.183410644531,7.00832557678223,31.0,0.19760462641716,16.0,5.00595092773438,2.33999991416931,0.0,7.46129083633423,0.0,0.0,0.233604103326797,1.74740028381348,3.30219078063965,3.0,0.94144594669342,0.0,0.0,0.20412415266037,2.51620221138,0.814325273036957,3.0,0.0,0.492799282073975,1.13288927078247,3.27931785583496,0.5,0.0,0.144337564706802,0.0,0.835861206054688,2.30619406700134,,1.88988161087036,0.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0,0.0,468.0,0.333333343267441,0.0,2.39499998092651,0.0,1.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0277777779847383,0.0,0.0,16.0,0.0428372696042061,0.0,6.0,0.671311914920807,0.0,0.0,0.0,0.0,0.0,0.0,0.844242811203003,4.10832357406616,0.0290205646306276,26.0361614227295,0.088158406317234,19.6121978759766,0.0,0.0,5.0,0.0956956148147583,29.334680557251,35.53,3.12545800209045,0.0,0.0,16.0,28.7770557403564,3.51371598243713,0.0,0.0,20.6121978759766,855.650634765625,6.0,0.0,0.0,4.50476217269897,0.0,0.0,941.813537597656,0.956938564777374,193.679443359375,0.0,1228.58508300781,0.102062076330185,0.26183408498764,710.900695800781,1.0,0.0,0.0,1.0,1113.06481933594,0.0756873562932014,37.428150177002,0.0,891.785461425781,0.0,0.0170103460550308,0.0,0.446959018707275,0.0,0.0,-0.230215713381767,0.0,0.0,0.0,-0.0790661796927452,71.942626953125,6.0,0.0,0.168839812278748,0.0,0.0,2.0,0.0,34.6996269226074,-0.107814475893974,0.816496610641479,0.0,0.0,0.793700516223907,6.0,9.0,1.39247667789459,0.0,0.0,2.02690005302429,1.0,0.0,0.0,236.0,0.0,76.0,9.0,3.0,227.581994056702,1.0,1.03552746772766,1.47643411159515,1.05181860923767,185.801788330078,1.09878897666931,,-233.664581298828,0.0,0.0,0.0,1.0,-21.0233154296875,0.0,4.0,0.0,62.792,3.07587265968323,0.0,0.0
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,10.0,0.0,47.3484992980957,0.0,0.882849156856537,5.0,0.0,0.434321135282516,0.0,,13.0,0.0,10.0833333333333,1.0,8.33333333333333,25.6685543060303,,12.0,0.104116447269917,9.65811824798584,0.0,0.0,0.0,0.0,6.0,0.144451707601547,0.0,0.0,0.0,0.75,-0.103512912988663,9.43985462188721,0.0,0.526045620441437,0.0,-0.0163079854100943,0.0,,13.0,0.0,3.3502,27.1706390380859,0.0,10.0833330154419,0.0,-19.4702568054199,0.0,0.0,0.0,8.33333301544189,-3.06744980812073,0.0,0.0,4.0,0.0,3.0,0.408062785863876,0.0,0.0,0.0,0.173766374588013,0.0,9.0,0.0,160.92431640625,13.0,7.99682807922363,8.95952987670898,16.0168170928955,48.0,0.0,5.42924308776855,35.2714462280273,0.0,0.0,115.317039489746,3.44952630996704,1000.03002929688,-0.275211811065674,371.050567626953,,4.66133260726929,2.15503239631653,265.891784667969,3.42441630363464,1.28208804130554,10.7478485107422,0.0,4.70043992996216,11.9989995956421,9.94131088256836,0.697569608688354,0.800678789615631,0.494006186723709,,6.34606504440308,1.42811465263367,0.0,0.466643810272217,0.0,433.699157714844,4.26583766937256,35.0,0.231685176491737,12.0,3.009202003479,2.23000001907349,0.0,4.45707702636719,0.0,,0.0627406388521194,0.20412415266037,1.91861128807068,3.0,1.0,0.0,0.0,0.0,1.18972265720367,0.100000001490116,3.0,0.0,0.0,0.82887876033783,3.94930672645569,0.5,1.0,0.0,0.0,0.450523793697357,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,314.0,0.0,0.0,3.56299996376038,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,12.0,0.0,0.0,0.0,0.85554826259613,0.0,0.0,0.0,0.0,0.0,0.0,0.613078892230988,2.94465589523315,0.0247818063944578,14.4944448471069,0.621802270412445,13.2458248138428,0.0,0.0,9.0,0.0935235992074013,13.218207359314,32.67,0.492799282073975,0.0,0.0,12.0,13.3289251327515,0.594861328601837,,0.0,12.3289251327515,570.298889160156,0.0,0.0,0.0,0.492799282073975,0.0,0.0,562.29638671875,0.100000001490116,308.401977539062,0.0,567.144653320312,0.0,0.227353751659393,310.785247802734,1.0,0.0,0.0,0.0,537.389099121094,0.0,17.8206081390381,0.0,474.413299560547,,0.0,0.0,0.0583857148885727,0.0,1.0,-0.0322742648422718,0.0,0.0,0.0,0.0289573762565851,51.4010124206543,0.0,0.0,-0.0211942940950394,,0.0,0.0,6.0,25.8282413482666,-0.00434269802644849,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,-1.71599996089935,0.0,0.0,0.0,174.0,0.0,48.0,9.0,2.0,164.122996330261,1.0,0.182246178388596,0.0,0.207735031843185,62.6485862731934,0.182246178388596,,-44.8934631347656,0.0,0.0,0.0,8.0,-7.0727596282959,0.0,0.0,0.0,56.418,4.09992837905884,0.0,0.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.0,5.0,2.0,42.771598815918,0.0,0.0157665833830833,0.0,0.0,0.369963467121124,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,1.70414201183432,6.75244903564453,0.0,10.0,0.220592573285103,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.417262226343155,0.0,0.0,0.0,0.0,-0.347508668899536,6.11163139343262,0.0,0.526159405708313,0.0,-0.0642475485801697,1.0,0.0,7.11111116409302,0.0680413842201233,1.5044,49.1901664733887,0.0,2.72222232818604,0.20412415266037,-40.9670639038086,0.0,0.0,0.0,1.70414197444916,-7.57400798797607,0.0,0.0,0.0,0.0,8.0,0.466731607913971,41.4395713806152,0.0,0.0,0.160536900162697,0.0,0.0,0.0,68.6977310180664,9.0,8.88063430786133,5.5206446647644,34.9688529968262,42.0,0.0,2.88233089447021,19.607551574707,0.0,0.120692603290081,57.2135543823242,2.18815040588379,184.029998779297,-0.302876174449921,200.081878662109,0.0,6.46491718292236,1.3642612695694,166.63427734375,5.66568040847778,0.679777145385742,18.8290481567383,0.0,4.16992521286011,11.8500003814697,6.85337114334106,0.447884202003479,0.608439147472382,0.548727810382843,0.0,4.19837713241577,1.54161882400513,0.0,0.123998917639256,0.0,301.908508300781,3.87279200553894,16.0,0.0157485194504261,9.0,2.86036610603333,1.78999996185303,0.0,3.83478450775146,0.0,0.0,0.149083182215691,0.760079681873322,1.81676292419434,2.0,0.879307389259338,0.0,0.0,0.0,1.33160018920898,0.0,2.0,0.0,0.16666667163372,0.504473328590393,0.0,0.400000005960464,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,84.0,0.0,0.0,0.409000009298325,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,2.0,0.0240562614053488,0.0,0.0,9.0,0.0550550147891045,2.0,6.0,0.582737743854523,0.0,0.0,0.0,0.0,0.0,0.0,0.485321700572968,0.386013686656952,0.0548395365476608,17.4327297210693,3.33430361747742,11.2841081619263,0.0,0.0,0.0,0.00257976679131389,16.5682163238525,52.04,1.47827804088593,0.0,0.0,9.0,17.0104885101318,1.55802857875824,0.0,0.0,6.64409589767456,498.368713378906,6.0,0.0,0.0,2.07593297958374,0.0,0.0,541.586669921875,0.343221783638,56.8157043457031,0.0,677.832336425781,0.0,0.363095372915268,285.95068359375,1.0,0.0,0.0,0.0,513.872619628906,0.0545544736087322,40.8883171081543,0.0,178.294006347656,0.0,0.0,0.25,0.0609119385480881,0.0,0.0,-0.0117154391482472,0.0,0.0,0.0,-0.0168144591152668,15.0152063369751,6.0,0.0,-0.00374627718701959,0.0,0.0,3.0,0.0,8.76686668395996,-0.010968217626214,0.0,0.0,0.0,1.65096366405487,6.0,0.0,0.0,0.0,0.0,-0.621299982070923,0.0,0.0,0.0,67.0,0.0,42.0,4.0,0.0,135.532997131348,0.0,0.571411728858948,7.74248600006104,0.458181768655777,143.266174316406,0.517970085144043,0.0,-119.316429138184,0.0,0.0,0.0,0.0,-22.0592708587646,0.0,3.0,0.0,40.2768,2.26108050346375,0.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,5.0,2.0,38.4487991333008,0.0,0.0922972336411476,0.0,0.0,0.325830101966858,0.0,0.0,7.11111111111111,2.0,2.72222222222222,0.0,1.70414201183432,8.74565601348877,0.0,10.0,0.244663923978806,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.337783634662628,0.0,0.0,0.0,0.0,-0.309158176183701,6.31395101547241,0.0,0.450457572937012,0.0,-0.0741673409938812,0.0,0.0,7.11111116409302,0.0680413842201233,1.4062,37.8290901184082,0.0,2.72222232818604,0.20412415266037,-34.6232643127441,0.0,0.0,0.0,1.70414197444916,-8.30615425109863,0.0,0.0,1.0,0.0,8.0,0.117646910250187,124.211532592773,0.0,0.0,0.200962215662003,0.0,0.0,0.0,74.1629791259766,9.0,7.67732572555542,5.12647819519043,15.9959182739258,42.0,0.0,2.68524742126465,19.2583446502686,0.0,0.371166080236435,67.878044128418,1.99216866493225,217.020004272461,-0.358750939369202,221.61213684082,0.0,7.12470293045044,1.13091611862183,202.831619262695,4.79039001464844,0.633467674255371,21.2898769378662,0.0,4.16992521286011,11.8500003814697,6.85337114334106,0.377514511346817,0.691861689090729,0.540777087211609,0.0,4.19837713241577,1.10888159275055,0.0,0.109779573976994,0.0,210.440628051758,3.87279200553894,17.0,0.00481125246733427,9.0,2.86036610603333,2.00999999046326,0.0,4.16437864303589,0.0,0.0,0.238082319498062,0.760079681873322,1.81676292419434,2.0,0.628833949565887,0.0,0.0,0.0,1.33160018920898,0.0,2.0,0.0,0.16666667163372,0.504473328590393,1.31037068367004,0.400000005960464,0.0,0.0,0.0,0.0680413842201233,1.31037068367004,0.0,0.0,0.0,2.0,0.0,40.4599990844727,0.0,0.0,2.0,0.0,84.0,0.0,0.0,1.47500002384186,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0240562614053488,0.0,0.0,9.0,0.0455728359520435,0.0,6.0,0.662216365337372,0.0,0.0,0.0,0.0,0.0,0.0,0.606096863746643,0.523596942424774,0.0636179223656654,10.5489377975464,8.73246765136719,9.66418361663818,0.0,0.0,0.0,0.0146179832518101,13.3283681869507,40.46,1.47827804088593,0.0,0.0,9.0,12.1028366088867,1.55802857875824,0.0,0.0,4.99627590179443,392.791473388672,6.0,0.0,0.0,2.07593297958374,0.0,0.0,425.86669921875,0.295766115188599,108.572105407715,0.0,532.6435546875,0.0,0.390879392623901,306.292083740234,1.0,0.0,2.0,0.0,401.422637939453,0.0166666675359011,46.1101379394531,0.0,141.229187011719,0.0,0.0,0.0,0.122534051537514,0.0,0.0,-0.0269777867943048,0.0,0.0,0.0,-0.0638048350811005,16.2462005615234,5.0,0.0,0.0323517434298992,0.0,0.333333343267441,3.0,0.0,9.14151477813721,0.00304809585213661,0.0,0.0,0.0,1.65096366405487,6.0,0.0,0.0,1.0,0.0,0.723599970340729,0.0,0.0,0.0,67.0,0.0,42.0,4.0,1.0,116.074996948242,0.0,0.381371676921844,13.6030607223511,0.356103539466858,113.040023803711,0.367550253868103,0.0,-103.460456848145,0.0,0.0,0.0,0.0,-24.8202629089355,0.0,3.0,0.0,34.5086,2.05727529525757,0.0,0.0
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,4.0,0.0,15.5367002487183,0.0,,0.0,0.0,,0.0,0.0,6.0,0.0,3.2,0.0,3.0,16.9592418670654,0.0,4.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.4,,,0.0,,0.0,,0.0,0.0,6.0,0.0,0.9366,,0.0,3.20000004768372,0.0,,0.0,0.0,0.0,3.0,,0.0,0.0,0.0,0.0,4.0,,,0.0,0.0,0.425083577632904,0.0,2.0,0.0,,6.0,3.44836735725403,4.80588388442993,30.973762512207,20.0,0.0,2.75298833847046,13.5567579269409,0.0,,,2.08156394958496,91.0400009155273,-0.33194687962532,,0.0,,1.05409252643585,,1.94624650478363,0.263523131608963,,0.0,3.58496260643005,11.9966878890991,4.99156379699707,0.0,,,0.0,2.80806040763855,,0.0,0.0,0.0,,1.92166829109192,12.0,0.0,5.0,1.39384686946869,1.24000000953674,0.0,,0.0,0.0,,0.288675129413605,0.288675129413605,3.0,,0.0,0.0,0.0,0.0,0.25,3.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0,0.0,31.0,0.5,0.0,-0.741999983787537,0.0,1.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.060565210878849,,13.9738206863403,,12.9699382781982,0.0,0.0,2.0,,10.481086730957,69.67,0.577350258827209,0.0,0.0,5.0,5.32836771011353,0.288675129413605,0.0,0.0,1.0,59.896915435791,0.0,0.0,0.0,0.0,0.0,0.0,51.3635177612305,0.107582867145538,,0.0,46.7160263061523,0.0,,,1.0,0.0,0.0,0.0,35.2940368652344,0.0,,0.0,11.3944225311279,0.0,0.0,0.0,0.465965896844864,0.0,0.0,-0.445845037698746,0.0,0.0,0.0,0.371464520692825,,0.0,0.0,-0.193221598863602,0.0,0.0,0.0,0.0,,0.0346191860735416,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.24609999358654,0.0,0.0,0.0,29.0,0.0,20.0,3.0,2.0,102.992999076843,1.0,0.215165734291077,,0.107582867145538,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,21.6245,,0.0,0.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0,9.0,2.0,70.9686965942383,0.0,0.549888730049133,0.0,0.0,0.159985065460205,0.0,0.0,12.0554016620499,0.0,4.93827160493827,0.0,2.29072315558802,17.078483581543,0.0,26.0,0.350051581859589,8.56995296478271,0.0,0.0,11.1945810317993,0.0,0.0,0.366594523191452,0.0,0.0,0.0,0.0526315789473684,-0.475452840328217,13.7657499313354,0.0,0.503483295440674,0.0785674229264259,-0.0511736124753952,0.0,0.0,12.055401802063,0.438349395990372,2.0479,96.8458404541016,0.0,4.93827152252197,0.597037613391876,-125.603698730469,0.0,2.0,0.0,2.29072308540344,-13.5188913345337,2.0,0.0,0.0,0.0,16.0,0.312698125839233,82.8496856689453,0.0,0.0,0.157773166894913,0.0,1.0,1.0,167.331146240234,17.0,9.97917556762695,9.43587875366211,14.0061006546021,92.0,0.0,5.40294170379639,35.2815170288086,0.0,0.16119197010994,217.019256591797,3.99037456512451,689.039978027344,-0.278200656175613,325.558685302734,0.0,14.0826234817505,2.90826559066772,422.231628417969,5.66262340545654,1.91006326675415,27.3990859985352,0.0,5.08746290206909,11.8500003814697,11.8280630111694,1.25660073757172,0.92533951997757,0.567598938941956,0.0,8.25401973724365,1.38378036022186,0.0,0.641829133033752,0.0,431.1318359375,7.46725940704346,29.0,0.386049062013626,19.0,6.65260791778564,2.45000004768372,0.0,11.0135469436646,0.0,0.0,0.146045953035355,1.06423509120941,5.38661098480225,2.0,0.838808059692383,0.0,0.0,0.0,4.36996603012085,0.0,3.0,0.5,0.366024911403656,2.74220037460327,1.2141900062561,0.444444447755814,0.816496610641479,0.0,0.0,2.03851056098938,1.67081260681152,0.0,0.0,0.0,2.0,0.0,,0.0,0.0,2.0,0.0,504.0,0.0,0.0,2.82200002670288,0.0,0.800000011920929,0.0,0.0,0.0279508493840694,0.0,0.0,4.0,0.121272623538971,0.0,0.0,19.0,0.122438780963421,0.0,16.0,0.633405447006226,0.0,0.0,0.0,0.0,0.0,0.0,0.821491837501526,1.22965919971466,0.0533075332641602,18.4399528503418,5.16287517547607,20.3294811248779,1.0,0.0,1.0,0.0399461500346661,29.2708778381348,57.46,2.91859745979309,0.0,0.0,19.0,28.0218410491943,4.43170309066772,0.0,0.0,20.5232849121094,1137.26000976562,12.0,0.0,0.0,6.00079965591431,0.0,1.0,1344.49487304688,0.454823195934296,137.135879516602,0.0,1904.68029785156,0.0,0.214430093765259,666.605590820312,1.0,0.0,0.0,1.0,1751.86865234375,0.102437242865562,53.7013778686523,0.0,1277.12622070312,0.0,0.0,0.0,0.212785378098488,0.70710676908493,1.0,-0.186243087053299,0.0,0.5,0.0,0.120791390538216,58.6260108947754,7.0,0.0,-0.0433683693408966,0.0,0.0,4.0,0.0,31.5225467681885,0.0065618297085166,0.0,0.0,0.0,4.20685720443726,12.0,0.0,0.0,2.0,0.0,1.10889995098114,0.0,0.0,0.0,260.0,0.0,92.0,8.0,1.0,212.17099571228,0.0,1.01941025257111,7.90067481994629,1.24023616313934,188.422805786133,1.33216655254364,0.0,-244.373962402344,0.0,0.0,0.0,0.0,-26.3022918701172,0.0,7.0,0.0,66.3554,2.20231437683105,0.0,0.0
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,6.0,1.0,35.505500793457,0.0,0.778087317943573,3.0,0.0,0.185275182127953,,,9.0,0.0,6.125,1.0,4.5,12.55006980896,,8.0,0.273015826940536,2.94168281555176,0.0,,0.0,0.0,0.0,0.298120379447937,0.0,0.0,0.0,0.625,-0.255859822034836,6.62933254241943,0.0,0.25092801451683,0.0,-0.0552128180861473,0.0,,9.0,0.0,0.1481,44.2566108703613,0.0,6.125,0.0,-37.9829406738281,0.0,1.0,0.0,4.5,-8.19646072387695,0.0,0.0,3.0,0.0,3.0,0.475131005048752,56.9669723510742,0.0,0.0,0.173993423581123,0.0,5.0,0.0,104.195533752441,9.0,7.41288423538208,5.15566635131836,16.0168704986572,32.0,,2.64775395393372,19.2719306945801,0.0,0.147852927446365,89.4251174926758,1.5065621137619,252.039993286133,-0.394357293844223,270.430633544922,,6.70696496963501,0.813432455062866,232.095260620117,3.27668023109436,0.429899424314499,17.407356262207,0.0,4.16992521286011,11.9989995956421,7.11288404464722,0.14720219373703,0.811522126197815,0.469312101602554,,4.34606504440308,1.19537115097046,0.0,0.0288675129413605,,328.327911376953,2.85162401199341,19.0,0.0,8.0,1.9711971282959,1.57000005245209,0.0,4.6229944229126,0.0,,0.244436547160149,0.20412415266037,1.3690824508667,4.0,0.852147102355957,0.0,0.0,0.0,0.696923434734344,0.0,4.0,0.0,0.0,0.144337564706802,1.59054148197174,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,102.0,0.0,0.0,-0.368999987840652,,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.701879620552063,0.0,0.0,0.0,0.0,0.0,,0.602383434772491,0.0282912403345108,0.0451793074607849,11.2689142227173,6.72685194015503,9.57791614532471,0.0,0.0,5.0,0.117370389401913,9.5502986907959,52.9,0.492799282073975,0.0,0.0,8.0,9.71620559692383,0.679412364959717,,,8.71592712402344,305.950317382812,0.0,,0.0,0.492799282073975,,0.0,299.064056396484,0.100000001490116,155.566360473633,0.0,298.774353027344,0.0,0.459469020366669,330.6767578125,1.0,0.0,1.0,0.0,260.382659912109,0.0,38.6805725097656,1.0,187.0068359375,,0.0,0.0,0.15898697078228,0.0,1.0,-0.0607579573988914,0.0,0.0,0.0,-0.0140302442014217,21.2784404754639,1.0,0.0,0.0263093709945679,,0.200000002980232,0.0,0.0,10.2309761047363,-0.0614690110087395,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,1.0,0.168200001120567,0.0,0.0,0.0,70.0,0.0,32.0,5.0,0.0,120.066997528076,1.0,0.169270530343056,13.5300512313843,0.165710180997849,114.8642578125,0.0767015442252159,,-98.5814819335938,0.0,0.0,0.0,3.0,-21.2732162475586,,0.0,0.0,34.6508,1.22825074195862,0.0,0.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,2.0,0.0,15.6279001235962,0.0,0.333484888076782,0.0,0.0,0.220621302723885,0.0,0.0,2.25,0.0,0.48,0.0,0.16,8.47524166107178,0.0,0.0,0.248053267598152,0.0,0.0,0.0,1.0,0.288675129413605,0.0,0.200746759772301,0.0,0.0,0.288675129413605,0.0,-0.0821446403861046,2.89213061332703,0.0,0.349346667528152,0.0,-0.063486322760582,0.0,0.0,2.25,0.0,0.4051,10.4795951843262,0.0,0.479999989271164,0.0,-4.28820133209229,0.0,0.0,0.0,0.444444447755814,-3.31418037414551,1.0,0.0,2.0,0.0,0.0,0.316668391227722,38.161678314209,0.0,0.0,0.0949969589710236,0.0,0.0,0.0,41.723461151123,4.0,5.21050453186035,2.69270539283752,15.9974164962769,18.0,0.0,1.50997591018677,10.0827579498291,0.0,0.167024239897728,17.0730457305908,1.1439505815506,88.0100021362305,-0.394129395484924,182.61328125,0.0,1.89126133918762,0.333333343267441,74.7245025634766,4.17043542861938,0.0,8.27758312225342,0.0,3.0,11.9970207214355,2.99156379699707,0.0,0.937525689601898,0.6044921875,0.0,1.89384686946869,1.27050721645355,1.0,0.0,0.0,190.318206787109,1.68252193927765,10.0,0.0,4.0,0.577350258827209,1.67999994754791,0.0,1.9205801486969,0.0,0.0,0.192297324538231,0.288675129413605,0.0,1.0,0.832975745201111,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.16666667163372,0.0,0.0,0.0,8.0,0.0,0.16666667163372,0.270000010728836,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.799253225326538,0.0,0.0,0.0,0.0,0.0,0.0,0.327050685882568,0.0200505591928959,0.0362289361655712,4.77446889877319,0.495894283056259,4.66418409347534,0.0,0.0,0.0,0.115307681262493,2.33209204673767,12.53,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,86.3492736816406,0.0,0.0,0.0,0.0,0.0,0.0,88.6049194335938,0.16666667163372,136.746688842773,0.0,39.8453102111816,0.0,0.910916030406952,93.4929046630859,1.0,0.0,0.0,0.0,0.0,0.0,22.7829322814941,0.0,0.0,0.0,0.0,0.0,0.174877882003784,0.0,0.0,-0.0811988413333893,0.0,0.0,0.0,-0.00624010059982538,5.37952756881714,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.07872605323792,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.141599997878075,0.0,0.0,0.0,13.0,0.0,18.0,1.0,1.0,52.0319986343384,0.0,0.0,34.7620849609375,0.0,45.8666000366211,0.0,0.0,-18.7683982849121,0.0,0.0,0.0,1.0,-14.5053482055664,0.0,0.0,0.0,15.414,0.63806563615799,0.0,0.0
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,8.0,3.0,36.5236015319824,0.0,0.857525646686554,3.0,0.0,0.122053883969784,0.0,0.0,12.0,0.0,6.50887573964497,1.0,6.25,15.694483757019,0.0,12.0,0.330771565437317,0.5,0.0,0.0,2.94168281555176,0.0,0.0,0.448606967926025,0.0,0.0,0.0,0.545454545454545,-0.69322007894516,8.2785530090332,0.0,0.444316953420639,0.0,-0.108088135719299,0.0,0.0,12.0,0.0,-2.4155,67.6464462280273,0.0,6.50887584686279,0.0,-104.532203674316,0.0,0.0,0.0,6.25,-16.2988529205322,0.0,0.0,4.0,0.0,1.0,0.428554028272629,112.938323974609,0.0,0.0,0.214266538619995,0.0,6.0,1.0,83.1457901000977,12.0,7.41455078125,6.72705125808716,16.0169982910156,48.0,0.0,3.46353673934937,23.9695167541504,0.0,0.290838479995728,128.482925415039,2.4192852973938,397.059997558594,-0.386733859777451,214.116821289062,0.0,5.47044944763184,1.17957162857056,330.868865966797,3.1327109336853,0.571741819381714,14.0874862670898,0.0,4.58496236801147,11.9989995956421,9.56047821044922,0.271625280380249,0.963523209095001,0.48580214381218,0.0,5.57458591461182,1.35867309570312,2.0,0.15661033987999,0.0,275.381439208984,4.68756675720215,24.0,0.060089573264122,11.0,3.05629539489746,1.46000003814697,0.0,6.4105978012085,0.0,0.0,0.138611242175102,0.879652798175812,1.53496146202087,5.0,0.709161520004272,0.0,0.0,0.0,0.740630388259888,0.0,5.0,0.25,0.16666667163372,0.571272253990173,0.70710676908493,0.5,0.0,0.0,0.0,0.280420333147049,0.965489387512207,0.0,0.0,0.0,3.0,0.0,98.9899978637695,0.0,0.0,2.0,2.0,237.0,0.0,0.0,-2.04999995231628,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.551393032073975,0.0,0.0,0.0,1.0,0.0,0.0,0.852052569389343,5.20615482330322,0.0362780541181564,15.8178520202637,0.0261548198759556,13.0482978820801,0.0,0.0,6.0,0.103584006428719,16.0445728302002,103.57,1.49578189849854,0.0,0.0,11.0,16.3720760345459,1.29337978363037,0.0,0.0,11.6841993331909,409.241455078125,0.0,0.0,0.0,0.990630388259888,0.0,0.0,417.469879150391,0.31641349196434,39.9138679504395,0.0,459.213470458984,0.0,0.250213623046875,600.059936523438,1.0,0.0,2.0,1.0,392.070343017578,0.0210818517953157,56.060245513916,0.0,297.049468994141,0.0,0.0,0.0,0.468659460544586,0.0,0.0,-0.0817853286862373,0.0,0.0,0.0,-0.267679393291473,26.6743183135986,1.0,0.0,0.0928576365113258,0.0,1.25230741500854,0.0,1.0,12.841178894043,0.0839372277259827,0.0,0.0,0.0,1.10520946979523,0.0,12.0,0.0,0.0,0.0,-2.28169989585876,0.0,0.0,0.0,135.0,0.0,48.0,7.0,1.0,164.075996398926,2.0,0.323325574398041,7.03316450119019,0.209671139717102,174.202941894531,0.136489242315292,0.0,-269.191040039062,0.0,0.0,0.0,2.0,-41.9727592468262,0.0,0.0,0.0,42.283,1.0104296207428,0.0,0.0
-InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.0,10.0,1.0,36.9487991333008,0.0,0.503379344940186,0.0,0.0,0.172926530241966,0.0,0.0,13.4320987654321,0.0,5.76,2.0,3.48444444444444,17.4040699005127,0.0,20.0,0.344674706459045,2.10257887840271,0.16666667163372,0.0,5.89347696304321,0.0,0.0,0.434475660324097,0.0,0.0,0.0,0.166666666666667,-0.656376421451569,14.7299537658691,0.0,0.45077183842659,0.214076176285744,-0.0674711540341377,0.0,0.0,13.4320983886719,0.411866188049316,1.0365,101.109954833984,0.0,5.76000022888184,0.523541152477264,-152.750076293945,0.0,2.0,0.0,3.48444437980652,-15.701696395874,2.0,0.0,2.0,0.0,14.0,0.234466210007668,100.764839172363,0.0,0.0,0.278264135122299,0.0,3.0,0.0,131.607223510742,17.0,8.58923053741455,8.97732067108154,15.9992933273315,86.0,0.0,4.88540649414062,30.115930557251,0.0,0.208879008889198,198.823287963867,3.5379114151001,512.080017089844,-0.354974895715714,272.813293457031,0.0,10.4467000961304,2.12078309059143,412.147857666016,3.37423920631409,1.37161183357239,21.6553344726562,0.0,5.08746290206909,11.9962682723999,12.4138488769531,0.666770100593567,0.718573987483978,0.625386834144592,0.0,8.05855083465576,1.31062495708466,1.0,0.272777885198593,0.0,381.642852783203,7.57446479797363,27.0,0.140730574727058,18.0,5.75431346893311,1.57000005245209,0.0,11.6793746948242,0.0,0.0,0.155670285224915,1.39516818523407,4.50595331192017,6.0,0.791121006011963,0.0,0.0,0.0,2.8917977809906,0.0,5.0,0.333333343267441,0.284517794847488,1.75651609897614,0.822267234325409,0.5,1.33748066425323,0.0,0.0,1.01843369007111,1.15470051765442,0.0,0.0,0.0,1.0,0.0,107.150001525879,0.0,1.0,1.0,1.0,580.0,0.0,0.0,2.05599999427795,0.0,1.0,0.0,0.0,0.0748455226421356,0.0,0.0,4.0,0.112196035683155,0.0,0.0,18.0,0.0852115377783775,0.0,5.0,0.565524339675903,0.0,0.0,0.0,1.0,0.0,0.0,0.854355871677399,0.167281001806259,0.0448901131749153,21.5378284454346,1.54701602458954,21.4603080749512,0.0,0.0,3.0,0.0341738574206829,30.784797668457,107.15,2.72668361663818,0.0,0.0,18.0,25.3413372039795,3.53570580482483,0.0,0.0,19.5431289672852,770.659240722656,5.0,0.0,0.0,3.72042369842529,0.0,0.0,879.804382324219,0.456020027399063,63.2188835144043,1.0,1178.69421386719,0.0,0.221331477165222,728.788879394531,1.0,0.0,1.0,1.0,882.791687011719,0.0229262411594391,54.2039375305176,0.0,707.06787109375,0.0,0.0,0.0,0.448953568935394,0.0,1.0,-0.234938621520996,0.0,0.0,0.0,-0.0896420702338219,66.6164016723633,3.0,0.0,0.213913664221764,0.0,0.550321221351624,2.0,1.0,36.9110641479492,-0.0499969944357872,0.793700516223907,0.0,0.0,1.55034387111664,5.0,2.0,0.0,0.0,1.0,-0.409000009298325,0.0,0.0,0.0,280.0,1.0,86.0,9.0,1.0,228.122995376587,2.0,0.635553658008575,5.3073525428772,0.745633065700531,209.59440612793,0.56187242269516,0.0,-316.641052246094,0.0,0.0,0.0,1.0,-32.5486030578613,0.0,2.0,0.0,56.3272,2.54719972610474,0.0,0.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,4.0,2.0,26.2705993652344,0.0,1.34166429077709e-08,0.0,0.0,0.403429180383682,0.0,0.0,6.125,2.0,2.52,0.0,1.8,7.01282787322998,0.0,7.0,0.197428122162819,1.0,0.0,0.0,2.14913988113403,0.0,0.0,0.391133964061737,0.0,0.0,0.0,0.0,-0.418970137834549,4.77246284484863,0.0,0.496343612670898,0.0,-0.112292349338531,0.0,0.0,6.125,0.0833333358168602,-0.1122,33.3804931640625,0.0,2.51999998092651,0.16666667163372,-35.7561111450195,0.0,2.0,0.0,1.79999995231628,-9.58335113525391,1.0,0.0,0.0,0.0,8.0,0.473623663187027,169.791305541992,0.0,0.0,0.312512814998627,0.0,0.0,0.0,51.9623718261719,8.0,6.41464805603027,3.94355487823486,15.9959182739258,36.0,0.0,1.99824130535126,13.5111722946167,0.0,0.581208348274231,55.6604232788086,1.21483957767487,88.0400009155273,-0.344640821218491,177.871078491211,0.0,7.21645641326904,0.628162145614624,190.52978515625,4.31948900222778,0.33919283747673,24.7024707794189,0.0,4.0,11.9886379241943,5.98312759399414,0.162909939885139,0.46042075753212,0.504581034183502,0.0,3.78769373893738,1.47454833984375,0.0,0.0372678004205227,0.0,122.343696594238,3.37694931030273,12.0,0.0,8.0,2.19858479499817,1.46000003814697,0.0,2.84711217880249,0.0,0.0,0.249284565448761,0.577350258827209,1.73736357688904,4.0,0.418791621923447,0.0,0.0,0.0,0.971404492855072,0.0,4.0,0.5,0.0,0.451184451580048,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,66.2399978637695,0.0,0.0,2.0,0.0,61.0,0.0,0.0,-0.90200001001358,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.0,0.0166666675359011,0.0,0.0,8.0,0.01490711979568,0.0,6.0,0.608866035938263,0.0,0.0,0.0,0.0,0.0,0.0,0.6521977186203,1.01203596591949,0.08455840498209,10.2689142227173,2.28918170928955,9.32892513275146,0.0,0.0,0.0,2.81126188994563e-09,12.6848487854004,66.24,0.741581618785858,0.0,0.0,8.0,8.66073799133301,1.09341299533844,0.0,0.0,4.66002702713013,256.152801513672,6.0,0.0,0.0,1.02022004127502,0.0,2.0,272.081604003906,0.102456383407116,63.6071624755859,0.0,321.343566894531,0.0,0.32166463136673,312.925628662109,1.0,0.0,2.0,0.0,214.64208984375,0.0,57.5069961547852,0.0,70.2988433837891,0.0,0.0,0.0,0.276294201612473,0.0,0.0,-0.232659354805946,0.0,0.0,0.0,0.204133242368698,10.2541532516479,1.0,0.0,-0.158524662256241,0.0,0.25,2.0,0.0,5.48168992996216,0.0489036701619625,0.0,0.0,0.0,0.5,6.0,0.0,0.0,0.0,0.0,-1.00600004196167,0.0,0.0,0.0,54.0,0.0,36.0,3.0,0.0,108.055997848511,0.0,0.110381416976452,11.5607318878174,0.108120687305927,114.26392364502,0.0786290466785431,0.0,-122.395843505859,0.0,0.0,0.0,0.0,-32.8045272827148,0.0,2.0,0.0,25.3616,1.92535078525543,0.0,0.0
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.0,10.0,1.0,57.0178985595703,0.0,1.05020022392273,4.0,0.0,0.238134041428566,0.0,,13.0666666666667,0.0,7.30246913580247,1.0,5.04,19.3361053466797,0.0,17.0,0.246241837739944,7.29830408096313,0.0,0.0,6.55071020126343,0.0,0.0,0.273983120918274,0.0,0.0,0.0,0.4,-0.301977723836899,10.4799747467041,0.0,0.4875208735466,0.0,-0.052624337375164,0.0,0.0,13.0666666030884,0.102062076330185,1.5084,53.3771553039551,0.0,7.30246925354004,0.0589255653321743,-58.8310356140137,0.0,2.0,0.0,5.03999996185303,-10.2522277832031,1.0,0.0,1.0,0.0,6.0,0.465815514326096,67.3226776123047,0.0,0.0,0.173620998859406,0.0,6.0,0.0,141.441970825195,15.0,8.80440330505371,8.70517444610596,16.0168743133545,66.0,0.0,4.86155271530151,32.5058937072754,0.0,0.15252660214901,155.893997192383,3.4072904586792,690.049987792969,-0.387801021337509,320.45166015625,0.0,8.11144733428955,2.16785454750061,353.194213867188,3.1620991230011,1.29403209686279,18.3773365020752,0.0,4.90689039230347,11.9989995956421,11.0960121154785,0.763243794441223,0.730902850627899,0.556784093379974,0.0,7.23638200759888,1.51012051105499,1.0,0.390224277973175,0.0,374.060516357422,5.81969785690308,30.0,0.211878970265388,15.0,4.50788068771362,2.00999999046326,0.0,6.93413543701172,0.0,0.0,0.191071271896362,0.6910440325737,2.93131685256958,5.0,0.847473382949829,0.0,0.0,0.0,2.04615592956543,0.0,5.0,0.125,0.117851130664349,1.13496792316437,1.38399720191956,0.5,0.755928933620453,0.0,0.0,0.731604814529419,0.365148365497589,,0.0,0.0,1.0,0.0,65.7900009155273,0.0,0.0,1.0,1.0,434.0,0.0,0.0,-0.563000023365021,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0248451996594667,0.0,0.0,15.0,0.0143443830311298,0.0,6.0,0.726016879081726,0.0,0.0,0.0,0.0,0.0,0.0,0.800198614597321,2.44484496116638,0.0416357852518559,17.6289024353027,3.51677083969116,16.9102878570557,0.0,0.0,6.0,0.100210189819336,20.0485763549805,65.79,1.513019323349,0.0,0.0,15.0,19.3252010345459,1.67341959476471,0.0,0.0,15.0482978820801,704.692260742188,6.0,0.0,0.0,1.74270904064178,0.0,1.0,756.7998046875,0.328933507204056,199.520095825195,0.0,897.245544433594,0.0,0.351813137531281,486.482116699219,1.0,0.0,1.0,0.0,812.446166992188,0.0304290316998959,41.6048355102539,0.0,616.867553710938,,0.0,0.0,0.221764966845512,0.0,1.0,-0.105050474405289,0.0,0.0,0.0,0.0438708811998367,55.8620376586914,2.0,0.0,-0.0698045045137405,0.0,0.142857149243355,1.0,3.0,27.2082462310791,0.0187144260853529,0.0,0.0,0.0,1.0,6.0,9.0,0.0,1.0,0.0,-1.56359994411469,0.0,0.0,0.0,231.0,0.0,66.0,9.0,1.0,194.128995895386,1.0,0.537357211112976,7.91519832611084,0.529394805431366,120.931549072266,0.471258908510208,,-133.287887573242,0.0,0.0,0.0,3.0,-23.2274990081787,0.0,4.0,0.0,56.8558,2.4956386089325,0.0,0.0
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,4.0,6.0,26.099100112915,0.0,0.0341751724481583,0.0,0.0,0.456011563539505,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,2.0,8.53924179077148,0.0,9.0,0.153429135680199,0.0,0.0,0.0,0.0,0.0,0.0,0.429888159036636,0.0,0.0,0.0,0.0,-0.626768469810486,5.61821746826172,0.0,0.492392867803574,0.0,-0.113665066659451,0.0,0.0,7.11111116409302,0.0680413842201233,-1.8906,56.4034194946289,0.0,2.72222232818604,0.20412415266037,-82.2350769042969,0.0,0.0,0.0,2.0,-14.9134101867676,1.0,0.0,0.0,0.0,9.0,0.488786935806274,155.714996337891,0.0,0.0,0.183416426181793,0.0,0.0,3.0,74.8014526367188,9.0,7.61092185974121,4.5,14.0099649429321,42.0,0.0,2.25,15.8807582855225,0.0,0.429888159036636,109.059043884277,1.5,153.059997558594,-0.279204040765762,206.507125854492,0.0,12.4033441543579,0.75,301.083312988281,5.31381273269653,0.46875,34.2423706054688,0.0,4.16992521286011,11.9947319030762,6.85337114334106,0.1875,0.566714465618134,0.477363288402557,0.0,4.18154048919678,1.45854306221008,0.0,0.0703125,0.0,206.507125854492,4.02262210845947,15.0,0.0,9.0,2.41421365737915,1.12999999523163,0.0,3.02207016944885,0.0,0.0,0.129911124706268,0.866025388240814,2.34933519363403,3.0,0.570111870765686,0.0,0.0,0.0,0.985598564147949,0.0,3.0,1.5,0.0,0.696923434734344,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,107.639999389648,0.0,0.0,6.0,0.0,84.0,0.0,0.0,1.6710000038147,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,6.0,0.015625,0.0,0.0,9.0,0.0234375,0.0,6.0,0.570111870765686,0.0,0.0,0.0,0.0,0.0,0.0,0.831211864948273,0.0157251600176096,0.0945341736078262,11.1599283218384,5.39718437194824,10.4956674575806,3.0,1.0,0.0,0.00608292082324624,15.2398920059204,118.92,1.0,0.0,0.0,9.0,10.4956674575806,1.99578189849854,0.0,0.0,8.15992832183838,408.964691162109,0.0,0.0,0.0,1.74740028381348,0.0,0.0,444.217102050781,0.1875,50.7921257019043,0.0,554.723510742188,0.0,0.190814688801765,528.112731933594,1.0,0.0,0.0,3.0,399.012634277344,0.0,75.4143753051758,0.0,196.642059326172,0.0,0.0,0.75,0.224194183945656,3.57165241241455,0.0,-0.219010308384895,0.0,0.0,0.0,0.25616443157196,13.8161115646362,0.0,0.0,-0.228743344545364,0.0,0.0,0.0,0.0,7.93329477310181,0.0794921293854713,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.125400006771088,0.0,0.0,0.0,63.0,0.0,42.0,3.0,0.0,120.074998855591,0.0,0.1875,10.3182401657104,0.234375,155.714996337891,0.1640625,0.0,-227.029403686523,0.0,0.0,0.0,0.0,-41.1720008850098,0.0,0.0,0.0,27.0582,2.56197214126587,0.0,0.0
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0,7.0,3.0,65.9133987426758,0.0,1.17398452758789,0.0,0.0,0.305069118738174,0.0,0.0,11.1111111111111,0.0,4.03292181069959,0.0,1.67521367521368,19.9045181274414,0.0,28.0,0.180590331554413,3.96540641784668,0.0,0.0,8.77423095703125,0.0,0.0,0.256255030632019,0.0,0.0,0.0,0.0,-0.307342976331711,9.71757316589355,0.0,0.513804256916046,0.0785674229264259,-0.0354526117444038,0.0,0.0,11.1111106872559,0.33052721619606,2.7455,50.4127311706543,0.0,4.03292179107666,0.722711324691772,-60.4631996154785,0.0,1.0,0.0,1.67521369457245,-6.97454786300659,2.0,0.0,2.0,0.0,7.0,0.256307512521744,41.2334022521973,0.0,0.0,0.0992720574140549,0.0,0.0,2.0,146.316009521484,16.0,11.0772953033447,9.61880207061768,14.0050935745239,90.0,0.0,5.88675117492676,37.5154800415039,0.0,0.0929640978574753,175.486114501953,4.91851806640625,985.030029296875,-0.292918741703033,329.881500244141,0.0,8.67014217376709,3.9448356628418,395.647888183594,5.97975826263428,3.04431939125061,19.5475482940674,0.0,5.0,11.8999996185303,11.2840929031372,2.26565742492676,0.672187089920044,0.45676451921463,0.0,7.68154048919678,1.22687637805939,4.0,1.29986035823822,0.0,402.307739257812,7.23468542098999,33.0,0.719668924808502,18.0,6.5051121711731,2.55999994277954,0.0,5.57905721664429,0.0,0.0,0.156769096851349,1.21379792690277,5.64928913116455,1.0,0.907035887241364,0.0,0.0,0.0,4.66413497924805,0.200000002980232,1.0,0.25,0.451980829238892,3.25181150436401,1.53652906417847,0.428571432828903,0.0,0.0,0.0,2.19213104248047,5.373779296875,0.0,0.0,0.0,3.0,0.0,,0.0,0.0,3.0,0.0,380.0,0.0,0.0,1.24699997901917,0.0,0.75,0.0,0.0,0.0416666679084301,0.0,0.0,3.0,0.151780605316162,0.0,0.0,18.0,0.310428500175476,0.0,15.0,0.743744969367981,0.0,0.0,0.0,0.0,0.0,0.0,0.892020702362061,0.0387302413582802,0.0440715551376343,17.079963684082,3.77671027183533,18.8309268951416,1.0,0.0,0.0,0.120810464024544,28.6894702911377,55.43,3.29127097129822,0.0,0.0,18.0,29.8280372619629,5.60223436355591,0.0,0.0,24.7170867919922,1230.45788574219,6.0,0.0,0.0,8.64026355743408,0.0,0.0,1498.69592285156,0.753454327583313,216.22184753418,0.0,2247.361328125,0.0,0.244077041745186,531.967163085938,1.0,0.0,0.0,1.0,2175.35107421875,0.217503532767296,35.2722396850586,0.0,1634.92407226562,0.0,0.0,0.0,0.133231282234192,0.70710676908493,0.0,-0.0559592358767986,0.0,0.0,0.0,0.00576782831922174,55.7037734985352,5.0,0.0,-0.0591857060790062,0.0,0.0,2.0,2.0,26.5693302154541,0.0498686246573925,0.0,0.0,0.0,10.8793230056763,6.0,0.0,0.0,1.0,0.0,-0.196799993515015,2.0,0.0,0.0,193.0,0.0,90.0,6.0,2.0,198.163995742798,0.0,1.81319415569305,5.97377824783325,2.75430274009705,113.659645080566,3.79187703132629,0.0,-136.319259643555,0.0,0.0,0.0,0.0,-15.7246923446655,0.0,4.0,0.0,65.4841,2.9645311832428,0.0,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,2.0,5.0,0.0,30.9741992950439,0.0,0.391965299844742,4.0,0.0,0.155772283673286,0.0,0.0,6.0,0.0,5.0,0.0,5.33333333333333,7.39924192428589,0.0,3.0,0.322123318910599,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.550990402698517,0.0,0.0,0.0,0.4,-0.259097546339035,4.81549835205078,0.0,0.49421289563179,0.0,-0.0874143466353416,2.0,0.0,6.0,0.0,2.0202,49.3665351867676,0.0,5.0,0.0,-23.2141036987305,0.0,0.0,0.0,5.33333349227905,-7.83197593688965,0.0,0.0,2.0,0.0,2.0,0.412568718194962,0.0,0.0,0.0,0.110591277480125,0.0,2.0,0.0,40.2294654846191,6.0,7.25531339645386,4.83670091629028,34.9701538085938,18.0,0.0,2.7533974647522,15.4007577896118,0.0,0.0,18.9174919128418,1.39722466468811,91.0199966430664,-0.212266653776169,134.400207519531,0.0,2.26032114028931,0.701189160346985,63.2003135681152,5.28791189193726,0.377964466810226,7.55137157440186,0.0,3.58496260643005,11.9985990524292,4.8284273147583,0.214285716414452,0.693940103054047,0.61179506778717,0.0,2.91421365737915,1.51857674121857,0.0,0.0,0.0,299.325897216797,1.70710682868958,12.0,0.0,5.0,0.95710676908493,1.67999994754791,0.0,3.67341160774231,0.0,0.0,0.142974570393562,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,1.94000005722046,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.449009627103806,0.0,0.0,0.0,0.0,0.0,0.0,0.211142137646675,3.91881608963013,0.0252279248088598,21.4255065917969,0.346219509840012,8.90347480773926,0.0,0.0,2.0,0.0813966244459152,7.90347480773926,0.0,0.0,0.0,0.0,5.0,6.90347480773926,0.0,0.0,0.0,5.90347480773926,264.469085693359,0.0,0.0,0.0,0.0,0.0,0.0,232.870346069336,0.0,-30.5254821777344,0.0,181.012573242188,0.0,0.359306991100311,140.754913330078,1.0,0.0,0.0,0.0,128.393676757812,0.0,33.7167510986328,0.0,76.0479736328125,0.0,0.0,0.0,0.0981695801019669,0.0,0.0,-0.0503204874694347,0.0,0.0,0.0,-3.27980269503314e-05,10.3849353790283,2.0,0.0,0.0264205373823643,0.0,0.0,0.0,0.0,4.48937511444092,-0.0490519925951958,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,2.0,1.97959995269775,0.0,0.0,0.0,38.0,0.0,18.0,4.0,0.0,118.949996948242,0.0,0.0,26.5131645202637,0.0,164.925689697266,0.0,0.0,-77.5546035766602,0.0,0.0,0.0,2.0,-26.1653804779053,0.0,0.0,0.0,30.58,0.750121116638184,0.0,0.0
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,6.0,9.0,0.0,87.7686004638672,0.0,1.18276286125183,0.0,0.0,0.140766397118568,0.0,0.0,14.409972299169,0.0,5.55102040816327,0.0,2.65927977839335,6.8928279876709,0.0,32.0,0.310102492570877,2.40685200691223,0.0,0.0,12.0374526977539,0.0,0.0,0.732493877410889,0.0,0.0,0.0,0.0526315789473684,-0.681506037712097,10.5199661254883,0.0,0.524643421173096,0.0,-0.0840380042791367,6.0,0.0,14.4099721908569,0.111111111938953,7.274,224.92268371582,0.0,5.55102062225342,0.397483348846436,-209.266143798828,0.0,0.0,0.0,2.65927982330322,-25.8050670623779,0.0,0.0,0.0,0.0,12.0,0.525995433330536,0.0,0.0,0.0,0.150863498449326,0.0,1.0,0.0,82.1415710449219,18.0,11.9678392410278,13.1127614974976,34.9739570617676,94.0,0.0,6.97304725646973,36.8671722412109,0.0,0.0,76.4238128662109,5.77207946777344,223.059997558594,-0.170723974704742,148.234176635742,0.0,6.33662700653076,4.94773864746094,137.915817260742,6.86943340301514,2.74230694770813,11.4351940155029,0.0,5.16992521286011,11.9985237121582,13.447229385376,1.6879974603653,0.752074420452118,0.505475461483002,0.0,8.43042850494385,1.55611431598663,0.0,1.07222962379456,0.0,554.1337890625,7.87344455718994,22.0,0.588896930217743,19.0,7.26514530181885,2.11999988555908,0.0,7.85634565353394,0.0,0.0,0.131352126598358,1.51337039470673,4.9864706993103,0.0,1.0,0.0,0.0,0.0,3.66940259933472,0.0,0.0,0.0,0.707078158855438,2.53572559356689,0.0,0.444444447755814,0.0,0.0,0.0,1.55219924449921,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,569.0,0.0,0.0,4.84800004959106,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0416666679084301,0.0,0.0,19.0,0.162570014595985,0.0,12.0,0.267506122589111,0.0,0.0,0.0,0.0,0.0,0.0,0.248885422945023,21.4165325164795,0.0206361617892981,64.2765197753906,0.636150419712067,30.7104244232178,0.0,0.0,1.0,0.112430289387703,51.4208488464355,0.0,4.41393709182739,0.0,0.0,19.0,90.1753387451172,6.14398670196533,0.0,0.0,62.8463554382324,1673.72607421875,12.0,0.0,0.0,8.66603755950928,0.0,0.0,1970.56506347656,1.03861105442047,-257.665405273438,0.0,2789.22241210938,0.0,0.137276440858841,515.561340332031,1.0,0.0,0.0,0.0,2886.52734375,0.448956191539764,58.003490447998,0.0,2137.94921875,0.0,0.0,0.0,0.174161672592163,0.0,0.0,-0.0236948952078819,0.0,0.0,0.0,-0.0874064490199089,46.9582099914551,10.0,0.0,0.019843515008688,0.0,0.0,8.0,0.0,22.6778259277344,0.0243219211697578,0.0,0.0,0.0,11.2405834197998,12.0,0.0,0.0,2.0,0.0,4.62779998779297,0.0,0.0,0.0,256.0,0.0,94.0,8.0,0.0,356.849990844727,0.0,2.91528964042664,8.94734477996826,3.50480699539185,405.899597167969,4.28313064575195,0.0,-377.6455078125,0.0,0.0,0.0,0.0,-46.5682983398438,0.0,4.0,0.0,81.938,1.4808577299118,0.0,0.0
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,9.0,0.0,60.5670013427734,0.0,1.25258553028107,0.0,0.0,0.206178113818169,0.0,0.0,10.5155555555556,0.0,5.77777777777778,2.0,3.59183673469388,12.2520704269409,0.0,15.0,0.250629156827927,12.7378730773926,0.0,0.0,7.16293048858643,0.0,0.0,0.42809134721756,0.0,0.0,0.0,0.133333333333333,-0.343044847249985,9.916259765625,0.0,0.52359664440155,0.0,-0.0329601764678955,0.0,0.0,10.5155553817749,0.20412415266037,4.102,79.4724502563477,0.0,5.77777767181396,0.144337564706802,-63.6841049194336,0.0,0.0,0.0,3.59183669090271,-6.11884832382202,0.0,0.0,0.0,0.0,14.0,0.461156249046326,0.0,0.0,0.0,0.103722363710403,0.0,2.0,0.0,106.171226501465,14.0,8.37819194793701,7.66792964935303,14.0040864944458,66.0,0.0,4.46858072280884,29.9879302978516,0.0,0.0,85.0787887573242,2.871098279953,443.019989013672,-0.197743594646454,246.414779663086,0.0,6.711256980896,1.79332733154297,197.4609375,6.50909948348999,1.10479164123535,15.5762815475464,0.0,4.80735492706299,11.8500003814697,9.63998222351074,0.694594323635101,0.308188676834106,0.673485219478607,0.0,6.94948959350586,1.65823817253113,0.0,0.21729202568531,0.0,430.863861083984,5.58542203903198,24.0,0.114548899233341,15.0,4.43265295028687,2.55999994277954,0.0,6.61915874481201,0.0,0.0,0.10720743983984,0.40824830532074,3.42303419113159,2.0,1.0,0.0,0.0,0.0,2.70790815353394,0.0,2.0,1.0,0.0,1.28445708751678,0.0,0.444444447755814,0.0,0.0,0.0,0.870790839195251,0.0,0.0,0.0,0.0,0.0,0.0,24.7199993133545,0.0,0.0,0.0,0.0,343.0,0.0,0.0,2.79999995231628,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0641500279307365,0.0,0.0,15.0,0.0286887660622597,0.0,12.0,0.57190865278244,0.0,0.0,0.0,0.0,0.0,0.0,0.458290785551071,3.66033434867859,0.0361512824892998,14.7199764251709,0.259607762098312,15.6923589706421,0.0,0.0,2.0,0.126316323876381,18.9971122741699,24.72,0.866025388240814,0.0,0.0,15.0,16.3294811248779,1.18728744983673,0.0,0.0,10.9971113204956,724.2197265625,12.0,0.0,0.0,1.33742988109589,0.0,0.0,789.3232421875,0.149071201682091,61.965690612793,0.0,946.122192382812,0.0,0.187132000923157,345.266571044922,1.0,0.0,0.0,0.0,786.245300292969,0.0,29.7776298522949,0.0,535.936096191406,0.0,0.0,0.0,0.0671116709709167,0.0,0.0,0.000355407071765512,0.0,0.0,0.0,-0.0415356457233429,51.2524337768555,12.0,0.0,-0.00281815812923014,0.0,0.0,2.0,0.0,24.3849678039551,0.00767384842038155,0.0,0.0,0.0,0.333333343267441,12.0,2.0,0.0,0.0,0.0,1.9132000207901,0.0,0.0,0.0,212.0,0.0,66.0,8.0,0.0,172.14599609375,0.0,0.238799259066582,4.02338933944702,0.259384572505951,184.449096679688,0.236179545521736,0.0,-147.805633544922,0.0,0.0,0.0,0.0,-14.2013492584229,0.0,10.0,0.0,57.06,2.04451584815979,0.0,0.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1.0,12.0,0.0,98.2973022460938,0.0,2.25917530059814,3.0,0.0,0.198591083288193,0.0,0.0,17.3553719008264,0.0,9.9039780521262,0.0,6.328125,28.3665542602539,0.0,26.0,0.24432560801506,19.996166229248,0.0,0.0,11.8647785186768,0.0,0.0,0.337207525968552,0.0,0.0,0.0,0.363636363636364,-0.483465671539307,15.8752384185791,0.0,0.448293387889862,0.0,-0.0352598987519741,1.0,0.0,17.3553714752197,0.20412415266037,2.7778,122.147109985352,0.0,9.90397834777832,0.144337564706802,-175.126373291016,0.0,0.0,0.0,6.328125,-12.7722368240356,0.0,0.0,5.0,0.0,7.0,0.356361329555511,8.26592254638672,0.0,0.0,0.0910941958427429,0.0,8.0,0.0,240.084136962891,21.0,10.4890012741089,13.1686353683472,34.9688529968262,98.0,0.0,7.84575653076172,50.4314460754395,0.0,0.0137340426445007,344.216613769531,5.4960994720459,1516.03002929688,-0.343921095132828,398.905944824219,0.0,12.8648548126221,3.62700366973877,571.924743652344,5.62158155441284,2.43783378601074,21.3752861022949,0.0,5.39231729507446,11.8500003814697,14.9160032272339,1.68254327774048,0.637986958026886,0.477101534605026,0.0,10.2920246124268,1.28175628185272,1.0,0.754867374897003,0.0,593.590576171875,8.34716320037842,43.0,0.424824833869934,22.0,6.58003330230713,3.10999989509583,0.0,10.4633827209473,0.0,0.0,0.0527256280183792,0.810617208480835,5.06657266616821,1.0,0.986265957355499,0.0,0.0,0.0,4.03001117706299,0.0,1.0,0.0,0.117851130664349,2.12191319465637,2.95595955848694,0.5,0.0,0.0,0.0,1.40283596515656,1.19055080413818,0.0,0.0,0.0,1.0,0.0,12.4700002670288,0.0,0.0,1.0,0.0,1046.0,0.0,0.0,3.43700003623962,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0641500279307365,0.0,0.0,22.0,0.0357750318944454,0.0,12.0,0.662792444229126,0.0,0.0,0.0,1.0,0.0,0.0,0.950267612934113,7.92478799819946,0.0355155877768993,29.8472099304199,0.296808838844299,25.1144771575928,0.0,0.0,8.0,0.142308115959167,30.6127548217773,13.67,1.83813297748566,0.0,0.0,22.0,30.3243846893311,2.53463435173035,0.0,0.0,28.3983058929443,1308.46594238281,12.0,0.0,0.0,3.28742074966431,0.0,0.0,1435.625,0.497566133737564,195.95539855957,0.0,1773.15185546875,0.0,0.239826425909996,862.901672363281,1.0,0.0,0.0,0.0,1732.89318847656,0.0912870913743973,42.5966873168945,0.0,1542.24584960938,0.0,0.0,0.0,0.291793048381805,0.0,1.0,-0.149667173624039,0.0,0.0,0.0,-0.101993225514889,154.149017333984,11.0,0.0,0.203186631202698,0.0,0.0,2.0,1.0,63.748779296875,-0.0878813937306404,0.0,0.0,0.0,0.793700516223907,12.0,9.0,0.0,1.0,0.0,2.8150999546051,0.0,0.0,0.0,406.0,0.0,98.0,11.0,1.0,281.656992912292,0.0,1.02442514896393,1.31135702133179,1.22328150272369,202.950546264648,1.46049082279205,0.0,-290.976959228516,0.0,0.0,0.0,4.0,-21.221399307251,0.0,10.0,0.0,90.2287,3.15268087387085,0.0,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,3.0,0.0,24.6285991668701,0.0,1.0282564163208,0.0,0.0,0.349882036447525,0.0,0.0,5.14285714285714,0.0,1.2396694214876,0.0,0.666666666666667,11.6196556091309,0.0,5.0,0.0420959964394569,0.0,0.0,0.0,0.5,0.0,2.0,0.301773428916931,0.0,1.0,0.144337564706802,0.0,-0.203966572880745,3.94486951828003,0.0,0.471115916967392,0.433012694120407,-0.0766196697950363,0.0,0.0,5.14285707473755,0.433012694120407,0.5694,29.6067180633545,0.0,1.23966944217682,0.144337564706802,-20.0109767913818,0.0,1.0,0.0,0.666666686534882,-7.51708650588989,1.0,0.0,3.0,1.0,3.0,0.322020828723907,117.259971618652,0.0,0.0,0.34212663769722,0.0,0.0,0.0,68.5023803710938,7.0,7.74800300598145,4.52360343933105,16.0060234069824,36.0,0.0,2.30047678947449,15.7383441925049,0.0,0.374364912509918,46.3002853393555,2.46001601219177,183.020004272461,-0.337751090526581,218.701126098633,0.0,4.86690902709961,1.11669290065765,147.818572998047,3.86969661712646,0.347600698471069,15.5381240844727,0.0,3.80735492706299,11.9887399673462,5.49156379699707,0.0589255653321743,0.693903207778931,0.636280298233032,0.0,3.12782716751099,1.42941701412201,0.0,0.0,0.0,195.963745117188,3.42830395698547,15.0,0.0,7.0,2.55574822425842,1.78999996185303,0.0,1.53637421131134,0.0,0.0,0.398696184158325,1.2546010017395,0.866025388240814,2.0,0.625635087490082,0.0,0.0,0.20412415266037,0.288675129413605,0.5,2.0,0.0,0.492799282073975,0.0,1.0,0.333333343267441,0.0,0.144337564706802,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,40.0,0.0,0.0721687823534012,0.354999989271164,0.0,0.5,0.0,1.0,0.173800349235535,0.0,0.0,2.0,0.131094351410866,0.0,0.0,7.0,0.0294627826660872,0.0,0.0,0.698226571083069,0.0,0.0,0.0,0.0,0.0,0.0,0.471926510334015,0.696724116802216,0.0496071130037308,8.54893779754639,13.8800716400146,7.99627590179443,0.0,0.0,0.0,0.260656625032425,10.4386529922485,26.3,2.42532134056091,0.0,0.0,7.0,6.66045999526978,1.35882472991943,0.0,0.0,0.0,239.955505371094,0.0,0.0,1.0,0.288675129413605,0.0,0.0,266.517852783203,0.998773455619812,124.178527832031,0.0,297.67236328125,0.176776692271233,0.464630216360092,211.705749511719,1.0,0.0,0.0,1.0,127.645317077637,0.100592233240604,39.5372200012207,0.0,0.0,0.0,0.0294627826660872,0.0,0.272739320993423,0.0,0.0,-0.153966680169106,0.0,0.0,0.0,0.0748017728328705,11.2449426651001,0.0,0.0,-0.0572047531604767,0.0,0.0,0.0,0.0,5.11958980560303,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.834699988365173,0.0,0.0,0.0,35.0,0.0,36.0,2.0,2.0,92.0529975891113,1.0,0.923733294010162,14.7935333251953,0.478695034980774,94.5225982666016,0.0589255653321743,0.0,-63.8871688842773,0.0,0.0,0.0,1.0,-23.9990978240967,0.0,0.0,0.0,24.74,1.38023900985718,0.0,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,,3.0,0.0,30.9557991027832,,6.82398582085852e-10,0.0,0.0,0.499992787837982,,,4.16666666666667,0.0,2.22222222222222,,1.33333333333333,6.559241771698,,3.0,0.125005409121513,9.12546539306641,0.0,,0.0,0.0,0.0,0.352536886930466,0.0,0.0,0.0,0.0,-0.130632162094116,4.05732154846191,,0.523446261882782,0.0,-0.021772027015686,0.0,,4.16666650772095,0.125,1.6866,23.6588001251221,0.0,2.22222232818604,0.0,-8.76674270629883,0.0,0.0,0.0,1.33333337306976,-1.46112382411957,0.0,,0.0,0.0,6.0,0.58770215511322,0.0,,,0.0882962495088577,0.0,0.0,,43.451343536377,6.0,6.39342927932739,3.46410155296326,12.1500539779663,24.0,,2.0,14.5607576370239,0.0,0.0,16.1008472442627,1.15470051765442,114.0,-0.211758151650429,167.729370117188,,2.68347454071045,0.666666686534882,62.1519355773926,6.09337520599365,0.38490018248558,10.3586559295654,,3.58496260643005,11.8500003814697,4.24264049530029,0.222222223877907,0.282414197921753,0.523455679416656,,3.0,1.63460409641266,0.0,0.0,,259.056243896484,2.12132024765015,12.0,0.0,6.0,1.5,2.11999988555908,,2.02869009971619,0.0,,0.16666667163372,0.0,1.06066012382507,0.0,1.0,0.0,,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,27.0,0.0,0.0,2.08200001716614,,0.0,,,0.0,0.0,,0.0,0.0370370373129845,0.0,,6.0,0.0,0.0,6.0,0.647463142871857,0.0,0.0,,0.0,0.0,,0.239916756749153,1.96953153610229,0.0399861261248589,6.0,5.40515375137329,6.0,,0.0,0.0,1.68189420723941e-10,6.0,0.0,0.0,0.0,,6.0,3.0,0.0,,,0.0,233.878387451172,6.0,,0.0,0.0,,,233.878387451172,0.0,76.4024887084961,,233.878387451172,0.0,0.16666667163372,95.9930114746094,1.0,0.0,,0.0,116.939193725586,0.0,15.9988355636597,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,8.17278575897217,6.0,,0.0,,0.0,0.0,0.0,4.11546468734741,0.0,0.0,,,0.0,6.0,0.0,0.0,0.0,0.0,1.40339994430542,0.0,,,36.0,0.0,24.0,2.0,0.0,72.0659980773926,,0.0,2.26430296897888,0.0,91.3268814086914,0.0,,-33.8410758972168,0.0,,,0.0,-5.64017963409424,,6.0,,26.442,2.02863144874573,,
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.0,2.0,0.0,14.7774000167847,0.0,1.56630075576203e-09,2.0,0.0,0.341080158948898,0.0,0.0,3.0,0.0,2.0,0.0,0.0,3.69962096214294,0.0,0.0,0.244189888238907,0.0,0.0,0.0,0.0,0.0,0.0,0.467771142721176,0.0,0.0,0.0,0.0,-0.103349409997463,2.08433222770691,0.0,0.567940950393677,0.0,-0.0530903302133083,1.0,0.0,3.0,0.0,1.3687,49.0724143981934,0.0,2.0,0.0,-10.8420648574829,0.0,2.0,0.0,0.0,-5.56954145431519,0.0,0.0,0.0,0.0,2.0,0.599945545196533,0.0,0.0,0.0,0.0834903791546822,0.0,0.0,0.0,55.83447265625,3.0,5.86817216873169,2.41835045814514,34.9693794250488,6.0,0.0,1.06290197372437,7.70037889480591,0.0,0.0,12.3360748291016,0.462910056114197,19.0100002288818,-0.193793177604675,172.385375976562,0.0,2.89161396026611,0.0,38.0868453979492,4.77382135391235,0.0,8.92767333984375,0.0,2.58496260643005,11.998706817627,2.70710682868958,0.0,0.716221928596497,0.634450256824493,0.0,1.41421353816986,1.80233669281006,0.0,0.0,0.0,323.893341064453,0.70710676908493,6.0,0.0,2.0,0.0,1.57000005245209,0.0,1.37340795993805,0.0,0.0,0.369666755199432,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.54900002479553,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.532228827476501,0.0,0.0,0.0,0.0,0.0,0.0,0.117590703070164,1.00400400161743,0.0275636222213507,10.7127532958984,10.6474771499634,3.95173740386963,0.0,0.0,0.0,7.51464002135549e-10,2.95173740386963,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,81.0053176879883,0.0,0.0,0.0,0.0,0.0,0.0,56.6020469665527,0.0,20.877420425415,0.0,23.3460159301758,0.0,0.631549954414368,71.5610275268555,1.0,0.0,0.0,0.0,0.0,0.0,26.1232776641846,1.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,-0.0112892696633935,0.0,0.0,0.0,-0.00265132472850382,3.06072163581848,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.976389229297638,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,1.00199997425079,0.0,0.0,0.0,6.0,0.0,6.0,1.0,0.0,59.4749984741211,0.0,0.0,52.8239517211914,0.0,151.507949829102,0.0,0.0,-33.4741859436035,0.0,0.0,0.0,0.0,-17.1956043243408,0.0,0.0,0.0,16.05,0.710924386978149,0.0,0.0
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.0,17.5953998565674,0.0,1.01083053039019e-09,2.0,0.0,0.35031321644783,0.0,0.0,3.0,0.0,2.0,0.0,0.0,4.56962108612061,0.0,0.0,0.237265080213547,0.0,0.0,0.0,0.0,0.0,0.0,0.484594643115997,0.0,0.0,0.0,0.0,-0.0945650860667229,2.19112801551819,0.0,0.534444212913513,0.0,-0.0483303628861904,1.0,0.0,3.0,0.0,1.5248,52.0670967102051,0.0,2.0,0.0,-10.16051197052,0.0,2.0,0.0,0.0,-5.19283866882324,0.0,0.0,0.0,0.0,2.0,0.426243305206299,0.0,0.0,0.0,0.0745517313480377,0.0,0.0,0.0,55.3775444030762,3.0,7.02517175674438,3.24841809272766,78.9185180664062,6.0,0.0,1.5421416759491,8.57037925720215,0.0,0.0,10.8065214157104,0.801783740520477,19.0100002288818,-0.175355419516563,168.943435668945,0.0,2.46762442588806,0.0,32.9680709838867,5.45749759674072,0.0,7.52812242507935,0.0,2.58496260643005,11.9989070892334,2.70710682868958,0.0,0.793355107307434,0.565408766269684,0.0,1.41421353816986,1.52609634399414,0.0,0.0,0.0,327.787506103516,0.70710676908493,6.0,0.0,2.0,0.0,1.57000005245209,0.0,1.42354691028595,0.0,1.0,0.394191086292267,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.72500002384186,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.515405356884003,0.0,0.0,0.0,0.0,0.0,0.0,0.10057757794857,1.17939603328705,0.0229664724320173,46.2580909729004,10.9439945220947,7.65267562866211,0.0,0.0,0.0,4.61328808487593e-10,6.65267562866211,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,114.287864685059,0.0,0.0,0.0,0.0,0.0,0.0,79.9560928344727,0.0,10.0993700027466,0.0,32.428466796875,0.0,0.561984598636627,63.9653244018555,1.0,0.0,0.0,0.0,0.0,0.0,23.370210647583,1.0,0.0,0.0,0.0,0.0,0.0164902284741402,0.0,0.0,-0.00670298840850592,0.0,0.0,0.0,-0.00154212629422545,3.28381586074829,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0926878452301,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,1.08599996566772,0.0,0.0,0.0,6.0,0.0,6.0,1.0,0.0,103.925998687744,0.0,0.0,52.6127510070801,0.0,158.844055175781,0.0,0.0,-30.9972534179688,0.0,0.0,0.0,0.0,-15.8420886993408,0.0,0.0,0.0,19.124,0.767581105232239,0.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.0,5.0,0.0,40.3881988525391,0.0,6.19980067284587e-10,0.0,0.0,0.443036764860153,0.0,0.0,6.125,0.0,2.52,0.0,1.8,5.21282815933228,0.0,7.0,0.167722433805466,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.569053709506989,0.0,0.0,0.0,0.0,-0.228723496198654,4.60770845413208,0.0,0.525152504444122,0.0,-0.0587061084806919,2.0,0.0,6.125,0.0833333358168602,2.9934,68.9722671508789,0.0,2.51999998092651,0.16666667163372,-27.7224788665771,0.0,0.0,0.0,1.79999995231628,-7.11548566818237,0.0,0.0,0.0,0.0,6.0,0.622581303119659,0.0,0.0,0.0,0.120973698794842,0.0,0.0,0.0,52.2329330444336,8.0,8.44905281066895,5.57718801498413,34.9701538085938,36.0,0.0,2.95526051521301,17.5871715545654,0.0,0.0,20.994327545166,2.30930733680725,88.0199966430664,-0.178569987416267,150.031967163086,0.0,3.47838234901428,1.30749583244324,60.3033332824707,6.00330066680908,0.681525647640228,9.99117755889893,0.0,4.0,11.9985628128052,5.98312759399414,0.59917026758194,0.551628649234772,0.406333029270172,0.0,3.78769373893738,1.55406677722931,0.0,0.125988155603409,0.0,348.145385742188,3.3650438785553,12.0,0.0,8.0,2.30453038215637,1.89999997615814,0.0,2.56632423400879,0.0,0.0,0.180951297283173,0.577350258827209,1.4267463684082,0.0,1.0,0.0,0.0,0.0,1.30473780632019,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.0,0.0,0.0,1.97000002861023,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,8.0,0.0629940778017044,0.0,6.0,0.430946290493011,0.0,0.0,0.0,0.0,0.0,0.0,0.173213079571724,4.58302450180054,0.028698293492198,23.4255065917969,0.887745141983032,11.9034748077393,0.0,0.0,0.0,1.34552799457843e-10,17.8069496154785,0.0,0.816496610641479,0.0,0.0,8.0,14.8069496154785,0.760079681873322,0.0,0.0,5.90347480773926,452.600219726562,6.0,0.0,0.0,1.13807117938995,0.0,0.0,480.79052734375,0.377964466810226,-48.0814552307129,0.0,564.630737304688,0.0,0.324440598487854,139.932357788086,1.0,0.0,0.0,0.0,375.508026123047,0.0,30.4294376373291,0.0,101.468994140625,0.0,0.0,0.0,0.0509229935705662,0.0,0.0,-0.0152897946536541,0.0,0.0,0.0,-0.00233003846369684,9.84656238555908,6.0,0.0,-0.00136178592219949,0.0,0.0,2.0,0.0,5.238853931427,-0.0231314580887556,0.0,0.0,0.0,0.333333343267441,6.0,0.0,0.0,0.0,0.0,2.14079999923706,0.0,0.0,0.0,58.0,0.0,36.0,4.0,0.0,142.971996307373,0.0,0.436435788869858,23.0271263122559,0.344206035137177,198.113418579102,0.499412149190903,0.0,-79.6290283203125,0.0,0.0,0.0,0.0,-20.4382591247559,0.0,4.0,0.0,36.462,2.04138422012329,0.0,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.0,5.0,0.0,59.2529983520508,0.0,6.83276057955595e-09,0.0,0.0,0.499994963407516,0.0,0.0,10.0833333333333,0.0,3.39506172839506,0.0,1.5625,2.51999998092651,0.0,21.0,0.125003784894943,0.0,0.0,0.0,0.0,0.0,0.0,0.914204061031342,0.0,0.0,0.0,0.0,-0.688944637775421,5.68488311767578,0.0,0.4656662940979,0.0,-0.11482410877943,6.0,0.0,10.0833330154419,0.0370370373129845,5.607,124.558387756348,0.0,3.3950617313385,0.222222223877907,-93.8672637939453,0.0,0.0,0.0,1.5625,-15.6445436477661,0.0,0.0,0.0,0.0,6.0,0.455987989902496,0.0,0.0,0.0,0.167216703295708,0.0,0.0,0.0,11.6895122528076,12.0,11.3837738037109,9.80336093902588,34.9739570617676,60.0,0.0,4.90168046951294,23.6399993896484,0.0,0.0,8.80922222137451,4.15168046951294,12.0600004196167,-0.167001381516457,31.6687927246094,0.0,1.46820378303528,4.0044116973877,23.8656177520752,7.47172689437866,2.00220584869385,3.97760272026062,0.0,4.58496236801147,11.9985628128052,9.46410179138184,1.00110292434692,0.374626159667969,0.465662807226181,0.0,5.46410179138184,1.38731706142426,0.0,0.45367643237114,0.0,369.117736816406,5.154700756073,12.0,0.120535716414452,12.0,4.97606754302979,1.46000003814697,0.0,2.84247040748596,0.0,0.0,0.16666667163372,1.15470051765442,2.87293410301208,0.0,1.0,0.0,0.0,0.0,1.65868926048279,0.0,0.0,0.0,0.666666686534882,0.829344630241394,0.0,0.200000002980232,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,174.0,0.0,0.0,4.27799987792969,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.015625,0.0,0.0,12.0,0.106302507221699,0.0,6.0,0.0857959091663361,0.0,0.0,0.0,0.0,0.0,0.0,0.0646558403968811,13.0725631713867,0.0107759730890393,58.2765197753906,0.74952620267868,23.7104244232178,0.0,0.0,0.0,1.20191745445197e-09,41.4208488464355,0.0,3.64273452758789,0.0,0.0,12.0,90.6973724365234,4.97606754302979,0.0,0.0,69.986946105957,1112.02917480469,6.0,0.0,0.0,7.01965713500977,0.0,0.0,1287.06384277344,0.85042005777359,-305.780151367188,0.0,1797.39135742188,0.0,0.16666667163372,278.167297363281,1.0,0.0,0.0,0.0,1744.31628417969,0.482142865657806,46.3612174987793,0.0,845.620544433594,0.0,0.0,0.0,0.189304560422897,0.0,0.0,-3.46944695195361e-18,0.0,0.0,0.0,-0.0946522802114487,13.7643575668335,6.0,0.0,-0.0473261401057243,0.0,0.0,6.0,0.0,8.07947444915771,3.46944695195361e-18,0.0,0.0,0.0,9.12546539306641,6.0,0.0,0.0,0.0,0.0,3.61560010910034,0.0,0.0,0.0,102.0,0.0,60.0,4.0,0.0,284.783992767334,0.0,2.77899146080017,9.38847541809082,3.65978360176086,337.448944091797,4.78164720535278,0.0,-254.301681518555,0.0,0.0,0.0,0.0,-42.3836135864258,0.0,0.0,0.0,56.502,2.8424129486084,0.0,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,2.0,2.0,13.9007997512817,0.0,0.174728348851204,2.0,0.0,0.262159526348114,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,5.46603488922119,0.0,0.0,0.258598148822784,0.0,0.0,0.0,0.0,0.0,0.0,0.308811187744141,0.0,0.0,0.0,0.0,-0.195015832781792,2.92630219459534,0.0,0.627315998077393,0.0,-0.0860190764069557,0.0,0.0,4.0,0.0,0.5416,19.4999122619629,0.0,1.33333337306976,0.0,-12.3142938613892,0.0,1.0,0.0,,-5.43168306350708,0.0,0.0,1.0,0.0,3.0,0.222221478819847,91.9878158569336,0.0,0.0,0.153052613139153,0.0,0.0,0.0,43.6451835632324,4.0,5.17695713043213,2.44721364974976,15.9979419708252,12.0,0.0,0.973606824874878,8.75596523284912,0.0,0.3660669028759,27.5621566772461,0.585410177707672,52.0200004577637,-0.372745186090469,173.686676025391,0.0,4.57278108596802,0.0,109.684020996094,3.88754177093506,0.0,18.197452545166,0.0,3.0,11.9966878890991,3.5773503780365,0.0,0.87976336479187,0.737355470657349,0.0,1.73205077648163,1.58689296245575,0.0,0.0,0.0,159.299072265625,1.73205077648163,9.0,0.0,3.0,0.0,1.46000003814697,0.0,1.98441588878632,0.0,0.0,0.346942931413651,0.577350258827209,0.0,2.0,0.633933067321777,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,44.0800018310547,0.0,0.0,2.0,1.0,9.0,0.0,0.0,0.32600000500679,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.691188812255859,0.0,0.0,0.0,0.0,0.0,0.0,0.436489254236221,0.00514088990166783,0.0724170431494713,5.13445711135864,8.03581714630127,3.49827718734741,1.0,0.0,0.0,0.0597096048295498,4.0517430305481,44.08,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,79.0419998168945,0.0,0.0,0.0,0.0,0.0,0.0,64.1731872558594,0.111803397536278,96.0864791870117,0.0,52.4556083679199,0.0,0.552041709423065,158.688949584961,1.0,0.0,1.0,1.0,0.0,0.0,39.812915802002,0.0,0.0,0.0,0.0,0.0,0.0965122357010841,0.0,0.0,-0.0441818237304688,0.0,0.0,0.0,-0.00407429318875074,5.1954402923584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.00313854217529,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,-0.0716999992728233,0.0,0.0,0.0,9.0,0.0,12.0,1.0,1.0,54.0279989242554,0.0,0.0,18.142635345459,0.0,77.6002044677734,0.0,0.0,-49.0049209594727,0.0,0.0,0.0,0.0,-21.6154651641846,0.0,0.0,0.0,16.0295,0.767157971858978,0.0,0.0
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.0,10.0,0.0,46.9622001647949,0.0,,0.0,0.0,,0.0,0.0,17.4156378600823,0.0,6.31065759637188,0.0,2.82333333333333,27.5409336090088,0.0,48.0,,5.80259275436401,0.0,0.0,17.2723503112793,0.0,0.0,,0.0,1.65523326396942,0.0,0.037037037037037,,,0.0,,0.0,,0.0,0.0,17.4156379699707,0.224656850099564,3.8845,,0.0,6.3106575012207,0.607585906982422,,0.0,0.0,0.0,2.82333326339722,,2.0,0.0,2.0,1.0,19.0,,,0.0,0.0,0.154548421502113,0.0,1.0,0.0,,24.0,11.7661056518555,14.2134103775024,15.9969310760498,138.0,0.0,7.93455600738525,51.3750686645508,0.0,,,6.65838050842285,1564.0400390625,-0.373381942510605,,0.0,,4.58276700973511,,5.28758859634399,3.42604804039001,,0.0,5.58496236801147,11.9932918548584,17.0601139068604,2.55961799621582,,,0.0,11.4266519546509,,0.0,1.5995512008667,0.0,,11.2200775146484,43.0,1.04295885562897,27.0,9.62755584716797,3.22000002861023,0.0,,0.0,0.0,,2.55581068992615,8.69066524505615,3.0,,0.0,0.0,0.25,7.78535461425781,1.08364999294281,4.0,0.0,0.546985328197479,5.75079965591431,5.30222702026367,0.5,0.0,0.0,0.0,4.37420654296875,7.42786931991577,0.0,1.63299322128296,0.0,0.0,0.0,38.7700004577637,0.0,0.0,0.0,0.0,1141.0,0.25,0.0,3.75,0.0,1.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0768057405948639,0.0,0.0,27.0,0.170689880847931,0.0,16.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.500839293003082,,26.6833953857422,,29.1590156555176,0.0,0.0,1.0,,45.6535682678223,40.46,5.20828104019165,0.0,0.0,27.0,52.3180313110352,9.3944845199585,0.0,0.0,53.0325355529785,1921.11511230469,12.0,0.0,0.0,15.2365789413452,0.0,0.0,2375.25170898438,1.33647608757019,,0.0,3673.05615234375,0.117851130664349,,,1.0,0.0,0.0,1.0,4102.3662109375,0.168203353881836,,0.0,3681.16674804688,0.0,0.0,0.0,0.557066082954407,0.0,1.0,-0.210522040724754,0.0,0.0,0.0,-0.0990970209240913,,3.0,0.0,-0.232138082385063,0.0,0.0,7.0,9.0,,0.530371069908142,0.40824830532074,0.0,0.0,13.1870088577271,12.0,2.0,1.85250663757324,0.0,2.0,0.70770001411438,4.0,0.0,0.0,399.0,0.0,138.0,9.0,4.0,302.223992347717,1.0,2.07414174079895,,3.05118560791016,,4.04992532730103,0.0,,0.0,0.0,0.0,0.0,,0.0,5.0,0.0,96.988,,0.0,0.0
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,6.0,2.0,37.2195014953613,0.0,0.903278350830078,3.0,0.0,0.249088421463966,,,10.0,0.0,5.76,1.0,5.53086419753086,14.7364835739136,,9.0,0.210531711578369,1.65096366405487,0.0,,1.31037068367004,0.0,0.0,0.305435866117477,0.0,0.0,0.0,0.555555555555556,-0.339485943317413,6.59956884384155,,0.450738191604614,0.0,-0.0827323645353317,0.0,,10.0,0.0,-0.6571,41.3262138366699,0.0,5.76000022888184,0.0,-45.9332733154297,0.0,0.0,0.0,5.53086423873901,-11.1938896179199,0.0,0.0,4.0,0.0,3.0,0.54112321138382,103.433082580566,0.0,0.0,0.173864006996155,0.0,5.0,0.0,93.9762115478516,10.0,7.44613599777222,5.89577341079712,16.0169315338135,38.0,,3.07505488395691,21.4075164794922,0.0,0.281194418668747,104.45272064209,2.06690835952759,351.049987792969,-0.394651591777802,255.484848022461,,6.45362329483032,0.948556900024414,283.966400146484,3.28509926795959,0.585876286029816,17.5448970794678,0.0,4.32192802429199,11.9989995956421,7.98312759399414,0.239434629678726,0.524158954620361,0.601454615592957,,4.70190715789795,1.59331595897675,1.0,0.0590822473168373,,264.401702880859,3.69249796867371,22.0,0.0,9.0,2.0790114402771,1.46000003814697,0.0,4.05241441726685,0.0,,0.189088404178619,0.61237245798111,1.56355690956116,5.0,0.718805611133575,0.0,0.0,0.0,0.891010880470276,0.0,5.0,0.0,0.0,0.235702261328697,0.877205312252045,0.5,1.0,0.0,0.0,0.0,1.0,,0.0,,2.0,0.0,73.129997253418,0.0,0.0,2.0,2.0,134.0,0.0,0.0,-1.23300004005432,,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.694564163684845,0.0,0.0,0.0,0.0,0.0,,0.771994411945343,0.997401714324951,0.047697763890028,13.0433835983276,2.75242900848389,10.910008430481,0.0,0.0,5.0,0.136869296431541,12.2144832611084,73.13,0.702015101909637,0.0,0.0,9.0,11.2696714401245,1.05889523029327,,,11.6014852523804,336.996612548828,0.0,,0.0,1.03240871429443,,0.0,339.507019042969,0.28257417678833,143.134918212891,0.0,363.764099121094,0.0,0.354784846305847,408.841156005859,1.0,0.0,2.0,0.0,302.818725585938,0.0,47.9767379760742,0.0,248.818557739258,,0.0,0.0,0.240894138813019,0.0,1.0,-0.0702354088425636,0.0,0.0,0.0,-0.0694987028837204,24.4239139556885,0.0,0.0,0.0811028182506561,,0.56462162733078,0.0,1.0,11.8070039749146,-0.0802550092339516,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,-0.998700022697449,0.0,0.0,0.0,81.0,0.0,38.0,5.0,1.0,136.065997123718,1.0,0.250920206308365,11.9023580551147,0.302690118551254,112.34992980957,0.205912604928017,,-124.874740600586,0.0,0.0,0.0,3.0,-30.4318408966064,,0.0,0.0,36.1346,1.64387619495392,0.0,0.0
-InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.0,15.0,0.0,105.91429901123,0.0,1.6277437210083,9.0,0.0,0.273327350616455,0.0,0.0,22.0416666666667,0.0,10.87109375,0.0,8.79238754325259,37.8566246032715,0.0,31.0,0.212558269500732,10.9012756347656,0.0,0.0,12.6900701522827,0.0,4.0,0.212240010499954,0.0,2.61049914360046,0.0,0.291666666666667,-0.321351289749146,14.8073215484619,0.0,0.4806008040905,0.0,-0.035777997225523,0.0,0.0,22.0416660308838,0.0589255653321743,6.0811,84.113395690918,0.0,10.87109375,0.218443363904953,-127.355567932129,0.0,1.0,0.0,8.79238796234131,-14.1792707443237,0.0,0.0,7.0,1.0,10.0,0.417820453643799,76.8159637451172,0.0,0.0,0.258701413869858,0.0,7.0,0.0,312.19921875,24.0,11.4028367996216,16.1090259552002,15.9959259033203,112.0,0.0,8.75565433502197,61.661376953125,0.0,0.122020430862904,472.698883056641,7.28530263900757,2584.02001953125,-0.311738401651382,495.921417236328,0.0,11.935341835022,4.46549701690674,750.871520996094,3.79320883750916,2.9908652305603,18.9590225219727,0.0,5.58496236801147,11.8900003433228,18.1649265289307,1.62169170379639,0.900874674320221,0.509471774101257,0.0,11.2200508117676,1.40789306163788,0.0,1.20536088943481,0.0,552.717651367188,10.5079345703125,56.0,0.37843519449234,24.0,7.01395225524902,3.66000008583069,0.0,9.13233184814453,0.0,0.0,0.170805588364601,2.38962864875793,5.15379476547241,2.0,0.877979576587677,0.0,0.0,0.20412415266037,3.14590311050415,2.0915675163269,2.0,0.0,0.367851138114929,2.64973950386047,11.431601524353,0.466666668653488,0.0,0.0833333358168602,0.0,1.09547412395477,6.3576922416687,0.0,1.72758090496063,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,1709.0,0.0,0.0,6.89799976348877,0.0,0.875,0.0,1.0,0.0,0.0,0.0,2.0,0.0441941730678082,0.0,0.0,24.0,0.158098042011261,0.0,0.0,0.787759959697723,0.0,0.0,0.0,0.0,0.0,0.0,1.19274246692657,17.3388957977295,0.0301159787923098,25.5489387512207,1.25158405303955,24.9962768554688,0.0,1.0,7.0,0.109928302466869,33.7707443237305,26.3,3.59375286102295,0.0,0.0,24.0,31.6641845703125,5.07159423828125,0.0,0.0,27.9962768554688,1637.86596679688,0.0,0.0,1.0,5.3940372467041,0.0,0.0,1798.31701660156,1.62271893024445,362.309173583984,0.0,2320.2080078125,0.176776692271233,0.205830737948418,953.172973632812,1.0,0.0,0.0,5.0,2240.19482421875,0.225261896848679,41.4824752807617,0.0,1857.11157226562,0.0,0.0510310381650925,0.0,0.283362030982971,0.0,0.0,-0.17776820063591,0.0,0.0,0.0,0.0595415756106377,133.3837890625,6.0,0.0,-0.0149074355140328,0.0,0.0,0.0,3.0,58.4137687683105,-0.0144465304911137,0.5,0.0,0.0,1.97008371353149,0.0,15.0,1.32402980327606,4.0,6.0,4.16400003433228,0.0,0.0,0.0,569.0,0.0,112.0,14.0,6.0,296.239992141724,1.0,2.29137563705444,3.11849117279053,3.15134692192078,133.612228393555,3.1732976436615,0.0,-202.301452636719,0.0,0.0,0.0,4.0,-22.5234527587891,0.0,0.0,0.0,102.759,4.04724597930908,0.0,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,3.0,0.0,12.4054002761841,4.0,2.40343656088271e-09,2.0,0.0,0.338133037090302,0.0,0.0,6.0,0.0,2.22222222222222,0.0,3.0,4.81199979782104,0.0,4.0,0.246400237083435,0.0,0.0,0.0,0.0,0.0,0.0,0.807429075241089,0.0,0.0,0.0,0.0,-0.539232552051544,2.32019710540771,0.0,0.666666686534882,0.0,-0.134808138012886,4.0,0.0,6.0,0.0,1.991,48.0649261474609,0.0,2.22222232818604,0.0,-32.0996284484863,0.0,2.0,0.0,3.0,-8.02490711212158,0.0,0.0,0.0,0.0,2.0,0.682030975818634,46.9842834472656,0.0,0.0,0.357081592082977,0.0,0.0,0.0,11.4634294509888,6.0,3.66421484947205,2.5118579864502,19.0020332336426,22.0,0.0,1.0059289932251,5.7480001449585,0.0,0.19257090985775,7.6557240486145,0.520821630954742,5.03999996185303,-0.190124750137329,46.9842834472656,0.0,3.82786202430725,0.142857149243355,31.3779335021973,2.65272426605225,0.0,15.6889667510986,0.0,3.58496260643005,11.9978256225586,5.154700756073,0.0,0.515426516532898,0.802808225154877,0.0,2.64273452758789,2.15150594711304,0.0,0.0,0.0,197.000045776367,2.48803377151489,6.0,0.0,5.0,1.33333337306976,1.24000000953674,0.0,1.53566193580627,0.0,0.0,0.5,0.666666686534882,0.0,0.0,0.807429075241089,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,1.182000041008,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.19257090985775,0.0,0.0,0.0,0.0,0.0,0.0,0.128606349229813,1.64249861240387,0.0643031746149063,12.0081768035889,18.4289093017578,7.32714033126831,0.0,0.0,0.0,1.03587605160271e-09,11.3312282562256,0.0,1.33333337306976,0.0,0.0,5.0,10.0081768035889,0.0,0.0,0.0,0.0,55.0831069946289,0.0,0.0,0.0,0.0,0.0,0.0,52.2674255371094,0.0714285746216774,-150.015762329102,0.0,53.1347694396973,0.0,0.25,162.942230224609,1.0,0.0,0.0,2.0,28.408899307251,0.00510204071179032,48.5800399780273,0.0,0.0,0.0,0.0,0.0,0.3345066010952,0.0,0.0,-0.111502200365067,0.0,0.0,0.0,-0.1672533005476,3.52497816085815,0.0,0.0,0.111502200365067,0.0,0.0,0.0,0.0,1.20478093624115,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,1.28159999847412,0.0,0.0,0.0,24.0,0.0,22.0,2.0,0.0,100.013996124268,0.0,0.0539949238300323,11.8549556732178,0.0,197.000045776367,0.0,0.0,-131.564300537109,0.0,0.0,0.0,0.0,-32.8910751342773,0.0,0.0,0.0,11.458,0.78453528881073,0.0,0.0
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,7.0,0.0,49.0309982299805,0.0,0.953443288803101,0.0,0.0,0.171535179018974,0.0,,10.0833333333333,0.0,4.88888888888889,1.0,2.77777777777778,11.3216562271118,0.0,15.0,0.277249395847321,6.08364343643188,0.0,0.0,4.74510288238525,0.0,0.0,0.400507181882858,0.0,0.0,0.0,0.25,-0.31426739692688,7.59923887252808,0.0,0.353412747383118,0.0,-0.0577279776334763,0.0,0.0,10.0833330154419,0.102062076330185,1.44,52.3722953796387,0.0,4.88888883590698,0.0589255653321743,-41.095157623291,0.0,1.0,0.0,2.77777767181396,-7.54879570007324,0.0,0.0,0.0,0.0,11.0,0.314388871192932,44.1317367553711,0.0,0.0,0.255537241697311,0.0,3.0,0.0,78.3926391601562,12.0,8.73950672149658,6.59767532348633,15.9959211349487,54.0,0.0,3.41820240020752,23.2183437347412,0.0,0.122040882706642,61.512638092041,2.27643442153931,268.040008544922,-0.272786885499954,216.785202026367,0.0,4.2518105506897,1.43712949752808,170.10563659668,3.29201984405518,0.804643392562866,11.7578592300415,0.0,4.58496236801147,11.8500003814697,8.97469139099121,0.461761653423309,0.770447015762329,0.517279624938965,0.0,5.75321865081787,1.18508124351501,0.0,0.155487105250359,0.0,317.482604980469,4.64273881912231,20.0,0.0712520033121109,12.0,3.93491888046265,1.89999997615814,0.0,5.34225845336914,0.0,0.0,0.325604110956192,0.594819009304047,2.49635076522827,4.0,0.877959132194519,0.0,0.0,0.0,1.67180705070496,0.0,4.0,0.0,0.232307806611061,0.749133408069611,1.05421149730682,0.428571432828903,1.0,0.0,0.0,0.446383982896805,0.816496610641479,,0.0,0.0,0.0,0.0,49.7400016784668,0.0,0.0,0.0,0.0,202.0,0.0,0.0,0.777999997138977,0.0,0.75,0.0,0.0,0.0,0.0,0.0,2.0,0.0320750139653683,0.0,0.0,12.0,0.0160375069826841,0.0,6.0,0.599492847919464,0.0,0.0,0.0,0.0,0.0,0.0,0.470406204462051,1.15089988708496,0.0325149111449718,14.2689142227173,0.552949786186218,13.5779161453247,0.0,0.0,3.0,0.125465631484985,16.9375801086426,49.74,1.70677959918976,0.0,0.0,12.0,17.7124824523926,2.14343500137329,0.0,0.0,13.4354858398438,535.942077636719,6.0,0.0,0.0,2.48146510124207,0.0,0.0,586.662292480469,0.228976875543594,71.9560699462891,0.0,722.033752441406,0.0,0.347589910030365,283.749237060547,1.0,0.0,0.0,1.0,644.07080078125,0.0356269292533398,32.6331253051758,0.0,426.329650878906,0.0,0.0,0.0,0.184992045164108,0.0,1.0,-0.0959643051028252,0.0,0.0,0.0,0.0642026141285896,27.5390758514404,5.0,0.0,-0.0894711911678314,0.0,0.25,1.0,0.0,13.3002195358276,0.0298760123550892,0.0,0.0,0.0,1.0,6.0,6.0,0.0,1.0,0.0,1.07280004024506,0.0,0.0,0.0,127.0,0.0,54.0,6.0,1.0,156.099996566772,2.0,0.417923778295517,14.7494602203369,0.42943599820137,144.829132080078,0.397046655416489,,-113.643600463867,0.0,0.0,0.0,0.0,-20.87526512146,0.0,5.0,0.0,44.3305,1.30353677272797,0.0,0.0
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,3.0,5.0,1.0,41.2304000854492,0.0,0.464303612709045,0.0,0.0,0.393815666437149,0.0,0.0,9.09090909090909,0.0,3.1640625,0.0,1.6,7.4136209487915,0.0,15.0,0.138652786612511,0.0,0.0,0.0,0.0,0.0,0.0,0.734025835990906,0.0,0.0,0.0,0.0909090909090909,-0.955249667167664,5.27733850479126,0.0,0.460759550333023,0.0785674229264259,-0.140074908733368,3.0,0.0,9.09090900421143,0.281063169240952,1.1582,95.2106399536133,0.0,3.1640625,0.462506860494614,-123.905639648438,0.0,1.0,0.0,1.60000002384186,-18.1691455841064,1.0,0.0,2.0,0.0,5.0,0.322845190763474,144.329879760742,0.0,0.0,0.313847154378891,0.0,1.0,0.0,34.499568939209,11.0,10.3602609634399,7.32009077072144,34.9710578918457,54.0,0.0,3.85575366020203,19.7463798522949,0.0,0.400745958089828,44.8971977233887,3.30191802978516,86.0599975585938,-0.363484412431717,95.7914123535156,0.0,5.74293041229248,1.99519336223602,124.661445617676,4.66787052154541,1.4388974905014,15.9458065032959,0.0,4.45943164825439,11.9985771179199,8.59385776519775,0.41897264122963,0.662602543830872,0.527258396148682,0.0,5.03658103942871,1.31086313724518,2.0,0.149182513356209,0.0,215.823165893555,4.8707537651062,14.0,0.0609925277531147,11.0,3.67512702941895,1.35000002384186,0.0,2.73473644256592,0.0,0.0,0.2411278039217,1.10829901695251,3.11997675895691,3.0,0.599254012107849,0.0,0.0,0.0,1.42437958717346,0.0,3.0,0.0,0.389911323785782,0.507867813110352,0.0,0.400000005960464,0.0,0.0,0.0,0.181443691253662,0.0,0.0,0.0,0.0,1.0,0.0,46.5299987792969,0.0,0.0,1.0,1.0,142.0,0.0,0.0,0.917999982833862,0.0,0.666666686534882,0.0,1.0,0.0294627826660872,0.0,0.0,3.0,0.0756222903728485,0.0,0.0,11.0,0.106373578310013,0.0,0.0,0.265974193811417,0.0,0.0,0.0,0.0,0.0,0.0,0.346134632825851,2.0200936794281,0.0442750826478004,36.4616661071777,2.09294772148132,18.1835803985596,0.0,0.0,1.0,0.0879806354641914,34.3970108032227,46.53,2.43893313407898,0.0,0.0,11.0,34.5669479370117,4.13089609146118,0.0,0.0,46.0954704284668,663.4755859375,0.0,0.0,0.0,4.53416681289673,0.0,0.0,754.069885253906,0.690595030784607,-168.570205688477,0.0,1014.21484375,0.0,0.279274672269821,468.697509765625,1.0,0.0,1.0,3.0,822.538330078125,0.193225711584091,66.3942108154297,0.0,465.803527832031,0.0,0.0,0.0,0.499897450208664,0.0,0.0,-0.27748766541481,0.0,0.0,0.0,0.224535048007965,15.8345623016357,1.0,0.0,-0.34016889333725,0.0,0.25,0.0,0.0,7.9183087348938,0.0751860663294792,1.0,0.0,0.0,6.33538293838501,0.0,2.0,0.0,1.0,0.0,1.4213000535965,0.0,0.0,0.0,82.0,0.0,54.0,4.0,0.0,214.410994529724,1.0,1.25095081329346,7.27738475799561,1.79763448238373,264.361633300781,1.4119508266449,0.0,-344.036071777344,0.0,0.0,0.0,0.0,-50.4484024047852,0.0,0.0,0.0,40.4718,2.07829856872559,0.0,0.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0,11.0,2.0,91.2618026733398,0.0,1.30027365684509,6.0,0.0,0.197119042277336,0.0,0.0,16.3718820861678,2.0,7.85204081632653,0.0,4.25,21.8641395568848,0.0,30.0,0.282409459352493,12.1977014541626,0.0,0.0,21.1690063476562,0.0,2.0,0.309048175811768,0.0,0.0,0.0,0.19047619047619,-0.418444156646729,13.9811811447144,0.0,0.361875385046005,0.0,-0.053874809294939,0.0,0.0,16.3718814849854,0.16666667163372,4.8286,93.322265625,0.0,7.85204076766968,0.262891709804535,-126.356201171875,0.0,0.0,0.0,4.25,-16.2684001922607,0.0,0.0,2.0,0.0,16.0,0.496287822723389,114.500183105469,0.0,0.0,0.108995750546455,0.0,4.0,0.0,208.644439697266,20.0,11.5337781906128,11.9274425506592,15.9959239959717,98.0,0.0,6.96126842498779,46.6198616027832,0.0,0.208365887403488,282.499786376953,4.75796175003052,1301.02001953125,-0.361398875713348,379.688385009766,0.0,13.503870010376,3.50291633605957,514.08935546875,4.86094284057617,2.50871586799622,24.574161529541,0.0,5.32192802429199,11.8500003814697,14.5351696014404,1.6406888961792,0.878959596157074,0.406282842159271,0.0,9.65139675140381,1.26444602012634,0.0,0.743891835212708,0.0,435.014801025391,8.18410968780518,40.0,0.425686538219452,21.0,6.82477712631226,3.22000002861023,0.0,9.92495059967041,0.0,0.0,0.160849094390869,1.18284916877747,5.39936637878418,2.0,0.791634082794189,0.0,0.0,0.0,4.36243915557861,0.200000002980232,2.0,0.0,0.191638320684433,2.51379179954529,4.84388399124146,0.454545468091965,0.0,0.0,0.0,1.64876699447632,3.15561699867249,0.0,0.0,0.0,2.0,0.0,40.4599990844727,0.0,0.0,2.0,0.0,814.0,0.0,0.0,4.05200004577637,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0555555559694767,0.0,0.0,21.0,0.0526229776442051,0.0,12.0,0.690951824188232,0.0,0.0,0.0,0.0,0.0,0.0,0.935532927513123,3.9196081161499,0.0447197295725346,21.5489387512207,3.4302122592926,21.6641845703125,0.0,0.0,4.0,0.093001700937748,29.3283672332764,40.46,2.7227041721344,0.0,0.0,21.0,31.3283672332764,4.2030177116394,0.0,0.0,28.6641845703125,1395.02160644531,12.0,0.0,0.0,5.70888519287109,0.0,0.0,1598.05151367188,0.492514550685883,209.861770629883,0.0,2143.703125,0.0,0.266177982091904,744.030700683594,1.0,0.0,2.0,2.0,2271.841796875,0.090175561606884,54.1791763305664,0.0,2004.98266601562,0.0,0.0,0.0,0.112795472145081,0.0,0.0,-0.0354328788816929,0.0,0.0,0.0,-0.0208534728735685,93.3886108398438,10.0,0.0,-0.00503200432285666,0.0,0.0909090936183929,4.0,2.0,43.8413848876953,-0.00484115490689874,0.0,0.0,0.0,5.00828838348389,12.0,6.0,0.0,4.0,0.0,1.97979998588562,0.0,0.0,0.0,340.0,0.0,98.0,10.0,2.0,248.195993423462,0.0,1.16005635261536,9.70297145843506,1.74711382389069,169.826599121094,2.00142669677734,0.0,-229.941329956055,0.0,0.0,0.0,2.0,-29.6050148010254,0.0,8.0,0.0,83.6096,2.75595688819885,0.0,0.0
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0,8.0,0.0,15.9699001312256,0.0,,0.0,0.0,,0.0,0.0,12.4567474048443,0.0,5.10416666666667,0.0,3.02972651605232,15.6508626937866,0.0,21.0,,0.965489387512207,0.0,0.0,6.12046384811401,0.0,0.0,,0.0,0.0,0.0,0.117647058823529,,,0.0,,0.117851130664349,,0.0,0.0,12.4567470550537,0.20412415266037,2.7848,,0.0,5.10416650772095,0.446958005428314,,0.0,0.0,0.0,3.02972650527954,,2.0,0.0,4.0,0.0,14.0,,,0.0,0.0,0.277969419956207,0.0,2.0,0.0,,16.0,8.9415111541748,8.79843616485596,16.0169334411621,82.0,0.0,4.62946462631226,29.3071365356445,0.0,,,3.36930751800537,436.059997558594,-0.331199526786804,,0.0,,1.97442638874054,,3.38606548309326,1.382115483284,,0.0,5.0,11.9989995956421,11.7067422866821,0.705025732517242,,,0.0,7.55855083465576,,0.0,0.401874363422394,0.0,,7.25475883483887,25.0,0.175146132707596,17.0,5.33819723129272,1.89999997615814,0.0,,0.0,0.0,,1.41068363189697,4.48048782348633,4.0,,0.0,0.0,0.0,3.06155180931091,0.25,3.0,0.5,0.25,2.23499155044556,1.53261888027191,0.5,0.400000005960464,0.0,0.0,1.18882620334625,3.41278743743896,0.0,0.0,0.0,0.0,0.0,84.7399978637695,0.0,1.0,0.0,0.0,443.0,0.0,0.0,2.51799988746643,0.0,1.0,0.0,0.0,0.0340206921100616,0.0,0.0,2.0,0.0466586165130138,0.0,0.0,17.0,0.071328766644001,0.0,11.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.46009087562561,,19.4033718109131,,19.6020431518555,0.0,0.0,2.0,,28.5116806030273,84.74,2.56341147422791,0.0,0.0,17.0,25.3171653747559,3.68636012077332,0.0,0.0,22.1558494567871,784.321105957031,11.0,0.0,0.0,4.55300283432007,0.0,2.0,903.4619140625,0.457096874713898,,1.0,1234.48657226562,0.0,,,1.0,0.0,0.0,0.0,1062.43762207031,0.0205692183226347,,0.0,900.896728515625,0.0,0.0,0.0,0.378622680902481,0.0,0.0,-0.181241571903229,0.0,0.0,0.0,-0.102529749274254,,0.0,0.0,0.265766769647598,0.0,0.5,5.0,6.0,,-0.218448951840401,0.666666686534882,0.0,0.0,3.95055055618286,11.0,2.0,0.0,0.0,0.0,0.678300023078918,0.0,0.0,0.0,212.0,1.0,82.0,7.0,2.0,210.127995491028,2.0,0.610212504863739,,0.813741445541382,,0.76761931180954,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,58.03,,0.0,0.0
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,9.0,2.0,75.1350021362305,0.0,0.573168694972992,0.0,0.0,0.162701234221458,0.0,0.0,12.4567474048443,0.0,5.10416666666667,0.0,2.83111111111111,16.1713123321533,0.0,24.0,0.349000126123428,5.46963167190552,0.0,0.0,15.0080585479736,0.0,0.0,0.285993725061417,0.0,0.0,0.0,0.0588235294117647,-0.306926608085632,14.8366584777832,0.0,0.586961627006531,0.0,-0.0384712219238281,0.0,0.0,12.4567470550537,0.136082768440247,3.1348,67.9008331298828,0.0,5.10416650772095,0.350732952356339,-72.870735168457,0.0,0.0,0.0,2.83111119270325,-9.13386535644531,0.0,0.0,2.0,0.0,14.0,0.396227210760117,49.1266555786133,0.0,0.0,0.109306521713734,0.0,1.0,0.0,169.519882202148,16.0,10.0765161514282,9.61880207061768,14.0040884017944,82.0,0.0,5.30341815948486,37.5086898803711,0.0,0.100822597742081,181.927642822266,4.14273452758789,849.02001953125,-0.303225100040436,347.905548095703,0.0,10.5160217285156,2.87293410301208,373.369964599609,5.93190622329712,1.71052324771881,21.5820255279541,0.0,5.0,11.8500003814697,11.7067422866821,1.18796277046204,0.761363327503204,0.612129628658295,0.0,7.57538747787476,1.59531855583191,0.0,0.627955734729767,0.0,438.131713867188,7.05539989471436,32.0,0.329027146100998,17.0,5.94414329528809,2.77999997138977,0.0,11.8495473861694,0.0,0.0,0.115643985569477,1.27614235877991,4.03467750549316,2.0,0.899177372455597,0.0,0.0,0.0,3.39886808395386,0.142857149243355,2.0,0.0,0.416666656732559,2.18593811988831,3.06523776054382,0.444444447755814,0.0,0.0,0.0,1.32471287250519,3.78969693183899,0.0,0.0,0.0,2.0,0.0,52.0400009155273,0.0,0.0,0.0,0.0,440.0,0.0,0.0,1.18599998950958,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0481125228106976,0.0,0.0,17.0,0.0999465584754944,2.0,12.0,0.714006304740906,0.0,0.0,0.0,0.0,0.0,0.0,0.766266882419586,0.837225019931793,0.0442927740514278,16.7199764251709,1.79079723358154,17.3323707580566,0.0,0.0,1.0,0.0386319272220135,24.6647415161133,52.04,3.11453151702881,0.0,0.0,17.0,24.9971122741699,3.48781371116638,0.0,0.0,16.3323707580566,1078.5830078125,12.0,0.0,0.0,4.9586329460144,0.0,0.0,1235.54272460938,0.622008442878723,208.552703857422,0.0,1686.6318359375,0.0,0.281612873077393,522.922546386719,1.0,0.0,0.0,0.0,1607.73693847656,0.124002821743488,40.327449798584,0.0,1106.58752441406,0.0,0.0,0.111111111938953,0.0316393189132214,0.0,0.0,-0.0131299579516053,0.0,0.0,0.0,0.00250134104862809,68.0111618041992,8.0,0.0,-0.00530712259933352,0.0,0.0,6.0,0.0,36.7795104980469,4.7607423766749e-05,0.0,0.0,0.0,5.26933193206787,12.0,0.0,0.0,4.0,0.0,0.915000021457672,0.0,0.0,0.0,230.0,0.0,82.0,8.0,2.0,196.167995452881,0.0,1.2087961435318,8.48495006561279,1.19862878322601,139.352828979492,1.42745113372803,0.0,-149.55256652832,0.0,0.0,0.0,0.0,-18.7454242706299,0.0,6.0,0.0,70.1768,2.41394257545471,0.0,0.0
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,4.0,2.0,27.1250991821289,0.0,0.531398475170135,2.0,0.0,0.303324580192566,0.0,,8.0,0.0,3.9375,1.0,2.8125,9.27044868469238,,8.0,0.186226531863213,0.0,0.0,,0.5,0.0,0.0,0.42748036980629,0.0,0.0,0.0,0.428571428571429,-0.373502910137177,4.61924743652344,0.0,0.384105682373047,0.0,-0.095408171415329,0.0,,8.0,0.0,0.4825,35.537914276123,0.0,3.9375,0.0,-31.0505828857422,0.0,0.0,0.0,2.8125,-7.93160963058472,0.0,0.0,2.0,0.0,6.0,0.382799863815308,95.3542251586914,0.0,0.0,0.253964155912399,0.0,3.0,0.0,47.5955276489258,8.0,7.07575511932373,4.45699596405029,15.9982604980469,30.0,0.0,2.10312223434448,14.8515510559082,0.0,0.330713599920273,41.585693359375,1.12101948261261,140.050003051758,-0.355054020881653,165.073837280273,,3.35385537147522,0.642584085464478,144.23014831543,3.21643424034119,0.246172472834587,11.6320552825928,0.0,4.0,11.9965486526489,6.56891393661499,0.0,0.67072719335556,0.455180943012238,,3.71874403953552,1.22208654880524,0.0,0.0,,192.974487304688,2.8205931186676,15.0,0.0,7.0,1.99156379699707,1.24000000953674,0.0,2.68671751022339,0.0,,0.267099261283875,0.5,1.23148417472839,5.0,0.669286370277405,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.16666667163372,0.0,1.0,0.5,1.0,0.0,0.0,0.0,0.333333343267441,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,67.0,0.0,0.0,0.273999989032745,,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,7.0,0.0,0.0,0.0,0.572519600391388,0.0,0.0,0.0,1.0,0.0,,0.500228226184845,0.456570476293564,0.0403430350124836,10.6289024353027,1.04998886585236,8.74410152435303,1.0,0.0,3.0,0.115040056407452,10.5189418792725,76.75,1.13807117938995,0.0,0.0,7.0,10.2421007156372,1.30473780632019,,0.0,7.15830421447754,233.688842773438,0.0,0.0,0.0,0.333333343267441,0.0,0.0,231.192886352539,0.120710678398609,41.8189735412598,0.0,247.551254272461,0.0,0.382809549570084,251.921768188477,1.0,0.0,1.0,1.0,202.46337890625,0.0158113874495029,39.1409683227539,0.0,92.8191223144531,,0.0,0.0,0.157892808318138,0.333333343267441,1.0,-0.112662121653557,0.0,0.5,0.0,0.091437041759491,12.5563869476318,0.0,0.0,-0.0823924243450165,,0.25,0.0,0.0,5.93672037124634,0.0246710982173681,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.675700008869171,0.0,0.0,0.0,43.0,0.0,30.0,3.0,1.0,110.051998138428,1.0,0.224272325634956,13.4966535568237,0.167673379182816,123.254867553711,0.0222663599997759,,-107.691612243652,0.0,0.0,0.0,1.0,-27.5089130401611,0.0,0.0,0.0,28.5305,1.40113127231598,0.0,0.0
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,6.0,1.0,37.1855010986328,0.0,0.447018951177597,2.0,0.0,0.268835872411728,0.0,0.0,8.0,0.0,5.14285714285714,1.0,5.0,17.3784847259521,0.0,6.0,0.254841774702072,0.25,0.0,0.0,1.0,0.0,0.0,0.24689719080925,0.0,0.0,0.0,0.428571428571429,-0.184160470962524,7.70167589187622,0.0,0.288302063941956,0.0,-0.0293304901570082,0.0,0.0,8.0,0.0,0.9016,48.7625007629395,0.0,5.14285707473755,0.0,-36.3719215393066,0.0,0.0,0.0,5.0,-5.79280757904053,0.0,0.0,4.0,0.0,3.0,0.319756984710693,19.7331295013428,0.0,0.0,0.132672294974327,0.0,3.0,1.0,148.738723754883,8.0,9.4222526550293,6.20306777954102,31.9720706939697,28.0,0.0,3.22842192649841,21.9015159606934,0.0,0.0444028712809086,110.944137573242,1.75188529491425,305.029998779297,-0.268818497657776,334.687255859375,0.0,7.80199384689331,0.94230729341507,249.643035888672,5.28474187850952,0.663318455219269,17.5558032989502,0.0,4.0,11.8900003433228,6.40577745437622,0.111803397536278,0.614478528499603,0.552956283092499,0.0,3.80806040763855,1.16101539134979,0.0,0.0559016987681389,0.0,424.677978515625,2.68252205848694,20.0,0.0,7.0,1.56294882297516,1.67999994754791,0.0,5.18417024612427,0.0,0.0,0.177689522504807,0.288675129413605,1.12993609905243,3.0,0.955597102642059,0.0,1.0,0.0,0.288675129413605,0.16666667163372,3.0,0.5,0.0,0.144337564706802,1.78885436058044,0.5,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,2.0,0.0,63.189998626709,0.0,0.0,2.0,0.0,75.0,0.0,0.0,1.17799997329712,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.753102779388428,0.0,0.0,0.0,1.0,0.0,0.0,0.561738967895508,1.06915605068207,0.0395035184919834,14.847728729248,2.64316940307617,9.33452606201172,0.0,0.0,3.0,0.0580417737364769,11.9192867279053,63.19,0.40824830532074,0.0,0.0,7.0,9.67194080352783,0.55258584022522,0.0,0.0,8.67194080352783,408.538940429688,0.0,0.0,0.0,0.288675129413605,0.0,0.0,389.878051757812,0.150000005960464,224.963394165039,0.0,381.724670410156,0.0,0.35941955447197,331.485992431641,1.0,0.0,0.0,1.0,302.373962402344,0.0,30.59059715271,0.0,205.165328979492,0.0,0.0,0.0,0.146802678704262,0.0,0.0,-0.115468233823776,0.0,0.0,0.0,0.0761703252792358,26.4765930175781,0.0,0.0,-0.0414497964084148,0.0,0.0,0.0,0.0,13.9767255783081,0.00137381989043206,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,1.03400003910065,0.0,0.0,0.0,61.0,0.0,28.0,5.0,2.0,120.135999679565,0.0,0.212132036685944,2.2759428024292,0.287132024765015,109.723854064941,0.150000005960464,0.0,-81.8429641723633,0.0,0.0,0.0,2.0,-13.0347948074341,0.0,0.0,0.0,40.6387,2.07048678398132,0.0,0.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,5.0,0.0,39.8829002380371,0.0,1.1924372600447e-09,2.0,0.0,0.294890582561493,0.0,0.0,6.125,0.0,3.11111111111111,0.0,1.8,8.74565601348877,0.0,7.0,0.278832048177719,7.73231601715088,0.0,0.0,3.96540641784668,0.0,0.0,0.439180463552475,0.0,0.0,0.0,0.125,-0.210261672735214,6.20779895782471,0.0,0.502701938152313,0.0,-0.0284716002643108,0.0,0.0,6.125,0.102062076330185,2.3296,55.8944244384766,0.0,3.11111116409302,0.0721687823534012,-26.7599697113037,0.0,1.0,0.0,1.79999995231628,-3.62357592582703,0.0,0.0,0.0,0.0,8.0,0.345179170370102,0.0,0.0,0.0,0.0922131165862083,0.0,1.0,0.0,71.3754119873047,8.0,8.29837989807129,4.67120838165283,12.1500825881958,34.0,0.0,2.60760712623596,19.4143447875977,0.0,0.0,34.1716346740723,1.6148077249527,200.0,-0.207942187786102,200.071807861328,0.0,4.23847103118896,1.03527474403381,95.7862167358398,5.47908926010132,0.589121699333191,11.8808212280273,0.0,4.0,11.8500003814697,5.81999111175537,0.335167527198792,0.864949405193329,0.523338437080383,0.0,3.9318516254425,1.37121951580048,0.0,0.0823979601264,0.0,356.748992919922,2.91228413581848,16.0,0.0261891391128302,8.0,2.30209517478943,2.33999991416931,0.0,4.37717723846436,0.0,0.0,0.130218967795372,0.20412415266037,1.59538793563843,0.0,1.0,0.0,0.0,0.0,1.10517168045044,0.0,0.0,0.0,0.0,0.348461717367172,2.00414514541626,0.400000005960464,0.0,0.0,0.0,0.144337564706802,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.0,0.0,0.0,2.93700003623962,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0,8.0,0.0185185186564922,0.0,6.0,0.560819566249847,0.0,0.0,0.0,0.0,0.0,0.0,0.268497496843338,3.66837406158447,0.0333030298352242,8.0,1.80908608436584,8.0,0.0,0.0,1.0,1.92086971328997e-10,9.0,0.0,0.492799282073975,0.0,0.0,8.0,7.0,0.594861328601837,0.0,0.0,3.0,387.989349365234,6.0,0.0,0.0,0.492799282073975,0.0,0.0,404.009490966797,0.0962250456213951,43.3946228027344,0.0,453.287109375,0.0,0.20497927069664,170.796859741211,1.0,0.0,0.0,0.0,327.250152587891,0.0,22.0380363464355,1.0,119.919326782227,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.2207536697388,6.0,0.0,0.0,0.0,0.0,1.0,0.0,8.01295471191406,0.0,0.0,0.0,0.0,0.0,6.0,2.0,0.0,1.0,1.0,1.91530001163483,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,96.0879974365234,0.0,0.179152488708496,4.93143606185913,0.174792468547821,156.677185058594,0.119434997439384,0.0,-75.0106353759766,0.0,0.0,0.0,0.0,-10.1572141647339,0.0,5.0,0.0,36.533,1.83062148094177,0.0,0.0
-InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,0.0,14.0,0.0,57.0368995666504,0.0,,0.0,0.0,,0.0,0.0,17.8112,0.0,8.39273356401384,1.0,4.98866213151927,29.4133129119873,0.0,29.0,,8.43766212463379,0.482744693756104,0.0,8.80964183807373,0.0,0.0,,0.0,0.0,0.0,0.2,,,0.0,,0.214076176285744,,0.0,0.0,17.8111991882324,0.485744595527649,1.2879,,0.0,8.39273357391357,0.586881160736084,,0.0,1.0,0.0,4.9886622428894,,3.0,0.0,7.0,0.0,14.0,,,0.0,0.0,0.360451966524124,0.0,5.0,0.0,,23.0,8.72112941741943,12.2903861999512,16.0171546936035,118.0,0.0,7.1808762550354,42.7606887817383,0.0,,,5.17853832244873,1175.09997558594,-0.37812203168869,,0.0,,3.53724527359009,,3.35176467895508,2.40542578697205,,0.0,5.52356195449829,11.9989995956421,16.2338409423828,1.44998145103455,,,0.0,11.1141939163208,,1.0,0.729140222072601,0.0,,10.0750560760498,39.0,0.441610813140869,25.0,8.00765419006348,1.78999996185303,0.0,,0.0,0.0,,1.51474142074585,6.3950834274292,7.0,,0.0,0.0,0.0,4.59691095352173,0.0,6.0,0.0,0.284517794847488,3.01796126365662,0.0,0.5,1.02598559856415,0.0,0.0,2.00903558731079,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,1.0,1.0,0.0,1396.0,0.408528983592987,0.0,1.02499997615814,0.0,1.0,0.0,2.0,0.071288488805294,0.0,0.0,6.0,0.138733416795731,0.0,0.0,25.0,0.113020822405815,0.0,5.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.19412836432457,,29.0867671966553,,29.9548606872559,0.0,0.0,5.0,,41.6938323974609,114.53,3.15342998504639,0.0,0.0,25.0,35.807933807373,4.24204921722412,0.0,0.0,30.2314853668213,1122.14208984375,5.0,0.0,0.0,4.77639818191528,0.0,0.0,1290.88732910156,0.541957318782806,,1.0,1724.99304199219,0.0,,,1.0,0.0,0.0,1.0,1437.21264648438,0.0205692183226347,,0.0,1259.67846679688,0.0,0.0,0.0,0.909408450126648,0.0,2.0,-0.510808706283569,0.0,0.0,0.0,-0.192745238542557,,0.0,0.0,0.475537300109863,0.0,0.550321221351624,2.0,4.0,,-0.177909776568413,1.44948661327362,0.0,0.0,1.55034387111664,5.0,2.0,0.0,0.0,1.0,-0.440600007772446,0.0,0.0,0.0,531.0,1.0,118.0,13.0,0.0,308.164993286133,3.0,0.923427939414978,,1.1531366109848,,1.04165661334991,0.0,,0.0,0.0,0.0,6.0,,0.0,2.0,0.0,75.8811,,0.0,0.0
-InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0,10.0,0.0,58.0390014648438,0.0,1.02784049510956,4.0,0.0,0.191863656044006,0.0,,13.0666666666667,0.0,7.30246913580247,1.0,5.04,18.1076908111572,,17.0,0.28284153342247,7.29830408096313,0.0,0.0,6.55071020126343,0.0,0.0,0.305885583162308,0.0,0.0,0.0,0.4,-0.298603177070618,10.522424697876,0.0,0.506837069988251,0.0,-0.056558471173048,0.0,0.0,13.0666666030884,0.102062076330185,1.6577,75.5928039550781,0.0,7.30246925354004,0.0589255653321743,-73.7931213378906,0.0,2.0,0.0,5.03999996185303,-13.977165222168,1.0,0.0,1.0,0.0,8.0,0.399638086557388,65.9307022094727,0.0,0.0,0.173576682806015,0.0,6.0,0.0,171.534896850586,15.0,8.73015022277832,8.58885860443115,16.0168743133545,66.0,0.0,4.71410799026489,31.1723098754883,0.0,0.132625475525856,167.451065063477,3.23133563995361,574.049987792969,-0.293706744909286,345.057739257812,,7.88186264038086,2.00845623016357,336.842742919922,3.15974450111389,1.18130207061768,15.8550691604614,0.0,4.90689039230347,11.9989995956421,11.0960121154785,0.678420424461365,0.77712881565094,0.57372111082077,0.0,7.23638200759888,1.48019623756409,0.0,0.331809222698212,0.0,431.188720703125,5.81969785690308,28.0,0.181962057948112,15.0,4.50788068771362,2.00999999046326,0.0,7.47571325302124,0.0,0.0,0.168137207627296,0.6910440325737,2.93131685256958,5.0,0.867374539375305,0.0,0.0,0.0,2.04615592956543,0.0,5.0,0.125,0.117851130664349,1.13496792316437,1.38399720191956,0.5,0.755928933620453,0.0,0.0,0.731604814529419,0.365148365497589,,0.0,0.0,0.0,0.0,62.6300010681152,0.0,0.0,0.0,0.0,434.0,0.0,0.0,-0.542999982833862,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0248451996594667,0.0,0.0,15.0,0.0124225998297334,0.0,6.0,0.69411438703537,0.0,0.0,0.0,0.0,0.0,0.0,0.677589178085327,0.987837195396423,0.0318938866257668,17.6289024353027,0.571070373058319,16.9102878570557,0.0,0.0,6.0,0.09768096357584,20.0485763549805,62.63,1.513019323349,0.0,0.0,15.0,19.3252010345459,1.67341959476471,,0.0,15.0482978820801,686.734924316406,6.0,0.0,0.0,1.74270904064178,0.0,1.0,736.872253417969,0.296923458576202,192.996078491211,0.0,871.972351074219,0.0,0.300791144371033,485.2841796875,1.0,0.0,0.0,1.0,786.38525390625,0.0240562614053488,43.9713821411133,0.0,596.675659179688,,0.0,0.0,0.266263484954834,0.0,1.0,-0.103478603065014,0.0,0.0,0.0,0.0247149765491486,50.8865242004395,3.0,0.0,-0.0802186280488968,,0.142857149243355,1.0,2.0,24.8514175415039,0.0280497316271067,0.0,0.0,0.0,1.0,6.0,9.0,0.0,1.0,0.0,-0.993900001049042,0.0,0.0,0.0,231.0,0.0,66.0,9.0,1.0,194.128995895386,2.0,0.470425963401794,11.7785110473633,0.456942588090897,152.061660766602,0.395342200994492,,-148.441436767578,0.0,0.0,0.0,3.0,-28.1163139343262,0.0,4.0,0.0,56.2265,2.01887083053589,0.0,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.0,7.0,0.0,62.7835998535156,0.0,0.902109920978546,3.0,0.0,0.188690677285194,0.0,0.0,12.0,0.0,6.50887573964497,0.0,5.32544378698225,21.1248989105225,0.0,13.0,0.297309875488281,0.944940805435181,0.0,0.0,2.48111128807068,0.0,0.0,0.430482149124146,0.0,0.0,0.0,0.545454545454545,-0.306261360645294,11.0603075027466,0.0,0.538143992424011,0.0,-0.0374332405626774,1.0,0.0,12.0,0.0,3.0988,96.3971557617188,0.0,6.50887584686279,0.0,-68.5805969238281,0.0,1.0,0.0,5.32544374465942,-8.38236331939697,0.0,0.0,5.0,0.0,3.0,0.438073962926865,1.76714587211609,0.0,0.0,0.104249462485313,0.0,6.0,0.0,127.531181335449,12.0,13.0387535095215,9.85902404785156,34.9693794250488,48.0,0.0,5.6350998878479,32.4951019287109,0.0,0.00373437441885471,90.7305297851562,4.38782167434692,493.040008544922,-0.263689130544662,269.501922607422,0.0,4.68413829803467,3.27570009231567,191.733901977539,6.17049980163574,2.03264260292053,9.89863204956055,0.0,4.58496236801147,11.9985437393188,9.56047821044922,1.07721483707428,0.840847015380859,0.577628672122955,0.0,5.61259078979492,1.55384659767151,0.0,0.389019966125488,0.0,471.443511962891,4.52505731582642,26.0,0.252089321613312,11.0,3.05285143852234,1.89999997615814,0.0,8.07122135162354,0.0,0.0,0.136465519666672,0.810617208480835,1.92534029483795,3.0,0.996265649795532,0.0,0.0,0.0,0.897568464279175,0.516459047794342,3.0,0.0,0.117851130664349,0.40824830532074,3.06562209129333,0.428571432828903,0.0,0.0,0.0,0.272165536880493,1.81712055206299,0.0,0.0,0.0,0.0,0.0,60.6300010681152,0.0,0.0,0.0,0.0,224.0,0.0,0.0,2.74499988555908,0.0,0.75,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.569517850875854,0.0,0.0,1.0,0.0,0.0,0.0,0.405176639556885,10.0267219543457,0.0209180228412151,32.3282470703125,0.459207236766815,18.4596481323242,0.0,0.0,6.0,0.0815628245472908,29.260311126709,60.63,1.40652620792389,0.0,0.0,11.0,30.0654010772705,1.65096294879913,0.0,0.0,21.4668483734131,1025.51806640625,0.0,0.0,0.0,1.36094164848328,0.0,0.0,1062.30139160156,0.730686962604523,65.7931671142578,0.0,1200.66345214844,0.0,0.370579421520233,336.660064697266,1.0,0.0,0.0,2.0,1105.21606445312,0.167705103754997,27.6124401092529,1.0,844.357788085938,0.0,0.0,0.0,0.125866040587425,0.0,1.0,-0.0807284787297249,0.0,0.0,0.0,0.0329166315495968,52.2641181945801,1.0,0.0,-0.0232883598655462,0.0,0.0,0.0,0.0,26.0082626342773,-0.0205881763249636,0.0,0.0,0.0,0.333333343267441,0.0,12.0,0.0,0.0,0.0,3.16650009155273,0.0,0.0,0.0,120.0,0.0,48.0,6.0,2.0,209.681999206543,0.0,1.55616307258606,0.654867887496948,1.85827910900116,203.708755493164,1.70772552490234,0.0,-144.926147460938,0.0,0.0,0.0,3.0,-17.7138080596924,0.0,0.0,1.0,62.97,2.08697700500488,0.0,0.0
-InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.0,14.0,2.0,106.569602966309,0.0,2.25363993644714,5.0,0.0,0.211432754993439,0.0,0.0,25.2622222222222,0.0,10.08,0.0,5.25777777777778,45.7198295593262,0.0,50.0,0.243646562099457,4.49389934539795,0.0,0.0,11.9873542785645,0.0,0.0,0.218657091259956,0.0,1.8595358133316,0.0,0.333333333333333,-0.640975296497345,17.2862491607666,0.0,0.446751713752747,0.19245009124279,-0.0521682426333427,0.0,0.0,25.2622222900391,0.383276641368866,1.1109,86.043571472168,0.0,10.0799999237061,0.594116032123566,-252.229644775391,0.0,2.0,0.0,5.25777769088745,-20.5286808013916,2.0,0.0,8.0,2.0,5.0,0.474941611289978,121.240844726562,0.0,0.0,0.299705773591995,0.0,10.0,0.0,307.465606689453,29.0,10.7377500534058,18.0980606079102,16.0016689300537,150.0,0.0,9.88547706604004,65.6781692504883,0.0,0.193273141980171,901.310119628906,8.20239734649658,3157.080078125,-0.41000309586525,490.138824462891,0.0,14.056921005249,5.98341417312622,1436.80163574219,4.9506516456604,3.81712508201599,22.4084987640381,0.0,5.85798120498657,11.9961462020874,21.9827632904053,2.01912689208984,0.842972218990326,0.537843346595764,0.0,13.4667816162109,1.45953667163849,3.0,1.18251872062683,0.0,506.062255859375,12.9311943054199,62.0,0.788366436958313,30.0,10.9856805801392,2.89000010490417,0.0,11.3777294158936,0.0,0.0,0.102167271077633,3.27943897247314,7.80118894577026,7.0,0.80672687292099,0.0,0.0,0.333333343267441,4.67315101623535,2.13618779182434,7.0,0.0,2.00703620910645,3.21163606643677,5.05275774002075,0.5,0.0,0.739859580993652,0.0,2.50132727622986,7.52207231521606,0.0,3.3682267665863,0.0,3.0,0.0,105.529998779297,0.0,0.0,3.0,2.0,2337.0,0.531329274177551,0.0,0.513999998569489,0.0,1.0,0.0,3.0,0.127240225672722,0.0,0.0,8.0,0.225366085767746,1.0,0.0,30.0,0.301487296819687,0.0,0.0,0.781342923641205,0.0,0.0,0.0,1.0,0.0,0.0,2.29044246673584,0.19412836432457,0.0357219651341438,34.7812728881836,0.115668825805187,33.8194770812988,0.0,0.0,10.0,0.13037183880806,52.1950569152832,106.73,8.18569850921631,0.0,0.0,30.0,60.7914581298828,12.3069381713867,0.0,0.0,57.5659294128418,1837.95202636719,0.0,0.0,0.0,14.1611413955688,0.0,0.0,2154.55126953125,1.71761679649353,352.974548339844,0.0,3113.5244140625,0.144078254699707,0.131751582026482,1838.88745117188,1.0,0.0,2.0,4.0,3082.201171875,0.592445373535156,55.1338005065918,0.0,2692.6142578125,0.0,0.165840044617653,0.0,1.01156651973724,0.0,1.0,-0.495826661586761,0.0,0.0,0.0,-0.0725586116313934,186.464447021484,2.0,0.0,-0.0712261125445366,0.0,1.04591155052185,0.0,4.0,75.4623184204102,0.242607608437538,2.60954189300537,0.0,0.0,5.91002893447876,0.0,14.0,3.28460121154785,2.0,2.0,0.440600007772446,2.0,0.0,0.0,634.0,0.0,150.0,13.0,6.0,378.230990409851,2.0,3.41617727279663,2.8065972328186,4.41437005996704,137.164260864258,4.11309099197388,0.0,-402.085784912109,0.0,0.0,0.0,4.0,-32.7252998352051,0.0,0.0,0.0,104.7925,3.65487933158875,0.0,0.0
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.0,11.0,2.0,25.4272003173828,0.0,,0.0,0.0,,0.0,0.0,13.4320987654321,0.0,6.25,1.0,3.48444444444444,13.9912424087524,0.0,20.0,,1.55034387111664,0.0,0.0,6.06319618225098,0.0,0.0,0.210162177681923,0.0,0.0,0.0,0.222222222222222,-0.234267950057983,,0.0,,0.235702261328697,-0.0400731973350048,0.0,0.0,13.4320983886719,0.287457466125488,2.7477,35.1124649047852,0.0,6.25,0.474854648113251,-39.1398963928223,0.0,0.0,0.0,3.48444437980652,-6.69515705108643,2.0,0.0,2.0,0.0,17.0,,50.9634704589844,0.0,0.0,0.277929544448853,0.0,4.0,1.0,131.960723876953,17.0,10.134165763855,9.04774475097656,31.9720726013184,84.0,0.0,5.20305967330933,28.5887584686279,0.0,0.124682538211346,147.096725463867,3.64736795425415,304.089996337891,-0.349673211574554,322.842956542969,0.0,5.99699735641479,2.49326467514038,359.873291015625,3.41172909736633,1.73439431190491,14.6717014312744,0.0,5.08746290206909,11.9989995956421,12.2507123947144,0.934232831001282,,,0.0,8.20270824432373,,0.0,0.554020643234253,0.0,357.782409667969,7.15861511230469,23.0,0.299924612045288,18.0,5.67093706130981,1.35000002384186,0.0,,0.0,0.0,0.258689552545547,1.03745746612549,4.38314771652222,6.0,0.875317454338074,0.0,0.0,0.0,3.01582217216492,0.0,6.0,1.65096366405487,0.25,2.28707909584045,0.0,0.454545468091965,0.458566069602966,0.0,0.0,1.37520980834961,0.0,0.0,0.0,0.0,2.0,0.0,144.710006713867,0.0,1.0,2.0,1.0,578.0,0.0,0.0,2.51999998092651,0.0,0.833333313465118,0.0,0.0,0.113077633082867,0.0,0.0,4.0,0.111281804740429,0.0,0.0,18.0,0.113859154284,0.0,10.0,0.789837837219238,0.0,0.0,0.0,0.0,0.0,0.0,0.880432844161987,0.0327610000967979,0.0358944348990917,27.6655807495117,1.36675357818604,24.6336917877197,0.0,0.0,4.0,,34.6294898986816,144.71,2.32489705085754,0.0,0.0,18.0,28.6263103485107,3.03617382049561,0.0,0.0,28.0518188476562,940.749633789062,10.0,0.0,0.0,3.48097133636475,0.0,1.0,1084.03588867188,0.35037836432457,236.940032958984,1.0,1453.76782226562,0.0,0.339600324630737,455.629364013672,1.0,0.0,1.0,0.0,1123.6640625,0.0239986199885607,31.051456451416,0.0,1042.0419921875,0.0,0.0,0.0,0.490651518106461,0.0,0.0,-0.26998382806778,1.0,0.0,0.0,-0.0687616541981697,,0.0,0.0,0.266496360301971,0.0,0.481411129236221,4.0,4.0,,-0.261955767869949,0.721124768257141,0.0,0.0,2.52506470680237,10.0,4.0,0.0,0.0,1.0,-0.180999994277954,0.0,0.0,0.0,292.0,1.0,84.0,10.0,0.0,248.178997039795,2.0,0.644113481044769,3.81054401397705,0.842595636844635,85.9029235839844,0.737662374973297,0.0,-95.7560577392578,0.0,0.0,0.0,0.0,-16.3797550201416,0.0,3.0,0.0,63.3815,,0.0,0.0
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,6.0,0.0,44.0197982788086,0.0,1.40049314498901,0.0,0.0,0.27750551700592,0.0,0.0,10.0833333333333,0.0,4.296875,0.0,2.25,31.4708976745605,0.0,17.0,0.17030631005764,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.161058694124222,0.0,0.0,0.0,0.25,-0.226870179176331,8.64042854309082,0.0,0.406585335731506,0.0,-0.0475042127072811,0.0,0.0,10.0833330154419,0.102062076330185,0.6574,25.3434257507324,0.0,4.296875,0.0510310381650925,-35.6992073059082,0.0,0.0,0.0,2.25,-7.47503614425659,1.0,0.0,4.0,0.0,5.0,0.465908318758011,64.5498657226562,0.0,0.0,0.390082091093063,0.0,3.0,0.0,132.011795043945,12.0,7.3252592086792,7.57979011535645,30.973762512207,56.0,0.0,4.14844751358032,27.833101272583,0.0,0.162725180387497,185.954193115234,2.95885109901428,544.059997558594,-0.378437757492065,332.791442871094,0.0,7.03292036056519,2.30001139640808,468.776031494141,3.62099266052246,1.42065024375916,17.7294445037842,0.0,4.58496236801147,11.8999996185303,9.02709770202637,0.755653738975525,0.682747960090637,0.636911451816559,0.0,5.72649192810059,1.5094051361084,0.0,0.267437011003494,0.0,332.13037109375,4.69607067108154,26.0,0.145783588290215,12.0,4.20612525939941,1.46000003814697,0.0,4.8421688079834,0.0,0.0,0.276905447244644,0.946923434734344,2.62686228752136,5.0,0.837274849414825,0.0,0.0,0.144337564706802,1.65775752067566,0.25,5.0,0.0,0.27629292011261,0.739198923110962,1.78885436058044,0.5,0.0,0.0721687823534012,0.0,0.450523793697357,0.0,0.0,0.0,0.0,0.0,0.0,57.810001373291,0.0,0.0,0.0,0.0,190.0,0.814325273036957,0.0,-1.04700005054474,0.0,1.0,0.0,3.0,0.0,0.0,0.0,5.0,0.0456435456871986,0.0,0.0,12.0,0.0306339431554079,0.0,0.0,0.838941335678101,0.0,0.0,0.0,0.0,0.0,0.0,1.1817479133606,0.297570258378983,0.044694546610117,21.1082782745361,0.183051079511642,22.97389793396,0.0,0.0,3.0,0.162086069583893,27.2957172393799,57.81,2.53098368644714,0.0,0.0,12.0,24.3644351959229,3.33875107765198,0.0,0.0,16.4278030395508,389.048645019531,0.0,0.0,0.0,2.81245803833008,0.0,0.0,427.469512939453,0.345816493034363,268.902648925781,0.0,549.478698730469,0.0204226281493902,0.268623769283295,558.77099609375,1.0,0.0,0.0,0.0,516.661315917969,0.0750375315546989,36.573429107666,0.0,330.342681884766,0.0,0.0102113140746951,0.0,0.66655707359314,0.0,1.0,-0.601608991622925,0.0,0.0,0.0,0.486336141824722,46.6505699157715,0.0,0.0,-0.214201137423515,0.0,0.0,0.0,0.0,21.749870300293,-0.268513828516006,1.10520946979523,0.0,1.0,0.0,0.0,6.0,0.0,0.0,0.0,-0.545499980449677,0.0,0.0,0.0,110.0,0.0,56.0,5.0,2.0,181.042997360229,1.0,0.899712860584259,5.85997676849365,1.14263474941254,63.888801574707,0.889906346797943,0.0,-89.9949188232422,0.0,0.0,0.0,4.0,-18.8439826965332,0.0,0.0,0.0,41.7967,2.39776659011841,0.0,0.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,,6.0,1.0,29.2544002532959,0.0,0.806261599063873,3.0,0.0,0.238796308636665,,,8.0,0.0,5.14285714285714,1.0,5.0,12.55006980896,,6.0,0.205361276865005,2.38110160827637,0.0,,0.0,0.0,0.0,0.257719427347183,0.0,0.0,0.0,0.571428571428571,-0.182084694504738,5.23358535766602,,0.600177645683289,0.0,-0.0618128776550293,0.0,,8.0,0.0,-0.018,29.3076210021973,0.0,5.14285707473755,0.0,-20.7065048217773,0.0,0.0,0.0,5.0,-7.02930402755737,0.0,0.0,2.0,0.0,3.0,0.45146256685257,74.2236785888672,0.0,0.0,0.173539713025093,0.0,4.0,0.0,84.4114685058594,8.0,6.7711386680603,4.87120962142944,16.0168704986572,28.0,,2.46224331855774,17.5119304656982,0.0,0.220102906227112,59.6386375427246,1.54006576538086,233.039993286133,-0.395675808191299,250.31379699707,,5.58223295211792,0.779219269752502,176.852432250977,3.08091640472412,0.340360075235367,16.5535545349121,0.0,4.0,11.9989995956421,6.40577745437622,0.131200969219208,0.49634775519371,0.549462497234344,,3.80806040763855,1.6011027097702,0.0,0.0129099441692233,,262.998931884766,2.65564846992493,18.0,0.0,7.0,1.74740028381348,1.46000003814697,0.0,3.17756295204163,0.0,,0.296840280294418,0.288675129413605,0.75670999288559,4.0,0.779897093772888,0.0,0.0,0.0,0.492799282073975,0.0,4.0,0.0,0.0,0.144337564706802,1.04004192352295,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,76.0,0.0,0.0,-0.625999987125397,,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,,7.0,0.0,0.0,0.0,0.742280542850494,0.0,0.0,0.0,0.0,0.0,,0.524438202381134,0.542579531669617,0.0490879155695438,10.2689142227173,11.4654836654663,8.57791614532471,0.0,0.0,4.0,0.154055312275887,8.38411331176758,52.9,0.492799282073975,0.0,0.0,7.0,7.32864665985107,0.348461717367172,,,5.0517430305481,237.010757446289,0.0,,0.0,0.288675129413605,,0.0,226.8486328125,0.141421362757683,163.404968261719,0.0,218.666793823242,0.0,0.560007393360138,238.255508422852,1.0,0.0,1.0,0.0,164.978500366211,0.0,37.3982543945312,0.0,101.099388122559,,0.0,0.0,0.147763907909393,0.0,1.0,-0.063737653195858,0.0,0.0,0.0,0.0357097610831261,15.9761819839478,0.0,0.0,-0.0688305199146271,,0.16666667163372,0.0,1.0,7.54077529907227,0.0510735474526882,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,-0.736599981784821,0.0,0.0,0.0,63.0,0.0,28.0,5.0,1.0,108.055997848511,1.0,0.157735019922256,19.9354686737061,0.111535504460335,86.908821105957,0.0604902915656567,,-61.403076171875,0.0,0.0,0.0,3.0,-20.8446998596191,,0.0,0.0,30.1278,1.24976098537445,0.0,0.0
-InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.0,10.0,2.0,86.4630966186523,0.0,1.14332175254822,0.0,0.0,0.152098134160042,0.0,0.0,14.9173553719008,0.0,6.40582726326743,0.0,3.12244897959184,25.3321056365967,0.0,31.0,0.329109877347946,4.0464882850647,0.0,0.0,12.4941129684448,0.0,0.0,0.253967136144638,0.0,0.0,0.0,0.136363636363636,-0.389939695596695,15.0922918319702,0.0,0.366072982549667,0.0962250456213951,-0.048369999974966,0.0,0.0,14.9173555374146,0.343013048171997,3.2366,75.4042434692383,0.0,6.40582704544067,0.538794755935669,-115.775253295898,0.0,2.0,0.0,3.12244892120361,-14.3613195419312,2.0,0.0,1.0,0.0,9.0,0.342800110578537,95.0165634155273,0.0,0.0,0.157524526119232,0.0,3.0,2.0,221.501266479492,20.0,11.1036939620972,11.6722717285156,31.97483253479,106.0,0.0,7.0481743812561,42.4458961486816,0.0,0.174377396702766,340.091796875,5.27617645263672,989.059997558594,-0.361334502696991,406.506134033203,0.0,13.3758220672607,3.78441429138184,624.147155761719,5.33178615570068,2.54605293273926,24.5477294921875,0.0,5.32192802429199,11.9989995956421,14.1125192642212,1.74097204208374,0.847865998744965,0.485963463783264,0.0,9.68587207794189,1.19483649730682,1.0,1.09463274478912,0.0,449.873809814453,8.68543243408203,35.0,0.647281646728516,22.0,7.43196821212769,2.33999991416931,0.0,11.6534605026245,0.0,0.0,0.0847240909934044,1.30274939537048,6.147864818573,4.0,0.825622618198395,0.0,0.0,0.0,4.9868631362915,0.16666667163372,4.0,1.04004192352295,0.386082768440247,3.53530144691467,2.20206022262573,0.5,0.0,0.0,0.0,2.58990573883057,2.72542452812195,0.0,0.0,0.0,1.0,0.0,84.1800003051758,0.0,0.0,1.0,0.0,806.0,0.0,0.0,-0.702000021934509,0.0,1.0,0.0,1.0,0.0360843911767006,0.0,0.0,4.0,0.105281695723534,0.0,0.0,22.0,0.139730125665665,0.0,16.0,0.74603283405304,0.0,0.0,0.0,0.0,0.0,0.0,1.14545464515686,3.73803567886353,0.0450507700443268,28.7566547393799,1.25576114654541,29.5572662353516,0.0,0.0,3.0,0.0757553428411484,37.3574066162109,87.08,3.28299021720886,0.0,0.0,22.0,37.6894989013672,4.85782194137573,0.0,0.0,34.6864929199219,1502.44970703125,12.0,0.0,0.0,6.48925924301147,0.0,1.0,1761.67553710938,0.680281639099121,268.121856689453,0.0,2485.67578125,0.0,0.227035135030746,836.62158203125,1.0,0.0,0.0,0.0,2390.62109375,0.120307885110378,50.9040756225586,0.0,2013.11511230469,0.0,0.0,0.0,0.419694006443024,0.0,0.0,-0.197877764701843,0.0,0.0,0.0,-0.020996980369091,88.3756561279297,8.0,0.0,-0.0616745948791504,0.0,0.0,5.0,0.0,42.6987915039062,0.134021654725075,0.200000002980232,0.0,0.0,5.97347211837769,12.0,2.0,0.0,1.0,0.0,-1.93340003490448,0.0,0.0,0.0,336.0,0.0,106.0,9.0,2.0,274.239995956421,1.0,1.39629995822906,0.310353755950928,1.65788507461548,138.384246826172,1.82573390007019,0.0,-212.474395751953,0.0,0.0,1.0,0.0,-26.3563461303711,0.0,6.0,0.0,78.3442,2.29550957679749,0.0,0.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0,7.0,1.0,51.972900390625,0.0,0.869918465614319,3.0,0.0,0.186269327998161,0.0,,9.55102040816327,0.0,4.02216066481994,0.0,1.92,14.7640695571899,,17.0,0.290669023990631,3.41278743743896,0.0,0.0,9.72190475463867,0.0,0.0,0.345609664916992,0.0,0.0,0.0,0.142857142857143,-0.446281254291534,9.37021827697754,0.0,0.494576841592789,0.117851130664349,-0.0740667805075645,0.0,0.0,9.55102062225342,0.234708055853844,1.6347,59.7256622314453,0.0,4.02216053009033,0.301472395658493,-77.1229629516602,0.0,1.0,0.0,1.91999995708466,-12.7996635437012,1.0,0.0,0.0,0.0,8.0,0.406052380800247,100.60750579834,0.0,0.0,0.207053765654564,0.0,2.0,0.0,113.086807250977,13.0,9.04888343811035,7.06467485427856,15.996922492981,66.0,0.0,4.01208829879761,26.6739292144775,0.0,0.242015317082405,146.02751159668,2.79323816299438,420.029998779297,-0.38378033041954,272.034759521484,,10.1106071472168,1.96140730381012,351.27490234375,5.37238645553589,1.23318195343018,24.3214626312256,0.0,4.70043992996216,11.8500003814697,9.25914859771729,0.724303960800171,0.819725036621094,0.560462713241577,0.0,6.30886173248291,1.46109187602997,1.0,0.392604529857635,0.0,315.099670410156,5.40972709655762,23.0,0.21534937620163,14.0,4.77893209457397,2.23000001907349,0.0,6.75491571426392,0.0,0.0,0.163438007235527,0.735702276229858,3.5890052318573,3.0,0.757984697818756,0.0,0.0,0.0,2.52724933624268,0.0,3.0,0.0,0.201184466481209,1.75920295715332,1.41036784648895,0.428571432828903,0.0,0.0,0.0,1.22914946079254,1.09204828739166,,0.0,0.0,1.0,0.0,38.689998626709,0.0,0.0,1.0,1.0,241.0,0.5,0.0,0.847000002861023,0.0,0.75,0.0,2.0,0.0294627826660872,0.0,0.0,1.0,0.0580769516527653,0.0,0.0,14.0,0.061677772551775,0.0,6.0,0.654390335083008,0.0,0.0,0.0,0.0,0.0,0.0,0.845005631446838,0.0433888882398605,0.0585062392055988,15.3234071731567,3.50350046157837,15.6604595184326,0.0,0.0,2.0,0.0928386524319649,21.7670211791992,38.69,1.98881256580353,0.0,0.0,14.0,19.3246440887451,2.75419497489929,,0.0,13.6604595184326,673.000671386719,6.0,0.0,0.0,3.0659646987915,0.0,0.0,770.127380371094,0.288611769676208,128.362335205078,0.0,1032.09631347656,0.0,0.297167658805847,536.797241210938,1.0,0.0,1.0,0.0,884.0751953125,0.0387340895831585,55.1115570068359,1.0,593.815002441406,,0.0,0.0,0.38530245423317,0.0,0.0,-0.269063860177994,0.0,0.0,0.0,0.0828628167510033,38.8109817504883,6.0,0.0,0.0217187218368053,,0.0,3.0,1.0,19.1844921112061,-0.0648484751582146,0.365148365497589,0.0,0.0,2.94168281555176,6.0,4.0,0.0,1.0,1.0,0.208299994468689,0.0,0.0,0.0,151.0,0.0,66.0,6.0,0.0,168.106995582581,0.0,0.603998422622681,8.20064449310303,0.697288453578949,143.672424316406,0.635595858097076,,-185.522323608398,0.0,0.0,0.0,1.0,-30.7900924682617,0.0,3.0,0.0,47.7218,1.74538421630859,0.0,0.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,10.0,2.0,75.4600982666016,0.0,0.769272267818451,0.0,0.0,0.123573496937752,0.0,0.0,11.484375,0.0,5.36507936507936,0.0,3.5,14.078483581543,0.0,18.0,0.367036581039429,8.69190216064453,0.0,0.0,12.3619976043701,0.0,0.0,0.386057108640671,0.0,0.0,0.0,0.125,-0.406835645437241,14.3224172592163,0.0,0.499420046806335,0.0,-0.0583511069417,0.0,0.0,11.484375,0.16666667163372,3.0022,100.73112487793,0.0,5.36507940292358,0.284517794847488,-106.152717590332,0.0,0.0,0.0,3.5,-15.225136756897,0.0,0.0,0.0,0.0,7.0,0.326077342033386,75.6043930053711,0.0,0.0,0.105317510664463,0.0,2.0,0.0,160.19172668457,15.0,10.9992933273315,8.99824714660645,31.9720726013184,74.0,0.0,5.44482946395874,34.2215156555176,0.0,0.148009970784187,168.813629150391,4.38706636428833,574.030029296875,-0.30344232916832,313.605743408203,0.0,13.0570306777954,3.01163721084595,330.484771728516,5.69485330581665,2.02431726455688,25.5616207122803,0.0,4.90689039230347,11.8500003814697,10.6733617782593,1.59137761592865,0.919285476207733,0.595789313316345,0.0,7.23718357086182,1.42128670215607,0.0,0.807720065116882,0.0,435.201690673828,6.48749780654907,27.0,0.476289659738541,16.0,4.93752384185791,2.45000004768372,0.0,11.7832746505737,0.0,0.0,0.117761731147766,0.985598564147949,3.60103964805603,3.0,0.851990044116974,0.0,0.0,0.0,3.21497464179993,0.0,3.0,0.0,0.0,1.65425360202789,0.0,0.5,0.0,0.0,0.0,1.06531405448914,0.0,0.0,0.0,0.0,2.0,0.0,77.3399963378906,0.0,0.0,0.0,0.0,404.0,0.0,0.0,0.731000006198883,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0555555559694767,0.0,0.0,16.0,0.100116394460201,2.0,12.0,0.613942861557007,0.0,0.0,1.0,0.0,0.0,0.0,0.646986782550812,0.0121881598606706,0.0500417314469814,21.847728729248,3.48827004432678,19.6719417572021,0.0,0.0,2.0,0.0537110604345798,28.3438816070557,77.34,1.62954914569855,0.0,0.0,16.0,25.3438816070557,1.96420383453369,0.0,0.0,15.6719408035278,1104.96435546875,12.0,0.0,0.0,2.76322031021118,0.0,0.0,1239.86193847656,0.600698351860046,116.405433654785,0.0,1581.14050292969,0.0,0.286995559930801,538.298889160156,1.0,0.0,0.0,0.0,1375.40869140625,0.0,55.3677215576172,0.0,951.536987304688,0.0,0.0,0.100000001490116,0.0403576269745827,0.0,0.0,-0.0137823885306716,0.0,0.0,0.0,-0.00323288724757731,61.6464347839355,12.0,0.0,-0.00263429433107376,0.0,0.0,4.0,0.0,31.2809371948242,-0.016160037368536,0.0,0.0,0.0,1.53261888027191,12.0,0.0,0.0,0.0,0.0,0.110399998724461,0.0,0.0,0.0,240.0,0.0,74.0,9.0,0.0,204.212997436523,0.0,0.897750914096832,10.777214050293,1.01845073699951,197.200317382812,1.23275125026703,0.0,-207.814117431641,0.0,0.0,0.0,0.0,-29.8060989379883,0.0,8.0,0.0,65.8318,1.7698712348938,0.0,0.0
-InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.0,12.0,1.0,96.1939010620117,0.0,1.49990940093994,3.0,0.0,0.130220592021942,0.0,0.0,17.8112,0.0,7.48611111111111,0.0,4.15879017013232,26.9245548248291,0.0,37.0,0.34260293841362,16.3161487579346,0.0,0.0,20.8120422363281,0.0,0.0,0.289323061704636,0.0,1.79058766365051,0.0,0.16,-0.470431745052338,18.8331108093262,0.0,0.385550409555435,0.0,-0.0404937192797661,0.0,0.0,17.8111991882324,0.234708055853844,3.0621,113.277137756348,0.0,7.48611116409302,0.349584937095642,-184.185684204102,1.0,1.0,0.0,4.15879011154175,-15.8542947769165,0.0,0.0,2.0,1.0,7.0,0.495975136756897,95.3363265991211,0.0,0.0,0.361901521682739,0.0,4.0,0.0,278.247619628906,23.0,11.1137247085571,13.5811824798584,16.0061473846436,122.0,0.0,8.07384872436523,52.275447845459,0.0,0.152362748980522,452.423400878906,6.63018846511841,1703.03002929688,-0.333473980426788,444.684356689453,0.0,14.8811807632446,4.53993988037109,723.045227050781,4.24600172042847,3.20663666725159,23.7825145721436,0.0,5.52356195449829,11.9884157180786,16.4493827819824,2.37744426727295,0.87985748052597,0.591329634189606,0.0,10.9711637496948,1.47285521030426,1.0,1.32212722301483,0.0,530.383056640625,10.4313611984253,45.0,0.8866206407547,25.0,8.50482082366943,3.32999992370605,0.0,14.8807430267334,0.0,0.0,0.179089859127998,2.14877486228943,6.37375259399414,2.0,0.847637236118317,0.0,0.0,0.20412415266037,5.43456125259399,0.5,3.0,0.0,0.888561725616455,3.42893862724304,3.04000782966614,0.5,0.0,0.20412415266037,0.0,2.62289619445801,2.34095144271851,0.0,2.0,0.0,0.0,0.0,46.5299987792969,0.0,0.0,1.0,0.0,1264.0,0.0,0.0,4.16200017929077,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.106586590409279,0.0,0.0,25.0,0.147498190402985,0.0,12.0,0.710676968097687,0.0,0.0,0.0,0.0,0.0,0.0,1.15554225444794,3.5062563419342,0.0380082726478577,25.3234062194824,0.337928086519241,26.3283672332764,0.0,0.0,4.0,0.0796421468257904,39.0991134643555,49.36,4.8323769569397,0.0,0.0,25.0,40.5414886474609,5.68255567550659,0.0,0.0,31.9962768554688,1568.2294921875,12.0,0.0,0.0,7.62213659286499,0.0,0.0,1840.39624023438,1.1556156873703,263.649322509766,0.0,2586.29077148438,0.102062076330185,0.2025196403265,1017.40350341797,1.0,0.0,1.0,1.0,2593.58520507812,0.180415511131287,49.1202201843262,0.0,2162.2861328125,0.0,0.0186339002102613,0.0,0.350529223680496,0.0,0.0,-0.145044833421707,0.0,0.0,0.0,-0.139843344688416,136.064056396484,9.0,0.0,0.148508116602898,0.0,0.5,4.0,3.0,62.4926414489746,-0.01019536703825,0.666666686534882,0.0,0.0,4.67604637145996,12.0,7.0,1.55034387111664,3.0,0.0,1.87249994277954,2.0,0.0,0.0,463.0,0.0,122.0,11.0,2.0,288.216992378235,1.0,1.84704899787903,0.795919060707092,2.30468845367432,181.035049438477,2.7332706451416,0.0,-294.358276367188,0.0,0.0,0.0,3.0,-25.3377075195312,0.0,8.0,0.0,88.0655,2.45245885848999,0.0,0.0
-InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.0,15.0,2.0,114.62629699707,0.0,1.81983470916748,4.0,0.0,0.293868482112885,0.0,0.0,23.7283950617284,0.0,8.29369797859691,0.0,3.22222222222222,45.1034507751465,0.0,71.0,0.205667793750763,10.9696893692017,0.0,0.0,25.1329002380371,0.0,8.0,0.313517659902573,0.0,8.88564300537109,0.0,0.138888888888889,-0.831899523735046,18.4615249633789,0.0,0.431325316429138,0.142258897423744,-0.0617590509355068,0.0,0.0,23.7283954620361,0.605919063091278,3.1069,220.151031494141,0.0,8.29369831085205,1.60370373725891,-584.156982421875,0.0,0.0,0.0,3.22222232818604,-43.3669929504395,1.0,0.0,5.0,3.0,6.0,0.431078612804413,163.618530273438,0.0,0.0,0.193178728222847,0.0,5.0,0.0,482.045562744141,32.0,13.1398372650146,19.3804264068604,16.0008125305176,188.0,0.0,12.3069734573364,74.576545715332,0.0,0.195255443453789,1279.07775878906,11.0787210464478,4192.06005859375,-0.411722719669342,575.252746582031,0.0,21.4186172485352,9.64035224914551,1526.39733886719,4.6903076171875,8.25800037384033,25.5600738525391,0.0,6.0,11.9961252212524,22.8885402679443,6.47380352020264,0.767590165138245,0.511787056922913,0.0,15.2075281143188,1.37419092655182,6.0,4.84951257705688,0.0,674.353149414062,14.7850160598755,68.0,3.65960550308228,36.0,13.5930318832397,3.66000008583069,0.0,11.2164297103882,0.0,0.0,0.0793351083993912,3.29683494567871,12.3924255371094,6.0,0.80474454164505,0.0,0.0,0.278838753700256,10.5872917175293,0.360562384128571,6.0,0.0,1.59919655323029,8.17338466644287,6.27754020690918,0.466666668653488,0.0,0.428103029727936,0.0,6.52989435195923,5.5061936378479,0.0,2.41510200500488,0.0,2.0,0.0,,0.0,0.0,2.0,2.0,2570.0,0.5,0.0,2.48300004005432,0.0,0.875,0.0,2.0,0.0867033451795578,0.0,0.0,6.0,0.384256362915039,1.10520946979523,0.0,36.0,0.926156997680664,0.0,0.0,0.68648236989975,0.0,0.0,0.0,0.0,0.0,0.0,1.82153809070587,2.86320233345032,0.0305023100227118,36.6468124389648,1.58656978607178,38.6567344665527,0.0,0.0,5.0,0.0985744521021843,63.423755645752,93.06,9.07065677642822,0.0,0.0,36.0,78.5265960693359,17.7277679443359,0.0,0.0,81.5191421508789,2860.12353515625,0.0,0.0,2.0,28.1064052581787,0.0,0.0,3650.84497070312,2.25624179840088,312.533843994141,0.0,6008.17041015625,0.214858189225197,0.14790241420269,2223.50561523438,1.0,0.0,2.0,3.0,6892.85302734375,1.00078225135803,77.3124084472656,0.0,6327.033203125,0.0,0.24469967186451,0.0,0.768288135528564,0.0,0.0,-0.299510478973389,0.0,0.0,0.0,-0.148866072297096,220.339385986328,5.0,0.0,0.0683135539293289,0.0,0.858639419078827,0.0,9.0,91.1371765136719,0.0495181567966938,1.48225665092468,0.0,0.0,10.2642030715942,0.0,4.0,10.1948347091675,1.0,3.0,-1.69210004806519,4.0,0.0,0.0,762.0,0.0,188.0,14.0,3.0,408.279989242554,2.0,5.95402526855469,1.61323153972626,10.7455549240112,262.718933105469,15.4995212554932,0.0,-697.108276367188,0.0,0.0,0.0,8.0,-51.7523384094238,0.0,0.0,0.0,117.4836,5.42526006698608,0.0,0.0
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.0,9.0,3.0,52.198299407959,0.0,0.1422358751297,2.0,0.0,0.117705427110195,0.0,0.0,11.0769230769231,0.0,5.671875,0.0,4.1522491349481,15.694483757019,0.0,14.0,0.403666198253632,4.25141477584839,0.0,0.0,6.74402570724487,0.0,0.0,0.312194555997849,0.0,0.0,0.0,0.307692307692308,-0.423356235027313,13.2439994812012,0.0,0.464234530925751,0.0,-0.0587204545736313,0.0,0.0,11.0769233703613,0.0833333358168602,1.99,55.4844398498535,0.0,5.671875,0.117851130664349,-75.2405242919922,0.0,0.0,0.0,4.15224933624268,-10.4360294342041,0.0,0.0,2.0,0.0,11.0,0.195390418171883,107.157669067383,0.0,0.0,0.232839614152908,0.0,4.0,1.0,122.239471435547,13.0,8.54283714294434,7.37196969985962,15.9982614517212,58.0,0.0,3.99487996101379,27.6455154418945,0.0,0.254185259342194,165.764709472656,2.43099689483643,469.040008544922,-0.357225894927979,289.960296630859,0.0,10.0194358825684,1.42805981636047,393.205108642578,4.61833667755127,0.93787944316864,23.7667808532715,0.0,4.70043992996216,11.9962682723999,9.68179798126221,0.553022265434265,0.856859564781189,0.540949165821075,0.0,6.21954536437988,1.2005740404129,0.0,0.230938643217087,0.0,314.415466308594,5.30497550964355,25.0,0.132687419652939,13.0,3.46798777580261,2.00999999046326,0.0,11.542872428894,0.0,0.0,0.162802949547768,0.816496610641479,2.83077645301819,4.0,0.745814740657806,0.0,0.0,0.0,2.06282901763916,0.0,4.0,0.0,0.0,1.10268676280975,1.50854408740997,0.444444447755814,0.0,0.0,0.0,0.840018510818481,0.57235711812973,0.0,0.0,0.0,3.0,0.0,65.3399963378906,0.0,0.0,3.0,1.0,280.0,0.0,0.0,1.57599997520447,0.0,0.800000011920929,0.0,1.0,0.0,0.0,0.0,3.0,0.0277777779847383,0.0,0.0,13.0,0.0252291187644005,0.0,6.0,0.687805414199829,0.0,0.0,0.0,1.0,0.0,0.0,0.932709157466888,0.401829212903976,0.0563764087855816,15.2689142227173,3.85724353790283,14.4948320388794,1.0,0.0,4.0,0.0107396468520164,18.7955665588379,65.34,1.07524120807648,0.0,0.0,13.0,15.4948320388794,1.62162148952484,0.0,0.0,13.4948320388794,612.173522949219,6.0,0.0,0.0,1.81219387054443,0.0,0.0,660.262329101562,0.207276418805122,158.347457885742,0.0,806.160461425781,0.0,0.255200922489166,571.680725097656,1.0,0.0,1.0,1.0,704.952209472656,0.0,48.5217475891113,0.0,523.081359863281,0.0,0.0,0.0,0.281137883663177,0.5,0.0,-0.185910761356354,0.0,0.0,0.0,0.053479727357626,35.661018371582,6.0,0.0,-0.00546349631622434,0.0,0.0,2.0,0.0,19.8576164245605,-0.0180514510720968,0.142857149243355,0.0,0.0,0.965489387512207,6.0,4.0,0.0,0.0,0.0,0.633899986743927,0.0,0.0,0.0,171.0,0.0,58.0,8.0,1.0,168.110996246338,0.0,0.292522490024567,2.73270511627197,0.36137717962265,131.612838745117,0.321113467216492,0.0,-178.475616455078,0.0,0.0,0.0,1.0,-24.7549667358398,0.0,4.0,0.0,51.5892,1.55889058113098,0.0,0.0
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0,5.0,1.0,45.7070999145508,0.0,0.570842087268829,0.0,0.0,0.373073130846024,0.0,0.0,9.09090909090909,0.0,3.1640625,0.0,2.21453287197232,15.6548633575439,0.0,14.0,0.158723756670952,3.96540641784668,0.0,0.0,4.29827976226807,0.0,0.0,0.436189651489258,0.0,0.0,0.0,0.0909090909090909,-0.405509054660797,6.9647274017334,0.0,0.517147123813629,0.0,-0.0640077441930771,0.0,0.0,9.09090900421143,0.0833333358168602,1.7232,51.1648712158203,0.0,3.1640625,0.125,-47.566047668457,0.0,0.0,0.0,2.21453285217285,-7.50808238983154,0.0,1.0,1.0,0.0,10.0,0.33121246099472,90.2852935791016,0.0,0.0,0.322031021118164,2.0,1.0,0.0,66.1347274780273,11.0,11.1936283111572,6.57035779953003,31.9748306274414,54.0,0.0,3.96952366828918,23.9251365661621,0.0,0.263614177703857,61.4829559326172,3.17026138305664,290.040008544922,-0.290083706378937,193.099563598633,0.0,4.55961990356445,2.00207042694092,179.517364501953,6.84830188751221,1.31685650348663,13.313136100769,0.0,4.45943164825439,11.9989995956421,8.48312759399414,0.57724392414093,0.643417239189148,0.549887776374817,0.0,5.01585531234741,1.39824736118317,0.0,0.229023486375809,0.0,252.205001831055,5.23425960540771,20.0,0.0912318602204323,11.0,3.22385358810425,1.78999996185303,0.0,3.79553270339966,0.0,0.0,0.256616741418839,1.71957874298096,2.60283207893372,3.0,0.736385822296143,0.0,0.0,0.288675129413605,1.44946920871735,0.0,3.0,0.0,0.436886727809906,0.643283069133759,1.3731781244278,0.400000005960464,0.0,0.117851130664349,0.0,0.291666656732559,1.41421353816986,0.0,0.0,0.0,1.0,0.0,68.5400009155273,0.0,0.0,0.0,0.0,144.0,0.0,0.0,-0.377999991178513,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,3.0,0.0277777779847383,0.0,0.0,11.0,0.0518641658127308,1.0,6.0,0.563810348510742,0.0,0.0,0.0,0.0,0.0,0.0,0.524153172969818,0.217622250318527,0.0388715714216232,19.036678314209,0.206383436918259,19.8960475921631,0.0,0.0,1.0,0.0819618701934814,22.0513401031494,68.54,2.20162796974182,0.0,0.0,11.0,20.670093536377,3.56146049499512,0.0,0.0,15.1608924865723,761.375793457031,6.0,0.0,0.0,3.7814040184021,0.0,0.0,843.058532714844,0.629570722579956,43.7088394165039,0.0,1152.40539550781,0.0417188480496407,0.241771131753922,318.400268554688,1.0,0.0,0.0,0.0,942.433166503906,0.15211795270443,35.235164642334,0.0,599.794250488281,0.0,0.0120431939139962,0.0,0.169199109077454,0.0,0.0,-0.0841917917132378,0.0,0.0,0.0,0.00404110085219145,26.1064777374268,5.0,0.0,0.00722408667206764,0.0,0.5,2.0,0.0,13.5120315551758,-0.0117917191237211,0.0,0.0,0.0,1.0,6.0,3.0,0.0,1.0,0.0,0.466500014066696,0.0,0.0,0.0,85.0,0.0,54.0,4.0,1.0,162.148998260498,2.0,1.03398418426514,3.75263404846191,1.31968402862549,149.390716552734,1.09015297889709,0.0,-138.882904052734,0.0,0.0,0.0,0.0,-21.9220294952393,0.0,4.0,0.0,42.5964,2.59835267066956,0.0,0.0
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0,8.0,3.0,50.4095001220703,0.0,0.832453846931458,3.0,0.0,0.215796753764153,0.0,,11.0769230769231,2.0,5.0242214532872,0.0,3.7037037037037,9.70365619659424,,15.0,0.266268700361252,4.55655384063721,0.0,0.0,9.3907413482666,0.0,0.0,0.441445916891098,0.0,0.0,0.0,0.153846153846154,-0.652853071689606,8.68541812896729,0.0,0.568796634674072,0.0,-0.113170281052589,0.0,0.0,11.0769233703613,0.0680413842201233,-0.1391,67.4355545043945,0.0,5.02422142028809,0.184195280075073,-99.7302398681641,1.0,1.0,0.0,3.70370364189148,-17.2879619598389,0.0,0.0,0.0,0.0,13.0,0.315349638462067,221.802993774414,0.0,0.0,0.283392518758774,0.0,2.0,0.0,85.3250732421875,13.0,8.88825702667236,6.63664054870605,15.9979238510132,60.0,0.0,3.52366209030151,24.3823432922363,0.0,0.567494511604309,126.186996459961,2.41972279548645,285.040008544922,-0.358746975660324,218.308654785156,,11.1391630172729,1.4178307056427,322.856018066406,3.89729380607605,0.811644434928894,28.5001316070557,0.0,4.70043992996216,11.8500003814697,9.84493541717529,0.520403027534485,0.731381952762604,0.604943990707397,0.0,6.09222412109375,1.48909020423889,0.0,0.213545233011246,0.0,169.043045043945,5.60484266281128,21.0,0.0839137211441994,13.0,3.85904479026794,2.00999999046326,0.0,5.97867965698242,0.0,0.0,0.191587507724762,1.08377695083618,2.49027848243713,3.0,0.432505458593369,0.0,0.0,0.0,2.07856464385986,0.0,4.0,0.0,0.16666667163372,1.142218708992,0.0,0.5,0.0,0.0,0.0,0.638022303581238,0.0,,0.0,0.0,2.0,0.0,77.7600021362305,0.0,0.0,3.0,0.0,270.0,0.0,0.0,0.888000011444092,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0240562614053488,0.0,0.0,13.0,0.0354054644703865,0.0,6.0,0.558554112911224,0.0,0.0,0.0,0.0,0.0,0.0,0.826044023036957,0.0411684103310108,0.0729190781712532,16.0978755950928,1.73524856567383,14.3283681869507,0.0,0.0,2.0,0.095844991505146,19.7670211791992,80.59,1.8026887178421,0.0,0.0,13.0,17.7670211791992,1.80753147602081,0.0,0.0,11.6604595184326,593.827270507812,6.0,0.0,0.0,2.51422595977783,0.0,0.0,652.186828613281,0.27802911400795,45.7712707519531,0.0,816.09326171875,0.0,0.241906017065048,578.021057128906,1.0,0.0,3.0,1.0,706.653442382812,0.0166666675359011,72.7322845458984,0.0,450.573394775391,,0.0,0.0,0.318831235170364,0.0,0.0,-0.13157656788826,0.0,0.0,0.0,-0.0491743870079517,35.7566680908203,7.0,0.0,0.0268169119954109,0.0,1.16340255737305,3.0,0.0,17.7429809570312,0.0216596145182848,0.0,0.0,0.0,2.10257887840271,6.0,5.0,0.0,1.0,2.0,0.202900007367134,0.0,0.0,0.0,157.0,0.0,60.0,7.0,0.0,172.094995498657,1.0,0.391465961933136,7.00632524490356,0.371276557445526,172.537384033203,0.387579053640366,,-255.165023803711,0.0,0.0,0.0,0.0,-44.2321548461914,0.0,3.0,0.0,44.4991,1.87428510189056,0.0,0.0
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,3.0,0.0,22.3278007507324,0.0,0.60674524307251,0.0,0.0,0.335986196994781,0.0,0.0,5.14285714285714,0.0,1.5,0.0,1.18518518518519,14.9512424468994,0.0,4.0,0.127955704927444,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.458583474159241,0.0,0.0,0.0,0.0,-0.311529815196991,3.79043197631836,0.0,0.72333836555481,0.125,-0.0762447044253349,0.0,0.0,5.14285707473755,0.25,0.8173,52.3670654296875,0.0,1.5,0.125,-35.5745506286621,0.0,0.0,0.0,1.1851851940155,-8.706618309021,1.0,1.0,2.0,0.0,4.0,0.510123610496521,50.6619682312012,0.0,0.0,0.267782419919968,2.0,0.0,0.0,61.8260269165039,7.0,8.31650638580322,4.21317529678345,31.9720706939697,34.0,0.0,2.96380305290222,14.5867576599121,0.0,0.149920895695686,42.000316619873,2.42603993415833,127.040000915527,-0.297142624855042,182.9580078125,0.0,4.92055416107178,1.5402774810791,124.288986206055,5.98199987411499,1.02061414718628,14.5610971450806,0.0,3.80735492706299,11.9970207214355,5.3284273147583,0.20437978208065,0.364775598049164,0.618804454803467,0.0,3.20710682868958,1.8522664308548,0.0,0.0,0.0,287.262725830078,3.37132024765015,13.0,0.0,7.0,1.95710682868958,1.35000002384186,0.0,1.91015386581421,0.0,0.0,0.394151657819748,1.20710682868958,1.33210682868958,3.0,0.850079119205475,0.0,0.0,0.25,0.5,0.0,3.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,39.0,0.0,0.0,-0.78600001335144,0.0,0.5,0.0,1.0,0.125156536698341,0.0,0.0,3.0,0.102189891040325,0.0,0.0,7.0,0.0208594240248203,0.0,0.0,0.541416525840759,0.0,0.0,0.0,0.0,0.0,0.0,0.367800831794739,0.432437747716904,0.0430897697806358,15.4511604309082,10.9099311828613,16.6710758209229,0.0,0.0,0.0,0.160072848200798,16.9913463592529,51.75,1.20710682868958,0.0,0.0,7.0,5.32836771011353,1.45710682868958,0.0,0.0,0.0,355.687530517578,0.0,0.0,0.0,0.5,0.0,0.0,378.366729736328,0.365569025278091,27.9913368225098,0.0,506.468109130859,0.0417188480496407,0.397013247013092,229.562591552734,1.0,0.0,0.0,0.0,164.179504394531,0.0,40.3260650634766,0.0,0.0,0.0,0.0,0.0,0.27516970038414,0.0,0.0,-0.162889316678047,0.0,0.0,0.0,0.111723847687244,9.63075733184814,0.0,0.0,-0.0864193812012672,0.0,0.5,0.0,1.0,4.36433076858521,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.657599985599518,0.0,0.0,0.0,34.0,0.0,34.0,2.0,0.0,116.096999168396,2.0,0.403014659881592,9.12433433532715,0.446163654327393,154.966674804688,0.0834376960992813,0.0,-105.273612976074,0.0,0.0,0.0,3.0,-25.7649669647217,0.0,0.0,0.0,24.4,1.27353286743164,0.0,0.0
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,2.0,0.0,29.7896995544434,0.0,0.628481268882751,0.0,0.0,0.359403789043427,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,4.96320676803589,0.0,0.0,0.0195757336914539,0.0,0.0,0.0,0.0,0.0,0.0,0.817894101142883,0.0,0.0,0.0,0.0,-0.243361443281174,2.23530030250549,0.0,0.400003969669342,0.0,-0.0811204761266708,3.0,0.0,4.0,0.0,2.4547,72.9890289306641,0.0,1.33333337306976,0.0,-21.7176208496094,0.0,0.0,0.0,,-7.23920726776123,0.0,0.0,0.0,0.0,0.0,0.445790529251099,18.8062934875488,0.0,0.0,0.243977874517441,0.0,0.0,0.0,16.2511653900146,4.0,11.954273223877,6.46923351287842,78.9204025268555,12.0,0.0,3.40168023109436,11.57679271698,0.0,0.0629539489746094,4.8354754447937,6.68076753616333,4.03000020980835,-0.134466677904129,54.4006690979004,0.0,2.11716175079346,0.0,16.1867218017578,8.25382423400879,0.0,7.08718490600586,0.0,3.0,11.9998188018799,3.5773503780365,0.0,0.514211237430573,0.400049239397049,0.0,1.73205077648163,1.24584376811981,1.0,0.0,0.0,279.924682617188,1.73205077648163,5.0,0.0,3.0,0.0,1.24000000953674,0.0,0.803443610668182,0.0,3.0,0.701427280902863,0.577350258827209,0.0,0.0,0.937046051025391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,3.08800005912781,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.182105883955956,0.0,0.0,0.0,0.0,0.0,0.0,0.0541849508881569,4.96665811538696,0.0237243063747883,133.774276733398,13.1912479400635,19.9580268859863,0.0,0.0,0.0,0.281161904335022,132.774276733398,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,347.385314941406,0.0,0.0,0.0,0.0,0.0,0.0,296.05615234375,4.37358903884888,-189.929626464844,0.0,204.55891418457,0.0,0.333333343267441,88.8863220214844,1.0,0.0,0.0,0.0,0.0,0.0,31.320384979248,0.0,0.0,0.0,0.0,0.0,0.0976382568478584,0.0,0.0,-0.073228694498539,0.0,0.0,0.0,0.0244095642119646,4.29628658294678,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65532243251801,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.228600025177,0.0,0.0,0.0,9.0,0.0,12.0,1.0,0.0,251.722997665405,0.0,0.0,23.8058109283447,0.0,244.330307006836,0.0,0.0,-72.6996002197266,0.0,0.0,0.0,0.0,-24.2332000732422,0.0,0.0,0.0,30.569,0.803375363349915,0.0,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,5.0,0.0,8.38790035247803,0.0,0.184323191642761,0.0,0.0,0.415601164102554,0.0,0.0,8.1,0.0,3.40828402366864,0.0,1.99111111111111,8.90844917297363,0.0,12.0,0.165287867188454,3.96540641784668,0.0,0.0,4.29827976226807,0.0,0.0,0.470892876386642,0.0,0.0,0.0,0.1,-0.245068863034248,6.00759363174438,0.0,0.568038403987885,0.0,-0.044475581496954,0.0,0.0,8.10000038146973,0.0833333358168602,2.4264,47.0644454956055,0.0,3.40828394889832,0.131445854902267,-24.4939594268799,0.0,0.0,0.0,1.99111115932465,-4.44521188735962,0.0,0.0,1.0,0.0,9.0,0.240526169538498,0.0,0.0,0.0,0.16107976436615,0.0,1.0,0.0,52.8828048706055,10.0,8.05840015411377,5.57311105728149,15.9959192276001,46.0,0.0,2.91610550880432,19.6915512084961,0.0,0.0,27.5220317840576,2.04359650611877,199.029998779297,-0.137175694108009,167.274230957031,0.0,2.62394881248474,1.31215047836304,87.0552749633789,3.64778113365173,0.768270313739777,8.29984474182129,0.0,4.32192802429199,11.8900003433228,7.56047773361206,0.382261961698532,0.567712366580963,0.583549201488495,0.0,4.71521425247192,1.3921138048172,0.0,0.118254981935024,0.0,316.144348144531,4.16961240768433,17.0,0.0327086187899113,10.0,3.03412985801697,1.89999997615814,0.0,3.32650780677795,0.0,0.0,0.24844266474247,0.705118358135223,2.33534574508667,2.0,1.0,0.0,0.0,0.0,1.34171581268311,0.0,0.0,0.0,0.232307806611061,0.565641164779663,1.3731781244278,0.400000005960464,0.0,0.0,0.0,0.240562617778778,1.41421353816986,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,114.0,0.0,0.0,3.00600004196167,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,10.0,0.0402003787457943,0.0,6.0,0.52910715341568,0.0,0.0,0.0,0.0,0.0,0.0,0.275365591049194,0.354501157999039,0.0262533370405436,11.9089260101318,0.750065922737122,11.2731170654297,0.0,0.0,1.0,0.030681699514389,14.7710237503052,45.82,1.49826681613922,0.0,0.0,10.0,13.8269233703613,2.17455840110779,0.0,0.0,10.1587371826172,416.365631103516,6.0,0.0,0.0,2.13370633125305,0.0,0.0,455.863525390625,0.246155083179474,18.4041118621826,0.0,567.701110839844,0.0,0.243461221456528,164.532409667969,1.0,0.0,0.0,0.0,467.438720703125,0.0480260848999023,22.3605480194092,0.0,224.225357055664,0.0,0.0,0.0,0.0564448907971382,0.0,0.0,-0.00296586193144321,0.0,0.0,0.0,-0.0134109333157539,16.9173545837402,5.0,0.0,-0.00380472932010889,0.0,0.5,2.0,0.0,9.37886428833008,-0.00809740088880062,0.0,0.0,0.0,1.0,6.0,2.0,0.0,1.0,0.0,0.595399975776672,0.0,0.0,0.0,76.0,1.0,46.0,4.0,1.0,130.081996917725,2.0,0.463156819343567,11.1560001373291,0.491504997014999,148.8701171875,0.390184938907623,0.0,-77.4771347045898,0.0,0.0,0.0,0.0,-14.0607032775879,0.0,4.0,0.0,40.001,2.49676299095154,0.0,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,3.0,0.0,27.3862991333008,0.0,2.3196640164258e-09,0.0,0.0,0.43276908993721,0.0,0.0,4.16666666666667,0.0,2.22222222222222,0.0,1.33333333333333,6.78603506088257,0.0,3.0,0.175423175096512,6.08364343643188,0.0,0.0,0.0,0.0,0.0,0.301555812358856,0.0,0.0,0.0,0.0,-0.123785085976124,3.77704095840454,0.0,0.588813722133636,0.0,-0.0381404533982277,0.0,0.0,4.16666650772095,0.125,1.0816,18.7512359619141,0.0,2.22222232818604,0.0,-7.69716024398804,0.0,2.0,0.0,1.33333337306976,-2.37163615226746,1.0,0.0,0.0,0.0,6.0,0.396527409553528,27.3318557739258,0.0,0.0,0.145878687500954,0.0,0.0,0.0,43.4304084777832,6.0,6.16526651382446,3.33396482467651,14.0030765533447,24.0,0.0,1.84973108768463,13.2339649200439,0.0,0.109606929123402,17.8276672363281,1.02456390857697,91.0100021362305,-0.264029264450073,174.165771484375,0.0,2.75238943099976,0.566487431526184,71.4929809570312,5.71635961532593,0.312602013349533,11.0377054214478,0.0,3.58496260643005,11.8500003814697,4.24264049530029,0.172132596373558,0.445632696151733,0.570150315761566,0.0,3.0,1.55549144744873,0.0,0.0,0.0,222.030624389648,2.12132024765015,11.0,0.0,6.0,1.5,1.89999997615814,0.0,2.14245438575745,0.0,0.0,0.203332528471947,0.0,1.06066012382507,1.0,0.890393078327179,0.0,0.0,0.0,0.75,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.8900003433228,0.0,0.0,0.0,0.0,27.0,0.0,0.0,-0.0410000011324883,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0286887660622597,0.0,0.0,6.0,0.0,0.0,6.0,0.698444187641144,0.0,0.0,0.0,0.0,0.0,0.0,0.286703050136566,0.079185962677002,0.0442636981606483,6.35998821258545,5.73062038421631,6.33237028121948,0.0,0.0,0.0,6.14148509825441e-10,6.33237028121948,12.89,0.0,0.0,0.0,6.0,3.16618514060974,0.0,0.0,0.0,0.0,211.321029663086,6.0,0.0,0.0,0.0,0.0,1.0,211.235198974609,0.0,98.9690704345703,0.0,211.081634521484,0.0,0.643164932727814,102.360336303711,1.0,0.0,0.0,0.0,105.502426147461,0.0,20.5485038757324,0.0,0.0,0.0,0.0,0.0,0.0791397169232368,0.0,0.0,-0.0437007546424866,0.0,0.0,0.0,0.000813454913441092,7.27906847000122,3.0,0.0,0.00331744039431214,0.0,0.0,0.0,0.0,3.5020272731781,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,-0.281399995088577,0.0,0.0,0.0,36.0,0.0,24.0,2.0,0.0,74.0619983673096,0.0,0.0,17.5788917541504,0.0,75.1967010498047,0.0,0.0,-30.8673553466797,0.0,0.0,0.0,0.0,-9.51079845428467,0.0,5.0,0.0,24.237,1.63458657264709,0.0,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.0,4.0,0.0,29.6690998077393,0.0,0.718906223773956,3.0,0.0,0.270075559616089,0.0,0.0,6.0,0.0,3.2,0.0,3.0,6.72603511810303,0.0,4.0,0.140858024358749,0.5,0.0,0.0,2.0,0.0,0.0,0.654118299484253,0.0,0.0,0.0,0.4,-0.332752704620361,3.44336032867432,0.0,0.292324870824814,0.0,-0.11096403002739,3.0,0.0,6.0,0.0,2.0714,51.70458984375,0.0,3.20000004768372,0.0,-26.3023414611816,0.0,0.0,0.0,3.0,-8.77112007141113,0.0,0.0,2.0,0.0,0.0,0.336219489574432,0.0,0.0,0.0,0.114917285740376,0.0,2.0,0.0,27.3401203155518,6.0,9.03900241851807,5.39324426651001,34.9710578918457,20.0,0.0,3.07471776008606,15.1539649963379,0.0,0.0,13.908034324646,2.14031529426575,70.0299987792969,-0.213589757680893,97.244270324707,0.0,1.47639560699463,1.70443499088287,49.4685668945312,5.65861177444458,0.371153742074966,5.25129413604736,0.0,3.58496260643005,11.9986352920532,4.99156379699707,0.0,0.602641463279724,0.579317688941956,0.0,2.80806040763855,1.20786201953888,1.0,0.0,0.0,281.14892578125,1.92166829109192,11.0,0.0,5.0,1.39384686946869,1.46000003814697,0.0,1.79448676109314,0.0,0.0,0.192337721586227,0.288675129413605,0.288675129413605,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,2.37899994850159,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.345881730318069,0.0,0.0,0.0,0.0,0.0,0.0,0.175951480865479,4.8651123046875,0.018677981570363,29.1382598876953,0.0,10.8552122116089,0.0,0.0,2.0,0.208780407905579,12.8069496154785,0.0,0.577350258827209,0.0,0.0,5.0,23.3289813995361,0.288675129413605,0.0,0.0,8.71275329589844,310.086273193359,0.0,0.0,0.0,0.0,0.0,0.0,289.183959960938,0.327326834201813,-86.6603775024414,0.0,263.730133056641,0.0,0.336679548025131,143.021636962891,1.0,0.0,0.0,0.0,160.229598999023,0.0,36.4487113952637,0.0,32.0823135375977,0.0,0.0,0.0,0.149364098906517,0.0,0.0,-0.0248940158635378,0.0,0.0,0.0,-0.0746820494532585,8.27052211761475,0.0,0.0,-3.46944695195361e-18,0.0,0.0,0.0,1.0,3.62744116783142,0.0248940158635378,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.2056999206543,0.0,0.0,0.0,29.0,0.0,20.0,3.0,0.0,142.391996383667,0.0,0.742307484149933,22.1470375061035,0.420848786830902,183.904647827148,0.0,0.0,-93.5530624389648,0.0,0.0,0.0,2.0,-31.197416305542,0.0,0.0,0.0,31.081,0.92996746301651,0.0,0.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,0.0,26.6226005554199,0.0,0.400547921657562,2.0,0.0,0.302652031183243,0.0,0.0,4.0,0.0,3.0,0.0,4.0,6.95282793045044,0.0,1.0,0.157909855246544,1.0,0.0,0.0,0.0,0.0,0.0,0.645502924919128,0.0,0.0,0.0,0.333333333333333,-0.183090403676033,2.6099739074707,0.0,0.799133241176605,0.0,-0.0915452018380165,2.0,0.0,4.0,0.0,1.7762,40.839672088623,0.0,3.0,0.0,-11.5837621688843,0.0,0.0,0.0,4.0,-5.79188108444214,0.0,0.0,2.0,0.0,0.0,0.500000059604645,0.0,0.0,0.0,0.0982715487480164,0.0,1.0,0.0,22.428316116333,4.0,8.54524803161621,5.34213542938232,78.91943359375,10.0,0.0,3.27746033668518,12.2871723175049,0.0,0.0,6.36156606674194,1.96396100521088,37.0200004577637,-0.192232117056847,89.167106628418,0.0,1.05479085445404,1.92857146263123,25.2913513183594,6.54528713226318,0.0,4.19347763061523,0.0,3.0,11.9989070892334,3.41421365737915,0.0,0.653962552547455,0.407041698694229,0.0,1.91421353816986,1.70617508888245,0.0,0.0,0.0,251.531295776367,1.0,8.0,0.0,3.0,0.5,1.46000003814697,0.0,1.41951215267181,0.0,2.0,0.168603703379631,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,2.41599988937378,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.354497075080872,0.0,0.0,0.0,0.0,0.0,0.0,0.100549526512623,3.24288058280945,0.0166717935353518,90.5161819458008,0.281025022268295,14.3053512573242,0.0,0.0,1.0,0.153468176722527,13.3053512573242,0.0,0.0,0.0,0.0,3.0,44.2580909729004,0.0,0.0,0.0,0.0,231.67333984375,0.0,0.0,0.0,0.0,0.0,0.0,184.801040649414,0.0,-73.1970825195312,0.0,111.886520385742,0.0,0.5,71.3443145751953,1.0,0.0,0.0,0.0,42.9221534729004,0.0,27.2199611663818,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,0.0,0.0,-0.0165898129343987,0.0,0.0,0.0,-0.0331796258687973,5.06537866592407,0.0,0.0,0.0165898129343987,0.0,0.0,0.0,0.0,2.00627326965332,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.80079996585846,0.0,0.0,0.0,14.0,0.0,10.0,2.0,0.0,183.829998016357,0.0,0.0,40.5910453796387,0.0,162.364181518555,0.0,0.0,-46.0529670715332,0.0,0.0,0.0,2.0,-23.0264835357666,0.0,0.0,0.0,27.588,0.789913892745972,0.0,0.0
-InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.0,7.0,2.0,50.8755989074707,0.0,1.88888919353485,0.0,0.0,0.28611695766449,0.0,0.0,12.0714285714286,0.0,5.18559556786704,2.0,2.5344,21.9761047363281,0.0,20.0,0.109352290630341,0.0,0.333333343267441,0.0,1.31037068367004,0.0,0.0,0.274574011564255,0.0,0.0,0.0,0.214285714285714,-0.403183996677399,8.04650020599365,0.0,0.437990427017212,0.0962250456213951,-0.0520370043814182,0.0,0.0,12.0714282989502,0.207336157560349,0.4721,48.5945854187012,0.0,5.18559551239014,0.332864671945572,-71.3562088012695,0.0,1.0,0.0,2.53439998626709,-9.20959949493408,1.0,0.0,1.0,0.0,3.0,0.445927143096924,74.95068359375,0.0,0.0,0.174828320741653,0.0,3.0,1.0,128.387145996094,14.0,10.0260066986084,8.50612354278564,16.0168743133545,66.0,0.0,4.26829099655151,29.425895690918,0.0,0.178160488605499,188.523468017578,3.24603772163391,659.070007324219,-0.347060590982437,305.180877685547,0.0,8.16935729980469,2.34876751899719,448.127075195312,3.43913173675537,1.54638803005219,19.4188575744629,0.0,4.80735492706299,11.9989995956421,10.7151784896851,0.87148255109787,0.753165721893311,0.49284502863884,0.0,6.61259078979492,1.3767626285553,2.0,0.347991019487381,0.0,345.741302490234,5.56690359115601,29.0,0.0968829467892647,14.0,4.78266382217407,1.46000003814697,0.0,3.85537123680115,0.0,0.0,0.14925642311573,0.95430064201355,3.48384523391724,6.0,0.821839511394501,0.0,0.0,0.0,2.33338594436646,0.56462162733078,7.0,0.766309440135956,0.298720806837082,1.23774707317352,0.877205312252045,0.428571432828903,2.49804949760437,0.0,0.0,0.485082000494003,3.22147059440613,0.0,0.0,0.0,1.0,0.0,83.0800018310547,0.0,0.0,1.0,1.0,290.0,0.0,0.0,0.00999999977648258,0.0,0.75,0.0,0.0,0.0527046285569668,0.0,0.0,5.0,0.102627165615559,0.0,0.0,14.0,0.119389027357101,0.0,5.0,0.725425958633423,0.0,0.0,0.0,0.0,0.0,0.0,1.06521427631378,0.424321949481964,0.0461593233048916,17.3488788604736,3.59572339057922,16.7412128448486,0.0,0.0,3.0,0.234746664762497,22.3222961425781,83.08,2.49289393424988,0.0,0.0,14.0,24.1250953674316,4.02668571472168,0.0,0.0,23.8999347686768,736.0771484375,0.0,0.0,0.0,5.20361995697021,0.0,0.0,841.888000488281,0.504850447177887,189.669799804688,0.0,1151.95495605469,0.0,0.236307725310326,617.743347167969,1.0,0.0,1.0,1.0,1043.10559082031,0.11761175096035,41.3104057312012,0.0,845.218017578125,0.0,0.0,0.0,0.391011476516724,0.0,2.0,-0.272973328828812,0.0,0.0,0.0,0.100071474909782,45.3192977905273,0.0,0.0,-0.01543696410954,0.0,0.16666667163372,0.0,1.0,20.5070362091064,0.019749078899622,0.0,0.0,0.0,2.38110160827637,0.0,4.0,0.0,0.0,0.0,-0.651400029659271,0.0,0.0,0.0,145.0,0.0,66.0,6.0,3.0,186.109996795654,1.0,1.07209658622742,5.12135934829712,1.40965557098389,115.511085510254,1.46473157405853,0.0,-169.616271972656,0.0,0.0,0.0,1.0,-21.8915500640869,0.0,0.0,0.0,52.4958,2.30224013328552,0.0,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,10.0,1.0,64.6376037597656,0.0,0.620041191577911,0.0,0.0,0.167931318283081,0.0,0.0,11.484375,0.0,5.915,1.0,3.5,12.55006980896,0.0,18.0,0.333442002534866,11.3306121826172,0.0,0.0,10.1704950332642,0.0,0.0,0.495340555906296,0.0,0.0,0.0,0.1875,-0.4210304915905,11.4512786865234,0.0,0.55060476064682,0.0,-0.0356555618345737,0.0,0.0,11.484375,0.185395404696465,3.8281,109.337020874023,0.0,5.91499996185303,0.19001992046833,-92.9344940185547,0.0,0.0,0.0,3.5,-7.87028837203979,0.0,0.0,0.0,0.0,15.0,0.379916250705719,8.80627727508545,0.0,0.0,0.107915632426739,0.0,3.0,1.0,111.393997192383,15.0,9.02811431884766,8.05161476135254,15.9949188232422,72.0,0.0,4.63823175430298,30.7899303436279,0.0,0.0187439303845167,94.6828842163086,3.12918663024902,466.029998779297,-0.258832335472107,237.099197387695,0.0,7.47302532196045,2.03517818450928,201.530029296875,3.40496802330017,1.29377436637878,15.9061393737793,0.0,4.90689039230347,11.8500003814697,10.5102252960205,0.855744063854218,0.916371881961823,0.560235202312469,0.0,7.38134145736694,1.49075615406036,0.0,0.347172290086746,0.0,461.013916015625,6.0347375869751,25.0,0.18889881670475,16.0,4.93508815765381,2.45000004768372,0.0,8.9082088470459,0.0,0.0,0.157541796565056,0.61237245798111,3.76968121528625,3.0,0.981256067752838,0.0,0.0,0.0,3.02161502838135,0.0,2.0,0.200000002980232,0.0,1.68752896785736,0.0,0.5,0.0,0.0,0.0,1.10703253746033,0.0,0.0,0.0,0.0,1.0,0.0,41.4599990844727,0.0,0.0,1.0,0.0,408.0,0.0,0.0,1.54799997806549,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0598527938127518,0.0,0.0,16.0,0.0423489958047867,0.0,12.0,0.504659473896027,0.0,0.0,0.0,0.0,0.0,0.0,0.428951412439346,1.04591524600983,0.0338557995855808,16.4944458007812,2.15033602714539,17.0520210266113,0.0,0.0,3.0,0.0541460253298283,21.3292026519775,41.46,1.30585181713104,0.0,0.0,16.0,19.6612949371338,1.79898548126221,0.0,0.0,14.1627397537231,813.424011230469,12.0,0.0,0.0,2.14255714416504,0.0,0.0,907.79736328125,0.241202265024185,4.37821006774902,0.0,1140.24304199219,0.0,0.30444672703743,399.338653564453,1.0,0.0,0.0,0.0,998.515747070312,0.0,32.6578407287598,0.0,713.195434570312,0.0,0.0,0.0,0.073395237326622,0.0,0.0,-0.00834529846906662,0.0,0.0,0.0,-0.0181333404034376,45.9195938110352,12.0,0.0,-0.00537424627691507,0.0,0.0,3.0,0.0,23.846549987793,-0.0232508424669504,0.0,0.0,0.0,0.965489387512207,12.0,2.0,0.0,0.0,0.0,1.02269995212555,0.0,0.0,0.0,240.0,0.0,72.0,9.0,0.0,188.144995689392,1.0,0.392278760671616,2.68104219436646,0.454688489437103,232.720993041992,0.462386935949326,0.0,-197.808639526367,0.0,0.0,0.0,0.0,-16.7517032623291,0.0,9.0,0.0,61.6217,1.9230283498764,0.0,0.0
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.0,7.0,0.0,60.1655006408691,0.0,1.39955365657806,0.0,0.0,0.17278166115284,0.0,0.0,10.5155555555556,0.0,4.24489795918367,0.0,2.02040816326531,18.9028987884521,0.0,20.0,0.263545840978622,6.40992593765259,1.0,0.0,6.64172744750977,0.0,0.0,0.259011954069138,0.0,0.0,0.0,0.0666666666666667,-0.251181304454803,9.82208061218262,0.0,0.495665013790131,0.0785674229264259,-0.035915344953537,0.0,0.0,10.5155553817749,0.383125245571136,1.4844,47.3341026306152,0.0,4.24489784240723,0.494860619306564,-45.9030647277832,0.0,1.0,0.0,2.02040815353394,-6.56348371505737,1.0,0.0,1.0,0.0,10.0,0.382829964160919,45.246223449707,0.0,0.0,0.222497880458832,0.0,1.0,0.0,135.414627075195,14.0,9.92282199859619,8.47388362884521,15.9949188232422,72.0,0.0,4.80658578872681,31.6971015930176,0.0,0.105841301381588,131.320663452148,3.66790556907654,659.030029296875,-0.278646886348724,316.765869140625,0.0,6.35527610778809,2.66039371490479,307.189178466797,4.99629163742065,1.7396684885025,14.8664484024048,0.0,4.80735492706299,11.9934062957764,10.1293916702271,1.02240478992462,0.735041797161102,0.529629826545715,0.0,6.69837713241577,1.40812480449677,1.0,0.450016915798187,0.0,382.244964599609,6.024827003479,28.0,0.23628006875515,15.0,5.09948778152466,2.33999991416931,0.0,6.72545146942139,0.0,0.0,0.229376956820488,0.941632390022278,4.26877164840698,1.0,0.894158720970154,0.0,0.0,0.0,2.95054340362549,0.333333343267441,3.0,0.0,0.334355771541595,1.43420565128326,2.60638952255249,0.428571432828903,0.0,0.0,0.0,0.939397633075714,2.44948983192444,0.0,0.0,0.0,0.0,0.0,23.5499992370605,0.0,0.0,0.0,0.0,284.0,0.0,0.0,0.361000001430511,0.0,0.75,0.0,0.0,0.040824830532074,0.0,0.0,3.0,0.150803759694099,0.0,0.0,15.0,0.161230936646461,0.0,11.0,0.740988075733185,0.0,0.0,0.0,0.0,0.0,0.0,0.718585968017578,0.223728999495506,0.0347760356962681,15.4944448471069,0.952194631099701,16.3568210601807,0.0,0.0,1.0,0.142490550875664,23.3812255859375,26.93,2.41709804534912,0.0,0.0,15.0,22.0485763549805,4.08954620361328,0.0,0.0,17.8269233703613,858.290710449219,6.0,0.0,0.0,5.36087369918823,0.0,0.0,996.012573242188,0.48712956905365,206.040542602539,0.0,1381.72375488281,0.0,0.287227511405945,414.566986083984,1.0,0.0,0.0,1.0,1212.3017578125,0.141617596149445,30.2199420928955,0.0,883.114440917969,0.0,0.0,0.0,0.227519884705544,0.0,2.0,-0.0806781351566315,0.0,0.0,0.0,-0.0755513608455658,48.9973983764648,6.0,0.0,0.0758760347962379,0.0,0.0,1.0,2.0,23.2013759613037,-0.0339971259236336,0.0,0.0,0.0,1.31037068367004,6.0,0.0,0.0,0.0,0.0,0.47299998998642,0.0,0.0,0.0,161.0,0.0,72.0,6.0,2.0,176.133996009827,1.0,1.11554861068726,11.8036155700684,1.42955577373505,110.725326538086,1.57147467136383,0.0,-107.377799987793,0.0,0.0,0.0,1.0,-15.3534936904907,0.0,5.0,0.0,55.747,1.69707536697388,0.0,0.0
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,5.0,2.0,30.6571006774902,0.0,0.784934878349304,3.0,0.0,0.214776545763016,,,9.0,0.0,4.83950617283951,1.0,3.55555555555556,11.4568634033203,,9.0,0.244174212217331,1.0,0.0,,0.816496610641479,0.0,1.0,0.313002675771713,0.0,0.0,0.0,0.5,-0.290560841560364,6.21363925933838,0.0,0.307953953742981,0.0,-0.0661672204732895,0.0,,9.0,0.0,0.8726,38.6313781738281,0.0,4.83950614929199,0.0,-35.8615646362305,0.0,0.0,0.0,3.55555558204651,-8.16648292541504,0.0,0.0,2.0,0.0,6.0,0.583580255508423,86.9943771362305,0.0,0.0,0.253977745771408,0.0,4.0,0.0,84.7905044555664,9.0,7.39013242721558,5.16410255432129,15.9982604980469,34.0,,2.60312223434448,17.9451370239258,0.0,0.247625336050987,78.7111511230469,1.52839851379395,217.050003051758,-0.355055600404739,241.352142333984,,6.91466951370239,0.778459012508392,224.047546386719,3.29502773284912,0.397199749946594,19.6822757720947,0.0,4.16992521286011,11.9964609146118,7.27602100372314,0.146726533770561,0.546090662479401,0.56192284822464,,4.21874380111694,1.45345711708069,0.0,0.0,,264.320129394531,3.20102000236511,18.0,0.0,8.0,2.12665247917175,1.35000002384186,0.0,4.09416055679321,0.0,,0.251407712697983,0.5,1.37965285778046,5.0,0.752374649047852,0.0,0.0,0.0,0.537457466125488,0.0,5.0,0.0,0.16666667163372,0.0,1.41421353816986,0.400000005960464,1.0,0.0,0.0,0.0,0.25,,0.0,,2.0,0.0,76.75,0.0,0.0,2.0,1.0,96.0,0.0,0.0,0.632000029087067,,0.666666686534882,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.686997354030609,0.0,0.0,0.0,1.0,0.0,,0.637740612030029,0.00958441011607647,0.0560246594250202,11.6289024353027,1.70778954029083,9.74410152435303,1.0,0.0,4.0,0.126324504613876,11.5189418792725,76.75,1.08925569057465,0.0,0.0,8.0,11.4082860946655,1.20710682868958,,,9.32448959350586,293.121551513672,0.0,,0.0,0.804737865924835,,0.0,292.02001953125,0.120710678398609,131.389755249023,0.0,312.041687011719,0.0,0.360305935144424,326.125762939453,1.0,0.0,1.0,1.0,269.118988037109,0.0158113874495029,42.9277801513672,0.0,170.500854492188,,0.0,0.0,0.157817736268044,0.333333343267441,1.0,-0.112797528505325,0.0,0.5,0.0,0.0917201563715935,20.2274131774902,0.0,0.0,-0.083023726940155,,0.25,0.0,1.0,9.72501754760742,0.0258188657462597,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.097900003194809,0.0,0.0,0.0,63.0,0.0,34.0,4.0,1.0,122.062997817993,1.0,0.203561648726463,10.4355430603027,0.179245501756668,109.962379455566,0.110408402979374,,-102.078239440918,0.0,0.0,0.0,2.0,-23.2455043792725,,0.0,0.0,33.1475,1.33454406261444,0.0,0.0
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,7.0,2.0,33.7650985717773,0.0,1.00719952583313,3.0,0.0,0.213113054633141,0.0,,12.0,0.0,6.50887573964497,1.0,5.32544378698225,12.0528631210327,,13.0,0.240701302886009,1.0,0.333333343267441,,0.816496610641479,0.0,1.0,0.458023548126221,0.0,0.0,0.0,0.545454545454545,-0.430612087249756,7.59471130371094,0.0,0.410445302724838,0.0,-0.0637919381260872,0.0,,12.0,0.0,0.6191,64.0826416015625,0.0,6.50887584686279,0.0,-60.2474670410156,0.0,0.0,0.0,5.32544374465942,-8.92520904541016,0.0,0.0,2.0,0.0,9.0,0.496114581823349,26.2421169281006,0.0,0.0,0.237175405025482,0.0,6.0,1.0,75.8285903930664,12.0,7.97563409805298,6.48059940338135,16.0169334411621,48.0,0.0,3.21827077865601,20.9471378326416,0.0,0.0701572522521019,71.2904510498047,1.92231166362762,268.079986572266,-0.275765091180801,202.724716186523,,4.58587694168091,0.989272713661194,190.592178344727,3.21959161758423,0.549440860748291,12.2601585388184,0.0,4.58496236801147,11.9989995956421,9.56047821044922,0.233881875872612,0.578260183334351,0.608433544635773,,5.61259078979492,1.51499342918396,0.0,0.0528659746050835,,347.804992675781,4.56383609771729,21.0,0.020412415266037,11.0,2.83177065849304,1.01999998092651,0.0,4.96897983551025,0.0,,0.206829950213432,0.810617208480835,2.19782185554504,7.0,0.92984277009964,0.0,0.0,0.0,1.03780853748322,0.0,5.0,0.333333343267441,0.117851130664349,0.396574229001999,1.41421353816986,0.428571432828903,2.37841415405273,0.0,0.0,0.136082768440247,0.25,,0.0,,2.0,0.0,102.690002441406,0.0,1.0,2.0,0.0,217.0,0.0,0.0,1.25399994850159,,0.75,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,11.0,0.0,0.0,0.0,0.541976451873779,0.0,0.0,0.0,2.0,0.0,,0.509540617465973,0.118129692971706,0.0327770449221134,16.123348236084,0.110576890408993,14.0451154708862,1.0,0.0,6.0,0.132618546485901,17.179573059082,114.37,1.2741539478302,0.0,0.0,11.0,16.4330615997314,1.91036438941956,,,17.6776180267334,402.640899658203,0.0,0.0,0.0,1.83604872226715,0.0,0.0,417.653106689453,0.163880184292793,31.4023284912109,0.0,473.449920654297,0.0,0.293269574642181,351.661376953125,1.0,0.0,0.0,1.0,444.263092041016,0.0176776703447104,36.1213493347168,0.0,357.695343017578,,0.0,0.0,0.153768226504326,0.816496610641479,1.0,-0.0882842466235161,0.0,0.816496610641479,0.0,0.0963400676846504,30.3724594116211,0.0,0.0,-0.135909050703049,,0.721124768257141,0.0,1.0,14.6773929595947,0.073542520403862,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,-0.343699991703033,0.0,0.0,0.0,116.0,1.0,48.0,6.0,1.0,166.0759973526,3.0,0.257740557193756,7.69601392745972,0.270169079303741,171.322387695312,0.210943922400475,,-161.069198608398,0.0,0.0,0.0,2.0,-23.8611907958984,0.0,0.0,0.0,42.8164,1.61853218078613,0.0,0.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,6.0,1.0,45.4310989379883,0.0,0.162606492638588,0.0,0.0,0.288068681955338,0.0,,8.1,0.0,3.40828402366864,0.0,1.99111111111111,13.2812767028809,,12.0,0.26917377114296,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.221239015460014,0.0,0.0,0.0,0.1,-0.190544858574867,8.25429439544678,0.0,0.424137830734253,0.0,-0.0351956710219383,0.0,0.0,8.10000038146973,0.0680413842201233,1.5858,28.0468502044678,0.0,3.40828394889832,0.184195280075073,-24.1556987762451,0.0,0.0,0.0,1.99111115932465,-4.46181583404541,0.0,0.0,1.0,0.0,8.0,0.212483614683151,33.3917846679688,0.0,0.0,0.0929321274161339,0.0,1.0,0.0,98.7248764038086,10.0,8.20251178741455,6.21764945983887,15.9949169158936,46.0,0.0,3.1390814781189,23.316722869873,0.0,0.0937839299440384,85.0280227661133,2.24540448188782,351.019989013672,-0.347108125686646,277.277984619141,0.0,5.81694793701172,1.3852037191391,238.809112548828,4.83613586425781,0.853774070739746,16.337438583374,0.0,4.32192802429199,11.9934787750244,7.56047773361206,0.443124085664749,0.765669405460358,0.517320811748505,0.0,4.73638200759888,1.15394222736359,0.0,0.219724088907242,0.0,322.658386230469,4.06383609771729,21.0,0.0253119710832834,10.0,3.13352584838867,2.11999988555908,0.0,5.7138843536377,0.0,0.0,0.144185394048691,0.6910440325737,2.33458280563354,2.0,0.906216084957123,0.0,0.0,0.0,1.39430165290833,0.16666667163372,2.0,0.0,0.117851130664349,0.830066502094269,2.0800838470459,0.5,0.0,0.0,0.0,0.144337564706802,2.24957680702209,,0.0,0.0,1.0,0.0,35.25,0.0,0.0,0.0,0.0,116.0,0.0,0.0,0.955999970436096,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0240562614053488,0.0,0.0,10.0,0.0477660782635212,1.0,6.0,0.778760969638824,0.0,0.0,0.0,0.0,0.0,0.0,0.670717597007751,0.023870250210166,0.0458852164447308,11.1344566345215,2.85794997215271,10.8303689956665,0.0,0.0,1.0,0.0196996238082647,13.9965543746948,35.25,1.40924251079559,0.0,0.0,10.0,13.5500202178955,1.94750583171844,0.0,0.0,7.83064794540405,493.043334960938,6.0,0.0,0.0,2.06838130950928,0.0,0.0,535.8583984375,0.308925569057465,198.505798339844,0.0,677.41455078125,0.0,0.402958989143372,306.652648925781,1.0,0.0,0.0,0.0,567.162963867188,0.0196418557316065,28.8688640594482,0.0,275.319580078125,,0.0,0.0,0.1712396889925,0.0,0.0,-0.0904800891876221,0.0,0.0,0.0,-0.0292728636413813,25.3658027648926,5.0,0.0,0.0512384288012981,0.0,0.0,3.0,0.0,14.9022560119629,-0.00884069968014956,0.0,0.0,0.0,1.65096366405487,6.0,2.0,0.0,1.0,0.0,0.154499992728233,0.0,0.0,0.0,84.0,0.0,46.0,5.0,2.0,126.093997001648,0.0,0.464345902204514,4.94607639312744,0.529958724975586,78.7721862792969,0.466113746166229,,-67.8435287475586,0.0,0.0,0.0,0.0,-12.5314245223999,0.0,3.0,0.0,42.1434,2.37780356407166,0.0,0.0
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.0,6.0,1.0,45.2159996032715,0.0,0.42350560426712,3.0,0.0,0.263509333133698,0.0,0.0,9.09090909090909,1.0,4.13265306122449,0.0,2.84444444444444,15.8520698547363,0.0,12.0,0.266148686408997,1.65096366405487,0.0,0.0,4.24583578109741,0.0,1.0,0.360716819763184,0.0,0.0,0.0,0.181818181818182,-0.360654324293137,8.76960849761963,0.0,0.328689247369766,0.0,-0.0678681805729866,0.0,0.0,9.09090900421143,0.0680413842201233,1.4234,52.0034408569336,0.0,4.13265323638916,0.184195280075073,-51.9944343566895,0.0,1.0,0.0,2.84444451332092,-9.784348487854,1.0,0.0,1.0,0.0,7.0,0.301155000925064,70.5181579589844,0.0,0.0,0.224180117249489,0.0,2.0,0.0,92.1635055541992,11.0,9.25635623931885,7.17484521865845,31.972677230835,50.0,0.0,3.92686486244202,24.8899307250977,0.0,0.185724049806595,92.1475372314453,2.66748070716858,331.040008544922,-0.344624102115631,242.731491088867,0.0,5.96761226654053,1.46000862121582,242.689437866211,5.03663396835327,1.08458745479584,15.7169313430786,0.0,4.45943164825439,11.9984836578369,8.26758480072021,0.531938850879669,0.727985620498657,0.603919804096222,0.0,5.21954536437988,1.23376405239105,0.0,0.323128581047058,0.0,309.175048828125,4.57215070724487,21.0,0.0703119933605194,11.0,2.9730658531189,1.78999996185303,0.0,6.03522920608521,0.0,0.0,0.219496220350266,0.781474411487579,2.75758361816406,4.0,0.814275979995728,0.0,1.0,0.0,1.56730246543884,0.0,4.0,0.5,0.0,1.09929239749908,1.5,0.5,0.0,0.0,0.0,0.260491460561752,0.711378633975983,0.0,0.0,0.0,2.0,0.0,84.8099975585938,0.0,0.0,2.0,0.0,158.0,0.0,0.0,0.88400000333786,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0144337564706802,0.0,0.0,11.0,0.0360260978341103,0.0,6.0,0.639283180236816,0.0,0.0,0.0,0.0,0.0,0.0,0.639172434806824,0.132860243320465,0.0413937643170357,18.6221981048584,4.96738719940186,13.666618347168,0.0,0.0,2.0,0.0482924170792103,19.9710292816162,84.81,1.04670643806458,0.0,0.0,11.0,16.5023097991943,2.01430463790894,0.0,0.0,17.113899230957,607.968994140625,6.0,0.0,0.0,2.10376572608948,0.0,2.0,654.817016601562,0.283186197280884,105.769760131836,0.0,804.480102539062,0.0,0.344647526741028,379.62744140625,1.0,0.0,1.0,0.0,685.703125,0.0,41.4860191345215,0.0,479.592437744141,0.0,0.0,0.0,0.214425042271614,0.0,0.0,-0.158298835158348,0.0,0.0,0.0,0.106770150363445,32.1573715209961,2.0,0.0,-0.0777667835354805,0.0,0.0,3.0,2.0,17.4812755584717,0.0244564302265644,0.0,0.0,0.0,1.5,6.0,3.0,0.0,0.0,0.0,0.364499986171722,0.0,0.0,0.0,103.0,0.0,50.0,5.0,1.0,160.156998634338,0.0,0.347735911607742,12.4947118759155,0.562226474285126,136.961730957031,0.506179809570312,0.0,-136.938003540039,0.0,0.0,0.0,2.0,-25.7690887451172,0.0,1.0,0.0,44.9438,2.31087398529053,0.0,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,7.0,0.0,46.3440017700195,0.0,0.352565735578537,0.0,0.0,0.146980568766594,0.0,0.0,7.63888888888889,0.0,3.6,0.0,1.97530864197531,14.7640695571899,0.0,10.0,0.362595289945602,7.72895765304565,0.0,0.0,5.79553556442261,0.288675129413605,0.0,0.322249978780746,0.0,0.0,0.20412415266037,0.25,-0.308397650718689,9.73247051239014,0.0,0.420807272195816,0.0,-0.0557930879294872,0.0,0.0,7.63888883590698,0.185395404696465,1.4642,47.2258186340332,0.0,3.59999990463257,0.19001992046833,-45.1957550048828,0.0,0.0,0.0,2.5,-8.17649173736572,1.0,0.0,2.0,0.0,7.0,0.234399154782295,48.0438461303711,0.0,0.0,0.10557546466589,0.0,3.0,0.0,99.3244400024414,11.0,7.82463312149048,6.19481182098389,15.9977855682373,54.0,0.0,3.74435687065125,24.111930847168,0.0,0.125500217080116,95.0548477172852,2.57939863204956,374.019989013672,-0.391406029462814,259.455474853516,0.0,6.29943656921387,1.41479992866516,248.302429199219,4.68258380889893,0.802116632461548,16.4553985595703,0.0,4.45943164825439,11.9967565536499,7.51866149902344,0.504359722137451,0.773872077465057,0.589174151420593,0.0,5.44948959350586,1.24438059329987,1.0,0.207858890295029,0.0,334.774993896484,4.52476167678833,21.0,0.104887083172798,12.0,3.11615633964539,2.23000001907349,0.0,7.94942045211792,0.0,0.0,0.109954178333282,0.40824830532074,2.23589444160461,2.0,0.874499797821045,0.0,0.0,0.0,1.68728744983673,0.0,2.0,0.0,0.0,0.877930760383606,0.0,0.428571432828903,0.0,0.0,0.0,0.518728733062744,0.0,0.0,0.0,0.0,0.0,0.0,21.7600002288818,0.16666667163372,0.0,0.0,0.0,173.0,0.333333343267441,0.117851130664349,0.903999984264374,0.0,0.75,0.0,2.0,0.0,0.0,0.0,1.0,0.0561312772333622,0.0,0.0,12.0,0.0408723466098309,0.0,6.0,0.677749991416931,0.0,0.0,0.0,0.0,0.0,0.0,0.648616015911102,0.385889440774918,0.0429848209023476,12.5489377975464,0.228222101926804,13.3283681869507,0.0,0.0,3.0,0.0362257175147533,13.3283681869507,21.76,0.577350258827209,0.0,0.0,12.0,11.7707452774048,0.676977038383484,0.0,0.0,7.66418409347534,466.648834228516,6.0,0.0,0.0,0.786566078662872,0.0,0.0,513.386840820312,0.185892507433891,136.092102050781,0.0,542.556518554688,0.0,0.386612564325333,366.362854003906,1.0,0.0,0.0,0.0,442.55859375,0.0,37.8140449523926,0.0,295.777954101562,0.0,0.0,0.0,0.332309752702713,0.0,0.0,-0.144942864775658,0.0,0.0,0.0,-0.0865999087691307,28.4202289581299,6.0,0.0,0.081031359732151,0.0,0.0,1.0,1.0,14.6785516738892,-0.00725120911374688,0.0,0.0,0.0,0.333333343267441,6.0,2.0,0.0,0.0,0.0,0.621200025081635,0.0,0.0,0.0,134.0,0.0,54.0,6.0,0.0,140.096996307373,0.0,0.174792468547821,14.2913522720337,0.175430983304977,123.36336517334,0.175288170576096,0.0,-118.060424804688,0.0,0.0,0.0,2.0,-21.3586444854736,0.0,5.0,0.0,41.677,1.43048393726349,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0,5.0,1.0,41.5969009399414,0.0,0.590137004852295,2.0,0.0,0.225556805729866,0.0,0.0,7.11111111111111,0.0,3.2396694214876,0.0,2.0,10.9320697784424,0.0,9.0,0.263814926147461,6.08364343643188,0.0,0.0,4.74510288238525,0.0,0.0,0.321906268596649,0.0,0.0,0.0,0.111111111111111,-0.238336652517319,6.60429048538208,0.0,0.421280324459076,0.0,-0.0418598987162113,0.0,0.0,7.11111116409302,0.102062076330185,1.7399,41.6471977233887,0.0,3.23966932296753,0.0589255653321743,-30.8352317810059,0.0,0.0,0.0,2.0,-5.41569948196411,0.0,0.0,1.0,0.0,6.0,0.295822620391846,48.8575973510742,0.0,0.0,0.0912720337510109,0.0,1.0,0.0,87.7295913696289,9.0,8.36488056182861,5.41131544113159,15.9949169158936,40.0,0.0,3.03490781784058,21.5499305725098,0.0,0.135832577943802,64.9542388916016,2.08665704727173,289.010009765625,-0.38811782002449,243.903442382812,0.0,5.56312370300293,1.28197705745697,180.584030151367,4.90233945846558,0.731555283069611,15.4664459228516,0.0,4.16992521286011,11.8500003814697,6.69023466110229,0.417401641607285,0.845238327980042,0.580226838588715,0.0,4.30453062057495,1.29732978343964,1.0,0.129875838756561,0.0,310.832244873047,3.6421070098877,19.0,0.0536005049943924,9.0,2.59263896942139,2.23000001907349,0.0,4.52451086044312,0.0,0.0,0.284417122602463,0.5,1.80083346366882,1.0,0.864167451858521,0.0,0.0,0.0,1.25044357776642,0.0,1.0,0.0,0.16666667163372,0.451184451580048,1.34123075008392,0.400000005960464,0.0,0.0,0.0,0.235702261328697,1.41421353816986,0.0,0.0,0.0,1.0,0.0,20.2299995422363,0.0,0.0,1.0,1.0,88.0,0.0,0.0,1.11899995803833,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0320750139653683,0.0,0.0,9.0,0.0185185186564922,0.0,6.0,0.678093731403351,0.0,0.0,0.0,0.0,0.0,0.0,0.502054810523987,0.560102581977844,0.0429993942379951,9.77446937561035,6.24155426025391,9.33209228515625,0.0,0.0,1.0,0.0893566161394119,11.6641836166382,20.23,1.04044008255005,0.0,0.0,9.0,9.66418361663818,1.05473780632019,0.0,0.0,5.66418409347534,423.320892333984,6.0,0.0,0.0,1.04044008255005,0.0,0.0,451.376800537109,0.225324496626854,128.11701965332,0.0,533.544982910156,0.0,0.524178326129913,266.311309814453,1.0,0.0,1.0,0.0,409.581604003906,0.0430331490933895,30.5230274200439,0.0,192.192230224609,0.0,0.0,0.0,0.0800809487700462,0.0,0.0,-0.0296673346310854,0.0,0.0,0.0,-0.0110159926116467,20.8708362579346,5.0,0.0,0.000553774007130414,0.0,0.0,1.0,1.0,10.2890787124634,8.55612524901517e-05,0.0,0.0,0.0,1.0,6.0,3.0,0.0,1.0,0.0,0.748399972915649,0.0,0.0,0.0,69.0,0.0,40.0,4.0,1.0,112.086997032166,0.0,0.399440497159958,14.1069631576538,0.343092858791351,115.786415100098,0.266293674707413,0.0,-85.7272796630859,0.0,0.0,0.0,0.0,-15.0565814971924,0.0,5.0,0.0,37.0758,1.48964273929596,0.0,0.0
-InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,0.0,10.0,1.0,84.2917022705078,0.0,1.78918623924255,0.0,0.0,0.229034304618835,0.0,0.0,13.9591836734694,0.0,6.63520408163265,1.0,3.36596055514974,14.7364835739136,0.0,28.0,0.218251943588257,13.3375387191772,0.0,0.0,16.1034393310547,0.0,0.0,0.389558434486389,0.0,0.0,0.0,0.0952380952380952,-0.480995416641235,12.2020654678345,0.0,0.384267508983612,0.0,-0.0466480255126953,0.0,0.0,13.9591836929321,0.240950956940651,3.0987,119.007049560547,0.0,6.63520431518555,0.352613568305969,-146.940338134766,0.0,0.0,0.0,3.36596059799194,-14.2506055831909,0.0,0.0,0.0,0.0,19.0,0.499200284481049,92.7154693603516,0.0,0.0,0.205900654196739,0.0,2.0,1.0,186.485107421875,19.0,10.3322916030884,10.2063150405884,15.9949197769165,98.0,0.0,6.05005502700806,39.163516998291,0.0,0.167745992541313,230.256805419922,4.22307348251343,747.030029296875,-0.286612659692764,337.399261474609,0.0,16.2746410369873,2.93416380882263,416.593475341797,5.22161436080933,1.98358881473541,29.4449882507324,0.0,5.24792766571045,11.8500003814697,13.0791397094727,1.33353579044342,0.891273975372314,0.547767341136932,0.0,9.343337059021,1.43123507499695,0.0,0.616896688938141,0.0,459.997985839844,8.00826644897461,31.0,0.346557676792145,21.0,6.87450885772705,2.89000010490417,0.0,7.61818790435791,0.0,0.0,0.166679427027702,0.878658592700958,5.67401075363159,3.0,0.832253992557526,0.0,0.0,0.0,4.69510936737061,0.0,3.0,1.0,0.219821989536285,2.88429403305054,0.0,0.5,0.0,0.0,0.0,2.0200366973877,0.0,0.0,0.0,0.0,1.0,0.0,41.4599990844727,0.0,0.0,1.0,0.0,722.0,0.0,0.0,2.65599989891052,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.080686129629612,0.0,0.0,21.0,0.0878422856330872,0.0,12.0,0.610441565513611,0.0,0.0,0.0,0.0,0.0,0.0,0.753724157810211,2.37190794944763,0.0532735139131546,20.4944458007812,6.9664101600647,22.024450302124,0.0,0.0,2.0,0.14662978053093,29.6612949371338,41.46,2.31900024414062,0.0,0.0,21.0,30.7133178710938,3.74314045906067,0.0,0.0,24.7133178710938,1242.86437988281,12.0,0.0,0.0,5.22519826889038,0.0,0.0,1440.42468261719,0.353662729263306,122.085075378418,0.0,1940.42651367188,0.0,0.232068702578545,682.446105957031,1.0,0.0,0.0,2.0,1891.31286621094,0.0533698499202728,55.2279777526855,0.0,1431.74328613281,0.0,0.0,0.0,0.189789593219757,0.0,0.0,-0.0334065705537796,0.0,0.0,0.0,-0.104831598699093,90.2157669067383,14.0,0.0,0.0234450977295637,0.0,0.0,3.0,0.0,39.9210624694824,0.0376148112118244,0.0,0.0,0.0,4.50879764556885,12.0,2.0,0.0,2.0,2.0,1.54009997844696,0.0,0.0,0.0,329.0,0.0,98.0,9.0,0.0,236.188994407654,1.0,0.745965301990509,11.8169870376587,0.980601191520691,215.314193725586,1.0947870016098,0.0,-265.852630615234,0.0,0.0,0.0,0.0,-25.7829914093018,0.0,9.0,0.0,77.0847,2.79469156265259,0.0,0.0
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,1.0,14.0,4.0,100.696998596191,0.0,1.55893349647522,2.0,0.0,0.38298225402832,0.0,0.0,20.3136,0.0,10.2222222222222,2.0,6.68244575936884,31.8037605285645,0.0,33.0,0.14722740650177,4.02204656600952,0.0,0.0,11.4985065460205,0.0,0.0,0.363943547010422,0.0,0.0,0.0,0.24,-0.850738346576691,17.8406085968018,0.0,0.495176643133163,0.0,-0.0651529058814049,1.0,0.0,20.3136005401611,0.136082768440247,2.9532,183.069549560547,0.0,10.222222328186,0.348461717367172,-427.935302734375,0.0,2.0,0.0,6.68244552612305,-32.7729759216309,1.0,0.0,6.0,0.0,9.0,0.372201681137085,112.893730163574,0.0,0.0,0.145626917481422,0.0,6.0,2.0,319.94677734375,24.0,11.7244691848755,15.3626708984375,34.9688529968262,116.0,0.0,9.23006629943848,54.5802383422852,0.0,0.15917643904686,747.893432617188,7.09303569793701,1752.07995605469,-0.393923997879028,451.114410400391,0.0,21.2953948974609,4.89977693557739,1054.50512695312,3.98049855232239,3.43097805976868,30.0258045196533,0.0,5.58496236801147,11.8900003433228,17.5267333984375,2.27854037284851,0.672004699707031,0.412867307662964,0.0,11.4904022216797,1.28024566173553,2.0,1.42005097866058,0.0,596.342712402344,10.1321659088135,47.0,0.865180850028992,25.0,7.76786422729492,2.33999991416931,0.0,9.44903755187988,0.0,0.0,0.0937473028898239,1.58041763305664,5.99651432037354,6.0,0.840823590755463,0.0,0.0,0.0,4.55765247344971,0.333333343267441,6.0,1.59817707538605,0.232307806611061,2.96308016777039,2.4551637172699,0.5,0.0,0.0,0.0,2.03636264801025,3.82938742637634,0.0,0.0,0.0,3.0,0.0,114.540000915527,0.0,0.0,3.0,2.0,1525.0,0.0,0.0,0.679000020027161,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0535190440714359,0.0,0.0,25.0,0.141539007425308,0.0,12.0,0.636056423187256,0.0,0.0,1.0,0.0,0.0,0.0,1.48681747913361,4.0699028968811,0.042335394769907,40.8293952941895,0.781853675842285,32.2849731445312,0.0,0.0,6.0,0.0873811915516853,46.3916473388672,119.16,3.09129285812378,0.0,0.0,25.0,47.460319519043,4.48162126541138,0.0,0.0,48.7376441955566,1750.42810058594,6.0,0.0,0.0,5.8220682144165,0.0,0.0,1975.638671875,0.891886651515961,192.992385864258,0.0,2582.20556640625,0.0,0.168481737375259,1657.87976074219,1.0,0.0,2.0,2.0,2561.267578125,0.104443646967411,76.234619140625,0.0,2231.0625,0.0,0.0,0.0,0.514551281929016,0.0,0.0,-0.298069924116135,0.0,0.0,0.0,0.0763043835759163,208.432113647461,4.0,0.0,-0.0740996673703194,0.0,0.200000002980232,3.0,1.0,89.9438858032227,-0.0252956040203571,0.0,0.0,0.0,6.06963872909546,6.0,8.0,0.0,2.0,0.0,2.01740002632141,0.0,0.0,0.0,531.0,0.0,116.0,13.0,2.0,347.721994400024,0.0,1.62367284297943,5.94493103027344,2.15419459342957,258.122039794922,2.43075942993164,0.0,-603.374633789062,0.0,0.0,0.0,4.0,-46.2088165283203,0.0,3.0,0.0,97.4773,6.83263635635376,0.0,0.0
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,4.0,0.0,26.142599105835,0.0,0.541653692722321,0.0,0.0,0.417227268218994,0.0,0.0,7.0,0.0,2.34375,0.0,2.66666666666667,22.1088638305664,0.0,6.0,0.118141107261181,0.0,0.0,0.0,0.0,0.0,0.0,0.201028555631638,0.0,0.0,0.0,0.333333333333333,-0.175257787108421,5.89279794692993,0.0,0.496421247720718,0.0,-0.056281354278326,0.0,0.0,7.0,0.0,1.1021,22.68039894104,0.0,2.34375,0.0,-19.7728958129883,0.0,0.0,0.0,2.66666674613953,-6.34976243972778,0.0,0.0,0.0,0.0,4.0,0.298117309808731,69.5065689086914,0.0,0.0,0.313103824853897,0.0,2.0,0.0,90.1413803100586,7.0,5.07700490951538,4.89590072631836,30.973762512207,28.0,0.0,2.30964756011963,17.3171367645264,0.0,0.206932812929153,78.5857467651367,1.70556962490082,183.039993286133,-0.340440779924393,268.366149902344,0.0,4.37702751159668,0.995433986186981,233.96305847168,2.7684953212738,0.11185934394598,13.0311517715454,0.0,3.80735492706299,11.9965486526489,5.91421365737915,0.0,0.578347682952881,0.528659105300903,0.0,3.12132024765015,1.32319760322571,0.0,0.0,0.0,266.382965087891,2.87132024765015,16.0,0.0,6.0,1.91421353816986,1.35000002384186,0.0,2.89250826835632,0.0,0.0,0.359123289585114,1.20710682868958,0.25,3.0,0.793067157268524,0.0,0.0,0.25,0.0,0.908560276031494,3.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.3400001525879,0.0,0.0,0.0,0.0,44.0,0.5,0.0,-0.214000001549721,0.0,1.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.798971474170685,0.0,0.0,0.0,0.0,0.0,0.0,0.696547627449036,0.0145443603396416,0.0387959443032742,14.9738206863403,0.71220588684082,15.5487785339355,0.0,0.0,2.0,0.0919179171323776,14.4773626327515,45.34,1.70710682868958,0.0,0.0,6.0,7.32836771011353,1.0,0.0,0.0,1.0,111.335556030273,0.0,0.0,0.0,0.0,0.0,0.0,106.816329956055,0.381244421005249,200.842758178711,0.0,121.275115966797,0.0456663854420185,0.354584604501724,292.830322265625,1.0,0.0,0.0,0.0,81.895637512207,0.0,31.9354686737061,0.0,14.3390026092529,0.0,0.0,0.0,0.423558920621872,0.0,0.0,-0.336556941270828,0.0,0.0,0.0,0.242875069379807,19.7549266815186,0.0,0.0,-0.152551680803299,0.0,0.0,0.0,0.0,10.0100917816162,0.0344540998339653,1.0,0.0,1.0,0.0,0.0,7.0,0.0,0.0,0.0,-0.120600000023842,0.0,0.0,0.0,34.0,0.0,28.0,3.0,3.0,115.003998756409,1.0,0.538770139217377,5.62467908859253,0.248858496546745,67.5233917236328,0.0,0.0,-58.8672561645508,0.0,0.0,0.0,0.0,-18.904317855835,0.0,0.0,0.0,27.5485,2.45863604545593,0.0,0.0
-InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,0.0,8.0,5.0,27.5818004608154,0.0,,0.0,0.0,,0.0,0.0,12.4567474048443,0.0,5.10416666666667,0.0,3.02972651605232,13.8976564407349,0.0,21.0,,1.0,0.0,0.0,3.99735641479492,0.0,0.0,,0.0,0.0,0.0,0.117647058823529,,,0.0,,0.117851130664349,,0.0,0.0,12.4567470550537,0.20412415266037,0.3882,,0.0,5.10416650772095,0.446958005428314,,0.0,0.0,0.0,3.02972650527954,,2.0,0.0,2.0,0.0,8.0,,,0.0,0.0,0.277953714132309,0.0,2.0,3.0,,16.0,9.48600769042969,7.9040093421936,16.0169353485107,82.0,0.0,4.27371263504028,26.660343170166,0.0,,,3.02979969978333,385.089996337891,-0.331780552864075,,0.0,,1.90440988540649,,3.398029088974,1.25967276096344,,0.0,5.0,11.9989995956421,11.7067422866821,0.709517598152161,,,0.0,7.55855083465576,,1.0,0.373302936553955,0.0,,7.25475883483887,24.0,0.167927950620651,17.0,5.33819723129272,1.24000000953674,0.0,,0.0,0.0,,1.41068363189697,4.48048782348633,5.0,,0.0,0.0,0.0,3.06155180931091,0.0,4.0,1.5,0.25,2.23499155044556,0.0,0.5,0.536342144012451,0.0,0.0,1.18882620334625,0.0,0.0,0.0,0.0,4.0,0.0,,0.0,1.0,4.0,0.0,443.0,0.0,0.0,1.74699997901917,0.0,1.0,0.0,0.0,0.0340206921100616,0.0,0.0,5.0,0.0528985671699047,0.0,0.0,17.0,0.0679118558764458,0.0,11.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.246214434504509,,20.4833354949951,,20.2667827606201,2.0,0.0,2.0,,30.0068664550781,151.13,2.56341147422791,0.0,0.0,17.0,26.1480922698975,3.68636012077332,0.0,0.0,23.4019985198975,792.083618164062,5.0,0.0,0.0,4.55300283432007,0.0,0.0,919.382995605469,0.355182588100433,,1.0,1258.06823730469,0.0,,,1.0,0.0,0.0,2.0,1075.89733886719,0.0257944501936436,,0.0,895.183959960938,0.0,0.0,0.25,0.464304894208908,2.38110160827637,0.0,-0.300445646047592,0.0,0.28571429848671,0.0,0.0971638187766075,,0.0,0.0,0.115901544690132,0.0,0.5,2.0,3.0,,-0.267196416854858,0.666666686534882,0.0,0.0,3.95055055618286,5.0,2.0,0.0,0.0,0.0,-0.496199995279312,0.0,0.0,0.0,212.0,1.0,82.0,7.0,0.0,216.115996360779,2.0,0.555858373641968,,0.679596126079559,,0.654629647731781,0.0,,0.0,0.0,0.0,0.0,,0.0,2.0,0.0,51.1718,,0.0,0.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.0,2.0,0.0,24.172700881958,0.0,0.479520052671432,0.0,0.0,0.381421357393265,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,3.22320699691772,0.0,0.0,0.0446100309491158,0.0,0.0,0.0,0.0,0.0,0.0,0.807787954807281,0.0,0.0,0.0,0.0,-0.274219363927841,2.12397623062134,0.0,0.400000005960464,0.0,-0.0901385545730591,3.0,0.0,4.0,0.0,2.1425,68.2801284790039,0.0,1.33333337306976,0.0,-23.1790218353271,0.0,0.0,0.0,,-7.61916828155518,0.0,0.0,0.0,0.0,0.0,0.403893411159515,22.0140552520752,0.0,0.0,0.27433830499649,0.0,0.0,0.0,16.2471618652344,4.0,9.64176177978516,4.80909824371338,78.9185180664062,12.0,0.0,2.4432008266449,9.83679294586182,0.0,0.0757184252142906,5.51541566848755,3.31373596191406,4.03000020980835,-0.125714510679245,55.8829116821289,0.0,2.51166152954102,0.0,18.9705429077148,6.52099990844727,0.0,8.63898277282715,0.0,3.0,11.9998188018799,3.5773503780365,0.0,0.487032920122147,0.343090027570724,0.0,1.73205077648163,1.14698350429535,1.0,0.0,0.0,268.721710205078,1.73205077648163,5.0,0.0,3.0,0.0,1.24000000953674,0.0,0.834326267242432,0.0,1.0,0.710292398929596,0.577350258827209,0.0,0.0,0.924281597137451,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,2.41199994087219,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.192212015390396,0.0,0.0,0.0,0.0,0.0,0.0,0.0652501136064529,3.31604099273682,0.0297142062336206,62.6835975646973,15.6364164352417,12.5561504364014,0.0,0.0,0.0,0.225765258073807,47.9866561889648,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,228.361831665039,0.0,0.0,0.0,0.0,0.0,0.0,194.132553100586,1.4578629732132,-178.969955444336,0.0,135.155410766602,0.0,0.36738058924675,98.6959228515625,1.0,0.0,0.0,0.0,0.0,0.0,34.8454856872559,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.0,-0.0963552892208099,0.0,0.0,0.0,0.031750425696373,3.91255211830139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.46446228027344,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.82099997997284,0.0,0.0,0.0,9.0,0.0,12.0,1.0,0.0,162.820997238159,0.0,0.0,24.3019962310791,0.0,234.852874755859,0.0,0.0,-79.7253799438477,0.0,0.0,0.0,0.0,-26.2065029144287,0.0,0.0,0.0,24.421,0.810129880905151,0.0,0.0
-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.0,9.0,0.0,80.4264984130859,0.0,0.989218771457672,0.0,0.0,0.324676096439362,0.0,0.0,15.2702331961591,0.0,5.5,0.0,2.08284023668639,24.8848972320557,0.0,44.0,0.201359927654266,2.52726197242737,0.0,0.0,16.7302055358887,0.0,0.0,0.324212074279785,0.0,0.0,0.0,0.037037037037037,-0.620105445384979,13.4568071365356,0.0,0.379209518432617,0.29264360666275,-0.0790005251765251,0.0,0.0,15.2702331542969,0.661460280418396,2.2765,102.007423400879,0.0,5.5,1.16455733776093,-195.104888916016,0.0,2.0,0.0,2.08284020423889,-24.8560771942139,3.0,0.0,1.0,0.0,11.0,0.389468252658844,149.873916625977,0.0,0.0,0.277479946613312,0.0,1.0,0.0,212.624374389648,23.0,11.0983476638794,12.4051551818848,15.9999399185181,138.0,0.0,7.66728591918945,44.0671005249023,0.0,0.267192810773849,406.676788330078,6.22032785415649,1175.06005859375,-0.348673939704895,379.063293457031,0.0,11.889232635498,5.1489052772522,725.016845703125,4.87101793289185,4.142991065979,21.1959323883057,0.0,5.52356195449829,11.8999996185303,15.7148141860962,2.76151323318481,0.766487956047058,0.535787284374237,0.0,11.1858720779419,1.3044650554657,4.0,1.88165390491486,0.0,411.046569824219,10.5820302963257,37.0,1.29783916473389,27.0,9.92727088928223,2.67000007629395,0.0,8.09848499298096,0.0,0.0,0.145022705197334,1.71298611164093,9.53385257720947,5.0,0.732807219028473,0.0,0.0,0.0,7.65975141525269,0.0,6.0,0.0,0.563091933727264,6.33019351959229,0.908832609653473,0.444444447755814,0.0,0.0,0.0,5.1583833694458,2.4911732673645,0.0,0.0,0.0,0.0,0.0,71.0599975585938,0.0,0.0,0.0,0.0,999.0,1.51622176170349,0.0,0.456000000238419,0.0,0.800000011920929,0.0,4.0,0.162714943289757,0.0,0.0,3.0,0.263788491487503,0.0,0.0,27.0,0.357752442359924,0.0,11.0,0.675787925720215,0.0,0.0,0.0,0.0,0.0,0.0,1.29254829883575,1.34281742572784,0.0377877652645111,27.6468143463135,0.465198397636414,30.3209190368652,0.0,0.0,1.0,0.073510654270649,47.8661346435547,74.97,4.77183055877686,0.0,0.0,27.0,50.6418380737305,9.372727394104,0.0,0.0,53.1858177185059,1635.28662109375,6.0,0.0,0.0,13.8004693984985,0.0,0.0,2078.9736328125,0.797630667686462,197.206100463867,0.0,3283.14013671875,0.0,0.182227268815041,1072.8466796875,1.0,0.0,0.0,2.0,3314.45043945312,0.200447961688042,65.5089492797852,0.0,3050.47338867188,0.0,0.0,0.0,0.814444422721863,0.0,0.0,-0.39625871181488,0.0,0.0,0.0,0.155933603644371,96.1747512817383,6.0,0.0,-0.382040768861771,0.0,0.25,5.0,2.0,47.7162933349609,0.425308704376221,1.44741547107697,0.0,0.0,21.3672943115234,6.0,2.0,0.0,2.0,2.0,-1.15880000591278,3.0,0.0,0.0,371.0,0.0,138.0,8.0,1.0,300.180992126465,2.0,2.01895928382874,1.24551022052765,3.26357293128967,181.857192993164,3.96599912643433,0.0,-347.829833984375,0.0,0.0,0.0,2.0,-44.3130149841309,0.0,1.0,0.0,79.0695,4.36910390853882,0.0,0.0
-InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.0,9.0,4.0,81.9337005615234,0.0,2.1076123714447,0.0,0.0,0.297592878341675,0.0,0.0,17.4156378600823,0.0,5.75,0.0,2.07428571428571,27.405725479126,0.0,49.0,0.160443291068077,0.25,0.0,0.0,6.89236164093018,0.235702261328697,0.0,0.309534221887589,0.0,1.0,0.284517794847488,0.148148148148148,-0.836079716682434,13.5844039916992,0.0,0.40114814043045,0.206930264830589,-0.0886993482708931,0.0,0.0,17.4156379699707,1.08718776702881,-0.7562,99.8668823242188,0.0,5.75,2.27339005470276,-269.749420166016,0.0,0.0,0.0,2.19809699058533,-28.6176013946533,3.0,0.0,3.0,1.0,10.0,0.488087177276611,206.2470703125,0.0,0.0,0.275514304637909,0.0,4.0,1.0,222.769104003906,24.0,12.0779237747192,13.2510347366333,15.9989433288574,142.0,0.0,7.63234901428223,46.8122749328613,0.0,0.363104283809662,601.719360351562,6.44536304473877,1473.08996582031,-0.360628366470337,392.191833496094,0.0,18.2257881164551,5.30238199234009,1059.34533691406,4.43083429336548,4.19048261642456,32.0870590209961,0.0,5.58496236801147,11.9943437576294,17.3863868713379,3.11902236938477,0.665756344795227,0.476796090602875,0.0,11.3402767181396,1.36603140830994,3.0,2.11770963668823,0.0,361.763488769531,11.0792541503906,42.0,1.3911064863205,27.0,10.0579414367676,2.11999988555908,0.0,7.43417024612427,0.0,0.0,0.101959869265556,2.37026929855347,8.63603973388672,8.0,0.636895716190338,0.0,0.0,0.0680413842201233,7.38221883773804,0.142857149243355,8.0,0.0,0.983764111995697,5.94660329818726,0.854574024677277,0.444444447755814,0.333333343267441,0.0833333358168602,0.0,4.49699115753174,5.13514757156372,0.0,0.63245552778244,0.0,4.0,0.0,147.880004882812,0.16666667163372,0.0,2.0,1.0,1115.0,0.25,0.201184466481209,-0.252000004053116,0.0,0.800000011920929,0.0,2.0,0.143905058503151,0.0,0.0,9.0,0.58327841758728,0.0,0.0,27.0,0.980404198169708,1.0,0.0,0.690465748310089,0.0,0.0,0.0,1.0,0.0,0.0,1.86501002311707,1.79077923297882,0.0564902536571026,29.3122978210449,0.442497044801712,30.4879398345947,1.0,0.0,4.0,0.155149415135384,47.2551765441895,142.55,6.40712785720825,0.0,0.0,27.0,57.165340423584,11.5166835784912,0.0,0.0,56.5798225402832,1848.38940429688,0.0,0.0,0.0,18.1537322998047,0.0,0.0,2383.8544921875,1.10323464870453,216.373138427734,0.0,3744.2587890625,0.0304290316998959,0.133460089564323,1534.24743652344,1.0,0.0,1.0,7.0,4093.80590820312,0.352926284074783,82.4692230224609,0.0,3598.466796875,0.0,0.0303006786853075,0.125,0.850003778934479,0.28571429848671,1.0,-0.452351659536362,0.0,0.365148365497589,0.0,0.0671673864126205,131.167785644531,4.0,0.0,0.0280036497861147,0.0,0.458566069602966,0.0,3.0,54.2421684265137,-0.126031562685966,1.31556057929993,0.0,0.0,16.2191200256348,0.0,5.0,4.30178546905518,2.0,0.0,-1.33819997310638,1.0,0.0,0.0,356.0,0.0,142.0,8.0,2.0,316.187993049622,2.0,2.75357437133789,1.90799748897552,4.53292608261108,175.818710327148,6.02814149856567,0.0,-474.902099609375,0.0,0.0,0.0,2.0,-50.3821678161621,0.0,0.0,0.0,77.0717,4.04262208938599,0.0,0.0
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,12.0,0.0,48.2574996948242,0.0,0.938256084918976,10.0,0.0,0.223626285791397,0.0,0.0,14.0,0.0,11.0769230769231,1.0,11.0,27.8549671173096,0.0,12.0,0.280647128820419,13.1851243972778,0.0,0.0,0.0,0.0,8.0,0.163445338606834,0.0,0.0,0.0,0.769230769230769,-0.126463711261749,13.6286888122559,0.0,0.443761259317398,0.0,-0.0157722160220146,0.0,0.0,14.0,0.0,3.7403,49.4458541870117,0.0,11.0769233703613,0.0,-38.2580833435059,0.0,0.0,0.0,11.0,-4.77144622802734,0.0,0.0,2.0,0.0,3.0,0.618057370185852,0.0,0.0,0.0,0.173591181635857,0.0,10.0,0.0,253.076400756836,14.0,7.55788135528564,9.66663646697998,16.0168190002441,52.0,0.0,5.85312223434448,38.3650321960449,0.0,0.0,195.814559936523,3.93777942657471,1187.03002929688,-0.275304734706879,460.121978759766,0.0,7.22581768035889,2.47465872764587,356.013397216797,3.14517140388489,1.51533627510071,13.1373672485352,0.0,4.80735492706299,11.9989995956421,10.6484184265137,0.946504533290863,0.741032719612122,0.533485293388367,0.0,6.80806064605713,1.59530401229858,0.0,0.58089143037796,0.0,550.020202636719,4.77696895599365,38.0,0.348252266645432,13.0,3.24740028381348,2.33999991416931,0.0,9.6427001953125,0.0,0.0,0.0580920092761517,0.288675129413605,1.83080685138702,3.0,1.0,0.0,0.0,0.0,1.16957592964172,0.0909090936183929,3.0,0.0,0.0,0.738626778125763,3.81913924217224,0.5,1.0,0.0,0.0,0.459787994623184,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,435.0,0.0,0.0,4.48899984359741,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.836554646492004,0.0,0.0,0.0,0.0,0.0,0.0,0.647273242473602,5.07420682907104,0.0238852445036173,15.4944448471069,1.32880806922913,14.2458248138428,0.0,0.0,10.0,0.0688441917300224,14.0520219802856,32.67,0.492799282073975,0.0,0.0,13.0,12.9965543746948,0.348461717367172,0.0,0.0,10.6644620895386,615.350280761719,0.0,0.0,0.0,0.246399641036987,0.0,0.0,600.62890625,0.141421362757683,370.223724365234,0.0,588.972717285156,0.0,0.214513570070267,425.570983886719,1.0,0.0,0.0,0.0,529.642578125,0.0,21.8124046325684,0.0,458.259735107422,0.0,0.0,0.0,0.0618683211505413,0.0,1.0,-0.0366798937320709,0.0,0.0,0.0,0.0339780114591122,82.4977645874023,0.0,0.0,-0.0256960652768612,0.0,0.0,0.0,8.0,41.2952537536621,-0.00233474373817444,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,-2.2525999546051,0.0,0.0,0.0,237.0,0.0,52.0,11.0,2.0,176.133996009827,1.0,0.157735019922256,0.037907674908638,0.111535504460335,89.8982467651367,0.0788675099611282,0.0,-69.5575942993164,0.0,0.0,0.0,9.0,-8.67503833770752,0.0,0.0,0.0,61.035,3.04773306846619,0.0,0.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,2.0,0.0,21.364200592041,0.0,0.450002431869507,0.0,0.0,0.39127242565155,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,2.35320711135864,0.0,0.0,0.0434707663953304,0.0,0.0,0.0,0.0,0.0,0.0,0.811050951480865,0.0,0.0,0.0,0.0,-0.292296975851059,2.06961226463318,0.0,0.399982690811157,0.0,-0.0974323302507401,3.0,0.0,4.0,0.0,1.9864,65.9949340820312,0.0,1.33333337306976,0.0,-23.7841053009033,0.0,0.0,0.0,,-7.92803478240967,0.0,0.0,0.0,0.0,0.0,0.385363727807999,20.6932125091553,0.0,0.0,0.286561369895935,0.0,0.0,0.0,15.3747186660767,4.0,8.48476219177246,3.97903060913086,34.9710578918457,12.0,0.0,1.96396100521088,8.96679306030273,0.0,0.0725431963801384,5.54093885421753,2.22692251205444,4.03000020980835,-0.14991594851017,53.8984069824219,0.0,2.49706029891968,0.0,19.4246025085449,5.93843698501587,0.0,8.75382328033447,0.0,3.0,11.9994735717773,3.5773503780365,0.0,0.623540103435516,0.400001734495163,0.0,1.73205077648163,1.18534815311432,1.0,0.0,0.0,264.560455322266,1.73205077648163,5.0,0.0,3.0,0.0,1.24000000953674,0.0,0.809827566146851,0.0,0.0,0.712559044361115,0.577350258827209,0.0,0.0,0.927456796169281,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,2.07399988174438,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.188949048519135,0.0,0.0,0.0,0.0,0.0,0.0,0.0680958852171898,2.6153359413147,0.0306878555566072,27.1382598876953,14.745135307312,8.85521221160889,0.0,0.0,0.0,0.217433214187622,26.1382598876953,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,177.885971069336,0.0,0.0,0.0,0.0,0.0,0.0,151.20263671875,0.841697573661804,-177.456848144531,0.0,105.975578308105,0.0,0.333333343267441,102.80339050293,1.0,0.0,0.0,0.0,0.0,0.0,36.5467529296875,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.0,-0.109680347144604,0.0,0.0,0.0,0.0365601144731045,3.74932885169983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.38461232185364,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.6172000169754,0.0,0.0,0.0,9.0,0.0,12.0,1.0,0.0,118.369997024536,0.0,0.0,22.7199974060059,0.0,231.355255126953,0.0,0.0,-83.3787841796875,0.0,0.0,0.0,0.0,-27.7929286956787,0.0,0.0,0.0,21.347,0.809782207012177,0.0,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,3.0,2.0,24.4801998138428,0.0,0.806867122650146,0.0,0.0,0.244505882263184,0.0,0.0,4.16666666666667,0.0,1.63265306122449,0.0,0.979591836734694,12.2520704269409,0.0,2.0,0.173206269741058,1.0,0.0,0.0,1.0,0.0,0.0,0.157739534974098,0.0,0.0,0.0,0.0,-0.100554779171944,4.21959447860718,0.0,0.612549304962158,0.144337564706802,-0.0260570757091045,0.0,0.0,4.16666650772095,0.144337564706802,0.7181,15.0968236923218,0.0,1.63265311717987,0.0,-9.62382507324219,0.0,0.0,0.0,0.979591846466064,-2.49385213851929,1.0,0.0,4.0,0.0,0.0,0.450028419494629,23.7975635528564,0.0,0.0,0.0551623143255711,0.0,0.0,2.0,80.610466003418,6.0,7.11350584030151,3.99156379699707,14.0082683563232,26.0,0.0,2.36180734634399,15.9079303741455,0.0,0.076923668384552,51.387035369873,1.62993609905243,226.020004272461,-0.330045133829117,260.566711425781,0.0,4.23424530029297,1.02604758739471,166.104370117188,5.49149465560913,0.649519026279449,13.6868495941162,0.0,3.58496260643005,11.9946517944336,4.40577745437622,0.144337564706802,0.598579823970795,0.546312093734741,0.0,2.8938467502594,1.60888981819153,1.0,0.0,0.0,285.568389892578,2.38962864875793,16.0,0.0,6.0,1.64384686946869,1.67999994754791,0.0,2.38101196289062,0.0,0.0,0.193905726075172,0.288675129413605,1.12993609905243,1.0,0.923076331615448,0.0,0.0,0.0,0.288675129413605,0.0,1.0,0.5,0.0,0.0,0.666666686534882,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,25.7800006866455,0.0,0.0,1.0,0.0,26.0,0.0,0.0,-0.174999997019768,0.0,0.5,0.0,0.0,0.0721687823534012,0.0,0.0,2.0,0.0721687823534012,0.0,0.0,6.0,0.0,0.0,5.0,0.842260479927063,0.0,0.0,0.0,0.0,0.0,0.0,0.536918759346008,0.118542492389679,0.0442416183650494,6.71997594833374,4.43972778320312,6.66474103927612,0.0,0.0,0.0,0.191219091415405,8.02472877502441,28.68,0.40824830532074,0.0,0.0,6.0,2.0,0.433012694120407,0.0,0.0,0.0,240.728927612305,0.0,0.0,0.0,0.0,0.0,0.0,249.101669311523,0.144337564706802,211.767456054688,0.0,279.905395507812,0.0,0.471505552530289,197.212600708008,1.0,0.0,0.0,0.0,68.8050308227539,0.0,21.7480220794678,0.0,0.0,0.0,0.0,0.0,0.126900359988213,0.0,0.0,-0.0846203714609146,0.0,0.0,0.0,0.0128357857465744,11.4118309020996,0.0,0.0,0.00833440199494362,0.0,0.0,0.0,0.0,5.21014499664307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.344300001859665,0.0,0.0,0.0,29.0,0.0,26.0,2.0,1.0,76.0579986572266,0.0,0.20412415266037,4.8187837600708,0.216506347060204,48.799243927002,0.0,0.0,-31.1082248687744,0.0,0.0,0.0,2.0,-8.06117248535156,0.0,0.0,0.0,23.3247,1.03171575069427,0.0,0.0
-InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,27.0,8.0,227.668395996094,0.0,0.891290247440338,0.0,0.0,0.0648581758141518,0.0,0.0,49.4343195266272,0.0,19.076893502499,2.0,11.0048209366391,62.2617950439453,0.0,114.0,0.442407965660095,9.36526298522949,0.0,0.0,37.7282447814941,0.0,0.0,0.522074639797211,0.0,0.0,0.0,0.169230769230769,-2.99511432647705,74.7024612426758,0.0,0.440437465906143,0.0,-0.0989663079380989,0.0,0.0,49.4343185424805,0.33791571855545,5.7676,938.286804199219,0.0,19.0768928527832,0.897162735462189,-5382.90087890625,4.0,0.0,0.0,11.0048208236694,-177.864959716797,0.0,4.0,0.0,0.0,58.0,0.202049076557159,367.011932373047,0.0,0.0,0.30017551779747,8.0,11.0,2.0,858.940490722656,60.0,12.9455842971802,32.1336059570312,31.9750823974609,334.0,0.0,19.4122619628906,109.542205810547,0.0,0.273765474557877,4927.69580078125,15.6637554168701,5109.259765625,-0.375984042882919,640.710144042969,0.0,99.0861740112305,10.6432332992554,3675.71948242188,5.21805763244629,7.37206745147705,73.9114227294922,0.0,6.90689039230347,11.9961042404175,44.2749290466309,5.23520517349243,0.923993945121765,0.535296738147736,0.0,27.8261032104492,1.17778325080872,0.0,3.30561685562134,0.0,973.595153808594,29.3182983398438,88.0,2.21138381958008,65.0,22.0939540863037,2.33999991416931,0.0,68.9661026000977,0.0,0.0,0.0517889857292175,8.67250442504883,18.5755004882812,18.0,0.726234495639801,0.0,0.0,1.15470051765442,15.7927083969116,0.111111111938953,22.0,1.29482793807983,2.47303819656372,11.3822622299194,3.17064237594604,0.481481492519379,0.0,0.524377405643463,0.0,9.72194004058838,5.05966854095459,0.0,0.0,0.0,4.0,0.0,404.420013427734,0.0,0.0,6.0,0.0,18484.0,0.142857149243355,0.0,-2.9300000667572,0.0,0.928571403026581,0.0,2.0,0.0,0.0,0.0,20.0,0.125863581895828,0.0,0.0,65.0,0.273863315582275,2.0,24.0,0.477925360202789,0.0,0.0,0.0,0.0,0.0,0.0,2.74183225631714,19.7260341644287,0.0551328025758266,99.0624465942383,0.0104127936065197,106.065574645996,0.0,3.0,11.0,0.0119312033057213,133.952713012695,415.74,14.3786478042603,0.0,0.0,65.0,148.746276855469,21.7000999450684,0.0,0.0,164.513732910156,5283.80859375,24.0,0.0,0.0,32.5541152954102,0.0,0.0,6368.69580078125,2.8212103843689,-59.1868362426758,0.0,9619.6357421875,0.129261121153831,0.0604786351323128,7690.99072265625,1.0,0.0,4.0,6.0,10575.486328125,0.536275088787079,206.586364746094,0.0,10090.6982421875,0.0,0.0402007550001144,0.0476190485060215,1.54294872283936,0.868474066257477,0.0,-0.630253970623016,0.0,0.0,0.0,-0.0371072590351105,772.455322265625,26.0,0.0,-0.122197970747948,0.0,8.25507259368896,14.0,0.0,399.932464599609,-0.0319770239293575,2.41305565834045,0.0,0.0,0.0,24.0,3.0,0.0,6.0,2.0,-4.44140005111694,0.0,0.0,0.0,2704.0,0.0,334.0,26.0,2.0,876.667987823486,10.0,4.83128023147583,0.730281889438629,6.02508497238159,699.89697265625,7.38324213027954,0.0,-4015.27124023438,0.0,0.0,0.0,0.0,-132.674942016602,0.0,10.0,0.0,208.9188,4.84506511688232,0.0,0.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,6.0,5.0,0.0,54.0810012817383,0.0,0.903157353401184,0.0,0.0,0.396150320768356,0.0,0.0,10.0833333333333,0.0,3.39506172839506,0.0,1.5625,9.07924175262451,0.0,21.0,0.0730067640542984,0.0,0.0,0.0,0.0,0.0,0.0,0.817620098590851,0.0,0.0,0.0,0.0,-0.811379194259644,5.2153172492981,0.0,0.464689671993256,0.0,-0.135229870676994,6.0,0.0,10.0833330154419,0.0370370373129845,3.6444,114.71044921875,0.0,3.3950617313385,0.222222223877907,-113.834861755371,0.0,0.0,0.0,1.5625,-18.9724769592285,0.0,0.0,0.0,0.0,0.0,0.348887145519257,0.0,0.0,0.0,0.146525427699089,0.0,0.0,0.0,25.5875282287598,12.0,11.6940746307373,10.2674617767334,34.9739570617676,60.0,0.0,5.92792224884033,27.6407585144043,0.0,0.0,25.3922176361084,5.69027423858643,192.059997558594,-0.204267740249634,68.3128814697266,0.0,1.48307371139526,5.8567099571228,67.7914505004883,7.54407739639282,3.38137316703796,3.95946979522705,0.0,4.58496236801147,11.9985628128052,9.46410179138184,1.95223665237427,0.532800793647766,0.410210639238358,0.0,5.46410179138184,1.22378742694855,6.0,0.998824298381805,0.0,374.563720703125,5.154700756073,18.0,0.28571429848671,12.0,4.97606754302979,1.46000003814697,0.0,2.24611020088196,0.0,0.0,0.108260042965412,1.15470051765442,2.87293410301208,0.0,1.0,0.0,0.0,0.0,1.65868926048279,0.0,0.0,0.0,0.666666686534882,0.829344630241394,0.0,0.200000002980232,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,174.0,0.0,0.0,3.83400011062622,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0370370373129845,0.0,0.0,12.0,0.251976311206818,0.0,0.0,0.182379886507988,0.0,0.0,0.0,0.0,0.0,0.0,0.180987775325775,17.3339004516602,0.0105708846822381,58.2765197753906,0.0,23.7104244232178,0.0,0.0,0.0,0.173174008727074,41.4208488464355,0.0,3.64273452758789,0.0,0.0,12.0,90.6973724365234,4.97606754302979,0.0,0.0,69.986946105957,1161.49096679688,0.0,0.0,0.0,7.01965713500977,0.0,0.0,1349.00231933594,1.30930733680725,-237.937942504883,0.0,1878.3134765625,0.0,0.16666667163372,371.704650878906,1.0,0.0,0.0,0.0,1810.26770019531,0.857142865657806,54.6116714477539,0.0,871.111022949219,0.0,0.0,0.0,0.298728197813034,0.0,0.0,3.46944695195361e-18,0.0,0.0,0.0,-0.149364098906517,17.9416198730469,0.0,0.0,-0.0746820494532585,0.0,0.0,0.0,6.0,8.53513336181641,-3.46944695195361e-18,0.0,0.0,0.0,9.12546539306641,0.0,0.0,0.0,0.0,0.0,4.16340017318726,0.0,0.0,0.0,102.0,0.0,60.0,4.0,0.0,284.783992767334,0.0,4.48108768463135,8.7852897644043,6.42127370834351,306.250823974609,9.34938430786133,0.0,-303.913208007812,0.0,0.0,0.0,0.0,-50.6522026062012,0.0,0.0,0.0,57.846,2.06604957580566,0.0,0.0
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,,5.0,0.0,35.2994003295898,0.0,0.607934594154358,0.0,0.0,0.400857597589493,,,6.125,0.0,3.11111111111111,1.0,1.8,12.6436557769775,,7.0,0.100580886006355,3.30192732810974,0.0,,0.0,0.0,0.0,0.291107505559921,0.0,0.0,0.0,0.125,-0.130975499749184,4.6160135269165,,0.421312183141708,0.0,-0.0421014651656151,0.0,,6.125,0.102062076330185,0.6545,30.6789970397949,0.0,3.11111116409302,0.0721687823534012,-13.8031368255615,0.0,0.0,0.0,1.79999995231628,-4.43695449829102,1.0,,4.0,0.0,3.0,0.375526249408722,0.0,0.0,0.0,0.121190242469311,0.0,1.0,0.0,74.7081680297852,8.0,8.45062732696533,5.35584735870361,31.9720706939697,34.0,,3.7470805644989,18.2763442993164,0.0,0.0,33.6128044128418,2.87243008613586,200.039993286133,-0.16166678071022,230.130523681641,,2.89830040931702,2.04544568061829,103.540641784668,3.32324814796448,1.51918494701385,8.92790508270264,0.0,4.0,11.8999996185303,5.81999111175537,1.09478890895844,0.543738782405853,0.578280091285706,,3.9318516254425,1.37511849403381,0.0,0.193185165524483,,324.633911132812,2.91228413581848,16.0,0.0500000007450581,8.0,2.30209517478943,1.46000003814697,0.0,2.15771484375,0.0,,0.101787149906158,0.20412415266037,1.59538793563843,4.0,1.0,0.0,0.0,0.0,1.10517168045044,0.0,4.0,0.0,0.0,0.348461717367172,0.0,0.400000005960464,1.0,0.0,0.0,0.144337564706802,0.0,,0.0,,0.0,0.0,57.9700012207031,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.714999973773956,,0.666666686534882,0.0,0.0,0.0,0.0,,1.0,0.136930644512177,0.0,,8.0,0.0612372420728207,0.0,0.0,0.708892464637756,0.0,0.0,1.0,0.0,0.0,,0.31894588470459,0.273738235235214,0.0275014545768499,15.6221981048584,2.06034231185913,12.585394859314,0.0,0.0,1.0,0.131701216101646,13.5577774047852,57.97,0.492799282073975,0.0,0.0,8.0,10.1100187301636,0.594861328601837,,,5.77764797210693,418.847747802734,0.0,,0.0,0.492799282073975,,0.0,436.269897460938,0.100000001490116,135.627166748047,0.0,484.657897949219,0.0,0.358532518148422,146.059722900391,1.0,0.0,0.0,0.0,328.240112304688,0.0,22.5954685211182,0.0,97.3266677856445,,0.0,0.0,0.0928518250584602,0.0,1.0,-0.0431623421609402,0.0,0.0,0.0,-0.00900765787810087,13.4724349975586,0.0,0.0,0.0120705673471093,,0.0,0.0,0.0,6.42920732498169,-0.0241726636886597,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.52319997549057,0.0,0.0,0.0,60.0,0.0,34.0,4.0,0.0,124.123999595642,1.0,0.182246178388596,1.19324088096619,0.280940115451813,94.5033721923828,0.315659642219543,,-42.5190849304199,0.0,0.0,0.0,4.0,-13.6675634384155,,0.0,0.0,32.4732,1.85036396980286,0.0,0.0
-InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,29.0,3.0,215.361694335938,0.0,3.58880996704102,0.0,0.0,0.122451536357403,0.0,0.0,43.575409365125,0.0,18.092665067542,3.0,10.9936224489796,57.0782089233398,0.0,94.0,0.362588912248611,19.22975730896,0.0,0.0,40.2944183349609,0.0,0.0,0.516126334667206,0.0,0.0,0.0,0.169491525423729,-2.00830912590027,59.0621719360352,0.0,0.489900588989258,0.0,-0.0740541964769363,0.0,0.0,43.5754089355469,0.413860529661179,9.9246,736.028381347656,0.0,18.0926647186279,0.846838653087616,-2863.97436523438,2.0,0.0,0.0,10.9936227798462,-105.605911254883,0.0,3.0,3.0,0.0,51.0,0.488879024982452,133.092987060547,0.0,0.0,0.302706837654114,6.0,10.0,1.0,690.034057617188,54.0,13.3356523513794,29.9956893920898,31.9740791320801,296.0,0.0,18.2410659790039,106.243789672852,0.0,0.111451491713524,2685.0048828125,14.6299867630005,5059.169921875,-0.286956012248993,577.83154296875,0.0,43.6186332702637,9.90606212615967,2248.41162109375,5.56814384460449,6.68479299545288,36.5260543823242,0.0,6.75488758087158,11.8500003814697,39.0010604858398,4.94550085067749,0.820263922214508,0.541537046432495,0.0,25.3850173950195,1.52031660079956,0.0,2.9638843536377,0.0,1061.08557128906,25.87473487854,84.0,1.63562417030334,59.0,19.8502044677734,3.66000008583069,0.0,48.2411079406738,0.0,0.0,0.0776234716176987,6.67361116409302,15.802526473999,12.0,0.888548493385315,0.0,0.0,0.781474411487579,13.6181535720825,0.234268993139267,14.0,1.29482793807983,1.69048857688904,10.1518077850342,6.36754894256592,0.482758611440659,0.0,0.364250779151917,0.0,6.96119689941406,5.8851318359375,0.0,0.0,0.0,1.0,0.0,243.429992675781,0.0,0.0,3.0,0.0,15558.0,0.0,0.0,1.63100004196167,0.0,0.933333337306976,0.0,1.0,0.0,0.0,0.0,13.0,0.145334750413895,0.0,0.0,59.0,0.269423484802246,0.0,30.0,0.483873665332794,0.0,0.0,0.0,0.0,0.0,0.0,1.88281011581421,6.46023893356323,0.0305867623537779,81.5679016113281,0.0780356228351593,89.0658493041992,0.0,1.0,10.0,0.0607632584869862,113.970138549805,249.09,11.4211730957031,0.0,0.0,59.0,120.709259033203,15.9002923965454,0.0,0.0,123.27668762207,4515.97607421875,30.0,0.0,0.0,22.8998527526855,0.0,0.0,5351.654296875,2.44233775138855,-38.5154495239258,0.0,7820.77294921875,0.094130240380764,0.0736392587423325,4646.69140625,1.0,0.0,2.0,2.0,8203.173828125,0.401662617921829,124.959991455078,0.0,7567.369140625,0.0,0.0299336053431034,0.0,0.904663622379303,0.0,0.0,-0.420519858598709,0.0,0.0,0.0,0.0574276857078075,1859.14416503906,27.0,0.0,0.0667069405317307,0.0,4.263108253479,14.0,0.0,547.975280761719,-0.0635540559887886,0.708947658538818,0.0,0.0,17.0322761535645,30.0,4.0,0.0,7.0,2.0,2.54169988632202,0.0,0.0,0.0,2639.0,0.0,296.0,28.0,3.0,756.625988006592,7.0,4.13205909729004,2.58370399475098,4.94287729263306,616.347045898438,6.25816869735718,0.0,-2398.27978515625,0.0,0.0,0.0,0.0,-88.4339370727539,0.0,16.0,0.0,197.6645,7.23225355148315,0.0,0.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,4.0,3.0,0.0,30.9454002380371,0.0,4.73488248609044e-10,2.0,0.0,0.431940317153931,0.0,0.0,6.0,0.0,2.22222222222222,0.0,3.0,1.67999994754791,0.0,4.0,0.176044747233391,0.0,0.0,0.0,0.0,0.0,0.0,0.958716094493866,0.0,0.0,0.0,0.0,-0.406027644872665,3.10321760177612,0.0,0.666666686534882,0.0,-0.101506911218166,4.0,0.0,6.0,0.0,3.0682,69.7170562744141,0.0,2.22222232818604,0.0,-29.5259990692139,0.0,2.0,0.0,3.0,-7.38149976730347,0.0,0.0,0.0,0.0,2.0,0.762228667736053,11.1328229904175,0.0,0.0,0.246189966797829,0.0,0.0,0.0,3.00213217735291,6.0,9.79723739624023,5.53557348251343,34.9720077514648,22.0,0.0,2.51778674125671,12.2399997711182,0.0,0.041283905506134,1.27143847942352,2.41960763931274,5.03999996185303,-0.140288695693016,11.1328229904175,0.0,0.635719239711761,1.28571426868439,4.71488237380981,6.75458335876465,0.0,2.35744118690491,0.0,3.58496260643005,11.998706817627,5.154700756073,0.0,0.594177007675171,0.783337414264679,0.0,2.64273452758789,2.21223258972168,0.0,0.0,0.0,258.532135009766,2.48803377151489,6.0,0.0,5.0,1.33333337306976,1.24000000953674,0.0,1.76281273365021,0.0,0.0,0.5,0.666666686534882,0.0,0.0,0.958716094493866,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,3.02600002288818,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.041283905506134,0.0,0.0,0.0,0.0,0.0,0.0,0.0174842234700918,5.89906930923462,0.00874211173504591,36.8510131835938,2.35864877700806,12.8069496154785,0.0,0.0,0.0,1.52579782142226e-10,29.2324562072754,0.0,1.33333337306976,0.0,0.0,5.0,34.8510131835938,0.0,0.0,0.0,0.0,374.542022705078,0.0,0.0,0.0,0.0,0.0,0.0,360.666381835938,0.642857134342194,-247.399307250977,0.0,356.131713867188,0.0,0.25,114.20630645752,1.0,0.0,0.0,2.0,182.736328125,0.413265317678452,29.730297088623,0.0,0.0,0.0,0.0,0.0,0.134521722793579,0.0,0.0,-0.0448405742645264,0.0,0.0,0.0,-0.0672608613967896,5.46610021591187,0.0,0.0,0.0448405742645264,0.0,0.0,0.0,0.0,2.36288285255432,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,2.42880010604858,0.0,0.0,0.0,24.0,0.0,22.0,2.0,0.0,165.833995819092,0.0,1.4578629732132,16.0765762329102,0.0,258.532135009766,0.0,0.0,-109.491424560547,0.0,0.0,0.0,0.0,-27.3728561401367,0.0,0.0,0.0,30.438,1.34040486812592,0.0,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,,4.0,0.0,28.6380996704102,0.0,0.700938642024994,2.0,0.0,0.227512463927269,,,7.0,0.0,4.16666666666667,1.0,2.66666666666667,12.55006980896,,6.0,0.227690771222115,0.5,0.0,,0.0,0.0,0.0,0.179799735546112,0.0,0.0,0.0,0.5,-0.0708853974938393,5.17044115066528,,0.295425087213516,0.0,-0.0199935827404261,0.0,,7.0,0.0,1.0096,19.8920021057129,0.0,4.16666650772095,0.0,-7.84235048294067,0.0,0.0,0.0,2.66666674613953,-2.21197438240051,0.0,0.0,4.0,0.0,3.0,0.466545343399048,0.0,0.0,0.0,0.173698246479034,0.0,3.0,0.0,90.7422103881836,7.0,6.89650535583496,4.71688890457153,16.0168151855469,24.0,,2.42924332618713,16.7099304199219,0.0,0.0,35.7747917175293,1.22055470943451,214.029998779297,-0.275216341018677,272.812744140625,,2.77008867263794,0.845526337623596,107.555442810059,3.14579558372498,0.339076846837997,8.32815742492676,0.0,3.80735492706299,11.9989995956421,5.69867038726807,0.0,0.704412162303925,0.551688075065613,,3.34606528282166,1.31365847587585,0.0,0.0,,332.617218017578,2.09077024459839,17.0,0.0,6.0,1.73205077648163,1.57000005245209,0.0,3.29316282272339,0.0,,0.113325379788876,0.20412415266037,0.866025388240814,3.0,1.0,0.0,0.0,0.0,0.0,0.25,3.0,0.0,0.0,0.0,2.30940103530884,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,48.0,0.0,0.0,0.570999979972839,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,6.0,0.0,0.0,0.0,0.820200264453888,0.0,0.0,0.0,0.0,0.0,,0.32336100935936,0.349990546703339,0.0250382646918297,8.49444484710693,2.56465029716492,7.24582433700562,0.0,0.0,3.0,0.135566502809525,7.21820688247681,32.67,0.61237245798111,0.0,0.0,6.0,6.99655437469482,0.61237245798111,,,3.66418385505676,213.901000976562,0.0,,0.0,0.0,,0.0,201.253967285156,0.100000001490116,213.008239746094,0.0,194.227340698242,0.0,0.414612054824829,131.133148193359,1.0,0.0,0.0,0.0,154.646636962891,0.0,14.978367805481,0.0,58.4854698181152,,0.0,0.0,0.0585289783775806,0.0,1.0,-0.0320381671190262,0.0,0.0,0.0,0.0282179713249207,14.8925180435181,0.0,0.0,-0.0203725434839725,,0.0,0.0,0.0,7.00672578811646,-0.00507174944505095,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.591600000858307,0.0,0.0,0.0,36.0,0.0,24.0,3.0,2.0,92.0569982528687,1.0,0.240824833512306,0.354128658771515,0.181649655103683,59.8044853210449,0.0,,-23.5777053833008,0.0,0.0,0.0,2.0,-6.65020990371704,,0.0,0.0,28.716,1.17633986473083,0.0,0.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,6.0,0.0,38.7957992553711,0.0,0.932610154151917,2.0,0.0,0.293334871530533,0.0,0.0,10.0833333333333,0.0,4.296875,0.0,3.515625,22.0108985900879,0.0,13.0,0.198630422353745,0.0,0.0,0.0,2.30940103530884,0.0,0.0,0.180482730269432,0.0,0.0,0.0,0.166666666666667,-0.230118870735168,8.5961799621582,0.0,0.421088218688965,0.0,-0.0446017757058144,0.0,0.0,10.0833330154419,0.0680413842201233,1.047,33.8987426757812,0.0,4.296875,0.184195280075073,-43.2215347290039,0.0,1.0,0.0,3.515625,-8.37722301483154,1.0,0.0,5.0,0.0,3.0,0.426811754703522,74.5704803466797,0.0,0.0,0.260687798261642,0.0,2.0,0.0,153.923904418945,12.0,7.69288969039917,7.57215070724487,15.9989643096924,56.0,0.0,4.05795669555664,26.6231021881104,0.0,0.172065168619156,196.255874633789,2.92510581016541,544.039978027344,-0.349194437265396,355.166564941406,0.0,6.72135543823242,1.58915197849274,452.844085693359,3.8557140827179,1.2160941362381,15.5089673995972,0.0,4.58496236801147,11.9967775344849,9.13782787322998,0.584344267845154,0.773905038833618,0.447836130857468,0.0,5.57538747787476,1.29573607444763,3.0,0.368961304426193,0.0,358.814605712891,5.41302490234375,26.0,0.0523368380963802,12.0,3.0808801651001,1.89999997615814,0.0,5.14201068878174,0.0,0.0,0.204412758350372,1.18972265720367,2.97274971008301,4.0,0.827934861183167,0.0,0.0,0.0,1.64266431331635,0.57235711812973,4.0,0.0,0.0,1.33633148670197,0.944940805435181,0.5,0.0,0.0,0.0,0.291257828474045,4.44007921218872,0.0,0.0,0.0,0.0,0.0,44.7599983215332,0.0,0.0,0.0,0.0,202.0,1.19055080413818,0.0,1.24000000953674,0.0,1.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0226804614067078,0.0,0.0,12.0,0.0546201802790165,0.0,0.0,0.819517254829407,0.0,0.0,0.0,0.0,0.0,0.0,1.04489994049072,0.00504099996760488,0.035785648971796,15.0978765487671,1.87712359428406,14.3246440887451,0.0,0.0,2.0,0.108491227030754,20.9801425933838,44.76,1.25592231750488,0.0,0.0,12.0,14.9925518035889,2.40841889381409,0.0,0.0,15.2093982696533,479.616424560547,0.0,0.0,0.0,2.43677186965942,0.0,0.0,520.124084472656,0.414266437292099,276.948059082031,0.0,660.572082519531,0.0,0.273766398429871,552.574157714844,1.0,0.0,0.0,1.0,558.152465820312,0.0,34.8387107849121,0.0,429.277130126953,0.0,0.0,0.0,0.582213878631592,0.0,0.0,-0.398548871278763,0.0,0.0,0.0,0.249255999922752,40.8013038635254,0.0,0.0,-0.252439826726913,0.0,0.0,0.0,2.0,20.1130084991455,0.194190248847008,0.825481832027435,0.0,0.0,2.38110160827637,0.0,4.0,0.0,0.0,0.0,-0.0710000023245811,0.0,0.0,0.0,114.0,0.0,56.0,5.0,3.0,160.083995819092,1.0,0.464261829853058,2.47150826454163,0.732688903808594,78.2185211181641,0.645101487636566,0.0,-99.730094909668,0.0,0.0,0.0,1.0,-19.3297443389893,0.0,0.0,0.0,41.265,2.52155923843384,0.0,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,5.0,1.0,43.0695991516113,0.0,0.16421914100647,0.0,0.0,0.291220605373383,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,1.70414201183432,11.3652772903442,0.0,10.0,0.26476326584816,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.223924398422241,0.0,0.0,0.0,0.0,-0.138750270009041,7.32193899154663,0.0,0.458141148090363,0.0,-0.0243367701768875,0.0,0.0,7.11111116409302,0.0680413842201233,1.8856,26.2622547149658,0.0,2.72222232818604,0.20412415266037,-16.2728805541992,0.0,0.0,0.0,1.70414197444916,-2.85425996780396,0.0,0.0,2.0,0.0,7.0,0.213093265891075,18.3488655090332,0.0,0.0,0.139932289719582,0.0,0.0,0.0,91.0195388793945,9.0,8.31507873535156,5.80940103530884,14.0030784606934,42.0,0.0,3.02670907974243,22.5147228240967,0.0,0.0535789132118225,56.3984336853027,2.36004233360291,328.010009765625,-0.302245378494263,265.778167724609,0.0,4.8637490272522,1.43473982810974,164.684127807617,5.87873315811157,0.759900152683258,14.2022075653076,0.0,4.16992521286011,11.8500003814697,6.85337114334106,0.524786233901978,0.518728017807007,0.564655601978302,0.0,4.19837713241577,1.2358900308609,0.0,0.148059085011482,0.0,324.115417480469,3.87279200553894,20.0,0.0138888889923692,9.0,2.86036610603333,2.23000001907349,0.0,5.02542018890381,0.0,0.0,0.200294524431229,0.760079681873322,1.81676292419434,1.0,0.946421086788177,0.0,0.0,0.0,1.33160018920898,0.200000002980232,1.0,0.0,0.16666667163372,0.504473328590393,2.44948983192444,0.400000005960464,0.0,0.0,0.0,0.0680413842201233,2.80396580696106,0.0,0.0,0.0,1.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,84.0,0.0,0.0,1.10800004005432,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0240562614053488,0.0,0.0,9.0,0.0620014108717442,1.0,6.0,0.776075601577759,0.0,0.0,0.0,0.0,0.0,0.0,0.480879694223404,1.20890021324158,0.0414706207811832,9.35998821258545,4.26698112487793,9.16618537902832,0.0,0.0,0.0,0.0224283691495657,12.3323707580566,26.02,1.47827804088593,0.0,0.0,9.0,10.498556137085,1.55802857875824,0.0,0.0,4.33237028121948,475.755249023438,6.0,0.0,0.0,2.07593297958374,0.0,0.0,513.632202148438,0.394337564706802,189.092071533203,0.0,646.986633300781,0.0,0.487739443778992,212.201141357422,1.0,0.0,0.0,0.0,496.295166015625,0.0481125228106976,22.5366821289062,0.0,175.91911315918,0.0,0.0,0.0,0.0171017944812775,0.0,0.0,-0.00756432581692934,0.0,0.0,0.0,0.000468422949779779,20.9727973937988,4.0,0.0,0.00116423820145428,0.0,0.0,3.0,0.0,11.8911361694336,-0.0036170668900013,0.0,0.0,0.0,1.65096366405487,6.0,0.0,0.0,2.0,0.0,1.09949994087219,0.0,0.0,0.0,67.0,0.0,42.0,4.0,2.0,110.094997406006,0.0,0.602670907974243,8.94946479797363,0.524786233901978,76.6861114501953,0.638621687889099,0.0,-47.5170135498047,0.0,0.0,0.0,0.0,-8.33447456359863,0.0,3.0,0.0,40.3284,2.13229942321777,0.0,0.0
-InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.0,10.0,0.0,137.528106689453,0.0,1.47742342948914,0.0,0.0,0.144832104444504,0.0,0.0,19.3263888888889,0.0,7.08692476260044,0.0,3.25443786982249,14.8159999847412,0.0,46.0,0.304773569107056,0.0,0.0,0.0,0.0,0.0,0.0,0.86932098865509,0.0,0.0,0.0,0.0833333333333333,-1.09853935241699,12.7948894500732,0.0,0.428945958614349,0.0,-0.0869545266032219,10.0,0.0,19.3263893127441,0.0740740746259689,11.1039,439.332580566406,0.0,7.08692455291748,0.422748655080795,-555.173706054688,0.0,0.0,0.0,3.2544379234314,-43.9445953369141,0.0,0.0,0.0,0.0,13.0,0.436577707529068,11.5908975601196,0.0,0.0,0.155495092272758,0.0,2.0,0.0,66.0418395996094,23.0,14.6164236068726,26.0478591918945,78.927360534668,122.0,0.0,13.2280530929565,52.4220008850098,0.0,0.0163046102970839,83.455436706543,11.8301153182983,70.1100006103516,-0.302632331848145,92.8993148803711,0.0,7.09330797195435,14.5842199325562,117.394569396973,9.58401584625244,7.79506397247314,9.97797012329102,0.0,5.52356195449829,11.9988374710083,17.6353092193604,4.34945487976074,0.834596693515778,0.501166820526123,0.0,10.5899991989136,1.36669051647186,0.0,2.70060682296753,0.0,699.306030273438,10.1545791625977,23.0,1.34049153327942,24.0,9.88047313690186,1.57000005245209,0.0,9.46435451507568,0.0,10.0,0.100675337016582,2.19666647911072,6.56309461593628,1.0,0.983695387840271,0.0,0.0,0.0,4.59918737411499,0.0,1.0,0.0,1.20315861701965,3.18065547943115,0.0,0.5,0.0,0.0,0.0,1.79964232444763,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,1096.0,0.0,0.0,9.27099990844727,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.03125,0.0,0.0,24.0,0.319626659154892,0.0,12.0,0.130679026246071,0.0,0.0,0.0,0.0,0.0,0.0,0.165135845541954,39.5150527954102,0.0140357483178377,456.355377197266,1.15562784671783,81.1909408569336,0.0,1.0,2.0,0.115469813346863,151.381881713867,9.23,6.86149024963379,0.0,0.0,24.0,537.89453125,9.97192478179932,0.0,0.0,493.314270019531,3610.58837890625,12.0,0.0,0.0,14.8875532150269,0.0,0.0,4289.15673828125,2.55701327323914,-525.098266601562,0.0,6266.685546875,0.0,0.239429712295532,898.342834472656,1.0,0.0,0.0,0.0,6869.4404296875,2.12901735305786,71.7936782836914,0.0,5245.12451171875,0.0,0.0,0.0,0.318356186151505,0.0,0.0,-0.0405459180474281,0.0,0.0,0.0,-0.182170793414116,72.9658584594727,12.0,0.0,-0.0133869862183928,0.0,0.0,12.0,0.0,34.2591857910156,0.0755528509616852,0.0,0.0,0.0,22.3797340393066,12.0,0.0,0.0,0.0,0.0,6.28609991073608,0.0,0.0,0.0,368.0,0.0,122.0,9.0,0.0,959.17098903656,0.0,11.1241140365601,2.77520537376404,17.7992458343506,617.997619628906,25.9881248474121,0.0,-780.948303222656,0.0,0.0,0.0,0.0,-61.8157043457031,0.0,0.0,0.0,129.958,1.8531106710434,0.0,0.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,7.0,2.0,38.9272994995117,0.0,1.03097522258759,2.0,0.0,0.164163246750832,0.0,0.0,11.0,0.0,6.69421487603306,2.0,4.44444444444444,14.9632768630981,0.0,12.0,0.280386239290237,1.10520946979523,0.0,0.0,1.31037068367004,0.0,0.0,0.292564392089844,0.0,0.0,0.0,0.5,-0.364167839288712,8.0134801864624,0.0,0.407361775636673,0.0,-0.0727265998721123,0.0,0.0,11.0,0.0,-0.104,44.0493202209473,0.0,6.69421482086182,0.0,-54.830135345459,0.0,0.0,0.0,4.44444465637207,-10.9499206542969,0.0,0.0,4.0,0.0,6.0,0.565913736820221,94.9792861938477,0.0,0.0,0.236371263861656,0.0,5.0,0.0,106.513488769531,11.0,7.66494607925415,6.2656364440918,16.0169315338135,42.0,0.0,3.20918464660645,21.8407230377197,0.0,0.244776695966721,132.582046508789,1.70274019241333,331.059997558594,-0.394360452890396,274.502166748047,0.0,6.70043563842773,0.940762579441071,341.684967041016,3.34048342704773,0.495105147361755,17.2680854797363,0.0,4.45943164825439,11.9989995956421,8.69023418426514,0.192866832017899,0.708052039146423,0.566054046154022,0.0,5.25674867630005,1.53932952880859,0.0,0.0640766695141792,0.0,293.044952392578,3.72296214103699,22.0,0.0158113874495029,10.0,2.73259806632996,1.35000002384186,0.0,5.6669864654541,0.0,0.0,0.1898432970047,0.402368932962418,1.95284569263458,6.0,0.755223333835602,0.0,0.0,0.0,0.925528645515442,0.0,6.0,0.333333343267441,0.117851130664349,0.284517794847488,0.965489387512207,0.428571432828903,1.41421353816986,0.0,0.0,0.0833333358168602,0.333333343267441,0.0,0.0,0.0,2.0,0.0,85.4899978637695,0.0,0.0,2.0,2.0,172.0,0.0,0.0,-0.633000016212463,0.0,0.75,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.707435607910156,0.0,0.0,0.0,1.0,0.0,0.0,0.880576372146606,0.000207360004424118,0.0445025973021984,14.4033708572388,0.465684592723846,12.2423791885376,0.0,0.0,5.0,0.1286551207304,14.017219543457,85.49,1.06903564929962,0.0,0.0,10.0,15.2938442230225,1.49162459373474,0.0,0.0,14.708324432373,377.940277099609,0.0,0.0,0.0,1.38388347625732,0.0,0.0,384.403167724609,0.115432038903236,160.980072021484,0.0,420.789245605469,0.0,0.31678780913353,482.990905761719,1.0,0.0,2.0,1.0,404.566558837891,0.0141421351581812,45.4877700805664,0.0,312.366851806641,0.0,0.0,0.0,0.305188626050949,0.0,1.0,-0.188027054071426,0.0,0.0,0.0,0.112496584653854,30.3532466888428,0.0,0.0,-0.0670111775398254,0.0,0.646330416202545,0.0,0.0,14.6538171768188,-0.105968192219734,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0143999997526407,0.0,0.0,0.0,103.0,0.0,42.0,6.0,1.0,150.072997093201,1.0,0.225358620285988,11.6019802093506,0.234326258301735,113.522079467773,0.170290693640709,0.0,-141.305953979492,0.0,0.0,0.0,3.0,-28.2196826934814,0.0,0.0,0.0,40.1916,1.31551885604858,0.0,0.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,2.0,4.0,0.0,22.2912998199463,0.0,0.451100260019302,0.0,0.0,0.216235861182213,0.0,0.0,5.0,0.0,4.0,0.0,4.0,7.12882804870605,0.0,2.0,0.228881388902664,0.5,0.0,0.0,0.0,0.0,0.0,0.516574859619141,0.0,0.0,0.0,0.5,-0.321471929550171,3.10556173324585,0.0,0.498882681131363,0.0,-0.0880762189626694,2.0,0.0,5.0,0.0,1.3956,53.0561065673828,0.0,4.0,0.0,-33.0175743103027,0.0,0.0,0.0,4.0,-9.04608726501465,0.0,0.0,0.0,0.0,0.0,0.7504802942276,23.8368091583252,0.0,0.0,0.186238631606102,0.0,2.0,0.0,49.6513824462891,5.0,6.16513395309448,4.09024858474731,34.9701538085938,14.0,0.0,2.18091773986816,11.3491716384888,0.0,0.0743784382939339,30.8987636566162,0.858777821063995,44.0299987792969,-0.337501972913742,154.928131103516,0.0,5.24148321151733,0.462910056114197,96.4139938354492,4.77278184890747,0.262445330619812,16.3550987243652,0.0,3.32192802429199,11.998706817627,4.12132024765015,0.0,0.627651691436768,0.727145254611969,0.0,2.41421365737915,1.97650825977325,0.0,0.0,0.0,296.643280029297,1.35355341434479,9.0,0.0,4.0,0.70710676908493,1.35000002384186,0.0,1.98292756080627,0.0,0.0,0.240013495087624,0.0,0.353553384542465,1.0,0.925621569156647,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.833999991416931,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.483425140380859,0.0,0.0,0.0,0.0,0.0,0.0,0.300842374563217,0.854330480098724,0.051033116877079,21.1999759674072,1.26053285598755,8.56765842437744,0.0,0.0,2.0,0.145255610346794,8.86397171020508,9.23,0.0,0.0,0.0,4.0,5.90347480773926,0.0,0.0,0.0,8.71275329589844,156.442977905273,0.0,0.0,0.0,0.0,0.0,0.0,131.628326416016,0.0,-10.6238269805908,0.0,94.4086608886719,0.0,0.542313277721405,199.439346313477,1.0,0.0,0.0,0.0,58.8737564086914,0.0,44.5817718505859,0.0,22.8639373779297,0.0,0.0,0.0,0.28129854798317,0.0,0.0,-0.241093024611473,0.0,0.0,0.0,0.153912678360939,6.23527908325195,0.0,0.0,-0.0687064453959465,0.0,0.0,0.0,0.0,2.5290310382843,0.0152375204488635,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.924300014972687,0.0,0.0,0.0,24.0,0.0,14.0,3.0,0.0,110.926997184753,0.0,0.0,12.9270191192627,0.0,165.551956176758,0.0,0.0,-103.025352478027,0.0,0.0,0.0,2.0,-28.2266750335693,0.0,0.0,0.0,22.525,0.671533823013306,0.0,0.0
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,,7.0,3.0,38.597599029541,0.0,1.07263445854187,3.0,0.0,0.230035796761513,,,11.0,0.0,6.69421487603306,1.0,5.28925619834711,14.7364835739136,,11.0,0.20545557141304,2.40685200691223,0.0,,2.14913988113403,0.0,0.0,0.310242086648941,0.0,0.0,0.0,0.6,-0.454246193170547,6.59311389923096,,0.437303990125656,0.0,-0.0917368307709694,0.0,,11.0,0.0,-1.6847,42.9522323608398,0.0,6.69421482086182,0.0,-62.8892364501953,0.0,0.0,0.0,5.28925609588623,-12.7007322311401,0.0,,4.0,0.0,3.0,0.476890295743942,133.276702880859,0.0,0.0,0.173885747790337,0.0,6.0,0.0,95.4952392578125,11.0,7.5049524307251,6.05009365081787,16.016996383667,42.0,,3.22218060493469,22.2095165252686,0.0,0.358188599348068,139.82096862793,2.05428457260132,374.059997558594,-0.394912630319595,256.648773193359,,8.56284713745117,1.10583126544952,375.776641845703,3.29998850822449,0.581884324550629,23.0131301879883,0.0,4.45943164825439,11.9989995956421,8.69023418426514,0.269578874111176,0.595635116100311,0.525653481483459,,5.23991203308105,1.43984770774841,1.0,0.0865333676338196,,238.80859375,3.8120710849762,23.0,0.0129099441692233,10.0,2.70689940452576,1.35000002384186,0.0,4.00382709503174,0.0,,0.143624931573868,0.492799282073975,1.63259243965149,6.0,0.641811430454254,0.0,0.0,0.0,1.04337978363037,0.0,6.0,0.0,0.0,0.402368932962418,0.0,0.428571432828903,1.0,0.0,0.0,0.0833333358168602,0.0,,0.0,,3.0,0.0,93.3600006103516,0.0,0.0,3.0,3.0,176.0,0.0,0.0,-2.36500000953674,,0.75,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,,10.0,0.0,0.0,0.0,0.689757883548737,0.0,0.0,0.0,0.0,0.0,,1.00992071628571,2.24610161781311,0.0618490688502789,14.8178520202637,2.75152254104614,12.2421007156372,0.0,0.0,6.0,0.162690117955208,13.5465745925903,93.36,0.921654641628265,0.0,0.0,10.0,14.3762331008911,1.09341299533844,,,13.1549510955811,366.863006591797,0.0,,0.0,1.17466759681702,,0.0,375.336242675781,0.229099437594414,141.212265014648,0.0,406.310699462891,0.0,0.269324749708176,544.794982910156,1.0,0.0,3.0,0.0,362.278961181641,0.0,57.1470565795898,0.0,290.172515869141,,0.0,0.0,0.345785915851593,0.0,1.0,-0.0820218622684479,0.0,0.0,0.0,-0.132803082466125,25.1004638671875,0.0,0.0,0.080247737467289,,1.16253924369812,0.0,1.0,11.9938697814941,-0.0187280792742968,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,-1.49870002269745,0.0,0.0,0.0,105.0,0.0,42.0,6.0,0.0,152.06499671936,1.0,0.284740597009659,9.21174621582031,0.283994674682617,115.4365234375,0.211227580904961,,-169.018325805664,0.0,0.0,,4.0,-34.1339263916016,,0.0,0.0,37.5464,1.51665222644806,0.0,0.0
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,,6.0,0.0,38.3759002685547,0.0,0.688351392745972,3.0,0.0,0.207362040877342,,,9.0,0.0,6.125,1.0,4.5,12.55006980896,,8.0,0.271914035081863,2.94168281555176,0.0,,0.0,0.0,0.0,0.345149308443069,0.0,0.0,0.0,0.625,-0.220686614513397,7.11455488204956,,0.30347952246666,0.0,-0.0382988564670086,0.0,,9.0,0.0,1.3418,50.0551643371582,0.0,6.125,0.0,-32.0050048828125,0.0,2.0,0.0,4.5,-5.55427932739258,0.0,,2.0,0.0,3.0,0.46451535820961,0.0,0.0,0.0,0.174141317605972,0.0,5.0,0.0,94.9695129394531,9.0,7.69400882720947,5.28580331802368,16.0168170928955,32.0,,2.64802289009094,20.2299308776855,0.0,0.0,60.7229957580566,1.53059780597687,252.029998779297,-0.275003045797348,249.380935668945,,4.82210206985474,0.795167148113251,159.452835083008,3.34783816337585,0.439246505498886,12.6623830795288,0.0,4.16992521286011,11.9989995956421,7.11288404464722,0.152549713850021,0.841713070869446,0.488135367631912,,4.34606504440308,1.25613021850586,0.0,0.0372678004205227,,380.821044921875,2.85162401199341,19.0,0.0,8.0,1.9711971282959,1.78999996185303,0.0,4.95091485977173,0.0,,0.0909933969378471,0.20412415266037,1.3690824508667,3.0,1.0,0.0,0.0,0.0,0.696923434734344,0.16666667163372,3.0,0.0,0.0,0.144337564706802,3.18108296394348,0.5,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,102.0,0.0,0.0,0.954999983310699,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,8.0,0.0,0.0,0.0,0.654850721359253,0.0,0.0,0.0,0.0,0.0,,0.418708026409149,1.75403535366058,0.0332502201199532,10.4944448471069,1.63653671741486,9.24582481384277,0.0,0.0,5.0,0.0967525616288185,9.21820735931396,32.67,0.492799282073975,0.0,0.0,8.0,9.32892513275146,0.679412364959717,,,7.99655437469482,344.421539306641,0.0,,0.0,0.492799282073975,,0.0,334.064422607422,0.100000001490116,117.940811157227,0.0,333.302703857422,0.0,0.243063971400261,243.494934082031,1.0,0.0,0.0,0.0,293.166076660156,0.0,27.2473945617676,2.0,216.948318481445,,0.0,0.0,0.0672189965844154,0.0,1.0,-0.0429956614971161,0.0,0.0,0.0,0.0416407063603401,23.8698081970215,2.0,0.0,-0.0338809154927731,,0.0,0.0,0.0,11.7275142669678,0.000680255121551454,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,2.0,1.32439994812012,0.0,0.0,0.0,70.0,0.0,32.0,5.0,0.0,116.078997612,1.0,0.156294882297516,0.515435397624969,0.162123441696167,131.440124511719,0.0804737880825996,,-84.042106628418,0.0,0.0,0.0,2.0,-14.5850114822388,,0.0,0.0,37.762,1.47528862953186,0.0,0.0
-InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.0,10.0,1.0,66.7221984863281,0.0,0.794489204883575,4.0,0.0,0.161689773201942,0.0,0.0,14.0625,0.0,6.66666666666667,0.0,4.42361111111111,14.9608631134033,0.0,21.0,0.329608350992203,3.83851957321167,0.0,0.0,10.4897899627686,0.0,0.0,0.506268978118896,0.0,0.0,0.0,0.25,-0.748836755752563,12.1297779083252,0.0,0.452971279621124,0.0,-0.0981903821229935,1.0,0.0,14.0625,0.0833333358168602,0.906599999999999,117.45516204834,0.0,6.66666650772095,0.107038088142872,-173.731231689453,1.0,1.0,0.0,4.42361116409302,-22.7803134918213,0.0,0.0,0.0,0.0,14.0,0.191810116171837,148.425827026367,0.0,0.0,0.304283171892166,0.0,4.0,0.0,114.546325683594,16.0,10.8838262557983,10.0226707458496,78.9183349609375,74.0,0.0,5.12492561340332,31.6191368103027,0.0,0.308151364326477,169.428695678711,3.74247550964355,385.049987792969,-0.349045783281326,237.813095092773,0.0,8.11155605316162,2.40836000442505,351.756042480469,4.26273488998413,1.47898554801941,16.840648651123,0.0,5.0,11.9962329864502,12.1293916702271,0.741328060626984,0.88913494348526,0.584441244602203,0.0,7.54091262817383,1.22922265529633,0.0,0.363948464393616,0.0,333.239501953125,6.65500354766846,25.0,0.215779185295105,16.0,4.95308971405029,2.11999988555908,0.0,9.37402725219727,0.0,1.0,0.192733287811279,1.20719146728516,3.54509949684143,3.0,0.691848635673523,0.0,0.0,0.0,2.34703993797302,0.0,4.0,0.0,0.232307806611061,1.4365941286087,1.22089838981628,0.5,0.0,0.0,0.0,0.955023646354675,0.962657153606415,0.0,0.0,0.0,0.0,0.0,63.5999984741211,0.0,0.0,1.0,0.0,479.0,0.0,0.0,1.22800004482269,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0277777779847383,0.0,0.0,16.0,0.0252291187644005,0.0,6.0,0.493730992078781,0.0,0.0,0.0,0.0,0.0,0.0,0.730291426181793,1.03917634487152,0.0349633805453777,62.3559684753418,0.794017434120178,23.3131351470947,0.0,0.0,4.0,0.0654990673065186,35.0723724365234,66.43,2.33566164970398,0.0,0.0,16.0,42.4919700622559,3.09955525398254,0.0,0.0,47.0218544006348,940.775756835938,6.0,0.0,0.0,3.64803600311279,0.0,0.0,1042.34143066406,0.538583755493164,-6.03912305831909,0.0,1326.396484375,0.0,0.235716879367828,712.444702148438,1.0,0.0,1.0,3.0,1277.05493164062,0.0748741030693054,64.1355514526367,0.0,1006.46496582031,0.0,0.0,0.0,0.501053929328918,0.0,0.0,-0.214857488870621,0.0,0.0,0.0,-0.00435157911852002,54.1270751953125,8.0,0.0,0.0099865747615695,0.0,0.814325273036957,2.0,0.0,27.3906803131104,-0.125790327787399,0.381571412086487,0.0,0.0,3.71151256561279,6.0,8.0,0.0,1.0,1.0,1.0194000005722,0.0,0.0,0.0,236.0,0.0,74.0,9.0,1.0,276.020994186401,2.0,0.932685673236847,4.53124046325684,1.08678328990936,243.85221862793,1.02071511745453,0.0,-360.688690185547,0.0,0.0,0.0,0.0,-47.2949028015137,0.0,4.0,0.0,60.028,1.96126103401184,0.0,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.0,4.0,0.0,25.2765998840332,0.0,0.279278516769409,3.0,0.0,0.220146894454956,0.0,0.0,5.0,0.0,4.0,0.0,4.0,5.21282815933228,0.0,2.0,0.273426949977875,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.49403327703476,0.0,0.0,0.0,0.25,-0.175123825669289,3.40789270401001,0.0,0.434697031974792,0.0,-0.0680654942989349,2.0,0.0,5.0,0.0,1.9777,70.8231887817383,0.0,4.0,0.0,-25.1052474975586,0.0,1.0,0.0,4.0,-9.7576732635498,0.0,0.0,1.0,0.0,2.0,0.249254256486893,0.0,0.0,0.0,0.087548516690731,0.0,1.0,0.0,72.5339279174805,5.0,7.11486625671387,4.12959432601929,34.9701538085938,14.0,0.0,2.19801902770996,12.3071718215942,0.0,0.0,25.7116680145264,1.0765768289566,44.0200004577637,-0.1925930082798,191.571792602539,0.0,4.19467163085938,0.534522473812103,67.9079513549805,5.25948715209961,0.303045749664307,11.0786876678467,0.0,3.32192802429199,11.9986352920532,4.12132024765015,0.0,0.922166585922241,0.497304528951645,0.0,2.41421365737915,1.18125581741333,0.0,0.0,0.0,378.625305175781,1.35355341434479,9.0,0.0,4.0,0.70710676908493,1.57000005245209,0.0,2.37837719917297,0.0,0.0,0.231378927826881,0.0,0.353553384542465,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,2.09899997711182,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.50596672296524,0.0,0.0,0.0,0.0,0.0,0.0,0.179353967308998,2.30493116378784,0.0292602945119143,20.4255065917969,11.6038112640381,7.90347480773926,0.0,0.0,1.0,0.0819505006074905,6.90347480773926,0.0,0.0,0.0,0.0,4.0,5.90347480773926,0.0,0.0,0.0,8.71275329589844,206.063125610352,0.0,0.0,0.0,0.0,0.0,0.0,174.897933959961,0.0,4.51829767227173,0.0,125.042137145996,0.0,0.476484477519989,134.214263916016,1.0,0.0,0.0,0.0,74.689338684082,0.0,36.8500061035156,0.0,28.1061096191406,0.0,0.0,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,0.0,0.0,0.0113530382514,6.56432390213013,1.0,0.0,-0.0365978591144085,0.0,0.0,0.0,0.0,2.65810132026672,0.0198230687528849,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,2.0,1.51820003986359,0.0,0.0,0.0,24.0,0.0,14.0,3.0,0.0,106.938997268677,0.0,0.0,36.1017227172852,0.0,187.053497314453,0.0,0.0,-66.3063125610352,0.0,0.0,0.0,1.0,-25.7713184356689,0.0,0.0,0.0,25.713,0.750237047672272,0.0,0.0
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,5.0,1.0,26.3428001403809,0.0,0.739146888256073,2.0,0.0,0.249984562397003,,,7.0,0.0,4.16666666666667,1.0,3.84,10.3636560440063,,5.0,0.189261317253113,1.0,0.0,,0.0,0.0,0.0,0.257888227701187,0.0,0.0,0.0,0.5,-0.177438333630562,4.49784135818481,0.0,0.610410094261169,0.0,-0.0535408854484558,0.0,,7.0,0.0,-0.4081,20.3492622375488,0.0,4.16666650772095,0.0,-14.0011787414551,0.0,0.0,0.0,3.83999991416931,-4.22476625442505,0.0,0.0,2.0,0.0,3.0,0.480403959751129,47.6581993103027,0.0,0.0,0.173584669828415,0.0,3.0,0.0,58.5580291748047,7.0,6.38538599014282,4.16410255432129,16.0168704986572,24.0,0.0,1.96224331855774,14.4183435440063,0.0,0.169659838080406,40.2904777526855,1.18651235103607,154.039993286133,-0.394351631402969,208.462478637695,,3.84845876693726,0.562991499900818,143.431259155273,3.01596093177795,0.185546189546585,13.7002429962158,0.0,3.80735492706299,11.9989995956421,5.69867038726807,0.0182574186474085,0.530952453613281,0.600973546504974,,3.30806040763855,1.69178760051727,0.0,0.0,,233.246215820312,2.30209517478943,15.0,0.0,6.0,1.47839784622192,1.35000002384186,0.0,2.6343035697937,0.0,,0.304902225732803,0.288675129413605,0.696923434734344,4.0,0.830340147018433,0.0,0.0,0.0,0.20412415266037,0.0,4.0,0.0,0.0,0.0,0.816496610641479,0.400000005960464,1.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,50.0,0.0,0.0,-0.984000027179718,,0.666666686534882,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,6.0,0.0,0.0,0.0,0.74211174249649,0.0,0.0,0.0,0.0,0.0,,0.510605216026306,0.201241955161095,0.0487719029188156,9.26891422271729,8.23572063446045,7.57791662216187,0.0,0.0,3.0,0.164333686232567,7.38411378860474,52.9,0.492799282073975,0.0,0.0,6.0,6.38383531570435,0.40824830532074,,,4.21764993667603,181.283050537109,0.0,,0.0,0.20412415266037,,0.0,171.201019287109,0.141421362757683,136.020538330078,0.0,163.016357421875,0.0,0.573127329349518,193.274475097656,1.0,0.0,1.0,0.0,112.257606506348,0.0,28.7401142120361,0.0,54.1669654846191,,0.0,0.0,0.158046767115593,0.0,1.0,-0.059879194945097,0.0,0.0,0.0,-0.0158050321042538,12.4273996353149,0.0,0.0,0.0271127112209797,,0.200000002980232,0.0,0.0,5.74021482467651,-0.0589582063257694,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,-0.448599994182587,0.0,0.0,0.0,45.0,0.0,24.0,4.0,1.0,96.0449981689453,1.0,0.157735019922256,11.8334617614746,0.085546188056469,72.4419403076172,0.0182574186474085,,-49.8432121276855,0.0,0.0,0.0,2.0,-15.0398712158203,,0.0,0.0,25.5108,1.12439095973969,0.0,0.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,2.0,6.0,0.0,42.2757987976074,0.0,0.675791501998901,2.0,0.0,0.34768483042717,0.0,0.0,11.0,0.0,4.79289940828402,0.0,4.44444444444444,22.6784496307373,0.0,12.0,0.180842518806458,0.0,0.0,0.0,1.0,0.0,0.0,0.474609404802322,0.0,0.0,0.0,0.4,-0.597479701042175,8.67974090576172,0.0,0.477007985115051,0.0,-0.0723671689629555,2.0,0.0,11.0,0.0,2.6804,92.993782043457,0.0,4.79289960861206,0.0,-117.06867980957,0.0,2.0,0.0,4.44444465637207,-14.1794424057007,0.0,0.0,0.0,0.0,7.0,0.334937065839767,66.2688827514648,0.0,0.0,0.457887351512909,0.0,4.0,0.0,102.943717956543,11.0,8.39773941040039,7.6492862701416,34.970157623291,46.0,0.0,3.57076072692871,22.9055519104004,0.0,0.149710029363632,129.594512939453,2.79270768165588,179.070007324219,-0.287472993135452,232.563232421875,0.0,8.15983009338379,1.21125984191895,292.770874023438,3.13474416732788,0.517270445823669,18.4341163635254,0.0,4.45943164825439,11.9985990524292,8.90577697753906,0.284269422292709,0.729863286018372,0.440466374158859,0.0,5.03782272338867,1.25241148471832,0.0,0.146458253264427,0.0,376.37939453125,4.45028877258301,18.0,0.0,10.0,3.03234791755676,1.12999999523163,0.0,4.98613500595093,0.0,0.0,0.363705605268478,1.33502495288849,1.24069023132324,4.0,0.85029000043869,0.0,0.0,0.176776692271233,0.901047587394714,0.25,4.0,0.0,0.0,0.40824830532074,0.5,0.5,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,168.0,1.5,0.0,1.20700001716614,0.0,1.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.525390565395355,0.0,0.0,0.0,0.0,0.0,0.0,0.661407470703125,1.06750226020813,0.0416450649499893,35.1737976074219,0.320574879646301,24.6407566070557,0.0,0.0,4.0,0.0778584852814674,34.3316535949707,54.57,2.12078189849854,0.0,0.0,10.0,22.4316387176514,1.92951393127441,0.0,0.0,22.2203903198242,341.682891845703,0.0,0.0,0.0,1.3216780424118,0.0,0.0,340.519897460938,0.553819298744202,22.4781932830811,0.0,375.244720458984,0.0186432246118784,0.227560520172119,557.244201660156,1.0,0.0,0.0,1.0,310.168304443359,0.0,50.4673194885254,0.0,243.106704711914,0.0,0.0,0.0,0.62253075838089,0.0,0.0,-0.606948912143707,0.0,0.0,0.0,0.545852959156036,39.304759979248,0.0,0.0,-0.253500878810883,0.0,0.0,0.0,0.0,20.4562301635742,-0.153742998838425,1.5,0.0,1.0,0.0,0.0,11.0,0.0,0.0,1.0,1.03320002555847,0.0,0.0,0.0,94.0,0.0,46.0,5.0,2.0,213.919996261597,1.0,0.504617691040039,3.13664197921753,0.386088639497757,210.085037231445,0.272350877523422,0.0,-264.473358154297,0.0,0.0,0.0,0.0,-32.033203125,0.0,0.0,0.0,42.4985,3.01781415939331,0.0,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,8.0,2.0,33.4347991943359,0.0,0.462499707937241,3.0,0.0,0.0969897583127022,0.0,0.0,10.0,0.0,7.11111111111111,1.0,7.0,13.5080699920654,0.0,8.0,0.387728691101074,2.94168281555176,0.0,0.0,1.59054148197174,0.0,0.0,0.338148295879364,0.0,0.0,0.0,0.666666666666667,-0.377821326255798,8.77520084381104,0.0,0.611936092376709,0.0,-0.0822699815034866,0.0,0.0,10.0,0.0,-1.7748,49.3399848937988,0.0,7.11111116409302,0.0,-55.1287651062012,0.0,1.0,0.0,7.0,-12.0041990280151,0.0,0.0,3.0,0.0,4.0,0.527145981788635,122.307693481445,0.0,0.0,0.287198930978775,0.0,6.0,1.0,96.5722808837891,10.0,6.88895463943481,5.53935098648071,16.0169315338135,36.0,0.0,2.98719310760498,20.0739307403564,0.0,0.320190072059631,107.902557373047,1.70863246917725,271.049987792969,-0.394452631473541,252.817184448242,0.0,7.68137788772583,0.906039774417877,282.478790283203,2.96630382537842,0.445021569728851,20.1091270446777,0.0,4.32192802429199,11.9989995956421,7.81999111175537,0.216836333274841,0.80750834941864,0.524264633655548,0.0,4.80806064605713,1.66334676742554,0.0,0.0975546464323997,0.0,259.676940917969,3.3627552986145,20.0,0.0353217720985413,9.0,2.24740028381348,1.46000003814697,0.0,7.46159648895264,0.0,0.0,0.257008939981461,0.288675129413605,1.12370014190674,4.0,0.679809927940369,0.0,0.0,0.0,0.669575989246368,0.0,4.0,0.25,0.0,0.378354996442795,0.0,0.5,0.0,0.0,0.0,0.246399641036987,0.0,0.0,0.0,0.0,2.0,0.0,78.7600021362305,0.0,0.0,1.0,1.0,153.0,0.0,0.0,-1.74500000476837,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.661851704120636,0.0,0.0,0.0,1.0,0.0,0.0,0.739502966403961,2.15854859352112,0.0526438094675541,13.0433835983276,1.11539673805237,10.7162055969238,0.0,0.0,6.0,0.0527053102850914,11.0482978820801,83.34,0.492799282073975,0.0,0.0,9.0,10.3244895935059,0.348461717367172,0.0,0.0,7.57763814926147,301.804840087891,0.0,0.0,0.0,0.246399641036987,0.0,0.0,293.374176025391,0.0645497217774391,123.649726867676,0.0,282.123168945312,0.0,0.353002548217773,426.800720214844,1.0,0.0,1.0,1.0,235.188873291016,0.0,51.5349960327148,0.0,177.470901489258,0.0,0.0,0.0,0.35296893119812,0.0,0.0,-0.100357033312321,0.0,0.0,0.0,-0.127072513103485,21.9075736999512,0.0,0.0,0.0137762976810336,0.0,0.543690204620361,0.0,1.0,10.1952219009399,0.0797282829880714,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,-1.46920001506805,0.0,0.0,0.0,109.0,0.0,36.0,7.0,0.0,136.065997123718,2.0,0.0719958618283272,9.50019073486328,0.0414556711912155,129.167449951172,0.0254543796181679,0.0,-144.32194519043,0.0,0.0,0.0,4.0,-31.4258689880371,0.0,0.0,0.0,36.2982,0.851104617118835,0.0,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,2.0,0.0,16.4382991790771,0.0,0.319797992706299,0.0,0.0,0.335659831762314,0.0,0.0,3.0,0.0,2.0,0.0,0.0,3.0264139175415,0.0,0.0,0.106990084052086,0.0,0.0,0.0,0.0,0.0,0.0,0.566233694553375,0.0,0.0,0.0,0.0,-0.168652877211571,1.69786155223846,0.0,0.806643664836884,0.0,-0.0843264386057854,2.0,0.0,3.0,0.0,1.4215,59.5121383666992,0.0,2.0,0.0,-17.7257099151611,0.0,0.0,0.0,0.0,-8.86285495758057,0.0,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.185354650020599,0.0,0.0,0.0,45.5895919799805,3.0,6.53172636032104,2.97489356994629,34.9701538085938,6.0,0.0,1.60356748104095,7.45358610153198,0.0,0.0,13.5788745880127,0.909137308597565,10.0200004577637,-0.18513411283493,140.624435424805,0.0,4.66622352600098,0.0,41.8850288391113,4.95766448974609,0.0,14.3933076858521,0.0,2.58496260643005,11.9994735717773,2.70710682868958,0.0,0.617235898971558,0.400000005960464,0.0,1.41421353816986,1.60664367675781,0.0,0.0,0.0,324.193969726562,0.70710676908493,5.0,0.0,2.0,0.0,1.35000002384186,0.0,0.808159649372101,0.0,0.0,0.500762104988098,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.51900005340576,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.433766335248947,0.0,0.0,0.0,0.0,0.0,0.0,0.129197433590889,1.15111446380615,0.0443972088396549,18.4255065917969,26.362642288208,5.90347480773926,0.0,0.0,0.0,0.188353389501572,8.71275329589844,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,-42.9451141357422,0.0,24.6561908721924,0.0,0.5,96.561279296875,1.0,0.0,0.0,0.0,0.0,0.0,41.7314300537109,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0174320582300425,2.74642729759216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.901275336742401,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.07290005683899,0.0,0.0,0.0,6.0,0.0,6.0,1.0,0.0,82.9169979095459,0.0,0.0,40.5810012817383,0.0,183.569549560547,0.0,0.0,-54.6762466430664,0.0,0.0,0.0,1.0,-27.3381233215332,0.0,0.0,0.0,16.573,0.569903910160065,0.0,0.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.0,8.0,1.0,56.3357009887695,0.0,0.460579693317413,0.0,0.0,0.151286214590073,0.0,0.0,11.0769230769231,0.0,5.0242214532872,0.0,3.7037037037037,16.0432777404785,0.0,15.0,0.355570703744888,3.30192732810974,0.0,0.0,6.29469060897827,0.0,0.0,0.432562589645386,0.0,0.0,0.0,0.230769230769231,-0.435395479202271,11.1557903289795,0.0,0.568997502326965,0.0,-0.0492829084396362,1.0,0.0,11.0769233703613,0.0833333358168602,2.4335,86.984489440918,0.0,5.02422142028809,0.142258897423744,-87.5541534423828,0.0,0.0,0.0,3.70370364189148,-9.91035461425781,0.0,0.0,0.0,0.0,10.0,0.346715003252029,48.7167167663574,0.0,0.0,0.278573483228683,0.0,3.0,1.0,114.10661315918,13.0,8.87401103973389,8.29875659942627,34.9688529968262,60.0,0.0,4.21047210693359,28.3567237854004,0.0,0.10863795876503,114.853904724121,3.26790857315063,420.040008544922,-0.261067926883698,254.457000732422,0.0,6.2800178527832,1.75364923477173,256.123443603516,4.76735353469849,0.89448881149292,14.0043973922729,0.0,4.70043992996216,11.8500003814697,9.84493541717529,0.660433828830719,0.731638610363007,0.587347030639648,0.0,6.09222412109375,1.50305950641632,0.0,0.272253513336182,0.0,399.715118408203,5.5829005241394,24.0,0.112152680754662,13.0,3.97861790657043,2.00999999046326,0.0,9.007493019104,0.0,0.0,0.276717275381088,1.0618349313736,2.36276650428772,3.0,0.891362071037292,0.0,0.0,0.0,2.03083920478821,0.5,3.0,0.0,0.235702261328697,1.00364136695862,1.46059346199036,0.5,0.5,0.0,0.0,0.59160703420639,1.56827390193939,0.0,0.0,0.0,1.0,0.0,32.3400001525879,0.0,0.0,1.0,0.0,268.0,0.0,0.0,0.754000008106232,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0277777779847383,0.0,0.0,13.0,0.0453859269618988,0.0,6.0,0.567437410354614,0.0,0.0,0.0,0.0,0.0,0.0,0.571153581142426,0.81396484375,0.0312297139316797,22.2071990966797,1.45329833030701,16.1147556304932,0.0,0.0,3.0,0.0412861555814743,22.7027645111084,32.34,1.99129748344421,0.0,0.0,13.0,20.730676651001,1.60202610492706,0.0,0.0,13.1144771575928,706.278747558594,6.0,0.0,0.0,2.31512570381165,0.0,0.0,765.173095703125,0.541565895080566,60.4821624755859,0.0,946.469360351562,0.0,0.259276390075684,451.368621826172,1.0,0.0,0.0,1.0,801.541137695312,0.0456435456871986,36.1044235229492,0.0,540.240295410156,0.0,0.0,0.0,0.261200189590454,0.0,1.0,-0.227284252643585,0.0,0.0,0.0,0.191924899816513,38.2856674194336,6.0,0.0,-0.0961920469999313,0.0,0.0,2.0,0.0,20.1280975341797,-0.00862500723451376,0.0,0.0,0.0,0.965489387512207,6.0,6.0,0.0,0.0,0.0,0.902199983596802,0.0,0.0,0.0,157.0,0.0,60.0,7.0,2.0,187.564995765686,1.0,0.673308968544006,6.97778272628784,0.459647655487061,193.974838256836,0.55603301525116,0.0,-195.245193481445,0.0,0.0,0.0,0.0,-22.100025177002,0.0,4.0,0.0,54.1577,1.68771731853485,0.0,0.0
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,6.0,1.0,31.1375007629395,0.0,0.279832601547241,0.0,0.0,0.310276865959167,,,8.1,0.0,3.40828402366864,2.0,1.99111111111111,9.36203479766846,,12.0,0.225724682211876,1.0,0.0,,2.14913988113403,0.0,0.0,0.433315604925156,0.0,0.0,0.0,0.1,-0.425823569297791,5.04898118972778,0.0,0.435466796159744,0.0,-0.0965078994631767,0.0,,8.10000038146973,0.0680413842201233,-0.1765,56.383415222168,0.0,3.40828394889832,0.184195280075073,-55.4085426330566,0.0,1.0,0.0,1.99111115932465,-12.5576934814453,1.0,0.0,1.0,0.0,8.0,0.162984326481819,128.778839111328,0.0,0.0,0.413053452968597,0.0,1.0,0.0,73.7374801635742,10.0,7.13620710372925,5.01956462860107,16.0061435699463,46.0,,2.65090656280518,16.0799655914307,0.0,0.357002258300781,72.4625549316406,1.76539707183838,135.059997558594,-0.347872674465179,204.415939331055,,6.7720799446106,1.09128057956696,200.881591796875,3.23154306411743,0.601315200328827,18.7736434936523,0.0,4.32192802429199,11.9887866973877,7.56047773361206,0.336528807878494,0.671822369098663,0.441304534673691,,4.73638200759888,1.03975570201874,0.0,0.104134857654572,,231.943893432617,4.06383609771729,15.0,0.0136930635198951,10.0,3.13352584838867,1.24000000953674,0.0,3.20256662368774,0.0,,0.35262069106102,0.6910440325737,2.33458280563354,6.0,0.642997741699219,0.0,0.0,0.0,1.39430165290833,0.0,6.0,0.333333343267441,0.117851130664349,0.830066502094269,0.0,0.5,1.41421353816986,0.0,0.0,0.144337564706802,0.0,,0.0,,1.0,0.0,82.3300018310547,0.0,0.0,1.0,1.0,116.0,0.0,0.0,-0.819000005722046,,1.0,0.0,0.0,0.0,0.0,,4.0,0.025000000372529,0.0,,10.0,0.032566886395216,0.0,0.0,0.566684365272522,0.0,0.0,0.0,0.0,0.0,,0.556886374950409,0.160240083932877,0.0520445257425308,13.4033708572388,2.5838406085968,12.2423791885376,0.0,0.0,1.0,0.0554235763847828,16.5706844329834,82.33,1.40924251079559,0.0,0.0,10.0,15.40456199646,1.94750583171844,,,10.4862394332886,350.185882568359,0.0,,0.0,2.06838130950928,,0.0,385.669128417969,0.182246178388596,48.1091461181641,0.0,484.277954101562,0.0,0.353954076766968,354.48583984375,1.0,0.0,1.0,2.0,388.949584960938,0.0129099441692233,53.5862350463867,0.0,171.336288452148,,0.0,0.0,0.327274858951569,0.0,1.0,-0.223497062921524,0.0,0.0,0.0,0.220686107873917,12.8045711517334,0.0,0.0,-0.232845887541771,,0.655185341835022,0.0,1.0,6.351646900177,0.0812979564070702,0.0,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.0,-0.400299996137619,0.0,0.0,0.0,84.0,0.0,46.0,5.0,0.0,138.061997413635,2.0,0.292250484228134,12.6002626419067,0.281288683414459,156.306793212891,0.250691950321198,,-153.604248046875,0.0,0.0,0.0,2.0,-34.8125915527344,,0.0,0.0,27.5492,1.56658208370209,0.0,0.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,5.0,1.0,30.9272003173828,0.0,0.78641277551651,3.0,0.0,0.27058333158493,0.0,,8.0,0.0,3.9375,1.0,5.0,12.55006980896,,6.0,0.179655030369759,0.0,0.0,,1.0,0.0,0.0,0.259803473949432,0.0,0.0,0.0,0.428571428571429,-0.187695980072021,5.0236120223999,0.0,0.685109078884125,0.0,-0.0565590597689152,0.0,,8.0,0.0,-0.0196,27.4870681762695,0.0,3.9375,0.0,-19.85813331604,0.0,0.0,0.0,5.0,-5.98391819000244,0.0,0.0,2.0,0.0,3.0,0.483798801898956,44.7250862121582,0.0,0.0,0.173602670431137,0.0,3.0,0.0,78.3124008178711,8.0,6.88876247406006,5.03434610366821,16.0168704986572,30.0,0.0,2.38981294631958,17.5119304656982,0.0,0.137502148747444,56.5770797729492,1.77089428901672,233.039993286133,-0.391398727893829,240.762466430664,,3.61437749862671,0.667832374572754,173.939727783203,3.09585380554199,0.41572168469429,11.111988067627,0.0,4.0,11.9989995956421,6.56891393661499,0.048240453004837,0.719614148139954,0.58632230758667,,3.66390252113342,1.75523018836975,1.0,0.0,,280.543212890625,3.14296913146973,18.0,0.0,7.0,1.57069683074951,1.46000003814697,0.0,2.87789344787598,0.0,,0.290908664464951,0.696923434734344,0.971404492855072,4.0,0.862497866153717,0.0,0.0,0.0,0.333333343267441,0.25,4.0,0.0,0.0,0.0,1.0,0.400000005960464,1.0,0.0,0.0,0.0,1.15470051765442,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,71.0,0.0,0.0,-0.523999989032745,,0.666666686534882,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,7.0,0.0,0.0,0.0,0.740196526050568,0.0,0.0,0.0,0.0,0.0,,0.534757733345032,0.210956484079361,0.0341625288128853,10.2689142227173,4.19594287872314,8.57791614532471,0.0,0.0,3.0,0.156543299555779,9.71620559692383,52.9,0.6910440325737,0.0,0.0,7.0,7.55002069473267,0.902368903160095,,,6.38383531570435,245.543685913086,0.0,0.0,0.0,0.666666686534882,,0.0,239.752548217773,0.323995530605316,156.256637573242,0.0,251.288970947266,0.0,0.541738331317902,234.991287231445,1.0,0.0,1.0,0.0,170.74543762207,0.0,29.5088577270508,0.0,119.114356994629,,0.0,0.0,0.148202463984489,0.0,1.0,-0.0514361634850502,0.0,0.0,0.0,-0.0150112127885222,15.3441333770752,0.0,0.0,0.0180034972727299,,0.200000002980232,0.0,1.0,7.24412393569946,-0.0496573746204376,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,-0.459300011396408,0.0,0.0,0.0,54.0,0.0,30.0,4.0,2.0,108.055997848511,1.0,0.221034348011017,16.415491104126,0.269662320613861,84.5058288574219,0.0996624082326889,,-61.0515518188477,0.0,0.0,0.0,1.0,-18.3968696594238,0.0,0.0,0.0,30.1058,1.35930562019348,0.0,0.0
-InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.0,13.0,0.0,86.2967987060547,0.0,0.65385627746582,0.0,0.0,0.190507590770721,0.0,0.0,18.3402646502836,0.0,9.33333333333333,2.0,4.75,21.5064830780029,0.0,34.0,0.32790133357048,7.4118709564209,0.0,0.0,16.784143447876,0.0,0.0,0.428948193788528,0.0,0.0,0.0,0.217391304347826,-0.7989861369133,16.7839298248291,0.0,0.612936019897461,0.0,-0.0797631666064262,0.0,0.0,18.3402652740479,0.136082768440247,3.3054,162.503280639648,0.0,9.33333301544189,0.271017521619797,-302.688934326172,0.0,0.0,0.0,4.75,-30.2175807952881,0.0,0.0,0.0,0.0,20.0,0.396185517311096,224.707153320312,0.0,0.0,0.338548570871353,0.0,5.0,0.0,216.337997436523,22.0,10.0957374572754,11.9915218353271,15.9992961883545,106.0,0.0,6.25348806381226,41.5695152282715,0.0,0.365080177783966,402.964874267578,4.17943716049194,763.059997558594,-0.375430852174759,351.482849121094,0.0,20.3486576080322,3.02496814727783,654.694274902344,3.39343595504761,1.99745404720306,33.0603256225586,0.0,5.45943164825439,11.9961776733398,15.9493827819824,1.32508969306946,0.808949291706085,0.521902322769165,0.0,10.72740650177,1.53102385997772,0.0,0.720633685588837,0.0,390.793670654297,8.58043003082275,34.0,0.410250902175903,23.0,7.39518117904663,2.55999994277954,0.0,12.9326066970825,0.0,0.0,0.181154012680054,1.0,6.08401489257812,6.0,0.634919822216034,0.0,0.0,0.0,4.89532232284546,0.111111111938953,6.0,0.111111111938953,0.25,3.27899479866028,2.94648861885071,0.461538463830948,0.0,0.0,0.0,2.2660276889801,2.7623987197876,0.0,0.0,0.0,0.0,0.0,77.3199996948242,0.0,0.0,0.0,0.0,1119.0,0.142857149243355,0.0,5.04400014877319,0.0,0.857142865657806,0.0,2.0,0.0,0.0,0.0,4.0,0.0481125228106976,0.0,0.0,23.0,0.0652146935462952,0.0,12.0,0.571051776409149,0.0,0.0,0.0,0.0,0.0,0.0,1.0636773109436,0.554727017879486,0.0537128821015358,25.8178520202637,3.88538789749146,25.6572933197021,0.0,1.0,5.0,0.0389572829008102,33.100040435791,77.32,2.83955383300781,2.0,0.0,23.0,37.7642250061035,4.52105855941772,0.0,0.0,35.9856605529785,1240.69995117188,12.0,0.0,0.0,6.01738595962524,0.0,0.0,1438.11962890625,0.413617253303528,87.4648818969727,0.0,1963.3369140625,0.0,0.185992956161499,1146.47094726562,1.0,0.0,0.0,0.0,2071.6337890625,0.0582068078219891,82.1546249389648,0.0,1742.03283691406,0.0,0.0,0.0,0.773589551448822,0.0,0.0,-0.5117227435112,0.0,0.0,0.0,0.0887652561068535,95.7202301025391,10.0,0.0,0.190553590655327,0.0,0.0769230797886848,6.0,0.0,51.8983192443848,-0.331035315990448,0.565685451030731,0.0,0.0,5.26933193206787,12.0,3.0,0.0,2.0,0.0,-0.744799971580505,0.0,0.0,0.0,436.0,0.0,106.0,12.0,2.0,284.18599319458,2.0,0.935856699943542,1.71088838577271,1.18002331256866,264.017974853516,1.25627017021179,0.0,-491.776641845703,0.0,0.0,0.0,0.0,-49.0942993164062,0.0,6.0,0.0,80.545,3.19746589660645,0.0,0.0
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,10.0,0.0,42.5970993041992,6.0,0.805105745792389,4.0,0.0,0.243281170725822,0.0,,17.0,0.0,7.43801652892562,1.0,12.25,21.9544849395752,,16.0,0.254179924726486,6.12046384811401,0.0,,0.0,0.0,0.0,0.547702491283417,0.0,3.65134453773499,0.0,0.5625,-0.755047380924225,9.5302562713623,0.0,0.381637841463089,0.0,-0.0892342552542686,6.0,,17.0,0.0,3.6548,122.595115661621,0.0,7.43801641464233,0.0,-169.006195068359,0.0,0.0,0.0,12.25,-19.9737682342529,0.0,0.0,4.0,2.0,3.0,0.487273126840591,0.0,0.0,0.0,0.410350888967514,0.0,9.0,0.0,101.240104675293,17.0,7.80551290512085,8.81310272216797,19.0038166046143,76.0,0.0,4.85602998733521,28.42551612854,0.0,0.0,139.566787719727,3.47277474403381,512.090026855469,-0.191950872540474,213.987487792969,,3.47314500808716,1.86842572689056,294.997161865234,3.11112141609192,1.11748695373535,7.3410587310791,0.0,5.08746290206909,11.9974756240845,13.5270977020264,0.577647268772125,0.816820621490479,0.511798977851868,,7.63895845413208,1.38071000576019,0.0,0.370777666568756,,473.112274169922,8.18005084991455,29.0,0.178276523947716,16.0,3.65564846992493,1.35000002384186,0.0,6.40661811828613,0.0,,0.282481223344803,3.32544445991516,2.39472055435181,3.0,1.0,0.0,0.0,0.70710676908493,1.39384686946869,0.0,3.0,0.0,0.0,1.18459379673004,0.0,0.5,1.0,0.0,0.0,0.811367690563202,0.0,,0.0,,0.0,0.0,32.6699981689453,0.0,0.0,0.0,0.0,638.0,0.0,0.0,4.00699996948242,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.125,,16.0,0.0,0.0,0.0,0.452297478914261,0.0,0.0,0.0,0.0,0.0,,0.62352466583252,0.909352958202362,0.0155165260657668,27.5067100524902,0.0,20.736536026001,0.0,0.0,9.0,0.084478922188282,35.7211837768555,32.67,1.99279928207397,0.0,0.0,16.0,20.8196353912354,2.15552163124084,,0.0,19.8196353912354,496.886291503906,0.0,0.0,0.0,1.41644966602325,0.0,0.0,522.906555175781,0.457040697336197,-45.1372909545898,0.0,610.826477050781,0.0381801761686802,0.124020770192146,652.219360351562,1.0,0.0,0.0,0.0,533.881530761719,0.0,49.5588798522949,0.0,474.558898925781,,0.0,0.0,0.571073532104492,0.0,1.0,-0.34615957736969,0.0,0.0,0.0,0.136004030704498,43.3678703308105,0.0,0.0,0.00148752145469189,,0.0,0.0,4.0,21.8786163330078,-0.1936144977808,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.953599989414215,0.0,0.0,0.0,250.0,0.0,76.0,9.0,0.0,254.088992118835,1.0,0.396531909704208,5.00042247772217,0.386255383491516,259.124786376953,0.248388692736626,,-357.22216796875,0.0,0.0,0.0,6.0,-42.2178192138672,0.0,0.0,0.0,47.946,2.31853175163269,0.0,0.0
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0,10.0,0.0,95.2453002929688,0.0,1.83251643180847,4.0,0.0,0.276735723018646,0.0,0.0,17.8112,0.0,8.39273356401384,0.0,3.81944444444444,26.4201393127441,0.0,37.0,0.202298328280449,17.9505424499512,1.0,0.0,18.2539119720459,0.0,4.0,0.336389869451523,0.0,0.0,0.0,0.2,-0.526937365531921,15.2455835342407,0.0,0.357816338539124,0.0641500279307365,-0.0438554659485817,0.0,0.0,17.8111991882324,0.451859205961227,3.9178,137.966293334961,0.0,8.39273357391357,0.63146436214447,-216.117095947266,0.0,2.0,0.0,3.81944441795349,-17.986795425415,1.0,0.0,1.0,0.0,18.0,0.395763128995895,95.553108215332,0.0,0.0,0.234621196985245,0.0,5.0,0.0,272.171783447266,23.0,11.2287511825562,13.1830968856812,15.9959259033203,118.0,0.0,8.01674842834473,50.5798606872559,0.0,0.149203762412071,426.343048095703,5.66599464416504,1519.0400390625,-0.27872297167778,424.989349365234,0.0,15.5351362228394,4.06157636642456,665.723876953125,5.30177450180054,2.87698173522949,24.2577228546143,0.0,5.52356195449829,11.8500003814697,16.2338409423828,2.0102436542511,0.703860342502594,0.485145688056946,0.0,11.236382484436,1.23872518539429,1.0,1.13316130638123,0.0,544.867126464844,9.47519779205322,43.0,0.694051146507263,25.0,8.28871440887451,3.10999989509583,0.0,9.19406986236572,0.0,0.0,0.149024114012718,1.07653844356537,7.2416205406189,4.0,0.850796222686768,0.0,0.0,0.0,5.93089008331299,0.0,4.0,0.0,0.433583050966263,3.83419013023376,2.13182950019836,0.400000005960464,0.0,0.0,0.0,2.73833060264587,0.913967549800873,0.0,0.0,0.0,0.0,0.0,40.6199989318848,0.0,0.0,0.0,0.0,1109.0,0.0,0.0,2.36999988555908,0.0,0.666666686534882,0.0,0.0,0.0288675129413605,0.0,0.0,4.0,0.137000188231468,0.0,0.0,25.0,0.149133294820786,0.0,12.0,0.663610100746155,0.0,0.0,0.0,0.0,0.0,0.0,1.03951096534729,0.0528080388903618,0.0378778204321861,25.268913269043,0.112478584051132,26.6889133453369,0.0,0.0,5.0,0.1201998218894,37.4329681396484,40.62,3.24205446243286,0.0,0.0,25.0,41.7613372802734,6.18063640594482,0.0,0.0,42.7606887817383,1599.06652832031,12.0,0.0,0.0,9.50682735443115,0.0,0.0,1895.3642578125,0.456542521715164,209.558471679688,0.0,2687.67358398438,0.0,0.177294686436653,1003.18524169922,1.0,0.0,0.0,2.0,2815.28833007812,0.10667135566473,52.3436508178711,0.0,2709.72338867188,0.0,0.0,0.0,0.333959251642227,0.0,2.0,-0.116292379796505,0.0,0.0,0.0,-0.0413804799318314,149.697875976562,12.0,0.0,-0.0513858273625374,0.0,0.25,2.0,3.0,63.3694267272949,0.0550832636654377,0.0,0.0,0.0,4.68954133987427,12.0,4.0,0.0,0.0,0.0,0.229800000786781,1.0,0.0,0.0,380.0,0.0,118.0,9.0,1.0,288.220993041992,2.0,1.10123932361603,6.76586246490479,1.6854362487793,215.430892944336,2.15956854820251,0.0,-337.461364746094,0.0,0.0,0.0,3.0,-28.0859260559082,0.0,10.0,0.0,84.4714,4.21899795532227,0.0,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,4.0,0.0,20.899299621582,0.0,0.618882656097412,4.0,0.0,0.284100025892258,0.0,0.0,7.0,0.0,3.06122448979592,0.0,2.66666666666667,11.0948629379272,0.0,6.0,0.183782443404198,0.0,0.0,0.0,1.0,0.0,1.0,0.372185885906219,0.0,0.0,0.0,0.333333333333333,-0.146625265479088,4.50019931793213,0.0,0.372083514928818,0.0,-0.0411880202591419,0.0,0.0,7.0,0.0,1.5848,34.856746673584,0.0,3.06122446060181,0.0,-13.7320623397827,0.0,0.0,0.0,2.66666674613953,-3.85742831230164,0.0,0.0,2.0,0.0,2.0,0.394724160432816,0.0,0.0,0.0,0.170593649148941,0.0,2.0,0.0,58.7973899841309,7.0,6.85875415802002,4.54816722869873,16.0168704986572,26.0,0.0,2.31605267524719,15.7451372146606,0.0,0.0,23.1636486053467,1.54262375831604,183.029998779297,-0.277828246355057,192.129730224609,0.0,1.61948645114899,0.950712203979492,75.6908721923828,3.30446767807007,0.149071201682091,5.29192686080933,0.0,3.80735492706299,11.9989995956421,5.86180734634399,0.0,0.603263437747955,0.515439391136169,0.0,3.18073916435242,1.2822470664978,1.0,0.0,0.0,306.029632568359,2.62954902648926,16.0,0.0,6.0,1.78202176094055,1.57000005245209,0.0,2.60280990600586,0.0,0.0,0.272137105464935,0.569035589694977,0.471404522657394,2.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.235702261328697,0.0,1.41421353816986,0.5,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0,0.0,46.0,0.0,0.0,1.08500003814697,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.627814114093781,0.0,0.0,0.0,0.0,0.0,0.0,0.247331827878952,0.155630245804787,0.0172922052443027,8.90892601013184,0.0,7.27311706542969,0.0,0.0,2.0,0.137523382902145,8.77102375030518,45.82,1.27614235877991,0.0,0.0,6.0,7.49455308914185,0.70710676908493,0.0,0.0,2.66418385505676,190.334350585938,0.0,0.0,0.0,0.235702261328697,0.0,0.0,181.968902587891,0.225607335567474,78.2298202514648,0.0,185.762710571289,0.0,0.335332036018372,120.562545776367,1.0,0.0,0.0,0.0,131.272186279297,0.0304290316998959,17.8966808319092,0.0,33.8701324462891,0.0,0.0,0.0,0.0654371082782745,0.0,0.0,0.00733331497758627,0.0,0.0,0.0,-0.0232067629694939,12.2894506454468,0.0,0.0,-0.0162322614341974,0.0,0.5,0.0,2.0,5.72978925704956,-0.000612844189163297,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,-0.394499987363815,0.0,0.0,0.0,36.0,1.0,26.0,3.0,2.0,94.0489978790283,2.0,0.40510755777359,13.8186702728271,0.179500222206116,113.89990234375,0.0304290316998959,0.0,-44.8716773986816,0.0,0.0,0.0,1.0,-12.604754447937,0.0,0.0,0.0,28.915,1.27850675582886,0.0,0.0
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,6.0,0.0,45.269401550293,0.0,1.27599012851715,0.0,0.0,0.356514483690262,0.0,,9.09090909090909,0.0,3.6,1.0,1.97530864197531,19.9961051940918,,15.0,0.0788987427949905,0.5,0.333333343267441,,2.30940103530884,0.0,0.0,0.204225718975067,0.0,0.0,0.0,0.0909090909090909,-0.14226321876049,6.22574329376221,0.0,0.579852223396301,0.0,-0.0229628402739763,0.0,,9.09090900421143,0.0555555559694767,0.7822,25.0768356323242,0.0,3.59999990463257,0.205950379371643,-17.4684715270996,0.0,0.0,0.0,1.9753086566925,-2.81960248947144,1.0,0.0,4.0,0.0,3.0,0.549179315567017,3.00414800643921,0.0,0.0,0.173829406499863,0.0,1.0,0.0,97.7129592895508,11.0,8.77504348754883,7.31880331039429,16.0168170928955,52.0,0.0,3.94983816146851,26.4238948822021,0.0,0.00857314560562372,68.066650390625,3.31675934791565,566.039978027344,-0.297927230596542,278.850250244141,,3.46352434158325,2.45592308044434,194.246505737305,3.37713432312012,1.44320571422577,9.88409900665283,0.0,4.45943164825439,11.9989995956421,8.43072128295898,0.770496428012848,0.510291814804077,0.505226016044617,,5.14706563949585,1.63425755500793,2.0,0.393541038036346,,347.409606933594,4.55936288833618,26.0,0.0960515365004539,11.0,3.78272390365601,1.78999996185303,0.0,2.73018550872803,0.0,,0.0682967007160187,0.867978751659393,2.47126626968384,3.0,0.991426825523376,0.0,0.0,0.0,1.70471298694611,0.908560276031494,3.0,0.0,0.272165536880493,0.922798097133636,2.0800838470459,0.333333343267441,1.0,0.0,0.0,0.300789654254913,3.30192732810974,,0.0,,1.0,0.0,35.9099998474121,0.0,0.0,1.0,0.0,148.0,0.0,0.0,0.517000019550323,,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0333333350718021,0.0,,11.0,0.114907123148441,0.0,0.0,0.795774281024933,0.0,0.0,0.0,1.0,0.0,,0.554334700107574,0.000712890003342181,0.0282069388777018,12.8544330596924,0.976017475128174,12.7443799972534,0.0,0.0,1.0,0.204953864216805,16.8829479217529,37.11,2.11262774467468,0.0,0.0,11.0,16.6889133453369,2.67232036590576,,,10.5227279663086,572.942687988281,0.0,0.0,0.0,3.43565249443054,,0.0,638.022399902344,0.614219546318054,207.286743164062,0.0,841.944946289062,0.0,0.427636295557022,244.097503662109,1.0,0.0,0.0,0.0,739.411865234375,0.210818514227867,17.9305934906006,0.0,361.030700683594,,0.0,0.0,0.157453954219818,0.0,2.0,-0.0850270092487335,0.0,0.0,0.0,-0.0320557951927185,26.3336963653564,0.0,0.0,0.0512915141880512,,0.0,0.0,2.0,12.3756675720215,-0.0342541374266148,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.0266999993473291,0.0,0.0,0.0,99.0,0.0,52.0,5.0,3.0,142.096997261047,1.0,1.40452194213867,1.28468263149261,1.58225953578949,71.5634994506836,1.71770644187927,,-49.8509864807129,0.0,0.0,0.0,2.0,-8.04649543762207,0.0,0.0,0.0,40.5781,2.21956753730774,0.0,0.0
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0,9.0,7.0,51.6804008483887,0.0,0.95729261636734,0.0,0.0,0.264844417572021,0.0,0.0,13.4320987654321,1.0,5.32544378698225,0.0,2.56,22.707311630249,0.0,27.0,0.228334724903107,0.200000002980232,0.0,0.0,4.27112150192261,0.0,0.0,0.337268233299255,0.0,0.0,0.0,0.111111111111111,-0.964401185512543,9.83089351654053,0.0,0.501257300376892,0.0785674229264259,-0.114682108163834,0.0,0.0,13.4320983886719,0.326092690229416,-2.9253,84.9470138549805,0.0,5.32544374465942,0.601661562919617,-242.901611328125,0.0,0.0,0.0,2.55999994277954,-28.8847312927246,2.0,0.0,2.0,0.0,4.0,0.42685067653656,274.453247070312,0.0,0.0,0.17237862944603,0.0,2.0,2.0,166.920791625977,17.0,9.42023468017578,8.94528102874756,16.0,88.0,0.0,5.19533109664917,33.1586875915527,0.0,0.546867370605469,477.301422119141,3.9709734916687,884.090026855469,-0.408791244029999,332.601440429688,0.0,23.8189563751221,2.87000226974487,951.056701660156,4.30835771560669,1.90305685997009,47.4609451293945,0.0,5.08746290206909,11.9962921142578,12.5769853591919,1.16443407535553,0.800910890102386,0.52134782075882,0.0,8.04091262817383,1.44945573806763,5.0,0.610032260417938,0.0,227.411087036133,7.34548091888428,33.0,0.29176852107048,18.0,6.39535140991211,1.35000002384186,0.0,6.26994371414185,0.0,0.0,0.0746685117483139,1.34810972213745,5.02612113952637,8.0,0.453132599592209,0.0,0.0,0.0,3.58379697799683,0.0,9.0,0.5,0.437684178352356,2.41229176521301,0.0,0.444444447755814,1.0,0.0,0.0,1.35123538970947,0.0,0.0,0.0,0.0,5.0,0.0,141.300003051758,0.0,0.0,5.0,3.0,496.0,0.0,0.0,-1.72200000286102,0.0,0.800000011920929,0.0,1.0,0.0453609228134155,0.0,0.0,9.0,0.115754850208759,0.0,0.0,18.0,0.145443856716156,0.0,6.0,0.662731766700745,0.0,0.0,0.0,0.0,0.0,0.0,1.89504742622375,3.01057195663452,0.0945692807435989,22.3122978210449,2.42982769012451,21.3220348358154,1.0,1.0,2.0,0.0973759442567825,32.283260345459,144.71,3.43322372436523,0.0,0.0,18.0,35.1358375549316,5.33153676986694,0.0,0.0,29.1673641204834,907.697875976562,0.0,0.0,0.0,7.08817863464355,0.0,0.0,1070.31323242188,0.55485999584198,163.338531494141,0.0,1516.79711914062,0.0,0.137538269162178,1435.05529785156,1.0,0.0,4.0,1.0,1430.97229003906,0.111196331679821,105.015808105469,0.0,1107.89123535156,0.0,0.0,0.0,0.764472544193268,1.0,1.0,-0.429035246372223,0.0,0.25,0.0,0.161953657865524,50.2779083251953,0.0,0.0,-0.234380409121513,0.0,1.24381601810455,0.0,3.0,24.8194179534912,0.157591789960861,1.24080646038055,0.0,0.0,5.9316611289978,0.0,1.0,0.0,0.0,0.0,-1.73510003089905,0.0,0.0,0.0,240.0,0.0,88.0,8.0,0.0,232.110995292664,0.0,1.15856325626373,3.73283791542053,1.46273601055145,169.262893676758,1.59013366699219,0.0,-483.998565673828,0.0,0.0,0.0,2.0,-57.554859161377,0.0,0.0,0.0,50.5509,2.60365724563599,0.0,0.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0,8.0,1.0,59.3485984802246,0.0,1.42538261413574,3.0,0.0,0.260778665542603,,,12.0714285714286,0.0,5.77777777777778,1.0,3.27272727272727,16.9228973388672,,19.0,0.169798538088799,6.08364343643188,0.0,,5.88526725769043,0.0,0.0,0.360317379236221,0.0,0.0,0.0,0.285714285714286,-0.373551696538925,7.94129467010498,0.0,0.535393893718719,0.0,-0.0523950606584549,0.0,,12.0714282989502,0.102062076330185,1.7217,62.3090400695801,0.0,5.77777767181396,0.0589255653321743,-64.5976333618164,0.0,0.0,0.0,3.27272725105286,-9.06058406829834,0.0,0.0,1.0,0.0,6.0,0.393262028694153,38.8871574401855,0.0,0.0,0.17385445535183,0.0,4.0,0.0,110.619178771973,14.0,9.21814155578613,8.29134082794189,16.0168724060059,64.0,0.0,4.45622777938843,30.7391014099121,0.0,0.0935132727026939,114.682182312012,3.25144290924072,602.039978027344,-0.386182099580765,266.009704589844,,5.85042238235474,2.31623077392578,275.780151367188,3.37545418739319,1.20743954181671,14.0687112808228,0.0,4.80735492706299,11.9989995956421,10.5520420074463,0.681578278541565,0.784730315208435,0.48455935716629,,6.66390228271484,1.41321527957916,2.0,0.283227741718292,,376.959228515625,5.50185585021973,28.0,0.14213827252388,14.0,4.76426362991333,2.11999988555908,0.0,4.44499206542969,0.0,,0.203206539154053,0.787269115447998,2.97924709320068,4.0,0.906486749649048,0.0,0.0,0.0,1.93728148937225,0.333333343267441,4.0,0.0,0.343418926000595,0.896182656288147,1.91445350646973,0.5,1.0,0.0,0.0,0.550363481044769,2.62074136734009,,0.0,,1.0,0.0,52.9000015258789,0.0,0.0,1.0,1.0,311.0,0.0,0.0,0.671000003814697,,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0320750139653683,0.0,,14.0,0.0185185186564922,0.0,6.0,0.639682650566101,0.0,0.0,0.0,0.0,0.0,,0.663177967071533,0.471282243728638,0.0338315106928349,16.268913269043,1.883549451828,15.5779161453247,0.0,0.0,4.0,0.179489955306053,19.8823909759521,52.9,2.3139021396637,0.0,0.0,14.0,21.7124824523926,2.98285889625549,,,17.7124824523926,723.63330078125,6.0,,0.0,3.63384199142456,,0.0,799.903076171875,0.435301899909973,116.173034667969,0.0,1012.77600097656,0.0,0.372466444969177,431.120300292969,1.0,0.0,1.0,0.0,967.39306640625,0.124845199286938,35.857006072998,0.0,710.018310546875,,0.0,0.0,0.149289771914482,0.0,1.0,-0.0553907789289951,0.0,0.0,0.0,-0.0133043779060245,39.5551490783691,5.0,0.0,0.0253563448786736,,0.200000002980232,1.0,2.0,18.4928913116455,-0.0583226270973682,0.0,0.0,0.0,2.38110160827637,6.0,8.0,0.0,1.0,0.0,0.686500012874603,0.0,0.0,0.0,168.0,0.0,64.0,7.0,2.0,180.121995925903,1.0,0.989852368831635,11.0317182540894,0.968090653419495,149.836669921875,0.976773977279663,,-155.340133666992,0.0,0.0,0.0,0.0,-21.7882957458496,,5.0,0.0,54.4218,2.07092022895813,0.0,0.0
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0,9.0,2.0,23.6989002227783,0.0,,3.0,0.0,,0.0,,14.409972299169,0.0,6.43786982248521,0.0,3.75,13.8336563110352,,22.0,,4.75505018234253,0.0,,10.751633644104,0.0,0.0,,0.0,0.0,0.0,0.210526315789474,,,0.0,,0.262188702821732,,0.0,,14.4099721908569,0.234708055853844,3.3799,,0.0,6.43787002563477,0.339345902204514,,0.0,1.0,0.0,3.75,,2.0,0.0,2.0,0.0,18.0,,,0.0,0.0,0.27817490696907,0.0,4.0,0.0,,18.0,9.94519424438477,8.99152183532715,16.0016937255859,90.0,0.0,4.8538122177124,30.9043445587158,0.0,,,3.31703281402588,423.070007324219,-0.401569694280624,,,,2.12089276313782,,3.41343760490417,1.34816884994507,,0.0,5.16992521286011,11.9937677383423,13.1209554672241,0.670200765132904,,,,8.5753870010376,,0.0,0.358190029859543,,,7.87128496170044,26.0,0.177748247981071,19.0,5.99172973632812,1.89999997615814,0.0,,0.0,,,1.34020686149597,4.71259737014771,4.0,,0.0,0.0,0.0,3.03443813323975,0.0,4.0,0.0,0.370790809392929,2.0730562210083,0.0,0.444444447755814,0.0,0.0,0.0,1.26126754283905,0.0,,0.0,,2.0,0.0,116.180000305176,0.0,1.0,2.0,1.0,630.0,0.200000002980232,0.0,2.62199997901917,,0.800000011920929,0.0,0.0,0.0733043998479843,0.0,0.0,2.0,0.0544982254505157,0.0,,19.0,0.0521887913346291,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,,,0.0269616395235062,,22.592321395874,,22.0997619628906,1.0,0.0,4.0,,31.2025985717773,116.18,2.81996774673462,0.0,0.0,19.0,26.5383224487305,3.73039531707764,,,27.8153190612793,885.028503417969,10.0,0.0,0.0,4.50892114639282,0.0,0.0,1019.95385742188,0.345009863376617,,2.0,1369.98657226562,0.0,,,1.0,0.0,1.0,2.0,1149.09899902344,0.0419318825006485,,0.0,1116.689453125,,0.0,0.0,0.514703989028931,0.0,0.0,-0.246210396289825,0.0,0.142857149243355,0.0,-0.0121598290279508,,1.0,0.0,0.0113497218117118,,0.595275402069092,3.0,6.0,,-0.0880708992481232,1.26253235340118,0.0,0.0,4.11402320861816,10.0,5.0,0.0,1.0,1.0,-0.164199993014336,0.0,0.0,0.0,270.0,1.0,90.0,8.0,0.0,240.129994392395,2.0,0.611194312572479,,0.706646740436554,,0.619822919368744,,,0.0,0.0,0.0,0.0,,0.0,5.0,0.0,64.4645,,0.0,0.0
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,,6.0,0.0,38.8488998413086,0.0,0.890319406986237,3.0,0.0,0.296344727277756,,,10.0,0.0,5.76,1.0,5.53086419753086,13.5080699920654,,9.0,0.174274995923042,1.65096366405487,0.0,,1.31037068367004,0.0,0.0,0.405809789896011,0.0,0.0,0.0,0.555555555555556,-0.309112191200256,6.45368099212646,,0.436154961585999,0.0,-0.0638798773288727,0.0,,10.0,0.0,0.7448,67.084846496582,0.0,5.76000022888184,0.0,-51.099666595459,0.0,1.0,0.0,5.53086423873901,-10.5600509643555,0.0,0.0,3.0,0.0,3.0,0.493075340986252,46.5344657897949,0.0,0.0,0.17405204474926,0.0,5.0,0.0,98.2262115478516,10.0,7.69013404846191,5.90959453582764,16.0168724060059,38.0,,2.88920378684998,21.0319309234619,0.0,0.114452101290226,74.8205718994141,1.91947746276855,271.040008544922,-0.2979995906353,241.588607788086,,4.63573980331421,0.860496282577515,184.022125244141,3.34685683250427,0.532797813415527,11.4016599655151,0.0,4.32192802429199,11.9989995956421,7.98312759399414,0.200768440961838,0.527490973472595,0.544537663459778,,4.70190715789795,1.47376799583435,0.0,0.0642774477601051,,360.050170898438,3.69249796867371,20.0,0.0,9.0,2.0790114402771,1.67999994754791,0.0,3.65084719657898,0.0,,0.191126838326454,0.61237245798111,1.56355690956116,4.0,0.885547876358032,0.0,0.0,0.0,0.891010880470276,0.16666667163372,4.0,0.0,0.0,0.235702261328697,2.2941734790802,0.5,1.0,0.0,0.0,0.0,0.894427180290222,,0.0,,0.0,0.0,49.7400016784668,0.0,0.0,0.0,0.0,134.0,0.0,0.0,-0.0130000002682209,,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,,9.0,0.0,0.0,0.0,0.594190180301666,0.0,0.0,0.0,0.0,0.0,,0.452604711055756,0.0223801601678133,0.0280425250530243,12.2689142227173,0.571014761924744,10.5779161453247,0.0,0.0,5.0,0.137955293059349,11.8823909759521,49.74,0.702015101909637,0.0,0.0,9.0,10.8823909759521,1.05889523029327,,,10.8821125030518,362.443756103516,0.0,,0.0,1.03240871429443,,0.0,361.171722412109,0.244337573647499,76.5925750732422,0.0,386.356079101562,0.0,0.391176760196686,309.702392578125,1.0,0.0,0.0,1.0,325.592193603516,0.0,37.3742370605469,1.0,270.526062011719,,0.0,0.0,0.199586123228073,0.0,1.0,-0.055811945348978,0.0,0.0,0.0,-0.0336085706949234,24.6056213378906,2.0,0.0,0.0163557380437851,,0.200000002980232,0.0,0.0,11.9354658126831,-0.057588666677475,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,1.0,0.149599999189377,0.0,0.0,0.0,81.0,0.0,38.0,5.0,1.0,132.077997207642,2.0,0.213109582662582,18.2032012939453,0.258598446846008,164.996032714844,0.165027290582657,,-125.680267333984,0.0,0.0,0.0,2.0,-25.9725780487061,,0.0,0.0,38.246,1.9125143289566,0.0,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0,4.0,0.0,20.1375007629395,0.0,0.552175760269165,0.0,0.0,0.217335656285286,0.0,0.0,4.16666666666667,0.0,1.25,0.0,0.75,9.43324184417725,0.0,2.0,0.220539540052414,0.0,0.0,0.0,2.0,0.0,0.0,0.364107519388199,0.0,0.0,0.16666667163372,0.0,-0.224001407623291,3.55603933334351,0.0,0.53305858373642,0.333333343267441,-0.0814619585871696,0.0,0.0,4.16666650772095,0.16666667163372,0.3218,32.040355682373,0.0,1.25,0.0,-19.7114429473877,0.0,1.0,0.0,0.75,-7.1684045791626,1.0,0.0,1.0,0.0,3.0,0.317672491073608,90.6816711425781,0.0,0.0,0.281163245439529,0.0,0.0,0.0,55.9566078186035,6.0,6.01651000976562,3.60095357894897,15.9977836608887,28.0,0.0,1.98310256004333,12.6447582244873,0.0,0.305693119764328,34.4248847961426,1.5046010017395,114.019996643066,-0.328829765319824,188.632934570312,0.0,2.60839986801147,0.786754488945007,116.048263549805,3.4194347858429,0.36615389585495,8.79306602478027,0.0,3.58496260643005,11.9969358444214,4.56891393661499,0.0,0.568383038043976,0.531845927238464,0.0,2.78769373893738,1.38257706165314,1.0,0.0,0.0,205.961151123047,2.6817479133606,12.0,0.0,6.0,1.60947573184967,1.67999994754791,0.0,2.2310094833374,0.0,0.0,0.429584622383118,0.577350258827209,1.13807117938995,2.0,0.69430685043335,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.5,0.5,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,28.0,0.0,0.0833333358168602,0.321000009775162,0.0,1.0,0.0,1.0,0.117354027926922,0.0,0.0,2.0,0.0340206921100616,0.0,0.0,6.0,0.0,0.0,0.0,0.635892510414124,0.0,0.0,0.0,0.0,0.0,0.0,0.391205370426178,0.00306916004046798,0.029641930013895,7.54893827438354,3.39097428321838,6.99627590179443,0.0,0.0,0.0,0.155278295278549,7.77074480056763,26.3,0.666666686534882,0.0,0.0,6.0,2.33209204673767,0.666666686534882,0.0,0.0,1.33209192752838,157.472045898438,0.0,0.0,0.0,0.0,0.0,0.0,167.345428466797,0.225592225790024,80.6230621337891,0.0,151.358871459961,0.0,0.507070124149323,182.496673583984,1.0,0.0,0.0,1.0,45.2725982666016,0.0,32.9581680297852,0.0,16.9022789001465,0.0,0.0,0.0,0.272486239671707,0.0,0.0,-0.140153273940086,0.0,0.0,0.0,0.0391573421657085,7.89103126525879,0.0,0.0,-0.0263363141566515,0.0,0.0,0.0,2.0,3.38290572166443,-0.00891087669879198,0.5,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,-0.0553999990224838,0.0,0.0,0.0,34.0,0.0,28.0,3.0,1.0,80.0419979095459,1.0,0.234708055853844,13.386604309082,0.136082768440247,108.009880065918,0.0,0.0,-66.4484100341797,0.0,0.0,0.0,1.0,-24.1651039123535,0.0,0.0,0.0,20.171,0.772854149341583,0.0,0.0
-InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,10.0,1.0,29.889799118042,0.0,,0.0,0.0,,0.0,0.0,13.4320987654321,0.0,5.76,0.0,3.48444444444444,19.0240707397461,0.0,20.0,,1.31037068367004,0.125,0.0,5.69378614425659,0.0,0.0,,0.0,0.0,0.0,0.222222222222222,,,0.0,,0.235702261328697,,0.0,0.0,13.4320983886719,0.287457466125488,2.723,,0.0,5.76000022888184,0.464041620492935,,0.0,0.0,0.0,3.48444437980652,,2.0,0.0,2.0,0.0,15.0,,,0.0,0.0,0.277926117181778,0.0,4.0,1.0,,17.0,10.4583520889282,10.0231809616089,31.9720726013184,86.0,0.0,5.58108901977539,32.2139282226562,0.0,,,4.29722547531128,512.080017089844,-0.332739949226379,,0.0,,2.59458684921265,,3.41429138183594,1.97146368026733,,0.0,5.08746290206909,11.9989995956421,12.4138488769531,1.03400409221649,,,0.0,8.05855083465576,,0.0,0.621705710887909,0.0,,7.64593553543091,27.0,0.378707021474838,18.0,5.50974941253662,1.57000005245209,0.0,,0.0,0.0,,1.44570577144623,4.50890254974365,5.0,,0.0,0.0,0.0,2.92683410644531,0.5,5.0,0.5,0.25,2.2708842754364,0.917132139205933,0.5,1.24957597255707,0.0,0.0,1.42817711830139,1.54438960552216,0.0,0.0,0.0,1.0,0.0,115.360000610352,0.0,1.0,1.0,0.0,564.0,0.0,0.0,1.76800000667572,0.0,1.0,0.0,0.0,0.113077633082867,0.0,0.0,3.0,0.111281804740429,0.0,0.0,18.0,0.113859154284,0.0,10.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0350812897086143,,26.89111328125,,24.4677867889404,0.0,0.0,4.0,,35.2422065734863,115.36,2.53411293029785,0.0,0.0,18.0,28.0728435516357,3.46912670135498,0.0,0.0,30.5556964874268,1015.96612548828,10.0,0.0,0.0,3.8432080745697,0.0,1.0,1167.32690429688,0.573985159397125,,1.0,1578.62353515625,0.0,,,1.0,0.0,0.0,0.0,1215.4697265625,0.0239986199885607,,0.0,1168.18774414062,0.0,0.0,0.0,0.438662737607956,0.0,1.0,-0.223808884620667,1.0,0.0,0.0,-0.0849646776914597,,0.0,0.0,0.246934324502945,0.0,0.5,4.0,4.0,,-0.225437447428703,0.666666686534882,0.0,0.0,2.52506470680237,10.0,4.0,0.0,0.0,0.0,0.187299996614456,0.0,0.0,0.0,270.0,1.0,86.0,9.0,2.0,244.190997123718,2.0,0.755916893482208,,1.11664545536041,,0.981002986431122,0.0,,0.0,0.0,0.0,0.0,,0.0,3.0,0.0,65.9477,,0.0,0.0
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.0,10.0,2.0,99.7927017211914,0.0,2.02137470245361,0.0,0.0,0.413236081600189,0.0,0.0,17.4156378600823,2.0,6.9575,0.0,3.02140309155767,18.178897857666,0.0,44.0,0.0803537666797638,17.0366878509521,0.0,0.0,25.5196952819824,0.0,0.0,0.43119353055954,0.0,4.62402105331421,0.0,0.0740740740740741,-0.796496212482452,13.8173770904541,0.0,0.416411280632019,0.0680413842201233,-0.0753663256764412,0.0,0.0,17.4156379699707,0.492833852767944,3.5601,165.470108032227,0.0,6.95749998092651,0.861536383628845,-305.654663085938,0.0,1.0,0.0,3.02140307426453,-28.9217567443848,1.0,0.0,0.0,1.0,9.0,0.421114474534988,195.447982788086,0.0,0.0,0.295191198587418,0.0,2.0,0.0,218.278961181641,24.0,13.1256303787231,12.6391267776489,15.9979343414307,134.0,0.0,7.52967071533203,47.7431030273438,0.0,0.315505921840668,403.202606201172,5.71003770828247,1129.0400390625,-0.361399173736572,352.361297607422,0.0,20.8740787506104,4.31972551345825,650.878112792969,4.90078210830688,3.20492029190063,33.6964111328125,0.0,5.58496236801147,11.8500003814697,16.7338409423828,2.32557106018066,0.688110589981079,0.38110089302063,0.0,11.6090278625488,1.21862661838531,0.0,1.33225119113922,0.0,424.02685546875,10.7621765136719,38.0,0.825172066688538,27.0,9.46805286407471,3.22000002861023,0.0,6.08616352081299,0.0,0.0,0.159760817885399,1.80543994903564,8.2356071472168,4.0,0.684494078159332,0.0,0.0,0.0680413842201233,7.29465103149414,0.0,4.0,0.0,0.611773610115051,5.15149354934692,0.0,0.5,0.0,0.0958191603422165,0.0,3.75248956680298,0.0,0.0,0.0,0.0,2.0,0.0,66.7600021362305,0.0,0.0,2.0,0.0,1164.0,0.0,0.0,1.61300003528595,0.0,1.0,0.0,1.0,0.0255155190825462,0.0,0.0,2.0,0.148728296160698,0.0,0.0,27.0,0.193665519356728,0.0,18.0,0.56880646944046,0.0,0.0,0.0,0.0,0.0,0.0,1.0506933927536,3.70793533325195,0.0543951243162155,27.0978755950928,1.26108980178833,28.6604595184326,0.0,0.0,2.0,0.146292224526405,43.763298034668,66.76,4.69902896881104,0.0,0.0,27.0,48.317195892334,8.4784049987793,0.0,0.0,47.9851036071777,1788.55285644531,18.0,0.0,0.0,13.1987810134888,0.0,0.0,2205.14819335938,0.717335224151611,85.2477569580078,0.0,3354.70263671875,0.0255155190825462,0.195106759667397,1144.28747558594,1.0,0.0,2.0,1.0,3632.486328125,0.190074488520622,80.3839492797852,0.0,3387.58374023438,0.0,0.0243760403245687,0.0,0.378451496362686,0.0,0.0,-0.21822714805603,0.0,0.0,0.0,0.0759906694293022,142.657363891602,14.0,0.0,-0.0209609065204859,0.0,0.348119169473648,6.0,0.0,58.595157623291,0.00423676846548915,0.721124768257141,0.0,0.0,6.37087631225586,18.0,0.0,3.86431336402893,4.0,0.0,1.92560005187988,1.0,0.0,0.0,394.0,0.0,134.0,9.0,0.0,304.215991973877,1.0,1.69828367233276,6.88440275192261,2.65164566040039,267.113525390625,3.36120462417603,0.0,-493.409362792969,0.0,0.0,0.0,0.0,-46.6875419616699,0.0,12.0,0.0,87.9531,5.7098388671875,0.0,0.0
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.0,15.0,3.0,23.2910003662109,0.0,2.1237461566925,0.0,0.0,0.11406172066927,0.0,0.0,24.638671875,0.0,10.7448015122873,0.0,6.75,25.6128978729248,0.0,47.0,0.345087617635727,12.0717220306396,0.25,0.0,19.1076068878174,0.0,0.0,0.546991229057312,0.0,0.0,0.0,0.21875,-1.16695594787598,22.9623641967773,0.0,0.275431424379349,0.0,-0.0697246864438057,0.0,0.0,24.638671875,0.23814482986927,6.0215,274.942535400391,0.0,10.7448015213013,0.329094469547272,-586.564880371094,1.0,0.0,0.0,6.75,-35.0467834472656,0.0,1.0,0.0,0.0,30.0,0.350348919630051,48.9914588928223,0.0,0.0,,2.0,7.0,2.0,227.702697753906,30.0,,15.5090932846069,,156.0,0.0,9.09359264373779,53.9291038513184,0.0,0.0691018402576447,485.782989501953,6.7988429069519,1246.11999511719,,321.171783447266,0.0,17.9517879486084,4.48233270645142,685.190795898438,,3.01777005195618,25.3207702636719,0.0,5.90689039230347,,21.8885402679443,2.0588219165802,0.818422377109528,0.538519382476807,0.0,14.1468858718872,1.16429972648621,0.0,1.09027087688446,0.0,659.983337402344,13.8722171783447,44.0,0.655505359172821,32.0,10.0990676879883,2.11999988555908,0.0,18.2194900512695,0.0,0.0,0.138939648866653,3.19487428665161,8.17313480377197,8.0,0.930898189544678,0.0,0.0,0.288675129413605,6.82468318939209,0.0,3.0,0.200000002980232,0.783269762992859,4.68100070953369,0.0,0.466666668653488,0.679617702960968,0.117851130664349,0.0,3.2804319858551,0.0,0.0,0.0,0.0,2.0,0.0,155.089996337891,0.0,2.0,3.0,0.0,2579.0,0.0,0.0,6.52899980545044,0.0,0.875,0.0,0.0,0.0,0.0,0.0,5.0,0.0801875367760658,0.0,0.0,32.0,0.0944978967308998,0.0,18.0,0.453008770942688,0.0,0.0,0.0,0.0,0.0,0.0,0.966452956199646,2.17710018157959,0.0357146263122559,42.9889869689941,0.0558709464967251,44.5499572753906,0.0,0.0,7.0,0.0924881398677826,57.5307807922363,181.28,5.32076215744019,0.0,0.0,32.0,59.4565315246582,7.57592582702637,0.0,0.0,60.392936706543,2021.43090820312,18.0,0.0,0.0,10.6086912155151,0.0,0.0,2369.26123046875,0.944983303546906,-66.6312103271484,0.0,3345.28002929688,0.0323152802884579,0.131987690925598,1512.533203125,1.0,0.0,1.0,0.0,3422.28100585938,0.144504502415657,74.7538146972656,0.0,3185.31860351562,0.0,0.00932861771434546,0.0,0.396994560956955,0.0,0.0,-0.116567030549049,0.0,0.0,0.0,0.00232036551460624,216.280822753906,18.0,0.0,-0.116598188877106,0.0,3.40521645545959,7.0,0.0,91.9750900268555,-0.033052921295166,0.0,0.0,0.0,5.76800155639648,18.0,3.0,0.0,0.0,0.0,-1.47549998760223,0.0,0.0,0.0,724.0,2.0,156.0,14.0,0.0,416.285992622375,6.0,1.58587408065796,2.02602529525757,1.94636559486389,387.803009033203,2.2173900604248,0.0,-827.342407226562,0.0,0.0,0.0,0.0,-49.433048248291,0.0,11.0,0.0,111.5428,2.61912679672241,0.0,0.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,5.0,0.0,30.1049995422363,0.0,0.420387774705887,3.0,0.0,0.226712942123413,0.0,0.0,6.0,0.0,5.0,1.0,5.33333333333333,7.92603492736816,0.0,3.0,0.260206133127213,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.452324569225311,0.0,0.0,0.0,0.4,-0.212523996829987,4.51970529556274,0.0,0.551105201244354,0.0,-0.0357555337250233,0.0,0.0,6.0,0.0,1.2752,45.9487266540527,0.0,5.0,0.0,-21.5889358520508,0.0,1.0,0.0,5.33333349227905,-3.63217329978943,0.0,0.0,1.0,0.0,3.0,0.409676998853683,19.4091529846191,0.0,0.0,0.278419822454453,0.0,2.0,0.0,55.6348037719727,6.0,7.3533353805542,4.16352224349976,31.9742794036865,18.0,0.0,1.96870362758636,14.3739652633667,0.0,0.0608968622982502,26.1399250030518,0.903224468231201,70.0199966430664,-0.270213574171066,174.556045532227,0.0,3.56041717529297,0.414035707712173,82.0148849487305,5.09762191772461,0.176353126764297,11.1709280014038,0.0,3.58496260643005,11.9971828460693,4.8284273147583,0.079056940972805,0.45751953125,0.445509105920792,0.0,2.91421365737915,1.40629124641418,0.0,0.0,0.0,299.312561035156,1.70710682868958,11.0,0.0,5.0,0.95710676908493,1.67999994754791,0.0,3.07464194297791,0.0,0.0,0.286530375480652,0.0,0.5,2.0,0.939103126525879,0.0,0.0,0.0,0.25,0.0,2.0,0.0,0.0,0.0,1.5,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.4500007629395,0.0,0.0,0.0,0.0,35.0,0.0,0.0,1.72099995613098,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.547675430774689,0.0,0.0,0.0,0.0,0.0,0.0,0.257324457168579,0.576384663581848,0.0350491590797901,12.4877414703369,5.55077266693115,7.00215578079224,0.0,0.0,2.0,0.0930122062563896,6.27964925765991,44.45,0.0,1.0,0.0,5.0,4.83597040176392,0.0,0.0,0.0,3.66978526115417,248.743774414062,0.0,0.0,0.0,0.0,0.0,0.0,215.699356079102,0.0,30.3903923034668,0.0,169.27311706543,0.0,0.575069785118103,149.750900268555,1.0,0.0,0.0,0.0,122.012886047363,0.0,22.5669918060303,1.0,74.9450073242188,0.0,0.0,0.0,0.10820547491312,0.0,0.0,-0.0777033120393753,0.0,0.0,0.0,0.0275007374584675,10.7179565429688,1.0,0.0,-0.00359480432234704,0.0,0.0,0.0,0.0,4.87381410598755,-0.000386507163057104,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,1.0,0.759199976921082,0.0,0.0,0.0,38.0,0.0,18.0,4.0,0.0,94.1180000305176,0.0,0.0,11.1616172790527,0.0,144.165664672852,0.0,0.0,-67.7360076904297,0.0,0.0,0.0,1.0,-11.3960647583008,0.0,0.0,1.0,30.09,1.02467572689056,0.0,0.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,1.0,0.0,11.0434999465942,0.0,0.239530131220818,0.0,0.0,0.253036051988602,0.0,0.0,1.33333333333333,0.0,0.222222222222222,0.0,0.0,6.28882789611816,0.0,0.0,0.213555127382278,1.0,0.0,0.0,0.0,0.353553384542465,0.0,0.21927747130394,0.0,0.0,0.0,0.0,-0.0824412629008293,1.85840117931366,0.0,0.571428596973419,0.0,-0.0824412629008293,0.0,0.0,1.33333337306976,0.0,0.0166,8.46699237823486,0.0,0.222222223877907,0.0,-3.1833164691925,0.0,0.0,0.0,0.0,-3.1833164691925,1.0,0.0,2.0,0.0,0.0,0.207977369427681,43.0885238647461,0.0,0.0,0.0920329913496971,0.0,0.0,0.0,30.1461524963379,3.0,3.97737240791321,1.8224618434906,15.9974164962769,12.0,0.0,1.07735025882721,6.98917198181152,0.0,0.21927747130394,11.3339824676514,0.61237245798111,43.0099983215332,-0.397339552640915,153.413757324219,0.0,1.8384565114975,0.0,57.6786308288574,3.54168629646301,0.0,9.3559045791626,0.0,2.58496260643005,11.997163772583,2.12132024765015,0.0,0.484106153249741,0.730319082736969,0.0,1.5,1.50972497463226,0.0,0.0,0.0,153.413757324219,1.06066012382507,7.0,0.0,3.0,0.0,1.57000005245209,0.0,1.14862847328186,0.0,0.0,0.187773495912552,0.0,0.0,1.0,0.780722558498383,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.20412415266037,0.0,0.0,0.0,3.0,0.0,0.0,-0.189999997615814,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.780722558498383,0.0,0.0,0.0,0.0,0.0,0.0,0.293526530265808,0.0171348098665476,0.0476121939718723,3.77446913719177,2.6101086139679,3.66418385505676,0.0,0.0,0.0,0.128890424966812,0.0,12.53,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,43.9687728881836,0.0,0.0,0.0,0.0,0.0,0.0,43.8190040588379,0.0,110.325233459473,0.0,0.0,0.0,1.0,73.8785247802734,1.0,0.0,0.0,0.0,0.0,0.0,25.5558013916016,0.0,0.0,0.0,0.0,0.0,0.181732878088951,0.0,0.0,-0.0908664390444756,0.0,0.0,0.0,0.0,2.91568183898926,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.927902340888977,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.130899995565414,0.0,0.0,0.0,6.0,0.0,12.0,0.0,0.0,40.0209989547729,0.0,0.0,43.0885238647461,0.0,43.0885238647461,0.0,0.0,-16.1998958587646,0.0,0.0,0.0,1.0,-16.1998958587646,0.0,0.0,0.0,10.819,0.470242500305176,0.0,0.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,3.0,8.0,0.0,56.1287002563477,0.0,0.87349808216095,2.0,0.0,0.347104907035828,0.0,0.0,14.0,0.0,8.32,0.0,7.04,28.5644836425781,0.0,15.0,0.179676935076714,4.17312145233154,0.0,0.0,0.0,0.0,0.0,0.476328909397125,0.0,0.0,0.0,0.692307692307692,-0.752542614936829,10.9197473526001,0.0,0.459947735071182,0.0,-0.0891211554408073,3.0,0.0,14.0,0.0,2.8607,130.127807617188,0.0,8.31999969482422,0.0,-205.586364746094,0.0,0.0,0.0,7.03999996185303,-24.3469181060791,0.0,0.0,6.0,0.0,5.0,0.274109154939651,81.9753036499023,0.0,0.0,0.4540795981884,0.0,9.0,0.0,143.061187744141,14.0,6.59544563293457,9.94847011566162,34.9710578918457,56.0,0.0,5.86736965179443,31.9395160675049,0.0,0.156838044524193,226.019546508789,3.56560683250427,443.079986572266,-0.282609671354294,273.709716796875,0.0,13.2912750244141,1.8172310590744,432.428588867188,3.52768158912659,1.13718342781067,25.4293365478516,0.0,4.80735492706299,11.9985628128052,10.8639612197876,0.808054089546204,0.701566994190216,0.493838638067245,0.0,6.6819806098938,1.22789549827576,0.0,0.352955520153046,0.0,440.699554443359,5.12132024765015,26.0,0.190254852175713,13.0,3.40165042877197,1.24000000953674,0.0,6.25595140457153,0.0,0.0,0.287396132946014,0.926776707172394,2.18566012382507,4.0,0.843161940574646,0.0,0.0,0.176776692271233,1.81066012382507,0.0,4.0,0.0,0.0,0.717830061912537,0.0,0.5,0.0,0.0,0.0,0.375,0.0,0.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,343.0,1.5,0.0,1.60500001907349,0.0,1.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.523671090602875,0.0,0.0,0.0,0.0,0.0,0.0,0.827337682247162,4.85673427581787,0.0486523061990738,45.8865509033203,7.12447643280029,29.5924949645996,0.0,0.0,9.0,0.0799925178289413,31.2348213195801,54.57,1.43566012382507,0.0,0.0,13.0,31.5213031768799,2.03033018112183,0.0,0.0,37.8250007629395,473.231994628906,0.0,0.0,0.0,2.18566012382507,0.0,0.0,463.309326171875,0.182665541768074,24.7445831298828,0.0,486.859802246094,0.0186432246118784,0.178247466683388,825.763671875,1.0,0.0,0.0,0.0,494.750061035156,0.0,72.0107192993164,0.0,508.587005615234,0.0,0.0,0.0,0.72691822052002,0.0,0.0,-0.600496709346771,0.0,0.0,0.0,0.420245885848999,64.1193618774414,0.0,0.0,-0.0550851002335548,0.0,0.0,0.0,0.0,32.4873008728027,-0.495197027921677,1.5,0.0,1.0,0.0,0.0,14.0,0.0,0.0,0.0,2.20379996299744,0.0,0.0,0.0,153.0,0.0,56.0,7.0,0.0,273.394994735718,1.0,0.290619105100632,0.512704849243164,0.3820461332798,248.965133666992,0.454724550247192,0.0,-393.335113525391,0.0,0.0,0.0,6.0,-46.5813827514648,0.0,0.0,0.0,57.6225,3.7902979850769,0.0,0.0
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.0,9.0,3.0,31.4605007171631,0.0,0.536984503269196,2.0,0.0,0.224751025438309,0.0,0.0,12.0714285714286,0.0,5.77777777777778,1.0,3.96,16.0148620605469,0.0,15.0,0.291401535272598,0.16666667163372,0.0,0.0,2.22550916671753,0.0,0.0,0.475538462400436,0.0,0.0,0.0,0.285714285714286,-0.655237793922424,10.0596103668213,0.0,0.510657250881195,0.117851130664349,-0.0722596123814583,0.0,0.0,12.0714282989502,0.151374712586403,1.9203,80.6330337524414,0.0,5.77777767181396,0.232307806611061,-111.103118896484,0.0,2.0,0.0,3.96000003814697,-12.2524509429932,1.0,0.0,2.0,0.0,12.0,0.309320777654648,84.0431289672852,0.0,0.0,0.228400766849518,0.0,4.0,2.0,88.9284973144531,14.0,10.1447868347168,8.11455249786377,31.9720726013184,64.0,0.0,4.55452919006348,26.2671375274658,0.0,0.204097896814346,122.533332824707,3.1928083896637,347.079986572266,-0.335782408714294,215.961975097656,0.0,7.12757301330566,2.06448912620544,297.570983886719,3.9799542427063,1.3185099363327,17.3092403411865,0.0,4.80735492706299,11.9989995956421,10.5520420074463,0.591188848018646,0.932992994785309,0.476131021976471,0.0,6.63022899627686,1.29610908031464,0.0,0.329299509525299,0.0,327.735382080078,5.8127236366272,23.0,0.137019068002701,14.0,4.0417742729187,1.24000000953674,0.0,7.26171827316284,0.0,0.0,0.160020217299461,0.992799282073975,3.11289405822754,6.0,0.795902073383331,0.0,0.0,0.0,1.78974807262421,0.0,5.0,1.19055080413818,0.16666667163372,1.25572001934052,0.755928933620453,0.444444447755814,0.721124768257141,0.0,0.0,0.70243114233017,0.635903894901276,0.0,0.0,0.0,2.0,0.0,131.570007324219,0.0,1.0,2.0,1.0,340.0,0.0,0.0,1.09899997711182,0.0,0.800000011920929,0.0,0.0,0.079056940972805,0.0,0.0,4.0,0.0748838111758232,0.0,0.0,14.0,0.0663094148039818,0.0,5.0,0.524461507797241,0.0,0.0,0.0,1.0,0.0,0.0,0.722648143768311,0.357603996992111,0.0420353189110756,23.89111328125,3.89751243591309,19.9418907165527,0.0,0.0,4.0,0.0533802472054958,29.7742938995361,131.57,1.76964461803436,0.0,0.0,14.0,24.4680519104004,2.23134541511536,0.0,0.0,22.2126979827881,745.854064941406,0.0,0.0,0.0,2.29900169372559,0.0,0.0,829.302612304688,0.382312327623367,20.1454620361328,0.0,1041.14135742188,0.0,0.243494555354118,567.3837890625,1.0,0.0,1.0,3.0,783.014221191406,0.0263523142784834,47.0641937255859,0.0,673.388610839844,0.0,0.0,0.0,0.306486457586288,0.0,0.0,-0.209602192044258,0.0,0.0,0.0,0.154275611042976,40.4074401855469,0.0,0.0,-0.178969472646713,0.0,0.650697648525238,0.0,0.0,21.5315780639648,0.152727723121643,0.0,0.0,0.0,1.19055080413818,0.0,6.0,0.0,0.0,1.0,0.59799998998642,0.0,0.0,0.0,190.0,1.0,64.0,8.0,1.0,208.157998085022,2.0,0.62237012386322,7.17715406417847,0.679357886314392,195.816513061523,0.499705821275711,0.0,-269.812835693359,0.0,0.0,0.0,1.0,-29.754955291748,0.0,0.0,0.0,55.1635,2.26090788841248,0.0,0.0
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,10.0,0.0,61.7322006225586,0.0,0.510223031044006,0.0,0.0,0.123990185558796,0.0,,11.1111111111111,0.0,5.10416666666667,0.0,2.83111111111111,22.9688987731934,,17.0,0.385150015354156,7.43807697296143,0.0,0.0,10.8086843490601,0.577350258827209,0.0,0.291955649852753,0.0,0.0,0.40824830532074,0.333333333333333,-0.451603591442108,17.5074901580811,0.0,0.398881435394287,0.0,-0.0710867270827293,0.0,0.0,11.1111106872559,0.25,1.2418,78.6785202026367,0.0,5.10416650772095,0.353553384542465,-121.701713562012,0.0,0.0,0.0,3.76923084259033,-19.1570167541504,2.0,0.0,4.0,0.0,8.0,0.310710489749908,96.714225769043,0.0,0.0,0.107248842716217,0.0,6.0,0.0,190.80940246582,16.0,8.2209587097168,8.92552185058594,15.9989681243896,84.0,0.0,5.48871374130249,33.6631011962891,0.0,0.186303362250328,295.148315429688,4.00755071640015,784.039978027344,-0.391443938016891,367.561584472656,,12.4877014160156,2.14869022369385,568.552612304688,4.70726680755615,1.22457730770111,24.0554141998291,0.0,5.0,11.996711730957,10.7946825027466,0.797466158866882,0.988411009311676,0.588958144187927,0.0,7.89897966384888,1.29855012893677,2.0,0.427195847034454,0.0,422.408050537109,6.94010877609253,30.0,0.23789669573307,18.0,4.67423439025879,2.33999991416931,0.0,14.8265104293823,0.0,0.0,0.0680282711982727,0.816496610641479,3.44684481620789,4.0,0.813696622848511,0.0,0.0,0.0,2.67354035377502,0.0,4.0,0.0,0.0,1.79911375045776,0.0,0.5,0.0,0.0,0.0,1.19570577144623,0.0,,0.0,0.0,0.0,0.0,43.5200004577637,0.333333343267441,0.0,0.0,0.0,509.0,1.17598414421082,0.235702261328697,0.569999992847443,0.0,1.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0758903026580811,0.0,0.0,18.0,0.0782360136508942,0.0,6.0,0.708044350147247,0.0,0.0,0.0,0.0,0.0,0.0,1.09521901607513,0.0259210001677275,0.0463386289775372,19.0978755950928,0.128363832831383,20.6567363739014,0.0,0.0,6.0,0.029143126681447,20.6567363739014,43.52,1.10172760486603,0.0,0.0,18.0,20.5414905548096,1.40824830532074,0.0,0.0,17.1028366088867,714.406616210938,6.0,0.0,0.0,1.83155286312103,0.0,0.0,814.649597167969,0.371785014867783,216.000915527344,0.0,889.694152832031,0.0,0.239195823669434,802.990051269531,1.0,0.0,0.0,0.0,830.741027832031,0.0,60.9581184387207,0.0,705.812133789062,,0.0,0.0,0.666455984115601,0.0,0.0,-0.286281794309616,0.0,0.0,0.0,-0.177387833595276,74.7860336303711,6.0,0.0,0.11322183907032,,0.0,2.0,2.0,40.8571472167969,0.119487747550011,0.0,0.0,0.0,1.53261888027191,6.0,2.0,0.0,0.0,0.0,-0.160999998450279,0.0,0.0,0.0,280.0,0.0,84.0,9.0,0.0,208.127994537354,0.0,0.33905890583992,9.08043003082275,0.359042286872864,151.560668945312,0.391287118196487,,-234.437484741211,0.0,0.0,0.0,4.0,-36.9027061462402,0.0,4.0,0.0,56.912,2.17075705528259,0.0,0.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0,7.0,1.0,14.4237003326416,0.0,0.0869079977273941,0.0,0.0,0.313312917947769,0.0,0.0,10.0833333333333,0.0,4.296875,0.0,2.49307479224377,11.2576560974121,0.0,16.0,0.256979703903198,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.409269422292709,0.0,0.0,0.0,0.166666666666667,-0.396343916654587,8.11153411865234,0.0,0.448170512914658,0.117851130664349,-0.0578569173812866,0.0,0.0,10.0833330154419,0.253436774015427,1.7088,62.3364677429199,0.0,4.296875,0.244929805397987,-60.3677597045898,0.0,0.0,0.0,2.49307489395142,-8.81227684020996,0.0,0.0,0.0,0.0,11.0,0.115243017673492,31.3593196868896,0.0,0.0,0.175470590591431,0.0,2.0,0.0,89.97509765625,12.0,8.158766746521,13.3237657546997,16.0169315338135,56.0,0.0,9.11863040924072,22.2603435516357,0.0,0.0803526490926743,87.1335067749023,6.98641395568848,268.049987792969,-0.372166901826859,230.54508972168,0.0,6.45265865325928,5.09321546554565,223.264022827148,3.57327485084534,3.88431334495544,16.5337829589844,0.0,4.58496236801147,11.9989995956421,14.4244394302368,1.76038193702698,0.729540884494781,0.482885956764221,0.0,9.66594505310059,1.04629945755005,0.0,1.07954955101013,0.0,358.911804199219,8.35203170776367,20.0,0.621914625167847,12.0,6.38686609268188,1.67999994754791,0.0,5.48317766189575,0.0,0.0,0.132277294993401,1.46423423290253,5.5659065246582,4.0,0.919647336006165,0.0,0.0,0.176776692271233,3.55050802230835,0.0,2.0,0.0,0.0833333358168602,2.33011746406555,0.825481832027435,0.428571432828903,0.0,0.0,0.0,1.62145793437958,0.965489387512207,0.0,0.0,0.0,1.0,0.0,69.3899993896484,0.0,1.0,0.0,0.0,198.0,0.0,0.0,1.20899999141693,0.0,0.75,0.0,1.0,0.0456435456871986,0.0,0.0,1.0,0.0735306888818741,0.0,0.0,12.0,0.0750136449933052,1.0,6.0,0.590730547904968,0.0,0.0,0.0,0.0,0.0,0.0,0.572074174880981,0.719612896442413,0.0423648618161678,15.0433835983276,0.8985475897789,14.1034860610962,0.0,0.0,2.0,0.0107141258195043,18.767578125,81.07,2.63327765464783,0.0,0.0,12.0,19.2107582092285,4.59542989730835,0.0,0.0,13.519003868103,1106.587890625,6.0,0.0,0.0,4.79465436935425,0.0,0.0,1254.04626464844,1.1253889799118,70.8190383911133,0.0,1661.89782714844,0.111803397536278,0.358369529247284,377.945617675781,1.0,0.0,0.0,0.0,1510.95178222656,0.0263523142784834,39.1136665344238,0.0,1443.50720214844,0.0,0.0,0.0,0.229153513908386,0.0,0.0,-0.0825120359659195,0.0,0.25,0.0,-0.0231492687016726,23.9552326202393,6.0,0.0,0.0242553763091564,0.0,0.5,3.0,0.0,14.6326169967651,-0.0857987850904465,0.333333343267441,0.0,0.0,1.65096366405487,6.0,2.0,0.0,0.0,0.0,-0.848299980163574,0.0,0.0,0.0,122.0,1.0,56.0,6.0,1.0,160.087996482849,2.0,1.77220225334167,4.09258890151978,2.76216554641724,159.726043701172,2.30330276489258,0.0,-154.681594848633,0.0,0.0,0.0,0.0,-22.5798835754395,0.0,3.0,0.0,46.2284,2.54144835472107,0.0,0.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,,4.0,1.0,34.5055999755859,,0.00881668832153082,0.0,0.0,0.371587008237839,,,5.14285714285714,0.0,2.34375,,1.5,6.9924488067627,,5.0,0.219979539513588,6.08364343643188,0.0,,3.04182171821594,0.0,0.0,0.322327673435211,0.0,0.0,0.0,0.0,-0.184992119669914,4.97105360031128,,0.494464188814163,0.0,-0.0360544472932816,0.0,,5.14285707473755,0.102062076330185,1.2688,28.2429008483887,0.0,2.34375,0.102062076330185,-16.2093238830566,0.0,0.0,0.0,1.5,-3.15915203094482,0.0,,0.0,0.0,7.0,0.275611728429794,21.8537044525146,,,0.0978959873318672,0.0,0.0,,59.3787994384766,7.0,7.33338356018066,3.96410155296326,14.003077507019,30.0,,2.19935870170593,16.3275508880615,0.0,0.0738276764750481,34.0790138244629,1.41068363189697,154.009994506836,-0.302463263273239,200.597534179688,,4.64573574066162,0.799572467803955,115.128059387207,5.40718269348145,0.453038930892944,15.6945419311523,,3.80735492706299,11.8500003814697,5.11288404464722,0.256600111722946,0.48710572719574,0.530342638492584,,3.3938467502594,1.3004184961319,0.0,0.0370370373129845,,274.155914306641,2.74318218231201,14.0,0.0,7.0,1.89384686946869,2.00999999046326,,3.11505794525146,0.0,,0.216230019927025,0.288675129413605,1.30671286582947,1.0,0.926172316074371,0.0,,0.0,0.901047587394714,0.0,1.0,0.0,0.0,0.20412415266037,0.0,0.25,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,26.0200004577637,0.0,,0.0,0.0,42.0,0.0,0.0,0.535000026226044,,0.333333343267441,,,0.0,0.0,,1.0,0.0320750139653683,0.0,,7.0,0.0185185186564922,1.0,6.0,0.677672326564789,0.0,0.0,,0.0,0.0,,0.388933509588242,0.0427248887717724,0.0530203767120838,7.35998821258545,6.46722555160522,7.16618537902832,,0.0,0.0,0.00177360558882356,8.33237075805664,26.02,0.40824830532074,0.0,,7.0,5.33237028121948,0.433012694120407,,,1.16618525981903,300.981719970703,6.0,,0.0,0.40824830532074,,,311.011962890625,0.0962250456213951,105.185432434082,,344.347229003906,0.0,0.526972889900208,169.887512207031,1.0,0.0,,0.0,205.845489501953,0.0,26.3670063018799,0.0,34.5240516662598,,0.0,0.0,0.0153829231858253,0.0,,-0.00502963690087199,,0.0,0.0,-0.00247410940937698,10.8196048736572,6.0,,-0.000180991701199673,,0.0,1.0,0.0,5.7978196144104,-6.7234004745842e-06,0.0,,,0.0,6.0,0.0,0.0,0.0,0.0,0.206699997186661,0.0,,,45.0,0.0,30.0,3.0,0.0,86.072998046875,,0.111111111938953,11.5163097381592,0.0962250456213951,95.4121017456055,0.0740740746259689,,-54.759449005127,0.0,,,0.0,-10.6724643707275,,5.0,,30.8544,1.84717881679535,,
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,6.0,0.0,11.273699760437,0.0,0.25259917974472,0.0,0.0,0.439710050821304,0.0,0.0,11.0769230769231,0.0,4.48148148148148,0.0,2.47933884297521,9.0712423324585,0.0,19.0,0.142386898398399,2.38110160827637,0.25,0.0,4.58575630187988,0.0,0.0,0.57096141576767,0.0,0.0,0.0,0.153846153846154,-0.377651870250702,6.80724048614502,0.0,0.498851299285889,0.0,-0.062790684401989,0.0,0.0,11.0769233703613,0.0680413842201233,2.8578,85.5254440307617,0.0,4.48148155212402,0.146608799695969,-56.5692253112793,0.0,0.0,0.0,2.47933888435364,-9.40554141998291,0.0,0.0,1.0,0.0,12.0,0.349990248680115,0.0,0.0,0.0,0.164609462022781,0.0,2.0,0.0,64.2665481567383,13.0,8.60916996002197,6.75947093963623,15.9979257583618,62.0,0.0,3.42152738571167,21.7287578582764,0.0,0.0,42.5079193115234,2.43548393249512,205.059997558594,-0.132685780525208,166.050674438477,0.0,3.30752015113831,1.67000353336334,109.831153869629,3.71671867370605,1.0071976184845,8.54590797424316,0.0,4.70043992996216,11.8900003433228,10.0080718994141,0.484665840864182,0.704401254653931,0.472289383411407,0.0,6.03658103942871,1.32113099098206,0.0,0.183000296354294,0.0,387.029693603516,5.60576343536377,19.0,0.07236647605896,13.0,4.13821697235107,1.57000005245209,0.0,3.56142926216125,0.0,0.0,0.198885351419449,1.13128232955933,3.31346035003662,4.0,1.0,0.0,0.0,0.0,1.93341875076294,0.0,0.0,0.0,0.429300367832184,1.08348917961121,0.908560276031494,0.5,0.0,0.0,0.0,0.54997193813324,1.88988161087036,0.0,0.0,0.0,0.0,0.0,68.2799987792969,0.0,2.0,0.0,0.0,234.0,0.0,0.0,2.68199992179871,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0240562614053488,0.0,0.0,13.0,0.0455728359520435,0.0,6.0,0.42903858423233,0.0,0.0,0.0,0.0,0.0,0.0,0.28377965092659,0.301181435585022,0.0220807529985905,16.8178520202637,0.600448906421661,15.5462341308594,0.0,0.0,2.0,0.0371074303984642,21.5420475006104,91.64,2.51677393913269,0.0,0.0,13.0,22.6538467407227,3.77983808517456,0.0,0.0,20.6774616241455,529.473999023438,6.0,0.0,0.0,4.35032272338867,0.0,0.0,603.23193359375,0.328635036945343,-54.9283409118652,0.0,803.134460449219,0.0,0.191561058163643,255.99365234375,1.0,0.0,0.0,0.0,762.645141601562,0.086066298186779,32.8477668762207,0.0,485.518005371094,0.0,0.0,0.0,0.113428935408592,0.0,0.0,0.00162364356219769,0.0,0.0,0.0,-0.00144386710599065,21.8157863616943,5.0,0.0,0.00485660415142775,0.0,1.44224953651428,3.0,0.0,12.3158092498779,-0.084684431552887,0.0,0.0,0.0,2.38110160827637,6.0,2.0,0.0,1.0,0.0,0.548799991607666,0.0,0.0,0.0,119.0,2.0,62.0,5.0,1.0,176.086996078491,4.0,0.710035920143127,8.74507331848145,0.826527535915375,220.979019165039,0.74670273065567,0.0,-146.162490844727,0.0,0.0,0.0,0.0,-24.3018608093262,0.0,3.0,0.0,48.823,2.9932119846344,0.0,0.0
\ No newline at end of file
+SMILES,SP-7,PPSA-2,DPSA-3,Weta1.unity,BCUTp-1h,PPSA-3,PetitjeanNumber,nAtomLC,WA.unity,khs.ssS,bpol,VPC-4,khs.sssCH,WNSA-1,THSA,MDEN-33,VPC-5,ALogP,AromaticBonds,khs.aasC,BCUTp-1l,WNSA-2,PolarSurfaceArea,C1SP2,VPC-6,WNSA-3,XLogP,khs.sOH,AcidicGroups,C1SP3,ATSc1,LogP,Kier1,Wnu1.unity,ATSc2,apol,VCH-4,SPC-4,geomShape,Kier2,ATSc3,MDEC-33,MolecularWeight,MDEO-11,VCH-5,khs.dssC,Kier3,ATSc4,MDEO-12,VCH-6,SPC-5,ATSc5,SPC-6,FPSA-1,VCH-7,FPSA-2,khs.sF,PNSA-1,FPSA-3,HBA1,khs.dO,VC-3,PNSA-2,VP-1,HBA2,VC-4,PNSA-3,RNCG,VP-2,Wlambda2.unity,VC-5,khs.aaCH,VP-3,ALogp2,TPSA,WT.unity,MDEC-11,VP-4,AMR,topoShape,nRotB,TopoPSA,MDEC-12,RPCG,VP-5,ECCEN,WK.unity,WPSA-1,Wlambda3.unity,SCH-4,MDEC-13,VP-6,WPSA-2,FNSA-1,SCH-5,VP-7,WPSA-3,SCH-6,khs.ssNH,FNSA-2,WD.unity,SCH-7,fragC,RHSA,FNSA-3,MDEO-22,nAtomLAC,BCUTc-1h,MolarRefractivity,Weta3.unity,khs.ssCH2,ATSm1,BCUTw-1h,ATSm2,FractionRotatableBonds,khs.sssN,WPOL,MDEN-22,BCUTc-1l,ATSm3,RNCS,nAtom,Wlambda1.unity,MLogP,ATSm4,KierShape1,MDEN-23,BCUTw-1l,ATSm5,KierShape2,C2SP2,SC-3,Weta2.unity,khs.dsN,KierShape3,RPCS,C2SP3,SP-2,khs.sNH2,MDEC-22,SC-4,SP-3,MDEC-23,SC-5,Wnu2.unity,khs.sCH3,SP-4,nAtomP,nHBAcc,WV.unity,khs.sCl,SP-5,RPSA,DPSA-1,RotatableBonds,SP-6,DPSA-2,PPSA-1,HeteroCycles,khs.ssO
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.70412415266037,100.279754638672,20.503589630127,0.486012816429138,8.88276863098145,12.527322769165,0.400000005960464,0.0,10.5044765472412,0.0,8.74565601348877,0.38490018248558,0.0,49.9266738891602,346.175689697266,0.0,0.5,1.94780004024506,11.0,0.0,6.89796876907349,-24.7911911010742,0.0,0.0,0.513200223445892,-2.76118969917297,3.22399997711182,0.0,0.0,0.0,0.0,2.8398,6.69421482086182,2.77761480482752e-09,0.0,22.9343433380127,0.0,0.942809045314789,0.846294403076172,2.93877553939819,0.0,1.0,120.109996795654,0.0,0.0,0.0,1.38271605968475,0.0,0.0,0.0555555559694767,1.5,0.0,1.88561809062958,0.583380579948425,0.0641500279307365,0.289678782224655,0.0,144.223510742188,0.036187756806612,0.0,0.0,0.16666667163372,-71.6144714355469,3.40470051765442,0.0,0.0,-7.97626686096191,0.123182572424412,2.34715056419373,2.32819414138794,0.0277777779847383,8.0,1.65868926048279,3.7939248085022,0.0,6.8400502204895,0.0,1.13290584087372,49.1528015136719,0.666666686534882,0.0,0.0,0.0,0.125589475035667,0.756600141525269,90.0,0.244717419147491,69.9109344482422,4.51185607910156,0.0,0.0,0.303561210632324,34.714412689209,0.416619420051575,0.0,0.153877794742584,4.33665466308594,0.16666667163372,0.0,-0.206873208284378,1.56556057929993,0.235702261328697,271.0,1.0,-0.0230410937219858,0.0,0.0,0.115228086709976,43.948,0.54245513677597,0.0,10.0,12.1501121520996,11.0,0.0,0.0,12.0,0.0,-0.18704180419445,14.0,1.64641845226288,18.0,1.89990245758054e-08,2.55999994277954,12.0,6.69421487603306,0.0,11.8500003814697,6.0,2.93877551020408,8.0,0.333333343267441,0.537092626094818,0.0,1.38271604938272,2.74217867851257,0.0,4.08907318115234,0.0,11.6786317825317,0.0,3.46632647514343,8.59655952453613,0.0833333358168602,0.340376764535904,0.0,2.85758924484253,10.0,0.0,17.3445262908936,0.0,2.31649661064148,0.0,57.7286643981934,0.0,1.14011943340302,171.894226074219,201.952178955078,0.0,0.0
+InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,1.42817711830139,,,,10.2141027450562,,0.5,4.0,,0.0,15.7444486618042,0.678539156913757,0.0,,,0.0,0.961624503135681,0.318199992179871,10.0,4.0,3.43381643295288,,132.68,1.0,0.836791634559631,,1.75300002098083,1.0,0.0,3.0,0.487411707639694,3.4424,13.4320983886719,,-0.289541035890579,29.9155502319336,0.0,2.53411293029785,,5.76000022888184,0.0506628677248955,3.38654565811157,246.182996749878,0.512992799282074,0.113077633082867,1.0,3.48444437980652,0.0501368045806885,0.75394743680954,0.107108667492867,3.46912670135498,-0.079084500670433,3.8432080745697,,0.111772589385509,,0.0,,,5.0,2.0,0.435922205448151,,5.38387537002563,5.0,0.0,,,3.9058837890625,,0.0239986199885607,3.0,2.50821900367737,0.101251237094402,,,0.0,1.85244131088257,26.1991996765137,1.0,3.0,132.679992675781,0.458566069602966,,0.960562527179718,270.0,,,,0.0,1.34123075008392,0.578781843185425,,,0.235702261328697,0.337810784578323,,0.287457466125488,0.0,,,0.464041620492935,353.079986572266,,,0.0,2.0,0.277924805879593,64.0358,,0.0,27.3055934906006,31.9720726013184,24.2737045288086,0.166666666666667,0.0,20.0,0.5,-0.372287660837173,35.7953948974609,,24.0,,1.57000005245209,27.7674541473389,13.4320987654321,0.338061690330505,11.9962682723999,31.497220993042,5.76,0.0,1.44570577144623,,1.0,3.48444444444444,,4.0,7.64593553543091,0.0,1.31037068367004,0.0,5.50974941253662,5.87101554870605,0.25,,1.0,4.50890254974365,16.0,3.0,,0.0,2.92683410644531,,,3.0,2.2708842754364,,,2.0,0.0
+InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,1.40636730194092,648.220520019531,56.5584602355957,0.442811459302902,8.48214435577393,25.0430507659912,0.461538463830948,5.0,52.1694450378418,0.0,24.7861042022705,0.579329073429108,1.0,148.702713012695,522.985534667969,0.090909093618393,0.566222429275513,-0.83380001783371,10.0,2.0,3.38429713249207,-280.12744140625,117.58,1.0,0.466391086578369,-18.7299613952637,2.2260000705719,0.0,0.0,1.0,0.573145031929016,0.2002,16.3718814849854,0.0379450172185898,-0.437883675098419,38.069896697998,0.0,2.52706789970398,0.813288390636444,7.85204076766968,0.233544304966927,1.67667174339294,266.1519947052,0.5,0.0634834766387939,1.0,5.37890625,-0.115356504917145,0.81649661064148,0.0650428757071495,2.96062827110291,0.0390556156635284,3.2269389629364,0.57899135351181,0.0592920705676079,1.09070885181427,0.0,250.210159301758,0.0421379394829273,4.0,2.0,0.587926506996155,-471.348052978516,5.84202003479004,4.0,0.0,-31.5154075622559,0.156257629394531,4.28437471389771,2.10563468933105,0.00878410506993532,2.0,2.28494334220886,0.695222437381744,71.3256607055664,20.4244937896729,0.5,1.39404094219208,49.9392013549805,0.857142865657806,5.0,,1.5201199054718,0.12481415271759,0.774913728237152,416.0,0.394221037626266,204.503128051758,17.543851852417,0.0,1.14585161209106,0.418258160352707,385.244750976562,0.42100864648819,0.235702261328697,0.229227945208549,14.8833665847778,0.318041384220123,2.0,-0.793099701404572,1.45077705383301,0.419897556304932,916.090026855469,0.879985988140106,-0.0530284568667412,0.200000002980232,2.0,0.278212875127792,72.6864,0.616393148899078,1.0,24.8978157043457,15.9989767074585,25.1247692108154,0.238095238095238,1.0,22.0,1.65096366405487,-0.330421835184097,34.3656005859375,3.9961359500885,35.0,0.775007724761963,1.67999994754791,27.0650539398193,16.3718820861678,1.15010142326355,11.9967241287231,23.7369327545166,7.85204081632653,5.0,1.5206207036972,0.391572415828705,1.0,5.37890625,0.942056834697723,0.0,8.77682495117188,0.0,3.02566862106323,0.0,6.30985593795776,7.10510301589966,0.16666667163372,0.103093601763248,2.0,4.72464942932129,10.0,5.0,101.223449707031,0.0,3.35837769508362,0.120013996958733,93.8909072875977,5.0,2.2778594493866,1119.56860351562,344.10107421875,2.0,1.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,1.38600671291351,120.669097900391,47.3810348510742,0.525441467761993,11.8445825576782,9.55171966552734,0.5,0.0,21.9728851318359,0.0,7.56603479385376,2.45212435722351,0.0,158.362350463867,473.622161865234,0.0,2.89048099517822,4.25909996032715,12.0,7.0,6.86269426345825,-137.22346496582,0.0,0.0,3.57990097999573,-17.9168014526367,4.27099990844727,0.0,0.0,0.0,0.142714470624924,6.6206,13.4320983886719,0.114766448736191,-0.0231912191957235,35.3539657592773,0.0,3.80681467056274,0.83266407251358,5.32544374465942,-0.0690544322133064,9.33325862884521,321.396991729736,0.0,0.0,0.0,2.55999994277954,0.0268668755888939,0.0,0.0448895953595638,5.32990312576294,0.0075004892423749,7.59777164459229,0.294027268886566,0.147867605090141,0.254779249429703,0.0,334.364318847656,0.0201673842966557,0.0,0.0,0.89687442779541,-289.73193359375,6.48943424224854,0.0,0.0,-37.8293151855469,0.147448465228081,5.27258253097534,1.48236501216888,0.368599057197571,5.0,4.38945341110229,18.1399326324463,0.0,10.2635440826416,0.0,2.48529291152954,83.0523986816406,1.0,1.0,0.0,0.0,0.141034826636314,1.57658743858337,220.0,0.305602580308914,65.9555969238281,7.60326910018921,0.0,0.0,0.923287570476532,57.1515579223633,0.705972731113434,0.0,0.493792295455933,4.52390623092651,0.12359693646431,0.0,-0.611736416816711,1.57727372646332,0.374108165502548,257.049987792969,1.0,-0.0798723548650742,0.0,0.0,0.142961367964745,76.928,0.527349889278412,0.0,55.5637664794922,34.9729766845703,27.7586860656738,0.0555555555555556,0.0,29.0,0.0,-0.172561705112457,45.5173721313477,9.13105201721191,22.0,1.17791056632996,2.23000001907349,75.5591125488281,13.4320987654321,0.0,11.9985237121582,51.1818656921387,5.32544378698225,10.0,1.32092034816742,0.524482369422913,0.0,2.56,0.660867929458618,0.0,7.36788129806519,0.0,3.83851957321167,0.0,6.67738246917725,12.614465713501,0.595967054367065,0.144430130720139,0.0,4.72052145004272,12.0,0.0,45.5124473571777,5.0,3.54300498962402,0.0,-195.106491088867,1.0,2.27921915054321,410.401031494141,139.257843017578,0.0,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,201.365386962891,60.4276504516602,0.427197813987732,5.44575548171997,23.6864261627197,0.333333343267441,2.0,2.75469613075256,0.0,8.47524166107178,0.0527046285569668,1.0,34.5780906677246,219.441909790039,0.0,0.0,-0.641600012779236,0.0,0.0,3.65949654579163,-26.3836307525635,32.76,0.0,0.0,-13.2256078720093,-0.861999988555908,1.0,0.0,2.0,0.277053087949753,-0.6225,3.20000004768372,0.124294184148312,-0.100388512015343,10.8847579956055,0.117851130664349,0.20412415266037,0.607325255870819,1.0,-0.0761098116636276,0.0,68.0309982299805,0.0,0.0,0.0,0.639999985694885,0.0379717871546745,0.333333343267441,0.0,0.0,0.0,0.0,0.733143985271454,0.0,0.55940043926239,0.0,96.059211730957,0.0658017620444298,2.0,0.0,0.117851130664349,-73.2946929931641,1.65710175037384,2.0,0.0,-36.7412261962891,0.515052974224091,1.13791596889496,0.590206503868103,0.0,0.0,0.439337313175201,0.411650568246841,140.524520874023,3.46920323371887,0.0,0.105409257113934,17.0060005187988,0.5,1.0,32.7599983215332,0.0,0.275024473667145,0.0,25.0,0.279183804988861,94.9977493286133,2.44779491424561,0.20412415266037,0.0,0.0,72.4847793579102,0.266856014728546,0.0,0.0,8.52631855010986,0.0,0.0,-0.203615352511406,1.30752611160278,0.0,101.019996643066,0.609617710113525,-0.102068468928337,0.0,0.0,0.10469364374876,16.8258,0.569364666938782,2.0,6.54893827438354,15.9977836608887,5.99627590179443,0.2,0.0,2.0,0.0,-0.393309623003006,3.66418385505676,26.8426666259766,11.0,0.431201785802841,1.57000005245209,3.10656094551086,3.2,0.0,11.9970207214355,0.0,1.0,0.0,0.20412415266037,0.310963600873947,0.0,0.326530612244898,12.2290506362915,1.0,1.85162401199341,0.0,0.5,0.0,0.98559856414795,2.0,0.0,0.170127391815186,0.0,0.40824830532074,0.0,2.0,6.84685850143433,0.0,0.0,0.390382289886475,167.848022460938,1.0,0.0,274.660095214844,263.9072265625,1.0,1.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,1.17533838748932,425.521148681641,55.6558837890625,0.312915295362473,11.9949417114258,21.9463481903076,0.5,2.0,24.4208507537842,,16.7164840698242,1.46950852870941,0.0,75.1693420410156,285.986694335938,0.0,2.1247763633728,0.0842000022530556,6.0,1.0,4.33389711380005,-127.640327453613,82.25,2.0,1.86323297023773,-14.3852977752686,2.11100006103516,,0.0,1.0,0.415953427553177,1.2522,13.4320983886719,0.195323973894119,-0.294875830411911,33.7275161743164,0.0,3.75820827484131,0.65050858259201,5.32544374465942,0.26962611079216,2.67269611358643,220.142994880676,0.75,0.0,3.0,2.29072308540344,-0.326041221618652,0.0,0.0445750132203102,7.24003458023071,0.146636709570885,8.61607551574707,0.587229549884796,0.0474097840487957,0.997137546539307,,176.146759033203,0.0514275915920734,5.0,,0.551823198795319,-299.103729248047,5.26710891723633,5.0,0.0441941730678082,-33.7095375061035,0.204258933663368,3.77830338478088,2.56297898292542,0.175469577312469,5.0,2.96345019340515,0.00708964001387358,140.755966186523,8.93801975250244,0.0,1.9982715845108,64.2021026611328,1.0,2.0,82.25,1.63976919651031,0.218649342656136,1.08343553543091,210.0,0.138444378972054,106.939971923828,4.62923145294189,0.0,1.17348229885101,0.519090533256531,181.588027954102,0.412770450115204,0.0,0.242734625935555,9.36544322967529,0.150174587965012,0.0,-0.700899481773376,1.2014696598053,0.25716707110405,628.049987792969,0.670161962509155,-0.0789926499128342,0.0,2.0,0.371319651603699,58.317,0.426647067070007,1.0,20.0433826446533,15.9969263076782,19.6610164642334,0.111111111111111,,31.0,0.5,-0.34783923625946,29.570405960083,2.61186099052429,29.0,1.74580943584442,2.23000001907349,35.3180313110352,13.4320987654321,0.0,11.8500003814697,35.7520942687988,5.32544378698225,5.0,1.29103946685791,0.461907297372818,,2.29072315558802,1.51964616775513,1.0,7.17953109741211,0.0,6.94562911987305,0.0680413842201233,6.324462890625,7.5181999206543,0.635379731655121,0.286750197410583,1.0,5.65824890136719,8.0,5.0,54.0722427368164,,3.53914260864258,0.329838037490845,74.4491500854492,2.0,2.31121063232422,724.624877929688,250.595916748047,1.0,
+InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,1.44624304771423,,,,7.93456888198853,,0.454545468091965,5.0,,0.0,16.4736557006836,0.508146584033966,0.0,,,0.0,0.526633381843567,-0.639100015163422,10.0,4.0,3.36992383003235,,130.47,1.0,0.457096070051193,,1.18900001049042,1.0,0.0,5.0,0.610772609710693,2.2374,14.4099721908569,,-0.278917700052261,29.5843448638916,0.0,2.61357235908508,,6.43787002563477,-0.194182813167572,3.08133912086487,244.121994972229,0.481411129236221,0.0544331036508083,1.0,3.99583768844604,0.37240868806839,1.17598414421082,0.0568648241460323,3.18411183357239,-0.220335140824318,3.75722193717957,,0.0589754469692707,,0.0,,,6.0,2.0,0.363447725772858,,4.83220052719116,6.0,0.0,,,3.27015781402588,,0.0205692183226347,2.0,1.90337264537811,0.408448815345764,,,0.0,1.14719223976135,24.550199508667,0.833333313465118,4.0,130.470001220703,0.5,,0.619544267654419,313.0,,,,0.0,1.15627098083496,0.331766486167908,,,0.235702261328697,0.164282515645027,,0.287457466125488,0.0,,,0.474854648113251,423.089996337891,,,0.25,2.0,0.277987837791443,60.2638,,1.0,23.3122978210449,16.0000019073486,22.9858779907227,0.210526315789474,0.0,21.0,1.04004192352295,-0.372495919466019,32.6148872375488,,26.0,,1.46000003814697,26.7286186218262,14.409972299169,0.512992799282074,11.9962682723999,24.9544887542725,6.43786982248521,0.0,1.44570577144623,,1.0,3.99583766909469,,3.0,7.98758363723755,0.0,0.965489387512207,0.0,5.85727643966675,5.45638656616211,0.25,,1.0,4.45938396453857,8.0,3.0,,0.0,3.16453075408936,,,4.0,2.37397837638855,,,2.0,0.0
+InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.272165536880493,331.014831542969,49.756275177002,0.363137751817703,10.7250032424927,14.5113620758057,0.5,2.0,14.0444822311401,0.0,16.7164840698242,1.49885749816895,0.0,53.0644302368164,227.210815429688,0.0,1.90012729167938,-0.816699981689453,0.0,0.0,4.25452661514282,-78.3856430053711,82.25,2.0,0.969131648540497,-12.9772872924805,1.42299997806549,2.0,0.0,2.0,0.408514112234116,0.7106,11.0769233703613,0.236878454685211,-0.299251973628998,26.6875152587891,0.0,3.49267768859863,0.693322777748108,4.02216053009033,0.287440985441208,1.5,172.098996162415,0.75,0.0,3.0,1.77514791488647,-0.339137047529221,0.0,0.0125000001862645,5.97511339187622,0.154155761003494,5.40539932250977,0.608592987060547,0.0339611135423183,0.899000585079193,0.0,144.117279052734,0.0394112952053547,5.0,1.0,0.567601501941681,-212.886962890625,4.16708517074585,5.0,0.0625,-35.2449150085449,0.234970092773438,2.94260811805725,2.08610129356384,0.120710678398609,0.0,2.46625971794128,0.666998863220215,140.992309570312,6.60382699966431,0.25,1.40266084671021,44.8168983459473,1.0,2.0,,2.30940103530884,0.251325368881226,0.438556730747223,111.0,0.085421547293663,82.5091094970703,2.95342111587524,0.0,1.68686532974243,0.218388840556145,121.88069152832,0.391406983137131,0.0,0.0511667281389236,5.34312868118286,0.0481125228106976,0.0,-0.57817804813385,1.08045589923859,0.212378948926926,469.049987792969,0.617080092430115,-0.0957213938236237,0.0,2.0,0.371286273002625,42.921,0.381019085645676,2.0,16.0433826446533,15.9987058639526,14.6610174179077,0.153846153846154,0.0,23.0,0.5,-0.369977802038193,22.570405960083,6.5712308883667,25.0,1.56430435180664,1.78999996185303,27.3180313110352,11.0769230769231,0.0,11.9962921142578,22.7555408477783,4.02216066481994,0.0,1.22130084037781,0.336299002170563,2.0,1.77514792899408,1.50963413715363,2.0,5.31894159317017,0.0,0.5,0.0833333358168602,4.79122352600098,2.38110160827637,0.537457466125488,0.315892815589905,2.0,3.9022970199585,8.0,5.0,30.2862014770508,0.0,1.65565967559814,0.382919907569885,79.9685668945312,2.0,1.22610127925873,543.901794433594,224.085845947266,1.0,0.0
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.144337564706802,165.529876708984,23.3567008972168,0.423403382301331,7.02389001846313,12.2270746231079,0.400000005960464,2.0,6.01165914535522,,12.1168632507324,0.182246178388596,0.0,21.6958637237549,323.6943359375,0.0,0.178445711731911,-0.487800002098083,0.0,0.0,3.20346641540527,-13.1071720123291,49.28,0.0,0.128867506980896,-3.76354432106018,-0.642000019550323,0.0,0.0,4.0,0.134822562336922,0.0539,6.125,0.168136090040207,-0.061790119856596,17.1431369781494,0.0,0.492799282073975,0.553078711032867,3.11111116409302,-0.030154749751091,0.0,106.063998222351,0.0,0.0,0.0,1.79999995231628,0.0311528146266937,0.0,0.0559016987681389,0.594861328601837,-0.0345791764557362,0.492799282073975,0.810266494750977,0.025000000372529,0.489508152008057,0.0,64.1594314575195,0.0361581444740295,3.0,1.0,0.100000001490116,-38.7607841491699,2.72213649749756,3.0,0.0,-11.1296262741089,0.519317388534546,1.78531277179718,1.66571998596191,0.0,0.0,1.20885801315308,0.237948834896088,14.4611434936523,4.3929648399353,0.0,0.734680831432343,30.8059005737305,0.666666686534882,1.0,44.7000007629395,0.0,0.202220171689987,0.446945697069168,60.0,0.0895136818289757,92.6532745361328,1.98862886428833,0.0,0.0,0.0788675099611282,55.9748344421387,0.189733505249023,0.0,0.020412415266037,4.13465261459351,0.102062076330185,1.0,-0.11462414264679,1.48460173606873,0.0721687823534012,233.039993286133,0.957235217094421,-0.0329127460718155,0.0,0.0,0.124045446515083,26.4268,0.519933938980103,4.0,9.85443305969238,15.9949169158936,9.5781946182251,0.125,1.0,7.0,0.25,-0.313761293888092,10.5505771636963,7.50992298126221,17.0,0.738615930080414,1.46000003814697,8.35654258728027,6.125,1.15470051765442,11.8999996185303,4.02417182922363,3.11111111111111,0.0,0.20412415266037,0.541264414787292,1.0,1.8,3.8785457611084,0.0,2.91228413581848,0.0,3.30192732810974,0.0,2.30209517478943,0.0,0.0,0.379179000854492,0.0,1.59538793563843,3.0,2.0,12.8512887954712,,1.10517168045044,0.042764775454998,209.836639404297,1.0,0.348461717367172,204.290649414062,273.996063232422,1.0,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0680413842201233,158.747589111328,40.7152328491211,0.386880993843079,8.60813617706299,17.902702331543,0.400000005960464,0.0,8.2691822052002,0.0,6.75244903564453,0.48582935333252,0.0,50.6001091003418,299.295166015625,0.0,0.461769163608551,-0.621299982070923,6.0,3.0,5.80192375183105,-41.8414764404297,52.04,0.0,0.50458174943924,-7.76899147033691,0.409000009298325,0.0,0.0,0.0,0.0605827607214451,1.5044,7.11111116409302,0.00261615868657827,-0.0120040671899915,19.607551574707,0.0,1.47827804088593,0.60877937078476,2.72222232818604,-0.0129032032564282,1.65096366405487,135.532997131348,0.0,0.0,0.0,1.70414197444916,-0.00937795545905828,0.0,0.0240562614053488,1.55802857875824,-0.00886305514723063,2.07593297958374,0.563716113567352,0.0550550147891045,0.466139584779739,0.0,148.579986572266,0.0525687262415886,2.0,0.0,0.355648905038834,-122.861518859863,2.88233089447021,2.0,0.0,-22.8125324249268,0.364190459251404,2.20967483520508,2.44891047477722,0.0277777779847383,3.0,1.28393113613129,0.386013686656952,41.2628555297852,5.80487155914307,0.0,0.726155757904053,42.771598815918,0.666666686534882,0.0,52.0400009155273,0.0,0.150138646364212,0.444296807050705,67.0,0.181634157896042,65.3796691894531,3.34077429771423,0.0,0.0,0.13738726079464,54.0627632141113,0.436283886432648,0.0,0.00801875349134207,6.0969090461731,0.0680413842201233,0.0,-0.360765278339386,1.48197734355927,0.20412415266037,184.029998779297,0.878837525844574,-0.0669857412576675,0.0,0.0,0.0744823962450027,40.2768,0.518357038497925,0.0,17.4327297210693,34.9688529968262,11.2841081619263,0.0,0.0,10.0,0.0,-0.334154278039932,16.5682163238525,7.45477485656738,16.0,0.0151864644140005,1.78999996185303,14.9282035827637,7.11111111111111,0.0,11.9935512542725,8.72638034820557,2.72222222222222,6.0,0.760079681873322,0.576739251613617,0.0,1.70414201183432,3.33466005325317,0.0,3.87279200553894,2.0,1.65096366405487,0.0,2.86036610603333,5.85380077362061,0.16666667163372,0.42187163233757,0.0,1.81676292419434,8.0,2.0,14.1982984542847,1.0,1.33160018920898,0.121162481606007,43.3980598449707,0.0,0.504473328590393,281.609100341797,191.978042602539,0.0,0.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.504431009292603,182.649337768555,23.4196338653564,0.326709777116776,8.66844463348389,13.2343502044678,0.5,6.0,16.4727249145508,0.0,14.7364835739136,0.377151131629944,0.0,44.8827209472656,392.0498046875,0.0,0.342168807983398,1.46350002288818,6.0,1.0,3.18645310401917,-29.5344219207764,32.67,0.0,0.321392446756363,-3.99313855171204,1.39699995517731,0.0,0.0,1.0,0.0649356469511986,1.8423,10.0833330154419,0.0436611585319042,-0.0352137945592403,26.8435153961182,0.0,0.925812005996704,0.730044305324554,5.61224508285522,0.0282875541597605,0.0,152.111996650696,0.0,0.0,0.0,4.0,-0.020195335149765,0.0,0.0320750139653683,0.91561895608902,-0.00795106776058674,0.977640509605408,0.707990705966949,0.0226804614067078,0.465882986783981,0.0,114.48218536377,0.0337568074464798,3.0,1.0,0.259272485971451,-75.3333435058594,3.91025257110596,3.0,0.0,-10.1852836608887,0.251741081476212,2.69850420951843,1.77345192432404,0.0,5.0,1.70629465579987,2.14183235168457,0.0,9.39427661895752,0.0,0.976404905319214,53.2535018920898,1.0,4.0,32.6699981689453,1.55299711227417,0.094676397740841,0.649025022983551,148.0,0.32566910982132,108.820343017578,7.21065950393677,0.0,0.25,0.275388777256012,71.6076431274414,0.292009294033051,0.0,0.132806643843651,5.18852472305298,0.102062076330185,0.0,-0.192152470350266,1.37626159191132,0.0721687823534012,444.029998779297,1.0,-0.0259795654565096,0.0,2.0,0.173580422997475,48.571,0.56161504983902,2.0,13.4944448471069,16.0168170928955,13.2458248138428,0.333333333333333,1.0,12.0,0.0,-0.275300800800323,15.0520219802856,1.14923000335693,24.0,0.41016498208046,2.11999988555908,12.9965543746948,10.0833333333333,1.0,11.9989995956421,8.83064746856689,5.61224489795918,5.0,0.492799282073975,0.487936735153198,1.0,4.0,1.63994324207306,1.0,4.59480619430542,0.0,9.56307411193848,0.0,3.48938250541687,4.44554471969604,0.0,0.188780039548874,1.0,2.20015907287598,6.0,1.0,31.1120929718018,,1.70750749111176,0.0,163.085433959961,4.0,0.857710719108582,257.982696533203,277.567626953125,0.0,0.0
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,1.55934536457062,291.694976806641,57.7463226318359,0.353316783905029,14.4949722290039,11.7305631637573,0.5,7.0,25.1238861083984,1.0,17.6948623657227,5.94472932815552,3.0,163.342956542969,442.177795410156,0.0,5.07513189315796,2.72370004653931,0.0,0.0,6.02031230926514,-234.069198608398,62.68,2.0,5.51774215698242,-23.861644744873,2.76999998092651,0.0,0.0,2.0,0.508817732334137,3.4588,14.4099721908569,0.0567034818232059,-0.194331899285316,37.9251365661621,0.0,5.07260036468506,0.933929324150085,5.17479181289673,-0.0395347066223621,4.4615421295166,339.993993759155,0.25,0.0372678004205227,2.0,2.65927982330322,-0.0138863427564502,0.0,0.184332758188248,5.97718906402588,0.00565024605020881,8.53145694732666,0.392546683549881,0.278502225875854,0.562516391277313,0.0,314.997161865234,0.0226216930896044,4.0,2.0,2.80946946144104,-451.388519287109,7.62444305419922,4.0,0.454568654298782,-46.0157623291016,0.194431900978088,8.20241355895996,1.92678606510162,1.65731203556061,0.0,6.16645097732544,7.41854190826416,76.3759307861328,11.7811079025269,0.0,3.44831490516663,77.7978973388672,1.0,3.0,62.6800003051758,0.0,0.188113421201706,2.69017839431763,235.0,0.334810793399811,105.55500793457,9.18629169464111,0.0,0.0,1.70590054988861,151.259521484375,0.607453286647797,0.0641500279307365,1.16393792629242,6.08292722702026,0.347716152667999,0.0,-0.870475947856903,1.40796518325806,0.615596115589142,478.079986572266,0.852713584899902,-0.0887386575341225,0.0,2.0,0.269728600978851,72.5092,0.520355045795441,2.0,56.8876953125,34.9720077514648,31.5867538452148,0.157894736842105,1.0,30.0,0.0,-0.279619425535202,73.2724914550781,5.37108373641968,27.0,0.668029844760895,1.67999994754791,90.4400482177734,14.409972299169,0.0,11.9985313415527,42.1304550170898,5.17479191438763,2.0,2.13230037689209,0.534293353557587,0.0,2.65927977839335,0.0,2.0,8.34166049957275,0.0,3.96540641784668,0.20412415266037,6.90099382400513,6.99928522109985,1.06674861907959,0.163548812270164,0.0,4.82265472412109,5.0,3.0,48.729133605957,4.0,4.03859043121338,0.147286430001259,-111.440620422363,3.0,2.42504143714905,743.08349609375,203.556549072266,1.0,0.0
+InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,2.81698250770569,792.485961914062,89.6712341308594,0.451051265001297,10.8376989364624,39.8857421875,0.428571432828903,0.0,38.1929359436035,0.0,12.3944835662842,1.49564480781555,0.0,129.525787353516,456.133270263672,0.0,2.1728196144104,-3.28999996185303,12.0,8.0,5.89768743515015,-252.60823059082,138.22,0.0,2.8526816368103,-30.6908512115479,-1.60000002384186,0.0,0.0,0.0,0.319388926029205,0.790800000000001,14.9173555374146,0.00836207810789347,-0.0702592208981514,38.6455154418945,0.0,4.61717653274536,0.664173722267151,5.32525968551636,0.0397100225090981,20.4354267120361,256.17999458313,0.200000002980232,0.0,2.0,2.20320010185242,-0.111594177782536,0.0,0.0572916679084301,8.6706075668335,-0.188921749591827,14.3914127349854,0.659165143966675,0.13378694653511,1.2855396270752,0.0,210.11164855957,0.0647010803222656,6.0,2.0,0.685395419597626,-409.771148681641,5.88431596755981,6.0,0.0,-49.7854957580566,0.154761627316475,4.64628219604492,4.71863603591919,0.165614366531372,4.0,3.44784903526306,10.8240995407104,160.32844543457,12.6377115249634,0.0,2.49830198287964,81.9224014282227,0.75,0.0,138.220001220703,0.0,0.101241655647755,1.74880015850067,250.0,0.213695392012596,250.499252319336,7.81339836120605,0.0,0.0,0.963543474674225,488.537231445312,0.340834885835648,0.0,0.568590462207794,24.5880317687988,0.148148149251938,0.0,-0.664714694023132,1.60215020179749,0.510129749774933,776.059997558594,0.739921510219574,-0.0807600766420364,0.0,0.0,0.248650923371315,77.3986,0.583716809749603,0.0,22.9888896942139,15.9959259033203,23.3289241790771,0.0,0.0,41.0,0.0,-0.302824527025223,36.6578483581543,3.15876746177673,32.0,0.105677530169487,2.33999991416931,45.6509590148926,14.9173553719008,0.0,11.8999996185303,47.5290069580078,5.32525951557093,10.0,1.77215361595154,0.567382097244263,0.0,2.2032,1.90398037433624,0.0,9.09147071838379,4.0,1.72610878944397,0.0,8.100341796875,12.835376739502,0.64494389295578,0.37337738275528,0.0,7.3269305229187,20.0,6.0,54.7268295288086,0.0,6.19129323959351,0.260078519582748,196.238403320312,0.0,3.77655386924744,1202.25708007812,406.350067138672,0.0,0.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.136082768440247,278.390502929688,46.7142372131348,0.504769206047058,11.7190961837769,17.6028728485107,0.5,3.0,9.97946548461914,0.0,19.4472770690918,1.12669742107391,3.0,54.4120941162109,280.863159179688,0.0,0.96075040102005,0.757499992847443,0.0,0.0,4.20426750183105,-65.7976989746094,38.69,0.0,1.11569237709045,-10.9234132766724,0.722000002861023,1.0,0.0,4.0,0.448450475931168,0.5437,8.10000038146973,0.189186230301857,-0.232230767607689,25.6507225036621,0.0,1.4851268529892,0.485542684793472,3.40828394889832,-0.0793997123837471,1.65096366405487,246.966996192932,0.0,0.039283711463213,0.0,1.99111115932465,0.088327907025814,0.577350258827209,0.050458237528801,1.58329737186432,0.0226432234048843,1.59039437770844,0.613540649414062,0.108646027743816,0.741922616958618,0.0,145.010559082031,0.0469124093651772,3.0,0.0,1.01856088638306,-175.35368347168,4.50303983688354,3.0,0.0,-29.1113624572754,0.324988603591919,4.28472709655762,1.61071789264679,0.140859037637711,0.0,1.93882322311401,0.57380622625351,94.365333557129,5.74765634536743,0.0,1.18412029743195,45.0453987121582,1.0,2.0,38.689998626709,0.447213590145111,0.173536017537117,0.802286446094513,89.0,0.147931024432182,86.3843307495117,3.04956126213074,0.0,1.5,0.429510623216629,104.460052490234,0.386459350585938,0.117851130664349,0.0621117502450943,6.60509967803955,0.151374712586403,0.0,-0.467325061559677,1.66510152816772,0.267528623342514,351.040008544922,0.748512327671051,-0.0775830298662186,0.5,2.0,0.170067086815834,45.1808,0.608690738677979,2.0,122.962066650391,126.904472351074,21.2263793945312,0.2,0.0,10.0,0.0,-0.417714297771454,34.8988609313965,11.2914743423462,21.0,1.08737742900848,1.67999994754791,38.2523918151855,8.1,0.0,11.9963550567627,27.2384014129639,3.40828402366864,0.0,0.70412415266037,0.551641523838043,0.0,1.99111111111111,5.73542451858521,2.0,4.09142303466797,0.0,0.5,0.0,3.10194778442383,2.94168281555176,0.16666667163372,0.280239075422287,1.0,2.08992266654968,0.0,3.0,21.0683002471924,0.0,1.28006839752197,0.251487672328949,85.2073822021484,2.0,0.835406422615051,453.744201660156,230.21794128418,1.0,2.0
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,2.62443423271179,377.565032958984,46.8155784606934,0.189558073878288,10.1284475326538,21.9790287017822,0.444444447755814,5.0,34.1624221801758,0.0,15.8296909332275,1.22168064117432,0.0,131.888442993164,476.961059570312,0.0,1.7175041437149,0.948599994182587,12.0,5.0,4.40842008590698,-150.231948852539,43.37,1.0,1.9637246131897,-14.030800819397,1.75199997425079,1.0,1.0,1.0,0.167921483516693,3.1085,13.0050001144409,0.0334999412298203,-0.0559106990695,37.7723083496094,0.0,3.42143082618713,0.839925944805145,5.17479181289673,-0.0341699831187725,5.9316611289978,226.169994354248,0.333333343267441,0.0441941730678082,1.0,2.40000009536743,0.0136532988399267,0.0,0.153896108269691,5.02519607543945,-0.0104576088488102,6.83550786972046,0.586739063262939,0.218667790293694,0.668344795703888,0.0,233.461654663086,0.0389060638844967,2.0,1.0,0.564284384250641,-265.932342529297,5.87382888793945,3.0,0.0,-24.8365497589111,0.264260560274124,4.50619506835938,2.00250911712646,0.116837978363037,7.0,3.32010507583618,0.899841964244843,87.9644470214844,15.6340713500977,0.0,2.44508051872253,76.3904037475586,0.800000011920929,2.0,40.5400009155273,1.26940941810608,0.209171205759048,1.68647444248199,276.0,0.378810375928879,187.252380371094,13.1078214645386,0.0,1.4816472530365,1.01064896583557,213.296112060547,0.413260966539383,0.078567422926426,0.663553297519684,12.4165134429932,0.37359693646431,0.0,-0.470738768577576,1.17967283725739,0.619346439838409,783.030029296875,0.8442901968956,-0.0439642928540707,0.0,2.0,0.227203205227852,71.211,0.538561582565308,1.0,19.9089260101318,15.9959230422974,21.2179279327393,0.1,1.0,29.0,0.0,-0.301107108592987,31.0482978820801,5.26808834075928,31.0,0.523740470409393,2.77999997138977,31.4352073669434,13.005,0.0,11.8500003814697,24.660737991333,5.17479191438763,8.0,1.29794895648956,0.451553165912628,0.0,2.4,5.2889986038208,1.0,8.04429340362549,0.0,9.72837352752686,0.0,7.00023889541626,17.9952964782715,0.480313450098038,0.128086224198341,1.0,5.66181039810181,16.0,1.0,63.5439109802246,0.0,4.6181435585022,0.155709818005562,98.002197265625,2.0,3.27479839324951,643.497375488281,331.463836669922,0.0,0.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,1.70861983299255,1364.02001953125,41.4524230957031,0.434010058641434,9.83025169372559,21.9320316314697,0.470588237047195,11.0,170.010711669922,0.0,47.289867401123,1.36898148059845,2.0,112.554313659668,742.400329589844,0.0,1.51242673397064,-0.770600020885468,6.0,2.0,5.07698106765747,-233.370101928711,52.6,2.0,1.42923772335052,-15.592399597168,7.65399980545044,0.0,0.0,6.0,0.544975399971008,6.43300000000001,26.0357151031494,0.0536987781524658,-0.3643958568573,70.7861328125,0.0,2.93108129501343,0.94630342721939,15.7889270782471,0.196051120758057,5.00828838348389,352.259990692139,0.200000002980232,0.0,2.0,10.053539276123,-0.035453774034977,1.26491105556488,0.0277777779847383,4.20715475082397,-0.322182655334473,5.50676584243774,0.823594093322754,0.0277777779847383,1.70763981342316,0.0,140.908645629883,0.027457082644105,4.0,2.0,0.635919213294983,-292.159973144531,10.9991140365601,4.0,0.0,-19.5203895568848,0.150228843092918,7.57551145553589,5.52421092987061,0.0448895953595638,4.0,5.35370397567749,0.59382438659668,56.3746757507324,29.753978729248,0.544508993625641,3.17791032791138,106.09700012207,0.888888895511627,16.0,52.5999984741211,8.30852031707764,0.141805157065392,2.07339024543762,690.0,0.320478707551956,525.487182617188,22.6320171356201,0.0,3.53208184242249,1.06930863857269,1089.54516601562,0.176405936479568,0.0,0.457961708307266,17.5187587738037,0.0833333358168602,0.0,-0.365760058164597,1.31491219997406,0.096225045621395,3600.0400390625,0.929423570632935,-0.0244379080832005,0.200000002980232,7.0,0.295188248157501,113.619,0.549456655979156,10.0,31.0978755950928,15.9979391098022,29.9925518035889,0.571428571428571,0.0,38.0,0.0,-0.312484472990036,37.5414886474609,0.513401627540588,66.0,1.59775233268738,3.66000008583069,42.6492881774902,26.0357142857143,0.0,11.8900003433228,43.9776573181152,15.7889273356401,4.0,1.15181839466095,0.33144548535347,0.0,10.0535395597858,0.133787423372269,8.0,10.5544385910034,0.0,16.3074645996094,0.0,8.48372745513916,19.6782150268555,0.248005643486977,0.185662925243378,4.0,6.11735105514526,12.0,4.0,399.522155761719,0.0,4.73459577560425,0.0705764144659042,516.957702636719,16.0,2.94688487052917,1656.18005371094,657.866333007812,0.0,2.0
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.997713088989258,424.963409423828,51.9324798583984,0.468987941741943,10.5310735702515,26.9827842712402,0.444444447755814,2.0,26.2853546142578,1.0,16.2648983001709,0.96927696466446,2.0,66.1071395874023,376.68212890625,0.0,1.34551644325256,-0.155000001192093,11.0,2.0,5.46138477325439,-95.3561401367188,105.2,0.0,1.3109050989151,-11.0683717727661,-0.528999984264374,0.0,0.0,1.0,0.133217498660088,1.6779,10.5155553817749,0.104456521570683,-0.104584738612175,32.4751014709473,0.0,1.79574406147003,0.613473117351532,4.67999982833862,0.0515047647058964,2.18224716186523,196.193998336792,0.0,0.144337564706802,0.0,2.53439998626709,-0.00813751015812159,0.0,0.172115340828896,2.40597558021545,0.00181239494122565,2.81221532821655,0.664098918437958,0.193159401416779,0.957928478717804,0.0,149.01496887207,0.0608230642974377,4.0,0.0,0.471288859844208,-214.946426391602,5.53479862213135,5.0,0.0,-24.9496974945068,0.209673345088959,4.40403032302856,1.52051162719727,0.0340206921100616,4.0,3.40361046791077,0.0240250006318092,66.9453735351562,11.6605806350708,0.0,2.51868653297424,64.4610977172852,0.800000011920929,2.0,105.199996948242,0.0,0.0993306338787079,1.50659394264221,199.0,0.323859423398972,130.698226928711,8.92204475402832,0.0,0.0,0.904206097126007,188.525466918945,0.335901111364365,0.117851130664349,0.471527725458145,11.9703054428101,0.234708055853844,2.0,-0.484520047903061,1.47155463695526,0.359116762876511,659.049987792969,0.849095523357391,-0.0562401935458183,0.0,0.0,0.119251184165478,59.7725,0.51430344581604,1.0,21.5677051544189,31.9720726013184,19.3642997741699,0.133333333333333,0.0,17.0,0.5,-0.302564024925232,27.0876274108887,4.95266246795654,28.0,1.21802365779877,1.89999997615814,22.1403484344482,10.5155555555556,0.0,11.8500003814697,17.3366813659668,4.68,5.0,0.826132595539093,0.488263219594955,0.0,2.5344,2.24793720245361,1.0,5.86735773086548,2.0,4.25141477584839,0.0,4.88631916046143,9.28654956817627,0.0833333358168602,0.130397588014603,0.0,3.66984391212463,7.0,4.0,54.4697303771973,0.0,2.75011658668518,0.150904476642609,145.597564697266,2.0,1.85044085979462,639.909851074219,294.612548828125,1.0,0.0
+InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,2.61286687850952,1051.37866210938,60.137393951416,0.382911324501038,11.8265419006348,31.6413230895996,0.461538463830948,3.0,89.4278106689453,0.0,33.8073463439941,1.83377695083618,1.0,106.703918457031,614.690612792969,0.0,2.49008822441101,0.228000000119209,16.0,7.0,4.86896228790283,-201.463424682617,96.31,1.0,2.80936861038208,-20.1650772094727,-0.0810000002384186,0.0,0.0,3.0,0.588057518005371,3.7654,18.7810649871826,0.0673660412430763,-0.277344197034836,52.5286521911621,0.0,4.33941173553467,0.897500991821289,8.13148307800293,-0.0490234531462193,7.65446805953979,326.271994590759,0.0,0.0360843911767006,0.0,4.06559991836548,-0.0712273344397545,0.308606714010239,0.113149493932724,6.55996513366699,0.132629066705704,8.71617889404297,0.786916136741638,0.189652025699615,1.48574495315552,0.0,150.787551879883,0.0447136126458645,5.0,1.0,0.881479382514954,-284.695983886719,8.38192462921143,5.0,0.0,-28.496072769165,0.184827923774719,6.5065655708313,2.62989091873169,0.151469692587852,4.0,4.83308792114258,0.0519840009510517,92.953483581543,24.2352390289307,0.855542063713074,3.47943186759949,102.843399047852,0.857142865657806,5.0,93.4100036621094,3.27204895019531,0.0763495489954948,2.28589010238647,513.0,0.368089109659195,394.056213378906,19.9727172851562,0.0,6.7122049331665,1.43611574172974,744.001892089844,0.213083893060684,0.096225045621395,0.88162910938263,22.3907947540283,0.315235257148743,2.0,-0.402315229177475,1.45726895332336,0.642931520938873,1657.06994628906,0.868643760681152,-0.0402689315378666,0.090909093618393,0.0,0.144396513700485,93.1562,0.575254797935486,1.0,33.5311241149902,31.9720726013184,34.2214508056641,0.192307692307692,0.0,39.0,0.814325273036957,-0.349710166454315,46.4125518798828,3.9372398853302,45.0,1.6326322555542,2.55999994277954,51.0500640869141,18.7810650887574,0.0,11.8900003433228,45.5007095336914,8.13148283418554,8.0,1.67072820663452,0.499102771282196,0.0,4.0656,0.0,0.0,10.2978897094727,0.0,2.40337419509888,0.0,9.13009738922119,11.2818155288696,0.472201973199844,0.108515158295631,4.0,7.33065891265869,9.0,4.0,199.418807983398,0.0,5.54295110702515,0.13135626912117,406.068969726562,5.0,3.82479858398438,1336.07458496094,556.856506347656,2.0,2.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,31.5335845947266,33.3792610168457,0.400000005960464,4.49873495101929,10.8164529800415,0.5,3.0,0.679212033748627,0.0,3.80941390991211,0.0,0.0,29.2449073791504,170.597671508789,0.0,0.0,0.774999976158142,0.0,0.0,2.91849851608276,-10.5971689224243,0.0,0.0,0.0,-4.96317529678345,1.38199996948242,0.0,0.0,0.0,0.161535024642944,1.1522,3.0,0.221774101257324,-0.105048194527626,5.83058595657349,0.0,0.0,0.441765785217285,2.0,0.0242806822061539,0.0,66.4619979858398,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.395609974861145,0.0,0.143353015184402,1.0,132.948608398438,0.0491720587015152,0.0,0.0,0.0,-48.1751861572266,1.06904494762421,0.0,0.0,-22.5628070831299,0.623035907745361,0.303045749664307,0.412380516529083,0.0,0.0,0.0,0.600624978542328,49.3738594055176,1.47549772262573,0.0,0.0,11.5198001861572,1.0,0.0,0.0,0.0,0.522070586681366,0.0,6.0,0.12405513972044,19.1425685882568,0.735889971256256,0.0,0.0,0.0,6.93649101257324,0.604390025138855,0.0,0.0,2.37931180000305,0.0,0.0,-0.219006448984146,1.20232784748077,0.0,10.0200004577637,0.775544345378876,-0.102571479976177,0.0,0.0,0.222844421863556,11.828,0.335638403892517,1.0,12.2147979736328,34.9693794250488,4.533522605896,0.0,0.0,0.0,0.0,-0.225774377584457,4.66901445388794,30.7616882324219,5.0,0.327227175235748,1.35000002384186,0.0,3.0,0.0,11.999472618103,0.0,2.0,0.0,0.0,0.466689437627792,0.0,0.0,16.6975288391113,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.279485702514648,0.0,0.0,0.0,0.0,2.2540123462677,1.0,0.0,0.224455669522285,-45.925666809082,0.0,0.0,79.7087707519531,87.022933959961,0.0,0.0
+InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,3.95161271095276,590.040283203125,51.3959274291992,0.349053055047989,12.0185880661011,26.0576763153076,0.454545468091965,2.0,39.636646270752,0.0,26.236967086792,4.29852485656738,3.0,75.7499923706055,446.381042480469,0.0,7.0228099822998,1.51349997520447,6.0,3.0,5.04074144363403,-111.303871154785,40.46,0.0,9.25261974334717,-13.7197046279907,3.49300003051758,2.0,0.0,1.0,0.14064534008503,3.6126,15.5232000350952,0.106772899627686,-0.0505571849644184,52.8070335388184,0.0,6.61532211303711,0.850805461406708,5.25,-0.0219985377043486,6.63197565078735,272.217992782593,0.100000001490116,0.0721687823534012,0.0,2.11111116409302,0.00659458059817553,0.0,0.347061187028885,10.8521718978882,0.0084612900391221,14.6849966049194,0.741627514362335,0.712453961372375,1.08971643447876,0.0,139.898956298828,0.0481246449053288,2.0,0.0,1.56142044067383,-205.561676025391,8.50334453582764,2.0,0.141590550541878,-25.338249206543,0.256248772144318,7.79806137084961,2.6010959148407,0.726252615451813,3.0,7.10047435760498,2.29068231582642,95.081153869629,13.0167751312256,0.25,5.82190704345703,88.3620986938477,0.833333313465118,0.0,40.4599990844727,4.58493947982788,0.14821857213974,4.50700235366821,399.0,0.270050495862961,217.43132019043,9.02584075927734,0.0,2.30957436561584,3.24103736877441,319.484497070312,0.258372515439987,0.0721687823534012,2.38859844207764,14.1092462539673,0.459775775671005,0.0,-0.379641771316528,1.31339776515961,1.06862235069275,1939.02001953125,0.824399292469025,-0.0467959716916084,0.0,2.0,0.131191223859787,86.5066,0.439411550760269,6.0,23.5489387512207,15.995924949646,25.6641845703125,0.0,0.0,46.0,0.0,-0.376630336046219,41.6604614257812,4.53915309906006,46.0,1.3898389339447,3.44000005722046,48.3246421813965,15.5232,0.0,11.8900003433228,37.328369140625,5.25,4.0,2.3372950553894,0.524933218955994,0.0,2.11111111111111,3.1936469078064,6.0,10.2627420425415,0.0,12.3649597167969,0.227062076330185,9.7725429534912,21.3989067077637,1.22124040126801,0.199826449155807,1.0,8.03020572662354,7.0,1.0,85.2827758789062,0.0,6.55419063568115,0.175600722432137,261.664306640625,0.0,5.0547513961792,795.601928710938,401.563262939453,0.0,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,33.6416053771973,0.49996629357338,12.6744661331177,0.0,0.333333343267441,8.0,4.1460394859314,0.0,2.51999998092651,6.56038331985474,0.0,92.8682174682617,304.742858886719,0.0,2.47959184646606,3.37639999389648,0.0,0.0,8.03598403930664,-61.5122337341309,0.0,0.0,0.0,-10.2520389556885,3.88199996948242,0.0,0.0,2.0,0.292480915784836,3.7268,8.0,0.284946382045746,-0.109680347144604,16.6000003814697,0.0,4.5,0.592920899391174,1.75,-0.146240457892418,0.0,236.739994049072,0.0,0.0,0.0,2.22222232818604,0.109680347144604,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,304.742858886719,0.0,0.0,0.0,3.38643431663513,-201.849624633789,3.65168023109436,0.0,0.728931486606598,-33.6416053771973,0.16666667163372,5.55798292160034,1.01573896408081,3.7193877696991,0.0,2.89285707473755,11.4000768661499,0.0,3.56451725959778,0.0,0.0,41.8779983520508,0.5,1.0,0.0,0.0,0.5,0.0,34.0,0.0725714564323425,0.0,1.53308212757111,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.662360489368439,1.88402760028839,0.0,7.05999994277954,1.0,-0.110393412411213,0.0,2.0,0.357137441635132,40.58,0.884060978889465,0.0,54.2765197753906,34.9739570617676,18.7104244232178,0.142857142857143,0.0,9.0,0.0,-0.136371359229088,69.986946105957,8.48928165435791,8.0,1.01569628715515,1.01999998092651,78.4147796630859,8.0,0.0,11.998706817627,0.0,1.75,0.0,2.5,0.500000417232513,0.0,2.22222222222222,0.0,0.0,4.5,0.0,0.0,0.5,2.25,0.0,2.25,0.284958332777023,0.0,0.0,0.0,0.0,9.29221057891846,6.0,0.0,0.0,-304.742858886719,1.0,0.0,201.849624633789,0.0,0.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.16666667163372,230.286056518555,44.3483390808105,0.413169264793396,7.06697511672974,17.1042442321777,0.428571432828903,10.0,9.78424453735352,0.0,13.5080699920654,0.203378573060036,0.0,40.5543365478516,246.826782226562,0.0,0.143810361623764,-0.492900013923645,0.0,0.0,3.1184720993042,-37.4171447753906,72.8,1.0,0.0786566063761711,-9.85451316833496,-0.377000004053116,1.0,1.0,1.0,0.254600375890732,-0.8703,10.0,0.185884416103363,-0.126329034566879,20.0739307403564,0.0,0.78147441148758,0.437176257371902,5.76000022888184,0.0493883118033409,0.0,136.065997123718,0.650697648525238,0.0,1.0,7.0,-0.0204417463392019,0.0,0.0,0.55258584022522,-0.0723515152931213,0.34552201628685,0.69003564119339,0.0,0.636656045913696,0.0,112.117790222168,0.0472869277000427,4.0,2.0,0.205971077084541,-103.444602966309,2.92729997634888,5.0,0.0,-27.2440948486328,0.359317004680634,1.96019756793976,1.50980055332184,0.0,0.0,1.01174747943878,0.242950409650803,114.885108947754,5.74754905700684,0.0,0.499932050704956,33.7461013793945,0.75,5.0,69.9700012207031,1.04004192352295,0.280604749917984,0.210909992456436,98.0,0.163572207093239,90.2811584472656,3.16936874389648,0.0,0.200000002980232,0.112309105694294,83.2972030639648,0.309964329004288,0.0,0.0123475287109613,6.18680810928345,0.0,0.0,-0.285986185073853,1.49782061576843,0.0,271.049987792969,0.6823850274086,-0.075319878757,0.0,4.0,0.25894421339035,33.3525,0.566798031330109,3.0,13.0433835983276,16.0169315338135,10.910008430481,0.555555555555556,1.0,8.0,0.0,-0.331559538841248,12.4906749725342,12.7911748886108,20.0,1.0683798789978,1.46000003814697,9.660737991333,10.0,1.0,11.9989995956421,7.32864665985107,5.76,0.0,0.696923434734344,0.517853379249573,1.0,7.0,7.06853723526001,2.0,3.83817052841187,0.0,2.38110160827637,0.0,2.17532134056091,1.65096366405487,0.0,0.262685984373093,1.0,1.07868528366089,3.0,3.0,20.6441135406494,0.0,0.581224262714386,0.317614942789078,137.476318359375,5.0,0.485702246427536,333.730651855469,249.594100952148,0.0,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0833333358168602,167.390060424805,55.3141746520996,0.153908848762512,6.95473098754883,22.2126350402832,0.25,0.0,6.1785135269165,,6.559241771698,0.206806227564812,0.0,48.9898719787598,187.46826171875,0.0,0.16243277490139,0.277200013399124,6.0,2.0,4.70625352859497,-43.7452354431152,40.46,0.0,0.137870818376541,-11.0590162277222,1.08299994468689,,0.0,0.0,0.121545106172562,1.0978,6.125,1.66244802812798e-07,-0.0249763056635857,16.164758682251,0.0,1.13807117938995,0.462202519178391,2.51999998092651,-0.0598856881260872,1.0,104.063997268677,0.333333343267441,0.0,0.0,1.48760330677032,0.0249763056635857,0.0,0.0277777779847383,1.04044008255005,-0.000886865018401295,1.13807117938995,0.561095714569092,0.0248451996594667,0.501027345657349,,146.635131835938,0.0664862468838692,2.0,,0.129099443554878,-130.937026977539,2.27456378936768,2.0,0.0,-33.1015434265137,0.400645881891251,1.48871433734894,2.21370220184326,0.0166666675359011,4.0,0.881731867790222,0.076839841902256,146.625411987305,5.00473308563232,0.0,0.464163094758987,34.1668014526367,0.333333343267441,0.0,40.4599990844727,0.0,0.244030743837357,0.259390205144882,54.0,0.16825857758522,62.6287117004395,2.79102993011475,0.0,0.0,0.0496903993189335,55.9239616394043,0.438904255628586,0.0,0.00555555569007993,7.42110061645508,0.0833333358168602,,-0.391917139291763,1.30256772041321,0.16666667163372,140.020004272461,0.561124861240387,-0.0990786254405975,0.0,0.0,0.126760989427567,29.7716,0.563982427120209,0.0,9.54893779754639,15.9982585906982,8.66418361663818,0.0,,8.0,0.0,-0.382762879133224,11.3283681869507,13.246940612793,14.0,8.32010812246153e-07,1.89999997615814,10.1028366088867,6.125,0.0,11.9963550567627,2.66418385505676,2.52,6.0,0.471404522657394,0.584676504135132,,1.48760330578512,9.45810222625732,0.0,3.23902487754822,,3.96540641784668,0.0,2.54033637046814,4.29827976226807,0.16666667163372,0.442321747541428,0.0,1.50166130065918,8.0,0.0,11.1832513809204,,1.02437734603882,0.438875168561935,40.8234024047852,0.0,0.333333343267441,298.327087402344,187.458541870117,0.0,
+InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,2.45596694946289,1519.36413574219,54.963752746582,0.428058236837387,10.6537790298462,23.3425102233887,0.461538463830948,12.0,85.6195220947266,0.0,41.6174163818359,3.07395648956299,4.0,158.493270874023,681.976135253906,0.0,3.78436970710754,0.471199989318848,0.0,0.0,4.9495849609375,-415.003631591797,97.5,2.0,3.11620116233826,-24.7512817382812,0.90499997138977,2.0,0.0,8.0,0.83043783903122,1.3419,23.2806129455566,0.124236330389977,-0.424937665462494,61.7825813293457,0.0,7.19047498703003,0.584754049777985,9.66686534881592,-0.018900953233242,7.24357318878174,350.220991134644,1.04591155052185,0.127240225672722,4.0,4.95074367523193,0.0220991708338261,1.77620780467987,0.225366085767746,10.1089773178101,-0.0283710695803165,10.0242471694946,0.741313755512238,0.301487296819687,1.94107854366302,0.0,202.484634399414,0.0298214517533779,6.0,2.0,1.3501250743866,-530.191955566406,9.4694938659668,6.0,0.0372678004205227,-31.6212406158447,0.14866216480732,7.65508651733398,5.44519996643066,0.470562428236008,0.0,5.6417179107666,0.222029432654381,100.766120910645,17.3243465423584,1.39262914657593,3.62765455245972,99.7536010742188,0.857142865657806,9.0,96.3000030517578,4.42018032073975,0.113335512578487,1.82625269889832,554.0,0.171090930700302,454.192138671875,9.72683334350586,0.0,7.87068605422974,1.16705667972565,1189.2705078125,0.258686244487762,0.19245009124279,0.780718088150024,18.271167755127,0.383276641368866,0.0,-0.677351891994476,1.48243486881256,0.594116032123566,2779.07006835938,0.871265232563019,-0.0403980277478695,0.200000002980232,5.0,0.29699581861496,98.5425,0.61745810508728,4.0,32.0068016052246,16.0008068084717,31.1552925109863,0.321428571428571,1.0,45.0,0.0,-0.413351386785507,47.1987838745117,3.71721482276917,58.0,2.15231323242188,2.89000010490417,54.3528060913086,23.280612244898,0.0,11.996150970459,47.5783386230469,9.66686496133254,2.0,2.46021509170532,0.436918556690216,0.0,4.95074380165289,0.0,4.0,11.7646322250366,0.0,4.49389934539795,0.096225045621395,10.2597179412842,12.5630760192871,1.49619376659393,0.3143090903759,5.0,7.22895383834839,5.0,7.0,216.940185546875,0.0,4.14679431915283,0.128734737634659,377.77294921875,9.0,3.14630675315857,2049.55615234375,580.257568359375,2.0,2.0
+InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,2.8314642906189,390.946441650391,40.6360969543457,0.244677603244781,10.9869832992554,16.2674236297607,0.5,7.0,43.167552947998,0.0,20.2941055297852,1.44852340221405,0.0,86.8676071166992,429.8017578125,0.0,2.28156542778015,1.29530000686646,12.0,5.0,4.90061712265015,-102.720138549805,37.38,2.0,2.64270901679993,-12.2630977630615,2.67700004577637,0.0,0.0,2.0,0.300285905599594,3.1572,14.9173555374146,0.106536515057087,-0.157956093549728,42.6258964538574,0.0,3.550696849823,0.916110217571259,6.01171875,0.075736828148365,8.72006130218506,250.191993713379,0.25,0.0441941730678082,2.0,2.72000002861023,-0.106043800711632,0.0,0.150477677583694,6.73499441146851,0.0587508380413055,8.92454242706299,0.656978607177734,0.222629010677338,0.776871085166931,0.0,172.619369506836,0.0323258899152279,3.0,2.0,0.637813568115234,-204.120803833008,6.60754251480103,3.0,0.0,-24.3686714172363,0.23662705719471,5.01062250137329,2.99727535247803,0.160414382815361,7.0,3.69674801826477,1.67780208587646,73.4303283691406,13.2417526245117,0.25,2.91090154647827,84.1917037963867,1.0,3.0,37.3800010681152,2.62908172607422,0.178123235702515,1.92537701129913,276.0,0.250334858894348,166.374923706055,8.83374691009521,0.0,3.995924949646,1.1491014957428,196.736785888672,0.343021392822266,0.078567422926426,0.746712982654572,8.18628978729248,0.363402307033539,0.0,-0.405619621276855,1.11792099475861,0.623909473419189,989.030029296875,0.854082584381104,-0.0484243221580982,0.0,2.0,0.211797565221786,78.525,0.49615466594696,1.0,21.9089260101318,15.9959239959717,23.1627388000488,0.136363636363636,1.0,34.0,0.0,-0.280809313058853,34.4358558654785,8.35619926452637,35.0,1.4107301235199,3.0,35.8269233703613,14.9173553719008,0.0,11.8999996185303,37.2655754089355,6.01171875,8.0,1.48877549171448,0.377088755369186,0.0,2.72,0.470545768737793,1.0,8.93194484710693,0.0,9.68753623962402,0.0,7.3015193939209,18.7352771759033,0.502291202545166,0.226350337266922,2.0,6.89478397369385,17.0,3.0,93.7614517211914,0.0,5.19998979568481,0.145917415618896,157.99333190918,3.0,3.65280485153198,595.067260742188,330.612701416016,0.0,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.885919213294983,234.973678588867,39.1933364868164,0.275157243013382,9.63482570648193,22.7374649047852,0.428571432828903,0.0,19.3569240570068,,10.9320697784424,0.491756230592728,0.0,65.8949584960938,362.033599853516,0.0,0.650328814983368,1.85249996185303,12.0,3.0,5.38322877883911,-57.4741630554199,20.23,0.0,0.685604989528656,-6.98708820343018,2.57100009918213,,0.0,0.0,0.0548681356012821,3.0592,9.55102062225342,0.111352153122425,-0.0177934914827347,28.5899295806885,0.0,1.44017744064331,0.728019118309021,4.48148155212402,-0.00858548190444708,2.38110160827637,160.130995750427,0.0,0.0,0.0,2.26843094825745,-0.00100874260533601,0.0,0.0598527938127518,2.34362530708313,-4.63296273665037e-05,3.05891346931458,0.634488046169281,0.0423489958047867,0.553406059741974,,155.194702148438,0.0535508915781975,1.0,,0.220051839947701,-135.362182617188,4.21164083480835,1.0,0.0,-16.4558715820312,0.412481009960175,2.88317441940308,1.49682927131653,0.0426901616156101,9.0,1.9888436794281,3.43175625801086,62.5618324279785,9.5094861984253,0.0,1.3354606628418,61.0769004821777,0.75,1.0,20.2299995422363,0.0,0.249726191163063,0.861140131950378,151.0,0.298433035612106,114.386322021484,6.95375537872314,0.0,0.0,0.345625728368759,99.7687530517578,0.365511953830719,0.0,0.18893301486969,9.65422344207764,0.185395404696465,,-0.318802714347839,1.10700452327728,0.190371423959732,420.010009765625,0.852655410766602,-0.0387565940618515,0.0,0.0,0.0926062166690826,53.5428,0.547459423542023,0.0,13.7744693756104,15.9949178695679,14.3320922851562,0.0714285714285714,,17.0,0.0,-0.359803706407547,18.6641845703125,10.4665689468384,23.0,1.0589017868042,2.67000007629395,17.9962768554688,9.55102040816327,0.0,11.8500003814697,13.9962759017944,4.48148148148148,10.0,0.538451671600342,0.284387916326523,,2.26843100189036,9.28660869598389,0.0,5.32368564605713,0.0,12.4071960449219,0.0,4.43315410614014,11.3998241424561,0.164266422390938,0.15740379691124,0.0,3.60758376121521,13.0,0.0,39.8880805969238,,2.79330086708069,0.147344574332237,114.206031799316,1.0,1.37313032150269,370.335876464844,269.400726318359,0.0,
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.144337564706802,125.222671508789,35.5204429626465,0.130828961730003,8.31212997436523,14.8026857376099,0.400000005960464,1.0,6.28303050994873,0.0,8.29924201965332,0.254376620054245,0.0,49.7362442016602,340.696411132812,0.0,0.237054884433746,0.278899997472763,6.0,1.0,5.51820087432861,-26.7755851745605,12.89,2.0,0.149319648742676,-7.62044906616211,0.377000004053116,0.0,0.0,1.0,0.128436282277107,1.8204,6.125,0.0442223772406578,-0.0649667978286743,17.8407573699951,0.0,0.492799282073975,0.795129299163818,3.11111116409302,0.0126920975744724,0.0,121.525997161865,0.0,0.0,0.0,1.79999995231628,-0.046887319535017,0.0,0.0248451996594667,0.594861328601837,0.050220463424921,0.492799282073975,0.632381498813629,0.0175682101398706,0.340443581342697,0.0,135.218200683594,0.0402441471815109,1.0,0.0,0.117851130664349,-72.7949371337891,2.91575193405151,1.0,0.0,-20.7177581787109,0.489779651165009,1.76216542720795,1.47228646278381,0.0,4.0,1.18570220470428,0.0777852088212967,27.1256885528564,5.19482088088989,0.0,0.635264992713928,36.4939994812012,0.666666686534882,1.0,,0.0,0.155686259269714,0.346842378377914,60.0,0.254272520542145,85.5568466186523,3.49280738830566,0.0,0.0,0.104142971336842,46.0596618652344,0.367618501186371,0.0,0.0398409552872181,5.4447546005249,0.102062076330185,0.0,-0.197908014059067,1.15697968006134,0.0721687823534012,140.020004272461,0.926253259181976,-0.0563254877924919,0.0,0.0,0.117882013320923,33.794,0.553927481174469,1.0,16.0727424621582,34.9693794250488,10.2841081619263,0.125,0.0,7.0,0.0,-0.263703584671021,11.2841081619263,13.2856111526489,14.0,0.229727327823639,1.89999997615814,11.2358455657959,6.125,0.0,11.9985628128052,7.39401006698608,3.11111111111111,2.0,0.20412415266037,0.472223252058029,0.0,1.8,3.58530688285828,0.0,2.91228413581848,0.0,4.94145393371582,0.0,2.30209517478943,3.49413561820984,0.0,0.283414274454117,0.0,1.59538793563843,6.0,1.0,12.6592044830322,1.0,1.10517168045044,0.0737467631697655,97.3856735229492,1.0,0.348461717367172,198.017608642578,232.603881835938,1.0,0.0
+InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,2.28035736083984,1059.6826171875,94.8131561279297,0.475363403558731,11.0386629104614,40.4797897338867,0.444444447755814,1.0,32.8806457519531,0.0,28.9269332885742,1.82831072807312,6.0,112.755355834961,425.705963134766,0.0,2.62056612968445,-1.46589994430542,10.0,0.0,4.31329727172852,-294.578369140625,158.84,0.0,2.96916842460632,-32.3332176208496,-0.757000029087067,2.0,0.0,4.0,0.653517544269562,-0.8317,13.9591836929321,0.0842112600803375,-0.380833715200424,41.075065612793,0.0,3.59046268463135,0.934294581413269,5.41311120986938,0.119103193283081,7.26615476608276,270.208996772766,0.25,0.108260184526443,1.0,2.49215793609619,-0.21305239200592,0.666666686534882,0.20024074614048,6.02878427505493,0.263420313596725,7.78564262390137,0.681600391864777,0.313969641923904,1.78071129322052,0.0,189.476287841797,0.0680230259895325,7.0,0.0,0.838446617126465,-495.015228271484,6.84737682342529,8.0,0.0,-54.333366394043,0.150420859456062,5.6267409324646,2.43122482299805,0.177353382110596,0.0,4.33593511581421,2.14886283874512,169.383575439453,12.2364492416382,0.0,3.27443957328796,64.421501159668,0.800000011920929,2.0,154.220001220703,0.0,0.0804756805300713,2.04104924201965,292.0,0.287826210260391,241.376205444336,8.77477741241455,0.0,0.0,1.35427641868591,630.606079101562,0.318399608135223,0.19245009124279,0.760173320770264,24.0890998840332,0.454530030488968,3.0,-0.831833183765411,1.57345175743103,0.808083415031433,1258.08996582031,0.715364575386047,-0.0913028419017792,0.0,0.0,0.147440418601036,66.605,0.578567743301392,3.0,29.2511005401611,31.972677230835,25.660005569458,0.0952380952380952,1.0,30.0,1.14471423625946,-0.393296986818314,40.1263198852539,4.38662672042847,38.0,1.03044676780701,1.57000005245209,41.2104454040527,13.9591836734694,1.19055080413818,11.9984607696533,40.1584091186523,5.41311134235172,0.0,1.50166130065918,0.51952064037323,0.0,2.49215792320173,1.88532376289368,4.0,8.49987030029297,0.0,0.843432664871216,0.0,7.32745742797852,7.08457851409912,0.393228679895401,0.198687136173248,0.0,6.4482626914978,4.0,8.0,67.1000900268555,0.0,4.59021759033203,0.284635454416275,216.136962890625,2.0,3.52473711967468,1554.69787597656,405.613250732422,3.0,1.0
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0833333358168602,143.512008666992,38.9332313537598,0.33347287774086,6.47050809860229,12.8542957305908,0.5,2.0,4.04752540588379,0.0,8.86482810974121,0.205973833799362,0.0,39.9939422607422,233.457336425781,0.0,0.200123250484467,0.336699992418289,0.0,0.0,3.06512117385864,-29.7880268096924,58.97,0.0,0.0596225038170815,-8.30149364471436,-0.323000013828278,0.0,0.0,2.0,0.346346616744995,0.0579,6.125,0.0699227675795555,-0.255623072385788,12.5531721115112,0.0,1.06903564929962,0.564639210700989,2.51999998092651,0.192991003394127,0.0,112.043997764587,0.25,0.0456435456871986,1.0,1.25,-0.156677961349487,0.70710676908493,0.0390463136136532,1.40829122066498,0.0461367107927799,0.735702276229858,0.605305075645447,0.0166666675359011,0.450839400291443,0.0,125.639984130859,0.0403814539313316,5.0,2.0,0.107978478074074,-93.578353881836,2.11933207511902,5.0,0.0,-26.0789375305176,0.402633428573608,1.31916093826294,1.45532333850861,0.0117851132526994,0.0,0.837936818599701,0.113366886973381,84.8644485473633,3.84477519989014,0.0,0.459378451108932,24.3743000030518,1.0,1.0,58.9700012207031,0.0,0.48702672123909,0.106544405221939,51.0,0.163668096065521,61.3348121643066,2.12061429023743,0.0,0.0,0.025000000372529,45.6829948425293,0.394694894552231,0.117851130664349,0.00340206897817552,4.09180212020874,0.201184466481209,0.0,-0.293974071741104,1.14746582508087,0.16666667163372,88.0500030517578,0.733400404453278,-0.0819263383746147,0.0,0.0,0.428372502326965,21.6292,0.44004762172699,2.0,11.0433835983276,16.0061416625977,10.2421007156372,0.125,1.0,7.0,0.0,-0.309486895799637,13.2655143737793,9.99882507324219,12.0,0.268837302923203,1.24000000953674,9.60148525238037,6.125,1.0,11.9888429641724,4.88103008270264,2.52,0.0,0.402368932962418,0.373945355415344,1.0,1.25,4.68679809570312,0.0,3.07651543617249,0.0,1.0,0.0,2.56349611282349,1.0,0.117851130664349,0.378519773483276,0.0,1.82872819900513,6.0,3.0,8.72198104858398,0.0,0.664557635784149,0.2665995657444,67.0418167114258,1.0,0.25,237.090347290039,192.681793212891,1.0,1.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,83.1076126098633,34.0730285644531,0.2192362844944,7.7129545211792,14.5423135757446,0.5,4.0,2.6589527130127,0.0,7.74603509902954,0.0,0.0,39.2492141723633,273.249694824219,0.0,0.0,0.555599987506866,0.0,0.0,5.37799692153931,-17.4434719085693,62.65,1.0,0.0,-6.1046895980835,0.742999970912933,0.0,0.0,1.0,0.0396737493574619,0.9134,4.0,0.0523788072168827,-0.0134777948260307,10.853964805603,0.0,0.0,0.857484340667725,1.33333337306976,-0.00635908078402281,0.0,70.0960006713867,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.598264694213867,0.0,0.265885919332504,0.0,125.569885253906,0.0465251728892326,2.0,0.0,0.335410207509995,-55.8068428039551,1.42082035541534,2.0,0.0,-19.5307140350342,0.671462893486023,1.25623059272766,0.957526624202728,0.0,0.0,0.0,0.30869135260582,39.3189964294434,3.33311676979065,0.0,0.0,20.3145999908447,1.0,0.0,62.6500015258789,0.0,0.421717315912247,0.0,9.0,0.245258405804634,58.4499778747559,2.20100545883179,0.0,1.0,0.0,25.9768390655518,0.401735305786133,0.0,0.0,4.54547214508057,0.0,0.0,-0.178542643785477,1.44947719573975,0.0,52.0200004577637,0.874206840991974,-0.062484547495842,0.0,2.0,0.109367303550243,22.3867,0.666223466396332,0.0,10.4877414703369,31.972677230835,4.83597040176392,0.0,0.0,0.0,0.0,-0.298427104949951,6.94943475723267,26.4012451171875,9.0,0.174584671854973,1.46000003814697,0.0,4.0,0.0,11.9986572265625,0.0,1.33333333333333,0.0,0.577350258827209,0.564017474651337,0.0,0.0,17.0725288391113,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.287276655435562,1.0,0.0,2.0,1.0,6.36001062393188,0.0,0.0,0.125793129205704,61.4289360046387,0.0,0.0,138.914459228516,186.998825073242,0.0,0.0
+InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,1.12100303173065,392.236206054688,35.3492240905762,0.321642130613327,9.06227111816406,21.5449523925781,0.5,2.0,45.5015106201172,0.0,17.05810546875,0.931197345256805,0.0,90.355598449707,522.444580078125,0.0,0.869828402996063,1.60930001735687,12.0,5.0,5.85982513427734,-94.8436889648438,50.74,0.0,0.863490998744965,-7.46485376358032,2.45900011062622,0.0,0.0,2.0,0.082837276160717,4.301,13.4320983886719,0.0258579794317484,-0.00804583262652159,37.94189453125,0.0,2.53423357009888,0.973749935626984,6.25,-0.0300188530236483,3.19322633743286,210.174995422363,0.0,0.0,0.0,3.72889423370361,-0.000611513911280781,0.0,0.0518340393900871,2.9505307674408,-0.0243281088769436,3.73431468009949,0.691013514995575,0.0889038145542145,0.725337088108063,0.0,167.088775634766,0.0398416891694069,3.0,0.0,0.51109379529953,-175.388305664062,5.50127267837524,3.0,0.0,-13.8042726516724,0.287922322750092,4.02737760543823,2.75255584716797,0.0853803232312202,7.0,2.64204287528992,2.58984637260437,18.3194122314453,17.0607147216797,0.125,1.50930058956146,72.6808013916016,1.0,2.0,50.7400016784668,3.06061792373657,0.11823546141386,0.925346910953522,280.0,0.359602391719818,202.070114135742,13.8670034408569,0.0,3.05521059036255,0.398022681474686,212.107223510742,0.308986514806747,0.0,0.170988291501999,11.6507339477539,0.151374712586403,0.0,-0.324334293603897,1.4818127155304,0.326454192399979,817.030029296875,0.96612310409546,-0.0255273506045341,0.0,0.0,0.119769714772701,70.9464,0.621068060398102,0.0,18.079963684082,14.0050954818726,18.8585433959961,0.111111111111111,0.0,23.0,1.0,-0.302281498908997,25.3294811248779,5.2745680809021,32.0,0.441155582666397,2.67000007629395,24.9942226409912,13.4320987654321,0.0,11.8500003814697,16.4956665039062,6.25,10.0,1.07789754867554,0.539102554321289,2.0,3.72889417360285,3.47353076934814,0.0,7.23281669616699,1.0,5.99731492996216,0.0,5.94160413742065,10.9420738220215,0.284517794847488,0.161338835954666,2.0,4.19293594360352,15.0,3.0,79.4010009765625,0.0,3.29048871994019,0.0338769070804119,206.586456298828,2.0,1.90671277046204,567.62451171875,373.675231933594,0.0,0.0
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.344913214445114,341.442321777344,28.6804637908936,0.464310199022293,7.68573617935181,12.881196975708,0.444444447755814,13.0,30.0272464752197,0.0,21.9833126068115,0.205973833799362,0.0,42.8993186950684,394.634185791016,0.0,0.222784593701363,-0.134900003671646,0.0,0.0,3.36892461776733,-42.9398498535156,58.97,0.0,0.194541275501251,-6.93381786346436,2.22900009155273,0.0,0.0,4.0,0.33426496386528,2.3165,13.0,0.056655902415514,-0.267100095748901,29.3546886444092,0.0,1.06903564929962,0.773314654827118,8.59171581268311,0.214601621031761,0.0,172.098996162415,0.25,0.0,1.0,6.12244892120361,-0.166394397616386,0.70710676908493,0.0,1.45710682868958,0.0677917003631592,1.3148478269577,0.777269661426544,0.0,0.778003990650177,0.0,97.7495727539062,0.0293508507311344,5.0,2.0,0.107978478074074,-97.841926574707,4.53354597091675,5.0,0.0,-15.7992658615112,0.301293849945068,2.61081862449646,2.96811413764954,0.0117851132526994,0.0,1.55059254169464,0.0181980095803738,44.2354583740234,11.3929424285889,0.111111111938953,0.87500262260437,44.2860984802246,0.800000011920929,8.0,58.9700012207031,2.81280064582825,0.362270295619965,0.42969337105751,159.0,0.262116432189941,149.707229614258,7.77935028076172,0.0,0.471404522657394,0.238839402794838,149.848663330078,0.222730323672295,0.0,0.10501516610384,5.6531662940979,0.0,0.0,-0.222940757870674,1.41238260269165,0.0,628.049987792969,0.899205923080444,-0.0359999090433121,0.0,5.0,0.362645000219345,49.048,0.567203938961029,5.0,16.0433826446533,15.9969234466553,14.2421007156372,0.666666666666667,1.0,14.0,0.0,-0.301631897687912,16.2655143737793,0.463347345590591,29.0,0.645477414131165,1.78999996185303,17.2659473419189,13.0,1.0,11.8900003433228,16.5420475006104,8.59171597633136,0.0,0.402368932962418,0.380868405103683,1.0,6.12244897959184,2.32415413856506,3.0,4.43006896972656,0.0,3.9779007434845,0.0,3.25160050392151,1.67081260681152,0.117851130664349,0.260522186756134,2.0,2.23858118057251,6.0,3.0,56.3242607116699,0.0,1.11214172840118,0.100794069468975,243.370483398438,8.0,0.689826428890228,439.284240722656,341.120056152344,0.0,1.0
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.319035589694977,136.448043823242,23.1781692504883,0.367723733186722,8.06513118743896,11.9694061279297,0.5,4.0,10.1884717941284,0.0,10.5904493331909,0.293502807617188,0.0,32.9115943908691,311.570068359375,0.0,0.26573771238327,-0.224000006914139,6.0,1.0,3.29023146629333,-20.1832885742188,45.56,2.0,0.210975825786591,-3.63228797912598,-0.446999996900558,0.0,0.0,0.0,0.129176154732704,1.1992,8.10000038146973,0.0310675352811813,-0.0840424373745918,19.3295516967773,0.0,1.08925569057465,0.871602952480316,4.0,0.0639663711190224,0.0,130.085997581482,0.0,0.0,0.0,2.28571438789368,-0.0721288770437241,0.0,0.0248451996594667,1.33925569057465,0.040455088019371,1.37377345561981,0.686596632003784,0.0111111113801599,0.421060681343079,0.0,101.560844421387,0.0369360111653805,4.0,1.0,0.157735019922256,-62.2829742431641,2.82387542724609,4.0,0.0,-11.2087621688843,0.395191729068756,1.79319286346436,1.75085580348969,0.0258198883384466,4.0,1.1033102273941,0.0501759983599186,12.4878311157227,6.95451307296753,0.0,0.586996495723724,40.3876991271973,1.0,2.0,0.0,1.01626551151276,0.213298976421356,0.327829211950302,90.0,0.287880688905716,72.101921081543,4.98759746551514,0.0,0.5,0.0999727174639702,44.2170639038086,0.313403397798538,0.0,0.0402100346982479,3.87878060340881,0.102062076330185,0.0,-0.192197054624557,1.51996493339539,0.0589255653321743,199.039993286133,0.96146422624588,-0.0345887653529644,0.0,0.0,0.13090854883194,38.435,0.61729109287262,0.0,11.8544330596924,15.9949178695679,11.5781946182251,0.2,1.0,11.0,0.333333343267441,-0.30892750620842,13.7443799972534,4.93508768081665,17.0,0.21605958044529,1.67999994754791,12.8550987243652,8.1,1.41421353816986,11.9885530471802,8.38411331176758,4.0,3.0,0.402368932962418,0.534950137138367,1.0,2.28571428571429,0.965947031974792,0.0,3.78362226486206,0.0,3.96540641784668,0.0,3.09851837158203,2.14913988113403,0.117851130664349,0.251758217811584,1.0,2.03653573989868,9.0,2.0,19.0297393798828,0.0,1.41711032390594,0.0385358035564423,120.93620300293,2.0,0.569035589694977,198.731002807617,222.497055053711,1.0,0.0
+InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,5.1583833694458,875.701171875,71.0051422119141,0.403537094593048,11.1184425354004,32.2922172546387,0.444444447755814,2.0,49.7885475158691,0.0,26.1133117675781,2.11540603637695,5.0,93.3495635986328,418.660583496094,0.0,3.43030333518982,-1.72850000858307,11.0,5.0,4.98340892791748,-190.04069519043,78.13,2.0,4.15882158279419,-22.7909278869629,0.754999995231628,1.0,0.0,1.0,0.762819945812225,2.1272,15.2702331542969,0.0769757628440857,-0.403350263834,45.4006881713867,0.0,4.77183055877686,0.750129997730255,5.5,0.186422064900398,21.3672943115234,300.180992126465,0.25,0.175606653094292,1.0,2.08284020423889,-0.369152694940567,1.44741547107697,0.285692662000656,9.372727394104,0.407056391239166,13.8004693984985,0.730660378932953,0.383012443780899,1.48747575283051,0.0,158.564605712891,0.0548519194126129,5.0,1.0,0.832598268985748,-322.805236816406,7.82071352005005,6.0,0.0,-38.7129249572754,0.192374989390373,6.4081506729126,4.58000087738037,0.213527247309685,1.0,5.33761167526245,2.98771214485168,170.055709838867,13.6211175918579,0.0,4.31934928894043,79.405403137207,0.800000011920929,1.0,74.2200012207031,0.908832609653473,0.133995652198792,2.87470984458923,371.0,0.190086185932159,253.237289428711,7.99262046813965,0.0,2.4911732673645,1.97122287750244,515.53955078125,0.269339591264725,0.29264360666275,1.37053334712982,19.0109558105469,0.661460280418396,0.0,-0.548320531845093,1.33254301548004,1.16455733776093,1343.06005859375,0.711141526699066,-0.0657581984996796,1.51622176170349,0.0,0.272886484861374,79.6988,0.542951583862305,2.0,27.6468143463135,15.9999399185181,30.3209190368652,0.037037037037037,0.0,44.0,0.0,-0.391732186079025,47.8661346435547,3.73641967773438,39.0,1.04849588871002,2.67000007629395,50.6418380737305,15.2702331961591,0.0,11.8999996185303,53.1858177185059,5.5,5.0,1.71298611164093,0.386054337024689,0.0,2.08284023668639,3.4470374584198,3.0,10.5820302963257,0.0,2.52726197242737,0.0,9.92727088928223,16.7302055358887,0.563091933727264,0.336242645978928,1.0,9.53385257720947,11.0,3.0,101.791122436523,0.0,7.65975141525269,0.288858503103256,271.587066650391,1.0,6.33019351959229,1198.50646972656,430.151672363281,3.0,4.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,152.785369873047,53.6303749084473,0.189125180244446,6.77386045455933,21.1305847167969,0.400000005960464,0.0,6.04775810241699,0.0,6.559241771698,0.172132596373558,0.0,44.4430999755859,174.930328369141,0.0,0.135756701231003,0.277200013399124,6.0,2.0,4.62259387969971,-37.2781639099121,40.46,0.0,0.137870818376541,-10.4234218597412,0.653999984264374,2.0,0.0,0.0,0.110546119511127,1.0978,6.125,1.26664545518906e-09,-0.0325078591704369,16.164758682251,0.0,0.81649661064148,0.637303650379181,2.51999998092651,-0.00534715643152595,0.333333343267441,104.063997268677,0.200000002980232,0.0,0.0,1.79999995231628,-0.00383768999017775,0.0,0.0277777779847383,0.760079681873322,-0.0499259009957314,1.13807117938995,0.567939221858978,0.0248451996594667,0.476378351449966,0.0,138.571716308594,0.0658842772245407,2.0,0.0,0.149071201682091,-116.231750488281,2.2685809135437,2.0,0.0,-32.4997901916504,0.429665774106979,1.51639783382416,1.79535222053528,0.0,4.0,0.849709272384644,0.076839841902256,145.792404174805,5.16391563415527,0.0,0.452632397413254,34.1668014526367,0.666666686534882,0.0,40.4599990844727,0.0,0.259644895792007,0.286066293716431,58.0,0.239245519042015,58.4199714660645,3.36856341362,0.0,0.0,0.0496903993189335,49.0017395019531,0.432060778141022,0.0,0.0,6.77705907821655,0.0833333358168602,0.0,-0.362405717372894,1.12618744373322,0.16666667163372,140.020004272461,0.545425415039062,-0.101332977414131,0.0,0.0,0.120624952018261,29.7716,0.474775850772858,0.0,9.54893779754639,15.9959173202515,8.66418361663818,0.0,0.0,7.0,0.0,-0.361396819353104,11.3283681869507,15.0752372741699,14.0,6.54085008378047e-09,1.89999997615814,8.32836818695068,6.125,0.0,11.8500003814697,2.66418385505676,2.52,6.0,0.577350258827209,0.462286442518234,0.0,1.8,10.0288095474243,0.0,3.3650438785553,0.0,3.30192732810974,0.0,2.30453038215637,5.65685415267944,0.0,0.347672641277313,0.0,1.4267463684082,8.0,0.0,11.2116737365723,0.0,1.30473780632019,0.454574584960938,43.5792961120605,0.0,0.333333343267441,269.017120361328,182.151016235352,0.0,0.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.32471287250519,463.303680419922,62.5426216125488,0.153542309999466,10.0137023925781,29.8970985412598,0.444444447755814,0.0,31.6342105865479,0.0,12.6648979187012,0.936467051506042,0.0,90.0093688964844,395.355102539062,0.0,0.945904433727264,-2.37120008468628,12.0,6.0,5.88872241973877,-134.588287353516,104.08,0.0,1.09223628044128,-16.0804538726807,-0.582000017166138,0.0,0.0,0.0,0.0679397881031036,1.6824,12.4567470550537,0.00211682007648051,-0.0140925543382764,34.8551025390625,0.0,3.11453151702881,0.759042322635651,5.10416650772095,-0.0334786921739578,5.26933193206787,200.159996032715,0.0,0.0,0.0,2.83111119270325,0.0145832905545831,0.0,0.0481125228106976,3.48781371116638,0.00270501663908362,4.9586329460144,0.629030287265778,0.0796118155121803,0.940569996833801,0.0,182.731353759766,0.0606952048838139,4.0,0.0,0.5,-273.232666015625,4.88076829910278,4.0,0.0,-32.6455268859863,0.201304972171783,3.6873927116394,2.76436471939087,0.0833333358168602,6.0,2.50690865516663,5.62258958816528,97.2224731445312,14.0861377716064,0.0,1.50863575935364,73.6706008911133,0.800000011920929,1.0,104.080001831055,0.0,0.0829052925109863,1.04163086414337,230.0,0.351227015256882,152.623306274414,11.2919549942017,0.0,0.0,0.531730711460114,228.213012695312,0.370969712734222,0.0,0.264090657234192,14.7266397476196,0.136082768440247,0.0,-0.554699778556824,1.27005994319916,0.350732952356339,721.039978027344,0.802625060081482,-0.0662748888134956,0.0,0.0,0.151954084634781,69.5276,0.577564299106598,0.0,17.4399528503418,14.0060987472534,17.6647415161133,0.0588235294117647,0.0,24.0,0.0,-0.302005261182785,25.3294811248779,4.4704065322876,30.0,0.0298178177326918,2.33999991416931,26.0494575500488,12.4567474048443,0.0,11.8500003814697,16.9971122741699,5.10416666666667,10.0,1.27614235877991,0.538953304290771,0.0,2.83111111111111,1.29299449920654,0.0,7.05539989471436,4.0,5.46963167190552,0.0,5.94414329528809,15.0080585479736,0.416666656732559,0.196247175335884,0.0,4.03467750549316,16.0,4.0,46.6511116027832,0.0,3.39886808395386,0.197374954819679,127.114860534668,1.0,2.18593811988831,736.536376953125,309.846221923828,0.0,0.0
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,186.149169921875,61.0860404968262,0.199999868869781,5.01932811737061,30.9788684844971,0.333333343267441,5.0,2.91850733757019,0.0,7.38203477859497,0.0456435456871986,0.0,32.9823913574219,137.836196899414,0.0,0.0,0.57150000333786,0.0,0.0,3.80779671669006,-29.5344104766846,53.31,0.0,0.0,-9.4293146133423,0.497000008821487,1.0,0.0,0.0,0.259615421295166,0.1256,5.0,0.044644583016634,-0.229266658425331,9.5579652786255,0.0,0.40824830532074,0.491264581680298,2.25,0.142307981848717,0.0,70.0269985198975,0.0,0.0,1.0,4.0,-0.0428490415215492,0.5,0.0,0.0,0.0,0.0,0.663750410079956,0.0,0.594361841678619,0.0,105.310569763184,0.0989134535193443,3.0,0.0,0.0456435456871986,-94.3013916015625,1.08597922325134,3.0,0.0,-30.1071701049805,0.363919317722321,0.509276688098907,0.946385025978088,0.0,0.0,0.193349167704582,0.326612263917923,175.355453491211,3.60537075996399,0.0,0.0,15.5243997573853,0.5,1.0,53.310001373291,0.0,0.307224780321121,0.0,19.0,0.269646733999252,65.1066207885742,2.49802541732788,0.0,0.5,0.0,58.3003692626953,0.336249619722366,0.0,0.0,9.7023229598999,0.0,0.0,-0.301098048686981,1.36906445026398,0.0,61.0299987792969,0.440101772546768,-0.096130184829235,0.0,0.0,0.294618487358093,17.3645,0.704688966274261,0.0,6.90892601013184,15.9982576370239,5.16246128082275,0.25,0.0,2.0,0.0,-0.345405131578445,5.88140106201172,8.88195610046387,10.0,0.160960271954536,1.35000002384186,2.49827718734741,5.0,0.0,11.9966878890991,0.0,2.25,0.0,0.40824830532074,0.464375644922256,0.0,4.0,12.656964302063,0.0,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.262493133544922,1.0,0.0,4.0,3.0,6.90440320968628,0.0,0.0,0.559898257255554,102.570510864258,1.0,0.0,280.450561523438,207.881088256836,0.0,1.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.144337564706802,113.957786560059,16.5580654144287,0.379870176315308,7.06577014923096,8.97875022888184,0.400000005960464,2.0,6.50185012817383,0.0,12.55006980896,0.182246178388596,0.0,23.616039276123,340.584564208984,0.0,0.207735031843185,-0.954599976539612,0.0,0.0,3.21393537521362,-9.92177963256836,32.67,0.0,0.182246178388596,-2.58139753341675,0.818000018596649,0.0,0.0,2.0,0.0583950057625771,1.0916,6.125,0.146192952990532,-0.0322024784982204,18.4699306488037,0.0,0.492799282073975,0.515828371047974,3.11111116409302,0.0296408515423536,0.0,104.067997932434,0.0,0.0,0.0,1.79999995231628,-0.0211913622915745,0.0,0.079056940972805,0.594861328601837,-0.00503975944593549,0.492799282073975,0.796409666538239,0.0353553406894207,0.334594696760178,0.0,69.3397216796875,0.0263627637177706,3.0,1.0,0.100000001490116,-29.1316184997559,3.01502966880798,3.0,0.0,-7.57931470870972,0.387785345315933,2.09597301483154,1.73557841777802,0.0,0.0,1.44792556762695,0.911261141300201,0.0,4.62141132354736,0.0,0.95886468887329,26.8162994384766,0.666666686534882,1.0,32.6699981689453,0.0,0.107013434171677,0.632076680660248,60.0,0.108691595494747,92.3818054199219,2.21021509170532,0.0,0.0,0.111535504460335,38.8122634887695,0.2035903185606,0.0,0.0288675129413605,3.05802392959595,0.102062076330185,0.0,-0.0855341702699661,1.3370509147644,0.0721687823534012,268.029998779297,1.0,-0.0222538411617279,0.0,0.0,0.0973048061132431,28.9992,0.414257049560547,5.0,9.49444484710693,15.9949169158936,9.24582481384277,0.125,1.0,7.0,0.0,-0.162982970476151,10.218207359314,1.30201923847198,18.0,0.675617754459381,1.67999994754791,8.16273975372314,6.125,1.0,11.8999996185303,3.83036923408508,3.11111111111111,0.0,0.20412415266037,0.54292368888855,1.0,1.8,2.22294759750366,3.0,2.91228413581848,0.0,6.08364343643188,0.0,2.30209517478943,0.0,0.0,0.375551581382751,0.0,1.59538793563843,3.0,1.0,13.7149324417114,,1.10517168045044,0.0,201.905120849609,1.0,0.348461717367172,143.089401245117,271.244842529297,1.0,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.492799282073975,412.514770507812,63.4843406677246,0.442014425992966,8.72513389587402,22.7142105102539,0.428571432828903,7.0,20.76100730896,0.0,30.232105255127,0.898287653923035,0.0,104.208786010742,423.202667236328,0.0,1.40006458759308,0.0841000005602837,0.0,0.0,4.2667441368103,-141.574737548828,51.38,0.0,1.67760372161865,-20.7337341308594,0.834999978542328,0.0,0.0,6.0,0.475796908140182,2.2128,12.0714282989502,0.137521922588348,-0.399710416793823,34.115894317627,0.0,2.18041300773621,0.802238643169403,5.77777767181396,0.346750259399414,0.0,245.968996047974,0.0,0.0,0.0,3.27272725105286,-0.089303694665432,0.5,0.0484365150332451,3.36681795120239,-0.291282176971436,4.10933446884155,0.597066402435303,0.0414355918765068,0.811155438423157,0.0,204.912719726562,0.0446644723415375,4.0,1.0,0.378565520048141,-278.387878417969,6.06197643280029,4.0,0.0250125098973513,-40.7701301574707,0.222920119762421,4.24890756607056,1.94457709789276,0.0862803980708122,0.0,2.8706750869751,0.0070728100836277,85.3494033813477,8.95813465118408,0.0,2.23238754272461,55.7243003845215,0.75,5.0,51.3800010681152,0.0,0.242071062326431,1.5621166229248,149.0,0.234053149819374,154.416427612305,5.78161716461182,0.0,0.0,0.717804193496704,209.785247802734,0.402933597564697,0.0,0.31220617890358,11.5513582229614,0.0883883461356163,1.0,-0.547412753105164,1.28306198120117,0.139419376850128,659.070007324219,0.832171738147736,-0.0801690369844437,0.0,2.0,0.32890847325325,56.6374,0.513214528560638,7.0,37.3448333740234,34.970157623291,27.6194343566895,0.357142857142857,1.0,19.0,0.0,-0.30292621254921,32.3978004455566,4.03130483627319,29.0,1.23193979263306,1.46000003814697,31.7766342163086,12.0714285714286,0.5,11.9985513687134,36.2866058349609,5.77777777777778,0.0,0.946923434734344,0.327832996845245,0.0,3.27272727272727,5.63638162612915,1.0,5.48896408081055,0.0,6.77558326721191,0.144337564706802,4.25565433502197,0.0,0.27629292011261,0.217073887586594,0.0,3.30588698387146,5.0,4.0,43.5695953369141,2.0,2.48761653900146,0.167828246951103,98.7266540527344,5.0,1.12009978294373,690.902648925781,303.639373779297,1.0,1.0
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,263.343811035156,79.2511978149414,0.462949305772781,7.27388143539429,31.4740772247314,0.400000005960464,10.0,7.72534894943237,0.0,8.04203510284424,0.217784494161606,0.0,67.8198089599609,140.554000854492,0.0,0.159661740064621,-0.118600003421307,0.0,0.0,3.24147057533264,-95.5288314819336,116.88,1.0,0.0958766639232635,-17.6856918334961,-0.767000019550323,2.0,1.0,1.0,0.38000077009201,-1.7875,10.0,0.153988659381866,-0.181469455361366,15.1219654083252,0.0,1.30333185195923,0.891955614089966,4.76033067703247,0.0542981773614883,0.333333343267441,142.049997329712,1.45096266269684,0.0,2.0,4.48000001907349,0.00625451374799013,0.0,0.0,1.48899304866791,-0.226648956537247,1.64746475219727,0.505060195922852,0.0,0.711411714553833,0.0,183.212249755859,0.0850258320569992,6.0,2.0,0.185260400176048,-258.066925048828,2.17729997634888,7.0,0.0,-47.7771224975586,0.237448588013649,1.35664415359497,1.12557101249695,0.0158113874495029,0.0,0.62807685136795,0.0140659604221582,229.616744995117,5.4217095375061,0.0,0.27054163813591,28.9158992767334,0.666666686534882,4.0,114.050003051758,0.0,0.195751592516899,0.088755302131176,72.0,0.228805154561996,69.2065658569336,3.46125650405884,0.0,0.0,0.0,97.4821701049805,0.494939833879471,0.0,0.0,11.650782585144,0.0,0.0,-0.697156488895416,1.3425544500351,0.0,106.069999694824,0.37970045208931,-0.129067793488503,0.0,2.0,0.275792300701141,28.55,0.539031684398651,1.0,14.1778402328491,16.016996383667,11.4082860946655,0.444444444444444,1.0,10.0,0.0,-0.334721833467484,14.957594871521,6.55263566970825,15.0,0.834881782531738,1.01999998092651,13.3490324020386,10.0,1.0,11.9989995956421,12.9294204711914,4.7603305785124,0.0,0.90824830532074,0.34057354927063,1.0,4.48,5.97143983840942,0.0,4.04189395904541,0.0,0.0,0.0,2.24134039878845,1.41421353816986,0.16666667163372,0.207604467868805,0.0,1.5157356262207,6.0,5.0,16.3996658325195,0.0,0.877664387226105,0.620299577713013,3.7462592124939,4.0,0.0,521.410705566406,186.95849609375,0.0,0.0
+InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,2.25540161132812,320.948394775391,59.4008674621582,0.295709252357483,10.051929473877,22.2790470123291,0.428571432828903,0.0,24.2877521514893,0.0,10.6616563796997,1.05523109436035,0.0,99.2383728027344,324.540374755859,0.0,1.53542292118073,0.933700025081635,12.0,5.0,5.48431921005249,-128.799667358398,54.37,0.0,1.92943596839905,-17.1525115966797,0.708999991416931,1.0,0.0,0.0,0.307959884405136,2.1676,12.055401802063,0.0227361861616373,-0.0815299972891808,32.3803443908691,0.0,3.34963870048523,0.731498301029205,4.59183692932129,0.00599646335467696,11.6217460632324,216.150994300842,0.646330416202545,0.0,2.0,1.86555624008179,-0.0590866655111313,0.0,0.0674590393900871,6.15172100067139,-0.140664383769035,9.69198989868164,0.535182237625122,0.11022587865591,0.694603145122528,0.0,214.773742675781,0.0482167750597,3.0,2.0,0.445618152618408,-278.750885009766,5.20322227478027,3.0,0.0,-37.1218185424805,0.277091830968857,3.90353107452393,2.75821757316589,0.111964896321297,7.0,2.9304678440094,0.87179571390152,137.519729614258,10.8605623245239,0.0,2.1268515586853,69.3286972045898,0.75,0.0,54.3699989318848,0.0,0.167824178934097,1.47175669670105,211.0,0.29247310757637,114.26114654541,7.85541725158691,0.0,0.0,0.791752457618713,148.297439575195,0.4648177921772,0.0,0.462897062301636,10.2942581176758,0.188411757349968,0.0,-0.603278458118439,1.40891683101654,0.416858673095703,457.029998779297,0.702376961708069,-0.0803398117423058,0.0,0.0,0.250395834445953,61.4138,0.569503009319305,0.0,19.3234062194824,15.9969253540039,19.9962768554688,0.0,0.0,32.0,0.0,-0.359694421291351,29.9925518035889,6.9443097114563,25.0,0.24692776799202,2.67000007629395,35.6530113220215,12.0554016620499,0.0,11.8999996185303,33.0916633605957,4.59183673469388,10.0,1.13996183872223,0.543704628944397,0.0,1.86555621653778,6.04042387008667,0.0,7.47979211807251,0.0,6.74417209625244,0.0,6.85639619827271,16.8907260894775,0.4793361723423,0.253966361284256,0.0,6.10073471069336,17.0,2.0,40.4984855651855,0.0,4.9997992515564,0.297623038291931,32.5125961303711,0.0,3.18302011489868,599.699279785156,247.286346435547,0.0,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,,,,6.64411687850952,,0.5,2.0,,0.0,8.47524166107178,0.133492842316628,0.0,,,0.0,0.126366481184959,-0.602800011634827,5.0,1.0,3.99474692344666,,33.37,0.0,0.0248451996594667,,0.382999986410141,1.0,0.0,2.0,0.262317299842834,0.7719,5.14285707473755,,-0.106095008552074,14.4047584533691,0.0,0.492799282073975,,2.34375,-0.0934500396251678,0.0,92.0529975891113,0.0,0.039283711463213,0.0,1.1851851940155,0.107042357325554,0.333333343267441,0.0277777779847383,0.594861328601837,-0.0386559516191483,0.20412415266037,,0.0124225998297334,,0.0,,,1.0,0.0,0.0833333358168602,,2.06494927406311,2.0,0.0,,,1.23747742176056,,0.0,3.0,0.735937893390656,0.363367825746536,,,0.0,0.402544885873795,8.89589977264404,1.0,1.0,33.3699989318848,0.0,,0.107501164078712,44.0,,,,0.0,0.0,0.0248451996594667,,,0.144337564706802,0.0,,0.102062076330185,0.0,,,0.102062076330185,127.019996643066,,,0.0,0.0,0.169376835227013,24.6308,,1.0,8.54893779754639,16.0007247924805,7.99627590179443,0.142857142857143,0.0,4.0,0.0,-0.404704570770264,9.32836818695068,,13.0,,1.78999996185303,5.10656118392944,5.14285714285714,0.0,11.9939661026001,2.66418385505676,2.34375,0.0,0.20412415266037,,0.0,1.18518518518519,,3.0,2.55873084068298,0.0,3.30192732810974,0.0,2.05209517478943,2.82842707633972,0.0,,0.0,1.41861128807068,5.0,1.0,,0.0,0.492799282073975,,,1.0,0.20412415266037,,,1.0,0.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,126.46167755127,39.4910774230957,0.495157301425934,6.44700574874878,12.9207067489624,0.5,7.0,4.70325088500977,0.0,7.08403491973877,0.207906872034073,0.0,31.4703426361084,183.927917480469,0.0,0.0477985441684723,0.425300002098083,0.0,0.0,3.05924677848816,-26.0168762207031,76.75,0.0,0.00912870932370424,-7.16521549224854,-0.149000003933907,1.0,0.0,0.0,0.161995515227318,0.0924,7.0,0.207525968551636,-0.115917377173901,11.7579650878906,0.0,1.27614235877991,0.680088698863983,3.06122446060181,0.099287636578083,0.0,98.0409984588623,0.25,0.0,1.0,2.66666674613953,-0.0974544435739517,0.0,0.0,0.70710676908493,0.0330864191055298,0.235702261328697,0.56724888086319,0.0,0.468950837850571,0.0,116.699729919434,0.0479131415486336,5.0,1.0,0.150000005960464,-96.4769439697266,1.52700138092041,5.0,0.0,-26.5703716278076,0.404590845108032,0.928863227367401,1.1224125623703,0.0223606806248426,0.0,0.428999245166779,0.180880084633827,85.7414474487305,3.89661908149719,0.0,0.0386698320508003,22.8313007354736,1.0,2.0,76.75,0.0,0.281978189945221,0.0,36.0,0.128319650888443,41.2512283325195,1.9655567407608,0.0,0.5,0.0,34.102840423584,0.432751148939133,0.0,0.0,3.48431897163391,0.0,0.0,-0.357760101556778,1.4671905040741,0.0,79.0500030517578,0.682049751281738,-0.0985294356942177,0.0,0.0,0.25370928645134,23.9135,0.571846783161163,0.0,9.62890243530273,15.9982595443726,7.74410200119019,0.333333333333333,1.0,6.0,0.0,-0.355067610740662,9.35275650024414,13.6308660507202,12.0,0.8086496591568,1.12999999523163,8.07591533660889,7.0,1.0,11.9966869354248,3.32793498039246,3.06122448979592,0.0,0.569035589694977,0.400186419487,1.0,2.66666666666667,0.319242000579834,0.0,2.62954902648926,0.0,0.0,0.0,1.78202176094055,0.0,0.235702261328697,0.288047820329666,1.0,0.471404522657394,6.0,3.0,10.383885383606,0.0,0.0,0.317950278520584,36.2699165344238,2.0,0.0,222.938629150391,152.969650268555,0.0,0.0
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.569035589694977,484.709686279297,26.9643478393555,0.440198808908463,9.02613162994385,14.8212814331055,0.5,1.0,39.7088356018066,0.0,34.0557250976562,1.86773252487183,3.0,42.4817886352539,491.812561035156,1.5,2.75216841697693,-1.69229996204376,0.0,0.0,4.74305486679077,-45.5973930358887,35.91,0.0,3.69058609008789,-6.45423221588135,0.188999995589256,0.0,0.0,6.0,0.323306083679199,1.0205,9.2421875,0.108285374939442,-0.326708167791367,35.5742721557617,0.915329873561859,3.12415623664856,0.801103353500366,2.56790113449097,0.432383269071579,0.75,197.092997550964,0.0,0.367607325315475,0.0,1.22222220897675,-0.347378015518188,0.0,0.90119993686676,5.51616716384888,0.0576184168457985,7.33290529251099,0.849626839160919,1.61390435695648,0.91193825006485,0.0,79.9257202148438,0.0278849266469479,4.0,1.0,1.13975882530212,-85.7874450683594,5.8545241355896,4.0,0.0245071537792683,-12.1430654525757,0.24514028429985,5.5693998336792,4.52581644058228,0.207752674818039,0.0,3.85719609260559,2.86387920379639,39.7033157348633,11.6611661911011,0.5,2.66695809364319,56.4845008850098,1.0,3.0,35.9099998474121,2.44297575950623,0.25693279504776,1.92078721523285,145.0,0.12770339846611,240.02734375,5.87261629104614,1.06066012382507,3.07795667648315,1.20468366146088,257.630889892578,0.15037314593792,0.353553384542465,0.458294034004211,7.87774658203125,1.28617906570435,0.0,-0.161401480436325,1.41184687614441,2.73115706443787,974.049987792969,0.925301730632782,-0.0228461008518934,0.0,0.0,0.27582386136055,49.4511,0.460288822650909,3.0,21.504846572876,30.973762512207,25.4545764923096,0.1875,3.0,21.0,0.0,-0.263217478990555,30.7119560241699,8.85231018066406,32.0,1.26273369789124,1.89999997615814,29.7232933044434,9.2421875,0.0,11.8900003433228,22.99338722229,2.5679012345679,0.0,1.65688526630402,0.51135927438736,0.0,0.897959183673469,0.113231964409351,3.0,6.824462890625,0.0,0.75,0.096225045621395,5.01814985275269,3.57165241241455,0.526099443435669,0.388110101222992,3.0,3.77942204475403,5.0,4.0,84.9314193725586,0.0,2.55213809013367,0.074698269367218,371.664459228516,3.0,1.49578189849854,570.497131347656,451.590179443359,3.0,0.0
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,1.61506271362305,600.224670410156,57.6359176635742,0.360343307256699,10.0171718597412,27.5547962188721,0.444444447755814,2.0,48.0017623901367,0.0,20.0033111572266,0.945359408855438,0.0,89.7128448486328,463.470336914062,0.0,1.10783922672272,-0.975000023841858,12.0,6.0,4.9990086555481,-139.725463867188,70.5,0.0,1.17347240447998,-16.5097770690918,0.882000029087067,0.0,0.0,0.0,0.340085357427597,2.5352,14.4099721908569,0.0380113087594509,-0.178155511617661,39.1126861572266,0.0,2.99437594413757,0.787654519081116,6.43787002563477,-0.0531510189175606,5.26933193206787,228.165994644165,0.0,0.0,0.0,3.32179927825928,0.0924159958958626,0.0,0.0481125228106976,4.12112474441528,-0.0247300174087286,5.2467827796936,0.702175617218018,0.0714758932590485,1.09362053871155,0.0,163.458480834961,0.0502053536474705,4.0,0.0,0.451184451580048,-254.582397460938,5.52816295623779,4.0,0.0,-30.0811214447021,0.222817689180374,3.91345882415771,3.28670406341553,0.0670614913105965,6.0,2.800288438797,0.950625002384186,85.3714828491211,15.7350473403931,0.111111111938953,1.78141415119171,79.8580017089844,0.800000011920929,3.0,70.5,2.41317749023438,0.0797325149178505,1.17809188365936,264.0,0.314833074808121,211.51448059082,11.8502340316772,0.0,2.7623987197876,0.634576857089996,329.428375244141,0.297824412584305,0.0,0.333140581846237,15.1232242584229,0.136082768440247,0.0,-0.463853865861893,1.59182405471802,0.310875236988068,919.039978027344,0.844451546669006,-0.0548083670437336,0.142857149243355,0.0,0.094812586903572,73.8068,0.622000992298126,0.0,20.268913269043,15.9982633590698,20.660737991333,0.157894736842105,0.0,28.0,0.0,-0.375982999801636,27.9931087493896,3.42027568817139,34.0,0.598109781742096,2.55999994277954,31.100040435791,14.409972299169,0.0,11.9961957931519,23.9931087493896,6.43786982248521,10.0,1.13807117938995,0.60947972536087,0.0,3.32179930795848,1.57158720493317,0.0,7.43748807907104,2.0,5.46963167190552,0.0,6.52149343490601,15.0080585479736,0.319035589694977,0.208877921104431,2.0,4.89777135848999,16.0,2.0,87.0321197509766,0.0,3.8245849609375,0.155548423528671,221.924850463867,3.0,2.57619261741638,854.807067871094,385.383331298828,0.0,2.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,141.794326782227,18.9125232696533,0.543794214725494,7.49042320251465,10.101185798645,0.333333343267441,6.0,6.49230432510376,0.0,15.0344839096069,0.61237245798111,0.0,12.1118259429932,306.047119140625,0.0,0.20412415266037,0.981800019741058,0.0,0.0,4.65437078475952,-5.90265655517578,9.23,0.0,0.0,-2.88915276527405,1.32000005245209,0.0,0.0,3.0,0.168171614408493,1.4313,6.0,0.235134929418564,-0.0867317318916321,17.603515625,0.0,1.06066012382507,0.607770144939423,1.63265311717987,-0.0128095149993896,0.0,76.0539979934692,0.0,0.0,0.0,5.33333349227905,0.0154554387554526,0.0,0.0,0.353553384542465,0.0,0.0,0.887344539165497,0.0,0.432444274425507,0.0,36.9386405944824,0.0308065917342901,1.0,0.0,1.11237239837646,-18.0019187927246,2.11237239837646,1.0,0.20412415266037,-8.81133651733398,0.77616161108017,2.31649661064148,1.24229311943054,0.0,0.0,0.61237245798111,0.963931262493134,21.8432884216309,4.54573678970337,2.44948983192444,0.0,26.8162994384766,0.5,1.0,9.22999954223633,0.0,0.123332180082798,0.0,24.0,0.118683159351349,95.400291442871,2.23458218574524,0.0,0.0,0.0,46.4930000305176,0.112655453383923,0.0,0.0,3.31208181381226,0.0,0.0,-0.0549022443592548,1.46915674209595,0.0,259.010009765625,0.933382332324982,-0.0268728099763393,0.0,0.0,0.13202939927578,26.762,0.482839912176132,0.0,6.77446889877319,15.9949159622192,5.66418409347534,0.2,0.0,3.0,0.0,-0.378271877765656,7.99627590179443,16.9539222717285,18.0,1.06886148452759,1.89999997615814,3.0,6.0,0.0,11.8900003433228,0.0,1.63265306122449,0.0,1.56066012382507,0.442522644996643,0.0,5.33333333333333,0.0,0.0,2.91421365737915,0.0,0.0,0.353553384542465,1.06066012382507,0.0,0.0,0.273287534713745,4.0,0.0,0.0,1.0,14.0052080154419,0.0,0.0,0.0666176527738571,254.013122558594,1.0,0.0,159.796249389648,290.951751708984,0.0,1.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,57.3347129821777,11.5980243682861,0.333333104848862,6.43870115280151,7.43793439865112,0.5,4.0,3.51082158088684,0.0,8.74565601348877,0.0,0.0,14.1242589950562,264.656036376953,0.0,0.0,1.79589998722076,0.0,0.0,5.170485496521,-3.83273816108704,0.0,1.0,0.0,-1.10099291801453,1.84800004959106,0.0,0.0,2.0,0.00335499970242381,1.5824,4.0,0.074145182967186,-0.00190073996782303,12.3743438720703,0.0,0.0,0.994768679141998,1.33333337306976,0.000223240029299632,0.0,48.0439987182617,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.798348248004913,0.0,0.216638594865799,0.0,53.3683624267578,0.028104156255722,0.0,0.0,0.353553384542465,-14.4819602966309,1.35355341434479,0.0,0.0,-4.16008949279785,0.368415772914886,1.20710682868958,1.51904106140137,0.0,0.0,0.0,3.22525691986084,0.0,3.52908158302307,1.5,0.0,19.9312992095947,1.0,0.0,0.0,0.0,0.196872562170029,0.0,9.0,0.121564693748951,55.9185638427734,1.74837613105774,0.0,3.0,0.0,15.173978805542,0.201651781797409,0.0,0.0,1.96849429607391,0.0,0.0,-0.0547199286520481,1.42615008354187,0.0,109.0,1.0,-0.0157188531011343,0.0,3.0,0.048163253813982,20.488,0.598798155784607,0.0,4.0,12.1100368499756,3.0,0.0,0.0,0.0,0.0,-0.175211980938911,3.0,9.1530818939209,12.0,0.261664390563965,1.89999997615814,0.0,4.0,0.0,11.8900003433228,0.0,1.33333333333333,0.0,0.577350258827209,0.494018852710724,0.0,0.0,6.17570829391479,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.430435240268707,2.0,0.0,2.0,0.0,7.73484563827515,0.0,0.0,0.0,157.919326782227,0.0,0.0,71.8166732788086,211.287689208984,0.0,0.0
+InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,3.88387799263,1081.49255371094,81.7566833496094,0.419832020998001,12.5283632278442,31.984920501709,0.5,11.0,83.7373123168945,0.0,34.7507972717285,2.08867263793945,5.0,170.232971191406,465.570678710938,0.0,3.31490421295166,0.716099977493286,16.0,4.0,3.79633736610413,-428.289733886719,85.52,1.0,4.2758412361145,-33.8522567749023,2.04299998283386,3.0,1.0,2.0,0.508023798465729,3.2934,24.638671875,0.143959894776344,-0.174432784318924,65.7752075195312,0.0,4.3781533241272,0.960716545581818,11.2276544570923,-0.0170141793787479,11.4635934829712,385.264989852905,1.47084140777588,0.0372678004205227,1.0,6.29250907897949,-0.133374333381653,0.0,0.160255745053291,7.96338081359863,0.106785535812378,11.2098627090454,0.632011413574219,0.274382889270782,1.59007966518402,1.0,250.28742980957,0.0470262803137302,3.0,1.0,1.10829472541809,-629.699035644531,10.1655149459839,5.0,0.0,-49.7717590332031,0.155744194984436,8.01928520202637,4.78235483169556,0.215764567255974,8.0,5.4524245262146,0.512799203395844,214.579223632812,17.1682319641113,0.5,4.24827909469604,121.12149810791,1.0,8.0,82.6900024414062,4.16670608520508,0.103899396955967,2.97621965408325,680.0,0.183111295104027,292.370941162109,9.91434001922607,0.0,4.53799104690552,1.92477440834045,735.577087402344,0.367988616228104,0.0641500279307365,1.25209808349609,21.7545413970947,0.376823514699936,0.0,-0.925823867321014,1.3824737071991,0.725091516971588,2730.06005859375,0.684511840343475,-0.0731776356697083,0.0,7.0,0.334944665431976,113.6921,0.527351975440979,2.0,34.9599075317383,18.9984073638916,34.4087104797363,0.25,1.0,47.0,0.0,-0.392150163650513,49.9277038574219,3.55276966094971,58.0,2.47153663635254,3.44000005722046,50.8208618164062,24.638671875,0.0,11.9883785247803,56.2303924560547,11.2276543209877,12.0,2.40474414825439,0.435289680957794,0.0,6.29250891795482,0.431309461593628,6.0,13.347635269165,0.0,14.8815784454346,0.0,9.89836502075195,30.4315414428711,0.403665900230408,0.278558373451233,2.0,8.96189975738525,7.0,5.0,218.090713500977,0.0,6.99062824249268,0.315488129854202,179.575057983398,8.0,5.17554903030396,1711.19152832031,429.862487792969,1.0,0.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.16666667163372,301.769989013672,45.8104019165039,0.446307003498077,7.57672929763794,16.5209102630615,0.428571432828903,11.0,13.7556161880493,0.0,14.9632768630981,0.246069297194481,0.0,42.2608184814453,255.324691772461,0.0,0.238944873213768,0.0143999997526407,0.0,0.0,3.34167456626892,-52.7687530517578,85.49,0.0,0.141161993145943,-10.5236682891846,-0.633000016212463,2.0,0.0,4.0,0.307690382003784,-0.104,11.0,0.13710318505764,-0.191014602780342,21.8407230377197,0.0,1.11785113811493,0.656183660030365,6.69421482086182,0.0798303931951523,0.0,150.072997093201,0.577757060527802,0.0,1.0,4.44444465637207,-0.0298642683774233,0.0,0.0,1.50592231750488,-0.0459855310618877,1.0648478269577,0.672638714313507,0.0,0.839886844158173,0.0,117.620391845703,0.0459810271859169,6.0,1.0,0.115432038903236,-146.866104125977,3.20918464660645,6.0,0.0,-29.289493560791,0.315409749746323,1.70274019241333,1.60656452178955,0.0141421351581812,0.0,0.982183933258057,0.000207360004424118,103.973709106445,7.27175712585449,0.0,0.467294007539749,38.9272994995117,0.75,5.0,85.4899978637695,0.965489387512207,0.189249560236931,0.165347322821617,107.0,0.231473550200462,86.8345260620117,4.66821146011353,0.0,0.333333343267441,0.070295438170433,108.425476074219,0.327361315488815,0.0,0.0198938716202974,5.93593645095825,0.0,0.0,-0.408757984638214,1.62696850299835,0.0,331.059997558594,0.710620164871216,-0.0815185755491257,0.0,2.0,0.236346185207367,40.1916,0.597933113574982,3.0,14.4033708572388,15.9987049102783,12.2423791885376,0.5,1.0,12.0,0.333333343267441,-0.418947279453278,14.017219543457,8.81184387207031,22.0,0.996981024742126,1.35000002384186,15.2938442230225,11.0,1.41421353816986,11.9963998794556,13.1548585891724,6.69421487603306,0.0,0.402368932962418,0.582728326320648,2.0,4.44444444444444,0.428518325090408,0.0,3.69608855247498,0.0,1.10520946979523,0.0,2.86651206016541,1.31037068367004,0.117851130664349,0.220932096242905,1.0,1.85521471500397,6.0,4.0,28.5045146942139,0.0,0.724344193935394,0.289379835128784,124.0576171875,5.0,0.333333343267441,448.636108398438,241.678009033203,0.0,0.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.770279943943024,375.149139404297,34.1586723327637,0.347760766744614,8.94060325622559,19.2606449127197,0.5,3.0,30.8483734130859,0.0,19.1368980407715,0.492496848106384,0.0,45.6067581176758,430.125854492188,0.0,0.624802708625793,1.2393000125885,6.0,3.0,4.86938667297363,-47.5639381408691,18.46,1.0,0.60365754365921,-6.8390941619873,2.54399991035461,0.0,0.0,0.0,0.309429407119751,2.4323,11.0769233703613,0.0475654937326908,-0.176810875535011,30.2991027832031,0.0,1.42534029483795,0.758163273334503,5.671875,-0.0449164845049381,1.65096366405487,164.118995666504,0.0,0.0,0.0,3.0,0.15249215066433,0.0,0.0240562614053488,2.22720551490784,-0.120921172201633,2.5791871547699,0.783583879470825,0.0366521999239922,0.817210853099823,0.0,99.3480606079102,0.0419566668570042,2.0,0.0,0.235702261328697,-103.611511230469,4.13282871246338,2.0,0.0,-14.8980274200439,0.331758260726929,2.68213486671448,3.39233708381653,0.0138888889923692,3.0,1.82799136638641,1.53586447238922,28.9345264434814,11.3144569396973,0.458566069602966,1.1742707490921,57.9244995117188,1.0,4.0,18.4599990844727,3.90690088272095,0.101118057966232,0.713634252548218,151.0,0.239458456635475,165.129684448242,7.38394212722778,0.0,2.62798619270325,0.349420428276062,172.216094970703,0.216416105628014,0.0,0.167217239737511,8.84179878234863,0.0680413842201233,0.0,-0.225703448057175,1.21894145011902,0.144337564706802,573.02001953125,0.936970114707947,-0.0324533060193062,0.333333343267441,3.0,0.106572493910789,53.447,0.476901978254318,1.0,14.5489377975464,15.9982604980469,14.3283681869507,0.307692307692308,0.0,17.0,0.0,-0.374986231327057,17.3283672332764,5.02638864517212,27.0,0.538177728652954,2.45000004768372,19.1028366088867,11.0769230769231,0.0,11.9962329864502,15.6604595184326,5.671875,6.0,0.537457466125488,0.394278764724731,0.0,3.0,0.629645228385925,1.0,4.80440902709961,0.0,4.55655384063721,0.0,3.99413347244263,7.67819404602051,0.0833333358168602,0.299823224544525,2.0,3.13182878494263,8.0,0.0,55.6435470581055,0.0,2.22964811325073,0.0630298927426338,260.3642578125,4.0,1.31221628189087,478.760620117188,359.712341308594,0.0,2.0
+InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,3.95706343650818,183.184829711914,35.8962783813477,0.0721567049622536,11.2300806045532,15.2773294448853,0.5,3.0,29.2364253997803,0.0,11.0948629379272,1.33495843410492,0.0,137.055068969727,507.816986083984,0.0,2.0941755771637,-0.0465999990701675,19.0,1.0,3.94892573356628,-105.521774291992,45.82,0.0,2.83492112159729,-10.4706516265869,6.95699977874756,0.0,0.0,0.0,0.0570435300469398,5.0154,12.7190084457397,0.00518130790442228,0.000557304476387799,36.8651351928711,0.0,3.5546669960022,0.781172275543213,4.77685928344727,-0.016223045065999,10.6712808609009,238.180994033813,0.5,0.0,0.0,1.91920030117035,-0.0115081313997507,0.0,0.0865562632679939,6.40637397766113,-0.00129100040066987,10.1799898147583,0.46852770447731,0.171763509511948,0.360730022192001,0.0,269.890655517578,0.0300843212753534,2.0,2.0,0.548986315727234,-207.794891357422,6.06482315063477,0.0,0.0,-20.6189479827881,0.164554670453072,4.69783401489258,4.00377178192139,0.125559389591217,9.0,3.70234870910645,0.00217155995778739,0.0,11.2024736404419,0.0,2.8791196346283,2.88579988479614,1.0,1.0,34.1399993896484,0.0,0.17430254817009,2.20071029663086,264.0,0.228063508868217,120.823028564453,7.14065790176392,0.0,0.0,1.37704575061798,93.0243682861328,0.531472325325012,0.0,0.903378665447235,7.75808715820312,0.234708055853844,0.0,-0.409192472696304,1.10923647880554,0.556452393531799,619.030029296875,1.0,-0.0406031087040901,0.0,0.0,0.162157222628593,78.968,0.516554057598114,0.0,20.9089260101318,15.9959239959717,23.2731170654297,0.0454545454545455,0.0,37.0,0.0,-0.154957488179207,34.7710227966309,6.94982767105103,28.0,0.0580434650182724,2.89000010490417,38.8269233703613,12.7190082644628,0.0,11.8500003814697,35.4911079406738,4.77685950413223,10.0,1.327721118927,0.520525693893433,0.0,1.9192003331945,1.7431423664093,0.0,8.66962051391602,0.0,11.3588514328003,0.0,7.77773332595825,23.7199459075928,0.440702944993973,0.357400685548782,0.0,7.16763401031494,19.0,0.0,42.0983352661133,0.0,6.44055080413818,0.0,-31.9643383026123,1.0,4.93668413162231,390.979736328125,237.926330566406,0.0,0.0
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,5.16561126708984,809.109252929688,69.2036437988281,0.259667009115219,10.6924905776978,29.2526836395264,0.444444447755814,2.0,62.0926132202148,0.0,21.7404842376709,1.65968954563141,2.0,104.474418640137,424.449401855469,0.0,2.53753423690796,-1.13530004024506,16.0,8.0,5.18460464477539,-220.022201538086,78.13,1.0,3.10514354705811,-22.6960048675537,1.65199995040894,1.0,0.0,1.0,0.74701189994812,3.0064,16.1938781738281,0.0335747338831425,-0.328907459974289,44.4935150146484,0.0,4.83660221099854,0.802364945411682,6.02055168151855,0.0975417047739029,21.3672943115234,312.19199180603,0.25,0.0793816149234772,1.0,2.33333325386047,-0.480904787778854,1.39629077911377,0.166238144040108,9.52715587615967,0.585340082645416,14.2630453109741,0.676282942295074,0.245645403862,1.42424595355988,0.0,183.902557373047,0.0514924451708794,5.0,1.0,0.692337870597839,-387.297180175781,7.4696249961853,6.0,0.0,-39.9509620666504,0.170732736587524,5.75286388397217,5.76025676727295,0.155708998441696,4.0,4.50429058074951,1.28890609741211,143.647201538086,15.681097984314,0.0,3.43170738220215,90.2273025512695,0.800000011920929,1.0,74.2200012207031,0.944173991680145,0.103427432477474,2.33435201644897,391.0,0.199315741658211,218.259323120117,9.39435195922852,0.0,2.4911732673645,1.52248334884644,459.652221679688,0.323717057704926,0.196418553590775,1.02271699905396,16.6183490753174,0.522165536880493,0.0,-0.681745290756226,1.21640956401825,1.01781952381134,1048.06005859375,0.747142970561981,-0.0703242421150208,1.51622176170349,0.0,0.260079950094223,85.5888,0.519814908504486,0.0,28.6468143463135,15.9999418258667,31.3209190368652,0.0357142857142857,0.0,47.0,0.0,-0.359740793704987,48.7558479309082,4.59484910964966,36.0,0.526488661766052,2.77999997138977,54.306022644043,16.1938775510204,0.0,11.8999996185303,56.4026641845703,6.02055164954029,11.0,1.70031785964966,0.436927646398544,0.0,2.33333333333333,2.17591333389282,0.0,10.9136419296265,0.0,3.63587737083435,0.0,10.2500095367432,18.3096237182617,0.577658295631409,0.367337614297867,1.0,9.78564262390137,18.0,2.0,106.264053344727,0.0,7.89913558959961,0.252856999635696,200.291473388672,1.0,6.41362047195435,1196.40649414062,384.194030761719,3.0,4.0
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.603553414344788,158.840225219727,22.9526557922363,0.410187065601349,7.49679899215698,9.97231769561768,0.428571432828903,2.0,9.03728199005127,0.0,14.1680698394775,0.364492356777191,0.0,35.8023147583008,361.047729492188,0.333333343267441,0.378715604543686,-0.469199985265732,0.0,0.0,3.29763245582581,-21.7150192260742,65.34,0.0,0.299803733825684,-4.68652153015137,-0.153999999165535,0.0,0.0,4.0,0.125104576349258,0.2327,9.09090900421143,0.152498096227646,-0.0555891506373882,21.4719295501709,0.0,0.98559856414795,0.696138501167297,4.79289960861206,0.039472121745348,0.0,148.080997467041,0.142857149243355,0.0,0.0,2.84444451332092,-0.023014223203063,0.0,0.0,1.15226519107819,-0.0435129255056381,0.986532926559448,0.725348591804504,0.0,0.439942449331284,0.0,99.1622772216797,0.0276204962283373,6.0,2.0,0.200000002980232,-60.1444549560547,3.53005933761597,6.0,0.0,-12.9803380966187,0.266352832317352,2.42417883872986,1.86671352386475,0.0,0.0,1.67962336540222,0.220148637890816,0.0,5.47035884857178,0.0,1.0535089969635,39.0746002197266,0.75,2.0,65.3399963378906,0.0,0.0763963386416435,0.648854851722717,112.0,0.129695281386375,94.5531463623047,2.76942586898804,0.0,0.0,0.419041931629181,57.3488998413086,0.274651437997818,0.0,0.114640727639198,3.60048270225525,0.0,0.0,-0.166583105921745,1.2461416721344,0.0,331.059997558594,1.0,-0.0359518602490425,0.0,0.0,0.173792064189911,34.9134,0.3589988052845,5.0,13.9888906478882,16.0168724060059,13.4916486740112,0.181818181818182,2.0,15.0,0.200000002980232,-0.275196433067322,15.4364137649536,0.980592250823975,21.0,0.834219336509705,1.35000002384186,17.6854667663574,9.09090909090909,2.0,11.9989995956421,10.3807144165039,4.79289940828402,0.0,0.40824830532074,0.476955860853195,2.0,2.84444444444444,1.2962634563446,1.0,4.05680131912231,0.0,5.23410606384277,0.0,3.36260867118835,0.0,0.0,0.341241508722305,0.0,2.27177762985229,3.0,2.0,18.8203258514404,0.0,1.5618349313736,0.0,162.723175048828,2.0,1.20710682868958,218.984680175781,261.885467529297,1.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,1.04676640033722,670.226318359375,82.0965194702148,0.501945376396179,9.7864465713501,39.330738067627,0.5,11.0,34.8991012573242,0.0,19.1368980407715,0.596261382102966,1.0,102.203742980957,316.563415527344,0.0,0.661472856998444,1.86329996585846,6.0,1.0,4.29689455032349,-217.258148193359,106.62,0.0,0.678584933280945,-21.9856662750244,2.32599997520447,2.0,0.0,2.0,0.51091593503952,1.789,15.0588235855103,0.139267608523369,-0.420172512531281,34.1031036376953,0.0,1.52015936374664,0.777906477451324,8.16326522827148,0.238688826560974,1.94416129589081,224.130994796753,0.125,0.0,2.0,6.47933864593506,-0.103510238230228,1.15470051765442,0.0320750139653683,1.80274939537048,0.146987944841385,2.38158059120178,0.613294422626495,0.0185185186564922,1.30370187759399,0.0,198.803314208984,0.0765048414468765,6.0,0.0,0.331849694252014,-422.603302001953,4.94866752624512,6.0,0.0,-42.7657852172852,0.153296291828156,3.33992052078247,3.39372539520264,0.0481125228106976,5.0,2.11344957351685,3.47188687324524,197.531356811523,10.9603786468506,0.0,1.32482039928436,61.6183013916016,1.0,7.0,106.620002746582,0.0,0.129555895924568,0.859748303890228,213.0,0.16332246363163,162.08967590332,6.04022741317749,0.0,0.0,0.396211087703705,344.559844970703,0.386705577373505,0.0,0.196899726986885,20.2197265625,0.102062076330185,0.0,-0.822033882141113,1.32586872577667,0.0589255653321743,689.059997558594,0.615768551826477,-0.083186574280262,0.25,3.0,0.276499420404434,61.798,0.393758028745651,2.0,20.8178520202637,15.9979295730591,19.3249225616455,0.411764705882353,0.0,19.0,0.0,-0.326867401599884,25.4269866943359,4.98999977111816,31.0,1.52642583847046,2.00999999046326,21.3249225616455,15.0588235294118,0.0,11.8500003814697,21.0993919372559,8.16326530612245,5.0,1.14982986450195,0.430165261030197,0.0,6.47933884297521,1.80494058132172,0.0,7.10056400299072,0.0,8.56995296478271,0.0,4.54611206054688,9.42196369171143,0.0833333358168602,0.309635758399963,0.0,3.31613230705261,6.0,6.0,77.1494903564453,0.0,2.74084258079529,0.384231418371201,116.488136291504,7.0,1.70748269557953,1092.82958984375,315.291442871094,0.0,2.0
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,1.36995851993561,230.467666625977,53.765323638916,0.393562525510788,9.72992134094238,16.487117767334,0.454545468091965,3.0,26.5926284790039,0.0,11.6644487380981,0.91360330581665,0.0,208.737915039062,569.831848144531,0.0,1.06673061847687,1.2878999710083,12.0,5.0,3.56416296958923,-210.051956176758,55.05,0.0,1.11805987358093,-21.8272724151611,4.76300001144409,0.0,0.0,0.0,0.232480511069298,5.2171,14.4099721908569,0.0710036158561707,-0.0574504658579826,33.6535491943359,0.0,2.78576731681824,0.965000927448273,6.43787002563477,-0.0544153526425362,3.08133912086487,277.041993141174,0.5,0.0,0.0,3.99583768844604,0.0108154136687517,0.333333343267441,0.0518340393900871,3.45401000976562,-0.0737953186035156,4.3356409072876,0.39114710688591,0.0881382301449776,0.393609464168549,0.0,356.497802734375,0.0281578991562128,3.0,2.0,0.591416001319885,-358.742004394531,5.69029808044434,1.0,0.0,-37.278205871582,0.305923640727997,4.27145290374756,1.60061204433441,0.0509984381496906,7.0,2.69974112510681,1.65868639945984,15.6918544769287,12.5830726623535,0.0,1.76791286468506,15.7361001968384,0.833333313465118,3.0,43.3699989318848,0.0,0.125786408782005,1.06872153282166,316.0,0.351344585418701,134.10009765625,10.0890169143677,0.0,0.0,0.533206284046173,134.944274902344,0.608852922916412,0.0,0.22688926756382,9.65359783172607,0.151374712586403,0.0,-0.612685739994049,1.42414104938507,0.291233360767365,370.059997558594,0.97320032119751,-0.063666433095932,0.0,0.0,0.219878777861595,71.8,0.548027992248535,0.0,36.1089019775391,34.9698524475098,24.8407764434814,0.157894736842105,0.0,25.0,0.0,-0.358482837677002,36.9063415527344,4.80050897598267,25.0,0.893443703651428,2.11999988555908,38.7280426025391,14.409972299169,0.0,11.8500003814697,34.7267036437988,6.43786982248521,12.0,1.39516818523407,0.482550531625748,0.0,3.99583766909469,0.830720663070679,0.0,7.91611242294312,0.0,6.39426708221436,0.0,6.07945203781128,13.0106897354126,0.284517794847488,0.127203583717346,0.0,4.59700202941895,16.0,0.0,53.6035690307617,2.0,3.56158638000488,0.0267996918410063,-127.471900939941,3.0,2.30855226516724,589.209655761719,229.025894165039,0.0,1.0
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.268728733062744,305.765716552734,42.2221527099609,0.615084111690521,7.62592554092407,17.7145442962646,0.428571432828903,11.0,16.6595802307129,0.0,15.8296909332275,0.203561648726463,0.0,54.9148750305176,340.859191894531,0.0,0.164600849151611,-0.478100001811981,0.0,0.0,3.35397243499756,-56.8306503295898,76.75,0.0,0.10823579877615,-10.4095287322998,1.76999998092651,1.0,0.0,2.0,0.157817542552948,1.6528,11.0,0.0883733406662941,-0.112798593938351,24.1323089599609,0.0,1.08925569057465,0.871007680892944,6.69421482086182,0.0917155593633652,0.0,146.084997177124,0.25,0.0,1.0,5.28925609588623,-0.0830141082406044,0.0,0.0,1.17258894443512,0.0257975794374943,0.71129447221756,0.695610404014587,0.0,0.719877660274506,0.0,129.288497924805,0.0417061299085617,5.0,1.0,0.120710678398609,-133.798889160156,3.60312223434448,5.0,0.0,-24.5076103210449,0.323197364807129,2.23550534248352,1.2928524017334,0.0158113874495029,0.0,1.31651949882507,0.228579610586166,83.8876037597656,9.44954395294189,0.0,0.696967363357544,36.4803009033203,0.75,6.0,76.75,1.80720400810242,0.225514903664589,0.321456432342529,111.0,0.331107705831528,125.49494934082,7.32160425186157,0.0,0.16666667163372,0.179264962673187,129.873001098633,0.304389595985413,0.0,0.0733632668852806,7.52419519424438,0.0,0.0,-0.315008610486984,1.56011557579041,0.0,419.049987792969,0.802499711513519,-0.0576993450522423,0.0,5.0,0.253987193107605,42.3815,0.579034268856049,4.0,13.6289024353027,15.9982614517212,11.744101524353,0.6,1.0,11.0,0.0,-0.355059564113617,13.5189418792725,9.25031566619873,24.0,0.835087776184082,1.57000005245209,13.4082860946655,11.0,1.0,11.9963550567627,11.4906749725342,6.69421487603306,0.0,0.5,0.365997135639191,1.0,5.28925619834711,0.758858919143677,3.0,3.90812683105469,0.0,3.96540641784668,0.0,2.64565467834473,1.20855021476746,0.16666667163372,0.136816367506981,1.0,1.66538822650909,6.0,3.0,34.013858795166,0.0,0.709772825241089,0.197500258684158,166.169784545898,6.0,0.45412415266037,439.564605712891,295.458282470703,0.0,0.0
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.40129292011261,320.420593261719,43.2346687316895,0.493809670209885,10.4406290054321,14.279260635376,0.5,4.0,13.0808038711548,0.0,18.8825187683105,1.35362613201141,0.0,39.8655395507812,268.076080322266,0.0,1.95459342002869,-2.05229997634888,0.0,0.0,4.12540102005005,-47.2968254089355,67.77,1.0,1.57940626144409,-10.8895244598389,1.39100003242493,1.0,1.0,1.0,0.222288012504578,-0.6812,10.0833330154419,0.205300286412239,-0.102290071547031,29.8794803619385,0.0,1.79064047336578,0.582192480564117,4.296875,0.0143602387979627,0.0,154.103996276855,0.5,0.0,1.0,2.77777767181396,0.00916536804288626,0.0,0.0883883461356163,3.11923670768738,-0.0866198390722275,3.09226155281067,0.718136250972748,0.125,0.852003157138824,0.0,106.003074645996,0.0379687659442425,1.0,1.0,0.771656513214111,-125.762969970703,4.60374641418457,2.0,0.125,-28.9554080963135,0.279419660568237,3.83529949188232,2.22547936439514,0.0,0.0,2.87345194816589,4.21193552017212,108.003021240234,6.40826559066772,0.0,2.07564449310303,41.7888984680176,1.0,3.0,63.3199996948242,0.0,0.218680948019028,1.36618435382843,108.0,0.0855627954006195,101.569961547852,2.86716723442078,0.0,0.0,0.54738312959671,120.503486633301,0.281863749027252,0.0,0.210281640291214,5.37013149261475,0.0883883461356163,0.0,-0.33440563082695,1.51788914203644,0.125,709.030029296875,0.712818324565887,-0.0769928619265556,0.0,2.0,0.279297709465027,45.7176,0.509731590747833,7.0,13.9089260101318,15.9982604980469,12.8303689956665,0.25,0.0,15.0,0.0,-0.351368337869644,17.6048374176025,8.18036556243896,29.0,1.31561875343323,2.11999988555908,16.1627388000488,10.0833333333333,0.0,11.9962692260742,15.4911079406738,4.296875,0.0,1.11535501480103,0.514347910881042,0.0,2.77777777777778,0.859652578830719,6.0,5.01218461990356,1.0,9.98957538604736,0.125,3.50547456741333,2.33747792243958,0.0,0.347282648086548,0.0,2.86981725692749,3.0,3.0,27.8837985992432,0.0,1.97514450550079,0.28718164563179,164.072967529297,3.0,0.817513883113861,446.183563232422,270.076049804688,0.0,0.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.811929047107697,184.237335205078,41.081241607666,0.129105433821678,8.57438373565674,19.3395214080811,0.5,0.0,10.5865087509155,0.0,11.6196556091309,0.441986858844757,0.0,45.7709922790527,256.529663085938,0.0,0.569400668144226,0.767099976539612,6.0,2.0,4.12385606765747,-35.8666725158691,26.3,1.0,0.627074122428894,-7.86329174041748,0.76800000667572,0.0,0.0,0.0,0.244870468974113,1.5382,7.63888883590698,0.0332370921969414,-0.141916289925575,22.7783432006836,0.0,1.29197371006012,0.860635697841644,3.1640625,0.0529459789395332,1.65096366405487,140.096996307373,0.0,0.0,1.0,1.60000002384186,-0.0294161457568407,0.5,0.0532932952046394,1.95425176620483,-0.00431009288877249,2.71106457710266,0.650079429149628,0.0708615332841873,0.509409725666046,0.0,126.555168151855,0.0534730888903141,2.0,1.0,0.219913199543953,-99.1700744628906,3.64682960510254,2.0,0.0,-21.7417221069336,0.354353904724121,2.58179330825806,2.0094199180603,0.0240562614053488,4.0,1.79486393928528,0.588442385196686,105.138633728027,6.76997232437134,0.0,1.22033607959747,44.7696990966797,1.0,0.0,26.2999992370605,0.0,0.340491086244583,0.839010834693909,108.0,0.252461969852448,85.0329666137695,4.53553819656372,0.0,0.0,0.366250514984131,66.6328048706055,0.34992054104805,0.0,0.177149802446365,6.99449157714844,0.151374712586403,0.0,-0.27420175075531,1.22188186645508,0.282117545604706,290.019989013672,0.709295392036438,-0.0601150915026665,0.0,0.0,0.266850382089615,40.398,0.570054054260254,2.0,12.5489377975464,15.9977855682373,12.9962759017944,0.0,0.0,14.0,0.0,-0.303208827972412,18.1028366088867,7.23567485809326,19.0,0.225014179944992,2.23000001907349,15.6604595184326,7.63888888888889,0.0,11.9967565536499,8.99627590179443,3.1640625,5.0,0.622008442878723,0.522722363471985,0.0,1.6,11.7894926071167,2.0,4.72284078598022,0.0,6.63197565078735,0.0,3.80187177658081,8.44211196899414,0.0833333358168602,0.296813607215881,0.0,3.1080687046051,9.0,1.0,19.4072151184082,0.0,2.60960268974304,0.29070457816124,108.557960510254,0.0,1.43704426288605,283.407409667969,235.113128662109,1.0,1.0
+InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,1.4064017534256,376.089447021484,45.2222290039062,0.311272829771042,9.65201568603516,22.0643901824951,0.5,4.0,30.3509769439697,0.0,15.5316905975342,0.55823427438736,0.0,107.501472473145,473.802398681641,0.0,0.715137958526611,1.89709997177124,12.0,3.0,4.73535633087158,-116.344573974609,32.59,1.0,0.718232333660126,-12.6168413162231,2.74399995803833,1.0,0.0,1.0,0.131079733371735,3.9615,12.4567470550537,0.0337926298379898,-0.0749018043279648,35.2103080749512,0.0,1.58503758907318,0.910574018955231,6.07438039779663,0.0134195536375046,2.00414514541626,198.159995079041,0.0,0.0,1.0,3.76923084259033,-0.00085377017967403,0.0,0.0598527938127518,2.47384715080261,-0.00292302411980927,2.98875188827515,0.637832760810852,0.0423489958047867,0.690301060676575,0.0,197.315765380859,0.040498536080122,2.0,0.0,0.341202259063721,-213.547012329102,5.15287113189697,2.0,0.0,-23.1578369140625,0.321722656488419,3.57191634178162,1.85972452163696,0.0277777779847383,9.0,2.26532983779907,3.59898829460144,71.0170669555664,14.8231287002563,0.0,1.54585325717926,72.6998977661133,1.0,2.0,32.5900001525879,1.38443660736084,0.202459469437599,1.00666975975037,255.0,0.380559772253036,189.326782226562,12.4624919891357,0.0,1.19389832019806,0.461227238178253,204.900848388672,0.362167239189148,0.0,0.287189811468124,12.0211095809937,0.185395404696465,0.0,-0.391959220170975,1.42822051048279,0.165963649749756,660.02001953125,0.869650304317474,-0.0425055250525475,0.0,2.0,0.137399479746819,67.2758,0.565234780311584,0.0,17.1344566345215,15.9949188232422,17.6644630432129,0.117647058823529,0.0,20.0,0.0,-0.348235309123993,23.3841133117676,11.2787857055664,29.0,0.500912487506866,2.77999997138977,20.6644630432129,12.4567474048443,0.0,11.8500003814697,17.8303699493408,6.07438016528926,10.0,0.945705771446228,0.551712930202484,1.0,3.76923076923077,4.7878565788269,0.0,6.80844497680664,0.0,12.7816572189331,0.0,5.01264619827271,12.6058540344238,0.0833333358168602,0.125460997223854,1.0,4.16757678985596,15.0,2.0,56.7836570739746,0.0,3.26419067382812,0.130349725484848,150.187942504883,2.0,1.82764005661011,589.636474609375,347.503692626953,0.0,0.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.875172734260559,602.536315917969,50.9877281188965,0.380789697170258,9.8947925567627,17.4852962493896,0.444444447755814,6.0,36.4226493835449,0.0,23.6245193481445,0.906518399715424,2.0,110.685203552246,453.487243652344,0.0,1.14153695106506,1.18340003490448,6.0,0.0,4.4922046661377,-194.669937133789,89.75,0.0,1.02706205844879,-18.275463104248,0.544000029563904,0.0,0.0,4.0,0.453916877508163,1.09278,14.0625,0.0730336010456085,-0.367327481508255,35.9554824829102,0.0,2.39749026298523,0.893857419490814,6.07438039779663,0.345910608768463,1.5,227.593996047974,0.0,0.0,1.0,4.81663513183594,-0.34142929315567,0.0,0.020833333954215,3.52449893951416,0.174907580018044,3.75694727897644,0.628032147884369,0.0433563962578773,1.10456466674805,0.0,202.9072265625,0.0320539027452469,5.0,0.0,1.04173386096954,-356.867340087891,5.5685772895813,5.0,0.125,-33.5024337768555,0.154014647006989,4.39143514633179,2.9829797744751,0.0,0.0,2.19350671768188,1.40043556690216,92.009391784668,12.5400676727295,0.595275402069092,1.47768831253052,60.3378982543945,0.800000011920929,3.0,84.2699966430664,1.76032793521881,0.0970291495323181,0.838843941688538,214.0,0.26681786775589,186.881362915039,8.6412410736084,0.0,2.13413596153259,0.592630088329315,328.681518554688,0.371967881917953,0.0,0.202830567955971,9.53816986083984,0.0680413842201233,4.0,-0.654206335544586,1.3049932718277,0.164266422390938,849.070007324219,0.831329107284546,-0.0614163875579834,0.0,3.0,0.306596636772156,60.8114,0.512208342552185,1.0,25.8726825714111,34.9688529968262,19.7797756195068,0.1875,0.0,20.0,4.0612621307373,-0.43003985285759,30.235387802124,0.571549355983734,33.0,0.915846347808838,1.67999994754791,26.4238719940186,14.0625,0.0,11.9530153274536,28.9024486541748,6.07438016528926,0.0,1.90403020381927,0.411995202302933,1.0,4.81663516068053,0.0366172306239605,0.0,7.05489540100098,0.0,0.142857149243355,0.25,4.63336229324341,1.63976919651031,0.0,0.237875878810883,3.0,3.63458013534546,4.0,6.0,72.5701675415039,1.0,2.39183592796326,0.168670877814293,139.682174682617,3.0,1.90850913524628,959.403625488281,342.589416503906,1.0,0.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,1.43055689334869,332.481201171875,47.1584625244141,0.299634635448456,10.1661405563354,21.7098236083984,0.5,2.0,25.2473449707031,1.0,15.9944839477539,0.784009456634521,2.0,93.2197875976562,424.626800537109,0.0,0.959335803985596,-0.47189998626709,11.0,2.0,3.58039736747742,-127.346153259277,125.0,0.0,0.891325294971466,-11.4612588882446,2.20499992370605,0.0,0.0,1.0,0.174915611743927,2.5271,12.4567470550537,0.0740418061614037,-0.098772220313549,32.7455177307129,0.0,2.42793583869934,0.87833434343338,5.55765581130981,0.037061370909214,2.18224716186523,228.191997528076,0.5,0.079056940972805,0.0,3.02972650527954,-0.0191033855080605,0.0,0.106834717094898,3.05008983612061,0.00737108942121267,3.25661945343018,0.540407836437225,0.114541046321392,0.738242983818054,0.0,206.985717773438,0.0482046045362949,5.0,2.0,0.396617084741592,-282.760070800781,5.25416564941406,4.0,0.0,-25.4486389160156,0.20823435485363,3.84432291984558,2.25698781013489,0.0339391753077507,4.0,2.77505731582642,0.222689613699913,25.7414245605469,10.7365980148315,0.0,1.85767018795013,19.2633991241455,1.0,3.0,125.0,0.0,0.104883171617985,1.09794175624847,252.0,0.286807835102081,109.611755371094,7.68465280532837,0.0,0.0,0.638539612293243,149.738967895508,0.459592163562775,0.117851130664349,0.343377232551575,9.77741527557373,0.234708055853844,2.0,-0.627841949462891,1.34106934070587,0.323895931243896,601.070007324219,0.942843616008759,-0.0565062910318375,0.0,0.0,0.191225305199623,64.1821,0.517229914665222,1.0,25.1166439056396,31.9720726013184,22.4712314605713,0.176470588235294,0.0,21.0,0.5,-0.275425553321838,31.5262813568115,0.441576570272446,28.0,0.794957041740417,1.67999994754791,27.4687175750732,12.4567474048443,0.288675129413605,11.9989995956421,22.6650505065918,5.55765595463138,5.0,1.03745746612549,0.524204850196838,0.0,3.02972651605232,2.37359595298767,1.0,6.76628255844116,1.0,4.25141477584839,0.0,5.58511114120483,9.28654956817627,0.25,0.21021443605423,0.0,4.19562721252441,9.0,3.0,49.7718124389648,0.0,2.9540581703186,0.0571563951671124,36.3968086242676,3.0,2.15935635566711,615.241271972656,243.382522583008,1.0,0.0
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.736781120300293,135.913970947266,45.5733604431152,0.522446811199188,7.17100620269775,11.2655029296875,0.5,15.0,14.3361978530884,0.0,11.0220346450806,0.209531024098396,1.0,126.309410095215,380.788360595703,0.56462162733078,0.198431700468063,-0.0697999969124794,0.0,0.0,2.76168203353882,-152.265472412109,165.15,0.0,0.153724387288094,-14.2794818878174,0.976000010967255,0.0,0.0,2.0,0.397429376840591,0.5495,15.0,0.191125363111496,-0.230479955673218,19.131965637207,0.0,1.21957874298096,0.827918946743011,8.18685150146484,0.141419127583504,0.0,222.044995307922,2.65669870376587,0.0,0.0,10.2857141494751,0.00772737246006727,4.69194936752319,0.0,1.33776438236237,-0.194886401295662,1.70570075511932,0.270881623029709,0.0,0.326546669006348,0.0,303.470794677734,0.0270664785057306,9.0,6.0,0.209138229489326,-365.832763671875,3.27271676063538,0.0,0.0,-34.3078575134277,0.167047291994095,1.98977029323578,2.0226936340332,0.0,0.0,0.966812252998352,0.00487203989177942,35.4277076721191,6.84096956253052,0.0,0.51867014169693,25.5303001403809,1.0,8.0,130.110000610352,0.0,0.143301486968994,0.255696803331375,172.0,0.134900838136673,46.9263954162598,3.51079320907593,0.0,0.0,0.0892033651471138,56.5695762634277,0.729118406772614,0.0,0.0338578522205353,4.68888330459595,0.0,0.0,-0.878949165344238,1.32220387458801,0.0,151.119995117188,0.914881467819214,-0.0824280008673668,0.908560276031494,3.0,0.286354571580887,44.263,0.441877275705338,2.0,23.0501861572266,16.0174407958984,19.9774703979492,0.571428571428571,0.0,14.0,0.0,-0.215013846755028,25.7971458435059,2.90196347236633,20.0,1.30748271942139,0.469999998807907,18.8704147338867,15.0,0.0,11.9989995956421,20.9774398803711,8.18685121107266,0.0,1.42886900901794,0.357879757881165,0.0,10.2857142857143,0.253234624862671,1.0,6.43796873092651,0.0,0.5,0.0,3.10926818847656,2.0,0.0,0.295673549175262,0.0,2.18477773666382,4.0,0.0,30.4619407653809,0.0,1.71696293354034,0.0851185470819473,-190.725494384766,8.0,0.925776898860931,501.746734619141,112.745277404785,0.0,3.0
+InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.58596801757812,2546.43408203125,138.920440673828,0.389584600925446,13.0747861862183,58.0326805114746,0.5,4.0,406.751861572266,0.0,64.9298629760742,3.99150061607361,1.0,610.801147460938,974.504150390625,0.100000001490116,4.81934833526611,3.1363000869751,24.0,8.0,6.05255746841431,-2321.70849609375,204.42,0.0,5.37068271636963,-95.8726501464844,0.791000008583069,3.0,3.0,6.0,0.773475348949432,7.0693,42.1487617492676,0.0900731310248375,-0.462437689304352,108.576133728027,0.0,10.0041255950928,0.78441995382309,18.2975158691406,0.104948818683624,9.47722816467285,712.612988471985,3.39011836051941,0.0,2.0,11.5200004577637,-0.0123328743502498,0.0,0.143186122179031,13.6474103927612,0.0143486065790057,17.6677513122559,0.565213620662689,0.182125136256218,2.14842653274536,0.0,515.332885742188,0.0489621721208096,7.0,6.0,2.26886677742004,-1958.82556152344,18.4021816253662,10.0,0.0969458445906639,-80.8877563476562,0.0760462805628777,14.3043632507324,11.154465675354,0.37337201833725,16.0,10.0005569458008,9.83637809753418,210.751251220703,39.6431121826172,0.0714285746216774,6.83288860321045,216.126693725586,1.0,13.0,194.729995727539,6.44281196594238,0.077561654150486,4.77353096008301,1827.0,0.221416085958481,794.029296875,24.9178695678711,0.0,2.87610626220703,2.81403040885925,3018.1748046875,0.434786379337311,0.0,1.98990857601166,68.7835540771484,0.416666656732559,0.0,-1.65266108512878,1.19619297981262,0.483413755893707,6099.14013671875,0.822189152240753,-0.068244993686676,0.0,2.0,0.315474957227707,191.9459,0.513486921787262,4.0,77.0734558105469,31.97438621521,84.0140609741211,0.236363636363636,2.0,85.0,0.0,-0.302091628313065,102.307243347168,0.0403154604136944,89.0,3.57077932357788,3.99000000953674,102.32585144043,42.1487603305785,0.0,11.9989995956421,99.3236923217773,18.2975156226185,24.0,6.21711492538452,0.293121427297592,0.0,11.52,0.140352264046669,1.0,23.9040203094482,0.0,0.0,0.866025388240814,17.9319324493408,47.9925193786621,1.63237142562866,0.2813720703125,2.0,14.3518753051758,23.0,11.0,1438.87707519531,0.0,11.8503341674805,0.177810832858086,154.589599609375,13.0,7.91806697845459,4505.259765625,669.922485351562,0.0,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,43.6988639831543,33.6408615112305,0.346866458654404,10.7745018005371,4.93859386444092,0.5,6.0,3.81304740905762,0.0,8.46603488922119,1.75631833076477,1.0,56.1249389648438,290.461120605469,0.0,1.26254642009735,2.49469995498657,0.0,0.0,6.09799766540527,-25.2236232757568,0.0,0.0,0.0,-8.33689212799072,3.0550000667572,0.0,0.0,2.0,0.116667233407497,2.3836,6.0,0.199644237756729,-0.0204532295465469,16.8939647674561,0.0,0.577350258827209,0.64533132314682,3.20000004768372,-0.0550944581627846,0.0,231.293996810913,0.0,0.0,0.0,3.0,-0.00328892027027905,0.0,0.0,0.288675129413605,0.0205029882490635,0.0,0.334757685661316,0.0,0.150446519255638,0.0,193.227020263672,0.0170025993138552,0.0,0.0,0.566946685314178,-86.8399276733398,4.14090394973755,0.0,0.0,-28.7022666931152,0.3819200694561,3.15693640708923,1.01218211650848,0.0,0.0,3.37808275222778,6.2235279083252,0.0,3.52318787574768,0.0,0.642857134342194,35.636100769043,1.0,2.0,0.0,0.0,0.173232227563858,0.0,29.0,0.134798154234886,28.2427234649658,1.80762159824371,0.0,0.0,0.0,12.6928215026855,0.665242314338684,0.0,0.0,1.43446946144104,0.0,0.0,-0.298972636461258,1.24349868297577,0.0,70.0299987792969,1.0,-0.0988162085413933,0.0,3.0,0.102133847773075,37.229,0.588407874107361,2.0,100.228935241699,78.91943359375,18.2570877075195,0.4,0.0,4.0,0.0,-0.191176891326904,23.9097633361816,21.4370918273926,11.0,0.703384160995483,1.46000003814697,73.4994583129883,6.0,0.0,11.9988794326782,19.6369514465332,3.2,0.0,0.288675129413605,0.308224409818649,0.0,3.0,0.0,1.0,1.92166829109192,0.0,0.5,0.0,1.39384686946869,2.0,0.0,0.287291556596756,0.0,0.288675129413605,0.0,0.0,8.62317657470703,1.0,0.0,0.0,-95.992935180664,2.0,0.0,130.538787841797,97.2340927124023,0.0,0.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.353553384542465,141.383743286133,23.1109275817871,0.382645189762115,7.20128965377808,10.0033531188965,0.5,2.0,7.73891067504883,0.0,11.9816560745239,0.312513738870621,0.0,34.9835052490234,346.170227050781,0.5,0.360740959644318,-0.486900001764297,0.0,0.0,3.22278666496277,-20.1789722442627,65.34,0.0,0.32061642408371,-4.53745222091675,-0.017000000923872,0.0,0.0,2.0,0.127787634730339,0.1902,8.10000038146973,0.142135426402092,-0.0815860629081726,18.3783435821533,0.0,0.932625710964203,0.51672500371933,4.0,0.107379138469696,0.0,136.069997787476,0.16666667163372,0.0,0.0,2.28571438789368,-0.100789979100227,0.0,0.0500000007450581,1.22850155830383,0.0290541704744101,1.35230541229248,0.708066523075104,0.0447213612496853,0.408422619104385,0.0,101.05867767334,0.0288972090929747,6.0,2.0,0.200000002980232,-58.2920532226562,3.03005933761597,6.0,0.0,-13.1075754165649,0.254487782716751,2.11838674545288,2.08734512329102,0.0,0.0,1.38988673686981,0.237071603536606,0.0,5.03128910064697,0.0,0.898887276649475,33.8841018676758,1.0,2.0,65.3399963378906,0.0,0.170945376157761,0.543834984302521,90.0,0.0822438150644302,84.8503189086914,2.22881960868835,0.0,0.0,0.159938678145409,48.9428443908691,0.291933476924896,0.0,0.0480618439614773,3.46286296844482,0.0833333358168602,0.0,-0.168391302227974,1.36044299602509,0.117851130664349,234.059997558594,1.0,-0.0378645360469818,0.0,0.0,0.1746636480093,30.0464,0.474021583795547,4.0,12.9888906478882,16.0168724060059,12.4916486740112,0.2,2.0,11.0,0.25,-0.274756222963333,14.4640312194824,0.854462385177612,18.0,0.715124428272247,1.24000000953674,13.7130851745605,8.1,2.30940103530884,11.9989995956421,9.46347427368164,4.0,0.0,0.40824830532074,0.503776252269745,2.0,2.28571428571429,0.542976200580597,1.0,3.71515321731567,0.0,3.53277564048767,0.0,3.04611206054688,0.0,0.0,0.414872825145721,0.0,2.14388990402222,3.0,2.0,16.0971851348877,0.0,1.59341299533844,0.0,144.052856445312,2.0,0.745812296867371,199.675796508789,245.111541748047,1.0,0.0
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,2.42318892478943,419.826629638672,70.452880859375,0.22936287522316,10.1118154525757,25.1961898803711,0.428571432828903,0.0,24.8756771087646,0.0,10.6616563796997,1.15068924427032,0.0,109.785034179688,331.322967529297,0.0,1.68299055099487,0.370599985122681,12.0,6.0,5.49807024002075,-172.847946166992,74.6,0.0,2.10549235343933,-22.197696685791,0.206000000238419,2.0,0.0,0.0,0.366812855005264,1.8732,13.0050001144409,3.42347561854695e-07,-0.0878835543990135,33.1823425292969,0.0,3.76783084869385,0.794486939907074,4.83555555343628,0.021934911608696,14.3172817230225,232.149993896484,1.25397157669067,0.0,2.0,1.98347103595734,-0.104478187859058,0.0,0.0637375190854073,7.07157707214355,-0.156254231929779,11.0662279129028,0.543655455112457,0.116054050624371,0.855942964553833,0.0,223.829849243164,0.0513700172305107,4.0,2.0,0.500499069690704,-352.402587890625,5.34349584579468,4.0,0.0,-45.2566871643066,0.22842188179493,4.05764627456665,3.14692997932434,0.123337551951408,6.0,3.02830338478088,0.137344360351562,159.161376953125,11.051664352417,0.0,2.20604062080383,70.934196472168,0.75,0.0,74.5999984741211,0.0,0.138346612453461,1.50037264823914,224.0,0.286439388990402,130.789855957031,7.90473079681396,0.0,0.0,0.82978481054306,205.918380737305,0.456344544887543,0.0,0.478003054857254,12.3583364486694,0.17311979830265,0.0,-0.718478739261627,1.30670952796936,0.462436646223068,478.040008544922,0.675501644611359,-0.0922693833708763,0.0,0.0,0.252414166927338,63.0786,0.541985213756561,0.0,21.0978755950928,15.9979286193848,21.3283672332764,0.0,0.0,35.0,0.0,-0.360632389783859,32.6567344665527,8.20955753326416,26.0,3.78351046492753e-06,2.55999994277954,39.6492881774902,13.005,0.0,11.8999996185303,38.8624114990234,4.83555555555556,10.0,1.35069239139557,0.535361468791962,0.0,1.98347107438017,3.87766671180725,0.0,8.01701831817627,0.0,4.81319952011108,0.0,7.26169109344482,16.0331611633301,0.533291578292847,0.284747153520584,0.0,6.58201360702515,18.0,2.0,35.9274368286133,0.0,5.23861265182495,0.324498385190964,42.8246459960938,0.0,3.45582246780396,772.229187011719,266.654479980469,0.0,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,52.8179550170898,30.1223907470703,0.566980123519897,3.85553574562073,12.9007005691528,0.5,3.0,0.785393536090851,0.0,4.48262119293213,0.0,0.0,39.6291999816895,254.824783325195,0.0,0.0,0.543099999427795,0.0,0.0,2.7268283367157,-11.3329610824585,0.0,2.0,0.0,-5.36963033676147,1.08800005912781,0.0,0.0,0.0,0.0702685862779617,1.0994,3.0,2.35348296406812e-10,-0.0280794370919466,6.07737922668457,0.0,0.0,0.554946601390839,2.0,-0.00705485558137298,0.0,43.019998550415,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.592358827590942,0.0,0.169399827718735,1.0,127.100326538086,0.0413756333291531,0.0,0.0,0.0,-36.3475189208984,0.626466155052185,0.0,0.0,-17.2216892242432,0.752966582775116,0.154303357005119,0.615145206451416,0.0,0.0,0.0,0.294957607984543,56.9698371887207,1.89190638065338,0.0,0.0,10.1890001296997,1.0,0.0,0.0,1.0,0.329684108495712,0.0,6.0,0.256140738725662,57.5866889953613,1.27676117420197,0.0,0.0,0.0,16.468355178833,0.407641172409058,0.0,0.0,4.02236890792847,0.0,0.0,-0.116575188934803,2.02424478530884,0.0,19.0100002288818,0.817284107208252,-0.0552340820431709,0.0,2.0,0.116314359009266,11.305,0.801995575428009,0.0,4.50204420089722,19.0001316070557,2.58178520202637,0.0,0.0,0.0,0.0,-0.25181770324707,1.58178508281708,42.8963813781738,6.0,4.45256942427363e-10,1.57000005245209,0.0,3.0,0.0,11.9978256225586,0.0,2.0,0.0,0.0,0.655269145965576,0.0,0.0,9.8094720840454,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.325145691633224,0.0,0.0,2.0,0.0,2.67729997634888,0.0,0.0,0.182715907692909,57.5939674377441,0.0,0.0,89.1654739379883,184.694290161133,0.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0833333358168602,145.305267333984,27.0868301391602,0.361160188913345,8.04600524902344,10.8903799057007,0.5,2.0,7.37819766998291,0.0,12.7768630981445,0.35947185754776,0.0,36.7786750793457,282.465637207031,0.0,0.430451571941376,-0.689899981021881,0.0,0.0,4.43168687820435,-23.5434627532959,20.31,3.0,0.176353126764297,-5.44751310348511,0.282999992370605,0.0,0.0,1.0,0.183382913470268,0.6902,6.125,0.0504387579858303,-0.108138963580132,18.4631366729736,0.0,1.06903564929962,0.919003367424011,2.51999998092651,0.0549030713737011,0.0,102.071997642517,0.0,0.079056940972805,1.0,1.25,-0.0361551567912102,0.0,0.0779184103012085,1.40829122066498,-0.00230040540918708,0.735702276229858,0.674883306026459,0.0509087592363358,0.432019084692001,0.0,109.349716186523,0.0323790870606899,2.0,1.0,0.155836820602417,-69.9990081787109,2.76395916938782,2.0,0.0,-16.1964511871338,0.437356561422348,1.87326037883759,1.53829169273376,0.0263523142784834,0.0,1.33039021492004,0.47596201300621,53.8742980957031,5.6313362121582,0.0,0.862038493156433,29.0034008026123,1.0,1.0,20.3099994659424,1.51967132091522,0.322690218687057,0.266030073165894,51.0,0.257296174764633,76.3458709716797,3.80900716781616,0.0,0.333333343267441,0.0831836238503456,48.8719673156738,0.325116664171219,0.117851130664349,0.0131761571392417,3.66286969184875,0.201184466481209,0.0,-0.208119839429855,1.37969207763672,0.16666667163372,233.020004272461,0.839821875095367,-0.0481550022959709,0.0,2.0,0.284700840711594,28.9242,0.514905512332916,3.0,9.13445663452148,16.0059261322021,8.83064746856689,0.125,1.0,7.0,0.0,-0.358079642057419,11.3841133117676,18.9945125579834,17.0,0.284037590026855,1.89999997615814,7.99627590179443,6.125,0.0,11.9886980056763,3.33209204673767,2.52,0.0,0.402368932962418,0.503626346588135,0.0,1.25,1.88756012916565,2.0,3.07651543617249,0.0,3.30192732810974,0.0,2.56349611282349,2.37841415405273,0.117851130664349,0.273166358470917,0.0,1.82872819900513,5.0,2.0,14.6738138198853,0.0,0.664557635784149,0.160178110003471,117.640495300293,1.0,0.25,215.304290771484,226.990219116211,1.0,0.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.679283082485199,157.854293823242,34.9867515563965,0.168784245848656,11.6328220367432,17.3299903869629,0.400000005960464,0.0,11.1436586380005,1.0,12.8724489212036,1.08230459690094,1.0,65.9136047363281,381.15283203125,0.0,1.64560723304749,1.90939998626709,10.0,2.0,7.1883978843689,-47.4761581420898,79.93,0.0,1.70644152164459,-6.86357402801514,1.20200002193451,0.0,0.0,0.0,0.0788777470588684,2.585,6.69421482086182,0.0573158785700798,-0.0670983344316483,23.8875503540039,0.0,1.23289024829865,0.888860642910004,2.55999994277954,0.0322421565651894,1.88988161087036,162.218000411987,0.0,0.0883883461356163,0.0,1.24099719524384,-0.00359984207898378,0.0,0.248425260186195,2.06390786170959,-0.000906560278963298,2.40370297431946,0.563789069652557,0.27322855591774,0.406085163354874,0.0,169.564849853516,0.0445819497108459,2.0,0.0,0.723287105560303,-122.133926391602,4.46010112762451,3.0,0.0,-17.6567611694336,0.370110929012299,4.12341165542603,1.67641198635101,0.0510310381650925,4.0,2.80100440979004,3.64580845832825,7.56927490234375,7.10426092147827,0.0,2.28867197036743,52.7841987609863,0.666666686534882,0.0,79.9300003051758,0.0,0.180335879325867,1.49891066551208,87.0,0.280033528804779,85.191276550293,5.0206618309021,0.0,0.0,0.654291927814484,61.3614540100098,0.436210960149765,0.096225045621395,0.352175980806351,6.73655033111572,0.315641134977341,1.0,-0.314193397760391,1.16466879844666,0.398271471261978,234.029998779297,0.980527818202972,-0.0454225800931454,0.0,0.0,0.147934168577194,46.872,0.560336410999298,0.0,22.6154937744141,31.9733581542969,16.3417263031006,0.0,0.0,11.0,0.0,-0.266621947288513,29.0266227722168,2.80147123336792,17.0,0.407186955213547,1.89999997615814,18.011510848999,6.69421487603306,0.0,11.9985752105713,11.1755409240723,2.56,6.0,0.622008442878723,0.435548156499863,0.0,1.2409972299169,3.86572766304016,0.0,4.38119268417358,0.0,3.96540641784668,0.0,3.47673320770264,5.24148273468018,0.0833333358168602,0.235972762107849,0.0,3.03493571281433,7.0,1.0,21.6750888824463,0.0,2.23297476768494,0.0194722004234791,49.5924301147461,0.0,1.11094164848328,279.988220214844,219.157272338867,1.0,0.0
+InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,1.0,729.213134765625,98.7049102783203,0.404011219739914,8.77903747558594,23.8690013885498,0.5,20.0,47.0865631103516,0.0,33.1041069030762,1.27636277675629,3.0,328.348724365234,737.811218261719,0.0,1.742511510849,4.28550004959106,0.0,0.0,4.36599159240723,-681.707702636719,54.57,0.0,1.5740704536438,-57.9932670593262,4.01100015640259,0.0,0.0,6.0,0.877433478832245,4.6829,20.0,0.119901716709137,-0.591778993606567,45.759895324707,0.0,2.70314264297485,0.827492594718933,10.6875,0.283053666353226,0.75,415.786991119385,0.0,0.0,0.0,7.55555534362793,0.154575809836388,1.5,0.0,4.35466432571411,-1.01828718185425,5.61238050460815,0.453235626220703,0.0,0.940994143486023,0.0,423.709075927734,0.0308011323213577,4.0,1.0,0.5362189412117,-879.692016601562,9.06329250335693,4.0,0.0186432246118784,-74.8359069824219,0.133162572979927,5.78922080993652,4.69910144805908,0.0,0.0,4.35024881362915,18.3655109405518,37.1278495788574,12.6449241638184,0.0,2.80833506584167,83.1691970825195,1.0,12.0,54.5699996948242,0.0,0.21916376054287,1.24844062328339,237.0,0.131359025835991,272.181854248047,6.42967462539673,0.0,0.0,0.582466661930084,565.095703125,0.546764373779297,0.0,0.507346272468567,18.4970207214355,0.0,0.0,-1.13517570495605,1.36988532543182,0.0,776.109985351562,0.952089309692383,-0.0965700522065163,1.5,3.0,0.455063730478287,86.5455,0.524301707744598,6.0,75.0248107910156,34.9739608764648,41.4477081298828,0.631578947368421,0.0,27.0,0.0,-0.277468144893646,47.0863075256348,0.0682617425918579,35.0,1.51614809036255,1.24000000953674,68.7642059326172,20.0,0.0,11.9985370635986,98.7882614135742,10.6875,0.0,1.5391491651535,0.441572368144989,0.0,7.55555555555556,1.1590428352356,3.0,7.47059869766235,0.0,3.1143274307251,0.176776692271233,5.80852508544922,6.15591335296631,0.0,0.371619582176208,0.0,4.07282114028931,5.0,4.0,105.539916992188,6.0,2.79787707328796,0.0479106679558754,-72.4790802001953,12.0,1.20710682868958,1608.90515136719,351.22998046875,0.0,3.0
+InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,1.92675793170929,2092.07543945312,60.0955657958984,0.400945723056793,8.73419570922852,24.6960105895996,0.5,33.0,210.731552124023,0.0,63.2823486328125,0.39750462770462,1.0,174.004501342773,833.716247558594,0.0,0.44918504357338,-4.3621997833252,0.0,0.0,4.43016862869263,-470.613433837891,78.9,3.0,0.460019141435623,-33.8281936645508,9.63399982452393,0.0,0.0,5.0,0.829734861850739,7.06610000000001,33.0,0.0255800783634186,-0.474552631378174,85.6716537475586,0.0,1.59381365776062,0.957238674163818,25.1036739349365,0.0470855385065079,1.60789358615875,420.290988922119,0.409913837909698,0.0,3.0,23.5102043151855,0.157544001936913,2.3459746837616,0.0,1.94752335548401,-0.254329353570938,2.35234761238098,0.809454619884491,0.0,2.18925476074219,0.0,182.087219238281,0.0258431695401669,6.0,3.0,0.294627815485001,-492.473968505859,13.5362749099731,6.0,0.0,-35.3995552062988,0.11566773802042,8.970534324646,3.8638002872467,0.0,0.0,5.61190223693848,19.0287895202637,121.894508361816,45.9553070068359,0.155218034982681,3.49576735496521,106.715103149414,1.0,26.0,78.9000015258789,6.56653165817261,0.0968223810195923,2.15243649482727,940.0,0.417756944894791,739.187377929688,40.9159660339355,0.0,1.19216275215149,1.26703691482544,1999.20971679688,0.19054539501667,0.0,0.712800562381744,23.5997714996338,0.0,0.0,-0.515349984169006,1.31396579742432,0.0,5668.06005859375,0.872443318367004,-0.0370439067482948,0.908560276031494,8.0,0.263991564512253,131.926,0.471530139446259,20.0,37.6468124389648,15.9999551773071,34.988826751709,0.8125,0.0,35.0,0.0,-0.31383553147316,40.6443252563477,0.751051545143127,83.0,1.17554044723511,3.76999998092651,40.2019500732422,33.0,0.0,11.8900003433228,41.423755645752,25.1036734693878,0.0,1.07014954090118,0.441489934921265,0.0,23.5102040816327,0.0548088029026985,19.0,12.180609703064,0.0,0.0,0.0,8.27256107330322,14.6694717407227,0.0,0.0840773433446884,3.0,5.68509960174561,3.0,6.0,442.529357910156,0.0,4.08136224746704,0.127556651830673,591.436279296875,26.0,2.70396375656128,2584.54931640625,773.523498535156,0.0,3.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,1.06531405448914,342.53955078125,42.587963104248,0.396458148956299,9.25030708312988,24.297550201416,0.5,0.0,32.2311210632324,0.0,13.9848976135254,0.612238883972168,0.0,74.9294357299805,426.849151611328,0.0,0.662076830863953,0.478399991989136,12.0,4.0,5.58554124832153,-82.2558288574219,52.04,0.0,0.765955209732056,-8.61637020111084,0.924000024795532,0.0,0.0,0.0,0.0341497547924519,2.4418,11.484375,0.0958103984594345,-0.0120241148397326,34.4151000976562,0.0,1.62954914569855,0.712593555450439,5.36507940292358,-0.00719576934352517,1.53261888027191,184.156995773315,0.0,0.0,0.0,3.5,0.00160848628729582,0.0,0.0555555559694767,1.96420383453369,0.0099826417863369,2.76322031021118,0.662362396717072,0.0713587254285812,0.727126359939575,0.0,159.056579589844,0.0515776611864567,2.0,0.0,0.428152352571487,-174.608688354492,4.92719125747681,2.0,0.0,-18.290412902832,0.275504916906357,3.65994000434875,1.83836734294891,0.0,8.0,2.36768674850464,0.228866562247276,44.2375526428223,12.8361959457397,0.0,1.50667929649353,71.1719970703125,1.0,2.0,52.0400009155273,0.0,0.113046564161777,1.10662662982941,240.0,0.320729106664658,146.993240356445,9.76798725128174,0.0,0.0,0.493450403213501,161.365829467773,0.337637603282928,0.0,0.27498596906662,11.446252822876,0.16666667163372,0.0,-0.370650857686996,1.43612575531006,0.284517794847488,690.02001953125,0.906094670295715,-0.0388259999454021,0.0,0.0,0.0998508855700493,64.5148,0.536206662654877,1.0,15.7199764251709,14.0040874481201,16.3323707580566,0.125,0.0,18.0,0.0,-0.303443014621735,21.6647415161133,5.73680257797241,29.0,1.22984099388123,2.67000007629395,18.6647415161133,11.484375,0.0,11.8500003814697,12.3323707580566,5.36507936507936,10.0,0.98559856414795,0.503461003303528,0.0,3.5,3.37860989570618,1.0,6.48749780654907,2.0,11.8767204284668,0.0,4.93752384185791,14.3116302490234,0.0,0.143217459321022,0.0,3.60103964805603,7.0,2.0,67.1517562866211,0.0,3.21497464179993,0.0939053297042847,152.973541259766,2.0,1.65425360202789,517.148254394531,312.030120849609,0.0,0.0
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,233.426116943359,38.0093231201172,0.471704751253128,7.72725963592529,13.9925508499146,0.5,10.0,12.1577405929565,0.0,14.7364835739136,0.237944543361664,1.0,59.6031875610352,365.006927490234,0.0,0.299103409051895,0.157499998807907,0.0,0.0,3.35624957084656,-53.2049598693848,52.9,1.0,0.196648836135864,-9.79147624969482,0.090999998152256,1.0,0.0,3.0,0.149139165878296,0.5366,10.0,0.130328178405762,-0.0523344874382019,22.3655166625977,0.0,0.702015101909637,0.585128366947174,5.76000022888184,-0.013336262665689,0.0,132.077997207642,0.200000002980232,0.0,0.0,5.53086423873901,0.0171087086200714,0.0,0.0,1.05889523029327,-0.0517173931002617,1.03240871429443,0.64140647649765,0.0,0.572553336620331,0.0,146.196166992188,0.0343212746083736,4.0,1.0,0.28257417678833,-130.502426147461,3.07532382011414,4.0,0.0,-24.016773223877,0.438446432352066,2.09094405174255,1.87326395511627,0.0,0.0,0.930291533470154,0.0248062498867512,42.6862983703613,6.59277439117432,0.16666667163372,0.595223367214203,40.089900970459,1.0,5.0,52.9000015258789,2.2941734790802,0.235442072153091,0.232384234666824,81.0,0.189149662852287,106.61058807373,3.86028623580933,0.0,0.894427180290222,0.0762748569250107,95.1662521362305,0.358593553304672,0.0,0.0,5.7046685218811,0.0,0.0,-0.32009956240654,1.44311141967773,0.0,351.040008544922,0.89529800415039,-0.0589089319109917,0.0,3.0,0.174011617898941,39.2458,0.528873682022095,2.0,12.2689142227173,16.0168724060059,10.5779161453247,0.555555555555556,1.0,9.0,0.0,-0.391404420137405,11.8823909759521,13.1482391357422,22.0,0.859224319458008,1.67999994754791,10.8823909759521,10.0,1.0,11.9989995956421,10.8821125030518,5.76,1.0,0.61237245798111,0.442533016204834,1.0,5.53086419753086,2.98965644836426,1.0,3.69249796867371,0.0,1.65096366405487,0.0,2.0790114402771,1.31037068367004,0.0,0.284138917922974,1.0,1.56355690956116,3.0,2.0,24.9638538360596,0.0,0.891010880470276,0.10470200330019,115.300910949707,5.0,0.235702261328697,363.928558349609,261.4970703125,0.0,0.0
+InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,4.24999094009399,736.309204101562,51.2583045959473,0.444926708936691,12.7642297744751,22.4229316711426,0.5,1.0,46.3593101501465,0.0,35.9406242370605,6.81848001480103,4.0,60.1432075500488,431.683502197266,0.0,10.7337303161621,0.760399997234344,0.0,0.0,4.88134479522705,-97.9462966918945,57.53,1.0,14.9092149734497,-16.1362895965576,5.11899995803833,2.0,0.0,3.0,0.252665162086487,4.401,17.4156379699707,0.114624671638012,-0.0690822303295135,60.7033767700195,0.0,8.50955963134766,0.850848376750946,5.49728393554688,-0.0144480392336845,5.68821859359741,300.2279920578,0.407162636518478,0.0721687823534012,2.0,2.26420140266418,-0.082124724984169,0.0,0.401619553565979,13.2270736694336,0.0417371690273285,18.9637851715088,0.807942926883698,0.942852556705475,1.3157764673233,0.0,107.475250244141,0.0400695316493511,3.0,1.0,2.53617095947266,-175.028961181641,9.81630516052246,3.0,0.298970133066177,-28.8353729248047,0.239043235778809,9.88401985168457,2.48004007339478,1.37572276592255,0.0,9.14449596405029,0.578208148479462,127.917037963867,14.3700456619263,0.598408460617065,7.37056446075439,91.8352966308594,1.0,0.0,57.5299987792969,6.54774618148804,0.133360251784325,5.9267578125,408.0,0.284593492746353,253.009552001953,10.2428436279297,0.0,4.32477903366089,4.55968570709229,412.039031982422,0.192057088017464,0.0721687823534012,3.38091492652893,12.5478849411011,0.453541606664658,0.0,-0.312774837017059,1.40109586715698,1.1479287147522,2929.03002929688,0.771413683891296,-0.0515284948050976,0.0,0.0,0.160987168550491,93.4526,0.49391895532608,8.0,26.3234062194824,15.9969301223755,27.9962768554688,0.0,0.0,53.0,0.0,-0.389397293329239,46.9925537109375,3.3017246723175,56.0,1.64716172218323,3.44000005722046,55.988826751709,17.4156378600823,0.0,11.8900003433228,44.7670211791992,5.49728395061728,1.0,3.19566488265991,0.462250262498856,0.0,2.26420138115393,3.61694765090942,8.0,11.6210718154907,0.0,9.88078212738037,0.396689891815186,10.7686910629272,19.1567497253418,1.86344802379608,0.172584012150764,3.0,8.68899250030518,5.0,3.0,102.571647644043,0.0,7.21958541870117,0.228586345911026,344.650024414062,0.0,5.57715749740601,911.338195800781,452.125274658203,0.0,0.0
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,1.88826680183411,716.647583007812,65.8301391601562,0.441428363323212,11.4962892532349,26.6947174072266,0.454545468091965,5.0,62.2710075378418,1.0,25.9757251739502,1.56612730026245,2.0,155.160537719727,491.419342041016,0.0,2.05324554443359,2.52049994468689,12.0,3.0,4.30402994155884,-299.055419921875,106.47,2.0,2.3294997215271,-24.3220252990723,1.17999994754791,1.0,1.0,4.0,0.461895674467087,1.7543,17.3553714752197,0.087375819683075,-0.270260214805603,46.6262741088867,0.0,2.97171974182129,0.794741094112396,8.0222225189209,0.112469278275967,6.06963872909546,309.692995071411,0.5,0.0,2.0,5.28979587554932,-0.148052766919136,0.0,0.0535190440714359,4.24176168441772,0.0131403030827641,5.58577871322632,0.598281443119049,0.141539007425308,1.15312385559082,0.0,249.661499023438,0.0429532080888748,4.0,1.0,0.885725677013397,-481.195953369141,8.07812786102295,5.0,0.0,-39.1354217529297,0.171673163771629,6.46521902084351,4.06395721435547,0.104443646967411,3.0,4.48858690261841,6.3529200553894,130.064315795898,15.8449373245239,0.333333343267441,3.10524916648865,87.6377029418945,0.833333313465118,4.0,99.0199966430664,2.35995244979858,0.139542371034622,2.03520154953003,372.0,0.242105886340141,231.081390380859,10.3965167999268,0.0,3.82938742637634,1.23654365539551,445.384765625,0.401718527078629,0.0,0.73370498418808,16.5903301239014,0.136082768440247,2.0,-0.774269700050354,1.53234457969666,0.348461717367172,1180.06994628906,0.79071968793869,-0.0629709586501122,0.0,2.0,0.269032299518585,81.1542,0.605914235115051,2.0,37.469409942627,34.9688529968262,28.9526023864746,0.181818181818182,0.0,29.0,1.19055080413818,-0.330977261066437,43.2802772521973,2.81120753288269,39.0,1.38446450233459,2.23000001907349,43.0176963806152,17.3553719008264,0.0,11.8900003433228,42.5695838928223,8.02222222222222,4.0,1.69999074935913,0.48500195145607,1.0,5.28979591836735,1.18048477172852,1.0,9.27861309051514,0.0,2.64142823219299,0.0,6.80193853378296,10.0409135818481,0.232307806611061,0.256482988595963,2.0,5.34840679168701,9.0,5.0,136.610946655273,1.0,4.09283113479614,0.209280341863632,122.160652160645,4.0,2.72409915924072,1197.84350585938,371.822143554688,1.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.870790839195251,259.976043701172,32.5648574829102,0.488373965024948,8.66844177246094,18.4333477020264,0.444444447755814,2.0,25.6582012176514,0.0,13.118483543396,0.27578341960907,0.0,73.8821105957031,407.829071044922,0.0,0.304558366537094,1.07239997386932,12.0,2.0,6.54538106918335,-72.4671630859375,24.06,0.0,0.280080646276474,-6.14615106582642,2.37599992752075,0.0,0.0,0.0,0.0307658463716507,3.1256,10.5155553817749,0.145370215177536,2.0498780941125e-05,31.3215160369873,0.0,0.866025388240814,0.343169569969177,5.77777767181396,-0.0190107207745314,0.333333343267441,172.14599609375,0.0,0.0,0.0,3.59183669090271,-0.00110895384568721,0.0,0.0641500279307365,1.18728744983673,0.00349704502150416,1.33742988109589,0.609420001506805,0.0320750139653683,0.597748756408691,0.0,169.873107910156,0.0423827916383743,2.0,0.0,0.16666667163372,-166.61979675293,4.57136726379395,2.0,0.0,-14.1315097808838,0.226301282644272,2.98205089569092,2.00843954086304,0.0,10.0,1.89875328540802,1.15004181861877,27.0962371826172,10.0246257781982,0.0,1.18730998039246,67.1669998168945,0.800000011920929,3.0,24.0599994659424,0.0,0.15037402510643,0.758903026580811,212.0,0.240709409117699,115.277900695801,6.55890464782715,0.0,0.0,0.264043152332306,113.070159912109,0.390579998493195,0.0,0.143186122179031,8.01712989807129,0.20412415266037,2.0,-0.38309982419014,1.6448655128479,0.144337564706802,547.02001953125,0.93769907951355,-0.0324918106198311,0.0,0.0,0.098812185227871,60.1294,0.620722591876984,0.0,14.7199764251709,14.0040864944458,15.6923589706421,0.2,0.0,15.0,1.0,-0.222967281937599,18.9971122741699,3.0726215839386,26.0,1.45728206634521,2.55999994277954,16.3294811248779,10.5155555555556,0.0,11.8500003814697,10.9971113204956,5.77777777777778,12.0,0.40824830532074,0.535768985748291,0.0,3.59183673469388,1.80966019630432,0.0,5.58542203903198,0.0,12.7378730773926,0.0,4.43265295028687,7.16293048858643,0.0,0.200350567698479,0.0,3.42303419113159,14.0,2.0,54.8798408508301,0.0,2.70790815353394,0.0623008981347084,95.1790618896484,3.0,1.28445708751678,426.595855712891,265.052185058594,0.0,0.0
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,2.42337965965271,297.369384765625,35.2201652526855,0.294898450374603,10.4951543807983,18.166389465332,0.428571432828903,2.0,32.9111747741699,0.0,16.6248989105225,1.10366296768188,0.0,59.3192253112793,407.114807128906,0.0,1.78581929206848,0.691200017929077,15.0,1.0,5.90457057952881,-55.4069290161133,30.95,0.0,2.25187015533447,-7.67666864395142,2.05100011825562,0.0,0.0,2.0,0.0798927396535873,3.3966,11.1111106872559,0.0365857742726803,-0.0383247584104538,36.1751022338867,0.0,2.62204074859619,0.82245922088623,4.34911251068115,-0.00582101196050644,5.29611921310425,196.167995452881,0.0,0.0279508493840694,0.0,1.76454293727875,0.00149461149703711,0.0,0.136147990822792,4.89045429229736,-0.0138339251279831,7.40815782546997,0.707253992557526,0.220315843820572,0.660608291625977,0.0,131.778091430664,0.040356770157814,1.0,0.0,0.448718994855881,-123.086898803711,5.57460737228394,2.0,0.0,-17.0537757873535,0.323779463768005,4.03799438476562,4.21731758117676,0.103744678199291,7.0,3.11265015602112,0.477757453918457,43.0300025939941,11.3584270477295,0.0,2.41198134422302,74.5651016235352,0.75,1.0,,2.02218580245972,0.132862970232964,1.72691679000854,190.0,0.194090023636818,143.311126708984,6.72555208206177,0.0,1.29320466518402,0.989876449108124,133.859283447266,0.292746007442474,0.0641500279307365,0.592015862464905,8.17750644683838,0.378179311752319,0.0,-0.273438453674316,1.30310344696045,0.731359124183655,784.02001953125,0.904408514499664,-0.0378850884735584,0.0,2.0,0.148732721805573,69.5304,0.476659595966339,1.0,16.7199764251709,14.0040884017944,18.6647415161133,0.0555555555555556,0.0,27.0,0.0,-0.302486836910248,27.1632976531982,12.1585178375244,30.0,0.415556818246841,2.77999997138977,27.9971122741699,11.1111111111111,0.0,11.8500003814697,23.6647415161133,4.3491124260355,10.0,0.969088971614838,0.531545341014862,0.0,1.76454293628809,2.9744713306427,0.0,6.93020248413086,1.0,8.96037006378174,0.0,6.21336984634399,16.0852966308594,0.277777791023254,0.37129420042038,1.0,5.64660453796387,14.0,2.0,56.0563659667969,0.0,4.87830018997192,0.095591463148594,186.588607788086,1.0,3.37217712402344,420.456268310547,318.36669921875,1.0,0.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,108.612663269043,21.5120601654053,0.618470847606659,5.7985143661499,10.8523740768433,0.0,0.0,3.29731059074402,0.0,10.6616563796997,0.0,0.0,15.2932271957397,274.131561279297,0.0,0.0,-0.706900000572205,0.0,0.0,4.99268484115601,-6.6589527130127,9.23,0.0,0.0,-3.20174932479858,0.526000022888184,0.0,0.0,2.0,0.168022021651268,0.7968,3.20000004768372,0.146238893270493,-0.0895852074027061,13.1763439178467,0.0,0.0,0.294995725154877,1.44000005722046,0.00557419145479798,0.0,64.0429983139038,0.0,0.102062076330185,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.830483019351959,0.0,0.361607581377029,0.0,50.9162254333496,0.0361311547458172,1.0,0.0,0.0,-22.1698627471924,2.0773503780365,1.0,0.0,-10.6596851348877,0.874144494533539,1.31947922706604,1.16940593719482,0.0,0.0,0.82735025882721,0.499707609415054,26.2290344238281,3.30574440956116,0.0,0.510310351848602,16.86669921875,0.0,0.0,9.22999954223633,0.0,0.129341155290604,0.0,20.0,0.125008568167686,74.9232482910156,1.65290999412537,0.0,0.0,0.0,32.6229629516602,0.169517010450363,0.176776692271233,0.0,3.25962543487549,0.0,0.0,-0.0738108232617378,2.15596199035645,0.0,149.009994506836,0.912674844264984,-0.0354896299540997,0.0,0.0,0.0694901272654533,20.053,0.722472667694092,4.0,5.77446889877319,15.9974174499512,5.66418409347534,0.0,0.0,0.0,0.0,-0.402844548225403,5.66418409347534,22.9279670715332,13.0,0.483428418636322,1.78999996185303,0.0,3.2,0.0,11.9969358444214,0.0,1.44,0.0,0.0,0.81501841545105,0.0,0.64,3.45930123329163,2.0,1.76776695251465,0.0,4.24264049530029,0.0,1.25,0.0,0.0,0.353749662637711,0.0,0.883883476257324,0.0,1.0,7.53748512268066,0.0,0.0,0.0873251557350159,198.528121948242,0.0,0.0,130.782531738281,249.444351196289,1.0,1.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,97.3694305419922,38.794620513916,0.333286941051483,6.18975353240967,16.3896026611328,0.333333343267441,5.0,4.31059646606445,0.0,7.65244913101196,0.100000001490116,0.0,57.8105163574219,272.233337402344,0.0,0.0,-0.202099993824959,0.0,0.0,3.64514303207397,-26.6879596710205,32.59,0.0,0.0,-8.24523448944092,0.428000003099442,1.0,0.0,2.0,0.0244477801024914,0.8564,5.0,0.0654565915465355,0.00615544570609927,11.8495512008667,0.0,0.40824830532074,0.625977337360382,2.25,-0.012196091003716,0.0,66.0389986038208,0.0,0.0,1.0,4.0,-0.00618324382230639,0.0,0.0,0.0,0.0,0.0,0.573134243488312,0.0,0.26458477973938,0.0,157.090209960938,0.0445359461009502,2.0,0.0,0.223606795072556,-72.5199737548828,1.4236067533493,2.0,0.0,-22.4050159454346,0.577779710292816,1.04721355438232,1.47151434421539,0.0,0.0,0.200000002980232,0.0408444106578827,95.7750854492188,3.99808120727539,0.5,0.0,19.729700088501,0.5,0.0,32.5900001525879,0.0,0.53603196144104,0.0,19.0,0.174866214394569,77.6196823120117,2.26486611366272,0.0,2.0,0.0,35.8327674865723,0.426865786314011,0.0,0.0,6.03151178359985,0.0,0.0,-0.197060629725456,1.42081999778748,0.0,101.019996643066,0.739747583866119,-0.0608818046748638,0.0,3.0,0.0393531024456024,20.5695,0.493204116821289,0.0,6.13445711135864,16.0009727478027,4.719651222229,0.0,0.0,2.0,0.0,-0.331930011510849,4.66446256637573,28.3675765991211,12.0,0.2617007791996,1.57000005245209,2.66418385505676,5.0,0.0,11.9989995956421,0.0,2.25,1.0,0.40824830532074,0.594328939914703,1.0,4.0,25.0206451416016,0.0,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.368055135011673,2.0,0.0,3.0,0.0,9.18087005615234,0.0,0.0,0.260252416133881,53.8280143737793,0.0,0.0,169.889404296875,210.918212890625,0.0,0.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,98.8790435791016,36.0839958190918,0.306355834007263,,16.3691577911377,0.333333343267441,5.0,2.00616383552551,0.0,4.96882820129395,0.0304290316998959,0.0,37.5006713867188,280.402740478516,0.0,0.0,-1.90120005607605,0.0,0.0,,-21.3798027038574,73.46,0.0,0.0,-5.89274311065674,-0.968999981880188,0.0,0.0,0.0,0.137647420167923,-1.0143,5.0,0.150666356086731,-0.026994975283742,8.23117160797119,0.0,0.40824830532074,0.668206810951233,2.25,-0.0670321434736252,0.0,72.0229988098145,0.5,0.0,0.0,4.0,0.0252034142613411,0.0,0.0,0.0,0.0,0.0,0.580250203609467,0.0,0.330810993909836,0.0,125.462745666504,0.0547648668289185,2.0,2.0,0.0527046285569668,-71.5285491943359,1.08962440490723,0.0,0.0,-19.7148380279541,0.540284216403961,0.515308678150177,0.625489830970764,0.0,0.0,0.149071201682091,3.61456155776978,18.4961261749268,2.72460842132568,0.0,0.0,11.4048004150391,0.5,1.0,60.1599998474121,0.0,0.258305698633194,0.0,19.0,0.214822322130203,51.8398666381836,1.68861174583435,0.0,0.0,0.0,29.5548343658447,0.419749796390533,0.0,0.0,4.89272308349609,0.0,0.0,-0.239306852221489,1.31345057487488,0.0,44.0400009155273,0.938119113445282,-0.0659582242369652,0.0,0.0,,19.0511,0.592931926250458,1.0,7.26891422271729,,5.43930244445801,0.25,0.0,2.0,0.0,,5.79864120483398,9.99316501617432,9.0,0.410506784915924,1.12999999523163,3.10693192481995,5.0,0.0,,0.0,2.25,0.0,0.40824830532074,0.414162814617157,0.0,4.0,6.02753782272339,0.0,1.80209517478943,1.0,0.0,0.0,0.81649661064148,0.0,0.0,0.229570537805557,0.0,0.0,2.0,1.0,5.1643533706665,0.0,0.0,0.0618808828294277,47.9733963012695,1.0,0.0,170.407592773438,173.436141967773,0.0,0.0
+InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.319035589694977,454.922210693359,35.3211479187012,0.3816998898983,8.13677787780762,16.8842658996582,0.5,14.0,38.1640625,0.0,23.7089328765869,0.225358620285988,0.0,61.7493133544922,463.620819091797,0.0,0.238058820366859,-0.92739999294281,0.0,0.0,3.45978689193726,-69.0551986694336,65.26,0.0,0.22695592045784,-9.67048168182373,2.3529999256134,1.0,0.0,4.0,0.207670852541924,2.484,14.0,0.0690616369247437,-0.169192403554916,33.4130668640137,0.0,1.06903564929962,0.67383223772049,9.55102062225342,0.149410620331764,0.0,182.11799621582,0.25,0.0,1.0,7.03999996185303,-0.123417653143406,0.0,0.0,1.40829122066498,0.0534450300037861,1.32914566993713,0.775554478168488,0.0,0.867314398288727,0.0,117.725769042969,0.0321900434792042,5.0,1.0,0.115432038903236,-131.654525756836,5.10006380081177,5.0,0.0,-18.4368839263916,0.298944383859634,3.09361910820007,1.81689822673798,0.0141421351581812,0.0,1.81778657436371,0.860070765018463,60.8974075317383,15.4462060928345,0.100000001490116,0.904014766216278,49.8160018920898,1.0,8.0,65.2600021362305,3.15561699867249,0.211244091391563,0.505094707012177,189.0,0.359983175992966,213.370056152344,12.5625677108765,0.0,0.400000005960464,0.270228981971741,238.614990234375,0.224445521831512,0.0,0.107621699571609,8.85610485076904,0.0,0.0,-0.251000851392746,1.36633062362671,0.0,842.049987792969,0.883898377418518,-0.0351501293480396,0.0,4.0,0.236313298344612,57.2478,0.555528998374939,6.0,16.6289024353027,16.0168743133545,14.9102869033813,0.615384615384615,1.0,15.0,0.333333343267441,-0.334361284971237,16.6851272583008,6.66614627838135,33.0,1.06674015522003,1.89999997615814,18.0727481842041,14.0,1.41421353816986,11.9989995956421,17.3213233947754,9.55102040816327,0.0,0.402368932962418,0.429101705551147,2.0,7.04,0.518180668354034,4.0,4.78362226486206,0.0,4.72176742553711,0.0,3.52060294151306,2.0800838470459,0.117851130664349,0.11762747913599,2.0,2.30933880805969,6.0,3.0,77.9585113525391,0.0,1.34757030010223,0.116101607680321,289.066680908203,8.0,0.892228543758392,586.576721191406,406.792449951172,0.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.336287319660187,159.41667175293,46.7467918395996,0.228187695145607,7.84440183639526,17.7800235748291,0.5,2.0,10.2591419219971,0.0,7.15524196624756,0.42304253578186,0.0,67.5092468261719,281.036956787109,0.0,0.36538901925087,-1.25680005550385,6.0,3.0,3.57342195510864,-66.1888961791992,92.07,0.0,0.359964996576309,-10.2410802841187,1.11899995803833,1.0,0.0,0.0,0.135392814874649,1.4058,9.09090900421143,0.00109127466566861,-0.0101671973243356,19.1667575836182,0.0,2.12630128860474,0.588638544082642,3.59999990463257,-0.0268464889377356,1.65096366405487,148.076996803284,0.721124768257141,0.0,0.0,2.21453285217285,0.00350089464336634,0.0,0.0240562614053488,2.02068448066711,-0.0597781948745251,2.72215032577515,0.459902912378311,0.0354054644703865,0.450908094644547,0.0,190.949066162109,0.0502905771136284,4.0,2.0,0.259686440229416,-187.214462280273,2.83907103538513,2.0,0.0,-28.9667682647705,0.365949690341949,2.00022840499878,2.48090744018555,0.0339391753077507,3.0,1.22193264961243,1.57954621315002,72.5088729858398,6.60418796539307,0.0,0.655478417873383,9.67249965667725,1.0,1.0,80.3899993896484,0.0,0.222205117344856,0.391900688409805,99.0,0.217439025640488,57.4854049682617,4.11607360839844,0.0,0.0,0.137391626834869,56.3611030578613,0.540097057819366,0.0,0.0325636155903339,6.28605365753174,0.0680413842201233,0.0,-0.529533803462982,1.3136123418808,0.175366476178169,179.050003051758,0.794909536838531,-0.0819321423768997,0.0,0.0,0.256013810634613,41.3412,0.52263081073761,0.0,14.0433835983276,15.996922492981,12.7713947296143,0.0909090909090909,0.0,14.0,0.0,-0.383991569280624,17.767578125,10.3384571075439,17.0,0.00720698293298483,1.57000005245209,17.2107582092285,9.09090909090909,0.0,11.8500003814697,10.3528184890747,3.6,6.0,0.971404492855072,0.562793791294098,0.0,2.21453287197232,5.25972652435303,0.0,4.7717170715332,1.0,1.65096366405487,0.0,3.58154726028442,5.85380077362061,0.333333343267441,0.375656694173813,0.0,2.19468545913696,11.0,1.0,16.9369258880615,0.0,1.74405467510223,0.205090448260307,-28.3523082733154,1.0,0.978095650672913,346.631134033203,162.596755981445,0.0,0.0
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,2.71424865722656,357.642150878906,54.0405387878418,0.346931368112564,10.7168750762939,19.0142440795898,0.5,2.0,31.949146270752,0.0,13.0108633041382,1.39562058448792,0.0,134.978057861328,473.761840820312,0.0,2.01969695091248,0.0678000003099442,12.0,6.0,4.09287118911743,-163.920288085938,79.96,0.0,2.57593584060669,-19.0210609436035,3.65100002288818,0.0,0.0,1.0,0.309093177318573,3.2018,14.9173555374146,0.0284130647778511,-0.0666496306657791,36.7091369628906,0.0,4.21336126327515,0.733690202236176,5.65289258956909,0.0117470845580101,13.8563365936279,258.167993545532,1.31556057929993,0.0,2.0,2.390625,-0.0187786258757114,0.0,0.0642361119389534,7.70416402816772,-0.213257566094398,12.2583503723145,0.542298793792725,0.12639494240284,0.658579409122467,0.0,248.555068969727,0.0350137427449226,4.0,4.0,0.618575513362885,-301.850677490234,5.98503732681274,2.0,0.0,-35.026294708252,0.236823976039886,4.61456966400146,2.88152194023132,0.151394695043564,6.0,3.45024061203003,0.00459684012457728,69.2890777587891,12.7697277069092,0.0,2.50855207443237,19.0799007415771,1.0,1.0,68.2799987792969,1.22054314613342,0.161840945482254,1.74504494667053,267.0,0.309450775384903,159.926239013672,9.52537822723389,0.0,2.41710042953491,0.994504392147064,194.217895507812,0.457701236009598,0.0,0.587092876434326,10.3257026672363,0.175925925374031,0.0,-0.555842339992523,1.40796947479248,0.422030478715897,581.049987792969,0.872407793998718,-0.0644991025328636,0.0,0.0,0.228846684098244,73.308,0.553902566432953,0.0,23.4578647613525,15.9979314804077,23.9373016357422,0.0454545454545455,0.0,39.0,0.0,-0.298709064722061,36.0993919372559,9.55692577362061,29.0,0.362827092409134,2.55999994277954,43.649845123291,14.9173553719008,0.0,11.8500003814697,45.0296783447266,5.65289256198347,9.0,1.58440625667572,0.507135510444641,0.0,2.390625,0.427533090114594,0.0,8.94760608673096,0.0,5.15518665313721,0.0,7.82905960083008,15.9953508377075,0.627484321594238,0.225652575492859,1.0,7.05717468261719,19.0,2.0,54.6776008605957,0.0,5.87548542022705,0.127592235803604,45.9407768249512,1.0,3.91169095039368,659.492797851562,294.495849609375,0.0,0.0
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.08662402629852,452.219696044922,65.8334655761719,0.523560285568237,11.7693071365356,27.6352806091309,0.5,2.0,38.862232208252,0.0,18.2744846343994,1.5121237039566,0.0,127.625900268555,423.392242431641,0.0,1.69651734828949,-0.905399978160858,12.0,4.0,5.74297857284546,-176.023712158203,94.56,0.0,1.86147832870483,-21.276725769043,-0.99099999666214,0.0,0.0,0.0,0.185845866799355,2.7646,13.4320983886719,0.144764602184296,-0.058704674243927,35.8255157470703,0.0,3.72806739807129,0.494865238666534,5.32544374465942,-0.00752085261046886,1.53261888027191,236.210996627808,0.5,0.0,0.0,3.0625,0.00279146619141102,0.0,0.0555555559694767,4.81010866165161,-0.00862005166709423,5.96599149703979,0.588647067546844,0.0802477896213531,0.811871588230133,0.0,229.127227783203,0.0496137179434299,4.0,2.0,0.803003132343292,-316.015991210938,5.79518699645996,4.0,0.0361295826733112,-38.1981811523438,0.219285652041435,4.73720693588257,1.90240871906281,0.166171491146088,8.0,3.38425254821777,0.819749176502228,133.616638183594,13.08376121521,0.0,2.13867735862732,76.3081970214844,1.0,2.0,94.5599975585938,0.0,0.149826481938362,1.49246180057526,262.0,0.282374829053879,182.63298034668,9.28728675842285,0.0,0.0,0.86309826374054,251.890380859375,0.411352932453156,0.0,0.415875256061554,15.3930969238281,0.16666667163372,0.0,-0.567344605922699,1.49002909660339,0.25,628.049987792969,0.760117590427399,-0.0685773268342018,0.0,0.0,0.206726923584938,67.2048,0.583502650260925,0.0,25.3966674804688,31.9720726013184,26.784740447998,0.111111111111111,0.0,26.0,0.0,-0.30344232916832,35.446720123291,5.20554733276367,29.0,1.89406549930573,2.23000001907349,36.000617980957,13.4320987654321,0.0,11.8500003814697,26.3286762237549,5.32544378698225,12.0,1.77670896053314,0.382966190576553,0.0,3.0625,0.150622010231018,0.0,7.73495864868164,2.0,8.69190216064453,0.16666667163372,6.1361083984375,12.3619976043701,0.622008442878723,0.145402282476425,0.0,4.3415265083313,17.0,4.0,85.4107513427734,0.0,3.3709614276886,0.239882409572601,98.754409790039,2.0,2.40543627738953,768.235656738281,327.881652832031,0.0,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,132.836456298828,27.1382369995117,0.337282091379166,6.86031246185303,13.3298473358154,0.5,5.0,4.30807685852051,0.0,10.9320697784424,0.0,0.0,31.2033748626709,289.972564697266,0.0,0.0,0.573300004005432,0.0,0.0,4.57643604278564,-15.5995607376099,20.23,0.0,0.0,-4.886559009552,0.800999999046326,1.0,0.0,3.0,0.0706992447376251,0.7772,5.0,0.224292248487473,-0.0160443913191557,14.5099296569824,0.0,0.0,0.981486797332764,1.0,-0.0193052291870117,0.0,64.0429983139038,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.750838220119476,0.0,0.375367969274521,0.0,88.174186706543,0.0376673489809036,1.0,0.0,1.17082035541534,-44.0810852050781,1.72360682487488,1.0,0.223606795072556,-13.8083896636963,0.780284762382507,2.17082047462463,1.38360607624054,0.0,0.0,0.0,0.328672885894775,63.9107513427734,3.64448189735413,1.5,0.0,22.0650997161865,1.0,0.0,20.2299995422363,0.0,0.421008199453354,0.0,12.0,0.0470477379858494,94.030029296875,1.44344675540924,0.0,0.0,0.0,47.0086059570312,0.249161750078201,0.0,0.0,4.71721076965332,0.0,0.0,-0.12456389516592,1.28265225887299,0.0,176.009994506836,0.819401621818542,-0.0390196107327938,0.0,3.0,0.0826524198055267,21.9718,0.478702872991562,0.0,5.77446889877319,15.9979419708252,4.33209180831909,0.0,0.0,0.0,0.0,-0.415690958499908,6.99627590179443,23.3549251556396,15.0,0.817429065704346,1.78999996185303,0.0,5.0,0.0,11.9964618682861,0.0,1.0,0.0,2.0,0.466667264699936,0.0,0.0,14.3056344985962,0.0,3.0,0.0,0.0,0.5,0.0,0.0,0.0,0.379644095897675,3.0,0.0,0.0,1.0,9.58509635925293,0.0,0.0,0.180598378181458,177.534942626953,0.0,0.0,176.917541503906,265.709136962891,0.0,0.0
+InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.952015101909637,244.044006347656,57.2523574829102,0.375893115997314,10.7115049362183,22.9884052276611,0.5,2.0,18.2465209960938,1.0,12.0112419128418,0.843146443367004,1.0,102.282348632812,341.557983398438,0.0,1.00929236412048,0.143500000238419,10.0,2.0,3.43675518035889,-138.596542358398,139.73,1.0,0.88441014289856,-14.4697580337524,1.38399994373322,0.0,0.0,1.0,0.307073175907135,1.6421,10.5155553817749,0.0550753362476826,-0.137584418058395,24.2667579650879,0.0,2.28916168212891,0.614595472812653,4.24489784240723,-0.0876747146248817,2.52506470680237,208.157998085022,0.5,0.122409038245678,1.0,2.34319519996643,0.171102777123451,0.666666686534882,0.123244717717171,2.90863704681396,-0.111493550240993,3.23302745819092,0.426474064588547,0.120738692581654,0.577888906002045,0.0,242.201522827148,0.0544358529150486,4.0,2.0,0.487883627414703,-328.192474365234,4.55451631546021,4.0,0.0,-34.2639541625977,0.213544145226479,3.64481949806213,1.77339732646942,0.0504507720470428,2.0,2.52707648277283,0.0205922499299049,80.7446823120117,9.78932094573975,0.0,1.73256599903107,27.4755992889404,1.0,2.0,,0.0,0.173348411917686,0.890213429927826,181.0,0.322826266288757,76.0571823120117,7.47677373886108,0.0,0.0,0.497245490550995,103.060432434082,0.573525965213776,0.235702261328697,0.238484591245651,9.70806407928467,0.321975260972977,2.0,-0.77714991569519,1.32499885559082,0.435857951641083,259.079986572266,0.808799028396606,-0.0811360105872154,0.0,0.0,0.277925908565521,48.8434,0.558972299098969,0.0,23.89111328125,31.9720726013184,21.1354160308838,0.133333333333333,0.0,16.0,1.0,-0.332243740558624,33.0233001708984,1.52645528316498,20.0,0.539150178432465,1.24000000953674,24.183687210083,10.5155555555556,0.365148365497589,11.9989995956421,20.3844223022461,4.24489795918367,3.0,1.12200844287872,0.39013347029686,0.0,2.34319526627219,1.43376398086548,0.0,6.25553274154663,0.0,1.0,0.0,4.85859775543213,3.69772696495056,0.25,0.181156307458878,0.0,3.76564860343933,8.0,3.0,35.1845932006836,0.0,2.46063017845154,0.191200986504555,-62.1004028320312,2.0,1.74958980083466,572.236450195312,180.101119995117,2.0,0.0
+InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,3.35522675514221,703.172424316406,72.9307861328125,0.350686579942703,11.3762178421021,22.3966026306152,0.5,4.0,69.9218063354492,0.0,25.909725189209,1.99710655212402,2.0,178.772598266602,498.955261230469,0.0,2.86123204231262,0.693899989128113,16.0,5.0,4.19433736801147,-338.492767333984,71.36,2.0,3.70902037620544,-32.7199020385742,1.4539999961853,1.0,1.0,1.0,0.554041504859924,2.5926,19.7530860900879,0.0625170171260834,-0.299468994140625,51.9302749633789,0.0,4.39021587371826,0.817961990833282,8.34714031219482,0.0724994912743568,11.2252759933472,341.664991378784,0.650697648525238,0.0372678004205227,2.0,4.13527965545654,-0.00458543980494142,0.428571432828903,0.177121207118034,7.28361701965332,-0.069588765501976,11.1981191635132,0.573570311069489,0.298699021339417,1.08601319789886,0.0,276.104949951172,0.0345903858542442,3.0,2.0,0.929905354976654,-522.784423828125,8.28714847564697,5.0,0.0,-50.5341835021973,0.184134274721146,6.48818922042847,5.85855674743652,0.192534267902374,7.0,4.83977222442627,0.481497198343277,148.525299072266,16.1848487854004,0.142857149243355,3.45567035675049,101.468200683594,1.0,5.0,68.5299987792969,3.0236599445343,0.137058079242706,2.49237656593323,476.0,0.181628838181496,240.45849609375,9.31446266174316,0.0,4.29891729354858,1.44768738746643,455.290496826172,0.426429718732834,0.0641500279307365,0.871181309223175,14.5013647079468,0.38864454627037,0.0,-0.807413280010223,1.13014805316925,0.748911738395691,1425.06005859375,0.770610392093658,-0.0780474096536636,0.0,2.0,0.259658724069595,93.805,0.440546125173569,1.0,36.1706161499023,34.9688529968262,31.1107521057129,0.185185185185185,1.0,42.0,0.0,-0.348774999380112,46.7227973937988,3.57636380195618,43.0,1.01182842254639,2.89000010490417,49.3911361694336,19.7530864197531,0.0,11.8500003814697,47.6015815734863,8.34714003944773,10.0,1.97197377681732,0.338915318250656,0.0,4.13527945888216,0.465511530637741,2.0,11.0239744186401,0.0,7.02961397171021,0.0,9.1226167678833,21.5080966949463,0.459564566612244,0.361977875232697,2.0,7.65443181991577,16.0,4.0,141.321426391602,1.0,6.51950645446777,0.22938959300518,95.2706604003906,5.0,4.59121513366699,1225.95690917969,371.375610351562,1.0,1.0
+InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,1.29687428474426,423.210815429688,46.4106101989746,0.360948979854584,9.64327716827393,21.4914817810059,0.5,0.0,45.4006652832031,0.0,18.3577251434326,1.20857262611389,0.0,97.8394012451172,482.206451416016,0.0,1.27220189571381,1.37119996547699,12.0,6.0,5.90482807159424,-111.97730255127,52.04,0.0,1.43869602680206,-13.6616334915161,1.28600001335144,0.0,0.0,2.0,0.0351389832794666,3.0586,13.4320983886719,0.0801427885890007,-0.0147955995053053,40.6022758483887,0.0,2.9750542640686,0.719557583332062,5.76000022888184,0.000489473110064864,4.50854015350342,208.178995132446,0.0,0.0,0.0,3.48444437980652,-0.00644512753933668,0.0,0.0481125228106976,3.38035488128662,0.0137159964069724,4.61595249176025,0.674482583999634,0.109910994768143,0.77194607257843,0.0,178.461273193359,0.0392009504139423,2.0,0.0,0.6910440325737,-204.249130249023,5.76052474975586,2.0,0.0,-24.9191284179688,0.264067322015762,4.5586576461792,2.63718581199646,0.096225045621395,6.0,3.07667112350464,1.88018941879272,66.0323486328125,14.8662185668945,0.125,1.9312196969986,79.7360000610352,1.0,2.0,52.0400009155273,3.31046652793884,0.108438834547997,1.28267228603363,274.0,0.306847006082535,202.72639465332,11.0376119613647,0.0,3.48040437698364,0.714368581771851,232.020584106445,0.325517416000366,0.0,0.364484459161758,11.7824649810791,0.136082768440247,0.0,-0.372555047273636,1.51390206813812,0.368390560150146,1024.02001953125,0.879555523395538,-0.0454530566930771,0.0,0.0,0.107152797281742,73.9888,0.600701093673706,1.0,17.7199764251709,14.0040893554688,18.3323707580566,0.111111111111111,0.0,24.0,0.0,-0.303225368261337,25.6647415161133,8.04185676574707,35.0,1.19142019748688,2.89000010490417,24.9971122741699,13.4320987654321,0.0,11.8500003814697,16.3323707580566,5.76,8.0,1.35105729103088,0.552252054214478,0.0,3.48444444444444,1.72000348567963,1.0,7.5029935836792,2.0,7.25204372406006,0.0,6.08022594451904,15.8385400772095,0.333333343267441,0.177394539117813,2.0,4.21766519546509,7.0,2.0,94.9470291137695,0.0,3.41826200485229,0.120444498956203,191.316253662109,2.0,2.09337735176086,627.4599609375,369.777526855469,0.0,0.0
+InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,2.32700228691101,1412.99853515625,61.6210289001465,0.43720668554306,9.86855220794678,29.944953918457,0.473684221506119,5.0,94.4010848999023,1.0,41.3854179382324,1.85451698303223,2.0,144.588577270508,658.356262207031,0.0,1.98510313034058,-1.17610001564026,17.0,4.0,5.59582328796387,-361.485260009766,140.24,1.0,2.1931836605072,-23.9580478668213,0.456000000238419,1.0,0.0,8.0,0.532957494258881,2.3136,23.6586894989014,0.110894240438938,-0.293794274330139,67.6345825195312,0.0,4.43899011611938,0.767956435680389,11.0394811630249,0.0812971889972687,3.83851146697998,386.330993652344,0.0,0.0340206921100616,1.0,7.57119989395142,-0.0776382759213448,0.100000001490116,0.0920459628105164,5.49454689025879,0.0369256027042866,6.98404932022095,0.747248411178589,0.169249266386032,1.8681925535202,0.0,191.167434692383,0.0395916476845741,5.0,0.0,1.51366364955902,-477.936859130859,11.0680208206177,6.0,0.144337564706802,-31.6760749816895,0.150902643799782,9.11783981323242,5.89482498168945,0.16423474252224,5.0,5.73979234695435,1.38321125507355,97.9889755249023,18.3246765136719,0.334407120943069,3.77323794364929,120.499198913574,0.899999976158142,8.0,,3.69611144065857,0.084744468331337,2.68252015113831,907.0,0.175563469529152,427.469512939453,10.3977508544922,0.0,2.71982383728027,1.66494679450989,1068.71472167969,0.252751559019089,0.117851130664349,1.03576147556305,22.6487236022949,0.293633610010147,2.0,-0.631903052330017,1.42804658412933,0.5838942527771,3032.080078125,0.870444118976593,-0.0418804474174976,0.0,2.0,0.150195389986038,115.3806,0.498598873615265,5.0,38.4766311645508,31.9720726013184,36.8315124511719,0.258064516129032,0.0,39.0,1.65096366405487,-0.400770843029022,51.1291275024414,3.42083883285522,60.0,2.03210115432739,2.89000010490417,49.3816108703613,23.6586888657648,0.0,11.9961462020874,41.2761383056641,11.0394808004327,7.0,2.81377935409546,0.492241084575653,1.0,7.5712,1.69099855422974,1.0,13.1580781936646,1.0,8.37185859680176,0.288675129413605,9.7177906036377,15.060097694397,0.550863802433014,0.321687817573547,3.0,7.34221315383911,6.0,6.0,237.279174804688,0.0,5.82828140258789,0.129555881023407,374.010345458984,8.0,3.81750249862671,1890.93530273438,565.177795410156,3.0,0.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,2.06396985054016,372.671203613281,42.1506462097168,0.325287699699402,10.7663288116455,20.4716835021973,0.428571432828903,0.0,22.2556495666504,0.0,17.7181053161621,1.37471485137939,3.0,71.6526031494141,417.839630126953,0.0,2.31747794151306,-0.456800013780594,15.0,2.0,5.6653847694397,-82.090347290039,55.43,1.0,2.80166482925415,-10.3161725997925,0.953999996185303,0.0,0.0,1.0,0.134582966566086,2.4371,10.1730108261108,0.135386794805527,-0.0549320131540298,34.4218940734863,0.0,2.48997497558594,0.583987653255463,3.78559994697571,0.000202594863367267,7.79327058792114,186.152996063232,0.0,0.0416666679084301,1.0,1.6457142829895,-0.0541762560606003,0.0,0.163430035114288,4.83013200759888,0.0489830821752548,6.76416397094727,0.683574199676514,0.286269396543503,0.783151507377625,0.0,150.574676513672,0.0430203080177307,1.0,0.0,0.624633312225342,-172.50910949707,5.44919443130493,1.0,0.0,-21.6789646148682,0.255763560533524,4.47955465316772,3.09447908401489,0.133967250585556,4.0,3.45891118049622,0.208666235208511,58.0212898254395,8.63502311706543,0.0,2.86462330818176,61.1085014343262,0.75,0.0,,1.05421149730682,0.164105772972107,1.92973959445953,182.0,0.129687115550041,154.791030883789,4.37147617340088,0.0,2.44948983192444,1.16914987564087,177.33967590332,0.316425800323486,0.078567422926426,0.652275443077087,9.74167442321777,0.350916475057602,2.0,-0.362520009279251,1.3016402721405,0.691662490367889,814.030029296875,0.878070890903473,-0.0455573536455631,0.0,0.0,0.0990799516439438,60.7471,0.460353046655655,1.0,16.079963684082,14.0050926208496,17.8309268951416,0.0,0.0,24.0,0.25,-0.293199598789215,26.6894702911377,9.0620288848877,30.0,1.16906809806824,2.45000004768372,25.3294811248779,10.1730103806228,0.0,11.8999996185303,21.7170867919922,3.7856,5.0,1.10490465164185,0.515999555587769,0.0,1.64571428571429,3.69207167625427,3.0,6.83538341522217,0.0,4.28426074981689,0.0,5.74842691421509,10.8581981658936,0.247525274753571,0.358363717794418,1.0,5.47612047195435,7.0,3.0,46.7051734924316,0.0,4.23943901062012,0.121929086744785,174.71159362793,0.0,3.06746768951416,545.180358886719,325.286254882812,2.0,0.0
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,2.01539397239685,550.959228515625,40.2588348388672,0.447552919387817,10.0454006195068,23.3029384613037,0.5,3.0,69.6057891845703,0.0,26.9173469543457,1.4901270866394,0.0,97.79248046875,554.463439941406,0.100000001490116,1.38528668880463,1.85199999809265,12.0,4.0,6.01162242889404,-124.412841796875,30.33,0.0,1.30079197883606,-10.1210479736328,2.47399997711182,0.0,0.0,0.0,0.196440890431404,3.2348,16.3718814849854,0.0618788823485374,-0.121314816176891,47.2226524353027,0.0,3.62239933013916,0.862822711467743,7.31985712051392,0.0172865353524685,3.34162521362305,246.20799446106,0.0,0.0,1.0,4.25,0.0107605876401067,0.0,0.0555555559694767,4.27267599105835,-0.00618466874584556,4.8503532409668,0.725529313087463,0.0526229776442051,0.923027634620667,0.0,163.832748413086,0.0390396527945995,3.0,0.0,0.8254514336586,-208.430099487305,6.62880229949951,3.0,0.0,-16.9558944702148,0.235096111893654,5.25760221481323,2.56922292709351,0.19073785841465,8.0,3.34475517272949,3.42990398406982,42.4409523010254,20.99827003479,0.908560276031494,2.01914501190186,93.3126983642578,1.0,4.0,30.3299999237061,5.90230369567871,0.147186368703842,1.24741947650909,377.0,0.361825317144394,258.502349853516,17.1296977996826,0.0,3.77033662796021,0.748991012573242,328.869964599609,0.274470686912537,0.0,0.458151817321777,13.9096260070801,0.16666667163372,0.0,-0.349185079336166,1.41841232776642,0.19245009124279,1384.03002929688,0.928898215293884,-0.028406385332346,0.0,0.0,0.0691192895174026,87.4687,0.597665905952454,0.0,21.079963684082,14.0095205307007,22.1632976531982,0.19047619047619,2.0,30.0,0.0,-0.319642126560211,29.9971122741699,6.54332399368286,41.0,1.29934942722321,3.0,31.3294811248779,16.3718820861678,0.0,11.9933195114136,24.9971122741699,7.31985731272295,11.0,1.52578341960907,0.37319353222847,0.0,4.25,3.29188060760498,0.0,8.69686985015869,0.0,8.69190216064453,0.0,7.00575113296509,15.6241292953491,0.52578341960907,0.122354030609131,4.0,5.05976009368896,16.0,3.0,147.788436889648,0.0,3.68780708312988,0.0711017623543739,269.238861083984,4.0,2.66021800041199,759.389343261719,433.071624755859,0.0,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,130.506652832031,28.1758556365967,0.448893219232559,6.81451082229614,8.3086462020874,0.400000005960464,8.0,7.27512216567993,0.0,11.3216562271118,0.192995429039001,0.0,32.6092224121094,276.149108886719,0.0,0.221862941980362,-0.467200011014938,0.0,0.0,3.08642506599426,-19.2835445404053,49.74,0.0,0.0813052505254745,-6.39667701721191,-0.628000020980835,0.0,0.0,2.0,0.198614105582237,0.1886,8.0,0.166735380887985,-0.0550663843750954,16.1783447265625,0.0,0.6910440325737,0.736330568790436,3.9375,-0.0354104600846767,0.0,108.055997848511,0.200000002980232,0.0,1.0,5.0,0.0175745915621519,0.0,0.0,0.902368903160095,-0.0552095547318459,0.666666686534882,0.685438752174377,0.0,0.405335903167725,0.0,101.279800415039,0.0258055254817009,4.0,2.0,0.285758912563324,-59.8920631408691,2.203693151474,4.0,0.0,-19.867208480835,0.503872752189636,1.59942781925201,0.955361783504486,0.0,0.0,0.590872824192047,0.218275845050812,45.8224945068359,5.32903718948364,0.25,0.35110929608345,29.6861991882324,0.666666686534882,3.0,49.7400016784668,1.0,0.246145218610764,0.0406526252627373,54.0,0.240492403507233,71.0564956665039,3.48513650894165,0.0,1.15470051765442,0.0,42.0194358825684,0.314561277627945,0.0,0.0,2.67514824867249,0.0,0.0,-0.186016589403152,1.40030026435852,0.0,169.039993286133,0.857681572437286,-0.0617048442363739,0.0,3.0,0.173635452985764,29.106,0.598158299922943,1.0,10.2689142227173,16.0168704986572,8.5779161453247,0.428571428571429,1.0,6.0,0.0,-0.297991544008255,9.71620559692383,23.0887050628662,16.0,0.888539016246796,1.46000003814697,7.55002069473267,8.0,1.0,11.9989995956421,6.38383531570435,3.9375,1.0,0.696923434734344,0.353248715400696,1.0,5.0,0.828280091285706,0.0,3.14296913146973,0.0,0.0,0.0,1.57069683074951,1.0,0.0,0.17927473783493,2.0,0.971404492855072,3.0,2.0,15.5626087188721,,0.333333343267441,0.142318427562714,119.412010192871,3.0,0.0,190.398712158203,220.691818237305,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.111111111938953,177.367050170898,19.0322532653809,0.279978841543198,8.74811363220215,11.5009145736694,0.400000005960464,0.0,16.8347759246826,0.0,13.5516910552979,0.849679350852966,0.0,25.823616027832,333.365173339844,0.0,1.12373566627502,1.54589998722076,6.0,4.0,6.11449337005615,-16.5987529754639,26.02,0.0,1.08678770065308,-2.63423776626587,1.28900003433228,0.0,0.0,3.0,0.0178787317126989,2.194,8.10000038146973,0.0264298282563686,-0.00826219841837883,25.6083087921143,0.0,2.00613451004028,0.470836490392685,2.93877553939819,0.00457697361707687,3.53277564048767,122.105997085571,0.0,0.0,0.0,1.75,-0.00885003712028265,0.0,0.020833333954215,2.69851565361023,0.00672930618748069,3.27736973762512,0.78891783952713,0.0745281279087067,0.507095992565155,0.0,73.8302383422852,0.0328813493251801,1.0,0.0,0.527510583400726,-47.456169128418,3.44337558746338,1.0,0.0,-7.53133916854858,0.469850182533264,2.8123927116394,3.55389213562012,0.0833333358168602,2.0,1.73803389072418,2.38980674743652,16.4050045013428,8.03574275970459,0.75,1.19118571281433,47.3516006469727,0.666666686534882,0.0,26.0200004577637,2.38110160827637,0.193095520138741,0.484116762876511,76.0,0.148482203483582,96.5155563354492,4.2694673538208,0.0,5.4989185333252,0.262891709804535,62.0377006530762,0.21108216047287,0.0,0.0240562614053488,4.02267694473267,0.0555555559694767,0.0,-0.13567815721035,1.26851058006287,0.222222223877907,439.010009765625,0.953097760677338,-0.0215322505682707,0.0,0.0,0.106902748346329,45.0654,0.49818617105484,0.0,10.3599882125854,14.0030784606934,10.1661853790283,0.0,0.0,13.0,0.0,-0.302037864923477,14.3323707580566,7.70789432525635,23.0,0.212383285164833,2.33999991416931,13.664740562439,8.1,0.0,11.8500003814697,7.16618537902832,2.93877551020408,3.0,0.952529728412628,0.490345537662506,0.0,1.75,2.86201763153076,0.0,4.39026069641113,1.0,0.5,0.0,3.34344482421875,5.11154460906982,0.272165536880493,0.442260563373566,3.0,2.35571956634521,7.0,1.0,28.0930595397949,0.0,1.30466866493225,0.0469022393226624,202.109680175781,0.0,0.69780433177948,224.823211669922,275.939910888672,0.0,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,207.999649047852,54.9796142578125,0.335337728261948,6.59975957870483,28.8697776794434,0.333333343267441,0.0,3.59322094917297,0.0,7.21924209594727,0.0754441767930984,0.0,32.6020278930664,232.601226806641,0.0,0.0662912577390671,-0.884400010108948,5.0,0.0,4.82612133026123,-31.3659954071045,68.32,0.0,0.0,-8.31711673736572,0.347000002861023,0.0,0.0,0.0,0.143685355782509,-0.7827,4.16666650772095,0.0637283846735954,-0.117957346141338,11.9207582473755,0.0,0.40824830532074,0.610322535037994,1.63265311717987,0.0580769814550877,0.0,80.0499992370605,0.0,0.0441941730678082,1.0,0.979591846466064,-0.0119623141363263,0.0,0.0220970865339041,0.433012694120407,0.0,0.0,0.678702533245087,0.0,0.652971088886261,0.0,102.347198486328,0.09063059091568,2.0,0.0,0.0625,-98.466941833496,1.70710682868958,2.0,0.0,-26.1098384857178,0.288775503635406,1.03033006191254,1.19247436523438,0.0,0.0,0.566941738128662,0.782163381576538,85.9421920776367,3.74318742752075,0.0,0.309359222650528,18.7336006164551,0.5,0.0,59.939998626709,0.0,0.196890890598297,0.0441941730678082,29.0,0.213274791836739,68.8678894042969,2.3121657371521,0.0,0.0,0.0,66.2569198608398,0.321297466754913,0.144337564706802,0.0,9.1962776184082,0.144337564706802,3.0,-0.309116214513779,1.28642296791077,0.0,114.040000915527,0.730202555656433,-0.0819663405418396,0.0,0.0,0.159928798675537,18.7931,0.465755730867386,1.0,7.43995237350464,14.1031160354614,7.19091415405273,0.0,0.0,2.0,1.88988161087036,-0.319627285003662,8.77232265472412,16.4829616546631,12.0,0.238547280430794,1.24000000953674,2.52617335319519,4.16666666666667,0.0,11.9989995956421,0.0,1.63265306122449,0.0,0.288675129413605,0.485329538583755,0.0,0.979591836734694,8.46734428405762,0.0,2.38962864875793,0.0,0.0,0.0,1.64384686946869,0.5,0.0,0.318571895360947,0.0,1.12993609905243,5.0,4.0,7.99413061141968,0.0,0.288675129413605,0.269797414541245,113.849029541016,0.0,0.0,306.466583251953,216.196228027344,1.0,0.0
+InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,2.45021033287048,167.26513671875,31.2961025238037,0.0800120308995247,9.97271347045898,14.0910329818726,0.5,3.0,21.4923133850098,0.0,11.0948629379272,1.04035484790802,0.0,95.0093078613281,450.847442626953,0.0,1.51259577274323,0.409599989652634,12.0,5.0,3.68860149383545,-66.1845703125,45.82,0.0,1.74993205070496,-7.75686168670654,5.86100006103516,0.0,0.0,0.0,0.0602665618062019,3.6892,11.1111106872559,0.00576302548870444,-0.0017831166042015,31.5851364135742,0.0,2.78042793273926,0.93446034193039,4.34911251068115,-0.0184863768517971,5.14592981338501,202.147994995117,0.5,0.0441941730678082,0.0,1.96604943275452,-0.00601186463609338,0.0,0.153896108269691,4.23468589782715,0.00415763026103377,5.81259679794312,0.532580375671387,0.218667790293694,0.371001601219177,0.0,210.734939575195,0.0312545485794544,2.0,2.0,0.460265100002289,-146.800369262695,5.11124610900879,0.0,0.0,-17.2050685882568,0.181901723146439,3.93248343467712,2.46571087837219,0.092181496322155,7.0,2.98808217048645,0.16777215898037,0.0,10.9659442901611,0.0,2.24509572982788,7.48680019378662,1.0,1.0,34.1399993896484,0.0,0.181909739971161,1.57348430156708,220.0,0.32703897356987,108.254112243652,8.43703651428223,0.0,0.0,0.91714358329773,75.4110565185547,0.467419594526291,0.078567422926426,0.584113776683807,6.35290622711182,0.37359693646431,0.0,-0.325609862804413,1.13022935390472,0.619346439838409,489.029998779297,1.0,-0.0381616204977036,0.0,0.0,0.250080108642578,63.506,0.504864096641541,1.0,17.9089260101318,15.995922088623,19.2731170654297,0.0555555555555556,0.0,25.0,0.0,-0.132697179913521,27.7710227966309,8.14869785308838,25.0,0.0631970167160034,2.55999994277954,26.660737991333,11.1111111111111,0.0,11.8500003814697,20.660737991333,4.3491124260355,8.0,1.10549890995026,0.545353293418884,0.0,1.96604938271605,1.13272154331207,1.0,7.18517684936523,0.0,9.72837352752686,0.0,6.14791107177734,17.1613941192627,0.358304977416992,0.224851667881012,0.0,5.24543619155884,15.0,0.0,33.7729644775391,0.0,4.38310384750366,0.0,29.3775806427002,1.0,3.07494831085205,314.065490722656,240.112518310547,0.0,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,27.4842662811279,65.6051025390625,0.427129507064819,10.4394407272339,27.4842662811279,0.5,4.0,1.98519086837769,0.0,1.67999994754791,0.0,0.0,195.393264770508,406.88232421875,0.0,0.0,3.58459997177124,0.0,0.0,6.91758489608765,-73.2256393432617,0.0,0.0,0.0,-18.3064098358154,2.86400008201599,0.0,0.0,0.0,0.175556600093842,2.5529,5.0,0.333317667245865,-0.140445277094841,10.4799995422363,0.0,0.0,0.632967114448547,1.0,0.0526669770479202,0.0,153.822996139526,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.152717858552933,0.0,0.0572325848042965,0.0,406.88232421875,0.0572325848042965,0.0,0.0,2.91572594642639,-152.483337402344,2.26778674125671,0.0,0.826530635356903,-38.1208343505859,0.25,3.85714292526245,0.813473224639893,0.0,0.0,0.0,12.8493576049805,73.3382568359375,2.44040417671204,0.0,0.0,26.8490009307861,1.0,0.0,0.0,0.0,1.0,0.0,12.0,1.01611385616707e-05,35.2185401916504,0.813501119613647,0.0,0.0,0.0,13.1985101699829,0.84728217124939,0.0,0.0,13.1985101699829,0.0,0.0,-0.317527711391449,1.16383755207062,0.0,4.03999996185303,0.84728217124939,-0.0793819278478622,0.0,0.0,0.399312883615494,26.143,0.38088396191597,0.0,35.8510131835938,34.9720077514648,11.8069496154785,0.0,0.0,0.0,0.0,-0.118298806250095,52.2765197753906,23.1472549438477,5.0,0.813429832458496,1.12999999523163,0.0,5.0,0.0,11.999472618103,0.0,1.0,0.0,2.0,0.355824142694473,0.0,0.0,73.3382568359375,0.0,3.0,0.0,0.0,0.5,0.0,0.0,0.0,0.333335429430008,0.0,0.0,0.0,0.0,4.96389150619507,4.0,0.0,0.152717858552933,-333.544067382812,0.0,0.0,179.96760559082,73.3382568359375,0.0,0.0
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.878304839134216,450.043395996094,62.8645057678223,0.42047107219696,,22.254337310791,0.5,7.0,24.9279651641846,0.0,26.275276184082,0.720089793205261,0.0,84.9859619140625,265.878204345703,0.5,0.86339420080185,-0.354999989271164,5.0,2.0,,-164.052124023438,145.87,3.0,0.69110518693924,-17.4841766357422,-1.21200001239777,2.0,2.0,3.0,0.675445020198822,1.6086,14.0625,0.126480609178543,-0.517523109912872,29.6367225646973,0.0,2.69407677650452,0.555700182914734,5.55765581130981,0.146850258111954,0.5,241.054996490479,2.17637634277344,0.0288675129413605,0.0,4.42361116409302,0.208081766963005,1.61098504066467,0.0621898733079433,3.66799902915955,-0.295440196990967,3.89992117881775,0.541513621807098,0.0674257501959801,1.04530739784241,0.0,197.395309448242,0.0516897328197956,5.0,3.0,0.483709126710892,-381.040771484375,4.55964946746826,6.0,0.0223718676716089,-40.6101684570312,0.162312388420105,3.20646286010742,2.78842687606812,0.0653902590274811,1.0,1.92536985874176,0.126025006175041,164.658706665039,9.40996551513672,0.0,1.20938873291016,33.9707984924316,1.0,5.0,,0.908560276031494,0.232512667775154,0.58836030960083,205.0,0.182894289493561,100.37606048584,5.43136072158813,0.0,1.15470051765442,0.298830062150955,193.760284423828,0.458486378192902,0.096225045621395,0.16577160358429,9.58131313323975,0.219821989536285,0.0,-0.885036289691925,1.38173151016235,0.322104275226593,489.100006103516,0.617550313472748,-0.0943244770169258,0.0,2.0,,50.7175,0.526745498180389,2.0,27.3771915435791,,28.1771411895752,0.3125,0.0,19.0,0.0,,32.7134857177734,0.80312305688858,27.0,1.19017815589905,1.01999998092651,24.7582416534424,14.0625,0.81649661064148,,23.6017208099365,5.55765595463138,0.0,2.4018611907959,0.434514939785004,0.0,4.42361111111111,1.16986417770386,0.0,7.57924890518188,0.0,1.31037068367004,0.353553384542465,4.55672597885132,2.94168281555176,0.287863373756409,0.296326994895935,1.0,3.49988985061646,8.0,6.0,52.3631210327148,0.0,2.24338936805725,0.382449716329575,35.7462844848633,5.0,1.40198934078217,831.084167480469,233.141586303711,1.0,1.0
+InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,1.33718800544739,405.619293212891,31.8424968719482,0.148418560624123,8.86253929138184,19.1424446105957,0.454545468091965,2.0,54.3964042663574,0.0,21.8845195770264,0.905928671360016,0.0,131.070495605469,604.93017578125,0.0,0.858890056610107,2.13059997558594,12.0,4.0,5.97079133987427,-133.716705322266,27.96,0.0,0.758893072605133,-7.77017164230347,3.51500010490417,0.0,0.0,1.0,0.149966642260551,4.4764,14.4099721908569,0.00661699660122395,-0.0553979463875294,41.0354804992676,0.0,2.25076985359192,0.817265093326569,6.96320009231567,-0.0299194399267435,1.48674774169922,222.185995101929,0.0,0.0,0.0,4.56599283218384,-0.00216462020762265,0.0,0.0555555559694767,2.73353981971741,-0.0186564419418573,3.01615953445435,0.649849534034729,0.0650455802679062,0.662969410419464,0.0,214.229782104492,0.0312876030802727,3.0,0.0,0.613880276679993,-218.554901123047,5.90798187255859,3.0,0.0,-12.7000522613525,0.275143414735794,4.44982862472534,2.54338264465332,0.0745356008410454,8.0,2.64870357513428,4.53945636749268,6.89186906814575,22.7443618774414,0.481411129236221,1.62308263778687,78.4681015014648,0.833333313465118,3.0,27.9599990844727,4.52331876754761,0.0844603478908539,0.970275282859802,326.0,0.411168694496155,243.25569152832,20.050479888916,0.0,2.57754731178284,0.481195777654648,248.16682434082,0.350150495767593,0.0,0.215426847338676,11.7117691040039,0.16666667163372,0.0,-0.357219725847244,1.36559653282166,0.249296993017197,990.030029296875,0.988735496997833,-0.0207577552646399,0.0,0.0,0.0874139219522476,76.124,0.655945658683777,0.0,19.079963684082,14.0095186233521,20.1909141540527,0.157894736842105,1.0,23.0,1.0,-0.319618612527847,26.3294811248779,1.89625239372253,35.0,0.150499358773232,2.77999997138977,24.6618518829346,14.409972299169,0.365148365497589,11.9933423995972,18.3294811248779,6.9632,11.0,1.1969233751297,0.561232268810272,2.0,4.56599286563615,0.525920450687408,0.0,7.73997592926025,0.0,7.7704873085022,0.0,5.86238193511963,11.0019655227661,0.16666667163372,0.111824750900269,3.0,4.43689298629761,15.0,3.0,84.8156356811523,0.0,3.34738922119141,0.0112644992768764,183.362457275391,3.0,2.17926859855652,624.174194335938,397.592254638672,0.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.481853455305099,100.338119506836,32.0950317382812,0.219182327389717,8.25090026855469,7.61213064193726,0.5,2.0,12.7805261611938,,9.0712423324585,0.642356038093567,0.0,94.909065246582,394.716217041016,0.25,0.643627762794495,0.548799991607666,6.0,3.0,3.59882807731628,-61.7304763793945,91.64,0.0,0.635187149047852,-9.66379737854004,2.68199992179871,,0.0,1.0,0.115718580782413,2.8578,11.0769233703613,0.0228453148156404,0.00488941185176373,21.7287578582764,0.0,2.49942326545715,0.547506332397461,4.48148155212402,-0.00726375402882695,1.65096366405487,176.086996078491,1.44224953651428,0.0,0.0,2.72108840942383,-0.00685753207653761,0.0,0.0240562614053488,3.04623436927795,-0.0708917006850243,3.673011302948,0.390831053256989,0.0455728359520435,0.254203170537949,,240.448867797852,0.0192850716412067,4.0,,0.357958495616913,-156.392044067383,3.41554427146912,0.0,0.0,-24.4829006195068,0.194819450378418,2.48500919342041,2.3988471031189,0.0604486875236034,3.0,1.60023438930511,0.301181435585022,0.0,7.38752269744873,0.0,0.908044517040253,11.273699760437,1.0,2.0,68.2799987792969,1.14471423625946,0.202244848012924,0.545857548713684,123.0,0.239328980445862,60.8918228149414,4.81990528106689,0.0,1.5,0.23871710896492,39.6050796508789,0.609168946743011,0.0,0.0595029816031456,3.00463151931763,0.0680413842201233,,-0.396213889122009,1.25049960613251,0.146608799695969,205.059997558594,1.0,-0.0620265901088715,0.0,0.0,0.175847336649895,48.823,0.52132660150528,0.0,16.8178520202637,16.0169982910156,15.5462341308594,0.153846153846154,,18.0,0.0,-0.275286048650742,21.5420475006104,8.66079711914062,19.0,0.168770268559456,1.57000005245209,21.4876613616943,11.0769230769231,0.0,11.9989995956421,18.0132789611816,4.48148148148148,5.0,1.20511829853058,0.509990632534027,,2.72108843537415,0.604231178760529,0.0,5.70230436325073,0.0,1.65096366405487,0.0,4.09772968292236,5.85380077362061,0.398974478244781,0.324716061353683,1.0,2.92551803588867,12.0,0.0,22.1194076538086,,2.08057975769043,0.0,-86.181510925293,2.0,1.45856332778931,256.730163574219,154.267349243164,0.0,
+InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.870686531066895,713.6220703125,64.6195678710938,0.436760097742081,9.4623556137085,29.7233276367188,0.444444447755814,8.0,42.2264251708984,0.0,23.6173477172852,1.21754837036133,1.0,80.2522964477539,397.192932128906,0.0,1.20295643806458,0.114500001072884,6.0,3.0,4.50109481811523,-139.580291748047,77.3,0.0,1.21035265922546,-19.3646144866943,0.46900001168251,3.0,0.0,5.0,0.298204928636551,0.279800000000001,15.0588235855103,0.0863717272877693,-0.107393138110638,40.3886528015137,0.0,2.79600358009338,0.839939534664154,6.25,-0.064794696867466,2.94168281555176,218.146994590759,0.57235711812973,0.0,0.0,5.01760005950928,0.0168394390493631,0.0,0.0240562614053488,3.27134704589844,0.0889349058270454,4.18043899536133,0.739386379718781,0.0416575223207474,1.28599143028259,0.0,144.619644165039,0.0535632893443108,3.0,0.0,1.60412395000458,-251.53239440918,5.69009733200073,3.0,0.25,-34.8962440490723,0.224789306521416,5.19296216964722,2.13959622383118,0.0567813441157341,3.0,2.48441076278687,0.0131102502346039,157.726821899414,14.9368190765381,1.5,1.46005833148956,70.8731002807617,0.800000011920929,5.0,72.7200012207031,2.62886881828308,0.1252251714468,0.999377191066742,238.0,0.327788889408112,227.683639526367,11.5071039199829,0.0,2.07432460784912,0.522112369537354,396.002990722656,0.260613620281219,0.0,0.244164258241653,16.4940624237061,0.0680413842201233,1.0,-0.453277051448822,1.53403997421265,0.155437618494034,1172.0400390625,0.715766429901123,-0.0628852024674416,0.0,3.0,0.0966725125908852,67.6688,0.603235721588135,2.0,19.6833953857422,15.9987077713013,18.3286457061768,0.294117647058824,0.0,22.0,0.0,-0.415864884853363,26.3252010345459,8.30946350097656,38.0,1.290118932724,2.45000004768372,25.0442943572998,15.0588235294118,0.0,11.9962062835693,21.0993919372559,6.25,4.0,2.36539793014526,0.494044095277786,0.0,5.0176,4.39359664916992,1.0,7.7953634262085,0.0,3.61939930915833,0.353553384542465,5.0818305015564,10.3251247406006,0.235702261328697,0.143243089318275,3.0,3.43394470214844,7.0,3.0,88.9266891479492,0.0,2.80642437934875,0.284233570098877,265.680480957031,5.0,1.71861755847931,965.154479980469,410.300109863281,0.0,0.0
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,117.210136413574,45.0230865478516,0.340825229883194,6.50379991531372,14.6121282577515,0.333333343267441,1.0,2.59127330780029,0.0,7.80203485488892,0.133630618453026,1.0,41.8388748168945,292.723937988281,0.0,0.0,0.563000023365021,0.0,0.0,4.68374300003052,-22.64524269104,12.53,0.0,0.0,-10.3310308456421,0.611999988555908,0.0,0.0,2.0,0.232009291648865,0.624,3.20000004768372,0.154705494642258,-0.0882729589939117,11.595965385437,0.117851130664349,0.20412415266037,0.647429823875427,1.0,-0.055318146944046,0.0,87.4849977493286,0.0,0.0,0.0,0.639999985694885,0.0275864638388157,0.0,0.0,0.0,0.0,0.0,0.637462496757507,0.0,0.34502586722374,0.0,123.159088134766,0.0430130176246166,1.0,0.0,0.117851130664349,-66.6597137451172,2.14265775680542,1.0,0.0,-30.4109573364258,0.684822261333466,1.41825187206268,0.641275227069855,0.0,0.0,0.752011358737946,0.316969007253647,46.9901275634766,3.1481077671051,0.0,0.267261236906052,20.056999206543,0.5,1.0,12.5299997329712,0.0,0.18534879386425,0.0,25.0,0.231194525957108,73.566780090332,2.01980304718018,0.20412415266037,0.0,0.0,39.8179359436035,0.36253747344017,0.0,0.0,4.96394538879395,0.0,0.0,-0.196223005652428,1.29209446907043,0.0,80.0199966430664,0.861677408218384,-0.089519277215004,0.0,0.0,0.119368709623814,20.46,0.613406717777252,2.0,13.4872226715088,34.9693794250488,7.61592149734497,0.2,0.0,2.0,0.0,-0.370669096708298,5.28382921218872,32.1798858642578,10.0,0.487029552459717,1.57000005245209,6.88372325897217,3.2,0.0,11.9986352920532,0.0,1.0,0.0,0.20412415266037,0.337862491607666,0.0,0.326530612244898,4.80307102203369,1.0,1.85162401199341,0.0,0.5,0.0,0.98559856414795,2.0,0.0,0.203701794147491,0.0,0.40824830532074,0.0,1.0,6.37020587921143,1.0,0.0,0.138322576880455,93.3959045410156,1.0,0.0,183.869857788086,216.554992675781,1.0,1.0
+InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,10.8804445266724,,,,12.0862922668457,,0.5,3.0,,0.0,132.105041503906,8.82629776000977,19.0,,,1.38262724876404,11.7920074462891,-5.45800018310547,15.0,4.0,5.48221683502197,,373.94,12.0,13.9089660644531,,1.51999998092651,4.0,0.0,16.0,2.85620522499084,2.05439999999999,77.353515625,,-1.46926975250244,196.496963500977,0.0,20.6087322235107,,33.2376556396484,-0.313572555780411,0.0,1168.74997329712,6.71020030975342,0.182574182748795,13.0,17.3600959777832,1.33364951610565,4.41647577285767,0.252492874860764,33.425163269043,-1.87802696228027,47.9801139831543,,0.409390330314636,,0.0,,,27.0,9.0,4.58362340927124,,31.0723571777344,28.0,0.0,,,26.2502517700195,,1.07882487773895,2.0,18.2296810150146,29.7897644042969,,,9.61655712127686,13.0202074050903,289.450012207031,1.0,8.0,,13.488748550415,,7.98028755187988,4148.0,,,,0.0,0.0,5.26745414733887,,,0.235702261328697,3.26006364822388,,0.420313686132431,1.0,,,0.987238585948944,27334.279296875,,,0.311184942722321,0.0,0.281885534524918,313.7822,,8.0,106.711364746094,16.010555267334,107.129119873047,0.0833333333333333,6.0,178.0,1.59200274944305,-0.371609270572662,165.036468505859,,182.0,,5.19999980926514,208.834686279297,77.353515625,2.99563217163086,11.9960718154907,244.418197631836,33.2376543209877,1.0,8.23192310333252,,4.0,17.3600968847432,,21.0,40.5711517333984,1.0,4.63965225219727,0.0,34.3945922851562,0.0,3.13955426216125,,16.0,28.6150321960449,11.0,27.0,,0.0,20.5615653991699,,,8.0,14.6721992492676,,,5.0,3.0
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,94.9509582519531,18.6729946136475,0.572025835514069,7.48750448226929,5.73641204833984,0.5,8.0,7.65015554428101,0.0,13.2812767028809,0.424466192722321,1.0,36.9876327514648,325.67578125,0.0,0.400776028633118,-0.682500004768372,0.0,0.0,3.46347570419312,-16.5579795837402,45.82,0.0,0.0430331490933895,-4.21313190460205,1.442999958992,0.0,0.0,2.0,0.0652778372168541,1.9749,8.0,0.168912813067436,0.00702095637097955,18.8387222290039,0.0,1.13807117938995,0.605591475963593,3.9375,-0.0229397993534803,0.0,106.059997558594,0.5,0.0,0.0,2.8125,-0.0154998060315847,0.0,0.0,1.30473780632019,-0.00122026947792619,0.333333343267441,0.651273012161255,0.0,0.291550546884537,0.0,113.57194519043,0.017613872885704,2.0,2.0,0.172132596373558,-50.841911315918,2.85405731201172,0.0,0.0,-12.9365835189819,0.295080929994583,1.75567424297333,1.5713324546814,0.0215165745466948,0.0,1.24064099788666,0.465806245803833,0.0,5.02952909469604,0.25,0.586817502975464,23.8108997344971,1.0,3.0,34.1399993896484,2.30940103530884,0.245166033506393,0.0,43.0,0.138999342918396,69.0770874023438,2.60864472389221,0.0,1.0,0.0,30.9232273101807,0.348727017641068,0.0,0.0,1.86821043491364,0.0,0.0,-0.156112030148506,1.51148092746735,0.0,268.029998779297,1.0,-0.0397222749888897,0.0,5.0,0.170788168907166,33.532,0.520058512687683,2.0,9.90892601013184,16.0168704986572,8.27311706542969,0.428571428571429,0.0,8.0,0.0,-0.277734935283661,9.77102375030518,13.7146253585815,19.0,0.849551916122437,1.67999994754791,9.660737991333,8.0,0.0,11.9989995956421,6.32836771011353,3.9375,0.0,0.5,0.419396609067917,0.0,2.8125,0.0,3.0,2.8205931186676,0.0,0.5,0.0,1.99156379699707,2.0,0.16666667163372,0.312421411275864,2.0,1.23148417472839,2.0,0.0,16.1620388031006,0.0,0.0,0.0,98.5318984985352,3.0,0.0,145.792861938477,212.10383605957,0.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,100.079177856445,20.7425231933594,0.340765416622162,6.83800363540649,7.98872900009155,0.400000005960464,7.0,5.92793464660645,0.0,11.3928632736206,0.16666667163372,1.0,30.4404850006104,290.263031005859,0.0,0.0745356008410454,-1.46490001678467,0.0,0.0,2.50732326507568,-14.4602813720703,38.66,0.0,0.0304290316998959,-3.94276571273804,1.92999994754791,0.0,0.0,3.0,0.0988028720021248,1.3404,7.0,0.107092209160328,-0.0633709132671356,15.7451372146606,0.0,0.288675129413605,0.807543456554413,4.16666650772095,0.0365481041371822,0.0,94.0489978790283,0.0,0.0,0.0,6.0,-0.0186936315149069,0.5,0.0,0.20412415266037,-0.00326011050492525,0.20412415266037,0.681486070156097,0.0,0.323729395866394,0.0,98.4668426513672,0.0258414056152105,3.0,1.0,0.40824830532074,-46.775146484375,2.21677231788635,1.0,0.0,-12.753794670105,0.455862015485764,1.76414859294891,1.32611453533173,0.0,0.0,0.460573554039001,2.14593195915222,18.8814868927002,4.70428705215454,0.5,0.179500222206116,25.7915000915527,0.666666686534882,3.0,38.6599998474121,1.0,0.215010657906532,0.0608580633997917,47.0,0.208259657025337,65.1298522949219,2.87437987327576,0.0,2.0,0.0,30.9389305114746,0.318513929843903,0.0,0.0,2.46967196464539,0.0,0.0,-0.151305109262466,1.16171479225159,0.0,183.029998779297,0.938923418521881,-0.0412551201879978,0.0,3.0,0.229499146342278,26.585,0.373128801584244,1.0,8.90892601013184,16.0168704986572,7.43902397155762,0.5,0.0,4.0,0.0,-0.244230672717094,7.27274608612061,8.60735321044922,16.0,0.503792464733124,1.57000005245209,5.16246128082275,7.0,0.0,11.9989995956421,3.66446256637573,4.16666666666667,0.0,0.40824830532074,0.447820574045181,1.0,6.0,3.86287760734558,0.0,2.53607535362244,0.0,0.0,0.0,1.13502776622772,1.0,0.0,0.28189492225647,2.0,0.61237245798111,3.0,0.0,12.5525560379028,0.0,0.40824830532074,0.061076570302248,112.21085357666,3.0,0.0,146.85432434082,210.677688598633,0.0,1.0
+InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,1.55042791366577,524.358032226562,37.9163093566895,0.439451217651367,9.4963960647583,20.6620769500732,0.461538463830948,5.0,60.2887115478516,0.0,25.6889324188232,0.928735315799713,0.0,108.372932434082,603.797912597656,0.100000001490116,1.12750947475433,0.0366000011563301,12.0,2.0,4.17220067977905,-132.01496887207,53.42,1.0,0.975715219974518,-10.4998874664307,3.03699994087219,0.0,0.0,5.0,0.241781741380692,3.5816,16.3718814849854,0.0248522479087114,-0.0492496341466904,44.271068572998,0.0,2.31471371650696,0.788548409938812,8.44444465637207,-0.0547646768391132,0.793700516223907,252.191994667053,0.0,0.0,1.0,5.05785131454468,-0.0683171004056931,0.0,0.0758903026580811,3.08560180664062,-0.0550956577062607,3.46993780136108,0.70735377073288,0.0660036280751228,0.861666083335876,0.0,178.086868286133,0.0339535363018513,4.0,1.0,0.453261315822601,-216.937301635742,7.25471210479736,4.0,0.0,-17.2542343139648,0.22601293027401,4.86818742752075,2.39372944831848,0.0372678004205227,4.0,3.4487361907959,0.00133956002537161,4.74184131622314,22.8580856323242,0.25,2.21510124206543,78.1986999511719,0.857142865657806,5.0,51.0200004577637,3.84444212913513,0.0705091059207916,1.29802227020264,416.0,0.402819812297821,261.947692871094,19.8962821960449,0.0,1.10064244270325,0.558498919010162,319.092712402344,0.29264622926712,0.0,0.313258796930313,12.573694229126,0.16666667163372,0.0,-0.356488287448883,1.63344085216522,0.249296993017197,1220.05004882812,0.992207825183868,-0.0283535048365593,0.0,2.0,0.138562694191933,81.715,0.601110756397247,3.0,22.2144203186035,15.9949207305908,23.0767517089844,0.238095238095238,1.0,27.0,1.0,-0.275400876998901,29.6584072113037,1.07171750068665,39.0,0.568074822425842,2.55999994277954,29.4922218322754,16.3718820861678,0.80820620059967,11.8999996185303,22.6891918182373,8.44444444444444,9.0,1.03025674819946,0.592878818511963,2.0,5.05785123966942,0.835965931415558,0.0,8.06062984466553,0.0,10.7678203582764,0.0,6.72542476654053,10.000599861145,0.0833333358168602,0.10472134500742,2.0,4.99284839630127,15.0,3.0,110.202110290527,0.0,3.82047343254089,0.00779216410592198,252.366012573242,5.0,2.31810832023621,741.295349121094,430.452880859375,1.0,0.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.811929047107697,184.237335205078,41.081241607666,0.129105433821678,8.57438373565674,19.3395214080811,0.5,0.0,10.5865087509155,0.0,11.6196556091309,0.441986858844757,0.0,45.7709922790527,256.529663085938,0.0,0.569400668144226,0.767099976539612,11.0,2.0,4.12385606765747,-35.8666725158691,30.21,1.0,0.627074122428894,-7.86329174041748,0.76800000667572,0.0,0.0,0.0,0.244870468974113,1.793,7.63888883590698,0.0332370921969414,-0.141916289925575,22.7783432006836,0.0,1.29197371006012,0.860635697841644,3.1640625,0.0529459789395332,1.65096366405487,140.096996307373,0.0,0.0,1.0,1.60000002384186,-0.0294161457568407,0.5,0.0532932952046394,1.95425176620483,-0.00431009288877249,2.71106457710266,0.650079429149628,0.0708615332841873,0.509409725666046,0.0,126.555168151855,0.0534730888903141,1.0,1.0,0.219913199543953,-99.1700744628906,3.64682960510254,2.0,0.0,-21.7417221069336,0.354353904724121,2.58179330825806,2.0094199180603,0.0240562614053488,4.0,1.79486393928528,0.588442385196686,105.138633728027,6.76997232437134,0.0,1.22033607959747,44.7696990966797,1.0,0.0,26.2999992370605,0.0,0.340491086244583,0.839010834693909,108.0,0.252461969852448,85.0329666137695,4.53553819656372,0.0,0.0,0.366250514984131,66.6328048706055,0.34992054104805,0.0,0.177149802446365,6.99449157714844,0.151374712586403,0.0,-0.27420175075531,1.22188186645508,0.282117545604706,290.019989013672,0.709295392036438,-0.0601150915026665,0.0,0.0,0.266850382089615,42.484,0.570054054260254,2.0,12.5489377975464,15.9977855682373,12.9962759017944,0.0,0.0,14.0,0.0,-0.303208827972412,18.1028366088867,7.23567485809326,19.0,0.225014179944992,2.23000001907349,15.6604595184326,7.63888888888889,0.0,11.9967565536499,8.99627590179443,3.1640625,5.0,0.622008442878723,0.522722363471985,0.0,1.6,11.7894926071167,2.0,4.72284078598022,0.0,6.63197565078735,0.0,3.80187177658081,8.44211196899414,0.0833333358168602,0.296813607215881,0.0,3.1080687046051,9.0,1.0,19.4072151184082,0.0,2.60960268974304,0.29070457816124,108.557960510254,0.0,1.43704426288605,283.407409667969,235.113128662109,1.0,1.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.222222223877907,65.988883972168,56.9808692932129,0.23921149969101,11.1922044754028,11.1807069778442,0.200000002980232,0.0,8.5256290435791,,3.19320702552795,2.30384564399719,0.0,119.89640045166,324.4423828125,0.0,2.87501883506775,2.68379998207092,6.0,6.0,6.18343162536621,-117.839065551758,20.23,0.0,3.63859963417053,-17.4706840515137,3.61999988555908,,0.0,0.0,0.226349651813507,4.6592,10.0833330154419,8.14897749279453e-09,-0.00179769203532487,22.9287929534912,0.0,3.64273452758789,0.395747035741806,3.3950617313385,-0.111216224730015,9.1254653930664,265.329993247986,0.0,0.0,0.0,1.5625,-0.0553342513740063,0.0,0.015625,4.97606754302979,-4.31625630881172e-06,7.01965713500977,0.176012992858887,0.0955731347203255,0.172992751002312,,314.313659667969,0.0293107107281685,1.0,,0.764585077762604,-308.920257568359,4.55834054946899,1.0,0.0,-45.800163269043,0.362385421991348,3.80834031105042,2.64124965667725,0.384815126657486,0.0,3.44343066215515,7.20278263092041,57.0122413635254,5.86912631988525,0.0,1.72171533107758,56.1422996520996,0.25,0.0,20.2299995422363,0.0,0.221260190010071,0.860857665538788,102.0,0.162481740117073,25.611234664917,3.22787666320801,0.0,0.0,0.383553832769394,25.1717643737793,0.823987007141113,0.0,0.0962037816643715,4.26493215560913,0.0370370373129845,,-0.809848010540009,1.15893375873566,0.222222223877907,37.060001373291,0.850539922714233,-0.12006713449955,0.0,0.0,0.171827271580696,53.1568,0.489688515663147,0.0,51.3382377624512,34.9729766845703,22.0907783508301,0.0,,21.0,0.0,-0.356198877096176,38.1815567016602,10.0623168945312,13.0,4.78273811665986e-08,1.46000003814697,77.8965454101562,10.0833333333333,0.0,11.9985628128052,58.8057632446289,3.39506172839506,6.0,1.15470051765442,0.430033683776855,,1.5625,6.47083139419556,0.0,5.154700756073,0.0,0.0,0.0,4.97606754302979,0.0,0.666666686534882,0.450024336576462,0.0,2.87293410301208,7.0,0.0,14.3947553634644,,1.65868926048279,0.149460092186928,-247.17268371582,0.0,0.829344630241394,374.909149169922,67.1409759521484,0.0,
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,4.73219299316406,212.439346313477,29.5230960845947,0.43348902463913,11.6682014465332,17.6867370605469,0.444444447755814,0.0,37.4963798522949,0.0,13.118483543396,1.51496601104736,0.0,144.19059753418,547.587890625,0.0,2.47072172164917,3.11319994926453,24.0,0.0,7.21006488800049,-107.756484985352,0.0,0.0,3.4527952671051,-6.48144578933716,5.95599985122681,0.0,0.0,0.0,0.0,5.7372,12.534722328186,2.47956446486342e-08,0.0,43.2015151977539,0.0,3.45332527160645,0.859646201133728,4.75,0.0,13.0823335647583,240.219993591309,0.0,0.0,0.0,1.82082641124725,0.0,0.0,0.111542902886868,6.6857852935791,0.0,11.0974588394165,0.519128203392029,0.208587795495987,0.38795480132103,0.0,263.319549560547,0.0322993583977222,0.0,0.0,0.602670907974243,-196.783920288086,6.97008466720581,0.0,0.0,-11.8363580703735,0.0818469971418381,5.45373868942261,3.80588531494141,0.141056790947914,12.0,4.37090396881104,9.69201469421387,0.0,13.6580944061279,0.0,3.48949384689331,93.4252014160156,0.800000011920929,0.0,0.0,0.0,0.0842571407556534,2.74007701873779,318.0,0.291009336709976,155.661880493164,9.8522081375122,0.0,0.0,1.73870468139648,116.329208374023,0.480871766805649,0.0,1.209477186203,9.68504333496094,0.307846754789352,0.0,-0.359364986419678,1.45891082286835,0.675262272357941,916.0,1.0,-0.0216154493391514,0.0,0.0,0.148047715425491,87.652,0.514210760593414,0.0,20.0,12.1502704620361,24.0,0.0,0.0,40.0,0.0,-0.152164399623871,36.0,1.12740218639374,32.0,3.38661266141571e-07,3.66000008583069,40.0,12.5347222222222,0.0,11.8500003814697,35.0,4.75,12.0,1.16105437278748,0.511210978031158,0.0,1.82082644628099,1.52656733989716,0.0,9.12849235534668,0.0,17.6548461914062,0.0,8.62400817871094,31.8787746429443,0.372661560773849,0.278654187917709,0.0,8.1390266418457,20.0,0.0,51.1544876098633,0.0,7.58610868453979,0.0,20.9487609863281,0.0,5.71068239212036,409.223266601562,284.268310546875,0.0,0.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.157134845852852,156.511306762695,21.7388134002686,0.380264759063721,12.0112361907959,7.84240436553955,0.5,1.0,14.9697227478027,2.0,19.2964839935303,2.33698868751526,3.0,43.6322212219238,364.127380371094,0.0,4.39554738998413,2.48729991912842,0.0,0.0,4.00485706329346,-27.9530086517334,83.27,0.0,4.83120584487915,-5.06006288528442,1.8289999961853,0.0,0.0,6.0,0.105320245027542,2.4257,9.09090900421143,0.178099319338799,-0.0814521536231041,27.3635158538818,0.0,1.81169605255127,0.54679000377655,3.59999990463257,0.0874128341674805,1.5,180.213000297546,0.0,0.0,0.0,1.9753086566925,-0.0600733235478401,0.0,0.129099443554878,3.20645904541016,0.0164319053292274,3.24168944358826,0.670920670032501,0.445033371448517,0.429825693368912,0.0,119.826805114746,0.0215375293046236,5.0,1.0,1.56514763832092,-76.7671127319336,5.45944976806641,5.0,0.0,-13.8964080810547,0.214725717902184,6.12146329879761,2.03236889839172,0.163299322128296,0.0,4.26949596405029,6.18666124343872,0.0,7.06296443939209,0.75,4.23922872543335,49.611499786377,1.0,1.0,83.2699966430664,0.0,0.124115839600563,2.20354986190796,91.0,0.150612905621529,88.9565353393555,3.77268624305725,0.0,4.32674884796143,1.53787672519684,56.9900550842285,0.329079359769821,0.0,0.162610501050949,2.8556342124939,0.0555555559694767,0.0,-0.210824877023697,1.40511679649353,0.205950379371643,419.049987792969,1.0,-0.0381635911762714,0.0,0.0,0.0962210297584534,48.9822,0.499715000391006,0.0,24.7499504089355,31.9733581542969,18.9249649047852,0.0909090909090909,1.0,15.0,0.0,-0.171533659100533,33.2520294189453,0.0,23.0,1.25790917873383,1.57000005245209,23.7292385101318,9.09090909090909,1.0,11.9985847473145,20.4489231109619,3.6,0.0,0.896162390708923,0.525136947631836,1.0,1.97530864197531,0.0,0.0,4.60324668884277,0.0,0.0,0.0,3.48151588439941,0.0,0.19245009124279,0.287750124931335,3.0,3.08074188232422,3.0,1.0,31.6776943206787,,1.3610360622406,0.0,124.473777770996,1.0,0.993793487548828,233.278411865234,244.300582885742,1.0,0.0
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.19245009124279,181.160430908203,15.0752992630005,0.388966888189316,9.49406814575195,11.0342903137207,0.5,2.0,14.1879835128784,0.0,17.4913120269775,1.00914525985718,1.0,25.5790843963623,397.92578125,0.0,0.922237157821655,2.14240002632141,0.0,0.0,6.18956470489502,-13.8887786865234,0.0,1.0,0.911621332168579,-1.60802173614502,3.72900009155273,0.0,0.0,2.0,0.00875798985362053,3.3089,8.10000038146973,0.173352167010307,-0.00237844698131084,28.2686882019043,0.0,1.44868838787079,0.641677379608154,3.40828394889832,-0.00438785087317228,1.31037068367004,120.109996795654,0.0,0.0,2.0,2.28571438789368,0.001416519517079,0.0,0.0589255653321743,1.40419375896454,0.00249123969115317,1.49826681613922,0.838459730148315,0.0883883461356163,0.45526185631752,0.0,64.2810440063477,0.0277295187115669,0.0,0.0,0.55258584022522,-34.9029388427734,4.009202003479,0.0,0.0,-4.04100894927979,0.183134391903877,3.36813020706177,1.38572752475739,0.102062076330185,0.0,2.33489084243774,4.58987760543823,0.0,7.33376693725586,0.721124768257141,1.41284239292145,46.0152015686035,1.0,1.0,0.0,3.88832259178162,0.105294242501259,0.977168560028076,88.0,0.228272125124931,132.765838623047,4.67671537399292,0.0,3.86777687072754,0.542827665805817,72.0884017944336,0.161540284752846,0.0,0.100592233240604,4.39082860946655,0.0833333358168602,0.0,-0.0877121835947037,1.30798077583313,0.131445854902267,586.0,1.0,-0.010155183263123,0.0,0.0,0.0513339079916477,45.912,0.456675142049789,3.0,10.0,12.1101551055908,10.0,0.1,0.0,11.0,0.0,-0.171237230300903,13.0,2.7299222946167,26.0,1.27132439613342,2.55999994277954,11.0,8.1,0.0,11.8900003433228,6.0,3.40828402366864,1.0,0.788675129413605,0.462338775396347,0.0,2.28571428571429,2.17325949668884,3.0,4.26396894454956,0.0,3.30192732810974,0.0,3.00332260131836,7.06555128097534,0.16666667163372,0.188951656222343,2.0,1.95252978801727,2.0,0.0,29.760763168335,0.0,1.44913530349731,0.0,269.363677978516,1.0,0.919957399368286,216.063369750977,333.644744873047,0.0,0.0
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.522287964820862,406.838623046875,20.8176155090332,0.404615521430969,7.58069324493408,14.2561807632446,0.461538463830948,15.0,41.9669952392578,0.0,30.0413818359375,0.157735019922256,0.0,29.7170219421387,546.380859375,0.0,0.111535504460335,-2.54060006141663,0.0,0.0,3.14548277854919,-24.5736331939697,32.67,0.0,0.0788675099611282,-3.58504223823547,5.05800008773804,0.0,0.0,2.0,0.0618683211505413,4.1304,15.0,0.0378613322973251,-0.0366798937320709,41.4586181640625,0.0,0.492799282073975,0.897811472415924,12.0714282989502,0.0339780114591122,0.0,188.144995689392,0.0,0.0,0.0,11.928994178772,-0.0256960652768612,0.0,0.0,0.348461717367172,-0.00233474373817444,0.246399641036987,0.900456190109253,0.0,0.744606256484985,0.0,54.3888397216797,0.0260920207947493,3.0,1.0,0.141421362757683,-44.9752807617188,6.35312223434448,3.0,0.0,-6.56143426895142,0.200716927647591,4.29133272171021,1.03124237060547,0.0,0.0,2.72465872764587,6.45464849472046,0.0,23.3504981994629,0.0833333358168602,1.69211292266846,51.1691017150879,0.857142865657806,11.0,32.6699981689453,3.91727495193481,0.0543557703495026,1.07150459289551,277.0,0.43848130106926,268.815032958984,21.4351749420166,0.0,0.0,0.669279813766479,222.288833618164,0.0995438173413277,0.0,0.410752266645432,7.78930425643921,0.0,0.0,-0.0823148936033249,1.3824235200882,0.0,1390.03002929688,1.0,-0.0120089016854763,0.0,11.0,0.173600748181343,65.652,0.584085583686829,10.0,16.4944458007812,16.0168190002441,15.2458248138428,0.785714285714286,1.0,13.0,0.0,-0.27530500292778,15.0520219802856,0.780331432819366,41.0,0.88408100605011,2.45000004768372,13.9965543746948,15.0,1.0,11.9989995956421,11.6644620895386,12.0714285714286,0.0,0.288675129413605,0.393722355365753,1.0,11.9289940828402,1.12189602851868,9.0,5.13052225112915,0.0,15.159595489502,0.0,3.49740028381348,0.0,0.0,0.0441636145114899,2.0,2.00758361816406,3.0,1.0,84.859977722168,0.0,1.29457592964172,0.0,437.603179931641,11.0,0.827015101909637,451.813903808594,491.992034912109,0.0,0.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,3.55273675918579,931.038330078125,101.45140838623,0.356749832630157,12.1747999191284,38.7429237365723,0.5,3.0,113.462684631348,0.0,32.0613136291504,2.41072583198547,0.0,280.008117675781,567.308654785156,0.0,2.79015517234802,0.563000023365021,12.0,6.0,6.09752416610718,-693.649047851562,172.62,0.0,3.30403399467468,-46.9970474243164,-0.305999994277954,2.0,2.0,2.0,0.606836438179016,3.6541,23.6586894989014,0.0414577387273312,-0.224177345633507,55.9626884460449,0.0,6.76257133483887,0.766165435314178,8.859375,-0.0077856439165771,10.6923065185547,420.338994026184,4.17361879348755,0.0,3.0,5.43751811981201,-0.146365493535995,0.0,0.0661547183990479,9.71960639953613,0.0883002504706383,13.3368320465088,0.501480579376221,0.158829405903816,1.24229085445404,0.0,373.616760253906,0.0516949519515038,7.0,5.0,1.50568604469299,-925.540771484375,9.76341724395752,9.0,0.0646305605769157,-62.7084884643555,0.11506275087595,8.00751972198486,7.01410436630249,0.262235879898071,6.0,5.21145153045654,0.316969007253647,182.144088745117,21.4691276550293,0.25,3.4562087059021,113.425003051758,1.0,4.0,166.960006713867,2.67619299888611,0.120577126741409,2.37260508537292,585.0,0.223876774311066,281.671325683594,13.5649604797363,0.0,3.74841165542603,1.50258469581604,697.769226074219,0.498519420623779,0.0,0.851229310035706,29.0359897613525,0.181443691253662,1.0,-1.23495543003082,1.26786363124847,0.469878643751144,1397.10998535156,0.756963908672333,-0.0836723670363426,0.0,0.0,0.299098193645477,103.2505,0.517994403839111,0.0,47.3967666625977,31.9730739593506,50.7024192810059,0.129032258064516,0.0,50.0,1.0,-0.285488307476044,62.9798011779785,3.62420320510864,45.0,0.890061438083649,2.23000001907349,66.1001434326172,23.6586888657648,0.0,11.8500003814697,63.9806175231934,8.859375,12.0,4.316565990448,0.393119364976883,1.0,5.43751795461074,0.0969738811254501,0.0,14.2640657424927,0.0,4.83511972427368,0.577350258827209,10.2818078994751,18.0072765350342,1.17462301254272,0.326706558465958,2.0,8.28354358673096,27.0,9.0,219.617645263672,0.0,6.58676433563232,0.24303612112999,2.2192325592041,4.0,5.09797668457031,1856.5791015625,375.835998535156,0.0,0.0
+InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,2.86160159111023,1136.71520996094,60.0371589660645,0.449717581272125,10.1155023574829,19.450798034668,0.400000005960464,0.0,62.5941276550293,0.0,40.1185874938965,3.17508316040039,3.0,92.511604309082,437.33056640625,0.0,3.21128344535828,-1.01660001277924,0.0,0.0,5.12828254699707,-247.045211791992,106.87,2.0,3.64859914779663,-23.704948425293,0.0799999982118607,1.0,0.0,6.0,1.05591678619385,0.372800000000001,21.7027339935303,0.100057549774647,-0.484693378210068,58.1574096679688,0.260110020637512,7.56715869903564,0.795646727085114,8.02469158172607,-0.128749445080757,6.5189266204834,354.20899105072,1.09913980960846,0.142258897423744,4.0,4.30221223831177,0.249525681138039,2.92363142967224,0.182282716035843,9.09138202667236,-0.158426403999329,11.4861421585083,0.728807032108307,0.24728998541832,1.94622385501862,0.0,158.393493652344,0.0333026312291622,7.0,3.0,1.63951623439789,-422.977783203125,9.27935314178467,7.0,0.106216385960579,-40.5863609313965,0.141917109489441,8.01687812805176,3.55328369140625,0.414033830165863,0.0,5.83583927154541,1.03347551822662,146.731338500977,16.1647758483887,0.928317785263062,3.40282011032104,93.2130966186523,0.666666686534882,0.0,105.669998168945,4.66380786895752,0.111287288367748,2.35314273834229,454.0,0.260094493627548,248.616714477539,10.9940843582153,0.466312855482101,6.38911533355713,1.4930340051651,663.912048339844,0.271192967891693,0.262188702821732,0.878778457641602,11.3604698181152,0.457630306482315,0.0,-0.724200248718262,1.49605989456177,0.705784499645233,2434.080078125,0.748774349689484,-0.0694898292422295,0.669432938098907,0.0,0.297695606946945,92.4687,0.556705296039581,5.0,32.7812728881836,16.006893157959,32.8194770812988,0.0,1.0,52.0,0.0,-0.379133671522141,48.8626899719238,2.25119256973267,54.0,1.61740791797638,2.67000007629395,62.8465538024902,21.7027348394768,0.0,11.9884271621704,60.2984199523926,8.02469135802469,2.0,3.06601619720459,0.489637047052383,0.0,4.02472453641494,0.0,4.0,12.5191698074341,0.0,4.48785066604614,0.25,10.6857433319092,12.1310176849365,1.42416501045227,0.219816461205482,4.0,7.0704460144043,4.0,8.0,141.943099975586,0.0,5.40114450454712,0.251225650310516,267.274932861328,0.0,4.1686577796936,1559.69299316406,425.668426513672,3.0,3.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,128.611373901367,20.2735958099365,0.477585881948471,7.84538078308105,8.24563312530518,0.400000005960464,9.0,11.5742015838623,0.0,13.2812767028809,0.27824130654335,0.0,40.4470252990723,376.561370849609,0.0,0.297906488180161,-0.499000012874603,0.0,0.0,3.63411474227905,-19.3273277282715,45.82,0.0,0.158441662788391,-4.52926635742188,2.0699999332428,0.0,0.0,2.0,0.0521444082260132,2.4902,9.0,0.0875485837459564,-0.00174343504477292,20.5987224578857,0.0,1.08925569057465,0.785702764987946,4.83950614929199,-0.00744068343192339,0.0,118.070997238159,0.5,0.0,1.0,3.55555558204651,-0.0075646466575563,0.0,0.0,1.20710682868958,-0.00805394724011421,0.804737865924835,0.714756965637207,0.0,0.341541588306427,0.0,107.411514282227,0.0218971818685532,2.0,2.0,0.12855489552021,-51.3258361816406,3.05344557762146,0.0,0.0,-12.0279626846313,0.265893131494522,1.71437311172485,1.45141518115997,0.0152145158499479,0.0,1.0364955663681,0.249000996351242,0.0,7.20175361633301,0.200000002980232,0.583597242832184,30.1527004241943,0.666666686534882,3.0,34.1399993896484,2.80396580696106,0.208365708589554,0.218873172998428,63.0,0.283186286687851,101.351440429688,5.11983489990234,0.0,0.81649661064148,0.0,48.4300765991211,0.285243034362793,0.0,0.0,3.10498690605164,0.0,0.0,-0.136301383376122,1.45221078395844,0.0,289.029998779297,1.0,-0.0319415740668774,0.0,6.0,0.190624639391899,37.827,0.575621008872986,2.0,10.9089260101318,16.0168704986572,9.27311706542969,0.375,0.0,9.0,0.0,-0.265907466411591,10.7710237503052,10.8284378051758,20.0,0.630503296852112,1.78999996185303,10.660737991333,9.0,0.0,11.9989995956421,8.494553565979,4.83950617283951,2.0,0.5,0.399003863334656,0.0,3.55555555555556,0.668387711048126,2.0,3.20102000236511,0.0,1.65096366405487,0.0,2.12665247917175,2.38110160827637,0.16666667163372,0.201536357402802,2.0,1.37965285778046,5.0,0.0,23.4612293243408,0.0,0.537457466125488,0.0,161.738357543945,3.0,0.0,179.937210083008,269.149871826172,0.0,0.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.34362655878067,121.52653503418,51.4839744567871,0.315469592809677,11.2708101272583,9.90431880950928,0.333333343267441,2.0,12.1046905517578,0.0,7.29562091827393,2.32791471481323,0.0,131.486068725586,415.9228515625,0.0,3.11297369003296,2.74830007553101,6.0,6.0,5.45521450042725,-127.949371337891,9.23,0.0,3.9619312286377,-17.8954734802246,3.94099998474121,0.0,0.0,0.0,0.315867394208908,4.9622,11.0769233703613,0.028868492692709,-0.0824853256344795,26.0223789215088,0.0,3.48826050758362,0.70567911863327,4.02216053009033,-0.122935317456722,9.1254653930664,277.340992927551,0.0,0.0,0.0,1.77514791488647,-0.00238782679662108,0.0,0.015625,5.19171476364136,0.0232048593461514,7.23896408081055,0.290168613195419,0.0949643030762672,0.282363682985306,0.0,305.50439453125,0.0230124220252037,1.0,0.0,0.759714424610138,-297.286956787109,4.947105884552,1.0,0.0,-41.5796585083008,0.354042232036591,3.99298191070557,2.24550294876099,0.379292339086533,0.0,3.61572241783142,7.5531530380249,14.4672632217407,7.19719362258911,0.0,2.03931617736816,61.1803016662598,0.5,1.0,9.22999954223633,0.0,0.135009005665779,1.01965808868408,117.0,0.244350865483284,53.7495727539062,4.74391841888428,0.0,1.78549027442932,0.462954044342041,52.3038177490234,0.709831357002258,0.0,0.136512726545334,4.26272106170654,0.0370370373129845,0.0,-0.690738379955292,1.22273707389832,0.211374327540398,100.059997558594,0.96638572216034,-0.096609227359295,0.0,0.0,0.172318279743195,58.044,0.527637362480164,0.0,52.3382377624512,34.9729766845703,23.4228706359863,0.0769230769230769,0.0,23.0,0.0,-0.344554662704468,39.1815567016602,5.12202215194702,16.0,0.207772135734558,1.57000005245209,79.8965454101562,11.0769230769231,0.0,11.9985513687134,66.7092361450195,4.02216066481994,6.0,1.09833323955536,0.379630118608475,0.0,1.77514792899408,0.632631838321686,0.0,5.36768674850464,0.0,0.0,0.0,5.13947534561157,0.0,0.601579308509827,0.311997026205063,1.0,3.43868207931519,7.0,0.0,21.515172958374,5.0,1.98532402515411,0.0336143039166927,-180.618698120117,1.0,1.01792728900909,418.813507080078,124.885704040527,0.0,1.0
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.732962906360626,568.458374023438,94.3029708862305,0.37373360991478,10.6298980712891,29.9544925689697,0.5,20.0,51.8205680847168,0.0,38.324104309082,4.32536792755127,3.0,304.990295410156,632.329345703125,0.0,2.17406964302063,5.15250015258789,0.0,0.0,4.27224493026733,-579.160400390625,54.57,0.0,2.11522603034973,-46.4506187438965,5.55000019073486,0.0,0.0,6.0,0.775110244750977,5.6195,20.0,0.0966688245534897,-0.584031879901886,50.9798965454102,0.0,2.914057970047,0.750188767910004,10.6875,0.415919959545135,0.5,682.492992401123,0.0,0.0,0.0,9.5625,-0.225339785218239,1.5,0.0,2.76260256767273,-0.120746485888958,3.4160749912262,0.414698600769043,0.0,0.787490725517273,0.0,422.505920410156,0.0414962396025658,4.0,1.0,1.88350570201874,-802.316345214844,11.9793787002563,4.0,0.0186432246118784,-64.3484802246094,0.148298472166061,9.83447360992432,4.29848098754883,0.0,0.0,8.80783653259277,26.5482559204102,89.5310897827148,13.8131542205811,0.0,2.1695032119751,101.070198059082,1.0,12.0,54.5699996948242,0.0,0.239105775952339,1.75757551193237,287.0,0.194107741117477,216.092178344727,8.17937183380127,0.0,0.0,1.14420306682587,410.347595214844,0.585301399230957,0.0,0.567844867706299,21.6229629516602,0.0,0.0,-1.11145639419556,1.31813824176788,0.0,776.109985351562,0.875971734523773,-0.0891425535082817,1.5,3.0,0.454091250896454,104.9895,0.478748917579651,6.0,288.296844482422,78.9233703613281,63.6533355712891,0.631578947368421,0.0,24.0,0.0,-0.282610952854156,85.2536849975586,0.806664049625397,35.0,1.33530139923096,1.24000000953674,203.039840698242,20.0,0.0,11.9988422393799,100.779823303223,10.6875,0.0,1.79280209541321,0.465655654668808,0.0,9.5625,7.93828630447388,3.0,7.96694564819336,0.0,3.18856120109558,0.176776692271233,5.81284093856812,5.5027928352356,0.0,0.311187505722046,0.0,2.77195644378662,5.0,4.0,112.581420898438,0.0,2.52378296852112,0.124028250575066,-123.151397705078,12.0,1.60339784622192,1370.77465820312,299.354522705078,0.0,3.0
+InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.343443363904953,292.829895019531,44.3737525939941,0.372832238674164,10.0264415740967,20.1837768554688,0.428571432828903,4.0,14.1835317611694,1.0,15.6252765655518,0.6739701628685,2.0,39.6644325256348,291.186279296875,0.0,0.957695484161377,0.330199986696243,5.0,0.0,4.01960706710815,-46.7108726501465,85.75,0.0,0.576429069042206,-8.68682384490967,1.39199995994568,1.0,0.0,2.0,0.235454559326172,1.3647,8.10000038146973,0.11889735609293,-0.169594138860703,23.1367225646973,0.0,0.777317047119141,0.640210807323456,4.0,0.023172764107585,0.5,150.14199924469,0.0,0.144337564706802,0.0,2.65088748931885,0.104608587920666,0.0,0.216506347060204,1.12671315670013,-0.140871405601501,0.93434089422226,0.692425608634949,0.104443646967411,0.815435945987701,0.0,110.452537536621,0.0562052540481091,4.0,0.0,0.380900830030441,-130.074584960938,4.16476058959961,5.0,0.0,-24.189977645874,0.296838998794556,3.29282760620117,1.62636971473694,0.0,0.0,2.46558475494385,0.109032042324543,67.922119140625,7.5625467300415,0.0,1.81204295158386,41.6189994812012,0.75,2.0,85.75,0.577350258827209,0.185866251587868,0.849077880382538,106.0,0.249535113573074,89.2944030761719,5.03701019287109,0.0,1.15470051765442,0.241588354110718,105.157669067383,0.307574391365051,0.117851130664349,0.107628911733627,7.24816370010376,0.201184466481209,2.0,-0.362215399742126,1.37010085582733,0.142258897423744,351.049987792969,0.810859024524689,-0.0673612132668495,0.0,0.0,0.163906037807465,41.5945,0.534387230873108,1.0,17.9821853637695,31.9720706939697,14.6963911056519,0.2,0.0,8.0,1.65096366405487,-0.37316232919693,19.4749088287354,11.7336492538452,21.0,0.899166882038116,1.46000003814697,13.02907371521,8.1,0.0,11.9964008331299,8.66661834716797,4.0,0.0,0.492799282073975,0.462881475687027,1.0,2.6508875739645,3.86503767967224,1.0,3.92647814750671,0.0,0.200000002980232,0.0,2.76934242248535,1.70914804935455,0.0,0.215055823326111,1.0,2.0799458026886,4.0,4.0,29.1120910644531,0.0,1.27880835533142,0.189140990376472,138.203308105469,2.0,0.587764322757721,422.904479980469,248.655853271484,1.0,0.0
+InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,3.67226314544678,529.131469726562,42.9633102416992,0.509810149669647,12.4560422897339,16.3421154022217,0.5,0.0,36.0262413024902,0.0,31.5677967071533,4.98863506317139,4.0,60.1029663085938,437.925750732422,0.0,8.20141792297363,0.174999997019768,0.0,0.0,5.22660779953003,-76.6794815063477,37.3,0.0,11.168438911438,-14.0685977935791,3.03500008583069,1.0,0.0,2.0,0.201166540384293,3.8792,14.5833330154419,0.116536408662796,-0.0481378734111786,53.7142028808594,0.0,6.45369958877563,0.857107758522034,4.74687719345093,-0.05238301679492,5.02609777450562,260.206993103027,0.100000001490116,0.0721687823534012,2.0,1.92627823352814,0.00141182879451662,0.0,0.327493518590927,10.4766407012939,0.0124663915485144,14.9557294845581,0.784796476364136,0.701946496963501,1.00124490261078,0.0,113.729370117188,0.0309232398867607,2.0,1.0,1.92971622943878,-145.096145629883,8.85871887207031,2.0,0.20412415266037,-26.6211929321289,0.307637065649033,8.57398891448975,2.30412435531616,0.758997678756714,0.0,7.78690433502197,0.0306250005960464,90.5478515625,12.4572820663452,0.16666667163372,6.41274881362915,82.4268035888672,1.0,0.0,37.2999992370605,4.76332139968872,0.164839565753937,5.09541463851929,349.0,0.273876160383224,219.181365966797,8.70143127441406,0.0,3.49827003479004,3.68565773963928,279.632019042969,0.215203508734703,0.0833333358168602,2.63753008842468,8.63637638092041,0.428855359554291,0.0,-0.274557024240494,1.56733179092407,0.974374115467072,2284.02001953125,0.828661561012268,-0.0503737442195415,0.0,0.0,0.223419904708862,82.7168,0.531796932220459,8.0,22.5489387512207,16.0060291290283,24.6641845703125,0.0,0.0,44.0,0.0,-0.392563283443451,40.328369140625,9.79497051239014,49.0,1.45172691345215,3.32999992370605,45.9925537109375,14.5833333333333,0.0,11.9884271621704,35.328369140625,4.74687705456936,2.0,2.39445400238037,0.525724649429321,0.0,1.92627824019025,3.16159248352051,9.0,10.0593738555908,0.0,10.5026302337646,0.235702261328697,9.40202808380127,19.4902648925781,1.08504247665405,0.184962049126625,2.0,7.73521757125854,2.0,2.0,77.5894546508789,0.0,6.53445720672607,0.171338453888893,301.014862060547,0.0,4.87597322463989,674.227600097656,414.744232177734,0.0,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0680413842201233,196.338745117188,32.0589828491211,0.143591016530991,8.23973178863525,17.9193248748779,0.400000005960464,0.0,10.8614482879639,0.0,9.61207008361816,0.526780605316162,0.0,29.6587619781494,293.494750976562,0.0,0.428561210632324,-0.543600022792816,6.0,3.0,5.62202215194702,-23.7893009185791,52.04,0.0,0.475100815296173,-4.71794986724854,0.0130000002682209,0.0,0.0,1.0,0.0318416431546211,1.1594,7.11111116409302,0.014116233214736,-0.00993948988616467,21.1879291534424,0.0,1.47827804088593,0.531940639019012,2.72222232818604,0.000478020549053326,1.65096366405487,112.090997695923,0.0,0.0,0.0,1.70414197444916,-0.0151079334318638,0.0,0.0240562614053488,1.55802857875824,0.0118729267269373,2.07593297958374,0.733606100082397,0.0518340393900871,0.588425695896149,0.0,88.887077331543,0.0537040792405605,2.0,0.0,0.323895931243896,-71.2963485717773,2.81538414955139,2.0,0.0,-14.1396589279175,0.377007991075516,2.11602544784546,2.23833036422729,0.0481125228106976,3.0,1.30329406261444,0.295500963926315,40.1731147766113,6.89271402359009,0.0,0.658956468105316,42.3373985290527,0.666666686534882,0.0,52.0400009155273,1.14471423625946,0.154730126261711,0.423842519521713,67.0,0.245858877897263,81.6754837036133,4.55708456039429,0.0,1.5,0.117556966841221,65.5119323730469,0.26639387011528,0.0,0.0138888889923692,5.97910308837891,0.0680413842201233,0.0,-0.213674604892731,1.16080796718597,0.20412415266037,289.019989013672,0.87960147857666,-0.042376447468996,0.0,0.0,0.0511917434632778,40.0038,0.536178410053253,0.0,9.7199764251709,14.0092802047729,9.33237075805664,0.0,0.0,10.0,0.0,-0.336456805467606,12.664740562439,7.97252988815308,19.0,0.0972991585731506,2.00999999046326,10.8309259414673,7.11111111111111,0.0,11.9935121536255,4.69235849380493,2.72222222222222,5.0,0.760079681873322,0.481038510799408,0.0,1.70414201183432,3.17649531364441,0.0,3.87279200553894,2.0,1.65096366405487,0.0,2.86036610603333,5.85380077362061,0.16666667163372,0.324738591909409,1.0,1.81676292419434,8.0,2.0,18.746639251709,0.0,1.33160018920898,0.120398513972759,155.893707275391,0.0,0.504473328590393,267.635101318359,244.780792236328,0.0,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,153.365829467773,29.2668991088867,0.314686894416809,5.4162769317627,12.1033611297607,0.0,0.0,3.83650279045105,0.0,12.5776557922363,0.0,0.0,11.3952379226685,203.961395263672,0.0,0.0,-0.261799991130829,0.0,0.0,5.14009809494019,-8.56848526000977,18.46,0.0,0.0,-4.28424263000488,-0.379999995231628,0.0,0.0,4.0,0.363465756177902,0.0332,4.16666650772095,0.167843416333199,-0.181732878088951,13.978343963623,0.0,0.0,0.394083887338638,2.22222232818604,-0.181732878088951,0.0,80.0419979095459,0.0,0.0,0.0,1.33333337306976,0.181732878088951,0.0,0.0416666679084301,0.0,0.0,0.0,0.817110419273376,0.0,0.614414393901825,0.0,45.6516189575195,0.0484885014593601,2.0,0.0,0.0,-34.327075958252,2.15470051765442,2.0,0.0,-17.163537979126,0.5,1.22474491596222,1.05634951591492,0.0,0.0,0.744016945362091,0.0685392394661903,45.6516189575195,3.58813309669495,0.0,0.439826399087906,22.0869998931885,0.0,0.0,18.4599990844727,0.0,0.093886747956276,0.25,36.0,0.153316795825958,50.9114151000977,1.9295392036438,0.0,0.0,0.0,38.2821044921875,0.182889580726624,0.0,0.0,3.02115654945374,0.125,0.0,-0.13752119243145,1.67101049423218,0.0,166.020004272461,0.817110419273376,-0.0687605962157249,0.333333343267441,0.0,0.0921870470046997,21.638,0.668623089790344,4.0,7.54893827438354,15.9977836608887,7.32836771011353,0.0,0.0,3.0,0.0,-0.39736932516098,7.32836771011353,11.4912214279175,14.0,0.60224449634552,1.67999994754791,3.77446913719177,4.16666666666667,0.0,11.9969358444214,0.0,2.22222222222222,0.0,0.0,0.687700510025024,0.0,1.33333333333333,0.283450722694397,0.0,2.12132024765015,0.0,3.30192732810974,0.0,1.5,0.0,0.0,0.294400840997696,0.0,1.06066012382507,0.0,2.0,8.65217113494873,0.0,0.75,0.182889580726624,158.309768676758,0.0,0.0,187.692901611328,203.961395263672,1.0,2.0
+InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,1.5127124786377,342.226623535156,49.8901405334473,0.34959414601326,9.6463279724121,21.5300903320312,0.454545468091965,4.0,30.9043884277344,0.0,15.6414842605591,0.63097357749939,0.0,90.4748458862305,359.847290039062,0.0,0.765062570571899,1.80690002441406,12.0,4.0,4.0443320274353,-103.99779510498,32.59,1.0,0.775111854076385,-13.7397289276123,1.80499994754791,1.0,0.0,1.0,0.194471120834351,4.1006,13.4320983886719,0.0485643744468689,-0.0950567200779915,35.1005172729492,0.0,1.99328589439392,0.879303455352783,6.25,0.00272941775619984,2.66940569877625,217.157994270325,0.0,0.0,1.0,4.0,-0.00164225057233125,0.0,0.0555555559694767,2.82330298423767,-0.00254982989281416,3.48612022399902,0.614534556865692,0.0506993904709816,0.706386804580688,1.0,186.748306274414,0.0444400645792484,2.0,0.0,0.404196351766586,-214.660888671875,5.2525372505188,2.0,0.0,-28.3600482940674,0.302912414073944,3.71278405189514,1.65708076953888,0.0277777779847383,8.0,2.33576250076294,3.26488757133484,124.62752532959,14.8663663864136,0.0,1.55758905410767,72.8276977539062,0.833333313465118,2.0,32.5900001525879,1.29867160320282,0.190622225403786,1.02642393112183,294.0,0.379977911710739,144.240997314453,12.4873104095459,0.0,1.19921183586121,0.497108727693558,165.800170898438,0.385465443134308,0.0,0.293966561555862,10.4307870864868,0.16666667163372,0.0,-0.443079560995102,1.41634094715118,0.23848395049572,628.030029296875,0.742757439613342,-0.0585377141833305,0.0,2.0,0.137534394860268,67.2338,0.556467473506927,0.0,19.6365013122559,18.998405456543,19.2462482452393,0.111111111111111,0.0,22.0,0.0,-0.348239928483963,26.5476837158203,10.1707630157471,29.0,0.721975803375244,2.67000007629395,23.8280334472656,13.4320987654321,0.0,11.8500003814697,19.4121551513672,6.25,10.0,1.23438096046448,0.510279357433319,1.0,4.0,5.39348411560059,0.0,7.43030643463135,0.0,9.90748405456543,0.0,5.42332935333252,14.960919380188,0.0833333358168602,0.111465081572533,1.0,4.31927299499512,15.0,2.0,60.7102241516113,0.0,3.48821902275085,0.257242530584335,110.978210449219,2.0,2.15834188461304,556.887512207031,297.726501464844,0.0,0.0
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.319035589694977,115.366195678711,21.0144653320312,0.31945264339447,8.39863109588623,11.164475440979,0.5,4.0,10.5161638259888,0.0,10.3636560440063,0.350230097770691,0.0,36.4852752685547,328.255676269531,0.0,0.326507300138474,0.945100009441376,6.0,1.0,3.33191919326782,-19.3875484466553,32.67,0.0,0.262808501720428,-3.23331522941589,0.620999991893768,0.0,0.0,0.0,0.0515683069825172,1.8042,8.10000038146973,0.049120869487524,-0.0287696048617363,20.656343460083,0.0,1.08925569057465,0.861083626747131,4.0,0.0263822972774506,0.0,128.089997291565,0.0,0.0,0.0,2.28571438789368,-0.0200254693627357,0.0,0.0320750139653683,1.33925569057465,-0.00309283542446792,1.37377345561981,0.661395192146301,0.0143443830311298,0.351452231407166,0.0,111.148948669434,0.0340115241706371,3.0,1.0,0.174535602331161,-59.0623397827148,2.9640781879425,3.0,0.0,-9.84998989105225,0.254208505153656,1.94080567359924,1.73418998718262,0.0333333350718021,5.0,1.25233697891235,0.893213987350464,0.0,6.86582660675049,0.0,0.690872430801392,44.6372985839844,1.0,2.0,32.6699981689453,1.34123075008392,0.119887880980968,0.393913358449936,90.0,0.273722231388092,71.2665176391602,4.7943811416626,0.0,0.5,0.116314873099327,37.8696098327637,0.338604807853699,0.0,0.050590954720974,3.66480255126953,0.102062076330185,0.0,-0.179927855730057,1.43737018108368,0.0589255653321743,234.029998779297,1.0,-0.0300070662051439,0.0,0.0,0.0992481783032417,40.64,0.589468955993652,0.0,11.4944448471069,15.9949178695679,11.2458248138428,0.2,1.0,11.0,0.0,-0.20147505402565,13.218207359314,0.801115274429321,18.0,0.337255388498306,1.89999997615814,12.3289251327515,8.1,1.0,11.8500003814697,8.16273975372314,4.0,6.0,0.402368932962418,0.528448641300201,1.0,2.28571428571429,1.89099407196045,0.0,3.78362226486206,0.0,6.08364343643188,0.0,3.09851837158203,3.04182171821594,0.117851130664349,0.252582848072052,1.0,2.03653573989868,9.0,1.0,20.186056137085,0.0,1.41711032390594,0.0,105.957778930664,2.0,0.569035589694977,174.428527832031,217.106735229492,0.0,0.0
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,1.01843369007111,359.751373291016,68.6900177001953,0.385034829378128,8.25598335266113,25.6953868865967,0.5,2.0,26.5859718322754,0.0,13.9892416000366,0.511464953422546,0.0,110.269058227539,326.882049560547,0.16666667163372,0.549318671226501,-1.28090000152588,5.0,2.0,3.3716356754303,-180.887100219727,124.22,3.0,0.385653704404831,-19.7498512268066,0.880999982357025,1.0,0.0,1.0,0.577361583709717,0.8105,13.4320983886719,0.0726941972970963,-0.307927548885345,26.490758895874,0.0,2.72668361663818,0.615985691547394,5.76000022888184,-0.0456277653574944,1.55034387111664,232.110995292664,0.946721136569977,0.069376029074192,2.0,3.48444437980652,0.116700418293476,0.907166600227356,0.0809129029512405,3.53570580482483,0.053083460777998,3.72042369842529,0.477418094873428,0.0591005310416222,0.783164143562317,0.0,240.051284790039,0.0559378191828728,7.0,3.0,0.340259999036789,-393.783874511719,4.42289352416992,6.0,0.0,-42.99462890625,0.211434304714203,3.04593586921692,2.18144369125366,0.0216940492391586,2.0,1.85359787940979,1.64070475101471,132.474212646484,11.2657842636108,0.0,1.13159239292145,32.3368988037109,1.0,3.0,124.220001220703,0.0,0.209901332855225,0.524005591869354,280.0,0.300253540277481,100.739128112793,8.26538372039795,0.0,0.0,0.238036543130875,165.254043579102,0.522581934928894,0.214076176285744,0.114852920174599,11.803337097168,0.411866188049316,0.0,-0.857251584529877,1.34446310997009,0.523541152477264,304.089996337891,0.71160900592804,-0.093597561120987,0.0,0.0,0.34438556432724,52.2612,0.57793003320694,1.0,22.3122978210449,15.9989347457886,21.7924003601074,0.166666666666667,1.0,20.0,0.333333343267441,-0.346941888332367,31.5041694641113,7.44848299026489,23.0,0.818957149982452,1.35000002384186,26.0607109069824,13.4320987654321,1.33748066425323,11.8999996185303,20.3727874755859,5.76,3.0,1.39516818523407,0.381498217582703,2.0,3.48444444444444,1.41923952102661,0.0,7.57446479797363,0.0,2.10257887840271,0.0,5.75431346893311,5.89347696304321,0.284517794847488,0.193634435534477,0.0,4.50595331192017,16.0,5.0,52.6179351806641,0.0,2.8917977809906,0.28839099407196,-20.7462844848633,3.0,1.75651609897614,753.535217285156,219.304992675781,2.0,0.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,257.881805419922,16.2483463287354,0.377397239208221,11.133002281189,13.6138782501221,0.5,1.0,21.6754951477051,0.0,25.3984832763672,5.20491981506348,0.0,25.4989261627197,392.221221923828,1.5,6.78556060791016,-0.761099994182587,0.0,0.0,6.42700004577637,-19.6278610229492,50.93,0.0,7.15731143951416,-1.05098533630371,0.759999990463257,0.0,0.0,6.0,0.229506134986877,0.622,6.50887584686279,0.162638619542122,-0.193208903074265,28.3915157318115,0.899999976158142,2.75547456741333,0.756511092185974,1.83673465251923,0.241666406393051,0.0,177.128000259399,0.0,0.0,0.0,0.87791496515274,-0.274789959192276,0.0,1.13841998577118,3.98138046264648,0.111579388380051,4.25974035263062,0.839780807495117,3.33132171630859,0.64642333984375,0.0,63.9172744750977,0.0341254360973835,4.0,0.0,2.00590062141418,-49.2004776000977,6.84053421020508,4.0,0.146969377994537,-2.63446855545044,0.326152205467224,7.56757068634033,3.49237489700317,1.16590058803558,0.0,7.19453144073486,0.579273223876953,6.71515417098999,8.34197425842285,0.0,5.42447853088379,50.7221984863281,1.0,3.0,50.9300003051758,0.0,0.157511442899704,2.27683997154236,86.0,0.0640329048037529,133.651321411133,3.49287271499634,0.433012694120407,0.0,0.804984450340271,102.878433227539,0.160219207406044,0.0,0.0,5.43107128143311,0.70710676908493,0.0,-0.123329132795334,1.39912950992584,2.00969266891479,515.049987792969,0.983167350292206,-0.00660373084247112,0.0,0.0,0.121969997882843,42.5706,0.51087474822998,3.0,23.8581314086914,31.9720726013184,25.9042739868164,0.230769230769231,3.0,18.0,0.0,-0.252056479454041,28.8933944702148,0.749266088008881,23.0,1.35672724246979,1.57000005245209,30.0129337310791,6.50887573964497,0.0,11.8999996185303,12.0,1.83673469387755,0.0,1.02923774719238,0.510857462882996,0.0,0.587695133149679,0.0,0.0,5.18884658813477,0.0,4.94815444946289,0.096225045621395,3.50498390197754,0.0,0.644337594509125,0.418650835752487,0.0,2.86602544784546,5.0,3.0,46.5673980712891,0.0,1.41421353816986,0.0168326441198587,271.101837158203,3.0,0.5,307.082275390625,335.019104003906,3.0,0.0
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,1.42817711830139,326.925537109375,54.965991973877,0.0833497941493988,10.5850076675415,19.0872554779053,0.5,4.0,28.2180824279785,0.0,15.0844488143921,0.790458083152771,0.0,123.667984008789,391.732574462891,0.0,1.01033639907837,0.318199992179871,10.0,2.0,3.45917582511902,-184.771926879883,145.57,3.0,0.884591519832611,-17.139123916626,1.28699994087219,1.0,0.0,1.0,0.401251345872879,2.8374,13.4320983886719,0.00360869779251516,-0.198841705918312,29.2555503845215,0.0,2.53411293029785,0.971990525722504,5.76000022888184,-0.0529475137591362,3.38654565811157,248.178997039795,0.512992799282074,0.0952579379081726,3.0,3.48444437980652,0.153337508440018,0.75394743680954,0.0902296081185341,3.46912670135498,-0.142097905278206,3.8432080745697,0.458056092262268,0.106034249067307,0.684380114078522,0.0,258.884368896484,0.0399569198489189,6.0,2.0,0.508303105831146,-386.798278808594,5.20046615600586,6.0,0.0,-35.878734588623,0.233011990785599,3.89977025985718,1.63435792922974,0.0410589650273323,2.0,2.48601484298706,0.101251237094402,85.9633026123047,18.2342166900635,0.0,1.76368987560272,26.1991996765137,1.0,3.0,145.570007324219,0.267261236906052,0.157428368926048,0.914164245128632,270.0,0.430069953203201,104.525352478027,16.5340576171875,0.0,1.34123075008392,0.570729970932007,156.170974731445,0.541943907737732,0.235702261328697,0.303587049245834,9.1179027557373,0.287457466125488,1.0,-0.809716582298279,1.15377998352051,0.464041620492935,353.089996337891,0.820045948028564,-0.0751079097390175,0.0,2.0,0.277969568967819,61.8308,0.61749792098999,0.0,27.6655807495117,31.9720726013184,24.6336917877197,0.166666666666667,0.0,20.0,1.65096366405487,-0.372283726930618,38.0750465393066,5.55426263809204,24.0,0.065801776945591,1.35000002384186,30.351749420166,13.4320987654321,0.504717230796814,11.9962921142578,31.4964447021484,5.76,3.0,1.44570577144623,0.452932268381119,2.0,3.48444444444444,1.2476292848587,0.0,7.64593553543091,0.0,1.0,0.0,5.50974941253662,3.71151256561279,0.25,0.0896313712000847,1.0,4.50890254974365,16.0,4.0,48.2304306030273,0.0,2.92683410644531,0.179954037070274,-40.0728569030762,3.0,2.2708842754364,713.723815917969,218.811508178711,2.0,0.0
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,1.12476408481598,521.055297851562,49.5789527893066,0.101082734763622,9.11202049255371,25.5564041137695,0.5,6.0,53.9656448364258,0.0,18.6121044158936,0.562836349010468,0.0,114.773658752441,489.030456542969,0.0,0.646886765956879,1.60720002651215,12.0,3.0,4.8484673500061,-173.979827880859,52.32,1.0,0.592703223228455,-13.2545309066772,3.10800004005432,0.0,0.0,1.0,0.295175641775131,3.139,15.3900003433228,0.00319955265149474,-0.192517504096031,40.865894317627,0.0,1.9326856136322,0.827004849910736,8.32320022583008,0.101118817925453,2.19251728057861,238.180994033813,0.0,0.0,1.0,5.11999988555908,-0.101462237536907,0.5,0.0598527938127518,2.90577626228333,0.0606726258993149,3.3189857006073,0.62299108505249,0.0484449155628681,0.944361984729767,0.0,208.016082763672,0.046318493783474,3.0,1.0,0.293393820524216,-315.321502685547,6.0038890838623,3.0,0.0,-24.0225467681885,0.202907934784889,3.99876475334167,2.76288533210754,0.0360843911767006,9.0,2.60123014450073,2.58309173583984,62.7233123779297,21.8156585693359,0.0,1.63279724121094,84.3436965942383,1.0,5.0,52.3199996948242,0.0,0.194654867053032,0.984897911548615,380.0,0.402615159749985,189.658569335938,18.9829730987549,0.0,0.0,0.393091142177582,287.494232177734,0.37700891494751,0.0,0.202849388122559,14.1008424758911,0.185395404696465,0.0,-0.57148951292038,1.23880040645599,0.203614637255669,883.030029296875,0.886320114135742,-0.0435385294258595,0.0,3.0,0.295127302408218,76.6129,0.609130918979645,1.0,20.9089260101318,15.9959239959717,21.1624603271484,0.25,0.0,24.0,0.0,-0.307794183492661,27.1031150817871,1.62378311157227,34.0,0.0698003470897675,2.89000010490417,26.4911079406738,15.39,0.0,11.8500003814697,22.2656688690186,8.3232,12.0,0.811611413955688,0.528586685657501,0.0,5.12,1.46307039260864,0.0,7.69137239456177,1.0,15.8097629547119,0.0,6.15531015396118,12.5101585388184,0.19245009124279,0.126646891236305,0.0,4.77952146530151,10.0,3.0,79.4421768188477,0.0,3.41786193847656,0.113679900765419,135.721603393555,5.0,1.73710739612579,836.376770019531,343.737701416016,0.0,1.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.34432190656662,149.266204833984,29.4612617492676,0.216244518756866,7.89644336700439,11.5401611328125,0.400000005960464,2.0,12.2518453598022,0.0,10.8244485855103,0.347062289714813,0.0,53.2990379333496,335.7783203125,0.0,0.409329682588577,-0.0983999967575073,6.0,2.0,3.60853624343872,-41.3916206359863,55.05,0.0,0.345112711191177,-6.20380306243896,2.23900008201599,0.0,0.0,0.0,0.21725906431675,2.1266,9.09090900421143,0.0310423951596022,-0.0755610838532448,20.4935512542725,0.0,1.48758697509766,0.82075822353363,4.13265323638916,-0.0506919026374817,1.0,146.080996513367,0.5,0.0,0.0,2.21453285217285,-0.027259599417448,0.5,0.0277777779847383,2.22699189186096,0.091019794344902,2.58764219284058,0.55523282289505,0.0237628296017647,0.431189507246017,0.0,153.966430664062,0.0333363898098469,3.0,2.0,0.160743087530136,-119.569137573242,3.02847790718079,1.0,0.0,-17.9211006164551,0.445908278226852,1.92895865440369,2.70563793182373,0.0259728021919727,4.0,1.28186655044556,0.00968256033957005,10.3947858810425,6.91675806045532,0.0,0.780607521533966,10.2016000747681,0.666666686534882,2.0,43.3699989318848,1.01626551151276,0.201315388083458,0.431488394737244,89.0,0.183339655399323,66.5367736816406,3.99640727043152,0.0,0.81649661064148,0.127702206373215,51.6719436645508,0.44476717710495,0.0,0.0480379872024059,3.99489331245422,0.0833333358168602,0.0,-0.345402747392654,1.14394283294678,0.107038088142872,214.039993286133,0.96997231245041,-0.0517691858112812,0.0,0.0,0.189124897122383,41.816,0.500692009925842,0.0,13.6833953857422,16.0169315338135,12.9373016357422,0.181818181818182,0.0,14.0,0.0,-0.371313691139221,16.4352073669434,4.63512086868286,18.0,0.214712738990784,1.78999996185303,16.8783874511719,9.09090909090909,0.0,11.9989995956421,14.5417680740356,4.13265306122449,6.0,0.636082768440247,0.427006334066391,0.0,2.21453287197232,0.493825614452362,0.0,4.36065673828125,0.0,3.96540641784668,0.0,3.34855341911316,4.29827976226807,0.20412415266037,0.391171395778656,1.0,2.62088251113892,10.0,0.0,21.490255355835,0.0,1.79927670955658,0.0300277099013329,38.2402267456055,2.0,0.702221035957336,268.835357666016,192.206665039062,0.0,1.0
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.396574229001999,113.354499816895,27.9659481048584,0.111107930541039,8.38725566864014,9.9925184249878,0.428571432828903,4.0,10.525465965271,0.0,10.4734487533569,0.422969400882721,0.0,49.7009239196777,289.612426757812,0.0,0.37721773982048,0.854900002479553,6.0,2.0,3.33049559593201,-29.7630977630615,32.67,0.0,0.314856290817261,-6.05416297912598,0.526000022888184,0.0,0.0,0.0,0.115254864096642,1.9433,9.09090900421143,0.0125792678445578,-0.0475583486258984,20.5465507507324,0.0,1.49750399589539,0.816325902938843,4.13265323638916,0.0221574641764164,0.333333343267441,147.087996482849,0.0,0.0,0.0,2.5,-0.023359015583992,0.0,0.0277777779847383,1.6887115240097,-0.023189190775156,1.85322630405426,0.561955571174622,0.0229216124862432,0.336523681879044,1.0,147.550720214844,0.0296655111014843,3.0,1.0,0.237529680132866,-88.3598556518555,3.06374406814575,3.0,0.0,-17.9734306335449,0.344434589147568,2.08167314529419,1.99841690063477,0.0333333350718021,4.0,1.32276964187622,0.730854034423828,47.2271690368652,7.04542303085327,0.0,0.703969180583954,44.7650985717773,0.75,2.0,32.6699981689453,1.15470051765442,0.205658629536629,0.409326761960983,113.0,0.277829885482788,63.7599868774414,4.95838022232056,0.0,0.63245552778244,0.162500277161598,38.1822853088379,0.438044458627701,0.0,0.048956498503685,3.36587595939636,0.0833333358168602,0.0,-0.262320280075073,1.24304437637329,0.131445854902267,214.039993286133,0.859793305397034,-0.0533590167760849,0.0,0.0,0.123638525605202,40.598,0.567859649658203,0.0,13.9964895248413,18.998405456543,12.8276100158691,0.181818181818182,1.0,13.0,0.0,-0.206320092082024,16.3817768096924,16.2666702270508,18.0,0.0886262655258179,1.78999996185303,15.4924955368042,9.09090909090909,1.0,11.8500003814697,9.7445249557495,4.13265306122449,6.0,0.6910440325737,0.564076840877533,1.0,2.5,1.55224478244781,0.0,4.40548419952393,0.0,3.30192732810974,0.0,3.509202003479,5.65685415267944,0.117851130664349,0.283647537231445,1.0,2.18823194503784,9.0,1.0,18.4490776062012,0.0,1.62847018241882,0.140206709504128,41.7381591796875,2.0,0.95981514453888,201.71435546875,189.288879394531,0.0,0.0
+InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,8.99185466766357,2620.06396484375,186.361328125,0.309356987476349,12.9101572036743,60.4715118408203,0.481481492519379,3.0,364.471466064453,0.0,54.0569686889648,4.51727199554443,0.0,846.555114746094,888.662353515625,0.0,5.56634616851807,-3.44420003890991,24.0,12.0,6.27501201629639,-4404.8095703125,397.28,0.0,6.85058641433716,-151.783309936523,-2.98799991607666,4.0,4.0,0.0,1.23233139514923,5.75040000000001,45.5253982543945,0.00873977039009333,-0.46342945098877,101.751029968262,0.0,13.3479280471802,0.907531678676605,17.40234375,0.0164154507219791,22.3068714141846,820.647989273071,8.25507259368896,0.0,6.0,10.3834991455078,-0.176460549235344,0.0,0.133306607604027,19.8298664093018,-0.164927661418915,29.8652935028076,0.417644292116165,0.261664479970932,2.17309355735779,0.0,702.136901855469,0.0501553639769554,16.0,10.0,2.72568845748901,-3653.3701171875,18.3541851043701,20.0,0.129261121153831,-125.889808654785,0.0580011978745461,14.9883308410645,4.07704019546509,0.50225442647934,12.0,10.0272760391235,11.8625135421753,317.021514892578,80.4299926757812,0.0,6.92884492874146,214.381393432617,0.928571403026581,9.0,385.959991455078,0.0,0.0571013428270817,4.94587659835815,2568.0,0.455427259206772,607.118530273438,75.650016784668,0.0,0.0,3.09932851791382,3158.96899414062,0.582355678081512,0.0,2.0746283531189,72.9095306396484,0.368499606847763,2.0,-3.03012275695801,1.26985156536102,0.840221405029297,4145.240234375,0.737060844898224,-0.104413613677025,0.0,0.0,0.315759271383286,195.8148,0.577880620956421,0.0,93.5135040283203,31.9753112792969,100.737205505371,0.147540983606557,0.0,104.0,1.29482793807983,-0.302792757749557,126.62434387207,1.14283680915833,80.0,0.702939689159393,2.33999991416931,136.310974121094,45.5253963988175,0.0,11.9989995956421,149.746063232422,17.40234375,26.0,8.41408634185791,0.382613986730576,2.0,10.3834990593926,0.011480906046927,0.0,27.8768310546875,2.0,14.0841579437256,1.15470051765442,20.5421104431152,38.9521408081055,2.30637145042419,0.050690546631813,0.0,17.1729431152344,56.0,20.0,661.707824707031,0.0,14.6905727386475,0.262939184904099,-198.589874267578,9.0,10.4820117950439,6273.43408203125,503.546997070312,0.0,0.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,103.925910949707,43.9683532714844,0.287396043539047,7.54611110687256,21.4764060974121,0.5,4.0,2.15700054168701,0.0,5.99282789230347,0.0,0.0,30.6790676116943,211.460205078125,0.0,0.0,0.552799999713898,0.0,0.0,5.29424524307251,-20.7999687194824,88.67,0.0,0.0,-6.02406740188599,0.0670000016689301,0.0,0.0,0.0,0.0638763979077339,-0.1903,4.0,0.00393096031621099,-0.043231438845396,9.52717208862305,0.0,0.0,0.850706696510315,1.33333337306976,0.0112932361662388,0.0,72.0920009613037,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.572322189807892,0.0,0.388026267290115,0.0,114.545867919922,0.0801860615611076,3.0,0.0,0.193649172782898,-77.6604614257812,1.20949554443359,3.0,0.0,-22.4919490814209,0.418331414461136,0.867046117782593,1.03287589550018,0.0,0.0,0.0,0.305587828159332,56.3719520568848,3.09703397750854,0.0,0.0,17.391300201416,1.0,0.0,88.6699981689453,0.0,0.278585582971573,0.0,9.0,0.246923118829727,41.0550003051758,2.05198359489441,0.0,0.0,0.0,27.8347015380859,0.427677810192108,0.0,0.0,5.75207233428955,0.0,0.0,-0.28995943069458,1.49249172210693,0.0,37.0299987792969,0.789525091648102,-0.0839777737855911,0.0,0.0,0.169874057173729,20.9001,0.611800789833069,0.0,10.847728729248,31.972677230835,5.00215578079224,0.0,0.0,0.0,0.0,-0.284092932939529,7.58691644668579,14.6741647720337,8.0,0.0121743176132441,1.24000000953674,0.0,4.0,0.0,11.9993934631348,0.0,1.33333333333333,0.0,0.577350258827209,0.593294978141785,0.0,0.0,11.1671447753906,0.0,1.73205077648163,1.0,0.0,0.0,0.0,0.0,0.0,0.333504885435104,0.0,0.0,3.0,2.0,5.27983713150024,0.0,0.0,0.210474923253059,38.7404174804688,0.0,0.0,181.586380004883,153.286285400391,0.0,0.0
+InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,8.49704551696777,2091.02856445312,70.9619216918945,0.30135914683342,12.2737798690796,27.8146114349365,0.5,4.0,185.632537841797,0.0,53.4906578063965,5.40085411071777,5.0,250.680679321289,757.265808105469,0.522757947444916,8.13368034362793,-1.78890001773834,10.0,3.0,5.73564863204956,-882.354675292969,122.9,4.0,11.3020391464233,-37.9349098205566,3.38199996948242,2.0,0.0,7.0,0.999346673488617,4.06100000000001,31.5918369293213,0.089568018913269,-0.656767308712006,93.5513381958008,0.0,11.4404754638672,0.937373518943787,11.3126106262207,0.185972929000854,21.7924346923828,614.28598690033,1.11716175079346,0.150193259119987,3.0,4.74542760848999,0.133059337735176,1.20855021476746,0.379350036382675,20.5324516296387,-0.373438566923141,33.6445198059082,0.675697505474091,0.698858499526978,2.3783438205719,0.0,285.125183105469,0.0316364467144012,8.0,2.0,2.64480781555176,-1003.59356689453,16.4820861816406,8.0,0.0499225407838821,-43.1473121643066,0.0998104065656662,14.5164222717285,4.88744592666626,0.67340749502182,6.0,10.773530960083,3.20016312599182,121.929382324219,30.2816772460938,1.52091085910797,8.57826042175293,162.10270690918,1.0,5.0,,6.61270570755005,0.0746941119432449,6.48230361938477,1223.0,0.311774402856827,522.303527832031,22.6819629669189,0.0,11.9409484863281,4.60460233688354,1838.42224121094,0.324302464723587,0.255344122648239,3.04523873329163,24.4544715881348,0.824619114398956,1.0,-1.14149117469788,1.23570513725281,1.92423570156097,5590.10986328125,0.861317038536072,-0.0490759201347828,0.0,3.0,0.285049259662628,160.3826,0.472302496433258,4.0,91.9303741455078,78.9183349609375,58.8056373596191,0.102040816326531,2.0,92.0,0.125,-0.351846218109131,100.655982971191,2.2285099029541,80.0,2.71226978302002,3.76999998092651,121.302955627441,31.5918367346939,1.01408660411835,11.9942388534546,128.101608276367,11.3126101586284,7.0,4.4553074836731,0.46204349398613,1.0,4.74542758279783,0.0,6.0,20.5013065338135,0.0,7.6308388710022,0.201184466481209,18.2210941314697,28.9527835845947,1.82215714454651,0.161399438977242,5.0,16.7177753448486,18.0,9.0,516.587951660156,0.0,14.5919456481934,0.138682946562767,308.944854736328,5.0,11.1564846038818,3094.6220703125,594.070007324219,5.0,1.0
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.848921060562134,216.746002197266,41.6548156738281,0.406623691320419,9.28291416168213,14.9134149551392,0.428571432828903,3.0,14.9821300506592,1.0,14.8576555252075,0.440346926450729,1.0,79.8467636108398,375.859527587891,0.0,0.597615480422974,0.389899998903275,10.0,2.0,3.41803908348083,-81.1137847900391,100.09,1.0,0.494655221700668,-10.9297180175781,1.74300003051758,0.0,0.0,1.0,0.292477875947952,2.8345,9.55102062225342,0.114850655198097,-0.1414924710989,25.160343170166,0.0,1.93999695777893,0.906242251396179,4.02216053009033,-0.0745581761002541,1.65096366405487,192.154997825623,0.5,0.125307783484459,0.0,2.08333325386047,0.140568628907204,0.666666686534882,0.0778684094548225,2.45438528060913,-0.0615615732967854,2.66758871078491,0.522022187709808,0.0824442580342293,0.530305743217468,0.0,195.358596801758,0.0364881902933121,3.0,2.0,0.213447719812393,-198.458587646484,4.34238147735596,3.0,0.0,-26.7414016723633,0.29363676905632,2.9873628616333,1.28646373748779,0.0239986199885607,2.0,2.04299592971802,0.152022004127502,32.8594245910645,8.36440563201904,0.0,1.43887102603912,12.2983999252319,0.75,2.0,100.089996337891,0.0,0.231196448206902,0.649422585964203,152.0,0.298510372638702,87.2044143676758,6.11728429794312,0.0,0.0,0.391107171773911,88.5881958007812,0.477977842092514,0.262188702821732,0.201531767845154,6.0953950881958,0.219416096806526,1.0,-0.48556250333786,1.35987997055054,0.389442652463913,328.059997558594,0.919603884220123,-0.0654273629188538,0.0,0.0,0.277896583080292,48.638,0.499657303094864,2.0,22.1711368560791,31.9720726013184,19.6092414855957,0.142857142857143,0.0,14.0,0.0,-0.332719027996063,26.2702007293701,3.51986503601074,21.0,0.9606574177742,1.57000005245209,19.2670211791992,9.55102040816327,0.200000002980232,11.9885187149048,19.3852005004883,4.02216066481994,3.0,0.833333313465118,0.453599065542221,0.0,2.08333333333333,1.87587070465088,1.0,5.62176561355591,0.0,2.14426136016846,0.0,4.52305269241333,5.8319354057312,0.25,0.153802171349525,0.0,3.51516914367676,8.0,1.0,30.906587600708,0.0,2.05578207969666,0.0803961306810379,18.0017509460449,2.0,1.59731233119965,415.20458984375,213.3603515625,2.0,0.0
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0680413842201233,173.78401184082,62.0078735351562,0.16734117269516,6.86338949203491,25.2117900848389,0.400000005960464,2.0,4.65111970901489,0.0,7.17562103271484,0.259228616952896,0.0,57.3721046447754,193.864791870117,0.0,0.261830419301987,-0.648500025272369,0.0,0.0,3.16333985328674,-55.8017501831055,82.33,1.0,0.138123199343681,-12.6939182281494,-0.976999998092651,1.0,0.0,1.0,0.343413174152374,-0.5666,7.11111116409302,0.0308467857539654,-0.219208955764771,12.9863786697388,0.0,1.35015892982483,0.488107442855835,2.72222232818604,0.187467262148857,0.5,126.05099773407,0.696238338947296,0.0353553406894207,2.0,1.4693877696991,-0.225979670882225,0.0,0.0460565350949764,2.03815960884094,0.0636641085147858,1.85018289089203,0.517927169799805,0.0264359842985868,0.503750801086426,0.0,166.305541992188,0.0730818659067154,6.0,2.0,0.182246178388596,-161.753524780273,2.15090656280518,6.0,0.0,-36.796085357666,0.356599539518356,1.44990408420563,1.53529667854309,0.0129099441692233,0.0,0.835255920886993,0.420552253723145,151.115341186523,4.33285188674927,0.0,0.468852669000626,26.4381008148193,0.666666686534882,1.0,82.3300018310547,0.0,0.356762915849686,0.151495426893234,66.0,0.211110949516296,61.6391792297363,2.66390061378479,0.0,0.0,0.0234473999589682,59.9520301818848,0.482072830200195,0.096225045621395,0.00263523147441447,8.69756698608398,0.260491460561752,0.0,-0.468877822160721,1.13353335857391,0.300349175930023,72.0599975585938,0.561959266662598,-0.106661461293697,0.0,0.0,0.413482546806335,22.9322,0.482563495635986,1.0,12.4033708572388,16.0061416625977,11.2423791885376,0.111111111111111,1.0,9.0,0.333333343267441,-0.346874892711639,15.5706853866577,13.3748598098755,12.0,0.133654549717903,1.12999999523163,12.2935647964478,7.11111111111111,1.41421353816986,11.9888429641724,7.98796224594116,2.72222222222222,0.0,0.6910440325737,0.48362872004509,2.0,1.46938775510204,14.5519676208496,0.0,3.72218799591064,0.0,0.0,0.0,2.80838751792908,1.41421353816986,0.117851130664349,0.354338616132736,0.0,2.24152088165283,8.0,4.0,9.53060245513916,0.0,1.13403356075287,0.43804070353508,12.3690395355225,1.0,0.300349175930023,335.537536621094,178.674575805664,1.0,0.0
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.654647946357727,163.347152709961,15.9746198654175,0.518154442310333,7.60989952087402,9.87226390838623,0.333333343267441,2.0,9.9902629852295,0.0,16.9228973388672,0.182246178388596,0.0,17.9585285186768,360.121429443359,0.0,0.207735031843185,-1.53059995174408,0.0,0.0,3.34996628761292,-9.45509052276611,32.67,0.0,0.182246178388596,-2.19758915901184,1.74500000476837,0.0,0.0,2.0,0.0583857260644436,1.8718,8.10000038146973,0.216658115386963,-0.0322740711271763,24.6571025848389,0.0,0.492799282073975,0.399571418762207,4.76033067703247,0.0289620198309422,0.0,128.089997291565,0.0,0.0,0.0,3.11111116409302,-0.0211227033287287,0.0,0.0,0.594861328601837,-0.00434265425428748,0.492799282073975,0.861524522304535,0.0,0.453589081764221,0.0,49.8679809570312,0.02741370908916,3.0,1.0,0.100000001490116,-26.2552852630615,4.01502990722656,3.0,0.0,-6.10235595703125,0.309441804885864,2.80307960510254,2.10051965713501,0.0,0.0,1.94792556762695,2.34273624420166,0.0,5.56206846237183,0.0,1.31241810321808,32.6394996643066,0.5,1.0,32.6699981689453,0.0,0.0853937044739723,0.882076680660248,92.0,0.0542682893574238,111.728912353516,2.25648140907288,0.0,0.0,0.591235756874084,58.8248100280762,0.138475462794304,0.0,0.39509528875351,3.55521368980408,0.0,0.0,-0.0729067549109459,1.56097555160522,0.0,486.029998779297,1.0,-0.0169452726840973,0.0,0.0,0.097317636013031,38.2332,0.522942900657654,7.0,11.4944448471069,15.9949178695679,11.2458248138428,0.1,1.0,12.0,0.0,-0.1629988104105,12.218207359314,0.10936576128006,24.0,1.20506715774536,1.89999997615814,13.3289251327515,8.1,1.0,11.8999996185303,9.16273975372314,4.7603305785124,0.0,0.20412415266037,0.519878208637238,1.0,3.11111111111111,1.51315593719482,5.0,3.61939096450806,0.0,10.324803352356,0.0,2.80209517478943,0.0,0.0,0.377650827169418,0.0,1.94894134998322,3.0,1.0,21.2640895843506,0.0,1.35517168045044,0.0,260.385467529297,1.0,0.942031562328339,189.602432250977,310.253448486328,1.0,0.0
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,57.0671997070312,40.8993835449219,0.485581278800964,3.64201831817627,8.39921569824219,0.333333343267441,6.0,1.66169106960297,0.0,6.99841403961182,0.0572702661156654,0.0,43.7393341064453,206.530532836914,0.0,0.00721537554636598,1.58940005302429,0.0,0.0,2.44442057609558,-32.5621948242188,0.0,0.0,0.0,-8.15593242645264,2.26300001144409,0.0,0.0,2.0,0.407212108373642,1.5182,6.0,0.20616452395916,-0.154796242713928,7.08158588409424,0.0,1.06066012382507,0.503897547721863,1.63265311717987,-0.161664739251137,0.0,100.013996124268,0.0,0.0,0.0,5.33333349227905,0.112854935228825,0.0,0.0,0.353553384542465,0.0,0.0,0.305461883544922,0.0,0.227404221892357,4.0,174.294677734375,0.0334696136415005,0.0,0.0,0.178520336747169,-129.755447387695,1.1877613067627,0.0,0.0190900880843401,-32.5001678466797,0.322975814342499,0.748808205127716,0.551929354667664,0.0,0.0,0.151522874832153,2.52619242668152,44.4199600219727,2.37712454795837,0.0,0.0,12.0193004608154,0.5,1.0,0.0,0.0,0.560049712657928,0.0,24.0,0.171238914132118,19.2368125915527,1.33511650562286,0.0,0.0,0.0,14.3210420608521,0.694538116455078,0.0,0.0,2.10778737068176,0.0,0.0,-0.517055988311768,1.92807650566101,0.0,19.0400009155273,0.822993159294128,-0.129508286714554,0.0,2.0,0.436948537826538,12.03,0.900659024715424,1.0,12.0081768035889,19.0020332336426,7.32714033126831,0.2,0.0,3.0,0.0,-0.240485608577728,13.83327293396,14.3465728759766,8.0,0.490078747272491,1.24000000953674,7.50613260269165,6.0,0.0,11.9978256225586,0.0,1.63265306122449,0.0,1.56066012382507,0.541836142539978,0.0,5.33333333333333,0.0,0.0,2.91421365737915,0.0,0.0,0.353553384542465,1.06066012382507,0.0,0.0,0.232183590531349,0.0,0.0,0.0,0.0,4.39995002746582,0.0,0.0,0.177006870508194,-97.6388702392578,1.0,0.0,186.822662353516,76.6558074951172,0.0,0.0
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,1.51360106468201,625.717529296875,48.9029006958008,0.450294077396393,9.92890167236328,29.392972946167,0.454545468091965,2.0,52.190990447998,0.0,21.756519317627,0.752023577690125,0.0,75.8011627197266,527.676391601562,0.0,0.850901424884796,0.689499974250793,12.0,5.0,4.87375020980835,-106.412071228027,44.48,0.0,0.858596801757812,-11.258695602417,2.06800007820129,0.0,0.0,0.0,0.316135227680206,3.4564,15.3900003433228,0.130086913704872,-0.174412310123444,42.1994819641113,0.0,2.27757239341736,0.679705321788788,7.69526624679565,0.00921253487467766,2.779865026474,238.180994033813,0.0,0.0,0.0,4.5,-0.00545046851038933,0.0,0.0518340393900871,3.03219175338745,-0.0432386286556721,3.80089616775513,0.772379696369171,0.0656057596206665,1.08429110050201,0.0,131.354034423828,0.0509343855082989,3.0,0.0,0.402750372886658,-184.398956298828,5.98350477218628,3.0,0.0,-19.5099277496338,0.248343825340271,4.10788059234619,3.70234704017639,0.0196418557316065,7.0,2.82867765426636,0.475410252809525,49.398853302002,13.7844562530518,0.142857149243355,1.76278209686279,86.6268005371094,0.833333313465118,4.0,44.4799995422363,3.31477332115173,0.0884008780121803,1.17620265483856,339.0,0.200993403792381,257.214691162109,8.28893184661865,0.0,2.15939807891846,0.594694674015045,361.086120605469,0.227620288729668,0.0,0.31417578458786,16.9619579315186,0.151374712586403,0.0,-0.319540560245514,1.30713403224945,0.286596477031708,1027.03002929688,0.914397895336151,-0.0338082909584045,0.200000002980232,2.0,0.102096647024155,79.3284,0.481361627578735,0.0,20.9089260101318,15.9959239959717,21.4945526123047,0.2,0.0,26.0,0.0,-0.349384069442749,27.660737991333,4.73153591156006,36.0,1.793177485466,2.89000010490417,27.9928302764893,15.39,0.0,11.8500003814697,21.4945526123047,7.69526627218935,12.0,1.03025674819946,0.375478267669678,0.0,4.5,2.62247085571289,0.0,7.71898174285889,1.0,10.7442169189453,0.0,6.43131732940674,15.9827899932861,0.0833333358168602,0.268588542938232,2.0,4.75330495834351,17.0,1.0,121.005378723145,0.0,3.89058780670166,0.0856020972132683,314.3671875,4.0,2.49775695800781,810.116516113281,445.721221923828,0.0,2.0
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,2.42994666099548,366.01904296875,50.3174667358398,0.282237976789474,10.663480758667,17.5677356719971,0.5,0.0,29.9706611633301,0.0,13.2812767028809,1.38155233860016,0.0,91.8642959594727,384.092041015625,0.0,1.8607474565506,0.746500015258789,12.0,6.0,5.59734344482422,-117.320091247559,60.16,0.0,2.42774963378906,-15.6727361679077,0.479000002145767,0.0,0.0,1.0,0.26698899269104,2.3526,13.0050001144409,0.0158297754824162,-0.0760945007205009,36.4387245178223,0.0,3.985595703125,0.765784978866577,4.83555555343628,0.00300748273730278,13.8563365936279,226.169994354248,0.200000002980232,0.0,2.0,1.98347103595734,-0.0419346615672112,0.0,0.0642361119389534,6.73738718032837,-0.118898771703243,10.8864765167236,0.598881602287292,0.129106134176254,0.764833033084869,0.0,191.959518432617,0.0367095209658146,3.0,2.0,0.597574770450592,-245.151931762695,5.68495750427246,3.0,0.0,-32.7497329711914,0.236165687441826,4.42252826690674,2.80586338043213,0.155536323785782,6.0,3.35151839256287,0.557262241840363,94.4687042236328,12.7824401855469,0.0,2.3164176940918,75.5550003051758,1.0,0.0,60.1599998474121,1.22054314613342,0.153319329023361,1.65098083019257,237.0,0.323495775461197,137.15608215332,9.7742338180542,0.0,2.41710042953491,0.93836784362793,175.162353515625,0.40111842751503,0.0,0.546919941902161,8.40722846984863,0.175925925374031,0.0,-0.512269198894501,1.34799027442932,0.445511013269424,655.030029296875,0.802598297595978,-0.0684338063001633,0.0,0.0,0.19644983112812,68.8984,0.549610257148743,0.0,19.9089260101318,15.9959230422974,20.8303699493408,0.0,0.0,35.0,0.0,-0.33505579829216,31.660737991333,6.94869804382324,29.0,0.20234315097332,2.77999997138977,38.321475982666,13.005,0.0,11.9933423995972,34.3729400634766,4.83555555555556,9.0,1.33241188526154,0.516142010688782,0.0,1.98347107438017,0.829330027103424,0.0,7.98535537719727,1.0,5.15518665313721,0.0,7.46243953704834,15.9953508377075,0.601001560688019,0.219509214162827,1.0,6.25888252258301,17.0,3.0,48.3023948669434,0.0,5.26281070709229,0.197401702404022,94.6416931152344,0.0,3.4858717918396,611.171020507812,286.601226806641,0.0,0.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,1.07964336872101,108.595703125,34.4617080688477,0.530432462692261,10.1340761184692,10.6270503997803,0.428571432828903,0.0,18.0128364562988,0.0,9.58565616607666,0.779208600521088,0.0,113.369987487793,429.910522460938,0.0,0.995973110198975,3.15300011634827,12.0,4.0,6.30665922164917,-74.0743637084961,0.0,0.0,1.15062117576599,-10.2467699050903,2.96199989318848,0.0,0.0,0.0,0.0506796278059483,4.6604,10.5155553817749,1.26604425076948e-06,-0.0164571460336447,30.8143444061279,0.0,1.64113855361938,0.726386487483978,4.67999982833862,-0.0081827798858285,2.52506470680237,215.037994384766,0.0,0.0,0.0,2.75,-2.13390758290188e-05,0.0,0.0555555559694767,2.49206042289734,0.00299776485189795,3.3854022026062,0.386602580547333,0.0907718539237976,0.252600699663162,0.0,263.705993652344,0.0247192140668631,0.0,0.0,0.544631123542786,-172.301803588867,5.02662801742554,0.0,0.0,-23.8346576690674,0.199553295969963,3.89356637001038,2.43384695053101,0.0277777779847383,8.0,2.45276260375977,9.94140911102295,0.0,9.83478164672852,0.0,1.7166610956192,68.9038009643555,0.75,1.0,0.0,0.0,0.11203046143055,1.14081823825836,166.0,0.314393997192383,71.4530715942383,7.40092277526855,0.0,0.0,0.560696184635162,46.6864356994629,0.613397419452667,0.0,0.304798096418381,4.56868076324463,0.16666667163372,0.0,-0.400785267353058,1.6270512342453,0.262891709804535,347.019989013672,1.0,-0.0554409734904766,0.0,0.0,0.121443696320057,61.898,0.561623275279999,0.0,29.4255065917969,34.970157623291,18.9034748077393,0.0666666666666667,0.0,18.0,0.0,-0.178489103913307,27.8069496154785,14.2301387786865,22.0,1.24512689581024e-05,2.55999994277954,25.8069496154785,10.5155555555556,0.0,11.9985237121582,21.8069496154785,4.68,10.0,0.910683631896973,0.534995496273041,0.0,2.75,0.570759534835815,0.0,6.06371450424194,0.0,9.63434886932373,0.0,4.62058019638062,13.6529321670532,0.0833333358168602,0.247473403811455,0.0,3.81836342811584,12.0,0.0,27.8478412628174,2.0,3.00894069671631,0.0,-97.5014877319336,1.0,1.68282890319824,280.897521972656,166.204513549805,0.0,0.0
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,173.638305664062,21.3045406341553,0.562934100627899,8.0707540512085,8.69134140014648,0.5,8.0,9.33606719970703,0.0,17.1496906280518,0.51015317440033,0.0,18.8965110778809,289.351226806641,0.0,0.55579674243927,0.0804999992251396,0.0,0.0,4.32838153839111,-11.9146718978882,20.31,1.0,0.0912870913743973,-4.19086885452271,0.698000013828278,0.0,0.0,5.0,0.195098370313644,0.8747,8.0,0.146522060036659,-0.119906604290009,21.1303081512451,0.0,1.13807117938995,0.788647055625916,3.9375,0.0476569049060345,0.0,102.071997642517,0.0,0.0,1.0,2.8125,-0.0183780789375305,0.0,0.0,1.30473780632019,-0.00692140683531761,0.333333343267441,0.828831434249878,0.0,0.522596776485443,0.0,56.8725624084473,0.026158208027482,2.0,1.0,0.203090488910675,-35.8594207763672,2.97440004348755,2.0,0.0,-12.6131992340088,0.445871531963348,1.6913081407547,1.79344749450684,0.0456435456871986,0.0,1.20876860618591,0.00648025004193187,42.9093627929688,5.62014770507812,0.75,0.668933987617493,32.8469009399414,1.0,3.0,20.3099994659424,2.88449907302856,0.315970867872238,0.0,43.0,0.150775671005249,91.5005874633789,3.00322437286377,0.0,1.44224953651428,0.0,57.6931610107422,0.171168550848961,0.0,0.0,2.88779020309448,0.0,0.0,-0.107925593852997,1.51829218864441,0.0,344.019989013672,0.870856285095215,-0.0379617661237717,0.0,2.0,0.278118669986725,33.602,0.50624030828476,2.0,9.13445663452148,16.0059261322021,7.83064794540405,0.428571428571429,1.0,8.0,0.0,-0.359999865293503,9.38411331176758,16.9390182495117,21.0,0.823475539684296,1.89999997615814,8.66418361663818,8.0,0.0,11.9886980056763,5.66418409347534,3.9375,0.0,0.5,0.449117839336395,0.0,2.8125,1.19242298603058,0.0,2.8205931186676,0.0,0.5,0.0,1.99156379699707,1.0,0.16666667163372,0.31911039352417,3.0,1.23148417472839,3.0,2.0,19.3915576934814,0.0,0.0,0.129143700003624,218.51545715332,3.0,0.0,209.49772644043,275.388031005859,0.0,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,129.807067871094,49.717945098877,0.414571613073349,5.54275465011597,22.6488018035889,0.5,5.0,2.14856219291687,0.0,5.33082818984985,0.0,0.0,22.9333782196045,150.512130737305,0.0,0.0,-0.468600004911423,0.0,0.0,3.27396249771118,-15.2783937454224,37.3,2.0,0.0,-7.51142740249634,-0.0439999997615814,1.0,0.0,0.0,0.203314870595932,0.257,5.0,2.66947997040745e-09,-0.0672179237008095,9.55117225646973,0.0,0.0,0.699970722198486,4.0,0.00201055174693465,0.0,68.0309982299805,0.25,0.0,0.0,4.0,-0.0898998230695724,0.0,0.0,0.0,0.0534497611224651,0.0,0.702167451381683,0.0,0.4677894115448,0.0,82.6456680297852,0.0816201269626617,2.0,1.0,0.0,-55.0591850280762,1.16056776046753,2.0,0.0,-27.0691452026367,0.552758157253265,0.477604061365128,0.768805027008057,0.0,0.0,0.164633721113205,0.219585955142975,126.978248596191,3.56348252296448,0.0,0.0351364202797413,18.0569000244141,1.0,1.0,37.2999992370605,0.0,0.325980395078659,0.0,24.0,0.338190913200378,54.0675354003906,2.79467725753784,0.0,0.0,0.0,36.0202140808105,0.297832548618317,0.0,0.0,6.28482437133789,0.0,0.0,-0.198418349027634,1.37498533725739,0.0,44.0200004577637,0.542404890060425,-0.0975498482584953,0.0,3.0,0.228288814425468,17.8328,0.549259543418884,0.0,6.54893827438354,16.0060234069824,4.66418409347534,0.25,0.0,2.0,0.0,-0.381784737110138,3.66418385505676,19.220890045166,9.0,9.51264489401638e-09,1.57000005245209,2.66418385505676,5.0,0.0,11.9888439178467,1.77446901798248,4.0,1.0,0.0,0.411154180765152,0.0,4.0,14.4515542984009,0.0,1.35355341434479,0.0,2.38110160827637,0.0,0.70710676908493,0.0,0.0,0.215745434165001,0.0,0.353553384542465,5.0,2.0,5.71204471588135,0.0,0.0,0.457595139741898,112.19905090332,1.0,0.0,184.866256713867,194.844711303711,0.0,0.0
+InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.870627224445343,233.454772949219,28.83371925354,0.46156433224678,9.53282070159912,14.0543622970581,0.428571432828903,2.0,16.1165065765381,0.0,14.9632768630981,0.674624979496002,1.0,45.7667350769043,402.165130615234,0.0,0.988320231437683,-1.20560002326965,6.0,1.0,3.50734829902649,-33.1115646362305,45.56,2.0,0.893050968647003,-6.34464168548584,0.165000006556511,0.0,0.0,1.0,0.138038620352745,1.8378,9.55102062225342,0.129186406731606,-0.0739396959543228,27.2767238616943,0.0,1.42949759960175,0.795017421245575,4.48148155212402,0.0434379726648331,1.0,166.118996620178,0.0,0.0912870913743973,0.0,2.08333325386047,-0.054858572781086,0.0,0.111313574016094,2.47093868255615,0.0428104661405087,2.85722470283508,0.75165992975235,0.10412809252739,0.543814957141876,0.0,106.61009979248,0.03273855894804,4.0,1.0,0.26916179060936,-77.1308517456055,4.41433906555176,4.0,0.0,-14.7793560028076,0.364450335502625,3.18910694122314,1.59444856643677,0.0592965446412563,4.0,2.39860916137695,1.45347130298615,27.1256885528564,8.10972595214844,0.0,1.76104366779327,48.7565994262695,0.75,2.0,45.560001373291,0.0,0.115846320986748,0.931074023246765,150.0,0.255653113126755,138.523864746094,5.46761083602905,0.0,0.0,0.457889795303345,100.219985961914,0.248340055346489,0.117851130664349,0.234466820955276,6.03340864181519,0.253436774015427,0.0,-0.179670393466949,1.38668215274811,0.286596477031708,469.040008544922,0.936812818050385,-0.0344273746013641,0.0,0.0,0.0949476137757301,46.4932,0.504948198795319,3.0,14.8544330596924,15.9949188232422,15.5781946182251,0.142857142857143,1.0,16.0,0.200000002980232,-0.326466113328934,19.7167625427246,9.88596630096436,24.0,1.04766643047333,2.00999999046326,17.8274803161621,9.55102040816327,1.0,11.9884614944458,16.0210056304932,4.48148148148148,2.0,0.469416111707687,0.420169621706009,1.0,2.08333333333333,1.24293756484985,3.0,5.1611762046814,0.0,7.57547664642334,0.0,4.49757766723633,6.88320255279541,0.136082768440247,0.196609422564507,0.0,3.75531578063965,6.0,2.0,33.3596038818359,0.0,2.58075833320618,0.0631872117519379,216.070602416992,2.0,1.39961671829224,310.585632324219,322.680694580078,2.0,0.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,156.321197509766,37.7131385803223,0.470403611660004,7.2362585067749,13.1398954391479,0.5,10.0,8.19719886779785,0.0,7.68003511428833,0.265360414981842,0.0,59.4193267822266,323.202056884766,0.333333343267441,0.147634759545326,-0.913600027561188,0.0,0.0,3.15979909896851,-49.8248748779297,114.37,0.0,0.0991049334406853,-8.70349884033203,-0.790000021457672,0.0,0.0,0.0,0.157858401536942,-0.1611,10.0,0.183515906333923,-0.0916610360145569,14.7599649429321,0.0,1.41222512722015,0.658083200454712,4.76033067703247,0.103301033377647,0.0,142.053997993469,0.721124768257141,0.0,1.0,4.48000001907349,-0.145895257592201,0.0,0.0,1.54151904582977,0.080022431910038,1.48079812526703,0.52634197473526,0.0,0.441353410482407,0.0,167.763046264648,0.0370988547801971,7.0,3.0,0.193169504404068,-140.67431640625,2.14214968681335,5.0,0.0,-24.5732421875,0.328821033239365,1.32277643680573,1.58434104919434,0.025000000372529,0.0,0.643270075321198,0.834664940834045,30.9839572906494,5.17509174346924,0.0,0.199653878808022,14.2807998657227,1.0,4.0,102.690002441406,0.0,0.231578692793846,0.0682109594345093,81.0,0.132752493023872,66.0284042358398,2.6410391330719,0.0,0.5,0.00745355989784002,55.3667831420898,0.473658055067062,0.0,0.0,4.65396738052368,0.0,1.0,-0.397176384925842,1.3908269405365,0.0,106.080001831055,0.91252064704895,-0.0693794786930084,0.0,0.0,0.237160116434097,33.5824,0.488008797168732,0.0,14.1233472824097,16.0169334411621,12.0451154708862,0.444444444444444,1.0,10.0,0.333333343267441,-0.275765091180801,15.0133867263794,10.1881771087646,15.0,0.949711680412292,0.800000011920929,13.1006908416748,10.0,2.37841415405273,11.9989995956421,11.8469696044922,4.7603305785124,0.0,0.879652798175812,0.432414561510086,1.0,4.48,0.218485131859779,0.0,3.99236512184143,0.0,0.0,0.0,2.45854473114014,0.0,0.16666667163372,0.306147426366806,1.0,1.37824678421021,9.0,3.0,17.3461761474609,0.0,0.560840666294098,0.0874793380498886,18.6599063873291,4.0,0.19245009124279,296.995513916016,186.422958374023,0.0,0.0
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,1.9376163482666,483.883758544922,37.2047309875488,0.41141602396965,10.0911874771118,22.7002296447754,0.428571432828903,0.0,20.3524570465088,0.0,22.977725982666,1.14936113357544,3.0,30.5957660675049,403.881256103516,0.0,1.88137233257294,-1.77540004253387,15.0,0.0,5.55966711044312,-38.5630531311035,56.94,1.0,2.49494576454163,-6.55100250244141,0.861999988555908,0.0,0.0,3.0,0.229221642017365,1.2951,9.2421875,0.0964590460062027,-0.166599407792091,34.0022735595703,0.0,2.1363730430603,0.632970452308655,3.53875231742859,0.0858691334724426,2.80396580696106,176.137996673584,0.0,0.0430331490933895,1.0,1.546875,-0.0481136068701744,0.0,0.219020053744316,3.67258810997009,0.00713324500247836,5.36710071563721,0.850013792514801,0.315344512462616,1.07136154174805,0.0,67.7417373657227,0.0502603240311146,2.0,0.0,0.47747141122818,-85.3820190429688,5.70203447341919,3.0,0.0,-14.5045003890991,0.234623789787292,4.62896919250488,2.17667031288147,0.0940491408109665,0.0,3.7165515422821,3.15204524993896,47.771842956543,9.0932445526123,0.0,3.01035833358765,45.557300567627,0.75,0.0,53.7000007629395,0.0,0.149167090654373,2.3822820186615,166.0,0.248126536607742,173.394760131836,6.03944873809814,0.0,0.0,1.39094066619873,218.547592163086,0.149986207485199,0.078567422926426,0.935019969940186,10.2526292800903,0.37359693646431,2.0,-0.18904335796833,1.5227313041687,0.648104131221771,974.039978027344,0.894228875637054,-0.0321142487227917,0.0,0.0,0.109640255570412,52.9034,0.579231023788452,6.0,15.4399518966675,14.0089263916016,17.3294811248779,0.0,1.0,21.0,0.333333343267441,-0.296101897954941,25.5756320953369,1.8588547706604,32.0,0.877125680446625,2.11999988555908,23.1880264282227,9.2421875,1.0,11.9944229125977,16.3570995330811,3.53875236294896,0.0,0.894173979759216,0.532084286212921,0.0,1.546875,6.06188249588013,6.0,6.28625202178955,0.0,5.41658639907837,0.0,5.43360376358032,8.9062271118164,0.191638320684433,0.239372238516808,0.0,4.78612565994263,3.0,4.0,40.9762992858887,0.0,4.15251350402832,0.105771094560623,316.169616699219,0.0,2.7225456237793,569.265747070312,383.911346435547,3.0,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,120.390640258789,34.1717338562012,0.278969526290894,8.33563137054443,16.3922786712646,0.400000005960464,0.0,6.31680250167847,,6.31924200057983,0.329329013824463,0.0,51.0590896606445,328.918426513672,0.0,0.259733587503433,0.575399994850159,6.0,2.0,5.52943229675293,-30.0709190368652,26.02,0.0,0.316126346588135,-6.22658777236938,0.901000022888184,,0.0,0.0,0.0410009883344173,1.9222,6.125,0.00166071439161897,-0.0123502882197499,17.8407573699951,0.0,0.81649661064148,0.606096148490906,2.51999998092651,-0.00201437715440989,0.333333343267441,121.525997161865,0.0,0.0,0.0,1.79999995231628,-0.0010634494246915,0.0,0.0277777779847383,0.760079681873322,-0.0180799681693316,1.13807117938995,0.583696901798248,0.0475345477461815,0.34376448392868,,145.794570922852,0.0468066595494747,1.0,,0.285207271575928,-85.8647689819336,2.67698907852173,1.0,0.0,-17.7794532775879,0.51353257894516,1.98798704147339,1.85316288471222,0.0,4.0,1.12198138237,0.33108514547348,21.2941074371338,5.24591398239136,0.0,0.588768482208252,39.2218017578125,0.666666686534882,0.0,26.0200004577637,0.0,0.210716232657433,0.440440118312836,58.0,0.23381070792675,71.5897369384766,3.38403940200806,0.0,0.0,0.095069095492363,42.1623115539551,0.416303128004074,0.0,0.0,5.74078178405762,0.0833333358168602,0.0,-0.245179027318954,1.25117433071136,0.16666667163372,140.020004272461,0.939196586608887,-0.050767607986927,0.0,0.0,0.111129604279995,35.8644,0.476970613002777,0.0,16.0727424621582,34.9688529968262,10.1179227828979,0.0,,7.0,0.0,-0.302465289831161,14.2358455657959,10.9352178573608,14.0,0.00871196575462818,1.89999997615814,11.2358455657959,6.125,0.0,11.8500003814697,4.11792278289795,2.52,6.0,0.577350258827209,0.495234131813049,,1.8,6.30231332778931,0.0,3.3650438785553,1.0,3.30192732810974,0.0,2.30453038215637,5.65685415267944,0.0,0.353258341550827,0.0,1.4267463684082,7.0,1.0,11.6173505783081,,1.30473780632019,0.0608033835887909,58.6233940124512,0.0,0.333333343267441,206.255401611328,204.41796875,0.0,
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,3.02909231185913,910.33154296875,40.8353614807129,0.459863603115082,12.8652935028076,28.2178192138672,0.5,6.0,123.332458496094,0.0,35.5990028381348,1.40484130382538,0.0,131.325241088867,725.284790039062,0.0,1.96607422828674,3.6470000743866,18.0,4.0,5.54172658920288,-212.245193481445,13.67,0.0,2.39179992675781,-9.34438800811768,6.34200000762939,0.0,0.0,3.0,0.246040821075439,4.579,22.6800003051758,0.0639764741063118,-0.140002518892288,66.9990005493164,0.0,2.9704258441925,0.967082679271698,12.0,-0.0517990402877331,6.53404712677002,342.291991233826,0.0,0.0,2.0,6.76000022888184,0.134300261735916,0.0,0.0919278040528297,5.04136896133423,-0.0798024237155914,7.260573387146,0.76056045293808,0.0573041327297688,1.22920250892639,0.0,177.325836181641,0.0381019562482834,1.0,0.0,0.78515750169754,-286.590423583984,9.9068489074707,1.0,0.0,-12.6175403594971,0.212925404310226,7.11527252197266,3.4951331615448,0.0932265371084213,14.0,4.7902660369873,13.3006086349487,15.3023872375488,27.5448474884033,0.454280138015747,3.34842014312744,132.098602294922,1.0,8.0,12.4700002670288,6.99716281890869,0.0467898212373257,2.30556273460388,644.0,0.356851041316986,417.144104003906,22.2874908447266,0.0,2.81658959388733,1.23510336875916,674.179870605469,0.239439532160759,0.0,0.767329394817352,20.8977546691895,0.287457466125488,0.0,-0.386977314949036,1.24837327003479,0.22488921880722,2725.02001953125,0.979337513446808,-0.0170372109860182,0.0,4.0,0.0761179253458977,120.8397,0.496205627918243,3.0,29.1344566345215,15.9949216842651,31.1627388000488,0.266666666666667,1.0,41.0,0.0,-0.344497978687286,40.1624603271484,2.09810042381287,57.0,1.76222217082977,4.09999990463257,42.2176513671875,22.68,0.0,11.9932527542114,44.1624603271484,12.0,15.0,1.35956633090973,0.292304009199142,0.0,6.76,0.264865815639496,1.0,11.5511894226074,0.0,28.786205291748,0.0,9.24487113952637,29.4478054046631,0.224513411521912,0.126888826489449,3.0,7.76180648803711,21.0,1.0,288.150451660156,0.0,6.39319515228271,0.0206625070422888,385.935485839844,8.0,4.03773736953735,1196.92199707031,563.261291503906,0.0,1.0
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.829344630241394,173.834915161133,54.3279800415039,0.270067512989044,8.03500938415527,20.4612274169922,0.428571432828903,3.0,10.0741910934448,0.0,7.68003511428833,0.410175681114197,0.0,81.7739028930664,263.569702148438,0.0,0.351632565259933,-0.286399990320206,6.0,2.0,3.52197456359863,-81.4238891601562,85.95,1.0,0.284123659133911,-13.0820064544678,1.91999995708466,1.0,1.0,0.0,0.253664493560791,0.4815,10.0833330154419,2.08967730941367e-06,-0.106612525880337,19.9619655609131,0.0,2.0808801651001,0.726398885250092,4.296875,0.00391872506588697,1.31037068367004,162.079996109009,1.30139529705048,0.0,1.0,2.77777767181396,0.0082709826529026,0.0,0.0277777779847383,2.0483078956604,0.0267272628843784,1.94267082214355,0.451959013938904,0.0263114888221025,0.450024515390396,0.0,211.696594238281,0.0529701076447964,3.0,3.0,0.240780279040337,-210.790481567383,3.08785343170166,2.0,0.0,-33.8667526245117,0.329093456268311,2.10913634300232,1.75929725170135,0.0276371147483587,4.0,1.32507383823395,0.0820249617099762,122.709053039551,7.48550462722778,0.0,0.725723266601562,10.1050996780396,0.75,2.0,71.4400024414062,0.0,0.291860789060593,0.427226692438126,126.0,0.323728024959564,67.437385559082,5.72619199752808,0.0,0.0,0.191228032112122,67.1487350463867,0.548040986061096,0.0,0.0700797289609909,7.90373754501343,0.0833333358168602,0.0,-0.545695245265961,1.27194249629974,0.096225045621395,157.050003051758,0.682330310344696,-0.0876743793487549,0.0,0.0,0.266848087310791,40.281,0.494497716426849,0.0,15.4578638076782,16.016996383667,13.9373016357422,0.166666666666667,0.0,15.0,0.0,-0.331090569496155,19.2096767425537,9.19413566589355,17.0,1.5642288417439e-05,1.67999994754791,17.989107131958,10.0833333333333,0.0,11.9989995956421,12.8229207992554,4.296875,5.0,1.0,0.50737726688385,0.0,2.77777777777778,3.91009569168091,0.0,5.16289377212524,0.0,3.30192732810974,0.0,3.70211458206177,7.06555128097534,0.333333343267441,0.235027208924294,0.0,2.47831320762634,12.0,2.0,17.5598526000977,0.0,1.65307700634003,0.317669689655304,-37.1144332885742,2.0,1.18122553825378,384.625396728516,174.582168579102,0.0,0.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,130.915802001953,44.6468620300293,0.601507782936096,5.97241115570068,21.2105884552002,0.333333343267441,5.0,2.86944341659546,0.0,5.46603488922119,0.0456435456871986,0.0,40.8241539001465,220.27424621582,0.0,0.0,0.519200026988983,0.0,0.0,4.28852653503418,-30.1490001678467,44.08,2.0,0.0,-7.24817132949829,0.617999970912933,1.0,0.0,0.0,0.0985980704426765,0.7077,5.0,6.61328476780909e-06,-0.054764349013567,10.515965461731,0.0,0.40824830532074,0.63344931602478,2.25,0.00663221720606089,0.0,66.0389986038208,0.0,0.0,1.0,4.0,-0.00116690469440073,0.0,0.0,0.0,0.0,0.0,0.573187172412872,0.0,0.423303842544556,0.0,132.001022338867,0.0685824230313301,2.0,0.0,0.0645497217774391,-97.4839324951172,1.17053020000458,2.0,0.0,-23.4362754821777,0.467325210571289,0.589364528656006,0.996897459030151,0.0,0.0,0.193349167704582,0.269568651914597,88.9972381591797,3.87519717216492,0.0,0.0,18.5485000610352,0.5,1.0,44.0800018310547,1.0,0.297137260437012,0.0,19.0,0.307056963443756,54.8246955871582,2.8782742023468,0.0,0.5,0.0,40.488525390625,0.426812797784805,0.0,0.0,6.55983018875122,0.0,0.0,-0.315205067396164,1.7097544670105,0.0,61.0200004577637,0.712235867977142,-0.0757789760828018,0.0,3.0,0.179498732089996,20.5525,0.58381861448288,0.0,6.13445711135864,15.9979419708252,4.49827718734741,0.25,0.0,2.0,0.0,-0.368199169635773,5.0517430305481,13.056022644043,10.0,2.56277835433139e-05,1.57000005245209,2.49827718734741,5.0,0.0,11.9965486526489,0.0,2.25,1.0,0.40824830532074,0.524428069591522,0.0,4.0,6.83621644973755,0.0,1.80209517478943,0.0,0.0,0.0,0.81649661064148,1.0,0.0,0.257250756025314,0.0,0.0,5.0,2.0,6.74471426010132,0.0,0.0,0.287764132022858,45.2694244384766,1.0,0.0,228.39973449707,177.270446777344,0.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.176776692271233,136.422103881836,14.9639263153076,0.433074533939362,8.08025741577148,8.96284961700439,0.400000005960464,1.0,8.474778175354,,14.7364835739136,0.570301592350006,1.0,17.7172470092773,346.432739257812,0.0,0.625612914562225,-0.965300023555756,0.0,0.0,3.34796524047852,-8.1852331161499,32.67,0.0,0.617442071437836,-2.07896971702576,1.27799999713898,0.0,0.0,2.0,0.0560911558568478,1.4801,7.11111116409302,0.135943800210953,-0.0289624854922295,21.5635166168213,0.0,1.06903564929962,0.526622474193573,3.23966932296753,0.0252738296985626,0.0,116.078997612,0.0,0.0,0.0,1.70414197444916,-0.0169413592666388,0.0,0.0645497217774391,1.40829122066498,-0.00701768137514591,1.30473780632019,0.852375507354736,0.0934172347187996,0.393790990114212,,51.1419525146484,0.0258718300610781,3.0,1.0,0.264223843812943,-23.6271934509277,3.44259929656982,3.0,0.0,-6.00107717514038,0.346630871295929,2.58952522277832,1.65343189239502,0.0577350258827209,0.0,1.87278091907501,0.931804060935974,0.0,5.42541933059692,0.0,1.20425724983215,31.4006996154785,0.666666686534882,1.0,32.6699981689453,1.3731781244278,0.104547642171383,0.766185581684113,67.0,0.169474750757217,102.298400878906,3.0344352722168,0.0,1.0,0.223913550376892,47.2610816955566,0.147624477744102,0.0,0.0524377413094044,3.10502457618713,0.0833333358168602,0.0,-0.0682013854384422,1.44745016098022,0.142258897423744,369.029998779297,1.0,-0.0173224881291389,0.0,0.0,0.173909738659859,33.5942,0.527681648731232,4.0,10.4944448471069,16.0168170928955,10.2458248138428,0.111111111111111,1.0,10.0,0.0,-0.275120794773102,12.3843927383423,1.53136825561523,21.0,0.737552106380463,1.78999996185303,11.3289251327515,7.11111111111111,1.0,11.9989995956421,6.16246128082275,3.2396694214876,0.0,0.402368932962418,0.486694008111954,1.0,1.70414201183432,1.4801971912384,4.0,3.43006896972656,0.0,3.96540641784668,0.0,2.81349611282349,2.14913988113403,0.117851130664349,0.30475652217865,1.0,1.99955224990845,3.0,1.0,17.6006679534912,,1.20977282524109,0.0,244.148834228516,1.0,0.469913214445114,160.049285888672,295.290802001953,1.0,0.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,107.684074401855,37.1296272277832,0.181818515062332,5.93626642227173,17.6621475219727,0.5,5.0,3.05456137657166,0.0,7.51724195480347,0.0,0.0,40.8477020263672,298.155792236328,0.0,0.0,0.608200013637543,0.0,0.0,3.37411117553711,-18.6050586700439,17.07,1.0,0.0,-6.85938739776611,0.816999971866608,0.0,0.0,1.0,0.138594746589661,0.7614,5.0,0.0339906886219978,-0.0584019608795643,11.8427581787109,0.0,0.0,0.717680096626282,4.0,-0.0156823098659515,0.0,64.0429983139038,0.0,0.0,0.0,4.0,0.0135728493332863,0.0,0.0,0.0,-0.00878595560789108,0.0,0.670984447002411,0.0,0.305615842342377,0.0,115.928985595703,0.0501265600323677,1.0,1.0,0.0,-52.8026161193848,1.4797191619873,1.0,0.0,-19.4674797058105,0.654359757900238,0.661866188049316,0.74888801574707,0.0,0.0,0.271017521619797,0.369907230138779,54.1952781677246,4.19776010513306,0.0,0.078567422926426,22.2698993682861,1.0,1.0,17.0699996948242,1.65096366405487,0.312191158533096,0.0,24.0,0.340705633163452,83.303581237793,3.30618715286255,0.0,0.0,0.0,37.9425964355469,0.329015552997589,0.0,0.0,6.22327661514282,0.0,0.0,-0.149857968091965,1.20112073421478,0.0,80.0100021362305,0.846189558506012,-0.0552502349019051,0.0,4.0,0.22631847858429,20.878,0.58622819185257,0.0,5.77446889877319,16.0059242248535,4.33209180831909,0.25,0.0,2.0,0.0,-0.382151693105698,3.33209204673767,35.4632110595703,11.0,0.142684757709503,1.78999996185303,2.33209204673767,5.0,0.0,11.988787651062,1.33209192752838,4.0,2.0,0.0,0.433073997497559,0.0,4.0,21.0792255401611,0.0,1.35355341434479,0.0,2.38110160827637,0.0,0.70710676908493,0.0,0.0,0.178401812911034,1.0,0.353553384542465,4.0,1.0,7.60560369491577,0.0,0.0,0.153810456395149,120.493110656738,1.0,0.0,160.486679077148,236.422088623047,0.0,0.0
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,2.71211409568787,916.538513183594,55.6813278198242,0.278059601783752,11.4243593215942,30.4006652832031,0.5,5.0,60.9390144348145,0.0,29.6997604370117,1.31613075733185,3.0,97.956398010254,549.209533691406,0.0,2.08294653892517,-0.399100005626678,16.0,1.0,4.85898208618164,-195.262924194336,79.06,0.0,2.62883520126343,-15.6294841766357,1.74800002574921,0.0,0.0,4.0,0.397951990365982,1.7829,15.8790168762207,0.108411200344563,-0.272665917873383,48.0382385253906,0.0,2.72936582565308,0.738762736320496,7.51300716400146,0.121181190013885,5.45069169998169,266.198994636536,0.0,0.0456435456871986,1.0,3.50459718704224,-0.0286766160279512,0.0,0.102765679359436,4.92220067977905,-0.144483238458633,7.37294006347656,0.743716657161713,0.146612524986267,1.48249936103821,0.0,158.444290161133,0.0491730161011219,4.0,0.0,0.510628163814545,-315.83740234375,7.54860019683838,5.0,0.0,-25.2806606292725,0.191077455878258,5.38460636138916,6.02802038192749,0.126998826861382,5.0,4.1639347076416,0.159280806779861,69.0292282104492,14.3803806304932,0.0,3.17136979103088,80.3808975219727,1.0,5.0,,1.62232732772827,0.0950322076678276,2.19632315635681,344.0,0.104303866624832,284.262756347656,6.79336595535278,0.0,0.791184723377228,1.35950696468353,566.6396484375,0.256283342838287,0.117851130664349,0.851256906986237,18.7948703765869,0.283505767583847,3.0,-0.510866403579712,1.03218340873718,0.469534516334534,1696.06005859375,0.88834536075592,-0.040891420096159,0.0,2.0,0.163799896836281,78.8254,0.374331831932068,4.0,23.5744094848633,15.9949207305908,25.3536548614502,0.217391304347826,1.0,32.0,1.04004192352295,-0.380959630012512,34.6274223327637,2.34535932540894,44.0,1.55899429321289,2.45000004768372,35.0462913513184,15.8790170132325,1.88988161087036,11.8500003814697,35.5445671081543,7.51300728407908,5.0,0.946699976921082,0.37979194521904,0.0,3.50459707950243,2.28941249847412,2.0,8.69318008422852,0.0,9.47962951660156,0.0,7.49593687057495,13.6788063049316,0.330933094024658,0.419183641672134,1.0,6.51443958282471,6.0,6.0,139.161056518555,0.0,5.20581722259521,0.11165463924408,301.350189208984,5.0,3.68484306335449,1232.3759765625,459.794464111328,2.0,1.0
+InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,1.48198068141937,455.268127441406,33.5849113464355,0.492794930934906,11.0121641159058,20.1440696716309,0.5,7.0,45.0160865783691,0.0,28.3309326171875,1.02191007137299,0.0,95.506721496582,537.619079589844,0.333333343267441,1.19538700580597,0.0872000008821487,11.0,2.0,5.79819917678833,-113.394416809082,48.81,3.0,1.25268280506134,-7.46515655517578,1.11800003051758,0.0,0.0,3.0,0.261262387037277,1.2942,14.4099721908569,0.10632748156786,-0.186852395534515,43.5090675354004,0.0,1.6163843870163,0.704057514667511,7.55555534362793,0.0463999025523663,0.333333343267441,242.241996765137,0.0,0.117851130664349,0.0,4.89795923233032,0.0686743706464767,0.0,0.108178533613682,2.26718401908875,-0.135964602231979,2.79239320755005,0.690394163131714,0.04837891086936,0.819699823856354,0.0,171.957656860352,0.0362689346075058,2.0,0.0,0.735766172409058,-204.164047241211,6.96557235717773,3.0,0.0,-13.4408435821533,0.259100258350372,5.5243763923645,4.43998908996582,0.0288675129413605,7.0,3.57835388183594,0.00760383997112513,17.7892684936523,12.5446939468384,0.5,2.44621133804321,83.9619979858398,1.0,6.0,,3.55669260025024,0.0917294695973396,1.49072480201721,242.0,0.154804155230522,212.971710205078,6.7708592414856,0.0,0.730296730995178,0.856203496456146,252.859725952148,0.309605836868286,0.144337564706802,0.592931568622589,11.1881847381592,0.20412415266037,0.0,-0.367592692375183,1.31640708446503,0.117851130664349,1138.0400390625,0.967970848083496,-0.0241999309509993,0.0,2.0,0.109193965792656,79.4177,0.491209864616394,3.0,25.2077178955078,31.9720726013184,23.6690521240234,0.315789473684211,2.0,20.0,0.0,-0.310521334409714,30.366455078125,2.18250370025635,37.0,1.33384573459625,2.55999994277954,23.4705638885498,14.409972299169,0.63245552778244,11.9883604049683,24.8352375030518,7.55555555555556,6.0,0.945705771446228,0.332402288913727,0.0,4.89795918367347,0.276937752962112,0.0,7.51555156707764,0.0,12.4890584945679,0.0,5.54213190078735,7.41553068161011,0.0833333358168602,0.35393363237381,2.0,4.37320184707642,7.0,3.0,97.659568786621,0.0,3.15977072715759,0.0320291705429554,211.493026733398,6.0,2.00300645828247,659.432189941406,383.45068359375,2.0,0.0
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,215.969207763672,55.0036010742188,0.404115289449692,7.05300521850586,18.9724941253662,0.400000005960464,9.0,6.19933605194092,0.0,9.3802423477173,0.203561648726463,0.0,53.2368087768555,228.664596557617,0.0,0.148143723607063,0.82590001821518,0.0,0.0,3.18545818328857,-56.9449996948242,76.75,0.0,0.0527002476155758,-12.7118644714355,0.479000002145767,1.0,0.0,2.0,0.266876935958862,0.4321,9.0,0.109186917543411,-0.13503660261631,14.7417583465576,0.0,1.08925569057465,0.729268014431,4.83950614929199,0.0543853454291821,0.0,129.049997329712,0.25,0.0,1.0,3.55555558204651,-0.0157875139266253,0.0,0.0,1.20710682868958,-0.126832947134972,0.804737865924835,0.572290599346161,0.0,0.612153291702271,1.0,150.896926879883,0.0537765324115753,5.0,1.0,0.120710678398609,-161.407608032227,2.16327667236328,5.0,0.0,-36.0311088562012,0.312691181898117,1.21738076210022,1.40838980674744,0.0158113874495029,0.0,0.639367640018463,0.682110786437988,124.137870788574,4.76327848434448,0.0,0.26545050740242,27.4314994812012,0.666666686534882,4.0,76.75,0.0,0.218265235424042,0.0554574131965637,63.0,0.196352377533913,71.2327728271484,2.83480095863342,0.0,0.0,0.0,76.1944732666016,0.427709370851517,0.0,0.0,6.69354248046875,0.0,0.0,-0.457501322031021,1.23221814632416,0.0,124.059997558594,0.648137748241425,-0.102128274738789,0.0,2.0,0.233528703451157,28.8315,0.444084852933884,2.0,13.1309461593628,18.998405456543,10.3258867263794,0.5,1.0,9.0,0.0,-0.334512084722519,12.1007270812988,11.7190980911255,15.0,0.520087659358978,1.12999999523163,12.0867547988892,9.0,1.0,11.9989995956421,10.5847434997559,4.83950617283951,0.0,0.5,0.38401797413826,1.0,3.55555555555556,3.20555686950684,0.0,3.20102000236511,0.0,1.0,0.0,2.12665247917175,0.81649661064148,0.16666667163372,0.295676589012146,0.0,1.37965285778046,6.0,3.0,13.0390672683716,0.0,0.537457466125488,0.351862251758575,51.008617401123,4.0,0.0,377.376800537109,201.905548095703,0.0,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,1.95164883136749,252.07014465332,56.5313148498535,0.441266179084778,13.3603820800781,15.7860927581787,0.5,5.0,30.7460689544678,0.0,11.9388628005981,2.37673115730286,1.0,262.637084960938,646.623291015625,0.0,3.64608716964722,4.80690002441406,12.0,4.0,6.19721698760986,-275.322296142578,0.0,0.0,4.33341360092163,-26.3468112945557,4.05600023269653,0.0,0.0,1.0,0.181655734777451,6.4955,15.3900003433228,0.156978890299797,-0.0869998782873154,41.5411376953125,0.0,3.20785856246948,0.674894511699677,6.18549346923828,-0.0154476864263415,3.34162521362305,345.418991088867,0.0,0.0,0.0,3.98615908622742,0.012772997841239,0.0,0.0555555559694767,5.42788887023926,0.0449863858520985,7.53105354309082,0.371864497661591,0.095069095492363,0.389825314283371,0.0,406.167053222656,0.0244131200015545,0.0,0.0,2.48497605323792,-425.78466796875,7.34349346160889,0.0,0.420848786830902,-40.7452239990234,0.124397866427898,7.31953859329224,2.25025057792664,0.326477825641632,8.0,3.8926100730896,23.1062870025635,0.0,10.776068687439,0.0,2.88878059387207,93.4157028198242,1.0,3.0,0.0,0.0,0.265073329210281,1.95020616054535,290.0,0.225651398301125,155.484619140625,6.83420276641846,0.0,0.0,1.02205514907837,162.994430541992,0.628135502338409,0.0,0.878574252128601,10.2076559066772,0.16666667163372,0.0,-0.658474028110504,1.42560839653015,0.262891709804535,499.049987792969,1.0,-0.0630123019218445,0.0,2.0,0.306619226932526,85.037,0.488753169775009,0.0,57.5637664794922,34.9729804992676,29.7586860656738,0.15,0.0,28.0,0.0,-0.144389227032661,65.800422668457,8.82912158966064,28.0,1.69161534309387,2.45000004768372,47.5173721313477,15.39,0.0,11.9985179901123,55.3243217468262,6.18549346016647,10.0,2.37293410301208,0.495589077472687,0.0,3.98615916955017,0.0,0.0,8.93171310424805,0.0,8.69190216064453,0.288675129413605,6.13676261901855,15.6241292953491,0.38490018248558,0.20881924033165,0.0,5.08907318115234,6.0,0.0,67.5369262695312,5.0,4.08747339248657,0.0,-165.710800170898,3.0,2.3177433013916,677.854797363281,240.456253051758,0.0,0.0
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,1.06531405448914,675.751281738281,89.9532470703125,0.437188893556595,8.95776844024658,27.6687126159668,0.5,3.0,30.066951751709,0.0,26.0073127746582,0.796075522899628,0.0,119.883644104004,285.454467773438,0.25,1.12242066860199,-2.74819993972778,0.0,0.0,4.39067077636719,-265.695129394531,108.2,4.0,1.01459801197052,-33.0588264465332,-1.40199995040894,2.0,0.0,6.0,0.753251075744629,-1.8507,15.3900003433228,0.12292892485857,-0.441086739301682,37.6366882324219,0.0,2.09341287612915,0.751900434494019,7.13580226898193,-0.143017560243607,1.19055080413818,252.144994735718,0.814325273036957,0.0,4.0,5.11999988555908,0.321773022413254,0.0,0.0500000007450581,3.94405841827393,0.0094056436792016,4.2277512550354,0.574454963207245,0.0781284347176552,1.27315032482147,0.0,225.866973876953,0.0521292798221111,6.0,2.0,0.586748540401459,-500.583343505859,6.06146907806396,6.0,0.0,-62.2845344543457,0.156540989875793,4.61840295791626,2.26785445213318,0.0,0.0,2.9039888381958,7.55260324478149,245.31657409668,11.0651187896729,0.0,2.15783953666687,62.8157997131348,1.0,4.0,,0.0,0.118181943893433,1.25642240047455,328.0,0.254086852073669,161.834243774414,7.43704175949097,0.0,0.0,0.727217972278595,358.669219970703,0.425545006990433,0.0,0.359160959720612,14.6857509613037,0.136082768440247,0.0,-0.94312483072281,1.41949903964996,0.368390560150146,954.080017089844,0.537810921669006,-0.11734727025032,0.0,3.0,0.283178865909576,59.5068,0.546134531497955,7.0,23.5378284454346,15.9979333877563,22.9902210235596,0.2,2.0,24.0,0.100000001490116,-0.347937911748886,32.2040863037109,5.04212188720703,35.0,1.36022317409515,1.78999996185303,28.5945777893066,15.39,0.872871577739716,11.994402885437,25.8980331420898,7.1358024691358,0.0,1.56294882297516,0.436175614595413,2.0,5.12,0.799082517623901,1.0,8.4978551864624,0.0,7.38071346282959,0.0,5.77702951431274,7.64750289916992,0.0,0.204955264925957,0.0,5.39387178421021,5.0,8.0,64.0737686157227,0.0,3.32986688613892,0.462189078330994,79.0370941162109,4.0,2.39103484153748,1176.33459472656,304.904052734375,2.0,0.0
+InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,0.813965380191803,395.63623046875,38.0219421386719,0.314500361680984,11.0185842514038,14.4768199920654,0.454545468091965,10.0,36.6664962768555,0.0,25.3148975372314,1.08828043937683,0.0,95.4948196411133,499.7314453125,0.0,1.03033792972565,1.02190005779266,6.0,2.0,3.18716621398926,-117.742744445801,84.42,0.0,1.02750933170319,-11.9757280349731,-0.549000024795532,0.0,0.0,3.0,0.343363165855408,2.3943,15.0588235855103,0.0634792968630791,-0.219436481595039,35.2431030273438,0.0,3.02018260955811,0.684820175170898,6.80529308319092,0.107933767139912,0.333333343267441,244.186996459961,0.650697648525238,0.0,0.0,5.01760005950928,-0.00254242424853146,1.10520946979523,0.0277777779847383,3.46236133575439,-0.132783845067024,3.5672926902771,0.63087123632431,0.0518641658127308,0.777848601341248,0.0,187.749526977539,0.0284624453634024,6.0,3.0,0.728383183479309,-231.490509033203,5.75160121917725,6.0,0.0294996798038483,-23.5451240539551,0.21465077996254,4.45986843109131,2.38664484024048,0.0722591653466225,4.0,2.84788918495178,1.0442795753479,8.89737510681152,13.850531578064,0.100000001490116,1.59837079048157,68.3355026245117,0.833333313465118,6.0,84.4199981689453,2.80282783508301,0.241118758916855,1.08890414237976,278.0,0.323154807090759,163.208450317383,10.5846652984619,0.0,1.0433896780014,0.694599032402039,201.231979370117,0.36912876367569,0.0,0.265854060649872,7.36332750320435,0.0833333358168602,0.0,-0.455126613378525,1.39807915687561,0.125,689.070007324219,0.982507109642029,-0.0462913662195206,0.0,2.0,0.297354847192764,62.786,0.592255473136902,2.0,26.9456043243408,31.9720726013184,27.9169006347656,0.352941176470588,1.0,22.0,0.0,-0.275285065174103,32.7131538391113,1.60772180557251,31.0,0.879221975803375,1.78999996185303,31.0499267578125,15.0588235294118,1.0,11.9989995956421,24.6576347351074,6.80529300567108,5.0,1.77216470241547,0.491323292255402,1.0,5.0176,0.339358627796173,0.0,7.35102558135986,0.0,5.03405094146729,0.20412415266037,5.33598804473877,5.67068290710449,0.348461717367172,0.172314301133156,2.0,3.35594153404236,10.0,4.0,72.727783203125,0.0,2.34169769287109,0.0174928642809391,133.129776000977,6.0,1.8101714849472,627.126708984375,320.879302978516,0.0,1.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,3.03216218948364,797.820678710938,83.0753936767578,0.179504752159119,12.5949869155884,26.6148414611816,0.5,3.0,105.962226867676,0.0,32.0613136291504,2.60013604164124,0.0,241.411102294922,556.84228515625,0.0,3.38812446594238,0.456299990415573,12.0,6.0,5.8050422668457,-590.120910644531,172.62,0.0,4.02681016921997,-38.444938659668,-0.305999994277954,2.0,2.0,2.0,0.590812921524048,3.9196,23.6586894989014,0.0134517187252641,-0.255143344402313,55.9626884460449,0.0,6.72638320922852,0.917129874229431,8.859375,-0.0102330073714256,10.5928373336792,420.338994026184,3.48670125007629,0.0,3.0,5.25777769088745,0.0686078891158104,0.0,0.0666533038020134,10.4341831207275,-0.16289696097374,14.8453550338745,0.479322135448456,0.149838209152222,1.17168605327606,0.0,354.538330078125,0.0390867739915848,7.0,5.0,1.46147859096527,-866.656372070312,9.76940059661865,9.0,0.0646305605769157,-56.4605484008789,0.11695221811533,7.93718481063843,5.08963918685913,0.331916570663452,6.0,5.3738808631897,0.208209693431854,124.07453918457,24.6554737091064,0.25,3.76346349716187,113.349899291992,1.0,4.0,166.960006713867,2.21480870246887,0.120880961418152,2.45148634910583,595.0,0.335088402032852,222.236602783203,19.2341766357422,0.0,4.14073944091797,1.44286894798279,543.24951171875,0.520677864551544,0.0,0.678451597690582,18.1224937438965,0.184249803423882,1.0,-1.27277863025665,1.28430545330048,0.438664078712463,1397.10998535156,0.817783117294312,-0.0829184278845787,0.0,0.0,0.315589606761932,103.472,0.616818010807037,0.0,47.3967666625977,31.9735279083252,50.7024192810059,0.129032258064516,0.0,51.0,1.0,-0.302008241415024,62.9798011779785,2.40474104881287,45.0,0.331658512353897,2.23000001907349,68.0492248535156,23.6586888657648,0.0,11.9989995956421,68.7629470825195,8.859375,12.0,4.23710632324219,0.487982630729675,1.0,5.25777777777778,0.0243045594543219,0.0,14.1755037307739,0.0,5.14318466186523,0.577350258827209,10.2921543121338,16.8899765014648,1.18675184249878,0.206430405378342,2.0,8.5538911819458,27.0,9.0,163.085418701172,0.0,6.80223226547241,0.182216882705688,-28.1598300933838,4.0,5.13764667510986,1664.47705078125,326.378479003906,0.0,0.0
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,8.09396457672119,2947.16430664062,84.5549774169922,0.368728578090668,11.7665977478027,39.4197807312012,0.5,4.0,178.297637939453,0.0,63.8826942443848,4.12657165527344,8.0,189.905197143555,831.471496582031,0.0,6.64595460891724,-1.58270001411438,16.0,7.0,4.87895727157593,-716.740783691406,118.98,2.0,9.32569599151611,-44.0310897827148,2.32800006866455,0.0,0.0,2.0,1.4899822473526,4.3232,33.8842163085938,0.121963925659657,-0.841692209243774,95.503303527832,0.0,8.21538829803467,0.817197859287262,14.6319446563721,0.0111943371593952,28.4149227142334,568.367985725403,0.142857149243355,0.0416666679084301,2.0,6.43681001663208,0.250449061393738,2.34948968887329,0.277948379516602,14.295521736145,-0.383525460958481,21.8372764587402,0.800451397895813,0.577194035053253,3.02106618881226,0.0,194.667190551758,0.0404082536697388,9.0,2.0,1.58789002895355,-734.713500976562,15.1527910232544,9.0,0.0,-45.135196685791,0.099928416311741,12.0831289291382,9.87043857574463,0.381899982690811,5.0,10.2356986999512,2.50493931770325,144.066299438477,24.4361095428467,1.42058408260345,8.27141380310059,164.028198242188,1.0,10.0,0.0,6.86201000213623,0.0778286159038544,6.66730976104736,1423.0,0.105580762028694,761.768859863281,11.5853471755981,0.0,13.6887922286987,4.74426651000977,2875.0703125,0.199548572301865,0.078567422926426,3.51129913330078,38.4554862976074,0.492096543312073,1.0,-0.753136873245239,1.44174265861511,1.11555051803589,6389.10986328125,0.852321147918701,-0.0462669841945171,2.85762429237366,0.0,0.293956637382507,159.4301,0.583633184432983,5.0,51.6901969909668,16.0029983520508,55.1443977355957,0.204081632653061,1.0,86.0,0.0,-0.377371728420258,80.19189453125,1.00458431243896,86.0,2.98032379150391,3.88000011444092,97.4848098754883,33.884214910454,0.333333343267441,11.8999996185303,100.837020874023,14.6319444444444,10.0,2.90588569641113,0.489380896091461,0.0,6.43681025275899,0.117485038936138,7.0,18.8552913665771,0.0,8.723801612854,0.0,17.5771636962891,35.1200637817383,0.862055361270905,0.403928399085999,6.0,15.3319873809814,12.0,7.0,543.541076660156,0.0,13.3397436141968,0.147678852081299,586.203430175781,10.0,10.1862277984619,3681.8779296875,780.870666503906,3.0,7.0
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,1.1527236700058,152.049850463867,33.8324737548828,0.105263248085976,9.18885517120361,13.1887884140015,0.5,3.0,14.2857160568237,0.0,9.1352424621582,0.520524203777313,0.0,80.8259735107422,389.557403564453,0.0,0.691280603408813,-0.0465999990701675,11.0,1.0,3.77670311927795,-59.9305458068848,58.71,1.0,0.74322247505188,-8.35563087463379,2.7039999961853,0.0,0.0,0.0,0.142294719815254,2.6662,9.55102062225342,0.015634348616004,-0.0293789822608232,23.6447582244873,0.0,1.88458144664764,0.84527325630188,4.02216053009033,-0.048154354095459,2.38110160827637,168.110996246338,0.5,0.0,0.0,1.91999995708466,-0.031903263181448,0.0,0.0455728359520435,3.02254009246826,0.0678850933909416,4.2090048789978,0.506636738777161,0.0585863515734673,0.375659137964249,0.0,199.691177368164,0.0325846336781979,3.0,2.0,0.241052553057671,-148.066284179688,3.76991963386536,1.0,0.0,-20.643684387207,0.341547966003418,2.60936951637268,2.96328997612,0.0438259430229664,6.0,1.8081157207489,0.00217155995778739,15.1974544525146,7.60284948348999,0.0,1.23543560504913,2.88579988479614,1.0,1.0,58.7099990844727,0.0,0.205504924058914,0.799857139587402,130.0,0.195953905582428,83.0005111694336,4.5206937789917,0.0,0.0,0.350372791290283,61.5429153442383,0.493363291025162,0.0,0.180684030056,5.33822584152222,0.151374712586403,0.0,-0.365817219018936,1.23423993587494,0.24254684150219,244.039993286133,0.962452709674835,-0.0510029308497906,0.0,0.0,0.210926845669746,50.565,0.585019469261169,0.0,15.2689142227173,15.9959211349487,15.6054878234863,0.0714285714285714,0.0,19.0,0.0,-0.223802909255028,21.2695789337158,5.19065952301025,19.0,0.118865594267845,2.00999999046326,21.5192813873291,9.55102040816327,0.333333343267441,11.8500003814697,18.100040435791,4.02216066481994,7.0,0.772165536880493,0.54395717382431,0.0,1.92,0.969427943229675,0.0,5.54716634750366,0.0,6.28816270828247,0.0,4.48649168014526,8.30252838134766,0.259679704904556,0.389760434627533,0.0,3.81595873832703,13.0,1.0,23.4809036254883,0.0,3.07484126091003,0.037547305226326,5.372483253479,1.0,1.70910620689392,300.116149902344,205.063659667969,1.0,0.0
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.682538628578186,434.967010498047,36.1228561401367,0.530500710010529,10.1422567367554,14.6149320602417,0.5,6.0,25.6572685241699,0.0,22.1388988494873,1.22196280956268,2.0,62.107234954834,424.603210449219,0.908560276031494,1.53326094150543,-0.470800012350082,5.0,0.0,3.36930584907532,-84.4542999267578,100.23,1.0,1.70128285884857,-9.80881309509277,-0.568000018596649,0.0,0.0,1.0,0.419948488473892,0.2911,14.0625,0.145970344543457,-0.250089645385742,30.6611022949219,0.0,3.12885117530823,0.654807567596436,6.07438039779663,0.109493851661682,2.38110160827637,216.115996360779,0.520020961761475,0.0527046285569668,1.0,3.02972650527954,-0.0859729424118996,0.0,0.102627165615559,4.68413591384888,0.0367477238178253,6.26792860031128,0.701388716697693,0.118362203240395,0.953758358955383,0.0,136.183410644531,0.0320463664829731,8.0,3.0,0.599820077419281,-185.184143066406,4.63138246536255,9.0,0.0,-21.5079231262207,0.209897622466087,3.60772609710693,2.84279704093933,0.139883130788803,0.0,2.54956436157227,0.221652641892433,31.4525699615479,9.37943172454834,0.56462162733078,1.63103926181793,56.2779998779297,1.0,5.0,100.230003356934,0.877205312252045,0.180019900202751,0.963005125522614,187.0,0.163205921649933,145.879653930664,5.16751575469971,0.0,3.22147059440613,0.418779164552689,198.369232177734,0.298611283302307,0.096225045621395,0.126004993915558,6.66522455215454,0.207336157560349,1.0,-0.406055897474289,1.50566267967224,0.325655966997147,660.090026855469,0.931033492088318,-0.0471607260406017,0.0,0.0,0.244878560304642,55.2945,0.490204840898514,1.0,20.4833354949951,16.0169353485107,19.6546669006348,0.3125,3.0,24.0,0.669432938098907,-0.285696804523468,26.2081336975098,1.4774968624115,30.0,1.3691189289093,1.24000000953674,29.5089302062988,14.0625,3.39886260032654,11.9989995956421,29.5326690673828,6.07438016528926,0.0,1.14675068855286,0.484957128763199,2.0,3.02972651605232,0.0,1.0,6.42602014541626,0.0,0.0,0.0,5.63028907775879,1.31037068367004,0.420386165380478,0.303088426589966,3.0,3.88811731338501,5.0,5.0,55.1493263244629,0.0,2.60127210617065,0.0689664930105209,183.68896484375,5.0,1.55459427833557,620.151184082031,319.872375488281,1.0,0.0
+InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,2.67926692962646,396.826110839844,54.1735954284668,0.136382028460503,10.1677846908569,24.1531181335449,0.444444447755814,4.0,33.2648735046387,0.0,14.303277015686,1.0362104177475,0.0,104.971588134766,404.503234863281,0.0,1.56660902500153,1.24210000038147,12.0,5.0,4.79007482528687,-127.614196777344,49.66,1.0,1.84317934513092,-15.7904005050659,1.26800000667572,1.0,0.0,1.0,0.255344897508621,3.5059,13.0050001144409,0.0213493481278419,-0.113865196704865,36.4387245178223,0.0,2.95542764663696,0.840208649635315,5.17479181289673,0.00148114003241062,8.90736103057861,226.169994354248,0.142857149243355,0.03125,2.0,2.40000009536743,0.000485346652567387,0.0,0.136760577559471,5.34781932830811,-0.0565390512347221,7.73912763595581,0.620579600334167,0.194826200604439,0.754440009593964,0.0,199.570449829102,0.0459195524454117,3.0,1.0,0.514241755008698,-242.618225097656,5.69032859802246,3.0,0.0,-30.0204772949219,0.286408632993698,4.26361179351807,2.02247476577759,0.0919627845287323,7.0,3.00054216384888,1.5428124666214,121.484420776367,16.12744140625,0.0,2.27241086959839,75.6056976318359,0.800000011920929,1.0,49.6599998474121,1.10296475887299,0.180236428976059,1.55821192264557,274.0,0.389933615922928,171.691421508789,13.7606554031372,0.0,1.63417851924896,0.882829666137695,208.725631713867,0.379420399665833,0.0641500279307365,0.563910663127899,12.7042417526245,0.396968424320221,0.0,-0.461262226104736,1.0860161781311,0.71921294927597,655.030029296875,0.769035577774048,-0.0570744909346104,0.0,2.0,0.19425031542778,70.7083,0.543290555477142,0.0,19.9089260101318,15.9959230422974,20.9965553283691,0.05,0.0,29.0,0.0,-0.348250716924667,31.0482978820801,7.26752424240112,29.0,0.344310343265533,2.77999997138977,30.9928302764893,13.005,0.0,11.8500003814697,27.3249225616455,5.17479191438763,9.0,1.34915363788605,0.406343549489975,1.0,2.4,6.65463542938232,0.0,8.1076192855835,0.0,7.31527996063232,0.0,6.64392232894897,17.4995098114014,0.323801517486572,0.125405818223953,1.0,6.02679395675659,17.0,3.0,58.9746704101562,0.0,4.98770570755005,0.230964407324791,126.84676361084,1.0,3.41338419914246,639.4443359375,326.417205810547,0.0,0.0
+InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,2.15078997612,769.544921875,77.9181442260742,0.445662260055542,11.9145402908325,26.7819976806641,0.5,4.0,81.6784896850586,0.0,26.6073112487793,1.63656973838806,0.0,175.810592651367,445.261749267578,0.0,1.96641826629639,0.45100000500679,12.0,4.0,4.76491069793701,-333.079406738281,107.7,2.0,2.05671525001526,-34.2096405029297,-0.245000004768372,2.0,0.0,2.0,0.417150765657425,4.816,19.3263893127441,0.0892223417758942,-0.197988972067833,47.1366882324219,0.0,4.1960277557373,0.444009989500046,8.39273357391357,0.0268295016139746,3.07406187057495,316.252994537354,0.86079204082489,0.0,2.0,5.5,0.00239838822744787,0.0,0.0555555559694767,6.05889081954956,-0.0291982628405094,7.19888210296631,0.607170581817627,0.0730179771780968,1.150306224823,0.0,262.799499511719,0.040033396333456,6.0,2.0,0.959624290466309,-497.882965087891,7.55947732925415,6.0,0.0361295826733112,-51.1361465454102,0.183785229921341,5.90497207641602,4.37547540664673,0.166171491146088,8.0,3.87930035591125,0.203400999307632,223.729598999023,18.3979549407959,0.0714285746216774,2.61803865432739,95.6656036376953,1.0,4.0,107.699996948242,2.45641565322876,0.115655697882175,1.72007620334625,492.0,0.254715234041214,271.738830566406,12.3809719085693,0.0,2.29208898544312,1.01465225219727,514.818908691406,0.392829418182373,0.0,0.659902155399323,17.9169254302979,0.16666667163372,0.0,-0.744229316711426,1.53277575969696,0.201184466481209,1094.06994628906,0.665571749210358,-0.0764376819133759,0.0,2.0,0.206789791584015,89.1756,0.567366063594818,0.0,32.9456062316895,31.9720726013184,33.7812957763672,0.166666666666667,0.0,34.0,0.100000001490116,-0.37200939655304,45.5502052307129,6.53725910186768,39.0,1.64150857925415,2.45000004768372,44.6648025512695,19.3263888888889,0.0,11.9961776733398,39.6570434570312,8.39273356401384,12.0,2.42410349845886,0.519747376441956,2.0,5.5,2.73508024215698,0.0,10.5157642364502,0.0,8.69190216064453,0.16666667163372,7.40738010406494,14.4929752349854,0.622008442878723,0.237823992967606,2.0,5.95100212097168,21.0,6.0,189.00129699707,0.0,4.35023355484009,0.334428250789642,143.392364501953,4.0,2.929039478302,1267.42785644531,406.191864013672,0.0,0.0
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.709787964820862,555.568603515625,23.3269214630127,0.420026063919067,7.62167835235596,16.1604270935059,0.5,18.0,89.8364639282227,0.0,36.6006240844727,0.157735019922256,0.0,42.2837562561035,630.274291992188,0.0,0.111535504460335,-3.40459990501404,0.0,0.0,3.14575481414795,-41.7118148803711,32.67,0.0,0.0788675099611282,-4.51685619354248,6.7649998664856,0.0,0.0,2.0,0.0618683211505413,5.3007,18.0,0.0443710125982761,-0.0366798937320709,50.7393760681152,0.0,0.492799282073975,0.843794882297516,15.0588235855103,0.0339780114591122,0.0,224.177994728088,0.0,0.0,0.0,15.0,-0.0256960652768612,0.0,0.0,0.348461717367172,-0.00233474373817444,0.246399641036987,0.893557667732239,0.0,0.881471157073975,0.0,67.0878677368164,0.0256403107196093,3.0,1.0,0.141421362757683,-66.180419921875,7.85312223434448,3.0,0.0,-7.16649341583252,0.168252915143967,5.35199308395386,3.65859222412109,0.0,0.0,3.47465872764587,11.5913009643555,0.0,23.0691928863525,0.0666666701436043,2.22244310379028,59.9039001464844,1.0,14.0,32.6699981689453,4.14462566375732,0.0455642491579056,1.44650459289551,413.0,0.347777634859085,354.9619140625,18.3869972229004,0.0,0.0,0.934444844722748,350.160583496094,0.106442339718342,0.0,0.598252296447754,10.1855020523071,0.0,0.0,-0.105002574622631,1.38907015323639,0.0,2095.03002929688,1.0,-0.0113704362884164,0.0,14.0,0.173629969358444,79.503,0.536317586898804,13.0,19.4944458007812,16.0168190002441,18.2458248138428,0.823529411764706,1.0,16.0,0.0,-0.275305777788162,18.0520210266113,0.649164915084839,50.0,1.02360343933105,2.77999997138977,16.9965553283691,18.0,1.0,11.9989995956421,14.6644620895386,15.0588235294118,0.0,0.288675129413605,0.43272653222084,1.0,15.0,0.928344547748566,12.0,6.1911826133728,0.0,21.215217590332,0.0,4.24740028381348,0.0,0.0,0.158592119812965,2.0,2.53791379928589,3.0,1.0,181.76399230957,0.0,1.66957592964172,0.0,496.098541259766,14.0,1.09218013286591,621.7490234375,563.186401367188,0.0,0.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,269.568267822266,58.4163551330566,0.380357980728149,7.19338083267212,23.5204296112061,0.400000005960464,9.0,6.86027526855469,0.0,9.27044868469238,0.203561648726463,0.0,48.841423034668,223.48274230957,0.0,0.151606187224388,-0.114100001752377,0.0,0.0,3.2210738658905,-59.373420715332,96.98,0.0,0.0591247007250786,-12.4972705841064,-0.857999980449677,2.0,0.0,2.0,0.255220711231232,-0.5451,9.0,0.11352426558733,-0.131692856550217,15.6535511016846,0.0,1.08925569057465,0.612038195133209,4.83950614929199,0.0570121109485626,0.0,126.05099773407,0.646330416202545,0.0,1.0,3.55555558204651,-0.0194794684648514,0.0,0.0,1.20710682868958,-0.117917880415916,0.804737865924835,0.619190871715546,0.0,0.752711057662964,0.0,136.379104614258,0.065675713121891,6.0,1.0,0.120710678398609,-165.78742980957,2.21224331855774,6.0,0.0,-34.895923614502,0.324373096227646,1.25200533866882,1.46708202362061,0.0158113874495029,0.0,0.654852211475372,0.0130188101902604,134.647064208984,4.99741125106812,0.0,0.280117720365524,29.1236000061035,0.666666686534882,4.0,96.9800033569336,0.0,0.192047834396362,0.065618097782135,63.0,0.194680511951447,79.41552734375,2.96300196647644,0.0,0.0,0.0,96.540428161621,0.380809158086777,0.0,0.0,8.42336654663086,0.0,0.0,-0.462925553321838,1.26799869537354,0.0,153.059997558594,0.624027192592621,-0.09743931889534,0.0,2.0,0.233517661690712,29.9423,0.445632249116898,2.0,12.4033708572388,16.0169315338135,10.0761938095093,0.5,1.0,9.0,0.0,-0.394356518983841,11.8510341644287,5.41333723068237,16.0,0.567327439785004,1.12999999523163,11.7955665588379,9.0,1.0,11.9989995956421,10.0438623428345,4.83950617283951,0.0,0.5,0.442008435726166,1.0,3.55555555555556,2.68160247802734,0.0,3.20102000236511,0.0,1.0,0.0,2.12665247917175,0.81649661064148,0.16666667163372,0.293568402528763,0.0,1.37965285778046,6.0,4.0,14.3238401412964,0.0,0.537457466125488,0.375972777605057,85.3715896606445,4.0,0.0,435.355682373047,221.750686645508,0.0,0.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,80.4657363891602,15.6491241455078,0.133333265781403,7.50088262557983,9.95628547668457,0.25,0.0,6.51430225372314,,8.74565601348877,0.19245009124279,0.0,29.2350959777832,301.822631835938,0.0,0.16666667163372,1.84979999065399,6.0,1.0,5.76818132400513,-11.4774332046509,0.0,0.0,0.128300055861473,-1.71822762489319,2.47399997711182,,0.0,1.0,0.00145821506157517,1.995,5.14285707473755,0.0197789892554283,-0.000488055811729282,17.6543445587158,0.0,0.40824830532074,0.517741560935974,2.34375,-0.000225165713345632,0.0,84.076997756958,0.0,0.0,0.0,1.5,-1.5397899915115e-05,0.0,0.0320750139653683,0.433012694120407,-4.88075784232933e-07,0.40824830532074,0.679076910018921,0.0320750139653683,0.26659944653511,,96.8618469238281,0.0329872071743011,0.0,,0.16666667163372,-38.0270805358887,2.41068363189697,0.0,0.0,-5.6928391456604,0.157267838716507,1.65470051765442,1.72858834266663,0.0,5.0,0.940455734729767,3.42176008224487,0.0,5.28810548782349,0.0,0.534377872943878,35.2378005981445,0.333333343267441,0.0,0.0,1.85053586959839,0.157976180315018,0.303561210632324,45.0,0.240004003047943,61.8618011474609,3.45492386817932,0.0,1.0,0.0641500279307365,24.2863807678223,0.320923089981079,0.0,0.0,3.00503206253052,0.102062076330185,,-0.125991493463516,1.16963672637939,0.102062076330185,183.0,1.0,-0.0188615377992392,0.0,0.0,0.0899037942290306,31.179,0.568042695522308,0.0,7.0,12.1500682830811,7.0,0.0,,5.0,0.0,-0.210179626941681,8.0,5.38604307174683,15.0,0.104593388736248,2.23000001907349,5.0,5.14285714285714,0.0,11.8500003814697,1.0,2.34375,5.0,0.288675129413605,0.468260794878006,,1.5,3.38641929626465,0.0,2.74318218231201,,6.08364343643188,0.0,1.89384686946869,3.04182171821594,0.0,0.3268823325634,1.0,1.30671286582947,6.0,0.0,12.4270544052124,,0.901047587394714,0.0,108.098930358887,0.0,0.20412415266037,118.492820739746,204.96076965332,0.0,
+InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,2.56253910064697,1015.61145019531,56.7814064025879,0.513776421546936,10.1582145690918,18.0223770141602,0.400000005960464,2.0,53.9286956787109,0.0,38.2025871276855,2.59340453147888,2.0,107.800575256348,457.747741699219,0.0,2.49055099487305,0.391999989748001,0.0,0.0,5.13697290420532,-259.898590087891,94.34,2.0,2.71952247619629,-23.2829322814941,1.02699995040894,1.0,0.0,6.0,0.870891332626343,1.1616,22.2908096313477,0.136998936533928,-0.450433939695358,57.355411529541,0.0,6.38302421569824,0.864997386932373,9.46745586395264,0.0119366915896535,7.17539262771606,338.209991455078,1.09913980960846,0.0,5.0,5.51770114898682,0.0978848561644554,2.11227893829346,0.0,7.42681550979614,-0.145314767956734,9.33353137969971,0.701261341571808,0.0,1.6906852722168,0.0,179.455276489258,0.0300017949193716,6.0,3.0,1.30723750591278,-432.652404785156,8.83952713012695,6.0,0.0645497217774391,-38.7590293884277,0.157188579440117,7.18122243881226,3.44204235076904,0.350518107414246,0.0,5.14895248413086,0.153663992881775,142.962188720703,14.1613359451294,0.928317785263062,2.91905474662781,94.714599609375,0.666666686534882,0.0,93.1399993896484,5.73597860336304,0.121882624924183,1.97462999820709,423.0,0.214956417679787,253.051849365234,8.77920532226562,0.0,6.37799167633057,1.23979723453522,610.087890625,0.298738658428192,0.0,0.749907076358795,10.8262205123901,0.0,0.0,-0.720235109329224,1.41816961765289,0.0,2266.07006835938,0.762011289596558,-0.0645220354199409,0.200000002980232,2.0,0.294287651777267,92.9477,0.50490128993988,5.0,31.0068016052246,16.0066528320312,30.1552925109863,0.0,1.0,49.0,0.0,-0.379093617200851,44.8664131164551,3.55885887145996,53.0,1.94008803367615,2.77999997138977,57.9655265808105,22.2908093278464,0.0,11.9884271621704,56.3021469116211,9.46745562130178,3.0,2.53575944900513,0.399491846561432,0.0,5.51770095793419,0.183986112475395,3.0,11.456976890564,0.0,5.49202013015747,0.16666667163372,9.71830940246582,14.7560434341431,1.18995404243469,0.243059158325195,4.0,6.34292984008789,5.0,7.0,126.716384887695,0.0,4.81333684921265,0.237988710403442,241.799377441406,0.0,3.73782420158386,1448.26379394531,421.254638671875,2.0,2.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,110.094078063965,27.0774402618408,0.363614022731781,5.12611818313599,14.0577716827393,0.333333343267441,5.0,3.11971354484558,0.0,8.17724227905273,,0.0,29.7707080841064,347.665771484375,0.0,,-1.0025999546051,0.0,0.0,3.32837200164795,-12.5081453323364,41.11,0.0,,-4.52649307250977,0.23199999332428,0.0,0.0,0.0,0.125866964459419,0.7317,5.0,0.0666090250015259,-0.0210136231034994,10.5227575302124,,,0.643978536128998,2.25,-0.0511213056743145,0.0,68.0349988937378,0.0,,0.0,4.0,0.00920144189149141,0.0,,,0.0,,0.753699541091919,,0.316666394472122,0.0,85.6302490234375,0.0404347293078899,2.0,1.0,,-35.9775009155273,,2.0,,-13.0196676254272,0.427681505680084,,0.56485778093338,,0.0,,1.00520670413971,0.0,4.32079601287842,0.333333343267441,,14.775899887085,0.5,0.0,29.4300003051758,0.0,0.163119152188301,,19.0,0.351995706558228,91.1007843017578,3.4681339263916,,0.0,,38.2759437561035,0.246300488710403,,,4.88740634918213,,0.0,-0.103483006358147,1.41094601154327,,80.0299987792969,1.0,-0.0374488011002541,0.0,0.0,0.125091403722763,20.071,0.714796543121338,0.0,6.49444532394409,15.9949159622192,5.24582433700562,0.0,0.0,2.0,0.0,-0.17974004149437,5.21792840957642,12.1176023483276,11.0,0.28780397772789,1.35000002384186,2.33209204673767,5.0,1.0,11.9938325881958,0.0,2.25,0.0,,0.3325355052948,1.0,4.0,7.76150417327881,0.0,,0.0,0.0,,,0.0,,0.130730032920837,2.0,,3.0,1.0,8.00431823730469,0.0,,0.0,176.4052734375,0.0,,146.071578979492,262.035522460938,0.0,0.0
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,1.27523279190063,531.117980957031,79.1849899291992,0.487584680318832,10.3081569671631,27.1506729125977,0.5,7.0,47.8892364501953,0.0,24.5489330291748,0.743748545646667,0.0,161.647109985352,459.8642578125,0.0,1.05117642879486,1.87860000133514,6.0,2.0,3.77535319328308,-247.235656738281,43.37,1.0,1.15451741218567,-31.8226089477539,3.21099996566772,1.0,1.0,4.0,0.373131155967712,2.0432,17.0526313781738,0.0440168380737305,-0.168569728732109,44.3730659484863,0.0,1.66449689865112,0.825741112232208,9.83364868164062,-0.0904469639062881,0.685006737709045,285.064992904663,0.5,0.0,1.0,6.81656789779663,0.125722497701645,0.0,0.0277777779847383,2.31749081611633,-0.0274673625826836,2.72201633453369,0.567808628082275,0.0320644564926624,0.868450582027435,0.0,264.315155029297,0.044395063072443,2.0,1.0,0.36873984336853,-404.264099121094,7.41583490371704,3.0,0.0,-52.0343170166016,0.216754674911499,5.03468084335327,2.42676877975464,0.0372678004205227,4.0,3.20450973510742,3.52913784980774,151.705368041992,17.5770587921143,0.0,2.29928851127625,81.5868988037109,1.0,9.0,40.5400009155273,0.0,0.169248566031456,1.51010203361511,343.0,0.363438963890076,212.370315551758,14.3766031265259,0.0,0.0,0.877377927303314,324.815643310547,0.432191401720047,0.0,0.436116397380829,16.6045265197754,0.0833333358168602,0.0,-0.661027073860168,1.57925724983215,0.107038088142872,1102.05004882812,0.751940965652466,-0.0850832238793373,0.0,4.0,0.258930623531342,78.7265,0.60294896364212,7.0,36.3344345092773,34.970157623291,24.0662136077881,0.473684210526316,1.0,23.0,0.0,-0.331600069999695,29.0068683624268,10.6297807693481,38.0,0.773686528205872,2.45000004768372,28.8810997009277,17.0526315789474,0.0,11.9985179901123,30.6373195648193,9.8336483931947,5.0,0.945705771446228,0.488723665475845,0.0,6.81656804733728,4.87021493911743,3.0,7.44298601150513,0.0,15.6577882766724,0.0,5.2708568572998,10.6466913223267,0.0833333358168602,0.138064563274384,0.0,4.12040996551514,7.0,3.0,92.4592056274414,2.0,3.07757043838501,0.248059034347534,82.9393615722656,9.0,2.05220913887024,935.382080078125,347.254516601562,0.0,0.0
+InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,1.46201717853546,345.606140136719,43.3193740844727,0.226089552044868,10.8606195449829,19.1536617279053,0.444444447755814,7.0,28.3523445129395,0.0,15.7168626785278,0.958498179912567,0.0,107.228591918945,445.479858398438,0.0,1.17843973636627,1.01590001583099,10.0,0.0,3.32342195510864,-131.582397460938,106.39,0.0,1.17527985572815,-12.0169591903687,1.67499995231628,1.0,0.0,0.0,0.232532426714897,2.455,12.4567470550537,0.0255394876003265,-0.187744572758675,30.7451362609863,0.0,2.42963314056396,0.953749358654022,5.55765581130981,0.168596476316452,2.67269611358643,228.191997528076,0.25,0.0684653222560883,2.0,3.02972650527954,-0.151890367269516,0.0,0.137453347444534,3.2659478187561,0.0579595826566219,3.75915741920471,0.566368699073792,0.165573254227638,0.695002675056458,0.0,215.633178710938,0.0385173857212067,6.0,1.0,0.508522272109985,-264.60791015625,5.22352361679077,7.0,0.0,-24.1657123565674,0.272187381982803,3.99032306671143,1.72009789943695,0.0656435489654541,0.0,2.8204391002655,1.03205275535583,51.793285369873,15.2342662811279,0.0,1.93513536453247,30.6247997283936,0.800000011920929,3.0,106.389999389648,0.534522473812103,0.197726115584373,1.23141872882843,238.0,0.396163046360016,140.051986694336,13.125093460083,0.0,0.970983564853668,0.668068289756775,171.860656738281,0.433631271123886,0.096225045621395,0.395653486251831,9.52460193634033,0.287457466125488,1.0,-0.53211784362793,1.31253051757812,0.397697448730469,436.070007324219,0.895845413208008,-0.0485964566469193,0.0,0.0,0.259288936853409,62.9018,0.627106249332428,0.0,25.1166439056396,31.9720726013184,22.5822277069092,0.176470588235294,1.0,21.0,0.965489387512207,-0.354671210050583,33.6116142272949,8.16242218017578,25.0,0.389075338840485,1.67999994754791,29.4144744873047,12.4567474048443,1.5,11.9962682723999,25.2457790374756,5.55765595463138,4.0,1.00886201858521,0.459334760904312,2.0,3.02972651605232,0.702658832073212,0.0,6.74056482315063,0.0,3.96540641784668,0.0,5.65913534164429,5.61932992935181,0.25,0.11290979385376,1.0,4.21049928665161,15.0,4.0,52.370548248291,0.0,3.02671766281128,0.104154601693153,66.0067672729492,3.0,1.99130082130432,610.214050292969,281.639953613281,1.0,0.0
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,169.627334594727,28.1503257751465,0.358767777681351,9.49644947052002,13.2792749404907,0.333333343267441,0.0,7.42842197418213,0.0,15.8520698547363,0.883489549160004,1.0,30.1315860748291,308.568603515625,0.0,0.749136328697205,0.947700023651123,5.0,0.0,6.20124530792236,-21.9423770904541,56.62,0.0,0.346410155296326,-4.84058284759521,-0.0450000017881393,0.0,0.0,2.0,0.166126951575279,0.7088,5.14285707473755,0.097863033413887,-0.149864181876183,18.8079299926758,0.0,1.13807117938995,0.648057460784912,1.85185182094574,0.0878226011991501,0.0,108.125,0.0,0.0645497217774391,0.0,0.959999978542328,-0.0210218951106071,0.0,0.151152268052101,1.04044008255005,0.0,0.471404522657394,0.715612828731537,0.0866025388240814,0.521122515201569,0.0,92.569091796875,0.0407960750162601,2.0,0.0,0.355779260396957,-67.4105224609375,2.93846535682678,3.0,0.0,-14.8710508346558,0.40080863237381,2.29753971099854,2.21613001823425,0.122474484145641,0.0,1.78574120998383,0.898135304450989,16.9351482391357,5.04720401763916,0.0,0.892693340778351,33.3986015319824,0.5,0.0,56.6199989318848,0.81649661064148,0.170866325497627,0.302304536104202,36.0,0.0972921550273895,75.8211059570312,2.33713912963867,0.0,0.5,0.0866025388240814,55.2143325805664,0.284387171268463,0.117851130664349,0.0,4.32245397567749,0.235702261328697,1.0,-0.207095995545387,1.21645212173462,0.117851130664349,247.029998779297,0.947972476482391,-0.0456862635910511,0.0,0.0,0.14726722240448,30.46,0.488924950361252,2.0,13.847728729248,31.972677230835,9.50071144104004,0.0,1.0,5.0,0.0,-0.291982769966125,13.9192867279053,5.44200754165649,17.0,0.493934690952301,1.57000005245209,10.1755409240723,5.14285714285714,0.5,11.9985370635986,0.0,1.85185185185185,0.0,0.471404522657394,0.368759423494339,0.0,0.96,2.96723175048828,0.0,2.88547134399414,0.0,1.0,0.0,2.29033637046814,1.0,0.16666667163372,0.439080744981766,1.0,1.33083724975586,0.0,2.0,15.0339136123657,0.0,0.471404522657394,0.0520275048911572,140.365570068359,0.0,0.117851130664349,237.037857055664,232.934661865234,1.0,0.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,1.38631558418274,346.875885009766,44.3694343566895,0.356583535671234,9.70891571044922,19.3355255126953,0.5,5.0,30.0909690856934,,15.2612771987915,0.570337891578674,0.0,76.3515853881836,366.065521240234,0.0,0.765579283237457,1.73619997501373,11.0,1.0,4.77080821990967,-93.7604370117188,41.82,0.0,0.857429087162018,-11.3042058944702,2.29200005531311,1.0,0.0,0.0,0.27905410528183,2.7624,11.484375,0.0762230679392815,-0.258491635322571,31.1587238311768,0.0,1.81439781188965,0.699252307415009,5.36507940292358,0.199997544288635,3.14734530448914,190.136995315552,0.0,0.0,1.0,2.76543211936951,-0.0879223123192787,0.5,0.0518340393900871,2.83498930931091,0.00060497474623844,3.97108125686646,0.625548720359802,0.0675251036882401,0.768179535865784,0.0,169.08561706543,0.0428197979927063,3.0,0.0,0.255252510309219,-207.638687133789,4.62404251098633,3.0,0.0,-25.0339088439941,0.264996498823166,3.08552765846252,2.96409726142883,0.0410666055977345,7.0,2.14216327667236,3.01439046859741,85.4902267456055,11.0552406311035,0.0,1.42868208885193,63.7247009277344,1.0,2.0,41.8199996948242,1.07576775550842,0.230691328644753,0.969816863536835,194.0,0.241744995117188,127.551002502441,7.24847888946533,0.0,1.01626551151276,0.464180260896683,156.6337890625,0.374451279640198,0.0,0.250395506620407,8.7310676574707,0.151374712586403,0.0,-0.459829568862915,1.32138526439667,0.251375645399094,519.030029296875,0.810676217079163,-0.0554392449557781,0.0,0.0,0.283342331647873,60.5638,0.566929399967194,0.0,16.9089260101318,15.995922088623,17.3286457061768,0.125,0.0,21.0,0.0,-0.325481712818146,23.5455856323242,11.4635887145996,26.0,0.842664301395416,2.45000004768372,23.1587371826172,11.484375,0.0,11.8500003814697,18.9928302764893,5.36507936507936,8.0,0.75809121131897,0.397872269153595,1.0,2.76543209876543,0.82706218957901,0.0,6.14849710464478,0.0,8.73702907562256,0.0,5.12524175643921,11.1401453018188,0.136082768440247,0.26811695098877,1.0,4.04780149459839,14.0,2.0,59.2510185241699,,3.36411070823669,0.189323753118515,113.384498596191,2.0,2.09264492988586,554.514526367188,282.470123291016,0.0,1.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.668470025062561,253.212158203125,54.0904998779297,0.125000014901161,7.54720163345337,24.8332290649414,0.400000005960464,0.0,8.58684635162354,0.0,10.3912420272827,0.343271672725677,0.0,39.755615234375,230.127166748047,0.0,0.418364018201828,-0.356000006198883,6.0,3.0,4.73680686950684,-41.6264038085938,38.69,0.0,0.357420712709427,-10.3600997924805,1.14199995994568,1.0,0.0,0.0,0.358482718467712,1.1209,6.69421482086182,0.016303401440382,-0.242228090763092,18.7267570495605,0.0,1.29197371006012,0.73182600736618,2.55999994277954,0.0846905708312988,1.65096366405487,132.073996543884,0.0,0.0294627826660872,0.0,1.24099719524384,-0.0559304244816303,0.447213590145111,0.0580769516527653,1.95425176620483,0.0349875167012215,2.23966002464294,0.68294233083725,0.058547168970108,0.715079665184021,0.0,112.271202087402,0.0701298788189888,3.0,0.0,0.192386731505394,-117.55436706543,2.94723916053772,3.0,0.0,-29.2572708129883,0.344112575054169,2.03756427764893,1.78105938434601,0.0138888889923692,3.0,1.35615253448486,0.126736000180244,123.976257324219,6.34335374832153,0.0,0.885225236415863,38.6888008117676,0.666666686534882,0.0,38.689998626709,0.0,0.207999840378761,0.499630033969879,86.0,0.277190685272217,85.6336135864258,4.45887613296509,0.0,0.0,0.21403905749321,89.6632843017578,0.31705766916275,0.117851130664349,0.0907282754778862,8.79353141784668,0.234708055853844,0.0,-0.331977516412735,1.10679316520691,0.330230087041855,199.029998779297,0.649886846542358,-0.0826235190033913,0.5,0.0,0.215978667140007,34.2298,0.542904615402222,1.0,12.3234071731567,15.996919631958,12.6604595184326,0.0,0.0,11.0,0.0,-0.3603635430336,17.7670211791992,12.1323194503784,16.0,0.103418245911598,1.89999997615814,12.9925518035889,6.69421487603306,0.0,11.8500003814697,7.77074480056763,2.56,6.0,0.622008442878723,0.438888520002365,0.0,1.2409972299169,8.03401374816895,0.0,4.36928701400757,0.0,2.44948983192444,0.0,3.55187177658081,6.89817905426025,0.0833333358168602,0.280775666236877,0.0,2.93724489212036,9.0,0.0,15.7514982223511,0.0,2.07214522361755,0.350113123655319,129.561004638672,0.0,1.23621129989624,370.766510009766,241.832214355469,1.0,2.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,53.2003173828125,21.7913875579834,0.352950394153595,8.19937992095947,8.67843627929688,0.25,0.0,4.67190074920654,,5.88603496551514,0.218217894434929,0.0,40.611270904541,281.680511474609,0.0,0.188982233405113,1.77209997177124,6.0,1.0,5.88618183135986,-15.712329864502,0.0,0.0,0.145478591322899,-3.69366240501404,1.60399997234344,,0.0,0.0,0.0253398139029741,2.34,5.14285707473755,2.66106003898869e-09,-0.00822960771620274,16.0739650726318,0.0,0.40824830532074,0.436286270618439,2.34375,-0.0041178073734045,0.0,107.518997192383,0.0,0.0,0.0,1.5,-0.000310150673612952,0.0,0.0320750139653683,0.433012694120407,-1.23409672596608e-05,0.40824830532074,0.488161414861679,0.0363696478307247,0.188867583870888,,144.174957275391,0.0308095030486584,0.0,,0.188982233405113,-55.7806816101074,2.4776303768158,0.0,0.0,-13.1129503250122,0.337058454751968,1.73200392723083,2.0351574420929,0.0,5.0,0.985086858272552,3.14033842086792,0.0,4.33075428009033,0.0,0.560145676136017,35.6720008850098,0.333333343267441,0.0,0.0,0.0,0.187653392553329,0.31843826174736,45.0,0.14755143225193,38.7326316833496,2.29559659957886,0.0,0.0,0.0727392956614494,14.9854917526245,0.511838614940643,0.0,0.0,2.44454622268677,0.102062076330185,,-0.198028191924095,1.32158041000366,0.102062076330185,102.01000213623,1.0,-0.0465525686740875,0.0,0.0,0.101906009018421,31.452,0.444301098585129,0.0,14.7127532958984,34.9688529968262,8.95173740386963,0.0,,5.0,0.0,-0.199085682630539,11.9034748077393,23.8549060821533,12.0,1.15243965481682e-08,2.00999999046326,8.90347480773926,5.14285714285714,0.0,11.8500003814697,2.95173740386963,2.34375,6.0,0.288675129413605,0.524328827857971,,1.5,0.920625567436218,0.0,2.74318218231201,0.0,6.08364343643188,0.0,1.89384686946869,3.04182171821594,0.0,0.469931423664093,0.0,1.30671286582947,6.0,0.0,9.00265502929688,,0.901047587394714,0.0,-6.66940498352051,0.0,0.20412415266037,108.980995178223,137.505554199219,0.0,
+InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,1.34123980998993,1005.62524414062,71.178840637207,0.462965428829193,10.9036626815796,31.9057788848877,0.461538463830948,5.0,44.5802459716797,3.0,32.8705558776855,1.25884675979614,4.0,108.100326538086,492.911163330078,0.0,2.01977753639221,-0.150399997830391,10.0,0.0,5.40211343765259,-263.779968261719,220.4,0.0,1.70295691490173,-23.3313522338867,-0.250999987125397,0.0,0.0,6.0,0.400347799062729,1.2275,16.3718814849854,0.120347782969475,-0.288302630186081,48.0094451904297,0.0,2.04248833656311,0.588171660900116,8.44444465637207,0.0832501947879791,2.12515473365784,316.356000900269,0.0,0.246399641036987,1.0,5.731529712677,0.00632217526435852,0.0,0.284187465906143,2.99949240684509,0.0171732269227505,2.52201461791992,0.693707227706909,0.277662605047226,1.69274306297302,0.0,181.962493896484,0.0537061728537083,9.0,0.0,0.57284140586853,-444.014007568359,9.38737010955811,11.0,0.0,-39.273063659668,0.128129065036774,7.46866369247437,4.02593755722046,0.0240562614053488,0.0,5.88221168518066,0.0226201601326466,101.169097900391,12.4966592788696,0.0,4.74275922775269,83.9918975830078,0.857142865657806,8.0,220.399993896484,0.0,0.0776097401976585,2.94334697723389,434.0,0.168118312954903,244.8310546875,6.96677589416504,0.0,0.0,2.08979415893555,597.422119140625,0.306292772293091,0.235702261328697,1.42625081539154,18.9545936584473,0.367851138114929,5.0,-0.747397303581238,1.5994393825531,0.308222562074661,1469.10998535156,0.829704642295837,-0.0661073327064514,0.0,2.0,0.14423705637455,86.6239,0.610482752323151,4.0,41.2631645202637,31.9742660522461,33.7341079711914,0.380952380952381,0.0,21.0,2.01364183425903,-0.312852382659912,43.2590675354004,1.64911234378815,42.0,1.50394523143768,1.24000000953674,36.5402870178223,16.3718820861678,0.0,11.9985609054565,36.0811233520508,8.44444444444444,0.0,1.21886551380157,0.525991201400757,0.0,5.7315296566077,0.338226616382599,1.0,8.48093032836914,2.0,2.40685200691223,0.0,6.18097400665283,5.34212827682495,0.117851130664349,0.322161138057709,0.0,4.98884916305542,4.0,8.0,99.2592697143555,0.0,2.96899318695068,0.170295342803001,230.155303955078,8.0,1.96641004085541,1449.63928222656,412.117797851562,2.0,0.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.16666667163372,282.519866943359,48.4450187683105,0.572534441947937,9.13381862640381,16.6081295013428,0.428571432828903,10.0,15.4136590957642,1.0,16.7896919250488,0.251847326755524,1.0,55.3478965759277,276.341094970703,0.0,0.199702873826027,-0.479900002479553,0.0,0.0,4.083909034729,-64.4780654907227,93.07,1.0,0.206968367099762,-12.286789894104,-1.49500000476837,1.0,1.0,3.0,0.267620921134949,-1.51,10.0,0.108524732291698,-0.100243918597698,24.8323097229004,0.0,1.20710682868958,0.784647762775421,5.76000022888184,-0.0597582273185253,1.0,150.137998580933,0.5,0.0,1.0,5.53086423873901,0.0223692487925291,0.0,0.0,0.617851138114929,-0.0409503616392612,0.603553414344788,0.628391563892365,0.0,0.732050776481628,0.0,143.414581298828,0.0430341176688671,2.0,1.0,0.170555755496025,-167.072189331055,4.39714527130127,3.0,0.0,-31.8368892669678,0.283540487289429,3.32417607307434,1.72283661365509,0.0215165745466948,0.0,2.02714014053345,0.230304002761841,109.588241577148,7.96854066848755,0.0,1.18738877773285,40.1720008850098,0.75,5.0,88.620002746582,1.31037068367004,0.236818790435791,0.670563280582428,98.0,0.256452858448029,93.5935592651367,5.38091993331909,0.0,0.365148365497589,0.376270294189453,109.032707214355,0.371608406305313,0.0,0.106932736933231,6.40956449508667,0.0,0.0,-0.432908773422241,1.54468381404877,0.0,394.040008544922,0.716040670871735,-0.0824940875172615,0.0,4.0,0.295259267091751,42.1196,0.604347229003906,3.0,18.036678314209,31.9720706939697,13.169939994812,0.555555555555556,0.0,9.0,0.0,-0.349697142839432,15.1105937957764,8.59170532226562,23.0,0.864783704280853,1.67999994754791,12.6070861816406,10.0,0.0,11.9963550567627,10.4474334716797,5.76,0.0,0.569035589694977,0.367802113294601,0.0,5.53086419753086,0.707525014877319,2.0,3.71708273887634,1.0,1.65096366405487,0.0,2.40109062194824,2.40685200691223,0.235702261328697,0.216204792261124,1.0,1.0496461391449,3.0,3.0,31.3991317749023,0.0,0.607710719108582,0.283959329128265,99.1001663208008,5.0,0.394337564706802,449.592071533203,242.514755249023,0.0,0.0
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,7.29618787765503,2601.65502929688,149.014083862305,0.222470730543137,12.9514112472534,60.7092628479004,0.481481492519379,3.0,472.658721923828,0.0,44.7465896606445,3.23224592208862,0.0,693.6357421875,975.701110839844,0.0,4.06293201446533,-1.88810002803802,30.0,13.0,5.68001699447632,-2990.27075195312,300.12,0.0,4.86144018173218,-104.868202209473,1.7610000371933,2.0,2.0,0.0,0.799734055995941,8.5472,41.6288070678711,0.00349796004593372,-0.212200790643692,99.1574096679688,0.0,9.75463104248047,0.945736169815063,18.0697269439697,-0.092287115752697,18.88157081604,710.563988685608,4.25197792053223,0.0,3.0,10.5024003982544,-0.193650022149086,0.0,0.147771224379539,15.1041641235352,-0.0661605224013329,22.2847156524658,0.508172631263733,0.211281001567841,2.19073748588562,0.0,584.079650878906,0.0511205568909645,14.0,5.0,1.86473214626312,-2517.97314453125,16.5666046142578,16.0,0.0646305605769157,-88.304817199707,0.0701452046632767,12.7015790939331,6.29541301727295,0.31756791472435,17.0,8.55436515808105,3.56492161750793,211.869384765625,78.2580261230469,0.0,5.8026647567749,203.248397827148,0.928571403026581,9.0,294.459991455078,0.0,0.0689190328121185,3.99051833152771,2337.0,0.437043309211731,716.687927246094,71.6888656616211,0.0,0.0,2.29762935638428,3089.64892578125,0.491827338933945,0.0,1.47760057449341,72.0965347290039,0.427491962909698,1.0,-2.12027263641357,1.1603661775589,0.787201344966888,4404.18017578125,0.821594297885895,-0.0743575394153595,0.0,0.0,0.298490583896637,193.9072,0.547856092453003,0.0,72.9166793823242,31.9730758666992,78.585693359375,0.157894736842105,0.0,90.0,2.27475023269653,-0.303004264831543,101.971138000488,1.43583297729492,79.0,0.273743450641632,3.22000002861023,112.312637329102,41.6288088642659,0.0,11.8500003814697,117.219635009766,18.0697278911565,30.0,5.53934621810913,0.390039324760437,5.0,10.5024005486968,0.0831419602036476,0.0,24.2530994415283,3.0,19.4880809783936,0.577350258827209,19.0266170501709,39.8838005065918,1.34550678730011,0.0804443135857582,0.0,15.8087511062622,52.0,16.0,674.460144042969,0.0,13.1508207321167,0.178405731916428,19.4111976623535,9.0,9.19588184356689,5119.62841796875,603.490844726562,0.0,0.0
+InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,2.0722393989563,1280.6240234375,54.3181076049805,0.413876354694366,9.4650993347168,29.2970333099365,0.470588237047195,5.0,82.7066802978516,0.0,41.0854187011719,1.05574464797974,1.0,96.3663864135742,623.324584960938,0.090909093618393,1.45271718502045,-1.80219995975494,11.0,2.0,4.3419451713562,-222.3857421875,79.87,0.0,1.51280200481415,-17.3602313995361,1.05599999427795,1.0,0.0,7.0,0.561092436313629,1.7483,20.7270412445068,0.0741874650120735,-0.313222765922546,61.2145843505859,0.0,2.60092878341675,0.803520321846008,11.1111106872559,0.0247021354734898,1.20342600345612,330.241992950439,0.0,0.0322748608887196,1.0,6.84297513961792,-0.06329395622015,0.111111111938953,0.176365107297897,3.91007947921753,0.0447469837963581,4.62159204483032,0.799817323684692,0.154757931828499,1.84574687480927,0.0,138.891632080078,0.0422254353761673,4.0,0.0,0.607871890068054,-320.521697998047,9.60249137878418,5.0,0.0,-25.0210762023926,0.17017275094986,6.95916938781738,6.91005849838257,0.025000000372529,4.0,4.73915815353394,3.2479248046875,70.4997100830078,17.211483001709,0.0,3.36687994003296,99.2518005371094,0.888888895511627,8.0,72.3600006103516,1.55316507816315,0.090940110385418,2.27283525466919,736.0,0.143249735236168,385.025787353516,9.0245475769043,0.0,0.854574024677277,1.10146379470825,888.528137207031,0.20018270611763,0.096225045621395,0.64728307723999,20.3269939422607,0.417703211307526,2.0,-0.46196374297142,1.48331964015961,0.490369111299515,2831.07006835938,0.89838969707489,-0.0360625497996807,0.0,3.0,0.165755107998848,98.3364,0.530203938484192,10.0,29.3488788604736,15.9959297180176,31.0181159973145,0.285714285714286,2.0,33.0,1.31037068367004,-0.392804265022278,40.263988494873,3.59597444534302,57.0,1.27687621116638,2.77999997138977,37.1250495910645,20.7270408163265,1.4633172750473,11.8999996185303,31.1003189086914,11.1111111111111,5.0,1.21886551380157,0.539239346981049,1.0,6.84297520661157,0.0,4.0,10.7594470977783,0.0,19.8612461090088,0.0,8.69339942932129,11.4403142929077,0.117851130664349,0.401479572057724,1.0,6.99975633621216,7.0,6.0,179.544357299805,0.0,5.34483909606934,0.101610317826271,416.041076660156,8.0,3.19776630401611,1601.14575195312,554.932678222656,2.0,1.0
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.946699976921082,445.305480957031,39.2997589111328,0.442739814519882,13.1162538528442,19.4619693756104,0.444444447755814,3.0,24.0689926147461,1.0,28.703311920166,1.58054578304291,0.0,66.4966583251953,433.666931152344,0.333333343267441,2.04629731178284,1.17110002040863,0.0,0.0,5.98605394363403,-86.7827911376953,82.33,0.0,2.25974726676941,-9.51823997497559,0.188999995589256,0.0,0.0,8.0,0.516918659210205,0.4597,11.484375,0.0914716795086861,-0.282930165529251,36.1126861572266,0.0,1.39616239070892,0.971194088459015,5.91499996185303,-0.218888372182846,0.0,232.244998931885,0.0,0.0,1.0,3.5,0.335050463676453,0.0,0.0912870913743973,1.9997581243515,-0.121891334652901,2.49206042289734,0.711149454116821,0.0787234753370285,0.928099870681763,0.0,138.591461181641,0.0405623838305473,6.0,0.0,0.721074879169464,-180.871566772461,6.41568565368652,6.0,0.0,-19.8377914428711,0.28964227437973,5.22879409790039,1.8383641242981,0.167705103754997,0.0,3.9660632610321,1.37147521972656,46.1364898681641,10.7181806564331,0.0,2.90135836601257,67.0607986450195,0.800000011920929,3.0,82.3300018310547,0.0,0.0859243348240852,1.93110454082489,223.0,0.302757531404495,163.714660644531,7.89940643310547,0.0,0.0,0.97795855998993,213.659088134766,0.288850516080856,0.0,0.599136173725128,9.33791923522949,0.20412415266037,0.0,-0.376970142126083,1.48485803604126,0.131094351410866,814.059997558594,0.90384292602539,-0.0413456633687019,0.111111111938953,0.0,0.148180171847343,60.5334,0.59697413444519,8.0,29.5244197845459,31.973072052002,23.6123294830322,0.1875,2.0,18.0,0.0,-0.37898325920105,35.8535461425781,6.50821113586426,31.0,0.980409979820251,1.78999996185303,31.5990962982178,11.484375,0.0,11.8999996185303,27.5719432830811,5.915,0.0,0.606493055820465,0.44514411687851,0.0,3.5,2.16446590423584,0.0,6.1151123046875,0.0,7.8177809715271,0.0,4.88443088531494,2.74635624885559,0.117851130664349,0.171518296003342,0.0,3.84427785873413,3.0,4.0,49.0246734619141,0.0,2.94460463523865,0.0961570665240288,202.620483398438,3.0,1.40857458114624,626.177062988281,341.211944580078,2.0,2.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,82.6707229614258,21.1072788238525,0.153854951262474,7.23342752456665,10.8503665924072,0.333333343267441,5.0,4.69115209579468,0.0,8.74565601348877,0.144337564706802,0.0,46.818000793457,360.201446533203,0.0,0.0,1.8614000082016,0.0,0.0,5.24886846542358,-16.8117809295654,0.0,2.0,0.0,-3.69455432891846,2.34800004959106,0.0,0.0,1.0,0.00146101729478687,1.7485,5.0,0.0280466750264168,-0.000482969044242054,14.1343441009521,0.0,0.40824830532074,0.597601294517517,2.25,-0.000239547895034775,0.0,60.0549983978271,0.0,0.0,1.0,4.0,-7.99172357801581e-06,0.0,0.0,0.0,0.0,0.0,0.639153897762299,0.0,0.229512482881546,0.0,129.977279663086,0.0301230512559414,0.0,0.0,0.20412415266037,-46.6732749938965,1.55047678947449,0.0,0.0,-10.2569122314453,0.274197518825531,1.05047678947449,1.64002048969269,0.0,0.0,0.348461717367172,3.46480989456177,0.0,4.31229257583618,1.14471423625946,0.0,24.5764007568359,0.5,1.0,0.0,1.88988161087036,0.171055272221565,0.0,19.0,0.193730294704437,82.9270706176758,2.55132627487183,0.0,2.38110160827637,0.0,29.778112411499,0.360846072435379,0.0,0.0,3.90831732749939,0.0,0.0,-0.129575490951538,1.21733927726746,0.0,124.0,1.0,-0.0284754894673824,0.0,4.0,0.0612239465117455,25.011,0.485876083374023,0.0,5.0,12.1100559234619,4.0,0.25,0.0,2.0,0.0,-0.159536510705948,4.0,6.08793878555298,13.0,0.12094546854496,2.00999999046326,2.0,5.0,0.0,11.8900003433228,0.0,2.25,1.0,0.40824830532074,0.577608168125153,0.0,4.0,4.66200256347656,0.0,1.80209517478943,0.0,0.0,0.0,0.81649661064148,1.0,0.0,0.380312919616699,1.0,0.0,4.0,0.0,9.50950813293457,0.0,0.0,0.0,100.246879577637,1.0,0.0,129.343994140625,230.224151611328,0.0,0.0
+InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,2.65693283081055,935.48681640625,52.1407165527344,0.478553026914597,10.6528272628784,18.6781425476074,0.375,0.0,38.7177581787109,0.0,32.8717613220215,3.62115693092346,3.0,72.2061767578125,404.517303466797,0.0,4.28412199020386,-0.567399978637695,0.0,0.0,5.16755723953247,-173.987014770508,97.5,2.0,4.32974195480347,-17.5883026123047,0.0179999992251396,2.0,0.0,6.0,0.828177630901337,-0.240499999999999,17.8111991882324,0.15266127884388,-0.375443369150162,49.4082374572754,0.0,8.25269508361816,0.749145269393921,6.06374979019165,-0.013576808385551,5.68821859359741,302.176992416382,1.48674774169922,0.127240225672722,3.0,2.80612254142761,-0.0446508452296257,2.16654777526855,0.225366085767746,11.2403783798218,-0.0186759848147631,14.3357944488525,0.738636314868927,0.301487296819687,1.7798079252243,0.0,137.375671386719,0.0355360470712185,6.0,2.0,1.50612664222717,-331.018524169922,7.91417598724365,6.0,0.120451420545578,-33.4625778198242,0.159876197576523,7.00038242340088,2.81884908676147,0.706518411636353,0.0,5.6314845085144,0.321942746639252,121.093811035156,11.8857650756836,0.908560276031494,3.52458190917969,78.9782028198242,0.600000023841858,0.0,96.3000030517578,2.3812210559845,0.123063117265701,2.02473974227905,330.0,0.207632720470428,204.060852050781,7.25241994857788,0.0,4.92707490921021,1.29426538944244,491.702239990234,0.261363714933395,0.19245009124279,0.875118315219879,9.81743907928467,0.383276641368866,0.0,-0.629778444766998,1.57068061828613,0.594116032123566,1798.06994628906,0.769613325595856,-0.0636641383171082,0.200000002980232,0.0,0.296647399663925,78.0545,0.574073255062103,4.0,28.0068016052246,16.0008010864258,28.1552925109863,0.0,1.0,46.0,0.0,-0.408540487289429,46.530876159668,3.53775310516357,46.0,1.81449615955353,2.45000004768372,55.6848983764648,17.8112,0.0,11.9961776733398,53.1272735595703,6.06375,1.0,2.87230467796326,0.5180544257164,0.0,2.80612244897959,0.0696630403399467,3.0,10.9357242584229,0.0,4.13085174560547,0.288675129413605,9.97908401489258,9.94646644592285,2.18678307533264,0.237161755561829,3.0,6.97664308547974,3.0,7.0,87.6981353759766,0.0,4.65696096420288,0.230386704206467,250.859771728516,0.0,3.45383548736572,1266.50537109375,388.235443115234,3.0,2.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.111111111938953,183.258102416992,21.6732196807861,0.27522200345993,8.58035278320312,13.6912422180176,0.400000005960464,0.0,15.5649728775024,0.0,13.5516910552979,1.01162731647491,0.0,27.1222763061523,342.602905273438,0.0,0.882540822029114,1.54589998722076,6.0,4.0,5.95733261108398,-17.3926105499268,26.02,0.0,1.17420744895935,-2.88087391853333,1.5,0.0,0.0,3.0,0.0189050417393446,2.194,8.10000038146973,0.0261723920702934,-0.00777870789170265,25.6083087921143,0.0,2.15380668640137,0.509430050849915,2.93877553939819,-0.00169519090559334,3.30192732810974,122.105997085571,0.0,0.0,0.0,1.75,0.000671955232974142,0.0,0.020833333954215,2.17273211479187,0.0014538960531354,3.37359476089478,0.791791439056396,0.0745281279087067,0.507749378681183,0.0,75.1471252441406,0.0379340387880802,1.0,0.0,0.516346037387848,-48.1893424987793,3.44337558746338,1.0,0.0,-7.98197746276855,0.471282511949539,2.79305505752563,2.673748254776,0.131445854902267,2.0,1.88237142562866,2.38980674743652,18.3194122314453,8.08380031585693,0.766309440135956,0.982852399349213,47.3516006469727,0.666666686534882,0.0,26.0200004577637,2.44948983192444,0.19353649020195,0.630813658237457,80.0,0.232305318117142,103.142654418945,5.19848012924194,0.0,5.42161178588867,0.205973982810974,66.1419372558594,0.208208575844765,0.0,0.0328614637255669,4.94147491455078,0.0555555559694767,0.0,-0.133517205715179,1.51859033107758,0.222222223877907,439.010009765625,0.949242770671844,-0.0221154987812042,0.0,0.0,0.0673320740461349,45.0654,0.659160614013672,0.0,10.3599882125854,14.0030784606934,10.1661853790283,0.0,0.0,13.0,0.0,-0.302248537540436,14.3323707580566,8.63361835479736,23.0,0.211572408676147,2.33999991416931,13.498556137085,8.1,0.0,11.8900003433228,6.33237028121948,2.93877551020408,3.0,0.942809045314789,0.584207713603973,0.0,1.75,4.01597547531128,0.0,4.380539894104,1.0,0.333333343267441,0.0,3.42994904518127,5.65685415267944,0.333333343267441,0.330753862857819,3.0,2.10210156440735,7.0,1.0,26.5895080566406,0.0,1.57683420181274,0.0507572144269943,210.628082275391,0.0,0.601579308509827,231.447448730469,285.775207519531,0.0,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,138.364715576172,30.8702507019043,0.16668339073658,5.5402684211731,12.4138526916504,0.5,6.0,4.58508968353271,0.0,9.43324184417725,0.0481125228106976,0.0,28.0900707244873,243.75846862793,0.0,0.0340206921100616,0.10530000180006,0.0,0.0,3.58210253715515,-17.6327533721924,26.3,3.0,0.0,-5.73629808425903,0.694000005722046,0.0,0.0,1.0,0.249892115592957,0.693,6.0,0.0236783586442471,-0.149724051356316,12.6447582244873,0.0,0.288675129413605,0.983563959598541,3.20000004768372,0.0409824810922146,0.0,80.0419979095459,0.0,0.0,1.0,5.33333349227905,-0.0115832202136517,0.5,0.0,0.288675129413605,-0.00462126126512885,0.0,0.70920741558075,0.0,0.44518506526947,0.0,90.3791122436523,0.0399412661790848,2.0,1.0,0.0833333358168602,-56.7329559326172,1.55219888687134,2.0,0.0,-18.4563980102539,0.456663727760315,0.776099443435669,0.851444602012634,0.0,0.0,0.249296993017197,0.0110880900174379,67.0442123413086,5.53560066223145,0.25,0.117354027926922,21.1049995422363,1.0,2.0,26.2999992370605,1.15470051765442,0.418607264757156,0.0,31.0,0.366881847381592,68.5082321166992,4.55308198928833,0.0,1.15470051765442,0.0,43.0041236877441,0.29079258441925,0.0,0.0,3.85825872421265,0.0,0.0,-0.182536885142326,1.20471274852753,0.0,91.0199966430664,0.784286856651306,-0.0593830123543739,0.0,2.0,0.336067348718643,21.963,0.624037981033325,0.0,7.54893827438354,16.0060234069824,5.99627590179443,0.4,0.0,3.0,0.0,-0.339034646749496,6.77074480056763,8.4144058227539,12.0,0.13107393682003,1.67999994754791,3.33209204673767,6.0,0.0,11.988787651062,2.33209204673767,3.2,0.0,0.40824830532074,0.413991302251816,0.0,5.33333333333333,3.30432319641113,0.0,2.18252205848694,0.0,0.0,0.0,0.866025388240814,0.5,0.0,0.153812497854233,1.0,0.577350258827209,5.0,2.0,10.6288242340088,0.0,0.0,0.215713113546371,130.044448852539,2.0,0.0,195.097671508789,220.423568725586,0.0,1.0
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,339.003326416016,82.8737411499023,0.394854605197906,8.50413036346436,20.4021968841553,0.5,13.0,11.8249702453613,0.0,14.6928634643555,0.323773354291916,0.0,79.3511657714844,102.763526916504,0.0,0.44395050406456,-1.31159996986389,0.0,0.0,3.88559365272522,-163.469665527344,124.83,3.0,0.307429105043411,-23.4732494354248,-1.79100000858307,3.0,3.0,3.0,0.722767889499664,-6.879,13.0,0.114446349442005,-0.352232396602631,22.4731369018555,0.0,1.06066012382507,0.758642256259918,6.45333337783813,-0.24138905107975,0.75,182.066995620728,3.1143274307251,0.0,3.0,8.33333301544189,0.63241720199585,0.0,0.0,1.9112309217453,-0.122904643416405,1.74740028381348,0.437954634428024,0.0,0.902221083641052,0.0,211.184646606445,0.0542982667684555,3.0,3.0,0.351763039827347,-435.057037353516,3.29253625869751,6.0,0.0,-62.4715423583984,0.160442620515823,2.32637763023376,2.05235648155212,0.0,0.0,1.07660162448883,1.72029459476471,272.979553222656,6.481360912323,0.0,0.741566359996796,38.2419013977051,1.0,6.0,115.139999389648,0.0,0.132578030228615,0.286930650472641,114.0,0.176673859357834,61.8316879272461,3.68723630905151,0.0,0.0,0.122729115188122,127.378150939941,0.562045335769653,0.0,0.0,7.66598463058472,0.0,0.0,-1.15785777568817,1.33310616016388,0.0,285.070007324219,0.273494124412537,-0.166261330246925,0.0,2.0,0.292727530002594,34.7782,0.465625196695328,3.0,18.0068016052246,16.0007858276367,14.4911079406738,0.5,1.0,12.0,0.0,-0.35003873705864,19.8145141601562,5.24546909332275,22.0,0.74176812171936,1.35000002384186,15.3207960128784,13.0,0.0,11.9963550567627,18.9851036071777,6.45333333333333,0.0,1.42886900901794,0.472626358270645,0.0,8.33333333333333,1.67609882354736,0.0,5.75467252731323,0.0,1.5,0.0,2.41421365737915,4.32674884796143,0.0,0.316655158996582,0.0,2.28867506980896,3.0,7.0,23.919677734375,0.0,1.15470051765442,0.726505875587463,-46.6262245178223,6.0,1.15470051765442,774.060363769531,164.55842590332,0.0,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,2.10218954086304,468.452453613281,33.1694984436035,0.49455514550209,10.248104095459,19.6263256072998,0.428571432828903,0.0,20.4737396240234,0.0,25.1641407012939,1.55711317062378,4.0,22.5170555114746,367.613891601562,0.0,2.4375958442688,-0.810400009155273,15.0,0.0,5.57931518554688,-29.4494132995605,56.94,1.0,3.32194495201111,-5.58974170684814,1.15900003910065,0.0,0.0,4.0,0.229020684957504,1.6035,10.1730108261108,0.152370512485504,-0.166849657893181,37.0958595275879,0.0,2.64564681053162,0.83293479681015,3.78559994697571,0.0874186158180237,4.32963848114014,188.148996353149,0.0,0.0430331490933895,1.0,1.6457142829895,-0.0502743944525719,0.0,0.20159113407135,4.39823865890503,0.00845868326723576,6.58242130279541,0.867819011211395,0.365496009588242,1.13499569892883,0.0,54.555721282959,0.0475518777966499,2.0,0.0,0.696422219276428,-71.3518676757812,6.112717628479,3.0,0.0,-13.543173789978,0.225942447781563,5.18173933029175,1.69682800769806,0.139915004372597,0.0,4.12279510498047,0.656748175621033,45.1211242675781,8.98590278625488,0.0,3.3086109161377,52.7211990356445,0.75,0.0,53.7000007629395,1.34123075008392,0.143753379583359,2.57244825363159,179.0,0.244097948074341,147.833129882812,5.91988849639893,0.0,1.74706780910492,1.60819208621979,193.346725463867,0.132180988788605,0.078567422926426,1.0239018201828,8.10047149658203,0.348110347986221,2.0,-0.172875717282295,1.41732001304626,0.713029801845551,1159.0400390625,0.890677750110626,-0.0328132398426533,0.0,0.0,0.109662301838398,57.6404,0.466217368841171,5.0,16.4399528503418,14.0089273452759,18.3294811248779,0.0,1.0,24.0,0.333333343267441,-0.295905470848083,27.5756320953369,0.798546552658081,35.0,1.36918663978577,2.23000001907349,26.5203971862793,10.1730103806228,1.0,11.994402885437,19.3570995330811,3.7856,0.0,1.09929239749908,0.456547528505325,0.0,1.64571428571429,3.32958483695984,5.0,6.81375741958618,0.0,3.50243234634399,0.0,5.91291666030884,9.28120708465576,0.275377541780472,0.188832223415375,1.0,5.11854648590088,3.0,4.0,43.2131652832031,0.0,4.41153478622437,0.109322257339954,303.623565673828,0.0,3.02995777130127,539.804321289062,358.179290771484,3.0,0.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,144.134048461914,32.3382911682129,0.46793258190155,6.82825613021851,5.84502506256104,0.400000005960464,10.0,7.6016058921814,0.0,12.879448890686,0.258587926626205,0.0,65.7120361328125,355.733612060547,0.0,0.254689574241638,1.34860002994537,0.0,0.0,3.09465622901917,-55.3843879699707,32.67,0.0,0.171411111950874,-9.42454624176025,1.57299995422363,0.0,0.0,4.0,0.343220502138138,1.552,10.0,0.142491936683655,-0.170959129929543,16.3805503845215,0.0,1.12268280982971,0.601679384708405,4.0,-0.0284761376678944,0.0,149.050995826721,0.0,0.0,0.0,5.53086423873901,0.0863198786973953,0.0,0.0,1.78458404541016,-0.113425940275192,2.07325911521912,0.480727761983871,0.0,0.405174076557159,3.0,184.722595214844,0.0164309050887823,3.0,1.0,0.278520345687866,-155.690628051758,2.64263653755188,3.0,0.0190900880843401,-26.4932670593262,0.200959533452988,1.67761838436127,1.31855082511902,0.0,0.0,0.842296600341797,1.81872200965881,0.0,5.26505661010742,0.0,0.405357450246811,29.7943992614746,0.666666686534882,4.0,32.6699981689453,1.15470051765442,0.47878760099411,0.159505814313889,72.0,0.205305323004723,60.8343696594238,3.19627785682678,0.0,0.0,0.0,51.273323059082,0.519272208213806,0.0,0.0,2.07927203178406,0.0,0.0,-0.437660694122314,1.32854306697845,0.0,166.059997558594,1.0,-0.0744750201702118,0.0,2.0,0.40356320142746,29.097,0.532118618488312,2.0,16.0005779266357,19.0004081726074,11.9911794662476,0.444444444444444,1.0,9.0,0.0,-0.275115489959717,19.4696941375732,7.53839874267578,17.0,0.750228106975555,1.24000000953674,12.530517578125,10.0,1.0,11.9989995956421,13.9435024261475,4.0,0.0,1.76478433609009,0.32849195599556,1.0,5.53086419753086,0.0,0.0,4.44730615615845,0.0,0.5,0.353553384542465,2.05574822425842,0.0,0.0,0.250434309244156,1.0,1.44337570667267,3.0,1.0,16.0284652709961,,0.866025388240814,0.0,-13.7115631103516,4.0,0.0,299.824676513672,171.011032104492,0.0,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.272165536880493,350.182220458984,48.0443420410156,0.586774408817291,7.38347673416138,16.0768756866455,0.428571432828903,11.0,15.0165605545044,0.0,16.0564842224121,0.227266326546669,0.0,41.0895538330078,243.587768554688,0.0,0.248860046267509,-0.034000001847744,0.0,0.0,3.73891568183899,-54.5412330627441,75.96,2.0,0.179323434829712,-11.9479465484619,-0.247999995946884,2.0,1.0,0.0,0.359595775604248,-1.0504,11.0,0.0974810943007469,-0.144698187708855,23.167516708374,0.0,0.89516818523407,0.826529085636139,5.625,-0.0191472489386797,0.333333343267441,148.076996803284,0.814325273036957,0.0,2.0,7.90123462677002,0.0491924658417702,0.0,0.0,1.13807117938995,-0.226598292589188,1.10848152637482,0.705855071544647,0.0,0.936934113502502,0.0,109.937637329102,0.0430146716535091,4.0,1.0,0.335260391235352,-145.928436279297,3.17647862434387,5.0,0.0,-31.9674663543701,0.261501520872116,2.25717997550964,1.17897021770477,0.0,0.0,0.877904295921326,0.00115599995478988,130.16552734375,8.88774013519287,0.5,0.499600201845169,39.0854988098145,0.75,4.0,73.129997253418,0.894427180290222,0.195351764559746,0.220643550157547,109.0,0.327400714159012,98.6019821166992,6.84238338470459,0.0,0.942809045314789,0.0713865458965302,130.881759643555,0.294144928455353,0.0,0.0427730940282345,6.00878524780273,0.0,0.0,-0.390440493822098,1.73705303668976,0.0,374.049987792969,0.651734113693237,-0.0855309218168259,0.0,4.0,0.279163718223572,38.6783,0.592565298080444,2.0,14.0433835983276,15.9987049102783,11.8548192977905,0.4,1.0,9.0,0.0,-0.351490080356598,14.9889516830444,8.8548002243042,23.0,0.866386651992798,1.57000005245209,10.8821125030518,11.0,1.0,11.9963550567627,10.9928302764893,5.625,0.0,1.10517168045044,0.557713389396667,1.0,7.90123456790123,0.878527581691742,2.0,4.7059178352356,0.0,1.0,0.0,2.11058974266052,2.82842707633972,0.0,0.132651284337044,2.0,1.54044008255005,4.0,5.0,30.8934116363525,0.0,0.872779250144958,0.348265916109085,153.878036499023,4.0,0.272165536880493,496.110656738281,263.815673828125,0.0,0.0
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,1.36354494094849,888.748229980469,89.9509735107422,0.401924192905426,8.80393695831299,34.070484161377,0.5,9.0,50.6773529052734,0.0,27.6799335479736,0.543943524360657,0.0,151.888229370117,446.695007324219,0.0,0.640296638011932,-0.522899985313416,5.0,0.0,3.13346838951111,-364.690582275391,113.04,2.0,0.551119387149811,-34.4512100219727,1.34500002861023,1.0,0.0,4.0,0.617892742156982,1.5092,19.0476188659668,0.114897198975086,-0.349193751811981,41.1020660400391,0.0,2.19603204727173,0.540166974067688,9.20918369293213,0.0281930826604366,0.598408460617065,289.155993461609,0.0,0.0559016987681389,3.0,9.58579921722412,0.115501619875431,0.0,0.0645284727215767,2.64943552017212,-0.260361552238464,3.03774213790894,0.600390791893005,0.0581285208463669,1.44156575202942,3.0,246.365447998047,0.0552629381418228,5.0,0.0,0.504339337348938,-591.53466796875,6.50804281234741,6.0,0.0190900880843401,-55.880485534668,0.14510703086853,4.6284875869751,3.43346071243286,0.0,0.0,2.70034766197205,0.273424416780472,169.820938110352,13.9979791641235,0.0,1.7373263835907,64.0654983520508,1.0,9.0,107.589996337891,0.0,0.167336493730545,1.01635885238647,444.0,0.229865148663521,228.203689575195,8.95618915557861,0.0,0.0,0.560745537281036,547.927490234375,0.399609208106995,0.117851130664349,0.362473607063293,21.0049953460693,0.16666667163372,2.0,-0.959479987621307,1.40301299095154,0.165963649749756,1180.09997558594,0.724547386169434,-0.0906391590833664,0.0,5.0,0.422291845083237,70.3366,0.588961064815521,7.0,28.4405288696289,19.001256942749,24.9331035614014,0.428571428571429,1.0,21.0,1.19055080413818,-0.348503947257996,38.0726661682129,3.52914094924927,40.0,1.60832858085632,1.57000005245209,25.7217102050781,19.047619047619,1.21644043922424,11.9974336624146,25.2930908203125,9.20918367346939,0.0,2.66583180427551,0.412127763032913,1.0,9.58579881656805,0.0,4.0,9.66361618041992,0.0,6.35985279083252,0.353553384542465,5.41651582717896,5.5662636756897,0.0,0.245282605290413,0.0,4.00667381286621,7.0,7.0,114.132606506348,0.0,2.9625608921051,0.275452613830566,123.785049438477,9.0,1.67722547054291,1480.28295898438,370.150482177734,1.0,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.111111111938953,98.8798904418945,53.6385612487793,0.413528382778168,9.41702556610107,16.6480255126953,0.400000005960464,0.0,7.01663303375244,,4.53962087631226,0.854016959667206,0.0,100.81364440918,320.834716796875,0.0,1.26715743541718,1.94640004634857,6.0,4.0,5.6944317817688,-76.7473526000977,20.23,0.0,1.17672204971313,-14.3903732299805,2.46600008010864,,0.0,0.0,0.150273352861404,3.3524,8.10000038146973,1.15544263046274e-09,-0.0175785459578037,19.9023780822754,0.0,2.00613451004028,0.565333485603333,2.93877553939819,-0.0557856149971485,3.53277564048767,194.423995018005,0.0,0.0,0.0,1.75,-0.0263081453740597,0.0,0.020833333954215,2.69851565361023,0.000335392367560416,3.27736973762512,0.333873897790909,0.0801852867007256,0.254171311855316,,259.142059326172,0.0427938438951969,1.0,,0.572210788726807,-197.279510498047,3.57914757728577,1.0,0.0,-36.990535736084,0.46854367852211,2.9688777923584,2.29033398628235,0.0731925070285797,2.0,1.77611458301544,3.78847289085388,68.1937942504883,5.35391902923584,0.0,1.35156226158142,46.7098999023438,0.666666686534882,0.0,20.2299995422363,0.0,0.286295801401138,0.493614852428436,76.0,0.17916014790535,50.5295372009277,3.06358480453491,0.0,0.0,0.306730449199677,38.467098236084,0.666126132011414,0.0,0.0211288556456566,6.4765567779541,0.0555555559694767,,-0.507108092308044,1.32296979427338,0.222222223877907,79.0400009155273,0.824707448482513,-0.0950843840837479,0.0,0.0,0.150100141763687,43.1368,0.470818251371384,0.0,33.9127311706543,34.9710578918457,16.1873035430908,0.0,,13.0,0.0,-0.356718212366104,26.3746089935303,13.1701259613037,13.0,6.18614626191061e-09,1.67999994754791,31.2385787963867,8.1,0.0,11.9985628128052,36.3255653381348,2.93877551020408,6.0,0.952529728412628,0.438623189926147,,1.75,11.4762105941772,0.0,4.39026069641113,0.0,0.5,0.0,3.34344482421875,5.11154460906982,0.272165536880493,0.427786469459534,0.0,2.35571956634521,7.0,0.0,12.3705520629883,,1.30466866493225,0.175292521715164,-129.255584716797,0.0,0.69780433177948,296.159393310547,129.886459350586,0.0,
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,136.038177490234,48.4563255310059,0.44437164068222,5.23300647735596,22.6898136138916,0.333333343267441,0.0,1.94394731521606,0.0,7.24682807922363,0.0833333358168602,0.0,29.4278869628906,186.669342041016,0.0,0.0,-0.0447000004351139,0.0,0.0,3.26224732398987,-17.0898456573486,26.3,1.0,0.0,-8.37005710601807,-0.138999998569489,0.0,0.0,1.0,0.279180258512497,-0.0667,3.20000004768372,0.137933522462845,-0.147235631942749,9.55117225646973,0.102062076330185,0.40824830532074,0.536478757858276,1.0,0.0507485680282116,0.0,68.0309982299805,0.0,0.0416666679084301,1.0,0.444444447755814,-0.0431030578911304,0.5,0.0,0.0,0.0,0.0,0.721122443675995,0.0,0.41878205537796,0.0,90.5912704467773,0.0698486790060997,2.0,1.0,0.0589255653321743,-52.6096496582031,1.55047678947449,2.0,0.0,-25.7665138244629,0.542436063289642,0.970470190048218,0.838484525680542,0.0,0.0,0.569235920906067,0.00199808995239437,138.173080444336,2.57296586036682,0.0,0.0833333358168602,15.5530996322632,0.5,0.0,26.2999992370605,0.0,0.454169511795044,0.0,23.0,0.152137994766235,76.0947113037109,1.37958300113678,0.20412415266037,0.0,0.0,44.1909713745117,0.278877586126328,0.20412415266037,0.0,7.37061405181885,0.0,0.0,-0.1619543582201,1.37436151504517,0.0,61.0200004577637,0.574645817279816,-0.0793200433254242,0.0,0.0,0.263769000768661,15.576,0.410872399806976,2.0,6.54893827438354,15.9977836608887,5.99627590179443,0.0,0.0,1.0,0.0,-0.339681208133698,5.43865299224854,18.6456928253174,9.0,0.35489821434021,1.57000005245209,1.33209192752838,3.2,0.0,11.9970207214355,0.0,1.0,0.0,0.288675129413605,0.519117474555969,0.0,0.444444444444444,21.6102066040039,1.0,2.03607535362244,0.0,1.0,0.0,1.39384686946869,1.41421353816986,0.0,0.325882494449615,0.0,0.40824830532074,3.0,2.0,4.92744493484497,0.0,0.0,0.425354152917862,143.659881591797,0.0,0.0,188.647827148438,234.251159667969,1.0,1.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,2.17685413360596,358.003723144531,42.345874786377,0.409951001405716,10.4352607727051,20.1874809265137,0.428571432828903,0.0,20.4405422210693,0.0,17.7181053161621,1.39522325992584,3.0,54.9699821472168,369.170806884766,0.0,1.92890560626984,0.0472999997437,15.0,2.0,5.82257175445557,-63.8350257873535,55.43,1.0,2.49486064910889,-9.63296127319336,1.28199994564056,0.0,0.0,2.0,0.128570348024368,2.4371,10.1730108261108,0.147042647004128,-0.0837952494621277,34.4218940734863,0.0,2.82085967063904,0.846901714801788,3.78559994697571,0.0525456219911575,7.24288654327393,186.152996063232,0.0,0.0416666679084301,1.0,1.6457142829895,-0.041881013661623,0.0,0.160207107663155,4.25422382354736,0.0148289557546377,6.35921239852905,0.709140956401825,0.256880134344101,0.823504567146301,0.0,126.445701599121,0.0464366190135479,1.0,0.0,0.632979512214661,-146.837677001953,5.45923089981079,1.0,0.0,-22.1583957672119,0.252102106809616,4.51051473617554,2.12194681167603,0.1385707706213,4.0,3.4849259853363,0.00223728991113603,65.5611114501953,8.62560367584229,0.0,2.60773539543152,61.2617988586426,0.75,0.0,,1.04397451877594,0.161911249160767,1.95710909366608,186.0,0.20521380007267,134.021865844727,5.2353253364563,0.0,2.14426136016846,1.14622843265533,155.635650634766,0.290859013795853,0.078567422926426,0.696501433849335,8.77614212036133,0.361111104488373,2.0,-0.337766021490097,1.38679361343384,0.667927622795105,814.030029296875,0.849191844463348,-0.0509702488780022,0.0,0.0,0.110833071172237,60.7471,0.447465807199478,1.0,16.079963684082,14.0050926208496,17.8309268951416,0.0,0.0,24.0,0.5,-0.29286715388298,26.7170867919922,12.526008605957,30.0,1.26833164691925,2.45000004768372,25.8280372619629,10.1730103806228,0.0,11.8500003814697,18.1909141540527,3.7856,5.0,1.07690334320068,0.529376745223999,0.0,1.64571428571429,3.55673575401306,1.0,6.79400014877319,0.0,4.50879764556885,0.0,6.01870203018188,10.8201303482056,0.358304977416992,0.246005609631538,1.0,5.01561307907104,7.0,3.0,43.1561470031738,0.0,4.33038425445557,0.15080814063549,181.840515136719,0.0,3.0003650188446,504.841400146484,308.286224365234,2.0,0.0
+InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,2.22371411323547,429.107818603516,59.9809150695801,0.191295549273491,10.5556564331055,20.7913875579834,0.5,0.0,35.5066337585449,0.0,16.8516902923584,1.94040560722351,0.0,115.28653717041,377.709777832031,0.0,2.21842908859253,1.46519994735718,6.0,5.0,4.56927442550659,-168.868942260742,77.54,2.0,2.43403148651123,-20.2320461273193,1.80200004577637,2.0,0.0,2.0,0.263081818819046,1.327,13.9591836929321,0.0423052199184895,-0.12129382789135,38.2123107910156,0.0,4.78787231445312,0.90923273563385,5.080078125,-0.0056201908737421,4.84204006195068,242.172994613647,0.100000001490116,0.0279508493840694,1.0,2.49215793609619,0.0194474253803492,0.0,0.14139948785305,6.47844696044922,-0.00104729842860252,8.81505870819092,0.567447245121002,0.20923838019371,0.831183075904846,0.0,223.310348510742,0.0402729772031307,5.0,0.0,1.14233660697937,-327.099609375,5.94035816192627,5.0,0.125,-39.1895294189453,0.237119242548943,5.06911087036133,2.47584867477417,0.284488052129745,5.0,3.40149879455566,2.14681100845337,138.551712036133,14.1423749923706,0.5,2.14695405960083,75.1922988891602,1.0,1.0,77.5400009155273,2.08794903755188,0.149858996272087,1.47218537330627,318.0,0.336971610784531,151.239410400391,11.068229675293,0.0,3.40380263328552,0.81442254781723,221.531845092773,0.43255278468132,0.0680413842201233,0.46329864859581,10.7337923049927,0.451723903417587,0.0,-0.633592903614044,1.07092809677124,0.84148120880127,814.049987792969,0.731624960899353,-0.0759102329611778,0.0,0.0,0.186427906155586,66.6002,0.482065081596375,0.0,21.6289024353027,15.995924949646,22.6889133453369,0.0476190476190476,0.0,32.0,0.863054394721985,-0.34759721159935,35.1005973815918,8.52889633178711,32.0,0.598296284675598,2.45000004768372,35.7095947265625,13.9591836734694,0.0,11.9989995956421,23.8272018432617,5.080078125,7.0,2.02133393287659,0.397567510604858,1.0,2.49215792320173,3.66659784317017,0.0,8.91777420043945,0.0,3.76916909217834,0.16666667163372,7.64322423934937,11.6942844390869,0.836019217967987,0.175065979361534,2.0,5.76789236068726,16.0,4.0,66.0442810058594,0.0,4.83702182769775,0.268375068902969,69.6408157348633,1.0,3.29300928115845,756.207458496094,292.951171875,2.0,0.0
+InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,4.43084764480591,884.571105957031,84.2182922363281,0.451712191104889,12.7961540222168,26.481294631958,0.5,4.0,46.6282272338867,0.0,32.5257949829102,5.72290229797363,4.0,132.827072143555,399.352203369141,0.0,9.73078632354736,-0.857699990272522,0.0,0.0,4.53787565231323,-296.001739501953,94.83,0.0,13.3864507675171,-35.4193992614746,1.02100002765656,3.0,0.0,3.0,0.522666752338409,1.5576,19.3222351074219,0.141013249754906,-0.116196513175964,59.6402053833008,0.0,8.85081577301025,0.857958197593689,6.25,-0.193211480975151,6.86643552780151,332.225991249084,1.6427845954895,0.0721687823534012,3.0,2.48601984977722,0.0700110420584679,0.0,0.33823236823082,15.5307750701904,0.0207771603018045,23.1628379821777,0.647050440311432,0.772049725055695,1.44193518161774,0.0,216.520812988281,0.0431670360267162,5.0,2.0,2.16621994972229,-482.511047363281,9.66062450408936,5.0,0.224923878908157,-57.7369956970215,0.176106959581375,9.19195461273193,2.55839395523071,1.0276038646698,0.0,8.25270652770996,0.735649287700653,214.108856201172,13.7600154876709,0.16666667163372,6.91933345794678,97.1956024169922,1.0,2.0,94.8300018310547,4.4391918182373,0.0948407351970673,5.22617816925049,496.0,0.254792869091034,243.507369995117,9.26127624511719,0.0,3.99719643592834,3.84146618843079,542.64990234375,0.352949559688568,0.0721687823534012,2.76368594169617,16.2452430725098,0.42502373456955,0.0,-0.786539018154144,1.45723700523376,1.11664521694183,2599.05004882812,0.650982141494751,-0.0941168069839478,0.0,2.0,0.19003514945507,95.0484,0.500280737876892,6.0,29.8723449707031,15.9989414215088,30.6604595184326,0.0689655172413793,0.0,59.0,0.0,-0.39275997877121,51.3209190368652,3.45054459571838,54.0,1.94034457206726,3.22000002861023,64.8661346435547,19.3222354340071,0.0,11.8999996185303,60.4200325012207,6.25,5.0,3.17036509513855,0.505244076251984,0.0,2.48601989116157,1.12876236438751,6.0,12.3200855255127,0.0,9.15236949920654,0.321975260972977,11.5402040481567,20.1967220306396,1.78144609928131,0.185929581522942,2.0,9.71610736846924,6.0,5.0,106.362754821777,0.0,7.8193325996399,0.349017858505249,180.419418334961,2.0,5.81146240234375,1367.08215332031,396.940246582031,0.0,0.0
+InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,2.19343996047974,376.488372802734,68.6597671508789,0.143599316477776,11.491304397583,27.4285736083984,0.5,2.0,35.8985481262207,0.0,14.9216556549072,1.38852727413177,0.0,161.152786254883,445.927520751953,0.0,1.71969139575958,-0.380899995565414,11.0,2.0,4.10147190093994,-215.879867553711,118.68,3.0,1.83527803421021,-23.3304958343506,3.32699990272522,1.0,0.0,0.0,0.281095534563065,3.182,13.9591836929321,0.00889682862907648,-0.155013367533684,35.0603446960449,0.0,3.28471231460571,0.952752768993378,5.78000020980835,0.0737217962741852,6.07259321212769,266.216996192932,0.595275402069092,0.102062076330185,2.0,2.88000011444092,-0.0291728228330612,0.0,0.148484319448471,4.77707195281982,-0.0663832873106003,6.46119165420532,0.49668288230896,0.181132480502129,0.665355145931244,0.0,284.799865722656,0.0484735853970051,5.0,2.0,0.658393144607544,-381.517181396484,6.33429670333862,4.0,0.0,-41.2311935424805,0.256904035806656,5.07208108901978,2.56118726730347,0.107262946665287,4.0,3.86295175552368,0.14508481323719,119.918235778809,15.8533267974854,0.0,2.70886492729187,25.6646995544434,1.0,2.0,118.680000305176,0.0,0.163838446140289,1.7320464849472,318.0,0.372160971164703,159.028625488281,13.1510953903198,0.0,0.0,1.03120076656342,213.03434753418,0.50331711769104,0.117851130664349,0.591856837272644,15.5203409194946,0.274971663951874,0.0,-0.674242377281189,1.20565688610077,0.544827580451965,499.070007324219,0.78807258605957,-0.0728664919734001,0.0,0.0,0.209605023264885,68.9229,0.572853147983551,1.0,28.5311241149902,31.9720726013184,26.6095199584961,0.0952380952380952,0.0,29.0,0.5,-0.371133744716644,40.8041305541992,11.5085954666138,27.0,0.141044348478317,2.00999999046326,41.4958534240723,13.9591836734694,0.400000005960464,11.9962186813354,32.5471611022949,5.78,7.0,1.3717850446701,0.489204436540604,0.0,2.88,6.80670213699341,1.0,8.49438858032227,0.0,4.70643424987793,0.0,7.10202932357788,11.3806419372559,0.414266437292099,0.16155518591404,0.0,5.88682413101196,18.0,2.0,56.5025901794434,0.0,4.59363174438477,0.211927428841591,-3.75395774841309,2.0,3.30791139602661,758.005554199219,281.0458984375,2.0,0.0
+InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,3.43117141723633,655.735046386719,56.7789459228516,0.226626381278038,11.6405582427979,23.6852149963379,0.454545468091965,3.0,80.3833618164062,0.0,26.4701042175293,1.58810973167419,0.0,175.46565246582,613.517822265625,0.142857149243355,2.07134246826172,0.449499994516373,16.0,2.0,4.11079978942871,-291.071105957031,112.31,3.0,2.33332943916321,-21.8690528869629,3.39000010490417,0.0,0.0,4.0,0.477977275848389,3.6913,17.4156379699707,0.0286198407411575,-0.262556284666061,47.8678932189941,0.0,3.68395328521729,0.804021954536438,7.70914125442505,-0.0298000331968069,6.07259321212769,328.267994880676,0.5,0.102062076330185,2.0,3.75887584686279,0.108117580413818,0.181818187236786,0.182595908641815,5.64471054077148,-0.129957720637321,8.19163990020752,0.598187327384949,0.181140303611755,0.992302656173706,0.0,265.526489257812,0.0358420684933662,6.0,2.0,0.720680296421051,-440.468475341797,8.37937355041504,5.0,0.0,-33.0937309265137,0.227870553731918,6.44461059570312,6.15851545333862,0.11977531015873,4.0,4.9187331199646,0.202050253748894,47.3038177490234,18.232141494751,0.0,3.48682379722595,34.0452003479004,0.833333313465118,3.0,112.309997558594,0.0,0.101270936429501,2.30371904373169,454.0,0.225197523832321,261.219573974609,11.5518245697021,0.0,0.0,1.33746612071991,433.323913574219,0.401812672615051,0.117851130664349,0.84205812215805,15.6517019271851,0.377033710479736,0.0,-0.666546702384949,1.16961514949799,0.580272614955902,1212.07995605469,0.928416669368744,-0.0500796735286713,0.0,0.0,0.209620893001556,91.5052,0.482843458652496,5.0,33.89111328125,31.9720726013184,33.4401702880859,0.111111111111111,1.0,38.0,0.5,-0.378096610307693,49.4412994384766,4.88658952713013,39.0,0.521800935268402,2.33999991416931,50.8839721679688,17.4156378600823,1.06365919113159,11.9943323135376,43.5204277038574,7.70914127423823,7.0,1.43883216381073,0.460145354270935,0.0,3.75887573964497,1.08602857589722,1.0,10.5790491104126,0.0,10.957688331604,0.0,9.07678031921387,16.6691360473633,0.441638320684433,0.337783455848694,0.0,7.6777491569519,18.0,4.0,135.737518310547,0.0,6.41850185394287,0.0715833380818367,129.768615722656,3.0,4.60254621505737,1096.20349121094,395.295104980469,3.0,1.0
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,185.643936157227,57.4249572753906,0.234574869275093,5.35575437545776,28.3375873565674,0.333333343267441,5.0,2.52413654327393,0.0,5.76403522491455,0.0372678004205227,0.0,29.4927387237549,137.15153503418,0.0,0.0,-1.19149994850159,0.0,0.0,3.3654956817627,-27.0452499389648,67.77,1.0,0.0,-8.74271678924561,-3.34999990463257,1.0,1.0,1.0,0.25019508600235,-3.0218,5.0,0.0883763134479523,-0.089219331741333,9.5579652786255,0.0,0.40824830532074,0.468703866004944,2.25,-0.0849447548389435,0.0,70.0269985198975,0.5,0.0,1.0,4.0,0.049066536128521,0.0,0.0,0.0,0.0,0.0,0.673539161682129,0.0,0.617644727230072,0.0,98.1235122680664,0.0942802876234055,1.0,1.0,0.0645497217774391,-89.9806289672852,1.18953263759613,2.0,0.0,-29.0873680114746,0.360448062419891,0.597862660884857,0.781792879104614,0.0,0.0,0.174620419740677,1.41967225074768,163.415954589844,3.22413992881775,0.0,0.0,16.0034008026123,0.5,1.0,63.3199996948242,0.0,0.297341287136078,0.0,19.0,0.251856952905655,60.8480758666992,2.15740942955017,0.0,0.0,0.0,55.7985305786133,0.326460838317871,0.0,0.0,8.51735782623291,0.0,0.0,-0.299369126558304,1.31499075889587,0.0,61.0299987792969,0.456308603286743,-0.0967748314142227,0.0,2.0,0.292110592126846,15.5826,0.564371883869171,1.0,6.90892601013184,15.9982576370239,4.8303689956665,0.25,0.0,2.0,0.0,-0.350001335144043,5.60483837127686,10.747612953186,10.0,0.284937620162964,1.35000002384186,3.10693192481995,5.0,0.0,11.9966878890991,0.0,2.25,0.0,0.40824830532074,0.516043961048126,0.0,4.0,10.6788215637207,0.0,1.80209517478943,1.0,0.0,0.0,0.81649661064148,1.0,0.0,0.24248106777668,0.0,0.0,3.0,3.0,6.22886562347412,0.0,0.0,0.543691396713257,104.320457458496,1.0,0.0,275.624542236328,202.443969726562,0.0,0.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.111111111938953,180.0615234375,27.654764175415,0.205306932330132,8.0243616104126,12.4662160873413,0.400000005960464,2.0,9.6935691833496,0.0,12.641655921936,0.681834280490875,0.0,36.1309051513672,305.578460693359,0.5,0.65086829662323,0.0841000005602837,5.0,2.0,3.56071877479553,-30.1172504425049,63.64,3.0,0.472391486167908,-4.96106338500977,0.834999978542328,0.0,0.0,1.0,0.240893259644508,1.1599,8.10000038146973,0.0334812104701996,-0.136895745992661,19.0383434295654,0.0,2.12537145614624,0.815289437770844,2.93877553939819,-0.0305178519338369,0.5,134.073997497559,0.5,0.0288675129413605,0.0,1.55017304420471,0.0779091194272041,0.0,0.0706449747085571,2.80400538444519,-0.0146015724167228,2.82290863990784,0.661341667175293,0.0652283281087875,0.551267504692078,0.0,110.616600036621,0.0381659530103207,3.0,2.0,0.306806236505508,-92.2054901123047,2.7536633014679,2.0,0.0,-15.1885480880737,0.382344335317612,1.97973811626434,2.27206873893738,0.0884900167584419,1.0,1.38297247886658,0.0070728100836277,21.0533828735352,6.1987509727478,0.333333343267441,0.65975022315979,55.7243003845215,0.666666686534882,1.0,63.6399993896484,0.666666686534882,0.249167785048485,0.252809941768646,75.0,0.199986681342125,70.5574645996094,3.71914076805115,0.0,2.14913988113403,0.0864295363426208,58.8138313293457,0.338658332824707,0.096225045621395,0.0105409258976579,4.07186317443848,0.248005643486977,0.0,-0.282291799783707,1.16471445560455,0.318447262048721,234.050003051758,0.935544013977051,-0.0465005114674568,0.0,0.0,0.23879100382328,36.767,0.470872312784195,0.0,12.6289024353027,15.9959201812744,12.1040439605713,0.1,0.0,12.0,0.0,-0.293507546186447,16.9895553588867,2.16210627555847,18.0,0.207541689276695,1.46000003814697,14.62965965271,8.1,0.81649661064148,11.993597984314,9.60148525238037,2.93877551020408,0.0,0.897568464279175,0.488535165786743,0.0,1.55017301038062,1.59854209423065,0.0,4.32162237167358,0.0,0.0,0.0,3.38456106185913,1.41421353816986,0.350732952356339,0.366536527872086,2.0,2.34356737136841,8.0,2.0,17.6460781097412,0.0,1.16404354572296,0.0644560009241104,105.398658752441,1.0,0.566452920436859,272.267028808594,216.015258789062,1.0,0.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,6.01158380508423,158.780990600586,96.471076965332,0.374512135982513,17.1881408691406,13.0719757080078,0.5,0.0,14.6257524490356,0.0,5.71320676803589,21.6349868774414,1.0,363.399475097656,640.005859375,0.0,46.4662895202637,5.35629987716675,0.0,0.0,9.5758123397827,-600.226135253906,0.0,0.0,95.3409118652344,-54.4433898925781,5.97900009155273,0.0,0.0,0.0,0.537679433822632,5.8616,13.4399995803833,0.246168226003647,0.0640422403812408,42.2467918395996,0.134668782353401,17.9416656494141,0.686536431312561,2.22222232818604,-0.113140396773815,0.0,510.092987060547,0.0,0.937809228897095,0.0,0.473372787237167,-0.516125321388245,0.0,3.85983943939209,37.7298583984375,0.098790593445301,74.986930847168,0.147259771823883,12.4850835800171,0.243228659033775,0.0,556.673461914062,0.0200243052095175,0.0,0.0,5.49936676025391,-919.456420898438,9.85243892669678,0.0,0.850397050380707,-83.3991088867188,0.097042717039585,13.0620403289795,2.10979866981506,7.32742929458618,0.0,15.9948968887329,28.6899490356445,12.7996015548706,6.72227001190186,0.0,14.6378126144409,88.0130996704102,1.0,0.0,0.0,0.0,0.136416077613831,13.1021499633789,218.0,0.0799847394227982,62.7554817199707,2.9576621055603,0.134668782353401,0.0,10.4271688461304,103.653099060059,0.852740228176117,0.875347077846527,7.06581735610962,8.53345680236816,3.41489005088806,0.0,-1.40846920013428,1.17986857891083,10.5035638809204,256.109985351562,0.980392932891846,-0.127754911780357,0.0,0.0,0.226789236068726,92.452,0.410101443529129,0.0,105.840286254883,34.9789161682129,46.4691123962402,0.0,0.0,70.0,0.0,-0.189911141991615,125.025894165039,5.79819583892822,22.0,1.65480923652649,1.35000002384186,277.422973632812,13.44,0.0,11.9985313415527,257.476348876953,2.22222222222222,0.0,4.779700756073,0.395254999399185,0.0,0.473372781065089,0.0,2.0,11.7900638580322,0.0,0.0,0.716506361961365,13.9834394454956,0.0,5.76606512069702,0.31385213136673,0.0,12.7873115539551,0.0,0.0,31.6741523742676,11.0,11.3360023498535,0.0196070689707994,-460.541473388672,0.0,8.92353630065918,1078.23742675781,96.131980895996,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,67.4254379272461,15.3605871200562,0.344836950302124,5.63900327682495,7.8989405632019,0.333333343267441,5.0,3.01149106025696,0.0,8.17724227905273,0.0816496610641479,0.0,15.4530906677246,280.568084716797,0.0,0.0,0.0908000022172928,0.0,0.0,2.82572150230408,-4.6207389831543,32.67,0.0,0.0,-2.09349989891052,-0.275000005960464,0.0,0.0,0.0,0.0653609186410904,0.2294,5.0,0.0883395969867706,-0.041026946157217,10.5227575302124,0.0,0.40824830532074,0.953506112098694,2.25,0.0393256060779095,0.0,68.0349988937378,0.0,0.0,0.0,4.0,-0.0309791192412376,0.0,0.0,0.0,0.0,0.0,0.803691625595093,0.0,0.240317568182945,0.0,55.0778617858887,0.0281533822417259,3.0,1.0,0.200000002980232,-16.4692249298096,1.27700138092041,3.0,0.0,-7.46164655685425,0.565301597118378,0.928863227367401,1.15738928318024,0.0,0.0,0.163299322128296,0.0082446401938796,0.0,3.29497289657593,0.5,0.0,20.050500869751,0.5,1.0,32.6699981689453,0.0,0.138189539313316,0.0,19.0,0.170300960540771,63.2653656005859,1.84650695323944,0.0,0.0,0.0,18.9174270629883,0.196308359503746,0.0,0.0,2.21619081497192,0.0,0.0,-0.0586995594203472,1.42717027664185,0.0,80.0299987792969,1.0,-0.0265947785228491,0.0,0.0,0.173324480652809,19.482,0.645217478275299,0.0,6.49444532394409,16.0168151855469,5.24582433700562,0.25,1.0,2.0,0.0,-0.275394976139069,4.88583660125732,4.37881994247437,11.0,0.291076570749283,1.35000002384186,2.66418385505676,5.0,1.0,11.9989995956421,0.0,2.25,0.0,0.40824830532074,0.437115848064423,1.0,4.0,4.37461805343628,0.0,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.351259112358093,2.0,0.0,3.0,1.0,6.92853164672852,0.0,0.0,0.0,170.412368774414,1.0,0.0,83.8946685791016,225.490234375,0.0,0.0
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,330.933227539062,19.7784271240234,0.612871825695038,8.6635046005249,13.4196062088013,0.5,11.0,21.7929458618164,0.0,34.0557250976562,2.19077062606812,0.0,24.0969486236572,370.712280273438,1.5,3.13577365875244,-1.11600005626678,0.0,0.0,4.56174325942993,-23.8838195800781,36.6,0.0,1.7806499004364,-2.51113533973694,-0.560999989509583,0.0,0.0,0.0,0.330312192440033,0.7793,11.0,0.220977559685707,-0.364858984947205,30.2942733764648,0.0,4.44337558746338,0.801928579807281,3.59999990463257,0.480397492647171,0.0,161.059998512268,0.0,0.0,0.0,1.9753086566925,-0.39861935377121,0.0,0.0,5.73205089569092,0.117924742400646,3.65470051765442,0.845483481884003,0.0,0.838005483150482,0.0,61.0194816589355,0.0339817889034748,4.0,1.0,1.12487936019897,-60.4797859191895,3.85773015022278,4.0,0.0245071537792683,-6.35882091522217,0.265562266111374,3.91284251213074,3.08139991760254,0.508888065814972,0.0,2.34598922729492,1.2454559803009,24.1935367584229,8.20553302764893,4.30761861801147,1.61077451705933,48.6383018493652,1.0,3.0,36.5999984741211,0.0,0.275679409503937,0.0,62.0,0.0526215173304081,131.853652954102,3.31089448928833,0.0,0.0,0.0,130.687454223633,0.15451654791832,0.0,0.0,5.29948043823242,0.0,0.0,-0.153149902820587,1.59144532680511,0.0,674.049987792969,0.938735961914062,-0.0161021202802658,0.0,0.0,0.273273646831512,48.6675,0.493016570806503,0.0,18.504846572876,30.973762512207,19.4545764923096,0.3,3.0,18.0,0.0,-0.278349429368973,27.213399887085,5.83856773376465,29.0,1.81323862075806,1.57000005245209,21.9867744445801,11.0,0.0,11.9935503005981,12.0,3.6,0.0,1.46225047111511,0.485556960105896,0.0,1.97530864197531,0.121493719518185,0.0,4.83012723922729,0.0,0.0,0.096225045621395,3.73205089569092,0.0,1.28867518901825,0.375527083873749,6.0,2.0,5.0,4.0,48.4974822998047,0.0,0.0,0.0612640641629696,272.866851806641,3.0,0.0,391.413024902344,333.886352539062,0.0,0.0
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.634585499763489,534.868591308594,43.5669708251953,0.453500300645828,8.86913108825684,22.5764408111572,0.428571432828903,5.0,23.9153594970703,0.0,18.9028987884521,0.543313920497894,2.0,35.4611740112305,355.810424804688,0.0,0.594139099121094,-1.93599998950958,5.0,0.0,4.4594988822937,-55.3161582946777,99.73,1.0,0.425063639879227,-8.94419384002686,-1.98099994659424,0.0,0.0,1.0,0.41605669260025,0.0689000000000001,11.0769233703613,0.110458329319954,-0.17573007941246,27.2971019744873,0.0,1.72744655609131,0.967833578586578,5.02422142028809,-0.0160318668931723,2.38110160827637,172.106997489929,0.0,0.0589255653321743,1.0,3.32409977912903,-0.118189662694931,0.0,0.0558150969445705,2.33629703521729,0.0720535889267921,2.44317555427551,0.804693162441254,0.0539997443556786,1.25524711608887,0.0,83.2214431762695,0.0529831349849701,6.0,1.0,0.425910323858261,-129.817779541016,3.95189094543457,6.0,0.0,-20.9905281066895,0.186314940452576,2.96202850341797,2.44768190383911,0.0382757559418678,0.0,1.61036562919617,3.74809598922729,70.2957534790039,9.5874195098877,0.5,1.02552545070648,43.4147987365723,0.75,3.0,17.0699996948242,0.333333343267441,0.139759227633476,0.456179112195969,143.0,0.225680187344551,146.105316162109,6.08072710037231,0.0,1.21644043922424,0.225328728556633,227.91081237793,0.195306822657585,0.117851130664349,0.0981440246105194,9.61996173858643,0.151374712586403,2.0,-0.304660618305206,1.38249683380127,0.243120849132538,573.070007324219,0.835027635097504,-0.0492612607777119,0.0,0.0,0.29493373632431,45.3086,0.559027254581451,1.0,15.9343976974487,16.0059280395508,15.3815498352051,0.230769230769231,1.0,14.0,2.62074136734009,-0.355769038200378,20.2950038909912,2.43093061447144,27.0,1.05901026725769,1.35000002384186,17.2950038909912,11.0769230769231,1.59054148197174,11.988697052002,16.5437164306641,5.0242214532872,0.0,1.04433107376099,0.36996927857399,2.0,3.32409972299169,0.527428686618805,1.0,5.57005214691162,1.0,0.0,0.0,3.68898367881775,1.31037068367004,0.20412415266037,0.255301415920258,2.0,2.84900808334351,3.0,7.0,49.2647552490234,0.0,1.74382984638214,0.164972379803658,259.663299560547,3.0,1.07013893127441,664.686340332031,342.884735107422,1.0,0.0
+InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,6.21558332443237,1779.53332519531,105.569801330566,0.426843464374542,12.8068265914917,31.6985969543457,0.5,9.0,136.050933837891,0.0,56.804313659668,6.50152826309204,4.0,320.7978515625,701.714416503906,0.0,10.8333721160889,1.6298999786377,6.0,2.0,4.55031681060791,-1073.90771484375,104.14,1.0,14.6406936645508,-65.8521270751953,4.6230001449585,2.0,0.0,7.0,0.882859885692596,5.41540000000001,35.3107643127441,0.144199371337891,-0.334104150533676,101.877685546875,0.0,10.575098991394,0.8490149974823,14.6319446563721,-0.211837515234947,8.10690975189209,601.291984558105,1.43938672542572,0.0721687823534012,4.0,6.95155715942383,0.226067692041397,1.09162104129791,0.366010159254074,17.9087390899658,-0.0621835589408875,26.2441005706787,0.596315324306488,0.80411422252655,1.99623429775238,0.0,359.862701416016,0.0355586633086205,7.0,3.0,2.52933573722839,-1204.68188476562,17.0294246673584,7.0,0.224923878908157,-73.871208190918,0.117232657968998,14.3354663848877,6.03979110717773,1.06487166881561,4.0,11.668119430542,2.656574010849,189.730667114258,21.9137420654297,0.16666667163372,9.41854858398438,175.290298461914,1.0,13.0,104.139999389648,5.09344291687012,0.078124113380909,6.94144344329834,1757.0,0.185138016939163,473.876495361328,12.7140026092529,0.0,4.04143524169922,4.91856336593628,1586.35620117188,0.40368464589119,0.0721687823534012,3.38395380973816,28.2575588226318,0.508357048034668,0.0,-1.35138094425201,1.35964107513428,1.22368335723877,6757.08984375,0.78716504573822,-0.0828668028116226,0.0,4.0,0.261738836765289,171.9546,0.510433375835419,13.0,64.4323120117188,34.969856262207,54.7266731262207,0.270833333333333,1.0,85.0,0.0,-0.392644286155701,81.3277893066406,1.43562078475952,89.0,3.15994763374329,4.32000017166138,97.0793228149414,35.3107638888889,0.0,11.8999996185303,96.721534729004,14.6319444444444,10.0,3.996497631073,0.422364264726639,0.0,6.95155709342561,0.324310541152954,9.0,19.643497467041,0.0,0.0,0.321975260972977,17.206615447998,31.6506214141846,1.86477935314178,0.275616616010666,2.0,14.3236303329468,7.0,7.0,400.616821289062,2.0,11.5602998733521,0.21283495426178,171.719680786133,13.0,8.4569091796875,2984.21508789062,531.582397460938,0.0,1.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.438459068536758,108.96369934082,74.6008453369141,0.404746919870377,11.1184196472168,14.9279670715332,0.333333343267441,2.0,11.5127458572388,0.0,3.0,1.95765221118927,0.0,166.381958007812,354.198089599609,0.0,2.62753510475159,2.55640006065369,6.0,6.0,4.90178108215332,-169.553634643555,47.58,0.0,3.17249298095703,-27.7389888763428,2.40599989891052,0.0,0.0,0.0,0.327585756778717,4.04356,12.0714282989502,2.90133805869175e-10,-0.0217668302357197,25.0,0.0,3.33378648757935,0.576616287231445,4.67999982833862,-0.0224696286022663,9.1254653930664,265.913993835449,0.0,0.0,0.0,2.02040815353394,-0.168950691819191,0.0,0.015625,5.4429349899292,0.0194336883723736,7.34114503860474,0.230020895600319,0.0864933356642723,0.234405711293221,0.0,357.925445556641,0.0321134552359581,2.0,0.0,0.691946685314178,-364.748443603516,4.71500062942505,2.0,0.0,-59.6728782653809,0.25131094455719,3.74139356613159,2.8955020904541,0.302450954914093,0.0,3.1923041343689,6.53518104553223,110.652786254883,6.87158155441284,0.0,1.89992594718933,59.7775993347168,0.5,0.0,47.5800018310547,0.0,0.15365169942379,0.88941341638565,132.0,0.183969885110855,49.7043724060059,3.97607922554016,0.0,0.0,0.434356480836868,50.6518669128418,0.769979119300842,0.0,0.11242251843214,6.9392786026001,0.0370370373129845,0.0,-0.784656941890717,1.37211358547211,0.200526431202888,14.0600004196167,0.761960685253143,-0.128369942307472,0.0,0.0,0.162714838981628,55.912,0.478971779346466,0.0,45.5709915161133,34.9720077514648,22.1393203735352,0.0,0.0,25.0,0.0,-0.257101595401764,35.9462699890137,13.900426864624,14.0,1.99367811148932e-09,1.67999994754791,64.5110931396484,12.0714285714286,0.0,11.9985437393188,65.2825164794922,4.68,4.0,1.04196584224701,0.488394886255264,0.0,2.02040816326531,7.10807609558105,0.0,5.58067274093628,0.0,0.25,0.0,5.30288314819336,5.24148273468018,0.536491930484772,0.42137348651886,0.0,4.02093982696533,10.0,2.0,18.3843269348145,4.0,2.23224329948425,0.238039314746857,-251.000030517578,0.0,1.30823826789856,473.712158203125,106.925415039062,0.0,0.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,315.108581542969,37.5141220092773,0.552456736564636,7.76051044464111,15.9633226394653,0.5,11.0,15.1436309814453,0.0,16.9228973388672,0.319594204425812,2.0,34.9714508056641,293.632019042969,0.0,0.436083346605301,-1.00940001010895,0.0,0.0,3.36466026306152,-40.0734481811523,73.13,0.0,0.312823891639709,-7.96534585952759,-0.773000001907349,2.0,0.0,4.0,0.231049239635468,-0.2686,11.0,0.105905622243881,-0.0617987066507339,24.5011024475098,0.0,0.9112309217453,0.649043023586273,5.625,-0.0687946006655693,0.25,148.076996803284,0.56462162733078,0.0,0.0,6.40000009536743,0.0711429193615913,0.0,0.0,1.44181478023529,-0.0753641799092293,1.50505578517914,0.744005143642426,0.0,0.85254830121994,0.0,94.6177139282227,0.043189886957407,5.0,1.0,0.465148359537125,-108.421516418457,3.50262451171875,5.0,0.0,-21.5508003234863,0.341551572084427,2.65129017829895,1.66304457187653,0.0,0.0,1.0654159784317,1.01888835430145,75.9758834838867,7.98462295532227,0.16666667163372,0.751200199127197,41.8039016723633,1.0,5.0,73.129997253418,1.41421353816986,0.183410257101059,0.31221878528595,92.0,0.264360100030899,101.638542175293,5.47596216201782,0.0,1.78885436058044,0.156109392642975,116.466621398926,0.255994826555252,0.0,0.0,5.90016984939575,0.0,0.0,-0.293341994285583,1.53250336647034,0.0,466.049987792969,0.794441938400269,-0.058307196944952,0.0,3.0,0.173882409930229,40.7296,0.564264178276062,2.0,14.0433835983276,16.0169315338135,11.910008430481,0.5,1.0,10.0,0.0,-0.392380654811859,14.5465745925903,3.72544145584106,25.0,0.845616459846497,1.57000005245209,12.4358568191528,11.0,1.0,11.9989995956421,13.7676706314087,5.625,0.0,1.0206207036972,0.415782511234283,1.0,6.4,4.00872182846069,2.0,4.533371925354,0.0,0.5,0.0,2.18682599067688,2.30940103530884,0.0,0.2082809060812,2.0,1.76289176940918,3.0,3.0,30.8290882110596,0.0,1.05156683921814,0.205558061599731,180.372467041016,5.0,0.38490018248558,423.530120849609,274.990173339844,0.0,0.0
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,2.24770522117615,192.918106079102,28.1192989349365,0.320906192064285,10.2320804595947,13.0220289230347,0.5,3.0,19.2874755859375,0.0,13.2812767028809,1.08164691925049,1.0,78.0236740112305,461.004943847656,0.0,1.71307837963104,0.0781999975442886,11.0,4.0,3.88489055633545,-51.5913162231445,45.82,0.0,2.01303863525391,-6.95991659164429,4.86499977111816,0.0,0.0,0.0,0.0636431500315666,3.3698,10.1730108261108,0.0437401346862316,-0.00506223505362868,31.1587238311768,0.0,2.71277952194214,0.723794162273407,3.78559994697571,-0.0196422412991524,6.08364343643188,190.136995315552,0.5,0.0625,0.0,1.55555558204651,-0.00350326765328646,0.0,0.148308381438255,4.74967050552368,-0.00234738457947969,6.65723514556885,0.632873892784119,0.219811335206032,0.418472975492477,0.0,169.246932983398,0.0282470490783453,2.0,2.0,0.440610438585281,-111.910552978516,4.95056247711182,0.0,0.0,-15.0972709655762,0.1916214376688,3.84061884880066,3.41562128067017,0.0984654203057289,2.0,3.05057907104492,0.00611524004489183,0.0,8.54248905181885,0.0,2.39064002037048,12.6166000366211,1.0,1.0,34.1399993896484,0.0,0.196880087256432,1.63413548469543,164.0,0.167315542697906,134.501892089844,4.75321769714355,0.0,0.0,0.999377191066742,88.9362030029297,0.367126077413559,0.096225045621395,0.612310349941254,6.00322008132935,0.315235257148743,0.0,-0.242753475904465,1.3062025308609,0.563661098480225,574.030029296875,1.0,-0.0327486097812653,0.0,0.0,0.162112727761269,60.178,0.493290424346924,3.0,16.9089260101318,15.995922088623,18.2731170654297,0.0588235294117647,0.0,25.0,0.0,-0.156266584992409,26.7710227966309,7.41628170013428,26.0,0.373649597167969,2.45000004768372,26.8269233703613,10.1730103806228,0.0,11.8500003814697,23.4911079406738,3.7856,5.0,1.04994332790375,0.492005884647369,0.0,1.55555555555556,1.18878972530365,3.0,6.75483989715576,0.0,7.9133334159851,0.0,5.88070917129517,15.7143325805664,0.348110347986221,0.399839133024216,0.0,5.32672452926636,9.0,0.0,33.8962364196777,0.0,4.28990125656128,0.0,122.511070251465,1.0,3.15757918357849,304.828674316406,291.757995605469,0.0,0.0
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.201184466481209,325.316711425781,61.2442054748535,0.352390587329865,7.78720188140869,20.8934860229492,0.5,12.0,15.8512535095215,0.0,14.2900695800781,0.225358620285988,0.0,74.7913665771484,300.353179931641,0.0,0.225064158439636,0.429199993610382,0.0,0.0,3.394291639328,-102.374786376953,85.49,0.0,0.178404599428177,-16.8268299102783,-0.291000008583069,2.0,0.0,4.0,0.361013442277908,0.1149,12.0,0.134919300675392,-0.197442963719368,23.3539295196533,0.0,1.06903564929962,0.578574657440186,7.63888883590698,0.0642147287726402,0.0,185.525996208191,0.646330416202545,0.0,1.0,5.32544374465942,3.78514705516864e-05,0.0,0.0,1.44280898571014,-0.174739584326744,1.40829122066498,0.569919884204865,0.0,0.780109047889709,0.0,179.349609375,0.0501025542616844,6.0,1.0,0.115432038903236,-245.494613647461,3.80386161804199,6.0,0.0,-40.3507194519043,0.288075983524323,2.1770658493042,1.33121955394745,0.0141421351581812,0.0,1.14799833297729,0.184212639927864,116.661209106445,8.30791091918945,0.0,0.580456912517548,43.9767990112305,1.0,6.0,85.4899978637695,0.0,0.172683864831924,0.282349407672882,129.0,0.278634160757065,99.1096420288086,5.85579395294189,0.0,0.0,0.11538390815258,135.661758422852,0.430080145597458,0.0,0.0498786605894566,8.71288394927979,0.0,0.0,-0.588695764541626,1.2374392747879,0.0,309.070007324219,0.720246553421021,-0.0967609733343124,0.0,2.0,0.236419677734375,45.2376,0.525742292404175,4.0,23.1161251068115,34.9693794250488,15.1941165924072,0.545454545454545,1.0,13.0,0.333333343267441,-0.394364327192307,16.9689559936523,9.61517810821533,22.0,1.1208975315094,1.24000000953674,18.7361164093018,12.0,1.41421353816986,11.9985771179199,17.660062789917,7.63888888888889,0.0,0.402368932962418,0.359306335449219,2.0,5.32544378698225,0.352993845939636,0.0,4.07651567459106,0.0,2.06597971916199,0.0,3.00160050392151,1.63299322128296,0.117851130664349,0.160235166549683,0.0,2.02360343933105,6.0,4.0,32.8969497680664,1.0,1.17846834659576,0.279753446578979,58.315185546875,6.0,0.392258912324905,570.811340332031,237.664794921875,0.0,0.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,177.429870605469,41.4473152160645,0.378064930438995,5.3898344039917,14.9217748641968,0.5,6.0,4.39708757400513,0.0,9.56844902038574,0.0322748608887196,0.0,34.6472511291504,189.356582641602,0.0,0.0322748608887196,0.821900010108948,0.0,0.0,3.96614265441895,-32.335865020752,53.31,0.0,0.0,-8.0653829574585,0.9200000166893,1.0,0.0,2.0,0.251423269510269,0.5157,6.0,0.131117656826973,-0.215733915567398,12.6515512466431,0.0,0.288675129413605,0.56314617395401,3.20000004768372,0.121631443500519,0.0,82.0379981994629,0.0,0.0,1.0,5.33333349227905,-0.0234279092401266,0.5,0.0,0.288675129413605,-0.00818125810474157,0.0,0.625245094299316,0.0,0.583533763885498,0.0,113.948356628418,0.049074936658144,3.0,0.0,0.0456435456871986,-106.346641540527,1.67351281642914,3.0,0.0,-26.5255393981934,0.349160969257355,0.738165259361267,0.96607220172882,0.0,0.0,0.281056076288223,0.675519585609436,114.704429626465,4.08517837524414,0.0,0.136718511581421,19.8181991577148,1.0,2.0,53.310001373291,1.0,0.295053899288177,0.0,31.0,0.224300056695938,57.805850982666,2.58346724510193,0.0,0.333333343267441,0.0,53.9495086669922,0.374754905700684,0.0,0.0,4.5371298789978,0.0,0.0,-0.349754273891449,1.36654365062714,0.0,114.029998779297,0.622758507728577,-0.0872375518083572,0.0,2.0,0.294877767562866,21.9815,0.562925755977631,1.0,7.90892601013184,15.9982585906982,6.16246128082275,0.4,0.0,3.0,0.0,-0.345390141010284,7.21349287033081,13.4438934326172,13.0,0.535639047622681,1.46000003814697,3.49827718734741,6.0,0.0,11.9965486526489,2.49827718734741,3.2,0.0,0.40824830532074,0.42555296421051,0.0,5.33333333333333,2.21769237518311,0.0,2.18252205848694,0.0,0.0,0.0,0.866025388240814,0.5,0.0,0.236482247710228,1.0,0.577350258827209,4.0,3.0,9.81912231445312,0.0,0.0,0.377241492271423,76.164306640625,2.0,0.0,283.776519775391,190.112655639648,0.0,1.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,121.094581604004,26.7909145355225,0.353775322437286,5.83927726745605,11.9204893112183,0.333333343267441,2.0,3.67481303215027,0.0,10.6616563796997,0.117851130664349,1.0,14.617208480835,270.423980712891,0.0,0.0,-0.42960000038147,0.0,0.0,4.48481035232544,-6.76176357269287,12.53,0.0,0.0,-4.59599924087524,0.628000020980835,0.0,0.0,2.0,0.174689188599586,0.7952,3.20000004768372,0.158598974347115,-0.0814744234085083,13.1763439178467,0.117851130664349,0.20412415266037,0.524813115596771,1.0,-0.00539234094321728,0.0,64.0429983139038,0.0,0.0,0.0,0.639999985694885,-0.000477831112220883,0.0,0.0,0.0,0.0,0.0,0.846978902816772,0.0,0.391803354024887,0.0,47.2941970825195,0.0385689251124859,1.0,0.0,0.117851130664349,-21.8777885437012,2.04798078536987,1.0,0.0,-14.8704261779785,0.805164992809296,1.36359012126923,0.666065752506256,0.0,0.0,0.6910440325737,0.184556156396866,38.6458206176758,3.83916735649109,0.0,0.235702261328697,18.5394992828369,0.5,1.0,12.5299997329712,1.15470051765442,0.17561212182045,0.0,25.0,0.250931590795517,80.9069290161133,2.564213514328,0.20412415266037,0.5,0.0,37.4266777038574,0.153021097183228,0.0,0.0,3.68426322937012,0.0,0.0,-0.0707859173417091,1.36482834815979,0.0,149.009994506836,0.874960839748383,-0.0481134876608849,0.0,2.0,0.0952931940555573,20.031,0.592326581478119,2.0,5.77446889877319,15.9974174499512,5.66418409347534,0.2,0.0,2.0,0.0,-0.393849730491638,3.33209204673767,31.1162624359131,13.0,0.60888797044754,1.78999996185303,2.33209204673767,3.2,0.0,11.9969358444214,0.0,1.0,0.0,0.20412415266037,0.418726414442062,0.0,0.326530612244898,3.10931634902954,2.0,1.85162401199341,0.0,0.5,0.0,0.98559856414795,2.0,0.0,0.173492237925529,1.0,0.40824830532074,0.0,1.0,8.55392169952393,0.0,0.0,0.125039130449295,214.481399536133,1.0,0.0,142.972366333008,261.775604248047,1.0,1.0
+InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,2.42630624771118,973.643310546875,65.3340148925781,0.3954136967659,10.8731727600098,23.3917560577393,0.5,3.0,98.501319885254,0.0,31.6605548858643,1.75221383571625,3.0,184.524795532227,651.183776855469,0.0,2.43548846244812,-1.19219994544983,12.0,3.0,5.00184106826782,-377.571441650391,63.68,1.0,2.45727324485779,-30.5744895935059,2.28600001335144,0.0,0.0,2.0,0.675301373004913,4.3926,19.7530860900879,0.0459463857114315,-0.313986122608185,55.3154449462891,0.0,3.80492401123047,0.818280816078186,9.27392292022705,-0.14299750328064,8.46354866027832,363.114991188049,0.0,0.144337564706802,2.0,5.04166650772095,0.271440804004669,0.365148365497589,0.124648496508598,5.63974189758301,-0.275226891040802,7.31143283843994,0.652751803398132,0.174257785081863,1.33564949035645,0.0,253.132171630859,0.0320889465510845,4.0,1.0,0.902124762535095,-517.954650878906,9.4183282852173,4.0,0.0,-41.9422607421875,0.169092744588852,7.37874698638916,4.3221583366394,0.148626267910004,3.0,5.28177499771118,1.42134082317352,77.7823791503906,22.8616485595703,0.0,3.83609008789062,94.3161010742188,1.0,5.0,59.9199981689453,1.52930331230164,0.1354059278965,1.99297702312469,506.0,0.323747336864471,346.866882324219,17.4890804290771,0.0,1.52181828022003,1.20165264606476,709.753051757812,0.347248166799545,0.144337564706802,0.592748403549194,17.0517997741699,0.23814482986927,1.0,-0.710533201694489,1.3966988325119,0.378629595041275,1801.06994628906,0.893297672271729,-0.0575366355478764,0.333333343267441,0.0,0.277164787054062,96.5842,0.609032809734344,6.0,43.4688911437988,34.970157623291,33.2286758422852,0.185185185185185,0.0,37.0,0.25,-0.346215307712555,48.5159873962402,1.40614628791809,47.0,1.05041015148163,2.67000007629395,55.266788482666,19.7530864197531,0.0,11.9985103607178,53.2008895874023,9.27392257121987,6.0,1.54731369018555,0.39225235581398,1.0,5.04166666666667,0.408800065517426,7.0,10.6500368118286,0.0,7.87924528121948,0.0,9.04504299163818,17.9404563903809,0.393634557723999,0.189057171344757,1.0,7.21736097335815,12.0,3.0,200.764068603516,2.0,5.20992040634155,0.106702320277691,222.70182800293,5.0,3.62571668624878,1491.59802246094,475.834014892578,1.0,2.0
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.402368932962418,145.38850402832,47.0811614990234,0.203239262104034,7.68526124954224,22.2846374511719,0.428571432828903,2.0,8.46368598937988,0.0,6.85724210739136,0.249988168478012,0.0,81.8269729614258,312.340240478516,0.0,0.221938207745552,-0.394199997186661,6.0,2.0,3.33899903297424,-65.6360321044922,61.69,0.0,0.187363892793655,-9.6878318786621,0.319999992847443,1.0,0.0,0.0,0.0554909333586693,1.8856,8.10000038146973,0.00381482602097094,0.01047417614609,18.3647575378418,0.0,0.98559856414795,0.81072610616684,4.0,-0.0189683251082897,0.333333343267441,132.077997207642,0.142857149243355,0.0,0.0,2.28571438789368,-0.00091782386880368,0.0,0.0277777779847383,1.1148077249527,-0.0146265085786581,1.04044008255005,0.463925719261169,0.0263114888221025,0.372129678726196,0.0,209.440521240234,0.0570387244224548,4.0,1.0,0.157868936657906,-167.998947143555,2.70115494728088,4.0,0.0,-24.7965259552002,0.38794732093811,1.74996447563171,1.74658298492432,0.0,4.0,1.1018134355545,0.155393645167351,78.3528747558594,6.52469873428345,0.0,0.596823811531067,36.918701171875,0.75,2.0,61.689998626709,0.0,0.295919209718704,0.362776964902878,100.0,0.296372950077057,70.8141326904297,4.75322484970093,0.0,0.0,0.123588941991329,56.8022842407227,0.536074280738831,0.0,0.0293697491288185,8.70645427703857,0.0833333358168602,1.0,-0.430002331733704,1.16065096855164,0.117851130664349,166.039993286133,0.799451589584351,-0.0634680390357971,0.0,0.0,0.130157008767128,37.3062,0.478661984205246,0.0,12.2689142227173,16.0168724060059,11.439302444458,0.2,0.0,11.0,0.200000002980232,-0.311220824718475,13.3289251327515,13.4126348495483,16.0,0.0248905885964632,1.67999994754791,12.9931087493896,8.1,0.0,11.9989995956421,7.66073846817017,4.0,6.0,0.40824830532074,0.478749722242355,1.0,2.28571428571429,12.9552049636841,0.0,3.70324802398682,0.0,3.30192732810974,0.0,3.12102699279785,5.65685415267944,0.0,0.267687916755676,0.0,2.04798078536987,10.0,0.0,15.1950235366821,0.0,1.47140455245972,0.200548395514488,-28.1879405975342,2.0,0.902368903160095,313.387451171875,181.252578735352,0.0,0.0
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.144337564706802,120.256675720215,27.0440845489502,0.30777508020401,6.59802532196045,12.3772573471069,0.400000005960464,2.0,5.44854593276978,0.0,8.77324199676514,0.0977283865213394,0.0,38.4701957702637,309.868469238281,0.0,0.0966604053974152,0.223100006580353,0.0,0.0,3.03827881813049,-21.5865707397461,41.9,0.0,0.0719123482704163,-4.84970474243164,0.449000000953674,0.0,0.0,2.0,0.147481873631477,0.4091,6.125,0.053958348929882,-0.055682860314846,14.8447580337524,0.0,0.492799282073975,0.566416203975677,3.11111116409302,-0.0484479926526546,0.0,108.055997848511,0.0,0.0,0.0,1.79999995231628,0.0549362823367119,0.333333343267441,0.0304290316998959,0.594861328601837,-0.0238798297941685,0.492799282073975,0.648142993450165,0.0136082759127021,0.363688945770264,0.0,116.344352722168,0.0374321974813938,4.0,1.0,0.0577350258827209,-65.2836685180664,2.31988120079041,4.0,0.0,-14.6668281555176,0.481271296739578,1.38356494903564,1.60529434680939,0.0,0.0,0.839112281799316,0.0497736111283302,20.789571762085,4.57959890365601,0.0,0.471429884433746,30.0191993713379,0.666666686534882,1.0,41.9000015258789,0.0,0.159382924437523,0.268005818128586,60.0,0.196632519364357,70.8645477294922,2.72719717025757,0.0,0.0,0.0486815720796585,39.7638359069824,0.351857006549835,0.0,0.0111111113801599,4.09263944625854,0.102062076330185,0.0,-0.197435602545738,1.40998005867004,0.0721687823534012,140.039993286133,0.937126696109772,-0.0443564839661121,0.0,0.0,0.115471802651882,25.3732,0.504515588283539,2.0,10.2689142227173,15.9977855682373,9.96519756317139,0.125,1.0,7.0,0.0,-0.296010166406631,11.2696714401245,10.0054235458374,14.0,0.247107610106468,1.46000003814697,8.9372091293335,6.125,1.0,11.9969358444214,3.83036923408508,3.11111111111111,2.0,0.20412415266037,0.597689390182495,1.0,1.8,0.446101635694504,0.0,2.91228413581848,0.0,3.96540641784668,0.0,2.30209517478943,0.0,0.0,0.35053163766861,0.0,1.59538793563843,4.0,0.0,11.1099710464478,0.0,1.10517168045044,0.0628733262419701,97.969337463379,1.0,0.348461717367172,185.540344238281,214.313690185547,1.0,1.0
+InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,4.6350245475769,270.522186279297,25.2906379699707,0.162165001034737,11.2950410842896,16.4990787506104,0.5,0.0,47.2791213989258,0.0,17.4913120269775,1.97703003883362,0.0,114.690879821777,557.03759765625,0.0,3.1658251285553,3.21659994125366,21.0,3.0,6.62159824371338,-88.3583145141602,0.0,0.0,4.2437629699707,-4.89722919464111,6.13399982452393,0.0,0.0,1.0,0.00472608953714371,5.5532,13.4399995803833,0.0077901566401124,-5.5544118367834e-05,47.6286888122559,0.0,4.01954030990601,0.969595849514008,5.0,-0.00281117693521082,14.6705207824707,252.230993270874,0.0,0.0625,0.0,1.92627823352814,0.000320661813020706,0.0,0.181236639618874,7.39984464645386,0.00028612109599635,11.6416597366333,0.630376279354095,0.351989060640335,0.485644400119781,0.0,205.894317626953,0.0296193268150091,0.0,0.0,0.76678729057312,-158.621810913086,7.68317461013794,0.0,0.0,-8.79155921936035,0.0793948397040367,6.19606637954712,3.59190154075623,0.20729698240757,9.0,5.10177755355835,10.3465156555176,0.0,16.3092613220215,0.0,4.08301877975464,97.119400024414,1.0,0.0,0.0,2.06503129005432,0.0817557126283646,3.06801581382751,364.0,0.328979671001434,195.600006103516,12.5903072357178,0.0,2.37477493286133,2.0545871257782,150.691024780273,0.369623750448227,0.096225045621395,1.42765092849731,9.19060707092285,0.406472027301788,0.0,-0.284759610891342,1.2350766658783,0.912756025791168,1261.0,1.0,-0.0157827027142048,0.0,0.0,0.127383857965469,91.105,0.532228171825409,2.0,21.0,12.1502876281738,25.0,0.0,0.0,41.0,0.0,-0.173958510160446,38.0,1.10361242294312,37.0,0.127051696181297,3.76999998092651,41.0,13.44,0.0,11.8500003814697,36.0,5.0,9.0,1.36056053638458,0.540683507919312,0.0,1.92627824019025,1.02728688716888,2.0,9.64627647399902,0.0,14.7317943572998,0.0,9.15354824066162,31.6515140533447,0.477210491895676,0.220236927270889,1.0,8.4356336593628,18.0,0.0,69.3340606689453,0.0,7.48173332214355,0.0,145.248947143555,0.0,5.74008941650391,429.144012451172,351.143280029297,0.0,0.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.706875443458557,105.908721923828,25.5147876739502,0.141570433974266,8.51525688171387,9.38903427124023,0.5,4.0,12.1820907592773,0.0,10.2284488677979,0.466725438833237,0.0,61.5724601745605,355.309692382812,0.0,0.422864824533463,0.474999994039536,6.0,2.0,3.34645557403564,-35.8265991210938,62.1,0.0,0.346078842878342,-5.72963619232178,0.275000005960464,0.0,0.0,0.0,0.08992038667202,2.2021,10.0833330154419,0.0162488631904125,-0.021353542804718,21.8915500640869,0.0,1.58205497264862,0.826484978199005,4.88888883590698,0.0137566467747092,0.333333343267441,158.095996856689,0.125,0.0,0.0,2.77777767181396,-0.0244550108909607,0.0,0.0277777779847383,1.86607563495636,-0.0171169266104698,1.84254634380341,0.512277901172638,0.0248451996594667,0.298074424266815,0.0,173.292373657227,0.0264249332249165,5.0,2.0,0.249071195721626,-100.832038879395,3.28094267845154,5.0,0.0,-16.12575340271,0.247514575719833,2.21294140815735,1.90032386779785,0.0333333350718021,4.0,1.45126187801361,0.225624993443489,0.0,7.9127631187439,0.0,0.776368796825409,45.407901763916,1.0,3.0,62.0999984741211,1.15470051765442,0.184891924262047,0.451580822467804,138.0,0.307693868875504,64.6725082397461,5.88386583328247,0.0,0.63245552778244,0.204993769526482,37.6303939819336,0.487722098827362,0.0,0.0797359496355057,3.33601474761963,0.0833333358168602,0.0,-0.283786356449127,1.22186589241028,0.107038088142872,229.050003051758,1.0,-0.0453850664198399,0.0,0.0,0.130207613110542,46.095,0.529883503913879,0.0,14.6289024353027,16.0168724060059,13.9654760360718,0.25,1.0,15.0,0.16666667163372,-0.304970294237137,16.8826694488525,12.3920269012451,19.0,0.128573402762413,1.67999994754791,17.3254795074463,10.0833333333333,0.894427180290222,11.9989995956421,11.9931087493896,4.88888888888889,6.0,0.606493055820465,0.550411939620972,2.0,2.77777777777778,1.22106635570526,0.0,4.57458591461182,0.0,3.30192732810974,0.0,3.91745018959045,5.65685415267944,0.117851130664349,0.240159332752228,1.0,2.49884915351868,11.0,1.0,21.5324649810791,0.0,1.73876953125,0.0,8.7249231338501,3.0,1.1175240278244,206.740753173828,182.017303466797,0.0,0.0
+InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,1.45665061473846,551.547424316406,48.4512786865234,0.470327079296112,10.7106351852417,21.149543762207,0.428571432828903,0.0,33.647876739502,0.0,22.0676918029785,1.08203196525574,0.0,48.6329612731934,396.336120605469,0.766309440135956,1.5310800075531,-0.929899990558624,0.0,0.0,5.47773933410645,-66.9190521240234,43.17,0.0,1.96647226810455,-13.6074466705322,0.744000017642975,0.0,0.0,6.0,0.514885008335114,-1.0058,10.8800001144409,0.0311272870749235,-0.217502370476723,34.692310333252,0.335410207509995,2.898118019104,0.605513274669647,3.74609780311584,-0.178406208753586,6.08364343643188,218.150995254517,0.200000002980232,0.0,5.0,1.86555624008179,0.191740557551384,0.0,0.312860637903214,5.16036033630371,0.00221714284271002,8.11326122283936,0.804224669933319,0.475481152534485,1.10661470890045,0.0,97.5762939453125,0.0424340628087521,5.0,2.0,0.621719896793365,-134.265182495117,6.05378532409668,5.0,0.0,-27.3017349243164,0.208648279309273,4.88131093978882,3.43388652801514,0.138439759612083,0.0,2.81718921661377,0.864714026451111,102.073455810547,12.2888669967651,0.0,2.12561440467834,66.2043991088867,0.75,3.0,43.1699981689453,0.0,0.157172471284866,1.43304240703583,217.0,0.267081528902054,199.779144287109,8.47246170043945,0.5,0.0,0.812445163726807,274.896514892578,0.19577531516552,0.0,0.452179193496704,10.5411348342896,0.803452134132385,0.0,-0.269387245178223,1.50922775268555,1.49169266223907,817.049987792969,0.795201659202576,-0.0547777079045773,0.0,0.0,0.216424211859703,53.1826,0.557578802108765,3.0,19.6289024353027,15.9959239959717,22.1598510742188,0.15,3.0,29.0,0.0,-0.287609100341797,24.3254795074463,7.53453969955444,30.0,0.382519096136093,2.23000001907349,33.3458671569824,10.88,0.0,11.8999996185303,36.8404197692871,3.74609781477627,6.0,1.28645730018616,0.481321901082993,0.0,1.41964689904934,0.706829309463501,0.0,7.90294790267944,0.0,5.13504266738892,0.0,5.72209024429321,11.8415718078613,0.437474399805069,0.279430687427521,0.0,5.15855836868286,11.0,5.0,57.0655555725098,0.0,4.21790742874146,0.204798340797424,303.256988525391,3.0,2.47045612335205,685.812561035156,400.833282470703,3.0,0.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.16666667163372,268.107208251953,31.2176036834717,0.455249458551407,7.50366020202637,12.6512336730957,0.428571432828903,10.0,13.6370086669922,0.0,18.178897857666,0.279811501502991,1.0,43.655345916748,350.500427246094,0.0,0.282820582389832,1.23570001125336,0.0,0.0,4.29299449920654,-39.5290107727051,26.3,2.0,0.171958014369011,-7.50304126739502,2.18600010871887,0.0,0.0,3.0,0.273057341575623,1.7617,10.0,0.0867909416556358,-0.176942571997643,25.0191020965576,0.0,0.606493055820465,0.709622085094452,5.76000022888184,0.0732554718852043,0.5,128.085996627808,0.0,0.0,1.0,7.0,-0.0329196527600288,0.5,0.0,0.997890949249268,-0.000557592196855694,0.747890949249268,0.732689023017883,0.0,0.663434684276581,0.0,108.02571105957,0.0313056372106075,2.0,1.0,0.467173844575882,-97.815040588379,3.42992234230042,2.0,0.0,-18.566370010376,0.343967795372009,2.5696587562561,1.31312370300293,0.0,0.0,0.937087059020996,1.52695453166962,53.6195411682129,8.27938938140869,0.650697648525238,0.544130742549896,39.9681015014648,0.75,5.0,26.2999992370605,2.80534768104553,0.289350479841232,0.217594742774963,96.0,0.31595566868782,119.657600402832,6.24768972396851,0.0,2.44948983192444,0.0920976400375366,108.347473144531,0.267310976982117,0.0,0.0481125228106976,5.11261606216431,0.0,0.0,-0.242044553160667,1.37772583961487,0.0,439.019989013672,0.867317736148834,-0.0459427200257778,0.0,4.0,0.262033939361572,40.611,0.476847529411316,2.0,11.5489377975464,15.9959182739258,9.99627590179443,0.555555555555556,0.0,8.0,0.0,-0.311501413583755,11.7707452774048,3.75179624557495,24.0,0.718576014041901,2.11999988555908,9.32836818695068,10.0,0.0,11.8900003433228,9.66045951843262,5.76,1.0,0.696923434734344,0.445628792047501,0.0,7.0,1.02826404571533,1.0,3.87694931030273,0.0,1.31037068367004,0.0,1.9242502450943,2.70160007476807,0.0,0.158601507544518,2.0,1.47517478466034,3.0,2.0,27.8115882873535,0.0,0.667497277259827,0.132682234048843,188.068542480469,5.0,0.25,365.922241210938,296.094268798828,0.0,1.0
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,1.60859644412994,,,,10.1799783706665,,0.454545468091965,7.0,,0.0,16.0738277435303,0.806065320968628,0.0,,,0.0,0.953585743904114,1.40639996528625,10.0,4.0,3.3925347328186,,132.68,1.0,0.902746856212616,,2.45199990272522,1.0,0.0,3.0,0.809455096721649,3.9848,16.3718814849854,,-0.431308269500732,29.5861721038818,0.0,4.50703191757202,,6.40582704544067,-0.133136212825775,3.38654565811157,303.17699432373,0.512992799282074,0.113077633082867,1.0,4.25,0.298081129789352,0.75394743680954,0.107108667492867,4.44344043731689,-0.279452115297318,5.24973821640015,,0.111772589385509,,3.0,,,5.0,2.0,0.520062506198883,,5.70082187652588,5.0,0.0134987309575081,,,4.18003606796265,,0.0454271920025349,3.0,2.70586347579956,1.97796094417572,,,0.0,1.82236266136169,27.209400177002,0.833333313465118,4.0,132.679992675781,0.0,,1.01451373100281,353.0,,,,0.0,0.0,0.604545474052429,,,0.235702261328697,0.34177154302597,,0.287457466125488,0.0,,,0.464041620492935,245.110000610352,,,0.0,2.0,0.475094169378281,64.4168,,0.0,34.8117256164551,31.9720726013184,29.0190601348877,0.19047619047619,0.0,26.0,0.5,-0.341592609882355,48.0468826293945,,24.0,,1.24000000953674,39.6226654052734,16.3718820861678,0.338061690330505,11.9974594116211,36.2425765991211,6.40582726326743,0.0,2.60760712623596,,1.0,4.25,,4.0,9.51916122436523,0.0,1.31037068367004,0.288675129413605,6.87029600143433,5.87101554870605,0.86237245798111,,0.0,4.6957893371582,16.0,3.0,,0.0,3.31979608535767,,,4.0,2.4961793422699,,,2.0,0.0
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,1.42892241477966,268.180694580078,46.0943565368652,0.456610709428787,13.2399339675903,11.9714612960815,0.428571432828903,5.0,20.0712451934814,1.0,16.1816558837891,2.3341372013092,2.0,105.424812316895,373.549652099609,0.0,3.6075336933136,3.23449993133545,0.0,0.0,5.94171857833862,-127.466674804688,62.68,2.0,4.68471479415894,-15.4922342300415,2.26799988746643,0.0,0.0,0.0,0.43500217795372,2.8514,12.4567470550537,0.176400944590569,-0.228622242808342,33.3183441162109,0.0,3.06982517242432,0.860360383987427,4.34911251068115,0.0984530672430992,4.24264049530029,292.5299949646,0.25,0.0372678004205227,2.0,2.48828125,-0.0228299684822559,0.0,0.184332758188248,5.29395484924316,-0.199142158031464,8.15641498565674,0.488546073436737,0.278502225875854,0.590689599514008,0.0,232.206665039062,0.026368111371994,4.0,2.0,3.56898164749146,-280.755645751953,6.59340715408325,4.0,0.892755091190338,-34.1228981018066,0.230439200997353,7.77732419967651,1.89935302734375,0.149249538779259,0.0,4.03246784210205,10.4619903564453,80.4631881713867,8.4715747833252,0.0,3.24216198921204,68.1818008422852,0.75,2.0,62.6800003051758,0.0,0.273214757442474,2.48183035850525,183.0,0.199546992778778,100.702865600586,5.0778284072876,0.0,0.0,1.46552443504333,121.757476806641,0.511453926563263,0.0641500279307365,0.995282053947449,5.43519735336304,0.347716152667999,0.0,-0.61838698387146,1.34790503978729,0.615596115589142,385.070007324219,0.822773337364197,-0.0751584395766258,0.0,0.0,0.356682658195496,62.8682,0.377504646778107,2.0,47.1749382019043,34.9710578918457,27.6350154876709,0.117647058823529,1.0,24.0,0.0,-0.27961865067482,75.3890151977539,6.87109088897705,24.0,1.49439382553101,1.67999994754791,42.1041107177734,12.4567474048443,0.0,11.9985370635986,39.1493873596191,4.3491124260355,2.0,2.35380864143372,0.513789713382721,0.0,2.48828125,0.0,2.0,7.7590389251709,0.0,3.96540641784668,0.353553384542465,5.42431783676147,6.87156677246094,0.36982524394989,0.224203065037727,0.0,4.68657207489014,5.0,3.0,42.9556312561035,3.0,3.92355966567993,0.177226677536964,-10.4004716873169,2.0,2.06961703300476,548.936340332031,221.806198120117,1.0,0.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,94.5737533569336,28.5616397857666,0.444410175085068,4.35178089141846,12.4307584762573,0.5,3.0,1.51560270786285,0.0,6.559241771698,0.0,0.0,24.7360286712646,235.751815795898,0.0,0.0,-0.107600003480911,0.0,0.0,3.31247305870056,-10.8298282623291,20.23,0.0,0.0,-4.81987142562866,-0.0759999975562096,1.0,0.0,2.0,0.0836360454559326,-0.00140000000000001,3.0,0.144171357154846,-0.0332380123436451,8.32275772094727,0.0,0.0,0.850923895835876,2.0,-0.00858001224696636,0.0,40.0209989547729,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.722939074039459,0.0,0.316514283418655,0.0,82.7851867675781,0.0416025817394257,1.0,0.0,0.0,-36.2446784973145,1.02333450317383,1.0,0.0,-16.1308822631836,0.904455125331879,0.31622776389122,0.499340623617172,0.0,0.0,0.0,0.0115777598693967,63.0459403991699,2.42795610427856,0.0,0.0,12.555100440979,1.0,0.0,20.2299995422363,1.0,0.478992462158203,0.0,6.0,0.237624272704124,64.544075012207,1.57857382297516,0.0,0.0,0.0,28.2584266662598,0.277060925960541,0.0,0.0,3.71428275108337,0.0,0.0,-0.121301703155041,1.76772332191467,0.0,58.0099983215332,0.789001286029816,-0.0539859533309937,0.0,2.0,0.0669408664107323,12.7598,0.585802316665649,1.0,3.77446913719177,15.9979410171509,2.33209204673767,0.0,0.0,0.0,0.0,-0.422125220298767,1.33209192752838,32.3518676757812,9.0,0.350041717290878,1.57000005245209,0.0,3.0,0.0,11.9966878890991,0.0,2.0,0.0,0.0,0.737510800361633,0.0,0.0,13.0652303695679,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.205662950873375,1.0,0.0,0.0,1.0,4.21947765350342,0.0,0.0,0.210998699069023,133.227386474609,0.0,0.0,130.818435668945,216.012573242188,0.0,0.0
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,2.98981118202209,1136.46569824219,67.0233840942383,0.473892062902451,10.6020040512085,26.8085060119629,0.333333343267441,2.0,52.4474067687988,0.0,32.8717613220215,2.33882617950439,2.0,114.06974029541,472.063690185547,0.0,3.05313563346863,0.235100001096725,0.0,0.0,4.92150735855103,-290.522094726562,97.5,3.0,3.0152735710144,-25.2505207061768,0.137999996542931,2.0,0.0,5.0,0.852550268173218,0.2374,19.7530860900879,0.157810792326927,-0.433201193809509,52.9282379150391,0.0,6.14030265808105,0.67370331287384,7.93499994277954,-0.023308115079999,7.17539262771606,326.198991775513,1.28049027919769,0.127240225672722,5.0,3.70408153533936,0.0416607372462749,1.90000247955322,0.225366085767746,9.12922191619873,0.0394603759050369,10.1778497695923,0.710663497447968,0.301487296819687,1.80997562408447,0.0,181.671524047852,0.0426961779594421,6.0,2.0,1.03051054477692,-462.695831298828,8.3823356628418,6.0,0.0395284704864025,-40.2148742675781,0.153866082429886,6.64001226425171,3.84390258789062,0.255121737718582,0.0,5.20849990844727,0.0552720092236996,155.826354980469,13.3968467712402,0.200000002980232,3.59655332565308,88.9273986816406,0.5,1.0,96.3000030517578,3.2093026638031,0.11800279468298,2.1889111995697,396.0,0.166447475552559,280.176177978516,7.43877744674683,0.0,3.49456715583801,1.39405238628387,713.575500488281,0.289336502552032,0.19245009124279,0.880340337753296,16.8327941894531,0.383276641368866,0.0,-0.736905813217163,1.4491982460022,0.594116032123566,1900.06994628906,0.751825392246246,-0.064047634601593,0.200000002980232,2.0,0.360632508993149,87.1925,0.538406848907471,6.0,30.0068016052246,16.0066509246826,30.1552925109863,0.037037037037037,1.0,46.0,0.0,-0.392007738351822,45.8666915893555,4.66237497329712,48.0,2.11416697502136,2.67000007629395,55.0207138061523,19.7530864197531,0.0,11.9884386062622,53.9104270935059,7.935,2.0,2.11449432373047,0.436899334192276,0.0,3.70408163265306,0.0222661718726158,4.0,10.8681240081787,0.0,6.79064464569092,0.117851130664349,10.0932712554932,17.0301761627197,0.97556185722351,0.286925911903381,1.0,7.70803689956665,5.0,7.0,126.296607971191,0.0,5.21671295166016,0.248174592852592,264.547027587891,1.0,3.9629693031311,1599.16149902344,446.218536376953,3.0,2.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,1.04034233093262,299.392395019531,41.4750099182129,0.54299122095108,9.60494995117188,23.7459373474121,0.444444447755814,0.0,21.9975185394287,0.0,11.7984838485718,0.607122421264648,0.0,61.5592842102051,390.069000244141,0.0,0.66037505865097,0.0221999995410442,12.0,4.0,5.60770702362061,-63.1899871826172,52.04,0.0,0.709639012813568,-7.68784236907959,0.824000000953674,0.0,0.0,0.0,0.0307658463716507,2.518,10.5155553817749,0.0253652185201645,-0.0100592700764537,31.3215160369873,0.0,1.75930559635162,0.760548710823059,4.67999982833862,-0.0049479310400784,1.89484846591949,172.14599609375,0.0,0.0,0.0,2.75,-0.000353586976416409,0.0,0.0555555559694767,2.1989119052887,0.00011701703624567,2.88035488128662,0.672616600990295,0.0598527938127518,0.690434217453003,0.0,141.962982177734,0.0547609366476536,2.0,0.0,0.359116762876511,-145.723571777344,4.47008466720581,2.0,0.0,-17.7290706634521,0.294637829065323,3.24401688575745,1.68013167381287,0.0277777779847383,8.0,2.15470051765442,0.000492840015795082,43.5601463317871,12.7161264419556,0.0,1.35113930702209,66.5709991455078,0.800000011920929,1.0,52.0400009155273,0.0,0.120897382497787,0.940455734729767,200.0,0.381881535053253,126.474960327148,10.7134466171265,0.0,0.0,0.453038930892944,129.825271606445,0.327383369207382,0.0,0.220227867364883,10.2969312667847,0.16666667163372,0.0,-0.336055725812912,1.60902011394501,0.262891709804535,547.02001953125,0.899545192718506,-0.040885329246521,0.0,0.0,0.102058783173561,60.7028,0.532963514328003,0.0,14.7199764251709,14.0040864944458,15.3323707580566,0.0666666666666667,0.0,18.0,0.0,-0.303442746400833,20.6647415161133,6.49099445343018,26.0,0.322547316551208,2.55999994277954,18.6647415161133,10.5155555555556,0.0,11.8500003814697,12.3323707580566,4.68,10.0,0.910683631896973,0.533065438270569,0.0,2.75,3.51963901519775,0.0,6.03990364074707,2.0,9.90748405456543,0.0,4.7876935005188,14.0599384307861,0.0833333358168602,0.132126063108444,0.0,3.51453518867493,14.0,2.0,40.5194969177246,0.0,3.00613451004028,0.100454837083817,149.703201293945,1.0,1.83991479873657,445.115966796875,291.666168212891,0.0,0.0
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,9.35339832305908,2242.73486328125,174.873718261719,0.49057748913765,12.9253206253052,45.6732063293457,0.481481492519379,3.0,232.349670410156,0.0,54.0569686889648,4.7367959022522,0.0,666.335510253906,726.827453613281,0.0,5.80765914916992,-4.57040023803711,24.0,14.0,5.71229553222656,-3838.75756835938,437.74,0.0,7.16057634353638,-133.571151733398,-2.71399998664856,6.0,4.0,0.0,1.35550630092621,5.1616,47.478458404541,0.0874740928411484,-0.485535621643066,103.355033874512,0.0,14.4179229736328,0.917803466320038,17.8752002716064,-0.0484974086284637,0.0,852.645988464355,10.797119140625,0.0,6.0,10.52734375,-0.193183839321136,0.0,0.125863581895828,21.3481788635254,-0.0436845421791077,32.1558609008789,0.376557916402817,0.275738030672073,2.16934943199158,0.0,644.532043457031,0.0441787131130695,18.0,10.0,2.83245873451233,-3713.14819335938,18.6347312927246,22.0,0.129261121153831,-129.20051574707,0.0622641332447529,15.2974863052368,6.79308223724365,0.539522230625153,10.0,10.2356443405151,20.8885555267334,307.000854492188,31.857816696167,0.0,7.05727195739746,217.592407226562,0.928571403026581,9.0,426.420013427734,0.0,0.0515727698802948,5.0102219581604,2634.0,0.27447098493576,402.465423583984,22.2780017852783,0.0,0.0,3.15249872207642,2318.6025390625,0.623442113399506,0.0,2.10343360900879,47.2182502746582,0.33791571855545,2.0,-3.59164881706238,1.59657227993011,0.937020421028137,4263.259765625,0.703044652938843,-0.124972902238369,0.0,0.0,0.315780818462372,199.1444,0.533556938171387,0.0,97.0624465942383,31.9753131866455,103.401390075684,0.142857142857143,0.0,110.0,1.29482793807983,-0.359703570604324,131.952713012695,1.57106566429138,82.0,2.78673362731934,2.11999988555908,144.746276855469,47.4784580498866,0.0,11.9989995956421,158.181365966797,17.8752,26.0,8.81057643890381,0.572437822818756,2.0,10.52734375,0.0518466047942638,0.0,28.9362106323242,2.0,9.36526298522949,1.15470051765442,21.4594135284424,37.7282447814941,2.54207372665405,0.21323125064373,0.0,17.9481086730957,58.0,20.0,685.941467285156,0.0,15.1876564025879,0.29695537686348,-255.235855102539,9.0,10.9210119247437,5955.8828125,389.296203613281,0.0,0.0
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,2.60947561264038,592.896850585938,69.0615081787109,0.354671537876129,12.5848503112793,34.388256072998,0.5,0.0,74.4213409423828,0.0,17.264518737793,1.07362878322601,0.0,137.0205078125,517.054931640625,0.0,1.43117260932922,0.715399980545044,12.0,4.0,5.68897008895874,-208.556198120117,75.89,0.0,1.76343166828156,-21.2561054229736,1.83599996566772,0.0,0.0,0.0,0.0644989758729935,3.7987,16.84375,0.0763059481978416,-0.0209264773875475,48.0754814147949,0.0,2.98060655593872,0.840456485748291,7.71349859237671,-0.0105001097545028,6.25644588470459,270.22999382019,0.0,0.0,3.0,4.30839014053345,-0.000790099904406816,0.0,0.0833333358168602,4.43136072158813,6.42779696136131e-06,6.58400583267212,0.635407745838165,0.087630569934845,0.967141628265381,0.0,223.509750366211,0.0560946017503738,3.0,0.0,0.58828341960907,-340.199798583984,7.04145193099976,3.0,0.0,-34.6732559204102,0.198703557252884,5.19636726379395,7.05643320083618,0.0625,8.0,3.57229280471802,0.511797189712524,95.9854736328125,16.2142658233643,0.0,2.43646693229675,101.539497375488,1.0,2.0,75.8899993896484,0.0,0.122992366552353,1.76880323886871,360.0,0.116371244192123,238.798004150391,7.92058801651001,0.0,0.0,0.912832200527191,363.4697265625,0.364592224359512,0.0,0.575890302658081,21.0813884735107,0.25,0.0,-0.554938614368439,1.22373473644257,0.394337564706802,1219.03002929688,0.843427181243896,-0.0565594993531704,0.0,0.0,0.102252848446369,93.7375,0.468179106712341,0.0,23.079963684082,14.0051031112671,24.498556137085,0.0833333333333333,0.0,33.0,0.0,-0.303442746400833,33.9971122741699,4.30144262313843,39.0,1.23724496364594,3.22000002861023,33.9971122741699,16.84375,0.0,11.8500003814697,30.498556137085,7.71349862258953,15.0,1.47713649272919,0.400884121656418,0.0,4.30839002267574,4.93016767501831,0.0,9.63720607757568,2.0,17.5260677337646,0.0,7.81453371047974,27.5189113616943,0.16666667163372,0.435199052095413,0.0,6.16699028015137,22.0,3.0,159.786590576172,0.0,5.49236536026001,0.156572833657265,166.020874023438,2.0,3.44690561294556,933.0966796875,389.530609130859,0.0,0.0
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,135.937652587891,31.4289855957031,0.397158414125443,7.25375986099243,17.8175659179688,0.5,2.0,6.312584400177,0.0,9.83886337280273,0.208113878965378,0.0,31.8046779632568,269.430938720703,0.0,0.238415777683258,-0.728299975395203,0.0,0.0,3.92024755477905,-16.9147758483887,32.59,0.0,0.0500000007450581,-4.72594404220581,0.593999981880188,1.0,0.0,0.0,0.0232773516327143,1.3906,5.14285707473755,0.0817631185054779,0.00596684031188488,16.7031364440918,0.0,0.492799282073975,0.90359079837799,2.34375,-0.00998873449862003,0.0,90.0609979629517,0.0,0.125,1.0,1.1851851940155,-0.00680893799290061,0.0,0.0559016987681389,0.594861328601837,-0.000807843811344355,0.20412415266037,0.736172080039978,0.025000000372529,0.391520619392395,0.0,91.6021881103516,0.0513172373175621,2.0,0.0,0.111803397536278,-48.7170677185059,2.63071346282959,2.0,0.0,-13.6114196777344,0.501497268676758,1.87333452701569,1.46169865131378,0.0,0.0,1.32213497161865,0.530420899391174,77.7733917236328,4.93355846405029,0.0,0.883113861083984,23.8024997711182,1.0,0.0,32.5900001525879,0.0,0.46529084444046,0.182514071464539,44.0,0.216470077633858,88.7461700439453,3.06847643852234,0.0,0.0,0.0500000007450581,47.1981391906738,0.2638278901577,0.144337564706802,0.0,6.18633604049683,0.102062076330185,0.0,-0.140312388539314,1.33753287792206,0.102062076330185,214.020004272461,0.77600109577179,-0.0392029099166393,0.0,0.0,0.0718577355146408,27.6895,0.385062992572784,4.0,8.13445663452148,15.9949159622192,7.719651222229,0.0,0.0,4.0,0.0,-0.26673823595047,8.66446208953857,15.6388702392578,16.0,0.403383105993271,1.78999996185303,4.99655437469482,5.14285714285714,0.0,11.8999996185303,2.66418385505676,2.34375,1.0,0.20412415266037,0.555311441421509,1.0,1.18518518518519,21.6774501800537,4.0,2.55873084068298,0.0,4.24264049530029,0.0,2.05209517478943,2.82842707633972,0.0,0.296276777982712,0.0,1.41861128807068,3.0,0.0,13.0553913116455,0.0,0.492799282073975,0.22399890422821,163.999954223633,0.0,0.20412415266037,184.654724121094,255.602142333984,0.0,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.06531405448914,361.329528808594,45.9226875305176,0.506589293479919,8.46330738067627,24.8686466217041,0.5,0.0,27.0367107391357,0.0,13.7144842147827,0.447398453950882,0.0,67.0634536743164,391.803100585938,0.0,0.456324309110641,-0.634299993515015,12.0,4.0,5.53635358810425,-80.5105133056641,61.27,0.0,0.496450453996658,-9.47446537017822,0.757000029087067,0.0,0.0,0.0,0.147786676883698,2.6433,11.484375,0.0591076985001564,-0.058946006000042,32.1235160827637,0.0,1.62954914569855,0.856149554252625,5.36507940292358,-0.0125560788437724,1.53261888027191,188.144995689392,0.0,0.0,0.0,3.5,-0.00412372127175331,0.0,0.0555555559694767,1.96420383453369,-0.0540310516953468,2.76322031021118,0.668832719326019,0.054755475372076,0.802942037582397,0.0,149.027587890625,0.0552628003060818,3.0,0.0,0.328532844781876,-178.909469604492,4.62833309173584,3.0,0.0,-21.0540409088135,0.258128225803375,3.24013328552246,1.4764096736908,0.0,8.0,1.99590170383453,0.402336478233337,58.2038764953613,13.6130218505859,0.0,1.20782077312469,69.2856979370117,1.0,2.0,61.2700004577637,0.0,0.103372484445572,0.82675552368164,240.0,0.374327450990677,135.442825317383,11.3319778442383,0.0,0.0,0.312006711959839,162.600814819336,0.331167280673981,0.0,0.158763229846954,11.1910648345947,0.16666667163372,0.0,-0.397570431232452,1.58615863323212,0.284517794847488,574.030029296875,0.870660066604614,-0.0467860288918018,0.0,0.0,0.114693038165569,61.7828,0.564044415950775,0.0,16.4944458007812,15.9949188232422,16.9965553283691,0.125,0.0,18.0,0.0,-0.310138016939163,22.9931087493896,3.51387310028076,27.0,0.804634392261505,2.45000004768372,19.9931087493896,11.484375,0.0,11.8500003814697,12.9965543746948,5.36507936507936,12.0,0.98559856414795,0.515524923801422,0.0,3.5,3.06204009056091,0.0,6.48749780654907,2.0,8.69190216064453,0.0,4.93752384185791,12.3619976043701,0.0,0.108455687761307,0.0,3.60103964805603,15.0,2.0,54.1117820739746,0.0,3.21497464179993,0.129339948296547,151.951812744141,2.0,1.65425360202789,540.239013671875,300.979400634766,0.0,1.0
+InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,2.38261365890503,354.797119140625,41.4878273010254,0.0846427902579308,9.85238933563232,20.3973197937012,0.5,2.0,30.420467376709,0.0,15.1972770690918,0.905117690563202,0.0,67.0541076660156,392.428039550781,0.0,1.25446748733521,-0.327399998903275,15.0,2.0,4.99670886993408,-79.7029342651367,48.39,0.0,1.41781961917877,-9.45116138458252,1.4539999961853,0.0,0.0,0.0,0.288147062063217,3.1768,11.1111106872559,0.00528029957786202,-0.134993702173233,32.9187240600586,0.0,2.76078176498413,0.934919834136963,4.34911251068115,-0.0304486118257046,7.24288654327393,202.147994995117,0.0,0.0255155190825462,0.0,1.86121261119843,0.0094079002737999,0.0,0.107536673545837,4.59651517868042,-0.0273710153996944,6.3794322013855,0.666090190410614,0.147457033395767,0.791738867759705,0.0,149.632965087891,0.0455171428620815,2.0,0.0,0.404447585344315,-177.859146118164,5.04134654998779,3.0,0.0,-21.0905075073242,0.291956543922424,3.6885392665863,3.20756363868713,0.0744958817958832,6.0,2.72906351089478,0.107190757989883,55.6958465576172,12.5016279220581,0.0,1.9439845085144,69.9392013549805,1.0,1.0,48.3899993896484,1.08738040924072,0.104474797844887,1.31831133365631,213.0,0.303611010313034,133.760925292969,9.22805118560791,0.0,1.53261888027191,0.753535509109497,158.993057250977,0.333909809589386,0.078567422926426,0.449220389127731,9.1405258178711,0.361111104488373,0.0,-0.396897256374359,1.24536156654358,0.651655793190002,601.030029296875,0.875713288784027,-0.0470640100538731,0.200000002980232,0.0,0.135807350277901,64.6844,0.585200548171997,0.0,17.9089260101318,15.995922088623,19.4945526123047,0.0555555555555556,0.0,26.0,0.0,-0.347107261419296,28.3249225616455,3.44224071502686,27.0,0.0660123378038406,2.55999994277954,28.8783874511719,11.1111111111111,0.0,11.8500003814697,22.214204788208,4.3491124260355,10.0,1.00786781311035,0.575518250465393,0.0,1.86121256391527,2.04772019386292,0.0,6.98504400253296,1.0,5.49776697158813,0.0,6.30737686157227,13.9315013885498,0.309489458799362,0.256571680307388,1.0,5.46507549285889,15.0,1.0,44.8760299682617,0.0,4.4603009223938,0.124286718666553,148.857955932617,1.0,3.25279593467712,532.65625,298.490936279297,1.0,1.0
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.08278274536133,223.505325317383,30.060510635376,0.327751100063324,9.43640327453613,17.1863231658936,0.5,3.0,23.9865207672119,0.0,12.55006980896,0.449217319488525,0.0,81.2417221069336,467.275665283203,0.0,0.605874180793762,1.79939997196198,12.0,2.0,3.80658984184265,-61.8852958679199,32.67,0.0,0.635085582733154,-6.015793800354,1.51699995994568,0.0,0.0,0.0,0.0370816253125668,3.5061,11.484375,0.107873678207397,-0.0179251134395599,30.7899303436279,0.0,1.42053985595703,0.843312919139862,5.91499996185303,0.0172471832484007,0.5,188.144995689392,0.0,0.0,0.0,2.98224854469299,-0.0115553196519613,0.0,0.0641500279307365,2.54259777069092,-0.00586541788652539,3.22885179519653,0.627923011779785,0.0286887660622597,0.478315800428391,0.0,173.862518310547,0.0367798395454884,3.0,1.0,0.199071198701859,-132.438522338867,4.6511549949646,2.0,0.0,-12.8741865158081,0.169691041111946,3.06455135345459,1.84505558013916,0.0333333350718021,10.0,2.08317589759827,3.23784041404724,0.0,10.3624401092529,0.0,1.38174486160278,69.2240982055664,1.0,3.0,32.6699981689453,0.0,0.0836502313613892,0.873893022537231,194.0,0.285555571317673,137.10481262207,7.39955043792725,0.0,0.0,0.332010537385941,104.438598632812,0.372076988220215,0.0,0.187248215079308,8.0307502746582,0.20412415266037,0.0,-0.283426940441132,1.25398218631744,0.117851130664349,466.029998779297,1.0,-0.0275515876710415,0.0,0.0,0.0995872169733047,60.818,0.55111837387085,0.0,16.4944458007812,15.9949188232422,17.2458248138428,0.1875,1.0,20.0,0.0,-0.201267302036285,21.5505771636963,7.60169219970703,25.0,1.11783456802368,2.45000004768372,21.9936656951904,11.484375,1.0,11.8500003814697,20.3254795074463,5.915,12.0,0.469416111707687,0.375112742185593,1.0,2.98224852071006,0.895648956298828,0.0,5.86828327178955,0.0,13.9952611923218,0.0,4.98206186294556,8.07939052581787,0.136082768440247,0.178052231669426,0.0,4.17620515823364,15.0,1.0,49.6102905273438,0.0,3.17931270599365,0.0,119.55061340332,3.0,1.574538230896,355.94384765625,293.413146972656,0.0,0.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.00923633575439,221.834732055664,35.8461608886719,0.191642731428146,9.69633007049561,19.2727336883545,0.400000005960464,0.0,15.9189805984497,0.0,9.61207008361816,0.681285560131073,0.0,42.2734489440918,317.915649414062,0.0,0.897791862487793,-0.445600003004074,11.0,2.0,6.12990617752075,-38.7209358215332,52.04,0.0,1.00145995616913,-5.96160554885864,0.129999995231628,0.0,0.0,0.0,0.030766174197197,2.0042,8.59171581268311,0.00158653117250651,-0.00985705945640802,26.4679298400879,0.0,1.94548285007477,0.71962559223175,3.3950617313385,-0.00288031622767448,3.96540641784668,148.123996734619,0.0,0.0,0.0,1.5625,0.00240391958504915,0.0,0.0481125228106976,3.09814167022705,-0.012502770870924,4.32624292373657,0.673287391662598,0.0796118155121803,0.616706669330597,0.0,117.521354675293,0.0535787306725979,2.0,0.0,0.311004221439362,-107.645263671875,3.81538414955139,2.0,0.0,-16.5734272003174,0.329637408256531,2.78960061073303,3.27963590621948,0.0689458549022675,6.0,1.98952960968018,0.198559358716011,41.7929992675781,8.11459350585938,0.0,1.35858237743378,56.2523994445801,0.666666686534882,0.0,52.0400009155273,0.0,0.135505944490433,0.871011316776276,108.0,0.195686236023903,87.1168746948242,4.82208347320557,0.0,0.0,0.386894524097443,79.7958755493164,0.326712608337402,0.0,0.200391709804535,6.93256902694702,0.136082768440247,0.0,-0.299256801605225,1.28850972652435,0.310875236988068,397.019989013672,0.883814334869385,-0.0460745841264725,0.0,0.0,0.126750335097313,52.7728,0.553089141845703,0.0,12.7199764251709,14.0040845870972,13.3323707580566,0.0,0.0,18.0,0.0,-0.302935808897018,18.6647415161133,6.80574464797974,22.0,0.0128740556538105,2.33999991416931,18.9971122741699,8.59171597633136,0.0,11.8500003814697,12.9971113204956,3.39506172839506,8.0,0.743570029735565,0.543777883052826,0.0,1.5625,4.05284881591797,0.0,5.14408445358276,2.0,6.12046384811401,0.0,4.40559387207031,11.106315612793,0.248005643486977,0.404165148735046,0.0,3.62037038803101,12.0,2.0,24.2371730804443,0.0,2.80134654045105,0.116185694932938,124.665954589844,0.0,1.53337299823761,329.480010986328,242.187301635742,0.0,0.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,117.920791625977,25.5087947845459,0.430042058229446,6.81850528717041,12.5076036453247,0.5,6.0,6.28112411499023,0.0,9.83886337280273,0.228824555873871,0.0,29.4576206207275,263.304656982422,0.0,0.0707106813788414,-0.125900000333786,0.0,0.0,3.80328798294067,-15.0853729248047,32.59,0.0,0.0,-4.18385744094849,0.680999994277954,1.0,0.0,2.0,0.0238622296601534,1.2465,6.0,0.117811068892479,0.00603731954470277,14.9431371688843,0.0,0.577350258827209,0.743645429611206,3.20000004768372,-0.0113967172801495,0.0,78.0499982833862,0.0,0.0,1.0,3.0,-0.00616778479889035,0.0,0.0,0.288675129413605,-0.000403932470362633,0.0,0.715547204017639,0.0,0.366434782743454,0.0,91.5385360717773,0.0388669446110725,2.0,0.0,0.15811388194561,-46.8772735595703,1.98426699638367,2.0,0.0,-13.0011920928955,0.520833790302277,1.18882751464844,1.31818008422852,0.0,0.0,0.682377934455872,0.0158508103340864,58.5010185241699,4.81955718994141,0.333333343267441,0.0707106813788414,24.7532005310059,1.0,1.0,32.5900001525879,1.41421353816986,0.483215779066086,0.0,29.0,0.206511855125427,74.1012802124023,2.93358016014099,0.0,1.41421353816986,0.0,37.947582244873,0.284452795982361,0.0,0.0,4.02501821517944,0.0,0.0,-0.145669505000114,1.51107048988342,0.0,166.020004272461,0.818210124969482,-0.0404007509350777,0.0,4.0,0.0421749949455261,25.1865,0.534489631652832,1.0,7.13445711135864,16.0009727478027,5.719651222229,0.2,0.0,4.0,0.0,-0.331851780414581,5.66446256637573,15.8710479736328,15.0,0.567797183990479,1.67999994754791,4.8303689956665,6.0,0.0,11.9989995956421,1.33209192752838,3.2,1.0,0.288675129413605,0.546538829803467,1.0,3.0,13.5438785552979,1.0,1.92166829109192,0.0,0.0,0.0,1.39384686946869,1.0,0.0,0.273506462574005,2.0,0.288675129413605,3.0,0.0,13.2963457107544,0.0,0.0,0.181789889931679,138.728622436523,1.0,0.0,164.798065185547,230.267150878906,0.0,0.0
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,2.01539397239685,530.928161621094,40.1065711975098,0.543254375457764,9.6077947616577,20.1575126647949,0.5,3.0,62.2279510498047,0.0,26.7821407318115,1.44834876060486,0.0,119.295631408691,563.65869140625,0.100000001490116,1.33704519271851,1.69379997253418,12.0,4.0,5.53189325332642,-149.559844970703,23.55,0.0,1.24900186061859,-12.3061370849609,2.06800007820129,0.0,0.0,0.0,0.287030309438705,3.0496,16.3718814849854,0.0490253753960133,-0.150323867797852,46.2578582763672,0.0,3.62239933013916,0.84688013792038,7.31985712051392,0.00506332656368613,3.34162521362305,248.199994087219,0.0,0.0,1.0,4.25,0.0119398981332779,0.0,0.0555555559694767,4.27267599105835,-0.0134408306330442,4.8503532409668,0.686508476734161,0.0526229776442051,0.860669434070587,0.0,193.38606262207,0.0326766520738602,3.0,1.0,0.813982486724854,-242.446350097656,6.58292675018311,3.0,0.0,-19.9490566253662,0.229445099830627,5.21172666549683,2.16321969032288,0.183091893792152,8.0,3.29178237915039,2.86895847320557,53.2194213867188,21.7766780853271,0.908560276031494,1.98856115341187,92.0556030273438,1.0,4.0,23.5499992370605,5.90230369567871,0.153807818889618,1.23212742805481,377.0,0.388728559017181,261.242980957031,18.5458488464355,0.0,3.77033662796021,0.733323395252228,327.517974853516,0.313491523265839,0.0,0.439376950263977,12.4347286224365,0.16666667163372,0.0,-0.393021494150162,1.56860399246216,0.19245009124279,1301.03002929688,0.913727819919586,-0.032338734716177,0.0,0.0,0.192921474575996,84.9705,0.606724381446838,0.0,21.4944458007812,15.9949197769165,22.3292026519775,0.19047619047619,2.0,30.0,0.0,-0.319636195898056,30.3289241790771,9.29835987091064,40.0,1.0676097869873,3.0,31.9931087493896,16.3718820861678,0.0,11.9933195114136,25.660737991333,7.31985731272295,11.0,1.52578341960907,0.418625235557556,0.0,4.25,0.464356660842896,0.0,8.69686985015869,0.0,8.69190216064453,0.0,7.00575113296509,15.6241292953491,0.52578341960907,0.0993365347385406,4.0,5.05976009368896,16.0,3.0,126.835800170898,0.0,3.68780708312988,0.0862721800804138,230.105987548828,4.0,2.66021800041199,773.37451171875,423.492065429688,0.0,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,56.6835784912109,28.3291149139404,0.285714238882065,4.01851272583008,10.2734346389771,0.5,3.0,1.00664734840393,0.0,5.33082818984985,0.0,0.0,31.4138317108154,231.91162109375,0.0,0.0,-0.182500004768372,0.0,0.0,2.80404543876648,-9.80057621002197,17.07,1.0,0.0,-5.23630046844482,0.333999991416931,0.0,0.0,1.0,0.133489936590195,0.2052,3.0,0.11480862647295,-0.0432371459901333,6.98917198181152,0.0,0.0,0.439991652965546,2.0,-0.0235078223049641,0.0,40.0209989547729,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.626492381095886,0.0,0.195454880595207,0.0,108.320381164551,0.0354246012866497,1.0,1.0,0.0,-33.7941017150879,0.813052535057068,1.0,0.0,-18.0556793212891,0.971684873104095,0.235702261328697,0.507774353027344,0.0,0.0,0.0,0.033306248486042,58.0968856811523,1.95184636116028,0.0,0.0,11.7182998657227,1.0,0.0,17.0699996948242,1.0,0.373753756284714,0.0,6.0,0.218780443072319,52.6911010742188,1.2199832201004,0.0,0.0,0.0,16.4387187957764,0.373507589101791,0.0,0.0,2.97938346862793,0.0,0.0,-0.11652796715498,1.6243782043457,0.0,30.0100002288818,0.799671769142151,-0.0622591376304626,0.0,2.0,0.203633710741997,11.738,0.791992127895355,0.0,3.77446913719177,16.0059242248535,2.33209204673767,0.0,0.0,0.0,0.0,-0.390170723199844,1.33209192752838,56.4518661499023,7.0,0.224088802933693,1.57000005245209,0.0,3.0,0.0,11.9889106750488,0.0,2.0,0.0,0.0,0.546671807765961,0.0,0.0,11.0958242416382,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.260150790214539,1.0,0.0,1.0,1.0,3.09731125831604,0.0,0.0,0.200328215956688,73.3677368164062,0.0,0.0,90.4776763916016,181.688125610352,0.0,0.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,57.0795364379883,40.3149528503418,0.396730363368988,7.69613599777222,15.5150270462036,0.5,5.0,2.10419416427612,0.0,5.32262086868286,0.0,0.0,64.4304428100586,292.215362548828,0.0,0.0,1.83259999752045,0.0,0.0,4.52524709701538,-26.0712985992432,0.0,0.0,0.0,-8.28265857696533,2.33200001716614,0.0,0.0,2.0,0.165931820869446,2.1072,5.0,0.22161203622818,-0.0996491611003876,10.4373788833618,0.0,0.0,0.706081092357635,1.0,0.0166832506656647,0.0,113.925996780396,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.422366559505463,0.0,0.170907467603683,1.0,192.917541503906,0.0464550741016865,0.0,0.0,1.31440567970276,-78.0626449584961,1.82287561893463,0.0,0.242977157235146,-24.7999248504639,0.477623552083969,2.3943042755127,0.710480451583862,0.0,0.0,0.0,3.35842275619507,41.7638092041016,2.60344624519348,0.0,0.0,21.3824996948242,1.0,0.0,0.0,0.0,0.753620386123657,0.0,12.0,0.129115968942642,47.1116485595703,1.31601071357727,0.0,0.0,0.0,19.0633773803711,0.577633440494537,0.0,0.0,5.18169593811035,0.0,0.0,-0.23373506963253,1.67167222499847,0.0,29.0300006866455,0.874950885772705,-0.0742559060454369,0.0,2.0,0.332567781209946,21.219,0.858069598674774,0.0,21.9275512695312,34.9701538085938,8.48526000976562,0.0,0.0,0.0,0.0,-0.193294256925583,25.5360412597656,24.0553379058838,8.0,0.576955020427704,1.35000002384186,0.0,5.0,0.0,11.998706817627,0.0,1.0,0.0,2.0,0.41687223315239,0.0,0.0,31.4740562438965,0.0,3.0,0.0,0.0,0.5,0.0,0.0,0.0,0.272899985313416,1.0,0.0,0.0,0.0,5.24709320068359,2.0,0.0,0.125049144029617,-51.8559150695801,0.0,0.0,135.142181396484,141.061630249023,0.0,0.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.297430664300919,316.601226806641,34.7846145629883,0.42313089966774,7.86904382705688,16.1675281524658,0.444444447755814,12.0,21.3847141265869,0.0,21.295726776123,0.182246178388596,0.0,45.8949012756348,394.648254394531,0.0,0.207735031843185,-1.63999998569489,0.0,0.0,3.39210867881775,-41.8560180664062,52.9,0.0,0.196890845894814,-8.36464405059814,1.08200001716614,1.0,0.0,4.0,0.142045959830284,1.5424,12.0,0.118763282895088,-0.0646494701504707,29.8862743377686,0.0,0.492799282073975,0.718582808971405,9.09090900421143,0.0279550813138485,0.0,156.099996566772,0.142857149243355,0.0,0.0,7.43801641464233,-0.0127619644626975,0.0,0.0,0.594861328601837,-0.047811146825552,0.522692561149597,0.772651016712189,0.0,0.704655528068542,0.0,102.147727966309,0.0359838716685772,4.0,1.0,0.100000001490116,-93.1584396362305,4.53836441040039,4.0,0.0,-18.6170864105225,0.43388843536377,2.81957983970642,2.04816937446594,0.0,0.0,1.70959281921387,2.68959999084473,54.6510314941406,9.23110103607178,0.0,0.940201878547668,42.9034004211426,0.800000011920929,8.0,52.9000015258789,1.8757506608963,0.229960754513741,0.577419936656952,146.0,0.244519755244255,155.974945068359,6.08661556243896,0.0,0.0,0.29785630106926,142.24870300293,0.22734896838665,0.0,0.129558876156807,7.26405906677246,0.0,0.0,-0.207341611385345,1.512127161026,0.0,709.039978027344,0.878363847732544,-0.0414358265697956,0.0,4.0,0.173760071396828,48.5958,0.522026300430298,7.0,14.2689142227173,16.0168724060059,12.5779161453247,0.727272727272727,1.0,11.0,0.0,-0.395733773708344,12.5502986907959,11.8870973587036,30.0,1.09631586074829,1.89999997615814,12.6610174179077,12.0,1.0,11.9989995956421,11.6610174179077,9.09090909090909,0.0,0.20412415266037,0.566969990730286,1.0,7.43801652892562,6.26743412017822,4.0,3.91228413581848,0.0,7.87963724136353,0.0,2.759202003479,0.0,0.0,0.221877053380013,1.0,1.72839784622192,3.0,2.0,44.2829475402832,0.0,1.12993609905243,0.121636144816875,245.003814697266,8.0,0.696923434734344,409.759674072266,347.151550292969,0.0,0.0
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.94933795928955,533.862548828125,42.5586929321289,0.346943765878677,9.11466121673584,21.5978851318359,0.454545468091965,6.0,34.8218803405762,0.0,22.3889331817627,0.599646627902985,1.0,61.2220726013184,435.485992431641,0.0,0.650233328342438,-0.297300010919571,6.0,2.0,4.97613048553467,-84.8084106445312,53.16,1.0,0.666209399700165,-10.612606048584,1.24899995326996,0.0,0.0,3.0,0.240192621946335,1.0488,14.0625,0.0878630131483078,-0.121795050799847,37.8910675048828,0.0,1.65835106372833,0.871346116065979,7.34999990463257,0.00243305042386055,2.18224716186523,202.151995658875,0.0,0.0,1.0,5.26446294784546,0.006625821813941,0.0,0.0277777779847383,2.33684420585632,-0.000146942562423646,2.66977548599243,0.761174917221069,0.0335307456552982,1.05442428588867,0.0,120.918838500977,0.0426576733589172,4.0,1.0,0.540890634059906,-167.503890991211,5.42597389221191,4.0,0.0,-20.9608058929443,0.198432177305222,3.92863917350769,1.62033987045288,0.0170103460550308,4.0,2.10518312454224,0.0883872881531715,70.8211364746094,14.2798109054565,0.481411129236221,1.30994391441345,68.1613006591797,0.833333313465118,6.0,53.1599998474121,2.71033310890198,0.16689071059227,0.852125883102417,258.0,0.348999738693237,195.124847412109,11.4048042297363,0.0,3.01495409011841,0.436431765556335,270.298400878906,0.238825067877769,0.0,0.211846768856049,10.9351634979248,0.0833333358168602,3.0,-0.330834537744522,1.39373087882996,0.107038088142872,985.039978027344,0.860122203826904,-0.0413993895053864,0.0,0.0,0.231248423457146,64.9436,0.573435842990875,1.0,17.8544330596924,15.9949188232422,17.3568210601807,0.375,0.0,19.0,0.784136950969696,-0.275052219629288,21.8826694488525,8.98528575897217,35.0,1.25466728210449,2.33999991416931,20.8272018432617,14.0625,0.0,11.8900003433228,19.3254795074463,7.35,4.0,1.01474142074585,0.473351210355759,0.0,5.26446280991736,0.0892242938280106,1.0,6.52986717224121,0.0,4.88359355926514,0.0,4.50526475906372,8.42557334899902,0.117851130664349,0.113470673561096,3.0,3.4747622013092,9.0,4.0,72.2875137329102,0.0,2.44781398773193,0.139877811074257,264.469451904297,6.0,1.56547617912292,701.366455078125,385.388305664062,0.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.235702261328697,136.760772705078,17.579195022583,0.177477791905403,8.59088039398193,11.9526319503784,0.400000005960464,3.0,11.1473169326782,,14.0052766799927,0.493336379528046,0.0,28.9088459014893,321.896850585938,0.0,0.395739376544952,1.17439997196198,6.0,1.0,5.90784358978271,-16.4320945739746,3.24,0.0,0.328890919685364,-1.84879016876221,1.56099998950958,,0.0,0.0,0.0815154314041138,1.7526,7.11111116409302,0.024097790941596,-0.055240448564291,22.5147228240967,0.0,1.04044008255005,0.835449159145355,3.23966932296753,0.010354689322412,0.0,110.094997406006,0.0,0.0,0.0,2.0,0.00376169686205685,0.0,0.0320750139653683,1.05473780632019,0.000354172429069877,1.04044008255005,0.732242405414581,0.0143443830311298,0.416214346885681,,87.98046875,0.0363763459026814,1.0,,0.298142403364182,-50.0090293884277,3.02871751785278,1.0,0.0,-5.62656211853027,0.493833303451538,2.22997641563416,2.14112162590027,0.0745356008410454,5.0,1.27259135246277,1.37921535968781,6.68570184707642,6.98044300079346,0.5,0.72613650560379,44.5749015808105,0.666666686534882,1.0,3.24000000953674,2.68246150016785,0.11196544021368,0.414273083209991,69.0,0.251878052949905,79.0576477050781,4.67110824584961,0.0,1.0,0.128069564700127,44.9372024536133,0.267757564783096,0.0,0.0573775321245193,3.92742609977722,0.102062076330185,,-0.152196243405342,1.36928570270538,0.0589255653321743,328.010009765625,0.979652881622314,-0.0171237401664257,0.0,0.0,0.098161906003952,40.769,0.582740604877472,0.0,9.35998821258545,14.0030784606934,9.49855613708496,0.111111111111111,,9.0,0.0,-0.280728697776794,11.3323707580566,3.30162215232849,20.0,0.16821326315403,2.23000001907349,9.33237075805664,7.11111111111111,0.0,11.8500003814697,5.16618537902832,3.2396694214876,6.0,0.5,0.609067320823669,,2.0,1.45146632194519,0.0,3.6421070098877,0.0,6.08364343643188,0.0,2.59263896942139,3.04182171821594,0.16666667163372,0.30673149228096,2.0,1.80083346366882,7.0,1.0,19.8101291656494,,1.25044357776642,0.0203470997512341,152.621612548828,1.0,0.451184451580048,186.769805908203,240.602081298828,0.0,
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,2.23402881622314,441.897186279297,45.2249069213867,0.361199080944061,9.33120918273926,17.266918182373,0.428571432828903,2.0,27.8699340820312,0.0,19.82448387146,0.932045221328735,0.0,51.4890022277832,351.761901855469,0.0,1.40094065666199,-0.260800004005432,15.0,5.0,4.2405104637146,-67.8934936523438,52.58,1.0,1.71089196205139,-12.5709686279297,0.837999999523163,0.0,0.0,1.0,0.55374538898468,2.5478,11.1111106872559,0.0365425199270248,-0.298381477594376,32.329517364502,0.0,2.62204074859619,0.677079498767853,4.34911251068115,-0.050967238843441,7.27411651611328,208.127994537354,0.0,0.0510310381650925,1.0,1.86121261119843,0.19925431907177,0.766309440135956,0.0985360145568848,4.64096927642822,-0.149390771985054,6.89129686355591,0.745323479175568,0.138155624270439,0.982784867286682,0.0,114.512191772461,0.0384018421173096,2.0,1.0,0.416142821311951,-150.995986938477,5.35555458068848,4.0,0.0,-27.9579906463623,0.260506629943848,3.95884323120117,3.67404389381409,0.0625,1.0,2.98050475120544,0.0680166408419609,97.8758544921875,10.5745487213135,0.0,2.22775840759277,60.3039016723633,0.75,1.0,48.6699981689453,0.964192509651184,0.202409699559212,1.54572355747223,192.0,0.212011486291885,150.685104370117,6.51408386230469,0.0,1.78549027442932,0.91522341966629,198.693664550781,0.254676550626755,0.117851130664349,0.555288434028625,7.76385831832886,0.264777004718781,0.0,-0.335816949605942,1.29739737510681,0.499433964490891,660.039978027344,0.782322883605957,-0.0621789209544659,0.908560276031494,0.0,0.266964972019196,58.808,0.519069492816925,4.0,19.0978755950928,15.9989681243896,20.3246440887451,0.0555555555555556,0.0,26.0,0.0,-0.344024062156677,29.7632961273193,4.77779293060303,28.0,0.386420637369156,2.33999991416931,30.5377655029297,11.1111111111111,0.0,11.996711730957,27.4274806976318,4.3491124260355,4.0,1.03025674819946,0.417128831148148,0.0,1.86121256391527,1.02484738826752,3.0,7.00480175018311,0.0,3.68599390983582,0.0,6.20495128631592,11.7452392578125,0.247193872928619,0.347442150115967,1.0,5.53831052780151,11.0,1.0,47.692699432373,0.0,4.54519033432007,0.217677116394043,220.613372802734,1.0,3.19207620620728,592.893188476562,335.125579833984,2.0,3.0
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,220.216339111328,49.1637649536133,0.52701461315155,7.47450828552246,22.9290103912354,0.400000005960464,9.0,9.82156944274902,0.0,9.27044868469238,0.19438648223877,0.0,49.9449310302734,254.761581420898,0.0,0.141088843345642,1.04209995269775,0.0,0.0,3.31612133979797,-49.7562866210938,76.75,1.0,0.0691462531685829,-9.44048309326172,0.465999990701675,1.0,0.0,1.0,0.163310885429382,0.6486,9.0,0.13054084777832,-0.115903973579407,16.61155128479,0.0,1.08925569057465,0.36834591627121,4.83950614929199,0.100237868726254,0.0,122.062997817993,0.25,0.0,1.0,3.55555558204651,-0.10156112164259,0.0,0.0,1.20710682868958,0.0342602729797363,0.804737865924835,0.614293396472931,0.0,0.611973166465759,0.0,138.795135498047,0.0637188777327538,5.0,1.0,0.120710678398609,-138.270904541016,2.21251201629639,5.0,0.0,-26.2347564697266,0.335732817649841,1.27604103088379,1.76167345046997,0.0158113874495029,0.0,0.645085036754608,1.08597242832184,105.084823608398,5.87806606292725,0.0,0.280756294727325,31.9939994812012,0.666666686534882,4.0,76.75,1.41421353816986,0.23456983268261,0.084712602198124,63.0,0.177317172288895,79.5445022583008,3.34906458854675,0.0,0.25,0.0,79.2440567016602,0.385706603527069,0.0,0.0,8.25092124938965,0.0,0.0,-0.384249776601791,1.52117896080017,0.0,153.050003051758,0.707973122596741,-0.0729054287075996,0.0,3.0,0.254269123077393,33.0535,0.602548837661743,1.0,11.6289024353027,15.9982604980469,9.74410152435303,0.5,1.0,9.0,0.0,-0.355038344860077,11.5189418792725,9.436993598938,16.0,0.767327725887299,1.35000002384186,11.4082860946655,9.0,1.0,11.9964609146118,9.32448959350586,4.83950617283951,1.0,0.5,0.391615480184555,1.0,3.55555555555556,1.94012594223022,0.0,3.20102000236511,0.0,1.0,0.0,2.12665247917175,0.81649661064148,0.16666667163372,0.299702912569046,0.0,1.37965285778046,6.0,3.0,20.2268371582031,0.0,0.537457466125488,0.292026907205582,82.2561264038086,4.0,0.0,358.487243652344,221.05126953125,0.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,221.77668762207,26.2939891815186,0.449353188276291,7.13556909561157,11.2627773284912,0.5,10.0,13.1596364974976,0.0,15.4240703582764,0.226684510707855,0.0,33.6508865356445,317.211822509766,0.0,0.220512956380844,1.01890003681183,0.0,0.0,3.20642113685608,-28.259693145752,58.97,0.0,0.12795202434063,-5.38215780258179,0.732999980449677,0.0,0.0,4.0,0.334340661764145,1.1462,10.0,0.0629566982388496,-0.266960173845291,20.0739307403564,0.0,1.11785113811493,0.917276680469513,5.76000022888184,0.214348167181015,0.0,136.065997123718,0.25,0.0,1.0,3.70247936248779,-0.165701419115067,0.70710676908493,0.0,1.55473780632019,0.0661273673176765,1.04044008255005,0.737534821033478,0.0,0.619374752044678,0.0,93.9797058105469,0.0314545221626759,5.0,2.0,0.107978478074074,-78.9232635498047,3.03354573249817,5.0,0.0,-15.0312118530273,0.359111726284027,1.49633288383484,1.13774597644806,0.0117851132526994,0.0,0.8766570687294,1.03815722465515,40.853630065918,9.03783702850342,0.16666667163372,0.418154150247574,34.9309005737305,1.0,5.0,58.9700012207031,1.78885436058044,0.431778222322464,0.131939724087715,81.0,0.358367264270782,94.5599822998047,7.33109903335571,0.0,0.666666686534882,0.0574286580085754,79.4105758666992,0.2624651491642,0.0,0.0,4.03281164169312,0.0,0.0,-0.220415741205215,1.42114341259003,0.0,271.049987792969,0.885904550552368,-0.0419789515435696,0.0,2.0,0.362631142139435,35.197,0.628787338733673,2.0,13.0433835983276,16.0169315338135,11.2421007156372,0.555555555555556,1.0,11.0,0.0,-0.30162039399147,13.2655143737793,2.26018786430359,20.0,0.568992376327515,1.46000003814697,14.0997619628906,10.0,1.0,11.9989995956421,12.2096767425537,5.76,0.0,0.402368932962418,0.343002915382385,1.0,3.70247933884298,2.93302989006042,0.0,3.34253525733948,0.0,0.25,0.0,2.59750962257385,1.0,0.117851130664349,0.125886961817741,2.0,1.78445708751678,6.0,3.0,26.9433975219727,0.0,0.471404522657394,0.11409542709589,170.106048583984,5.0,0.235702261328697,300.699951171875,264.085754394531,0.0,1.0
+InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,1.44624304771423,,,,10.3927278518677,,0.454545468091965,5.0,,0.0,18.364070892334,0.755916893482208,0.0,,,0.0,0.893760621547699,-0.116300001740456,10.0,4.0,3.43521189689636,,124.48,0.0,0.871450424194336,,3.02099990844727,0.0,0.0,4.0,0.411807656288147,3.6422,14.4099721908569,,-0.187900200486183,33.9739303588867,0.0,2.61357235908508,,6.43787002563477,-0.101531505584717,3.08133912086487,256.201996803284,0.5,0.113077633082867,1.0,3.99583768844604,0.211335301399231,0.666666686534882,0.111281804740429,3.18411183357239,-0.14911450445652,3.75722193717957,,0.113859154284,,0.0,,,5.0,2.0,0.573985159397125,,5.91026878356934,5.0,0.0,,,4.46181535720825,,0.0239986199885607,3.0,2.65048861503601,0.0135256899520755,,,0.5,1.80287110805511,33.0503005981445,0.833333313465118,4.0,,0.793700516223907,,1.06484937667847,313.0,,,,0.0,2.31254196166992,0.626069307327271,,,0.235702261328697,0.344009906053543,,0.287457466125488,1.0,,,0.474854648113251,535.080017089844,,,0.0,3.0,0.277918189764023,71.0437,,0.0,27.89111328125,31.9720726013184,25.3016014099121,0.210526315789474,0.0,21.0,1.65096366405487,-0.332738220691681,36.4083938598633,,28.0,,1.67999994754791,29.4052143096924,14.409972299169,0.458566069602966,11.8900003433228,28.7197265625,6.43786982248521,1.0,1.44570577144623,,1.0,3.99583766909469,,4.0,7.98758363723755,0.0,1.31037068367004,0.0,5.85727643966675,5.67444372177124,0.25,,2.0,4.45938396453857,16.0,3.0,,0.0,3.16453075408936,,,4.0,2.37397837638855,,,2.0,0.0
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,2.85468578338623,890.578125,94.0647811889648,0.445442676544189,10.5890645980835,26.1593399047852,0.5,8.0,74.4492492675781,0.0,25.2497253417969,1.79032766819,2.0,204.461212158203,404.778717041016,0.0,2.40507578849792,1.38610005378723,12.0,6.0,4.46844434738159,-542.966491699219,119.25,3.0,3.11953163146973,-44.1346321105957,2.51600003242493,3.0,1.0,1.0,0.726965606212616,1.8128,22.6800003051758,0.113414518535137,-0.352679580450058,55.2942733764648,0.0,4.99356889724731,0.853264927864075,9.87128162384033,0.0549180395901203,16.7636432647705,385.673990249634,1.87071561813354,0.0,3.0,5.38903045654297,-0.0242920722812414,0.957248628139496,0.0709505453705788,7.97306680679321,-0.11285687237978,12.3901224136353,0.515982508659363,0.132178902626038,1.37024140357971,0.0,314.583526611328,0.0402486957609653,6.0,2.0,0.962798416614532,-835.406921386719,8.94531059265137,7.0,0.0,-67.9054412841797,0.135113060474396,6.93182516098022,3.99421238899231,0.151590794324875,6.0,4.77017259597778,1.92127323150635,245.163833618164,17.1638317108154,0.0,3.36330151557922,107.690498352051,1.0,5.0,116.419998168945,0.91525650024414,0.11162219196558,2.37065768241882,634.0,0.24040587246418,217.964080810547,11.2229919433594,0.0,2.30004644393921,1.20155489444733,578.824584960938,0.484017461538315,0.0,0.686477243900299,17.002067565918,0.202978551387787,0.0,-1.28535509109497,1.46143531799316,0.422605067491531,1548.07995605469,0.622791528701782,-0.104479141533375,0.0,3.0,0.312695205211639,100.4916,0.594111561775208,2.0,40.719554901123,34.9688529968262,34.6087532043457,0.166666666666667,0.0,47.0,0.0,-0.35898420214653,52.4932632446289,2.96670508384705,46.0,1.94662773609161,2.77999997138977,59.1099891662598,22.68,0.0,11.9966526031494,62.662036895752,9.87128177393186,8.0,2.27563285827637,0.421881139278412,1.0,5.3890306122449,0.547617316246033,4.0,12.4878435134888,0.0,7.50630474090576,0.0,9.9665355682373,17.8811626434326,0.625762522220612,0.232710987329483,1.0,8.4501428604126,13.0,6.0,178.874588012695,1.0,6.88363075256348,0.377208471298218,20.7754592895508,5.0,4.27321147918701,1725.98498535156,335.359008789062,1.0,1.0
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,249.91633605957,48.1106796264648,0.501562595367432,7.00639247894287,17.8673248291016,0.5,9.0,9.11017990112305,0.0,12.55006980896,0.254854738712311,1.0,42.0984230041504,249.785995483398,0.0,0.236957997083664,-0.959299981594086,0.0,0.0,3.11078596115112,-45.2616996765137,73.13,0.0,0.138024941086769,-10.6467418670654,-1.65600001811981,2.0,0.0,2.0,0.253093600273132,-1.0472,9.0,0.160061806440353,-0.0632299184799194,18.3139305114746,0.0,0.910683631896973,0.597753524780273,4.83950614929199,-0.078432209789753,0.0,124.054997444153,0.669432938098907,0.0,0.0,4.5,0.0158358979970217,0.0,0.0,0.902368903160095,0.00314717483706772,0.922589004039764,0.660302460193634,0.0,0.709917604923248,0.0,119.585662841797,0.0507542937994003,5.0,1.0,0.270520806312561,-128.571334838867,2.53693866729736,5.0,0.0,-30.2433567047119,0.365571349859238,1.75827062129974,1.28899610042572,0.0,0.0,0.825106739997864,0.920256495475769,102.249702453613,5.78846263885498,0.0,0.396067321300507,32.3053016662598,1.0,4.0,73.129997253418,0.70710676908493,0.195593938231468,0.122032262384892,72.0,0.212940886616707,81.8307113647461,3.5729546546936,0.0,0.333333343267441,0.0105409258976579,87.979476928711,0.339697539806366,0.0,0.0,6.28993606567383,0.0,0.0,-0.365222424268723,1.53649663925171,0.0,252.050003051758,0.709547340869904,-0.0859099105000496,0.0,3.0,0.173623979091644,31.5176,0.59192943572998,2.0,12.0433835983276,16.0169315338135,9.91000843048096,0.5,1.0,8.0,0.0,-0.393272459506989,11.0482978820801,9.8384485244751,19.0,0.926511824131012,1.35000002384186,10.6565818786621,9.0,1.0,11.9989995956421,7.93730115890503,4.83950617283951,0.0,0.577350258827209,0.443004578351974,1.0,4.5,3.80770587921143,1.0,3.26254224777222,0.0,0.5,0.0,2.19858479499817,2.0,0.0,0.222683668136597,1.0,1.02022004127502,3.0,3.0,19.1657161712646,,0.569035589694977,0.290452659130096,112.864372253418,4.0,0.117851130664349,378.487670898438,232.450042724609,0.0,0.0
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,2.27184391021729,441.482574462891,47.2726631164551,0.127458423376083,10.1326465606689,25.3062934875488,0.428571432828903,0.0,29.695987701416,0.0,17.3052768707275,1.09627652168274,0.0,63.2444801330566,386.837219238281,0.0,1.42181015014648,-0.32039999961853,15.0,3.0,5.75795888900757,-83.6510696411133,70.35,1.0,1.67777323722839,-10.2959661483765,1.47300004959106,0.0,0.0,1.0,0.300049245357513,1.2375,11.1111106872559,0.0121206091716886,-0.193178653717041,32.1947212219238,0.0,3.26379370689392,0.771183669567108,4.03292179107666,-0.0100867655128241,6.63197565078735,202.155996322632,0.0,0.0279508493840694,1.0,1.76454293727875,0.0310797151178122,0.0,0.107306219637394,5.12007713317871,0.032345786690712,7.59804582595825,0.712124347686768,0.158119574189186,0.941899836063385,0.0,134.931640625,0.0539907924830914,3.0,0.0,0.544305682182312,-178.468948364258,5.02280521392822,4.0,0.0,-21.9663677215576,0.210286468267441,3.87142848968506,2.97535800933838,0.104772321879864,3.0,2.75342798233032,0.102656163275242,81.8777618408203,12.4804430007935,0.142857149243355,1.88050019741058,64.7283020019531,0.75,0.0,64.9000015258789,1.44903707504272,0.143205851316452,1.29223620891571,197.0,0.312108337879181,156.449264526367,9.35381507873535,0.0,3.57098054885864,0.734294235706329,206.929504394531,0.287875652313232,0.078567422926426,0.419887095689774,11.861439704895,0.381648242473602,1.0,-0.380762189626694,1.14303302764893,0.715386986732483,601.049987792969,0.825314402580261,-0.0468650870025158,0.0,0.0,0.164086848497391,60.9574,0.567053616046906,0.0,17.7999401092529,14.0147838592529,19.6618518829346,0.0,1.0,27.0,0.908560276031494,-0.302408397197723,29.9080028533936,6.32351016998291,27.0,0.15127058327198,2.11999988555908,29.8803844451904,11.1111111111111,0.877205312252045,11.9884147644043,22.0494575500488,4.03292181069959,7.0,1.29174244403839,0.448520958423615,0.0,1.76454293628809,6.00970888137817,0.0,7.31932067871094,0.0,1.31037068367004,0.0,6.49783277511597,6.98857831954956,0.393802672624588,0.238401621580124,2.0,5.37681531906128,14.0,5.0,46.3864364624023,0.0,4.59739637374878,0.174685597419739,198.851715087891,0.0,3.23006272315979,619.951538085938,333.783355712891,2.0,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,218.395782470703,58.4774856567383,0.52456659078598,11.2255029678345,16.4200210571289,0.5,9.0,7.33345937728882,0.0,13.5120697021484,2.5574369430542,0.0,73.6143493652344,292.389099121094,0.0,3.27932834625244,0.533599972724915,0.0,0.0,5.10343742370605,-79.1223220825195,40.46,0.0,0.0,-16.4576587677002,1.20200002193451,2.0,0.0,4.0,0.238225370645523,0.7472,9.0,0.253747582435608,-0.0544596798717976,23.1719303131104,0.0,2.12132024765015,0.924266219139099,3.92000007629395,0.0673163533210754,0.0,251.860996246338,0.25,0.0,0.0,2.0,-0.313291847705841,0.0,0.0,2.62132024765015,0.181322500109673,0.0,0.519257485866547,0.0,0.55810934305191,0.0,188.121109008789,0.041961282491684,2.0,0.0,0.70710676908493,-202.196701049805,4.82412958145142,2.0,0.125,-42.0574645996094,0.367468804121017,3.20495796203613,1.68767786026001,0.0,0.0,3.6167619228363,0.284728974103928,98.9245147705078,4.72608804702759,0.0,1.89259576797485,43.7966995239258,1.0,4.0,40.4599990844727,0.0,0.195151627063751,0.0,48.0,0.0418655835092068,79.5120010375977,1.83917653560638,0.0,0.0,0.0,85.4612503051758,0.480742543935776,0.0,0.0,6.42537784576416,0.0,0.0,-0.516712665557861,1.60846745967865,0.0,252.039993286133,0.747198879718781,-0.107477635145187,0.0,3.0,0.0948595255613327,44.1926,0.534198999404907,4.0,97.0651168823242,78.91943359375,19.9695358276367,0.5,0.0,12.0,0.0,-0.395963549613953,21.9695358276367,11.5848588943481,19.0,1.19923341274261,1.57000005245209,47.9086036682129,9.0,0.0,11.9988565444946,81.4804611206055,3.92,0.0,0.70710676908493,0.549701929092407,0.0,2.0,5.13741302490234,0.0,2.91421365737915,0.0,3.0,0.125,3.0,0.0,0.0,0.357098281383514,0.0,1.5,0.0,2.0,15.7818927764893,0.0,0.0,0.252801090478897,15.0714139938354,4.0,0.0,420.592498779297,203.192520141602,0.0,0.0
+InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,3.21356129646301,765.079528808594,76.9274444580078,0.260335952043533,11.6569814682007,30.2991695404053,0.454545468091965,7.0,78.6284408569336,0.0,26.7405185699463,1.58810973167419,0.0,181.324691772461,519.150573730469,0.142857149243355,2.07750344276428,-0.31700000166893,16.0,2.0,4.09605979919434,-371.958312988281,143.54,3.0,2.29982614517212,-30.3712882995605,2.37199997901917,2.0,0.0,4.0,0.480923444032669,2.5807,19.7530860900879,0.0727275162935257,-0.236131325364113,50.0034828186035,0.0,3.68395328521729,0.889707863330841,9.27392292022705,-0.0289346762001514,6.07259321212769,344.266994476318,0.801725924015045,0.102062076330185,2.0,4.646399974823,0.124416038393974,0.0,0.136952355504036,5.71374607086182,-0.133937880396843,8.25113487243652,0.57260525226593,0.158318534493446,1.1746072769165,0.0,278.383209228516,0.046517550945282,7.0,2.0,0.720680296421051,-571.058227539062,8.43447875976562,6.0,0.0,-46.6282730102539,0.192262098193169,6.27945184707642,4.96614551544189,0.11977531015873,4.0,4.64748382568359,0.100488997995853,132.198608398438,17.7936401367188,0.0,3.2766969203949,37.5553016662598,0.833333313465118,7.0,143.539993286133,0.0,0.10226733237505,2.07356119155884,454.0,0.236131876707077,242.931091308594,11.5334072113037,0.0,0.0,1.25968253612518,498.333923339844,0.427394717931747,0.117851130664349,0.75514817237854,19.7353401184082,0.274971663951874,0.0,-0.876731276512146,1.03256583213806,0.521347045898438,1336.08996582031,0.797038793563843,-0.0715872123837471,0.0,2.0,0.209699988365173,98.0576,0.388585835695267,5.0,35.6655807495117,31.9720726013184,33.4401702880859,0.259259259259259,1.0,39.0,0.5,-0.395408242940903,48.4412994384766,6.44455289840698,42.0,1.29408717155457,2.23000001907349,52.4374351501465,19.7530864197531,1.06365919113159,11.9989995956421,48.5167007446289,9.27392257121987,7.0,1.43883216381073,0.383644044399261,0.0,4.6464,2.6514892578125,1.0,10.5183887481689,0.0,10.7901973724365,0.0,8.74588203430176,16.6691360473633,0.441638320684433,0.279096662998199,0.0,7.4295015335083,18.0,5.0,170.54296875,0.0,6.05354070663452,0.202961176633835,94.5827713012695,7.0,4.52721548080444,1336.1376953125,372.965972900391,2.0,0.0
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.952015101909637,,,,8.17551708221436,,0.5,2.0,,0.0,11.6472415924072,0.443629264831543,1.0,,,0.0,0.506465673446655,-0.414700001478195,10.0,2.0,3.3565993309021,,124.63,0.0,0.414641737937927,,1.59899997711182,0.0,0.0,2.0,0.493952929973602,1.1736,10.5155553817749,,-0.286350935697556,22.168758392334,0.0,2.28916168212891,,4.24489784240723,-0.0646698474884033,2.52506470680237,192.089996337891,0.5,0.0634834766387939,1.0,2.34319519996643,0.292658805847168,0.942809045314789,0.0643191561102867,2.90863704681396,-0.247293889522552,3.23302745819092,,0.060931321233511,,0.0,,,4.0,2.0,0.267970412969589,,3.67486381530762,4.0,0.0,,,2.52946448326111,,0.0226729940623045,2.0,1.60345101356506,0.171976089477539,,,0.0,1.0183277130127,21.0323009490967,1.0,2.0,,0.0,,0.504290342330933,181.0,,,,0.0,0.0,0.264328092336655,,,0.235702261328697,0.114575482904911,,0.321975260972977,2.0,,,0.435857951641083,259.079986572266,,,0.333333343267441,0.0,0.277996480464935,43.2324,,0.0,18.5378284454346,16.0169982910156,18.4600296020508,0.133333333333333,0.0,16.0,1.0,-0.33057489991188,27.0056133270264,,20.0,,1.24000000953674,21.0640640258789,10.5155555555556,0.365148365497589,11.9989995956421,17.7090358734131,4.24489795918367,0.0,1.12200844287872,,0.0,2.34319526627219,,3.0,6.25553274154663,0.0,1.0,0.0,4.85859775543213,3.69772696495056,0.25,,0.0,3.76564860343933,8.0,4.0,,0.0,2.46063017845154,,,2.0,1.74958980083466,,,2.0,1.0
+InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,0.947890520095825,,,0.376787781715393,8.27485656738281,,0.444444447755814,2.0,37.5613098144531,0.0,15.2176561355591,0.477594941854477,0.0,,,0.16666667163372,0.515789449214935,-0.510399997234344,5.0,2.0,3.3496081829071,,107.15,1.0,0.321066826581955,,1.52999997138977,1.0,0.0,3.0,0.509424567222595,0.648,12.4567470550537,0.0911595746874809,-0.263898819684982,27.0223445892334,0.0,2.44556045532227,,5.55765581130981,-0.0846107676625252,0.825481832027435,216.111995697021,0.550321221351624,0.0840206891298294,1.0,3.25,0.205719798803329,0.793700516223907,0.0795777291059494,2.89950346946716,-0.041251003742218,2.66218137741089,,0.0529007539153099,,0.0,,,6.0,2.0,0.273445844650269,,4.45783710479736,5.0,0.0,,,2.9825439453125,3.58947730064392,0.0229262411594391,2.0,1.91279399394989,0.260508149862289,,11.8794393539429,0.0,1.17203521728516,32.2709999084473,0.800000011920929,3.0,107.150001525879,0.0,,0.501133918762207,244.0,0.205011203885078,,7.20703744888306,0.0,0.0,0.250138759613037,,,0.235702261328697,0.120307706296444,,0.352559179067612,0.0,,1.33689796924591,0.385379761457443,385.079986572266,,,0.0,0.0,0.278241068124771,51.7322,0.582756280899048,2.0,20.5378284454346,16.0170001983643,20.4603080749512,0.176470588235294,1.0,18.0,0.333333343267441,-0.334582448005676,28.6186122894287,,24.0,1.08292472362518,1.46000003814697,23.1751518249512,12.4567474048443,1.33748066425323,11.9989995956421,17.0448513031006,5.55765595463138,0.0,1.10649311542511,0.37735390663147,2.0,3.25,,3.0,6.92879199981689,0.0,3.19322633743286,0.0,5.50942230224609,5.47991371154785,0.284517794847488,0.302158802747726,0.0,4.08218955993652,14.0,4.0,77.4554672241211,0.0,2.47233748435974,,,3.0,1.69861924648285,,,2.0,0.0
+InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,2.83674836158752,1122.31396484375,60.8602104187012,0.425319999456406,11.1713848114014,18.8816452026367,0.363636374473572,4.0,61.9892921447754,0.0,41.076587677002,2.51704263687134,2.0,119.739044189453,470.043273925781,0.0,2.78579568862915,0.717899978160858,0.0,0.0,4.2905216217041,-319.478973388672,100.41,4.0,3.02801132202148,-25.8275012969971,1.22800004482269,0.0,0.0,6.0,1.06188428401947,1.5084,25.2622222900391,0.154608279466629,-0.586754024028778,61.6774101257324,0.0,6.31597709655762,0.861206769943237,11.0394811630249,0.0344698429107666,8.32371044158936,378.230990409851,0.922707974910736,0.0,6.0,6.49108362197876,0.22231836616993,2.91478443145752,0.0,8.83666515350342,-0.341304391622543,11.7669038772583,0.683680355548859,0.0,1.82414591312408,0.0,194.617095947266,0.0306891612708569,7.0,4.0,1.30777072906494,-519.263061523438,9.41939735412598,7.0,0.0589255653321743,-41.9785652160645,0.115610256791115,7.43011665344238,4.62590265274048,0.29123842716217,0.0,5.15448951721191,0.515380382537842,145.21125793457,14.3962593078613,1.54588067531586,3.12662506103516,103.52619934082,0.571428596973419,3.0,,6.53862380981445,0.110600642859936,2.01743268966675,512.0,0.143048763275146,258.799072265625,7.5445761680603,0.0,8.72923469543457,1.19772231578827,690.5087890625,0.316319644451141,0.0,0.755622088909149,11.6170177459717,0.0,0.0,-0.84398090839386,1.47233235836029,0.0,2437.080078125,0.763981819152832,-0.0682295933365822,0.669432938098907,2.0,0.295939773321152,102.4009,0.595660865306854,4.0,34.7812728881836,16.0068950653076,33.8194770812988,0.1,1.0,54.0,0.0,-0.369394540786743,50.3050651550293,0.253518551588058,56.0,2.22578096389771,2.89000010490417,63.2976188659668,25.2622222222222,0.0,11.9884052276611,67.9626083374023,11.0394808004327,4.0,2.7260901927948,0.451351463794708,0.0,6.49108367626886,0.184346780180931,2.0,12.7393999099731,0.0,5.49202013015747,0.117851130664349,10.2777090072632,15.4479932785034,1.00134527683258,0.321326702833176,4.0,7.54815816879272,7.0,8.0,154.066360473633,0.0,5.65636825561523,0.236018195748329,226.02033996582,3.0,3.95794034004211,1641.5771484375,420.637420654297,2.0,3.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,73.1066436767578,37.3526382446289,0.644644141197205,5.33800506591797,16.9699287414551,0.333333343267441,4.0,1.42282915115356,0.0,3.93962097167969,0.0,0.0,35.8482437133789,260.134246826172,0.0,0.0,0.635500013828278,0.0,0.0,3.51580190658569,-12.3738126754761,23.79,1.0,0.0,-6.58032274246216,0.319999992847443,0.0,0.0,0.0,0.097551591694355,0.69598,4.0,1.69992700471688e-10,-0.0246754568070173,8.38037872314453,0.0,0.0,0.749796628952026,3.0,-0.0208298843353987,0.0,50.0399990081787,0.0,0.0,0.0,4.0,-0.00327045749872923,0.0,0.0,0.0,0.0,0.0,0.65604841709137,0.0,0.226449608802795,0.0,111.040802001953,0.0525647662580013,1.0,0.0,0.0,-38.3281860351562,0.920530200004578,1.0,0.0,-20.3827095031738,0.745722830295563,0.333223581314087,0.710064113140106,0.0,0.0,0.0912870913743973,0.403860241174698,62.7042274475098,2.71386790275574,0.0,0.0,16.2707004547119,0.5,0.0,23.7900009155273,1.41421353816986,0.416630834341049,0.0,14.0,0.303767889738083,68.3764343261719,2.00380396842957,0.0,0.0,0.0,23.6016368865967,0.34395158290863,0.0,0.0,5.47854566574097,0.0,0.0,-0.118722483515739,1.48414981365204,0.0,24.0100002288818,0.805772125720978,-0.0631359368562698,0.0,3.0,0.312460422515869,15.81,0.47959977388382,0.0,4.35998821258545,14.0499544143677,3.16618514060974,0.0,0.0,1.0,0.0,-0.426043748855591,2.16618514060974,46.7599716186523,7.0,4.61337745782942e-10,1.67999994754791,1.16618525981903,4.0,0.0,11.9530916213989,0.0,3.0,1.0,0.0,0.359905958175659,0.0,4.0,28.2096347808838,0.0,1.0,0.0,1.0,0.0,0.5,0.0,0.0,0.261642813682556,0.0,0.0,4.0,1.0,4.13669729232788,0.0,0.0,0.194227859377861,100.756866455078,0.0,0.0,111.434829711914,211.797668457031,0.0,0.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,63.6963081359863,26.2071533203125,0.497195899486542,7.92974948883057,10.4660749435425,0.333333343267441,5.0,3.16038298606873,0.0,5.88603496551514,0.163663417100906,0.0,60.9271049499512,355.120635986328,0.0,0.0,1.78369998931885,0.0,0.0,5.42349481582642,-21.1428070068359,0.0,2.0,0.0,-5.58998155593872,1.68900001049042,0.0,0.0,0.0,0.025400809943676,1.9249,5.0,5.99460736339097e-06,-0.0081307040527463,12.5539646148682,0.0,0.40824830532074,0.605433464050293,2.25,-0.00440725963562727,0.0,83.496997833252,0.0,0.0,1.0,4.0,-0.000162440846906975,0.0,0.0,0.0,0.0,0.0,0.516875863075256,0.0,0.179365277290344,0.0,171.567352294922,0.0294718872755766,0.0,0.0,0.231455028057098,-59.5369720458984,1.61742353439331,0.0,0.0,-15.74107837677,0.377663969993591,1.13646697998047,1.02180147171021,0.0,0.0,0.375792592763901,3.18158578872681,0.0,4.11467885971069,0.333333343267441,0.0,25.0105991363525,0.5,1.0,0.0,1.41421353816986,0.187073335051537,0.0,19.0,0.313747406005859,65.1835556030273,3.09285259246826,0.0,1.41421353816986,0.0,22.619873046875,0.483124136924744,0.0,0.0,3.71671915054321,0.0,0.0,-0.167652815580368,1.4552800655365,0.0,61.0099983215332,1.0,-0.0443260036408901,0.0,4.0,0.114273779094219,25.19,0.572235703468323,0.0,12.7127532958984,34.9693794250488,5.95173740386963,0.25,0.0,2.0,0.0,-0.180390506982803,7.90347480773926,24.2228965759277,10.0,2.46658837568248e-05,1.78999996185303,3.95173740386963,5.0,0.0,11.9985990524292,0.0,2.25,2.0,0.40824830532074,0.385848432779312,0.0,4.0,3.2416455745697,0.0,1.80209517478943,0.0,0.0,0.0,0.81649661064148,1.0,0.0,0.248330801725388,0.0,0.0,4.0,0.0,7.27513980865479,1.0,0.0,0.0,11.9859285354614,1.0,0.0,123.233283996582,183.553283691406,0.0,0.0
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.952015101909637,,,,9.9207592010498,,0.5,2.0,,1.0,13.7644491195679,0.765248000621796,1.0,,,0.0,1.03887152671814,0.392899990081787,10.0,2.0,3.41176962852478,,126.84,0.0,0.891359627246857,,1.60199999809265,0.0,0.0,2.0,0.354995012283325,2.2471,10.5155553817749,,-0.179683208465576,25.5935516357422,0.0,2.28916168212891,,4.24489784240723,-0.0371492840349674,2.52506470680237,206.161997795105,0.5,0.159020692110062,1.0,2.34319519996643,0.132507562637329,0.666666686534882,0.159856364130974,2.90863704681396,-0.112590871751308,3.23302745819092,,0.137766435742378,,0.0,,,3.0,2.0,0.413168996572495,,4.8716835975647,3.0,0.0,,,3.80042028427124,,0.0328403674066067,2.0,2.74217414855957,0.154370412230492,,,0.0,1.9956511259079,29.1082000732422,1.0,2.0,,0.0,,1.02717709541321,181.0,,,,0.0,0.0,0.581731975078583,,,0.235702261328697,0.307600766420364,,0.321975260972977,1.0,,,0.435857951641083,302.070007324219,,,0.0,0.0,0.277895539999008,51.0484,,1.0,23.5311241149902,31.9720726013184,20.775426864624,0.133333333333333,0.0,16.0,0.0,-0.333191871643066,30.74365234375,,21.0,,1.46000003814697,21.5993919372559,10.5155555555556,0.200000002980232,11.9989995956421,20.5513858795166,4.24489795918367,0.0,1.12200844287872,,0.0,2.34319526627219,,4.0,6.25553274154663,0.0,1.31037068367004,0.0,4.85859775543213,5.69378614425659,0.25,,0.0,3.76564860343933,8.0,2.0,,0.0,2.46063017845154,,,2.0,1.74958980083466,,,2.0,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.176776692271233,214.151412963867,31.5754528045654,0.124328434467316,7.8891978263855,18.439432144165,0.400000005960464,2.0,10.9267778396606,0.0,11.0948629379272,0.291233360767365,0.0,29.64231300354,308.921325683594,0.0,0.317625373601913,-0.291900008916855,6.0,2.0,4.79683923721313,-24.8675727844238,35.25,0.0,0.233439296483994,-4.49192571640015,0.564000010490417,0.0,0.0,0.0,0.170042678713799,1.2774,7.11111116409302,0.0148711642250419,-0.089079923927784,20.2231369018555,0.0,1.06903564929962,0.819215834140778,3.23966932296753,-0.0266305580735207,1.0,114.082997322083,0.0,0.0,0.0,1.70414197444916,0.0456021428108215,0.0,0.0277777779847383,1.40829122066498,-0.0151315554976463,1.30473780632019,0.746501922607422,0.027377737686038,0.626256465911865,0.0,86.6848831176758,0.0539235919713974,2.0,0.0,0.142258897423744,-72.721809387207,2.72839784622192,2.0,0.0,-13.136022567749,0.413690388202667,1.74195027351379,2.53178691864014,0.0196418557316065,4.0,1.13892531394958,0.0852056071162224,33.0334854125977,6.68824291229248,0.0,0.666426181793213,41.1491012573242,0.666666686534882,1.0,35.25,1.01626551151276,0.148024991154671,0.342146188020706,67.0,0.20493945479393,87.290771484375,4.05699443817139,0.0,0.81649661064148,0.0970777943730354,73.2301025390625,0.253498077392578,0.0,0.0292277447879314,6.3054518699646,0.0833333358168602,0.0,-0.212664976716042,1.08293700218201,0.142258897423744,252.020004272461,0.903398096561432,-0.0384144969284534,0.0,0.0,0.092901661992073,37.4064,0.516623556613922,0.0,10.1344566345215,15.9949169158936,9.8303689956665,0.111111111111111,0.0,10.0,0.0,-0.347105711698532,11.9965543746948,5.13670444488525,18.0,0.0994619578123093,2.00999999046326,11.5500202178955,7.11111111111111,0.0,11.9935121536255,5.66446256637573,3.2396694214876,6.0,0.402368932962418,0.441985070705414,0.0,1.70414201183432,3.83784985542297,0.0,3.43006896972656,1.0,3.96540641784668,0.0,2.81349611282349,4.29827976226807,0.117851130664349,0.378542900085449,1.0,1.99955224990845,8.0,1.0,18.6366386413574,0.0,1.20977282524109,0.0966019108891487,168.585021972656,1.0,0.469913214445114,286.873229980469,255.269912719727,0.0,1.0
+InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,2.01971244812012,1282.31323242188,123.811546325684,0.467023015022278,9.36915683746338,46.5918006896973,0.375,5.0,51.8379669189453,0.0,29.5777263641357,0.923900723457336,0.0,124.430274963379,262.518981933594,0.75,0.913540661334991,-4.54199981689453,6.0,3.0,4.46432781219482,-426.241668701172,169.77,0.0,0.838237881660461,-45.2891311645508,-3.11100006103516,6.0,0.0,0.0,0.991718888282776,-4.0104,19.0476188659668,0.0448451042175293,-0.926437079906464,39.2542724609375,0.0,2.99156379699707,0.620600700378418,9.90397834777832,1.17777860164642,1.5,288.134994506836,2.15380930900574,0.0,0.0,5.0,-1.50678479671478,0.0,0.0111803403124213,4.75431346893311,1.42716073989868,5.24791097640991,0.638261437416077,0.0149999996647239,2.18639421463013,0.0,212.158493041992,0.0794408470392227,12.0,0.0,0.469574272632599,-726.758728027344,5.80719423294067,12.0,0.0,-77.2197418212891,0.110938206315041,3.70344209671021,6.37935352325439,0.0670820400118828,0.0,2.47279214859009,20.6297645568848,323.977813720703,13.8398056030273,0.0,1.28122961521149,66.2901000976562,0.600000023841858,9.0,169.770004272461,0.0,0.0621478781104088,0.703374028205872,267.0,0.120659358799458,219.548217773438,6.83980464935303,0.0,0.0,0.443738043308258,752.072570800781,0.361738532781601,0.0,0.247279226779938,27.3259429931641,0.0680413842201233,0.0,-1.23915207386017,1.55538105964661,0.117851130664349,1101.11999511719,0.447605133056641,-0.131662681698799,0.0,0.0,0.215169817209244,69.7788,0.551079750061035,6.0,27.8067417144775,16.000804901123,25.485330581665,0.428571428571429,3.0,33.0,1.5,-0.403920739889145,33.5606880187988,3.20994448661804,39.0,0.620647549629211,1.12999999523163,40.4749946594238,19.047619047619,3.57165241241455,11.9962682723999,44.124927520752,9.9039780521262,0.0,1.0,0.537278354167938,0.0,5.0,0.445618450641632,0.0,7.71707439422607,0.0,3.1143274307251,0.0,6.96276092529297,5.66964483261108,0.25,0.460942417383194,0.0,5.47600698471069,9.0,12.0,92.7588119506836,0.0,3.37944531440735,0.552394866943359,162.179809570312,9.0,2.75789952278137,2009.07189941406,374.338317871094,1.0,0.0
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,1.55467653274536,631.412658691406,58.7994346618652,0.305124133825302,9.48136520385742,29.2325820922852,0.5,4.0,54.184642791748,0.0,19.3361053466797,0.708948850631714,0.0,108.793167114258,468.088775634766,0.0,0.785671353340149,0.81690001487732,6.0,2.0,4.72460412979126,-171.037719726562,74.05,1.0,0.817220211029053,-17.3549480438232,1.78699994087219,1.0,0.0,2.0,0.322217762470245,3.1476,16.3718814849854,0.0624799281358719,-0.109046876430511,41.3058967590332,0.0,2.44462609291077,0.747806251049042,7.85204076766968,-0.0912425741553307,3.53414916992188,254.183994293213,0.090909093618393,0.0,4.0,5.37890625,0.0260024257004261,0.0,0.0518340393900871,3.30553245544434,0.0210224129259586,4.32414865493774,0.684234142303467,0.0709469616413116,1.07570958137512,0.0,185.346069335938,0.0498022437095642,5.0,1.0,0.548010885715485,-291.389343261719,6.13155937194824,5.0,0.0,-29.5668506622314,0.221474170684814,4.40067672729492,3.43408131599426,0.0152145158499479,4.0,2.57810139656067,0.667325615882874,118.884399414062,15.8957777023315,0.0833333358168602,1.63689124584198,83.5300979614258,1.0,3.0,74.0500030517578,2.57361125946045,0.139373287558556,1.06548058986664,391.0,0.291112065315247,235.744323730469,11.4685297012329,0.0,2.53430151939392,0.456870913505554,370.622283935547,0.315765827894211,0.0,0.234230920672417,17.1587409973145,0.151374712586403,1.0,-0.496426999568939,1.29984271526337,0.302046418190002,916.049987792969,0.797461926937103,-0.0503717251121998,0.0,2.0,0.282760590314865,80.8015,0.488766133785248,0.0,22.6289024353027,16.0060291290283,22.6889133453369,0.142857142857143,0.0,26.0,0.965489387512207,-0.36407682299614,31.04541015625,4.03038549423218,35.0,0.993167042732239,2.55999994277954,29.2115936279297,16.3718820861678,0.0,11.9884796142578,23.8792247772217,7.85204081632653,11.0,1.50754058361053,0.505952417850494,2.0,5.37890625,4.76974534988403,0.0,8.74923896789551,0.0,5.61419296264648,0.0,6.34143400192261,12.8350505828857,0.117851130664349,0.216037333011627,2.0,4.92477178573608,18.0,5.0,109.195175170898,0.0,4.02929449081421,0.202538058161736,216.281021118164,3.0,2.28259062767029,922.801940917969,401.627105712891,0.0,0.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.584787964820862,443.437347412109,23.5099143981934,0.513013303279877,7.60018920898438,14.5059986114502,0.5,16.0,59.9556541442871,0.0,32.2277946472168,0.157735019922256,0.0,49.7323455810547,588.371215820312,0.0,0.111535504460335,-2.82859992980957,0.0,0.0,3.14563846588135,-43.769702911377,32.67,0.0,0.0788675099611282,-5.2976450920105,5.6269998550415,0.0,0.0,2.0,0.0618683211505413,4.5205,16.0,0.0529883876442909,-0.0366798937320709,44.5522041320801,0.0,0.492799282073975,0.523960411548615,13.0666666030884,0.0339780114591122,0.0,200.155995368958,0.0,0.0,0.0,13.0,-0.0256960652768612,0.0,0.0,0.348461717367172,-0.00233474373817444,0.246399641036987,0.856339931488037,0.0,0.753669321537018,0.0,84.5254592895508,0.0246545020490885,3.0,1.0,0.141421362757683,-74.3913116455078,6.85312223434448,3.0,0.0,-9.00391674041748,0.188587740063667,4.6448860168457,5.08107614517212,0.0,0.0,2.97465872764587,8.00097751617432,0.0,15.363787651062,0.0769230797886848,1.8688896894455,54.0806999206543,1.0,12.0,32.6699981689453,4.00271654129028,0.0510710850358009,1.19650459289551,319.0,0.212220445275307,296.448333740234,9.46860885620117,0.0,0.0,0.757668137550354,260.90576171875,0.143660083413124,0.0,0.473252266645432,8.534912109375,0.0,0.0,-0.12643601000309,1.5772659778595,0.0,1609.03002929688,1.0,-0.0153031218796968,0.0,12.0,0.173610404133797,70.269,0.539168477058411,11.0,17.4944458007812,16.0168190002441,16.2458248138428,0.8,1.0,14.0,0.0,-0.275305271148682,16.0520210266113,0.994231760501862,44.0,0.814102292060852,2.55999994277954,14.9965543746948,16.0,1.0,11.9989995956421,12.6644620895386,13.0666666666667,0.0,0.288675129413605,0.525084257125854,1.0,13.0,0.588624238967896,10.0,5.48407554626465,0.0,17.1586456298828,0.0,3.74740028381348,0.0,0.0,0.33071768283844,2.0,2.18436026573181,3.0,1.0,114.486488342285,0.0,1.41957592964172,0.0,419.320281982422,12.0,0.915403425693512,517.828674316406,503.845764160156,0.0,0.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,31.9136066436768,29.7716159820557,0.500000357627869,6.81075191497803,4.86687231063843,0.333333343267441,4.0,1.81027221679688,0.0,5.21282815933228,0.0,0.0,34.5434494018555,238.067016601562,0.0,0.0,1.51180005073547,0.0,0.0,5.09803342819214,-11.8579959869385,0.0,0.0,0.0,-5.92899799346924,1.74000000953674,0.0,0.0,2.0,0.0995760634541512,1.464,4.0,0.159022018313408,-0.0248940158635378,10.5471715927124,0.0,0.0,0.602510631084442,3.0,-0.0497880317270756,0.0,94.9279975891113,0.0,0.0,0.0,4.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.0,0.390509039163589,0.0,0.134053036570549,0.0,145.099685668945,0.0204432867467403,0.0,0.0,0.0,-49.8094863891602,2.10356736183167,0.0,0.0,-24.9047431945801,0.5,1.13389337062836,0.715868830680847,0.0,0.0,0.642857134342194,2.28553915023804,0.0,2.48567771911621,0.0,0.0,20.6555995941162,0.5,1.0,0.0,0.0,0.198054999113083,0.0,14.0,0.164735391736031,22.1324520111084,1.37453126907349,0.0,0.0,0.0,7.59757661819458,0.609490990638733,0.0,0.0,1.15864169597626,0.0,0.0,-0.209224656224251,1.81992161273956,0.0,37.0200004577637,1.0,-0.104612328112125,0.0,2.0,0.110870480537415,21.44,0.51469761133194,2.0,19.4255065917969,34.9701538085938,6.90347480773926,0.333333333333333,0.0,1.0,0.0,-0.214484810829163,5.90347480773926,36.3754539489746,8.0,0.395277500152588,1.46000003814697,8.71275329589844,4.0,0.0,11.998706817627,0.0,3.0,0.0,0.0,0.805223643779755,0.0,4.0,0.298971027135849,0.0,1.0,0.0,1.0,0.0,0.5,0.0,0.0,0.287997454404831,0.0,0.0,0.0,0.0,4.68489646911621,2.0,0.0,0.0,-52.1323738098145,1.0,0.0,81.7230911254883,92.9673156738281,0.0,0.0
+InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,1.80700981616974,619.518981933594,74.7260818481445,0.327013581991196,11.2730703353882,26.3338012695312,0.5,2.0,29.9454612731934,0.0,19.1368980407715,1.85788643360138,2.0,99.0823287963867,336.402069091797,0.0,2.5028281211853,-0.0286999996751547,0.0,0.0,5.10836315155029,-174.010543823242,83.83,2.0,3.23729252815247,-25.9962921142578,2.54999995231628,2.0,0.0,3.0,0.534853518009186,1.721,14.4099721908569,0.0964430198073387,-0.163181290030479,36.2251014709473,0.0,4.52908420562744,0.723755717277527,5.17479181289673,0.0398467965424061,16.5081443786621,236.137993812561,1.6836930513382,0.0,7.0,2.28435444831848,-0.401315569877625,0.737787961959839,0.0352668538689613,7.65756464004517,0.380061894655228,11.6955518722534,0.656659066677094,0.113163016736507,1.15323889255524,0.0,184.442459106445,0.0490205548703671,5.0,2.0,0.7866490483284,-323.921844482422,5.64225053787231,5.0,0.0,-48.3922805786133,0.198576733469963,4.55693292617798,2.84158515930176,0.244888201355934,0.0,3.51713538169861,0.000823689973913133,200.797088623047,10.8284091949463,0.766309440135956,2.30671811103821,63.5586013793945,1.0,0.0,,0.825481832027435,0.125235885381699,1.48100566864014,217.0,0.230853140354156,189.500610351562,6.9424991607666,0.0,8.84905338287354,0.76691722869873,332.805084228516,0.343340933322906,0.0,0.430223941802979,14.1464958190918,0.0925925895571709,0.0,-0.602982759475708,1.2646244764328,0.35532808303833,783.049987792969,0.626214802265167,-0.0900825709104538,0.0,0.0,0.203970283269882,62.7916,0.460759550333023,0.0,21.8723449707031,15.9989309310913,20.9925518035889,0.0,0.0,35.0,0.0,-0.348990678787231,32.763298034668,3.17824482917786,32.0,1.04432439804077,2.33999991416931,39.9813804626465,14.409972299169,0.0,11.8900003433228,39.9677352905273,5.17479191438763,2.0,1.69714093208313,0.476851344108582,0.0,2.28435455086258,1.07771444320679,1.0,8.05367279052734,0.0,0.0,0.0,7.05027866363525,3.63971734046936,0.738833427429199,0.262419462203979,3.0,5.84164619445801,13.0,5.0,61.3759956359863,0.0,4.27511739730835,0.373785197734833,168.314254760742,0.0,2.70922517776489,943.440795898438,352.756713867188,1.0,1.0
+InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,2.53844237327576,478.804016113281,81.9983444213867,0.403791189193726,10.2746238708496,26.94114112854,0.5,0.0,27.3975105285645,0.0,10.6616563796997,1.24713397026062,0.0,96.863380432129,252.239776611328,0.0,1.77001464366913,-0.192499995231628,12.0,7.0,5.21570014953613,-181.370742797852,94.83,0.0,2.27784895896912,-25.5643463134766,0.976000010967255,3.0,0.0,0.0,0.436901986598969,1.5788,13.9591836929321,5.12134920427343e-06,-0.0839909091591835,33.9843444824219,0.0,4.3491005897522,0.851939380168915,5.080078125,0.00445620203390718,17.2629127502441,248.148993492126,2.20988535881042,0.0,2.0,2.08601188659668,-0.101228602230549,0.0,0.0614449754357338,7.69994640350342,-0.2495988458395,12.7544097900391,0.550718486309052,0.116451077163219,1.03118658065796,0.0,208.611907958984,0.0580223686993122,5.0,2.0,0.556400775909424,-390.613006591797,5.48376941680908,5.0,0.0,-55.0572052001953,0.192016020417213,4.21725702285767,3.14190125465393,0.135983243584633,5.0,3.12944197654724,0.0370562486350536,212.083557128906,11.8617744445801,0.0,2.24394965171814,72.5397033691406,1.0,0.0,94.8300018310547,0.0,0.116388998925686,1.55480360984802,250.0,0.301339030265808,118.732788085938,8.71981239318848,0.0,0.0,0.855168044567108,222.319885253906,0.449281543493271,0.0,0.491572797298431,12.5094003677368,0.16573129594326,0.0,-0.841252148151398,1.42489743232727,0.453905135393143,499.049987792969,0.543241679668427,-0.118575140833855,0.0,0.0,0.198165521025658,64.7434,0.51786345243454,0.0,22.8723449707031,15.9999971389771,22.6604595184326,0.0,0.0,38.0,0.0,-0.381653249263763,35.3209190368652,6.44724178314209,27.0,6.07482870691456e-05,2.45000004768372,44.0879402160645,13.9591836734694,0.0,11.9961957931519,43.3010635375977,5.080078125,10.0,1.54314255714417,0.50324285030365,0.0,2.08601177003169,0.831648468971252,0.0,8.53448677062988,0.0,3.81983685493469,0.0,7.78956651687622,14.0497217178345,0.656827688217163,0.264876157045364,0.0,6.83024263381958,19.0,2.0,39.2609519958496,0.0,5.66599321365356,0.456758350133896,47.0995330810547,0.0,3.65047097206116,869.417053222656,255.711441040039,0.0,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,2.08540463447571,342.274871826172,42.1007232666016,0.0760359391570091,10.1422071456909,21.4765663146973,0.428571432828903,0.0,22.6069221496582,0.0,14.8920698165894,1.03717517852783,0.0,65.0307388305664,372.567749023438,0.0,1.38907468318939,-0.172900006175041,15.0,2.0,5.75915718078613,-75.0005111694336,57.46,1.0,1.59772276878357,-9.14537715911865,1.74300003051758,0.0,0.0,0.0,0.212104231119156,1.5341,10.1730108261108,0.00937202572822571,-0.165794491767883,30.4279308319092,0.0,2.9106605052948,0.793193876743317,3.78559994697571,0.0952870771288872,5.29611921310425,188.148996353149,0.0,0.0279508493840694,1.0,1.55555558204651,-0.0541943870484829,0.0,0.114389039576054,4.71656513214111,0.0285146664828062,6.74198770523071,0.669274270534515,0.155846387147903,0.77187979221344,0.0,146.653793334961,0.0484327897429466,2.0,0.0,0.431473314762115,-169.137084960938,4.74225807189941,3.0,0.0,-20.6241588592529,0.241165667772293,3.56240057945251,2.86892008781433,0.113039240241051,5.0,2.7032482624054,0.0298944097012281,70.862548828125,10.4910106658936,0.0,1.87449431419373,62.4096984863281,0.75,0.0,52.0099983215332,1.04397451877594,0.164234414696693,1.25759768486023,182.0,0.287872523069382,131.599700927734,7.52376842498779,0.0,1.67081260681152,0.696886301040649,151.775054931641,0.330725699663162,0.078567422926426,0.403339833021164,9.52336025238037,0.39694020152092,1.0,-0.381428778171539,1.10381150245667,0.666987478733063,519.039978027344,0.840194642543793,-0.0465104840695858,0.0,0.0,0.158499091863632,58.4254,0.535605728626251,0.0,16.4399528503418,14.0060968399048,18.3294811248779,0.0,1.0,25.0,0.25,-0.278246968984604,27.2432613372803,7.40123796463013,25.0,0.09832201898098,2.23000001907349,26.9942226409912,10.1730103806228,0.63245552778244,11.8500003814697,19.5232849121094,3.7856,7.0,1.00306725502014,0.492169857025146,0.0,1.55555555555556,4.21814680099487,0.0,6.68555355072021,0.0,4.20685720443726,0.0,6.15541410446167,9.65257549285889,0.393802672624588,0.273464620113373,1.0,5.16485643386841,14.0,4.0,35.2202224731445,0.0,4.26659250259399,0.15980538725853,150.122711181641,0.0,2.91870903968811,511.411956787109,296.776519775391,2.0,0.0
+InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,1.81965374946594,731.231506347656,40.0616760253906,0.448133260011673,10.583517074585,25.6110534667969,0.454545468091965,7.0,67.3577728271484,0.0,32.3397598266602,0.956827700138092,0.0,75.27392578125,570.836791992188,0.333333343267441,1.01747334003448,0.238000005483627,12.0,3.0,4.75959014892578,-113.848609924316,29.8,2.0,1.16747057437897,-8.77731418609619,1.04499995708466,0.0,0.0,3.0,0.400459736585617,1.2413,17.3553714752197,0.0846901908516884,-0.269580870866776,49.3582382202148,0.0,2.10918354988098,0.833942949771881,9.20918369293213,0.0625398606061935,0.793700516223907,262.206994056702,0.0,0.0,0.0,5.9504132270813,0.0527611821889877,0.0,0.0526229776442051,2.78713035583496,-0.10362783819437,3.64454054832458,0.795969843864441,0.0420931950211525,1.20387053489685,0.0,123.928009033203,0.0421650223433971,3.0,0.0,0.67165869474411,-187.435852050781,7.1244912147522,3.0,0.0,-14.4506225585938,0.230522707104683,5.26084232330322,4.58284187316895,0.0288675129413605,8.0,3.32289505004883,0.0566440001130104,36.5636558532715,16.2092418670654,0.481411129236221,2.08745241165161,93.3411026000977,0.833333313465118,7.0,,5.57715082168579,0.0719977170228958,1.49697196483612,377.0,0.224434718489647,293.661346435547,10.2536363601685,0.0,1.59398782253265,0.818955838680267,444.150329589844,0.204030156135559,0.0,0.490683525800705,15.5561647415161,0.185395404696465,0.0,-0.308586955070496,1.26611304283142,0.176776692271233,1605.0400390625,0.939803063869476,-0.0237909313291311,0.0,2.0,0.109253264963627,88.0927,0.409187465906143,3.0,22.8544330596924,15.9949207305908,23.9936656951904,0.318181818181818,2.0,27.0,0.0,-0.348741561174393,30.0212841033936,4.28039646148682,44.0,1.37276375293732,2.89000010490417,29.1874694824219,17.3553719008264,0.63245552778244,11.9883184432983,25.8277587890625,9.20918367346939,8.0,1.14982986450195,0.408792316913605,0.0,5.9504132231405,0.432468146085739,0.0,8.66006851196289,0.0,15.0166501998901,0.0,6.61106395721436,11.0710687637329,0.0833333358168602,0.28273019194603,3.0,5.00257158279419,7.0,3.0,148.074264526367,0.0,4.16076517105103,0.0601969510316849,359.544403076172,7.0,2.60735750198364,918.667358398438,483.472412109375,1.0,1.0
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,1.25863134860992,100.311012268066,43.6904983520508,0.529919445514679,11.2343273162842,9.09238815307617,0.444444447755814,0.0,20.3034286499023,0.0,8.23924160003662,1.40934145450592,0.0,140.21435546875,450.866546630859,0.0,2.02224636077881,3.89039993286133,12.0,6.0,6.36515235900879,-100.552238464355,0.0,0.0,2.41060519218445,-15.5991296768188,3.69400000572205,0.0,0.0,0.0,0.103662103414536,5.9672,12.4567470550537,0.106443993747234,-0.0264039076864719,33.8407592773438,0.0,2.625896692276,0.752122461795807,5.10416650772095,-0.00393617665395141,5.8963303565979,285.943992614746,0.0,0.0,0.0,2.83111119270325,-0.0354336723685265,0.0,0.0481125228106976,4.19573211669922,0.0132399303838611,5.75650215148926,0.310242503881454,0.133165210485458,0.222484916448593,0.0,310.988586425781,0.0201664734631777,0.0,0.0,0.849628865718842,-223.019943237305,5.99385452270508,0.0,0.0,-34.5981101989746,0.181747555732727,4.93560838699341,1.38065207004547,0.115324452519417,6.0,3.24804782867432,15.1352119445801,0.0,10.1148319244385,0.0,2.43640160560608,78.3361968994141,0.800000011920929,1.0,0.0,0.0,0.114832863211632,1.46829330921173,226.0,0.317793667316437,63.0662994384766,7.65751695632935,0.0,0.0,0.845043420791626,45.226879119873,0.689757466316223,0.0,0.419675558805466,4.09945392608643,0.136082768440247,0.0,-0.494647353887558,1.56054675579071,0.350732952356339,289.040008544922,1.0,-0.0767369121313095,0.0,0.0,0.129345774650574,71.918,0.501824378967285,0.0,46.8510131835938,34.9720077514648,24.8069496154785,0.0588235294117647,0.0,24.0,0.0,-0.176467657089233,39.613899230957,12.7533378601074,22.0,1.07666301727295,2.33999991416931,43.5173721313477,12.4567474048443,0.0,11.9985237121582,51.0394058227539,5.10416666666667,10.0,1.32092034816742,0.528802871704102,0.0,2.83111111111111,0.216680318117142,0.0,7.11872529983521,0.0,4.93842363357544,0.0,5.54565334320068,14.9440269470215,0.248005643486977,0.136497780680656,0.0,4.6497368812561,12.0,0.0,41.8011360168457,4.0,3.41102242469788,0.0,-171.110610961914,1.0,2.17979550361633,323.330963134766,139.877975463867,0.0,0.0
+InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,2.98981118202209,1144.8857421875,64.41259765625,0.510540723800659,10.5963487625122,25.7482013702393,0.333333343267441,2.0,54.1762657165527,0.0,35.0581741333008,2.67461323738098,3.0,102.143478393555,466.689239501953,0.0,3.43654584884644,-0.278400003910065,0.0,0.0,4.87631988525391,-255.565292358398,97.5,2.0,3.42996501922607,-24.0431957244873,0.5,2.0,0.0,6.0,0.842974901199341,0.317300000000001,19.7530860900879,0.161981612443924,-0.427885949611664,54.2618255615234,0.0,6.14030265808105,0.653993666172028,7.93499994277954,-0.00616595475003123,7.17539262771606,326.198991775513,1.28049027919769,0.127240225672722,4.0,3.70408153533936,0.0275149717926979,1.90000247955322,0.225366085767746,9.12922191619873,0.0242754928767681,10.1778497695923,0.735851168632507,0.301487296819687,1.84111618995667,0.0,164.259201049805,0.0414062514901161,6.0,2.0,1.14418661594391,-410.980224609375,8.69950199127197,6.0,0.0456435456871986,-38.6643981933594,0.156761556863785,7.0288348197937,3.5508143901825,0.329530596733093,0.0,5.58913707733154,0.0775065571069717,155.154037475586,13.7805948257446,0.200000002980232,3.85256600379944,88.6892013549805,0.5,1.0,96.3000030517578,3.2093026638031,0.118500828742981,2.34076189994812,396.0,0.185263007879257,284.545593261719,7.99757719039917,0.0,3.49456715583801,1.45734167098999,711.939514160156,0.264148861169815,0.19245009124279,0.92769855260849,16.0113468170166,0.383276641368866,0.0,-0.660906434059143,1.46465218067169,0.594116032123566,2104.07006835938,0.750493347644806,-0.0621770769357681,0.200000002980232,2.0,0.360350370407104,87.2165,0.550636649131775,6.0,30.0068016052246,16.0066509246826,30.1552925109863,0.037037037037037,1.0,46.0,0.0,-0.392358839511871,45.8666915893555,4.8036847114563,50.0,2.23220276832581,2.67000007629395,55.0207138061523,19.7530864197531,0.0,11.9884386062622,53.9104270935059,7.935,2.0,2.11449432373047,0.403474777936935,0.0,3.70408163265306,0.0,4.0,10.8681240081787,0.0,6.79064464569092,0.117851130664349,10.0932712554932,17.0301761627197,0.97556185722351,0.257667720317841,2.0,7.70803689956665,5.0,7.0,131.346755981445,0.0,5.21671295166016,0.249506652355194,293.324890136719,1.0,3.9629693031311,1555.86596679688,457.584106445312,3.0,2.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.144337564706802,115.571403503418,21.1573181152344,0.370724767446518,7.15014934539795,10.5542964935303,0.400000005960464,2.0,6.21807479858398,,10.3636560440063,0.169270530343056,0.0,40.1295890808105,359.315521240234,0.0,0.167420729994774,0.089199997484684,0.0,0.0,3.23502898216248,-18.7287216186523,32.67,0.0,0.124555848538876,-3.80982995033264,0.501999974250793,0.0,0.0,2.0,0.0660639554262161,0.8676,6.125,0.134219765663147,-0.0370451211929321,17.136344909668,0.0,0.492799282073975,0.376152127981186,3.11111116409302,0.0262137614190578,0.0,104.067997932434,0.0,0.0,0.0,1.79999995231628,-0.0205103885382414,0.0,0.0527046285569668,0.594861328601837,-0.00529392994940281,0.492799282073975,0.689177334308624,0.0235702265053988,0.321643203496933,0.0,111.68342590332,0.0293733384460211,3.0,1.0,0.100000001490116,-52.1233291625977,2.66485953330994,3.0,0.0,-10.6030206680298,0.340375989675522,1.75435984134674,1.89484667778015,0.0,0.0,1.15217506885529,0.00795663986355066,0.0,4.52715253829956,0.0,0.703065752983093,31.3117008209229,0.666666686534882,1.0,32.6699981689453,0.0,0.125258550047874,0.425709664821625,60.0,0.0854215323925018,88.9780654907227,2.02467250823975,0.0,0.0,0.0743570029735565,41.5265998840332,0.310822695493698,0.0,0.0192450098693371,3.79232287406921,0.102062076330185,0.0,-0.145062834024429,1.37305247783661,0.0721687823534012,200.029998779297,1.0,-0.0295089390128851,0.0,0.0,0.0997780188918114,28.9052,0.449323922395706,3.0,9.49444484710693,15.9949169158936,9.24582481384277,0.125,1.0,7.0,0.0,-0.158929213881493,10.218207359314,1.91475605964661,16.0,0.607633352279663,1.67999994754791,8.16273975372314,6.125,1.0,11.8999996185303,3.83036923408508,3.11111111111111,2.0,0.20412415266037,0.553003787994385,1.0,1.8,3.46371960639954,1.0,2.91228413581848,0.0,6.08364343643188,0.0,2.30209517478943,0.0,0.0,0.418551534414291,0.0,1.59538793563843,3.0,1.0,13.0763788223267,,1.10517168045044,0.0,135.948684692383,1.0,0.348461717367172,167.694732666016,247.632110595703,1.0,0.0
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.7287585735321,542.359069824219,42.7673988342285,0.419225573539734,9.79938983917236,18.3384113311768,0.461538463830948,8.0,55.9734497070312,0.0,23.7945194244385,1.43263149261475,0.0,129.704055786133,549.882019042969,0.0,1.59116077423096,2.78870010375977,12.0,4.0,4.57387161254883,-190.687316894531,35.53,1.0,1.47534155845642,-14.3907918930054,2.96399998664856,0.0,0.0,2.0,0.454747587442398,4.3374,17.3553714752197,0.0844996646046638,-0.245654344558716,45.841480255127,0.0,4.12805366516113,0.953983008861542,7.51300716400146,-0.0653489530086517,2.45254445075989,287.636992454529,0.0,0.0,1.0,4.73338222503662,0.163060948252678,0.81649661064148,0.0555555559694767,5.11439657211304,-0.078241765499115,5.82603883743286,0.62623804807663,0.0706150457262993,0.920677840709686,0.0,220.178207397461,0.031130239367485,3.0,1.0,1.12360525131226,-323.699920654297,6.93442583084106,3.0,0.102062076330185,-24.4289875030518,0.223976761102676,5.57166004180908,2.31457352638245,0.103465132415295,8.0,3.33383083343506,7.77684783935547,39.2047348022461,17.6151885986328,0.94494080543518,2.06583952903748,90.8908004760742,0.857142865657806,5.0,35.5299987792969,3.53533577919006,0.199655324220657,1.28309404850006,426.0,0.338077902793884,217.319107055664,13.8121376037598,0.0,2.88494110107422,0.685382962226868,319.496551513672,0.37376195192337,0.0,0.392142742872238,10.8029146194458,0.16666667163372,0.0,-0.549494504928589,1.29557704925537,0.23848395049572,1101.0400390625,0.933448255062103,-0.0414692535996437,0.333333343267441,3.0,0.293601423501968,83.611,0.537234485149384,0.0,31.0361614227295,34.9688529968262,25.6121978759766,0.227272727272727,0.0,31.0,0.0,-0.329419136047363,38.0025863647461,1.21193480491638,38.0,1.4884774684906,2.89000010490417,38.7770576477051,17.3553719008264,0.0,11.8500003814697,28.2801055908203,7.51300728407908,10.0,2.08073353767395,0.339116960763931,0.0,4.73338203067933,0.0376733429729939,0.0,9.30275917053223,0.0,9.90748405456543,0.20412415266037,7.37979888916016,14.4015293121338,0.576132595539093,0.13139645755291,3.0,5.11881542205811,13.0,2.0,121.17407989502,1.0,3.89253330230713,0.0665517225861549,148.730316162109,5.0,2.48553776741028,866.059020996094,368.908508300781,0.0,2.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.319035589694977,246.720916748047,50.2211074829102,0.199850246310234,8.39600563049316,22.9378852844238,0.5,4.0,10.2466516494751,0.0,8.61044883728027,0.260300755500793,0.0,44.3050193786621,260.862152099609,0.0,0.250304788351059,-1.70729994773865,6.0,1.0,4.60374212265015,-46.9028053283691,68.01,3.0,0.180872112512589,-9.74334144592285,-1.71599996089935,0.0,0.0,0.0,0.230345711112022,-0.3149,8.10000038146973,0.040180429816246,-0.109142914414406,19.3295516967773,0.0,1.08925569057465,0.754344582557678,4.0,0.0139139862731099,1.0,130.085997581482,0.0,0.0,1.0,2.28571438789368,0.0307378731667995,0.0,0.0248451996594667,1.33925569057465,-0.128197506070137,1.37377345561981,0.65260112285614,0.0124225998297334,0.690865874290466,0.0,124.062538146973,0.0642304793000221,4.0,1.0,0.134364366531372,-131.336853027344,2.75321388244629,4.0,0.0,-27.2832221984863,0.258414387702942,1.70935046672821,1.53290414810181,0.0170103460550308,4.0,1.07360363006592,2.91487336158752,96.2562713623047,7.20184755325317,0.0,0.586622178554535,38.8917999267578,1.0,2.0,68.0100021362305,0.0,0.230724766850471,0.307913690805435,90.0,0.310228139162064,83.2285461425781,5.37957000732422,0.0,0.0,0.0854465588927269,88.1085815429688,0.34739887714386,0.0,0.034988209605217,8.19154167175293,0.102062076330185,1.0,-0.367768347263336,1.20758390426636,0.0589255653321743,199.039993286133,0.730463981628418,-0.0763982459902763,0.0,0.0,0.244296982884407,35.8906,0.563698053359985,0.0,11.8544330596924,15.9949178695679,11.1906356811523,0.2,0.0,11.0,0.200000002980232,-0.27377125620842,13.5502986907959,10.1559009552002,17.0,0.289373338222504,1.67999994754791,12.8823909759521,8.1,0.0,11.8500003814697,8.49511051177979,4.0,2.0,0.402368932962418,0.444035589694977,0.0,2.28571428571429,0.943277776241302,0.0,3.78362226486206,1.0,3.30192732810974,0.0,3.09851837158203,4.29827976226807,0.117851130664349,0.212848737835884,0.0,2.03653573989868,10.0,4.0,19.8347778320312,0.0,1.41711032390594,0.269536018371582,108.99333190918,2.0,0.569035589694977,378.057769775391,233.055877685547,1.0,0.0
+InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,6.47599363327026,2303.66918945312,72.4279937744141,0.425004780292511,12.9863328933716,31.889518737793,0.5,4.0,308.484436035156,0.0,64.8066940307617,4.08025169372559,0.0,311.461639404297,946.935607910156,0.300000011920929,4.78781795501709,1.36240005493164,24.0,8.0,6.05090713500977,-1069.38110351562,140.65,0.0,5.29584264755249,-39.996639251709,2.83800005912781,2.0,2.0,6.0,0.712259769439697,8.3504,41.1694107055664,0.0447575189173222,-0.432945042848587,110.557304382324,0.0,9.18268394470215,0.891150176525116,18.5562133789062,0.0794775411486626,9.47722816467285,670.577987670898,1.77920365333557,0.0,3.0,11.2753019332886,0.011536018922925,0.0,0.138888895511627,12.594898223877,0.0198524110019207,16.6603031158447,0.680042445659637,0.173610210418701,2.33487701416016,0.0,315.680999755859,0.0323215276002884,6.0,4.0,2.27172470092773,-1083.86804199219,18.5167102813721,8.0,0.0646305605769157,-40.5384750366211,0.109853610396385,14.4509553909302,12.6333599090576,0.408600777387619,16.0,9.95927715301514,1.8561338186264,39.6984329223633,34.5568962097168,0.622772395610809,6.76047611236572,216.395294189453,1.0,12.0,134.990005493164,11.5299348831177,0.0858671367168427,4.67465209960938,1794.0,0.192245796322823,661.985107421875,20.3768558502197,0.0,5.55773210525513,2.75729990005493,2272.87841796875,0.319957554340363,0.0,1.93922328948975,31.463285446167,0.416666656732559,0.0,-1.09855127334595,1.38358116149902,0.489859610795975,6766.10986328125,0.959763765335083,-0.0410876497626305,0.0,2.0,0.296151638031006,196.6482,0.438634812831879,4.0,67.9822845458984,31.9730758666992,74.1736373901367,0.222222222222222,2.0,83.0,0.0,-0.406542360782623,92.9803619384766,0.737683892250061,92.0,1.5466810464859,4.53999996185303,95.3260955810547,41.1694101508916,0.0,11.9932041168213,93.827537536621,18.5562130177515,25.0,5.20675182342529,0.519941627979279,0.0,11.2753019575177,0.135239452123642,0.0,22.8451671600342,0.0,0.0,0.577350258827209,17.6946544647217,47.9925193786621,1.36602544784546,0.365581423044205,4.0,14.1782999038696,22.0,8.0,741.200622558594,0.0,11.7683525085449,0.0402362272143364,355.272033691406,12.0,7.80030679702759,3387.537109375,670.953063964844,0.0,0.0
+InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,3.1780207157135,,,,10.8356876373291,,0.333333343267441,2.0,,0.0,35.3561744689941,3.07863640785217,3.0,,,0.0,4.12084150314331,-0.875400006771088,0.0,0.0,4.8781156539917,,122.49,2.0,4.18836498260498,,-1.13999998569489,2.0,0.0,6.0,0.901853799819946,0.136600000000001,20.7270412445068,,-0.393336892127991,55.0638236999512,0.0,7.20385980606079,,7.78799343109131,-0.050428744405508,7.17539262771606,342.197991371155,1.77613854408264,0.127240225672722,4.0,3.6800000667572,-0.00929171871393919,2.34654211997986,0.277311682701111,11.11021900177,0.0454824157059193,12.7608585357666,,0.393492609262466,,0.0,,,7.0,3.0,1.38454484939575,,8.88207626342773,7.0,0.0983481705188751,,,7.39244318008423,,0.372563749551773,0.0,5.86852264404297,0.766325175762177,,,0.200000002980232,4.0781135559082,86.7670974731445,0.5,1.0,110.129997253418,3.2093026638031,,2.52015900611877,417.0,,,,0.0,3.49456715583801,1.52538549900055,,,0.16666667163372,0.991134285926819,,0.498593986034393,0.0,,,0.846446871757507,2159.080078125,,,0.200000002980232,2.0,0.296488493680954,89.6208,,6.0,31.781270980835,16.0009498596191,31.7087574005127,0.0357142857142857,0.0,50.0,0.0,-0.39264789223671,49.8629684448242,,51.0,,2.55999994277954,60.3490829467773,20.7270408163265,0.0,11.9943132400513,57.0169906616211,7.78799351000541,2.0,2.73552751541138,,0.0,3.68,,4.0,11.6331567764282,0.0,6.79064464569092,0.262188702821732,10.6367406845093,17.0301761627197,1.089315533638,,2.0,8.13015460968018,5.0,6.0,,0.0,5.64428043365479,,,1.0,4.1104941368103,,,3.0,2.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,5.03883171081543,1123.37731933594,135.045639038086,0.262448966503143,13.359169960022,49.4396171569824,0.5,3.0,124.144157409668,0.0,36.3508987426758,2.99742436408997,0.0,423.434875488281,586.132568359375,0.0,3.97837042808533,-0.880400002002716,17.0,6.0,5.59167242050171,-1313.41052246094,238.2,0.0,5.30965948104858,-73.3241424560547,-1.82099997997284,3.0,3.0,0.0,0.790047883987427,4.2066,28.0193901062012,0.0772046446800232,-0.361113160848618,63.4551010131836,0.0,8.33922290802002,0.896371245384216,10.2849998474121,0.0241222865879536,13.0609722137451,524.424993515015,6.50976037979126,0.0,2.0,6.02770090103149,0.112716481089592,0.0,0.0902777761220932,12.3828163146973,-0.013617554679513,18.9936370849609,0.422833263874054,0.179156795144081,1.31154429912567,0.0,494.360748291016,0.0577208139002323,9.0,7.0,1.75760328769684,-1533.40832519531,11.7927474975586,12.0,0.0969458445906639,-85.6060180664062,0.0923783257603645,9.59864616394043,4.93316888809204,0.36704757809639,8.0,6.48953294754028,0.775104165077209,270.397613525391,23.7722911834717,0.0,4.6714391708374,133.229995727539,1.0,5.0,229.710006713867,0.0,0.0952768325805664,3.52950191497803,832.0,0.286458313465118,310.209045410156,17.003791809082,0.0,0.0,2.13690209388733,962.20654296875,0.577166736125946,0.0,1.22671616077423,42.3465270996094,0.25,1.0,-1.79025602340698,1.27730786800385,0.534966230392456,1514.15002441406,0.684310436248779,-0.0999451279640198,0.0,0.0,0.315462589263916,118.6129,0.552512288093567,0.0,61.8479270935059,31.9743843078613,67.0414047241211,0.131578947368421,0.0,64.0,1.0,-0.302054882049561,81.6390533447266,4.43821001052856,49.0,1.83533120155334,2.00999999046326,86.2154388427734,28.0193905817175,0.0,11.9989995956421,97.7815780639648,10.285,16.0,5.5665111541748,0.462346643209457,1.0,6.02770083102493,0.0383130870759487,0.0,17.562255859375,0.0,9.63172817230225,0.866025388240814,12.5186796188354,25.0386791229248,1.54825413227081,0.207517594099045,0.0,10.4897203445435,35.0,12.0,301.868743896484,0.0,9.35740375518799,0.315689533948898,-132.191284179688,5.0,7.13823366165161,2656.78564453125,362.16943359375,0.0,0.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.333333343267441,146.960556030273,29.4686241149902,0.205819115042686,8.1713809967041,13.6520900726318,0.400000005960464,0.0,9.16506958007812,0.0,10.6616563796997,0.314661234617233,1.0,32.8399047851562,286.872863769531,0.0,0.331264495849609,1.01489996910095,6.0,1.0,5.11977910995483,-22.396842956543,12.53,0.0,0.273924201726913,-5.03867053985596,1.00499999523163,0.0,0.0,1.0,0.17878982424736,1.7579,5.76000022888184,0.0565185844898224,-0.0882934257388115,20.216344833374,0.0833333358168602,0.70710676908493,0.870695114135742,2.31952667236328,-0.00176034099422395,1.0,112.086997032166,0.0,0.0,0.0,1.27999997138977,0.000579445681069046,0.0,0.087630569934845,0.916666686534882,7.68957906984724e-05,0.942809045314789,0.676411867141724,0.0826685503125191,0.461313456296921,0.0,103.085418701172,0.0428543090820312,1.0,0.0,0.179558381438255,-70.3043365478516,3.13198447227478,1.0,0.0,-15.8165340423584,0.538754999637604,2.23265886306763,1.55109667778015,0.0277777779847383,5.0,1.3380241394043,1.03002202510834,31.6969757080078,6.4097146987915,0.0,0.860139191150665,39.464900970459,0.666666686534882,1.0,12.5299997329712,0.0,0.156108051538467,0.491639584302902,79.0,0.276117414236069,68.6468353271484,4.49634981155396,0.16666667163372,0.0,0.172737121582031,46.8172035217285,0.323588132858276,0.0,0.0783464834094048,4.34914398193359,0.268728733062744,0.0,-0.220687374472618,1.19293653964996,0.294627815485001,252.009994506836,0.900502264499664,-0.0496485605835915,0.0,0.0,0.106728918850422,35.135,0.56175422668457,1.0,9.77446937561035,15.9974184036255,10.6641836166382,0.1,0.0,9.0,0.0,-0.388844400644302,10.3320922851562,17.076904296875,17.0,0.362268000841141,2.23000001907349,9.66418361663818,5.76,0.0,11.9967775344849,5.66418409347534,2.31952662721893,5.0,0.333333343267441,0.425363212823868,0.0,0.996539792387543,0.324019610881805,1.0,3.73552012443542,0.0,6.94562911987305,0.0,2.64982986450195,6.08555364608765,0.0833333358168602,0.24199153482914,0.0,2.07697582244873,6.0,1.0,18.1013412475586,0.0,1.44570577144623,0.099497728049755,112.39900970459,1.0,0.589255630970001,217.264892578125,215.484420776367,1.0,1.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.670489072799683,505.418731689453,37.0621948242188,0.310169696807861,9.27312564849854,17.1325626373291,0.5,4.0,38.0818176269531,0.0,22.5313129425049,0.485017627477646,2.0,69.1718826293945,451.216918945312,0.0,0.697168111801147,0.658900022506714,6.0,0.0,5.2450704574585,-100.438484191895,69.19,0.0,0.655602872371674,-9.75389575958252,2.18400001525879,0.0,0.0,4.0,0.360783010721207,0.6209,12.0714282989502,0.0649163872003555,-0.337742358446121,32.4286880493164,0.0,1.30262875556946,0.866917252540588,5.77777767181396,0.359437346458435,2.38110160827637,201.575996398926,0.0,0.0,2.0,4.3878116607666,-0.39618182182312,0.0,0.0180421955883503,2.45553708076477,0.28693875670433,2.7310836315155,0.711216747760773,0.0365953594446182,1.03269612789154,0.0,141.335342407227,0.0350060872733593,3.0,0.0,0.533665716648102,-205.220794677734,5.11545133590698,3.0,0.0,-19.9296340942383,0.18077327311039,3.60706901550293,3.68029594421387,0.0,0.0,1.68543088436127,0.434149205684662,38.1998023986816,12.3230400085449,0.595275402069092,1.23819923400879,54.185001373291,1.0,2.0,,0.819827675819397,0.120288386940956,0.682373344898224,166.0,0.227323979139328,170.356842041016,7.84277629852295,0.0,3.46729731559753,0.463609933853149,247.360382080078,0.288783252239227,0.0,0.144208952784538,8.3849630355835,0.0680413842201233,3.0,-0.419317096471786,1.26200640201569,0.164266422390938,718.059997558594,0.921948313713074,-0.0407211966812611,0.0,2.0,0.209974110126495,54.7514,0.554278910160065,1.0,23.5126934051514,34.9693794250488,17.6135902404785,0.142857142857143,0.0,16.0,4.0612621307373,-0.262828797101974,25.9030170440674,2.13500928878784,30.0,0.799967169761658,1.67999994754791,21.7315120697021,12.0714285714286,0.0,11.9985437393188,25.4038944244385,5.77777777777778,0.0,1.10517168045044,0.397557854652405,2.0,4.38781163434903,0.0,1.0,5.96255350112915,0.0,0.0,0.0,3.63973236083984,1.07456994056702,0.0,0.29865163564682,3.0,3.40121817588806,7.0,5.0,73.4949035644531,1.0,2.16166663169861,0.0780516937375069,206.746017456055,2.0,1.70418262481689,710.639526367188,348.081359863281,1.0,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0555555559694767,382.407073974609,80.2074127197266,0.52447098493576,8.9259614944458,21.6681652069092,0.428571432828903,12.0,12.0184459686279,0.0,15.6984844207764,1.00509333610535,4.0,106.140403747559,280.836059570312,0.0,1.10625565052032,-0.241999998688698,0.0,0.0,5.58353137969971,-194.413070678711,80.92,0.0,1.08679091930389,-26.1374988555908,-0.272000014781952,4.0,0.0,2.0,0.443036794662476,-0.7802,12.0,0.153822928667068,-0.026647724211216,27.8695163726807,0.0,2.47916269302368,0.721703469753265,5.61224508285522,-0.243061184883118,3.96540641784668,295.869995117188,1.66881787776947,0.0,0.0,3.515625,0.00106764759402722,0.0,0.0,2.86081576347351,0.00247908150777221,3.16954231262207,0.467589050531387,0.0,0.856463849544525,0.0,237.718978881836,0.0485294386744499,4.0,0.0,0.382951110601425,-435.420196533203,5.6267523765564,4.0,0.0,-58.539249420166,0.212026298046112,3.71944761276245,1.38870048522949,0.0766553282737732,0.0,2.78131771087646,0.0585639998316765,165.659225463867,6.77882194519043,0.0,1.40377366542816,50.472599029541,0.75,5.0,80.9199981689453,0.0,0.114851489663124,0.695703029632568,114.0,0.230988785624504,93.2176361083984,4.34738302230835,0.0,0.0,0.35623100399971,170.742950439453,0.532410979270935,0.0,0.214285716414452,9.67473411560059,0.0,0.0,-0.975195467472076,1.48857665061951,0.0,397.059997558594,0.628978788852692,-0.131108328700066,0.0,6.0,0.11297070235014,51.6152,0.528482139110565,2.0,101.614059448242,78.91943359375,23.6337184906006,0.454545454545455,0.0,16.0,0.0,-0.389359951019287,27.9620876312256,6.10468912124634,24.0,1.04273819923401,1.46000003814697,47.3452606201172,12.0,0.0,11.9988508224487,41.906608581543,5.61224489795918,0.0,0.856304705142975,0.435623586177826,0.0,3.515625,1.27799737453461,4.0,4.48929786682129,0.0,0.200000002980232,0.0,3.91238260269165,3.61440801620483,0.383276641368866,0.204858690500259,0.0,1.7799928188324,0.0,4.0,25.0925006866455,0.0,0.753101885318756,0.371021211147308,-28.9426746368408,5.0,0.268245965242386,817.827270507812,208.776306152344,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.117851130664349,174.434524536133,37.6082611083984,0.117646485567093,7.40144920349121,15.8795013427734,0.5,2.0,8.8430757522583,,10.6616563796997,0.232675105333328,0.0,39.9805335998535,254.719192504883,0.0,0.208409935235977,0.341699987649918,6.0,2.0,4.66280746459961,-33.044261932373,29.46,0.0,0.169471442699432,-7.20554876327515,0.975000023841858,,0.0,0.0,0.205934926867485,1.4008,7.11111116409302,0.0136691089719534,-0.100861392915249,19.2583446502686,0.0,0.901047587394714,0.815545678138733,3.23966932296753,0.0023791769053787,0.333333343267441,116.074996948242,0.0,0.0,0.0,2.0,-0.00613918621093035,0.200000002980232,0.0277777779847383,0.937443673610687,-0.0500536113977432,1.06903564929962,0.636433184146881,0.0237628296017647,0.526017606258392,,120.563659667969,0.047885574400425,2.0,,0.142576977610588,-99.6469268798828,2.65734648704529,2.0,0.0,-21.7287578582764,0.436047166585922,1.69802534580231,1.56190598011017,0.0,4.0,1.0724231004715,0.116758890450001,76.8942794799805,6.90631151199341,0.0,0.58222097158432,39.2047996520996,1.0,1.0,29.4599990844727,1.15470051765442,0.263501137495041,0.347453951835632,77.0,0.320130944252014,69.9869537353516,5.25000238418579,0.0,0.63245552778244,0.117238402366638,57.8448371887207,0.363566845655441,0.0,0.0226804614067078,5.26585674285889,0.0833333358168602,,-0.300491183996201,1.06293475627899,0.142258897423744,217.020004272461,0.768120765686035,-0.0655243545770645,0.0,0.0,0.120789863169193,34.6588,0.5249342918396,0.0,10.5489377975464,15.9959182739258,9.99627590179443,0.111111111111111,,9.0,0.0,-0.360495567321777,12.3283681869507,16.2056560516357,17.0,0.0944031327962875,2.00999999046326,10.3283681869507,7.11111111111111,0.0,11.8500003814697,4.66418409347534,3.2396694214876,6.0,0.492799282073975,0.420354038476944,,2.0,5.6135048866272,0.0,3.53414583206177,,3.30192732810974,0.0,2.7127788066864,5.65685415267944,0.0,0.226156309247017,1.0,1.73736357688904,8.0,0.0,16.523494720459,,1.37377345561981,0.231879234313965,90.4861450195312,1.0,0.686886727809906,274.081451416016,211.0498046875,0.0,
+InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,1.71453738212585,504.652740478516,67.481819152832,0.278934627771378,12.1781301498413,32.380241394043,0.444444447755814,7.0,41.5341606140137,0.0,15.4544839859009,1.21979415416718,0.0,159.944061279297,499.724182128906,0.0,1.64333522319794,3.7335000038147,12.0,3.0,4.82572317123413,-263.005615234375,53.31,0.0,1.78433132171631,-20.4223766326904,3.01500010490417,1.0,0.0,0.0,0.283767193555832,3.7262,16.3718814849854,0.152728706598282,-0.234181568026543,41.0455169677734,0.0,3.31168484687805,0.618129670619965,7.31985712051392,0.137000605463982,1.75078201293945,273.633993148804,0.0,0.0,1.0,3.81440448760986,-0.0358856171369553,0.5,0.0598527938127518,5.94178485870361,0.00192019098903984,8.12590408325195,0.527492344379425,0.0614234358072281,0.867387175559998,0.0,274.908721923828,0.0556545257568359,3.0,0.0,0.616885542869568,-452.048858642578,6.21952772140503,3.0,0.0255155190825462,-35.1015777587891,0.198138728737831,4.54209280014038,3.79916429519653,0.109708048403263,9.0,3.13607048988342,13.939022064209,82.0837478637695,11.7946586608887,0.0,2.10910487174988,84.0824966430664,0.800000011920929,4.0,53.310001373291,2.52216148376465,0.168767645955086,1.41550195217133,284.0,0.143871799111366,178.556396484375,6.19411087036133,0.0,1.0433896780014,0.714063823223114,293.610961914062,0.472507685422897,0.0,0.390917837619781,18.8390827178955,0.185395404696465,0.0,-0.776972651481628,1.23739147186279,0.176031038165092,709.039978027344,0.858916103839874,-0.060331903398037,0.0,3.0,0.277588784694672,78.9475,0.443415850400925,0.0,29.6216793060303,34.9688529968262,24.1141986846924,0.19047619047619,0.0,32.0,0.0,-0.325897186994553,35.7811508178711,6.4101824760437,32.0,1.80138278007507,2.77999997138977,38.0622100830078,16.3718820861678,0.0,11.8500003814697,38.7749366760254,7.31985731272295,10.0,1.50997591018677,0.515040934085846,0.0,3.81440443213296,1.14111566543579,0.0,8.4764175415039,0.0,13.8074445724487,0.0833333358168602,6.69366836547852,13.2383785247803,0.380039840936661,0.322108894586563,0.0,5.66093254089355,6.0,3.0,95.7197647094727,1.0,4.58608055114746,0.141083925962448,31.9904937744141,4.0,2.56053900718689,956.701599121094,306.899200439453,0.0,1.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,62.0184898376465,19.8722038269043,0.333332747220993,7.406005859375,7.76459360122681,0.333333343267441,5.0,3.93674826622009,0.0,8.07244873046875,0.327326834201813,0.0,43.153881072998,344.598419189453,0.0,0.0,1.8507000207901,0.0,0.0,5.41268491744995,-12.2001705169678,0.0,1.0,0.0,-4.17226314544678,1.71300005912781,0.0,0.0,2.0,0.0280767232179642,2.1489,5.0,0.0698222741484642,-0.0164020527154207,13.8875513076782,0.0,0.40824830532074,0.755682706832886,2.25,0.00947097409516573,0.0,83.496997833252,0.0,0.0,1.0,4.0,-0.00710728205740452,0.0,0.0,0.0,0.0,0.0,0.636592984199524,0.0,0.179973229765892,0.0,125.229476928711,0.022532295435667,0.0,0.0,0.288675129413605,-35.4040222167969,1.94332885742188,0.0,0.0,-12.1076097488403,0.491586685180664,1.40467715263367,1.6008392572403,0.0,0.0,0.654653668403625,3.42509055137634,0.0,3.75107359886169,0.5,0.0,24.7329006195068,0.5,0.0,0.0,1.0,0.290856301784515,0.0,19.0,0.127557083964348,75.5941925048828,1.88832592964172,0.0,2.0,0.0,21.3714733123779,0.363407015800476,0.0,0.0,2.67566657066345,0.0,0.0,-0.102739945054054,1.40470170974731,0.0,101.01000213623,1.0,-0.035135418176651,0.0,3.0,0.0883190557360649,25.284,0.548615276813507,0.0,12.7127532958984,34.9693794250488,5.95173740386963,0.0,0.0,2.0,0.0,-0.192226141691208,5.95173740386963,34.1819496154785,12.0,0.261908501386642,1.78999996185303,5.90347480773926,5.0,0.0,11.9985990524292,0.0,2.25,0.0,0.40824830532074,0.522753715515137,0.0,4.0,7.47026538848877,0.0,1.80209517478943,0.0,0.0,0.0,0.81649661064148,1.0,0.0,0.426768273115158,2.0,0.0,2.0,0.0,8.47954654693604,1.0,0.0,0.0,94.1394577026367,0.0,0.0,97.4225158691406,219.368942260742,0.0,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.144337564706802,213.668502807617,16.6500625610352,0.388100743293762,7.83963680267334,9.99736881256104,0.5,11.0,21.7628211975098,0.0,21.295726776123,0.182246178388596,0.0,23.9793910980225,408.814025878906,0.0,0.207735031843185,-1.13999998569489,0.0,0.0,3.38467359542847,-14.6323661804199,32.67,0.0,0.211535513401031,-2.71971440315247,2.42499995231628,0.0,0.0,4.0,0.0583857148885727,2.57,11.0,0.0916910916566849,-0.0322742648422718,29.0842742919922,0.0,0.492799282073975,0.672103881835938,8.10000038146973,0.0289574041962624,0.0,140.10099697113,0.0,0.0,0.0,6.40000009536743,-0.0211941730231047,0.0,0.0,0.594861328601837,-0.00434306636452675,0.55258584022522,0.856521606445312,0.0,0.52265453338623,0.0,58.6559906005859,0.0244545638561249,3.0,1.0,0.100000001490116,-35.7922325134277,4.42924308776855,3.0,0.0,-6.65269374847412,0.266992032527924,2.74241948127747,2.39923572540283,0.0,0.0,1.65503239631653,1.29960000514984,0.0,9.3131217956543,0.125,0.874708950519562,41.5252990722656,1.0,7.0,32.6699981689453,3.65134453773499,0.0736788734793663,0.580877065658569,116.0,0.238017529249191,143.149505615234,6.05995559692383,0.0,0.0,0.271750599145889,87.3506774902344,0.14347842335701,0.0,0.111803397536278,4.08706426620483,0.0,0.0,-0.0875513851642609,1.52431237697601,0.0,674.030029296875,1.0,-0.0162731558084488,0.0,4.0,0.173747673630714,47.184,0.584796488285065,6.0,12.4944448471069,16.0168170928955,11.2458248138428,0.7,1.0,10.0,0.0,-0.275211304426193,11.218207359314,0.841401398181915,29.0,0.853930294513702,2.00999999046326,11.3289251327515,11.0,1.0,11.9989995956421,10.3289251327515,8.1,0.0,0.20412415266037,0.551415205001831,1.0,6.4,1.35446989536285,4.0,3.55873084068298,0.0,6.12046384811401,0.0,2.509202003479,0.0,0.0,0.257618874311447,2.0,1.53818440437317,3.0,1.0,43.4914588928223,,1.07014954090118,0.0,291.502044677734,7.0,0.564968049526215,249.460739135742,350.158020019531,0.0,0.0
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,363.090423583984,67.2624435424805,0.375831097364426,5.57821321487427,30.836296081543,0.5,7.0,7.31632232666016,0.0,12.8480701446533,0.0,0.0,37.6253318786621,231.836288452148,0.0,0.0,-1.02830004692078,0.0,0.0,3.68357276916504,-43.7483825683594,49.69,0.0,0.0,-14.7577486038208,-1.39800000190735,2.0,0.0,4.0,0.371823161840439,-1.0124,7.0,0.0728366300463676,-0.141223073005676,16.1139297485352,0.0,0.0,0.780843913555145,6.0,-0.195368334650993,0.0,96.040997505188,0.16666667163372,0.0,0.0,6.0,0.228310003876686,0.666666686534882,0.0,0.0,-0.0316665060818195,0.0,0.770772576332092,0.0,0.896206140518188,0.0,92.8695755004883,0.0761123821139336,3.0,0.0,0.0,-107.982940673828,2.209805727005,3.0,0.0,-36.4261474609375,0.338318467140198,1.05958604812622,0.874646365642548,0.0,0.0,0.471249312162399,1.05740094184875,173.30534362793,6.47452116012573,0.0,0.231161519885063,25.5970993041992,1.0,4.0,49.689998626709,0.0,0.180464118719101,0.0912870913743973,54.0,0.344054639339447,126.514404296875,5.12829256057739,0.0,0.0,0.020412415266037,147.103042602539,0.229227438569069,0.0,0.0,12.4930667877197,0.0,0.0,-0.266531318426132,1.41031289100647,0.0,214.029998779297,0.57223516702652,-0.089909665286541,0.0,2.0,0.0921628996729851,24.9906,0.567366778850555,4.0,9.32340717315674,15.9987010955811,7.32836771011353,0.666666666666667,0.0,4.0,0.0,-0.41834557056427,6.32836771011353,11.9376726150513,17.0,0.471582323312759,1.57000005245209,5.54893827438354,7.0,0.0,11.9964618682861,3.66418385505676,6.0,0.0,0.0,0.467115014791489,0.0,6.0,6.53928232192993,0.0,2.06066012382507,0.0,2.94168281555176,0.0,1.20710682868958,0.0,0.0,0.135090500116348,0.0,0.676776707172394,0.0,3.0,15.906099319458,0.0,0.353553384542465,0.42776483297348,219.402481079102,4.0,0.176776692271233,471.073364257812,312.272064208984,0.0,1.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.532657027244568,234.551208496094,48.4565582275391,0.360117971897125,8.32169437408447,18.5080413818359,0.428571432828903,4.0,13.4553709030151,,11.158863067627,0.259400397539139,0.0,45.0244140625,220.19677734375,,0.290459334850311,0.321799993515015,6.0,2.0,4.69335746765137,-47.9521942138672,52.82,1.0,0.271665543317795,-10.4572849273682,0.61599999666214,,0.0,1.0,0.186470657587051,2.0001,9.09090900421143,0.0569176711142063,-0.090660572052002,22.7851371765137,0.0,1.05047678947449,0.922457575798035,4.13265323638916,0.0124858040362597,0.965489387512207,142.09299659729,0.142857149243355,0.0,1.0,3.26530623435974,-0.00854060240089893,0.0,0.0277777779847383,1.38447082042694,-0.0379810817539692,1.6854807138443,0.630715668201447,0.0248451996594667,0.671728909015656,,128.94499206543,0.0530049987137318,3.0,,0.249071195721626,-137.329833984375,3.21579432487488,3.0,0.0,-29.9485187530518,0.338392823934555,2.17541480064392,1.46714007854462,0.0,4.0,1.14061212539673,0.103555239737034,128.978591918945,8.48638343811035,0.0,0.71400249004364,45.7897987365723,0.75,1.0,52.8199996948242,0.894427180290222,0.205735564231873,0.431203037500381,115.0,0.327650487422943,76.8990325927734,6.53621816635132,0.0,1.14471423625946,0.141808107495308,81.8995056152344,0.369284301996231,0.0,0.0676819086074829,6.46255207061768,0.0833333358168602,,-0.393297582864761,1.34995627403259,0.142258897423744,290.029998779297,0.630619466304779,-0.085769273340702,0.0,2.0,0.137440055608749,43.5046,0.551906943321228,0.0,12.9089260101318,15.9959192276001,11.9965543746948,0.0909090909090909,,11.0,0.0,-0.360501110553741,16.0482978820801,11.8632001876831,20.0,0.483025163412094,2.00999999046326,12.3286466598511,9.09090909090909,,11.8500003814697,9.16246128082275,4.13265306122449,6.0,0.901047587394714,0.437931329011917,,3.26530612244898,4.37834310531616,0.0,4.75544691085815,,3.30192732810974,0.0,2.94016623497009,6.29469060897827,0.0,0.172881662845612,1.0,2.23148417472839,10.0,2.0,26.5737457275391,,1.74555850028992,0.369380563497543,91.2854080200195,1.0,0.788991153240204,371.881042480469,220.230392456055,0.0,
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.358304977416992,347.733978271484,52.1891822814941,0.367038369178772,8.6791467666626,17.4652786254883,0.428571432828903,13.0,19.5738945007324,0.0,16.4764842987061,0.634818494319916,2.0,68.1338500976562,309.384155273438,0.0,0.538956046104431,0.657999992370605,0.0,0.0,3.60582327842712,-94.4376907348633,85.49,0.0,0.381697088479996,-14.4118423461914,0.270999997854233,2.0,0.0,4.0,0.34562623500824,0.8494,13.0,0.0994089990854263,-0.202249526977539,26.4475154876709,0.0,1.82679963111877,0.809408783912659,6.45333337783813,0.104724012315273,0.965489387512207,197.536995887756,0.577757060527802,0.0,1.0,5.33333349227905,-0.127821713685989,0.0,0.0,2.51716542243958,0.0498066768050194,2.09006261825562,0.604468584060669,0.0,0.837830483913422,0.0,164.161743164062,0.0420808531343937,6.0,1.0,0.577800571918488,-227.53825378418,4.10362243652344,6.0,0.0,-34.7239036560059,0.2820063829422,3.1215512752533,1.25150907039642,0.077012374997139,0.0,1.31169557571411,0.432963997125626,105.656814575195,10.3111553192139,0.142857149243355,0.669717490673065,48.0792007446289,0.75,5.0,85.4899978637695,0.63245552778244,0.171884596347809,0.260017931461334,133.0,0.334412544965744,104.125152587891,8.03462505340576,0.0,2.18224716186523,0.118283443152905,144.323837280273,0.395531445741653,0.0,0.0835764557123184,7.24880599975586,0.0,0.0,-0.548230826854706,1.28077077865601,0.0,420.070007324219,0.745430409908295,-0.0836637988686562,0.0,3.0,0.238308697938919,49.5606,0.606174111366272,1.0,24.1161251068115,34.9693794250488,16.1941165924072,0.416666666666667,1.0,15.0,0.333333343267441,-0.390926271677017,22.7433204650879,8.5934066772461,25.0,1.02502167224884,1.35000002384186,22.8540382385254,13.0,1.41421353816986,11.9985628128052,25.4611034393311,6.45333333333333,0.0,1.11336660385132,0.307558238506317,2.0,5.33333333333333,0.16216616332531,1.0,5.26460075378418,0.0,0.0,0.0,3.25796985626221,1.5,0.232307806611061,0.121374286711216,2.0,2.34114027023315,6.0,4.0,40.1920585632324,1.0,0.959681570529938,0.254569619894028,86.7174606323242,5.0,0.426346361637115,575.272216796875,250.879211425781,0.0,0.0
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.840018510818481,345.174377441406,35.1003303527832,0.294235527515411,8.43958759307861,15.9656391143799,0.444444447755814,4.0,21.5283813476562,0.0,17.4476909637451,0.300014048814774,0.0,44.3457183837891,354.085021972656,0.0,0.388213247060776,0.636699974536896,6.0,2.0,4.70232963562012,-48.373291015625,41.82,1.0,0.347315818071365,-8.06748294830322,1.36000001430511,1.0,0.0,3.0,0.27417328953743,2.6932,11.0769233703613,0.0313366018235683,-0.143512085080147,28.9723091125488,0.0,1.07524120807648,0.842608034610748,5.671875,0.00628252327442169,0.965489387512207,166.114995956421,0.0,0.0,1.0,4.15224933624268,-0.00526176439598203,0.142857149243355,0.0277777779847383,1.62162148952484,-0.0343243405222893,1.81219387054443,0.750529944896698,0.0237628296017647,0.818694651126862,0.0,105.180465698242,0.0378677658736706,3.0,0.0,0.242576986551285,-114.733177185059,4.19209384918213,3.0,0.0,-19.1346893310547,0.319197446107864,2.58593082427979,1.23486649990082,0.0,4.0,1.43862783908844,0.40538689494133,67.5305404663086,14.1742191314697,0.111111111938953,0.970399975776672,55.1216011047363,0.800000011920929,3.0,41.8199996948242,2.45063710212708,0.200870364904404,0.568886876106262,171.0,0.411157101392746,133.413955688477,12.4951810836792,0.0,1.61887037754059,0.235598087310791,145.530883789062,0.249470084905624,0.0,0.141670480370522,6.73136186599731,0.0833333358168602,0.0,-0.272127479314804,1.21941387653351,0.117851130664349,520.030029296875,0.839829087257385,-0.0453842133283615,0.0,2.0,0.161129385232925,53.0088,0.539439141750336,1.0,14.9089260101318,15.9982614517212,14.3286466598511,0.230769230769231,0.0,14.0,0.0,-0.371988624334335,18.3803901672363,9.68125534057617,26.0,0.444171845912933,2.23000001907349,15.3286466598511,11.0769230769231,0.0,11.9962491989136,13.1624612808228,5.671875,6.0,0.81649661064148,0.385739237070084,1.0,4.1522491349481,2.47512078285217,0.0,5.30497550964355,0.0,4.25141477584839,0.0,3.46798777580261,6.74402570724487,0.0,0.0871206000447273,2.0,2.83077645301819,10.0,2.0,42.5561180114746,0.0,2.06282901763916,0.160170897841454,211.254623413086,3.0,1.10268676280975,459.907562255859,316.435089111328,0.0,1.0
+InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,1.62857556343079,497.441741943359,60.1937599182129,0.379419028759003,12.3654870986938,14.847204208374,0.444444447755814,2.0,41.9721984863281,0.0,29.5117263793945,2.53184008598328,2.0,147.807983398438,401.361328125,0.0,3.68189668655396,0.30579999089241,6.0,3.0,4.62834453582764,-244.937408447266,85.89,1.0,4.62019157409668,-25.521411895752,1.42700004577637,1.0,1.0,4.0,0.429036676883698,2.3888,17.3553714752197,0.1273442953825,-0.248921349644661,46.0302734375,0.0,5.00266027450562,0.667065978050232,6.62993574142456,0.154204249382019,4.39421653747559,313.67699432373,1.44224953651428,0.0,1.0,3.85484838485718,-0.082136370241642,0.0,0.0767608880996704,7.12658929824829,0.0356410294771194,9.75466823577881,0.533365190029144,0.2112747579813,0.88385671377182,0.0,262.625885009766,0.0263805780559778,4.0,3.0,1.49243760108948,-435.205871582031,7.93219137191772,5.0,0.0323152802884579,-45.3465576171875,0.197710931301117,7.21116828918457,2.85670280456543,0.248749971389771,3.0,4.99806213378906,0.0935136377811432,161.446792602539,12.8030776977539,0.25,3.93716096878052,83.5009002685547,0.800000011920929,3.0,83.0599975585938,3.00788450241089,0.176587790250778,2.69904756546021,311.0,0.237147092819214,168.945007324219,8.3159761428833,0.0,2.7623987197876,1.74055171012878,279.964263916016,0.466634839773178,0.0,0.906793415546417,8.35612678527832,0.136082768440247,0.0,-0.77327573299408,1.40334558486938,0.311449229717255,1180.06994628906,0.713140606880188,-0.0805719643831253,0.0,0.0,0.311654657125473,75.9972,0.512136876583099,3.0,38.2983703613281,34.9688529968262,33.8443412780762,0.136363636363636,1.0,35.0,0.0,-0.346611529588699,48.0654106140137,6.23868608474731,39.0,1.63039898872375,2.23000001907349,52.3503837585449,17.3553719008264,0.0,11.9961957931519,52.4821090698242,6.62993572084481,5.0,2.48182725906372,0.511789679527283,0.0,3.85484830458061,0.599772393703461,1.0,9.83087253570557,0.0,4.46858263015747,0.16666667163372,7.39726877212524,11.9949750900269,0.854316294193268,0.223126247525215,2.0,5.84961462020874,13.0,5.0,93.5074768066406,1.0,4.41296148300171,0.286859393119812,37.5563735961914,3.0,2.95849251747131,932.647644042969,300.182250976562,1.0,0.0
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.471256941556931,487.072998046875,41.4588890075684,0.480409532785416,7.54376935958862,18.4035987854004,0.5,14.0,26.2088203430176,0.0,25.4417610168457,0.0456435456871986,0.0,44.5836601257324,371.342132568359,0.0,0.0322748608887196,-3.24729990959167,0.0,0.0,3.72104740142822,-59.6198463439941,67.77,1.0,0.0228217728435993,-10.6274108886719,2.89299988746643,1.0,1.0,1.0,0.221651524305344,0.489099999999999,14.0,0.119537778198719,-0.105205483734608,37.4002380371094,0.0,0.288675129413605,0.630816161632538,11.0769233703613,-0.000899653183296323,0.0,178.125995635986,0.5,0.0,1.0,13.0909090042114,-0.00447875773534179,0.0,0.0,0.20412415266037,-0.000235530198551714,0.144337564706802,0.790172755718231,0.0,1.0566645860672,0.0,96.7205657958984,0.0399250872433186,1.0,1.0,0.0645497217774391,-129.340316772461,5.68953275680542,2.0,0.0,-23.0552883148193,0.247911497950554,3.76084089279175,3.36321663856506,0.0,0.0,2.34476637840271,10.5449571609497,89.6111373901367,9.47783851623535,0.0,1.48122346401215,43.9956016540527,1.0,10.0,63.3199996948242,0.0,0.193568557500839,0.92238312959671,239.0,0.144208714365959,167.894271850586,4.98166179656982,0.0,0.0,0.563835024833679,224.51789855957,0.20982725918293,0.0,0.336191564798355,8.48319911956787,0.0,0.0,-0.280593127012253,1.48847877979279,0.0,1114.03002929688,0.805596053600311,-0.0500165410339832,0.0,11.0,0.278729856014252,57.1356,0.506473183631897,10.0,15.9089260101318,15.9982614517212,13.8303689956665,0.769230769230769,0.0,11.0,0.0,-0.351406753063202,14.6048383712769,6.45305728912354,37.0,1.1329597234726,2.33999991416931,11.8303689956665,14.0,0.0,11.9962329864502,10.8303689956665,11.0769230769231,0.0,0.40824830532074,0.501596033573151,0.0,13.0909090909091,0.907033026218414,9.0,5.01094913482666,1.0,15.159595489502,0.0,2.88502788543701,2.20812511444092,0.0,0.354850590229034,0.0,1.86324608325958,3.0,3.0,54.6687278747559,0.0,1.19251394271851,0.194403946399689,267.512145996094,10.0,0.754846334457397,616.413330078125,364.232727050781,0.0,0.0
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,1.24664199352264,329.023101806641,30.6622848510742,0.376271456480026,8.85761833190918,17.5746097564697,0.454545468091965,3.0,41.6584701538086,0.0,19.6981048583984,0.732135653495789,0.0,80.5023040771484,485.262847900391,0.0,0.641809463500977,1.68420004844666,12.0,3.0,5.974524974823,-80.3318939208984,27.96,0.0,0.560363829135895,-6.45233917236328,3.12299990653992,0.0,0.0,0.0,0.148796811699867,4.168,13.4320983886719,0.0894046202301979,-0.0540534742176533,37.94189453125,0.0,1.90646553039551,0.784281313419342,6.80529308319092,-0.0284371599555016,0.793700516223907,210.174995422363,0.0,0.0,0.0,4.30178308486938,-0.00840331241488457,0.0,0.0598527938127518,2.17398381233215,-0.0181623548269272,2.34318876266479,0.668793439865112,0.0391895808279514,0.667377710342407,0.0,163.287750244141,0.0356476567685604,3.0,0.0,0.447213590145111,-162.942092895508,5.49729824066162,3.0,0.0,-13.0876750946045,0.281293779611588,3.94637417793274,2.39441323280334,0.0745356008410454,9.0,2.40324068069458,2.83652973175049,7.74598932266235,14.2033452987671,0.5,1.42757225036621,74.1860961914062,0.833333313465118,3.0,27.9599990844727,2.92057275772095,0.0861977115273476,0.882434666156769,305.0,0.306510835886002,162.555404663086,10.5390872955322,0.0,1.39247667789459,0.400378197431564,162.211303710938,0.331206530332565,0.0,0.195322379469872,8.66443824768066,0.185395404696465,0.0,-0.330505430698395,1.49246609210968,0.179206877946854,817.030029296875,0.984288334846497,-0.0265465322881937,0.0,0.0,0.103802911937237,71.387,0.650255501270294,0.0,18.079963684082,14.0050954818726,19.1909141540527,0.166666666666667,1.0,21.0,1.0,-0.280760794878006,24.3294811248779,2.17889857292175,32.0,1.26984477043152,2.67000007629395,22.6618518829346,13.4320987654321,0.365148365497589,11.8500003814697,16.1632976531982,6.80529300567108,12.0,0.90824830532074,0.465939164161682,2.0,4.30178326474623,0.20873174071312,0.0,7.10620880126953,0.0,10.268575668335,0.0,5.54212856292725,9.12838077545166,0.16666667163372,0.168580934405327,2.0,4.09079313278198,15.0,3.0,87.9062576293945,0.0,3.1776864528656,0.0157116651535034,166.433334350586,3.0,1.94663918018341,491.965209960938,329.721069335938,0.0,0.0
+InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,0.952015101909637,496.794097900391,39.7183456420898,,7.81094789505005,18.4289741516113,0.5,2.0,,0.0,9.68762111663818,0.377327859401703,0.0,42.3835983276367,382.982269287109,0.0,0.413099646568298,-0.815100014209747,10.0,4.0,3.33990859985352,-59.5298500061035,118.11,0.0,0.327450573444366,-9.5430841445923,0.672999978065491,1.0,0.0,2.0,0.577701210975647,1.4666,10.5155553817749,,-0.360834300518036,19.8703784942627,0.0,2.28916168212891,,4.24489784240723,-0.0262072198092937,2.52506470680237,194.08199596405,0.595275402069092,0.0544331036508083,0.0,2.34319519996643,0.301262348890305,1.55976951122284,0.0515597760677338,2.90863704681396,-0.287125289440155,3.23302745819092,0.789066314697266,0.0492051392793655,1.10828256607056,0.0,94.5522537231445,0.0411126278340816,5.0,2.0,0.235366374254227,-132.803298950195,3.43675565719604,5.0,0.0,-21.2893695831299,0.246498793363571,2.28478240966797,,0.0195423923432827,2.0,1.39687383174896,0.664388000965118,65.2735595703125,,0.0,0.8557990193367,8.68859958648682,1.0,2.0,118.110000610352,0.0,0.115472048521042,0.407811045646667,181.0,,158.549682617188,,0.0,0.0,0.208117932081223,222.690841674805,0.210933685302734,0.235702261328697,0.0853527933359146,8.26089477539062,0.321975260972977,0.0,-0.29626676440239,,0.435857951641083,142.080001831055,0.85438323020935,-0.0474937967956066,0.333333343267441,0.0,0.335358798503876,42.4868,,0.0,18.9523086547852,16.0170707702637,18.6259365081787,0.133333333333333,0.0,16.0,1.0,-0.345533668994904,27.4200954437256,2.56230211257935,17.0,,1.24000000953674,21.4234485626221,10.5155555555556,0.365148365497589,11.9989995956421,17.874942779541,4.24489795918367,0.0,1.12200844287872,,0.0,2.34319526627219,0.631870567798615,3.0,6.25553274154663,0.0,1.0,0.0,4.85859775543213,3.69772696495056,0.25,,0.0,3.76564860343933,14.0,2.0,,0.0,2.46063017845154,0.145616754889488,259.151306152344,2.0,1.74958980083466,629.597412109375,353.703582763672,2.0,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0833333358168602,172.482238769531,39.0867309570312,0.372665256261826,7.88406467437744,18.4150295257568,0.25,0.0,7.61507940292358,0.0,7.42565584182739,0.288675129413605,0.0,39.6562347412109,274.552917480469,0.0,0.222222223877907,-0.990000009536743,6.0,2.0,5.67403602600098,-32.0263557434082,52.04,0.0,0.19245009124279,-6.87852764129639,-0.167999997735023,0.0,0.0,0.0,0.0339698940515518,0.851,6.125,0.00277631031349301,-0.007046930026263,18.0943431854248,0.0,1.13807117938995,0.48931673169136,2.51999998092651,-0.0167579539120197,1.0,100.079998016357,0.0,0.0,0.0,1.48760330677032,0.007046930026263,0.0,0.0277777779847383,1.04044008255005,-0.000226993244723417,1.13807117938995,0.641843378543854,0.0320750139653683,0.518352389335632,0.0,119.176940917969,0.0553417839109898,2.0,0.0,0.16666667163372,-96.2472381591797,2.40470051765442,2.0,0.0,-20.6717014312744,0.372716456651688,1.62891709804535,2.4039351940155,0.0277777779847383,4.0,0.996011316776276,0.980099976062775,58.1980056762695,5.55160808563232,0.0,0.51089733839035,38.0554008483887,0.333333343267441,0.0,52.0400009155273,0.0,0.153498813509941,0.286372244358063,54.0,0.173155784606934,71.0669403076172,3.13226008415222,0.0,0.0,0.0641500279307365,57.3936233520508,0.358156621456146,0.0,0.00925925932824612,6.12761783599854,0.0833333358168602,0.0,-0.289247095584869,1.51789462566376,0.16666667163372,200.020004272461,0.825100421905518,-0.0621236488223076,0.0,0.0,0.0639757141470909,35.2668,0.574151933193207,0.0,8.7199764251709,14.0092792510986,8.33237075805664,0.0,0.0,8.0,0.0,-0.334188550710678,10.664740562439,7.76102590560913,16.0,0.0154129872098565,1.89999997615814,9.02472877502441,6.125,0.0,11.9935512542725,2.33237051963806,2.52,6.0,0.471404522657394,0.571077346801758,0.0,1.48760330578512,4.56722784042358,0.0,3.23902487754822,2.0,3.96540641784668,0.0,2.54033637046814,4.29827976226807,0.16666667163372,0.43301597237587,0.0,1.50166130065918,8.0,2.0,13.2827434539795,0.0,1.02437734603882,0.174899607896805,94.3970413208008,0.0,0.333333343267441,268.7294921875,213.573974609375,0.0,0.0
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,2.57867336273193,888.889892578125,39.6372985839844,0.278701692819595,14.6595668792725,22.4776630401611,0.5,14.0,67.4423828125,0.0,38.7434158325195,2.78597950935364,2.0,121.570281982422,648.640808105469,0.0,3.80039072036743,1.95860004425049,12.0,2.0,4.36907863616943,-211.84196472168,30.74,1.0,5.31056833267212,-11.7895927429199,4.98299980163574,0.0,0.0,3.0,0.365134090185165,3.2375,22.2908096313477,0.242280527949333,-0.21440914273262,63.8545837402344,0.0,4.4484715461731,0.747982442378998,10.518627166748,0.0363821424543858,3.51675915718079,322.257991790771,0.0,0.0,1.0,5.51770114898682,0.00131367926951498,0.5,0.0641500279307365,7.1388635635376,-0.0419769361615181,11.5645866394043,0.742459297180176,0.0320750139653683,1.29377043247223,0.0,176.9443359375,0.0327160134911537,2.0,1.0,1.13878762722015,-308.333862304688,9.36112594604492,2.0,0.0510310381650925,-17.1596336364746,0.1786098331213,7.22648334503174,4.90616703033447,0.437412559986115,10.0,5.30542707443237,3.83611392974854,38.4130210876465,14.39040184021,1.96161246299744,3.75798892974854,114.469596862793,1.0,9.0,29.5400009155273,10.4634714126587,0.148414939641953,2.87208461761475,337.0,0.0625896528363228,350.472686767578,5.99772119522095,0.0,6.55764675140381,1.61739206314087,610.715209960938,0.257540702819824,0.0,0.896752774715424,15.4433641433716,0.20412415266037,0.0,-0.448776870965958,1.10313332080841,0.102062076330185,2714.03002929688,0.944090247154236,-0.0249756760895252,0.0,7.0,0.258716732263565,108.5327,0.409966439008713,2.0,27.9089260101318,15.9959268569946,28.4948310852051,0.333333333333333,1.0,43.0,0.0,-0.311485946178436,39.4352073669434,0.0305196307599545,57.0,3.48651432991028,3.66000008583069,44.8266448974609,22.2908093278464,0.0,11.8500003814697,53.8232002258301,10.518626734843,10.0,1.86007499694824,0.414465188980103,0.0,5.51770095793419,0.247374847531319,4.0,10.9423856735229,0.0,18.9434337615967,0.0680413842201233,8.55290412902832,17.9223556518555,0.733593225479126,0.340933263301849,5.0,6.90863037109375,6.0,3.0,184.426330566406,0.0,6.07832908630371,0.0559097714722157,333.165161132812,9.0,3.75096321105957,1197.22375488281,510.109497070312,0.0,1.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,239.314117431641,38.8149032592773,0.466405034065247,7.70458602905273,14.9839658737183,0.400000005960464,10.0,10.5834131240845,0.0,13.6432771682739,0.376960664987564,1.0,45.9380378723145,285.181396484375,0.0,0.366807729005814,0.90750002861023,0.0,0.0,3.37362122535706,-44.9189872741699,76.75,0.0,0.327708035707474,-8.79783344268799,0.92900002002716,1.0,0.0,3.0,0.157751485705376,1.1186,10.0,0.153753504157066,-0.112928420305252,21.0387229919434,0.0,1.30333185195923,0.808403134346008,4.76033067703247,0.091986671090126,0.333333343267441,134.073997497559,0.25,0.0,1.0,4.48000001907349,-0.0836131647229195,0.0,0.0,1.48899304866791,0.0268922243267298,1.64746475219727,0.662943065166473,0.0,0.648236930370331,0.0,124.433654785156,0.040587492287159,5.0,1.0,0.528958976268768,-121.673332214355,2.95896434783936,5.0,0.0,-23.8309383392334,0.342060387134552,2.38121271133423,1.70331835746765,0.0158113874495029,0.0,0.88113397359848,0.823556244373322,83.9955596923828,6.05052995681763,0.5,0.504345059394836,36.1146011352539,0.666666686534882,4.0,76.75,1.0,0.238686218857765,0.239603415131569,72.0,0.173548206686974,90.3535766601562,3.41692137718201,0.0,2.0,0.0,88.3492584228516,0.337056964635849,0.0,0.0,5.53173494338989,0.0,0.0,-0.32957997918129,1.32987570762634,0.0,310.049987792969,0.772478878498077,-0.0645515322685242,0.0,3.0,0.253991484642029,37.6945,0.469172567129135,1.0,12.6289024353027,15.9982604980469,10.744101524353,0.444444444444444,1.0,10.0,0.0,-0.355057150125504,13.5189418792725,9.08881187438965,21.0,0.930290102958679,1.46000003814697,12.5744714736938,10.0,1.0,11.9963998794556,11.4906749725342,4.7603305785124,0.0,0.90824830532074,0.394298076629639,1.0,4.48,0.36030524969101,0.0,4.04189395904541,0.0,0.0,0.0,2.24134039878845,1.41421353816986,0.16666667163372,0.281515568494797,2.0,1.5157356262207,6.0,3.0,22.0483283996582,0.0,0.877664387226105,0.227521136403084,120.309631347656,4.0,0.0,360.987457275391,244.743286132812,0.0,0.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,,,,6.5589337348938,,0.5,2.0,,0.0,7.24682807922363,0.106345199048519,0.0,,,0.0,0.100116394460201,-0.346500009298325,5.0,1.0,3.51624727249146,,30.21,1.0,0.0185185186564922,,1.057000041008,0.0,0.0,1.0,0.315179973840714,1.0921,5.14285707473755,,-0.123790875077248,13.0711717605591,0.0,0.492799282073975,,2.34375,-0.113162949681282,0.0,92.0529975891113,0.0,0.039283711463213,0.0,1.1851851940155,0.13036136329174,0.333333343267441,0.0226804614067078,0.594861328601837,-0.0509975180029869,0.20412415266037,,0.00925925932824612,,0.0,,,1.0,1.0,0.0680413842201233,,1.91954565048218,2.0,0.0,,,1.13327074050903,,0.0,3.0,0.659336924552917,0.120062246918678,,,0.0,0.358319312334061,7.91300010681152,1.0,1.0,30.2099990844727,0.0,,0.084078885614872,44.0,,,,0.0,0.0,0.0185185186564922,,,0.144337564706802,0.0,,0.102062076330185,0.0,,,0.102062076330185,79.0199966430664,,,0.0,0.0,0.203258097171783,24.0955,,0.0,8.54893779754639,16.0007247924805,7.99627590179443,0.142857142857143,0.0,4.0,0.0,-0.39732152223587,9.32836818695068,,11.0,,1.78999996185303,5.10656118392944,5.14285714285714,0.0,11.9939661026001,2.66418385505676,2.34375,0.0,0.20412415266037,,0.0,1.18518518518519,,3.0,2.55873084068298,0.0,3.30192732810974,0.0,2.05209517478943,2.82842707633972,0.0,,0.0,1.41861128807068,7.0,1.0,,0.0,0.492799282073975,,,1.0,0.20412415266037,,,1.0,0.0
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,1.21269464492798,676.384582519531,73.7397003173828,0.483353853225708,10.3184604644775,27.9678516387939,0.454545468091965,7.0,42.0871810913086,0.0,22.795726776123,0.910252571105957,1.0,147.430816650391,513.470153808594,0.0,1.15270662307739,1.22479999065399,6.0,2.0,4.10146331787109,-262.307922363281,71.01,1.0,1.29520225524902,-28.310941696167,-0.565999984741211,1.0,1.0,4.0,0.423909604549408,-0.1265,17.0526313781738,0.0722501277923584,-0.160487040877342,43.046272277832,0.0,2.52585816383362,0.818179786205292,9.03125,-0.164350301027298,2.10257887840271,287.06099319458,0.5,0.0,1.0,5.87755107879639,0.148728415369987,0.0,0.0277777779847383,2.76043796539307,0.00216780556365848,3.69580769538879,0.614631235599518,0.0320644564926624,1.09354782104492,0.0,238.359451293945,0.045217152684927,2.0,1.0,0.474745899438858,-424.087554931641,7.09253787994385,3.0,0.0,-45.7718467712402,0.185648679733276,4.93624353408813,2.64426851272583,0.0587843731045723,4.0,3.12122869491577,1.50013506412506,105.05290222168,14.3665914535522,0.0,2.16621041297913,81.6709976196289,0.833333313465118,8.0,66.5599975585938,0.0,0.155233219265938,1.44670987129211,317.0,0.30776983499527,235.139953613281,10.6843357086182,0.0,0.0,0.788060188293457,418.359436035156,0.38536873459816,0.0,0.385311663150787,17.2987613677979,0.0833333358168602,0.0,-0.685645520687103,1.66057527065277,0.107038088142872,1027.06005859375,0.83015525341034,-0.0740018412470818,0.0,3.0,0.295597225427628,78.3026,0.652513325214386,5.0,36.6944198608398,34.9698524475098,24.2323989868164,0.421052631578947,1.0,25.0,0.0,-0.349701702594757,30.3392391204834,3.98644590377808,37.0,1.03798806667328,2.23000001907349,32.1542167663574,17.0526315789474,0.0,11.9962062835693,31.9696884155273,9.03125,5.0,1.10649311542511,0.524708032608032,0.0,5.87755102040816,0.73228132724762,2.0,7.5752387046814,1.0,11.577112197876,0.0,5.72019958496094,10.9631490707397,0.319035589694977,0.184056773781776,0.0,4.05061149597168,7.0,4.0,85.7792739868164,2.0,3.19717860221863,0.169844761490822,141.804153442383,8.0,1.93070554733276,1100.47216796875,380.163604736328,0.0,0.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,172.189987182617,25.2338275909424,0.346178650856018,9.56506633758545,9.16585540771484,0.25,0.0,12.0222501754761,0.0,16.2628974914551,1.14101088047028,0.0,36.9206695556641,337.3369140625,0.0,2.11472511291504,1.94889998435974,0.0,0.0,4.75880908966064,-22.0025825500488,17.07,0.0,1.65225005149841,-6.18405055999756,1.98199999332428,0.0,0.0,3.0,0.124263778328896,2.3218,8.10000038146973,0.154393345117569,-0.0354303121566772,25.9771022796631,0.0,1.60760700702667,0.649446964263916,2.55999994277954,-0.0288949124515057,0.5,124.097996711731,0.0,0.0,2.0,2.28571438789368,0.0151210743933916,0.0,0.0360843911767006,3.65504050254822,-0.0129277408123016,3.25038290023804,0.750743985176086,0.122984565794468,0.447399944067001,0.0,95.9307022094727,0.0238155741244555,1.0,1.0,1.49456429481506,-57.1691436767578,3.69568800926208,1.0,0.25,-16.0679721832275,0.49388512969017,3.97477006912231,1.8374742269516,0.0,0.0,1.81756365299225,3.79821109771729,47.5312232971191,6.43307018280029,0.94494080543518,1.66589295864105,42.6464004516602,0.333333343267441,0.0,17.0699996948242,3.57165241241455,0.261582762002945,0.580510377883911,70.0,0.16998291015625,111.202819824219,3.60237288475037,0.0,2.40187382698059,0.415213376283646,66.2704467773438,0.249256014823914,0.0,0.0,3.52764582633972,0.0589255653321743,0.0,-0.148542150855064,1.24351155757904,0.235702261328697,486.010009765625,0.876499950885773,-0.0417492911219597,0.0,0.0,0.155949324369431,41.779,0.494077652692795,2.0,10.7744693756104,15.9949169158936,10.3320922851562,0.0,0.0,11.0,0.0,-0.294357568025589,15.6641836166382,23.4749660491943,24.0,0.993223190307617,2.33999991416931,11.6641836166382,8.1,0.0,11.8999996185303,10.3283681869507,2.56,2.0,1.78445708751678,0.40325528383255,0.0,2.28571428571429,0.641661167144775,2.0,5.01850748062134,0.0,1.5,0.25,2.60683298110962,4.1601676940918,0.0,0.285629451274872,3.0,2.82353281974792,4.0,1.0,25.0297298431396,0.0,1.02022004127502,0.123500026762486,193.006744384766,0.0,0.888071179389954,229.359130859375,288.937438964844,0.0,0.0
+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,3.83591842651367,986.747802734375,106.728706359863,0.492454946041107,11.9645519256592,44.3131370544434,0.461538463830948,3.0,97.5071105957031,0.0,33.9497261047363,2.81330037117004,0.0,283.864471435547,567.860717773438,0.0,3.07616209983826,1.25709998607635,17.0,8.0,6.39494514465332,-702.939270019531,176.11,0.0,3.81333756446838,-47.9388961791992,2.15599989891052,3.0,2.0,3.0,0.543857991695404,5.8558,24.638671875,0.152218505740166,-0.212716683745384,59.0562744140625,0.0,7.44308948516846,0.510628998279572,9.09440040588379,0.000404077698476613,12.5511426925659,432.34999370575,4.30676078796387,0.0,0.0,5.50676393508911,-0.113961592316628,0.0,0.0629317909479141,10.3020887374878,0.0560646504163742,14.6900253295898,0.518805205821991,0.171208724379539,1.28472781181335,0.0,369.586395263672,0.0576949007809162,7.0,4.0,1.62494599819183,-915.214172363281,10.1495666503906,9.0,0.0646305605769157,-62.4155731201172,0.144153594970703,8.40797328948975,6.62027645111084,0.344697833061218,6.0,5.63296222686768,1.58030045032501,200.199142456055,17.8532867431641,0.766309440135956,3.58156704902649,113.709701538086,0.857142865657806,4.0,170.449996948242,3.15662884712219,0.120115883648396,2.51046848297119,637.0,0.10772443562746,306.051452636719,8.51540946960449,0.0,6.50509548187256,1.50457644462585,757.881408691406,0.481194794178009,0.0,0.92621511220932,34.0351409912109,0.168957859277725,0.0,-1.19159233570099,1.47914016246796,0.491633713245392,1630.10998535156,0.739344358444214,-0.0812639445066452,0.0,0.0,0.317825496196747,106.4566,0.573424816131592,0.0,48.3967666625977,31.9735279083252,51.7024192810059,0.125,0.0,53.0,1.0,-0.357075423002243,64.9798049926758,1.62160563468933,48.0,2.71760058403015,2.33999991416931,69.1001434326172,24.638671875,0.0,11.9989995956421,66.1468048095703,9.0944,11.0,4.49929523468018,0.413260370492935,2.0,5.50676378772112,4.06537294387817,0.0,14.7718133926392,0.0,3.48769187927246,0.577350258827209,10.860032081604,17.4492378234863,1.34128963947296,0.370815575122833,3.0,8.51923656463623,27.0,8.0,268.563415527344,0.0,6.93633079528809,0.260655671358109,28.8870677947998,4.0,4.97932291030884,1901.96203613281,398.473449707031,0.0,0.0
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,1.31312894821167,154.205139160156,97.7767486572266,0.386767625808716,15.1798362731934,14.9930458068848,0.333333343267441,3.0,16.5888633728027,0.0,8.80882835388184,8.7282886505127,2.0,211.621566772461,283.751647949219,0.0,14.6585521697998,2.4423999786377,0.0,0.0,5.2109375,-430.46875,80.26,2.0,22.8885707855225,-41.3493461608887,1.2849999666214,2.0,2.0,0.0,0.657990097999573,0.5641,15.3900003433228,0.194071114063263,-0.121664300560951,34.7951736450195,0.0,9.0721492767334,0.737203598022461,4.01388883590698,0.114036560058594,7.18623638153076,384.812990188599,1.62865054607391,0.0729166641831398,4.0,1.36979782581329,-0.171507894992828,0.0,0.54183828830719,16.669075012207,-0.719654262065887,29.0289497375488,0.15177258849144,1.89923989772797,0.308727294206619,0.0,423.678192138672,0.0300169140100479,2.0,2.0,2.56434440612793,-861.822448730469,6.99517583847046,4.0,0.324377715587616,-82.7836990356445,0.162827834486961,7.53335857391357,2.43247580528259,2.61752843856812,0.0,7.72673320770264,5.96531772613525,215.734909057617,7.26694965362549,0.0,5.53736019134521,71.7750015258789,0.5,2.0,74.5999984741211,0.0,0.13060587644577,3.75348925590515,188.0,0.103398159146309,37.8652610778809,3.42416882514954,0.0,0.0,2.00239324569702,77.0233917236328,0.848227441310883,0.0833333358168602,0.71689248085022,7.48882484436035,0.588782012462616,0.0,-1.72541677951813,1.33287823200226,2.0444324016571,234.100006103516,0.568086683750153,-0.165737599134445,0.0,0.0,0.267359584569931,68.704,0.411145627498627,0.0,68.374397277832,34.9739608764648,33.0387916564941,0.1,0.0,46.0,0.0,-0.332215249538422,73.9143829345703,5.1333270072937,23.0,1.41030502319336,1.35000002384186,145.584228515625,15.39,0.0,11.9985370635986,129.548065185547,4.01388888888889,2.0,3.01980042457581,0.534965038299561,0.0,1.36979785969084,1.15417337417603,1.0,9.30733489990234,0.0,0.0,0.291666656732559,8.54344654083252,0.0,2.50982856750488,0.334731340408325,0.0,7.15808343887329,3.0,4.0,35.6025390625,6.0,5.76642847061157,0.431913316249847,-347.869842529297,2.0,3.09830212593079,1016.02758789062,75.8083648681641,0.0,0.0
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.321114271879196,315.2529296875,42.0448112487793,0.526333093643188,7.66523551940918,14.8150768280029,0.5,12.0,19.4760456085205,0.0,18.0161056518555,0.203561648726463,0.0,52.0257377624512,329.3505859375,0.0,0.164600849151611,-0.766099989414215,0.0,0.0,3.36379647254944,-56.6076774597168,76.75,0.0,0.10823579877615,-11.3024091720581,2.33899998664856,1.0,0.0,2.0,0.157817542552948,2.0429,12.0,0.0856656432151794,-0.112798593938351,27.2258949279785,0.0,1.08925569057465,0.709003686904907,7.63888883590698,0.0917155593633652,0.0,158.095996856689,0.25,0.0,1.0,6.25,-0.0830141082406044,0.0,0.0,1.17258894443512,0.0257975775748491,0.71129447221756,0.698030531406403,0.0,0.759506523609161,0.0,125.340270996094,0.0356924422085285,5.0,1.0,0.120710678398609,-136.379058837891,4.10312223434448,5.0,0.0,-27.2297344207764,0.307399660348892,2.58905863761902,1.07171022891998,0.0158113874495029,0.0,1.56651949882507,0.586909234523773,85.7254257202148,11.1356515884399,0.0,0.873744070529938,39.3918991088867,1.0,7.0,76.75,1.91925978660583,0.214491844177246,0.465486645698547,139.0,0.363569766283035,120.262351989746,9.10999870300293,0.0,0.142857149243355,0.227304011583328,130.853927612305,0.301969438791275,0.0,0.126759469509125,6.14938306808472,0.0,0.0,-0.328564077615738,1.49943995475769,0.0,544.049987792969,0.793470561504364,-0.0656018033623695,0.0,6.0,0.253991901874542,46.9985,0.583995580673218,5.0,14.6289024353027,15.9982614517212,12.744101524353,0.636363636363636,1.0,12.0,0.0,-0.355061531066895,14.5189418792725,10.3652019500732,27.0,0.953942775726318,1.67999994754791,14.4082860946655,12.0,1.0,11.996319770813,12.4906749725342,7.63888888888889,0.0,0.5,0.389111369848251,1.0,6.25,0.809457540512085,4.0,4.26168012619019,0.0,5.67623996734619,0.0,2.89565467834473,1.34123075008392,0.16666667163372,0.0962413549423218,1.0,1.84216499328613,6.0,3.0,39.9253082275391,0.0,0.84427398443222,0.206529453396797,164.395462036133,7.0,0.501885175704956,451.632019042969,289.735748291016,0.0,0.0
+InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.444619983434677,527.9677734375,77.9841156005859,0.360776036977768,7.8368878364563,27.5600337982178,0.5,15.0,21.2672729492188,0.0,18.5408973693848,0.478459000587463,1.0,94.3090362548828,280.522644042969,0.0,0.300994545221329,-1.51010000705719,0.0,0.0,3.21732497215271,-168.070251464844,133.03,1.0,0.222132593393326,-24.6616725921631,-3.08800005912781,2.0,1.0,1.0,0.45179757475853,-2.3458,15.0,0.154382154345512,-0.260185122489929,29.2631015777588,0.0,2.41421365737915,0.736966729164124,8.18685150146484,0.0969710946083069,0.965489387512207,204.100996017456,0.984629690647125,0.0,2.0,6.97577857971191,-0.0804552808403969,0.0,0.0,1.70710682868958,0.0449165627360344,1.49162459373474,0.605738699436188,0.0,1.07950043678284,0.0,192.827392578125,0.0563501641154289,6.0,2.0,0.315277129411697,-343.642028808594,4.2748236656189,7.0,0.0,-50.4240760803223,0.18759723007679,2.87393641471863,1.82662105560303,0.0415165759623051,0.0,1.65558159351349,2.28040194511414,208.562591552734,9.03277778625488,0.0,0.75258082151413,47.9440994262695,1.0,7.0,128.580001831055,0.608220219612122,0.154790803790092,0.387283235788345,218.0,0.232547327876091,144.89533996582,5.81165742874146,0.0,0.622369885444641,0.18934066593647,258.221252441406,0.394261330366135,0.0,0.0995018929243088,13.4792060852051,0.0,0.0,-0.702621936798096,1.34835875034332,0.0,574.080017089844,0.57356595993042,-0.103098750114441,0.0,5.0,0.295271992683411,52.2264,0.523302257061005,3.0,19.5378284454346,15.9992923736572,16.7406558990479,0.5,1.0,17.0,0.333333343267441,-0.349744528532028,21.2899646759033,4.34884071350098,29.0,1.39449977874756,1.35000002384186,21.6776790618896,15.0,1.41421353816986,11.996319770813,14.9889516830444,8.18685121107266,0.0,1.04044008255005,0.464280426502228,2.0,6.9757785467128,1.69405090808868,3.0,5.86857414245605,1.0,2.38110160827637,0.0,4.32235813140869,3.63971734046936,0.402368932962418,0.202221393585205,1.0,1.95284569263458,6.0,6.0,45.1036338806152,0.0,1.09341299533844,0.42643404006958,103.430450439453,7.0,0.655150592327118,871.609802246094,296.257843017578,0.0,0.0
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,1.22197389602661,222.246963500977,20.7586059570312,0.241981089115143,,12.9931144714355,0.5,1.0,24.5145130157471,0.0,16.9228973388672,1.55802476406097,0.0,45.3198661804199,418.260925292969,0.0,2.36946034431458,1.01540005207062,6.0,2.0,,-32.5006408691406,32.67,0.0,2.73772287368774,-3.24800181388855,1.06299996376038,0.0,0.0,3.0,0.0753476917743683,3.4349,11.484375,0.0759242624044418,-0.0392419509589672,33.457103729248,0.0,3.28246593475342,0.718124628067017,4.10763883590698,0.010010564699769,2.38110160827637,188.144995689392,0.0,0.0,1.0,1.96875,0.00809386279433966,0.0,0.0439152084290981,6.07522583007812,-0.017004081979394,8.21102619171143,0.740943789482117,0.100574560463428,0.531359612941742,0.0,108.353096008301,0.0310646127909422,3.0,1.0,1.10153687000275,-77.7042236328125,4.98448848724365,3.0,0.129099443554878,-7.7654914855957,0.288316011428833,4.39161586761475,3.30289578437805,0.182469353079796,4.0,2.75434899330139,1.03103721141815,0.0,9.52200317382812,0.94494080543518,2.12017226219177,36.029598236084,1.0,1.0,,3.86175179481506,0.105061553418636,1.24250483512878,152.0,0.182904407382011,129.622344970703,5.49615621566772,0.0,3.32610726356506,0.698824942111969,92.9572219848633,0.259056210517883,0.0,0.300667107105255,5.4345121383667,0.122617043554783,0.0,-0.18577928841114,1.21816623210907,0.297409504652023,690.030029296875,1.0,-0.0185661409050226,0.0,0.0,,59.2462,0.539875090122223,0.0,16.4944458007812,,17.2458248138428,0.0625,0.0,26.0,0.0,,25.7167625427246,0.0,29.0,0.722951054573059,2.45000004768372,27.9936656951904,11.484375,1.0,,25.4913864135742,4.10763888888889,6.0,1.67619574069977,0.436310112476349,1.0,1.96875,0.812794864177704,0.0,6.79689693450928,0.0,4.50879764556885,0.20412415266037,5.41425704956055,7.18623638153076,0.484410911798477,0.346869856119156,3.0,4.96176481246948,12.0,0.0,47.1604118347168,0.0,3.45436930656433,0.0,201.554748535156,1.0,2.29371356964111,299.951171875,309.907836914062,1.0,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.811929047107697,161.628890991211,30.5363864898682,0.186546847224236,9.15949249267578,17.5837860107422,0.5,0.0,13.2150812149048,0.0,9.17886257171631,0.482122391462326,0.0,55.6404876708984,355.981018066406,0.0,0.609116733074188,0.75110000371933,11.0,1.0,5.73497915267944,-39.0101852416992,26.02,0.0,0.679712653160095,-4.89356088638306,1.67700004577637,0.0,0.0,0.0,0.0153828430920839,2.422,7.63888883590698,0.000866066780872643,-0.00503009604290128,24.7011375427246,0.0,1.29197371006012,0.825667262077332,3.1640625,-0.00247596204280853,1.65096366405487,134.116996765137,0.0,0.0,0.0,1.60000002384186,-0.000175877154106274,0.0,0.0518340393900871,1.95425176620483,-9.36767992243404e-06,2.71106457710266,0.61018830537796,0.0737416818737984,0.42781001329422,0.0,147.272918701172,0.0465419292449951,1.0,0.0,0.262891709804535,-103.254737854004,3.60405921936035,1.0,0.0,-12.952600479126,0.431352555751801,2.60658812522888,2.29919290542603,0.0277777779847383,7.0,1.773521900177,0.564151227474213,21.8242511749268,8.02958583831787,0.0,1.20779895782471,52.7025985717773,1.0,0.0,26.0200004577637,0.0,0.177004963159561,0.829344630241394,108.0,0.284595340490341,87.0963439941406,5.72343921661377,0.0,0.0,0.363746374845505,61.0642471313477,0.38981169462204,0.0,0.17153961956501,6.64324712753296,0.151374712586403,0.0,-0.2733014523983,1.24029564857483,0.282117545604706,331.010009765625,0.942234098911285,-0.0342837981879711,0.0,0.0,0.123880438506603,48.3604,0.535498678684235,0.0,11.3599882125854,14.0030794143677,12.1661853790283,0.0,0.0,14.0,0.0,-0.302460759878159,16.3323707580566,9.4139461517334,20.0,0.00695415772497654,2.45000004768372,14.3323707580566,7.63888888888889,0.0,11.8500003814697,8.33237075805664,3.1640625,8.0,0.622008442878723,0.518250107765198,0.0,1.6,5.29404306411743,0.0,4.72284078598022,1.0,8.78097438812256,0.0,3.80187177658081,10.6178750991821,0.0833333358168602,0.286340147256851,0.0,3.1080687046051,11.0,1.0,21.3361797332764,0.0,2.60960268974304,0.0577658712863922,83.2594375610352,0.0,1.43704426288605,264.883636474609,230.532363891602,0.0,0.0
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,1.97235119342804,308.536895751953,45.3378372192383,0.483100146055222,9.62836265563965,19.3176612854004,0.444444447755814,3.0,25.7629432678223,0.0,14.1244487762451,0.724245607852936,0.0,109.702690124512,429.191284179688,0.200000002980232,0.964957296848297,-0.1875,15.0,2.0,3.42927932739258,-133.622940063477,76.26,4.0,0.964431703090668,-12.5223579406738,2.58500003814697,0.0,0.0,0.0,0.384926021099091,3.0257,12.055401802063,5.66795415579691e-06,-0.209177553653717,29.7335510253906,0.0,2.82367992401123,0.73223340511322,4.93827152252197,-0.0547844134271145,2.52506470680237,222.138995170593,0.5,0.0628882050514221,1.0,2.29072308540344,0.150061786174774,0.666666686534882,0.104837149381638,4.23187971115112,-0.0731065422296524,5.29344415664673,0.526341319084167,0.120751820504665,0.64110803604126,0.0,227.950942993164,0.0401401221752167,3.0,2.0,0.335732460021973,-277.65478515625,4.92225551605225,3.0,0.0,-26.0201759338379,0.244399026036263,3.46727204322815,3.00929832458496,0.0592991858720779,2.0,2.44121479988098,0.03515625,52.064395904541,11.5702257156372,0.0,1.67827200889587,7.40290021896362,0.800000011920929,2.0,76.2600021362305,0.0,0.193092212080956,0.99939888715744,260.0,0.304928362369537,121.904350280762,8.56086158752441,0.0,0.0,0.550380885601044,148.485137939453,0.473658680915833,0.214076176285744,0.30786919593811,9.29673480987549,0.411054402589798,0.0,-0.576938152313232,1.55008697509766,0.671273171901703,404.059997558594,0.891815543174744,-0.0540672577917576,0.0,0.0,0.27791365981102,61.716,0.562727987766266,0.0,20.4033718109131,15.9969272613525,21.7682266235352,0.105263157894737,0.0,24.0,0.0,-0.332781732082367,31.5116806030273,0.604644179344177,24.0,6.55795083730482e-05,2.00999999046326,28.2619762420654,12.0554016620499,0.577350258827209,11.9884147644043,24.3769435882568,4.93827160493827,7.0,1.10549890995026,0.504258871078491,1.0,2.29072315558802,1.63349974155426,0.0,7.52682495117188,0.0,6.86643552780151,0.0,6.45066022872925,10.1808624267578,0.358304977416992,0.260089844465256,0.0,5.41139984130859,17.0,2.0,37.3348579406738,0.0,4.00326442718506,0.108184479176998,25.3538055419922,2.0,2.89882826805115,586.191650390625,253.304748535156,3.0,0.0
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,6.51268815994263,1557.50073242188,54.5928230285645,0.387670576572418,12.7248973846436,22.1106128692627,0.479999989271164,8.0,137.62287902832,0.0,66.9135894775391,7.09309577941895,5.0,178.52018737793,793.247680664062,0.0,12.0242528915405,-2.59859991073608,6.0,2.0,4.8863673210144,-456.389465332031,29.54,1.0,16.3666038513184,-26.813684463501,4.80000019073486,0.0,0.0,9.0,0.461381554603577,10.4663,35.3107643127441,0.197565734386444,-0.227630451321602,113.044410705566,0.0,8.62204551696777,0.763043940067291,15.4799995422363,-0.0861458033323288,9.73582553863525,585.339984893799,0.0,0.0833333358168602,4.0,7.84765625,0.133353546261787,0.5,0.399425983428955,14.8657922744751,-0.0011835447512567,20.7547798156738,0.738021552562714,0.893241763114929,1.88676297664642,0.0,216.260116577148,0.0267848894000053,3.0,1.0,3.03668212890625,-552.872131347656,19.0037002563477,3.0,0.219913199543953,-32.4822120666504,0.121911883354187,16.6085777282715,7.40357685089111,0.972487211227417,4.0,13.2548694610596,6.75272178649902,32.2405700683594,20.8221302032471,1.54697179794312,10.9536046981812,47.8146018981934,0.923076927661896,14.0,29.5400009155273,12.0341920852661,0.104098469018936,8.23471736907959,1761.0,0.0851535275578499,502.910675048828,9.30481433868408,0.0,8.45406913757324,6.18428897857666,1285.69848632812,0.261978417634964,0.0833333358168602,4.45480728149414,18.2520503997803,0.47696790099144,0.0,-0.669751644134521,1.31574165821075,1.06582605838776,8924.0498046875,0.960943639278412,-0.0393490865826607,0.0,7.0,0.262490808963776,186.725,0.483144581317902,15.0,61.3344345092773,34.969856262207,53.398307800293,0.291666666666667,1.0,79.0,0.0,-0.312112808227539,76.6710510253906,0.0416629426181316,100.0,4.11373949050903,5.19999980926514,85.8773727416992,35.3107638888889,0.0,11.8999996185303,87.629867553711,15.48,7.0,3.69371318817139,0.444926530122757,0.0,7.84765625,0.216067925095558,12.0,19.522518157959,0.0,0.0,0.235702261328697,16.3239517211914,38.9654388427734,1.10567438602448,0.355562895536423,5.0,14.0724639892578,7.0,3.0,441.836029052734,2.0,11.1420593261719,0.0390563644468784,392.968048095703,14.0,8.44656085968018,2110.37280273438,609.228149414062,0.0,1.0
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.487589716911316,863.552551269531,101.700988769531,0.543184518814087,9.061354637146,34.4790000915527,0.5,18.0,24.5480670928955,0.0,20.2941055297852,0.906187057495117,4.0,114.608436584473,285.045196533203,0.0,0.80254328250885,-1.90499997138977,0.0,0.0,3.26925539970398,-304.036773681641,163.25,1.0,0.765779078006744,-36.1918258666992,-3.41100001335144,5.0,0.0,1.0,0.748675048351288,-2.8439,18.0,0.153756573796272,-0.212614670395851,32.9958953857422,0.0,3.51761436462402,0.842244505882263,8.99173545837402,-0.118912316858768,4.83240985870361,250.101994514465,3.90926790237427,0.0,1.0,5.68047332763672,-0.0366232059895992,0.0,0.0,4.11831283569336,-0.0994823426008224,4.85045528411865,0.604616701602936,0.0,1.60394561290741,0.0,212.871475219727,0.0640406161546707,10.0,2.0,0.508329510688782,-564.7119140625,4.82691526412964,10.0,0.0,-67.2219924926758,0.148254826664925,3.39213800430298,2.05187582969666,0.0916609987616539,0.0,2.09698867797852,3.62902498245239,253.347473144531,9.62300968170166,0.0,0.978321194648743,57.6123008728027,1.0,8.0,163.25,0.31622776389122,0.0891048386693001,0.486869305372238,251.0,0.224763065576553,175.258224487305,6.09153318405151,0.0,1.13216090202332,0.21563608944416,464.930358886719,0.395383298397064,0.0,0.0790456384420395,18.5632400512695,0.0,0.0,-1.04888486862183,1.59974360466003,0.0,718.099975585938,0.529437363147736,-0.124856807291508,0.0,6.0,0.236468508839607,58.58,0.536674797534943,1.0,24.5012474060059,16.0016536712646,20.5707473754883,0.470588235294118,1.0,26.0,0.333333343267441,-0.418066412210464,27.3418636322021,5.22699594497681,33.0,1.47960102558136,1.24000000953674,34.495361328125,18.0,1.41421353816986,11.9962921142578,30.858377456665,8.99173553719008,0.0,1.25867366790771,0.519884288311005,2.0,5.68047337278106,0.0504400841891766,4.0,6.87061214447021,0.0,0.200000002980232,0.0,5.92870044708252,3.96671056747437,0.510085582733154,0.213225990533829,1.0,3.18461728096008,6.0,8.0,52.6647148132324,0.0,1.81755936145782,0.470562636852264,112.649726867676,8.0,1.01757073402405,1428.26452636719,325.521209716797,0.0,0.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,2.29109382629395,1189.97277832031,55.4680824279785,0.438211113214493,9.76204872131348,25.9971752166748,0.5,12.0,88.5704650878906,0.0,42.3762092590332,0.736499011516571,0.0,84.4142150878906,595.342407226562,0.0,1.02304577827454,-1.27579998970032,6.0,4.0,5.0154275894165,-182.087829589844,46.15,0.0,1.18211340904236,-19.9356021881104,3.28099989891052,0.0,0.0,8.0,0.837394177913666,3.7177,20.3136005401611,0.0672890469431877,-0.519023835659027,57.4537887573242,0.0,1.79911375045776,0.830688774585724,12.3688888549805,-0.0902837142348289,3.30192732810974,308.203991889954,0.0,0.0294627826660872,0.0,7.42439746856689,0.398305952548981,0.0,0.0548540242016315,2.95090103149414,-0.283496201038361,3.88759779930115,0.815522313117981,0.0733043998479843,1.75914323329926,0.0,124.789985656738,0.0384317636489868,5.0,0.0,0.321975260972977,-269.181427001953,8.99367046356201,5.0,0.0,-29.4709091186523,0.175373822450638,5.85506391525269,4.44912719726562,0.0555555559694767,2.0,3.85796165466309,1.62766563892365,81.1078033447266,20.0398807525635,0.0625,2.53094530105591,93.1712036132812,1.0,13.0,46.1500015258789,3.93795084953308,0.07382932305336,1.64000129699707,644.0,0.283022969961166,373.170684814453,14.2422885894775,0.0,1.04504311084747,0.97466778755188,804.957336425781,0.18447770178318,0.117851130664349,0.5744309425354,17.5857944488525,0.222222223877907,0.0,-0.397932350635529,1.44373798370361,0.312285453081131,2473.05004882812,0.88009786605835,-0.0435670018196106,1.78301441669464,4.0,0.15946426987648,92.762,0.48851203918457,11.0,27.8723449707031,15.9989385604858,28.3209190368652,0.52,0.0,29.0,0.0,-0.378762751817703,34.0953903198242,1.75804543495178,54.0,1.34846448898315,3.0,32.8735809326172,20.3136,0.0,11.8900003433228,30.9851036071777,12.3688888888889,4.0,0.666666686534882,0.517014861106873,0.0,7.42439737034332,0.443470031023026,4.0,9.20195770263672,0.0,14.9108333587646,0.0,7.28209543228149,11.9529457092285,0.16666667163372,0.222013667225838,2.0,5.86873388290405,8.0,3.0,194.05680847168,0.0,4.37867212295532,0.119902104139328,426.870239257812,13.0,3.17443227767944,1459.15417480469,551.660217285156,1.0,5.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,92.7312393188477,16.2306079864502,0.417366832494736,6.7030177116394,8.70396137237549,0.5,2.0,4.95803165435791,0.0,10.3636560440063,0.182246178388596,0.0,23.8973159790039,325.963256835938,0.0,0.207735031843185,-0.666599988937378,0.0,0.0,3.12324786186218,-8.7711238861084,32.67,0.0,0.040824830532074,-2.45341062545776,0.46000000834465,0.0,0.0,2.0,0.0585289783775806,0.7015,5.14285707473755,0.111397512257099,-0.0315862894058228,15.3763437271118,0.0,0.492799282073975,0.644001483917236,2.34375,0.032451119273901,0.0,92.0569982528687,0.0,0.111803397536278,0.0,1.1851851940155,-0.0246056914329529,0.0,0.0500000007450581,0.594861328601837,-0.00552362622693181,0.20412415266037,0.775088429450989,0.020412415266037,0.284483700990677,0.0,73.3129119873047,0.0267022754997015,3.0,1.0,0.100000001490116,-26.9083213806152,2.51502966880798,3.0,0.0,-7.52664756774902,0.443878471851349,1.74241960048676,1.53836715221405,0.0,0.0,1.19792556762695,0.444355547428131,0.0,4.12564039230347,0.0,0.782087981700897,23.9046993255615,1.0,1.0,32.6699981689453,0.0,0.122495785355568,0.157735019922256,44.0,0.136792168021202,82.3547286987305,2.12768721580505,0.0,0.0,0.040824830532074,30.2269763946533,0.224911570549011,0.144337564706802,0.0,2.83717155456543,0.102062076330185,0.0,-0.0825501680374146,1.41795992851257,0.102062076330185,183.029998779297,1.0,-0.0230904780328274,0.0,0.0,0.097747191786766,24.3822,0.413945019245148,4.0,8.49444484710693,15.9949169158936,8.24582481384277,0.142857142857143,1.0,4.0,0.0,-0.162973523139954,9.21820735931396,1.49035620689392,15.0,0.459586054086685,1.57000005245209,4.99655437469482,5.14285714285714,1.0,11.8999996185303,2.66418385505676,2.34375,0.0,0.20412415266037,0.586648046970367,1.0,1.18518518518519,2.72611689567566,2.0,2.55873084068298,0.0,4.24264049530029,0.0,2.05209517478943,0.0,0.0,0.372879594564438,0.0,1.41861128807068,3.0,1.0,10.5879726409912,,0.492799282073975,0.0,179.337432861328,1.0,0.20412415266037,119.639556884766,252.650344848633,1.0,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.144337564706802,123.144004821777,23.0935363769531,0.297429203987122,6.49152898788452,10.8775367736816,0.400000005960464,2.0,5.72083425521851,0.0,10.9596557617188,0.105219885706902,0.0,31.2521152496338,318.647644042969,0.0,0.119935870170593,-0.820699989795685,0.0,0.0,3.01718497276306,-15.7098379135132,41.9,0.0,0.105219885706902,-4.12360382080078,0.564999997615814,0.0,0.0,2.0,0.135464951395988,0.6331,6.125,0.103091724216938,-0.0385059863328934,16.1783447265625,0.0,0.492799282073975,0.551067411899567,3.11111116409302,-0.0434911251068115,0.0,108.055997848511,0.0,0.0,0.0,1.79999995231628,0.0417371280491352,0.333333343267441,0.0456435456871986,0.594861328601837,-0.0228160358965397,0.492799282073975,0.725726664066315,0.020412415266037,0.364808857440948,0.0,92.5830535888672,0.0322242379188538,4.0,1.0,0.0577350258827209,-46.539722442627,2.67005133628845,4.0,0.0,-12.2160005569458,0.546015024185181,1.69775724411011,1.4988009929657,0.0,0.0,1.07511615753174,0.673548519611359,18.9099655151367,4.52091217041016,0.0,0.647994935512543,25.5237998962402,0.666666686534882,1.0,41.9000015258789,0.0,0.141729697585106,0.398262977600098,60.0,0.174036517739296,82.6930236816406,2.55604243278503,0.0,0.0,0.0730223581194878,41.5681953430176,0.274273335933685,0.0,0.0166666675359011,3.67179536819458,0.102062076330185,0.0,-0.137871935963631,1.28833425045013,0.0721687823534012,200.039993286133,0.943980038166046,-0.0361893773078918,0.0,0.0,0.0981993824243546,25.4672,0.433805853128433,4.0,10.2689142227173,15.9977855682373,9.96519756317139,0.125,1.0,7.0,0.0,-0.30132383108139,11.2696714401245,10.3251256942749,16.0,0.466068595647812,1.46000003814697,8.9372091293335,6.125,1.0,11.9969358444214,3.83036923408508,3.11111111111111,0.0,0.20412415266037,0.557099223136902,1.0,1.8,0.454635232686996,2.0,2.91228413581848,0.0,3.96540641784668,0.0,2.30209517478943,0.0,0.0,0.331526249647141,0.0,1.59538793563843,4.0,0.0,12.0272541046143,0.0,1.10517168045044,0.0560199655592442,152.391494750977,1.0,0.348461717367172,169.683731079102,244.974548339844,1.0,1.0
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.967147946357727,325.827911376953,19.1039123535156,0.477938860654831,8.06334781646729,12.234637260437,0.25,2.0,22.5231266021729,0.0,27.8549671173096,0.182246178388596,0.0,37.0988121032715,487.31201171875,0.0,0.207735031843185,-2.97059988975525,0.0,0.0,3.46332454681396,-29.3977222442627,32.67,0.0,0.182246178388596,-3.34748029708862,4.59000015258789,0.0,0.0,2.0,0.0583857148885727,3.8223,13.0666666030884,0.120496101677418,-0.0322742648422718,40.1250305175781,0.0,0.492799282073975,0.720463633537292,9.2421875,0.0289573762565851,0.0,188.144995689392,0.0,0.0,0.0,6.97577857971191,-0.0211942940950394,0.0,0.0,0.594861328601837,-0.00434269849210978,0.492799282073975,0.84377670288086,0.0,0.668622851371765,0.0,76.1294860839844,0.0251063741743565,3.0,1.0,0.100000001490116,-60.3262825012207,6.51502990722656,3.0,0.0,-6.86927556991577,0.205598652362823,4.57084655761719,3.13950681686401,0.0,0.0,3.19792556762695,8.82446479797363,0.0,8.77278137207031,0.0,2.19630146026611,47.1974983215332,0.333333343267441,1.0,32.6699981689453,0.0,0.0567370988428593,1.5070766210556,196.0,0.141226142644882,200.374176025391,4.57618856430054,0.0,0.0,1.03317749500275,158.779861450195,0.156223297119141,0.0,0.70759528875351,5.96208524703979,0.0,0.0,-0.123793967068195,1.50572729110718,0.0,1311.03002929688,1.0,-0.0140962572768331,0.0,0.0,0.097393698990345,61.3182,0.475244581699371,12.0,16.4944458007812,15.9949188232422,16.2458248138428,0.0666666666666667,1.0,17.0,0.0,-0.163036152720451,17.2182064056396,0.0,39.0,1.05708587169647,2.45000004768372,18.3289241790771,13.0666666666667,1.0,11.8999996185303,18.3289241790771,9.2421875,0.0,0.20412415266037,0.552543818950653,1.0,6.9757785467128,0.0677776038646698,10.0,5.38715791702271,0.0,22.045597076416,0.0,4.05209493637085,0.0,0.0,0.357869058847427,0.0,2.83282470703125,3.0,1.0,46.4830360412598,0.0,1.98017168045044,0.0,335.053039550781,1.0,1.38397324085236,386.154205322266,411.182525634766,1.0,0.0
+InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,1.96817409992218,946.450561523438,61.9859046936035,0.453981220722198,11.4791316986084,29.1024074554443,0.444444447755814,4.0,46.642993927002,0.0,28.2301406860352,1.36811327934265,0.0,83.3954544067383,404.996643066406,0.25,2.00336980819702,-1.32780003547668,16.0,3.0,4.08575487136841,-198.257766723633,81.65,0.0,2.08462643623352,-18.0793380737305,-0.587999999523163,1.0,0.0,2.0,0.549318730831146,0.735799999999999,16.84375,0.121154434978962,-0.271008849143982,44.731861114502,0.0,3.54271817207336,0.818222939968109,7.2664361000061,-0.011630610562861,1.65096366405487,294.179993629456,0.0,0.111803397536278,0.0,4.11033010482788,-0.020808283239603,0.0,0.103113204240799,6.48503160476685,0.0313578136265278,8.03734683990479,0.724111676216125,0.069741427898407,1.72144591808319,2.0,151.683319091797,0.0529327392578125,5.0,0.0,0.808241426944733,-360.599975585938,7.13015699386597,7.0,0.0559016987681389,-32.8834953308105,0.160570204257965,5.53765869140625,3.86907172203064,0.0974764600396156,3.0,3.79800224304199,1.76305282115936,144.803100585938,12.9048719406128,0.0,2.77125000953674,80.2148971557617,0.800000011920929,5.0,81.6500015258789,0.0,0.0888064578175545,1.54632544517517,341.0,0.184273064136505,218.884323120117,7.47231721878052,0.0,0.0,0.97493827342987,520.358276367188,0.275888323783875,0.288675129413605,0.577849209308624,16.0004978179932,0.272165536880493,4.0,-0.655875086784363,1.39035391807556,0.272165536880493,1474.08996582031,0.736625730991364,-0.0598099492490292,0.0,3.0,0.164874985814095,70.2988,0.512578725814819,6.0,27.9384860992432,19.0006065368652,27.8774909973145,0.208333333333333,2.0,30.0,1.30587530136108,-0.381808757781982,40.0928497314453,0.603617131710052,42.0,1.56348240375519,1.89999997615814,36.0095252990723,16.84375,2.87443280220032,11.9974155426025,43.3934097290039,7.26643598615917,5.0,1.85306262969971,0.423793911933899,0.0,4.11032990805841,0.528472244739532,0.0,9.86524486541748,0.0,8.80267429351807,0.144337564706802,7.78614473342896,8.40223407745361,0.308925569057465,0.299814820289612,0.0,6.83472537994385,6.0,7.0,104.749603271484,0.0,4.08220100402832,0.263374269008636,246.43310546875,5.0,3.17876505851746,1307.05053710938,398.116424560547,2.0,0.0
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.619699478149414,569.750244140625,64.2398452758789,,7.75269746780396,27.4696350097656,0.444444447755814,6.0,,0.0,10.3912420272827,0.265279024839401,0.0,114.758331298828,411.273712158203,0.0,0.263820767402649,-0.309399992227554,5.0,2.0,3.3362238407135,-202.105255126953,127.43,1.0,0.180461868643761,-19.7512626647949,2.30399990081787,1.0,0.0,1.0,0.42872342467308,1.1273,12.0714282989502,,-0.199100345373154,22.168758392334,0.0,1.7140154838562,,5.77777767181396,-0.135763257741928,0.825481832027435,192.089996337891,0.550321221351624,0.0340206921100616,1.0,4.3878116607666,0.24694661796093,0.793700516223907,0.0348563715815544,1.81269025802612,-0.077753022313118,1.80959224700928,0.602271556854248,0.0299908090382814,1.06068336963654,0.0,213.641418457031,0.0511392243206501,6.0,2.0,0.213915511965752,-376.252014160156,3.40177464485168,5.0,0.0,-36.7702102661133,0.223942279815674,2.15172076225281,,0.00878410506993532,2.0,1.15478324890137,0.0957283601164818,125.880256652832,,0.0,0.666757762432098,23.0333995819092,0.800000011920929,4.0,127.430000305176,0.0,0.168795615434647,0.310281664133072,194.0,,173.77604675293,,0.0,0.0,0.150962010025978,306.043579101562,0.397728472948074,0.117851130664349,0.0548231154680252,14.7554235458374,0.151374712586403,1.0,-0.700454711914062,,0.243120849132538,218.080001831055,0.765653312206268,-0.0684537589550018,0.0,0.0,0.278227478265762,48.6152,,0.0,18.5378284454346,16.0169982910156,17.1279373168945,0.285714285714286,0.0,14.0,1.0,-0.33490201830864,23.1200561523438,4.73219537734985,20.0,,1.24000000953674,18.344783782959,12.0714285714286,0.365148365497589,11.9989995956421,15.0448522567749,5.77777777777778,0.0,1.11237239837646,,1.0,4.38781163434903,1.08291244506836,3.0,6.00792503356934,0.0,1.65096366405487,0.0,3.91844439506531,4.14186000823975,0.16666667163372,,0.0,2.79609513282776,14.0,4.0,,0.0,1.77061343193054,0.234346702694893,109.871124267578,4.0,1.31662976741791,946.002258300781,323.512542724609,1.0,0.0
+InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,1.36769187450409,457.035888671875,38.9967994689941,0.335283130407333,10.5141019821167,19.3268566131592,0.5,1.0,30.935001373291,0.0,23.1405181884766,1.30808699131012,2.0,84.1011199951172,495.2978515625,0.333333343267441,2.06618690490723,0.484200000762939,6.0,1.0,3.4320969581604,-98.9514999389648,52.98,1.0,2.28798365592957,-10.685791015625,1.36800003051758,0.0,0.0,4.0,0.26007816195488,1.7786,14.4099721908569,0.126986294984818,-0.158165335655212,39.1194801330566,0.0,2.80392289161682,0.78497314453125,6.43787002563477,0.0437495745718479,2.94168281555176,230.161994934082,0.142857149243355,0.0,1.0,3.32179927825928,0.0449223928153515,0.0,0.0654083490371704,4.99121141433716,-0.114078253507614,6.55738353729248,0.715032994747162,0.114277958869934,0.841291904449463,0.0,154.809707641602,0.0355760417878628,5.0,2.0,0.668660879135132,-182.145645141602,6.09103918075562,5.0,0.0,-19.669942855835,0.233412593603134,4.72973823547363,2.38521790504456,0.135838285088539,5.0,3.27039837837219,0.23444963991642,47.9569931030273,11.0672388076782,0.25,2.49168848991394,73.8518981933594,1.0,3.0,52.9799995422363,2.98093318939209,0.199045017361641,1.42127394676208,279.0,0.243119835853577,211.024703979492,7.27663326263428,0.0,3.26598644256592,0.754258751869202,248.286956787109,0.284967005252838,0.0,0.32911878824234,10.4994077682495,0.157617628574371,0.0,-0.335285812616348,1.28394985198975,0.241395398974419,990.049987792969,0.911722838878632,-0.0362075790762901,0.0,0.0,0.23428700864315,64.4639,0.483809441328049,2.0,20.6289024353027,16.0168743133545,21.076473236084,0.157894736842105,2.0,28.0,0.0,-0.275275141000748,28.9346904754639,7.67766094207764,35.0,1.40538763999939,2.33999991416931,31.3496513366699,14.409972299169,1.0,11.9989995956421,29.8476505279541,6.43786982248521,5.0,1.145756483078,0.464857310056686,1.0,3.32179930795848,2.99839520454407,2.0,7.53480291366577,0.0,6.97049140930176,0.0,6.30224084854126,9.5262804031372,0.317509919404984,0.215520590543747,2.0,5.36687803268433,9.0,3.0,66.394645690918,0.0,3.69942998886108,0.0882771536707878,233.635437011719,3.0,2.19055509567261,639.181518554688,388.445129394531,1.0,0.0
+InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,2.17660784721375,,,,9.23913860321045,,0.5,4.0,,0.0,20.7040691375732,0.586177706718445,0.0,,,0.0,0.709533154964447,-0.344099998474121,11.0,5.0,3.41711711883545,,162.81,2.0,0.65148651599884,,1.70799994468689,2.0,0.0,4.0,0.732638657093048,2.7788,18.3402652740479,,-0.532015383243561,36.6379318237305,0.0,3.07525610923767,,8.203125,0.327486306428909,6.34884834289551,296.157994270325,0.814325273036957,0.0340206921100616,2.0,5.55149745941162,-0.145696371793747,0.872871577739716,0.0434052012860775,4.62275695800781,-0.0514290630817413,5.64115619659424,,0.0508345440030098,,0.0,,,9.0,2.0,0.488340705633163,,5.8409686088562,8.0,0.0,,,3.9720447063446,,0.0205692183226347,2.0,2.12755227088928,0.118404813110828,,,0.125,1.39950120449066,32.3064994812012,1.0,4.0,162.809997558594,0.534522473812103,,0.76995187997818,356.0,,,,0.0,3.29121708869934,0.457437932491302,,,0.117851130664349,0.236771956086159,,0.20412415266037,0.0,,,0.407100260257721,627.109985351562,,,0.0,2.0,0.278107702732086,77.1466,,0.0,28.0322742462158,16.0000076293945,27.2633380889893,0.173913043478261,0.0,29.0,4.0612621307373,-0.372277289628983,40.1103553771973,,32.0,,1.46000003814697,35.4770164489746,18.3402646502836,0.817190229892731,11.9962329864502,38.2806015014648,8.203125,0.0,2.05807828903198,,2.0,5.55149744338934,,3.0,10.0355644226074,0.0,1.0,0.0,6.67153072357178,4.26370668411255,0.25,,2.0,5.80589246749878,20.0,7.0,,0.0,4.12524223327637,,,4.0,3.39449071884155,,,2.0,0.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.32471287250519,254.177444458008,51.3154640197754,0.302581906318665,10.3384552001953,20.2299842834473,0.444444447755814,0.0,23.9726657867432,0.0,10.4520702362061,1.29506874084473,0.0,117.114166259766,433.422637939453,0.0,1.27869057655334,0.759599983692169,12.0,6.0,6.11198806762695,-132.960205078125,52.04,0.0,1.53364551067352,-14.6725120544434,1.55599999427795,0.0,0.0,0.0,0.0893483683466911,3.8248,12.4567470550537,0.000728258048184216,-0.0188184101134539,34.3479309082031,0.0,3.11453151702881,0.764797151088715,5.10416650772095,-0.0431985817849636,5.26933193206787,243.05199432373,0.0,0.0,0.0,2.83111119270325,0.0187403708696365,0.0,0.0481125228106976,3.48781371116638,0.00408648420125246,4.9586329460144,0.474327027797699,0.106388509273529,0.538505494594574,0.0,248.12043762207,0.0428596548736095,2.0,0.0,0.660660147666931,-281.692169189453,5.43731164932251,2.0,0.0,-31.0854816436768,0.264956295490265,4.28698444366455,2.18034934997559,0.136886715888977,6.0,2.98888921737671,0.576992154121399,38.5826835632324,13.1272668838501,0.0,1.7744802236557,76.0034027099609,0.800000011920929,1.0,52.0400009155273,0.0,0.10936301201582,1.23432004451752,230.0,0.3748839199543,105.674850463867,10.9373579025269,0.0,0.0,0.65843939781189,119.973106384277,0.525672972202301,0.0,0.351151168346405,9.54866027832031,0.136082768440247,0.0,-0.596798717975616,1.33837532997131,0.350732952356339,489.040008544922,0.91825795173645,-0.0658583268523216,0.0,0.0,0.136612713336945,70.7228,0.538832366466522,0.0,32.1454849243164,34.970157623291,21.2358455657959,0.0588235294117647,0.0,24.0,0.0,-0.301806002855301,32.4716911315918,5.13477373123169,26.0,0.00956003833562136,2.33999991416931,37.3562355041504,12.4567474048443,0.0,11.9985237121582,24.1393203735352,5.10416666666667,10.0,1.27614235877991,0.496960997581482,0.0,2.83111111111111,2.38546323776245,0.0,7.05539989471436,2.0,5.46963167190552,0.0,5.94414329528809,15.0080585479736,0.416666656732559,0.166093170642853,0.0,4.03467750549316,14.0,2.0,37.3279151916504,2.0,3.39886808395386,0.0817420557141304,-24.2355556488037,1.0,2.18593811988831,535.86962890625,223.884887695312,0.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.19245009124279,99.6232147216797,23.9438304901123,0.117646478116512,7.63876724243164,9.21595287322998,0.5,2.0,8.9408130645752,0.0,8.90844917297363,0.382407605648041,0.0,60.735294342041,360.2734375,0.0,0.314776986837387,0.595399975776672,6.0,2.0,3.5094678401947,-31.5643577575684,45.82,0.0,0.308771222829819,-5.30606269836426,3.21700000762939,0.0,0.0,1.0,0.0585465095937252,2.4264,8.10000038146973,0.0136769022792578,-0.000107118183223065,19.6915512084961,0.0,1.44868838787079,0.607918739318848,3.40828394889832,-0.0188273601233959,0.333333343267441,130.081996917725,0.5,0.0,0.0,2.28571438789368,-0.0142387691885233,0.0,0.0277777779847383,1.40419375896454,0.00449582654982805,1.49826681613922,0.532074570655823,0.0402003787457943,0.276521116495132,0.0,168.581115722656,0.0255804397165775,2.0,2.0,0.278470069169998,-87.6122283935547,2.91012239456177,0.0,0.0,-14.727876663208,0.243821561336517,2.09265899658203,1.66876113414764,0.0124225998297334,4.0,1.24478983879089,0.354501157999039,0.0,6.75047397613525,0.0,0.666479587554932,8.38790035247803,1.0,1.0,34.1399993896484,1.63299322128296,0.243258088827133,0.441318511962891,88.0,0.304337441921234,69.061653137207,4.98938751220703,0.0,1.0,0.176395237445831,35.8915977478027,0.4679254591465,0.0,0.0202860198915005,3.32026290893555,0.0833333358168602,0.0,-0.243182599544525,1.11897313594818,0.131445854902267,199.029998779297,1.0,-0.0408797189593315,0.0,0.0,0.175347775220871,40.001,0.527215540409088,0.0,11.9089260101318,16.0168704986572,11.2731170654297,0.1,0.0,11.0,0.0,-0.275414377450943,14.7710237503052,10.7975482940674,17.0,0.0923255681991577,1.89999997615814,12.660737991333,8.1,0.0,11.9989995956421,7.49455308914185,3.40828402366864,5.0,0.788675129413605,0.474111139774323,0.0,2.28571428571429,1.60652911663055,0.0,4.26396894454956,0.0,3.30192732810974,0.0,3.00332260131836,5.65685415267944,0.16666667163372,0.247206509113312,1.0,1.95252978801727,9.0,0.0,16.4599990844727,0.0,1.44913530349731,0.0,23.1112155914307,1.0,0.919957399368286,187.235443115234,191.692321777344,0.0,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,6.140625,0.0,70.9697036743164,0.353641510009766,17.4356994628906,0.0,0.333333343267441,0.0,15.3650522232056,0.0,5.03999996185303,23.7589130401611,0.0,224.266525268555,473.56787109375,0.0,53.3493461608887,5.84999990463257,0.0,0.0,9.8203125,-404.269012451172,0.0,0.0,110.983833312988,-33.6089706420898,6.35799980163574,0.0,0.0,0.0,0.602841317653656,6.223,14.3520708084106,0.257881075143814,0.102716021239758,43.7599983215332,0.125,19.625,0.588476479053497,2.33333325386047,-0.126361042261124,0.0,545.545986175537,0.0,0.941946685314178,0.0,0.478709995746613,-0.694082379341125,0.0,4.06130933761597,42.875,0.196705862879753,86.328125,0.0,13.5892601013184,0.0,0.0,473.56787109375,0.0,0.0,0.0,5.75434112548828,-853.66650390625,10.3033609390259,0.0,0.888375282287598,-70.9697036743164,0.0877137333154678,13.6068620681763,2.13744854927063,8.13638210296631,0.0,17.2899150848389,34.2224998474121,0.0,6.87090015411377,0.0,15.9015398025513,92.3588027954102,0.5,0.0,0.0,0.0,0.126115366816521,13.7587175369263,232.0,0.0732738450169563,0.0,2.96157622337341,0.125,0.0,10.7297611236572,0.0,1.0,0.875,7.26495933532715,0.0,3.5625,0.0,-1.80262756347656,1.16490066051483,11.3125,214.119995117188,1.0,-0.149861738085747,0.0,0.0,0.228884190320969,97.546,0.410150408744812,0.0,114.553039550781,34.9799118041992,49.4208488464355,0.0,0.0,78.0,0.0,-0.189675450325012,133.881103515625,3.34200167655945,22.0,1.77187514305115,1.24000000953674,318.319915771484,14.3520710059172,0.0,11.9985313415527,321.417358398438,2.33333333333333,0.0,5.0,0.401108771562576,0.0,0.478710002519526,0.0,2.0,12.25,0.0,0.0,0.75,15.0,0.0,6.40625,0.311087131500244,0.0,13.75,0.0,0.0,33.4523048400879,12.0,11.8125,0.0,-473.56787109375,0.0,9.125,853.66650390625,0.0,0.0,0.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,1.62775564193726,489.998413085938,49.7296447753906,0.43514958024025,9.98411464691162,17.7366561889648,0.5,2.0,31.9397869110107,0.0,20.5208988189697,1.17214870452881,1.0,66.1103286743164,326.356811523438,0.0,1.54383063316345,0.276100009679794,11.0,3.0,4.37377738952637,-102.336097717285,75.02,2.0,2.00089716911316,-14.7231845855713,0.381000012159348,1.0,1.0,4.0,0.489242106676102,0.0883,13.4320983886719,0.0963851436972618,-0.169310256838799,35.0611038208008,0.0,3.26715970039368,0.914157330989838,5.32544374465942,0.0462423600256443,6.63197565078735,220.142994880676,0.94494080543518,0.0,2.0,2.55999994277954,-0.407505929470062,0.0,0.0414556711912155,5.18520259857178,0.376046687364578,7.75214290618896,0.687841296195984,0.0965318158268929,1.06475031375885,0.0,143.655548095703,0.0385411605238914,3.0,2.0,0.576763868331909,-222.372940063477,5.53851985931396,5.0,0.0,-31.9929904937744,0.213853999972343,4.11751079559326,3.82734775543213,0.0959113389253616,2.0,2.97862076759338,0.0762312114238739,133.843505859375,10.6269121170044,0.16666667163372,2.02296876907349,63.1978988647461,1.0,2.0,70.5,2.436678647995,0.174916356801987,1.48792099952698,204.0,0.15759402513504,145.674011230469,5.77528762817383,0.0,3.02611374855042,0.867717504501343,225.497436523438,0.312158733606339,0.0,0.424282401800156,8.16241455078125,0.113402299582958,0.0,-0.483208984136581,1.37244856357574,0.314383894205093,752.049987792969,0.709162533283234,-0.0695197060704231,0.0,2.0,0.27084031701088,61.431,0.466995984315872,2.0,20.0433826446533,15.9969272613525,19.8272018432617,0.111111111111111,1.0,29.0,0.0,-0.331128239631653,29.4599361419678,4.66518449783325,31.0,1.02427637577057,2.23000001907349,32.9862174987793,13.4320987654321,0.5,11.988395690918,31.4238185882568,5.32544378698225,4.0,1.3893735408783,0.470302999019623,0.0,2.56,0.594095408916473,0.0,7.41695213317871,0.0,1.96925938129425,0.0,6.12906551361084,9.57081317901611,0.416814535856247,0.360156148672104,2.0,5.04838275909424,9.0,5.0,65.2073364257812,0.0,4.15119504928589,0.290837466716766,172.889236450195,2.0,3.02827024459839,712.371337890625,316.544769287109,2.0,0.0
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,1.077632188797,,,,9.82960891723633,,0.444444447755814,2.0,,0.0,12.0112419128418,0.661933183670044,0.0,,,0.0,0.826438367366791,-0.625999987125397,10.0,4.0,3.40932416915894,,138.14,0.0,0.70060408115387,,0.989000022411346,0.0,0.0,2.0,0.369802713394165,2.1201,11.484375,,-0.196324601769447,26.0267581939697,0.0,2.38468384742737,,4.88842964172363,-0.0423004776239395,2.52506470680237,220.168997764587,0.5,0.113077633082867,0.0,2.57142853736877,0.155019819736481,0.666666686534882,0.111281804740429,3.01090502738953,-0.122808493673801,3.33648824691772,,0.119003258645535,,0.0,,,5.0,2.0,0.35037836432457,,4.75172996520996,5.0,0.0,,,3.43533277511597,,0.0239986199885607,3.0,2.42537569999695,0.391876012086868,,,0.0,1.62788236141205,20.8824996948242,0.800000011920929,3.0,138.139999389648,0.0,,0.845230400562286,215.0,,,,0.0,0.0,0.508405804634094,,,0.235702261328697,0.251451313495636,,0.287457466125488,1.0,,,0.499262422323227,274.079986572266,,,0.0,0.0,0.277917504310608,56.4481,,0.0,24.89111328125,31.9720726013184,22.1354160308838,0.1875,0.0,18.0,0.5,-0.332738518714905,31.9098377227783,,21.0,,1.35000002384186,26.0728435516357,11.484375,0.338061690330505,11.9989995956421,22.8837566375732,4.88842975206612,0.0,1.03745746612549,,0.0,2.57142857142857,,4.0,6.42463445663452,1.0,1.31037068367004,0.0,5.28236150741577,5.69378614425659,0.25,,0.0,3.99895071983337,15.0,3.0,,0.0,2.63897085189819,,,3.0,2.04432225227356,,,2.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,187.474060058594,30.9507808685303,0.266643792390823,6.08470726013184,12.9804983139038,0.400000005960464,7.0,6.69952726364136,0.0,11.6196556091309,0.0680413842201233,0.0,36.345329284668,305.200988769531,0.0,0.0580769516527653,0.862399995326996,0.0,0.0,3.96330833435059,-25.7023963928223,26.3,2.0,0.0240562614053488,-6.55463838577271,0.955999970436096,0.0,0.0,2.0,0.272876739501953,0.7355,7.0,0.0295267812907696,-0.183973640203476,15.7383441925049,0.0,0.492799282073975,0.741032481193542,4.16666650772095,0.0750105679035187,0.0,92.0529975891113,0.0,0.0,1.0,3.83999991416931,-0.0217447988688946,0.5,0.0,0.40824830532074,-0.00594064220786095,0.20412415266037,0.726812422275543,0.0,0.513981342315674,0.0,99.6448287963867,0.0355875007808208,2.0,1.0,0.0481125228106976,-70.4660263061523,2.10095357894897,2.0,0.0,-17.9702816009521,0.441959112882614,0.956172466278076,0.864230692386627,0.0,0.0,0.453263133764267,0.743733763694763,59.5478019714355,7.13775205612183,0.200000002980232,0.201184466481209,26.3542995452881,0.666666686534882,3.0,26.2999992370605,2.0,0.403482526540756,0.0589255653321743,45.0,0.387045800685883,96.6963424682617,6.06276655197144,0.0,0.81649661064148,0.0,68.3809356689453,0.273187577724457,0.0,0.0,4.73462104797363,0.0,0.0,-0.193190559744835,1.36950576305389,0.0,154.020004272461,0.836742997169495,-0.0492675602436066,0.0,3.0,0.285360097885132,26.83,0.58952671289444,1.0,8.54893779754639,15.9959173202515,6.99627590179443,0.5,0.0,5.0,0.0,-0.31257238984108,7.77074480056763,4.36751317977905,15.0,0.210754841566086,1.78999996185303,5.99627590179443,7.0,0.0,11.789999961853,3.33209204673767,4.16666666666667,1.0,0.288675129413605,0.513335287570953,0.0,3.84,3.40064716339111,0.0,2.30209517478943,0.0,0.333333343267441,0.0,1.47839784622192,1.41421353816986,0.0,0.121078833937645,1.0,0.696923434734344,5.0,2.0,14.9415559768677,0.0,0.20412415266037,0.163257017731667,165.459121704102,3.0,0.0,257.940093994141,265.103942871094,0.0,1.0
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,131.589950561523,32.8666534423828,0.445654660463333,8.25900745391846,9.10039806365967,0.5,8.0,8.70483875274658,0.0,14.8452768325806,0.31622776389122,0.0,48.6115837097168,338.016235351562,0.0,0.47037199139595,1.65050005912781,0.0,0.0,5.33647203445435,-32.0682182312012,4.44,0.0,0.253546267747879,-8.12157726287842,1.59300005435944,0.0,0.0,4.0,0.194723755121231,-0.0213,8.0,0.126810878515244,-0.0948336124420166,21.5947227478027,0.0,0.40824830532074,0.682194530963898,5.14285707473755,-0.0846392065286636,0.0,144.96799659729,0.0,0.0,0.0,5.0,0.141528129577637,0.0,0.0,0.55258584022522,-0.0368702225387096,0.288675129413605,0.583724737167358,0.0,0.385073065757751,0.0,142.252593994141,0.0266305897384882,0.0,0.0,0.223606795072556,-93.8415603637695,3.68323659896851,0.0,0.0,-23.7662563323975,0.458673775196075,2.43716931343079,1.53754937648773,0.0,0.0,1.27053391933441,2.72415018081665,3.71100640296936,5.6301646232605,0.0,0.97746455669403,38.6747016906738,1.0,4.0,3.24000000953674,1.63299322128296,0.0936203524470329,0.253546267747879,61.0,0.200073301792145,68.1659164428711,3.37864899635315,0.0,0.0,0.143747225403786,44.9678688049316,0.416275262832642,0.0,0.0,3.10985374450684,0.0,0.0,-0.274609535932541,1.34930682182312,0.0,268.029998779297,0.989140450954437,-0.0695474445819855,0.0,2.0,0.105477936565876,40.1947,0.477859914302826,4.0,23.7854957580566,34.9701538085938,11.4020309448242,0.571428571428571,1.0,6.0,0.0,-0.302606374025345,11.2358455657959,1.70214128494263,19.0,0.713966071605682,1.67999994754791,10.8845453262329,8.0,0.0,11.9985771179199,12.8069496154785,5.14285714285714,0.0,0.288675129413605,0.425792247056961,0.0,5.0,0.211984843015671,0.0,2.68252205848694,0.0,2.94168281555176,0.0,1.56294882297516,0.0,0.0,0.273091375827789,1.0,1.12993609905243,0.0,1.0,18.0439414978027,2.0,0.288675129413605,0.0108595564961433,57.2220497131348,4.0,0.144337564706802,225.431503295898,199.474639892578,0.0,0.0
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,262.377685546875,46.4546051025391,0.469813466072083,7.13175678253174,19.7440586090088,0.5,9.0,8.65108108520508,0.0,12.55006980896,0.182246178388596,0.0,30.5030574798584,232.003112792969,0.0,0.1709805727005,-0.987999975681305,0.0,0.0,3.20545434951782,-32.8539390563965,73.13,0.0,0.0705412477254868,-8.94083023071289,-1.692999958992,2.0,0.0,4.0,0.250739067792892,-1.0456,9.0,0.121120013296604,-0.0786714255809784,18.3139305114746,0.0,0.492799282073975,0.704835057258606,6.125,-0.0701884999871254,0.0,124.054997444153,0.56462162733078,0.0,0.0,4.5,0.0912355184555054,0.0,0.0,0.679412364959717,-0.0843341127038002,0.492799282073975,0.727759182453156,0.0,0.78384792804718,0.0,91.1272506713867,0.0589849688112736,5.0,1.0,0.100000001490116,-98.1504669189453,2.64748525619507,5.0,0.0,-26.7105484008789,0.366119414567947,1.48252630233765,1.08753669261932,0.0,0.0,0.831697821617126,0.976144015789032,102.727233886719,6.11876726150513,0.0,0.424317121505737,32.6351013183594,1.0,5.0,73.129997253418,0.0,0.194774657487869,0.136514842510223,70.0,0.275856584310532,81.5413436889648,4.29012537002563,0.0,0.0,0.0223606806248426,87.8257675170898,0.272240787744522,0.0,0.0,6.60893535614014,0.0,0.0,-0.293222516775131,1.52007853984833,0.0,252.050003051758,0.69310450553894,-0.0797972083091736,0.0,2.0,0.17384572327137,31.5396,0.594084858894348,4.0,12.0433835983276,16.0169315338135,9.91000843048096,0.625,1.0,8.0,0.0,-0.395336389541626,9.88239097595215,7.66359901428223,19.0,0.741105139255524,1.35000002384186,10.1034860610962,9.0,1.0,11.9989995956421,9.43529987335205,6.125,0.0,0.20412415266037,0.456180244684219,1.0,4.5,7.85927772521973,0.0,2.85162401199341,0.0,2.94168281555176,0.0,1.9711971282959,0.0,0.0,0.177737876772881,0.0,1.3690824508667,3.0,3.0,18.2276000976562,0.0,0.696923434734344,0.30689549446106,152.475830078125,5.0,0.144337564706802,360.528137207031,243.603088378906,0.0,0.0
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,2.8762583732605,3855.53686523438,133.127670288086,0.488202482461929,11.1920433044434,36.382682800293,0.476190477609634,50.0,207.545303344727,0.0,73.4192123413086,2.86808753013611,10.0,370.494171142578,668.991088867188,0.0,3.33178734779358,-4.60459995269775,0.0,0.0,3.94511389732361,-2106.88452148438,301.45,6.0,3.65672850608826,-100.200004577637,1.73099994659424,7.0,4.0,4.0,1.58742237091064,-3.49139999999999,50.0,0.15790393948555,-0.684777438640594,112.31078338623,0.0,6.76315259933472,0.943778574466705,27.5625,0.217532187700272,18.2536315917969,662.365983009338,7.8836121559143,0.0,6.0,24.1229667663574,0.176066890358925,3.92770051956177,0.0,8.44970035552979,-1.26083564758301,12.2703666687012,0.654615461826324,0.0,3.7225935459137,0.0,357.719116210938,0.0351281650364399,11.0,6.0,1.8962630033493,-2034.23681640625,17.3447036743164,15.0,0.0,-96.7449951171875,0.0690142884850502,13.6074419021606,5.71538829803467,0.191798701882362,0.0,8.61160182952881,21.2023410797119,366.721496582031,28.0978546142578,0.60151731967926,5.67879629135132,161.808502197266,0.90909093618393,31.0,288.510009765625,7.78535652160645,0.0462505519390106,3.60171437263489,1620.0,0.229014441370964,702.206359863281,17.9457035064697,0.0,8.43891620635986,2.13798570632935,3993.22802734375,0.345384538173676,0.0,1.36850333213806,37.681999206543,0.0,0.0,-1.96409392356873,1.3569393157959,0.0,9214.16015625,0.645923495292664,-0.093409113585949,0.333333343267441,20.0,0.283436745405197,170.6585,0.455509811639786,14.0,61.9770240783691,16.0093593597412,54.8117485046387,0.63265306122449,0.0,67.0,0.0,-0.39342188835144,76.2852096557617,1.90451967716217,109.0,4.4367618560791,3.44000005722046,78.1247863769531,50.0,0.0,11.9961042404175,91.8885192871094,27.5625,0.0,4.36735963821411,0.413227051496506,0.0,24.1229672532858,0.10327073931694,20.0,21.4922695159912,1.0,14.2584552764893,0.0,13.6391639709473,35.7020988464355,0.733301997184753,0.203410133719444,4.0,10.2030916213989,3.0,16.0,690.70703125,0.0,7.80283355712891,0.354076534509659,320.274353027344,31.0,4.33341693878174,5889.77392578125,677.993469238281,0.0,2.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0833333358168602,321.533874511719,58.6382713317871,0.440286844968796,7.78607320785522,20.7680206298828,0.428571432828903,11.0,13.7347602844238,0.0,14.7364835739136,0.271764934062958,1.0,62.6688499450684,290.39306640625,0.0,0.280407935380936,-0.342500001192093,0.0,0.0,3.3711256980896,-78.0439987182617,73.13,1.0,0.20635224878788,-15.5555238723755,-1.04100000858307,2.0,0.0,3.0,0.254033863544464,-0.491,11.0,0.0801209285855293,-0.064105212688446,23.167516708374,0.0,0.921654641628265,0.875546514987946,6.69421482086182,-0.0765813440084457,0.0,148.076996803284,0.669432938098907,0.0,0.0,5.28925609588623,0.0156038934364915,0.0,0.0,1.09341299533844,0.00143692304845899,1.17466759681702,0.628568410873413,0.0,0.782781064510345,0.0,152.568649291992,0.050560187548399,5.0,1.0,0.229099437594414,-189.999771118164,3.22244954109192,5.0,0.0,-37.8702507019043,0.315609008073807,2.07832026481628,1.23585224151611,0.0,0.0,1.08756589889526,0.117306247353554,120.365310668945,8.61427783966064,0.0,0.591231405735016,41.4679985046387,0.75,6.0,73.129997253418,1.51967132091522,0.168862283229828,0.267434865236282,105.0,0.332310140132904,106.053596496582,6.68824148178101,0.0,0.200000002980232,0.0949491783976555,132.072738647461,0.371431618928909,0.0,0.0166666675359011,8.53063869476318,0.0,0.0,-0.462558478116989,1.29520893096924,0.0,374.049987792969,0.706968069076538,-0.0921959355473518,0.0,3.0,0.17403319478035,40.6576,0.501187145709991,3.0,14.0433835983276,16.0169315338135,11.910008430481,0.6,1.0,11.0,0.0,-0.39327597618103,13.2144832611084,14.6327676773071,23.0,0.690183877944946,1.57000005245209,13.9889516830444,11.0,1.0,11.9989995956421,12.4355783462524,6.69421487603306,1.0,0.492799282073975,0.353734880685806,1.0,5.28925619834711,3.30225229263306,1.0,3.8120710849762,0.0,2.40685200691223,0.0,2.70689940452576,2.14913988113403,0.0,0.143465578556061,0.0,1.63259243965149,3.0,3.0,28.0538749694824,0.0,1.04337978363037,0.29303190112114,105.621078491211,6.0,0.402368932962418,511.533660888672,258.189727783203,0.0,0.0
+InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,4.33130502700806,763.129455566406,44.8608093261719,0.430824011564255,12.5839948654175,21.9976119995117,0.5,4.0,51.5498733520508,0.0,36.6282081604004,5.0820951461792,4.0,68.5562973022461,532.596374511719,0.0,8.40726089477539,0.554099977016449,0.0,0.0,4.0418062210083,-100.116539001465,43.37,1.0,11.3521718978882,-14.4308004379272,3.77500009536743,0.0,0.0,3.0,0.390694141387939,4.45,17.4156379699707,0.122658342123032,-0.18057207763195,59.3697891235352,0.0,6.69865083694458,0.963443279266357,6.02055168151855,-0.00281045073643327,5.91708946228027,300.2279920578,0.0833333358168602,0.0721687823534012,3.0,2.64412069320679,0.00770367262884974,0.447213590145111,0.327493518590927,11.0493059158325,-0.0109257949516177,15.3331117630005,0.827916026115417,0.699958086013794,1.20905148983002,0.0,108.616027832031,0.0348515510559082,3.0,2.0,2.00180125236511,-158.617980957031,9.74446964263916,3.0,0.20412415266037,-22.8631992340088,0.213890850543976,9.15160655975342,3.02646207809448,0.758997678756714,0.0,8.10033226013184,0.3070268034935,98.5839080810547,14.4276475906372,0.388067483901978,6.73385620117188,91.5783004760742,1.0,2.0,43.3699989318848,5.90816974639893,0.17683082818985,5.28741025924683,472.0,0.250680088996887,329.832275390625,9.63151454925537,0.0,4.98152256011963,3.90157699584961,481.672271728516,0.172083988785744,0.0833333358168602,2.88096141815186,13.8844585418701,0.428855359554291,0.0,-0.251303762197495,1.42095339298248,0.957115232944489,2697.03002929688,0.843810260295868,-0.0362229272723198,0.0,2.0,0.258329272270203,92.264,0.531985521316528,8.0,26.3234062194824,15.9969301223755,28.3283672332764,0.0740740740740741,0.0,48.0,0.0,-0.312500804662704,45.7670211791992,0.292385697364807,54.0,1.76967144012451,3.44000005722046,50.3246421813965,17.4156378600823,0.0,11.8999996185303,41.9925537109375,6.02055164954029,2.0,2.71815133094788,0.458143830299377,0.0,2.64412070759625,4.35433435440063,9.0,11.4497766494751,0.0,10.5026302337646,0.235702261328697,10.0531797409058,20.5622844696045,1.08504247665405,0.20976822078228,3.0,8.49035167694092,3.0,3.0,117.562400817871,0.0,6.93322563171387,0.156189769506454,413.9482421875,2.0,5.38246870040894,921.747436523438,522.564270019531,0.0,1.0
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,2.5759220123291,,,,9.7629337310791,,0.444444447755814,0.0,,0.0,9.88482761383057,1.91560888290405,0.0,,,0.0,1.77332270145416,2.66899991035461,12.0,8.0,6.6611008644104,,18.46,0.0,2.30344223976135,,4.15999984741211,0.0,0.0,0.0,0.523164927959442,6.1982,13.0050001144409,,-0.147959813475609,34.1111717224121,0.0,3.86641621589661,,4.83555555343628,-0.22543115913868,9.51926708221436,317.94199180603,0.0,0.0,0.0,2.40000009536743,-0.067031167447567,0.0,0.0520833320915699,4.97002696990967,0.0605561919510365,8.09933853149414,,0.152568072080612,,0.0,,,2.0,0.0,0.890355944633484,,6.39368438720703,2.0,0.0,,,5.25902843475342,,0.242063492536545,4.0,3.85741233825684,7.12356090545654,,,0.0,2.19124722480774,25.7005996704102,0.800000011920929,0.0,18.4599990844727,0.0,,1.61290204524994,280.0,,,,0.0,0.0,0.932097136974335,,,0.0,0.555804252624512,,0.16666667163372,0.0,,,0.536491930484772,270.059997558594,,,0.333333343267441,0.0,0.168600007891655,73.072,,0.0,50.3999519348145,34.9720077514648,29.1353168487549,0.0,0.0,31.0,0.0,-0.355713248252869,48.2706336975098,,22.0,,2.11999988555908,65.4706115722656,13.005,0.0,11.9985237121582,42.8632583618164,4.83555555555556,0.0,1.60947573184967,,0.0,2.4,,12.0,8.36366748809814,0.0,1.53261888027191,0.0,7.18527793884277,12.8930206298828,0.5,,0.0,5.54163694381714,14.0,0.0,,4.0,5.05364370346069,,,0.0,3.56174755096436,,,1.0,2.0
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,2.53844237327576,278.263854980469,54.9106826782227,0.31678718328476,12.0512847900391,16.5780849456787,0.5,0.0,28.1461296081543,0.0,11.4884490966797,2.17456483840942,0.0,138.216751098633,420.0205078125,0.0,3.44091868400574,1.20550000667572,12.0,7.0,6.01527261734009,-181.79377746582,60.16,0.0,4.74156284332275,-18.8716163635254,1.80400002002716,0.0,0.0,0.0,0.302769124507904,3.5692,13.9591836929321,0.0123744886368513,-0.0717527121305466,38.1115493774414,0.0,4.3491005897522,0.885336756706238,5.080078125,0.0102145653218031,17.2629127502441,373.966993331909,0.200000002980232,0.0,2.0,2.08601188659668,-0.0514332093298435,0.0,0.0614449754357338,7.69994640350342,-0.180026113986969,12.7544097900391,0.429731965065002,0.17352993786335,0.565217971801758,0.0,280.750061035156,0.0336739085614681,3.0,2.0,1.01051509380341,-369.265014648438,7.06558513641357,3.0,0.0,-38.3325996398926,0.228440493345261,5.91639375686646,3.24275827407837,0.262178868055344,5.0,4.4208607673645,1.45323026180267,72.2919769287109,11.5617256164551,0.0,3.58255457878113,86.3414001464844,1.0,0.0,60.1599998474121,0.0,0.148967191576958,2.28682661056519,250.0,0.280363976955414,104.154815673828,8.1758975982666,0.0,0.0,1.42971575260162,136.992767333984,0.570268034934998,0.0,0.776680588722229,8.1615982055664,0.16573129594326,0.0,-0.75006228685379,1.35336148738861,0.453905135393143,442.049987792969,0.853158354759216,-0.077862337231636,0.0,0.0,0.197130918502808,79.5614,0.539448976516724,0.0,107.425109863281,78.91943359375,33.1357192993164,0.0,0.0,38.0,0.0,-0.300641745328903,56.2714385986328,4.0234203338623,26.0,0.143070444464684,2.45000004768372,76.1769180297852,13.9591836734694,0.0,11.9988346099854,118.756385803223,5.080078125,10.0,1.54314255714417,0.497125327587128,0.0,2.08601177003169,0.84326708316803,0.0,8.53448677062988,1.0,3.81983685493469,0.0,7.78956651687622,14.0497217178345,0.656827688217163,0.280473530292511,0.0,6.83024263381958,17.0,3.0,43.5010032653809,0.0,5.66599321365356,0.146841645240784,-69.1876525878906,0.0,3.65047097206116,647.528869628906,211.562408447266,0.0,0.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,154.97282409668,47.6898078918457,0.354787170886993,8.70703887939453,20.9766826629639,0.25,0.0,6.44189834594727,0.0,9.29282760620117,0.20674255490303,0.0,41.8266067504883,214.216461181641,0.0,0.235394597053528,-0.378699988126755,6.0,2.0,4.76155948638916,-36.6985054016113,84.81,2.0,0.176258653402328,-8.30999755859375,-0.27700001001358,1.0,0.0,0.0,0.217491880059242,0.4709,6.125,2.64411603723147e-09,-0.164597168564796,15.6091718673706,0.0,0.741581618785858,0.558733403682709,2.51999998092651,0.126476287841797,0.5,124.123999595642,0.0,0.0,0.0,1.79999995231628,-0.108617559075356,0.0,0.0166666675359011,1.09341299533844,0.037992499768734,1.02022004127502,0.567784607410431,0.0298142395913601,0.498172044754028,0.0,134.454833984375,0.0674311593174934,4.0,0.0,0.191899105906487,-117.970169067383,2.44545483589172,4.0,0.0,-26.7131252288818,0.39274725317955,1.61483955383301,1.93808114528656,0.0,2.0,0.843632221221924,0.143413692712784,96.8664703369141,5.26193475723267,0.0,0.508315861225128,32.684398651123,0.333333343267441,0.0,84.8099975585938,0.0,0.250124216079712,0.229576617479324,54.0,0.22375924885273,54.945987701416,3.3238537311554,0.0,0.0,0.081989161670208,48.209400177002,0.432215422391891,0.0,0.0,6.52548789978027,0.0833333358168602,0.0,-0.379224181175232,1.28824877738953,0.16666667163372,88.0400009155273,0.688615262508392,-0.0858713909983635,0.0,0.0,0.22392526268959,30.9488,0.449119031429291,0.0,15.6221981048584,31.972677230835,10.666618347168,0.0,0.0,7.0,0.5,-0.344622194766998,15.8048448562622,13.9253196716309,12.0,1.39131666188064e-08,1.46000003814697,11.336124420166,6.125,0.0,11.9985370635986,7.77965068817139,2.52,1.0,0.577350258827209,0.48434254527092,0.0,1.8,10.2918643951416,0.0,3.37694931030273,0.0,1.0,0.0,2.19858479499817,2.14913988113403,0.0,0.368321001529694,0.0,1.73736357688904,7.0,2.0,11.7038335800171,0.0,0.971404492855072,0.311384707689285,42.1732559204102,0.0,0.451184451580048,272.942993164062,176.62809753418,1.0,0.0
+InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,1.19747889041901,884.362731933594,104.16423034668,0.406928539276123,9.31863594055176,34.9914131164551,0.454545468091965,9.0,31.4528312683105,0.0,22.7653121948242,1.07959830760956,5.0,149.076675415039,327.614501953125,0.0,1.29679822921753,-1.07469999790192,0.0,0.0,3.55236673355103,-423.451599121094,155.41,0.0,1.42665159702301,-39.5651702880859,-1.57200002670288,5.0,0.0,4.0,0.822011291980743,-2.0775,18.0499992370605,0.110627517104149,-0.318532943725586,37.6026878356934,0.0,3.65507459640503,0.930159211158752,8.44444465637207,-0.120017521083355,7.27411651611328,297.565993309021,2.74945116043091,0.0,1.0,4.4963264465332,0.164539396762848,1.62648916244507,0.0261891391128302,5.42832183837891,-0.395425349473953,7.41556262969971,0.544325649738312,0.0653670728206635,1.54615437984467,0.0,260.634643554688,0.0611764006316662,10.0,1.0,0.53071403503418,-740.331481933594,6.2334156036377,10.0,0.0,-69.1728210449219,0.138348758220673,4.42028713226318,2.17723107337952,0.0991452634334564,0.0,2.9263744354248,1.15498006343842,244.36116027832,11.7163114547729,0.0,1.83934283256531,65.4400024414062,0.833333313465118,6.0,155.410003662109,0.0,0.083375409245491,1.07265913486481,325.0,0.277657568454742,178.079498291016,8.24293422698975,0.0,0.0,0.500965774059296,505.833953857422,0.455674350261688,0.0,0.243076831102371,20.0142383575439,0.0453609228134155,0.0,-1.29434084892273,1.34666216373444,0.200232788920403,916.109985351562,0.572776973247528,-0.120936639606953,0.0,2.0,0.236936092376709,67.052,0.51526814699173,3.0,34.2140007019043,34.9688529968262,25.8545761108398,0.3,1.0,32.0,0.333333343267441,-0.410329908132553,35.5663452148438,4.75953912734985,36.0,1.29614639282227,1.24000000953674,43.9893760681152,18.05,1.41421353816986,11.9962682723999,42.746940612793,8.44444444444444,0.0,1.32572078704834,0.424465477466583,2.0,4.49632653061224,0.0943935886025429,4.0,7.93339157104492,0.0,0.721124768257141,0.0,6.81060647964478,4.38449954986572,0.499979764223099,0.185829058289528,0.0,5.07336950302124,6.0,8.0,66.4307861328125,1.0,3.54913663864136,0.42722299695015,50.7063789367676,6.0,1.90129578113556,1624.69421386719,311.341033935547,1.0,1.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,146.136840820312,39.886661529541,0.133334532380104,6.97365760803223,18.6388072967529,0.5,7.0,6.54187297821045,0.0,9.70365619659424,0.0,0.0,52.5252571105957,328.497009277344,0.0,0.0,1.07599997520447,0.0,0.0,3.51526832580566,-30.4695510864258,17.07,1.0,0.0,-8.23304843902588,1.5110000371933,0.0,0.0,1.0,0.139346495270729,1.3176,7.0,0.0154648581519723,-0.0563381053507328,16.6963443756104,0.0,0.0,0.62628835439682,6.0,-0.012733674608171,0.0,88.0649976730347,0.0,0.0,0.0,6.0,-0.0030517578125,0.0,0.0,0.0,-0.00335530028678477,0.0,0.650153994560242,0.0,0.377149969339371,0.0,135.557189941406,0.0481030382215977,1.0,1.0,0.0,-78.6358184814453,2.14638590812683,1.0,0.0,-21.2478523254395,0.513765335083008,1.04676640033722,1.04007875919342,0.0,0.0,0.493239730596542,1.15777599811554,58.9797286987305,6.76460123062134,0.0,0.220622062683105,32.5885009765625,1.0,2.0,17.0699996948242,1.91925978660583,0.245679840445518,0.0903391689062119,54.0,0.373086482286453,97.6129608154297,5.61990880966187,0.0,0.0,0.0261891391128302,56.6246223449707,0.349846035242081,0.0,0.0,7.2221040725708,0.0,0.0,-0.202943339943886,1.20361518859863,0.0,154.009994506836,0.847785115242004,-0.0548364594578743,0.0,6.0,0.22660993039608,30.018,0.56953239440918,0.0,7.77446889877319,16.0059242248535,6.33209180831909,0.333333333333333,0.0,4.0,0.0,-0.382098793983459,5.33209180831909,30.3017425537109,15.0,0.104613594710827,2.00999999046326,4.33209180831909,7.0,0.0,11.9886989593506,3.33209204673767,6.0,4.0,0.0,0.500748217105865,0.0,6.0,12.3466272354126,0.0,2.06066012382507,0.0,5.67623996734619,0.0,1.20710682868958,0.0,0.0,0.153753161430359,1.0,0.676776707172394,6.0,1.0,13.9179563522339,0.0,0.353553384542465,0.152214884757996,116.362342834473,2.0,0.176776692271233,224.772659301758,251.919540405273,0.0,0.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,91.0071182250977,30.2611846923828,0.405166447162628,6.44725561141968,9.32471370697021,0.5,7.0,4.47349452972412,0.0,7.74403476715088,0.131200969219208,0.0,35.610897064209,233.138229370117,0.0,0.0734002366662025,0.373800009489059,0.0,0.0,3.0316948890686,-17.0008659362793,56.46,0.0,0.0,-6.42179441452026,-0.0560000017285347,0.0,0.0,2.0,0.147364437580109,0.47078,7.0,0.149932727217674,-0.0776967480778694,12.7159652709961,0.0,0.61237245798111,0.406741470098495,4.16666650772095,0.059097658842802,0.0,94.0529985427856,0.0,0.0,0.0,2.66666674613953,-0.0777772441506386,0.0,0.0,0.61237245798111,0.0226941145956516,0.0,0.621490240097046,0.0,0.296703338623047,0.0,116.099403381348,0.0304006282240152,4.0,1.0,0.0707106813788414,-55.4265823364258,1.85312235355377,4.0,0.0,-20.9364719390869,0.504935622215271,0.897412657737732,1.30231940746307,0.0,0.0,0.513527154922485,0.13972644507885,73.5894165039062,3.85870146751404,0.0,0.146703124046326,25.3031997680664,1.0,2.0,56.4599990844727,1.15470051765442,0.486229360103607,0.0,36.0,0.134423971176147,58.4709510803223,1.97783648967743,0.0,0.0,0.0,27.9143981933594,0.378509759902954,0.0,0.0,2.86014747619629,0.0,0.0,-0.180702924728394,1.36351144313812,0.0,79.0400009155273,0.760082185268402,-0.0682575330138206,0.0,2.0,0.232184827327728,23.788,0.567864060401917,1.0,8.85443305969238,16.0168170928955,7.41200971603394,0.333333333333333,1.0,6.0,0.0,-0.269746214151382,7.41200971603394,30.6949443817139,12.0,0.57854562997818,1.35000002384186,7.35654258728027,7.0,1.0,11.9989995956421,4.0517430305481,4.16666666666667,0.0,0.20412415266037,0.390480935573578,1.0,2.66666666666667,6.22354173660278,0.0,2.09077024459839,0.0,0.5,0.0,1.73205077648163,0.0,0.0,0.337501972913742,1.0,0.866025388240814,5.0,2.0,9.8223991394043,0.0,0.0,0.239917784929276,74.5288391113281,2.0,0.0,146.433700561523,190.628234863281,0.0,0.0
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,80.4955825805664,15.2014923095703,0.466929227113724,6.26775693893433,7.55801868438721,0.5,6.0,4.72752046585083,0.0,10.3636560440063,0.199156388640404,0.0,22.8489856719971,306.71142578125,0.0,0.0577350258827209,0.341199994087219,0.0,0.0,2.98603677749634,-7.92043733596802,32.67,0.0,0.0,-2.34434056282043,0.148000001907349,0.0,0.0,2.0,0.061939962208271,0.6195,6.0,0.149746030569077,-0.0365616530179977,13.6163444519043,0.0,0.577350258827209,0.496519386768341,3.20000004768372,0.0336116552352905,0.0,80.0459985733032,0.0,0.0,0.0,3.0,-0.0252580642700195,0.0,0.0,0.288675129413605,-0.00276192044839263,0.0,0.757111489772797,0.0,0.26244729757309,0.0,74.4966812133789,0.0246421173214912,3.0,1.0,0.141421362757683,-25.8237438201904,1.85312235355377,3.0,0.0,-7.64347362518311,0.479591101408005,1.05552649497986,1.20608401298523,0.0,0.0,0.597033798694611,0.116417437791824,0.0,4.02105522155762,0.333333343267441,0.0577350258827209,24.3442993164062,1.0,2.0,32.6699981689453,1.41421353816986,0.128855422139168,0.0,29.0,0.162733852863312,71.2229156494141,2.21283411979675,0.0,0.0,0.0,24.6889152526855,0.242888510227203,0.0,0.0,2.31813073158264,0.0,0.0,-0.0841955691576004,1.33711040019989,0.0,139.029998779297,1.0,-0.0249207317829132,0.0,2.0,0.173511236906052,24.099,0.532968997955322,1.0,7.49444532394409,16.0168151855469,6.24582433700562,0.4,1.0,4.0,0.0,-0.275305658578873,6.05202198028564,1.94926714897156,14.0,0.60213702917099,1.46000003814697,4.8303689956665,6.0,1.0,11.9989995956421,1.33209192752838,3.2,0.0,0.288675129413605,0.337212204933167,1.0,3.0,2.6424560546875,0.0,1.92166829109192,0.0,0.0,0.0,1.39384686946869,0.0,0.0,0.299942165613174,2.0,0.288675129413605,3.0,1.0,10.3555974960327,,0.0,0.0,157.718063354492,2.0,0.0,106.319328308105,232.214752197266,0.0,0.0
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,1.38413953781128,473.187164306641,63.9223670959473,0.306091755628586,10.2970247268677,19.8750381469727,0.5,7.0,32.9452285766602,0.0,19.0188980102539,2.33361291885376,1.0,182.940841674805,518.601806640625,0.0,2.13516902923584,1.99810004234314,6.0,2.0,4.24156522750854,-268.893096923828,49.36,1.0,2.20566248893738,-27.2198390960693,2.25799989700317,1.0,1.0,2.0,0.428459763526917,2.2551,14.4099721908569,0.0765315592288971,-0.172083809971809,38.9811019897461,0.564972102642059,4.65575790405273,0.860375463962555,4.83555555343628,-0.156778424978256,1.77103018760681,275.045992851257,0.5,0.231455028057098,1.0,3.32179927825928,0.15294186770916,0.666666686534882,0.363080412149429,4.4578537940979,0.00575218442827463,5.38220500946045,0.520952343940735,0.332137167453766,0.765714704990387,0.0,296.0361328125,0.0321619212627411,2.0,1.0,2.25885272026062,-435.124664306641,6.3803915977478,3.0,0.364507406949997,-44.0473289489746,0.224032878875732,6.54668951034546,1.76399052143097,0.248154699802399,4.0,3.6277871131897,3.99240350723267,99.3662033081055,13.8328275680542,0.5,1.9515814781189,73.4293975830078,1.0,4.0,46.5299987792969,1.99053585529327,0.198114201426506,1.29303812980652,292.0,0.346959799528122,198.943588256836,11.0101890563965,0.526099443435669,2.00788974761963,0.654129087924957,292.414520263672,0.479047656059265,0.235702261328697,0.438279777765274,12.2821369171143,0.534517824649811,0.0,-0.704121708869934,1.4001270532608,0.611966192722321,783.049987792969,0.839204907417297,-0.0712776929140091,0.0,3.0,0.361884593963623,68.6375,0.599315762519836,1.0,35.7489128112793,34.9698524475098,24.2318420410156,0.210526315789474,0.0,24.0,0.0,-0.333471715450287,45.6188163757324,3.55377244949341,32.0,1.05864787101746,2.33999991416931,31.4449653625488,14.409972299169,0.0,11.9885129928589,28.8032245635986,4.83555555555556,5.0,2.87827062606812,0.494719505310059,0.0,2.96296296296296,0.112147636711597,2.0,8.92741012573242,0.0,4.25141477584839,0.40824830532074,6.22370290756226,8.66465663909912,0.873700141906738,0.127522051334381,2.0,3.81488442420959,7.0,2.0,67.3389739990234,2.0,3.0507926940918,0.16079506278038,25.8957386016846,4.0,1.79766476154327,908.311828613281,321.931854248047,0.0,1.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,1.97690010070801,263.338928222656,44.2546844482422,0.169150963425636,9.57759189605713,21.6391925811768,0.428571432828903,0.0,18.578742980957,0.0,11.0948629379272,0.734138429164886,0.0,69.1927947998047,382.509765625,0.0,1.04644501209259,0.171200007200241,15.0,1.0,5.70482206344604,-63.6697044372559,39.16,0.0,1.19005692005157,-10.0081987380981,1.21399998664856,0.0,0.0,0.0,0.133056908845901,3.1682,9.2421875,0.000545401708222926,-0.0528492480516434,29.023136138916,0.0,2.13240456581116,0.865033209323883,3.53875231742859,-0.0140511747449636,5.14592981338501,174.13799571991,0.0,0.0255155190825462,0.0,1.546875,-0.0224783755838871,0.0,0.110759600996971,3.73455214500427,0.0356923528015614,5.21580028533936,0.646685719490051,0.144879311323166,0.595066130161285,0.0,156.354736328125,0.0488980114459991,1.0,0.0,0.358413755893707,-143.874221801758,4.51230764389038,2.0,0.0,-22.6154937744141,0.335337489843369,3.35381817817688,2.1067328453064,0.0548540242016315,7.0,2.40281534194946,0.0293094404041767,60.027515411377,10.9006795883179,0.0,1.74249362945557,63.2957000732422,0.75,0.0,39.1599998474121,0.0,0.134866386651993,1.19888663291931,171.0,0.354641288518906,126.646438598633,8.78800106048584,0.0,0.0,0.643220901489258,116.537292480469,0.353314280509949,0.078567422926426,0.374415785074234,9.5761489868164,0.37359693646431,0.0,-0.325112104415894,1.24634313583374,0.648104131221771,443.019989013672,0.86435604095459,-0.0511041544377804,0.0,0.0,0.135666489601135,58.1324,0.562603712081909,0.0,15.1344566345215,15.9949178695679,16.8303699493408,0.0,0.0,21.0,0.0,-0.308753460645676,24.660737991333,7.47767400741577,23.0,0.00594524899497628,2.55999994277954,22.660737991333,9.2421875,0.0,11.8500003814697,16.3838348388672,3.53875236294896,10.0,0.894173979759216,0.514588415622711,0.0,1.546875,3.90841221809387,0.0,6.28625202178955,1.0,7.31527996063232,0.0,5.42673015594482,14.2854290008545,0.191638320684433,0.193266198039055,0.0,4.83833599090576,14.0,1.0,29.5894927978516,0.0,4.03695344924927,0.135643973946571,129.82780456543,0.0,2.77318382263184,407.213134765625,286.182525634766,1.0,0.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,74.0035171508789,18.9310550689697,0.306874215602875,5.8690037727356,7.4067907333374,0.333333343267441,6.0,3.63888311386108,0.0,8.47524166107178,0.22996598482132,0.0,28.9413585662842,293.520324707031,1.0,0.0,-0.353300005197525,0.0,0.0,3.06007313728333,-10.9879350662231,49.06,0.0,0.0,-3.3826060295105,0.0769999995827675,0.0,0.0,0.0,0.0815666615962982,0.2629,6.0,0.075243167579174,-0.0678412094712257,11.3247575759888,0.0,1.33333337306976,0.90482097864151,2.22222232818604,0.0813138857483864,0.0,84.0339984893799,0.5,0.0,0.0,3.0,-0.0542560070753098,0.0,0.0,0.0,0.0,0.0,0.664074838161469,0.0,0.252124011516571,0.0,98.6008682250977,0.0252343378961086,3.0,2.0,0.233333334326744,-37.4350051879883,1.45957553386688,1.0,0.0,-11.5242652893066,0.405615746974945,1.08504855632782,1.57278060913086,0.0333333350718021,0.0,0.326598644256592,0.12482088804245,0.0,3.58708715438843,0.5,0.0,16.7791996002197,0.5,1.0,37.3800010681152,0.0,0.281850904226303,0.0,24.0,0.114725463092327,57.2128257751465,1.74440264701843,0.0,0.0,0.0,21.7215366363525,0.335925161838531,0.0,0.0,2.17404365539551,0.0,0.0,-0.127538040280342,1.39006590843201,0.0,91.0400009155273,1.0,-0.0392622388899326,0.0,0.0,0.2341438382864,22.849,0.617972731590271,0.0,8.26891422271729,16.0168704986572,6.79929065704346,0.2,1.0,4.0,0.0,-0.239943742752075,8.21377182006836,3.93035578727722,12.0,0.269903808832169,1.24000000953674,5.32836771011353,6.0,0.0,11.9989995956421,0.0,2.22222222222222,0.0,0.666666686534882,0.465218991041183,0.0,3.0,1.29498624801636,0.0,2.48803377151489,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.438456207513809,2.0,0.0,4.0,1.0,7.966468334198,0.0,0.0,0.0,96.3185958862305,1.0,0.0,111.438522338867,194.919464111328,0.0,0.0
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.31400775909424,749.27880859375,59.562629699707,0.534994125366211,9.65967178344727,25.7087993621826,0.5,11.0,63.3038024902344,0.0,35.6897621154785,1.62727224826813,1.0,157.496459960938,602.398742675781,0.0,1.62129259109497,2.4867000579834,6.0,2.0,5.29558801651001,-263.390075683594,63.97,0.0,1.37304413318634,-23.0117797851562,2.3840000629425,0.0,0.0,7.0,0.528229415416718,4.4678,19.0476188659668,0.097586952149868,-0.349520891904831,50.0242385864258,0.0,3.03647613525391,0.71231210231781,9.20918369293213,0.097629152238369,0.793700516223907,311.680994033813,0.0,0.0,0.0,7.70511293411255,0.0938657894730568,1.10520946979523,0.0277777779847383,3.69977879524231,-0.293636471033096,3.85086345672607,0.659132122993469,0.0252291187644005,1.10230326652527,0.0,231.701278686523,0.0378215573728085,4.0,1.0,1.62704074382782,-387.486907958984,7.93791484832764,4.0,0.25,-33.853832244873,0.204955026507378,6.55531740188599,2.93384265899658,0.25,4.0,3.33365607261658,6.18367671966553,77.3405151367188,17.2564601898193,1.41421353816986,2.01282811164856,90.7237014770508,1.0,9.0,63.9700012207031,5.26461935043335,0.182491928339005,1.16123831272125,449.0,0.29929918050766,304.549041748047,12.6386127471924,0.0,3.03957056999207,0.648410320281982,509.314239501953,0.340867877006531,0.0,0.389376282691956,17.4752807617188,0.0833333358168602,0.0,-0.570052266120911,1.70970034599304,0.100592233240604,1516.06005859375,0.886220335960388,-0.0498041436076164,0.965489387512207,3.0,0.305258810520172,86.1335,0.6629399061203,3.0,37.9383811950684,34.9693794250488,31.9493045806885,0.428571428571429,0.0,26.0,0.0,-0.342834740877151,37.6072654724121,3.28033018112183,44.0,1.68400537967682,2.45000004768372,37.040454864502,19.047619047619,0.0,11.9985160827637,35.0936393737793,9.20918367346939,5.0,2.29183745384216,0.511766374111176,0.0,7.705112960761,5.63224935531616,1.0,9.24929904937744,0.0,5.152099609375,0.288675129413605,5.99442720413208,7.09485530853271,0.433012694120407,0.170014157891273,4.0,4.31254386901855,7.0,3.0,143.002685546875,1.0,3.04027652740479,0.113779671490192,216.336730957031,9.0,1.9871152639389,1136.76574707031,448.037994384766,0.0,3.0
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,1.67757701873779,627.917846679688,31.9904880523682,0.379692733287811,11.7221927642822,22.1180305480957,0.444444447755814,8.0,51.456901550293,0.0,29.2665538787842,1.46302545070648,0.0,72.2449493408203,551.811157226562,0.0,1.75660884380341,1.09650003910065,12.0,2.0,5.64162874221802,-102.949966430664,26.56,1.0,1.83521401882172,-5.606201171875,0.94599997997284,0.0,0.0,3.0,0.346744775772095,1.5062,16.3718814849854,0.130093887448311,-0.188120171427727,47.5914459228516,0.0,3.11048603057861,0.764633178710938,7.85204076766968,-0.10517455637455,0.5,248.199994087219,0.0,0.0,0.0,4.4963264465332,0.245501697063446,0.0,0.0569202154874802,4.81978893280029,-0.151039093732834,6.19167804718018,0.775962471961975,0.0284601077437401,1.10575640201569,0.0,127.222557067871,0.0389496088027954,2.0,0.0,0.84426599740982,-181.293762207031,6.88461875915527,2.0,0.0510310381650925,-9.87245845794678,0.254213362932205,5.26598930358887,4.45826530456543,0.164501041173935,9.0,3.40756368637085,1.20231223106384,16.0515747070312,13.2612829208374,0.721124768257141,2.13865041732788,89.5445022583008,0.800000011920929,6.0,,6.18994092941284,0.0930694490671158,1.34826695919037,296.0,0.150289639830589,250.223098754883,7.077805519104,0.0,1.44224953651428,0.753823935985565,356.571105957031,0.224037528038025,0.0,0.417979627847672,12.560004234314,0.20412415266037,0.0,-0.319256335496902,1.16457617282867,0.102062076330185,1469.03002929688,0.971733331680298,-0.0173852909356356,0.0,2.0,0.132808655500412,82.8967,0.4431531727314,2.0,21.4944458007812,15.9949197769165,22.4951095581055,0.285714285714286,1.0,29.0,0.0,-0.362327843904495,29.9931087493896,0.0,42.0,1.72521185874939,3.0,31.6017646789551,16.3718820861678,0.16666667163372,11.9883184432983,30.6572933197021,7.85204081632653,9.0,1.3896895647049,0.341730266809464,0.0,4.49632653061224,0.0,0.0,8.46176147460938,0.0,14.7575902938843,0.117851130664349,6.5725212097168,8.09352588653564,0.488641947507858,0.336186587810516,3.0,5.15690183639526,6.0,3.0,119.156791687012,0.0,3.91883778572083,0.0282666478306055,313.417602539062,6.0,2.37833142280579,809.211608886719,440.64013671875,1.0,1.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.272165536880493,286.336791992188,44.7868270874023,0.362727254629135,7.64604663848877,14.2899341583252,0.428571432828903,12.0,17.6964721679688,0.0,15.9212770462036,0.310619026422501,0.0,64.5808258056641,303.664947509766,0.0,0.264670431613922,0.219999998807907,0.0,0.0,3.35900282859802,-74.3362426757812,82.33,0.0,0.170104831457138,-12.4217824935913,-0.623000025749207,1.0,0.0,4.0,0.348159313201904,0.4927,12.0,0.091128796339035,-0.188544556498528,23.6007232666016,0.0,1.40652620792389,0.735043287277222,6.50887584686279,0.0662395134568214,0.333333343267441,162.083996772766,0.577757060527802,0.0,2.0,5.32544374465942,-0.0458924546837807,0.0,0.0,1.65096294879913,-0.0348978824913502,1.36094164848328,0.61073362827301,0.0,0.702989459037781,0.0,158.553283691406,0.0350834168493748,6.0,2.0,0.2597696185112,-182.503936767578,3.45063447952271,6.0,0.0,-30.4968910217285,0.290560126304626,2.11565542221069,2.28605175018311,0.0141421351581812,0.0,1.07210111618042,0.0483999997377396,103.648109436035,8.29177379608154,0.142857149243355,0.49933648109436,42.4575004577637,0.75,5.0,82.3300018310547,1.43721640110016,0.205271109938622,0.203299522399902,120.0,0.224877536296844,101.323112487793,5.25010299682617,0.0,1.3731781244278,0.0889275372028351,116.628723144531,0.38926637172699,0.0,0.0442964099347591,5.82047700881958,0.0,0.0,-0.448067963123322,1.51811981201172,0.0,352.059997558594,0.745532095432281,-0.0748733431100845,0.0,3.0,0.236933574080467,43.7868,0.645153343677521,2.0,15.4033708572388,16.0061435699463,13.2423791885376,0.454545454545455,1.0,13.0,0.333333343267441,-0.380420953035355,16.3493118286133,7.27356910705566,23.0,0.755619406700134,1.46000003814697,16.4600296020508,12.0,1.41421353816986,11.9886980056763,14.1548585891724,6.50887573964497,1.0,0.810617208480835,0.51023918390274,2.0,5.32544378698225,0.34859699010849,0.0,4.52505731582642,0.0,0.25,0.0,3.05285143852234,1.89148318767548,0.117851130664349,0.275701135396957,2.0,1.92534029483795,6.0,4.0,35.0571937561035,0.0,0.897568464279175,0.254467934370041,90.2064971923828,5.0,0.40824830532074,468.840728759766,248.759780883789,0.0,0.0
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,1.31580328941345,575.186218261719,84.0098266601562,0.446073204278946,9.4895658493042,31.6477203369141,0.444444447755814,4.0,26.2852077484131,0.0,18.3141040802002,0.805393815040588,2.0,105.977157592773,309.598327636719,0.0,1.00985062122345,0.232800006866455,11.0,1.0,4.78477048873901,-203.243255615234,95.27,1.0,1.01169955730438,-26.6198444366455,0.681999981403351,2.0,0.0,2.0,0.340355277061462,1.5889,13.4320983886719,0.127244159579277,-0.151437699794769,35.0678939819336,0.0,2.04312229156494,0.703666090965271,6.25,0.0203722715377808,2.24957680702209,222.138995170593,0.200000002980232,0.0304290316998959,1.0,3.72889423370361,-0.00092504604253918,0.63245552778244,0.0887164399027824,3.19735455513,-0.124864645302296,4.20879936218262,0.589951276779175,0.0786565616726875,1.13141012191772,0.0,208.460540771484,0.0622521042823792,4.0,0.0,0.454462468624115,-399.7861328125,5.3290376663208,6.0,0.0,-52.3621063232422,0.190218016505241,3.93136715888977,2.93499493598938,0.0565128102898598,5.0,2.61842560768127,0.0541958399116993,198.781616210938,9.61576557159424,0.0,1.76062476634979,64.4306030273438,0.800000011920929,4.0,,0.0,0.114248722791672,1.08660686016083,250.0,0.175646349787712,152.473007202148,5.45722055435181,0.0,0.0,0.503806471824646,292.413116455078,0.410048693418503,0.096225045621395,0.28986594080925,16.0890655517578,0.334369868040085,1.0,-0.786392450332642,1.32146894931793,0.334931492805481,817.059997558594,0.608990073204041,-0.102997973561287,0.0,2.0,0.194254517555237,60.1683,0.498537391424179,2.0,20.4033718109131,15.9969272613525,20.4082851409912,0.222222222222222,1.0,21.0,0.0,-0.364911317825317,28.0409736633301,6.09434223175049,32.0,1.22354996204376,2.00999999046326,24.4324111938477,13.4320987654321,1.0,11.8500003814697,22.5710258483887,6.25,5.0,1.15082406997681,0.376858323812485,0.0,3.72889417360285,3.52321767807007,2.0,7.34785556793213,0.0,8.1850233078003,0.0,5.43359756469727,8.36483192443848,0.164266422390938,0.305227398872375,0.0,4.48246288299561,6.0,4.0,55.4984664916992,0.0,3.52555847167969,0.391009956598282,91.458869934082,4.0,1.85798621177673,974.972351074219,299.919403076172,1.0,1.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,14.0937213897705,18.822172164917,0.568693161010742,6.08241701126099,7.04686069488525,0.333333343267441,4.0,6.05893220040343e-08,0.0,0.839999973773956,0.0,0.0,51.0885276794434,285.765869140625,0.0,0.0,0.971199989318848,0.0,0.0,4.83736896514893,-6.72996425628662,0.0,0.0,0.0,-3.36498212814331,1.98599994182587,0.0,0.0,0.0,0.0173531658947468,1.3824,4.0,2.11574716080243e-11,-0.0043382914736867,7.88000011444092,0.0,0.0,0.566563844680786,3.0,-0.00867658294737339,0.0,94.9279975891113,0.0,0.0,0.0,4.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.0,0.374391496181488,0.0,0.0493191219866276,0.0,178.777572631836,0.0246595609933138,0.0,0.0,0.0,-23.5506210327148,1.38389337062836,0.0,0.0,-11.7753105163574,0.5,0.566946685314178,2.39539232893549e-08,0.0,0.0,0.321428567171097,0.94322943687439,0.0,2.52378535270691,0.0,0.0,20.1837997436523,0.5,0.0,0.0,0.0,0.5,0.0,14.0,0.5,30.5736083984375,2.52378535270691,0.0,0.0,0.0,4.02750492095947,0.625608503818512,0.0,0.0,2.01375246047974,0.0,0.0,-0.0824122950434685,2.11009073257446,0.0,3.01999998092651,1.0,-0.0412061475217342,0.0,2.0,0.128251567482948,19.482,0.576107323169708,0.0,19.4255065917969,34.9701538085938,6.90347480773926,0.0,0.0,1.0,0.0,-0.128214880824089,5.90347480773926,42.0889625549316,4.0,5.33969188309946e-11,1.46000003814697,8.71275329589844,4.0,0.0,11.998706817627,0.0,3.0,0.0,0.0,0.965290248394012,0.0,4.0,11.1642713546753,0.0,1.0,0.0,1.0,0.0,0.5,0.0,0.0,9.49126821581103e-09,0.0,0.0,2.0,0.0,2.52378535270691,2.0,0.0,0.0,-71.7892532348633,0.0,0.0,37.644344329834,106.988311767578,0.0,0.0
+InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,5.97035789489746,2212.28247070312,101.577049255371,0.320659101009369,12.8396139144897,50.3568534851074,0.5,4.0,275.441223144531,0.0,57.3606605529785,3.61460542678833,0.0,425.447906494141,945.024291992188,0.100000001490116,4.63201332092285,1.81560003757477,24.0,7.0,6.05072832107544,-1380.14770507812,137.41,0.0,5.31923675537109,-55.1639366149902,2.68099999427795,2.0,2.0,6.0,0.628030180931091,8.2844,38.2360649108887,0.0566700957715511,-0.370806515216827,102.603340148926,0.0,8.14224433898926,0.944466829299927,17.4798278808594,0.061837837100029,8.14331722259521,632.548988342285,1.77920365333557,0.0,3.0,10.5217390060425,0.0136310057714581,0.0,0.143186122179031,11.6013278961182,0.0157150253653526,15.7033853530884,0.633209347724915,0.163336232304573,2.05412340164185,0.0,395.032043457031,0.046756774187088,5.0,4.0,1.90860903263092,-1281.47912597656,17.335750579834,7.0,0.0646305605769157,-51.2201919555664,0.113147720694542,13.4452695846558,8.83948993682861,0.312407404184341,17.0,9.70031642913818,3.29640340805054,131.971618652344,34.6884613037109,0.0714285746216774,6.79766273498535,202.962997436523,1.0,11.0,131.75,6.60746908187866,0.0908816307783127,4.81918144226074,1697.0,0.266378611326218,734.472290039062,23.8831729888916,0.0,2.71137595176697,2.80294179916382,2382.619140625,0.366790652275085,0.0,2.00477194786072,54.2341270446777,0.435395419597626,0.0,-1.18986439704895,1.25530874729156,0.452560126781464,5582.10009765625,0.877463221549988,-0.0475583896040916,0.0,2.0,0.315372914075851,182.3212,0.549773097038269,4.0,64.6222991943359,31.9735298156738,70.6750793457031,0.215686274509804,1.0,77.0,0.0,-0.367194265127182,87.6479873657227,0.516533732414246,84.0,1.96579837799072,4.42999982833862,88.9937286376953,38.2360630526721,0.0,11.9989995956421,88.6613540649414,17.4798273597298,25.0,4.70675182342529,0.384876519441605,0.0,10.5217391304348,1.78464698791504,0.0,21.3243808746338,0.0,0.0,0.577350258827209,16.5851783752441,45.8561210632324,1.19935870170593,0.254825085401535,2.0,13.5008201599121,21.0,7.0,725.139343261719,0.0,11.3291578292847,0.122536785900593,286.931823730469,11.0,7.20896577835083,3493.76147460938,681.9638671875,0.0,0.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,5.2650580406189,929.626525878906,117.457550048828,0.201478958129883,12.33225440979,33.7334098815918,0.5,3.0,150.182235717773,0.0,36.3508987426758,3.00104403495789,0.0,410.8095703125,627.033447265625,0.0,3.75925707817078,-0.773699998855591,17.0,5.0,6.34986352920532,-1289.39123535156,238.2,0.0,4.55747365951538,-67.4752578735352,-1.82099997997284,3.0,3.0,0.0,0.804372847080231,4.1754,28.0193901062012,0.0126644307747483,-0.334137707948685,63.4551010131836,0.0,8.44734001159668,0.893566191196442,10.2849998474121,0.0176456142216921,12.8613319396973,524.424993515015,6.31417560577393,0.0,3.0,6.02770090103149,-0.154966369271278,0.0,0.0907095670700073,12.9377546310425,0.0932216495275497,18.2748794555664,0.36751115322113,0.17900425195694,1.15349221229553,0.0,509.737670898438,0.041856836527586,9.0,7.0,1.75937747955322,-1599.89270019531,11.7927474975586,12.0,0.0969458445906639,-83.7241439819336,0.0908154621720314,9.60219478607178,7.01528835296631,0.364925593137741,9.0,6.50221824645996,0.59861171245575,178.890121459961,27.4294815063477,0.0,4.51679658889771,133.305099487305,1.0,5.0,229.710006713867,0.0,0.0951677933335304,3.19973516464233,832.0,0.298683762550354,238.703186035156,20.0668144226074,0.0,0.0,2.0173921585083,749.207885742188,0.63248884677887,0.0,1.28699827194214,27.1865501403809,0.252291202545166,1.0,-1.98516690731049,1.28963434696198,0.527537286281586,1514.15002441406,0.778030872344971,-0.103885963559151,0.0,0.0,0.31914010643959,119.2899,0.59507954120636,0.0,61.8479270935059,31.9743843078613,67.0414047241211,0.131578947368421,0.0,64.0,1.0,-0.301833510398865,81.6390533447266,1.02159690856934,49.0,0.347378760576248,2.00999999046326,87.10205078125,28.0193905817175,0.0,11.9989995956421,89.3111724853516,10.285,16.0,5.54823064804077,0.493075788021088,1.0,6.02770083102493,0.0765384808182716,0.0,17.5305919647217,0.0,9.74168682098389,0.866025388240814,12.6238021850586,25.0843715667725,1.5820347070694,0.255757242441177,0.0,10.6920518875122,35.0,12.0,226.513778686523,0.0,8.8174295425415,0.221969097852707,-213.551773071289,5.0,6.61624526977539,2529.51928710938,296.185882568359,0.0,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.650524497032166,428.917694091797,58.426197052002,0.379413902759552,8.28582668304443,21.9743347167969,0.5,4.0,23.7538909912109,0.0,30.232105255127,0.898287653923035,0.0,90.3568649291992,416.050354003906,0.0,1.35477447509766,0.0841000005602837,0.0,0.0,4.2667441368103,-122.733345031738,51.38,0.0,1.61784827709198,-18.1319465637207,0.834999978542328,0.0,0.0,6.0,0.477108985185623,1.8219,12.0714282989502,0.124202348291874,-0.397071927785873,34.115894317627,0.0,2.18041300773621,0.596083223819733,5.77777767181396,0.344842195510864,0.0,245.968996047974,0.0,0.0,0.0,3.27272725105286,-0.114247798919678,0.5,0.0433229357004166,3.33692455291748,-0.287226319313049,4.0737771987915,0.634815990924835,0.0699819251894951,0.862281918525696,0.0,181.650436401367,0.0441764742136002,4.0,1.0,0.378565520048141,-246.739044189453,6.06197643280029,4.0,0.0250125098973513,-36.4518623352051,0.222961068153381,4.24890756607056,3.23927426338196,0.0862803980708122,0.0,2.88193941116333,0.0070728100836277,81.3713150024414,8.9798412322998,0.0,2.16484761238098,55.7243003845215,1.0,5.0,51.3800010681152,0.0,0.242115512490273,1.55598962306976,162.0,0.136302724480629,157.071441650391,4.62524938583374,0.0,0.0,0.758107721805573,213.352951049805,0.365184009075165,0.0,0.390322476625443,10.9305095672607,0.0721687823534012,1.0,-0.496035993099213,1.28093659877777,0.174230858683586,659.070007324219,0.8364138007164,-0.0732816159725189,0.0,2.0,0.328908264636993,56.9714,0.458000868558884,7.0,37.3448333740234,34.970157623291,27.6194343566895,0.357142857142857,1.0,19.0,0.0,-0.30292597413063,32.3978004455566,3.94949984550476,29.0,1.11531734466553,1.46000003814697,31.7766342163086,12.0714285714286,0.5,11.9985513687134,33.3348693847656,5.77777777777778,0.0,0.946923434734344,0.44352188706398,0.0,3.27272727272727,5.4329047203064,1.0,5.48896408081055,0.0,6.77558326721191,0.144337564706802,4.27465677261353,0.0,0.27629292011261,0.360727339982986,0.0,3.22316241264343,5.0,4.0,49.443920135498,2.0,2.53118348121643,0.1635861992836,134.120788574219,5.0,1.22888016700745,675.65673828125,315.771209716797,1.0,1.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.09054040908813,269.568298339844,42.3143768310547,0.331724494695663,8.81363296508789,18.1188087463379,0.428571432828903,3.0,16.5365123748779,0.0,14.7640695571899,0.457979053258896,0.0,70.7209243774414,386.795196533203,0.0,0.592117011547089,1.04019999504089,6.0,3.0,5.35444307327271,-69.4284820556641,18.46,1.0,0.54393869638443,-10.56321144104,2.47099995613098,0.0,0.0,0.0,0.304060280323029,2.1438,8.59171581268311,0.0571748502552509,-0.235097572207451,25.8719291687012,0.0,1.32770919799805,0.78868567943573,3.80622839927673,0.0804841443896294,1.65096366405487,152.107995986938,0.0,0.0294627826660872,0.0,1.85950410366058,0.0111519182100892,0.0,0.0580769516527653,2.12406396865845,-0.0127060227096081,2.34669089317322,0.62895405292511,0.0647992268204689,0.617459833621979,0.0,161.989837646484,0.0415020473301411,2.0,0.0,0.235702261328697,-159.029449462891,3.8936824798584,2.0,0.0,-24.1955699920654,0.321401596069336,2.68041300773621,1.52137672901154,0.0138888889923692,3.0,1.81702029705048,1.08201599121094,49.7810554504395,9.64570236206055,0.0,1.23458707332611,50.7649993896484,0.75,2.0,18.4599990844727,1.86186528205872,0.162219822406769,0.725934505462646,140.0,0.338824450969696,119.877914428711,7.57283353805542,0.0,0.669432938098907,0.385899424552917,117.687126159668,0.371045917272568,0.117851130664349,0.20709490776062,7.91024208068848,0.234708055853844,0.0,-0.364264994859695,1.24912142753601,0.310301214456558,397.019989013672,0.885973989963531,-0.0554211735725403,0.5,3.0,0.206222757697105,46.466,0.528391182422638,2.0,13.5489377975464,15.9959192276001,14.3283681869507,0.153846153846154,0.0,14.0,0.0,-0.316523164510727,19.1028366088867,7.99985551834106,22.0,0.551491558551788,2.33999991416931,15.3283681869507,8.59171597633136,0.0,11.8500003814697,10.9962759017944,3.80622837370242,6.0,0.537457466125488,0.389005750417709,0.0,1.8595041322314,0.9182870388031,1.0,4.91881608963013,0.0,5.57554531097412,0.0,4.09520864486694,8.83114051818848,0.0833333358168602,0.157725870609283,0.0,3.47019290924072,8.0,0.0,32.5360221862793,0.0,2.41545534133911,0.11402602493763,112.596580505371,2.0,1.60457706451416,428.597747802734,274.58642578125,1.0,2.0
+InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,1.2958699464798,569.049560546875,65.0041198730469,0.267153471708298,8.67383003234863,27.4345054626465,0.5,3.0,41.4914703369141,0.0,21.2084846496582,0.750211536884308,0.0,116.956100463867,410.626281738281,0.655185341835022,0.899851620197296,-1.27649998664856,5.0,2.0,3.37490010261536,-205.975845336914,115.1,2.0,0.687176108360291,-20.2795505523682,0.437000006437302,1.0,0.0,4.0,0.587405264377594,0.6506,15.3900003433228,0.0292615238577127,-0.312102168798447,34.0115165710449,0.0,2.96685934066772,0.88420981168747,7.13580226898193,-0.0802818983793259,0.825481832027435,256.132994651794,0.858374238014221,0.0840206891298294,1.0,3.98615908622742,0.308429807424545,0.851924121379852,0.11298480629921,3.86401534080505,-0.210724323987961,4.1025915145874,0.598597764968872,0.107274606823921,1.05421328544617,0.0,216.671264648438,0.0508247874677181,7.0,3.0,0.381352722644806,-381.588012695312,5.57080984115601,6.0,0.0,-37.5696144104004,0.223942279815674,3.79405236244202,2.09384083747864,0.0421064645051956,2.0,2.55986714363098,1.62945222854614,129.159652709961,18.0281524658203,0.0,1.64156377315521,43.4118995666504,1.0,5.0,115.099998474121,0.0,0.168795615434647,0.817192554473877,362.0,0.390946745872498,174.412750244141,15.4067811965942,0.0,0.0,0.423421412706375,307.164947509766,0.401402205228806,0.214076176285744,0.205031365156174,14.8087606430054,0.383682519197464,0.0,-0.706924676895142,1.34989500045776,0.523541152477264,682.090026855469,0.760720610618591,-0.0696009546518326,0.0,2.0,0.367703557014465,61.4452,0.56130176782608,4.0,24.3122978210449,16.0064506530762,23.9585838317871,0.25,2.0,24.0,0.0,-0.394456893205643,33.1168899536133,4.76408338546753,31.0,0.527531266212463,1.57000005245209,30.2268962860107,15.39,1.21644043922424,11.9885759353638,24.373498916626,7.1358024691358,3.0,1.22990751266479,0.521439731121063,1.0,3.98615916955017,0.98205292224884,0.0,8.00582599639893,0.0,5.69722318649292,0.0,6.52515745162964,6.41287565231323,0.359116762876511,0.116142831742764,0.0,4.95518445968628,14.0,5.0,76.5374374389648,0.0,3.26609754562378,0.239279389381409,106.443405151367,5.0,2.21333169937134,950.637573242188,323.114654541016,2.0,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0833333358168602,132.663955688477,26.3904151916504,0.137043952941895,8.04589366912842,13.335412979126,0.25,0.0,8.43179035186768,0.0,9.17886257171631,0.429558366537094,0.0,33.7570495605469,295.253753662109,0.0,0.323895931243896,0.65310001373291,6.0,2.0,5.71616888046265,-20.1632556915283,26.02,0.0,0.286372244358063,-4.25249719619751,0.716000020503998,0.0,0.0,1.0,0.0158196594566107,1.5772,6.125,0.0174471009522676,-0.00656501203775406,19.4211368560791,0.0,1.13807117938995,0.513675391674042,2.51999998092651,0.00125011580530554,1.0,98.0839977264404,0.0,0.0,0.0,1.48760330677032,-0.00265463534742594,0.0,0.0277777779847383,1.04044008255005,5.97015277890023e-05,1.13807117938995,0.681851208209991,0.0438152849674225,0.407273203134537,0.0,103.632827758789,0.0409392006695271,1.0,0.0,0.227670907974243,-61.9004135131836,2.61602544784546,1.0,0.0,-13.0550022125244,0.505981922149658,1.85658800601959,2.39714431762695,0.0481125228106976,4.0,1.18846142292023,0.426539599895477,30.4832668304443,5.77672004699707,0.0,0.586787641048431,38.7876014709473,0.333333343267441,0.0,26.0200004577637,1.3731781244278,0.207780539989471,0.330187529325485,54.0,0.175689920783043,72.3475570678711,3.27878856658936,0.0,1.41421353816986,0.087630569934845,43.2135620117188,0.318148761987686,0.0,0.0160375069826841,4.34383773803711,0.0833333358168602,0.0,-0.190031871199608,1.22783648967743,0.16666667163372,233.009994506836,0.906417548656464,-0.0400783494114876,0.0,0.0,0.0497513934969902,35.5914,0.565382659435272,0.0,8.35998821258545,14.0090999603271,8.16618537902832,0.0,0.0,8.0,0.0,-0.33662161231041,10.3323707580566,15.4239826202393,17.0,0.10078702121973,2.11999988555908,8.49855613708496,6.125,0.0,11.9935121536255,2.16618514060974,2.52,5.0,0.471404522657394,0.525409936904907,0.0,1.48760330578512,3.30030941963196,0.0,3.23902487754822,1.0,3.96540641784668,0.0,2.54033637046814,4.29827976226807,0.16666667163372,0.414966344833374,1.0,1.50166130065918,7.0,1.0,15.0006694793701,0.0,1.02437734603882,0.0935824438929558,118.47135925293,0.0,0.333333343267441,194.564376831055,222.104187011719,0.0,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,180.969131469727,35.4553527832031,0.389678686857224,6.85766410827637,16.1731967926025,0.400000005960464,2.0,5.70587682723999,0.0,10.3636560440063,0.318292647600174,1.0,36.4778022766113,298.472930908203,0.0,0.349026501178741,-0.889299988746643,0.0,0.0,3.15265345573425,-25.2473258972168,52.9,0.0,0.14570227265358,-6.98368501663208,-0.569999992847443,1.0,0.0,2.0,0.146878257393837,-0.3277,6.125,0.16027058660984,-0.0410769283771515,16.1783447265625,0.0,0.83710366487503,0.615347325801849,2.51999998092651,-0.00952873099595308,0.0,108.055997848511,0.200000002980232,0.0912870913743973,0.0,1.48760330677032,-0.0157069284468889,0.0,0.0816496610641479,1.10144436359406,-0.0360031388700008,0.819035589694977,0.721919476985931,0.0349240861833096,0.49966099858284,0.0,100.716270446777,0.0446546636521816,4.0,1.0,0.229099437594414,-69.7085952758789,2.58972525596619,4.0,0.0,-19.2821559906006,0.564998209476471,1.93677878379822,1.47351539134979,0.0,0.0,1.2574051618576,0.790854513645172,63.7108840942383,4.32836866378784,0.0,0.798048555850983,26.9556007385254,0.666666686534882,1.0,52.9000015258789,0.0,0.303674966096878,0.251166790723801,59.0,0.124473005533218,94.699317932129,2.16114282608032,0.0,0.0,0.0438742600381374,65.5440902709961,0.278080523014069,0.117851130664349,0.0,5.85767030715942,0.201184466481209,0.0,-0.192467451095581,1.38128685951233,0.16666667163372,200.039993286133,0.824092388153076,-0.0532385893166065,0.0,0.0,0.160603642463684,25.772,0.427142322063446,3.0,10.2689142227173,15.9959182739258,9.5779161453247,0.125,1.0,6.0,0.0,-0.391070246696472,11.8823909759521,17.9730968475342,16.0,0.693710148334503,1.46000003814697,7.88211250305176,6.125,1.0,11.8999996185303,4.21764993667603,2.52,0.0,0.492799282073975,0.564465880393982,1.0,1.48760330578512,9.68722915649414,2.0,3.19249796867371,0.0,1.88988161087036,0.0,2.38076686859131,2.38110160827637,0.0,0.340432077646255,0.0,1.69574868679047,3.0,2.0,12.2433500289917,0.0,0.922589004039764,0.175907596945763,160.751281738281,1.0,0.284517794847488,250.677734375,261.467559814453,1.0,0.0
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.136082768440247,386.430603027344,51.2613945007324,0.543107569217682,7.81932401657104,19.2525119781494,0.428571432828903,12.0,14.5242729187012,0.0,16.9228973388672,0.353414595127106,2.0,45.0841598510742,264.551544189453,0.0,0.417387902736664,-1.50940001010895,0.0,0.0,3.37953472137451,-67.5620727539062,93.36,0.0,0.322527289390564,-12.0783281326294,-1.90499997138977,3.0,0.0,4.0,0.335940986871719,-1.2962,12.0,0.137310236692429,-0.0735858529806137,25.3031024932861,0.0,1.13087046146393,0.742162585258484,6.50887584686279,-0.132113918662071,0.25,164.075996398926,1.16253924369812,0.0,0.0,6.25,0.0700886100530624,0.0,0.0,1.47633266448975,-0.015278541482985,1.65812766551971,0.683370471000671,0.0,1.02408313751221,0.0,119.477928161621,0.0510212518274784,6.0,1.0,0.41167363524437,-179.046844482422,3.64975047111511,6.0,0.0,-32.0088844299316,0.262275755405426,2.63866662979126,1.80941450595856,0.0,0.0,1.22269034385681,2.2782883644104,112.791465759277,7.32753562927246,0.0,0.74720823764801,43.181999206543,0.75,6.0,93.3600006103516,0.825481832027435,0.140327051281929,0.347269415855408,118.0,0.211817145347595,97.3035736083984,4.51197528839111,0.0,0.894427180290222,0.158626452088356,145.816879272461,0.316629499197006,0.0,0.0341111533343792,7.26480007171631,0.0,0.0,-0.474493652582169,1.37442028522491,0.0,493.059997558594,0.701090335845947,-0.0848270282149315,0.0,3.0,0.17390438914299,42.1414,0.515795052051544,3.0,15.8178520202637,16.0169982910156,13.2421007156372,0.545454545454545,1.0,12.0,0.0,-0.393569886684418,15.8786668777466,8.04445362091064,26.0,1.0061457157135,1.46000003814697,15.5424184799194,12.0,1.0,11.9989995956421,15.3211364746094,6.50887573964497,0.0,0.901047587394714,0.315517604351044,1.0,6.25,0.350788354873657,2.0,4.65294504165649,0.0,1.19055080413818,0.0,2.81471371650696,3.18138217926025,0.0,0.246933564543724,1.0,1.83192729949951,3.0,4.0,30.0660152435303,0.0,1.21026992797852,0.298909664154053,138.387145996094,6.0,0.514425337314606,565.477478027344,257.865081787109,0.0,0.0
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,2.46687150001526,363.531707763672,50.9156112670898,0.303184628486633,10.0872745513916,25.3085117340088,0.444444447755814,4.0,32.1694984436035,0.0,15.5316905975342,1.02373147010803,0.0,129.190200805664,483.1240234375,0.0,1.57566940784454,1.9621000289917,12.0,5.0,4.78504514694214,-133.142318725586,32.59,1.0,1.79495334625244,-14.7686672210693,2.59800004959106,1.0,0.0,1.0,0.134301453828812,3.8657,12.055401802063,0.0322378687560558,-0.0770390778779984,36.9703102111816,0.0,2.3773558139801,0.889400243759155,4.93827152252197,0.0131463687866926,5.9316611289978,210.170994758606,0.0,0.0441941730678082,1.0,2.419753074646,0.00584734976291656,0.0,0.153896108269691,4.29504156112671,-0.018114160746336,5.76007175445557,0.611610293388367,0.218667790293694,0.630320370197296,0.0,224.00032043457,0.0438819229602814,2.0,0.0,0.522997319698334,-230.852828979492,5.69331121444702,2.0,0.0,-25.6070976257324,0.337852209806442,4.33439064025879,2.10322666168213,0.0797588974237442,7.0,3.06816649436951,3.8498363494873,93.6171188354492,14.6765022277832,0.0,2.38791012763977,74.8607025146484,0.800000011920929,1.0,32.5900001525879,1.26940941810608,0.21260978281498,1.6376713514328,261.0,0.368342310190201,203.440155029297,12.100136756897,0.0,1.4816472530365,0.970469951629639,209.663696289062,0.388389676809311,0.078567422926426,0.622137665748596,14.5964603424072,0.37359693646431,0.0,-0.400271117687225,1.32508909702301,0.628175258636475,752.02001953125,0.837679147720337,-0.0443996377289295,0.0,2.0,0.137473955750465,70.0818,0.541146636009216,1.0,18.1344566345215,15.9949188232422,19.6644630432129,0.0526315789473684,0.0,25.0,0.0,-0.348237693309784,28.3841133117676,12.0270595550537,30.0,0.473139137029648,2.89000010490417,25.6644630432129,12.0554016620499,0.0,11.8500003814697,21.9965553283691,4.93827160493827,8.0,1.21787130832672,0.480757772922516,1.0,2.41975308641975,8.07097244262695,1.0,7.67665481567383,0.0,9.72837352752686,0.0,6.07788133621216,17.9952964782715,0.191638320684433,0.143305718898773,1.0,5.5815896987915,15.0,2.0,58.8870735168457,0.0,4.52099752426147,0.162320867180824,128.740524291992,1.0,3.18392443656921,594.384521484375,352.740844726562,0.0,0.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,1.6691118478775,920.888061523438,67.0835037231445,0.457834511995316,9.72765064239502,35.265754699707,0.5,7.0,91.564323425293,0.0,27.6121406555176,0.689586639404297,0.0,155.363845825195,586.560913085938,0.0,0.850783288478851,1.53629994392395,12.0,3.0,4.92710399627686,-283.604370117188,52.6,2.0,0.878518044948578,-22.9152202606201,3.38800001144409,0.0,0.0,3.0,0.550307333469391,4.0005,19.3263893127441,0.06577068567276,-0.373200178146362,49.9838600158691,0.0,2.37849545478821,0.907110452651978,10.7799997329712,0.20719438791275,4.32963848114014,292.204992294312,0.200000002980232,0.0,2.0,6.42804956436157,-0.0427294597029686,1.26491105556488,0.0598527938127518,3.67015910148621,-0.318189740180969,5.07293701171875,0.700469672679901,0.050458237528801,1.27865171432495,0.0,215.72248840332,0.0489664487540722,4.0,2.0,0.34552201628685,-393.784271240234,7.69254112243652,4.0,0.0,-31.8177509307861,0.170793071389198,5.09678745269775,3.39761543273926,0.0448895953595638,9.0,3.31069374084473,2.36021757125854,133.641510009766,22.5980987548828,0.0,2.02693772315979,91.9810028076172,1.0,9.0,52.5999984741211,1.88038718700409,0.161237567663193,1.26641654968262,492.0,0.337909758090973,363.327667236328,17.7141895294189,0.0,0.70085734128952,0.595686554908752,663.225769042969,0.299530357122421,0.0,0.328884333372116,25.3984813690186,0.185395404696465,0.0,-0.5467689037323,1.25062811374664,0.168393835425377,1430.0400390625,0.814438939094543,-0.0441788993775845,0.200000002980232,4.0,0.295319974422455,87.194,0.495880007743835,4.0,26.0978755950928,15.9979333877563,25.9925518035889,0.375,0.0,31.0,0.0,-0.312027782201767,33.5414886474609,2.65087604522705,43.0,1.48629236221313,3.10999989509583,35.317195892334,19.3263888888889,0.0,11.8500003814697,34.645565032959,10.78,9.0,0.947694182395935,0.296913594007492,0.0,6.42804967129291,1.81531202793121,2.0,9.14390182495117,0.0,16.0009994506836,0.0,7.35468292236328,16.7202339172363,0.248005643486977,0.150349617004395,1.0,5.72011423110962,12.0,4.0,203.616424560547,0.0,4.47736597061157,0.185561031103134,288.757446289062,9.0,2.55774283409119,1314.67236328125,504.479919433594,0.0,2.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.144337564706802,105.808586120605,15.9981813430786,0.342279940843582,8.12963104248047,10.6135520935059,0.400000005960464,2.0,9.15285110473633,,10.9320697784424,0.253933906555176,0.0,29.6940269470215,329.796234130859,0.0,0.253933906555176,1.51470005512238,6.0,1.0,5.44758939743042,-13.1043510437012,0.0,0.0,0.169289261102676,-1.77583074569702,2.93799996376038,,0.0,1.0,0.00121357454918325,2.249,6.125,0.0708043053746223,-0.000279268540907651,20.7479305267334,0.0,0.492799282073975,0.843566119670868,3.11111116409302,-0.000278649618849158,0.0,96.0879974365234,0.0,0.0,0.0,1.79999995231628,-4.63812102680095e-05,0.0,0.0320750139653683,0.594861328601837,-2.44767352342024e-06,0.492799282073975,0.726990580558777,0.0226804614067078,0.320830166339874,,90.0374908447266,0.0321821495890617,0.0,,0.117851130664349,-39.7346878051758,2.97134375572205,0.0,0.0,-5.38462972640991,0.139904662966728,1.83915197849274,1.52693271636963,0.0,5.0,1.25107300281525,2.2943160533905,0.0,6.27086448669434,0.0,0.713712811470032,40.0862007141113,0.666666686534882,1.0,0.0,2.00414514541626,0.140554934740067,0.407100260257721,60.0,0.264274507761002,79.0715408325195,4.29992771148682,0.0,0.5,0.123928338289261,34.8952751159668,0.273009449243546,0.0,0.0453609228134155,3.50030946731567,0.102062076330185,,-0.120482534170151,1.34396553039551,0.0721687823534012,268.0,1.0,-0.016327140852809,0.0,2.0,0.0900528952479362,35.82,0.568751096725464,1.0,8.0,12.1500825881958,8.0,0.125,,7.0,0.0,-0.210048526525497,9.0,4.71219968795776,18.0,0.444004207849503,2.33999991416931,7.0,6.125,0.0,11.8500003814697,3.0,3.11111111111111,5.0,0.20412415266037,0.432934492826462,,1.8,2.75489544868469,1.0,2.91228413581848,,7.73231601715088,0.0,2.30209517478943,3.96540641784668,0.0,0.243496358394623,1.0,1.59538793563843,6.0,0.0,18.3389129638672,,1.10517168045044,0.0,149.721267700195,1.0,0.348461717367172,145.543273925781,239.758758544922,0.0,
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.176776692271233,79.3119506835938,20.6248626708984,0.125025451183319,7.96738624572754,8.90434551239014,0.400000005960464,1.0,8.5173225402832,0.0,8.61044883728027,0.396654009819031,0.0,54.3279457092285,338.652893066406,0.0,0.36655655503273,1.37969994544983,6.0,2.0,3.45618033409119,-24.1759185791016,29.43,0.0,0.294865041971207,-3.96918749809265,1.07299995422363,0.0,0.0,1.0,0.0377203896641731,2.3929,7.11111116409302,0.0169078856706619,0.0033563687466085,18.8895511627197,0.0,1.06903564929962,0.563538908958435,3.23966932296753,-0.0142494114115834,1.0,114.082997322083,0.0,0.0,0.0,1.70414197444916,-0.00345851643942297,0.0,0.0277777779847383,1.40829122066498,-0.00454095983877778,1.30473780632019,0.52628880739212,0.0402003787457943,0.234198361635208,0.0,160.423675537109,0.0262934267520905,2.0,1.0,0.208887293934822,-71.3884887695312,2.73353123664856,2.0,0.0,-11.7205181121826,0.323617517948151,1.87777376174927,2.41666626930237,0.0372678004205227,4.0,1.21380233764648,1.90357208251953,0.0,5.80730390548706,0.0,0.665845394134521,36.0083999633789,0.666666686534882,1.0,29.4300003051758,1.3731781244278,0.248024508357048,0.349479258060455,67.0,0.175212174654007,60.3578453063965,3.2924485206604,0.0,1.41421353816986,0.0993278697133064,26.859224319458,0.473711222410202,0.0,0.0225656107068062,3.0154824256897,0.0833333358168602,0.0,-0.210801348090172,1.08641755580902,0.142258897423744,184.020004272461,1.0,-0.0346092358231544,0.0,0.0,0.130331009626389,36.634,0.545760869979858,0.0,10.1344566345215,16.0168170928955,9.719651222229,0.111111111111111,0.0,10.0,0.0,-0.304862499237061,11.6644620895386,16.091588973999,16.0,0.0981892347335815,2.00999999046326,11.1627397537231,7.11111111111111,0.0,11.9989995956421,6.16246128082275,3.2396694214876,5.0,0.402368932962418,0.415631204843521,1.0,1.70414201183432,1.52880704402924,0.0,3.43006896972656,0.0,3.96540641784668,0.0,2.81349611282349,4.29827976226807,0.117851130664349,0.416142553091049,1.0,1.99955224990845,8.0,0.0,15.1058940887451,0.0,1.20977282524109,0.0,17.805549621582,1.0,0.469913214445114,150.700439453125,178.229232788086,0.0,0.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,56.8971977233887,17.102481842041,0.448107242584229,5.9972972869873,9.49175930023193,0.333333343267441,4.0,2.73878049850464,0.0,6.559241771698,0.0,0.0,22.458869934082,256.701690673828,0.0,0.0,1.41499996185303,0.0,0.0,4.8872218132019,-7.55177068710327,0.0,2.0,0.0,-1.9536851644516,1.9559999704361,0.0,0.0,0.0,0.0,1.3584,4.0,0.0151592334732413,0.0,11.0407581329346,0.0,0.0,0.489666193723679,3.0,0.0,0.0,48.0439987182617,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.65917581319809,0.0,0.221647158265114,0.0,87.4901504516602,0.036975834518671,0.0,0.0,0.0,-29.4184684753418,1.14982986450195,0.0,0.0,-7.61072158813477,0.293559193611145,0.471404522657394,1.06371819972992,0.0,0.0,0.16666667163372,2.00222492218018,0.0,3.51806354522705,0.333333343267441,0.0,20.2943992614746,0.5,1.0,0.0,2.82842707633972,0.181896656751633,0.0,14.0,0.261861324310303,43.4368896484375,2.40101432800293,0.0,0.0,0.0,14.6056079864502,0.34082418680191,0.0,0.0,2.4365508556366,0.0,0.0,-0.114601768553257,1.51646769046783,0.0,69.0,1.0,-0.0296481158584356,0.0,4.0,0.12646709382534,20.394,0.546173214912415,0.0,4.0,12.2100191116333,3.0,0.333333333333333,0.0,1.0,0.0,-0.294572412967682,2.0,6.96095895767212,10.0,0.0533311441540718,1.89999997615814,1.0,4.0,0.0,11.789999961853,0.0,3.0,2.0,0.0,0.522187173366547,0.0,4.0,4.86492729187012,0.0,1.0,0.0,1.0,0.0,0.5,0.0,0.0,0.302358984947205,0.0,0.0,4.0,0.0,6.39305210113525,0.0,0.0,0.0,81.7213973999023,1.0,0.0,86.3156661987305,169.211547851562,0.0,0.0
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,4.35731554031372,746.583251953125,48.0374755859375,0.399851411581039,12.5465898513794,20.651346206665,0.5,4.0,51.1689262390137,0.0,34.4417953491211,4.65889692306519,4.0,87.9761734008789,539.719299316406,0.0,8.05725002288818,1.32949995994568,0.0,0.0,4.34051609039307,-137.070510864258,43.37,1.0,11.0749111175537,-17.0034236907959,3.98399996757507,0.0,0.0,2.0,0.396180242300034,4.0633,18.3673477172852,0.111328281462193,-0.198549151420593,59.7962036132812,0.0,6.49194860458374,0.80589747428894,6.55785131454468,0.0211812630295753,6.9050555229187,312.238991737366,0.0833333358168602,0.0721687823534012,3.0,2.74934911727905,-0.00518210418522358,0.447213590145111,0.368305385112762,11.8096294403076,-0.00952187739312649,16.9324474334717,0.771780073642731,0.773914039134979,1.20246529579163,0.0,141.696563720703,0.0332615599036217,3.0,2.0,1.70344305038452,-220.769119262695,9.80707931518555,3.0,0.138146460056305,-27.3861293792725,0.189779549837112,8.86342430114746,3.05301475524902,0.741975128650665,0.0,7.97078561782837,1.76757025718689,81.1579132080078,14.56236743927,0.646330416202545,6.85861444473267,93.5656967163086,1.0,2.0,43.3699989318848,6.04276371002197,0.166522175073624,5.46986627578735,489.0,0.259265542030334,297.512359619141,9.8881492614746,0.0,4.04875373840332,3.94029355049133,463.536560058594,0.228219956159592,0.0721687823534012,3.02327656745911,12.8219499588013,0.438638031482697,0.0,-0.355576127767563,1.4045205116272,1.03485023975372,2536.03002929688,0.869285106658936,-0.0441087670624256,0.0,2.0,0.333123087882996,95.423,0.488746106624603,8.0,27.3234062194824,16.0061473846436,29.3283672332764,0.0714285714285714,0.0,51.0,0.0,-0.340099722146988,47.0991134643555,0.643160045146942,53.0,1.6212033033371,3.54999995231628,53.6567344665527,18.3673469387755,0.0,11.988395690918,49.3246421813965,6.55785123966942,2.0,2.56876659393311,0.515922963619232,0.0,2.74934911242604,0.439899384975433,8.0,11.5803823471069,0.0,12.3649597167969,0.190450415015221,10.2274761199951,22.7578048706055,1.04595506191254,0.209650978446007,2.0,9.15804767608643,4.0,3.0,114.67325592041,0.0,7.57977485656738,0.130714923143387,337.484069824219,2.0,5.46999931335449,967.352416992188,479.180633544922,0.0,1.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.06531405448914,305.453186035156,46.868408203125,0.277336806058884,8.57056617736816,22.831226348877,0.5,0.0,23.9055938720703,0.0,12.6080703735352,0.554505228996277,0.0,115.662582397461,488.090209960938,0.0,0.540796756744385,0.931100010871887,12.0,4.0,5.53903722763062,-117.224685668945,35.25,0.0,0.602014720439911,-12.563591003418,1.82599997520447,0.0,0.0,0.0,0.158145248889923,3.7145,11.484375,0.0860472396016121,-0.0615888610482216,31.869930267334,0.0,1.62954914569855,0.855598151683807,5.36507940292358,-0.013026176020503,1.53261888027191,209.5909948349,0.0,0.0,0.0,3.5,-0.0063239554874599,0.0,0.0555555559694767,1.96420383453369,-0.0619644075632095,2.76322031021118,0.576618015766144,0.0702150091528893,0.584405601024628,0.0,221.290435791016,0.0436816476285458,2.0,0.0,0.421290040016174,-224.279098510742,4.9066047668457,2.0,0.0,-24.0371799468994,0.305756390094757,3.56145358085632,1.25826513767242,0.0,8.0,2.18141603469849,0.86694723367691,34.5830268859863,12.1195592880249,0.0,1.30057799816132,70.4521026611328,1.0,2.0,35.25,0.0,0.122446238994598,0.918176889419556,240.0,0.357598811388016,157.524719238281,9.81843948364258,0.0,0.0,0.361859768629074,159.652191162109,0.423381984233856,0.0,0.180626302957535,11.9332714080811,0.16666667163372,0.0,-0.429100036621094,1.18731474876404,0.284517794847488,466.029998779297,0.933834314346313,-0.0459889248013496,0.0,0.0,0.118355363607407,62.3804,0.551024198532104,0.0,23.8472099304199,34.9688529968262,18.7821063995361,0.125,0.0,18.0,0.0,-0.310048550367355,26.5642127990723,4.16223049163818,25.0,1.0428546667099,2.45000004768372,23.5642127990723,11.484375,0.0,11.8500003814697,14.7821063995361,5.36507936507936,12.0,0.98559856414795,0.35895374417305,0.0,3.5,3.64870190620422,0.0,6.48749780654907,1.0,8.69190216064453,0.0,4.93752384185791,12.3619976043701,0.0,0.103821031749249,0.0,3.60103964805603,14.0,1.0,48.9087867736816,1.0,3.21497464179993,0.0661656782031059,80.0923690795898,2.0,1.65425360202789,529.732299804688,301.3828125,0.0,1.0
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,44.2216835021973,52.3919944763184,0.414251744747162,7.65069675445557,12.8665266036987,0.333333343267441,7.0,2.41843152046204,0.0,5.54220676422119,0.70141464471817,1.0,83.7540283203125,287.282836914062,0.0,0.0353479757905006,2.29769992828369,0.0,0.0,3.45525002479553,-64.599365234375,0.0,0.0,0.0,-12.6278448104858,2.81800007820129,0.0,0.0,2.0,0.40569195151329,2.3524,7.0,0.206844985485077,-0.160426452755928,10.2177934646606,0.0,2.5980761051178,0.61373907327652,1.85185182094574,-0.168829381465912,0.0,151.921995162964,0.0,0.0,0.0,2.66666674613953,0.126409858465195,0.0,0.0,0.577350258827209,0.0,0.0,0.179457068443298,0.0,0.138414978981018,3.0,262.152191162109,0.0402725525200367,0.0,0.0,0.521869122982025,-202.197616577148,2.16492915153503,0.0,0.0155869917944074,-39.5254707336426,0.216338753700256,1.93857371807098,0.797045171260834,0.159065887331963,0.0,0.742307484149933,5.27942514419556,32.2034187316895,2.7983078956604,0.0,0.0,21.816499710083,0.5,1.0,0.0,0.0,0.557038903236389,0.0,29.0,0.131242915987968,18.3174457550049,1.42244672775269,0.0,0.0,0.0,14.1282205581665,0.820542931556702,0.0,0.0,4.11067867279053,0.0,0.0,-0.632883608341217,1.71937203407288,0.0,7.05000019073486,0.899202466011047,-0.123715706169605,0.0,2.0,0.429661273956299,21.549,0.840521335601807,0.0,26.9316387176514,34.9701538085938,11.6488304138184,0.166666666666667,0.0,6.0,0.0,-0.167861774563789,26.8677158355713,8.29987907409668,8.0,0.578815937042236,1.12999999523163,28.0140857696533,7.0,0.0,11.998706817627,0.0,1.85185185185185,0.0,1.65470051765442,0.464598923921585,0.0,2.66666666666667,7.86563682556152,0.0,3.52072596549988,0.0,0.0,0.288675129413605,1.73205077648163,0.0,0.866025388240814,0.284831136465073,0.0,0.0,0.0,0.0,5.87297439575195,2.0,0.0,0.100797511637211,-204.818130493164,1.0,0.0,246.419311523438,57.3340644836426,0.0,0.0
+InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,2.65972423553467,380.993927001953,60.0639686584473,0.279193937778473,10.0947732925415,23.6610908508301,0.5,7.0,32.6634750366211,0.0,16.1590690612793,1.16830015182495,0.0,168.192138671875,481.889739990234,0.0,1.61710619926453,2.49710011482239,12.0,5.0,3.26874136924744,-243.280426025391,29.1,1.0,1.88057208061218,-20.4744491577148,2.99499988555908,0.0,0.0,1.0,0.499009341001511,3.7586,14.9173555374146,0.0517846085131168,-0.211519926786423,36.6409301757812,0.0,4.35027503967285,0.960477530956268,5.65289258956909,-0.214725509285927,5.9316611289978,267.164992332458,0.0,0.0441941730678082,1.0,3.12244892120361,0.215412691235542,0.0,0.153896108269691,5.26935577392578,-0.0362984612584114,7.16660213470459,0.468317151069641,0.219937637448311,0.677394330501556,3.0,299.039916992188,0.0420686192810535,2.0,1.0,0.616966426372528,-432.544372558594,6.0435619354248,2.0,0.0134987309575081,-36.4028778076172,0.186718568205833,4.65773344039917,2.21672177314758,0.101629339158535,7.0,3.30901336669922,6.23550844192505,80.5506591796875,13.5735177993774,0.0,2.42484259605408,74.8359985351562,1.0,3.0,29.1000003814697,0.0,0.322192192077637,1.70747196674347,342.0,0.33867734670639,148.147079467773,10.6538963317871,0.0,0.0,1.0067013502121,214.286376953125,0.531682848930359,0.078567422926426,0.651005148887634,13.3079538345337,0.37359693646431,1.0,-0.769049227237701,1.30937790870667,0.628175258636475,644.049987792969,0.85678368806839,-0.0647230818867683,0.0,2.0,0.484786361455917,69.3687,0.543676495552063,1.0,25.640588760376,19.001256942749,24.409818649292,0.136363636363636,0.0,31.0,0.0,-0.270173907279968,40.6356010437012,8.39638423919678,30.0,0.70289933681488,2.55999994277954,37.5196762084961,14.9173553719008,0.0,11.9974021911621,26.7419090270996,5.65289256198347,8.0,2.37977266311646,0.486507445573807,0.0,3.12244897959184,0.0,1.0,9.54988098144531,0.0,9.72837352752686,0.288675129413605,7.43842792510986,17.9952964782715,0.80401074886322,0.163312241435051,0.0,5.76847648620605,15.0,2.0,62.8371696472168,0.0,4.91395950317383,0.143216341733932,-35.6394309997559,3.0,3.40921974182129,813.538269042969,263.400482177734,0.0,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,36.0442047119141,20.7090682983398,0.285714119672775,3.71501851081848,6.40444898605347,0.5,4.0,1.08309066295624,0.0,4.53562116622925,0.0,0.0,26.2719268798828,243.662460327148,0.0,0.0,-0.280600011348724,0.0,0.0,2.50187182426453,-6.97099781036377,45.82,0.0,0.0,-3.48549890518188,0.34799998998642,0.0,0.0,0.0,0.087612047791481,0.4161,4.0,0.110716313123703,-0.00135040213353932,6.46437883377075,0.0,0.0,0.495076507329941,1.33333337306976,-0.0424556247889996,0.0,58.015998840332,0.5,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.557498574256897,0.0,0.147926777601242,0.0,107.820983886719,0.0262841023504734,2.0,2.0,0.0745356008410454,-28.6092376708984,0.8123619556427,0.0,0.0,-14.3046188354492,0.5,0.439683973789215,0.548828482627869,0.0,0.0,0.0,0.0787363573908806,0.0,2.01623344421387,0.0,0.0,8.30230045318604,1.0,0.0,34.1399993896484,0.0,0.333176523447037,0.0,9.0,0.212809130549431,33.0994720458984,1.24417495727539,0.0,0.0,0.0,8.78261947631836,0.442501395940781,0.0,0.0,1.56052386760712,0.0,0.0,-0.117413401603699,1.6518839597702,0.0,24.0300006866455,1.0,-0.0587067008018494,0.0,0.0,0.166402727365494,15.086,0.810365974903107,0.0,5.90892601013184,16.0168685913086,4.27311706542969,0.0,0.0,0.0,0.0,-0.280141919851303,4.43865299224854,26.3144702911377,7.0,0.223229914903641,1.24000000953674,0.0,4.0,0.0,11.9999990463257,0.0,1.33333333333333,0.0,0.577350258827209,0.555803835391998,0.0,0.0,3.37390065193176,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.272204846143723,1.0,0.0,2.0,0.0,3.25175404548645,0.0,0.0,0.0,28.0205020904541,0.0,0.0,64.6534423828125,135.841491699219,0.0,0.0
+InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,5.96488189697266,1286.09704589844,77.1876754760742,0.305933773517609,10.8546524047852,33.8250503540039,0.5,2.0,84.7284317016602,0.0,29.9453125,1.93993198871613,2.0,96.8184127807617,474.669586181641,0.0,2.96090459823608,-2.1324999332428,16.0,10.0,5.01822757720947,-258.904876708984,96.59,1.0,3.64025974273682,-27.4797134399414,2.13199996948242,1.0,0.0,1.0,1.06453263759613,3.0236,19.93359375,0.0531595759093761,-0.493002206087112,52.2846870422363,0.0,5.77586221694946,0.759440124034882,7.60183238983154,0.0223001558333635,27.5482120513916,368.211990356445,0.25,0.0793816149234772,1.0,2.92590022087097,-0.32501631975174,2.1991720199585,0.160224080085754,11.3392820358276,0.461525768041611,17.2503566741943,0.758918046951294,0.251238137483597,2.02944421768188,0.0,152.778182983398,0.0533754825592041,7.0,1.0,0.794399976730347,-408.548492431641,8.52770328521729,8.0,0.0,-43.3626251220703,0.134424090385437,6.43791484832764,6.12089967727661,0.176180154085159,2.0,5.09723567962646,4.54755640029907,159.049270629883,18.2056312561035,0.391486763954163,3.85636234283447,103.514297485352,1.0,3.0,92.6800003051758,1.82378327846527,0.0814542099833488,2.63664174079895,504.0,0.207973450422287,304.781158447266,11.1169271469116,0.0,7.74337148666382,1.73660910129547,815.02392578125,0.241081967949867,0.196418553590775,1.16478872299194,21.4355716705322,0.499485075473785,0.0,-0.644684135913849,1.43056833744049,1.02427113056183,1548.07995605469,0.749022364616394,-0.0684256553649902,2.99549388885498,0.0,0.203467860817909,98.6928,0.589829623699188,0.0,34.1957511901855,16.0025634765625,36.6492881774902,0.09375,0.0,57.0,0.0,-0.376685231924057,56.0842170715332,3.61769199371338,44.0,0.9678036570549,2.77999997138977,67.1833267211914,19.93359375,0.0,11.996150970459,73.2762451171875,7.6018325697626,11.0,1.97248339653015,0.534804880619049,0.0,2.92590027700831,1.73526239395142,0.0,12.3626461029053,0.0,1.32454168796539,0.0,11.7608594894409,14.1603002548218,0.691060602664948,0.336209148168564,3.0,11.1883230209351,20.0,2.0,168.788848876953,0.0,9.12932586669922,0.250977635383606,328.162475585938,3.0,7.41669988632202,1694.6455078125,480.940673828125,3.0,6.0
+InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,1.0577198266983,264.014068603516,28.8001651763916,0.417589128017426,9.89556980133057,14.3759746551514,0.428571432828903,2.0,17.7467517852783,0.0,17.1496906280518,0.674624979496002,1.0,44.3678817749023,413.331390380859,0.0,0.988320231437683,-1.49360001087189,6.0,1.0,3.59803557395935,-34.4543304443359,45.56,2.0,1.13762044906616,-6.35621070861816,0.523000001907349,0.0,0.0,1.0,0.137881591916084,2.2279,10.5155553817749,0.15238444507122,-0.0746477469801903,30.3703098297119,0.0,1.42949759960175,0.764125883579254,5.18559551239014,0.0402817465364933,1.0,178.129996299744,0.0,0.0,0.0,2.53439998626709,-0.0514110624790192,0.0,0.0893949195742607,2.47093868255615,0.0421902388334274,3.28537702560425,0.771516382694244,0.0754867568612099,0.599128901958466,0.0,100.68433380127,0.0326234959065914,4.0,1.0,0.26916179060936,-78.1874389648438,4.91433906555176,4.0,0.0,-14.4241905212402,0.339541614055634,3.54266023635864,2.12111711502075,0.0592965446412563,4.0,2.64860916137695,2.23084092140198,27.3318557739258,7.89516830444336,0.0,1.9258975982666,51.6682014465332,0.75,2.0,45.560001373291,0.0,0.107928685843945,1.35407280921936,164.0,0.184216544032097,149.816207885742,4.57095003128052,0.0,0.0,0.594136595726013,116.341300964355,0.228483617305756,0.0,0.330793380737305,6.33496332168579,0.185395404696465,0.0,-0.177431285381317,1.37972283363342,0.165963649749756,602.039978027344,0.937975645065308,-0.0327329114079475,0.0,0.0,0.0949622839689255,51.1102,0.45321723818779,4.0,15.8544330596924,15.9949188232422,16.5781955718994,0.133333333333333,1.0,19.0,0.200000002980232,-0.326467096805573,20.7167625427246,9.28030204772949,27.0,1.20310080051422,2.11999988555908,20.9936656951904,10.5155555555556,1.0,11.9884376525879,18.1871910095215,5.18559556786704,2.0,0.469416111707687,0.508916437625885,1.0,2.5344,1.49941504001617,4.0,5.51472949981689,0.0,9.53586959838867,0.0,4.74757766723633,7.35996675491333,0.136082768440247,0.26866015791893,0.0,3.92613959312439,6.0,2.0,37.3066101074219,0.0,3.11477899551392,0.062024362385273,239.294570922852,2.0,1.60593521595001,342.201507568359,339.978912353516,2.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.336287319660187,196.024200439453,47.9198341369629,0.195654213428497,7.70655202865601,18.7747421264648,0.5,2.0,9.93958473205566,0.0,7.15524196624756,0.424495458602905,0.0,61.5617942810059,297.069793701172,0.0,0.356338948011398,-1.25680005550385,6.0,3.0,3.55406260490417,-60.4265174865723,92.07,0.0,0.353600591421127,-10.7052593231201,1.11899995803833,1.0,0.0,0.0,0.1363325715065,1.4058,9.09090900421143,0.000838894222397357,-0.00785464141517878,19.1667575836182,0.0,2.12630128860474,0.577421963214874,3.59999990463257,-0.0252186134457588,1.65096366405487,148.076996803284,0.814325273036957,0.0,0.0,2.21453285217285,-0.0120617337524891,0.0,0.0240562614053488,2.02068448066711,-0.0661006271839142,2.72215032577515,0.543702900409698,0.0354054644703865,0.533676326274872,0.0,167.602111816406,0.0511142760515213,4.0,2.0,0.259686440229416,-164.511322021484,2.83907103538513,2.0,0.0,-29.145092010498,0.365456938743591,2.00022840499878,2.2373571395874,0.0339391753077507,3.0,1.22483849525452,1.57954621315002,70.2393798828125,6.66884660720825,0.0,0.645625233650208,9.67249965667725,1.0,1.0,80.3899993896484,0.0,0.221953719854355,0.394091933965683,99.0,0.247750446200371,73.3542327880859,4.42589521408081,0.0,0.0,0.142356008291245,72.0014877319336,0.456297129392624,0.0,0.0305836480110884,6.8961353302002,0.0680413842201233,0.0,-0.447882443666458,1.16411471366882,0.175366476178169,179.050003051758,0.808773159980774,-0.0793475732207298,0.0,0.0,0.260217815637589,41.3412,0.493705064058304,0.0,14.0433835983276,15.996922492981,12.7713947296143,0.0909090909090909,0.0,14.0,0.0,-0.383908122777939,17.767578125,10.4598379135132,17.0,0.00559445703402162,1.57000005245209,17.2107582092285,9.09090909090909,0.0,11.8500003814697,10.5462961196899,3.6,6.0,0.971404492855072,0.474755436182022,0.0,2.21453287197232,4.6940279006958,0.0,4.7717170715332,1.0,1.65096366405487,0.0,3.58154726028442,5.85380077362061,0.333333343267441,0.335493862628937,0.0,2.19468545913696,11.0,1.0,16.6638298034668,0.0,1.74405467510223,0.191226854920387,32.1049346923828,1.0,0.978095650672913,360.535522460938,199.707046508789,0.0,0.0
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,2.47297692298889,832.31884765625,96.0435333251953,0.426359057426453,11.6217594146729,33.342903137207,0.5,4.0,84.2173767089844,0.0,26.3368988037109,1.46677803993225,0.0,246.279190063477,450.681854248047,0.0,1.64263105392456,-1.24890005588531,12.0,3.0,4.3900671005249,-597.408630371094,149.03,3.0,1.66931140422821,-43.6799430847168,0.386000007390976,1.0,1.0,0.0,0.638088941574097,1.5463,22.6800003051758,0.0710484832525253,-0.274603754281998,52.3251037597656,0.0,4.73117160797119,0.651632845401764,10.3469390869141,0.112113937735558,4.64250040054321,384.287993431091,1.48550200462341,0.0,4.0,6.49750089645386,-0.258172333240509,0.0,0.0766792371869087,6.77989387512207,0.0262050144374371,8.36542320251465,0.492533504962921,0.0830052196979523,1.1947568655014,0.0,353.522888183594,0.0478622615337372,8.0,4.0,0.865191280841827,-857.553649902344,8.73405265808105,9.0,0.0361295826733112,-62.700626373291,0.135082826018333,6.49956655502319,5.51379013061523,0.113272249698639,8.0,4.34638118743896,1.55975115299225,245.960983276367,18.1383056640625,0.0,2.77875185012817,108.446899414062,1.0,6.0,,0.0,0.121322743594646,1.82762670516968,742.0,0.218724176287651,239.032043457031,11.3358163833618,0.0,0.0,0.970848202705383,579.828918457031,0.507466495037079,0.0,0.53082811832428,23.2280941009521,0.253436774015427,2.0,-1.23098039627075,1.57145118713379,0.32819864153862,1180.09997558594,0.646933853626251,-0.0900039821863174,0.0,0.0,0.294418752193451,100.5129,0.59675395488739,0.0,39.4400520324707,31.9720726013184,41.0832366943359,0.2,0.0,42.0,1.40566754341125,-0.327805608510971,53.6796188354492,2.53132963180542,42.0,1.28869903087616,2.33999991416931,55.6004219055176,22.68,0.0,11.9883060455322,50.1462745666504,10.3469387755102,14.0,2.51230525970459,0.548338115215302,1.0,6.49750096116878,0.614285290241241,0.0,12.5559740066528,0.0,10.931378364563,0.20412415266037,9.69756984710693,16.0254917144775,0.580769538879395,0.303985953330994,0.0,7.64509916305542,28.0,9.0,182.90364074707,0.0,5.90492820739746,0.353066116571426,-10.4029588699341,6.0,3.71394181251526,1689.87255859375,343.119934082031,1.0,0.0
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.421097666025162,194.434020996094,21.0989799499512,0.213684946298599,8.17500782012939,14.4437055587769,0.428571432828903,5.0,19.3415794372559,0.0,14.0052766799927,0.208842352032661,0.0,34.2914581298828,380.433898925781,0.0,0.172654092311859,1.07070004940033,6.0,1.0,5.39664840698242,-22.9676704406738,27.96,0.0,0.178267031908035,-2.5318922996521,0.5,0.0,0.0,0.0,0.0909542217850685,2.2469,9.09090900421143,0.0197748523205519,-0.0194039475172758,24.7147235870361,0.0,0.721687853336334,0.754510998725891,4.79289960861206,-0.00125383329577744,0.0,138.108997344971,0.0,0.0,0.0,3.78698229789734,-0.0525638051331043,0.0,0.0320750139653683,0.760310351848602,0.0175156276673079,0.953232765197754,0.763065934181213,0.0143443830311298,0.511084854602814,0.0,90.1377563476562,0.037966400384903,3.0,0.0,0.274535596370697,-60.3722991943359,3.42871761322021,3.0,0.0,-6.65527534484863,0.279443323612213,2.37220549583435,1.90128481388092,0.0,5.0,1.09527039527893,1.14639854431152,0.0,11.0482149124146,0.5,0.635743260383606,48.8911018371582,0.75,2.0,27.9599990844727,1.73832869529724,0.130058914422989,0.413724303245544,120.0,0.356101542711258,110.438499450684,8.92845344543457,0.0,0.5,0.127752721309662,73.9692916870117,0.236934080719948,0.0,0.0571946054697037,5.49487543106079,0.102062076330185,0.0,-0.158693268895149,1.43201971054077,0.0721687823534012,374.029998779297,1.0,-0.0174939073622227,0.0,0.0,0.103595890104771,44.645,0.661741256713867,0.0,12.079963684082,14.0050859451294,12.2185316085815,0.181818181818182,1.0,10.0,1.0,-0.197723895311356,14.1909141540527,2.0658016204834,22.0,0.218476831912994,2.00999999046326,11.1632966995239,9.09090909090909,1.41421353816986,11.8500003814697,7.83092641830444,4.79289940828402,6.0,0.61237245798111,0.556593537330627,2.0,3.78698224852071,0.785314083099365,0.0,4.47523307800293,0.0,6.08364343643188,0.0,2.87701010704041,3.04182171821594,0.0,0.172089770436287,2.0,2.04485034942627,9.0,3.0,34.0985565185547,0.0,1.65869188308716,0.0,200.158401489258,2.0,0.739859580993652,254.80632019043,290.296142578125,0.0,0.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,2.80223941802979,,,,10.0207033157349,,0.5,0.0,,0.0,15.9924840927124,1.31305491924286,2.0,,,0.0,1.70420050621033,-2.92689990997314,17.0,7.0,4.92051410675049,,131.36,0.0,2.05662989616394,,0.0280000008642673,5.0,0.0,0.0,0.730861186981201,1.988,16.84375,,-0.126953318715096,40.0155143737793,0.0,4.74640226364136,,6.48148155212402,-0.251307457685471,15.1241436004639,292.157992362976,2.4663667678833,0.0,1.0,3.16534781455994,-0.146527543663979,1.41714465618134,0.0618999414145947,7.5570855140686,0.230812728404999,11.1309700012207,,0.11434417963028,,0.0,,,6.0,1.0,0.687337934970856,,6.34999465942383,7.0,0.0,,,4.93372344970703,,0.115376368165016,5.0,3.44985365867615,8.56674385070801,,,0.0,2.38159418106079,26.5088005065918,1.0,1.0,127.449996948242,0.0,,1.62139940261841,368.0,,,,0.0,0.0,0.926616668701172,,,0.0,0.529114484786987,,0.168957859277725,0.0,,,0.533011436462402,834.070007324219,,,0.0,0.0,0.256984502077103,76.244,,0.0,27.4212837219238,16.0068874359131,26.6567363739014,0.0416666666666667,0.0,40.0,0.0,-0.386504948139191,41.3134727478027,,34.0,,2.33999991416931,48.6331558227539,16.84375,0.0,11.9884796142578,44.1858177185059,6.48148148148148,1.0,1.96120929718018,,0.0,3.16534777176177,,12.0,10.0367803573608,0.0,2.60102272033691,0.0,8.61163425445557,15.9185342788696,0.62265956401825,,0.0,7.13195848464966,11.0,2.0,,0.0,5.547278881073,,,1.0,4.11344289779663,,,1.0,1.0
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,5.88321208953857,223.416809082031,118.617385864258,0.310833990573883,16.7201957702637,22.4285831451416,0.333333343267441,0.0,14.1053991317749,0.0,5.15799999237061,20.1084079742432,0.0,418.753356933594,662.022033691406,0.0,44.4492645263672,4.4987998008728,0.0,0.0,7.08480787277222,-759.677795410156,17.07,0.0,89.2619247436523,-68.4490127563477,3.7260000705719,0.0,0.0,0.0,0.650667309761047,4.6182,13.4399995803833,0.254115641117096,0.113576859235764,40.2019996643066,0.125,18.0511207580566,0.516901016235352,2.22222232818604,-0.149102911353111,0.0,490.638987541199,0.0,0.941946685314178,1.0,0.449999988079071,-0.709297060966492,0.0,3.82886695861816,39.6188278198242,0.187556475400925,78.5701141357422,0.173062115907669,11.9094018936157,0.313959151506424,0.0,588.458129882812,0.0315180346369743,1.0,1.0,4.87904167175293,-1067.54626464844,9.37359142303467,1.0,0.72766101360321,-96.1887969970703,0.161628842353821,12.0342350006104,2.24975180625916,6.60338497161865,0.0,15.3058862686157,20.239200592041,49.5890159606934,6.56050825119019,0.0,13.9175109863281,83.1997985839844,0.5,0.0,17.0699996948242,0.0,0.125341817736626,11.7746887207031,221.0,0.0522207021713257,87.636978149414,2.64362859725952,0.125,0.0,8.83083152770996,158.985870361328,0.826937854290009,0.894337594509125,5.95126962661743,15.9604272842407,3.57286286354065,0.0,-1.50018227100372,1.11512887477875,10.947527885437,205.110000610352,0.930314421653748,-0.135170459747314,0.0,0.0,0.227750346064568,88.116,0.384889185428619,0.0,98.9020080566406,34.9779205322266,44.8494644165039,0.0,0.0,72.0,0.0,-0.293300718069077,116.025581359863,7.71003532409668,21.0,1.66712784767151,1.35000002384186,273.047332763672,13.44,0.0,11.9985313415527,258.300506591797,2.22222222222222,1.0,4.49102544784546,0.419405698776245,0.0,0.45,0.23650985956192,1.0,11.5013885498047,0.0,0.0,0.644337594509125,14.3867511749268,0.0,5.66212558746338,0.342923402786255,0.0,13.2141017913818,2.0,1.0,30.5811653137207,10.0,11.3249454498291,0.0696855634450912,-465.305236816406,0.0,8.67335605621338,1290.96313476562,123.15291595459,0.0,0.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,2.48789691925049,479.279144287109,52.0753211975098,0.443264305591583,,20.163330078125,0.454545468091965,2.0,58.0759391784668,0.0,17.0856914520264,1.13458657264709,0.0,164.366775512695,552.287719726562,0.0,1.42490601539612,0.166700005531311,12.0,5.0,,-235.081802368164,87.28,0.0,1.6287670135498,-19.3461494445801,6.9210000038147,0.0,0.0,1.0,0.255127787590027,3.8385,17.8111991882324,0.0352500155568123,-0.0238393116742373,44.2943077087402,0.0,3.67789196968079,0.97254204750061,7.92000007629395,-0.134345144033432,6.72347736358643,294.204993247986,0.595275402069092,0.0,2.0,4.15879011154175,-0.0303812120109797,0.0,0.0726673752069473,5.69190645217896,0.0746041536331177,8.2508716583252,0.552768051624298,0.118647456169128,0.790583789348602,0.0,271.127410888672,0.033259954303503,5.0,3.0,0.610982358455658,-387.773742675781,6.96616077423096,3.0,0.0,-31.9119930267334,0.200345665216446,5.13476133346558,3.2718551158905,0.0827620327472687,7.0,3.50165772438049,0.0277888905256987,53.9467506408691,18.2153911590576,0.0,2.35384774208069,33.880500793457,0.833333313465118,3.0,75.5999984741211,1.4901704788208,0.143894895911217,1.60738503932953,432.0,0.338847219944,203.153442382812,14.3014430999756,0.0,1.49918401241302,0.771543741226196,290.555541992188,0.447231948375702,0.0,0.409838229417801,12.223705291748,0.206930264830589,1.0,-0.63964319229126,1.46246421337128,0.435882389545441,938.059997558594,0.91101336479187,-0.052639689296484,0.0,0.0,,90.6437,0.570821166038513,0.0,26.4033718109131,,27.2975673675537,0.12,0.0,37.0,1.0,,38.4323196411133,9.52267456054688,36.0,0.642092764377594,2.67000007629395,41.7340431213379,17.8112,0.577350258827209,,37.8409767150879,7.92,13.0,1.59929239749908,0.44837874174118,1.0,4.15879017013232,0.923161268234253,0.0,10.0904054641724,0.0,8.92957592010498,0.0,8.27890110015869,17.8824920654297,0.423946142196655,0.179620355367661,1.0,6.83906745910645,22.0,3.0,106.336296081543,0.0,5.78041744232178,0.0889866128563881,63.9796295166016,3.0,3.55745267868042,867.052856445312,335.107055664062,0.0,0.0
+InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.805052697658539,584.657592773438,42.4558944702148,0.266637057065964,9.26693534851074,16.462610244751,0.5,10.0,53.3778762817383,0.0,26.9245548248291,1.70910513401031,0.0,93.0233383178711,492.896697998047,0.0,1.47411918640137,2.15569996833801,6.0,3.0,4.34328508377075,-129.93327331543,49.36,1.0,1.23479688167572,-15.0549325942993,2.58999991416931,1.0,1.0,5.0,0.331906646490097,2.2385,16.0555553436279,0.0495847910642624,-0.169066414237022,43.4754447937012,0.0,4.08338117599487,0.975522100925446,6.96320009231567,0.0174490232020617,1.68811810016632,228.161993980408,0.5,0.0,1.0,5.26748991012573,0.010251346975565,0.333333343267441,0.0240562614053488,3.41538190841675,0.000887386791873723,3.67450094223022,0.722695708274841,0.0579334497451782,1.00944793224335,0.0,160.610626220703,0.0284237265586853,2.0,1.0,1.37268006801605,-224.337936401367,6.26211738586426,3.0,0.176776692271233,-25.9932823181152,0.247099101543427,5.4100022315979,2.81936144828796,0.144213959574699,3.0,3.12628388404846,4.6470422744751,86.2887802124023,17.5004444122314,0.982593178749084,1.66597950458527,73.7997970581055,1.0,6.0,46.5299987792969,5.74553537368774,0.189398601651192,1.07921051979065,290.0,0.341984689235687,242.432495117188,13.8133277893066,0.0,4.08059597015381,0.459984123706818,338.625213623047,0.277304291725159,0.0,0.250452399253845,9.5349054336548,0.0680413842201233,0.0,-0.387333482503891,1.31414222717285,0.184195280075073,1294.03002929688,0.851016998291016,-0.0448790304362774,0.0,5.0,0.284284740686417,70.1195,0.645513236522675,3.0,20.3234062194824,15.9987077713013,19.3283672332764,0.333333333333333,0.0,24.0,0.0,-0.35090696811676,27.434928894043,0.752969920635223,40.0,0.867755889892578,2.77999997138977,27.3209190368652,16.0555555555556,0.0,11.9961862564087,17.6604595184326,6.9632,4.0,2.03019595146179,0.401991903781891,0.0,5.26748971193416,0.142951935529709,2.0,8.04465103149414,0.0,4.92238664627075,0.20412415266037,5.83364200592041,8.35253810882568,0.814774572849274,0.161102265119553,4.0,3.32828211784363,7.0,2.0,104.672866821289,0.0,2.62179136276245,0.148982986807823,257.964263916016,6.0,1.36887848377228,808.995544433594,418.574890136719,0.0,1.0
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,2.21820974349976,314.515563964844,51.8126945495605,0.314719349145889,10.0913963317871,20.0989723205566,0.5,0.0,25.3399143218994,0.0,11.0948629379272,1.05785858631134,0.0,81.311767578125,347.650970458984,0.0,1.49037802219391,0.30009999871254,12.0,5.0,5.52396297454834,-99.649154663086,60.16,0.0,1.90745329856873,-13.9861764907837,0.298000007867813,0.0,0.0,0.0,0.264831691980362,2.0442,12.055401802063,0.0124469650909305,-0.0788714662194252,33.3451385498047,0.0,3.28457951545715,0.814218044281006,4.59183692932129,-0.00414506532251835,10.4148330688477,214.158994674683,0.200000002980232,0.0,2.0,1.96000003814697,0.00671388627961278,0.0,0.0674590393900871,5.63991785049438,-0.147704586386681,9.08463096618652,0.581929206848145,0.114565081894398,0.713165521621704,0.0,184.37483215332,0.0455745160579681,3.0,2.0,0.486962258815765,-225.954940795898,5.26230764389038,3.0,0.0,-31.7137222290039,0.246772617101669,4.00885343551636,2.50855159759521,0.100592233240604,7.0,2.94919228553772,0.0900600105524063,93.362434387207,12.0485982894897,0.0,2.11701822280884,71.2730026245117,1.0,0.0,60.1599998474121,0.0,0.158551320433617,1.51151514053345,224.0,0.334512710571289,113.181045532227,9.3900785446167,0.0,0.0,0.826553225517273,138.705581665039,0.418070822954178,0.0,0.472833603620529,8.86391639709473,0.188411757349968,0.0,-0.512353897094727,1.39589548110962,0.421664476394653,512.030029296875,0.788300216197968,-0.0719110146164894,0.0,0.0,0.195505529642105,64.1614,0.548050999641418,0.0,18.9089260101318,15.9959230422974,19.8303699493408,0.0,0.0,31.0,0.0,-0.302582800388336,29.660737991333,5.16758584976196,26.0,0.149968490004539,2.67000007629395,33.9891052246094,12.0554016620499,0.0,11.8500003814697,29.6532897949219,4.59183673469388,10.0,1.21790635585785,0.533125162124634,0.0,1.96,0.862616956233978,0.0,7.57633304595947,1.0,6.63059282302856,0.0,6.79351997375488,17.832727432251,0.425380796194077,0.208202764391899,0.0,5.83452558517456,17.0,3.0,40.9210968017578,0.0,5.05256223678589,0.211699768900871,72.2637405395508,0.0,3.33814358711243,540.470520019531,256.638580322266,0.0,0.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0680413842201233,116.457458496094,13.0784788131714,0.28251713514328,8.47796726226807,9.37670040130615,0.400000005960464,0.0,12.9510593414307,,13.118483543396,0.790402293205261,0.0,25.1154079437256,340.706634521484,0.0,0.711787641048431,2.74259996414185,6.0,3.0,6.00395488739014,-10.954963684082,0.0,0.0,0.838514804840088,-1.26122045516968,3.25799989700317,,0.0,3.0,0.00474509876221418,2.6118,7.11111116409302,0.0300077088177204,-0.000931941729504615,23.841516494751,0.0,1.47827804088593,0.515122056007385,2.72222232818604,-0.00120459171012044,1.65096366405487,108.098997116089,0.0,0.0,0.0,1.70414197444916,-0.00050750479567796,0.0,0.0240562614053488,1.55802857875824,-0.000665234925691038,2.07593297958374,0.783638954162598,0.0721687823534012,0.341811537742615,,73.7156372070312,0.0275213308632374,0.0,,0.455341815948486,-32.1536521911621,3.23803377151489,0.0,0.0,-3.70177817344666,0.134284555912018,2.58771324157715,2.27899670600891,0.0833333358168602,3.0,1.66241073608398,7.52185487747192,0.0,7.47280597686768,0.766309440135956,0.891346037387848,43.8017997741699,0.666666686534882,0.0,0.0,3.47938084602356,0.142807096242905,0.562731385231018,67.0,0.248765200376511,90.9656066894531,4.96956729888916,0.0,4.44149208068848,0.186004236340523,39.6778297424316,0.216361030936241,0.0,0.0240562614053488,3.19470405578613,0.0680413842201233,0.0,-0.0943734273314476,1.35117089748383,0.20412415266037,369.0,1.0,-0.0108650019392371,0.0,0.0,0.0986799597740173,40.653,0.570426285266876,0.0,9.0,12.1500968933105,9.0,0.0,,10.0,0.0,-0.201537132263184,12.0,1.68922734260559,21.0,0.22424179315567,2.45000004768372,10.0,7.11111111111111,0.0,11.8500003814697,4.0,2.72222222222222,3.0,0.760079681873322,0.498227447271347,,1.70414201183432,2.18615651130676,0.0,3.87279200553894,0.0,1.65096366405487,0.0,2.86036610603333,5.85380077362061,0.16666667163372,0.304972022771835,3.0,1.81676292419434,6.0,0.0,22.9635448455811,,1.33160018920898,0.0,193.275360107422,0.0,0.504473328590393,148.611114501953,266.990997314453,0.0,
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.227670907974243,344.791625976562,49.0971870422363,0.410268217325211,8.1015739440918,15.1069355010986,0.5,13.0,19.3252124786377,0.0,16.4764842987061,0.297833114862442,1.0,63.1240577697754,318.578704833984,0.0,0.323069870471954,0.418500006198883,0.0,0.0,3.47288584709167,-88.5754165649414,85.49,0.0,0.30470472574234,-13.6822690963745,0.168999999761581,2.0,0.0,4.0,0.351063847541809,0.5034,13.0,0.110586561262608,-0.189451888203621,26.4475154876709,0.0,1.2831118106842,0.724390864372253,7.40816307067871,0.063002422451973,0.333333343267441,197.536995887756,0.646330416202545,0.0,1.0,6.12244892120361,-0.0110470522195101,0.0,0.0,1.73998725414276,-0.148000985383987,2.13864016532898,0.610428333282471,0.0,0.856550455093384,0.0,156.816284179688,0.0375294871628284,6.0,1.0,0.298006236553192,-220.0439453125,4.23143148422241,6.0,0.0,-33.9902496337891,0.278909027576447,2.76144790649414,2.09893584251404,0.0141421351581812,0.0,1.27335560321808,0.175142243504524,83.9563827514648,8.71249961853027,0.0,0.710170149803162,48.5611991882324,1.0,6.0,85.4899978637695,0.685006737709045,0.168458580970764,0.379287779331207,144.0,0.236376911401749,98.9104461669922,5.65007781982422,0.0,1.0,0.136762395501137,138.790725708008,0.389571696519852,0.0,0.0630376115441322,6.08107137680054,0.0,0.0,-0.546645402908325,1.49745488166809,0.0,420.070007324219,0.79143089056015,-0.0844404622912407,0.0,3.0,0.236433953046799,49.8326,0.537612915039062,3.0,24.1161251068115,34.9693794250488,16.1941165924072,0.5,1.0,14.0,0.333333343267441,-0.391412168741226,19.3010482788086,5.69513988494873,25.0,0.963485360145569,1.35000002384186,19.9023017883301,13.0,1.41421353816986,11.9985628128052,19.8262481689453,7.40816326530612,0.0,0.810617208480835,0.549573838710785,2.0,6.12244897959184,0.317867696285248,1.0,4.91738939285278,0.0,1.10520946979523,0.0,3.11628842353821,2.24957680702209,0.117851130664349,0.240910887718201,1.0,2.16864395141602,6.0,4.0,39.4638290405273,1.0,1.47248339653015,0.208569094538689,88.9025421142578,6.0,0.434195280075073,564.835571289062,245.718811035156,0.0,0.0
+InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,4.23166036605835,785.572143554688,99.5519409179688,0.383775413036346,11.6300706863403,39.4667091369629,0.5,0.0,41.4676895141602,0.0,17.2208976745605,2.13801145553589,1.0,114.427322387695,265.752471923828,0.0,3.3087306022644,-1.04719996452332,12.0,8.0,5.07128524780273,-270.1201171875,110.38,0.0,4.35941314697266,-32.6484909057617,0.753000020980835,5.0,0.0,1.0,0.488663256168365,1.3205,15.5232000350952,0.06460040807724,-0.118472687900066,42.3071022033691,0.0,5.791907787323,0.662061035633087,5.25,-0.262093782424927,12.7888317108154,288.169992446899,1.60495579242706,0.0510310381650925,0.0,2.25921511650085,0.176053449511528,1.12116694450378,0.20584724843502,9.40066242218018,0.121241338551044,14.7481441497803,0.61243999004364,0.373236387968063,1.44574165344238,0.0,210.588363647461,0.072633258998394,6.0,0.0,1.08019459247589,-497.120361328125,6.85290288925171,6.0,0.0645497217774391,-60.0852355957031,0.163337752223015,5.89342260360718,4.02130842208862,0.216936945915222,4.0,4.49941635131836,1.09662783145905,277.6171875,12.7228164672852,0.0,3.52325654029846,83.6788024902344,1.0,0.0,110.379997253418,0.0,0.0923461243510246,2.6401481628418,364.0,0.214496731758118,180.8232421875,7.87960863113403,0.0,0.0,1.69437479972839,426.856048583984,0.387560039758682,0.0680413842201233,1.11082172393799,21.445011138916,0.410886287689209,0.0,-0.914884269237518,1.42463779449463,1.04570031166077,1059.06005859375,0.489082276821136,-0.110578931868076,0.0,0.0,0.13341398537159,75.535,0.483411937952042,2.0,26.6468143463135,16.0007972717285,27.3246440887451,0.0,0.0,44.0,0.0,-0.385860592126846,44.6492881774902,4.36327028274536,36.0,0.821899116039276,2.55999994277954,52.0792541503906,15.5232,0.0,11.9961776733398,42.7558479309082,5.25,9.0,2.37328267097473,0.557450413703918,0.0,2.25921521997622,1.89375483989716,1.0,10.5139799118042,0.0,4.299147605896,0.144337564706802,9.47815322875977,18.8937854766846,0.767676472663879,0.31607061624527,0.0,7.93161392211914,9.0,1.0,80.2334747314453,0.0,6.97484397888184,0.510917723178864,122.192924499512,0.0,5.46465110778809,1282.69250488281,332.781280517578,1.0,1.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,34.8153419494629,20.0423049926758,0.499927848577499,6.99242544174194,5.58764791488647,0.5,3.0,1.5151549577713,0.0,6.75603485107422,0.0,0.0,40.5716857910156,310.705841064453,0.0,0.0,1.24150002002716,0.0,0.0,5.42599678039551,-7.84179496765137,0.0,0.0,0.0,-4.49114608764648,1.73599994182587,0.0,0.0,2.0,0.0293095912784338,1.4012,3.0,0.17565755546093,-0.0118375355377793,9.9039649963379,0.0,0.0,0.7523393034935,2.0,-0.00281726010143757,0.0,103.925998687744,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.579734027385712,0.0,0.112052418291569,0.0,130.579086303711,0.0179837234318256,0.0,0.0,0.0,-25.2386474609375,2.09583687782288,0.0,0.0,-14.4546566009521,0.74269026517868,1.38873016834259,0.639465928077698,0.0,0.0,0.0,1.54132223129272,0.0,2.25419640541077,0.0,0.0,18.589599609375,1.0,0.0,0.0,1.0,0.234540984034538,0.0,6.0,0.155498325824738,55.9664306640625,1.21876382827759,0.0,0.0,0.0,10.8173294067383,0.420265972614288,0.0,0.0,1.7361147403717,0.0,0.0,-0.0812300369143486,1.82302176952362,0.0,43.0099983215332,1.0,-0.0465219989418983,0.0,2.0,0.0830138474702835,19.468,0.738964915275574,1.0,46.2580909729004,78.9185180664062,7.65267562866211,0.0,0.0,0.0,0.0,-0.196960434317589,6.65267562866211,63.0193099975586,8.0,0.395966619253159,1.57000005245209,0.0,3.0,0.0,11.9989070892334,0.0,2.0,0.0,0.0,0.58412903547287,0.0,0.0,6.11727333068848,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.283678025007248,1.0,0.0,0.0,0.0,4.07795095443726,0.0,0.0,0.0,49.5476608276367,0.0,0.0,60.0539894104004,180.126754760742,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,1.0665534734726,443.629516601562,36.8207511901855,0.491337865591049,8.83086967468262,15.2447652816772,0.444444447755814,7.0,39.4554328918457,0.0,21.7128982543945,0.560572743415833,1.0,81.9779052734375,453.402862548828,0.0,0.598572313785553,0.82370001077652,6.0,2.0,3.15487551689148,-106.86255645752,68.2,0.0,0.641880691051483,-10.857629776001,1.69500005245209,0.0,0.0,2.0,0.459387540817261,2.5858,15.0588235855103,0.0511955060064793,-0.305740475654602,34.1031036376953,0.0,2.31178212165833,0.775420188903809,7.43801641464233,0.128591746091843,2.52506470680237,224.130994796753,0.25,0.0,1.0,5.01760005950928,-0.0389895476400852,0.977846026420593,0.0277777779847383,2.93033885955811,-0.0879008546471596,3.75760746002197,0.676281154155731,0.0226804614067078,0.881568431854248,0.0,162.904251098633,0.0302939806133509,6.0,2.0,0.490821182727814,-212.354354858398,5.08764410018921,6.0,0.0,-21.575984954834,0.26088547706604,3.58656692504883,4.51997327804565,0.0305555555969477,4.0,1.79579615592957,0.678481698036194,49.8246955871582,12.2612028121948,0.595275402069092,1.07923436164856,67.0721969604492,0.800000011920929,6.0,68.1999969482422,2.27924919128418,0.281941384077072,0.688663840293884,234.0,0.185123160481453,171.260055541992,7.11351108551025,0.0,3.67871379852295,0.304850846529007,223.246597290039,0.323718845844269,0.0,0.15500682592392,7.67158555984497,0.0833333358168602,0.0,-0.421984761953354,1.4470876455307,0.117851130664349,689.059997558594,0.900989711284637,-0.0428752042353153,0.333333343267441,3.0,0.367573499679565,61.788,0.482899814844131,0.0,20.8178520202637,16.0170001983643,19.9062843322754,0.352941176470588,1.0,22.0,0.0,-0.340137511491776,26.7597885131836,2.66727018356323,31.0,0.627718448638916,2.00999999046326,27.036413192749,15.0588235294118,1.0,11.9989995956421,24.0400447845459,7.43801652892562,6.0,1.21298611164093,0.472849994897842,1.0,5.0176,0.895534336566925,1.0,7.03268384933472,0.0,3.96540641784668,0.0,5.130539894104,5.91147565841675,0.25,0.368640273809433,3.0,3.62277698516846,13.0,2.0,71.8995895385742,0.0,2.73376631736755,0.0990102663636208,177.419052124023,6.0,1.61946988105774,655.98388671875,340.323303222656,0.0,2.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,87.1027069091797,23.2485275268555,0.363595217466354,5.96626329421997,11.107048034668,0.0,0.0,2.80822324752808,0.0,8.47524166107178,0.0,0.0,19.0161647796631,247.771881103516,0.0,0.0,-0.483700007200241,5.0,0.0,5.1578631401062,-8.00361061096191,13.14,1.0,0.0,-3.34959769248962,0.757000029087067,0.0,0.0,1.0,0.147537589073181,1.2796,3.20000004768372,0.091500535607338,-0.0772636160254478,11.8427581787109,0.0,0.0,0.343233495950699,1.44000005722046,0.0034948168322444,0.0,64.0429983139038,0.0,0.0680413842201233,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.750149130821228,0.0,0.315726190805435,0.0,68.9289855957031,0.0402603559195995,0.0,0.0,0.0,-29.0111484527588,1.76595902442932,1.0,0.0,-12.1414794921875,0.838823616504669,1.03125095367432,1.20856308937073,0.0,0.0,0.594819009304047,0.233965694904327,28.1086387634277,3.14097738265991,0.0,0.340206921100616,18.8031997680664,0.0,0.0,13.1400003433228,0.0,0.210752800107002,0.0,20.0,0.142794892191887,57.0938949584961,1.64501309394836,0.0,0.0,0.0,24.0299396514893,0.249850869178772,0.176776692271233,0.0,3.06421804428101,0.0,0.0,-0.105158373713493,1.68989098072052,0.0,101.01000213623,0.898113012313843,-0.0440099202096462,0.0,0.0,0.0796170309185982,18.708,0.58813202381134,2.0,5.77446889877319,15.9974174499512,5.66418409347534,0.0,0.0,0.0,0.0,-0.376168370246887,5.66418409347534,23.5781898498535,11.0,0.287401109933853,1.78999996185303,0.0,3.2,0.0,11.9969358444214,0.0,1.44,1.0,0.0,0.738163769245148,0.0,0.64,6.21948623657227,1.0,1.76776695251465,0.0,4.24264049530029,0.0,1.25,0.0,0.0,0.384772956371307,0.0,0.883883476257324,3.0,1.0,6.52058362960815,0.0,0.0,0.101887002587318,138.022537231445,0.0,0.0,116.11385345459,206.951538085938,1.0,1.0
+InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,2.76206827163696,602.7724609375,72.5414352416992,0.425399035215378,10.3457908630371,22.4512042999268,0.5,2.0,35.7298698425293,0.0,20.8464832305908,1.52322900295258,1.0,106.828216552734,331.424346923828,0.0,2.21436309814453,-2.56809997558594,11.0,4.0,4.42032718658447,-206.957824707031,80.59,2.0,2.82544016838074,-25.9242916107178,1.74300003051758,1.0,1.0,2.0,0.780692458152771,0.113599999999999,13.9591836929321,0.0654777064919472,-0.361610144376755,35.9915161132812,0.0,3.77826809883118,0.840733528137207,5.41311120986938,0.0200838837772608,8.85754203796387,250.144993782043,0.94494080543518,0.0294627826660872,2.0,2.38016533851624,-0.372177600860596,0.889682471752167,0.0843168050050735,6.12174844741821,0.454792648553848,8.81991004943848,0.601178824901581,0.150603219866753,1.16466093063354,0.0,206.410659790039,0.0433796234428883,4.0,2.0,0.631383061408997,-399.87841796875,6.40174627304077,6.0,0.0,-50.0902290344238,0.180604815483093,5.02127742767334,3.67109107971191,0.134253546595573,2.0,3.96054220199585,6.59513759613037,186.127517700195,11.8418626785278,0.0,2.92418360710144,66.0325012207031,1.0,2.0,76.0699996948242,1.4938952922821,0.141862466931343,2.10946846008301,256.0,0.218384519219398,161.031707763672,7.39539337158203,0.0,1.56385934352875,1.3489054441452,311.966003417969,0.398821204900742,0.117851130664349,0.784079134464264,11.6196622848511,0.267583131790161,0.0,-0.772634506225586,1.39223337173462,0.465643167495728,747.059997558594,0.640369355678558,-0.0967830196022987,0.5,2.0,0.274925321340561,65.022,0.448258966207504,2.0,23.2323341369629,15.9989337921143,23.8232002258301,0.0952380952380952,0.0,33.0,0.0,-0.350033432245255,35.8704147338867,0.88831490278244,31.0,0.775377988815308,2.23000001907349,37.649845123291,13.9591836734694,0.0,11.8500003814697,36.2536315917969,5.41311134235172,6.0,1.43403172492981,0.518575429916382,0.0,2.3801652892562,0.21414640545845,0.0,8.4211950302124,0.0,2.85294985771179,0.0,7.42805814743042,13.104603767395,0.500147879123688,0.310009598731995,1.0,6.33482837677002,12.0,3.0,68.6225967407227,0.0,5.03627824783325,0.359630674123764,104.73055267334,2.0,3.9440438747406,1002.65087890625,311.141204833984,2.0,2.0
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.973315417766571,509.723358154297,51.6293411254883,0.345432817935944,9.29199504852295,27.9889888763428,0.5,2.0,34.2073287963867,0.0,17.7181053161621,0.627356469631195,2.0,73.0170745849609,432.953094482422,0.0,0.695948123931885,-0.553399980068207,12.0,1.0,5.40272903442383,-107.540672302246,90.38,1.0,0.71141517162323,-11.6764345169067,1.38499999046326,0.0,0.0,1.0,0.208152368664742,2.4918,12.4567470550537,0.0660733282566071,-0.0563267841935158,34.8618965148926,0.0,1.79343962669373,0.83523541688919,6.07438039779663,-0.0625165328383446,2.18224716186523,202.155996322632,0.0,0.0,1.0,3.76923084259033,-0.0144907310605049,0.0,0.0737416818737984,2.44252419471741,0.0242915917187929,2.95225691795349,0.700696468353271,0.0778678804636002,1.03199648857117,0.0,147.831893920898,0.0566670894622803,4.0,0.0,0.36455824971199,-217.729095458984,5.30963277816772,4.0,0.0,-23.6403541564941,0.212946712970734,3.80571627616882,2.18709993362427,0.0304290316998959,5.0,2.52325201034546,0.306251555681229,60.9665336608887,13.5456790924072,0.0,1.60636961460114,57.1469993591309,1.0,2.0,,0.0,0.127654105424881,1.03550899028778,261.0,0.329349189996719,170.939529418945,10.4635715484619,0.0,0.0,0.420228838920593,251.762359619141,0.299303561449051,0.0,0.175596728920937,13.8243103027344,0.170103460550308,1.0,-0.440818876028061,1.41004157066345,0.256364077329636,784.049987792969,0.876565873622894,-0.0478627569973469,0.0,0.0,0.112328507006168,61.6778,0.552019000053406,2.0,17.7999401092529,14.0094022750854,18.3570995330811,0.117647058823529,0.0,20.0,1.31037068367004,-0.313738375902176,24.3818283081055,3.86342787742615,31.0,0.895008087158203,2.11999988555908,22.7141990661621,12.4567474048443,0.0,11.994402885437,16.2432613372803,6.07438016528926,6.0,0.89516818523407,0.512589752674103,2.0,3.76923076923077,5.15374565124512,3.0,6.73697376251221,1.0,6.93297576904297,0.0,5.2795991897583,7.89757919311523,0.117851130664349,0.161461070179939,0.0,4.08253812789917,8.0,5.0,68.2351608276367,0.0,3.06923675537109,0.123434118926525,198.255828857422,2.0,1.78118598461151,727.452453613281,346.087738037109,1.0,0.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,121.757049560547,28.6934070587158,0.358141154050827,8.60701370239258,12.7240257263184,0.333333343267441,0.0,4.36400699615479,0.0,10.8192415237427,0.212132036685944,0.0,26.7179546356201,248.227996826172,0.0,0.224999994039536,0.351799994707108,0.0,0.0,6.56010770797729,-17.2016277313232,63.19,0.0,0.0,-4.52562999725342,0.122000001370907,0.0,0.0,2.0,0.155081227421761,-0.3602,4.16666650772095,0.0656647533178329,-0.111370421946049,14.3807582855225,0.0,0.40824830532074,0.734724938869476,1.63265311717987,0.0383092723786831,0.0,96.1140003204346,0.0,0.0559016987681389,1.0,0.979591846466064,-0.00447946460917592,0.0,0.0750000029802322,0.433012694120407,0.0,0.0,0.667324125766754,0.0,0.429638475179672,0.0,94.2784118652344,0.0448986813426018,3.0,0.0,0.150000005960464,-60.6985855102539,2.31420826911926,3.0,0.0,-15.9693803787231,0.413182497024536,1.55571103096008,1.19793713092804,0.0,0.0,0.956023514270782,0.123763240873814,35.166202545166,4.20968723297119,0.0,0.597213566303253,26.6289005279541,0.5,0.0,63.189998626709,0.0,0.206047922372818,0.150000005960464,29.0,0.237326338887215,53.5943183898926,2.73532176017761,0.0,0.0,0.0,34.505241394043,0.332675844430923,0.144337564706802,0.0,3.60591506958008,0.144337564706802,1.0,-0.214184284210205,1.33783268928528,0.0,114.029998779297,0.875910639762878,-0.0563504137098789,0.0,0.0,0.174878552556038,23.9281,0.415079712867737,2.0,12.847728729248,31.972677230835,8.33452606201172,0.0,0.0,2.0,0.5,-0.266930758953094,11.9192867279053,4.94070672988892,12.0,0.276428073644638,1.46000003814697,5.33957052230835,4.16666666666667,0.0,11.9985771179199,0.0,1.63265306122449,0.0,0.288675129413605,0.564611792564392,1.0,0.979591836734694,1.42558443546295,0.0,2.38962864875793,0.0,1.0,0.0,1.64384686946869,1.0,0.0,0.284566789865494,0.0,1.12993609905243,3.0,2.0,9.47947788238525,0.0,0.288675129413605,0.124089352786541,94.837387084961,0.0,0.0,182.455642700195,189.115798950195,1.0,0.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,272.255004882812,61.320068359375,0.34385734796524,7.44894599914551,21.7478008270264,0.5,10.0,9.06119346618652,0.0,11.4568634033203,0.203561648726463,0.0,55.5254592895508,232.881271362305,0.0,0.164600849151611,-0.402099996805191,0.0,0.0,3.28581094741821,-68.4967041015625,96.98,0.0,0.0990471839904785,-14.6633358001709,-0.5,2.0,0.0,2.0,0.243824675679207,-0.155,10.0,0.143420860171318,-0.13923205435276,18.7471370697021,0.0,1.08925569057465,0.659550905227661,5.76000022888184,0.0976844355463982,0.0,138.061997413635,0.57235711812973,0.0,1.0,4.48000001907349,-0.111065544188023,0.0,0.0,1.17258894443512,0.0899481326341629,0.735702276229858,0.595602512359619,0.0,0.734740614891052,0.0,149.847778320312,0.0586912669241428,6.0,1.0,0.120710678398609,-184.853561401367,2.71224331855774,6.0,0.0,-39.572265625,0.320731967687607,1.60555863380432,1.48297929763794,0.0158113874495029,0.0,0.871079981327057,0.161684408783913,137.664505004883,5.71060371398926,0.0,0.405874669551849,32.0351982116699,1.0,5.0,96.9800033569336,0.0,0.189187541604042,0.170729443430901,85.0,0.197667822241783,81.7787094116211,3.40860462188721,0.0,0.0,0.046399001032114,100.882949829102,0.404397487640381,0.0,0.0,8.05855560302734,0.0,0.0,-0.498868346214294,1.35690820217133,0.0,234.059997558594,0.62848174571991,-0.10679454356432,0.0,3.0,0.233444109559059,34.5593,0.50542676448822,3.0,13.4033708572388,16.0169315338135,11.0761938095093,0.555555555555556,1.0,10.0,0.0,-0.395696699619293,12.8510341644287,10.2119035720825,19.0,0.819019734859467,1.24000000953674,12.7403774261475,10.0,1.0,11.9989995956421,10.8779554367065,5.76,0.0,0.5,0.50762403011322,1.0,4.48,1.7730085849762,1.0,3.55457329750061,0.0,2.38110160827637,0.0,2.39565467834473,1.04004192352295,0.16666667163372,0.259688705205917,0.0,1.47517478466034,6.0,4.0,18.9118518829346,0.0,0.642228543758392,0.371518224477768,70.8502197265625,5.0,0.380039840936661,457.108581542969,220.697998046875,0.0,0.0
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,38.7393226623535,35.0473480224609,0.299443662166595,11.5167560577393,2.68103623390198,0.400000005960464,10.0,8.29757022857666,0.0,5.37962102890015,2.02906656265259,0.0,106.576141357422,360.723785400391,0.0,1.75142049789429,3.71169996261597,0.0,0.0,7.09878921508789,-63.2526397705078,0.0,2.0,2.07920145988464,-11.6752977371216,4.05600023269653,0.0,0.0,1.0,0.148995578289032,4.581,10.0,0.125418603420258,-0.0612578578293324,21.7003784179688,0.0,2.42848968505859,0.628272354602814,4.0,-6.364424189087e-05,3.96540641784668,237.319993972778,0.0,0.0,4.0,3.11111116409302,0.000172497937455773,0.0,0.0,2.26581168174744,-0.0604181848466396,2.60712242126465,0.180950000882149,0.0,0.107393316924572,0.0,295.450805664062,0.00743237975984812,0.0,0.0,0.9095938205719,-175.349227905273,4.08473348617554,0.0,0.0,-32.3663101196289,0.212180733680725,3.73655438423157,1.73104918003082,0.413815498352051,0.0,2.38946056365967,13.7767171859741,0.0,5.37042379379272,0.0,0.888375282287598,50.2621994018555,0.666666686534882,1.0,0.0,0.0,0.327744632959366,0.321428567171097,70.0,0.164188489317894,23.5455131530762,2.96582365036011,0.0,2.14913988113403,0.0,13.9741954803467,0.819050014019012,0.0,0.0,0.967113494873047,0.0,0.0,-0.486103862524033,1.1461991071701,0.0,54.0499992370605,1.0,-0.089726023375988,0.0,4.0,0.212491437792778,48.991,0.410509198904037,0.0,48.5637664794922,34.9729766845703,18.7586860656738,0.111111111111111,0.0,12.0,0.0,-0.146832764148712,39.1359329223633,10.5871543884277,13.0,0.673551082611084,1.46000003814697,43.0394058227539,10.0,0.0,11.9985771179199,35.1359329223633,4.0,1.0,1.05156683921814,0.436246246099472,0.0,3.11111111111111,0.979177057743073,0.0,4.20626735687256,0.0,0.0,0.0,2.93247842788696,0.0,0.496011286973953,0.322330087423325,1.0,1.2142448425293,4.0,0.0,17.125997543335,5.0,0.444444447755814,0.0,-230.177856445312,1.0,0.0,214.08854675293,65.2729721069336,0.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.307529658079147,156.21760559082,45.2478675842285,0.205705896019936,7.85413932800293,15.2820692062378,0.400000005960464,2.0,9.72130107879639,,7.15524196624756,0.398336470127106,0.0,58.3013229370117,269.527648925781,0.0,0.402203172445297,-1.25680005550385,6.0,3.0,3.59796929359436,-57.9773292541504,92.07,0.0,0.395843178033829,-9.96231174468994,1.54799997806549,,0.0,0.0,0.141830280423164,1.4058,9.09090900421143,0.00113750307355076,0.00111918337643147,19.1667575836182,0.0,1.85140001773834,0.727836012840271,3.59999990463257,-0.0298900306224823,1.65096366405487,148.076996803284,0.94494080543518,0.0,0.0,2.21453285217285,-0.0702929496765137,0.0,0.0240562614053488,2.5294976234436,-0.0121892811730504,3.35758996009827,0.472515344619751,0.0354054644703865,0.469889461994171,,175.365478515625,0.0459671840071678,4.0,,0.262592285871506,-174.39094543457,2.83907103538513,2.0,0.0,-29.9657974243164,0.360040187835693,2.00526142120361,2.28523468971252,0.0274249538779259,3.0,1.19616663455963,1.57954621315002,62.9284400939941,6.52544784545898,0.0,0.686696887016296,9.67249965667725,0.666666686534882,1.0,80.3899993896484,0.0,0.219104617834091,0.404188603162766,89.0,0.236494228243828,52.2257232666016,4.23278999328613,0.0,0.0,0.114351935684681,51.9354934692383,0.527484655380249,0.0,0.0311635658144951,5.08061695098877,0.0680413842201233,,-0.524553298950195,1.26408553123474,0.175366476178169,179.050003051758,0.810716509819031,-0.0901346057653427,0.0,0.0,0.190449684858322,41.3412,0.550370633602142,0.0,14.0433835983276,16.0169315338135,12.7713947296143,0.0909090909090909,,14.0,0.0,-0.383152961730957,17.767578125,11.9556226730347,17.0,0.00742271682247519,1.57000005245209,17.2107582092285,9.09090909090909,0.0,11.9989995956421,13.9017562866211,3.6,6.0,0.993793487548828,0.508009076118469,,2.21453287197232,1.7691707611084,0.0,4.80337953567505,1.0,1.65096366405487,0.0,3.37654876708984,5.85380077362061,0.232307806611061,0.350203514099121,0.0,2.50549149513245,11.0,1.0,16.3185482025146,,1.89818668365479,0.189283475279808,-18.2748889923096,1.0,0.653482377529144,330.608551025391,157.090591430664,0.0,
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,56.8131637573242,30.1728382110596,0.214600697159767,5.81850385665894,8.76534652709961,0.5,6.0,2.77973675727844,0.0,5.55762100219727,0.085546188056469,0.0,28.3256282806396,167.367141723633,0.0,0.0182574186474085,0.123400002717972,0.0,0.0,2.87155532836914,-12.2092256546021,56.46,0.0,0.0,-5.28014278411865,-0.479000002145767,0.0,0.0,0.0,0.152077585458755,0.0806800000000001,6.0,0.0570849552750587,-0.0806895345449448,9.62237930297852,0.0,0.577350258827209,0.754055917263031,3.20000004768372,0.0653918832540512,0.0,82.0419988632202,0.0,0.0,0.0,3.0,-0.091814711689949,0.0,0.0,0.288675129413605,0.0310735702514648,0.0,0.534392714500427,0.0,0.230339854955673,0.0,114.84171295166,0.0355376936495304,4.0,1.0,0.100000001490116,-49.5003471374512,1.27700138092041,4.0,0.0,-21.40749168396,0.55928498506546,0.705256462097168,1.28476166725159,0.0,0.0,0.267195850610733,0.015227559953928,79.2821502685547,3.20168423652649,0.0,0.0182574186474085,21.0093994140625,1.0,1.0,56.4599990844727,0.5,0.537925243377686,0.0,29.0,0.156228676438332,32.5102462768555,1.73415458202362,0.0,0.0,0.0,14.0129261016846,0.465607315301895,0.0,0.0,2.16196656227112,0.0,0.0,-0.20069120824337,1.03731608390808,0.0,34.0400009155273,0.678563237190247,-0.0867932438850403,0.0,0.0,0.231914266943932,19.171,0.365884959697723,0.0,7.85443305969238,16.0168151855469,6.41200971603394,0.2,1.0,4.0,0.0,-0.269834727048874,6.24582433700562,34.7730331420898,9.0,0.182768002152443,1.24000000953674,5.19035720825195,6.0,1.0,11.9989995956421,1.55346596240997,3.2,0.0,0.288675129413605,0.456830382347107,1.0,3.0,9.20286083221436,0.0,1.92166829109192,0.0,0.0,0.0,1.39384686946869,0.0,0.0,0.401276826858521,1.0,0.288675129413605,5.0,2.0,6.38862371444702,0.0,0.0,0.321436762809753,16.9658679962158,1.0,0.0,106.313507080078,131.807586669922,0.0,0.0
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,158.948959350586,22.1059303283691,0.491940587759018,9.4222526550293,12.0136737823486,0.5,7.0,9.60342693328857,0.0,16.5120697021484,0.802492260932922,0.0,25.2988605499268,303.556427001953,0.0,0.368328154087067,0.523400008678436,0.0,0.0,5.53799533843994,-16.5893726348877,54.4,0.0,0.134164080023766,-3.24131941795349,1.06099998950958,0.0,0.0,0.0,0.18100044131279,0.4636,7.0,0.171140030026436,-0.158222705125809,18.8079299926758,0.0,1.27614235877991,0.730008721351624,3.06122446060181,0.127835690975189,0.0,108.125,0.0,0.0,1.0,2.66666674613953,-0.0897039845585823,0.0,0.0,0.70710676908493,0.0295907892286777,0.235702261328697,0.754736006259918,0.0,0.494907587766647,0.0,78.7711791992188,0.0374060869216919,3.0,0.0,0.357770889997482,-51.6530990600586,2.45967483520508,3.0,0.0,-10.0922555923462,0.412310391664505,1.81803393363953,1.68731844425201,0.134164080023766,0.0,1.20000004768372,0.273947566747665,17.6125545501709,5.65679979324341,0.94494080543518,0.200000002980232,34.2011985778809,1.0,1.0,54.4000015258789,0.0,0.20513291656971,0.0,36.0,0.147933885455132,77.8506546020508,3.00137639045715,0.0,1.5,0.0,51.0494766235352,0.245263978838921,0.0,0.0,3.85841941833496,0.0,0.0,-0.160828426480293,1.34030592441559,0.0,214.029998779297,0.94516110420227,-0.0314235053956509,0.0,0.0,0.134554773569107,36.032,0.524460732936859,0.0,13.847728729248,31.9720706939697,8.50071144104004,0.166666666666667,1.0,6.0,0.0,-0.301294386386871,11.5869159698486,7.04325532913208,17.0,0.96810495853424,1.57000005245209,11.5079116821289,7.0,0.5,11.9936571121216,2.0,3.06122448979592,0.0,0.569035589694977,0.323904633522034,1.0,2.66666666666667,0.270948469638824,0.0,2.62954902648926,0.0,0.0,0.0,1.78202176094055,0.0,0.235702261328697,0.298281461000443,3.0,0.471404522657394,3.0,2.0,20.1629791259766,0.0,0.0,0.0548388995230198,163.626617431641,1.0,0.0,210.602066040039,242.397796630859,0.0,0.0
+InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,2.80592155456543,696.829650878906,69.7798767089844,0.329165697097778,11.7665500640869,31.1982002258301,0.454545468091965,4.0,68.2810592651367,0.0,22.574104309082,1.47375512123108,1.0,195.97119140625,595.586303710938,0.0,1.90825271606445,-0.882099986076355,16.0,2.0,4.09755420684814,-345.966888427734,135.33,2.0,2.14883351325989,-26.3144245147705,2.60400009155273,1.0,0.0,3.0,0.36421200633049,2.6158,16.84375,0.041118398308754,-0.177051872014999,44.3478965759277,0.0,3.23417472839355,0.772310554981232,7.71349859237671,-0.0160994585603476,6.07259321212769,304.245995521545,0.481411129236221,0.102062076330185,3.0,3.92561984062195,0.042565830051899,0.0,0.150389090180397,4.8136682510376,-0.0482301823794842,6.75077867507935,0.578724026679993,0.188246607780457,1.02167749404907,0.0,287.328979492188,0.0457421690225601,5.0,2.0,0.671913862228394,-507.249633789062,7.52362155914307,4.0,0.0,-38.5816764831543,0.223086312413216,5.74812269210815,4.81425666809082,0.114354111254215,4.0,4.31183767318726,0.778100430965424,86.4583282470703,17.2658462524414,0.0,3.07579255104065,37.657600402832,0.833333313465118,4.0,130.710006713867,0.0,0.118845582008362,2.05729293823242,397.0,0.260037809610367,269.213653564453,11.7416458129883,0.0,0.0,1.29907333850861,475.268920898438,0.421275943517685,0.117851130664349,0.790381729602814,21.278564453125,0.274971663951874,2.0,-0.743719160556793,1.1896915435791,0.528555750846863,1059.07995605469,0.873236536979675,-0.0565676726400852,0.0,2.0,0.209645688533783,85.7445,0.472009807825089,3.0,31.89111328125,31.9720726013184,29.9418907165527,0.166666666666667,0.0,33.0,1.19055080413818,-0.393901258707047,43.9430236816406,7.82719802856445,37.0,0.709943950176239,2.11999988555908,45.7177848815918,16.84375,0.536342144012451,11.9989995956421,38.3542404174805,7.71349862258953,7.0,1.30274939537048,0.388516068458557,1.0,3.92561983471074,4.1382155418396,1.0,9.41941261291504,0.0,7.03273344039917,0.0,7.83605909347534,13.9972095489502,0.386082768440247,0.27883118391037,0.0,6.46786022186279,10.0,4.0,125.678115844727,0.0,5.29105520248413,0.126763448119164,107.38663482666,4.0,3.94917178153992,1204.07934570312,394.715637207031,2.0,0.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.640165030956268,749.756530761719,33.2002029418945,0.396139442920685,6.56926965713501,16.3283958435059,0.5,17.0,74.6004867553711,0.0,43.7025871276855,0.290619105100632,0.0,61.2764015197754,536.801330566406,0.0,0.3820461332798,-1.63800001144409,0.0,0.0,3.51460242271423,-92.8998413085938,54.57,0.0,0.367020457983017,-10.0750217437744,3.35999989509583,0.0,0.0,6.0,0.550389409065247,4.5446,17.0,0.0694835484027863,-0.579319775104523,45.9614105224609,0.0,1.43566012382507,0.819379687309265,11.1111106872559,0.583196222782135,0.0,239.10199546814,0.0,0.0,0.0,9.67901229858398,-0.310027956962585,1.5,0.0,2.03033018112183,-0.000262431451119483,1.88832521438599,0.828159868717194,0.0,1.25555551052094,0.0,102.614547729492,0.0273438170552254,4.0,1.0,0.182665541768074,-155.571716308594,7.08333921432495,4.0,0.0186432246118784,-16.8718090057373,0.186916083097458,4.42542695999146,4.29457139968872,0.0,0.0,2.61653876304626,2.68304395675659,60.3498954772949,18.0259857177734,0.300000011920929,1.3947879076004,60.3110008239746,1.0,12.0,54.5699996948242,5.55088710784912,0.299379050731659,0.883842825889587,236.0,0.269204825162888,295.313201904297,12.4789047241211,0.0,0.0,0.607617795467377,447.718048095703,0.171840131282806,0.0,0.286433756351471,9.75052165985107,0.0,0.0,-0.26052314043045,1.39550340175629,0.0,1577.05004882812,0.898936986923218,-0.0282538272440434,1.5,4.0,0.453915268182755,70.1865,0.519364058971405,9.0,25.7482891082764,30.973762512207,26.7372817993164,0.75,0.0,18.0,0.0,-0.284379482269287,28.3796081542969,0.888967394828796,44.0,1.25250947475433,2.23000001907349,26.721622467041,17.0,0.0,11.8900003433228,26.721622467041,11.1111111111111,0.0,0.926776707172394,0.479999959468842,0.0,9.679012345679,0.725660681724548,6.0,6.1819806098938,0.0,8.99300861358643,0.176776692271233,4.15165042877197,0.0,0.0,0.238243371248245,3.0,2.78033018112183,5.0,4.0,159.750396728516,0.0,1.81066012382507,0.101062998175621,391.922149658203,12.0,1.46783006191254,905.328247070312,494.536712646484,0.0,3.0
+InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,2.38086462020874,427.567932128906,41.5181503295898,0.293255865573883,10.3489246368408,22.0156555175781,0.461538463830948,4.0,60.057731628418,0.0,19.3361053466797,1.04592084884644,0.0,122.16153717041,567.186096191406,0.0,1.24157202243805,1.40890002250671,17.0,3.0,3.3787534236908,-134.603210449219,45.56,1.0,1.27607667446136,-11.5802230834961,1.53699994087219,0.0,0.0,0.0,0.128704473376274,4.5228,16.84375,0.11821698397398,-0.0674428567290306,45.7838935852051,0.0,2.90295052528381,0.784782648086548,8.203125,0.0217650923877954,3.10267162322998,274.217993736267,0.0,0.0,0.0,4.30839014053345,-0.0160179641097784,0.0,0.0741894543170929,4.27843523025513,-0.00240870774723589,5.36507081985474,0.653517782688141,0.0870464593172073,0.720076024532318,0.0,205.734771728516,0.0370770245790482,4.0,1.0,0.490812480449677,-226.688064575195,6.96660995483398,4.0,0.0,-19.5024929046631,0.231967225670815,4.94745016098022,3.33117151260376,0.0760234966874123,10.0,3.52734279632568,1.98499917984009,26.5955448150635,15.5940523147583,0.0,2.29762434959412,98.3712005615234,0.857142865657806,4.0,45.560001373291,1.79623365402222,0.0757920667529106,1.53420889377594,483.0,0.251123696565628,230.415115356445,10.4193992614746,0.0,0.846259415149689,0.822062134742737,253.881988525391,0.346482217311859,0.0,0.47557857632637,13.0724925994873,0.234708055853844,0.0,-0.381770074367523,1.39150428771973,0.358413755893707,1059.0400390625,0.955209910869598,-0.0328445546329021,0.0,2.0,0.103269316256046,91.311,0.57480651140213,0.0,23.8544330596924,15.9949207305908,25.5781955718994,0.166666666666667,1.0,33.0,0.090909093618393,-0.255679309368134,33.7167625427246,6.16929483413696,37.0,1.84348177909851,3.0,34.8274803161621,16.84375,0.63245552778244,11.8500003814697,27.4951095581055,8.203125,13.0,1.07590913772583,0.523441851139069,1.0,4.30839002267574,2.57705068588257,0.0,9.14306259155273,0.0,17.3592090606689,0.0,8.00900554656982,19.2660350799561,0.253933906555176,0.213618069887161,1.0,6.25913381576538,21.0,2.0,139.636840820312,0.0,5.05553340911865,0.0447901077568531,182.312088012695,4.0,3.29430818557739,654.255981445312,388.046875,1.0,0.0
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,42.774772644043,41.7358741760254,0.484046071767807,5.69951009750366,8.87830543518066,0.333333343267441,6.0,1.92307209968567,0.0,6.21541404724121,0.171810805797577,0.0,51.1979713439941,246.270462036133,0.0,0.0216461252421141,1.85399997234344,0.0,0.0,2.96624994277954,-34.3412017822266,0.0,0.0,0.0,-8.55581188201904,2.40000009536743,0.0,0.0,2.0,0.338495314121246,1.7875,6.0,0.191679120063782,-0.147717878222466,8.70458602905273,0.0,1.06066012382507,0.611274480819702,1.63265311717987,-0.0974597111344337,0.0,116.468996047974,0.0,0.0,0.0,5.33333349227905,0.0759299248456955,0.0,0.0,0.353553384542465,0.0,0.0,0.244905844330788,0.0,0.164271369576454,3.0,196.619659423828,0.0340960621833801,0.0,0.0,0.178520336747169,-131.883255004883,1.72228384017944,0.0,0.0190900880843401,-32.8575706481934,0.251916706562042,1.01606941223145,0.677568972110748,0.0,0.0,0.454568654298782,3.43731594085693,14.1204442977905,2.53357601165771,0.0,0.0,16.7623996734619,0.5,1.0,0.0,0.0,0.607757329940796,0.0,24.0,0.155663788318634,16.6054553985596,1.37037336826324,0.0,0.0,0.0,11.1381616592407,0.755094170570374,0.0,0.0,2.31182980537415,0.0,0.0,-0.506481826305389,1.91243851184845,0.0,19.0400009155273,0.945772111415863,-0.126185551285744,0.0,2.0,0.407668083906174,16.775,0.803186535835266,1.0,18.2188854217529,34.9693794250488,8.69709300994873,0.2,0.0,3.0,0.0,-0.199106886982918,15.2032251358032,9.45683860778809,8.0,0.485633611679077,1.24000000953674,14.0070428848267,6.0,0.0,11.998706817627,0.0,1.63265306122449,0.0,1.56066012382507,0.625205934047699,0.0,5.33333333333333,8.5818042755127,0.0,2.91421365737915,0.0,0.0,0.353553384542465,1.06066012382507,0.0,0.0,0.267435818910599,0.0,0.0,0.0,0.0,4.90756988525391,1.0,0.0,0.0542278699576855,-132.848403930664,1.0,0.0,174.658020019531,63.7712554931641,0.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.235702261328697,81.0533142089844,26.1125793457031,0.170015797019005,7.38454151153564,10.4788808822632,0.400000005960464,3.0,6.41966390609741,,6.72203493118286,0.189957499504089,0.0,55.4785003662109,330.674713134766,0.0,0.16965363919735,-0.0465999990701675,6.0,1.0,3.49059367179871,-27.6039714813232,45.82,0.0,0.12663833796978,-5.16966867446899,2.89400005340576,,0.0,0.0,0.0571355521678925,2.118,7.11111116409302,4.43695398644195e-07,0.000768145197071135,16.5979652404785,0.0,1.04044008255005,0.563629269599915,3.23966932296753,-0.0163359250873327,0.0,118.070997238159,0.5,0.0,0.0,2.0,-0.0120759401470423,0.0,0.0320750139653683,1.05473780632019,-0.000895114382728934,1.04044008255005,0.492632389068604,0.0143443830311298,0.245114952325821,,167.773635864258,0.0316893942654133,2.0,,0.111803397536278,-83.4777221679688,2.49943876266479,0.0,0.0,-15.6336994171143,0.254671931266785,1.59265899658203,1.91288709640503,0.0124225998297334,5.0,0.967012107372284,0.00217155995778739,0.0,5.26889085769653,0.0,0.549710214138031,2.88579988479614,0.666666686534882,1.0,34.1399993896484,0.0,0.254047274589539,0.312413334846497,69.0,0.227709844708443,53.8672637939453,3.35600113868713,0.0,0.0,0.0692608058452606,26.802282333374,0.507367610931396,0.0,0.0234242789447308,3.46510076522827,0.102062076330185,,-0.25244665145874,1.20382821559906,0.0589255653321743,124.029998779297,1.0,-0.0472781807184219,0.0,0.0,0.248806267976761,35.264,0.513671875,0.0,10.9089260101318,15.9959182739258,10.2731170654297,0.111111111111111,,9.0,0.0,-0.132697328925133,12.7710237503052,11.4956359863281,14.0,2.33778246183647e-06,1.78999996185303,10.660737991333,7.11111111111111,0.0,11.8500003814697,6.49455308914185,3.2396694214876,6.0,0.5,0.520140469074249,,2.0,1.67778337001801,0.0,3.6421070098877,,6.08364343643188,0.0,2.59263896942139,3.04182171821594,0.16666667163372,0.3630530834198,0.0,1.80083346366882,9.0,0.0,11.6885690689087,,1.25044357776642,0.0,-4.87256908416748,1.0,0.451184451580048,164.531036376953,162.901062011719,0.0,
+InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.699635088443756,573.922302246094,67.3501510620117,0.376110851764679,9.26560688018799,25.0979461669922,0.5,8.0,34.7949104309082,0.0,21.4309329986572,1.03775370121002,1.0,88.1952514648438,349.167205810547,0.0,1.07863473892212,0.195700004696846,6.0,3.0,5.00037097930908,-143.339553833008,77.3,0.0,1.0631959438324,-22.0583457946777,0.814999997615814,3.0,0.0,4.0,0.264421671628952,0.4931,14.0625,0.0933107510209084,-0.0804924666881561,37.2950668334961,0.0,2.393634557724,0.804325938224792,5.55765581130981,-0.0697846859693527,2.94168281555176,206.135994911194,0.646330416202545,0.0,0.0,5.26446294784546,0.0604919455945492,0.0,0.0240562614053488,3.18009090423584,-0.0736322179436684,4.27657032012939,0.676407814025879,0.0354054644703865,1.09933364391327,0.0,168.935760498047,0.0480744801461697,3.0,0.0,1.58658337593079,-274.563293457031,5.23794031143188,3.0,0.25,-42.2522048950195,0.237814456224442,4.92944240570068,1.96628379821777,0.0304290316998959,3.0,2.13538026809692,0.0382984913885593,172.896591186523,13.2960958480835,1.5,1.3311356306076,66.4218978881836,1.0,4.0,72.7200012207031,2.21336388587952,0.134002491831779,0.871973037719727,204.0,0.319103717803955,184.355361938477,10.0891437530518,0.0,2.14474034309387,0.422810584306717,299.624053955078,0.323592185974121,0.0,0.192486673593521,13.102728843689,0.0680413842201233,1.0,-0.525919020175934,1.41374778747559,0.175366476178169,985.039978027344,0.668820977210999,-0.0809330269694328,0.0,3.0,0.182741731405258,63.4108,0.586197972297668,1.0,18.6833953857422,15.9969253540039,17.3286457061768,0.25,0.0,19.0,0.0,-0.38661715388298,25.6572933197021,5.70937395095825,35.0,1.24066865444183,2.33999991416931,21.7122039794922,14.0625,0.0,11.8500003814697,20.4314842224121,5.55765595463138,5.0,2.54037928581238,0.451438993215561,0.0,5.26446280991736,2.90215682983398,1.0,7.75414896011353,0.0,2.24957680702209,0.353553384542465,4.36939191818237,8.81719398498535,0.117851130664349,0.147884294390678,3.0,3.37021446228027,8.0,2.0,72.7035369873047,0.0,2.63435459136963,0.331179052591324,184.192276000977,4.0,1.40165019035339,848.485595703125,353.128051757812,0.0,0.0
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,125.031028747559,43.9155387878418,0.382735520601273,9.24563121795654,16.2075634002686,0.400000005960464,2.0,6.2822380065918,1.0,9.66203498840332,0.685956180095673,1.0,59.7379379272461,279.293151855469,0.0,0.674776256084442,0.174500003457069,5.0,0.0,3.90688014030457,-52.050220489502,113.7,0.0,0.380187124013901,-9.04598712921143,0.790000021457672,0.0,0.0,2.0,0.191486939787865,0.9871,7.11111116409302,0.147736847400665,-0.0655553415417671,16.4179649353027,0.0,1.38960480690002,0.784060537815094,2.72222232818604,0.017064917832613,0.5,142.118999481201,0.5,0.125,1.0,1.70414197444916,-0.0702171847224236,0.0,0.118401698768139,1.48102939128876,-0.0103435898199677,1.5398815870285,0.439535826444626,0.0735943987965584,0.38297164440155,0.0,182.978073120117,0.0496439747512341,3.0,2.0,0.419733047485352,-159.43049621582,3.20462822914124,2.0,0.0,-27.7079753875732,0.324997246265411,2.7559826374054,0.988610029220581,0.0372678004205227,0.0,1.91718125343323,0.0304502490907907,47.1827964782715,4.95182323455811,0.0,1.20842349529266,27.300199508667,0.666666686534882,1.0,,0.0,0.216791942715645,0.425992429256439,68.0,0.239463120698929,46.8486022949219,3.23164653778076,0.0,0.0,0.109920993447304,40.8196258544922,0.560464203357697,0.117851130664349,0.0,5.29137945175171,0.185892507433891,1.0,-0.48833766579628,1.33825933933258,0.20412415266037,124.059997558594,0.855478525161743,-0.084869883954525,0.0,0.0,0.179632470011711,33.3464,0.441231101751328,1.0,17.7566547393799,31.9720706939697,14.1112432479858,0.111111111111111,0.0,8.0,0.0,-0.283253163099289,22.1411895751953,11.8979454040527,14.0,0.731566786766052,1.12999999523163,14.6355266571045,7.11111111111111,0.333333343267441,11.9989995956421,7.13110399246216,2.72222222222222,0.0,0.788675129413605,0.514292776584625,0.0,1.70414201183432,9.26084804534912,0.0,3.92232084274292,0.0,0.0,0.0,2.67818427085876,1.41421353816986,0.16666667163372,0.199645653367043,0.0,1.85662066936493,3.0,2.0,13.5712985992432,0.0,1.12507581710815,0.144521504640579,-39.4801979064941,1.0,0.464615613222122,284.461517333984,143.49787902832,1.0,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.144337564706802,176.477737426758,27.6782836914062,0.320784240961075,6.86900854110718,12.8603744506836,0.400000005960464,2.0,5.76594209671021,0.0,12.2796564102173,0.182246178388596,0.0,23.613094329834,312.630523681641,0.0,0.16547004878521,-0.221499994397163,0.0,0.0,3.16474747657776,-15.7325992584229,41.9,0.0,0.105219885706902,-4.96844053268433,-0.446000009775162,0.0,0.0,4.0,0.246514722704887,-0.0621,6.125,0.113967850804329,-0.114698752760887,16.1783447265625,0.0,0.492799282073975,0.622421741485596,3.11111116409302,-0.0674794390797615,0.0,108.055997848511,0.0,0.0,0.0,1.79999995231628,0.0658413767814636,0.200000002980232,0.0456435456871986,0.594861328601837,-0.0525126047432423,0.492799282073975,0.789967477321625,0.020412415266037,0.526328325271606,0.0,70.4238433837891,0.038354866206646,4.0,1.0,0.100000001490116,-46.9210052490234,2.59238004684448,4.0,0.0,-14.8179082870483,0.5671706199646,1.64768517017365,1.74400961399078,0.0,0.0,1.10294711589813,0.0490622483193874,22.6691761016846,4.42194557189941,0.0,0.635363698005676,29.125,0.666666686534882,1.0,41.9000015258789,0.0,0.092858575284481,0.364929646253586,60.0,0.118725076317787,88.8127975463867,2.17397618293762,0.0,0.0,0.0643950551748276,59.1729354858398,0.210032537579536,0.0,0.0166666675359011,4.31207990646362,0.102062076330185,0.0,-0.139937505125999,1.28151869773865,0.0721687823534012,200.039993286133,0.932391285896301,-0.0441930256783962,0.0,0.0,0.154758095741272,25.9672,0.447115927934647,4.0,10.2689142227173,15.9959182739258,9.91000843048096,0.125,1.0,7.0,0.0,-0.377905517816544,10.8823909759521,12.8572902679443,16.0,0.503959596157074,1.46000003814697,8.55002021789551,6.125,1.0,11.8999996185303,4.21764993667603,3.11111111111111,0.0,0.20412415266037,0.513618528842926,1.0,1.8,0.227781593799591,0.0,2.91228413581848,0.0,3.30192732810974,0.0,2.30209517478943,0.0,0.0,0.394398719072342,0.0,1.59538793563843,3.0,2.0,12.0986175537109,0.0,1.10517168045044,0.0676086992025375,194.452011108398,1.0,0.348461717367172,223.398742675781,264.875854492188,1.0,1.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.560395419597626,126.460136413574,23.6561489105225,0.235267356038094,8.19418430328369,12.3265027999878,0.25,0.0,8.37111854553223,,10.6616563796997,0.383061289787292,0.0,36.6291580200195,309.133148193359,0.0,0.517322719097137,0.874100029468536,10.0,2.0,6.25058889389038,-20.8783130645752,13.14,0.0,0.391456961631775,-3.76307439804077,1.067999958992,,0.0,1.0,0.145050957798958,2.4328,5.76000022888184,0.0307676568627357,-0.0684775412082672,20.216344833374,0.0,0.942809045314789,0.669159293174744,2.31952667236328,-0.00928083527833223,1.0,112.086997032166,0.0,0.0510310381650925,0.0,0.996539771556854,0.00477154599502683,0.0,0.0867033451795578,1.5,0.000461352872662246,1.41421353816986,0.66797262430191,0.0820131227374077,0.380738794803619,,110.28092956543,0.0371119193732738,0.0,,0.160987630486488,-62.8592109680176,3.17370295524597,1.0,0.0,-11.3296451568604,0.604933142662048,2.20618438720703,1.78467011451721,0.0240562614053488,4.0,1.6015739440918,0.764050781726837,23.0109233856201,6.04980611801147,0.0,1.12212014198303,39.8465003967285,0.333333343267441,0.0,13.1400003433228,0.0,0.138233885169029,0.609799146652222,70.0,0.255677074193954,73.6905212402344,4.07899808883667,0.0,0.0,0.268060028553009,42.0029830932617,0.332027405500412,0.117851130664349,0.133440062403679,4.09417486190796,0.25,0.0,-0.189252853393555,1.33032584190369,0.294627815485001,252.009994506836,0.930720031261444,-0.0341106355190277,0.0,0.0,0.115795120596886,36.214,0.593668162822723,2.0,9.77446937561035,15.9949169158936,10.6641836166382,0.0,,9.0,0.0,-0.34482878446579,13.9962759017944,13.920069694519,17.0,0.186138361692429,2.23000001907349,9.66418361663818,5.76,0.0,11.8500003814697,4.33209180831909,2.31952662721893,5.0,0.333333343267441,0.501390278339386,,0.996539792387543,0.986830174922943,1.0,3.73552012443542,0.0,6.86171770095825,0.0,3.21632647514343,6.6689920425415,0.0833333358168602,0.294996231794357,0.0,2.68676519393921,7.0,0.0,15.7759504318237,,1.77903914451599,0.0692799463868141,111.582206726074,0.0,0.93685632944107,189.319351196289,221.863128662109,1.0,
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,150.739105224609,17.1516170501709,0.412345111370087,7.52525854110718,8.5248384475708,0.5,9.0,12.4660902023315,0.0,16.9228973388672,0.182246178388596,0.0,27.9254055023193,374.079986572266,0.0,0.249156385660172,-0.564000010490417,0.0,0.0,3.30513262748718,-14.0582551956177,32.67,0.0,0.157735019922256,-3.22710537910461,1.28699994087219,0.0,0.0,4.0,0.058386106044054,1.7898,9.0,0.103042848408222,-0.0322722084820271,22.897102355957,0.0,0.492799282073975,0.784304082393646,6.125,0.0289655271917582,0.0,116.078997612,0.0,0.0,0.0,4.5,-0.021219402551651,0.0,0.0,0.679412364959717,-0.00431462144479156,0.492799282073975,0.80044138431549,0.0,0.402959555387497,0.0,74.6508941650391,0.0227888133376837,3.0,1.0,0.100000001490116,-37.5808792114258,3.42924332618713,3.0,0.0,-8.6267786026001,0.32366344332695,2.03531265258789,1.39082765579224,0.0,0.0,1.07891142368317,0.31809601187706,0.0,7.44112014770508,0.16666667163372,0.709680795669556,35.7020988464355,1.0,5.0,32.6699981689453,3.18108296394348,0.0892886519432068,0.305256456136703,70.0,0.282534569501877,112.010429382324,5.28353834152222,0.0,0.0,0.111803397536278,56.3884811401367,0.199558645486832,0.0,0.0,3.18897151947021,0.0,0.0,-0.100462153553963,1.25529515743256,0.0,412.029998779297,1.0,-0.0230613220483065,0.0,3.0,0.173729062080383,37.95,0.535249471664429,4.0,10.4944448471069,16.0168170928955,9.24582481384277,0.625,1.0,8.0,0.0,-0.275210827589035,9.21820735931396,0.228784203529358,23.0,0.766754269599915,1.78999996185303,9.32892513275146,9.0,1.0,11.9989995956421,7.99655437469482,6.125,0.0,0.20412415266037,0.307700634002686,1.0,4.5,1.89031219482422,2.0,2.85162401199341,0.0,2.94168281555176,0.0,1.9711971282959,0.0,0.0,0.186911046504974,2.0,1.3690824508667,3.0,1.0,25.5416965484619,,0.696923434734344,0.0,224.778198242188,5.0,0.144337564706802,188.31999206543,299.429077148438,0.0,0.0
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,1.60180592536926,459.239654541016,28.2522621154785,0.612166464328766,9.4468011856079,19.1773376464844,0.5,3.0,71.1426010131836,0.0,28.0105533599854,1.37668943405151,0.0,105.734504699707,585.7060546875,0.100000001490116,1.26497995853424,2.41380000114441,12.0,4.0,5.9936785697937,-114.906677246094,6.48,0.0,1.19495368003845,-5.43658304214478,2.9760000705719,0.0,0.0,0.0,0.166427701711655,3.4094,15.3900003433228,0.109698332846165,-0.112346433103085,46.7894477844238,0.0,2.89393281936646,0.671857893466949,7.13580226898193,0.0193568989634514,1.53261888027191,232.200994491577,0.0,0.0,0.0,4.5,0.0122478641569614,0.0,0.0555555559694767,3.25243210792542,0.00971546303480864,3.60032296180725,0.705387711524963,0.0641289129853249,0.766578137874603,0.0,176.495559692383,0.0320114493370056,2.0,0.0,0.831987082958221,-191.806045532227,6.58590936660767,2.0,0.0,-9.07492542266846,0.258293598890305,5.29852533340454,2.30067539215088,0.149071201682091,8.0,3.31372451782227,5.82643032073975,13.3714036941528,19.3900165557861,0.908560276031494,2.0595850944519,91.3106002807617,1.0,4.0,6.48000001907349,6.56572437286377,0.0585708767175674,1.34905076026917,364.0,0.328736811876297,253.159271240234,14.9622888565063,0.0,3.11060929298401,0.846605122089386,275.1201171875,0.294612258672714,0.0,0.462066680192947,11.4887104034424,0.16666667163372,0.0,-0.320169031620026,1.69104146957397,0.214076176285744,1422.02001953125,0.977680027484894,-0.0151481674984097,0.0,0.0,0.0312850810587406,84.344,0.615303099155426,1.0,19.7199764251709,14.0092868804932,20.9971122741699,0.2,2.0,26.0,0.0,-0.319627434015274,27.6647415161133,1.72687411308289,41.0,2.12705254554749,3.10999989509583,26.6647415161133,15.39,0.0,11.9933195114136,20.3323707580566,7.1358024691358,10.0,1.40824830532074,0.463571906089783,0.0,4.5,0.774833261966705,1.0,8.28534698486328,0.0,11.8767204284668,0.0,6.33510780334473,14.3116302490234,0.333333343267441,0.118652567267418,4.0,4.65260648727417,7.0,2.0,163.7529296875,0.0,3.58629703521729,0.0223199930042028,246.086318969727,4.0,2.48700189590454,651.045715332031,422.581878662109,0.0,0.0
+InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.997730374336243,258.147766113281,35.023494720459,0.434947222471237,9.92078113555908,13.9809827804565,0.428571432828903,2.0,18.26833152771,0.0,16.3544845581055,0.826600134372711,1.0,79.4623107910156,480.291137695312,0.25,1.24492335319519,-1.66919994354248,6.0,0.0,3.55583953857422,-65.1527404785156,58.13,1.0,1.28403961658478,-10.1065320968628,0.300999999046326,0.0,0.0,2.0,0.15338571369648,1.0762,10.5155553817749,0.124223209917545,-0.0453727915883064,28.7455158233643,0.0,1.77866232395172,0.785938322544098,4.67999982833862,0.0108600566163659,1.0,182.11799621582,0.142857149243355,0.0912870913743973,1.0,2.34319519996643,-0.0507097020745277,0.0,0.13458089530468,2.972580909729,0.0264736991375685,3.55309414863586,0.655529499053955,0.137203335762024,0.537481784820557,0.0,165.44612121582,0.0291093904525042,4.0,2.0,0.387012928724289,-135.652603149414,5.16977977752686,4.0,0.0,-21.0425109863281,0.208086460828781,3.95738244056702,1.67326772212982,0.0592965446412563,0.0,2.93905353546143,2.7862286567688,0.0,8.72518348693848,0.0,2.23302531242371,47.7510986328125,0.75,2.0,55.7299995422363,0.0,0.10408665984869,1.33949875831604,163.0,0.263001710176468,151.217269897461,5.96804571151733,0.0,0.0,0.728470623493195,123.98607635498,0.344470500946045,0.117851130664349,0.415613025426865,6.71494197845459,0.234708055853844,0.0,-0.282438278198242,1.43331587314606,0.359116762876511,547.049987792969,1.0,-0.0438119918107986,0.0,0.0,0.087752528488636,49.7922,0.562425374984741,4.0,16.6289024353027,15.995922088623,17.1316604614258,0.133333333333333,1.0,18.0,0.0,-0.207657054066658,22.3809471130371,10.1750555038452,26.0,1.0838702917099,1.89999997615814,20.4916648864746,10.5155555555556,0.894427180290222,11.9944458007812,18.685188293457,4.68,2.0,0.75809121131897,0.435943245887756,1.0,2.34319526627219,1.19965994358063,3.0,5.79494333267212,0.0,7.57547664642334,0.0,4.82470417022705,6.88320255279541,0.136082768440247,0.191774502396584,0.0,4.06289482116699,6.0,1.0,37.8171920776367,0.0,2.78025531768799,0.0,149.398895263672,2.0,1.69196915626526,393.800354003906,314.845001220703,2.0,0.0
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,1.28603947162628,,,,9.89373207092285,,0.5,3.0,,0.0,13.5580348968506,0.638012588024139,0.0,,,0.0,0.831232190132141,0.239399999380112,10.0,4.0,3.40983009338379,,132.68,0.0,0.710414528846741,,1.51699995994568,1.0,0.0,2.0,0.50411731004715,3.0523,12.4567470550537,,-0.326386094093323,26.821964263916,0.0,2.32489705085754,,5.55765581130981,0.0941291823983192,2.52506470680237,234.171997070312,0.512992799282074,0.113077633082867,0.0,3.02972650527954,0.015651723369956,0.75394743680954,0.107108667492867,3.07844924926758,-0.0442486554384232,3.4332103729248,,0.114507332444191,,0.0,,,5.0,2.0,0.335922211408615,,4.95305967330933,5.0,0.0,,,3.49143624305725,,0.0239986199885607,3.0,2.43306875228882,0.0573123581707478,,,0.0,1.69454097747803,22.1271991729736,1.0,3.0,132.679992675781,0.0,,0.873986423015594,251.0,,,,0.0,0.0,0.527350664138794,,,0.235702261328697,0.27908980846405,,0.287457466125488,0.0,,,0.474854648113251,244.080001831055,,,0.0,0.0,0.277933925390244,59.4188,,0.0,26.3055934906006,31.9720726013184,23.2737045288086,0.176470588235294,0.0,19.0,0.5,-0.350755363702774,33.297119140625,,21.0,,1.46000003814697,26.7674541473389,12.4567474048443,0.338061690330505,11.9989995956421,27.6612510681152,5.55765595463138,0.0,1.03745746612549,,1.0,3.02972651605232,,4.0,6.80506134033203,0.0,1.68811810016632,0.0,5.40193462371826,6.43187379837036,0.25,,0.0,4.29859685897827,16.0,3.0,,0.0,2.8039402961731,,,3.0,2.17042803764343,,,2.0,0.0
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,91.4346008300781,32.7052536010742,0.486284583806992,5.67785978317261,10.9561157226562,0.333333343267441,4.0,1.99181926250458,0.0,7.80203485488892,0.0,0.0,29.1590461730957,251.507110595703,0.0,0.0,0.487399995326996,0.0,0.0,4.20024538040161,-14.7190742492676,9.23,0.0,0.0,-6.17369079589844,0.426999986171722,0.0,0.0,0.0,0.231503203511238,0.8291,4.0,0.129176124930382,-0.183451265096664,9.83596515655518,0.0,0.0,0.528099417686462,3.0,0.0894276946783066,0.0,75.4739980697632,0.0,0.0,0.0,4.0,-0.0217280369251966,0.0,0.0,0.0,0.0,0.0,0.638117432594299,0.0,0.322112649679184,0.0,102.723663330078,0.0385970212519169,1.0,0.0,0.0,-51.8534545898438,1.49870717525482,1.0,0.0,-21.749137878418,0.717675685882568,0.616001963615417,0.560321271419525,0.0,0.0,0.327326834201813,0.237558767199516,32.3519897460938,2.85128378868103,0.0,0.0,17.6518993377686,0.5,1.0,9.22999954223633,0.5,0.29079881310463,0.0,14.0,0.2557313144207,51.4169387817383,1.92264473438263,0.0,0.0,0.0,25.9545440673828,0.361882597208023,0.0,0.0,3.10999298095703,0.0,0.0,-0.182673215866089,1.57319891452789,0.0,52.0200004577637,0.886027991771698,-0.076619490981102,0.0,0.0,0.183878690004349,17.729,0.727642238140106,1.0,12.4872226715088,34.9693794250488,5.61592149734497,0.333333333333333,0.0,1.0,0.0,-0.362280130386353,4.93198585510254,23.2182369232178,9.0,0.368317812681198,1.46000003814697,2.95173740386963,4.0,0.0,11.998706817627,0.0,3.0,0.0,0.0,0.359272062778473,0.0,4.0,1.37178456783295,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.196515426039696,1.0,0.0,0.0,1.0,5.23989105224609,1.0,0.0,0.113972008228302,78.4117660522461,1.0,0.0,143.288055419922,181.135437011719,0.0,1.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,198.382339477539,37.8869285583496,0.376991599798203,7.68625926971436,9.29237651824951,0.5,11.0,13.301643371582,0.0,14.4660701751709,0.269924283027649,0.0,48.5873794555664,281.827667236328,0.0,0.355671763420105,-1.02520000934601,0.0,0.0,3.34587550163269,-42.914379119873,66.81,0.0,0.237942516803741,-10.2851419448853,-0.981000006198883,0.0,0.0,4.0,0.331898510456085,0.1478,11.0,0.124270685017109,-0.0683930963277817,21.8339290618896,0.0,0.9112309217453,0.68603378534317,5.625,-0.106270141899586,0.25,148.076996803284,0.56462162733078,0.0,2.0,6.40000009536743,0.0788701996207237,0.0,0.0,1.44181478023529,-0.101844497025013,1.50505578517914,0.624448537826538,0.0,0.551538705825806,0.0,135.081680297852,0.0258344858884811,5.0,3.0,0.38867512345314,-119.309722900391,3.13038468360901,5.0,0.0,-28.5945510864258,0.337355077266693,2.30835723876953,1.52033162117004,0.0,0.0,0.925825417041779,1.05103504657745,77.861213684082,7.33229446411133,0.16666667163372,0.627686977386475,39.3218994140625,1.0,5.0,66.8099975585938,1.41421353816986,0.164832636713982,0.238752201199532,92.0,0.25128647685051,80.788703918457,4.90077352523804,0.0,1.78885436058044,0.110862195491791,71.3559188842773,0.375551462173462,0.0,0.0,3.34236454963684,0.0,0.0,-0.331702560186386,1.57161569595337,0.0,290.049987792969,0.783531785011292,-0.0794980153441429,0.0,3.0,0.174220487475395,38.73,0.556732714176178,2.0,14.0433835983276,16.0169315338135,11.910008430481,0.5,1.0,10.0,0.0,-0.298965930938721,14.5465745925903,10.9141082763672,21.0,0.911189258098602,1.57000005245209,12.4358568191528,11.0,1.0,11.9989995956421,13.7676706314087,5.625,2.0,1.0206207036972,0.637891352176666,1.0,6.4,0.497641354799271,0.0,4.533371925354,0.0,0.5,0.0,2.18682599067688,2.30940103530884,0.0,0.207347333431244,2.0,1.76289176940918,3.0,3.0,27.4230270385742,0.0,1.05156683921814,0.216468244791031,89.5254974365234,5.0,0.38490018248558,317.692077636719,224.607177734375,0.0,0.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,61.5524559020996,55.4252815246582,0.252230882644653,8.18281364440918,15.305570602417,0.333333343267441,6.0,2.59289240837097,0.0,3.98441410064697,0.437030732631683,1.0,60.1136245727539,156.997695922852,0.0,0.0,0.965200006961823,0.0,0.0,4.07099580764771,-51.6179046630859,40.13,1.0,0.0,-11.3790864944458,0.570999979972839,1.0,1.0,1.0,0.332954734563828,-0.46,6.0,0.16018009185791,-0.10978115350008,10.8175859451294,0.0,1.33333337306976,0.640151858329773,2.22222232818604,-0.157440677285194,1.0,126.925996780396,0.5,0.0,1.0,3.0,0.100744463503361,0.0,0.0,0.0,0.0,0.0,0.252736687660217,0.0,0.217018008232117,0.0,211.945053100586,0.0539634749293327,1.0,1.0,0.423858374357224,-181.991348266602,2.0257134437561,2.0,0.0,-40.1197090148926,0.382776528596878,1.73519885540009,0.607430815696716,0.067763090133667,0.0,0.560031235218048,0.931611061096191,126.630653381348,3.16481924057007,0.0,0.0,22.619499206543,0.5,1.0,37.2999992370605,0.0,0.354477733373642,0.0,24.0,0.235915765166283,20.331413269043,2.05044746398926,0.0,0.0,0.0,17.4580211639404,0.747263312339783,0.0,0.0,4.34109354019165,0.0,0.0,-0.641654312610626,1.23409128189087,0.0,19.0400009155273,0.553533136844635,-0.141451686620712,0.0,2.0,0.304435521364212,21.1875,0.609309792518616,0.0,22.9744453430176,34.9701538085938,9.56765842437744,0.2,0.0,4.0,0.0,-0.328706383705139,19.0548820495605,12.8959312438965,8.0,0.506941020488739,1.24000000953674,15.7279424667358,6.0,0.0,11.998706817627,0.0,2.22222222222222,0.0,0.666666686534882,0.3725506067276,0.0,3.0,8.33858966827393,0.0,2.48803377151489,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.191932216286659,0.0,0.0,3.0,2.0,6.38910913467407,2.0,0.0,0.446466863155365,-140.261764526367,1.0,0.0,243.543807983398,71.6832885742188,0.0,0.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.09054040908813,283.807800292969,34.9519195556641,0.377031475305557,8.72925853729248,15.7695827484131,0.428571432828903,3.0,17.0318393707275,0.0,16.9504833221436,0.473270982503891,0.0,50.8624725341797,374.500366210938,0.0,0.643812596797943,-0.162799999117851,6.0,3.0,5.32294368743896,-47.3872261047363,18.46,0.0,0.595945954322815,-8.14198589324951,2.64800000190735,0.0,0.0,1.0,0.301699161529541,2.3678,8.59171581268311,0.0476536974310875,-0.233780384063721,27.2055168151855,0.0,1.32770919799805,0.829864978790283,3.80622839927673,0.0791313424706459,1.65096366405487,152.107995986938,0.0,0.0294627826660872,0.0,1.85950410366058,0.00869257375597954,0.0,0.0580769516527653,2.12406396865845,-0.00417374027892947,2.34669089317322,0.717681288719177,0.0647992268204689,0.668644785881042,0.0,119.830833435059,0.0371527820825577,2.0,0.0,0.235702261328697,-111.64323425293,4.28429269790649,2.0,0.0,-19.1823348999023,0.338667839765549,2.93761372566223,1.4593198299408,0.0138888889923692,3.0,1.9756555557251,0.0265038404613733,49.9519271850586,10.3137950897217,0.0,1.38513076305389,49.5388984680176,0.75,2.0,18.4599990844727,1.86186528205872,0.170934543013573,0.811331570148468,140.0,0.358140707015991,129.297271728516,8.36298561096191,0.0,0.669432938098907,0.448507010936737,120.462867736816,0.282318741083145,0.117851130664349,0.258580714464188,6.69343566894531,0.234708055853844,0.0,-0.26302894949913,1.29714024066925,0.310301214456558,493.019989013672,0.882314383983612,-0.0451931469142437,0.5,3.0,0.206126391887665,46.56,0.540516436100006,3.0,13.5489377975464,15.9959192276001,14.3283681869507,0.153846153846154,0.0,14.0,0.0,-0.316523253917694,19.1028366088867,8.54535961151123,24.0,0.491490513086319,2.33999991416931,15.3283681869507,8.59171597633136,0.0,11.8500003814697,10.9962759017944,3.80622837370242,5.0,0.537457466125488,0.379592329263687,0.0,1.8595041322314,0.99987292289734,2.0,4.91881608963013,0.0,5.57554531097412,0.0,4.09520864486694,8.83114051818848,0.0833333358168602,0.141492024064064,1.0,3.47019290924072,8.0,0.0,33.3439178466797,0.0,2.41545534133911,0.117685616016388,184.790618896484,2.0,1.60457706451416,395.451049804688,304.621459960938,1.0,2.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.144337564706802,280.452239990234,40.2445983886719,0.273022800683975,8.16068172454834,21.6943416595459,0.5,2.0,13.13623046875,0.0,11.5280704498291,0.388455599546432,0.0,32.9937973022461,304.929077148438,0.0,0.43373367190361,-1.48860001564026,6.0,3.0,4.83090114593506,-34.444896697998,61.27,0.0,0.356309950351715,-6.68233394622803,0.0719999969005585,0.0,0.0,0.0,0.186346635222435,0.8596,8.10000038146973,0.0250642020255327,-0.0911379382014275,21.9899291992188,0.0,1.40924251079559,0.777408599853516,3.40828394889832,-0.0213753432035446,1.65096366405487,128.089997291565,0.0,0.0,0.0,1.99111115932465,0.0269944109022617,0.0,0.0240562614053488,1.94750583171844,-0.0351531729102135,2.06838130950928,0.745741248130798,0.0375987067818642,0.778539597988129,0.0,91.5912780761719,0.0602238141000271,3.0,0.0,0.23848395049572,-95.6195449829102,2.92775654792786,3.0,0.0,-18.5502586364746,0.332431435585022,2.00138759613037,2.24574089050293,0.0196418557316065,3.0,1.2537579536438,2.21592998504639,55.2995338439941,7.65008211135864,0.0,0.752830326557159,44.6988983154297,1.0,1.0,61.2700004577637,0.825481832027435,0.118950508534908,0.381072014570236,84.0,0.261033535003662,96.770851135254,5.21259832382202,0.0,0.965489387512207,0.162390694022179,101.026916503906,0.254258751869202,0.0,0.0253119710832834,7.81492185592651,0.0680413842201233,0.0,-0.265441298484802,1.21992087364197,0.184195280075073,310.029998779297,0.846487641334534,-0.051495797932148,0.0,0.0,0.0930308029055595,41.8188,0.501892864704132,0.0,11.4944448471069,15.9949178695679,10.9965543746948,0.1,0.0,12.0,0.0,-0.347122937440872,14.3289251327515,5.27326965332031,20.0,0.191743209958076,1.89999997615814,13.8823909759521,8.1,0.0,11.9935121536255,8.19063568115234,3.40828402366864,6.0,0.6910440325737,0.44500520825386,0.0,1.99111111111111,2.15777158737183,0.0,4.06383609771729,2.0,1.65096366405487,0.0,3.13352584838867,5.85380077362061,0.117851130664349,0.293557733297348,1.0,2.33458280563354,9.0,2.0,23.0308876037598,0.0,1.39430165290833,0.153512328863144,177.046051025391,1.0,0.830066502094269,376.07177734375,268.637329101562,0.0,1.0
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,1.29687428474426,307.706726074219,52.1133918762207,0.404739648103714,9.86156463623047,20.6178855895996,0.5,0.0,35.2330589294434,0.0,12.6384840011597,1.29484522342682,0.0,122.604316711426,460.835052490234,0.0,1.36088800430298,1.21580004692078,12.0,6.0,6.08218145370483,-147.857299804688,52.04,0.0,1.53873026371002,-15.7553882598877,1.65600001811981,0.0,0.0,0.0,0.0922558382153511,3.7486,13.4320983886719,0.103357166051865,-0.0219810679554939,37.4415168762207,0.0,2.9750542640686,0.660817742347717,5.76000022888184,-0.0463068820536137,4.50854015350342,255.062994003296,0.0,0.0,0.0,3.48444437980652,0.0321035832166672,0.0,0.0481125228106976,3.38035488128662,-0.00403363490477204,4.61595249176025,0.510057926177979,0.116352938115597,0.615115225315094,0.0,245.089813232422,0.0412157885730267,2.0,0.0,0.729695737361908,-295.571319580078,5.89441823959351,2.0,0.0,-31.4955081939697,0.249430686235428,4.70290756225586,2.012535572052,0.109108947217464,6.0,3.19262623786926,1.47816967964172,39.4073524475098,13.038537979126,0.0,2.00318169593811,80.6044006347656,1.0,2.0,52.0400009155273,0.0,0.102954588830471,1.32037937641144,274.0,0.306717485189438,127.638145446777,9.67837619781494,0.0,0.0,0.750921726226807,153.927963256836,0.489942103624344,0.0,0.380648612976074,10.3139400482178,0.136082768440247,0.0,-0.59085613489151,1.41562628746033,0.368390560150146,628.039978027344,0.92122346162796,-0.0629604905843735,0.0,0.0,0.136348307132721,74.5348,0.550136566162109,1.0,33.1454849243164,34.970157623291,22.2358455657959,0.111111111111111,0.0,24.0,0.0,-0.301806271076202,33.4716911315918,4.92204761505127,29.0,1.34762632846832,2.45000004768372,37.3562355041504,13.4320987654321,0.0,11.9985208511353,24.1393203735352,5.76,10.0,1.35105729103088,0.460750102996826,0.0,3.48444444444444,3.07699227333069,1.0,7.5029935836792,2.0,7.25204372406006,0.0,6.08022594451904,15.8385400772095,0.333333343267441,0.154352858662605,0.0,4.21766519546509,7.0,2.0,74.5207672119141,2.0,3.41826200485229,0.078776516020298,10.062783241272,2.0,2.09337735176086,603.278015136719,255.152603149414,0.0,0.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,241.703308105469,39.4539031982422,0.613109767436981,7.54732418060303,16.4522743225098,0.5,10.0,13.1557903289795,0.0,13.6432771682739,0.203561648726463,0.0,38.3845710754395,271.645538330078,0.0,0.164600849151611,-0.190099999308586,0.0,0.0,3.3343243598938,-37.6818771362305,76.75,0.0,0.118591137230396,-8.1538782119751,1.20099997520447,1.0,0.0,2.0,0.157817542552948,1.2627,10.0,0.113361321389675,-0.112798593938351,21.0387229919434,0.0,1.08925569057465,0.771980822086334,5.76000022888184,0.0917155742645264,0.0,134.073997497559,0.25,0.0,1.0,4.48000001907349,-0.083014041185379,0.0,0.0,1.17258894443512,0.0257974360138178,0.735702276229858,0.694546222686768,0.0,0.681831419467926,0.0,108.280708312988,0.04641093313694,5.0,1.0,0.120710678398609,-106.298454284668,3.10312223434448,5.0,0.0,-23.0016307830811,0.340709775686264,1.88195192813873,1.35720670223236,0.0158113874495029,0.0,1.06651949882507,0.0361380092799664,82.8457870483398,7.61713838577271,0.0,0.493277877569199,33.5686988830566,1.0,5.0,76.75,1.65096366405487,0.237734392285347,0.25351893901825,85.0,0.28134548664093,87.279525756836,5.39644289016724,0.0,0.200000002980232,0.103751324117184,85.6817245483398,0.305453777313232,0.0,0.0,5.83218812942505,0.0,0.0,-0.299861937761307,1.56499791145325,0.0,310.049987792969,0.766296684741974,-0.0648863017559052,0.0,4.0,0.25398251414299,37.7645,0.580280125141144,3.0,12.6289024353027,15.9982604980469,10.744101524353,0.555555555555556,1.0,10.0,0.0,-0.355057597160339,12.5189418792725,9.73213672637939,21.0,0.863488912582397,1.46000003814697,12.4082860946655,10.0,1.0,11.9963998794556,10.4906749725342,5.76,0.0,0.5,0.371608078479767,1.0,4.48,0.80745404958725,2.0,3.55457329750061,0.0,2.38110160827637,0.0,2.39565467834473,1.04004192352295,0.16666667163372,0.178178027272224,1.0,1.47517478466034,6.0,3.0,27.0971984863281,0.0,0.642228543758392,0.233703285455704,137.929901123047,5.0,0.380039840936661,348.001770019531,246.210601806641,0.0,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.232307806611061,269.097137451172,38.286937713623,0.207449063658714,8.35476589202881,18.6238098144531,0.5,2.0,14.2412748336792,0.0,13.2812767028809,0.559739589691162,0.0,44.0079689025879,376.578216552734,0.0,0.490197271108627,0.154499992728233,6.0,3.0,4.77324533462524,-36.0265808105469,35.25,0.0,0.502622425556183,-8.47194766998291,0.745000004768372,0.0,0.0,1.0,0.16592912375927,1.5858,8.10000038146973,0.0189404953271151,-0.0918105766177177,23.316722869873,0.0,1.5738000869751,0.792839884757996,3.40828394889832,0.00808273255825043,1.65096366405487,126.093997001648,0.0,0.0,0.0,1.99111115932465,0.00743920495733619,0.0,0.0240562614053488,1.63432478904724,-0.039257850497961,2.11185693740845,0.762933552265167,0.0477660782635212,0.62456613779068,0.0,102.141136169434,0.043225284665823,2.0,0.0,0.295712292194366,-83.6165771484375,3.1390814781189,2.0,0.0,-19.6631278991699,0.425884425640106,2.22251844406128,2.1288480758667,0.0481125228106976,3.0,1.4769674539566,0.023870250210166,54.2762908935547,8.36604976654053,0.200000002980232,0.775159418582916,45.4310989379883,1.0,1.0,35.25,1.94416129589081,0.151603564620018,0.479032725095749,88.0,0.294947564601898,141.627639770508,6.07874441146851,0.0,2.40685200691223,0.183215394616127,115.941719055176,0.23706641793251,0.0,0.0505410879850388,8.0241527557373,0.0680413842201233,0.0,-0.194071486592293,1.26857483386993,0.184195280075073,351.019989013672,0.874026417732239,-0.0456375144422054,0.0,0.0,0.121193401515484,42.1434,0.561788499355316,0.0,11.1344566345215,15.9949169158936,10.8303689956665,0.1,0.0,12.0,0.0,-0.348686784505844,13.9965543746948,15.1002378463745,21.0,0.15845713019371,2.11999988555908,13.1627397537231,8.1,0.0,11.8500003814697,6.8303689956665,3.40828402366864,5.0,0.675528645515442,0.499337285757065,0.0,1.99111111111111,3.3906729221344,0.0,4.04189395904541,1.0,1.65096366405487,0.0,3.28412985801697,5.85380077362061,0.16666667163372,0.254462748765945,2.0,2.02984499931335,8.0,1.0,24.6578731536865,0.0,1.56730246543884,0.125973582267761,226.572250366211,1.0,0.786590874195099,352.713714599609,328.71337890625,0.0,1.0
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.835861206054688,477.236114501953,37.428150177002,0.404879003763199,9.36204051971436,16.4048328399658,0.5,9.0,34.6996269226074,0.0,21.6081047058105,1.03552746772766,0.0,105.03059387207,532.183410644531,0.0,1.05181860923767,2.02690005302429,6.0,2.0,4.72073125839233,-132.086624145508,35.53,1.0,1.09878897666931,-11.8841228485107,2.39499998092651,0.0,0.0,4.0,0.446959018707275,3.0605,14.0625,0.0956956148147583,-0.230215713381767,35.707893371582,0.0,3.12545800209045,0.757385015487671,6.07438039779663,-0.0790661796927452,0.793700516223907,227.581994056702,0.0,0.0,1.0,4.42361116409302,0.168839812278748,0.81649661064148,0.0277777779847383,3.51371598243713,-0.107814475893974,4.50476217269897,0.671311914920807,0.0428372696042061,0.844242811203003,0.0,185.801788330078,0.0290205646306276,3.0,1.0,0.956938564777374,-233.664581298828,5.45059251785278,3.0,0.102062076330185,-21.0233154296875,0.26183408498764,4.22319841384888,3.07587265968323,0.0756873562932014,4.0,2.20563387870789,4.10832357406616,33.0995979309082,11.6522302627563,0.814325273036957,1.26981544494629,66.6689987182617,1.0,5.0,35.5299987792969,3.27931785583496,0.233604103326797,0.832979381084442,236.0,0.230248644948006,214.514282226562,7.46129083633423,0.0,2.30619406700134,0.288463473320007,269.773468017578,0.328688085079193,0.0,0.19760462641716,9.27337265014648,0.0833333358168602,0.0,-0.413358598947525,1.35314416885376,0.142258897423744,721.039978027344,0.94144594669342,-0.037190780043602,0.333333343267441,3.0,0.293838292360306,62.792,0.473660260438919,1.0,26.0361614227295,34.9688529968262,19.6121978759766,0.3125,0.0,21.0,0.0,-0.329390615224838,29.334680557251,1.47643411159515,31.0,1.11506736278534,2.33999991416931,28.7770557403564,14.0625,0.0,11.8500003814697,20.6121978759766,6.07438016528926,6.0,1.74740028381348,0.474604874849319,0.0,4.42361111111111,0.088158406317234,0.0,7.00832557678223,0.0,3.30917620658875,0.20412415266037,5.00595092773438,6.24414920806885,0.492799282073975,0.263972848653793,3.0,3.30219078063965,7.0,2.0,71.942626953125,1.0,2.51620221138,0.0585540309548378,193.679443359375,5.0,1.13288927078247,710.900695800781,379.481231689453,0.0,2.0
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.450523793697357,265.891784667969,17.8206081390381,0.408062785863876,7.99682807922363,10.7478485107422,0.5,13.0,25.8282413482666,0.0,25.6685543060303,0.182246178388596,0.0,27.1706390380859,433.699157714844,0.0,0.207735031843185,-1.71599996089935,0.0,0.0,3.42441630363464,-19.4702568054199,32.67,0.0,0.182246178388596,-3.06744980812073,3.56299996376038,0.0,0.0,4.0,0.0583857148885727,3.3502,13.0,0.0935235992074013,-0.0322742648422718,35.2714462280273,0.0,0.492799282073975,0.800678789615631,10.0833330154419,0.0289573762565851,0.0,164.122996330261,0.0,0.0,0.0,8.33333301544189,-0.0211942940950394,0.0,0.0,0.594861328601837,-0.00434269802644849,0.492799282073975,0.85554826259613,0.0,0.613078892230988,0.0,62.6485862731934,0.0247818063944578,3.0,1.0,0.100000001490116,-44.8934631347656,5.42924308776855,3.0,0.0,-7.0727596282959,0.227353751659393,3.44952630996704,4.09992837905884,0.0,0.0,2.15503239631653,2.94465589523315,0.0,9.4398546218872,0.100000001490116,1.28208804130554,47.3484992980957,1.0,9.0,32.6699981689453,3.94930672645569,0.0627406388521194,0.697569608688354,174.0,0.104116447269917,160.92431640625,4.45707702636719,0.0,0.0,0.466643810272217,115.317039489746,0.144451707601547,0.0,0.231685176491737,4.66133260726929,0.0,0.0,-0.103512912988663,1.42811465263367,0.0,1000.03002929688,1.0,-0.0163079854100943,0.0,5.0,0.173766374588013,56.418,0.494006186723709,8.0,14.4944448471069,16.0168170928955,13.2458248138428,0.75,1.0,12.0,0.0,-0.275211811065674,13.218207359314,0.0,35.0,0.882849156856537,2.23000001907349,13.3289251327515,13.0,1.0,11.9989995956421,12.3289251327515,10.0833333333333,0.0,0.20412415266037,0.526045620441437,1.0,8.33333333333333,0.621802270412445,6.0,4.26583766937256,0.0,9.65811824798584,0.0,3.009202003479,0.0,0.0,0.434321135282516,2.0,1.91861128807068,3.0,1.0,51.4010124206543,0.0,1.18972265720367,0.0,308.401977539062,9.0,0.82887876033783,310.785247802734,371.050567626953,0.0,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0680413842201233,166.63427734375,40.8883171081543,0.466731607913971,8.88063430786133,18.8290481567383,0.400000005960464,0.0,8.76686668395996,0.0,6.75244903564453,0.571411728858948,0.0,49.1901664733887,301.908508300781,0.0,0.458181768655777,-0.621299982070923,6.0,3.0,5.66568040847778,-40.9670639038086,52.04,0.0,0.517970085144043,-7.57400798797607,0.409000009298325,0.0,0.0,0.0,0.0609119385480881,1.5044,7.11111116409302,0.00257976679131389,-0.0117154391482472,19.607551574707,0.0,1.47827804088593,0.608439147472382,2.72222232818604,-0.0168144591152668,1.65096366405487,135.532997131348,0.0,0.0,0.0,1.70414197444916,-0.00374627718701959,0.0,0.0240562614053488,1.55802857875824,-0.010968217626214,2.07593297958374,0.582737743854523,0.0550550147891045,0.485321700572968,0.0,143.266174316406,0.0548395365476608,2.0,0.0,0.343221783638,-119.316429138184,2.88233089447021,2.0,0.0,-22.0592708587646,0.363095372915268,2.18815040588379,2.26108050346375,0.0545544736087322,3.0,1.3642612695694,0.386013686656952,41.4395713806152,6.11163139343262,0.0,0.679777145385742,42.771598815918,0.666666686534882,0.0,52.0400009155273,0.0,0.149083182215691,0.447884202003479,67.0,0.220592573285103,68.6977310180664,3.83478450775146,0.0,0.0,0.123998917639256,57.2135543823242,0.417262226343155,0.0,0.0157485194504261,6.46491718292236,0.0680413842201233,0.0,-0.347508668899536,1.54161882400513,0.20412415266037,184.029998779297,0.879307389259338,-0.0642475485801697,0.0,0.0,0.160536900162697,40.2768,0.548727810382843,0.0,17.4327297210693,34.9688529968262,11.2841081619263,0.0,0.0,10.0,0.0,-0.302876174449921,16.5682163238525,7.74248600006104,16.0,0.0157665833830833,1.78999996185303,17.0104885101318,7.11111111111111,0.0,11.8500003814697,6.64409589767456,2.72222222222222,6.0,0.760079681873322,0.526159405708313,0.0,1.70414201183432,3.33430361747742,0.0,3.87279200553894,2.0,1.65096366405487,0.0,2.86036610603333,5.85380077362061,0.16666667163372,0.369963467121124,0.0,1.81676292419434,8.0,2.0,15.0152063369751,1.0,1.33160018920898,0.120692603290081,56.8157043457031,0.0,0.504473328590393,285.95068359375,200.081878662109,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0680413842201233,202.831619262695,46.1101379394531,0.117646910250187,7.67732572555542,21.2898769378662,0.400000005960464,0.0,9.14151477813721,0.0,8.74565601348877,0.381371676921844,0.0,37.8290901184082,210.440628051758,0.0,0.356103539466858,0.723599970340729,6.0,3.0,4.79039001464844,-34.6232643127441,40.46,0.0,0.367550253868103,-8.30615425109863,1.47500002384186,2.0,0.0,1.0,0.122534051537514,1.4062,7.11111116409302,0.0146179832518101,-0.0269777867943048,19.2583446502686,0.0,1.47827804088593,0.691861689090729,2.72222232818604,-0.0638048350811005,1.65096366405487,116.074996948242,0.333333343267441,0.0,0.0,1.70414197444916,0.0323517434298992,0.0,0.0240562614053488,1.55802857875824,0.00304809585213661,2.07593297958374,0.662216365337372,0.0455728359520435,0.606096863746643,0.0,113.040023803711,0.0636179223656654,2.0,0.0,0.295766115188599,-103.460456848145,2.68524742126465,2.0,0.0,-24.8202629089355,0.390879392623901,1.99216866493225,2.05727529525757,0.0166666675359011,3.0,1.13091611862183,0.523596942424774,124.211532592773,6.31395101547241,0.0,0.633467674255371,38.4487991333008,0.666666686534882,0.0,40.4599990844727,1.31037068367004,0.238082319498062,0.377514511346817,67.0,0.244663923978806,74.1629791259766,4.16437864303589,0.0,1.31037068367004,0.109779573976994,67.878044128418,0.337783634662628,0.0,0.00481125246733427,7.12470293045044,0.0680413842201233,0.0,-0.309158176183701,1.10888159275055,0.20412415266037,217.020004272461,0.628833949565887,-0.0741673409938812,0.0,0.0,0.200962215662003,34.5086,0.540777087211609,0.0,10.5489377975464,15.9959182739258,9.66418361663818,0.0,0.0,10.0,0.0,-0.358750939369202,13.3283681869507,13.6030607223511,17.0,0.0922972336411476,2.00999999046326,12.1028366088867,7.11111111111111,0.0,11.8500003814697,4.99627590179443,2.72222222222222,5.0,0.760079681873322,0.450457572937012,0.0,1.70414201183432,8.73246765136719,0.0,3.87279200553894,0.0,1.65096366405487,0.0,2.86036610603333,5.85380077362061,0.16666667163372,0.325830101966858,1.0,1.81676292419434,8.0,0.0,16.2462005615234,0.0,1.33160018920898,0.371166080236435,108.572105407715,0.0,0.504473328590393,306.292083740234,221.61213684082,0.0,0.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,,,,3.44836735725403,,0.5,6.0,,0.0,16.9592418670654,0.215165734291077,0.0,,,0.0,0.107582867145538,0.24609999358654,0.0,0.0,1.94624650478363,,69.67,0.0,0.0,,-0.741999983787537,0.0,0.0,0.0,0.465965896844864,0.9366,6.0,,-0.445845037698746,13.5567579269409,0.0,0.577350258827209,,3.20000004768372,0.371464520692825,0.0,102.992999076843,0.0,0.0,0.0,3.0,-0.193221598863602,1.0,0.0,0.288675129413605,0.0346191860735416,0.0,,0.0,,0.0,,,3.0,1.0,0.107582867145538,,2.75298833847046,3.0,0.0,,,2.08156394958496,,0.0,0.0,1.05409252643585,0.060565210878849,,,0.25,0.263523131608963,15.5367002487183,1.0,2.0,35.5299987792969,0.0,,0.0,29.0,,,,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,,,0.0,91.0400009155273,,,0.5,0.0,0.425083577632904,21.6245,,0.0,13.9738206863403,30.973762512207,12.9699382781982,0.4,0.0,4.0,0.0,-0.33194687962532,10.481086730957,,12.0,,1.24000000953674,5.32836771011353,6.0,0.0,11.9966878890991,1.0,3.2,0.0,0.288675129413605,,0.0,3.0,,0.0,1.92166829109192,0.0,0.0,0.0,1.39384686946869,0.0,0.0,,2.0,0.288675129413605,4.0,3.0,,0.0,0.0,,,2.0,0.0,,,0.0,2.0
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,2.03851056098938,422.231628417969,53.7013778686523,0.312698125839233,9.97917556762695,27.3990859985352,0.444444447755814,0.0,31.5225467681885,0.0,17.078483581543,1.01941025257111,0.0,96.8458404541016,431.1318359375,0.0,1.24023616313934,1.10889995098114,16.0,4.0,5.66262340545654,-125.603698730469,57.46,2.0,1.33216655254364,-13.5188913345337,2.82200002670288,0.0,0.0,0.0,0.212785378098488,2.0479,12.055401802063,0.0399461500346661,-0.186243087053299,35.2815170288086,0.0,2.91859745979309,0.92533951997757,4.93827152252197,0.120791390538216,4.20685720443726,212.17099571228,0.0,0.0279508493840694,1.0,2.29072308540344,-0.0433683693408966,0.0,0.121272623538971,4.43170309066772,0.0065618297085166,6.00079965591431,0.633405447006226,0.122438780963421,0.821491837501526,0.0,188.422805786133,0.0533075332641602,2.0,0.0,0.454823195934296,-244.373962402344,5.40294170379639,3.0,0.0,-26.3022918701172,0.214430093765259,3.99037456512451,2.20231437683105,0.102437242865562,7.0,2.90826559066772,1.22965919971466,82.8496856689453,13.7657499313354,0.0,1.91006326675415,70.9686965942383,0.800000011920929,1.0,,1.2141900062561,0.146045953035355,1.25660073757172,260.0,0.350051581859589,167.331146240234,11.0135469436646,0.0,1.67081260681152,0.641829133033752,217.019256591797,0.366594523191452,0.078567422926426,0.386049062013626,14.0826234817505,0.438349395990372,1.0,-0.475452840328217,1.38378036022186,0.597037613391876,689.039978027344,0.838808059692383,-0.0511736124753952,0.0,0.0,0.157773166894913,66.3554,0.567598938941956,0.0,18.4399528503418,14.0061006546021,20.3294811248779,0.0526315789473684,1.0,26.0,0.5,-0.278200656175613,29.2708778381348,7.90067481994629,29.0,0.549888730049133,2.45000004768372,28.0218410491943,12.0554016620499,0.81649661064148,11.8500003814697,20.5232849121094,4.93827160493827,7.0,1.06423509120941,0.503483295440674,0.0,2.29072315558802,5.16287517547607,0.0,7.46725940704346,0.0,8.56995296478271,0.0,6.65260791778564,11.1945810317993,0.366024911403656,0.159985065460205,1.0,5.38661098480225,16.0,4.0,58.6260108947754,0.0,4.36996603012085,0.16119197010994,137.135879516602,1.0,2.74220037460327,666.605590820312,325.558685302734,2.0,0.0
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,232.095260620117,38.6805725097656,0.475131005048752,7.41288423538208,17.407356262207,0.5,9.0,10.2309761047363,0.0,12.55006980896,0.169270530343056,0.0,44.2566108703613,328.327911376953,0.0,0.165710180997849,0.168200001120567,0.0,0.0,3.27668023109436,-37.9829406738281,52.9,1.0,0.0767015442252159,-8.19646072387695,-0.368999987840652,1.0,0.0,3.0,0.15898697078228,0.1481,9.0,0.117370389401913,-0.0607579573988914,19.2719306945801,0.0,0.492799282073975,0.811522126197815,6.125,-0.0140302442014217,0.0,120.066997528076,0.200000002980232,0.0,0.0,4.5,0.0263093709945679,0.0,0.0,0.679412364959717,-0.0614690110087395,0.492799282073975,0.701879620552063,0.0,0.602383434772491,0.0,114.8642578125,0.0451793074607849,4.0,1.0,0.100000001490116,-98.5814819335938,2.64775395393372,4.0,0.0,-21.2732162475586,0.459469020366669,1.5065621137619,1.22825074195862,0.0,0.0,0.813432455062866,0.0282912403345108,56.9669723510742,6.62933254241943,0.0,0.429899424314499,35.505500793457,1.0,5.0,52.9000015258789,1.59054148197174,0.244436547160149,0.14720219373703,70.0,0.273015826940536,104.195533752441,4.6229944229126,0.0,0.0,0.0288675129413605,89.4251174926758,0.298120379447937,0.0,0.0,6.70696496963501,0.0,0.0,-0.255859822034836,1.19537115097046,0.0,252.039993286133,0.852147102355957,-0.0552128180861473,0.0,3.0,0.173993423581123,34.6508,0.469312101602554,3.0,11.2689142227173,16.0168704986572,9.5779161453247,0.625,1.0,8.0,0.0,-0.394357293844223,9.5502986907959,13.5300512313843,19.0,0.778087317943573,1.57000005245209,9.71620559692383,9.0,1.0,11.9989995956421,8.71592712402344,6.125,1.0,0.20412415266037,0.25092801451683,1.0,4.5,6.72685194015503,0.0,2.85162401199341,0.0,2.94168281555176,0.0,1.9711971282959,0.0,0.0,0.185275182127953,0.0,1.3690824508667,3.0,2.0,21.2784404754639,0.0,0.696923434734344,0.147852927446365,155.566360473633,5.0,0.144337564706802,330.6767578125,270.430633544922,0.0,0.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,74.7245025634766,22.7829322814941,0.316668391227722,5.21050453186035,8.27758312225342,0.5,0.0,2.07872605323792,0.0,8.47524166107178,0.0,1.0,10.4795951843262,190.318206787109,0.0,0.0,-0.141599997878075,0.0,0.0,4.17043542861938,-4.28820133209229,12.53,0.0,0.0,-3.31418037414551,0.270000010728836,0.0,0.0,2.0,0.174877882003784,0.4051,2.25,0.115307681262493,-0.0811988413333893,10.0827579498291,0.16666667163372,0.0,0.937525689601898,0.479999989271164,-0.00624010059982538,0.0,52.0319986343384,0.0,0.0,0.0,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.799253225326538,0.0,0.327050685882568,0.0,45.8666000366211,0.0362289361655712,1.0,0.0,0.16666667163372,-18.7683982849121,1.50997591018677,1.0,0.0,-14.5053482055664,0.910916030406952,1.1439505815506,0.63806563615799,0.0,0.0,0.333333343267441,0.0200505591928959,38.161678314209,2.89213061332703,0.0,0.0,15.6279001235962,1.0,0.0,12.5299997329712,0.5,0.192297324538231,0.0,13.0,0.248053267598152,41.723461151123,1.9205801486969,0.288675129413605,1.0,0.0,17.0730457305908,0.200746759772301,0.0,0.0,1.89126133918762,0.0,0.0,-0.0821446403861046,1.27050721645355,0.0,88.0100021362305,0.832975745201111,-0.063486322760582,0.0,0.0,0.0949969589710236,15.414,0.6044921875,1.0,4.77446889877319,15.9974164962769,4.66418409347534,0.0,0.0,0.0,0.0,-0.394129395484924,2.33209204673767,34.7620849609375,10.0,0.333484888076782,1.67999994754791,0.0,2.25,0.0,11.9970207214355,0.0,0.48,0.0,0.288675129413605,0.349346667528152,0.0,0.16,0.495894283056259,1.0,1.68252193927765,0.0,0.0,0.0,0.577350258827209,1.0,0.0,0.220621302723885,1.0,0.0,0.0,1.0,5.37952756881714,0.0,0.0,0.167024239897728,136.746688842773,0.0,0.0,93.492904663086,182.61328125,1.0,1.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.280420333147049,330.868865966797,56.060245513916,0.428554028272629,7.41455078125,14.0874862670898,0.5,12.0,12.841178894043,0.0,15.694483757019,0.323325574398041,2.0,67.6464462280273,275.381439208984,0.0,0.209671139717102,-2.28169989585876,0.0,0.0,3.1327109336853,-104.532203674316,103.57,0.0,0.136489242315292,-16.2988529205322,-2.04999995231628,2.0,0.0,4.0,0.468659460544586,-2.4155,12.0,0.103584006428719,-0.0817853286862373,23.9695167541504,0.0,1.49578189849854,0.963523209095001,6.50887584686279,-0.267679393291473,1.10520946979523,164.075996398926,1.25230741500854,0.0,1.0,6.25,0.0928576365113258,0.0,0.0,1.29337978363037,0.0839372277259827,0.990630388259888,0.551393032073975,0.0,0.852052569389343,0.0,174.202941894531,0.0362780541181564,5.0,2.0,0.31641349196434,-269.191040039062,3.46353673934937,5.0,0.0,-41.9727592468262,0.250213623046875,2.4192852973938,1.0104296207428,0.0210818517953157,0.0,1.17957162857056,5.20615482330322,112.938323974609,8.2785530090332,0.0,0.571741819381714,36.5236015319824,1.0,6.0,98.9899978637695,0.70710676908493,0.138611242175102,0.271625280380249,135.0,0.330771565437317,83.1457901000977,6.4105978012085,0.0,0.965489387512207,0.15661033987999,128.482925415039,0.448606967926025,0.0,0.060089573264122,5.47044944763184,0.0,1.0,-0.69322007894516,1.35867309570312,0.0,397.059997558594,0.709161520004272,-0.108088135719299,0.0,3.0,0.214266538619995,42.283,0.48580214381218,2.0,15.8178520202637,16.0169982910156,13.0482978820801,0.545454545454545,0.0,12.0,0.25,-0.386733859777451,16.0445728302002,7.03316450119019,24.0,0.857525646686554,1.46000003814697,16.3720760345459,12.0,0.0,11.9989995956421,11.6841993331909,6.50887573964497,1.0,0.879652798175812,0.444316953420639,1.0,6.25,0.0261548198759556,1.0,4.68756675720215,0.0,0.5,0.0,3.05629539489746,2.94168281555176,0.16666667163372,0.122053883969784,1.0,1.53496146202087,1.0,4.0,26.6743183135986,0.0,0.740630388259888,0.290838479995728,39.9138679504395,6.0,0.571272253990173,600.059936523438,214.116821289062,0.0,0.0
+InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.731604814529419,353.194213867188,41.6048355102539,0.465815514326096,8.80440330505371,18.3773365020752,0.5,9.0,27.2082462310791,0.0,19.3361053466797,0.537357211112976,1.0,53.3771553039551,374.060516357422,0.0,0.529394805431366,-1.56359994411469,6.0,1.0,3.1620991230011,-58.8310356140137,65.79,2.0,0.471258908510208,-10.2522277832031,-0.563000023365021,1.0,0.0,1.0,0.221764966845512,1.5084,13.0666666030884,0.100210189819336,-0.105050474405289,32.5058937072754,0.0,1.513019323349,0.730902850627899,7.30246925354004,0.0438708811998367,1.0,194.128995895386,0.142857149243355,0.0,0.0,5.03999996185303,-0.0698045045137405,0.0,0.0248451996594667,1.67341959476471,0.0187144260853529,1.74270904064178,0.726016879081726,0.0143443830311298,0.80019861459732,0.0,120.931549072266,0.0416357852518559,5.0,1.0,0.328933507204056,-133.287887573242,4.86155271530151,5.0,0.0,-23.2274990081787,0.351813137531281,3.4072904586792,2.4956386089325,0.0304290316998959,4.0,2.16785454750061,2.44484496116638,67.3226776123047,10.4799747467041,0.0,1.29403209686279,57.0178985595703,1.0,6.0,65.7900009155273,1.38399720191956,0.191071271896362,0.763243794441223,231.0,0.246241837739944,141.441970825195,6.93413543701172,0.0,0.365148365497589,0.390224277973175,155.893997192383,0.273983120918274,0.0,0.211878970265388,8.11144733428955,0.102062076330185,0.0,-0.301977723836899,1.51012051105499,0.0589255653321743,690.049987792969,0.847473382949829,-0.052624337375164,0.0,4.0,0.173620998859406,56.8558,0.556784093379974,3.0,17.6289024353027,16.0168743133545,16.9102878570557,0.4,1.0,17.0,0.125,-0.387801021337509,20.0485763549805,7.91519832611084,30.0,1.05020022392273,2.00999999046326,19.3252010345459,13.0666666666667,0.755928933620453,11.9989995956421,15.0482978820801,7.30246913580247,2.0,0.6910440325737,0.4875208735466,1.0,5.04,3.51677083969116,3.0,5.81969785690308,0.0,7.29830408096313,0.0,4.50788068771362,6.55071020126343,0.117851130664349,0.238134041428566,1.0,2.93131685256958,6.0,3.0,55.8620376586914,0.0,2.04615592956543,0.15252660214901,199.520095825195,6.0,1.13496792316437,486.482116699219,320.45166015625,1.0,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,190.52978515625,57.5069961547852,0.473623663187027,6.41464805603027,24.7024707794189,0.25,0.0,5.48168992996216,0.0,7.01282787322998,0.110381416976452,0.0,33.3804931640625,122.343696594238,0.0,0.108120687305927,-1.00600004196167,6.0,2.0,4.31948900222778,-35.7561111450195,66.24,2.0,0.0786290466785431,-9.5833511352539,-0.90200001001358,2.0,0.0,0.0,0.276294201612473,-0.1122,6.125,2.81126188994563e-09,-0.232659354805946,13.5111722946167,0.0,0.741581618785858,0.46042075753212,2.51999998092651,0.204133242368698,0.5,108.055997848511,0.25,0.0,0.0,1.79999995231628,-0.158524662256241,0.0,0.0166666675359011,1.09341299533844,0.0489036701619625,1.02022004127502,0.608866035938263,0.01490711979568,0.6521977186203,0.0,114.26392364502,0.08455840498209,4.0,0.0,0.102456383407116,-122.395843505859,1.99824130535126,4.0,0.0,-32.8045272827148,0.32166463136673,1.21483957767487,1.92535078525543,0.0,2.0,0.628162145614624,1.01203596591949,169.791305541992,4.77246284484863,0.0,0.33919283747673,26.2705993652344,0.333333343267441,0.0,66.2399978637695,0.0,0.249284565448761,0.162909939885139,54.0,0.197428122162819,51.9623718261719,2.84711217880249,0.0,0.0,0.0372678004205227,55.6604232788086,0.391133964061737,0.0,0.0,7.21645641326904,0.0833333358168602,0.0,-0.418970137834549,1.47454833984375,0.16666667163372,88.0400009155273,0.418791621923447,-0.112292349338531,0.0,0.0,0.312512814998627,25.3616,0.504581034183502,0.0,10.2689142227173,15.9959182739258,9.32892513275146,0.0,0.0,7.0,0.5,-0.344640821218491,12.6848487854004,11.5607318878174,12.0,1.34166429077709e-08,1.46000003814697,8.66073799133301,6.125,0.0,11.9886379241943,4.66002702713013,2.52,1.0,0.577350258827209,0.496343612670898,0.0,1.8,2.28918170928955,0.0,3.37694931030273,0.0,1.0,0.0,2.19858479499817,2.14913988113403,0.0,0.403429180383682,0.0,1.73736357688904,8.0,2.0,10.2541532516479,0.0,0.971404492855072,0.581208348274231,63.6071624755859,0.0,0.451184451580048,312.925628662109,177.871078491211,1.0,0.0
+InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,1.01843369007111,412.147857666016,54.2039375305176,0.234466210007668,8.58923053741455,21.6553344726562,0.5,2.0,36.9110641479492,0.0,17.4040699005127,0.635553658008575,1.0,101.109954833984,381.642852783203,0.16666667163372,0.745633065700531,-0.409000009298325,5.0,2.0,3.37423920631409,-152.750076293945,107.15,2.0,0.56187242269516,-15.701696395874,2.05599999427795,1.0,0.0,2.0,0.448953568935394,1.0365,13.4320983886719,0.0341738574206829,-0.234938621520996,30.115930557251,0.0,2.72668361663818,0.718573987483978,5.76000022888184,-0.0896420702338219,1.55034387111664,228.122995376587,0.550321221351624,0.0748455226421356,1.0,3.48444437980652,0.213913664221764,0.793700516223907,0.112196035683155,3.53570580482483,-0.0499969944357872,3.72042369842529,0.565524339675903,0.0852115377783775,0.854355871677399,0.0,209.59440612793,0.0448901131749153,6.0,2.0,0.456020027399063,-316.641052246094,4.88540649414062,5.0,0.0,-32.5486030578613,0.221331477165222,3.5379114151001,2.54719972610474,0.0229262411594391,2.0,2.12078309059143,0.167281001806259,100.764839172363,14.7299537658691,0.0,1.37161183357239,36.9487991333008,1.0,3.0,107.150001525879,0.822267234325409,0.155670285224915,0.666770100593567,280.0,0.344674706459045,131.607223510742,11.6793746948242,0.0,1.15470051765442,0.272777885198593,198.823287963867,0.434475660324097,0.214076176285744,0.140730574727058,10.4467000961304,0.411866188049316,0.0,-0.656376421451569,1.31062495708466,0.523541152477264,512.080017089844,0.791121006011963,-0.0674711540341377,0.0,0.0,0.278264135122299,56.3272,0.625386834144592,1.0,21.5378284454346,15.9992933273315,21.4603080749512,0.166666666666667,1.0,20.0,0.333333343267441,-0.354974895715714,30.784797668457,5.3073525428772,27.0,0.503379344940186,1.57000005245209,25.3413372039795,13.4320987654321,1.33748066425323,11.9962682723999,19.5431289672852,5.76,3.0,1.39516818523407,0.45077183842659,2.0,3.48444444444444,1.54701602458954,1.0,7.57446479797363,0.0,2.10257887840271,0.0,5.75431346893311,5.89347696304321,0.284517794847488,0.172926530241966,1.0,4.50595331192017,14.0,4.0,66.6164016723633,0.0,2.8917977809906,0.208879008889198,63.2188835144043,3.0,1.75651609897614,728.788879394531,272.813293457031,2.0,0.0
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1.40283596515656,571.924743652344,42.5966873168945,0.356361329555511,10.4890012741089,21.3752861022949,0.5,9.0,63.748779296875,0.0,28.3665542602539,1.02442514896393,1.0,122.147109985352,593.590576171875,0.0,1.22328150272369,2.8150999546051,12.0,2.0,5.62158155441284,-175.126373291016,13.67,0.0,1.46049082279205,-12.7722368240356,3.43700003623962,0.0,0.0,5.0,0.291793048381805,2.7778,17.3553714752197,0.142308115959167,-0.149667173624039,50.4314460754395,0.0,1.83813297748566,0.637986958026886,9.90397834777832,-0.101993225514889,0.793700516223907,281.656992912292,0.0,0.0,0.0,6.328125,0.203186631202698,0.0,0.0641500279307365,2.53463435173035,-0.0878813937306404,3.28742074966431,0.662792444229126,0.0357750318944454,0.950267612934113,0.0,202.950546264648,0.0355155877768993,1.0,0.0,0.497566133737564,-290.976959228516,7.84575653076172,1.0,0.0,-21.221399307251,0.239826425909996,5.4960994720459,3.15268087387085,0.0912870913743973,10.0,3.62700366973877,7.92478799819946,8.26592254638672,15.8752384185791,0.0,2.43783378601074,98.2973022460938,1.0,8.0,12.4700002670288,2.95595955848694,0.0527256280183792,1.68254327774048,406.0,0.24432560801506,240.084136962891,10.4633827209473,0.0,1.19055080413818,0.754867374897003,344.216613769531,0.337207525968552,0.0,0.424824833869934,12.8648548126221,0.20412415266037,0.0,-0.483465671539307,1.28175628185272,0.144337564706802,1516.03002929688,0.9862659573555,-0.0352598987519741,0.0,3.0,0.0910941958427429,90.2287,0.477101534605026,4.0,29.8472099304199,34.9688529968262,25.1144771575928,0.363636363636364,1.0,26.0,0.0,-0.343921095132828,30.6127548217773,1.31135702133179,43.0,2.25917530059814,3.10999989509583,30.3243846893311,17.3553719008264,0.0,11.8500003814697,28.3983058929443,9.9039780521262,11.0,0.810617208480835,0.448293387889862,0.0,6.328125,0.296808838844299,1.0,8.34716320037842,0.0,19.996166229248,0.0,6.58003330230713,11.8647785186768,0.117851130664349,0.198591083288193,1.0,5.06657266616821,7.0,1.0,154.149017333984,1.0,4.03001117706299,0.0137340426445007,195.95539855957,8.0,2.12191319465637,862.901672363281,398.905944824219,0.0,1.0
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.870790839195251,197.4609375,29.7776298522949,0.461156249046326,8.37819194793701,15.5762815475464,0.444444447755814,2.0,24.3849678039551,0.0,12.2520704269409,0.238799259066582,0.0,79.4724502563477,430.863861083984,0.0,0.259384572505951,1.9132000207901,12.0,2.0,6.50909948348999,-63.6841049194336,24.72,0.0,0.236179545521736,-6.11884832382202,2.79999995231628,0.0,0.0,0.0,0.0671116709709167,4.102,10.5155553817749,0.126316323876381,0.000355407071765512,29.9879302978516,0.0,0.866025388240814,0.308188676834106,5.77777767181396,-0.0415356457233429,0.333333343267441,172.14599609375,0.0,0.0,0.0,3.59183669090271,-0.00281815812923014,0.0,0.0641500279307365,1.18728744983673,0.00767384842038155,1.33742988109589,0.57190865278244,0.0286887660622597,0.458290785551071,0.0,184.449096679688,0.0361512824892998,2.0,0.0,0.149071201682091,-147.805633544922,4.46858072280884,2.0,0.0,-14.2013492584229,0.187132000923157,2.871098279953,2.04451584815979,0.0,10.0,1.79332733154297,3.66033434867859,0.0,9.916259765625,0.0,1.10479164123535,60.5670013427734,0.800000011920929,2.0,24.7199993133545,0.0,0.10720743983984,0.694594323635101,212.0,0.250629156827927,106.171226501465,6.61915874481201,0.0,0.0,0.21729202568531,85.0787887573242,0.42809134721756,0.0,0.114548899233341,6.711256980896,0.20412415266037,0.0,-0.343044847249985,1.65823817253113,0.144337564706802,443.019989013672,1.0,-0.0329601764678955,0.0,0.0,0.103722363710403,57.06,0.673485219478607,0.0,14.7199764251709,14.0040864944458,15.6923589706421,0.133333333333333,0.0,15.0,1.0,-0.197743594646454,18.9971122741699,4.02338933944702,24.0,1.25258553028107,2.55999994277954,16.3294811248779,10.5155555555556,0.0,11.8500003814697,10.9971113204956,5.77777777777778,12.0,0.40824830532074,0.52359664440155,2.0,3.59183673469388,0.259607762098312,0.0,5.58542203903198,0.0,12.7378730773926,0.0,4.43265295028687,7.16293048858643,0.0,0.206178113818169,0.0,3.42303419113159,14.0,2.0,51.2524337768555,0.0,2.70790815353394,0.0,61.965690612793,2.0,1.28445708751678,345.266571044922,246.414779663086,0.0,0.0
+InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,1.55219924449921,137.915817260742,58.003490447998,0.525995433330536,11.9678392410278,11.4351940155029,0.444444447755814,0.0,22.6778259277344,0.0,6.8928279876709,2.91528964042664,0.0,224.92268371582,554.1337890625,0.0,3.50480699539185,4.62779998779297,12.0,8.0,6.86943340301514,-209.266143798828,0.0,0.0,4.28313064575195,-25.8050670623779,4.84800004959106,0.0,0.0,0.0,0.174161672592163,7.274,14.4099721908569,0.112430289387703,-0.0236948952078819,36.8671722412109,0.0,4.41393709182739,0.752074420452118,5.55102062225342,-0.0874064490199089,11.2405834197998,356.849990844727,0.0,0.0,0.0,2.65927982330322,0.019843515008688,0.0,0.0416666679084301,6.14398670196533,0.0243219211697578,8.66603755950928,0.267506122589111,0.162570014595985,0.248885422945023,0.0,405.899597167969,0.0206361617892981,0.0,0.0,1.03861105442047,-377.6455078125,6.97304725646973,0.0,0.0,-46.5682983398438,0.137276440858841,5.77207946777344,1.4808577299118,0.448956191539764,4.0,4.94773864746094,21.4165325164795,0.0,10.5199661254883,0.0,2.74230694770813,87.7686004638672,0.800000011920929,1.0,0.0,0.0,0.131352126598358,1.6879974603653,256.0,0.310102492570877,82.1415710449219,7.85634565353394,0.0,0.0,1.07222962379456,76.4238128662109,0.732493877410889,0.0,0.588896930217743,6.33662700653076,0.111111111938953,0.0,-0.681506037712097,1.55611431598663,0.397483348846436,223.059997558594,1.0,-0.0840380042791367,0.0,0.0,0.150863498449326,81.938,0.505475461483002,0.0,64.2765197753906,34.9739570617676,30.7104244232178,0.0526315789473684,0.0,32.0,0.0,-0.170723974704742,51.4208488464355,8.94734477996826,22.0,1.18276286125183,2.11999988555908,90.1753387451172,14.409972299169,0.0,11.9985237121582,62.8463554382324,5.55102040816327,10.0,1.51337039470673,0.524643421173096,0.0,2.65927977839335,0.636150419712067,0.0,7.87344455718994,0.0,2.40685200691223,0.0,7.26514530181885,12.0374526977539,0.707078158855438,0.140766397118568,0.0,4.9864706993103,12.0,0.0,46.9582099914551,6.0,3.66940259933472,0.0,-257.665405273438,1.0,2.53572559356689,515.561340332031,148.234176635742,0.0,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,63.2003135681152,33.7167510986328,0.412568718194962,7.25531339645386,7.55137157440186,0.400000005960464,6.0,4.48937511444092,0.0,7.39924192428589,0.0,0.0,49.3665351867676,299.325897216797,0.0,0.0,1.97959995269775,0.0,0.0,5.28791189193726,-23.2141036987305,0.0,0.0,0.0,-7.83197593688965,1.94000005722046,0.0,0.0,2.0,0.0981695801019669,2.0202,6.0,0.0813966244459152,-0.0503204874694347,15.4007577896118,0.0,0.0,0.693940103054047,5.0,-3.27980269503314e-05,0.0,118.949996948242,0.0,0.0,0.0,5.33333349227905,0.0264205373823643,0.0,0.0,0.0,-0.0490519925951958,0.0,0.449009627103806,0.0,0.211142137646675,0.0,164.925689697266,0.0252279248088598,0.0,0.0,0.0,-77.5546035766602,2.7533974647522,0.0,0.0,-26.1653804779053,0.359306991100311,1.39722466468811,0.750121116638184,0.0,0.0,0.701189160346985,3.91881608963013,0.0,4.81549835205078,0.0,0.377964466810226,30.9741992950439,0.666666686534882,2.0,0.0,0.0,0.142974570393562,0.214285716414452,38.0,0.322123318910599,40.2294654846191,3.67341160774231,0.0,0.0,0.0,18.9174919128418,0.550990402698517,0.0,0.0,2.26032114028931,0.0,0.0,-0.259097546339035,1.51857674121857,0.0,91.0199966430664,1.0,-0.0874143466353416,0.0,4.0,0.110591277480125,30.58,0.61179506778717,2.0,21.4255065917969,34.9701538085938,8.90347480773926,0.4,0.0,3.0,0.0,-0.212266653776169,7.90347480773926,26.5131645202637,12.0,0.391965299844742,1.67999994754791,6.90347480773926,6.0,0.0,11.9985990524292,5.90347480773926,5.0,2.0,0.0,0.49421289563179,0.0,5.33333333333333,0.346219509840012,0.0,1.70710682868958,0.0,3.96540641784668,0.0,0.95710676908493,0.0,0.0,0.155772283673286,0.0,0.5,2.0,0.0,10.3849353790283,2.0,0.25,0.0,-30.5254821777344,2.0,0.0,140.754913330078,134.400207519531,0.0,0.0
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,2.19213104248047,395.647888183594,35.2722396850586,0.256307512521744,11.0772953033447,19.5475482940674,0.428571432828903,0.0,26.5693302154541,0.0,19.9045181274414,1.81319415569305,4.0,50.4127311706543,402.307739257812,0.0,2.75430274009705,-0.196799993515015,15.0,2.0,5.97975826263428,-60.4631996154785,55.43,1.0,3.79187703132629,-6.97454786300659,1.24699997901917,0.0,0.0,2.0,0.133231282234192,2.7455,11.1111106872559,0.120810464024544,-0.0559592358767986,37.5154800415039,0.0,3.29127097129822,0.672187089920044,4.03292179107666,0.00576782831922174,10.8793230056763,198.163995742798,0.0,0.0416666679084301,1.0,1.67521369457245,-0.0591857060790062,0.0,0.151780605316162,5.60223436355591,0.0498686246573925,8.64026355743408,0.743744969367981,0.310428500175476,0.89202070236206,0.0,113.659645080566,0.0440715551376343,1.0,0.0,0.753454327583313,-136.319259643555,5.88675117492676,1.0,0.0,-15.7246923446655,0.244077041745186,4.91851806640625,2.9645311832428,0.217503532767296,4.0,3.9448356628418,0.0387302413582802,41.2334022521973,9.71757316589355,0.200000002980232,3.04431939125061,65.9133987426758,0.75,0.0,,1.53652906417847,0.156769096851349,2.26565742492676,193.0,0.180590331554413,146.316009521484,5.57905721664429,0.0,5.373779296875,1.29986035823822,175.486114501953,0.256255030632019,0.078567422926426,0.719668924808502,8.67014217376709,0.33052721619606,2.0,-0.307342976331711,1.22687637805939,0.722711324691772,985.030029296875,0.907035887241364,-0.0354526117444038,0.0,0.0,0.0992720574140549,65.4841,0.45676451921463,0.0,17.079963684082,14.0050935745239,18.8309268951416,0.0,0.0,28.0,0.25,-0.292918741703033,28.6894702911377,5.97377824783325,33.0,1.17398452758789,2.55999994277954,29.8280372619629,11.1111111111111,0.0,11.8999996185303,24.7170867919922,4.03292181069959,5.0,1.21379792690277,0.513804256916046,0.0,1.67521367521368,3.77671027183533,2.0,7.23468542098999,0.0,3.96540641784668,0.0,6.5051121711731,8.77423095703125,0.451980829238892,0.305069118738174,2.0,5.64928913116455,7.0,3.0,55.7037734985352,0.0,4.66413497924805,0.0929640978574753,216.22184753418,0.0,3.25181150436401,531.967163085938,329.881500244141,2.0,0.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,301.083312988281,75.4143753051758,0.488786935806274,7.61092185974121,34.2423706054688,0.25,0.0,7.9332947731018,0.0,8.53924179077148,0.1875,0.0,56.4034194946289,206.507125854492,0.0,0.234375,0.125400006771088,6.0,0.0,5.31381273269653,-82.2350769042969,118.92,0.0,0.1640625,-14.9134101867676,1.6710000038147,0.0,0.0,0.0,0.224194183945656,-1.8906,7.11111116409302,0.00608292082324624,-0.219010308384895,15.8807582855225,0.0,1.0,0.566714465618134,2.72222232818604,0.25616443157196,1.5,120.074998855591,0.0,0.0,3.0,2.0,-0.228743344545364,0.0,0.015625,1.99578189849854,0.0794921293854713,1.74740028381348,0.570111870765686,0.0234375,0.831211864948273,0.0,155.714996337891,0.0945341736078262,3.0,0.0,0.1875,-227.029403686523,2.25,3.0,0.0,-41.1720008850098,0.190814688801765,1.5,2.56197214126587,0.0,0.0,0.75,0.0157251600176096,155.714996337891,5.61821746826172,0.0,0.46875,26.099100112915,0.333333343267441,0.0,107.639999389648,0.0,0.129911124706268,0.1875,63.0,0.153429135680199,74.8014526367188,3.02207016944885,0.0,0.0,0.0703125,109.059043884277,0.429888159036636,0.0,0.0,12.4033441543579,0.0680413842201233,3.0,-0.626768469810486,1.45854306221008,0.20412415266037,153.059997558594,0.570111870765686,-0.113665066659451,0.0,0.0,0.183416426181793,27.0582,0.477363288402557,0.0,11.1599283218384,14.0099649429321,10.4956674575806,0.0,0.0,9.0,1.5,-0.279204040765762,15.2398920059204,10.3182401657104,15.0,0.0341751724481583,1.12999999523163,10.4956674575806,7.11111111111111,0.0,11.9947319030762,8.15992832183838,2.72222222222222,0.0,0.866025388240814,0.492392867803574,0.0,2.0,5.39718437194824,0.0,4.02262210845947,0.0,0.0,0.0,2.41421365737915,0.0,0.0,0.456011563539505,0.0,2.34933519363403,9.0,6.0,13.8161115646362,0.0,0.98559856414795,0.429888159036636,50.7921257019043,0.0,0.696923434734344,528.112731933594,206.507125854492,1.0,0.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,32.9680709838867,23.370210647583,0.426243305206299,7.02517175674438,7.52812242507935,0.5,3.0,1.0926878452301,0.0,4.56962108612061,0.0,0.0,52.0670967102051,327.787506103516,0.0,0.0,1.08599996566772,0.0,0.0,5.45749759674072,-10.16051197052,0.0,2.0,0.0,-5.19283866882324,1.72500002384186,0.0,0.0,0.0,0.0164902284741402,1.5248,3.0,4.61328808487593e-10,-0.00670298840850592,8.57037925720215,0.0,0.0,0.793355107307434,2.0,-0.00154212629422545,0.0,103.925998687744,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.515405356884003,0.0,0.10057757794857,0.0,158.844055175781,0.0229664724320173,0.0,0.0,0.0,-30.9972534179688,1.5421416759491,0.0,0.0,-15.8420886993408,0.561984598636627,0.801783740520477,0.767581105232239,0.0,0.0,0.0,1.17939603328705,0.0,2.19112801551819,0.0,0.0,17.5953998565674,1.0,0.0,0.0,1.0,0.394191086292267,0.0,6.0,0.237265080213547,55.3775444030762,1.42354691028595,0.0,0.0,0.0,10.8065214157104,0.484594643115997,0.0,0.0,2.46762442588806,0.0,0.0,-0.0945650860667229,1.52609634399414,0.0,19.0100002288818,1.0,-0.0483303628861904,0.0,2.0,0.0745517313480377,19.124,0.565408766269684,0.0,46.2580909729004,78.9185180664062,7.65267562866211,0.0,0.0,0.0,0.0,-0.175355419516563,6.65267562866211,52.6127510070801,6.0,1.01083053039019e-09,1.57000005245209,0.0,3.0,0.0,11.9989070892334,0.0,2.0,0.0,0.0,0.534444212913513,0.0,0.0,10.9439945220947,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.35031321644783,0.0,0.0,2.0,0.0,3.28381586074829,0.0,0.0,0.0,10.0993700027466,0.0,0.0,63.9653244018555,168.943435668945,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,38.0868453979492,26.1232776641846,0.599945545196533,5.86817216873169,8.92767333984375,0.5,3.0,0.976389229297638,0.0,3.69962096214294,0.0,0.0,49.0724143981934,323.893341064453,0.0,0.0,1.00199997425079,0.0,0.0,4.77382135391235,-10.8420648574829,0.0,2.0,0.0,-5.56954145431519,1.54900002479553,0.0,0.0,0.0,0.0278811901807785,1.3687,3.0,7.51464002135549e-10,-0.0112892696633935,7.70037889480591,0.0,0.0,0.716221928596497,2.0,-0.00265132472850382,0.0,59.4749984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.532228827476501,0.0,0.117590703070164,0.0,151.507949829102,0.0275636222213507,0.0,0.0,0.0,-33.4741859436035,1.06290197372437,0.0,0.0,-17.1956043243408,0.631549954414368,0.462910056114197,0.710924386978149,0.0,0.0,0.0,1.00400400161743,0.0,2.08433222770691,0.0,0.0,14.7774000167847,1.0,0.0,0.0,1.0,0.369666755199432,0.0,6.0,0.244189888238907,55.83447265625,1.37340795993805,0.0,0.0,0.0,12.3360748291016,0.467771142721176,0.0,0.0,2.89161396026611,0.0,0.0,-0.103349409997463,1.80233669281006,0.0,19.0100002288818,1.0,-0.0530903302133083,0.0,2.0,0.0834903791546822,16.05,0.634450256824493,0.0,10.7127532958984,34.9693794250488,3.95173740386963,0.0,0.0,0.0,0.0,-0.193793177604675,2.95173740386963,52.8239517211914,6.0,1.56630075576203e-09,1.57000005245209,0.0,3.0,0.0,11.998706817627,0.0,2.0,0.0,0.0,0.567940950393677,0.0,0.0,10.6474771499634,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.341080158948898,0.0,0.0,2.0,0.0,3.06072163581848,1.0,0.0,0.0,20.877420425415,0.0,0.0,71.5610275268555,172.385375976562,0.0,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,62.1519355773926,15.9988355636597,0.58770215511322,6.39342927932739,10.3586559295654,0.0,0.0,4.11546468734741,,6.559241771698,0.0,0.0,23.6588001251221,259.056243896484,0.0,0.0,1.40339994430542,6.0,0.0,6.09337520599365,-8.76674270629883,0.0,0.0,0.0,-1.46112382411957,2.08200001716614,,0.0,0.0,0.0,1.6866,4.16666650772095,1.68189420723941e-10,0.0,14.5607576370239,0.0,0.0,0.282414197921753,2.22222232818604,0.0,0.0,72.0659980773926,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0370370373129845,0.0,0.0,0.0,0.647463142871857,0.0,0.239916756749153,,91.3268814086914,0.0399861261248589,0.0,,0.0,-33.8410758972168,2.0,0.0,0.0,-5.64017963409424,0.16666667163372,1.15470051765442,2.02863144874573,0.0,6.0,0.666666686534882,1.96953153610229,0.0,4.05732154846191,0.0,0.38490018248558,30.9557991027832,0.0,0.0,0.0,0.0,0.16666667163372,0.222222223877907,36.0,0.125005409121513,43.451343536377,2.02869009971619,0.0,0.0,0.0,16.1008472442627,0.352536886930466,0.0,0.0,2.68347454071045,0.125,,-0.130632162094116,1.63460409641266,0.0,114.0,1.0,-0.021772027015686,0.0,0.0,0.0882962495088577,26.442,0.523455679416656,0.0,6.0,12.1500539779663,6.0,0.0,,3.0,0.0,-0.211758151650429,6.0,2.26430296897888,12.0,6.82398582085852e-10,2.11999988555908,3.0,4.16666666666667,0.0,11.8500003814697,0.0,2.22222222222222,6.0,0.0,0.523446261882782,,1.33333333333333,5.40515375137329,0.0,2.12132024765015,0.0,9.1254653930664,0.0,1.5,0.0,0.0,0.499992787837982,0.0,1.06066012382507,6.0,0.0,8.17278575897217,,0.75,0.0,76.4024887084961,0.0,0.0,95.9930114746094,167.729370117188,0.0,
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,147.818572998047,39.5372200012207,0.322020828723907,7.74800300598145,15.5381240844727,0.333333343267441,0.0,5.11958980560303,0.0,11.6196556091309,0.923733294010162,0.0,29.6067180633545,195.963745117188,0.0,0.478695034980774,0.834699988365173,0.0,0.0,3.86969661712646,-20.0109767913818,26.3,1.0,0.0589255653321743,-7.51708650588989,0.354999989271164,0.0,0.0,3.0,0.272739320993423,0.5694,5.14285707473755,0.260656625032425,-0.153966680169106,15.7383441925049,0.0721687823534012,2.42532134056091,0.693903207778931,1.23966944217682,0.0748017728328705,0.0,92.0529975891113,0.0,0.173800349235535,1.0,0.666666686534882,-0.0572047531604767,0.5,0.131094351410866,1.35882472991943,0.0,0.288675129413605,0.698226571083069,0.0294627826660872,0.471926510334015,0.0,94.5225982666016,0.0496071130037308,2.0,1.0,0.998773455619812,-63.8871688842773,2.30047678947449,2.0,0.176776692271233,-23.9990978240967,0.464630216360092,2.46001601219177,1.38023900985718,0.100592233240604,0.0,1.11669290065765,0.696724116802216,117.259971618652,3.94486951828003,0.5,0.347600698471069,24.6285991668701,0.5,0.0,26.2999992370605,1.0,0.398696184158325,0.0589255653321743,35.0,0.0420959964394569,68.5023803710938,1.53637421131134,0.144337564706802,1.0,0.0,46.3002853393555,0.301773428916931,0.433012694120407,0.0,4.86690902709961,0.433012694120407,0.0,-0.203966572880745,1.42941701412201,0.144337564706802,183.020004272461,0.625635087490082,-0.0766196697950363,0.0,0.0,0.34212663769722,24.74,0.636280298233032,1.0,8.54893779754639,16.0060234069824,7.99627590179443,0.0,0.0,5.0,0.0,-0.337751090526581,10.4386529922485,14.7935333251953,15.0,1.0282564163208,1.78999996185303,6.66045999526978,5.14285714285714,0.0,11.9887399673462,0.0,1.2396694214876,0.0,1.2546010017395,0.471115916967392,0.0,0.666666666666667,13.8800716400146,0.0,3.42830395698547,0.0,0.0,0.20412415266037,2.55574822425842,0.5,0.492799282073975,0.349882036447525,2.0,0.866025388240814,3.0,2.0,11.2449426651001,0.0,0.288675129413605,0.374364912509918,124.178527832031,0.0,0.0,211.705749511719,218.701126098633,1.0,1.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,283.966400146484,47.9767379760742,0.54112321138382,7.44613599777222,17.5448970794678,0.5,10.0,11.8070039749146,0.0,14.7364835739136,0.250920206308365,1.0,41.3262138366699,264.401702880859,0.0,0.302690118551254,-0.998700022697449,0.0,0.0,3.28509926795959,-45.9332733154297,73.13,0.0,0.205912604928017,-11.1938896179199,-1.23300004005432,2.0,0.0,4.0,0.240894138813019,-0.6571,10.0,0.136869296431541,-0.0702354088425636,21.4075164794922,0.0,0.702015101909637,0.524158954620361,5.76000022888184,-0.0694987028837204,0.0,136.065997123718,0.56462162733078,0.0,0.0,5.53086423873901,0.0811028182506561,0.0,0.0,1.05889523029327,-0.0802550092339516,1.03240871429443,0.694564163684845,0.0,0.771994411945343,0.0,112.34992980957,0.047697763890028,5.0,1.0,0.28257417678833,-124.874740600586,3.07505488395691,5.0,0.0,-30.4318408966064,0.354784846305847,2.06690835952759,1.64387619495392,0.0,0.0,0.948556900024414,0.99740171432495,103.433082580566,6.59956884384155,0.0,0.585876286029816,37.2195014953613,1.0,5.0,73.129997253418,0.877205312252045,0.189088404178619,0.239434629678726,81.0,0.210531711578369,93.9762115478516,4.05241441726685,0.0,1.0,0.0590822473168373,104.45272064209,0.305435866117477,0.0,0.0,6.45362329483032,0.0,0.0,-0.339485943317413,1.59331595897675,0.0,351.049987792969,0.718805611133575,-0.0827323645353317,0.0,3.0,0.173864006996155,36.1346,0.601454615592957,3.0,13.0433835983276,16.0169315338135,10.910008430481,0.555555555555556,1.0,9.0,0.0,-0.394651591777802,12.2144832611084,11.9023580551147,22.0,0.903278350830078,1.46000003814697,11.2696714401245,10.0,1.0,11.9989995956421,11.6014852523804,5.76,0.0,0.61237245798111,0.450738191604614,1.0,5.53086419753086,2.75242900848389,1.0,3.69249796867371,0.0,1.65096366405487,0.0,2.0790114402771,1.31037068367004,0.0,0.249088421463966,1.0,1.56355690956116,3.0,3.0,24.4239139556885,0.0,0.891010880470276,0.281194418668747,143.134918212891,5.0,0.235702261328697,408.841156005859,255.484848022461,0.0,0.0
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,4.37420654296875,,,,11.7661056518555,,0.5,2.0,,0.0,27.5409336090088,2.07414174079895,0.0,,,0.0,3.05118560791016,0.70770001411438,16.0,7.0,5.28758859634399,,40.46,0.0,4.04992532730103,,3.75,0.0,0.0,2.0,0.557066082954407,3.8845,17.4156379699707,,-0.210522040724754,51.3750686645508,0.0,5.20828104019165,,6.3106575012207,-0.0990970209240913,13.1870088577271,302.223992347717,0.0,0.0,1.0,2.82333326339722,-0.232138082385063,0.40824830532074,0.0768057405948639,9.3944845199585,0.530371069908142,15.2365789413452,,0.170689880847931,,0.0,,,3.0,1.0,1.33647608757019,,7.93455600738525,4.0,0.117851130664349,,,6.65838050842285,,0.168203353881836,5.0,4.58276700973511,0.500839293003082,,,1.08364999294281,3.42604804039001,46.9622001647949,1.0,1.0,38.7700004577637,5.30222702026367,,2.55961799621582,399.0,,,,0.0,7.42786931991577,1.5995512008667,,,0.0,1.04295885562897,,0.224656850099564,0.0,,,0.607585906982422,1564.0400390625,,,0.25,0.0,0.154548421502113,96.988,,0.0,26.6833953857422,15.9969310760498,29.1590156555176,0.037037037037037,1.0,48.0,0.0,-0.373381942510605,45.6535682678223,,43.0,,3.22000002861023,52.3180313110352,17.4156378600823,0.0,11.9932918548584,53.0325355529785,6.31065759637188,3.0,2.55581068992615,,0.0,2.82333333333333,,9.0,11.2200775146484,0.0,5.80259275436401,0.25,9.62755584716797,17.2723503112793,0.546985328197479,,4.0,8.69066524505615,19.0,2.0,,0.0,7.78535461425781,,,1.0,5.75079965591431,,,2.0,2.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,109.684020996094,39.812915802002,0.222221478819847,5.17695713043213,18.197452545166,0.5,4.0,2.00313854217529,0.0,5.46603488922119,0.0,0.0,19.4999122619629,159.299072265625,0.0,0.0,-0.0716999992728233,0.0,0.0,3.88754177093506,-12.3142938613892,44.08,1.0,0.0,-5.43168306350708,0.32600000500679,1.0,0.0,1.0,0.0965122357010841,0.5416,4.0,0.0597096048295498,-0.0441818237304688,8.75596523284912,0.0,0.0,0.87976336479187,1.33333337306976,-0.00407429318875074,0.0,54.0279989242554,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.691188812255859,0.0,0.436489254236221,0.0,77.6002044677734,0.0724170431494713,2.0,0.0,0.111803397536278,-49.0049209594727,0.973606824874878,2.0,0.0,-21.6154651641846,0.552041709423065,0.585410177707672,0.767157971858978,0.0,0.0,0.0,0.00514088990166783,91.9878158569336,2.92630219459534,0.0,0.0,13.9007997512817,1.0,0.0,44.0800018310547,0.0,0.346942931413651,0.0,9.0,0.258598148822784,43.6451835632324,1.98441588878632,0.0,1.0,0.0,27.5621566772461,0.308811187744141,0.0,0.0,4.57278108596802,0.0,0.0,-0.195015832781792,1.58689296245575,0.0,52.0200004577637,0.633933067321777,-0.0860190764069557,0.0,2.0,0.153052613139153,16.0295,0.737355470657349,0.0,5.13445711135864,15.9979419708252,3.49827718734741,0.0,0.0,0.0,0.0,-0.372745186090469,4.0517430305481,18.142635345459,9.0,0.174728348851204,1.46000003814697,0.0,4.0,0.0,11.9966878890991,0.0,1.33333333333333,0.0,0.577350258827209,0.627315998077393,0.0,0.0,8.03581714630127,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.262159526348114,1.0,0.0,3.0,2.0,5.1954402923584,0.0,0.0,0.3660669028759,96.0864791870117,0.0,0.0,158.688949584961,173.686676025391,0.0,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.222222223877907,23.8656177520752,46.3612174987793,0.455987989902496,11.3837738037109,3.97760272026062,0.200000002980232,0.0,8.07947444915771,0.0,2.51999998092651,2.77899146080017,0.0,124.558387756348,369.117736816406,0.0,3.65978360176086,3.61560010910034,6.0,6.0,7.47172689437866,-93.8672637939453,0.0,0.0,4.78164720535278,-15.6445436477661,4.27799987792969,0.0,0.0,0.0,0.189304560422897,5.607,10.0833330154419,1.20191745445197e-09,-3.46944695195361e-18,23.6399993896484,0.0,3.64273452758789,0.374626159667969,3.3950617313385,-0.0946522802114487,9.1254653930664,284.783992767334,0.0,0.0,0.0,1.5625,-0.0473261401057243,0.0,0.015625,4.97606754302979,3.46944695195361e-18,7.01965713500977,0.085795909166336,0.106302507221699,0.0646558403968811,0.0,337.448944091797,0.0107759730890393,0.0,0.0,0.85042005777359,-254.301681518555,4.90168046951294,0.0,0.0,-42.3836135864258,0.16666667163372,4.15168046951294,2.8424129486084,0.482142865657806,0.0,4.0044116973877,13.0725631713867,0.0,5.68488311767578,0.0,2.00220584869385,59.2529983520508,0.25,0.0,0.0,0.0,0.16666667163372,1.00110292434692,102.0,0.125003784894943,11.6895122528076,2.84247040748596,0.0,0.0,0.45367643237114,8.80922222137451,0.914204061031342,0.0,0.120535716414452,1.46820378303528,0.0370370373129845,0.0,-0.688944637775421,1.38731706142426,0.222222223877907,12.0600004196167,1.0,-0.11482410877943,0.0,0.0,0.167216703295708,56.502,0.465662807226181,0.0,58.2765197753906,34.9739570617676,23.7104244232178,0.0,0.0,21.0,0.0,-0.167001381516457,41.4208488464355,9.38847541809082,12.0,6.83276057955595e-09,1.46000003814697,90.6973724365234,10.0833333333333,0.0,11.9985628128052,69.986946105957,3.39506172839506,6.0,1.15470051765442,0.4656662940979,0.0,1.5625,0.74952620267868,0.0,5.154700756073,0.0,0.0,0.0,4.97606754302979,0.0,0.666666686534882,0.499994963407516,0.0,2.87293410301208,6.0,0.0,13.7643575668335,6.0,1.65868926048279,0.0,-305.780151367188,0.0,0.829344630241394,278.167297363281,31.6687927246094,0.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,60.3033332824707,30.4294376373291,0.622581303119659,8.44905281066895,9.99117755889893,0.400000005960464,0.0,5.238853931427,0.0,5.21282815933228,0.436435788869858,0.0,68.9722671508789,348.145385742188,0.0,0.344206035137177,2.14079999923706,6.0,2.0,6.00330066680908,-27.7224788665771,0.0,0.0,0.499412149190903,-7.11548566818237,1.97000002861023,0.0,0.0,0.0,0.0509229935705662,2.9934,6.125,1.34552799457843e-10,-0.0152897946536541,17.5871715545654,0.0,0.81649661064148,0.551628649234772,2.51999998092651,-0.00233003846369684,0.333333343267441,142.971996307373,0.0,0.0,0.0,1.79999995231628,-0.00136178592219949,0.0,0.0277777779847383,0.760079681873322,-0.0231314580887556,1.13807117938995,0.430946290493011,0.0629940778017044,0.173213079571724,0.0,198.113418579102,0.028698293492198,0.0,0.0,0.377964466810226,-79.6290283203125,2.95526051521301,0.0,0.0,-20.4382591247559,0.324440598487854,2.30930733680725,2.04138422012329,0.0,4.0,1.30749583244324,4.58302450180054,0.0,4.60770845413208,0.0,0.681525647640228,40.3881988525391,0.666666686534882,0.0,0.0,0.0,0.180951297283173,0.59917026758194,58.0,0.167722433805466,52.2329330444336,2.56632423400879,0.0,0.0,0.125988155603409,20.994327545166,0.569053709506989,0.0,0.0,3.47838234901428,0.0833333358168602,0.0,-0.228723496198654,1.55406677722931,0.16666667163372,88.0199966430664,1.0,-0.0587061084806919,0.0,0.0,0.120973698794842,36.462,0.406333029270172,0.0,23.4255065917969,34.9701538085938,11.9034748077393,0.0,0.0,7.0,0.0,-0.178569987416267,17.8069496154785,23.0271263122559,12.0,6.19980067284587e-10,1.89999997615814,14.8069496154785,6.125,0.0,11.9985628128052,5.90347480773926,2.52,6.0,0.577350258827209,0.525152504444122,0.0,1.8,0.887745141983032,0.0,3.3650438785553,0.0,3.30192732810974,0.0,2.30453038215637,5.65685415267944,0.0,0.443036764860153,0.0,1.4267463684082,6.0,0.0,9.84656238555908,2.0,1.30473780632019,0.0,-48.0814552307129,0.0,0.333333343267441,139.932357788086,150.031967163086,0.0,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,31.3779335021973,48.5800399780273,0.682030975818634,3.66421484947205,15.6889667510986,0.333333343267441,6.0,1.20478093624115,0.0,4.81199979782104,0.0539949238300323,0.0,48.0649261474609,197.000045776367,0.0,0.0,1.28159999847412,0.0,0.0,2.65272426605225,-32.0996284484863,0.0,2.0,0.0,-8.02490711212158,1.182000041008,0.0,0.0,0.0,0.3345066010952,1.991,6.0,1.03587605160271e-09,-0.111502200365067,5.7480001449585,0.0,1.33333337306976,0.515426516532898,2.22222232818604,-0.1672533005476,1.0,100.013996124268,0.0,0.0,2.0,3.0,0.111502200365067,0.0,0.0,0.0,0.0,0.0,0.19257090985775,0.0,0.128606349229813,4.0,197.000045776367,0.0643031746149063,0.0,0.0,0.0714285746216774,-131.564300537109,1.0059289932251,0.0,0.0,-32.8910751342773,0.25,0.520821630954742,0.78453528881073,0.00510204071179032,0.0,0.142857149243355,1.64249861240387,46.9842834472656,2.32019710540771,0.0,0.0,12.4054002761841,0.5,0.0,0.0,0.0,0.5,0.0,24.0,0.246400237083435,11.4634294509888,1.53566193580627,0.0,0.0,0.0,7.6557240486145,0.807429075241089,0.0,0.0,3.82786202430725,0.0,0.0,-0.539232552051544,2.15150594711304,0.0,5.03999996185303,0.807429075241089,-0.134808138012886,0.0,2.0,0.357081592082977,11.458,0.802808225154877,0.0,12.0081768035889,19.0020332336426,7.32714033126831,0.0,0.0,4.0,0.0,-0.190124750137329,11.3312282562256,11.8549556732178,6.0,2.40343656088271e-09,1.24000000953674,10.0081768035889,6.0,0.0,11.9978256225586,0.0,2.22222222222222,0.0,0.666666686534882,0.666666686534882,0.0,3.0,18.4289093017578,0.0,2.48803377151489,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.338133037090302,0.0,0.0,2.0,0.0,3.52497816085815,0.0,0.0,0.19257090985775,-150.015762329102,0.0,0.0,162.942230224609,46.9842834472656,0.0,0.0
+InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,1.09547412395477,750.871520996094,41.4824752807617,0.417820453643799,11.4028367996216,18.9590225219727,0.466666668653488,15.0,58.4137687683105,0.0,37.8566246032715,2.29137563705444,0.0,84.113395690918,552.717651367188,0.0,3.15134692192078,4.16400003433228,0.0,0.0,3.79320883750916,-127.355567932129,26.3,1.0,3.1732976436615,-14.1792707443237,6.89799976348877,0.0,0.0,7.0,0.283362030982971,6.0811,22.0416660308838,0.109928302466869,-0.17776820063591,61.661376953125,0.0,3.59375286102295,0.900874674320221,10.87109375,0.0595415756106377,1.97008371353149,296.239992141724,0.0,0.0,5.0,8.79238796234131,-0.0149074355140328,0.5,0.0441941730678082,5.07159423828125,-0.0144465304911137,5.3940372467041,0.787759959697723,0.158098042011261,1.19274246692657,0.0,133.612228393555,0.0301159787923098,2.0,1.0,1.62271893024445,-202.301452636719,8.75565433502197,2.0,0.176776692271233,-22.5234527587891,0.205830737948418,7.28530263900757,4.04724597930908,0.225261896848679,0.0,4.46549701690674,17.3388957977295,76.8159637451172,14.8073215484619,2.0915675163269,2.9908652305603,105.91429901123,0.875,7.0,26.2999992370605,11.431601524353,0.170805588364601,1.62169170379639,569.0,0.212558269500732,312.19921875,9.13233184814453,0.0,6.3576922416687,1.20536088943481,472.698883056641,0.212240010499954,0.0,0.37843519449234,11.935341835022,0.0589255653321743,0.0,-0.321351289749146,1.40789306163788,0.218443363904953,2584.02001953125,0.877979576587677,-0.035777997225523,0.0,9.0,0.258701413869858,102.759,0.509471774101257,4.0,25.5489387512207,15.9959259033203,24.9962768554688,0.291666666666667,0.0,31.0,0.0,-0.311738401651382,33.7707443237305,3.11849117279053,56.0,1.6277437210083,3.66000008583069,31.6641845703125,22.0416666666667,0.0,11.8900003433228,27.9962768554688,10.87109375,6.0,2.38962864875793,0.4806008040905,0.0,8.79238754325259,1.25158405303955,3.0,10.5079345703125,0.0,10.9012756347656,0.20412415266037,7.01395225524902,12.6900701522827,0.367851138114929,0.273327350616455,6.0,5.15379476547241,10.0,2.0,133.3837890625,0.0,3.14590311050415,0.122020430862904,362.309173583984,7.0,2.64973950386047,953.172973632812,495.921417236328,0.0,1.0
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,1.64876699447632,514.08935546875,54.1791763305664,0.496287822723389,11.5337781906128,24.574161529541,0.454545468091965,6.0,43.8413848876953,0.0,21.8641395568848,1.16005635261536,0.0,93.322265625,435.014801025391,0.0,1.74711382389069,1.97979998588562,12.0,4.0,4.86094284057617,-126.356201171875,40.46,0.0,2.00142669677734,-16.2684001922607,4.05200004577637,2.0,0.0,2.0,0.112795472145081,4.8286,16.3718814849854,0.093001700937748,-0.0354328788816929,46.6198616027832,0.0,2.7227041721344,0.878959596157074,7.85204076766968,-0.0208534728735685,5.00828838348389,248.195993423462,0.090909093618393,0.0,2.0,4.25,-0.00503200432285666,0.0,0.0555555559694767,4.2030177116394,-0.00484115490689874,5.70888519287109,0.690951824188232,0.0526229776442051,0.935532927513123,0.0,169.826599121094,0.0447197295725346,2.0,0.0,0.492514550685883,-229.941329956055,6.96126842498779,2.0,0.0,-29.6050148010254,0.266177982091904,4.75796175003052,2.75595688819885,0.090175561606884,8.0,3.50291633605957,3.9196081161499,114.500183105469,13.9811811447144,0.200000002980232,2.50871586799622,91.2618026733398,0.833333313465118,4.0,40.4599990844727,4.84388399124146,0.160849094390869,1.6406888961792,340.0,0.282409459352493,208.644439697266,9.9249505996704,0.0,3.15561699867249,0.743891835212708,282.499786376953,0.309048175811768,0.0,0.425686538219452,13.503870010376,0.16666667163372,0.0,-0.418444156646729,1.26444602012634,0.262891709804535,1301.02001953125,0.791634082794189,-0.053874809294939,0.0,6.0,0.108995750546455,83.6096,0.406282842159271,2.0,21.5489387512207,15.9959239959717,21.6641845703125,0.19047619047619,0.0,30.0,0.0,-0.361398875713348,29.3283672332764,9.70297145843506,40.0,1.30027365684509,3.22000002861023,31.3283672332764,16.3718820861678,0.0,11.8500003814697,28.6641845703125,7.85204081632653,10.0,1.18284916877747,0.361875385046005,0.0,4.25,3.4302122592926,2.0,8.18410968780518,0.0,12.1977014541626,0.0,6.82477712631226,21.1690063476562,0.191638320684433,0.197119042277336,2.0,5.39936637878418,16.0,0.0,93.3886108398438,0.0,4.36243915557861,0.208365887403488,209.861770629883,4.0,2.51379179954529,744.030700683594,379.688385009766,0.0,0.0
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.181443691253662,124.661445617676,66.3942108154297,0.322845190763474,10.3602609634399,15.9458065032959,0.400000005960464,2.0,7.9183087348938,0.0,7.4136209487915,1.25095081329346,2.0,95.2106399536133,215.823165893555,0.0,1.79763448238373,1.4213000535965,0.0,0.0,4.66787052154541,-123.905639648438,46.53,1.0,1.4119508266449,-18.1691455841064,0.917999982833862,1.0,0.0,2.0,0.499897450208664,1.1582,9.09090900421143,0.0879806354641914,-0.27748766541481,19.7463798522949,0.0,2.43893313407898,0.662602543830872,3.1640625,0.224535048007965,6.33538293838501,214.410994529724,0.25,0.0294627826660872,3.0,1.60000002384186,-0.34016889333725,1.0,0.0756222903728485,4.13089609146118,0.0751860663294792,4.53416681289673,0.265974193811417,0.106373578310013,0.346134632825851,0.0,264.361633300781,0.0442750826478004,3.0,1.0,0.690595030784607,-344.036071777344,3.85575366020203,3.0,0.0,-50.4484024047852,0.279274672269821,3.30191802978516,2.07829856872559,0.193225711584091,0.0,1.99519336223602,2.0200936794281,144.329879760742,5.27733850479126,0.0,1.4388974905014,41.2304000854492,0.666666686534882,1.0,46.5299987792969,0.0,0.2411278039217,0.41897264122963,82.0,0.138652786612511,34.499568939209,2.73473644256592,0.0,0.0,0.149182513356209,44.8971977233887,0.734025835990906,0.078567422926426,0.0609925277531147,5.74293041229248,0.281063169240952,0.0,-0.955249667167664,1.31086313724518,0.462506860494614,86.0599975585938,0.599254012107849,-0.140074908733368,0.0,0.0,0.313847154378891,40.4718,0.527258396148682,0.0,36.4616661071777,34.9710578918457,18.1835803985596,0.0909090909090909,0.0,15.0,0.0,-0.363484412431717,34.3970108032227,7.27738475799561,14.0,0.464303612709045,1.35000002384186,34.5669479370117,9.09090909090909,0.0,11.9985771179199,46.0954704284668,3.1640625,1.0,1.10829901695251,0.460759550333023,0.0,1.6,2.09294772148132,0.0,4.8707537651062,0.0,0.0,0.0,3.67512702941895,0.0,0.389911323785782,0.393815666437149,0.0,3.11997675895691,5.0,3.0,15.8345623016357,3.0,1.42437958717346,0.400745958089828,-168.570205688477,1.0,0.507867813110352,468.697509765625,95.7914123535156,1.0,1.0
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.446383982896805,170.10563659668,32.6331253051758,0.314388871192932,8.73950672149658,11.7578592300415,0.428571432828903,6.0,13.3002195358276,0.0,11.3216562271118,0.417923778295517,0.0,52.3722953796387,317.482604980469,0.0,0.42943599820137,1.07280004024506,6.0,1.0,3.29201984405518,-41.095157623291,49.74,1.0,0.397046655416489,-7.54879570007324,0.777999997138977,0.0,0.0,0.0,0.184992045164108,1.44,10.0833330154419,0.125465631484985,-0.0959643051028252,23.2183437347412,0.0,1.70677959918976,0.770447015762329,4.88888883590698,0.0642026141285896,1.0,156.099996566772,0.25,0.0,1.0,2.77777767181396,-0.0894711911678314,0.0,0.0320750139653683,2.14343500137329,0.0298760123550892,2.48146510124207,0.599492847919464,0.0160375069826841,0.470406204462051,0.0,144.829132080078,0.0325149111449718,4.0,2.0,0.228976875543594,-113.643600463867,3.41820240020752,4.0,0.0,-20.87526512146,0.347589910030365,2.27643442153931,1.30353677272797,0.0356269292533398,5.0,1.43712949752808,1.15089988708496,44.1317367553711,7.59923887252808,0.0,0.804643392562866,49.0309982299805,0.75,3.0,49.7400016784668,1.05421149730682,0.325604110956192,0.461761653423309,127.0,0.277249395847321,78.3926391601562,5.34225845336914,0.0,0.81649661064148,0.155487105250359,61.512638092041,0.400507181882858,0.0,0.0712520033121109,4.2518105506897,0.102062076330185,0.0,-0.31426739692688,1.18508124351501,0.0589255653321743,268.040008544922,0.877959132194519,-0.0577279776334763,0.0,0.0,0.255537241697311,44.3305,0.517279624938965,0.0,14.2689142227173,15.9959211349487,13.5779161453247,0.25,1.0,15.0,0.0,-0.272786885499954,16.9375801086426,14.7494602203369,20.0,0.9534432888031,1.89999997615814,17.7124824523926,10.0833333333333,1.0,11.8500003814697,13.4354858398438,4.88888888888889,5.0,0.594819009304047,0.353412747383118,1.0,2.77777777777778,0.552949786186218,0.0,4.64273881912231,0.0,6.08364343643188,0.0,3.93491888046265,4.74510288238525,0.232307806611061,0.171535179018974,1.0,2.49635076522827,11.0,2.0,27.5390758514404,0.0,1.67180705070496,0.122040882706642,71.9560699462891,3.0,0.749133408069611,283.749237060547,216.785202026367,0.0,0.0
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,1.32471287250519,373.369964599609,40.327449798584,0.396227210760117,10.0765161514282,21.5820255279541,0.444444447755814,0.0,36.7795104980469,0.0,16.1713123321533,1.2087961435318,0.0,67.9008331298828,438.131713867188,0.0,1.19862878322601,0.915000021457672,12.0,6.0,5.93190622329712,-72.870735168457,52.04,0.0,1.42745113372803,-9.13386535644531,1.18599998950958,0.0,0.0,2.0,0.0316393189132214,3.1348,12.4567470550537,0.0386319272220135,-0.0131299579516053,37.5086898803711,0.0,3.11453151702881,0.761363327503204,5.10416650772095,0.00250134104862809,5.26933193206787,196.167995452881,0.0,0.0,0.0,2.83111119270325,-0.00530712259933352,0.0,0.0481125228106976,3.48781371116638,4.7607423766749e-05,4.9586329460144,0.714006304740906,0.0999465584754944,0.766266882419586,0.0,139.352828979492,0.0442927740514278,2.0,0.0,0.622008442878723,-149.55256652832,5.30341815948486,2.0,0.0,-18.7454242706299,0.281612873077393,4.14273452758789,2.41394257545471,0.124002821743488,6.0,2.87293410301208,0.837225019931793,49.1266555786133,14.8366584777832,0.142857149243355,1.71052324771881,75.1350021362305,0.800000011920929,1.0,52.0400009155273,3.06523776054382,0.115643985569477,1.18796277046204,230.0,0.349000126123428,169.519882202148,11.8495473861694,0.0,3.78969693183899,0.627955734729767,181.927642822266,0.285993725061417,0.0,0.329027146100998,10.5160217285156,0.136082768440247,0.0,-0.306926608085632,1.59531855583191,0.350732952356339,849.02001953125,0.899177372455597,-0.0384712219238281,0.0,0.0,0.109306521713734,70.1768,0.612129628658295,0.0,16.7199764251709,14.0040884017944,17.3323707580566,0.0588235294117647,0.0,24.0,0.0,-0.303225100040436,24.6647415161133,8.4849500656128,32.0,0.573168694972992,2.77999997138977,24.9971122741699,12.4567474048443,0.0,11.8500003814697,16.3323707580566,5.10416666666667,8.0,1.27614235877991,0.586961627006531,0.0,2.83111111111111,1.79079723358154,0.0,7.05539989471436,2.0,5.46963167190552,0.0,5.94414329528809,15.0080585479736,0.416666656732559,0.162701234221458,2.0,4.03467750549316,14.0,2.0,68.0111618041992,0.0,3.39886808395386,0.100822597742081,208.552703857422,1.0,2.18593811988831,522.922546386719,347.905548095703,0.0,0.0
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,1.18882620334625,,,,8.9415111541748,,0.5,2.0,,0.0,15.6508626937866,0.610212504863739,0.0,,,0.0,0.813741445541382,0.678300023078918,11.0,5.0,3.38606548309326,,84.74,0.0,0.76761931180954,,2.51799988746643,0.0,0.0,4.0,0.378622680902481,2.7848,12.4567470550537,,-0.181241571903229,29.3071365356445,0.0,2.56341147422791,,5.10416650772095,-0.102529749274254,3.95055055618286,210.127995491028,0.5,0.0340206921100616,0.0,3.02972650527954,0.265766769647598,0.666666686534882,0.0466586165130138,3.68636012077332,-0.218448951840401,4.55300283432007,,0.071328766644001,,0.0,,,4.0,2.0,0.457096874713898,,4.62946462631226,3.0,0.0,,,3.36930751800537,,0.0205692183226347,3.0,1.97442638874054,0.46009087562561,,,0.25,1.382115483284,15.9699001312256,1.0,2.0,84.7399978637695,1.53261888027191,,0.705025732517242,212.0,,,,0.0,3.41278743743896,0.401874363422394,,,0.117851130664349,0.175146132707596,,0.20412415266037,0.0,,,0.446958005428314,436.059997558594,,,0.0,0.0,0.277969419956207,58.03,,0.0,19.4033718109131,16.0169334411621,19.6020431518555,0.117647058823529,0.0,21.0,0.5,-0.331199526786804,28.5116806030273,,25.0,,1.89999997615814,25.3171653747559,12.4567474048443,0.400000005960464,11.9989995956421,22.1558494567871,5.10416666666667,0.0,1.41068363189697,,0.0,3.02972651605232,,6.0,7.25475883483887,0.0,0.965489387512207,0.0,5.33819723129272,6.12046384811401,0.25,,2.0,4.48048782348633,14.0,2.0,,0.0,3.06155180931091,,,2.0,2.23499155044556,,,2.0,0.0
+InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,2.50132727622986,1436.80163574219,55.1338005065918,0.474941611289978,10.7377500534058,22.4084987640381,0.5,14.0,75.4623184204102,0.0,45.7198295593262,3.41617727279663,3.0,86.043571472168,506.062255859375,0.0,4.41437005996704,0.440600007772446,0.0,0.0,4.9506516456604,-252.229644775391,106.73,2.0,4.11309099197388,-20.5286808013916,0.513999998569489,2.0,0.0,8.0,1.01156651973724,1.1109,25.2622222900391,0.13037183880806,-0.495826661586761,65.6781692504883,0.0,8.18569850921631,0.842972218990326,10.0799999237061,-0.0725586116313934,5.91002893447876,378.230990409851,1.04591155052185,0.127240225672722,4.0,5.25777769088745,-0.0712261125445366,2.60954189300537,0.225366085767746,12.3069381713867,0.242607608437538,14.1611413955688,0.781342923641205,0.301487296819687,2.29044246673584,0.0,137.164260864258,0.0357219651341438,7.0,2.0,1.71761679649353,-402.085784912109,9.88547706604004,7.0,0.144078254699707,-32.7252998352051,0.131751582026482,8.20239734649658,3.65487933158875,0.592445373535156,0.0,5.98341417312622,0.19412836432457,121.240844726562,17.2862491607666,2.13618779182434,3.81712508201599,106.569602966309,1.0,10.0,105.529998779297,5.05275774002075,0.102167271077633,2.01912689208984,634.0,0.243646562099457,307.465606689453,11.3777294158936,0.0,7.52207231521606,1.18251872062683,901.310119628906,0.218657091259956,0.19245009124279,0.788366436958313,14.056921005249,0.383276641368866,0.0,-0.640975296497345,1.45953667163849,0.594116032123566,3157.080078125,0.80672687292099,-0.0521682426333427,0.531329274177551,5.0,0.299705773591995,104.7925,0.537843346595764,4.0,34.7812728881836,16.0016689300537,33.8194770812988,0.333333333333333,1.0,50.0,0.0,-0.41000309586525,52.1950569152832,2.8065972328186,62.0,2.25363993644714,2.89000010490417,60.7914581298828,25.2622222222222,0.0,11.9961462020874,57.5659294128418,10.08,2.0,3.27943897247314,0.446751713752747,0.0,5.25777777777778,0.115668825805187,4.0,12.9311943054199,0.0,4.49389934539795,0.333333343267441,10.9856805801392,11.9873542785645,2.00703620910645,0.211432754993439,6.0,7.80118894577026,5.0,8.0,186.464447021484,0.0,4.67315101623535,0.193273141980171,352.974548339844,10.0,3.21163606643677,1838.88745117188,490.138824462891,2.0,3.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.272165536880493,191.733901977539,27.6124401092529,0.438073962926865,13.0387535095215,9.89863204956055,0.428571432828903,12.0,26.0082626342773,1.0,21.1248989105225,1.55616307258606,0.0,96.3971557617188,471.443511962891,0.0,1.85827910900116,3.16650009155273,0.0,0.0,6.17049980163574,-68.5805969238281,60.63,1.0,1.70772552490234,-8.38236331939697,2.74499988555908,0.0,0.0,5.0,0.125866040587425,3.0988,12.0,0.0815628245472908,-0.0807284787297249,32.4951019287109,0.0,1.40652620792389,0.84084701538086,6.50887584686279,0.0329166315495968,0.333333343267441,209.681999206543,0.0,0.0,2.0,5.32544374465942,-0.0232883598655462,0.0,0.0,1.65096294879913,-0.0205881763249636,1.36094164848328,0.569517850875854,0.0,0.405176639556885,0.0,203.708755493164,0.0209180228412151,3.0,0.0,0.730686962604523,-144.926147460938,5.6350998878479,3.0,0.0,-17.7138080596924,0.370579421520233,4.38782167434692,2.08697700500488,0.167705103754997,0.0,3.27570009231567,10.0267219543457,1.76714587211609,11.0603075027466,0.516459047794342,2.03264260292053,62.7835998535156,0.75,6.0,60.6300010681152,3.06562209129333,0.136465519666672,1.07721483707428,120.0,0.297309875488281,127.531181335449,8.07122135162354,0.0,1.81712055206299,0.389019966125488,90.7305297851562,0.430482149124146,0.0,0.252089321613312,4.68413829803467,0.0,0.0,-0.306261360645294,1.55384659767151,0.0,493.040008544922,0.996265649795532,-0.0374332405626774,0.0,3.0,0.104249462485313,62.97,0.577628672122955,3.0,32.3282470703125,34.9693794250488,18.4596481323242,0.545454545454545,1.0,13.0,0.0,-0.263689130544662,29.260311126709,0.654867887496948,26.0,0.902109920978546,1.89999997615814,30.0654010772705,12.0,0.0,11.9985437393188,21.4668483734131,6.50887573964497,1.0,0.810617208480835,0.538143992424011,0.0,5.32544378698225,0.459207236766815,0.0,4.52505731582642,0.0,0.94494080543518,0.0,3.05285143852234,2.48111128807068,0.117851130664349,0.188690677285194,2.0,1.92534029483795,3.0,1.0,52.2641181945801,1.0,0.897568464279175,0.00373437441885471,65.7931671142578,6.0,0.40824830532074,336.660064697266,269.501922607422,0.0,0.0
+InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.731604814529419,336.842742919922,43.9713821411133,0.399638086557388,8.73015022277832,15.8550691604614,0.5,9.0,24.8514175415039,0.0,18.1076908111572,0.470425963401794,0.0,75.5928039550781,431.188720703125,0.0,0.456942588090897,-0.993900001049042,6.0,1.0,3.15974450111389,-73.7931213378906,62.63,2.0,0.395342200994492,-13.977165222168,-0.542999982833862,0.0,0.0,1.0,0.266263484954834,1.6577,13.0666666030884,0.09768096357584,-0.103478603065014,31.1723098754883,0.0,1.513019323349,0.77712881565094,7.30246925354004,0.0247149765491486,1.0,194.128995895386,0.142857149243355,0.0,1.0,5.03999996185303,-0.0802186280488968,0.0,0.0248451996594667,1.67341959476471,0.0280497316271067,1.74270904064178,0.69411438703537,0.0124225998297334,0.677589178085327,0.0,152.061660766602,0.0318938866257668,5.0,2.0,0.296923458576202,-148.441436767578,4.71410799026489,5.0,0.0,-28.1163139343262,0.300791144371033,3.23133563995361,2.01887083053589,0.0240562614053488,4.0,2.00845623016357,0.987837195396423,65.9307022094727,10.522424697876,0.0,1.18130207061768,58.0390014648438,1.0,6.0,62.6300010681152,1.38399720191956,0.168137207627296,0.678420424461365,231.0,0.28284153342247,171.534896850586,7.47571325302124,0.0,0.365148365497589,0.331809222698212,167.451065063477,0.305885583162308,0.0,0.181962057948112,7.88186264038086,0.102062076330185,0.0,-0.298603177070618,1.48019623756409,0.0589255653321743,574.049987792969,0.867374539375305,-0.056558471173048,0.0,4.0,0.173576682806015,56.2265,0.57372111082077,3.0,17.6289024353027,16.0168743133545,16.9102878570557,0.4,1.0,17.0,0.125,-0.293706744909286,20.0485763549805,11.7785110473633,28.0,1.02784049510956,2.00999999046326,19.3252010345459,13.0666666666667,0.755928933620453,11.9989995956421,15.0482978820801,7.30246913580247,3.0,0.6910440325737,0.506837069988251,1.0,5.04,0.571070373058319,2.0,5.81969785690308,0.0,7.29830408096313,0.0,4.50788068771362,6.55071020126343,0.117851130664349,0.191863656044006,1.0,2.93131685256958,8.0,3.0,50.8865242004395,0.0,2.04615592956543,0.132625475525856,192.996078491211,6.0,1.13496792316437,485.2841796875,345.057739257812,1.0,0.0
+InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,2.00903558731079,,,,8.72112941741943,,0.5,2.0,,0.0,29.4133129119873,0.923427939414978,1.0,,,0.482744693756104,1.1531366109848,-0.440600007772446,5.0,2.0,3.35176467895508,,114.53,1.0,1.04165661334991,,1.02499997615814,0.0,0.0,7.0,0.909408450126648,1.2879,17.8111991882324,,-0.510808706283569,42.7606887817383,0.0,3.15342998504639,,8.39273357391357,-0.192745238542557,1.55034387111664,308.164993286133,0.550321221351624,0.071288488805294,1.0,4.9886622428894,0.475537300109863,1.44948661327362,0.138733416795731,4.24204921722412,-0.177909776568413,4.77639818191528,,0.113020822405815,,0.0,,,7.0,3.0,0.541957318782806,,7.1808762550354,6.0,0.0,,,5.17853832244873,,0.0205692183226347,2.0,3.53724527359009,0.19412836432457,,,0.0,2.40542578697205,57.0368995666504,1.0,5.0,,0.0,,1.44998145103455,531.0,,,,0.0,0.0,0.729140222072601,,,0.214076176285744,0.441610813140869,,0.485744595527649,0.0,,,0.586881160736084,1175.09997558594,,,0.408528983592987,0.0,0.360451966524124,75.8811,,6.0,29.0867671966553,16.0171546936035,29.9548606872559,0.2,2.0,29.0,0.0,-0.37812203168869,41.6938323974609,,39.0,,1.78999996185303,35.807933807373,17.8112,1.02598559856415,11.9989995956421,30.2314853668213,8.39273356401384,0.0,1.51474142074585,,1.0,4.98866213151927,,4.0,10.0750560760498,0.0,8.43766212463379,0.0,8.00765419006348,8.80964183807373,0.284517794847488,,0.0,6.3950834274292,14.0,6.0,,0.0,4.59691095352173,,,5.0,3.01796126365662,,,3.0,2.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.144337564706802,95.7862167358398,22.0380363464355,0.345179170370102,8.29837989807129,11.8808212280273,0.400000005960464,2.0,8.01295471191406,0.0,8.74565601348877,0.179152488708496,0.0,55.8944244384766,356.748992919922,0.0,0.174792468547821,1.91530001163483,6.0,1.0,5.47908926010132,-26.7599697113037,0.0,1.0,0.119434997439384,-3.62357592582703,2.93700003623962,0.0,0.0,0.0,0.0,2.3296,6.125,1.92086971328997e-10,0.0,19.4143447875977,0.0,0.492799282073975,0.864949405193329,3.11111116409302,0.0,0.0,96.0879974365234,0.0,0.0,0.0,1.79999995231628,0.0,0.0,0.0320750139653683,0.594861328601837,0.0,0.492799282073975,0.560819566249847,0.0185185186564922,0.268497496843338,0.0,156.677185058594,0.0333030298352242,0.0,0.0,0.096225045621395,-75.0106353759766,2.60760712623596,0.0,0.0,-10.1572141647339,0.20497927069664,1.6148077249527,1.83062148094177,0.0,5.0,1.03527474403381,3.66837406158447,0.0,6.20779895782471,0.0,0.589121699333191,39.8829002380371,0.666666686534882,1.0,0.0,2.00414514541626,0.130218967795372,0.335167527198792,60.0,0.278832048177719,71.3754119873047,4.37717723846436,0.0,0.5,0.0823979601264,34.1716346740723,0.439180463552475,0.0,0.0261891391128302,4.23847103118896,0.102062076330185,0.0,-0.210261672735214,1.37121951580048,0.0721687823534012,200.0,1.0,-0.0284716002643108,0.0,2.0,0.0922131165862083,36.533,0.523338437080383,0.0,8.0,12.1500825881958,8.0,0.125,0.0,7.0,0.0,-0.207942187786102,9.0,4.93143606185913,16.0,1.1924372600447e-09,2.33999991416931,7.0,6.125,0.0,11.8500003814697,3.0,3.11111111111111,6.0,0.20412415266037,0.502701938152313,0.0,1.8,1.80908608436584,0.0,2.91228413581848,0.0,7.73231601715088,0.0,2.30209517478943,3.96540641784668,0.0,0.294890582561493,0.0,1.59538793563843,8.0,0.0,14.2207536697388,0.0,1.10517168045044,0.0,43.3946228027344,1.0,0.348461717367172,170.796859741211,200.071807861328,0.0,0.0
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,249.643035888672,30.59059715271,0.319756984710693,9.4222526550293,17.5558032989502,0.5,8.0,13.9767255783081,0.0,17.3784847259521,0.212132036685944,0.0,48.7625007629395,424.677978515625,0.0,0.287132024765015,1.03400003910065,0.0,0.0,5.28474187850952,-36.3719215393066,63.19,0.0,0.150000005960464,-5.79280757904053,1.17799997329712,0.0,0.0,4.0,0.146802678704262,0.9016,8.0,0.0580417737364769,-0.115468233823776,21.9015159606934,0.0,0.40824830532074,0.614478528499603,5.14285707473755,0.0761703252792358,0.0,120.135999679565,0.0,0.0,1.0,5.0,-0.0414497964084148,0.0,0.0,0.55258584022522,0.00137381989043206,0.288675129413605,0.753102779388428,0.0,0.561738967895508,0.0,109.723854064941,0.0395035184919834,3.0,0.0,0.150000005960464,-81.8429641723633,3.22842192649841,3.0,0.0,-13.0347948074341,0.35941955447197,1.75188529491425,2.07048678398132,0.0,0.0,0.94230729341507,1.06915605068207,19.7331295013428,7.70167589187622,0.16666667163372,0.663318455219269,37.1855010986328,1.0,3.0,63.189998626709,1.78885436058044,0.177689522504807,0.111803397536278,61.0,0.254841774702072,148.738723754883,5.18417024612427,0.0,0.666666686534882,0.0559016987681389,110.944137573242,0.24689719080925,0.0,0.0,7.80199384689331,0.0,1.0,-0.184160470962524,1.16101539134979,0.0,305.029998779297,0.95559710264206,-0.0293304901570082,0.0,2.0,0.132672294974327,40.6387,0.552956283092499,2.0,14.847728729248,31.9720706939697,9.33452606201172,0.428571428571429,0.0,6.0,0.5,-0.268818497657776,11.9192867279053,2.2759428024292,20.0,0.447018951177597,1.67999994754791,9.67194080352783,8.0,0.0,11.8900003433228,8.67194080352783,5.14285714285714,0.0,0.288675129413605,0.288302063941956,1.0,5.0,2.64316940307617,0.0,2.68252205848694,0.0,0.25,0.0,1.56294882297516,1.0,0.0,0.268835872411728,2.0,1.12993609905243,3.0,2.0,26.4765930175781,0.0,0.288675129413605,0.0444028712809086,224.963394165039,3.0,0.144337564706802,331.485992431641,334.687255859375,0.0,0.0
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,144.23014831543,39.1409683227539,0.382799863815308,7.07575511932373,11.6320552825928,0.5,8.0,5.93672037124634,0.0,9.27044868469238,0.224272325634956,0.0,35.537914276123,192.974487304688,0.0,0.167673379182816,0.675700008869171,0.0,0.0,3.21643424034119,-31.0505828857422,76.75,0.0,0.0222663599997759,-7.93160963058472,0.273999989032745,1.0,0.0,2.0,0.157892808318138,0.4825,8.0,0.115040056407452,-0.112662121653557,14.8515510559082,0.0,1.13807117938995,0.67072719335556,3.9375,0.091437041759491,0.0,110.051998138428,0.25,0.0,1.0,2.8125,-0.0823924243450165,0.0,0.0,1.30473780632019,0.0246710982173681,0.333333343267441,0.572519600391388,0.0,0.500228226184845,0.0,123.254867553711,0.0403430350124836,5.0,1.0,0.120710678398609,-107.691612243652,2.10312223434448,5.0,0.0,-27.5089130401611,0.382809549570084,1.12101948261261,1.40113127231598,0.0158113874495029,0.0,0.642584085464478,0.456570476293564,95.3542251586914,4.61924743652344,0.0,0.246172472834587,27.1250991821289,1.0,3.0,76.75,1.0,0.267099261283875,0.0,43.0,0.186226531863213,47.5955276489258,2.68671751022339,0.0,0.333333343267441,0.0,41.585693359375,0.42748036980629,0.0,0.0,3.35385537147522,0.0,0.0,-0.373502910137177,1.22208654880524,0.0,140.050003051758,0.669286370277405,-0.095408171415329,0.0,2.0,0.253964155912399,28.5305,0.455180943012238,1.0,10.6289024353027,15.9982604980469,8.74410152435303,0.428571428571429,1.0,8.0,0.0,-0.355054020881653,10.5189418792725,13.4966535568237,15.0,0.531398475170135,1.24000000953674,10.2421007156372,8.0,1.0,11.9965486526489,7.15830421447754,3.9375,0.0,0.5,0.384105682373047,1.0,2.8125,1.04998886585236,0.0,2.8205931186676,0.0,0.0,0.0,1.99156379699707,0.5,0.16666667163372,0.303324580192566,1.0,1.23148417472839,6.0,3.0,12.5563869476318,0.0,0.0,0.330713599920273,41.8189735412598,3.0,0.0,251.921768188477,165.073837280273,0.0,0.0
+InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,2.58990573883057,624.147155761719,50.9040756225586,0.342800110578537,11.1036939620972,24.5477294921875,0.5,2.0,42.6987915039062,0.0,25.3321056365967,1.39629995822906,1.0,75.4042434692383,449.873809814453,0.0,1.65788507461548,-1.93340003490448,16.0,5.0,5.33178615570068,-115.775253295898,87.08,2.0,1.82573390007019,-14.3613195419312,-0.702000021934509,0.0,0.0,1.0,0.419694006443024,3.2366,14.9173555374146,0.0757553428411484,-0.197877764701843,42.4458961486816,0.0,3.28299021720886,0.847865998744965,6.40582704544067,-0.020996980369091,5.97347211837769,274.239995956421,0.0,0.0360843911767006,0.0,3.12244892120361,-0.0616745948791504,0.200000002980232,0.105281695723534,4.85782194137573,0.134021654725075,6.48925924301147,0.74603283405304,0.139730125665665,1.14545464515686,0.0,138.384246826172,0.0450507700443268,4.0,1.0,0.680281639099121,-212.474395751953,7.0481743812561,4.0,0.0,-26.3563461303711,0.227035135030746,5.27617645263672,2.29550957679749,0.120307885110378,6.0,3.78441429138184,3.73803567886353,95.0165634155273,15.0922918319702,0.16666667163372,2.54605293273926,86.4630966186523,1.0,3.0,84.1800003051758,2.20206022262573,0.0847240909934044,1.74097204208374,336.0,0.329109877347946,221.501266479492,11.6534605026245,0.0,2.72542452812195,1.09463274478912,340.091796875,0.253967136144638,0.096225045621395,0.647281646728516,13.3758220672607,0.343013048171997,2.0,-0.389939695596695,1.19483649730682,0.538794755935669,989.059997558594,0.825622618198395,-0.048369999974966,0.0,0.0,0.157524526119232,78.3442,0.485963463783264,0.0,28.7566547393799,31.97483253479,29.5572662353516,0.136363636363636,0.0,31.0,1.04004192352295,-0.361334502696991,37.3574066162109,0.310353755950928,35.0,1.14332175254822,2.33999991416931,37.6894989013672,14.9173553719008,0.0,11.9989995956421,34.6864929199219,6.40582726326743,8.0,1.30274939537048,0.366072982549667,0.0,3.12244897959184,1.25576114654541,0.0,8.68543243408203,0.0,4.0464882850647,0.0,7.43196821212769,12.4941129684448,0.386082768440247,0.152098134160042,2.0,6.147864818573,9.0,4.0,88.3756561279297,0.0,4.9868631362915,0.174377396702766,268.121856689453,3.0,3.53530144691467,836.62158203125,406.506134033203,2.0,1.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,176.852432250977,37.3982543945312,0.45146256685257,6.7711386680603,16.5535545349121,0.5,8.0,7.54077529907227,0.0,12.55006980896,0.157735019922256,0.0,29.3076210021973,262.998931884766,0.0,0.111535504460335,-0.736599981784821,0.0,0.0,3.08091640472412,-20.7065048217773,52.9,0.0,0.0604902915656567,-7.02930402755737,-0.625999987125397,1.0,0.0,2.0,0.147763907909393,-0.018,8.0,0.154055312275887,-0.063737653195858,17.5119304656982,0.0,0.492799282073975,0.49634775519371,5.14285707473755,0.0357097610831261,0.0,108.055997848511,0.16666667163372,0.0,0.0,5.0,-0.0688305199146271,0.0,0.0,0.348461717367172,0.0510735474526882,0.288675129413605,0.742280542850494,0.0,0.524438202381134,0.0,86.908821105957,0.0490879155695438,4.0,1.0,0.141421362757683,-61.403076171875,2.46224331855774,4.0,0.0,-20.8446998596191,0.560007393360138,1.54006576538086,1.24976098537445,0.0,0.0,0.779219269752502,0.542579531669617,74.2236785888672,5.23358535766602,0.0,0.340360075235367,29.2544002532959,1.0,4.0,52.9000015258789,1.04004192352295,0.296840280294418,0.131200969219208,63.0,0.205361276865005,84.4114685058594,3.17756295204163,0.0,0.0,0.0129099441692233,59.6386375427246,0.257719427347183,0.0,0.0,5.58223295211792,0.0,0.0,-0.182084694504738,1.6011027097702,0.0,233.039993286133,0.779897093772888,-0.0618128776550293,0.0,3.0,0.173539713025093,30.1278,0.549462497234344,3.0,10.2689142227173,16.0168704986572,8.5779161453247,0.571428571428571,1.0,6.0,0.0,-0.395675808191299,8.38411331176758,19.9354686737061,18.0,0.806261599063873,1.46000003814697,7.32864665985107,8.0,1.0,11.9989995956421,5.0517430305481,5.14285714285714,0.0,0.288675129413605,0.600177645683289,1.0,5.0,11.4654836654663,1.0,2.65564846992493,0.0,2.38110160827637,0.0,1.74740028381348,0.0,0.0,0.238796308636665,1.0,0.75670999288559,3.0,2.0,15.9761819839478,,0.492799282073975,0.220102906227112,163.404968261719,4.0,0.144337564706802,238.255508422852,250.31379699707,0.0,0.0
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.450523793697357,468.776031494141,36.573429107666,0.465908318758011,7.3252592086792,17.7294445037842,0.5,6.0,21.749870300293,0.0,31.4708976745605,0.899712860584259,0.0,25.3434257507324,332.13037109375,0.0,1.14263474941254,-0.545499980449677,0.0,0.0,3.62099266052246,-35.6992073059082,57.81,0.0,0.889906346797943,-7.47503614425659,-1.04700005054474,0.0,0.0,4.0,0.66655707359314,0.6574,10.0833330154419,0.162086069583893,-0.601608991622925,27.833101272583,0.0,2.53098368644714,0.682747960090637,4.296875,0.486336141824722,0.0,181.042997360229,0.0,0.0,0.0,2.25,-0.214201137423515,1.10520946979523,0.0456435456871986,3.33875107765198,-0.268513828516006,2.81245803833008,0.8389413356781,0.0306339431554079,1.1817479133606,0.0,63.888801574707,0.044694546610117,5.0,1.0,0.345816493034363,-89.9949188232422,4.14844751358032,5.0,0.0204226281493902,-18.8439826965332,0.268623769283295,2.95885109901428,2.39776659011841,0.0750375315546989,0.0,2.30001139640808,0.297570258378983,64.5498657226562,8.64042854309082,0.25,1.42065024375916,44.0197982788086,1.0,3.0,57.810001373291,1.78885436058044,0.276905447244644,0.755653738975525,110.0,0.17030631005764,132.011795043945,4.8421688079834,0.0,0.0,0.267437011003494,185.954193115234,0.161058694124222,0.0,0.145783588290215,7.03292036056519,0.102062076330185,0.0,-0.226870179176331,1.5094051361084,0.0510310381650925,544.059997558594,0.837274849414825,-0.0475042127072811,0.814325273036957,0.0,0.390082091093063,41.7967,0.636911451816559,4.0,21.1082782745361,30.973762512207,22.97389793396,0.25,1.0,17.0,0.0,-0.378437757492065,27.2957172393799,5.85997676849365,26.0,1.40049314498901,1.46000003814697,24.3644351959229,10.0833333333333,0.0,11.8999996185303,16.4278030395508,4.296875,0.0,0.946923434734344,0.406585335731506,0.0,2.25,0.183051079511642,0.0,4.69607067108154,0.0,3.30192732810974,0.144337564706802,4.20612525939941,0.0,0.27629292011261,0.27750551700592,2.0,2.62686228752136,5.0,5.0,46.6505699157715,0.0,1.65775752067566,0.162725180387497,268.902648925781,3.0,0.739198923110962,558.77099609375,332.791442871094,1.0,3.0
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,1.37520980834961,359.873291015625,31.051456451416,,10.134165763855,14.6717014312744,0.454545468091965,4.0,,0.0,13.9912424087524,0.644113481044769,0.0,35.1124649047852,357.782409667969,0.0,0.842595636844635,-0.180999994277954,10.0,4.0,3.41172909736633,-39.1398963928223,144.71,0.0,0.737662374973297,-6.69515705108643,2.51999998092651,1.0,0.0,2.0,0.490651518106461,2.7477,13.4320983886719,,-0.26998382806778,28.5887584686279,0.0,2.32489705085754,,6.25,-0.0687616541981697,2.52506470680237,248.178997039795,0.481411129236221,0.113077633082867,0.0,3.48444437980652,0.266496360301971,0.721124768257141,0.111281804740429,3.03617382049561,-0.261955767869949,3.48097133636475,0.789837837219238,0.113859154284,0.880432844161987,0.0,85.9029235839844,0.0358944348990917,6.0,2.0,0.35037836432457,-95.7560577392578,5.20305967330933,6.0,0.0,-16.3797550201416,0.339600324630737,3.64736795425415,,0.0239986199885607,3.0,2.49326467514038,0.0327610000967979,50.9634704589844,,0.0,1.73439431190491,25.4272003173828,0.833333313465118,4.0,144.710006713867,0.0,0.258689552545547,0.934232831001282,292.0,,131.960723876953,,0.0,0.0,0.554020643234253,147.096725463867,0.210162177681923,0.235702261328697,0.299924612045288,5.99699735641479,0.287457466125488,1.0,-0.234267950057983,,0.474854648113251,304.089996337891,0.875317454338074,-0.0400731973350048,0.0,0.0,0.277929544448853,63.3815,,0.0,27.6655807495117,31.9720726013184,24.6336917877197,0.222222222222222,0.0,20.0,1.65096366405487,-0.349673211574554,34.6294898986816,3.81054401397705,23.0,,1.35000002384186,28.6263103485107,13.4320987654321,0.458566069602966,11.9989995956421,28.0518188476562,6.25,0.0,1.03745746612549,,1.0,3.48444444444444,1.36675357818604,4.0,7.15861511230469,0.0,1.55034387111664,0.0,5.67093706130981,6.06319618225098,0.25,,0.0,4.38314771652222,17.0,4.0,,0.0,3.01582217216492,0.124682538211346,236.940032958984,4.0,2.28707909584045,455.629364013672,322.842956542969,2.0,0.0
+InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.840018510818481,393.205108642578,48.5217475891113,0.195390418171883,8.54283714294434,23.7667808532715,0.444444447755814,4.0,19.8576164245605,0.0,15.694483757019,0.292522490024567,0.0,55.4844398498535,314.415466308594,0.0,0.36137717962265,0.633899986743927,6.0,2.0,4.61833667755127,-75.2405242919922,65.34,0.0,0.321113467216492,-10.4360294342041,1.57599997520447,1.0,0.0,2.0,0.281137883663177,1.99,11.0769233703613,0.0107396468520164,-0.185910761356354,27.6455154418945,0.0,1.07524120807648,0.856859564781189,5.671875,0.053479727357626,0.965489387512207,168.110996246338,0.0,0.0,1.0,4.15224933624268,-0.00546349631622434,0.142857149243355,0.0277777779847383,1.62162148952484,-0.0180514510720968,1.81219387054443,0.687805414199829,0.0252291187644005,0.932709157466888,0.0,131.612838745117,0.0563764087855816,4.0,0.0,0.207276418805122,-178.475616455078,3.99487996101379,4.0,0.0,-24.7549667358398,0.255200922489166,2.43099689483643,1.55889058113098,0.0,4.0,1.42805981636047,0.401829212903976,107.157669067383,13.2439994812012,0.0,0.93787944316864,52.198299407959,0.800000011920929,4.0,65.3399963378906,1.50854408740997,0.162802949547768,0.553022265434265,171.0,0.403666198253632,122.239471435547,11.542872428894,0.0,0.57235711812973,0.230938643217087,165.764709472656,0.312194555997849,0.0,0.132687419652939,10.0194358825684,0.0833333358168602,1.0,-0.423356235027313,1.2005740404129,0.117851130664349,469.040008544922,0.745814740657806,-0.0587204545736313,0.0,2.0,0.232839614152908,51.5892,0.540949165821075,1.0,15.2689142227173,15.9982614517212,14.4948320388794,0.307692307692308,0.0,14.0,0.0,-0.357225894927979,18.7955665588379,2.73270511627197,25.0,0.1422358751297,2.00999999046326,15.4948320388794,11.0769230769231,0.0,11.9962682723999,13.4948320388794,5.671875,6.0,0.81649661064148,0.464234530925751,0.0,4.1522491349481,3.85724353790283,0.0,5.30497550964355,0.0,4.25141477584839,0.0,3.46798777580261,6.74402570724487,0.0,0.117705427110195,1.0,2.83077645301819,11.0,3.0,35.661018371582,0.0,2.06282901763916,0.254185259342194,158.347457885742,4.0,1.10268676280975,571.680725097656,289.960296630859,0.0,1.0
+InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,6.52989435195923,1526.39733886719,77.3124084472656,0.431078612804413,13.1398372650146,25.5600738525391,0.466666668653488,4.0,91.1371765136719,0.0,45.1034507751465,5.95402526855469,6.0,220.151031494141,674.353149414062,0.0,10.7455549240112,-1.69210004806519,0.0,0.0,4.6903076171875,-584.156982421875,93.06,0.0,15.4995212554932,-43.3669929504395,2.48300004005432,2.0,0.0,5.0,0.768288135528564,3.1069,23.7283954620361,0.0985744521021843,-0.299510478973389,74.576545715332,0.0,9.07065677642822,0.767590165138245,8.29369831085205,-0.148866072297096,10.2642030715942,408.279989242554,0.858639419078827,0.0867033451795578,3.0,3.22222232818604,0.0683135539293289,1.48225665092468,0.384256362915039,17.7277679443359,0.0495181567966938,28.1064052581787,0.68648236989975,0.926156997680664,1.82153809070587,0.0,262.718933105469,0.0305023100227118,6.0,2.0,2.25624179840088,-697.108276367188,12.3069734573364,6.0,0.214858189225197,-51.7523384094238,0.14790241420269,11.0787210464478,5.42526006698608,1.00078225135803,0.0,9.6403522491455,2.86320233345032,163.618530273438,18.4615249633789,0.360562384128571,8.25800037384033,114.62629699707,0.875,5.0,,6.27754020690918,0.0793351083993912,6.47380352020264,762.0,0.205667793750763,482.045562744141,11.2164297103882,0.0,5.5061936378479,4.84951257705688,1279.07775878906,0.313517659902573,0.142258897423744,3.65960550308228,21.4186172485352,0.605919063091278,0.0,-0.831899523735046,1.37419092655182,1.60370373725891,4192.06005859375,0.80474454164505,-0.0617590509355068,0.5,4.0,0.193178728222847,117.4836,0.511787056922913,8.0,36.6468124389648,16.0008125305176,38.6567344665527,0.138888888888889,0.0,71.0,0.0,-0.411722719669342,63.423755645752,1.61323153972626,68.0,1.81983470916748,3.66000008583069,78.5265960693359,23.7283950617284,0.0,11.9961252212524,81.5191421508789,8.29369797859691,5.0,3.29683494567871,0.431325316429138,0.0,3.22222222222222,1.58656978607178,9.0,14.7850160598755,0.0,10.9696893692017,0.278838753700256,13.5930318832397,25.1329002380371,1.59919655323029,0.293868482112885,3.0,12.3924255371094,6.0,6.0,220.339385986328,0.0,10.5872917175293,0.195255443453789,312.533843994141,5.0,8.17338466644287,2223.50561523438,575.252746582031,1.0,2.0
+InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,2.62289619445801,723.045227050781,49.1202201843262,0.495975136756897,11.1137247085571,23.7825145721436,0.5,7.0,62.4926414489746,0.0,26.9245548248291,1.84704899787903,1.0,113.277137756348,530.383056640625,0.0,2.30468845367432,1.87249994277954,12.0,4.0,4.24600172042847,-184.185684204102,49.36,1.0,2.7332706451416,-15.8542947769165,4.16200017929077,1.0,1.0,2.0,0.350529223680496,3.0621,17.8111991882324,0.0796421468257904,-0.145044833421707,52.275447845459,0.0,4.8323769569397,0.87985748052597,7.48611116409302,-0.139843344688416,4.67604637145996,288.216992378235,0.5,0.0,1.0,4.15879011154175,0.148508116602898,0.666666686534882,0.106586590409279,5.68255567550659,-0.01019536703825,7.62213659286499,0.710676968097687,0.147498190402985,1.15554225444794,0.0,181.035049438477,0.0380082726478577,2.0,1.0,1.1556156873703,-294.358276367188,8.07384872436523,3.0,0.102062076330185,-25.3377075195312,0.2025196403265,6.63018846511841,2.45245885848999,0.180415511131287,8.0,4.53993988037109,3.5062563419342,95.336326599121,18.8331108093262,0.5,3.20663666725159,96.1939010620117,1.0,4.0,46.5299987792969,3.04000782966614,0.179089859127998,2.37744426727295,463.0,0.34260293841362,278.247619628906,14.8807430267334,0.0,2.34095144271851,1.32212722301483,452.423400878906,0.289323061704636,0.0,0.8866206407547,14.8811807632446,0.234708055853844,0.0,-0.470431745052338,1.47285521030426,0.349584937095642,1703.03002929688,0.847637236118317,-0.0404937192797661,0.0,3.0,0.361901521682739,88.0655,0.591329634189606,3.0,25.3234062194824,16.0061473846436,26.3283672332764,0.16,0.0,37.0,0.0,-0.333473980426788,39.0991134643555,0.795919060707092,45.0,1.49990940093994,3.32999992370605,40.5414886474609,17.8112,0.0,11.9884157180786,31.9962768554688,7.48611111111111,9.0,2.14877486228943,0.385550409555435,0.0,4.15879017013232,0.337928086519241,3.0,10.4313611984253,0.0,16.3161487579346,0.20412415266037,8.50482082366943,20.8120422363281,0.888561725616455,0.130220592021942,2.0,6.37375259399414,7.0,2.0,136.064056396484,0.0,5.43456125259399,0.152362748980522,263.649322509766,4.0,3.42893862724304,1017.40350341797,444.684356689453,0.0,1.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.06531405448914,330.484771728516,55.3677215576172,0.326077342033386,10.9992933273315,25.5616207122803,0.5,0.0,31.2809371948242,1.0,14.078483581543,0.897750914096832,0.0,100.73112487793,435.201690673828,0.0,1.01845073699951,0.110399998724461,12.0,4.0,5.69485330581665,-106.152717590332,77.34,0.0,1.23275125026703,-15.225136756897,0.731000006198883,0.0,0.0,0.0,0.0403576269745827,3.0022,11.484375,0.0537110604345798,-0.0137823885306716,34.2215156555176,0.0,1.62954914569855,0.919285476207733,5.36507940292358,-0.00323288724757731,1.53261888027191,204.212997436523,0.0,0.0,0.0,3.5,-0.00263429433107376,0.0,0.0555555559694767,1.96420383453369,-0.016160037368536,2.76322031021118,0.613942861557007,0.100116394460201,0.646986782550812,0.0,197.200317382812,0.0500417314469814,3.0,0.0,0.600698351860046,-207.814117431641,5.44482946395874,3.0,0.0,-29.8060989379883,0.286995559930801,4.38706636428833,1.7698712348938,0.0,8.0,3.01163721084595,0.0121881598606706,75.6043930053711,14.3224172592163,0.0,2.02431726455688,75.4600982666016,1.0,2.0,77.3399963378906,0.0,0.117761731147766,1.59137761592865,240.0,0.367036581039429,160.19172668457,11.7832746505737,0.0,0.0,0.807720065116882,168.813629150391,0.386057108640671,0.0,0.476289659738541,13.0570306777954,0.16666667163372,0.0,-0.406835645437241,1.42128670215607,0.284517794847488,574.030029296875,0.851990044116974,-0.0583511069417,0.0,0.0,0.105317510664463,65.8318,0.595789313316345,0.0,21.847728729248,31.9720726013184,19.6719417572021,0.125,0.0,18.0,0.0,-0.30344232916832,28.3438816070557,10.777214050293,27.0,0.769272267818451,2.45000004768372,25.3438816070557,11.484375,0.0,11.8500003814697,15.6719408035278,5.36507936507936,12.0,0.98559856414795,0.499420046806335,0.0,3.5,3.48827004432678,0.0,6.48749780654907,2.0,8.69190216064453,0.0,4.93752384185791,12.3619976043701,0.0,0.123573496937752,0.0,3.60103964805603,7.0,2.0,61.6464347839355,0.0,3.21497464179993,0.148009970784187,116.405433654785,2.0,1.65425360202789,538.298889160156,313.605743408203,0.0,0.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.22914946079254,351.27490234375,55.1115570068359,0.406052380800247,9.04888343811035,24.3214626312256,0.428571432828903,4.0,19.1844921112061,0.0,14.7640695571899,0.603998422622681,1.0,59.7256622314453,315.099670410156,0.0,0.697288453578949,0.208299994468689,6.0,3.0,5.37238645553589,-77.1229629516602,38.69,1.0,0.635595858097076,-12.7996635437012,0.847000002861023,1.0,0.0,0.0,0.38530245423317,1.6347,9.55102062225342,0.0928386524319649,-0.269063860177994,26.6739292144775,0.0,1.98881256580353,0.819725036621094,4.02216053009033,0.0828628167510033,2.94168281555176,168.106995582581,0.0,0.0294627826660872,0.0,1.91999995708466,0.0217187218368053,0.365148365497589,0.0580769516527653,2.75419497489929,-0.0648484751582146,3.0659646987915,0.654390335083008,0.061677772551775,0.845005631446838,0.0,143.672424316406,0.0585062392055988,3.0,0.0,0.288611769676208,-185.522323608398,4.01208829879761,3.0,0.0,-30.7900924682617,0.297167658805847,2.79323816299438,1.74538421630859,0.0387340895831585,3.0,1.96140730381012,0.0433888882398605,100.60750579834,9.37021827697754,0.0,1.23318195343018,51.972900390625,0.75,2.0,38.689998626709,1.41036784648895,0.163438007235527,0.724303960800171,151.0,0.290669023990631,113.086807250977,6.75491571426392,0.0,1.09204828739166,0.392604529857635,146.02751159668,0.345609664916992,0.117851130664349,0.21534937620163,10.1106071472168,0.234708055853844,0.0,-0.446281254291534,1.46109187602997,0.301472395658493,420.029998779297,0.757984697818756,-0.0740667805075645,0.5,3.0,0.207053765654564,47.7218,0.560462713241577,1.0,15.3234071731567,15.996922492981,15.6604595184326,0.142857142857143,0.0,17.0,0.0,-0.38378033041954,21.7670211791992,8.20064449310303,23.0,0.869918465614319,2.23000001907349,19.3246440887451,9.55102040816327,0.0,11.8500003814697,13.6604595184326,4.02216066481994,6.0,0.735702276229858,0.494576841592789,0.0,1.92,3.50350046157837,1.0,5.40972709655762,0.0,3.41278743743896,0.0,4.77893209457397,9.72190475463867,0.201184466481209,0.186269327998161,0.0,3.5890052318573,8.0,1.0,38.8109817504883,0.0,2.52724933624268,0.242015317082405,128.362335205078,2.0,1.75920295715332,536.797241210938,272.034759521484,1.0,2.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,71.4929809570312,20.5485038757324,0.396527409553528,6.16526651382446,11.0377054214478,0.0,0.0,3.5020272731781,0.0,6.78603506088257,0.0,0.0,18.7512359619141,222.030624389648,0.0,0.0,-0.281399995088577,6.0,0.0,5.71635961532593,-7.69716024398804,12.89,2.0,0.0,-2.37163615226746,-0.0410000011324883,0.0,0.0,0.0,0.0791397169232368,1.0816,4.16666650772095,6.14148509825441e-10,-0.0437007546424866,13.2339649200439,0.0,0.0,0.445632696151733,2.22222232818604,0.000813454913441092,0.0,74.0619983673096,0.0,0.0,0.0,1.33333337306976,0.00331744039431214,0.0,0.0286887660622597,0.0,0.0,0.0,0.698444187641144,0.0,0.286703050136566,0.0,75.1967010498047,0.0442636981606483,1.0,0.0,0.0,-30.8673553466797,1.84973108768463,1.0,0.0,-9.51079845428467,0.643164932727814,1.02456390857697,1.63458657264709,0.0,5.0,0.566487431526184,0.079185962677002,27.3318557739258,3.77704095840454,0.0,0.312602013349533,27.3862991333008,0.0,0.0,12.8900003433228,0.0,0.203332528471947,0.172132596373558,36.0,0.175423175096512,43.4304084777832,2.14245438575745,0.0,0.0,0.0,17.8276672363281,0.301555812358856,0.0,0.0,2.75238943099976,0.125,0.0,-0.123785085976124,1.55549144744873,0.0,91.0100021362305,0.890393078327179,-0.0381404533982277,0.0,0.0,0.145878687500954,24.237,0.570150315761566,0.0,6.35998821258545,14.0030765533447,6.33237028121948,0.0,0.0,3.0,0.0,-0.264029264450073,6.33237028121948,17.5788917541504,11.0,2.3196640164258e-09,1.89999997615814,3.16618514060974,4.16666666666667,0.0,11.8500003814697,0.0,2.22222222222222,3.0,0.0,0.588813722133636,0.0,1.33333333333333,5.73062038421631,0.0,2.12132024765015,0.0,6.08364343643188,0.0,1.5,0.0,0.0,0.43276908993721,0.0,1.06066012382507,6.0,1.0,7.27906847000122,0.0,0.75,0.109606929123402,98.9690704345703,0.0,0.0,102.360336303711,174.165771484375,1.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.240562617778778,87.0552749633789,22.3605480194092,0.240526169538498,8.05840015411377,8.29984474182129,0.400000005960464,2.0,9.37886428833008,0.0,8.90844917297363,0.463156819343567,0.0,47.0644454956055,316.144348144531,0.0,0.491504997014999,0.595399975776672,6.0,2.0,3.64778113365173,-24.4939594268799,45.82,0.0,0.390184938907623,-4.44521188735962,3.00600004196167,0.0,0.0,1.0,0.0564448907971382,2.4264,8.10000038146973,0.030681699514389,-0.00296586193144321,19.6915512084961,0.0,1.49826681613922,0.567712366580963,3.40828394889832,-0.0134109333157539,1.0,130.081996917725,0.5,0.0,0.0,1.99111115932465,-0.00380472932010889,0.0,0.0277777779847383,2.17455840110779,-0.00809740088880062,2.13370633125305,0.52910715341568,0.0402003787457943,0.275365591049194,0.0,148.8701171875,0.0262533370405436,2.0,2.0,0.246155083179474,-77.4771347045898,2.91610550880432,0.0,0.0,-14.0607032775879,0.243461221456528,2.04359650611877,2.49676299095154,0.0480260848999023,4.0,1.31215047836304,0.354501157999039,0.0,6.00759363174438,0.0,0.768270313739777,8.38790035247803,0.666666686534882,1.0,34.1399993896484,1.3731781244278,0.24844266474247,0.382261961698532,76.0,0.165287867188454,52.8828048706055,3.32650780677795,0.0,1.41421353816986,0.118254981935024,27.5220317840576,0.470892876386642,0.0,0.0327086187899113,2.62394881248474,0.0833333358168602,0.0,-0.245068863034248,1.3921138048172,0.131445854902267,199.029998779297,1.0,-0.044475581496954,0.0,0.0,0.16107976436615,40.001,0.583549201488495,0.0,11.9089260101318,15.9959192276001,11.2731170654297,0.1,0.0,12.0,0.0,-0.137175694108009,14.7710237503052,11.1560001373291,17.0,0.184323191642761,1.89999997615814,13.8269233703613,8.1,0.0,11.8900003433228,10.1587371826172,3.40828402366864,5.0,0.705118358135223,0.568038403987885,0.0,1.99111111111111,0.750065922737122,0.0,4.16961240768433,0.0,3.96540641784668,0.0,3.03412985801697,4.29827976226807,0.232307806611061,0.415601164102554,1.0,2.33534574508667,9.0,0.0,16.9173545837402,0.0,1.34171581268311,0.0,18.4041118621826,1.0,0.565641164779663,164.532409667969,167.274230957031,0.0,0.0
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,16.1867218017578,31.320384979248,0.445790529251099,11.954273223877,7.08718490600586,0.5,3.0,1.65532243251801,0.0,4.96320676803589,0.0,1.0,72.9890289306641,279.924682617188,0.0,0.0,2.228600025177,0.0,0.0,8.25382423400879,-21.7176208496094,0.0,0.0,0.0,-7.23920726776123,3.08800005912781,0.0,0.0,0.0,0.0976382568478584,2.4547,4.0,0.281161904335022,-0.073228694498539,11.57679271698,0.0,0.0,0.514211237430573,1.33333337306976,0.0244095642119646,0.0,251.722997665405,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.182105883955956,0.0,0.0541849508881569,0.0,244.330307006836,0.0237243063747883,0.0,0.0,4.37358903884888,-72.6996002197266,3.40168023109436,0.0,0.0,-24.2332000732422,0.333333343267441,6.68076753616333,0.803375363349915,0.0,0.0,0.0,4.96665811538696,18.8062934875488,2.23530030250549,0.0,0.0,29.7896995544434,1.0,0.0,0.0,0.0,0.701427280902863,0.0,9.0,0.0195757336914539,16.2511653900146,0.803443610668182,0.0,0.0,0.0,4.8354754447937,0.817894101142883,0.0,0.0,2.11716175079346,0.0,0.0,-0.243361443281174,1.24584376811981,0.0,4.03000020980835,0.93704605102539,-0.0811204761266708,0.0,0.0,0.243977874517441,30.569,0.400049239397049,0.0,133.774276733398,78.9204025268555,19.9580268859863,0.0,0.0,0.0,0.0,-0.134466677904129,132.774276733398,23.8058109283447,5.0,0.628481268882751,1.24000000953674,0.0,4.0,0.0,11.9998188018799,0.0,1.33333333333333,0.0,0.577350258827209,0.400003969669342,0.0,0.0,13.1912479400635,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.359403789043427,0.0,0.0,0.0,0.0,4.29628658294678,0.0,0.0,0.0629539489746094,-189.929626464844,0.0,0.0,88.8863220214844,54.4006690979004,0.0,0.0
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,124.288986206055,40.3260650634766,0.510123610496521,8.31650638580322,14.5610971450806,0.333333343267441,0.0,4.36433076858521,0.0,14.9512424468994,0.403014659881592,0.0,52.3670654296875,287.262725830078,0.0,0.446163654327393,-0.657599985599518,0.0,0.0,5.98199987411499,-35.5745506286621,51.75,0.0,0.0834376960992813,-8.706618309021,-0.78600001335144,0.0,0.0,2.0,0.27516970038414,0.8173,5.14285707473755,0.160072848200798,-0.162889316678047,14.5867576599121,0.0,1.20710682868958,0.364775598049164,1.5,0.111723847687244,0.0,116.096999168396,0.5,0.125156536698341,0.0,1.1851851940155,-0.0864193812012672,1.0,0.102189891040325,1.45710682868958,0.0,0.5,0.541416525840759,0.0208594240248203,0.367800831794739,0.0,154.966674804688,0.0430897697806358,3.0,2.0,0.365569025278091,-105.273612976074,2.96380305290222,3.0,0.0417188480496407,-25.7649669647217,0.397013247013092,2.42603993415833,1.27353286743164,0.0,0.0,1.5402774810791,0.432437747716904,50.6619682312012,3.79043197631836,0.0,1.02061414718628,22.3278007507324,0.5,0.0,,0.0,0.394151657819748,0.20437978208065,34.0,0.127955704927444,61.8260269165039,1.91015386581421,0.0,0.0,0.0,42.000316619873,0.458583474159241,0.125,0.0,4.92055416107178,0.25,0.0,-0.311529815196991,1.8522664308548,0.125,127.040000915527,0.850079119205475,-0.0762447044253349,0.0,0.0,0.267782419919968,24.4,0.618804454803467,3.0,15.4511604309082,31.9720706939697,16.6710758209229,0.0,0.0,4.0,0.0,-0.297142624855042,16.9913463592529,9.12433433532715,13.0,0.60674524307251,1.35000002384186,5.32836771011353,5.14285714285714,0.0,11.9970207214355,0.0,1.5,0.0,1.20710682868958,0.72333836555481,0.0,1.18518518518519,10.9099311828613,1.0,3.37132024765015,0.0,2.38110160827637,0.25,1.95710682868958,0.0,0.0,0.335986196994781,0.0,1.33210682868958,4.0,3.0,9.63075733184814,0.0,0.5,0.149920895695686,27.9913368225098,0.0,0.0,229.562591552734,182.9580078125,1.0,1.0
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.638022303581238,322.856018066406,72.7322845458984,0.315349638462067,8.88825702667236,28.5001316070557,0.5,5.0,17.7429809570312,0.0,9.70365619659424,0.391465961933136,0.0,67.4355545043945,169.043045043945,0.0,0.371276557445526,0.202900007367134,6.0,3.0,3.89729380607605,-99.7302398681641,80.59,1.0,0.387579053640366,-17.2879619598389,0.888000011444092,3.0,1.0,0.0,0.318831235170364,-0.1391,11.0769233703613,0.095844991505146,-0.13157656788826,24.3823432922363,0.0,1.8026887178421,0.731381952762604,5.02422142028809,-0.0491743870079517,2.10257887840271,172.094995498657,1.16340255737305,0.0,1.0,3.70370364189148,0.0268169119954109,0.0,0.0240562614053488,1.80753147602081,0.0216596145182848,2.51422595977783,0.558554112911224,0.0354054644703865,0.826044023036957,0.0,172.537384033203,0.0729190781712532,3.0,1.0,0.27802911400795,-255.165023803711,3.52366209030151,4.0,0.0,-44.2321548461914,0.241906017065048,2.41972279548645,1.87428510189056,0.0166666675359011,3.0,1.4178307056427,0.0411684103310108,221.802993774414,8.68541812896729,0.0,0.811644434928894,50.4095001220703,1.0,2.0,77.7600021362305,0.0,0.191587507724762,0.520403027534485,157.0,0.266268700361252,85.3250732421875,5.97867965698242,0.0,0.0,0.213545233011246,126.186996459961,0.441445916891098,0.0,0.0839137211441994,11.1391630172729,0.0680413842201233,0.0,-0.652853071689606,1.48909020423889,0.184195280075073,285.040008544922,0.432505458593369,-0.113170281052589,0.0,3.0,0.283392518758774,44.4991,0.604943990707397,0.0,16.0978755950928,15.9979238510132,14.3283681869507,0.153846153846154,0.0,15.0,0.0,-0.358746975660324,19.7670211791992,7.00632524490356,21.0,0.832453846931458,2.00999999046326,17.7670211791992,11.0769230769231,0.0,11.8500003814697,11.6604595184326,5.0242214532872,7.0,1.08377695083618,0.568796634674072,0.0,3.7037037037037,1.73524856567383,0.0,5.60484266281128,0.0,4.55655384063721,0.0,3.85904479026794,9.3907413482666,0.16666667163372,0.215796753764153,0.0,2.49027848243713,13.0,2.0,35.7566680908203,0.0,2.07856464385986,0.567494511604309,45.7712707519531,2.0,1.142218708992,578.021057128906,218.308654785156,0.0,0.0
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.291666656732559,179.517364501953,35.235164642334,0.33121246099472,11.1936283111572,13.313136100769,0.400000005960464,3.0,13.5120315551758,0.0,15.6548633575439,1.03398418426514,0.0,51.1648712158203,252.205001831055,0.0,1.31968402862549,0.466500014066696,6.0,2.0,6.84830188751221,-47.566047668457,68.54,0.0,1.09015297889709,-7.50808238983154,-0.377999991178513,0.0,0.0,1.0,0.169199109077454,1.7232,9.09090900421143,0.0819618701934814,-0.0841917917132378,23.9251365661621,0.0,2.20162796974182,0.643417239189148,3.1640625,0.00404110085219145,1.0,162.148998260498,0.5,0.0,0.0,2.21453285217285,0.00722408667206764,0.0,0.0277777779847383,3.56146049499512,-0.0117917191237211,3.7814040184021,0.563810348510742,0.0518641658127308,0.524153172969818,0.0,149.390716552734,0.0388715714216232,3.0,2.0,0.629570722579956,-138.882904052734,3.96952366828918,3.0,0.0417188480496407,-21.9220294952393,0.241771131753922,3.17026138305664,2.59835267066956,0.15211795270443,4.0,2.00207042694092,0.217622250318527,90.2852935791016,6.9647274017334,0.0,1.31685650348663,45.7070999145508,0.666666686534882,1.0,68.5400009155273,1.3731781244278,0.256616741418839,0.57724392414093,85.0,0.158723756670952,66.1347274780273,3.79553270339966,0.0,1.41421353816986,0.229023486375809,61.4829559326172,0.436189651489258,0.0,0.0912318602204323,4.55961990356445,0.0833333358168602,0.0,-0.405509054660797,1.39824736118317,0.125,290.040008544922,0.736385822296143,-0.0640077441930771,0.0,0.0,0.322031021118164,42.5964,0.549887776374817,0.0,19.036678314209,31.9748306274414,19.8960475921631,0.0909090909090909,0.0,14.0,0.0,-0.290083706378937,22.0513401031494,3.75263404846191,20.0,0.570842087268829,1.78999996185303,20.670093536377,9.09090909090909,0.0,11.9989995956421,15.1608924865723,3.1640625,5.0,1.71957874298096,0.517147123813629,0.0,2.21453287197232,0.206383436918259,0.0,5.23425960540771,1.0,3.96540641784668,0.288675129413605,3.22385358810425,4.29827976226807,0.436886727809906,0.373073130846024,1.0,2.60283207893372,10.0,3.0,26.1064777374268,0.0,1.44946920871735,0.263614177703857,43.7088394165039,1.0,0.643283069133759,318.400268554688,193.099563598633,0.0,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.10703253746033,201.530029296875,32.6578407287598,0.379916250705719,9.02811431884766,15.9061393737793,0.5,2.0,23.846549987793,0.0,12.55006980896,0.392278760671616,0.0,109.337020874023,461.013916015625,0.0,0.454688489437103,1.02269995212555,12.0,3.0,3.40496802330017,-92.9344940185547,41.46,0.0,0.462386935949326,-7.87028837203979,1.54799997806549,0.0,0.0,0.0,0.073395237326622,3.8281,11.484375,0.0541460253298283,-0.00834529846906662,30.7899303436279,0.0,1.30585181713104,0.916371881961823,5.91499996185303,-0.0181333404034376,0.965489387512207,188.144995689392,0.0,0.0,0.0,3.5,-0.00537424627691507,0.0,0.0598527938127518,1.79898548126221,-0.0232508424669504,2.14255714416504,0.504659473896027,0.0423489958047867,0.428951412439346,0.0,232.720993041992,0.0338557995855808,3.0,1.0,0.241202265024185,-197.808639526367,4.63823175430298,2.0,0.0,-16.7517032623291,0.30444672703743,3.12918663024902,1.9230283498764,0.0,9.0,2.03517818450928,1.04591524600983,8.80627727508545,11.4512786865234,0.0,1.29377436637878,64.6376037597656,1.0,3.0,41.4599990844727,0.0,0.157541796565056,0.855744063854218,240.0,0.333442002534866,111.393997192383,8.9082088470459,0.0,0.0,0.347172290086746,94.6828842163086,0.495340555906296,0.0,0.18889881670475,7.47302532196045,0.185395404696465,1.0,-0.4210304915905,1.49075615406036,0.19001992046833,466.029998779297,0.981256067752838,-0.0356555618345737,0.0,0.0,0.107915632426739,61.6217,0.560235202312469,0.0,16.4944458007812,15.9949188232422,17.0520210266113,0.1875,0.0,18.0,0.200000002980232,-0.258832335472107,21.3292026519775,2.68104219436646,25.0,0.620041191577911,2.45000004768372,19.6612949371338,11.484375,0.0,11.8500003814697,14.1627397537231,5.915,12.0,0.61237245798111,0.55060476064682,1.0,3.5,2.15033602714539,0.0,6.0347375869751,0.0,11.3306121826172,0.0,4.93508815765381,10.1704950332642,0.0,0.167931318283081,0.0,3.76968121528625,15.0,1.0,45.9195938110352,0.0,3.02161502838135,0.0187439303845167,4.37821006774902,3.0,1.68752896785736,399.338653564453,237.099197387695,0.0,0.0
+InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.485082000494003,448.127075195312,41.3104057312012,0.445927143096924,10.0260066986084,19.4188575744629,0.428571432828903,4.0,20.5070362091064,0.0,21.9761047363281,1.07209658622742,2.0,48.5945854187012,345.741302490234,0.333333343267441,1.40965557098389,-0.651400029659271,5.0,0.0,3.43913173675537,-71.3562088012695,83.08,1.0,1.46473157405853,-9.20959949493408,0.00999999977648258,1.0,0.0,1.0,0.391011476516724,0.4721,12.0714282989502,0.234746664762497,-0.272973328828812,29.425895690918,0.0,2.49289393424988,0.753165721893311,5.18559551239014,0.100071474909782,2.38110160827637,186.109996795654,0.16666667163372,0.0527046285569668,1.0,2.53439998626709,-0.01543696410954,0.0,0.102627165615559,4.02668571472168,0.019749078899622,5.20361995697021,0.725425958633423,0.119389027357101,1.06521427631378,0.0,115.511085510254,0.0461593233048916,6.0,1.0,0.504850447177887,-169.616271972656,4.26829099655151,7.0,0.0,-21.8915500640869,0.236307725310326,3.24603772163391,2.30224013328552,0.11761175096035,0.0,2.34876751899719,0.424321949481964,74.95068359375,8.04650020599365,0.56462162733078,1.54638803005219,50.8755989074707,0.75,3.0,83.0800018310547,0.877205312252045,0.14925642311573,0.87148255109787,145.0,0.109352290630341,128.387145996094,3.85537123680115,0.0,3.22147059440613,0.347991019487381,188.523468017578,0.274574011564255,0.096225045621395,0.0968829467892647,8.16935729980469,0.207336157560349,1.0,-0.403183996677399,1.3767626285553,0.332864671945572,659.070007324219,0.821839511394501,-0.0520370043814182,0.0,0.0,0.174828320741653,52.4958,0.49284502863884,1.0,17.3488788604736,16.0168743133545,16.7412128448486,0.214285714285714,2.0,20.0,0.766309440135956,-0.347060590982437,22.3222961425781,5.12135934829712,29.0,1.88888919353485,1.46000003814697,24.1250953674316,12.0714285714286,2.49804949760437,11.9989995956421,23.8999347686768,5.18559556786704,0.0,0.95430064201355,0.437990427017212,2.0,2.5344,3.59572339057922,1.0,5.56690359115601,0.0,0.0,0.0,4.78266382217407,1.31037068367004,0.298720806837082,0.28611695766449,3.0,3.48384523391724,3.0,5.0,45.3192977905273,0.0,2.33338594436646,0.178160488605499,189.669799804688,3.0,1.23774707317352,617.743347167969,305.180877685547,1.0,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,25.2913513183594,27.2199611663818,0.500000059604645,8.54524803161621,4.19347763061523,0.333333343267441,4.0,2.00627326965332,0.0,6.95282793045044,0.0,0.0,40.839672088623,251.531295776367,0.0,0.0,1.80079996585846,0.0,0.0,6.54528713226318,-11.5837621688843,0.0,0.0,0.0,-5.79188108444214,2.41599988937378,0.0,0.0,2.0,0.0663592517375946,1.7762,4.0,0.153468176722527,-0.0165898129343987,12.2871723175049,0.0,0.0,0.653962552547455,3.0,-0.0331796258687973,0.0,183.829998016357,0.0,0.0,0.0,4.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.0,0.354497075080872,0.0,0.100549526512623,0.0,162.364181518555,0.0166717935353518,0.0,0.0,0.0,-46.0529670715332,3.27746033668518,0.0,0.0,-23.0264835357666,0.5,1.96396100521088,0.789913892745972,0.0,0.0,1.92857146263123,3.24288058280945,0.0,2.6099739074707,0.0,0.0,26.6226005554199,0.5,1.0,0.0,0.0,0.168603703379631,0.0,14.0,0.157909855246544,22.428316116333,1.41951215267181,0.0,0.0,0.0,6.36156606674194,0.645502924919128,0.0,0.0,1.05479085445404,0.0,0.0,-0.183090403676033,1.70617508888245,0.0,37.0200004577637,1.0,-0.0915452018380165,0.0,2.0,0.0982715487480164,27.588,0.407041698694229,2.0,90.5161819458008,78.91943359375,14.3053512573242,0.333333333333333,0.0,1.0,0.0,-0.192232117056847,13.3053512573242,40.5910453796387,8.0,0.400547921657562,1.46000003814697,44.2580909729004,4.0,0.0,11.9989070892334,0.0,3.0,0.0,0.0,0.799133241176605,0.0,4.0,0.281025022268295,0.0,1.0,0.0,1.0,0.0,0.5,0.0,0.0,0.302652031183243,0.0,0.0,0.0,0.0,5.06537866592407,0.0,0.0,0.0,-73.1970825195312,1.0,0.0,71.3443145751953,89.167106628418,0.0,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,49.4685668945312,36.4487113952637,0.336219489574432,9.03900241851807,5.25129413604736,0.5,6.0,3.62744116783142,0.0,6.72603511810303,0.742307484149933,1.0,51.70458984375,281.14892578125,0.0,0.420848786830902,2.2056999206543,0.0,0.0,5.65861177444458,-26.3023414611816,0.0,0.0,0.0,-8.77112007141113,2.37899994850159,0.0,0.0,2.0,0.149364098906517,2.0714,6.0,0.208780407905579,-0.0248940158635378,15.1539649963379,0.0,0.577350258827209,0.602641463279724,3.20000004768372,-0.0746820494532585,0.0,142.391996383667,0.0,0.0,0.0,3.0,-3.46944695195361e-18,0.0,0.0,0.288675129413605,0.0248940158635378,0.0,0.345881730318069,0.0,0.175951480865479,0.0,183.904647827148,0.018677981570363,0.0,0.0,0.327326834201813,-93.5530624389648,3.07471776008606,0.0,0.0,-31.197416305542,0.336679548025131,2.14031529426575,0.92996746301651,0.0,0.0,1.70443499088287,4.8651123046875,0.0,3.44336032867432,0.0,0.371153742074966,29.6690998077393,1.0,2.0,0.0,0.0,0.192337721586227,0.0,29.0,0.140858024358749,27.3401203155518,1.79448676109314,0.0,0.0,0.0,13.908034324646,0.654118299484253,0.0,0.0,1.47639560699463,0.0,0.0,-0.332752704620361,1.20786201953888,0.0,70.0299987792969,1.0,-0.11096403002739,0.0,3.0,0.114917285740376,31.081,0.579317688941956,2.0,29.1382598876953,34.9710578918457,10.8552122116089,0.4,0.0,4.0,0.0,-0.213589757680893,12.8069496154785,22.1470375061035,11.0,0.718906223773956,1.46000003814697,23.3289813995361,6.0,0.0,11.9986352920532,8.71275329589844,3.2,0.0,0.288675129413605,0.292324870824814,0.0,3.0,0.0,1.0,1.92166829109192,0.0,0.5,0.0,1.39384686946869,2.0,0.0,0.270075559616089,0.0,0.288675129413605,0.0,0.0,8.27052211761475,3.0,0.0,0.0,-86.6603775024414,2.0,0.0,143.021636962891,97.244270324707,0.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.518728733062744,248.302429199219,37.8140449523926,0.234399154782295,7.82463312149048,16.4553985595703,0.428571432828903,2.0,14.6785516738892,0.0,14.7640695571899,0.174792468547821,1.0,47.2258186340332,334.774993896484,0.0,0.175430983304977,0.621200025081635,6.0,1.0,4.68258380889893,-45.1957550048828,21.76,0.0,0.175288170576096,-8.17649173736572,0.903999984264374,0.0,0.0,2.0,0.332309752702713,1.4642,7.63888883590698,0.0362257175147533,-0.144942864775658,24.111930847168,0.117851130664349,0.577350258827209,0.773872077465057,3.59999990463257,-0.0865999087691307,0.333333343267441,140.096996307373,0.0,0.0,0.0,2.5,0.081031359732151,0.0,0.0561312772333622,0.676977038383484,-0.00725120911374688,0.786566078662872,0.677749991416931,0.0408723466098309,0.648616015911102,0.0,123.36336517334,0.0429848209023476,2.0,0.0,0.185892507433891,-118.060424804688,3.74435687065125,2.0,0.0,-21.3586444854736,0.386612564325333,2.57939863204956,1.43048393726349,0.0,5.0,1.41479992866516,0.385889440774918,48.0438461303711,9.73247051239014,0.0,0.802116632461548,46.3440017700195,0.75,3.0,21.7600002288818,0.0,0.109954178333282,0.504359722137451,134.0,0.362595289945602,99.3244400024414,7.94942045211792,0.20412415266037,0.0,0.207858890295029,95.0548477172852,0.322249978780746,0.0,0.104887083172798,6.29943656921387,0.185395404696465,0.0,-0.308397650718689,1.24438059329987,0.19001992046833,374.019989013672,0.874499797821045,-0.0557930879294872,0.333333343267441,0.0,0.10557546466589,41.677,0.589174151420593,2.0,12.5489377975464,15.9977855682373,13.3283681869507,0.25,0.0,10.0,0.0,-0.391406029462814,13.3283681869507,14.2913522720337,21.0,0.352565735578537,2.23000001907349,11.7707452774048,7.63888888888889,0.0,11.9967565536499,7.66418409347534,3.6,6.0,0.40824830532074,0.420807272195816,0.0,1.97530864197531,0.228222101926804,1.0,4.52476167678833,0.0,7.72895765304565,0.0,3.11615633964539,5.79553556442261,0.0,0.146980568766594,0.0,2.23589444160461,7.0,1.0,28.4202289581299,0.0,1.68728744983673,0.125500217080116,136.092102050781,3.0,0.877930760383606,366.362854003906,259.455474853516,1.0,2.0
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.260491460561752,242.689437866211,41.4860191345215,0.301155000925064,9.25635623931885,15.7169313430786,0.5,3.0,17.4812755584717,0.0,15.8520698547363,0.347735911607742,0.0,52.0034408569336,309.175048828125,0.0,0.562226474285126,0.364499986171722,6.0,3.0,5.03663396835327,-51.9944343566895,84.81,1.0,0.506179809570312,-9.784348487854,0.88400000333786,1.0,0.0,1.0,0.214425042271614,1.4234,9.09090900421143,0.0482924170792103,-0.158298835158348,24.8899307250977,0.0,1.04670643806458,0.727985620498657,4.13265323638916,0.106770150363445,1.5,160.156998634338,0.0,0.0,0.0,2.84444451332092,-0.0777667835354805,0.0,0.0144337564706802,2.01430463790894,0.0244564302265644,2.10376572608948,0.639283180236816,0.0360260978341103,0.639172434806824,0.0,136.961730957031,0.0413937643170357,4.0,0.0,0.283186197280884,-136.938003540039,3.92686486244202,4.0,0.0,-25.7690887451172,0.344647526741028,2.66748070716858,2.31087398529053,0.0,1.0,1.46000862121582,0.132860243320465,70.5181579589844,8.76960849761963,0.0,1.08458745479584,45.2159996032715,1.0,2.0,84.8099975585938,1.5,0.219496220350266,0.531938850879669,103.0,0.266148686408997,92.1635055541992,6.03522920608521,0.0,0.711378633975983,0.323128581047058,92.1475372314453,0.360716819763184,0.0,0.0703119933605194,5.96761226654053,0.0680413842201233,0.0,-0.360654324293137,1.23376405239105,0.184195280075073,331.040008544922,0.814275979995728,-0.0678681805729866,0.0,3.0,0.224180117249489,44.9438,0.603919804096222,2.0,18.6221981048584,31.972677230835,13.666618347168,0.181818181818182,0.0,12.0,0.5,-0.344624102115631,19.9710292816162,12.4947118759155,21.0,0.42350560426712,1.78999996185303,16.5023097991943,9.09090909090909,0.0,11.9984836578369,17.113899230957,4.13265306122449,2.0,0.78147441148758,0.328689247369766,0.0,2.84444444444444,4.96738719940186,2.0,4.57215070724487,0.0,1.65096366405487,0.0,2.9730658531189,4.24583578109741,0.0,0.263509333133698,1.0,2.75758361816406,7.0,2.0,32.1573715209961,0.0,1.56730246543884,0.185724049806595,105.769760131836,2.0,1.09929239749908,379.62744140625,242.731491088867,1.0,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.144337564706802,238.809112548828,28.8688640594482,0.212483614683151,8.20251178741455,16.337438583374,0.5,2.0,14.9022560119629,0.0,13.2812767028809,0.464345902204514,0.0,28.0468502044678,322.658386230469,0.0,0.529958724975586,0.154499992728233,6.0,3.0,4.83613586425781,-24.1556987762451,35.25,0.0,0.466113746166229,-4.46181583404541,0.955999970436096,0.0,0.0,1.0,0.1712396889925,1.5858,8.10000038146973,0.0196996238082647,-0.0904800891876221,23.316722869873,0.0,1.40924251079559,0.765669405460358,3.40828394889832,-0.0292728636413813,1.65096366405487,126.093997001648,0.0,0.0,0.0,1.99111115932465,0.0512384288012981,0.0,0.0240562614053488,1.94750583171844,-0.00884069968014956,2.06838130950928,0.778760969638824,0.0477660782635212,0.670717597007751,0.0,78.7721862792969,0.0458852164447308,2.0,0.0,0.308925569057465,-67.8435287475586,3.1390814781189,2.0,0.0,-12.5314245223999,0.402958989143372,2.24540448188782,2.37780356407166,0.0196418557316065,3.0,1.3852037191391,0.023870250210166,33.3917846679688,8.25429439544678,0.16666667163372,0.853774070739746,45.4310989379883,1.0,1.0,35.25,2.0800838470459,0.144185394048691,0.443124085664749,84.0,0.26917377114296,98.7248764038086,5.7138843536377,0.0,2.24957680702209,0.219724088907242,85.0280227661133,0.221239015460014,0.0,0.0253119710832834,5.81694793701172,0.0680413842201233,0.0,-0.190544858574867,1.15394222736359,0.184195280075073,351.019989013672,0.906216084957123,-0.0351956710219383,0.0,0.0,0.0929321274161339,42.1434,0.517320811748505,0.0,11.1344566345215,15.9949169158936,10.8303689956665,0.1,0.0,12.0,0.0,-0.347108125686646,13.9965543746948,4.94607639312744,21.0,0.162606492638588,2.11999988555908,13.5500202178955,8.1,0.0,11.9934787750244,7.83064794540405,3.40828402366864,5.0,0.6910440325737,0.424137830734253,0.0,1.99111111111111,2.85794997215271,0.0,4.06383609771729,1.0,1.65096366405487,0.0,3.13352584838867,5.85380077362061,0.117851130664349,0.288068681955338,2.0,2.33458280563354,8.0,1.0,25.3658027648926,0.0,1.39430165290833,0.0937839299440384,198.505798339844,1.0,0.830066502094269,306.652648925781,277.277984619141,0.0,1.0
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.136082768440247,190.592178344727,36.1213493347168,0.496114581823349,7.97563409805298,12.2601585388184,0.428571432828903,12.0,14.6773929595947,0.0,12.0528631210327,0.257740557193756,0.0,64.0826416015625,347.804992675781,0.333333343267441,0.270169079303741,-0.343699991703033,0.0,0.0,3.21959161758423,-60.2474670410156,114.37,0.0,0.210943922400475,-8.92520904541016,1.25399994850159,0.0,0.0,2.0,0.153768226504326,0.6191,12.0,0.132618546485901,-0.0882842466235161,20.9471378326416,0.0,1.2741539478302,0.578260183334351,6.50887584686279,0.0963400676846504,0.0,166.0759973526,0.721124768257141,0.0,1.0,5.32544374465942,-0.135909050703049,0.0,0.0,1.91036438941956,0.073542520403862,1.83604872226715,0.541976451873779,0.0,0.509540617465973,0.0,171.322387695312,0.0327770449221134,7.0,3.0,0.163880184292793,-161.069198608398,3.21827077865601,5.0,0.0,-23.8611907958984,0.293269574642181,1.92231166362762,1.61853218078613,0.0176776703447104,0.0,0.989272713661194,0.118129692971706,26.2421169281006,7.59471130371094,0.0,0.549440860748291,33.7650985717773,0.75,6.0,102.690002441406,1.41421353816986,0.206829950213432,0.233881875872612,116.0,0.240701302886009,75.8285903930664,4.96897983551025,0.0,0.25,0.0528659746050835,71.2904510498047,0.458023548126221,0.0,0.020412415266037,4.58587694168091,0.0,1.0,-0.430612087249756,1.51499342918396,0.0,268.079986572266,0.92984277009964,-0.0637919381260872,0.0,3.0,0.237175405025482,42.8164,0.608433544635773,2.0,16.123348236084,16.0169334411621,14.0451154708862,0.545454545454545,1.0,13.0,0.333333343267441,-0.275765091180801,17.179573059082,7.69601392745972,21.0,1.00719952583313,1.01999998092651,16.4330615997314,12.0,2.37841415405273,11.9989995956421,17.6776180267334,6.50887573964497,0.0,0.810617208480835,0.410445302724838,1.0,5.32544378698225,0.110576890408993,1.0,4.56383609771729,0.0,1.0,0.0,2.83177065849304,0.81649661064148,0.117851130664349,0.213113054633141,1.0,2.19782185554504,9.0,3.0,30.3724594116211,0.0,1.03780853748322,0.0701572522521019,31.4023284912109,6.0,0.396574229001999,351.661376953125,202.724716186523,0.0,0.0
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,224.047546386719,42.9277801513672,0.583580255508423,7.39013242721558,19.6822757720947,0.400000005960464,9.0,9.72501754760742,0.0,11.4568634033203,0.203561648726463,0.0,38.6313781738281,264.320129394531,0.0,0.179245501756668,0.097900003194809,0.0,0.0,3.29502773284912,-35.8615646362305,76.75,0.0,0.110408402979374,-8.16648292541504,0.632000029087067,1.0,0.0,2.0,0.157817736268044,0.8726,9.0,0.126324504613876,-0.112797528505325,17.9451370239258,0.0,1.08925569057465,0.546090662479401,4.83950614929199,0.0917201563715935,0.0,122.062997817993,0.25,0.0,1.0,3.55555558204651,-0.083023726940155,0.0,0.0,1.20710682868958,0.0258188657462597,0.804737865924835,0.686997354030609,0.0,0.637740612030029,0.0,109.962379455566,0.0560246594250202,5.0,1.0,0.120710678398609,-102.078239440918,2.60312223434448,5.0,0.0,-23.2455043792725,0.360305935144424,1.52839851379395,1.33454406261444,0.0158113874495029,0.0,0.778459012508392,0.00958441011607647,86.9943771362305,6.21363925933838,0.0,0.397199749946594,30.6571006774902,0.666666686534882,4.0,76.75,1.41421353816986,0.251407712697983,0.146726533770561,63.0,0.244174212217331,84.7905044555664,4.09416055679321,0.0,0.25,0.0,78.7111511230469,0.313002675771713,0.0,0.0,6.91466951370239,0.0,0.0,-0.290560841560364,1.45345711708069,0.0,217.050003051758,0.752374649047852,-0.0661672204732895,0.0,3.0,0.253977745771408,33.1475,0.56192284822464,2.0,11.6289024353027,15.9982604980469,9.74410152435303,0.5,1.0,9.0,0.0,-0.355055600404739,11.5189418792725,10.4355430603027,18.0,0.784934878349304,1.35000002384186,11.4082860946655,9.0,1.0,11.9964609146118,9.32448959350586,4.83950617283951,0.0,0.5,0.307953953742981,1.0,3.55555555555556,1.70778954029083,1.0,3.20102000236511,0.0,1.0,0.0,2.12665247917175,0.81649661064148,0.16666667163372,0.214776545763016,1.0,1.37965285778046,6.0,3.0,20.2274131774902,0.0,0.537457466125488,0.247625336050987,131.389755249023,4.0,0.0,326.125762939453,241.352142333984,0.0,0.0
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.939397633075714,307.189178466797,30.2199420928955,0.382829964160919,9.92282199859619,14.8664484024048,0.428571432828903,0.0,23.2013759613037,0.0,18.9028987884521,1.11554861068726,1.0,47.3341026306152,382.244964599609,1.0,1.42955577373505,0.47299998998642,11.0,1.0,4.99629163742065,-45.9030647277832,26.93,1.0,1.57147467136383,-6.56348371505737,0.361000001430511,0.0,0.0,1.0,0.227519884705544,1.4844,10.5155553817749,0.142490550875664,-0.0806781351566315,31.6971015930176,0.0,2.41709804534912,0.735041797161102,4.24489784240723,-0.0755513608455658,1.31037068367004,176.133996009827,0.0,0.040824830532074,1.0,2.02040815353394,0.0758760347962379,0.0,0.150803759694099,4.08954620361328,-0.0339971259236336,5.36087369918823,0.740988075733185,0.161230936646461,0.718585968017578,0.0,110.725326538086,0.0347760356962681,1.0,1.0,0.48712956905365,-107.377799987793,4.80658578872681,3.0,0.0,-15.3534936904907,0.287227511405945,3.66790556907654,1.69707536697388,0.141617596149445,5.0,2.66039371490479,0.223728999495506,45.246223449707,9.82208061218262,0.333333343267441,1.7396684885025,60.1655006408691,0.75,1.0,23.5499992370605,2.60638952255249,0.229376956820488,1.02240478992462,161.0,0.263545840978622,135.414627075195,6.72545146942139,0.0,2.44948983192444,0.450016915798187,131.320663452148,0.259011954069138,0.078567422926426,0.23628006875515,6.35527610778809,0.383125245571136,0.0,-0.251181304454803,1.40812480449677,0.494860619306564,659.030029296875,0.894158720970154,-0.035915344953537,0.0,0.0,0.222497880458832,55.747,0.529629826545715,1.0,15.4944448471069,15.9949188232422,16.3568210601807,0.0666666666666667,2.0,20.0,0.0,-0.278646886348724,23.3812255859375,11.8036155700684,28.0,1.39955365657806,2.33999991416931,22.0485763549805,10.5155555555556,0.0,11.9934062957764,17.8269233703613,4.24489795918367,6.0,0.941632390022278,0.495665013790131,0.0,2.02040816326531,0.9521946310997,2.0,6.024827003479,0.0,6.40992593765259,0.0,5.09948778152466,6.64172744750977,0.334355771541595,0.17278166115284,2.0,4.26877164840698,10.0,3.0,48.9973983764648,0.0,2.95054340362549,0.105841301381588,206.040542602539,1.0,1.43420565128326,414.566986083984,316.765869140625,1.0,0.0
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,2.03636264801025,1054.50512695312,76.234619140625,0.372201681137085,11.7244691848755,30.0258045196533,0.5,8.0,89.9438858032227,1.0,31.8037605285645,1.62367284297943,2.0,183.069549560547,596.342712402344,0.0,2.15419459342957,2.01740002632141,12.0,3.0,3.98049855232239,-427.935302734375,119.16,2.0,2.43075942993164,-32.7729759216309,0.679000020027161,2.0,0.0,6.0,0.514551281929016,2.9532,20.3136005401611,0.0873811915516853,-0.298069924116135,54.5802383422852,0.0,3.09129285812378,0.672004699707031,10.222222328186,0.0763043835759163,6.06963872909546,347.721994400024,0.200000002980232,0.0,2.0,6.68244552612305,-0.0740996673703194,0.0,0.0535190440714359,4.48162126541138,-0.0252956040203571,5.8220682144165,0.636056423187256,0.141539007425308,1.48681747913361,0.0,258.122039794922,0.042335394769907,6.0,0.0,0.89188665151596,-603.374633789062,9.23006629943848,6.0,0.0,-46.2088165283203,0.168481737375259,7.09303569793701,6.83263635635376,0.104443646967411,3.0,4.89977693557739,4.0699028968811,112.893730163574,17.8406085968018,0.333333343267441,3.43097805976868,100.696998596191,1.0,6.0,114.540000915527,2.4551637172699,0.0937473028898239,2.27854037284851,531.0,0.14722740650177,319.94677734375,9.44903755187988,0.0,3.82938742637634,1.42005097866058,747.893432617188,0.363943547010422,0.0,0.865180850028992,21.2953948974609,0.136082768440247,2.0,-0.85073834657669,1.28024566173553,0.348461717367172,1752.07995605469,0.840823590755463,-0.0651529058814049,0.0,2.0,0.145626917481422,97.4773,0.412867307662964,4.0,40.8293952941895,34.9688529968262,32.2849731445312,0.24,0.0,33.0,1.59817707538605,-0.393923997879028,46.3916473388672,5.94493103027344,47.0,1.55893349647522,2.33999991416931,47.460319519043,20.3136,0.0,11.8900003433228,48.7376441955566,10.2222222222222,4.0,1.58041763305664,0.495176643133163,2.0,6.68244575936884,0.781853675842285,1.0,10.1321659088135,0.0,4.02204656600952,0.0,7.76786422729492,11.4985065460205,0.232307806611061,0.38298225402832,2.0,5.99651432037354,9.0,6.0,208.432113647461,1.0,4.55765247344971,0.15917643904686,192.992385864258,6.0,2.96308016777039,1657.87976074219,451.114410400391,1.0,0.0
+InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,2.0200366973877,416.593475341797,55.2279777526855,0.499200284481049,10.3322916030884,29.4449882507324,0.5,2.0,39.9210624694824,0.0,14.7364835739136,0.745965301990509,0.0,119.007049560547,459.997985839844,0.0,0.98060119152069,1.54009997844696,12.0,3.0,5.22161436080933,-146.940338134766,41.46,0.0,1.0947870016098,-14.2506055831909,2.65599989891052,0.0,0.0,0.0,0.189789593219757,3.0987,13.9591836929321,0.14662978053093,-0.0334065705537796,39.163516998291,0.0,2.31900024414062,0.891273975372314,6.63520431518555,-0.104831598699093,4.50879764556885,236.188994407654,0.0,0.0,2.0,3.36596059799194,0.0234450977295637,0.0,0.080686129629612,3.74314045906067,0.0376148112118244,5.22519826889038,0.610441565513611,0.0878422856330872,0.753724157810211,0.0,215.314193725586,0.0532735139131546,3.0,1.0,0.353662729263306,-265.852630615234,6.05005502700806,3.0,0.0,-25.7829914093018,0.232068702578545,4.22307348251343,2.79469156265259,0.0533698499202728,9.0,2.93416380882263,2.37190794944763,92.7154693603516,12.2020654678345,0.0,1.98358881473541,84.2917022705078,1.0,2.0,41.4599990844727,0.0,0.166679427027702,1.33353579044342,329.0,0.218251943588257,186.485107421875,7.61818790435791,0.0,0.0,0.616896688938141,230.256805419922,0.389558434486389,0.0,0.346557676792145,16.2746410369873,0.240950956940651,1.0,-0.480995416641235,1.43123507499695,0.352613568305969,747.030029296875,0.832253992557526,-0.0466480255126953,0.0,0.0,0.205900654196739,77.0847,0.547767341136932,0.0,20.4944458007812,15.9949197769165,22.024450302124,0.0952380952380952,0.0,28.0,1.0,-0.286612659692764,29.6612949371338,11.8169870376587,31.0,1.78918623924255,2.89000010490417,30.7133178710938,13.9591836734694,0.0,11.8500003814697,24.7133178710938,6.63520408163265,14.0,0.878658592700958,0.384267508983612,1.0,3.36596055514974,6.9664101600647,0.0,8.00826644897461,0.0,13.3375387191772,0.0,6.87450885772705,16.1034393310547,0.219821989536285,0.229034304618835,0.0,5.67401075363159,19.0,3.0,90.2157669067383,0.0,4.69510936737061,0.167745992541313,122.085075378418,2.0,2.88429403305054,682.446105957031,337.399261474609,0.0,0.0
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.235702261328697,180.584030151367,30.5230274200439,0.295822620391846,8.36488056182861,15.4664459228516,0.400000005960464,3.0,10.2890787124634,0.0,10.9320697784424,0.399440497159958,1.0,41.6471977233887,310.832244873047,0.0,0.343092858791351,0.748399972915649,6.0,1.0,4.90233945846558,-30.8352317810059,20.23,0.0,0.266293674707413,-5.41569948196411,1.11899995803833,1.0,0.0,1.0,0.0800809487700462,1.7399,7.11111116409302,0.0893566161394119,-0.0296673346310854,21.5499305725098,0.0,1.04044008255005,0.845238327980042,3.23966932296753,-0.0110159926116467,1.0,112.086997032166,0.0,0.0,0.0,2.0,0.000553774007130414,0.0,0.0320750139653683,1.05473780632019,8.55612524901517e-05,1.04044008255005,0.678093731403351,0.0185185186564922,0.502054810523987,0.0,115.786415100098,0.0429993942379951,1.0,0.0,0.225324496626854,-85.727279663086,3.03490781784058,1.0,0.0,-15.0565814971924,0.524178326129913,2.08665704727173,1.48964273929596,0.0430331490933895,5.0,1.28197705745697,0.560102581977844,48.8575973510742,6.60429048538208,0.0,0.731555283069611,41.5969009399414,0.666666686534882,1.0,20.2299995422363,1.34123075008392,0.284417122602463,0.417401641607285,69.0,0.263814926147461,87.7295913696289,4.52451086044312,0.0,1.41421353816986,0.129875838756561,64.9542388916016,0.321906268596649,0.0,0.0536005049943924,5.56312370300293,0.102062076330185,0.0,-0.238336652517319,1.29732978343964,0.0589255653321743,289.010009765625,0.86416745185852,-0.0418598987162113,0.0,2.0,0.0912720337510109,37.0758,0.580226838588715,0.0,9.77446937561035,15.9949169158936,9.33209228515625,0.111111111111111,0.0,9.0,0.0,-0.38811782002449,11.6641836166382,14.1069631576538,19.0,0.590137004852295,2.23000001907349,9.66418361663818,7.11111111111111,0.0,11.8500003814697,5.66418409347534,3.2396694214876,5.0,0.5,0.421280324459076,0.0,2.0,6.24155426025391,1.0,3.6421070098877,0.0,6.08364343643188,0.0,2.59263896942139,4.74510288238525,0.16666667163372,0.225556805729866,1.0,1.80083346366882,6.0,1.0,20.8708362579346,0.0,1.25044357776642,0.135832577943802,128.11701965332,1.0,0.451184451580048,266.311309814453,243.903442382812,0.0,0.0
+InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,5.1583833694458,725.016845703125,65.5089492797852,0.389468252658844,11.0983476638794,21.1959323883057,0.444444447755814,2.0,47.7162933349609,0.0,24.8848972320557,2.01895928382874,4.0,102.007423400879,411.046569824219,0.0,3.26357293128967,-1.15880000591278,11.0,5.0,4.87101793289185,-195.104888916016,74.97,2.0,3.96599912643433,-24.8560771942139,0.456000000238419,0.0,0.0,1.0,0.814444422721863,2.2765,15.2702331542969,0.073510654270649,-0.39625871181488,44.0671005249023,0.0,4.77183055877686,0.766487956047058,5.5,0.155933603644371,21.3672943115234,300.180992126465,0.25,0.162714943289757,2.0,2.08284020423889,-0.382040768861771,1.44741547107697,0.263788491487503,9.372727394104,0.425308704376221,13.8004693984985,0.675787925720215,0.357752442359924,1.29254829883575,0.0,181.857192993164,0.0377877652645111,5.0,2.0,0.797630667686462,-347.829833984375,7.66728591918945,6.0,0.0,-44.3130149841309,0.182227268815041,6.22032785415649,4.36910390853882,0.200447961688042,1.0,5.1489052772522,1.34281742572784,149.873916625977,13.4568071365356,0.0,4.142991065979,80.4264984130859,0.800000011920929,1.0,71.0599975585938,0.908832609653473,0.145022705197334,2.76151323318481,371.0,0.201359927654266,212.624374389648,8.09848499298096,0.0,2.4911732673645,1.88165390491486,406.676788330078,0.324212074279785,0.29264360666275,1.29783916473389,11.889232635498,0.661460280418396,0.0,-0.620105445384979,1.3044650554657,1.16455733776093,1175.06005859375,0.732807219028473,-0.0790005251765251,1.51622176170349,0.0,0.277479946613312,79.0695,0.535787284374237,2.0,27.6468143463135,15.9999399185181,30.3209190368652,0.037037037037037,0.0,44.0,0.0,-0.348673939704895,47.8661346435547,1.24551022052765,37.0,0.989218771457672,2.67000007629395,50.6418380737305,15.2702331961591,0.0,11.8999996185303,53.1858177185059,5.5,6.0,1.71298611164093,0.379209518432617,0.0,2.08284023668639,0.465198397636414,2.0,10.5820302963257,0.0,2.52726197242737,0.0,9.92727088928223,16.7302055358887,0.563091933727264,0.324676096439362,1.0,9.53385257720947,11.0,3.0,96.1747512817383,0.0,7.65975141525269,0.267192810773849,197.206100463867,1.0,6.33019351959229,1072.8466796875,379.063293457031,3.0,4.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,18.9705429077148,34.8454856872559,0.403893411159515,9.64176177978516,8.63898277282715,0.5,3.0,1.46446228027344,0.0,3.22320699691772,0.0,1.0,68.2801284790039,268.721710205078,0.0,0.0,1.82099997997284,0.0,0.0,6.52099990844727,-23.1790218353271,0.0,0.0,0.0,-7.61916828155518,2.41199994087219,0.0,0.0,0.0,0.129209727048874,2.1425,4.0,0.225765258073807,-0.09635528922081,9.83679294586182,0.0,0.0,0.487032920122147,1.33333337306976,0.031750425696373,0.0,162.820997238159,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.192212015390396,0.0,0.0652501136064529,0.0,234.852874755859,0.0297142062336206,0.0,0.0,1.4578629732132,-79.7253799438477,2.4432008266449,0.0,0.0,-26.2065029144287,0.36738058924675,3.31373596191406,0.810129880905151,0.0,0.0,0.0,3.31604099273682,22.0140552520752,2.12397623062134,0.0,0.0,24.172700881958,1.0,0.0,0.0,0.0,0.710292398929596,0.0,9.0,0.0446100309491158,16.2471618652344,0.834326267242432,0.0,0.0,0.0,5.51541566848755,0.807787954807281,0.0,0.0,2.51166152954102,0.0,0.0,-0.274219363927841,1.14698350429535,0.0,4.03000020980835,0.924281597137451,-0.0901385545730591,0.0,0.0,0.27433830499649,24.421,0.343090027570724,0.0,62.6835975646973,78.9185180664062,12.5561504364014,0.0,0.0,0.0,0.0,-0.125714510679245,47.9866561889648,24.3019962310791,5.0,0.479520052671432,1.24000000953674,0.0,4.0,0.0,11.9998188018799,0.0,1.33333333333333,0.0,0.577350258827209,0.400000005960464,0.0,0.0,15.6364164352417,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.381421357393265,0.0,0.0,0.0,0.0,3.91255211830139,2.0,0.0,0.0757184252142906,-178.969955444336,0.0,0.0,98.6959228515625,55.8829116821289,0.0,0.0
+InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,1.18882620334625,,,,9.48600769042969,,0.5,2.0,,0.0,13.8976564407349,0.555858373641968,1.0,,,0.0,0.679596126079559,-0.496199995279312,11.0,2.0,3.398029088974,,151.13,0.0,0.654629647731781,,1.74699997901917,0.0,0.0,2.0,0.464304894208908,0.3882,12.4567470550537,,-0.300445646047592,26.660343170166,0.0,2.56341147422791,,5.10416650772095,0.0971638187766075,3.95055055618286,216.115996360779,0.5,0.0340206921100616,2.0,3.02972650527954,0.115901544690132,0.666666686534882,0.0528985671699047,3.68636012077332,-0.267196416854858,4.55300283432007,,0.0679118558764458,,0.0,,,5.0,2.0,0.355182588100433,,4.27371263504028,4.0,0.0,,,3.02979969978333,,0.0257944501936436,2.0,1.90440988540649,0.246214434504509,,,0.0,1.25967276096344,27.5818004608154,1.0,2.0,,0.0,,0.709517598152161,212.0,,,,0.0,0.0,0.373302936553955,,,0.117851130664349,0.167927950620651,,0.20412415266037,3.0,,,0.446958005428314,385.089996337891,,,0.0,0.0,0.277953714132309,51.1718,,0.0,20.4833354949951,16.0169353485107,20.2667827606201,0.117647058823529,0.0,21.0,1.5,-0.331780552864075,30.0068664550781,,24.0,,1.24000000953674,26.1480922698975,12.4567474048443,0.536342144012451,11.9989995956421,23.4019985198975,5.10416666666667,0.0,1.41068363189697,,0.0,3.02972651605232,,3.0,7.25475883483887,0.0,1.0,0.0,5.33819723129272,3.99735641479492,0.25,,0.0,4.48048782348633,8.0,5.0,,0.0,3.06155180931091,,,2.0,2.23499155044556,,,2.0,0.0
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,233.96305847168,31.9354686737061,0.298117309808731,5.07700490951538,13.0311517715454,0.5,7.0,10.0100917816162,0.0,22.1088638305664,0.538770139217377,0.0,22.68039894104,266.382965087891,0.0,0.248858496546745,-0.120600000023842,0.0,0.0,2.7684953212738,-19.7728958129883,45.34,0.0,0.0,-6.34976243972778,-0.214000001549721,0.0,0.0,0.0,0.423558920621872,1.1021,7.0,0.0919179171323776,-0.336556941270828,17.3171367645264,0.0,1.70710682868958,0.578347682952881,2.34375,0.242875069379807,0.0,115.003998756409,0.0,0.0,0.0,2.66666674613953,-0.152551680803299,1.0,0.0,1.0,0.0344540998339653,0.0,0.798971474170685,0.0,0.696547627449036,0.0,67.5233917236328,0.0387959443032742,3.0,1.0,0.381244421005249,-58.8672561645508,2.30964756011963,3.0,0.0456663854420185,-18.904317855835,0.354584604501724,1.70556962490082,2.45863604545593,0.0,0.0,0.995433986186981,0.0145443603396416,69.5065689086914,5.89279794692993,0.908560276031494,0.11185934394598,26.142599105835,1.0,2.0,45.3400001525879,0.0,0.359123289585114,0.0,34.0,0.118141107261181,90.1413803100586,2.89250826835632,0.0,0.0,0.0,78.5857467651367,0.201028555631638,0.0,0.0,4.37702751159668,0.0,0.0,-0.175257787108421,1.32319760322571,0.0,183.039993286133,0.793067157268524,-0.056281354278326,0.5,0.0,0.313103824853897,27.5485,0.528659105300903,0.0,14.9738206863403,30.973762512207,15.5487785339355,0.333333333333333,0.0,6.0,0.0,-0.340440779924393,14.4773626327515,5.62467908859253,16.0,0.541653692722321,1.35000002384186,7.32836771011353,7.0,0.0,11.9965486526489,1.0,2.34375,0.0,1.20710682868958,0.496421247720718,0.0,2.66666666666667,0.71220588684082,0.0,2.87132024765015,0.0,0.0,0.25,1.91421353816986,0.0,0.0,0.417227268218994,3.0,0.25,4.0,3.0,19.7549266815186,0.0,0.0,0.206932812929153,200.842758178711,2.0,0.0,292.830322265625,268.366149902344,0.0,2.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,19.4246025085449,36.5467529296875,0.385363727807999,8.48476219177246,8.75382328033447,0.5,3.0,1.38461232185364,0.0,2.35320711135864,0.0,1.0,65.9949340820312,264.560455322266,0.0,0.0,1.6172000169754,0.0,0.0,5.93843698501587,-23.7841053009033,0.0,0.0,0.0,-7.92803478240967,2.07399988174438,0.0,0.0,0.0,0.146240457892418,1.9864,4.0,0.217433214187622,-0.109680347144604,8.96679306030273,0.0,0.0,0.623540103435516,1.33333337306976,0.0365601144731045,0.0,118.369997024536,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.188949048519135,0.0,0.0680958852171898,0.0,231.355255126953,0.0306878555566072,0.0,0.0,0.841697573661804,-83.3787841796875,1.96396100521088,0.0,0.0,-27.7929286956787,0.333333343267441,2.22692251205444,0.809782207012177,0.0,0.0,0.0,2.6153359413147,20.6932125091553,2.06961226463318,0.0,0.0,21.364200592041,1.0,0.0,0.0,0.0,0.712559044361115,0.0,9.0,0.0434707663953304,15.3747186660767,0.80982756614685,0.0,0.0,0.0,5.54093885421753,0.811050951480865,0.0,0.0,2.49706029891968,0.0,0.0,-0.292296975851059,1.18534815311432,0.0,4.03000020980835,0.927456796169281,-0.0974323302507401,0.0,0.0,0.286561369895935,21.347,0.400001734495163,0.0,27.1382598876953,34.9710578918457,8.85521221160889,0.0,0.0,0.0,0.0,-0.14991594851017,26.1382598876953,22.7199974060059,5.0,0.450002431869507,1.24000000953674,0.0,4.0,0.0,11.9994735717773,0.0,1.33333333333333,0.0,0.577350258827209,0.399982690811157,0.0,0.0,14.745135307312,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.39127242565155,0.0,0.0,0.0,0.0,3.74932885169983,3.0,0.0,0.0725431963801384,-177.456848144531,0.0,0.0,102.80339050293,53.8984069824219,0.0,0.0
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.459787994623184,356.013397216797,21.8124046325684,0.618057370185852,7.55788135528564,13.1373672485352,0.5,14.0,41.2952537536621,0.0,27.8549671173096,0.157735019922256,0.0,49.4458541870117,550.020202636719,0.0,0.111535504460335,-2.2525999546051,0.0,0.0,3.14517140388489,-38.2580833435059,32.67,0.0,0.0788675099611282,-4.77144622802734,4.48899984359741,0.0,0.0,2.0,0.0618683211505413,3.7403,14.0,0.0688441917300224,-0.0366798937320709,38.3650321960449,0.0,0.492799282073975,0.741032719612122,11.0769233703613,0.0339780114591122,0.0,176.133996009827,0.0,0.0,0.0,11.0,-0.0256960652768612,0.0,0.0,0.348461717367172,-0.00233474373817444,0.246399641036987,0.836554646492004,0.0,0.647273242473602,0.0,89.8982467651367,0.0238852445036173,3.0,1.0,0.141421362757683,-69.5575942993164,5.85312223434448,3.0,0.0,-8.67503833770752,0.214513570070267,3.93777942657471,3.04773306846619,0.0,0.0,2.47465872764587,5.07420682907104,0.0,13.6286888122559,0.090909093618393,1.51533627510071,48.2574996948242,1.0,10.0,32.6699981689453,3.81913924217224,0.0580920092761517,0.946504533290863,237.0,0.280647128820419,253.076400756836,9.6427001953125,0.0,0.0,0.58089143037796,195.814559936523,0.163445338606834,0.0,0.348252266645432,7.22581768035889,0.0,0.0,-0.126463711261749,1.59530401229858,0.0,1187.03002929688,1.0,-0.0157722160220146,0.0,10.0,0.173591181635857,61.035,0.533485293388367,9.0,15.4944448471069,16.0168190002441,14.2458248138428,0.769230769230769,1.0,12.0,0.0,-0.275304734706879,14.0520219802856,0.037907674908638,38.0,0.938256084918976,2.33999991416931,12.9965543746948,14.0,1.0,11.9989995956421,10.6644620895386,11.0769230769231,0.0,0.288675129413605,0.443761259317398,1.0,11.0,1.32880806922913,8.0,4.77696895599365,0.0,13.1851243972778,0.0,3.24740028381348,0.0,0.0,0.223626285791397,2.0,1.83080685138702,3.0,1.0,82.4977645874023,0.0,1.16957592964172,0.0,370.223724365234,10.0,0.738626778125763,425.570983886719,460.121978759766,0.0,0.0
+InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,4.49699115753174,1059.34533691406,82.469223022461,0.488087177276611,12.0779237747192,32.0870590209961,0.444444447755814,5.0,54.2421684265137,0.0,27.405725479126,2.75357437133789,3.0,99.8668823242188,361.763488769531,0.0,4.53292608261108,-1.33819997310638,0.0,0.0,4.43083429336548,-269.749420166016,142.55,0.0,6.02814149856567,-28.6176013946533,-0.252000004053116,1.0,0.0,3.0,0.850003778934479,-0.7562,17.4156379699707,0.155149415135384,-0.452351659536362,46.8122749328613,0.201184466481209,6.40712785720825,0.665756344795227,5.75,0.0671673864126205,16.2191200256348,316.187993049622,0.458566069602966,0.143905058503151,7.0,2.19809699058533,0.0280036497861147,1.31556057929993,0.58327841758728,11.5166835784912,-0.126031562685966,18.1537322998047,0.690465748310089,0.980404198169708,1.86501002311707,0.0,175.818710327148,0.0564902536571026,8.0,2.0,1.10323464870453,-474.902099609375,7.63234901428223,8.0,0.0304290316998959,-50.3821678161621,0.133460089564323,6.44536304473877,4.04262208938599,0.352926284074783,0.0,5.30238199234009,1.79077923297882,206.2470703125,13.5844039916992,0.142857149243355,4.19048261642456,81.9337005615234,0.800000011920929,4.0,147.880004882812,0.854574024677277,0.101959869265556,3.11902236938477,356.0,0.160443291068077,222.769104003906,7.43417024612427,0.284517794847488,5.13514757156372,2.11770963668823,601.719360351562,0.309534221887589,0.206930264830589,1.3911064863205,18.2257881164551,1.08718776702881,1.0,-0.836079716682434,1.36603140830994,2.27339005470276,1473.08996582031,0.636895716190338,-0.0886993482708931,0.25,0.0,0.275514304637909,77.0717,0.476796090602875,2.0,29.3122978210449,15.9989433288574,30.4879398345947,0.148148148148148,1.0,49.0,0.0,-0.360628366470337,47.2551765441895,1.90799748897552,42.0,2.1076123714447,2.11999988555908,57.165340423584,17.4156378600823,0.333333343267441,11.9943437576294,56.5798225402832,5.75,4.0,2.37026929855347,0.40114814043045,0.0,2.07428571428571,0.442497044801712,3.0,11.0792541503906,1.0,0.25,0.0680413842201233,10.0579414367676,6.89236164093018,0.983764111995697,0.297592878341675,2.0,8.63603973388672,10.0,9.0,131.167785644531,0.0,7.38221883773804,0.363104283809662,216.373138427734,4.0,5.94660329818726,1534.24743652344,392.191833496094,3.0,2.0
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.144337564706802,103.540641784668,22.5954685211182,0.375526249408722,8.45062732696533,8.92790508270264,0.400000005960464,2.0,6.42920732498169,1.0,12.6436557769775,0.182246178388596,0.0,30.6789970397949,324.633911132812,0.0,0.280940115451813,0.52319997549057,0.0,0.0,3.32324814796448,-13.8031368255615,57.97,0.0,0.315659642219543,-4.43695449829102,0.714999973773956,0.0,0.0,4.0,0.0928518250584602,0.6545,6.125,0.131701216101646,-0.0431623421609402,18.2763442993164,0.0,0.492799282073975,0.543738782405853,3.11111116409302,-0.00900765787810087,0.0,124.123999595642,0.0,0.0,0.0,1.79999995231628,0.0120705673471093,0.0,0.136930644512177,0.594861328601837,-0.0241726636886597,0.492799282073975,0.708892464637756,0.0612372420728207,0.31894588470459,0.0,94.5033721923828,0.0275014545768499,4.0,1.0,0.100000001490116,-42.5190849304199,3.7470805644989,4.0,0.0,-13.6675634384155,0.358532518148422,2.87243008613586,1.85036396980286,0.0,0.0,2.04544568061829,0.273738235235214,0.0,4.6160135269165,0.0,1.51918494701385,35.2994003295898,0.666666686534882,1.0,57.9700012207031,0.0,0.101787149906158,1.09478890895844,60.0,0.100580886006355,74.7081680297852,2.15771484375,0.0,0.0,0.193185165524483,33.6128044128418,0.291107505559921,0.0,0.0500000007450581,2.89830040931702,0.102062076330185,0.0,-0.130975499749184,1.37511849403381,0.0721687823534012,200.039993286133,1.0,-0.0421014651656151,0.0,0.0,0.121190242469311,32.4732,0.578280091285706,4.0,15.6221981048584,31.9720706939697,12.585394859314,0.125,1.0,7.0,0.0,-0.16166678071022,13.5577774047852,1.19324088096619,16.0,0.607934594154358,1.46000003814697,10.1100187301636,6.125,1.0,11.8999996185303,5.77764797210693,3.11111111111111,0.0,0.20412415266037,0.421312183141708,1.0,1.8,2.06034231185913,0.0,2.91228413581848,0.0,3.30192732810974,0.0,2.30209517478943,0.0,0.0,0.400857597589493,0.0,1.59538793563843,3.0,1.0,13.4724349975586,,1.10517168045044,0.0,135.627166748047,1.0,0.348461717367172,146.059722900391,230.130523681641,1.0,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.222222223877907,67.7914505004883,54.6116714477539,0.348887145519257,11.6940746307373,3.95946979522705,0.200000002980232,0.0,8.5351333618164,0.0,9.07924175262451,4.48108768463135,6.0,114.71044921875,374.563720703125,0.0,6.42127370834351,4.16340017318726,0.0,0.0,7.54407739639282,-113.834861755371,0.0,0.0,9.34938430786133,-18.9724769592285,3.83400011062622,0.0,0.0,0.0,0.298728197813034,3.6444,10.0833330154419,0.173174008727074,3.46944695195361e-18,27.6407585144043,0.0,3.64273452758789,0.532800793647766,3.3950617313385,-0.149364098906517,9.1254653930664,284.783992767334,0.0,0.0,0.0,1.5625,-0.0746820494532585,0.0,0.0370370373129845,4.97606754302979,-3.46944695195361e-18,7.01965713500977,0.182379886507988,0.251976311206818,0.180987775325775,0.0,306.250823974609,0.0105708846822381,0.0,0.0,1.30930733680725,-303.913208007812,5.92792224884033,0.0,0.0,-50.6522026062012,0.16666667163372,5.69027423858643,2.06604957580566,0.857142865657806,0.0,5.8567099571228,17.3339004516602,0.0,5.2153172492981,0.0,3.38137316703796,54.0810012817383,0.25,0.0,0.0,0.0,0.108260042965412,1.95223665237427,102.0,0.0730067640542984,25.5875282287598,2.24611020088196,0.0,0.0,0.998824298381805,25.3922176361084,0.817620098590851,0.0,0.28571429848671,1.48307371139526,0.0370370373129845,0.0,-0.811379194259644,1.22378742694855,0.222222223877907,192.059997558594,1.0,-0.135229870676994,0.0,0.0,0.146525427699089,57.846,0.410210639238358,0.0,58.2765197753906,34.9739570617676,23.7104244232178,0.0,0.0,21.0,0.0,-0.204267740249634,41.4208488464355,8.7852897644043,18.0,0.903157353401184,1.46000003814697,90.6973724365234,10.0833333333333,0.0,11.9985628128052,69.986946105957,3.39506172839506,0.0,1.15470051765442,0.464689671993256,0.0,1.5625,0.0,6.0,5.154700756073,0.0,0.0,0.0,4.97606754302979,0.0,0.666666686534882,0.396150320768356,0.0,2.87293410301208,0.0,0.0,17.9416198730469,6.0,1.65868926048279,0.0,-237.937942504883,0.0,0.829344630241394,371.704650878906,68.3128814697266,0.0,0.0
+InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,9.72194004058838,3675.71948242188,206.586364746094,0.202049076557159,12.9455842971802,73.9114227294922,0.481481492519379,3.0,399.932464599609,0.0,62.2617950439453,4.83128023147583,0.0,938.286804199219,973.595153808594,0.0,6.02508497238159,-4.44140005111694,24.0,14.0,5.21805763244629,-5382.90087890625,415.74,0.0,7.38324213027954,-177.864959716797,-2.9300000667572,4.0,4.0,0.0,1.54294872283936,5.7676,49.4343185424805,0.0119312033057213,-0.630253970623016,109.542205810547,0.0,14.3786478042603,0.923993945121765,19.0768928527832,-0.0371072590351105,0.0,876.667987823486,8.25507259368896,0.0,6.0,11.0048208236694,-0.122197970747948,2.41305565834045,0.125863581895828,21.7000999450684,-0.0319770239293575,32.5541152954102,0.477925360202789,0.273863315582275,2.74183225631714,0.0,699.89697265625,0.0551328025758266,18.0,10.0,2.8212103843689,-4015.27124023438,19.4122619628906,22.0,0.129261121153831,-132.674942016602,0.0604786351323128,15.6637554168701,4.84506511688232,0.536275088787079,10.0,10.6432332992554,19.7260341644287,367.011932373047,74.7024612426758,0.111111111938953,7.37206745147705,227.668395996094,0.928571403026581,11.0,404.420013427734,3.17064237594604,0.0517889857292175,5.23520517349243,2704.0,0.442407965660095,858.940490722656,68.9661026000977,0.0,5.05966854095459,3.30561685562134,4927.69580078125,0.522074639797211,0.0,2.21138381958008,99.0861740112305,0.33791571855545,2.0,-2.99511432647705,1.17778325080872,0.897162735462189,5109.259765625,0.726234495639801,-0.0989663079380989,0.142857149243355,0.0,0.30017551779747,208.9188,0.535296738147736,0.0,99.0624465942383,31.9750823974609,106.065574645996,0.169230769230769,0.0,114.0,1.29482793807983,-0.375984042882919,133.952713012695,0.730281889438629,88.0,0.891290247440338,2.33999991416931,148.746276855469,49.4343195266272,0.0,11.9961042404175,164.513732910156,19.076893502499,26.0,8.67250442504883,0.440437465906143,2.0,11.0048209366391,0.0104127936065197,0.0,29.3182983398438,2.0,9.36526298522949,1.15470051765442,22.0939540863037,37.7282447814941,2.47303819656372,0.0648581758141518,2.0,18.5755004882812,58.0,20.0,772.455322265625,0.0,15.7927083969116,0.273765474557877,-59.1868362426758,11.0,11.3822622299194,7690.99072265625,640.710144042969,0.0,2.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,166.104370117188,21.7480220794678,0.450028419494629,7.11350584030151,13.6868495941162,0.333333343267441,0.0,5.21014499664307,0.0,12.2520704269409,0.20412415266037,1.0,15.0968236923218,285.568389892578,0.0,0.216506347060204,-0.344300001859665,5.0,0.0,5.49149465560913,-9.62382507324219,28.68,0.0,0.0,-2.49385213851929,-0.174999997019768,0.0,0.0,4.0,0.126900359988213,0.7181,4.16666650772095,0.191219091415405,-0.0846203714609146,15.9079303741455,0.0,0.40824830532074,0.598579823970795,1.63265311717987,0.0128357857465744,0.0,76.0579986572266,0.0,0.0721687823534012,0.0,0.979591846466064,0.00833440199494362,0.0,0.0721687823534012,0.433012694120407,0.0,0.0,0.842260479927063,0.0,0.536918759346008,0.0,48.799243927002,0.0442416183650494,1.0,0.0,0.144337564706802,-31.1082248687744,2.36180734634399,1.0,0.0,-8.06117248535156,0.471505552530289,1.62993609905243,1.03171575069427,0.0,0.0,1.02604758739471,0.118542492389679,23.7975635528564,4.21959447860718,0.0,0.649519026279449,24.4801998138428,0.5,0.0,25.7800006866455,0.666666686534882,0.193905726075172,0.144337564706802,29.0,0.173206269741058,80.610466003418,2.38101196289062,0.0,1.0,0.0,51.387035369873,0.157739534974098,0.144337564706802,0.0,4.23424530029297,0.144337564706802,2.0,-0.100554779171944,1.60888981819153,0.0,226.020004272461,0.923076331615448,-0.0260570757091045,0.0,0.0,0.0551623143255711,23.3247,0.546312093734741,2.0,6.71997594833374,14.0082683563232,6.66474103927612,0.0,0.0,2.0,0.5,-0.330045133829117,8.02472877502441,4.8187837600708,16.0,0.806867122650146,1.67999994754791,2.0,4.16666666666667,0.0,11.9946517944336,0.0,1.63265306122449,0.0,0.288675129413605,0.612549304962158,0.0,0.979591836734694,4.43972778320312,0.0,2.38962864875793,0.0,1.0,0.0,1.64384686946869,1.0,0.0,0.244505882263184,1.0,1.12993609905243,0.0,2.0,11.4118309020996,0.0,0.288675129413605,0.076923668384552,211.767456054688,0.0,0.0,197.212600708008,260.566711425781,1.0,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,107.555442810059,14.978367805481,0.466545343399048,6.89650535583496,8.32815742492676,0.5,7.0,7.00672578811646,0.0,12.55006980896,0.240824833512306,0.0,19.8920021057129,332.617218017578,0.0,0.181649655103683,0.591600000858307,0.0,0.0,3.14579558372498,-7.84235048294067,32.67,0.0,0.0,-2.21197438240051,0.570999979972839,0.0,0.0,4.0,0.0585289783775806,1.0096,7.0,0.135566502809525,-0.0320381671190262,16.7099304199219,0.0,0.61237245798111,0.704412162303925,4.16666650772095,0.0282179713249207,0.0,92.0569982528687,0.0,0.0,0.0,2.66666674613953,-0.0203725434839725,0.0,0.0,0.61237245798111,-0.00507174944505095,0.0,0.820200264453888,0.0,0.32336100935936,0.0,59.8044853210449,0.0250382646918297,3.0,1.0,0.100000001490116,-23.5777053833008,2.42924332618713,3.0,0.0,-6.65020990371704,0.414612054824829,1.22055470943451,1.17633986473083,0.0,0.0,0.845526337623596,0.349990546703339,0.0,5.17044115066528,0.25,0.339076846837997,28.6380996704102,1.0,3.0,32.6699981689453,2.30940103530884,0.113325379788876,0.0,36.0,0.227690771222115,90.7422103881836,3.29316282272339,0.0,0.0,0.0,35.7747917175293,0.179799735546112,0.0,0.0,2.77008867263794,0.0,0.0,-0.0708853974938393,1.31365847587585,0.0,214.029998779297,1.0,-0.0199935827404261,0.0,2.0,0.173698246479034,28.716,0.551688075065613,2.0,8.49444484710693,16.0168151855469,7.24582433700562,0.5,1.0,6.0,0.0,-0.275216341018677,7.21820688247681,0.354128658771515,17.0,0.700938642024994,1.57000005245209,6.99655437469482,7.0,1.0,11.9989995956421,3.66418385505676,4.16666666666667,0.0,0.20412415266037,0.295425087213516,1.0,2.66666666666667,2.56465029716492,0.0,2.09077024459839,0.0,0.5,0.0,1.73205077648163,0.0,0.0,0.227512463927269,2.0,0.866025388240814,3.0,1.0,14.8925180435181,,0.0,0.0,213.008239746094,3.0,0.0,131.133148193359,272.812744140625,0.0,0.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,4.71488237380981,29.730297088623,0.762228667736053,9.79723739624023,2.35744118690491,0.333333343267441,6.0,2.36288285255432,0.0,1.67999994754791,1.4578629732132,0.0,69.7170562744141,258.532135009766,0.0,0.0,2.42880010604858,0.0,0.0,6.75458335876465,-29.5259990692139,0.0,2.0,0.0,-7.38149976730347,3.02600002288818,0.0,0.0,0.0,0.134521722793579,3.0682,6.0,1.52579782142226e-10,-0.0448405742645264,12.2399997711182,0.0,1.33333337306976,0.594177007675171,2.22222232818604,-0.0672608613967896,1.0,165.833995819092,0.0,0.0,2.0,3.0,0.0448405742645264,0.0,0.0,0.0,0.0,0.0,0.041283905506134,0.0,0.0174842234700918,0.0,258.532135009766,0.00874211173504591,0.0,0.0,0.642857134342194,-109.491424560547,2.51778674125671,0.0,0.0,-27.3728561401367,0.25,2.41960763931274,1.34040486812592,0.413265317678452,0.0,1.28571426868439,5.89906930923462,11.1328229904175,3.10321760177612,0.0,0.0,30.9454002380371,0.5,0.0,0.0,0.0,0.5,0.0,24.0,0.176044747233391,3.00213217735291,1.76281273365021,0.0,0.0,0.0,1.27143847942352,0.958716094493866,0.0,0.0,0.635719239711761,0.0,0.0,-0.406027644872665,2.21223258972168,0.0,5.03999996185303,0.958716094493866,-0.101506911218166,0.0,2.0,0.246189966797829,30.438,0.783337414264679,0.0,36.8510131835938,34.9720077514648,12.8069496154785,0.0,0.0,4.0,0.0,-0.140288695693016,29.2324562072754,16.0765762329102,6.0,4.73488248609044e-10,1.24000000953674,34.8510131835938,6.0,0.0,11.998706817627,0.0,2.22222222222222,0.0,0.666666686534882,0.666666686534882,0.0,3.0,2.35864877700806,0.0,2.48803377151489,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.431940317153931,0.0,0.0,2.0,0.0,5.46610021591187,4.0,0.0,0.041283905506134,-247.399307250977,0.0,0.0,114.20630645752,11.1328229904175,0.0,0.0
+InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.96119689941406,2248.41162109375,124.959991455078,0.488879024982452,13.3356523513794,36.5260543823242,0.482758611440659,4.0,547.975280761719,0.0,57.0782089233398,4.13205909729004,0.0,736.028381347656,1061.08557128906,0.0,4.94287729263306,2.54169988632202,30.0,14.0,5.56814384460449,-2863.97436523438,249.09,0.0,6.25816869735718,-105.605911254883,1.63100004196167,2.0,2.0,3.0,0.904663622379303,9.9246,43.5754089355469,0.0607632584869862,-0.420519858598709,106.243789672852,0.0,11.4211730957031,0.820263922214508,18.0926647186279,0.0574276857078075,17.0322761535645,756.625988006592,4.263108253479,0.0,2.0,10.9936227798462,0.0667069405317307,0.708947658538818,0.145334750413895,15.9002923965454,-0.0635540559887886,22.8998527526855,0.483873665332794,0.269423484802246,1.88281011581421,0.0,616.347045898438,0.0305867623537779,12.0,7.0,2.44233775138855,-2398.27978515625,18.2410659790039,14.0,0.094130240380764,-88.4339370727539,0.0736392587423325,14.6299867630005,7.23225355148315,0.401662617921829,16.0,9.90606212615967,6.46023893356323,133.092987060547,59.0621719360352,0.234268993139267,6.68479299545288,215.361694335938,0.933333337306976,10.0,243.429992675781,6.36754894256592,0.0776234716176987,4.94550085067749,2639.0,0.362588912248611,690.034057617188,48.2411079406738,0.0,5.8851318359375,2.9638843536377,2685.0048828125,0.516126334667206,0.0,1.63562417030334,43.6186332702637,0.413860529661179,1.0,-2.00830912590027,1.52031660079956,0.846838653087616,5059.169921875,0.888548493385315,-0.0740541964769363,0.0,0.0,0.302706837654114,197.6645,0.541537046432495,0.0,81.5679016113281,31.9740791320801,89.0658493041992,0.169491525423729,0.0,94.0,1.29482793807983,-0.286956012248993,113.970138549805,2.58370399475098,84.0,3.58880996704102,3.66000008583069,120.709259033203,43.575409365125,0.0,11.8500003814697,123.27668762207,18.092665067542,27.0,6.67361116409302,0.489900588989258,3.0,10.9936224489796,0.0780356228351593,0.0,25.87473487854,0.0,19.22975730896,0.78147441148758,19.8502044677734,40.2944183349609,1.69048857688904,0.122451536357403,3.0,15.802526473999,51.0,13.0,1859.14416503906,0.0,13.6181535720825,0.111451491713524,-38.5154495239258,10.0,10.1518077850342,4646.69140625,577.83154296875,0.0,1.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.291257828474045,452.844085693359,34.8387107849121,0.426811754703522,7.69288969039917,15.5089673995972,0.5,4.0,20.1130084991455,0.0,22.0108985900879,0.464261829853058,3.0,33.8987426757812,358.814605712891,0.0,0.732688903808594,-0.0710000023245811,0.0,0.0,3.8557140827179,-43.2215347290039,44.76,1.0,0.645101487636566,-8.37722301483154,1.24000000953674,0.0,0.0,5.0,0.582213878631592,1.047,10.0833330154419,0.108491227030754,-0.398548871278763,26.6231021881104,0.0,1.25592231750488,0.773905038833618,4.296875,0.249255999922752,2.38110160827637,160.083995819092,0.0,0.0,1.0,3.515625,-0.252439826726913,0.825481832027435,0.0226804614067078,2.40841889381409,0.194190248847008,2.43677186965942,0.819517254829407,0.0546201802790165,1.04489994049072,0.0,78.2185211181641,0.035785648971796,4.0,1.0,0.414266437292099,-99.730094909668,4.05795669555664,4.0,0.0,-19.3297443389893,0.273766398429871,2.92510581016541,2.52155923843384,0.0,0.0,1.58915197849274,0.00504099996760488,74.5704803466797,8.5961799621582,0.57235711812973,1.2160941362381,38.7957992553711,1.0,2.0,44.7599983215332,0.94494080543518,0.204412758350372,0.584344267845154,114.0,0.198630422353745,153.923904418945,5.14201068878174,0.0,4.44007921218872,0.368961304426193,196.255874633789,0.180482730269432,0.0,0.0523368380963802,6.72135543823242,0.0680413842201233,0.0,-0.230118870735168,1.29573607444763,0.184195280075073,544.039978027344,0.827934861183167,-0.0446017757058144,1.19055080413818,2.0,0.260687798261642,41.265,0.447836130857468,1.0,15.0978765487671,15.9989643096924,14.3246440887451,0.166666666666667,0.0,13.0,0.0,-0.349194437265396,20.9801425933838,2.47150826454163,26.0,0.932610154151917,1.89999997615814,14.9925518035889,10.0833333333333,0.0,11.9967775344849,15.2093982696533,4.296875,0.0,1.18972265720367,0.421088218688965,0.0,3.515625,1.87712359428406,2.0,5.41302490234375,0.0,0.0,0.0,3.0808801651001,2.30940103530884,0.0,0.293334871530533,3.0,2.97274971008301,3.0,4.0,40.8013038635254,0.0,1.64266431331635,0.172065168619156,276.948059082031,2.0,1.33633148670197,552.574157714844,355.166564941406,1.0,3.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0680413842201233,164.684127807617,22.5366821289062,0.213093265891075,8.31507873535156,14.2022075653076,0.400000005960464,0.0,11.8911361694336,0.0,11.3652772903442,0.602670907974243,0.0,26.2622547149658,324.115417480469,0.0,0.524786233901978,1.09949994087219,6.0,3.0,5.87873315811157,-16.2728805541992,26.02,0.0,0.638621687889099,-2.85425996780396,1.10800004005432,0.0,0.0,2.0,0.0171017944812775,1.8856,7.11111116409302,0.0224283691495657,-0.00756432581692934,22.5147228240967,0.0,1.47827804088593,0.518728017807007,2.72222232818604,0.000468422949779779,1.65096366405487,110.094997406006,0.0,0.0,0.0,1.70414197444916,0.00116423820145428,0.0,0.0240562614053488,1.55802857875824,-0.0036170668900013,2.07593297958374,0.776075601577759,0.0620014108717442,0.480879694223404,0.0,76.6861114501953,0.0414706207811832,1.0,0.0,0.394337564706802,-47.5170135498047,3.02670907974243,1.0,0.0,-8.33447456359863,0.487739443778992,2.36004233360291,2.13229942321777,0.0481125228106976,3.0,1.43473982810974,1.20890021324158,18.3488655090332,7.32193899154663,0.200000002980232,0.759900152683258,43.0695991516113,0.666666686534882,0.0,26.0200004577637,2.44948983192444,0.200294524431229,0.524786233901978,67.0,0.26476326584816,91.0195388793945,5.02542018890381,0.0,2.80396580696106,0.148059085011482,56.3984336853027,0.223924398422241,0.0,0.0138888889923692,4.8637490272522,0.0680413842201233,0.0,-0.138750270009041,1.2358900308609,0.20412415266037,328.010009765625,0.946421086788177,-0.0243367701768875,0.0,0.0,0.139932289719582,40.3284,0.564655601978302,0.0,9.35998821258545,14.0030784606934,9.16618537902832,0.0,0.0,10.0,0.0,-0.302245378494263,12.3323707580566,8.94946479797363,20.0,0.16421914100647,2.23000001907349,10.498556137085,7.11111111111111,0.0,11.8500003814697,4.33237028121948,2.72222222222222,4.0,0.760079681873322,0.458141148090363,0.0,1.70414201183432,4.26698112487793,0.0,3.87279200553894,1.0,1.65096366405487,0.0,2.86036610603333,5.85380077362061,0.16666667163372,0.291220605373383,2.0,1.81676292419434,7.0,1.0,20.9727973937988,0.0,1.33160018920898,0.0535789132118225,189.092071533203,0.0,0.504473328590393,212.201141357422,265.778167724609,0.0,0.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0833333358168602,375.776641845703,57.1470565795898,0.476890295743942,7.5049524307251,23.0131301879883,0.428571432828903,11.0,11.9938697814941,0.0,14.7364835739136,0.284740597009659,1.0,42.9522323608398,238.80859375,0.0,0.283994674682617,-1.49870002269745,0.0,0.0,3.29998850822449,-62.8892364501953,93.36,0.0,0.211227580904961,-12.7007322311401,-2.36500000953674,3.0,0.0,4.0,0.345785915851593,-1.6847,11.0,0.162690117955208,-0.0820218622684479,22.2095165252686,0.0,0.921654641628265,0.595635116100311,6.69421482086182,-0.132803082466125,0.0,152.06499671936,1.16253924369812,0.0,0.0,5.28925609588623,0.080247737467289,0.0,0.0,1.09341299533844,-0.0187280792742968,1.17466759681702,0.689757883548737,0.0,1.00992071628571,0.0,115.4365234375,0.0618490688502789,6.0,1.0,0.229099437594414,-169.018325805664,3.22218060493469,6.0,0.0,-34.1339263916016,0.269324749708176,2.05428457260132,1.51665222644806,0.0,0.0,1.10583126544952,2.24610161781311,133.276702880859,6.59311389923096,0.0,0.581884324550629,38.597599029541,0.75,6.0,93.3600006103516,0.0,0.143624931573868,0.269578874111176,105.0,0.20545557141304,95.4952392578125,4.00382709503174,0.0,0.0,0.0865333676338196,139.82096862793,0.310242086648941,0.0,0.0129099441692233,8.56284713745117,0.0,0.0,-0.454246193170547,1.43984770774841,0.0,374.059997558594,0.641811430454254,-0.0917368307709694,0.0,3.0,0.173885747790337,37.5464,0.525653481483459,4.0,14.8178520202637,16.016996383667,12.2421007156372,0.6,1.0,11.0,0.0,-0.394912630319595,13.5465745925903,9.21174621582031,23.0,1.07263445854187,1.35000002384186,14.3762331008911,11.0,1.0,11.9989995956421,13.1549510955811,6.69421487603306,0.0,0.492799282073975,0.437303990125656,1.0,5.28925619834711,2.75152254104614,1.0,3.8120710849762,0.0,2.40685200691223,0.0,2.70689940452576,2.14913988113403,0.0,0.230035796761513,0.0,1.63259243965149,3.0,4.0,25.1004638671875,,1.04337978363037,0.358188599348068,141.212265014648,6.0,0.402368932962418,544.794982910156,256.648773193359,0.0,0.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,96.4139938354492,44.5817718505859,0.7504802942276,6.16513395309448,16.3550987243652,0.5,5.0,2.5290310382843,0.0,7.12882804870605,0.0,0.0,53.0561065673828,296.643280029297,0.0,0.0,0.924300014972687,0.0,0.0,4.77278184890747,-33.0175743103027,9.23,0.0,0.0,-9.04608726501465,0.833999991416931,0.0,0.0,0.0,0.28129854798317,1.3956,5.0,0.145255610346794,-0.241093024611473,11.3491716384888,0.0,0.0,0.627651691436768,4.0,0.153912678360939,0.0,110.926997184753,0.0,0.0,0.0,4.0,-0.0687064453959465,0.0,0.0,0.0,0.0152375204488635,0.0,0.483425140380859,0.0,0.300842374563217,0.0,165.551956176758,0.051033116877079,1.0,0.0,0.0,-103.025352478027,2.18091773986816,1.0,0.0,-28.2266750335693,0.542313277721405,0.858777821063995,0.671533823013306,0.0,0.0,0.462910056114197,0.854330480098724,23.8368091583252,3.10556173324585,0.0,0.262445330619812,22.2912998199463,1.0,2.0,9.22999954223633,0.0,0.240013495087624,0.0,24.0,0.228881388902664,49.6513824462891,1.98292756080627,0.0,0.0,0.0,30.8987636566162,0.516574859619141,0.0,0.0,5.24148321151733,0.0,0.0,-0.321471929550171,1.97650825977325,0.0,44.0299987792969,0.925621569156647,-0.0880762189626694,0.0,0.0,0.186238631606102,22.525,0.727145254611969,2.0,21.1999759674072,34.9701538085938,8.56765842437744,0.5,0.0,2.0,0.0,-0.337501972913742,8.86397171020508,12.9270191192627,9.0,0.451100260019302,1.35000002384186,5.90347480773926,5.0,0.0,11.998706817627,8.71275329589844,4.0,0.0,0.0,0.498882681131363,0.0,4.0,1.26053285598755,0.0,1.35355341434479,0.0,0.5,0.0,0.70710676908493,0.0,0.0,0.216235861182213,0.0,0.353553384542465,0.0,1.0,6.23527908325195,2.0,0.0,0.0743784382939339,-10.6238269805908,2.0,0.0,199.439346313477,154.928131103516,0.0,1.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0833333358168602,341.684967041016,45.4877700805664,0.565913736820221,7.66494607925415,17.2680854797363,0.428571432828903,11.0,14.6538171768188,0.0,14.9632768630981,0.225358620285988,0.0,44.0493202209473,293.044952392578,0.0,0.234326258301735,0.0143999997526407,0.0,0.0,3.34048342704773,-54.830135345459,85.49,0.0,0.170290693640709,-10.9499206542969,-0.633000016212463,2.0,0.0,4.0,0.305188626050949,-0.104,11.0,0.1286551207304,-0.188027054071426,21.8407230377197,0.0,1.06903564929962,0.708052039146423,6.69421482086182,0.112496584653854,0.0,150.072997093201,0.646330416202545,0.0,1.0,4.44444465637207,-0.0670111775398254,0.0,0.0,1.49162459373474,-0.105968192219734,1.38388347625732,0.707435607910156,0.0,0.880576372146606,0.0,113.522079467773,0.0445025973021984,6.0,1.0,0.115432038903236,-141.305953979492,3.20918464660645,6.0,0.0,-28.2196826934814,0.31678780913353,1.70274019241333,1.31551885604858,0.0141421351581812,0.0,0.94076257944107,0.000207360004424118,94.9792861938477,8.0134801864624,0.0,0.495105147361755,38.9272994995117,0.75,5.0,85.4899978637695,0.965489387512207,0.1898432970047,0.192866832017899,103.0,0.280386239290237,106.513488769531,5.6669864654541,0.0,0.333333343267441,0.0640766695141792,132.582046508789,0.292564392089844,0.0,0.0158113874495029,6.70043563842773,0.0,0.0,-0.364167839288712,1.53932952880859,0.0,331.059997558594,0.755223333835602,-0.0727265998721123,0.0,2.0,0.236371263861656,40.1916,0.566054046154022,3.0,14.4033708572388,16.0169315338135,12.2423791885376,0.5,1.0,12.0,0.333333343267441,-0.394360452890396,14.017219543457,11.6019802093506,22.0,1.03097522258759,1.35000002384186,15.2938442230225,11.0,1.41421353816986,11.9989995956421,14.708324432373,6.69421487603306,0.0,0.402368932962418,0.407361775636673,2.0,4.44444444444444,0.465684592723846,0.0,3.72296214103699,0.0,1.10520946979523,0.0,2.73259806632996,1.31037068367004,0.117851130664349,0.164163246750832,1.0,1.95284569263458,6.0,4.0,30.3532466888428,0.0,0.925528645515442,0.244776695966721,160.980072021484,5.0,0.284517794847488,482.990905761719,274.502166748047,0.0,0.0
+InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,1.79964232444763,117.394569396973,71.7936782836914,0.436577707529068,14.6164236068726,9.97797012329102,0.5,0.0,34.2591857910156,0.0,14.8159999847412,11.1241140365601,0.0,439.332580566406,699.306030273438,0.0,17.7992458343506,6.28609991073608,12.0,12.0,9.58401584625244,-555.173706054688,9.23,0.0,25.9881248474121,-43.9445953369141,9.27099990844727,0.0,0.0,0.0,0.318356186151505,11.1039,19.3263893127441,0.115469813346863,-0.0405459180474281,52.4220008850098,0.0,6.86149024963379,0.834596693515778,7.08692455291748,-0.182170793414116,22.3797340393066,959.17098903656,0.0,0.0,0.0,3.2544379234314,-0.0133869862183928,0.0,0.03125,9.97192478179932,0.0755528509616852,14.8875532150269,0.130679026246071,0.319626659154892,0.165135845541954,0.0,617.997619628906,0.0140357483178377,1.0,0.0,2.55701327323914,-780.948303222656,13.2280530929565,1.0,0.0,-61.8157043457031,0.239429712295532,11.8301153182983,1.8531106710434,2.12901735305786,0.0,14.5842199325562,39.5150527954102,11.5908975601196,12.7948894500732,0.0,7.79506397247314,137.528106689453,1.0,2.0,9.22999954223633,0.0,0.100675337016582,4.34945487976074,368.0,0.304773569107056,66.0418395996094,9.46435451507568,0.0,0.0,2.70060682296753,83.455436706543,0.86932098865509,0.0,1.34049153327942,7.09330797195435,0.0740740746259689,0.0,-1.09853935241699,1.36669051647186,0.422748655080795,70.1100006103516,0.983695387840271,-0.0869545266032219,0.0,0.0,0.155495092272758,129.958,0.501166820526123,0.0,456.355377197266,78.927360534668,81.1909408569336,0.0833333333333333,0.0,46.0,0.0,-0.302632331848145,151.381881713867,2.77520537376404,23.0,1.47742342948914,1.57000005245209,537.89453125,19.3263888888889,0.0,11.9988374710083,493.314270019531,7.08692476260044,12.0,2.19666647911072,0.428945958614349,0.0,3.25443786982249,1.15562784671783,0.0,10.1545791625977,0.0,0.0,0.0,9.88047313690186,0.0,1.20315861701965,0.144832104444504,0.0,6.56309461593628,13.0,0.0,72.9658584594727,0.0,4.59918737411499,0.0163046102970839,-525.098266601562,2.0,3.18065547943115,898.342834472656,92.8993148803711,0.0,1.0
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.246399641036987,282.478790283203,51.5349960327148,0.527145981788635,6.88895463943481,20.1091270446777,0.5,10.0,10.1952219009399,0.0,13.5080699920654,0.0719958618283272,0.0,49.3399848937988,259.676940917969,0.0,0.0414556711912155,-1.46920001506805,0.0,0.0,2.96630382537842,-55.1287651062012,83.34,1.0,0.0254543796181679,-12.0041990280151,-1.74500000476837,1.0,0.0,3.0,0.35296893119812,-1.7748,10.0,0.0527053102850914,-0.100357033312321,20.0739307403564,0.0,0.492799282073975,0.80750834941864,7.11111116409302,-0.127072513103485,0.0,136.065997123718,0.543690204620361,0.0,1.0,7.0,0.0137762976810336,0.0,0.0,0.348461717367172,0.0797282829880714,0.246399641036987,0.661851704120636,0.0,0.739502966403961,0.0,129.167449951172,0.0526438094675541,4.0,2.0,0.0645497217774391,-144.32194519043,2.98719310760498,4.0,0.0,-31.4258689880371,0.353002548217773,1.70863246917725,0.851104617118835,0.0,0.0,0.906039774417877,2.15854859352112,122.307693481445,8.77520084381104,0.0,0.445021569728851,33.4347991943359,1.0,6.0,78.7600021362305,0.0,0.257008939981461,0.216836333274841,109.0,0.387728691101074,96.5722808837891,7.46159648895264,0.0,0.0,0.0975546464323997,107.902557373047,0.338148295879364,0.0,0.0353217720985413,7.68137788772583,0.0,1.0,-0.377821326255798,1.66334676742554,0.0,271.049987792969,0.679809927940369,-0.0822699815034866,0.0,3.0,0.287198930978775,36.2982,0.524264633655548,4.0,13.0433835983276,16.0169315338135,10.7162055969238,0.666666666666667,0.0,8.0,0.25,-0.394452631473541,11.0482978820801,9.50019073486328,20.0,0.462499707937241,1.46000003814697,10.3244895935059,10.0,0.0,11.9989995956421,7.57763814926147,7.11111111111111,0.0,0.288675129413605,0.611936092376709,1.0,7.0,1.11539673805237,1.0,3.3627552986145,0.0,2.94168281555176,0.0,2.24740028381348,1.59054148197174,0.0,0.0969897583127022,0.0,1.12370014190674,4.0,3.0,21.9075736999512,0.0,0.669575989246368,0.320190072059631,123.649726867676,6.0,0.378354996442795,426.800720214844,252.817184448242,0.0,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,292.770874023438,50.4673194885254,0.334937065839767,8.39773941040039,18.4341163635254,0.5,11.0,20.4562301635742,0.0,22.6784496307373,0.504617691040039,0.0,92.993782043457,376.37939453125,0.0,0.386088639497757,1.03320002555847,0.0,0.0,3.13474416732788,-117.06867980957,54.57,2.0,0.272350877523422,-14.1794424057007,1.20700001716614,0.0,0.0,0.0,0.62253075838089,2.6804,11.0,0.0778584852814674,-0.606948912143707,22.9055519104004,0.0,2.12078189849854,0.729863286018372,4.79289960861206,0.545852959156036,0.0,213.919996261597,0.0,0.0,1.0,4.44444465637207,-0.253500878810883,1.5,0.0,1.92951393127441,-0.153742998838425,1.3216780424118,0.525390565395355,0.0,0.661407470703125,0.0,210.085037231445,0.0416450649499893,4.0,1.0,0.553819298744202,-264.473358154297,3.57076072692871,4.0,0.0186432246118784,-32.033203125,0.227560520172119,2.79270768165588,3.01781415939331,0.0,0.0,1.21125984191895,1.06750226020813,66.2688827514648,8.67974090576172,0.25,0.517270445823669,42.2757987976074,1.0,4.0,54.5699996948242,0.5,0.363705605268478,0.284269422292709,94.0,0.180842518806458,102.943717956543,4.98613500595093,0.0,0.400000005960464,0.146458253264427,129.594512939453,0.474609404802322,0.0,0.0,8.15983009338379,0.0,0.0,-0.597479701042175,1.25241148471832,0.0,179.070007324219,0.85029000043869,-0.0723671689629555,1.5,2.0,0.457887351512909,42.4985,0.440466374158859,0.0,35.1737976074219,34.970157623291,24.6407566070557,0.4,0.0,12.0,0.0,-0.287472993135452,34.3316535949707,3.13664197921753,18.0,0.675791501998901,1.12999999523163,22.4316387176514,11.0,0.0,11.9985990524292,22.2203903198242,4.79289940828402,0.0,1.33502495288849,0.477007985115051,0.0,4.44444444444444,0.320574879646301,0.0,4.45028877258301,0.0,0.0,0.176776692271233,3.03234791755676,1.0,0.0,0.34768483042717,2.0,1.24069023132324,7.0,4.0,39.304759979248,2.0,0.901047587394714,0.149710029363632,22.4781932830811,4.0,0.40824830532074,557.244201660156,232.563232421875,0.0,3.0
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,143.431259155273,28.7401142120361,0.480403959751129,6.38538599014282,13.7002429962158,0.400000005960464,7.0,5.74021482467651,0.0,10.3636560440063,0.157735019922256,0.0,20.3492622375488,233.246215820312,0.0,0.085546188056469,-0.448599994182587,0.0,0.0,3.01596093177795,-14.0011787414551,52.9,0.0,0.0182574186474085,-4.22476625442505,-0.984000027179718,1.0,0.0,2.0,0.158046767115593,-0.4081,7.0,0.164333686232567,-0.059879194945097,14.4183435440063,0.0,0.492799282073975,0.530952453613281,4.16666650772095,-0.0158050321042538,0.0,96.0449981689453,0.200000002980232,0.0,0.0,3.83999991416931,0.0271127112209797,0.0,0.0,0.40824830532074,-0.0589582063257694,0.20412415266037,0.74211174249649,0.0,0.510605216026306,0.0,72.4419403076172,0.0487719029188156,4.0,1.0,0.141421362757683,-49.8432121276855,1.96224331855774,4.0,0.0,-15.0398712158203,0.573127329349518,1.18651235103607,1.12439095973969,0.0,0.0,0.562991499900818,0.201241955161095,47.6581993103027,4.49784135818481,0.0,0.185546189546585,26.3428001403809,0.666666686534882,3.0,52.9000015258789,0.81649661064148,0.304902225732803,0.0182574186474085,45.0,0.189261317253113,58.5580291748047,2.6343035697937,0.0,0.0,0.0,40.2904777526855,0.257888227701187,0.0,0.0,3.84845876693726,0.0,0.0,-0.177438333630562,1.69178760051727,0.0,154.039993286133,0.830340147018433,-0.0535408854484558,0.0,2.0,0.173584669828415,25.5108,0.600973546504974,2.0,9.26891422271729,16.0168704986572,7.57791662216187,0.5,1.0,5.0,0.0,-0.394351631402969,7.38411378860474,11.8334617614746,15.0,0.739146888256073,1.35000002384186,6.38383531570435,7.0,1.0,11.9989995956421,4.21764993667603,4.16666666666667,0.0,0.288675129413605,0.610410094261169,1.0,3.84,8.23572063446045,0.0,2.30209517478943,0.0,1.0,0.0,1.47839784622192,0.0,0.0,0.249984562397003,1.0,0.696923434734344,3.0,2.0,12.4273996353149,0.0,0.20412415266037,0.169659838080406,136.020538330078,3.0,0.0,193.274475097656,208.462478637695,0.0,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,67.9079513549805,36.8500061035156,0.249254256486893,7.11486625671387,11.0786876678467,0.5,5.0,2.65810132026672,0.0,5.21282815933228,0.0,0.0,70.8231887817383,378.625305175781,0.0,0.0,1.51820003986359,0.0,0.0,5.25948715209961,-25.1052474975586,0.0,1.0,0.0,-9.7576732635498,2.09899997711182,0.0,0.0,1.0,0.0772592276334763,1.9777,5.0,0.0819505006074905,-0.0332078598439693,12.3071718215942,0.0,0.0,0.922166585922241,4.0,0.0113530382514,0.0,106.938997268677,0.0,0.0,0.0,4.0,-0.0365978591144085,0.0,0.0,0.0,0.0198230687528849,0.0,0.50596672296524,0.0,0.179353967308998,0.0,187.053497314453,0.0292602945119143,0.0,0.0,0.0,-66.3063125610352,2.19801902770996,0.0,0.0,-25.7713184356689,0.476484477519989,1.0765768289566,0.750237047672272,0.0,0.0,0.534522473812103,2.30493116378784,0.0,3.40789270401001,0.0,0.303045749664307,25.2765998840332,1.0,1.0,0.0,0.0,0.231378927826881,0.0,24.0,0.273426949977875,72.5339279174805,2.37837719917297,0.0,0.0,0.0,25.7116680145264,0.49403327703476,0.0,0.0,4.19467163085938,0.0,0.0,-0.175123825669289,1.18125581741333,0.0,44.0200004577637,1.0,-0.0680654942989349,0.0,3.0,0.087548516690731,25.713,0.497304528951645,1.0,20.4255065917969,34.9701538085938,7.90347480773926,0.25,0.0,2.0,0.0,-0.1925930082798,6.90347480773926,36.1017227172852,9.0,0.279278516769409,1.57000005245209,5.90347480773926,5.0,0.0,11.9986352920532,8.71275329589844,4.0,1.0,0.0,0.434697031974792,0.0,4.0,11.6038112640381,0.0,1.35355341434479,0.0,2.38110160827637,0.0,0.70710676908493,0.0,0.0,0.220146894454956,0.0,0.353553384542465,2.0,0.0,6.56432390213013,2.0,0.0,0.0,4.51829767227173,1.0,0.0,134.214263916016,191.571792602539,0.0,0.0
+InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.955023646354675,351.756042480469,64.1355514526367,0.191810116171837,10.8838262557983,16.840648651123,0.5,8.0,27.3906803131104,0.0,14.9608631134033,0.932685673236847,0.0,117.45516204834,333.239501953125,0.0,1.08678328990936,1.0194000005722,6.0,2.0,4.26273488998413,-173.731231689453,66.43,1.0,1.02071511745453,-22.7803134918213,1.22800004482269,1.0,1.0,0.0,0.501053929328918,0.906599999999999,14.0625,0.0654990673065186,-0.214857488870621,31.6191368103027,0.0,2.33566164970398,0.88913494348526,6.66666650772095,-0.00435157911852002,3.71151256561279,276.020994186401,0.814325273036957,0.0,3.0,4.42361116409302,0.0099865747615695,0.381571412086487,0.0277777779847383,3.09955525398254,-0.125790327787399,3.64803600311279,0.493730992078781,0.0252291187644005,0.730291426181793,0.0,243.85221862793,0.0349633805453777,3.0,2.0,0.538583755493164,-360.688690185547,5.12492561340332,4.0,0.0,-47.2949028015137,0.235716879367828,3.74247550964355,1.96126103401184,0.0748741030693054,4.0,2.40836000442505,1.03917634487152,148.425827026367,12.1297779083252,0.0,1.47898554801941,66.7221984863281,1.0,4.0,63.5999984741211,1.22089838981628,0.192733287811279,0.741328060626984,236.0,0.329608350992203,114.546325683594,9.37402725219727,0.0,0.962657153606415,0.363948464393616,169.428695678711,0.506268978118896,0.0,0.215779185295105,8.11155605316162,0.0833333358168602,0.0,-0.748836755752563,1.22922265529633,0.107038088142872,385.049987792969,0.691848635673523,-0.0981903821229935,0.0,4.0,0.304283171892166,60.028,0.584441244602203,0.0,62.3559684753418,78.9183349609375,23.3131351470947,0.25,0.0,21.0,0.0,-0.349045783281326,35.0723724365234,4.53124046325684,25.0,0.794489204883575,2.11999988555908,42.4919700622559,14.0625,0.0,11.9962329864502,47.0218544006348,6.66666666666667,8.0,1.20719146728516,0.452971279621124,0.0,4.42361111111111,0.794017434120178,0.0,6.65500354766846,0.0,3.83851957321167,0.0,4.95308971405029,10.4897899627686,0.232307806611061,0.161689773201942,1.0,3.54509949684143,14.0,3.0,54.1270751953125,0.0,2.34703993797302,0.308151364326477,-6.03912305831909,4.0,1.4365941286087,712.444702148438,237.813095092773,0.0,1.0
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,159.452835083008,27.2473945617676,0.46451535820961,7.69400882720947,12.6623830795288,0.5,9.0,11.7275142669678,0.0,12.55006980896,0.156294882297516,0.0,50.0551643371582,380.821044921875,0.0,0.162123441696167,1.32439994812012,0.0,0.0,3.34783816337585,-32.0050048828125,32.67,2.0,0.0804737880825996,-5.55427932739258,0.9549999833107,0.0,0.0,2.0,0.0672189965844154,1.3418,9.0,0.0967525616288185,-0.0429956614971161,20.2299308776855,0.0,0.492799282073975,0.841713070869446,6.125,0.0416407063603401,0.0,116.078997612,0.0,0.0,0.0,4.5,-0.0338809154927731,0.0,0.0,0.679412364959717,0.000680255121551454,0.492799282073975,0.654850721359253,0.0,0.418708026409149,0.0,131.440124511719,0.0332502201199532,3.0,1.0,0.100000001490116,-84.042106628418,2.64802289009094,3.0,0.0,-14.5850114822388,0.243063971400261,1.53059780597687,1.47528862953186,0.0,0.0,0.795167148113251,1.75403535366058,0.0,7.11455488204956,0.16666667163372,0.439246505498886,38.3759002685547,1.0,5.0,32.6699981689453,3.18108296394348,0.0909933969378471,0.152549713850021,70.0,0.271914035081863,94.9695129394531,4.95091485977173,0.0,0.0,0.0372678004205227,60.7229957580566,0.345149308443069,0.0,0.0,4.82210206985474,0.0,0.0,-0.220686614513397,1.25613021850586,0.0,252.029998779297,1.0,-0.0382988564670086,0.0,3.0,0.174141317605972,37.762,0.488135367631912,2.0,10.4944448471069,16.0168170928955,9.24582481384277,0.625,1.0,8.0,0.0,-0.275003045797348,9.21820735931396,0.515435397624969,19.0,0.688351392745972,1.78999996185303,9.32892513275146,9.0,1.0,11.9989995956421,7.99655437469482,6.125,2.0,0.20412415266037,0.30347952246666,1.0,4.5,1.63653671741486,0.0,2.85162401199341,0.0,2.94168281555176,0.0,1.9711971282959,0.0,0.0,0.207362040877342,0.0,1.3690824508667,3.0,1.0,23.8698081970215,,0.696923434734344,0.0,117.940811157227,5.0,0.144337564706802,243.494934082031,249.380935668945,0.0,0.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,173.939727783203,29.5088577270508,0.483798801898956,6.88876247406006,11.111988067627,0.400000005960464,8.0,7.24412393569946,0.0,12.55006980896,0.221034348011017,1.0,27.4870681762695,280.543212890625,0.0,0.269662320613861,-0.459300011396408,0.0,0.0,3.09585380554199,-19.85813331604,52.9,0.0,0.099662408232689,-5.98391819000244,-0.523999989032745,1.0,0.0,2.0,0.148202463984489,-0.0196,8.0,0.156543299555779,-0.0514361634850502,17.5119304656982,0.0,0.6910440325737,0.719614148139954,3.9375,-0.0150112127885222,0.0,108.055997848511,0.200000002980232,0.0,0.0,5.0,0.0180034972727299,0.0,0.0,0.902368903160095,-0.0496573746204376,0.666666686534882,0.740196526050568,0.0,0.534757733345032,0.0,84.5058288574219,0.0341625288128853,4.0,1.0,0.323995530605316,-61.0515518188477,2.38981294631958,4.0,0.0,-18.3968696594238,0.541738331317902,1.77089428901672,1.35930562019348,0.0,0.0,0.667832374572754,0.210956484079361,44.7250862121582,5.0236120223999,0.25,0.41572168469429,30.9272003173828,0.666666686534882,3.0,52.9000015258789,1.0,0.290908664464951,0.048240453004837,54.0,0.179655030369759,78.3124008178711,2.87789344787598,0.0,1.15470051765442,0.0,56.5770797729492,0.259803473949432,0.0,0.0,3.61437749862671,0.0,0.0,-0.187695980072021,1.75523018836975,0.0,233.039993286133,0.862497866153717,-0.0565590597689152,0.0,3.0,0.173602670431137,30.1058,0.58632230758667,1.0,10.2689142227173,16.0168704986572,8.5779161453247,0.428571428571429,1.0,6.0,0.0,-0.391398727893829,9.71620559692383,16.415491104126,18.0,0.78641277551651,1.46000003814697,7.55002069473267,8.0,1.0,11.9989995956421,6.38383531570435,3.9375,0.0,0.696923434734344,0.685109078884125,1.0,5.0,4.19594287872314,1.0,3.14296913146973,0.0,0.0,0.0,1.57069683074951,1.0,0.0,0.27058333158493,2.0,0.971404492855072,3.0,2.0,15.3441333770752,0.0,0.333333343267441,0.137502148747444,156.256637573242,3.0,0.0,234.991287231445,240.762466430664,0.0,0.0
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.144337564706802,200.881591796875,53.5862350463867,0.162984326481819,7.13620710372925,18.7736434936523,0.5,2.0,6.351646900177,0.0,9.36203479766846,0.292250484228134,0.0,56.383415222168,231.943893432617,0.0,0.281288683414459,-0.400299996137619,0.0,0.0,3.23154306411743,-55.4085426330566,82.33,1.0,0.250691950321198,-12.5576934814453,-0.819000005722046,1.0,0.0,1.0,0.327274858951569,-0.1765,8.10000038146973,0.0554235763847828,-0.223497062921524,16.0799655914307,0.0,1.40924251079559,0.671822369098663,3.40828394889832,0.220686107873917,0.5,138.061997413635,0.655185341835022,0.0,2.0,1.99111115932465,-0.232845887541771,0.0,0.025000000372529,1.94750583171844,0.0812979564070702,2.06838130950928,0.566684365272522,0.032566886395216,0.556886374950409,0.0,156.306793212891,0.0520445257425308,6.0,2.0,0.182246178388596,-153.604248046875,2.65090656280518,6.0,0.0,-34.8125915527344,0.353954076766968,1.76539707183838,1.56658208370209,0.0129099441692233,0.0,1.09128057956696,0.160240083932877,128.778839111328,5.04898118972778,0.0,0.601315200328827,31.1375007629395,1.0,1.0,82.3300018310547,0.0,0.35262069106102,0.336528807878494,84.0,0.225724682211876,73.7374801635742,3.20256662368774,0.0,0.0,0.104134857654572,72.4625549316406,0.433315604925156,0.0,0.0136930635198951,6.7720799446106,0.0680413842201233,0.0,-0.425823569297791,1.03975570201874,0.184195280075073,135.059997558594,0.642997741699219,-0.0965078994631767,0.0,0.0,0.413053452968597,27.5492,0.441304534673691,2.0,13.4033708572388,16.0061435699463,12.2423791885376,0.1,1.0,12.0,0.333333343267441,-0.347872674465179,16.5706844329834,12.6002626419067,15.0,0.279832601547241,1.24000000953674,15.40456199646,8.1,1.41421353816986,11.9887866973877,10.4862394332886,3.40828402366864,0.0,0.6910440325737,0.435466796159744,2.0,1.99111111111111,2.5838406085968,1.0,4.06383609771729,0.0,1.0,0.0,3.13352584838867,2.14913988113403,0.117851130664349,0.310276865959167,0.0,2.33458280563354,8.0,4.0,12.8045711517334,0.0,1.39430165290833,0.357002258300781,48.1091461181641,1.0,0.830066502094269,354.48583984375,204.415939331055,1.0,0.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.59160703420639,256.123443603516,36.1044235229492,0.346715003252029,8.87401103973389,14.0043973922729,0.5,6.0,20.1280975341797,0.0,16.0432777404785,0.673308968544006,0.0,86.984489440918,399.715118408203,0.0,0.459647655487061,0.902199983596802,6.0,2.0,4.76735353469849,-87.5541534423828,32.34,0.0,0.55603301525116,-9.91035461425781,0.754000008106232,0.0,0.0,0.0,0.261200189590454,2.4335,11.0769233703613,0.0412861555814743,-0.227284252643585,28.3567237854004,0.0,1.99129748344421,0.731638610363007,5.02422142028809,0.191924899816513,0.965489387512207,187.564995765686,0.0,0.0,1.0,3.70370364189148,-0.0961920469999313,0.0,0.0277777779847383,1.60202610492706,-0.00862500723451376,2.31512570381165,0.567437410354614,0.0453859269618988,0.571153581142426,0.0,193.974838256836,0.0312297139316797,3.0,1.0,0.541565895080566,-195.245193481445,4.21047210693359,3.0,0.0,-22.100025177002,0.259276390075684,3.26790857315063,1.68771731853485,0.0456435456871986,4.0,1.75364923477173,0.81396484375,48.7167167663574,11.1557903289795,0.5,0.89448881149292,56.3357009887695,1.0,3.0,32.3400001525879,1.46059346199036,0.276717275381088,0.660433828830719,157.0,0.355570703744888,114.10661315918,9.007493019104,0.0,1.56827390193939,0.272253513336182,114.853904724121,0.432562589645386,0.0,0.112152680754662,6.2800178527832,0.0833333358168602,1.0,-0.435395479202271,1.50305950641632,0.142258897423744,420.040008544922,0.891362071037292,-0.0492829084396362,0.0,0.0,0.278573483228683,54.1577,0.587347030639648,0.0,22.2071990966797,34.9688529968262,16.1147556304932,0.230769230769231,1.0,15.0,0.0,-0.261067926883698,22.7027645111084,6.97778272628784,24.0,0.460579693317413,2.00999999046326,20.730676651001,11.0769230769231,0.5,11.8500003814697,13.1144771575928,5.0242214532872,6.0,1.0618349313736,0.568997502326965,0.0,3.7037037037037,1.45329833030701,0.0,5.5829005241394,0.0,3.30192732810974,0.0,3.97861790657043,6.29469060897827,0.235702261328697,0.151286214590073,2.0,2.36276650428772,10.0,3.0,38.2856674194336,1.0,2.03083920478821,0.10863795876503,60.4821624755859,3.0,1.00364136695862,451.368621826172,254.457000732422,0.0,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,41.8850288391113,41.7314300537109,0.400000005960464,6.53172636032104,14.3933076858521,0.5,2.0,0.901275336742401,0.0,3.0264139175415,0.0,0.0,59.5121383666992,324.193969726562,0.0,0.0,1.07290005683899,0.0,0.0,4.95766448974609,-17.7257099151611,0.0,0.0,0.0,-8.86285495758057,1.51900005340576,0.0,0.0,0.0,0.104592353105545,1.4215,3.0,0.188353389501572,-0.0697282329201698,7.45358610153198,0.0,0.0,0.617235898971558,2.0,0.0174320582300425,0.0,82.9169979095459,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.433766335248947,0.0,0.129197433590889,0.0,183.569549560547,0.0443972088396549,0.0,0.0,0.0,-54.6762466430664,1.60356748104095,0.0,0.0,-27.3381233215332,0.5,0.909137308597565,0.569903910160065,0.0,0.0,0.0,1.15111446380615,0.0,1.69786155223846,0.0,0.0,16.4382991790771,1.0,0.0,0.0,0.0,0.500762104988098,0.0,6.0,0.106990084052086,45.5895919799805,0.808159649372101,0.0,0.0,0.0,13.5788745880127,0.566233694553375,0.0,0.0,4.66622352600098,0.0,0.0,-0.168652877211571,1.60664367675781,0.0,10.0200004577637,1.0,-0.0843264386057854,0.0,0.0,0.185354650020599,16.573,0.400000005960464,1.0,18.4255065917969,34.9701538085938,5.90347480773926,0.0,0.0,0.0,0.0,-0.18513411283493,8.71275329589844,40.5810012817383,5.0,0.319797992706299,1.35000002384186,0.0,3.0,0.0,11.9994735717773,0.0,2.0,0.0,0.0,0.806643664836884,0.0,0.0,26.362642288208,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.335659831762314,0.0,0.0,0.0,0.0,2.74642729759216,2.0,0.0,0.0,-42.9451141357422,0.0,0.0,96.561279296875,140.624435424805,0.0,0.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.811367690563202,294.997161865234,49.5588798522949,0.487273126840591,7.80551290512085,7.3410587310791,0.5,17.0,21.8786163330078,0.0,21.9544849395752,0.396531909704208,0.0,122.595115661621,473.112274169922,0.0,0.386255383491516,0.953599989414215,0.0,0.0,3.11112141609192,-169.006195068359,32.67,0.0,0.248388692736626,-19.9737682342529,4.00699996948242,0.0,0.0,4.0,0.571073532104492,3.6548,17.0,0.084478922188282,-0.34615957736969,28.42551612854,0.0,1.99279928207397,0.816820621490479,7.43801641464233,0.136004030704498,0.0,254.088992118835,0.0,0.0,0.0,12.25,0.00148752145469189,0.0,0.0,2.15552163124084,-0.1936144977808,1.41644966602325,0.452297478914261,0.0,0.62352466583252,6.0,259.124786376953,0.0155165260657668,3.0,1.0,0.457040697336197,-357.22216796875,4.85602998733521,3.0,0.0381801761686802,-42.2178192138672,0.124020770192146,3.47277474403381,2.31853175163269,0.0,0.0,1.86842572689056,0.909352958202362,0.0,9.5302562713623,0.0,1.11748695373535,42.5970993041992,1.0,9.0,32.6699981689453,0.0,0.282481223344803,0.577647268772125,250.0,0.254179924726486,101.240104675293,6.40661811828613,0.0,0.0,0.370777666568756,139.566787719727,0.547702491283417,0.0,0.178276523947716,3.47314500808716,0.0,0.0,-0.755047380924225,1.38071000576019,0.0,512.090026855469,1.0,-0.0892342552542686,0.0,4.0,0.410350888967514,47.946,0.511798977851868,6.0,27.5067100524902,19.0038166046143,20.736536026001,0.5625,1.0,16.0,0.0,-0.191950872540474,35.7211837768555,5.00042247772217,29.0,0.805105745792389,1.35000002384186,20.8196353912354,17.0,1.0,11.9974756240845,19.8196353912354,7.43801652892562,0.0,3.32544445991516,0.381637841463089,1.0,12.25,0.0,4.0,8.18005084991455,0.0,6.12046384811401,0.70710676908493,3.65564846992493,0.0,0.0,0.243281170725822,0.0,2.39472055435181,3.0,1.0,43.3678703308105,0.0,1.39384686946869,0.0,-45.1372909545898,9.0,1.18459379673004,652.219360351562,213.987487792969,0.0,0.0
+InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,2.2660276889801,654.694274902344,82.1546249389648,0.396185517311096,10.0957374572754,33.0603256225586,0.461538463830948,3.0,51.8983192443848,0.0,21.5064830780029,0.935856699943542,0.0,162.503280639648,390.793670654297,0.0,1.18002331256866,-0.744799971580505,12.0,6.0,3.39343595504761,-302.688934326172,77.32,0.0,1.25627017021179,-30.2175807952881,5.04400014877319,0.0,0.0,0.0,0.773589551448822,3.3054,18.3402652740479,0.0389572829008102,-0.5117227435112,41.5695152282715,0.0,2.83955383300781,0.808949291706085,9.33333301544189,0.0887652561068535,5.26933193206787,284.18599319458,0.0769230797886848,0.0,0.0,4.75,0.190553590655327,0.565685451030731,0.0481125228106976,4.52105855941772,-0.331035315990448,6.01738595962524,0.571051776409149,0.0652146935462952,1.0636773109436,0.0,264.017974853516,0.0537128821015358,6.0,2.0,0.413617253303528,-491.776641845703,6.25348806381226,6.0,0.0,-49.0942993164062,0.185992956161499,4.17943716049194,3.19746589660645,0.0582068078219891,6.0,3.02496814727783,0.554727017879486,224.707153320312,16.7839298248291,0.111111111938953,1.99745404720306,86.2967987060547,0.857142865657806,5.0,77.3199996948242,2.94648861885071,0.181154012680054,1.32508969306946,436.0,0.32790133357048,216.337997436523,12.9326066970825,0.0,2.7623987197876,0.720633685588837,402.964874267578,0.428948193788528,0.0,0.410250902175903,20.3486576080322,0.136082768440247,0.0,-0.7989861369133,1.53102385997772,0.271017521619797,763.059997558594,0.634919822216034,-0.0797631666064262,0.142857149243355,0.0,0.338548570871353,80.545,0.521902322769165,0.0,25.8178520202637,15.9992961883545,25.6572933197021,0.217391304347826,0.0,34.0,0.111111111938953,-0.375430852174759,33.100040435791,1.71088838577271,34.0,0.65385627746582,2.55999994277954,37.7642250061035,18.3402646502836,0.0,11.9961776733398,35.9856605529785,9.33333333333333,10.0,1.0,0.612936019897461,2.0,4.75,3.88538789749146,0.0,8.58043003082275,0.0,7.4118709564209,0.0,7.39518117904663,16.784143447876,0.25,0.190507590770721,2.0,6.08401489257812,20.0,4.0,95.7202301025391,0.0,4.89532232284546,0.365080177783966,87.4648818969727,5.0,3.27899479866028,1146.47094726562,351.482849121094,0.0,2.0
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,1.35123538970947,951.056701660156,105.015808105469,0.42685067653656,9.42023468017578,47.4609451293945,0.444444447755814,1.0,24.8194179534912,0.0,22.707311630249,1.15856325626373,5.0,84.9470138549805,227.411087036133,0.0,1.46273601055145,-1.73510003089905,6.0,0.0,4.30835771560669,-242.901611328125,144.71,0.0,1.59013366699219,-28.8847312927246,-1.72200000286102,4.0,0.0,2.0,0.764472544193268,-2.9253,13.4320983886719,0.0973759442567825,-0.429035246372223,33.1586875915527,0.0,3.43322372436523,0.800910890102386,5.32544374465942,0.161953657865524,5.9316611289978,232.110995292664,1.24381601810455,0.0453609228134155,1.0,2.55999994277954,-0.234380409121513,1.24080646038055,0.115754850208759,5.33153676986694,0.157591789960861,7.08817863464355,0.662731766700745,0.145443856716156,1.89504742622375,0.0,169.262893676758,0.094569280743599,8.0,0.0,0.55485999584198,-483.998565673828,5.19533109664917,9.0,0.0,-57.554859161377,0.137538269162178,3.9709734916687,2.60365724563599,0.111196331679821,0.0,2.87000226974487,3.01057195663452,274.453247070312,9.83089351654053,0.0,1.90305685997009,51.6804008483887,0.800000011920929,2.0,141.300003051758,0.0,0.0746685117483139,1.16443407535553,240.0,0.228334724903107,166.920791625977,6.26994371414185,0.0,0.0,0.610032260417938,477.301422119141,0.337268233299255,0.078567422926426,0.29176852107048,23.8189563751221,0.326092690229416,2.0,-0.964401185512543,1.44945573806763,0.601661562919617,884.090026855469,0.453132599592209,-0.114682108163834,0.0,0.0,0.17237862944603,50.5509,0.52134782075882,2.0,22.3122978210449,16.0,21.3220348358154,0.111111111111111,1.0,27.0,0.5,-0.408791244029999,32.283260345459,3.73283791542053,33.0,0.95729261636734,1.35000002384186,35.1358375549316,13.4320987654321,1.0,11.9962921142578,29.1673641204834,5.32544378698225,0.0,1.34810972213745,0.501257300376892,0.0,2.56,2.42982769012451,3.0,7.34548091888428,0.0,0.200000002980232,0.0,6.39535140991211,4.27112150192261,0.437684178352356,0.264844417572021,0.0,5.02612113952637,4.0,9.0,50.2779083251953,0.0,3.58379697799683,0.546867370605469,163.338531494141,2.0,2.41229176521301,1435.05529785156,332.601440429688,2.0,1.0
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.300789654254913,194.246505737305,17.9305934906006,0.549179315567017,8.77504348754883,9.88409900665283,0.333333343267441,1.0,12.3756675720215,0.0,19.9961051940918,1.40452194213867,2.0,25.0768356323242,347.409606933594,0.333333343267441,1.58225953578949,0.0266999993473291,0.0,0.0,3.37713432312012,-17.4684715270996,37.11,0.0,1.71770644187927,-2.81960248947144,0.517000019550323,0.0,0.0,4.0,0.157453954219818,0.7822,9.09090900421143,0.204953864216805,-0.0850270092487335,26.4238948822021,0.0,2.11262774467468,0.510291814804077,3.59999990463257,-0.0320557951927185,0.5,142.096997261047,0.0,0.0,0.0,1.9753086566925,0.0512915141880512,0.0,0.0333333350718021,2.67232036590576,-0.0342541374266148,3.43565249443054,0.795774281024933,0.114907123148441,0.554334700107574,0.0,71.5634994506836,0.0282069388777018,3.0,1.0,0.614219546318054,-49.8509864807129,3.94983816146851,3.0,0.0,-8.04649543762207,0.427636295557022,3.31675934791565,2.21956753730774,0.210818514227867,0.0,2.45592308044434,0.000712890003342181,3.00414800643921,6.22574329376221,0.908560276031494,1.44320571422577,45.269401550293,0.5,1.0,35.9099998474121,2.0800838470459,0.0682967007160187,0.770496428012848,99.0,0.0788987427949905,97.7129592895508,2.73018550872803,0.0,3.30192732810974,0.393541038036346,68.066650390625,0.204225718975067,0.0,0.0960515365004539,3.46352434158325,0.0555555559694767,0.0,-0.14226321876049,1.63425755500793,0.205950379371643,566.039978027344,0.991426825523376,-0.0229628402739763,0.0,0.0,0.173829406499863,40.5781,0.505226016044617,2.0,12.8544330596924,16.0168170928955,12.7443799972534,0.0909090909090909,2.0,15.0,0.0,-0.297927230596542,16.8829479217529,1.28468263149261,26.0,1.27599012851715,1.78999996185303,16.6889133453369,9.09090909090909,1.0,11.9989995956421,10.5227279663086,3.6,0.0,0.867978751659393,0.579852223396301,1.0,1.97530864197531,0.976017475128174,2.0,4.55936288833618,0.0,0.5,0.0,3.78272390365601,2.30940103530884,0.272165536880493,0.356514483690262,3.0,2.47126626968384,3.0,2.0,26.3336963653564,0.0,1.70471298694611,0.00857314560562372,207.286743164062,1.0,0.922798097133636,244.097503662109,278.850250244141,1.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,75.6908721923828,17.8966808319092,0.394724160432816,6.85875415802002,5.29192686080933,0.5,7.0,5.72978925704956,0.0,11.0948629379272,0.40510755777359,1.0,34.856746673584,306.029632568359,0.0,0.179500222206116,-0.394499987363815,0.0,0.0,3.30446767807007,-13.7320623397827,45.82,0.0,0.0304290316998959,-3.85742831230164,1.08500003814697,0.0,0.0,2.0,0.0654371082782745,1.5848,7.0,0.137523382902145,0.00733331497758627,15.7451372146606,0.0,1.27614235877991,0.603263437747955,3.06122446060181,-0.0232067629694939,0.0,94.0489978790283,0.5,0.0,0.0,2.66666674613953,-0.0162322614341974,0.0,0.0,0.70710676908493,-0.000612844189163297,0.235702261328697,0.627814114093781,0.0,0.247331827878952,0.0,113.89990234375,0.0172922052443027,2.0,2.0,0.225607335567474,-44.8716773986816,2.31605267524719,0.0,0.0,-12.604754447937,0.335332036018372,1.54262375831604,1.27850675582886,0.0304290316998959,0.0,0.950712203979492,0.155630245804787,0.0,4.50019931793213,0.333333343267441,0.149071201682091,20.899299621582,1.0,2.0,34.1399993896484,1.41421353816986,0.272137105464935,0.0,36.0,0.183782443404198,58.7973899841309,2.60280990600586,0.0,1.41421353816986,0.0,23.1636486053467,0.372185885906219,0.0,0.0,1.61948645114899,0.0,0.0,-0.146625265479088,1.2822470664978,0.0,183.029998779297,1.0,-0.0411880202591419,0.0,4.0,0.170593649148941,28.915,0.515439391136169,1.0,8.90892601013184,16.0168704986572,7.27311706542969,0.333333333333333,0.0,6.0,0.0,-0.277828246355057,8.77102375030518,13.8186702728271,16.0,0.618882656097412,1.57000005245209,7.49455308914185,7.0,0.0,11.9989995956421,2.66418385505676,3.06122448979592,0.0,0.569035589694977,0.372083514928818,0.0,2.66666666666667,0.0,2.0,2.62954902648926,0.0,0.0,0.0,1.78202176094055,1.0,0.235702261328697,0.284100025892258,2.0,0.471404522657394,2.0,0.0,12.2894506454468,0.0,0.0,0.0,78.2298202514648,2.0,0.0,120.562545776367,192.129730224609,0.0,0.0
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,2.73833060264587,665.723876953125,52.3436508178711,0.395763128995895,11.2287511825562,24.2577228546143,0.400000005960464,4.0,63.3694267272949,0.0,26.4201393127441,1.10123932361603,1.0,137.966293334961,544.867126464844,1.0,1.6854362487793,0.229800000786781,12.0,2.0,5.30177450180054,-216.117095947266,40.62,2.0,2.15956854820251,-17.986795425415,2.36999988555908,0.0,0.0,1.0,0.333959251642227,3.9178,17.8111991882324,0.1201998218894,-0.116292379796505,50.5798606872559,0.0,3.24205446243286,0.703860342502594,8.39273357391357,-0.0413804799318314,4.68954133987427,288.220993041992,0.25,0.0288675129413605,2.0,3.81944441795349,-0.0513858273625374,0.0,0.137000188231468,6.18063640594482,0.0550832636654377,9.50682735443115,0.663610100746155,0.149133294820786,1.03951096534729,0.0,215.430892944336,0.0378778204321861,4.0,2.0,0.456542521715164,-337.461364746094,8.01674842834473,4.0,0.0,-28.0859260559082,0.177294686436653,5.66599464416504,4.21899795532227,0.10667135566473,10.0,4.06157636642456,0.0528080388903618,95.553108215332,15.2455835342407,0.0,2.87698173522949,95.2453002929688,0.666666686534882,5.0,40.6199989318848,2.13182950019836,0.149024114012718,2.0102436542511,380.0,0.202298328280449,272.171783447266,9.19406986236572,0.0,0.913967549800873,1.13316130638123,426.343048095703,0.336389869451523,0.0641500279307365,0.694051146507263,15.5351362228394,0.451859205961227,0.0,-0.526937365531921,1.23872518539429,0.63146436214447,1519.0400390625,0.850796222686768,-0.0438554659485817,0.0,4.0,0.234621196985245,84.4714,0.485145688056946,3.0,25.268913269043,15.9959259033203,26.6889133453369,0.2,2.0,37.0,0.0,-0.27872297167778,37.4329681396484,6.76586246490479,43.0,1.83251643180847,3.10999989509583,41.7613372802734,17.8112,0.0,11.8500003814697,42.7606887817383,8.39273356401384,12.0,1.07653844356537,0.357816338539124,0.0,3.81944444444444,0.112478584051132,3.0,9.47519779205322,0.0,17.9505424499512,0.0,8.28871440887451,18.2539119720459,0.433583050966263,0.276735723018646,1.0,7.2416205406189,18.0,4.0,149.697875976562,0.0,5.93089008331299,0.149203762412071,209.558471679688,5.0,3.83419013023376,1003.18524169922,424.989349365234,1.0,0.0
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,3.75248956680298,650.878112792969,80.3839492797852,0.421114474534988,13.1256303787231,33.6964111328125,0.5,0.0,58.595157623291,0.0,18.178897857666,1.69828367233276,0.0,165.470108032227,424.02685546875,0.0,2.65164566040039,1.92560005187988,18.0,6.0,4.90078210830688,-305.654663085938,66.76,1.0,3.36120462417603,-28.9217567443848,1.61300003528595,2.0,0.0,0.0,0.378451496362686,3.5601,17.4156379699707,0.146292224526405,-0.21822714805603,47.7431030273438,0.0,4.69902896881104,0.688110589981079,6.95749998092651,0.0759906694293022,6.37087631225586,304.215991973877,0.348119169473648,0.0255155190825462,1.0,3.02140307426453,-0.0209609065204859,0.721124768257141,0.148728296160698,8.4784049987793,0.00423676846548915,13.1987810134888,0.56880646944046,0.193665519356728,1.0506933927536,0.0,267.113525390625,0.0543951243162155,4.0,1.0,0.717335224151611,-493.409362792969,7.52967071533203,4.0,0.0255155190825462,-46.6875419616699,0.195106759667397,5.71003770828247,5.7098388671875,0.190074488520622,12.0,4.31972551345825,3.70793533325195,195.447982788086,13.8173770904541,0.0,3.20492029190063,99.7927017211914,1.0,2.0,66.7600021362305,0.0,0.159760817885399,2.32557106018066,394.0,0.0803537666797638,218.278961181641,6.08616352081299,0.0,0.0,1.33225119113922,403.202606201172,0.43119353055954,0.0680413842201233,0.825172066688538,20.8740787506104,0.492833852767944,0.0,-0.796496212482452,1.21862661838531,0.861536383628845,1129.0400390625,0.684494078159332,-0.0753663256764412,0.0,0.0,0.295191198587418,87.9531,0.38110089302063,0.0,27.0978755950928,15.9979343414307,28.6604595184326,0.0740740740740741,0.0,44.0,0.0,-0.361399173736572,43.763298034668,6.88440275192261,38.0,2.02137470245361,3.22000002861023,48.317195892334,17.4156378600823,0.0,11.8500003814697,47.9851036071777,6.9575,14.0,1.80543994903564,0.416411280632019,0.0,3.02140309155767,1.26108980178833,0.0,10.7621765136719,0.0,17.0366878509521,0.0680413842201233,9.4680528640747,25.5196952819824,0.611773610115051,0.413236081600189,0.0,8.2356071472168,9.0,2.0,142.657363891602,0.0,7.29465103149414,0.315505921840668,85.2477569580078,2.0,5.15149354934692,1144.28747558594,352.361297607422,1.0,1.0
+InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,1.42817711830139,,,,10.4583520889282,,0.5,4.0,,0.0,19.0240707397461,0.755916893482208,0.0,,,0.125,1.11664545536041,0.187299996614456,10.0,4.0,3.41429138183594,,115.36,0.0,0.981002986431122,,1.76800000667572,0.0,0.0,2.0,0.438662737607956,2.723,13.4320983886719,,-0.223808884620667,32.2139282226562,0.0,2.53411293029785,,5.76000022888184,-0.0849646776914597,2.52506470680237,244.190997123718,0.5,0.113077633082867,0.0,3.48444437980652,0.246934324502945,0.666666686534882,0.111281804740429,3.46912670135498,-0.225437447428703,3.8432080745697,,0.113859154284,,0.0,,,5.0,2.0,0.573985159397125,,5.58108901977539,5.0,0.0,,,4.29722547531128,,0.0239986199885607,3.0,2.59458684921265,0.0350812897086143,,,0.5,1.97146368026733,29.889799118042,1.0,4.0,115.360000610352,0.917132139205933,,1.03400409221649,270.0,,,,0.0,1.54438960552216,0.621705710887909,,,0.235702261328697,0.378707021474838,,0.287457466125488,1.0,,,0.464041620492935,512.080017089844,,,0.0,0.0,0.277926117181778,65.9477,,0.0,26.89111328125,31.9720726013184,24.4677867889404,0.222222222222222,1.0,20.0,0.5,-0.332739949226379,35.2422065734863,,27.0,,1.57000005245209,28.0728435516357,13.4320987654321,1.24957597255707,11.9989995956421,30.5556964874268,5.76,0.0,1.44570577144623,,0.0,3.48444444444444,,4.0,7.64593553543091,0.0,1.31037068367004,0.0,5.50974941253662,5.69378614425659,0.25,,2.0,4.50890254974365,15.0,3.0,,0.0,2.92683410644531,,,4.0,2.2708842754364,,,2.0,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0,116.048263549805,32.9581680297852,0.317672491073608,6.01651000976562,8.79306602478027,0.5,0.0,3.38290572166443,0.0,9.43324184417725,0.234708055853844,1.0,32.040355682373,205.961151123047,0.0,0.136082768440247,-0.0553999990224838,0.0,0.0,3.4194347858429,-19.7114429473877,26.3,1.0,0.0,-7.1684045791626,0.321000009775162,0.0,0.0,1.0,0.272486239671707,0.3218,4.16666650772095,0.155278295278549,-0.140153273940086,12.6447582244873,0.0833333358168602,0.666666686534882,0.568383038043976,1.25,0.0391573421657085,0.5,80.0419979095459,0.0,0.117354027926922,1.0,0.75,-0.0263363141566515,0.5,0.0340206921100616,0.666666686534882,-0.00891087669879198,0.0,0.635892510414124,0.0,0.391205370426178,0.0,108.009880065918,0.029641930013895,2.0,1.0,0.225592225790024,-66.4484100341797,1.98310256004333,2.0,0.0,-24.1651039123535,0.507070124149323,1.5046010017395,0.772854149341583,0.0,0.0,0.786754488945007,0.00306916004046798,90.6816711425781,3.55603933334351,0.0,0.36615389585495,20.1375007629395,1.0,0.0,26.2999992370605,0.5,0.429584622383118,0.0,34.0,0.220539540052414,55.9566078186035,2.2310094833374,0.16666667163372,1.15470051765442,0.0,34.4248847961426,0.364107519388199,0.333333343267441,0.0,2.60839986801147,0.16666667163372,0.0,-0.224001407623291,1.38257706165314,0.0,114.019996643066,0.69430685043335,-0.0814619585871696,0.0,0.0,0.281163245439529,20.171,0.531845927238464,1.0,7.54893827438354,15.9977836608887,6.99627590179443,0.0,0.0,2.0,0.0,-0.328829765319824,7.77074480056763,13.386604309082,12.0,0.552175760269165,1.67999994754791,2.33209204673767,4.16666666666667,0.0,11.9969358444214,1.33209192752838,1.25,0.0,0.577350258827209,0.53305858373642,0.0,0.75,3.39097428321838,2.0,2.6817479133606,0.0,0.0,0.0,1.60947573184967,2.0,0.0,0.217335656285286,1.0,1.13807117938995,3.0,2.0,7.89103126525879,0.0,0.0,0.305693119764328,80.6230621337891,0.0,0.0,182.496673583984,188.632934570312,1.0,1.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,184.022125244141,37.3742370605469,0.493075340986252,7.69013404846191,11.4016599655151,0.5,10.0,11.9354658126831,0.0,13.5080699920654,0.213109582662582,0.0,67.084846496582,360.050170898438,0.0,0.258598446846008,0.149599999189377,0.0,0.0,3.34685683250427,-51.099666595459,49.74,1.0,0.165027290582657,-10.5600509643555,-0.0130000002682209,0.0,0.0,3.0,0.199586123228073,0.7448,10.0,0.137955293059349,-0.055811945348978,21.0319309234619,0.0,0.702015101909637,0.527490973472595,5.76000022888184,-0.0336085706949234,0.0,132.077997207642,0.200000002980232,0.0,1.0,5.53086423873901,0.0163557380437851,0.0,0.0,1.05889523029327,-0.057588666677475,1.03240871429443,0.594190180301666,0.0,0.452604711055756,0.0,164.996032714844,0.0280425250530243,4.0,2.0,0.244337573647499,-125.680267333984,2.88920378684998,4.0,0.0,-25.9725780487061,0.391176760196686,1.91947746276855,1.9125143289566,0.0,0.0,0.860496282577515,0.0223801601678133,46.5344657897949,6.45368099212646,0.16666667163372,0.532797813415527,38.8488998413086,1.0,5.0,49.7400016784668,2.2941734790802,0.191126838326454,0.200768440961838,81.0,0.174274995923042,98.2262115478516,3.65084719657898,0.0,0.894427180290222,0.0642774477601051,74.8205718994141,0.405809789896011,0.0,0.0,4.63573980331421,0.0,0.0,-0.309112191200256,1.47376799583435,0.0,271.040008544922,0.885547876358032,-0.0638798773288727,0.0,3.0,0.17405204474926,38.246,0.544537663459778,2.0,12.2689142227173,16.0168724060059,10.5779161453247,0.555555555555556,1.0,9.0,0.0,-0.2979995906353,11.8823909759521,18.2032012939453,20.0,0.890319406986237,1.67999994754791,10.8823909759521,10.0,1.0,11.9989995956421,10.8821125030518,5.76,2.0,0.61237245798111,0.436154961585999,1.0,5.53086419753086,0.571014761924744,0.0,3.69249796867371,0.0,1.65096366405487,0.0,2.0790114402771,1.31037068367004,0.0,0.296344727277756,1.0,1.56355690956116,3.0,2.0,24.6056213378906,,0.891010880470276,0.114452101290226,76.5925750732422,5.0,0.235702261328697,309.702392578125,241.588607788086,0.0,0.0
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,1.26126754283905,,,,9.94519424438477,,0.444444447755814,5.0,,0.0,13.8336563110352,0.611194312572479,0.0,,,0.0,0.706646740436554,-0.164199993014336,10.0,3.0,3.41343760490417,,116.18,1.0,0.619822919368744,,2.62199997901917,1.0,0.0,2.0,0.514703989028931,3.3799,14.4099721908569,,-0.246210396289825,30.9043445587158,0.0,2.81996774673462,,6.43787002563477,-0.0121598290279508,4.11402320861816,240.129994392395,0.595275402069092,0.0733043998479843,2.0,3.75,0.0113497218117118,1.26253235340118,0.0544982254505157,3.73039531707764,-0.0880708992481232,4.50892114639282,,0.0521887913346291,,0.0,,,4.0,2.0,0.345009863376617,,4.8538122177124,4.0,0.0,,,3.31703281402588,,0.0419318825006485,5.0,2.12089276313782,0.0269616395235062,,,0.0,1.34816884994507,23.6989002227783,0.800000011920929,4.0,116.180000305176,0.0,,0.670200765132904,270.0,,,,0.0,0.0,0.358190029859543,,,0.262188702821732,0.177748247981071,,0.234708055853844,0.0,,,0.339345902204514,423.070007324219,,,0.200000002980232,3.0,0.27817490696907,64.4645,,0.0,22.592321395874,16.0016937255859,22.0997619628906,0.210526315789474,0.0,22.0,0.0,-0.401569694280624,31.2025985717773,,26.0,,1.89999997615814,26.5383224487305,14.409972299169,0.0,11.9937677383423,27.8153190612793,6.43786982248521,1.0,1.34020686149597,,0.0,3.75,,6.0,7.87128496170044,0.0,4.75505018234253,0.0,5.99172973632812,10.751633644104,0.370790809392929,,0.0,4.71259737014771,18.0,2.0,,0.0,3.03443813323975,,,4.0,2.0730562210083,,,2.0,0.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.550363481044769,275.780151367188,35.857006072998,0.393262028694153,9.21814155578613,14.0687112808228,0.5,8.0,18.4928913116455,0.0,16.9228973388672,0.989852368831635,2.0,62.3090400695801,376.959228515625,0.0,0.968090653419495,0.686500012874603,6.0,1.0,3.37545418739319,-64.5976333618164,52.9,0.0,0.976773977279663,-9.06058406829834,0.671000003814697,1.0,0.0,1.0,0.149289771914482,1.7217,12.0714282989502,0.179489955306053,-0.0553907789289951,30.7391014099121,0.0,2.3139021396637,0.784730315208435,5.77777767181396,-0.0133043779060245,2.38110160827637,180.121995925903,0.200000002980232,0.0,0.0,3.27272725105286,0.0253563448786736,0.0,0.0320750139653683,2.98285889625549,-0.0583226270973682,3.63384199142456,0.639682650566101,0.0185185186564922,0.663177967071533,0.0,149.836669921875,0.0338315106928349,4.0,1.0,0.435301899909973,-155.340133666992,4.45622777938843,4.0,0.0,-21.7882957458496,0.372466444969177,3.25144290924072,2.07092022895813,0.124845199286938,5.0,2.31623077392578,0.471282243728638,38.8871574401855,7.94129467010498,0.333333343267441,1.20743954181671,59.3485984802246,1.0,4.0,52.9000015258789,1.91445350646973,0.203206539154053,0.681578278541565,168.0,0.169798538088799,110.619178771973,4.44499206542969,0.0,2.62074136734009,0.283227741718292,114.682182312012,0.360317379236221,0.0,0.14213827252388,5.85042238235474,0.102062076330185,0.0,-0.373551696538925,1.41321527957916,0.0589255653321743,602.039978027344,0.906486749649048,-0.0523950606584549,0.0,3.0,0.17385445535183,54.4218,0.48455935716629,0.0,16.268913269043,16.0168724060059,15.5779161453247,0.285714285714286,1.0,19.0,0.0,-0.386182099580765,19.8823909759521,11.0317182540894,28.0,1.42538261413574,2.11999988555908,21.7124824523926,12.0714285714286,1.0,11.9989995956421,17.7124824523926,5.77777777777778,5.0,0.787269115447998,0.535393893718719,1.0,3.27272727272727,1.883549451828,2.0,5.50185585021973,0.0,6.08364343643188,0.0,4.76426362991333,5.88526725769043,0.343418926000595,0.260778665542603,2.0,2.97924709320068,6.0,2.0,39.5551490783691,0.0,1.93728148937225,0.093513272702694,116.173034667969,4.0,0.896182656288147,431.120300292969,266.009704589844,0.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.54997193813324,109.831153869629,32.8477668762207,0.349990248680115,8.60916996002197,8.54590797424316,0.5,2.0,12.3158092498779,0.0,9.0712423324585,0.710035920143127,0.0,85.5254440307617,387.029693603516,0.25,0.826527535915375,0.548799991607666,6.0,3.0,3.71671867370605,-56.5692253112793,91.64,0.0,0.74670273065567,-9.4055414199829,2.68199992179871,0.0,0.0,1.0,0.113428935408592,2.8578,11.0769233703613,0.0371074303984642,0.00162364356219769,21.7287578582764,0.0,2.51677393913269,0.704401254653931,4.48148155212402,-0.00144386710599065,2.38110160827637,176.086996078491,1.44224953651428,0.0,0.0,2.47933888435364,0.00485660415142775,0.0,0.0240562614053488,3.77983808517456,-0.084684431552887,4.35032272338867,0.42903858423233,0.0455728359520435,0.28377965092659,0.0,220.979019165039,0.0220807529985905,4.0,4.0,0.328635036945343,-146.162490844727,3.42152738571167,0.0,0.0,-24.3018608093262,0.191561058163643,2.43548393249512,2.9932119846344,0.086066298186779,3.0,1.67000353336334,0.301181435585022,0.0,6.80724048614502,0.0,1.0071976184845,11.273699760437,1.0,2.0,68.2799987792969,0.908560276031494,0.198885351419449,0.484665840864182,119.0,0.142386898398399,64.2665481567383,3.56142926216125,0.0,1.88988161087036,0.183000296354294,42.5079193115234,0.57096141576767,0.0,0.07236647605896,3.30752015113831,0.0680413842201233,0.0,-0.377651870250702,1.32113099098206,0.146608799695969,205.059997558594,1.0,-0.062790684401989,0.0,0.0,0.164609462022781,48.823,0.472289383411407,0.0,16.8178520202637,15.9979257583618,15.5462341308594,0.153846153846154,0.0,19.0,0.0,-0.132685780525208,21.5420475006104,8.74507331848145,19.0,0.25259917974472,1.57000005245209,22.6538467407227,11.0769230769231,0.0,11.8900003433228,20.6774616241455,4.48148148148148,5.0,1.13128232955933,0.498851299285889,0.0,2.47933884297521,0.600448906421661,0.0,5.60576343536377,0.0,2.38110160827637,0.0,4.13821697235107,4.58575630187988,0.429300367832184,0.439710050821304,1.0,3.31346035003662,12.0,0.0,21.8157863616943,0.0,1.93341875076294,0.0,-54.9283409118652,2.0,1.08348917961121,255.99365234375,166.050674438477,0.0,0.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,115.128059387207,26.3670063018799,0.275611728429794,7.33338356018066,15.6945419311523,0.25,0.0,5.7978196144104,,6.9924488067627,0.111111111938953,0.0,28.2429008483887,274.155914306641,0.0,0.096225045621395,0.206699997186661,6.0,1.0,5.40718269348145,-16.2093238830566,26.02,0.0,0.0740740746259689,-3.15915203094482,0.535000026226044,,0.0,0.0,0.0153829231858253,1.2688,5.14285707473755,0.00177360558882356,-0.00502963690087199,16.3275508880615,0.0,0.40824830532074,0.48710572719574,2.34375,-0.00247410940937698,0.0,86.072998046875,0.0,0.0,0.0,1.5,-0.000180991701199673,0.0,0.0320750139653683,0.433012694120407,-6.7234004745842e-06,0.40824830532074,0.677672326564789,0.0185185186564922,0.388933509588242,,95.4121017456055,0.0530203767120838,1.0,,0.096225045621395,-54.759449005127,2.19935870170593,1.0,0.0,-10.6724643707275,0.526972889900208,1.41068363189697,1.84717881679535,0.0,5.0,0.799572467803955,0.0427248887717724,21.8537044525146,4.97105360031128,0.0,0.453038930892944,34.5055999755859,0.333333343267441,0.0,26.0200004577637,0.0,0.216230019927025,0.256600111722946,45.0,0.219979539513588,59.3787994384766,3.11505794525146,0.0,0.0,0.0370370373129845,34.0790138244629,0.322327673435211,0.0,0.0,4.64573574066162,0.102062076330185,,-0.184992119669914,1.3004184961319,0.102062076330185,154.009994506836,0.926172316074371,-0.0360544472932816,0.0,0.0,0.0978959873318672,30.8544,0.530342638492584,0.0,7.35998821258545,14.003077507019,7.16618537902832,0.0,,5.0,0.0,-0.302463263273239,8.33237075805664,11.5163097381592,14.0,0.00881668832153082,2.00999999046326,5.33237028121948,5.14285714285714,0.0,11.8500003814697,1.16618525981903,2.34375,6.0,0.288675129413605,0.494464188814163,,1.5,6.46722555160522,0.0,2.74318218231201,1.0,6.08364343643188,0.0,1.89384686946869,3.04182171821594,0.0,0.371587008237839,0.0,1.30671286582947,7.0,1.0,10.8196048736572,,0.901047587394714,0.0738276764750481,105.185432434082,0.0,0.20412415266037,169.887512207031,200.597534179688,0.0,
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.62145793437958,223.264022827148,39.1136665344238,0.115243017673492,8.158766746521,16.5337829589844,0.428571432828903,2.0,14.6326169967651,0.0,11.2576560974121,1.77220225334167,0.0,62.3364677429199,358.911804199219,0.0,2.76216554641724,-0.848299980163574,6.0,3.0,3.57327485084534,-60.3677597045898,81.07,0.0,2.30330276489258,-8.81227684020996,1.20899999141693,0.0,0.0,0.0,0.229153513908386,1.7088,10.0833330154419,0.0107141258195043,-0.0825120359659195,22.2603435516357,0.0,2.63327765464783,0.729540884494781,4.296875,-0.0231492687016726,1.65096366405487,160.087996482849,0.5,0.0456435456871986,0.0,2.49307489395142,0.0242553763091564,0.333333343267441,0.0735306888818741,4.59542989730835,-0.0857987850904465,4.79465436935425,0.590730547904968,0.0750136449933052,0.572074174880981,0.0,159.726043701172,0.0423648618161678,4.0,2.0,1.1253889799118,-154.681594848633,9.11863040924072,2.0,0.111803397536278,-22.5798835754395,0.358369529247284,6.98641395568848,2.54144835472107,0.0263523142784834,3.0,5.09321546554565,0.719612896442413,31.3593196868896,8.11153411865234,0.0,3.88431334495544,14.4237003326416,0.75,2.0,69.3899993896484,0.825481832027435,0.132277294993401,1.76038193702698,122.0,0.256979703903198,89.97509765625,5.48317766189575,0.0,0.965489387512207,1.07954955101013,87.1335067749023,0.409269422292709,0.117851130664349,0.621914625167847,6.45265865325928,0.253436774015427,0.0,-0.396343916654587,1.04629945755005,0.244929805397987,268.049987792969,0.919647336006165,-0.0578569173812866,0.0,0.0,0.175470590591431,46.2284,0.482885956764221,0.0,15.0433835983276,16.0169315338135,14.1034860610962,0.166666666666667,0.0,16.0,0.0,-0.372166901826859,18.767578125,4.09258890151978,20.0,0.0869079977273941,1.67999994754791,19.2107582092285,10.0833333333333,0.0,11.9989995956421,13.519003868103,4.296875,6.0,1.46423423290253,0.448170512914658,0.0,2.49307479224377,0.8985475897789,0.0,8.35203170776367,1.0,1.65096366405487,0.176776692271233,6.38686609268188,5.85380077362061,0.0833333358168602,0.313312917947769,1.0,5.5659065246582,11.0,1.0,23.9552326202393,0.0,3.55050802230835,0.0803526490926743,70.8190383911133,2.0,2.33011746406555,377.945617675781,230.54508972168,0.0,1.0
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,1.19570577144623,568.552612304688,60.9581184387207,0.310710489749908,8.2209587097168,24.0554141998291,0.5,2.0,40.8571472167969,0.0,22.9688987731934,0.33905890583992,2.0,78.6785202026367,422.408050537109,0.0,0.359042286872864,-0.160999998450279,6.0,2.0,4.70726680755615,-121.701713562012,43.52,0.0,0.391287118196487,-19.1570167541504,0.569999992847443,0.0,0.0,4.0,0.666455984115601,1.2418,11.1111106872559,0.029143126681447,-0.286281794309616,33.6631011962891,0.235702261328697,1.10172760486603,0.988411009311676,5.10416650772095,-0.177387833595276,1.53261888027191,208.127994537354,0.0,0.0,0.0,3.76923084259033,0.11322183907032,0.0,0.0758903026580811,1.40824830532074,0.119487747550011,1.83155286312103,0.708044350147247,0.0782360136508942,1.09521901607513,0.0,151.560668945312,0.0463386289775372,4.0,0.0,0.371785014867783,-234.437484741211,5.48871374130249,4.0,0.0,-36.9027061462402,0.239195823669434,4.00755071640015,2.17075705528259,0.0,4.0,2.14869022369385,0.0259210001677275,96.714225769043,17.5074901580811,0.0,1.22457730770111,61.7322006225586,1.0,6.0,43.5200004577637,0.0,0.0680282711982727,0.797466158866882,280.0,0.385150015354156,190.80940246582,14.8265104293823,0.40824830532074,0.0,0.427195847034454,295.148315429688,0.291955649852753,0.0,0.23789669573307,12.4877014160156,0.25,0.0,-0.451603591442108,1.29855012893677,0.353553384542465,784.039978027344,0.81369662284851,-0.0710867270827293,1.17598414421082,0.0,0.107248842716217,56.912,0.588958144187927,4.0,19.0978755950928,15.9989681243896,20.6567363739014,0.333333333333333,0.0,17.0,0.0,-0.391443938016891,20.6567363739014,9.08043003082275,30.0,0.510223031044006,2.33999991416931,20.5414905548096,11.1111111111111,0.0,11.996711730957,17.1028366088867,5.10416666666667,6.0,0.81649661064148,0.398881435394287,0.0,2.83111111111111,0.128363832831383,2.0,6.94010877609253,0.0,7.43807697296143,0.0,4.67423439025879,10.8086843490601,0.0,0.123990185558796,0.0,3.44684481620789,8.0,2.0,74.7860336303711,0.0,2.67354035377502,0.186303362250328,216.000915527344,6.0,1.79911375045776,802.990051269531,367.561584472656,2.0,4.0
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.70243114233017,297.570983886719,47.0641937255859,0.309320777654648,10.1447868347168,17.3092403411865,0.444444447755814,6.0,21.5315780639648,0.0,16.0148620605469,0.62237012386322,0.0,80.6330337524414,327.735382080078,0.0,0.679357886314392,0.59799998998642,5.0,0.0,3.9799542427063,-111.103118896484,131.57,2.0,0.499705821275711,-12.2524509429932,1.09899997711182,1.0,0.0,2.0,0.306486457586288,1.9203,12.0714282989502,0.0533802472054958,-0.209602192044258,26.2671375274658,0.0,1.76964461803436,0.932992994785309,5.77777767181396,0.154275611042976,1.19055080413818,208.157998085022,0.650697648525238,0.079056940972805,3.0,3.96000003814697,-0.178969472646713,0.0,0.0748838111758232,2.23134541511536,0.152727723121643,2.29900169372559,0.524461507797241,0.0663094148039818,0.722648143768311,0.0,195.816513061523,0.0420353189110756,6.0,2.0,0.382312327623367,-269.812835693359,4.55452919006348,5.0,0.0,-29.754955291748,0.243494555354118,3.1928083896637,2.26090788841248,0.0263523142784834,0.0,2.06448912620544,0.357603996992111,84.0431289672852,10.0596103668213,0.0,1.3185099363327,31.4605007171631,0.800000011920929,4.0,131.570007324219,0.755928933620453,0.160020217299461,0.591188848018646,190.0,0.291401535272598,88.9284973144531,7.26171827316284,0.0,0.635903894901276,0.329299509525299,122.533332824707,0.475538462400436,0.117851130664349,0.137019068002701,7.12757301330566,0.151374712586403,2.0,-0.655237793922424,1.29610908031464,0.232307806611061,347.079986572266,0.795902073383331,-0.0722596123814583,0.0,2.0,0.228400766849518,55.1635,0.476131021976471,1.0,23.89111328125,31.9720726013184,19.9418907165527,0.285714285714286,0.0,15.0,1.19055080413818,-0.335782408714294,29.7742938995361,7.17715406417847,23.0,0.536984503269196,1.24000000953674,24.4680519104004,12.0714285714286,0.721124768257141,11.9989995956421,22.2126979827881,5.77777777777778,0.0,0.992799282073975,0.510657250881195,1.0,3.96,3.89751243591309,0.0,5.8127236366272,0.0,0.16666667163372,0.0,4.0417742729187,2.22550916671753,0.16666667163372,0.224751025438309,1.0,3.11289405822754,12.0,4.0,40.4074401855469,0.0,1.78974807262421,0.204097896814346,20.1454620361328,4.0,1.25572001934052,567.3837890625,215.961975097656,1.0,0.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.375,432.428588867188,72.0107192993164,0.274109154939651,6.59544563293457,25.4293365478516,0.5,14.0,32.4873008728027,0.0,28.5644836425781,0.290619105100632,0.0,130.127807617188,440.699554443359,0.0,0.3820461332798,2.20379996299744,0.0,0.0,3.52768158912659,-205.586364746094,54.57,0.0,0.454724550247192,-24.3469181060791,1.60500001907349,0.0,0.0,6.0,0.72691822052002,2.8607,14.0,0.0799925178289413,-0.600496709346771,31.9395160675049,0.0,1.43566012382507,0.701566994190216,8.31999969482422,0.420245885848999,0.0,273.394994735718,0.0,0.0,0.0,7.03999996185303,-0.0550851002335548,1.5,0.0,2.03033018112183,-0.495197027921677,2.18566012382507,0.523671090602875,0.0,0.827337682247162,0.0,248.965133666992,0.0486523061990738,4.0,1.0,0.182665541768074,-393.335113525391,5.86736965179443,4.0,0.0186432246118784,-46.5813827514648,0.178247466683388,3.56560683250427,3.7902979850769,0.0,0.0,1.8172310590744,4.85673427581787,81.9753036499023,10.9197473526001,0.0,1.13718342781067,56.1287002563477,1.0,9.0,54.5699996948242,0.0,0.287396132946014,0.808054089546204,153.0,0.179676935076714,143.061187744141,6.25595140457153,0.0,0.0,0.352955520153046,226.019546508789,0.476328909397125,0.0,0.190254852175713,13.2912750244141,0.0,0.0,-0.752542614936829,1.22789549827576,0.0,443.079986572266,0.843161940574646,-0.0891211554408073,1.5,2.0,0.4540795981884,57.6225,0.493838638067245,6.0,45.8865509033203,34.9710578918457,29.5924949645996,0.692307692307692,0.0,15.0,0.0,-0.282609671354294,31.2348213195801,0.512704849243164,26.0,0.87349808216095,1.24000000953674,31.5213031768799,14.0,0.0,11.9985628128052,37.8250007629395,8.32,0.0,0.926776707172394,0.459947735071182,0.0,7.04,7.12447643280029,0.0,5.12132024765015,0.0,4.17312145233154,0.176776692271233,3.40165042877197,0.0,0.0,0.347104907035828,0.0,2.18566012382507,5.0,4.0,64.1193618774414,3.0,1.81066012382507,0.156838044524193,24.7445831298828,9.0,0.717830061912537,825.763671875,273.709716796875,0.0,3.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,57.6786308288574,25.5558013916016,0.207977369427681,3.97737240791321,9.3559045791626,0.0,0.0,0.927902340888977,0.0,6.28882789611816,0.0,0.0,8.46699237823486,153.413757324219,0.0,0.0,-0.130899995565414,0.0,0.0,3.54168629646301,-3.1833164691925,12.53,0.0,0.0,-3.1833164691925,-0.189999997615814,0.0,0.0,2.0,0.181732878088951,0.0166,1.33333337306976,0.128890424966812,-0.0908664390444756,6.98917198181152,0.0,0.0,0.484106153249741,0.222222223877907,0.0,0.0,40.0209989547729,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.780722558498383,0.0,0.293526530265808,0.0,43.0885238647461,0.0476121939718723,1.0,0.0,0.0,-16.1998958587646,1.07735025882721,1.0,0.0,-16.1998958587646,1.0,0.61237245798111,0.470242500305176,0.0,0.0,0.0,0.0171348098665476,43.0885238647461,1.85840117931366,0.0,0.0,11.0434999465942,0.0,0.0,12.5299997329712,0.0,0.187773495912552,0.0,6.0,0.213555127382278,30.1461524963379,1.14862847328186,0.0,0.0,0.0,11.3339824676514,0.21927747130394,0.0,0.0,1.8384565114975,0.0,0.0,-0.0824412629008293,1.50972497463226,0.0,43.0099983215332,0.780722558498383,-0.0824412629008293,0.0,0.0,0.0920329913496971,10.819,0.730319082736969,1.0,3.77446913719177,15.9974164962769,3.66418385505676,0.0,0.0,0.0,0.0,-0.397339552640915,0.0,43.0885238647461,7.0,0.239530131220818,1.57000005245209,0.0,1.33333333333333,0.0,11.997163772583,0.0,0.222222222222222,0.0,0.0,0.571428596973419,0.0,0.0,2.6101086139679,0.0,1.06066012382507,0.0,1.0,0.0,0.0,0.0,0.0,0.253036051988602,0.0,0.0,0.0,1.0,2.91568183898926,0.0,0.0,0.21927747130394,110.325233459473,0.0,0.0,73.8785247802734,153.413757324219,1.0,1.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,82.0148849487305,22.5669918060303,0.409676998853683,7.3533353805542,11.1709280014038,0.400000005960464,6.0,4.87381410598755,0.0,7.92603492736816,0.0,0.0,45.9487266540527,299.312561035156,0.0,0.0,0.759199976921082,0.0,0.0,5.09762191772461,-21.5889358520508,44.45,1.0,0.0,-3.63217329978943,1.72099995613098,0.0,0.0,1.0,0.10820547491312,1.2752,6.0,0.0930122062563896,-0.0777033120393753,14.3739652633667,0.0,0.0,0.45751953125,5.0,0.0275007374584675,0.0,94.1180000305176,0.0,0.0,0.0,5.33333349227905,-0.00359480432234704,0.0,0.0,0.0,-0.000386507163057104,0.0,0.547675430774689,0.0,0.257324457168579,0.0,144.165664672852,0.0350491590797901,2.0,0.0,0.0,-67.7360076904297,1.96870362758636,2.0,0.0,-11.3960647583008,0.575069785118103,0.903224468231201,1.02467572689056,0.0,0.0,0.414035707712173,0.576384663581848,19.4091529846191,4.51970529556274,0.0,0.176353126764297,30.1049995422363,0.666666686534882,2.0,44.4500007629395,1.5,0.286530375480652,0.079056940972805,38.0,0.260206133127213,55.6348037719727,3.07464194297791,0.0,0.0,0.0,26.1399250030518,0.452324569225311,0.0,0.0,3.56041717529297,0.0,0.0,-0.212523996829987,1.40629124641418,0.0,70.0199966430664,0.93910312652588,-0.0357555337250233,0.0,3.0,0.278419822454453,30.09,0.445509105920792,1.0,12.4877414703369,31.9742794036865,7.00215578079224,0.4,0.0,3.0,0.0,-0.270213574171066,6.27964925765991,11.1616172790527,11.0,0.420387774705887,1.67999994754791,4.83597040176392,6.0,0.0,11.9971828460693,3.66978526115417,5.0,1.0,0.0,0.551105201244354,1.0,5.33333333333333,5.55077266693115,0.0,1.70710682868958,0.0,1.65096366405487,0.0,0.95710676908493,0.0,0.0,0.226712942123413,0.0,0.5,3.0,1.0,10.7179565429688,0.0,0.25,0.0608968622982502,30.3903923034668,2.0,0.0,149.750900268555,174.556045532227,0.0,0.0
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,3.2804319858551,685.190795898438,74.7538146972656,0.350348919630051,,25.3207702636719,0.466666668653488,3.0,91.9750900268555,0.0,25.6128978729248,1.58587408065796,0.0,274.942535400391,659.983337402344,0.25,1.94636559486389,-1.47549998760223,18.0,7.0,,-586.564880371094,181.28,0.0,2.2173900604248,-35.0467834472656,6.52899980545044,1.0,1.0,0.0,0.396994560956955,6.0215,24.638671875,0.0924881398677826,-0.116567030549049,53.9291038513184,0.0,5.32076215744019,0.818422377109528,10.7448015213013,0.00232036551460624,5.76800155639648,416.285992622375,3.40521645545959,0.0,0.0,6.75,-0.116598188877106,0.0,0.0801875367760658,7.57592582702637,-0.033052921295166,10.6086912155151,0.453008770942688,0.0944978967308998,0.966452956199646,0.0,387.803009033203,0.0357146263122559,8.0,6.0,0.944983303546906,-827.342407226562,9.09359264373779,3.0,0.0323152802884579,-49.433048248291,0.131987690925598,6.7988429069519,2.61912679672241,0.144504502415657,11.0,4.48233270645142,2.17710018157959,48.9914588928223,22.9623641967773,0.0,3.01777005195618,23.2910003662109,0.875,7.0,155.089996337891,0.0,0.138939648866653,2.0588219165802,724.0,0.345087617635727,227.702697753906,18.2194900512695,0.0,0.0,1.09027087688446,485.782989501953,0.546991229057312,0.0,0.655505359172821,17.9517879486084,0.23814482986927,2.0,-1.16695594787598,1.16429972648621,0.329094469547272,1246.11999511719,0.930898189544678,-0.0697246864438057,0.0,0.0,,111.5428,0.538519382476807,0.0,42.9889869689941,,44.5499572753906,0.21875,0.0,47.0,0.200000002980232,,57.5307807922363,2.02602529525757,44.0,2.1237461566925,2.11999988555908,59.4565315246582,24.638671875,0.679617702960968,,60.392936706543,10.7448015122873,18.0,3.19487428665161,0.275431424379349,0.0,6.75,0.0558709464967251,0.0,13.8722171783447,0.0,12.0717220306396,0.288675129413605,10.0990676879883,19.1076068878174,0.783269762992859,0.11406172066927,0.0,8.17313480377197,30.0,5.0,216.280822753906,0.0,6.82468318939209,0.0691018402576447,-66.6312103271484,7.0,4.68100070953369,1512.533203125,321.171783447266,0.0,0.0
\ No newline at end of file
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv
index bab7f59..29a1e9c 100644
--- a/cv/data/csv/RAT_constitutional.csv
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -1,512 +1,512 @@
-SMILES,nB,nAtom,nAtomLC,nAromBond,ALogP,ALogp2,LipinskiFailures,nAtomLAC,nAtomP,nRotB,MLogP,nHBDon,XLogP,naAromAtom,AMR
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,11.0,18.0,0.0,11.0,1.94780004024506,3.7939248085022,0.0,0.0,10.0,0.0,2.55999994277954,0.0,3.22399997711182,10.0,49.1528015136719
-InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,18.0,24.0,4.0,10.0,0.318199992179871,0.101251237094402,0.0,2.0,16.0,3.0,1.57000005245209,1.0,1.75300002098083,10.0,26.1991996765137
-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,21.0,35.0,5.0,5.0,-0.83380001783371,0.695222437381744,0.0,2.0,10.0,5.0,1.67999994754791,2.0,2.2260000705719,5.0,49.9392013549805
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,18.0,22.0,0.0,12.0,4.25909996032715,18.1399326324463,0.0,0.0,12.0,1.0,2.23000001907349,0.0,4.27099990844727,12.0,83.0523986816406
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,5.0,11.0,2.0,0.0,-0.641600012779236,0.411650568246841,0.0,0.0,0.0,1.0,1.57000005245209,1.0,-0.861999988555908,0.0,17.0060005187988
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,18.0,29.0,2.0,6.0,0.0842000022530556,0.00708964001387358,0.0,2.0,8.0,2.0,2.23000001907349,2.0,2.11100006103516,6.0,64.2021026611328
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,19.0,26.0,5.0,10.0,-0.639100015163422,0.408448815345764,0.0,2.0,8.0,4.0,1.46000003814697,1.0,1.18900001049042,5.0,24.550199508667
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,13.0,25.0,2.0,0.0,-0.816699981689453,0.666998863220215,0.0,2.0,8.0,2.0,1.78999996185303,2.0,1.42299997806549,0.0,44.8168983459473
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,8.0,17.0,2.0,0.0,-0.487800002098083,0.237948834896088,0.0,0.0,3.0,1.0,1.46000003814697,1.0,-0.642000019550323,0.0,30.8059005737305
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,9.0,16.0,0.0,6.0,-0.621299982070923,0.386013686656952,0.0,0.0,8.0,0.0,1.78999996185303,2.0,0.409000009298325,6.0,42.771598815918
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,12.0,24.0,6.0,6.0,1.46350002288818,2.14183235168457,0.0,2.0,6.0,4.0,2.11999988555908,0.0,1.39699995517731,6.0,53.2535018920898
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,19.0,27.0,7.0,0.0,2.72370004653931,7.41854190826416,0.0,2.0,5.0,3.0,1.67999994754791,0.0,2.76999998092651,0.0,77.7978973388672
-InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,22.0,32.0,0.0,12.0,-3.28999996185303,10.8240995407104,0.0,0.0,20.0,0.0,2.33999991416931,4.0,-1.60000002384186,12.0,81.9224014282227
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,10.0,21.0,3.0,0.0,0.757499992847443,0.57380622625351,0.0,2.0,0.0,2.0,1.67999994754791,1.0,0.722000002861023,0.0,45.0453987121582
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,20.0,31.0,5.0,12.0,0.948599994182587,0.899841964244843,0.0,2.0,16.0,2.0,2.77999997138977,1.0,1.75199997425079,12.0,76.3904037475586
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,28.0,66.0,11.0,6.0,-0.770600020885468,0.59382438659668,2.0,7.0,12.0,16.0,3.66000008583069,0.0,7.65399980545044,6.0,106.09700012207
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,15.0,28.0,2.0,6.0,-0.155000001192093,0.0240250006318092,0.0,0.0,7.0,2.0,1.89999997615814,4.0,-0.528999984264374,6.0,64.4610977172852
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,26.0,45.0,3.0,12.0,0.228000000119209,0.0519840009510517,0.0,0.0,9.0,5.0,2.55999994277954,2.0,-0.0810000002384186,12.0,102.843399047852
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,2.0,5.0,3.0,0.0,0.774999976158142,0.600624978542328,0.0,0.0,0.0,0.0,1.35000002384186,0.0,1.38199996948242,0.0,11.5198001861572
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,25.0,46.0,2.0,6.0,1.51349997520447,2.29068231582642,0.0,2.0,7.0,0.0,3.44000005722046,2.0,3.49300003051758,6.0,88.3620986938477
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,7.0,8.0,8.0,0.0,3.37639999389648,11.4000768661499,0.0,2.0,0.0,1.0,1.01999998092651,1.0,3.88199996948242,0.0,41.8779983520508
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,9.0,20.0,10.0,0.0,-0.492900013923645,0.242950409650803,0.0,4.0,3.0,5.0,1.46000003814697,1.0,-0.377000004053116,0.0,33.7461013793945
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,8.0,14.0,0.0,6.0,0.277200013399124,0.076839841902256,0.0,0.0,8.0,0.0,1.89999997615814,2.0,1.08299994468689,6.0,34.1668014526367
-InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,28.0,58.0,12.0,0.0,0.471199989318848,0.222029432654381,0.0,5.0,5.0,9.0,2.89000010490417,2.0,0.904999971389771,0.0,99.7536010742188
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,22.0,35.0,7.0,12.0,1.29530000686646,1.67780208587646,0.0,2.0,17.0,3.0,3.0,0.0,2.67700004577637,12.0,84.1917037963867
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,14.0,23.0,0.0,12.0,1.85249996185303,3.43175625801086,0.0,0.0,13.0,1.0,2.67000007629395,2.0,2.57100009918213,12.0,61.0769004821777
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,8.0,14.0,1.0,6.0,0.278899997472763,0.0777852088212967,0.0,0.0,6.0,1.0,1.89999997615814,0.0,0.377000004053116,6.0,36.4939994812012
-InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,21.0,38.0,1.0,0.0,-1.46589994430542,2.14886283874512,1.0,0.0,4.0,2.0,1.57000005245209,6.0,-0.757000029087067,0.0,64.421501159668
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,8.0,12.0,2.0,0.0,0.336699992418289,0.113366886973381,0.0,0.0,6.0,1.0,1.24000000953674,0.0,-0.323000013828278,0.0,24.3743000030518
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,9.0,4.0,0.0,0.555599987506866,0.30869135260582,0.0,2.0,2.0,0.0,1.46000003814697,1.0,0.742999970912933,0.0,20.3145999908447
-InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,18.0,32.0,2.0,12.0,1.60930001735687,2.58984637260437,0.0,0.0,15.0,2.0,2.67000007629395,1.0,2.45900011062622,12.0,72.6808013916016
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,12.0,29.0,13.0,0.0,-0.134900003671646,0.0181980095803738,0.0,5.0,6.0,8.0,1.78999996185303,0.0,2.22900009155273,0.0,44.2860984802246
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,10.0,17.0,4.0,6.0,-0.224000006914139,0.0501759983599186,0.0,0.0,9.0,2.0,1.67999994754791,0.0,-0.446999996900558,6.0,40.3876991271973
-InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,27.0,39.0,2.0,6.0,-1.72850000858307,2.98771214485168,0.0,0.0,11.0,1.0,2.67000007629395,1.0,0.754999995231628,6.0,79.405403137207
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,8.0,14.0,0.0,6.0,0.277200013399124,0.076839841902256,0.0,0.0,8.0,0.0,1.89999997615814,2.0,0.653999984264374,6.0,34.1668014526367
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,17.0,30.0,0.0,12.0,-2.37120008468628,5.62258958816528,0.0,0.0,16.0,1.0,2.33999991416931,4.0,-0.582000017166138,12.0,73.6706008911133
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,10.0,5.0,0.0,0.57150000333786,0.326612263917923,0.0,0.0,4.0,1.0,1.35000002384186,2.0,0.497000008821487,0.0,15.5243997573853
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,8.0,18.0,2.0,0.0,-0.954599976539612,0.911261141300201,0.0,0.0,3.0,1.0,1.67999994754791,0.0,0.818000018596649,0.0,26.8162994384766
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,29.0,7.0,0.0,0.0841000005602837,0.0070728100836277,0.0,2.0,5.0,5.0,1.46000003814697,0.0,0.834999978542328,0.0,55.7243003845215
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,9.0,15.0,10.0,0.0,-0.118600003421307,0.0140659604221582,0.0,2.0,6.0,4.0,1.01999998092651,3.0,-0.767000019550323,0.0,28.9158992767334
-InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,19.0,25.0,0.0,12.0,0.933700025081635,0.87179571390152,0.0,0.0,17.0,0.0,2.67000007629395,1.0,0.708999991416931,12.0,69.3286972045898
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,7.0,13.0,2.0,5.0,-0.602800011634827,0.363367825746536,0.0,0.0,5.0,1.0,1.78999996185303,1.0,0.382999986410141,5.0,8.89589977264404
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,6.0,12.0,7.0,0.0,0.425300002098083,0.180880084633827,0.0,0.0,6.0,2.0,1.12999999523163,2.0,-0.149000003933907,0.0,22.8313007354736
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,16.0,32.0,1.0,0.0,-1.69229996204376,2.86387920379639,0.0,0.0,5.0,3.0,1.89999997615814,0.0,0.188999995589256,0.0,56.4845008850098
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,19.0,34.0,2.0,12.0,-0.975000023841858,0.950625002384186,0.0,0.0,16.0,3.0,2.55999994277954,2.0,0.882000029087067,12.0,79.8580017089844
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,5.0,18.0,6.0,0.0,0.981800019741058,0.963931262493134,0.0,0.0,0.0,1.0,1.89999997615814,0.0,1.32000005245209,0.0,26.8162994384766
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,3.0,12.0,4.0,0.0,1.79589998722076,3.22525691986084,0.0,3.0,2.0,0.0,1.89999997615814,0.0,1.84800004959106,0.0,19.9312992095947
-InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,32.0,58.0,11.0,12.0,0.716099977493286,0.512799203395844,0.0,7.0,7.0,8.0,3.44000005722046,3.0,2.04299998283386,12.0,121.12149810791
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,10.0,22.0,11.0,0.0,0.0143999997526407,0.000207360004424118,0.0,2.0,6.0,5.0,1.35000002384186,2.0,-0.633000016212463,0.0,38.9272994995117
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,13.0,27.0,3.0,6.0,1.2393000125885,1.53586447238922,0.0,3.0,8.0,4.0,2.45000004768372,0.0,2.54399991035461,6.0,57.9244995117188
-InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,22.0,28.0,3.0,19.0,-0.0465999990701675,0.00217155995778739,0.0,0.0,19.0,1.0,2.89000010490417,0.0,6.95699977874756,16.0,2.88579988479614
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,28.0,36.0,2.0,12.0,-1.13530004024506,1.28890609741211,0.0,0.0,18.0,1.0,2.77999997138977,5.0,1.65199995040894,12.0,90.2273025512695
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,11.0,21.0,2.0,0.0,-0.469199985265732,0.220148637890816,0.0,0.0,3.0,2.0,1.35000002384186,1.0,-0.153999999165535,0.0,39.0746002197266
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,17.0,31.0,11.0,6.0,1.86329996585846,3.47188687324524,0.0,3.0,6.0,7.0,2.00999999046326,4.0,2.32599997520447,6.0,61.6183013916016
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,19.0,25.0,3.0,12.0,1.2878999710083,1.65868639945984,0.0,0.0,16.0,3.0,2.11999988555908,0.0,4.76300001144409,12.0,15.7361001968384
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,10.0,24.0,11.0,0.0,-0.478100001811981,0.228579610586166,0.0,5.0,6.0,6.0,1.57000005245209,2.0,1.76999998092651,0.0,36.4803009033203
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,12.0,29.0,4.0,0.0,-2.05229997634888,4.21193552017212,0.0,2.0,3.0,3.0,2.11999988555908,2.0,1.39100003242493,0.0,41.7888984680176
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,12.0,19.0,0.0,6.0,0.767099976539612,0.588442385196686,0.0,0.0,9.0,0.0,2.23000001907349,0.0,0.76800000667572,6.0,44.7696990966797
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,17.0,29.0,4.0,12.0,1.89709997177124,3.59898829460144,0.0,2.0,15.0,2.0,2.77999997138977,1.0,2.74399995803833,12.0,72.6998977661133
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,16.0,33.0,6.0,0.0,1.18340003490448,1.40043556690216,0.0,3.0,4.0,3.0,1.67999994754791,4.0,0.544000029563904,0.0,60.3378982543945
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,17.0,28.0,2.0,6.0,-0.47189998626709,0.222689613699913,0.0,0.0,9.0,3.0,1.67999994754791,3.0,2.20499992370605,6.0,19.2633991241455
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,14.0,20.0,15.0,0.0,-0.0697999969124794,0.00487203989177942,0.0,3.0,4.0,8.0,0.469999998807907,0.0,0.976000010967255,0.0,25.5303001403809
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,55.0,89.0,4.0,24.0,3.1363000869751,9.83637809753418,2.0,2.0,23.0,13.0,3.99000000953674,3.0,0.791000008583069,24.0,216.126693725586
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,5.0,11.0,6.0,0.0,2.49469995498657,6.2235279083252,0.0,3.0,0.0,2.0,1.46000003814697,0.0,3.0550000667572,0.0,35.636100769043
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,10.0,18.0,2.0,0.0,-0.486900001764297,0.237071603536606,0.0,0.0,3.0,2.0,1.24000000953674,0.0,-0.017000000923872,0.0,33.8841018676758
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,20.0,26.0,0.0,12.0,0.370599985122681,0.137344360351562,0.0,0.0,18.0,0.0,2.55999994277954,2.0,0.206000000238419,12.0,70.934196472168
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,2.0,6.0,3.0,0.0,0.543099999427795,0.294957607984543,0.0,2.0,2.0,0.0,1.57000005245209,0.0,1.08800005912781,0.0,10.1890001296997
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,8.0,17.0,2.0,0.0,-0.689899981021881,0.47596201300621,0.0,2.0,5.0,1.0,1.89999997615814,0.0,0.282999992370605,0.0,29.0034008026123
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.0,17.0,0.0,6.0,1.90939998626709,3.64580845832825,0.0,0.0,7.0,0.0,1.89999997615814,0.0,1.20200002193451,6.0,52.7841987609863
-InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,19.0,35.0,20.0,0.0,4.28550004959106,18.3655109405518,1.0,3.0,5.0,12.0,1.24000000953674,0.0,4.01100015640259,0.0,83.1691970825195
-InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,32.0,83.0,33.0,0.0,-4.3621997833252,19.0287895202637,2.0,8.0,3.0,26.0,3.76999998092651,0.0,9.63399982452393,0.0,106.715103149414
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,16.0,29.0,0.0,12.0,0.478399991989136,0.228866562247276,0.0,0.0,7.0,2.0,2.67000007629395,2.0,0.924000024795532,12.0,71.1719970703125
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,9.0,22.0,10.0,0.0,0.157499998807907,0.0248062498867512,0.0,3.0,3.0,5.0,1.67999994754791,1.0,0.090999998152256,0.0,40.089900970459
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,27.0,56.0,1.0,0.0,0.760399997234344,0.578208148479462,1.0,0.0,5.0,0.0,3.44000005722046,2.0,5.11899995803833,0.0,91.8352966308594
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,22.0,39.0,5.0,6.0,2.52049994468689,6.3529200553894,0.0,2.0,9.0,4.0,2.23000001907349,3.0,1.17999994754791,6.0,87.6377029418945
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,15.0,26.0,2.0,12.0,1.07239997386932,1.15004181861877,0.0,0.0,14.0,3.0,2.55999994277954,2.0,2.37599992752075,12.0,67.1669998168945
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,18.0,30.0,2.0,15.0,0.691200017929077,0.477757453918457,0.0,2.0,14.0,1.0,2.77999997138977,1.0,2.05100011825562,13.0,74.5651016235352
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,5.0,13.0,0.0,0.0,-0.706900000572205,0.499707609415054,0.0,0.0,0.0,0.0,1.78999996185303,0.0,0.526000022888184,0.0,16.86669921875
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,4.0,12.0,5.0,0.0,-0.202099993824959,0.0408444106578827,0.0,3.0,3.0,0.0,1.57000005245209,1.0,0.428000003099442,0.0,19.729700088501
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,4.0,9.0,5.0,0.0,-1.90120005607605,3.61456155776978,0.0,0.0,2.0,1.0,1.12999999523163,1.0,-0.968999981880188,0.0,11.4048004150391
-InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,13.0,33.0,14.0,0.0,-0.92739999294281,0.860070765018463,0.0,4.0,6.0,8.0,1.89999997615814,1.0,2.3529999256134,0.0,49.8160018920898
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,17.0,2.0,6.0,-1.25680005550385,1.57954621315002,0.0,0.0,11.0,1.0,1.57000005245209,2.0,1.11899995803833,6.0,9.67249965667725
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,22.0,29.0,2.0,12.0,0.0678000003099442,0.00459684012457728,0.0,0.0,19.0,1.0,2.55999994277954,0.0,3.65100002288818,12.0,19.0799007415771
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,18.0,29.0,2.0,12.0,-0.905399978160858,0.819749176502228,0.0,0.0,17.0,2.0,2.23000001907349,2.0,-0.99099999666214,12.0,76.3081970214844
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,4.0,15.0,5.0,0.0,0.573300004005432,0.328672885894775,0.0,3.0,0.0,0.0,1.78999996185303,1.0,0.800999999046326,0.0,22.0650997161865
-InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,15.0,20.0,2.0,5.0,0.143500000238419,0.0205922499299049,0.0,0.0,8.0,2.0,1.24000000953674,3.0,1.38399994373322,5.0,27.4755992889404
-InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,27.0,43.0,4.0,12.0,0.693899989128113,0.481497198343277,0.0,2.0,16.0,5.0,2.89000010490417,1.0,1.4539999961853,12.0,101.468200683594
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,18.0,35.0,0.0,12.0,1.37119996547699,1.88018941879272,0.0,0.0,7.0,2.0,2.89000010490417,2.0,1.28600001335144,12.0,79.7360000610352
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,31.0,60.0,5.0,11.0,-1.17610001564026,1.38321125507355,0.0,2.0,6.0,8.0,2.89000010490417,4.0,0.456000000238419,11.0,120.499198913574
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,17.0,30.0,0.0,6.0,-0.456800013780594,0.208666235208511,0.0,0.0,7.0,0.0,2.45000004768372,3.0,0.953999996185303,6.0,61.1085014343262
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,21.0,41.0,3.0,12.0,1.85199999809265,3.42990398406982,0.0,0.0,16.0,4.0,3.0,1.0,2.47399997711182,12.0,93.3126983642578
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,7.0,16.0,8.0,0.0,-0.467200011014938,0.218275845050812,0.0,3.0,3.0,3.0,1.46000003814697,0.0,-0.628000020980835,0.0,29.6861991882324
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,10.0,23.0,0.0,6.0,1.54589998722076,2.38980674743652,0.0,0.0,7.0,0.0,2.33999991416931,1.0,1.28900003433228,6.0,47.3516006469727
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,12.0,0.0,0.0,-0.884400010108948,0.782163381576538,0.0,0.0,5.0,0.0,1.24000000953674,4.0,0.347000002861023,0.0,18.7336006164551
-InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,18.0,25.0,3.0,12.0,0.409599989652634,0.16777215898037,0.0,0.0,15.0,1.0,2.55999994277954,0.0,5.86100006103516,12.0,7.48680019378662
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,5.0,4.0,0.0,3.58459997177124,12.8493576049805,0.0,0.0,0.0,0.0,1.12999999523163,0.0,2.86400008201599,0.0,26.8490009307861
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,16.0,27.0,7.0,5.0,-0.354999989271164,0.126025006175041,0.0,2.0,8.0,5.0,1.01999998092651,3.0,-1.21200001239777,5.0,33.9707984924316
-InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,19.0,35.0,2.0,12.0,2.13059997558594,4.53945636749268,0.0,0.0,15.0,3.0,2.77999997138977,0.0,3.51500010490417,12.0,78.4681015014648
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,19.0,2.0,6.0,0.548799991607666,0.301181435585022,0.0,0.0,12.0,2.0,1.57000005245209,0.0,2.68199992179871,6.0,11.273699760437
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,17.0,38.0,8.0,6.0,0.114500001072884,0.0131102502346039,0.0,3.0,7.0,5.0,2.45000004768372,4.0,0.46900001168251,6.0,70.8731002807617
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,5.0,10.0,1.0,0.0,0.563000023365021,0.316969007253647,0.0,0.0,0.0,1.0,1.57000005245209,0.0,0.611999988555908,0.0,20.056999206543
-InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,96.0,182.0,3.0,6.0,-5.45800018310547,29.7897644042969,2.0,0.0,11.0,8.0,5.19999980926514,6.0,1.51999998092651,6.0,289.450012207031
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,7.0,19.0,8.0,0.0,-0.682500004768372,0.465806245803833,0.0,5.0,2.0,3.0,1.67999994754791,0.0,1.442999958992,0.0,23.8108997344971
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,23.0,38.0,5.0,12.0,2.95350003242493,8.72316265106201,0.0,0.0,20.0,5.0,2.55999994277954,0.0,2.20799994468689,12.0,89.5288009643555
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,21.0,39.0,5.0,6.0,0.0366000011563301,0.00133956002537161,0.0,2.0,15.0,5.0,2.55999994277954,0.0,3.03699994087219,6.0,78.1986999511719
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,12.0,19.0,0.0,6.0,0.767099976539612,0.588442385196686,0.0,0.0,9.0,0.0,2.23000001907349,0.0,0.76800000667572,6.0,44.7696990966797
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,13.0,0.0,6.0,2.68379998207092,7.20278263092041,0.0,0.0,7.0,0.0,1.46000003814697,1.0,3.61999988555908,6.0,56.1422996520996
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,24.0,32.0,0.0,24.0,3.11319994926453,9.69201469421387,1.0,0.0,20.0,0.0,3.66000008583069,0.0,5.95599985122681,20.0,93.4252014160156
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,11.0,23.0,1.0,0.0,2.48729991912842,6.18666124343872,0.0,0.0,3.0,1.0,1.57000005245209,0.0,1.8289999961853,0.0,49.611499786377
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,10.0,26.0,2.0,0.0,2.14240002632141,4.58987760543823,0.0,0.0,2.0,1.0,2.55999994277954,1.0,3.72900009155273,0.0,46.0152015686035
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,14.0,41.0,15.0,0.0,-2.54060006141663,6.45464849472046,2.0,11.0,3.0,11.0,2.45000004768372,0.0,5.05800008773804,0.0,51.1691017150879
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,31.0,45.0,3.0,12.0,0.563000023365021,0.316969007253647,0.0,0.0,27.0,4.0,2.23000001907349,3.0,-0.305999994277954,12.0,113.425003051758
-InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,29.0,54.0,0.0,0.0,-1.01660001277924,1.03347551822662,0.0,0.0,4.0,0.0,2.67000007629395,1.0,0.0799999982118607,0.0,93.2130966186523
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,8.0,20.0,9.0,0.0,-0.499000012874603,0.249000996351242,0.0,6.0,5.0,3.0,1.78999996185303,0.0,2.0699999332428,0.0,30.1527004241943
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,13.0,16.0,2.0,6.0,2.74830007553101,7.5531530380249,0.0,0.0,7.0,1.0,1.57000005245209,0.0,3.94099998474121,6.0,61.1803016662598
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,19.0,35.0,20.0,0.0,5.15250015258789,26.5482559204102,2.0,3.0,5.0,12.0,1.24000000953674,0.0,5.55000019073486,0.0,101.070198059082
-InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,10.0,21.0,4.0,0.0,0.330199986696243,0.109032042324543,0.0,0.0,4.0,2.0,1.46000003814697,3.0,1.39199995994568,0.0,41.6189994812012
-InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,24.0,49.0,0.0,0.0,0.174999997019768,0.0306250005960464,0.0,0.0,2.0,0.0,3.32999992370605,1.0,3.03500008583069,0.0,82.4268035888672
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,9.0,19.0,0.0,6.0,-0.543600022792816,0.295500963926315,0.0,0.0,8.0,0.0,2.00999999046326,2.0,0.0130000002682209,6.0,42.3373985290527
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,6.0,14.0,0.0,0.0,-0.261799991130829,0.0685392394661903,0.0,0.0,0.0,0.0,1.67999994754791,0.0,-0.379999995231628,0.0,22.0869998931885
-InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,18.0,29.0,4.0,12.0,1.80690002441406,3.26488757133484,0.0,2.0,15.0,2.0,2.67000007629395,1.0,1.80499994754791,12.0,72.8276977539062
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.0,18.0,4.0,6.0,0.945100009441376,0.893213987350464,0.0,0.0,9.0,2.0,1.89999997615814,0.0,0.620999991893768,6.0,44.6372985839844
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,18.0,23.0,2.0,5.0,-1.28090000152588,1.64070475101471,0.0,0.0,16.0,3.0,1.35000002384186,1.0,0.880999982357025,5.0,32.3368988037109
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,13.0,23.0,1.0,0.0,-0.761099994182587,0.579273223876953,0.0,0.0,5.0,3.0,1.57000005245209,0.0,0.759999990463257,0.0,50.7221984863281
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,18.0,24.0,4.0,5.0,0.318199992179871,0.101251237094402,0.0,2.0,16.0,3.0,1.35000002384186,2.0,1.28699994087219,5.0,26.1991996765137
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,20.0,34.0,6.0,12.0,1.60720002651215,2.58309173583984,0.0,3.0,10.0,5.0,2.89000010490417,1.0,3.10800004005432,12.0,84.3436965942383
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,11.0,18.0,2.0,6.0,-0.0983999967575073,0.00968256033957005,0.0,0.0,10.0,2.0,1.78999996185303,0.0,2.23900008201599,6.0,10.2016000747681
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,11.0,18.0,4.0,6.0,0.854900002479553,0.730854034423828,0.0,0.0,9.0,2.0,1.78999996185303,0.0,0.526000022888184,6.0,44.7650985717773
-InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,61.0,80.0,3.0,24.0,-3.44420003890991,11.8625135421753,2.0,0.0,56.0,9.0,2.33999991416931,8.0,-2.98799991607666,24.0,214.381393432617
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,3.0,8.0,4.0,0.0,0.552799999713898,0.305587828159332,0.0,0.0,3.0,0.0,1.24000000953674,2.0,0.0670000016689301,0.0,17.391300201416
-InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,49.0,80.0,4.0,16.0,-1.78890001773834,3.20016312599182,0.0,3.0,18.0,5.0,3.76999998092651,3.0,3.38199996948242,14.0,162.10270690918
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,14.0,21.0,3.0,5.0,0.389899998903275,0.152022004127502,0.0,0.0,8.0,2.0,1.57000005245209,1.0,1.74300003051758,5.0,12.2983999252319
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,9.0,12.0,2.0,0.0,-0.648500025272369,0.420552253723145,0.0,0.0,8.0,1.0,1.12999999523163,1.0,-0.976999998092651,0.0,26.4381008148193
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,10.0,24.0,2.0,0.0,-1.53059995174408,2.34273624420166,0.0,0.0,3.0,1.0,1.89999997615814,0.0,1.74500000476837,0.0,32.6394996643066
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,5.0,8.0,6.0,0.0,1.58940005302429,2.52619242668152,0.0,2.0,0.0,1.0,1.24000000953674,0.0,2.26300001144409,0.0,12.0193004608154
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,20.0,36.0,2.0,12.0,0.689499974250793,0.475410252809525,0.0,2.0,17.0,4.0,2.89000010490417,1.0,2.06800007820129,12.0,86.6268005371094
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,20.0,29.0,0.0,12.0,0.746500015258789,0.557262241840363,0.0,0.0,17.0,0.0,2.77999997138977,1.0,0.479000002145767,12.0,75.5550003051758
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,15.0,22.0,0.0,12.0,3.15300011634827,9.94140911102295,0.0,0.0,12.0,1.0,2.55999994277954,0.0,2.96199989318848,12.0,68.9038009643555
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,7.0,21.0,8.0,0.0,0.0804999992251396,0.00648025004193187,0.0,2.0,3.0,3.0,1.89999997615814,0.0,0.698000013828278,0.0,32.8469009399414
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,4.0,9.0,5.0,0.0,-0.468600004911423,0.219585955142975,0.0,3.0,5.0,1.0,1.57000005245209,1.0,-0.0439999997615814,0.0,18.0569000244141
-InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,14.0,24.0,2.0,6.0,-1.20560002326965,1.45347130298615,0.0,0.0,6.0,2.0,2.00999999046326,0.0,0.165000006556511,6.0,48.7565994262695
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,9.0,15.0,10.0,0.0,-0.913600027561188,0.834664940834045,0.0,0.0,9.0,4.0,0.800000011920929,2.0,-0.790000021457672,0.0,14.2807998657227
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,16.0,32.0,0.0,0.0,-1.77540004253387,3.15204524993896,0.0,0.0,3.0,0.0,2.11999988555908,2.0,0.861999988555908,0.0,45.557300567627
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,14.0,0.0,6.0,0.575399994850159,0.33108514547348,0.0,0.0,7.0,0.0,1.89999997615814,1.0,0.901000022888184,6.0,39.2218017578125
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,30.0,57.0,6.0,18.0,3.6470000743866,13.3006086349487,1.0,4.0,21.0,8.0,4.09999990463257,1.0,6.34200000762939,18.0,132.098602294922
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,12.0,17.0,3.0,6.0,-0.286399990320206,0.0820249617099762,0.0,0.0,12.0,2.0,1.67999994754791,1.0,1.91999995708466,6.0,10.1050996780396
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,4.0,10.0,5.0,0.0,0.519200026988983,0.269568651914597,0.0,3.0,5.0,1.0,1.57000005245209,2.0,0.617999970912933,0.0,18.5485000610352
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,9.0,21.0,1.0,0.0,-0.965300023555756,0.931804060935974,0.0,0.0,3.0,1.0,1.78999996185303,0.0,1.27799999713898,0.0,31.4006996154785
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,4.0,11.0,5.0,0.0,0.608200013637543,0.369907230138779,0.0,4.0,4.0,1.0,1.78999996185303,0.0,0.816999971866608,0.0,22.2698993682861
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,23.0,44.0,5.0,6.0,-0.399100005626678,0.159280806779861,0.0,2.0,6.0,5.0,2.45000004768372,0.0,1.74800002574921,6.0,80.3808975219727
-InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,19.0,37.0,7.0,11.0,0.0872000008821487,0.00760383997112513,0.0,2.0,7.0,6.0,2.55999994277954,0.0,1.11800003051758,11.0,83.9619979858398
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,8.0,15.0,9.0,0.0,0.825900018215179,0.682110786437988,0.0,2.0,6.0,4.0,1.12999999523163,2.0,0.479000002145767,0.0,27.4314994812012
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,20.0,28.0,5.0,12.0,4.80690002441406,23.1062870025635,0.0,2.0,6.0,3.0,2.45000004768372,0.0,4.05600023269653,12.0,93.4157028198242
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,20.0,35.0,3.0,0.0,-2.74819993972778,7.55260324478149,0.0,3.0,5.0,4.0,1.78999996185303,2.0,-1.40199995040894,0.0,62.8157997131348
-InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,17.0,31.0,10.0,6.0,1.02190005779266,1.0442795753479,0.0,2.0,10.0,6.0,1.78999996185303,0.0,-0.549000024795532,6.0,68.3355026245117
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,31.0,45.0,3.0,12.0,0.456299990415573,0.208209693431854,0.0,0.0,27.0,4.0,2.23000001907349,3.0,-0.305999994277954,12.0,113.349899291992
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,9.0,21.0,3.0,6.0,1.78069996833801,3.17089247703552,0.0,3.0,6.0,1.0,2.45000004768372,1.0,3.44199991226196,6.0,44.0035018920898
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,14.0,19.0,3.0,11.0,-0.0465999990701675,0.00217155995778739,0.0,0.0,13.0,1.0,2.00999999046326,0.0,2.7039999961853,10.0,2.88579988479614
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,16.0,30.0,6.0,0.0,-0.470800012350082,0.221652641892433,0.0,0.0,5.0,5.0,1.24000000953674,1.0,-0.568000018596649,0.0,56.2779998779297
-InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,20.0,29.0,4.0,12.0,1.24210000038147,1.5428124666214,0.0,2.0,17.0,1.0,2.77999997138977,1.0,1.26800000667572,12.0,75.6056976318359
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,24.0,39.0,4.0,12.0,0.45100000500679,0.203400999307632,0.0,2.0,21.0,4.0,2.45000004768372,2.0,-0.245000004768372,12.0,95.6656036376953
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,17.0,50.0,18.0,0.0,-3.40459990501404,11.5913009643555,2.0,14.0,3.0,14.0,2.77999997138977,0.0,6.7649998664856,0.0,59.9039001464844
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,8.0,16.0,9.0,0.0,-0.114100001752377,0.0130188101902604,0.0,2.0,6.0,4.0,1.12999999523163,3.0,-0.857999980449677,0.0,29.1236000061035
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,7.0,15.0,0.0,6.0,1.84979999065399,3.42176008224487,0.0,0.0,6.0,0.0,2.23000001907349,1.0,2.47399997711182,6.0,35.2378005981445
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,27.0,53.0,2.0,0.0,0.391999989748001,0.153663992881775,0.0,2.0,5.0,0.0,2.77999997138977,1.0,1.02699995040894,0.0,94.714599609375
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,4.0,11.0,5.0,0.0,-1.0025999546051,1.00520670413971,0.0,0.0,3.0,0.0,1.35000002384186,0.0,0.23199999332428,0.0,14.775899887085
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,19.0,38.0,7.0,6.0,1.87860000133514,3.52913784980774,0.0,4.0,7.0,9.0,2.45000004768372,1.0,3.21099996566772,6.0,81.5868988037109
-InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,17.0,25.0,7.0,0.0,1.01590001583099,1.03205275535583,0.0,0.0,15.0,3.0,1.67999994754791,2.0,1.67499995231628,0.0,30.6247997283936
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,7.0,17.0,0.0,0.0,0.947700023651123,0.898135304450989,0.0,0.0,0.0,0.0,1.57000005245209,1.0,-0.0450000017881393,0.0,33.3986015319824
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,11.0,16.0,0.0,6.0,-0.356000006198883,0.126736000180244,0.0,0.0,9.0,0.0,1.89999997615814,1.0,1.14199995994568,6.0,38.6888008117676
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,16.0,26.0,5.0,11.0,1.73619997501373,3.01439046859741,0.0,0.0,14.0,2.0,2.45000004768372,1.0,2.29200005531311,10.0,63.7247009277344
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,12.0,0.0,6.0,1.77209997177124,3.14033842086792,0.0,0.0,6.0,0.0,2.00999999046326,0.0,1.60399997234344,6.0,35.6720008850098
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,21.0,42.0,5.0,0.0,-0.150399997830391,0.0226201601326466,1.0,2.0,4.0,8.0,1.24000000953674,8.0,-0.250999987125397,0.0,83.9918975830078
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,9.0,23.0,10.0,0.0,-0.479900002479553,0.230304002761841,0.0,4.0,3.0,5.0,1.67999994754791,2.0,-1.49500000476837,0.0,40.1720008850098
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,57.0,79.0,3.0,30.0,-1.88810002803802,3.56492161750793,2.0,0.0,52.0,9.0,3.22000002861023,6.0,1.7610000371933,30.0,203.248397827148
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,28.0,57.0,5.0,6.0,-1.80219995975494,3.2479248046875,0.0,3.0,7.0,8.0,2.77999997138977,3.0,1.05599999427795,6.0,99.2518005371094
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,16.0,31.0,3.0,0.0,1.17110002040863,1.37147521972656,0.0,0.0,3.0,3.0,1.78999996185303,0.0,0.188999995589256,0.0,67.0607986450195
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,4.0,13.0,5.0,0.0,1.8614000082016,3.46480989456177,0.0,4.0,4.0,1.0,2.00999999046326,0.0,2.34800004959106,0.0,24.5764007568359
-InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,25.0,46.0,0.0,0.0,-0.567399978637695,0.321942746639252,0.0,0.0,3.0,0.0,2.45000004768372,2.0,0.0179999992251396,0.0,78.9782028198242
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,23.0,0.0,6.0,1.54589998722076,2.38980674743652,0.0,0.0,7.0,0.0,2.33999991416931,0.0,1.5,6.0,47.3516006469727
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,5.0,12.0,6.0,0.0,0.10530000180006,0.0110880900174379,0.0,2.0,5.0,2.0,1.67999994754791,0.0,0.694000005722046,0.0,21.1049995422363
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,12.0,22.0,13.0,0.0,-1.31159996986389,1.72029459476471,0.0,2.0,3.0,6.0,1.35000002384186,3.0,-1.79100000858307,0.0,38.2419013977051
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,17.0,35.0,0.0,0.0,-0.810400009155273,0.656748175621033,0.0,0.0,3.0,0.0,2.23000001907349,3.0,1.15900003910065,0.0,52.7211990356445
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,9.0,17.0,10.0,0.0,1.34860002994537,1.81872200965881,0.0,2.0,3.0,4.0,1.24000000953674,0.0,1.57299995422363,0.0,29.7943992614746
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,10.0,23.0,11.0,0.0,-0.034000001847744,0.00115599995478988,0.0,4.0,4.0,4.0,1.57000005245209,2.0,-0.247999995946884,0.0,39.0854988098145
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,21.0,40.0,9.0,0.0,-0.522899985313416,0.273424416780472,0.0,5.0,7.0,9.0,1.57000005245209,5.0,1.34500002861023,0.0,64.0654983520508
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,13.0,0.0,6.0,1.94640004634857,3.78847289085388,0.0,0.0,7.0,0.0,1.67999994754791,1.0,2.46600008010864,6.0,46.7098999023438
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,5.0,9.0,0.0,0.0,-0.0447000004351139,0.00199808995239437,0.0,0.0,3.0,0.0,1.57000005245209,0.0,-0.138999998569489,0.0,15.5530996322632
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,17.0,30.0,0.0,6.0,0.0472999997437,0.00223728991113603,0.0,0.0,7.0,0.0,2.45000004768372,3.0,1.28199994564056,6.0,61.2617988586426
-InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,21.0,32.0,0.0,12.0,1.46519994735718,2.14681100845337,0.0,0.0,16.0,1.0,2.45000004768372,2.0,1.80200004577637,12.0,75.1922988891602
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,29.0,54.0,4.0,0.0,-0.857699990272522,0.735649287700653,0.0,2.0,6.0,2.0,3.22000002861023,3.0,1.02100002765656,0.0,97.1956024169922
-InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,21.0,27.0,2.0,11.0,-0.380899995565414,0.14508481323719,0.0,0.0,18.0,2.0,2.00999999046326,1.0,3.32699990272522,10.0,25.6646995544434
-InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,27.0,39.0,3.0,11.0,0.449499994516373,0.202050253748894,0.0,0.0,18.0,3.0,2.33999991416931,0.0,3.39000010490417,10.0,34.0452003479004
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,4.0,10.0,5.0,0.0,-1.19149994850159,1.41967225074768,0.0,2.0,3.0,1.0,1.35000002384186,2.0,-3.34999990463257,0.0,16.0034008026123
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,10.0,18.0,2.0,5.0,0.0841000005602837,0.0070728100836277,0.0,0.0,8.0,1.0,1.46000003814697,1.0,0.834999978542328,5.0,55.7243003845215
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,25.0,22.0,0.0,0.0,5.35629987716675,28.6899490356445,1.0,0.0,0.0,0.0,1.35000002384186,0.0,5.97900009155273,0.0,88.0130996704102
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,4.0,11.0,5.0,0.0,0.0908000022172928,0.0082446401938796,0.0,0.0,3.0,1.0,1.35000002384186,0.0,-0.275000005960464,0.0,20.050500869751
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,10.0,29.0,11.0,0.0,-1.11600005626678,1.2454559803009,0.0,0.0,5.0,3.0,1.57000005245209,0.0,-0.560999989509583,0.0,48.6383018493652
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,13.0,27.0,5.0,0.0,-1.93599998950958,3.74809598922729,0.0,0.0,3.0,3.0,1.35000002384186,3.0,-1.98099994659424,0.0,43.4147987365723
-InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,48.0,89.0,9.0,6.0,1.6298999786377,2.656574010849,1.0,4.0,7.0,13.0,4.32000017166138,2.0,4.6230001449585,6.0,175.290298461914
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0,14.0,2.0,6.0,2.55640006065369,6.53518104553223,0.0,0.0,10.0,0.0,1.67999994754791,0.0,2.40599989891052,6.0,59.7775993347168
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,10.0,25.0,11.0,0.0,-1.00940001010895,1.01888835430145,0.0,3.0,3.0,5.0,1.57000005245209,2.0,-0.773000001907349,0.0,41.8039016723633
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,17.0,26.0,3.0,6.0,0.0781999975442886,0.00611524004489183,0.0,0.0,9.0,1.0,2.45000004768372,1.0,4.86499977111816,6.0,12.6166000366211
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,11.0,22.0,12.0,0.0,0.429199993610382,0.184212639927864,0.0,2.0,6.0,6.0,1.24000000953674,2.0,-0.291000008583069,0.0,43.9767990112305
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.0,13.0,6.0,0.0,0.821900010108948,0.675519585609436,0.0,2.0,4.0,2.0,1.46000003814697,2.0,0.920000016689301,0.0,19.8181991577148
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,5.0,13.0,2.0,0.0,-0.42960000038147,0.184556156396866,0.0,2.0,0.0,1.0,1.78999996185303,0.0,0.628000020980835,0.0,18.5394992828369
-InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,27.0,47.0,3.0,6.0,-1.19219994544983,1.42134082317352,0.0,0.0,12.0,5.0,2.67000007629395,1.0,2.28600001335144,6.0,94.3161010742188
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,10.0,16.0,2.0,6.0,-0.394199997186661,0.155393645167351,0.0,0.0,10.0,2.0,1.67999994754791,2.0,0.319999992847443,6.0,36.918701171875
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,8.0,14.0,2.0,0.0,0.223100006580353,0.0497736111283302,0.0,0.0,4.0,1.0,1.46000003814697,0.0,0.449000000953674,0.0,30.0191993713379
-InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,25.0,37.0,0.0,21.0,3.21659994125366,10.3465156555176,1.0,0.0,18.0,0.0,3.76999998092651,0.0,6.13399982452393,18.0,97.1194000244141
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,12.0,19.0,4.0,6.0,0.474999994039536,0.225624993443489,0.0,0.0,11.0,3.0,1.67999994754791,0.0,0.275000005960464,6.0,45.407901763916
-InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,20.0,30.0,0.0,0.0,-0.929899990558624,0.864714026451111,0.0,0.0,11.0,3.0,2.23000001907349,0.0,0.744000017642975,0.0,66.2043991088867
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,9.0,24.0,10.0,0.0,1.23570001125336,1.52695453166962,0.0,4.0,3.0,5.0,2.11999988555908,0.0,2.18600010871887,0.0,39.9681015014648
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,21.0,24.0,7.0,10.0,1.40639996528625,1.97796094417572,0.0,2.0,16.0,4.0,1.24000000953674,1.0,2.45199990272522,10.0,27.209400177002
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,17.0,24.0,5.0,0.0,3.23449993133545,10.4619903564453,0.0,0.0,5.0,2.0,1.67999994754791,0.0,2.26799988746643,0.0,68.1818008422852
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,2.0,9.0,3.0,0.0,-0.107600003480911,0.0115777598693967,0.0,2.0,0.0,0.0,1.57000005245209,1.0,-0.0759999975562096,0.0,12.555100440979
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,27.0,48.0,2.0,0.0,0.235100001096725,0.0552720092236996,0.0,2.0,5.0,1.0,2.67000007629395,2.0,0.137999996542931,0.0,88.9273986816406
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,15.0,26.0,0.0,12.0,0.0221999995410442,0.000492840015795082,0.0,0.0,14.0,1.0,2.55999994277954,2.0,0.824000000953674,12.0,66.5709991455078
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,63.0,82.0,3.0,24.0,-4.57040023803711,20.8885555267334,2.0,0.0,58.0,9.0,2.11999988555908,10.0,-2.71399998664856,24.0,217.592407226562
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,24.0,39.0,0.0,12.0,0.715399980545044,0.511797189712524,0.0,0.0,22.0,2.0,3.22000002861023,3.0,1.83599996566772,12.0,101.539497375488
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,7.0,16.0,2.0,0.0,-0.728299975395203,0.530420899391174,0.0,0.0,3.0,0.0,1.78999996185303,1.0,0.593999981880188,0.0,23.8024997711182
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,27.0,0.0,12.0,-0.634299993515015,0.402336478233337,0.0,0.0,15.0,2.0,2.45000004768372,2.0,0.757000029087067,12.0,69.2856979370117
-InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,18.0,27.0,2.0,15.0,-0.327399998903275,0.107190757989883,0.0,0.0,15.0,1.0,2.55999994277954,1.0,1.4539999961853,13.0,69.9392013549805
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,16.0,25.0,3.0,12.0,1.79939997196198,3.23784041404724,0.0,0.0,15.0,3.0,2.45000004768372,0.0,1.51699995994568,12.0,69.2240982055664
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,13.0,22.0,0.0,11.0,-0.445600003004074,0.198559358716011,0.0,0.0,12.0,0.0,2.33999991416931,2.0,0.129999995231628,10.0,56.2523994445801
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,5.0,15.0,6.0,0.0,-0.125900000333786,0.0158508103340864,0.0,4.0,3.0,1.0,1.67999994754791,1.0,0.680999994277954,0.0,24.7532005310059
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,21.0,40.0,3.0,12.0,1.69379997253418,2.86895847320557,0.0,0.0,16.0,4.0,3.0,0.0,2.06800007820129,12.0,92.0556030273438
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,2.0,7.0,3.0,0.0,-0.182500004768372,0.033306248486042,0.0,2.0,1.0,0.0,1.57000005245209,0.0,0.333999991416931,0.0,11.7182998657227
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,4.0,8.0,5.0,0.0,1.83259999752045,3.35842275619507,0.0,2.0,0.0,0.0,1.35000002384186,0.0,2.33200001716614,0.0,21.3824996948242
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,11.0,30.0,12.0,0.0,-1.63999998569489,2.68959999084473,0.0,4.0,3.0,8.0,1.89999997615814,1.0,1.08200001716614,0.0,42.9034004211426
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,16.0,35.0,6.0,6.0,-0.297300010919571,0.0883872881531715,0.0,0.0,9.0,6.0,2.33999991416931,3.0,1.24899995326996,6.0,68.1613006591797
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.0,20.0,3.0,6.0,1.17439997196198,1.37921535968781,0.0,0.0,7.0,1.0,2.23000001907349,0.0,1.56099998950958,6.0,44.5749015808105
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,18.0,28.0,2.0,6.0,-0.260800004005432,0.0680166408419609,0.0,0.0,11.0,1.0,2.33999991416931,0.0,0.837999999523163,6.0,60.3039016723633
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,8.0,16.0,9.0,0.0,1.04209995269775,1.08597242832184,0.0,3.0,6.0,4.0,1.35000002384186,2.0,0.465999990701675,0.0,31.9939994812012
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,9.0,20.0,10.0,0.0,1.01890003681183,1.03815722465515,0.0,2.0,6.0,5.0,1.46000003814697,0.0,0.732999980449677,0.0,34.9309005737305
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,19.0,28.0,5.0,10.0,-0.116300001740456,0.0135256899520755,0.0,3.0,16.0,4.0,1.67999994754791,1.0,3.02099990844727,10.0,33.0503005981445
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,30.0,46.0,8.0,12.0,1.38610005378723,1.92127323150635,0.0,3.0,13.0,5.0,2.77999997138977,3.0,2.51600003242493,12.0,107.690498352051
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,8.0,19.0,9.0,0.0,-0.959299981594086,0.920256495475769,0.0,3.0,3.0,4.0,1.35000002384186,2.0,-1.65600001811981,0.0,32.3053016662598
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,18.0,27.0,0.0,11.0,-0.32039999961853,0.102656163275242,0.0,0.0,14.0,0.0,2.11999988555908,2.0,1.47300004959106,10.0,64.7283020019531
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,8.0,19.0,9.0,0.0,0.533599972724915,0.284728974103928,0.0,3.0,0.0,4.0,1.57000005245209,0.0,1.20200002193451,0.0,43.7966995239258
-InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,27.0,42.0,7.0,11.0,-0.31700000166893,0.100488997995853,0.0,2.0,18.0,7.0,2.23000001907349,2.0,2.37199997901917,10.0,37.5553016662598
-InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,15.0,20.0,2.0,5.0,-0.414700001478195,0.171976089477539,0.0,0.0,8.0,2.0,1.24000000953674,3.0,1.59899997711182,5.0,21.0323009490967
-InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,17.0,24.0,2.0,5.0,-0.510399997234344,0.260508149862289,0.0,0.0,14.0,3.0,1.46000003814697,1.0,1.52999997138977,5.0,32.2709999084473
-InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,30.0,56.0,4.0,0.0,0.717899978160858,0.515380382537842,0.0,2.0,7.0,3.0,2.89000010490417,0.0,1.22800004482269,0.0,103.52619934082
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,3.0,7.0,4.0,0.0,0.635500013828278,0.403860241174698,0.0,3.0,4.0,0.0,1.67999994754791,0.0,0.319999992847443,0.0,16.2707004547119
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,4.0,10.0,5.0,0.0,1.78369998931885,3.18158578872681,0.0,4.0,4.0,1.0,1.78999996185303,0.0,1.68900001049042,0.0,25.0105991363525
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,15.0,21.0,2.0,5.0,0.392899990081787,0.154370412230492,0.0,0.0,8.0,2.0,1.46000003814697,2.0,1.60199999809265,5.0,29.1082000732422
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,9.0,18.0,2.0,6.0,-0.291900008916855,0.0852056071162224,0.0,0.0,8.0,1.0,2.00999999046326,1.0,0.564000010490417,6.0,41.1491012573242
-InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,21.0,39.0,5.0,6.0,-4.54199981689453,20.6297645568848,2.0,0.0,9.0,9.0,1.12999999523163,6.0,-3.11100006103516,6.0,66.2901000976562
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,21.0,35.0,4.0,6.0,0.816900014877319,0.667325615882874,0.0,2.0,18.0,3.0,2.55999994277954,2.0,1.78699994087219,6.0,83.5300979614258
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,15.0,44.0,16.0,0.0,-2.82859992980957,8.00097751617432,2.0,12.0,3.0,12.0,2.55999994277954,0.0,5.6269998550415,0.0,54.0806999206543
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,3.0,8.0,4.0,0.0,1.51180005073547,2.28553915023804,0.0,2.0,0.0,1.0,1.46000003814697,0.0,1.74000000953674,0.0,20.6555995941162
-InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,19.0,32.0,2.0,0.0,-0.0286999996751547,0.000823689973913133,0.0,0.0,13.0,0.0,2.33999991416931,2.0,2.54999995231628,0.0,63.5586013793945
-InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,21.0,27.0,0.0,12.0,-0.192499995231628,0.0370562486350536,0.0,0.0,19.0,0.0,2.45000004768372,3.0,0.976000010967255,12.0,72.5397033691406
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,17.0,25.0,0.0,11.0,-0.172900006175041,0.0298944097012281,0.0,0.0,14.0,0.0,2.23000001907349,2.0,1.74300003051758,10.0,62.4096984863281
-InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,22.0,44.0,7.0,12.0,0.238000005483627,0.0566440001130104,0.0,2.0,7.0,7.0,2.89000010490417,0.0,1.04499995708466,12.0,93.3411026000977
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,17.0,22.0,0.0,12.0,3.89039993286133,15.1352119445801,0.0,0.0,12.0,1.0,2.33999991416931,0.0,3.69400000572205,12.0,78.3361968994141
-InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,27.0,50.0,2.0,0.0,-0.278400003910065,0.0775065571069717,0.0,2.0,5.0,1.0,2.67000007629395,2.0,0.5,0.0,88.6892013549805
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,8.0,16.0,2.0,0.0,0.089199997484684,0.00795663986355066,0.0,0.0,3.0,1.0,1.67999994754791,0.0,0.501999974250793,0.0,31.3117008209229
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,22.0,38.0,8.0,12.0,2.78870010375977,7.77684783935547,0.0,3.0,13.0,5.0,2.89000010490417,0.0,2.96399998664856,12.0,90.8908004760742
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,10.0,17.0,4.0,6.0,-1.230299949646,1.51363813877106,0.0,0.0,10.0,2.0,1.67999994754791,2.0,-0.570999979972839,6.0,12.7256002426147
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,54.0,92.0,4.0,24.0,1.36240005493164,1.8561338186264,1.0,2.0,22.0,12.0,4.53999996185303,2.0,2.83800005912781,24.0,216.395294189453
-InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,28.0,51.0,2.0,0.0,-0.875400006771088,0.766325175762177,0.0,2.0,5.0,1.0,2.55999994277954,2.0,-1.13999998569489,0.0,86.7670974731445
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,38.0,49.0,3.0,17.0,-0.880400002002716,0.775104165077209,1.0,0.0,35.0,5.0,2.00999999046326,4.0,-1.82099997997284,16.0,133.229995727539
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,10.0,17.0,0.0,6.0,1.01489996910095,1.03002202510834,0.0,0.0,6.0,1.0,2.23000001907349,0.0,1.00499999523163,6.0,39.464900970459
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,14.0,30.0,4.0,0.0,0.658900022506714,0.434149205684662,0.0,2.0,7.0,2.0,1.67999994754791,3.0,2.18400001525879,0.0,54.185001373291
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,11.0,24.0,12.0,0.0,-0.241999998688698,0.0585639998316765,0.0,6.0,0.0,5.0,1.46000003814697,4.0,-0.272000014781952,0.0,50.472599029541
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,9.0,17.0,2.0,6.0,0.341699987649918,0.116758890450001,0.0,0.0,8.0,1.0,2.00999999046326,1.0,0.975000023841858,6.0,39.2047996520996
-InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,21.0,32.0,7.0,12.0,3.7335000038147,13.939022064209,0.0,3.0,6.0,4.0,2.77999997138977,2.0,3.01500010490417,12.0,84.0824966430664
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,4.0,12.0,5.0,0.0,1.8507000207901,3.42509055137634,0.0,3.0,2.0,0.0,1.78999996185303,0.0,1.71300005912781,0.0,24.7329006195068
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,10.0,29.0,11.0,0.0,-1.13999998569489,1.29960000514984,0.0,4.0,3.0,7.0,2.00999999046326,0.0,2.42499995231628,0.0,41.5252990722656
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,6.0,17.0,7.0,0.0,-1.02830004692078,1.05740094184875,0.0,2.0,0.0,4.0,1.57000005245209,2.0,-1.39800000190735,0.0,25.5970993041992
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,20.0,4.0,6.0,0.321799993515015,0.103555239737034,0.0,2.0,10.0,1.0,2.00999999046326,2.0,0.61599999666214,6.0,45.7897987365723
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,12.0,25.0,13.0,0.0,0.657999992370605,0.432963997125626,0.0,3.0,6.0,5.0,1.35000002384186,2.0,0.270999997854233,0.0,48.0792007446289
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,13.0,26.0,4.0,6.0,0.636699974536896,0.40538689494133,0.0,2.0,10.0,3.0,2.23000001907349,1.0,1.36000001430511,6.0,55.1216011047363
-InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,22.0,39.0,2.0,6.0,0.30579999089241,0.0935136377811432,0.0,0.0,13.0,3.0,2.23000001907349,1.0,1.42700004577637,6.0,83.5009002685547
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,13.0,37.0,14.0,0.0,-3.24729990959167,10.5449571609497,0.0,11.0,3.0,10.0,2.33999991416931,2.0,2.89299988746643,0.0,43.9956016540527
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,18.0,32.0,3.0,12.0,1.68420004844666,2.83652973175049,0.0,0.0,15.0,3.0,2.67000007629395,0.0,3.12299990653992,12.0,74.1860961914062
-InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,15.0,17.0,2.0,10.0,-0.815100014209747,0.664388000965118,0.0,0.0,14.0,2.0,1.24000000953674,0.0,0.672999978065491,10.0,8.68859958648682
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,8.0,16.0,0.0,6.0,-0.990000009536743,0.980099976062775,0.0,0.0,8.0,0.0,1.89999997615814,2.0,-0.167999997735023,6.0,38.0554008483887
-InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,27.0,57.0,14.0,12.0,1.95860004425049,3.83611392974854,0.0,7.0,6.0,9.0,3.66000008583069,0.0,4.98299980163574,12.0,114.469596862793
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,9.0,21.0,10.0,0.0,0.907500028610229,0.823556244373322,0.0,3.0,6.0,4.0,1.46000003814697,2.0,0.929000020027161,0.0,36.1146011352539
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,11.0,2.0,5.0,-0.346500009298325,0.120062246918678,0.0,0.0,7.0,1.0,1.78999996185303,0.0,1.057000041008,5.0,7.91300010681152
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,19.0,37.0,7.0,6.0,1.22479999065399,1.50013506412506,0.0,3.0,7.0,8.0,2.23000001907349,2.0,-0.565999984741211,6.0,81.6709976196289
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,10.0,24.0,0.0,0.0,1.94889998435974,3.79821109771729,0.0,0.0,4.0,0.0,2.33999991416931,0.0,1.98199999332428,0.0,42.6464004516602
-InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,32.0,48.0,3.0,17.0,1.25709998607635,1.58030045032501,0.0,0.0,27.0,4.0,2.33999991416931,3.0,2.15599989891052,16.0,113.709701538086
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,20.0,23.0,3.0,0.0,2.4423999786377,5.96531772613525,0.0,0.0,3.0,2.0,1.35000002384186,2.0,1.2849999666214,0.0,71.7750015258789
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,11.0,27.0,12.0,0.0,-0.766099989414215,0.586909234523773,0.0,6.0,6.0,7.0,1.67999994754791,2.0,2.33899998664856,0.0,39.3918991088867
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,14.0,29.0,15.0,0.0,-1.51010000705719,2.28040194511414,0.0,5.0,6.0,7.0,1.35000002384186,3.0,-3.08800005912781,0.0,47.9440994262695
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,16.0,29.0,1.0,6.0,1.01540005207062,1.03103721141815,0.0,0.0,12.0,1.0,2.45000004768372,0.0,1.06299996376038,6.0,36.029598236084
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,12.0,20.0,0.0,11.0,0.75110000371933,0.564151227474213,0.0,0.0,11.0,0.0,2.45000004768372,0.0,1.67700004577637,10.0,52.7025985717773
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,19.0,24.0,3.0,5.0,-0.1875,0.03515625,0.0,0.0,17.0,2.0,2.00999999046326,0.0,2.58500003814697,5.0,7.40290021896362
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,48.0,100.0,8.0,6.0,-2.59859991073608,6.75272178649902,1.0,7.0,7.0,14.0,5.19999980926514,0.0,4.80000019073486,6.0,47.8146018981934
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,17.0,33.0,18.0,0.0,-1.90499997138977,3.62902498245239,0.0,6.0,6.0,8.0,1.24000000953674,5.0,-3.41100001335144,0.0,57.6123008728027
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,25.0,54.0,12.0,6.0,-1.27579998970032,1.62766563892365,1.0,4.0,8.0,13.0,3.0,0.0,3.28099989891052,6.0,93.1712036132812
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,7.0,15.0,2.0,0.0,-0.666599988937378,0.444355547428131,0.0,0.0,3.0,1.0,1.57000005245209,0.0,0.46000000834465,0.0,23.9046993255615
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,8.0,16.0,2.0,0.0,-0.820699989795685,0.673548519611359,0.0,0.0,4.0,1.0,1.46000003814697,0.0,0.564999997615814,0.0,25.5237998962402
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,15.0,39.0,2.0,0.0,-2.97059988975525,8.82446479797363,0.0,0.0,3.0,1.0,2.45000004768372,0.0,4.59000015258789,0.0,47.1974983215332
-InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,24.0,42.0,4.0,6.0,-1.32780003547668,1.76305282115936,0.0,3.0,6.0,5.0,1.89999997615814,5.0,-0.587999999523163,6.0,80.2148971557617
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,14.0,20.0,6.0,5.0,-0.309399992227554,0.0957283601164818,0.0,0.0,14.0,4.0,1.24000000953674,3.0,2.30399990081787,5.0,23.0333995819092
-InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,19.0,35.0,1.0,6.0,0.484200000762939,0.23444963991642,0.0,0.0,9.0,3.0,2.33999991416931,0.0,1.36800003051758,6.0,73.8518981933594
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,23.0,32.0,4.0,11.0,-0.344099998474121,0.118404813110828,0.0,2.0,20.0,4.0,1.46000003814697,2.0,1.70799994468689,11.0,32.3064994812012
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,17.0,26.0,0.0,12.0,0.759599983692169,0.576992154121399,0.0,0.0,14.0,1.0,2.33999991416931,2.0,1.55599999427795,12.0,76.0034027099609
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,10.0,17.0,2.0,6.0,0.595399975776672,0.354501157999039,0.0,0.0,9.0,1.0,1.89999997615814,0.0,3.21700000762939,6.0,8.38790035247803
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,26.0,22.0,0.0,0.0,5.84999990463257,34.2224998474121,1.0,0.0,0.0,0.0,1.24000000953674,0.0,6.35799980163574,0.0,92.3588027954102
-InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,18.0,31.0,2.0,6.0,0.276100009679794,0.0762312114238739,0.0,2.0,9.0,2.0,2.23000001907349,1.0,0.381000012159348,6.0,63.1978988647461
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,16.0,21.0,2.0,10.0,-0.625999987125397,0.391876012086868,0.0,0.0,15.0,3.0,1.35000002384186,2.0,0.989000022411346,10.0,20.8824996948242
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,6.0,15.0,7.0,0.0,0.862399995326996,0.743733763694763,0.0,3.0,5.0,3.0,1.78999996185303,1.0,0.955999970436096,0.0,26.3542995452881
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,7.0,19.0,8.0,0.0,1.65050005912781,2.72415018081665,0.0,2.0,0.0,4.0,1.67999994754791,0.0,1.59300005435944,0.0,38.6747016906738
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,8.0,19.0,9.0,0.0,-0.987999975681305,0.976144015789032,0.0,2.0,3.0,5.0,1.35000002384186,2.0,-1.692999958992,0.0,32.6351013183594
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,49.0,109.0,50.0,0.0,-4.60459995269775,21.2023410797119,3.0,20.0,3.0,31.0,3.44000005722046,0.0,1.73099994659424,0.0,161.808502197266
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,10.0,23.0,11.0,0.0,-0.342500001192093,0.117306247353554,0.0,3.0,3.0,6.0,1.57000005245209,2.0,-1.04100000858307,0.0,41.4679985046387
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,27.0,54.0,4.0,0.0,0.554099977016449,0.3070268034935,0.0,2.0,3.0,2.0,3.44000005722046,2.0,3.77500009536743,0.0,91.5783004760742
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,20.0,22.0,0.0,12.0,2.66899991035461,7.12356090545654,0.0,0.0,14.0,0.0,2.11999988555908,0.0,4.15999984741211,12.0,25.7005996704102
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,21.0,26.0,0.0,12.0,1.20550000667572,1.45323026180267,0.0,0.0,17.0,0.0,2.45000004768372,1.0,1.80400002002716,12.0,86.3414001464844
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,12.0,0.0,6.0,-0.378699988126755,0.143413692712784,0.0,0.0,7.0,0.0,1.46000003814697,1.0,-0.27700001001358,6.0,32.684398651123
-InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,20.0,36.0,9.0,0.0,-1.07469999790192,1.15498006343842,0.0,2.0,6.0,6.0,1.24000000953674,5.0,-1.57200002670288,0.0,65.4400024414062
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.0,15.0,7.0,0.0,1.07599997520447,1.15777599811554,0.0,6.0,6.0,2.0,2.00999999046326,0.0,1.5110000371933,0.0,32.5885009765625
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,6.0,12.0,7.0,0.0,0.373800009489059,0.13972644507885,0.0,2.0,5.0,2.0,1.35000002384186,1.0,-0.0560000017285347,0.0,25.3031997680664
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,5.0,14.0,6.0,0.0,0.341199994087219,0.116417437791824,0.0,2.0,3.0,2.0,1.46000003814697,0.0,0.148000001907349,0.0,24.3442993164062
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,19.0,32.0,7.0,6.0,1.99810004234314,3.99240350723267,0.0,3.0,7.0,4.0,2.33999991416931,1.0,2.25799989700317,6.0,73.4293975830078
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,16.0,23.0,0.0,15.0,0.171200007200241,0.0293094404041767,0.0,0.0,14.0,0.0,2.55999994277954,1.0,1.21399998664856,13.0,63.2957000732422
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,5.0,12.0,6.0,0.0,-0.353300005197525,0.12482088804245,0.0,0.0,4.0,1.0,1.24000000953674,0.0,0.0769999995827675,0.0,16.7791996002197
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,21.0,44.0,11.0,6.0,2.4867000579834,6.18367671966553,0.0,3.0,7.0,9.0,2.45000004768372,0.0,2.3840000629425,6.0,90.7237014770508
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,21.0,42.0,8.0,12.0,1.09650003910065,1.20231223106384,0.0,2.0,6.0,6.0,3.0,0.0,0.945999979972839,12.0,89.5445022583008
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,11.0,23.0,12.0,0.0,0.219999998807907,0.0483999997377396,0.0,3.0,6.0,5.0,1.46000003814697,1.0,-0.623000025749207,0.0,42.4575004577637
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,18.0,32.0,4.0,6.0,0.232800006866455,0.0541958399116993,0.0,2.0,6.0,4.0,2.00999999046326,4.0,0.681999981403351,6.0,64.4306030273438
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,3.0,4.0,4.0,0.0,0.971199989318848,0.94322943687439,0.0,2.0,2.0,0.0,1.46000003814697,0.0,1.98599994182587,0.0,20.1837997436523
-InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,51.0,84.0,4.0,24.0,1.81560003757477,3.29640340805054,1.0,2.0,21.0,11.0,4.42999982833862,2.0,2.68099999427795,24.0,202.962997436523
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,38.0,49.0,3.0,17.0,-0.773699998855591,0.59861171245575,1.0,0.0,35.0,5.0,2.00999999046326,4.0,-1.82099997997284,16.0,133.305099487305
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,29.0,4.0,0.0,0.0841000005602837,0.0070728100836277,0.0,2.0,5.0,5.0,1.46000003814697,1.0,0.834999978542328,0.0,55.7243003845215
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,13.0,22.0,3.0,6.0,1.04019999504089,1.08201599121094,0.0,3.0,8.0,2.0,2.33999991416931,0.0,2.47099995613098,6.0,50.7649993896484
-InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,20.0,31.0,3.0,5.0,-1.27649998664856,1.62945222854614,0.0,2.0,14.0,5.0,1.57000005245209,1.0,0.437000006437302,5.0,43.4118995666504
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,8.0,17.0,0.0,6.0,0.65310001373291,0.426539599895477,0.0,0.0,7.0,0.0,2.11999988555908,1.0,0.716000020503998,6.0,38.7876014709473
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,8.0,16.0,2.0,0.0,-0.889299988746643,0.790854513645172,0.0,0.0,3.0,1.0,1.46000003814697,1.0,-0.569999992847443,0.0,26.9556007385254
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,11.0,26.0,12.0,0.0,-1.50940001010895,2.2782883644104,0.0,3.0,3.0,6.0,1.46000003814697,3.0,-1.90499997138977,0.0,43.181999206543
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,19.0,30.0,4.0,12.0,1.9621000289917,3.8498363494873,0.0,2.0,15.0,1.0,2.89000010490417,1.0,2.59800004959106,12.0,74.8607025146484
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,24.0,43.0,7.0,12.0,1.53629994392395,2.36021757125854,0.0,4.0,12.0,9.0,3.10999989509583,0.0,3.38800001144409,12.0,91.9810028076172
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,18.0,2.0,6.0,1.51470005512238,2.2943160533905,0.0,2.0,6.0,1.0,2.33999991416931,0.0,2.93799996376038,6.0,40.0862007141113
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,9.0,16.0,1.0,6.0,1.37969994544983,1.90357208251953,0.0,0.0,8.0,1.0,2.00999999046326,1.0,1.07299995422363,6.0,36.0083999633789
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,3.0,10.0,4.0,0.0,1.41499996185303,2.00222492218018,0.0,4.0,4.0,1.0,1.89999997615814,0.0,1.9559999704361,0.0,20.2943992614746
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,28.0,53.0,4.0,0.0,1.32949995994568,1.76757025718689,0.0,2.0,4.0,2.0,3.54999995231628,0.0,3.98399996757507,0.0,93.5656967163086
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,16.0,25.0,0.0,12.0,0.931100010871887,0.86694723367691,0.0,0.0,14.0,2.0,2.45000004768372,1.0,1.82599997520447,12.0,70.4521026611328
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,6.0,8.0,7.0,0.0,2.29769992828369,5.27942514419556,0.0,2.0,0.0,1.0,1.12999999523163,0.0,2.81800007820129,0.0,21.816499710083
-InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,22.0,30.0,7.0,12.0,2.49710011482239,6.23550844192505,0.0,2.0,15.0,3.0,2.55999994277954,1.0,2.99499988555908,12.0,74.8359985351562
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,3.0,7.0,4.0,0.0,-0.280600011348724,0.0787363573908806,0.0,0.0,2.0,0.0,1.24000000953674,0.0,0.34799998998642,0.0,8.30230045318604
-InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,32.0,44.0,2.0,12.0,-2.1324999332428,4.54755640029907,0.0,0.0,20.0,3.0,2.77999997138977,1.0,2.13199996948242,12.0,103.514297485352
-InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,15.0,27.0,2.0,6.0,-1.49360001087189,2.23084092140198,0.0,0.0,6.0,2.0,2.11999988555908,2.0,0.523000001907349,6.0,51.6682014465332
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,17.0,2.0,6.0,-1.25680005550385,1.57954621315002,0.0,0.0,11.0,1.0,1.57000005245209,2.0,1.11899995803833,6.0,9.67249965667725
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,30.0,42.0,4.0,12.0,-1.24890005588531,1.55975115299225,0.0,0.0,28.0,6.0,2.33999991416931,3.0,0.386000007390976,12.0,108.446899414062
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,11.0,22.0,5.0,6.0,1.07070004940033,1.14639854431152,0.0,0.0,9.0,2.0,2.00999999046326,0.0,0.5,6.0,48.8911018371582
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,24.0,34.0,0.0,12.0,-2.92689990997314,8.56674385070801,0.0,0.0,11.0,1.0,2.33999991416931,5.0,0.0280000008642673,12.0,26.5088005065918
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,25.0,21.0,0.0,0.0,4.4987998008728,20.239200592041,0.0,0.0,2.0,0.0,1.35000002384186,0.0,3.7260000705719,0.0,83.1997985839844
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,25.0,36.0,2.0,12.0,0.166700005531311,0.0277888905256987,0.0,0.0,22.0,3.0,2.67000007629395,1.0,6.9210000038147,12.0,33.880500793457
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,18.0,40.0,10.0,6.0,2.15569996833801,4.6470422744751,0.0,5.0,7.0,6.0,2.77999997138977,1.0,2.58999991416931,6.0,73.7997970581055
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,19.0,26.0,0.0,12.0,0.30009999871254,0.0900600105524063,0.0,0.0,17.0,0.0,2.67000007629395,1.0,0.298000007867813,12.0,71.2730026245117
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,9.0,21.0,0.0,6.0,2.74259996414185,7.52185487747192,0.0,0.0,6.0,0.0,2.45000004768372,0.0,3.25799989700317,6.0,43.8017997741699
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,12.0,25.0,13.0,0.0,0.418500006198883,0.175142243504524,0.0,3.0,6.0,6.0,1.35000002384186,2.0,0.168999999761581,0.0,48.5611991882324
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,25.0,36.0,0.0,12.0,-1.04719996452332,1.09662783145905,0.0,0.0,9.0,0.0,2.55999994277954,5.0,0.753000020980835,12.0,83.6788024902344
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,2.0,8.0,3.0,0.0,1.24150002002716,1.54132223129272,0.0,2.0,0.0,0.0,1.57000005245209,0.0,1.73599994182587,0.0,18.589599609375
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,17.0,31.0,7.0,6.0,0.82370001077652,0.678481698036194,0.0,3.0,13.0,6.0,2.00999999046326,0.0,1.69500005245209,6.0,67.0721969604492
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,5.0,11.0,0.0,0.0,-0.483700007200241,0.233965694904327,0.0,0.0,3.0,0.0,1.78999996185303,0.0,0.757000029087067,0.0,18.8031997680664
-InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,21.0,31.0,2.0,6.0,-2.56809997558594,6.59513759613037,0.0,2.0,12.0,2.0,2.23000001907349,1.0,1.74300003051758,6.0,66.0325012207031
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,17.0,31.0,2.0,6.0,-0.553399980068207,0.306251555681229,0.0,0.0,8.0,2.0,2.11999988555908,3.0,1.38499999046326,6.0,57.1469993591309
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,12.0,0.0,0.0,0.351799994707108,0.123763240873814,0.0,0.0,3.0,0.0,1.46000003814697,1.0,0.122000001370907,0.0,26.6289005279541
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,9.0,19.0,10.0,0.0,-0.402099996805191,0.161684408783913,0.0,3.0,6.0,5.0,1.24000000953674,3.0,-0.5,0.0,32.0351982116699
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,9.0,13.0,10.0,0.0,3.71169996261597,13.7767171859741,0.0,4.0,4.0,1.0,1.46000003814697,0.0,4.05600023269653,0.0,50.2621994018555
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,11.0,17.0,2.0,6.0,-1.25680005550385,1.57954621315002,0.0,0.0,11.0,1.0,1.57000005245209,2.0,1.54799997806549,6.0,9.67249965667725
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,5.0,9.0,6.0,0.0,0.123400002717972,0.015227559953928,0.0,0.0,5.0,1.0,1.24000000953674,0.0,-0.479000002145767,0.0,21.0093994140625
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,6.0,17.0,7.0,0.0,0.523400008678436,0.273947566747665,0.0,0.0,3.0,1.0,1.57000005245209,0.0,1.06099998950958,0.0,34.2011985778809
-InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,24.0,37.0,4.0,6.0,-0.882099986076355,0.778100430965424,0.0,2.0,10.0,4.0,2.11999988555908,3.0,2.60400009155273,6.0,37.657600402832
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,44.0,17.0,0.0,-1.63800001144409,2.68304395675659,1.0,4.0,5.0,12.0,2.23000001907349,0.0,3.35999989509583,0.0,60.3110008239746
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,24.0,37.0,4.0,17.0,1.40890002250671,1.98499917984009,0.0,2.0,21.0,4.0,3.0,0.0,1.53699994087219,16.0,98.3712005615234
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,5.0,8.0,6.0,0.0,1.85399997234344,3.43731594085693,0.0,2.0,0.0,1.0,1.24000000953674,0.0,2.40000009536743,0.0,16.7623996734619
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,9.0,14.0,3.0,6.0,-0.0465999990701675,0.00217155995778739,0.0,0.0,9.0,1.0,1.78999996185303,0.0,2.89400005340576,6.0,2.88579988479614
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,16.0,35.0,8.0,6.0,0.195700004696846,0.0382984913885593,0.0,3.0,8.0,4.0,2.33999991416931,4.0,0.814999997615814,6.0,66.4218978881836
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,9.0,14.0,2.0,0.0,0.174500003457069,0.0304502490907907,0.0,0.0,3.0,1.0,1.12999999523163,2.0,0.790000021457672,0.0,27.300199508667
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,54.0,93.0,4.0,24.0,3.89560008049011,15.1756992340088,1.0,2.0,20.0,13.0,4.53999996185303,0.0,2.77600002288818,24.0,219.49870300293
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,10.0,17.0,0.0,6.0,0.874100029468536,0.764050781726837,0.0,0.0,7.0,0.0,2.23000001907349,0.0,1.067999958992,6.0,39.8465003967285
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,8.0,23.0,9.0,0.0,-0.564000010490417,0.31809601187706,0.0,3.0,3.0,5.0,1.78999996185303,0.0,1.28699994087219,0.0,35.7020988464355
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,20.0,41.0,3.0,12.0,2.41380000114441,5.82643032073975,0.0,0.0,7.0,4.0,3.10999989509583,2.0,2.9760000705719,12.0,91.3106002807617
-InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,15.0,26.0,2.0,0.0,-1.66919994354248,2.7862286567688,0.0,0.0,6.0,2.0,1.89999997615814,0.0,0.300999999046326,0.0,47.7510986328125
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,17.0,21.0,3.0,10.0,0.239399999380112,0.0573123581707478,0.0,0.0,16.0,3.0,1.46000003814697,1.0,1.51699995994568,10.0,22.1271991729736
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,3.0,9.0,4.0,0.0,0.487399995326996,0.237558767199516,0.0,0.0,0.0,1.0,1.46000003814697,0.0,0.426999986171722,0.0,17.6518993377686
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,10.0,21.0,11.0,0.0,-1.02520000934601,1.05103504657745,0.0,3.0,3.0,5.0,1.57000005245209,0.0,-0.981000006198883,0.0,39.3218994140625
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,5.0,8.0,6.0,0.0,0.965200006961823,0.931611061096191,0.0,2.0,3.0,1.0,1.24000000953674,0.0,0.570999979972839,0.0,22.619499206543
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,13.0,24.0,3.0,6.0,-0.162799999117851,0.0265038404613733,0.0,3.0,8.0,2.0,2.33999991416931,0.0,2.64800000190735,6.0,49.5388984680176
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,10.0,20.0,2.0,6.0,-1.48860001564026,2.21592998504639,0.0,0.0,9.0,1.0,1.89999997615814,2.0,0.0719999969005585,6.0,44.6988983154297
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,18.0,29.0,0.0,12.0,1.21580004692078,1.47816967964172,0.0,0.0,7.0,2.0,2.45000004768372,2.0,1.65600001811981,12.0,80.6044006347656
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,9.0,21.0,10.0,0.0,-0.190099999308586,0.0361380092799664,0.0,4.0,6.0,5.0,1.46000003814697,2.0,1.20099997520447,0.0,33.5686988830566
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,10.0,21.0,2.0,6.0,0.154499992728233,0.023870250210166,0.0,0.0,8.0,1.0,2.11999988555908,1.0,0.745000004768372,6.0,45.4310989379883
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,16.0,31.0,9.0,6.0,2.02690005302429,4.10832357406616,0.0,3.0,7.0,5.0,2.33999991416931,0.0,2.39499998092651,6.0,66.6689987182617
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,12.0,35.0,13.0,0.0,-1.71599996089935,2.94465589523315,0.0,5.0,3.0,9.0,2.23000001907349,0.0,3.56299996376038,0.0,47.3484992980957
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,9.0,16.0,0.0,6.0,-0.621299982070923,0.386013686656952,0.0,0.0,8.0,0.0,1.78999996185303,2.0,0.409000009298325,6.0,42.771598815918
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,9.0,17.0,0.0,6.0,0.723599970340729,0.523596942424774,0.0,0.0,8.0,0.0,2.00999999046326,2.0,1.47500002384186,6.0,38.4487991333008
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,5.0,12.0,6.0,0.0,0.24609999358654,0.060565210878849,0.0,0.0,4.0,2.0,1.24000000953674,0.0,-0.741999983787537,0.0,15.5367002487183
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,19.0,29.0,0.0,12.0,1.10889995098114,1.22965919971466,0.0,0.0,16.0,1.0,2.45000004768372,1.0,2.82200002670288,12.0,70.9686965942383
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,8.0,19.0,9.0,0.0,0.168200001120567,0.0282912403345108,0.0,3.0,3.0,5.0,1.57000005245209,1.0,-0.368999987840652,0.0,35.505500793457
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,4.0,10.0,0.0,0.0,-0.141599997878075,0.0200505591928959,0.0,0.0,0.0,0.0,1.67999994754791,1.0,0.270000010728836,0.0,15.6279001235962
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,11.0,24.0,12.0,0.0,-2.28169989585876,5.20615482330322,0.0,3.0,1.0,6.0,1.46000003814697,3.0,-2.04999995231628,0.0,36.5236015319824
-InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,18.0,27.0,2.0,5.0,-0.409000009298325,0.167281001806259,0.0,0.0,14.0,3.0,1.57000005245209,1.0,2.05599999427795,5.0,36.9487991333008
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,12.0,0.0,6.0,-1.00600004196167,1.01203596591949,0.0,0.0,8.0,0.0,1.46000003814697,2.0,-0.90200001001358,6.0,26.2705993652344
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,15.0,30.0,9.0,6.0,-1.56359994411469,2.44484496116638,0.0,4.0,6.0,6.0,2.00999999046326,1.0,-0.563000023365021,6.0,57.0178985595703
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,9.0,15.0,0.0,0.0,0.125400006771088,0.0157251600176096,1.0,0.0,9.0,0.0,1.12999999523163,6.0,1.6710000038147,0.0,26.099100112915
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,18.0,33.0,0.0,6.0,-0.196799993515015,0.0387302413582802,0.0,0.0,7.0,0.0,2.55999994277954,3.0,1.24699997901917,6.0,65.9133987426758
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,5.0,12.0,6.0,0.0,1.97959995269775,3.91881608963013,0.0,4.0,2.0,2.0,1.67999994754791,0.0,1.94000005722046,0.0,30.9741992950439
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,19.0,22.0,0.0,12.0,4.62779998779297,21.4165325164795,0.0,0.0,12.0,1.0,2.11999988555908,0.0,4.84800004959106,12.0,87.7686004638672
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,15.0,20.0,5.0,6.0,0.309899985790253,0.0960380136966705,0.0,2.0,8.0,3.0,1.35000002384186,0.0,0.727999985218048,6.0,52.4916000366211
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,22.0,43.0,9.0,12.0,2.8150999546051,7.92478799819946,0.0,3.0,7.0,8.0,3.10999989509583,0.0,3.43700003623962,12.0,98.2973022460938
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,7.0,15.0,0.0,0.0,0.834699988365173,0.696724116802216,0.0,0.0,3.0,0.0,1.78999996185303,0.0,0.354999989271164,0.0,24.6285991668701
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,12.0,0.0,6.0,1.40339994430542,1.96953153610229,0.0,0.0,6.0,0.0,2.11999988555908,0.0,2.08200001716614,6.0,30.9557991027832
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,6.0,3.0,0.0,1.00199997425079,1.00400400161743,0.0,2.0,2.0,0.0,1.57000005245209,0.0,1.54900002479553,0.0,14.7774000167847
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,2.0,6.0,3.0,0.0,1.08599996566772,1.17939603328705,0.0,2.0,2.0,0.0,1.57000005245209,0.0,1.72500002384186,0.0,17.5953998565674
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,12.0,0.0,6.0,2.14079999923706,4.58302450180054,0.0,0.0,6.0,0.0,1.89999997615814,0.0,1.97000002861023,6.0,40.3881988525391
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,12.0,0.0,6.0,3.61560010910034,13.0725631713867,0.0,0.0,6.0,0.0,1.46000003814697,0.0,4.27799987792969,6.0,59.2529983520508
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,9.0,4.0,0.0,-0.0716999992728233,0.00514088990166783,0.0,2.0,3.0,0.0,1.46000003814697,2.0,0.32600000500679,0.0,13.9007997512817
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,27.0,43.0,2.0,12.0,0.70770001411438,0.500839293003082,0.0,0.0,19.0,1.0,3.22000002861023,0.0,3.75,12.0,46.9622001647949
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,9.0,22.0,10.0,0.0,-0.998700022697449,0.997401714324951,0.0,3.0,3.0,5.0,1.46000003814697,2.0,-1.23300004005432,0.0,37.2195014953613
-InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,24.0,56.0,15.0,0.0,4.16400003433228,17.3388957977295,1.0,9.0,10.0,7.0,3.66000008583069,0.0,6.89799976348877,0.0,105.91429901123
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,5.0,6.0,6.0,0.0,1.28159999847412,1.64249861240387,0.0,2.0,2.0,0.0,1.24000000953674,0.0,1.182000041008,0.0,12.4054002761841
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,12.0,20.0,6.0,6.0,1.07280004024506,1.15089988708496,0.0,0.0,11.0,3.0,1.89999997615814,0.0,0.777999997138977,6.0,49.0309982299805
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,11.0,14.0,2.0,0.0,1.4213000535965,2.0200936794281,0.0,0.0,5.0,1.0,1.35000002384186,1.0,0.917999982833862,0.0,41.2304000854492
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,21.0,40.0,6.0,12.0,1.97979998588562,3.9196081161499,0.0,6.0,16.0,4.0,3.22000002861023,2.0,4.05200004577637,12.0,91.2618026733398
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,17.0,25.0,2.0,11.0,0.678300023078918,0.46009087562561,0.0,0.0,14.0,2.0,1.89999997615814,0.0,2.51799988746643,11.0,15.9699001312256
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,17.0,32.0,0.0,12.0,0.915000021457672,0.837225019931793,0.0,0.0,14.0,1.0,2.77999997138977,0.0,1.18599998950958,12.0,75.1350021362305
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,7.0,15.0,8.0,0.0,0.675700008869171,0.456570476293564,0.0,2.0,6.0,3.0,1.24000000953674,2.0,0.273999989032745,0.0,27.1250991821289
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,7.0,20.0,8.0,0.0,1.03400003910065,1.06915605068207,0.0,2.0,3.0,3.0,1.67999994754791,1.0,1.17799997329712,0.0,37.1855010986328
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,16.0,2.0,6.0,1.91530001163483,3.66837406158447,0.0,2.0,8.0,1.0,2.33999991416931,0.0,2.93700003623962,6.0,39.8829002380371
-InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,25.0,39.0,2.0,5.0,-0.440600007772446,0.19412836432457,0.0,0.0,14.0,5.0,1.78999996185303,0.0,1.02499997615814,5.0,57.0368995666504
-InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,15.0,28.0,9.0,6.0,-0.993900001049042,0.987837195396423,0.0,4.0,8.0,6.0,2.00999999046326,0.0,-0.542999982833862,6.0,58.0390014648438
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,11.0,26.0,12.0,0.0,3.16650009155273,10.0267219543457,0.0,3.0,3.0,6.0,1.89999997615814,0.0,2.74499988555908,0.0,62.7835998535156
-InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,30.0,62.0,14.0,0.0,0.440600007772446,0.19412836432457,0.0,5.0,5.0,10.0,2.89000010490417,0.0,0.513999998569489,0.0,106.569602966309
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,18.0,23.0,4.0,10.0,-0.180999994277954,0.0327610000967979,0.0,0.0,17.0,4.0,1.35000002384186,0.0,2.51999998092651,10.0,25.4272003173828
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,12.0,26.0,6.0,0.0,-0.545499980449677,0.297570258378983,0.0,0.0,5.0,3.0,1.46000003814697,0.0,-1.04700005054474,0.0,44.0197982788086
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,7.0,18.0,8.0,0.0,-0.736599981784821,0.542579531669617,0.0,3.0,3.0,4.0,1.46000003814697,1.0,-0.625999987125397,0.0,29.2544002532959
-InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,22.0,35.0,2.0,12.0,-1.93340003490448,3.73803567886353,0.0,0.0,9.0,3.0,2.33999991416931,2.0,-0.702000021934509,12.0,86.4630966186523
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,14.0,23.0,4.0,6.0,0.208299994468689,0.0433888882398605,0.0,3.0,8.0,2.0,2.23000001907349,1.0,0.847000002861023,6.0,51.972900390625
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,27.0,0.0,12.0,0.110399998724461,0.0121881598606706,0.0,0.0,7.0,2.0,2.45000004768372,2.0,0.731000006198883,12.0,75.4600982666016
-InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,25.0,45.0,7.0,12.0,1.87249994277954,3.5062563419342,0.0,3.0,7.0,4.0,3.32999992370605,1.0,4.16200017929077,12.0,96.1939010620117
-InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,9.0,19.0,0.0,6.0,1.73310005664825,3.00363564491272,0.0,0.0,7.0,0.0,2.23000001907349,0.0,1.30799996852875,6.0,41.125301361084
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,13.0,25.0,4.0,6.0,0.633899986743927,0.401829212903976,0.0,2.0,11.0,4.0,2.00999999046326,3.0,1.57599997520447,6.0,52.198299407959
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,11.0,20.0,3.0,6.0,0.466500014066696,0.217622250318527,0.0,0.0,10.0,1.0,1.78999996185303,1.0,-0.377999991178513,6.0,45.7070999145508
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,13.0,21.0,5.0,6.0,0.202900007367134,0.0411684103310108,0.0,3.0,13.0,2.0,2.00999999046326,3.0,0.888000011444092,6.0,50.4095001220703
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,7.0,13.0,0.0,0.0,-0.657599985599518,0.432437747716904,0.0,0.0,4.0,0.0,1.35000002384186,0.0,-0.78600001335144,0.0,22.3278007507324
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,3.0,5.0,3.0,0.0,2.228600025177,4.96665811538696,0.0,0.0,0.0,0.0,1.24000000953674,0.0,3.08800005912781,0.0,29.7896995544434
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,10.0,17.0,2.0,6.0,0.595399975776672,0.354501157999039,0.0,0.0,9.0,1.0,1.89999997615814,0.0,3.00600004196167,6.0,8.38790035247803
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,11.0,0.0,6.0,-0.281399995088577,0.079185962677002,0.0,0.0,6.0,0.0,1.89999997615814,0.0,-0.0410000011324883,6.0,27.3862991333008
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,5.0,11.0,6.0,0.0,2.2056999206543,4.8651123046875,0.0,3.0,0.0,2.0,1.46000003814697,0.0,2.37899994850159,0.0,29.6690998077393
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,3.0,8.0,4.0,0.0,1.80079996585846,3.24288058280945,0.0,2.0,0.0,1.0,1.46000003814697,0.0,2.41599988937378,0.0,26.6226005554199
-InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,14.0,29.0,4.0,0.0,-0.651400029659271,0.424321949481964,0.0,0.0,3.0,3.0,1.46000003814697,2.0,0.00999999977648258,0.0,50.8755989074707
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,16.0,25.0,2.0,12.0,1.02269995212555,1.04591524600983,0.0,0.0,15.0,3.0,2.45000004768372,1.0,1.54799997806549,12.0,64.6376037597656
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,15.0,28.0,0.0,6.0,0.47299998998642,0.223728999495506,0.0,0.0,10.0,1.0,2.33999991416931,0.0,0.361000001430511,6.0,60.1655006408691
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,8.0,18.0,9.0,0.0,0.097900003194809,0.00958441011607647,0.0,3.0,6.0,4.0,1.35000002384186,2.0,0.632000029087067,0.0,30.6571006774902
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,11.0,21.0,12.0,0.0,-0.343699991703033,0.118129692971706,0.0,3.0,9.0,6.0,1.01999998092651,2.0,1.25399994850159,0.0,33.7650985717773
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,10.0,21.0,2.0,6.0,0.154499992728233,0.023870250210166,0.0,0.0,8.0,1.0,2.11999988555908,1.0,0.955999970436096,6.0,45.4310989379883
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,11.0,21.0,3.0,6.0,0.364499986171722,0.132860243320465,0.0,3.0,7.0,2.0,1.78999996185303,1.0,0.88400000333786,6.0,45.2159996032715
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,12.0,21.0,2.0,6.0,0.621200025081635,0.385889440774918,0.0,0.0,7.0,3.0,2.23000001907349,0.0,0.903999984264374,6.0,46.3440017700195
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,9.0,19.0,3.0,6.0,0.748399972915649,0.560102581977844,0.0,2.0,6.0,1.0,2.23000001907349,1.0,1.11899995803833,6.0,41.5969009399414
-InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,21.0,31.0,2.0,12.0,1.54009997844696,2.37190794944763,0.0,0.0,19.0,2.0,2.89000010490417,1.0,2.65599989891052,12.0,84.2917022705078
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,25.0,47.0,8.0,6.0,2.01740002632141,4.0699028968811,0.0,2.0,9.0,6.0,2.33999991416931,4.0,0.679000020027161,6.0,100.696998596191
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,6.0,16.0,7.0,0.0,-0.120600000023842,0.0145443603396416,0.0,0.0,4.0,2.0,1.35000002384186,0.0,-0.214000001549721,0.0,26.142599105835
-InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,17.0,24.0,2.0,5.0,-0.496199995279312,0.246214434504509,0.0,0.0,8.0,2.0,1.24000000953674,5.0,1.74699997901917,5.0,27.5818004608154
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,5.0,3.0,0.0,1.82099997997284,3.31604099273682,0.0,0.0,0.0,0.0,1.24000000953674,0.0,2.41199994087219,0.0,24.172700881958
-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,27.0,37.0,2.0,6.0,-1.15880000591278,1.34281742572784,0.0,0.0,11.0,1.0,2.67000007629395,0.0,0.456000000238419,6.0,80.4264984130859
-InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,27.0,42.0,5.0,0.0,-1.33819997310638,1.79077923297882,0.0,0.0,10.0,4.0,2.11999988555908,4.0,-0.252000004053116,0.0,81.9337005615234
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,13.0,38.0,14.0,0.0,-2.2525999546051,5.07420682907104,0.0,10.0,3.0,10.0,2.33999991416931,0.0,4.48899984359741,0.0,48.2574996948242
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,5.0,3.0,0.0,1.6172000169754,2.6153359413147,0.0,0.0,0.0,0.0,1.24000000953674,0.0,2.07399988174438,0.0,21.364200592041
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,6.0,16.0,0.0,0.0,-0.344300001859665,0.118542492389679,0.0,0.0,0.0,0.0,1.67999994754791,2.0,-0.174999997019768,0.0,24.4801998138428
-InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,65.0,88.0,3.0,24.0,-4.44140005111694,19.7260341644287,3.0,0.0,58.0,11.0,2.33999991416931,8.0,-2.9300000667572,24.0,227.668395996094
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,18.0,0.0,0.0,4.16340017318726,17.3339004516602,0.0,0.0,0.0,0.0,1.46000003814697,1.0,3.83400011062622,0.0,54.0810012817383
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,8.0,16.0,2.0,0.0,0.52319997549057,0.273738235235214,0.0,0.0,3.0,1.0,1.46000003814697,0.0,0.714999973773956,0.0,35.2994003295898
-InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,59.0,84.0,4.0,30.0,2.54169988632202,6.46023893356323,1.0,0.0,51.0,10.0,3.66000008583069,3.0,1.63100004196167,30.0,215.361694335938
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.0,6.0,6.0,0.0,2.42880010604858,5.89906930923462,0.0,2.0,2.0,0.0,1.24000000953674,0.0,3.02600002288818,0.0,30.9454002380371
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,6.0,17.0,7.0,0.0,0.591600000858307,0.349990546703339,0.0,2.0,3.0,3.0,1.57000005245209,0.0,0.570999979972839,0.0,28.6380996704102
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,12.0,26.0,4.0,0.0,-0.0710000023245811,0.00504099996760488,0.0,2.0,3.0,2.0,1.89999997615814,0.0,1.24000000953674,0.0,38.7957992553711
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,9.0,20.0,0.0,6.0,1.09949994087219,1.20890021324158,0.0,0.0,7.0,0.0,2.23000001907349,1.0,1.10800004005432,6.0,43.0695991516113
-InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,24.0,23.0,0.0,12.0,6.28609991073608,39.5150527954102,1.0,0.0,13.0,2.0,1.57000005245209,0.0,9.27099990844727,12.0,137.528106689453
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,10.0,22.0,11.0,0.0,0.0143999997526407,0.000207360004424118,0.0,2.0,6.0,5.0,1.35000002384186,2.0,-0.633000016212463,0.0,38.9272994995117
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,4.0,9.0,5.0,0.0,0.924300014972687,0.854330480098724,0.0,0.0,0.0,2.0,1.35000002384186,0.0,0.833999991416931,0.0,22.2912998199463
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,10.0,23.0,11.0,0.0,-1.49870002269745,2.24610161781311,0.0,3.0,3.0,6.0,1.35000002384186,3.0,-2.36500000953674,0.0,38.597599029541
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,8.0,19.0,9.0,0.0,1.32439994812012,1.75403535366058,0.0,3.0,3.0,5.0,1.78999996185303,0.0,0.954999983310699,0.0,38.3759002685547
-InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,16.0,25.0,8.0,6.0,1.0194000005722,1.03917634487152,0.0,4.0,14.0,4.0,2.11999988555908,1.0,1.22800004482269,6.0,66.7221984863281
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,9.0,5.0,0.0,1.51820003986359,2.30493116378784,0.0,3.0,2.0,1.0,1.57000005245209,0.0,2.09899997711182,0.0,25.2765998840332
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,6.0,15.0,7.0,0.0,-0.448599994182587,0.201241955161095,0.0,2.0,3.0,3.0,1.35000002384186,1.0,-0.984000027179718,0.0,26.3428001403809
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,10.0,18.0,11.0,0.0,1.03320002555847,1.06750226020813,0.0,2.0,7.0,4.0,1.12999999523163,0.0,1.20700001716614,0.0,42.2757987976074
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,9.0,20.0,10.0,0.0,-1.46920001506805,2.15854859352112,0.0,3.0,4.0,6.0,1.46000003814697,2.0,-1.74500000476837,0.0,33.4347991943359
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,5.0,2.0,0.0,1.07290005683899,1.15111446380615,0.0,0.0,0.0,0.0,1.35000002384186,0.0,1.51900005340576,0.0,16.4382991790771
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,13.0,19.0,2.0,6.0,1.20679998397827,1.4563661813736,0.0,0.0,10.0,2.0,1.78999996185303,1.0,1.74300003051758,6.0,53.0308990478516
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,10.0,15.0,2.0,0.0,-0.400299996137619,0.160240083932877,0.0,0.0,8.0,1.0,1.24000000953674,1.0,-0.819000005722046,0.0,31.1375007629395
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,7.0,18.0,8.0,0.0,-0.459300011396408,0.210956484079361,0.0,3.0,3.0,3.0,1.46000003814697,1.0,-0.523999989032745,0.0,30.9272003173828
-InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,23.0,34.0,3.0,12.0,-0.744799971580505,0.554727017879486,1.0,0.0,20.0,5.0,2.55999994277954,0.0,5.04400014877319,12.0,86.2967987060547
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,16.0,29.0,17.0,0.0,0.953599989414215,0.909352958202362,0.0,4.0,3.0,9.0,1.35000002384186,0.0,4.00699996948242,0.0,42.5970993041992
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,25.0,43.0,4.0,12.0,0.229800000786781,0.0528080388903618,0.0,4.0,18.0,5.0,3.10999989509583,0.0,2.36999988555908,12.0,95.2453002929688
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,6.0,16.0,7.0,0.0,-0.394499987363815,0.155630245804787,0.0,4.0,2.0,2.0,1.57000005245209,0.0,1.08500003814697,0.0,20.899299621582
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,11.0,26.0,1.0,0.0,0.0266999993473291,0.000712890003342181,0.0,0.0,3.0,1.0,1.78999996185303,0.0,0.517000019550323,0.0,45.269401550293
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,18.0,33.0,1.0,0.0,-1.73510003089905,3.01057195663452,1.0,0.0,4.0,2.0,1.35000002384186,7.0,-1.72200000286102,0.0,51.6804008483887
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,14.0,28.0,8.0,6.0,0.686500012874603,0.471282243728638,0.0,3.0,6.0,4.0,2.11999988555908,1.0,0.671000003814697,6.0,59.3485984802246
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,19.0,26.0,5.0,10.0,-0.164199993014336,0.0269616395235062,0.0,3.0,18.0,4.0,1.89999997615814,2.0,2.62199997901917,10.0,23.6989002227783
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,9.0,20.0,10.0,0.0,0.149599999189377,0.0223801601678133,0.0,3.0,3.0,5.0,1.67999994754791,0.0,-0.0130000002682209,0.0,38.8488998413086
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,6.0,12.0,0.0,0.0,-0.0553999990224838,0.00306916004046798,0.0,0.0,3.0,0.0,1.67999994754791,0.0,0.321000009775162,0.0,20.1375007629395
-InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,18.0,27.0,4.0,10.0,0.187299996614456,0.0350812897086143,0.0,0.0,15.0,4.0,1.57000005245209,1.0,1.76800000667572,10.0,29.889799118042
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,27.0,38.0,0.0,18.0,1.92560005187988,3.70793533325195,0.0,0.0,9.0,2.0,3.22000002861023,2.0,1.61300003528595,18.0,99.7927017211914
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,32.0,44.0,3.0,18.0,-1.47549998760223,2.17710018157959,0.0,0.0,30.0,7.0,2.11999988555908,3.0,6.52899980545044,18.0,23.2910003662109
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,5.0,11.0,6.0,0.0,0.759199976921082,0.576384663581848,0.0,3.0,3.0,2.0,1.67999994754791,0.0,1.72099995613098,0.0,30.1049995422363
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,3.0,7.0,0.0,0.0,-0.130899995565414,0.0171348098665476,0.0,0.0,0.0,0.0,1.57000005245209,0.0,-0.189999997615814,0.0,11.0434999465942
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,13.0,26.0,14.0,0.0,2.20379996299744,4.85673427581787,0.0,2.0,5.0,9.0,1.24000000953674,0.0,1.60500001907349,0.0,56.1287002563477
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,14.0,23.0,6.0,0.0,0.59799998998642,0.357603996992111,0.0,2.0,12.0,4.0,1.24000000953674,3.0,1.09899997711182,0.0,31.4605007171631
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,18.0,30.0,2.0,6.0,-0.160999998450279,0.0259210001677275,0.0,0.0,8.0,6.0,2.33999991416931,0.0,0.569999992847443,6.0,61.7322006225586
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,12.0,20.0,2.0,6.0,-0.848299980163574,0.719612896442413,0.0,0.0,11.0,2.0,1.67999994754791,1.0,1.20899999141693,6.0,14.4237003326416
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,7.0,14.0,0.0,6.0,0.206699997186661,0.0427248887717724,0.0,0.0,7.0,0.0,2.00999999046326,1.0,0.535000026226044,6.0,34.5055999755859
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,19.0,2.0,6.0,0.548799991607666,0.301181435585022,0.0,0.0,12.0,2.0,1.57000005245209,0.0,2.68199992179871,6.0,11.273699760437
\ No newline at end of file
+SMILES,ALogp2,MLogP,nAtomP,nB,AMR,nAtom,ALogP,nRotB,nAtomLC,XLogP
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,3.7939248085022,2.55999994277954,10.0,11.0,49.1528015136719,18.0,1.94780004024506,0.0,0.0,3.22399997711182
+InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,0.101251237094402,1.57000005245209,16.0,18.0,26.1991996765137,24.0,0.318199992179871,3.0,4.0,1.75300002098083
+InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.695222437381744,1.67999994754791,10.0,21.0,49.9392013549805,35.0,-0.83380001783371,5.0,5.0,2.2260000705719
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,18.1399326324463,2.23000001907349,12.0,18.0,83.0523986816406,22.0,4.25909996032715,1.0,0.0,4.27099990844727
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.411650568246841,1.57000005245209,0.0,5.0,17.0060005187988,11.0,-0.641600012779236,1.0,2.0,-0.861999988555908
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.00708964001387358,2.23000001907349,8.0,18.0,64.2021026611328,29.0,0.0842000022530556,2.0,2.0,2.11100006103516
+InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,0.408448815345764,1.46000003814697,8.0,19.0,24.550199508667,26.0,-0.639100015163422,4.0,5.0,1.18900001049042
+InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.666998863220215,1.78999996185303,8.0,13.0,44.8168983459473,25.0,-0.816699981689453,2.0,2.0,1.42299997806549
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.237948834896088,1.46000003814697,3.0,8.0,30.8059005737305,17.0,-0.487800002098083,1.0,2.0,-0.642000019550323
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.386013686656952,1.78999996185303,8.0,9.0,42.771598815918,16.0,-0.621299982070923,0.0,0.0,0.409000009298325
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,2.14183235168457,2.11999988555908,6.0,12.0,53.2535018920898,24.0,1.46350002288818,4.0,6.0,1.39699995517731
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,7.41854190826416,1.67999994754791,5.0,19.0,77.7978973388672,27.0,2.72370004653931,3.0,7.0,2.76999998092651
+InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,10.8240995407104,2.33999991416931,20.0,22.0,81.9224014282227,32.0,-3.28999996185303,0.0,0.0,-1.60000002384186
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.57380622625351,1.67999994754791,0.0,10.0,45.0453987121582,21.0,0.757499992847443,2.0,3.0,0.722000002861023
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.899841964244843,2.77999997138977,16.0,20.0,76.3904037475586,31.0,0.948599994182587,2.0,5.0,1.75199997425079
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.59382438659668,3.66000008583069,12.0,28.0,106.09700012207,66.0,-0.770600020885468,16.0,11.0,7.65399980545044
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.0240250006318092,1.89999997615814,7.0,15.0,64.4610977172852,28.0,-0.155000001192093,2.0,2.0,-0.528999984264374
+InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.0519840009510517,2.55999994277954,9.0,26.0,102.843399047852,45.0,0.228000000119209,5.0,3.0,-0.0810000002384186
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.600624978542328,1.35000002384186,0.0,2.0,11.5198001861572,5.0,0.774999976158142,0.0,3.0,1.38199996948242
+InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,2.29068231582642,3.44000005722046,7.0,25.0,88.3620986938477,46.0,1.51349997520447,0.0,2.0,3.49300003051758
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,11.4000768661499,1.01999998092651,0.0,7.0,41.8779983520508,8.0,3.37639999389648,1.0,8.0,3.88199996948242
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.242950409650803,1.46000003814697,3.0,9.0,33.7461013793945,20.0,-0.492900013923645,5.0,10.0,-0.377000004053116
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.076839841902256,1.89999997615814,8.0,8.0,34.1668014526367,14.0,0.277200013399124,0.0,0.0,1.08299994468689
+InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.222029432654381,2.89000010490417,5.0,28.0,99.7536010742188,58.0,0.471199989318848,9.0,12.0,0.90499997138977
+InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,1.67780208587646,3.0,17.0,22.0,84.1917037963867,35.0,1.29530000686646,3.0,7.0,2.67700004577637
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.43175625801086,2.67000007629395,13.0,14.0,61.0769004821777,23.0,1.85249996185303,1.0,0.0,2.57100009918213
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0777852088212967,1.89999997615814,6.0,8.0,36.4939994812012,14.0,0.278899997472763,1.0,1.0,0.377000004053116
+InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,2.14886283874512,1.57000005245209,4.0,21.0,64.421501159668,38.0,-1.46589994430542,2.0,1.0,-0.757000029087067
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.113366886973381,1.24000000953674,6.0,8.0,24.3743000030518,12.0,0.336699992418289,1.0,2.0,-0.323000013828278
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.30869135260582,1.46000003814697,2.0,3.0,20.3145999908447,9.0,0.555599987506866,0.0,4.0,0.742999970912933
+InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,2.58984637260437,2.67000007629395,15.0,18.0,72.6808013916016,32.0,1.60930001735687,2.0,2.0,2.45900011062622
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0181980095803738,1.78999996185303,6.0,12.0,44.2860984802246,29.0,-0.134900003671646,8.0,13.0,2.22900009155273
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0501759983599186,1.67999994754791,9.0,10.0,40.3876991271973,17.0,-0.224000006914139,2.0,4.0,-0.446999996900558
+InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,2.98771214485168,2.67000007629395,11.0,27.0,79.405403137207,39.0,-1.72850000858307,1.0,2.0,0.754999995231628
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.076839841902256,1.89999997615814,8.0,8.0,34.1668014526367,14.0,0.277200013399124,0.0,0.0,0.653999984264374
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,5.62258958816528,2.33999991416931,16.0,17.0,73.6706008911133,30.0,-2.37120008468628,1.0,0.0,-0.582000017166138
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.326612263917923,1.35000002384186,4.0,4.0,15.5243997573853,10.0,0.57150000333786,1.0,5.0,0.497000008821487
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.911261141300201,1.67999994754791,3.0,8.0,26.8162994384766,18.0,-0.954599976539612,1.0,2.0,0.818000018596649
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0070728100836277,1.46000003814697,5.0,14.0,55.7243003845215,29.0,0.0841000005602837,5.0,7.0,0.834999978542328
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0140659604221582,1.01999998092651,6.0,9.0,28.9158992767334,15.0,-0.118600003421307,4.0,10.0,-0.767000019550323
+InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.87179571390152,2.67000007629395,17.0,19.0,69.3286972045898,25.0,0.933700025081635,0.0,0.0,0.708999991416931
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.363367825746536,1.78999996185303,5.0,7.0,8.89589977264404,13.0,-0.602800011634827,1.0,2.0,0.382999986410141
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.180880084633827,1.12999999523163,6.0,6.0,22.8313007354736,12.0,0.425300002098083,2.0,7.0,-0.149000003933907
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,2.86387920379639,1.89999997615814,5.0,16.0,56.4845008850098,32.0,-1.69229996204376,3.0,1.0,0.188999995589256
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.950625002384186,2.55999994277954,16.0,19.0,79.8580017089844,34.0,-0.975000023841858,3.0,2.0,0.882000029087067
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.963931262493134,1.89999997615814,0.0,5.0,26.8162994384766,18.0,0.981800019741058,1.0,6.0,1.32000005245209
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,3.22525691986084,1.89999997615814,2.0,3.0,19.9312992095947,12.0,1.79589998722076,0.0,4.0,1.84800004959106
+InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.512799203395844,3.44000005722046,7.0,32.0,121.12149810791,58.0,0.716099977493286,8.0,11.0,2.04299998283386
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.000207360004424118,1.35000002384186,6.0,10.0,38.9272994995117,22.0,0.0143999997526407,5.0,11.0,-0.633000016212463
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,1.53586447238922,2.45000004768372,8.0,13.0,57.9244995117188,27.0,1.2393000125885,4.0,3.0,2.54399991035461
+InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.00217155995778739,2.89000010490417,19.0,22.0,2.88579988479614,28.0,-0.0465999990701675,1.0,3.0,6.95699977874756
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,1.28890609741211,2.77999997138977,18.0,28.0,90.2273025512695,36.0,-1.13530004024506,1.0,2.0,1.65199995040894
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.220148637890816,1.35000002384186,3.0,11.0,39.0746002197266,21.0,-0.469199985265732,2.0,2.0,-0.153999999165535
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,3.47188687324524,2.00999999046326,6.0,17.0,61.6183013916016,31.0,1.86329996585846,7.0,11.0,2.32599997520447
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,1.65868639945984,2.11999988555908,16.0,19.0,15.7361001968384,25.0,1.2878999710083,3.0,3.0,4.76300001144409
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.228579610586166,1.57000005245209,6.0,10.0,36.4803009033203,24.0,-0.478100001811981,6.0,11.0,1.76999998092651
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,4.21193552017212,2.11999988555908,3.0,12.0,41.7888984680176,29.0,-2.05229997634888,3.0,4.0,1.39100003242493
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.588442385196686,2.23000001907349,9.0,12.0,44.7696990966797,19.0,0.767099976539612,0.0,0.0,0.76800000667572
+InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,3.59898829460144,2.77999997138977,15.0,17.0,72.6998977661133,29.0,1.89709997177124,2.0,4.0,2.74399995803833
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.40043556690216,1.67999994754791,4.0,16.0,60.3378982543945,33.0,1.18340003490448,3.0,6.0,0.544000029563904
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.222689613699913,1.67999994754791,9.0,17.0,19.2633991241455,28.0,-0.47189998626709,3.0,2.0,2.20499992370605
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.00487203989177942,0.469999998807907,4.0,14.0,25.5303001403809,20.0,-0.0697999969124794,8.0,15.0,0.976000010967255
+InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,9.83637809753418,3.99000000953674,23.0,55.0,216.126693725586,89.0,3.1363000869751,13.0,4.0,0.791000008583069
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.2235279083252,1.46000003814697,0.0,5.0,35.636100769043,11.0,2.49469995498657,2.0,6.0,3.0550000667572
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.237071603536606,1.24000000953674,3.0,10.0,33.8841018676758,18.0,-0.486900001764297,2.0,2.0,-0.017000000923872
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.137344360351562,2.55999994277954,18.0,20.0,70.934196472168,26.0,0.370599985122681,0.0,0.0,0.206000000238419
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.294957607984543,1.57000005245209,2.0,2.0,10.1890001296997,6.0,0.543099999427795,0.0,3.0,1.08800005912781
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.47596201300621,1.89999997615814,5.0,8.0,29.0034008026123,17.0,-0.689899981021881,1.0,2.0,0.282999992370605
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,3.64580845832825,1.89999997615814,7.0,11.0,52.7841987609863,17.0,1.90939998626709,0.0,0.0,1.20200002193451
+InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,18.3655109405518,1.24000000953674,5.0,19.0,83.1691970825195,35.0,4.28550004959106,12.0,20.0,4.01100015640259
+InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,19.0287895202637,3.76999998092651,3.0,32.0,106.715103149414,83.0,-4.3621997833252,26.0,33.0,9.63399982452393
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.228866562247276,2.67000007629395,7.0,16.0,71.1719970703125,29.0,0.478399991989136,2.0,0.0,0.924000024795532
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0248062498867512,1.67999994754791,3.0,9.0,40.089900970459,22.0,0.157499998807907,5.0,10.0,0.090999998152256
+InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.578208148479462,3.44000005722046,5.0,27.0,91.8352966308594,56.0,0.760399997234344,0.0,1.0,5.11899995803833
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,6.3529200553894,2.23000001907349,9.0,22.0,87.6377029418945,39.0,2.52049994468689,4.0,5.0,1.17999994754791
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,1.15004181861877,2.55999994277954,14.0,15.0,67.1669998168945,26.0,1.07239997386932,3.0,2.0,2.37599992752075
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.477757453918457,2.77999997138977,14.0,18.0,74.5651016235352,30.0,0.691200017929077,1.0,2.0,2.05100011825562
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.499707609415054,1.78999996185303,0.0,5.0,16.86669921875,13.0,-0.706900000572205,0.0,0.0,0.526000022888184
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0408444106578827,1.57000005245209,3.0,4.0,19.729700088501,12.0,-0.202099993824959,0.0,5.0,0.428000003099442
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,3.61456155776978,1.12999999523163,2.0,4.0,11.4048004150391,9.0,-1.90120005607605,1.0,5.0,-0.968999981880188
+InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.860070765018463,1.89999997615814,6.0,13.0,49.8160018920898,33.0,-0.92739999294281,8.0,14.0,2.3529999256134
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.57954621315002,1.57000005245209,11.0,11.0,9.67249965667725,17.0,-1.25680005550385,1.0,2.0,1.11899995803833
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.00459684012457728,2.55999994277954,19.0,22.0,19.0799007415771,29.0,0.0678000003099442,1.0,2.0,3.65100002288818
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.819749176502228,2.23000001907349,17.0,18.0,76.3081970214844,29.0,-0.905399978160858,2.0,2.0,-0.99099999666214
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.328672885894775,1.78999996185303,0.0,4.0,22.0650997161865,15.0,0.573300004005432,0.0,5.0,0.800999999046326
+InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.0205922499299049,1.24000000953674,8.0,15.0,27.4755992889404,20.0,0.143500000238419,2.0,2.0,1.38399994373322
+InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,0.481497198343277,2.89000010490417,16.0,27.0,101.468200683594,43.0,0.693899989128113,5.0,4.0,1.4539999961853
+InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,1.88018941879272,2.89000010490417,7.0,18.0,79.7360000610352,35.0,1.37119996547699,2.0,0.0,1.28600001335144
+InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,1.38321125507355,2.89000010490417,6.0,31.0,120.499198913574,60.0,-1.17610001564026,8.0,5.0,0.456000000238419
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.208666235208511,2.45000004768372,7.0,17.0,61.1085014343262,30.0,-0.456800013780594,0.0,0.0,0.953999996185303
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,3.42990398406982,3.0,16.0,21.0,93.3126983642578,41.0,1.85199999809265,4.0,3.0,2.47399997711182
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.218275845050812,1.46000003814697,3.0,7.0,29.6861991882324,16.0,-0.467200011014938,3.0,8.0,-0.628000020980835
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,2.38980674743652,2.33999991416931,7.0,10.0,47.3516006469727,23.0,1.54589998722076,0.0,0.0,1.28900003433228
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.782163381576538,1.24000000953674,5.0,6.0,18.7336006164551,12.0,-0.884400010108948,0.0,0.0,0.347000002861023
+InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.16777215898037,2.55999994277954,15.0,18.0,7.48680019378662,25.0,0.409599989652634,1.0,3.0,5.86100006103516
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,12.8493576049805,1.12999999523163,0.0,4.0,26.8490009307861,5.0,3.58459997177124,0.0,4.0,2.86400008201599
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.126025006175041,1.01999998092651,8.0,16.0,33.9707984924316,27.0,-0.354999989271164,5.0,7.0,-1.21200001239777
+InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,4.53945636749268,2.77999997138977,15.0,19.0,78.4681015014648,35.0,2.13059997558594,3.0,2.0,3.51500010490417
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.301181435585022,1.57000005245209,12.0,13.0,11.273699760437,19.0,0.548799991607666,2.0,2.0,2.68199992179871
+InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.0131102502346039,2.45000004768372,7.0,17.0,70.8731002807617,38.0,0.114500001072884,5.0,8.0,0.46900001168251
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.316969007253647,1.57000005245209,0.0,5.0,20.056999206543,10.0,0.563000023365021,1.0,1.0,0.611999988555908
+InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,29.7897644042969,5.19999980926514,11.0,96.0,289.450012207031,182.0,-5.45800018310547,8.0,3.0,1.51999998092651
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.465806245803833,1.67999994754791,2.0,7.0,23.8108997344971,19.0,-0.682500004768372,3.0,8.0,1.442999958992
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,8.72316265106201,2.55999994277954,20.0,23.0,89.5288009643555,38.0,2.95350003242493,5.0,5.0,2.20799994468689
+InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,0.00133956002537161,2.55999994277954,15.0,21.0,78.1986999511719,39.0,0.0366000011563301,5.0,5.0,3.03699994087219
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.588442385196686,2.23000001907349,9.0,12.0,44.7696990966797,19.0,0.767099976539612,0.0,0.0,0.76800000667572
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,7.20278263092041,1.46000003814697,7.0,12.0,56.1422996520996,13.0,2.68379998207092,0.0,0.0,3.61999988555908
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,9.69201469421387,3.66000008583069,20.0,24.0,93.4252014160156,32.0,3.11319994926453,0.0,0.0,5.95599985122681
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,6.18666124343872,1.57000005245209,3.0,11.0,49.611499786377,23.0,2.48729991912842,1.0,1.0,1.8289999961853
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,4.58987760543823,2.55999994277954,2.0,10.0,46.0152015686035,26.0,2.14240002632141,1.0,2.0,3.72900009155273
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,6.45464849472046,2.45000004768372,3.0,14.0,51.1691017150879,41.0,-2.54060006141663,11.0,15.0,5.05800008773804
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.316969007253647,2.23000001907349,27.0,31.0,113.425003051758,45.0,0.563000023365021,4.0,3.0,-0.305999994277954
+InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,1.03347551822662,2.67000007629395,4.0,29.0,93.2130966186523,54.0,-1.01660001277924,0.0,0.0,0.0799999982118607
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.249000996351242,1.78999996185303,5.0,8.0,30.1527004241943,20.0,-0.499000012874603,3.0,9.0,2.0699999332428
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,7.5531530380249,1.57000005245209,7.0,13.0,61.1803016662598,16.0,2.74830007553101,1.0,2.0,3.94099998474121
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,26.5482559204102,1.24000000953674,5.0,19.0,101.070198059082,35.0,5.15250015258789,12.0,20.0,5.55000019073486
+InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.109032042324543,1.46000003814697,4.0,10.0,41.6189994812012,21.0,0.330199986696243,2.0,4.0,1.39199995994568
+InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,0.0306250005960464,3.32999992370605,2.0,24.0,82.4268035888672,49.0,0.174999997019768,0.0,0.0,3.03500008583069
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.295500963926315,2.00999999046326,8.0,9.0,42.3373985290527,19.0,-0.543600022792816,0.0,0.0,0.0130000002682209
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0685392394661903,1.67999994754791,0.0,6.0,22.0869998931885,14.0,-0.261799991130829,0.0,0.0,-0.379999995231628
+InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,3.26488757133484,2.67000007629395,15.0,18.0,72.8276977539062,29.0,1.80690002441406,2.0,4.0,1.80499994754791
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.893213987350464,1.89999997615814,9.0,10.0,44.6372985839844,18.0,0.945100009441376,2.0,4.0,0.620999991893768
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,1.64070475101471,1.35000002384186,16.0,18.0,32.3368988037109,23.0,-1.28090000152588,3.0,2.0,0.880999982357025
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.579273223876953,1.57000005245209,5.0,13.0,50.7221984863281,23.0,-0.761099994182587,3.0,1.0,0.759999990463257
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.101251237094402,1.35000002384186,16.0,18.0,26.1991996765137,24.0,0.318199992179871,3.0,4.0,1.28699994087219
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,2.58309173583984,2.89000010490417,10.0,20.0,84.3436965942383,34.0,1.60720002651215,5.0,6.0,3.10800004005432
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.00968256033957005,1.78999996185303,10.0,11.0,10.2016000747681,18.0,-0.0983999967575073,2.0,2.0,2.23900008201599
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.730854034423828,1.78999996185303,9.0,11.0,44.7650985717773,18.0,0.854900002479553,2.0,4.0,0.526000022888184
+InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,11.8625135421753,2.33999991416931,56.0,61.0,214.381393432617,80.0,-3.44420003890991,9.0,3.0,-2.98799991607666
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.305587828159332,1.24000000953674,3.0,3.0,17.391300201416,8.0,0.552799999713898,0.0,4.0,0.0670000016689301
+InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,3.20016312599182,3.76999998092651,18.0,49.0,162.10270690918,80.0,-1.78890001773834,5.0,4.0,3.38199996948242
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.152022004127502,1.57000005245209,8.0,14.0,12.2983999252319,21.0,0.389899998903275,2.0,3.0,1.74300003051758
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.420552253723145,1.12999999523163,8.0,9.0,26.4381008148193,12.0,-0.648500025272369,1.0,2.0,-0.976999998092651
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,2.34273624420166,1.89999997615814,3.0,10.0,32.6394996643066,24.0,-1.53059995174408,1.0,2.0,1.74500000476837
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,2.52619242668152,1.24000000953674,0.0,5.0,12.0193004608154,8.0,1.58940005302429,1.0,6.0,2.26300001144409
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.475410252809525,2.89000010490417,17.0,20.0,86.6268005371094,36.0,0.689499974250793,4.0,2.0,2.06800007820129
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.557262241840363,2.77999997138977,17.0,20.0,75.5550003051758,29.0,0.746500015258789,0.0,0.0,0.479000002145767
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,9.94140911102295,2.55999994277954,12.0,15.0,68.9038009643555,22.0,3.15300011634827,1.0,0.0,2.96199989318848
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.00648025004193187,1.89999997615814,3.0,7.0,32.8469009399414,21.0,0.0804999992251396,3.0,8.0,0.698000013828278
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.219585955142975,1.57000005245209,5.0,4.0,18.0569000244141,9.0,-0.468600004911423,1.0,5.0,-0.0439999997615814
+InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,1.45347130298615,2.00999999046326,6.0,14.0,48.7565994262695,24.0,-1.20560002326965,2.0,2.0,0.165000006556511
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.834664940834045,0.800000011920929,9.0,9.0,14.2807998657227,15.0,-0.913600027561188,4.0,10.0,-0.790000021457672
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,3.15204524993896,2.11999988555908,3.0,16.0,45.557300567627,32.0,-1.77540004253387,0.0,0.0,0.861999988555908
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.33108514547348,1.89999997615814,7.0,8.0,39.2218017578125,14.0,0.575399994850159,0.0,0.0,0.901000022888184
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,13.3006086349487,4.09999990463257,21.0,30.0,132.098602294922,57.0,3.6470000743866,8.0,6.0,6.34200000762939
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0820249617099762,1.67999994754791,12.0,12.0,10.1050996780396,17.0,-0.286399990320206,2.0,3.0,1.91999995708466
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.269568651914597,1.57000005245209,5.0,4.0,18.5485000610352,10.0,0.519200026988983,1.0,5.0,0.617999970912933
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.931804060935974,1.78999996185303,3.0,9.0,31.4006996154785,21.0,-0.965300023555756,1.0,1.0,1.27799999713898
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.369907230138779,1.78999996185303,4.0,4.0,22.2698993682861,11.0,0.608200013637543,1.0,5.0,0.816999971866608
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,0.159280806779861,2.45000004768372,6.0,23.0,80.3808975219727,44.0,-0.399100005626678,5.0,5.0,1.74800002574921
+InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,0.00760383997112513,2.55999994277954,7.0,19.0,83.9619979858398,37.0,0.0872000008821487,6.0,7.0,1.11800003051758
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.682110786437988,1.12999999523163,6.0,8.0,27.4314994812012,15.0,0.82590001821518,4.0,9.0,0.479000002145767
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,23.1062870025635,2.45000004768372,6.0,20.0,93.4157028198242,28.0,4.80690002441406,3.0,5.0,4.05600023269653
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,7.55260324478149,1.78999996185303,5.0,20.0,62.8157997131348,35.0,-2.74819993972778,4.0,3.0,-1.40199995040894
+InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,1.0442795753479,1.78999996185303,10.0,17.0,68.3355026245117,31.0,1.02190005779266,6.0,10.0,-0.549000024795532
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.208209693431854,2.23000001907349,27.0,31.0,113.349899291992,45.0,0.456299990415573,4.0,3.0,-0.305999994277954
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,3.17089247703552,2.45000004768372,6.0,9.0,44.0035018920898,21.0,1.78069996833801,1.0,3.0,3.44199991226196
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.00217155995778739,2.00999999046326,13.0,14.0,2.88579988479614,19.0,-0.0465999990701675,1.0,3.0,2.7039999961853
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.221652641892433,1.24000000953674,5.0,16.0,56.2779998779297,30.0,-0.470800012350082,5.0,6.0,-0.568000018596649
+InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,1.5428124666214,2.77999997138977,17.0,20.0,75.6056976318359,29.0,1.24210000038147,1.0,4.0,1.26800000667572
+InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.203400999307632,2.45000004768372,21.0,24.0,95.6656036376953,39.0,0.45100000500679,4.0,4.0,-0.245000004768372
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,11.5913009643555,2.77999997138977,3.0,17.0,59.9039001464844,50.0,-3.40459990501404,14.0,18.0,6.7649998664856
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0130188101902604,1.12999999523163,6.0,8.0,29.1236000061035,16.0,-0.114100001752377,4.0,9.0,-0.857999980449677
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,3.42176008224487,2.23000001907349,6.0,7.0,35.2378005981445,15.0,1.84979999065399,0.0,0.0,2.47399997711182
+InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,0.153663992881775,2.77999997138977,5.0,27.0,94.714599609375,53.0,0.391999989748001,0.0,2.0,1.02699995040894
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,1.00520670413971,1.35000002384186,3.0,4.0,14.775899887085,11.0,-1.0025999546051,0.0,5.0,0.23199999332428
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,3.52913784980774,2.45000004768372,7.0,19.0,81.5868988037109,38.0,1.87860000133514,9.0,7.0,3.21099996566772
+InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,1.03205275535583,1.67999994754791,15.0,17.0,30.6247997283936,25.0,1.01590001583099,3.0,7.0,1.67499995231628
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.898135304450989,1.57000005245209,0.0,7.0,33.3986015319824,17.0,0.947700023651123,0.0,0.0,-0.0450000017881393
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.01439046859741,2.45000004768372,14.0,16.0,63.7247009277344,26.0,1.73619997501373,2.0,5.0,2.29200005531311
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.126736000180244,1.89999997615814,9.0,11.0,38.6888008117676,16.0,-0.356000006198883,0.0,0.0,1.14199995994568
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,3.14033842086792,2.00999999046326,6.0,7.0,35.6720008850098,12.0,1.77209997177124,0.0,0.0,1.60399997234344
+InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.0226201601326466,1.24000000953674,4.0,21.0,83.9918975830078,42.0,-0.150399997830391,8.0,5.0,-0.250999987125397
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.230304002761841,1.67999994754791,3.0,9.0,40.1720008850098,23.0,-0.479900002479553,5.0,10.0,-1.49500000476837
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,3.56492161750793,3.22000002861023,52.0,57.0,203.248397827148,79.0,-1.88810002803802,9.0,3.0,1.7610000371933
+InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,3.2479248046875,2.77999997138977,7.0,28.0,99.2518005371094,57.0,-1.80219995975494,8.0,5.0,1.05599999427795
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,1.37147521972656,1.78999996185303,3.0,16.0,67.0607986450195,31.0,1.17110002040863,3.0,3.0,0.188999995589256
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,3.46480989456177,2.00999999046326,4.0,4.0,24.5764007568359,13.0,1.8614000082016,1.0,5.0,2.34800004959106
+InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.321942746639252,2.45000004768372,3.0,25.0,78.9782028198242,46.0,-0.567399978637695,0.0,0.0,0.0179999992251396
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.38980674743652,2.33999991416931,7.0,10.0,47.3516006469727,23.0,1.54589998722076,0.0,0.0,1.5
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0110880900174379,1.67999994754791,5.0,5.0,21.1049995422363,12.0,0.10530000180006,2.0,6.0,0.694000005722046
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,1.72029459476471,1.35000002384186,3.0,12.0,38.2419013977051,22.0,-1.31159996986389,6.0,13.0,-1.79100000858307
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.656748175621033,2.23000001907349,3.0,17.0,52.7211990356445,35.0,-0.810400009155273,0.0,0.0,1.15900003910065
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,1.81872200965881,1.24000000953674,3.0,9.0,29.7943992614746,17.0,1.34860002994537,4.0,10.0,1.57299995422363
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.00115599995478988,1.57000005245209,4.0,10.0,39.0854988098145,23.0,-0.034000001847744,4.0,11.0,-0.247999995946884
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.273424416780472,1.57000005245209,7.0,21.0,64.0654983520508,40.0,-0.522899985313416,9.0,9.0,1.34500002861023
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.78847289085388,1.67999994754791,7.0,10.0,46.7098999023438,13.0,1.94640004634857,0.0,0.0,2.46600008010864
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.00199808995239437,1.57000005245209,3.0,5.0,15.5530996322632,9.0,-0.0447000004351139,0.0,0.0,-0.138999998569489
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.00223728991113603,2.45000004768372,7.0,17.0,61.2617988586426,30.0,0.0472999997437,0.0,0.0,1.28199994564056
+InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,2.14681100845337,2.45000004768372,16.0,21.0,75.1922988891602,32.0,1.46519994735718,1.0,0.0,1.80200004577637
+InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.735649287700653,3.22000002861023,6.0,29.0,97.1956024169922,54.0,-0.857699990272522,2.0,4.0,1.02100002765656
+InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,0.14508481323719,2.00999999046326,18.0,21.0,25.6646995544434,27.0,-0.380899995565414,2.0,2.0,3.32699990272522
+InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,0.202050253748894,2.33999991416931,18.0,27.0,34.0452003479004,39.0,0.449499994516373,3.0,3.0,3.39000010490417
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,1.41967225074768,1.35000002384186,3.0,4.0,16.0034008026123,10.0,-1.19149994850159,1.0,5.0,-3.34999990463257
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0070728100836277,1.46000003814697,8.0,10.0,55.7243003845215,18.0,0.0841000005602837,1.0,2.0,0.834999978542328
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,28.6899490356445,1.35000002384186,0.0,25.0,88.0130996704102,22.0,5.35629987716675,0.0,0.0,5.97900009155273
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0082446401938796,1.35000002384186,3.0,4.0,20.050500869751,11.0,0.0908000022172928,1.0,5.0,-0.275000005960464
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,1.2454559803009,1.57000005245209,5.0,10.0,48.6383018493652,29.0,-1.11600005626678,3.0,11.0,-0.560999989509583
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,3.74809598922729,1.35000002384186,3.0,13.0,43.4147987365723,27.0,-1.93599998950958,3.0,5.0,-1.98099994659424
+InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,2.656574010849,4.32000017166138,7.0,48.0,175.290298461914,89.0,1.6298999786377,13.0,9.0,4.6230001449585
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,6.53518104553223,1.67999994754791,10.0,14.0,59.7775993347168,14.0,2.55640006065369,0.0,2.0,2.40599989891052
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,1.01888835430145,1.57000005245209,3.0,10.0,41.8039016723633,25.0,-1.00940001010895,5.0,11.0,-0.773000001907349
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.00611524004489183,2.45000004768372,9.0,17.0,12.6166000366211,26.0,0.0781999975442886,1.0,3.0,4.86499977111816
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.184212639927864,1.24000000953674,6.0,11.0,43.9767990112305,22.0,0.429199993610382,6.0,12.0,-0.291000008583069
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.675519585609436,1.46000003814697,4.0,5.0,19.8181991577148,13.0,0.821900010108948,2.0,6.0,0.9200000166893
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.184556156396866,1.78999996185303,0.0,5.0,18.5394992828369,13.0,-0.42960000038147,1.0,2.0,0.628000020980835
+InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,1.42134082317352,2.67000007629395,12.0,27.0,94.3161010742188,47.0,-1.19219994544983,5.0,3.0,2.28600001335144
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.155393645167351,1.67999994754791,10.0,10.0,36.918701171875,16.0,-0.394199997186661,2.0,2.0,0.319999992847443
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0497736111283302,1.46000003814697,4.0,8.0,30.0191993713379,14.0,0.223100006580353,1.0,2.0,0.449000000953674
+InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,10.3465156555176,3.76999998092651,18.0,25.0,97.119400024414,37.0,3.21659994125366,0.0,0.0,6.13399982452393
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.225624993443489,1.67999994754791,11.0,12.0,45.407901763916,19.0,0.474999994039536,3.0,4.0,0.275000005960464
+InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.864714026451111,2.23000001907349,11.0,20.0,66.2043991088867,30.0,-0.929899990558624,3.0,0.0,0.744000017642975
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,1.52695453166962,2.11999988555908,3.0,9.0,39.9681015014648,24.0,1.23570001125336,5.0,10.0,2.18600010871887
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,1.97796094417572,1.24000000953674,16.0,21.0,27.209400177002,24.0,1.40639996528625,4.0,7.0,2.45199990272522
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,10.4619903564453,1.67999994754791,5.0,17.0,68.1818008422852,24.0,3.23449993133545,2.0,5.0,2.26799988746643
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0115777598693967,1.57000005245209,0.0,2.0,12.555100440979,9.0,-0.107600003480911,0.0,3.0,-0.0759999975562096
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.0552720092236996,2.67000007629395,5.0,27.0,88.9273986816406,48.0,0.235100001096725,1.0,2.0,0.137999996542931
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.000492840015795082,2.55999994277954,14.0,15.0,66.5709991455078,26.0,0.0221999995410442,1.0,0.0,0.824000000953674
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,20.8885555267334,2.11999988555908,58.0,63.0,217.592407226562,82.0,-4.57040023803711,9.0,3.0,-2.71399998664856
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.511797189712524,3.22000002861023,22.0,24.0,101.539497375488,39.0,0.715399980545044,2.0,0.0,1.83599996566772
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.530420899391174,1.78999996185303,3.0,7.0,23.8024997711182,16.0,-0.728299975395203,0.0,2.0,0.593999981880188
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.402336478233337,2.45000004768372,15.0,16.0,69.2856979370117,27.0,-0.634299993515015,2.0,0.0,0.757000029087067
+InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.107190757989883,2.55999994277954,15.0,18.0,69.9392013549805,27.0,-0.327399998903275,1.0,2.0,1.4539999961853
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,3.23784041404724,2.45000004768372,15.0,16.0,69.2240982055664,25.0,1.79939997196198,3.0,3.0,1.51699995994568
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.198559358716011,2.33999991416931,12.0,13.0,56.2523994445801,22.0,-0.445600003004074,0.0,0.0,0.129999995231628
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0158508103340864,1.67999994754791,3.0,5.0,24.7532005310059,15.0,-0.125900000333786,1.0,6.0,0.680999994277954
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,2.86895847320557,3.0,16.0,21.0,92.0556030273438,40.0,1.69379997253418,4.0,3.0,2.06800007820129
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.033306248486042,1.57000005245209,1.0,2.0,11.7182998657227,7.0,-0.182500004768372,0.0,3.0,0.333999991416931
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,3.35842275619507,1.35000002384186,0.0,4.0,21.3824996948242,8.0,1.83259999752045,0.0,5.0,2.33200001716614
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,2.68959999084473,1.89999997615814,3.0,11.0,42.9034004211426,30.0,-1.63999998569489,8.0,12.0,1.08200001716614
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0883872881531715,2.33999991416931,9.0,16.0,68.1613006591797,35.0,-0.297300010919571,6.0,6.0,1.24899995326996
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.37921535968781,2.23000001907349,7.0,9.0,44.5749015808105,20.0,1.17439997196198,1.0,3.0,1.56099998950958
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0680166408419609,2.33999991416931,11.0,18.0,60.3039016723633,28.0,-0.260800004005432,1.0,2.0,0.837999999523163
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,1.08597242832184,1.35000002384186,6.0,8.0,31.9939994812012,16.0,1.04209995269775,4.0,9.0,0.465999990701675
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,1.03815722465515,1.46000003814697,6.0,9.0,34.9309005737305,20.0,1.01890003681183,5.0,10.0,0.732999980449677
+InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,0.0135256899520755,1.67999994754791,16.0,19.0,33.0503005981445,28.0,-0.116300001740456,4.0,5.0,3.02099990844727
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,1.92127323150635,2.77999997138977,13.0,30.0,107.690498352051,46.0,1.38610005378723,5.0,8.0,2.51600003242493
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.920256495475769,1.35000002384186,3.0,8.0,32.3053016662598,19.0,-0.959299981594086,4.0,9.0,-1.65600001811981
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.102656163275242,2.11999988555908,14.0,18.0,64.7283020019531,27.0,-0.32039999961853,0.0,0.0,1.47300004959106
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.284728974103928,1.57000005245209,0.0,8.0,43.7966995239258,19.0,0.533599972724915,4.0,9.0,1.20200002193451
+InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.100488997995853,2.23000001907349,18.0,27.0,37.5553016662598,42.0,-0.31700000166893,7.0,7.0,2.37199997901917
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.171976089477539,1.24000000953674,8.0,15.0,21.0323009490967,20.0,-0.414700001478195,2.0,2.0,1.59899997711182
+InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,0.260508149862289,1.46000003814697,14.0,17.0,32.2709999084473,24.0,-0.510399997234344,3.0,2.0,1.52999997138977
+InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.515380382537842,2.89000010490417,7.0,30.0,103.52619934082,56.0,0.717899978160858,3.0,4.0,1.22800004482269
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.403860241174698,1.67999994754791,4.0,3.0,16.2707004547119,7.0,0.635500013828278,0.0,4.0,0.319999992847443
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,3.18158578872681,1.78999996185303,4.0,4.0,25.0105991363525,10.0,1.78369998931885,1.0,5.0,1.68900001049042
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.154370412230492,1.46000003814697,8.0,15.0,29.1082000732422,21.0,0.392899990081787,2.0,2.0,1.60199999809265
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0852056071162224,2.00999999046326,8.0,9.0,41.1491012573242,18.0,-0.291900008916855,1.0,2.0,0.564000010490417
+InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,20.6297645568848,1.12999999523163,9.0,21.0,66.2901000976562,39.0,-4.54199981689453,9.0,5.0,-3.11100006103516
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.667325615882874,2.55999994277954,18.0,21.0,83.5300979614258,35.0,0.81690001487732,3.0,4.0,1.78699994087219
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,8.00097751617432,2.55999994277954,3.0,15.0,54.0806999206543,44.0,-2.82859992980957,12.0,16.0,5.6269998550415
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.28553915023804,1.46000003814697,0.0,3.0,20.6555995941162,8.0,1.51180005073547,1.0,4.0,1.74000000953674
+InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.000823689973913133,2.33999991416931,13.0,19.0,63.5586013793945,32.0,-0.0286999996751547,0.0,2.0,2.54999995231628
+InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.0370562486350536,2.45000004768372,19.0,21.0,72.5397033691406,27.0,-0.192499995231628,0.0,0.0,0.976000010967255
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0298944097012281,2.23000001907349,14.0,17.0,62.4096984863281,25.0,-0.172900006175041,0.0,0.0,1.74300003051758
+InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0566440001130104,2.89000010490417,7.0,22.0,93.3411026000977,44.0,0.238000005483627,7.0,7.0,1.04499995708466
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,15.1352119445801,2.33999991416931,12.0,17.0,78.3361968994141,22.0,3.89039993286133,1.0,0.0,3.69400000572205
+InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.0775065571069717,2.67000007629395,5.0,27.0,88.6892013549805,50.0,-0.278400003910065,1.0,2.0,0.5
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.00795663986355066,1.67999994754791,3.0,8.0,31.3117008209229,16.0,0.089199997484684,1.0,2.0,0.501999974250793
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,7.77684783935547,2.89000010490417,13.0,22.0,90.8908004760742,38.0,2.78870010375977,5.0,8.0,2.96399998664856
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.51363813877106,1.67999994754791,10.0,10.0,12.7256002426147,17.0,-1.230299949646,2.0,4.0,-0.570999979972839
+InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,1.8561338186264,4.53999996185303,22.0,54.0,216.395294189453,92.0,1.36240005493164,12.0,4.0,2.83800005912781
+InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.766325175762177,2.55999994277954,5.0,28.0,86.7670974731445,51.0,-0.875400006771088,1.0,2.0,-1.13999998569489
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.775104165077209,2.00999999046326,35.0,38.0,133.229995727539,49.0,-0.880400002002716,5.0,3.0,-1.82099997997284
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.03002202510834,2.23000001907349,6.0,10.0,39.464900970459,17.0,1.01489996910095,1.0,0.0,1.00499999523163
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.434149205684662,1.67999994754791,7.0,14.0,54.185001373291,30.0,0.658900022506714,2.0,4.0,2.18400001525879
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0585639998316765,1.46000003814697,0.0,11.0,50.472599029541,24.0,-0.241999998688698,5.0,12.0,-0.272000014781952
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.116758890450001,2.00999999046326,8.0,9.0,39.2047996520996,17.0,0.341699987649918,1.0,2.0,0.975000023841858
+InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,13.939022064209,2.77999997138977,6.0,21.0,84.0824966430664,32.0,3.7335000038147,4.0,7.0,3.01500010490417
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,3.42509055137634,1.78999996185303,2.0,4.0,24.7329006195068,12.0,1.8507000207901,0.0,5.0,1.71300005912781
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,1.29960000514984,2.00999999046326,3.0,10.0,41.5252990722656,29.0,-1.13999998569489,7.0,11.0,2.42499995231628
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,1.05740094184875,1.57000005245209,0.0,6.0,25.5970993041992,17.0,-1.02830004692078,4.0,7.0,-1.39800000190735
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.103555239737034,2.00999999046326,10.0,11.0,45.7897987365723,20.0,0.321799993515015,1.0,4.0,0.61599999666214
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.432963997125626,1.35000002384186,6.0,12.0,48.0792007446289,25.0,0.657999992370605,5.0,13.0,0.270999997854233
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.40538689494133,2.23000001907349,10.0,13.0,55.1216011047363,26.0,0.636699974536896,3.0,4.0,1.36000001430511
+InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0935136377811432,2.23000001907349,13.0,22.0,83.5009002685547,39.0,0.30579999089241,3.0,2.0,1.42700004577637
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,10.5449571609497,2.33999991416931,3.0,13.0,43.9956016540527,37.0,-3.24729990959167,10.0,14.0,2.89299988746643
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,2.83652973175049,2.67000007629395,15.0,18.0,74.1860961914062,32.0,1.68420004844666,3.0,3.0,3.12299990653992
+InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,0.664388000965118,1.24000000953674,14.0,15.0,8.68859958648682,17.0,-0.815100014209747,2.0,2.0,0.672999978065491
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.980099976062775,1.89999997615814,8.0,8.0,38.0554008483887,16.0,-0.990000009536743,0.0,0.0,-0.167999997735023
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,3.83611392974854,3.66000008583069,6.0,27.0,114.469596862793,57.0,1.95860004425049,9.0,14.0,4.98299980163574
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.823556244373322,1.46000003814697,6.0,9.0,36.1146011352539,21.0,0.90750002861023,4.0,10.0,0.92900002002716
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.120062246918678,1.78999996185303,7.0,7.0,7.91300010681152,11.0,-0.346500009298325,1.0,2.0,1.057000041008
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,1.50013506412506,2.23000001907349,7.0,19.0,81.6709976196289,37.0,1.22479999065399,8.0,7.0,-0.565999984741211
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,3.79821109771729,2.33999991416931,4.0,10.0,42.6464004516602,24.0,1.94889998435974,0.0,0.0,1.98199999332428
+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,1.58030045032501,2.33999991416931,27.0,32.0,113.709701538086,48.0,1.25709998607635,4.0,3.0,2.15599989891052
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,5.96531772613525,1.35000002384186,3.0,20.0,71.7750015258789,23.0,2.4423999786377,2.0,3.0,1.2849999666214
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.586909234523773,1.67999994754791,6.0,11.0,39.3918991088867,27.0,-0.766099989414215,7.0,12.0,2.33899998664856
+InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,2.28040194511414,1.35000002384186,6.0,14.0,47.9440994262695,29.0,-1.51010000705719,7.0,15.0,-3.08800005912781
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,1.03103721141815,2.45000004768372,12.0,16.0,36.029598236084,29.0,1.01540005207062,1.0,1.0,1.06299996376038
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.564151227474213,2.45000004768372,11.0,12.0,52.7025985717773,20.0,0.75110000371933,0.0,0.0,1.67700004577637
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.03515625,2.00999999046326,17.0,19.0,7.40290021896362,24.0,-0.1875,2.0,3.0,2.58500003814697
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,6.75272178649902,5.19999980926514,7.0,48.0,47.8146018981934,100.0,-2.59859991073608,14.0,8.0,4.80000019073486
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,3.62902498245239,1.24000000953674,6.0,17.0,57.6123008728027,33.0,-1.90499997138977,8.0,18.0,-3.41100001335144
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,1.62766563892365,3.0,8.0,25.0,93.1712036132812,54.0,-1.27579998970032,13.0,12.0,3.28099989891052
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.444355547428131,1.57000005245209,3.0,7.0,23.9046993255615,15.0,-0.666599988937378,1.0,2.0,0.46000000834465
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.673548519611359,1.46000003814697,4.0,8.0,25.5237998962402,16.0,-0.820699989795685,1.0,2.0,0.564999997615814
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,8.82446479797363,2.45000004768372,3.0,15.0,47.1974983215332,39.0,-2.97059988975525,1.0,2.0,4.59000015258789
+InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,1.76305282115936,1.89999997615814,6.0,24.0,80.2148971557617,42.0,-1.32780003547668,5.0,4.0,-0.587999999523163
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.0957283601164818,1.24000000953674,14.0,14.0,23.0333995819092,20.0,-0.309399992227554,4.0,6.0,2.30399990081787
+InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,0.23444963991642,2.33999991416931,9.0,19.0,73.8518981933594,35.0,0.484200000762939,3.0,1.0,1.36800003051758
+InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,0.118404813110828,1.46000003814697,20.0,23.0,32.3064994812012,32.0,-0.344099998474121,4.0,4.0,1.70799994468689
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.576992154121399,2.33999991416931,14.0,17.0,76.0034027099609,26.0,0.759599983692169,1.0,0.0,1.55599999427795
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.354501157999039,1.89999997615814,9.0,10.0,8.38790035247803,17.0,0.595399975776672,1.0,2.0,3.21700000762939
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,34.2224998474121,1.24000000953674,0.0,26.0,92.3588027954102,22.0,5.84999990463257,0.0,0.0,6.35799980163574
+InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0762312114238739,2.23000001907349,9.0,18.0,63.1978988647461,31.0,0.276100009679794,2.0,2.0,0.381000012159348
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.391876012086868,1.35000002384186,15.0,16.0,20.8824996948242,21.0,-0.625999987125397,3.0,2.0,0.989000022411346
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.743733763694763,1.78999996185303,5.0,6.0,26.3542995452881,15.0,0.862399995326996,3.0,7.0,0.955999970436096
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,2.72415018081665,1.67999994754791,0.0,7.0,38.6747016906738,19.0,1.65050005912781,4.0,8.0,1.59300005435944
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.976144015789032,1.35000002384186,3.0,8.0,32.6351013183594,19.0,-0.987999975681305,5.0,9.0,-1.692999958992
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,21.2023410797119,3.44000005722046,3.0,49.0,161.808502197266,109.0,-4.60459995269775,31.0,50.0,1.73099994659424
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.117306247353554,1.57000005245209,3.0,10.0,41.4679985046387,23.0,-0.342500001192093,6.0,11.0,-1.04100000858307
+InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.3070268034935,3.44000005722046,3.0,27.0,91.5783004760742,54.0,0.554099977016449,2.0,4.0,3.77500009536743
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,7.12356090545654,2.11999988555908,14.0,20.0,25.7005996704102,22.0,2.66899991035461,0.0,0.0,4.15999984741211
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,1.45323026180267,2.45000004768372,17.0,21.0,86.3414001464844,26.0,1.20550000667572,0.0,0.0,1.80400002002716
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.143413692712784,1.46000003814697,7.0,8.0,32.684398651123,12.0,-0.378699988126755,0.0,0.0,-0.27700001001358
+InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,1.15498006343842,1.24000000953674,6.0,20.0,65.4400024414062,36.0,-1.07469999790192,6.0,9.0,-1.57200002670288
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.15777599811554,2.00999999046326,6.0,6.0,32.5885009765625,15.0,1.07599997520447,2.0,7.0,1.5110000371933
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.13972644507885,1.35000002384186,5.0,6.0,25.3031997680664,12.0,0.373800009489059,2.0,7.0,-0.0560000017285347
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.116417437791824,1.46000003814697,3.0,5.0,24.3442993164062,14.0,0.341199994087219,2.0,6.0,0.148000001907349
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,3.99240350723267,2.33999991416931,7.0,19.0,73.4293975830078,32.0,1.99810004234314,4.0,7.0,2.25799989700317
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0293094404041767,2.55999994277954,14.0,16.0,63.2957000732422,23.0,0.171200007200241,0.0,0.0,1.21399998664856
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.12482088804245,1.24000000953674,4.0,5.0,16.7791996002197,12.0,-0.353300005197525,1.0,6.0,0.0769999995827675
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,6.18367671966553,2.45000004768372,7.0,21.0,90.7237014770508,44.0,2.4867000579834,9.0,11.0,2.3840000629425
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,1.20231223106384,3.0,6.0,21.0,89.5445022583008,42.0,1.09650003910065,6.0,8.0,0.94599997997284
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0483999997377396,1.46000003814697,6.0,11.0,42.4575004577637,23.0,0.219999998807907,5.0,12.0,-0.623000025749207
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.0541958399116993,2.00999999046326,6.0,18.0,64.4306030273438,32.0,0.232800006866455,4.0,4.0,0.681999981403351
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.94322943687439,1.46000003814697,2.0,3.0,20.1837997436523,4.0,0.971199989318848,0.0,4.0,1.98599994182587
+InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,3.29640340805054,4.42999982833862,21.0,51.0,202.962997436523,84.0,1.81560003757477,11.0,4.0,2.68099999427795
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.59861171245575,2.00999999046326,35.0,38.0,133.305099487305,49.0,-0.773699998855591,5.0,3.0,-1.82099997997284
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0070728100836277,1.46000003814697,5.0,14.0,55.7243003845215,29.0,0.0841000005602837,5.0,4.0,0.834999978542328
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.08201599121094,2.33999991416931,8.0,13.0,50.7649993896484,22.0,1.04019999504089,2.0,3.0,2.47099995613098
+InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,1.62945222854614,1.57000005245209,14.0,20.0,43.4118995666504,31.0,-1.27649998664856,5.0,3.0,0.437000006437302
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.426539599895477,2.11999988555908,7.0,8.0,38.7876014709473,17.0,0.65310001373291,0.0,0.0,0.716000020503998
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.790854513645172,1.46000003814697,3.0,8.0,26.9556007385254,16.0,-0.889299988746643,1.0,2.0,-0.569999992847443
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,2.2782883644104,1.46000003814697,3.0,11.0,43.181999206543,26.0,-1.50940001010895,6.0,12.0,-1.90499997138977
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,3.8498363494873,2.89000010490417,15.0,19.0,74.8607025146484,30.0,1.9621000289917,1.0,4.0,2.59800004959106
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,2.36021757125854,3.10999989509583,12.0,24.0,91.9810028076172,43.0,1.53629994392395,9.0,7.0,3.38800001144409
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.2943160533905,2.33999991416931,6.0,8.0,40.0862007141113,18.0,1.51470005512238,1.0,2.0,2.93799996376038
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.90357208251953,2.00999999046326,8.0,9.0,36.0083999633789,16.0,1.37969994544983,1.0,1.0,1.07299995422363
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,2.00222492218018,1.89999997615814,4.0,3.0,20.2943992614746,10.0,1.41499996185303,1.0,4.0,1.9559999704361
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,1.76757025718689,3.54999995231628,4.0,28.0,93.5656967163086,53.0,1.32949995994568,2.0,4.0,3.98399996757507
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.86694723367691,2.45000004768372,14.0,16.0,70.4521026611328,25.0,0.931100010871887,2.0,0.0,1.82599997520447
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,5.27942514419556,1.12999999523163,0.0,6.0,21.816499710083,8.0,2.29769992828369,1.0,7.0,2.81800007820129
+InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,6.23550844192505,2.55999994277954,15.0,22.0,74.8359985351562,30.0,2.49710011482239,3.0,7.0,2.99499988555908
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0787363573908806,1.24000000953674,2.0,3.0,8.30230045318604,7.0,-0.280600011348724,0.0,4.0,0.34799998998642
+InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,4.54755640029907,2.77999997138977,20.0,32.0,103.514297485352,44.0,-2.1324999332428,3.0,2.0,2.13199996948242
+InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,2.23084092140198,2.11999988555908,6.0,15.0,51.6682014465332,27.0,-1.49360001087189,2.0,2.0,0.523000001907349
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.57954621315002,1.57000005245209,11.0,11.0,9.67249965667725,17.0,-1.25680005550385,1.0,2.0,1.11899995803833
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,1.55975115299225,2.33999991416931,28.0,30.0,108.446899414062,42.0,-1.24890005588531,6.0,4.0,0.386000007390976
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.14639854431152,2.00999999046326,9.0,11.0,48.8911018371582,22.0,1.07070004940033,2.0,5.0,0.5
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,8.56674385070801,2.33999991416931,11.0,24.0,26.5088005065918,34.0,-2.92689990997314,1.0,0.0,0.0280000008642673
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,20.239200592041,1.35000002384186,2.0,25.0,83.1997985839844,21.0,4.4987998008728,0.0,0.0,3.7260000705719
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0277888905256987,2.67000007629395,22.0,25.0,33.880500793457,36.0,0.166700005531311,3.0,2.0,6.9210000038147
+InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,4.6470422744751,2.77999997138977,7.0,18.0,73.7997970581055,40.0,2.15569996833801,6.0,10.0,2.58999991416931
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0900600105524063,2.67000007629395,17.0,19.0,71.2730026245117,26.0,0.30009999871254,0.0,0.0,0.298000007867813
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,7.52185487747192,2.45000004768372,6.0,9.0,43.8017997741699,21.0,2.74259996414185,0.0,0.0,3.25799989700317
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.175142243504524,1.35000002384186,6.0,12.0,48.5611991882324,25.0,0.418500006198883,6.0,13.0,0.168999999761581
+InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,1.09662783145905,2.55999994277954,9.0,25.0,83.6788024902344,36.0,-1.04719996452332,0.0,0.0,0.753000020980835
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.54132223129272,1.57000005245209,0.0,2.0,18.589599609375,8.0,1.24150002002716,0.0,3.0,1.73599994182587
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.678481698036194,2.00999999046326,13.0,17.0,67.0721969604492,31.0,0.82370001077652,6.0,7.0,1.69500005245209
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.233965694904327,1.78999996185303,3.0,5.0,18.8031997680664,11.0,-0.483700007200241,0.0,0.0,0.757000029087067
+InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,6.59513759613037,2.23000001907349,12.0,21.0,66.0325012207031,31.0,-2.56809997558594,2.0,2.0,1.74300003051758
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.306251555681229,2.11999988555908,8.0,17.0,57.1469993591309,31.0,-0.553399980068207,2.0,2.0,1.38499999046326
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.123763240873814,1.46000003814697,3.0,6.0,26.6289005279541,12.0,0.351799994707108,0.0,0.0,0.122000001370907
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.161684408783913,1.24000000953674,6.0,9.0,32.0351982116699,19.0,-0.402099996805191,5.0,10.0,-0.5
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,13.7767171859741,1.46000003814697,4.0,9.0,50.2621994018555,13.0,3.71169996261597,1.0,10.0,4.05600023269653
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.57954621315002,1.57000005245209,11.0,11.0,9.67249965667725,17.0,-1.25680005550385,1.0,2.0,1.54799997806549
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.015227559953928,1.24000000953674,5.0,5.0,21.0093994140625,9.0,0.123400002717972,1.0,6.0,-0.479000002145767
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.273947566747665,1.57000005245209,3.0,6.0,34.2011985778809,17.0,0.523400008678436,1.0,7.0,1.06099998950958
+InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.778100430965424,2.11999988555908,10.0,24.0,37.657600402832,37.0,-0.882099986076355,4.0,4.0,2.60400009155273
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,2.68304395675659,2.23000001907349,5.0,16.0,60.3110008239746,44.0,-1.63800001144409,12.0,17.0,3.35999989509583
+InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,1.98499917984009,3.0,21.0,24.0,98.3712005615234,37.0,1.40890002250671,4.0,4.0,1.53699994087219
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,3.43731594085693,1.24000000953674,0.0,5.0,16.7623996734619,8.0,1.85399997234344,1.0,6.0,2.40000009536743
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.00217155995778739,1.78999996185303,9.0,9.0,2.88579988479614,14.0,-0.0465999990701675,1.0,3.0,2.89400005340576
+InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.0382984913885593,2.33999991416931,8.0,16.0,66.4218978881836,35.0,0.195700004696846,4.0,8.0,0.814999997615814
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0304502490907907,1.12999999523163,3.0,9.0,27.300199508667,14.0,0.174500003457069,1.0,2.0,0.790000021457672
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,15.1756992340088,4.53999996185303,20.0,54.0,219.49870300293,93.0,3.89560008049011,13.0,4.0,2.77600002288818
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.764050781726837,2.23000001907349,7.0,10.0,39.8465003967285,17.0,0.874100029468536,0.0,0.0,1.067999958992
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.31809601187706,1.78999996185303,3.0,8.0,35.7020988464355,23.0,-0.564000010490417,5.0,9.0,1.28699994087219
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,5.82643032073975,3.10999989509583,7.0,20.0,91.3106002807617,41.0,2.41380000114441,4.0,3.0,2.9760000705719
+InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,2.7862286567688,1.89999997615814,6.0,15.0,47.7510986328125,26.0,-1.66919994354248,2.0,2.0,0.300999999046326
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.0573123581707478,1.46000003814697,16.0,17.0,22.1271991729736,21.0,0.239399999380112,3.0,3.0,1.51699995994568
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.237558767199516,1.46000003814697,0.0,3.0,17.6518993377686,9.0,0.487399995326996,1.0,4.0,0.426999986171722
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,1.05103504657745,1.57000005245209,3.0,10.0,39.3218994140625,21.0,-1.02520000934601,5.0,11.0,-0.981000006198883
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.931611061096191,1.24000000953674,3.0,5.0,22.619499206543,8.0,0.965200006961823,1.0,6.0,0.570999979972839
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0265038404613733,2.33999991416931,8.0,13.0,49.5388984680176,24.0,-0.162799999117851,2.0,3.0,2.64800000190735
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,2.21592998504639,1.89999997615814,9.0,10.0,44.6988983154297,20.0,-1.48860001564026,1.0,2.0,0.0719999969005585
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,1.47816967964172,2.45000004768372,7.0,18.0,80.6044006347656,29.0,1.21580004692078,2.0,0.0,1.65600001811981
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0361380092799664,1.46000003814697,6.0,9.0,33.5686988830566,21.0,-0.190099999308586,5.0,10.0,1.20099997520447
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.023870250210166,2.11999988555908,8.0,10.0,45.4310989379883,21.0,0.154499992728233,1.0,2.0,0.745000004768372
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,4.10832357406616,2.33999991416931,7.0,16.0,66.6689987182617,31.0,2.02690005302429,5.0,9.0,2.39499998092651
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,2.94465589523315,2.23000001907349,3.0,12.0,47.3484992980957,35.0,-1.71599996089935,9.0,13.0,3.56299996376038
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.386013686656952,1.78999996185303,8.0,9.0,42.771598815918,16.0,-0.621299982070923,0.0,0.0,0.409000009298325
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.523596942424774,2.00999999046326,8.0,9.0,38.4487991333008,17.0,0.723599970340729,0.0,0.0,1.47500002384186
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.060565210878849,1.24000000953674,4.0,5.0,15.5367002487183,12.0,0.24609999358654,2.0,6.0,-0.741999983787537
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,1.22965919971466,2.45000004768372,16.0,19.0,70.9686965942383,29.0,1.10889995098114,1.0,0.0,2.82200002670288
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0282912403345108,1.57000005245209,3.0,8.0,35.505500793457,19.0,0.168200001120567,5.0,9.0,-0.368999987840652
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0200505591928959,1.67999994754791,0.0,4.0,15.6279001235962,10.0,-0.141599997878075,0.0,0.0,0.270000010728836
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,5.20615482330322,1.46000003814697,1.0,11.0,36.5236015319824,24.0,-2.28169989585876,6.0,12.0,-2.04999995231628
+InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,2.44484496116638,2.00999999046326,6.0,15.0,57.0178985595703,30.0,-1.56359994411469,6.0,9.0,-0.563000023365021
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.01203596591949,1.46000003814697,8.0,8.0,26.2705993652344,12.0,-1.00600004196167,0.0,0.0,-0.90200001001358
+InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.167281001806259,1.57000005245209,14.0,18.0,36.9487991333008,27.0,-0.409000009298325,3.0,2.0,2.05599999427795
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,7.92478799819946,3.10999989509583,7.0,22.0,98.2973022460938,43.0,2.8150999546051,8.0,9.0,3.43700003623962
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0960380136966705,1.35000002384186,8.0,15.0,52.4916000366211,20.0,0.309899985790253,3.0,5.0,0.727999985218048
+InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,21.4165325164795,2.11999988555908,12.0,19.0,87.7686004638672,22.0,4.62779998779297,1.0,0.0,4.84800004959106
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,3.91881608963013,1.67999994754791,2.0,5.0,30.9741992950439,12.0,1.97959995269775,2.0,6.0,1.94000005722046
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0387302413582802,2.55999994277954,7.0,18.0,65.9133987426758,33.0,-0.196799993515015,0.0,0.0,1.24699997901917
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0157251600176096,1.12999999523163,9.0,9.0,26.099100112915,15.0,0.125400006771088,0.0,0.0,1.6710000038147
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,1.17939603328705,1.57000005245209,2.0,2.0,17.5953998565674,6.0,1.08599996566772,0.0,3.0,1.72500002384186
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.00400400161743,1.57000005245209,2.0,2.0,14.7774000167847,6.0,1.00199997425079,0.0,3.0,1.54900002479553
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.96953153610229,2.11999988555908,6.0,6.0,30.9557991027832,12.0,1.40339994430542,0.0,0.0,2.08200001716614
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.696724116802216,1.78999996185303,3.0,7.0,24.6285991668701,15.0,0.834699988365173,0.0,0.0,0.354999989271164
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.99740171432495,1.46000003814697,3.0,9.0,37.2195014953613,22.0,-0.998700022697449,5.0,10.0,-1.23300004005432
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.500839293003082,3.22000002861023,19.0,27.0,46.9622001647949,43.0,0.70770001411438,1.0,2.0,3.75
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.00514088990166783,1.46000003814697,3.0,3.0,13.9007997512817,9.0,-0.0716999992728233,0.0,4.0,0.32600000500679
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,13.0725631713867,1.46000003814697,6.0,12.0,59.2529983520508,12.0,3.61560010910034,0.0,0.0,4.27799987792969
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,4.58302450180054,1.89999997615814,6.0,8.0,40.3881988525391,12.0,2.14079999923706,0.0,0.0,1.97000002861023
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,1.64249861240387,1.24000000953674,2.0,5.0,12.4054002761841,6.0,1.28159999847412,0.0,6.0,1.182000041008
+InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,17.3388957977295,3.66000008583069,10.0,24.0,105.91429901123,56.0,4.16400003433228,7.0,15.0,6.89799976348877
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,3.9196081161499,3.22000002861023,16.0,21.0,91.2618026733398,40.0,1.97979998588562,4.0,6.0,4.05200004577637
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,2.0200936794281,1.35000002384186,5.0,11.0,41.2304000854492,14.0,1.4213000535965,1.0,2.0,0.917999982833862
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.15089988708496,1.89999997615814,11.0,12.0,49.0309982299805,20.0,1.07280004024506,3.0,6.0,0.777999997138977
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.837225019931793,2.77999997138977,14.0,17.0,75.1350021362305,32.0,0.915000021457672,1.0,0.0,1.18599998950958
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.46009087562561,1.89999997615814,14.0,17.0,15.9699001312256,25.0,0.678300023078918,2.0,2.0,2.51799988746643
+InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.19412836432457,2.89000010490417,5.0,30.0,106.569602966309,62.0,0.440600007772446,10.0,14.0,0.513999998569489
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,10.0267219543457,1.89999997615814,3.0,11.0,62.7835998535156,26.0,3.16650009155273,6.0,12.0,2.74499988555908
+InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.987837195396423,2.00999999046326,8.0,15.0,58.0390014648438,28.0,-0.993900001049042,6.0,9.0,-0.542999982833862
+InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,0.19412836432457,1.78999996185303,14.0,25.0,57.0368995666504,39.0,-0.440600007772446,5.0,2.0,1.02499997615814
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,3.66837406158447,2.33999991416931,8.0,8.0,39.8829002380371,16.0,1.91530001163483,1.0,2.0,2.93700003623962
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,1.06915605068207,1.67999994754791,3.0,7.0,37.1855010986328,20.0,1.03400003910065,3.0,8.0,1.17799997329712
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.456570476293564,1.24000000953674,6.0,7.0,27.1250991821289,15.0,0.675700008869171,3.0,8.0,0.273999989032745
+InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,3.73803567886353,2.33999991416931,9.0,22.0,86.4630966186523,35.0,-1.93340003490448,3.0,2.0,-0.702000021934509
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.542579531669617,1.46000003814697,3.0,7.0,29.2544002532959,18.0,-0.736599981784821,4.0,8.0,-0.625999987125397
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.297570258378983,1.46000003814697,5.0,12.0,44.0197982788086,26.0,-0.545499980449677,3.0,6.0,-1.04700005054474
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.0327610000967979,1.35000002384186,17.0,18.0,25.4272003173828,23.0,-0.180999994277954,4.0,4.0,2.51999998092651
+InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.401829212903976,2.00999999046326,11.0,13.0,52.198299407959,25.0,0.633899986743927,4.0,4.0,1.57599997520447
+InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,3.00363564491272,2.23000001907349,7.0,9.0,41.125301361084,19.0,1.73310005664825,0.0,0.0,1.30799996852875
+InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,3.5062563419342,3.32999992370605,7.0,25.0,96.1939010620117,45.0,1.87249994277954,4.0,7.0,4.16200017929077
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0121881598606706,2.45000004768372,7.0,16.0,75.4600982666016,27.0,0.110399998724461,2.0,0.0,0.731000006198883
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0433888882398605,2.23000001907349,8.0,14.0,51.972900390625,23.0,0.208299994468689,2.0,4.0,0.847000002861023
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.079185962677002,1.89999997615814,6.0,6.0,27.3862991333008,11.0,-0.281399995088577,0.0,0.0,-0.0410000011324883
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.354501157999039,1.89999997615814,9.0,10.0,8.38790035247803,17.0,0.595399975776672,1.0,2.0,3.00600004196167
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,4.96665811538696,1.24000000953674,0.0,3.0,29.7896995544434,5.0,2.228600025177,0.0,3.0,3.08800005912781
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.432437747716904,1.35000002384186,4.0,7.0,22.3278007507324,13.0,-0.657599985599518,0.0,0.0,-0.78600001335144
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0411684103310108,2.00999999046326,13.0,13.0,50.4095001220703,21.0,0.202900007367134,2.0,5.0,0.888000011444092
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.217622250318527,1.78999996185303,10.0,11.0,45.7070999145508,20.0,0.466500014066696,1.0,3.0,-0.377999991178513
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.04591524600983,2.45000004768372,15.0,16.0,64.6376037597656,25.0,1.02269995212555,3.0,2.0,1.54799997806549
+InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.424321949481964,1.46000003814697,3.0,14.0,50.8755989074707,29.0,-0.651400029659271,3.0,4.0,0.00999999977648258
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,3.24288058280945,1.46000003814697,0.0,3.0,26.6226005554199,8.0,1.80079996585846,1.0,4.0,2.41599988937378
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,4.8651123046875,1.46000003814697,0.0,5.0,29.6690998077393,11.0,2.2056999206543,2.0,6.0,2.37899994850159
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.385889440774918,2.23000001907349,7.0,12.0,46.3440017700195,21.0,0.621200025081635,3.0,2.0,0.903999984264374
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.132860243320465,1.78999996185303,7.0,11.0,45.2159996032715,21.0,0.364499986171722,2.0,3.0,0.88400000333786
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.023870250210166,2.11999988555908,8.0,10.0,45.4310989379883,21.0,0.154499992728233,1.0,2.0,0.955999970436096
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.118129692971706,1.01999998092651,9.0,11.0,33.7650985717773,21.0,-0.343699991703033,6.0,12.0,1.25399994850159
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.00958441011607647,1.35000002384186,6.0,8.0,30.6571006774902,18.0,0.097900003194809,4.0,9.0,0.632000029087067
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.223728999495506,2.33999991416931,10.0,15.0,60.1655006408691,28.0,0.47299998998642,1.0,0.0,0.361000001430511
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,4.0699028968811,2.33999991416931,9.0,25.0,100.696998596191,47.0,2.01740002632141,6.0,8.0,0.679000020027161
+InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,2.37190794944763,2.89000010490417,19.0,21.0,84.2917022705078,31.0,1.54009997844696,2.0,2.0,2.65599989891052
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.560102581977844,2.23000001907349,6.0,9.0,41.5969009399414,19.0,0.748399972915649,1.0,3.0,1.11899995803833
+InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,1.34281742572784,2.67000007629395,11.0,27.0,80.4264984130859,37.0,-1.15880000591278,1.0,2.0,0.456000000238419
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.31604099273682,1.24000000953674,0.0,3.0,24.172700881958,5.0,1.82099997997284,0.0,3.0,2.41199994087219
+InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,0.246214434504509,1.24000000953674,8.0,17.0,27.5818004608154,24.0,-0.496199995279312,2.0,2.0,1.74699997901917
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0145443603396416,1.35000002384186,4.0,6.0,26.142599105835,16.0,-0.120600000023842,2.0,7.0,-0.214000001549721
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.6153359413147,1.24000000953674,0.0,3.0,21.364200592041,5.0,1.6172000169754,0.0,3.0,2.07399988174438
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,5.07420682907104,2.33999991416931,3.0,13.0,48.2574996948242,38.0,-2.2525999546051,10.0,14.0,4.48899984359741
+InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,1.79077923297882,2.11999988555908,10.0,27.0,81.9337005615234,42.0,-1.33819997310638,4.0,5.0,-0.252000004053116
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.273738235235214,1.46000003814697,3.0,8.0,35.2994003295898,16.0,0.52319997549057,1.0,2.0,0.714999973773956
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,17.3339004516602,1.46000003814697,0.0,12.0,54.0810012817383,18.0,4.16340017318726,0.0,0.0,3.83400011062622
+InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,19.7260341644287,2.33999991416931,58.0,65.0,227.668395996094,88.0,-4.44140005111694,11.0,3.0,-2.9300000667572
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.118542492389679,1.67999994754791,0.0,6.0,24.4801998138428,16.0,-0.344300001859665,0.0,0.0,-0.174999997019768
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.349990546703339,1.57000005245209,3.0,6.0,28.6380996704102,17.0,0.591600000858307,3.0,7.0,0.570999979972839
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.89906930923462,1.24000000953674,2.0,5.0,30.9454002380371,6.0,2.42880010604858,0.0,6.0,3.02600002288818
+InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.46023893356323,3.66000008583069,51.0,59.0,215.361694335938,84.0,2.54169988632202,10.0,4.0,1.63100004196167
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.00504099996760488,1.89999997615814,3.0,12.0,38.7957992553711,26.0,-0.0710000023245811,2.0,4.0,1.24000000953674
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.20890021324158,2.23000001907349,7.0,9.0,43.0695991516113,20.0,1.09949994087219,0.0,0.0,1.10800004005432
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,2.24610161781311,1.35000002384186,3.0,10.0,38.597599029541,23.0,-1.49870002269745,6.0,11.0,-2.36500000953674
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.854330480098724,1.35000002384186,0.0,4.0,22.2912998199463,9.0,0.924300014972687,2.0,5.0,0.833999991416931
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.000207360004424118,1.35000002384186,6.0,10.0,38.9272994995117,22.0,0.0143999997526407,5.0,11.0,-0.633000016212463
+InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,39.5150527954102,1.57000005245209,13.0,24.0,137.528106689453,23.0,6.28609991073608,2.0,0.0,9.27099990844727
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,2.15854859352112,1.46000003814697,4.0,9.0,33.4347991943359,20.0,-1.46920001506805,6.0,10.0,-1.74500000476837
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.06750226020813,1.12999999523163,7.0,10.0,42.2757987976074,18.0,1.03320002555847,4.0,11.0,1.20700001716614
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.201241955161095,1.35000002384186,3.0,6.0,26.3428001403809,15.0,-0.448599994182587,3.0,7.0,-0.984000027179718
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.30493116378784,1.57000005245209,2.0,4.0,25.2765998840332,9.0,1.51820003986359,1.0,5.0,2.09899997711182
+InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,1.03917634487152,2.11999988555908,14.0,16.0,66.7221984863281,25.0,1.0194000005722,4.0,8.0,1.22800004482269
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,1.75403535366058,1.78999996185303,3.0,8.0,38.3759002685547,19.0,1.32439994812012,5.0,9.0,0.9549999833107
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.210956484079361,1.46000003814697,3.0,7.0,30.9272003173828,18.0,-0.459300011396408,3.0,8.0,-0.523999989032745
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.160240083932877,1.24000000953674,8.0,10.0,31.1375007629395,15.0,-0.400299996137619,1.0,2.0,-0.819000005722046
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.4563661813736,1.78999996185303,10.0,13.0,53.0308990478516,19.0,1.20679998397827,2.0,2.0,1.74300003051758
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.15111446380615,1.35000002384186,0.0,2.0,16.4382991790771,5.0,1.07290005683899,0.0,2.0,1.51900005340576
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.909352958202362,1.35000002384186,3.0,16.0,42.5970993041992,29.0,0.953599989414215,9.0,17.0,4.00699996948242
+InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.554727017879486,2.55999994277954,20.0,23.0,86.2967987060547,34.0,-0.744799971580505,5.0,3.0,5.04400014877319
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,3.01057195663452,1.35000002384186,4.0,18.0,51.6804008483887,33.0,-1.73510003089905,2.0,1.0,-1.72200000286102
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.000712890003342181,1.78999996185303,3.0,11.0,45.269401550293,26.0,0.0266999993473291,1.0,1.0,0.517000019550323
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.155630245804787,1.57000005245209,2.0,6.0,20.899299621582,16.0,-0.394499987363815,2.0,7.0,1.08500003814697
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0528080388903618,3.10999989509583,18.0,25.0,95.2453002929688,43.0,0.229800000786781,5.0,4.0,2.36999988555908
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,3.70793533325195,3.22000002861023,9.0,27.0,99.7927017211914,38.0,1.92560005187988,2.0,0.0,1.61300003528595
+InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,0.0350812897086143,1.57000005245209,15.0,18.0,29.889799118042,27.0,0.187299996614456,4.0,4.0,1.76800000667572
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.00306916004046798,1.67999994754791,3.0,6.0,20.1375007629395,12.0,-0.0553999990224838,0.0,0.0,0.321000009775162
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0223801601678133,1.67999994754791,3.0,9.0,38.8488998413086,20.0,0.149599999189377,5.0,10.0,-0.0130000002682209
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0269616395235062,1.89999997615814,18.0,19.0,23.6989002227783,26.0,-0.164199993014336,4.0,5.0,2.62199997901917
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.471282243728638,2.11999988555908,6.0,14.0,59.3485984802246,28.0,0.686500012874603,4.0,8.0,0.671000003814697
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.301181435585022,1.57000005245209,12.0,13.0,11.273699760437,19.0,0.548799991607666,2.0,2.0,2.68199992179871
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0427248887717724,2.00999999046326,7.0,7.0,34.5055999755859,14.0,0.206699997186661,0.0,0.0,0.535000026226044
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.719612896442413,1.67999994754791,11.0,12.0,14.4237003326416,20.0,-0.848299980163574,2.0,2.0,1.20899999141693
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0259210001677275,2.33999991416931,8.0,18.0,61.7322006225586,30.0,-0.160999998450279,6.0,2.0,0.569999992847443
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.357603996992111,1.24000000953674,12.0,14.0,31.4605007171631,23.0,0.59799998998642,4.0,6.0,1.09899997711182
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,4.85673427581787,1.24000000953674,5.0,13.0,56.1287002563477,26.0,2.20379996299744,9.0,14.0,1.60500001907349
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0171348098665476,1.57000005245209,0.0,3.0,11.0434999465942,7.0,-0.130899995565414,0.0,0.0,-0.189999997615814
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.576384663581848,1.67999994754791,3.0,5.0,30.1049995422363,11.0,0.759199976921082,2.0,6.0,1.72099995613098
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,2.17710018157959,2.11999988555908,30.0,32.0,23.2910003662109,44.0,-1.47549998760223,7.0,3.0,6.52899980545044
\ No newline at end of file
diff --git a/cv/data/csv/RAT_electronic_cpsa.csv b/cv/data/csv/RAT_electronic_cpsa.csv
index 3d82b60..72565aa 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,THSA,WNSA-1,WPSA-1,nHBAcc,apol,RNCG,WNSA-2,WPSA-2,bpol,WNSA-3,WPSA-3,nHBDon,RPSA,RNCS,PNSA-1,RPCG,FNSA-1,PNSA-2,RPCS,FNSA-2,PNSA-3,RHSA,FNSA-3,PPSA-1,TPSA,FPSA-1,DPSA-1,PPSA-2,FPSA-2,DPSA-2,PPSA-3,FPSA-3,DPSA-3
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,345.358489990234,49.9391479492188,69.3333358764648,0.0,22.9343433380127,0.123182572424412,-24.797384262085,34.4276084899902,8.74565601348877,-2.76310849189758,4.30084991455078,0.0,0.0,1.73939263820648,144.60090637207,0.125589475035667,0.418697983026505,-71.8018646240234,2.72550868988037,-0.207905307412148,-8.00069618225098,1.0,-0.0231663528829813,200.757583618164,0.0,0.581302046775818,56.1566886901855,99.6865844726562,0.288646668195724,171.48844909668,12.4532918930054,0.0360590294003487,20.4539890289307
-InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,,,,3.0,29.9155502319336,,,,15.7444486618042,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,473.638549804688,118.833610534668,176.053115844727,5.0,38.069896697998,0.156257629394531,-223.859771728516,331.650390625,24.7861042022705,-15.903468132019,12.6430549621582,2.0,0.127793252468109,3.16842842102051,218.832427978516,0.12481415271759,0.402980536222458,-412.238403320312,1.02841210365295,-0.759138166904449,-29.2862815856934,0.872206747531891,-0.0539307706058025,324.202301025391,69.3961791992188,0.597019493579865,105.369895935059,610.735107421875,1.12467038631439,1022.97351074219,23.2822227478027,0.042874276638031,52.5685043334961
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,572.33203125,247.444747924805,80.1191787719727,0.0,35.3539657592773,0.147448465228081,-214.414764404297,69.4245300292969,7.56603479385376,-25.3142356872559,5.50892162322998,0.0,0.0,9.40280914306641,432.344757080078,0.141034826636314,0.755409002304077,-374.633514404297,0.718527555465698,-0.654573798179626,-44.2299842834473,1.0,-0.0772802904248238,139.987243652344,0.0,0.2445909678936,-292.357513427734,121.301139831543,0.211941912770271,495.934661865234,9.62539482116699,0.0168178509920835,53.8553810119629
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,219.441909790039,34.5780906677246,94.9977493286133,2.0,10.8847579956055,0.515052974224091,-26.3836307525635,72.4847793579102,8.47524166107178,-13.2256078720093,8.52631855010986,1.0,0.390382289886475,26.8426666259766,96.059211730957,0.275024473667145,0.266856014728546,-73.2946929931641,12.2290506362915,-0.203615352511406,-36.7412261962891,0.609617710113525,-0.102068468928337,263.9072265625,140.524520874023,0.733143985271454,167.848022460938,201.365386962891,0.55940043926239,274.660095214844,23.6864261627197,0.0658017620444298,60.4276504516602
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,335.439605712891,66.8606033325195,143.749099731445,5.0,33.7275161743164,0.204258933663368,-113.531784057617,244.09130859375,16.7164840698242,-13.3187351226807,12.7200365066528,2.0,0.269071102142334,2.68166565895081,145.690460205078,0.218649342656136,0.317462116479874,-247.387802124023,0.405697405338287,-0.539062440395355,-29.0217609405518,0.730928897857666,-0.0632389411330223,313.231872558594,123.482734680176,0.682537853717804,167.541412353516,531.879333496094,1.15897464752197,779.267150878906,27.7171878814697,0.0603962503373623,56.7389488220215
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,,,,3.0,29.5843448638916,,,,16.4736557006836,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,227.796661376953,52.3381767272949,81.5649490356445,5.0,26.6875152587891,0.234970092773438,-77.3128356933594,120.485992431641,16.7164840698242,-12.6518716812134,5.18876123428345,2.0,0.377481877803802,6.33033037185669,143.028717041016,0.251325368881226,0.390865981578827,-211.278961181641,1.27251887321472,-0.577378869056702,-34.574779510498,0.622518122196198,-0.0944852605462074,222.899047851562,138.131103515625,0.609134018421173,79.8703308105469,329.261688232422,0.899799764156342,540.540649414062,14.1797428131104,0.0387501157820225,48.7545204162598
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,308.408599853516,27.4613189697266,85.121940612793,2.0,17.1431369781494,0.519317388534546,-16.5902690887451,51.4249153137207,12.1168632507324,-5.30632162094116,4.06131649017334,1.0,0.0808432698249817,14.086841583252,81.8435516357422,0.202220171689987,0.243920087814331,-49.4443321228027,4.38405418395996,-0.147359997034073,-15.8145427703857,0.919156730175018,-0.047132421284914,253.690734863281,27.1256885528564,0.756079912185669,171.847183227539,153.262771606445,0.456772297620773,202.707107543945,12.1040287017822,0.0360738933086395,27.918571472168
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,297.980895996094,46.8844795227051,62.9867515563965,2.0,19.607551574707,0.364190459251404,-38.7690048217773,52.0840492248535,6.75244903564453,-6.83293056488037,5.89017391204834,2.0,0.101027503609657,4.75174856185913,141.444839477539,0.150138646364212,0.426722079515457,-116.961433410645,2.68034934997559,-0.352858573198318,-20.6141300201416,0.898972511291504,-0.0621903538703918,190.023452758789,33.4874153137207,0.57327789068222,48.5786094665527,157.131317138672,0.474046289920807,274.092742919922,17.769947052002,0.0536097921431065,38.3840751647949
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,380.979522705078,43.6766738891602,101.468734741211,1.0,26.8435153961182,0.251741081476212,-28.7408008575439,66.7700271606445,14.7364835739136,-4.04264545440674,4.89709138870239,0.0,0.0,1.72755217552185,114.643096923828,0.0946763977408409,0.30091667175293,-75.4392242431641,1.69020962715149,-0.198013842105865,-10.6111879348755,1.0,-0.0278523825109005,266.33642578125,0.0,0.69908332824707,151.693344116211,175.258819580078,0.460021615028381,250.698043823242,12.8539485931396,0.0337392091751099,23.4651355743408
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,442.177795410156,163.342956542969,105.55500793457,3.0,37.9251365661621,0.194431900978088,-234.069198608398,151.259521484375,17.6948623657227,-23.861644744873,6.08292722702026,0.0,0.147286430001259,5.37108373641968,314.997161865234,0.188113421201706,0.607453286647797,-451.388519287109,0.0,-0.870475947856903,-46.0157623291016,0.852713584899902,-0.0887386575341225,203.556549072266,76.3759307861328,0.392546683549881,-111.440620422363,291.694976806641,0.562516391277313,743.08349609375,11.7305631637573,0.0226216930896044,57.7463226318359
-InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,456.133270263672,129.525787353516,250.499252319336,6.0,38.6455154418945,0.154761627316475,-252.60823059082,488.537231445312,12.3944835662842,-30.6908512115479,24.5880317687988,4.0,0.260078519582748,3.15876746177673,210.11164855957,0.101241655647755,0.340834885835648,-409.771148681641,1.90398037433624,-0.664714694023132,-49.7854957580566,0.739921510219574,-0.0807600766420364,406.350067138672,160.32844543457,0.659165143966675,196.238403320312,792.485961914062,1.2855396270752,1202.25708007812,39.8857421875,0.0647010803222656,89.6712341308594
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,280.863159179688,54.4120941162109,86.3843307495117,3.0,25.6507225036621,0.324988603591919,-65.7976989746094,104.460052490234,19.4472770690918,-10.9234132766724,6.60509967803955,1.0,0.251487672328949,11.2914743423462,145.010559082031,0.173536017537117,0.386459350585938,-175.35368347168,5.73542451858521,-0.467325061559677,-29.1113624572754,0.748512327671051,-0.0775830298662186,230.21794128418,94.3653335571289,0.613540649414062,85.2073822021484,278.390502929688,0.741922616958618,453.744201660156,17.6028728485107,0.0469124093651772,46.7142372131348
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,476.961059570312,131.888442993164,187.252380371094,1.0,37.7723083496094,0.264260560274124,-150.231948852539,213.296112060547,15.8296909332275,-14.030800819397,12.4165134429932,1.0,0.155709818005562,5.26808834075928,233.461654663086,0.209171205759048,0.413260966539383,-265.932342529297,5.2889986038208,-0.470738768577576,-24.8365497589111,0.844290196895599,-0.0439642928540707,331.463836669922,87.9644470214844,0.586739063262939,98.002197265625,377.565032958984,0.668344795703888,643.497375488281,21.9790287017822,0.0389060638844967,46.8155784606934
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,1140.69958496094,543.025207519531,867.752014160156,4.0,70.7861328125,0.150228843092918,-1125.90844726562,1799.19689941406,47.289867401123,-40.5090789794922,31.5579624176025,0.0,0.039622325450182,0.744432389736176,457.183746337891,0.141805157065392,0.384912073612213,-947.924682617188,0.615422189235687,-0.798076689243317,-34.1054000854492,0.96037769317627,-0.0287140160799026,730.577697753906,47.0618667602539,0.615087926387787,273.393981933594,1514.77978515625,1.2753232717514,2462.70434570312,26.5692768096924,0.0223692040890455,60.6746788024902
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,376.68212890625,66.1071395874023,130.698226928711,4.0,32.4751014709473,0.209673345088959,-95.3561401367188,188.525466918945,16.2648983001709,-11.0683717727661,11.9703054428101,4.0,0.150904476642609,4.95266246795654,149.01496887207,0.0993306338787079,0.335901111364365,-214.946426391602,2.24793720245361,-0.484520047903061,-24.9496974945068,0.849095523357391,-0.0562401935458183,294.612548828125,66.9453735351562,0.664098918437958,145.597564697266,424.963409423828,0.957928478717804,639.909851074219,26.9827842712402,0.0608230642974377,51.9324798583984
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,545.194152832031,96.2030181884766,311.059204101562,4.0,52.5286521911621,0.184827923774719,-181.637084960938,587.298522949219,33.8073463439941,-18.2441902160645,17.8073673248291,2.0,0.145692691206932,3.68458271026611,150.748016357422,0.0763495489954948,0.236218854784966,-284.621337890625,0.0,-0.445995420217514,-28.5882472991943,0.854307293891907,-0.0447971597313881,487.422973632812,92.9768524169922,0.763781130313873,336.674957275391,920.283935546875,1.44206476211548,1204.9052734375,27.9037551879883,0.0437245741486549,56.4920043945312
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,170.597671508789,29.2449073791504,19.1425685882568,0.0,5.83058595657349,0.623035907745361,-10.5971689224243,6.93649101257324,3.80941390991211,-4.96317529678345,2.37931180000305,0.0,0.224455669522285,30.7616882324219,132.948608398438,0.522070586681366,0.604390025138855,-48.1751861572266,16.6975288391113,-0.219006448984146,-22.5628070831299,0.775544345378876,-0.102571479976177,87.0229339599609,49.3738594055176,0.395609974861145,-45.925666809082,31.5335845947266,0.143353015184402,79.7087707519531,10.8164529800415,0.0491720587015152,33.3792610168457
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,659.043518066406,259.734954833984,316.390258789062,1.0,52.8070335388184,0.256248772144318,-381.643676757812,464.890655517578,26.236967086792,-33.7963180541992,21.1044521331787,2.0,0.131728321313858,5.10837173461914,342.193664550781,0.14821857213974,0.450830727815628,-502.805053710938,3.1936469078064,-0.662431836128235,-44.5257186889648,0.868271708488464,-0.0586614087224007,416.835479736328,99.9856262207031,0.549169301986694,74.6418304443359,612.480651855469,0.806926369667053,1115.28564453125,27.8045349121094,0.0366317108273506,72.3302536010742
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,499.1474609375,126.578979492188,300.556457519531,6.0,55.7060317993164,0.157860830426216,-265.438629150391,630.272827148438,35.2959671020508,-24.1063079833984,15.3811006546021,1.0,0.236259073019028,3.35828590393066,193.677322387695,0.129117384552956,0.296343892812729,-406.145172119141,0.389814496040344,-0.621438980102539,-36.8848419189453,0.763740956783295,-0.0564371533691883,459.878662109375,154.408538818359,0.703656077384949,266.201354980469,964.374633789062,1.47558069229126,1370.51977539062,23.5344791412354,0.0360098890960217,60.419319152832
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,246.555847167969,41.2265243530273,85.4915390014648,3.0,20.0739307403564,0.359317004680634,-38.0373306274414,78.8780975341797,13.5080699920654,-9.68667984008789,5.72342252731323,1.0,0.307378381490707,10.8264503479004,115.813034057617,0.280604749917984,0.325340539216995,-106.853996276855,8.60402488708496,-0.300172924995422,-27.2117004394531,0.69262158870697,-0.0764427706599236,240.161773681641,109.418960571289,0.674659430980682,124.348731994629,221.583389282227,0.622469305992126,328.437377929688,16.0781669616699,0.045166589319706,43.289867401123
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,187.46826171875,48.9898719787598,62.6287117004395,0.0,16.164758682251,0.400645881891251,-43.7452354431152,55.9239616394043,6.559241771698,-11.0590162277222,7.42110061645508,2.0,0.438875168561935,13.246940612793,146.635131835938,0.244030743837357,0.438904255628586,-130.937026977539,9.45810222625732,-0.391917139291763,-33.1015434265137,0.561124861240387,-0.0990786254405975,187.458541870117,146.625411987305,0.561095714569092,40.8234024047852,167.390060424805,0.501027345657349,298.327087402344,22.2126350402832,0.0664862468838692,55.3141746520996
-InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,828.065612792969,303.491577148438,675.30224609375,7.0,61.7825813293457,0.14866216480732,-794.671630859375,1768.23193359375,41.6174163818359,-39.7275924682617,40.103084564209,2.0,0.163012146949768,5.19055271148682,306.761627197266,0.113335512578487,0.310066938400269,-803.234008789062,0.0,-0.811888694763184,-40.155647277832,0.836987853050232,-0.0405883155763149,682.578430175781,161.274459838867,0.689933061599731,375.816802978516,1787.2841796875,1.80654180049896,2590.51831054688,40.5351867675781,0.0409719422459602,80.6908340454102
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,495.203002929688,137.609756469727,311.248931884766,3.0,42.6258964538574,0.23662705719471,-162.722259521484,368.048950195312,20.2941055297852,-18.4556064605713,24.33909034729,0.0,0.260857045650482,9.23225212097168,205.397155761719,0.178123235702515,0.306577026844025,-242.880233764648,17.9255523681641,-0.362524479627609,-27.5469493865967,0.739142954349518,-0.0411167405545712,464.572021484375,174.766174316406,0.693422973155975,259.174865722656,549.352111816406,0.819966197013855,792.232299804688,36.328670501709,0.054224394261837,63.8756217956543
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,278.14501953125,37.3665428161621,72.0855407714844,2.0,18.0943431854248,0.372716456651688,-30.1772022247314,58.2162437438965,7.42565584182739,-6.28264951705933,6.41558837890625,2.0,0.15926468372345,5.24720001220703,112.946014404297,0.153498813509941,0.341396361589432,-91.2151489257812,4.59099769592285,-0.275711536407471,-18.9902572631836,0.84073531627655,-0.0574009157717228,217.889419555664,52.6903991699219,0.658603608608246,104.943397521973,175.967376708984,0.531887948513031,267.182525634766,19.3920841217041,0.0586154982447624,38.3823394775391
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,340.696411132812,49.7362442016602,85.5568466186523,1.0,17.8407573699951,0.489779651165009,-26.7755851745605,46.0596618652344,8.29924201965332,-7.62044906616211,5.4447546005249,0.0,0.0737467631697655,13.2856111526489,135.218200683594,0.155686259269714,0.367618501186371,-72.7949371337891,3.58530688285828,-0.197908014059067,-20.7177581787109,0.926253259181976,-0.0563254877924919,232.603881835938,27.1256885528564,0.632381498813629,97.3856735229492,125.222671508789,0.340443581342697,198.017608642578,14.8026857376099,0.0402441471815109,35.5204429626465
-InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,474.795684814453,128.674621582031,287.225982666016,8.0,41.075065612793,0.150420859456062,-336.168182373047,750.390625,28.9269332885742,-35.2031745910645,28.5966186523438,6.0,0.26377260684967,5.02063131332397,199.525375366211,0.0804756805300713,0.309387922286987,-521.268920898438,1.96009576320648,-0.808289706707001,-54.586727142334,0.73622739315033,-0.0846432372927666,445.378204345703,170.107894897461,0.690612077713013,245.852813720703,1163.5703125,1.80425477027893,1684.83923339844,44.3424758911133,0.0687583014369011,98.92919921875
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,233.457336425781,39.9939422607422,61.3348121643066,3.0,12.5531721115112,0.402633428573608,-29.7880268096924,45.6829948425293,8.86482810974121,-8.30149364471436,4.09180212020874,0.0,0.2665995657444,9.99882507324219,125.639984130859,0.48702672123909,0.394694894552231,-93.5783538818359,4.68679809570312,-0.293974071741104,-26.0789375305176,0.733400404453278,-0.0819263383746147,192.681793212891,84.8644485473633,0.605305075645447,67.0418167114258,143.512008666992,0.450839400291443,237.090347290039,12.8542957305908,0.0403814539313316,38.9332313537598
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,358.212738037109,86.5514602661133,70.1947326660156,1.0,10.853964805603,0.671462893486023,-38.4659423828125,31.1965427398682,7.74603509902954,-8.34027004241943,5.19861745834351,1.0,0.0952209755778313,25.3135547637939,218.61296081543,0.421717315912247,0.55217581987381,-97.157844543457,14.8335084915161,-0.245402708649635,-21.0659770965576,0.904779016971588,-0.0532087571918964,177.298889160156,37.6991119384766,0.447824150323868,-41.3140716552734,78.7966918945312,0.199025839567184,175.954528808594,13.130744934082,0.0331658311188221,34.1967239379883
-InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,762.849731445312,202.384262084961,407.196960449219,3.0,37.94189453125,0.287922322750092,-212.436965942383,427.422973632812,17.05810546875,-14.9991369247437,25.795166015625,1.0,0.0229355376213789,5.15584754943848,259.215484619141,0.11823546141386,0.33200541138649,-272.091094970703,3.50491809844971,-0.348496586084366,-19.2110233306885,0.977064490318298,-0.0246056411415339,521.541320800781,17.9070777893066,0.667994558811188,262.325836181641,547.447021484375,0.701174795627594,819.5380859375,33.0386695861816,0.0423162095248699,52.2496910095215
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,394.634185791016,42.8993186950684,149.707229614258,3.0,29.3546886444092,0.301293849945068,-42.9398498535156,149.848663330078,21.9833126068115,-6.93381786346436,5.6531662940979,0.0,0.100794069468975,0.463347345590591,97.7495727539062,0.362270295619965,0.222730323672295,-97.841926574707,2.32415413856506,-0.222940757870674,-15.7992658615112,0.899205923080444,-0.0359999090433121,341.120056152344,44.2354583740234,0.777269661426544,243.370483398438,341.442321777344,0.778003990650177,439.284240722656,12.881196975708,0.0293508507311344,28.6804637908936
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,311.570068359375,32.9115943908691,72.101921081543,2.0,19.3295516967773,0.395191729068756,-20.1832885742188,44.2170639038086,10.5904493331909,-3.63228797912598,3.87878060340881,0.0,0.0385358035564423,4.93508768081665,101.560844421387,0.213298976421356,0.313403397798538,-62.2829742431641,0.965947031974792,-0.192197054624557,-11.2087621688843,0.96146422624588,-0.0345887653529644,222.497055053711,12.4878311157227,0.686596632003784,120.93620300293,136.448043823242,0.421060681343079,198.731002807617,11.9694061279297,0.0369360111653805,23.1781692504883
-InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,405.060638427734,98.8742294311523,246.015197753906,3.0,45.4006881713867,0.192374989390373,-201.287780761719,500.836822509766,26.1133117675781,-23.9449939727783,19.3190383911133,1.0,0.310268461704254,3.11185693740845,168.36164855957,0.133995652198792,0.286683857440948,-342.750030517578,4.05806493759155,-0.583629906177521,-40.7732009887695,0.689731538295746,-0.0694280341267586,418.911224365234,182.212249755859,0.713316142559052,250.549575805664,852.817932128906,1.45216631889343,1195.56787109375,32.8961868286133,0.0560151673853397,73.6693878173828
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,174.930328369141,44.4430999755859,58.4199714660645,0.0,16.164758682251,0.429665774106979,-37.2781639099121,49.0017395019531,6.559241771698,-10.4234218597412,6.77705907821655,2.0,0.454574584960938,15.0752372741699,138.571716308594,0.259644895792007,0.432060778141022,-116.231750488281,10.0288095474243,-0.362405717372894,-32.4997901916504,0.545425415039062,-0.101332977414131,182.151016235352,145.792404174805,0.567939221858978,43.5792961120605,152.785369873047,0.476378351449966,269.017120361328,21.1305847167969,0.0658842772245407,53.6303749084473
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,400.699859619141,83.4974975585938,153.007781982422,4.0,34.8551025390625,0.201304972171783,-124.851287841797,228.78791809082,12.6648979187012,-14.1827335357666,14.9881649017334,4.0,0.176053941249847,2.69765901565552,171.693176269531,0.0829052925109863,0.353047072887421,-256.727630615234,1.4708958864212,-0.527900636196136,-29.1634922027588,0.823946058750153,-0.0599679388105869,314.624908447266,85.6182174682617,0.646952927112579,142.931732177734,470.449127197266,0.967369198799133,727.1767578125,30.819673538208,0.0633734911680222,59.9831657409668
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,137.836196899414,32.9823913574219,65.1066207885742,3.0,9.55796527862549,0.363919317722321,-29.5344104766846,58.3003692626953,7.38203477859497,-9.42931461334229,9.7023229598999,2.0,0.559898257255554,8.88195610046387,105.310569763184,0.307224780321121,0.336249619722366,-94.3013916015625,12.656964302063,-0.301098048686981,-30.1071701049805,0.440101772546768,-0.0961301848292351,207.881088256836,175.355453491211,0.663750410079956,102.570510864258,186.149169921875,0.594361841678619,280.450561523438,30.9788684844971,0.0989134535193443,61.0860404968262
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,340.584564208984,23.616039276123,92.3818054199219,1.0,18.4699306488037,0.387785345315933,-9.92177963256836,38.8122634887695,12.55006980896,-2.58139753341675,3.05802392959595,0.0,0.0,1.30201923847198,69.3397216796875,0.107013434171677,0.2035903185606,-29.1316184997559,2.22294759750366,-0.0855341702699661,-7.57931470870972,1.0,-0.0222538411617279,271.244842529297,0.0,0.796409666538239,201.905120849609,113.957786560059,0.334594696760178,143.089401245117,8.97875022888184,0.0263627637177706,16.5580654144287
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,687.635559082031,285.257720947266,187.5849609375,0.0,41.5411376953125,0.124397866427898,-299.035491943359,196.64518737793,11.9388628005981,-28.6592998504639,12.4374027252197,0.0,0.0,8.90415668487549,414.838500976562,0.265073329210281,0.603282511234283,-434.874938964844,0.0,-0.632420659065247,-41.678035736084,1.0,-0.0606106445193291,272.797058105469,0.0,0.396717488765717,-142.041442871094,285.972991943359,0.415878683328629,720.847900390625,18.0872001647949,0.02630346827209,59.7652359008789
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,140.554000854492,67.8198089599609,69.2065658569336,5.0,15.1219654083252,0.237448588013649,-95.5288314819336,97.4821701049805,8.04203510284424,-17.6856918334961,11.650782585144,3.0,0.620299577713013,6.55263566970825,183.212249755859,0.195751592516899,0.494939833879471,-258.066925048828,5.97143983840942,-0.697156488895416,-47.7771224975586,0.37970045208931,-0.129067793488503,186.95849609375,229.616744995117,0.505060195922852,3.7462592124939,263.343811035156,0.711411714553833,521.410705566406,31.4740772247314,0.0850258320569992,79.2511978149414
-InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,304.575286865234,84.0716171264648,108.561180114746,2.0,32.3803443908691,0.277091830968857,-109.115013122559,140.899551391602,10.6616563796997,-15.1461124420166,10.166974067688,1.0,0.306047827005386,7.45724153518677,191.55094909668,0.167824178934097,0.436434596776962,-248.610458374023,6.39312219619751,-0.566440463066101,-34.5092926025391,0.693952143192291,-0.0786268636584282,247.348587036133,134.324249267578,0.563565373420715,55.7976379394531,321.029174804688,0.731441140174866,569.6396484375,23.1646957397461,0.0527790412306786,57.6739883422852
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,1.0,14.4047584533691,,,,8.47524166107178,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,183.927917480469,31.4703426361084,41.2512283325195,3.0,11.7579650878906,0.404590845108032,-26.0168762207031,34.102840423584,7.08403491973877,-7.16521549224854,3.48431897163391,2.0,0.317950278520584,13.6308660507202,116.699729919434,0.281978189945221,0.432751148939133,-96.4769439697266,0.319242000579834,-0.357760101556778,-26.5703716278076,0.682049751281738,-0.0985294356942177,152.969650268555,85.7414474487305,0.56724888086319,36.2699165344238,126.46167755127,0.468950837850571,222.938629150391,12.9207067489624,0.0479131415486336,39.4910774230957
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,593.223205566406,80.3302841186523,326.610595703125,4.0,35.5742721557617,0.24514028429985,-86.2216873168945,350.564117431641,34.0557250976562,-9.07468128204346,10.6881704330444,0.0,0.0700652450323105,5.01258563995361,125.925491333008,0.25693279504776,0.197400376200676,-135.160827636719,0.622775793075562,-0.211877673864365,-14.2254409790039,0.929934740066528,-0.0222997553646564,511.993682861328,44.6959609985352,0.802599608898163,386.068206787109,549.543151855469,0.86146205663681,684.703979492188,16.7547397613525,0.0262646768242121,30.9801807403564
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,463.470336914062,89.7128448486328,211.51448059082,2.0,39.1126861572266,0.222817689180374,-139.725463867188,329.428375244141,20.0033111572266,-16.5097770690918,15.1232242584229,2.0,0.155548423528671,3.42027568817139,163.458480834961,0.0797325149178505,0.297824412584305,-254.582397460938,1.57158720493317,-0.463853865861893,-30.0811214447021,0.844451546669006,-0.0548083670437336,385.383331298828,85.3714828491211,0.702175617218018,221.924850463867,600.224670410156,1.09362053871155,854.807067871094,27.5547962188721,0.0502053536474705,57.6359176635742
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,331.950622558594,13.3356990814209,111.834434509277,1.0,17.603515625,0.77616161108017,-6.49910640716553,54.502124786377,15.0344839096069,-3.1271071434021,3.90654015541077,0.0,0.0617401488125324,16.9539222717285,37.6934089660645,0.123332180082798,0.106540583074093,-18.3697528839111,0.0,-0.051922183483839,-8.83878135681152,0.938259840011597,-0.0249828547239304,316.100494384766,21.8432884216309,0.893459439277649,278.407104492188,154.050491333008,0.435424357652664,172.42024230957,11.0418529510498,0.0312098432332277,19.8806343078613
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,264.656036376953,14.1242589950562,55.9185638427734,0.0,12.3743438720703,0.368415772914886,-3.83273816108704,15.173978805542,8.74565601348877,-1.10099291801453,1.96849429607391,0.0,0.0,9.1530818939209,53.3683624267578,0.196872562170029,0.201651781797409,-14.4819602966309,6.17570829391479,-0.0547199286520481,-4.16008949279785,1.0,-0.0157188531011343,211.287689208984,0.0,0.798348248004913,157.919326782227,57.3347129821777,0.216638594865799,71.8166732788086,7.43793439865112,0.028104156255722,11.5980243682861
-InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,465.570678710938,170.232971191406,292.370941162109,5.0,64.4416198730469,0.155744194984436,-428.289733886719,735.577087402344,32.564380645752,-33.8522567749023,21.7545413970947,3.0,0.315488129854202,3.55276966094971,250.28742980957,0.103899396955967,0.367988616228104,-629.699035644531,0.431309461593628,-0.925823867321014,-49.7717590332031,0.684511840343475,-0.0731776356697083,429.862487792969,214.579223632812,0.632011413574219,179.575057983398,1081.49255371094,1.59007966518402,1711.19152832031,31.984920501709,0.0470262803137302,81.7566833496094
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,255.324691772461,42.2608184814453,86.8345260620117,4.0,21.8407230377197,0.315409749746323,-52.7687530517578,108.425476074219,14.9632768630981,-10.5236682891846,5.93593645095825,2.0,0.289379835128784,8.81184387207031,117.620391845703,0.189249560236931,0.327361315488815,-146.866104125977,0.428518325090408,-0.408757984638214,-29.289493560791,0.710620164871216,-0.0815185755491257,241.678009033203,103.973709106445,0.672638714313507,124.0576171875,301.769989013672,0.839886844158173,448.636108398438,16.5209102630615,0.0459810271859169,45.8104019165039
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,430.125854492188,45.6067581176758,165.129684448242,0.0,30.2991027832031,0.331758260726929,-47.5639381408691,172.216094970703,19.1368980407715,-6.8390941619873,8.84179878234863,0.0,0.0630298927426338,5.02638864517212,99.3480606079102,0.101118057966232,0.216416105628014,-103.611511230469,0.629645228385925,-0.225703448057175,-14.8980274200439,0.936970114707947,-0.0324533060193062,359.712341308594,28.9345264434814,0.783583879470825,260.3642578125,375.149139404297,0.817210853099823,478.760620117188,19.2606449127197,0.0419566668570042,34.1586723327637
-InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,510.707641601562,139.078887939453,121.74340057373,0.0,36.8651351928711,0.164554670453072,-107.079963684082,93.7329788208008,11.0948629379272,-10.5807161331177,7.8141655921936,0.0,0.0,7.03418159484863,272.325836181641,0.17430254817009,0.533232390880585,-209.669784545898,1.77603185176849,-0.410547584295273,-20.7177543640137,1.0,-0.040566761046648,238.381790161133,0.0,0.466767638921738,-33.9440498352051,183.535507202148,0.35937488079071,393.205291748047,15.3006639480591,0.0299597308039665,36.0184173583984
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,402.665649414062,138.941635131836,283.589569091797,8.0,32.9958953857422,0.148254826664925,-368.588623046875,752.315063476562,20.2941055297852,-41.0804862976074,25.0305767059326,5.0,0.380537271499634,2.27150559425354,213.748474121094,0.0891048386693001,0.328831672668457,-567.038513183594,0.0504400841891766,-0.872334718704224,-63.1984176635742,0.619462728500366,-0.0972247421741486,436.275512695312,247.358367919922,0.671168327331543,222.527053833008,1157.36499023438,1.7804958820343,1724.40356445312,38.5071563720703,0.0592395924031734,101.705574035645
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,214.095748901367,6.78118228912354,51.8336524963379,2.0,11.0543441772461,0.515679061412811,-3.53511023521423,27.0214920043945,8.74565601348877,-1.77693867683411,3.08726787567139,1.0,0.115690551698208,8.44452953338623,28.0092620849609,0.263350993394852,0.115690551698208,-14.6015577316284,6.19871854782104,-0.0603108443319798,-7.33953714370728,0.884309470653534,-0.0303155109286308,214.095748901367,28.0092620849609,0.884309470653534,186.086486816406,111.610626220703,0.461000919342041,126.212188720703,12.7517719268799,0.052670419216156,20.09130859375
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,317.009704589844,99.0625381469727,157.678588867188,6.0,34.1031036376953,0.153296291828156,-210.580780029297,335.183013916016,19.1368980407715,-21.0518474578857,18.8133335113525,4.0,0.374359518289566,5.22574806213379,195.506729125977,0.129555895924568,0.385846018791199,-415.595672607422,1.63789188861847,-0.820206642150879,-41.5472717285156,0.625640511512756,-0.0819964036345482,311.189544677734,189.686569213867,0.614153981208801,115.682807922363,661.506713867188,1.30552911758423,1077.10241699219,37.1294097900391,0.0732774510979652,78.6766815185547
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,582.710876464844,221.203170776367,146.075317382812,0.0,33.6535491943359,0.305923640727997,-222.595687866211,146.994903564453,11.6644487380981,-23.9109783172607,10.5128231048584,0.0,0.0384865365922451,7.13542079925537,365.000610351562,0.125786408782005,0.602276384830475,-367.298370361328,0.78325092792511,-0.606067836284637,-39.454776763916,0.961513459682465,-0.0651031211018562,241.034439086914,23.3241901397705,0.397723585367203,-123.966178894043,242.551803588867,0.400227338075638,609.850158691406,17.3468894958496,0.0286235734820366,56.8016662597656
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,340.859191894531,54.9148750305176,125.49494934082,3.0,24.1323089599609,0.323197364807129,-56.8306503295898,129.873001098633,15.8296909332275,-10.4095287322998,7.52419519424438,2.0,0.197500258684158,9.25031566619873,129.288497924805,0.225514903664589,0.304389595985413,-133.798889160156,0.758858919143677,-0.315008610486984,-24.5076103210449,0.802499711513519,-0.0576993450522423,295.458282470703,83.8876037597656,0.695610404014587,166.169784545898,305.765716552734,0.719877660274506,439.564605712891,17.7145442962646,0.0417061299085617,42.2221527099609
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,267.641448974609,37.8833465576172,103.623954772949,3.0,29.8794803619385,0.279419660568237,-44.9451370239258,122.940368652344,18.8825187683105,-10.382098197937,5.95741271972656,2.0,0.288517981767654,8.18832302093506,100.706825256348,0.218680948019028,0.267713010311127,-119.479461669922,0.825266480445862,-0.317617058753967,-27.5991497039795,0.711482048034668,-0.0733679309487343,275.467742919922,108.533126831055,0.732286989688873,174.76091003418,326.817321777344,0.868791699409485,446.296813964844,15.8368301391602,0.0420996844768524,43.4359817504883
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,252.666091918945,45.6207160949707,83.8883743286133,1.0,22.7783432006836,0.354353904724121,-35.7489128112793,65.7358856201172,11.6196556091309,-7.89542293548584,7.01288557052612,0.0,0.297903448343277,7.11457538604736,126.768676757812,0.340491086244583,0.352258801460266,-99.3373870849609,12.1642713546753,-0.276034027338028,-21.9394264221191,0.702096581459045,-0.0609642378985882,233.105026245117,107.207618713379,0.647741198539734,106.336349487305,182.663772583008,0.507577419281006,282.001159667969,19.4870738983154,0.054149754345417,41.4265022277832
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,461.722198486328,107.272644042969,186.518997192383,2.0,35.2103080749512,0.321722656488419,-116.096923828125,201.862106323242,15.5316905975342,-13.8734750747681,11.6726655960083,1.0,0.148154124617577,13.2120304107666,197.910705566406,0.202459469437599,0.365131705999374,-214.190887451172,4.87295389175415,-0.395167529582977,-25.5956134796143,0.851845860481262,-0.0472221560776234,344.114807128906,80.3033142089844,0.634868264198303,146.204116821289,372.421783447266,0.68709272146225,586.612670898438,21.535270690918,0.0397311002016068,47.1308822631836
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,412.726593017578,83.1364364624023,157.290756225586,6.0,35.9554824829102,0.154014647006989,-146.217956542969,276.638427734375,23.6245193481445,-14.3086519241333,7.85060262680054,4.0,0.15827414393425,0.571549355983734,169.550704956055,0.0970291495323181,0.345786333084106,-298.200866699219,0.0366172306239605,-0.608158946037292,-29.181453704834,0.841725885868073,-0.0595134496688843,320.783050537109,77.6071548461914,0.654213666915894,151.232345581055,564.183959960938,1.1506119966507,862.384826660156,16.0107326507568,0.0326527245342731,45.1921844482422
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,424.626800537109,93.2197875976562,109.611755371094,3.0,32.7455177307129,0.20823435485363,-127.346153259277,149.738967895508,15.9944839477539,-11.4612588882446,9.77741527557373,3.0,0.0571563951671124,0.441576570272446,206.985717773438,0.104883171617985,0.459592163562775,-282.760070800781,2.37359595298767,-0.627841949462891,-25.4486389160156,0.942843616008759,-0.0565062910318375,243.382522583008,25.7414245605469,0.540407836437225,36.3968086242676,332.481201171875,0.738242983818054,615.241271972656,21.7098236083984,0.0482046045362949,47.1584625244141
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,380.788360595703,126.309410095215,46.9263954162598,0.0,19.131965637207,0.167047291994095,-152.265472412109,56.5695762634277,11.0220346450806,-14.2794818878174,4.68888330459595,0.0,0.0851185470819473,2.90196347236633,303.470794677734,0.143301486968994,0.729118406772614,-365.832763671875,0.253234624862671,-0.878949165344238,-34.3078575134277,0.914881467819214,-0.0824280008673668,112.745277404785,35.4277076721191,0.270881623029709,-190.725494384766,135.913970947266,0.326546669006348,501.746734619141,11.2655029296875,0.0270664785057306,45.5733604431152
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,1170.49389648438,892.908874511719,747.76416015625,11.0,108.576133728027,0.0760462805628777,-3394.02490234375,2842.31713867188,64.9298629760742,-99.8648681640625,49.8894004821777,3.0,0.0861853361129761,0.0,697.101684570312,0.077561654150486,0.54423326253891,-2649.74438476562,0.0467840880155563,-2.06867837905884,-77.9653625488281,0.913814663887024,-0.0608682334423065,583.785949707031,110.393730163574,0.455766707658768,-113.315742492676,2219.021484375,1.73240911960602,4868.76611328125,38.9490852355957,0.0304078869521618,116.914451599121
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,290.461120605469,56.1249389648438,28.2427234649658,0.0,16.8939647674561,0.3819200694561,-25.2236232757568,12.6928215026855,8.46603488922119,-8.33689212799072,1.43446946144104,0.0,0.0,21.4370918273926,193.227020263672,0.173232227563858,0.665242314338684,-86.8399276733398,0.0,-0.298972636461258,-28.7022666931152,1.0,-0.0988162085413933,97.2340927124023,0.0,0.334757685661316,-95.9929351806641,43.6988639831543,0.150446519255638,130.538787841797,4.93859386444092,0.0170025993138552,33.6408615112305
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,346.170227050781,34.9835052490234,84.8503189086914,2.0,18.3783435821533,0.254487782716751,-20.1789722442627,48.9428443908691,11.9816560745239,-4.53745222091675,3.46286296844482,0.0,0.0,0.854462385177612,101.05867767334,0.170945376157761,0.291933476924896,-58.2920532226562,0.542976200580597,-0.168391302227974,-13.1075754165649,1.0,-0.0378645360469818,245.111541748047,0.0,0.708066523075104,144.052856445312,141.383743286133,0.408422619104385,199.675796508789,10.0033531188965,0.0288972090929747,23.1109275817871
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,301.718414306641,54.7499504089355,61.3557662963867,2.0,20.1315517425537,0.317841172218323,-52.086669921875,58.371150970459,7.58844900131226,-8.05662155151367,5.82923984527588,2.0,0.114527620375156,6.19711112976074,160.678192138672,0.152903541922569,0.471552580595016,-152.862091064453,0.855932593345642,-0.448614180088043,-23.6442832946777,0.885472357273102,-0.0693903937935829,180.064697265625,39.024471282959,0.528447449207306,19.3865146636963,171.305557250977,0.502741396427155,324.167663574219,17.1074447631836,0.0502063147723675,40.7517280578613
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,254.824783325195,39.6291999816895,57.5866889953613,0.0,6.07737922668457,0.752966582775116,-11.3329610824585,16.468355178833,4.48262119293213,-5.36963033676147,4.02236890792847,0.0,0.182715907692909,42.8963813781738,127.100326538086,0.329684108495712,0.407641172409058,-36.3475189208984,9.80947208404541,-0.116575188934803,-17.2216892242432,0.817284107208252,-0.0552340820431709,184.694290161133,56.9698371887207,0.592358827590942,57.5939674377441,52.8179550170898,0.169399827718735,89.1654739379883,12.9007005691528,0.0413756333291531,30.1223907470703
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,282.465637207031,36.7786750793457,76.3458709716797,2.0,18.4631366729736,0.437356561422348,-23.5434627532959,48.8719673156738,12.7768630981445,-5.44751310348511,3.66286969184875,0.0,0.160178110003471,18.9945125579834,109.349716186523,0.322690218687057,0.325116664171219,-69.9990081787109,1.88756012916565,-0.208119839429855,-16.1964511871338,0.839821875095367,-0.0481550022959709,226.990219116211,53.8742980957031,0.674883306026459,117.640495300293,145.305267333984,0.432019084692001,215.304290771484,10.8903799057007,0.0323790870606899,27.0868301391602
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,838.876281738281,493.725799560547,412.16552734375,3.0,66.5182418823242,0.121905036270618,-1256.22326660156,1048.70336914062,34.9157600402832,-58.7650604248047,25.7666893005371,0.0,0.11862675100565,1.72197163105011,518.737670898438,0.137503206729889,0.545016586780548,-1319.86279296875,0.618373572826385,-1.38672626018524,-61.7420654296875,0.881373226642609,-0.0648698806762695,433.045562744141,112.906951904297,0.454983413219452,-85.6920852661133,1101.830078125,1.15764808654785,2421.69287109375,27.0720138549805,0.0284434668719769,88.814079284668
-InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,608.411682128906,251.96533203125,143.602828979492,4.0,45.759895324707,0.133162572979927,-523.122802734375,298.143859863281,33.1041069030762,-43.8940353393555,8.96090316772461,0.0,0.0326427482068539,0.0682617425918579,400.61767578125,0.21916376054287,0.636970698833466,-831.750366210938,0.386347621679306,-1.32245934009552,-69.7902603149414,0.967357277870178,-0.11096452921629,228.324401855469,20.5303974151611,0.363029301166534,-172.293273925781,474.040252685547,0.753710508346558,1305.79064941406,14.247579574585,0.0226532462984324,84.037841796875
-InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,848.462829589844,186.754760742188,772.922607421875,6.0,85.6716537475586,0.11566773802042,-505.097839355469,2090.4501953125,63.2823486328125,-36.1987762451172,25.546480178833,0.0,0.133895710110664,0.807051002979279,190.637817382812,0.0968223810195923,0.194601610302925,-515.599975585938,0.109617605805397,-0.526320457458496,-36.9514274597168,0.866104304790497,-0.0377197340130806,788.993408203125,131.168426513672,0.805398404598236,598.355590820312,2133.91528320312,2.17828440666199,2649.51538085938,26.0776500701904,0.0266198627650738,63.0290794372559
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,431.894348144531,76.1766662597656,147.840438842773,2.0,34.4151000976562,0.275504916906357,-83.6250152587891,162.295867919922,13.9848976135254,-8.37779331207275,11.5951452255249,2.0,0.0874915048480034,5.44468784332275,160.946441650391,0.113046564161777,0.340048432350159,-176.683334350586,3.45363473892212,-0.373297423124313,-17.7006416320801,0.912508487701416,-0.0373980030417442,312.358032226562,41.4101181030273,0.659951567649841,151.411575317383,342.899505615234,0.724479794502258,519.582885742188,24.4982795715332,0.0517600849270821,42.1989212036133
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,371.894836425781,59.9732666015625,111.106330871582,2.0,22.3655166625977,0.438446432352066,-53.5353088378906,99.1793823242188,14.7364835739136,-9.83866024017334,5.81826877593994,1.0,0.100872971117496,13.2980766296387,144.996856689453,0.235442072153091,0.350557684898376,-129.431869506836,2.68235731124878,-0.312926322221756,-23.78684425354,0.899127006530762,-0.0575092546641827,268.620819091797,41.7228469848633,0.649442315101624,123.623970031738,239.78515625,0.579726576805115,369.217041015625,14.0667791366577,0.0340091325342655,37.8536224365234
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,460.414428710938,69.3913955688477,281.587249755859,3.0,60.7033767700195,0.239043235778809,-113.007453918457,458.579254150391,35.9406242370605,-16.4543533325195,14.5145235061646,2.0,0.222843289375305,2.32141876220703,117.129234313965,0.133360251784325,0.197708323597908,-190.750961303711,3.75560712814331,-0.321978151798248,-27.7741317749023,0.777156710624695,-0.0468813553452492,475.305267333984,132.020050048828,0.802291691303253,358.176025390625,774.059020996094,1.30657315254211,964.809997558594,24.4997940063477,0.0413544364273548,52.27392578125
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,481.082183837891,145.44140625,223.987930297852,5.0,46.6262741088867,0.171673163771629,-280.322845458984,431.712860107422,25.9757251739502,-23.1728420257568,15.9958009719849,3.0,0.208495125174522,2.81120753288269,239.288818359375,0.139542371034622,0.39369210600853,-461.203704833984,1.20681536197662,-0.758799612522125,-38.1253318786621,0.791504859924316,-0.0627260506153107,368.518188476562,126.724792480469,0.606307923793793,129.229370117188,710.279541015625,1.1685938835144,1171.48327636719,26.3172378540039,0.043298676609993,64.4425659179688
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,407.829071044922,73.8821105957031,115.277900695801,2.0,31.3215160369873,0.226301282644272,-72.4671630859375,113.070159912109,13.118483543396,-6.14615106582642,8.01712989807129,2.0,0.0623008981347084,3.0726215839386,169.873107910156,0.15037402510643,0.390579998493195,-166.61979675293,1.80966019630432,-0.38309982419014,-14.1315097808838,0.93769907951355,-0.0324918106198311,265.052185058594,27.0962371826172,0.609420001506805,95.1790618896484,259.976043701172,0.597748756408691,426.595855712891,18.4333477020264,0.0423827916383743,32.5648574829102
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,407.114807128906,59.3192253112793,143.311126708984,2.0,36.1751022338867,0.323779463768005,-55.4069290161133,133.859283447266,16.6248989105225,-7.67666864395142,8.17750644683838,1.0,0.0955914631485939,12.1585178375244,131.778091430664,0.132862970232964,0.292746007442474,-123.086898803711,2.9744713306427,-0.273438453674316,-17.0537757873535,0.904408514499664,-0.0378850884735584,318.36669921875,43.0300025939941,0.707253992557526,186.588607788086,297.369384765625,0.660608291625977,420.456268310547,18.166389465332,0.040356770157814,35.2201652526855
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,274.131561279297,15.2932271957397,74.9232482910156,1.0,13.1763439178467,0.874144494533539,-6.6589527130127,32.6229629516602,10.6616563796997,-3.20174932479858,3.25962543487549,0.0,0.0873251557350159,22.9279670715332,50.9162254333496,0.129341155290604,0.169517010450363,-22.1698627471924,3.45930123329163,-0.0738108232617378,-10.6596851348877,0.912674844264984,-0.0354896299540997,249.444351196289,26.2290344238281,0.830483019351959,198.528121948242,108.612663269043,0.361607581377029,130.782531738281,10.8523740768433,0.0361311547458172,21.5120601654053
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,272.233337402344,57.8105163574219,77.6196823120117,0.0,11.8495512008667,0.577779710292816,-26.6879596710205,35.8327674865723,7.65244913101196,-8.24523448944092,6.03151178359985,1.0,0.260252416133881,28.3675765991211,157.090209960938,0.53603196144104,0.426865786314011,-72.5199737548828,25.0206451416016,-0.197060629725456,-22.4050159454346,0.739747583866119,-0.0608818046748638,210.918212890625,95.7750854492188,0.573134243488312,53.8280143737793,97.3694305419922,0.26458477973938,169.889404296875,16.3896026611328,0.0445359461009502,38.794620513916
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,277.826965332031,37.8755073547363,51.9153480529785,1.0,8.23117160797119,0.540284216403961,-21.5935039520264,29.5978679656982,4.96882820129395,-6.12082433700562,4.93083095550537,1.0,0.0728321745991707,11.791298866272,126.398643493652,0.258305698633194,0.42181921005249,-72.062126159668,7.28665971755981,-0.240486666560173,-20.4264945983887,0.92716783285141,-0.0681675672531128,173.252578735352,21.8242511749268,0.57818078994751,46.8539428710938,98.7743911743164,0.329631209373474,170.836517333984,16.4552326202393,0.0549146197736263,36.8817291259766
-InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,495.888977050781,83.7201309204102,223.125823974609,3.0,33.4130668640137,0.298944383859634,-93.6255035400391,249.525009155273,23.7089328765869,-10.8371162414551,9.46633148193359,1.0,0.104791358113289,5.81478691101074,151.136627197266,0.211244091391563,0.272840917110443,-169.01838684082,1.30873835086823,-0.305122166872025,-19.563814163208,0.895208656787872,-0.035317774862051,402.800140380859,58.0477867126465,0.727159082889557,251.663528442383,450.457550048828,0.813193082809448,619.475952148438,17.0891914367676,0.0308504365384579,36.6530075073242
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,281.036956787109,67.5092468261719,57.4854049682617,1.0,19.1667575836182,0.365949690341949,-66.1888961791992,56.3611030578613,7.15524196624756,-10.2410802841187,6.28605365753174,2.0,0.205090448260307,10.3384571075439,190.949066162109,0.222205117344856,0.540097057819366,-187.214462280273,5.25972652435303,-0.529533803462982,-28.9667682647705,0.794909536838531,-0.0819321423768997,162.596755981445,72.5088729858398,0.459902912378311,-28.3523082733154,159.41667175293,0.450908094644547,346.631134033203,17.7800235748291,0.0502905771136284,46.7467918395996
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,473.761840820312,134.978057861328,159.926239013672,2.0,36.7091369628906,0.236823976039886,-163.920288085938,194.217895507812,13.0108633041382,-19.0210609436035,10.3257026672363,0.0,0.127592235803604,9.55692577362061,248.555068969727,0.161840945482254,0.457701236009598,-301.850677490234,0.427533090114594,-0.555842339992523,-35.026294708252,0.872407793998718,-0.0644991025328636,294.495849609375,69.2890777587891,0.542298793792725,45.9407768249512,357.642150878906,0.658579409122467,659.492797851562,19.0142440795898,0.0350137427449226,54.0405387878418
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,423.392242431641,127.625900268555,182.63298034668,4.0,35.8255157470703,0.219285652041435,-176.023712158203,251.890380859375,18.2744846343994,-21.276725769043,15.3930969238281,2.0,0.239882409572601,5.20554733276367,229.127227783203,0.149826481938362,0.411352932453156,-316.015991210938,0.150622010231018,-0.567344605922699,-38.1981811523438,0.760117590427399,-0.0685773268342018,327.881652832031,133.616638183594,0.588647067546844,98.7544097900391,452.219696044922,0.811871588230133,768.235656738281,27.6352806091309,0.0496137179434299,65.8334655761719
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,289.972564697266,31.2033748626709,94.030029296875,1.0,14.5099296569824,0.780284762382507,-15.5995607376099,47.0086059570312,10.9320697784424,-4.886559009552,4.71721076965332,1.0,0.180598378181458,23.3549251556396,88.174186706543,0.421008199453354,0.249161750078201,-44.0810852050781,14.3056344985962,-0.12456389516592,-13.8083896636963,0.819401621818542,-0.0390196107327938,265.709136962891,63.9107513427734,0.750838220119476,177.534942626953,132.836456298828,0.375367969274521,176.917541503906,13.3298473358154,0.0376673489809036,27.1382369995117
-InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,341.557983398438,102.282348632812,76.0571823120117,3.0,24.2667579650879,0.213544145226479,-138.596542358398,103.060432434082,12.0112419128418,-14.4697580337524,9.70806407928467,3.0,0.191200986504555,1.52645528316498,242.201522827148,0.173348411917686,0.573525965213776,-328.192474365234,1.43376398086548,-0.77714991569519,-34.2639541625977,0.808799028396606,-0.0811360105872154,180.101119995117,80.7446823120117,0.426474064588547,-62.1004028320312,244.044006347656,0.577888906002045,572.236450195312,22.9884052276611,0.0544358529150486,57.2523574829102
-InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,498.955261230469,178.772598266602,240.45849609375,4.0,51.9302749633789,0.184134274721146,-338.492767333984,455.290496826172,25.909725189209,-32.7199020385742,14.5013647079468,1.0,0.22938959300518,3.57636380195618,276.104949951172,0.137058079242706,0.426429718732834,-522.784423828125,0.465511530637741,-0.807413280010223,-50.5341835021973,0.770610392093658,-0.0780474096536636,371.375610351562,148.525299072266,0.573570311069489,95.2706604003906,703.172424316406,1.08601319789886,1225.95690917969,22.3966026306152,0.0345903858542442,72.9307861328125
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,549.688049316406,147.62272644043,229.098892211914,2.0,40.6022758483887,0.264067322015762,-168.954376220703,262.203948974609,18.3577251434326,-16.4733104705811,13.4527015686035,2.0,0.104416653513908,7.71520519256592,240.515426635742,0.108438834547997,0.39186155796051,-275.270172119141,1.76318359375,-0.448486000299454,-26.8392658233643,0.89558333158493,-0.0437280721962452,373.261108398438,64.088493347168,0.60813844203949,132.745666503906,427.19775390625,0.696015119552612,702.467895507812,21.9179153442383,0.0357099287211895,48.7571792602539
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,759.226684570312,193.668930053711,531.076232910156,6.0,67.6345825195312,0.150902643799782,-484.190826416016,1327.74133300781,41.3854179382324,-26.226354598999,26.9026546478271,4.0,0.108176693320274,3.18877172470093,227.492599487305,0.084744468331337,0.267223477363586,-568.753234863281,1.58976352214813,-0.668084263801575,-30.8067054748535,0.891823291778564,-0.0361870042979717,623.827026367188,92.0929412841797,0.732776522636414,396.334442138672,1559.62719726562,1.83201134204865,2128.38037109375,31.6011199951172,0.037120159715414,62.4078254699707
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,525.0419921875,105.600105285645,233.916366577148,3.0,34.4218940734863,0.255763560533524,-120.983039855957,267.991302490234,17.7181053161621,-13.4787244796753,11.8301000595093,3.0,0.0989194214344025,9.60439491271973,181.23161315918,0.164105772972107,0.311030894517899,-207.631896972656,3.36533975601196,-0.356339246034622,-23.1322765350342,0.90108060836792,-0.0396997667849064,401.448822021484,57.6384086608887,0.688969135284424,220.217208862305,459.928466796875,0.789332330226898,667.560363769531,20.3028964996338,0.0348439663648605,43.435173034668
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,323.468963623047,63.4926071166992,66.4396896362305,1.0,18.3647575378418,0.43228867650032,-44.4212379455566,46.4831008911133,7.15524196624756,-8.78297328948975,5.64523887634277,1.0,0.102624781429768,15.9913320541382,176.142684936523,0.180824369192123,0.488659143447876,-123.234436035156,1.22832345962524,-0.34187987446785,-24.365930557251,0.897375226020813,-0.0675965398550034,184.318542480469,36.9922523498535,0.511340856552124,8.17587184906006,128.954513549805,0.357748627662659,252.188949584961,15.661153793335,0.0434475392103195,40.0270843505859
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,354.571197509766,72.1327209472656,89.0044250488281,2.0,16.1783447265625,0.503872752189636,-42.6558647155762,52.6329879760742,11.3216562271118,-8.21442890167236,3.34404301643372,0.0,0.116705343127251,23.6052951812744,179.694381713867,0.246145218610764,0.447647988796234,-106.262718200684,0.828280091285706,-0.264717757701874,-20.4634799957275,0.883294641971588,-0.0509778670966625,221.724548339844,46.8477325439453,0.552352011203766,42.0301666259766,131.11735534668,0.326634734869003,237.380081176758,8.33055686950684,0.0207527745515108,28.7940368652344
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,336.115692138672,25.9692268371582,97.8037490844727,1.0,25.6083087921143,0.469850182533264,-16.6923484802246,62.8657188415527,13.5516910552979,-2.57803106307983,4.14759111404419,1.0,0.0446206033229828,7.37577676773071,73.8152542114258,0.193095520138741,0.209813386201859,-47.4465370178223,3.11831784248352,-0.134862616658211,-7.32782697677612,0.955379366874695,-0.0208287052810192,277.998596191406,15.698145866394,0.790186583995819,204.183334350586,178.690307617188,0.507911503314972,226.136840820312,11.7891645431519,0.0335096679627895,19.1169910430908
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,232.601226806641,32.6020278930664,68.8678894042969,4.0,11.9207582473755,0.288775503635406,-31.3659954071045,66.2569198608398,7.21924209594727,-8.31711673736572,9.1962776184082,4.0,0.269797414541245,16.4829616546631,102.347198486328,0.196890890598297,0.321297466754913,-98.4669418334961,8.46734428405762,-0.309116214513779,-26.1098384857178,0.730202555656433,-0.0819663405418396,216.196228027344,85.9421920776367,0.678702533245087,113.849029541016,207.999649047852,0.652971088886261,306.466583251953,28.8697776794434,0.0906305909156799,54.9796142578125
-InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,450.847442626953,95.0093078613281,108.254112243652,0.0,31.5851364135742,0.181901723146439,-66.1845703125,75.4110565185547,11.0948629379272,-7.75686168670654,6.35290622711182,0.0,0.0,8.14869785308838,210.734939575195,0.181909739971161,0.467419594526291,-146.800369262695,1.13272154331207,-0.325609862804413,-17.2050685882568,1.0,-0.0381616204977036,240.112518310547,0.0,0.532580375671387,29.3775806427002,167.26513671875,0.371001601219177,314.065490722656,14.0910329818726,0.0312545485794544,31.2961025238037
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,406.88232421875,195.393264770508,35.2185401916504,0.0,10.4799995422363,0.25,-73.2256393432617,13.1985101699829,1.67999994754791,-18.3064098358154,13.1985101699829,0.0,0.152717858552933,23.1472549438477,406.88232421875,1.0,0.84728217124939,-152.483337402344,73.3382568359375,-0.317527711391449,-38.1208343505859,0.84728217124939,-0.0793819278478622,73.3382568359375,73.3382568359375,0.152717858552933,-333.544067382812,27.4842662811279,0.0572325848042965,179.96760559082,27.4842662811279,0.0572325848042965,65.6051025390625
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,440.512451171875,149.553726196289,186.246429443359,6.0,29.6367225646973,0.162312388420105,-288.690093994141,359.519622802734,26.275276184082,-21.0024185180664,14.9687852859497,3.0,0.239817723631859,0.80312305688858,258.081451416016,0.232512667775154,0.445365279912949,-498.185913085938,0.555045068264008,-0.859708070755005,-36.2433967590332,0.76018226146698,-0.0625443980097771,321.401214599609,138.97021484375,0.554634690284729,63.3197402954102,620.414794921875,1.07063567638397,1118.60070800781,25.8312911987305,0.0445764698088169,62.0746879577637
-InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,658.511779785156,142.485595703125,296.990142822266,3.0,41.0354804992676,0.275143414735794,-145.362258911133,302.986114501953,21.8845195770264,-8.53573417663574,14.9650621414185,0.0,0.00666415318846703,1.21554636955261,214.933212280273,0.0844603478908539,0.324217230081558,-219.272521972656,0.889814913272858,-0.330762892961502,-12.8757762908936,0.993335843086243,-0.0194225367158651,447.996459960938,4.41786479949951,0.675782799720764,233.063232421875,457.041107177734,0.689426243305206,676.313659667969,22.5741329193115,0.0340520814061165,35.4499092102051
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,394.958984375,95.4696578979492,60.5229415893555,0.0,21.7287578582764,0.194819450378418,-62.0950927734375,39.3651542663574,9.0712423324585,-9.68575286865234,2.97844982147217,0.0,0.0,8.69408702850342,241.720443725586,0.202244848012924,0.612014055252075,-157.219100952148,0.680555105209351,-0.398064374923706,-24.5234394073486,1.0,-0.0620911046862602,153.238540649414,0.0,0.387985974550247,-88.4818954467773,99.6689605712891,0.252352684736252,256.888061523438,7.54116201400757,0.019093532115221,32.0646018981934
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,445.920806884766,121.904228210449,241.464096069336,3.0,40.3886528015137,0.224789306521416,-212.024185180664,419.970916748047,23.6173477172852,-22.3137817382812,17.860179901123,4.0,0.260251313447952,7.20196199417114,202.229827880859,0.1252251714468,0.335483908653259,-351.731964111328,4.54041910171509,-0.583496570587158,-37.0168647766113,0.739748656749725,-0.0614081621170044,400.570556640625,156.879608154297,0.664516091346741,198.340744018555,696.699768066406,1.15577185153961,1048.43176269531,29.6286792755127,0.0491517223417759,66.6455459594727
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,292.723937988281,41.8388748168945,73.566780090332,1.0,11.595965385437,0.684822261333466,-22.64524269104,39.8179359436035,7.80203485488892,-10.3310308456421,4.96394538879395,0.0,0.138322576880455,32.1798858642578,123.159088134766,0.18534879386425,0.36253747344017,-66.6597137451172,4.80307102203369,-0.196223005652428,-30.4109573364258,0.861677408218384,-0.089519277215004,216.554992675781,46.9901275634766,0.637462496757507,93.3959045410156,117.210136413574,0.34502586722374,183.869857788086,14.6121282577515,0.0430130176246166,45.0230865478516
-InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,,,,27.0,196.496963500977,,,,132.105041503906,,,6.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,324.134490966797,101.334762573242,13.3370780944824,0.0,15.0867929458618,0.225695297122002,-62.2743682861328,8.19618129730225,3.19320702552795,-12.4742851257324,1.82078647613525,0.0,0.042812891304493,15.020359992981,299.247161865234,0.500237584114075,0.883693516254425,-183.899658203125,0.283172369003296,-0.543065905570984,-36.8372573852539,0.957187116146088,-0.108782470226288,39.3851318359375,14.4978284835815,0.116306483745575,-259.862030029297,24.2037792205811,0.0714751034975052,208.103439331055,5.3768835067749,0.0158782359212637,42.2141418457031
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,290.263031005859,30.4404850006104,65.1298522949219,0.0,15.7451372146606,0.455862015485764,-14.4602813720703,30.9389305114746,11.3928632736206,-3.94276571273804,2.46967196464539,0.0,0.061076570302248,8.60735321044922,98.4668426513672,0.215010657906532,0.318513929843903,-46.775146484375,3.86287760734558,-0.151305109262466,-12.753794670105,0.938923418521881,-0.0412551201879978,210.677688598633,18.8814868927002,0.681486070156097,112.21085357666,100.079177856445,0.323729395866394,146.85432434082,7.98872900009155,0.0258414056152105,20.7425231933594
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,609.25439453125,110.350563049316,264.94287109375,3.0,44.271068572998,0.22601293027401,-134.424026489258,322.741302490234,25.6889324188232,-10.353364944458,12.5643491744995,0.0,0.00548075651749969,0.758855819702148,180.131256103516,0.0705091059207916,0.294038087129593,-219.427673339844,0.636398434638977,-0.358183801174164,-16.9003639221191,0.994519233703613,-0.0275873858481646,432.480712890625,3.357577085495,0.705961883068085,252.349456787109,526.828247070312,0.859970569610596,746.255920410156,20.5094738006592,0.0334787368774414,37.409839630127
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,252.666091918945,45.6207160949707,83.8883743286133,1.0,22.7783432006836,0.354353904724121,-35.7489128112793,65.7358856201172,11.6196556091309,-7.89542293548584,7.01288557052612,0.0,0.297903448343277,7.11457538604736,126.768676757812,0.340491086244583,0.352258801460266,-99.3373870849609,12.1642713546753,-0.276034027338028,-21.9394264221191,0.702096581459045,-0.0609642378985882,233.105026245117,107.207618713379,0.647741198539734,106.336349487305,182.663772583008,0.507577419281006,282.001159667969,19.4870738983154,0.054149754345417,41.4265022277832
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,332.033264160156,124.885986328125,26.0137252807617,0.0,22.9287929534912,0.362385421991348,-122.743034362793,25.5673484802246,3.19320702552795,-18.1716289520264,4.30238103866577,1.0,0.145253390073776,10.1861610412598,321.491516113281,0.221260190010071,0.827609181404114,-315.974945068359,6.26525259017944,-0.813408017158508,-46.778865814209,0.854746580123901,-0.120421901345253,66.9666137695312,56.424861907959,0.172390818595886,-254.524887084961,65.817512512207,0.16943271458149,381.792449951172,11.0755338668823,0.0285115260630846,57.8543968200684
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,547.587890625,144.19059753418,155.661880493164,0.0,43.2015151977539,0.0818469971418381,-107.756484985352,116.329208374023,13.118483543396,-6.48144578933716,9.68504333496094,0.0,0.0,1.12740218639374,263.319549560547,0.0842571407556534,0.480871766805649,-196.783920288086,1.52656733989716,-0.359364986419678,-11.8363580703735,1.0,-0.0216154493391514,284.268310546875,0.0,0.519128203392029,20.9487609863281,212.439346313477,0.38795480132103,409.223266601562,17.6867370605469,0.0322993583977222,29.5230960845947
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,547.145446777344,104.295211791992,195.072937011719,1.0,27.3635158538818,0.214725717902184,-66.8167877197266,124.973587036133,19.2964839935303,-9.11989784240723,9.36040019989014,0.0,0.0,0.0379451662302017,190.616973876953,0.124115839600563,0.348384469747543,-122.118873596191,14.9885787963867,-0.223192691802979,-16.6681423187256,1.0,-0.030463820323348,356.528472900391,0.0,0.651615560054779,165.911514282227,228.410171508789,0.417457848787308,350.529052734375,17.1076984405518,0.0312671847641468,33.7758407592773
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,303.230865478516,27.8744029998779,85.0885238647461,1.0,20.2231369018555,0.413690388202667,-23.3844337463379,71.3825836181641,11.0948629379272,-4.34967565536499,6.16007709503174,1.0,0.0977945327758789,5.34877014160156,82.9349517822266,0.148024991154671,0.246757090091705,-69.5759124755859,3.56278228759766,-0.207009822130203,-12.9416275024414,0.902205467224121,-0.0385053381323814,253.164627075195,32.8687019348145,0.753242909908295,170.229675292969,212.385238647461,0.631911635398865,281.961151123047,18.3281307220459,0.0545318499207497,31.2697582244873
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,690.140380859375,138.525741577148,337.768005371094,1.0,41.4586181640625,0.200716927647591,-114.549873352051,279.307495117188,30.0413818359375,-10.9776067733765,9.87648105621338,0.0,0.0,1.61977887153625,200.721115112305,0.0543557703495026,0.290840983390808,-165.980545043945,1.0930370092392,-0.240502581000328,-15.9063386917114,1.0,-0.0230479743331671,489.419250488281,0.0,0.709159016609192,288.698150634766,404.711151123047,0.586418569087982,570.691711425781,14.3108291625977,0.0207361131906509,30.2171669006348
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,580.141479492188,284.504791259766,275.913757324219,9.0,55.9626884460449,0.11506275087595,-704.788391113281,683.50634765625,32.0613136291504,-47.286205291748,28.376371383667,3.0,0.225042894482613,3.0769681930542,380.043518066406,0.120577126741409,0.507664799690247,-941.461364746094,0.0727304071187973,-1.25761079788208,-63.1652488708496,0.774957120418549,-0.0843765884637833,368.567565917969,168.469604492188,0.492335170507431,-11.4759511947632,913.032653808594,1.21963548660278,1854.49401855469,37.9053611755371,0.0506342500448227,101.070610046387
-InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,703.517150878906,279.986145019531,440.622772216797,8.0,58.1574096679688,0.141917109489441,-747.681762695312,1176.64965820312,40.1185874938965,-37.5421752929688,28.5577697753906,1.0,0.171247437596321,2.39669132232666,329.827392578125,0.111287288367748,0.388541042804718,-880.779052734375,0.2729871571064,-1.03756940364838,-44.2251815795898,0.82875257730484,-0.0520978532731533,519.059448242188,145.369705200195,0.611458957195282,189.232070922852,1386.10888671875,1.6328547000885,2266.88793945312,33.641429901123,0.039630051702261,77.8666152954102
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,376.561370849609,40.4470252990723,101.351440429688,0.0,20.5987224578857,0.265893131494522,-19.3273277282715,48.4300765991211,13.2812767028809,-4.52926635742188,3.10498690605164,0.0,0.0,10.8284378051758,107.411514282227,0.208365708589554,0.285243034362793,-51.3258361816406,0.668387711048126,-0.136301383376122,-12.0279626846313,1.0,-0.0319415740668774,269.149871826172,0.0,0.714756965637207,161.738357543945,128.611373901367,0.341541588306427,179.937210083008,8.24563312530518,0.0218971818685532,20.2735958099365
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,415.9228515625,131.486068725586,53.7495727539062,0.0,26.0223789215088,0.354042232036591,-127.949371337891,52.3038177490234,7.29562091827393,-17.8954734802246,4.26272106170654,0.0,0.0336143039166927,5.12202215194702,305.50439453125,0.135009005665779,0.709831357002258,-297.286956787109,0.632631838321686,-0.690738379955292,-41.5796585083008,0.966385722160339,-0.0966092273592949,124.885704040527,14.4672632217407,0.290168613195419,-180.618698120117,121.52653503418,0.282363682985306,418.813507080078,9.90431880950928,0.0230124220252037,51.4839744567871
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,637.529235839844,286.689392089844,176.066589355469,4.0,50.9798965454102,0.148298472166061,-544.408020019531,334.341125488281,38.324104309082,-42.1389579772949,12.0830783843994,0.0,0.0628176778554916,0.836227655410767,421.439880371094,0.239105775952339,0.619526088237762,-800.2919921875,2.10750961303711,-1.17644727230072,-61.9452171325684,0.937182307243347,-0.0910608619451523,258.821838378906,42.7324600219727,0.380473911762238,-162.618026733398,491.488983154297,0.722499847412109,1291.78100585938,17.7623977661133,0.0261111222207546,79.7076110839844
-InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,291.186279296875,39.6644325256348,89.2944030761719,4.0,23.1367225646973,0.296838998794556,-46.7108726501465,105.157669067383,15.6252765655518,-8.68682384490967,7.24816370010376,3.0,0.189140990376472,11.7336492538452,110.452537536621,0.185866251587868,0.307574391365051,-130.074584960938,3.86503767967224,-0.362215399742126,-24.189977645874,0.810859024524689,-0.0673612132668495,248.655853271484,67.922119140625,0.692425608634949,138.203308105469,292.829895019531,0.815435945987701,422.904479980469,20.1837768554688,0.0562052540481091,44.3737525939941
-InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,444.027740478516,59.6538887023926,224.547439575195,2.0,53.7142028808594,0.307637065649033,-76.1065444946289,286.478057861328,31.5677967071533,-14.1046857833862,8.76644802093506,1.0,0.167091980576515,9.95267200469971,111.898872375488,0.164839565753937,0.209900110960007,-142.760803222656,3.00843572616577,-0.267790973186493,-26.4575958251953,0.832908034324646,-0.0496292039752007,421.206481933594,89.0776290893555,0.790099859237671,309.3076171875,537.376037597656,1.0080109834671,680.136840820312,16.4441184997559,0.0308459065854549,42.9017143249512
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,293.494750976562,29.6587619781494,81.6754837036133,2.0,21.1879291534424,0.377007991075516,-23.7893009185791,65.5119323730469,9.61207008361816,-4.71794986724854,5.97910308837891,2.0,0.120398513972759,7.97252988815308,88.887077331543,0.154730126261711,0.26639387011528,-71.2963485717773,3.17649531364441,-0.213674604892731,-14.1396589279175,0.87960147857666,-0.042376447468996,244.780792236328,40.1731147766113,0.733606100082397,155.893707275391,196.338745117188,0.588425695896149,267.635101318359,17.9193248748779,0.0537040792405605,32.0589828491211
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,203.961395263672,11.3952379226685,50.9114151000977,2.0,13.978343963623,0.5,-8.56848526000977,38.2821044921875,12.5776557922363,-4.28424263000488,3.02115654945374,0.0,0.182889580726624,11.4912214279175,45.6516189575195,0.0938867479562759,0.182889580726624,-34.327075958252,0.283450722694397,-0.13752119243145,-17.163537979126,0.817110419273376,-0.0687605962157249,203.961395263672,45.6516189575195,0.817110419273376,158.309768676758,153.365829467773,0.614414393901825,187.692901611328,12.1033611297607,0.0484885014593601,29.2668991088867
-InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,359.847290039062,90.4748458862305,144.240997314453,2.0,35.1005172729492,0.302912414073944,-103.99779510498,165.800170898438,15.6414842605591,-13.7397289276123,10.4307870864868,1.0,0.257242530584335,10.1707630157471,186.748306274414,0.190622225403786,0.385465443134308,-214.660888671875,5.39348411560059,-0.443079560995102,-28.3600482940674,0.742757439613342,-0.0585377141833305,297.726501464844,124.62752532959,0.614534556865692,110.978210449219,342.226623535156,0.706386804580688,556.887512207031,21.5300903320312,0.0444400645792484,49.8901405334473
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,328.255676269531,36.4852752685547,71.2665176391602,1.0,20.656343460083,0.254208505153656,-19.3875484466553,37.8696098327637,10.3636560440063,-3.23331522941589,3.66480255126953,0.0,0.0,0.801115274429321,111.148948669434,0.119887880980968,0.338604807853699,-59.0623397827148,1.89099407196045,-0.179927855730057,-9.84998989105225,1.0,-0.0300070662051439,217.106735229492,0.0,0.661395192146301,105.957778930664,115.366195678711,0.351452231407166,174.428527832031,11.164475440979,0.0340115241706371,21.0144653320312
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,326.882049560547,110.269058227539,100.739128112793,5.0,26.490758895874,0.211434304714203,-180.887100219727,165.254043579102,13.9892416000366,-19.7498512268066,11.803337097168,1.0,0.28839099407196,7.44848299026489,240.051284790039,0.209901332855225,0.522581934928894,-393.783874511719,1.41923952102661,-0.857251584529877,-42.99462890625,0.71160900592804,-0.0935975611209869,219.304992675781,132.474212646484,0.477418094873428,-20.7462844848633,359.751373291016,0.783164143562317,753.535217285156,25.6953868865967,0.0559378191828728,68.6900177001953
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,392.221221923828,25.4989261627197,133.651321411133,3.0,28.3915157318115,0.326152205467224,-19.6278610229492,102.878433227539,25.3984832763672,-1.05098533630371,5.43107128143311,0.0,0.0168326441198587,0.749266088008881,63.9172744750977,0.157511442899704,0.160219207406044,-49.2004776000977,0.0,-0.123329132795334,-2.63446855545044,0.983167350292206,-0.00660373084247112,335.019104003906,6.71515417098999,0.839780807495117,271.101837158203,257.881805419922,0.64642333984375,307.082275390625,13.6138782501221,0.0341254360973835,16.2483463287354
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,385.300445556641,121.227249145508,100.279235839844,4.0,29.2555503845215,0.233011990785599,-181.125228881836,149.826873779297,15.0844488143921,-16.6290912628174,8.71142196655273,2.0,0.181334882974625,4.99684524536133,257.576965332031,0.157428368926048,0.547285318374634,-384.844909667969,1.21792387962341,-0.81769722700119,-35.332576751709,0.818665146827698,-0.075072705745697,213.067794799805,85.3443069458008,0.452714681625366,-44.5091781616211,318.343872070312,0.676399528980255,703.188781738281,18.5095481872559,0.0393280684947968,53.8421249389648
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,498.808929443359,119.410095214844,195.38005065918,3.0,40.865894317627,0.202907934784889,-181.007965087891,296.167144775391,18.6121044158936,-13.7458534240723,14.3497219085693,1.0,0.110955186188221,1.66423320770264,212.828842163086,0.194654867053032,0.379332363605499,-322.616912841797,1.17535352706909,-0.575011551380157,-24.4997215270996,0.88904482126236,-0.0436667203903198,348.232788085938,62.2526969909668,0.620667636394501,135.403945922852,527.869201660156,0.940839946269989,850.486145019531,25.5760173797607,0.0455850437283516,50.075740814209
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,335.7783203125,53.2990379333496,66.5367736816406,0.0,20.4935512542725,0.445908278226852,-41.3916206359863,51.6719436645508,10.8244485855103,-6.20380306243896,3.99489331245422,0.0,0.0300277099013329,4.63512086868286,153.966430664062,0.201315388083458,0.44476717710495,-119.569137573242,0.493825614452362,-0.345402747392654,-17.9211006164551,0.969972312450409,-0.0517691858112812,192.206665039062,10.3947858810425,0.55523282289505,38.2402267456055,149.266204833984,0.431189507246017,268.835357666016,11.5401611328125,0.0333363898098469,29.4612617492676
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,287.754364013672,49.0794143676758,63.1332130432129,1.0,20.5465507507324,0.344434589147568,-29.3909130096436,37.8069458007812,10.4734487533569,-5.97509670257568,3.33386325836182,0.0,0.140984401106834,16.2666702270508,146.513793945312,0.205658629536629,0.437378704547882,-87.738899230957,1.55224478244781,-0.261921614408493,-17.8370933532715,0.859015583992004,-0.0532479882240295,188.467742919922,47.2271690368652,0.562621295452118,41.9539489746094,112.862770080566,0.336922377347946,200.601669311523,9.95237922668457,0.0297102313488722,27.7894725799561
-InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,912.556274414062,861.869567871094,591.399536132812,20.0,101.751029968262,0.0580011978745461,-4484.49365234375,3077.1796875,54.0569686889648,-153.724975585938,68.2411117553711,8.0,0.243016123771667,1.11208784580231,714.938232421875,0.0571013428270817,0.593055725097656,-3719.97827148438,0.0,-3.08579730987549,-127.51798248291,0.756983876228333,-0.105778746306896,490.577880859375,292.959838867188,0.406944274902344,-224.360336303711,2552.58276367188,2.11741924285889,6272.56103515625,56.6073837280273,0.0469569712877274,184.125366210938
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,205.370101928711,30.4544277191162,39.1535186767578,2.0,9.52717208862305,0.418331414461136,-20.6476669311523,26.545524597168,5.99282789230347,-6.05528831481934,5.43730545043945,2.0,0.22159107029438,15.9924993515015,115.430625915527,0.278585582971573,0.437513679265976,-78.2603073120117,9.90991687774658,-0.296627998352051,-22.9512004852295,0.778408944606781,-0.0869913399219513,148.402557373047,58.463077545166,0.562486350536346,32.9719314575195,100.614807128906,0.381357669830322,178.875122070312,20.6088771820068,0.0781132876873016,43.5600776672363
-InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,775.247009277344,219.184356689453,529.153198242188,9.0,93.5513381958008,0.0998104065656662,-771.492797851562,1862.53210449219,53.4906578063965,-29.8889560699463,24.4956932067871,3.0,0.103828087449074,2.21145486831665,253.373260498047,0.0746941119432449,0.292895019054413,-891.832092285156,0.0,-1.03094220161438,-34.5511054992676,0.896171927452087,-0.0399404726922512,611.691833496094,89.8180541992188,0.707104980945587,358.318542480469,2153.05419921875,2.4888927936554,3044.88647460938,28.3165912628174,0.0327334813773632,62.8676986694336
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,435.410247802734,117.362236022949,105.243370056152,1.0,25.160343170166,0.29363676905632,-119.224563598633,106.913398742676,14.8576555252075,-15.2676687240601,7.91938495635986,1.0,0.0771510973572731,3.87444591522217,248.748413085938,0.231196448206902,0.527220487594604,-252.695617675781,3.82444953918457,-0.535586535930634,-32.3597145080566,0.922848880290985,-0.068586178123951,223.062561035156,36.4007339477539,0.472779512405396,-25.6858501434326,226.602172851562,0.480281680822372,479.297790527344,16.7850799560547,0.0355758555233479,49.1447944641113
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,193.864791870117,57.3721046447754,61.6391792297363,4.0,12.9863786697388,0.356599539518356,-55.8017501831055,59.9520301818848,7.17562103271484,-12.6939182281494,8.69756698608398,1.0,0.43804070353508,13.3748598098755,166.305541992188,0.356762915849686,0.482072830200195,-161.753524780273,14.5519676208496,-0.468877822160721,-36.796085357666,0.561959266662598,-0.106661461293697,178.674575805664,151.115341186523,0.517927169799805,12.3690395355225,173.78401184082,0.503750801086426,335.537536621094,25.2117900848389,0.0730818659067154,62.0078735351562
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,360.121429443359,17.9585285186768,111.728912353516,1.0,24.6571025848389,0.309441804885864,-9.45509052276611,58.8248100280762,16.9228973388672,-2.19758915901184,3.55521368980408,0.0,0.0,0.10936576128006,49.8679809570312,0.0853937044739723,0.138475462794304,-26.2552852630615,1.51315593719482,-0.0729067549109459,-6.10235595703125,1.0,-0.0169452726840973,310.253448486328,0.0,0.861524522304535,260.385467529297,163.347152709961,0.453589081764221,189.602432250977,9.87226390838623,0.02741370908916,15.9746198654175
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,694.574035644531,195.244430541992,394.913757324219,2.0,37.5894813537598,0.320509254932404,-195.911087036133,396.26220703125,31.0365180969238,-27.3446865081787,13.3321599960327,0.0,0.0958627909421921,20.0262603759766,254.152526855469,0.218497395515442,0.330834060907364,-255.020324707031,0.38517290353775,-0.331963688135147,-35.5949783325195,0.904137194156647,-0.0463345050811768,514.065002441406,73.6434783935547,0.669165968894958,259.912506103516,515.8203125,0.671450793743134,770.840576171875,17.3546676635742,0.0225908234715462,52.9496459960938
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,527.676391601562,75.8011627197266,257.214691162109,1.0,42.1994819641113,0.248343825340271,-106.412071228027,361.086120605469,21.756519317627,-11.258695602417,16.9619579315186,1.0,0.0856020972132683,4.73153591156006,131.354034423828,0.0884008780121803,0.227620288729668,-184.398956298828,2.62247085571289,-0.319540560245514,-19.5099277496338,0.914397895336151,-0.0338082909584045,445.721221923828,49.398853302002,0.772379696369171,314.3671875,625.717529296875,1.08429110050201,810.116516113281,29.392972946167,0.0509343855082989,48.9029006958008
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,404.662231445312,89.9134140014648,140.460174560547,3.0,36.4387245178223,0.236165687441826,-114.828620910645,179.38200378418,13.2812767028809,-13.2759170532227,8.82334518432617,1.0,0.156905353069305,3.74909734725952,187.330352783203,0.153319329023361,0.390293926000595,-239.240005493164,1.06559264659882,-0.498445242643356,-27.6597461700439,0.843094646930695,-0.0576277747750282,292.642150878906,75.3102493286133,0.609706044197083,105.311790466309,373.733917236328,0.778656959533691,612.973937988281,18.3830242156982,0.0383001603186131,46.0427703857422
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,429.910522460938,113.369987487793,71.4530715942383,0.0,30.8143444061279,0.199553295969963,-74.0743637084961,46.6864356994629,9.58565616607666,-10.2467699050903,4.56868076324463,0.0,0.0,14.2301387786865,263.705993652344,0.11203046143055,0.613397419452667,-172.301803588867,0.570759534835815,-0.400785267353058,-23.8346576690674,1.0,-0.0554409734904766,166.204513549805,0.0,0.386602580547333,-97.5014877319336,108.595703125,0.252600699663162,280.897521972656,10.6270503997803,0.0247192140668631,34.4617080688477
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,380.619934082031,53.4358177185059,133.874099731445,2.0,21.1303081512451,0.445871531963348,-33.6924781799316,84.4106140136719,17.1496906280518,-7.68489694595337,3.30549454689026,0.0,0.120550058782101,15.5803413391113,123.467330932617,0.315970867872238,0.285280227661133,-77.8489151000977,0.834696054458618,-0.179875552654266,-17.7565116882324,0.879449963569641,-0.0410277098417282,309.325836181641,52.1732406616211,0.714719772338867,185.858489990234,195.036849975586,0.450646787881851,272.885772705078,7.63758516311646,0.0176471937447786,25.3940963745117
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,150.512130737305,22.9333782196045,54.0675354003906,2.0,9.55117225646973,0.552758157253265,-15.2783937454224,36.0202140808105,5.33082818984985,-7.51142740249634,6.28482437133789,1.0,0.457595139741898,19.220890045166,82.6456680297852,0.325980395078659,0.297832548618317,-55.0591850280762,14.4515542984009,-0.198418349027634,-27.0691452026367,0.542404890060425,-0.0975498482584953,194.844711303711,126.978248596191,0.702167451381683,112.19905090332,129.807067871094,0.4677894115448,184.866256713867,22.6488018035889,0.0816201269626617,49.717945098877
-InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,400.208282470703,46.3796157836914,136.864562988281,2.0,27.2767238616943,0.364450335502625,-33.5549736022949,99.0195083618164,14.9632768630981,-6.54685211181641,6.04097366333008,0.0,0.0650874376296997,10.154314994812,108.345794677734,0.115846320986748,0.25310280919075,-78.3865966796875,1.65554165840149,-0.183116182684898,-15.2938718795776,0.9349125623703,-0.0357274785637856,319.724487304688,27.8619995117188,0.746897220611572,211.378707885742,231.315994262695,0.540369212627411,309.702606201172,14.1121063232422,0.0329667963087559,29.4059791564941
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,323.202056884766,59.4193267822266,66.0284042358398,3.0,14.7599649429321,0.328821033239365,-49.8248748779297,55.3667831420898,7.68003511428833,-8.70349884033203,4.65396738052368,2.0,0.0874793380498886,10.1881771087646,167.763046264648,0.231578692793846,0.473658055067062,-140.67431640625,0.218485131859779,-0.397176384925842,-24.5732421875,0.91252064704895,-0.0693794786930084,186.422958374023,30.9839572906494,0.52634197473526,18.6599063873291,156.321197509766,0.441353410482407,296.995513916016,13.1398954391479,0.0370988547801971,37.7131385803223
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,395.275146484375,31.5055694580078,166.957153320312,4.0,31.3351020812988,0.234623789787292,-39.709774017334,210.433609008789,19.2648983001709,-6.7980899810791,9.6209774017334,2.0,0.112721316516399,2.14908504486084,70.7209167480469,0.149167090654373,0.158748045563698,-89.1369857788086,5.70879507064819,-0.200086817145348,-15.2597503662109,0.88727867603302,-0.0342537388205528,374.770629882812,50.2163963317871,0.841251969337463,304.049713134766,472.362731933594,1.06031811237335,561.499755859375,21.5963172912598,0.0484775044023991,36.8560676574707
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,329.480651855469,50.3584251403809,71.447883605957,1.0,17.8407573699951,0.51353257894516,-29.6582698822021,42.0787696838379,6.31924200057983,-6.06090927124023,5.75970554351807,1.0,0.0559499599039555,10.0277309417725,144.290344238281,0.210716232657433,0.413430362939835,-84.9788589477539,6.49809551239014,-0.243487119674683,-17.3661231994629,0.944050014019012,-0.0497585795819759,204.717269897461,19.5269622802734,0.586569666862488,60.426929473877,120.566909790039,0.345456391572952,205.545776367188,16.5030937194824,0.0472857728600502,33.8692169189453
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,418.70068359375,64.225341796875,115.827278137207,1.0,29.554723739624,0.323671162128448,-51.3483352661133,92.6042175292969,12.6852769851685,-4.04876232147217,7.49459981918335,1.0,0.0132572911679745,1.82078444957733,151.358459472656,0.16748870909214,0.356703191995621,-121.011497497559,2.36761856079102,-0.285185128450394,-9.54162883758545,0.986742734909058,-0.0224865488708019,272.967620849609,5.62541437149048,0.643296837806702,121.609153747559,218.238342285156,0.514317512512207,339.249816894531,17.6623592376709,0.0416244938969612,27.2039890289307
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,263.569702148438,81.7739028930664,67.437385559082,2.0,19.9619655609131,0.329093456268311,-81.4238891601562,67.1487350463867,7.68003511428833,-13.0820064544678,7.90373754501343,1.0,0.317669689655304,9.19413566589355,211.696594238281,0.291860789060593,0.548040986061096,-210.790481567383,3.91009569168091,-0.545695245265961,-33.8667526245117,0.682330310344696,-0.0876743793487549,174.582168579102,122.709053039551,0.451959013938904,-37.1144332885742,173.834915161133,0.450024515390396,384.625396728516,20.4612274169922,0.0529701076447964,54.3279800415039
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,220.27424621582,40.8241539001465,54.8246955871582,2.0,10.515965461731,0.467325210571289,-30.1490001678467,40.488525390625,5.46603488922119,-7.24817132949829,6.55983018875122,2.0,0.287764132022858,13.056022644043,132.001022338867,0.297137260437012,0.426812797784805,-97.4839324951172,6.83621644973755,-0.315205067396164,-23.4362754821777,0.712235867977142,-0.0757789760828018,177.270446777344,88.9972381591797,0.573187172412872,45.2694244384766,130.915802001953,0.423303842544556,228.39973449707,21.2105884552002,0.0685824230313301,44.6468620300293
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,347.746612548828,21.2227096557617,99.7050018310547,1.0,21.5635166168213,0.346630871295929,-9.80473041534424,46.0629501342773,14.7364835739136,-2.52284932136536,3.04091358184814,0.0,0.0,2.14391565322876,61.0292320251465,0.104547642171383,0.175499141216278,-28.1950397491455,1.50795078277588,-0.0810792669653893,-7.25484943389893,1.0,-0.0208624582737684,286.717376708984,0.0,0.824500858783722,225.68815612793,132.461242675781,0.380913108587265,160.656295776367,8.74462413787842,0.0251465402543545,15.9994735717773
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,299.155212402344,40.7628974914551,83.4906234741211,1.0,11.8427581787109,0.654359757900238,-18.5664310455322,38.0277938842773,7.51724195480347,-6.78558111190796,6.24099540710449,0.0,0.151323407888412,34.9041481018066,115.640693664551,0.312191158533096,0.328062295913696,-52.6713066101074,21.2559490203857,-0.14942379295826,-19.2500858306885,0.84867662191391,-0.0546107739210129,236.855438232422,53.3409118652344,0.671937704086304,121.214744567871,107.881446838379,0.306050032377243,160.552749633789,17.7051448822021,0.050227914005518,36.9552307128906
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,229.750137329102,25.0610542297363,87.2473526000977,3.0,15.3763437271118,0.428994536399841,-16.5171241760254,57.5025825500488,11.6836557388306,-5.65205907821655,6.4140248298645,0.0,0.314433395862579,19.8042068481445,74.7813339233398,0.316717892885208,0.223144963383675,-49.2865371704102,14.0142135620117,-0.147069349884987,-16.865550994873,0.685566604137421,-0.050326231867075,260.343139648438,105.374328613281,0.776855051517487,185.561798095703,171.585754394531,0.512006044387817,220.872283935547,19.139232635498,0.0571108162403107,36.0047836303711
-InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,537.619079589844,95.506721496582,212.971710205078,3.0,43.5090675354004,0.259100258350372,-113.394416809082,252.859725952148,28.3309326171875,-7.46515655517578,11.1881847381592,0.0,0.0320291705429554,2.18250370025635,171.957656860352,0.0917294695973396,0.309605836868286,-204.164047241211,0.276937752962112,-0.367592692375183,-13.4408435821533,0.967970848083496,-0.0241999309509993,383.45068359375,17.7892684936523,0.690394163131714,211.493026733398,455.268127441406,0.819699823856354,659.432189941406,20.1440696716309,0.0362689346075058,33.5849113464355
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,218.191482543945,51.7921829223633,68.0559005737305,3.0,14.7417583465576,0.312691181898117,-55.3997497558594,72.7963027954102,9.38024234771729,-12.363844871521,6.52579736709595,2.0,0.36973637342453,10.9176397323608,149.605880737305,0.218265235424042,0.432148605585098,-160.026626586914,4.02925443649292,-0.462249785661697,-35.7139625549316,0.63026362657547,-0.10316264629364,196.584930419922,127.999336242676,0.567851364612579,46.9790496826172,210.277984619141,0.607404887676239,370.304595947266,18.8502902984619,0.0544505789875984,54.5642509460449
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,838.319946289062,466.817901611328,254.057678222656,0.0,41.5411376953125,0.124397866427898,-489.364898681641,266.328521728516,11.9388628005981,-41.9112663269043,18.491060256958,0.0,0.0126306656748056,8.8791446685791,549.815979003906,0.265073329210281,0.647570669651031,-576.371704101562,2.84264397621155,-0.678847968578339,-49.3628959655762,0.987369358539581,-0.0581393912434578,299.227966308594,10.7239904403687,0.352429300546646,-250.587997436523,313.680480957031,0.369451433420181,890.052185058594,21.7786846160889,0.0256508346647024,71.1415786743164
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,261.701599121094,104.696548461914,135.370071411133,8.0,37.6366882324219,0.156540989875793,-232.036361694336,300.017303466797,26.0073127746582,-28.8760833740234,11.5866565704346,2.0,0.465877950191498,3.49070000648499,213.681289672852,0.118181943893433,0.436114579439163,-473.576507568359,0.732182562351227,-0.966549873352051,-58.9348793029785,0.534122049808502,-0.120283626019955,276.284637451172,228.26432800293,0.563885450363159,62.6033668518066,612.322814941406,1.24972522258759,1085.89929199219,23.6478824615479,0.0482643395662308,82.582763671875
-InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,499.7314453125,95.4948196411133,163.208450317383,4.0,35.2431030273438,0.21465077996254,-117.742744445801,201.231979370117,25.3148975372314,-11.9757280349731,7.36332750320435,0.0,0.0174928642809391,1.60772180557251,187.749526977539,0.241118758916855,0.36912876367569,-231.490509033203,0.339358627796173,-0.455126613378525,-23.5451240539551,0.982507109642029,-0.0462913662195206,320.879302978516,8.89737510681152,0.63087123632431,133.129776000977,395.63623046875,0.777848601341248,627.126708984375,14.4768199920654,0.0284624453634024,38.0219421386719
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,554.528076171875,235.101776123047,216.188903808594,9.0,55.9626884460449,0.11695221811533,-574.697998046875,528.466125488281,32.0613136291504,-37.5025520324707,17.1496772766113,3.0,0.174541264772415,2.22821569442749,349.967529296875,0.120880961418152,0.520954191684723,-855.483215332031,0.0,-1.27345418930054,-55.8255043029785,0.825458765029907,-0.0831006616353989,321.814208984375,117.253631591797,0.479045808315277,-28.1533012390137,786.663452148438,1.17101049423218,1642.14672851562,25.5286464691162,0.038001399487257,81.3541488647461
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,256.765289306641,16.3075714111328,88.1008605957031,1.0,19.3635158538818,0.653121173381805,-9.79952239990234,52.9414405822754,13.118483543396,-3.91417574882507,4.91220617294312,1.0,0.205363512039185,18.3583469390869,50.4686317443848,0.349662035703659,0.156190186738968,-30.3275337219238,13.3742303848267,-0.0938575714826584,-12.1135807037354,0.794636487960815,-0.0374890752136707,272.654296875,66.3576583862305,0.843809843063354,222.185684204102,163.843017578125,0.507060945034027,194.170562744141,15.2022819519043,0.0470479801297188,27.3158626556396
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,389.557403564453,80.8259735107422,83.0005111694336,1.0,23.6447582244873,0.341547966003418,-59.9305458068848,61.5429153442383,9.1352424621582,-8.35563087463379,5.33822584152222,0.0,0.037547305226326,5.19065952301025,199.691177368164,0.205504924058914,0.493363291025162,-148.066284179688,0.969427943229675,-0.365817219018936,-20.643684387207,0.962452709674835,-0.0510029308497906,205.063659667969,15.1974544525146,0.506636738777161,5.372483253479,152.049850463867,0.375659137964249,300.116149902344,13.1887884140015,0.0325846336781979,33.8324737548828
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,424.603210449219,62.107234954834,145.879653930664,5.0,30.6611022949219,0.209897622466087,-84.4542999267578,198.369232177734,22.1388988494873,-9.80881309509277,6.66522455215454,1.0,0.0689664930105209,1.4774968624115,136.183410644531,0.180019900202751,0.298611283302307,-185.184143066406,0.0,-0.406055897474289,-21.5079231262207,0.931033492088318,-0.0471607260406017,319.872375488281,31.4525699615479,0.701388716697693,183.68896484375,434.967010498047,0.953758358955383,620.151184082031,14.6149320602417,0.0320463664829731,36.1228561401367
-InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,404.503234863281,104.971588134766,171.691421508789,3.0,36.4387245178223,0.286408632993698,-127.614196777344,208.725631713867,14.303277015686,-15.7904005050659,12.7042417526245,1.0,0.230964407324791,7.26752424240112,199.570449829102,0.180236428976059,0.379420399665833,-242.618225097656,6.65463542938232,-0.461262226104736,-30.0204772949219,0.769035577774048,-0.0570744909346104,326.417205810547,121.484420776367,0.620579600334167,126.84676361084,396.826110839844,0.754440009593964,639.4443359375,24.1531181335449,0.0459195524454117,54.1735954284668
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,459.013397216797,177.822509765625,287.158203125,6.0,47.1366882324219,0.183785229921341,-336.891052246094,544.031433105469,26.6073112487793,-34.9320831298828,18.1539630889893,2.0,0.326856136322021,6.29649543762207,260.776977539062,0.115655697882175,0.382429838180542,-494.051239013672,2.75043153762817,-0.724526941776276,-51.2279586791992,0.673143863677979,-0.0751258805394173,421.117950439453,222.881546020508,0.617570161819458,160.34098815918,797.822937011719,1.1700085401535,1291.87414550781,26.6228160858154,0.0390424020588398,77.8507766723633
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,633.353454589844,45.686637878418,355.449920654297,1.0,50.7393760681152,0.168252915143967,-45.0686683654785,350.642028808594,36.6006240844727,-5.03472661972046,10.1826295852661,0.0,0.0,1.03569054603577,72.1345062255859,0.0455642491579056,0.11389297991991,-71.1587982177734,0.916248857975006,-0.112352430820465,-7.94931602478027,1.0,-0.0125511540099978,561.218933105469,0.0,0.88610702753067,489.084411621094,553.627746582031,0.874121308326721,624.786499023438,16.0773258209229,0.0253844447433949,24.0266418457031
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,223.48274230957,48.841423034668,79.41552734375,4.0,15.6535511016846,0.324373096227646,-59.373420715332,96.5404281616211,9.27044868469238,-12.4972705841064,8.42336654663086,3.0,0.375972777605057,5.41333723068237,136.379104614258,0.192047834396362,0.380809158086777,-165.78742980957,2.68160247802734,-0.462925553321838,-34.895923614502,0.624027192592621,-0.09743931889534,221.750686645508,134.647064208984,0.619190871715546,85.3715896606445,269.568267822266,0.752711057662964,435.355682373047,23.5204296112061,0.065675713121891,58.4163551330566
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,291.161529541016,102.921272277832,50.9132080078125,1.0,22.3223781585693,0.420676082372665,-87.3875885009766,43.2289886474609,6.51962089538574,-16.0423564910889,6.27278280258179,1.0,0.257652670145035,11.477201461792,262.408752441406,0.256668001413345,0.669039011001587,-222.803955078125,2.92418122291565,-0.568062424659729,-40.9016952514648,0.742347359657288,-0.104283228516579,129.808639526367,101.055854797363,0.330960959196091,-132.60009765625,110.216911315918,0.28100973367691,333.020874023438,15.993127822876,0.0407761819660664,56.8948249816895
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,457.747741699219,107.800575256348,253.051849365234,7.0,57.355411529541,0.157188579440117,-259.898590087891,610.087890625,38.2025871276855,-23.2829322814941,10.8262205123901,1.0,0.237988710403442,3.55885887145996,179.455276489258,0.121882624924183,0.298738658428192,-432.652404785156,0.183986112475395,-0.720235109329224,-38.7590293884277,0.762011289596558,-0.0645220354199409,421.254638671875,142.962188720703,0.701261341571808,241.799377441406,1015.61145019531,1.6906852722168,1448.26379394531,18.0223770141602,0.0300017949193716,56.7814064025879
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,414.3740234375,35.6608695983887,136.044952392578,1.0,10.5227575302124,0.427681505680084,-14.9828939437866,57.1592102050781,8.17724227905273,-5.45299530029297,7.2075572013855,0.0,0.0,13.2512655258179,86.0596160888672,0.163119152188301,0.207685843110085,-36.1578979492188,7.76150417327881,-0.0872590839862823,-13.1595973968506,1.0,-0.0317577756941319,328.314392089844,0.0,0.792314171791077,242.254776000977,137.941101074219,0.332890331745148,174.098999023438,17.3938446044922,0.0419761948287487,30.5534420013428
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,459.8642578125,161.647109985352,212.370315551758,3.0,44.3730659484863,0.216754674911499,-247.235656738281,324.815643310547,24.5489330291748,-31.8226089477539,16.6045265197754,1.0,0.248059034347534,10.6297807693481,264.315155029297,0.169248566031456,0.432191401720047,-404.264099121094,4.87021493911743,-0.661027073860168,-52.0343170166016,0.751940965652466,-0.0850832238793373,347.254516601562,151.705368041992,0.567808628082275,82.9393615722656,531.117980957031,0.868450582027435,935.382080078125,27.1506729125977,0.044395063072443,79.1849899291992
-InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,445.479858398438,107.228591918945,140.051986694336,4.0,30.7451362609863,0.272187381982803,-131.582397460938,171.860656738281,15.7168626785278,-12.0169591903687,9.52460193634033,2.0,0.104154601693153,8.16242218017578,215.633178710938,0.197726115584373,0.433631271123886,-264.60791015625,0.702658832073212,-0.53211784362793,-24.1657123565674,0.895845413208008,-0.0485964566469193,281.639953613281,51.793285369873,0.566368699073792,66.0067672729492,345.606140136719,0.695002675056458,610.214050292969,19.1536617279053,0.0385173857212067,43.3193740844727
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,308.568603515625,30.1315860748291,75.8211059570312,2.0,18.8079299926758,0.40080863237381,-21.9423770904541,55.2143325805664,15.8520698547363,-4.84058284759521,4.32245397567749,1.0,0.0520275048911572,5.44200754165649,92.569091796875,0.170866325497627,0.284387171268463,-67.4105224609375,2.96723175048828,-0.207095995545387,-14.8710508346558,0.947972476482391,-0.0456862635910511,232.934661865234,16.9351482391357,0.715612828731537,140.365570068359,169.627334594727,0.521122515201569,237.037857055664,13.2792749404907,0.0407960750162601,28.1503257751465
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,230.127166748047,39.755615234375,85.6336135864258,0.0,18.7267570495605,0.344112575054169,-41.6264038085938,89.6632843017578,10.3912420272827,-10.3600997924805,8.79353141784668,1.0,0.350113123655319,12.1323194503784,112.271202087402,0.207999840378761,0.31705766916275,-117.55436706543,8.03401374816895,-0.331977516412735,-29.2572708129883,0.649886846542358,-0.0826235190033913,241.832214355469,123.976257324219,0.68294233083725,129.561004638672,253.212158203125,0.715079665184021,370.766510009766,24.8332290649414,0.0701298788189888,54.0904998779297
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,367.026031494141,74.3217315673828,127.396690368652,2.0,31.1587238311768,0.264996498823166,-91.2677612304688,156.444290161133,15.2612771987915,-11.2798919677734,8.45211315155029,1.0,0.182808071374893,11.3277463912964,165.479049682617,0.230691328644753,0.368442952632904,-203.20979309082,0.565884649753571,-0.452451288700104,-25.1149406433105,0.817191958427429,-0.0559189952909946,283.651672363281,82.1047210693359,0.631557047367096,118.172630310059,348.326843261719,0.775557816028595,551.53662109375,18.8188247680664,0.0419005490839481,43.933765411377
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,281.680511474609,40.611270904541,38.7326316833496,0.0,16.0739650726318,0.337058454751968,-15.712329864502,14.9854917526245,5.88603496551514,-3.69366240501404,2.44454622268677,0.0,0.0,23.8549060821533,144.174957275391,0.187653392553329,0.511838614940643,-55.7806816101074,0.920625567436218,-0.198028191924095,-13.1129503250122,1.0,-0.0465525686740875,137.505554199219,0.0,0.488161414861679,-6.66940498352051,53.2003173828125,0.188867583870888,108.980995178223,8.67843627929688,0.0308095030486584,21.7913875579834
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,451.452758789062,86.7387542724609,203.829986572266,8.0,48.0094451904297,0.128129065036774,-211.654739379883,497.373779296875,32.8705558776855,-18.7088317871094,14.8089141845703,8.0,0.162494122982025,1.83025050163269,160.912109375,0.0776097401976585,0.29851371049881,-392.648132324219,1.39582860469818,-0.728415369987488,-34.7074127197266,0.837505877017975,-0.0643869414925575,378.132171630859,87.5915298461914,0.70148628950119,217.220062255859,922.695556640625,1.71172499656677,1315.34375,27.4725379943848,0.0509652718901634,62.1799507141113
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,276.341094970703,55.3478965759277,93.5935592651367,3.0,24.8323097229004,0.283540487289429,-64.4780654907227,109.032707214355,16.7896919250488,-12.286789894104,6.40956449508667,2.0,0.283959329128265,8.59170532226562,143.414581298828,0.236818790435791,0.371608406305313,-167.072189331055,0.707525014877319,-0.432908773422241,-31.8368892669678,0.716040670871735,-0.0824940875172615,242.514755249023,109.588241577148,0.628391563892365,99.1001663208008,282.519866943359,0.732050776481628,449.592071533203,16.6081295013428,0.0430341176688671,48.4450187683105
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,1040.79064941406,764.7275390625,765.411254882812,16.0,99.1574096679688,0.0701452046632767,-3296.748046875,3299.69555664062,44.7465896606445,-117.72216796875,68.6280364990234,6.0,0.15860877931118,2.59689497947693,618.217529296875,0.0689190328121185,0.499776571989059,-2665.14184570312,0.0831419602036476,-2.15454196929932,-95.1684188842773,0.841391205787659,-0.0769356191158295,618.770263671875,196.197128295898,0.500223398208618,0.552723944187164,2667.52465820312,2.15646815299988,5332.66650390625,55.4799652099609,0.0448508597910404,150.648376464844
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,685.0029296875,106.328231811523,498.862976074219,6.0,61.2145843505859,0.17017275094986,-245.374786376953,1151.23132324219,41.0854187011719,-22.6307334899902,23.0418834686279,3.0,0.119465991854668,3.68320822715759,136.679153442383,0.0909401103854179,0.175693616271019,-315.415924072266,0.589451968669891,-0.405450016260147,-29.0905780792236,0.880533993244171,-0.037394355982542,641.26123046875,92.9374160766602,0.82430636882782,504.582061767578,1479.84533691406,1.90226066112518,1795.26123046875,29.6190872192383,0.0380737259984016,58.7096633911133
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,558.475830078125,77.919921875,279.451049804688,4.0,36.1126861572266,0.28964227437973,-101.690948486328,364.703186035156,28.703311920166,-10.3520002365112,14.4621429443359,0.0,0.065789520740509,4.48728370666504,130.343353271484,0.0859243348240852,0.218036517500877,-170.107192993164,1.87532997131348,-0.284552901983261,-17.3166809082031,0.934210479259491,-0.028967097401619,467.461791992188,39.3293113708496,0.781963467597961,337.118438720703,610.070373535156,1.02051711082458,780.177551269531,24.1920680999756,0.0404681526124477,41.5087471008301
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,360.201446533203,46.818000793457,82.9270706176758,0.0,14.1343441009521,0.274197518825531,-16.8117809295654,29.778112411499,8.74565601348877,-3.69455432891846,3.90831732749939,0.0,0.0,6.08793878555298,129.977279663086,0.171055272221565,0.360846072435379,-46.6732749938965,4.66200256347656,-0.129575490951538,-10.2569122314453,1.0,-0.0284754894673824,230.224151611328,0.0,0.639153897762299,100.246879577637,82.6707229614258,0.229512482881546,129.343994140625,10.8503665924072,0.0301230512559414,21.1072788238525
-InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,404.517303466797,72.2061767578125,204.060852050781,7.0,49.4082374572754,0.159876197576523,-173.987014770508,491.702239990234,32.8717613220215,-17.5883026123047,9.81743907928467,2.0,0.230386704206467,3.53775310516357,137.375671386719,0.123063117265701,0.261363714933395,-331.018524169922,0.0696630403399467,-0.629778444766998,-33.4625778198242,0.769613325595856,-0.0636641383171082,388.235443115234,121.093811035156,0.738636314868927,250.859771728516,935.48681640625,1.7798079252243,1266.50537109375,18.6781425476074,0.0355360470712185,52.1407165527344
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,365.838928222656,80.1150512695312,53.7230682373047,0.0,12.0603790283203,0.371445685625076,-36.5467910766602,24.5073280334473,4.53962087631226,-12.1530628204346,4.65384197235107,0.0,0.0,25.9774417877197,218.989944458008,0.390548408031464,0.598596632480621,-99.8985824584961,9.997727394104,-0.273067116737366,-33.2197113037109,1.0,-0.0908041968941689,146.848968505859,0.0,0.401403367519379,-72.140983581543,66.9893951416016,0.18311171233654,166.887969970703,12.7210140228271,0.0347721725702286,45.9407234191895
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,243.75846862793,28.0900707244873,68.5082321166992,2.0,12.6447582244873,0.456663727760315,-17.6327533721924,43.0041236877441,9.43324184417725,-5.73629808425903,3.85825872421265,0.0,0.215713113546371,8.41440582275391,90.3791122436523,0.418607264757156,0.29079258441925,-56.7329559326172,3.30432319641113,-0.182536885142326,-18.4563980102539,0.784286856651306,-0.0593830123543739,220.423568725586,67.0442123413086,0.70920741558075,130.044448852539,138.364715576172,0.44518506526947,195.097671508789,12.4138526916504,0.0399412661790848,30.8702507019043
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,102.763526916504,79.3511657714844,61.8316879272461,7.0,22.4731369018555,0.160442620515823,-163.469665527344,127.378150939941,14.6928634643555,-23.4732494354248,7.66598463058472,3.0,0.726505875587463,5.24546909332275,211.184646606445,0.132578030228615,0.562045335769653,-435.057037353516,1.67609882354736,-1.15785777568817,-62.4715423583984,0.273494124412537,-0.166261330246925,164.55842590332,272.979553222656,0.437954634428024,-46.6262245178223,339.003326416016,0.902221083641052,774.060363769531,20.4021968841553,0.0542982667684555,82.8737411499023
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,367.613891601562,22.5170555114746,147.833129882812,4.0,37.0958595275879,0.225942447781563,-29.4494132995605,193.346725463867,25.1641407012939,-5.58974170684814,8.10047149658203,3.0,0.109322257339954,0.798546552658081,54.555721282959,0.143753379583359,0.132180988788605,-71.3518676757812,3.32958483695984,-0.172875717282295,-13.543173789978,0.890677750110626,-0.0328132398426533,358.179290771484,45.1211242675781,0.867819011211395,303.623565673828,468.452453613281,1.13499569892883,539.804321289062,19.6263256072998,0.0475518777966499,33.1694984436035
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,355.733612060547,65.7120361328125,60.8343696594238,1.0,16.3805503845215,0.200959533452988,-55.3843879699707,51.273323059082,12.879448890686,-9.42454624176025,2.07927203178406,0.0,0.0,7.53839874267578,184.722595214844,0.47878760099411,0.519272208213806,-155.690628051758,0.0,-0.437660694122314,-26.4932670593262,1.0,-0.0744750201702118,171.011032104492,0.0,0.480727761983871,-13.7115631103516,144.134048461914,0.405174076557159,299.824676513672,5.84502506256104,0.0164309050887823,32.3382911682129
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,243.587768554688,41.0895538330078,98.6019821166992,5.0,23.167516708374,0.261501520872116,-54.5412330627441,130.881759643555,16.0564842224121,-11.9479465484619,6.00878524780273,2.0,0.348265916109085,8.8548002243042,109.937637329102,0.195351764559746,0.294144928455353,-145.928436279297,0.878527581691742,-0.390440493822098,-31.9674663543701,0.651734113693237,-0.0855309218168259,263.815673828125,130.16552734375,0.705855071544647,153.878036499023,350.182220458984,0.936934113502502,496.110656738281,16.0768756866455,0.0430146716535091,48.0443420410156
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,404.00048828125,96.0334396362305,170.763473510742,7.0,41.1020660400391,0.14510703086853,-230.580673217773,410.010894775391,27.6799335479736,-21.2685737609863,13.7488708496094,5.0,0.217847362160683,2.62412714958191,185.922546386719,0.167336493730545,0.359949588775635,-446.408538818359,0.0,-0.864255428314209,-41.1763610839844,0.782152652740479,-0.079718217253685,330.601318359375,112.523361206055,0.640050411224365,144.678756713867,793.788879394531,1.53679025173187,1240.19738769531,26.6180744171143,0.0515330955386162,67.79443359375
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,321.574554443359,101.876510620117,50.6798095703125,0.0,19.9023780822754,0.46854367852211,-77.5564880371094,38.5814933776855,4.53962087631226,-14.593433380127,6.50916147232056,1.0,0.17668391764164,13.4903717041016,260.830841064453,0.286295801401138,0.667796075344086,-198.565155029297,11.5142116546631,-0.508379399776459,-37.3630523681641,0.823316097259521,-0.0956593155860901,129.75373840332,69.0100173950195,0.332203924655914,-131.077117919922,98.7788467407227,0.252900004386902,297.343994140625,16.6651782989502,0.0426672697067261,54.0282325744629
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,186.669342041016,29.4278869628906,76.0947113037109,2.0,9.55117225646973,0.542436063289642,-17.0898456573486,44.1909713745117,7.24682807922363,-8.37005710601807,7.37061405181885,0.0,0.425354152917862,18.6456928253174,90.5912704467773,0.454169511795044,0.278877586126328,-52.6096496582031,21.6102066040039,-0.1619543582201,-25.7665138244629,0.574645817279816,-0.0793200433254242,234.251159667969,138.173080444336,0.721122443675995,143.659881591797,136.038177490234,0.41878205537796,188.647827148438,22.6898136138916,0.0698486790060997,48.4563255310059
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,360.992584228516,53.52978515625,128.267547607422,3.0,34.4218940734863,0.252102106809616,-62.1625633239746,148.953338623047,17.7181053161621,-9.40346431732178,8.13143539428711,3.0,0.153348788619041,12.1696081161499,125.545669555664,0.161911249160767,0.2944475710392,-145.792495727539,3.06244611740112,-0.341933310031891,-22.0543422698975,0.846651196479797,-0.05172498524189,300.831329345703,65.3843994140625,0.705552458763123,175.285659790039,349.346557617188,0.81933730840683,495.139068603516,19.0710010528564,0.0447280257940292,41.1253433227539
-InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,376.693511962891,113.413963317871,148.646865844727,4.0,38.2123107910156,0.237119242548943,-166.126052856445,217.734359741211,16.8516902923584,-19.8558444976807,10.3135499954224,2.0,0.264153748750687,8.00217056274414,221.546798706055,0.149858996272087,0.432777255773544,-324.516418457031,3.28866648674011,-0.633921682834625,-38.7870979309082,0.735846281051636,-0.0757680684328079,290.371978759766,135.22526550293,0.567222774028778,68.8251800537109,425.329895019531,0.83085423707962,749.846313476562,20.1468486785889,0.0393555574119091,58.9339485168457
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,399.352203369141,132.827072143555,243.507369995117,5.0,59.6402053833008,0.176106959581375,-296.001739501953,542.64990234375,32.5257949829102,-35.4193992614746,16.2452430725098,3.0,0.349017858505249,3.45054459571838,216.520812988281,0.0948407351970673,0.352949559688568,-482.511047363281,1.12876236438751,-0.786539018154144,-57.7369956970215,0.650982141494751,-0.0941168069839478,396.940246582031,214.108856201172,0.647050440311432,180.419418334961,884.571105957031,1.44193518161774,1367.08215332031,26.481294631958,0.0431670360267162,84.2182922363281
-InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,476.084136962891,209.623748779297,210.587707519531,2.0,35.0603446960449,0.256904035806656,-280.811431884766,282.102752685547,14.9216556549072,-36.8103103637695,20.7986068725586,1.0,0.265571087598801,23.2366809844971,323.375061035156,0.163838446140289,0.498852998018265,-433.192443847656,6.87194204330444,-0.668262243270874,-56.7852516174316,0.734428882598877,-0.0875994935631752,324.862121582031,172.153060913086,0.501146972179413,1.48704504966736,435.184478759766,0.671335279941559,868.376892089844,32.0848731994629,0.0494955740869045,88.8701248168945
-InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,611.028869628906,172.950866699219,257.789398193359,4.0,47.8678932189941,0.227870553731918,-286.899444580078,427.633758544922,26.4701042175293,-21.5960254669189,15.2693843841553,0.0,0.0689906999468803,5.425217628479,263.520874023438,0.101270936429501,0.401520103216171,-437.141418457031,0.990483522415161,-0.666061341762543,-32.9053192138672,0.931009292602539,-0.0501370020210743,392.787170410156,45.2791519165039,0.598479926586151,129.266311645508,651.574768066406,0.992788016796112,1088.71618652344,23.2655754089355,0.0354491695761681,56.1708946228027
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,132.873962402344,25.6302223205566,43.7509422302246,3.0,9.55796527862549,0.360448062419891,-23.5032691955566,40.1202239990234,5.76403522491455,-7.58499145507812,5.11522197723389,2.0,0.495548903942108,10.0085220336914,97.30419921875,0.297341287136078,0.369411826133728,-89.2293014526367,2.63697695732117,-0.338755756616592,-28.796142578125,0.504451096057892,-0.109323494136333,166.098846435547,130.529098510742,0.630588173866272,68.7946548461914,152.314956665039,0.578258097171783,241.544250488281,19.4197521209717,0.0737263783812523,48.2158966064453
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,307.447021484375,36.4573822021484,67.8840942382812,2.0,19.0383434295654,0.382344335317612,-30.3893890380859,56.5854187011719,12.641655921936,-4.80690336227417,3.82783651351929,1.0,0.0482085272669792,1.67788457870483,112.864402770996,0.249167785048485,0.349404484033585,-94.0791702270508,0.893302917480469,-0.291249364614487,-14.8811645507812,0.95179146528244,-0.0460689626634121,210.154907226562,15.5722856521606,0.650595486164093,97.2905120849609,175.176574707031,0.542309939861298,269.255737304688,11.8501787185669,0.0366856642067432,26.7313423156738
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,640.005859375,363.399475097656,62.7554817199707,0.0,42.2467918395996,0.0970427170395851,-600.226135253906,103.653099060059,5.71320676803589,-54.4433898925781,8.53345680236816,0.0,0.0196070689707994,5.79819583892822,556.673461914062,0.136416077613831,0.852740228176117,-919.456420898438,0.0,-1.40846920013428,-83.3991088867188,0.980392932891846,-0.127754911780357,96.1319808959961,12.7996015548706,0.147259771823883,-460.541473388672,158.780990600586,0.243228659033775,1078.23742675781,13.0719757080078,0.0200243052095175,96.471076965332
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,280.568084716797,15.4530906677246,63.2653656005859,1.0,10.5227575302124,0.565301597118378,-4.6207389831543,18.9174270629883,8.17724227905273,-2.09349989891052,2.21619081497192,0.0,0.0,4.37881994247437,55.0778617858887,0.138189539313316,0.196308359503746,-16.4692249298096,4.37461805343628,-0.0586995594203472,-7.46164655685425,1.0,-0.0265947785228491,225.490234375,0.0,0.803691625595093,170.412368774414,67.4254379272461,0.240317568182945,83.8946685791016,7.8989405632019,0.0281533822417259,15.3605871200562
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,409.388244628906,46.0990295410156,139.984436035156,4.0,30.2942733764648,0.265562266111374,-45.6912994384766,138.746322631836,34.0557250976562,-2.65165853500366,5.5831561088562,0.0,0.0509666502475739,5.83856773376465,106.865592956543,0.275679409503937,0.24773308634758,-105.920402526855,0.0,-0.245541974902153,-6.14700698852539,0.949033379554749,-0.0142498351633549,324.508331298828,21.9856834411621,0.752266883850098,217.642730712891,321.638153076172,0.745613396167755,427.558563232422,12.9427299499512,0.0300035066902637,19.0897369384766
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,355.810424804688,35.4611740112305,146.105316162109,7.0,27.2971019744873,0.186314940452576,-55.3161582946777,227.91081237793,18.9028987884521,-8.94419384002686,9.61996173858643,3.0,0.164972379803658,2.43093061447144,83.2214431762695,0.139759227633476,0.195306822657585,-129.817779541016,0.527428686618805,-0.304660618305206,-20.9905281066895,0.835027635097504,-0.0492612607777119,342.884735107422,70.2957534790039,0.804693162441254,259.663299560547,534.868591308594,1.25524711608887,664.686340332031,22.5764408111572,0.0529831349849701,43.5669708251953
-InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,738.74072265625,328.691711425781,514.410583496094,7.0,101.877685546875,0.117232657968998,-1100.33337402344,1722.04870605469,56.804313659668,-66.0129852294922,29.6570072174072,2.0,0.195452094078064,0.794599413871765,357.971618652344,0.078124113380909,0.389859825372696,-1198.35131835938,0.235862210392952,-1.30510067939758,-71.8934326171875,0.804547905921936,-0.0782977119088173,560.234375,179.465286254883,0.610140204429626,202.262756347656,1875.44921875,2.04251456260681,3073.80053710938,32.2988586425781,0.035176046192646,104.192291259766
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,354.198089599609,166.381958007812,49.7043724060059,2.0,25.0,0.25131094455719,-169.553634643555,50.6518669128418,3.0,-27.7389888763428,6.9392786026001,0.0,0.238039314746857,13.900426864624,357.925445556641,0.15365169942379,0.769979119300842,-364.748443603516,7.10807609558105,-0.784656941890717,-59.6728782653809,0.761960685253143,-0.128369942307472,106.925415039062,110.652786254883,0.230020895600319,-251.000030517578,108.96369934082,0.234405711293221,473.712158203125,14.9279670715332,0.0321134552359581,74.6008453369141
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,292.084320068359,35.7065849304199,96.7591857910156,3.0,24.5011024475098,0.341551572084427,-40.915828704834,110.875419616699,16.9228973388672,-7.77401733398438,5.57006311416626,2.0,0.197479009628296,3.08345937728882,98.106201171875,0.183410257101059,0.269553273916245,-112.418952941895,3.78556418418884,-0.308878511190414,-21.3596267700195,0.802520990371704,-0.0586869902908802,265.852264404297,71.8741607666016,0.730446696281433,167.746063232422,304.637542724609,0.837011814117432,417.056488037109,15.3041162490845,0.0420490726828575,36.6637420654297
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,334.640258789062,42.8095016479492,76.3629837036133,1.0,19.4211368560791,0.50793445110321,-24.5672550201416,43.8227195739746,10.4988632202148,-3.18335032463074,4.48161649703979,1.0,0.0306286327540874,5.37060546875,124.00870513916,0.222293540835381,0.359223037958145,-71.1653594970703,4.14552688598633,-0.206148713827133,-9.22139072418213,0.969371378421783,-0.0267121251672506,221.204971313477,10.5734224319458,0.640776932239532,97.1962661743164,126.943748474121,0.367725133895874,198.109115600586,12.9821529388428,0.0376061350107193,22.2035427093506
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,300.353179931641,74.7913665771484,99.1096420288086,4.0,23.3539295196533,0.288075983524323,-102.374786376953,135.661758422852,14.2900695800781,-16.8268299102783,8.71288394927979,2.0,0.279753446578979,9.61517810821533,179.349609375,0.172683864831924,0.430080145597458,-245.494613647461,0.352993845939636,-0.588695764541626,-40.3507194519043,0.720246553421021,-0.0967609733343124,237.664794921875,116.661209106445,0.569919884204865,58.315185546875,325.316711425781,0.780109047889709,570.811340332031,20.8934860229492,0.0501025542616844,61.2442054748535
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,189.356582641602,34.6472511291504,57.805850982666,3.0,12.6515512466431,0.349160969257355,-32.335865020752,53.9495086669922,9.56844902038574,-8.0653829574585,4.5371298789978,2.0,0.377241492271423,13.4438934326172,113.948356628418,0.295053899288177,0.374754905700684,-106.346641540527,2.21769237518311,-0.349754273891449,-26.5255393981934,0.622758507728577,-0.0872375518083572,190.112655639648,114.704429626465,0.625245094299316,76.164306640625,177.429870605469,0.583533763885498,283.776519775391,14.9217748641968,0.049074936658144,41.4473152160645
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,270.423980712891,14.617208480835,80.9069290161133,1.0,13.1763439178467,0.805164992809296,-6.76176357269287,37.4266777038574,10.6616563796997,-4.59599924087524,3.68426322937012,0.0,0.125039130449295,31.1162624359131,47.2941970825195,0.17561212182045,0.153021097183228,-21.8777885437012,3.10931634902954,-0.0707859173417091,-14.8704261779785,0.874960839748383,-0.0481134876608849,261.775604248047,38.6458206176758,0.846978902816772,214.481399536133,121.094581604004,0.391803354024887,142.972366333008,11.9204893112183,0.0385689251124859,26.7909145355225
-InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,651.183776855469,184.524795532227,346.866882324219,3.0,55.3154449462891,0.169092744588852,-377.571441650391,709.753051757812,31.6605548858643,-30.5744895935059,17.0517997741699,1.0,0.106702320277691,1.40614628791809,253.132171630859,0.1354059278965,0.347248166799545,-517.954650878906,0.408800065517426,-0.710533201694489,-41.9422607421875,0.893297672271729,-0.0575366355478764,475.834014892578,77.7823791503906,0.652751803398132,222.70182800293,973.643310546875,1.33564949035645,1491.59802246094,23.3917560577393,0.0320889465510845,65.3340148925781
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,312.340240478516,81.8269729614258,70.8141326904297,0.0,18.3647575378418,0.38794732093811,-65.6360321044922,56.8022842407227,6.85724210739136,-9.68783187866211,8.70645427703857,2.0,0.200548395514488,13.4126348495483,209.440521240234,0.295919209718704,0.536074280738831,-167.998947143555,12.9552049636841,-0.430002331733704,-24.7965259552002,0.799451589584351,-0.0634680390357971,181.252578735352,78.3528747558594,0.463925719261169,-28.1879405975342,145.38850402832,0.372129678726196,313.387451171875,22.2846374511719,0.0570387244224548,47.0811614990234
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,309.868469238281,38.4701957702637,70.8645477294922,0.0,14.8447580337524,0.481271296739578,-21.5865707397461,39.7638359069824,8.77324199676514,-4.84970474243164,4.09263944625854,0.0,0.0628733262419701,10.0054235458374,116.344352722168,0.159382924437523,0.351857006549835,-65.2836685180664,0.446101635694504,-0.197435602545738,-14.6668281555176,0.937126696109772,-0.0443564839661121,214.313690185547,20.789571762085,0.648142993450165,97.9693374633789,120.256675720215,0.363688945770264,185.540344238281,12.3772573471069,0.0374321974813938,27.0440845489502
-InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,561.085754394531,116.98893737793,197.82829284668,0.0,47.6286888122559,0.0793948397040367,-90.1287536621094,152.40771484375,17.4913120269775,-4.96743202209473,9.32654762268066,0.0,0.0,1.05866885185242,208.50456237793,0.0817557126283646,0.371609061956406,-160.632751464844,1.15750634670258,-0.286289125680923,-8.85324954986572,1.0,-0.0157787799835205,352.581207275391,0.0,0.628390908241272,144.076644897461,271.629974365234,0.4841148853302,432.262725830078,16.6223220825195,0.0296252779662609,25.4755706787109
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,355.309692382812,61.5724601745605,64.6725082397461,1.0,21.8915500640869,0.247514575719833,-35.8265991210938,37.6303939819336,10.2284488677979,-5.72963619232178,3.33601474761963,0.0,0.0,12.3920269012451,173.292373657227,0.184891924262047,0.487722098827362,-100.832038879395,1.22106635570526,-0.283786356449127,-16.12575340271,1.0,-0.0453850664198399,182.017303466797,0.0,0.512277901172638,8.7249231338501,105.908721923828,0.298074424266815,206.740753173828,9.38903427124023,0.0264249332249165,25.5147876739502
-InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,422.020751953125,34.9728889465332,211.280288696289,5.0,34.692310333252,0.208648279309273,-48.1227684020996,290.722106933594,22.0676918029785,-9.85719394683838,10.9222850799561,0.0,0.149561569094658,8.9606351852417,70.4758987426758,0.157172471284866,0.142020061612129,-96.9749755859375,0.588200628757477,-0.195419877767563,-19.8638019561768,0.850438416004181,-0.0400286987423897,425.763122558594,74.2182846069336,0.857979953289032,355.287231445312,585.850952148438,1.18058216571808,682.825927734375,22.0101280212402,0.0443538837134838,41.8739318847656
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,350.500427246094,43.655345916748,119.657600402832,2.0,25.0191020965576,0.343967795372009,-39.5290107727051,108.347473144531,18.178897857666,-7.50304126739502,5.11261606216431,0.0,0.132682234048843,3.75179624557495,108.02571105957,0.289350479841232,0.267310976982117,-97.8150405883789,1.02826404571533,-0.242044553160667,-18.566370010376,0.867317736148834,-0.0459427200257778,296.094268798828,53.6195411682129,0.732689023017883,188.068542480469,268.107208251953,0.663434684276581,365.922241210938,12.6512336730957,0.0313056372106075,31.2176036834717
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,,,,3.0,29.5861721038818,,,,16.0738277435303,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,363.941009521484,106.913948059082,97.1691360473633,3.0,33.3183441162109,0.230439200997353,-129.267150878906,117.484931945801,16.1816558837891,-16.0130062103271,5.53060817718506,0.0,0.194385096430779,7.92767715454102,236.663269042969,0.273214757442474,0.523874640464783,-286.14404296875,0.0,-0.633404552936554,-35.4461708068848,0.80561488866806,-0.0784631669521332,215.09228515625,87.8145523071289,0.476125359535217,-21.5709934234619,260.063049316406,0.575672030448914,546.207092285156,12.2424793243408,0.0270997863262892,47.6886520385742
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,235.969177246094,25.026029586792,64.6165161132812,1.0,8.32275772094727,0.904455125331879,-10.9567956924438,28.2901439666748,6.559241771698,-4.8245792388916,3.74038052558899,1.0,0.211869403719902,32.2230758666992,83.5862503051758,0.478992462158203,0.279175788164139,-36.5953979492188,13.3195419311523,-0.122227624058723,-16.1139621734619,0.788130581378937,-0.0538201928138733,215.817398071289,63.4344749450684,0.720824182033539,132.231155395508,94.4883041381836,0.315588355064392,131.083709716797,12.4927682876587,0.041725505143404,28.6067314147949
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,471.406982421875,102.305610656738,261.329772949219,7.0,52.9282379150391,0.153866082429886,-260.560272216797,665.575988769531,32.8717613220215,-22.2796764373779,14.6299896240234,2.0,0.218258932232857,4.77630519866943,169.654891967773,0.11800279468298,0.281341165304184,-432.090881347656,0.0,-0.716542601585388,-36.9467124938965,0.781741082668304,-0.0612692721188068,433.367004394531,131.61491394043,0.718658804893494,263.712097167969,1103.734375,1.83033883571625,1535.82531738281,24.2611255645752,0.0402325801551342,61.207836151123
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,390.069000244141,61.5592842102051,126.474960327148,2.0,31.3215160369873,0.294637829065323,-63.1899871826172,129.825271606445,11.7984838485718,-7.68784236907959,10.2969312667847,2.0,0.100454837083817,6.49099445343018,141.962982177734,0.120897382497787,0.327383369207382,-145.723571777344,3.51963901519775,-0.336055725812912,-17.7290706634521,0.899545192718506,-0.040885329246521,291.666168212891,43.5601463317871,0.672616600990295,149.703201293945,299.392395019531,0.690434217453003,445.115966796875,23.7459373474121,0.0547609366476536,41.4750099182129
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,720.48193359375,707.416076660156,442.699401855469,20.0,103.355033874512,0.0622641332447529,-4075.4228515625,2550.39038085938,54.0569686889648,-144.328018188477,58.981071472168,10.0,0.328180849552155,1.48595154285431,659.635803222656,0.0515727698802948,0.615082621574402,-3800.16040039062,0.0311079621315002,-3.54348993301392,-134.579818725586,0.671819150447845,-0.12549002468586,412.798583984375,351.952423095703,0.384917348623276,-246.837173461914,2378.13208007812,2.21750807762146,6178.29248046875,54.9973678588867,0.051282737404108,189.577178955078
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,525.205688476562,138.022079467773,243.587051391602,3.0,48.0754814147949,0.198703557252884,-210.080688476562,370.759033203125,17.264518737793,-20.8741703033447,21.4958076477051,3.0,0.14980211853981,3.78643989562988,223.428833007812,0.122992366552353,0.361684441566467,-340.076599121094,4.76691722869873,-0.550512731075287,-33.7909088134766,0.850197911262512,-0.0547003969550133,394.316375732422,92.5395355224609,0.638315558433533,170.887557983398,600.18115234375,0.971567511558533,940.2578125,34.7972068786621,0.0563293844461441,68.5881118774414
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,269.430938720703,31.8046779632568,88.7461700439453,0.0,16.7031364440918,0.501497268676758,-16.9147758483887,47.1981391906738,9.83886337280273,-4.72594404220581,6.18633604049683,1.0,0.22399890422821,15.6388702392578,91.6021881103516,0.46529084444046,0.2638278901577,-48.7170677185059,21.6774501800537,-0.140312388539314,-13.6114196777344,0.77600109577179,-0.0392029099166393,255.602142333984,77.7733917236328,0.736172080039978,163.999954223633,135.937652587891,0.391520619392395,184.654724121094,17.8175659179688,0.0513172373175621,31.4289855957031
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,390.652923583984,64.7490539550781,135.129653930664,2.0,32.1235160827637,0.258128225803375,-77.732048034668,162.224838256836,13.7144842147827,-9.13720035552979,11.2482633590698,2.0,0.126208513975143,3.6020872592926,144.827209472656,0.103372484445572,0.323941737413406,-173.86686706543,3.1192102432251,-0.388896077871323,-20.4375991821289,0.873791456222534,-0.0457137227058411,302.250762939453,56.425048828125,0.676058292388916,157.423553466797,362.855804443359,0.81161642074585,536.722717285156,25.1595115661621,0.0562754459679127,45.597110748291
-InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,391.760681152344,66.1087341308594,132.566757202148,1.0,32.9187240600586,0.291956543922424,-78.5792236328125,157.573638916016,15.1972770690918,-9.16978645324707,9.0679817199707,1.0,0.121081277728081,3.59190320968628,148.315551757812,0.104474797844887,0.332747280597687,-176.293212890625,1.85357964038849,-0.395515441894531,-20.5725002288818,0.878918707370758,-0.0461545921862125,297.414733886719,53.9695930480957,0.667252719402313,149.099197387695,353.517913818359,0.793120682239532,529.811096191406,20.3441009521484,0.0456421747803688,40.9165992736816
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,466.813018798828,85.0253829956055,132.889022827148,1.0,30.7899303436279,0.169691041111946,-64.7674713134766,101.227249145508,12.55006980896,-6.21431541442871,7.82855892181396,0.0,0.0,7.42771863937378,182.140121459961,0.0836502313613892,0.39017790555954,-138.743927001953,1.1621230840683,-0.297215193510056,-13.3122148513794,1.0,-0.0285172313451767,284.672912597656,0.0,0.60982209444046,102.532775878906,216.847518920898,0.464527577161789,355.591430664062,16.7702236175537,0.0359249264001846,30.0824394226074
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,317.915649414062,42.2734489440918,87.1168746948242,2.0,26.4679298400879,0.329637408256531,-38.7209358215332,79.7958755493164,9.61207008361816,-5.96160554885864,6.93256902694702,2.0,0.116185694932938,6.80574464797974,117.521354675293,0.135505944490433,0.326712608337402,-107.645263671875,4.05284881591797,-0.299256801605225,-16.5734272003174,0.883814334869385,-0.0460745841264725,242.187301635742,41.7929992675781,0.673287391662598,124.665954589844,221.834732055664,0.616706669330597,329.480010986328,19.2727336883545,0.0535787306725979,35.8461608886719
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,263.304656982422,29.4576206207275,74.1012802124023,0.0,14.9431371688843,0.520833790302277,-15.0853729248047,37.947582244873,9.83886337280273,-4.18385744094849,4.02501821517944,1.0,0.181789889931679,15.8710479736328,91.5385360717773,0.483215779066086,0.284452795982361,-46.8772735595703,13.5438785552979,-0.145669505000114,-13.0011920928955,0.818210124969482,-0.0404007509350777,230.267150878906,58.5010185241699,0.715547204017639,138.728622436523,117.920791625977,0.366434782743454,164.798065185547,12.5076036453247,0.0388669446110725,25.5087947845459
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,674.665283203125,204.903839111328,316.285705566406,3.0,46.2578582763672,0.229445099830627,-256.886108398438,396.524536132812,26.7821407318115,-13.7299776077271,15.0249652862549,0.0,0.0654758661985397,8.71026992797852,283.826049804688,0.153807818889618,0.393146485090256,-355.830139160156,0.696534991264343,-0.492884188890457,-19.0183124542236,0.934524118900299,-0.0263435393571854,438.108551025391,47.2692947387695,0.606853485107422,154.282501220703,549.252685546875,0.760806739330292,905.082885742188,20.8120861053467,0.0288282167166471,39.8303985595703
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,231.91162109375,31.4138317108154,52.6911010742188,1.0,6.98917198181152,0.971684873104095,-9.80057621002197,16.4387187957764,5.33082818984985,-5.23630046844482,2.97938346862793,0.0,0.200328215956688,56.4518661499023,108.320381164551,0.373753756284714,0.373507589101791,-33.7941017150879,11.0958242416382,-0.11652796715498,-18.0556793212891,0.799671769142151,-0.0622591376304626,181.688125610352,58.0968856811523,0.626492381095886,73.3677368164062,56.6835784912109,0.195454880595207,90.4776763916016,10.2734346389771,0.0354246012866497,28.3291149139404
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,292.215362548828,64.4304428100586,47.1116485595703,0.0,10.4373788833618,0.477623552083969,-26.0712985992432,19.0633773803711,5.32262086868286,-8.28265857696533,5.18169593811035,0.0,0.125049144029617,24.0553379058838,192.917541503906,0.753620386123657,0.577633440494537,-78.0626449584961,31.4740562438965,-0.23373506963253,-24.7999248504639,0.874950885772705,-0.0742559060454369,141.061630249023,41.7638092041016,0.422366559505463,-51.8559150695801,57.0795364379883,0.170907467603683,135.142181396484,15.5150270462036,0.0464550741016865,40.3149528503418
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,394.648254394531,45.8949012756348,155.974945068359,2.0,29.8862743377686,0.43388843536377,-41.8560180664062,142.24870300293,21.295726776123,-8.36464405059814,7.26405906677246,1.0,0.121636144816875,11.8870973587036,102.147727966309,0.229960754513741,0.22734896838665,-93.1584396362305,6.26743412017822,-0.207341611385345,-18.6170864105225,0.878363847732544,-0.0414358265697956,347.151550292969,54.6510314941406,0.772651016712189,245.003814697266,316.601226806641,0.704655528068542,409.759674072266,16.1675281524658,0.0359838716685772,34.7846145629883
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,571.42041015625,160.921203613281,259.851593017578,4.0,37.8910675048828,0.198432177305222,-222.917526245117,359.961730957031,22.3889331817627,-14.8975658416748,14.0075635910034,3.0,0.119089223444462,8.95703029632568,248.078689575195,0.16689071059227,0.382442027330399,-343.653198242188,0.251927405595779,-0.5297811627388,-22.9663238525391,0.880910754203796,-0.0354052484035492,400.591339111328,77.2496109008789,0.617557942867279,152.512664794922,554.922729492188,0.855477631092072,898.575866699219,21.5942821502686,0.0332900881767273,44.560604095459
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,321.896850585938,28.9088459014893,79.0576477050781,1.0,22.5147228240967,0.493833303451538,-16.4320945739746,44.9372024536133,14.0052766799927,-1.84879016876221,3.92742609977722,0.0,0.0203470997512341,3.30162215232849,87.98046875,0.11196544021368,0.267757564783096,-50.0090293884277,1.45146632194519,-0.152196243405342,-5.62656211853027,0.979652881622314,-0.0171237401664257,240.602081298828,6.68570184707642,0.732242405414581,152.621612548828,136.760772705078,0.416214346885681,186.769805908203,11.9526319503784,0.0363763459026814,17.579195022583
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,350.688629150391,51.6734199523926,148.993606567383,1.0,32.329517364502,0.260506629943848,-68.1366653442383,196.463241577148,19.82448387146,-12.1677589416504,7.87883234024048,0.0,0.217140778899193,4.25846767425537,115.353080749512,0.202409699559212,0.257508277893066,-152.104782104492,1.06940603256226,-0.339550882577896,-27.1626777648926,0.782859206199646,-0.0606365650892258,332.605651855469,97.2701034545898,0.742491722106934,217.252563476562,438.574432373047,0.979050934314728,590.67919921875,17.5882987976074,0.0392632149159908,44.7509765625
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,254.761581420898,49.9449310302734,79.5445022583008,3.0,16.61155128479,0.335732817649841,-49.7562866210938,79.2440567016602,9.27044868469238,-9.44048309326172,8.25092124938965,2.0,0.292026907205582,9.43699359893799,138.795135498047,0.23456983268261,0.385706603527069,-138.270904541016,1.94012594223022,-0.384249776601791,-26.2347564697266,0.707973122596741,-0.0729054287075996,221.05126953125,105.084823608398,0.614293396472931,82.2561264038086,220.216339111328,0.611973166465759,358.487243652344,22.9290103912354,0.0637188777327538,49.1637649536133
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,398.006103515625,77.5025329589844,113.866188049316,3.0,20.0739307403564,0.359111726284027,-65.0858840942383,95.6237411499023,15.4240703582764,-8.06388759613037,4.83215808868408,0.0,0.0901825726032257,2.1374626159668,177.166015625,0.431778222322464,0.404990583658218,-148.782333374023,2.77008390426636,-0.34010723233223,-18.4335517883301,0.909817397594452,-0.0421379618346691,260.291107177734,39.4510078430176,0.595009386539459,83.1250839233398,218.589981079102,0.499683231115341,367.372314453125,11.0460147857666,0.0252505112439394,29.4795665740967
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,,,,3.0,33.9739303588867,,,,18.364070892334,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,401.970336914062,193.508514404297,212.392395019531,6.0,55.2942733764648,0.135113060474396,-513.880493164062,564.028503417969,25.2497253417969,-41.7281150817871,16.4150295257568,3.0,0.369065910577774,2.71274590492249,303.731658935547,0.11162219196558,0.476738303899765,-806.588684082031,0.547617316246033,-1.26602458953857,-65.4966049194336,0.630934119224548,-0.102803699672222,333.371856689453,235.133193969727,0.523261666297913,29.6402072906494,885.301147460938,1.38957190513611,1691.88989257812,25.7650871276855,0.0404409728944302,91.2616882324219
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,249.785995483398,42.0984230041504,81.8307113647461,3.0,18.3139305114746,0.365571349859238,-45.2616996765137,87.9794769287109,12.55006980896,-10.6467418670654,6.28993606567383,2.0,0.290452659130096,9.8384485244751,119.585662841797,0.195593938231468,0.339697539806366,-128.571334838867,3.80770587921143,-0.365222424268723,-30.2433567047119,0.709547340869904,-0.0859099105000496,232.450042724609,102.249702453613,0.660302460193634,112.864372253418,249.91633605957,0.709917604923248,378.487670898438,17.8673248291016,0.0507542937994003,48.1106796264648
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,387.097595214844,62.2107925415039,154.150497436523,5.0,32.1947212219238,0.210286468267441,-82.2838516235352,203.889022827148,17.3052768707275,-9.90040397644043,11.5306091308594,2.0,0.167794317007065,6.89330720901489,133.744506835938,0.143205851316452,0.287531971931458,-176.898773193359,5.55351591110229,-0.380307644605637,-21.2844829559326,0.832205712795258,-0.0457586608827114,331.402038574219,78.048942565918,0.712468028068542,197.657516479492,438.332885742188,0.942354381084442,615.231689453125,24.7891960144043,0.0532933063805103,46.0736808776855
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,264.560455322266,65.9949340820312,15.3747186660767,0.0,8.96679306030273,0.333333343267441,-23.7841053009033,5.54093885421753,2.35320711135864,-7.92803478240967,2.49706029891968,0.0,0.0725431963801384,22.7199974060059,231.355255126953,0.712559044361115,0.811050951480865,-83.3787841796875,14.745135307312,-0.292296975851059,-27.7929286956787,0.927456796169281,-0.0974323302507401,53.8984069824219,20.6932125091553,0.188949048519135,-177.456848144531,19.4246025085449,0.0680958852171898,102.80339050293,8.75382328033447,0.0306878555566072,36.5467529296875
-InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,515.544067382812,179.89485168457,236.299942016602,5.0,50.0034828186035,0.192262098193169,-369.025238037109,484.731170654297,26.7405185699463,-30.8518218994141,18.7169532775879,2.0,0.200869888067245,7.16730690002441,278.849853515625,0.10226733237505,0.432237148284912,-572.015441894531,2.07006216049194,-0.886664748191833,-47.8225250244141,0.799130082130432,-0.0741283223032951,366.281768798828,129.587509155273,0.567762851715088,87.4319152832031,751.367858886719,1.16467380523682,1323.38330078125,29.0126132965088,0.0449716225266457,76.8351364135742
-InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,,,,4.0,22.168758392334,,,,11.6472415924072,,,3.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,,,,4.0,27.0223445892334,,,,15.2176561355591,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,470.043273925781,119.739044189453,258.799072265625,8.0,61.6774101257324,0.115610256791115,-319.478973388672,690.5087890625,41.076587677002,-25.8275012969971,11.6170177459717,0.0,0.236018195748329,0.253518551588058,194.617095947266,0.110600642859936,0.316319644451141,-519.263061523438,0.184346780180931,-0.84398090839386,-41.9785652160645,0.763981819152832,-0.0682295933365822,420.637420654297,145.21125793457,0.683680355548859,226.02033996582,1122.31396484375,1.82414591312408,1641.5771484375,18.8816452026367,0.0306891612708569,60.8602104187012
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,260.134246826172,35.8482437133789,68.3764343261719,1.0,8.38037872314453,0.745722830295563,-12.3738126754761,23.6016368865967,3.93962097167969,-6.58032274246216,5.47854566574097,0.0,0.194227859377861,46.7599716186523,111.040802001953,0.416630834341049,0.34395158290863,-38.3281860351562,28.2096347808838,-0.118722483515739,-20.3827095031738,0.805772125720978,-0.0631359368562698,211.797668457031,62.7042274475098,0.65604841709137,100.756866455078,73.1066436767578,0.226449608802795,111.434829711914,16.9699287414551,0.0525647662580013,37.3526382446289
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,355.120635986328,60.9271049499512,65.1835556030273,0.0,12.5539646148682,0.377663969993591,-21.1428070068359,22.619873046875,5.88603496551514,-5.58998155593872,3.71671915054321,0.0,0.0,24.2228965759277,171.567352294922,0.187073335051537,0.483124136924744,-59.5369720458984,3.2416455745697,-0.167652815580368,-15.74107837677,1.0,-0.0443260036408901,183.553283691406,0.0,0.516875863075256,11.9859285354614,63.6963081359863,0.179365277290344,123.233283996582,10.4660749435425,0.0294718872755766,26.2071533203125
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,,,,2.0,25.5935516357422,,,,13.7644491195679,,,2.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,308.921325683594,29.64231300354,87.290771484375,1.0,20.2231369018555,0.413690388202667,-24.8675727844238,73.2301025390625,11.0948629379272,-4.49192571640015,6.3054518699646,1.0,0.0966019108891487,5.13670444488525,86.6848831176758,0.148024991154671,0.253498077392578,-72.721809387207,3.83784985542297,-0.212664976716042,-13.136022567749,0.903398096561432,-0.0384144969284534,255.269912719727,33.0334854125977,0.746501922607422,168.585021972656,214.151412963867,0.626256465911865,286.873229980469,18.439432144165,0.0539235919713974,31.5754528045654
-InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,275.373962402344,110.047912597656,189.982650756836,12.0,39.2542724609375,0.110938206315041,-376.974243164062,650.794372558594,29.5777263641357,-39.8008079528809,21.5215091705322,6.0,0.497263878583908,2.60650014877319,200.908843994141,0.0621478781104088,0.366789013147354,-688.222595214844,0.234536036849022,-1.25645267963409,-72.6622924804688,0.502736151218414,-0.132655844092369,346.841613769531,272.376525878906,0.633211016654968,145.932769775391,1188.12194824219,2.1690936088562,1876.34460449219,39.2907180786133,0.0717310532927513,111.953010559082
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,510.931396484375,177.507247924805,163.675567626953,4.0,37.7413101196289,0.170876055955887,-325.371459960938,300.017944335938,21.1786918640137,-27.532299041748,12.6222343444824,2.0,0.125280112028122,1.98288989067078,303.894287109375,0.227331206202507,0.520270168781281,-557.039367675781,0.0,-0.953657209873199,-47.1355857849121,0.8747199177742,-0.0806966200470924,280.214294433594,73.1771850585938,0.479729801416397,-23.6799831390381,513.633850097656,0.879346549510956,1070.67321777344,21.6093978881836,0.0369955152273178,68.744987487793
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,831.475341796875,252.924667358398,438.426635742188,1.0,44.5522041320801,0.188587740063667,-222.600357055664,385.861602783203,32.2277946472168,-17.8544540405273,12.6622838973999,0.0,0.0,0.866481304168701,304.187805175781,0.0510710850358009,0.365841031074524,-267.717315673828,0.769391775131226,-0.321978658437729,-21.4732208251953,1.0,-0.0258254427462816,527.287536621094,0.0,0.634158968925476,223.099746704102,464.068603515625,0.55812668800354,731.785949707031,15.2286939620972,0.0183152686804533,36.7019157409668
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,238.665679931641,34.9182357788086,22.0430717468262,0.0,10.5471715927124,0.5,-11.9866514205933,7.56689453125,5.21282815933228,-5.99332571029663,1.15476655960083,0.0,0.0,36.5765151977539,146.306060791016,0.198054999113083,0.613016784191132,-50.2236061096191,0.336342394351959,-0.210434973239899,-25.1118030548096,1.0,-0.105217486619949,92.359619140625,0.0,0.386983245611191,-53.9464454650879,31.7049961090088,0.13284270465374,81.9286041259766,4.83842754364014,0.0202728249132633,29.950231552124
-InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,296.883422851562,81.88720703125,162.775329589844,5.0,36.2251014709473,0.198576733469963,-143.812088012695,285.869567871094,19.1368980407715,-23.0378303527832,12.4957590103149,2.0,0.399791419506073,4.09439373016357,165.551193237305,0.125235885381699,0.334694504737854,-290.744598388672,0.944731712341309,-0.587797701358795,-46.5755348205566,0.600208580493927,-0.0941616594791412,329.082550048828,197.75032043457,0.665305495262146,163.531356811523,577.94189453125,1.1684238910675,868.686462402344,25.2626495361328,0.0510734468698502,71.8381805419922
-InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,252.239776611328,96.8633804321289,118.732788085938,2.0,33.9843444824219,0.192016020417213,-181.370742797852,222.319885253906,10.6616563796997,-25.5643463134766,12.5094003677368,3.0,0.456758350133896,6.44724178314209,208.611907958984,0.116388998925686,0.449281543493271,-390.613006591797,0.831648468971252,-0.841252148151398,-55.0572052001953,0.543241679668427,-0.118575140833855,255.711441040039,212.083557128906,0.550718486309052,47.0995330810547,478.804016113281,1.03118658065796,869.417053222656,26.94114112854,0.0580223686993122,81.9983444213867
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,372.567749023438,65.0307388305664,131.599700927734,4.0,30.4279308319092,0.241165667772293,-75.0005111694336,151.775054931641,14.8920698165894,-9.14537715911865,9.52336025238037,2.0,0.15980538725853,7.40123796463013,146.653793334961,0.164234414696693,0.330725699663162,-169.137084960938,4.21814680099487,-0.381428778171539,-20.6241588592529,0.840194642543793,-0.0465104840695858,296.776519775391,70.862548828125,0.669274270534515,150.122711181641,342.274871826172,0.77187979221344,511.411956787109,21.4765663146973,0.0484327897429466,42.1007232666016
-InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,570.843688964844,77.4000473022461,293.830261230469,3.0,49.3582382202148,0.230522707104683,-117.06428527832,444.405792236328,32.3397598266602,-9.25172233581543,15.5080289840698,0.0,0.0630951151251793,4.51673698425293,127.033866882324,0.0719977170228958,0.208496034145355,-192.133316040039,0.283028870820999,-0.315341383218765,-15.1845140457153,0.936904907226562,-0.0249217860400677,482.252868652344,38.4430160522461,0.791503965854645,355.218994140625,729.386962890625,1.1971161365509,921.520263671875,25.4527606964111,0.041774682700634,40.6372756958008
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,512.77197265625,157.624099731445,105.311019897461,0.0,33.8407592773438,0.181747555732727,-113.037330627441,75.5219345092773,8.23924160003662,-16.95458984375,7.04703760147095,0.0,0.0,12.9360504150391,307.396057128906,0.114832863211632,0.599479079246521,-220.443649291992,0.216680318117142,-0.429905772209167,-33.0645751953125,1.0,-0.0644820258021355,205.375930786133,0.0,0.400520950555801,-102.020141601562,147.281707763672,0.287226498126984,367.725341796875,13.7430238723755,0.0268014315515757,46.8076019287109
-InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,484.177673339844,97.0309906005859,289.152557373047,7.0,54.2618255615234,0.156761556863785,-242.773742675781,723.466247558594,35.0581741333008,-21.3127994537354,16.1534042358398,2.0,0.220873683691025,4.64743137359619,156.139785766602,0.118500828742981,0.251256138086319,-390.665283203125,0.0,-0.628648579120636,-34.2960090637207,0.779126286506653,-0.0551882609724998,465.296905517578,137.259017944336,0.748743832111359,309.157104492188,1164.18334960938,1.87337410449982,1554.8486328125,25.9936428070068,0.0418283045291901,60.2896537780762
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,356.502685546875,41.9420928955078,85.1520767211914,1.0,17.136344909668,0.340375989675522,-19.5746288299561,39.7409858703613,10.3636560440063,-4.08323574066162,3.66827344894409,0.0,0.0,2.99744534492493,117.648742675781,0.125258550047874,0.330008000135422,-54.9073791503906,3.4803454875946,-0.154016733169556,-11.4535894393921,1.0,-0.0321276374161243,238.853942871094,0.0,0.669991970062256,121.205207824707,111.474578857422,0.312689304351807,166.381958007812,10.2896089553833,0.0288626421242952,21.7431983947754
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,668.260620117188,156.119674682617,346.323608398438,2.0,45.841480255127,0.223976761102676,-229.522827148438,509.155364990234,23.7945194244385,-17.6447448730469,16.862024307251,0.0,0.0572374016046524,1.25020635128021,220.249099731445,0.199655324220657,0.310721009969711,-323.804107666016,0.0376733429729939,-0.456813424825668,-24.892692565918,0.942762613296509,-0.0351178869605064,488.583251953125,40.571720123291,0.689279019832611,268.334136962891,718.301574707031,1.01335895061493,1042.10571289062,23.7884521484375,0.0335600525140762,48.6811447143555
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,252.091644287109,42.9933967590332,79.0225677490234,4.0,19.3295516967773,0.258414387702942,-45.5142784118652,83.6559906005859,8.61044883728027,-9.37444019317627,7.9871621131897,2.0,0.27831095457077,8.54420375823975,123.081687927246,0.230724766850471,0.352358788251877,-130.298477172852,1.94460344314575,-0.373019069433212,-26.8371887207031,0.72168904542923,-0.076829619705677,226.226150512695,97.2162017822266,0.647641241550446,103.144470214844,239.490737915039,0.685615122318268,369.789215087891,22.8656826019287,0.0654599741101265,49.7028732299805
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,1052.58862304688,434.825653076172,745.392883300781,8.0,110.557304382324,0.109853610396385,-1492.94262695312,2559.2529296875,64.8066940307617,-44.9838600158691,36.4549140930176,2.0,0.0311033483594656,0.232952818274498,400.252410888672,0.0858671367168427,0.368428081274033,-1374.23791503906,0.138116896152496,-1.26497137546539,-41.4071655273438,0.968896627426147,-0.038114856928587,686.126220703125,33.7900123596191,0.631571888923645,285.873809814453,2355.76513671875,2.16845679283142,3730.0029296875,33.5563621520996,0.0308882743120193,74.9635314941406
-InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,,,,6.0,55.0638236999512,,,,35.3561744689941,,,2.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,547.95751953125,376.135833740234,284.739044189453,12.0,63.4551010131836,0.0923783257603645,-1166.6982421875,883.203674316406,36.3508987426758,-67.3905410766602,39.6126136779785,4.0,0.325957536697388,4.04095458984375,462.684631347656,0.0952768325805664,0.569148302078247,-1435.15539550781,0.0383130870759487,-1.76538443565369,-82.8970947265625,0.674042463302612,-0.101971708238125,350.257476806641,264.984619140625,0.430851668119431,-112.42716217041,1086.4287109375,1.33641588687897,2521.58422851562,48.7274742126465,0.0599396601319313,131.624572753906
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,286.872863769531,32.8399047851562,68.6468353271484,1.0,20.216344833374,0.538754999637604,-22.396842956543,46.8172035217285,10.6616563796997,-5.03867053985596,4.34914398193359,0.0,0.0994977280497551,17.076904296875,103.085418701172,0.156108051538467,0.323588132858276,-70.3043365478516,0.324019610881805,-0.220687374472618,-15.8165340423584,0.900502264499664,-0.0496485605835915,215.484420776367,31.6969757080078,0.676411867141724,112.39900970459,146.960556030273,0.461313456296921,217.264892578125,13.6520900726318,0.0428543090820312,29.4686241149902
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,454.137329101562,65.9551696777344,169.244644165039,5.0,32.4286880493164,0.18077327311039,-95.7677764892578,245.745468139648,22.5313129425049,-8.94823169708252,8.07268142700195,3.0,0.063584215939045,2.28941130638123,135.997314453125,0.120288386940956,0.280421853065491,-197.469909667969,0.0,-0.40717625617981,-18.4509506225586,0.936415791511536,-0.038045234978199,348.976715087891,30.8366947174072,0.719578146934509,212.979400634766,506.718811035156,1.04483699798584,704.188720703125,16.6455955505371,0.0343226529657841,35.0965461730957
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,287.781829833984,100.780982971191,99.2431259155273,4.0,27.8695163726807,0.212026298046112,-184.596435546875,181.779586791992,15.6984844207764,-24.5801696777344,10.1294641494751,4.0,0.356539040803909,6.39452600479126,225.339553833008,0.114851489663124,0.503844201564789,-412.745300292969,1.50158333778381,-0.922870934009552,-54.9596176147461,0.643460929393768,-0.122886039316654,221.901000976562,159.458724975586,0.496155798435211,-3.43855500221252,406.447021484375,0.908788442611694,819.192321777344,22.6488056182861,0.0506412163376808,77.6084213256836
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,254.719192504883,39.9805335998535,69.9869537353516,0.0,19.2583446502686,0.436047166585922,-33.044261932373,57.8448371887207,10.6616563796997,-7.20554876327515,5.26585674285889,1.0,0.231879234313965,16.2056560516357,120.563659667969,0.263501137495041,0.363566845655441,-99.6469268798828,5.6135048866272,-0.300491183996201,-21.7287578582764,0.768120765686035,-0.0655243545770645,211.0498046875,76.8942794799805,0.636433184146881,90.4861450195312,174.434524536133,0.526017606258392,274.081451416016,15.8795013427734,0.047885574400425,37.6082611083984
-InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,616.495849609375,293.191467285156,244.621719360352,3.0,41.0455169677734,0.198138728737831,-482.112243652344,402.246124267578,15.4544839859009,-35.5777778625488,27.9043006896973,2.0,0.159351482987404,1.55176067352295,399.793365478516,0.168767645955086,0.545154809951782,-657.404174804688,1.21011340618134,-0.896430730819702,-48.5135536193848,0.840648531913757,-0.0661526694893837,333.564086914062,116.861602783203,0.454845160245895,-66.2292709350586,548.499389648438,0.747929096221924,1205.90356445312,38.0500679016113,0.0518847443163395,86.5636215209961
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,344.598419189453,43.153881072998,75.5941925048828,0.0,13.8875513076782,0.491586685180664,-12.2001705169678,21.3714733123779,8.07244873046875,-4.17226314544678,2.67566657066345,0.0,0.0,34.1819496154785,125.229476928711,0.290856301784515,0.363407015800476,-35.4040222167969,7.47026538848877,-0.102739945054054,-12.1076097488403,1.0,-0.035135418176651,219.368942260742,0.0,0.636592984199524,94.1394577026367,62.0184898376465,0.179973229765892,97.4225158691406,7.76459360122681,0.022532295435667,19.8722038269043
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,408.814025878906,23.9793910980225,143.149505615234,1.0,29.0842742919922,0.266992032527924,-14.6323661804199,87.3506774902344,21.295726776123,-2.71971440315247,4.08706426620483,0.0,0.0,0.841401398181915,58.6559906005859,0.0736788734793663,0.14347842335701,-35.7922325134277,1.35446989536285,-0.0875513851642609,-6.65269374847412,1.0,-0.0162731558084488,350.158020019531,0.0,0.856521606445312,291.502044677734,213.668502807617,0.52265453338623,249.460739135742,9.99736881256104,0.0244545638561249,16.6500625610352
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,231.836288452148,37.6253318786621,126.514404296875,3.0,16.1139297485352,0.338318467140198,-43.7483825683594,147.103042602539,12.8480701446533,-14.7577486038208,12.4930667877197,2.0,0.42776483297348,11.9376726150513,92.8695755004883,0.180464118719101,0.229227438569069,-107.982940673828,6.53928232192993,-0.266531318426132,-36.4261474609375,0.57223516702652,-0.089909665286541,312.272064208984,173.30534362793,0.770772576332092,219.402481079102,363.090423583984,0.896206140518188,471.073364257812,30.836296081543,0.0761123821139336,67.2624435424805
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,220.19677734375,45.0244140625,76.8990325927734,2.0,22.7851371765137,0.338392823934555,-47.9521942138672,81.8995056152344,11.158863067627,-10.4572849273682,6.46255207061768,2.0,0.369380563497543,11.8632001876831,128.94499206543,0.205735564231873,0.369284301996231,-137.329833984375,4.37834310531616,-0.393297582864761,-29.9485187530518,0.630619466304779,-0.0857692733407021,220.230392456055,128.978591918945,0.630715668201447,91.2854080200195,234.551208496094,0.671728909015656,371.881042480469,18.5080413818359,0.0530049987137318,48.4565582275391
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,298.0546875,67.5059356689453,94.9589767456055,4.0,26.4475154876709,0.2820063829422,-93.5673675537109,131.61897277832,16.4764842987061,-14.0839586257935,6.89036893844604,2.0,0.260537505149841,8.78615570068359,167.479690551758,0.171884596347809,0.41551086306572,-232.137130737305,0.616231441497803,-0.575923502445221,-34.9417762756348,0.739462494850159,-0.0866892337799072,235.58967590332,105.014686584473,0.584489166736603,68.109977722168,326.541717529297,0.810137808322906,558.678833007812,17.094747543335,0.0424114279448986,52.0365219116211
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,579.603698730469,133.210906982422,287.448455810547,2.0,28.9723091125488,0.319197446107864,-145.30940246582,313.555145263672,17.4476909637451,-15.4815359115601,14.1620664596558,1.0,0.106353245675564,9.89942455291748,205.387725830078,0.200870364904404,0.316671669483185,-224.041473388672,2.31514883041382,-0.345432460308075,-23.869800567627,0.893646776676178,-0.0368030220270157,443.194854736328,68.9788589477539,0.683328330516815,237.807113647461,483.446746826172,0.745389640331268,707.488220214844,21.8354091644287,0.0336663499474525,45.705207824707
-InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,468.910522460938,203.928924560547,193.766082763672,5.0,46.0302734375,0.197710931301117,-337.937255859375,321.096069335938,29.5117263793945,-31.7925148010254,9.33368015289307,1.0,0.256441920995712,6.66661024093628,323.373016357422,0.176587790250778,0.512777209281921,-535.871887207031,1.05515515804291,-0.849739730358124,-50.4138412475586,0.74355810880661,-0.0799419432878494,307.257629394531,161.720138549805,0.487222820520401,-16.115364074707,509.166625976562,0.807392716407776,1045.03857421875,14.8005504608154,0.0234694425016642,65.2143936157227
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,372.260711669922,44.5727844238281,169.270645141602,3.0,37.4002380371094,0.247911497950554,-59.6053009033203,226.358474731445,25.4417610168457,-10.4528923034668,8.5028829574585,2.0,0.194993793964386,7.4767918586731,96.3877410888672,0.193568557500839,0.208436548709869,-128.895248413086,0.840070843696594,-0.278733372688293,-22.6041679382324,0.805006206035614,-0.0488810539245605,366.044342041016,90.17138671875,0.791563451290131,269.656585693359,489.49560546875,1.05852437019348,618.390869140625,18.3873119354248,0.0397621877491474,40.9914779663086
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,485.262847900391,80.5023040771484,162.555404663086,3.0,37.94189453125,0.281293779611588,-80.3318939208984,162.211303710938,19.6981048583984,-6.45233917236328,8.66443824768066,0.0,0.0157116651535034,2.17889857292175,163.287750244141,0.0861977115273476,0.331206530332565,-162.942092895508,0.20873174071312,-0.330505430698395,-13.0876750946045,0.984288334846497,-0.0265465322881937,329.721069335938,7.74598932266235,0.668793439865112,166.433334350586,329.023101806641,0.667377710342407,491.965209960938,17.5746097564697,0.0356476567685604,30.6622848510742
-InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,382.982269287109,42.3835983276367,158.549682617188,1.0,31.9031028747559,0.246498793363571,-59.5298500061035,222.690841674805,22.0108985900879,-9.54308414459229,8.26089477539062,0.0,0.145616754889488,2.56230211257935,94.5522537231445,0.115472048521042,0.210933685302734,-132.803298950195,0.631870567798615,-0.29626676440239,-21.2893695831299,0.854383230209351,-0.0474937967956066,353.703582763672,65.2735595703125,0.789066314697266,259.151306152344,496.794097900391,1.10828256607056,629.597412109375,18.4289741516113,0.0411126278340816,39.7183456420898
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,274.552917480469,39.6562347412109,71.0669403076172,2.0,18.0943431854248,0.372716456651688,-32.0263557434082,57.3936233520508,7.42565584182739,-6.87852764129639,6.12761783599854,2.0,0.174899607896805,7.76102590560913,119.176940917969,0.153498813509941,0.358156621456146,-96.2472381591797,4.56722784042358,-0.289247095584869,-20.6717014312744,0.825100421905518,-0.0621236488223076,213.573974609375,58.1980056762695,0.641843378543854,94.3970413208008,172.482238769531,0.518352389335632,268.7294921875,18.4150295257568,0.0553417839109898,39.0867309570312
-InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,751.143371582031,223.050338745117,397.627624511719,3.0,63.8545837402344,0.1786098331213,-388.675750732422,692.884948730469,38.7434158325195,-18.7396507263184,17.5130081176758,0.0,0.0465681366622448,0.0,283.119476318359,0.148414939641953,0.35936564207077,-493.349029541016,0.140023499727249,-0.626211643218994,-23.7863788604736,0.953431844711304,-0.0301922298967838,504.711730957031,36.6878280639648,0.64063435792923,221.592254638672,879.484008789062,1.11633563041687,1372.8330078125,22.2293930053711,0.0282159335911274,46.0157737731934
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,284.481201171875,42.6117286682129,88.7218322753906,3.0,21.0387229919434,0.342060387134552,-41.6664695739746,86.7537078857422,13.6432771682739,-7.66118001937866,5.52022838592529,2.0,0.215007126331329,5.36756181716919,117.582122802734,0.238686218857765,0.324454218149185,-114.973785400391,0.983333110809326,-0.317256808280945,-21.14013671875,0.784992873668671,-0.0583337545394897,244.817611694336,77.9185256958008,0.675545752048492,127.235481262207,239.386795043945,0.660560071468353,354.360565185547,15.2324295043945,0.0420321226119995,36.3725662231445
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,1.0,13.0711717605591,,,,7.24682807922363,,,0.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,516.552978515625,150.047149658203,236.916137695312,4.0,43.046272277832,0.185648679733276,-266.962890625,421.519622802734,22.795726776123,-29.0279502868652,17.2923126220703,2.0,0.169614017009735,4.42527198791504,241.208648681641,0.155233219265938,0.387755513191223,-429.156829833984,0.673698782920837,-0.689892053604126,-46.663948059082,0.830385982990265,-0.075014740228653,380.855072021484,105.510726928711,0.612244486808777,139.646438598633,677.614868164062,1.08930134773254,1106.77172851562,27.7982959747314,0.0446872152388096,74.4622421264648
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,337.3369140625,36.9206695556641,111.202819824219,1.0,25.9771022796631,0.49388512969017,-22.0025825500488,66.2704467773438,16.2628974914551,-6.18405055999756,3.52764582633972,0.0,0.123500026762486,23.4749660491943,95.9307022094727,0.261582762002945,0.249256014823914,-57.1691436767578,0.641661167144775,-0.148542150855064,-16.0679721832275,0.876499950885773,-0.0417492911219597,288.937438964844,47.5312232971191,0.750743985176086,193.006744384766,172.189987182617,0.447399944067001,229.359130859375,9.16585540771484,0.0238155741244555,25.2338275909424
-InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,720.927124023438,432.256256103516,296.852416992188,8.0,59.0562744140625,0.144153594970703,-1070.40478515625,735.101623535156,33.9497261047363,-54.2862854003906,25.6850185394287,3.0,0.155703067779541,1.10022866725922,506.226837158203,0.120115883648396,0.592855751514435,-1253.57958984375,2.89003753662109,-1.46810054779053,-63.5761184692383,0.844296932220459,-0.0744556859135628,347.651794433594,132.951507568359,0.407144278287888,-158.575042724609,860.897094726562,1.00821948051453,2114.47680664062,30.0804100036621,0.035227969288826,93.6565246582031
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,285.860321044922,213.175186157227,39.4777336120605,4.0,34.7951736450195,0.162827834486961,-433.629028320312,80.3033981323242,8.80882835388184,-41.4463157653809,8.07493686676025,2.0,0.431288868188858,5.04985809326172,424.106079101562,0.13060587644577,0.843747138977051,-862.692810058594,1.49919319152832,-1.71630322933197,-82.4562835693359,0.56871110200882,-0.164044469594955,78.5398483276367,216.785598754883,0.156252831220627,-345.566223144531,159.761367797852,0.317840754985809,1022.45416259766,16.0648612976074,0.031960591673851,98.5211486816406
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,329.3505859375,52.0257377624512,120.262351989746,3.0,27.2258949279785,0.307399660348892,-56.6076774597168,130.853927612305,18.0161056518555,-11.3024091720581,6.14938306808472,2.0,0.206529453396797,10.3652019500732,125.340270996094,0.214491844177246,0.301969438791275,-136.379058837891,0.809457540512085,-0.328564077615738,-27.2297344207764,0.793470561504364,-0.0656018033623695,289.735748291016,85.7254257202148,0.698030531406403,164.395462036133,315.2529296875,0.759506523609161,451.632019042969,14.8150768280029,0.0356924422085285,42.0448112487793
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,280.522644042969,94.3090362548828,144.89533996582,6.0,29.2631015777588,0.18759723007679,-168.070251464844,258.221252441406,18.5408973693848,-24.6616725921631,13.4792060852051,3.0,0.42643404006958,4.34884071350098,192.827392578125,0.154790803790092,0.394261330366135,-343.642028808594,1.69405090808868,-0.702621936798096,-50.4240760803223,0.57356595993042,-0.103098750114441,296.257843017578,208.562591552734,0.605738699436188,103.430450439453,527.9677734375,1.07950043678284,871.609802246094,27.5600337982178,0.0563501641154289,77.9841156005859
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,429.331268310547,53.0627136230469,131.262603759766,0.0,33.457103729248,0.288316011428833,-38.053337097168,94.1335220336914,16.9228973388672,-3.79703998565674,5.41697454452515,0.0,0.0,0.0,123.593879699707,0.105061553418636,0.287875324487686,-88.6339797973633,0.41630956530571,-0.206446602940559,-8.84407997131348,1.0,-0.020599665120244,305.737365722656,0.0,0.712124645709991,182.143493652344,219.256164550781,0.510692298412323,307.89013671875,12.6172380447388,0.0293881185352802,21.4613189697266
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,455.857543945312,76.691276550293,168.377731323242,1.0,37.3391036987305,0.302229881286621,-93.8863983154297,206.130081176758,19.1368980407715,-10.382360458374,10.5658130645752,0.0,0.0791583806276321,11.3270273208618,154.917953491211,0.0859557464718819,0.312937468290329,-189.652465820312,0.162191540002823,-0.383101880550385,-20.972583770752,0.920841634273529,-0.0423650518059731,340.126495361328,39.1869163513184,0.687062561511993,185.208541870117,416.387023925781,0.841110348701477,606.039489746094,21.3431587219238,0.0431136228144169,42.3157424926758
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,425.716796875,109.043678283691,119.022178649902,2.0,29.7335510253906,0.244399026036263,-132.820236206055,144.974517822266,14.1244487762451,-12.4524526596069,9.02938556671143,0.0,0.108563013374805,0.518266439437866,228.333877563477,0.193092212080956,0.478123635053635,-278.121215820312,1.48775994777679,-0.582376658916473,-26.0750255584717,0.891436994075775,-0.0546002462506294,249.228530883789,51.8456153869629,0.521876394748688,20.8946590423584,303.571868896484,0.635669529438019,581.693054199219,18.9072380065918,0.0395911335945129,44.9822616577148
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,946.343566894531,315.804443359375,636.328918457031,3.0,113.044410705566,0.121911883354187,-807.358642578125,1626.7841796875,66.9135894775391,-37.2421722412109,23.3211460113525,0.0,0.0301603265106678,0.0624944157898426,323.645324707031,0.104098469018936,0.33168089389801,-827.403991699219,0.294638067483902,-0.847947061061859,-38.1668357849121,0.969839692115784,-0.0391144528985023,652.127868652344,29.4296379089355,0.66831910610199,328.482543945312,1667.17443847656,1.70856761932373,2494.57836914062,23.9001693725586,0.0244935713708401,62.0670051574707
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,284.248962402344,104.453567504883,177.87060546875,8.0,32.9958953857422,0.148254826664925,-277.097625732422,471.860595703125,20.2941055297852,-32.452320098877,19.2568893432617,5.0,0.465035617351532,2.27150559425354,196.584487915039,0.0891048386693001,0.369977414608002,-521.505310058594,0.0504400841891766,-0.981487393379211,-61.0761566162109,0.534964382648468,-0.114947006106377,334.757385253906,247.092895507812,0.630022585391998,138.172897338867,888.054626464844,1.67134320735931,1409.55993652344,36.2419967651367,0.0682084336876869,97.3181533813477
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,509.156219482422,191.634872436523,67.6051788330078,0.0,40.3743438720703,0.124163895845413,-266.011413574219,93.8438262939453,12.105655670166,-29.9245491027832,3.69736170768738,0.0,0.0,6.56985950469971,376.377349853516,0.163230746984482,0.739217817783356,-522.455383300781,0.0,-1.02612006664276,-58.7728233337402,1.0,-0.115431807935238,132.778854370117,0.0,0.260782152414322,-243.598510742188,184.312438964844,0.361995875835419,706.767883300781,7.26174306869507,0.0142623083665967,66.0345687866211
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,509.049652099609,66.9813461303711,192.15022277832,1.0,15.3763437271118,0.154963120818138,-44.3610458374023,127.259086608887,10.3636560440063,-6.56960248947144,7.77653360366821,0.0,0.0,7.34418535232544,131.581161499023,0.0855061486363411,0.258483916521072,-87.1448287963867,2.11477661132812,-0.171191215515137,-12.9056224822998,1.0,-0.0253523830324411,377.468505859375,0.0,0.741516053676605,245.887344360352,249.993453979492,0.491098344326019,337.138275146484,15.2765712738037,0.0300099831074476,28.1821937561035
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,318.647644042969,31.2521152496338,82.6930236816406,0.0,16.1783447265625,0.546015024185181,-15.7098379135132,41.5681953430176,10.9596557617188,-4.12360382080078,3.67179536819458,0.0,0.0560199655592442,10.3251256942749,92.5830535888672,0.141729697585106,0.274273335933685,-46.539722442627,0.454635232686996,-0.137871935963631,-12.2160005569458,0.943980038166046,-0.0361893773078918,244.974548339844,18.9099655151367,0.725726664066315,152.391494750977,123.144004821777,0.364808857440948,169.683731079102,10.8775367736816,0.0322242379188538,23.0935363769531
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,509.918640136719,44.3971099853516,215.619918823242,1.0,40.1250305175781,0.205598652362823,-35.1810150146484,170.86083984375,27.8549671173096,-5.0569543838501,6.45096921920776,0.0,0.0,3.14879775047302,87.0670471191406,0.0567370988428593,0.170746937394142,-68.9933929443359,0.173209428787231,-0.135302737355232,-9.91717910766602,1.0,-0.0194485522806644,422.851593017578,0.0,0.829253077507019,335.784545898438,335.07470703125,0.657114028930664,404.068084716797,12.6509771347046,0.0248097945004702,22.5681571960449
-InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,373.332122802734,94.7214660644531,198.496292114258,7.0,44.731861114502,0.160570204257965,-225.183334350586,471.889404296875,28.2301406860352,-21.4065990447998,14.1628475189209,5.0,0.310554087162018,0.905425667762756,174.925567626953,0.0888064578175545,0.323041379451752,-415.854217529297,0.622772097587585,-0.767973065376282,-39.532341003418,0.689445912837982,-0.073005810379982,366.570281982422,168.16374206543,0.676958620548248,191.644729614258,871.455261230469,1.60934793949127,1287.30944824219,26.1550445556641,0.0483014658093452,65.687385559082
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,411.273712158203,114.758331298828,173.77604675293,4.0,22.168758392334,0.223942279815674,-202.105255126953,306.043579101562,10.3912420272827,-19.7512626647949,14.7554235458374,3.0,0.234346702694893,4.73219537734985,213.641418457031,0.168795615434647,0.397728472948074,-376.252014160156,1.08291244506836,-0.700454711914062,-36.7702102661133,0.765653312206268,-0.0684537589550018,323.512542724609,125.880256652832,0.602271556854248,109.871124267578,569.750244140625,1.06068336963654,946.002258300781,27.4696350097656,0.0511392243206501,64.2398452758789
-InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,491.396331787109,87.0268859863281,183.784042358398,3.0,39.1194801330566,0.233412593603134,-102.393898010254,216.236206054688,23.1405181884766,-10.755500793457,8.03549289703369,0.0,0.0557242929935455,6.68056201934814,167.232376098633,0.199045017361641,0.321356624364853,-196.76188659668,0.0751163735985756,-0.378101050853729,-20.6679553985596,0.944275677204132,-0.039715901017189,353.16259765625,28.9986419677734,0.678643345832825,185.930221557617,415.523254394531,0.798476696014404,612.28515625,15.4411430358887,0.0296719670295715,36.1091003417969
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,,,,7.0,36.6379318237305,,,,20.7040691375732,,,2.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,435.189117431641,116.665260314941,106.958023071289,2.0,34.3479309082031,0.264956295490265,-132.450561523438,121.429893493652,10.4520702362061,-14.5851278305054,9.72111320495605,2.0,0.0797209739685059,4.99430847167969,246.707901000977,0.10936301201582,0.521704435348511,-280.088531494141,2.45804333686829,-0.592293262481689,-30.8426532745361,0.920279026031494,-0.06522186845541,226.18034362793,37.6991119384766,0.478295534849167,-20.5275592803955,256.783477783203,0.543010950088501,536.872009277344,20.5568943023682,0.0434709340333939,51.3995475769043
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,353.032684326172,59.5727462768555,65.0593338012695,0.0,19.6915512084961,0.243821561336517,-30.9601764678955,33.811580657959,8.90844917297363,-4.74865102767944,3.36625647544861,0.0,0.0,7.72146224975586,168.745697021484,0.243258088827133,0.477988839149475,-87.6977615356445,4.80428743362427,-0.248412579298019,-13.4510231018066,1.0,-0.038101352751255,184.287002563477,0.0,0.522011160850525,15.5413112640381,95.7746429443359,0.271291136741638,183.472396850586,9.53525447845459,0.0270095504820347,22.9862766265869
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,477.717407226562,109.198883056641,205.267028808594,4.0,33.6631011962891,0.216043516993523,-157.726470947266,296.486938476562,21.0528984069824,-15.2737293243408,8.89621829986572,0.0,0.148108497262001,1.13824474811554,194.729339599609,0.203545659780502,0.347251892089844,-281.266357421875,0.153629675507545,-0.501569330692291,-27.2369403839111,0.85189151763916,-0.0485703833401203,366.043243408203,83.0551834106445,0.652748107910156,171.313903808594,528.711547851562,0.942826986312866,809.977905273438,15.8642168045044,0.0282899290323257,43.1011581420898
-InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,322.430603027344,65.6137619018555,143.143310546875,5.0,35.0611038208008,0.213853999972343,-101.567428588867,221.580017089844,20.5208988189697,-14.6343107223511,8.07979965209961,1.0,0.294307291507721,4.77481031417847,143.606582641602,0.174916356801987,0.314306765794754,-222.297134399414,0.660106062889099,-0.486534059047699,-32.0296096801758,0.705692708492279,-0.0701021030545235,313.292846679688,134.468826293945,0.685693264007568,169.686264038086,484.964569091797,1.06142520904541,707.261657714844,17.6839790344238,0.0387043170630932,49.7135925292969
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,,,,3.0,26.0267581939697,,,,12.0112419128418,,,2.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,326.882049560547,110.269058227539,100.739128112793,5.0,26.490758895874,0.211434304714203,-180.887100219727,165.254043579102,13.9892416000366,-19.7498512268066,11.803337097168,1.0,0.28839099407196,7.44848299026489,240.051284790039,0.209901332855225,0.522581934928894,-393.783874511719,1.41923952102661,-0.857251584529877,-42.99462890625,0.71160900592804,-0.0935975611209869,219.304992675781,132.474212646484,0.477418094873428,-20.7462844848633,359.751373291016,0.783164143562317,753.535217285156,25.6953868865967,0.0559378191828728,68.6900177001953
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,333.553039550781,49.0848236083984,65.977180480957,1.0,21.5947227478027,0.458673775196075,-32.3804054260254,43.523998260498,14.8452768325806,-8.35026264190674,3.02122807502747,0.0,0.0166707988828421,2.59373903274536,144.704238891602,0.0936203524470329,0.42659455537796,-95.458869934082,0.194319427013397,-0.281417012214661,-24.6169452667236,0.983329176902771,-0.0725718513131142,194.503662109375,5.65486669540405,0.57340544462204,49.7994155883789,128.310684204102,0.378265589475632,223.769546508789,8.90671539306641,0.0262573920190334,33.5236625671387
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,223.975723266602,32.0497817993164,75.4818572998047,3.0,18.3139305114746,0.366119414567947,-34.5198707580566,81.2992782592773,12.55006980896,-9.0999116897583,6.31912469863892,2.0,0.316980957984924,7.60103893280029,97.7365341186523,0.194774657487869,0.298049777746201,-105.26912689209,7.78171920776367,-0.321020603179932,-27.7503852844238,0.683019042015076,-0.0846254304051399,230.183639526367,103.944450378418,0.701950252056122,132.447113037109,247.92399597168,0.756049811840057,353.193115234375,19.2703132629395,0.0587652549147606,47.0206985473633
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,574.913879394531,94.6089324951172,342.51220703125,6.0,44.5110664367676,0.166259571909904,-184.754241943359,668.86474609375,36.6909332275391,-17.5312328338623,13.5934772491455,0.0,0.130435317754745,0.677088379859924,143.097244262695,0.140999615192413,0.216436430811882,-279.443176269531,0.0,-0.422661423683167,-26.5162162780762,0.869564712047577,-0.0401061214506626,518.054138183594,86.2374877929688,0.783563554286957,374.956878662109,1011.66656494141,1.53015875816345,1291.10974121094,20.5603103637695,0.0310977343469858,47.0765266418457
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,292.154083251953,53.4045867919922,98.4221954345703,3.0,23.167516708374,0.315609008073807,-66.5068435668945,122.569053649902,14.7364835739136,-12.0338563919067,7.79797792434692,2.0,0.250213295221329,7.84668684005737,137.057998657227,0.168862283229828,0.351746797561646,-170.683731079102,2.48042464256287,-0.438044220209122,-30.8837909698486,0.749786734580994,-0.0792604237794876,252.591583251953,97.4954986572266,0.648253202438354,115.533584594727,314.562286376953,0.807295322418213,485.246002197266,20.0127983093262,0.0513610169291496,50.8965911865234
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,562.707702636719,128.444961547852,206.926559448242,2.0,20.7615165710449,0.293639183044434,-110.749038696289,178.418197631836,13.118483543396,-12.8330984115601,11.4746332168579,2.0,0.028327826410532,2.94910001754761,221.796142578125,0.163795292377472,0.382993042469025,-191.239181518555,2.579922914505,-0.330227911472321,-22.1599311828613,0.971672177314758,-0.0382653176784515,357.316558837891,16.4050045013428,0.617006957530975,135.520416259766,308.088897705078,0.532001614570618,499.328063964844,19.8141613006592,0.0342146903276443,41.9740943908691
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,,,0.0,34.1111717224121,,,,9.88482761383057,,,0.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,420.0205078125,138.216751098633,104.154815673828,3.0,38.1115493774414,0.228440493345261,-181.79377746582,136.992767333984,11.4884490966797,-18.8716163635254,8.16159820556641,1.0,0.146841645240784,4.0234203338623,280.750061035156,0.148967191576958,0.570268034934998,-369.265014648438,0.84326708316803,-0.75006228685379,-38.3325996398926,0.853158354759216,-0.077862337231636,211.562408447266,72.2919769287109,0.429731965065002,-69.1876525878906,278.263854980469,0.565217971801758,647.528869628906,16.5780849456787,0.0336739085614681,54.9106826782227
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,214.304824829102,42.280891418457,53.3389434814453,2.0,15.6091718673706,0.39274725317955,-37.097095489502,46.799388885498,9.29282760620117,-8.40983581542969,6.25706100463867,1.0,0.306960582733154,14.5852346420288,136.731994628906,0.250124216079712,0.442176997661591,-119.968139648438,9.56147384643555,-0.387964427471161,-27.1965293884277,0.693039417266846,-0.087950736284256,172.492584228516,94.9197540283203,0.557823002338409,35.7605857849121,151.344345092773,0.489431798458099,271.312469482422,20.2346820831299,0.0654368549585342,47.4312133789062
-InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,300.213104248047,134.438842773438,162.157806396484,8.0,37.6026878356934,0.138348758220673,-381.872894287109,460.608459472656,22.7653121948242,-35.3900375366211,19.3245182037354,5.0,0.448752641677856,3.65239453315735,246.854843139648,0.083375409245491,0.453271627426147,-701.190002441406,0.141590386629105,-1.28751587867737,-64.9827194213867,0.551247358322144,-0.119320422410965,297.752044677734,244.393768310547,0.546728372573853,50.8971977233887,845.763244628906,1.55297935009003,1546.95324707031,35.4834289550781,0.0651542022824287,100.466148376465
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,328.497009277344,52.5252571105957,97.6129608154297,1.0,16.6963443756104,0.513765335083008,-30.4695510864258,56.6246223449707,9.70365619659424,-8.23304843902588,7.2221040725708,0.0,0.152214884757996,30.3017425537109,135.557189941406,0.245679840445518,0.349846035242081,-78.6358184814453,12.3466272354126,-0.202943339943886,-21.2478523254395,0.847785115242004,-0.0548364594578743,251.919540405273,58.9797286987305,0.650153994560242,116.362342834473,146.136840820312,0.377149969339371,224.772659301758,18.6388072967529,0.0481030382215977,39.886661529541
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,342.574920654297,52.672966003418,93.3278884887695,1.0,25.0699291229248,0.425906836986542,-46.1534652709961,81.7764053344727,10.9320697784424,-6.19707441329956,7.28198385238647,1.0,0.103443123400211,8.42989349365234,137.851043701172,0.242122560739517,0.360771626234055,-120.788787841797,4.77777242660522,-0.316117793321609,-16.2184371948242,0.896556854248047,-0.0424454659223557,244.249542236328,39.5256767272949,0.639228403568268,106.398483276367,214.018005371094,0.560109078884125,334.806793212891,19.0577659606934,0.0498763062059879,35.2762031555176
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,306.71142578125,22.8489856719971,71.2229156494141,1.0,13.6163444519043,0.479591101408005,-7.92043733596802,24.6889152526855,10.3636560440063,-2.34434056282043,2.31813073158264,0.0,0.0,1.94926714897156,74.4966812133789,0.128855422139168,0.242888510227203,-25.8237438201904,2.6424560546875,-0.0841955691576004,-7.64347362518311,1.0,-0.0249207317829132,232.214752197266,0.0,0.757111489772797,157.718063354492,80.4955825805664,0.26244729757309,106.319328308105,7.55801868438721,0.0246421173214912,15.2014923095703
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,690.291015625,200.866058349609,348.941040039062,2.0,38.9811019897461,0.237873703241348,-279.580017089844,485.681610107422,19.0188980102539,-17.1860103607178,10.7842025756836,1.0,0.0690485015511513,5.79886341094971,270.895233154297,0.190481677651405,0.365339130163193,-377.0517578125,0.179711759090424,-0.508505642414093,-23.177677154541,0.930951476097107,-0.0312582552433014,470.594543457031,51.1987571716309,0.634660840034485,199.699310302734,655.0078125,0.883367240428925,1032.0595703125,14.543966293335,0.0196145195513964,37.7216415405273
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,382.509765625,69.1927947998047,126.646438598633,1.0,29.023136138916,0.335337489843369,-63.6697044372559,116.537292480469,11.0948629379272,-10.0081987380981,9.57614898681641,1.0,0.135643973946571,7.47767400741577,156.354736328125,0.134866386651993,0.353314280509949,-143.874221801758,3.90841221809387,-0.325112104415894,-22.6154937744141,0.86435604095459,-0.0511041544377804,286.182525634766,60.027515411377,0.646685719490051,129.82780456543,263.338928222656,0.595066130161285,407.213134765625,21.6391925811768,0.0488980114459991,44.2546844482422
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,293.520324707031,28.9413585662842,57.2128257751465,1.0,11.3247575759888,0.405615746974945,-10.9879350662231,21.7215366363525,8.47524166107178,-3.3826060295105,2.17404365539551,0.0,0.0,3.93035578727722,98.6008682250977,0.281850904226303,0.335925161838531,-37.4350051879883,1.29498624801636,-0.127538040280342,-11.5242652893066,1.0,-0.0392622388899326,194.919464111328,0.0,0.664074838161469,96.3185958862305,74.0035171508789,0.252124011516571,111.438522338867,7.4067907333374,0.0252343378961086,18.9310550689697
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,624.522094726562,148.580902099609,326.518218994141,3.0,50.0242385864258,0.204955026507378,-248.480072021484,546.054504394531,35.6897621154785,-21.5677032470703,18.1716079711914,0.0,0.0939426645636559,2.27054882049561,215.561340332031,0.182491928339005,0.312736630439758,-360.495178222656,5.00848245620728,-0.523006856441498,-31.2904472351074,0.906057357788086,-0.0453962162137032,473.713012695312,64.7522659301758,0.687263369560242,258.151672363281,792.216552734375,1.14934861660004,1152.71166992188,26.3633899688721,0.038248036056757,57.6538352966309
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,662.768371582031,153.940490722656,310.180816650391,3.0,47.5914459228516,0.254213362932205,-219.367156982422,442.011596679688,29.2665538787842,-8.15918731689453,15.5303897857666,0.0,0.0271497014909983,0.0,225.962875366211,0.0930694490671158,0.331681579351425,-321.999969482422,0.0,-0.472650468349457,-11.9765338897705,0.972850322723389,-0.0175798591226339,455.301605224609,18.4961261749268,0.668318390846252,229.338714599609,648.810607910156,0.952362239360809,970.810546875,22.7964172363281,0.0334619209170341,34.7729530334473
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,303.664947509766,64.5808258056641,101.323112487793,4.0,23.6007232666016,0.290560126304626,-74.3362426757812,116.628723144531,15.9212770462036,-12.4217824935913,5.82047700881958,1.0,0.254467934370041,7.27356910705566,158.553283691406,0.205271109938622,0.38926637172699,-182.503936767578,0.34859699010849,-0.448067963123322,-30.4968910217285,0.745532095432281,-0.0748733431100845,248.759780883789,103.648109436035,0.61073362827301,90.2064971923828,286.336791992188,0.702989459037781,468.840728759766,14.2899341583252,0.0350834168493748,44.7868270874023
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,343.020263671875,95.5276260375977,168.851867675781,4.0,35.0678939819336,0.190218016505241,-183.203125,323.824554443359,18.3141040802002,-18.89035987854,18.8519649505615,4.0,0.332877039909363,3.01737666130066,185.786911010742,0.114248722791672,0.361327677965164,-356.302612304688,5.02197504043579,-0.692955136299133,-36.7389183044434,0.667122960090637,-0.0714516788721085,328.391571044922,171.158218383789,0.638672351837158,142.60466003418,629.790161132812,1.22484743595123,986.0927734375,36.6642456054688,0.0713064596056938,73.4031600952148
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,285.765869140625,51.0885276794434,30.5736083984375,0.0,7.88000011444092,0.5,-6.72996425628662,4.02750492095947,0.839999973773956,-3.36498212814331,2.01375246047974,0.0,0.0,42.0889625549316,178.777572631836,0.5,0.625608503818512,-23.5506210327148,11.1642713546753,-0.0824122950434685,-11.7753105163574,1.0,-0.0412061475217342,106.988311767578,0.0,0.374391496181488,-71.7892532348633,14.0937213897705,0.0493191219866276,37.644344329834,7.04686069488525,0.0246595609933138,18.822172164917
-InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,1055.45983886719,605.758117675781,728.748168945312,7.0,102.603340148926,0.113147720694542,-1965.07189941406,2364.05004882812,57.3606605529785,-65.5257797241211,48.2855796813965,2.0,0.0863467752933502,0.13996396958828,524.371337890625,0.0908816307783127,0.453919261693954,-1701.05419921875,0.0182728357613087,-1.47250854969025,-56.7220458984375,0.913653254508972,-0.0491011403501034,630.837036132812,99.7485122680664,0.546080708503723,106.465690612793,2046.42749023438,1.77147924900055,3747.48168945312,41.7981567382812,0.0361823551356792,98.5202026367188
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,661.8681640625,580.872802734375,271.059509277344,12.0,63.4551010131836,0.0908154621720314,-1823.16162109375,850.763366699219,36.3508987426758,-104.146690368652,29.4143905639648,4.0,0.282917767763138,9.49697208404541,629.330078125,0.0951677933335304,0.681829750537872,-1975.25256347656,0.13394233584404,-2.14003109931946,-112.834770202637,0.71708220243454,-0.122247621417046,293.671691894531,261.133605957031,0.318170249462128,-335.658386230469,921.7353515625,0.998627901077271,2896.98779296875,31.8681831359863,0.0345266759395599,144.70295715332
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,416.050354003906,90.3568649291992,157.071441650391,4.0,34.115894317627,0.222961068153381,-122.733345031738,213.352951049805,30.232105255127,-18.1319465637207,10.9305095672607,1.0,0.1635861992836,3.94949984550476,181.650436401367,0.242115512490273,0.365184009075165,-246.739044189453,5.4329047203064,-0.496035993099213,-36.4518623352051,0.8364138007164,-0.0732816159725189,315.771209716797,81.3713150024414,0.634815990924835,134.120788574219,428.917694091797,0.862281918525696,675.65673828125,21.9743347167969,0.0441764742136002,58.426197052002
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,386.795196533203,70.7209243774414,119.877914428711,0.0,25.8719291687012,0.321401596069336,-69.4284820556641,117.687126159668,14.7640695571899,-10.56321144104,7.91024208068848,0.0,0.11402602493763,7.99985551834106,161.989837646484,0.162219822406769,0.371045917272568,-159.029449462891,0.918287038803101,-0.364264994859695,-24.1955699920654,0.885973989963531,-0.0554211735725403,274.58642578125,49.7810554504395,0.62895405292511,112.596580505371,269.568298339844,0.617459833621979,428.597747802734,18.1188087463379,0.0415020473301411,42.3143768310547
-InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,411.273712158203,114.758331298828,173.77604675293,5.0,34.0115165710449,0.223942279815674,-202.105255126953,306.043579101562,21.2084846496582,-19.7512626647949,14.7554235458374,1.0,0.234346702694893,4.73219537734985,213.641418457031,0.168795615434647,0.397728472948074,-376.252014160156,1.08291244506836,-0.700454711914062,-36.7702102661133,0.765653312206268,-0.0684537589550018,323.512542724609,125.880256652832,0.602271556854248,109.871124267578,569.750244140625,1.06068336963654,946.002258300781,27.4696350097656,0.0511392243206501,64.2398452758789
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,297.333465576172,33.6498260498047,73.1199417114258,1.0,19.4211368560791,0.505981922149658,-20.0992126464844,43.6749114990234,9.17886257171631,-4.16459465026855,4.40141773223877,1.0,0.0900456011295319,14.8874959945679,102.981376647949,0.207780539989471,0.315162509679794,-61.5112991333008,3.35546779632568,-0.188248157501221,-12.7452573776245,0.909954428672791,-0.0390053726732731,223.775054931641,29.4229793548584,0.684837520122528,120.793678283691,133.661972045898,0.409056901931763,195.173278808594,13.4700269699097,0.0412234477698803,26.2152843475342
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,306.279296875,49.3192367553711,76.0264739990234,2.0,16.1783447265625,0.564998209476471,-34.1352462768555,52.6200828552246,10.3636560440063,-9.45327472686768,3.9637176990509,1.0,0.134906783699989,18.761531829834,139.303359985352,0.303674966096878,0.39346569776535,-96.4158248901367,4.42038631439209,-0.272328794002533,-26.701000213623,0.865093231201172,-0.0754176154732704,214.738586425781,47.7626647949219,0.60653430223465,75.4352264404297,148.626693725586,0.419799655675888,245.042510986328,11.1956157684326,0.0316222831606865,37.8966178894043
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,265.070465087891,43.1271514892578,98.1583251953125,4.0,25.3031024932861,0.262275755405426,-64.6293487548828,147.097793579102,16.9228973388672,-11.2477073669434,7.50798797607422,3.0,0.294799566268921,6.78960800170898,114.736610412598,0.140327051281929,0.305248290300369,-171.941619873047,0.260763019323349,-0.45743802189827,-29.9236965179443,0.705200433731079,-0.079609788954258,261.143005371094,110.809143066406,0.694751679897308,146.406387329102,391.342834472656,1.04113876819611,563.284484863281,19.9744491577148,0.0531405508518219,49.8981437683105
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,477.614807128906,127.062141418457,200.966888427734,2.0,36.9703102111816,0.337852209806442,-130.949172973633,207.114776611328,15.5316905975342,-14.8602981567383,14.4841146469116,1.0,0.166085302829742,12.200249671936,221.850311279297,0.21260978281498,0.387350291013718,-228.63703918457,8.01923561096191,-0.399199932813644,-25.9460582733154,0.833914697170258,-0.0453017763793468,350.887878417969,95.1233978271484,0.61264967918396,129.037582397461,361.6220703125,0.631391584873199,590.259094238281,25.2892417907715,0.044154979288578,51.2353019714355
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,813.220031738281,325.384857177734,484.443206787109,4.0,49.9838600158691,0.170793071389198,-593.964233398438,884.312622070312,27.6121406555176,-31.8883800506592,25.6660270690918,0.0,0.0963262617588043,1.05062246322632,361.577087402344,0.161237567663193,0.401794970035553,-660.0302734375,1.88123118877411,-0.733444809913635,-35.4352951049805,0.903673708438873,-0.0393767282366753,538.327392578125,86.6844329833984,0.598205029964447,176.750274658203,982.673889160156,1.09197580814362,1642.70422363281,28.5208358764648,0.0316931791603565,63.956127166748
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,329.796234130859,29.6940269470215,79.0715408325195,0.0,20.7479305267334,0.139904662966728,-13.1043510437012,34.8952751159668,10.9320697784424,-1.77583074569702,3.50030946731567,0.0,0.0,4.71219968795776,90.0374908447266,0.140554934740067,0.273009449243546,-39.7346878051758,2.75489544868469,-0.120482534170151,-5.38462972640991,1.0,-0.016327140852809,239.758758544922,0.0,0.726990580558777,149.721267700195,105.808586120605,0.320830166339874,145.543273925781,10.6135520935059,0.0321821495890617,15.9981813430786
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,158.2119140625,61.0573043823242,19.9919605255127,2.0,10.8175859451294,0.382776528596878,-52.4282188415527,17.1665420532227,3.98441410064697,-11.5431566238403,4.29196548461914,1.0,0.444268971681595,13.026743888855,214.468292236328,0.354477733373642,0.75333571434021,-184.157989501953,8.27170276641846,-0.646868526935577,-40.5461883544922,0.555730998516083,-0.14242148399353,70.2232360839844,126.479614257812,0.246664300560951,-144.245056152344,60.2987480163574,0.211803808808327,244.456726074219,15.0758457183838,0.0529550202190876,55.6220359802246
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,256.701690673828,22.458869934082,43.4368896484375,0.0,11.0407581329346,0.293559193611145,-7.55177068710327,14.6056079864502,6.559241771698,-1.9536851644516,2.4365508556366,0.0,0.0,6.96095895767212,87.4901504516602,0.181896656751633,0.34082418680191,-29.4184684753418,4.86492729187012,-0.114601768553257,-7.61072158813477,1.0,-0.0296481158584356,169.211547851562,0.0,0.65917581319809,81.7213973999023,56.8971977233887,0.221647158265114,86.3156661987305,9.49175930023193,0.036975834518671,17.102481842041
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,642.796447753906,166.845016479492,357.631042480469,3.0,59.7962036132812,0.189779549837112,-259.951446533203,557.203979492188,34.4417953491211,-27.3388557434082,15.7825593948364,0.0,0.112413585186005,0.805301189422607,230.38298034668,0.166522175073624,0.318117499351501,-358.946228027344,0.534163534641266,-0.495640248060226,-37.7500495910645,0.887586414813995,-0.0521260350942612,493.824188232422,81.4107284545898,0.681882500648499,263.441223144531,769.398559570312,1.06240117549896,1128.3447265625,21.7928791046143,0.0300920493900776,59.5429267883301
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,492.069305419922,116.904457092285,159.724670410156,1.0,31.869930267334,0.305756390094757,-118.483322143555,161.881866455078,12.6080703735352,-12.5808753967285,12.1270732879639,1.0,0.0644278004765511,4.3363823890686,222.270645141602,0.122446238994598,0.42260354757309,-225.272552490234,3.69475102424622,-0.428311109542847,-23.9200401306152,0.93557220697403,-0.0454792156815529,303.684814453125,33.8861503601074,0.57739645242691,81.4141616821289,307.786254882812,0.58519458770752,533.058837890625,23.0572242736816,0.0438387431204319,46.9772644042969
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,287.282836914062,83.7540283203125,18.3174457550049,0.0,10.2177934646606,0.216338753700256,-64.599365234375,14.1282205581665,5.54220676422119,-12.6278448104858,4.11067867279053,0.0,0.100797511637211,8.29987907409668,262.152191162109,0.557038903236389,0.820542931556702,-202.197616577148,7.86563682556152,-0.632883608341217,-39.5254707336426,0.899202466011047,-0.123715706169605,57.3340644836426,32.2034187316895,0.179457068443298,-204.818130493164,44.2216835021973,0.138414978981018,246.419311523438,12.8665266036987,0.0402725525200367,52.3919944763184
-InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,481.889739990234,168.192138671875,148.147079467773,2.0,36.6409301757812,0.186718568205833,-243.280426025391,214.286376953125,16.1590690612793,-20.4744491577148,13.3079538345337,1.0,0.143216341733932,8.39638423919678,299.039916992188,0.322192192077637,0.531682848930359,-432.544372558594,0.0,-0.769049227237701,-36.4028778076172,0.85678368806839,-0.0647230818867683,263.400482177734,80.5506591796875,0.468317151069641,-35.6394309997559,380.993927001953,0.677394330501556,813.538269042969,23.6610908508301,0.0420686192810535,60.0639686584473
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,243.662460327148,26.2719268798828,33.0994720458984,0.0,6.46437883377075,0.5,-6.97099781036377,8.78261947631836,4.53562116622925,-3.48549890518188,1.56052386760712,0.0,0.0,26.3144702911377,107.820983886719,0.333176523447037,0.442501395940781,-28.6092376708984,3.37390065193176,-0.117413401603699,-14.3046188354492,1.0,-0.0587067008018494,135.841491699219,0.0,0.557498574256897,28.0205020904541,36.0442047119141,0.147926777601242,64.6534423828125,6.40444898605347,0.0262841023504734,20.7090682983398
-InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,581.049011230469,119.167427062988,451.452392578125,2.0,52.2846870422363,0.134424090385437,-318.668975830078,1207.24169921875,29.9453125,-34.9171981811523,29.8744659423828,1.0,0.230799928307533,4.37185621261597,157.755355834961,0.0814542099833488,0.208838567137718,-421.858093261719,1.78932046890259,-0.558461129665375,-46.2238311767578,0.769200086593628,-0.061191700398922,597.638427734375,174.344833374023,0.791161417961121,439.883087158203,1598.16198730469,2.11566710472107,2020.02001953125,39.5481986999512,0.0523544102907181,85.7720336914062
-InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,432.416839599609,95.4702835083008,143.616973876953,2.0,34.2215156555176,0.286995559930801,-100.60871887207,151.346786499023,14.078483581543,-12.1833782196045,11.8166217803955,2.0,0.115649610757828,5.61260414123535,195.249526977539,0.117761731147766,0.399311453104019,-205.758331298828,3.5690290927887,-0.420803368091583,-24.9166412353516,0.884350419044495,-0.0509578734636307,293.715972900391,56.5486679077148,0.600688517093658,98.4664459228516,309.524475097656,0.633019030094147,515.282775878906,24.166576385498,0.0494238883256912,49.0832176208496
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,297.069793701172,61.5617942810059,73.3542327880859,1.0,19.1667575836182,0.365456938743591,-60.4265174865723,72.0014877319336,7.15524196624756,-10.7052593231201,6.8961353302002,2.0,0.191226854920387,10.4598379135132,167.602111816406,0.221953719854355,0.456297129392624,-164.511322021484,4.6940279006958,-0.447882443666458,-29.145092010498,0.808773159980774,-0.0793475732207298,199.707046508789,70.2393798828125,0.543702900409698,32.1049346923828,196.024200439453,0.533676326274872,360.535522460938,18.7747421264648,0.0511142760515213,47.9198341369629
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,435.210479736328,318.862854003906,264.586090087891,9.0,52.3251037597656,0.135082826018333,-773.4775390625,641.816345214844,26.3368988037109,-66.0604248046875,27.6402740478516,3.0,0.430232167243958,14.7725019454956,417.448120117188,0.121322743594646,0.546513736248016,-1012.61944580078,1.52999007701874,-1.32569873332977,-86.4848251342773,0.569767832756042,-0.113223999738693,346.390167236328,328.627807617188,0.453486263751984,-71.0579528808594,840.251525878906,1.10003852844238,1852.87097167969,36.1860275268555,0.0473739355802536,122.670852661133
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,380.433898925781,34.2914581298828,110.438499450684,3.0,24.7147235870361,0.279443323612213,-22.9676704406738,73.9692916870117,14.0052766799927,-2.5318922996521,5.49487543106079,0.0,0.0,2.0658016204834,90.1377563476562,0.130058914422989,0.236934080719948,-60.3722991943359,0.785314083099365,-0.158693268895149,-6.65527534484863,1.0,-0.0174939073622227,290.296142578125,0.0,0.763065934181213,200.158401489258,194.434020996094,0.511084854602814,254.80632019043,14.4437055587769,0.037966400384903,21.0989799499512
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,2.0,40.0155143737793,,,,15.9924840927124,,,5.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,662.022033691406,418.753356933594,87.6369781494141,1.0,40.2019996643066,0.161628842353821,-759.677795410156,158.985870361328,5.15799999237061,-68.4490127563477,15.9604272842407,0.0,0.0696855634450912,7.71003532409668,588.458129882812,0.125341817736626,0.826937854290009,-1067.54626464844,0.23650985956192,-1.50018227100372,-96.1887969970703,0.930314421653748,-0.135170459747314,123.15291595459,49.5890159606934,0.173062115907669,-465.305236816406,223.416809082031,0.313959151506424,1290.96313476562,22.4285831451416,0.0315180346369743,118.617385864258
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,697.708312988281,295.260162353516,268.074523925781,3.0,44.2943077087402,0.200345665216446,-422.289031982422,383.407409667969,17.0856914520264,-30.3086681365967,16.5754108428955,1.0,0.0704117193818092,9.27733325958252,393.388458251953,0.143894895911217,0.524129211902618,-562.634765625,0.941262483596802,-0.749623715877533,-40.3816070556641,0.929588258266449,-0.053802240639925,357.167785644531,52.8479537963867,0.475870788097382,-36.2206497192383,510.831024169922,0.680603265762329,1073.4658203125,22.0841693878174,0.029423737898469,62.4657783508301
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,569.454772949219,167.787353515625,263.616058349609,2.0,43.4754447937012,0.247099101543427,-234.362258911133,368.214019775391,26.9245548248291,-19.8346481323242,10.7732772827148,1.0,0.133003294467926,0.38000351190567,255.456787109375,0.189398601651192,0.388933748006821,-356.817291259766,0.214427903294563,-0.54325544834137,-30.198314666748,0.866996705532074,-0.0459770299494267,401.356292724609,87.3583068847656,0.611066222190857,145.899520874023,560.607055664062,0.853525996208191,917.42431640625,16.4023494720459,0.0249726288020611,46.6006622314453
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,347.650970458984,81.311767578125,113.181045532227,3.0,33.3451385498047,0.246772617101669,-99.6491546630859,138.705581665039,11.0948629379272,-13.9861764907837,8.86391639709473,1.0,0.211699768900871,5.16758584976196,184.37483215332,0.158551320433617,0.418070822954178,-225.954940795898,0.862616956233978,-0.512353897094727,-31.7137222290039,0.788300216197968,-0.0719110146164894,256.638580322266,93.362434387207,0.581929206848145,72.2637405395508,314.515563964844,0.713165521621704,540.470520019531,20.0989723205566,0.0455745160579681,51.8126945495605
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,416.897277832031,59.8117294311523,113.991600036621,0.0,23.841516494751,0.134284555912018,-26.0889778137207,49.7214241027832,13.118483543396,-2.68087577819824,3.99145770072937,0.0,0.0,1.56253528594971,143.46875,0.142807096242905,0.344134539365768,-62.5789108276367,2.09454011917114,-0.150106310844421,-6.43054294586182,1.0,-0.0154247656464577,273.428527832031,0.0,0.655865490436554,129.959762573242,119.265411376953,0.286078661680222,181.844314575195,9.57419967651367,0.022965369746089,16.0047416687012
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,318.578704833984,63.1240577697754,98.9104461669922,4.0,26.4475154876709,0.278909027576447,-88.5754165649414,138.790725708008,16.4764842987061,-13.6822690963745,6.08107137680054,2.0,0.208569094538689,5.69513988494873,156.816284179688,0.168458580970764,0.389571696519852,-220.0439453125,0.317867696285248,-0.546645402908325,-33.9902496337891,0.79143089056015,-0.0844404622912407,245.718811035156,83.9563827514648,0.610428333282471,88.9025421142578,344.791625976562,0.856550455093384,564.835571289062,15.1069355010986,0.0375294871628284,49.0971870422363
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,251.254333496094,108.317749023438,165.377807617188,1.0,42.3071022033691,0.163337752223015,-255.697692871094,390.395141601562,17.2208976745605,-31.173189163208,19.5542125701904,5.0,0.519736349582672,4.28419160842896,207.045471191406,0.0923461243510246,0.395759969949722,-488.756927490234,1.73440968990326,-0.93424129486084,-59.5864295959473,0.480263620615005,-0.113897316157818,316.113739013672,271.904876708984,0.604240000247955,109.068252563477,746.226257324219,1.42638468742371,1234.98315429688,37.3771705627441,0.0714451223611832,96.9636001586914
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,311.869598388672,41.0257225036621,56.2369270324707,0.0,9.90396499633789,0.74269026517868,-7.92955255508423,10.8696117401123,6.75603485107422,-4.52924728393555,1.73616373538971,0.0,0.0,63.1781158447266,131.54768371582,0.234540984034538,0.42180347442627,-25.4258594512939,5.93048620223999,-0.0815272107720375,-14.5228881835938,1.0,-0.0465671792626381,180.321914672852,0.0,0.57819652557373,48.7742385864258,34.8530654907227,0.11175524443388,60.278923034668,5.56695413589478,0.0178502630442381,20.0898418426514
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,453.402862548828,81.9779052734375,171.260055541992,2.0,34.1031036376953,0.26088547706604,-106.86255645752,223.246597290039,21.7128982543945,-10.857629776001,7.67158555984497,0.0,0.0990102663636208,2.66727018356323,162.904251098633,0.281941384077072,0.323718845844269,-212.354354858398,0.895534336566925,-0.421984761953354,-21.575984954834,0.900989711284637,-0.0428752042353153,340.323303222656,49.8246955871582,0.676281154155731,177.419052124023,443.629516601562,0.881568431854248,655.98388671875,15.2447652816772,0.0302939806133509,36.8207511901855
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,244.271362304688,19.4426612854004,55.4012298583984,1.0,11.8427581787109,0.838823616504669,-8.18311595916748,23.3175220489502,8.47524166107178,-3.44155025482178,2.97670221328735,0.0,0.107117362320423,24.5815162658691,71.0685577392578,0.210752800107002,0.259776204824448,-29.9116611480713,6.10759115219116,-0.109335787594318,-12.5798635482788,0.892882645130157,-0.045983050018549,202.507553100586,29.3047523498535,0.740223824977875,131.438995361328,85.232307434082,0.31154876947403,115.143966674805,10.8807096481323,0.0397721491754055,23.4605731964111
-InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,331.424346923828,106.828216552734,161.031707763672,3.0,35.9915161132812,0.180604815483093,-206.957824707031,311.966003417969,20.8464832305908,-25.9242916107178,11.6196622848511,1.0,0.359630674123764,0.88831490278244,206.410659790039,0.141862466931343,0.398821204900742,-399.87841796875,0.21414640545845,-0.772634506225586,-50.0902290344238,0.640369355678558,-0.0967830196022987,311.141204833984,186.127517700195,0.601178824901581,104.73055267334,602.7724609375,1.16466093063354,1002.65087890625,22.4512042999268,0.0433796234428883,72.5414352416992
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,426.545715332031,73.8811950683594,166.205337524414,5.0,34.8618965148926,0.212946712970734,-108.813362121582,244.789779663086,17.7181053161621,-12.1833457946777,13.1048564910889,3.0,0.129474118351936,4.50315141677856,150.782180786133,0.127654105424881,0.307727366685867,-222.074325561523,4.84875679016113,-0.453225612640381,-24.8646678924561,0.870525896549225,-0.0507456436753273,339.204071044922,63.4405364990234,0.692272663116455,188.421890258789,499.584991455078,1.01958978176117,721.659301757812,26.7453556060791,0.0545838922262192,51.6100234985352
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,248.227996826172,26.7179546356201,53.5943183898926,2.0,14.3807582855225,0.413182497024536,-17.2016277313232,34.505241394043,10.8192415237427,-4.52562999725342,3.60591506958008,1.0,0.124089352786541,4.94070672988892,94.2784118652344,0.206047922372818,0.332675844430923,-60.6985855102539,1.42558443546295,-0.214184284210205,-15.9693803787231,0.875910639762878,-0.0563504137098789,189.115798950195,35.166202545166,0.667324125766754,94.8373870849609,121.757049560547,0.429638475179672,182.455642700195,12.7240257263184,0.0448986813426018,28.6934070587158
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,238.571090698242,47.2173385620117,87.0472030639648,4.0,18.7471370697021,0.320731967687607,-58.247730255127,107.382209777832,11.4568634033203,-11.5488634109497,8.27497673034668,3.0,0.348915785551071,3.83631467819214,128.860794067383,0.189187541604042,0.351673901081085,-158.963836669922,3.09384059906006,-0.433828085660934,-31.5179958343506,0.651084184646606,-0.0860157385468483,237.560455322266,127.850166320801,0.648326098918915,108.699661254883,293.056701660156,0.79978084564209,452.020538330078,22.5832347869873,0.0616318881511688,54.1012306213379
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,360.723785400391,106.576141357422,23.5455131530762,0.0,21.7003784179688,0.212180733680725,-63.2526397705078,13.9741954803467,5.37962102890015,-11.6752977371216,0.967113494873047,0.0,0.0,10.5871543884277,295.450805664062,0.327744632959366,0.819050014019012,-175.349227905273,0.979177057743073,-0.486103862524033,-32.3663101196289,1.0,-0.089726023375988,65.2729721069336,0.0,0.180950000882149,-230.177856445312,38.7393226623535,0.107393316924572,214.08854675293,2.68103623390198,0.00743237975984812,35.0473480224609
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,269.527648925781,58.3013229370117,52.2257232666016,1.0,19.1667575836182,0.360040187835693,-57.9773292541504,51.9354934692383,7.15524196624756,-9.96231174468994,5.08061695098877,2.0,0.189283475279808,11.9556226730347,175.365478515625,0.219104617834091,0.527484655380249,-174.39094543457,1.7691707611084,-0.524553298950195,-29.9657974243164,0.810716509819031,-0.0901346057653427,157.090591430664,62.9284400939941,0.472515344619751,-18.2748889923096,156.21760559082,0.469889461994171,330.608551025391,15.2820692062378,0.0459671840071678,45.2478675842285
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,167.367141723633,28.3256282806396,32.5102462768555,2.0,9.62237930297852,0.55928498506546,-12.2092256546021,14.0129261016846,5.55762100219727,-5.28014278411865,2.16196656227112,0.0,0.321436762809753,34.7730331420898,114.84171295166,0.537925243377686,0.465607315301895,-49.5003471374512,9.20286083221436,-0.20069120824337,-21.40749168396,0.678563237190247,-0.0867932438850403,131.807586669922,79.2821502685547,0.534392714500427,16.9658679962158,56.8131637573242,0.230339854955673,106.313507080078,8.76534652709961,0.0355376936495304,30.1728382110596
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,296.395233154297,25.4894752502441,72.8895797729492,2.0,18.8079299926758,0.412310391664505,-16.7143669128418,47.7963218688965,16.5120697021484,-3.23424434661865,3.61444330215454,0.0,0.0550259351730347,6.7518105506897,81.2661285400391,0.20513291656971,0.259094536304474,-53.2891273498535,0.464483082294464,-0.169897615909576,-10.3114919662476,0.944974064826965,-0.032875332981348,232.388229370117,17.2591247558594,0.740905463695526,151.122085571289,152.385330200195,0.485838383436203,205.674453735352,11.5236511230469,0.0367399714887142,21.8351440429688
-InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,588.409606933594,184.402603149414,256.5166015625,4.0,44.3478965759277,0.223086312413216,-325.543731689453,452.853576660156,22.574104309082,-24.7879066467285,19.6628303527832,3.0,0.113864332437515,8.32275104522705,277.707458496094,0.118845582008362,0.418223112821579,-490.263824462891,3.36525774002075,-0.738329648971558,-37.3302001953125,0.886135637760162,-0.0562187023460865,386.310028076172,75.60791015625,0.581776916980743,108.602577209473,681.990417480469,1.02706694602966,1172.25427246094,29.6119174957275,0.0445950888097286,66.9421157836914
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,536.801330566406,61.2764015197754,295.313201904297,4.0,45.9614105224609,0.186916083097458,-92.8998413085938,447.718048095703,43.7025871276855,-10.0750217437744,9.75052165985107,0.0,0.101062998175621,0.888967394828796,102.614547729492,0.299379050731659,0.171840131282806,-155.571716308594,0.725660681724548,-0.26052314043045,-16.8718090057373,0.898936986923218,-0.0282538272440434,494.536712646484,60.3498954772949,0.828159868717194,391.922149658203,749.756530761719,1.25555551052094,905.328247070312,16.3283958435059,0.0273438170552254,33.2002029418945
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,673.13818359375,142.495651245117,345.155151367188,2.0,45.7838935852051,0.231967225670815,-157.008285522461,380.307861328125,19.3361053466797,-13.46204662323,16.4881381988525,0.0,0.0360605865716934,5.84135913848877,204.054962158203,0.0757920667529106,0.2922083735466,-224.837158203125,2.48651003837585,-0.321968674659729,-19.2777614593506,0.963939428329468,-0.027605913579464,494.265045166016,25.1818294525146,0.7077916264534,290.210083007812,544.60400390625,0.779877424240112,769.441162109375,23.6111507415771,0.0338113643229008,42.8889122009277
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,246.270462036133,51.1979713439941,16.6054553985596,0.0,8.70458602905273,0.251916706562042,-34.3412017822266,11.1381616592407,6.21541404724121,-8.55581188201904,2.31182980537415,0.0,0.0542278699576855,9.45683860778809,196.619659423828,0.607757329940796,0.755094170570374,-131.883255004883,8.5818042755127,-0.506481826305389,-32.8575706481934,0.945772111415863,-0.126185551285744,63.7712554931641,14.1204442977905,0.244905844330788,-132.848403930664,42.774772644043,0.164271369576454,174.658020019531,8.87830543518066,0.0340960621833801,41.7358741760254
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,330.851898193359,55.7059211730957,53.7570686340332,0.0,16.5979652404785,0.254671931266785,-27.7171268463135,26.7474517822266,6.72203493118286,-5.14252042770386,3.45803642272949,0.0,0.0,11.5391521453857,168.371170043945,0.254047274589539,0.50890189409256,-83.7750244140625,1.67778337001801,-0.253210037946701,-15.5432691574097,1.0,-0.0469795353710651,162.480743408203,0.0,0.49109810590744,-5.8904128074646,80.8441848754883,0.24435156583786,164.619201660156,10.4519157409668,0.0315909199416637,25.9951858520508
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,358.117218017578,91.0904388427734,186.971603393555,2.0,37.2950668334961,0.237814456224442,-148.044967651367,303.876068115234,21.4309329986572,-22.1902904510498,12.9484443664551,4.0,0.320867747068405,5.43169403076172,172.743591308594,0.134002491831779,0.327590346336365,-280.751983642578,2.94069409370422,-0.532417058944702,-42.0815925598145,0.679132223129272,-0.0798033848404884,354.572296142578,169.198654174805,0.672409653663635,181.828704833984,576.26953125,1.09283554553986,857.021545410156,24.5553855895996,0.0465667471289635,66.6369781494141
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,279.293151855469,59.7379379272461,46.8486022949219,2.0,16.4179649353027,0.324997246265411,-52.050220489502,40.8196258544922,9.66203498840332,-9.04598712921143,5.29137945175171,2.0,0.144521504640579,11.8979454040527,182.978073120117,0.216791942715645,0.560464203357697,-159.43049621582,9.26084804534912,-0.48833766579628,-27.7079753875732,0.855478525161743,-0.084869883954525,143.49787902832,47.1827964782715,0.439535826444626,-39.4801979064941,125.031028747559,0.38297164440155,284.461517333984,16.2075634002686,0.0496439747512341,43.9155387878418
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,289.060607910156,24.7712516784668,72.8307952880859,2.0,16.1783447265625,0.5671706199646,-16.5042381286621,48.5246734619141,12.2796564102173,-5.0906720161438,3.48448443412781,0.0,0.0747492834925652,13.2449474334717,79.2900085449219,0.092858575284481,0.253798484802246,-52.8282279968262,0.245303258299828,-0.169097259640694,-16.2946739196777,0.925250709056854,-0.0521574318408966,233.123260498047,23.352668762207,0.746201515197754,153.833251953125,155.322067260742,0.497168600559235,208.150299072266,11.1534452438354,0.035700935870409,27.4481182098389
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,305.367156982422,36.4520378112793,71.8294830322266,0.0,20.216344833374,0.604933142662048,-20.7773571014404,40.9422073364258,10.6616563796997,-3.81035947799683,3.99508213996887,0.0,0.0720060244202614,14.3335371017456,110.775733947754,0.138233885169029,0.33664134144783,-63.141242980957,0.908579349517822,-0.191882759332657,-11.5794725418091,0.927993953227997,-0.0351893790066242,218.285842895508,23.6944160461426,0.663358628749847,107.510108947754,124.421112060547,0.378108888864517,187.562347412109,12.1408348083496,0.036895327270031,23.7203063964844
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,374.079986572266,27.9254055023193,112.010429382324,1.0,22.897102355957,0.32366344332695,-14.0582551956177,56.3884811401367,16.9228973388672,-3.22710537910461,3.18897151947021,0.0,0.0,0.228784203529358,74.6508941650391,0.0892886519432068,0.199558645486832,-37.5808792114258,1.89031219482422,-0.100462153553963,-8.6267786026001,1.0,-0.0230613220483065,299.429077148438,0.0,0.800441384315491,224.778198242188,150.739105224609,0.402959555387497,188.31999206543,8.5248384475708,0.0227888133376837,17.1516170501709
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,245.439025878906,29.274564743042,58.7481651306152,2.0,7.96075820922852,0.506360113620758,-15.6806764602661,31.4679641723633,5.23924207687378,-4.07201719284058,4.72382545471191,2.0,0.172732070088387,11.0509309768677,98.6717987060547,0.261896342039108,0.332579612731934,-52.8527221679688,6.79019737243652,-0.178143486380577,-13.7249946594238,0.827267944812775,-0.0462609715759754,198.014450073242,51.2472305297852,0.667420387268066,99.342658996582,106.064788818359,0.35749813914299,158.917510986328,15.9219560623169,0.0536659732460976,29.6469497680664
-InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,480.291137695312,79.4623107910156,151.217269897461,1.0,28.7455158233643,0.208086460828781,-65.1527404785156,123.98607635498,16.3544845581055,-10.1065320968628,6.71494197845459,0.0,0.0,10.1750555038452,165.44612121582,0.10408665984869,0.344470500946045,-135.652603149414,1.19965994358063,-0.282438278198242,-21.0425109863281,1.0,-0.0438119918107986,314.845001220703,0.0,0.655529499053955,149.398895263672,258.147766113281,0.537481784820557,393.800354003906,13.9809827804565,0.0291093904525042,35.023494720459
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,,,3.0,26.821964263916,,,,13.5580348968506,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,251.507110595703,29.1590461730957,51.4169387817383,1.0,9.83596515655518,0.717675685882568,-14.7190742492676,25.9545440673828,7.80203485488892,-6.17369079589844,3.10999298095703,0.0,0.113972008228302,23.2182369232178,102.723663330078,0.29079881310463,0.361882597208023,-51.8534545898438,1.37178456783295,-0.182673215866089,-21.749137878418,0.886027991771698,-0.076619490981102,181.135437011719,32.3519897460938,0.638117432594299,78.4117660522461,91.4346008300781,0.322112649679184,143.288055419922,10.9561157226562,0.0385970212519169,32.7052536010742
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,281.827667236328,48.5873794555664,80.788703918457,3.0,21.8339290618896,0.337355077266693,-42.914379119873,71.3559188842773,14.4660701751709,-10.2851419448853,3.34236454963684,0.0,0.216468244791031,10.9141082763672,135.081680297852,0.164832636713982,0.375551462173462,-119.309722900391,0.497641354799271,-0.331702560186386,-28.5945510864258,0.783531785011292,-0.0794980153441429,224.607177734375,77.861213684082,0.624448537826538,89.5254974365234,198.382339477539,0.551538705825806,317.692077636719,9.29237651824951,0.0258344858884811,37.8869285583496
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,986.313293457031,268.455841064453,805.144775390625,4.0,83.0844421386719,0.132349222898483,-574.217590332031,1722.17639160156,69.9395599365234,-24.8900566101074,22.4131698608398,0.0,0.0480952188372612,0.719908714294434,259.090484619141,0.212210521101952,0.250051856040955,-554.185485839844,0.561135411262512,-0.534852147102356,-24.0217418670654,0.951904773712158,-0.0231837201863527,777.056518554688,49.8337173461914,0.749948143959045,517.966003417969,1662.09655761719,1.60411274433136,2216.28198242188,21.6312656402588,0.0208766367286444,45.6530075073242
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,470.898162841797,80.282112121582,178.397872924805,2.0,35.481517791748,0.242256984114647,-103.234390258789,229.400985717773,26.4624843597412,-11.396710395813,8.58631324768066,0.0,0.0741394609212875,2.35262846946716,157.847381591797,0.23130239546299,0.310353010892868,-202.975204467773,0.764523565769196,-0.399081468582153,-22.4077415466309,0.925860524177551,-0.0440571792423725,350.758544921875,37.7077674865723,0.68964695930481,192.911163330078,451.038757324219,0.886813819408417,654.013977050781,16.8820552825928,0.033192802220583,39.2897987365723
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,304.929077148438,32.9937973022461,96.7708511352539,2.0,21.9899291992188,0.332431435585022,-34.444896697998,101.026916503906,11.5280704498291,-6.68233394622803,7.81492185592651,2.0,0.153512328863144,5.27326965332031,91.5912780761719,0.118950508534908,0.254258751869202,-95.6195449829102,2.15777158737183,-0.265441298484802,-18.5502586364746,0.846487641334534,-0.051495797932148,268.637329101562,55.2995338439941,0.745741248130798,177.046051025391,280.452239990234,0.778539597988129,376.07177734375,21.6943416595459,0.0602238141000271,40.2445983886719
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,464.442718505859,122.141380310059,130.152954101562,2.0,37.4415168762207,0.249430686235428,-147.299011230469,156.960739135742,12.6384840011597,-15.6201887130737,10.568247795105,2.0,0.075347788631916,4.73838949203491,243.169479370117,0.102954588830471,0.484122574329376,-293.255432128906,3.18631529808044,-0.583837985992432,-31.0980052947998,0.924652218818665,-0.0619125626981258,259.119598388672,37.8463745117188,0.515877425670624,15.9501276016235,312.490844726562,0.622133433818817,605.746276855469,21.0401706695557,0.0418885685503483,52.1381759643555
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,271.645538330078,38.3845710754395,87.2795257568359,3.0,21.0387229919434,0.340709775686264,-37.6818771362305,85.6817245483398,13.6432771682739,-8.1538782119751,5.83218812942505,2.0,0.233703285455704,9.73213672637939,108.280708312988,0.237734392285347,0.305453777313232,-106.298454284668,0.80745404958725,-0.299861937761307,-23.0016307830811,0.766296684741974,-0.0648863017559052,246.210601806641,82.8457870483398,0.694546222686768,137.929901123047,241.703308105469,0.681831419467926,348.001770019531,16.4522743225098,0.04641093313694,39.4539031982422
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,376.578216552734,44.0079689025879,141.627639770508,1.0,23.316722869873,0.425884425640106,-36.0265808105469,115.941719055176,13.2812767028809,-8.47194766998291,8.0241527557373,1.0,0.125973582267761,15.1002378463745,102.141136169434,0.151603564620018,0.23706641793251,-83.6165771484375,3.3906729221344,-0.194071486592293,-19.6631278991699,0.874026417732239,-0.0456375144422054,328.71337890625,54.2762908935547,0.762933552265167,226.572250366211,269.097137451172,0.62456613779068,352.713714599609,18.6238098144531,0.043225284665823,38.286937713623
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,532.183410644531,105.03059387207,214.514282226562,2.0,35.707893371582,0.26183408498764,-132.086624145508,269.773468017578,21.6081047058105,-11.8841228485107,9.27337265014648,0.0,0.0585540309548378,1.47643411159515,185.801788330078,0.233604103326797,0.328688085079193,-233.664581298828,0.088158406317234,-0.413358598947525,-21.0233154296875,0.94144594669342,-0.037190780043602,379.481231689453,33.0995979309082,0.671311914920807,193.679443359375,477.236114501953,0.844242811203003,710.900695800781,16.4048328399658,0.0290205646306276,37.428150177002
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,559.731506347656,108.508865356445,204.790512084961,1.0,35.2714462280273,0.227353751659393,-77.7565612792969,146.751205444336,25.6685543060303,-8.10358905792236,5.91497039794922,0.0,0.0,0.0,193.858764648438,0.0627406388521194,0.346342414617538,-138.917602539062,0.548240840435028,-0.248186126351357,-14.477635383606,1.0,-0.0258653201162815,365.872772216797,0.0,0.653657615184784,172.01399230957,262.181427001953,0.468405663967133,401.099029541016,10.5675134658813,0.0188796110451221,25.0451488494873
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,301.908508300781,49.1901664733887,68.6977310180664,2.0,19.607551574707,0.363095372915268,-40.9670639038086,57.2135543823242,6.75244903564453,-7.57400798797607,6.46491718292236,2.0,0.120692603290081,7.74248600006104,143.266174316406,0.149083182215691,0.417262226343155,-119.316429138184,3.33430361747742,-0.347508668899536,-22.0592708587646,0.879307389259338,-0.0642475485801697,200.081878662109,41.4395713806152,0.582737743854523,56.8157043457031,166.63427734375,0.485321700572968,285.95068359375,18.8290481567383,0.0548395365476608,40.8883171081543
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,210.440628051758,37.8290901184082,74.1629791259766,0.0,19.2583446502686,0.390879392623901,-34.6232643127441,67.878044128418,8.74565601348877,-8.30615425109863,7.12470293045044,2.0,0.371166080236435,13.6030607223511,113.040023803711,0.238082319498062,0.337783634662628,-103.460456848145,8.73246765136719,-0.309158176183701,-24.8202629089355,0.628833949565887,-0.0741673409938812,221.61213684082,124.211532592773,0.662216365337372,108.572105407715,202.831619262695,0.606096863746643,306.292083740234,21.2898769378662,0.0636179223656654,46.1101379394531
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,3.0,13.5567579269409,,,,16.9592418670654,,,0.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,239.559173583984,45.1418685913086,75.2672119140625,1.0,17.9247589111328,0.419312238693237,-38.7503852844238,64.6103820800781,7.51724195480347,-9.45118999481201,8.08986663818359,1.0,0.30962797999382,14.6283826828003,130.091796875,0.254016548395157,0.374904185533524,-111.672546386719,8.26608753204346,-0.321822792291641,-27.2368488311768,0.690371990203857,-0.0784923359751701,216.908325195312,107.440948486328,0.625095784664154,86.816520690918,186.197006225586,0.53659063577652,297.869567871094,23.3137283325195,0.0671865120530128,50.5505790710449
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,328.327911376953,44.2566108703613,104.195533752441,2.0,19.2719306945801,0.459469020366669,-37.9829406738281,89.4251174926758,12.55006980896,-8.19646072387695,6.70696496963501,1.0,0.147852927446365,13.5300512313843,114.8642578125,0.244436547160149,0.298120379447937,-98.5814819335938,6.72685194015503,-0.255859822034836,-21.2732162475586,0.852147102355957,-0.0552128180861473,270.430633544922,56.9669723510742,0.701879620552063,155.566360473633,232.095260620117,0.602383434772491,330.6767578125,17.407356262207,0.0451793074607849,38.6805725097656
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,409.96142578125,97.205078125,129.720550537109,0.0,33.1967239379883,0.381714940071106,-91.7021636962891,122.376892089844,12.4452772140503,-12.4718265533447,10.2012414932251,1.0,0.139400258660316,12.8166828155518,204.054977416992,0.230868622660637,0.428356558084488,-192.503143310547,7.57921409606934,-0.404106706380844,-26.1811237335205,0.860599756240845,-0.0549599714577198,272.312133789062,66.4057006835938,0.571643471717834,68.2571640014648,256.896179199219,0.539281904697418,449.399322509766,21.4146633148193,0.0449541173875332,47.5957870483398
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,306.723083496094,79.2998428344727,94.3465576171875,4.0,23.9695167541504,0.250213623046875,-122.539878845215,145.791152954102,15.694483757019,-16.875150680542,6.15847492218018,3.0,0.263939410448074,6.7338809967041,190.300277709961,0.138611242175102,0.45667427778244,-294.065826416016,0.0261548198759556,-0.705686271190643,-40.4962463378906,0.736060559749603,-0.097181111574173,226.408721923828,109.985931396484,0.54332572221756,36.1084442138672,349.863220214844,0.83958637714386,643.929016113281,14.7788381576538,0.0354656092822552,55.2750854492188
-InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,620.364379882812,233.536865234375,282.816345214844,4.0,30.115930557251,0.221331477165222,-352.811676025391,427.259796142578,17.4040699005127,-27.0980529785156,20.7632961273193,1.0,0.136676803231239,5.16237735748291,324.998992919922,0.155670285224915,0.452281206846237,-490.986450195312,1.43441677093506,-0.683275878429413,-37.7107048034668,0.863323211669922,-0.0524796806275845,393.578247070312,98.2128372192383,0.54771876335144,68.5792541503906,594.591369628906,0.827456474304199,1085.57775878906,28.8950119018555,0.0402114205062389,66.605712890625
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,122.343696594238,33.3804931640625,51.9623718261719,2.0,13.5111722946167,0.32166463136673,-35.7561111450195,55.6604232788086,7.01282787322998,-9.58335113525391,7.21645641326904,2.0,0.581208348274231,11.5607318878174,114.26392364502,0.249284565448761,0.391133964061737,-122.395843505859,2.28918170928955,-0.418970137834549,-32.8045272827148,0.418791621923447,-0.112292349338531,177.871078491211,169.791305541992,0.608866035938263,63.6071624755859,190.52978515625,0.6521977186203,312.925628662109,24.7024707794189,0.08455840498209,57.5069961547852
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,376.976837158203,56.8740425109863,141.899337768555,3.0,32.5058937072754,0.351813137531281,-62.6852226257324,156.398086547852,19.3361053466797,-10.4454526901245,8.41316032409668,1.0,0.154457256197929,6.95335149765015,127.566017150879,0.191071271896362,0.286125034093857,-140.600234985352,4.02399730682373,-0.315360248088837,-23.4286975860596,0.845542728900909,-0.0525495558977127,318.274078369141,68.8632354736328,0.713874936103821,190.708053588867,350.794128417969,0.78681606054306,491.394378662109,18.8703556060791,0.0423253886401653,42.2990531921387
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,206.507125854492,56.4034194946289,74.8014526367188,6.0,15.8807582855225,0.190814688801765,-82.2350769042969,109.059043884277,8.53924179077148,-14.9134101867676,12.4033441543579,6.0,0.429888159036636,10.3182401657104,155.714996337891,0.129911124706268,0.429888159036636,-227.029403686523,5.39718437194824,-0.626768469810486,-41.1720008850098,0.570111870765686,-0.113665066659451,206.507125854492,155.714996337891,0.570111870765686,50.7921257019043,301.083312988281,0.831211864948273,528.112731933594,34.2423706054688,0.0945341736078262,75.4143753051758
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,402.307739257812,50.4127311706543,146.316009521484,3.0,37.5154800415039,0.244077041745186,-60.4631996154785,175.486114501953,19.9045181274414,-6.97454786300659,8.67014217376709,3.0,0.0929640978574753,5.97377824783325,113.659645080566,0.156769096851349,0.256255030632019,-136.319259643555,3.77671027183533,-0.307342976331711,-15.7246923446655,0.907035887241364,-0.0354526117444038,329.881500244141,41.2334022521973,0.743744969367981,216.22184753418,395.647888183594,0.892020702362061,531.967163085938,19.5475482940674,0.0440715551376343,35.2722396850586
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,299.325897216797,49.3665351867676,40.2294654846191,0.0,15.4007577896118,0.359306991100311,-23.2141036987305,18.9174919128418,7.39924192428589,-7.83197593688965,2.26032114028931,0.0,0.0,26.5131645202637,164.925689697266,0.142974570393562,0.550990402698517,-77.5546035766602,0.346219509840012,-0.259097546339035,-26.1653804779053,1.0,-0.0874143466353416,134.400207519531,0.0,0.449009627103806,-30.5254821777344,63.2003135681152,0.211142137646675,140.754913330078,7.55137157440186,0.0252279248088598,33.7167510986328
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,586.184509277344,233.234527587891,110.377777099609,0.0,36.8671722412109,0.137276440858841,-216.999420166016,102.694541931152,6.8928279876709,-27.1058006286621,8.64779090881348,0.0,0.0,9.05314922332764,397.885864257812,0.131352126598358,0.678772330284119,-370.189605712891,2.46611571311951,-0.631523966789246,-46.2410736083984,1.0,-0.0788848400115967,188.298690795898,0.0,0.321227669715881,-209.587158203125,175.191497802734,0.298867464065552,545.381103515625,14.7526769638062,0.0251672901213169,60.9937477111816
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,430.863861083984,79.4724502563477,106.171226501465,2.0,29.9879302978516,0.187132000923157,-63.6841049194336,85.0787887573242,12.2520704269409,-6.11884832382202,6.711256980896,0.0,0.0,4.02338933944702,184.449096679688,0.10720743983984,0.42809134721756,-147.805633544922,0.259607762098312,-0.343044847249985,-14.2013492584229,1.0,-0.0329601764678955,246.414779663086,0.0,0.57190865278244,61.965690612793,197.4609375,0.458290785551071,345.266571044922,15.5762815475464,0.0361512824892998,29.7776298522949
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,593.590576171875,122.147109985352,240.084136962891,1.0,50.4314460754395,0.239826425909996,-175.126373291016,344.216613769531,28.3665542602539,-12.7722368240356,12.8648548126221,0.0,0.0137340426445007,1.31135702133179,202.950546264648,0.0527256280183792,0.337207525968552,-290.976959228516,0.296808838844299,-0.483465671539307,-21.221399307251,0.986265957355499,-0.0352598987519741,398.905944824219,8.26592254638672,0.662792444229126,195.95539855957,571.924743652344,0.950267612934113,862.901672363281,21.3752861022949,0.0355155877768993,42.5966873168945
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,196.892868041992,29.2662029266357,68.6757125854492,2.0,15.7383441925049,0.464630216360092,-19.7808246612549,46.4174385070801,11.6196556091309,-7.41168260574341,4.86135864257812,0.0,0.370862305164337,14.7141408920288,93.5151748657227,0.398696184158325,0.298811823129654,-63.2062606811523,13.8800716400146,-0.201964855194092,-23.6827697753906,0.629137694835663,-0.0756742656230927,219.441558837891,116.063858032227,0.701188147068024,125.926383972168,148.319030761719,0.473928242921829,211.525299072266,15.5336437225342,0.0496351160109043,39.2164154052734
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,259.056243896484,23.6588001251221,43.451343536377,0.0,14.5607576370239,0.16666667163372,-8.76674270629883,16.1008472442627,6.559241771698,-1.46112382411957,2.68347454071045,0.0,0.0,2.26430296897888,91.3268814086914,0.16666667163372,0.352536886930466,-33.8410758972168,5.40515375137329,-0.130632162094116,-5.64017963409424,1.0,-0.021772027015686,167.729370117188,0.0,0.647463142871857,76.4024887084961,62.1519355773926,0.239916756749153,95.9930114746094,10.3586559295654,0.0399861261248589,15.9988355636597
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,323.893341064453,49.0724143981934,55.83447265625,0.0,7.70037889480591,0.631549954414368,-10.8420648574829,12.3360748291016,3.69962096214294,-5.56954145431519,2.89161396026611,0.0,0.0,52.8239517211914,151.507949829102,0.369666755199432,0.467771142721176,-33.4741859436035,10.6474771499634,-0.103349409997463,-17.1956043243408,1.0,-0.0530903302133083,172.385375976562,0.0,0.532228827476501,20.877420425415,38.0868453979492,0.117590703070164,71.5610275268555,8.92767333984375,0.0275636222213507,26.1232776641846
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,327.787506103516,52.0670967102051,55.3775444030762,0.0,8.57037925720215,0.561984598636627,-10.16051197052,10.8065214157104,4.56962108612061,-5.19283866882324,2.46762442588806,0.0,0.0,52.6127510070801,158.844055175781,0.394191086292267,0.484594643115997,-30.9972534179688,10.9439945220947,-0.0945650860667229,-15.8420886993408,1.0,-0.0483303628861904,168.943435668945,0.0,0.515405356884003,10.0993700027466,32.9680709838867,0.10057757794857,63.9653244018555,7.52812242507935,0.0229664724320173,23.370210647583
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,348.145385742188,68.9722671508789,52.2329330444336,0.0,17.5871715545654,0.324440598487854,-27.7224788665771,20.994327545166,5.21282815933228,-7.11548566818237,3.47838234901428,0.0,0.0,23.0271263122559,198.113418579102,0.180951297283173,0.569053709506989,-79.6290283203125,0.887745141983032,-0.228723496198654,-20.4382591247559,1.0,-0.0587061084806919,150.031967163086,0.0,0.430946290493011,-48.0814552307129,60.3033332824707,0.173213079571724,139.932357788086,9.99117755889893,0.028698293492198,30.4294376373291
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,369.117736816406,124.558387756348,11.6895122528076,0.0,23.6399993896484,0.16666667163372,-93.8672637939453,8.80922222137451,2.51999998092651,-15.6445436477661,1.46820378303528,0.0,0.0,9.38847541809082,337.448944091797,0.16666667163372,0.914204061031342,-254.301681518555,0.74952620267868,-0.688944637775421,-42.3836135864258,1.0,-0.11482410877943,31.6687927246094,0.0,0.0857959091663361,-305.780151367188,23.8656177520752,0.0646558403968811,278.167297363281,3.97760272026062,0.0107759730890393,46.3612174987793
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,159.299072265625,19.4999122619629,43.6451835632324,2.0,8.75596523284912,0.552041709423065,-12.3142938613892,27.5621566772461,5.46603488922119,-5.43168306350708,4.57278108596802,2.0,0.3660669028759,18.142635345459,77.6002044677734,0.346942931413651,0.308811187744141,-49.0049209594727,8.03581714630127,-0.195015832781792,-21.6154651641846,0.633933067321777,-0.0860190764069557,173.686676025391,91.9878158569336,0.691188812255859,96.0864791870117,109.684020996094,0.436489254236221,158.688949584961,18.197452545166,0.0724170431494713,39.812915802002
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,,,,2.0,51.3750686645508,,,,27.5409336090088,,,0.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,264.401702880859,41.3262138366699,93.9762115478516,3.0,21.4075164794922,0.354784846305847,-45.9332733154297,104.45272064209,14.7364835739136,-11.1938896179199,6.45362329483032,2.0,0.281194418668747,11.9023580551147,112.34992980957,0.189088404178619,0.305435866117477,-124.874740600586,2.75242900848389,-0.339485943317413,-30.4318408966064,0.718805611133575,-0.0827323645353317,255.484848022461,103.433082580566,0.694564163684845,143.134918212891,283.966400146484,0.771994411945343,408.841156005859,17.5448970794678,0.047697763890028,47.9767379760742
-InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,568.768371582031,90.8031158447266,323.841522216797,2.0,61.661376953125,0.205830737948418,-137.484436035156,490.326416015625,37.8566246032715,-14.4748401641846,12.6079940795898,0.0,0.116722002625465,3.29434609413147,141.01416015625,0.170805588364601,0.218990221619606,-213.508666992188,1.34827291965485,-0.331571727991104,-22.4789352416992,0.883278012275696,-0.0349090248346329,502.914886474609,75.1606903076172,0.781009793281555,361.900726318359,761.460327148438,1.18252205848694,974.968994140625,19.5797882080078,0.0304067470133305,42.058723449707
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,197.000045776367,48.0649261474609,11.4634294509888,0.0,5.7480001449585,0.25,-32.0996284484863,7.6557240486145,4.81199979782104,-8.02490711212158,3.82786202430725,0.0,0.19257090985775,11.8549556732178,197.000045776367,0.5,0.807429075241089,-131.564300537109,18.4289093017578,-0.539232552051544,-32.8910751342773,0.807429075241089,-0.134808138012886,46.9842834472656,46.9842834472656,0.19257090985775,-150.015762329102,31.3779335021973,0.128606349229813,162.942230224609,15.6889667510986,0.0643031746149063,48.5800399780273
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,345.221130371094,68.6245269775391,81.9670639038086,2.0,23.2183437347412,0.347589910030365,-53.8478584289551,64.3173904418945,11.3216562271118,-9.43746280670166,4.33573150634766,0.0,0.110395468771458,13.9179468154907,176.839385986328,0.325604110956192,0.455699592828751,-138.761199951172,0.911343097686768,-0.357575446367264,-24.3195133209229,0.889604508876801,-0.0626692548394203,211.221939086914,42.8402137756348,0.544300377368927,34.3825454711914,165.740280151367,0.427098155021667,304.501495361328,11.1728000640869,0.0287913251668215,35.4923133850098
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,215.823165893555,95.2106399536133,34.499568939209,3.0,19.7463798522949,0.279274672269821,-123.905639648438,44.8971977233887,7.4136209487915,-18.1691455841064,5.74293041229248,1.0,0.400745958089828,7.27738475799561,264.361633300781,0.2411278039217,0.734025835990906,-344.036071777344,2.09294772148132,-0.955249667167664,-50.4484024047852,0.599254012107849,-0.140074908733368,95.7914123535156,144.329879760742,0.265974193811417,-168.570205688477,124.661445617676,0.346134632825851,468.697509765625,15.9458065032959,0.0442750826478004,66.3942108154297
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,485.977752685547,142.118225097656,219.724548339844,0.0,46.6198616027832,0.266177982091904,-192.4248046875,297.502014160156,21.8641395568848,-19.5238800048828,14.5444288253784,2.0,0.192102178931236,9.74845409393311,236.259780883789,0.160849094390869,0.392762362957001,-319.890319824219,3.48714518547058,-0.531791210174561,-32.4568367004395,0.807897806167603,-0.0539568066596985,365.273895263672,115.555931091309,0.607237637042999,129.014114379883,494.572479248047,0.822185873985291,814.462829589844,24.1789093017578,0.0401954390108585,56.6357460021973
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,,,,2.0,29.3071365356445,,,,15.6508626937866,,,0.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,276.327728271484,21.6050415039062,82.2674789428711,1.0,22.4571018218994,0.527802407741547,-12.3838567733765,47.1551399230957,16.2628974914551,-4.89550304412842,2.59288644790649,0.0,0.142618507146835,24.2603797912598,67.0354843139648,0.214147835969925,0.207995727658272,-38.4242668151855,1.3671361207962,-0.119221679866314,-15.1896228790283,0.857381522655487,-0.0471299141645432,255.257125854492,45.9648857116699,0.792004287242889,188.221633911133,146.311584472656,0.453971266746521,184.73583984375,8.04513168334961,0.0249621979892254,23.2347545623779
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,192.974487304688,35.537914276123,47.5955276489258,3.0,14.8515510559082,0.382809549570084,-31.0505828857422,41.585693359375,9.27044868469238,-7.93160963058472,3.35385537147522,2.0,0.330713599920273,13.4966535568237,123.254867553711,0.267099261283875,0.42748036980629,-107.691612243652,1.04998886585236,-0.373502910137177,-27.5089130401611,0.669286370277405,-0.095408171415329,165.073837280273,95.3542251586914,0.572519600391388,41.8189735412598,144.23014831543,0.500228226184845,251.921768188477,11.6320552825928,0.0403430350124836,39.1409683227539
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,435.268859863281,68.7731704711914,135.688674926758,2.0,21.9015159606934,0.35941955447197,-51.2978668212891,101.210105895996,17.3784847259521,-6.33654499053955,7.31145429611206,1.0,0.0373875424265862,2.46648669242859,152.094284057617,0.177689522504807,0.336361885070801,-113.447044372559,2.80522418022156,-0.250892132520676,-14.0134925842285,0.962612450122833,-0.0309913326054811,300.080291748047,16.9056949615479,0.663638114929199,147.985992431641,223.829711914062,0.495007306337357,337.276763916016,16.1695384979248,0.0357595048844814,30.1830310821533
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,360.525146484375,56.7468376159668,73.2315444946289,0.0,19.4143447875977,0.20497927069664,-27.1680698394775,35.0602722167969,8.74565601348877,-3.68759107589722,4.34166097640991,0.0,0.0,5.12482595443726,157.400497436523,0.130218967795372,0.436586737632751,-75.35693359375,2.06546926498413,-0.209019914269447,-10.2283878326416,1.0,-0.0283708032220602,203.124649047852,0.0,0.563413262367249,45.7241477966309,97.2477874755859,0.269739270210266,172.604721069336,12.0426025390625,0.0334029495716095,22.2709903717041
-InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,,,,6.0,42.7606887817383,,,,29.4133129119873,,,0.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,500.049468994141,77.7945938110352,241.40478515625,3.0,31.1723098754883,0.300791144371033,-75.9424896240234,235.657516479492,18.1076908111572,-14.7431230545044,9.51682949066162,0.0,0.114921160042286,11.2731065750122,137.695068359375,0.168137207627296,0.243717879056931,-134.416885375977,0.660961091518402,-0.237915530800819,-26.0950698852539,0.885078847408295,-0.0461878180503845,427.282257080078,64.927848815918,0.756282150745392,289.587188720703,417.109680175781,0.738276839256287,551.526550292969,16.8446216583252,0.0298146866261959,42.9396934509277
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,456.465759277344,91.9689865112305,116.391998291016,1.0,32.4951019287109,0.370579421520233,-65.4302291870117,82.8056945800781,21.1248989105225,-7.53557968139648,4.18552827835083,0.0,0.0,0.0,201.480575561523,0.136465519666672,0.441392540931702,-143.340942382812,0.0514998771250248,-0.314023435115814,-16.5085315704346,1.0,-0.0361659824848175,254.985168457031,0.0,0.558607459068298,53.5045967102051,181.406143188477,0.397414565086365,324.7470703125,9.16942405700684,0.020087867975235,25.6779556274414
-InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,445.356750488281,141.012664794922,57.3299713134766,0.0,38.8611373901367,0.130952432751656,-176.828643798828,71.8912811279297,12.778862953186,-19.8207740783691,2.06667518615723,0.0,0.0,6.11284399032593,316.628570556641,0.19543331861496,0.710954904556274,-397.049438476562,0.0,-0.89153116941452,-44.5053863525391,1.0,-0.0999319851398468,128.72819519043,0.0,0.289045125246048,-187.900360107422,161.424026489258,0.362460047006607,558.473449707031,4.64049386978149,0.0104197226464748,49.1458778381348
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,357.782409667969,35.1124649047852,131.960723876953,3.0,25.821102142334,0.339600324630737,-39.1398963928223,147.096725463867,20.094898223877,-6.69515705108643,5.99699735641479,0.0,0.124682538211346,3.81054401397705,85.9029235839844,0.258689552545547,0.210162177681923,-95.7560577392578,1.36675357818604,-0.234267950057983,-16.3797550201416,0.875317454338074,-0.0400731973350048,322.842956542969,50.9634704589844,0.789837837219238,236.940032958984,359.873291015625,0.880432844161987,455.629364013672,14.6717014312744,0.0358944348990917,31.051456451416
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,332.13037109375,25.3434257507324,132.011795043945,5.0,27.833101272583,0.268623769283295,-35.6992073059082,185.954193115234,31.4708976745605,-7.47503614425659,7.03292036056519,0.0,0.162725180387497,5.85997676849365,63.888801574707,0.276905447244644,0.161058694124222,-89.9949188232422,0.183051079511642,-0.226870179176331,-18.8439826965332,0.837274849414825,-0.0475042127072811,332.791442871094,64.5498657226562,0.838941335678101,268.902648925781,468.776031494141,1.1817479133606,558.77099609375,17.7294445037842,0.044694546610117,36.573429107666
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,268.587799072266,28.9210510253906,88.7545700073242,2.0,17.5119304656982,0.560007393360138,-20.433385848999,62.7071380615234,12.55006980896,-6.97459077835083,5.87150573730469,1.0,0.217033758759499,19.8397769927979,84.3083953857422,0.296840280294418,0.245769262313843,-59.5658111572266,11.5836849212646,-0.173641622066498,-20.3317832946777,0.782966256141663,-0.0592696331441402,258.730407714844,74.4510040283203,0.754230737686157,174.422012329102,182.798965454102,0.532881319522858,242.364776611328,17.1161556243896,0.0498956851661205,37.447940826416
-InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,462.958892822266,78.3218994140625,236.309860229492,4.0,42.4458961486816,0.227035135030746,-120.254997253418,362.828826904297,25.3321056365967,-15.1502771377563,13.8639993667603,2.0,0.174644291400909,0.038794219493866,139.63102722168,0.0847240909934044,0.24893194437027,-214.388671875,0.785319268703461,-0.382208704948425,-27.0096702575684,0.825355708599091,-0.0481524057686329,421.289428710938,97.9615631103516,0.75106805562973,281.658416748047,646.845397949219,1.15318560600281,861.234069824219,24.716516494751,0.0440642088651657,51.7261848449707
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,322.273620605469,64.0647811889648,116.213050842285,1.0,26.6739292144775,0.297167658805847,-82.7260131835938,150.064376831055,14.7640695571899,-13.5842571258545,10.2688665390015,1.0,0.240979373455048,8.50531196594238,150.8857421875,0.163438007235527,0.355366945266724,-194.836776733398,3.30825901031494,-0.458880662918091,-31.9937191009521,0.759020626544952,-0.0753517895936966,273.705627441406,102.317764282227,0.644633054733276,122.819892883301,353.432495117188,0.832406222820282,548.269287109375,24.1852931976318,0.0569613389670849,56.179012298584
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,432.416839599609,95.4702835083008,143.616973876953,2.0,34.2215156555176,0.286995559930801,-100.60871887207,151.346786499023,14.078483581543,-12.1833782196045,11.8166217803955,2.0,0.115649610757828,5.61260414123535,195.249526977539,0.117761731147766,0.399311453104019,-205.758331298828,3.5690290927887,-0.420803368091583,-24.9166412353516,0.884350419044495,-0.0509578734636307,293.715972900391,56.5486679077148,0.600688517093658,98.4664459228516,309.524475097656,0.633019030094147,515.282775878906,24.166576385498,0.0494238883256912,49.0832176208496
-InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,548.849548339844,120.033134460449,289.909301757812,2.0,52.275447845459,0.2025196403265,-195.170761108398,471.384979248047,26.9245548248291,-15.9686803817749,15.3817300796509,1.0,0.14278082549572,0.686335980892181,187.473419189453,0.179089859127998,0.292804837226868,-304.826904296875,0.304135262966156,-0.476093083620071,-24.9406394958496,0.857219159603119,-0.0389534682035446,452.794036865234,91.4179153442383,0.707195162773132,265.320617675781,736.231384277344,1.14988088607788,1041.05822753906,24.0239124298096,0.0375216826796532,48.9645538330078
-InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,471.259033203125,95.0822372436523,150.894821166992,4.0,38.1946868896484,0.237717106938362,-118.896644592285,188.688110351562,26.9053115844727,-13.2765092849731,10.3652124404907,0.0,0.0498057343065739,0.917176425457001,191.713226318359,0.280326962471008,0.386549204587936,-239.729949951172,5.84297275543213,-0.483364790678024,-26.7692756652832,0.950194239616394,-0.0539745837450027,304.247497558594,24.7016887664795,0.613450765609741,112.534278869629,380.44970703125,0.767096400260925,620.1796875,20.8992595672607,0.0421389415860176,47.6685333251953
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,314.415466308594,55.4844398498535,122.239471435547,3.0,27.6455154418945,0.255200922489166,-75.2405242919922,165.764709472656,15.694483757019,-10.4360294342041,10.0194358825684,3.0,0.254185259342194,2.73270511627197,131.612838745117,0.162802949547768,0.312194555997849,-178.475616455078,3.85724353790283,-0.423356235027313,-24.7549667358398,0.745814740657806,-0.0587204545736313,289.960296630859,107.157669067383,0.687805414199829,158.347457885742,393.205108642578,0.932709157466888,571.680725097656,23.7667808532715,0.0563764087855816,48.5217475891113
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,253.277267456055,50.4851531982422,66.2940216064453,3.0,23.9251365661621,0.241771131753922,-46.934139251709,61.6310501098633,15.6548633575439,-7.3629903793335,4.51725149154663,1.0,0.258837401866913,3.87368679046631,147.734176635742,0.256616741418839,0.432312995195389,-137.342880249023,0.257979303598404,-0.401905030012131,-21.5462417602539,0.741162598133087,-0.0630505383014679,193.995498657227,88.4524230957031,0.567687034606934,46.2613258361816,180.350296020508,0.527757167816162,317.693176269531,13.2187852859497,0.0386819951236248,34.7650260925293
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,172.602310180664,66.0249328613281,89.511604309082,2.0,24.3823432922363,0.241906017065048,-97.6440811157227,132.378448486328,9.70365619659424,-17.1110591888428,11.8170347213745,3.0,0.562346518039703,6.76520299911499,167.414001464844,0.191587507724762,0.424497902393341,-247.588073730469,2.98848366737366,-0.627788722515106,-43.3871040344238,0.437653481960297,-0.110013112425804,226.967208862305,221.778900146484,0.575502097606659,59.5532073974609,335.6611328125,0.851108372211456,583.249206542969,29.9634819030762,0.0759759396314621,73.3505859375
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,287.262725830078,52.3670654296875,61.8260269165039,3.0,14.5867576599121,0.397013247013092,-35.5745506286621,42.000316619873,14.9512424468994,-8.706618309021,4.92055416107178,0.0,0.149920895695686,9.12433433532715,154.966674804688,0.394151657819748,0.458583474159241,-105.273612976074,10.9099311828613,-0.311529815196991,-25.7649669647217,0.850079119205475,-0.0762447044253349,182.9580078125,50.6619682312012,0.541416525840759,27.9913368225098,124.288986206055,0.367800831794739,229.562591552734,14.5610971450806,0.0430897697806358,40.3260650634766
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,279.924682617188,72.9890289306641,16.2511653900146,0.0,11.57679271698,0.333333343267441,-21.7176208496094,4.8354754447937,4.96320676803589,-7.23920726776123,2.11716175079346,0.0,0.0629539489746094,23.8058109283447,244.330307006836,0.701427280902863,0.817894101142883,-72.6996002197266,13.1912479400635,-0.243361443281174,-24.2332000732422,0.937046051025391,-0.0811204761266708,54.4006690979004,18.8062934875488,0.182105883955956,-189.929626464844,16.1867218017578,0.0541849508881569,88.8863220214844,7.08718490600586,0.0237243063747883,31.320384979248
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,496.699768066406,141.67839050293,105.032272338867,0.0,19.6915512084961,0.243461221456528,-73.7343139648438,54.662410736084,8.90844917297363,-8.63270950317383,7.81061124801636,0.0,0.0,7.62684917449951,285.239501953125,0.24844266474247,0.574269413948059,-148.448455810547,14.0168571472168,-0.298869580030441,-17.3801345825195,1.0,-0.0349912270903587,211.46028137207,0.0,0.425730556249619,-73.7792205810547,110.051208496094,0.221564844250679,258.499664306641,15.7250146865845,0.0316589921712875,33.105152130127
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,222.030624389648,18.7512359619141,43.4304084777832,1.0,13.2339649200439,0.643164932727814,-7.69716024398804,17.8276672363281,6.78603506088257,-2.37163615226746,2.75238943099976,0.0,0.109606929123402,17.5788917541504,75.1967010498047,0.203332528471947,0.301555812358856,-30.8673553466797,5.73062038421631,-0.123785085976124,-9.51079845428467,0.890393078327179,-0.0381404533982277,174.165771484375,27.3318557739258,0.698444187641144,98.9690704345703,71.4929809570312,0.286703050136566,102.360336303711,11.0377054214478,0.0442636981606483,20.5485038757324
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,281.14892578125,51.70458984375,27.3401203155518,0.0,15.1539649963379,0.336679548025131,-26.3023414611816,13.908034324646,6.72603511810303,-8.77112007141113,1.47639560699463,0.0,0.0,22.1470375061035,183.904647827148,0.192337721586227,0.654118299484253,-93.5530624389648,0.0,-0.332752704620361,-31.197416305542,1.0,-0.11096403002739,97.244270324707,0.0,0.345881730318069,-86.6603775024414,49.4685668945312,0.175951480865479,143.021636962891,5.25129413604736,0.018677981570363,36.4487113952637
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,251.531295776367,40.839672088623,22.428316116333,0.0,12.2871723175049,0.5,-11.5837621688843,6.36156606674194,6.95282793045044,-5.79188108444214,1.05479085445404,0.0,0.0,40.5910453796387,162.364181518555,0.168603703379631,0.645502924919128,-46.0529670715332,0.281025022268295,-0.183090403676033,-23.0264835357666,1.0,-0.0915452018380165,89.167106628418,0.0,0.354497075080872,-73.1970825195312,25.2913513183594,0.100549526512623,71.3443145751953,4.19347763061523,0.0166717935353518,27.2199611663818
-InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,468.697723388672,55.3331680297852,242.245941162109,5.0,29.425895690918,0.236307725310326,-81.2511291503906,355.713500976562,21.9761047363281,-11.2788619995117,14.0242652893066,2.0,0.140805214643478,4.42819261550903,101.434181213379,0.14925642311573,0.185944408178329,-148.945770263672,4.30232095718384,-0.273040443658829,-20.6758823394775,0.859194815158844,-0.0379020608961582,444.073944091797,76.8103866577148,0.814055621623993,342.639770507812,652.077392578125,1.19535779953003,801.023193359375,25.7086277008057,0.0471278578042984,46.3845100402832
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,461.013916015625,109.337020874023,111.393997192383,1.0,30.7899303436279,0.30444672703743,-92.9344940185547,94.6828842163086,12.55006980896,-7.87028837203979,7.47302532196045,1.0,0.0187439303845167,2.68104219436646,232.720993041992,0.157541796565056,0.495340555906296,-197.808639526367,2.15033602714539,-0.4210304915905,-16.7517032623291,0.981256067752838,-0.0356555618345737,237.099197387695,8.80627727508545,0.504659473896027,4.37821006774902,201.530029296875,0.428951412439346,399.338653564453,15.9061393737793,0.0338557995855808,32.6578407287598
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,378.851257324219,46.8011932373047,128.694381713867,3.0,31.6971015930176,0.287227511405945,-45.3862648010254,124.803604125977,18.9028987884521,-6.07001399993896,5.88402557373047,0.0,0.0956518426537514,10.6666078567505,111.71817779541,0.229376956820488,0.266680181026459,-108.340629577637,0.59872841835022,-0.258617728948593,-14.4896068572998,0.904348134994507,-0.0345878452062607,307.203735351562,40.0706558227539,0.733319818973541,195.485565185547,297.916137695312,0.711149573326111,406.256774902344,14.0456380844116,0.0335280559957027,28.5352458953857
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,270.322174072266,50.7844123840332,89.2123260498047,3.0,17.9451370239258,0.360305935144424,-47.1432456970215,82.8159332275391,11.4568634033203,-9.1321496963501,7.52530384063721,2.0,0.277525216341019,10.3739757537842,135.728637695312,0.251407712697983,0.362754255533218,-125.997085571289,3.11513471603394,-0.336745321750641,-24.406982421875,0.722474753856659,-0.0652311593294144,238.432739257812,103.839218139648,0.637245714664459,102.704109191895,221.337463378906,0.591556131839752,347.334564208984,20.112455368042,0.053753424435854,44.5194358825684
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,337.015197753906,58.4123153686523,73.051872253418,3.0,20.9471378326416,0.293269574642181,-54.9164962768555,68.6799163818359,12.0528631210327,-8.18881797790527,4.46604919433594,2.0,0.0705077946186066,7.49735164642334,161.101913452148,0.206829950213432,0.444321125745773,-151.460388183594,0.390271365642548,-0.417729705572128,-22.5848636627197,0.929492175579071,-0.0622893422842026,201.477996826172,25.5647106170654,0.555678904056549,40.3760833740234,189.420074462891,0.522422969341278,340.880462646484,12.3174200057983,0.0339716039597988,34.9022827148438
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,322.658386230469,28.0468502044678,98.7248764038086,1.0,23.316722869873,0.402958989143372,-24.1556987762451,85.0280227661133,13.2812767028809,-4.46181583404541,5.81694793701172,1.0,0.0937839299440384,4.94607639312744,78.7721862792969,0.144185394048691,0.221239015460014,-67.8435287475586,2.85794997215271,-0.190544858574867,-12.5314245223999,0.906216084957123,-0.0351956710219383,277.277984619141,33.3917846679688,0.778760969638824,198.505798339844,238.809112548828,0.670717597007751,306.652648925781,16.337438583374,0.0458852164447308,28.8688640594482
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,309.175048828125,52.0034408569336,92.1635055541992,2.0,24.8899307250977,0.344647526741028,-51.9944343566895,92.1475372314453,15.8520698547363,-9.784348487854,5.96761226654053,1.0,0.185724049806595,12.4947118759155,136.961730957031,0.219496220350266,0.360716819763184,-136.938003540039,4.96738719940186,-0.360654324293137,-25.7690887451172,0.814275979995728,-0.0678681805729866,242.731491088867,70.5181579589844,0.639283180236816,105.769760131836,242.689437866211,0.639172434806824,379.62744140625,15.7169313430786,0.0413937643170357,41.4860191345215
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,446.922210693359,87.1038513183594,126.249694824219,1.0,24.111930847168,0.386612564325333,-83.3595809936523,120.822685241699,14.7640695571899,-6.64861726760864,8.01975727081299,0.0,0.0324308611452579,0.0,188.576431274414,0.109954178333282,0.408260613679886,-180.470230102539,0.0622423924505711,-0.390711009502411,-14.3939971923828,0.96756911277771,-0.031162440776825,273.325653076172,14.9798831939697,0.591739356517792,84.7492218017578,261.576385498047,0.56630265712738,442.046630859375,17.3624610900879,0.0375890471041203,31.7564582824707
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,311.023956298828,40.2157821655273,87.3789367675781,1.0,21.5499305725098,0.524178326129913,-29.7754230499268,64.6946258544922,10.9320697784424,-4.95755767822266,5.54606103897095,1.0,0.12928207218647,12.4947395324707,112.584907531738,0.284417122602463,0.315183728933334,-83.3569030761719,6.35480833053589,-0.23335936665535,-13.8787841796875,0.870717942714691,-0.0388539396226406,244.619125366211,46.1800765991211,0.684816241264343,132.034225463867,181.113922119141,0.507032155990601,264.470825195312,15.5263109207153,0.0434662252664566,29.4050960540771
-InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,481.195159912109,132.960601806641,189.336441040039,3.0,39.163516998291,0.232068702578545,-164.169052124023,233.777404785156,14.7364835739136,-15.5129413604736,16.5049419403076,1.0,0.152395829558372,12.1738758087158,234.20426940918,0.166679427027702,0.412540555000305,-289.176605224609,5.67691659927368,-0.509371876716614,-27.3253650665283,0.847604155540466,-0.0481324344873428,333.507843017578,86.516960144043,0.587459444999695,99.3035659790039,411.788665771484,0.725347638130188,700.965270996094,29.0727291107178,0.0512103401124477,56.3980941772461
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,675.830810546875,250.206237792969,336.310272216797,6.0,54.5802383422852,0.168481737375259,-584.871032714844,786.14404296875,31.8037605285645,-34.5457916259766,21.6510696411133,4.0,0.117534220218658,6.40075731277466,326.706665039062,0.0937473028898239,0.426597088575363,-763.695068359375,0.271678596735001,-0.997194468975067,-45.1081466674805,0.882465779781342,-0.0588999427855015,439.136993408203,90.0128402709961,0.573402941226959,112.430313110352,1026.50720214844,1.34036135673523,1790.20227050781,28.2708740234375,0.0369146801531315,73.379020690918
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,266.382965087891,22.68039894104,90.1413803100586,3.0,17.3171367645264,0.354584604501724,-19.7728958129883,78.5857467651367,22.1088638305664,-6.34976243972778,4.37702751159668,0.0,0.206932812929153,5.62467908859253,67.5233917236328,0.359123289585114,0.201028555631638,-58.8672561645508,0.71220588684082,-0.175257787108421,-18.904317855835,0.793067157268524,-0.056281354278326,268.366149902344,69.5065689086914,0.798971474170685,200.842758178711,233.96305847168,0.696547627449036,292.830322265625,13.0311517715454,0.0387959443032742,31.9354686737061
-InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,,,,5.0,26.660343170166,,,,13.8976564407349,,,5.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,268.721710205078,68.2801284790039,16.2471618652344,0.0,9.83679294586182,0.36738058924675,-23.1790218353271,5.51541566848755,3.22320699691772,-7.61916828155518,2.51166152954102,0.0,0.0757184252142906,24.3019962310791,234.852874755859,0.710292398929596,0.807787954807281,-79.7253799438477,15.6364164352417,-0.274219363927841,-26.2065029144287,0.924281597137451,-0.0901385545730591,55.8829116821289,22.0140552520752,0.192212015390396,-178.969955444336,18.9705429077148,0.0652501136064529,98.6959228515625,8.63898277282715,0.0297142062336206,34.8454856872559
-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,392.024017333984,106.054359436035,197.963821411133,3.0,44.0671005249023,0.182227268815041,-202.845260620117,378.636260986328,24.8848972320557,-26.1403789520264,11.1583499908447,0.0,0.289010941982269,1.39600932598114,192.344039916992,0.145022705197334,0.348842144012451,-367.887542724609,0.460637629032135,-0.667214274406433,-47.4091415405273,0.710989058017731,-0.0859829410910606,359.034393310547,159.354400634766,0.651157855987549,166.690353393555,686.70849609375,1.24543952941895,1054.59606933594,20.237190246582,0.0367029048502445,67.6463317871094
-InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,483.953552246094,130.832412719727,358.767608642578,9.0,46.8122749328613,0.133460089564323,-353.390075683594,969.0634765625,27.405725479126,-37.3218231201172,25.6235504150391,4.0,0.308355450630188,2.02202129364014,186.979766845703,0.101959869265556,0.267223060131073,-505.049163818359,0.477768540382385,-0.721793472766876,-53.3386650085449,0.691644549369812,-0.0762292146682739,512.734436035156,215.760696411133,0.732776939868927,325.754699707031,1384.94177246094,1.97929632663727,1889.99096679688,36.6200218200684,0.0523356832563877,89.9586868286133
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,775.474243164062,255.69873046875,345.661529541016,1.0,38.3650321960449,0.214513570070267,-197.843566894531,267.451110839844,27.8549671173096,-15.3060646057129,10.1154842376709,0.0,0.0,0.751835584640503,329.732086181641,0.0580920092761517,0.425200581550598,-255.125915527344,0.976686835289001,-0.328993409872055,-19.7376842498779,1.0,-0.0254524052143097,445.742126464844,0.0,0.574799418449402,116.010032653809,344.887176513672,0.444743573665619,600.013061523438,13.0442552566528,0.0168210044503212,32.7819404602051
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,264.560455322266,65.9949340820312,15.3747186660767,0.0,8.96679306030273,0.333333343267441,-23.7841053009033,5.54093885421753,2.35320711135864,-7.92803478240967,2.49706029891968,0.0,0.0725431963801384,22.7199974060059,231.355255126953,0.712559044361115,0.811050951480865,-83.3787841796875,14.745135307312,-0.292296975851059,-27.7929286956787,0.927456796169281,-0.0974323302507401,53.8984069824219,20.6932125091553,0.188949048519135,-177.456848144531,19.4246025085449,0.0680958852171898,102.80339050293,8.75382328033447,0.0306878555566072,36.5467529296875
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,285.568389892578,15.0968236923218,80.610466003418,2.0,15.9079303741455,0.471505552530289,-9.62382507324219,51.387035369873,12.2520704269409,-2.49385213851929,4.23424530029297,2.0,0.076923668384552,4.8187837600708,48.799243927002,0.193905726075172,0.157739534974098,-31.1082248687744,4.43972778320312,-0.100554779171944,-8.06117248535156,0.923076331615448,-0.0260570757091045,260.566711425781,23.7975635528564,0.842260479927063,211.767456054688,166.104370117188,0.536918759346008,197.212600708008,13.6868495941162,0.0442416183650494,21.7480220794678
-InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,961.362182617188,899.900634765625,821.441650390625,20.0,109.542205810547,0.0604786351323128,-5162.681640625,4712.56689453125,62.2617950439453,-171.93962097168,95.894889831543,8.0,0.267254054546356,1.02997303009033,685.900207519531,0.0517889857292175,0.52279007434845,-3934.97290039062,0.0104127936065197,-2.99921846389771,-131.051605224609,0.732745945453644,-0.0998869389295578,626.09912109375,350.637145996094,0.47720992565155,-59.801097869873,3591.89721679688,2.73772788047791,7526.8701171875,73.0906524658203,0.0557093694806099,204.14225769043
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,387.765228271484,135.665588378906,160.198959350586,5.0,39.8963088989258,0.155511260032654,-196.073348999023,231.530700683594,26.5036907196045,-20.8145389556885,9.17732524871826,1.0,0.287110179662704,2.59696483612061,249.415374755859,0.165305271744728,0.458539515733719,-360.472473144531,0.166182994842529,-0.662713229656219,-38.2666397094727,0.712889850139618,-0.0703515782952309,294.518951416016,156.169082641602,0.541460514068604,45.1035690307617,425.659301757812,0.782556414604187,786.131774902344,16.8721199035645,0.0310186706483364,55.1387596130371
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,247.771881103516,19.0161647796631,57.0938949584961,1.0,11.8427581787109,0.838823616504669,-8.00361061096191,24.0299396514893,8.47524166107178,-3.34959769248962,3.06421804428101,0.0,0.101887002587318,23.5781898498535,68.9289855957031,0.210752800107002,0.249850869178772,-29.0111484527588,6.21948623657227,-0.105158373713493,-12.1414794921875,0.898113012313843,-0.0440099202096462,206.951538085938,28.1086387634277,0.750149130821228,138.022537231445,87.1027069091797,0.315726190805435,116.11385345459,11.107048034668,0.0402603559195995,23.2485275268555
-InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,1414.30749511719,1409.14807128906,938.737426757812,13.0,106.243789672852,0.0736392587423325,-5483.1630859375,3652.7392578125,57.0782089233398,-153.625015258789,57.5872573852539,3.0,0.0769921764731407,2.20411777496338,919.640686035156,0.0776234716176987,0.600177526473999,-3578.431640625,0.0312142483890057,-2.33536219596863,-100.25902557373,0.923007845878601,-0.065431222319603,612.640441894531,117.973663330078,0.399822473526001,-307.000244140625,2383.85693359375,1.55575692653656,5962.28857421875,37.5826988220215,0.0245272852480412,137.841720581055
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,258.532135009766,69.7170562744141,3.00213217735291,0.0,12.2399997711182,0.25,-29.5259990692139,1.27143847942352,1.67999994754791,-7.38149976730347,0.635719239711761,0.0,0.041283905506134,16.0765762329102,258.532135009766,0.5,0.958716094493866,-109.491424560547,2.35864877700806,-0.406027644872665,-27.3728561401367,0.958716094493866,-0.101506911218166,11.1328229904175,11.1328229904175,0.041283905506134,-247.399307250977,4.71488237380981,0.0174842234700918,114.20630645752,2.35744118690491,0.00874211173504591,29.730297088623
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,324.795166015625,21.5355587005615,83.9563369750977,1.0,16.7099304199219,0.414612054824829,-8.49031639099121,33.0994834899902,12.55006980896,-2.52312660217285,2.58920788764954,0.0,0.0,2.40563249588013,66.305046081543,0.113325379788876,0.204144194722176,-26.1405277252197,2.47189164161682,-0.080483116209507,-7.7683629989624,1.0,-0.0239177290350199,258.490112304688,0.0,0.795855820178986,192.18505859375,101.908798217773,0.313763290643692,128.049331665039,7.97181797027588,0.0245441403239965,15.7401809692383
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,348.482086181641,34.7269706726074,145.564468383789,4.0,26.6231021881104,0.273766398429871,-44.2775421142578,185.597442626953,22.0108985900879,-8.71731090545654,6.11309623718262,0.0,0.179284006357193,2.38574600219727,81.7860717773438,0.204412758350372,0.192615747451782,-104.278785705566,1.42069971561432,-0.245588704943657,-20.5302848815918,0.820716023445129,-0.0483512170612812,342.821319580078,76.1253128051758,0.807384252548218,261.035247802734,437.103637695312,1.02943015098572,541.382446289062,14.3970556259155,0.0339067466557026,34.9273414611816
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,263.521240234375,29.3668174743652,72.9474487304688,0.0,14.9431371688843,0.520833790302277,-15.038872718811,37.3566970825195,9.83886337280273,-3.95961165428162,4.05337524414062,1.0,0.176151156425476,14.1949462890625,91.8097457885742,0.483215779066086,0.287025660276413,-47.0161628723145,14.0569858551025,-0.146987065672874,-12.3789701461792,0.823848843574524,-0.0387004837393761,228.056259155273,56.3447685241699,0.712974369525909,136.246505737305,116.788581848145,0.365117222070694,163.804748535156,12.6721038818359,0.0396169126033783,25.0510730743408
-InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,699.306030273438,439.332580566406,66.0418395996094,0.0,52.4220008850098,0.239429712295532,-555.173706054688,83.455436706543,14.8159999847412,-43.9445953369141,7.09330797195435,0.0,0.0163046102970839,2.77520537376404,617.997619628906,0.100675337016582,0.86932098865509,-780.948303222656,1.15562784671783,-1.09853935241699,-61.8157043457031,0.983695387840271,-0.0869545266032219,92.8993148803711,11.5908975601196,0.130679026246071,-525.098266601562,117.394569396973,0.165135845541954,898.342834472656,9.97797012329102,0.0140357483178377,71.7936782836914
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,293.044952392578,44.0493202209473,106.513488769531,4.0,21.8407230377197,0.31678780913353,-54.830135345459,132.582046508789,14.9632768630981,-10.9499206542969,6.70043563842773,2.0,0.244776695966721,11.6019802093506,113.522079467773,0.1898432970047,0.292564392089844,-141.305953979492,0.465684592723846,-0.364167839288712,-28.2196826934814,0.755223333835602,-0.0727265998721123,274.502166748047,94.9792861938477,0.707435607910156,160.980072021484,341.684967041016,0.880576372146606,482.990905761719,17.2680854797363,0.0445025973021984,45.4877700805664
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,295.113891601562,53.3348731994629,48.5037002563477,1.0,11.3491716384888,0.542313277721405,-33.1910514831543,30.1845455169678,7.12882804870605,-9.09010696411133,5.11939811706543,0.0,0.0752305239439011,13.0196857452393,167.130264282227,0.240013495087624,0.523719727993011,-104.007553100586,0.996349334716797,-0.325918287038803,-28.4847793579102,0.924769461154938,-0.089259959757328,151.991302490234,24.007682800293,0.476280242204666,-15.1389665603638,94.5863571166992,0.296396017074585,198.593902587891,16.0421562194824,0.0502697341144085,44.5269355773926
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,238.80859375,42.9522323608398,95.4952392578125,4.0,22.2095165252686,0.269324749708176,-62.8892364501953,139.82096862793,14.7364835739136,-12.7007322311401,8.56284713745117,3.0,0.358188599348068,9.21174621582031,115.4365234375,0.143624931573868,0.310242086648941,-169.018325805664,2.75152254104614,-0.454246193170547,-34.1339263916016,0.641811430454254,-0.0917368307709694,256.648773193359,133.276702880859,0.689757883548737,141.212265014648,375.776641845703,1.00992071628571,544.794982910156,23.0131301879883,0.0618490688502789,57.1470565795898
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,380.821044921875,50.0551643371582,94.9695129394531,1.0,20.2299308776855,0.243063971400261,-32.0050048828125,60.7229957580566,12.55006980896,-5.55427932739258,4.82210206985474,0.0,0.0,0.515435397624969,131.440124511719,0.0909933969378471,0.345149308443069,-84.042106628418,1.63653671741486,-0.220686614513397,-14.5850114822388,1.0,-0.0382988564670086,249.380935668945,0.0,0.654850721359253,117.940811157227,159.452835083008,0.418708026409149,243.494934082031,12.6623830795288,0.0332502201199532,27.2473945617676
-InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,333.239501953125,117.45516204834,114.546325683594,3.0,31.6191368103027,0.235716879367828,-173.731231689453,169.428695678711,14.9608631134033,-22.7803134918213,8.11155605316162,1.0,0.308151364326477,4.53124046325684,243.85221862793,0.192733287811279,0.506268978118896,-360.688690185547,0.794017434120178,-0.748836755752563,-47.2949028015137,0.691848635673523,-0.0981903821229935,237.813095092773,148.425827026367,0.493730992078781,-6.03912305831909,351.756042480469,0.730291426181793,712.444702148438,16.840648651123,0.0349633805453777,64.1355514526367
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,378.625305175781,70.8231887817383,72.5339279174805,0.0,12.3071718215942,0.476484477519989,-25.1052474975586,25.7116680145264,5.21282815933228,-9.7576732635498,4.19467163085938,0.0,0.0,36.1017227172852,187.053497314453,0.231378927826881,0.49403327703476,-66.3063125610352,11.6038112640381,-0.175123825669289,-25.7713184356689,1.0,-0.0680654942989349,191.571792602539,0.0,0.50596672296524,4.51829767227173,67.9079513549805,0.179353967308998,134.214263916016,11.0786876678467,0.0292602945119143,36.8500061035156
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,233.246215820312,20.3492622375488,58.5580291748047,2.0,14.4183435440063,0.573127329349518,-14.0011787414551,40.2904777526855,10.3636560440063,-4.22476625442505,3.84845876693726,1.0,0.169659838080406,11.8334617614746,72.4419403076172,0.304902225732803,0.257888227701187,-49.8432121276855,8.23572063446045,-0.177438333630562,-15.0398712158203,0.830340147018433,-0.0535408854484558,208.462478637695,47.6581993103027,0.74211174249649,136.020538330078,143.431259155273,0.510605216026306,193.274475097656,13.7002429962158,0.0487719029188156,28.7401142120361
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,365.63720703125,95.4725799560547,96.1645965576172,4.0,22.9055519104004,0.227560520172119,-120.18920135498,121.060371398926,22.6784496307373,-14.7605724334717,7.88653659820557,0.0,0.164761498570442,2.9875864982605,218.091506958008,0.363705605268478,0.498194456100464,-274.552612304688,0.7212935090065,-0.627170622348785,-33.7181205749512,0.835238516330719,-0.0770235359668732,219.672317504883,72.1266250610352,0.501805543899536,1.58080196380615,276.542663574219,0.631716549396515,551.095275878906,18.0155048370361,0.0411534793674946,51.7336235046387
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,255.512969970703,45.265739440918,94.7744216918945,3.0,20.0739307403564,0.353002548217773,-50.5765113830566,105.893760681152,13.5080699920654,-11.2173557281494,7.24901962280273,2.0,0.317210793495178,9.07796001434326,120.960433959961,0.257008939981461,0.323233991861343,-135.15202331543,0.678937137126923,-0.361157208681107,-29.9753456115723,0.682789206504822,-0.080100990831852,253.258972167969,118.706436157227,0.676765978336334,132.298538208008,282.972412109375,0.756167113780975,418.124420166016,19.3710422515869,0.051763866096735,49.3463897705078
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,324.193969726562,59.5121383666992,45.5895919799805,0.0,7.45358610153198,0.5,-17.7257099151611,13.5788745880127,3.0264139175415,-8.86285495758057,4.66622352600098,0.0,0.0,40.5810012817383,183.569549560547,0.500762104988098,0.566233694553375,-54.6762466430664,26.362642288208,-0.168652877211571,-27.3381233215332,1.0,-0.0843264386057854,140.624435424805,0.0,0.433766335248947,-42.9451141357422,41.8850288391113,0.129197433590889,96.561279296875,14.3933076858521,0.0443972088396549,41.7314300537109
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,399.715118408203,86.984489440918,114.10661315918,3.0,28.3567237854004,0.259276390075684,-87.5541534423828,114.853904724121,16.0432777404785,-9.91035461425781,6.2800178527832,1.0,0.10863795876503,6.97778272628784,193.974838256836,0.276717275381088,0.432562589645386,-195.245193481445,1.45329833030701,-0.435395479202271,-22.100025177002,0.891362071037292,-0.0492829084396362,254.457000732422,48.7167167663574,0.567437410354614,60.4821624755859,256.123443603516,0.571153581142426,451.368621826172,14.0043973922729,0.0312297139316797,36.1044235229492
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,233.34684753418,58.7144622802734,72.5114898681641,4.0,16.0799655914307,0.353954076766968,-57.6992874145508,71.2577667236328,9.36203479766846,-12.9106969833374,6.79640769958496,1.0,0.355842500925064,12.7817068099976,162.082153320312,0.35262069106102,0.44743025302887,-159.279754638672,2.66146683692932,-0.439694195985794,-35.6401748657227,0.644157469272614,-0.0983852446079254,200.169067382812,128.904388427734,0.55256974697113,38.0869026184082,196.708129882812,0.543015778064728,355.987884521484,18.7615871429443,0.0517916418612003,54.4017601013184
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,327.808471679688,28.5515289306641,96.2717361450195,2.0,21.1303081512451,0.474806219339371,-21.5507755279541,72.6661758422852,16.787691116333,-3.78737950325012,3.79098439216614,1.0,0.0721614733338356,7.92385768890381,80.8130722045898,0.165455833077431,0.228735640645027,-60.997932434082,2.87327408790588,-0.172650307416916,-10.7199077606201,0.927838504314423,-0.030341936275363,272.490295410156,25.4948921203613,0.771264374256134,191.677230834961,205.67643737793,0.582152545452118,266.674377441406,10.7301111221313,0.0303708147257566,21.4500198364258
-InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,429.371185302734,177.001159667969,259.164733886719,4.0,41.5695152282715,0.185992956161499,-329.693603515625,482.736694335938,21.5064830780029,-34.5030670166016,21.9796333312988,0.0,0.349859774112701,1.90157556533813,268.009552001953,0.181154012680054,0.405811548233032,-499.211608886719,3.54926180839539,-0.755890369415283,-52.2434501647949,0.650140225887299,-0.0791053771972656,392.419036865234,231.057388305664,0.594188451766968,124.409477233887,730.944580078125,1.10677313804626,1230.15612792969,33.2808647155762,0.0503928288817406,85.5243148803711
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,473.112274169922,122.595115661621,101.240104675293,1.0,28.42551612854,0.124020770192146,-169.006195068359,139.566787719727,21.9544849395752,-19.9737682342529,3.47314500808716,0.0,0.0,5.00042247772217,259.124786376953,0.282481223344803,0.547702491283417,-357.22216796875,0.0,-0.755047380924225,-42.2178192138672,1.0,-0.0892342552542686,213.987487792969,0.0,0.452297478914261,-45.1372909545898,294.997161865234,0.62352466583252,652.219360351562,7.3410587310791,0.0155165260657668,49.5588798522949
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,562.536743164062,130.322387695312,277.83203125,4.0,50.5798606872559,0.177294686436653,-204.143295288086,435.209533691406,26.4201393127441,-15.6288614273071,15.0938472747803,0.0,0.119481205940247,5.13498687744141,203.989013671875,0.149024114012718,0.319296777248383,-319.538269042969,0.309316098690033,-0.500161945819855,-24.4633026123047,0.880518794059753,-0.0382915437221527,434.880615234375,76.3329162597656,0.680703222751617,230.891616821289,681.218078613281,1.066286444664,1000.75634765625,23.6258640289307,0.0369807295501232,48.089168548584
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,306.029632568359,34.856746673584,58.7973899841309,0.0,15.7451372146606,0.335332036018372,-13.7320623397827,23.1636486053467,11.0948629379272,-3.85742831230164,1.61948645114899,0.0,0.0,13.8186702728271,113.89990234375,0.272137105464935,0.372185885906219,-44.8716773986816,0.0,-0.146625265479088,-12.604754447937,1.0,-0.0411880202591419,192.129730224609,0.0,0.627814114093781,78.2298202514648,75.6908721923828,0.247331827878952,120.562545776367,5.29192686080933,0.0172922052443027,17.8966808319092
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,347.409606933594,25.0768356323242,97.7129592895508,2.0,26.4238948822021,0.427636295557022,-17.4684715270996,68.066650390625,19.9961051940918,-2.81960248947144,3.46352434158325,0.0,0.00857314560562372,1.28468263149261,71.5634994506836,0.0682967007160187,0.204225718975067,-49.8509864807129,0.976017475128174,-0.14226321876049,-8.04649543762207,0.991426825523376,-0.0229628402739763,278.850250244141,3.00414800643921,0.795774281024933,207.286743164062,194.246505737305,0.554334700107574,244.097503662109,9.88409900665283,0.0282069388777018,17.9305934906006
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,231.076568603516,74.6728286743164,154.846298217773,9.0,33.1586875915527,0.137538269162178,-213.523132324219,442.775024414062,22.707311630249,-25.2723693847656,21.3644981384277,7.0,0.517667531967163,3.04345750808716,155.866638183594,0.0746685117483139,0.32534471154213,-445.692657470703,2.35219216346741,-0.930306434631348,-52.7517051696777,0.482332438230515,-0.110110074281693,323.214904785156,248.004974365234,0.674655318260193,167.348266601562,924.216430664062,1.92914211750031,1369.90905761719,44.5946998596191,0.0930837392807007,97.3464050292969
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,380.579254150391,62.2583045959473,112.649833679199,2.0,30.7391014099121,0.372466444969177,-64.545036315918,116.787422180176,16.9228973388672,-8.9626350402832,5.92376041412354,1.0,0.0900027081370354,10.724102973938,148.864898681641,0.203206539154053,0.355948597192764,-154.332656860352,1.7981379032135,-0.369022458791733,-21.430419921875,0.909997284412384,-0.0512419529259205,269.355316162109,37.6409530639648,0.644051432609558,120.490417480469,279.248657226562,0.667707204818726,433.581298828125,14.1642141342163,0.0338678359985352,35.5946350097656
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,,,2.0,30.9043445587158,,,,13.8336563110352,,,2.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,360.050170898438,67.084846496582,98.2262115478516,2.0,21.0319309234619,0.391176760196686,-51.099666595459,74.8205718994141,13.5080699920654,-10.5600509643555,4.63573980331421,0.0,0.114452101290226,18.2032012939453,164.996032714844,0.191126838326454,0.405809789896011,-125.680267333984,0.571014761924744,-0.309112191200256,-25.9725780487061,0.885547876358032,-0.0638798773288727,241.588607788086,46.5344657897949,0.594190180301666,76.5925750732422,184.022125244141,0.452604711055756,309.702392578125,11.4016599655151,0.0280425250530243,37.3742370605469
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,205.961151123047,32.040355682373,55.9566078186035,2.0,12.6447582244873,0.507070124149323,-19.7114429473877,34.4248847961426,9.43324184417725,-7.1684045791626,2.60839986801147,0.0,0.305693119764328,13.386604309082,108.009880065918,0.429584622383118,0.364107519388199,-66.4484100341797,3.39097428321838,-0.224001407623291,-24.1651039123535,0.69430685043335,-0.0814619585871696,188.632934570312,90.6816711425781,0.635892510414124,80.6230621337891,116.048263549805,0.391205370426178,182.496673583984,8.79306602478027,0.029641930013895,32.9581680297852
-InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,,,,3.0,32.2139282226562,,,,19.0240707397461,,,1.0,,,,,,,,,,,,,,,,,,,,,
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,424.02685546875,165.470108032227,218.278961181641,2.0,47.7431030273438,0.195106759667397,-305.654663085938,403.202606201172,18.178897857666,-28.9217567443848,20.8740787506104,2.0,0.315505921840668,6.88440275192261,267.113525390625,0.159760817885399,0.43119353055954,-493.409362792969,1.26108980178833,-0.796496212482452,-46.6875419616699,0.684494078159332,-0.0753663256764412,352.361297607422,195.447982788086,0.56880646944046,85.2477569580078,650.878112792969,1.0506933927536,1144.28747558594,33.6964111328125,0.0543951243162155,80.3839492797852
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,683.417785644531,305.170928955078,230.266464233398,5.0,53.9291038513184,0.131987690925598,-651.054382324219,491.252532958984,25.6128978729248,-37.7440338134766,17.4834403991699,3.0,0.0660321563482285,2.13879108428955,417.050659179688,0.138939648866653,0.569947004318237,-889.739624023438,0.0558709464967251,-1.21592998504639,-51.5814971923828,0.93396782875061,-0.0704919621348381,314.685211181641,48.3180961608887,0.430053025484085,-102.365440368652,671.352294921875,0.917478919029236,1561.09191894531,23.893102645874,0.0326526314020157,75.4746017456055
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,299.312561035156,45.9487266540527,55.6348037719727,1.0,14.3739652633667,0.575069785118103,-21.5889358520508,26.1399250030518,7.92603492736816,-3.63217329978943,3.56041717529297,0.0,0.0608968622982502,11.1616172790527,144.165664672852,0.286530375480652,0.452324569225311,-67.7360076904297,5.55077266693115,-0.212523996829987,-11.3960647583008,0.939103126525879,-0.0357555337250233,174.556045532227,19.4091529846191,0.547675430774689,30.3903923034668,82.0148849487305,0.257324457168579,149.750900268555,11.1709280014038,0.0350491590797901,22.5669918060303
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,153.413757324219,8.46699237823486,30.1461524963379,1.0,6.98917198181152,1.0,-3.1833164691925,11.3339824676514,6.28882789611816,-3.1833164691925,1.8384565114975,0.0,0.21927747130394,43.0885238647461,43.0885238647461,0.187773495912552,0.21927747130394,-16.1998958587646,2.6101086139679,-0.0824412629008293,-16.1998958587646,0.780722558498383,-0.0824412629008293,153.413757324219,43.0885238647461,0.780722558498383,110.325233459473,57.6786308288574,0.293526530265808,73.8785247802734,9.3559045791626,0.0476121939718723,25.5558013916016
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,432.700897216797,123.171684265137,131.405822753906,4.0,31.9395160675049,0.178247466683388,-194.59651184082,207.605484008789,28.5644836425781,-23.0777339935303,11.3003368377686,0.0,0.142413839697838,1.03048598766327,244.118591308594,0.287396132946014,0.483827829360962,-385.678161621094,5.43571138381958,-0.764390051364899,-45.7386283874512,0.857586145401001,-0.0906511098146439,260.438140869141,71.8558654785156,0.516172170639038,16.31955909729,411.461120605469,0.815490245819092,797.139282226562,22.3965644836426,0.0443885922431946,68.1351928710938
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,327.735382080078,80.6330337524414,88.9284973144531,4.0,26.2671375274658,0.243494555354118,-111.103118896484,122.533332824707,16.0148620605469,-12.2524509429932,7.12757301330566,3.0,0.204097896814346,7.17715406417847,195.816513061523,0.160020217299461,0.475538462400436,-269.812835693359,3.89751243591309,-0.655237793922424,-29.754955291748,0.795902073383331,-0.0722596123814583,215.961975097656,84.0431289672852,0.524461507797241,20.1454620361328,297.570983886719,0.722648143768311,567.3837890625,17.3092403411865,0.0420353189110756,47.0641937255859
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,623.16748046875,192.256057739258,314.151031494141,2.0,33.6631011962891,0.239195823669434,-297.386016845703,485.935913085938,22.9688987731934,-28.060676574707,22.0219841003418,0.0,0.124300889670849,9.08724212646484,270.165649414062,0.0680282711982727,0.379647254943848,-417.898376464844,1.33070516586304,-0.587246954441071,-39.4319496154785,0.875699102878571,-0.0554113015532494,441.457183837891,88.4553527832031,0.620352745056152,171.291534423828,682.85595703125,0.959575653076172,1100.75439453125,30.9461460113525,0.0434867218136787,70.3780975341797
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,358.911804199219,62.3364677429199,89.97509765625,1.0,22.2603435516357,0.358369529247284,-60.3677597045898,87.1335067749023,11.2576560974121,-8.81227684020996,6.45265865325928,1.0,0.0803526490926743,4.09258890151978,159.726043701172,0.132277294993401,0.409269422292709,-154.681594848633,0.8985475897789,-0.396343916654587,-22.5798835754395,0.919647336006165,-0.0578569173812866,230.54508972168,31.3593196868896,0.590730547904968,70.8190383911133,223.264022827148,0.572074174880981,377.945617675781,16.5337829589844,0.0423648618161678,39.1136665344238
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,274.155914306641,28.2429008483887,59.3787994384766,1.0,16.3275508880615,0.526972889900208,-16.2093238830566,34.0790138244629,6.9924488067627,-3.15915203094482,4.64573574066162,1.0,0.0738276764750481,11.5163097381592,95.4121017456055,0.216230019927025,0.322327673435211,-54.759449005127,6.46722555160522,-0.184992119669914,-10.6724643707275,0.926172316074371,-0.0360544472932816,200.597534179688,21.8537044525146,0.677672326564789,105.185432434082,115.128059387207,0.388933509588242,169.887512207031,15.6945419311523,0.0530203767120838,26.3670063018799
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,387.029693603516,85.5254440307617,64.2665481567383,0.0,21.7287578582764,0.191561058163643,-56.5692253112793,42.5079193115234,9.0712423324585,-9.40554141998291,3.30752015113831,0.0,0.0,8.74507331848145,220.979019165039,0.198885351419449,0.57096141576767,-146.162490844727,0.600448906421661,-0.377651870250702,-24.3018608093262,1.0,-0.062790684401989,166.050674438477,0.0,0.42903858423233,-54.9283409118652,109.831153869629,0.28377965092659,255.99365234375,8.54590797424316,0.0220807529985905,32.8477668762207
\ No newline at end of file
+SMILES,FNSA-1,THSA,PPSA-1,PNSA-1,FPSA-2,WNSA-1,FNSA-3,PPSA-3,FPSA-3,apol,WPSA-1,DPSA-1,RNCG,bpol,TPSA,RNCS,WPSA-3,RPCG,nHBAcc,RPCS
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.418697983026505,345.358489990234,200.757583618164,144.60090637207,0.288646668195724,49.9391479492188,-0.0231663528829813,12.4532918930054,0.0360590294003487,22.9343433380127,69.3333358764648,56.1566886901855,0.123182572424412,8.74565601348877,0.0,1.73939263820648,4.30084991455078,0.125589475035667,0.0,2.72550868988037
+InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,,,,,,,,,,29.9155502319336,,,,15.7444486618042,,,,,3.0,
+InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.402980536222458,473.638549804688,324.202301025391,218.832427978516,1.12467038631439,118.833610534668,-0.0539307706058025,23.2822227478027,0.042874276638031,38.069896697998,176.053115844727,105.369895935059,0.156257629394531,24.7861042022705,69.3961791992188,3.16842842102051,12.6430549621582,0.12481415271759,5.0,1.02841210365295
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.755409002304077,572.33203125,139.987243652344,432.344757080078,0.211941912770271,247.444747924805,-0.0772802904248238,9.625394821167,0.0168178509920835,35.3539657592773,80.1191787719727,-292.357513427734,0.147448465228081,7.56603479385376,0.0,9.4028091430664,5.50892162322998,0.141034826636314,0.0,0.718527555465698
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.266856014728546,219.441909790039,263.9072265625,96.059211730957,0.55940043926239,34.5780906677246,-0.102068468928337,23.6864261627197,0.0658017620444298,10.8847579956055,94.9977493286133,167.848022460938,0.515052974224091,8.47524166107178,140.524520874023,26.8426666259766,8.52631855010986,0.275024473667145,2.0,12.2290506362915
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.317462116479874,335.439605712891,313.231872558594,145.690460205078,1.15897464752197,66.8606033325195,-0.0632389411330223,27.7171878814697,0.0603962503373623,33.7275161743164,143.749099731445,167.541412353516,0.204258933663368,16.7164840698242,123.482734680176,2.68166565895081,12.7200365066528,0.218649342656136,5.0,0.405697405338287
+InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,,,,,,,,,,29.5843448638916,,,,16.4736557006836,,,,,3.0,
+InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.390865981578827,227.796661376953,222.899047851562,143.028717041016,0.899799764156342,52.3381767272949,-0.0944852605462074,14.1797428131104,0.0387501157820225,26.6875152587891,81.5649490356445,79.8703308105469,0.234970092773438,16.7164840698242,138.131103515625,6.33033037185669,5.18876123428345,0.251325368881226,5.0,1.27251887321472
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.243920087814331,308.408599853516,253.690734863281,81.8435516357422,0.456772297620773,27.4613189697266,-0.047132421284914,12.1040287017822,0.0360738933086395,17.1431369781494,85.121940612793,171.847183227539,0.519317388534546,12.1168632507324,27.1256885528564,14.086841583252,4.06131649017334,0.202220171689987,2.0,4.38405418395996
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.426722079515457,297.980895996094,190.023452758789,141.444839477539,0.474046289920807,46.8844795227051,-0.0621903538703918,17.769947052002,0.0536097921431065,19.607551574707,62.9867515563965,48.5786094665527,0.364190459251404,6.75244903564453,33.4874153137207,4.75174856185913,5.89017391204834,0.150138646364212,2.0,2.68034934997559
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.30091667175293,380.979522705078,266.33642578125,114.643096923828,0.460021615028381,43.6766738891602,-0.0278523825109005,12.8539485931396,0.0337392091751099,26.8435153961182,101.468734741211,151.693344116211,0.251741081476212,14.7364835739136,0.0,1.72755217552185,4.89709138870239,0.094676397740841,1.0,1.69020962715149
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.607453286647797,442.177795410156,203.556549072266,314.997161865234,0.562516391277313,163.342956542969,-0.0887386575341225,11.7305631637573,0.0226216930896044,37.9251365661621,105.55500793457,-111.440620422363,0.194431900978088,17.6948623657227,76.3759307861328,5.37108373641968,6.08292722702026,0.188113421201706,3.0,0.0
+InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.340834885835648,456.133270263672,406.350067138672,210.11164855957,1.2855396270752,129.525787353516,-0.0807600766420364,39.8857421875,0.0647010803222656,38.6455154418945,250.499252319336,196.238403320312,0.154761627316475,12.3944835662842,160.32844543457,3.15876746177673,24.5880317687988,0.101241655647755,6.0,1.90398037433624
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.386459350585938,280.863159179688,230.21794128418,145.010559082031,0.741922616958618,54.4120941162109,-0.0775830298662186,17.6028728485107,0.0469124093651772,25.6507225036621,86.3843307495117,85.2073822021484,0.324988603591919,19.4472770690918,94.365333557129,11.2914743423462,6.60509967803955,0.173536017537117,3.0,5.73542451858521
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.413260966539383,476.961059570312,331.463836669922,233.461654663086,0.668344795703888,131.888442993164,-0.0439642928540707,21.9790287017822,0.0389060638844967,37.7723083496094,187.252380371094,98.002197265625,0.264260560274124,15.8296909332275,87.9644470214844,5.26808834075928,12.4165134429932,0.209171205759048,1.0,5.2889986038208
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.384912073612213,1140.69958496094,730.577697753906,457.183746337891,1.2753232717514,543.025207519531,-0.0287140160799026,26.5692768096924,0.0223692040890455,70.7861328125,867.752014160156,273.393981933594,0.150228843092918,47.289867401123,47.0618667602539,0.744432389736176,31.5579624176025,0.141805157065392,4.0,0.615422189235687
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.335901111364365,376.68212890625,294.612548828125,149.01496887207,0.957928478717804,66.1071395874023,-0.0562401935458183,26.9827842712402,0.0608230642974377,32.4751014709473,130.698226928711,145.597564697266,0.209673345088959,16.2648983001709,66.9453735351562,4.95266246795654,11.9703054428101,0.0993306338787079,4.0,2.24793720245361
+InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.236218854784966,545.194152832031,487.422973632812,150.748016357422,1.44206476211548,96.2030181884766,-0.0447971597313881,27.9037551879883,0.0437245741486549,52.5286521911621,311.059204101562,336.674957275391,0.184827923774719,33.8073463439941,92.9768524169922,3.68458271026611,17.8073673248291,0.0763495489954948,4.0,0.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.604390025138855,170.597671508789,87.022933959961,132.948608398438,0.143353015184402,29.2449073791504,-0.102571479976177,10.8164529800415,0.0491720587015152,5.83058595657349,19.1425685882568,-45.925666809082,0.623035907745361,3.80941390991211,49.3738594055176,30.7616882324219,2.37931180000305,0.522070586681366,0.0,16.6975288391113
+InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,0.450830727815628,659.043518066406,416.835479736328,342.193664550781,0.806926369667053,259.734954833984,-0.0586614087224007,27.8045349121094,0.0366317108273506,52.8070335388184,316.390258789062,74.6418304443359,0.256248772144318,26.236967086792,99.9856262207031,5.10837173461914,21.1044521331787,0.14821857213974,1.0,3.1936469078064
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.296343892812729,499.1474609375,459.878662109375,193.677322387695,1.47558069229126,126.578979492188,-0.0564371533691883,23.5344791412354,0.0360098890960217,55.7060317993164,300.556457519531,266.201354980469,0.157860830426216,35.2959671020508,154.408538818359,3.35828590393066,15.3811006546021,0.129117384552956,6.0,0.389814496040344
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.325340539216995,246.555847167969,240.161773681641,115.813034057617,0.622469305992126,41.2265243530273,-0.0764427706599236,16.0781669616699,0.045166589319706,20.0739307403564,85.4915390014648,124.348731994629,0.359317004680634,13.5080699920654,109.418960571289,10.8264503479004,5.72342252731323,0.280604749917984,3.0,8.60402488708496
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.438904255628586,187.46826171875,187.458541870117,146.635131835938,0.501027345657349,48.9898719787598,-0.0990786254405975,22.2126350402832,0.0664862468838692,16.164758682251,62.6287117004395,40.8234024047852,0.400645881891251,6.559241771698,146.625411987305,13.246940612793,7.42110061645508,0.244030743837357,0.0,9.45810222625732
+InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.310066938400269,828.065612792969,682.578430175781,306.761627197266,1.80654180049896,303.491577148438,-0.0405883155763149,40.5351867675781,0.0409719422459602,61.7825813293457,675.30224609375,375.816802978516,0.14866216480732,41.6174163818359,161.274459838867,5.19055271148682,40.103084564209,0.113335512578487,7.0,0.0
+InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.306577026844025,495.203002929688,464.572021484375,205.397155761719,0.819966197013855,137.609756469727,-0.0411167405545712,36.328670501709,0.054224394261837,42.6258964538574,311.248931884766,259.174865722656,0.23662705719471,20.2941055297852,174.766174316406,9.23225212097168,24.33909034729,0.178123235702515,3.0,17.9255523681641
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.341396361589432,278.14501953125,217.889419555664,112.946014404297,0.531887948513031,37.3665428161621,-0.0574009157717228,19.3920841217041,0.0586154982447624,18.0943431854248,72.0855407714844,104.943397521973,0.372716456651688,7.42565584182739,52.6903991699219,5.24720001220703,6.41558837890625,0.153498813509941,2.0,4.59099769592285
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.367618501186371,340.696411132812,232.603881835938,135.218200683594,0.340443581342697,49.7362442016602,-0.0563254877924919,14.8026857376099,0.0402441471815109,17.8407573699951,85.5568466186523,97.3856735229492,0.489779651165009,8.29924201965332,27.1256885528564,13.2856111526489,5.4447546005249,0.155686259269714,1.0,3.58530688285828
+InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.309387922286987,474.795684814453,445.378204345703,199.525375366211,1.80425477027893,128.674621582031,-0.0846432372927666,44.3424758911133,0.0687583014369011,41.075065612793,287.225982666016,245.852813720703,0.150420859456062,28.9269332885742,170.107894897461,5.02063131332397,28.5966186523438,0.0804756805300713,8.0,1.96009576320648
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.394694894552231,233.457336425781,192.681793212891,125.639984130859,0.450839400291443,39.9939422607422,-0.0819263383746147,12.8542957305908,0.0403814539313316,12.5531721115112,61.3348121643066,67.0418167114258,0.402633428573608,8.86482810974121,84.8644485473633,9.99882507324219,4.09180212020874,0.48702672123909,3.0,4.68679809570312
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.55217581987381,358.212738037109,177.298889160156,218.61296081543,0.199025839567184,86.5514602661133,-0.0532087571918964,13.130744934082,0.0331658311188221,10.853964805603,70.1947326660156,-41.3140716552734,0.671462893486023,7.74603509902954,37.6991119384766,25.3135547637939,5.19861745834351,0.421717315912247,1.0,14.8335084915161
+InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.33200541138649,762.849731445312,521.541320800781,259.215484619141,0.701174795627594,202.384262084961,-0.0246056411415339,33.0386695861816,0.0423162095248699,37.94189453125,407.196960449219,262.325836181641,0.287922322750092,17.05810546875,17.9070777893066,5.15584754943848,25.795166015625,0.11823546141386,3.0,3.50491809844971
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.222730323672295,394.634185791016,341.120056152344,97.7495727539062,0.778003990650177,42.8993186950684,-0.0359999090433121,12.881196975708,0.0293508507311344,29.3546886444092,149.707229614258,243.370483398438,0.301293849945068,21.9833126068115,44.2354583740234,0.463347345590591,5.6531662940979,0.362270295619965,3.0,2.32415413856506
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.313403397798538,311.570068359375,222.497055053711,101.560844421387,0.421060681343079,32.9115943908691,-0.0345887653529644,11.9694061279297,0.0369360111653805,19.3295516967773,72.101921081543,120.93620300293,0.395191729068756,10.5904493331909,12.4878311157227,4.93508768081665,3.87878060340881,0.213298976421356,2.0,0.965947031974792
+InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.286683857440948,405.060638427734,418.911224365234,168.36164855957,1.45216631889343,98.8742294311523,-0.0694280341267586,32.8961868286133,0.0560151673853397,45.4006881713867,246.015197753906,250.549575805664,0.192374989390373,26.1133117675781,182.212249755859,3.11185693740845,19.3190383911133,0.133995652198792,3.0,4.05806493759155
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.432060778141022,174.930328369141,182.151016235352,138.571716308594,0.476378351449966,44.4430999755859,-0.101332977414131,21.1305847167969,0.0658842772245407,16.164758682251,58.4199714660645,43.5792961120605,0.429665774106979,6.559241771698,145.792404174805,15.0752372741699,6.77705907821655,0.259644895792007,0.0,10.0288095474243
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.353047072887421,400.699859619141,314.624908447266,171.693176269531,0.967369198799133,83.4974975585938,-0.0599679388105869,30.819673538208,0.0633734911680222,34.8551025390625,153.007781982422,142.931732177734,0.201304972171783,12.6648979187012,85.6182174682617,2.69765901565552,14.9881649017334,0.0829052925109863,4.0,1.4708958864212
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.336249619722366,137.836196899414,207.881088256836,105.310569763184,0.594361841678619,32.9823913574219,-0.096130184829235,30.9788684844971,0.0989134535193443,9.5579652786255,65.1066207885742,102.570510864258,0.363919317722321,7.38203477859497,175.355453491211,8.88195610046387,9.7023229598999,0.307224780321121,3.0,12.656964302063
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.2035903185606,340.584564208984,271.244842529297,69.3397216796875,0.334594696760178,23.616039276123,-0.0222538411617279,8.97875022888184,0.0263627637177706,18.4699306488037,92.3818054199219,201.905120849609,0.387785345315933,12.55006980896,0.0,1.30201923847198,3.05802392959595,0.107013434171677,1.0,2.22294759750366
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.603282511234283,687.635559082031,272.797058105469,414.838500976562,0.415878683328629,285.257720947266,-0.0606106445193291,18.0872001647949,0.02630346827209,41.5411376953125,187.5849609375,-142.041442871094,0.124397866427898,11.9388628005981,0.0,8.90415668487549,12.4374027252197,0.265073329210281,0.0,0.0
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.494939833879471,140.554000854492,186.95849609375,183.212249755859,0.711411714553833,67.8198089599609,-0.129067793488503,31.4740772247314,0.0850258320569992,15.1219654083252,69.2065658569336,3.7462592124939,0.237448588013649,8.04203510284424,229.616744995117,6.55263566970825,11.650782585144,0.195751592516899,5.0,5.97143983840942
+InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.436434596776962,304.575286865234,247.348587036133,191.55094909668,0.731441140174866,84.0716171264648,-0.0786268636584282,23.1646957397461,0.0527790412306786,32.3803443908691,108.561180114746,55.7976379394531,0.277091830968857,10.6616563796997,134.324249267578,7.45724153518677,10.166974067688,0.167824178934097,2.0,6.39312219619751
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,,,14.4047584533691,,,,8.47524166107178,,,,,1.0,
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.432751148939133,183.927917480469,152.969650268555,116.699729919434,0.468950837850571,31.4703426361084,-0.0985294356942177,12.9207067489624,0.0479131415486336,11.7579650878906,41.2512283325195,36.2699165344238,0.404590845108032,7.08403491973877,85.7414474487305,13.6308660507202,3.48431897163391,0.281978189945221,3.0,0.319242000579834
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.197400376200676,593.223205566406,511.993682861328,125.925491333008,0.86146205663681,80.3302841186523,-0.0222997553646564,16.7547397613525,0.0262646768242121,35.5742721557617,326.610595703125,386.068206787109,0.24514028429985,34.0557250976562,44.6959609985352,5.01258563995361,10.6881704330444,0.25693279504776,4.0,0.622775793075562
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.297824412584305,463.470336914062,385.383331298828,163.458480834961,1.09362053871155,89.7128448486328,-0.0548083670437336,27.5547962188721,0.0502053536474705,39.1126861572266,211.51448059082,221.924850463867,0.222817689180374,20.0033111572266,85.3714828491211,3.42027568817139,15.1232242584229,0.0797325149178505,2.0,1.57158720493317
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.106540583074093,331.950622558594,316.100494384766,37.6934089660645,0.435424357652664,13.3356990814209,-0.0249828547239304,11.0418529510498,0.0312098432332277,17.603515625,111.834434509277,278.407104492188,0.77616161108017,15.0344839096069,21.8432884216309,16.9539222717285,3.90654015541077,0.123332180082798,1.0,0.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.201651781797409,264.656036376953,211.287689208984,53.3683624267578,0.216638594865799,14.1242589950562,-0.0157188531011343,7.43793439865112,0.028104156255722,12.3743438720703,55.9185638427734,157.919326782227,0.368415772914886,8.74565601348877,0.0,9.1530818939209,1.96849429607391,0.196872562170029,0.0,6.17570829391479
+InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.367988616228104,465.570678710938,429.862487792969,250.28742980957,1.59007966518402,170.232971191406,-0.0731776356697083,31.984920501709,0.0470262803137302,64.4416198730469,292.370941162109,179.575057983398,0.155744194984436,32.564380645752,214.579223632812,3.55276966094971,21.7545413970947,0.103899396955967,5.0,0.431309461593628
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.327361315488815,255.324691772461,241.678009033203,117.620391845703,0.839886844158173,42.2608184814453,-0.0815185755491257,16.5209102630615,0.0459810271859169,21.8407230377197,86.8345260620117,124.0576171875,0.315409749746323,14.9632768630981,103.973709106445,8.81184387207031,5.93593645095825,0.189249560236931,4.0,0.428518325090408
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.216416105628014,430.125854492188,359.712341308594,99.3480606079102,0.817210853099823,45.6067581176758,-0.0324533060193062,19.2606449127197,0.0419566668570042,30.2991027832031,165.129684448242,260.3642578125,0.331758260726929,19.1368980407715,28.9345264434814,5.02638864517212,8.84179878234863,0.101118057966232,0.0,0.629645228385925
+InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.533232390880585,510.707641601562,238.381790161133,272.325836181641,0.35937488079071,139.078887939453,-0.040566761046648,15.3006639480591,0.0299597308039665,36.8651351928711,121.74340057373,-33.9440498352051,0.164554670453072,11.0948629379272,0.0,7.03418159484863,7.8141655921936,0.17430254817009,0.0,1.77603185176849
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.328831672668457,402.665649414062,436.275512695312,213.748474121094,1.7804958820343,138.941635131836,-0.0972247421741486,38.5071563720703,0.0592395924031734,32.9958953857422,283.589569091797,222.527053833008,0.148254826664925,20.2941055297852,247.358367919922,2.27150559425354,25.0305767059326,0.0891048386693001,8.0,0.0504400841891766
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.115690551698208,214.095748901367,214.095748901367,28.0092620849609,0.461000919342041,6.78118228912354,-0.0303155109286308,12.7517719268799,0.052670419216156,11.0543441772461,51.8336524963379,186.086486816406,0.515679061412811,8.74565601348877,28.0092620849609,8.44452953338623,3.08726787567139,0.263350993394852,2.0,6.19871854782104
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.385846018791199,317.009704589844,311.189544677734,195.506729125977,1.30552911758423,99.0625381469727,-0.0819964036345482,37.1294097900391,0.0732774510979652,34.1031036376953,157.678588867188,115.682807922363,0.153296291828156,19.1368980407715,189.686569213867,5.22574806213379,18.8133335113525,0.129555895924568,6.0,1.63789188861847
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.602276384830475,582.710876464844,241.034439086914,365.000610351562,0.400227338075638,221.203170776367,-0.0651031211018562,17.3468894958496,0.0286235734820366,33.6535491943359,146.075317382812,-123.966178894043,0.305923640727997,11.6644487380981,23.3241901397705,7.13542079925537,10.5128231048584,0.125786408782005,0.0,0.78325092792511
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.304389595985413,340.859191894531,295.458282470703,129.288497924805,0.719877660274506,54.9148750305176,-0.0576993450522423,17.7145442962646,0.0417061299085617,24.1323089599609,125.49494934082,166.169784545898,0.323197364807129,15.8296909332275,83.8876037597656,9.25031566619873,7.52419519424438,0.225514903664589,3.0,0.758858919143677
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.267713010311127,267.641448974609,275.467742919922,100.706825256348,0.868791699409485,37.8833465576172,-0.0733679309487343,15.8368301391602,0.0420996844768524,29.8794803619385,103.623954772949,174.76091003418,0.279419660568237,18.8825187683105,108.533126831055,8.18832302093506,5.95741271972656,0.218680948019028,3.0,0.825266480445862
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.352258801460266,252.666091918945,233.105026245117,126.768676757812,0.507577419281006,45.6207160949707,-0.0609642378985882,19.4870738983154,0.054149754345417,22.7783432006836,83.8883743286133,106.336349487305,0.354353904724121,11.6196556091309,107.207618713379,7.11457538604736,7.01288557052612,0.340491086244583,1.0,12.1642713546753
+InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.365131705999374,461.722198486328,344.114807128906,197.910705566406,0.68709272146225,107.272644042969,-0.0472221560776234,21.535270690918,0.0397311002016068,35.2103080749512,186.518997192383,146.204116821289,0.321722656488419,15.5316905975342,80.3033142089844,13.2120304107666,11.6726655960083,0.202459469437599,2.0,4.87295389175415
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.345786333084106,412.726593017578,320.783050537109,169.550704956055,1.1506119966507,83.1364364624023,-0.0595134496688843,16.0107326507568,0.0326527245342731,35.9554824829102,157.290756225586,151.232345581055,0.154014647006989,23.6245193481445,77.6071548461914,0.571549355983734,7.85060262680054,0.0970291495323181,6.0,0.0366172306239605
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.459592163562775,424.626800537109,243.382522583008,206.985717773438,0.738242983818054,93.2197875976562,-0.0565062910318375,21.7098236083984,0.0482046045362949,32.7455177307129,109.611755371094,36.3968086242676,0.20823435485363,15.9944839477539,25.7414245605469,0.441576570272446,9.77741527557373,0.104883171617985,3.0,2.37359595298767
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.729118406772614,380.788360595703,112.745277404785,303.470794677734,0.326546669006348,126.309410095215,-0.0824280008673668,11.2655029296875,0.0270664785057306,19.131965637207,46.9263954162598,-190.725494384766,0.167047291994095,11.0220346450806,35.4277076721191,2.90196347236633,4.68888330459595,0.143301486968994,0.0,0.253234624862671
+InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.54423326253891,1170.49389648438,583.785949707031,697.101684570312,1.73240911960602,892.908874511719,-0.0608682334423065,38.9490852355957,0.0304078869521618,108.576133728027,747.76416015625,-113.315742492676,0.0760462805628777,64.9298629760742,110.393730163574,0.0,49.8894004821777,0.077561654150486,11.0,0.0467840880155563
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.665242314338684,290.461120605469,97.2340927124023,193.227020263672,0.150446519255638,56.1249389648438,-0.0988162085413933,4.93859386444092,0.0170025993138552,16.8939647674561,28.2427234649658,-95.992935180664,0.3819200694561,8.46603488922119,0.0,21.4370918273926,1.43446946144104,0.173232227563858,0.0,0.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.291933476924896,346.170227050781,245.111541748047,101.05867767334,0.408422619104385,34.9835052490234,-0.0378645360469818,10.0033531188965,0.0288972090929747,18.3783435821533,84.8503189086914,144.052856445312,0.254487782716751,11.9816560745239,0.0,0.854462385177612,3.46286296844482,0.170945376157761,2.0,0.542976200580597
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.471552580595016,301.718414306641,180.064697265625,160.678192138672,0.502741396427155,54.7499504089355,-0.0693903937935829,17.1074447631836,0.0502063147723675,20.1315517425537,61.3557662963867,19.3865146636963,0.317841172218323,7.58844900131226,39.024471282959,6.19711112976074,5.82923984527588,0.152903541922569,2.0,0.855932593345642
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.407641172409058,254.824783325195,184.694290161133,127.100326538086,0.169399827718735,39.6291999816895,-0.0552340820431709,12.9007005691528,0.0413756333291531,6.07737922668457,57.5866889953613,57.5939674377441,0.752966582775116,4.48262119293213,56.9698371887207,42.8963813781738,4.02236890792847,0.329684108495712,0.0,9.8094720840454
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.325116664171219,282.465637207031,226.990219116211,109.349716186523,0.432019084692001,36.7786750793457,-0.0481550022959709,10.8903799057007,0.0323790870606899,18.4631366729736,76.3458709716797,117.640495300293,0.437356561422348,12.7768630981445,53.8742980957031,18.9945125579834,3.66286969184875,0.322690218687057,2.0,1.88756012916565
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.545016586780548,838.876281738281,433.045562744141,518.737670898438,1.15764808654785,493.725799560547,-0.0648698806762695,27.0720138549805,0.0284434668719769,66.5182418823242,412.16552734375,-85.6920852661133,0.121905036270618,34.9157600402832,112.906951904297,1.72197163105011,25.7666893005371,0.137503206729889,3.0,0.618373572826385
+InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,0.636970698833466,608.411682128906,228.324401855469,400.61767578125,0.753710508346558,251.96533203125,-0.11096452921629,14.247579574585,0.0226532462984324,45.759895324707,143.602828979492,-172.293273925781,0.133162572979927,33.1041069030762,20.5303974151611,0.0682617425918579,8.96090316772461,0.21916376054287,4.0,0.386347621679306
+InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,0.194601610302925,848.462829589844,788.993408203125,190.637817382812,2.17828440666199,186.754760742188,-0.0377197340130806,26.0776500701904,0.0266198627650738,85.6716537475586,772.922607421875,598.355590820312,0.11566773802042,63.2823486328125,131.168426513672,0.807051002979279,25.546480178833,0.0968223810195923,6.0,0.109617605805397
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.340048432350159,431.894348144531,312.358032226562,160.946441650391,0.724479794502258,76.1766662597656,-0.0373980030417442,24.4982795715332,0.0517600849270821,34.4151000976562,147.840438842773,151.411575317383,0.275504916906357,13.9848976135254,41.4101181030273,5.44468784332275,11.5951452255249,0.113046564161777,2.0,3.45363473892212
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.350557684898376,371.894836425781,268.620819091797,144.996856689453,0.579726576805115,59.9732666015625,-0.0575092546641827,14.0667791366577,0.0340091325342655,22.3655166625977,111.106330871582,123.623970031738,0.438446432352066,14.7364835739136,41.7228469848633,13.2980766296387,5.81826877593994,0.235442072153091,2.0,2.68235731124878
+InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.197708323597908,460.414428710938,475.305267333984,117.129234313965,1.30657315254211,69.3913955688477,-0.0468813553452492,24.4997940063477,0.0413544364273548,60.7033767700195,281.587249755859,358.176025390625,0.239043235778809,35.9406242370605,132.020050048828,2.32141876220703,14.5145235061646,0.133360251784325,3.0,3.75560712814331
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.39369210600853,481.082183837891,368.518188476562,239.288818359375,1.1685938835144,145.44140625,-0.0627260506153107,26.3172378540039,0.043298676609993,46.6262741088867,223.987930297852,129.229370117188,0.171673163771629,25.9757251739502,126.724792480469,2.81120753288269,15.9958009719849,0.139542371034622,5.0,1.20681536197662
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.390579998493195,407.829071044922,265.052185058594,169.873107910156,0.597748756408691,73.8821105957031,-0.0324918106198311,18.4333477020264,0.0423827916383743,31.3215160369873,115.277900695801,95.1790618896484,0.226301282644272,13.118483543396,27.0962371826172,3.0726215839386,8.01712989807129,0.15037402510643,2.0,1.80966019630432
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.292746007442474,407.114807128906,318.36669921875,131.778091430664,0.660608291625977,59.3192253112793,-0.0378850884735584,18.166389465332,0.040356770157814,36.1751022338867,143.311126708984,186.588607788086,0.323779463768005,16.6248989105225,43.0300025939941,12.1585178375244,8.17750644683838,0.132862970232964,2.0,2.9744713306427
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.169517010450363,274.131561279297,249.444351196289,50.9162254333496,0.361607581377029,15.2932271957397,-0.0354896299540997,10.8523740768433,0.0361311547458172,13.1763439178467,74.9232482910156,198.528121948242,0.874144494533539,10.6616563796997,26.2290344238281,22.9279670715332,3.25962543487549,0.129341155290604,1.0,3.45930123329163
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.426865786314011,272.233337402344,210.918212890625,157.090209960938,0.26458477973938,57.8105163574219,-0.0608818046748638,16.3896026611328,0.0445359461009502,11.8495512008667,77.6196823120117,53.8280143737793,0.577779710292816,7.65244913101196,95.7750854492188,28.3675765991211,6.03151178359985,0.53603196144104,0.0,25.0206451416016
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.42181921005249,277.826965332031,173.252578735352,126.398643493652,0.329631209373474,37.8755073547363,-0.0681675672531128,16.4552326202393,0.0549146197736263,8.23117160797119,51.9153480529785,46.8539428710938,0.540284216403961,4.96882820129395,21.8242511749268,11.791298866272,4.93083095550537,0.258305698633194,1.0,7.28665971755981
+InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.272840917110443,495.888977050781,402.800140380859,151.136627197266,0.813193082809448,83.7201309204102,-0.035317774862051,17.0891914367676,0.0308504365384579,33.4130668640137,223.125823974609,251.663528442383,0.298944383859634,23.7089328765869,58.0477867126465,5.81478691101074,9.4663314819336,0.211244091391563,3.0,1.30873835086823
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.540097057819366,281.036956787109,162.596755981445,190.949066162109,0.450908094644547,67.5092468261719,-0.0819321423768997,17.7800235748291,0.0502905771136284,19.1667575836182,57.4854049682617,-28.3523082733154,0.365949690341949,7.15524196624756,72.5088729858398,10.3384571075439,6.28605365753174,0.222205117344856,1.0,5.25972652435303
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.457701236009598,473.761840820312,294.495849609375,248.555068969727,0.658579409122467,134.978057861328,-0.0644991025328636,19.0142440795898,0.0350137427449226,36.7091369628906,159.926239013672,45.9407768249512,0.236823976039886,13.0108633041382,69.2890777587891,9.55692577362061,10.3257026672363,0.161840945482254,2.0,0.427533090114594
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.411352932453156,423.392242431641,327.881652832031,229.127227783203,0.811871588230133,127.625900268555,-0.0685773268342018,27.6352806091309,0.0496137179434299,35.8255157470703,182.63298034668,98.754409790039,0.219285652041435,18.2744846343994,133.616638183594,5.20554733276367,15.3930969238281,0.149826481938362,4.0,0.150622010231018
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.249161750078201,289.972564697266,265.709136962891,88.174186706543,0.375367969274521,31.2033748626709,-0.0390196107327938,13.3298473358154,0.0376673489809036,14.5099296569824,94.030029296875,177.534942626953,0.780284762382507,10.9320697784424,63.9107513427734,23.3549251556396,4.71721076965332,0.421008199453354,1.0,14.3056344985962
+InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.573525965213776,341.557983398438,180.101119995117,242.201522827148,0.577888906002045,102.282348632812,-0.0811360105872154,22.9884052276611,0.0544358529150486,24.2667579650879,76.0571823120117,-62.1004028320312,0.213544145226479,12.0112419128418,80.7446823120117,1.52645528316498,9.70806407928467,0.173348411917686,3.0,1.43376398086548
+InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,0.426429718732834,498.955261230469,371.375610351562,276.104949951172,1.08601319789886,178.772598266602,-0.0780474096536636,22.3966026306152,0.0345903858542442,51.9302749633789,240.45849609375,95.2706604003906,0.184134274721146,25.909725189209,148.525299072266,3.57636380195618,14.5013647079468,0.137058079242706,4.0,0.465511530637741
+InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,0.39186155796051,549.688049316406,373.261108398438,240.515426635742,0.696015119552612,147.62272644043,-0.0437280721962452,21.9179153442383,0.0357099287211895,40.6022758483887,229.098892211914,132.745666503906,0.264067322015762,18.3577251434326,64.088493347168,7.71520519256592,13.4527015686035,0.108438834547997,2.0,1.76318359375
+InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.267223477363586,759.226684570312,623.827026367188,227.492599487305,1.83201134204865,193.668930053711,-0.0361870042979717,31.6011199951172,0.037120159715414,67.6345825195312,531.076232910156,396.334442138672,0.150902643799782,41.3854179382324,92.0929412841797,3.18877172470093,26.9026546478271,0.084744468331337,6.0,1.58976352214813
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.311030894517899,525.0419921875,401.448822021484,181.23161315918,0.789332330226898,105.600105285645,-0.0396997667849064,20.3028964996338,0.0348439663648605,34.4218940734863,233.916366577148,220.217208862305,0.255763560533524,17.7181053161621,57.6384086608887,9.60439491271973,11.8301000595093,0.164105772972107,3.0,3.36533975601196
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.488659143447876,323.468963623047,184.318542480469,176.142684936523,0.357748627662659,63.4926071166992,-0.0675965398550034,15.661153793335,0.0434475392103195,18.3647575378418,66.4396896362305,8.17587184906006,0.43228867650032,7.15524196624756,36.9922523498535,15.9913320541382,5.64523887634277,0.180824369192123,1.0,1.22832345962524
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.447647988796234,354.571197509766,221.724548339844,179.694381713867,0.326634734869003,72.1327209472656,-0.0509778670966625,8.33055686950684,0.0207527745515108,16.1783447265625,89.0044250488281,42.0301666259766,0.503872752189636,11.3216562271118,46.8477325439453,23.6052951812744,3.34404301643372,0.246145218610764,2.0,0.828280091285706
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.209813386201859,336.115692138672,277.998596191406,73.8152542114258,0.507911503314972,25.9692268371582,-0.0208287052810192,11.7891645431519,0.0335096679627895,25.6083087921143,97.8037490844727,204.183334350586,0.469850182533264,13.5516910552979,15.698145866394,7.37577676773071,4.14759111404419,0.193095520138741,1.0,3.11831784248352
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.321297466754913,232.601226806641,216.196228027344,102.347198486328,0.652971088886261,32.6020278930664,-0.0819663405418396,28.8697776794434,0.09063059091568,11.9207582473755,68.8678894042969,113.849029541016,0.288775503635406,7.21924209594727,85.9421920776367,16.4829616546631,9.1962776184082,0.196890890598297,4.0,8.46734428405762
+InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.467419594526291,450.847442626953,240.112518310547,210.734939575195,0.371001601219177,95.0093078613281,-0.0381616204977036,14.0910329818726,0.0312545485794544,31.5851364135742,108.254112243652,29.3775806427002,0.181901723146439,11.0948629379272,0.0,8.14869785308838,6.35290622711182,0.181909739971161,0.0,1.13272154331207
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.84728217124939,406.88232421875,73.3382568359375,406.88232421875,0.0572325848042965,195.393264770508,-0.0793819278478622,27.4842662811279,0.0572325848042965,10.4799995422363,35.2185401916504,-333.544067382812,0.25,1.67999994754791,73.3382568359375,23.1472549438477,13.1985101699829,1.0,0.0,73.3382568359375
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.445365279912949,440.512451171875,321.401214599609,258.081451416016,1.07063567638397,149.553726196289,-0.0625443980097771,25.8312911987305,0.0445764698088169,29.6367225646973,186.246429443359,63.3197402954102,0.162312388420105,26.275276184082,138.97021484375,0.80312305688858,14.9687852859497,0.232512667775154,6.0,0.555045068264008
+InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,0.324217230081558,658.511779785156,447.996459960938,214.933212280273,0.689426243305206,142.485595703125,-0.0194225367158651,22.5741329193115,0.0340520814061165,41.0354804992676,296.990142822266,233.063232421875,0.275143414735794,21.8845195770264,4.41786479949951,1.21554636955261,14.9650621414185,0.0844603478908539,3.0,0.889814913272858
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.612014055252075,394.958984375,153.238540649414,241.720443725586,0.252352684736252,95.4696578979492,-0.0620911046862602,7.54116201400757,0.019093532115221,21.7287578582764,60.5229415893555,-88.4818954467773,0.194819450378418,9.0712423324585,0.0,8.69408702850342,2.97844982147217,0.202244848012924,0.0,0.680555105209351
+InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.335483908653259,445.920806884766,400.570556640625,202.229827880859,1.15577185153961,121.904228210449,-0.0614081621170044,29.6286792755127,0.0491517223417759,40.3886528015137,241.464096069336,198.340744018555,0.224789306521416,23.6173477172852,156.879608154297,7.20196199417114,17.860179901123,0.1252251714468,3.0,4.54041910171509
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.36253747344017,292.723937988281,216.554992675781,123.159088134766,0.34502586722374,41.8388748168945,-0.089519277215004,14.6121282577515,0.0430130176246166,11.595965385437,73.566780090332,93.3959045410156,0.684822261333466,7.80203485488892,46.9901275634766,32.1798858642578,4.96394538879395,0.18534879386425,1.0,4.80307102203369
+InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,,,,,,,,,,196.496963500977,,,,132.105041503906,,,,,27.0,
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.883693516254425,324.134490966797,39.3851318359375,299.247161865234,0.0714751034975052,101.334762573242,-0.108782470226288,5.3768835067749,0.0158782359212637,15.0867929458618,13.3370780944824,-259.862030029297,0.225695297122002,3.19320702552795,14.4978284835815,15.020359992981,1.82078647613525,0.500237584114075,0.0,0.283172369003296
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.318513929843903,290.263031005859,210.677688598633,98.4668426513672,0.323729395866394,30.4404850006104,-0.0412551201879978,7.98872900009155,0.0258414056152105,15.7451372146606,65.1298522949219,112.21085357666,0.455862015485764,11.3928632736206,18.8814868927002,8.60735321044922,2.46967196464539,0.215010657906532,0.0,3.86287760734558
+InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,0.294038087129593,609.25439453125,432.480712890625,180.131256103516,0.859970569610596,110.350563049316,-0.0275873858481646,20.5094738006592,0.0334787368774414,44.271068572998,264.94287109375,252.349456787109,0.22601293027401,25.6889324188232,3.357577085495,0.758855819702148,12.5643491744995,0.0705091059207916,3.0,0.636398434638977
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.352258801460266,252.666091918945,233.105026245117,126.768676757812,0.507577419281006,45.6207160949707,-0.0609642378985882,19.4870738983154,0.054149754345417,22.7783432006836,83.8883743286133,106.336349487305,0.354353904724121,11.6196556091309,107.207618713379,7.11457538604736,7.01288557052612,0.340491086244583,1.0,12.1642713546753
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.827609181404114,332.033264160156,66.9666137695312,321.491516113281,0.16943271458149,124.885986328125,-0.120421901345253,11.0755338668823,0.0285115260630846,22.9287929534912,26.0137252807617,-254.524887084961,0.362385421991348,3.19320702552795,56.424861907959,10.1861610412598,4.30238103866577,0.221260190010071,0.0,6.26525259017944
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.480871766805649,547.587890625,284.268310546875,263.319549560547,0.38795480132103,144.19059753418,-0.0216154493391514,17.6867370605469,0.0322993583977222,43.2015151977539,155.661880493164,20.9487609863281,0.0818469971418381,13.118483543396,0.0,1.12740218639374,9.68504333496094,0.0842571407556534,0.0,1.52656733989716
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.348384469747543,547.145446777344,356.528472900391,190.616973876953,0.417457848787308,104.295211791992,-0.030463820323348,17.1076984405518,0.0312671847641468,27.3635158538818,195.072937011719,165.911514282227,0.214725717902184,19.2964839935303,0.0,0.0379451662302017,9.36040019989014,0.124115839600563,1.0,14.9885787963867
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.246757090091705,303.230865478516,253.164627075195,82.9349517822266,0.631911635398865,27.8744029998779,-0.0385053381323814,18.3281307220459,0.0545318499207497,20.2231369018555,85.0885238647461,170.229675292969,0.413690388202667,11.0948629379272,32.8687019348145,5.34877014160156,6.16007709503174,0.148024991154671,1.0,3.56278228759766
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.290840983390808,690.140380859375,489.419250488281,200.721115112305,0.586418569087982,138.525741577148,-0.0230479743331671,14.3108291625977,0.0207361131906509,41.4586181640625,337.768005371094,288.698150634766,0.200716927647591,30.0413818359375,0.0,1.61977887153625,9.87648105621338,0.0543557703495026,1.0,1.0930370092392
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.507664799690247,580.141479492188,368.567565917969,380.043518066406,1.21963548660278,284.504791259766,-0.0843765884637833,37.9053611755371,0.0506342500448227,55.9626884460449,275.913757324219,-11.4759511947632,0.11506275087595,32.0613136291504,168.469604492188,3.0769681930542,28.376371383667,0.120577126741409,9.0,0.0727304071187973
+InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.388541042804718,703.517150878906,519.059448242188,329.827392578125,1.6328547000885,279.986145019531,-0.0520978532731533,33.641429901123,0.039630051702261,58.1574096679688,440.622772216797,189.232070922852,0.141917109489441,40.1185874938965,145.369705200195,2.39669132232666,28.5577697753906,0.111287288367748,8.0,0.2729871571064
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.285243034362793,376.561370849609,269.149871826172,107.411514282227,0.341541588306427,40.4470252990723,-0.0319415740668774,8.24563312530518,0.0218971818685532,20.5987224578857,101.351440429688,161.738357543945,0.265893131494522,13.2812767028809,0.0,10.8284378051758,3.10498690605164,0.208365708589554,0.0,0.668387711048126
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.709831357002258,415.9228515625,124.885704040527,305.50439453125,0.282363682985306,131.486068725586,-0.096609227359295,9.90431880950928,0.0230124220252037,26.0223789215088,53.7495727539062,-180.618698120117,0.354042232036591,7.29562091827393,14.4672632217407,5.12202215194702,4.26272106170654,0.135009005665779,0.0,0.632631838321686
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.619526088237762,637.529235839844,258.821838378906,421.439880371094,0.722499847412109,286.689392089844,-0.0910608619451523,17.7623977661133,0.0261111222207546,50.9798965454102,176.066589355469,-162.618026733398,0.148298472166061,38.324104309082,42.7324600219727,0.836227655410767,12.0830783843994,0.239105775952339,4.0,2.10750961303711
+InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.307574391365051,291.186279296875,248.655853271484,110.452537536621,0.815435945987701,39.6644325256348,-0.0673612132668495,20.1837768554688,0.0562052540481091,23.1367225646973,89.2944030761719,138.203308105469,0.296838998794556,15.6252765655518,67.922119140625,11.7336492538452,7.24816370010376,0.185866251587868,4.0,3.86503767967224
+InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,0.209900110960007,444.027740478516,421.206481933594,111.898872375488,1.0080109834671,59.6538887023926,-0.0496292039752007,16.4441184997559,0.0308459065854549,53.7142028808594,224.547439575195,309.3076171875,0.307637065649033,31.5677967071533,89.0776290893555,9.9526720046997,8.76644802093506,0.164839565753937,2.0,3.00843572616577
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.26639387011528,293.494750976562,244.780792236328,88.887077331543,0.588425695896149,29.6587619781494,-0.042376447468996,17.9193248748779,0.0537040792405605,21.1879291534424,81.6754837036133,155.893707275391,0.377007991075516,9.61207008361816,40.1731147766113,7.97252988815308,5.97910308837891,0.154730126261711,2.0,3.17649531364441
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.182889580726624,203.961395263672,203.961395263672,45.6516189575195,0.614414393901825,11.3952379226685,-0.0687605962157249,12.1033611297607,0.0484885014593601,13.978343963623,50.9114151000977,158.309768676758,0.5,12.5776557922363,45.6516189575195,11.4912214279175,3.02115654945374,0.093886747956276,2.0,0.283450722694397
+InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,0.385465443134308,359.847290039062,297.726501464844,186.748306274414,0.706386804580688,90.4748458862305,-0.0585377141833305,21.5300903320312,0.0444400645792484,35.1005172729492,144.240997314453,110.978210449219,0.302912414073944,15.6414842605591,124.62752532959,10.1707630157471,10.4307870864868,0.190622225403786,2.0,5.39348411560059
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.338604807853699,328.255676269531,217.106735229492,111.148948669434,0.351452231407166,36.4852752685547,-0.0300070662051439,11.164475440979,0.0340115241706371,20.656343460083,71.2665176391602,105.957778930664,0.254208505153656,10.3636560440063,0.0,0.801115274429321,3.66480255126953,0.119887880980968,1.0,1.89099407196045
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.522581934928894,326.882049560547,219.304992675781,240.051284790039,0.783164143562317,110.269058227539,-0.093597561120987,25.6953868865967,0.0559378191828728,26.490758895874,100.739128112793,-20.7462844848633,0.211434304714203,13.9892416000366,132.474212646484,7.44848299026489,11.803337097168,0.209901332855225,5.0,1.41923952102661
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.160219207406044,392.221221923828,335.019104003906,63.9172744750977,0.64642333984375,25.4989261627197,-0.00660373084247112,13.6138782501221,0.0341254360973835,28.3915157318115,133.651321411133,271.101837158203,0.326152205467224,25.3984832763672,6.71515417098999,0.749266088008881,5.43107128143311,0.157511442899704,3.0,0.0
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.547285318374634,385.300445556641,213.067794799805,257.576965332031,0.676399528980255,121.227249145508,-0.075072705745697,18.5095481872559,0.0393280684947968,29.2555503845215,100.279235839844,-44.5091781616211,0.233011990785599,15.0844488143921,85.3443069458008,4.99684524536133,8.71142196655273,0.157428368926048,4.0,1.21792387962341
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.379332363605499,498.808929443359,348.232788085938,212.828842163086,0.94083994626999,119.410095214844,-0.0436667203903198,25.5760173797607,0.0455850437283516,40.865894317627,195.38005065918,135.403945922852,0.202907934784889,18.6121044158936,62.2526969909668,1.66423320770264,14.3497219085693,0.194654867053032,3.0,1.17535352706909
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.44476717710495,335.7783203125,192.206665039062,153.966430664062,0.431189507246017,53.2990379333496,-0.0517691858112812,11.5401611328125,0.0333363898098469,20.4935512542725,66.5367736816406,38.2402267456055,0.445908278226852,10.8244485855103,10.3947858810425,4.63512086868286,3.99489331245422,0.201315388083458,0.0,0.493825614452362
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.437378704547882,287.754364013672,188.467742919922,146.513793945312,0.336922377347946,49.0794143676758,-0.0532479882240295,9.95237922668457,0.0297102313488722,20.5465507507324,63.1332130432129,41.9539489746094,0.344434589147568,10.4734487533569,47.2271690368652,16.2666702270508,3.33386325836182,0.205658629536629,1.0,1.55224478244781
+InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,0.593055725097656,912.556274414062,490.577880859375,714.938232421875,2.11741924285889,861.869567871094,-0.105778746306896,56.6073837280273,0.0469569712877274,101.751029968262,591.399536132812,-224.360336303711,0.0580011978745461,54.0569686889648,292.959838867188,1.11208784580231,68.2411117553711,0.0571013428270817,20.0,0.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.437513679265976,205.370101928711,148.402557373047,115.430625915527,0.381357669830322,30.4544277191162,-0.0869913399219513,20.6088771820068,0.0781132876873016,9.52717208862305,39.1535186767578,32.9719314575195,0.418331414461136,5.99282789230347,58.463077545166,15.9924993515015,5.43730545043945,0.278585582971573,2.0,9.90991687774658
+InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,0.292895019054413,775.247009277344,611.691833496094,253.373260498047,2.4888927936554,219.184356689453,-0.0399404726922512,28.3165912628174,0.0327334813773632,93.5513381958008,529.153198242188,358.318542480469,0.0998104065656662,53.4906578063965,89.8180541992188,2.21145486831665,24.4956932067871,0.0746941119432449,9.0,0.0
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.527220487594604,435.410247802734,223.062561035156,248.748413085938,0.480281680822372,117.362236022949,-0.068586178123951,16.7850799560547,0.0355758555233479,25.160343170166,105.243370056152,-25.6858501434326,0.29363676905632,14.8576555252075,36.4007339477539,3.87444591522217,7.91938495635986,0.231196448206902,1.0,3.82444953918457
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.482072830200195,193.864791870117,178.674575805664,166.305541992188,0.503750801086426,57.3721046447754,-0.106661461293697,25.2117900848389,0.0730818659067154,12.9863786697388,61.6391792297363,12.3690395355225,0.356599539518356,7.17562103271484,151.115341186523,13.3748598098755,8.69756698608398,0.356762915849686,4.0,14.5519676208496
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.138475462794304,360.121429443359,310.253448486328,49.8679809570312,0.453589081764221,17.9585285186768,-0.0169452726840973,9.87226390838623,0.02741370908916,24.6571025848389,111.728912353516,260.385467529297,0.309441804885864,16.9228973388672,0.0,0.10936576128006,3.55521368980408,0.0853937044739723,1.0,1.51315593719482
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.330834060907364,694.574035644531,514.065002441406,254.152526855469,0.671450793743134,195.244430541992,-0.0463345050811768,17.3546676635742,0.0225908234715462,37.5894813537598,394.913757324219,259.912506103516,0.320509254932404,31.0365180969238,73.6434783935547,20.0262603759766,13.3321599960327,0.218497395515442,2.0,0.38517290353775
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.227620288729668,527.676391601562,445.721221923828,131.354034423828,1.08429110050201,75.8011627197266,-0.0338082909584045,29.392972946167,0.0509343855082989,42.1994819641113,257.214691162109,314.3671875,0.248343825340271,21.756519317627,49.398853302002,4.73153591156006,16.9619579315186,0.0884008780121803,1.0,2.62247085571289
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.390293926000595,404.662231445312,292.642150878906,187.330352783203,0.778656959533691,89.9134140014648,-0.0576277747750282,18.3830242156982,0.0383001603186131,36.4387245178223,140.460174560547,105.311790466309,0.236165687441826,13.2812767028809,75.3102493286133,3.74909734725952,8.82334518432617,0.153319329023361,3.0,1.06559264659882
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.613397419452667,429.910522460938,166.204513549805,263.705993652344,0.252600699663162,113.369987487793,-0.0554409734904766,10.6270503997803,0.0247192140668631,30.8143444061279,71.4530715942383,-97.5014877319336,0.199553295969963,9.58565616607666,0.0,14.2301387786865,4.56868076324463,0.11203046143055,0.0,0.570759534835815
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.285280227661133,380.619934082031,309.325836181641,123.467330932617,0.450646787881851,53.4358177185059,-0.0410277098417282,7.63758516311646,0.0176471937447786,21.1303081512451,133.874099731445,185.858489990234,0.445871531963348,17.1496906280518,52.1732406616211,15.5803413391113,3.30549454689026,0.315970867872238,2.0,0.834696054458618
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.297832548618317,150.512130737305,194.844711303711,82.6456680297852,0.4677894115448,22.9333782196045,-0.0975498482584953,22.6488018035889,0.0816201269626617,9.55117225646973,54.0675354003906,112.19905090332,0.552758157253265,5.33082818984985,126.978248596191,19.220890045166,6.28482437133789,0.325980395078659,2.0,14.4515542984009
+InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.25310280919075,400.208282470703,319.724487304688,108.345794677734,0.540369212627411,46.3796157836914,-0.0357274785637856,14.1121063232422,0.0329667963087559,27.2767238616943,136.864562988281,211.378707885742,0.364450335502625,14.9632768630981,27.8619995117188,10.154314994812,6.04097366333008,0.115846320986748,2.0,1.65554165840149
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.473658055067062,323.202056884766,186.422958374023,167.763046264648,0.441353410482407,59.4193267822266,-0.0693794786930084,13.1398954391479,0.0370988547801971,14.7599649429321,66.0284042358398,18.6599063873291,0.328821033239365,7.68003511428833,30.9839572906494,10.1881771087646,4.65396738052368,0.231578692793846,3.0,0.218485131859779
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.158748045563698,395.275146484375,374.770629882812,70.7209167480469,1.06031811237335,31.5055694580078,-0.0342537388205528,21.5963172912598,0.0484775044023991,31.3351020812988,166.957153320312,304.049713134766,0.234623789787292,19.2648983001709,50.2163963317871,2.14908504486084,9.6209774017334,0.149167090654373,4.0,5.70879507064819
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.413430362939835,329.480651855469,204.717269897461,144.290344238281,0.345456391572952,50.3584251403809,-0.0497585795819759,16.5030937194824,0.0472857728600502,17.8407573699951,71.447883605957,60.426929473877,0.51353257894516,6.31924200057983,19.5269622802734,10.0277309417725,5.75970554351807,0.210716232657433,1.0,6.49809551239014
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.356703191995621,418.70068359375,272.967620849609,151.358459472656,0.514317512512207,64.225341796875,-0.0224865488708019,17.6623592376709,0.0416244938969612,29.554723739624,115.827278137207,121.609153747559,0.323671162128448,12.6852769851685,5.62541437149048,1.82078444957733,7.49459981918335,0.16748870909214,1.0,2.36761856079102
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.548040986061096,263.569702148438,174.582168579102,211.696594238281,0.450024515390396,81.7739028930664,-0.0876743793487549,20.4612274169922,0.0529701076447964,19.9619655609131,67.437385559082,-37.1144332885742,0.329093456268311,7.68003511428833,122.709053039551,9.19413566589355,7.90373754501343,0.291860789060593,2.0,3.91009569168091
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.426812797784805,220.27424621582,177.270446777344,132.001022338867,0.423303842544556,40.8241539001465,-0.0757789760828018,21.2105884552002,0.0685824230313301,10.515965461731,54.8246955871582,45.2694244384766,0.467325210571289,5.46603488922119,88.9972381591797,13.056022644043,6.55983018875122,0.297137260437012,2.0,6.83621644973755
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.175499141216278,347.746612548828,286.717376708984,61.0292320251465,0.380913108587265,21.2227096557617,-0.0208624582737684,8.74462413787842,0.0251465402543545,21.5635166168213,99.7050018310547,225.68815612793,0.346630871295929,14.7364835739136,0.0,2.14391565322876,3.04091358184814,0.104547642171383,1.0,1.50795078277588
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.328062295913696,299.155212402344,236.855438232422,115.640693664551,0.306050032377243,40.7628974914551,-0.0546107739210129,17.7051448822021,0.050227914005518,11.8427581787109,83.4906234741211,121.214744567871,0.654359757900238,7.51724195480347,53.3409118652344,34.9041481018066,6.24099540710449,0.312191158533096,1.0,21.2559490203857
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,0.223144963383675,229.750137329102,260.343139648438,74.7813339233398,0.512006044387817,25.0610542297363,-0.050326231867075,19.139232635498,0.0571108162403107,15.3763437271118,87.2473526000977,185.561798095703,0.428994536399841,11.6836557388306,105.374328613281,19.8042068481445,6.4140248298645,0.316717892885208,3.0,14.0142135620117
+InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,0.309605836868286,537.619079589844,383.45068359375,171.957656860352,0.819699823856354,95.506721496582,-0.0241999309509993,20.1440696716309,0.0362689346075058,43.5090675354004,212.971710205078,211.493026733398,0.259100258350372,28.3309326171875,17.7892684936523,2.18250370025635,11.1881847381592,0.0917294695973396,3.0,0.276937752962112
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.432148605585098,218.191482543945,196.584930419922,149.605880737305,0.607404887676239,51.7921829223633,-0.10316264629364,18.8502902984619,0.0544505789875984,14.7417583465576,68.0559005737305,46.9790496826172,0.312691181898117,9.3802423477173,127.999336242676,10.9176397323608,6.52579736709595,0.218265235424042,3.0,4.02925443649292
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.647570669651031,838.319946289062,299.227966308594,549.815979003906,0.369451433420181,466.817901611328,-0.0581393912434578,21.7786846160889,0.0256508346647024,41.5411376953125,254.057678222656,-250.587997436523,0.124397866427898,11.9388628005981,10.7239904403687,8.8791446685791,18.491060256958,0.265073329210281,0.0,2.84264397621155
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.436114579439163,261.701599121094,276.284637451172,213.681289672852,1.24972522258759,104.696548461914,-0.120283626019955,23.6478824615479,0.0482643395662308,37.6366882324219,135.370071411133,62.6033668518066,0.156540989875793,26.0073127746582,228.26432800293,3.49070000648499,11.5866565704346,0.118181943893433,8.0,0.732182562351227
+InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,0.36912876367569,499.7314453125,320.879302978516,187.749526977539,0.777848601341248,95.4948196411133,-0.0462913662195206,14.4768199920654,0.0284624453634024,35.2431030273438,163.208450317383,133.129776000977,0.21465077996254,25.3148975372314,8.89737510681152,1.60772180557251,7.36332750320435,0.241118758916855,4.0,0.339358627796173
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.520954191684723,554.528076171875,321.814208984375,349.967529296875,1.17101049423218,235.101776123047,-0.0831006616353989,25.5286464691162,0.038001399487257,55.9626884460449,216.188903808594,-28.1533012390137,0.11695221811533,32.0613136291504,117.253631591797,2.22821569442749,17.1496772766113,0.120880961418152,9.0,0.0
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.156190186738968,256.765289306641,272.654296875,50.4686317443848,0.507060945034027,16.3075714111328,-0.0374890752136707,15.2022819519043,0.0470479801297188,19.3635158538818,88.1008605957031,222.185684204102,0.653121173381805,13.118483543396,66.3576583862305,18.3583469390869,4.91220617294312,0.349662035703659,1.0,13.3742303848267
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.493363291025162,389.557403564453,205.063659667969,199.691177368164,0.375659137964249,80.8259735107422,-0.0510029308497906,13.1887884140015,0.0325846336781979,23.6447582244873,83.0005111694336,5.372483253479,0.341547966003418,9.1352424621582,15.1974544525146,5.19065952301025,5.33822584152222,0.205504924058914,1.0,0.969427943229675
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.298611283302307,424.603210449219,319.872375488281,136.183410644531,0.953758358955383,62.107234954834,-0.0471607260406017,14.6149320602417,0.0320463664829731,30.6611022949219,145.879653930664,183.68896484375,0.209897622466087,22.1388988494873,31.4525699615479,1.4774968624115,6.66522455215454,0.180019900202751,5.0,0.0
+InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,0.379420399665833,404.503234863281,326.417205810547,199.570449829102,0.754440009593964,104.971588134766,-0.0570744909346104,24.1531181335449,0.0459195524454117,36.4387245178223,171.691421508789,126.84676361084,0.286408632993698,14.303277015686,121.484420776367,7.26752424240112,12.7042417526245,0.180236428976059,3.0,6.65463542938232
+InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.382429838180542,459.013397216797,421.117950439453,260.776977539062,1.1700085401535,177.822509765625,-0.0751258805394173,26.6228160858154,0.0390424020588398,47.1366882324219,287.158203125,160.34098815918,0.183785229921341,26.6073112487793,222.881546020508,6.29649543762207,18.1539630889893,0.115655697882175,6.0,2.75043153762817
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.11389297991991,633.353454589844,561.218933105469,72.1345062255859,0.874121308326721,45.686637878418,-0.0125511540099978,16.0773258209229,0.0253844447433949,50.7393760681152,355.449920654297,489.084411621094,0.168252915143967,36.6006240844727,0.0,1.03569054603577,10.1826295852661,0.0455642491579056,1.0,0.916248857975006
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.380809158086777,223.48274230957,221.750686645508,136.379104614258,0.752711057662964,48.841423034668,-0.09743931889534,23.5204296112061,0.065675713121891,15.6535511016846,79.41552734375,85.3715896606445,0.324373096227646,9.27044868469238,134.647064208984,5.41333723068237,8.42336654663086,0.192047834396362,4.0,2.68160247802734
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.669039011001587,291.161529541016,129.808639526367,262.408752441406,0.28100973367691,102.921272277832,-0.104283228516579,15.993127822876,0.0407761819660664,22.3223781585693,50.9132080078125,-132.60009765625,0.420676082372665,6.51962089538574,101.055854797363,11.477201461792,6.27278280258179,0.256668001413345,1.0,2.92418122291565
+InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,0.298738658428192,457.747741699219,421.254638671875,179.455276489258,1.6906852722168,107.800575256348,-0.0645220354199409,18.0223770141602,0.0300017949193716,57.355411529541,253.051849365234,241.799377441406,0.157188579440117,38.2025871276855,142.962188720703,3.55885887145996,10.8262205123901,0.121882624924183,7.0,0.183986112475395
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.207685843110085,414.3740234375,328.314392089844,86.0596160888672,0.332890331745148,35.6608695983887,-0.0317577756941319,17.3938446044922,0.0419761948287487,10.5227575302124,136.044952392578,242.254776000977,0.427681505680084,8.17724227905273,0.0,13.2512655258179,7.2075572013855,0.163119152188301,1.0,7.76150417327881
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.432191401720047,459.8642578125,347.254516601562,264.315155029297,0.868450582027435,161.647109985352,-0.0850832238793373,27.1506729125977,0.044395063072443,44.3730659484863,212.370315551758,82.9393615722656,0.216754674911499,24.5489330291748,151.705368041992,10.6297807693481,16.6045265197754,0.169248566031456,3.0,4.87021493911743
+InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,0.433631271123886,445.479858398438,281.639953613281,215.633178710938,0.695002675056458,107.228591918945,-0.0485964566469193,19.1536617279053,0.0385173857212067,30.7451362609863,140.051986694336,66.0067672729492,0.272187381982803,15.7168626785278,51.793285369873,8.16242218017578,9.52460193634033,0.197726115584373,4.0,0.702658832073212
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.284387171268463,308.568603515625,232.934661865234,92.569091796875,0.521122515201569,30.1315860748291,-0.0456862635910511,13.2792749404907,0.0407960750162601,18.8079299926758,75.8211059570312,140.365570068359,0.40080863237381,15.8520698547363,16.9351482391357,5.44200754165649,4.32245397567749,0.170866325497627,2.0,2.96723175048828
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.368442952632904,367.026031494141,283.651672363281,165.479049682617,0.775557816028595,74.3217315673828,-0.0559189952909946,18.8188247680664,0.0419005490839481,31.1587238311768,127.396690368652,118.172630310059,0.264996498823166,15.2612771987915,82.104721069336,11.3277463912964,8.4521131515503,0.230691328644753,2.0,0.565884649753571
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.31705766916275,230.127166748047,241.832214355469,112.271202087402,0.715079665184021,39.755615234375,-0.0826235190033913,24.8332290649414,0.0701298788189888,18.7267570495605,85.6336135864258,129.561004638672,0.344112575054169,10.3912420272827,123.976257324219,12.1323194503784,8.79353141784668,0.207999840378761,0.0,8.03401374816895
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.511838614940643,281.680511474609,137.505554199219,144.174957275391,0.188867583870888,40.611270904541,-0.0465525686740875,8.67843627929688,0.0308095030486584,16.0739650726318,38.7326316833496,-6.66940498352051,0.337058454751968,5.88603496551514,0.0,23.8549060821533,2.44454622268677,0.187653392553329,0.0,0.920625567436218
+InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.29851371049881,451.452758789062,378.132171630859,160.912109375,1.71172499656677,86.738754272461,-0.0643869414925575,27.4725379943848,0.0509652718901634,48.0094451904297,203.829986572266,217.220062255859,0.128129065036774,32.8705558776855,87.5915298461914,1.83025050163269,14.8089141845703,0.0776097401976585,8.0,1.39582860469818
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.371608406305313,276.341094970703,242.514755249023,143.414581298828,0.732050776481628,55.3478965759277,-0.0824940875172615,16.6081295013428,0.0430341176688671,24.8323097229004,93.5935592651367,99.1001663208008,0.283540487289429,16.7896919250488,109.588241577148,8.59170532226562,6.40956449508667,0.236818790435791,3.0,0.707525014877319
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.499776571989059,1040.79064941406,618.770263671875,618.217529296875,2.15646815299988,764.7275390625,-0.0769356191158295,55.4799652099609,0.0448508597910404,99.1574096679688,765.411254882812,0.552723944187164,0.0701452046632767,44.7465896606445,196.197128295898,2.59689497947693,68.6280364990234,0.0689190328121185,16.0,0.0831419602036476
+InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,0.175693616271019,685.0029296875,641.26123046875,136.679153442383,1.90226066112518,106.328231811523,-0.037394355982542,29.6190872192383,0.0380737259984016,61.2145843505859,498.862976074219,504.582061767578,0.17017275094986,41.0854187011719,92.9374160766602,3.68320822715759,23.0418834686279,0.090940110385418,6.0,0.589451968669891
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.218036517500877,558.475830078125,467.461791992188,130.343353271484,1.02051711082458,77.919921875,-0.028967097401619,24.1920680999756,0.0404681526124477,36.1126861572266,279.451049804688,337.118438720703,0.28964227437973,28.703311920166,39.3293113708496,4.48728370666504,14.4621429443359,0.0859243348240852,4.0,1.87532997131348
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.360846072435379,360.201446533203,230.224151611328,129.977279663086,0.229512482881546,46.818000793457,-0.0284754894673824,10.8503665924072,0.0301230512559414,14.1343441009521,82.9270706176758,100.246879577637,0.274197518825531,8.74565601348877,0.0,6.08793878555298,3.90831732749939,0.171055272221565,0.0,4.66200256347656
+InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.261363714933395,404.517303466797,388.235443115234,137.375671386719,1.7798079252243,72.2061767578125,-0.0636641383171082,18.6781425476074,0.0355360470712185,49.4082374572754,204.060852050781,250.859771728516,0.159876197576523,32.8717613220215,121.093811035156,3.53775310516357,9.81743907928467,0.123063117265701,7.0,0.0696630403399467
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.598596632480621,365.838928222656,146.848968505859,218.989944458008,0.18311171233654,80.1150512695312,-0.0908041968941689,12.7210140228271,0.0347721725702286,12.0603790283203,53.7230682373047,-72.140983581543,0.371445685625076,4.53962087631226,0.0,25.9774417877197,4.65384197235107,0.390548408031464,0.0,9.997727394104
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.29079258441925,243.75846862793,220.423568725586,90.3791122436523,0.44518506526947,28.0900707244873,-0.0593830123543739,12.4138526916504,0.0399412661790848,12.6447582244873,68.5082321166992,130.044448852539,0.456663727760315,9.43324184417725,67.0442123413086,8.4144058227539,3.85825872421265,0.418607264757156,2.0,3.30432319641113
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.562045335769653,102.763526916504,164.55842590332,211.184646606445,0.902221083641052,79.3511657714844,-0.166261330246925,20.4021968841553,0.0542982667684555,22.4731369018555,61.8316879272461,-46.6262245178223,0.160442620515823,14.6928634643555,272.979553222656,5.24546909332275,7.66598463058472,0.132578030228615,7.0,1.67609882354736
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.132180988788605,367.613891601562,358.179290771484,54.555721282959,1.13499569892883,22.5170555114746,-0.0328132398426533,19.6263256072998,0.0475518777966499,37.0958595275879,147.833129882812,303.623565673828,0.225942447781563,25.1641407012939,45.1211242675781,0.798546552658081,8.10047149658203,0.143753379583359,4.0,3.32958483695984
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.519272208213806,355.733612060547,171.011032104492,184.722595214844,0.405174076557159,65.7120361328125,-0.0744750201702118,5.84502506256104,0.0164309050887823,16.3805503845215,60.8343696594238,-13.7115631103516,0.200959533452988,12.879448890686,0.0,7.53839874267578,2.07927203178406,0.47878760099411,1.0,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.294144928455353,243.587768554688,263.815673828125,109.937637329102,0.936934113502502,41.0895538330078,-0.0855309218168259,16.0768756866455,0.0430146716535091,23.167516708374,98.6019821166992,153.878036499023,0.261501520872116,16.0564842224121,130.16552734375,8.8548002243042,6.00878524780273,0.195351764559746,5.0,0.878527581691742
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.359949588775635,404.00048828125,330.601318359375,185.922546386719,1.53679025173187,96.0334396362305,-0.079718217253685,26.6180744171143,0.0515330955386162,41.1020660400391,170.763473510742,144.678756713867,0.14510703086853,27.6799335479736,112.523361206055,2.62412714958191,13.7488708496094,0.167336493730545,7.0,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.667796075344086,321.574554443359,129.75373840332,260.830841064453,0.252900004386902,101.876510620117,-0.09565931558609,16.6651782989502,0.0426672697067261,19.9023780822754,50.6798095703125,-131.077117919922,0.46854367852211,4.53962087631226,69.0100173950195,13.4903717041016,6.50916147232056,0.286295801401138,0.0,11.5142116546631
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.278877586126328,186.669342041016,234.251159667969,90.5912704467773,0.41878205537796,29.4278869628906,-0.0793200433254242,22.6898136138916,0.0698486790060997,9.55117225646973,76.0947113037109,143.659881591797,0.542436063289642,7.24682807922363,138.173080444336,18.6456928253174,7.37061405181885,0.454169511795044,2.0,21.6102066040039
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.2944475710392,360.992584228516,300.831329345703,125.545669555664,0.81933730840683,53.52978515625,-0.05172498524189,19.0710010528564,0.0447280257940292,34.4218940734863,128.267547607422,175.285659790039,0.252102106809616,17.7181053161621,65.3843994140625,12.1696081161499,8.13143539428711,0.161911249160767,3.0,3.06244611740112
+InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.432777255773544,376.693511962891,290.371978759766,221.546798706055,0.83085423707962,113.413963317871,-0.0757680684328079,20.1468486785889,0.0393555574119091,38.2123107910156,148.646865844727,68.8251800537109,0.237119242548943,16.8516902923584,135.22526550293,8.00217056274414,10.3135499954224,0.149858996272087,4.0,3.28866648674011
+InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.352949559688568,399.352203369141,396.940246582031,216.520812988281,1.44193518161774,132.827072143555,-0.0941168069839478,26.481294631958,0.0431670360267162,59.6402053833008,243.507369995117,180.419418334961,0.176106959581375,32.5257949829102,214.108856201172,3.45054459571838,16.2452430725098,0.0948407351970673,5.0,1.12876236438751
+InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,0.498852998018265,476.084136962891,324.862121582031,323.375061035156,0.671335279941559,209.623748779297,-0.0875994935631752,32.0848731994629,0.0494955740869045,35.0603446960449,210.587707519531,1.48704504966736,0.256904035806656,14.9216556549072,172.153060913086,23.2366809844971,20.7986068725586,0.163838446140289,2.0,6.87194204330444
+InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,0.401520103216171,611.028869628906,392.787170410156,263.520874023438,0.992788016796112,172.950866699219,-0.0501370020210743,23.2655754089355,0.0354491695761681,47.8678932189941,257.789398193359,129.266311645508,0.227870553731918,26.4701042175293,45.2791519165039,5.425217628479,15.2693843841553,0.101270936429501,4.0,0.99048352241516
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.369411826133728,132.873962402344,166.098846435547,97.30419921875,0.578258097171783,25.6302223205566,-0.109323494136333,19.4197521209717,0.0737263783812523,9.5579652786255,43.7509422302246,68.7946548461914,0.360448062419891,5.76403522491455,130.529098510742,10.0085220336914,5.11522197723389,0.297341287136078,3.0,2.63697695732117
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.349404484033585,307.447021484375,210.154907226562,112.864402770996,0.542309939861298,36.4573822021484,-0.0460689626634121,11.8501787185669,0.0366856642067432,19.0383434295654,67.8840942382812,97.290512084961,0.382344335317612,12.641655921936,15.5722856521606,1.67788457870483,3.82783651351929,0.249167785048485,2.0,0.893302917480469
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.852740228176117,640.005859375,96.131980895996,556.673461914062,0.243228659033775,363.399475097656,-0.127754911780357,13.0719757080078,0.0200243052095175,42.2467918395996,62.7554817199707,-460.541473388672,0.097042717039585,5.71320676803589,12.7996015548706,5.79819583892822,8.53345680236816,0.136416077613831,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.196308359503746,280.568084716797,225.490234375,55.0778617858887,0.240317568182945,15.4530906677246,-0.0265947785228491,7.8989405632019,0.0281533822417259,10.5227575302124,63.2653656005859,170.412368774414,0.565301597118378,8.17724227905273,0.0,4.37881994247437,2.21619081497192,0.138189539313316,1.0,4.37461805343628
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.24773308634758,409.388244628906,324.508331298828,106.865592956543,0.745613396167755,46.0990295410156,-0.0142498351633549,12.9427299499512,0.0300035066902637,30.2942733764648,139.984436035156,217.642730712891,0.265562266111374,34.0557250976562,21.9856834411621,5.83856773376465,5.5831561088562,0.275679409503937,4.0,0.0
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.195306822657585,355.810424804688,342.884735107422,83.2214431762695,1.25524711608887,35.4611740112305,-0.0492612607777119,22.5764408111572,0.0529831349849701,27.2971019744873,146.105316162109,259.663299560547,0.186314940452576,18.9028987884521,70.2957534790039,2.43093061447144,9.61996173858643,0.139759227633476,7.0,0.527428686618805
+InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,0.389859825372696,738.74072265625,560.234375,357.971618652344,2.04251456260681,328.691711425781,-0.0782977119088173,32.2988586425781,0.035176046192646,101.877685546875,514.410583496094,202.262756347656,0.117232657968998,56.804313659668,179.465286254883,0.794599413871765,29.6570072174072,0.078124113380909,7.0,0.235862210392952
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.769979119300842,354.198089599609,106.925415039062,357.925445556641,0.234405711293221,166.381958007812,-0.128369942307472,14.9279670715332,0.0321134552359581,25.0,49.7043724060059,-251.000030517578,0.25131094455719,3.0,110.652786254883,13.900426864624,6.9392786026001,0.15365169942379,2.0,7.10807609558105
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.269553273916245,292.084320068359,265.852264404297,98.106201171875,0.837011814117432,35.7065849304199,-0.0586869902908802,15.3041162490845,0.0420490726828575,24.5011024475098,96.7591857910156,167.746063232422,0.341551572084427,16.9228973388672,71.8741607666016,3.08345937728882,5.57006311416626,0.183410257101059,3.0,3.78556418418884
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.359223037958145,334.640258789062,221.204971313477,124.00870513916,0.367725133895874,42.8095016479492,-0.0267121251672506,12.9821529388428,0.0376061350107193,19.4211368560791,76.3629837036133,97.1962661743164,0.50793445110321,10.4988632202148,10.5734224319458,5.37060546875,4.48161649703979,0.222293540835381,1.0,4.14552688598633
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.430080145597458,300.353179931641,237.664794921875,179.349609375,0.780109047889709,74.7913665771484,-0.0967609733343124,20.8934860229492,0.0501025542616844,23.3539295196533,99.1096420288086,58.315185546875,0.288075983524323,14.2900695800781,116.661209106445,9.61517810821533,8.71288394927979,0.172683864831924,4.0,0.352993845939636
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.374754905700684,189.356582641602,190.112655639648,113.948356628418,0.583533763885498,34.6472511291504,-0.0872375518083572,14.9217748641968,0.049074936658144,12.6515512466431,57.805850982666,76.164306640625,0.349160969257355,9.56844902038574,114.704429626465,13.4438934326172,4.5371298789978,0.295053899288177,3.0,2.21769237518311
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.153021097183228,270.423980712891,261.775604248047,47.2941970825195,0.391803354024887,14.617208480835,-0.0481134876608849,11.9204893112183,0.0385689251124859,13.1763439178467,80.9069290161133,214.481399536133,0.805164992809296,10.6616563796997,38.6458206176758,31.1162624359131,3.68426322937012,0.17561212182045,1.0,3.10931634902954
+InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,0.347248166799545,651.183776855469,475.834014892578,253.132171630859,1.33564949035645,184.524795532227,-0.0575366355478764,23.3917560577393,0.0320889465510845,55.3154449462891,346.866882324219,222.70182800293,0.169092744588852,31.6605548858643,77.7823791503906,1.40614628791809,17.0517997741699,0.1354059278965,3.0,0.408800065517426
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.536074280738831,312.340240478516,181.252578735352,209.440521240234,0.372129678726196,81.8269729614258,-0.0634680390357971,22.2846374511719,0.0570387244224548,18.3647575378418,70.8141326904297,-28.1879405975342,0.38794732093811,6.85724210739136,78.3528747558594,13.4126348495483,8.70645427703857,0.295919209718704,0.0,12.9552049636841
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.351857006549835,309.868469238281,214.313690185547,116.344352722168,0.363688945770264,38.4701957702637,-0.0443564839661121,12.3772573471069,0.0374321974813938,14.8447580337524,70.8645477294922,97.969337463379,0.481271296739578,8.77324199676514,20.789571762085,10.0054235458374,4.09263944625854,0.159382924437523,0.0,0.446101635694504
+InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.371609061956406,561.085754394531,352.581207275391,208.50456237793,0.4841148853302,116.98893737793,-0.0157787799835205,16.6223220825195,0.0296252779662609,47.6286888122559,197.82829284668,144.076644897461,0.0793948397040367,17.4913120269775,0.0,1.05866885185242,9.32654762268066,0.0817557126283646,0.0,1.15750634670258
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.487722098827362,355.309692382812,182.017303466797,173.292373657227,0.298074424266815,61.5724601745605,-0.0453850664198399,9.38903427124023,0.0264249332249165,21.8915500640869,64.6725082397461,8.7249231338501,0.247514575719833,10.2284488677979,0.0,12.3920269012451,3.33601474761963,0.184891924262047,1.0,1.22106635570526
+InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.142020061612129,422.020751953125,425.763122558594,70.4758987426758,1.18058216571808,34.9728889465332,-0.0400286987423897,22.0101280212402,0.0443538837134838,34.692310333252,211.280288696289,355.287231445312,0.208648279309273,22.0676918029785,74.2182846069336,8.9606351852417,10.9222850799561,0.157172471284866,5.0,0.588200628757477
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.267310976982117,350.500427246094,296.094268798828,108.02571105957,0.663434684276581,43.655345916748,-0.0459427200257778,12.6512336730957,0.0313056372106075,25.0191020965576,119.657600402832,188.068542480469,0.343967795372009,18.178897857666,53.6195411682129,3.75179624557495,5.11261606216431,0.289350479841232,2.0,1.02826404571533
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,,,,,,,,,,29.5861721038818,,,,16.0738277435303,,,,,3.0,
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.523874640464783,363.941009521484,215.09228515625,236.663269042969,0.575672030448914,106.913948059082,-0.0784631669521332,12.2424793243408,0.0270997863262892,33.3183441162109,97.1691360473633,-21.5709934234619,0.230439200997353,16.1816558837891,87.8145523071289,7.92767715454102,5.53060817718506,0.273214757442474,3.0,0.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.279175788164139,235.969177246094,215.817398071289,83.5862503051758,0.315588355064392,25.026029586792,-0.0538201928138733,12.4927682876587,0.041725505143404,8.32275772094727,64.6165161132812,132.231155395508,0.904455125331879,6.559241771698,63.4344749450684,32.2230758666992,3.74038052558899,0.478992462158203,1.0,13.3195419311523
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.281341165304184,471.406982421875,433.367004394531,169.654891967773,1.83033883571625,102.305610656738,-0.0612692721188068,24.2611255645752,0.0402325801551342,52.9282379150391,261.329772949219,263.712097167969,0.153866082429886,32.8717613220215,131.61491394043,4.77630519866943,14.6299896240234,0.11800279468298,7.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.327383369207382,390.069000244141,291.666168212891,141.962982177734,0.690434217453003,61.5592842102051,-0.040885329246521,23.7459373474121,0.0547609366476536,31.3215160369873,126.474960327148,149.703201293945,0.294637829065323,11.7984838485718,43.5601463317871,6.49099445343018,10.2969312667847,0.120897382497787,2.0,3.51963901519775
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.615082621574402,720.48193359375,412.798583984375,659.635803222656,2.21750807762146,707.416076660156,-0.12549002468586,54.9973678588867,0.051282737404108,103.355033874512,442.699401855469,-246.837173461914,0.0622641332447529,54.0569686889648,351.952423095703,1.48595154285431,58.981071472168,0.0515727698802948,20.0,0.0311079621315002
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.361684441566467,525.205688476562,394.316375732422,223.428833007812,0.971567511558533,138.022079467773,-0.0547003969550133,34.7972068786621,0.0563293844461441,48.0754814147949,243.587051391602,170.887557983398,0.198703557252884,17.264518737793,92.539535522461,3.78643989562988,21.4958076477051,0.122992366552353,3.0,4.76691722869873
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.2638278901577,269.430938720703,255.602142333984,91.6021881103516,0.391520619392395,31.8046779632568,-0.0392029099166393,17.8175659179688,0.0513172373175621,16.7031364440918,88.7461700439453,163.999954223633,0.501497268676758,9.83886337280273,77.7733917236328,15.6388702392578,6.18633604049683,0.46529084444046,0.0,21.6774501800537
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.323941737413406,390.652923583984,302.250762939453,144.827209472656,0.81161642074585,64.7490539550781,-0.0457137227058411,25.1595115661621,0.0562754459679127,32.1235160827637,135.129653930664,157.423553466797,0.258128225803375,13.7144842147827,56.425048828125,3.6020872592926,11.2482633590698,0.103372484445572,2.0,3.1192102432251
+InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.332747280597687,391.760681152344,297.414733886719,148.315551757812,0.793120682239532,66.1087341308594,-0.0461545921862125,20.3441009521484,0.0456421747803688,32.9187240600586,132.566757202148,149.099197387695,0.291956543922424,15.1972770690918,53.9695930480957,3.59190320968628,9.0679817199707,0.104474797844887,1.0,1.85357964038849
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.39017790555954,466.813018798828,284.672912597656,182.140121459961,0.464527577161789,85.0253829956055,-0.0285172313451767,16.7702236175537,0.0359249264001846,30.7899303436279,132.889022827148,102.532775878906,0.169691041111946,12.55006980896,0.0,7.42771863937378,7.82855892181396,0.0836502313613892,1.0,1.1621230840683
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.326712608337402,317.915649414062,242.187301635742,117.521354675293,0.616706669330597,42.2734489440918,-0.0460745841264725,19.2727336883545,0.0535787306725979,26.4679298400879,87.1168746948242,124.665954589844,0.329637408256531,9.61207008361816,41.7929992675781,6.80574464797974,6.93256902694702,0.135505944490433,2.0,4.05284881591797
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.284452795982361,263.304656982422,230.267150878906,91.5385360717773,0.366434782743454,29.4576206207275,-0.0404007509350777,12.5076036453247,0.0388669446110725,14.9431371688843,74.1012802124023,138.728622436523,0.520833790302277,9.83886337280273,58.5010185241699,15.8710479736328,4.02501821517944,0.483215779066086,0.0,13.5438785552979
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.393146485090256,674.665283203125,438.108551025391,283.826049804688,0.760806739330292,204.903839111328,-0.0263435393571854,20.8120861053467,0.0288282167166471,46.2578582763672,316.285705566406,154.282501220703,0.229445099830627,26.7821407318115,47.2692947387695,8.71026992797852,15.0249652862549,0.153807818889618,3.0,0.696534991264343
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.373507589101791,231.91162109375,181.688125610352,108.320381164551,0.195454880595207,31.4138317108154,-0.0622591376304626,10.2734346389771,0.0354246012866497,6.98917198181152,52.6911010742188,73.3677368164062,0.971684873104095,5.33082818984985,58.0968856811523,56.4518661499023,2.97938346862793,0.373753756284714,1.0,11.0958242416382
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.577633440494537,292.215362548828,141.061630249023,192.917541503906,0.170907467603683,64.4304428100586,-0.0742559060454369,15.5150270462036,0.0464550741016865,10.4373788833618,47.1116485595703,-51.8559150695801,0.477623552083969,5.32262086868286,41.7638092041016,24.0553379058838,5.18169593811035,0.753620386123657,0.0,31.4740562438965
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.22734896838665,394.648254394531,347.151550292969,102.147727966309,0.704655528068542,45.8949012756348,-0.0414358265697956,16.1675281524658,0.0359838716685772,29.8862743377686,155.974945068359,245.003814697266,0.43388843536377,21.295726776123,54.6510314941406,11.8870973587036,7.26405906677246,0.229960754513741,2.0,6.26743412017822
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.382442027330399,571.42041015625,400.591339111328,248.078689575195,0.855477631092072,160.921203613281,-0.0354052484035492,21.5942821502686,0.0332900881767273,37.8910675048828,259.851593017578,152.512664794922,0.198432177305222,22.3889331817627,77.2496109008789,8.95703029632568,14.0075635910034,0.16689071059227,4.0,0.251927405595779
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.267757564783096,321.896850585938,240.602081298828,87.98046875,0.416214346885681,28.9088459014893,-0.0171237401664257,11.9526319503784,0.0363763459026814,22.5147228240967,79.0576477050781,152.621612548828,0.493833303451538,14.0052766799927,6.68570184707642,3.30162215232849,3.92742609977722,0.11196544021368,1.0,1.45146632194519
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.257508277893066,350.688629150391,332.605651855469,115.353080749512,0.979050934314728,51.6734199523926,-0.0606365650892258,17.5882987976074,0.0392632149159908,32.329517364502,148.993606567383,217.252563476562,0.260506629943848,19.82448387146,97.2701034545898,4.25846767425537,7.87883234024048,0.202409699559212,1.0,1.06940603256226
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.385706603527069,254.761581420898,221.05126953125,138.795135498047,0.611973166465759,49.9449310302734,-0.0729054287075996,22.9290103912354,0.0637188777327538,16.61155128479,79.5445022583008,82.2561264038086,0.335732817649841,9.27044868469238,105.084823608398,9.436993598938,8.25092124938965,0.23456983268261,3.0,1.94012594223022
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.404990583658218,398.006103515625,260.291107177734,177.166015625,0.499683231115341,77.5025329589844,-0.0421379618346691,11.0460147857666,0.0252505112439394,20.0739307403564,113.866188049316,83.1250839233398,0.359111726284027,15.4240703582764,39.4510078430176,2.1374626159668,4.83215808868408,0.431778222322464,3.0,2.77008390426636
+InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,,,,,,,,,,33.9739303588867,,,,18.364070892334,,,,,3.0,
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.476738303899765,401.970336914062,333.371856689453,303.731658935547,1.38957190513611,193.508514404297,-0.102803699672222,25.7650871276855,0.0404409728944302,55.2942733764648,212.392395019531,29.6402072906494,0.135113060474396,25.2497253417969,235.133193969727,2.71274590492249,16.4150295257568,0.11162219196558,6.0,0.547617316246033
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.339697539806366,249.785995483398,232.450042724609,119.585662841797,0.709917604923248,42.0984230041504,-0.0859099105000496,17.8673248291016,0.0507542937994003,18.3139305114746,81.8307113647461,112.864372253418,0.365571349859238,12.55006980896,102.249702453613,9.8384485244751,6.28993606567383,0.195593938231468,3.0,3.80770587921143
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.287531971931458,387.097595214844,331.402038574219,133.744506835938,0.942354381084442,62.2107925415039,-0.0457586608827114,24.7891960144043,0.0532933063805103,32.1947212219238,154.150497436523,197.657516479492,0.210286468267441,17.3052768707275,78.048942565918,6.89330720901489,11.5306091308594,0.143205851316452,5.0,5.55351591110229
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.811050951480865,264.560455322266,53.8984069824219,231.355255126953,0.0680958852171898,65.9949340820312,-0.0974323302507401,8.75382328033447,0.0306878555566072,8.96679306030273,15.3747186660767,-177.456848144531,0.333333343267441,2.35320711135864,20.6932125091553,22.7199974060059,2.49706029891968,0.712559044361115,0.0,14.745135307312
+InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.432237148284912,515.544067382812,366.281768798828,278.849853515625,1.16467380523682,179.89485168457,-0.0741283223032951,29.0126132965088,0.0449716225266457,50.0034828186035,236.299942016602,87.4319152832031,0.192262098193169,26.7405185699463,129.587509155273,7.16730690002441,18.7169532775879,0.10226733237505,5.0,2.07006216049194
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,,,,,,,,,,22.168758392334,,,,11.6472415924072,,,,,4.0,
+InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,,,,,,,,,,27.0223445892334,,,,15.2176561355591,,,,,4.0,
+InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.316319644451141,470.043273925781,420.637420654297,194.617095947266,1.82414591312408,119.739044189453,-0.0682295933365822,18.8816452026367,0.0306891612708569,61.6774101257324,258.799072265625,226.02033996582,0.115610256791115,41.076587677002,145.21125793457,0.253518551588058,11.6170177459717,0.110600642859936,8.0,0.184346780180931
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.34395158290863,260.134246826172,211.797668457031,111.040802001953,0.226449608802795,35.8482437133789,-0.0631359368562698,16.9699287414551,0.0525647662580013,8.38037872314453,68.3764343261719,100.756866455078,0.745722830295563,3.93962097167969,62.7042274475098,46.7599716186523,5.47854566574097,0.416630834341049,1.0,28.2096347808838
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.483124136924744,355.120635986328,183.553283691406,171.567352294922,0.179365277290344,60.9271049499512,-0.0443260036408901,10.4660749435425,0.0294718872755766,12.5539646148682,65.1835556030273,11.9859285354614,0.377663969993591,5.88603496551514,0.0,24.2228965759277,3.71671915054321,0.187073335051537,0.0,3.2416455745697
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,,,,,,,,,,25.5935516357422,,,,13.7644491195679,,,,,2.0,
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.253498077392578,308.921325683594,255.269912719727,86.6848831176758,0.626256465911865,29.64231300354,-0.0384144969284534,18.439432144165,0.0539235919713974,20.2231369018555,87.290771484375,168.585021972656,0.413690388202667,11.0948629379272,33.0334854125977,5.13670444488525,6.3054518699646,0.148024991154671,1.0,3.83784985542297
+InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,0.366789013147354,275.373962402344,346.841613769531,200.908843994141,2.1690936088562,110.047912597656,-0.132655844092369,39.2907180786133,0.0717310532927513,39.2542724609375,189.982650756836,145.932769775391,0.110938206315041,29.5777263641357,272.376525878906,2.60650014877319,21.5215091705322,0.0621478781104088,12.0,0.234536036849022
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.520270168781281,510.931396484375,280.214294433594,303.894287109375,0.879346549510956,177.507247924805,-0.0806966200470924,21.6093978881836,0.0369955152273178,37.7413101196289,163.675567626953,-23.6799831390381,0.170876055955887,21.1786918640137,73.1771850585938,1.98288989067078,12.6222343444824,0.227331206202507,4.0,0.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.365841031074524,831.475341796875,527.287536621094,304.187805175781,0.55812668800354,252.924667358398,-0.0258254427462816,15.2286939620972,0.0183152686804533,44.5522041320801,438.426635742188,223.099746704102,0.188587740063667,32.2277946472168,0.0,0.866481304168701,12.6622838973999,0.0510710850358009,1.0,0.769391775131226
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.613016784191132,238.665679931641,92.359619140625,146.306060791016,0.13284270465374,34.9182357788086,-0.105217486619949,4.83842754364014,0.0202728249132633,10.5471715927124,22.0430717468262,-53.9464454650879,0.5,5.21282815933228,0.0,36.5765151977539,1.15476655960083,0.198054999113083,0.0,0.336342394351959
+InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.334694504737854,296.883422851562,329.082550048828,165.551193237305,1.1684238910675,81.88720703125,-0.0941616594791412,25.2626495361328,0.0510734468698502,36.2251014709473,162.775329589844,163.531356811523,0.198576733469963,19.1368980407715,197.75032043457,4.09439373016357,12.4957590103149,0.125235885381699,5.0,0.944731712341309
+InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.449281543493271,252.239776611328,255.711441040039,208.611907958984,1.03118658065796,96.863380432129,-0.118575140833855,26.94114112854,0.0580223686993122,33.9843444824219,118.732788085938,47.0995330810547,0.192016020417213,10.6616563796997,212.083557128906,6.44724178314209,12.5094003677368,0.116388998925686,2.0,0.831648468971252
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.330725699663162,372.567749023438,296.776519775391,146.653793334961,0.77187979221344,65.0307388305664,-0.0465104840695858,21.4765663146973,0.0484327897429466,30.4279308319092,131.599700927734,150.122711181641,0.241165667772293,14.8920698165894,70.862548828125,7.40123796463013,9.52336025238037,0.164234414696693,4.0,4.21814680099487
+InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.208496034145355,570.843688964844,482.252868652344,127.033866882324,1.1971161365509,77.4000473022461,-0.0249217860400677,25.4527606964111,0.041774682700634,49.3582382202148,293.830261230469,355.218994140625,0.230522707104683,32.3397598266602,38.4430160522461,4.51673698425293,15.5080289840698,0.0719977170228958,3.0,0.283028870820999
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.599479079246521,512.77197265625,205.375930786133,307.396057128906,0.287226498126984,157.624099731445,-0.0644820258021355,13.7430238723755,0.0268014315515757,33.8407592773438,105.311019897461,-102.020141601562,0.181747555732727,8.23924160003662,0.0,12.9360504150391,7.04703760147095,0.114832863211632,0.0,0.216680318117142
+InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.251256138086319,484.177673339844,465.296905517578,156.139785766602,1.87337410449982,97.030990600586,-0.0551882609724998,25.9936428070068,0.0418283045291901,54.2618255615234,289.152557373047,309.157104492188,0.156761556863785,35.0581741333008,137.259017944336,4.64743137359619,16.1534042358398,0.118500828742981,7.0,0.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.330008000135422,356.502685546875,238.853942871094,117.648742675781,0.312689304351807,41.9420928955078,-0.0321276374161243,10.2896089553833,0.0288626421242952,17.136344909668,85.1520767211914,121.205207824707,0.340375989675522,10.3636560440063,0.0,2.99744534492493,3.66827344894409,0.125258550047874,1.0,3.4803454875946
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.310721009969711,668.260620117188,488.583251953125,220.249099731445,1.01335895061493,156.119674682617,-0.0351178869605064,23.7884521484375,0.0335600525140762,45.841480255127,346.323608398438,268.334136962891,0.223976761102676,23.7945194244385,40.571720123291,1.25020635128021,16.862024307251,0.199655324220657,2.0,0.0376733429729939
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.352358788251877,252.091644287109,226.226150512695,123.081687927246,0.685615122318268,42.9933967590332,-0.076829619705677,22.8656826019287,0.0654599741101265,19.3295516967773,79.0225677490234,103.144470214844,0.258414387702942,8.61044883728027,97.2162017822266,8.54420375823975,7.9871621131897,0.230724766850471,4.0,1.94460344314575
+InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.368428081274033,1052.58862304688,686.126220703125,400.252410888672,2.16845679283142,434.825653076172,-0.038114856928587,33.5563621520996,0.0308882743120193,110.557304382324,745.392883300781,285.873809814453,0.109853610396385,64.8066940307617,33.7900123596191,0.232952818274498,36.4549140930176,0.0858671367168427,8.0,0.138116896152496
+InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,,,,,,,,,,55.0638236999512,,,,35.3561744689941,,,,,6.0,
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.569148302078247,547.95751953125,350.257476806641,462.684631347656,1.33641588687897,376.135833740234,-0.101971708238125,48.7274742126465,0.0599396601319313,63.4551010131836,284.739044189453,-112.42716217041,0.0923783257603645,36.3508987426758,264.984619140625,4.04095458984375,39.6126136779785,0.0952768325805664,12.0,0.0383130870759487
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.323588132858276,286.872863769531,215.484420776367,103.085418701172,0.461313456296921,32.8399047851562,-0.0496485605835915,13.6520900726318,0.0428543090820312,20.216344833374,68.6468353271484,112.39900970459,0.538754999637604,10.6616563796997,31.6969757080078,17.076904296875,4.34914398193359,0.156108051538467,1.0,0.324019610881805
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.280421853065491,454.137329101562,348.976715087891,135.997314453125,1.04483699798584,65.9551696777344,-0.038045234978199,16.6455955505371,0.0343226529657841,32.4286880493164,169.244644165039,212.979400634766,0.18077327311039,22.5313129425049,30.8366947174072,2.28941130638123,8.07268142700195,0.120288386940956,5.0,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.503844201564789,287.781829833984,221.901000976562,225.339553833008,0.908788442611694,100.780982971191,-0.122886039316654,22.6488056182861,0.0506412163376808,27.8695163726807,99.2431259155273,-3.43855500221252,0.212026298046112,15.6984844207764,159.458724975586,6.39452600479126,10.1294641494751,0.114851489663124,4.0,1.50158333778381
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.363566845655441,254.719192504883,211.0498046875,120.563659667969,0.526017606258392,39.9805335998535,-0.0655243545770645,15.8795013427734,0.047885574400425,19.2583446502686,69.9869537353516,90.4861450195312,0.436047166585922,10.6616563796997,76.8942794799805,16.2056560516357,5.26585674285889,0.263501137495041,0.0,5.6135048866272
+InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,0.545154809951782,616.495849609375,333.564086914062,399.793365478516,0.747929096221924,293.191467285156,-0.0661526694893837,38.0500679016113,0.0518847443163395,41.0455169677734,244.621719360352,-66.2292709350586,0.198138728737831,15.4544839859009,116.861602783203,1.55176067352295,27.9043006896973,0.168767645955086,3.0,1.21011340618134
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.363407015800476,344.598419189453,219.368942260742,125.229476928711,0.179973229765892,43.153881072998,-0.035135418176651,7.76459360122681,0.022532295435667,13.8875513076782,75.5941925048828,94.1394577026367,0.491586685180664,8.07244873046875,0.0,34.1819496154785,2.67566657066345,0.290856301784515,0.0,7.47026538848877
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.14347842335701,408.814025878906,350.158020019531,58.6559906005859,0.52265453338623,23.9793910980225,-0.0162731558084488,9.99736881256104,0.0244545638561249,29.0842742919922,143.149505615234,291.502044677734,0.266992032527924,21.295726776123,0.0,0.841401398181915,4.08706426620483,0.0736788734793663,1.0,1.35446989536285
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.229227438569069,231.836288452148,312.272064208984,92.8695755004883,0.896206140518188,37.6253318786621,-0.089909665286541,30.836296081543,0.0761123821139336,16.1139297485352,126.514404296875,219.402481079102,0.338318467140198,12.8480701446533,173.30534362793,11.9376726150513,12.4930667877197,0.180464118719101,3.0,6.53928232192993
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.369284301996231,220.19677734375,220.230392456055,128.94499206543,0.671728909015656,45.0244140625,-0.085769273340702,18.5080413818359,0.0530049987137318,22.7851371765137,76.8990325927734,91.2854080200195,0.338392823934555,11.158863067627,128.978591918945,11.8632001876831,6.46255207061768,0.205735564231873,2.0,4.37834310531616
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.41551086306572,298.0546875,235.58967590332,167.479690551758,0.810137808322906,67.5059356689453,-0.0866892337799072,17.094747543335,0.0424114279448986,26.4475154876709,94.9589767456055,68.109977722168,0.2820063829422,16.4764842987061,105.014686584473,8.7861557006836,6.89036893844604,0.171884596347809,4.0,0.616231441497803
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.316671669483185,579.603698730469,443.194854736328,205.387725830078,0.745389640331268,133.210906982422,-0.0368030220270157,21.8354091644287,0.0336663499474525,28.9723091125488,287.448455810547,237.807113647461,0.319197446107864,17.4476909637451,68.9788589477539,9.89942455291748,14.1620664596558,0.200870364904404,2.0,2.31514883041382
+InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,0.512777209281921,468.910522460938,307.257629394531,323.373016357422,0.807392716407776,203.928924560547,-0.0799419432878494,14.8005504608154,0.0234694425016642,46.0302734375,193.766082763672,-16.115364074707,0.197710931301117,29.5117263793945,161.720138549805,6.66661024093628,9.33368015289307,0.176587790250778,5.0,1.05515515804291
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.208436548709869,372.260711669922,366.044342041016,96.3877410888672,1.05852437019348,44.5727844238281,-0.0488810539245605,18.3873119354248,0.0397621877491474,37.4002380371094,169.270645141602,269.656585693359,0.247911497950554,25.4417610168457,90.17138671875,7.4767918586731,8.5028829574585,0.193568557500839,3.0,0.840070843696594
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.331206530332565,485.262847900391,329.721069335938,163.287750244141,0.667377710342407,80.5023040771484,-0.0265465322881937,17.5746097564697,0.0356476567685604,37.94189453125,162.555404663086,166.433334350586,0.281293779611588,19.6981048583984,7.74598932266235,2.17889857292175,8.66443824768066,0.0861977115273476,3.0,0.20873174071312
+InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,0.210933685302734,382.982269287109,353.703582763672,94.5522537231445,1.10828256607056,42.3835983276367,-0.0474937967956066,18.4289741516113,0.0411126278340816,31.9031028747559,158.549682617188,259.151306152344,0.246498793363571,22.0108985900879,65.2735595703125,2.56230211257935,8.26089477539062,0.115472048521042,1.0,0.631870567798615
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.358156621456146,274.552917480469,213.573974609375,119.176940917969,0.518352389335632,39.6562347412109,-0.0621236488223076,18.4150295257568,0.0553417839109898,18.0943431854248,71.0669403076172,94.3970413208008,0.372716456651688,7.42565584182739,58.1980056762695,7.76102590560913,6.12761783599854,0.153498813509941,2.0,4.56722784042358
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,0.35936564207077,751.143371582031,504.711730957031,283.119476318359,1.11633563041687,223.050338745117,-0.0301922298967838,22.2293930053711,0.0282159335911274,63.8545837402344,397.627624511719,221.592254638672,0.1786098331213,38.7434158325195,36.6878280639648,0.0,17.5130081176758,0.148414939641953,3.0,0.140023499727249
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.324454218149185,284.481201171875,244.817611694336,117.582122802734,0.660560071468353,42.6117286682129,-0.0583337545394897,15.2324295043945,0.0420321226119995,21.0387229919434,88.7218322753906,127.235481262207,0.342060387134552,13.6432771682739,77.9185256958008,5.36756181716919,5.52022838592529,0.238686218857765,3.0,0.983333110809326
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,,13.0711717605591,,,,7.24682807922363,,,,,1.0,
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.387755513191223,516.552978515625,380.855072021484,241.208648681641,1.08930134773254,150.047149658203,-0.075014740228653,27.7982959747314,0.0446872152388096,43.046272277832,236.916137695312,139.646438598633,0.185648679733276,22.795726776123,105.510726928711,4.42527198791504,17.2923126220703,0.155233219265938,4.0,0.673698782920837
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.249256014823914,337.3369140625,288.937438964844,95.9307022094727,0.447399944067001,36.9206695556641,-0.0417492911219597,9.16585540771484,0.0238155741244555,25.9771022796631,111.202819824219,193.006744384766,0.49388512969017,16.2628974914551,47.5312232971191,23.4749660491943,3.52764582633972,0.261582762002945,1.0,0.641661167144775
+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.592855751514435,720.927124023438,347.651794433594,506.226837158203,1.00821948051453,432.256256103516,-0.0744556859135628,30.0804100036621,0.035227969288826,59.0562744140625,296.852416992188,-158.575042724609,0.144153594970703,33.9497261047363,132.951507568359,1.10022866725922,25.6850185394287,0.120115883648396,8.0,2.89003753662109
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.843747138977051,285.860321044922,78.5398483276367,424.106079101562,0.317840754985809,213.175186157227,-0.164044469594955,16.0648612976074,0.031960591673851,34.7951736450195,39.4777336120605,-345.566223144531,0.162827834486961,8.80882835388184,216.785598754883,5.04985809326172,8.07493686676025,0.13060587644577,4.0,1.49919319152832
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.301969438791275,329.3505859375,289.735748291016,125.340270996094,0.759506523609161,52.0257377624512,-0.0656018033623695,14.8150768280029,0.0356924422085285,27.2258949279785,120.262351989746,164.395462036133,0.307399660348892,18.0161056518555,85.7254257202148,10.3652019500732,6.14938306808472,0.214491844177246,3.0,0.809457540512085
+InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.394261330366135,280.522644042969,296.257843017578,192.827392578125,1.07950043678284,94.3090362548828,-0.103098750114441,27.5600337982178,0.0563501641154289,29.2631015777588,144.89533996582,103.430450439453,0.18759723007679,18.5408973693848,208.562591552734,4.34884071350098,13.4792060852051,0.154790803790092,6.0,1.69405090808868
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.287875324487686,429.331268310547,305.737365722656,123.593879699707,0.510692298412323,53.0627136230469,-0.020599665120244,12.6172380447388,0.0293881185352802,33.457103729248,131.262603759766,182.143493652344,0.288316011428833,16.9228973388672,0.0,0.0,5.41697454452515,0.105061553418636,0.0,0.41630956530571
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.312937468290329,455.857543945312,340.126495361328,154.917953491211,0.841110348701477,76.691276550293,-0.0423650518059731,21.3431587219238,0.0431136228144169,37.3391036987305,168.377731323242,185.208541870117,0.302229881286621,19.1368980407715,39.1869163513184,11.3270273208618,10.5658130645752,0.0859557464718819,1.0,0.162191540002823
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.478123635053635,425.716796875,249.228530883789,228.333877563477,0.635669529438019,109.043678283691,-0.0546002462506294,18.9072380065918,0.0395911335945129,29.7335510253906,119.022178649902,20.8946590423584,0.244399026036263,14.1244487762451,51.8456153869629,0.518266439437866,9.02938556671143,0.193092212080956,2.0,1.48775994777679
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,0.33168089389801,946.343566894531,652.127868652344,323.645324707031,1.70856761932373,315.804443359375,-0.0391144528985023,23.9001693725586,0.0244935713708401,113.044410705566,636.328918457031,328.482543945312,0.121911883354187,66.9135894775391,29.4296379089355,0.0624944157898426,23.3211460113525,0.104098469018936,3.0,0.294638067483902
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.369977414608002,284.248962402344,334.757385253906,196.584487915039,1.67134320735931,104.453567504883,-0.114947006106377,36.2419967651367,0.0682084336876869,32.9958953857422,177.87060546875,138.172897338867,0.148254826664925,20.2941055297852,247.092895507812,2.27150559425354,19.2568893432617,0.0891048386693001,8.0,0.0504400841891766
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.739217817783356,509.156219482422,132.778854370117,376.377349853516,0.361995875835419,191.634872436523,-0.115431807935238,7.26174306869507,0.0142623083665967,40.3743438720703,67.6051788330078,-243.598510742188,0.124163895845413,12.105655670166,0.0,6.56985950469971,3.69736170768738,0.163230746984482,0.0,0.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.258483916521072,509.049652099609,377.468505859375,131.581161499023,0.491098344326019,66.9813461303711,-0.0253523830324411,15.2765712738037,0.0300099831074476,15.3763437271118,192.15022277832,245.887344360352,0.154963120818138,10.3636560440063,0.0,7.34418535232544,7.77653360366821,0.0855061486363411,1.0,2.11477661132812
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.274273335933685,318.647644042969,244.974548339844,92.5830535888672,0.364808857440948,31.2521152496338,-0.0361893773078918,10.8775367736816,0.0322242379188538,16.1783447265625,82.6930236816406,152.391494750977,0.546015024185181,10.9596557617188,18.9099655151367,10.3251256942749,3.67179536819458,0.141729697585106,0.0,0.454635232686996
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.170746937394142,509.918640136719,422.851593017578,87.0670471191406,0.657114028930664,44.3971099853516,-0.0194485522806644,12.6509771347046,0.0248097945004702,40.1250305175781,215.619918823242,335.784545898438,0.205598652362823,27.8549671173096,0.0,3.14879775047302,6.45096921920776,0.0567370988428593,1.0,0.173209428787231
+InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.323041379451752,373.332122802734,366.570281982422,174.925567626953,1.60934793949127,94.7214660644531,-0.073005810379982,26.1550445556641,0.0483014658093452,44.731861114502,198.496292114258,191.644729614258,0.160570204257965,28.2301406860352,168.16374206543,0.905425667762756,14.1628475189209,0.0888064578175545,7.0,0.622772097587585
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.397728472948074,411.273712158203,323.512542724609,213.641418457031,1.06068336963654,114.758331298828,-0.0684537589550018,27.4696350097656,0.0511392243206501,22.168758392334,173.77604675293,109.871124267578,0.223942279815674,10.3912420272827,125.880256652832,4.73219537734985,14.7554235458374,0.168795615434647,4.0,1.08291244506836
+InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,0.321356624364853,491.396331787109,353.16259765625,167.232376098633,0.798476696014404,87.0268859863281,-0.039715901017189,15.4411430358887,0.0296719670295715,39.1194801330566,183.784042358398,185.930221557617,0.233412593603134,23.1405181884766,28.9986419677734,6.68056201934814,8.03549289703369,0.199045017361641,3.0,0.0751163735985756
+InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,,,,,,,,,,36.6379318237305,,,,20.7040691375732,,,,,7.0,
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.521704435348511,435.189117431641,226.18034362793,246.707901000977,0.543010950088501,116.665260314941,-0.06522186845541,20.5568943023682,0.0434709340333939,34.3479309082031,106.958023071289,-20.5275592803955,0.264956295490265,10.4520702362061,37.6991119384766,4.99430847167969,9.72111320495605,0.10936301201582,2.0,2.45804333686829
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.477988839149475,353.032684326172,184.287002563477,168.745697021484,0.271291136741638,59.5727462768555,-0.038101352751255,9.5352544784546,0.0270095504820347,19.6915512084961,65.0593338012695,15.5413112640381,0.243821561336517,8.90844917297363,0.0,7.72146224975586,3.36625647544861,0.243258088827133,0.0,4.80428743362427
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.347251892089844,477.717407226562,366.043243408203,194.729339599609,0.942826986312866,109.198883056641,-0.0485703833401203,15.8642168045044,0.0282899290323257,33.6631011962891,205.267028808594,171.313903808594,0.216043516993523,21.0528984069824,83.0551834106445,1.13824474811554,8.89621829986572,0.203545659780502,4.0,0.153629675507545
+InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.314306765794754,322.430603027344,313.292846679688,143.606582641602,1.06142520904541,65.6137619018555,-0.0701021030545235,17.6839790344238,0.0387043170630932,35.0611038208008,143.143310546875,169.686264038086,0.213853999972343,20.5208988189697,134.468826293945,4.77481031417847,8.07979965209961,0.174916356801987,5.0,0.660106062889099
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,,,,,,,,,,26.0267581939697,,,,12.0112419128418,,,,,3.0,
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.522581934928894,326.882049560547,219.304992675781,240.051284790039,0.783164143562317,110.269058227539,-0.093597561120987,25.6953868865967,0.0559378191828728,26.490758895874,100.739128112793,-20.7462844848633,0.211434304714203,13.9892416000366,132.474212646484,7.44848299026489,11.803337097168,0.209901332855225,5.0,1.41923952102661
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.42659455537796,333.553039550781,194.503662109375,144.704238891602,0.378265589475632,49.0848236083984,-0.0725718513131142,8.9067153930664,0.0262573920190334,21.5947227478027,65.977180480957,49.7994155883789,0.458673775196075,14.8452768325806,5.65486669540405,2.59373903274536,3.02122807502747,0.0936203524470329,1.0,0.194319427013397
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.298049777746201,223.975723266602,230.183639526367,97.7365341186523,0.756049811840057,32.0497817993164,-0.0846254304051399,19.2703132629395,0.0587652549147606,18.3139305114746,75.4818572998047,132.447113037109,0.366119414567947,12.55006980896,103.944450378418,7.60103893280029,6.31912469863892,0.194774657487869,3.0,7.78171920776367
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.216436430811882,574.913879394531,518.054138183594,143.097244262695,1.53015875816345,94.6089324951172,-0.0401061214506626,20.5603103637695,0.0310977343469858,44.5110664367676,342.51220703125,374.956878662109,0.166259571909904,36.6909332275391,86.2374877929688,0.677088379859924,13.5934772491455,0.140999615192413,6.0,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.351746797561646,292.154083251953,252.591583251953,137.057998657227,0.807295322418213,53.4045867919922,-0.0792604237794876,20.0127983093262,0.0513610169291496,23.167516708374,98.4221954345703,115.533584594727,0.315609008073807,14.7364835739136,97.4954986572266,7.84668684005737,7.79797792434692,0.168862283229828,3.0,2.48042464256287
+InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.382993042469025,562.707702636719,357.316558837891,221.796142578125,0.532001614570618,128.444961547852,-0.0382653176784515,19.8141613006592,0.0342146903276443,20.7615165710449,206.926559448242,135.520416259766,0.293639183044434,13.118483543396,16.4050045013428,2.94910001754761,11.4746332168579,0.163795292377472,2.0,2.579922914505
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,,,,,,,,,34.1111717224121,,,,9.88482761383057,,,,,0.0,
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.570268034934998,420.0205078125,211.562408447266,280.750061035156,0.565217971801758,138.216751098633,-0.077862337231636,16.5780849456787,0.0336739085614681,38.1115493774414,104.154815673828,-69.1876525878906,0.228440493345261,11.4884490966797,72.2919769287109,4.0234203338623,8.1615982055664,0.148967191576958,3.0,0.84326708316803
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.442176997661591,214.304824829102,172.492584228516,136.731994628906,0.489431798458099,42.280891418457,-0.087950736284256,20.2346820831299,0.0654368549585342,15.6091718673706,53.3389434814453,35.7605857849121,0.39274725317955,9.29282760620117,94.9197540283203,14.5852346420288,6.25706100463867,0.250124216079712,2.0,9.56147384643555
+InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,0.453271627426147,300.213104248047,297.752044677734,246.854843139648,1.55297935009003,134.438842773438,-0.119320422410965,35.4834289550781,0.0651542022824287,37.6026878356934,162.157806396484,50.8971977233887,0.138348758220673,22.7653121948242,244.393768310547,3.65239453315735,19.3245182037354,0.083375409245491,8.0,0.141590386629105
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.349846035242081,328.497009277344,251.919540405273,135.557189941406,0.377149969339371,52.5252571105957,-0.0548364594578743,18.6388072967529,0.0481030382215977,16.6963443756104,97.6129608154297,116.362342834473,0.513765335083008,9.70365619659424,58.9797286987305,30.3017425537109,7.2221040725708,0.245679840445518,1.0,12.3466272354126
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.360771626234055,342.574920654297,244.249542236328,137.851043701172,0.560109078884125,52.672966003418,-0.0424454659223557,19.0577659606934,0.0498763062059879,25.0699291229248,93.3278884887695,106.398483276367,0.425906836986542,10.9320697784424,39.5256767272949,8.42989349365234,7.28198385238647,0.242122560739517,1.0,4.77777242660522
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.242888510227203,306.71142578125,232.214752197266,74.4966812133789,0.26244729757309,22.8489856719971,-0.0249207317829132,7.55801868438721,0.0246421173214912,13.6163444519043,71.2229156494141,157.718063354492,0.479591101408005,10.3636560440063,0.0,1.94926714897156,2.31813073158264,0.128855422139168,1.0,2.6424560546875
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.365339130163193,690.291015625,470.594543457031,270.895233154297,0.883367240428925,200.866058349609,-0.0312582552433014,14.543966293335,0.0196145195513964,38.9811019897461,348.941040039062,199.699310302734,0.237873703241348,19.0188980102539,51.1987571716309,5.79886341094971,10.7842025756836,0.190481677651405,2.0,0.179711759090424
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.353314280509949,382.509765625,286.182525634766,156.354736328125,0.595066130161285,69.1927947998047,-0.0511041544377804,21.6391925811768,0.0488980114459991,29.023136138916,126.646438598633,129.82780456543,0.335337489843369,11.0948629379272,60.027515411377,7.47767400741577,9.5761489868164,0.134866386651993,1.0,3.90841221809387
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.335925161838531,293.520324707031,194.919464111328,98.6008682250977,0.252124011516571,28.9413585662842,-0.0392622388899326,7.4067907333374,0.0252343378961086,11.3247575759888,57.2128257751465,96.3185958862305,0.405615746974945,8.47524166107178,0.0,3.93035578727722,2.17404365539551,0.281850904226303,1.0,1.29498624801636
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.312736630439758,624.522094726562,473.713012695312,215.561340332031,1.14934861660004,148.580902099609,-0.0453962162137032,26.3633899688721,0.038248036056757,50.0242385864258,326.518218994141,258.151672363281,0.204955026507378,35.6897621154785,64.7522659301758,2.27054882049561,18.1716079711914,0.182491928339005,3.0,5.00848245620728
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.331681579351425,662.768371582031,455.301605224609,225.962875366211,0.95236223936081,153.940490722656,-0.0175798591226339,22.7964172363281,0.0334619209170341,47.5914459228516,310.180816650391,229.338714599609,0.254213362932205,29.2665538787842,18.4961261749268,0.0,15.5303897857666,0.0930694490671158,3.0,0.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.38926637172699,303.664947509766,248.759780883789,158.553283691406,0.702989459037781,64.5808258056641,-0.0748733431100845,14.2899341583252,0.0350834168493748,23.6007232666016,101.323112487793,90.2064971923828,0.290560126304626,15.9212770462036,103.648109436035,7.27356910705566,5.82047700881958,0.205271109938622,4.0,0.34859699010849
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.361327677965164,343.020263671875,328.391571044922,185.786911010742,1.22484743595123,95.5276260375977,-0.0714516788721085,36.6642456054688,0.0713064596056938,35.0678939819336,168.851867675781,142.60466003418,0.190218016505241,18.3141040802002,171.158218383789,3.01737666130066,18.8519649505615,0.114248722791672,4.0,5.02197504043579
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.625608503818512,285.765869140625,106.988311767578,178.777572631836,0.0493191219866276,51.0885276794434,-0.0412061475217342,7.04686069488525,0.0246595609933138,7.88000011444092,30.5736083984375,-71.7892532348633,0.5,0.839999973773956,0.0,42.0889625549316,2.01375246047974,0.5,0.0,11.1642713546753
+InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,0.453919261693954,1055.45983886719,630.837036132812,524.371337890625,1.77147924900055,605.758117675781,-0.0491011403501034,41.7981567382812,0.0361823551356792,102.603340148926,728.748168945312,106.465690612793,0.113147720694542,57.3606605529785,99.7485122680664,0.13996396958828,48.2855796813965,0.0908816307783127,7.0,0.0182728357613087
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.681829750537872,661.8681640625,293.671691894531,629.330078125,0.99862790107727,580.872802734375,-0.122247621417046,31.8681831359863,0.0345266759395599,63.4551010131836,271.059509277344,-335.658386230469,0.0908154621720314,36.3508987426758,261.133605957031,9.4969720840454,29.4143905639648,0.0951677933335304,12.0,0.13394233584404
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.365184009075165,416.050354003906,315.771209716797,181.650436401367,0.862281918525696,90.3568649291992,-0.0732816159725189,21.9743347167969,0.0441764742136002,34.115894317627,157.071441650391,134.120788574219,0.222961068153381,30.232105255127,81.3713150024414,3.94949984550476,10.9305095672607,0.242115512490273,4.0,5.4329047203064
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.371045917272568,386.795196533203,274.58642578125,161.989837646484,0.617459833621979,70.7209243774414,-0.0554211735725403,18.1188087463379,0.0415020473301411,25.8719291687012,119.877914428711,112.596580505371,0.321401596069336,14.7640695571899,49.7810554504395,7.99985551834106,7.91024208068848,0.162219822406769,0.0,0.9182870388031
+InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,0.397728472948074,411.273712158203,323.512542724609,213.641418457031,1.06068336963654,114.758331298828,-0.0684537589550018,27.4696350097656,0.0511392243206501,34.0115165710449,173.77604675293,109.871124267578,0.223942279815674,21.2084846496582,125.880256652832,4.73219537734985,14.7554235458374,0.168795615434647,5.0,1.08291244506836
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.315162509679794,297.333465576172,223.775054931641,102.981376647949,0.409056901931763,33.6498260498047,-0.0390053726732731,13.4700269699097,0.0412234477698803,19.4211368560791,73.1199417114258,120.793678283691,0.505981922149658,9.17886257171631,29.4229793548584,14.8874959945679,4.40141773223877,0.207780539989471,1.0,3.35546779632568
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.39346569776535,306.279296875,214.738586425781,139.303359985352,0.419799655675888,49.3192367553711,-0.0754176154732704,11.1956157684326,0.0316222831606865,16.1783447265625,76.0264739990234,75.4352264404297,0.564998209476471,10.3636560440063,47.7626647949219,18.761531829834,3.9637176990509,0.303674966096878,2.0,4.42038631439209
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.305248290300369,265.070465087891,261.143005371094,114.736610412598,1.04113876819611,43.1271514892578,-0.079609788954258,19.9744491577148,0.0531405508518219,25.3031024932861,98.1583251953125,146.406387329102,0.262275755405426,16.9228973388672,110.809143066406,6.78960800170898,7.50798797607422,0.140327051281929,4.0,0.260763019323349
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.387350291013718,477.614807128906,350.887878417969,221.850311279297,0.631391584873199,127.062141418457,-0.0453017763793468,25.2892417907715,0.044154979288578,36.9703102111816,200.966888427734,129.037582397461,0.337852209806442,15.5316905975342,95.1233978271484,12.200249671936,14.4841146469116,0.21260978281498,2.0,8.01923561096191
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.401794970035553,813.220031738281,538.327392578125,361.577087402344,1.09197580814362,325.384857177734,-0.0393767282366753,28.5208358764648,0.0316931791603565,49.9838600158691,484.443206787109,176.750274658203,0.170793071389198,27.6121406555176,86.6844329833984,1.05062246322632,25.6660270690918,0.161237567663193,4.0,1.88123118877411
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.273009449243546,329.796234130859,239.758758544922,90.0374908447266,0.320830166339874,29.6940269470215,-0.016327140852809,10.6135520935059,0.0321821495890617,20.7479305267334,79.0715408325195,149.721267700195,0.139904662966728,10.9320697784424,0.0,4.71219968795776,3.50030946731567,0.140554934740067,0.0,2.75489544868469
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.75333571434021,158.2119140625,70.2232360839844,214.468292236328,0.211803808808327,61.0573043823242,-0.14242148399353,15.0758457183838,0.0529550202190876,10.8175859451294,19.9919605255127,-144.245056152344,0.382776528596878,3.98441410064697,126.479614257812,13.026743888855,4.29196548461914,0.354477733373642,2.0,8.27170276641846
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.34082418680191,256.701690673828,169.211547851562,87.4901504516602,0.221647158265114,22.458869934082,-0.0296481158584356,9.49175930023193,0.036975834518671,11.0407581329346,43.4368896484375,81.7213973999023,0.293559193611145,6.559241771698,0.0,6.96095895767212,2.4365508556366,0.181896656751633,0.0,4.86492729187012
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.318117499351501,642.796447753906,493.824188232422,230.38298034668,1.06240117549896,166.845016479492,-0.0521260350942612,21.7928791046143,0.0300920493900776,59.7962036132812,357.631042480469,263.441223144531,0.189779549837112,34.4417953491211,81.4107284545898,0.805301189422607,15.7825593948364,0.166522175073624,3.0,0.534163534641266
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.42260354757309,492.069305419922,303.684814453125,222.270645141602,0.58519458770752,116.904457092285,-0.0454792156815529,23.0572242736816,0.0438387431204319,31.869930267334,159.724670410156,81.4141616821289,0.305756390094757,12.6080703735352,33.8861503601074,4.3363823890686,12.1270732879639,0.122446238994598,1.0,3.69475102424622
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.820542931556702,287.282836914062,57.3340644836426,262.152191162109,0.138414978981018,83.7540283203125,-0.123715706169605,12.8665266036987,0.0402725525200367,10.2177934646606,18.3174457550049,-204.818130493164,0.216338753700256,5.54220676422119,32.2034187316895,8.29987907409668,4.11067867279053,0.557038903236389,0.0,7.86563682556152
+InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.531682848930359,481.889739990234,263.400482177734,299.039916992188,0.677394330501556,168.192138671875,-0.0647230818867683,23.6610908508301,0.0420686192810535,36.6409301757812,148.147079467773,-35.6394309997559,0.186718568205833,16.1590690612793,80.5506591796875,8.39638423919678,13.3079538345337,0.322192192077637,2.0,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.442501395940781,243.662460327148,135.841491699219,107.820983886719,0.147926777601242,26.2719268798828,-0.0587067008018494,6.40444898605347,0.0262841023504734,6.46437883377075,33.0994720458984,28.0205020904541,0.5,4.53562116622925,0.0,26.3144702911377,1.56052386760712,0.333176523447037,0.0,3.37390065193176
+InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,0.208838567137718,581.049011230469,597.638427734375,157.755355834961,2.11566710472107,119.167427062988,-0.061191700398922,39.5481986999512,0.0523544102907181,52.2846870422363,451.452392578125,439.883087158203,0.134424090385437,29.9453125,174.344833374023,4.37185621261597,29.8744659423828,0.0814542099833488,2.0,1.78932046890259
+InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,0.399311453104019,432.416839599609,293.715972900391,195.249526977539,0.633019030094147,95.4702835083008,-0.0509578734636307,24.166576385498,0.0494238883256912,34.2215156555176,143.616973876953,98.4664459228516,0.286995559930801,14.078483581543,56.5486679077148,5.61260414123535,11.8166217803955,0.117761731147766,2.0,3.5690290927887
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.456297129392624,297.069793701172,199.707046508789,167.602111816406,0.533676326274872,61.5617942810059,-0.0793475732207298,18.7747421264648,0.0511142760515213,19.1667575836182,73.3542327880859,32.1049346923828,0.365456938743591,7.15524196624756,70.2393798828125,10.4598379135132,6.8961353302002,0.221953719854355,1.0,4.6940279006958
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.546513736248016,435.210479736328,346.390167236328,417.448120117188,1.10003852844238,318.862854003906,-0.113223999738693,36.1860275268555,0.0473739355802536,52.3251037597656,264.586090087891,-71.0579528808594,0.135082826018333,26.3368988037109,328.627807617188,14.7725019454956,27.6402740478516,0.121322743594646,9.0,1.52999007701874
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.236934080719948,380.433898925781,290.296142578125,90.1377563476562,0.511084854602814,34.2914581298828,-0.0174939073622227,14.4437055587769,0.037966400384903,24.7147235870361,110.438499450684,200.158401489258,0.279443323612213,14.0052766799927,0.0,2.0658016204834,5.49487543106079,0.130058914422989,3.0,0.785314083099365
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,,,40.0155143737793,,,,15.9924840927124,,,,,2.0,
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.826937854290009,662.022033691406,123.15291595459,588.458129882812,0.313959151506424,418.753356933594,-0.135170459747314,22.4285831451416,0.0315180346369743,40.2019996643066,87.636978149414,-465.305236816406,0.161628842353821,5.15799999237061,49.5890159606934,7.71003532409668,15.9604272842407,0.125341817736626,1.0,0.23650985956192
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.524129211902618,697.708312988281,357.167785644531,393.388458251953,0.680603265762329,295.260162353516,-0.053802240639925,22.0841693878174,0.029423737898469,44.2943077087402,268.074523925781,-36.2206497192383,0.200345665216446,17.0856914520264,52.8479537963867,9.27733325958252,16.5754108428955,0.143894895911217,3.0,0.941262483596802
+InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.388933748006821,569.454772949219,401.356292724609,255.456787109375,0.853525996208191,167.787353515625,-0.0459770299494267,16.4023494720459,0.0249726288020611,43.4754447937012,263.616058349609,145.899520874023,0.247099101543427,26.9245548248291,87.3583068847656,0.38000351190567,10.7732772827148,0.189398601651192,2.0,0.214427903294563
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.418070822954178,347.650970458984,256.638580322266,184.37483215332,0.713165521621704,81.311767578125,-0.0719110146164894,20.0989723205566,0.0455745160579681,33.3451385498047,113.181045532227,72.2637405395508,0.246772617101669,11.0948629379272,93.362434387207,5.16758584976196,8.86391639709473,0.158551320433617,3.0,0.862616956233978
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.344134539365768,416.897277832031,273.428527832031,143.46875,0.286078661680222,59.8117294311523,-0.0154247656464577,9.57419967651367,0.022965369746089,23.841516494751,113.991600036621,129.959762573242,0.134284555912018,13.118483543396,0.0,1.56253528594971,3.99145770072937,0.142807096242905,0.0,2.09454011917114
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.389571696519852,318.578704833984,245.718811035156,156.816284179688,0.856550455093384,63.1240577697754,-0.0844404622912407,15.1069355010986,0.0375294871628284,26.4475154876709,98.9104461669922,88.9025421142578,0.278909027576447,16.4764842987061,83.9563827514648,5.69513988494873,6.08107137680054,0.168458580970764,4.0,0.317867696285248
+InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,0.395759969949722,251.254333496094,316.113739013672,207.045471191406,1.42638468742371,108.317749023438,-0.113897316157818,37.3771705627441,0.0714451223611832,42.3071022033691,165.377807617188,109.068252563477,0.163337752223015,17.2208976745605,271.904876708984,4.28419160842896,19.5542125701904,0.0923461243510246,1.0,1.73440968990326
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.42180347442627,311.869598388672,180.321914672852,131.54768371582,0.11175524443388,41.0257225036621,-0.0465671792626381,5.56695413589478,0.0178502630442381,9.9039649963379,56.2369270324707,48.7742385864258,0.74269026517868,6.75603485107422,0.0,63.1781158447266,1.73616373538971,0.234540984034538,0.0,5.93048620223999
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.323718845844269,453.402862548828,340.323303222656,162.904251098633,0.881568431854248,81.9779052734375,-0.0428752042353153,15.2447652816772,0.0302939806133509,34.1031036376953,171.260055541992,177.419052124023,0.26088547706604,21.7128982543945,49.8246955871582,2.66727018356323,7.67158555984497,0.281941384077072,2.0,0.895534336566925
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.259776204824448,244.271362304688,202.507553100586,71.0685577392578,0.31154876947403,19.4426612854004,-0.045983050018549,10.8807096481323,0.0397721491754055,11.8427581787109,55.4012298583984,131.438995361328,0.838823616504669,8.47524166107178,29.3047523498535,24.5815162658691,2.97670221328735,0.210752800107002,1.0,6.10759115219116
+InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.398821204900742,331.424346923828,311.141204833984,206.410659790039,1.16466093063354,106.828216552734,-0.0967830196022987,22.4512042999268,0.0433796234428883,35.9915161132812,161.031707763672,104.73055267334,0.180604815483093,20.8464832305908,186.127517700195,0.88831490278244,11.6196622848511,0.141862466931343,3.0,0.21414640545845
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.307727366685867,426.545715332031,339.204071044922,150.782180786133,1.01958978176117,73.8811950683594,-0.0507456436753273,26.7453556060791,0.0545838922262192,34.8618965148926,166.205337524414,188.421890258789,0.212946712970734,17.7181053161621,63.4405364990234,4.50315141677856,13.1048564910889,0.127654105424881,5.0,4.84875679016113
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.332675844430923,248.227996826172,189.115798950195,94.2784118652344,0.429638475179672,26.7179546356201,-0.0563504137098789,12.7240257263184,0.0448986813426018,14.3807582855225,53.5943183898926,94.837387084961,0.413182497024536,10.8192415237427,35.166202545166,4.94070672988892,3.60591506958008,0.206047922372818,2.0,1.42558443546295
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.351673901081085,238.571090698242,237.560455322266,128.860794067383,0.79978084564209,47.2173385620117,-0.0860157385468483,22.5832347869873,0.0616318881511688,18.7471370697021,87.0472030639648,108.699661254883,0.320731967687607,11.4568634033203,127.850166320801,3.83631467819214,8.27497673034668,0.189187541604042,4.0,3.09384059906006
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.819050014019012,360.723785400391,65.2729721069336,295.450805664062,0.107393316924572,106.576141357422,-0.089726023375988,2.68103623390198,0.00743237975984812,21.7003784179688,23.5455131530762,-230.177856445312,0.212180733680725,5.37962102890015,0.0,10.5871543884277,0.967113494873047,0.327744632959366,0.0,0.979177057743073
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.527484655380249,269.527648925781,157.090591430664,175.365478515625,0.469889461994171,58.3013229370117,-0.0901346057653427,15.2820692062378,0.0459671840071678,19.1667575836182,52.2257232666016,-18.2748889923096,0.360040187835693,7.15524196624756,62.9284400939941,11.9556226730347,5.08061695098877,0.219104617834091,1.0,1.7691707611084
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.465607315301895,167.367141723633,131.807586669922,114.84171295166,0.230339854955673,28.3256282806396,-0.0867932438850403,8.76534652709961,0.0355376936495304,9.62237930297852,32.5102462768555,16.9658679962158,0.55928498506546,5.55762100219727,79.2821502685547,34.7730331420898,2.16196656227112,0.537925243377686,2.0,9.20286083221436
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.259094536304474,296.395233154297,232.388229370117,81.2661285400391,0.485838383436203,25.4894752502441,-0.032875332981348,11.5236511230469,0.0367399714887142,18.8079299926758,72.8895797729492,151.122085571289,0.412310391664505,16.5120697021484,17.2591247558594,6.7518105506897,3.61444330215454,0.20513291656971,2.0,0.464483082294464
+InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.418223112821579,588.409606933594,386.310028076172,277.707458496094,1.02706694602966,184.402603149414,-0.0562187023460865,29.6119174957275,0.0445950888097286,44.3478965759277,256.5166015625,108.602577209473,0.223086312413216,22.574104309082,75.60791015625,8.32275104522705,19.6628303527832,0.118845582008362,4.0,3.36525774002075
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.171840131282806,536.801330566406,494.536712646484,102.614547729492,1.25555551052094,61.2764015197754,-0.0282538272440434,16.3283958435059,0.0273438170552254,45.9614105224609,295.313201904297,391.922149658203,0.186916083097458,43.7025871276855,60.3498954772949,0.888967394828796,9.75052165985107,0.299379050731659,4.0,0.725660681724548
+InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.2922083735466,673.13818359375,494.265045166016,204.054962158203,0.779877424240112,142.495651245117,-0.027605913579464,23.6111507415771,0.0338113643229008,45.7838935852051,345.155151367188,290.210083007812,0.231967225670815,19.3361053466797,25.1818294525146,5.84135913848877,16.4881381988525,0.0757920667529106,2.0,2.48651003837585
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.755094170570374,246.270462036133,63.7712554931641,196.619659423828,0.164271369576454,51.1979713439941,-0.126185551285744,8.87830543518066,0.0340960621833801,8.70458602905273,16.6054553985596,-132.848403930664,0.251916706562042,6.21541404724121,14.1204442977905,9.45683860778809,2.31182980537415,0.607757329940796,0.0,8.5818042755127
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.50890189409256,330.851898193359,162.480743408203,168.371170043945,0.24435156583786,55.7059211730957,-0.0469795353710651,10.4519157409668,0.0315909199416637,16.5979652404785,53.7570686340332,-5.8904128074646,0.254671931266785,6.72203493118286,0.0,11.5391521453857,3.45803642272949,0.254047274589539,0.0,1.67778337001801
+InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.327590346336365,358.117218017578,354.572296142578,172.743591308594,1.09283554553986,91.0904388427734,-0.0798033848404884,24.5553855895996,0.0465667471289635,37.2950668334961,186.971603393555,181.828704833984,0.237814456224442,21.4309329986572,169.198654174805,5.43169403076172,12.9484443664551,0.134002491831779,2.0,2.94069409370422
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.560464203357697,279.293151855469,143.49787902832,182.978073120117,0.38297164440155,59.7379379272461,-0.084869883954525,16.2075634002686,0.0496439747512341,16.4179649353027,46.8486022949219,-39.4801979064941,0.324997246265411,9.66203498840332,47.1827964782715,11.8979454040527,5.29137945175171,0.216791942715645,2.0,9.26084804534912
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.253798484802246,289.060607910156,233.123260498047,79.2900085449219,0.497168600559235,24.7712516784668,-0.0521574318408966,11.1534452438354,0.035700935870409,16.1783447265625,72.8307952880859,153.833251953125,0.5671706199646,12.2796564102173,23.352668762207,13.2449474334717,3.48448443412781,0.092858575284481,2.0,0.245303258299828
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.33664134144783,305.367156982422,218.285842895508,110.775733947754,0.378108888864517,36.4520378112793,-0.0351893790066242,12.1408348083496,0.036895327270031,20.216344833374,71.8294830322266,107.510108947754,0.604933142662048,10.6616563796997,23.6944160461426,14.3335371017456,3.99508213996887,0.138233885169029,0.0,0.908579349517822
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.199558645486832,374.079986572266,299.429077148438,74.6508941650391,0.402959555387497,27.9254055023193,-0.0230613220483065,8.5248384475708,0.0227888133376837,22.897102355957,112.010429382324,224.778198242188,0.32366344332695,16.9228973388672,0.0,0.228784203529358,3.18897151947021,0.0892886519432068,1.0,1.89031219482422
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.332579612731934,245.439025878906,198.014450073242,98.6717987060547,0.35749813914299,29.274564743042,-0.0462609715759754,15.9219560623169,0.0536659732460976,7.96075820922852,58.7481651306152,99.342658996582,0.506360113620758,5.23924207687378,51.2472305297852,11.0509309768677,4.72382545471191,0.261896342039108,2.0,6.79019737243652
+InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.344470500946045,480.291137695312,314.845001220703,165.44612121582,0.537481784820557,79.4623107910156,-0.0438119918107986,13.9809827804565,0.0291093904525042,28.7455158233643,151.217269897461,149.398895263672,0.208086460828781,16.3544845581055,0.0,10.1750555038452,6.71494197845459,0.10408665984869,1.0,1.19965994358063
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,,,,,,,,,26.821964263916,,,,13.5580348968506,,,,,3.0,
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.361882597208023,251.507110595703,181.135437011719,102.723663330078,0.322112649679184,29.1590461730957,-0.076619490981102,10.9561157226562,0.0385970212519169,9.83596515655518,51.4169387817383,78.4117660522461,0.717675685882568,7.80203485488892,32.3519897460938,23.2182369232178,3.10999298095703,0.29079881310463,1.0,1.37178456783295
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.375551462173462,281.827667236328,224.607177734375,135.081680297852,0.551538705825806,48.5873794555664,-0.0794980153441429,9.29237651824951,0.0258344858884811,21.8339290618896,80.788703918457,89.5254974365234,0.337355077266693,14.4660701751709,77.861213684082,10.9141082763672,3.34236454963684,0.164832636713982,3.0,0.497641354799271
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.250051856040955,986.313293457031,777.056518554688,259.090484619141,1.60411274433136,268.455841064453,-0.0231837201863527,21.6312656402588,0.0208766367286444,83.0844421386719,805.144775390625,517.966003417969,0.132349222898483,69.9395599365234,49.8337173461914,0.719908714294434,22.4131698608398,0.212210521101952,4.0,0.561135411262512
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.310353010892868,470.898162841797,350.758544921875,157.847381591797,0.886813819408417,80.282112121582,-0.0440571792423725,16.8820552825928,0.033192802220583,35.481517791748,178.397872924805,192.911163330078,0.242256984114647,26.4624843597412,37.7077674865723,2.35262846946716,8.58631324768066,0.23130239546299,2.0,0.764523565769196
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.254258751869202,304.929077148438,268.637329101562,91.5912780761719,0.778539597988129,32.9937973022461,-0.051495797932148,21.6943416595459,0.0602238141000271,21.9899291992188,96.770851135254,177.046051025391,0.332431435585022,11.5280704498291,55.2995338439941,5.27326965332031,7.81492185592651,0.118950508534908,2.0,2.15777158737183
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.484122574329376,464.442718505859,259.119598388672,243.169479370117,0.622133433818817,122.141380310059,-0.0619125626981258,21.0401706695557,0.0418885685503483,37.4415168762207,130.152954101562,15.9501276016235,0.249430686235428,12.6384840011597,37.8463745117188,4.73838949203491,10.568247795105,0.102954588830471,2.0,3.18631529808044
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.305453777313232,271.645538330078,246.210601806641,108.280708312988,0.681831419467926,38.3845710754395,-0.0648863017559052,16.4522743225098,0.04641093313694,21.0387229919434,87.279525756836,137.929901123047,0.340709775686264,13.6432771682739,82.8457870483398,9.73213672637939,5.83218812942505,0.237734392285347,3.0,0.80745404958725
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.23706641793251,376.578216552734,328.71337890625,102.141136169434,0.62456613779068,44.0079689025879,-0.0456375144422054,18.6238098144531,0.043225284665823,23.316722869873,141.627639770508,226.572250366211,0.425884425640106,13.2812767028809,54.2762908935547,15.1002378463745,8.0241527557373,0.151603564620018,1.0,3.3906729221344
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.328688085079193,532.183410644531,379.481231689453,185.801788330078,0.844242811203003,105.03059387207,-0.037190780043602,16.4048328399658,0.0290205646306276,35.707893371582,214.514282226562,193.679443359375,0.26183408498764,21.6081047058105,33.0995979309082,1.47643411159515,9.27337265014648,0.233604103326797,2.0,0.088158406317234
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.346342414617538,559.731506347656,365.872772216797,193.858764648438,0.468405663967133,108.508865356445,-0.0258653201162815,10.5675134658813,0.0188796110451221,35.2714462280273,204.790512084961,172.01399230957,0.227353751659393,25.6685543060303,0.0,0.0,5.91497039794922,0.0627406388521194,1.0,0.548240840435028
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.417262226343155,301.908508300781,200.081878662109,143.266174316406,0.485321700572968,49.1901664733887,-0.0642475485801697,18.8290481567383,0.0548395365476608,19.607551574707,68.6977310180664,56.8157043457031,0.363095372915268,6.75244903564453,41.4395713806152,7.74248600006104,6.46491718292236,0.149083182215691,2.0,3.33430361747742
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.337783634662628,210.440628051758,221.61213684082,113.040023803711,0.606096863746643,37.8290901184082,-0.0741673409938812,21.2898769378662,0.0636179223656654,19.2583446502686,74.1629791259766,108.572105407715,0.390879392623901,8.74565601348877,124.211532592773,13.6030607223511,7.12470293045044,0.238082319498062,0.0,8.73246765136719
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,,,,,,,13.5567579269409,,,,16.9592418670654,,,,,3.0,
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.374904185533524,239.559173583984,216.908325195312,130.091796875,0.53659063577652,45.1418685913086,-0.0784923359751701,23.3137283325195,0.0671865120530128,17.9247589111328,75.2672119140625,86.816520690918,0.419312238693237,7.51724195480347,107.440948486328,14.6283826828003,8.0898666381836,0.254016548395157,1.0,8.26608753204346
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.298120379447937,328.327911376953,270.430633544922,114.8642578125,0.602383434772491,44.2566108703613,-0.0552128180861473,17.407356262207,0.0451793074607849,19.2719306945801,104.195533752441,155.566360473633,0.459469020366669,12.55006980896,56.9669723510742,13.5300512313843,6.70696496963501,0.244436547160149,2.0,6.72685194015503
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.428356558084488,409.96142578125,272.312133789062,204.054977416992,0.539281904697418,97.205078125,-0.0549599714577198,21.4146633148193,0.0449541173875332,33.1967239379883,129.720550537109,68.2571640014648,0.381714940071106,12.4452772140503,66.4057006835938,12.8166828155518,10.2012414932251,0.230868622660637,0.0,7.57921409606934
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.45667427778244,306.723083496094,226.408721923828,190.300277709961,0.83958637714386,79.2998428344727,-0.097181111574173,14.7788381576538,0.0354656092822552,23.9695167541504,94.3465576171875,36.1084442138672,0.250213623046875,15.694483757019,109.985931396484,6.7338809967041,6.15847492218018,0.138611242175102,4.0,0.0261548198759556
+InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.286125034093857,376.976837158203,318.274078369141,127.566017150879,0.78681606054306,56.8740425109863,-0.0525495558977127,18.8703556060791,0.0423253886401653,32.5058937072754,141.899337768555,190.708053588867,0.351813137531281,19.3361053466797,68.8632354736328,6.95335149765015,8.41316032409668,0.191071271896362,3.0,4.02399730682373
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.391133964061737,122.343696594238,177.871078491211,114.26392364502,0.6521977186203,33.3804931640625,-0.112292349338531,24.7024707794189,0.08455840498209,13.5111722946167,51.9623718261719,63.6071624755859,0.32166463136673,7.01282787322998,169.791305541992,11.5607318878174,7.21645641326904,0.249284565448761,2.0,2.28918170928955
+InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.452281206846237,620.364379882812,393.578247070312,324.998992919922,0.827456474304199,233.536865234375,-0.0524796806275845,28.8950119018555,0.0402114205062389,30.115930557251,282.816345214844,68.5792541503906,0.221331477165222,17.4040699005127,98.2128372192383,5.16237735748291,20.7632961273193,0.155670285224915,4.0,1.43441677093506
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.337207525968552,593.590576171875,398.905944824219,202.950546264648,0.950267612934113,122.147109985352,-0.0352598987519741,21.3752861022949,0.0355155877768993,50.4314460754395,240.084136962891,195.95539855957,0.239826425909996,28.3665542602539,8.26592254638672,1.31135702133179,12.8648548126221,0.0527256280183792,1.0,0.296808838844299
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.42809134721756,430.863861083984,246.414779663086,184.449096679688,0.458290785551071,79.4724502563477,-0.0329601764678955,15.5762815475464,0.0361512824892998,29.9879302978516,106.171226501465,61.965690612793,0.187132000923157,12.2520704269409,0.0,4.02338933944702,6.711256980896,0.10720743983984,2.0,0.259607762098312
+InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.678772330284119,586.184509277344,188.298690795898,397.885864257812,0.298867464065552,233.234527587891,-0.0788848400115967,14.7526769638062,0.0251672901213169,36.8671722412109,110.377777099609,-209.587158203125,0.137276440858841,6.8928279876709,0.0,9.05314922332764,8.64779090881348,0.131352126598358,0.0,2.46611571311951
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.550990402698517,299.325897216797,134.400207519531,164.925689697266,0.211142137646675,49.3665351867676,-0.0874143466353416,7.55137157440186,0.0252279248088598,15.4007577896118,40.2294654846191,-30.5254821777344,0.359306991100311,7.39924192428589,0.0,26.5131645202637,2.26032114028931,0.142974570393562,0.0,0.346219509840012
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.256255030632019,402.307739257812,329.881500244141,113.659645080566,0.89202070236206,50.4127311706543,-0.0354526117444038,19.5475482940674,0.0440715551376343,37.5154800415039,146.316009521484,216.22184753418,0.244077041745186,19.9045181274414,41.2334022521973,5.97377824783325,8.67014217376709,0.156769096851349,3.0,3.77671027183533
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.429888159036636,206.507125854492,206.507125854492,155.714996337891,0.831211864948273,56.4034194946289,-0.113665066659451,34.2423706054688,0.0945341736078262,15.8807582855225,74.8014526367188,50.7921257019043,0.190814688801765,8.53924179077148,155.714996337891,10.3182401657104,12.4033441543579,0.129911124706268,6.0,5.39718437194824
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.484594643115997,327.787506103516,168.943435668945,158.844055175781,0.10057757794857,52.0670967102051,-0.0483303628861904,7.52812242507935,0.0229664724320173,8.57037925720215,55.3775444030762,10.0993700027466,0.561984598636627,4.56962108612061,0.0,52.6127510070801,2.46762442588806,0.394191086292267,0.0,10.9439945220947
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.467771142721176,323.893341064453,172.385375976562,151.507949829102,0.117590703070164,49.0724143981934,-0.0530903302133083,8.92767333984375,0.0275636222213507,7.70037889480591,55.83447265625,20.877420425415,0.631549954414368,3.69962096214294,0.0,52.8239517211914,2.89161396026611,0.369666755199432,0.0,10.6474771499634
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.352536886930466,259.056243896484,167.729370117188,91.3268814086914,0.239916756749153,23.6588001251221,-0.021772027015686,10.3586559295654,0.0399861261248589,14.5607576370239,43.451343536377,76.4024887084961,0.16666667163372,6.559241771698,0.0,2.26430296897888,2.68347454071045,0.16666667163372,0.0,5.40515375137329
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.298811823129654,196.892868041992,219.441558837891,93.5151748657227,0.473928242921829,29.2662029266357,-0.0756742656230927,15.5336437225342,0.0496351160109043,15.7383441925049,68.6757125854492,125.926383972168,0.464630216360092,11.6196556091309,116.063858032227,14.7141408920288,4.86135864257812,0.398696184158325,2.0,13.8800716400146
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.305435866117477,264.401702880859,255.484848022461,112.34992980957,0.771994411945343,41.3262138366699,-0.0827323645353317,17.5448970794678,0.047697763890028,21.4075164794922,93.9762115478516,143.134918212891,0.354784846305847,14.7364835739136,103.433082580566,11.9023580551147,6.45362329483032,0.189088404178619,3.0,2.75242900848389
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,,,,,,,,,,51.3750686645508,,,,27.5409336090088,,,,,2.0,
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.308811187744141,159.299072265625,173.686676025391,77.6002044677734,0.436489254236221,19.4999122619629,-0.0860190764069557,18.197452545166,0.0724170431494713,8.75596523284912,43.6451835632324,96.0864791870117,0.552041709423065,5.46603488922119,91.9878158569336,18.142635345459,4.57278108596802,0.346942931413651,2.0,8.03581714630127
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.914204061031342,369.117736816406,31.6687927246094,337.448944091797,0.0646558403968811,124.558387756348,-0.11482410877943,3.97760272026062,0.0107759730890393,23.6399993896484,11.6895122528076,-305.780151367188,0.16666667163372,2.51999998092651,0.0,9.38847541809082,1.46820378303528,0.16666667163372,0.0,0.74952620267868
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.569053709506989,348.145385742188,150.031967163086,198.113418579102,0.173213079571724,68.9722671508789,-0.0587061084806919,9.99117755889893,0.028698293492198,17.5871715545654,52.2329330444336,-48.0814552307129,0.324440598487854,5.21282815933228,0.0,23.0271263122559,3.47838234901428,0.180951297283173,0.0,0.887745141983032
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.807429075241089,197.000045776367,46.9842834472656,197.000045776367,0.128606349229813,48.0649261474609,-0.134808138012886,15.6889667510986,0.0643031746149063,5.7480001449585,11.4634294509888,-150.015762329102,0.25,4.81199979782104,46.9842834472656,11.8549556732178,3.82786202430725,0.5,0.0,18.4289093017578
+InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.218990221619606,568.768371582031,502.914886474609,141.01416015625,1.18252205848694,90.8031158447266,-0.0349090248346329,19.5797882080078,0.0304067470133305,61.661376953125,323.841522216797,361.900726318359,0.205830737948418,37.8566246032715,75.1606903076172,3.29434609413147,12.6079940795898,0.170805588364601,2.0,1.34827291965485
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.392762362957001,485.977752685547,365.273895263672,236.259780883789,0.82218587398529,142.118225097656,-0.0539568066596985,24.1789093017578,0.0401954390108585,46.6198616027832,219.724548339844,129.014114379883,0.266177982091904,21.8641395568848,115.555931091309,9.74845409393311,14.5444288253784,0.160849094390869,0.0,3.48714518547058
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.734025835990906,215.823165893555,95.7914123535156,264.361633300781,0.346134632825851,95.2106399536133,-0.140074908733368,15.9458065032959,0.0442750826478004,19.7463798522949,34.499568939209,-168.570205688477,0.279274672269821,7.4136209487915,144.329879760742,7.27738475799561,5.74293041229248,0.2411278039217,3.0,2.09294772148132
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.455699592828751,345.221130371094,211.221939086914,176.839385986328,0.427098155021667,68.6245269775391,-0.0626692548394203,11.1728000640869,0.0287913251668215,23.2183437347412,81.9670639038086,34.3825454711914,0.347589910030365,11.3216562271118,42.8402137756348,13.9179468154907,4.33573150634766,0.325604110956192,2.0,0.911343097686768
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.207995727658272,276.327728271484,255.257125854492,67.0354843139648,0.453971266746521,21.6050415039062,-0.0471299141645432,8.04513168334961,0.0249621979892254,22.4571018218994,82.2674789428711,188.221633911133,0.527802407741547,16.2628974914551,45.9648857116699,24.2603797912598,2.59288644790649,0.214147835969925,1.0,1.3671361207962
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,,,,,,,,,,29.3071365356445,,,,15.6508626937866,,,,,2.0,
+InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.710954904556274,445.356750488281,128.72819519043,316.628570556641,0.362460047006607,141.012664794922,-0.0999319851398468,4.64049386978149,0.0104197226464748,38.8611373901367,57.3299713134766,-187.900360107422,0.130952432751656,12.778862953186,0.0,6.11284399032593,2.06667518615723,0.19543331861496,0.0,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.441392540931702,456.465759277344,254.985168457031,201.480575561523,0.397414565086365,91.9689865112305,-0.0361659824848175,9.16942405700684,0.020087867975235,32.4951019287109,116.391998291016,53.5045967102051,0.370579421520233,21.1248989105225,0.0,0.0,4.18552827835083,0.136465519666672,1.0,0.0514998771250248
+InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.243717879056931,500.049468994141,427.282257080078,137.695068359375,0.738276839256287,77.7945938110352,-0.0461878180503845,16.8446216583252,0.0298146866261959,31.1723098754883,241.40478515625,289.587188720703,0.300791144371033,18.1076908111572,64.927848815918,11.2731065750122,9.51682949066162,0.168137207627296,3.0,0.660961091518402
+InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,,,,,,,,,,42.7606887817383,,,,29.4133129119873,,,,,6.0,
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.436586737632751,360.525146484375,203.124649047852,157.400497436523,0.269739270210266,56.7468376159668,-0.0283708032220602,12.0426025390625,0.0334029495716095,19.4143447875977,73.2315444946289,45.7241477966309,0.20497927069664,8.74565601348877,0.0,5.12482595443726,4.34166097640991,0.130218967795372,0.0,2.06546926498413
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.336361885070801,435.268859863281,300.080291748047,152.094284057617,0.495007306337357,68.7731704711914,-0.0309913326054811,16.1695384979248,0.0357595048844814,21.9015159606934,135.688674926758,147.985992431641,0.35941955447197,17.3784847259521,16.9056949615479,2.46648669242859,7.31145429611206,0.177689522504807,2.0,2.80522418022156
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.42748036980629,192.974487304688,165.073837280273,123.254867553711,0.500228226184845,35.537914276123,-0.095408171415329,11.6320552825928,0.0403430350124836,14.8515510559082,47.5955276489258,41.8189735412598,0.382809549570084,9.27044868469238,95.3542251586914,13.4966535568237,3.35385537147522,0.267099261283875,3.0,1.04998886585236
+InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.24893194437027,462.958892822266,421.289428710938,139.63102722168,1.15318560600281,78.3218994140625,-0.0481524057686329,24.716516494751,0.0440642088651657,42.4458961486816,236.309860229492,281.658416748047,0.227035135030746,25.3321056365967,97.9615631103516,0.038794219493866,13.8639993667603,0.0847240909934044,4.0,0.78531926870346
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.245769262313843,268.587799072266,258.730407714844,84.3083953857422,0.532881319522858,28.9210510253906,-0.0592696331441402,17.1161556243896,0.0498956851661205,17.5119304656982,88.7545700073242,174.422012329102,0.560007393360138,12.55006980896,74.4510040283203,19.8397769927979,5.87150573730469,0.296840280294418,2.0,11.5836849212646
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.161058694124222,332.13037109375,332.791442871094,63.888801574707,1.1817479133606,25.3434257507324,-0.0475042127072811,17.7294445037842,0.044694546610117,27.833101272583,132.011795043945,268.902648925781,0.268623769283295,31.4708976745605,64.5498657226562,5.85997676849365,7.03292036056519,0.276905447244644,5.0,0.183051079511642
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.210162177681923,357.782409667969,322.842956542969,85.9029235839844,0.880432844161987,35.1124649047852,-0.0400731973350048,14.6717014312744,0.0358944348990917,25.821102142334,131.960723876953,236.940032958984,0.339600324630737,20.094898223877,50.9634704589844,3.81054401397705,5.99699735641479,0.258689552545547,3.0,1.36675357818604
+InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.312194555997849,314.415466308594,289.960296630859,131.612838745117,0.932709157466888,55.4844398498535,-0.0587204545736313,23.7667808532715,0.0563764087855816,27.6455154418945,122.239471435547,158.347457885742,0.255200922489166,15.694483757019,107.157669067383,2.73270511627197,10.0194358825684,0.162802949547768,3.0,3.85724353790283
+InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.386549204587936,471.259033203125,304.247497558594,191.713226318359,0.767096400260925,95.0822372436523,-0.0539745837450027,20.8992595672607,0.0421389415860176,38.1946868896484,150.894821166992,112.534278869629,0.237717106938362,26.9053115844727,24.7016887664795,0.917176425457,10.3652124404907,0.280326962471008,4.0,5.84297275543213
+InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.292804837226868,548.849548339844,452.794036865234,187.473419189453,1.14988088607788,120.033134460449,-0.0389534682035446,24.0239124298096,0.0375216826796532,52.275447845459,289.909301757812,265.320617675781,0.2025196403265,26.9245548248291,91.4179153442383,0.686335980892181,15.3817300796509,0.179089859127998,2.0,0.304135262966156
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.399311453104019,432.416839599609,293.715972900391,195.249526977539,0.633019030094147,95.4702835083008,-0.0509578734636307,24.166576385498,0.0494238883256912,34.2215156555176,143.616973876953,98.4664459228516,0.286995559930801,14.078483581543,56.5486679077148,5.61260414123535,11.8166217803955,0.117761731147766,2.0,3.5690290927887
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.355366945266724,322.273620605469,273.705627441406,150.8857421875,0.832406222820282,64.0647811889648,-0.0753517895936966,24.1852931976318,0.0569613389670849,26.6739292144775,116.213050842285,122.819892883301,0.297167658805847,14.7640695571899,102.317764282227,8.50531196594238,10.2688665390015,0.163438007235527,1.0,3.30825901031494
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.301555812358856,222.030624389648,174.165771484375,75.1967010498047,0.286703050136566,18.7512359619141,-0.0381404533982277,11.0377054214478,0.0442636981606483,13.2339649200439,43.4304084777832,98.9690704345703,0.643164932727814,6.78603506088257,27.3318557739258,17.5788917541504,2.75238943099976,0.203332528471947,1.0,5.73062038421631
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.574269413948059,496.699768066406,211.46028137207,285.239501953125,0.221564844250679,141.67839050293,-0.0349912270903587,15.7250146865845,0.0316589921712875,19.6915512084961,105.032272338867,-73.7792205810547,0.243461221456528,8.90844917297363,0.0,7.62684917449951,7.81061124801636,0.24844266474247,0.0,14.0168571472168
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.817894101142883,279.924682617188,54.4006690979004,244.330307006836,0.0541849508881569,72.9890289306641,-0.0811204761266708,7.08718490600586,0.0237243063747883,11.57679271698,16.2511653900146,-189.929626464844,0.333333343267441,4.96320676803589,18.8062934875488,23.8058109283447,2.11716175079346,0.701427280902863,0.0,13.1912479400635
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.458583474159241,287.262725830078,182.9580078125,154.966674804688,0.367800831794739,52.3670654296875,-0.0762447044253349,14.5610971450806,0.0430897697806358,14.5867576599121,61.8260269165039,27.9913368225098,0.397013247013092,14.9512424468994,50.6619682312012,9.12433433532715,4.92055416107178,0.394151657819748,3.0,10.9099311828613
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.424497902393341,172.602310180664,226.967208862305,167.414001464844,0.851108372211456,66.0249328613281,-0.110013112425804,29.9634819030762,0.0759759396314621,24.3823432922363,89.511604309082,59.5532073974609,0.241906017065048,9.70365619659424,221.778900146484,6.76520299911499,11.8170347213745,0.191587507724762,2.0,2.98848366737366
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.432312995195389,253.277267456055,193.995498657227,147.734176635742,0.527757167816162,50.4851531982422,-0.0630505383014679,13.2187852859497,0.0386819951236248,23.9251365661621,66.2940216064453,46.2613258361816,0.241771131753922,15.6548633575439,88.4524230957031,3.87368679046631,4.51725149154663,0.256616741418839,3.0,0.257979303598404
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.495340555906296,461.013916015625,237.099197387695,232.720993041992,0.428951412439346,109.337020874023,-0.0356555618345737,15.9061393737793,0.0338557995855808,30.7899303436279,111.393997192383,4.37821006774902,0.30444672703743,12.55006980896,8.80627727508545,2.68104219436646,7.47302532196045,0.157541796565056,1.0,2.15033602714539
+InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.185944408178329,468.697723388672,444.073944091797,101.434181213379,1.19535779953003,55.3331680297852,-0.0379020608961582,25.7086277008057,0.0471278578042984,29.425895690918,242.245941162109,342.639770507812,0.236307725310326,21.9761047363281,76.8103866577148,4.42819261550903,14.0242652893066,0.14925642311573,5.0,4.30232095718384
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.645502924919128,251.531295776367,89.167106628418,162.364181518555,0.100549526512623,40.839672088623,-0.0915452018380165,4.19347763061523,0.0166717935353518,12.2871723175049,22.428316116333,-73.1970825195312,0.5,6.95282793045044,0.0,40.5910453796387,1.05479085445404,0.168603703379631,0.0,0.281025022268295
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.654118299484253,281.14892578125,97.244270324707,183.904647827148,0.175951480865479,51.70458984375,-0.11096403002739,5.25129413604736,0.018677981570363,15.1539649963379,27.3401203155518,-86.6603775024414,0.336679548025131,6.72603511810303,0.0,22.1470375061035,1.47639560699463,0.192337721586227,0.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.408260613679886,446.922210693359,273.325653076172,188.576431274414,0.56630265712738,87.1038513183594,-0.031162440776825,17.3624610900879,0.0375890471041203,24.111930847168,126.249694824219,84.7492218017578,0.386612564325333,14.7640695571899,14.9798831939697,0.0,8.01975727081299,0.109954178333282,1.0,0.0622423924505711
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.360716819763184,309.175048828125,242.731491088867,136.961730957031,0.639172434806824,52.0034408569336,-0.0678681805729866,15.7169313430786,0.0413937643170357,24.8899307250977,92.1635055541992,105.769760131836,0.344647526741028,15.8520698547363,70.5181579589844,12.4947118759155,5.96761226654053,0.219496220350266,2.0,4.96738719940186
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.221239015460014,322.658386230469,277.277984619141,78.7721862792969,0.670717597007751,28.0468502044678,-0.0351956710219383,16.337438583374,0.0458852164447308,23.316722869873,98.7248764038086,198.505798339844,0.402958989143372,13.2812767028809,33.3917846679688,4.94607639312744,5.81694793701172,0.144185394048691,1.0,2.85794997215271
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.444321125745773,337.015197753906,201.477996826172,161.101913452148,0.522422969341278,58.4123153686523,-0.0622893422842026,12.3174200057983,0.0339716039597988,20.9471378326416,73.051872253418,40.3760833740234,0.293269574642181,12.0528631210327,25.5647106170654,7.49735164642334,4.46604919433594,0.206829950213432,3.0,0.390271365642548
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.362754255533218,270.322174072266,238.432739257812,135.728637695312,0.591556131839752,50.7844123840332,-0.0652311593294144,20.112455368042,0.053753424435854,17.9451370239258,89.2123260498047,102.704109191895,0.360305935144424,11.4568634033203,103.839218139648,10.3739757537842,7.52530384063721,0.251407712697983,3.0,3.11513471603394
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.266680181026459,378.851257324219,307.203735351562,111.71817779541,0.711149573326111,46.8011932373047,-0.0345878452062607,14.0456380844116,0.0335280559957027,31.6971015930176,128.694381713867,195.485565185547,0.287227511405945,18.9028987884521,40.0706558227539,10.6666078567505,5.88402557373047,0.229376956820488,3.0,0.59872841835022
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.426597088575363,675.830810546875,439.136993408203,326.706665039062,1.34036135673523,250.206237792969,-0.0588999427855015,28.2708740234375,0.0369146801531315,54.5802383422852,336.310272216797,112.430313110352,0.168481737375259,31.8037605285645,90.0128402709961,6.40075731277466,21.6510696411133,0.0937473028898239,6.0,0.271678596735001
+InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,0.412540555000305,481.195159912109,333.507843017578,234.20426940918,0.725347638130188,132.960601806641,-0.0481324344873428,29.0727291107178,0.0512103401124477,39.163516998291,189.336441040039,99.303565979004,0.232068702578545,14.7364835739136,86.516960144043,12.1738758087158,16.5049419403076,0.166679427027702,3.0,5.67691659927368
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.315183728933334,311.023956298828,244.619125366211,112.584907531738,0.507032155990601,40.2157821655273,-0.0388539396226406,15.5263109207153,0.0434662252664566,21.5499305725098,87.3789367675781,132.034225463867,0.524178326129913,10.9320697784424,46.1800765991211,12.4947395324707,5.54606103897095,0.284417122602463,1.0,6.35480833053589
+InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.348842144012451,392.024017333984,359.034393310547,192.344039916992,1.24543952941895,106.054359436035,-0.0859829410910606,20.237190246582,0.0367029048502445,44.0671005249023,197.963821411133,166.690353393555,0.182227268815041,24.8848972320557,159.354400634766,1.39600932598114,11.1583499908447,0.145022705197334,3.0,0.460637629032135
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.807787954807281,268.721710205078,55.8829116821289,234.852874755859,0.0652501136064529,68.2801284790039,-0.0901385545730591,8.63898277282715,0.0297142062336206,9.83679294586182,16.2471618652344,-178.969955444336,0.36738058924675,3.22320699691772,22.0140552520752,24.3019962310791,2.51166152954102,0.710292398929596,0.0,15.6364164352417
+InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,,,,,,,,,,26.660343170166,,,,13.8976564407349,,,,,5.0,
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.201028555631638,266.382965087891,268.366149902344,67.5233917236328,0.696547627449036,22.68039894104,-0.056281354278326,13.0311517715454,0.0387959443032742,17.3171367645264,90.1413803100586,200.842758178711,0.354584604501724,22.1088638305664,69.5065689086914,5.62467908859253,4.37702751159668,0.359123289585114,3.0,0.71220588684082
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.811050951480865,264.560455322266,53.8984069824219,231.355255126953,0.0680958852171898,65.9949340820312,-0.0974323302507401,8.75382328033447,0.0306878555566072,8.96679306030273,15.3747186660767,-177.456848144531,0.333333343267441,2.35320711135864,20.6932125091553,22.7199974060059,2.49706029891968,0.712559044361115,0.0,14.745135307312
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.425200581550598,775.474243164062,445.742126464844,329.732086181641,0.444743573665619,255.69873046875,-0.0254524052143097,13.0442552566528,0.0168210044503212,38.3650321960449,345.661529541016,116.010032653809,0.214513570070267,27.8549671173096,0.0,0.751835584640503,10.1154842376709,0.0580920092761517,1.0,0.976686835289001
+InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.267223060131073,483.953552246094,512.734436035156,186.979766845703,1.97929632663727,130.832412719727,-0.0762292146682739,36.6200218200684,0.0523356832563877,46.8122749328613,358.767608642578,325.754699707031,0.133460089564323,27.405725479126,215.760696411133,2.02202129364014,25.6235504150391,0.101959869265556,9.0,0.477768540382385
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.249850869178772,247.771881103516,206.951538085938,68.9289855957031,0.315726190805435,19.0161647796631,-0.0440099202096462,11.107048034668,0.0402603559195995,11.8427581787109,57.0938949584961,138.022537231445,0.838823616504669,8.47524166107178,28.1086387634277,23.5781898498535,3.06421804428101,0.210752800107002,1.0,6.21948623657227
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.458539515733719,387.765228271484,294.518951416016,249.415374755859,0.782556414604187,135.665588378906,-0.0703515782952309,16.8721199035645,0.0310186706483364,39.8963088989258,160.198959350586,45.1035690307617,0.155511260032654,26.5036907196045,156.169082641602,2.59696483612061,9.17732524871826,0.165305271744728,5.0,0.166182994842529
+InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.52279007434845,961.362182617188,626.09912109375,685.900207519531,2.73772788047791,899.900634765625,-0.0998869389295578,73.0906524658203,0.0557093694806099,109.542205810547,821.441650390625,-59.801097869873,0.0604786351323128,62.2617950439453,350.637145996094,1.02997303009033,95.894889831543,0.0517889857292175,20.0,0.0104127936065197
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.157739534974098,285.568389892578,260.566711425781,48.799243927002,0.536918759346008,15.0968236923218,-0.0260570757091045,13.6868495941162,0.0442416183650494,15.9079303741455,80.610466003418,211.767456054688,0.471505552530289,12.2520704269409,23.7975635528564,4.8187837600708,4.23424530029297,0.193905726075172,2.0,4.43972778320312
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.204144194722176,324.795166015625,258.490112304688,66.305046081543,0.313763290643692,21.5355587005615,-0.0239177290350199,7.97181797027588,0.0245441403239965,16.7099304199219,83.9563369750977,192.18505859375,0.414612054824829,12.55006980896,0.0,2.40563249588013,2.58920788764954,0.113325379788876,1.0,2.47189164161682
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.958716094493866,258.532135009766,11.1328229904175,258.532135009766,0.0174842234700918,69.7170562744141,-0.101506911218166,2.35744118690491,0.00874211173504591,12.2399997711182,3.00213217735291,-247.399307250977,0.25,1.67999994754791,11.1328229904175,16.0765762329102,0.635719239711761,0.5,0.0,2.35864877700806
+InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.600177526473999,1414.30749511719,612.640441894531,919.640686035156,1.55575692653656,1409.14807128906,-0.065431222319603,37.5826988220215,0.0245272852480412,106.243789672852,938.737426757812,-307.000244140625,0.0736392587423325,57.0782089233398,117.973663330078,2.20411777496338,57.5872573852539,0.0776234716176987,13.0,0.0312142483890057
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.192615747451782,348.482086181641,342.821319580078,81.7860717773438,1.02943015098572,34.7269706726074,-0.0483512170612812,14.3970556259155,0.0339067466557026,26.6231021881104,145.564468383789,261.035247802734,0.273766398429871,22.0108985900879,76.1253128051758,2.38574600219727,6.11309623718262,0.204412758350372,4.0,1.42069971561432
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.287025660276413,263.521240234375,228.056259155273,91.8097457885742,0.365117222070694,29.3668174743652,-0.0387004837393761,12.6721038818359,0.0396169126033783,14.9431371688843,72.9474487304688,136.246505737305,0.520833790302277,9.83886337280273,56.3447685241699,14.1949462890625,4.05337524414062,0.483215779066086,0.0,14.0569858551025
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.310242086648941,238.80859375,256.648773193359,115.4365234375,1.00992071628571,42.9522323608398,-0.0917368307709694,23.0131301879883,0.0618490688502789,22.2095165252686,95.4952392578125,141.212265014648,0.269324749708176,14.7364835739136,133.276702880859,9.21174621582031,8.56284713745117,0.143624931573868,4.0,2.75152254104614
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.523719727993011,295.113891601562,151.991302490234,167.130264282227,0.296396017074585,53.3348731994629,-0.089259959757328,16.0421562194824,0.0502697341144085,11.3491716384888,48.5037002563477,-15.1389665603638,0.542313277721405,7.12882804870605,24.007682800293,13.0196857452393,5.11939811706543,0.240013495087624,1.0,0.996349334716797
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.292564392089844,293.044952392578,274.502166748047,113.522079467773,0.880576372146606,44.0493202209473,-0.0727265998721123,17.2680854797363,0.0445025973021984,21.8407230377197,106.513488769531,160.980072021484,0.31678780913353,14.9632768630981,94.9792861938477,11.6019802093506,6.70043563842773,0.1898432970047,4.0,0.465684592723846
+InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.86932098865509,699.306030273438,92.8993148803711,617.997619628906,0.165135845541954,439.332580566406,-0.0869545266032219,9.97797012329102,0.0140357483178377,52.4220008850098,66.0418395996094,-525.098266601562,0.239429712295532,14.8159999847412,11.5908975601196,2.77520537376404,7.09330797195435,0.100675337016582,0.0,1.15562784671783
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.323233991861343,255.512969970703,253.258972167969,120.960433959961,0.756167113780975,45.265739440918,-0.080100990831852,19.3710422515869,0.051763866096735,20.0739307403564,94.7744216918945,132.298538208008,0.353002548217773,13.5080699920654,118.706436157227,9.07796001434326,7.24901962280273,0.257008939981461,3.0,0.678937137126923
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.498194456100464,365.63720703125,219.672317504883,218.091506958008,0.631716549396515,95.4725799560547,-0.0770235359668732,18.0155048370361,0.0411534793674946,22.9055519104004,96.1645965576172,1.58080196380615,0.227560520172119,22.6784496307373,72.1266250610352,2.9875864982605,7.88653659820557,0.363705605268478,4.0,0.7212935090065
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.257888227701187,233.246215820312,208.462478637695,72.4419403076172,0.510605216026306,20.3492622375488,-0.0535408854484558,13.7002429962158,0.0487719029188156,14.4183435440063,58.5580291748047,136.020538330078,0.573127329349518,10.3636560440063,47.6581993103027,11.8334617614746,3.84845876693726,0.304902225732803,2.0,8.23572063446045
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.49403327703476,378.625305175781,191.571792602539,187.053497314453,0.179353967308998,70.8231887817383,-0.0680654942989349,11.0786876678467,0.0292602945119143,12.3071718215942,72.5339279174805,4.51829767227173,0.476484477519989,5.21282815933228,0.0,36.1017227172852,4.19467163085938,0.231378927826881,0.0,11.6038112640381
+InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.506268978118896,333.239501953125,237.813095092773,243.85221862793,0.730291426181793,117.45516204834,-0.0981903821229935,16.840648651123,0.0349633805453777,31.6191368103027,114.546325683594,-6.03912305831909,0.235716879367828,14.9608631134033,148.425827026367,4.53124046325684,8.11155605316162,0.192733287811279,3.0,0.794017434120178
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.345149308443069,380.821044921875,249.380935668945,131.440124511719,0.418708026409149,50.0551643371582,-0.0382988564670086,12.6623830795288,0.0332502201199532,20.2299308776855,94.9695129394531,117.940811157227,0.243063971400261,12.55006980896,0.0,0.515435397624969,4.82210206985474,0.0909933969378471,1.0,1.63653671741486
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.228735640645027,327.808471679688,272.490295410156,80.8130722045898,0.582152545452118,28.5515289306641,-0.030341936275363,10.7301111221313,0.0303708147257566,21.1303081512451,96.2717361450195,191.677230834961,0.474806219339371,16.787691116333,25.4948921203613,7.92385768890381,3.79098439216614,0.165455833077431,2.0,2.87327408790588
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.44743025302887,233.34684753418,200.169067382812,162.082153320312,0.543015778064728,58.7144622802734,-0.0983852446079254,18.7615871429443,0.0517916418612003,16.0799655914307,72.5114898681641,38.0869026184082,0.353954076766968,9.36203479766846,128.904388427734,12.7817068099976,6.79640769958496,0.35262069106102,4.0,2.66146683692932
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.432562589645386,399.715118408203,254.457000732422,193.974838256836,0.571153581142426,86.984489440918,-0.0492829084396362,14.0043973922729,0.0312297139316797,28.3567237854004,114.10661315918,60.4821624755859,0.259276390075684,16.0432777404785,48.7167167663574,6.97778272628784,6.2800178527832,0.276717275381088,3.0,1.45329833030701
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.566233694553375,324.193969726562,140.624435424805,183.569549560547,0.129197433590889,59.5121383666992,-0.0843264386057854,14.3933076858521,0.0443972088396549,7.45358610153198,45.5895919799805,-42.9451141357422,0.5,3.0264139175415,0.0,40.5810012817383,4.66622352600098,0.500762104988098,0.0,26.362642288208
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.547702491283417,473.112274169922,213.987487792969,259.124786376953,0.62352466583252,122.595115661621,-0.0892342552542686,7.3410587310791,0.0155165260657668,28.42551612854,101.240104675293,-45.1372909545898,0.124020770192146,21.9544849395752,0.0,5.00042247772217,3.47314500808716,0.282481223344803,1.0,0.0
+InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.405811548233032,429.371185302734,392.419036865234,268.009552001953,1.10677313804626,177.001159667969,-0.0791053771972656,33.2808647155762,0.0503928288817406,41.5695152282715,259.164733886719,124.409477233887,0.185992956161499,21.5064830780029,231.057388305664,1.90157556533813,21.9796333312988,0.181154012680054,4.0,3.54926180839539
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.32534471154213,231.076568603516,323.214904785156,155.866638183594,1.92914211750031,74.6728286743164,-0.110110074281693,44.5946998596191,0.0930837392807007,33.1586875915527,154.846298217773,167.348266601562,0.137538269162178,22.707311630249,248.004974365234,3.04345750808716,21.3644981384277,0.0746685117483139,9.0,2.35219216346741
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.204225718975067,347.409606933594,278.850250244141,71.5634994506836,0.554334700107574,25.0768356323242,-0.0229628402739763,9.88409900665283,0.0282069388777018,26.4238948822021,97.7129592895508,207.286743164062,0.427636295557022,19.9961051940918,3.00414800643921,1.28468263149261,3.46352434158325,0.0682967007160187,2.0,0.976017475128174
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.372185885906219,306.029632568359,192.129730224609,113.89990234375,0.247331827878952,34.856746673584,-0.0411880202591419,5.29192686080933,0.0172922052443027,15.7451372146606,58.7973899841309,78.2298202514648,0.335332036018372,11.0948629379272,0.0,13.8186702728271,1.61948645114899,0.272137105464935,0.0,0.0
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.319296777248383,562.536743164062,434.880615234375,203.989013671875,1.066286444664,130.322387695312,-0.0382915437221527,23.6258640289307,0.0369807295501232,50.5798606872559,277.83203125,230.891616821289,0.177294686436653,26.4201393127441,76.3329162597656,5.13498687744141,15.0938472747803,0.149024114012718,4.0,0.309316098690033
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.43119353055954,424.02685546875,352.361297607422,267.113525390625,1.0506933927536,165.470108032227,-0.0753663256764412,33.6964111328125,0.0543951243162155,47.7431030273438,218.278961181641,85.2477569580078,0.195106759667397,18.178897857666,195.447982788086,6.88440275192261,20.8740787506104,0.159760817885399,2.0,1.26108980178833
+InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,,,,,,,,,,32.2139282226562,,,,19.0240707397461,,,,,3.0,
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.364107519388199,205.961151123047,188.632934570312,108.009880065918,0.391205370426178,32.040355682373,-0.0814619585871696,8.79306602478027,0.029641930013895,12.6447582244873,55.9566078186035,80.6230621337891,0.507070124149323,9.43324184417725,90.6816711425781,13.386604309082,2.60839986801147,0.429584622383118,2.0,3.39097428321838
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.405809789896011,360.050170898438,241.588607788086,164.996032714844,0.452604711055756,67.084846496582,-0.0638798773288727,11.4016599655151,0.0280425250530243,21.0319309234619,98.2262115478516,76.5925750732422,0.391176760196686,13.5080699920654,46.5344657897949,18.2032012939453,4.63573980331421,0.191126838326454,2.0,0.571014761924744
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,,,,,,,,,30.9043445587158,,,,13.8336563110352,,,,,2.0,
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.355948597192764,380.579254150391,269.355316162109,148.864898681641,0.667707204818726,62.2583045959473,-0.0512419529259205,14.1642141342163,0.0338678359985352,30.7391014099121,112.649833679199,120.490417480469,0.372466444969177,16.9228973388672,37.6409530639648,10.724102973938,5.92376041412354,0.203206539154053,2.0,1.7981379032135
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.57096141576767,387.029693603516,166.050674438477,220.979019165039,0.28377965092659,85.5254440307617,-0.062790684401989,8.54590797424316,0.0220807529985905,21.7287578582764,64.2665481567383,-54.9283409118652,0.191561058163643,9.0712423324585,0.0,8.74507331848145,3.30752015113831,0.198885351419449,0.0,0.600448906421661
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.322327673435211,274.155914306641,200.597534179688,95.4121017456055,0.388933509588242,28.2429008483887,-0.0360544472932816,15.6945419311523,0.0530203767120838,16.3275508880615,59.3787994384766,105.185432434082,0.526972889900208,6.9924488067627,21.8537044525146,11.5163097381592,4.64573574066162,0.216230019927025,1.0,6.46722555160522
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.409269422292709,358.911804199219,230.54508972168,159.726043701172,0.572074174880981,62.3364677429199,-0.0578569173812866,16.5337829589844,0.0423648618161678,22.2603435516357,89.97509765625,70.8190383911133,0.358369529247284,11.2576560974121,31.3593196868896,4.09258890151978,6.45265865325928,0.132277294993401,1.0,0.8985475897789
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.379647254943848,623.16748046875,441.457183837891,270.165649414062,0.959575653076172,192.256057739258,-0.0554113015532494,30.9461460113525,0.0434867218136787,33.6631011962891,314.151031494141,171.291534423828,0.239195823669434,22.9688987731934,88.4553527832031,9.08724212646484,22.0219841003418,0.0680282711982727,2.0,1.33070516586304
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.475538462400436,327.735382080078,215.961975097656,195.816513061523,0.722648143768311,80.6330337524414,-0.0722596123814583,17.3092403411865,0.0420353189110756,26.2671375274658,88.9284973144531,20.1454620361328,0.243494555354118,16.0148620605469,84.0431289672852,7.17715406417847,7.12757301330566,0.160020217299461,4.0,3.89751243591309
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.483827829360962,432.700897216797,260.438140869141,244.118591308594,0.815490245819092,123.171684265137,-0.0906511098146439,22.3965644836426,0.0443885922431946,31.9395160675049,131.405822753906,16.31955909729,0.178247466683388,28.5644836425781,71.8558654785156,1.03048598766327,11.3003368377686,0.287396132946014,4.0,5.43571138381958
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.21927747130394,153.413757324219,153.413757324219,43.0885238647461,0.293526530265808,8.46699237823486,-0.0824412629008293,9.3559045791626,0.0476121939718723,6.98917198181152,30.1461524963379,110.325233459473,1.0,6.28882789611816,43.0885238647461,43.0885238647461,1.8384565114975,0.187773495912552,1.0,2.6101086139679
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.452324569225311,299.312561035156,174.556045532227,144.165664672852,0.257324457168579,45.9487266540527,-0.0357555337250233,11.1709280014038,0.0350491590797901,14.3739652633667,55.6348037719727,30.3903923034668,0.575069785118103,7.92603492736816,19.4091529846191,11.1616172790527,3.56041717529297,0.286530375480652,1.0,5.55077266693115
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.569947004318237,683.417785644531,314.685211181641,417.050659179688,0.917478919029236,305.170928955078,-0.0704919621348381,23.893102645874,0.0326526314020157,53.9291038513184,230.266464233398,-102.365440368652,0.131987690925598,25.6128978729248,48.3180961608887,2.13879108428955,17.4834403991699,0.138939648866653,5.0,0.0558709464967251
\ No newline at end of file
diff --git a/cv/data/csv/RAT_joelib.csv b/cv/data/csv/RAT_joelib.csv
index 047bc66..0d4b475 100644
--- a/cv/data/csv/RAT_joelib.csv
+++ b/cv/data/csv/RAT_joelib.csv
@@ -1,512 +1,512 @@
-SMILES,NumberOfBonds,HeteroCycles,HBA2,NumberOfHal,ZagrebIndex1,LogP,GeometricalRadius,AliphaticOHGroups,SO2Groups,FractionRotatableBonds,OSOGroups,HydrophobicGroups,AromaticBonds,MolarRefractivity,KierShape1,PolarSurfaceArea,MolecularWeight,KierShape2,KierShape3,HeavyBonds,HBD1,BasicGroups,AromaticOHGroups,AcidicGroups,GeometricalDiameter,NO2Groups,HBD2,TopologicalRadius,NumberOfAtoms,GraphShapeCoefficient,HBA1,TopologicalDiameter,RotatableBonds
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,11.0,0.0,0.0,0.0,50.0,2.8398,0.0,0.0,0.0,0.0,0.0,0.0,11.0,43.948,6.69421487603306,0.0,120.109996795654,2.93877551020408,1.38271604938272,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,18.0,2.0,5.0,0.0,86.0,3.4424,0.0,1.0,0.0,0.166666666666667,0.0,0.0,10.0,64.0358,13.4320987654321,132.68,246.182996749878,5.76,3.48444444444444,18.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,17.0,9.0,5.0,10.0,3.0
-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,21.0,2.0,4.0,0.0,98.0,0.2002,0.0,0.0,0.0,0.238095238095238,0.0,0.0,10.0,72.6864,16.3718820861678,117.58,266.1519947052,7.85204081632653,5.37890625,21.0,2.0,1.0,0.0,0.0,0.0,1.0,2.0,1.0,20.0,12.0,4.0,13.0,5.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,18.0,0.0,0.0,5.0,88.0,6.6206,0.0,0.0,0.0,0.0555555555555556,0.0,0.0,12.0,76.928,13.4320987654321,0.0,321.396991729736,5.32544378698225,2.56,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,7.0,0.0,8.0,1.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,5.0,1.0,2.0,0.0,22.0,-0.6225,0.0,1.0,0.0,0.2,0.0,0.0,0.0,16.8258,3.2,32.76,68.0309982299805,1.0,0.326530612244898,5.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,2.0,2.0,3.0,1.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,18.0,1.0,5.0,0.0,88.0,1.2522,0.0,2.0,0.0,0.111111111111111,0.0,1.0,6.0,58.317,13.4320987654321,82.25,220.142994880676,5.32544378698225,2.29072315558802,18.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,17.0,7.0,5.0,8.0,2.0
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,19.0,2.0,6.0,0.0,90.0,2.2374,0.0,1.0,0.0,0.210526315789474,0.0,0.0,10.0,60.2638,14.409972299169,130.47,244.121994972229,6.43786982248521,3.99583766909469,19.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,18.0,10.0,6.0,11.0,4.0
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,13.0,1.0,5.0,0.0,64.0,0.7106,0.0,2.0,0.0,0.153846153846154,0.0,4.0,0.0,42.921,11.0769230769231,82.25,172.098996162415,4.02216066481994,1.77514792899408,13.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,13.0,5.0,5.0,6.0,2.0
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,8.0,1.0,3.0,0.0,34.0,0.0539,0.0,0.0,0.0,0.125,0.0,0.0,0.0,26.4268,6.125,49.28,106.063998222351,3.11111111111111,1.8,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,9.0,0.0,2.0,1.0,42.0,1.5044,0.0,0.0,0.0,0.0,0.0,0.0,6.0,40.2768,7.11111111111111,52.04,135.532997131348,2.72222222222222,1.70414201183432,9.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,2.0,5.0,0.0
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,12.0,0.0,3.0,0.0,52.0,1.8423,0.0,0.0,0.0,0.333333333333333,0.0,0.0,6.0,48.571,10.0833333333333,32.67,152.111996650696,5.61224489795918,4.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,7.0,3.0,8.0,4.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,19.0,1.0,4.0,4.0,96.0,3.4588,0.0,0.0,0.0,0.157894736842105,0.0,0.0,0.0,72.5092,14.409972299169,62.68,339.993993759155,5.17479191438763,2.65927977839335,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,7.0,4.0,8.0,3.0
-InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,22.0,0.0,6.0,0.0,112.0,0.790800000000001,0.0,0.0,0.0,0.0,0.0,0.0,12.0,77.3986,14.9173553719008,138.22,256.17999458313,5.32525951557093,2.2032,22.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,6.0,6.0,7.0,0.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,10.0,1.0,3.0,1.0,46.0,0.5437,0.0,1.0,0.0,0.2,0.0,0.0,0.0,45.1808,8.1,38.69,246.966996192932,3.40828402366864,1.99111111111111,10.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,10.0,5.0,3.0,6.0,2.0
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,20.0,0.0,3.0,0.0,98.0,3.1085,0.0,0.0,0.0,0.1,0.0,0.0,12.0,71.211,13.005,43.37,226.169994354248,5.17479191438763,2.4,20.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,18.0,8.0,2.0,9.0,2.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,28.0,0.0,4.0,0.0,124.0,6.43300000000001,0.0,0.0,0.0,0.571428571428571,0.0,12.0,6.0,113.619,26.0357142857143,52.6,352.259990692139,15.7889273356401,10.0535395597858,28.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,28.0,16.0,4.0,17.0,16.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,15.0,1.0,5.0,0.0,70.0,1.6779,0.0,0.0,0.0,0.133333333333333,0.0,0.0,11.0,59.7725,10.5155555555556,105.2,196.193998336792,4.68,2.5344,15.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,14.0,8.0,4.0,9.0,2.0
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,26.0,2.0,5.0,0.0,126.0,3.7654,0.0,0.0,0.0,0.192307692307692,0.0,0.0,16.0,93.1562,18.7810650887574,96.31,326.271994590759,8.13148283418554,4.0656,26.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,24.0,12.0,5.0,13.0,5.0
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,2.0,0.0,0.0,2.0,6.0,1.1522,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.828,3.0,0.0,66.4619979858398,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,25.0,0.0,2.0,0.0,130.0,3.6126,0.0,1.0,0.0,0.0,0.0,4.0,6.0,86.5066,15.5232,40.46,272.217992782593,5.25,2.11111111111111,25.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0,22.0,10.0,2.0,11.0,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,7.0,0.0,0.0,6.0,38.0,3.7268,0.0,0.0,0.0,0.142857142857143,0.0,0.0,0.0,40.58,8.0,0.0,236.739994049072,1.75,2.22222222222222,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,9.0,0.0,5.0,0.0,38.0,-0.8703,0.0,0.0,0.0,0.555555555555556,0.0,0.0,0.0,33.3525,10.0,72.8,136.065997123718,5.76,7.0,9.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,10.0,6.0,4.0,7.0,5.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,8.0,0.0,2.0,0.0,36.0,1.0978,0.0,0.0,0.0,0.0,0.0,0.0,6.0,29.7716,6.125,40.46,104.063997268677,2.52,1.48760330578512,8.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.0,8.0,3.0,2.0,4.0,0.0
-InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,28.0,2.0,6.0,0.0,138.0,1.3419,0.0,2.0,0.0,0.321428571428571,0.0,2.0,0.0,98.5425,23.280612244898,97.5,350.220991134644,9.66686496133254,4.95074380165289,28.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,27.0,12.0,6.0,13.0,9.0
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,22.0,0.0,3.0,0.0,108.0,3.1572,0.0,0.0,0.0,0.136363636363636,0.0,0.0,12.0,78.525,14.9173553719008,37.38,250.191993713379,6.01171875,2.72,22.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,7.0,3.0,8.0,3.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,14.0,0.0,1.0,0.0,64.0,3.0592,0.0,0.0,0.0,0.0714285714285714,0.0,0.0,12.0,53.5428,9.55102040816327,20.23,160.130995750427,4.48148148148148,2.26843100189036,14.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,13.0,6.0,1.0,7.0,1.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,8.0,1.0,1.0,1.0,34.0,1.8204,0.0,0.0,0.0,0.125,0.0,0.0,6.0,33.794,6.125,12.89,121.525997161865,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,1.0,5.0,1.0
-InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,21.0,3.0,8.0,0.0,104.0,-0.8317,0.0,2.0,0.0,0.0952380952380952,0.0,0.0,10.0,66.605,13.9591836734694,158.84,270.208996772766,5.41311134235172,2.49215792320173,21.0,5.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,19.0,8.0,7.0,9.0,2.0
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,8.0,1.0,5.0,0.0,36.0,0.0579,0.0,0.0,0.0,0.125,0.0,0.0,0.0,21.6292,6.125,58.97,112.043997764587,2.52,1.25,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,3.0,5.0,4.0,1.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,0.0,2.0,0.0,12.0,0.9134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.3867,4.0,62.65,70.0960006713867,1.33333333333333,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,4.0,1.0,2.0,2.0,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,18.0,0.0,3.0,0.0,84.0,4.301,0.0,0.0,0.0,0.111111111111111,0.0,0.0,12.0,70.9464,13.4320987654321,50.74,210.174995422363,6.25,3.72889417360285,18.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,9.0,3.0,10.0,2.0
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,12.0,0.0,5.0,0.0,50.0,2.3165,0.0,0.0,0.0,0.666666666666667,0.0,3.0,0.0,49.048,13.0,58.97,172.098996162415,8.59171597633136,6.12244897959184,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,13.0,8.0,5.0,9.0,8.0
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,10.0,1.0,4.0,0.0,44.0,1.1992,0.0,0.0,0.0,0.2,0.0,0.0,6.0,38.435,8.1,45.56,130.085997581482,4.0,2.28571428571429,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,4.0,6.0,2.0
-InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,27.0,3.0,6.0,0.0,138.0,2.1272,0.0,1.0,0.0,0.037037037037037,0.0,0.0,11.0,79.6988,15.2702331961591,78.13,300.180992126465,5.5,2.08284023668639,27.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,23.0,8.0,5.0,9.0,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,8.0,0.0,2.0,0.0,36.0,1.0978,0.0,0.0,0.0,0.0,0.0,0.0,6.0,29.7716,6.125,40.46,104.063997268677,2.52,1.8,8.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.0,8.0,4.0,2.0,5.0,0.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,17.0,0.0,4.0,0.0,82.0,1.6824,0.0,0.0,0.0,0.0588235294117647,0.0,0.0,12.0,69.5276,12.4567474048443,104.08,200.159996032715,5.10416666666667,2.83111111111111,17.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,8.0,4.0,9.0,1.0
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,0.0,3.0,0.0,16.0,0.1256,0.0,1.0,0.0,0.25,0.0,0.0,0.0,17.3645,5.0,53.31,70.0269985198975,2.25,4.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,5.0,2.0,3.0,3.0,1.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,8.0,1.0,3.0,0.0,34.0,1.0916,0.0,0.0,0.0,0.125,0.0,1.0,0.0,28.9992,6.125,32.67,104.067997932434,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,1.0,4.0,2.0,64.0,2.2128,0.0,0.0,0.0,0.357142857142857,0.0,0.0,0.0,56.6374,12.0714285714286,51.38,245.968996047974,5.77777777777778,3.27272727272727,14.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,14.0,6.0,4.0,7.0,5.0
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,9.0,0.0,7.0,0.0,40.0,-1.7875,0.0,1.0,0.0,0.444444444444444,0.0,0.0,0.0,28.55,10.0,116.88,142.049997329712,4.7603305785124,4.48,9.0,2.0,1.0,0.0,1.0,0.0,0.0,3.0,1.0,10.0,4.0,6.0,5.0,4.0
-InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,19.0,0.0,3.0,0.0,94.0,2.1676,0.0,0.0,0.0,0.0,0.0,0.0,12.0,61.4138,12.0554016620499,54.37,216.150994300842,4.59183673469388,1.86555621653778,19.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,17.0,6.0,3.0,7.0,0.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,7.0,1.0,2.0,0.0,30.0,0.7719,0.0,1.0,0.0,0.142857142857143,0.0,0.0,5.0,24.6308,5.14285714285714,33.37,92.0529975891113,2.34375,1.18518518518519,7.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,7.0,3.0,1.0,4.0,1.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,6.0,0.0,5.0,0.0,26.0,0.0924,0.0,1.0,0.0,0.333333333333333,0.0,0.0,0.0,23.9135,7.0,76.75,98.0409984588623,3.06122448979592,2.66666666666667,6.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,7.0,3.0,5.0,4.0,2.0
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,16.0,3.0,4.0,0.0,86.0,1.0205,0.0,0.0,0.0,0.1875,0.0,0.0,0.0,49.4511,9.2421875,35.91,197.092997550964,2.5679012345679,0.897959183673469,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,5.0,4.0,6.0,3.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,19.0,0.0,4.0,0.0,90.0,2.5352,0.0,0.0,0.0,0.157894736842105,0.0,0.0,12.0,73.8068,14.409972299169,70.5,228.165994644165,6.43786982248521,3.32179930795848,19.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,8.0,4.0,9.0,3.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,5.0,0.0,1.0,0.0,24.0,1.4313,0.0,0.0,0.0,0.2,0.0,0.0,0.0,26.762,6.0,9.23,76.0539979934692,1.63265306122449,5.33333333333333,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,1.0,3.0,1.0
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,3.0,0.0,0.0,0.0,12.0,1.5824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.488,4.0,0.0,48.0439987182617,1.33333333333333,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,32.0,1.0,5.0,1.0,154.0,3.2934,0.0,2.0,0.0,0.25,0.0,0.0,16.0,113.6921,24.638671875,85.52,385.264989852905,11.2276543209877,6.29250891795482,32.0,2.0,0.0,0.0,1.0,0.0,0.0,3.0,1.0,30.0,13.0,3.0,14.0,8.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,10.0,0.0,6.0,0.0,42.0,-0.104,0.0,2.0,0.0,0.5,0.0,0.0,0.0,40.1916,11.0,85.49,150.072997093201,6.69421487603306,4.44444444444444,10.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,11.0,6.0,6.0,7.0,5.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,13.0,0.0,2.0,0.0,58.0,2.4323,0.0,0.0,0.0,0.307692307692308,0.0,0.0,6.0,53.447,11.0769230769231,18.46,164.118995666504,5.671875,3.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,13.0,7.0,2.0,8.0,4.0
-InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,22.0,0.0,0.0,0.0,110.0,5.0154,0.0,0.0,0.0,0.0454545454545455,0.0,0.0,19.0,78.968,12.7190082644628,45.82,238.180994033813,4.77685950413223,1.9192003331945,22.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,19.0,7.0,2.0,8.0,1.0
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,28.0,3.0,6.0,0.0,142.0,3.0064,0.0,0.0,0.0,0.0357142857142857,0.0,0.0,16.0,85.5888,16.1938775510204,78.13,312.19199180603,6.02055164954029,2.33333333333333,28.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,24.0,8.0,5.0,9.0,1.0
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,11.0,1.0,6.0,0.0,48.0,0.2327,0.0,0.0,0.0,0.181818181818182,0.0,0.0,0.0,34.9134,9.09090909090909,65.34,148.080997467041,4.79289940828402,2.84444444444444,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,6.0,6.0,7.0,2.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,17.0,0.0,6.0,0.0,76.0,1.789,0.0,2.0,0.0,0.411764705882353,0.0,0.0,6.0,61.798,15.0588235294118,106.62,224.130994796753,8.16326530612245,6.47933884297521,17.0,4.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,17.0,7.0,6.0,8.0,7.0
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,19.0,0.0,1.0,2.0,90.0,5.2171,0.0,0.0,0.0,0.157894736842105,0.0,0.0,12.0,71.8,14.409972299169,55.05,277.041993141174,6.43786982248521,3.99583766909469,19.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,18.0,10.0,3.0,11.0,3.0
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,10.0,0.0,5.0,0.0,42.0,1.6528,0.0,1.0,0.0,0.6,0.0,3.0,0.0,42.3815,11.0,76.75,146.084997177124,6.69421487603306,5.28925619834711,10.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,11.0,6.0,5.0,7.0,6.0
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,12.0,0.0,2.0,0.0,56.0,-0.6812,0.0,0.0,0.0,0.25,0.0,5.0,0.0,45.7176,10.0833333333333,67.77,154.103996276855,4.296875,2.77777777777778,12.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,12.0,5.0,1.0,6.0,3.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,12.0,1.0,2.0,0.0,56.0,1.5382,0.0,0.0,0.0,0.0,0.0,0.0,6.0,40.398,7.63888888888889,26.3,140.096996307373,3.1640625,1.6,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,5.0,2.0,6.0,0.0
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,17.0,0.0,2.0,0.0,78.0,3.9615,0.0,1.0,0.0,0.117647058823529,0.0,0.0,12.0,67.2758,12.4567474048443,32.59,198.159995079041,6.07438016528926,3.76923076923077,17.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,16.0,9.0,2.0,10.0,2.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,16.0,1.0,5.0,1.0,76.0,1.09278,0.0,0.0,0.0,0.1875,0.0,0.0,6.0,60.8114,14.0625,89.75,227.593996047974,6.07438016528926,4.81663516068053,16.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,16.0,8.0,5.0,9.0,3.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,17.0,1.0,4.0,0.0,80.0,2.5271,0.0,0.0,0.0,0.176470588235294,0.0,0.0,11.0,64.1821,12.4567474048443,125.0,228.191997528076,5.55765595463138,3.02972651605232,17.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,16.0,9.0,5.0,10.0,3.0
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,14.0,0.0,0.0,0.0,62.0,0.5495,0.0,0.0,0.0,0.571428571428571,0.0,0.0,0.0,44.263,15.0,165.15,222.044995307922,8.18685121107266,10.2857142857143,14.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,15.0,7.0,9.0,8.0,8.0
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,55.0,0.0,10.0,0.0,272.0,7.0693,0.0,0.0,6.0,0.236363636363636,0.0,0.0,24.0,191.9459,42.1487603305785,204.42,712.612988471985,18.2975156226185,11.52,55.0,1.0,1.0,0.0,3.0,0.0,0.0,4.0,1.0,51.0,21.0,7.0,22.0,13.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,5.0,0.0,0.0,3.0,20.0,2.3836,0.0,0.0,0.0,0.4,0.0,0.0,0.0,37.229,6.0,0.0,231.293996810913,3.2,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,3.0,0.0,4.0,2.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,10.0,1.0,6.0,0.0,44.0,0.1902,0.0,0.0,0.0,0.2,0.0,0.0,0.0,30.0464,8.1,65.34,136.069997787476,4.0,2.28571428571429,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,6.0,6.0,2.0
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,20.0,0.0,4.0,0.0,100.0,1.8732,0.0,0.0,0.0,0.0,0.0,0.0,12.0,63.0786,13.005,74.6,232.149993896484,4.83555555555556,1.98347107438017,20.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.0,18.0,6.0,4.0,7.0,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,2.0,0.0,0.0,1.0,6.0,1.0994,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.305,3.0,0.0,43.019998550415,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,8.0,1.0,2.0,0.0,36.0,0.6902,0.0,0.0,0.0,0.125,0.0,0.0,0.0,28.9242,6.125,20.31,102.071997642517,2.52,1.25,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,3.0,2.0,4.0,1.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.0,1.0,3.0,0.0,52.0,2.585,0.0,0.0,0.0,0.0,0.0,0.0,10.0,46.872,6.69421487603306,79.93,162.218000411987,2.56,1.2409972299169,11.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,10.0,4.0,2.0,5.0,0.0
-InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,19.0,0.0,4.0,6.0,86.0,4.6829,0.0,0.0,0.0,0.631578947368421,0.0,0.0,0.0,86.5455,20.0,54.57,415.786991119385,10.6875,7.55555555555556,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,7.0,4.0,8.0,12.0
-InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,32.0,0.0,6.0,0.0,134.0,7.06610000000001,0.0,0.0,0.0,0.8125,0.0,18.0,0.0,131.926,33.0,78.9,420.290988922119,25.1036734693878,23.5102040816327,32.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,33.0,19.0,6.0,20.0,26.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,16.0,0.0,2.0,0.0,74.0,2.4418,0.0,0.0,0.0,0.125,0.0,0.0,12.0,64.5148,11.484375,52.04,184.156995773315,5.36507936507936,3.5,16.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,9.0,2.0,10.0,2.0
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,9.0,0.0,4.0,0.0,38.0,0.5366,0.0,1.0,0.0,0.555555555555556,0.0,0.0,0.0,39.2458,10.0,52.9,132.077997207642,5.76,5.53086419753086,9.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,10.0,5.0,4.0,6.0,5.0
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,27.0,0.0,3.0,0.0,144.0,4.401,0.0,2.0,0.0,0.0,0.0,12.0,0.0,93.4526,17.4156378600823,57.53,300.2279920578,5.49728395061728,2.26420138115393,27.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,24.0,9.0,3.0,10.0,0.0
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,22.0,1.0,5.0,1.0,104.0,1.7543,0.0,0.0,0.0,0.181818181818182,0.0,0.0,12.0,81.1542,17.3553719008264,106.47,309.692995071411,8.02222222222222,5.28979591836735,22.0,1.0,0.0,0.0,1.0,0.0,0.0,2.0,1.0,21.0,10.0,4.0,11.0,4.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,15.0,0.0,2.0,0.0,66.0,3.1256,0.0,0.0,0.0,0.2,0.0,0.0,12.0,60.1294,10.5155555555556,24.06,172.14599609375,5.77777777777778,3.59183673469388,15.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,14.0,8.0,2.0,9.0,3.0
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,18.0,1.0,2.0,0.0,88.0,3.3966,0.0,0.0,0.0,0.0555555555555556,0.0,0.0,15.0,69.5304,11.1111111111111,30.95,196.167995452881,4.3491124260355,1.76454293628809,18.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,6.0,1.0,7.0,1.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,5.0,1.0,1.0,0.0,20.0,0.7968,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.053,3.2,9.23,64.0429983139038,1.44,0.64,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,1.0,1.0,2.0,0.0
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,4.0,0.0,2.0,0.0,16.0,0.8564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.5695,5.0,32.59,66.0389986038208,2.25,4.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,2.0,2.0,3.0,0.0
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,4.0,0.0,0.0,0.0,16.0,-1.0143,0.0,0.0,0.0,0.25,0.0,0.0,0.0,19.0511,5.0,73.46,72.0229988098145,2.25,4.0,4.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,2.0,2.0,3.0,1.0
-InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,13.0,0.0,5.0,0.0,54.0,2.484,0.0,1.0,0.0,0.615384615384615,0.0,4.0,0.0,57.2478,14.0,65.26,182.11799621582,9.55102040816327,7.04,13.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,14.0,9.0,5.0,10.0,8.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,0.0,2.0,0.0,52.0,1.4058,0.0,0.0,0.0,0.0909090909090909,0.0,0.0,6.0,41.3412,9.09090909090909,92.07,148.076996803284,3.6,2.21453287197232,11.0,2.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,11.0,5.0,4.0,6.0,1.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,22.0,0.0,2.0,0.0,110.0,3.2018,0.0,0.0,0.0,0.0454545454545455,0.0,0.0,12.0,73.308,14.9173553719008,79.96,258.167993545532,5.65289256198347,2.390625,22.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,20.0,7.0,4.0,8.0,1.0
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,18.0,0.0,4.0,0.0,88.0,2.7646,0.0,0.0,2.0,0.111111111111111,0.0,0.0,12.0,67.2048,13.4320987654321,94.56,236.210996627808,5.32544378698225,3.0625,18.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,9.0,4.0,10.0,2.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,4.0,0.0,1.0,0.0,20.0,0.7772,0.0,1.0,0.0,0.0,0.0,0.0,0.0,21.9718,5.0,20.23,64.0429983139038,1.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,1.0,1.0,2.0,0.0
-InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,15.0,2.0,4.0,0.0,72.0,1.6421,0.0,0.0,0.0,0.133333333333333,0.0,0.0,10.0,48.8434,10.5155555555556,139.73,208.157998085022,4.24489795918367,2.34319526627219,15.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,14.0,7.0,4.0,8.0,2.0
-InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,27.0,1.0,5.0,1.0,132.0,2.5926,0.0,0.0,0.0,0.185185185185185,0.0,0.0,16.0,93.805,19.7530864197531,71.36,341.664991378784,8.34714003944773,4.13527945888216,27.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,25.0,11.0,3.0,12.0,5.0
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,18.0,0.0,2.0,0.0,86.0,3.0586,0.0,0.0,0.0,0.111111111111111,0.0,0.0,12.0,73.9888,13.4320987654321,52.04,208.178995132446,5.76,3.48444444444444,18.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,9.0,2.0,10.0,2.0
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,31.0,3.0,6.0,0.0,148.0,2.3136,0.0,0.0,0.0,0.258064516129032,0.0,0.0,17.0,115.3806,23.6586888657648,140.24,386.330993652344,11.0394808004327,7.5712,31.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0,29.0,18.0,5.0,19.0,8.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,17.0,2.0,1.0,0.0,84.0,2.4371,0.0,0.0,0.0,0.0,0.0,0.0,15.0,60.7471,10.1730103806228,55.43,186.152996063232,3.7856,1.64571428571429,17.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,15.0,6.0,1.0,7.0,0.0
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,21.0,0.0,3.0,0.0,100.0,3.2348,0.0,0.0,0.0,0.19047619047619,0.0,0.0,12.0,87.4687,16.3718820861678,30.33,246.20799446106,7.31985731272295,4.25,21.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,20.0,11.0,3.0,12.0,4.0
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,7.0,0.0,4.0,0.0,30.0,0.1886,0.0,0.0,0.0,0.428571428571429,0.0,0.0,0.0,29.106,8.0,49.74,108.055997848511,3.9375,5.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,4.0,5.0,3.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,10.0,0.0,1.0,0.0,48.0,2.194,0.0,0.0,0.0,0.0,0.0,0.0,6.0,45.0654,8.1,26.02,122.105997085571,2.93877551020408,1.75,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,4.0,1.0,5.0,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,1.0,2.0,0.0,26.0,-0.7827,0.0,0.0,0.0,0.0,0.0,0.0,5.0,18.7931,4.16666666666667,68.32,80.0499992370605,1.63265306122449,0.979591836734694,6.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,6.0,2.0,2.0,3.0,0.0
-InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,18.0,0.0,0.0,0.0,88.0,3.6892,0.0,0.0,0.0,0.0555555555555556,0.0,0.0,12.0,63.506,11.1111111111111,45.82,202.147994995117,4.3491124260355,1.96604938271605,18.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,16.0,7.0,2.0,8.0,1.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,0.0,0.0,4.0,20.0,2.5529,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.143,5.0,0.0,153.822996139526,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,16.0,1.0,6.0,0.0,78.0,1.6086,0.0,0.0,0.0,0.3125,0.0,0.0,5.0,50.7175,14.0625,145.87,241.054996490479,5.55765595463138,4.42361111111111,16.0,0.0,0.0,0.0,2.0,0.0,1.0,2.0,1.0,16.0,7.0,5.0,8.0,5.0
-InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,19.0,0.0,3.0,0.0,88.0,4.4764,0.0,0.0,0.0,0.157894736842105,0.0,0.0,12.0,76.124,14.409972299169,27.96,222.185995101929,6.9632,4.56599286563615,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,10.0,3.0,11.0,3.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,0.0,0.0,0.0,62.0,2.8578,0.0,0.0,0.0,0.153846153846154,0.0,0.0,6.0,48.823,11.0769230769231,91.64,176.086996078491,4.48148148148148,2.72108843537415,13.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,13.0,5.0,4.0,6.0,2.0
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,17.0,0.0,3.0,0.0,82.0,0.279800000000001,0.0,2.0,0.0,0.294117647058824,0.0,0.0,6.0,67.6688,15.0588235294118,77.3,218.146994590759,6.25,5.0176,17.0,4.0,1.0,1.0,0.0,0.0,0.0,3.0,1.0,17.0,8.0,3.0,9.0,5.0
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,5.0,1.0,1.0,1.0,22.0,0.624,0.0,0.0,0.0,0.2,0.0,0.0,0.0,20.46,3.2,12.53,87.4849977493286,1.0,0.326530612244898,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,1.0,3.0,1.0
-InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,96.0,5.0,28.0,0.0,480.0,2.05439999999999,0.0,4.0,0.0,0.0833333333333333,0.0,8.0,15.0,313.7822,77.353515625,373.94,1168.74997329712,33.2376543209877,17.3600968847432,96.0,5.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,90.0,27.0,27.0,28.0,8.0
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,7.0,0.0,0.0,0.0,30.0,1.9749,0.0,0.0,0.0,0.428571428571429,0.0,2.0,0.0,33.532,8.0,45.82,106.059997558594,3.9375,2.8125,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,8.0,3.0,2.0,4.0,3.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,6.0,0.0,1.0,0.0,24.0,1.3404,0.0,0.0,0.0,0.5,0.0,2.0,0.0,26.585,7.0,38.66,94.0489978790283,4.16666666666667,6.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,4.0,3.0,5.0,3.0
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,21.0,1.0,4.0,0.0,96.0,3.5816,0.0,0.0,0.0,0.238095238095238,0.0,0.0,12.0,81.715,16.3718820861678,53.42,252.191994667053,8.44444444444444,5.05785123966942,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,12.0,4.0,13.0,5.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,12.0,1.0,2.0,0.0,56.0,1.793,0.0,0.0,0.0,0.0,0.0,0.0,11.0,42.484,7.63888888888889,30.21,140.096996307373,3.1640625,1.6,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,5.0,1.0,6.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,0.0,1.0,5.0,60.0,4.6592,0.0,0.0,0.0,0.0,0.0,0.0,6.0,53.1568,10.0833333333333,20.23,265.329993247986,3.39506172839506,1.5625,12.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,12.0,4.0,1.0,5.0,0.0
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,24.0,0.0,0.0,0.0,120.0,5.7372,0.0,0.0,0.0,0.0,0.0,0.0,24.0,87.652,12.5347222222222,0.0,240.219993591309,4.75,1.82082644628099,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,8.0,0.0,9.0,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,11.0,1.0,5.0,0.0,52.0,2.4257,0.0,0.0,0.0,0.0909090909090909,0.0,0.0,0.0,48.9822,9.09090909090909,83.27,180.213000297546,3.6,1.97530864197531,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,5.0,5.0,6.0,1.0
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,10.0,0.0,0.0,0.0,46.0,3.3089,0.0,0.0,0.0,0.1,0.0,1.0,0.0,45.912,8.1,0.0,120.109996795654,3.40828402366864,2.28571428571429,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,0.0,6.0,1.0
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,14.0,0.0,3.0,0.0,56.0,4.1304,0.0,0.0,0.0,0.785714285714286,0.0,9.0,0.0,65.652,15.0,32.67,188.144995689392,12.0714285714286,11.9289940828402,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,12.0,3.0,13.0,11.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,31.0,0.0,9.0,0.0,158.0,3.6541,0.0,0.0,4.0,0.129032258064516,0.0,0.0,12.0,103.2505,23.6586888657648,172.62,420.338994026184,8.859375,5.43751795461074,31.0,1.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,29.0,11.0,7.0,12.0,4.0
-InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,29.0,3.0,7.0,0.0,148.0,0.372800000000001,0.0,1.0,0.0,0.0,0.0,1.0,0.0,92.4687,21.7027348394768,106.87,354.20899105072,8.02469135802469,4.02472453641494,29.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,27.0,9.0,7.0,10.0,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,8.0,0.0,0.0,0.0,34.0,2.4902,0.0,0.0,0.0,0.375,0.0,2.0,0.0,37.827,9.0,45.82,118.070997238159,4.83950617283951,3.55555555555556,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,9.0,4.0,2.0,5.0,3.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,13.0,0.0,1.0,5.0,64.0,4.9622,0.0,0.0,0.0,0.0769230769230769,0.0,0.0,6.0,58.044,11.0769230769231,9.23,277.340992927551,4.02216066481994,1.77514792899408,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,13.0,5.0,1.0,6.0,1.0
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,19.0,0.0,4.0,6.0,86.0,5.6195,0.0,0.0,0.0,0.631578947368421,0.0,0.0,0.0,104.9895,20.0,54.57,682.492992401123,10.6875,9.5625,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,9.0,4.0,10.0,12.0
-InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,10.0,1.0,5.0,0.0,44.0,1.3647,0.0,1.0,0.0,0.2,0.0,0.0,5.0,41.5945,8.1,85.75,150.14199924469,4.0,2.6508875739645,10.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,10.0,6.0,4.0,7.0,2.0
-InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,24.0,0.0,2.0,0.0,126.0,3.8792,0.0,1.0,0.0,0.0,0.0,9.0,0.0,82.7168,14.5833333333333,37.3,260.206993103027,4.74687705456936,1.92627824019025,24.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,21.0,9.0,2.0,10.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,9.0,0.0,2.0,0.0,42.0,1.1594,0.0,0.0,0.0,0.0,0.0,0.0,6.0,40.0038,7.11111111111111,52.04,112.090997695923,2.72222222222222,1.70414201183432,9.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,2.0,5.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,6.0,1.0,2.0,0.0,24.0,0.0332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.638,4.16666666666667,18.46,80.0419979095459,2.22222222222222,1.33333333333333,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,2.0,3.0,0.0
-InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,18.0,0.0,2.0,1.0,84.0,4.1006,0.0,1.0,0.0,0.111111111111111,0.0,0.0,12.0,67.2338,13.4320987654321,32.59,217.157994270325,6.25,4.0,18.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,17.0,10.0,2.0,11.0,2.0
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.0,0.0,3.0,0.0,44.0,1.8042,0.0,0.0,0.0,0.2,0.0,0.0,6.0,40.64,8.1,32.67,128.089997291565,4.0,2.28571428571429,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,3.0,6.0,2.0
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,18.0,2.0,6.0,0.0,86.0,0.8105,0.0,1.0,0.0,0.166666666666667,0.0,0.0,5.0,52.2612,13.4320987654321,124.22,232.110995292664,5.76,3.48444444444444,18.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,17.0,9.0,7.0,10.0,3.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,13.0,3.0,4.0,0.0,68.0,0.622,0.0,0.0,0.0,0.230769230769231,0.0,0.0,0.0,42.5706,6.50887573964497,50.93,177.128000259399,1.83673469387755,0.587695133149679,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,3.0,4.0,4.0,3.0
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,18.0,2.0,6.0,0.0,86.0,2.8374,0.0,1.0,0.0,0.166666666666667,0.0,0.0,10.0,61.8308,13.4320987654321,145.57,248.178997039795,5.76,3.48444444444444,18.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,17.0,9.0,6.0,10.0,3.0
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,20.0,0.0,3.0,0.0,90.0,3.139,0.0,0.0,0.0,0.25,0.0,0.0,12.0,76.6129,15.39,52.32,238.180994033813,8.3232,5.12,20.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,19.0,11.0,3.0,12.0,5.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,11.0,0.0,1.0,0.0,50.0,2.1266,0.0,0.0,0.0,0.181818181818182,0.0,0.0,6.0,41.816,9.09090909090909,55.05,146.080996513367,4.13265306122449,2.21453287197232,11.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,11.0,4.0,3.0,5.0,2.0
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,11.0,0.0,3.0,1.0,50.0,1.9433,0.0,0.0,0.0,0.181818181818182,0.0,0.0,6.0,40.598,9.09090909090909,32.67,147.087996482849,4.13265306122449,2.5,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,6.0,3.0,7.0,2.0
-InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,61.0,0.0,20.0,0.0,314.0,5.75040000000001,0.0,0.0,8.0,0.147540983606557,0.0,0.0,24.0,195.8148,45.5253963988175,397.28,820.647989273071,17.40234375,10.3834990593926,61.0,4.0,0.0,0.0,4.0,0.0,0.0,6.0,1.0,56.0,26.0,16.0,27.0,9.0
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,3.0,0.0,3.0,0.0,12.0,-0.1903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.9001,4.0,88.67,72.0920009613037,1.33333333333333,0.0,3.0,3.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,4.0,1.0,3.0,2.0,0.0
-InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,49.0,5.0,8.0,1.0,256.0,4.06100000000001,0.0,2.0,0.0,0.102040816326531,0.0,5.0,10.0,160.3826,31.5918367346939,122.9,614.28598690033,11.3126101586284,4.74542758279783,49.0,4.0,1.0,0.0,0.0,0.0,0.0,4.0,1.0,43.0,15.0,8.0,16.0,5.0
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,14.0,2.0,3.0,0.0,66.0,2.8345,0.0,0.0,0.0,0.142857142857143,0.0,0.0,10.0,48.638,9.55102040816327,100.09,192.154997825623,4.02216066481994,2.08333333333333,14.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,13.0,6.0,3.0,7.0,2.0
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,9.0,1.0,6.0,0.0,42.0,-0.5666,0.0,1.0,0.0,0.111111111111111,0.0,0.0,0.0,22.9322,7.11111111111111,82.33,126.05099773407,2.72222222222222,1.46938775510204,9.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,9.0,4.0,6.0,5.0,1.0
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,10.0,1.0,3.0,0.0,42.0,1.8718,0.0,0.0,0.0,0.1,0.0,3.0,0.0,38.2332,8.1,32.67,128.089997291565,4.7603305785124,3.11111111111111,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,3.0,6.0,1.0
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,5.0,0.0,0.0,4.0,24.0,1.5182,0.0,0.0,0.0,0.2,0.0,0.0,0.0,12.03,6.0,0.0,100.013996124268,1.63265306122449,5.33333333333333,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,20.0,0.0,3.0,0.0,92.0,3.4564,0.0,0.0,0.0,0.2,0.0,0.0,12.0,79.3284,15.39,44.48,238.180994033813,7.69526627218935,4.5,20.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,19.0,10.0,3.0,11.0,4.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,20.0,0.0,3.0,0.0,100.0,2.3526,0.0,0.0,0.0,0.0,0.0,0.0,12.0,68.8984,13.005,60.16,226.169994354248,4.83555555555556,1.98347107438017,20.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,7.0,3.0,8.0,0.0
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,15.0,0.0,0.0,2.0,70.0,4.6604,0.0,0.0,0.0,0.0666666666666667,0.0,0.0,12.0,61.898,10.5155555555556,0.0,215.037994384766,4.68,2.75,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,6.0,0.0,7.0,1.0
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,7.0,0.0,2.0,0.0,30.0,0.8747,0.0,0.0,0.0,0.428571428571429,0.0,0.0,0.0,33.602,8.0,20.31,102.071997642517,3.9375,2.8125,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,3.0,2.0,4.0,3.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,4.0,0.0,2.0,0.0,14.0,0.257,0.0,1.0,0.0,0.25,0.0,0.0,0.0,17.8328,5.0,37.3,68.0309982299805,4.0,4.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,3.0,2.0,4.0,1.0
-InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,14.0,2.0,4.0,0.0,64.0,1.8378,0.0,0.0,0.0,0.142857142857143,0.0,0.0,6.0,46.4932,9.55102040816327,45.56,166.118996620178,4.48148148148148,2.08333333333333,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,13.0,6.0,4.0,7.0,2.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,9.0,0.0,5.0,0.0,40.0,-0.1611,0.0,0.0,0.0,0.444444444444444,0.0,0.0,0.0,33.5824,10.0,114.37,142.053997993469,4.7603305785124,4.48,9.0,2.0,2.0,0.0,0.0,0.0,1.0,2.0,1.0,10.0,5.0,7.0,6.0,4.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,16.0,3.0,3.0,0.0,78.0,1.2951,0.0,0.0,0.0,0.0,0.0,0.0,15.0,52.9034,9.2421875,56.94,176.137996673584,3.53875236294896,1.546875,16.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,14.0,6.0,2.0,7.0,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,0.0,1.0,1.0,36.0,1.9222,0.0,0.0,0.0,0.0,0.0,0.0,6.0,35.8644,6.125,26.02,121.525997161865,2.52,1.8,8.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,1.0,5.0,0.0
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,30.0,0.0,1.0,0.0,138.0,4.579,0.0,0.0,0.0,0.266666666666667,0.0,1.0,18.0,120.8397,22.68,13.67,342.291991233826,12.0,6.76,30.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,28.0,13.0,1.0,14.0,8.0
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,12.0,0.0,2.0,0.0,56.0,0.4815,0.0,0.0,0.0,0.166666666666667,0.0,0.0,6.0,40.281,10.0833333333333,85.95,162.079996109009,4.296875,2.77777777777778,12.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,12.0,6.0,3.0,7.0,2.0
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,4.0,0.0,2.0,0.0,16.0,0.7077,0.0,1.0,0.0,0.25,0.0,0.0,0.0,20.5525,5.0,44.08,66.0389986038208,2.25,4.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,5.0,2.0,2.0,3.0,1.0
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,9.0,1.0,3.0,0.0,40.0,1.4801,0.0,0.0,0.0,0.111111111111111,0.0,1.0,0.0,33.5942,7.11111111111111,32.67,116.078997612,3.2396694214876,1.70414201183432,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,4.0,0.0,1.0,0.0,14.0,0.7614,0.0,0.0,0.0,0.25,0.0,0.0,0.0,20.878,5.0,17.07,64.0429983139038,4.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,3.0,1.0,4.0,1.0
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,23.0,2.0,5.0,0.0,108.0,1.7829,0.0,0.0,0.0,0.217391304347826,0.0,0.0,16.0,78.8254,15.8790170132325,79.06,266.198994636536,7.51300728407908,3.50459707950243,23.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,21.0,9.0,4.0,10.0,5.0
-InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,19.0,2.0,3.0,0.0,86.0,1.2942,0.0,0.0,0.0,0.315789473684211,0.0,0.0,11.0,79.4177,14.409972299169,48.81,242.241996765137,7.55555555555556,4.89795918367347,19.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,18.0,7.0,2.0,8.0,6.0
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,8.0,0.0,5.0,1.0,34.0,0.4321,0.0,1.0,0.0,0.5,0.0,0.0,0.0,28.8315,9.0,76.75,129.049997329712,4.83950617283951,3.55555555555556,8.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,9.0,4.0,5.0,5.0,4.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,20.0,0.0,0.0,5.0,98.0,6.4955,0.0,0.0,0.0,0.15,0.0,0.0,12.0,85.037,15.39,0.0,345.418991088867,6.18549346016647,3.98615916955017,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,19.0,9.0,0.0,10.0,3.0
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,20.0,2.0,6.0,0.0,94.0,-1.8507,0.0,2.0,0.0,0.2,0.0,0.0,0.0,59.5068,15.39,108.2,252.144994735718,7.1358024691358,5.12,20.0,4.0,2.0,0.0,0.0,0.0,0.0,4.0,1.0,19.0,9.0,6.0,10.0,4.0
-InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,17.0,0.0,6.0,0.0,80.0,2.3943,0.0,0.0,2.0,0.352941176470588,0.0,0.0,6.0,62.786,15.0588235294118,84.42,244.186996459961,6.80529300567108,5.0176,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,10.0,6.0,11.0,6.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,31.0,0.0,9.0,0.0,158.0,3.9196,0.0,0.0,4.0,0.129032258064516,0.0,0.0,12.0,103.472,23.6586888657648,172.62,420.338994026184,8.859375,5.25777777777778,31.0,1.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,29.0,11.0,7.0,12.0,4.0
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,49.0,3.0,9.0,0.0,242.0,4.3232,0.0,0.0,0.0,0.204081632653061,0.0,1.0,16.0,159.4301,33.884214910454,118.98,568.367985725403,14.6319444444444,6.43681025275899,49.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,44.0,19.0,9.0,20.0,10.0
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,14.0,1.0,1.0,0.0,66.0,2.6662,0.0,0.0,0.0,0.0714285714285714,0.0,0.0,11.0,50.565,9.55102040816327,58.71,168.110996246338,4.02216066481994,1.92,14.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,13.0,5.0,3.0,6.0,1.0
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,16.0,1.0,9.0,0.0,76.0,0.2911,0.0,0.0,0.0,0.3125,0.0,0.0,5.0,55.2945,14.0625,100.23,216.115996360779,6.07438016528926,3.02972651605232,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,7.0,8.0,8.0,5.0
-InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,20.0,0.0,3.0,0.0,98.0,3.5059,0.0,1.0,0.0,0.05,0.0,0.0,12.0,70.7083,13.005,49.66,226.169994354248,5.17479191438763,2.4,20.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,18.0,8.0,3.0,9.0,1.0
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,24.0,0.0,6.0,0.0,116.0,4.816,0.0,2.0,2.0,0.166666666666667,0.0,0.0,12.0,89.1756,19.3263888888889,107.7,316.252994537354,8.39273356401384,5.5,24.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,23.0,13.0,6.0,14.0,4.0
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,17.0,0.0,3.0,0.0,68.0,5.3007,0.0,0.0,0.0,0.823529411764706,0.0,12.0,0.0,79.503,18.0,32.67,224.177994728088,15.0588235294118,15.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,15.0,3.0,16.0,14.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,8.0,0.0,6.0,0.0,34.0,-0.5451,0.0,2.0,0.0,0.5,0.0,0.0,0.0,29.9423,9.0,96.98,126.05099773407,4.83950617283951,3.55555555555556,8.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,9.0,4.0,6.0,5.0,4.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,7.0,0.0,0.0,0.0,30.0,1.995,0.0,0.0,0.0,0.0,0.0,0.0,6.0,31.179,5.14285714285714,0.0,84.076997756958,2.34375,1.5,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,0.0,4.0,0.0
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,27.0,2.0,6.0,0.0,132.0,1.1616,0.0,1.0,0.0,0.0,0.0,1.0,0.0,92.9477,22.2908093278464,94.34,338.209991455078,9.46745562130178,5.51770095793419,27.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,26.0,9.0,6.0,10.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,4.0,0.0,2.0,0.0,16.0,0.7317,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.071,5.0,41.11,68.0349988937378,2.25,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,2.0,3.0,0.0
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,19.0,0.0,3.0,2.0,84.0,2.0432,0.0,0.0,0.0,0.473684210526316,0.0,0.0,6.0,78.7265,17.0526315789474,43.37,285.064992904663,9.83364839319471,6.81656804733728,19.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,19.0,11.0,2.0,12.0,9.0
-InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,17.0,1.0,7.0,0.0,80.0,2.455,0.0,1.0,0.0,0.176470588235294,0.0,0.0,10.0,62.9018,12.4567474048443,106.39,228.191997528076,5.55765595463138,3.02972651605232,17.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,16.0,8.0,6.0,9.0,3.0
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,7.0,1.0,3.0,0.0,32.0,0.7088,0.0,0.0,0.0,0.0,0.0,0.0,5.0,30.46,5.14285714285714,56.62,108.125,1.85185185185185,0.96,7.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,7.0,2.0,2.0,3.0,0.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,11.0,1.0,3.0,0.0,52.0,1.1209,0.0,0.0,0.0,0.0,0.0,0.0,6.0,34.2298,6.69421487603306,38.69,132.073996543884,2.56,1.2409972299169,11.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,10.0,4.0,3.0,5.0,0.0
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,16.0,0.0,3.0,0.0,74.0,2.7624,0.0,1.0,0.0,0.125,0.0,0.0,11.0,60.5638,11.484375,41.82,190.136995315552,5.36507936507936,2.76543209876543,16.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,15.0,7.0,3.0,8.0,2.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,0.0,0.0,1.0,30.0,2.34,0.0,0.0,0.0,0.0,0.0,0.0,6.0,31.452,5.14285714285714,0.0,107.518997192383,2.34375,1.5,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,0.0,4.0,0.0
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,21.0,2.0,11.0,0.0,96.0,1.2275,0.0,0.0,0.0,0.380952380952381,0.0,0.0,10.0,86.6239,16.3718820861678,220.4,316.356000900269,8.44444444444444,5.7315296566077,21.0,5.0,2.0,0.0,0.0,0.0,0.0,3.0,1.0,20.0,12.0,9.0,13.0,8.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,9.0,0.0,3.0,0.0,38.0,-1.51,0.0,0.0,0.0,0.555555555555556,0.0,0.0,0.0,42.1196,10.0,93.07,150.137998580933,5.76,5.53086419753086,9.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,10.0,6.0,2.0,7.0,5.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,57.0,0.0,16.0,0.0,282.0,8.5472,0.0,0.0,4.0,0.157894736842105,0.0,0.0,30.0,193.9072,41.6288088642659,300.12,710.563988685608,18.0697278911565,10.5024005486968,57.0,4.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,52.0,26.0,14.0,27.0,9.0
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,28.0,2.0,5.0,0.0,128.0,1.7483,0.0,1.0,0.0,0.285714285714286,0.0,1.0,11.0,98.3364,20.7270408163265,79.87,330.241992950439,11.1111111111111,6.84297520661157,28.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,26.0,16.0,4.0,17.0,8.0
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,16.0,2.0,6.0,0.0,72.0,0.4597,0.0,0.0,0.0,0.1875,0.0,0.0,0.0,60.5334,11.484375,82.33,232.244998931885,5.915,3.5,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,8.0,6.0,9.0,3.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,4.0,0.0,0.0,0.0,16.0,1.7485,0.0,0.0,0.0,0.25,0.0,0.0,0.0,25.011,5.0,0.0,60.0549983978271,2.25,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,25.0,3.0,6.0,0.0,130.0,-0.240499999999999,0.0,2.0,0.0,0.0,0.0,1.0,0.0,78.0545,17.8112,97.5,302.176992416382,6.06375,2.80612244897959,25.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,23.0,7.0,6.0,8.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,0.0,1.0,0.0,48.0,2.194,0.0,0.0,0.0,0.0,0.0,0.0,6.0,45.0654,8.1,26.02,122.105997085571,2.93877551020408,1.75,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,4.0,1.0,5.0,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,5.0,0.0,2.0,0.0,20.0,0.693,0.0,0.0,0.0,0.4,0.0,0.0,0.0,21.963,6.0,26.3,80.0419979095459,3.2,5.33333333333333,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,3.0,2.0,4.0,2.0
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,12.0,0.0,6.0,0.0,54.0,-6.879,0.0,0.0,0.0,0.5,0.0,0.0,0.0,34.7782,13.0,124.83,182.066995620728,6.45333333333333,8.33333333333333,12.0,1.0,1.0,0.0,3.0,0.0,0.0,4.0,1.0,13.0,5.0,3.0,6.0,6.0
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,17.0,3.0,3.0,0.0,84.0,1.6035,0.0,0.0,0.0,0.0,0.0,0.0,15.0,57.6404,10.1730103806228,56.94,188.148996353149,3.7856,1.64571428571429,17.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,15.0,6.0,2.0,7.0,0.0
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,9.0,0.0,3.0,3.0,42.0,1.552,0.0,0.0,0.0,0.444444444444444,0.0,0.0,0.0,29.097,10.0,32.67,149.050995826721,4.0,5.53086419753086,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,4.0,3.0,5.0,4.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,10.0,0.0,5.0,0.0,44.0,-1.0504,0.0,1.0,0.0,0.4,0.0,0.0,0.0,38.6783,11.0,75.96,148.076996803284,5.625,7.90123456790123,10.0,1.0,0.0,0.0,1.0,0.0,0.0,2.0,1.0,11.0,6.0,4.0,7.0,4.0
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,21.0,1.0,6.0,3.0,98.0,1.5092,0.0,1.0,0.0,0.428571428571429,0.0,1.0,5.0,70.3366,19.047619047619,113.04,289.155993461609,9.20918367346939,9.58579881656805,21.0,5.0,2.0,0.0,0.0,0.0,0.0,5.0,1.0,21.0,13.0,5.0,14.0,9.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,0.0,1.0,3.0,48.0,3.3524,0.0,0.0,0.0,0.0,0.0,0.0,6.0,43.1368,8.1,20.23,194.423995018005,2.93877551020408,1.75,10.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,10.0,4.0,1.0,5.0,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,5.0,1.0,2.0,0.0,22.0,-0.0667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.576,3.2,26.3,68.0309982299805,1.0,0.444444444444444,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,2.0,3.0,0.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,17.0,2.0,1.0,0.0,84.0,2.4371,0.0,0.0,0.0,0.0,0.0,0.0,15.0,60.7471,10.1730103806228,55.43,186.152996063232,3.7856,1.64571428571429,17.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,15.0,6.0,1.0,7.0,0.0
-InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,21.0,2.0,5.0,0.0,106.0,1.327,0.0,2.0,0.0,0.0476190476190476,0.0,0.0,6.0,66.6002,13.9591836734694,77.54,242.172994613647,5.080078125,2.49215792320173,21.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,19.0,9.0,5.0,10.0,1.0
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,29.0,0.0,5.0,0.0,154.0,1.5576,0.0,3.0,0.0,0.0689655172413793,0.0,6.0,0.0,95.0484,19.3222354340071,94.83,332.225991249084,6.25,2.48601989116157,29.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,26.0,11.0,5.0,12.0,2.0
-InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,21.0,2.0,4.0,0.0,102.0,3.182,0.0,1.0,0.0,0.0952380952380952,0.0,0.0,11.0,68.9229,13.9591836734694,118.68,266.216996192932,5.78,2.88,21.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,19.0,9.0,5.0,10.0,2.0
-InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,27.0,3.0,5.0,0.0,130.0,3.6913,0.0,0.0,0.0,0.111111111111111,0.0,0.0,16.0,91.5052,17.4156378600823,112.31,328.267994880676,7.70914127423823,3.75887573964497,27.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,24.0,10.0,6.0,11.0,3.0
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,4.0,0.0,2.0,0.0,16.0,-3.0218,0.0,0.0,0.0,0.25,0.0,0.0,0.0,15.5826,5.0,67.77,70.0269985198975,2.25,4.0,4.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,5.0,2.0,1.0,3.0,1.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,10.0,1.0,2.0,0.0,48.0,1.1599,0.0,0.0,0.0,0.1,0.0,0.0,5.0,36.767,8.1,63.64,134.073997497559,2.93877551020408,1.55017301038062,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,10.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,25.0,0.0,0.0,11.0,164.0,5.8616,0.0,0.0,0.0,0.0,0.0,0.0,0.0,92.452,13.44,0.0,510.092987060547,2.22222222222222,0.473372781065089,25.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,21.0,5.0,0.0,6.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,4.0,0.0,3.0,0.0,16.0,0.2294,0.0,0.0,0.0,0.25,0.0,0.0,0.0,19.482,5.0,32.67,68.0349988937378,2.25,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,3.0,3.0,1.0
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,10.0,0.0,4.0,0.0,50.0,0.7793,0.0,0.0,0.0,0.3,0.0,0.0,0.0,48.6675,11.0,36.6,161.059998512268,3.6,1.97530864197531,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,3.0,4.0,4.0,3.0
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,13.0,1.0,6.0,0.0,60.0,0.0689000000000001,0.0,0.0,0.0,0.230769230769231,0.0,0.0,5.0,45.3086,11.0769230769231,99.73,172.106997489929,5.0242214532872,3.32409972299169,13.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,13.0,6.0,6.0,7.0,3.0
-InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,48.0,0.0,7.0,2.0,240.0,5.41540000000001,0.0,2.0,0.0,0.270833333333333,0.0,6.0,6.0,171.9546,35.3107638888889,104.14,601.291984558105,14.6319444444444,6.95155709342561,48.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,44.0,23.0,7.0,24.0,13.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0,0.0,2.0,4.0,68.0,4.04356,0.0,0.0,0.0,0.0,0.0,0.0,6.0,55.912,12.0714285714286,47.58,265.913993835449,4.68,2.02040816326531,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,5.0,2.0,6.0,0.0
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,10.0,0.0,5.0,0.0,44.0,-0.2686,0.0,2.0,0.0,0.5,0.0,0.0,0.0,40.7296,11.0,73.13,148.076996803284,5.625,6.4,10.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,11.0,5.0,5.0,6.0,5.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,17.0,0.0,0.0,0.0,84.0,3.3698,0.0,0.0,0.0,0.0588235294117647,0.0,0.0,11.0,60.178,10.1730103806228,45.82,190.136995315552,3.7856,1.55555555555556,17.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,15.0,5.0,2.0,6.0,1.0
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,11.0,0.0,6.0,1.0,46.0,0.1149,0.0,2.0,0.0,0.545454545454545,0.0,0.0,0.0,45.2376,12.0,85.49,185.525996208191,7.63888888888889,5.32544378698225,11.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,12.0,7.0,6.0,8.0,6.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.0,0.0,3.0,0.0,20.0,0.5157,0.0,1.0,0.0,0.4,0.0,0.0,0.0,21.9815,6.0,53.31,82.0379981994629,3.2,5.33333333333333,5.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,6.0,3.0,3.0,4.0,2.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,5.0,1.0,1.0,0.0,22.0,0.7952,0.0,0.0,0.0,0.2,0.0,1.0,0.0,20.031,3.2,12.53,64.0429983139038,1.0,0.326530612244898,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,1.0,3.0,1.0
-InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,27.0,1.0,4.0,2.0,128.0,4.3926,0.0,0.0,0.0,0.185185185185185,0.0,2.0,12.0,96.5842,19.7530864197531,63.68,363.114991188049,9.27392257121987,5.04166666666667,27.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,25.0,11.0,4.0,12.0,5.0
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,10.0,0.0,4.0,0.0,44.0,1.8856,0.0,0.0,0.0,0.2,0.0,0.0,6.0,37.3062,8.1,61.69,132.077997207642,4.0,2.28571428571429,10.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,10.0,6.0,4.0,7.0,2.0
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,8.0,1.0,4.0,0.0,34.0,0.4091,0.0,0.0,0.0,0.125,0.0,0.0,0.0,25.3732,6.125,41.9,108.055997848511,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,4.0,5.0,1.0
-InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,25.0,0.0,0.0,0.0,126.0,5.5532,0.0,0.0,0.0,0.0,0.0,0.0,21.0,91.105,13.44,0.0,252.230993270874,5.0,1.92627824019025,25.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,21.0,9.0,0.0,10.0,0.0
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,12.0,0.0,5.0,0.0,54.0,2.2021,0.0,0.0,0.0,0.25,0.0,0.0,6.0,46.095,10.0833333333333,62.1,158.095996856689,4.88888888888889,2.77777777777778,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,7.0,5.0,8.0,3.0
-InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,20.0,3.0,5.0,0.0,102.0,-1.0058,0.0,0.0,0.0,0.15,0.0,0.0,0.0,53.1826,10.88,43.17,218.150995254517,3.74609781477627,1.41964689904934,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,6.0,5.0,7.0,3.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,9.0,0.0,2.0,0.0,38.0,1.7617,0.0,0.0,0.0,0.555555555555556,0.0,3.0,0.0,40.611,10.0,26.3,128.085996627808,5.76,7.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,6.0,2.0,7.0,5.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,21.0,2.0,5.0,3.0,104.0,3.9848,0.0,1.0,0.0,0.19047619047619,0.0,0.0,10.0,64.4168,16.3718820861678,132.68,303.17699432373,6.40582726326743,4.25,21.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,20.0,10.0,5.0,11.0,4.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,17.0,1.0,4.0,3.0,86.0,2.8514,0.0,0.0,0.0,0.117647058823529,0.0,0.0,0.0,62.8682,12.4567474048443,62.68,292.5299949646,4.3491124260355,2.48828125,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,6.0,4.0,7.0,2.0
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,2.0,0.0,1.0,0.0,6.0,-0.00140000000000001,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.7598,3.0,20.23,40.0209989547729,2.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,1.0,1.0,2.0,0.0
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,27.0,3.0,6.0,0.0,134.0,0.2374,0.0,2.0,0.0,0.037037037037037,0.0,0.0,0.0,87.1925,19.7530864197531,97.5,326.198991775513,7.935,3.70408163265306,27.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,25.0,8.0,6.0,9.0,1.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,15.0,0.0,2.0,0.0,70.0,2.518,0.0,0.0,0.0,0.0666666666666667,0.0,0.0,12.0,60.7028,10.5155555555556,52.04,172.14599609375,4.68,2.75,15.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,8.0,2.0,9.0,1.0
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,63.0,0.0,22.0,0.0,326.0,5.1616,0.0,0.0,8.0,0.142857142857143,0.0,0.0,24.0,199.1444,47.4784580498866,437.74,852.645988464355,17.8752,10.52734375,63.0,6.0,0.0,2.0,4.0,0.0,0.0,8.0,1.0,58.0,26.0,18.0,27.0,9.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,24.0,0.0,3.0,0.0,114.0,3.7987,0.0,0.0,0.0,0.0833333333333333,0.0,0.0,12.0,93.7375,16.84375,75.89,270.22999382019,7.71349862258953,4.30839002267574,24.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,22.0,9.0,3.0,10.0,2.0
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,7.0,0.0,2.0,0.0,30.0,1.3906,0.0,0.0,0.0,0.0,0.0,2.0,0.0,27.6895,5.14285714285714,32.59,90.0609979629517,2.34375,1.18518518518519,7.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,7.0,3.0,2.0,4.0,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,0.0,3.0,0.0,74.0,2.6433,0.0,0.0,0.0,0.125,0.0,0.0,12.0,61.7828,11.484375,61.27,188.144995689392,5.36507936507936,3.5,16.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,9.0,3.0,10.0,2.0
-InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,18.0,1.0,3.0,0.0,88.0,3.1768,0.0,0.0,0.0,0.0555555555555556,0.0,0.0,15.0,64.6844,11.1111111111111,48.39,202.147994995117,4.3491124260355,1.86121256391527,18.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,7.0,2.0,8.0,1.0
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,16.0,0.0,2.0,0.0,72.0,3.5061,0.0,0.0,0.0,0.1875,0.0,0.0,12.0,60.818,11.484375,32.67,188.144995689392,5.915,2.98224852071006,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,7.0,3.0,8.0,3.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,13.0,0.0,2.0,0.0,62.0,2.0042,0.0,0.0,0.0,0.0,0.0,0.0,11.0,52.7728,8.59171597633136,52.04,148.123996734619,3.39506172839506,1.5625,13.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,4.0,2.0,5.0,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,5.0,0.0,2.0,0.0,20.0,1.2465,0.0,0.0,0.0,0.2,0.0,1.0,0.0,25.1865,6.0,32.59,78.0499982833862,3.2,3.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,3.0,2.0,4.0,1.0
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,21.0,0.0,3.0,0.0,100.0,3.0496,0.0,0.0,0.0,0.19047619047619,0.0,0.0,12.0,84.9705,16.3718820861678,23.55,248.199994087219,7.31985731272295,4.25,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,11.0,3.0,12.0,4.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,2.0,0.0,1.0,0.0,6.0,0.2052,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.738,3.0,17.07,40.0209989547729,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,1.0,2.0,0.0
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,4.0,0.0,0.0,3.0,20.0,2.1072,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.219,5.0,0.0,113.925996780396,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,11.0,0.0,4.0,0.0,44.0,1.5424,0.0,1.0,0.0,0.727272727272727,0.0,2.0,0.0,48.5958,12.0,52.9,156.099996566772,9.09090909090909,7.43801652892562,11.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,12.0,8.0,4.0,9.0,8.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,16.0,0.0,4.0,0.0,72.0,1.0488,0.0,0.0,0.0,0.375,0.0,0.0,6.0,64.9436,14.0625,53.16,202.151995658875,7.35,5.26446280991736,16.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,16.0,10.0,4.0,11.0,6.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.0,0.0,1.0,0.0,40.0,1.7526,0.0,0.0,0.0,0.111111111111111,0.0,0.0,6.0,40.769,7.11111111111111,3.24,110.094997406006,3.2396694214876,2.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,1.0,5.0,1.0
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,18.0,2.0,4.0,0.0,88.0,2.5478,0.0,0.0,0.0,0.0555555555555556,0.0,0.0,15.0,58.808,11.1111111111111,52.58,208.127994537354,4.3491124260355,1.86121256391527,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,6.0,2.0,7.0,1.0
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,8.0,0.0,5.0,0.0,34.0,0.6486,0.0,1.0,0.0,0.5,0.0,0.0,0.0,33.0535,9.0,76.75,122.062997817993,4.83950617283951,3.55555555555556,8.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,9.0,4.0,5.0,5.0,4.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,9.0,0.0,5.0,0.0,38.0,1.1462,0.0,0.0,0.0,0.555555555555556,0.0,0.0,0.0,35.197,10.0,58.97,136.065997123718,5.76,3.70247933884298,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,5.0,6.0,5.0
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,19.0,2.0,5.0,0.0,90.0,3.6422,0.0,0.0,0.0,0.210526315789474,0.0,0.0,10.0,71.0437,14.409972299169,124.48,256.201996803284,6.43786982248521,3.99583766909469,19.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,18.0,10.0,5.0,11.0,4.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,30.0,1.0,7.0,1.0,146.0,1.8128,0.0,1.0,0.0,0.166666666666667,0.0,0.0,12.0,100.4916,22.68,119.25,385.673990249634,9.87128177393186,5.3890306122449,30.0,2.0,0.0,1.0,1.0,0.0,0.0,3.0,1.0,28.0,13.0,6.0,14.0,5.0
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,8.0,0.0,5.0,0.0,34.0,-1.0472,0.0,2.0,0.0,0.5,0.0,0.0,0.0,31.5176,9.0,73.13,124.054997444153,4.83950617283951,4.5,8.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,9.0,5.0,5.0,6.0,4.0
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,18.0,2.0,4.0,0.0,90.0,1.2375,0.0,0.0,0.0,0.0,0.0,0.0,15.0,60.9574,11.1111111111111,70.35,202.155996322632,4.03292181069959,1.76454293628809,18.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,16.0,6.0,3.0,7.0,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,8.0,0.0,2.0,2.0,36.0,0.7472,0.0,2.0,0.0,0.5,0.0,0.0,0.0,44.1926,9.0,40.46,251.860996246338,3.92,2.0,8.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,9.0,3.0,2.0,4.0,4.0
-InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,27.0,2.0,6.0,0.0,128.0,2.5807,0.0,2.0,0.0,0.259259259259259,0.0,0.0,16.0,98.0576,19.7530864197531,143.54,344.266994476318,9.27392257121987,4.6464,27.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,25.0,10.0,7.0,11.0,7.0
-InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,15.0,2.0,4.0,0.0,72.0,1.1736,0.0,0.0,0.0,0.133333333333333,0.0,0.0,10.0,43.2324,10.5155555555556,124.63,192.089996337891,4.24489795918367,2.34319526627219,15.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,14.0,7.0,4.0,8.0,2.0
-InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,17.0,2.0,5.0,0.0,80.0,0.648,0.0,1.0,0.0,0.176470588235294,0.0,0.0,5.0,51.7322,12.4567474048443,107.15,216.111995697021,5.55765595463138,3.25,17.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,16.0,8.0,6.0,9.0,3.0
-InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,30.0,2.0,7.0,0.0,146.0,1.5084,0.0,0.0,0.0,0.1,0.0,1.0,0.0,102.4009,25.2622222222222,100.41,378.230990409851,11.0394808004327,6.49108367626886,30.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,29.0,10.0,7.0,11.0,3.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,3.0,0.0,1.0,0.0,10.0,0.69598,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.81,4.0,23.79,50.0399990081787,3.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,2.0,1.0,3.0,0.0
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,4.0,0.0,0.0,1.0,16.0,1.9249,0.0,0.0,0.0,0.25,0.0,0.0,0.0,25.19,5.0,0.0,83.496997833252,2.25,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,15.0,2.0,3.0,0.0,72.0,2.2471,0.0,0.0,0.0,0.133333333333333,0.0,0.0,10.0,51.0484,10.5155555555556,126.84,206.161997795105,4.24489795918367,2.34319526627219,15.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,14.0,7.0,3.0,8.0,2.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,9.0,0.0,2.0,0.0,40.0,1.2774,0.0,0.0,0.0,0.111111111111111,0.0,0.0,6.0,37.4064,7.11111111111111,35.25,114.082997322083,3.2396694214876,1.70414201183432,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,2.0,5.0,1.0
-InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,21.0,1.0,12.0,0.0,96.0,-4.0104,0.0,6.0,0.0,0.428571428571429,0.0,0.0,6.0,69.7788,19.047619047619,169.77,288.134994506836,9.9039780521262,5.0,21.0,6.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,21.0,7.0,12.0,8.0,9.0
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,21.0,0.0,5.0,0.0,98.0,3.1476,0.0,1.0,0.0,0.142857142857143,0.0,0.0,6.0,80.8015,16.3718820861678,74.05,254.183994293213,7.85204081632653,5.37890625,21.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,20.0,11.0,5.0,12.0,3.0
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,15.0,0.0,3.0,0.0,60.0,4.5205,0.0,0.0,0.0,0.8,0.0,10.0,0.0,70.269,16.0,32.67,200.155995368958,13.0666666666667,13.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,13.0,3.0,14.0,12.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,3.0,0.0,0.0,2.0,10.0,1.464,0.0,0.0,0.0,0.333333333333333,0.0,0.0,0.0,21.44,4.0,0.0,94.9279975891113,3.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,19.0,1.0,5.0,0.0,96.0,1.721,0.0,2.0,0.0,0.0,0.0,1.0,0.0,62.7916,14.409972299169,83.83,236.137993812561,5.17479191438763,2.28435455086258,19.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,18.0,7.0,5.0,8.0,0.0
-InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,21.0,0.0,5.0,0.0,106.0,1.5788,0.0,0.0,0.0,0.0,0.0,0.0,12.0,64.7434,13.9591836734694,94.83,248.148993492126,5.080078125,2.08601177003169,21.0,3.0,0.0,3.0,0.0,0.0,0.0,3.0,1.0,19.0,7.0,5.0,8.0,0.0
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,17.0,2.0,3.0,0.0,84.0,1.5341,0.0,0.0,0.0,0.0,0.0,0.0,15.0,58.4254,10.1730103806228,57.46,188.148996353149,3.7856,1.55555555555556,17.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,15.0,6.0,2.0,7.0,0.0
-InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,22.0,1.0,3.0,0.0,100.0,1.2413,0.0,0.0,0.0,0.318181818181818,0.0,0.0,12.0,88.0927,17.3553719008264,29.8,262.206994056702,9.20918367346939,5.9504132231405,22.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,21.0,10.0,3.0,11.0,7.0
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,17.0,0.0,0.0,4.0,82.0,5.9672,0.0,0.0,0.0,0.0588235294117647,0.0,0.0,12.0,71.918,12.4567474048443,0.0,285.943992614746,5.10416666666667,2.83111111111111,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,8.0,0.0,9.0,1.0
-InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,27.0,3.0,6.0,0.0,134.0,0.317300000000001,0.0,2.0,0.0,0.037037037037037,0.0,1.0,0.0,87.2165,19.7530864197531,97.5,326.198991775513,7.935,3.70408163265306,27.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,25.0,8.0,6.0,9.0,1.0
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,8.0,1.0,3.0,0.0,34.0,0.8676,0.0,0.0,0.0,0.125,0.0,0.0,0.0,28.9052,6.125,32.67,104.067997932434,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,22.0,0.0,3.0,1.0,106.0,4.3374,0.0,0.0,0.0,0.227272727272727,0.0,0.0,12.0,83.611,17.3553719008264,35.53,287.636992454529,7.51300728407908,4.73338203067933,22.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,21.0,12.0,3.0,13.0,5.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,10.0,1.0,4.0,0.0,44.0,-0.3149,0.0,0.0,0.0,0.2,0.0,0.0,6.0,35.8906,8.1,68.01,130.085997581482,4.0,2.28571428571429,10.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,10.0,5.0,4.0,6.0,2.0
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,54.0,0.0,8.0,0.0,264.0,8.3504,0.0,0.0,4.0,0.222222222222222,0.0,0.0,24.0,196.6482,41.1694101508916,140.65,670.577987670898,18.5562130177515,11.2753019575177,54.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,1.0,50.0,21.0,6.0,22.0,12.0
-InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,28.0,3.0,7.0,0.0,142.0,0.136600000000001,0.0,2.0,0.0,0.0357142857142857,0.0,1.0,0.0,89.6208,20.7270408163265,122.49,342.197991371155,7.78799351000541,3.68,28.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,26.0,8.0,7.0,9.0,1.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,38.0,0.0,12.0,0.0,196.0,4.2066,0.0,0.0,6.0,0.131578947368421,0.0,0.0,17.0,118.6129,28.0193905817175,238.2,524.424993515015,10.285,6.02770083102493,38.0,1.0,0.0,0.0,3.0,0.0,0.0,4.0,1.0,35.0,13.0,9.0,14.0,5.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,10.0,1.0,1.0,0.0,46.0,1.7579,0.0,0.0,0.0,0.1,0.0,0.0,6.0,35.135,5.76,12.53,112.086997032166,2.31952662721893,0.996539792387543,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,1.0,5.0,1.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,14.0,1.0,3.0,1.0,64.0,0.6209,0.0,0.0,0.0,0.142857142857143,0.0,0.0,6.0,54.7514,12.0714285714286,69.19,201.575996398926,5.77777777777778,4.38781163434903,14.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,14.0,7.0,3.0,8.0,2.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,11.0,0.0,4.0,2.0,50.0,-0.7802,0.0,4.0,0.0,0.454545454545455,0.0,0.0,0.0,51.6152,12.0,80.92,295.869995117188,5.61224489795918,3.515625,11.0,4.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,12.0,6.0,4.0,7.0,5.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,9.0,0.0,2.0,0.0,40.0,1.4008,0.0,0.0,0.0,0.111111111111111,0.0,0.0,6.0,34.6588,7.11111111111111,29.46,116.074996948242,3.2396694214876,2.0,9.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,9.0,5.0,2.0,6.0,1.0
-InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,21.0,0.0,3.0,1.0,100.0,3.7262,0.0,1.0,0.0,0.19047619047619,0.0,0.0,12.0,78.9475,16.3718820861678,53.31,273.633993148804,7.31985731272295,3.81440443213296,21.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,20.0,8.0,3.0,9.0,4.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,4.0,0.0,0.0,1.0,16.0,2.1489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.284,5.0,0.0,83.496997833252,2.25,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,10.0,0.0,3.0,0.0,40.0,2.57,0.0,0.0,0.0,0.7,0.0,4.0,0.0,47.184,11.0,32.67,140.10099697113,8.1,6.4,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,7.0,3.0,8.0,7.0
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,6.0,0.0,3.0,0.0,22.0,-1.0124,0.0,2.0,0.0,0.666666666666667,0.0,0.0,0.0,24.9906,7.0,49.69,96.040997505188,6.0,6.0,6.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,7.0,5.0,3.0,6.0,4.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,0.0,3.0,0.0,50.0,2.0001,0.0,1.0,0.0,0.0909090909090909,0.0,0.0,6.0,43.5046,9.09090909090909,52.82,142.09299659729,4.13265306122449,3.26530612244898,11.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0,11.0,6.0,3.0,7.0,1.0
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,12.0,0.0,6.0,1.0,54.0,0.8494,0.0,2.0,0.0,0.416666666666667,0.0,0.0,0.0,49.5606,13.0,85.49,197.536995887756,6.45333333333333,5.33333333333333,12.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,13.0,6.0,6.0,7.0,5.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,13.0,0.0,3.0,0.0,58.0,2.6932,0.0,1.0,0.0,0.230769230769231,0.0,0.0,6.0,53.0088,11.0769230769231,41.82,166.114995956421,5.671875,4.1522491349481,13.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,13.0,8.0,3.0,9.0,3.0
-InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,22.0,1.0,5.0,1.0,110.0,2.3888,0.0,0.0,2.0,0.136363636363636,0.0,3.0,6.0,75.9972,17.3553719008264,85.89,313.67699432373,6.62993572084481,3.85484830458061,22.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,21.0,8.0,4.0,9.0,3.0
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,13.0,0.0,2.0,0.0,52.0,0.489099999999999,0.0,0.0,0.0,0.769230769230769,0.0,7.0,0.0,57.1356,14.0,67.77,178.125995635986,11.0769230769231,13.0909090909091,13.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,14.0,11.0,1.0,12.0,10.0
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,18.0,0.0,3.0,0.0,82.0,4.168,0.0,0.0,0.0,0.166666666666667,0.0,0.0,12.0,71.387,13.4320987654321,27.96,210.174995422363,6.80529300567108,4.30178326474623,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,10.0,3.0,11.0,3.0
-InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,15.0,2.0,5.0,0.0,72.0,1.4666,0.0,0.0,0.0,0.133333333333333,0.0,0.0,10.0,42.4868,10.5155555555556,118.11,194.08199596405,4.24489795918367,2.34319526627219,15.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,14.0,7.0,5.0,8.0,2.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,8.0,0.0,2.0,0.0,36.0,0.851,0.0,0.0,0.0,0.0,0.0,0.0,6.0,35.2668,6.125,52.04,100.079998016357,2.52,1.48760330578512,8.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,3.0,2.0,4.0,0.0
-InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,27.0,0.0,2.0,0.0,128.0,3.2375,0.0,0.0,0.0,0.333333333333333,0.0,1.0,12.0,108.5327,22.2908093278464,30.74,322.257991790771,10.518626734843,5.51770095793419,27.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,26.0,7.0,2.0,8.0,9.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,9.0,0.0,5.0,0.0,40.0,1.1186,0.0,1.0,0.0,0.444444444444444,0.0,2.0,0.0,37.6945,10.0,76.75,134.073997497559,4.7603305785124,4.48,9.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,10.0,4.0,5.0,5.0,4.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,1.0,2.0,0.0,30.0,1.0921,0.0,0.0,0.0,0.142857142857143,0.0,0.0,5.0,24.0955,5.14285714285714,30.21,92.0529975891113,2.34375,1.18518518518519,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,1.0,4.0,1.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,19.0,0.0,3.0,2.0,86.0,-0.1265,0.0,0.0,0.0,0.421052631578947,0.0,0.0,6.0,78.3026,17.0526315789474,71.01,287.06099319458,9.03125,5.87755102040816,19.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,19.0,10.0,2.0,11.0,8.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,10.0,0.0,1.0,0.0,50.0,2.3218,0.0,0.0,0.0,0.0,0.0,3.0,0.0,41.779,8.1,17.07,124.097996711731,2.56,2.28571428571429,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,3.0,1.0,4.0,0.0
-InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,32.0,0.0,9.0,0.0,164.0,5.8558,0.0,0.0,4.0,0.125,0.0,0.0,17.0,106.4566,24.638671875,176.11,432.34999370575,9.0944,5.50676378772112,32.0,1.0,0.0,1.0,2.0,0.0,0.0,3.0,1.0,30.0,12.0,7.0,13.0,4.0
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,20.0,0.0,4.0,6.0,112.0,0.5641,0.0,0.0,0.0,0.1,0.0,0.0,0.0,68.704,15.39,80.26,384.812990188599,4.01388888888889,1.36979785969084,20.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,1.0,19.0,5.0,2.0,6.0,2.0
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,11.0,0.0,5.0,0.0,46.0,2.0429,0.0,1.0,0.0,0.636363636363636,0.0,4.0,0.0,46.9985,12.0,76.75,158.095996856689,7.63888888888889,6.25,11.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,12.0,7.0,5.0,8.0,7.0
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,14.0,0.0,7.0,0.0,62.0,-2.3458,0.0,1.0,0.0,0.5,0.0,0.0,0.0,52.2264,15.0,133.03,204.100996017456,8.18685121107266,6.9757785467128,14.0,2.0,1.0,0.0,1.0,0.0,0.0,2.0,1.0,15.0,9.0,6.0,10.0,7.0
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,16.0,1.0,3.0,0.0,80.0,3.4349,0.0,0.0,0.0,0.0625,0.0,0.0,6.0,59.2462,11.484375,32.67,188.144995689392,4.10763888888889,1.96875,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,5.0,3.0,6.0,1.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,12.0,0.0,1.0,0.0,56.0,2.422,0.0,0.0,0.0,0.0,0.0,0.0,11.0,48.3604,7.63888888888889,26.02,134.116996765137,3.1640625,1.6,12.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,5.0,1.0,6.0,0.0
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,19.0,3.0,3.0,0.0,92.0,3.0257,0.0,0.0,0.0,0.105263157894737,0.0,0.0,15.0,61.716,12.0554016620499,76.26,222.138995170593,4.93827160493827,2.29072315558802,19.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,17.0,8.0,3.0,9.0,2.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,48.0,0.0,3.0,2.0,236.0,10.4663,0.0,0.0,0.0,0.291666666666667,0.0,20.0,6.0,186.725,35.3107638888889,29.54,585.339984893799,15.48,7.84765625,48.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,44.0,24.0,3.0,25.0,14.0
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,17.0,0.0,10.0,0.0,78.0,-2.8439,0.0,5.0,0.0,0.470588235294118,0.0,0.0,0.0,58.58,18.0,163.25,250.101994514465,8.99173553719008,5.68047337278106,17.0,5.0,1.0,0.0,0.0,0.0,0.0,5.0,1.0,18.0,9.0,10.0,10.0,8.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,25.0,1.0,5.0,0.0,110.0,3.7177,0.0,0.0,0.0,0.52,0.0,3.0,6.0,92.762,20.3136,46.15,308.203991889954,12.3688888888889,7.42439737034332,25.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,24.0,15.0,5.0,16.0,13.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,7.0,1.0,3.0,0.0,30.0,0.7015,0.0,0.0,0.0,0.142857142857143,0.0,0.0,0.0,24.3822,5.14285714285714,32.67,92.0569982528687,2.34375,1.18518518518519,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,3.0,4.0,1.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,8.0,1.0,4.0,0.0,34.0,0.6331,0.0,0.0,0.0,0.125,0.0,0.0,0.0,25.4672,6.125,41.9,108.055997848511,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,4.0,5.0,1.0
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,15.0,1.0,3.0,0.0,62.0,3.8223,0.0,0.0,0.0,0.0666666666666667,0.0,8.0,0.0,61.3182,13.0666666666667,32.67,188.144995689392,9.2421875,6.9757785467128,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,7.0,3.0,8.0,1.0
-InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,24.0,2.0,7.0,2.0,116.0,0.735799999999999,0.0,1.0,0.0,0.208333333333333,0.0,0.0,16.0,70.2988,16.84375,81.65,294.179993629456,7.26643598615917,4.11032990805841,24.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,22.0,8.0,5.0,9.0,5.0
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,14.0,1.0,5.0,0.0,64.0,1.1273,0.0,1.0,0.0,0.285714285714286,0.0,0.0,5.0,48.6152,12.0714285714286,127.43,192.089996337891,5.77777777777778,4.38781163434903,14.0,3.0,1.0,0.0,0.0,0.0,1.0,3.0,1.0,14.0,8.0,6.0,9.0,4.0
-InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,19.0,1.0,5.0,0.0,90.0,1.7786,0.0,0.0,0.0,0.157894736842105,0.0,0.0,6.0,64.4639,14.409972299169,52.98,230.161994934082,6.43786982248521,3.32179930795848,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,9.0,5.0,10.0,3.0
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,23.0,2.0,8.0,0.0,110.0,2.7788,0.0,2.0,0.0,0.173913043478261,0.0,0.0,11.0,77.1466,18.3402646502836,162.81,296.157994270325,8.203125,5.55149744338934,23.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,22.0,9.0,9.0,10.0,4.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,17.0,0.0,2.0,2.0,82.0,3.8248,0.0,0.0,0.0,0.0588235294117647,0.0,0.0,12.0,70.7228,12.4567474048443,52.04,243.05199432373,5.10416666666667,2.83111111111111,17.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,8.0,2.0,9.0,1.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,10.0,0.0,0.0,0.0,46.0,2.4264,0.0,0.0,0.0,0.1,0.0,0.0,6.0,40.001,8.1,45.82,130.081996917725,3.40828402366864,2.28571428571429,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,10.0,5.0,2.0,6.0,1.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,26.0,0.0,0.0,12.0,172.0,6.223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.546,14.3520710059172,0.0,545.545986175537,2.33333333333333,0.478710002519526,26.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,22.0,5.0,0.0,6.0,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,18.0,2.0,5.0,0.0,88.0,0.0883,0.0,0.0,0.0,0.111111111111111,0.0,0.0,11.0,61.431,13.4320987654321,75.02,220.142994880676,5.32544378698225,2.56,18.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,17.0,7.0,3.0,8.0,2.0
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,16.0,2.0,5.0,0.0,76.0,2.1201,0.0,0.0,0.0,0.1875,0.0,0.0,10.0,56.4481,11.484375,138.14,220.168997764587,4.88842975206612,2.57142857142857,16.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,15.0,8.0,5.0,9.0,3.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,6.0,0.0,2.0,0.0,24.0,0.7355,0.0,0.0,0.0,0.5,0.0,0.0,0.0,26.83,7.0,26.3,92.0529975891113,4.16666666666667,3.84,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,4.0,2.0,5.0,3.0
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,7.0,0.0,0.0,2.0,28.0,-0.0213,0.0,0.0,0.0,0.571428571428571,0.0,0.0,0.0,40.1947,8.0,4.44,144.96799659729,5.14285714285714,5.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,8.0,5.0,0.0,6.0,4.0
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,8.0,0.0,5.0,0.0,32.0,-1.0456,0.0,2.0,0.0,0.625,0.0,0.0,0.0,31.5396,9.0,73.13,124.054997444153,6.125,4.5,8.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,9.0,5.0,5.0,6.0,5.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,49.0,0.0,15.0,0.0,226.0,-3.49139999999999,0.0,3.0,0.0,0.63265306122449,0.0,9.0,0.0,170.6585,50.0,301.45,662.365983009338,27.5625,24.1229672532858,49.0,4.0,0.0,0.0,4.0,0.0,0.0,7.0,1.0,50.0,20.0,11.0,21.0,31.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,10.0,0.0,5.0,0.0,42.0,-0.491,0.0,2.0,0.0,0.6,0.0,0.0,0.0,40.6576,11.0,73.13,148.076996803284,6.69421487603306,5.28925619834711,10.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,11.0,6.0,5.0,7.0,6.0
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,27.0,0.0,3.0,0.0,140.0,4.45,0.0,0.0,0.0,0.0740740740740741,0.0,9.0,0.0,92.264,17.4156378600823,43.37,300.2279920578,6.02055164954029,2.64412070759625,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,24.0,11.0,3.0,12.0,2.0
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,20.0,1.0,2.0,4.0,100.0,6.1982,0.0,0.0,0.0,0.0,0.0,0.0,12.0,73.072,13.005,18.46,317.94199180603,4.83555555555556,2.4,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,8.0,2.0,9.0,0.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,21.0,0.0,3.0,2.0,106.0,3.5692,0.0,0.0,0.0,0.0,0.0,0.0,12.0,79.5614,13.9591836734694,60.16,373.966993331909,5.080078125,2.08601177003169,21.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,19.0,7.0,3.0,8.0,0.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,1.0,4.0,0.0,36.0,0.4709,0.0,0.0,0.0,0.0,0.0,0.0,6.0,30.9488,6.125,84.81,124.123999595642,2.52,1.8,8.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0,8.0,3.0,4.0,4.0,0.0
-InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,20.0,1.0,10.0,1.0,94.0,-2.0775,0.0,5.0,0.0,0.3,0.0,0.0,0.0,67.052,18.05,155.41,297.565993309021,8.44444444444444,4.49632653061224,20.0,5.0,1.0,0.0,0.0,0.0,0.0,5.0,1.0,20.0,10.0,10.0,11.0,6.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.0,0.0,1.0,0.0,22.0,1.3176,0.0,0.0,0.0,0.333333333333333,0.0,0.0,0.0,30.018,7.0,17.07,88.0649976730347,6.0,6.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,5.0,1.0,6.0,2.0
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,6.0,0.0,4.0,0.0,24.0,0.47078,0.0,0.0,0.0,0.333333333333333,0.0,0.0,0.0,23.788,7.0,56.46,94.0529985427856,4.16666666666667,2.66666666666667,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,4.0,4.0,2.0
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,5.0,0.0,3.0,0.0,20.0,0.6195,0.0,0.0,0.0,0.4,0.0,0.0,0.0,24.099,6.0,32.67,80.0459985733032,3.2,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,3.0,3.0,4.0,2.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,19.0,0.0,3.0,2.0,98.0,2.2551,0.0,0.0,0.0,0.210526315789474,0.0,0.0,6.0,68.6375,14.409972299169,49.36,275.045992851257,4.83555555555556,2.96296296296296,19.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,18.0,9.0,2.0,10.0,4.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,16.0,1.0,2.0,0.0,78.0,3.1682,0.0,0.0,0.0,0.0,0.0,0.0,15.0,58.1324,9.2421875,39.16,174.13799571991,3.53875236294896,1.546875,16.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,6.0,1.0,7.0,0.0
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,5.0,0.0,1.0,0.0,22.0,0.2629,0.0,0.0,0.0,0.2,0.0,0.0,0.0,22.849,6.0,49.06,84.0339984893799,2.22222222222222,3.0,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,2.0,3.0,3.0,1.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,21.0,0.0,4.0,1.0,98.0,4.4678,0.0,0.0,0.0,0.428571428571429,0.0,0.0,6.0,86.1335,19.047619047619,63.97,311.680994033813,9.20918367346939,7.705112960761,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,21.0,13.0,4.0,14.0,9.0
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,21.0,1.0,2.0,0.0,98.0,1.5062,0.0,0.0,0.0,0.285714285714286,0.0,0.0,12.0,82.8967,16.3718820861678,26.56,248.199994087219,7.85204081632653,4.49632653061224,21.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,20.0,8.0,2.0,9.0,6.0
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,11.0,0.0,6.0,0.0,48.0,0.4927,0.0,1.0,0.0,0.454545454545455,0.0,0.0,0.0,43.7868,12.0,82.33,162.083996772766,6.50887573964497,5.32544378698225,11.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,12.0,6.0,6.0,7.0,5.0
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,18.0,1.0,6.0,0.0,84.0,1.5889,0.0,1.0,0.0,0.222222222222222,0.0,0.0,11.0,60.1683,13.4320987654321,95.27,222.138995170593,6.25,3.72889417360285,18.0,3.0,0.0,1.0,0.0,0.0,0.0,3.0,1.0,17.0,8.0,4.0,9.0,4.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,3.0,0.0,0.0,2.0,10.0,1.3824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.482,4.0,0.0,94.9279975891113,3.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,51.0,0.0,7.0,0.0,248.0,8.2844,0.0,0.0,4.0,0.215686274509804,0.0,0.0,24.0,182.3212,38.2360630526721,137.41,632.548988342285,17.4798273597298,10.5217391304348,51.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,1.0,47.0,21.0,5.0,22.0,11.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,38.0,0.0,12.0,0.0,196.0,4.1754,0.0,0.0,6.0,0.131578947368421,0.0,0.0,17.0,119.2899,28.0193905817175,238.2,524.424993515015,10.285,6.02770083102493,38.0,1.0,0.0,0.0,3.0,0.0,0.0,4.0,1.0,35.0,13.0,9.0,14.0,5.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,1.0,4.0,2.0,64.0,1.8219,0.0,0.0,0.0,0.357142857142857,0.0,0.0,0.0,56.9714,12.0714285714286,51.38,245.968996047974,5.77777777777778,3.27272727272727,14.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,14.0,7.0,4.0,8.0,5.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,13.0,1.0,2.0,0.0,60.0,2.1438,0.0,0.0,0.0,0.153846153846154,0.0,0.0,6.0,46.466,8.59171597633136,18.46,152.107995986938,3.80622837370242,1.8595041322314,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,6.0,2.0,7.0,2.0
-InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,20.0,2.0,6.0,0.0,94.0,0.6506,0.0,1.0,0.0,0.25,0.0,0.0,5.0,61.4452,15.39,115.1,256.132994651794,7.1358024691358,3.98615916955017,20.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,19.0,11.0,7.0,12.0,5.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,8.0,0.0,1.0,0.0,36.0,1.5772,0.0,0.0,0.0,0.0,0.0,0.0,6.0,35.5914,6.125,26.02,98.0839977264404,2.52,1.48760330578512,8.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,3.0,1.0,4.0,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,8.0,1.0,4.0,0.0,36.0,-0.3277,0.0,1.0,0.0,0.125,0.0,0.0,0.0,25.772,6.125,52.9,108.055997848511,2.52,1.48760330578512,8.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,8.0,4.0,4.0,5.0,1.0
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,11.0,0.0,6.0,0.0,48.0,-1.2962,0.0,3.0,0.0,0.545454545454545,0.0,0.0,0.0,42.1414,12.0,93.36,164.075996398926,6.50887573964497,6.25,11.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,12.0,6.0,6.0,7.0,6.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,19.0,0.0,2.0,0.0,92.0,3.8657,0.0,1.0,0.0,0.0526315789473684,0.0,0.0,12.0,70.0818,12.0554016620499,32.59,210.170994758606,4.93827160493827,2.41975308641975,19.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,17.0,8.0,2.0,9.0,1.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,24.0,0.0,4.0,0.0,108.0,4.0005,0.0,0.0,0.0,0.375,0.0,2.0,12.0,87.194,19.3263888888889,52.6,292.204992294312,10.78,6.42804967129291,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,23.0,13.0,4.0,14.0,9.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,0.0,0.0,0.0,34.0,2.249,0.0,0.0,0.0,0.125,0.0,0.0,6.0,35.82,6.125,0.0,96.0879974365234,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,0.0,5.0,1.0
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,9.0,0.0,2.0,0.0,40.0,2.3929,0.0,0.0,0.0,0.111111111111111,0.0,0.0,6.0,36.634,7.11111111111111,29.43,114.082997322083,3.2396694214876,1.70414201183432,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,2.0,5.0,1.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,3.0,0.0,0.0,0.0,10.0,1.3584,0.0,0.0,0.0,0.333333333333333,0.0,0.0,0.0,20.394,4.0,0.0,48.0439987182617,3.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,28.0,0.0,3.0,0.0,144.0,4.0633,0.0,0.0,0.0,0.0714285714285714,0.0,9.0,0.0,95.423,18.3673469387755,43.37,312.238991737366,6.55785123966942,2.74934911242604,28.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,25.0,11.0,3.0,12.0,2.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,16.0,0.0,2.0,1.0,74.0,3.7145,0.0,0.0,0.0,0.125,0.0,0.0,12.0,62.3804,11.484375,35.25,209.5909948349,5.36507936507936,3.5,16.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,9.0,2.0,10.0,2.0
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,6.0,0.0,0.0,5.0,30.0,2.3524,0.0,0.0,0.0,0.166666666666667,0.0,0.0,0.0,21.549,7.0,0.0,151.921995162964,1.85185185185185,2.66666666666667,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,22.0,0.0,2.0,3.0,110.0,3.7586,0.0,0.0,0.0,0.136363636363636,0.0,0.0,12.0,69.3687,14.9173553719008,29.1,267.164992332458,5.65289256198347,3.12244897959184,22.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,20.0,9.0,2.0,10.0,3.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,3.0,0.0,0.0,0.0,12.0,0.4161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.086,4.0,45.82,58.015998840332,1.33333333333333,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,1.0,2.0,2.0,0.0
-InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,32.0,3.0,8.0,0.0,162.0,3.0236,0.0,0.0,0.0,0.09375,0.0,0.0,16.0,98.6928,19.93359375,96.59,368.211990356445,7.6018325697626,2.92590027700831,32.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,28.0,9.0,7.0,10.0,3.0
-InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,15.0,2.0,4.0,0.0,68.0,2.2279,0.0,0.0,0.0,0.133333333333333,0.0,1.0,6.0,51.1102,10.5155555555556,45.56,178.129996299744,5.18559556786704,2.5344,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,6.0,4.0,7.0,2.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,0.0,2.0,0.0,52.0,1.4058,0.0,0.0,0.0,0.0909090909090909,0.0,0.0,6.0,41.3412,9.09090909090909,92.07,148.076996803284,3.6,2.21453287197232,11.0,2.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,11.0,5.0,4.0,6.0,1.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,30.0,1.0,9.0,0.0,144.0,1.5463,0.0,0.0,2.0,0.2,0.0,0.0,12.0,100.5129,22.68,149.03,384.287993431091,10.3469387755102,6.49750096116878,30.0,2.0,0.0,0.0,1.0,0.0,0.0,3.0,1.0,28.0,15.0,8.0,16.0,6.0
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,11.0,0.0,3.0,0.0,48.0,2.2469,0.0,0.0,0.0,0.181818181818182,0.0,0.0,6.0,44.645,9.09090909090909,27.96,138.108997344971,4.79289940828402,3.78698224852071,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,6.0,3.0,7.0,2.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,24.0,1.0,7.0,0.0,120.0,1.988,0.0,0.0,0.0,0.0416666666666667,0.0,0.0,17.0,76.244,16.84375,131.36,292.157992362976,6.48148148148148,3.16534777176177,24.0,5.0,0.0,5.0,0.0,0.0,0.0,5.0,1.0,22.0,9.0,6.0,10.0,1.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,25.0,0.0,1.0,10.0,164.0,4.6182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,88.116,13.44,17.07,490.638987541199,2.22222222222222,0.45,25.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,21.0,5.0,1.0,6.0,0.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,25.0,0.0,3.0,0.0,120.0,3.8385,0.0,0.0,0.0,0.12,0.0,0.0,12.0,90.6437,17.8112,87.28,294.204993247986,7.92,4.15879017013232,25.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,23.0,10.0,5.0,11.0,3.0
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,18.0,0.0,3.0,0.0,86.0,2.2385,0.0,0.0,0.0,0.333333333333333,0.0,3.0,6.0,70.1195,16.0555555555556,49.36,228.161993980408,6.9632,5.26748971193416,18.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,18.0,9.0,2.0,10.0,6.0
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,19.0,0.0,3.0,0.0,94.0,2.0442,0.0,0.0,0.0,0.0,0.0,0.0,12.0,64.1614,12.0554016620499,60.16,214.158994674683,4.59183673469388,1.96,19.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,7.0,3.0,8.0,0.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,9.0,0.0,0.0,0.0,42.0,2.6118,0.0,0.0,0.0,0.0,0.0,0.0,6.0,40.653,7.11111111111111,0.0,108.098997116089,2.72222222222222,1.70414201183432,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,12.0,0.0,6.0,1.0,52.0,0.5034,0.0,2.0,0.0,0.5,0.0,0.0,0.0,49.8326,13.0,85.49,197.536995887756,7.40816326530612,6.12244897959184,12.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,13.0,7.0,6.0,8.0,6.0
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,25.0,1.0,6.0,0.0,130.0,1.3205,0.0,1.0,0.0,0.0,0.0,0.0,12.0,75.535,15.5232,110.38,288.169992446899,5.25,2.25921521997622,25.0,5.0,0.0,4.0,0.0,0.0,0.0,5.0,1.0,22.0,9.0,6.0,10.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,2.0,0.0,0.0,1.0,6.0,1.4012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.468,3.0,0.0,103.925998687744,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,17.0,0.0,6.0,0.0,78.0,2.5858,0.0,0.0,0.0,0.352941176470588,0.0,0.0,6.0,61.788,15.0588235294118,68.2,224.130994796753,7.43801652892562,5.0176,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,8.0,6.0,9.0,6.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,5.0,1.0,1.0,0.0,20.0,1.2796,0.0,0.0,0.0,0.0,0.0,0.0,5.0,18.708,3.2,13.14,64.0429983139038,1.44,0.64,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,21.0,2.0,6.0,0.0,104.0,0.113599999999999,0.0,0.0,0.0,0.0952380952380952,0.0,0.0,11.0,65.022,13.9591836734694,80.59,250.144993782043,5.41311134235172,2.3801652892562,21.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,19.0,7.0,4.0,8.0,2.0
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,17.0,1.0,4.0,0.0,78.0,2.4918,0.0,0.0,0.0,0.117647058823529,0.0,0.0,12.0,61.6778,12.4567474048443,90.38,202.155996322632,6.07438016528926,3.76923076923077,17.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,16.0,9.0,4.0,10.0,2.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,1.0,3.0,0.0,26.0,-0.3602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.9281,4.16666666666667,63.19,96.1140003204346,1.63265306122449,0.979591836734694,6.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,6.0,2.0,3.0,3.0,0.0
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,9.0,0.0,6.0,0.0,38.0,-0.155,0.0,2.0,0.0,0.555555555555556,0.0,0.0,0.0,34.5593,10.0,96.98,138.061997413635,5.76,4.48,9.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,10.0,5.0,6.0,6.0,5.0
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,9.0,0.0,0.0,5.0,42.0,4.581,0.0,0.0,0.0,0.111111111111111,0.0,0.0,0.0,48.991,10.0,0.0,237.319993972778,4.0,3.11111111111111,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,4.0,0.0,5.0,1.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,11.0,0.0,2.0,0.0,52.0,1.4058,0.0,0.0,0.0,0.0909090909090909,0.0,0.0,6.0,41.3412,9.09090909090909,92.07,148.076996803284,3.6,2.21453287197232,11.0,2.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,11.0,4.0,4.0,5.0,1.0
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,5.0,0.0,4.0,0.0,20.0,0.0806800000000001,0.0,0.0,0.0,0.2,0.0,0.0,0.0,19.171,6.0,56.46,82.0419988632202,3.2,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,3.0,4.0,4.0,1.0
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,6.0,0.0,3.0,0.0,26.0,0.4636,0.0,0.0,0.0,0.166666666666667,0.0,0.0,0.0,36.032,7.0,54.4,108.125,3.06122448979592,2.66666666666667,6.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,7.0,3.0,3.0,4.0,1.0
-InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,24.0,2.0,4.0,0.0,114.0,2.6158,0.0,1.0,0.0,0.166666666666667,0.0,0.0,16.0,85.7445,16.84375,135.33,304.245995521545,7.71349862258953,3.92561983471074,24.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,22.0,10.0,5.0,11.0,4.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,0.0,4.0,0.0,68.0,4.5446,0.0,0.0,0.0,0.75,0.0,6.0,0.0,70.1865,17.0,54.57,239.10199546814,11.1111111111111,9.67901234567901,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,9.0,4.0,10.0,12.0
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,24.0,1.0,4.0,0.0,112.0,4.5228,0.0,0.0,0.0,0.166666666666667,0.0,0.0,17.0,91.311,16.84375,45.56,274.217993736267,8.203125,4.30839002267574,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,22.0,12.0,4.0,13.0,4.0
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,5.0,0.0,0.0,4.0,24.0,1.7875,0.0,0.0,0.0,0.2,0.0,0.0,0.0,16.775,6.0,0.0,116.468996047974,1.63265306122449,5.33333333333333,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,9.0,0.0,0.0,0.0,40.0,2.118,0.0,0.0,0.0,0.111111111111111,0.0,0.0,6.0,35.264,7.11111111111111,45.82,118.070997238159,3.2396694214876,2.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,9.0,4.0,2.0,5.0,1.0
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,16.0,0.0,3.0,0.0,78.0,0.4931,0.0,1.0,0.0,0.25,0.0,0.0,6.0,63.4108,14.0625,77.3,206.135994911194,5.55765595463138,5.26446280991736,16.0,4.0,1.0,2.0,0.0,0.0,0.0,3.0,1.0,16.0,7.0,3.0,8.0,4.0
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,9.0,1.0,2.0,0.0,42.0,0.9871,0.0,0.0,0.0,0.111111111111111,0.0,0.0,5.0,33.3464,7.11111111111111,113.7,142.118999481201,2.72222222222222,1.70414201183432,9.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,9.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,8.0,1.0,4.0,0.0,34.0,-0.0621,0.0,0.0,0.0,0.125,0.0,0.0,0.0,25.9672,6.125,41.9,108.055997848511,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,4.0,5.0,1.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,10.0,1.0,1.0,0.0,46.0,2.4328,0.0,0.0,0.0,0.0,0.0,0.0,10.0,36.214,5.76,13.14,112.086997032166,2.31952662721893,0.996539792387543,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,3.0,0.0,4.0,0.0
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,8.0,0.0,3.0,0.0,32.0,1.7898,0.0,0.0,0.0,0.625,0.0,2.0,0.0,37.95,9.0,32.67,116.078997612,6.125,4.5,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,5.0,3.0,6.0,5.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,20.0,0.0,2.0,0.0,94.0,3.4094,0.0,0.0,0.0,0.2,0.0,0.0,12.0,84.344,15.39,6.48,232.200994491577,7.1358024691358,4.5,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,19.0,11.0,2.0,12.0,4.0
-InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,15.0,2.0,4.0,0.0,70.0,1.0762,0.0,0.0,0.0,0.133333333333333,0.0,0.0,6.0,49.7922,10.5155555555556,58.13,182.11799621582,4.68,2.34319526627219,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,6.0,4.0,7.0,2.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,17.0,2.0,5.0,0.0,80.0,3.0523,0.0,1.0,0.0,0.176470588235294,0.0,0.0,10.0,59.4188,12.4567474048443,132.68,234.171997070312,5.55765595463138,3.02972651605232,17.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,16.0,9.0,5.0,10.0,3.0
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,3.0,0.0,1.0,1.0,10.0,0.8291,0.0,0.0,0.0,0.333333333333333,0.0,0.0,0.0,17.729,4.0,9.23,75.4739980697632,3.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,2.0,1.0,3.0,1.0
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,10.0,0.0,5.0,0.0,44.0,0.1478,0.0,0.0,0.0,0.5,0.0,0.0,0.0,38.73,11.0,66.81,148.076996803284,5.625,6.4,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,5.0,5.0,6.0,5.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,5.0,0.0,2.0,2.0,22.0,-0.46,0.0,0.0,0.0,0.2,0.0,0.0,0.0,21.1875,6.0,40.13,126.925996780396,2.22222222222222,3.0,5.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,6.0,2.0,1.0,3.0,1.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,13.0,1.0,2.0,0.0,60.0,2.3678,0.0,0.0,0.0,0.153846153846154,0.0,1.0,6.0,46.56,8.59171597633136,18.46,152.107995986938,3.80622837370242,1.8595041322314,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,6.0,2.0,7.0,2.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,10.0,0.0,3.0,0.0,46.0,0.8596,0.0,0.0,0.0,0.1,0.0,0.0,6.0,41.8188,8.1,61.27,128.089997291565,3.40828402366864,1.99111111111111,10.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,3.0,6.0,1.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,18.0,0.0,2.0,2.0,86.0,3.7486,0.0,0.0,0.0,0.111111111111111,0.0,0.0,12.0,74.5348,13.4320987654321,52.04,255.062994003296,5.76,3.48444444444444,18.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,9.0,2.0,10.0,2.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,9.0,0.0,5.0,0.0,38.0,1.2627,0.0,1.0,0.0,0.555555555555556,0.0,2.0,0.0,37.7645,10.0,76.75,134.073997497559,5.76,4.48,9.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,10.0,5.0,5.0,6.0,5.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,10.0,0.0,2.0,0.0,46.0,1.5858,0.0,0.0,0.0,0.1,0.0,0.0,6.0,42.1434,8.1,35.25,126.093997001648,3.40828402366864,1.99111111111111,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,2.0,6.0,1.0
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,16.0,0.0,3.0,1.0,76.0,3.0605,0.0,0.0,0.0,0.3125,0.0,0.0,6.0,62.792,14.0625,35.53,227.581994056702,6.07438016528926,4.42361111111111,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,9.0,3.0,10.0,5.0
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,12.0,0.0,3.0,0.0,48.0,3.3502,0.0,0.0,0.0,0.75,0.0,6.0,0.0,56.418,13.0,32.67,164.122996330261,10.0833333333333,8.33333333333333,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,13.0,9.0,3.0,10.0,9.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,9.0,0.0,2.0,1.0,42.0,1.5044,0.0,0.0,0.0,0.0,0.0,0.0,6.0,40.2768,7.11111111111111,52.04,135.532997131348,2.72222222222222,1.70414201183432,9.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,2.0,5.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,9.0,0.0,2.0,0.0,42.0,1.4062,0.0,0.0,0.0,0.0,0.0,0.0,6.0,34.5086,7.11111111111111,40.46,116.074996948242,2.72222222222222,1.70414201183432,9.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.0,9.0,4.0,2.0,5.0,0.0
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,5.0,0.0,3.0,0.0,20.0,0.9366,0.0,0.0,0.0,0.4,0.0,0.0,0.0,21.6245,6.0,69.67,102.992999076843,3.2,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,3.0,3.0,4.0,2.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,19.0,2.0,3.0,0.0,92.0,2.0479,0.0,0.0,0.0,0.0526315789473684,0.0,0.0,16.0,66.3554,12.0554016620499,57.46,212.17099571228,4.93827160493827,2.29072315558802,19.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,17.0,8.0,2.0,9.0,1.0
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,8.0,0.0,4.0,0.0,32.0,0.1481,0.0,1.0,0.0,0.625,0.0,0.0,0.0,34.6508,9.0,52.9,120.066997528076,6.125,4.5,8.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,9.0,5.0,4.0,6.0,5.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,4.0,1.0,1.0,0.0,18.0,0.4051,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.414,2.25,12.53,52.0319986343384,0.48,0.16,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,1.0,1.0,2.0,0.0
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,11.0,0.0,5.0,0.0,48.0,-2.4155,0.0,2.0,0.0,0.545454545454545,0.0,0.0,0.0,42.283,12.0,103.57,164.075996398926,6.50887573964497,6.25,11.0,3.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,12.0,7.0,5.0,8.0,6.0
-InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,18.0,2.0,5.0,0.0,86.0,1.0365,0.0,1.0,0.0,0.166666666666667,0.0,0.0,5.0,56.3272,13.4320987654321,107.15,228.122995376587,5.76,3.48444444444444,18.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,17.0,9.0,6.0,10.0,3.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,1.0,4.0,0.0,36.0,-0.1122,0.0,0.0,0.0,0.0,0.0,0.0,6.0,25.3616,6.125,66.24,108.055997848511,2.52,1.8,8.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.0,8.0,3.0,4.0,4.0,0.0
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,15.0,1.0,5.0,0.0,66.0,1.5084,0.0,1.0,0.0,0.4,0.0,0.0,6.0,56.8558,13.0666666666667,65.79,194.128995895386,7.30246913580247,5.04,15.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,15.0,9.0,5.0,10.0,6.0
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,9.0,1.0,3.0,0.0,42.0,-1.8906,0.0,0.0,0.0,0.0,0.0,0.0,6.0,27.0582,7.11111111111111,118.92,120.074998855591,2.72222222222222,2.0,9.0,6.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,9.0,3.0,3.0,4.0,0.0
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,18.0,2.0,1.0,0.0,90.0,2.7455,0.0,0.0,0.0,0.0,0.0,0.0,15.0,65.4841,11.1111111111111,55.43,198.163995742798,4.03292181069959,1.67521367521368,18.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,16.0,6.0,1.0,7.0,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,5.0,0.0,0.0,2.0,18.0,2.0202,0.0,0.0,0.0,0.4,0.0,0.0,0.0,30.58,6.0,0.0,118.949996948242,5.0,5.33333333333333,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,4.0,0.0,5.0,2.0
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,19.0,0.0,0.0,6.0,94.0,7.274,0.0,0.0,0.0,0.0526315789473684,0.0,0.0,12.0,81.938,14.409972299169,0.0,356.849990844727,5.55102040816327,2.65927977839335,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,8.0,0.0,9.0,1.0
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,15.0,0.0,2.0,0.0,66.0,4.102,0.0,0.0,0.0,0.133333333333333,0.0,0.0,12.0,57.06,10.5155555555556,24.72,172.14599609375,5.77777777777778,3.59183673469388,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,8.0,2.0,9.0,2.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,22.0,0.0,1.0,1.0,98.0,2.7778,0.0,0.0,0.0,0.363636363636364,0.0,0.0,12.0,90.2287,17.3553719008264,13.67,281.656992912292,9.9039780521262,6.328125,22.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,21.0,11.0,1.0,12.0,8.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,7.0,1.0,2.0,0.0,36.0,0.5694,0.0,0.0,0.0,0.0,0.0,2.0,0.0,24.74,5.14285714285714,26.3,92.0529975891113,1.2396694214876,0.666666666666667,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,2.0,2.0,3.0,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,0.0,0.0,0.0,24.0,1.6866,0.0,0.0,0.0,0.0,0.0,0.0,6.0,26.442,4.16666666666667,0.0,72.0659980773926,2.22222222222222,1.33333333333333,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,0.0,0.0,1.0,6.0,1.3687,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.05,3.0,0.0,59.4749984741211,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,2.0,0.0,0.0,1.0,6.0,1.5248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.124,3.0,0.0,103.925998687744,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,0.0,0.0,2.0,36.0,2.9934,0.0,0.0,0.0,0.0,0.0,0.0,6.0,36.462,6.125,0.0,142.971996307373,2.52,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,0.0,0.0,6.0,60.0,5.607,0.0,0.0,0.0,0.0,0.0,0.0,6.0,56.502,10.0833333333333,0.0,284.783992767334,3.39506172839506,1.5625,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,0.0,2.0,0.0,12.0,0.5416,0.0,1.0,0.0,0.0,0.0,0.0,0.0,16.0295,4.0,44.08,54.0279989242554,1.33333333333333,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,4.0,1.0,2.0,2.0,0.0
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,27.0,2.0,4.0,0.0,138.0,3.8845,0.0,0.0,0.0,0.037037037037037,0.0,0.0,16.0,96.988,17.4156378600823,40.46,302.223992347717,6.31065759637188,2.82333333333333,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,24.0,9.0,3.0,10.0,1.0
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,9.0,0.0,5.0,0.0,38.0,-0.6571,0.0,2.0,0.0,0.555555555555556,0.0,0.0,0.0,36.1346,10.0,73.13,136.065997123718,5.76,5.53086419753086,9.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,10.0,5.0,5.0,6.0,5.0
-InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,24.0,0.0,2.0,0.0,112.0,6.0811,0.0,0.0,0.0,0.291666666666667,0.0,4.0,0.0,102.759,22.0416666666667,26.3,296.239992141724,10.87109375,8.79238754325259,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,24.0,14.0,2.0,15.0,7.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,5.0,0.0,0.0,4.0,22.0,1.991,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.458,6.0,0.0,100.013996124268,2.22222222222222,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,12.0,0.0,4.0,0.0,54.0,1.44,0.0,0.0,0.0,0.25,0.0,0.0,6.0,44.3305,10.0833333333333,49.74,156.099996566772,4.88888888888889,2.77777777777778,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,6.0,4.0,7.0,3.0
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,11.0,1.0,3.0,3.0,54.0,1.1582,0.0,1.0,0.0,0.0909090909090909,0.0,0.0,0.0,40.4718,9.09090909090909,46.53,214.410994529724,3.1640625,1.6,11.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,11.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,21.0,0.0,2.0,0.0,98.0,4.8286,0.0,0.0,0.0,0.19047619047619,0.0,2.0,12.0,83.6096,16.3718820861678,40.46,248.195993423462,7.85204081632653,4.25,21.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.0,20.0,10.0,2.0,11.0,4.0
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,17.0,2.0,3.0,0.0,82.0,2.7848,0.0,0.0,0.0,0.117647058823529,0.0,0.0,11.0,58.03,12.4567474048443,84.74,210.127995491028,5.10416666666667,3.02972651605232,17.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,16.0,7.0,4.0,8.0,2.0
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,17.0,0.0,2.0,0.0,82.0,3.1348,0.0,0.0,0.0,0.0588235294117647,0.0,0.0,12.0,70.1768,12.4567474048443,52.04,196.167995452881,5.10416666666667,2.83111111111111,17.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,8.0,2.0,9.0,1.0
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,7.0,0.0,5.0,0.0,30.0,0.4825,0.0,1.0,0.0,0.428571428571429,0.0,0.0,0.0,28.5305,8.0,76.75,110.051998138428,3.9375,2.8125,7.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,8.0,3.0,5.0,4.0,3.0
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,7.0,0.0,3.0,0.0,28.0,0.9016,0.0,0.0,0.0,0.428571428571429,0.0,0.0,0.0,40.6387,8.0,63.19,120.135999679565,5.14285714285714,5.0,7.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,8.0,5.0,3.0,6.0,3.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,0.0,0.0,0.0,34.0,2.3296,0.0,0.0,0.0,0.125,0.0,0.0,6.0,36.533,6.125,0.0,96.0879974365234,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,0.0,5.0,1.0
-InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,25.0,3.0,6.0,0.0,118.0,1.2879,0.0,0.0,0.0,0.2,0.0,0.0,5.0,75.8811,17.8112,114.53,308.164993286133,8.39273356401384,4.98866213151927,25.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,23.0,13.0,7.0,14.0,5.0
-InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,15.0,1.0,5.0,0.0,66.0,1.6577,0.0,0.0,0.0,0.4,0.0,0.0,6.0,56.2265,13.0666666666667,62.63,194.128995895386,7.30246913580247,5.04,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,9.0,5.0,10.0,6.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,11.0,0.0,3.0,1.0,48.0,3.0988,0.0,0.0,0.0,0.545454545454545,0.0,0.0,0.0,62.97,12.0,60.63,209.681999206543,6.50887573964497,5.32544378698225,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,6.0,3.0,7.0,6.0
-InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,30.0,2.0,7.0,0.0,150.0,1.1109,0.0,2.0,0.0,0.333333333333333,0.0,0.0,0.0,104.7925,25.2622222222222,106.73,378.230990409851,10.08,5.25777777777778,30.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,29.0,13.0,7.0,14.0,10.0
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,18.0,2.0,6.0,0.0,84.0,2.7477,0.0,1.0,0.0,0.222222222222222,0.0,0.0,10.0,63.3815,13.4320987654321,144.71,248.178997039795,6.25,3.48444444444444,18.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,17.0,10.0,6.0,11.0,4.0
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,12.0,1.0,5.0,0.0,56.0,0.6574,0.0,0.0,0.0,0.25,0.0,0.0,0.0,41.7967,10.0833333333333,57.81,181.042997360229,4.296875,2.25,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,5.0,5.0,6.0,3.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,7.0,0.0,4.0,0.0,28.0,-0.018,0.0,1.0,0.0,0.571428571428571,0.0,0.0,0.0,30.1278,8.0,52.9,108.055997848511,5.14285714285714,5.0,7.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,8.0,5.0,4.0,6.0,4.0
-InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,22.0,2.0,4.0,0.0,106.0,3.2366,0.0,0.0,0.0,0.136363636363636,0.0,0.0,16.0,78.3442,14.9173553719008,87.08,274.239995956421,6.40582726326743,3.12244897959184,22.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,20.0,9.0,4.0,10.0,3.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,14.0,1.0,3.0,0.0,66.0,1.6347,0.0,1.0,0.0,0.142857142857143,0.0,0.0,6.0,47.7218,9.55102040816327,38.69,168.106995582581,4.02216066481994,1.92,14.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,13.0,6.0,3.0,7.0,2.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,0.0,3.0,0.0,74.0,3.0022,0.0,0.0,0.0,0.125,0.0,0.0,12.0,65.8318,11.484375,77.34,204.212997436523,5.36507936507936,3.5,16.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,15.0,9.0,3.0,10.0,2.0
-InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,25.0,0.0,3.0,0.0,122.0,3.0621,0.0,0.0,0.0,0.16,0.0,0.0,12.0,88.0655,17.8112,49.36,288.216992378235,7.48611111111111,4.15879017013232,25.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,23.0,11.0,2.0,12.0,4.0
-InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,36.0,1.0,6.0,0.0,188.0,3.1069,0.0,2.0,0.0,0.138888888888889,0.0,8.0,0.0,117.4836,23.7283950617284,93.06,408.279989242554,8.29369797859691,3.22222222222222,36.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,32.0,14.0,6.0,15.0,5.0
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,13.0,0.0,4.0,0.0,58.0,1.99,0.0,1.0,0.0,0.307692307692308,0.0,0.0,6.0,51.5892,11.0769230769231,65.34,168.110996246338,5.671875,4.1522491349481,13.0,3.0,1.0,0.0,0.0,0.0,0.0,3.0,1.0,13.0,8.0,4.0,9.0,4.0
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,11.0,0.0,3.0,0.0,54.0,1.7232,0.0,0.0,2.0,0.0909090909090909,0.0,0.0,6.0,42.5964,9.09090909090909,68.54,162.148998260498,3.1640625,2.21453287197232,11.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,4.0,3.0,5.0,1.0
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,13.0,0.0,4.0,0.0,60.0,-0.1391,0.0,0.0,0.0,0.153846153846154,0.0,0.0,6.0,44.4991,11.0769230769231,80.59,172.094995498657,5.0242214532872,3.7037037037037,13.0,2.0,0.0,2.0,1.0,0.0,0.0,3.0,1.0,13.0,7.0,3.0,8.0,2.0
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,7.0,1.0,3.0,0.0,34.0,0.8173,0.0,0.0,2.0,0.0,0.0,0.0,0.0,24.4,5.14285714285714,51.75,116.096999168396,1.5,1.18518518518519,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,2.0,3.0,3.0,0.0
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,3.0,0.0,0.0,3.0,12.0,2.4547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.569,4.0,0.0,251.722997665405,1.33333333333333,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,10.0,0.0,0.0,0.0,46.0,2.4264,0.0,0.0,0.0,0.1,0.0,0.0,6.0,40.001,8.1,45.82,130.081996917725,3.40828402366864,1.99111111111111,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,10.0,4.0,2.0,5.0,1.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,1.0,1.0,0.0,24.0,1.0816,0.0,0.0,0.0,0.0,0.0,0.0,6.0,24.237,4.16666666666667,12.89,74.0619983673096,2.22222222222222,1.33333333333333,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,1.0,3.0,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,5.0,0.0,0.0,3.0,20.0,2.0714,0.0,0.0,0.0,0.4,0.0,0.0,0.0,31.081,6.0,0.0,142.391996383667,3.2,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,3.0,0.0,4.0,2.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,3.0,0.0,0.0,2.0,10.0,1.7762,0.0,0.0,0.0,0.333333333333333,0.0,0.0,0.0,27.588,4.0,0.0,183.829998016357,3.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,2.0,0.0,3.0,1.0
-InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,14.0,1.0,7.0,0.0,66.0,0.4721,0.0,1.0,0.0,0.214285714285714,0.0,0.0,5.0,52.4958,12.0714285714286,83.08,186.109996795654,5.18559556786704,2.5344,14.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,14.0,6.0,6.0,7.0,3.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,16.0,0.0,2.0,0.0,72.0,3.8281,0.0,0.0,0.0,0.1875,0.0,0.0,12.0,61.6217,11.484375,41.46,188.144995689392,5.915,3.5,16.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,15.0,9.0,3.0,10.0,3.0
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,15.0,1.0,3.0,0.0,72.0,1.4844,0.0,0.0,0.0,0.0666666666666667,0.0,0.0,11.0,55.747,10.5155555555556,26.93,176.133996009827,4.24489795918367,2.02040816326531,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,6.0,1.0,7.0,1.0
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,8.0,0.0,5.0,0.0,34.0,0.8726,0.0,1.0,0.0,0.5,0.0,1.0,0.0,33.1475,9.0,76.75,122.062997817993,4.83950617283951,3.55555555555556,8.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,9.0,4.0,5.0,5.0,4.0
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,11.0,0.0,5.0,0.0,48.0,0.6191,0.0,0.0,0.0,0.545454545454545,0.0,1.0,0.0,42.8164,12.0,114.37,166.0759973526,6.50887573964497,5.32544378698225,11.0,2.0,2.0,0.0,0.0,0.0,1.0,2.0,1.0,12.0,6.0,7.0,7.0,6.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,10.0,0.0,2.0,0.0,46.0,1.5858,0.0,0.0,0.0,0.1,0.0,0.0,6.0,42.1434,8.1,35.25,126.093997001648,3.40828402366864,1.99111111111111,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,2.0,6.0,1.0
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,11.0,1.0,4.0,0.0,50.0,1.4234,0.0,0.0,0.0,0.181818181818182,0.0,1.0,6.0,44.9438,9.09090909090909,84.81,160.156998634338,4.13265306122449,2.84444444444444,11.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0,11.0,5.0,4.0,6.0,2.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,12.0,1.0,2.0,0.0,54.0,1.4642,0.0,0.0,0.0,0.25,0.0,0.0,6.0,41.677,7.63888888888889,21.76,140.096996307373,3.6,1.97530864197531,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,6.0,2.0,7.0,3.0
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,9.0,0.0,1.0,0.0,40.0,1.7399,0.0,1.0,0.0,0.111111111111111,0.0,0.0,6.0,37.0758,7.11111111111111,20.23,112.086997032166,3.2396694214876,2.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,9.0,4.0,1.0,5.0,1.0
-InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,21.0,0.0,3.0,0.0,98.0,3.0987,0.0,0.0,0.0,0.0952380952380952,0.0,0.0,12.0,77.0847,13.9591836734694,41.46,236.188994407654,6.63520408163265,3.36596055514974,21.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,19.0,9.0,3.0,10.0,2.0
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,25.0,1.0,6.0,1.0,116.0,2.9532,0.0,2.0,0.0,0.24,0.0,0.0,12.0,97.4773,20.3136,119.16,347.721994400024,10.2222222222222,6.68244575936884,25.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,24.0,13.0,6.0,14.0,6.0
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,6.0,0.0,3.0,0.0,28.0,1.1021,0.0,0.0,0.0,0.333333333333333,0.0,0.0,0.0,27.5485,7.0,45.34,115.003998756409,2.34375,2.66666666666667,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,3.0,4.0,2.0
-InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,17.0,2.0,4.0,0.0,82.0,0.3882,0.0,0.0,0.0,0.117647058823529,0.0,0.0,11.0,51.1718,12.4567474048443,151.13,216.115996360779,5.10416666666667,3.02972651605232,17.0,4.0,0.0,0.0,0.0,0.0,1.0,4.0,1.0,16.0,7.0,5.0,8.0,2.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,0.0,0.0,3.0,12.0,2.1425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.421,4.0,0.0,162.820997238159,1.33333333333333,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,27.0,3.0,6.0,0.0,138.0,2.2765,0.0,0.0,0.0,0.037037037037037,0.0,0.0,11.0,79.0695,15.2702331961591,74.97,300.180992126465,5.5,2.08284023668639,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,23.0,8.0,5.0,9.0,1.0
-InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,27.0,3.0,8.0,0.0,142.0,-0.7562,0.0,1.0,0.0,0.148148148148148,0.0,0.0,0.0,77.0717,17.4156378600823,142.55,316.187993049622,5.75,2.07428571428571,27.0,4.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,24.0,8.0,8.0,9.0,4.0
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,13.0,0.0,3.0,0.0,52.0,3.7403,0.0,0.0,0.0,0.769230769230769,0.0,8.0,0.0,61.035,14.0,32.67,176.133996009827,11.0769230769231,11.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,11.0,3.0,12.0,10.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,0.0,0.0,3.0,12.0,1.9864,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.347,4.0,0.0,118.369997024536,1.33333333333333,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,6.0,1.0,1.0,0.0,26.0,0.7181,0.0,0.0,0.0,0.0,0.0,0.0,5.0,23.3247,4.16666666666667,28.68,76.0579986572266,1.63265306122449,0.979591836734694,6.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,2.0,1.0,3.0,0.0
-InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,65.0,0.0,22.0,0.0,334.0,5.7676,0.0,0.0,8.0,0.169230769230769,0.0,0.0,24.0,208.9188,49.4343195266272,415.74,876.667987823486,19.076893502499,11.0048209366391,65.0,4.0,0.0,0.0,4.0,0.0,0.0,6.0,1.0,60.0,26.0,18.0,27.0,11.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,0.0,0.0,6.0,60.0,3.6444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.846,10.0833333333333,0.0,284.783992767334,3.39506172839506,1.5625,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,8.0,1.0,4.0,0.0,34.0,0.6545,0.0,0.0,0.0,0.125,0.0,0.0,0.0,32.4732,6.125,57.97,124.123999595642,3.11111111111111,1.8,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,4.0,5.0,1.0
-InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,59.0,0.0,14.0,0.0,296.0,9.9246,0.0,0.0,6.0,0.169491525423729,0.0,0.0,30.0,197.6645,43.575409365125,249.09,756.625988006592,18.092665067542,10.9936224489796,59.0,1.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,54.0,28.0,12.0,29.0,10.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.0,0.0,0.0,4.0,22.0,3.0682,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.438,6.0,0.0,165.833995819092,2.22222222222222,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,6.0,0.0,3.0,0.0,24.0,1.0096,0.0,0.0,0.0,0.5,0.0,0.0,0.0,28.716,7.0,32.67,92.0569982528687,4.16666666666667,2.66666666666667,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,3.0,4.0,3.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,12.0,1.0,4.0,0.0,56.0,1.047,0.0,0.0,0.0,0.166666666666667,0.0,0.0,0.0,41.265,10.0833333333333,44.76,160.083995819092,4.296875,3.515625,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,5.0,4.0,6.0,2.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,9.0,0.0,1.0,0.0,42.0,1.8856,0.0,0.0,0.0,0.0,0.0,0.0,6.0,40.3284,7.11111111111111,26.02,110.094997406006,2.72222222222222,1.70414201183432,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,4.0,1.0,5.0,0.0
-InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,24.0,0.0,1.0,10.0,122.0,11.1039,0.0,0.0,0.0,0.0833333333333333,0.0,0.0,12.0,129.958,19.3263888888889,9.23,959.17098903656,7.08692476260044,3.25443786982249,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,23.0,9.0,1.0,10.0,2.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,10.0,0.0,6.0,0.0,42.0,-0.104,0.0,2.0,0.0,0.5,0.0,0.0,0.0,40.1916,11.0,85.49,150.072997093201,6.69421487603306,4.44444444444444,10.0,2.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,11.0,6.0,6.0,7.0,5.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,4.0,0.0,1.0,2.0,14.0,1.3956,0.0,0.0,0.0,0.5,0.0,0.0,0.0,22.525,5.0,9.23,110.926997184753,4.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,3.0,1.0,4.0,2.0
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,10.0,0.0,6.0,0.0,42.0,-1.6847,0.0,3.0,0.0,0.6,0.0,0.0,0.0,37.5464,11.0,93.36,152.06499671936,6.69421487603306,5.28925619834711,10.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,11.0,6.0,6.0,7.0,6.0
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,8.0,0.0,3.0,0.0,32.0,1.3418,0.0,0.0,0.0,0.625,0.0,0.0,0.0,37.762,9.0,32.67,116.078997612,6.125,4.5,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,5.0,3.0,6.0,5.0
-InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,16.0,0.0,4.0,1.0,74.0,0.906599999999999,0.0,0.0,0.0,0.25,0.0,0.0,6.0,60.028,14.0625,66.43,276.020994186401,6.66666666666667,4.42361111111111,16.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,16.0,9.0,3.0,10.0,4.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,0.0,0.0,2.0,14.0,1.9777,0.0,0.0,0.0,0.25,0.0,0.0,0.0,25.713,5.0,0.0,106.938997268677,4.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,3.0,0.0,4.0,1.0
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,6.0,0.0,4.0,0.0,24.0,-0.4081,0.0,1.0,0.0,0.5,0.0,0.0,0.0,25.5108,7.0,52.9,96.0449981689453,4.16666666666667,3.84,6.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,7.0,4.0,4.0,5.0,3.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,10.0,0.0,4.0,2.0,46.0,2.6804,0.0,0.0,0.0,0.4,0.0,0.0,0.0,42.4985,11.0,54.57,213.919996261597,4.79289940828402,4.44444444444444,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,11.0,5.0,4.0,6.0,4.0
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,9.0,0.0,4.0,0.0,36.0,-1.7748,0.0,1.0,0.0,0.666666666666667,0.0,0.0,0.0,36.2982,10.0,83.34,136.065997123718,7.11111111111111,7.0,9.0,2.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,10.0,7.0,4.0,8.0,6.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0,0.0,2.0,6.0,1.4215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.573,3.0,0.0,82.9169979095459,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,13.0,0.0,3.0,1.0,60.0,2.4335,0.0,0.0,0.0,0.230769230769231,0.0,0.0,6.0,54.1577,11.0769230769231,32.34,187.564995765686,5.0242214532872,3.7037037037037,13.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,13.0,7.0,3.0,8.0,3.0
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,10.0,1.0,6.0,0.0,46.0,-0.1765,0.0,1.0,0.0,0.1,0.0,0.0,0.0,27.5492,8.1,82.33,138.061997413635,3.40828402366864,1.99111111111111,10.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,10.0,5.0,6.0,6.0,1.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,7.0,0.0,4.0,0.0,30.0,-0.0196,0.0,1.0,0.0,0.428571428571429,0.0,0.0,0.0,30.1058,8.0,52.9,108.055997848511,3.9375,5.0,7.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,8.0,4.0,4.0,5.0,3.0
-InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,23.0,0.0,6.0,0.0,106.0,3.3054,0.0,0.0,0.0,0.217391304347826,0.0,0.0,12.0,80.545,18.3402646502836,77.32,284.18599319458,9.33333333333333,4.75,23.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,22.0,12.0,6.0,13.0,5.0
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,16.0,0.0,3.0,6.0,76.0,3.6548,0.0,0.0,0.0,0.5625,0.0,0.0,0.0,47.946,17.0,32.67,254.088992118835,7.43801652892562,12.25,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,9.0,3.0,10.0,9.0
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,25.0,1.0,4.0,0.0,118.0,3.9178,0.0,0.0,0.0,0.2,0.0,4.0,12.0,84.4714,17.8112,40.62,288.220993041992,8.39273356401384,3.81944444444444,25.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,23.0,9.0,4.0,10.0,5.0
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,6.0,0.0,0.0,0.0,26.0,1.5848,0.0,0.0,0.0,0.333333333333333,0.0,1.0,0.0,28.915,7.0,45.82,94.0489978790283,3.06122448979592,2.66666666666667,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,7.0,3.0,2.0,4.0,2.0
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,11.0,1.0,3.0,0.0,52.0,0.7822,0.0,0.0,0.0,0.0909090909090909,0.0,0.0,0.0,40.5781,9.09090909090909,37.11,142.096997261047,3.6,1.97530864197531,11.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,11.0,5.0,3.0,6.0,1.0
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,18.0,2.0,9.0,0.0,88.0,-2.9253,0.0,3.0,0.0,0.111111111111111,0.0,0.0,6.0,50.5509,13.4320987654321,144.71,232.110995292664,5.32544378698225,2.56,18.0,5.0,0.0,1.0,0.0,0.0,0.0,5.0,1.0,17.0,8.0,8.0,9.0,2.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,14.0,0.0,4.0,0.0,64.0,1.7217,0.0,1.0,0.0,0.285714285714286,0.0,0.0,6.0,54.4218,12.0714285714286,52.9,180.121995925903,5.77777777777778,3.27272727272727,14.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,14.0,7.0,4.0,8.0,4.0
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,19.0,2.0,4.0,0.0,90.0,3.3799,0.0,1.0,0.0,0.210526315789474,0.0,0.0,10.0,64.4645,14.409972299169,116.18,240.129994392395,6.43786982248521,3.75,19.0,2.0,0.0,0.0,0.0,0.0,1.0,2.0,1.0,18.0,8.0,4.0,9.0,4.0
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,9.0,0.0,4.0,0.0,38.0,0.7448,0.0,0.0,0.0,0.555555555555556,0.0,0.0,0.0,38.246,10.0,49.74,132.077997207642,5.76,5.53086419753086,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,5.0,4.0,6.0,5.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,6.0,1.0,2.0,0.0,28.0,0.3218,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.171,4.16666666666667,26.3,80.0419979095459,1.25,0.75,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,3.0,2.0,4.0,0.0
-InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,18.0,2.0,5.0,0.0,86.0,2.723,0.0,0.0,0.0,0.222222222222222,0.0,0.0,10.0,65.9477,13.4320987654321,115.36,244.190997123718,5.76,3.48444444444444,18.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,17.0,9.0,5.0,10.0,4.0
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,27.0,1.0,4.0,0.0,134.0,3.5601,0.0,0.0,0.0,0.0740740740740741,0.0,0.0,18.0,87.9531,17.4156378600823,66.76,304.215991973877,6.9575,3.02140309155767,27.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,1.0,24.0,9.0,4.0,10.0,2.0
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,32.0,0.0,3.0,0.0,156.0,6.0215,0.0,0.0,2.0,0.21875,0.0,0.0,18.0,111.5428,24.638671875,181.28,416.285992622375,10.7448015122873,6.75,32.0,2.0,0.0,0.0,1.0,0.0,2.0,3.0,1.0,30.0,14.0,8.0,15.0,7.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,5.0,0.0,2.0,0.0,18.0,1.2752,0.0,0.0,0.0,0.4,0.0,0.0,0.0,30.09,6.0,44.45,94.1180000305176,5.0,5.33333333333333,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,4.0,2.0,5.0,2.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,3.0,1.0,1.0,0.0,12.0,0.0166,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.819,1.33333333333333,12.53,40.0209989547729,0.222222222222222,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,1.0,1.0,0.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,13.0,0.0,4.0,3.0,56.0,2.8607,0.0,0.0,0.0,0.692307692307692,0.0,0.0,0.0,57.6225,14.0,54.57,273.394994735718,8.32,7.04,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.0,7.0,4.0,8.0,9.0
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,14.0,1.0,5.0,0.0,64.0,1.9203,0.0,1.0,0.0,0.285714285714286,0.0,0.0,5.0,55.1635,12.0714285714286,131.57,208.157998085022,5.77777777777778,3.96,14.0,2.0,1.0,0.0,0.0,0.0,1.0,2.0,1.0,14.0,8.0,6.0,9.0,4.0
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,18.0,2.0,4.0,0.0,84.0,1.2418,0.0,0.0,0.0,0.333333333333333,0.0,0.0,6.0,56.912,11.1111111111111,43.52,208.127994537354,5.10416666666667,2.83111111111111,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,16.0,9.0,4.0,10.0,6.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,12.0,0.0,2.0,0.0,56.0,1.7088,0.0,0.0,0.0,0.166666666666667,0.0,0.0,6.0,46.2284,10.0833333333333,81.07,160.087996482849,4.296875,2.49307479224377,12.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,12.0,6.0,4.0,7.0,2.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,7.0,0.0,1.0,0.0,30.0,1.2688,0.0,0.0,0.0,0.0,0.0,0.0,6.0,30.8544,5.14285714285714,26.02,86.072998046875,2.34375,1.5,7.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,3.0,1.0,4.0,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,0.0,0.0,0.0,62.0,2.8578,0.0,0.0,0.0,0.153846153846154,0.0,0.0,6.0,48.823,11.0769230769231,91.64,176.086996078491,4.48148148148148,2.47933884297521,13.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,13.0,5.0,4.0,6.0,2.0
\ No newline at end of file
+SMILES,LogP,MolarRefractivity,NumberOfHal,RotatableBonds,KierShape1,ZagrebIndex1,MolecularWeight,FractionRotatableBonds,AromaticBonds,KierShape2,PolarSurfaceArea,KierShape3,HBD1,HBD2,HeavyBonds,NumberOfAtoms,HBA1,NumberOfBonds,HeteroCycles,HBA2
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.8398,43.948,0.0,0.0,6.69421487603306,50.0,120.109996795654,0.0,11.0,2.93877551020408,0.0,1.38271604938272,0.0,0.0,11.0,10.0,0.0,11.0,0.0,0.0
+InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,3.4424,64.0358,0.0,3.0,13.4320987654321,86.0,246.182996749878,0.166666666666667,10.0,5.76,132.68,3.48444444444444,1.0,1.0,18.0,17.0,5.0,18.0,2.0,5.0
+InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.2002,72.6864,0.0,5.0,16.3718820861678,98.0,266.1519947052,0.238095238095238,10.0,7.85204081632653,117.58,5.37890625,2.0,2.0,21.0,20.0,4.0,21.0,2.0,4.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,6.6206,76.928,5.0,1.0,13.4320987654321,88.0,321.396991729736,0.0555555555555556,12.0,5.32544378698225,0.0,2.56,0.0,0.0,18.0,17.0,0.0,18.0,0.0,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,-0.6225,16.8258,0.0,1.0,3.2,22.0,68.0309982299805,0.2,0.0,1.0,32.76,0.326530612244898,1.0,1.0,5.0,5.0,2.0,5.0,1.0,2.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,1.2522,58.317,0.0,2.0,13.4320987654321,88.0,220.142994880676,0.111111111111111,6.0,5.32544378698225,82.25,2.29072315558802,2.0,2.0,18.0,17.0,5.0,18.0,1.0,5.0
+InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,2.2374,60.2638,0.0,4.0,14.409972299169,90.0,244.121994972229,0.210526315789474,10.0,6.43786982248521,130.47,3.99583766909469,1.0,1.0,19.0,18.0,6.0,19.0,2.0,6.0
+InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.7106,42.921,0.0,2.0,11.0769230769231,64.0,172.098996162415,0.153846153846154,0.0,4.02216066481994,82.25,1.77514792899408,2.0,2.0,13.0,13.0,5.0,13.0,1.0,5.0
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0539,26.4268,0.0,1.0,6.125,34.0,106.063998222351,0.125,0.0,3.11111111111111,49.28,1.8,1.0,0.0,8.0,8.0,3.0,8.0,1.0,3.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.5044,40.2768,1.0,0.0,7.11111111111111,42.0,135.532997131348,0.0,6.0,2.72222222222222,52.04,1.70414201183432,2.0,0.0,9.0,9.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.8423,48.571,0.0,4.0,10.0833333333333,52.0,152.111996650696,0.333333333333333,6.0,5.61224489795918,32.67,4.0,0.0,0.0,12.0,12.0,3.0,12.0,0.0,3.0
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,3.4588,72.5092,4.0,3.0,14.409972299169,96.0,339.993993759155,0.157894736842105,0.0,5.17479191438763,62.68,2.65927977839335,0.0,0.0,19.0,18.0,4.0,19.0,1.0,4.0
+InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.790800000000001,77.3986,0.0,0.0,14.9173553719008,112.0,256.17999458313,0.0,12.0,5.32525951557093,138.22,2.2032,4.0,0.0,22.0,20.0,6.0,22.0,0.0,6.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.5437,45.1808,1.0,2.0,8.1,46.0,246.966996192932,0.2,0.0,3.40828402366864,38.69,1.99111111111111,1.0,1.0,10.0,10.0,3.0,10.0,1.0,3.0
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,3.1085,71.211,0.0,2.0,13.005,98.0,226.169994354248,0.1,12.0,5.17479191438763,43.37,2.4,0.0,1.0,20.0,18.0,2.0,20.0,0.0,3.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,6.43300000000001,113.619,0.0,16.0,26.0357142857143,124.0,352.259990692139,0.571428571428571,6.0,15.7889273356401,52.6,10.0535395597858,0.0,0.0,28.0,28.0,4.0,28.0,0.0,4.0
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,1.6779,59.7725,0.0,2.0,10.5155555555556,70.0,196.193998336792,0.133333333333333,11.0,4.68,105.2,2.5344,3.0,1.0,15.0,14.0,4.0,15.0,1.0,5.0
+InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,3.7654,93.1562,0.0,5.0,18.7810650887574,126.0,326.271994590759,0.192307692307692,16.0,8.13148283418554,96.31,4.0656,1.0,1.0,26.0,24.0,5.0,26.0,2.0,5.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,1.1522,11.828,2.0,0.0,3.0,6.0,66.4619979858398,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,3.6126,86.5066,0.0,0.0,15.5232,130.0,272.217992782593,0.0,6.0,5.25,40.46,2.11111111111111,2.0,2.0,25.0,22.0,2.0,25.0,0.0,2.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,3.7268,40.58,6.0,1.0,8.0,38.0,236.739994049072,0.142857142857143,0.0,1.75,0.0,2.22222222222222,0.0,0.0,7.0,8.0,0.0,7.0,0.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,-0.8703,33.3525,0.0,5.0,10.0,38.0,136.065997123718,0.555555555555556,0.0,5.76,72.8,7.0,0.0,1.0,9.0,10.0,4.0,9.0,0.0,5.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.0978,29.7716,0.0,0.0,6.125,36.0,104.063997268677,0.0,6.0,2.52,40.46,1.48760330578512,2.0,2.0,8.0,8.0,2.0,8.0,0.0,2.0
+InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,1.3419,98.5425,0.0,9.0,23.280612244898,138.0,350.220991134644,0.321428571428571,0.0,9.66686496133254,97.5,4.95074380165289,3.0,3.0,28.0,27.0,6.0,28.0,2.0,6.0
+InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,3.1572,78.525,0.0,3.0,14.9173553719008,108.0,250.191993713379,0.136363636363636,12.0,6.01171875,37.38,2.72,0.0,0.0,22.0,20.0,3.0,22.0,0.0,3.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.0592,53.5428,0.0,1.0,9.55102040816327,64.0,160.130995750427,0.0714285714285714,12.0,4.48148148148148,20.23,2.26843100189036,1.0,1.0,14.0,13.0,1.0,14.0,0.0,1.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.8204,33.794,1.0,1.0,6.125,34.0,121.525997161865,0.125,6.0,3.11111111111111,12.89,1.8,0.0,0.0,8.0,8.0,1.0,8.0,1.0,1.0
+InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,-0.8317,66.605,0.0,2.0,13.9591836734694,104.0,270.208996772766,0.0952380952380952,10.0,5.41311134235172,158.84,2.49215792320173,5.0,5.0,21.0,19.0,7.0,21.0,3.0,8.0
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0579,21.6292,0.0,1.0,6.125,36.0,112.043997764587,0.125,0.0,2.52,58.97,1.25,0.0,0.0,8.0,8.0,5.0,8.0,1.0,5.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.9134,22.3867,0.0,0.0,4.0,12.0,70.0960006713867,0.0,0.0,1.33333333333333,62.65,0.0,2.0,2.0,3.0,4.0,2.0,3.0,0.0,2.0
+InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,4.301,70.9464,0.0,2.0,13.4320987654321,84.0,210.174995422363,0.111111111111111,12.0,6.25,50.74,3.72889417360285,1.0,0.0,18.0,17.0,3.0,18.0,0.0,3.0
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,2.3165,49.048,0.0,8.0,13.0,50.0,172.098996162415,0.666666666666667,0.0,8.59171597633136,58.97,6.12244897959184,0.0,0.0,12.0,13.0,5.0,12.0,0.0,5.0
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.1992,38.435,0.0,2.0,8.1,44.0,130.085997581482,0.2,6.0,4.0,45.56,2.28571428571429,0.0,0.0,10.0,10.0,4.0,10.0,1.0,4.0
+InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,2.1272,79.6988,0.0,1.0,15.2702331961591,138.0,300.180992126465,0.037037037037037,11.0,5.5,78.13,2.08284023668639,1.0,1.0,27.0,23.0,5.0,27.0,3.0,6.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,1.0978,29.7716,0.0,0.0,6.125,36.0,104.063997268677,0.0,6.0,2.52,40.46,1.8,2.0,2.0,8.0,8.0,2.0,8.0,0.0,2.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.6824,69.5276,0.0,1.0,12.4567474048443,82.0,200.159996032715,0.0588235294117647,12.0,5.10416666666667,104.08,2.83111111111111,4.0,0.0,17.0,16.0,4.0,17.0,0.0,4.0
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.1256,17.3645,0.0,1.0,5.0,16.0,70.0269985198975,0.25,0.0,2.25,53.31,4.0,2.0,2.0,4.0,5.0,3.0,4.0,0.0,3.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.0916,28.9992,0.0,1.0,6.125,34.0,104.067997932434,0.125,0.0,3.11111111111111,32.67,1.8,0.0,0.0,8.0,8.0,3.0,8.0,1.0,3.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.2128,56.6374,2.0,5.0,12.0714285714286,64.0,245.968996047974,0.357142857142857,0.0,5.77777777777778,51.38,3.27272727272727,1.0,1.0,14.0,14.0,4.0,14.0,1.0,4.0
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,-1.7875,28.55,0.0,4.0,10.0,40.0,142.049997329712,0.444444444444444,0.0,4.7603305785124,116.88,4.48,2.0,3.0,9.0,10.0,6.0,9.0,0.0,7.0
+InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,2.1676,61.4138,0.0,0.0,12.0554016620499,94.0,216.150994300842,0.0,12.0,4.59183673469388,54.37,1.86555621653778,1.0,1.0,19.0,17.0,3.0,19.0,0.0,3.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.7719,24.6308,0.0,1.0,5.14285714285714,30.0,92.0529975891113,0.142857142857143,5.0,2.34375,33.37,1.18518518518519,1.0,1.0,7.0,7.0,1.0,7.0,1.0,2.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0924,23.9135,0.0,2.0,7.0,26.0,98.0409984588623,0.333333333333333,0.0,3.06122448979592,76.75,2.66666666666667,2.0,2.0,6.0,7.0,5.0,6.0,0.0,5.0
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,1.0205,49.4511,0.0,3.0,9.2421875,86.0,197.092997550964,0.1875,0.0,2.5679012345679,35.91,0.897959183673469,0.0,0.0,16.0,14.0,4.0,16.0,3.0,4.0
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,2.5352,73.8068,0.0,3.0,14.409972299169,90.0,228.165994644165,0.157894736842105,12.0,6.43786982248521,70.5,3.32179930795848,2.0,0.0,19.0,18.0,4.0,19.0,0.0,4.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.4313,26.762,0.0,1.0,6.0,24.0,76.0539979934692,0.2,0.0,1.63265306122449,9.23,5.33333333333333,0.0,0.0,5.0,6.0,1.0,5.0,0.0,1.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,1.5824,20.488,0.0,0.0,4.0,12.0,48.0439987182617,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,3.2934,113.6921,1.0,8.0,24.638671875,154.0,385.264989852905,0.25,16.0,11.2276543209877,85.52,6.29250891795482,2.0,3.0,32.0,30.0,3.0,32.0,1.0,5.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.104,40.1916,0.0,5.0,11.0,42.0,150.072997093201,0.5,0.0,6.69421487603306,85.49,4.44444444444444,2.0,2.0,10.0,11.0,6.0,10.0,0.0,6.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,2.4323,53.447,0.0,4.0,11.0769230769231,58.0,164.118995666504,0.307692307692308,6.0,5.671875,18.46,3.0,0.0,0.0,13.0,13.0,2.0,13.0,0.0,2.0
+InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,5.0154,78.968,0.0,1.0,12.7190082644628,110.0,238.180994033813,0.0454545454545455,19.0,4.77685950413223,45.82,1.9192003331945,0.0,0.0,22.0,19.0,2.0,22.0,0.0,0.0
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,3.0064,85.5888,0.0,1.0,16.1938775510204,142.0,312.19199180603,0.0357142857142857,16.0,6.02055164954029,78.13,2.33333333333333,1.0,1.0,28.0,24.0,5.0,28.0,3.0,6.0
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.2327,34.9134,0.0,2.0,9.09090909090909,48.0,148.080997467041,0.181818181818182,0.0,4.79289940828402,65.34,2.84444444444444,0.0,0.0,11.0,11.0,6.0,11.0,1.0,6.0
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,1.789,61.798,0.0,7.0,15.0588235294118,76.0,224.130994796753,0.411764705882353,6.0,8.16326530612245,106.62,6.47933884297521,4.0,4.0,17.0,17.0,6.0,17.0,0.0,6.0
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,5.2171,71.8,2.0,3.0,14.409972299169,90.0,277.041993141174,0.157894736842105,12.0,6.43786982248521,55.05,3.99583766909469,0.0,0.0,19.0,18.0,3.0,19.0,0.0,1.0
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,1.6528,42.3815,0.0,6.0,11.0,42.0,146.084997177124,0.6,0.0,6.69421487603306,76.75,5.28925619834711,2.0,2.0,10.0,11.0,5.0,10.0,0.0,5.0
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,-0.6812,45.7176,0.0,3.0,10.0833333333333,56.0,154.103996276855,0.25,0.0,4.296875,67.77,2.77777777777778,1.0,1.0,12.0,12.0,1.0,12.0,0.0,2.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,1.5382,40.398,0.0,0.0,7.63888888888889,56.0,140.096996307373,0.0,6.0,3.1640625,26.3,1.6,0.0,0.0,12.0,11.0,2.0,12.0,1.0,2.0
+InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,3.9615,67.2758,0.0,2.0,12.4567474048443,78.0,198.159995079041,0.117647058823529,12.0,6.07438016528926,32.59,3.76923076923077,1.0,1.0,17.0,16.0,2.0,17.0,0.0,2.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.09278,60.8114,1.0,3.0,14.0625,76.0,227.593996047974,0.1875,6.0,6.07438016528926,89.75,4.81663516068053,2.0,2.0,16.0,16.0,5.0,16.0,1.0,5.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,2.5271,64.1821,0.0,3.0,12.4567474048443,80.0,228.191997528076,0.176470588235294,11.0,5.55765595463138,125.0,3.02972651605232,2.0,1.0,17.0,16.0,5.0,17.0,1.0,4.0
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.5495,44.263,0.0,8.0,15.0,62.0,222.044995307922,0.571428571428571,0.0,8.18685121107266,165.15,10.2857142857143,0.0,0.0,14.0,15.0,9.0,14.0,0.0,0.0
+InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,7.0693,191.9459,0.0,13.0,42.1487603305785,272.0,712.612988471985,0.236363636363636,24.0,18.2975156226185,204.42,11.52,1.0,4.0,55.0,51.0,7.0,55.0,0.0,10.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,2.3836,37.229,3.0,2.0,6.0,20.0,231.293996810913,0.4,0.0,3.2,0.0,3.0,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.1902,30.0464,0.0,2.0,8.1,44.0,136.069997787476,0.2,0.0,4.0,65.34,2.28571428571429,0.0,0.0,10.0,10.0,6.0,10.0,1.0,6.0
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,1.8732,63.0786,0.0,0.0,13.005,100.0,232.149993896484,0.0,12.0,4.83555555555556,74.6,1.98347107438017,2.0,2.0,20.0,18.0,4.0,20.0,0.0,4.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,1.0994,11.305,1.0,0.0,3.0,6.0,43.019998550415,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.6902,28.9242,0.0,1.0,6.125,36.0,102.071997642517,0.125,0.0,2.52,20.31,1.25,0.0,0.0,8.0,8.0,2.0,8.0,1.0,2.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.585,46.872,0.0,0.0,6.69421487603306,52.0,162.218000411987,0.0,10.0,2.56,79.93,1.2409972299169,1.0,1.0,11.0,10.0,2.0,11.0,1.0,3.0
+InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,4.6829,86.5455,6.0,12.0,20.0,86.0,415.786991119385,0.631578947368421,0.0,10.6875,54.57,7.55555555555556,0.0,0.0,19.0,20.0,4.0,19.0,0.0,4.0
+InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,7.06610000000001,131.926,0.0,26.0,33.0,134.0,420.290988922119,0.8125,0.0,25.1036734693878,78.9,23.5102040816327,0.0,0.0,32.0,33.0,6.0,32.0,0.0,6.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,2.4418,64.5148,0.0,2.0,11.484375,74.0,184.156995773315,0.125,12.0,5.36507936507936,52.04,3.5,2.0,0.0,16.0,15.0,2.0,16.0,0.0,2.0
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.5366,39.2458,0.0,5.0,10.0,38.0,132.077997207642,0.555555555555556,0.0,5.76,52.9,5.53086419753086,1.0,1.0,9.0,10.0,4.0,9.0,0.0,4.0
+InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,4.401,93.4526,0.0,0.0,17.4156378600823,144.0,300.2279920578,0.0,0.0,5.49728395061728,57.53,2.26420138115393,2.0,2.0,27.0,24.0,3.0,27.0,0.0,3.0
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,1.7543,81.1542,1.0,4.0,17.3553719008264,104.0,309.692995071411,0.181818181818182,12.0,8.02222222222222,106.47,5.28979591836735,1.0,2.0,22.0,21.0,4.0,22.0,1.0,5.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,3.1256,60.1294,0.0,3.0,10.5155555555556,66.0,172.14599609375,0.2,12.0,5.77777777777778,24.06,3.59183673469388,2.0,2.0,15.0,14.0,2.0,15.0,0.0,2.0
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,3.3966,69.5304,0.0,1.0,11.1111111111111,88.0,196.167995452881,0.0555555555555556,15.0,4.3491124260355,30.95,1.76454293628809,1.0,0.0,18.0,16.0,1.0,18.0,1.0,2.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.7968,20.053,0.0,0.0,3.2,20.0,64.0429983139038,0.0,0.0,1.44,9.23,0.64,0.0,0.0,5.0,5.0,1.0,5.0,1.0,1.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.8564,20.5695,0.0,0.0,5.0,16.0,66.0389986038208,0.0,0.0,2.25,32.59,4.0,1.0,1.0,4.0,5.0,2.0,4.0,0.0,2.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,-1.0143,19.0511,0.0,1.0,5.0,16.0,72.0229988098145,0.25,0.0,2.25,73.46,4.0,1.0,0.0,4.0,5.0,2.0,4.0,0.0,0.0
+InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,2.484,57.2478,0.0,8.0,14.0,54.0,182.11799621582,0.615384615384615,0.0,9.55102040816327,65.26,7.04,1.0,1.0,13.0,14.0,5.0,13.0,0.0,5.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.4058,41.3412,0.0,1.0,9.09090909090909,52.0,148.076996803284,0.0909090909090909,6.0,3.6,92.07,2.21453287197232,2.0,1.0,11.0,11.0,4.0,11.0,0.0,2.0
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,3.2018,73.308,0.0,1.0,14.9173553719008,110.0,258.167993545532,0.0454545454545455,12.0,5.65289256198347,79.96,2.390625,0.0,0.0,22.0,20.0,4.0,22.0,0.0,2.0
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.7646,67.2048,0.0,2.0,13.4320987654321,88.0,236.210996627808,0.111111111111111,12.0,5.32544378698225,94.56,3.0625,2.0,0.0,18.0,17.0,4.0,18.0,0.0,4.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.7772,21.9718,0.0,0.0,5.0,20.0,64.0429983139038,0.0,0.0,1.0,20.23,0.0,1.0,1.0,4.0,5.0,1.0,4.0,0.0,1.0
+InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.6421,48.8434,0.0,2.0,10.5155555555556,72.0,208.157998085022,0.133333333333333,10.0,4.24489795918367,139.73,2.34319526627219,2.0,2.0,15.0,14.0,4.0,15.0,2.0,4.0
+InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,2.5926,93.805,1.0,5.0,19.7530864197531,132.0,341.664991378784,0.185185185185185,16.0,8.34714003944773,71.36,4.13527945888216,0.0,1.0,27.0,25.0,3.0,27.0,1.0,5.0
+InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,3.0586,73.9888,0.0,2.0,13.4320987654321,86.0,208.178995132446,0.111111111111111,12.0,5.76,52.04,3.48444444444444,2.0,0.0,18.0,17.0,2.0,18.0,0.0,2.0
+InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,2.3136,115.3806,0.0,8.0,23.6586888657648,148.0,386.330993652344,0.258064516129032,17.0,11.0394808004327,140.24,7.5712,3.0,2.0,31.0,29.0,5.0,31.0,3.0,6.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,2.4371,60.7471,0.0,0.0,10.1730103806228,84.0,186.152996063232,0.0,15.0,3.7856,55.43,1.64571428571429,3.0,3.0,17.0,15.0,1.0,17.0,2.0,1.0
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,3.2348,87.4687,0.0,4.0,16.3718820861678,100.0,246.20799446106,0.19047619047619,12.0,7.31985731272295,30.33,4.25,1.0,1.0,21.0,20.0,3.0,21.0,0.0,3.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.1886,29.106,0.0,3.0,8.0,30.0,108.055997848511,0.428571428571429,0.0,3.9375,49.74,5.0,0.0,0.0,7.0,8.0,4.0,7.0,0.0,4.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,2.194,45.0654,0.0,0.0,8.1,48.0,122.105997085571,0.0,6.0,2.93877551020408,26.02,1.75,1.0,0.0,10.0,10.0,1.0,10.0,0.0,1.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,-0.7827,18.7931,0.0,0.0,4.16666666666667,26.0,80.0499992370605,0.0,5.0,1.63265306122449,68.32,0.979591836734694,3.0,3.0,6.0,6.0,2.0,6.0,1.0,2.0
+InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,3.6892,63.506,0.0,1.0,11.1111111111111,88.0,202.147994995117,0.0555555555555556,12.0,4.3491124260355,45.82,1.96604938271605,0.0,0.0,18.0,16.0,2.0,18.0,0.0,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,2.5529,26.143,4.0,0.0,5.0,20.0,153.822996139526,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,5.0,0.0,4.0,0.0,0.0
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,1.6086,50.7175,0.0,5.0,14.0625,78.0,241.054996490479,0.3125,5.0,5.55765595463138,145.87,4.42361111111111,0.0,2.0,16.0,16.0,5.0,16.0,1.0,6.0
+InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,4.4764,76.124,0.0,3.0,14.409972299169,88.0,222.185995101929,0.157894736842105,12.0,6.9632,27.96,4.56599286563615,0.0,0.0,19.0,18.0,3.0,19.0,0.0,3.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.8578,48.823,0.0,2.0,11.0769230769231,62.0,176.086996078491,0.153846153846154,6.0,4.48148148148148,91.64,2.72108843537415,0.0,0.0,13.0,13.0,4.0,13.0,0.0,0.0
+InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.279800000000001,67.6688,0.0,5.0,15.0588235294118,82.0,218.146994590759,0.294117647058824,6.0,6.25,77.3,5.0176,4.0,3.0,17.0,17.0,3.0,17.0,0.0,3.0
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.624,20.46,1.0,1.0,3.2,22.0,87.4849977493286,0.2,0.0,1.0,12.53,0.326530612244898,0.0,0.0,5.0,5.0,1.0,5.0,1.0,1.0
+InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,2.05439999999999,313.7822,0.0,8.0,77.353515625,480.0,1168.74997329712,0.0833333333333333,15.0,33.2376543209877,373.94,17.3600968847432,5.0,4.0,96.0,90.0,27.0,96.0,5.0,28.0
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,1.9749,33.532,0.0,3.0,8.0,30.0,106.059997558594,0.428571428571429,0.0,3.9375,45.82,2.8125,0.0,0.0,7.0,8.0,2.0,7.0,0.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,1.3404,26.585,0.0,3.0,7.0,24.0,94.0489978790283,0.5,0.0,4.16666666666667,38.66,6.0,0.0,0.0,6.0,7.0,3.0,6.0,0.0,1.0
+InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,3.5816,81.715,0.0,5.0,16.3718820861678,96.0,252.191994667053,0.238095238095238,12.0,8.44444444444444,53.42,5.05785123966942,0.0,0.0,21.0,20.0,4.0,21.0,1.0,4.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.793,42.484,0.0,0.0,7.63888888888889,56.0,140.096996307373,0.0,11.0,3.1640625,30.21,1.6,0.0,0.0,12.0,11.0,1.0,12.0,1.0,2.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,4.6592,53.1568,5.0,0.0,10.0833333333333,60.0,265.329993247986,0.0,6.0,3.39506172839506,20.23,1.5625,1.0,1.0,12.0,12.0,1.0,12.0,0.0,1.0
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,5.7372,87.652,0.0,0.0,12.5347222222222,120.0,240.219993591309,0.0,24.0,4.75,0.0,1.82082644628099,0.0,0.0,24.0,20.0,0.0,24.0,0.0,0.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,2.4257,48.9822,0.0,1.0,9.09090909090909,52.0,180.213000297546,0.0909090909090909,0.0,3.6,83.27,1.97530864197531,0.0,0.0,11.0,11.0,5.0,11.0,1.0,5.0
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,3.3089,45.912,0.0,1.0,8.1,46.0,120.109996795654,0.1,0.0,3.40828402366864,0.0,2.28571428571429,0.0,0.0,10.0,10.0,0.0,10.0,0.0,0.0
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,4.1304,65.652,0.0,11.0,15.0,56.0,188.144995689392,0.785714285714286,0.0,12.0714285714286,32.67,11.9289940828402,0.0,0.0,14.0,15.0,3.0,14.0,0.0,3.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,3.6541,103.2505,0.0,4.0,23.6586888657648,158.0,420.338994026184,0.129032258064516,12.0,8.859375,172.62,5.43751795461074,1.0,3.0,31.0,29.0,7.0,31.0,0.0,9.0
+InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.372800000000001,92.4687,0.0,0.0,21.7027348394768,148.0,354.20899105072,0.0,0.0,8.02469135802469,106.87,4.02472453641494,2.0,2.0,29.0,27.0,7.0,29.0,3.0,7.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,2.4902,37.827,0.0,3.0,9.0,34.0,118.070997238159,0.375,0.0,4.83950617283951,45.82,3.55555555555556,0.0,0.0,8.0,9.0,2.0,8.0,0.0,0.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,4.9622,58.044,5.0,1.0,11.0769230769231,64.0,277.340992927551,0.0769230769230769,6.0,4.02216066481994,9.23,1.77514792899408,0.0,0.0,13.0,13.0,1.0,13.0,0.0,1.0
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,5.6195,104.9895,6.0,12.0,20.0,86.0,682.492992401123,0.631578947368421,0.0,10.6875,54.57,9.5625,0.0,0.0,19.0,20.0,4.0,19.0,0.0,4.0
+InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,1.3647,41.5945,0.0,2.0,8.1,44.0,150.14199924469,0.2,5.0,4.0,85.75,2.6508875739645,2.0,2.0,10.0,10.0,4.0,10.0,1.0,5.0
+InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,3.8792,82.7168,0.0,0.0,14.5833333333333,126.0,260.206993103027,0.0,0.0,4.74687705456936,37.3,1.92627824019025,1.0,1.0,24.0,21.0,2.0,24.0,0.0,2.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,1.1594,40.0038,0.0,0.0,7.11111111111111,42.0,112.090997695923,0.0,6.0,2.72222222222222,52.04,1.70414201183432,2.0,0.0,9.0,9.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0332,21.638,0.0,0.0,4.16666666666667,24.0,80.0419979095459,0.0,0.0,2.22222222222222,18.46,1.33333333333333,0.0,0.0,6.0,6.0,2.0,6.0,1.0,2.0
+InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,4.1006,67.2338,1.0,2.0,13.4320987654321,84.0,217.157994270325,0.111111111111111,12.0,6.25,32.59,4.0,1.0,1.0,18.0,17.0,2.0,18.0,0.0,2.0
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.8042,40.64,0.0,2.0,8.1,44.0,128.089997291565,0.2,6.0,4.0,32.67,2.28571428571429,0.0,0.0,10.0,10.0,3.0,10.0,0.0,3.0
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.8105,52.2612,0.0,3.0,13.4320987654321,86.0,232.110995292664,0.166666666666667,5.0,5.76,124.22,3.48444444444444,1.0,1.0,18.0,17.0,7.0,18.0,2.0,6.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.622,42.5706,0.0,3.0,6.50887573964497,68.0,177.128000259399,0.230769230769231,0.0,1.83673469387755,50.93,0.587695133149679,0.0,0.0,13.0,11.0,4.0,13.0,3.0,4.0
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,2.8374,61.8308,0.0,3.0,13.4320987654321,86.0,248.178997039795,0.166666666666667,10.0,5.76,145.57,3.48444444444444,1.0,1.0,18.0,17.0,6.0,18.0,2.0,6.0
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,3.139,76.6129,0.0,5.0,15.39,90.0,238.180994033813,0.25,12.0,8.3232,52.32,5.12,1.0,0.0,20.0,19.0,3.0,20.0,0.0,3.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,2.1266,41.816,0.0,2.0,9.09090909090909,50.0,146.080996513367,0.181818181818182,6.0,4.13265306122449,55.05,2.21453287197232,0.0,0.0,11.0,11.0,3.0,11.0,0.0,1.0
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,1.9433,40.598,1.0,2.0,9.09090909090909,50.0,147.087996482849,0.181818181818182,6.0,4.13265306122449,32.67,2.5,0.0,0.0,11.0,11.0,3.0,11.0,0.0,3.0
+InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,5.75040000000001,195.8148,0.0,9.0,45.5253963988175,314.0,820.647989273071,0.147540983606557,24.0,17.40234375,397.28,10.3834990593926,4.0,6.0,61.0,56.0,16.0,61.0,0.0,20.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,-0.1903,20.9001,0.0,0.0,4.0,12.0,72.0920009613037,0.0,0.0,1.33333333333333,88.67,0.0,3.0,2.0,3.0,4.0,3.0,3.0,0.0,3.0
+InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,4.06100000000001,160.3826,1.0,5.0,31.5918367346939,256.0,614.28598690033,0.102040816326531,10.0,11.3126101586284,122.9,4.74542758279783,4.0,4.0,49.0,43.0,8.0,49.0,5.0,8.0
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,2.8345,48.638,0.0,2.0,9.55102040816327,66.0,192.154997825623,0.142857142857143,10.0,4.02216066481994,100.09,2.08333333333333,0.0,0.0,14.0,13.0,3.0,14.0,2.0,3.0
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,-0.5666,22.9322,0.0,1.0,7.11111111111111,42.0,126.05099773407,0.111111111111111,0.0,2.72222222222222,82.33,1.46938775510204,1.0,1.0,9.0,9.0,6.0,9.0,1.0,6.0
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,1.8718,38.2332,0.0,1.0,8.1,42.0,128.089997291565,0.1,0.0,4.7603305785124,32.67,3.11111111111111,0.0,0.0,10.0,10.0,3.0,10.0,1.0,3.0
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,1.5182,12.03,4.0,1.0,6.0,24.0,100.013996124268,0.2,0.0,1.63265306122449,0.0,5.33333333333333,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,3.4564,79.3284,0.0,4.0,15.39,92.0,238.180994033813,0.2,12.0,7.69526627218935,44.48,4.5,1.0,0.0,20.0,19.0,3.0,20.0,0.0,3.0
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,2.3526,68.8984,0.0,0.0,13.005,100.0,226.169994354248,0.0,12.0,4.83555555555556,60.16,1.98347107438017,1.0,0.0,20.0,18.0,3.0,20.0,0.0,3.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,4.6604,61.898,2.0,1.0,10.5155555555556,70.0,215.037994384766,0.0666666666666667,12.0,4.68,0.0,2.75,0.0,0.0,15.0,14.0,0.0,15.0,0.0,0.0
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.8747,33.602,0.0,3.0,8.0,30.0,102.071997642517,0.428571428571429,0.0,3.9375,20.31,2.8125,0.0,0.0,7.0,8.0,2.0,7.0,0.0,2.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.257,17.8328,0.0,1.0,5.0,14.0,68.0309982299805,0.25,0.0,4.0,37.3,4.0,1.0,1.0,4.0,5.0,2.0,4.0,0.0,2.0
+InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,1.8378,46.4932,0.0,2.0,9.55102040816327,64.0,166.118996620178,0.142857142857143,6.0,4.48148148148148,45.56,2.08333333333333,0.0,0.0,14.0,13.0,4.0,14.0,2.0,4.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,-0.1611,33.5824,0.0,4.0,10.0,40.0,142.053997993469,0.444444444444444,0.0,4.7603305785124,114.37,4.48,2.0,2.0,9.0,10.0,7.0,9.0,0.0,5.0
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,1.2951,52.9034,0.0,0.0,9.2421875,78.0,176.137996673584,0.0,15.0,3.53875236294896,56.94,1.546875,2.0,2.0,16.0,14.0,2.0,16.0,3.0,3.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.9222,35.8644,1.0,0.0,6.125,36.0,121.525997161865,0.0,6.0,2.52,26.02,1.8,1.0,0.0,8.0,8.0,1.0,8.0,0.0,1.0
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,4.579,120.8397,0.0,8.0,22.68,138.0,342.291991233826,0.266666666666667,18.0,12.0,13.67,6.76,1.0,1.0,30.0,28.0,1.0,30.0,0.0,1.0
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.4815,40.281,0.0,2.0,10.0833333333333,56.0,162.079996109009,0.166666666666667,6.0,4.296875,85.95,2.77777777777778,0.0,1.0,12.0,12.0,3.0,12.0,0.0,2.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.7077,20.5525,0.0,1.0,5.0,16.0,66.0389986038208,0.25,0.0,2.25,44.08,4.0,2.0,2.0,4.0,5.0,2.0,4.0,0.0,2.0
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,1.4801,33.5942,0.0,1.0,7.11111111111111,40.0,116.078997612,0.111111111111111,0.0,3.2396694214876,32.67,1.70414201183432,0.0,0.0,9.0,9.0,3.0,9.0,1.0,3.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.7614,20.878,0.0,1.0,5.0,14.0,64.0429983139038,0.25,0.0,4.0,17.07,4.0,0.0,0.0,4.0,5.0,1.0,4.0,0.0,1.0
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,1.7829,78.8254,0.0,5.0,15.8790170132325,108.0,266.198994636536,0.217391304347826,16.0,7.51300728407908,79.06,3.50459707950243,2.0,2.0,23.0,21.0,4.0,23.0,2.0,5.0
+InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,1.2942,79.4177,0.0,6.0,14.409972299169,86.0,242.241996765137,0.315789473684211,11.0,7.55555555555556,48.81,4.89795918367347,1.0,1.0,19.0,18.0,2.0,19.0,2.0,3.0
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.4321,28.8315,1.0,4.0,9.0,34.0,129.049997329712,0.5,0.0,4.83950617283951,76.75,3.55555555555556,2.0,2.0,8.0,9.0,5.0,8.0,0.0,5.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,6.4955,85.037,5.0,3.0,15.39,98.0,345.418991088867,0.15,12.0,6.18549346016647,0.0,3.98615916955017,0.0,0.0,20.0,19.0,0.0,20.0,0.0,0.0
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,-1.8507,59.5068,0.0,4.0,15.39,94.0,252.144994735718,0.2,0.0,7.1358024691358,108.2,5.12,4.0,4.0,20.0,19.0,6.0,20.0,2.0,6.0
+InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,2.3943,62.786,0.0,6.0,15.0588235294118,80.0,244.186996459961,0.352941176470588,6.0,6.80529300567108,84.42,5.0176,0.0,0.0,17.0,17.0,6.0,17.0,0.0,6.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,3.9196,103.472,0.0,4.0,23.6586888657648,158.0,420.338994026184,0.129032258064516,12.0,8.859375,172.62,5.25777777777778,1.0,3.0,31.0,29.0,7.0,31.0,0.0,9.0
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,4.3232,159.4301,0.0,10.0,33.884214910454,242.0,568.367985725403,0.204081632653061,16.0,14.6319444444444,118.98,6.43681025275899,2.0,2.0,49.0,44.0,9.0,49.0,3.0,9.0
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,2.6662,50.565,0.0,1.0,9.55102040816327,66.0,168.110996246338,0.0714285714285714,11.0,4.02216066481994,58.71,1.92,0.0,0.0,14.0,13.0,3.0,14.0,1.0,1.0
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.2911,55.2945,0.0,5.0,14.0625,76.0,216.115996360779,0.3125,5.0,6.07438016528926,100.23,3.02972651605232,0.0,0.0,16.0,16.0,8.0,16.0,1.0,9.0
+InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,3.5059,70.7083,0.0,1.0,13.005,98.0,226.169994354248,0.05,12.0,5.17479191438763,49.66,2.4,1.0,1.0,20.0,18.0,3.0,20.0,0.0,3.0
+InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,4.816,89.1756,0.0,4.0,19.3263888888889,116.0,316.252994537354,0.166666666666667,12.0,8.39273356401384,107.7,5.5,2.0,2.0,24.0,23.0,6.0,24.0,0.0,6.0
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,5.3007,79.503,0.0,14.0,18.0,68.0,224.177994728088,0.823529411764706,0.0,15.0588235294118,32.67,15.0,0.0,0.0,17.0,18.0,3.0,17.0,0.0,3.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.5451,29.9423,0.0,4.0,9.0,34.0,126.05099773407,0.5,0.0,4.83950617283951,96.98,3.55555555555556,3.0,3.0,8.0,9.0,6.0,8.0,0.0,6.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.995,31.179,0.0,0.0,5.14285714285714,30.0,84.076997756958,0.0,6.0,2.34375,0.0,1.5,0.0,0.0,7.0,7.0,0.0,7.0,0.0,0.0
+InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,1.1616,92.9477,0.0,0.0,22.2908093278464,132.0,338.209991455078,0.0,0.0,9.46745562130178,94.34,5.51770095793419,2.0,2.0,27.0,26.0,6.0,27.0,2.0,6.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.7317,20.071,0.0,0.0,5.0,16.0,68.0349988937378,0.0,0.0,2.25,41.11,4.0,0.0,0.0,4.0,5.0,2.0,4.0,0.0,2.0
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,2.0432,78.7265,2.0,9.0,17.0526315789474,84.0,285.064992904663,0.473684210526316,6.0,9.8336483931947,43.37,6.81656804733728,0.0,1.0,19.0,19.0,2.0,19.0,0.0,3.0
+InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,2.455,62.9018,0.0,3.0,12.4567474048443,80.0,228.191997528076,0.176470588235294,10.0,5.55765595463138,106.39,3.02972651605232,1.0,1.0,17.0,16.0,6.0,17.0,1.0,7.0
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.7088,30.46,0.0,0.0,5.14285714285714,32.0,108.125,0.0,5.0,1.85185185185185,56.62,0.96,1.0,1.0,7.0,7.0,2.0,7.0,1.0,3.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,2.7624,60.5638,0.0,2.0,11.484375,74.0,190.136995315552,0.125,11.0,5.36507936507936,41.82,2.76543209876543,1.0,1.0,16.0,15.0,3.0,16.0,0.0,3.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.1209,34.2298,0.0,0.0,6.69421487603306,52.0,132.073996543884,0.0,6.0,2.56,38.69,1.2409972299169,1.0,1.0,11.0,10.0,3.0,11.0,1.0,3.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.34,31.452,1.0,0.0,5.14285714285714,30.0,107.518997192383,0.0,6.0,2.34375,0.0,1.5,0.0,0.0,7.0,7.0,0.0,7.0,0.0,0.0
+InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,1.2275,86.6239,0.0,8.0,16.3718820861678,96.0,316.356000900269,0.380952380952381,10.0,8.44444444444444,220.4,5.7315296566077,5.0,3.0,21.0,20.0,9.0,21.0,2.0,11.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-1.51,42.1196,0.0,5.0,10.0,38.0,150.137998580933,0.555555555555556,0.0,5.76,93.07,5.53086419753086,1.0,1.0,9.0,10.0,2.0,9.0,0.0,3.0
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,8.5472,193.9072,0.0,9.0,41.6288088642659,282.0,710.563988685608,0.157894736842105,30.0,18.0697278911565,300.12,10.5024005486968,4.0,3.0,57.0,52.0,14.0,57.0,0.0,16.0
+InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,1.7483,98.3364,0.0,8.0,20.7270408163265,128.0,330.241992950439,0.285714285714286,11.0,11.1111111111111,79.87,6.84297520661157,3.0,3.0,28.0,26.0,4.0,28.0,2.0,5.0
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.4597,60.5334,0.0,3.0,11.484375,72.0,232.244998931885,0.1875,0.0,5.915,82.33,3.5,0.0,0.0,16.0,15.0,6.0,16.0,2.0,6.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,1.7485,25.011,0.0,1.0,5.0,16.0,60.0549983978271,0.25,0.0,2.25,0.0,4.0,0.0,0.0,4.0,5.0,0.0,4.0,0.0,0.0
+InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,-0.240499999999999,78.0545,0.0,0.0,17.8112,130.0,302.176992416382,0.0,0.0,6.06375,97.5,2.80612244897959,3.0,3.0,25.0,23.0,6.0,25.0,3.0,6.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.194,45.0654,0.0,0.0,8.1,48.0,122.105997085571,0.0,6.0,2.93877551020408,26.02,1.75,1.0,0.0,10.0,10.0,1.0,10.0,0.0,1.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.693,21.963,0.0,2.0,6.0,20.0,80.0419979095459,0.4,0.0,3.2,26.3,5.33333333333333,0.0,0.0,5.0,6.0,2.0,5.0,0.0,2.0
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,-6.879,34.7782,0.0,6.0,13.0,54.0,182.066995620728,0.5,0.0,6.45333333333333,124.83,8.33333333333333,1.0,4.0,12.0,13.0,3.0,12.0,0.0,6.0
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.6035,57.6404,0.0,0.0,10.1730103806228,84.0,188.148996353149,0.0,15.0,3.7856,56.94,1.64571428571429,2.0,2.0,17.0,15.0,2.0,17.0,3.0,3.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,1.552,29.097,3.0,4.0,10.0,42.0,149.050995826721,0.444444444444444,0.0,4.0,32.67,5.53086419753086,0.0,0.0,9.0,10.0,3.0,9.0,0.0,3.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,-1.0504,38.6783,0.0,4.0,11.0,44.0,148.076996803284,0.4,0.0,5.625,75.96,7.90123456790123,1.0,2.0,10.0,11.0,4.0,10.0,0.0,5.0
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,1.5092,70.3366,3.0,9.0,19.047619047619,98.0,289.155993461609,0.428571428571429,5.0,9.20918367346939,113.04,9.58579881656805,5.0,5.0,21.0,21.0,5.0,21.0,1.0,6.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.3524,43.1368,3.0,0.0,8.1,48.0,194.423995018005,0.0,6.0,2.93877551020408,20.23,1.75,1.0,1.0,10.0,10.0,1.0,10.0,0.0,1.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,-0.0667,15.576,0.0,0.0,3.2,22.0,68.0309982299805,0.0,0.0,1.0,26.3,0.444444444444444,0.0,0.0,5.0,5.0,2.0,5.0,1.0,2.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,2.4371,60.7471,0.0,0.0,10.1730103806228,84.0,186.152996063232,0.0,15.0,3.7856,55.43,1.64571428571429,3.0,3.0,17.0,15.0,1.0,17.0,2.0,1.0
+InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,1.327,66.6002,0.0,1.0,13.9591836734694,106.0,242.172994613647,0.0476190476190476,6.0,5.080078125,77.54,2.49215792320173,2.0,2.0,21.0,19.0,5.0,21.0,2.0,5.0
+InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,1.5576,95.0484,0.0,2.0,19.3222354340071,154.0,332.225991249084,0.0689655172413793,0.0,6.25,94.83,2.48601989116157,3.0,3.0,29.0,26.0,5.0,29.0,0.0,5.0
+InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,3.182,68.9229,0.0,2.0,13.9591836734694,102.0,266.216996192932,0.0952380952380952,11.0,5.78,118.68,2.88,2.0,2.0,21.0,19.0,5.0,21.0,2.0,4.0
+InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,3.6913,91.5052,0.0,3.0,17.4156378600823,130.0,328.267994880676,0.111111111111111,16.0,7.70914127423823,112.31,3.75887573964497,0.0,0.0,27.0,24.0,6.0,27.0,3.0,5.0
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,-3.0218,15.5826,0.0,1.0,5.0,16.0,70.0269985198975,0.25,0.0,2.25,67.77,4.0,1.0,1.0,4.0,5.0,1.0,4.0,0.0,2.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.1599,36.767,0.0,1.0,8.1,48.0,134.073997497559,0.1,5.0,2.93877551020408,63.64,1.55017301038062,0.0,0.0,10.0,10.0,3.0,10.0,1.0,2.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,5.8616,92.452,11.0,0.0,13.44,164.0,510.092987060547,0.0,0.0,2.22222222222222,0.0,0.473372781065089,0.0,0.0,25.0,21.0,0.0,25.0,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.2294,19.482,0.0,1.0,5.0,16.0,68.0349988937378,0.25,0.0,2.25,32.67,4.0,0.0,0.0,4.0,5.0,3.0,4.0,0.0,3.0
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.7793,48.6675,0.0,3.0,11.0,50.0,161.059998512268,0.3,0.0,3.6,36.6,1.97530864197531,0.0,0.0,10.0,11.0,4.0,10.0,0.0,4.0
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0689000000000001,45.3086,0.0,3.0,11.0769230769231,60.0,172.106997489929,0.230769230769231,5.0,5.0242214532872,99.73,3.32409972299169,2.0,1.0,13.0,13.0,6.0,13.0,1.0,6.0
+InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,5.41540000000001,171.9546,2.0,13.0,35.3107638888889,240.0,601.291984558105,0.270833333333333,6.0,14.6319444444444,104.14,6.95155709342561,2.0,2.0,48.0,44.0,7.0,48.0,0.0,7.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.04356,55.912,4.0,0.0,12.0714285714286,68.0,265.913993835449,0.0,6.0,4.68,47.58,2.02040816326531,0.0,0.0,14.0,14.0,2.0,14.0,0.0,2.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,-0.2686,40.7296,0.0,5.0,11.0,44.0,148.076996803284,0.5,0.0,5.625,73.13,6.4,2.0,2.0,10.0,11.0,5.0,10.0,0.0,5.0
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,3.3698,60.178,0.0,1.0,10.1730103806228,84.0,190.136995315552,0.0588235294117647,11.0,3.7856,45.82,1.55555555555556,0.0,0.0,17.0,15.0,2.0,17.0,0.0,0.0
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.1149,45.2376,1.0,6.0,12.0,46.0,185.525996208191,0.545454545454545,0.0,7.63888888888889,85.49,5.32544378698225,2.0,2.0,11.0,12.0,6.0,11.0,0.0,6.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.5157,21.9815,0.0,2.0,6.0,20.0,82.0379981994629,0.4,0.0,3.2,53.31,5.33333333333333,2.0,2.0,5.0,6.0,3.0,5.0,0.0,3.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.7952,20.031,0.0,1.0,3.2,22.0,64.0429983139038,0.2,0.0,1.0,12.53,0.326530612244898,0.0,0.0,5.0,5.0,1.0,5.0,1.0,1.0
+InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,4.3926,96.5842,2.0,5.0,19.7530864197531,128.0,363.114991188049,0.185185185185185,12.0,9.27392257121987,63.68,5.04166666666667,1.0,1.0,27.0,25.0,4.0,27.0,1.0,4.0
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,1.8856,37.3062,0.0,2.0,8.1,44.0,132.077997207642,0.2,6.0,4.0,61.69,2.28571428571429,2.0,2.0,10.0,10.0,4.0,10.0,0.0,4.0
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.4091,25.3732,0.0,1.0,6.125,34.0,108.055997848511,0.125,0.0,3.11111111111111,41.9,1.8,0.0,0.0,8.0,8.0,4.0,8.0,1.0,4.0
+InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,5.5532,91.105,0.0,0.0,13.44,126.0,252.230993270874,0.0,21.0,5.0,0.0,1.92627824019025,0.0,0.0,25.0,21.0,0.0,25.0,0.0,0.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,2.2021,46.095,0.0,3.0,10.0833333333333,54.0,158.095996856689,0.25,6.0,4.88888888888889,62.1,2.77777777777778,0.0,0.0,12.0,12.0,5.0,12.0,0.0,5.0
+InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,-1.0058,53.1826,0.0,3.0,10.88,102.0,218.150995254517,0.15,0.0,3.74609781477627,43.17,1.41964689904934,0.0,0.0,20.0,17.0,5.0,20.0,3.0,5.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,1.7617,40.611,0.0,5.0,10.0,38.0,128.085996627808,0.555555555555556,0.0,5.76,26.3,7.0,0.0,0.0,9.0,10.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,3.9848,64.4168,3.0,4.0,16.3718820861678,104.0,303.17699432373,0.19047619047619,10.0,6.40582726326743,132.68,4.25,1.0,1.0,21.0,20.0,5.0,21.0,2.0,5.0
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,2.8514,62.8682,3.0,2.0,12.4567474048443,86.0,292.5299949646,0.117647058823529,0.0,4.3491124260355,62.68,2.48828125,0.0,0.0,17.0,16.0,4.0,17.0,1.0,4.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,-0.00140000000000001,12.7598,0.0,0.0,3.0,6.0,40.0209989547729,0.0,0.0,2.0,20.23,0.0,1.0,1.0,2.0,3.0,1.0,2.0,0.0,1.0
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.2374,87.1925,0.0,1.0,19.7530864197531,134.0,326.198991775513,0.037037037037037,0.0,7.935,97.5,3.70408163265306,3.0,3.0,27.0,25.0,6.0,27.0,3.0,6.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.518,60.7028,0.0,1.0,10.5155555555556,70.0,172.14599609375,0.0666666666666667,12.0,4.68,52.04,2.75,2.0,0.0,15.0,14.0,2.0,15.0,0.0,2.0
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,5.1616,199.1444,0.0,9.0,47.4784580498866,326.0,852.645988464355,0.142857142857143,24.0,17.8752,437.74,10.52734375,6.0,8.0,63.0,58.0,18.0,63.0,0.0,22.0
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,3.7987,93.7375,0.0,2.0,16.84375,114.0,270.22999382019,0.0833333333333333,12.0,7.71349862258953,75.89,4.30839002267574,3.0,1.0,24.0,22.0,3.0,24.0,0.0,3.0
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,1.3906,27.6895,0.0,0.0,5.14285714285714,30.0,90.0609979629517,0.0,0.0,2.34375,32.59,1.18518518518519,1.0,1.0,7.0,7.0,2.0,7.0,0.0,2.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.6433,61.7828,0.0,2.0,11.484375,74.0,188.144995689392,0.125,12.0,5.36507936507936,61.27,3.5,2.0,0.0,16.0,15.0,3.0,16.0,0.0,3.0
+InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,3.1768,64.6844,0.0,1.0,11.1111111111111,88.0,202.147994995117,0.0555555555555556,15.0,4.3491124260355,48.39,1.86121256391527,1.0,0.0,18.0,16.0,2.0,18.0,1.0,3.0
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,3.5061,60.818,0.0,3.0,11.484375,72.0,188.144995689392,0.1875,12.0,5.915,32.67,2.98224852071006,0.0,0.0,16.0,15.0,3.0,16.0,0.0,2.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,2.0042,52.7728,0.0,0.0,8.59171597633136,62.0,148.123996734619,0.0,11.0,3.39506172839506,52.04,1.5625,2.0,0.0,13.0,12.0,2.0,13.0,0.0,2.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.2465,25.1865,0.0,1.0,6.0,20.0,78.0499982833862,0.2,0.0,3.2,32.59,3.0,1.0,1.0,5.0,6.0,2.0,5.0,0.0,2.0
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,3.0496,84.9705,0.0,4.0,16.3718820861678,100.0,248.199994087219,0.19047619047619,12.0,7.31985731272295,23.55,4.25,0.0,0.0,21.0,20.0,3.0,21.0,0.0,3.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.2052,11.738,0.0,0.0,3.0,6.0,40.0209989547729,0.0,0.0,2.0,17.07,0.0,0.0,0.0,2.0,3.0,1.0,2.0,0.0,1.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,2.1072,21.219,3.0,0.0,5.0,20.0,113.925996780396,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,5.0,0.0,4.0,0.0,0.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,1.5424,48.5958,0.0,8.0,12.0,44.0,156.099996566772,0.727272727272727,0.0,9.09090909090909,52.9,7.43801652892562,1.0,1.0,11.0,12.0,4.0,11.0,0.0,4.0
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,1.0488,64.9436,0.0,6.0,14.0625,72.0,202.151995658875,0.375,6.0,7.35,53.16,5.26446280991736,3.0,3.0,16.0,16.0,4.0,16.0,0.0,4.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.7526,40.769,0.0,1.0,7.11111111111111,40.0,110.094997406006,0.111111111111111,6.0,3.2396694214876,3.24,2.0,0.0,0.0,9.0,9.0,1.0,9.0,0.0,1.0
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,2.5478,58.808,0.0,1.0,11.1111111111111,88.0,208.127994537354,0.0555555555555556,15.0,4.3491124260355,52.58,1.86121256391527,0.0,0.0,18.0,16.0,2.0,18.0,2.0,4.0
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.6486,33.0535,0.0,4.0,9.0,34.0,122.062997817993,0.5,0.0,4.83950617283951,76.75,3.55555555555556,2.0,2.0,8.0,9.0,5.0,8.0,0.0,5.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,1.1462,35.197,0.0,5.0,10.0,38.0,136.065997123718,0.555555555555556,0.0,5.76,58.97,3.70247933884298,0.0,0.0,9.0,10.0,5.0,9.0,0.0,5.0
+InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,3.6422,71.0437,0.0,4.0,14.409972299169,90.0,256.201996803284,0.210526315789474,10.0,6.43786982248521,124.48,3.99583766909469,1.0,1.0,19.0,18.0,5.0,19.0,2.0,5.0
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,1.8128,100.4916,1.0,5.0,22.68,146.0,385.673990249634,0.166666666666667,12.0,9.87128177393186,119.25,5.3890306122449,2.0,3.0,30.0,28.0,6.0,30.0,1.0,7.0
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,-1.0472,31.5176,0.0,4.0,9.0,34.0,124.054997444153,0.5,0.0,4.83950617283951,73.13,4.5,2.0,2.0,8.0,9.0,5.0,8.0,0.0,5.0
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,1.2375,60.9574,0.0,0.0,11.1111111111111,90.0,202.155996322632,0.0,15.0,4.03292181069959,70.35,1.76454293628809,2.0,2.0,18.0,16.0,3.0,18.0,2.0,4.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.7472,44.1926,2.0,4.0,9.0,36.0,251.860996246338,0.5,0.0,3.92,40.46,2.0,2.0,2.0,8.0,9.0,2.0,8.0,0.0,2.0
+InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,2.5807,98.0576,0.0,7.0,19.7530864197531,128.0,344.266994476318,0.259259259259259,16.0,9.27392257121987,143.54,4.6464,2.0,2.0,27.0,25.0,7.0,27.0,2.0,6.0
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.1736,43.2324,0.0,2.0,10.5155555555556,72.0,192.089996337891,0.133333333333333,10.0,4.24489795918367,124.63,2.34319526627219,2.0,2.0,15.0,14.0,4.0,15.0,2.0,4.0
+InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,0.648,51.7322,0.0,3.0,12.4567474048443,80.0,216.111995697021,0.176470588235294,5.0,5.55765595463138,107.15,3.25,1.0,1.0,17.0,16.0,6.0,17.0,2.0,5.0
+InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,1.5084,102.4009,0.0,3.0,25.2622222222222,146.0,378.230990409851,0.1,0.0,11.0394808004327,100.41,6.49108367626886,1.0,1.0,30.0,29.0,7.0,30.0,2.0,7.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.69598,15.81,0.0,0.0,4.0,10.0,50.0399990081787,0.0,0.0,3.0,23.79,4.0,0.0,0.0,3.0,4.0,1.0,3.0,0.0,1.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.9249,25.19,1.0,1.0,5.0,16.0,83.496997833252,0.25,0.0,2.25,0.0,4.0,0.0,0.0,4.0,5.0,0.0,4.0,0.0,0.0
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,2.2471,51.0484,0.0,2.0,10.5155555555556,72.0,206.161997795105,0.133333333333333,10.0,4.24489795918367,126.84,2.34319526627219,2.0,2.0,15.0,14.0,3.0,15.0,2.0,3.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.2774,37.4064,0.0,1.0,7.11111111111111,40.0,114.082997322083,0.111111111111111,6.0,3.2396694214876,35.25,1.70414201183432,1.0,0.0,9.0,9.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,-4.0104,69.7788,0.0,9.0,19.047619047619,96.0,288.134994506836,0.428571428571429,6.0,9.9039780521262,169.77,5.0,6.0,6.0,21.0,21.0,12.0,21.0,1.0,12.0
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,3.1476,80.8015,0.0,3.0,16.3718820861678,98.0,254.183994293213,0.142857142857143,6.0,7.85204081632653,74.05,5.37890625,2.0,2.0,21.0,20.0,5.0,21.0,0.0,5.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,4.5205,70.269,0.0,12.0,16.0,60.0,200.155995368958,0.8,0.0,13.0666666666667,32.67,13.0,0.0,0.0,15.0,16.0,3.0,15.0,0.0,3.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.464,21.44,2.0,1.0,4.0,10.0,94.9279975891113,0.333333333333333,0.0,3.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,1.721,62.7916,0.0,0.0,14.409972299169,96.0,236.137993812561,0.0,0.0,5.17479191438763,83.83,2.28435455086258,2.0,2.0,19.0,18.0,5.0,19.0,1.0,5.0
+InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,1.5788,64.7434,0.0,0.0,13.9591836734694,106.0,248.148993492126,0.0,12.0,5.080078125,94.83,2.08601177003169,3.0,3.0,21.0,19.0,5.0,21.0,0.0,5.0
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.5341,58.4254,0.0,0.0,10.1730103806228,84.0,188.148996353149,0.0,15.0,3.7856,57.46,1.55555555555556,2.0,2.0,17.0,15.0,2.0,17.0,2.0,3.0
+InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,1.2413,88.0927,0.0,7.0,17.3553719008264,100.0,262.206994056702,0.318181818181818,12.0,9.20918367346939,29.8,5.9504132231405,1.0,1.0,22.0,21.0,3.0,22.0,1.0,3.0
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,5.9672,71.918,4.0,1.0,12.4567474048443,82.0,285.943992614746,0.0588235294117647,12.0,5.10416666666667,0.0,2.83111111111111,0.0,0.0,17.0,16.0,0.0,17.0,0.0,0.0
+InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.317300000000001,87.2165,0.0,1.0,19.7530864197531,134.0,326.198991775513,0.037037037037037,0.0,7.935,97.5,3.70408163265306,3.0,3.0,27.0,25.0,6.0,27.0,3.0,6.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.8676,28.9052,0.0,1.0,6.125,34.0,104.067997932434,0.125,0.0,3.11111111111111,32.67,1.8,0.0,0.0,8.0,8.0,3.0,8.0,1.0,3.0
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,4.3374,83.611,1.0,5.0,17.3553719008264,106.0,287.636992454529,0.227272727272727,12.0,7.51300728407908,35.53,4.73338203067933,0.0,0.0,22.0,21.0,3.0,22.0,0.0,3.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-0.3149,35.8906,0.0,2.0,8.1,44.0,130.085997581482,0.2,6.0,4.0,68.01,2.28571428571429,2.0,1.0,10.0,10.0,4.0,10.0,1.0,4.0
+InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,8.3504,196.6482,0.0,12.0,41.1694101508916,264.0,670.577987670898,0.222222222222222,24.0,18.5562130177515,140.65,11.2753019575177,0.0,2.0,54.0,50.0,6.0,54.0,0.0,8.0
+InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.136600000000001,89.6208,0.0,1.0,20.7270408163265,142.0,342.197991371155,0.0357142857142857,0.0,7.78799351000541,122.49,3.68,2.0,2.0,28.0,26.0,7.0,28.0,3.0,7.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,4.2066,118.6129,0.0,5.0,28.0193905817175,196.0,524.424993515015,0.131578947368421,17.0,10.285,238.2,6.02770083102493,1.0,4.0,38.0,35.0,9.0,38.0,0.0,12.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.7579,35.135,0.0,1.0,5.76,46.0,112.086997032166,0.1,6.0,2.31952662721893,12.53,0.996539792387543,0.0,0.0,10.0,9.0,1.0,10.0,1.0,1.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.6209,54.7514,1.0,2.0,12.0714285714286,64.0,201.575996398926,0.142857142857143,6.0,5.77777777777778,69.19,4.38781163434903,2.0,2.0,14.0,14.0,3.0,14.0,1.0,3.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,-0.7802,51.6152,2.0,5.0,12.0,50.0,295.869995117188,0.454545454545455,0.0,5.61224489795918,80.92,3.515625,4.0,4.0,11.0,12.0,4.0,11.0,0.0,4.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.4008,34.6588,0.0,1.0,7.11111111111111,40.0,116.074996948242,0.111111111111111,6.0,3.2396694214876,29.46,2.0,1.0,1.0,9.0,9.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,3.7262,78.9475,1.0,4.0,16.3718820861678,100.0,273.633993148804,0.19047619047619,12.0,7.31985731272295,53.31,3.81440443213296,2.0,2.0,21.0,20.0,3.0,21.0,0.0,3.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,2.1489,25.284,1.0,0.0,5.0,16.0,83.496997833252,0.0,0.0,2.25,0.0,4.0,0.0,0.0,4.0,5.0,0.0,4.0,0.0,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,2.57,47.184,0.0,7.0,11.0,40.0,140.10099697113,0.7,0.0,8.1,32.67,6.4,0.0,0.0,10.0,11.0,3.0,10.0,0.0,3.0
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,-1.0124,24.9906,0.0,4.0,7.0,22.0,96.040997505188,0.666666666666667,0.0,6.0,49.69,6.0,2.0,2.0,6.0,7.0,3.0,6.0,0.0,3.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0001,43.5046,0.0,1.0,9.09090909090909,50.0,142.09299659729,0.0909090909090909,6.0,4.13265306122449,52.82,3.26530612244898,2.0,2.0,11.0,11.0,3.0,11.0,0.0,3.0
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.8494,49.5606,1.0,5.0,13.0,54.0,197.536995887756,0.416666666666667,0.0,6.45333333333333,85.49,5.33333333333333,2.0,2.0,12.0,13.0,6.0,12.0,0.0,6.0
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,2.6932,53.0088,0.0,3.0,11.0769230769231,58.0,166.114995956421,0.230769230769231,6.0,5.671875,41.82,4.1522491349481,1.0,1.0,13.0,13.0,3.0,13.0,0.0,3.0
+InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,2.3888,75.9972,1.0,3.0,17.3553719008264,110.0,313.67699432373,0.136363636363636,6.0,6.62993572084481,85.89,3.85484830458061,0.0,1.0,22.0,21.0,4.0,22.0,1.0,5.0
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.489099999999999,57.1356,0.0,10.0,14.0,52.0,178.125995635986,0.769230769230769,0.0,11.0769230769231,67.77,13.0909090909091,1.0,1.0,13.0,14.0,1.0,13.0,0.0,2.0
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,4.168,71.387,0.0,3.0,13.4320987654321,82.0,210.174995422363,0.166666666666667,12.0,6.80529300567108,27.96,4.30178326474623,0.0,0.0,18.0,17.0,3.0,18.0,0.0,3.0
+InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,1.4666,42.4868,0.0,2.0,10.5155555555556,72.0,194.08199596405,0.133333333333333,10.0,4.24489795918367,118.11,2.34319526627219,1.0,1.0,15.0,14.0,5.0,15.0,2.0,5.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.851,35.2668,0.0,0.0,6.125,36.0,100.079998016357,0.0,6.0,2.52,52.04,1.48760330578512,2.0,0.0,8.0,8.0,2.0,8.0,0.0,2.0
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,3.2375,108.5327,0.0,9.0,22.2908093278464,128.0,322.257991790771,0.333333333333333,12.0,10.518626734843,30.74,5.51770095793419,1.0,1.0,27.0,26.0,2.0,27.0,0.0,2.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,1.1186,37.6945,0.0,4.0,10.0,40.0,134.073997497559,0.444444444444444,0.0,4.7603305785124,76.75,4.48,2.0,2.0,9.0,10.0,5.0,9.0,0.0,5.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.0921,24.0955,0.0,1.0,5.14285714285714,30.0,92.0529975891113,0.142857142857143,5.0,2.34375,30.21,1.18518518518519,0.0,0.0,7.0,7.0,1.0,7.0,1.0,2.0
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,-0.1265,78.3026,2.0,8.0,17.0526315789474,86.0,287.06099319458,0.421052631578947,6.0,9.03125,71.01,5.87755102040816,1.0,1.0,19.0,19.0,2.0,19.0,0.0,3.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.3218,41.779,0.0,0.0,8.1,50.0,124.097996711731,0.0,0.0,2.56,17.07,2.28571428571429,0.0,0.0,10.0,10.0,1.0,10.0,0.0,1.0
+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,5.8558,106.4566,0.0,4.0,24.638671875,164.0,432.34999370575,0.125,17.0,9.0944,176.11,5.50676378772112,1.0,3.0,32.0,30.0,7.0,32.0,0.0,9.0
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.5641,68.704,6.0,2.0,15.39,112.0,384.812990188599,0.1,0.0,4.01388888888889,80.26,1.36979785969084,0.0,2.0,20.0,19.0,2.0,20.0,0.0,4.0
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,2.0429,46.9985,0.0,7.0,12.0,46.0,158.095996856689,0.636363636363636,0.0,7.63888888888889,76.75,6.25,2.0,2.0,11.0,12.0,5.0,11.0,0.0,5.0
+InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,-2.3458,52.2264,0.0,7.0,15.0,62.0,204.100996017456,0.5,0.0,8.18685121107266,133.03,6.9757785467128,2.0,2.0,14.0,15.0,6.0,14.0,0.0,7.0
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,3.4349,59.2462,0.0,1.0,11.484375,80.0,188.144995689392,0.0625,6.0,4.10763888888889,32.67,1.96875,0.0,0.0,16.0,15.0,3.0,16.0,1.0,3.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,2.422,48.3604,0.0,0.0,7.63888888888889,56.0,134.116996765137,0.0,11.0,3.1640625,26.02,1.6,1.0,0.0,12.0,11.0,1.0,12.0,0.0,1.0
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,3.0257,61.716,0.0,2.0,12.0554016620499,92.0,222.138995170593,0.105263157894737,15.0,4.93827160493827,76.26,2.29072315558802,0.0,0.0,19.0,17.0,3.0,19.0,3.0,3.0
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,10.4663,186.725,2.0,14.0,35.3107638888889,236.0,585.339984893799,0.291666666666667,6.0,15.48,29.54,7.84765625,0.0,0.0,48.0,44.0,3.0,48.0,0.0,3.0
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,-2.8439,58.58,0.0,8.0,18.0,78.0,250.101994514465,0.470588235294118,0.0,8.99173553719008,163.25,5.68047337278106,5.0,5.0,17.0,18.0,10.0,17.0,0.0,10.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,3.7177,92.762,0.0,13.0,20.3136,110.0,308.203991889954,0.52,6.0,12.3688888888889,46.15,7.42439737034332,0.0,0.0,25.0,24.0,5.0,25.0,1.0,5.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.7015,24.3822,0.0,1.0,5.14285714285714,30.0,92.0569982528687,0.142857142857143,0.0,2.34375,32.67,1.18518518518519,0.0,0.0,7.0,7.0,3.0,7.0,1.0,3.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.6331,25.4672,0.0,1.0,6.125,34.0,108.055997848511,0.125,0.0,3.11111111111111,41.9,1.8,0.0,0.0,8.0,8.0,4.0,8.0,1.0,4.0
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,3.8223,61.3182,0.0,1.0,13.0666666666667,62.0,188.144995689392,0.0666666666666667,0.0,9.2421875,32.67,6.9757785467128,0.0,0.0,15.0,15.0,3.0,15.0,1.0,3.0
+InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.735799999999999,70.2988,2.0,5.0,16.84375,116.0,294.179993629456,0.208333333333333,16.0,7.26643598615917,81.65,4.11032990805841,1.0,1.0,24.0,22.0,5.0,24.0,2.0,7.0
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,1.1273,48.6152,0.0,4.0,12.0714285714286,64.0,192.089996337891,0.285714285714286,5.0,5.77777777777778,127.43,4.38781163434903,3.0,3.0,14.0,14.0,6.0,14.0,1.0,5.0
+InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,1.7786,64.4639,0.0,3.0,14.409972299169,90.0,230.161994934082,0.157894736842105,6.0,6.43786982248521,52.98,3.32179930795848,0.0,0.0,19.0,18.0,5.0,19.0,1.0,5.0
+InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,2.7788,77.1466,0.0,4.0,18.3402646502836,110.0,296.157994270325,0.173913043478261,11.0,8.203125,162.81,5.55149744338934,2.0,2.0,23.0,22.0,9.0,23.0,2.0,8.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,3.8248,70.7228,2.0,1.0,12.4567474048443,82.0,243.05199432373,0.0588235294117647,12.0,5.10416666666667,52.04,2.83111111111111,2.0,0.0,17.0,16.0,2.0,17.0,0.0,2.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,2.4264,40.001,0.0,1.0,8.1,46.0,130.081996917725,0.1,6.0,3.40828402366864,45.82,2.28571428571429,0.0,0.0,10.0,10.0,2.0,10.0,0.0,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,6.223,97.546,12.0,0.0,14.3520710059172,172.0,545.545986175537,0.0,0.0,2.33333333333333,0.0,0.478710002519526,0.0,0.0,26.0,22.0,0.0,26.0,0.0,0.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0883,61.431,0.0,2.0,13.4320987654321,88.0,220.142994880676,0.111111111111111,11.0,5.32544378698225,75.02,2.56,0.0,1.0,18.0,17.0,3.0,18.0,2.0,5.0
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,2.1201,56.4481,0.0,3.0,11.484375,76.0,220.168997764587,0.1875,10.0,4.88842975206612,138.14,2.57142857142857,2.0,1.0,16.0,15.0,5.0,16.0,2.0,5.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.7355,26.83,0.0,3.0,7.0,24.0,92.0529975891113,0.5,0.0,4.16666666666667,26.3,3.84,0.0,0.0,6.0,7.0,2.0,6.0,0.0,2.0
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,-0.0213,40.1947,2.0,4.0,8.0,28.0,144.96799659729,0.571428571428571,0.0,5.14285714285714,4.44,5.0,1.0,1.0,7.0,8.0,0.0,7.0,0.0,0.0
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,-1.0456,31.5396,0.0,5.0,9.0,32.0,124.054997444153,0.625,0.0,6.125,73.13,4.5,2.0,2.0,8.0,9.0,5.0,8.0,0.0,5.0
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,-3.49139999999999,170.6585,0.0,31.0,50.0,226.0,662.365983009338,0.63265306122449,0.0,27.5625,301.45,24.1229672532858,4.0,7.0,49.0,50.0,11.0,49.0,0.0,15.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,-0.491,40.6576,0.0,6.0,11.0,42.0,148.076996803284,0.6,0.0,6.69421487603306,73.13,5.28925619834711,2.0,2.0,10.0,11.0,5.0,10.0,0.0,5.0
+InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,4.45,92.264,0.0,2.0,17.4156378600823,140.0,300.2279920578,0.0740740740740741,0.0,6.02055164954029,43.37,2.64412070759625,0.0,0.0,27.0,24.0,3.0,27.0,0.0,3.0
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,6.1982,73.072,4.0,0.0,13.005,100.0,317.94199180603,0.0,12.0,4.83555555555556,18.46,2.4,0.0,0.0,20.0,18.0,2.0,20.0,1.0,2.0
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,3.5692,79.5614,2.0,0.0,13.9591836734694,106.0,373.966993331909,0.0,12.0,5.080078125,60.16,2.08601177003169,1.0,0.0,21.0,19.0,3.0,21.0,0.0,3.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.4709,30.9488,0.0,0.0,6.125,36.0,124.123999595642,0.0,6.0,2.52,84.81,1.8,2.0,2.0,8.0,8.0,4.0,8.0,1.0,4.0
+InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,-2.0775,67.052,1.0,6.0,18.05,94.0,297.565993309021,0.3,0.0,8.44444444444444,155.41,4.49632653061224,5.0,5.0,20.0,20.0,10.0,20.0,1.0,10.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.3176,30.018,0.0,2.0,7.0,22.0,88.0649976730347,0.333333333333333,0.0,6.0,17.07,6.0,0.0,0.0,6.0,7.0,1.0,6.0,0.0,1.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.47078,23.788,0.0,2.0,7.0,24.0,94.0529985427856,0.333333333333333,0.0,4.16666666666667,56.46,2.66666666666667,0.0,0.0,6.0,7.0,4.0,6.0,0.0,4.0
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.6195,24.099,0.0,2.0,6.0,20.0,80.0459985733032,0.4,0.0,3.2,32.67,3.0,0.0,0.0,5.0,6.0,3.0,5.0,0.0,3.0
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,2.2551,68.6375,2.0,4.0,14.409972299169,98.0,275.045992851257,0.210526315789474,6.0,4.83555555555556,49.36,2.96296296296296,0.0,1.0,19.0,18.0,2.0,19.0,0.0,3.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,3.1682,58.1324,0.0,0.0,9.2421875,78.0,174.13799571991,0.0,15.0,3.53875236294896,39.16,1.546875,1.0,0.0,16.0,14.0,1.0,16.0,1.0,2.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.2629,22.849,0.0,1.0,6.0,22.0,84.0339984893799,0.2,0.0,2.22222222222222,49.06,3.0,0.0,0.0,5.0,6.0,3.0,5.0,0.0,1.0
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,4.4678,86.1335,1.0,9.0,19.047619047619,98.0,311.680994033813,0.428571428571429,6.0,9.20918367346939,63.97,7.705112960761,0.0,0.0,21.0,21.0,4.0,21.0,0.0,4.0
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,1.5062,82.8967,0.0,6.0,16.3718820861678,98.0,248.199994087219,0.285714285714286,12.0,7.85204081632653,26.56,4.49632653061224,1.0,1.0,21.0,20.0,2.0,21.0,1.0,2.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.4927,43.7868,0.0,5.0,12.0,48.0,162.083996772766,0.454545454545455,0.0,6.50887573964497,82.33,5.32544378698225,1.0,1.0,11.0,12.0,6.0,11.0,0.0,6.0
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,1.5889,60.1683,0.0,4.0,13.4320987654321,84.0,222.138995170593,0.222222222222222,11.0,6.25,95.27,3.72889417360285,3.0,3.0,18.0,17.0,4.0,18.0,1.0,6.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,1.3824,19.482,2.0,0.0,4.0,10.0,94.9279975891113,0.0,0.0,3.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,8.2844,182.3212,0.0,11.0,38.2360630526721,248.0,632.548988342285,0.215686274509804,24.0,17.4798273597298,137.41,10.5217391304348,0.0,2.0,51.0,47.0,5.0,51.0,0.0,7.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,4.1754,119.2899,0.0,5.0,28.0193905817175,196.0,524.424993515015,0.131578947368421,17.0,10.285,238.2,6.02770083102493,1.0,4.0,38.0,35.0,9.0,38.0,0.0,12.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.8219,56.9714,2.0,5.0,12.0714285714286,64.0,245.968996047974,0.357142857142857,0.0,5.77777777777778,51.38,3.27272727272727,1.0,1.0,14.0,14.0,4.0,14.0,1.0,4.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,2.1438,46.466,0.0,2.0,8.59171597633136,60.0,152.107995986938,0.153846153846154,6.0,3.80622837370242,18.46,1.8595041322314,0.0,0.0,13.0,12.0,2.0,13.0,1.0,2.0
+InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,0.6506,61.4452,0.0,5.0,15.39,94.0,256.132994651794,0.25,5.0,7.1358024691358,115.1,3.98615916955017,1.0,1.0,20.0,19.0,7.0,20.0,2.0,6.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.5772,35.5914,0.0,0.0,6.125,36.0,98.0839977264404,0.0,6.0,2.52,26.02,1.48760330578512,1.0,0.0,8.0,8.0,1.0,8.0,0.0,1.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,-0.3277,25.772,0.0,1.0,6.125,36.0,108.055997848511,0.125,0.0,2.52,52.9,1.48760330578512,1.0,1.0,8.0,8.0,4.0,8.0,1.0,4.0
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,-1.2962,42.1414,0.0,6.0,12.0,48.0,164.075996398926,0.545454545454545,0.0,6.50887573964497,93.36,6.25,3.0,3.0,11.0,12.0,6.0,11.0,0.0,6.0
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,3.8657,70.0818,0.0,1.0,12.0554016620499,92.0,210.170994758606,0.0526315789473684,12.0,4.93827160493827,32.59,2.41975308641975,1.0,1.0,19.0,17.0,2.0,19.0,0.0,2.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,4.0005,87.194,0.0,9.0,19.3263888888889,108.0,292.204992294312,0.375,12.0,10.78,52.6,6.42804967129291,0.0,0.0,24.0,23.0,4.0,24.0,0.0,4.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.249,35.82,0.0,1.0,6.125,34.0,96.0879974365234,0.125,6.0,3.11111111111111,0.0,1.8,0.0,0.0,8.0,8.0,0.0,8.0,0.0,0.0
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,2.3929,36.634,0.0,1.0,7.11111111111111,40.0,114.082997322083,0.111111111111111,6.0,3.2396694214876,29.43,1.70414201183432,0.0,0.0,9.0,9.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,1.3584,20.394,0.0,1.0,4.0,10.0,48.0439987182617,0.333333333333333,0.0,3.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,4.0633,95.423,0.0,2.0,18.3673469387755,144.0,312.238991737366,0.0714285714285714,0.0,6.55785123966942,43.37,2.74934911242604,0.0,0.0,28.0,25.0,3.0,28.0,0.0,3.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,3.7145,62.3804,1.0,2.0,11.484375,74.0,209.5909948349,0.125,12.0,5.36507936507936,35.25,3.5,1.0,0.0,16.0,15.0,2.0,16.0,0.0,2.0
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.3524,21.549,5.0,1.0,7.0,30.0,151.921995162964,0.166666666666667,0.0,1.85185185185185,0.0,2.66666666666667,0.0,0.0,6.0,7.0,0.0,6.0,0.0,0.0
+InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,3.7586,69.3687,3.0,3.0,14.9173553719008,110.0,267.164992332458,0.136363636363636,12.0,5.65289256198347,29.1,3.12244897959184,1.0,1.0,22.0,20.0,2.0,22.0,0.0,2.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.4161,15.086,0.0,0.0,4.0,12.0,58.015998840332,0.0,0.0,1.33333333333333,45.82,0.0,0.0,0.0,3.0,4.0,2.0,3.0,0.0,0.0
+InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,3.0236,98.6928,0.0,3.0,19.93359375,162.0,368.211990356445,0.09375,16.0,7.6018325697626,96.59,2.92590027700831,1.0,1.0,32.0,28.0,7.0,32.0,3.0,8.0
+InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,2.2279,51.1102,0.0,2.0,10.5155555555556,68.0,178.129996299744,0.133333333333333,6.0,5.18559556786704,45.56,2.5344,0.0,0.0,15.0,14.0,4.0,15.0,2.0,4.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.4058,41.3412,0.0,1.0,9.09090909090909,52.0,148.076996803284,0.0909090909090909,6.0,3.6,92.07,2.21453287197232,2.0,1.0,11.0,11.0,4.0,11.0,0.0,2.0
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,1.5463,100.5129,0.0,6.0,22.68,144.0,384.287993431091,0.2,12.0,10.3469387755102,149.03,6.49750096116878,2.0,3.0,30.0,28.0,8.0,30.0,1.0,9.0
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,2.2469,44.645,0.0,2.0,9.09090909090909,48.0,138.108997344971,0.181818181818182,6.0,4.79289940828402,27.96,3.78698224852071,0.0,0.0,11.0,11.0,3.0,11.0,0.0,3.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,1.988,76.244,0.0,1.0,16.84375,120.0,292.157992362976,0.0416666666666667,17.0,6.48148148148148,131.36,3.16534777176177,5.0,5.0,24.0,22.0,6.0,24.0,1.0,7.0
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,4.6182,88.116,10.0,0.0,13.44,164.0,490.638987541199,0.0,0.0,2.22222222222222,17.07,0.45,0.0,0.0,25.0,21.0,1.0,25.0,0.0,1.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,3.8385,90.6437,0.0,3.0,17.8112,120.0,294.204993247986,0.12,12.0,7.92,87.28,4.15879017013232,1.0,1.0,25.0,23.0,5.0,25.0,0.0,3.0
+InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,2.2385,70.1195,0.0,6.0,16.0555555555556,86.0,228.161993980408,0.333333333333333,6.0,6.9632,49.36,5.26748971193416,0.0,1.0,18.0,18.0,2.0,18.0,0.0,3.0
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,2.0442,64.1614,0.0,0.0,12.0554016620499,94.0,214.158994674683,0.0,12.0,4.59183673469388,60.16,1.96,1.0,0.0,19.0,17.0,3.0,19.0,0.0,3.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,2.6118,40.653,0.0,0.0,7.11111111111111,42.0,108.098997116089,0.0,6.0,2.72222222222222,0.0,1.70414201183432,0.0,0.0,9.0,9.0,0.0,9.0,0.0,0.0
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.5034,49.8326,1.0,6.0,13.0,52.0,197.536995887756,0.5,0.0,7.40816326530612,85.49,6.12244897959184,2.0,2.0,12.0,13.0,6.0,12.0,0.0,6.0
+InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,1.3205,75.535,0.0,0.0,15.5232,130.0,288.169992446899,0.0,12.0,5.25,110.38,2.25921521997622,5.0,5.0,25.0,22.0,6.0,25.0,1.0,6.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.4012,19.468,1.0,0.0,3.0,6.0,103.925998687744,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,2.5858,61.788,0.0,6.0,15.0588235294118,78.0,224.130994796753,0.352941176470588,6.0,7.43801652892562,68.2,5.0176,0.0,0.0,17.0,17.0,6.0,17.0,0.0,6.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.2796,18.708,0.0,0.0,3.2,20.0,64.0429983139038,0.0,5.0,1.44,13.14,0.64,0.0,0.0,5.0,5.0,0.0,5.0,1.0,1.0
+InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.113599999999999,65.022,0.0,2.0,13.9591836734694,104.0,250.144993782043,0.0952380952380952,11.0,5.41311134235172,80.59,2.3801652892562,0.0,1.0,21.0,19.0,4.0,21.0,2.0,6.0
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,2.4918,61.6778,0.0,2.0,12.4567474048443,78.0,202.155996322632,0.117647058823529,12.0,6.07438016528926,90.38,3.76923076923077,3.0,2.0,17.0,16.0,4.0,17.0,1.0,4.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.3602,23.9281,0.0,0.0,4.16666666666667,26.0,96.1140003204346,0.0,0.0,1.63265306122449,63.19,0.979591836734694,2.0,2.0,6.0,6.0,3.0,6.0,1.0,3.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,-0.155,34.5593,0.0,5.0,10.0,38.0,138.061997413635,0.555555555555556,0.0,5.76,96.98,4.48,3.0,3.0,9.0,10.0,6.0,9.0,0.0,6.0
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,4.581,48.991,5.0,1.0,10.0,42.0,237.319993972778,0.111111111111111,0.0,4.0,0.0,3.11111111111111,0.0,0.0,9.0,10.0,0.0,9.0,0.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.4058,41.3412,0.0,1.0,9.09090909090909,52.0,148.076996803284,0.0909090909090909,6.0,3.6,92.07,2.21453287197232,2.0,1.0,11.0,11.0,4.0,11.0,0.0,2.0
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0806800000000001,19.171,0.0,1.0,6.0,20.0,82.0419988632202,0.2,0.0,3.2,56.46,3.0,0.0,0.0,5.0,6.0,4.0,5.0,0.0,4.0
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.4636,36.032,0.0,1.0,7.0,26.0,108.125,0.166666666666667,0.0,3.06122448979592,54.4,2.66666666666667,1.0,1.0,6.0,7.0,3.0,6.0,0.0,3.0
+InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,2.6158,85.7445,0.0,4.0,16.84375,114.0,304.245995521545,0.166666666666667,16.0,7.71349862258953,135.33,3.92561983471074,2.0,2.0,24.0,22.0,5.0,24.0,2.0,4.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,4.5446,70.1865,0.0,12.0,17.0,68.0,239.10199546814,0.75,0.0,11.1111111111111,54.57,9.679012345679,0.0,0.0,16.0,17.0,4.0,16.0,0.0,4.0
+InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,4.5228,91.311,0.0,4.0,16.84375,112.0,274.217993736267,0.166666666666667,17.0,8.203125,45.56,4.30839002267574,0.0,0.0,24.0,22.0,4.0,24.0,1.0,4.0
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,1.7875,16.775,4.0,1.0,6.0,24.0,116.468996047974,0.2,0.0,1.63265306122449,0.0,5.33333333333333,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,2.118,35.264,0.0,1.0,7.11111111111111,40.0,118.070997238159,0.111111111111111,6.0,3.2396694214876,45.82,2.0,0.0,0.0,9.0,9.0,2.0,9.0,0.0,0.0
+InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.4931,63.4108,0.0,4.0,14.0625,78.0,206.135994911194,0.25,6.0,5.55765595463138,77.3,5.26446280991736,4.0,3.0,16.0,16.0,3.0,16.0,0.0,3.0
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.9871,33.3464,0.0,1.0,7.11111111111111,42.0,142.118999481201,0.111111111111111,5.0,2.72222222222222,113.7,1.70414201183432,2.0,2.0,9.0,9.0,3.0,9.0,1.0,2.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,-0.0621,25.9672,0.0,1.0,6.125,34.0,108.055997848511,0.125,0.0,3.11111111111111,41.9,1.8,0.0,0.0,8.0,8.0,4.0,8.0,1.0,4.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,2.4328,36.214,0.0,0.0,5.76,46.0,112.086997032166,0.0,10.0,2.31952662721893,13.14,0.996539792387543,0.0,0.0,10.0,9.0,0.0,10.0,1.0,1.0
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,1.7898,37.95,0.0,5.0,9.0,32.0,116.078997612,0.625,0.0,6.125,32.67,4.5,0.0,0.0,8.0,9.0,3.0,8.0,0.0,3.0
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,3.4094,84.344,0.0,4.0,15.39,94.0,232.200994491577,0.2,12.0,7.1358024691358,6.48,4.5,0.0,0.0,20.0,19.0,2.0,20.0,0.0,2.0
+InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,1.0762,49.7922,0.0,2.0,10.5155555555556,70.0,182.11799621582,0.133333333333333,6.0,4.68,58.13,2.34319526627219,0.0,0.0,15.0,14.0,4.0,15.0,2.0,4.0
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,3.0523,59.4188,0.0,3.0,12.4567474048443,80.0,234.171997070312,0.176470588235294,10.0,5.55765595463138,132.68,3.02972651605232,1.0,1.0,17.0,16.0,5.0,17.0,2.0,5.0
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.8291,17.729,1.0,1.0,4.0,10.0,75.4739980697632,0.333333333333333,0.0,3.0,9.23,4.0,0.0,0.0,3.0,4.0,1.0,3.0,0.0,1.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.1478,38.73,0.0,5.0,11.0,44.0,148.076996803284,0.5,0.0,5.625,66.81,6.4,0.0,0.0,10.0,11.0,5.0,10.0,0.0,5.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,-0.46,21.1875,2.0,1.0,6.0,22.0,126.925996780396,0.2,0.0,2.22222222222222,40.13,3.0,0.0,1.0,5.0,6.0,1.0,5.0,0.0,2.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,2.3678,46.56,0.0,2.0,8.59171597633136,60.0,152.107995986938,0.153846153846154,6.0,3.80622837370242,18.46,1.8595041322314,0.0,0.0,13.0,12.0,2.0,13.0,1.0,2.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.8596,41.8188,0.0,1.0,8.1,46.0,128.089997291565,0.1,6.0,3.40828402366864,61.27,1.99111111111111,2.0,0.0,10.0,10.0,3.0,10.0,0.0,3.0
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,3.7486,74.5348,2.0,2.0,13.4320987654321,86.0,255.062994003296,0.111111111111111,12.0,5.76,52.04,3.48444444444444,2.0,0.0,18.0,17.0,2.0,18.0,0.0,2.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,1.2627,37.7645,0.0,5.0,10.0,38.0,134.073997497559,0.555555555555556,0.0,5.76,76.75,4.48,2.0,2.0,9.0,10.0,5.0,9.0,0.0,5.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,1.5858,42.1434,0.0,1.0,8.1,46.0,126.093997001648,0.1,6.0,3.40828402366864,35.25,1.99111111111111,1.0,0.0,10.0,10.0,2.0,10.0,0.0,2.0
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,3.0605,62.792,1.0,5.0,14.0625,76.0,227.581994056702,0.3125,6.0,6.07438016528926,35.53,4.42361111111111,0.0,0.0,16.0,16.0,3.0,16.0,0.0,3.0
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,3.3502,56.418,0.0,9.0,13.0,48.0,164.122996330261,0.75,0.0,10.0833333333333,32.67,8.33333333333333,0.0,0.0,12.0,13.0,3.0,12.0,0.0,3.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.5044,40.2768,1.0,0.0,7.11111111111111,42.0,135.532997131348,0.0,6.0,2.72222222222222,52.04,1.70414201183432,2.0,0.0,9.0,9.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.4062,34.5086,0.0,0.0,7.11111111111111,42.0,116.074996948242,0.0,6.0,2.72222222222222,40.46,1.70414201183432,2.0,2.0,9.0,9.0,2.0,9.0,0.0,2.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.9366,21.6245,0.0,2.0,6.0,20.0,102.992999076843,0.4,0.0,3.2,69.67,3.0,0.0,0.0,5.0,6.0,3.0,5.0,0.0,3.0
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,2.0479,66.3554,0.0,1.0,12.0554016620499,92.0,212.17099571228,0.0526315789473684,16.0,4.93827160493827,57.46,2.29072315558802,2.0,2.0,19.0,17.0,2.0,19.0,2.0,3.0
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.1481,34.6508,0.0,5.0,9.0,32.0,120.066997528076,0.625,0.0,6.125,52.9,4.5,1.0,1.0,8.0,9.0,4.0,8.0,0.0,4.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.4051,15.414,0.0,0.0,2.25,18.0,52.0319986343384,0.0,0.0,0.48,12.53,0.16,0.0,0.0,4.0,4.0,1.0,4.0,1.0,1.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,-2.4155,42.283,0.0,6.0,12.0,48.0,164.075996398926,0.545454545454545,0.0,6.50887573964497,103.57,6.25,3.0,2.0,11.0,12.0,5.0,11.0,0.0,5.0
+InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,1.5084,56.8558,0.0,6.0,13.0666666666667,66.0,194.128995895386,0.4,6.0,7.30246913580247,65.79,5.04,1.0,1.0,15.0,15.0,5.0,15.0,1.0,5.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.1122,25.3616,0.0,0.0,6.125,36.0,108.055997848511,0.0,6.0,2.52,66.24,1.8,2.0,2.0,8.0,8.0,4.0,8.0,1.0,4.0
+InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,1.0365,56.3272,0.0,3.0,13.4320987654321,86.0,228.122995376587,0.166666666666667,5.0,5.76,107.15,3.48444444444444,1.0,1.0,18.0,17.0,6.0,18.0,2.0,5.0
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,2.7778,90.2287,1.0,8.0,17.3553719008264,98.0,281.656992912292,0.363636363636364,12.0,9.9039780521262,13.67,6.328125,1.0,1.0,22.0,21.0,1.0,22.0,0.0,1.0
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,4.102,57.06,0.0,2.0,10.5155555555556,66.0,172.14599609375,0.133333333333333,12.0,5.77777777777778,24.72,3.59183673469388,0.0,0.0,15.0,14.0,2.0,15.0,0.0,2.0
+InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,7.274,81.938,6.0,1.0,14.409972299169,94.0,356.849990844727,0.0526315789473684,12.0,5.55102040816327,0.0,2.65927977839335,0.0,0.0,19.0,18.0,0.0,19.0,0.0,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,2.0202,30.58,2.0,2.0,6.0,18.0,118.949996948242,0.4,0.0,5.0,0.0,5.33333333333333,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,2.7455,65.4841,0.0,0.0,11.1111111111111,90.0,198.163995742798,0.0,15.0,4.03292181069959,55.43,1.67521367521368,3.0,3.0,18.0,16.0,1.0,18.0,2.0,1.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,-1.8906,27.0582,0.0,0.0,7.11111111111111,42.0,120.074998855591,0.0,6.0,2.72222222222222,118.92,2.0,6.0,6.0,9.0,9.0,3.0,9.0,1.0,3.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,1.5248,19.124,1.0,0.0,3.0,6.0,103.925998687744,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.3687,16.05,1.0,0.0,3.0,6.0,59.4749984741211,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.6866,26.442,0.0,0.0,4.16666666666667,24.0,72.0659980773926,0.0,6.0,2.22222222222222,0.0,1.33333333333333,0.0,0.0,6.0,6.0,0.0,6.0,0.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.5694,24.74,0.0,0.0,5.14285714285714,36.0,92.0529975891113,0.0,0.0,1.2396694214876,26.3,0.666666666666667,0.0,0.0,7.0,7.0,2.0,7.0,1.0,2.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,-0.6571,36.1346,0.0,5.0,10.0,38.0,136.065997123718,0.555555555555556,0.0,5.76,73.13,5.53086419753086,2.0,2.0,9.0,10.0,5.0,9.0,0.0,5.0
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,3.8845,96.988,0.0,1.0,17.4156378600823,138.0,302.223992347717,0.037037037037037,16.0,6.31065759637188,40.46,2.82333333333333,0.0,0.0,27.0,24.0,3.0,27.0,2.0,4.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.5416,16.0295,0.0,0.0,4.0,12.0,54.0279989242554,0.0,0.0,1.33333333333333,44.08,0.0,2.0,2.0,3.0,4.0,2.0,3.0,0.0,2.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,5.607,56.502,6.0,0.0,10.0833333333333,60.0,284.783992767334,0.0,6.0,3.39506172839506,0.0,1.5625,0.0,0.0,12.0,12.0,0.0,12.0,0.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.9934,36.462,2.0,0.0,6.125,36.0,142.971996307373,0.0,6.0,2.52,0.0,1.8,0.0,0.0,8.0,8.0,0.0,8.0,0.0,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,1.991,11.458,4.0,0.0,6.0,22.0,100.013996124268,0.0,0.0,2.22222222222222,0.0,3.0,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0
+InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,6.0811,102.759,0.0,7.0,22.0416666666667,112.0,296.239992141724,0.291666666666667,0.0,10.87109375,26.3,8.79238754325259,0.0,0.0,24.0,24.0,2.0,24.0,0.0,2.0
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,4.8286,83.6096,0.0,4.0,16.3718820861678,98.0,248.195993423462,0.19047619047619,12.0,7.85204081632653,40.46,4.25,2.0,2.0,21.0,20.0,2.0,21.0,0.0,2.0
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,1.1582,40.4718,3.0,1.0,9.09090909090909,54.0,214.410994529724,0.0909090909090909,0.0,3.1640625,46.53,1.6,1.0,1.0,11.0,11.0,3.0,11.0,1.0,3.0
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.44,44.3305,0.0,3.0,10.0833333333333,54.0,156.099996566772,0.25,6.0,4.88888888888889,49.74,2.77777777777778,0.0,0.0,12.0,12.0,4.0,12.0,0.0,4.0
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,3.1348,70.1768,0.0,1.0,12.4567474048443,82.0,196.167995452881,0.0588235294117647,12.0,5.10416666666667,52.04,2.83111111111111,2.0,0.0,17.0,16.0,2.0,17.0,0.0,2.0
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,2.7848,58.03,0.0,2.0,12.4567474048443,82.0,210.127995491028,0.117647058823529,11.0,5.10416666666667,84.74,3.02972651605232,0.0,0.0,17.0,16.0,4.0,17.0,2.0,3.0
+InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,1.1109,104.7925,0.0,10.0,25.2622222222222,150.0,378.230990409851,0.333333333333333,0.0,10.08,106.73,5.25777777777778,3.0,3.0,30.0,29.0,7.0,30.0,2.0,7.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,3.0988,62.97,1.0,6.0,12.0,48.0,209.681999206543,0.545454545454545,0.0,6.50887573964497,60.63,5.32544378698225,0.0,0.0,11.0,12.0,3.0,11.0,0.0,3.0
+InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,1.6577,56.2265,0.0,6.0,13.0666666666667,66.0,194.128995895386,0.4,6.0,7.30246913580247,62.63,5.04,0.0,0.0,15.0,15.0,5.0,15.0,1.0,5.0
+InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,1.2879,75.8811,0.0,5.0,17.8112,118.0,308.164993286133,0.2,5.0,8.39273356401384,114.53,4.98866213151927,1.0,1.0,25.0,23.0,7.0,25.0,3.0,6.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.3296,36.533,0.0,1.0,6.125,34.0,96.0879974365234,0.125,6.0,3.11111111111111,0.0,1.8,0.0,0.0,8.0,8.0,0.0,8.0,0.0,0.0
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.9016,40.6387,0.0,3.0,8.0,28.0,120.135999679565,0.428571428571429,0.0,5.14285714285714,63.19,5.0,2.0,2.0,7.0,8.0,3.0,7.0,0.0,3.0
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.4825,28.5305,0.0,3.0,8.0,30.0,110.051998138428,0.428571428571429,0.0,3.9375,76.75,2.8125,2.0,2.0,7.0,8.0,5.0,7.0,0.0,5.0
+InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,3.2366,78.3442,0.0,3.0,14.9173553719008,106.0,274.239995956421,0.136363636363636,16.0,6.40582726326743,87.08,3.12244897959184,1.0,1.0,22.0,20.0,4.0,22.0,2.0,4.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,-0.018,30.1278,0.0,4.0,8.0,28.0,108.055997848511,0.571428571428571,0.0,5.14285714285714,52.9,5.0,1.0,1.0,7.0,8.0,4.0,7.0,0.0,4.0
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.6574,41.7967,0.0,3.0,10.0833333333333,56.0,181.042997360229,0.25,0.0,4.296875,57.81,2.25,0.0,0.0,12.0,12.0,5.0,12.0,1.0,5.0
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,2.7477,63.3815,0.0,4.0,13.4320987654321,84.0,248.178997039795,0.222222222222222,10.0,6.25,144.71,3.48444444444444,2.0,2.0,18.0,17.0,6.0,18.0,2.0,6.0
+InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,1.99,51.5892,0.0,4.0,11.0769230769231,58.0,168.110996246338,0.307692307692308,6.0,5.671875,65.34,4.1522491349481,3.0,3.0,13.0,13.0,4.0,13.0,0.0,4.0
+InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,3.1069,117.4836,0.0,5.0,23.7283950617284,188.0,408.279989242554,0.138888888888889,0.0,8.29369797859691,93.06,3.22222222222222,2.0,2.0,36.0,32.0,6.0,36.0,1.0,6.0
+InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,3.0621,88.0655,0.0,4.0,17.8112,122.0,288.216992378235,0.16,12.0,7.48611111111111,49.36,4.15879017013232,0.0,1.0,25.0,23.0,2.0,25.0,0.0,3.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.0022,65.8318,0.0,2.0,11.484375,74.0,204.212997436523,0.125,12.0,5.36507936507936,77.34,3.5,2.0,0.0,16.0,15.0,3.0,16.0,0.0,3.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.6347,47.7218,0.0,2.0,9.55102040816327,66.0,168.106995582581,0.142857142857143,6.0,4.02216066481994,38.69,1.92,1.0,1.0,14.0,13.0,3.0,14.0,1.0,3.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.0816,24.237,0.0,0.0,4.16666666666667,24.0,74.0619983673096,0.0,6.0,2.22222222222222,12.89,1.33333333333333,0.0,0.0,6.0,6.0,1.0,6.0,1.0,1.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,2.4264,40.001,0.0,1.0,8.1,46.0,130.081996917725,0.1,6.0,3.40828402366864,45.82,1.99111111111111,0.0,0.0,10.0,10.0,2.0,10.0,0.0,0.0
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,2.4547,30.569,3.0,0.0,4.0,12.0,251.722997665405,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.8173,24.4,0.0,0.0,5.14285714285714,34.0,116.096999168396,0.0,0.0,1.5,51.75,1.18518518518519,0.0,0.0,7.0,7.0,3.0,7.0,1.0,3.0
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,-0.1391,44.4991,0.0,2.0,11.0769230769231,60.0,172.094995498657,0.153846153846154,6.0,5.0242214532872,80.59,3.7037037037037,2.0,3.0,13.0,13.0,3.0,13.0,0.0,4.0
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,1.7232,42.5964,0.0,1.0,9.09090909090909,54.0,162.148998260498,0.0909090909090909,6.0,3.1640625,68.54,2.21453287197232,1.0,0.0,11.0,11.0,3.0,11.0,0.0,3.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,3.8281,61.6217,0.0,3.0,11.484375,72.0,188.144995689392,0.1875,12.0,5.915,41.46,3.5,1.0,1.0,16.0,15.0,3.0,16.0,0.0,2.0
+InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.4721,52.4958,0.0,3.0,12.0714285714286,66.0,186.109996795654,0.214285714285714,5.0,5.18559556786704,83.08,2.5344,1.0,1.0,14.0,14.0,6.0,14.0,1.0,7.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.7762,27.588,2.0,1.0,4.0,10.0,183.829998016357,0.333333333333333,0.0,3.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,2.0714,31.081,3.0,2.0,6.0,20.0,142.391996383667,0.4,0.0,3.2,0.0,3.0,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,1.4642,41.677,0.0,3.0,7.63888888888889,54.0,140.096996307373,0.25,6.0,3.6,21.76,1.97530864197531,0.0,0.0,12.0,11.0,2.0,12.0,1.0,2.0
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,1.4234,44.9438,0.0,2.0,9.09090909090909,50.0,160.156998634338,0.181818181818182,6.0,4.13265306122449,84.81,2.84444444444444,2.0,2.0,11.0,11.0,4.0,11.0,1.0,4.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.5858,42.1434,0.0,1.0,8.1,46.0,126.093997001648,0.1,6.0,3.40828402366864,35.25,1.99111111111111,1.0,0.0,10.0,10.0,2.0,10.0,0.0,2.0
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.6191,42.8164,0.0,6.0,12.0,48.0,166.0759973526,0.545454545454545,0.0,6.50887573964497,114.37,5.32544378698225,2.0,2.0,11.0,12.0,7.0,11.0,0.0,5.0
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.8726,33.1475,0.0,4.0,9.0,34.0,122.062997817993,0.5,0.0,4.83950617283951,76.75,3.55555555555556,2.0,2.0,8.0,9.0,5.0,8.0,0.0,5.0
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,1.4844,55.747,0.0,1.0,10.5155555555556,72.0,176.133996009827,0.0666666666666667,11.0,4.24489795918367,26.93,2.02040816326531,0.0,0.0,15.0,14.0,1.0,15.0,1.0,3.0
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,2.9532,97.4773,1.0,6.0,20.3136,116.0,347.721994400024,0.24,12.0,10.2222222222222,119.16,6.68244575936884,3.0,3.0,25.0,24.0,6.0,25.0,1.0,6.0
+InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,3.0987,77.0847,0.0,2.0,13.9591836734694,98.0,236.188994407654,0.0952380952380952,12.0,6.63520408163265,41.46,3.36596055514974,1.0,1.0,21.0,19.0,3.0,21.0,0.0,3.0
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.7399,37.0758,0.0,1.0,7.11111111111111,40.0,112.086997032166,0.111111111111111,6.0,3.2396694214876,20.23,2.0,1.0,1.0,9.0,9.0,1.0,9.0,0.0,1.0
+InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,2.2765,79.0695,0.0,1.0,15.2702331961591,138.0,300.180992126465,0.037037037037037,11.0,5.5,74.97,2.08284023668639,0.0,0.0,27.0,23.0,5.0,27.0,3.0,6.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.1425,24.421,3.0,0.0,4.0,12.0,162.820997238159,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,0.3882,51.1718,0.0,2.0,12.4567474048443,82.0,216.115996360779,0.117647058823529,11.0,5.10416666666667,151.13,3.02972651605232,4.0,4.0,17.0,16.0,5.0,17.0,2.0,4.0
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,1.1021,27.5485,0.0,2.0,7.0,28.0,115.003998756409,0.333333333333333,0.0,2.34375,45.34,2.66666666666667,0.0,0.0,6.0,7.0,3.0,6.0,0.0,3.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.9864,21.347,3.0,0.0,4.0,12.0,118.369997024536,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,3.7403,61.035,0.0,10.0,14.0,52.0,176.133996009827,0.769230769230769,0.0,11.0769230769231,32.67,11.0,0.0,0.0,13.0,14.0,3.0,13.0,0.0,3.0
+InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,-0.7562,77.0717,0.0,4.0,17.4156378600823,142.0,316.187993049622,0.148148148148148,0.0,5.75,142.55,2.07428571428571,4.0,2.0,27.0,24.0,8.0,27.0,3.0,8.0
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.6545,32.4732,0.0,1.0,6.125,34.0,124.123999595642,0.125,0.0,3.11111111111111,57.97,1.8,0.0,0.0,8.0,8.0,4.0,8.0,1.0,4.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.6444,57.846,6.0,0.0,10.0833333333333,60.0,284.783992767334,0.0,0.0,3.39506172839506,0.0,1.5625,0.0,0.0,12.0,12.0,0.0,12.0,0.0,0.0
+InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,5.7676,208.9188,0.0,11.0,49.4343195266272,334.0,876.667987823486,0.169230769230769,24.0,19.076893502499,415.74,11.0048209366391,4.0,6.0,65.0,60.0,18.0,65.0,0.0,22.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.7181,23.3247,0.0,0.0,4.16666666666667,26.0,76.0579986572266,0.0,5.0,1.63265306122449,28.68,0.979591836734694,1.0,1.0,6.0,6.0,1.0,6.0,1.0,1.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,1.0096,28.716,0.0,3.0,7.0,24.0,92.0569982528687,0.5,0.0,4.16666666666667,32.67,2.66666666666667,0.0,0.0,6.0,7.0,3.0,6.0,0.0,3.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,3.0682,30.438,4.0,0.0,6.0,22.0,165.833995819092,0.0,0.0,2.22222222222222,0.0,3.0,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0
+InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,9.9246,197.6645,0.0,10.0,43.575409365125,296.0,756.625988006592,0.169491525423729,30.0,18.092665067542,249.09,10.9936224489796,1.0,3.0,59.0,54.0,12.0,59.0,0.0,14.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.047,41.265,0.0,2.0,10.0833333333333,56.0,160.083995819092,0.166666666666667,0.0,4.296875,44.76,3.515625,0.0,0.0,12.0,12.0,4.0,12.0,1.0,4.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.8856,40.3284,0.0,0.0,7.11111111111111,42.0,110.094997406006,0.0,6.0,2.72222222222222,26.02,1.70414201183432,1.0,0.0,9.0,9.0,1.0,9.0,0.0,1.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,-1.6847,37.5464,0.0,6.0,11.0,42.0,152.06499671936,0.6,0.0,6.69421487603306,93.36,5.28925619834711,3.0,3.0,10.0,11.0,6.0,10.0,0.0,6.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,1.3956,22.525,2.0,2.0,5.0,14.0,110.926997184753,0.5,0.0,4.0,9.23,4.0,0.0,0.0,4.0,5.0,1.0,4.0,0.0,1.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.104,40.1916,0.0,5.0,11.0,42.0,150.072997093201,0.5,0.0,6.69421487603306,85.49,4.44444444444444,2.0,2.0,10.0,11.0,6.0,10.0,0.0,6.0
+InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,11.1039,129.958,10.0,2.0,19.3263888888889,122.0,959.17098903656,0.0833333333333333,12.0,7.08692476260044,9.23,3.25443786982249,0.0,0.0,24.0,23.0,1.0,24.0,0.0,1.0
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,-1.7748,36.2982,0.0,6.0,10.0,36.0,136.065997123718,0.666666666666667,0.0,7.11111111111111,83.34,7.0,2.0,1.0,9.0,10.0,4.0,9.0,0.0,4.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,2.6804,42.4985,2.0,4.0,11.0,46.0,213.919996261597,0.4,0.0,4.79289940828402,54.57,4.44444444444444,0.0,0.0,10.0,11.0,4.0,10.0,0.0,4.0
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,-0.4081,25.5108,0.0,3.0,7.0,24.0,96.0449981689453,0.5,0.0,4.16666666666667,52.9,3.84,1.0,1.0,6.0,7.0,4.0,6.0,0.0,4.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.9777,25.713,2.0,1.0,5.0,14.0,106.938997268677,0.25,0.0,4.0,0.0,4.0,0.0,0.0,4.0,5.0,0.0,4.0,0.0,0.0
+InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.906599999999999,60.028,1.0,4.0,14.0625,74.0,276.020994186401,0.25,6.0,6.66666666666667,66.43,4.42361111111111,0.0,1.0,16.0,16.0,3.0,16.0,0.0,4.0
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,1.3418,37.762,0.0,5.0,9.0,32.0,116.078997612,0.625,0.0,6.125,32.67,4.5,0.0,0.0,8.0,9.0,3.0,8.0,0.0,3.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,-0.0196,30.1058,0.0,3.0,8.0,30.0,108.055997848511,0.428571428571429,0.0,3.9375,52.9,5.0,1.0,1.0,7.0,8.0,4.0,7.0,0.0,4.0
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,-0.1765,27.5492,0.0,1.0,8.1,46.0,138.061997413635,0.1,0.0,3.40828402366864,82.33,1.99111111111111,1.0,1.0,10.0,10.0,6.0,10.0,1.0,6.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,2.4335,54.1577,1.0,3.0,11.0769230769231,60.0,187.564995765686,0.230769230769231,6.0,5.0242214532872,32.34,3.7037037037037,1.0,1.0,13.0,13.0,3.0,13.0,0.0,3.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.4215,16.573,2.0,0.0,3.0,6.0,82.9169979095459,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,3.6548,47.946,6.0,9.0,17.0,76.0,254.088992118835,0.5625,0.0,7.43801652892562,32.67,12.25,0.0,0.0,16.0,17.0,3.0,16.0,0.0,3.0
+InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,3.3054,80.545,0.0,5.0,18.3402646502836,106.0,284.18599319458,0.217391304347826,12.0,9.33333333333333,77.32,4.75,0.0,0.0,23.0,22.0,6.0,23.0,0.0,6.0
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,-2.9253,50.5509,0.0,2.0,13.4320987654321,88.0,232.110995292664,0.111111111111111,6.0,5.32544378698225,144.71,2.56,5.0,5.0,18.0,17.0,8.0,18.0,2.0,9.0
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.7822,40.5781,0.0,1.0,9.09090909090909,52.0,142.096997261047,0.0909090909090909,0.0,3.6,37.11,1.97530864197531,1.0,1.0,11.0,11.0,3.0,11.0,1.0,3.0
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,1.5848,28.915,0.0,2.0,7.0,26.0,94.0489978790283,0.333333333333333,0.0,3.06122448979592,45.82,2.66666666666667,0.0,0.0,6.0,7.0,2.0,6.0,0.0,0.0
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,3.9178,84.4714,0.0,5.0,17.8112,118.0,288.220993041992,0.2,12.0,8.39273356401384,40.62,3.81944444444444,0.0,0.0,25.0,23.0,4.0,25.0,1.0,4.0
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,3.5601,87.9531,0.0,2.0,17.4156378600823,134.0,304.215991973877,0.0740740740740741,18.0,6.9575,66.76,3.02140309155767,2.0,2.0,27.0,24.0,4.0,27.0,1.0,4.0
+InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,2.723,65.9477,0.0,4.0,13.4320987654321,86.0,244.190997123718,0.222222222222222,10.0,5.76,115.36,3.48444444444444,1.0,1.0,18.0,17.0,5.0,18.0,2.0,5.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.3218,20.171,0.0,0.0,4.16666666666667,28.0,80.0419979095459,0.0,0.0,1.25,26.3,0.75,0.0,0.0,6.0,6.0,2.0,6.0,1.0,2.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.7448,38.246,0.0,5.0,10.0,38.0,132.077997207642,0.555555555555556,0.0,5.76,49.74,5.53086419753086,0.0,0.0,9.0,10.0,4.0,9.0,0.0,4.0
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,3.3799,64.4645,0.0,4.0,14.409972299169,90.0,240.129994392395,0.210526315789474,10.0,6.43786982248521,116.18,3.75,2.0,2.0,19.0,18.0,4.0,19.0,2.0,4.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,1.7217,54.4218,0.0,4.0,12.0714285714286,64.0,180.121995925903,0.285714285714286,6.0,5.77777777777778,52.9,3.27272727272727,1.0,1.0,14.0,14.0,4.0,14.0,0.0,4.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.8578,48.823,0.0,2.0,11.0769230769231,62.0,176.086996078491,0.153846153846154,6.0,4.48148148148148,91.64,2.47933884297521,0.0,0.0,13.0,13.0,4.0,13.0,0.0,0.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,1.2688,30.8544,0.0,0.0,5.14285714285714,30.0,86.072998046875,0.0,6.0,2.34375,26.02,1.5,1.0,0.0,7.0,7.0,1.0,7.0,0.0,1.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.7088,46.2284,0.0,2.0,10.0833333333333,56.0,160.087996482849,0.166666666666667,6.0,4.296875,81.07,2.49307479224377,1.0,0.0,12.0,12.0,4.0,12.0,0.0,2.0
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,1.2418,56.912,0.0,6.0,11.1111111111111,84.0,208.127994537354,0.333333333333333,6.0,5.10416666666667,43.52,2.83111111111111,0.0,0.0,18.0,16.0,4.0,18.0,2.0,4.0
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,1.9203,55.1635,0.0,4.0,12.0714285714286,64.0,208.157998085022,0.285714285714286,5.0,5.77777777777778,131.57,3.96,2.0,2.0,14.0,14.0,6.0,14.0,1.0,5.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,2.8607,57.6225,3.0,9.0,14.0,56.0,273.394994735718,0.692307692307692,0.0,8.32,54.57,7.04,0.0,0.0,13.0,14.0,4.0,13.0,0.0,4.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0166,10.819,0.0,0.0,1.33333333333333,12.0,40.0209989547729,0.0,0.0,0.222222222222222,12.53,0.0,0.0,0.0,3.0,3.0,1.0,3.0,1.0,1.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,1.2752,30.09,0.0,2.0,6.0,18.0,94.1180000305176,0.4,0.0,5.0,44.45,5.33333333333333,0.0,0.0,5.0,6.0,2.0,5.0,0.0,2.0
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,6.0215,111.5428,0.0,7.0,24.638671875,156.0,416.285992622375,0.21875,18.0,10.7448015122873,181.28,6.75,2.0,3.0,32.0,30.0,8.0,32.0,0.0,3.0
\ No newline at end of file
diff --git a/cv/data/csv/RAT_topological.csv b/cv/data/csv/RAT_topological.csv
index c3a1e40..05d00bb 100644
--- a/cv/data/csv/RAT_topological.csv
+++ b/cv/data/csv/RAT_topological.csv
@@ -1,512 +1,512 @@
-SMILES,VC-6,khs.ddsN,SPC-4,VP-5,khs.aaN,ATSc3,khs.sssdAs,SPC-5,VP-6,khs.aaO,ATSc4,khs.sssN,SPC-6,VP-7,Zagreb,MDEC-22,ATSc5,khs.ssSnH2,khs.ssO,khs.sCl,VPC-4,khs.ddssS,khs.ssssBe,MDEC-23,khs.sssP,VPC-5,MDEC-24,VPC-6,VCH-3,khs.dsCH,khs.dsssP,Kier1,khs.sLi,khs.ssssSi,khs.sNH2,C4SP3,khs.aaS,VCH-4,khs.ssPbH2,Kier2,khs.sNH3,VCH-5,khs.aaaC,topoShape,Kier3,MDEO-11,VCH-6,MDEO-12,khs.ssS,khs.sPH2,khs.aaSe,VCH-7,khs.dssS,khs.ddssSe,WPOL,khs.tN,khs.sOH,khs.dCH2,khs.sSnH3,MDEN-33,SP-0,khs.tsC,khs.ssssSn,khs.sssAs,SP-1,SC-3,khs.ssSiH2,SP-2,SC-4,SP-3,khs.ddC,khs.dSe,khs.sssSnH,SC-5,khs.sssssAs,SP-4,khs.sPbH3,MDEC-33,C3SP2,SP-5,SC-6,MDEC-34,ATSm1,C3SP3,SP-6,SCH-3,khs.sAsH2,ATSm2,khs.ssSe,PetitjeanNumber,SP-7,khs.ssssB,ECCEN,SCH-4,ATSm3,khs.ssBe,khs.ssssC,WPATH,SCH-5,khs.dssSe,ATSp1,khs.aasC,MDEN-11,SCH-6,ATSp2,khs.sssPbH,geomShape,ATSm4,MDEN-12,MDEO-22,SCH-7,ATSp3,ATSm5,MDEN-13,khs.ssAsH,fragC,khs.sSiH3,ATSp4,khs.tCH,khs.ssPH,khs.sssSiH,ATSp5,VAdjMat,khs.sSeH,khs.ssGeH2,khs.sCH3,MDEC-11,khs.sSH,khs.sssssP,khs.aaNH,khs.sssNH,khs.dO,MDEC-12,khs.sF,khs.ssBH,khs.sssB,MDEC-13,khs.sssGeH,MDEC-14,C2SP1,khs.sI,khs.dS,C2SP2,MDEC-44,khs.dssC,khs.aaCH,khs.aasN,C2SP3,khs.dNH,khs.ssssN,khs.ssssGe,khs.sssCH,VP-0,TopoPSA,khs.sBr,khs.sGeH3,VP-1,C1SP1,MDEN-22,khs.ssssPb,khs.ssNH,VC-3,VP-2,C1SP2,MDEN-23,VC-4,khs.ssNH2,VP-3,C1SP3,ATSc1,khs.dsN,khs.ssCH2,VC-5,VP-4,ATSc2
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.942809045314789,0.756600141525269,0.0,0.0,0.0,1.5,0.303561210632324,0.0,0.0,0.0,1.88561809062958,0.153877794742584,50.0,11.6786317825317,0.0,0.0,0.0,0.0,0.38490018248558,0.0,0.0,8.59655952453613,0.0,0.5,0.0,0.513200223445892,0.0,0.0,0.0,6.69421482086182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.93877553939819,0.0,0.0,2.0,0.666666686534882,1.38271605968475,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,6.81155490875244,0.0,0.0,0.0,4.96632671356201,0.333333343267441,0.0,4.08907318115234,0.0,3.46632647514343,0.0,0.0,0.0,0.0833333358168602,0.0,2.85758924484253,0.0,1.0,2.0,2.31649661064148,0.0,0.0,10.0,0.0,1.14011943340302,0.0,0.0,11.0,0.0,0.400000005960464,0.70412415266037,0.0,90.0,0.0,14.0,0.0,0.0,109.0,0.0,0.0,575.871765136719,0.0,0.0,0.16666667163372,650.17529296875,,0.846294403076172,12.0,0.0,0.0,0.235702261328697,835.183166503906,6.0,0.0,0.0,271.0,0.0,681.418579101562,0.0,0.0,0.0,303.666290283203,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,5.61880207061768,0.0,0.0,0.0,3.40470051765442,0.0,0.0,,0.0,0.16666667163372,2.34715056419373,0.0,0.0,0.0,0.0,1.65868926048279,0.0,0.0,0.0,0.0,0.0277777779847383,1.13290584087372,0.0
-InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,0.0,1.0,2.53411293029785,0.960562527179718,1.0,0.0506628677248955,0.0,3.46912670135498,0.578781843185425,1.0,0.0501368045806885,0.0,3.8432080745697,0.337810784578323,86.0,1.31037068367004,-0.079084500670433,0.0,0.0,0.0,0.678539156913757,0.0,0.0,5.87101554870605,0.0,0.961624503135681,0.0,0.836791634559631,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.76000022888184,0.0,0.113077633082867,0.0,1.0,3.48444437980652,0.512992799282074,0.107108667492867,0.75394743680954,0.0,0.0,0.0,0.111772589385509,0.0,0.0,20.0,0.0,1.0,0.0,0.0,0.0,12.4138488769531,0.0,0.0,0.0,8.05855083465576,1.44570577144623,0.0,7.64593553543091,0.0,5.50974941253662,0.0,0.0,0.0,0.25,0.0,4.50890254974365,0.0,3.38654565811157,0.0,2.92683410644531,0.0,0.0,27.3055934906006,0.0,2.2708842754364,0.0,0.0,24.2737045288086,0.0,0.5,1.42817711830139,0.0,270.0,0.0,35.7953948974609,0.0,0.0,564.0,0.235702261328697,0.0,964.811218261719,4.0,0.0,0.287457466125488,1113.06127929688,0.0,,27.7674541473389,0.0,0.0,0.464041620492935,1510.98107910156,31.497220993042,0.0,0.0,353.079986572266,0.0,1160.01904296875,0.0,0.0,0.0,1108.84631347656,5.08746290206909,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.458566069602966,0.0,0.0,0.0,1.34123075008392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,9.4703950881958,132.679992675781,0.0,0.0,5.38387537002563,0.0,0.5,0.0,0.0,0.435922205448151,3.9058837890625,1.0,0.338061690330505,0.0,0.0,2.50821900367737,3.0,0.487411707639694,1.0,0.0,0.0239986199885607,1.85244131088257,-0.289541035890579
-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.0,1.0,2.52706789970398,0.774913728237152,0.0,0.233544304966927,0.0,2.96062827110291,0.418258160352707,1.0,-0.115356504917145,1.0,3.2269389629364,0.229227945208549,98.0,3.02566862106323,0.0390556156635284,0.0,1.0,0.0,0.579329073429108,0.0,0.0,7.10510301589966,0.0,0.566222429275513,0.0,0.466391086578369,0.0,2.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.85204076766968,0.0,0.0634834766387939,0.0,0.857142865657806,5.37890625,0.5,0.0650428757071495,0.816496610641479,0.0,0.0,0.0,0.0592920705676079,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0909090936183929,14.5351696014404,0.0,0.0,0.0,9.54171371459961,1.5206207036972,0.0,8.77682495117188,0.0,6.30985593795776,0.0,0.0,0.0,0.16666667163372,0.0,4.72464942932129,0.0,1.67667174339294,0.0,3.35837769508362,0.0,0.0,24.8978157043457,0.0,2.2778594493866,0.0,0.0,25.1247692108154,0.0,0.461538463830948,1.40636730194092,0.0,416.0,0.0,34.3656005859375,0.0,0.0,994.0,0.235702261328697,0.0,948.643920898438,2.0,0.0,0.318041384220123,1058.93017578125,0.0,0.831752777099609,27.0650539398193,0.0,0.200000002980232,0.419897556304932,1366.640625,23.7369327545166,0.0,0.0,916.090026855469,0.0,1059.92199707031,0.0,0.0,0.0,979.227478027344,5.32192802429199,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,2.0,1.5201199054718,0.0,0.0,0.0,1.14585161209106,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,11.06849193573,,0.0,0.0,5.84202003479004,0.0,1.65096366405487,0.0,2.0,0.587926506996155,4.28437471389771,1.0,1.15010142326355,0.0,0.0,2.28494334220886,1.0,0.573145031929016,1.0,1.0,0.00878410506993532,1.39404094219208,-0.437883675098419
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,0.0,3.80681467056274,1.57658743858337,0.0,-0.0690544322133064,0.0,5.32990312576294,0.923287570476532,0.0,0.0268668755888939,0.0,7.59777164459229,0.493792295455933,88.0,3.83851957321167,0.0075004892423749,0.0,0.0,5.0,2.45212435722351,0.0,0.0,12.614465713501,0.0,2.89048099517822,0.0,3.57990097999573,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.32544374465942,0.0,0.0,0.0,1.0,2.55999994277954,0.0,0.0448895953595638,0.0,0.0,0.0,0.0,0.147867605090141,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,12.5769853591919,0.0,0.0,0.0,8.01974487304688,1.32092034816742,0.0,7.36788129806519,0.0,6.67738246917725,0.0,0.0,0.0,0.595967054367065,0.0,4.72052145004272,0.0,9.33325862884521,2.0,3.54300498962402,0.0,0.0,55.5637664794922,0.0,2.27921915054321,0.0,0.0,27.7586860656738,0.0,0.5,1.38600671291351,0.0,220.0,0.0,45.5173721313477,0.0,0.0,484.0,0.0,0.0,1508.69165039062,7.0,0.0,0.12359693646431,1767.8701171875,0.0,0.83266407251358,75.5591125488281,0.0,0.0,0.374108165502548,2472.03686523438,51.1818656921387,0.0,0.0,257.049987792969,0.0,2520.91015625,0.0,0.0,0.0,1869.2861328125,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0562181472778,0.0,0.0,0.0,6.48943424224854,0.0,0.0,0.0,0.0,0.89687442779541,5.27258253097534,0.0,0.0,0.0,0.0,4.38945341110229,0.0,0.142714470624924,0.0,0.0,0.368599057197571,2.48529291152954,-0.0231912191957235
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,0.0,0.20412415266037,0.0,0.0,-0.0761098116636276,0.0,0.0,0.0,0.0,0.0379717871546745,0.0,0.0,0.0,22.0,0.5,0.0,0.0,1.0,0.0,0.0527046285569668,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,1.0,0.0,0.0,0.0,0.5,0.639999985694885,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,0.0,2.4318516254425,0.20412415266037,0.0,1.85162401199341,0.0,0.985598564147949,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,6.54893827438354,0.0,0.0,0.288675129413605,0.0,5.99627590179443,0.0,0.333333343267441,0.0,0.0,25.0,0.20412415266037,3.66418385505676,0.0,0.0,17.0,0.0,0.0,108.833946228027,0.0,0.0,0.0,114.96305847168,0.0,0.607325255870819,3.10656094551086,0.0,0.0,0.0,65.0820922851562,0.0,0.0,0.0,101.019996643066,0.0,32.9785003662109,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,2.84702563285828,32.7599983215332,0.0,0.0,1.65710175037384,0.0,0.0,0.0,0.0,0.117851130664349,1.13791596889496,0.0,0.0,0.0,0.0,0.439337313175201,2.0,0.277053087949753,0.0,2.0,0.0,0.105409257113934,-0.100388512015343
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0324090607464314,,3.75820827484131,1.08343553543091,,0.26962611079216,,7.24003458023071,0.519090533256531,,-0.326041221618652,,8.61607551574707,0.242734625935555,88.0,6.94562911987305,0.146636709570885,,,,1.46950852870941,,0.0,7.5181999206543,,2.1247763633728,2.62074136734009,1.86323297023773,0.0,0.0,,13.4320983886719,0.0,,0.0,1.0,,0.0,,5.32544374465942,0.0,0.0,0.0,1.0,2.29072308540344,0.75,0.0445750132203102,0.0,,,,0.0474097840487957,,,31.0,,,0.0,,0.0,12.4662551879883,0.0,,,8.10822582244873,1.29103946685791,,7.17953109741211,0.0680413842201233,6.324462890625,0.0,,,0.635379731655121,,5.65824890136719,,2.67269611358643,1.0,3.53914260864258,0.130245730280876,3.03934264183044,20.0433826446533,0.0,2.31121063232422,0.0,,19.6610164642334,,0.5,1.17533838748932,0.0,210.0,0.0,29.570405960083,0.0,1.0,458.0,0.0,,1080.85302734375,1.0,0.0,0.150174587965012,1282.33203125,,0.65050858259201,35.3180313110352,0.0,0.0,0.25716707110405,1854.34838867188,35.7520942687988,0.0,,628.049987792969,,2014.71813964844,0.0,,,1560.09875488281,5.08746290206909,,,1.0,0.0,,,,,,1.63976919651031,,0.0,0.0,1.17348229885101,,0.5,0.0,,,5.0,0.0,3.0,5.0,,1.0,0.0,,,0.0,9.29096126556396,82.25,,,5.26710891723633,0.0,0.5,,0.0,0.551823198795319,3.77830338478088,2.0,0.0,0.0441941730678082,0.0,2.96345019340515,1.0,0.415953427553177,,1.0,0.175469577312469,1.9982715845108,-0.294875830411911
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,0.0,1.0,2.61357235908508,0.619544267654419,2.0,-0.194182813167572,0.0,3.18411183357239,0.331766486167908,2.0,0.37240868806839,0.0,3.75722193717957,0.164282515645027,90.0,0.965489387512207,-0.220335140824318,0.0,0.0,0.0,0.508146584033966,0.0,0.0,5.45638656616211,0.0,0.526633381843567,0.0,0.457096070051193,0.0,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.43787002563477,0.0,0.0544331036508083,0.0,0.833333313465118,3.99583768844604,0.481411129236221,0.0568648241460323,1.17598414421082,0.0,0.0,0.0,0.0589754469692707,0.0,0.0,21.0,0.0,1.0,0.0,0.0,0.0,13.1209554672241,0.0,0.0,0.0,8.55855083465576,1.44570577144623,0.0,7.98758363723755,0.0,5.85727643966675,0.0,0.0,0.0,0.25,0.0,4.45938396453857,0.0,3.08133912086487,0.0,3.16453075408936,0.0,0.0,23.3122978210449,0.0,2.37397837638855,0.0,0.0,22.9858779907227,0.0,0.454545468091965,1.44624304771423,0.0,313.0,0.0,32.6148872375488,0.0,0.0,685.0,0.235702261328697,0.0,719.282958984375,4.0,0.0,0.287457466125488,819.378356933594,0.0,,26.7286186218262,0.0,0.25,0.474854648113251,1095.91516113281,24.9544887542725,0.0,0.0,423.089996337891,0.0,861.80712890625,0.0,0.0,0.0,805.118530273438,5.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.5,0.0,0.0,0.0,1.15627098083496,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,9.23086833953857,130.470001220703,0.0,0.0,4.83220052719116,0.0,1.04004192352295,0.0,0.0,0.363447725772858,3.27015781402588,1.0,0.512992799282074,0.0,0.0,1.90337264537811,5.0,0.610772609710693,1.0,1.0,0.0205692183226347,1.14719223976135,-0.278917700052261
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.025000000372529,0.0,3.49267768859863,0.438556730747223,0.0,0.287440985441208,0.0,5.97511339187622,0.218388840556145,0.0,-0.339137047529221,0.0,5.40539932250977,0.0511667281389236,64.0,0.5,0.154155761003494,0.0,0.0,0.0,1.49885749816895,0.0,0.0,2.38110160827637,0.0,1.90012729167938,2.0,0.969131648540497,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.02216053009033,0.0,0.0,0.0,1.0,1.77514791488647,0.75,0.0125000001862645,0.0,0.0,0.0,0.0,0.0339611135423183,0.0,0.0,23.0,0.0,2.0,0.0,0.0,0.0,10.0604782104492,0.0,0.0,0.0,6.06371450424194,1.22130084037781,0.0,5.31894159317017,0.0833333358168602,4.79122352600098,0.0,0.0,0.0,0.537457466125488,0.0,3.9022970199585,0.0,1.5,0.0,1.65565967559814,0.117851130664349,2.0800838470459,16.0433826446533,0.0,1.22610127925873,0.0,0.0,14.6610174179077,0.0,0.5,0.272165536880493,0.0,111.0,0.0,22.570405960083,0.0,1.0,220.0,0.0,0.0,692.318664550781,0.0,0.0,0.0481125228106976,795.164123535156,0.0,0.693322777748108,27.3180313110352,0.0,0.0,0.212378948926926,1123.52844238281,22.7555408477783,0.0,0.0,469.049987792969,0.0,1155.88635253906,0.0,0.0,0.0,653.085571289062,4.70043992996216,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,1.0,2.30940103530884,0.0,0.0,0.0,1.68686532974243,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,7.61131620407104,,0.0,0.0,4.16708517074585,0.0,0.5,0.0,0.0,0.567601501941681,2.94260811805725,2.0,0.0,0.0625,0.0,2.46625971794128,2.0,0.408514112234116,2.0,2.0,0.120710678398609,1.40266084671021,-0.299251973628998
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,0.0,0.492799282073975,0.446945697069168,0.0,-0.030154749751091,,0.594861328601837,0.0788675099611282,0.0,0.0311528146266937,1.0,0.492799282073975,0.020412415266037,34.0,3.30192732810974,-0.0345791764557362,,0.0,,0.182246178388596,,0.0,0.0,0.0,0.178445711731911,0.0,0.128867506980896,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,,0.0,,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0559016987681389,0.0,,0.0,,0.025000000372529,,,7.0,0.0,0.0,0.0,,0.0,5.81999111175537,0.0,,,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,,,0.0,,1.59538793563843,,0.0,0.0,1.10517168045044,0.0,0.0,9.85443305969238,0.0,0.348461717367172,0.0,,9.5781946182251,,0.400000005960464,0.144337564706802,0.0,60.0,0.0,10.5505771636963,0.0,0.0,64.0,0.0,,299.339477539062,0.0,0.0,0.102062076330185,315.014465332031,,0.509001314640045,8.35654258728027,0.0,0.0,0.0721687823534012,353.282562255859,4.02417182922363,0.0,,233.039993286133,0.0,239.568893432617,0.0,0.0,0.0,72.6786575317383,4.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,4.63110256195068,44.7000007629395,,,2.72213649749756,0.0,0.25,,1.0,0.100000001490116,1.78531277179718,0.0,1.15470051765442,0.0,0.0,1.20885801315308,4.0,0.134822562336922,1.0,4.0,0.0,0.734680831432343,-0.061790119856596
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,0.0,1.47827804088593,0.444296807050705,0.0,-0.0129032032564282,0.0,1.55802857875824,0.13738726079464,0.0,-0.00937795545905828,0.0,2.07593297958374,0.00801875349134207,42.0,1.65096366405487,-0.00886305514723063,0.0,0.0,1.0,0.48582935333252,0.0,0.0,5.85380077362061,0.0,0.461769163608551,0.0,0.50458174943924,0.0,0.0,0.0,7.11111116409302,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0550550147891045,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,0.0,4.19837713241577,0.760079681873322,0.0,3.87279200553894,0.0,2.86036610603333,0.0,0.0,0.0,0.16666667163372,0.0,1.81676292419434,0.0,1.65096366405487,0.0,1.33160018920898,0.0,0.0,17.4327297210693,0.0,0.504473328590393,0.0,0.0,11.2841081619263,0.0,0.400000005960464,0.0680413842201233,0.0,67.0,0.0,16.5682163238525,0.0,0.0,84.0,0.0,0.0,496.256896972656,3.0,0.333333343267441,0.0680413842201233,538.678894042969,0.0,0.60877937078476,14.9282035827637,0.0,0.0,0.20412415266037,672.976928710938,8.72638034820557,0.0,0.0,184.029998779297,0.0,512.916015625,0.0,0.0,0.0,180.876937866211,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5206446647644,52.0400009155273,0.0,0.0,2.88233089447021,0.0,0.0,0.0,0.0,0.355648905038834,2.20967483520508,0.0,0.0,0.0,0.0,1.28393113613129,0.0,0.0605827607214451,0.0,0.0,0.0277777779847383,0.726155757904053,-0.0120040671899915
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,0.0,0.925812005996704,0.649025022983551,0.0,0.0282875541597605,,0.91561895608902,0.275388777256012,0.0,-0.020195335149765,1.0,0.977640509605408,0.132806643843651,52.0,9.56307411193848,-0.00795106776058674,,0.0,,0.377151131629944,0.0,0.0,4.44554471969604,0.0,0.342168807983398,0.0,0.321392446756363,0.0,0.0,0.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,,5.61224508285522,0.0,0.0,0.0,1.0,4.0,0.0,0.0320750139653683,0.0,0.0,0.0,,0.0226804614067078,0.0,,12.0,0.0,0.0,0.0,,0.0,8.81155490875244,0.0,,,5.8256983757019,0.492799282073975,0.0,4.59480619430542,0.0,3.48938250541687,0.0,,,0.0,,2.20015907287598,,0.0,1.0,1.70750749111176,0.0,0.0,13.4944448471069,0.0,0.857710719108582,0.0,,13.2458248138428,,0.5,0.504431009292603,0.0,148.0,0.0,15.0520219802856,0.0,0.0,226.0,0.0,,561.208374023438,1.0,0.0,0.102062076330185,596.182495117188,,0.730044305324554,12.9965543746948,0.0,0.0,0.0721687823534012,691.960754394531,8.83064746856689,0.0,,444.029998779297,0.0,571.095458984375,0.0,0.0,0.0,378.933258056641,4.58496236801147,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.55299711227417,0.0,0.0,0.0,0.25,,0.0,0.0,,0.0,5.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,,0.0,7.10364055633545,32.6699981689453,,,3.91025257110596,0.0,0.0,,0.0,0.259272485971451,2.69850420951843,0.0,1.0,0.0,0.0,1.70629465579987,1.0,0.0649356469511986,1.0,2.0,0.0,0.976404905319214,-0.0352137945592403
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.584445416927338,0.0,5.07260036468506,2.69017839431763,0.0,-0.0395347066223621,0.0,5.97718906402588,1.70590054988861,0.0,-0.0138863427564502,1.0,8.53145694732666,1.16393792629242,96.0,3.96540641784668,0.00565024605020881,0.0,0.0,4.0,5.94472932815552,0.0,0.0,6.99928522109985,0.0,5.07513189315796,0.730296730995178,5.51774215698242,0.0,2.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.17479181289673,0.0,0.0372678004205227,0.0,1.0,2.65927982330322,0.25,0.184332758188248,0.0,1.0,0.0,0.0,0.278502225875854,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,13.4996356964111,0.0,0.0,0.0,8.34304141998291,2.13230037689209,0.0,8.34166049957275,0.20412415266037,6.90099382400513,0.0,0.0,0.0,1.06674861907959,0.0,4.82265472412109,0.0,4.4615421295166,0.0,4.03859043121338,0.20412415266037,1.85053586959839,56.8876953125,2.0,2.42504143714905,0.0,0.0,31.5867538452148,0.0,0.5,1.55934536457062,0.0,235.0,0.0,73.2724914550781,0.0,1.0,567.0,0.0641500279307365,0.0,1708.55078125,0.0,0.0,0.347716152667999,2025.01196289062,0.0,0.96532541513443,90.4400482177734,0.0,0.0,0.615596115589142,2885.89379882812,42.1304550170898,0.0,0.0,478.079986572266,0.0,2677.8310546875,0.0,0.0,0.0,2071.3046875,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,12.8249940872192,62.6800003051758,0.0,0.0,7.62444305419922,0.0,0.0,0.0,0.0,2.80946946144104,8.20241355895996,2.0,0.0,0.454568654298782,0.0,6.16645097732544,2.0,0.508817732334137,0.0,2.0,1.65731203556061,3.44831490516663,-0.194331899285316
-InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.0,0.0,4.61717653274536,1.74880015850067,0.0,0.0397100225090981,0.0,8.6706075668335,0.963543474674225,0.0,-0.111594177782536,0.0,14.3914127349854,0.568590462207794,112.0,1.72610878944397,-0.188921749591827,0.0,0.0,0.0,1.49564480781555,0.0,0.0,12.835376739502,0.0,2.1728196144104,0.0,2.8526816368103,0.0,0.0,0.0,14.9173555374146,0.0,0.0,4.0,0.0,0.0,0.0,0.0,5.32525968551636,0.0,0.0,0.0,0.75,2.20320010185242,0.200000002980232,0.0572916679084301,0.0,0.0,0.0,0.0,0.13378694653511,0.0,0.0,41.0,0.0,0.0,0.0,0.0,0.0,14.6019296646118,0.0,0.0,0.0,9.43042850494385,1.77215361595154,0.0,9.09147071838379,0.0,8.100341796875,0.0,0.0,0.0,0.64494389295578,0.0,7.3269305229187,0.0,20.4354267120361,4.0,6.19129323959351,0.0,0.0,22.9888896942139,0.0,3.77655386924744,0.0,0.0,23.3289241790771,0.0,0.428571432828903,2.81698250770569,0.0,250.0,0.0,36.6578483581543,0.0,0.0,670.0,0.0,0.0,1508.57116699219,8.0,1.00943446159363,0.148148149251938,1856.923828125,0.0,0.664173722267151,45.6509590148926,0.0,0.0,0.510129749774933,2829.77001953125,47.5290069580078,0.0,0.0,776.059997558594,0.0,3168.52270507812,0.0,0.0,0.0,2699.17749023438,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4352989196777,138.220001220703,0.0,0.0,5.88431596755981,0.0,0.0,0.0,0.0,0.685395419597626,4.64628219604492,0.0,0.0,0.0,0.0,3.44784903526306,0.0,0.319388926029205,0.0,0.0,0.165614366531372,2.49830198287964,-0.0702592208981514
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,0.0,1.4851268529892,0.802286446094513,0.0,-0.0793997123837471,0.0,1.58329737186432,0.429510623216629,0.0,0.0883279070258141,0.0,1.59039437770844,0.0621117502450943,46.0,0.5,0.0226432234048843,0.0,2.0,0.0,1.12669742107391,0.0,0.0,2.94168281555176,0.0,0.96075040102005,0.0,1.11569237709045,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.40828394889832,0.0,0.039283711463213,0.0,1.0,1.99111115932465,0.0,0.050458237528801,0.577350258827209,0.0,0.0,0.0,0.108646027743816,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,0.0,4.73638200759888,0.70412415266037,0.0,4.09142303466797,0.0,3.10194778442383,0.0,0.0,0.0,0.16666667163372,0.0,2.08992266654968,0.0,1.65096366405487,0.0,1.28006839752197,0.0,0.0,122.962066650391,0.0,0.835406422615051,0.0,0.0,21.2263793945312,0.0,0.5,0.136082768440247,0.0,89.0,0.0,34.8988609313965,0.0,0.0,121.0,0.117851130664349,0.0,649.232971191406,0.0,0.0,0.151374712586403,689.927185058594,0.0,0.485542684793472,38.2523918151855,0.0,0.5,0.267528623342514,836.4453125,27.2384014129639,0.0,0.0,351.040008544922,0.0,590.442687988281,0.0,0.0,0.0,391.256774902344,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.447213590145111,0.0,0.0,0.0,1.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,7.94543743133545,38.689998626709,0.0,0.0,4.50303983688354,0.0,0.0,0.0,0.0,1.01856088638306,4.28472709655762,0.0,0.0,0.0,0.0,1.93882322311401,4.0,0.448450475931168,0.0,2.0,0.140859037637711,1.18412029743195,-0.232230767607689
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.0,0.0,3.42143082618713,1.68647444248199,0.0,-0.0341699831187725,0.0,5.02519607543945,1.01064896583557,0.0,0.0136532988399267,1.0,6.83550786972046,0.663553297519684,98.0,9.72837352752686,-0.0104576088488102,0.0,0.0,0.0,1.22168064117432,0.0,0.0,17.9952964782715,0.0,1.7175041437149,0.0,1.9637246131897,0.0,0.0,0.0,13.0050001144409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.17479181289673,0.0,0.0441941730678082,0.0,0.800000011920929,2.40000009536743,0.333333343267441,0.153896108269691,0.0,0.0,0.0,0.0,0.218667790293694,0.0,0.0,29.0,0.0,1.0,0.0,0.0,0.0,12.6983060836792,0.0,0.0,0.0,8.66470336914062,1.29794895648956,0.0,8.04429340362549,0.0,7.00023889541626,0.0,0.0,0.0,0.480313450098038,0.0,5.66181039810181,0.0,5.9316611289978,4.0,4.6181435585022,0.0,0.0,19.9089260101318,0.0,3.27479839324951,0.0,0.0,21.2179279327393,0.0,0.444444447755814,2.62443423271179,0.0,276.0,0.0,31.0482978820801,0.0,0.0,590.0,0.0785674229264259,0.0,1214.70654296875,5.0,0.0,0.37359693646431,1457.87768554688,0.0,0.839925944805145,31.4352073669434,0.0,0.0,0.619346439838409,2120.61108398438,24.660737991333,0.0,0.0,783.030029296875,0.0,1998.58044433594,0.0,0.0,0.0,1520.55810546875,5.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.26940941810608,0.0,0.0,0.0,1.4816472530365,0.0,0.0,0.0,0.0,0.0,8.0,0.0,1.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,10.0512342453003,40.5400009155273,0.0,0.0,5.87382888793945,0.0,0.0,0.0,0.0,0.564284384250641,4.50619506835938,1.0,0.0,0.0,0.0,3.32010507583618,1.0,0.167921483516693,0.0,1.0,0.116837978363037,2.44508051872253,-0.0559106990695
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,0.0,2.93108129501343,2.07339024543762,0.0,0.196051120758057,0.0,4.20715475082397,1.06930863857269,0.0,-0.035453774034977,0.0,5.50676584243774,0.457961708307266,124.0,16.3074645996094,-0.322182655334473,0.0,2.0,0.0,1.36898148059845,0.0,0.0,19.6782150268555,0.0,1.51242673397064,0.0,1.42923772335052,0.0,0.0,0.0,26.0357151031494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.7889270782471,0.0,0.0,0.0,0.888888895511627,10.053539276123,0.200000002980232,0.0277777779847383,1.26491105556488,0.0,0.0,0.0,0.0277777779847383,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,20.777811050415,0.0,0.0,0.0,13.5656108856201,1.15181839466095,0.0,10.5544385910034,0.0,8.48372745513916,0.0,0.0,0.0,0.248005643486977,0.0,6.11735105514526,0.0,5.00828838348389,2.0,4.73459577560425,0.0,0.0,31.0978755950928,2.0,2.94688487052917,0.0,0.0,29.9925518035889,0.0,0.470588237047195,1.70861983299255,0.0,690.0,0.0,37.5414886474609,0.0,0.0,2388.0,0.0,0.0,1593.48608398438,2.0,0.0,0.0833333358168602,1729.32397460938,0.0,0.946303427219391,42.6492881774902,0.0,0.200000002980232,0.0962250456213951,2116.28857421875,43.9776573181152,0.0,0.0,3600.0400390625,0.0,2239.41625976562,0.0,0.0,0.0,2128.32373046875,5.80735492706299,0.0,0.0,4.0,0.544508993625641,0.0,0.0,0.0,0.0,2.0,8.30852031707764,0.0,0.0,0.0,3.53208184242249,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,4.0,0.0,8.0,0.0,0.0,0.0,2.0,18.1681632995605,52.5999984741211,0.0,0.0,10.9991140365601,0.0,0.0,0.0,0.0,0.635919213294983,7.57551145553589,2.0,0.0,0.0,0.0,5.35370397567749,6.0,0.544975399971008,0.0,10.0,0.0448895953595638,3.17791032791138,-0.3643958568573
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.0,0.0,1.79574406147003,1.50659394264221,0.0,0.0515047647058964,0.0,2.40597558021545,0.904206097126007,0.0,-0.00813751015812159,0.0,2.81221532821655,0.471527725458145,70.0,4.25141477584839,0.00181239494122565,0.0,0.0,0.0,0.969276964664459,0.0,0.0,9.28654956817627,0.0,1.34551644325256,0.0,1.3109050989151,0.0,0.0,0.0,10.5155553817749,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.67999982833862,0.0,0.144337564706802,0.0,0.800000011920929,2.53439998626709,0.0,0.172115340828896,0.0,1.0,0.0,0.0,0.193159401416779,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,9.96625518798828,0.0,0.0,0.0,6.79202508926392,0.826132595539093,0.0,5.86735773086548,0.0,4.88631916046143,0.0,0.0,0.0,0.0833333358168602,0.0,3.66984391212463,0.0,2.18224716186523,1.0,2.75011658668518,0.0,0.0,21.5677051544189,0.0,1.85044085979462,0.0,0.0,19.3642997741699,0.0,0.444444447755814,0.997713088989258,0.0,199.0,0.0,27.0876274108887,0.0,0.0,316.0,0.117851130664349,0.0,1016.06811523438,2.0,0.111111111938953,0.234708055853844,1159.12255859375,0.0,0.613473117351532,22.1403484344482,1.15470051765442,0.0,0.359116762876511,1536.21325683594,17.3366813659668,0.0,0.0,659.049987792969,0.0,1226.01843261719,0.0,0.0,0.0,940.0625,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,8.5506534576416,105.199996948242,0.0,0.0,5.53479862213135,0.0,0.5,0.0,2.0,0.471288859844208,4.40403032302856,0.0,0.0,0.0,0.0,3.40361046791077,1.0,0.133217498660088,0.0,1.0,0.0340206921100616,2.51868653297424,-0.104584738612175
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.0,0.0,4.33941173553467,2.28589010238647,1.0,-0.0490234531462193,0.0,6.55996513366699,1.43611574172974,0.0,-0.0712273344397545,0.0,8.71617889404297,0.881629109382629,126.0,2.40337419509888,0.132629066705704,0.0,2.0,0.0,1.83377695083618,0.0,0.0,11.2818155288696,0.0,2.49008822441101,0.0,2.80936861038208,0.0,0.0,0.0,18.7810649871826,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.13148307800293,0.0,0.0360843911767006,0.0,0.857142865657806,4.06559991836548,0.0,0.113149493932724,0.308606714010239,0.0,0.0,0.0,0.189652025699615,1.0,0.0,39.0,0.0,0.0,0.0,0.0,0.0,17.267219543457,0.0,0.0,0.0,11.5284070968628,1.67072820663452,0.0,10.2978897094727,0.0,9.13009738922119,0.0,0.0,0.0,0.472201973199844,0.0,7.33065891265869,0.0,7.65446805953979,2.0,5.54295110702515,0.0,0.0,33.5311241149902,0.0,3.82479858398438,0.0,0.0,34.2214508056641,0.0,0.461538463830948,2.61286687850952,0.0,513.0,0.0,46.4125518798828,0.0,0.0,1419.0,0.0962250456213951,0.0,1831.62060546875,7.0,0.0,0.315235257148743,2151.85913085938,0.0,0.897500991821289,51.0500640869141,0.0,0.0909090936183929,0.642931520938873,3052.03735351562,45.5007095336914,0.0,0.0,1657.06994628906,0.0,3004.08813476562,0.0,0.0,0.0,2507.6748046875,5.58496236801147,0.0,0.0,4.0,0.855542063713074,0.0,0.0,0.0,0.0,1.0,3.27204895019531,0.0,0.0,0.0,6.7122049331665,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,14.632926940918,93.4100036621094,0.0,0.0,8.38192462921143,0.0,0.814325273036957,0.0,2.0,0.881479382514954,6.5065655708313,1.0,0.0,0.0,0.0,4.83308792114258,3.0,0.588057518005371,0.0,1.0,0.151469692587852,3.47943186759949,-0.277344197034836
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0242806822061539,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.2147979736328,0.0,0.0,0.0,0.0,4.533522605896,0.0,0.5,0.0,0.0,6.0,0.0,4.66901445388794,0.0,0.0,4.0,0.0,0.0,44.1005363464355,0.0,0.0,0.0,30.7144584655762,0.0,0.441765785217285,0.0,0.0,0.0,0.0,11.5047273635864,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.21896457672119,0.0,0.0,0.0,1.06904494762421,0.0,0.0,0.0,0.0,0.0,0.303045749664307,0.0,0.0,0.0,0.0,0.0,0.0,0.161535024642944,0.0,1.0,0.0,0.0,-0.105048194527626
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,0.199757739901543,0.0,6.61532211303711,4.50700235366821,0.0,-0.0219985377043486,0.0,10.8521718978882,3.24103736877441,0.0,0.00659458059817553,0.0,14.6849966049194,2.38859844207764,130.0,12.3649597167969,0.0084612900391221,0.0,0.0,0.0,4.29852485656738,0.0,0.0,21.3989067077637,0.0,7.0228099822998,6.78693008422852,9.25261974334717,0.0,0.0,0.0,15.5232000350952,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.25,0.0,0.0721687823534012,0.0,0.833333313465118,2.11111116409302,0.100000001490116,0.347061187028885,0.0,0.0,0.0,0.0,0.712453961372375,0.0,0.0,46.0,0.0,2.0,0.0,0.0,0.0,15.5351696014404,1.0,0.0,0.0,10.4831123352051,2.3372950553894,0.0,10.2627420425415,0.227062076330185,9.77254295349121,0.0,0.0,0.0,1.22124040126801,0.0,8.03020572662354,0.0,6.63197565078735,2.0,6.55419063568115,0.448623448610306,3.32753610610962,23.5489387512207,4.0,5.0547513961792,0.0,0.0,25.6641845703125,0.0,0.454545468091965,3.95161271095276,0.0,399.0,0.0,41.6604614257812,0.0,2.0,941.0,0.0721687823534012,0.0,1874.59851074219,3.0,0.0,0.459775775671005,2345.3486328125,0.0,0.911016583442688,48.3246421813965,0.0,0.0,1.06862235069275,3711.65356445312,37.328369140625,0.0,0.0,1939.02001953125,0.0,3939.37255859375,1.0,0.0,0.0,3001.29565429688,5.45943164825439,0.0,0.0,1.0,0.25,0.0,0.0,0.0,0.0,0.0,4.58493947982788,0.0,0.0,0.0,2.30957436561584,0.0,2.14913988113403,1.0,0.0,0.0,4.0,1.0,0.0,3.0,0.0,6.0,0.0,0.0,0.0,3.0,13.1785202026367,40.4599990844727,0.0,0.0,8.50334453582764,1.0,0.0,0.0,0.0,1.56142044067383,7.79806137084961,0.0,0.0,0.141590550541878,0.0,7.10047435760498,1.0,0.14064534008503,0.0,6.0,0.726252615451813,5.82190704345703,-0.0505571849644184
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.81159281730652,0.0,4.5,0.0,0.0,-0.146240457892418,0.0,1.5,0.0,0.0,0.109680347144604,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,6.0,6.56038331985474,0.0,0.0,0.0,0.0,2.47959184646606,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.75,0.0,0.0,0.0,0.5,2.22222232818604,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,3.25,2.5,0.0,4.5,0.5,2.25,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,54.2765197753906,0.0,0.0,0.0,0.0,18.7104244232178,0.0,0.333333343267441,0.0,0.0,34.0,0.0,69.986946105957,0.0,2.0,58.0,0.0,0.0,708.911071777344,0.0,0.0,0.0,771.783020019531,0.0,0.592920899391174,78.4147796630859,0.0,0.0,0.0,998.993408203125,0.0,0.0,0.0,7.05999994277954,0.0,581.665893554688,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.80336046218872,0.0,0.0,0.0,3.65168023109436,0.0,0.0,0.0,0.0,3.38643431663513,5.55798292160034,0.0,0.0,0.728931486606598,0.0,2.89285707473755,2.0,0.292480915784836,0.0,0.0,3.7193877696991,0.0,-0.109680347144604
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,0.0,0.781474411487579,0.210909992456436,0.0,0.0493883118033409,,0.55258584022522,0.112309105694294,0.0,-0.0204417463392019,1.0,0.34552201628685,0.0123475287109613,38.0,2.38110160827637,-0.0723515152931213,,0.0,0.0,0.203378573060036,0.0,0.0,1.65096366405487,0.0,0.143810361623764,0.0,0.0786566063761711,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.76000022888184,0.0,0.0,0.0,0.75,7.0,0.650697648525238,0.0,0.0,0.0,0.0,,0.0,0.0,,8.0,0.0,1.0,0.0,,0.0,7.98312759399414,0.0,,,4.66390228271484,0.696923434734344,0.0,3.83817052841187,0.0,2.17532134056091,0.0,,,0.0,,1.07868528366089,,0.0,0.0,0.581224262714386,0.0,0.0,13.0433835983276,0.0,0.485702246427536,0.0,,10.910008430481,,0.428571432828903,0.16666667163372,0.0,98.0,0.0,12.4906749725342,0.0,0.0,146.0,0.0,,313.257110595703,0.0,0.0,0.0,309.374664306641,,0.437176257371902,9.66073799133301,0.0,0.0,0.0,320.277740478516,7.32864665985107,0.0,,271.049987792969,0.0,250.010055541992,0.0,0.0,0.0,182.89128112793,4.32192802429199,,,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.04004192352295,0.0,0.0,0.0,0.200000002980232,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,,0.0,5.77945756912231,69.9700012207031,,,2.92729997634888,0.0,0.0,,0.0,0.205971077084541,1.96019756793976,1.0,1.0,0.0,0.0,1.01174747943878,1.0,0.254600375890732,1.0,3.0,0.0,0.499932050704956,-0.126329034566879
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,,1.13807117938995,0.259390205144882,,-0.0598856881260872,,1.04044008255005,0.0496903993189335,,0.0249763056635857,,1.13807117938995,0.00555555569007993,36.0,3.96540641784668,-0.000886865018401295,,,,0.206806227564812,,0.0,4.29827976226807,,0.16243277490139,0.0,0.137870818376541,0.0,0.0,,6.125,0.0,,,0.0,,0.0,,2.51999998092651,0.0,0.0,0.0,0.333333343267441,1.48760330677032,0.333333343267441,0.0277777779847383,0.0,,,,0.0248451996594667,,,8.0,,,0.0,,0.0,5.98312759399414,0.0,,,3.80453038215637,0.471404522657394,,3.23902487754822,0.0,2.54033637046814,0.0,,,0.16666667163372,,1.50166130065918,,1.0,0.0,1.02437734603882,0.0,0.0,9.54893779754639,0.0,0.333333343267441,0.0,,8.66418361663818,,0.25,0.0833333358168602,0.0,54.0,0.0,11.3283681869507,0.0,0.0,60.0,0.0,,310.432037353516,2.0,0.0,0.0833333358168602,331.359985351562,,0.462202519178391,10.1028366088867,0.0,0.0,0.16666667163372,393.240386962891,2.66418385505676,0.0,,140.020004272461,,277.594329833984,0.0,,,60.4979057312012,4.0,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,4.0,,0.0,,,,0.0,4.20382833480835,40.4599990844727,,,2.27456378936768,0.0,0.0,,,0.129099443554878,1.48871433734894,0.0,0.0,0.0,,0.881731867790222,0.0,0.121545106172562,,0.0,0.0166666675359011,0.464163094758987,-0.0249763056635857
-InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.060145765542984,0.0,7.19047498703003,1.82625269889832,0.0,-0.018900953233242,0.0,10.1089773178101,1.16705667972565,0.0,0.0220991708338261,1.0,10.0242471694946,0.780718088150024,138.0,4.49389934539795,-0.0283710695803165,0.0,2.0,0.0,3.07395648956299,0.0,0.0,12.5630760192871,0.0,3.78436970710754,1.00943446159363,3.11620116233826,0.0,2.0,0.0,23.2806129455566,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.66686534881592,0.0,0.127240225672722,0.0,0.857142865657806,4.95074367523193,1.04591155052185,0.225366085767746,1.77620780467987,0.0,0.0,0.0,0.301487296819687,0.0,0.0,45.0,0.0,2.0,0.0,0.0,0.0,20.353006362915,0.0,0.0,0.0,12.6221523284912,2.46021509170532,0.0,11.7646322250366,0.0962250456213951,10.2597179412842,0.0,0.0,0.0,1.49619376659393,0.0,7.22895383834839,0.0,7.24357318878174,2.0,4.14679431915283,0.260491460561752,2.57647395133972,32.0068016052246,2.0,3.14630675315857,0.0,0.0,31.1552925109863,0.0,0.461538463830948,2.45596694946289,0.0,554.0,0.0,47.1987838745117,0.0,1.0,1953.0,0.19245009124279,0.0,1697.35424804688,0.0,0.0,0.383276641368866,1977.16955566406,0.0,0.868225872516632,54.3528060913086,0.0,0.200000002980232,0.594116032123566,2803.11279296875,47.5783386230469,0.0,0.0,2779.07006835938,0.0,2717.208984375,0.0,0.0,0.0,2305.40551757812,5.75488758087158,0.0,0.0,5.0,1.39262914657593,0.0,0.0,0.0,0.0,2.0,4.42018032073975,0.0,0.0,0.0,7.87068605422974,0.0,1.28846752643585,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,16.767162322998,96.3000030517578,0.0,0.0,9.4694938659668,0.0,0.0,0.0,0.0,1.3501250743866,7.65508651733398,2.0,0.0,0.0372678004205227,0.0,5.6417179107666,8.0,0.830437839031219,0.0,4.0,0.470562428236008,3.62765455245972,-0.424937665462494
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.0,0.0,3.550696849823,1.92537701129913,0.0,0.075736828148365,0.0,6.73499441146851,1.1491014957428,0.0,-0.106043800711632,1.0,8.92454242706299,0.746712982654572,108.0,9.68753623962402,0.0587508380413055,0.0,0.0,0.0,1.44852340221405,0.0,0.0,18.7352771759033,0.0,2.28156542778015,0.0,2.64270901679993,0.0,0.0,0.0,14.9173555374146,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.01171875,0.0,0.0441941730678082,0.0,1.0,2.72000002861023,0.25,0.150477677583694,0.0,0.0,0.0,0.0,0.222629010677338,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,14.2756567001343,0.0,0.0,0.0,9.59222412109375,1.48877549171448,0.0,8.93194484710693,0.0,7.3015193939209,0.0,0.0,0.0,0.502291202545166,0.0,6.89478397369385,0.0,8.72006130218506,4.0,5.19998979568481,0.0,0.0,21.9089260101318,0.0,3.65280485153198,0.0,0.0,23.1627388000488,0.0,0.5,2.8314642906189,0.0,276.0,0.0,34.4358558654785,0.0,0.0,733.0,0.0785674229264259,0.0,1443.34301757812,5.0,0.0,0.363402307033539,1746.09008789062,0.0,0.916110217571259,35.8269233703613,0.0,0.0,0.623909473419189,2573.46508789062,37.2655754089355,0.0,0.0,989.030029296875,0.0,2599.70703125,0.0,0.0,0.0,2291.22631835938,5.32192802429199,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,2.0,2.62908172607422,0.0,0.0,0.0,3.995924949646,0.0,0.0,0.0,0.0,0.0,8.0,0.0,2.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,11.5122690200806,37.3800010681152,0.0,0.0,6.60754251480103,0.0,0.0,0.0,0.0,0.637813568115234,5.01062250137329,2.0,0.0,0.0,0.0,3.69674801826477,2.0,0.300285905599594,0.0,1.0,0.160414382815361,2.91090154647827,-0.157956093549728
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,,1.44017744064331,0.861140131950378,,-0.00858548190444708,,2.34362530708313,0.345625728368759,,-0.00100874260533601,,3.05891346931458,0.18893301486969,64.0,12.4071960449219,-4.63296273665037e-05,,,,0.491756230592728,,0.0,11.3998241424561,,0.650328814983368,0.0,0.685604989528656,0.0,0.0,,9.55102062225342,0.0,,0.0,0.0,,0.0,,4.48148155212402,0.0,0.0,0.0,0.75,2.26843094825745,0.0,0.0598527938127518,0.0,,,,0.0423489958047867,,,17.0,,,0.0,,0.0,9.09601211547852,0.0,,,6.37700986862183,0.538451671600342,,5.32368564605713,0.0,4.43315410614014,0.0,,,0.164266422390938,,3.60758376121521,,2.38110160827637,2.0,2.79330086708069,0.0,0.0,13.7744693756104,0.0,1.37313032150269,0.0,,14.3320922851562,,0.428571432828903,0.885919213294983,0.0,151.0,0.0,18.6641845703125,0.0,0.0,240.0,0.0,,761.106994628906,3.0,0.0,0.185395404696465,861.534057617188,,0.728019118309021,17.9962768554688,0.0,0.0,0.190371423959732,1113.91076660156,13.9962759017944,0.0,,420.010009765625,,1015.08331298828,0.0,,,706.953125,4.70043992996216,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,10.0,0.0,0.0,9.0,,0.0,,,,0.0,7.14336585998535,20.2299995422363,,,4.21164083480835,0.0,0.0,,,0.220051839947701,2.88317441940308,0.0,0.0,0.0,0.0,1.9888436794281,0.0,0.0548681356012821,,0.0,0.0426901616156101,1.3354606628418,-0.0177934914827347
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,0.0,0.492799282073975,0.346842378377914,1.0,0.0126920975744724,0.0,0.594861328601837,0.104142971336842,0.0,-0.046887319535017,0.0,0.492799282073975,0.0398409552872181,34.0,4.94145393371582,0.050220463424921,0.0,0.0,1.0,0.254376620054245,0.0,0.0,3.49413561820984,0.0,0.237054884433746,0.0,0.149319648742676,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0175682101398706,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,0.0,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.0,1.59538793563843,0.0,0.0,1.0,1.10517168045044,0.0,0.0,16.0727424621582,0.0,0.348461717367172,0.0,0.0,10.2841081619263,0.0,0.400000005960464,0.144337564706802,0.0,60.0,0.0,11.2841081619263,0.0,0.0,64.0,0.0,0.0,378.303131103516,1.0,0.0,0.102062076330185,392.944763183594,0.0,0.795129299163818,11.2358455657959,0.0,0.0,0.0721687823534012,439.270172119141,7.39401006698608,0.0,0.0,140.020004272461,0.0,318.197357177734,0.0,0.0,0.0,117.465454101562,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.09761476516724,,0.0,0.0,2.91575193405151,0.0,0.0,0.0,0.0,0.117851130664349,1.76216542720795,2.0,0.0,0.0,0.0,1.18570220470428,1.0,0.128436282277107,0.0,1.0,0.0,0.635264992713928,-0.0649667978286743
-InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.0,0.0,3.59046268463135,2.04104924201965,0.0,0.119103193283081,0.0,6.02878427505493,1.35427641868591,0.0,-0.21305239200592,1.0,7.78564262390137,0.760173320770264,104.0,0.843432664871216,0.263420313596725,0.0,1.0,0.0,1.82831072807312,0.0,0.0,7.08457851409912,0.0,2.62056612968445,0.0,2.96916842460632,0.0,0.0,0.0,13.9591836929321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41311120986938,0.0,0.108260184526443,0.0,0.800000011920929,2.49215793609619,0.25,0.20024074614048,0.666666686534882,0.0,0.0,0.0,0.313969641923904,0.0,0.0,30.0,0.0,2.0,0.0,0.0,0.0,13.568549156189,0.0,0.0,0.0,9.09655570983887,1.50166130065918,0.0,8.49987030029297,0.0,7.32745742797852,0.0,0.0,0.0,0.393228679895401,0.0,6.4482626914978,0.0,7.26615476608276,0.0,4.59021759033203,0.0,0.0,29.2511005401611,0.0,3.52473711967468,0.0,0.0,25.660005569458,0.0,0.444444447755814,2.28035736083984,0.0,292.0,0.0,40.1263198852539,0.0,0.0,671.0,0.19245009124279,0.0,1373.50537109375,0.0,0.0,0.454530030488968,1654.8076171875,0.0,0.934294581413269,41.2104454040527,1.10520946979523,0.0,0.808083415031433,2422.205078125,40.1584091186523,0.25,0.0,1258.08996582031,0.0,2214.43139648438,0.0,0.0,0.0,1876.48706054688,5.24792766571045,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,1.0,0.0,0.0,6.0,11.1769514083862,154.220001220703,0.0,0.0,6.84737682342529,0.0,1.14471423625946,0.0,3.0,0.838446617126465,5.6267409324646,0.0,1.19055080413818,0.0,0.0,4.33593511581421,4.0,0.653517544269562,0.0,3.0,0.177353382110596,3.27443957328796,-0.380833715200424
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,0.0,1.06903564929962,0.106544405221939,0.0,0.192991003394127,,1.40829122066498,0.025000000372529,0.0,-0.156677961349487,1.0,0.735702276229858,0.00340206897817552,36.0,1.0,0.0461367107927799,,1.0,0.0,0.205973833799362,0.0,0.0,1.0,0.0,0.200123250484467,0.0,0.0596225038170815,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,,2.51999998092651,0.0,0.0456435456871986,0.0,1.0,1.25,0.25,0.0390463136136532,0.70710676908493,0.0,0.0,,0.0166666675359011,0.0,,7.0,0.0,0.0,0.0,,0.0,5.98312759399414,0.0,,0.0,3.84253525733948,0.402368932962418,0.0,3.07651543617249,0.0,2.56349611282349,0.0,,,0.117851130664349,,1.82872819900513,,0.0,0.0,0.664557635784149,0.0,0.0,11.0433835983276,0.0,0.25,0.0,0.0,10.2421007156372,,0.5,0.0833333358168602,0.0,51.0,0.0,13.2655143737793,0.0,0.0,61.0,0.117851130664349,,216.992462158203,0.0,0.0,0.201184466481209,236.928314208984,,0.564639210700989,9.60148525238037,0.0,0.0,0.16666667163372,289.521301269531,4.88103008270264,0.0,0.0,88.0500030517578,0.0,148.8271484375,0.0,0.0,0.0,45.0775375366211,4.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.03338575363159,58.9700012207031,,0.0,2.11933207511902,0.0,0.0,,0.0,0.107978478074074,1.31916093826294,0.0,1.0,0.0,0.0,0.837936818599701,2.0,0.346346616744995,1.0,2.0,0.0117851132526994,0.459378451108932,-0.255623072385788
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,-0.00635908078402281,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4877414703369,0.0,0.0,0.0,0.0,4.83597040176392,0.0,0.5,0.0,0.0,9.0,0.0,6.94943475723267,0.0,0.0,9.0,0.0,0.0,162.695770263672,0.0,0.0,0.0,134.804580688477,0.0,0.857484340667725,0.0,0.0,0.0,0.0,103.386726379395,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.34164071083069,62.6500015258789,0.0,0.0,1.42082035541534,0.0,0.0,0.0,0.0,0.335410207509995,1.25623059272766,1.0,0.0,0.0,0.0,0.0,1.0,0.0396737493574619,0.0,0.0,0.0,0.0,-0.0134777948260307
-InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.0,0.0,2.53423357009888,0.925346910953522,0.0,-0.0300188530236483,0.0,2.9505307674408,0.398022681474686,0.0,-0.000611513911280781,0.0,3.73431468009949,0.170988291501999,84.0,5.99731492996216,-0.0243281088769436,0.0,0.0,0.0,0.931197345256805,0.0,0.0,10.9420738220215,0.0,0.869828402996063,0.0,0.863490998744965,0.0,0.0,0.0,13.4320983886719,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.25,0.0,0.0,0.0,1.0,3.72889423370361,0.0,0.0518340393900871,0.0,0.0,0.0,0.0,0.0889038145542145,0.0,0.0,23.0,0.0,0.0,0.0,0.0,0.0,12.2507123947144,0.0,0.0,0.0,8.16470336914062,1.07789754867554,0.0,7.23281669616699,0.0,5.94160413742065,0.0,0.0,0.0,0.284517794847488,0.0,4.19293594360352,0.0,3.19322633743286,2.0,3.29048871994019,0.0,0.0,18.079963684082,0.0,1.90671277046204,0.0,0.0,18.8585433959961,0.0,0.5,1.12100303173065,0.0,280.0,0.0,25.3294811248779,0.0,0.0,570.0,0.0,0.0,1000.01885986328,5.0,0.0,0.151374712586403,1117.15637207031,0.0,0.973749935626984,24.9942226409912,0.365148365497589,0.0,0.326454192399979,1447.97314453125,16.4956665039062,0.0,0.0,817.030029296875,0.0,1318.65185546875,0.0,0.0,0.0,881.951782226562,5.08746290206909,0.0,0.0,2.0,0.125,0.0,0.0,0.0,0.0,0.0,3.06061792373657,0.0,0.0,0.0,3.05521059036255,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0132293701172,50.7400016784668,0.0,0.0,5.50127267837524,0.0,1.0,0.0,0.0,0.51109379529953,4.02737760543823,0.0,0.0,0.0,0.0,2.64204287528992,2.0,0.082837276160717,2.0,0.0,0.0853803232312202,1.50930058956146,-0.00804583262652159
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,0.0,1.06903564929962,0.42969337105751,0.0,0.214601621031761,,1.45710682868958,0.238839402794838,0.0,-0.166394397616386,1.0,1.3148478269577,0.10501516610384,50.0,3.9779007434845,0.0677917003631592,,1.0,0.0,0.205973833799362,0.0,0.0,1.67081260681152,0.0,0.222784593701363,0.0,0.194541275501251,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,,8.59171581268311,0.0,0.0,0.0,0.800000011920929,6.12244892120361,0.25,0.0,0.70710676908493,0.0,0.0,,0.0,0.0,,14.0,0.0,0.0,0.0,,0.0,10.1044483184814,0.0,,,6.25674867630005,0.402368932962418,0.0,4.43006896972656,0.0,3.25160050392151,0.0,,,0.117851130664349,,2.23858118057251,,0.0,0.0,1.11214172840118,0.0,0.0,16.0433826446533,0.0,0.689826428890228,0.0,0.0,14.2421007156372,,0.444444447755814,0.344913214445114,0.0,159.0,0.0,16.2655143737793,0.0,0.0,290.0,0.0,,484.14404296875,0.0,0.0,0.0,486.997894287109,,0.773314654827118,17.2659473419189,0.0,0.0,0.0,520.349060058594,16.5420475006104,0.0,0.0,628.049987792969,0.0,512.227355957031,0.0,0.0,0.0,440.531280517578,4.70043992996216,,0.0,2.0,0.111111111938953,0.0,0.0,0.0,0.0,2.0,2.81280064582825,0.0,0.0,0.0,0.471404522657394,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,8.15470600128174,58.9700012207031,,0.0,4.53354597091675,0.0,0.0,,0.0,0.107978478074074,2.61081862449646,0.0,1.0,0.0,0.0,1.55059254169464,4.0,0.33426496386528,1.0,5.0,0.0117851132526994,0.87500262260437,-0.267100095748901
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,0.0,1.08925569057465,0.327829211950302,1.0,0.0639663711190224,0.0,1.33925569057465,0.0999727174639702,0.0,-0.0721288770437241,1.0,1.37377345561981,0.0402100346982479,44.0,3.96540641784668,0.040455088019371,0.0,0.0,0.0,0.293502807617188,0.0,0.0,2.14913988113403,0.0,0.26573771238327,0.0,0.210975825786591,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,2.28571438789368,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0111111113801599,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,7.39734125137329,0.0,0.0,0.0,4.8425350189209,0.402368932962418,0.0,3.78362226486206,0.0,3.09851837158203,0.0,0.0,0.0,0.117851130664349,0.0,2.03653573989868,0.0,0.0,0.0,1.41711032390594,0.0,0.0,11.8544330596924,0.0,0.569035589694977,0.0,0.0,11.5781946182251,0.0,0.5,0.319035589694977,0.0,90.0,0.0,13.7443799972534,0.0,0.0,121.0,0.0,0.0,407.864532470703,1.0,0.0,0.102062076330185,438.403015136719,0.0,0.871602952480316,12.8550987243652,0.0,0.0,0.0589255653321743,523.205505371094,8.38411331176758,0.0,0.0,199.039993286133,0.0,430.309478759766,0.0,0.0,0.0,231.847549438477,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.01626551151276,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.55928993225098,0.0,0.0,0.0,2.82387542724609,0.0,0.333333343267441,0.0,0.0,0.157735019922256,1.79319286346436,2.0,1.41421353816986,0.0,0.0,1.1033102273941,0.0,0.129176154732704,1.0,0.0,0.0258198883384466,0.586996495723724,-0.0840424373745918
-InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.0,0.0,4.77183055877686,2.87470984458923,0.0,0.186422064900398,0.0,9.372727394104,1.97122287750244,0.0,-0.369152694940567,0.0,13.8004693984985,1.37053334712982,138.0,2.52726197242737,0.407056391239166,0.0,4.0,0.0,2.11540603637695,0.0,0.0,16.7302055358887,0.0,3.43030333518982,0.0,4.15882158279419,0.0,2.0,0.0,15.2702331542969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5,0.0,0.175606653094292,0.0,0.800000011920929,2.08284020423889,0.25,0.285692662000656,1.44741547107697,0.0,0.0,0.0,0.383012443780899,0.0,0.0,44.0,0.0,1.0,0.0,0.0,0.0,15.7148141860962,0.0,0.0,0.0,11.1858720779419,1.71298611164093,0.0,10.5820302963257,0.0,9.92727088928223,0.0,0.0,0.0,0.563091933727264,0.0,9.53385257720947,0.0,21.3672943115234,2.0,7.65975141525269,0.0,0.0,27.6468143463135,3.0,6.33019351959229,0.0,0.0,30.3209190368652,0.0,0.444444447755814,5.1583833694458,0.0,371.0,0.0,47.8661346435547,0.0,0.0,999.0,0.29264360666275,0.0,1653.98034667969,5.0,0.0,0.661460280418396,2101.3134765625,0.0,0.540223717689514,50.6418380737305,0.0,1.51622176170349,1.16455733776093,3316.82250976562,53.1858177185059,0.0,0.0,1343.06005859375,0.0,3350.23071289062,0.0,0.0,0.0,3083.298828125,5.52356195449829,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.908832609653473,0.0,0.0,0.0,2.4911732673645,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,1.0,0.0,3.0,0.0,0.0,0.0,5.0,12.5214710235596,74.2200012207031,0.0,0.0,7.82071352005005,0.0,0.0,0.0,0.0,0.832598268985748,6.4081506729126,2.0,0.0,0.0,0.0,5.33761167526245,1.0,0.762819945812225,0.0,2.0,0.213527247309685,4.31934928894043,-0.403350263834
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,0.0,0.816496610641479,0.286066293716431,0.0,-0.00534715643152595,0.0,0.760079681873322,0.0496903993189335,0.0,-0.00383768999017775,0.0,1.13807117938995,0.0,36.0,3.30192732810974,-0.0499259009957314,0.0,0.0,0.0,0.172132596373558,0.0,0.0,5.65685415267944,0.0,0.135756701231003,0.0,0.137870818376541,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,,2.51999998092651,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.200000002980232,0.0277777779847383,0.0,0.0,0.0,0.0,0.0248451996594667,0.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,5.98312759399414,0.0,,0.0,3.78769373893738,0.577350258827209,0.0,3.3650438785553,0.0,2.30453038215637,0.0,0.0,,0.0,0.0,1.4267463684082,,0.333333343267441,0.0,1.30473780632019,0.0,0.0,9.54893779754639,0.0,0.333333343267441,0.0,0.0,8.66418361663818,0.0,0.400000005960464,0.0,0.0,58.0,0.0,11.3283681869507,0.0,0.0,62.0,0.0,0.0,308.535888671875,2.0,0.0,0.0833333358168602,328.346710205078,,0.637303650379181,8.32836818695068,0.0,0.0,0.16666667163372,387.7119140625,2.66418385505676,0.0,0.0,140.020004272461,0.0,254.883850097656,0.0,0.0,0.0,62.6283111572266,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.20382833480835,40.4599990844727,0.0,0.0,2.2685809135437,0.0,0.0,,0.0,0.149071201682091,1.51639783382416,0.0,0.0,0.0,0.0,0.849709272384644,0.0,0.110546119511127,0.0,0.0,0.0,0.452632397413254,-0.0325078591704369
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,0.0,3.11453151702881,1.04163086414337,0.0,-0.0334786921739578,0.0,3.48781371116638,0.531730711460114,0.0,0.0145832905545831,0.0,4.9586329460144,0.264090657234192,82.0,5.46963167190552,0.00270501663908362,0.0,0.0,0.0,0.936467051506042,0.0,0.0,15.0080585479736,0.0,0.945904433727264,0.0,1.09223628044128,0.0,0.0,0.0,12.4567470550537,0.0,0.0,4.0,0.0,0.0,0.0,0.0,5.10416650772095,0.0,0.0,0.0,0.800000011920929,2.83111119270325,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.0796118155121803,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,11.7067422866821,0.0,0.0,0.0,7.57538747787476,1.27614235877991,0.0,7.05539989471436,0.0,5.94414329528809,0.0,0.0,0.0,0.416666656732559,0.0,4.03467750549316,0.0,5.26933193206787,2.0,3.39886808395386,0.0,0.0,17.4399528503418,0.0,2.18593811988831,0.0,0.0,17.6647415161133,0.0,0.444444447755814,1.32471287250519,0.0,230.0,0.0,25.3294811248779,0.0,0.0,440.0,0.0,0.0,1051.61157226562,6.0,1.04277527332306,0.136082768440247,1207.34753417969,0.0,0.759042322635651,26.0494575500488,0.0,0.0,0.350732952356339,1646.71838378906,16.9971122741699,0.0,0.0,721.039978027344,0.0,1566.87707519531,0.0,0.0,0.0,1076.45288085938,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,8.77350234985352,104.080001831055,0.0,0.0,4.88076829910278,0.0,0.0,0.0,0.0,0.5,3.6873927116394,0.0,0.0,0.0,0.0,2.50690865516663,0.0,0.0679397881031036,0.0,0.0,0.0833333358168602,1.50863575935364,-0.0140925543382764
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.40824830532074,0.0,0.0,0.142307981848717,0.0,0.0,0.0,0.0,-0.0428490415215492,0.0,0.0,0.0,16.0,0.0,0.0,0.0,1.0,0.0,0.0456435456871986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.90892601013184,0.0,0.0,0.0,0.0,5.16246128082275,0.0,0.333333343267441,0.0,0.0,19.0,0.0,5.88140106201172,0.0,0.0,18.0,0.0,0.0,93.8053283691406,0.0,0.0,0.0,81.2131805419922,0.0,0.491264581680298,2.49827718734741,0.0,0.0,0.0,72.0409851074219,0.0,0.0,0.0,61.0299987792969,0.0,31.8128147125244,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.85546183586121,53.310001373291,0.0,0.0,1.08597922325134,0.0,0.0,0.0,0.0,0.0456435456871986,0.509276688098907,0.0,0.0,0.0,0.0,0.193349167704582,0.0,0.259615421295166,0.0,0.0,0.0,0.0,-0.229266658425331
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,0.492799282073975,0.632076680660248,0.0,0.0296408515423536,,0.594861328601837,0.111535504460335,0.0,-0.0211913622915745,1.0,0.492799282073975,0.0288675129413605,34.0,6.08364343643188,-0.00503975944593549,,0.0,,0.182246178388596,,0.0,0.0,0.0,0.207735031843185,0.0,0.182246178388596,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.079056940972805,0.0,0.0,0.0,,0.0353553406894207,,,7.0,0.0,0.0,0.0,,0.0,5.81999111175537,0.0,,,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,,,0.0,,1.59538793563843,,0.0,0.0,1.10517168045044,0.0,0.0,9.49444484710693,0.0,0.348461717367172,0.0,,9.24582481384277,,0.400000005960464,0.144337564706802,0.0,60.0,0.0,10.218207359314,0.0,0.0,64.0,0.0,,311.324554443359,0.0,0.0,0.102062076330185,327.308410644531,,0.515828371047974,8.16273975372314,0.0,0.0,0.0721687823534012,366.583984375,3.83036923408508,0.0,,268.029998779297,0.0,248.194778442383,0.0,0.0,0.0,75.7559509277344,4.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,0.0,4.83820915222168,32.6699981689453,,,3.01502966880798,0.0,0.0,,0.0,0.100000001490116,2.09597301483154,0.0,1.0,0.0,0.0,1.44792556762695,2.0,0.0583950057625771,1.0,5.0,0.0,0.958864688873291,-0.0322024784982204
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0125062549486756,0.0,2.18041300773621,1.5621166229248,0.0,0.346750259399414,0.0,3.36681795120239,0.717804193496704,0.0,-0.089303694665432,1.0,4.10933446884155,0.31220617890358,64.0,6.77558326721191,-0.291282176971436,0.0,1.0,2.0,0.898287653923035,0.0,0.0,0.0,0.0,1.40006458759308,0.0,1.67760372161865,0.0,0.0,1.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,,5.77777767181396,0.0,0.0,0.0,0.75,3.27272725105286,0.0,0.0484365150332451,0.5,0.0,0.0,0.0,0.0414355918765068,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,10.4413108825684,0.0,0.0,0.0,6.72649192810059,0.946923434734344,0.0,5.48896408081055,0.144337564706802,4.25565433502197,0.0,0.0,0.0,0.27629292011261,0.0,3.30588698387146,,0.0,0.0,2.48761653900146,0.0721687823534012,0.0,37.3448333740234,0.0,1.12009978294373,0.0,0.0,27.6194343566895,0.0,0.428571432828903,0.492799282073975,0.0,149.0,0.0,32.3978004455566,0.0,0.0,301.0,0.0,0.0,652.746704101562,0.0,0.0,0.0883883461356163,702.064270019531,,0.719819486141205,31.7766342163086,0.0,0.0,0.139419376850128,867.816711425781,36.2866058349609,0.0,0.0,659.070007324219,0.0,894.075805664062,0.0,0.0,0.0,759.905883789062,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.65240097045898,51.3800010681152,0.0,0.0,6.06197643280029,0.0,0.0,,1.0,0.378565520048141,4.24890756607056,0.0,0.5,0.0250125098973513,0.0,2.8706750869751,6.0,0.475796908140182,0.0,7.0,0.0862803980708122,2.23238754272461,-0.399710416793823
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,0.0,1.30333185195923,0.088755302131176,0.0,0.0542981773614883,0.0,1.48899304866791,0.0,0.0,0.00625451374799013,1.0,1.64746475219727,0.0,40.0,0.0,-0.226648956537247,,0.0,0.0,0.217784494161606,0.0,0.0,1.41421353816986,0.0,0.159661740064621,0.0,0.0958766639232635,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.76033067703247,0.0,0.0,0.0,0.666666686534882,4.48000001907349,1.45096266269684,0.0,0.0,0.0,0.0,,0.0,0.0,,10.0,0.0,2.0,0.0,,0.0,8.14626407623291,0.0,,0.0,4.57458591461182,0.90824830532074,0.0,4.04189395904541,0.0,2.24134039878845,0.0,,,0.16666667163372,0.0,1.5157356262207,,0.333333343267441,0.0,0.877664387226105,0.0,0.0,14.1778402328491,0.0,0.0,0.0,0.0,11.4082860946655,,0.400000005960464,0.0,0.0,72.0,0.0,14.957594871521,0.0,0.0,127.0,0.0,,281.257720947266,0.0,0.0,0.0,290.497650146484,,0.891955614089966,13.3490324020386,0.333333343267441,0.0,0.0,331.804321289062,12.9294204711914,0.5,0.0,106.069999694824,0.0,273.773406982422,0.0,0.0,0.0,190.224716186523,4.32192802429199,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.81245756149292,114.050003051758,,0.0,2.17729997634888,0.0,0.0,,0.0,0.185260400176048,1.35664415359497,1.0,1.0,0.0,0.0,0.62807685136795,1.0,0.38000077009201,1.0,1.0,0.0158113874495029,0.27054163813591,-0.181469455361366
-InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.0,0.0,3.34963870048523,1.47175669670105,0.0,0.00599646335467696,0.0,6.15172100067139,0.791752457618713,0.0,-0.0590866655111313,0.0,9.69198989868164,0.462897062301636,94.0,6.74417209625244,-0.140664383769035,0.0,0.0,0.0,1.05523109436035,0.0,0.0,16.8907260894775,0.0,1.53542292118073,0.0,1.92943596839905,0.0,0.0,0.0,12.055401802063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.59183692932129,0.0,0.0,0.0,0.75,1.86555624008179,0.646330416202545,0.0674590393900871,0.0,0.0,0.0,0.0,0.11022587865591,0.0,0.0,32.0,0.0,1.0,0.0,0.0,0.0,11.9911994934082,0.0,0.0,0.0,8.19837760925293,1.13996183872223,0.0,7.47979211807251,0.0,6.85639619827271,0.0,0.0,0.0,0.4793361723423,0.0,6.10073471069336,0.0,11.6217460632324,4.0,4.9997992515564,0.0,0.0,19.3234062194824,0.0,3.18302011489868,0.0,0.0,19.9962768554688,0.0,0.428571432828903,2.25540161132812,0.0,211.0,0.0,29.9925518035889,0.0,0.0,442.0,0.0,0.0,1130.69506835938,5.0,0.0,0.188411757349968,1375.77209472656,0.0,0.731498301029205,35.6530113220215,0.0,0.0,0.416858673095703,2025.474609375,33.0916633605957,0.0,0.0,457.029998779297,0.0,2138.89282226562,0.0,0.0,0.0,1632.7060546875,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,8.80516242980957,54.3699989318848,0.0,0.0,5.20322227478027,0.0,0.0,0.0,0.0,0.445618152618408,3.90353107452393,0.0,0.0,0.0,0.0,2.9304678440094,0.0,0.307959884405136,0.0,0.0,0.111964896321297,2.1268515586853,-0.0815299972891808
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,0.0,0.492799282073975,0.107501164078712,0.0,-0.0934500396251678,0.0,0.594861328601837,0.0248451996594667,1.0,0.107042357325554,0.0,0.20412415266037,0.0,30.0,3.30192732810974,-0.0386559516191483,0.0,0.0,0.0,0.133492842316628,0.0,0.0,2.82842707633972,0.0,0.126366481184959,0.0,0.0248451996594667,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.34375,0.0,0.039283711463213,0.0,1.0,1.1851851940155,0.0,0.0277777779847383,0.333333343267441,0.0,0.0,0.0,0.0124225998297334,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,5.11288404464722,0.0,0.0,0.0,3.4318516254425,0.20412415266037,0.0,2.55873084068298,0.0,2.05209517478943,0.0,0.0,0.0,0.0,0.0,1.41861128807068,0.0,0.0,0.0,0.492799282073975,0.0,0.0,8.54893779754639,0.0,0.20412415266037,0.0,0.0,7.99627590179443,0.0,0.5,0.0,0.0,44.0,0.0,9.32836818695068,0.0,0.0,43.0,0.144337564706802,0.0,228.301025390625,1.0,0.0,0.102062076330185,239.709121704102,0.0,,5.10656118392944,0.0,0.0,0.102062076330185,272.952056884766,2.66418385505676,0.0,0.0,127.019996643066,0.0,112.339195251465,0.0,0.0,0.0,45.4687423706055,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,3.7946195602417,33.3699989318848,0.0,0.0,2.06494927406311,0.0,0.0,0.0,0.0,0.0833333358168602,1.23747742176056,0.0,0.0,0.0,0.0,0.735937893390656,2.0,0.262317299842834,0.0,1.0,0.0,0.402544885873795,-0.106095008552074
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,0.0,1.27614235877991,0.0,0.0,0.099287636578083,0.0,0.70710676908493,0.0,0.0,-0.0974544435739517,1.0,0.235702261328697,0.0,26.0,0.0,0.0330864191055298,,0.0,0.0,0.207906872034073,0.0,0.0,0.0,0.0,0.0477985441684723,0.0,0.00912870932370424,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.06122446060181,0.0,0.0,0.0,1.0,2.66666674613953,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,,0.0,5.86180734634399,0.0,,0.0,3.18073916435242,0.569035589694977,0.0,2.62954902648926,0.0,1.78202176094055,0.0,0.0,,0.235702261328697,0.0,0.471404522657394,,0.0,0.0,0.0,0.0,0.0,9.62890243530273,0.0,0.0,0.0,0.0,7.74410200119019,0.0,0.5,0.0,0.0,36.0,0.0,9.35275650024414,0.0,0.0,46.0,0.0,0.0,173.517120361328,0.0,0.0,0.0,168.463088989258,,0.680088698863983,8.07591533660889,0.333333343267441,0.0,0.0,178.251937866211,3.32793498039246,0.5,0.0,79.0500030517578,0.0,120.336395263672,0.0,0.0,0.0,26.9302577972412,3.80735492706299,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.74988913536072,76.75,,0.0,1.52700138092041,0.0,0.0,,0.0,0.150000005960464,0.928863227367401,0.0,1.0,0.0,0.0,0.428999245166779,0.0,0.161995515227318,1.0,0.0,0.0223606806248426,0.0386698320508003,-0.115917377173901
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.0300150103867054,0.0,3.12415623664856,1.92078721523285,0.0,0.432383269071579,0.0,5.51616716384888,1.20468366146088,0.0,-0.347378015518188,3.0,7.33290529251099,0.458294034004211,86.0,0.75,0.0576184168457985,0.0,0.0,0.0,1.86773252487183,0.0,0.0,3.57165241241455,0.0,2.75216841697693,0.0,3.69058609008789,0.547722578048706,0.0,1.0,9.2421875,0.0,0.0,0.0,0.0,0.0,0.915329873561859,0.0,2.56790113449097,0.0,0.367607325315475,0.0,1.0,1.22222220897675,0.0,0.90119993686676,0.0,0.0,0.0,0.0,1.61390435695648,0.0,0.0,21.0,0.0,0.0,0.0,0.0,1.5,10.0854215621948,0.0,0.0,0.0,6.54756593704224,1.65688526630402,0.0,6.824462890625,0.0962250456213951,5.01814985275269,0.0,0.0,0.0,0.526099443435669,0.0,3.77942204475403,0.0,0.75,0.0,2.55213809013367,0.117851130664349,0.0,21.504846572876,0.0,1.49578189849854,0.70710676908493,0.0,25.4545764923096,0.0,0.5,0.569035589694977,0.0,145.0,1.06066012382507,30.7119560241699,0.0,0.0,277.0,0.353553384542465,0.0,658.260437011719,0.0,0.0,1.28617906570435,830.572814941406,0.0,0.9677494764328,29.7232933044434,0.0,0.0,2.73115706443787,897.658264160156,22.99338722229,0.0,0.0,974.049987792969,0.0,981.677673339844,0.0,0.0,0.0,901.077575683594,4.80735492706299,0.0,0.0,3.0,0.5,0.0,0.0,0.0,0.0,1.0,2.44297575950623,0.0,0.0,0.0,3.07795667648315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,9.27441596984863,35.9099998474121,0.0,0.0,5.8545241355896,0.0,0.0,0.0,0.0,1.13975882530212,5.5693998336792,0.0,0.0,0.0245071537792683,0.0,3.85719609260559,6.0,0.323306083679199,0.0,3.0,0.207752674818039,2.66695809364319,-0.326708167791367
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,0.0,2.99437594413757,1.17809188365936,0.0,-0.0531510189175606,0.0,4.12112474441528,0.634576857089996,0.0,0.0924159958958626,0.0,5.2467827796936,0.333140581846237,90.0,5.46963167190552,-0.0247300174087286,0.0,2.0,0.0,0.945359408855438,0.0,0.0,15.0080585479736,0.0,1.10783922672272,0.0,1.17347240447998,0.0,0.0,0.0,14.4099721908569,0.0,0.0,2.0,0.0,0.0,0.0,0.0,6.43787002563477,0.0,0.0,0.0,0.800000011920929,3.32179927825928,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.0714758932590485,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,13.1209554672241,0.0,0.0,0.0,8.65139675140381,1.13807117938995,0.0,7.43748807907104,0.0,6.52149343490601,0.0,0.0,0.0,0.319035589694977,0.0,4.89777135848999,0.0,5.26933193206787,2.0,3.8245849609375,0.0,0.0,20.268913269043,0.0,2.57619261741638,0.0,0.0,20.660737991333,0.0,0.444444447755814,1.61506271362305,0.0,264.0,0.0,27.9931087493896,0.0,0.0,613.0,0.0,0.0,1113.48059082031,6.0,0.111111111938953,0.136082768440247,1281.28930664062,0.0,0.787654519081116,31.100040435791,0.0,0.142857149243355,0.310875236988068,1750.05871582031,23.9931087493896,0.0,0.0,919.039978027344,0.0,1759.42346191406,0.0,0.0,0.0,1331.70654296875,5.16992521286011,0.0,0.0,2.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,2.41317749023438,0.0,0.0,0.0,2.7623987197876,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4352989196777,70.5,0.0,0.0,5.52816295623779,0.0,0.0,0.0,0.0,0.451184451580048,3.91345882415771,0.0,0.0,0.0,0.0,2.800288438797,0.0,0.340085357427597,0.0,0.0,0.0670614913105965,1.78141415119171,-0.178155511617661
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,1.06066012382507,0.0,0.0,-0.0128095149993896,0.0,0.353553384542465,0.0,0.0,0.0154554387554526,0.0,0.0,0.0,24.0,0.0,0.0,0.0,1.0,0.0,0.61237245798111,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.5,5.33333349227905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,0.0,2.56066012382507,1.56066012382507,0.0,2.91421365737915,0.353553384542465,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.77446889877319,1.0,0.0,0.0,0.0,5.66418409347534,0.0,0.333333343267441,0.0,0.0,24.0,0.0,7.99627590179443,0.0,1.0,28.0,0.0,0.0,208.438781738281,0.0,0.0,0.0,198.32487487793,0.0,0.607770144939423,3.0,0.0,0.0,0.0,230.946090698242,0.0,0.0,0.0,259.010009765625,0.0,79.263427734375,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,4.0,2.44948983192444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.36358571052551,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.90824842453003,9.22999954223633,0.0,0.0,2.11237239837646,0.0,0.0,0.0,0.0,1.11237239837646,2.31649661064148,0.0,0.0,0.20412415266037,0.0,0.61237245798111,3.0,0.168171614408493,0.0,0.0,0.0,0.0,-0.0867317318916321
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,0.0,0.0,0.0,0.000223240029299632,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.5,0.0,0.0,9.0,0.0,3.0,0.0,0.0,9.0,0.0,0.0,124.397674560547,0.0,0.0,0.0,101.47240447998,0.0,0.994768679141998,0.0,0.0,0.0,0.0,83.0596542358398,0.0,0.0,0.0,109.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20710682868958,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.353553384542465,1.20710682868958,1.0,0.0,0.0,0.0,0.0,2.0,0.00335499970242381,0.0,0.0,0.0,0.0,-0.00190073996782303
-InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.0,0.0,4.3781533241272,2.97621965408325,0.0,-0.0170141793787479,0.0,7.96338081359863,1.92477440834045,0.0,-0.133374333381653,1.0,11.2098627090454,1.25209808349609,154.0,14.8815784454346,0.106785535812378,0.0,0.0,0.0,2.08867263793945,0.0,0.0,30.4315414428711,0.0,3.31490421295166,0.0,4.2758412361145,0.0,2.0,0.0,24.638671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.2276544570923,0.0,0.0372678004205227,0.0,1.0,6.29250907897949,1.47084140777588,0.160255745053291,0.0,0.0,0.0,0.0,0.274382889270782,0.0,0.0,47.0,0.0,3.0,0.0,0.0,0.0,21.8361339569092,0.0,0.0,0.0,14.2737646102905,2.40474414825439,0.0,13.347635269165,0.0,9.89836502075195,0.0,0.0,0.0,0.403665900230408,0.0,8.96189975738525,0.0,11.4635934829712,2.0,6.99062824249268,0.0,0.0,34.9599075317383,1.0,5.17554903030396,0.0,0.0,34.4087104797363,0.0,0.5,3.88387799263,0.0,680.0,0.0,49.9277038574219,0.0,0.0,2476.0,0.0641500279307365,0.0,2160.64477539062,4.0,0.0,0.376823514699936,2580.85205078125,0.0,0.960716545581818,50.8208618164062,0.0,0.0,0.725091516971588,3730.67065429688,56.2303924560547,0.0,0.0,2730.06005859375,0.0,3974.01171875,0.0,0.0,0.0,3958.04418945312,5.90689039230347,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,4.16670608520508,1.0,0.0,0.0,4.53799104690552,0.0,0.0,0.0,0.0,0.0,12.0,0.0,1.0,8.0,0.0,6.0,0.0,0.0,0.0,5.0,17.1495342254639,82.6900024414062,0.0,0.0,10.1655149459839,0.0,0.0,0.0,0.0,1.10829472541809,8.01928520202637,1.0,0.0,0.0,0.0,5.4524245262146,2.0,0.508023798465729,0.0,2.0,0.215764567255974,4.24827909469604,-0.174432784318924
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,0.0,1.11785113811493,0.165347322821617,0.0,0.0798303931951523,0.0,1.50592231750488,0.070295438170433,0.0,-0.0298642683774233,1.0,1.0648478269577,0.0198938716202974,42.0,1.10520946979523,-0.0459855310618877,,0.0,0.0,0.246069297194481,0.0,0.0,1.31037068367004,0.0,0.238944873213768,0.0,0.141161993145943,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.69421482086182,0.0,0.0,0.0,0.75,4.44444465637207,0.577757060527802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.0,0.0,,0.0,8.69023418426514,0.0,,0.0,5.25674867630005,0.402368932962418,0.0,3.69608855247498,0.0,2.86651206016541,0.0,0.0,,0.117851130664349,0.0,1.85521471500397,,0.0,0.0,0.724344193935394,0.0,0.0,14.4033708572388,0.0,0.333333343267441,0.0,0.0,12.2423791885376,0.0,0.428571432828903,0.16666667163372,0.0,107.0,0.0,14.017219543457,0.0,0.0,176.0,0.0,0.0,375.6611328125,0.0,0.0,0.0,381.028472900391,,0.656183660030365,15.2938442230225,0.0,0.0,0.0,415.246032714844,13.1548585891724,0.0,0.0,331.059997558594,0.0,396.278686523438,0.0,0.0,0.0,290.23193359375,4.45943164825439,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.965489387512207,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.2656364440918,85.4899978637695,0.0,0.0,3.20918464660645,0.0,0.333333343267441,,0.0,0.115432038903236,1.70274019241333,0.0,1.41421353816986,0.0,0.0,0.982183933258057,4.0,0.307690382003784,2.0,3.0,0.0141421351581812,0.467294007539749,-0.191014602780342
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,0.0,1.42534029483795,0.713634252548218,0.0,-0.0449164845049381,0.0,2.22720551490784,0.349420428276062,0.0,0.15249215066433,0.0,2.5791871547699,0.167217239737511,58.0,4.55655384063721,-0.120921172201633,0.0,2.0,0.0,0.492496848106384,0.0,0.0,7.67819404602051,0.0,0.624802708625793,0.0,0.60365754365921,0.0,1.0,0.0,11.0769233703613,0.0,0.0,0.0,0.0,0.0,0.0,,5.671875,0.0,0.0,0.0,1.0,3.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0366521999239922,0.0,0.0,17.0,0.0,0.0,1.0,0.0,0.0,9.68179798126221,0.0,0.0,0.0,6.31239175796509,0.537457466125488,0.0,4.80440902709961,0.0,3.99413347244263,0.0,0.0,0.0,0.0833333358168602,0.0,3.13182878494263,,1.65096366405487,1.0,2.22964811325073,0.0,0.0,14.5489377975464,0.0,1.31221628189087,0.0,0.0,14.3283681869507,0.0,0.5,0.770279943943024,0.0,151.0,0.0,17.3283672332764,0.0,0.0,256.0,0.0,0.0,673.650634765625,3.0,0.0,0.0680413842201233,735.050476074219,,0.758163273334503,19.1028366088867,0.0,0.333333343267441,0.144337564706802,924.038940429688,15.6604595184326,0.0,0.0,573.02001953125,0.0,894.884338378906,0.0,0.0,0.0,641.37451171875,4.70043992996216,0.0,0.0,2.0,0.458566069602966,0.0,0.0,0.0,0.0,0.0,3.90690088272095,0.0,0.0,0.0,2.62798619270325,0.0,0.0,0.0,,0.0,6.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,8.04011154174805,18.4599990844727,0.0,0.0,4.13282871246338,0.0,0.0,,0.0,0.235702261328697,2.68213486671448,1.0,0.0,0.0,0.0,1.82799136638641,0.0,0.309429407119751,0.0,1.0,0.0138888889923692,1.1742707490921,-0.176810875535011
-InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.0,1.0,3.5546669960022,2.20071029663086,0.0,-0.016223045065999,0.0,6.40637397766113,1.37704575061798,0.0,-0.0115081313997507,0.0,10.1799898147583,0.903378665447235,110.0,11.3588514328003,-0.00129100040066987,0.0,0.0,0.0,1.33495843410492,0.0,0.0,23.7199459075928,0.0,2.0941755771637,0.0,2.83492112159729,0.0,0.0,0.0,12.7190084457397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.77685928344727,0.0,0.0,6.0,1.0,1.91920030117035,0.5,0.0865562632679939,0.0,0.0,0.0,0.0,0.171763509511948,0.0,0.0,37.0,0.0,0.0,0.0,0.0,0.0,12.9827632904053,0.0,0.0,0.0,9.25401973724365,1.327721118927,0.0,8.66962051391602,0.0,7.77773332595825,0.0,0.0,0.0,0.440702944993973,0.0,7.16763401031494,0.0,10.6712808609009,6.0,6.44055080413818,0.0,0.0,20.9089260101318,0.0,4.93668413162231,0.0,0.0,23.2731170654297,0.0,0.5,3.95706343650818,0.0,264.0,0.0,34.7710227966309,0.0,0.0,596.0,0.0,0.0,1428.90856933594,1.0,0.0,0.234708055853844,1781.34252929688,0.0,0.774623155593872,38.8269233703613,0.0,0.0,0.556452393531799,2711.5166015625,35.4911079406738,0.0,0.0,619.030029296875,0.0,2907.99926757812,0.0,0.0,0.0,2313.82104492188,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,9.95986270904541,34.1399993896484,0.0,0.0,6.06482315063477,0.0,0.0,0.0,0.0,0.548986315727234,4.69783401489258,0.0,0.0,0.0,0.0,3.70234870910645,0.0,0.0570435300469398,0.0,0.0,0.125559389591217,2.8791196346283,0.000557304476387799
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,0.0,4.83660221099854,2.33435201644897,0.0,0.0975417047739029,0.0,9.52715587615967,1.52248334884644,0.0,-0.480904787778854,0.0,14.2630453109741,1.02271699905396,142.0,3.63587737083435,0.585340082645416,0.0,4.0,0.0,1.65968954563141,0.0,0.0,18.3096237182617,0.0,2.53753423690796,0.0,3.10514354705811,0.0,2.0,0.0,16.1938781738281,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.02055168151855,0.0,0.0793816149234772,0.0,0.800000011920929,2.33333325386047,0.25,0.166238144040108,1.39629077911377,0.0,0.0,0.0,0.245645403862,0.0,0.0,47.0,0.0,1.0,0.0,0.0,0.0,16.4219207763672,0.0,0.0,0.0,11.6858720779419,1.70031785964966,0.0,10.9136419296265,0.0,10.2500095367432,0.0,0.0,0.0,0.577658295631409,0.0,9.78564262390137,0.0,21.3672943115234,3.0,7.89913558959961,0.0,0.0,28.6468143463135,1.0,6.41362047195435,0.0,0.0,31.3209190368652,0.0,0.444444447755814,5.16561126708984,0.0,391.0,0.0,48.7558479309082,0.0,0.0,1132.0,0.196418553590775,0.0,1693.7197265625,8.0,0.0,0.522165536880493,2133.458984375,0.0,0.766259670257568,54.306022644043,0.0,1.51622176170349,1.01781952381134,3328.45458984375,56.4026641845703,0.0,0.0,1048.06005859375,0.0,3513.75122070312,0.0,0.0,0.0,3183.3310546875,5.58496236801147,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.944173991680145,0.0,0.0,0.0,2.4911732673645,0.0,0.0,0.0,0.0,0.0,11.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,12.6072568893433,74.2200012207031,0.0,0.0,7.4696249961853,0.0,0.0,0.0,0.0,0.692337870597839,5.75286388397217,1.0,0.0,0.0,0.0,4.50429058074951,1.0,0.74701189994812,0.0,0.0,0.155708998441696,3.43170738220215,-0.328907459974289
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,0.0,0.985598564147949,0.648854851722717,0.0,0.039472121745348,0.0,1.15226519107819,0.419041931629181,0.0,-0.023014223203063,2.0,0.986532926559448,0.114640727639198,48.0,5.23410606384277,-0.0435129255056381,0.0,0.0,0.0,0.364492356777191,0.0,0.0,0.0,0.0,0.378715604543686,0.0,0.299803733825684,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,,4.79289960861206,0.0,0.0,0.0,0.75,2.84444451332092,0.142857149243355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.333333343267441,8.10444831848145,0.0,,0.0,5.36370325088501,0.40824830532074,0.0,4.05680131912231,0.0,3.36260867118835,0.0,0.0,,0.0,0.0,2.27177762985229,,0.0,0.0,1.5618349313736,0.0,0.0,13.9888906478882,0.0,1.20710682868958,0.0,0.0,13.4916486740112,0.0,0.428571432828903,0.603553414344788,0.0,112.0,0.0,15.4364137649536,0.0,0.0,158.0,0.0,0.0,452.192657470703,0.0,0.0,0.0,488.458953857422,,0.696138501167297,17.6854667663574,0.0,0.0,0.0,577.057800292969,10.3807144165039,0.0,0.0,331.059997558594,0.0,623.486877441406,0.0,0.0,0.0,248.72021484375,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.14088487625122,65.3399963378906,0.0,0.0,3.53005933761597,0.0,0.200000002980232,,0.0,0.200000002980232,2.42417883872986,0.0,2.0,0.0,0.0,1.67962336540222,4.0,0.125104576349258,2.0,5.0,0.0,1.0535089969635,-0.0555891506373882
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0,0.0,1.52015936374664,0.859748303890228,0.0,0.238688826560974,0.0,1.80274939537048,0.396211087703705,0.0,-0.103510238230228,0.0,2.38158059120178,0.196899726986885,76.0,8.56995296478271,0.146987944841385,0.0,2.0,0.0,0.596261382102966,0.0,0.0,9.42196369171143,0.0,0.661472856998444,0.0,0.678584933280945,0.0,0.0,0.0,15.0588235855103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.16326522827148,0.0,0.0,0.0,1.0,6.47933864593506,0.125,0.0320750139653683,1.15470051765442,0.0,0.0,0.0,0.0185185186564922,0.0,0.0,19.0,0.0,2.0,0.0,0.0,0.0,12.6733617782593,0.0,0.0,0.0,8.09222412109375,1.14982986450195,0.0,7.10056400299072,0.0,4.54611206054688,0.0,0.0,0.0,0.0833333358168602,0.0,3.31613230705261,0.0,1.94416129589081,1.0,2.74084258079529,0.0,0.0,20.8178520202637,1.0,1.70748269557953,0.0,0.0,19.3249225616455,0.0,0.5,1.04676640033722,0.0,213.0,0.0,25.4269866943359,0.0,0.0,564.0,0.0,0.0,813.869079589844,1.0,0.125,0.102062076330185,889.7373046875,0.0,0.777906477451324,21.3249225616455,0.0,0.25,0.0589255653321743,1095.99645996094,21.0993919372559,0.0,0.0,689.059997558594,0.0,1047.97192382812,0.0,0.0,0.0,919.112365722656,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,2.0,5.0,0.0,0.0,2.0,0.0,0.0,1.0,9.0892391204834,106.620002746582,0.0,0.0,4.94866752624512,0.0,0.0,0.0,0.0,0.331849694252014,3.33992052078247,0.0,0.0,0.0,0.0,2.11344957351685,2.0,0.51091593503952,0.0,2.0,0.0481125228106976,1.32482039928436,-0.420172512531281
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.0,1.0,2.78576731681824,1.06872153282166,0.0,-0.0544153526425362,0.0,3.45401000976562,0.533206284046173,0.0,0.0108154136687517,0.0,4.3356409072876,0.22688926756382,90.0,6.39426708221436,-0.0737953186035156,0.0,1.0,2.0,0.91360330581665,0.0,0.0,13.0106897354126,0.0,1.06673061847687,0.0,1.11805987358093,0.0,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.43787002563477,0.0,0.0,0.0,0.833333313465118,3.99583768844604,0.5,0.0518340393900871,0.333333343267441,0.0,0.0,0.0,0.0881382301449776,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,13.1209554672241,0.0,0.0,0.0,8.55855083465576,1.39516818523407,0.0,7.91611242294312,0.0,6.07945203781128,0.0,0.0,0.0,0.284517794847488,0.0,4.59700202941895,0.0,3.08133912086487,0.0,3.56158638000488,0.0,0.0,36.1089019775391,0.0,2.30855226516724,0.0,0.0,24.8407764434814,0.0,0.454545468091965,1.36995851993561,0.0,316.0,0.0,36.9063415527344,0.0,0.0,667.0,0.0,0.0,1047.96740722656,5.0,0.0,0.151374712586403,1191.30029296875,0.0,0.965000927448273,38.7280426025391,0.0,0.0,0.291233360767365,1572.40515136719,34.7267036437988,0.0,0.0,370.059997558594,0.0,1460.42578125,0.0,0.0,0.0,1075.4404296875,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4811973571777,43.3699989318848,0.0,0.0,5.69029808044434,0.0,0.0,0.0,0.0,0.591416001319885,4.27145290374756,0.0,0.0,0.0,0.0,2.69974112510681,0.0,0.232480511069298,0.0,0.0,0.0509984381496906,1.76791286468506,-0.0574504658579826
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,0.0,1.08925569057465,0.321456432342529,0.0,0.0917155593633652,,1.17258894443512,0.179264962673187,0.0,-0.0830141082406044,1.0,0.71129447221756,0.0733632668852806,42.0,3.96540641784668,0.0257975794374943,,0.0,0.0,0.203561648726463,0.0,0.0,1.20855021476746,0.0,0.164600849151611,0.0,0.10823579877615,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.69421482086182,0.0,0.0,0.0,0.75,5.28925609588623,0.25,0.0,0.0,0.0,0.0,,0.0,0.0,,11.0,0.0,1.0,0.0,,0.0,8.69023418426514,0.0,,0.0,5.21874380111694,0.5,0.0,3.90812683105469,0.0,2.64565467834473,0.0,,,0.16666667163372,,1.66538822650909,,0.0,0.0,0.709772825241089,0.0,0.0,13.6289024353027,0.0,0.45412415266037,0.0,0.0,11.744101524353,,0.428571432828903,0.268728733062744,0.0,111.0,0.0,13.5189418792725,0.0,0.0,182.0,0.0,,410.783996582031,0.0,0.0,0.0,410.78466796875,,0.871007680892944,13.4082860946655,0.333333343267441,0.0,0.0,433.722747802734,11.4906749725342,0.5,0.0,419.049987792969,0.0,392.755645751953,0.0,0.0,0.0,295.199462890625,4.45943164825439,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.80720400810242,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,6.57831621170044,76.75,,0.0,3.60312223434448,0.0,0.0,,0.0,0.120710678398609,2.23550534248352,0.0,1.0,0.0,0.0,1.31651949882507,2.0,0.157817542552948,1.0,4.0,0.0158113874495029,0.696967363357544,-0.112798593938351
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,0.0,1.79064047336578,1.36618435382843,0.0,0.0143602387979627,0.0,3.11923670768738,0.54738312959671,0.0,0.00916536804288626,0.0,3.09226155281067,0.210281640291214,56.0,9.98957538604736,-0.0866198390722275,0.0,0.0,0.0,1.35362613201141,0.0,0.0,2.33747792243958,0.0,1.95459342002869,4.90827941894531,1.57940626144409,0.0,0.0,0.0,10.0833330154419,0.0,0.0,1.0,1.0,0.0,0.0,0.0,4.296875,0.0,0.0,0.0,1.0,2.77777767181396,0.5,0.0883883461356163,0.0,0.0,0.0,0.0,0.125,0.0,0.0,15.0,0.0,1.0,0.0,0.0,0.0,9.02709770202637,0.0,0.0,0.0,5.68426895141602,1.11535501480103,0.0,5.01218461990356,0.125,3.50547456741333,0.0,0.0,0.0,0.0,0.0,2.86981725692749,0.0,0.0,0.0,1.97514450550079,0.0,0.5,13.9089260101318,0.0,0.817513883113861,0.0,0.0,12.8303689956665,0.0,0.5,0.40129292011261,0.0,108.0,0.0,17.6048374176025,0.0,1.0,193.0,0.0,0.0,660.860717773438,0.0,0.0,0.0883883461356163,736.605102539062,0.0,0.582192480564117,16.1627388000488,0.0,0.0,0.125,968.069641113281,15.4911079406738,0.0,0.0,709.030029296875,0.0,841.606750488281,0.0,0.0,0.0,548.79931640625,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,7.38255977630615,63.3199996948242,0.0,0.0,4.60374641418457,0.0,0.0,0.0,0.0,0.771656513214111,3.83529949188232,1.0,0.0,0.125,0.0,2.87345194816589,1.0,0.222288012504578,0.0,7.0,0.0,2.07564449310303,-0.102290071547031
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,0.0,1.29197371006012,0.839010834693909,0.0,0.0529459789395332,0.0,1.95425176620483,0.366250514984131,0.0,-0.0294161457568407,0.0,2.71106457710266,0.177149802446365,56.0,6.63197565078735,-0.00431009288877249,0.0,1.0,0.0,0.441986858844757,0.0,0.0,8.44211196899414,0.0,0.569400668144226,0.0,0.627074122428894,0.0,0.0,0.0,7.63888883590698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.1640625,0.0,0.0,0.0,1.0,1.60000002384186,0.0,0.0532932952046394,0.5,0.0,0.0,0.0,0.0708615332841873,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,7.68179845809937,0.0,0.0,0.0,5.36017322540283,0.622008442878723,0.0,4.72284078598022,0.0,3.80187177658081,0.0,0.0,0.0,0.0833333358168602,0.0,3.1080687046051,0.0,1.65096366405487,1.0,2.60960268974304,0.0,0.0,12.5489377975464,0.0,1.43704426288605,0.0,0.0,12.9962759017944,0.0,0.5,0.811929047107697,0.0,108.0,0.0,18.1028366088867,0.0,0.0,144.0,0.0,0.0,552.516235351562,2.0,0.0,0.151374712586403,629.067138671875,0.0,0.860635697841644,15.6604595184326,0.0,0.0,0.282117545604706,830.081115722656,8.99627590179443,0.0,0.0,290.019989013672,0.0,700.335083007812,0.0,0.0,0.0,352.019012451172,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,6.04011106491089,26.2999992370605,0.0,0.0,3.64682960510254,0.0,0.0,0.0,0.0,0.219913199543953,2.58179330825806,1.0,0.0,0.0,0.0,1.79486393928528,0.0,0.244870468974113,0.0,2.0,0.0240562614053488,1.22033607959747,-0.141916289925575
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.0,0.0,1.58503758907318,1.00666975975037,0.0,0.0134195536375046,0.0,2.47384715080261,0.461227238178253,0.0,-0.000853770179674029,0.0,2.98875188827515,0.287189811468124,78.0,12.7816572189331,-0.00292302411980927,0.0,0.0,0.0,0.55823427438736,0.0,0.0,12.6058540344238,0.0,0.715137958526611,0.0,0.718232333660126,0.0,0.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07438039779663,0.0,0.0,0.0,1.0,3.76923084259033,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0423489958047867,0.0,0.0,20.0,0.0,1.0,0.0,0.0,0.0,11.3804693222046,0.0,0.0,0.0,7.75402021408081,0.945705771446228,0.0,6.80844497680664,0.0,5.01264619827271,0.0,0.0,0.0,0.0833333358168602,0.0,4.16757678985596,0.0,2.00414514541626,2.0,3.26419067382812,0.0,0.0,17.1344566345215,0.0,1.82764005661011,0.0,0.0,17.6644630432129,0.0,0.5,1.4064017534256,0.0,255.0,0.0,23.3841133117676,0.0,0.0,483.0,0.0,0.0,945.531494140625,3.0,0.0,0.185395404696465,1061.57495117188,0.0,0.419764131307602,20.6644630432129,0.0,0.0,0.165963649749756,1370.71142578125,17.8303699493408,0.0,0.0,660.02001953125,0.0,1261.087890625,0.0,0.0,0.0,980.95751953125,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.38443660736084,0.0,0.0,0.0,1.19389832019806,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,9.09057998657227,32.5900001525879,0.0,0.0,5.15287113189697,0.0,0.0,0.0,0.0,0.341202259063721,3.57191634178162,1.0,0.0,0.0,0.0,2.26532983779907,1.0,0.131079733371735,1.0,0.0,0.0277777779847383,1.54585325717926,-0.0749018043279648
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,0.0,2.39749026298523,0.838843941688538,0.0,0.345910608768463,0.0,3.52449893951416,0.592630088329315,0.0,-0.34142929315567,0.0,3.75694727897644,0.202830567955971,76.0,0.142857149243355,0.174907580018044,0.0,0.0,1.0,0.906518399715424,0.0,0.0,1.63976919651031,0.0,1.14153695106506,0.816496610641479,1.02706205844879,0.0,0.0,0.0,14.0625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07438039779663,0.0,0.0,0.0,0.800000011920929,4.81663513183594,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0433563962578773,0.0,0.0,20.0,1.0,0.0,0.0,0.0,0.0,12.1817979812622,1.0,0.0,0.0,7.46465682983398,1.90403020381927,0.0,7.05489540100098,0.25,4.63336229324341,0.0,0.0,0.0,0.0,0.0,3.63458013534546,0.0,1.5,0.0,2.39183592796326,0.0,0.944940805435181,25.8726825714111,1.0,1.90850913524628,0.0,0.0,19.7797756195068,0.0,0.444444447755814,0.875172734260559,0.0,214.0,0.0,30.235387802124,0.0,1.0,456.0,0.0,0.0,965.335815429688,0.0,0.0,0.0680413842201233,1074.71862792969,0.0,0.893857419490814,26.4238719940186,0.968096256256104,0.0,0.164266422390938,1408.24291992188,28.9024486541748,0.0,0.0,849.070007324219,0.0,1277.3681640625,0.0,0.0,0.0,1132.23889160156,5.0,0.0,0.0,3.0,0.595275402069092,0.0,0.0,0.0,0.0,0.0,1.76032793521881,0.0,0.0,0.0,2.13413596153259,0.0,1.56827390193939,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,10.3901281356812,84.2699966430664,0.0,0.0,5.5685772895813,1.0,4.0612621307373,0.0,4.0,1.04173386096954,4.39143514633179,0.0,0.0,0.125,0.0,2.19350671768188,4.0,0.453916877508163,1.0,1.0,0.0,1.47768831253052,-0.367327481508255
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.0,1.0,2.42793583869934,1.09794175624847,0.0,0.037061370909214,0.0,3.05008983612061,0.638539612293243,0.0,-0.0191033855080605,0.0,3.25661945343018,0.343377232551575,80.0,4.25141477584839,0.00737108942121267,0.0,0.0,0.0,0.784009456634521,0.0,0.0,9.28654956817627,0.0,0.959335803985596,0.0,0.891325294971466,0.0,0.0,0.0,12.4567470550537,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.079056940972805,0.0,1.0,3.02972650527954,0.5,0.106834717094898,0.0,1.0,0.0,0.0,0.114541046321392,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,11.5436058044434,0.0,0.0,0.0,7.70270872116089,1.03745746612549,0.0,6.76628255844116,0.0,5.58511114120483,0.0,0.0,0.0,0.25,0.0,4.19562721252441,0.0,2.18224716186523,1.0,2.9540581703186,0.0,0.0,25.1166439056396,0.0,2.15935635566711,0.0,0.0,22.4712314605713,0.0,0.5,1.43055689334869,0.0,252.0,0.0,31.5262813568115,0.0,0.0,472.0,0.117851130664349,0.0,1015.02001953125,2.0,0.0,0.234708055853844,1167.0078125,0.0,0.906911849975586,27.4687175750732,1.15470051765442,0.0,0.323895931243896,1560.53942871094,22.6650505065918,0.111111111938953,0.0,601.070007324219,0.0,1306.734375,0.0,0.0,0.0,1036.8095703125,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,8.89976978302002,125.0,0.0,0.0,5.25416564941406,0.0,0.5,0.0,2.0,0.396617084741592,3.84432291984558,0.0,0.288675129413605,0.0,0.0,2.77505731582642,1.0,0.174915611743927,0.0,1.0,0.0339391753077507,1.85767018795013,-0.098772220313549
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,3.0,1.21957874298096,0.255696803331375,0.0,0.141419127583504,0.0,1.33776438236237,0.0892033651471138,0.0,0.00772737246006727,0.0,1.70570075511932,0.0338578522205353,62.0,0.5,-0.194886401295662,0.0,3.0,0.0,0.209531024098396,0.0,0.0,2.0,0.0,0.198431700468063,0.0,0.153724387288094,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.18685150146484,0.0,0.0,0.0,1.0,10.2857141494751,2.65669870376587,0.0,4.69194936752319,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.56462162733078,11.8449354171753,0.0,0.0,0.0,6.9135913848877,1.42886900901794,0.0,6.43796873092651,0.0,3.10926818847656,0.0,0.0,0.0,0.0,0.0,2.18477773666382,0.0,0.0,0.0,1.71696293354034,0.0,0.0,23.0501861572266,0.0,0.925776898860931,0.0,0.0,19.9774703979492,0.0,0.5,0.736781120300293,0.0,172.0,0.0,25.7971458435059,0.0,0.0,424.0,0.0,0.0,314.39013671875,0.0,0.0,0.0,331.524932861328,0.0,0.647103667259216,18.8704147338867,0.0,0.908560276031494,0.0,379.246215820312,20.9774398803711,0.0,0.0,151.119995117188,0.0,346.561798095703,0.0,0.0,0.0,320.957824707031,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,7.00743913650513,130.110000610352,0.0,0.0,3.27271676063538,0.0,0.0,0.0,0.0,0.209138229489326,1.98977029323578,0.0,0.0,0.0,0.0,0.966812252998352,2.0,0.397429376840591,0.0,2.0,0.0,0.51867014169693,-0.230479955673218
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0323152802884579,0.0,10.0041255950928,4.77353096008301,0.0,0.104948818683624,0.0,13.6474103927612,2.81403040885925,0.0,-0.0123328743502498,2.0,17.6677513122559,1.98990857601166,272.0,0.0,0.0143486065790057,0.0,0.0,0.0,3.99150061607361,3.0,0.0,47.9925193786621,0.0,4.81934833526611,0.0,5.37068271636963,0.0,4.0,0.0,42.1487617492676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.2975158691406,0.0,0.0,0.0,1.0,11.5200004577637,3.39011836051941,0.143186122179031,0.0,0.0,0.0,0.0,0.182125136256218,0.0,0.0,85.0,0.0,3.0,0.0,0.0,0.100000001490116,36.9761161804199,0.0,0.0,0.0,24.0613613128662,6.21711492538452,0.0,23.9040203094482,0.866025388240814,17.9319324493408,0.0,0.0,0.0,1.63237142562866,0.0,14.3518753051758,0.0,9.47722816467285,6.0,11.8503341674805,0.433012694120407,0.0,77.0734558105469,0.0,7.91806697845459,0.0,0.0,84.0140609741211,0.0,0.5,6.58596801757812,0.0,1827.0,0.0,102.307243347168,0.0,0.0,11608.0,0.0,0.0,4438.853515625,8.0,0.0,0.416666656732559,5192.74267578125,0.0,0.78441995382309,102.32585144043,0.0,0.0,0.483413755893707,7390.044921875,99.3236923217773,0.0,0.0,6099.14013671875,0.0,7795.8310546875,0.0,0.0,0.0,7518.0634765625,6.67242527008057,0.0,0.0,2.0,0.0714285746216774,0.0,0.0,0.0,0.0,6.0,6.44281196594238,0.0,0.0,0.0,2.87610626220703,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.0,16.0,0.0,1.0,0.0,0.0,0.0,1.0,29.2396697998047,194.729995727539,0.0,0.0,18.4021816253662,0.0,0.0,0.0,0.0,2.26886677742004,14.3043632507324,0.0,0.0,0.0969458445906639,0.0,10.0005569458008,6.0,0.773475348949432,0.0,4.0,0.37337201833725,6.83288860321045,-0.462437689304352
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,0.577350258827209,0.0,0.0,-0.0550944581627846,0.0,0.288675129413605,0.0,0.0,-0.00328892027027905,0.0,0.0,0.0,20.0,0.5,0.0205029882490635,0.0,0.0,1.0,1.75631833076477,0.0,0.0,2.0,0.0,1.26254642009735,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,2.80806040763855,0.288675129413605,0.0,1.92166829109192,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,100.228935241699,0.0,0.0,0.0,0.0,18.2570877075195,0.0,0.5,0.0,0.0,29.0,0.0,23.9097633361816,0.0,0.0,31.0,0.0,0.0,433.149627685547,0.0,0.0,0.0,403.634490966797,0.0,0.64533132314682,73.4994583129883,0.0,0.0,0.0,368.651885986328,19.6369514465332,0.0,0.0,70.0299987792969,0.0,222.678283691406,0.0,0.0,0.0,43.3590660095215,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,7.05337905883789,0.0,2.0,0.0,4.14090394973755,0.0,0.0,0.0,0.0,0.566946685314178,3.15693640708923,0.0,0.0,0.0,0.0,3.37808275222778,2.0,0.116667233407497,0.0,2.0,0.0,0.642857134342194,-0.0204532295465469
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,0.0,0.932625710964203,0.543834984302521,0.0,0.107379138469696,0.0,1.22850155830383,0.159938678145409,0.0,-0.100789979100227,2.0,1.35230541229248,0.0480618439614773,44.0,3.53277564048767,0.0290541704744101,,0.0,0.0,0.312513738870621,0.0,0.0,0.0,0.0,0.360740959644318,0.0,0.32061642408371,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,1.0,2.28571438789368,0.16666667163372,0.0500000007450581,0.0,0.0,0.0,,0.0447213612496853,0.0,,11.0,0.0,0.0,0.0,,0.5,7.39734125137329,0.0,,0.0,4.86370325088501,0.40824830532074,0.0,3.71515321731567,0.0,3.04611206054688,0.0,0.0,,0.0,0.0,2.14388990402222,,0.0,0.0,1.59341299533844,0.0,0.0,12.9888906478882,0.0,0.745812296867371,0.0,0.0,12.4916486740112,0.0,0.5,0.353553384542465,0.0,90.0,0.0,14.4640312194824,0.0,0.0,121.0,0.0,,367.281616210938,0.0,0.0,0.0833333358168602,400.615081787109,,0.51672500371933,13.7130851745605,0.0,0.0,0.117851130664349,482.839569091797,9.46347427368164,0.0,0.0,234.059997558594,0.0,379.424194335938,0.0,0.0,0.0,185.4072265625,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.43377828598022,65.3399963378906,,0.0,3.03005933761597,0.0,0.25,,0.0,0.200000002980232,2.11838674545288,0.0,2.30940103530884,0.0,0.0,1.38988673686981,2.0,0.127787634730339,2.0,4.0,0.0,0.898887276649475,-0.0815860629081726
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0,0.0,3.76783084869385,1.50037264823914,0.0,0.021934911608696,0.0,7.07157707214355,0.82978481054306,0.0,-0.104478187859058,0.0,11.0662279129028,0.478003054857254,100.0,4.81319952011108,-0.156254231929779,0.0,0.0,0.0,1.15068924427032,0.0,0.0,16.0331611633301,0.0,1.68299055099487,0.0,2.10549235343933,0.0,0.0,0.0,13.0050001144409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83555555343628,0.0,0.0,0.0,0.75,1.98347103595734,1.25397157669067,0.0637375190854073,0.0,0.0,0.0,0.0,0.116054050624371,0.0,0.0,35.0,0.0,2.0,0.0,0.0,0.0,12.861442565918,0.0,0.0,0.0,8.6090612411499,1.35069239139557,0.0,8.01701831817627,0.0,7.26169109344482,0.0,0.0,0.0,0.533291578292847,0.0,6.58201360702515,0.0,14.3172817230225,4.0,5.23861265182495,0.0,0.0,21.0978755950928,0.0,3.45582246780396,0.0,0.0,21.3283672332764,0.0,0.428571432828903,2.42318892478943,0.0,224.0,0.0,32.6567344665527,0.0,0.0,512.0,0.0,0.0,1189.06872558594,6.0,0.0,0.17311979830265,1456.04833984375,0.0,0.794486939907074,39.6492881774902,0.0,0.0,0.462436646223068,2170.16137695312,38.8624114990234,0.0,0.0,478.040008544922,0.0,2336.44018554688,0.0,0.0,0.0,1853.97216796875,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,9.17502498626709,74.5999984741211,0.0,0.0,5.34349584579468,0.0,0.0,0.0,0.0,0.500499069690704,4.05764627456665,0.0,0.0,0.0,0.0,3.02830338478088,0.0,0.366812855005264,0.0,0.0,0.123337551951408,2.20604062080383,-0.0878835543990135
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,-0.00705485558137298,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.50204420089722,0.0,0.0,0.0,0.0,2.58178520202637,0.0,0.5,0.0,0.0,6.0,0.0,1.58178508281708,0.0,0.0,4.0,0.0,0.0,36.8776245117188,0.0,0.0,0.0,25.1212348937988,0.0,0.554946601390839,0.0,0.0,0.0,0.0,10.5563592910767,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.66242146492004,0.0,0.0,0.0,0.626466155052185,0.0,0.0,0.0,0.0,0.0,0.154303357005119,2.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,0.0,0.0,0.0,0.0,-0.0280794370919466
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,0.0,1.06903564929962,0.266030073165894,0.0,0.0549030713737011,0.0,1.40829122066498,0.0831836238503456,0.0,-0.0361551567912102,1.0,0.735702276229858,0.0131761571392417,36.0,3.30192732810974,-0.00230040540918708,0.0,0.0,0.0,0.35947185754776,0.0,0.0,2.37841415405273,0.0,0.430451571941376,0.0,0.176353126764297,0.0,1.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.079056940972805,0.0,1.0,1.25,0.0,0.0779184103012085,0.0,0.0,0.0,0.0,0.0509087592363358,0.0,0.0,7.0,0.0,0.0,1.0,0.0,0.0,5.98312759399414,0.0,0.0,0.0,3.84253525733948,0.402368932962418,0.0,3.07651543617249,0.0,2.56349611282349,0.0,0.0,0.0,0.117851130664349,0.0,1.82872819900513,0.0,0.0,0.0,0.664557635784149,0.0,0.0,9.13445663452148,0.0,0.25,0.0,0.0,8.83064746856689,0.0,0.5,0.0833333358168602,0.0,51.0,0.0,11.3841133117676,0.0,0.0,61.0,0.117851130664349,0.0,352.418762207031,0.0,0.0,0.201184466481209,379.096984863281,0.0,0.919003367424011,7.99627590179443,0.0,0.0,0.16666667163372,461.468231201172,3.33209204673767,0.0,0.0,233.020004272461,0.0,261.143829345703,0.0,0.0,0.0,96.5602569580078,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.51967132091522,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.76123905181885,20.3099994659424,0.0,0.0,2.76395916938782,0.0,0.0,0.0,0.0,0.155836820602417,1.87326037883759,3.0,0.0,0.0,0.0,1.33039021492004,1.0,0.183382913470268,0.0,3.0,0.0263523142784834,0.862038493156433,-0.108138963580132
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.0,1.23289024829865,1.49891066551208,0.0,0.0322421565651894,0.0,2.06390786170959,0.654291927814484,0.0,-0.00359984207898378,0.0,2.40370297431946,0.352175980806351,52.0,3.96540641784668,-0.000906560278963298,0.0,0.0,0.0,1.08230459690094,0.0,0.0,5.24148273468018,0.0,1.64560723304749,0.0,1.70644152164459,0.0,0.0,0.0,6.69421482086182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.55999994277954,0.0,0.0883883461356163,0.0,0.666666686534882,1.24099719524384,0.0,0.248425260186195,0.0,1.0,0.0,0.0,0.27322855591774,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,6.97469139099121,0.0,0.0,0.0,4.86017322540283,0.622008442878723,0.0,4.38119268417358,0.0,3.47673320770264,0.0,0.0,0.0,0.0833333358168602,0.0,3.03493571281433,0.0,1.88988161087036,0.0,2.23297476768494,0.0,0.0,22.6154937744141,0.0,1.11094164848328,0.0,0.0,16.3417263031006,0.0,0.400000005960464,0.679283082485199,0.0,87.0,0.0,29.0266227722168,0.0,0.0,108.0,0.0962250456213951,0.0,866.390319824219,2.0,0.0,0.315641134977341,995.009033203125,0.0,0.888860642910004,18.011510848999,0.0,0.0,0.398271471261978,1327.99682617188,11.1755409240723,0.0,0.0,234.029998779297,0.0,900.668579101562,0.0,0.0,0.0,452.048797607422,4.32192802429199,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,6.95313692092896,79.9300003051758,0.0,0.0,4.46010112762451,0.0,0.0,0.0,1.0,0.723287105560303,4.12341165542603,0.0,0.0,0.0,0.0,2.80100440979004,0.0,0.0788777470588684,0.0,0.0,0.0510310381650925,2.28867197036743,-0.0670983344316483
-InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,0.0,0.0,2.70314264297485,1.24844062328339,0.0,0.283053666353226,0.0,4.35466432571411,0.582466661930084,0.0,0.154575809836388,0.0,5.61238050460815,0.507346272468567,86.0,3.1143274307251,-1.01828718185425,0.0,3.0,6.0,1.27636277675629,0.0,0.0,6.15591335296631,0.0,1.742511510849,0.0,1.5740704536438,0.0,0.0,1.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.6875,0.0,0.0,0.0,1.0,7.55555534362793,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,15.5960121154785,0.0,0.0,0.0,9.47753524780273,1.5391491651535,0.0,7.47059869766235,0.176776692271233,5.80852508544922,0.0,0.0,0.0,0.0,0.0,4.07282114028931,0.0,0.75,0.0,2.79787707328796,0.0,0.0,75.0248107910156,0.0,1.20710682868958,0.0,0.0,41.4477081298828,0.0,0.5,1.0,0.0,237.0,0.0,47.0863075256348,0.0,0.0,826.0,0.0,0.0,1034.09533691406,0.0,0.0,0.0,1085.41638183594,0.0,0.827492594718933,68.7642059326172,0.0,1.5,0.0,1299.50927734375,98.7882614135742,0.0,0.0,776.109985351562,0.0,1399.67517089844,0.0,0.0,0.0,1496.80285644531,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,15.0822010040283,54.5699996948242,0.0,0.0,9.06329250335693,0.0,0.0,0.0,0.0,0.5362189412117,5.78922080993652,0.0,0.0,0.0186432246118784,0.0,4.35024881362915,6.0,0.877433478832245,0.0,6.0,0.0,2.80833506584167,-0.591778993606567
-InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,0.0,0.0,1.59381365776062,2.15243649482727,0.0,0.0470855385065079,0.0,1.94752335548401,1.26703691482544,0.0,0.157544001936913,0.0,2.35234761238098,0.712800562381744,134.0,0.0,-0.254329353570938,0.0,3.0,0.0,0.39750462770462,0.0,0.0,14.6694717407227,0.0,0.44918504357338,0.0,0.460019141435623,0.0,0.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.1036739349365,0.0,0.0,0.0,1.0,23.5102043151855,0.409913837909698,0.0,2.3459746837616,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,0.0,0.0,0.0,24.5728569030762,0.0,0.0,0.0,16.0276050567627,1.07014954090118,0.0,12.180609703064,0.0,8.27256107330322,0.0,0.0,0.0,0.0,0.0,5.68509960174561,0.0,1.60789358615875,0.0,4.08136224746704,0.0,0.0,37.6468124389648,0.0,2.70396375656128,0.0,0.0,34.988826751709,0.0,0.5,1.92675793170929,0.0,940.0,0.0,40.6443252563477,0.0,0.0,4270.0,0.0,0.0,1573.60046386719,0.0,0.0,0.0,1601.96435546875,0.0,0.957238674163818,40.2019500732422,0.0,0.908560276031494,0.0,1722.99694824219,41.423755645752,0.0,0.0,5668.06005859375,0.0,1733.95104980469,0.0,0.0,0.0,1771.13940429688,6.04439401626587,0.0,0.0,3.0,0.155218034982681,0.0,0.0,0.0,0.0,3.0,6.56653165817261,0.0,0.0,0.0,1.19216275215149,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,19.0,0.0,0.0,0.0,1.0,21.6689758300781,78.9000015258789,0.0,0.0,13.5362749099731,0.0,0.0,0.0,0.0,0.294627815485001,8.970534324646,3.0,0.0,0.0,0.0,5.61190223693848,5.0,0.829734861850739,0.0,20.0,0.0,3.49576735496521,-0.474552631378174
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,0.0,1.62954914569855,1.10662662982941,0.0,-0.00719576934352517,0.0,1.96420383453369,0.493450403213501,0.0,0.00160848628729582,0.0,2.76322031021118,0.27498596906662,74.0,11.8767204284668,0.0099826417863369,0.0,0.0,0.0,0.612238883972168,0.0,0.0,14.3116302490234,0.0,0.662076830863953,0.0,0.765955209732056,0.0,0.0,0.0,11.484375,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.36507940292358,0.0,0.0,0.0,1.0,3.5,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0713587254285812,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,10.6733617782593,0.0,0.0,0.0,7.23718357086182,0.985598564147949,0.0,6.48749780654907,0.0,4.93752384185791,0.0,0.0,0.0,0.0,0.0,3.60103964805603,0.0,1.53261888027191,2.0,3.21497464179993,0.0,0.0,15.7199764251709,0.0,1.65425360202789,0.0,0.0,16.3323707580566,0.0,0.5,1.06531405448914,0.0,240.0,0.0,21.6647415161133,0.0,0.0,404.0,0.0,0.0,912.585571289062,4.0,0.100000001490116,0.16666667163372,1017.81768798828,0.0,0.712593555450439,18.6647415161133,0.0,0.0,0.284517794847488,1303.4326171875,12.3323707580566,0.0,0.0,690.02001953125,0.0,1125.32653808594,0.0,0.0,0.0,773.603576660156,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,0.0,8.48060989379883,52.0400009155273,0.0,0.0,4.92719125747681,0.0,0.0,0.0,0.0,0.428152352571487,3.65994000434875,0.0,0.0,0.0,0.0,2.36768674850464,0.0,0.0341497547924519,0.0,1.0,0.0,1.50667929649353,-0.0120241148397326
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,0.0,0.702015101909637,0.232384234666824,0.0,-0.013336262665689,,1.05889523029327,0.0762748569250107,0.0,0.0171087086200714,1.0,1.03240871429443,0.0,38.0,1.65096366405487,-0.0517173931002617,,0.0,0.0,0.237944543361664,0.0,0.0,1.31037068367004,0.0,0.299103409051895,0.0,0.196648836135864,0.0,1.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.76000022888184,0.0,0.0,0.0,1.0,5.53086423873901,0.200000002980232,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,1.0,1.0,,0.0,7.98312759399414,0.0,,,4.70190715789795,0.61237245798111,0.0,3.69249796867371,0.0,2.0790114402771,0.0,,,0.0,,1.56355690956116,,0.0,0.0,0.891010880470276,0.0,0.0,12.2689142227173,0.0,0.235702261328697,0.0,,10.5779161453247,,0.5,0.0,0.0,81.0,0.0,11.8823909759521,0.0,0.0,134.0,0.0,,375.952972412109,0.0,0.0,0.0,375.259613037109,,0.585128366947174,10.8823909759521,0.0,0.0,0.0,399.824768066406,10.8821125030518,0.0,,351.040008544922,0.0,337.65576171875,0.0,0.0,0.0,283.071472167969,4.32192802429199,,,1.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,2.2941734790802,0.0,0.0,0.0,0.894427180290222,,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,6.02590990066528,52.9000015258789,,,3.07532382011414,0.0,0.0,,0.0,0.28257417678833,2.09094405174255,1.0,1.0,0.0,0.0,0.930291533470154,3.0,0.149139165878296,1.0,2.0,0.0,0.595223367214203,-0.0523344874382019
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.432612061500549,0.0,8.50955963134766,5.9267578125,0.0,-0.0144480392336845,0.0,13.2270736694336,4.55968570709229,0.0,-0.082124724984169,0.0,18.9637851715088,3.38091492652893,144.0,9.88078212738037,0.0417371690273285,0.0,0.0,0.0,6.81848001480103,0.0,0.0,19.1567497253418,0.0,10.7337303161621,9.02748012542725,14.9092149734497,0.0,1.0,0.0,17.4156379699707,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.49728393554688,0.0,0.0721687823534012,0.0,1.0,2.26420140266418,0.407162636518478,0.401619553565979,0.0,0.0,0.0,0.0,0.942852556705475,0.0,0.0,53.0,0.0,2.0,0.0,0.0,0.0,17.3280620574951,0.0,0.0,0.0,11.2271289825439,3.19566488265991,0.0,11.6210718154907,0.396689891815186,10.7686910629272,0.0,0.0,0.0,1.86344802379608,0.0,8.68899250030518,0.0,5.68821859359741,1.0,7.21958541870117,0.694335222244263,6.01918745040894,26.3234062194824,5.0,5.57715749740601,0.0,0.0,27.9962768554688,0.0,0.5,4.24999094009399,0.0,408.0,0.0,46.9925537109375,0.0,3.0,1160.0,0.0721687823534012,0.0,2203.70703125,0.0,0.0,0.453541606664658,2778.27416992188,0.0,0.760651648044586,55.988826751709,0.0,0.0,1.1479287147522,4504.02587890625,44.7670211791992,0.0,0.0,2929.03002929688,0.0,4898.6611328125,0.0,0.0,0.0,3811.51879882812,5.58496236801147,0.0,0.0,3.0,0.598408460617065,0.0,0.0,0.0,0.0,1.0,6.54774618148804,0.0,0.0,0.0,4.32477903366089,0.0,3.62324571609497,0.0,0.0,0.0,1.0,1.10520946979523,2.0,0.0,0.0,8.0,0.0,0.0,0.0,4.0,15.3462810516357,57.5299987792969,0.0,0.0,9.81630516052246,0.0,0.0,0.0,0.0,2.53617095947266,9.88401985168457,1.0,0.0,0.298970133066177,0.0,9.14449596405029,3.0,0.252665162086487,0.0,8.0,1.37572276592255,7.37056446075439,-0.0690822303295135
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0,0.0,2.97171974182129,2.03520154953003,0.0,0.112469278275967,0.0,4.24176168441772,1.23654365539551,0.0,-0.148052766919136,0.0,5.58577871322632,0.73370498418808,104.0,2.64142823219299,0.0131403030827641,0.0,0.0,1.0,1.56612730026245,0.0,0.0,10.0409135818481,0.0,2.05324554443359,0.0,2.3294997215271,0.0,0.0,0.0,17.3553714752197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0222225189209,0.0,0.0,0.0,0.833333313465118,5.28979587554932,0.5,0.0535190440714359,0.0,1.0,0.0,0.0,0.141539007425308,0.0,0.0,29.0,0.0,1.0,0.0,0.0,0.0,15.4054126739502,0.0,0.0,0.0,9.95239734649658,1.69999074935913,0.0,9.27861309051514,0.0,6.80193853378296,0.0,0.0,0.0,0.232307806611061,0.0,5.34840679168701,0.0,6.06963872909546,2.0,4.09283113479614,0.0,0.0,37.469409942627,0.0,2.72409915924072,0.0,0.0,28.9526023864746,0.0,0.454545468091965,1.88826680183411,0.0,372.0,0.0,43.2802772521973,0.0,0.0,996.0,0.0,0.0,1548.83410644531,3.0,0.0,0.136082768440247,1760.39465332031,0.0,0.794741094112396,43.0176963806152,0.0,0.0,0.348461717367172,2330.14379882812,42.5695838928223,0.0,0.0,1180.06994628906,0.0,2270.53857421875,0.0,0.0,0.0,1917.17565917969,5.39231729507446,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,2.35995244979858,0.0,0.0,0.0,3.82938742637634,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,13.4622783660889,99.0199966430664,0.0,0.0,8.07812786102295,0.0,1.19055080413818,0.0,2.0,0.885725677013397,6.46521902084351,2.0,0.0,0.0,0.0,4.48858690261841,4.0,0.461895674467087,1.0,2.0,0.104443646967411,3.10524916648865,-0.270260214805603
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,0.0,0.866025388240814,0.758903026580811,0.0,-0.0190107207745314,0.0,1.18728744983673,0.264043152332306,0.0,-0.00110895384568721,0.0,1.33742988109589,0.143186122179031,66.0,12.7378730773926,0.00349704502150416,0.0,0.0,0.0,0.27578341960907,0.0,0.0,7.16293048858643,0.0,0.304558366537094,0.0,0.280080646276474,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77777767181396,0.0,0.0,0.0,0.800000011920929,3.59183669090271,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,9.63998222351074,0.0,0.0,0.0,6.94948959350586,0.40824830532074,0.0,5.58542203903198,0.0,4.43265295028687,0.0,0.0,0.0,0.0,0.0,3.42303419113159,0.0,0.333333343267441,0.0,2.70790815353394,0.0,0.0,14.7199764251709,0.0,1.28445708751678,0.0,0.0,15.6923589706421,0.0,0.444444447755814,0.870790839195251,0.0,212.0,0.0,18.9971122741699,0.0,0.0,343.0,0.0,0.0,777.114624023438,2.0,0.0,0.20412415266037,848.119384765625,0.0,0.343169569969177,16.3294811248779,0.0,0.0,0.144337564706802,1019.50439453125,10.9971113204956,0.0,0.0,547.02001953125,0.0,855.850769042969,0.0,0.0,0.0,586.114501953125,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,7.77350282669067,24.0599994659424,0.0,0.0,4.57136726379395,0.0,1.0,0.0,2.0,0.16666667163372,2.98205089569092,0.0,0.0,0.0,0.0,1.89875328540802,0.0,0.0307658463716507,0.0,0.0,0.0,1.18730998039246,2.0498780941125e-05
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.0,0.0,2.62204074859619,1.72691679000854,0.0,-0.00582101196050644,0.0,4.89045429229736,0.989876449108124,0.0,0.00149461149703711,0.0,7.40815782546997,0.592015862464905,88.0,8.96037006378174,-0.0138339251279831,0.0,0.0,0.0,1.10366296768188,0.0,0.0,16.0852966308594,0.0,1.78581929206848,0.0,2.25187015533447,0.0,0.0,0.0,11.1111106872559,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.34911251068115,0.0,0.0279508493840694,4.0,0.75,1.76454293727875,0.0,0.136147990822792,0.0,0.0,0.0,0.0,0.220315843820572,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,11.1209554672241,0.0,0.0,0.0,7.80886173248291,0.969088971614838,0.0,6.93020248413086,0.0,6.21336984634399,0.0,0.0,0.0,0.277777791023254,0.0,5.64660453796387,0.0,5.29611921310425,2.0,4.87830018997192,0.0,0.0,16.7199764251709,0.0,3.37217712402344,0.0,0.0,18.6647415161133,0.0,0.428571432828903,2.42337965965271,0.0,190.0,0.0,27.1632976531982,0.0,0.0,385.0,0.0641500279307365,0.0,1193.11608886719,1.0,0.0,0.378179311752319,1444.09790039062,0.0,0.778225958347321,27.9971122741699,0.0,0.0,0.731359124183655,2139.73315429688,23.6647415161133,0.200000002980232,0.0,784.02001953125,0.0,2088.39868164062,0.0,0.0,0.0,1584.32751464844,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.02218580245972,0.0,0.0,0.0,1.29320466518402,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,7.0,1.0,0.0,0.0,0.0,0.0,0.0,9.27312278747559,,0.0,0.0,5.57460737228394,0.0,0.0,0.0,0.0,0.448718994855881,4.03799438476562,0.0,0.0,0.0,0.0,3.11265015602112,2.0,0.0798927396535873,0.0,1.0,0.103744678199291,2.41198134422302,-0.0383247584104538
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0,0.00557419145479798,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,4.24264049530029,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.44000005722046,0.0,0.102062076330185,0.0,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5355339050293,0.0,0.0,0.0,2.5,0.0,0.0,1.76776695251465,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,0.0,0.0,5.66418409347534,0.0,0.0,0.0,0.0,20.0,0.0,5.66418409347534,0.0,0.0,15.0,0.176776692271233,0.0,150.798736572266,0.0,0.0,0.0,150.494125366211,0.0,0.294995725154877,0.0,0.0,0.0,0.0,150.034713745117,0.0,0.0,0.0,149.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.23667550086975,9.22999954223633,0.0,0.0,2.0773503780365,0.0,0.0,0.0,0.0,0.0,1.31947922706604,0.0,0.0,0.0,0.0,0.827350258827209,2.0,0.168022021651268,0.0,4.0,0.0,0.510310351848602,-0.0895852074027061
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,0.0,0.40824830532074,0.0,0.0,-0.012196091003716,0.0,0.0,0.0,0.0,-0.00618324382230639,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.13445711135864,0.0,0.0,0.0,0.0,4.719651222229,0.0,0.333333343267441,0.0,0.0,19.0,0.0,4.66446256637573,0.0,0.0,18.0,0.0,0.0,127.862686157227,0.0,0.0,0.0,111.025901794434,0.0,0.625977337360382,2.66418385505676,0.0,0.0,0.0,99.3422317504883,0.0,0.0,0.0,101.019996643066,0.0,37.0827751159668,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.39442729949951,32.5900001525879,0.0,0.0,1.4236067533493,0.0,0.0,0.0,0.0,0.223606795072556,1.04721355438232,0.0,0.0,0.0,0.0,0.200000002980232,2.0,0.0244477801024914,1.0,0.0,0.0,0.0,0.00615544570609927
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,1.0,0.40824830532074,0.0,0.0,-0.0670321434736252,0.0,0.0,0.0,0.0,0.0252034142613411,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0304290316998959,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.26891422271729,0.0,0.0,0.0,0.0,5.43930244445801,0.0,0.333333343267441,0.0,0.0,19.0,0.0,5.79864120483398,0.0,0.0,18.0,0.0,0.0,72.651496887207,0.0,0.0,0.0,62.7831077575684,0.0,0.668206810951233,3.10693192481995,0.0,0.0,0.0,51.8413887023926,0.0,0.5,0.0,44.0400009155273,0.0,22.8864154815674,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.54816722869873,60.1599998474121,0.0,0.0,1.08962440490723,0.0,0.0,0.0,0.0,0.0527046285569668,0.515308678150177,0.0,0.0,0.0,0.0,0.149071201682091,0.0,0.137647420167923,0.0,1.0,0.0,0.0,-0.026994975283742
-InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.0,0.0,1.06903564929962,0.505094707012177,0.0,0.149410620331764,0.0,1.40829122066498,0.270228981971741,0.0,-0.123417653143406,1.0,1.32914566993713,0.107621699571609,54.0,4.72176742553711,0.0534450300037861,0.0,0.0,0.0,0.225358620285988,0.0,0.0,2.0800838470459,0.0,0.238058820366859,0.0,0.22695592045784,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,,9.55102062225342,0.0,0.0,0.0,1.0,7.03999996185303,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,1.0,0.0,0.0,0.0,10.8115549087524,0.0,0.0,0.0,6.75674867630005,0.402368932962418,0.0,4.78362226486206,0.0,3.52060294151306,0.0,0.0,0.0,0.117851130664349,0.0,2.30933880805969,0.0,0.0,0.0,1.34757030010223,0.0,0.0,16.6289024353027,0.0,0.892228543758392,0.0,0.0,14.9102869033813,0.0,0.5,0.319035589694977,0.0,189.0,0.0,16.6851272583008,0.0,0.0,364.0,0.0,0.0,588.924133300781,0.0,0.0,0.0,594.647888183594,,0.913398385047913,18.0727481842041,0.0,0.0,0.0,638.262268066406,17.3213233947754,0.0,0.0,842.049987792969,0.0,631.818481445312,0.0,0.0,0.0,554.420349121094,4.80735492706299,0.0,0.0,2.0,0.100000001490116,0.0,0.0,0.0,0.0,1.0,3.15561699867249,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,8.93974304199219,65.2600021362305,0.0,0.0,5.10006380081177,0.0,0.333333343267441,,0.0,0.115432038903236,3.09361910820007,0.0,1.41421353816986,0.0,0.0,1.81778657436371,4.0,0.207670852541924,2.0,6.0,0.0141421351581812,0.904014766216278,-0.169192403554916
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,1.0,2.12630128860474,0.391900688409805,0.0,-0.0268464889377356,0.0,2.02068448066711,0.137391626834869,0.0,0.00350089464336634,0.0,2.72215032577515,0.0325636155903339,52.0,1.65096366405487,-0.0597781948745251,0.0,0.0,0.0,0.42304253578186,0.0,0.0,5.85380077362061,0.0,0.36538901925087,0.0,0.359964996576309,0.0,0.0,0.0,9.09090900421143,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.59999990463257,0.0,0.0,0.0,1.0,2.21453285217285,0.721124768257141,0.0240562614053488,0.0,0.0,0.0,0.0,0.0354054644703865,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,8.43072128295898,0.0,0.0,0.0,5.10906076431274,0.971404492855072,0.0,4.7717170715332,0.0,3.58154726028442,0.0,0.0,0.0,0.333333343267441,0.0,2.19468545913696,0.0,1.65096366405487,0.0,1.74405467510223,0.0,0.0,14.0433835983276,0.0,0.978095650672913,0.0,0.0,12.7713947296143,0.0,0.5,0.336287319660187,0.0,99.0,0.0,17.767578125,0.0,0.0,152.0,0.0,0.0,444.094177246094,3.0,0.0,0.0680413842201233,494.47607421875,0.0,0.588638544082642,17.2107582092285,0.0,0.0,0.175366476178169,636.739379882812,10.3528184890747,0.25,0.0,179.050003051758,0.0,535.416198730469,0.0,0.0,0.0,258.149932861328,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.52032470703125,80.3899993896484,0.0,0.0,2.83907103538513,0.0,0.0,0.0,0.0,0.259686440229416,2.00022840499878,0.0,0.0,0.0,0.0,1.22193264961243,0.0,0.135392814874649,0.0,0.0,0.0339391753077507,0.655478417873383,-0.0101671973243356
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0,1.0,4.21336126327515,1.74504494667053,0.0,0.0117470845580101,0.0,7.70416402816772,0.994504392147064,0.0,-0.0187786258757114,0.0,12.2583503723145,0.587092876434326,110.0,5.15518665313721,-0.213257566094398,0.0,0.0,0.0,1.39562058448792,0.0,0.0,15.9953508377075,0.0,2.01969695091248,0.0,2.57593584060669,0.0,0.0,0.0,14.9173555374146,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.65289258956909,0.0,0.0,0.0,1.0,2.390625,1.31556057929993,0.0642361119389534,0.0,0.0,0.0,0.0,0.12639494240284,0.0,0.0,39.0,0.0,0.0,0.0,0.0,0.0,14.438793182373,0.0,0.0,0.0,9.51974487304688,1.58440625667572,0.0,8.94760608673096,0.0,7.82905960083008,0.0,0.0,0.0,0.627484321594238,0.0,7.05717468261719,0.0,13.8563365936279,5.0,5.87548542022705,0.0,0.0,23.4578647613525,0.0,3.91169095039368,0.0,0.0,23.9373016357422,0.0,0.5,2.71424865722656,0.0,267.0,0.0,36.0993919372559,0.0,0.0,691.0,0.0,0.0,1326.71350097656,6.0,0.0,0.175925925374031,1627.68225097656,0.0,0.733690202236176,43.649845123291,0.0,0.0,0.422030478715897,2438.22290039062,45.0296783447266,0.0,0.0,581.049987792969,0.0,2680.447265625,0.0,0.0,0.0,2227.60888671875,5.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,1.22054314613342,0.0,0.0,0.0,2.41710042953491,0.0,0.0,0.0,0.0,0.0,9.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,10.5443086624146,68.2799987792969,0.0,0.0,5.98503732681274,0.0,0.0,0.0,0.0,0.618575513362885,4.61456966400146,0.0,0.0,0.0,0.0,3.45024061203003,1.0,0.309093177318573,0.0,0.0,0.151394695043564,2.50855207443237,-0.0666496306657791
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0240863878279924,0.0,3.72806739807129,1.49246180057526,0.0,-0.00752085261046886,0.0,4.81010866165161,0.86309826374054,0.0,0.00279146619141102,0.0,5.96599149703979,0.415875256061554,88.0,8.69190216064453,-0.00862005166709423,0.0,0.0,0.0,1.5121237039566,1.0,0.0,12.3619976043701,0.0,1.69651734828949,0.0,1.86147832870483,0.0,0.0,0.0,13.4320983886719,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.32544374465942,0.0,0.0,0.0,1.0,3.0625,0.5,0.0555555559694767,0.0,0.0,0.0,0.0,0.0802477896213531,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,12.4662551879883,0.0,0.0,0.0,7.99803733825684,1.77670896053314,0.0,7.73495864868164,0.16666667163372,6.1361083984375,0.0,0.0,0.0,0.622008442878723,0.0,4.3415265083313,0.0,1.53261888027191,0.0,3.3709614276886,0.16666667163372,0.0,25.3966674804688,0.0,2.40543627738953,0.0,0.0,26.784740447998,0.0,0.5,1.08662402629852,0.0,262.0,0.0,35.446720123291,0.0,0.0,516.0,0.0,0.0,1333.55053710938,4.0,0.100000001490116,0.16666667163372,1542.65600585938,0.0,0.494865238666534,36.000617980957,0.0,0.0,0.25,2164.1015625,26.3286762237549,0.0,0.0,628.049987792969,0.0,2088.74853515625,0.0,0.0,0.0,1553.0087890625,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,9.45710945129395,94.5599975585938,0.0,0.0,5.79518699645996,0.0,0.0,0.0,0.0,0.803003132343292,4.73720693588257,0.0,0.0,0.0361295826733112,0.0,3.38425254821777,0.0,0.185845866799355,0.0,0.0,0.166171491146088,2.13867735862732,-0.058704674243927
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,0.0,0.0,0.0,-0.0193052291870117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,2.0,2.0,0.0,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,1.0,0.0,0.0,0.0,4.33209180831909,0.0,0.5,0.0,0.0,12.0,0.0,6.99627590179443,0.0,1.0,16.0,0.0,0.0,154.24462890625,0.0,0.0,0.0,141.682571411133,0.0,0.981486797332764,0.0,0.0,0.0,0.0,159.966644287109,0.0,0.0,0.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,3.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.94721364974976,20.2299995422363,0.0,0.0,1.72360682487488,0.0,0.0,0.0,0.0,1.17082035541534,2.17082047462463,0.0,0.0,0.223606795072556,0.0,0.0,3.0,0.0706992447376251,0.0,0.0,0.0,0.0,-0.0160443913191557
-InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.0,1.0,2.28916168212891,0.890213429927826,0.0,-0.0876747146248817,0.0,2.90863704681396,0.497245490550995,1.0,0.171102777123451,0.0,3.23302745819092,0.238484591245651,72.0,1.0,-0.111493550240993,0.0,0.0,0.0,0.843146443367004,0.0,0.0,3.69772696495056,0.0,1.00929236412048,0.0,0.88441014289856,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24489784240723,0.0,0.122409038245678,0.0,1.0,2.34319519996643,0.5,0.123244717717171,0.666666686534882,1.0,0.0,0.0,0.120738692581654,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,10.1293916702271,0.0,0.0,0.0,6.66470384597778,1.12200844287872,0.0,6.25553274154663,0.0,4.85859775543213,0.0,0.0,0.0,0.25,0.0,3.76564860343933,0.0,2.52506470680237,0.0,2.46063017845154,0.0,0.0,23.89111328125,0.0,1.74958980083466,0.0,0.0,21.1354160308838,0.0,0.5,0.952015101909637,0.0,181.0,0.0,33.0233001708984,0.0,0.0,310.0,0.235702261328697,0.0,806.787658691406,2.0,0.0,0.321975260972977,940.199157714844,0.0,0.614595472812653,24.183687210083,0.816496610641479,0.0,0.435857951641083,1273.8134765625,20.3844223022461,0.142857149243355,0.0,259.079986572266,0.0,884.077758789062,0.0,0.0,0.0,739.492919921875,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,2.0,0.0,0.0,1.0,0.0,0.0,1.0,7.62875413894653,,0.0,0.0,4.55451631546021,0.0,1.0,0.0,2.0,0.487883627414703,3.64481949806213,1.0,0.365148365497589,0.0,0.0,2.52707648277283,1.0,0.307073175907135,0.0,0.0,0.0504507720470428,1.73256599903107,-0.137584418058395
-InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,0.0,0.0,4.39021587371826,2.49237656593323,0.0,0.0724994912743568,0.0,7.28361701965332,1.44768738746643,0.0,-0.00458543980494142,1.0,11.1981191635132,0.871181309223175,132.0,7.02961397171021,-0.069588765501976,0.0,1.0,1.0,1.99710655212402,0.0,0.0,21.5080966949463,0.0,2.86123204231262,0.0,3.70902037620544,0.0,0.0,0.0,19.7530860900879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.34714031219482,0.0,0.0372678004205227,0.0,1.0,4.13527965545654,0.650697648525238,0.177121207118034,0.428571432828903,0.0,0.0,0.0,0.298699021339417,0.0,0.0,42.0,0.0,1.0,0.0,0.0,0.0,18.1374645233154,0.0,0.0,0.0,11.9179229736328,1.97197377681732,0.0,11.0239744186401,0.0,9.1226167678833,0.0,0.0,0.0,0.459564566612244,0.0,7.65443181991577,0.0,11.2252759933472,2.0,6.51950645446777,0.0,0.0,36.1706161499023,1.0,4.59121513366699,0.0,0.0,31.1107521057129,0.0,0.5,3.35522675514221,0.0,476.0,0.0,46.7227973937988,0.0,0.0,1424.0,0.0641500279307365,0.0,1792.0908203125,5.0,0.0,0.38864454627037,2154.64208984375,0.0,0.566083490848541,49.3911361694336,0.0,0.0,0.748911738395691,3158.1435546875,47.6015815734863,0.0,0.0,1425.06005859375,0.0,3278.57299804688,0.0,0.0,0.0,2973.23803710938,5.64385604858398,0.0,0.0,2.0,0.142857149243355,0.0,0.0,0.0,0.0,2.0,3.0236599445343,0.0,0.0,0.0,4.29891729354858,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,14.6563243865967,68.5299987792969,0.0,0.0,8.28714847564697,0.0,0.0,0.0,0.0,0.929905354976654,6.48818922042847,2.0,0.0,0.0,0.0,4.83977222442627,1.0,0.554041504859924,0.0,1.0,0.192534267902374,3.45567035675049,-0.299468994140625
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,0.0,0.0,2.9750542640686,1.28267228603363,0.0,0.000489473110064864,0.0,3.38035488128662,0.714368581771851,0.0,-0.00644512753933668,0.0,4.61595249176025,0.364484459161758,86.0,7.25204372406006,0.0137159964069724,0.0,0.0,0.0,1.20857262611389,0.0,0.0,15.8385400772095,0.0,1.27220189571381,0.0,1.43869602680206,0.0,0.0,0.0,13.4320983886719,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0,0.0,1.0,3.48444437980652,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.109910994768143,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,12.4138488769531,0.0,0.0,0.0,8.05855083465576,1.35105729103088,0.0,7.5029935836792,0.0,6.08022594451904,0.0,0.0,0.0,0.333333343267441,0.0,4.21766519546509,0.0,4.50854015350342,4.0,3.41826200485229,0.0,0.0,17.7199764251709,0.0,2.09337735176086,0.0,0.0,18.3323707580566,0.0,0.5,1.29687428474426,0.0,274.0,0.0,25.6647415161133,0.0,0.0,552.0,0.0,0.0,1123.56884765625,6.0,0.100000001490116,0.136082768440247,1271.74096679688,0.0,0.719557583332062,24.9971122741699,0.0,0.0,0.368390560150146,1699.71752929688,16.3323707580566,0.0,0.0,1024.02001953125,0.0,1572.37121582031,0.0,0.0,0.0,1096.75024414062,5.08746290206909,0.0,0.0,2.0,0.125,0.0,0.0,0.0,0.0,0.0,3.31046652793884,0.0,0.0,0.0,3.48040437698364,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,10.3259086608887,52.0400009155273,0.0,0.0,5.76052474975586,0.0,0.0,0.0,0.0,0.6910440325737,4.5586576461792,0.0,0.0,0.0,0.0,3.07667112350464,2.0,0.0351389832794666,0.0,1.0,0.0962250456213951,1.9312196969986,-0.0147955995053053
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.0340206921100616,0.0,4.43899011611938,2.68252015113831,1.0,0.0812971889972687,0.0,5.49454689025879,1.66494679450989,1.0,-0.0776382759213448,0.0,6.98404932022095,1.03576147556305,148.0,8.37185859680176,0.0369256027042866,0.0,0.0,0.0,1.85451698303223,0.0,0.0,15.060097694397,0.0,1.98510313034058,1.34428107738495,2.1931836605072,0.0,0.0,0.0,23.6586894989014,0.0,0.0,1.0,0.0,0.0,0.0,0.0,11.0394811630249,0.0,0.0340206921100616,0.0,0.899999976158142,7.57119989395142,0.0,0.0920459628105164,0.100000001490116,1.0,0.0,0.0,0.169249266386032,0.0,0.0,39.0,0.0,1.0,0.0,0.0,0.0,20.8551597595215,0.0,0.0,0.0,13.8086814880371,2.81377935409546,0.0,13.1580781936646,0.288675129413605,9.7177906036377,0.0,0.0,0.0,0.550863802433014,0.0,7.34221315383911,0.0,3.83851146697998,1.0,5.82828140258789,0.144337564706802,0.995789110660553,38.4766311645508,2.0,3.81750249862671,0.0,0.0,36.8315124511719,0.0,0.473684221506119,2.32700228691101,0.0,907.0,0.0,51.1291275024414,0.0,1.0,2977.0,0.117851130664349,0.0,1964.28356933594,4.0,0.0,0.293633610010147,2209.41479492188,0.0,0.767956435680389,49.3816108703613,0.342918395996094,0.0,0.5838942527771,2916.77709960938,41.2761383056641,0.0,0.0,3032.080078125,0.0,2653.54077148438,0.0,0.0,0.0,2277.40795898438,5.85798120498657,0.0,0.0,3.0,0.334407120943069,0.0,0.0,0.0,0.0,0.0,3.69611144065857,0.0,0.0,0.0,2.71982383728027,0.0,1.14471423625946,0.0,0.0,0.0,7.0,0.0,1.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,18.1289691925049,,0.0,0.0,11.0680208206177,0.0,1.65096366405487,0.0,2.0,1.51366364955902,9.11783981323242,1.0,0.0,0.144337564706802,0.0,5.73979234695435,8.0,0.532957494258881,1.0,5.0,0.16423474252224,3.77323794364929,-0.293794274330139
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.0,0.0,2.48997497558594,1.92973959445953,0.0,0.000202594863367267,0.0,4.83013200759888,1.16914987564087,0.0,-0.0541762560606003,0.0,6.76416397094727,0.652275443077087,84.0,4.28426074981689,0.0489830821752548,0.0,0.0,0.0,1.37471485137939,0.0,0.0,10.8581981658936,0.0,2.31747794151306,0.0,2.80166482925415,0.0,0.0,0.0,10.1730108261108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.78559994697571,0.0,0.0416666679084301,0.0,0.75,1.6457142829895,0.0,0.163430035114288,0.0,0.0,0.0,0.0,0.286269396543503,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,10.4138488769531,0.0,0.0,0.0,7.25402021408081,1.10490465164185,0.0,6.83538341522217,0.0,5.74842691421509,0.0,0.0,0.0,0.247525274753571,0.0,5.47612047195435,0.0,7.79327058792114,1.0,4.23943901062012,0.0,0.0,16.079963684082,1.0,3.06746768951416,0.0,0.0,17.8309268951416,0.0,0.428571432828903,2.06396985054016,0.0,182.0,0.0,26.6894702911377,0.0,0.0,324.0,0.0785674229264259,0.0,1100.22790527344,2.0,0.0,0.350916475057602,1331.48156738281,0.0,0.583987653255463,25.3294811248779,0.70710676908493,0.0,0.691662490367889,1964.38366699219,21.7170867919922,0.0,0.0,814.030029296875,0.0,1803.90026855469,0.0,0.0,0.0,1333.04040527344,4.90689039230347,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.05421149730682,0.0,0.0,0.0,2.44948983192444,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,3.0,1.0,0.0,0.0,3.0,8.74855899810791,,0.0,0.0,5.44919443130493,0.0,0.25,0.0,2.0,0.624633312225342,4.47955465316772,1.0,0.0,0.0,0.0,3.45891118049622,1.0,0.134582966566086,0.0,1.0,0.133967250585556,2.86462330818176,-0.0549320131540298
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0,0.0,3.62239933013916,1.24741947650909,0.0,0.0172865353524685,0.0,4.27267599105835,0.748991012573242,0.0,0.0107605876401067,2.0,4.8503532409668,0.458151817321777,100.0,8.69190216064453,-0.00618466874584556,0.0,0.0,0.0,1.4901270866394,0.0,0.0,15.6241292953491,0.0,1.38528668880463,0.0,1.30079197883606,0.0,0.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.31985712051392,0.0,0.0,0.0,1.0,4.25,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0526229776442051,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.100000001490116,14.6983060836792,0.0,0.0,0.0,9.48607063293457,1.52578341960907,0.0,8.69686985015869,0.0,7.00575113296509,0.0,0.0,0.0,0.52578341960907,0.0,5.05976009368896,0.0,3.34162521362305,2.0,3.68780708312988,0.0,0.0,21.079963684082,0.0,2.66021800041199,0.0,0.0,22.1632976531982,0.0,0.5,2.01539397239685,0.0,377.0,0.0,29.9971122741699,0.0,0.0,899.0,0.0,0.0,1349.19128417969,4.0,0.0,0.16666667163372,1531.79089355469,0.0,0.862822711467743,31.3294811248779,0.0,0.0,0.19245009124279,2054.35205078125,24.9971122741699,0.333333343267441,0.0,1384.03002929688,0.0,2036.25830078125,0.0,0.0,0.0,1593.89318847656,5.32192802429199,0.0,0.0,4.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,5.90230369567871,0.0,0.0,0.0,3.77033662796021,0.0,0.0,0.0,0.0,0.0,11.0,0.0,1.0,8.0,0.0,0.0,1.0,0.0,0.0,0.0,12.5132293701172,30.3299999237061,0.0,0.0,6.62880229949951,0.0,0.0,0.0,0.0,0.8254514336586,5.25760221481323,0.0,0.0,0.0,0.0,3.34475517272949,0.0,0.196440890431404,0.0,0.0,0.19073785841465,2.01914501190186,-0.121314816176891
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,0.0,0.6910440325737,0.0406526252627373,0.0,-0.0354104600846767,,0.902368903160095,0.0,0.0,0.0175745915621519,1.0,0.666666686534882,0.0,30.0,0.0,-0.0552095547318459,,0.0,,0.192995429039001,0.0,0.0,1.0,0.0,0.221862941980362,0.0,0.0813052505254745,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.9375,0.0,0.0,0.0,0.666666686534882,5.0,0.200000002980232,0.0,0.0,0.0,0.0,,0.0,0.0,,6.0,0.0,0.0,0.0,,0.0,6.56891393661499,0.0,,,3.66390252113342,0.696923434734344,0.0,3.14296913146973,0.0,1.57069683074951,0.0,,,0.0,,0.971404492855072,,0.0,0.0,0.333333343267441,0.0,0.0,10.2689142227173,0.0,0.0,0.0,,8.57791614532471,,0.400000005960464,0.0,0.0,54.0,0.0,9.71620559692383,0.0,0.0,71.0,0.0,,232.83464050293,0.0,0.0,0.0,226.687774658203,,0.736330568790436,7.55002069473267,0.0,0.0,0.0,239.3955078125,6.38383531570435,0.0,,169.039993286133,0.0,161.451797485352,0.0,0.0,0.0,111.816459655762,4.0,,,2.0,0.25,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,1.15470051765442,,0.0,0.0,,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,4.91803073883057,49.7400016784668,,,2.203693151474,0.0,0.0,,0.0,0.285758912563324,1.59942781925201,0.0,1.0,0.0,0.0,0.590872824192047,2.0,0.198614105582237,1.0,1.0,0.0,0.35110929608345,-0.0550663843750954
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,0.0,2.00613451004028,0.484116762876511,0.0,0.00457697361707687,0.0,2.69851565361023,0.262891709804535,0.0,-0.00885003712028265,0.0,3.27736973762512,0.0240562614053488,48.0,0.5,0.00672930618748069,0.0,0.0,0.0,0.849679350852966,0.0,0.0,5.11154460906982,0.0,1.12373566627502,0.0,1.08678770065308,0.0,0.0,0.0,8.10000038146973,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.93877553939819,0.0,0.0,0.0,0.666666686534882,1.75,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0745281279087067,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,7.72361469268799,0.0,0.0,0.0,4.60906076431274,0.952529728412628,0.0,4.39026069641113,0.0,3.34344482421875,0.0,0.0,0.0,0.272165536880493,0.0,2.35571956634521,0.0,3.53277564048767,3.0,1.30466866493225,0.0,0.0,10.3599882125854,0.0,0.69780433177948,0.0,0.0,10.1661853790283,0.0,0.400000005960464,0.111111111938953,0.0,76.0,0.0,14.3323707580566,0.0,0.0,110.0,0.0,0.0,577.388061523438,4.0,0.0,0.0555555559694767,635.339721679688,0.0,0.470836490392685,13.664740562439,0.0,0.0,0.222222223877907,836.310852050781,7.16618537902832,0.0,0.0,439.010009765625,0.0,706.945068359375,0.0,0.0,0.0,323.829498291016,4.32192802429199,0.0,0.0,3.0,0.75,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,5.4989185333252,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,6.73205089569092,26.0200004577637,0.0,0.0,3.44337558746338,0.0,0.0,0.0,0.0,0.527510583400726,2.8123927116394,0.0,0.0,0.0,0.0,1.73803389072418,3.0,0.0178787317126989,0.0,0.0,0.0833333358168602,1.19118571281433,-0.00826219841837883
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.40824830532074,0.0441941730678082,0.0,0.0580769814550877,0.0,0.433012694120407,0.0,0.0,-0.0119623141363263,0.0,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,0.0754441767930984,0.0,0.0,0.5,0.0,0.0662912577390671,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0441941730678082,0.0,0.5,0.979591846466064,0.0,0.0220970865339041,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,0.0,2.8938467502594,0.288675129413605,0.0,2.38962864875793,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.288675129413605,0.0,0.0,7.43995237350464,0.0,0.0,0.0,0.0,7.19091415405273,0.0,0.333333343267441,0.0,0.0,29.0,0.0,8.77232265472412,0.0,0.0,26.0,0.144337564706802,0.0,212.850067138672,0.0,0.0,0.144337564706802,221.123748779297,0.0,0.610322535037994,2.52617335319519,1.31037068367004,0.0,0.0,248.555191040039,0.0,0.0,0.0,114.040000915527,0.0,56.8419914245605,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.20710682868958,59.939998626709,0.0,0.0,1.70710682868958,0.0,1.88988161087036,0.0,3.0,0.0625,1.03033006191254,0.0,0.0,0.0,0.0,0.566941738128662,0.0,0.143685355782509,0.0,1.0,0.0,0.309359222650528,-0.117957346141338
-InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.0,1.0,2.78042793273926,1.57348430156708,0.0,-0.0184863768517971,0.0,4.23468589782715,0.917143583297729,0.0,-0.00601186463609338,0.0,5.81259679794312,0.584113776683807,88.0,9.72837352752686,0.00415763026103377,0.0,0.0,0.0,1.04035484790802,0.0,0.0,17.1613941192627,0.0,1.51259577274323,0.0,1.74993205070496,0.0,0.0,0.0,11.1111106872559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.34911251068115,0.0,0.0441941730678082,0.0,1.0,1.96604943275452,0.5,0.153896108269691,0.0,0.0,0.0,0.0,0.218667790293694,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,11.1209554672241,0.0,0.0,0.0,7.75402021408081,1.10549890995026,0.0,7.18517684936523,0.0,6.14791107177734,0.0,0.0,0.0,0.358304977416992,0.0,5.24543619155884,0.0,5.14592981338501,4.0,4.38310384750366,0.0,0.0,17.9089260101318,0.0,3.07494831085205,0.0,0.0,19.2731170654297,0.0,0.5,2.45021033287048,0.0,220.0,0.0,27.7710227966309,0.0,0.0,414.0,0.0785674229264259,0.0,1014.55444335938,5.0,0.0,0.37359693646431,1227.71899414062,0.0,0.934460341930389,26.660737991333,0.0,0.0,0.619346439838409,1790.99194335938,20.660737991333,0.0,0.0,489.029998779297,0.0,1619.95275878906,0.0,0.0,0.0,1134.72314453125,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,8.51226902008057,34.1399993896484,0.0,0.0,5.11124610900879,0.0,0.0,0.0,0.0,0.460265100002289,3.93248343467712,0.0,0.0,0.0,0.0,2.98808217048645,0.0,0.0602665618062019,0.0,1.0,0.092181496322155,2.24509572982788,-0.0017831166042015
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,0.0526669770479202,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,2.0,2.0,0.0,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.8510131835938,0.0,0.0,0.0,0.0,11.8069496154785,0.0,0.5,0.0,0.0,12.0,0.0,52.2765197753906,0.0,1.0,16.0,0.0,0.0,300.538757324219,0.0,0.0,0.0,288.931091308594,0.0,0.632967114448547,0.0,0.0,0.0,0.0,287.442962646484,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.03557348251343,0.0,0.0,0.0,2.26778674125671,0.0,0.0,0.0,0.0,2.91572594642639,3.85714292526245,0.0,0.0,0.826530635356903,0.0,0.0,0.0,0.175556600093842,0.0,0.0,0.0,0.0,-0.140445277094841
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.0,1.0,2.69407677650452,0.58836030960083,0.0,0.146850258111954,0.0,3.66799902915955,0.298830062150955,0.0,0.208081766963005,0.0,3.89992117881775,0.16577160358429,78.0,1.31037068367004,-0.295440196990967,0.0,1.0,0.0,0.720089793205261,0.0,0.0,2.94168281555176,0.0,0.863394200801849,0.0,0.69110518693924,0.0,0.0,1.0,14.0625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.0288675129413605,0.0,1.0,4.42361116409302,2.17637634277344,0.0621898733079433,1.61098504066467,0.0,0.0,0.0,0.0674257501959801,0.0,0.0,19.0,0.0,2.0,0.0,0.0,0.5,12.3449354171753,0.0,0.0,0.0,7.31034898757935,2.4018611907959,0.0,7.57924890518188,0.353553384542465,4.55672597885132,0.0,0.0,0.0,0.287863373756409,0.0,3.49988985061646,0.0,0.5,0.0,2.24338936805725,0.0,0.0,27.3771915435791,0.0,1.40198934078217,0.0,0.0,28.1771411895752,0.0,0.5,0.878304839134216,0.0,205.0,0.0,32.7134857177734,0.0,0.0,470.0,0.0962250456213951,0.0,560.570556640625,2.0,0.0,0.219821989536285,639.597473144531,0.0,0.555700182914734,24.7582416534424,0.0,0.0,0.322104275226593,857.09912109375,23.6017208099365,0.0,0.0,489.100006103516,0.0,715.7509765625,0.0,0.0,0.0,539.75537109375,5.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.908560276031494,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,8.53178119659424,,0.0,0.0,4.55964946746826,0.0,0.0,0.0,0.0,0.483709126710892,3.20646286010742,3.0,0.816496610641479,0.0223718676716089,0.0,1.92536985874176,3.0,0.675445020198822,0.0,2.0,0.0653902590274811,1.20938873291016,-0.517523109912872
-InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,0.0,0.0,2.25076985359192,0.970275282859802,0.0,-0.0299194399267435,0.0,2.73353981971741,0.481195777654648,0.0,-0.00216462020762265,1.0,3.01615953445435,0.215426847338676,88.0,7.7704873085022,-0.0186564419418573,0.0,0.0,0.0,0.905928671360016,0.0,0.0,11.0019655227661,0.0,0.858890056610107,0.0,0.758893072605133,0.0,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.96320009231567,0.0,0.0,0.0,0.833333313465118,4.56599283218384,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0650455802679062,0.0,0.0,23.0,0.0,0.0,0.0,0.0,0.0,12.9578189849854,0.0,0.0,0.0,8.64786720275879,1.1969233751297,0.0,7.73997592926025,0.0,5.86238193511963,0.0,0.0,0.0,0.16666667163372,0.0,4.43689298629761,0.0,1.48674774169922,1.0,3.34738922119141,0.0,0.0,19.079963684082,0.0,2.17926859855652,0.0,0.0,20.1909141540527,0.0,0.454545468091965,1.33718800544739,0.0,326.0,0.0,26.3294811248779,0.0,0.0,707.0,0.0,0.0,1048.99096679688,4.0,0.0,0.16666667163372,1162.8515625,0.0,0.817265093326569,24.6618518829346,0.0,0.0,0.249296993017197,1484.81274414062,18.3294811248779,0.0,0.0,990.030029296875,0.0,1336.53442382812,0.0,0.0,0.0,973.847045898438,5.16992521286011,0.0,0.0,3.0,0.481411129236221,0.0,0.0,0.0,0.0,0.0,4.52331876754761,0.0,0.0,0.0,2.57754731178284,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,10.9604425430298,27.9599990844727,0.0,0.0,5.90798187255859,0.0,1.0,0.0,0.0,0.613880276679993,4.44982862472534,0.0,0.365148365497589,0.0,0.0,2.64870357513428,1.0,0.149966642260551,2.0,0.0,0.0745356008410454,1.62308263778687,-0.0553979463875294
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,,2.49942326545715,0.545857548713684,,-0.00726375402882695,,3.04623436927795,0.23871710896492,,-0.00685753207653761,,3.673011302948,0.0595029816031456,62.0,1.65096366405487,-0.0708917006850243,,,,0.642356038093567,,0.0,5.85380077362061,,0.643627762794495,0.0,0.635187149047852,0.0,0.0,,11.0769233703613,0.0,,0.0,0.0,,0.0,,4.48148155212402,0.0,0.0,0.0,1.0,2.72108840942383,1.44224953651428,0.0240562614053488,0.0,,,,0.0455728359520435,,,18.0,,,0.0,,0.25,10.0080718994141,0.0,,,6.01974439620972,1.20511829853058,,5.70230436325073,0.0,4.09772968292236,0.0,,,0.398974478244781,,2.92551803588867,,1.65096366405487,1.0,2.08057975769043,0.0,0.0,16.8178520202637,0.0,1.45856332778931,0.0,,15.5462341308594,,0.5,0.481853455305099,0.0,123.0,0.0,21.5420475006104,0.0,0.0,240.0,0.0,,520.869018554688,3.0,0.0,0.0680413842201233,590.211669921875,,0.547506332397461,21.4876613616943,0.0,0.0,0.146608799695969,780.119567871094,18.0132789611816,0.0,,205.059997558594,,712.9287109375,0.0,,,442.694610595703,4.70043992996216,,,1.0,0.0,,,,,,1.14471423625946,,0.0,0.0,1.5,,0.0,0.0,,,5.0,0.0,0.0,3.0,,0.0,0.0,,,0.0,6.75947093963623,68.2799987792969,,,3.41554427146912,0.0,0.0,,,0.357958495616913,2.48500919342041,0.0,0.0,0.0,0.0,1.60023438930511,1.0,0.115718580782413,,0.0,0.0604486875236034,0.908044517040253,0.00488941185176373
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.0,0.0,2.79600358009338,0.999377191066742,0.0,-0.064794696867466,0.0,3.27134704589844,0.522112369537354,0.0,0.0168394390493631,0.0,4.18043899536133,0.244164258241653,82.0,3.61939930915833,0.0889349058270454,0.0,0.0,0.0,1.21754837036133,0.0,0.0,10.3251247406006,0.0,1.20295643806458,1.08274495601654,1.21035265922546,0.0,0.0,0.0,15.0588235855103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.25,0.0,0.0,0.0,0.800000011920929,5.01760005950928,0.57235711812973,0.0240562614053488,0.0,0.0,0.0,0.0,0.0416575223207474,0.0,0.0,22.0,0.0,3.0,0.0,0.0,0.0,13.0520420074463,0.0,0.0,0.0,7.83151721954346,2.36539793014526,0.0,7.7953634262085,0.353553384542465,5.0818305015564,0.0,0.0,0.0,0.235702261328697,0.0,3.43394470214844,0.0,2.94168281555176,2.0,2.80642437934875,0.0,0.844213604927063,19.6833953857422,1.0,1.71861755847931,0.0,0.0,18.3286457061768,0.0,0.444444447755814,0.870686531066895,0.0,238.0,0.0,26.3252010345459,0.0,1.0,560.0,0.0,0.0,964.824157714844,3.0,0.0,0.0680413842201233,1071.47607421875,0.0,0.839939534664154,25.0442943572998,0.0,0.0,0.155437618494034,1407.26867675781,21.0993919372559,0.0,0.0,1172.0400390625,0.0,1259.94689941406,0.0,0.0,0.0,1005.865234375,5.08746290206909,0.0,0.0,3.0,1.5,0.0,0.0,0.0,0.0,0.0,2.62886881828308,0.0,0.0,0.0,2.07432460784912,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,10.5652551651001,72.7200012207031,0.0,0.0,5.69009733200073,0.0,0.0,0.0,1.0,1.60412395000458,5.19296216964722,0.0,0.0,0.25,0.0,2.48441076278687,5.0,0.298204928636551,0.0,2.0,0.0567813441157341,1.46005833148956,-0.107393138110638
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,0.0,0.20412415266037,0.0,0.0,-0.055318146944046,0.0,0.0,0.0,0.0,0.0275864638388157,0.0,0.0,0.0,22.0,0.5,0.0,0.0,1.0,1.0,0.133630618453026,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,1.0,0.0,0.0,0.0,0.5,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,0.0,2.4318516254425,0.20412415266037,0.0,1.85162401199341,0.0,0.985598564147949,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,13.4872226715088,0.0,0.0,0.288675129413605,0.0,7.61592149734497,0.0,0.333333343267441,0.0,0.0,25.0,0.20412415266037,5.28382921218872,0.0,0.0,17.0,0.0,0.0,152.66291809082,0.0,0.0,0.0,156.481292724609,0.0,0.647429823875427,6.88372325897217,0.0,0.0,0.0,94.0075912475586,0.0,0.0,0.0,80.0199966430664,0.0,48.2994079589844,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,3.53370547294617,12.5299997329712,0.0,0.0,2.14265775680542,0.0,0.0,0.0,0.0,0.117851130664349,1.41825187206268,0.0,0.0,0.0,0.0,0.752011358737946,2.0,0.232009291648865,0.0,2.0,0.0,0.267261236906052,-0.0882729589939117
-InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,0.0,0.0,20.6087322235107,7.98028755187988,0.0,-0.313572555780411,0.0,33.425163269043,5.26745414733887,0.0,1.33364951610565,6.0,47.9801139831543,3.26006364822388,480.0,4.63965225219727,-1.87802696228027,0.0,3.0,0.0,8.82629776000977,0.0,0.0,0.0,0.0,11.7920074462891,0.0,13.9089660644531,0.0,0.0,0.0,77.353515625,0.0,0.0,1.0,0.0,0.0,0.0,0.0,33.2376556396484,0.0,0.182574182748795,0.0,1.0,17.3600959777832,6.71020030975342,0.252492874860764,4.41647577285767,0.0,0.0,0.0,0.409390330314636,0.0,0.0,178.0,0.0,4.0,0.0,0.0,1.38262724876404,66.9766311645508,0.0,0.0,0.0,42.1016311645508,8.23192310333252,0.0,40.5711517333984,0.0,34.3945922851562,0.0,0.0,0.0,3.13955426216125,0.0,28.6150321960449,0.0,0.0,0.0,20.5615653991699,0.0,0.0,106.711364746094,8.0,14.6721992492676,0.0,0.0,107.129119873047,0.0,0.5,10.8804445266724,0.0,4148.0,0.0,165.036468505859,0.0,0.0,45378.0,0.235702261328697,0.0,7102.40185546875,4.0,0.0,0.420313686132431,8488.927734375,0.0,,208.834686279297,0.794748783111572,0.311184942722321,0.987238585948944,12341.1025390625,244.418197631836,0.469940841197968,0.0,27334.279296875,0.0,14470.1533203125,0.0,0.0,0.0,15882.845703125,7.4918532371521,0.0,0.0,16.0,9.61655712127686,0.0,0.0,0.0,0.0,9.0,13.488748550415,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,13.0,2.0,0.0,21.0,0.0,0.0,0.0,19.0,54.5185317993164,,0.0,0.0,31.0723571777344,0.0,1.59200274944305,0.0,1.0,4.58362340927124,26.2502517700195,12.0,2.99563217163086,0.0,0.0,18.2296810150146,16.0,2.85620522499084,4.0,8.0,1.07882487773895,13.0202074050903,-1.46926975250244
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.0,1.13807117938995,0.0,0.0,-0.0229397993534803,0.0,1.30473780632019,0.0,0.0,-0.0154998060315847,0.0,0.333333343267441,0.0,30.0,0.5,-0.00122026947792619,0.0,0.0,0.0,0.424466192722321,0.0,0.0,2.0,0.0,0.400776028633118,0.0,0.0430331490933895,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.9375,0.0,0.0,0.0,1.0,2.8125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,6.56891393661499,0.0,0.0,0.0,3.71874403953552,0.5,0.0,2.8205931186676,0.0,1.99156379699707,0.0,0.0,0.0,0.16666667163372,0.0,1.23148417472839,0.0,0.0,0.0,0.0,0.0,0.0,9.90892601013184,0.0,0.0,0.0,0.0,8.27311706542969,0.0,0.5,0.0,0.0,43.0,0.0,9.77102375030518,0.0,0.0,67.0,0.0,0.0,253.120635986328,0.0,0.0,0.0,247.869186401367,0.0,0.605591475963593,9.66073799133301,0.0,0.0,0.0,259.322479248047,6.32836771011353,0.0,0.0,268.029998779297,0.0,219.282913208008,0.0,0.0,0.0,100.646934509277,4.0,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,2.0,2.30940103530884,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,5.25527381896973,34.1399993896484,0.0,0.0,2.85405731201172,0.0,0.0,0.0,0.0,0.172132596373558,1.75567424297333,0.0,0.0,0.0,0.0,1.24064099788666,2.0,0.0652778372168541,0.0,2.0,0.0215165745466948,0.586817502975464,0.00702095637097955
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,0.0,0.288675129413605,0.0608580633997917,0.0,0.0365481041371822,0.0,0.20412415266037,0.0,0.0,-0.0186936315149069,0.0,0.20412415266037,0.0,24.0,0.0,-0.00326011050492525,0.0,1.0,0.0,0.16666667163372,0.0,0.0,1.0,0.0,0.0745356008410454,0.0,0.0304290316998959,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.666666686534882,6.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.69867038726807,0.0,0.0,0.0,3.27005553245544,0.40824830532074,0.0,2.53607535362244,0.0,1.13502776622772,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,0.40824830532074,0.0,0.0,8.90892601013184,1.0,0.0,0.0,0.0,7.43902397155762,0.0,0.400000005960464,0.0,0.0,47.0,0.0,7.27274608612061,0.0,0.0,52.0,0.0,0.0,183.268737792969,0.0,0.0,0.0,170.179931640625,0.0,0.807543456554413,5.16246128082275,0.0,0.0,0.0,160.31867980957,3.66446256637573,0.0,0.0,183.029998779297,0.0,91.6969985961914,0.0,0.0,0.0,56.0203437805176,3.80735492706299,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.54816722869873,38.6599998474121,0.0,0.0,2.21677231788635,0.0,0.0,0.0,0.0,0.40824830532074,1.76414859294891,0.0,0.0,0.0,0.0,0.460573554039001,3.0,0.0988028720021248,1.0,1.0,0.0,0.179500222206116,-0.0633709132671356
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,0.0,0.0,2.31471371650696,1.29802227020264,0.0,-0.0547646768391132,0.0,3.08560180664062,0.558498919010162,0.0,-0.0683171004056931,1.0,3.46993780136108,0.313258796930313,96.0,10.7678203582764,-0.0550956577062607,0.0,0.0,0.0,0.928735315799713,0.0,0.0,10.000599861145,0.0,1.12750947475433,0.0,0.975715219974518,0.0,3.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.44444465637207,0.0,0.0,0.0,0.857142865657806,5.05785131454468,0.0,0.0758903026580811,0.0,0.0,0.0,0.0,0.0660036280751228,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.100000001490116,14.3720331192017,0.0,0.0,0.0,9.723876953125,1.03025674819946,0.0,8.06062984466553,0.0,6.72542476654053,0.0,0.0,0.0,0.0833333358168602,0.0,4.99284839630127,0.0,0.793700516223907,0.0,3.82047343254089,0.0,0.0,22.2144203186035,0.0,2.31810832023621,0.0,0.0,23.0767517089844,0.0,0.461538463830948,1.55042791366577,0.0,416.0,0.0,29.6584072113037,0.0,0.0,970.0,0.0,0.0,1176.29858398438,2.0,0.0,0.16666667163372,1308.44689941406,0.0,0.859240472316742,29.4922218322754,0.0,0.0,0.249296993017197,1665.51416015625,22.6891918182373,0.0,0.0,1220.05004882812,0.0,1599.36486816406,0.0,0.0,0.0,1221.36694335938,5.32192802429199,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,1.0,3.84444212913513,0.0,0.0,0.0,1.10064244270325,0.0,0.0,0.0,0.0,0.0,9.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,12.1197681427002,51.0200004577637,0.0,0.0,7.25471210479736,0.0,1.0,0.0,0.0,0.453261315822601,4.86818742752075,1.0,0.80820620059967,0.0,0.0,3.4487361907959,5.0,0.241781741380692,2.0,3.0,0.0372678004205227,2.21510124206543,-0.0492496341466904
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,0.0,1.29197371006012,0.839010834693909,0.0,0.0529459789395332,0.0,1.95425176620483,0.366250514984131,0.0,-0.0294161457568407,0.0,2.71106457710266,0.177149802446365,56.0,6.63197565078735,-0.00431009288877249,0.0,1.0,0.0,0.441986858844757,0.0,0.0,8.44211196899414,0.0,0.569400668144226,0.0,0.627074122428894,0.0,0.0,0.0,7.63888883590698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.1640625,0.0,0.0,0.0,1.0,1.60000002384186,0.0,0.0532932952046394,0.5,0.0,0.0,0.0,0.0708615332841873,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,7.68179845809937,0.0,0.0,0.0,5.36017322540283,0.622008442878723,0.0,4.72284078598022,0.0,3.80187177658081,0.0,0.0,0.0,0.0833333358168602,0.0,3.1080687046051,0.0,1.65096366405487,1.0,2.60960268974304,0.0,0.0,12.5489377975464,0.0,1.43704426288605,0.0,0.0,12.9962759017944,0.0,0.5,0.811929047107697,0.0,108.0,0.0,18.1028366088867,0.0,0.0,144.0,0.0,0.0,552.516235351562,2.0,0.0,0.151374712586403,629.067138671875,0.0,0.860635697841644,15.6604595184326,0.0,0.0,0.282117545604706,830.081115722656,8.99627590179443,0.0,0.0,290.019989013672,0.0,700.335083007812,0.0,0.0,0.0,352.019012451172,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,6.04011106491089,26.2999992370605,0.0,0.0,3.64682960510254,0.0,0.0,0.0,0.0,0.219913199543953,2.58179330825806,1.0,0.0,0.0,0.0,1.79486393928528,0.0,0.244870468974113,0.0,2.0,0.0240562614053488,1.22033607959747,-0.141916289925575
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,,3.64273452758789,0.860857665538788,,-0.111216224730015,,4.97606754302979,0.383553832769394,,-0.0553342513740063,,7.01965713500977,0.0962037816643715,60.0,0.0,-4.31625630881172e-06,,,,2.30384564399719,,0.0,0.0,,2.87501883506775,0.0,3.63859963417053,0.0,0.0,,10.0833330154419,0.0,,0.0,0.0,,0.0,,3.3950617313385,0.0,0.0,0.0,0.25,1.5625,0.0,0.015625,0.0,,,,0.0955731347203255,,,21.0,,,0.0,,0.0,9.46410179138184,0.0,,,5.46410179138184,1.15470051765442,,5.154700756073,0.0,4.97606754302979,0.0,,,0.666666686534882,,2.87293410301208,,9.12546539306641,0.0,1.65868926048279,0.0,0.0,51.3382377624512,0.0,0.829344630241394,0.0,,22.0907783508301,,0.200000002980232,0.222222223877907,0.0,102.0,0.0,38.1815567016602,0.0,0.0,174.0,0.0,,991.575927734375,6.0,0.0,0.0370370373129845,1146.26867675781,,0.395747035741806,77.8965454101562,0.0,0.0,0.222222223877907,1599.27185058594,58.8057632446289,0.0,,37.060001373291,,1551.85754394531,0.0,,,752.326538085938,4.58496236801147,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,0.0,,0.0,,,,0.0,9.11668109893799,20.2299995422363,,,4.55834054946899,0.0,0.0,,,0.764585077762604,3.80834031105042,0.0,0.0,0.0,,3.44343066215515,0.0,0.226349651813507,,0.0,0.384815126657486,1.72171533107758,-0.00179769203532487
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,0.0,3.45332527160645,2.74007701873779,0.0,0.0,0.0,6.6857852935791,1.73870468139648,0.0,0.0,0.0,11.0974588394165,1.209477186203,120.0,17.6548461914062,0.0,0.0,0.0,0.0,1.51496601104736,0.0,0.0,31.8787746429443,0.0,2.47072172164917,0.0,3.4527952671051,0.0,0.0,0.0,12.534722328186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.75,0.0,0.0,8.0,0.800000011920929,1.82082641124725,0.0,0.111542902886868,0.0,0.0,0.0,0.0,0.208587795495987,0.0,0.0,40.0,0.0,0.0,0.0,0.0,0.0,13.1040830612183,0.0,0.0,0.0,9.91581630706787,1.16105437278748,0.0,9.12849235534668,0.0,8.62400817871094,0.0,0.0,0.0,0.372661560773849,0.0,8.1390266418457,0.0,13.0823335647583,8.0,7.58610868453979,0.0,0.0,20.0,0.0,5.71068239212036,0.0,0.0,24.0,0.0,0.444444447755814,4.73219299316406,0.0,318.0,0.0,36.0,0.0,0.0,680.0,0.0,0.0,1749.96716308594,0.0,0.0,0.307846754789352,2190.57788085938,0.0,0.859646201133728,40.0,0.0,0.0,0.675262272357941,3363.40087890625,35.0,0.0,0.0,916.0,0.0,3642.68139648438,0.0,0.0,0.0,2989.47094726562,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,10.9282035827637,0.0,0.0,0.0,6.97008466720581,0.0,0.0,0.0,0.0,0.602670907974243,5.45373868942261,0.0,0.0,0.0,0.0,4.37090396881104,0.0,0.0,0.0,0.0,0.141056790947914,3.48949384689331,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,0.0,1.81169605255127,2.20354986190796,0.0,0.0874128341674805,,3.20645904541016,1.53787672519684,0.0,-0.0600733235478401,1.0,3.24168944358826,0.162610501050949,52.0,0.0,0.0164319053292274,,0.0,,2.33698868751526,,0.0,0.0,0.0,4.39554738998413,0.0,4.83120584487915,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,,3.59999990463257,0.0,0.0,0.0,1.0,1.9753086566925,0.0,0.129099443554878,0.0,2.0,0.0,,0.445033371448517,,,15.0,0.0,0.0,0.0,,0.0,8.43072128295898,0.0,,,5.14706563949585,0.896162390708923,0.0,4.60324668884277,0.0,3.48151588439941,0.0,,,0.19245009124279,,3.08074188232422,,1.5,0.0,1.3610360622406,0.0,0.0,24.7499504089355,0.0,0.993793487548828,0.0,,18.9249649047852,,0.5,0.157134845852852,0.0,91.0,0.0,33.2520294189453,0.0,0.0,146.0,0.0,,931.032897949219,0.0,0.0,0.0555555559694767,1045.99731445312,,0.54679000377655,23.7292385101318,0.0,0.0,0.205950379371643,1350.36865234375,20.4489231109619,0.0,,419.049987792969,0.0,1178.23229980469,0.0,0.0,0.0,626.098388671875,4.45943164825439,,,3.0,0.75,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.32674884796143,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.0,8.48421573638916,83.2699966430664,,,5.45944976806641,0.0,0.0,,0.0,1.56514763832092,6.12146329879761,0.0,1.0,0.0,0.0,4.26949596405029,6.0,0.105320245027542,1.0,0.0,0.163299322128296,4.23922872543335,-0.0814521536231041
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,0.0,1.44868838787079,0.977168560028076,0.0,-0.00438785087317228,0.0,1.40419375896454,0.542827665805817,0.0,0.001416519517079,0.0,1.49826681613922,0.100592233240604,46.0,3.30192732810974,0.00249123969115317,0.0,0.0,0.0,1.00914525985718,0.0,0.0,7.06555128097534,0.0,0.922237157821655,0.0,0.911621332168579,0.0,1.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.40828394889832,0.0,0.0,0.0,1.0,2.28571438789368,0.0,0.0589255653321743,0.0,0.0,0.0,0.0,0.0883883461356163,0.0,0.0,11.0,0.0,0.0,1.0,0.0,0.0,7.56047773361206,0.0,0.0,0.0,4.69837713241577,0.788675129413605,0.0,4.26396894454956,0.0,3.00332260131836,0.0,0.0,0.0,0.16666667163372,0.0,1.95252978801727,0.0,1.31037068367004,2.0,1.44913530349731,0.0,0.0,10.0,1.0,0.919957399368286,0.0,0.0,10.0,0.0,0.5,0.19245009124279,0.0,88.0,0.0,13.0,0.0,0.0,120.0,0.0,0.0,613.598327636719,0.0,0.0,0.0833333358168602,660.84912109375,0.0,0.641677379608154,11.0,0.0,0.0,0.131445854902267,821.058654785156,6.0,0.0,0.0,586.0,0.0,659.888305664062,0.0,0.0,0.0,328.919525146484,4.32192802429199,0.0,0.0,2.0,0.721124768257141,0.0,0.0,0.0,0.0,0.0,3.88832259178162,0.0,0.0,0.0,3.86777687072754,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,6.98312759399414,0.0,0.0,0.0,4.009202003479,0.0,0.0,0.0,0.0,0.55258584022522,3.36813020706177,1.0,0.0,0.0,0.0,2.33489084243774,2.0,0.00875798985362053,0.0,3.0,0.102062076330185,1.41284239292145,-0.00237844698131084
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,0.0,0.492799282073975,1.07150459289551,0.0,0.0339780114591122,0.0,0.348461717367172,0.669279813766479,0.0,-0.0256960652768612,1.0,0.246399641036987,0.410752266645432,56.0,15.159595489502,-0.00233474373817444,0.0,0.0,0.0,0.157735019922256,0.0,0.0,0.0,0.0,0.111535504460335,0.0,0.0788675099611282,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.0,0.0,0.0,0.857142865657806,11.928994178772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,11.3555250167847,0.0,0.0,0.0,7.30806064605713,0.288675129413605,0.0,5.13052225112915,0.0,3.49740028381348,0.0,0.0,0.0,0.0,0.0,2.00758361816406,0.0,0.0,0.0,1.29457592964172,0.0,0.0,16.4944458007812,0.0,0.827015101909637,0.0,0.0,15.2458248138428,0.0,0.461538463830948,0.522287964820862,0.0,277.0,0.0,15.0520219802856,0.0,0.0,538.0,0.0,0.0,673.723327636719,0.0,0.0,0.0,658.997741699219,0.0,0.902346432209015,13.9965543746948,0.0,0.0,0.0,647.329223632812,11.6644620895386,0.0,0.0,1390.03002929688,0.0,587.957580566406,0.0,0.0,0.0,516.498352050781,4.90689039230347,0.0,0.0,2.0,0.0833333358168602,0.0,0.0,0.0,0.0,1.0,3.91727495193481,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,10.373743057251,32.6699981689453,0.0,0.0,6.35312223434448,0.0,0.0,0.0,0.0,0.141421362757683,4.29133272171021,0.0,1.0,0.0,0.0,2.72465872764587,2.0,0.0618683211505413,1.0,10.0,0.0,1.69211292266846,-0.0366798937320709
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0201003775000572,0.0,6.76257133483887,2.37260508537292,0.0,-0.0077856439165771,0.0,9.71960639953613,1.50258469581604,0.0,-0.146365493535995,0.0,13.3368320465088,0.851229310035706,158.0,4.83511972427368,0.0883002504706383,0.0,0.0,0.0,2.41072583198547,2.0,0.0,18.0072765350342,0.0,2.79015517234802,0.0,3.30403399467468,0.0,1.0,0.0,23.6586894989014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.859375,0.0,0.0,0.0,1.0,5.43751811981201,4.17361879348755,0.0661547183990479,0.0,0.0,0.0,0.0,0.158829405903816,0.0,0.0,50.0,0.0,2.0,0.0,0.0,0.0,21.5601139068604,0.0,0.0,0.0,13.3750476837158,4.316565990448,0.0,14.2640657424927,0.577350258827209,10.2818078994751,0.0,0.0,0.0,1.17462301254272,0.0,8.28354358673096,0.0,10.6923065185547,4.0,6.58676433563232,0.262188702821732,0.0,47.3967666625977,0.0,5.09797668457031,0.0,0.0,50.7024192810059,0.0,0.5,3.55273675918579,0.0,585.0,0.0,62.9798011779785,0.0,0.0,2164.0,0.0,0.0,2413.10473632812,6.0,0.0,0.181443691253662,2863.34814453125,0.0,0.766165435314178,66.1001434326172,0.0,0.0,0.469878643751144,4242.75634765625,63.9806175231934,0.0,0.0,1397.10998535156,0.0,4421.0595703125,0.0,0.0,0.0,3953.25854492188,5.85798120498657,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,5.0,2.67619299888611,0.0,0.0,0.0,3.74841165542603,0.0,0.0,0.0,0.0,0.0,12.0,0.0,3.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,16.1585540771484,166.960006713867,0.0,0.0,9.76341724395752,0.0,1.0,0.0,1.0,1.50568604469299,8.00751972198486,0.0,0.0,0.0646305605769157,0.0,5.21145153045654,2.0,0.606836438179016,1.0,0.0,0.262235879898071,3.4562087059021,-0.224177345633507
-InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.0633462816476822,0.0,7.56715869903564,2.35314273834229,0.0,-0.128749445080757,0.0,9.09138202667236,1.4930340051651,0.0,0.249525681138039,1.0,11.4861421585083,0.878778457641602,148.0,4.48785066604614,-0.158426403999329,0.0,3.0,0.0,3.17508316040039,0.0,0.0,12.1310176849365,0.0,3.21128344535828,2.73541784286499,3.64859914779663,0.117851130664349,1.0,0.0,21.7027339935303,0.0,0.0,0.0,0.0,0.0,0.260110020637512,0.0,8.02469158172607,0.0,0.142258897423744,0.0,0.666666686534882,4.30221223831177,1.09913980960846,0.182282716035843,2.92363142967224,0.0,0.0,0.0,0.24728998541832,0.0,0.0,52.0,0.0,1.0,0.0,0.0,0.0,19.9827632904053,0.0,0.0,0.0,12.5750589370728,3.06601619720459,0.0,12.5191698074341,0.25,10.6857433319092,0.0,0.0,0.0,1.42416501045227,0.0,7.0704460144043,0.0,6.5189266204834,1.0,5.40114450454712,0.294627815485001,5.24915361404419,32.7812728881836,3.0,4.1686577796936,0.20412415266037,0.0,32.8194770812988,0.0,0.400000005960464,2.86160159111023,0.0,454.0,0.466312855482101,48.8626899719238,0.0,2.0,1588.0,0.262188702821732,0.0,1818.70434570312,0.0,0.0,0.457630306482315,2156.92553710938,0.0,0.845214009284973,62.8465538024902,0.0,0.669432938098907,0.705784499645233,2943.72680664062,60.2984199523926,0.0,0.0,2434.080078125,0.0,3462.85815429688,0.0,0.0,0.0,3465.81958007812,5.75488758087158,0.0,0.0,4.0,0.928317785263062,0.0,0.0,0.0,0.0,3.0,4.66380786895752,0.0,0.0,0.0,6.38911533355713,0.0,2.43803572654724,0.0,0.0,0.0,2.0,0.333333343267441,4.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,16.1888523101807,105.669998168945,0.0,0.0,9.27935314178467,0.0,0.0,0.0,0.0,1.63951623439789,8.01687812805176,2.0,0.0,0.106216385960579,0.0,5.83583927154541,6.0,1.05591678619385,0.0,5.0,0.414033830165863,3.40282011032104,-0.484693378210068
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.0,1.08925569057465,0.218873172998428,0.0,-0.00744068343192339,0.0,1.20710682868958,0.0,0.0,-0.0075646466575563,0.0,0.804737865924835,0.0,34.0,1.65096366405487,-0.00805394724011421,0.0,0.0,0.0,0.27824130654335,0.0,0.0,2.38110160827637,0.0,0.297906488180161,0.0,0.158441662788391,0.0,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83950614929199,0.0,0.0,0.0,0.666666686534882,3.55555558204651,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,7.27602100372314,0.0,0.0,0.0,4.21874380111694,0.5,0.0,3.20102000236511,0.0,2.12665247917175,0.0,0.0,0.0,0.16666667163372,0.0,1.37965285778046,0.0,0.0,0.0,0.537457466125488,0.0,0.0,10.9089260101318,0.0,0.0,0.0,0.0,9.27311706542969,0.0,0.400000005960464,0.0,0.0,63.0,0.0,10.7710237503052,0.0,0.0,96.0,0.0,0.0,325.473388671875,0.0,0.0,0.0,321.606689453125,0.0,0.785702764987946,10.660737991333,0.0,0.0,0.0,337.726470947266,8.494553565979,0.0,0.0,289.029998779297,0.0,301.876861572266,0.0,0.0,0.0,191.92448425293,4.16992521286011,0.0,0.0,2.0,0.200000002980232,0.0,0.0,0.0,0.0,2.0,2.80396580696106,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.75527381896973,34.1399993896484,0.0,0.0,3.05344557762146,0.0,0.0,0.0,0.0,0.12855489552021,1.71437311172485,0.0,0.0,0.0,0.0,1.0364955663681,2.0,0.0521444082260132,0.0,2.0,0.0152145158499479,0.583597242832184,-0.00174343504477292
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,0.0,3.48826050758362,1.01965808868408,0.0,-0.122935317456722,0.0,5.19171476364136,0.462954044342041,0.0,-0.00238782679662108,0.0,7.23896408081055,0.136512726545334,64.0,0.0,0.0232048593461514,0.0,1.0,5.0,2.32791471481323,0.0,0.0,0.0,0.0,3.11297369003296,0.0,3.9619312286377,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.02216053009033,0.0,0.0,0.0,0.5,1.77514791488647,0.0,0.015625,0.0,0.0,0.0,0.0,0.0949643030762672,0.0,0.0,23.0,0.0,0.0,0.0,0.0,0.0,10.1712083816528,0.0,0.0,0.0,6.00210618972778,1.09833323955536,0.0,5.36768674850464,0.0,5.13947534561157,0.0,0.0,0.0,0.601579308509827,0.0,3.43868207931519,0.0,9.12546539306641,0.0,1.98532402515411,0.0,0.0,52.3382377624512,0.0,1.01792728900909,0.0,0.0,23.4228706359863,0.0,0.333333343267441,0.34362655878067,0.0,117.0,0.0,39.1815567016602,0.0,0.0,220.0,0.0,0.0,1081.01147460938,6.0,0.0,0.0370370373129845,1252.58203125,0.0,0.70567911863327,79.8965454101562,0.0,0.0,0.211374327540398,1754.67395019531,66.7092361450195,0.0,0.0,100.059997558594,0.0,1777.88549804688,0.0,0.0,0.0,1010.91735839844,4.70043992996216,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.78549027442932,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0777149200439,9.22999954223633,0.0,0.0,4.947105884552,0.0,0.0,0.0,0.0,0.759714424610138,3.99298191070557,0.0,0.0,0.0,0.0,3.61572241783142,0.0,0.315867394208908,0.0,0.0,0.379292339086533,2.03931617736816,-0.0824853256344795
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.0,0.0,2.914057970047,1.75757551193237,0.0,0.415919959545135,0.0,2.76260256767273,1.14420306682587,0.0,-0.225339785218239,0.0,3.4160749912262,0.567844867706299,86.0,3.18856120109558,-0.120746485888958,0.0,3.0,0.0,4.32536792755127,0.0,0.0,5.5027928352356,0.0,2.17406964302063,0.0,2.11522603034973,0.0,0.0,1.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.6875,0.0,0.0,0.0,1.0,9.5625,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,15.5960121154785,0.0,0.0,0.0,9.36352062225342,1.79280209541321,0.0,7.96694564819336,0.176776692271233,5.81284093856812,0.0,0.0,0.0,0.0,0.0,2.77195644378662,0.0,0.5,0.0,2.52378296852112,0.0,0.0,288.296844482422,0.0,1.60339784622192,0.0,0.0,63.6533355712891,0.0,0.5,0.732962906360626,0.0,287.0,0.0,85.2536849975586,0.0,0.0,910.0,0.0,0.0,1392.84375,0.0,0.0,0.0,1414.1875,0.0,0.934746921062469,203.039840698242,0.0,1.5,0.0,1564.35595703125,100.779823303223,0.0,0.0,776.109985351562,0.0,1445.25231933594,0.0,0.0,0.0,1380.51721191406,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,20.0626068115234,54.5699996948242,6.0,0.0,11.9793787002563,0.0,0.0,0.0,0.0,1.88350570201874,9.83447360992432,0.0,0.0,0.0186432246118784,0.0,8.80783653259277,6.0,0.775110244750977,0.0,6.0,0.0,2.1695032119751,-0.584031879901886
-InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.0,0.0,0.777317047119141,0.849077880382538,0.0,0.023172764107585,0.0,1.12671315670013,0.241588354110718,0.0,0.104608587920666,0.0,0.93434089422226,0.107628911733627,44.0,0.200000002980232,-0.140871405601501,0.0,0.0,0.0,0.6739701628685,0.0,0.0,1.70914804935455,0.0,0.957695484161377,0.0,0.576429069042206,0.0,1.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.144337564706802,0.0,0.75,2.65088748931885,0.0,0.216506347060204,0.0,1.0,0.0,0.0,0.104443646967411,0.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,7.39734125137329,0.0,0.0,0.0,4.8256983757019,0.492799282073975,0.0,3.92647814750671,0.0,2.76934242248535,0.0,0.0,0.0,0.0,0.0,2.0799458026886,0.0,0.5,0.0,1.27880835533142,0.0,0.0,17.9821853637695,0.0,0.587764322757721,0.0,0.0,14.6963911056519,0.0,0.428571432828903,0.343443363904953,0.0,106.0,0.0,19.4749088287354,0.0,0.0,132.0,0.117851130664349,0.0,588.935607910156,0.0,0.0,0.201184466481209,638.714233398438,0.0,0.640210807323456,13.02907371521,0.0,0.0,0.142258897423744,774.402770996094,8.66661834716797,0.0,0.0,351.049987792969,0.0,452.337249755859,0.0,0.0,0.0,295.539489746094,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,6.55832958221436,85.75,0.0,0.0,4.16476058959961,0.0,1.65096366405487,0.0,2.0,0.380900830030441,3.29282760620117,0.0,0.0,0.0,0.0,2.46558475494385,2.0,0.235454559326172,1.0,1.0,0.0,1.81204295158386,-0.169594138860703
-InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,0.154462784528732,0.0,6.45369958877563,5.09541463851929,0.0,-0.05238301679492,0.0,10.4766407012939,3.68565773963928,0.0,0.00141182879451662,0.0,14.9557294845581,2.63753008842468,126.0,10.5026302337646,0.0124663915485144,0.0,0.0,0.0,4.98863506317139,0.0,0.0,19.4902648925781,0.0,8.20141792297363,6.72457647323608,11.168438911438,0.0,1.0,0.0,14.5833330154419,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.74687719345093,0.0,0.0721687823534012,0.0,1.0,1.92627823352814,0.100000001490116,0.327493518590927,0.0,0.0,0.0,0.0,0.701946496963501,0.0,0.0,44.0,0.0,1.0,0.0,0.0,0.0,14.8280630111694,0.0,0.0,0.0,9.9491605758667,2.39445400238037,0.0,10.0593738555908,0.235702261328697,9.40202808380127,0.0,0.0,0.0,1.08504247665405,0.0,7.73521757125854,0.0,5.02609777450562,1.0,6.53445720672607,0.23848395049572,5.28213405609131,22.5489387512207,3.0,4.87597322463989,0.0,0.0,24.6641845703125,0.0,0.5,3.67226314544678,0.0,349.0,0.0,40.328369140625,0.0,2.0,802.0,0.0833333358168602,0.0,1894.33947753906,0.0,0.0,0.428855359554291,2376.10424804688,0.0,0.891867101192474,45.9925537109375,0.0,0.0,0.974374115467072,3779.72119140625,35.328369140625,0.0,0.0,2284.02001953125,0.0,3986.35327148438,0.0,0.0,0.0,3019.96655273438,5.39231729507446,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,4.76332139968872,0.0,0.0,0.0,3.49827003479004,0.0,1.78885436058044,0.0,0.0,0.0,2.0,0.25,2.0,0.0,0.0,9.0,0.0,0.0,0.0,4.0,13.3990678787231,37.2999992370605,0.0,0.0,8.85871887207031,0.0,0.0,0.0,0.0,1.92971622943878,8.57398891448975,0.0,0.0,0.20412415266037,0.0,7.78690433502197,2.0,0.201166540384293,0.0,8.0,0.758997678756714,6.41274881362915,-0.0481378734111786
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,1.47827804088593,0.423842519521713,0.0,0.000478020549053326,0.0,1.55802857875824,0.117556966841221,0.0,-0.0151079334318638,0.0,2.07593297958374,0.0138888889923692,42.0,1.65096366405487,0.0118729267269373,0.0,0.0,0.0,0.526780605316162,0.0,0.0,5.85380077362061,0.0,0.428561210632324,0.0,0.475100815296173,0.0,0.0,0.0,7.11111116409302,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0518340393900871,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,0.0,4.19837713241577,0.760079681873322,0.0,3.87279200553894,0.0,2.86036610603333,0.0,0.0,0.0,0.16666667163372,0.0,1.81676292419434,0.0,1.65096366405487,1.0,1.33160018920898,0.0,0.0,9.7199764251709,0.0,0.504473328590393,0.0,0.0,9.33237075805664,0.0,0.400000005960464,0.0680413842201233,0.0,67.0,0.0,12.664740562439,0.0,0.0,84.0,0.0,0.0,464.611755371094,3.0,0.25,0.0680413842201233,502.644897460938,0.0,0.531940639019012,10.8309259414673,0.0,0.0,0.20412415266037,632.385803222656,4.69235849380493,0.0,0.0,289.019989013672,0.0,483.969482421875,0.0,0.0,0.0,168.950820922852,4.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.14471423625946,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.38675117492676,52.0400009155273,0.0,0.0,2.81538414955139,0.0,0.0,0.0,0.0,0.323895931243896,2.11602544784546,0.0,0.0,0.0,0.0,1.30329406261444,1.0,0.0318416431546211,0.0,0.0,0.0481125228106976,0.658956468105316,-0.00993948988616467
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.0,0.25,0.0,-0.181732878088951,0.0,0.0,0.0,0.0,0.181732878088951,0.0,0.0,0.0,24.0,3.30192732810974,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,3.0,0.0,0.0,2.12132024765015,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.75,0.0,0.0,7.54893827438354,0.0,0.0,0.0,0.0,7.32836771011353,0.0,0.0,0.0,0.0,36.0,0.0,7.32836771011353,0.0,0.0,27.0,0.0,0.0,169.214233398438,0.0,0.0,0.125,169.141845703125,0.0,0.394083887338638,3.77446913719177,0.0,0.333333343267441,0.0,169.141845703125,0.0,0.0,0.0,166.020004272461,0.0,84.6071166992188,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.6449236869812,18.4599990844727,0.0,0.0,2.15470051765442,0.0,0.0,0.0,0.0,0.0,1.22474491596222,0.0,0.0,0.0,0.0,0.744016945362091,4.0,0.363465756177902,0.0,4.0,0.0,0.439826399087906,-0.181732878088951
-InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,0.0,0.0,1.99328589439392,1.02642393112183,0.0,0.00272941775619984,0.0,2.82330298423767,0.497108727693558,0.0,-0.00164225057233125,0.0,3.48612022399902,0.293966561555862,84.0,9.90748405456543,-0.00254982989281416,0.0,0.0,0.0,0.63097357749939,0.0,0.0,14.960919380188,0.0,0.765062570571899,0.0,0.775111854076385,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.25,0.0,0.0,0.0,0.833333313465118,4.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0506993904709816,0.0,0.0,22.0,0.0,1.0,0.0,0.0,0.0,12.2507123947144,0.0,0.0,0.0,8.14786720275879,1.23438096046448,0.0,7.43030643463135,0.0,5.42332935333252,0.0,0.0,0.0,0.0833333358168602,0.0,4.31927299499512,0.0,2.66940569877625,2.0,3.48821902275085,0.0,0.0,19.6365013122559,0.0,2.15834188461304,0.0,0.0,19.2462482452393,0.0,0.454545468091965,1.5127124786377,0.0,294.0,0.0,26.5476837158203,0.0,0.0,578.0,0.0,0.0,958.198059082031,4.0,0.0,0.16666667163372,1084.14855957031,0.0,0.879303455352783,23.8280334472656,0.0,0.0,0.23848395049572,1422.65295410156,19.4121551513672,0.0,0.0,628.030029296875,0.0,1320.46655273438,0.0,0.0,0.0,1015.91485595703,5.08746290206909,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.29867160320282,1.0,0.0,0.0,1.19921183586121,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,9.39119338989258,32.5900001525879,0.0,0.0,5.2525372505188,0.0,0.0,0.0,0.0,0.404196351766586,3.71278405189514,1.0,0.0,0.0,0.0,2.33576250076294,1.0,0.194471120834351,1.0,0.0,0.0277777779847383,1.55758905410767,-0.0950567200779915
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,1.08925569057465,0.393913358449936,0.0,0.0263822972774506,0.0,1.33925569057465,0.116314873099327,0.0,-0.0200254693627357,1.0,1.37377345561981,0.050590954720974,44.0,6.08364343643188,-0.00309283542446792,0.0,0.0,0.0,0.350230097770691,0.0,0.0,3.04182171821594,0.0,0.326507300138474,0.0,0.262808501720428,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,2.28571438789368,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0143443830311298,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,7.39734125137329,0.0,0.0,0.0,4.8425350189209,0.402368932962418,0.0,3.78362226486206,0.0,3.09851837158203,0.0,0.0,0.0,0.117851130664349,0.0,2.03653573989868,0.0,0.0,0.0,1.41711032390594,0.0,0.0,11.4944448471069,0.0,0.569035589694977,0.0,0.0,11.2458248138428,0.0,0.5,0.319035589694977,0.0,90.0,0.0,13.218207359314,0.0,0.0,121.0,0.0,0.0,439.830200195312,1.0,0.0,0.102062076330185,473.59814453125,0.0,0.861083626747131,12.3289251327515,0.0,0.0,0.0589255653321743,565.819396972656,8.16273975372314,0.0,0.0,234.029998779297,0.0,463.092803955078,0.0,0.0,0.0,245.802047729492,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.34123075008392,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,5.6894268989563,32.6699981689453,0.0,0.0,2.9640781879425,0.0,0.0,0.0,0.0,0.174535602331161,1.94080567359924,0.0,1.0,0.0,0.0,1.25233697891235,0.0,0.0515683069825172,1.0,0.0,0.0333333350718021,0.690872430801392,-0.0287696048617363
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.0,1.0,2.72668361663818,0.524005591869354,0.0,-0.0456277653574944,0.0,3.53570580482483,0.238036543130875,1.0,0.116700418293476,1.0,3.72042369842529,0.114852920174599,86.0,2.10257887840271,0.053083460777998,0.0,0.0,0.0,0.511464953422546,0.0,0.0,5.89347696304321,0.0,0.549318671226501,0.0,0.385653704404831,0.0,1.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0,0.069376029074192,0.0,1.0,3.48444437980652,0.946721136569977,0.0809129029512405,0.907166600227356,0.0,0.0,0.0,0.0591005310416222,0.0,0.0,20.0,0.0,1.0,0.0,0.0,0.16666667163372,12.4138488769531,0.0,0.0,0.0,8.05855083465576,1.39516818523407,0.0,7.57446479797363,0.0,5.75431346893311,0.0,0.0,0.0,0.284517794847488,0.0,4.50595331192017,0.0,1.55034387111664,0.0,2.8917977809906,0.0,0.0,22.3122978210449,0.0,1.75651609897614,0.0,0.0,21.7924003601074,0.0,0.5,1.01843369007111,0.0,280.0,0.0,31.5041694641113,0.0,0.0,580.0,0.214076176285744,0.0,708.919311523438,2.0,0.0,0.411866188049316,812.459045410156,0.0,0.615985691547394,26.0607109069824,0.0,0.0,0.523541152477264,1088.00964355469,20.3727874755859,0.0,0.0,304.089996337891,0.0,810.793273925781,0.0,0.0,0.0,655.753112792969,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,8.30821895599365,124.220001220703,0.0,0.0,4.42289352416992,0.0,0.333333343267441,0.0,0.0,0.340259999036789,3.04593586921692,3.0,1.33748066425323,0.0,0.0,1.85359787940979,1.0,0.577361583709717,2.0,1.0,0.0216940492391586,1.13159239292145,-0.307927548885345
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.220454081892967,0.0,2.75547456741333,2.27683997154236,0.0,0.241666406393051,0.0,3.98138046264648,0.804984450340271,0.0,-0.274789959192276,3.0,4.25974035263062,0.0,68.0,4.94815444946289,0.111579388380051,0.0,0.0,0.0,5.20491981506348,0.0,0.0,0.0,0.0,6.78556060791016,0.0,7.15731143951416,0.670820415019989,0.0,1.0,6.50887584686279,0.0,0.0,0.0,0.0,0.0,0.899999976158142,0.0,1.83673465251923,0.0,0.0,0.0,1.0,0.87791496515274,0.0,1.13841998577118,0.0,0.0,0.0,0.0,3.33132171630859,0.0,0.0,18.0,0.0,0.0,0.0,0.0,1.5,7.47469139099121,0.0,0.0,0.0,5.31551504135132,1.02923774719238,0.0,5.18884658813477,0.0962250456213951,3.50498390197754,0.0,0.0,0.0,0.644337594509125,0.0,2.86602544784546,0.0,0.0,0.0,1.41421353816986,0.144337564706802,0.0,23.8581314086914,0.0,0.5,0.866025388240814,0.0,25.9042739868164,0.0,0.5,0.0,0.0,86.0,0.433012694120407,28.8933944702148,0.0,0.0,139.0,0.0,0.0,640.454650878906,0.0,0.0,0.70710676908493,812.268615722656,0.0,0.756511092185974,30.0129337310791,0.0,0.0,2.00969266891479,825.699401855469,12.0,0.0,0.0,515.049987792969,0.0,937.596557617188,0.0,0.0,0.0,512.161071777344,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.15066719055176,50.9300003051758,0.0,0.0,6.84053421020508,0.0,0.0,0.0,0.0,2.00590062141418,7.56757068634033,0.0,0.0,0.146969377994537,0.0,7.19453144073486,6.0,0.229506134986877,0.0,3.0,1.16590058803558,5.42447853088379,-0.193208903074265
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.0,1.0,2.53411293029785,0.914164245128632,0.0,-0.0529475137591362,0.0,3.46912670135498,0.570729970932007,1.0,0.153337508440018,0.0,3.8432080745697,0.303587049245834,86.0,1.0,-0.142097905278206,0.0,0.0,0.0,0.790458083152771,0.0,0.0,3.71151256561279,0.0,1.01033639907837,0.0,0.884591519832611,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0952579379081726,0.0,1.0,3.48444437980652,0.512992799282074,0.0902296081185341,0.75394743680954,0.0,0.0,0.0,0.106034249067307,0.0,0.0,20.0,0.0,1.0,0.0,0.0,0.0,12.4138488769531,0.0,0.0,0.0,8.05855083465576,1.44570577144623,0.0,7.64593553543091,0.0,5.50974941253662,0.0,0.0,0.0,0.25,0.0,4.50890254974365,0.0,3.38654565811157,0.0,2.92683410644531,0.0,0.0,27.6655807495117,0.0,2.2708842754364,0.0,0.0,24.6336917877197,0.0,0.5,1.42817711830139,0.0,270.0,0.0,38.0750465393066,0.0,0.0,564.0,0.235702261328697,0.0,957.189086914062,2.0,0.0,0.287457466125488,1110.88330078125,0.0,0.971990525722504,30.351749420166,0.0,0.0,0.464041620492935,1506.63659667969,31.4964447021484,0.0,0.0,353.089996337891,0.0,1155.16088867188,0.0,0.0,0.0,1085.38171386719,5.08746290206909,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.267261236906052,0.0,0.0,0.0,1.34123075008392,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,9.34025859832764,145.570007324219,0.0,0.0,5.20046615600586,0.0,1.65096366405487,0.0,1.0,0.508303105831146,3.89977025985718,3.0,0.504717230796814,0.0,0.0,2.48601484298706,1.0,0.401251345872879,2.0,0.0,0.0410589650273323,1.76368987560272,-0.198841705918312
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.0,0.0,1.9326856136322,0.984897911548615,0.0,0.101118817925453,0.0,2.90577626228333,0.393091142177582,0.0,-0.101462237536907,0.0,3.3189857006073,0.202849388122559,90.0,15.8097629547119,0.0606726258993149,0.0,1.0,0.0,0.562836349010468,0.0,0.0,12.5101585388184,0.0,0.646886765956879,0.0,0.592703223228455,0.0,2.0,0.0,15.3900003433228,0.0,0.0,1.0,0.0,0.0,0.0,0.0,8.32320022583008,0.0,0.0,0.0,1.0,5.11999988555908,0.0,0.0598527938127518,0.5,0.0,0.0,0.0,0.0484449155628681,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,13.5017890930176,0.0,0.0,0.0,9.2708568572998,0.811611413955688,0.0,7.69137239456177,0.0,6.15531015396118,0.0,0.0,0.0,0.19245009124279,0.0,4.77952146530151,0.0,2.19251728057861,2.0,3.41786193847656,0.0,0.0,20.9089260101318,0.0,1.73710739612579,0.0,0.0,21.1624603271484,0.0,0.5,1.12476408481598,0.0,380.0,0.0,27.1031150817871,0.0,0.0,850.0,0.0,0.0,1051.7412109375,3.0,0.0,0.185395404696465,1156.28894042969,0.0,0.827004849910736,26.4911079406738,0.0,0.0,0.203614637255669,1424.09289550781,22.2656688690186,0.0,0.0,883.030029296875,0.0,1304.24255371094,0.0,0.0,0.0,973.392944335938,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4518070220947,52.3199996948242,0.0,0.0,6.0038890838623,0.0,0.0,0.0,0.0,0.293393820524216,3.99876475334167,1.0,0.0,0.0,0.0,2.60123014450073,1.0,0.295175641775131,0.0,1.0,0.0360843911767006,1.63279724121094,-0.192517504096031
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,1.0,1.48758697509766,0.431488394737244,0.0,-0.0506919026374817,0.0,2.22699189186096,0.127702206373215,0.0,-0.027259599417448,0.0,2.58764219284058,0.0480379872024059,50.0,3.96540641784668,0.091019794344902,0.0,1.0,0.0,0.347062289714813,0.0,0.0,4.29827976226807,0.0,0.409329682588577,0.0,0.345112711191177,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13265323638916,0.0,0.0,0.0,0.666666686534882,2.21453285217285,0.5,0.0277777779847383,0.5,0.0,0.0,0.0,0.0237628296017647,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,8.26758480072021,0.0,0.0,0.0,5.25321865081787,0.636082768440247,0.0,4.36065673828125,0.0,3.34855341911316,0.0,0.0,0.0,0.20412415266037,0.0,2.62088251113892,0.0,1.0,0.0,1.79927670955658,0.0,0.0,13.6833953857422,0.0,0.702221035957336,0.0,0.0,12.9373016357422,0.0,0.400000005960464,0.34432190656662,0.0,89.0,0.0,16.4352073669434,0.0,0.0,150.0,0.0,0.0,433.404205322266,2.0,0.0,0.0833333358168602,477.553131103516,0.0,0.82075822353363,16.8783874511719,0.0,0.0,0.107038088142872,597.202575683594,14.5417680740356,0.0,0.0,214.039993286133,0.0,534.106994628906,0.0,0.0,0.0,316.810821533203,4.45943164825439,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.01626551151276,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.98135948181152,43.3699989318848,0.0,0.0,3.02847790718079,0.0,0.0,0.0,0.0,0.160743087530136,1.92895865440369,0.0,0.0,0.0,0.0,1.28186655044556,0.0,0.21725906431675,0.0,0.0,0.0259728021919727,0.780607521533966,-0.0755610838532448
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,0.0,1.49750399589539,0.409326761960983,0.0,0.0221574641764164,0.0,1.6887115240097,0.162500277161598,0.0,-0.023359015583992,1.0,1.85322630405426,0.048956498503685,50.0,3.30192732810974,-0.023189190775156,0.0,0.0,0.0,0.422969400882721,0.0,0.0,5.65685415267944,0.0,0.37721773982048,0.0,0.314856290817261,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13265323638916,0.0,0.0,0.0,0.75,2.5,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0229216124862432,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,8.26758480072021,0.0,0.0,0.0,5.23638200759888,0.6910440325737,0.0,4.40548419952393,0.0,3.509202003479,0.0,0.0,0.0,0.117851130664349,0.0,2.18823194503784,0.0,0.333333343267441,0.0,1.62847018241882,0.0,0.0,13.9964895248413,0.0,0.959815144538879,0.0,0.0,12.8276100158691,0.0,0.428571432828903,0.396574229001999,0.0,113.0,0.0,16.3817768096924,0.0,0.0,160.0,0.0,0.0,452.202880859375,2.0,0.0,0.0833333358168602,495.525665283203,0.0,0.816325902938843,15.4924955368042,0.0,0.0,0.131445854902267,615.223083496094,9.74452495574951,0.0,0.0,214.039993286133,0.0,517.897277832031,0.0,0.0,0.0,277.186370849609,4.45943164825439,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.15470051765442,1.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.99004125595093,32.6699981689453,0.0,0.0,3.06374406814575,0.0,0.0,0.0,0.0,0.237529680132866,2.08167314529419,0.0,1.0,0.0,0.0,1.32276964187622,0.0,0.115254864096642,1.0,0.0,0.0333333350718021,0.703969180583954,-0.0475583486258984
-InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,0.0402007550001144,0.0,13.3479280471802,4.94587659835815,0.0,0.0164154507219791,0.0,19.8298664093018,3.09932851791382,0.0,-0.176460549235344,0.0,29.8652935028076,2.0746283531189,314.0,14.0841579437256,-0.164927661418915,0.0,0.0,0.0,4.51727199554443,4.0,0.0,38.9521408081055,0.0,5.56634616851807,0.0,6.85058641433716,0.0,2.0,0.0,45.5253982543945,0.0,0.0,2.0,0.0,0.0,0.0,0.0,17.40234375,0.0,0.0,0.0,0.928571403026581,10.3834991455078,8.25507259368896,0.133306607604027,0.0,0.0,0.0,0.0,0.261664479970932,0.0,0.0,104.0,0.0,4.0,0.0,0.0,0.0,41.1202278137207,0.0,0.0,0.0,25.9287281036377,8.41408634185791,0.0,27.8768310546875,1.15470051765442,20.5421104431152,0.0,0.0,0.0,2.30637145042419,0.0,17.1729431152344,0.0,22.3068714141846,6.0,14.6905727386475,0.524377405643463,0.0,93.5135040283203,0.0,10.4820117950439,0.0,0.0,100.737205505371,0.0,0.481481492519379,8.99185466766357,0.0,2568.0,0.0,126.62434387207,0.0,0.0,16298.0,0.0,0.0,4985.09033203125,12.0,0.0476190485060215,0.368499606847763,5991.9560546875,0.0,0.928615927696228,136.310974121094,0.868474066257477,0.0,0.840221405029297,9014.8896484375,149.746063232422,0.0,0.0,4145.240234375,0.0,9727.431640625,0.0,0.0,0.0,9141.396484375,6.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.0,6.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,29.471809387207,385.959991455078,0.0,0.0,18.3541851043701,0.0,1.29482793807983,0.0,2.0,2.72568845748901,14.9883308410645,0.0,0.0,0.129261121153831,0.0,10.0272760391235,0.0,1.23233139514923,2.0,0.0,0.50225442647934,6.92884492874146,-0.46342945098877
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,0.0112932361662388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.847728729248,0.0,0.0,0.0,0.0,5.00215578079224,0.0,0.5,0.0,0.0,9.0,0.0,7.58691644668579,0.0,0.0,9.0,0.0,0.0,154.223831176758,0.0,0.5,0.0,128.027679443359,0.0,0.850706696510315,0.0,0.0,0.0,0.0,97.3420104980469,0.0,0.0,0.0,37.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.91899108886719,88.6699981689453,0.0,0.0,1.20949554443359,0.0,0.0,0.0,0.0,0.193649172782898,0.867046117782593,0.0,0.0,0.0,0.0,0.0,0.0,0.0638763979077339,0.0,0.0,0.0,0.0,-0.043231438845396
-InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,0.04542126506567,0.0,11.4404754638672,6.48230361938477,0.0,0.185972929000854,0.0,20.5324516296387,4.60460233688354,0.0,0.133059337735176,2.0,33.6445198059082,3.04523873329163,256.0,7.6308388710022,-0.373438566923141,0.0,1.0,0.0,5.40085411071777,0.0,0.0,28.9527835845947,0.0,8.13368034362793,3.72748470306396,11.3020391464233,0.0,0.0,0.0,31.5918369293213,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.3126106262207,0.0,0.150193259119987,4.0,1.0,4.74542760848999,1.11716175079346,0.379350036382675,1.20855021476746,0.0,0.0,0.0,0.698858499526978,0.0,0.0,92.0,0.0,2.0,0.0,0.0,0.522757947444916,30.5846939086914,0.0,0.0,0.0,20.3685703277588,4.4553074836731,0.0,20.5013065338135,0.201184466481209,18.2210941314697,0.0,0.0,0.0,1.82215714454651,0.0,16.7177753448486,0.0,21.7924346923828,5.0,14.5919456481934,0.218842089176178,6.97863531112671,91.9303741455078,2.0,11.1564846038818,0.0,0.0,58.8056373596191,0.0,0.5,8.49704551696777,0.0,1223.0,0.0,100.655982971191,0.0,2.0,5950.0,0.255344122648239,0.0,3885.44921875,3.0,0.0,0.824619114398956,4889.06689453125,0.0,0.799515843391418,121.302955627441,0.0,0.0,1.92423570156097,7785.2255859375,128.101608276367,0.0,0.0,5590.10986328125,0.0,8649.98828125,0.0,0.0,0.0,8510.697265625,6.42626476287842,0.0,0.0,5.0,1.52091085910797,0.0,0.0,0.0,0.0,2.0,6.61270570755005,0.0,0.0,0.0,11.9409484863281,0.0,2.26899552345276,0.0,0.0,0.0,7.0,0.5,3.0,6.0,1.0,6.0,0.0,0.0,0.0,5.0,26.8111610412598,,1.0,0.0,16.4820861816406,0.0,0.125,0.0,1.0,2.64480781555176,14.5164222717285,4.0,1.01408660411835,0.0499225407838821,0.0,10.773530960083,7.0,0.999346673488617,1.0,4.0,0.67340749502182,8.57826042175293,-0.656767308712006
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.0,1.0,1.93999695777893,0.649422585964203,0.0,-0.0745581761002541,0.0,2.45438528060913,0.391107171773911,1.0,0.140568628907204,0.0,2.66758871078491,0.201531767845154,66.0,2.14426136016846,-0.0615615732967854,0.0,0.0,0.0,0.440346926450729,0.0,0.0,5.8319354057312,0.0,0.597615480422974,0.0,0.494655221700668,0.0,0.0,0.0,9.55102062225342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.02216053009033,0.0,0.125307783484459,0.0,0.75,2.08333325386047,0.5,0.0778684094548225,0.666666686534882,1.0,0.0,0.0,0.0824442580342293,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,9.25914859771729,0.0,0.0,0.0,6.2708568572998,0.833333313465118,0.0,5.62176561355591,0.0,4.52305269241333,0.0,0.0,0.0,0.25,0.0,3.51516914367676,0.0,1.65096366405487,0.0,2.05578207969666,0.0,0.0,22.1711368560791,0.0,1.59731233119965,0.0,0.0,19.6092414855957,0.0,0.428571432828903,0.848921060562134,0.0,152.0,0.0,26.2702007293701,0.0,0.0,250.0,0.262188702821732,0.0,692.462463378906,2.0,0.0,0.219416096806526,791.564575195312,0.0,0.906242251396179,19.2670211791992,0.0,0.0,0.389442652463913,1050.73413085938,19.3852005004883,0.0,0.0,328.059997558594,0.0,698.206665039062,0.0,0.0,0.0,632.132629394531,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,7.15331792831421,100.089996337891,0.0,0.0,4.34238147735596,0.0,0.0,0.0,1.0,0.213447719812393,2.9873628616333,1.0,0.200000002980232,0.0,0.0,2.04299592971802,1.0,0.292477875947952,0.0,2.0,0.0239986199885607,1.43887102603912,-0.1414924710989
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0,0.0,1.35015892982483,0.151495426893234,0.0,0.187467262148857,,2.03815960884094,0.0234473999589682,0.0,-0.225979670882225,1.0,1.85018289089203,0.00263523147441447,42.0,0.0,0.0636641085147858,,0.0,0.0,0.259228616952896,0.0,0.0,1.41421353816986,0.0,0.261830419301987,0.0,0.138123199343681,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,0.0,0.0,0.0,,2.72222232818604,0.0,0.0353553406894207,0.0,0.666666686534882,1.4693877696991,0.696238338947296,0.0460565350949764,0.0,0.0,0.0,,0.0264359842985868,0.0,,9.0,0.0,1.0,0.0,,0.0,6.85337114334106,0.0,,,4.23638200759888,0.6910440325737,0.0,3.72218799591064,0.0,2.80838751792908,0.0,,,0.117851130664349,,2.24152088165283,,0.5,0.0,1.13403356075287,0.0,0.0,12.4033708572388,0.0,0.300349175930023,0.0,0.0,11.2423791885376,,0.400000005960464,0.0680413842201233,0.0,66.0,0.0,15.5706853866577,0.0,0.0,85.0,0.0962250456213951,,277.480987548828,0.0,0.0,0.260491460561752,309.458099365234,,0.525672793388367,12.2935647964478,0.0,0.0,0.300349175930023,400.168212890625,7.98796224594116,0.0,,72.0599975585938,0.0,231.914138793945,0.0,0.0,0.0,91.9251861572266,4.16992521286011,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.31245756149292,82.3300018310547,,0.0,2.15090656280518,0.0,0.333333343267441,,0.0,0.182246178388596,1.44990408420563,1.0,1.41421353816986,0.0,0.0,0.835255920886993,1.0,0.343413174152374,2.0,1.0,0.0129099441692233,0.468852669000626,-0.219208955764771
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,0.0,0.492799282073975,0.882076680660248,0.0,0.0289620198309422,0.0,0.594861328601837,0.591235756874084,0.0,-0.0211227033287287,1.0,0.492799282073975,0.39509528875351,42.0,10.324803352356,-0.00434265425428748,,0.0,0.0,0.182246178388596,0.0,0.0,0.0,0.0,0.207735031843185,0.0,0.182246178388596,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,,4.76033067703247,0.0,0.0,0.0,0.5,3.11111116409302,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,12.0,0.0,0.0,0.0,,0.0,7.23420429229736,0.0,,0.0,4.93185186386108,0.20412415266037,0.0,3.61939096450806,0.0,2.80209517478943,0.0,,,0.0,0.0,1.94894134998322,,0.0,0.0,1.35517168045044,0.0,0.0,11.4944448471069,0.0,0.942031562328339,0.0,0.0,11.2458248138428,,0.333333343267441,0.654647946357727,0.0,92.0,0.0,12.218207359314,0.0,0.0,121.0,0.0,,463.296020507812,0.0,0.0,0.0,481.966888427734,,0.399571418762207,13.3289251327515,0.0,0.0,0.0,527.062805175781,9.16273975372314,0.0,0.0,486.029998779297,0.0,549.447387695312,0.0,0.0,0.0,335.505828857422,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,6.25242280960083,32.6699981689453,,0.0,4.01502990722656,0.0,0.0,,0.0,0.100000001490116,2.80307960510254,0.0,1.0,0.0,0.0,1.94792556762695,2.0,0.0583857260644436,1.0,7.0,0.0,1.31241810321808,-0.0322740711271763
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,1.06066012382507,0.0,0.0,-0.161664739251137,0.0,0.353553384542465,0.0,0.0,0.112854935228825,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0572702661156654,0.0,0.0,0.0,0.0,0.00721537554636598,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.5,5.33333349227905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,0.0,2.56066012382507,1.56066012382507,0.0,2.91421365737915,0.353553384542465,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0081768035889,0.0,0.0,0.0,0.0,7.32714033126831,0.0,0.333333343267441,0.0,0.0,24.0,0.0,13.83327293396,0.0,1.0,28.0,0.0,0.0,50.2172050476074,0.0,0.0,0.0,48.1998252868652,0.0,0.503897547721863,7.50613260269165,0.0,0.0,0.0,53.7982864379883,0.0,0.0,0.0,19.0400009155273,0.0,18.4236164093018,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.71896457672119,0.0,0.0,0.0,1.1877613067627,0.0,0.0,0.0,0.0,0.178520336747169,0.748808205127716,0.0,0.0,0.0190900880843401,0.0,0.151522874832153,2.0,0.407212108373642,0.0,1.0,0.0,0.0,-0.154796242713928
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,0.0,2.27757239341736,1.17620265483856,0.0,0.00921253487467766,0.0,3.03219175338745,0.594694674015045,0.0,-0.00545046851038933,0.0,3.80089616775513,0.31417578458786,92.0,10.7442169189453,-0.0432386286556721,0.0,2.0,0.0,0.752023577690125,0.0,0.0,15.9827899932861,0.0,0.850901424884796,0.0,0.858596801757812,0.0,2.0,0.0,15.3900003433228,0.0,0.0,1.0,0.0,0.0,0.0,0.0,7.69526624679565,0.0,0.0,0.0,0.833333313465118,4.5,0.0,0.0518340393900871,0.0,0.0,0.0,0.0,0.0656057596206665,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,13.6649255752563,0.0,0.0,0.0,9.223876953125,1.03025674819946,0.0,7.71898174285889,0.0,6.43131732940674,0.0,0.0,0.0,0.0833333358168602,0.0,4.75330495834351,0.0,2.779865026474,2.0,3.89058780670166,0.0,0.0,20.9089260101318,0.0,2.49775695800781,0.0,0.0,21.4945526123047,0.0,0.454545468091965,1.51360106468201,0.0,339.0,0.0,27.660737991333,0.0,0.0,774.0,0.0,0.0,1146.36572265625,5.0,0.0,0.151374712586403,1287.86193847656,0.0,0.847118139266968,27.9928302764893,0.0,0.200000002980232,0.286596477031708,1671.85388183594,21.4945526123047,0.0,0.0,1027.03002929688,0.0,1610.79870605469,0.0,0.0,0.0,1227.54162597656,5.24792766571045,0.0,0.0,2.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,3.31477332115173,0.0,0.0,0.0,2.15939807891846,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0899991989136,44.4799995422363,0.0,0.0,5.98350477218628,0.0,0.0,0.0,0.0,0.402750372886658,4.10788059234619,0.0,0.0,0.0,0.0,2.82867765426636,0.0,0.316135227680206,0.0,0.0,0.0196418557316065,1.76278209686279,-0.174412310123444
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.0,0.0,3.985595703125,1.65098083019257,0.0,0.00300748273730278,0.0,6.73738718032837,0.93836784362793,0.0,-0.0419346615672112,0.0,10.8864765167236,0.546919941902161,100.0,5.15518665313721,-0.118898771703243,0.0,0.0,0.0,1.38155233860016,0.0,0.0,15.9953508377075,0.0,1.8607474565506,0.0,2.42774963378906,0.0,0.0,0.0,13.0050001144409,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.83555555343628,0.0,0.0,0.0,1.0,1.98347103595734,0.200000002980232,0.0642361119389534,0.0,0.0,0.0,0.0,0.129106134176254,0.0,0.0,35.0,0.0,0.0,0.0,0.0,0.0,12.861442565918,0.0,0.0,0.0,8.6090612411499,1.33241188526154,0.0,7.98535537719727,0.0,7.46243953704834,0.0,0.0,0.0,0.601001560688019,0.0,6.25888252258301,0.0,13.8563365936279,5.0,5.26281070709229,0.0,0.0,19.9089260101318,0.0,3.4858717918396,0.0,0.0,20.8303699493408,0.0,0.5,2.42994666099548,0.0,237.0,0.0,31.660737991333,0.0,0.0,519.0,0.0,0.0,1291.48315429688,6.0,0.0,0.175925925374031,1571.24890136719,0.0,0.849451959133148,38.321475982666,0.0,0.0,0.445511013269424,2338.84375,34.3729400634766,0.0,0.0,655.030029296875,0.0,2515.92114257812,0.0,0.0,0.0,1942.91186523438,5.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.22054314613342,0.0,0.0,0.0,2.41710042953491,0.0,0.0,0.0,0.0,0.0,9.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,9.85794830322266,60.1599998474121,0.0,0.0,5.68495750427246,0.0,0.0,0.0,0.0,0.597574770450592,4.42252826690674,0.0,0.0,0.0,0.0,3.35151839256287,1.0,0.26698899269104,0.0,0.0,0.155536323785782,2.3164176940918,-0.0760945007205009
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,0.0,1.64113855361938,1.14081823825836,0.0,-0.0081827798858285,0.0,2.49206042289734,0.560696184635162,0.0,-2.13390758290188e-05,0.0,3.3854022026062,0.304798096418381,70.0,9.63434886932373,0.00299776485189795,0.0,0.0,2.0,0.779208600521088,0.0,0.0,13.6529321670532,0.0,0.995973110198975,0.0,1.15062117576599,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.67999982833862,0.0,0.0,0.0,0.75,2.75,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0907718539237976,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,9.96625518798828,0.0,0.0,0.0,6.75402021408081,0.910683631896973,0.0,6.06371450424194,0.0,4.62058019638062,0.0,0.0,0.0,0.0833333358168602,0.0,3.81836342811584,0.0,2.52506470680237,2.0,3.00894069671631,0.0,0.0,29.4255065917969,0.0,1.68282890319824,0.0,0.0,18.9034748077393,0.0,0.428571432828903,1.07964336872101,0.0,166.0,0.0,27.8069496154785,0.0,0.0,301.0,0.0,0.0,974.025573730469,4.0,0.0,0.16666667163372,1103.66284179688,0.0,0.726386487483978,25.8069496154785,0.0,0.0,0.262891709804535,1437.95703125,21.8069496154785,0.0,0.0,347.019989013672,0.0,1291.89636230469,0.0,0.0,0.0,955.37353515625,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,8.88658905029297,0.0,0.0,0.0,5.02662801742554,0.0,0.0,0.0,0.0,0.544631123542786,3.89356637001038,0.0,0.0,0.0,0.0,2.45276260375977,0.0,0.0506796278059483,0.0,0.0,0.0277777779847383,1.7166610956192,-0.0164571460336447
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,0.0,1.13807117938995,0.0,0.0,0.0476569049060345,0.0,1.30473780632019,0.0,0.0,-0.0183780789375305,1.0,0.333333343267441,0.0,30.0,0.5,-0.00692140683531761,0.0,0.0,0.0,0.51015317440033,0.0,0.0,1.0,0.0,0.55579674243927,0.0,0.0912870913743973,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.9375,0.0,0.0,0.0,1.0,2.8125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,6.56891393661499,0.0,0.0,0.0,3.71874403953552,0.5,0.0,2.8205931186676,0.0,1.99156379699707,0.0,0.0,0.0,0.16666667163372,0.0,1.23148417472839,0.0,0.0,0.0,0.0,0.0,0.0,9.13445663452148,0.0,0.0,0.0,0.0,7.83064794540405,0.0,0.5,0.0,0.0,43.0,0.0,9.38411331176758,0.0,0.0,67.0,0.0,0.0,315.930816650391,0.0,0.0,0.0,309.743591308594,0.0,0.788647055625916,8.66418361663818,0.0,0.0,0.0,333.918701171875,5.66418409347534,0.0,0.0,344.019989013672,0.0,285.646087646484,0.0,0.0,0.0,135.735977172852,4.0,0.0,0.0,3.0,0.75,0.0,0.0,0.0,0.0,1.0,2.88449907302856,0.0,0.0,0.0,1.44224953651428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.76967525482178,20.3099994659424,0.0,0.0,2.97440004348755,0.0,0.0,0.0,0.0,0.203090488910675,1.6913081407547,1.0,0.0,0.0,0.0,1.20876860618591,5.0,0.195098370313644,0.0,2.0,0.0456435456871986,0.668933987617493,-0.119906604290009
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,0.0,0.0,0.0,0.00201055174693465,0.0,0.0,0.0,0.0,-0.0898998230695724,0.0,0.0,0.0,14.0,2.38110160827637,0.0534497611224651,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,4.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.35355341434479,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,6.54893827438354,0.0,0.0,0.0,0.0,4.66418409347534,0.0,0.5,0.0,0.0,24.0,0.0,3.66418385505676,0.0,0.0,20.0,0.0,0.0,104.984329223633,0.0,0.0,0.0,89.8929061889648,0.0,0.699970722198486,2.66418385505676,0.0,0.0,0.0,63.8594093322754,1.77446901798248,0.0,0.0,44.0200004577637,0.0,35.127815246582,0.0,0.0,0.0,12.6999979019165,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58751273155212,37.2999992370605,0.0,0.0,1.16056776046753,0.0,0.0,0.0,0.0,0.0,0.477604061365128,2.0,0.0,0.0,0.0,0.164633721113205,0.0,0.203314870595932,0.0,0.0,0.0,0.0351364202797413,-0.0672179237008095
-InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,0.0,1.42949759960175,0.931074023246765,1.0,0.0434379726648331,0.0,2.47093868255615,0.457889795303345,0.0,-0.054858572781086,1.0,2.85722470283508,0.234466820955276,64.0,7.57547664642334,0.0428104661405087,0.0,0.0,0.0,0.674624979496002,0.0,0.0,6.88320255279541,0.0,0.988320231437683,0.0,0.893050968647003,0.0,0.0,0.0,9.55102062225342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.48148155212402,0.0,0.0912870913743973,0.0,0.75,2.08333325386047,0.0,0.111313574016094,0.0,0.0,0.0,0.0,0.10412809252739,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,9.09601211547852,0.0,0.0,0.0,6.41501474380493,0.469416111707687,0.0,5.1611762046814,0.0,4.49757766723633,0.0,0.0,0.0,0.136082768440247,0.0,3.75531578063965,0.0,1.0,1.0,2.58075833320618,0.0,0.0,14.8544330596924,0.0,1.39961671829224,0.0,0.0,15.5781946182251,0.0,0.428571432828903,0.870627224445343,0.0,150.0,0.0,19.7167625427246,0.0,0.0,241.0,0.117851130664349,0.0,693.5087890625,1.0,0.0,0.253436774015427,796.62646484375,0.0,0.795017421245575,17.8274803161621,0.0,0.0,0.286596477031708,1050.01794433594,16.0210056304932,0.0,0.0,469.040008544922,0.0,853.867431640625,0.0,0.0,0.0,659.459533691406,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,7.2579607963562,45.560001373291,0.0,0.0,4.41433906555176,0.0,0.200000002980232,0.0,0.0,0.26916179060936,3.18910694122314,2.0,1.0,0.0,0.0,2.39860916137695,1.0,0.138038620352745,1.0,3.0,0.0592965446412563,1.76104366779327,-0.0739396959543228
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,1.0,1.41222512722015,0.0682109594345093,0.0,0.103301033377647,0.0,1.54151904582977,0.00745355989784002,0.0,-0.145895257592201,1.0,1.48079812526703,0.0,40.0,0.0,0.080022431910038,0.0,0.0,0.0,0.265360414981842,0.0,0.0,0.0,0.0,0.147634759545326,0.0,0.0991049334406853,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.76033067703247,0.0,0.0,0.0,1.0,4.48000001907349,0.721124768257141,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.333333343267441,8.14626407623291,0.0,0.0,0.0,4.57458591461182,0.879652798175812,0.0,3.99236512184143,0.0,2.45854473114014,0.0,0.0,0.0,0.16666667163372,0.0,1.37824678421021,0.0,0.0,0.0,0.560840666294098,0.0,0.0,14.1233472824097,0.0,0.19245009124279,0.0,0.0,12.0451154708862,0.0,0.5,0.0,0.0,81.0,0.0,15.0133867263794,0.0,0.0,130.0,0.0,0.0,273.602447509766,0.0,0.0,0.0,281.453369140625,0.0,0.658083200454712,13.1006908416748,0.816496610641479,0.0,0.0,319.592895507812,11.8469696044922,0.816496610641479,0.0,106.080001831055,0.0,262.471405029297,0.0,0.0,0.0,163.687026977539,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0663857460022,102.690002441406,0.0,0.0,2.14214968681335,0.0,0.333333343267441,0.0,1.0,0.193169504404068,1.32277643680573,0.0,2.37841415405273,0.0,0.0,0.643270075321198,0.0,0.157858401536942,1.0,0.0,0.025000000372529,0.199653878808022,-0.0916610360145569
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,0.0,2.1363730430603,2.3822820186615,0.0,0.0858691334724426,0.0,3.67258810997009,1.39094066619873,0.0,-0.0481136068701744,1.0,5.36710071563721,0.935019969940186,78.0,5.41658639907837,0.00713324500247836,0.0,0.0,0.0,1.14936113357544,0.0,0.0,8.90622711181641,0.0,1.88137233257294,0.0,2.49494576454163,0.0,0.0,0.0,9.2421875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.53875231742859,0.0,0.0430331490933895,0.0,0.75,1.546875,0.0,0.219020053744316,0.0,0.0,0.0,0.0,0.315344512462616,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,9.54360580444336,0.0,0.0,0.0,6.84333658218384,0.894173979759216,0.0,6.28625202178955,0.0,5.43360376358032,0.0,0.0,0.0,0.191638320684433,0.0,4.78612565994263,0.0,2.80396580696106,0.0,4.15251350402832,0.0,0.0,15.4399518966675,0.0,2.7225456237793,0.0,0.0,17.3294811248779,0.0,0.428571432828903,1.9376163482666,0.0,166.0,0.0,25.5756320953369,0.0,0.0,272.0,0.0785674229264259,0.0,984.851196289062,0.0,0.0,0.37359693646431,1181.72888183594,0.0,0.632970452308655,23.1880264282227,0.63245552778244,0.0,0.648104131221771,1709.78369140625,16.3570995330811,0.25,0.0,974.039978027344,0.0,1499.60827636719,0.0,0.0,0.0,1006.52691650391,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.0,1.0,0.0,0.0,3.0,8.42190551757812,53.7000007629395,0.0,0.0,5.70203447341919,0.0,0.333333343267441,0.0,2.0,0.47747141122818,4.62896919250488,1.0,1.0,0.0,0.0,3.7165515422821,3.0,0.229221642017365,0.0,6.0,0.0940491408109665,3.01035833358765,-0.166599407792091
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,,0.816496610641479,0.440440118312836,,-0.00201437715440989,,0.760079681873322,0.095069095492363,,-0.0010634494246915,,1.13807117938995,0.0,36.0,3.30192732810974,-0.0180799681693316,,,,0.329329013824463,,0.0,5.65685415267944,,0.259733587503433,0.0,0.316126346588135,0.0,0.0,,6.125,0.0,,1.0,0.0,,0.0,,2.51999998092651,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0277777779847383,0.0,,,,0.0475345477461815,,,7.0,,,0.0,,0.0,5.98312759399414,0.0,,,3.78769373893738,0.577350258827209,,3.3650438785553,0.0,2.30453038215637,0.0,,,0.0,,1.4267463684082,,0.333333343267441,0.0,1.30473780632019,0.0,0.0,16.0727424621582,0.0,0.333333343267441,0.0,,10.1179227828979,,0.400000005960464,0.0,0.0,58.0,0.0,14.2358455657959,0.0,0.0,62.0,0.0,,411.37646484375,2.0,0.0,0.0833333358168602,436.046875,,0.606096148490906,11.2358455657959,0.0,0.0,0.16666667163372,513.993774414062,4.11792278289795,0.0,,140.020004272461,,341.955291748047,0.0,,,91.2741775512695,4.0,,,0.0,0.0,,,0.0,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,4.0,,0.0,0.0,,,0.0,5.0206446647644,26.0200004577637,,,2.67698907852173,0.0,0.0,,0.0,0.285207271575928,1.98798704147339,0.0,0.0,0.0,0.0,1.12198138237,0.0,0.0410009883344173,,0.0,0.0,0.588768482208252,-0.0123502882197499
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,0.0,2.9704258441925,2.30556273460388,0.0,-0.0517990402877331,0.0,5.04136896133423,1.23510336875916,0.0,0.134300261735916,1.0,7.260573387146,0.767329394817352,138.0,28.786205291748,-0.0798024237155914,0.0,1.0,0.0,1.40484130382538,0.0,0.0,29.4478054046631,0.0,1.96607422828674,0.0,2.39179992675781,0.0,0.0,0.0,22.6800003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,1.0,6.76000022888184,0.0,0.0919278040528297,0.0,0.0,0.0,0.0,0.0573041327297688,0.0,0.0,41.0,0.0,0.0,0.0,0.0,0.0,19.7693748474121,0.0,0.0,0.0,13.6858720779419,1.35956633090973,0.0,11.5511894226074,0.0,9.24487113952637,0.0,0.0,0.0,0.224513411521912,0.0,7.76180648803711,0.0,6.53404712677002,5.0,6.39319515228271,0.0,0.0,29.1344566345215,0.0,4.03773736953735,0.0,0.0,31.1627388000488,0.0,0.5,3.02909231185913,0.0,644.0,0.0,40.1624603271484,0.0,0.0,2141.0,0.0,0.0,2078.65356445312,4.0,0.0,0.287457466125488,2396.72265625,0.0,0.958120465278625,42.2176513671875,0.0,0.0,0.22488921880722,3232.0029296875,44.1624603271484,0.0,0.0,2725.02001953125,0.0,3515.61865234375,0.0,0.0,0.0,3506.79736328125,5.80735492706299,0.0,0.0,3.0,0.454280138015747,0.0,0.0,0.0,0.0,0.0,6.99716281890869,0.0,0.0,0.0,2.81658959388733,0.0,0.0,0.0,0.0,0.0,15.0,0.0,2.0,14.0,0.0,1.0,0.0,0.0,0.0,0.0,17.0596866607666,12.4700002670288,0.0,0.0,9.9068489074707,0.0,0.0,0.0,0.0,0.78515750169754,7.11527252197266,0.0,0.0,0.0,0.0,4.7902660369873,3.0,0.246040821075439,0.0,3.0,0.0932265371084213,3.34842014312744,-0.140002518892288
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,1.0,2.0808801651001,0.427226692438126,0.0,0.00391872506588697,0.0,2.0483078956604,0.191228032112122,0.0,0.0082709826529026,0.0,1.94267082214355,0.0700797289609909,56.0,3.30192732810974,0.0267272628843784,0.0,0.0,0.0,0.410175681114197,0.0,0.0,7.06555128097534,0.0,0.351632565259933,0.0,0.284123659133911,0.0,0.0,0.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.296875,0.0,0.0,0.0,0.75,2.77777767181396,1.30139529705048,0.0277777779847383,0.0,0.0,0.0,0.0,0.0263114888221025,0.0,0.0,15.0,0.0,1.0,0.0,0.0,0.0,9.13782787322998,0.0,0.0,0.0,5.60906076431274,1.0,0.0,5.16289377212524,0.0,3.70211458206177,0.0,0.0,0.0,0.333333343267441,0.0,2.47831320762634,0.0,1.31037068367004,1.0,1.65307700634003,0.0,0.0,15.4578638076782,0.0,1.18122553825378,0.0,0.0,13.9373016357422,0.0,0.428571432828903,0.829344630241394,0.0,126.0,0.0,19.2096767425537,0.0,0.0,206.0,0.0,0.0,466.31787109375,2.0,0.0,0.0833333358168602,519.428588867188,0.0,0.726398885250092,17.989107131958,0.0,0.0,0.0962250456213951,659.110595703125,12.8229207992554,0.0,0.0,157.050003051758,0.0,567.530517578125,0.0,0.0,0.0,319.958770751953,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.92857313156128,71.4400024414062,0.0,0.0,3.08785343170166,0.0,0.0,0.0,0.0,0.240780279040337,2.10913634300232,1.0,0.0,0.0,0.0,1.32507383823395,0.0,0.253664493560791,0.0,0.0,0.0276371147483587,0.725723266601562,-0.106612525880337
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,0.0,0.40824830532074,0.0,0.0,0.00663221720606089,0.0,0.0,0.0,0.0,-0.00116690469440073,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,1.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.13445711135864,0.0,0.0,0.0,0.0,4.49827718734741,0.0,0.333333343267441,0.0,0.0,19.0,0.0,5.0517430305481,0.0,0.0,18.0,0.0,0.0,132.293151855469,0.0,0.0,0.0,115.714317321777,0.0,0.63344931602478,2.49827718734741,0.0,0.0,0.0,99.756103515625,0.0,0.0,0.0,61.0200004577637,0.0,42.8644485473633,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.73167061805725,44.0800018310547,0.0,0.0,1.17053020000458,0.0,0.0,0.0,0.0,0.0645497217774391,0.589364528656006,2.0,0.0,0.0,0.0,0.193349167704582,0.0,0.0985980704426765,0.0,0.0,0.0,0.0,-0.054764349013567
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,1.06903564929962,0.766185581684113,0.0,0.0252738296985626,,1.40829122066498,0.223913550376892,,-0.0169413592666388,1.0,1.30473780632019,0.0524377413094044,40.0,3.96540641784668,-0.00701768137514591,,0.0,,0.570301592350006,,0.0,2.14913988113403,,0.625612914562225,0.0,0.617442071437836,0.0,0.0,,7.11111116409302,0.0,,0.0,0.0,,0.0,,3.23966932296753,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0645497217774391,0.0,,,,0.0934172347187996,,,10.0,0.0,0.0,0.0,,0.0,6.69023466110229,0.0,,,4.3425350189209,0.402368932962418,,3.43006896972656,0.0,2.81349611282349,0.0,,,0.117851130664349,,1.99955224990845,,0.0,0.0,1.20977282524109,0.0,0.0,10.4944448471069,0.0,0.469913214445114,0.0,,10.2458248138428,,0.400000005960464,0.176776692271233,0.0,67.0,0.0,12.3843927383423,0.0,0.0,86.0,0.0,,398.915283203125,0.0,0.0,0.0833333358168602,430.057098388672,,0.526622474193573,11.3289251327515,0.0,0.0,0.142258897423744,518.270385742188,6.16246128082275,0.0,,369.029998779297,,402.396820068359,0.0,,,145.331512451172,4.16992521286011,,,1.0,0.0,,,0.0,0.0,1.0,1.3731781244278,,0.0,0.0,1.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,1.0,5.7084527015686,32.6699981689453,,,3.44259929656982,0.0,0.0,,0.0,0.264223843812943,2.58952522277832,0.0,1.0,0.0,0.0,1.87278091907501,2.0,0.0560911558568478,1.0,4.0,0.0577350258827209,1.20425724983215,-0.0289624854922295
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,0.0,0.0,0.0,0.0,-0.0156823098659515,0.0,0.0,0.0,0.0,0.0135728493332863,0.0,0.0,0.0,14.0,2.38110160827637,-0.00878595560789108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.35355341434479,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,0.0,0.0,4.33209180831909,0.0,0.5,0.0,0.0,24.0,0.0,3.33209204673767,0.0,0.0,20.0,0.0,0.0,131.091705322266,0.0,0.0,0.0,110.655799865723,0.0,0.717680096626282,2.33209204673767,0.0,0.0,0.0,79.1377639770508,1.33209192752838,0.0,0.0,80.0100021362305,0.0,44.8993453979492,0.0,0.0,0.0,17.0717945098877,3.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.14029908180237,17.0699996948242,0.0,0.0,1.4797191619873,0.0,0.0,0.0,0.0,0.0,0.661866188049316,1.0,0.0,0.0,0.0,0.271017521619797,1.0,0.138594746589661,0.0,0.0,0.0,0.0785674229264259,-0.0584019608795643
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,0.0,0.0,2.72936582565308,2.19632315635681,0.0,0.121181190013885,0.0,4.92220067977905,1.35950696468353,0.0,-0.0286766160279512,1.0,7.37294006347656,0.851256906986237,108.0,9.47962951660156,-0.144483238458633,0.0,1.0,0.0,1.31613075733185,0.0,0.0,13.6788063049316,0.0,2.08294653892517,0.0,2.62883520126343,0.0,0.0,0.0,15.8790168762207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.51300716400146,0.0,0.0456435456871986,0.0,1.0,3.50459718704224,0.0,0.102765679359436,0.0,0.0,0.0,0.0,0.146612524986267,0.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,14.6564893722534,0.0,0.0,0.0,10.3088617324829,0.946699976921082,0.0,8.69318008422852,0.0,7.49593687057495,0.0,0.0,0.0,0.330933094024658,0.0,6.51443958282471,0.0,5.45069169998169,1.0,5.20581722259521,0.0,0.0,23.5744094848633,1.0,3.68484306335449,0.0,0.0,25.3536548614502,0.0,0.5,2.71211409568787,0.0,344.0,0.0,34.6274223327637,0.0,0.0,890.0,0.117851130664349,0.0,1481.61572265625,1.0,0.0,0.283505767583847,1754.67114257812,0.0,0.738762736320496,35.0462913513184,1.04004192352295,0.0,0.469534516334534,2478.02001953125,35.5445671081543,0.5,0.0,1696.06005859375,0.0,2536.02905273438,0.0,0.0,0.0,2326.89965820312,5.39231729507446,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.62232732772827,0.0,0.0,0.0,0.791184723377228,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,5.0,0.0,2.0,1.0,0.0,0.0,3.0,12.3026914596558,,0.0,0.0,7.54860019683838,0.0,1.04004192352295,0.0,3.0,0.510628163814545,5.38460636138916,0.0,1.88988161087036,0.0,0.0,4.1639347076416,4.0,0.397951990365982,0.0,4.0,0.126998826861382,3.17136979103088,-0.272665917873383
-InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,0.0,0.0,1.6163843870163,1.49072480201721,1.0,0.0463999025523663,0.0,2.26718401908875,0.856203496456146,0.0,0.0686743706464767,2.0,2.79239320755005,0.592931568622589,86.0,12.4890584945679,-0.135964602231979,0.0,0.0,0.0,1.02191007137299,0.0,0.0,7.41553068161011,0.0,1.19538700580597,0.0,1.25268280506134,0.0,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,1.0,0.0,0.0,7.55555534362793,0.0,0.117851130664349,0.0,1.0,4.89795923233032,0.0,0.108178533613682,0.0,0.0,0.0,0.0,0.04837891086936,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.333333343267441,12.7946825027466,0.0,0.0,0.0,8.75401973724365,0.945705771446228,0.0,7.51555156707764,0.0,5.54213190078735,0.0,0.0,0.0,0.0833333358168602,0.0,4.37320184707642,0.0,0.333333343267441,0.0,3.15977072715759,0.0,0.0,25.2077178955078,0.0,2.00300645828247,0.0,0.0,23.6690521240234,0.0,0.5,1.48198068141937,0.0,242.0,0.0,30.366455078125,0.0,0.0,637.0,0.144337564706802,0.0,1278.12426757812,2.0,0.0,0.20412415266037,1425.08203125,0.0,0.904588341712952,23.4705638885498,0.0,0.0,0.117851130664349,1805.14111328125,24.8352375030518,0.0,0.0,1138.0400390625,0.0,1563.89599609375,0.0,0.0,0.0,1536.18835449219,5.16992521286011,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,3.55669260025024,0.0,0.0,0.0,0.730296730995178,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,11.7291574478149,,0.0,0.0,6.96557235717773,0.0,0.0,0.0,0.0,0.735766172409058,5.5243763923645,3.0,0.63245552778244,0.0,0.0,3.57835388183594,3.0,0.261262387037277,0.0,3.0,0.0288675129413605,2.44621133804321,-0.186852395534515
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,0.0,1.08925569057465,0.0554574131965637,0.0,0.0543853454291821,0.0,1.20710682868958,0.0,0.0,-0.0157875139266253,1.0,0.804737865924835,0.0,34.0,1.0,-0.126832947134972,,0.0,0.0,0.203561648726463,0.0,0.0,0.816496610641479,0.0,0.148143723607063,0.0,0.0527002476155758,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.83950614929199,0.0,0.0,0.0,0.666666686534882,3.55555558204651,0.25,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,1.0,0.0,,0.0,7.27602100372314,0.0,,0.0,4.21874380111694,0.5,0.0,3.20102000236511,0.0,2.12665247917175,0.0,,,0.16666667163372,,1.37965285778046,,0.0,0.0,0.537457466125488,0.0,0.0,13.1309461593628,0.0,0.0,0.0,0.0,10.3258867263794,,0.400000005960464,0.0,0.0,63.0,0.0,12.1007270812988,0.0,0.0,96.0,0.0,,241.743118286133,0.0,0.0,0.0,245.457412719727,,0.729268014431,12.0867547988892,0.333333343267441,0.0,0.0,265.988586425781,10.5847434997559,0.5,0.0,124.059997558594,0.0,222.952270507812,0.0,0.0,0.0,127.536903381348,4.16992521286011,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.54206705093384,76.75,,0.0,2.16327667236328,0.0,0.0,,0.0,0.120710678398609,1.21738076210022,0.0,1.0,0.0,0.0,0.639367640018463,2.0,0.266876935958862,1.0,2.0,0.0158113874495029,0.26545050740242,-0.13503660261631
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.105212196707726,0.0,3.20785856246948,1.95020616054535,0.0,-0.0154476864263415,0.0,5.42788887023926,1.02205514907837,0.0,0.012772997841239,0.0,7.53105354309082,0.878574252128601,98.0,8.69190216064453,0.0449863858520985,0.0,0.0,5.0,2.37673115730286,0.0,0.0,15.6241292953491,0.0,3.64608716964722,2.30940103530884,4.33341360092163,0.0,0.0,0.0,15.3900003433228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.18549346923828,0.0,0.0,0.0,1.0,3.98615908622742,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.095069095492363,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,14.0436058044434,0.0,0.0,0.0,8.8760290145874,2.37293410301208,0.0,8.93171310424805,0.288675129413605,6.13676261901855,0.0,0.0,0.0,0.38490018248558,0.0,5.08907318115234,0.0,3.34162521362305,2.0,4.08747339248657,0.0962250456213951,1.99053585529327,57.5637664794922,1.0,2.3177433013916,0.0,0.0,29.7586860656738,0.0,0.5,1.95164883136749,0.0,290.0,0.0,65.800422668457,0.0,1.0,678.0,0.0,0.0,1673.93530273438,4.0,0.0,0.16666667163372,1946.03723144531,0.0,0.674894511699677,47.5173721313477,0.0,0.0,0.262891709804535,2693.67822265625,55.3243217468262,0.0,0.0,499.049987792969,0.0,2666.55395507812,0.0,0.0,0.0,2458.00244140625,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,13.3656196594238,0.0,0.0,0.0,7.34349346160889,0.0,0.0,0.0,0.0,2.48497605323792,7.31953859329224,0.0,0.0,0.420848786830902,0.0,3.8926100730896,1.0,0.181655734777451,0.0,0.0,0.326477825641632,2.88878059387207,-0.0869998782873154
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.0,0.0,2.09341287612915,1.25642240047455,0.0,-0.143017560243607,0.0,3.94405841827393,0.727217972278595,0.0,0.321773022413254,2.0,4.2277512550354,0.359160959720612,94.0,7.38071346282959,0.0094056436792016,0.0,0.0,0.0,0.796075522899628,0.0,0.0,7.64750289916992,0.0,1.12242066860199,0.0,1.01459801197052,0.0,0.0,0.0,15.3900003433228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.13580226898193,0.0,0.0,0.0,1.0,5.11999988555908,0.814325273036957,0.0500000007450581,0.0,0.0,0.0,0.0,0.0781284347176552,0.0,0.0,24.0,0.0,2.0,0.0,0.0,0.25,13.8280630111694,0.0,0.0,0.0,9.02487754821777,1.56294882297516,0.0,8.4978551864624,0.0,5.77702951431274,0.0,0.0,0.0,0.0,0.0,5.39387178421021,0.0,1.19055080413818,0.0,3.32986688613892,0.0,0.0,23.5378284454346,0.0,2.39103484153748,0.0,0.0,22.9902210235596,0.0,0.5,1.06531405448914,0.0,328.0,0.0,32.2040863037109,0.0,0.0,808.0,0.0,0.0,983.791687011719,0.0,0.0,0.136082768440247,1103.51428222656,0.0,0.789045810699463,28.5945777893066,0.0,0.0,0.368390560150146,1424.59582519531,25.8980331420898,0.0,0.0,954.080017089844,0.0,1278.39721679688,0.0,0.0,0.0,1029.44421386719,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.4495258331299,,0.0,0.0,6.06146907806396,0.0,0.100000001490116,0.0,0.0,0.586748540401459,4.61840295791626,4.0,0.872871577739716,0.0,0.0,2.9039888381958,6.0,0.753251075744629,2.0,7.0,0.0,2.15783953666687,-0.441086739301682
-InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,0.00983322691172361,0.0,3.02018260955811,1.08890414237976,0.0,0.107933767139912,,3.46236133575439,0.694599032402039,0.0,-0.00254242424853146,1.0,3.5672926902771,0.265854060649872,80.0,5.03405094146729,-0.132783845067024,,1.0,0.0,1.08828043937683,1.0,0.0,5.67068290710449,0.0,1.03033792972565,0.0,1.02750933170319,0.0,0.0,0.0,15.0588235855103,0.0,0.0,0.0,0.0,0.0,0.0,,6.80529308319092,0.0,0.0,0.0,0.833333313465118,5.01760005950928,0.650697648525238,0.0277777779847383,1.10520946979523,0.0,0.0,,0.0518641658127308,0.0,,22.0,0.0,0.0,0.0,,0.0,12.8889055252075,0.0,,,7.95352554321289,1.77216470241547,0.0,7.35102558135986,0.20412415266037,5.33598804473877,0.0,,,0.348461717367172,,3.35594153404236,,0.333333343267441,1.0,2.34169769287109,0.102062076330185,0.0,26.9456043243408,0.0,1.8101714849472,0.0,,27.9169006347656,,0.454545468091965,0.813965380191803,0.0,278.0,0.0,32.7131538391113,0.0,0.0,584.0,0.0,,1035.41735839844,2.0,0.0,0.0833333358168602,1144.435546875,,0.684820175170898,31.0499267578125,0.0,0.0,0.125,1516.41015625,24.6576347351074,0.0,,689.070007324219,0.0,1388.28503417969,0.0,0.0,0.0,1052.51599121094,5.08746290206909,,0.0,2.0,0.100000001490116,0.0,0.0,0.0,0.0,3.0,2.80282783508301,0.0,0.0,0.0,1.0433896780014,0.0,0.0,0.0,,0.0,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,10.1181449890137,84.4199981689453,,0.0,5.75160121917725,0.0,0.0,,0.0,0.728383183479309,4.45986843109131,0.0,1.0,0.0294996798038483,0.0,2.84788918495178,3.0,0.343363165855408,1.0,2.0,0.0722591653466225,1.59837079048157,-0.219436481595039
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0186572354286909,0.0,6.72638320922852,2.45148634910583,0.0,-0.0102330073714256,0.0,10.4341831207275,1.44286894798279,0.0,0.0686078891158104,0.0,14.8453550338745,0.678451597690582,158.0,5.14318466186523,-0.16289696097374,0.0,0.0,0.0,2.60013604164124,2.0,0.0,16.8899765014648,0.0,3.38812446594238,0.0,4.02681016921997,0.0,1.0,0.0,23.6586894989014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.859375,0.0,0.0,0.0,1.0,5.25777769088745,3.48670125007629,0.0666533038020134,0.0,0.0,0.0,0.0,0.149838209152222,0.0,0.0,51.0,0.0,2.0,0.0,0.0,0.0,21.5601139068604,0.0,0.0,0.0,13.3918838500977,4.23710632324219,0.0,14.1755037307739,0.577350258827209,10.2921543121338,0.0,0.0,0.0,1.18675184249878,0.0,8.5538911819458,0.0,10.5928373336792,4.0,6.80223226547241,0.235702261328697,0.0,47.3967666625977,0.0,5.13764667510986,0.0,0.0,50.7024192810059,0.0,0.5,3.03216218948364,0.0,595.0,0.0,62.9798011779785,0.0,0.0,2232.0,0.0,0.0,2422.23681640625,6.0,0.0,0.184249803423882,2872.21655273438,0.0,0.917129874229431,68.0492248535156,0.0,0.0,0.438664078712463,4249.3583984375,68.7629470825195,0.0,0.0,1397.10998535156,0.0,4401.701171875,0.0,0.0,0.0,3871.34228515625,5.85798120498657,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,5.0,2.21480870246887,0.0,0.0,0.0,4.14073944091797,0.0,0.0,0.0,0.0,0.0,12.0,0.0,3.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,16.1585540771484,166.960006713867,0.0,0.0,9.76940059661865,0.0,1.0,0.0,1.0,1.46147859096527,7.93718481063843,0.0,0.0,0.0646305605769157,0.0,5.3738808631897,2.0,0.590812921524048,1.0,0.0,0.331916570663452,3.76346349716187,-0.255143344402313
-InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.0,0.0,8.21538829803467,6.66730976104736,0.0,0.0111943371593952,0.0,14.295521736145,4.74426651000977,0.0,0.250449061393738,1.0,21.8372764587402,3.51129913330078,242.0,8.723801612854,-0.383525460958481,0.0,7.0,0.0,4.12657165527344,0.0,0.0,35.1200637817383,0.0,6.64595460891724,0.0,9.32569599151611,0.0,0.0,0.0,33.8842163085938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.6319446563721,0.0,0.0416666679084301,0.0,1.0,6.43681001663208,0.142857149243355,0.277948379516602,2.34948968887329,0.0,0.0,0.0,0.577194035053253,0.0,0.0,86.0,0.0,0.0,0.0,0.0,0.0,31.1202278137207,0.0,0.0,0.0,21.3451309204102,2.90588569641113,0.0,18.8552913665771,0.0,17.5771636962891,0.0,0.0,0.0,0.862055361270905,0.0,15.3319873809814,0.0,28.4149227142334,2.0,13.3397436141968,0.0,0.0,51.6901969909668,4.0,10.1862277984619,0.0,0.0,55.1443977355957,0.0,0.5,8.09396457672119,0.0,1423.0,0.0,80.19189453125,0.0,0.0,6905.0,0.0785674229264259,0.0,3337.4853515625,7.0,0.0,0.492096543312073,4110.49462890625,0.0,0.92593652009964,97.4848098754883,0.0,2.85762429237366,1.11555051803589,6235.69482421875,100.837020874023,0.0,0.0,6389.10986328125,0.0,7023.44287109375,0.0,0.0,0.0,6674.39990234375,6.45943164825439,0.0,0.0,6.0,1.42058408260345,0.0,0.0,0.0,0.0,2.0,6.86201000213623,0.0,0.0,0.0,13.6887922286987,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,5.0,0.0,7.0,0.0,0.0,0.0,8.0,26.1625347137451,0.0,0.0,0.0,15.1527910232544,0.0,0.0,0.0,1.0,1.58789002895355,12.0831289291382,2.0,0.333333343267441,0.0,0.0,10.2356986999512,2.0,1.4899822473526,0.0,5.0,0.381899982690811,8.27141380310059,-0.841692209243774
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,1.0,1.88458144664764,0.799857139587402,1.0,-0.048154354095459,0.0,3.02254009246826,0.350372791290283,0.0,-0.031903263181448,0.0,4.2090048789978,0.180684030056,66.0,6.28816270828247,0.0678850933909416,0.0,0.0,0.0,0.520524203777313,0.0,0.0,8.30252838134766,0.0,0.691280603408813,0.0,0.74322247505188,0.0,0.0,0.0,9.55102062225342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.02216053009033,0.0,0.0,2.0,1.0,1.91999995708466,0.5,0.0455728359520435,0.0,0.0,0.0,0.0,0.0585863515734673,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,9.25914859771729,0.0,0.0,0.0,6.2876935005188,0.772165536880493,0.0,5.54716634750366,0.0,4.48649168014526,0.0,0.0,0.0,0.259679704904556,0.0,3.81595873832703,0.0,2.38110160827637,1.0,3.07484126091003,0.0,0.0,15.2689142227173,0.0,1.70910620689392,0.0,0.0,15.6054878234863,0.0,0.5,1.1527236700058,0.0,130.0,0.0,21.2695789337158,0.0,0.0,226.0,0.0,0.0,666.318420410156,1.0,0.0,0.151374712586403,774.993591308594,0.0,0.84527325630188,21.5192813873291,0.0,0.0,0.24254684150219,1048.83264160156,18.100040435791,0.0,0.0,244.039993286133,0.0,976.756591796875,0.0,0.0,0.0,624.944458007812,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.67502546310425,58.7099990844727,0.0,0.0,3.76991963386536,0.0,0.0,0.0,0.0,0.241052553057671,2.60936951637268,1.0,0.333333343267441,0.0,0.0,1.8081157207489,0.0,0.142294719815254,0.0,0.0,0.0438259430229664,1.23543560504913,-0.0293789822608232
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0,0.0,3.12885117530823,0.963005125522614,0.0,0.109493851661682,0.0,4.68413591384888,0.418779164552689,0.0,-0.0859729424118996,3.0,6.26792860031128,0.126004993915558,76.0,0.0,0.0367477238178253,0.0,0.0,0.0,1.22196280956268,0.0,0.0,1.31037068367004,0.0,1.53326094150543,0.0,1.70128285884857,0.0,0.0,0.0,14.0625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07438039779663,0.0,0.0527046285569668,0.0,1.0,3.02972650527954,0.520020961761475,0.102627165615559,0.0,0.0,0.0,0.0,0.118362203240395,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.908560276031494,12.2925291061401,0.0,0.0,0.0,7.52327442169189,1.14675068855286,0.0,6.42602014541626,0.0,5.63028907775879,0.0,0.0,0.0,0.420386165380478,0.0,3.88811731338501,0.0,2.38110160827637,0.0,2.60127210617065,0.0,0.0,20.4833354949951,0.0,1.55459427833557,0.0,0.0,19.6546669006348,0.0,0.5,0.682538628578186,0.0,187.0,0.0,26.2081336975098,0.0,0.0,421.0,0.0962250456213951,0.0,808.434020996094,0.0,0.0,0.207336157560349,934.981872558594,0.0,0.817294836044312,29.5089302062988,0.0,0.0,0.325655966997147,1293.40844726562,29.5326690673828,0.0,0.0,660.090026855469,0.0,1214.99877929688,0.0,0.0,0.0,1040.77014160156,5.0,0.0,0.0,3.0,0.56462162733078,0.0,0.0,0.0,0.0,3.0,0.877205312252045,0.0,0.0,0.0,3.22147059440613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,9.3226203918457,100.230003356934,0.0,0.0,4.63138246536255,0.0,0.669432938098907,0.0,1.0,0.599820077419281,3.60772609710693,1.0,3.39886260032654,0.0,0.0,2.54956436157227,1.0,0.419948488473892,2.0,1.0,0.139883130788803,1.63103926181793,-0.250089645385742
-InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,0.0,0.0,2.95542764663696,1.55821192264557,0.0,0.00148114003241062,0.0,5.34781932830811,0.882829666137695,0.0,0.000485346652567387,0.0,7.73912763595581,0.563910663127899,98.0,7.31527996063232,-0.0565390512347221,0.0,0.0,0.0,1.0362104177475,0.0,0.0,17.4995098114014,0.0,1.56660902500153,0.0,1.84317934513092,0.0,0.0,0.0,13.0050001144409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.17479181289673,0.0,0.03125,0.0,0.800000011920929,2.40000009536743,0.142857149243355,0.136760577559471,0.0,0.0,0.0,0.0,0.194826200604439,0.0,0.0,29.0,0.0,1.0,0.0,0.0,0.0,12.6983060836792,0.0,0.0,0.0,8.66470336914062,1.34915363788605,0.0,8.1076192855835,0.0,6.64392232894897,0.0,0.0,0.0,0.323801517486572,0.0,6.02679395675659,0.0,8.90736103057861,4.0,4.98770570755005,0.0,0.0,19.9089260101318,0.0,3.41338419914246,0.0,0.0,20.9965553283691,0.0,0.444444447755814,2.67926692962646,0.0,274.0,0.0,31.0482978820801,0.0,0.0,581.0,0.0641500279307365,0.0,1200.4599609375,5.0,0.0,0.396968424320221,1445.34655761719,0.0,0.840208649635315,30.9928302764893,0.0,0.0,0.71921294927597,2117.51586914062,27.3249225616455,0.0,0.0,655.030029296875,0.0,2029.86047363281,0.0,0.0,0.0,1577.84594726562,5.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.10296475887299,0.0,0.0,0.0,1.63417851924896,0.0,0.0,0.0,0.0,0.0,9.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,9.8441276550293,49.6599998474121,0.0,0.0,5.69032859802246,0.0,0.0,0.0,0.0,0.514241755008698,4.26361179351807,1.0,0.0,0.0,0.0,3.00054216384888,1.0,0.255344897508621,1.0,0.0,0.0919627845287323,2.27241086959839,-0.113865196704865
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0240863878279924,0.0,4.1960277557373,1.72007620334625,0.0,0.0268295016139746,0.0,6.05889081954956,1.01465225219727,0.0,0.00239838822744787,0.0,7.19888210296631,0.659902155399323,116.0,8.69190216064453,-0.0291982628405094,0.0,0.0,0.0,1.63656973838806,1.0,0.0,14.4929752349854,0.0,1.96641826629639,0.0,2.05671525001526,0.0,0.0,0.0,19.3263893127441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.39273357391357,0.0,0.0,0.0,1.0,5.5,0.86079204082489,0.0555555559694767,0.0,0.0,0.0,0.0,0.0730179771780968,0.0,0.0,34.0,0.0,2.0,0.0,0.0,0.0,17.0351696014404,0.0,0.0,0.0,10.7857303619385,2.42410349845886,0.0,10.5157642364502,0.16666667163372,7.40738010406494,0.0,0.0,0.0,0.622008442878723,0.0,5.95100212097168,0.0,3.07406187057495,0.0,4.35023355484009,0.16666667163372,0.0,32.9456062316895,0.0,2.929039478302,0.0,0.0,33.7812957763672,0.0,0.5,2.15078997612,0.0,492.0,0.0,45.5502052307129,0.0,0.0,1336.0,0.0,0.0,1667.73034667969,4.0,0.0,0.16666667163372,1921.26965332031,0.0,0.496317356824875,44.6648025512695,0.0,0.0,0.201184466481209,2679.2119140625,39.6570434570312,0.0,0.0,1094.06994628906,0.0,2684.82641601562,0.0,0.0,0.0,2304.10888671875,5.52356195449829,0.0,0.0,2.0,0.0714285746216774,0.0,0.0,0.0,0.0,2.0,2.45641565322876,0.0,0.0,0.0,2.29208898544312,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0912628173828,107.699996948242,0.0,0.0,7.55947732925415,0.0,0.100000001490116,0.0,0.0,0.959624290466309,5.90497207641602,2.0,0.0,0.0361295826733112,0.0,3.87930035591125,2.0,0.417150765657425,2.0,0.0,0.166171491146088,2.61803865432739,-0.197988972067833
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,0.0,0.492799282073975,1.44650459289551,0.0,0.0339780114591122,0.0,0.348461717367172,0.934444844722748,0.0,-0.0256960652768612,1.0,0.246399641036987,0.598252296447754,68.0,21.215217590332,-0.00233474373817444,0.0,0.0,0.0,0.157735019922256,0.0,0.0,0.0,0.0,0.111535504460335,0.0,0.0788675099611282,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0588235855103,0.0,0.0,0.0,1.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,13.4768447875977,0.0,0.0,0.0,8.80806064605713,0.288675129413605,0.0,6.1911826133728,0.0,4.24740028381348,0.0,0.0,0.0,0.0,0.0,2.53791379928589,0.0,0.0,0.0,1.66957592964172,0.0,0.0,19.4944458007812,0.0,1.09218013286591,0.0,0.0,18.2458248138428,0.0,0.5,0.709787964820862,0.0,413.0,0.0,18.0520210266113,0.0,0.0,941.0,0.0,0.0,848.897766113281,0.0,0.0,0.0,834.167785644531,0.0,0.732941329479218,16.9965553283691,0.0,0.0,0.0,822.486511230469,14.6644620895386,0.0,0.0,2095.03002929688,0.0,763.073791503906,0.0,0.0,0.0,691.538146972656,5.16992521286011,0.0,0.0,2.0,0.0666666701436043,0.0,0.0,0.0,0.0,1.0,4.14462566375732,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,12.4950637817383,32.6699981689453,0.0,0.0,7.85312223434448,0.0,0.0,0.0,0.0,0.141421362757683,5.35199308395386,0.0,1.0,0.0,0.0,3.47465872764587,2.0,0.0618683211505413,1.0,13.0,0.0,2.22244310379028,-0.0366798937320709
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,0.0,1.08925569057465,0.065618097782135,0.0,0.0570121109485626,,1.20710682868958,0.0,0.0,-0.0194794684648514,1.0,0.804737865924835,0.0,34.0,1.0,-0.117917880415916,,0.0,0.0,0.203561648726463,0.0,0.0,0.816496610641479,0.0,0.151606187224388,0.0,0.0591247007250786,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.83950614929199,0.0,0.0,0.0,0.666666686534882,3.55555558204651,0.646330416202545,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,2.0,0.0,,0.0,7.27602100372314,0.0,,,4.21874380111694,0.5,0.0,3.20102000236511,0.0,2.12665247917175,0.0,,,0.16666667163372,,1.37965285778046,,0.0,0.0,0.537457466125488,0.0,0.0,12.4033708572388,0.0,0.0,0.0,,10.0761938095093,,0.400000005960464,0.0,0.0,63.0,0.0,11.8510341644287,0.0,0.0,96.0,0.0,,261.248962402344,0.0,0.0,0.0,263.628570556641,,0.612038195133209,11.7955665588379,0.333333343267441,0.0,0.0,284.332672119141,10.0438623428345,0.5,,153.059997558594,0.0,241.509704589844,0.0,0.0,0.0,144.633926391602,4.16992521286011,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,4.61131620407104,96.9800033569336,,0.0,2.21224331855774,0.0,0.0,,0.0,0.120710678398609,1.25200533866882,0.0,1.0,0.0,0.0,0.654852211475372,2.0,0.255220711231232,1.0,2.0,0.0158113874495029,0.280117720365524,-0.131692856550217
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,,0.40824830532074,0.303561210632324,,-0.000225165713345632,,0.433012694120407,0.0641500279307365,,-1.5397899915115e-05,,0.40824830532074,0.0,30.0,6.08364343643188,-4.88075784232933e-07,,,,0.19245009124279,,0.0,3.04182171821594,,0.16666667163372,0.0,0.128300055861473,0.0,0.0,,5.14285707473755,0.0,,,0.0,,0.0,,2.34375,,0.0,0.0,0.333333343267441,1.5,0.0,0.0320750139653683,0.0,,,,0.0320750139653683,,,5.0,,,0.0,,0.0,5.11288404464722,0.0,,,3.3938467502594,0.288675129413605,,2.74318218231201,0.0,1.89384686946869,0.0,,,0.0,,1.30671286582947,,0.0,1.0,0.901047587394714,0.0,0.0,7.0,0.0,0.20412415266037,0.0,,7.0,,0.25,0.0,0.0,45.0,0.0,8.0,0.0,0.0,42.0,0.0,,310.962677001953,1.0,0.0,0.102062076330185,320.438293457031,,0.517741560935974,5.0,0.0,0.0,0.102062076330185,355.858245849609,1.0,0.0,,183.0,,213.793838500977,0.0,,,36.9196434020996,3.80735492706299,,,1.0,0.0,,,,,,1.85053586959839,,0.0,0.0,1.0,,0.0,0.0,,,5.0,0.0,0.0,5.0,,0.0,,,,0.0,4.38675117492676,0.0,,,2.41068363189697,0.0,0.0,,,0.16666667163372,1.65470051765442,0.0,0.0,0.0,,0.940455734729767,1.0,0.00145821506157517,,0.0,0.0,0.534377872943878,-0.000488055811729282
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,0.0564018338918686,0.0,6.38302421569824,1.97462999820709,0.0,0.0119366915896535,0.0,7.42681550979614,1.23979723453522,0.0,0.0978848561644554,1.0,9.33353137969971,0.749907076358795,132.0,5.49202013015747,-0.145314767956734,0.0,2.0,0.0,2.59340453147888,0.0,0.0,14.7560434341431,0.0,2.49055099487305,1.53874456882477,2.71952247619629,0.0,2.0,0.0,22.2908096313477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.46745586395264,0.0,0.0,0.0,0.666666686534882,5.51770114898682,1.09913980960846,0.0,2.11227893829346,0.0,0.0,0.0,0.0,0.0,0.0,49.0,0.0,1.0,0.0,0.0,0.0,19.4827632904053,0.0,0.0,0.0,12.1619396209717,2.53575944900513,0.0,11.456976890564,0.16666667163372,9.71830940246582,0.0,0.0,0.0,1.18995404243469,0.0,6.34292984008789,0.0,7.17539262771606,2.0,4.81333684921265,0.235702261328697,2.47687101364136,31.0068016052246,2.0,3.73782420158386,0.0,0.0,30.1552925109863,0.0,0.400000005960464,2.56253910064697,0.0,423.0,0.0,44.8664131164551,0.0,1.0,1467.0,0.0,0.0,1783.03979492188,0.0,0.0,0.0,2045.14758300781,0.0,0.88938957452774,57.9655265808105,0.0,0.200000002980232,0.0,2795.91064453125,56.3021469116211,0.0,0.0,2266.07006835938,0.0,3322.1025390625,0.0,0.0,0.0,3302.05419921875,5.70043992996216,0.0,0.0,4.0,0.928317785263062,0.0,0.0,0.0,0.0,3.0,5.73597860336304,0.0,0.0,0.0,6.37799167633057,0.0,1.33748066425323,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,15.7806034088135,93.1399993896484,0.0,0.0,8.83952713012695,0.0,0.0,0.0,0.0,1.30723750591278,7.18122243881226,2.0,0.0,0.0645497217774391,0.0,5.14895248413086,6.0,0.870891332626343,0.0,5.0,0.350518107414246,2.91905474662781,-0.450433939695358
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,0.0,,,0.0,-0.0511213056743145,0.0,,,0.0,0.00920144189149141,0.0,,,16.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,,0.0,2.25,0.0,,0.0,0.5,4.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,,0.0,6.49444532394409,0.0,,,0.0,5.24582433700562,0.0,0.333333343267441,,0.0,19.0,,5.21792840957642,0.0,0.0,18.0,,0.0,,0.0,0.0,,,0.0,0.643978536128998,2.33209204673767,0.0,0.0,,,0.0,0.0,0.0,80.0299987792969,0.0,,0.0,0.0,0.0,,3.32192802429199,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,29.4300003051758,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,1.0,,0.0,,0.0,0.125866964459419,1.0,0.0,,,-0.0210136231034994
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.0,0.0,1.66449689865112,1.51010203361511,0.0,-0.0904469639062881,0.0,2.31749081611633,0.877377927303314,0.0,0.125722497701645,1.0,2.72201633453369,0.436116397380829,84.0,15.6577882766724,-0.0274673625826836,0.0,0.0,2.0,0.743748545646667,0.0,0.0,10.6466913223267,0.0,1.05117642879486,0.0,1.15451741218567,0.0,0.0,0.0,17.0526313781738,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.83364868164062,0.0,0.0,0.0,1.0,6.81656789779663,0.5,0.0277777779847383,0.0,0.0,0.0,0.0,0.0320644564926624,0.0,0.0,23.0,0.0,1.0,0.0,0.0,0.0,14.0875759124756,0.0,0.0,0.0,9.16823387145996,0.945705771446228,0.0,7.44298601150513,0.0,5.2708568572998,0.0,0.0,0.0,0.0833333358168602,0.0,4.12040996551514,0.0,0.685006737709045,1.0,3.07757043838501,0.0,0.0,36.3344345092773,0.0,2.05220913887024,0.0,0.0,24.0662136077881,0.0,0.5,1.27523279190063,0.0,343.0,0.0,29.0068683624268,0.0,0.0,846.0,0.0,0.0,1153.22277832031,2.0,0.0,0.0833333358168602,1251.40393066406,0.0,0.830199539661407,28.8810997009277,0.0,0.0,0.107038088142872,1534.23889160156,30.6373195648193,0.0,0.0,1102.05004882812,0.0,1555.71618652344,0.0,0.0,0.0,1372.50964355469,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,12.329610824585,40.5400009155273,0.0,0.0,7.41583490371704,0.0,0.0,0.0,0.0,0.36873984336853,5.03468084335327,1.0,0.0,0.0,0.0,3.20450973510742,4.0,0.373131155967712,0.0,7.0,0.0372678004205227,2.29928851127625,-0.168569728732109
-InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,0.0,0.0,2.42963314056396,1.23141872882843,0.0,0.168596476316452,0.0,3.2659478187561,0.668068289756775,0.0,-0.151890367269516,1.0,3.75915741920471,0.395653486251831,80.0,3.96540641784668,0.0579595826566219,0.0,0.0,0.0,0.958498179912567,0.0,0.0,5.61932992935181,0.0,1.17843973636627,0.0,1.17527985572815,0.0,4.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.0684653222560883,0.0,0.800000011920929,3.02972650527954,0.25,0.137453347444534,0.0,0.0,0.0,0.0,0.165573254227638,0.0,0.0,21.0,0.0,1.0,0.0,0.0,0.0,11.5436058044434,0.0,0.0,0.0,7.70270872116089,1.00886201858521,0.0,6.74056482315063,0.0,5.65913534164429,0.0,0.0,0.0,0.25,0.0,4.21049928665161,0.0,2.67269611358643,0.0,3.02671766281128,0.0,0.0,25.1166439056396,0.0,1.99130082130432,0.0,0.0,22.5822277069092,0.0,0.444444447755814,1.46201717853546,0.0,238.0,0.0,33.6116142272949,0.0,0.0,463.0,0.0962250456213951,0.0,1036.65856933594,0.0,0.0,0.287457466125488,1202.75439453125,0.0,0.953749358654022,29.4144744873047,0.0,0.0,0.397697448730469,1630.3662109375,25.2457790374756,0.0,0.0,436.070007324219,0.0,1345.96911621094,0.0,0.0,0.0,1000.39855957031,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.534522473812103,0.0,0.0,0.0,0.970983564853668,0.0,0.0,2.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.17846202850342,106.389999389648,0.0,0.0,5.22352361679077,0.0,0.965489387512207,0.0,1.0,0.508522272109985,3.99032306671143,0.0,1.5,0.0,0.0,2.8204391002655,0.0,0.232532426714897,2.0,0.0,0.0656435489654541,1.93513536453247,-0.187744572758675
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,0.0,1.13807117938995,0.302304536104202,0.0,0.0878226011991501,0.0,1.04044008255005,0.0866025388240814,0.0,-0.0210218951106071,1.0,0.471404522657394,0.0,32.0,1.0,0.0,0.0,0.0,0.0,0.883489549160004,0.0,0.0,1.0,0.0,0.749136328697205,0.0,0.346410155296326,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.85185182094574,0.0,0.0645497217774391,0.0,0.5,0.959999978542328,0.0,0.151152268052101,0.0,0.0,0.0,0.0,0.0866025388240814,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,5.27602100372314,0.0,0.0,0.0,3.30453038215637,0.471404522657394,0.0,2.88547134399414,0.0,2.29033637046814,0.0,0.0,0.0,0.16666667163372,0.0,1.33083724975586,0.0,0.0,0.0,0.471404522657394,0.0,0.0,13.847728729248,0.0,0.117851130664349,0.0,0.0,9.50071144104004,0.0,0.333333343267441,0.0,0.0,36.0,0.0,13.9192867279053,0.0,0.0,40.0,0.117851130664349,0.0,412.799987792969,0.0,0.0,0.235702261328697,440.550811767578,0.0,0.648057460784912,10.1755409240723,0.0,0.0,0.117851130664349,535.55712890625,0.0,0.0,0.0,247.029998779297,0.0,237.837112426758,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.28041839599609,56.6199989318848,0.0,0.0,2.93846535682678,0.0,0.0,0.0,1.0,0.355779260396957,2.29753971099854,0.0,0.5,0.0,0.0,1.78574120998383,2.0,0.166126951575279,0.0,2.0,0.122474484145641,0.892693340778351,-0.149864181876183
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,0.0,1.29197371006012,0.499630033969879,0.0,0.0846905708312988,0.0,1.95425176620483,0.21403905749321,0.0,-0.0559304244816303,0.0,2.23966002464294,0.0907282754778862,52.0,2.44948983192444,0.0349875167012215,0.0,2.0,0.0,0.343271672725677,0.0,0.0,6.89817905426025,0.0,0.418364018201828,0.0,0.357420712709427,0.0,0.0,0.0,6.69421482086182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.55999994277954,0.0,0.0294627826660872,0.0,0.666666686534882,1.24099719524384,0.0,0.0580769516527653,0.447213590145111,0.0,0.0,0.0,0.058547168970108,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,6.97469139099121,0.0,0.0,0.0,4.86017322540283,0.622008442878723,0.0,4.36928701400757,0.0,3.55187177658081,0.0,0.0,0.0,0.0833333358168602,0.0,2.93724489212036,0.0,1.65096366405487,0.0,2.07214522361755,0.0,0.0,12.3234071731567,0.0,1.23621129989624,0.0,0.0,12.6604595184326,0.0,0.400000005960464,0.668470025062561,0.0,86.0,0.0,17.7670211791992,0.0,0.0,108.0,0.117851130664349,0.0,427.274810791016,3.0,0.0,0.234708055853844,490.998901367188,0.0,0.73182600736618,12.9925518035889,0.0,0.5,0.330230087041855,658.041564941406,7.77074480056763,0.0,0.0,199.029998779297,0.0,461.595001220703,0.0,0.0,0.0,220.76725769043,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.20286798477173,38.689998626709,0.0,0.0,2.94723916053772,0.0,0.0,0.0,0.0,0.192386731505394,2.03756427764893,0.0,0.0,0.0,0.0,1.35615253448486,0.0,0.358482718467712,0.0,1.0,0.0138888889923692,0.885225236415863,-0.242228090763092
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,0.0,1.81439781188965,0.969816863536835,0.0,0.199997544288635,,2.83498930931091,0.464180260896683,0.0,-0.0879223123192787,0.0,3.97108125686646,0.250395506620407,74.0,8.73702907562256,0.00060497474623844,,1.0,,0.570337891578674,,0.0,11.1401453018188,,0.765579283237457,0.0,0.857429087162018,0.0,0.0,,11.484375,0.0,,0.0,0.0,,0.0,,5.36507940292358,0.0,0.0,2.0,1.0,2.76543211936951,0.0,0.0518340393900871,0.5,,,,0.0675251036882401,,,21.0,0.0,1.0,0.0,,0.0,10.6733617782593,0.0,,,7.30886173248291,0.75809121131897,0.0,6.14849710464478,0.0,5.12524175643921,0.0,,,0.136082768440247,,4.04780149459839,,3.14734530448914,2.0,3.36411070823669,0.0,0.0,16.9089260101318,0.0,2.09264492988586,0.0,,17.3286457061768,,0.5,1.38631558418274,0.0,194.0,0.0,23.5455856323242,0.0,0.0,362.0,0.0,,846.215026855469,1.0,0.0,0.151374712586403,968.264526367188,,0.699252307415009,23.1587371826172,0.0,0.0,0.251375645399094,1294.69812011719,18.9928302764893,0.0,,519.030029296875,0.0,1243.97448730469,0.0,,,913.325561523438,4.90689039230347,,,1.0,0.0,,,0.0,0.0,0.0,1.07576775550842,0.0,0.0,0.0,1.01626551151276,,0.0,0.0,,,8.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,,0.0,8.3441276550293,41.8199996948242,,,4.62404251098633,0.0,0.0,,0.0,0.255252510309219,3.08552765846252,0.0,0.0,0.0,0.0,2.14216327667236,0.0,0.27905410528183,1.0,0.0,0.0410666055977345,1.42868208885193,-0.258491635322571
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,,0.40824830532074,0.31843826174736,,-0.0041178073734045,,0.433012694120407,0.0727392956614494,,-0.000310150673612952,,0.40824830532074,0.0,30.0,6.08364343643188,-1.23409672596608e-05,,,,0.218217894434929,,0.0,3.04182171821594,,0.188982233405113,0.0,0.145478591322899,0.0,0.0,,5.14285707473755,0.0,,0.0,0.0,,0.0,,2.34375,0.0,0.0,0.0,0.333333343267441,1.5,0.0,0.0320750139653683,0.0,,,,0.0363696478307247,,,5.0,,,0.0,,0.0,5.11288404464722,0.0,,,3.3938467502594,0.288675129413605,,2.74318218231201,0.0,1.89384686946869,0.0,,,0.0,,1.30671286582947,,0.0,0.0,0.901047587394714,0.0,0.0,14.7127532958984,0.0,0.20412415266037,0.0,,8.95173740386963,,0.25,0.0,0.0,45.0,0.0,11.9034748077393,0.0,0.0,42.0,0.0,,338.915740966797,1.0,0.0,0.102062076330185,351.276214599609,,0.436286270618439,8.90347480773926,0.0,0.0,0.102062076330185,386.591156005859,2.95173740386963,0.0,,102.01000213623,,229.686569213867,0.0,,,38.188850402832,3.80735492706299,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,5.0,,0.0,0.0,,,0.0,4.5206446647644,0.0,,,2.4776303768158,0.0,0.0,,0.0,0.188982233405113,1.73200392723083,0.0,0.0,0.0,0.0,0.985086858272552,0.0,0.0253398139029741,,0.0,0.0,0.560145676136017,-0.00822960771620274
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.0,0.0,2.04248833656311,2.94334697723389,0.0,0.0832501947879791,0.0,2.99949240684509,2.08979415893555,0.0,0.00632217526435852,0.0,2.52201461791992,1.42625081539154,96.0,2.40685200691223,0.0171732269227505,0.0,0.0,0.0,1.25884675979614,0.0,0.0,5.34212827682495,0.0,2.01977753639221,0.0,1.70295691490173,0.0,0.0,0.0,16.3718814849854,0.0,0.0,2.0,0.0,0.0,0.0,0.0,8.44444465637207,0.0,0.246399641036987,0.0,0.857142865657806,5.731529712677,0.0,0.284187465906143,0.0,3.0,0.0,0.0,0.277662605047226,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,14.3720331192017,0.0,0.0,0.0,9.64786720275879,1.21886551380157,0.0,8.48093032836914,0.0,6.18097400665283,0.0,0.0,0.0,0.117851130664349,0.0,4.98884916305542,0.0,2.12515473365784,0.0,2.96899318695068,0.0,0.0,41.2631645202637,0.0,1.96641004085541,0.0,0.0,33.7341079711914,0.0,0.461538463830948,1.34123980998993,0.0,434.0,0.0,43.2590675354004,0.0,0.0,1053.0,0.235702261328697,0.0,1633.17199707031,0.0,0.430674374103546,0.367851138114929,1805.58056640625,0.0,0.588171660900116,36.5402870178223,2.58941793441772,0.0,0.308222562074661,2270.97607421875,36.0811233520508,0.0,0.0,1469.10998535156,0.0,1727.99755859375,0.0,0.0,0.0,1537.13537597656,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,4.0,13.4667634963989,220.399993896484,0.0,0.0,9.38737010955811,0.0,2.01364183425903,0.0,5.0,0.57284140586853,7.46866369247437,0.0,0.0,0.0,0.0,5.88221168518066,6.0,0.400347799062729,0.0,4.0,0.0240562614053488,4.74275922775269,-0.288302630186081
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,0.0,1.20710682868958,0.670563280582428,0.0,-0.0597582273185253,0.0,0.617851138114929,0.376270294189453,0.0,0.0223692487925291,0.0,0.603553414344788,0.106932736933231,38.0,1.65096366405487,-0.0409503616392612,0.0,0.0,0.0,0.251847326755524,0.0,0.0,2.40685200691223,0.0,0.199702873826027,0.0,0.206968367099762,0.0,0.0,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0,0.0,0.75,5.53086423873901,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,7.98312759399414,0.0,0.0,0.0,4.680739402771,0.569035589694977,0.0,3.71708273887634,0.0,2.40109062194824,0.0,0.0,0.0,0.235702261328697,0.0,1.0496461391449,0.0,1.0,0.0,0.607710719108582,0.0,0.0,18.036678314209,0.0,0.394337564706802,0.0,0.0,13.169939994812,0.0,0.428571432828903,0.16666667163372,0.0,98.0,0.0,15.1105937957764,0.0,0.0,143.0,0.0,0.0,506.337524414062,0.0,0.0,0.0,495.255218505859,0.0,0.784647762775421,12.6070861816406,0.0,0.0,0.0,499.298583984375,10.4474334716797,0.0,0.0,394.040008544922,0.0,425.739562988281,0.0,0.0,0.0,297.954071044922,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.31037068367004,0.0,0.0,0.0,0.365148365497589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,6.85622787475586,88.620002746582,0.0,0.0,4.39714527130127,0.0,0.0,0.0,0.0,0.170555755496025,3.32417607307434,1.0,0.0,0.0,0.0,2.02714014053345,3.0,0.267620921134949,0.0,3.0,0.0215165745466948,1.18738877773285,-0.100243918597698
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.0186572354286909,0.0,9.75463104248047,3.99051833152771,0.0,-0.092287115752697,0.0,15.1041641235352,2.29762935638428,0.0,-0.193650022149086,0.0,22.2847156524658,1.47760057449341,282.0,19.4880809783936,-0.0661605224013329,0.0,0.0,0.0,3.23224592208862,2.0,0.0,39.8838005065918,0.0,4.06293201446533,0.0,4.86144018173218,0.0,1.0,0.0,41.6288070678711,0.0,0.0,3.0,0.0,0.0,0.0,0.0,18.0697269439697,0.0,0.0,0.0,0.928571403026581,10.5024003982544,4.25197792053223,0.147771224379539,0.0,0.0,0.0,0.0,0.211281001567841,0.0,0.0,90.0,0.0,2.0,0.0,0.0,0.0,37.2081680297852,0.0,0.0,0.0,24.6847095489502,5.53934621810913,0.0,24.2530994415283,0.577350258827209,19.0266170501709,0.0,0.0,0.0,1.34550678730011,0.0,15.8087511062622,0.0,18.88157081604,4.0,13.1508207321167,0.235702261328697,0.0,72.9166793823242,0.0,9.19588184356689,0.0,0.0,78.585693359375,0.0,0.481481492519379,7.29618787765503,0.0,2337.0,0.0,101.971138000488,0.0,0.0,12962.0,0.0,0.0,4169.2626953125,13.0,0.275444269180298,0.427491962909698,4957.83544921875,0.0,0.945736169815063,112.312637329102,1.95848047733307,0.0,0.787201344966888,7233.2666015625,117.219635009766,0.0,0.0,4404.18017578125,0.0,7801.00830078125,0.0,0.0,0.0,7354.96240234375,6.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,3.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,27.5303115844727,294.459991455078,0.0,0.0,16.5666046142578,0.0,2.27475023269653,0.0,1.0,1.86473214626312,12.7015790939331,0.0,0.0,0.0646305605769157,0.0,8.55436515808105,0.0,0.799734055995941,5.0,0.0,0.31756791472435,5.8026647567749,-0.212200790643692
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,0.0,0.0,2.60092878341675,2.27283525466919,0.0,0.0247021354734898,0.0,3.91007947921753,1.10146379470825,0.0,-0.06329395622015,2.0,4.62159204483032,0.64728307723999,128.0,19.8612461090088,0.0447469837963581,0.0,1.0,0.0,1.05574464797974,0.0,0.0,11.4403142929077,0.0,1.45271718502045,0.0,1.51280200481415,0.0,0.0,0.0,20.7270412445068,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1111106872559,0.0,0.0322748608887196,0.0,0.888888895511627,6.84297513961792,0.0,0.176365107297897,0.111111111938953,0.0,0.0,0.0,0.154757931828499,0.0,0.0,33.0,0.0,1.0,0.0,0.0,0.0909090936183929,18.192024230957,0.0,0.0,0.0,12.7415151596069,1.21886551380157,0.0,10.7594470977783,0.0,8.69339942932129,0.0,0.0,0.0,0.117851130664349,0.0,6.99975633621216,0.0,1.20342600345612,1.0,5.34483909606934,0.0,0.0,29.3488788604736,0.0,3.19776630401611,0.0,0.0,31.0181159973145,0.0,0.470588237047195,2.0722393989563,0.0,736.0,0.0,40.263988494873,0.0,0.0,2141.0,0.0962250456213951,0.0,1564.6083984375,2.0,0.0,0.417703211307526,1754.20861816406,0.0,0.803520321846008,37.1250495910645,0.0,0.0,0.490369111299515,2248.57763671875,31.1003189086914,0.0,0.0,2831.07006835938,0.0,2008.92224121094,0.0,0.0,0.0,1681.29248046875,5.70043992996216,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.55316507816315,0.0,0.0,0.0,0.854574024677277,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,15.6549215316772,72.3600006103516,0.0,0.0,9.60249137878418,0.0,1.31037068367004,0.0,2.0,0.607871890068054,6.95916938781738,0.0,1.4633172750473,0.0,0.0,4.73915815353394,7.0,0.561092436313629,1.0,10.0,0.025000000372529,3.36687994003296,-0.313222765922546
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,0.0,1.39616239070892,1.93110454082489,0.0,-0.218888372182846,0.0,1.9997581243515,0.977958559989929,0.0,0.335050463676453,2.0,2.49206042289734,0.599136173725128,72.0,7.8177809715271,-0.121891334652901,0.0,2.0,0.0,1.58054578304291,0.0,0.0,2.74635624885559,0.0,2.04629731178284,0.0,2.25974726676941,0.0,0.0,0.0,11.484375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.91499996185303,0.0,0.0,0.0,0.800000011920929,3.5,0.0,0.0912870913743973,0.0,1.0,0.0,0.0,0.0787234753370285,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.333333343267441,10.5102252960205,0.0,0.0,0.0,7.36017322540283,0.606493055820465,0.0,6.1151123046875,0.0,4.88443088531494,0.0,0.0,0.0,0.117851130664349,0.0,3.84427785873413,0.0,0.0,0.0,2.94460463523865,0.0,0.0,29.5244197845459,0.0,1.40857458114624,0.0,0.0,23.6123294830322,0.0,0.444444447755814,0.946699976921082,0.0,223.0,0.0,35.8535461425781,0.0,0.0,394.0,0.0,0.0,1196.32421875,0.0,0.0,0.20412415266037,1334.7373046875,0.0,0.579268276691437,31.5990962982178,0.0,0.111111111938953,0.131094351410866,1663.29089355469,27.5719432830811,0.0,0.0,814.059997558594,0.0,1519.1923828125,0.0,0.0,0.0,1155.04479980469,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3172674179077,82.3300018310547,0.0,0.0,6.41568565368652,0.0,0.0,0.0,0.0,0.721074879169464,5.22879409790039,0.0,0.0,0.0,0.0,3.9660632610321,8.0,0.516918659210205,0.0,8.0,0.167705103754997,2.90135836601257,-0.282930165529251
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,0.40824830532074,0.0,0.0,-0.000239547895034775,0.0,0.0,0.0,0.0,-7.99172357801581e-06,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,4.0,0.0,0.333333343267441,0.0,0.0,19.0,0.0,4.0,0.0,0.0,18.0,0.0,0.0,186.856338500977,0.0,0.0,0.0,163.763259887695,0.0,0.597601294517517,2.0,0.0,0.0,0.0,144.089981079102,0.0,0.0,0.0,124.0,0.0,59.185001373291,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,1.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.49156379699707,0.0,0.0,0.0,1.55047678947449,0.0,0.0,0.0,0.0,0.20412415266037,1.05047678947449,2.0,0.0,0.0,0.0,0.348461717367172,1.0,0.00146101729478687,0.0,0.0,0.0,0.0,-0.000482969044242054
-InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.188876554369926,0.0,8.25269508361816,2.02473974227905,0.0,-0.013576808385551,0.0,11.2403783798218,1.29426538944244,0.0,-0.0446508452296257,1.0,14.3357944488525,0.875118315219879,130.0,4.13085174560547,-0.0186759848147631,0.0,2.0,0.0,3.62115693092346,0.0,0.0,9.94646644592285,0.0,4.28412199020386,1.87071561813354,4.32974195480347,0.0,1.0,0.0,17.8111991882324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.06374979019165,0.0,0.127240225672722,0.0,0.600000023841858,2.80612254142761,1.48674774169922,0.225366085767746,2.16654777526855,0.0,0.0,0.0,0.301487296819687,0.0,0.0,46.0,0.0,2.0,0.0,0.0,0.0,16.9911994934082,0.0,0.0,0.0,10.6587209701538,2.87230467796326,0.0,10.9357242584229,0.288675129413605,9.97908401489258,0.0,0.0,0.0,2.18678307533264,0.0,6.97664308547974,0.0,5.68821859359741,1.0,4.65696096420288,0.807403862476349,4.27395868301392,28.0068016052246,3.0,3.45383548736572,0.0,0.0,28.1552925109863,0.0,0.375,2.65693283081055,0.0,330.0,0.0,46.530876159668,0.0,2.0,993.0,0.19245009124279,0.0,1618.41186523438,0.0,0.0,0.383276641368866,1959.95495605469,0.0,0.771810114383698,55.6848983764648,0.0,0.200000002980232,0.594116032123566,2959.74145507812,53.1272735595703,0.0,0.0,1798.06994628906,0.0,3046.30200195312,0.0,0.0,0.0,2827.59301757812,5.52356195449829,0.0,0.0,3.0,0.908560276031494,0.0,0.0,0.0,0.0,2.0,2.3812210559845,0.0,0.0,0.0,4.92707490921021,0.0,3.53277564048767,0.0,0.0,0.0,1.0,1.0,3.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,13.6124620437622,96.3000030517578,0.0,0.0,7.91417598724365,0.0,0.0,0.0,0.0,1.50612664222717,7.00038242340088,2.0,0.0,0.120451420545578,0.0,5.6314845085144,6.0,0.828177630901337,0.0,4.0,0.706518411636353,3.52458190917969,-0.375443369150162
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,0.0,2.15380668640137,0.630813658237457,0.0,-0.00169519090559334,0.0,2.17273211479187,0.205973982810974,0.0,0.000671955232974142,0.0,3.37359476089478,0.0328614637255669,48.0,0.333333343267441,0.0014538960531354,0.0,0.0,0.0,1.01162731647491,0.0,0.0,5.65685415267944,0.0,0.882540822029114,0.0,1.17420744895935,0.0,0.0,0.0,8.10000038146973,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.93877553939819,0.0,0.0,0.0,0.666666686534882,1.75,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0745281279087067,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,7.72361469268799,0.0,0.0,0.0,4.60906076431274,0.942809045314789,0.0,4.380539894104,0.0,3.42994904518127,0.0,0.0,0.0,0.333333343267441,0.0,2.10210156440735,0.0,3.30192732810974,3.0,1.57683420181274,0.0,0.0,10.3599882125854,0.0,0.601579308509827,0.0,0.0,10.1661853790283,0.0,0.400000005960464,0.111111111938953,0.0,80.0,0.0,14.3323707580566,0.0,0.0,111.0,0.0,0.0,575.280090332031,4.0,0.0,0.0555555559694767,632.276123046875,0.0,0.509430050849915,13.498556137085,0.0,0.0,0.222222223877907,832.702697753906,6.33237028121948,0.0,0.0,439.010009765625,0.0,699.80517578125,0.0,0.0,0.0,288.913543701172,4.32192802429199,0.0,0.0,3.0,0.766309440135956,0.0,0.0,0.0,0.0,0.0,2.44948983192444,0.0,0.0,0.0,5.42161178588867,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,6.73205089569092,26.0200004577637,0.0,0.0,3.44337558746338,0.0,0.0,0.0,0.0,0.516346037387848,2.79305505752563,0.0,0.0,0.0,0.0,1.88237142562866,3.0,0.0189050417393446,0.0,0.0,0.131445854902267,0.982852399349213,-0.00777870789170265
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,0.0,0.288675129413605,0.0,0.0,0.0409824810922146,0.0,0.288675129413605,0.0,0.0,-0.0115832202136517,0.0,0.0,0.0,20.0,0.0,-0.00462126126512885,0.0,1.0,0.0,0.0481125228106976,0.0,0.0,0.5,0.0,0.0340206921100616,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.0,5.33333349227905,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,2.77005553245544,0.40824830532074,0.0,2.18252205848694,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,7.54893827438354,0.0,0.0,0.0,0.0,5.99627590179443,0.0,0.5,0.0,0.0,31.0,0.0,6.77074480056763,0.0,0.0,32.0,0.0,0.0,146.111511230469,0.0,0.0,0.0,129.773406982422,0.0,0.983563959598541,3.33209204673767,0.0,0.0,0.0,118.43172454834,2.33209204673767,0.0,0.0,91.0199966430664,0.0,70.2119369506836,0.0,0.0,0.0,38.9798126220703,3.58496260643005,0.0,0.0,1.0,0.25,0.0,0.0,0.0,0.0,1.0,1.15470051765442,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.60095357894897,26.2999992370605,0.0,0.0,1.55219888687134,0.0,0.0,0.0,0.0,0.0833333358168602,0.776099443435669,3.0,0.0,0.0,0.0,0.249296993017197,1.0,0.249892115592957,0.0,0.0,0.0,0.117354027926922,-0.149724051356316
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,0.0,1.06066012382507,0.286930650472641,0.0,-0.24138905107975,0.0,1.9112309217453,0.122729115188122,0.0,0.63241720199585,1.0,1.74740028381348,0.0,54.0,1.5,-0.122904643416405,0.0,0.0,0.0,0.323773354291916,0.0,0.0,4.32674884796143,0.0,0.44395050406456,0.0,0.307429105043411,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.45333337783813,0.0,0.0,0.0,1.0,8.33333301544189,3.1143274307251,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,10.430721282959,0.0,0.0,0.0,5.9135913848877,1.42886900901794,0.0,5.75467252731323,0.0,2.41421365737915,0.0,0.0,0.0,0.0,0.0,2.28867506980896,0.0,0.75,0.0,1.15470051765442,0.0,0.0,18.0068016052246,0.0,1.15470051765442,0.0,0.0,14.4911079406738,0.0,0.5,0.0,0.0,114.0,0.0,19.8145141601562,0.0,0.0,270.0,0.0,0.0,444.532653808594,0.0,0.0,0.0,467.885620117188,0.0,0.758642256259918,15.3207960128784,0.0,0.0,0.0,549.9990234375,18.9851036071777,0.0,0.0,285.070007324219,0.0,473.473083496094,0.0,0.0,0.0,470.404693603516,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.6349196434021,115.139999389648,0.0,0.0,3.29253625869751,0.0,0.0,0.0,0.0,0.351763039827347,2.32637763023376,3.0,0.0,0.0,0.0,1.07660162448883,3.0,0.722767889499664,0.0,3.0,0.0,0.741566359996796,-0.352232396602631
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,0.0,2.64564681053162,2.57244825363159,0.0,0.0874186158180237,0.0,4.39823865890503,1.60819208621979,0.0,-0.0502743944525719,1.0,6.58242130279541,1.0239018201828,84.0,3.50243234634399,0.00845868326723576,0.0,0.0,0.0,1.55711317062378,0.0,0.0,9.28120708465576,0.0,2.4375958442688,0.0,3.32194495201111,0.0,0.0,0.0,10.1730108261108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.78559994697571,0.0,0.0430331490933895,0.0,0.75,1.6457142829895,0.0,0.20159113407135,0.0,0.0,0.0,0.0,0.365496009588242,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,10.4138488769531,0.0,0.0,0.0,7.25402021408081,1.09929239749908,0.0,6.81375741958618,0.0,5.91291666030884,0.0,0.0,0.0,0.275377541780472,0.0,5.11854648590088,0.0,4.32963848114014,0.0,4.41153478622437,0.0,0.0,16.4399528503418,1.0,3.02995777130127,0.0,0.0,18.3294811248779,0.0,0.428571432828903,2.10218954086304,0.0,179.0,0.0,27.5756320953369,0.0,0.0,327.0,0.0785674229264259,0.0,1100.97204589844,0.0,0.0,0.348110347986221,1327.65844726562,0.0,0.83293479681015,26.5203971862793,0.63245552778244,0.0,0.713029801845551,1949.24035644531,19.3570995330811,0.25,0.0,1159.0400390625,0.0,1782.12927246094,0.0,0.0,0.0,1265.52514648438,4.90689039230347,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.34123075008392,0.0,0.0,0.0,1.74706780910492,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.0,1.0,0.0,0.0,4.0,9.29214859008789,53.7000007629395,0.0,0.0,6.112717628479,0.0,0.333333343267441,0.0,2.0,0.696422219276428,5.18173933029175,1.0,1.0,0.0,0.0,4.12279510498047,4.0,0.229020684957504,0.0,5.0,0.139915004372597,3.3086109161377,-0.166849657893181
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,0.0,1.12268280982971,0.159505814313889,0.0,-0.0284761376678944,,1.78458404541016,0.0,0.0,0.0863198786973953,1.0,2.07325911521912,0.0,42.0,0.5,-0.113425940275192,,0.0,,0.258587926626205,,0.0,0.0,0.0,0.254689574241638,1.15470051765442,0.171411111950874,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.666666686534882,5.53086423873901,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,0.0,0.0,,0.0,8.19867038726807,0.0,,,4.49251174926758,1.76478433609009,0.0,4.44730615615845,0.353553384542465,2.05574822425842,0.0,,,0.0,,1.44337570667267,,0.0,0.0,0.866025388240814,0.0,0.0,16.0005779266357,0.0,0.0,0.0,,11.9911794662476,,0.400000005960464,0.0,0.0,72.0,0.0,19.4696941375732,0.0,1.0,126.0,0.0,,236.260955810547,0.0,0.0,0.0,240.695129394531,,0.601679384708405,12.530517578125,0.0,0.0,0.0,275.309051513672,13.9435024261475,0.0,,166.059997558594,0.0,212.915939331055,0.0,0.0,0.0,159.336212158203,4.32192802429199,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.15470051765442,3.0,0.0,0.0,0.0,,0.25,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,5.35078239440918,32.6699981689453,,,2.64263653755188,0.0,0.0,,0.0,0.278520345687866,1.67761838436127,0.0,1.0,0.0190900880843401,0.0,0.842296600341797,4.0,0.343220502138138,1.0,2.0,0.0,0.405357450246811,-0.170959129929543
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,0.0,0.89516818523407,0.220643550157547,0.0,-0.0191472489386797,0.0,1.13807117938995,0.0713865458965302,0.0,0.0491924658417702,1.0,1.10848152637482,0.0427730940282345,44.0,1.0,-0.226598292589188,0.0,0.0,0.0,0.227266326546669,0.0,0.0,2.82842707633972,0.0,0.248860046267509,0.0,0.179323434829712,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.625,0.0,0.0,0.0,0.75,7.90123462677002,0.814325273036957,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,8.85337162017822,0.0,0.0,0.0,5.01974439620972,1.10517168045044,0.0,4.7059178352356,0.0,2.11058974266052,0.0,0.0,0.0,0.0,0.0,1.54044008255005,0.0,0.333333343267441,0.0,0.872779250144958,0.0,0.0,14.0433835983276,0.0,0.272165536880493,0.0,0.0,11.8548192977905,0.0,0.428571432828903,0.272165536880493,0.0,109.0,0.0,14.9889516830444,0.0,0.0,184.0,0.0,0.0,397.461730957031,0.0,0.0,0.0,398.048126220703,0.0,0.826529085636139,10.8821125030518,0.0,0.0,0.0,438.204193115234,10.9928302764893,0.0,0.0,374.049987792969,0.0,345.830230712891,0.0,0.0,0.0,306.242279052734,4.45943164825439,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,0.894427180290222,0.0,0.0,0.0,0.942809045314789,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,6.61131620407104,73.129997253418,0.0,0.0,3.17647862434387,0.0,0.0,0.0,0.0,0.335260391235352,2.25717997550964,2.0,1.0,0.0,0.0,0.877904295921326,0.0,0.359595775604248,1.0,2.0,0.0,0.499600201845169,-0.144698187708855
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.0,0.0,2.19603204727173,1.01635885238647,0.0,0.0281930826604366,0.0,2.64943552017212,0.560745537281036,0.0,0.115501619875431,1.0,3.03774213790894,0.362473607063293,98.0,6.35985279083252,-0.260361552238464,0.0,0.0,0.0,0.543943524360657,0.0,0.0,5.5662636756897,0.0,0.640296638011932,1.138267993927,0.551119387149811,0.0,0.0,0.0,19.0476188659668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.20918369293213,0.0,0.0559016987681389,0.0,1.0,9.58579921722412,0.0,0.0645284727215767,0.0,0.0,0.0,0.0,0.0581285208463669,0.0,0.0,21.0,0.0,1.0,0.0,0.0,0.0,15.8804693222046,0.0,0.0,0.0,9.75983905792236,2.66583180427551,0.0,9.66361618041992,0.353553384542465,5.41651582717896,0.0,0.0,0.0,0.0,0.0,4.00667381286621,0.0,0.598408460617065,0.0,2.9625608921051,0.0,0.531329274177551,28.4405288696289,0.0,1.67722547054291,0.0,0.0,24.9331035614014,0.0,0.5,1.36354494094849,0.0,444.0,0.0,38.0726661682129,0.0,1.0,1197.0,0.117851130664349,0.0,964.361877441406,0.0,0.0909090936183929,0.16666667163372,1051.25830078125,0.0,0.540166974067688,25.7217102050781,1.27060055732727,0.0,0.165963649749756,1306.33959960938,25.2930908203125,0.365148365497589,0.0,1180.09997558594,0.0,1065.79455566406,0.0,0.0,0.0,1032.16345214844,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,11.4252815246582,107.589996337891,0.0,0.0,6.50804281234741,0.0,1.19055080413818,0.0,2.0,0.504339337348938,4.6284875869751,2.0,1.21644043922424,0.0190900880843401,0.0,2.70034766197205,4.0,0.617892742156982,1.0,7.0,0.0,1.7373263835907,-0.349193751811981
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,,2.00613451004028,0.493614852428436,,-0.0557856149971485,,2.69851565361023,0.306730449199677,,-0.0263081453740597,,3.27736973762512,0.0211288556456566,48.0,0.5,0.000335392367560416,,,,0.854016959667206,,0.0,5.11154460906982,,1.26715743541718,0.0,1.17672204971313,0.0,0.0,,8.10000038146973,0.0,,0.0,0.0,,0.0,,2.93877553939819,0.0,0.0,0.0,0.666666686534882,1.75,0.0,0.020833333954215,0.0,,,,0.0801852867007256,,,13.0,,,0.0,,0.0,7.72361469268799,0.0,,,4.60906076431274,0.952529728412628,,4.39026069641113,0.0,3.34344482421875,0.0,,,0.272165536880493,,2.35571956634521,,3.53277564048767,0.0,1.30466866493225,0.0,0.0,33.9127311706543,0.0,0.69780433177948,0.0,,16.1873035430908,,0.400000005960464,0.111111111938953,0.0,76.0,0.0,26.3746089935303,0.0,0.0,110.0,0.0,,646.325500488281,4.0,0.0,0.0555555559694767,719.2841796875,,0.565333485603333,31.2385787963867,0.0,0.0,0.222222223877907,932.21142578125,36.3255653381348,0.0,,79.0400009155273,,777.693481445312,0.0,,,346.188537597656,4.32192802429199,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,2.0,,0.0,0.0,,,0.0,7.00359439849854,20.2299995422363,,,3.57914757728577,0.0,0.0,,,0.572210788726807,2.9688777923584,0.0,0.0,0.0,0.0,1.77611458301544,0.0,0.150273352861404,,0.0,0.0731925070285797,1.35156226158142,-0.0175785459578037
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.0,0.40824830532074,0.0,0.0,0.0507485680282116,0.0,0.0,0.0,0.0,-0.0431030578911304,0.0,0.0,0.0,22.0,1.0,0.0,0.0,1.0,0.0,0.0833333358168602,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,1.0,0.0,0.0416666679084301,0.0,0.5,0.444444447755814,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,0.0,2.3938467502594,0.288675129413605,0.0,2.03607535362244,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,6.54893827438354,0.0,0.0,0.0,0.0,5.99627590179443,0.0,0.333333343267441,0.0,0.0,23.0,0.20412415266037,5.43865299224854,0.0,0.0,16.0,0.20412415266037,0.0,102.42520904541,0.0,0.0,0.0,106.721130371094,0.0,0.536478757858276,1.33209192752838,0.0,0.0,0.0,77.1804733276367,0.0,0.0,0.0,61.0200004577637,0.0,15.5250473022461,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.73071002960205,26.2999992370605,0.0,0.0,1.55047678947449,0.0,0.0,0.0,0.0,0.0589255653321743,0.970470190048218,1.0,0.0,0.0,0.0,0.569235920906067,1.0,0.279180258512497,0.0,2.0,0.0,0.0833333358168602,-0.147235631942749
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0,0.0,2.82085967063904,1.95710909366608,0.0,0.0525456219911575,0.0,4.25422382354736,1.14622843265533,0.0,-0.041881013661623,0.0,6.35921239852905,0.696501433849335,84.0,4.50879764556885,0.0148289557546377,0.0,0.0,0.0,1.39522325992584,0.0,0.0,10.8201303482056,0.0,1.92890560626984,0.0,2.49486064910889,0.0,0.0,0.0,10.1730108261108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.78559994697571,0.0,0.0416666679084301,0.0,0.75,1.6457142829895,0.0,0.160207107663155,0.0,0.0,0.0,0.0,0.256880134344101,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,10.4138488769531,0.0,0.0,0.0,7.25402021408081,1.07690334320068,0.0,6.79400014877319,0.0,6.01870203018188,0.0,0.0,0.0,0.358304977416992,0.0,5.01561307907104,0.0,7.24288654327393,1.0,4.33038425445557,0.0,0.0,16.079963684082,2.0,3.0003650188446,0.0,0.0,17.8309268951416,0.0,0.428571432828903,2.17685413360596,0.0,186.0,0.0,26.7170867919922,0.0,0.0,330.0,0.0785674229264259,0.0,1085.28540039062,2.0,0.0,0.361111104488373,1308.25805664062,0.0,0.846901714801788,25.8280372619629,0.70710676908493,0.0,0.667927622795105,1919.77612304688,18.1909141540527,0.0,0.0,814.030029296875,0.0,1743.04187011719,0.0,0.0,0.0,1192.01025390625,4.90689039230347,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.04397451877594,0.0,0.0,0.0,2.14426136016846,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,1.0,1.0,0.0,0.0,3.0,8.74855899810791,,0.0,0.0,5.45923089981079,0.0,0.5,0.0,2.0,0.632979512214661,4.51051473617554,1.0,0.0,0.0,0.0,3.4849259853363,2.0,0.128570348024368,0.0,1.0,0.1385707706213,2.60773539543152,-0.0837952494621277
-InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.0610843934118748,0.0,4.78787231445312,1.47218537330627,2.0,-0.0056201908737421,0.0,6.47844696044922,0.81442254781723,0.0,0.0194474253803492,0.0,8.81505870819092,0.46329864859581,106.0,3.76916909217834,-0.00104729842860252,0.0,0.0,0.0,1.94040560722351,0.0,0.0,11.6942844390869,0.0,2.21842908859253,1.34123075008392,2.43403148651123,0.0,0.0,0.0,13.9591836929321,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.080078125,0.0,0.0279508493840694,0.0,1.0,2.49215793609619,0.100000001490116,0.14139948785305,0.0,0.0,0.0,0.0,0.20923838019371,0.0,0.0,32.0,0.0,2.0,0.0,0.0,0.0,13.6209554672241,0.0,0.0,0.0,8.98120021820068,2.02133393287659,0.0,8.91777420043945,0.16666667163372,7.64322423934937,0.0,0.0,0.0,0.836019217967987,0.0,5.76789236068726,0.0,4.84204006195068,2.0,4.83702182769775,0.185892507433891,2.55426740646362,21.6289024353027,0.0,3.29300928115845,0.0,0.0,22.6889133453369,0.0,0.5,2.22371411323547,0.0,318.0,0.0,35.1005973815918,0.0,1.0,683.0,0.0680413842201233,0.0,1257.82116699219,5.0,0.0,0.451723903417587,1511.96179199219,0.0,0.90923273563385,35.7095947265625,0.0,0.0,0.84148120880127,2244.71923828125,23.8272018432617,0.0,0.0,814.049987792969,0.0,2122.68774414062,0.0,0.0,0.0,1499.576171875,5.24792766571045,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,2.08794903755188,0.0,0.0,0.0,3.40380263328552,0.0,2.0,0.0,0.0,0.0,7.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,10.6228189468384,77.5400009155273,0.0,0.0,5.94035816192627,0.0,0.863054394721985,0.0,0.0,1.14233660697937,5.06911087036133,2.0,0.0,0.125,0.0,3.40149879455566,2.0,0.263081818819046,1.0,0.0,0.284488052129745,2.14695405960083,-0.12129382789135
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.272967100143433,0.0,8.85081577301025,5.22617816925049,0.0,-0.193211480975151,0.0,15.5307750701904,3.84146618843079,0.0,0.0700110420584679,0.0,23.1628379821777,2.76368594169617,154.0,9.15236949920654,0.0207771603018045,0.0,0.0,0.0,5.72290229797363,0.0,0.0,20.1967220306396,0.0,9.73078632354736,8.84229755401611,13.3864507675171,0.0,3.0,0.0,19.3222351074219,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.25,0.0,0.0721687823534012,0.0,1.0,2.48601984977722,1.6427845954895,0.33823236823082,0.0,0.0,0.0,0.0,0.772049725055695,0.0,0.0,59.0,0.0,3.0,0.0,0.0,0.0,18.9054126739502,0.0,0.0,0.0,12.1705045700073,3.17036509513855,0.0,12.3200855255127,0.321975260972977,11.5402040481567,0.0,0.0,0.0,1.78144609928131,0.0,9.71610736846924,0.0,6.86643552780151,1.0,7.81933259963989,0.55756676197052,8.00386810302734,29.8723449707031,4.0,5.81146240234375,0.0,0.0,30.6604595184326,0.0,0.5,4.43084764480591,0.0,496.0,0.0,51.3209190368652,0.0,3.0,1425.0,0.0721687823534012,0.0,2335.2333984375,0.0,0.0,0.42502373456955,2967.90405273438,0.0,0.831641316413879,64.8661346435547,0.0,0.0,1.11664521694183,4843.1376953125,60.4200325012207,0.0,0.0,2599.05004882812,0.0,5443.4951171875,0.0,0.0,0.0,4626.8662109375,5.70043992996216,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,2.0,4.4391918182373,0.0,0.0,0.0,3.99719643592834,0.0,2.31898379325867,0.0,0.0,0.0,5.0,1.10520946979523,3.0,0.0,0.0,6.0,0.0,0.0,0.0,4.0,15.4422302246094,94.8300018310547,0.0,0.0,9.66062450408936,0.0,0.0,0.0,0.0,2.16621994972229,9.19195461273193,0.0,0.0,0.224923878908157,0.0,8.25270652770996,3.0,0.522666752338409,0.0,6.0,1.0276038646698,6.91933345794678,-0.116196513175964
-InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,0.0,1.0,3.28471231460571,1.7320464849472,2.0,0.0737217962741852,0.0,4.77707195281982,1.03120076656342,0.0,-0.0291728228330612,0.0,6.46119165420532,0.591856837272644,102.0,4.70643424987793,-0.0663832873106003,0.0,0.0,0.0,1.38852727413177,0.0,0.0,11.3806419372559,0.0,1.71969139575958,0.0,1.83527803421021,0.0,1.0,0.0,13.9591836929321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.78000020980835,0.0,0.102062076330185,2.0,1.0,2.88000011444092,0.595275402069092,0.148484319448471,0.0,0.0,0.0,0.0,0.181132480502129,0.0,0.0,29.0,0.0,1.0,0.0,0.0,0.0,13.4054126739502,0.0,0.0,0.0,9.14786720275879,1.3717850446701,0.0,8.49438858032227,0.0,7.10202932357788,0.0,0.0,0.0,0.414266437292099,0.0,5.88682413101196,0.0,6.07259321212769,1.0,4.59363174438477,0.0,0.0,28.5311241149902,0.0,3.30791139602661,0.0,0.0,26.6095199584961,0.0,0.5,2.19343996047974,0.0,318.0,0.0,40.8041305541992,0.0,0.0,701.0,0.117851130664349,0.0,1356.65380859375,2.0,0.0,0.274971663951874,1621.06530761719,0.0,0.952752768993378,41.4958534240723,0.0,0.0,0.544827580451965,2288.08251953125,32.5471611022949,0.0,0.0,499.070007324219,0.0,2099.146484375,0.0,0.0,0.0,1744.9150390625,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,2.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,10.424334526062,118.680000305176,0.0,0.0,6.33429670333862,0.0,0.5,0.0,0.0,0.658393144607544,5.07208108901978,3.0,0.400000005960464,0.0,0.0,3.86295175552368,0.0,0.281095534563065,0.0,1.0,0.107262946665287,2.70886492729187,-0.155013367533684
-InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,0.0,1.0,3.68395328521729,2.30371904373169,2.0,-0.0298000331968069,0.0,5.64471054077148,1.33746612071991,0.0,0.108117580413818,1.0,8.19163990020752,0.842058122158051,130.0,10.957688331604,-0.129957720637321,0.0,1.0,0.0,1.58810973167419,0.0,0.0,16.6691360473633,0.0,2.07134246826172,0.0,2.33332943916321,0.0,1.0,0.0,17.4156379699707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.70914125442505,0.0,0.102062076330185,2.0,0.833333313465118,3.75887584686279,0.5,0.182595908641815,0.181818187236786,0.0,0.0,0.0,0.181140303611755,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.142857149243355,16.5182971954346,0.0,0.0,0.0,11.7203464508057,1.43883216381073,0.0,10.5790491104126,0.0,9.07678031921387,0.0,0.0,0.0,0.441638320684433,0.0,7.6777491569519,0.0,6.07259321212769,1.0,6.41850185394287,0.0,0.0,33.89111328125,0.0,4.60254621505737,0.0,0.0,33.4401702880859,0.0,0.454545468091965,3.43117141723633,0.0,454.0,0.0,49.4412994384766,0.0,0.0,1290.0,0.117851130664349,0.0,1802.4521484375,2.0,0.0,0.377033710479736,2171.34350585938,0.0,0.804021954536438,50.8839721679688,0.0,0.0,0.580272614955902,3101.12280273438,43.5204277038574,0.0,0.0,1212.07995605469,0.0,3071.43969726562,0.0,0.0,0.0,2867.53491210938,5.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,2.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,13.530873298645,112.309997558594,0.0,0.0,8.37937355041504,0.0,0.5,0.0,0.0,0.720680296421051,6.44461059570312,3.0,1.06365919113159,0.0,0.0,4.9187331199646,4.0,0.477977275848389,0.0,5.0,0.11977531015873,3.48682379722595,-0.262556284666061
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,0.0,0.40824830532074,0.0,0.0,-0.0849447548389435,0.0,0.0,0.0,0.0,0.049066536128521,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0372678004205227,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.90892601013184,0.0,0.0,0.0,0.0,4.8303689956665,0.0,0.333333343267441,0.0,0.0,19.0,0.0,5.60483837127686,0.0,0.0,18.0,0.0,0.0,96.9404983520508,0.0,0.0,0.0,84.3220977783203,0.0,0.468703866004944,3.10693192481995,0.0,0.0,0.0,72.0672760009766,0.0,0.0,0.0,61.0299987792969,0.0,30.919132232666,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.63991904258728,63.3199996948242,0.0,0.0,1.18953263759613,0.0,0.0,0.0,0.0,0.0645497217774391,0.597862660884857,1.0,0.0,0.0,0.0,0.174620419740677,1.0,0.25019508600235,0.0,1.0,0.0,0.0,-0.089219331741333
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,1.0,2.12537145614624,0.252809941768646,0.0,-0.0305178519338369,0.0,2.80400538444519,0.0864295363426208,0.0,0.0779091194272041,0.0,2.82290863990784,0.0105409258976579,48.0,0.0,-0.0146015724167228,0.0,0.0,0.0,0.681834280490875,0.0,0.0,1.41421353816986,0.0,0.65086829662323,0.0,0.472391486167908,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.93877553939819,0.0,0.0288675129413605,0.0,0.666666686534882,1.55017304420471,0.5,0.0706449747085571,0.0,0.0,0.0,0.0,0.0652283281087875,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.5,7.72361469268799,0.0,0.0,0.0,4.6258978843689,0.897568464279175,0.0,4.32162237167358,0.0,3.38456106185913,0.0,0.0,0.0,0.350732952356339,0.0,2.34356737136841,0.0,0.5,0.0,1.16404354572296,0.0,0.0,12.6289024353027,0.0,0.566452920436859,0.0,0.0,12.1040439605713,0.0,0.400000005960464,0.111111111938953,0.0,75.0,0.0,16.9895553588867,0.0,0.0,112.0,0.0962250456213951,0.0,393.573913574219,2.0,0.0,0.248005643486977,440.985931396484,0.0,0.815289437770844,14.62965965271,0.0,0.0,0.318447262048721,589.127807617188,9.60148525238037,0.0,0.0,234.050003051758,0.0,414.143920898438,0.0,0.0,0.0,175.712432861328,4.32192802429199,0.0,0.0,2.0,0.333333343267441,0.0,0.0,1.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,2.14913988113403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,5.73548746109009,63.6399993896484,0.0,0.0,2.7536633014679,0.0,0.0,0.0,0.0,0.306806236505508,1.97973811626434,3.0,0.816496610641479,0.0,0.0,1.38297247886658,1.0,0.240893259644508,0.0,0.0,0.0884900167584419,0.65975022315979,-0.136895745992661
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,3.20014452934265,0.0,17.9416656494141,13.1021499633789,0.0,-0.113140396773815,0.0,37.7298583984375,10.4271688461304,0.0,-0.516125321388245,0.0,74.986930847168,7.06581735610962,164.0,0.0,0.0987905934453011,0.0,0.0,11.0,21.6349868774414,0.0,0.0,0.0,0.0,46.4662895202637,0.0,95.3409118652344,0.0,0.0,0.0,13.4399995803833,0.0,0.0,0.0,0.0,0.0,0.134668782353401,0.0,2.22222232818604,0.0,0.937809228897095,0.0,1.0,0.473372787237167,0.0,3.85983943939209,0.0,0.0,0.0,0.0,12.4850835800171,0.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,16.0773506164551,0.0,0.0,0.0,9.1160249710083,4.779700756073,0.0,11.7900638580322,0.716506361961365,13.9834394454956,0.0,0.0,0.0,5.76606512069702,0.0,12.7873115539551,0.0,0.0,0.0,11.3360023498535,2.41790843009949,5.41988611221313,105.840286254883,8.0,8.92353630065918,0.0,0.0,46.4691123962402,0.0,0.5,6.01158380508423,0.0,218.0,0.134668782353401,125.025894165039,0.0,9.0,612.0,0.875347077846527,0.0,3737.89013671875,0.0,0.0,3.41489005088806,5521.00732421875,0.0,0.686536431312561,277.422973632812,0.0,0.0,10.5035638809204,10761.94140625,257.476348876953,0.0,0.0,256.109985351562,0.0,11185.0244140625,0.0,0.0,0.0,5540.1494140625,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.1674957275391,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,17.550178527832,0.0,0.0,0.0,9.85243892669678,0.0,0.0,0.0,0.0,5.49936676025391,13.0620403289795,0.0,0.0,0.850397050380707,0.0,15.9948968887329,0.0,0.537679433822632,0.0,0.0,7.32742929458618,14.6378126144409,0.0640422403812408
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0,0.40824830532074,0.0,0.0,0.0393256060779095,0.0,0.0,0.0,0.0,-0.0309791192412376,1.0,0.0,0.0,16.0,0.0,0.0,,0.0,0.0,0.0816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,,2.25,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,2.0,0.0,0.0,0.0,,0.0,4.28445720672607,0.0,,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,6.49444532394409,0.0,0.0,0.0,0.0,5.24582433700562,0.0,0.333333343267441,0.0,0.0,19.0,0.0,4.88583660125732,0.0,0.0,18.0,0.0,,103.42862701416,0.0,0.0,0.0,89.8000946044922,,0.953506112098694,2.66418385505676,0.0,0.0,0.0,79.2500381469727,0.0,0.0,0.0,80.0299987792969,0.0,27.2843933105469,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30267548561096,32.6699981689453,,0.0,1.27700138092041,0.0,0.0,,0.0,0.200000002980232,0.928863227367401,0.0,1.0,0.0,0.0,0.163299322128296,0.0,0.0653609186410904,1.0,0.0,0.0,0.0,-0.041026946157217
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0735214650630951,0.0,4.44337558746338,0.0,0.0,0.480397492647171,0.0,5.73205089569092,0.0,0.0,-0.39861935377121,3.0,3.65470051765442,0.0,50.0,0.0,0.117924742400646,0.0,0.0,0.0,2.19077062606812,0.0,0.0,0.0,0.0,3.13577365875244,0.0,1.7806499004364,0.0,0.0,1.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.59999990463257,0.0,0.0,0.0,1.0,1.9753086566925,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,1.5,9.23205089569092,0.0,0.0,0.0,4.83012723922729,1.46225047111511,0.0,4.83012723922729,0.0962250456213951,3.73205089569092,0.0,0.0,0.0,1.28867518901825,0.0,2.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,18.504846572876,0.0,0.0,0.0,0.0,19.4545764923096,0.0,0.5,0.0,0.0,62.0,0.0,27.213399887085,0.0,0.0,142.0,0.0,0.0,448.139801025391,0.0,0.0,0.0,479.096496582031,0.0,0.801928579807281,21.9867744445801,0.0,0.0,0.0,650.635986328125,12.0,0.0,0.0,674.049987792969,0.0,650.445617675781,0.0,0.0,0.0,379.755004882812,4.45943164825439,0.0,0.0,6.0,4.30761861801147,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.42104530334473,36.5999984741211,0.0,0.0,3.85773015022278,0.0,0.0,0.0,0.0,1.12487936019897,3.91284251213074,0.0,0.0,0.0245071537792683,0.0,2.34598922729492,0.0,0.330312192440033,0.0,0.0,0.508888065814972,1.61077451705933,-0.364858984947205
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0,0.0,1.72744655609131,0.456179112195969,0.0,-0.0160318668931723,0.0,2.33629703521729,0.225328728556633,0.0,-0.118189662694931,1.0,2.44317555427551,0.0981440246105194,60.0,0.0,0.0720535889267921,0.0,0.0,0.0,0.543313920497894,0.0,0.0,1.31037068367004,0.0,0.594139099121094,0.0,0.425063639879227,0.0,0.0,0.0,11.0769233703613,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.02422142028809,0.0,0.0589255653321743,0.0,0.75,3.32409977912903,0.0,0.0558150969445705,0.0,0.0,0.0,0.0,0.0539997443556786,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,9.84493541717529,0.0,0.0,0.0,6.10906076431274,1.04433107376099,0.0,5.57005214691162,0.0,3.68898367881775,0.0,0.0,0.0,0.20412415266037,0.0,2.84900808334351,0.0,2.38110160827637,0.0,1.74382984638214,0.0,0.0,15.9343976974487,0.0,1.07013893127441,0.0,0.0,15.3815498352051,0.0,0.428571432828903,0.634585499763489,0.0,143.0,0.0,20.2950038909912,0.0,0.0,262.0,0.117851130664349,0.0,606.211242675781,0.0,0.0,0.151374712586403,666.310424804688,0.0,0.967833578586578,17.2950038909912,1.01626551151276,0.0,0.243120849132538,847.530395507812,16.5437164306641,0.16666667163372,0.0,573.070007324219,0.0,654.327941894531,0.0,0.0,0.0,554.610595703125,4.70043992996216,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,1.21644043922424,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,7.68904685974121,17.0699996948242,0.0,0.0,3.95189094543457,0.0,2.62074136734009,0.0,2.0,0.425910323858261,2.96202850341797,1.0,1.59054148197174,0.0,0.0,1.61036562919617,1.0,0.41605669260025,2.0,1.0,0.0382757559418678,1.02552545070648,-0.17573007941246
-InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,0.272967100143433,0.0,10.575098991394,6.94144344329834,0.0,-0.219470143318176,0.0,17.9087390899658,4.91856336593628,0.0,0.23560830950737,1.0,26.2441005706787,3.38395380973816,240.0,0.0,-0.0485673546791077,0.0,1.0,2.0,6.50152826309204,0.0,0.0,31.6506214141846,0.0,10.8333721160889,9.53602313995361,14.6406936645508,0.0,3.0,0.0,35.3107643127441,0.0,0.0,0.0,2.0,0.0,0.0,0.0,14.6319446563721,0.0,0.0721687823534012,0.0,1.0,6.95155715942383,1.43938672542572,0.366010159254074,1.09162104129791,0.0,0.0,0.0,0.80411422252655,0.0,0.0,85.0,0.0,2.0,0.0,0.0,0.0,31.7000961303711,0.0,0.0,0.0,20.9625301361084,3.996497631073,0.0,19.643497467041,0.321975260972977,17.206615447998,0.0,0.0,0.0,1.86477935314178,0.0,14.3236303329468,0.0,8.10690975189209,1.0,11.5602998733521,0.55756676197052,7.92202663421631,64.4323120117188,5.0,8.4569091796875,0.0,0.0,54.7266731262207,0.0,0.5,6.21558332443237,0.0,1757.0,0.0,81.3277893066406,0.0,3.0,8301.0,0.0721687823534012,0.0,3620.32958984375,2.0,0.0,0.508357048034668,4396.54541015625,0.0,0.8490149974823,97.0793228149414,0.0,0.0,1.22368335723877,6668.5380859375,96.7215347290039,0.0,0.0,6757.08984375,0.0,7427.69482421875,0.0,0.0,0.0,6595.490234375,6.45943164825439,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,3.0,5.09344291687012,0.0,0.0,0.0,4.04143524169922,0.0,2.31898379325867,0.0,0.0,0.0,5.0,1.10520946979523,4.0,4.0,0.0,14.0,0.0,0.0,0.0,4.0,27.2856616973877,104.139999389648,0.0,0.0,17.0294246673584,0.0,0.0,0.0,0.0,2.52933573722839,14.3354663848877,1.0,0.0,0.224923878908157,0.0,11.668119430542,7.0,0.893446266651154,0.0,13.0,1.06487166881561,9.41854858398438,-0.343497186899185
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,0.0,3.33378648757935,0.889413416385651,0.0,-0.0224696286022663,0.0,5.4429349899292,0.434356480836868,0.0,-0.168950691819191,0.0,7.34114503860474,0.11242251843214,68.0,0.25,0.0194336883723736,0.0,0.0,4.0,1.95765221118927,0.0,0.0,5.24148273468018,0.0,2.62753510475159,0.0,3.17249298095703,0.0,0.0,0.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.67999982833862,0.0,0.0,0.0,0.5,2.02040815353394,0.0,0.015625,0.0,0.0,0.0,0.0,0.0864933356642723,0.0,0.0,25.0,2.0,0.0,0.0,0.0,0.0,10.8783149719238,2.0,0.0,0.0,6.54011106491089,1.04196584224701,0.0,5.58067274093628,0.0,5.30288314819336,0.0,0.0,0.0,0.536491930484772,0.0,4.02093982696533,0.0,9.12546539306641,2.0,2.23224329948425,0.0,0.0,45.5709915161133,0.0,1.30823826789856,0.0,0.0,22.1393203735352,0.0,0.333333343267441,0.438459068536758,0.0,132.0,0.0,35.9462699890137,0.0,0.0,272.0,0.0,0.0,1059.82678222656,6.0,0.16666667163372,0.0370370373129845,1238.884765625,0.0,0.576616287231445,64.5110931396484,0.0,0.0,0.200526431202888,1739.90417480469,65.2825164794922,0.0,0.0,14.0600004196167,0.0,1806.13317871094,0.0,0.0,0.0,1119.21826171875,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.4300012588501,47.5800018310547,0.0,0.0,4.71500062942505,2.0,0.0,0.0,0.0,0.691946685314178,3.74139356613159,0.0,0.0,0.0,0.0,3.1923041343689,0.0,0.327585756778717,0.0,0.0,0.302450954914093,1.89992594718933,-0.0217668302357197
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,0.0,0.9112309217453,0.31221878528595,0.0,-0.0687946006655693,,1.44181478023529,0.156109392642975,0.0,0.0711429193615913,1.0,1.50505578517914,0.0,44.0,0.5,-0.0753641799092293,,0.0,0.0,0.319594204425812,0.0,0.0,2.30940103530884,0.0,0.436083346605301,0.0,0.312823891639709,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.625,0.0,0.0,0.0,1.0,6.40000009536743,0.56462162733078,0.0,0.0,0.0,0.0,,0.0,0.0,,10.0,0.0,2.0,0.0,,0.0,8.85337162017822,0.0,,,5.05774927139282,1.0206207036972,0.0,4.533371925354,0.0,2.18682599067688,0.0,,,0.0,,1.76289176940918,,0.25,0.0,1.05156683921814,0.0,0.0,14.0433835983276,0.0,0.38490018248558,0.0,,11.910008430481,,0.5,0.0,0.0,92.0,0.0,14.5465745925903,0.0,0.0,172.0,0.0,,407.586578369141,0.0,0.0,0.0,416.618988037109,,0.649043023586273,12.4358568191528,0.0,0.0,0.0,466.690612792969,13.7676706314087,0.0,,466.049987792969,0.0,382.606018066406,0.0,0.0,0.0,350.302978515625,4.45943164825439,,,2.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,1.41421353816986,0.0,0.0,0.0,1.78885436058044,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,2.0,6.76601696014404,73.129997253418,,0.0,3.50262451171875,0.0,0.0,,0.0,0.465148359537125,2.65129017829895,0.0,1.0,0.0,0.0,1.0654159784317,4.0,0.231049239635468,1.0,2.0,0.0,0.751200199127197,-0.0617987066507339
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0,1.0,2.71277952194214,1.63413548469543,0.0,-0.0196422412991524,0.0,4.74967050552368,0.999377191066742,0.0,-0.00350326765328646,0.0,6.65723514556885,0.612310349941254,84.0,7.91333341598511,-0.00234738457947969,0.0,0.0,0.0,1.08164691925049,0.0,0.0,15.7143325805664,0.0,1.71307837963104,0.0,2.01303863525391,0.0,2.0,0.0,10.1730108261108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.78559994697571,0.0,0.0625,0.0,1.0,1.55555558204651,0.5,0.148308381438255,0.0,0.0,0.0,0.0,0.219811335206032,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,10.4138488769531,0.0,0.0,0.0,7.2708568572998,1.04994332790375,0.0,6.75483989715576,0.0,5.88070917129517,0.0,0.0,0.0,0.348110347986221,0.0,5.32672452926636,0.0,6.08364343643188,3.0,4.28990125656128,0.0,0.0,16.9089260101318,1.0,3.15757918357849,0.0,0.0,18.2731170654297,0.0,0.5,2.24770522117615,0.0,164.0,0.0,26.7710227966309,0.0,0.0,317.0,0.0962250456213951,0.0,967.853759765625,4.0,0.0,0.315235257148743,1185.08459472656,0.0,0.723794162273407,26.8269233703613,0.0,0.0,0.563661098480225,1754.79528808594,23.4911079406738,0.0,0.0,574.030029296875,0.0,1629.07995605469,0.0,0.0,0.0,1168.42150878906,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,1.0,8.06467533111572,34.1399993896484,0.0,0.0,4.95056247711182,0.0,0.0,0.0,0.0,0.440610438585281,3.84061884880066,0.0,0.0,0.0,0.0,3.05057907104492,0.0,0.0636431500315666,0.0,3.0,0.0984654203057289,2.39064002037048,-0.00506223505362868
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,0.0,1.06903564929962,0.282349407672882,0.0,0.0642147287726402,0.0,1.44280898571014,0.11538390815258,0.0,3.78514705516864e-05,1.0,1.40829122066498,0.0498786605894566,46.0,2.06597971916199,-0.174739584326744,0.0,0.0,1.0,0.225358620285988,0.0,0.0,1.63299322128296,0.0,0.225064158439636,0.0,0.178404599428177,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.63888883590698,0.0,0.0,0.0,1.0,5.32544374465942,0.646330416202545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,2.0,0.0,0.0,0.0,9.39734077453613,0.0,0.0,0.0,5.75674867630005,0.402368932962418,0.0,4.07651567459106,0.0,3.00160050392151,0.0,0.0,0.0,0.117851130664349,0.0,2.02360343933105,0.0,0.0,0.0,1.17846834659576,0.0,0.0,23.1161251068115,0.0,0.392258912324905,0.0,0.0,15.1941165924072,0.0,0.5,0.201184466481209,0.0,129.0,0.0,16.9689559936523,0.0,0.0,226.0,0.0,0.0,456.827606201172,0.0,0.0,0.0,463.085052490234,0.0,0.578574657440186,18.7361164093018,0.0,0.0,0.0,498.934692382812,17.660062789917,0.0,0.0,309.070007324219,0.0,484.420928955078,0.0,0.0,0.0,398.725006103516,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.1066370010376,85.4899978637695,0.0,0.0,3.80386161804199,0.0,0.333333343267441,0.0,0.0,0.115432038903236,2.1770658493042,0.0,1.41421353816986,0.0,0.0,1.14799833297729,4.0,0.361013442277908,2.0,4.0,0.0141421351581812,0.580456912517548,-0.197442963719368
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.0,0.288675129413605,0.0,0.0,0.121631443500519,0.0,0.288675129413605,0.0,0.0,-0.0234279092401266,0.0,0.0,0.0,20.0,0.0,-0.00818125810474157,0.0,1.0,0.0,0.0322748608887196,0.0,0.0,0.5,0.0,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.0,5.33333349227905,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,2.77005553245544,0.40824830532074,0.0,2.18252205848694,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,7.90892601013184,0.0,0.0,0.0,0.0,6.16246128082275,0.0,0.5,0.0,0.0,31.0,0.0,7.21349287033081,0.0,0.0,32.0,0.0,0.0,139.028106689453,0.0,0.0,0.0,124.140464782715,0.0,0.56314617395401,3.49827718734741,0.0,0.0,0.0,112.48445892334,2.49827718734741,0.0,0.0,114.029998779297,0.0,67.5381774902344,0.0,0.0,0.0,37.2463722229004,3.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.56256866455078,53.310001373291,0.0,0.0,1.67351281642914,0.0,0.0,0.0,0.0,0.0456435456871986,0.738165259361267,0.0,0.0,0.0,0.0,0.281056076288223,2.0,0.251423269510269,0.0,1.0,0.0,0.136718511581421,-0.215733915567398
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.20412415266037,0.0,0.0,-0.00539234094321728,0.0,0.0,0.0,0.0,-0.000477831112220883,0.0,0.0,0.0,22.0,0.5,0.0,0.0,1.0,0.0,0.117851130664349,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,1.0,0.0,0.0,0.0,0.5,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,3.69867062568665,0.0,0.0,0.0,2.4318516254425,0.20412415266037,0.0,1.85162401199341,0.0,0.985598564147949,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,0.288675129413605,0.0,5.66418409347534,0.0,0.333333343267441,0.0,0.0,25.0,0.20412415266037,3.33209204673767,0.0,0.0,17.0,0.0,0.0,135.374816894531,0.0,0.0,0.0,138.872116088867,0.0,0.524813115596771,2.33209204673767,0.0,0.0,0.0,82.7509536743164,0.0,0.0,0.0,149.009994506836,0.0,45.460277557373,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,3.3998122215271,12.5299997329712,0.0,0.0,2.04798078536987,0.0,0.0,0.0,0.0,0.117851130664349,1.36359012126923,0.0,0.0,0.0,0.0,0.6910440325737,2.0,0.174689188599586,0.0,2.0,0.0,0.235702261328697,-0.0814744234085083
-InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,0.0,0.0,3.80492401123047,1.99297702312469,0.0,-0.14299750328064,0.0,5.63974189758301,1.20165264606476,0.0,0.271440804004669,0.0,7.31143283843994,0.592748403549194,128.0,7.87924528121948,-0.275226891040802,0.0,2.0,2.0,1.75221383571625,0.0,0.0,17.9404563903809,0.0,2.43548846244812,0.0,2.45727324485779,0.0,0.0,0.0,19.7530860900879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.27392292022705,0.0,0.144337564706802,0.0,1.0,5.04166650772095,0.0,0.124648496508598,0.365148365497589,0.0,0.0,0.0,0.174257785081863,0.0,0.0,37.0,0.0,0.0,0.0,0.0,0.0,17.8111896514893,0.0,0.0,0.0,12.0797185897827,1.54731369018555,0.0,10.6500368118286,0.0,9.04504299163818,0.0,0.0,0.0,0.393634557723999,0.0,7.21736097335815,0.0,8.46354866027832,1.0,5.20992040634155,0.0,0.0,43.4688911437988,0.0,3.62571668624878,0.0,0.0,33.2286758422852,0.0,0.5,2.42630624771118,0.0,506.0,0.0,48.5159873962402,0.0,0.0,1567.0,0.144337564706802,0.0,1696.92907714844,3.0,0.0,0.23814482986927,1962.47912597656,0.0,0.866649687290192,55.266788482666,0.0,0.333333343267441,0.378629595041275,2656.654296875,53.2008895874023,0.0,0.0,1801.06994628906,0.0,2578.22412109375,0.0,0.0,0.0,2272.59008789062,5.64385604858398,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.52930331230164,0.0,0.0,0.0,1.52181828022003,0.0,0.0,0.0,0.0,0.0,6.0,0.0,2.0,3.0,0.0,7.0,0.0,0.0,0.0,3.0,15.6464872360229,59.9199981689453,0.0,0.0,9.41832828521729,0.0,0.25,0.0,1.0,0.902124762535095,7.37874698638916,1.0,0.0,0.0,0.0,5.28177499771118,2.0,0.675301373004913,1.0,6.0,0.148626267910004,3.83609008789062,-0.313986122608185
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,0.0,0.985598564147949,0.362776964902878,0.0,-0.0189683251082897,0.0,1.1148077249527,0.123588941991329,0.0,-0.00091782386880368,0.0,1.04044008255005,0.0293697491288185,44.0,3.30192732810974,-0.0146265085786581,0.0,0.0,0.0,0.249988168478012,0.0,0.0,5.65685415267944,0.0,0.221938207745552,0.0,0.187363892793655,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.75,2.28571438789368,0.142857149243355,0.0277777779847383,0.0,0.0,0.0,0.0,0.0263114888221025,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,7.39734125137329,0.0,0.0,0.0,4.86370325088501,0.40824830532074,0.0,3.70324802398682,0.0,3.12102699279785,0.0,0.0,0.0,0.0,0.0,2.04798078536987,0.0,0.333333343267441,0.0,1.47140455245972,0.0,0.0,12.2689142227173,0.0,0.902368903160095,0.0,0.0,11.439302444458,0.0,0.428571432828903,0.402368932962418,0.0,100.0,0.0,13.3289251327515,0.0,0.0,125.0,0.0,0.0,401.396759033203,2.0,0.0,0.0833333358168602,435.878631591797,0.0,0.81072610616684,12.9931087493896,0.0,0.0,0.117851130664349,523.676513671875,7.66073846817017,0.0,0.0,166.039993286133,0.0,417.347869873047,0.0,0.0,0.0,187.634796142578,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.11207675933838,61.689998626709,0.0,0.0,2.70115494728088,0.0,0.200000002980232,0.0,1.0,0.157868936657906,1.74996447563171,0.0,0.0,0.0,0.0,1.1018134355545,0.0,0.0554909333586693,1.0,0.0,0.0,0.596823811531067,0.01047417614609
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.492799282073975,0.268005818128586,0.0,-0.0484479926526546,0.0,0.594861328601837,0.0486815720796585,0.0,0.0549362823367119,1.0,0.492799282073975,0.0111111113801599,34.0,3.96540641784668,-0.0238798297941685,0.0,1.0,0.0,0.0977283865213394,0.0,0.0,0.0,0.0,0.0966604053974152,0.0,0.0719123482704163,0.0,2.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0304290316998959,0.333333343267441,0.0,0.0,0.0,0.0136082759127021,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,0.0,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.0,1.59538793563843,0.0,0.0,0.0,1.10517168045044,0.0,0.0,10.2689142227173,0.0,0.348461717367172,0.0,0.0,9.96519756317139,0.0,0.400000005960464,0.144337564706802,0.0,60.0,0.0,11.2696714401245,0.0,0.0,64.0,0.0,0.0,265.990264892578,0.0,0.0,0.102062076330185,278.521118164062,0.0,0.566416203975677,8.9372091293335,0.0,0.0,0.0721687823534012,310.947265625,3.83036923408508,0.0,0.0,140.039993286133,0.0,212.722015380859,0.0,0.0,0.0,67.0353469848633,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27983808517456,41.9000015258789,0.0,0.0,2.31988120079041,0.0,0.0,0.0,0.0,0.0577350258827209,1.38356494903564,0.0,1.0,0.0,0.0,0.839112281799316,2.0,0.147481873631477,1.0,2.0,0.0,0.471429884433746,-0.055682860314846
-InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.0,0.0,4.01954030990601,3.06801581382751,0.0,-0.00281117693521082,0.0,7.39984464645386,2.0545871257782,0.0,0.000320661813020706,0.0,11.6416597366333,1.42765092849731,126.0,14.7317943572998,0.00028612109599635,0.0,0.0,0.0,1.97703003883362,0.0,0.0,31.6515140533447,0.0,3.1658251285553,0.0,4.2437629699707,0.0,0.0,0.0,13.4399995803833,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0625,6.0,1.0,1.92627823352814,0.0,0.181236639618874,0.0,0.0,0.0,0.0,0.351989060640335,0.0,0.0,41.0,0.0,0.0,0.0,0.0,0.0,13.9743270874023,0.0,0.0,0.0,10.3264999389648,1.36056053638458,0.0,9.64627647399902,0.0,9.15354824066162,0.0,0.0,0.0,0.477210491895676,0.0,8.43563365936279,0.0,14.6705207824707,9.0,7.48173332214355,0.0,0.0,21.0,0.0,5.74008941650391,0.0,0.0,25.0,0.0,0.5,4.6350245475769,0.0,364.0,0.0,38.0,0.0,0.0,804.0,0.0962250456213951,0.0,1844.74450683594,3.0,0.0,0.406472027301788,2306.74072265625,0.0,0.969595849514008,41.0,0.0,0.0,0.912756025791168,3559.85278320312,36.0,0.0,0.0,1261.0,0.0,3717.02465820312,0.0,0.0,0.0,3124.2216796875,5.39231729507446,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.06503129005432,0.0,0.0,0.0,2.37477493286133,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,0.0,12.1103658676147,0.0,0.0,0.0,7.68317461013794,0.0,0.0,0.0,0.0,0.76678729057312,6.19606637954712,0.0,0.0,0.0,0.0,5.10177755355835,1.0,0.00472608953714371,0.0,2.0,0.20729698240757,4.08301877975464,-5.5544118367834e-05
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,0.0,1.58205497264862,0.451580822467804,0.0,0.0137566467747092,0.0,1.86607563495636,0.204993769526482,0.0,-0.0244550108909607,1.0,1.84254634380341,0.0797359496355057,54.0,3.30192732810974,-0.0171169266104698,0.0,0.0,0.0,0.466725438833237,0.0,0.0,5.65685415267944,0.0,0.422864824533463,0.0,0.346078842878342,0.0,0.0,0.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.88888883590698,0.0,0.0,0.0,1.0,2.77777767181396,0.125,0.0277777779847383,0.0,0.0,0.0,0.0,0.0248451996594667,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,8.97469139099121,0.0,0.0,0.0,5.77438688278198,0.606493055820465,0.0,4.57458591461182,0.0,3.91745018959045,0.0,0.0,0.0,0.117851130664349,0.0,2.49884915351868,0.0,0.333333343267441,0.0,1.73876953125,0.0,0.0,14.6289024353027,0.0,1.1175240278244,0.0,0.0,13.9654760360718,0.0,0.5,0.706875443458557,0.0,138.0,0.0,16.8826694488525,0.0,0.0,210.0,0.0,0.0,511.828674316406,2.0,0.0,0.0833333358168602,564.584716796875,0.0,0.826484978199005,17.3254795074463,0.0,0.0,0.107038088142872,705.663391113281,11.9931087493896,0.0,0.0,229.050003051758,0.0,620.398010253906,0.0,0.0,0.0,358.952758789062,4.58496236801147,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.15470051765442,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.46753835678101,62.0999984741211,0.0,0.0,3.28094267845154,0.0,0.16666667163372,0.0,0.0,0.249071195721626,2.21294140815735,0.0,0.894427180290222,0.0,0.0,1.45126187801361,0.0,0.08992038667202,2.0,0.0,0.0333333350718021,0.776368796825409,-0.021353542804718
-InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.0,0.0,2.898118019104,1.43304240703583,0.0,-0.178406208753586,0.0,5.16036033630371,0.812445163726807,0.0,0.191740557551384,3.0,8.11326122283936,0.452179193496704,102.0,5.13504266738892,0.00221714284271002,0.0,0.0,0.0,1.08203196525574,0.0,0.0,11.8415718078613,0.0,1.5310800075531,0.0,1.96647226810455,0.670820415019989,1.0,0.0,10.8800001144409,0.0,0.0,0.0,0.0,0.0,0.335410207509995,0.0,3.74609780311584,0.0,0.0,0.0,0.75,1.86555624008179,0.200000002980232,0.312860637903214,0.0,0.0,0.0,0.0,0.475481152534485,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.766309440135956,11.568549156189,0.0,0.0,0.0,8.25401973724365,1.28645730018616,0.0,7.90294790267944,0.0,5.72209024429321,0.0,0.0,0.0,0.437474399805069,0.0,5.15855836868286,0.0,6.08364343643188,0.0,4.21790742874146,0.0,0.0,19.6289024353027,0.0,2.47045612335205,0.866025388240814,0.0,22.1598510742188,0.0,0.428571432828903,1.45665061473846,0.0,217.0,0.5,24.3254795074463,0.0,0.0,461.0,0.0,0.0,1128.74523925781,0.0,0.0,0.803452134132385,1425.11242675781,0.0,0.605513274669647,33.3458671569824,0.0,0.0,1.49169266223907,1714.06115722656,36.8404197692871,0.0,0.0,817.049987792969,0.0,2004.92431640625,0.0,0.0,0.0,1800.02136230469,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.47812843322754,43.1699981689453,0.0,0.0,6.05378532409668,0.0,0.0,0.0,0.0,0.621719896793365,4.88131093978882,0.0,0.0,0.0,0.0,2.81718921661377,6.0,0.514885008335114,0.0,3.0,0.138439759612083,2.12561440467834,-0.217502370476723
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,0.0,0.606493055820465,0.217594742774963,0.0,0.0732554718852043,0.0,0.997890949249268,0.0920976400375366,0.0,-0.0329196527600288,0.0,0.747890949249268,0.0481125228106976,38.0,1.31037068367004,-0.000557592196855694,0.0,1.0,0.0,0.279811501502991,0.0,0.0,2.70160007476807,0.0,0.282820582389832,0.0,0.171958014369011,0.0,1.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0,0.0,0.75,7.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,1.0,0.0,0.0,7.98312759399414,0.0,0.0,0.0,4.66390228271484,0.696923434734344,0.0,3.87694931030273,0.0,1.9242502450943,0.0,0.0,0.0,0.0,0.0,1.47517478466034,0.0,0.5,0.0,0.667497277259827,0.0,0.0,11.5489377975464,1.0,0.25,0.0,0.0,9.99627590179443,0.0,0.428571432828903,0.16666667163372,0.0,96.0,0.0,11.7707452774048,0.0,0.0,142.0,0.0,0.0,383.222290039062,0.0,0.0,0.0,372.921264648438,0.0,0.709622085094452,9.32836818695068,0.0,0.0,0.0,387.230529785156,9.66045951843262,0.0,0.0,439.019989013672,0.0,304.986999511719,0.0,0.0,0.0,274.275939941406,4.32192802429199,0.0,0.0,2.0,0.650697648525238,0.0,0.0,0.0,0.0,1.0,2.80534768104553,0.0,0.0,0.0,2.44948983192444,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,6.59251737594604,26.2999992370605,0.0,0.0,3.42992234230042,0.0,0.0,0.0,0.0,0.467173844575882,2.5696587562561,2.0,0.0,0.0,0.0,0.937087059020996,3.0,0.273057341575623,0.0,2.0,0.0,0.544130742549896,-0.176942571997643
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.00269974628463387,1.0,4.50703191757202,1.01451373100281,1.0,-0.133136212825775,0.0,4.44344043731689,0.604545474052429,1.0,0.298081129789352,0.0,5.24973821640015,0.34177154302597,104.0,1.31037068367004,-0.279452115297318,0.0,0.0,0.0,0.806065320968628,0.0,0.0,5.87101554870605,0.0,0.953585743904114,0.458566069602966,0.902746856212616,0.0,0.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.40582704544067,0.0,0.113077633082867,0.0,0.833333313465118,4.25,0.512992799282074,0.107108667492867,0.75394743680954,0.0,0.0,0.0,0.111772589385509,0.0,0.0,26.0,0.0,1.0,0.0,0.0,0.0,14.9138488769531,0.0,0.0,0.0,9.26987552642822,2.60760712623596,0.0,9.51916122436523,0.288675129413605,6.87029600143433,0.0,0.0,0.0,0.86237245798111,0.0,4.6957893371582,0.0,3.38654565811157,0.0,3.31979608535767,0.20412415266037,1.34123075008392,34.8117256164551,0.0,2.4961793422699,0.0,0.0,29.0190601348877,0.0,0.454545468091965,1.60859644412994,0.0,353.0,0.0,48.0468826293945,0.0,1.0,894.0,0.235702261328697,0.0,990.612731933594,4.0,0.0,0.287457466125488,1159.65246582031,0.0,,39.6226654052734,0.0,0.0,0.464041620492935,1606.17761230469,36.2425765991211,0.0,0.0,245.110000610352,0.0,1282.30590820312,0.0,0.0,0.0,1200.443359375,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,10.1042881011963,132.679992675781,0.0,0.0,5.70082187652588,0.0,0.5,0.0,0.0,0.520062506198883,4.18003606796265,1.0,0.338061690330505,0.0134987309575081,0.0,2.70586347579956,3.0,0.809455096721649,1.0,0.0,0.0454271920025349,1.82236266136169,-0.431308269500732
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,0.0,3.06982517242432,2.48183035850525,0.0,0.0984530672430992,0.0,5.29395484924316,1.46552443504333,0.0,-0.0228299684822559,1.0,8.15641498565674,0.995282053947449,86.0,3.96540641784668,-0.199142158031464,0.0,0.0,3.0,2.3341372013092,0.0,0.0,6.87156677246094,0.0,3.6075336933136,0.730296730995178,4.68471479415894,0.0,2.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.34911251068115,0.0,0.0372678004205227,0.0,0.75,2.48828125,0.25,0.184332758188248,0.0,1.0,0.0,0.0,0.278502225875854,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,11.9222850799561,0.0,0.0,0.0,7.39966535568237,2.35380864143372,0.0,7.7590389251709,0.353553384542465,5.42431783676147,0.0,0.0,0.0,0.36982524394989,0.0,4.68657207489014,0.0,4.24264049530029,0.0,3.92355966567993,0.0,1.15470051765442,47.1749382019043,2.0,2.06961703300476,0.0,0.0,27.6350154876709,0.0,0.428571432828903,1.42892241477966,0.0,183.0,0.0,75.3890151977539,0.0,1.0,405.0,0.0641500279307365,0.0,1417.59130859375,0.0,0.0,0.347716152667999,1673.32006835938,0.0,0.860360383987427,42.1041107177734,0.0,0.0,0.615596115589142,2364.078125,39.1493873596191,0.0,0.0,385.070007324219,0.0,2060.90991210938,0.0,0.0,0.0,1696.76635742188,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,11.1137495040894,62.6800003051758,0.0,0.0,6.59340715408325,0.0,0.0,0.0,0.0,3.56898164749146,7.77732419967651,2.0,0.0,0.892755091190338,0.0,4.03246784210205,0.0,0.43500217795372,0.0,2.0,0.149249538779259,3.24216198921204,-0.228622242808342
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,-0.00858001224696636,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.0,0.0,0.0,0.0,2.33209204673767,0.0,0.5,0.0,0.0,6.0,0.0,1.33209192752838,0.0,0.0,4.0,0.0,0.0,46.7352104187012,0.0,0.0,0.0,32.2418594360352,0.0,0.850923895835876,0.0,0.0,0.0,0.0,13.6452150344849,0.0,0.0,0.0,58.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.15432047843933,20.2299995422363,0.0,0.0,1.02333450317383,0.0,0.0,0.0,0.0,0.0,0.31622776389122,0.0,0.0,0.0,0.0,0.0,2.0,0.0836360454559326,0.0,1.0,0.0,0.0,-0.0332380123436451
-InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.0263523142784834,0.0,6.14030265808105,2.1889111995697,0.0,-0.023308115079999,0.0,9.12922191619873,1.39405238628387,0.0,0.0416607372462749,1.0,10.1778497695923,0.880340337753296,134.0,6.79064464569092,0.0394603759050369,0.0,2.0,0.0,2.33882617950439,0.0,0.0,17.0301761627197,0.0,3.05313563346863,2.16097092628479,3.0152735710144,0.0,2.0,0.0,19.7530860900879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.93499994277954,0.0,0.127240225672722,0.0,0.5,3.70408153533936,1.28049027919769,0.225366085767746,1.90000247955322,0.0,0.0,0.0,0.301487296819687,0.0,0.0,46.0,0.0,2.0,1.0,0.0,0.0,18.1898708343506,0.0,0.0,0.0,11.9012327194214,2.11449432373047,0.0,10.8681240081787,0.117851130664349,10.0932712554932,0.0,0.0,0.0,0.975561857223511,0.0,7.70803689956665,0.0,7.17539262771606,3.0,5.21671295166016,0.16666667163372,2.47687101364136,30.0068016052246,1.0,3.9629693031311,0.0,0.0,30.1552925109863,0.0,0.333333343267441,2.98981118202209,0.0,396.0,0.0,45.8666915893555,0.0,1.0,1297.0,0.19245009124279,0.0,1778.20104980469,0.0,0.0,0.383276641368866,2116.36743164062,0.0,0.67370331287384,55.0207138061523,0.0,0.200000002980232,0.594116032123566,3054.9130859375,53.9104270935059,0.0,0.0,1900.06994628906,0.0,3172.7265625,0.0,0.0,0.0,3077.3896484375,5.64385604858398,0.0,0.0,1.0,0.200000002980232,0.0,0.0,0.0,0.0,2.0,3.2093026638031,0.0,0.0,0.0,3.49456715583801,0.0,0.63245552778244,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,4.0,0.0,0.0,0.0,2.0,14.2337827682495,96.3000030517578,0.0,0.0,8.3823356628418,0.0,0.0,0.0,0.0,1.03051054477692,6.64001226425171,3.0,0.0,0.0395284704864025,0.0,5.20849990844727,5.0,0.852550268173218,0.0,6.0,0.255121737718582,3.59655332565308,-0.433201193809509
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,0.0,1.75930559635162,0.940455734729767,0.0,-0.0049479310400784,0.0,2.1989119052887,0.453038930892944,0.0,-0.000353586976416409,0.0,2.88035488128662,0.220227867364883,70.0,9.90748405456543,0.00011701703624567,0.0,0.0,0.0,0.607122421264648,0.0,0.0,14.0599384307861,0.0,0.66037505865097,0.0,0.709639012813568,0.0,0.0,0.0,10.5155553817749,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.67999982833862,0.0,0.0,0.0,0.800000011920929,2.75,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0598527938127518,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,9.96625518798828,0.0,0.0,0.0,6.75402021408081,0.910683631896973,0.0,6.03990364074707,0.0,4.7876935005188,0.0,0.0,0.0,0.0833333358168602,0.0,3.51453518867493,0.0,1.89484846591949,2.0,3.00613451004028,0.0,0.0,14.7199764251709,0.0,1.83991479873657,0.0,0.0,15.3323707580566,0.0,0.444444447755814,1.04034233093262,0.0,200.0,0.0,20.6647415161133,0.0,0.0,315.0,0.0,0.0,862.495239257812,4.0,0.111111111938953,0.16666667163372,973.666687011719,0.0,0.760548710823059,18.6647415161133,0.0,0.0,0.262891709804535,1273.98278808594,12.3323707580566,0.0,0.0,547.02001953125,0.0,1134.39038085938,0.0,0.0,0.0,750.532104492188,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,7.77350282669067,52.0400009155273,0.0,0.0,4.47008466720581,0.0,0.0,0.0,0.0,0.359116762876511,3.24401688575745,0.0,0.0,0.0,0.0,2.15470051765442,0.0,0.0307658463716507,0.0,0.0,0.0277777779847383,1.35113930702209,-0.0100592700764537
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0402007550001144,0.0,14.4179229736328,5.0102219581604,0.0,-0.0484974086284637,0.0,21.3481788635254,3.15249872207642,0.0,-0.193183839321136,0.0,32.1558609008789,2.10343360900879,326.0,9.36526298522949,-0.0436845421791077,0.0,0.0,0.0,4.7367959022522,4.0,0.0,37.7282447814941,0.0,5.80765914916992,0.0,7.16057634353638,0.0,2.0,0.0,47.478458404541,0.0,0.0,2.0,0.0,0.0,0.0,0.0,17.8752002716064,0.0,0.0,0.0,0.928571403026581,10.52734375,10.797119140625,0.125863581895828,0.0,0.0,0.0,0.0,0.275738030672073,0.0,0.0,110.0,0.0,6.0,0.0,0.0,0.0,42.8607139587402,0.0,0.0,0.0,26.7500953674316,8.81057643890381,0.0,28.9362106323242,1.15470051765442,21.4594135284424,0.0,0.0,0.0,2.54207372665405,0.0,17.9481086730957,0.0,0.0,6.0,15.1876564025879,0.524377405643463,0.0,97.0624465942383,0.0,10.9210119247437,0.0,0.0,103.401390075684,0.0,0.481481492519379,9.35339832305908,0.0,2634.0,0.0,131.952713012695,0.0,0.0,17325.0,0.0,0.0,5111.92529296875,14.0,0.0476190485060215,0.33791571855545,6165.72900390625,0.0,0.917803466320038,144.746276855469,0.868474066257477,0.0,0.937020421028137,9326.4580078125,158.181365966797,0.0,0.0,4263.259765625,0.0,10151.154296875,0.0,0.0,0.0,9572.197265625,6.85798120498657,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.0,6.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,30.2115345001221,426.420013427734,0.0,0.0,18.6347312927246,0.0,1.29482793807983,0.0,2.0,2.83245873451233,15.2974863052368,0.0,0.0,0.129261121153831,0.0,10.2356443405151,0.0,1.35550630092621,2.0,0.0,0.539522230625153,7.05727195739746,-0.485535621643066
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,0.0,2.98060655593872,1.76880323886871,0.0,-0.0105001097545028,0.0,4.43136072158813,0.912832200527191,0.0,-0.000790099904406816,0.0,6.58400583267212,0.575890302658081,114.0,17.5260677337646,6.42779696136131e-06,0.0,0.0,0.0,1.07362878322601,0.0,0.0,27.5189113616943,0.0,1.43117260932922,0.0,1.76343166828156,0.0,4.0,0.0,16.84375,0.0,0.0,2.0,0.0,0.0,0.0,0.0,7.71349859237671,0.0,0.0,0.0,1.0,4.30839014053345,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.087630569934845,0.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,15.5267333984375,0.0,0.0,0.0,10.6310300827026,1.47713649272919,0.0,9.63720607757568,0.0,7.81453371047974,0.0,0.0,0.0,0.16666667163372,0.0,6.16699028015137,0.0,6.25644588470459,4.0,5.49236536026001,0.0,0.0,23.079963684082,0.0,3.44690561294556,0.0,0.0,24.498556137085,0.0,0.5,2.60947561264038,0.0,360.0,0.0,33.9971122741699,0.0,0.0,1026.0,0.0,0.0,1723.1337890625,4.0,0.300000011920929,0.25,2014.00524902344,0.0,0.815408170223236,33.9971122741699,0.0,0.0,0.394337564706802,2779.34350585938,30.498556137085,0.0,0.0,1219.03002929688,0.0,2867.443359375,0.0,0.0,0.0,2584.720703125,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,3.0,8.0,0.0,0.0,1.0,0.0,0.0,0.0,12.0829038619995,75.8899993896484,0.0,0.0,7.04145193099976,0.0,0.0,0.0,0.0,0.58828341960907,5.19636726379395,0.0,0.0,0.0,0.0,3.57229280471802,0.0,0.0644989758729935,0.0,0.0,0.0625,2.43646693229675,-0.0209264773875475
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,0.0,0.492799282073975,0.182514071464539,0.0,-0.00998873449862003,0.0,0.594861328601837,0.0500000007450581,0.0,-0.00680893799290061,0.0,0.20412415266037,0.0,30.0,4.24264049530029,-0.000807843811344355,0.0,0.0,0.0,0.208113878965378,0.0,0.0,2.82842707633972,0.0,0.238415777683258,0.0,0.0500000007450581,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.34375,0.0,0.125,0.0,1.0,1.1851851940155,0.0,0.0559016987681389,0.0,0.0,0.0,0.0,0.025000000372529,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,5.11288404464722,0.0,0.0,0.0,3.4318516254425,0.20412415266037,0.0,2.55873084068298,0.0,2.05209517478943,0.0,0.0,0.0,0.0,0.0,1.41861128807068,0.0,0.0,0.0,0.492799282073975,0.0,0.0,8.13445663452148,0.0,0.20412415266037,0.0,0.0,7.719651222229,0.0,0.5,0.0,0.0,44.0,0.0,8.66446208953857,0.0,0.0,43.0,0.144337564706802,0.0,275.244934082031,0.0,0.0,0.102062076330185,290.658325195312,0.0,0.903590798377991,4.99655437469482,0.0,0.0,0.102062076330185,332.517974853516,2.66418385505676,0.0,0.0,214.020004272461,0.0,123.924812316895,0.0,0.0,0.0,50.3468284606934,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,4.22285413742065,32.5900001525879,0.0,0.0,2.63071346282959,0.0,0.0,0.0,0.0,0.111803397536278,1.87333452701569,0.0,0.0,0.0,0.0,1.32213497161865,0.0,0.0232773516327143,1.0,4.0,0.0,0.883113861083984,0.00596684031188488
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,0.0,1.62954914569855,0.826755523681641,0.0,-0.0125560788437724,0.0,1.96420383453369,0.312006711959839,0.0,-0.00412372127175331,0.0,2.76322031021118,0.158763229846954,74.0,8.69190216064453,-0.0540310516953468,,1.0,0.0,0.447398453950882,0.0,0.0,12.3619976043701,0.0,0.456324309110641,0.0,0.496450453996658,0.0,0.0,0.0,11.484375,0.0,0.0,2.0,0.0,0.0,0.0,,5.36507940292358,0.0,0.0,0.0,1.0,3.5,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.054755475372076,0.0,0.0,18.0,0.0,0.0,0.0,,0.0,10.6733617782593,0.0,,0.0,7.23718357086182,0.985598564147949,0.0,6.48749780654907,0.0,4.93752384185791,0.0,0.0,,0.0,0.0,3.60103964805603,,1.53261888027191,0.0,3.21497464179993,0.0,0.0,16.4944458007812,0.0,1.65425360202789,0.0,0.0,16.9965553283691,0.0,0.5,1.06531405448914,0.0,240.0,0.0,22.9931087493896,0.0,0.0,404.0,0.0,0.0,824.628967285156,4.0,0.100000001490116,0.16666667163372,916.785034179688,,0.835331678390503,19.9931087493896,0.0,0.0,0.284517794847488,1170.47814941406,12.9965543746948,0.0,0.0,574.030029296875,0.0,1003.67889404297,0.0,0.0,0.0,689.641540527344,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,12.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,8.1817512512207,61.2700004577637,0.0,0.0,4.62833309173584,0.0,0.0,,0.0,0.328532844781876,3.24013328552246,0.0,0.0,0.0,0.0,1.99590170383453,0.0,0.147786676883698,0.0,0.0,0.0,1.20782077312469,-0.058946006000042
-InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.0,0.0,2.76078176498413,1.31831133365631,0.0,-0.0304486118257046,0.0,4.59651517868042,0.753535509109497,1.0,0.0094079002737999,0.0,6.3794322013855,0.449220389127731,88.0,5.49776697158813,-0.0273710153996944,0.0,1.0,0.0,0.905117690563202,0.0,0.0,13.9315013885498,0.0,1.25446748733521,0.0,1.41781961917877,0.0,0.0,0.0,11.1111106872559,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.34911251068115,0.0,0.0255155190825462,4.0,1.0,1.86121261119843,0.0,0.107536673545837,0.0,0.0,0.0,0.0,0.147457033395767,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,11.1209554672241,0.0,0.0,0.0,7.79202508926392,1.00786781311035,0.0,6.98504400253296,0.0,6.30737686157227,0.0,0.0,0.0,0.309489458799362,0.0,5.46507549285889,0.0,7.24288654327393,2.0,4.4603009223938,0.0,0.0,17.9089260101318,0.0,3.25279593467712,0.0,0.0,19.4945526123047,0.0,0.5,2.38261365890503,0.0,213.0,0.0,28.3249225616455,0.0,0.0,401.0,0.0785674229264259,0.0,1019.83160400391,2.0,0.0,0.361111104488373,1224.87390136719,0.0,0.934919834136963,28.8783874511719,0.0,0.200000002980232,0.651655793190002,1790.53271484375,22.214204788208,0.0,0.0,601.030029296875,0.0,1682.60229492188,0.0,0.0,0.0,1219.46826171875,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.08738040924072,0.0,0.0,0.0,1.53261888027191,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,8.85794830322266,48.3899993896484,0.0,0.0,5.04134654998779,0.0,0.0,0.0,0.0,0.404447585344315,3.6885392665863,0.0,0.0,0.0,0.0,2.72906351089478,0.0,0.288147062063217,0.0,0.0,0.0744958817958832,1.9439845085144,-0.134993702173233
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,1.42053985595703,0.873893022537231,0.0,0.0172471832484007,0.0,2.54259777069092,0.332010537385941,0.0,-0.0115553196519613,1.0,3.22885179519653,0.187248215079308,72.0,13.9952611923218,-0.00586541788652539,0.0,0.0,0.0,0.449217319488525,0.0,0.0,8.07939052581787,0.0,0.605874180793762,0.0,0.635085582733154,0.0,0.0,0.0,11.484375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.91499996185303,0.0,0.0,0.0,1.0,2.98224854469299,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0286887660622597,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,10.5102252960205,0.0,0.0,0.0,7.41501474380493,0.469416111707687,0.0,5.86828327178955,0.0,4.98206186294556,0.0,0.0,0.0,0.136082768440247,0.0,4.17620515823364,0.0,0.5,0.0,3.17931270599365,0.0,0.0,16.4944458007812,0.0,1.574538230896,0.0,0.0,17.2458248138428,0.0,0.5,1.08278274536133,0.0,194.0,0.0,21.5505771636963,0.0,0.0,364.0,0.0,0.0,844.418395996094,2.0,0.0,0.20412415266037,954.659423828125,0.0,0.843312919139862,21.9936656951904,0.0,0.0,0.117851130664349,1222.12902832031,20.3254795074463,0.0,0.0,466.029998779297,0.0,1162.16528320312,0.0,0.0,0.0,921.910705566406,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,8.07617855072021,32.6699981689453,0.0,0.0,4.6511549949646,0.0,0.0,0.0,0.0,0.199071198701859,3.06455135345459,0.0,1.0,0.0,0.0,2.08317589759827,0.0,0.0370816253125668,1.0,0.0,0.0333333350718021,1.38174486160278,-0.0179251134395599
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,0.0,1.94548285007477,0.871011316776276,0.0,-0.00288031622767448,0.0,3.09814167022705,0.386894524097443,0.0,0.00240391958504915,0.0,4.32624292373657,0.200391709804535,62.0,6.12046384811401,-0.012502770870924,0.0,0.0,0.0,0.681285560131073,0.0,0.0,11.106315612793,0.0,0.897791862487793,0.0,1.00145995616913,0.0,0.0,0.0,8.59171581268311,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.3950617313385,0.0,0.0,2.0,0.666666686534882,1.5625,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.0796118155121803,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,8.55204200744629,0.0,0.0,0.0,5.7876935005188,0.743570029735565,0.0,5.14408445358276,0.0,4.40559387207031,0.0,0.0,0.0,0.248005643486977,0.0,3.62037038803101,0.0,3.96540641784668,2.0,2.80134654045105,0.0,0.0,12.7199764251709,0.0,1.53337299823761,0.0,0.0,13.3323707580566,0.0,0.400000005960464,1.00923633575439,0.0,108.0,0.0,18.6647415161133,0.0,0.0,176.0,0.0,0.0,763.947143554688,2.0,0.200000002980232,0.136082768440247,884.426574707031,0.0,0.71962559223175,18.9971122741699,0.0,0.0,0.310875236988068,1210.79284667969,12.9971113204956,0.0,0.0,397.019989013672,0.0,1122.134765625,0.0,0.0,0.0,653.528442382812,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.61880207061768,52.0400009155273,0.0,0.0,3.81538414955139,0.0,0.0,0.0,0.0,0.311004221439362,2.78960061073303,0.0,0.0,0.0,0.0,1.98952960968018,0.0,0.030766174197197,0.0,0.0,0.0689458549022675,1.35858237743378,-0.00985705945640802
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,0.0,0.577350258827209,0.0,0.0,-0.0113967172801495,0.0,0.288675129413605,0.0,0.0,-0.00616778479889035,0.0,0.0,0.0,20.0,0.0,-0.000403932470362633,0.0,0.0,0.0,0.228824555873871,0.0,0.0,1.0,0.0,0.0707106813788414,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,2.80806040763855,0.288675129413605,0.0,1.92166829109192,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,7.13445711135864,0.0,0.0,0.0,0.0,5.719651222229,0.0,0.5,0.0,0.0,29.0,0.0,5.66446256637573,0.0,0.0,31.0,0.0,0.0,184.655426025391,0.0,0.0,0.0,168.299468994141,0.0,0.743645429611206,4.8303689956665,0.0,0.0,0.0,157.388046264648,1.33209192752838,0.0,0.0,166.020004272461,0.0,99.636474609375,0.0,0.0,0.0,19.2929401397705,3.58496260643005,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.10153388977051,32.5900001525879,0.0,0.0,1.98426699638367,0.0,0.0,0.0,0.0,0.15811388194561,1.18882751464844,0.0,0.0,0.0,0.0,0.682377934455872,2.0,0.0238622296601534,1.0,1.0,0.0,0.0707106813788414,0.00603731954470277
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.0,0.0,3.62239933013916,1.23212742805481,0.0,0.00506332656368613,0.0,4.27267599105835,0.733323395252228,0.0,0.0119398981332779,2.0,4.8503532409668,0.439376950263977,100.0,8.69190216064453,-0.0134408306330442,0.0,0.0,0.0,1.44834876060486,0.0,0.0,15.6241292953491,0.0,1.33704519271851,0.0,1.24900186061859,0.0,0.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.31985712051392,0.0,0.0,0.0,1.0,4.25,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0526229776442051,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.100000001490116,14.6983060836792,0.0,0.0,0.0,9.48607063293457,1.52578341960907,0.0,8.69686985015869,0.0,7.00575113296509,0.0,0.0,0.0,0.52578341960907,0.0,5.05976009368896,0.0,3.34162521362305,2.0,3.68780708312988,0.0,0.0,21.4944458007812,0.0,2.66021800041199,0.0,0.0,22.3292026519775,0.0,0.5,2.01539397239685,0.0,377.0,0.0,30.3289241790771,0.0,0.0,899.0,0.0,0.0,1285.783203125,4.0,0.0,0.16666667163372,1458.62084960938,0.0,0.84688013792038,31.9931087493896,0.0,0.0,0.19245009124279,1950.19226074219,25.660737991333,0.0,0.0,1301.03002929688,0.0,1920.34289550781,0.0,0.0,0.0,1499.51171875,5.32192802429199,0.0,0.0,4.0,0.908560276031494,0.0,0.0,0.0,0.0,1.0,5.90230369567871,0.0,0.0,0.0,3.77033662796021,0.0,0.0,0.0,0.0,0.0,11.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,12.4214773178101,23.5499992370605,0.0,0.0,6.58292675018311,0.0,0.0,0.0,0.0,0.813982486724854,5.21172666549683,0.0,0.0,0.0,0.0,3.29178237915039,0.0,0.287030309438705,0.0,0.0,0.183091893792152,1.98856115341187,-0.150323867797852
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,0.0,0.0,-0.0235078223049641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.0,0.0,0.0,0.0,2.33209204673767,0.0,0.5,0.0,0.0,6.0,0.0,1.33209192752838,0.0,0.0,4.0,0.0,0.0,39.1578178405762,0.0,0.0,0.0,26.5063018798828,0.0,0.439991652965546,0.0,0.0,0.0,0.0,11.4356460571289,0.0,0.0,0.0,30.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.98559856414795,17.0699996948242,0.0,0.0,0.813052535057068,0.0,0.0,0.0,0.0,0.0,0.235702261328697,1.0,0.0,0.0,0.0,0.0,1.0,0.133489936590195,0.0,0.0,0.0,0.0,-0.0432371459901333
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.0,0.0,0.0,0.0166832506656647,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,2.0,2.0,0.0,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.9275512695312,0.0,0.0,0.0,0.0,8.48526000976562,0.0,0.5,0.0,0.0,12.0,0.0,25.5360412597656,0.0,1.0,16.0,0.0,0.0,174.607330322266,0.0,0.0,0.0,164.597854614258,0.0,0.706081092357635,0.0,0.0,0.0,0.0,171.307083129883,0.0,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.14575147628784,0.0,0.0,0.0,1.82287561893463,0.0,0.0,0.0,0.0,1.31440567970276,2.3943042755127,0.0,0.0,0.242977157235146,0.0,0.0,2.0,0.165931820869446,0.0,0.0,0.0,0.0,-0.0996491611003876
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,0.0,0.492799282073975,0.577419936656952,0.0,0.0279550813138485,0.0,0.594861328601837,0.29785630106926,0.0,-0.0127619644626975,1.0,0.522692561149597,0.129558876156807,44.0,7.87963724136353,-0.047811146825552,,0.0,0.0,0.182246178388596,0.0,0.0,0.0,0.0,0.207735031843185,0.0,0.196890845894814,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,,9.09090900421143,0.0,0.0,0.0,0.800000011920929,7.43801641464233,0.142857149243355,0.0,0.0,0.0,0.0,,0.0,0.0,,11.0,0.0,1.0,0.0,,0.0,9.23420429229736,0.0,,0.0,5.84606504440308,0.20412415266037,0.0,3.91228413581848,0.0,2.759202003479,0.0,,,0.0,0.0,1.72839784622192,,0.0,0.0,1.12993609905243,0.0,0.0,14.2689142227173,0.0,0.696923434734344,0.0,0.0,12.5779161453247,,0.444444447755814,0.297430664300919,0.0,146.0,0.0,12.5502986907959,0.0,0.0,246.0,0.0,,479.172729492188,0.0,0.0,0.0,474.752380371094,,0.927798390388489,12.6610174179077,0.0,0.0,0.0,480.580535888672,11.6610174179077,0.0,0.0,709.039978027344,0.0,450.038970947266,0.0,0.0,0.0,384.436340332031,4.58496236801147,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.8757506608963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,7.69963645935059,52.9000015258789,,0.0,4.53836441040039,0.0,0.0,,0.0,0.100000001490116,2.81957983970642,0.0,1.0,0.0,0.0,1.70959281921387,4.0,0.142045959830284,1.0,7.0,0.0,0.940201878547668,-0.0646494701504707
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,0.0,1.65835106372833,0.852125883102417,0.0,0.00243305042386055,,2.33684420585632,0.436431765556335,0.0,0.006625821813941,0.0,2.66977548599243,0.211846768856049,72.0,4.88359355926514,-0.000146942562423646,,0.0,0.0,0.599646627902985,0.0,0.0,8.42557334899902,0.0,0.650233328342438,0.0,0.666209399700165,0.0,0.0,0.0,14.0625,0.0,0.0,0.0,0.0,0.0,0.0,,7.34999990463257,0.0,0.0,0.0,0.833333313465118,5.26446294784546,0.0,0.0277777779847383,0.0,0.0,0.0,,0.0335307456552982,0.0,,19.0,0.0,0.0,0.0,,0.0,11.9662551879883,0.0,,,7.63022899627686,1.01474142074585,0.0,6.52986717224121,0.0,4.50526475906372,0.0,,,0.117851130664349,,3.4747622013092,,2.18224716186523,2.0,2.44781398773193,0.0,0.0,17.8544330596924,0.0,1.56547617912292,0.0,,17.3568210601807,,0.454545468091965,0.949337959289551,0.0,258.0,0.0,21.8826694488525,0.0,0.0,511.0,0.0,,874.340515136719,2.0,0.0,0.0833333358168602,946.996643066406,,0.871346116065979,20.8272018432617,0.0,0.0,0.107038088142872,1167.48107910156,19.3254795074463,0.0,,985.039978027344,0.0,1087.93786621094,0.0,0.0,0.0,894.109619140625,5.0,,0.0,3.0,0.481411129236221,0.0,0.0,0.0,0.0,1.0,2.71033310890198,0.0,0.0,0.0,3.01495409011841,0.0,0.0,0.0,,0.0,4.0,0.0,1.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,10.0021066665649,53.1599998474121,,0.0,5.42597389221191,0.0,0.784136950969696,,3.0,0.540890634059906,3.92863917350769,1.0,0.0,0.0,0.0,2.10518312454224,3.0,0.240192621946335,0.0,1.0,0.0170103460550308,1.30994391441345,-0.121795050799847
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,,1.04044008255005,0.414273083209991,,0.010354689322412,,1.05473780632019,0.128069564700127,,0.00376169686205685,,1.04044008255005,0.0573775321245193,40.0,6.08364343643188,0.000354172429069877,,,,0.493336379528046,,0.0,3.04182171821594,,0.395739376544952,0.0,0.328890919685364,0.0,0.0,,7.11111116409302,0.0,,0.0,0.0,,0.0,,3.23966932296753,0.0,0.0,0.0,0.666666686534882,2.0,0.0,0.0320750139653683,0.0,,,,0.0143443830311298,,,9.0,,,0.0,,0.0,6.69023466110229,0.0,,,4.30453062057495,0.5,,3.6421070098877,0.0,2.59263896942139,0.0,,,0.16666667163372,,1.80083346366882,,0.0,0.0,1.25044357776642,0.0,0.0,9.35998821258545,0.0,0.451184451580048,0.0,,9.49855613708496,,0.400000005960464,0.235702261328697,0.0,69.0,0.0,11.3323707580566,0.0,0.0,88.0,0.0,,452.774993896484,1.0,0.0,0.102062076330185,480.069946289062,,0.835449159145355,9.33237075805664,0.0,0.0,0.0589255653321743,570.351928710938,5.16618537902832,0.0,,328.010009765625,,441.315216064453,0.0,,,213.384414672852,4.16992521286011,,,2.0,0.5,,,,,,2.68246150016785,,0.0,0.0,1.0,,0.0,0.0,,,6.0,0.0,0.0,5.0,,0.0,,,,0.0,5.83396482467651,3.24000000953674,,,3.02871751785278,0.0,0.0,,,0.298142403364182,2.22997641563416,0.0,0.0,0.0,0.0,1.27259135246277,0.0,0.0815154314041138,,0.0,0.0745356008410454,0.72613650560379,-0.055240448564291
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0,0.0,2.62204074859619,1.54572355747223,0.0,-0.050967238843441,0.0,4.64096927642822,0.91522341966629,0.0,0.19925431907177,0.0,6.89129686355591,0.555288434028625,88.0,3.68599390983582,-0.149390771985054,0.0,3.0,0.0,0.932045221328735,0.0,0.0,11.7452392578125,0.0,1.40094065666199,0.0,1.71089196205139,0.0,0.0,0.0,11.1111106872559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.34911251068115,0.0,0.0510310381650925,0.0,0.75,1.86121261119843,0.0,0.0985360145568848,0.766309440135956,0.0,0.0,0.0,0.138155624270439,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,11.1209554672241,0.0,0.0,0.0,7.79202508926392,1.03025674819946,0.0,7.00480175018311,0.0,6.20495128631592,0.0,0.0,0.0,0.247193872928619,0.0,5.53831052780151,0.0,7.27411651611328,2.0,4.54519033432007,0.0,0.0,19.0978755950928,0.0,3.19207620620728,0.0,0.0,20.3246440887451,0.0,0.428571432828903,2.23402881622314,0.0,192.0,0.0,29.7632961273193,0.0,0.0,387.0,0.117851130664349,0.0,933.873901367188,5.0,0.0,0.264777004718781,1125.89111328125,0.0,0.677079498767853,30.5377655029297,0.0,0.908560276031494,0.499433964490891,1645.30615234375,27.4274806976318,0.0,0.0,660.039978027344,0.0,1579.75500488281,0.0,0.0,0.0,1239.99609375,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.964192509651184,0.0,0.0,0.0,1.78549027442932,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,9.03877067565918,48.6699981689453,0.0,0.0,5.35555458068848,0.0,0.0,0.0,0.0,0.416142821311951,3.95884323120117,1.0,0.0,0.0,0.0,2.98050475120544,1.0,0.55374538898468,0.0,4.0,0.0625,2.22775840759277,-0.298381477594376
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,0.0,1.08925569057465,0.0847126021981239,0.0,0.100237868726254,0.0,1.20710682868958,0.0,0.0,-0.10156112164259,1.0,0.804737865924835,0.0,34.0,1.0,0.0342602729797363,,0.0,0.0,0.19438648223877,0.0,0.0,0.816496610641479,0.0,0.141088843345642,0.0,0.0691462531685829,0.0,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.83950614929199,0.0,0.0,0.0,0.666666686534882,3.55555558204651,0.25,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,1.0,1.0,,0.0,7.27602100372314,0.0,,0.0,4.21874380111694,0.5,0.0,3.20102000236511,0.0,2.12665247917175,0.0,0.0,,0.16666667163372,0.0,1.37965285778046,,0.0,0.0,0.537457466125488,0.0,0.0,11.6289024353027,0.0,0.0,0.0,0.0,9.74410152435303,,0.400000005960464,0.0,0.0,63.0,0.0,11.5189418792725,0.0,0.0,96.0,0.0,,299.018615722656,0.0,0.0,0.0,298.062164306641,,0.36834591627121,11.4082860946655,0.333333343267441,0.0,0.0,318.690551757812,9.32448959350586,0.5,0.0,153.050003051758,0.0,274.158325195312,0.0,0.0,0.0,172.440216064453,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.41421353816986,0.0,0.0,0.0,0.25,0.0,0.0,0.0,,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.74145269393921,76.75,,0.0,2.21251201629639,0.0,0.0,,0.0,0.120710678398609,1.27604103088379,1.0,1.0,0.0,0.0,0.645085036754608,1.0,0.163310885429382,1.0,1.0,0.0158113874495029,0.280756294727325,-0.115903973579407
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,0.0,1.11785113811493,0.131939724087715,0.0,0.214348167181015,,1.55473780632019,0.0574286580085754,0.0,-0.165701419115067,1.0,1.04044008255005,0.0,38.0,0.25,0.0661273673176765,,1.0,0.0,0.226684510707855,0.0,0.0,1.0,0.0,0.220512956380844,0.0,0.12795202434063,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.76000022888184,0.0,0.0,0.0,1.0,3.70247936248779,0.25,0.0,0.70710676908493,0.0,0.0,,0.0,0.0,,11.0,0.0,0.0,0.0,,0.0,7.98312759399414,0.0,,,4.75674867630005,0.402368932962418,0.0,3.34253525733948,0.0,2.59750962257385,0.0,,,0.117851130664349,,1.78445708751678,,0.0,0.0,0.471404522657394,0.0,0.0,13.0433835983276,0.0,0.235702261328697,0.0,0.0,11.2421007156372,,0.5,0.0,0.0,81.0,0.0,13.2655143737793,0.0,0.0,130.0,0.0,,304.970703125,0.0,0.0,0.0,304.520385742188,,0.917276680469513,14.0997619628906,0.0,0.0,0.0,329.330139160156,12.2096767425537,0.0,,271.049987792969,0.0,312.490753173828,0.0,0.0,0.0,220.754776000977,4.32192802429199,,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,2.0,1.78885436058044,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.03338575363159,58.9700012207031,,0.0,3.03354573249817,0.0,0.0,,0.0,0.107978478074074,1.49633288383484,0.0,1.0,0.0,0.0,0.876657068729401,4.0,0.334340661764145,1.0,2.0,0.0117851132526994,0.418154150247574,-0.266960173845291
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,1.0,2.61357235908508,1.06484937667847,1.0,-0.101531505584717,0.0,3.18411183357239,0.626069307327271,1.0,0.211335301399231,0.0,3.75722193717957,0.344009906053543,90.0,1.31037068367004,-0.14911450445652,0.0,0.0,0.0,0.755916893482208,0.0,0.0,5.67444372177124,0.0,0.893760621547699,0.0,0.871450424194336,0.0,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.43787002563477,0.0,0.113077633082867,0.0,0.833333313465118,3.99583768844604,0.5,0.111281804740429,0.666666686534882,0.0,0.0,0.0,0.113859154284,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,13.1209554672241,0.0,0.0,0.0,8.55855083465576,1.44570577144623,0.0,7.98758363723755,0.0,5.85727643966675,0.0,0.0,0.0,0.25,0.0,4.45938396453857,0.0,3.08133912086487,0.0,3.16453075408936,0.0,0.0,27.89111328125,0.0,2.37397837638855,0.0,0.0,25.3016014099121,0.0,0.454545468091965,1.44624304771423,0.0,313.0,0.0,36.4083938598633,0.0,0.0,685.0,0.235702261328697,0.0,1056.15759277344,4.0,0.0,0.287457466125488,1204.80419921875,0.0,,29.4052143096924,0.0,0.0,0.474854648113251,1611.65637207031,28.7197265625,0.0,0.0,535.080017089844,0.0,1254.4375,0.0,0.0,0.0,1196.91369628906,5.16992521286011,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,2.0,0.793700516223907,0.0,0.0,0.0,2.31254196166992,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,10.5231809616089,,0.0,0.0,5.91026878356934,0.0,1.65096366405487,0.0,1.0,0.573985159397125,4.46181535720825,0.0,0.458566069602966,0.0,0.0,2.65048861503601,4.0,0.411807656288147,1.0,0.0,0.0239986199885607,1.80287110805511,-0.187900200486183
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.0,0.0,4.99356889724731,2.37065768241882,0.0,0.0549180395901203,0.0,7.97306680679321,1.20155489444733,0.0,-0.0242920722812414,0.0,12.3901224136353,0.686477243900299,146.0,7.50630474090576,-0.11285687237978,0.0,1.0,1.0,1.79032766819,0.0,0.0,17.8811626434326,0.0,2.40507578849792,0.0,3.11953163146973,0.0,0.0,0.0,22.6800003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.87128162384033,0.0,0.0,0.0,1.0,5.38903045654297,1.87071561813354,0.0709505453705788,0.957248628139496,0.0,0.0,0.0,0.132178902626038,0.0,0.0,47.0,0.0,3.0,0.0,0.0,0.0,20.4219207763672,0.0,0.0,0.0,13.2737646102905,2.27563285827637,0.0,12.4878435134888,0.0,9.9665355682373,0.0,0.0,0.0,0.625762522220612,0.0,8.4501428604126,0.0,16.7636432647705,4.0,6.88363075256348,0.0,0.0,40.719554901123,0.0,4.27321147918701,0.0,0.0,34.6087532043457,0.0,0.5,2.85468578338623,0.0,634.0,0.0,52.4932632446289,0.0,0.0,2061.0,0.0,0.0,1849.86596679688,6.0,0.0,0.202978551387787,2181.7900390625,0.0,0.853264927864075,59.1099891662598,0.0,0.0,0.422605067491531,3080.41528320312,62.662036895752,0.0,0.0,1548.07995605469,0.0,3280.7109375,0.0,0.0,0.0,2949.25024414062,5.80735492706299,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.915256500244141,0.0,0.0,0.0,2.30004644393921,0.0,0.0,0.0,0.0,0.0,8.0,0.0,3.0,6.0,0.0,4.0,0.0,0.0,0.0,2.0,15.6805086135864,116.419998168945,0.0,0.0,8.94531059265137,0.0,0.0,0.0,0.0,0.962798416614532,6.93182516098022,3.0,0.0,0.0,0.0,4.77017259597778,1.0,0.726965606212616,1.0,2.0,0.151590794324875,3.36330151557922,-0.352679580450058
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,0.0,0.910683631896973,0.122032262384892,0.0,-0.078432209789753,,0.902368903160095,0.0105409258976579,0.0,0.0158358979970217,1.0,0.922589004039764,0.0,34.0,0.5,0.00314717483706772,,0.0,,0.254854738712311,0.0,0.0,2.0,0.0,0.236957997083664,0.0,0.138024941086769,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.83950614929199,0.0,0.0,0.0,1.0,4.5,0.669432938098907,0.0,0.0,0.0,0.0,,0.0,0.0,,8.0,0.0,2.0,0.0,,0.0,7.27602100372314,0.0,,,4.20190715789795,0.577350258827209,0.0,3.26254224777222,0.0,2.19858479499817,0.0,,,0.0,,1.02022004127502,,0.0,0.0,0.569035589694977,0.0,0.0,12.0433835983276,0.0,0.117851130664349,0.0,,9.91000843048096,,0.5,0.0,0.0,72.0,0.0,11.0482978820801,0.0,0.0,100.0,0.0,,274.317718505859,0.0,0.0,0.0,274.027954101562,,0.597753524780273,10.6565818786621,0.0,0.0,0.0,291.339630126953,7.93730115890503,0.0,,252.050003051758,0.0,225.49836730957,0.0,0.0,0.0,153.703948974609,4.16992521286011,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.70710676908493,0.0,0.0,0.0,0.333333343267441,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,5.18866634368896,73.129997253418,,,2.53693866729736,0.0,0.0,,0.0,0.270520806312561,1.75827062129974,0.0,1.0,0.0,0.0,0.825106739997864,2.0,0.253093600273132,1.0,2.0,0.0,0.396067321300507,-0.0632299184799194
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0,0.0,3.26379370689392,1.29223620891571,2.0,-0.0100867655128241,0.0,5.12007713317871,0.734294235706329,0.0,0.0310797151178122,1.0,7.59804582595825,0.419887095689774,90.0,1.31037068367004,0.032345786690712,0.0,0.0,0.0,1.09627652168274,0.0,0.0,6.98857831954956,0.0,1.42181015014648,0.0,1.67777323722839,0.0,0.0,0.0,11.1111106872559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.03292179107666,0.0,0.0279508493840694,2.0,0.75,1.76454293727875,0.0,0.107306219637394,0.0,0.0,0.0,0.0,0.158119574189186,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,11.2840929031372,0.0,0.0,0.0,7.66470384597778,1.29174244403839,0.0,7.31932067871094,0.0,6.49783277511597,0.0,0.0,0.0,0.393802672624588,0.0,5.37681531906128,0.0,6.63197565078735,0.0,4.59739637374878,0.0,0.0,17.7999401092529,0.0,3.23006272315979,0.0,0.0,19.6618518829346,0.0,0.428571432828903,2.27184391021729,0.0,197.0,0.0,29.9080028533936,0.0,0.0,390.0,0.0785674229264259,0.0,1084.53771972656,3.0,0.0,0.381648242473602,1310.79309082031,0.0,0.771183669567108,29.8803844451904,0.766309440135956,0.0,0.715386986732483,1947.7099609375,22.0494575500488,0.5,0.0,601.049987792969,0.0,1839.71667480469,0.0,0.0,0.0,1317.435546875,5.0,0.0,0.0,2.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,1.44903707504272,0.0,0.0,0.0,3.57098054885864,0.0,0.0,0.0,0.0,0.0,7.0,0.0,1.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,9.07369136810303,64.9000015258789,0.0,0.0,5.02280521392822,0.0,0.908560276031494,0.0,1.0,0.544305682182312,3.87142848968506,1.0,0.877205312252045,0.0,0.0,2.75342798233032,1.0,0.300049245357513,0.0,0.0,0.104772321879864,1.88050019741058,-0.193178653717041
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,0.0,2.12132024765015,0.0,0.0,0.0673163533210754,0.0,2.62132024765015,0.0,0.0,-0.313291847705841,0.0,0.0,0.0,36.0,3.0,0.181322500109673,0.0,0.0,0.0,2.5574369430542,0.0,0.0,0.0,0.0,3.27932834625244,4.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.92000007629395,0.0,0.0,0.0,1.0,2.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,7.3284273147583,0.0,0.0,0.0,4.24264049530029,0.70710676908493,0.0,2.91421365737915,0.125,3.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,97.0651168823242,0.0,0.0,0.0,0.0,19.9695358276367,0.0,0.5,0.0,0.0,48.0,0.0,21.9695358276367,0.0,1.0,88.0,0.0,0.0,602.619079589844,0.0,0.0,0.0,622.653137207031,0.0,0.924266219139099,47.9086036682129,0.0,0.0,0.0,749.134826660156,81.4804611206055,0.0,0.0,252.039993286133,0.0,653.450317382812,0.0,0.0,0.0,225.708770751953,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.15077590942383,40.4599990844727,2.0,0.0,4.82412958145142,0.0,0.0,0.0,0.0,0.70710676908493,3.20495796203613,0.0,0.0,0.125,0.0,3.6167619228363,4.0,0.238225370645523,0.0,4.0,0.0,1.89259576797485,-0.0544596798717976
-InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.0,1.0,3.68395328521729,2.07356119155884,2.0,-0.0289346762001514,0.0,5.71374607086182,1.25968253612518,0.0,0.124416038393974,1.0,8.25113487243652,0.75514817237854,128.0,10.7901973724365,-0.133937880396843,0.0,0.0,0.0,1.58810973167419,0.0,0.0,16.6691360473633,0.0,2.07750344276428,0.0,2.29982614517212,0.0,1.0,0.0,19.7530860900879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.27392292022705,0.0,0.102062076330185,2.0,0.833333313465118,4.646399974823,0.801725924015045,0.136952355504036,0.0,0.0,0.0,0.0,0.158318534493446,0.0,0.0,39.0,0.0,2.0,0.0,0.0,0.142857149243355,17.8111896514893,0.0,0.0,0.0,12.134560585022,1.43883216381073,0.0,10.5183887481689,0.0,8.74588203430176,0.0,0.0,0.0,0.441638320684433,0.0,7.4295015335083,0.0,6.07259321212769,1.0,6.05354070663452,0.0,0.0,35.6655807495117,0.0,4.52721548080444,0.0,0.0,33.4401702880859,0.0,0.454545468091965,3.21356129646301,0.0,454.0,0.0,48.4412994384766,0.0,0.0,1453.0,0.117851130664349,0.0,1819.88635253906,2.0,0.0,0.274971663951874,2170.0224609375,0.0,0.876968801021576,52.4374351501465,0.0,0.0,0.521347045898438,3062.677734375,48.5167007446289,0.0,0.0,1336.08996582031,0.0,3129.35107421875,0.0,0.0,0.0,3038.03564453125,5.64385604858398,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,2.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,14.0170516967773,143.539993286133,0.0,0.0,8.43447875976562,0.0,0.5,0.0,0.0,0.720680296421051,6.27945184707642,3.0,1.06365919113159,0.0,0.0,4.64748382568359,4.0,0.480923444032669,0.0,5.0,0.11977531015873,3.2766969203949,-0.236131325364113
-InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.0,1.0,2.28916168212891,0.504290342330933,0.0,-0.0646698474884033,0.0,2.90863704681396,0.264328092336655,1.0,0.292658805847168,0.0,3.23302745819092,0.114575482904911,72.0,1.0,-0.247293889522552,0.0,1.0,0.0,0.443629264831543,0.0,0.0,3.69772696495056,0.0,0.506465673446655,0.0,0.414641737937927,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24489784240723,0.0,0.0634834766387939,0.0,1.0,2.34319519996643,0.5,0.0643191561102867,0.942809045314789,0.0,0.0,0.0,0.060931321233511,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,10.1293916702271,0.0,0.0,0.0,6.66470384597778,1.12200844287872,0.0,6.25553274154663,0.0,4.85859775543213,0.0,0.0,0.0,0.25,0.0,3.76564860343933,0.0,2.52506470680237,0.0,2.46063017845154,0.0,0.0,18.5378284454346,0.0,1.74958980083466,0.0,0.0,18.4600296020508,0.0,0.5,0.952015101909637,0.0,181.0,0.0,27.0056133270264,0.0,0.0,310.0,0.235702261328697,0.0,575.035888671875,2.0,0.0,0.321975260972977,667.781494140625,0.0,,21.0640640258789,0.816496610641479,0.333333343267441,0.435857951641083,914.364440917969,17.7090358734131,0.142857149243355,0.0,259.079986572266,0.0,651.739013671875,0.0,0.0,0.0,553.567321777344,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,3.0,1.0,0.0,0.0,1.0,6.81225776672363,,0.0,0.0,3.67486381530762,0.0,1.0,0.0,2.0,0.267970412969589,2.52946448326111,0.0,0.365148365497589,0.0,0.0,1.60345101356506,2.0,0.493952929973602,0.0,0.0,0.0226729940623045,1.0183277130127,-0.286350935697556
-InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,0.0,1.0,2.44556045532227,0.501133918762207,0.0,-0.0846107676625252,0.0,2.89950346946716,0.250138759613037,1.0,0.205719798803329,1.0,2.66218137741089,0.120307706296444,80.0,3.19322633743286,-0.041251003742218,0.0,0.0,0.0,0.477594941854477,0.0,0.0,5.47991371154785,0.0,0.515789449214935,0.0,0.321066826581955,0.0,1.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.0840206891298294,0.0,0.800000011920929,3.25,0.550321221351624,0.0795777291059494,0.793700516223907,0.0,0.0,0.0,0.0529007539153099,0.0,0.0,18.0,0.0,1.0,0.0,0.0,0.16666667163372,11.5436058044434,0.0,0.0,0.0,7.66470384597778,1.10649311542511,0.0,6.92879199981689,0.0,5.50942230224609,0.0,0.0,0.0,0.284517794847488,0.0,4.08218955993652,0.0,0.825481832027435,0.0,2.47233748435974,0.0,0.0,20.5378284454346,0.0,1.69861924648285,0.0,0.0,20.4603080749512,0.0,0.444444447755814,0.947890520095825,0.0,244.0,0.0,28.6186122894287,0.0,0.0,491.0,0.235702261328697,0.0,685.599182128906,2.0,0.0,0.352559179067612,779.334838867188,0.0,,23.1751518249512,0.0,0.0,0.385379761457443,1023.40362548828,17.0448513031006,0.0,0.0,385.079986572266,0.0,745.325378417969,0.0,0.0,0.0,600.862182617188,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,8.10707759857178,107.150001525879,0.0,0.0,4.45783710479736,0.0,0.333333343267441,0.0,0.0,0.273445844650269,2.9825439453125,1.0,1.33748066425323,0.0,0.0,1.91279399394989,3.0,0.509424567222595,2.0,2.0,0.0229262411594391,1.17203521728516,-0.263898819684982
-InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.0438416190445423,0.0,6.31597709655762,2.01743268966675,0.0,0.0344698429107666,0.0,8.83666515350342,1.19772231578827,0.0,0.22231836616993,1.0,11.7669038772583,0.755622088909149,146.0,5.49202013015747,-0.341304391622543,0.0,3.0,0.0,2.51704263687134,0.0,0.0,15.4479932785034,0.0,2.78579568862915,1.53874456882477,3.02801132202148,0.0,3.0,0.0,25.2622222900391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0394811630249,0.0,0.0,0.0,0.571428596973419,6.49108362197876,0.922707974910736,0.0,2.91478443145752,0.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,0.0,1.0,0.0,0.0,21.767219543457,0.0,0.0,0.0,13.578441619873,2.7260901927948,0.0,12.7393999099731,0.117851130664349,10.2777090072632,0.0,0.0,0.0,1.00134527683258,0.0,7.54815816879272,0.0,8.32371044158936,2.0,5.65636825561523,0.16666667163372,2.95573782920837,34.7812728881836,2.0,3.95794034004211,0.0,0.0,33.8194770812988,0.0,0.363636374473572,2.83674836158752,0.0,512.0,0.0,50.3050651550293,0.0,1.0,1982.0,0.0,0.0,1997.90466308594,0.0,0.0,0.0,2302.00048828125,0.0,0.942362427711487,63.2976188659668,0.0,0.669432938098907,0.0,3175.60766601562,67.9626083374023,0.0,0.0,2437.080078125,0.0,3828.041015625,0.0,0.0,0.0,3968.08642578125,5.85798120498657,0.0,0.0,4.0,1.54588067531586,0.0,0.0,0.0,0.0,4.0,6.53862380981445,0.0,0.0,0.0,8.72923469543457,0.0,1.67081260681152,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,17.227237701416,,0.0,0.0,9.41939735412598,0.0,0.0,0.0,0.0,1.30777072906494,7.43011665344238,4.0,0.0,0.0589255653321743,0.0,5.15448951721191,6.0,1.06188428401947,0.0,4.0,0.29123842716217,3.12662506103516,-0.586754024028778
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,-0.0208298843353987,0.0,0.0,0.0,0.0,-0.00327045749872923,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,3.41421365737915,1.0,0.0,0.0,1.91421353816986,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.35998821258545,0.0,0.0,0.0,0.0,3.16618514060974,0.0,0.333333343267441,0.0,0.0,14.0,0.0,2.16618514060974,0.0,0.0,10.0,0.0,0.0,80.1797943115234,0.0,0.0,0.0,62.993824005127,0.0,0.749796628952026,1.16618525981903,0.0,0.0,0.0,38.3469696044922,0.0,0.0,0.0,24.0100002288818,0.0,15.285120010376,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.23167061805725,23.7900009155273,0.0,0.0,0.920530200004578,1.0,0.0,0.0,0.0,0.0,0.333223581314087,1.0,0.0,0.0,0.0,0.0912870913743973,0.0,0.097551591694355,0.0,0.0,0.0,0.0,-0.0246754568070173
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,0.40824830532074,0.0,0.0,-0.00440725963562727,0.0,0.0,0.0,0.0,-0.000162440846906975,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,1.0,0.163663417100906,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.7127532958984,0.0,0.0,0.0,0.0,5.95173740386963,0.0,0.333333343267441,0.0,0.0,19.0,0.0,7.90347480773926,0.0,0.0,18.0,0.0,0.0,209.404479980469,0.0,0.0,0.0,185.763259887695,0.0,0.605433464050293,3.95173740386963,0.0,0.0,0.0,159.014999389648,0.0,0.0,0.0,61.0099983215332,0.0,63.688159942627,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.62545728683472,0.0,0.0,0.0,1.61742353439331,0.0,0.0,0.0,0.0,0.231455028057098,1.13646697998047,2.0,0.0,0.0,0.0,0.375792592763901,0.0,0.025400809943676,0.0,0.0,0.0,0.0,-0.0081307040527463
-InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.0,1.0,2.28916168212891,1.02717709541321,0.0,-0.0371492840349674,0.0,2.90863704681396,0.581731975078583,1.0,0.132507562637329,0.0,3.23302745819092,0.307600766420364,72.0,1.31037068367004,-0.112590871751308,0.0,0.0,0.0,0.765248000621796,0.0,0.0,5.69378614425659,0.0,1.03887152671814,0.0,0.891359627246857,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24489784240723,0.0,0.159020692110062,0.0,1.0,2.34319519996643,0.5,0.159856364130974,0.666666686534882,1.0,0.0,0.0,0.137766435742378,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,10.1293916702271,0.0,0.0,0.0,6.66470384597778,1.12200844287872,0.0,6.25553274154663,0.0,4.85859775543213,0.0,0.0,0.0,0.25,0.0,3.76564860343933,0.0,2.52506470680237,0.0,2.46063017845154,0.0,0.0,23.5311241149902,0.0,1.74958980083466,0.0,0.0,20.775426864624,0.0,0.5,0.952015101909637,0.0,181.0,0.0,30.74365234375,0.0,0.0,310.0,0.235702261328697,0.0,801.843811035156,2.0,0.0,0.321975260972977,928.041931152344,0.0,,21.5993919372559,0.5,0.0,0.435857951641083,1258.33752441406,20.5513858795166,0.142857149243355,0.0,302.070007324219,0.0,872.698608398438,0.0,0.0,0.0,741.372985839844,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,4.0,1.0,0.0,0.0,1.0,7.83586072921753,,0.0,0.0,4.8716835975647,0.0,0.0,0.0,1.0,0.413168996572495,3.80042028427124,0.0,0.200000002980232,0.0,0.0,2.74217414855957,2.0,0.354995012283325,0.0,1.0,0.0328403674066067,1.9956511259079,-0.179683208465576
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,1.06903564929962,0.342146188020706,0.0,-0.0266305580735207,0.0,1.40829122066498,0.0970777943730354,0.0,0.0456021428108215,0.0,1.30473780632019,0.0292277447879314,40.0,3.96540641784668,-0.0151315554976463,0.0,1.0,0.0,0.291233360767365,0.0,0.0,4.29827976226807,0.0,0.317625373601913,0.0,0.233439296483994,0.0,0.0,0.0,7.11111116409302,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.23966932296753,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.027377737686038,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,6.69023466110229,0.0,0.0,0.0,4.3425350189209,0.402368932962418,0.0,3.43006896972656,0.0,2.81349611282349,0.0,0.0,0.0,0.117851130664349,0.0,1.99955224990845,0.0,1.0,0.0,1.20977282524109,0.0,0.0,10.1344566345215,0.0,0.469913214445114,0.0,0.0,9.8303689956665,0.0,0.400000005960464,0.176776692271233,0.0,67.0,0.0,11.9965543746948,0.0,0.0,86.0,0.0,0.0,405.733917236328,2.0,0.0,0.0833333358168602,434.580871582031,0.0,0.819215834140778,11.5500202178955,0.0,0.0,0.142258897423744,524.978576660156,5.66446256637573,0.0,0.0,252.020004272461,0.0,423.533020019531,0.0,0.0,0.0,171.696548461914,4.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.01626551151276,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.29499959945679,35.25,0.0,0.0,2.72839784622192,0.0,0.0,0.0,0.0,0.142258897423744,1.74195027351379,0.0,0.0,0.0,0.0,1.13892531394958,0.0,0.170042678713799,0.0,0.0,0.0196418557316065,0.666426181793213,-0.089079923927784
-InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,0.0,0.0,2.99156379699707,0.703374028205872,3.0,1.17777860164642,0.0,4.75431346893311,0.443738043308258,0.0,-1.50678479671478,3.0,5.24791097640991,0.247279226779938,96.0,3.1143274307251,1.42716073989868,0.0,0.0,0.0,0.923900723457336,0.0,0.0,5.66964483261108,0.0,0.913540661334991,0.0,0.838237881660461,0.0,0.0,0.0,19.0476188659668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.90397834777832,0.0,0.0,0.0,0.600000023841858,5.0,2.15380930900574,0.0111803403124213,0.0,0.0,0.0,0.0,0.0149999996647239,0.0,0.0,33.0,0.0,6.0,0.0,0.0,0.75,15.8280630111694,0.0,0.0,0.0,10.1416206359863,1.0,0.0,7.71707439422607,0.0,6.96276092529297,0.0,0.0,0.0,0.25,0.0,5.47600698471069,0.0,1.5,0.0,3.37944531440735,0.0,0.0,27.8067417144775,0.0,2.75789952278137,0.0,0.0,25.485330581665,0.0,0.375,2.01971244812012,0.0,267.0,0.0,33.5606880187988,0.0,0.0,900.0,0.0,0.0,1059.05322265625,3.0,0.0,0.0680413842201233,1208.64697265625,0.0,0.576307892799377,40.4749946594238,0.0,0.0,0.117851130664349,1604.90612792969,44.124927520752,0.0,0.0,1101.11999511719,0.0,1774.32666015625,0.0,0.0,0.0,1661.34313964844,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1092042922974,169.770004272461,0.0,0.0,5.80719423294067,0.0,1.5,0.0,0.0,0.469574272632599,3.70344209671021,0.0,3.57165241241455,0.0,0.0,2.47279214859009,0.0,0.991718888282776,0.0,6.0,0.0670820400118828,1.28122961521149,-0.926437079906464
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.0,0.0,2.44462609291077,1.06548058986664,0.0,-0.0912425741553307,0.0,3.30553245544434,0.456870913505554,0.0,0.0260024257004261,0.0,4.32414865493774,0.234230920672417,98.0,5.61419296264648,0.0210224129259586,0.0,0.0,0.0,0.708948850631714,0.0,0.0,12.8350505828857,0.0,0.785671353340149,0.0,0.817220211029053,0.0,3.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.85204076766968,0.0,0.0,0.0,1.0,5.37890625,0.0909090936183929,0.0518340393900871,0.0,0.0,0.0,0.0,0.0709469616413116,0.0,0.0,26.0,0.0,1.0,0.0,0.0,0.0,14.5351696014404,0.0,0.0,0.0,9.54171371459961,1.50754058361053,0.0,8.74923896789551,0.0,6.34143400192261,0.0,0.0,0.0,0.117851130664349,0.0,4.92477178573608,0.0,3.53414916992188,1.0,4.02929449081421,0.0,0.0,22.6289024353027,0.0,2.28259062767029,0.0,0.0,22.6889133453369,0.0,0.5,1.55467653274536,0.0,391.0,0.0,31.04541015625,0.0,0.0,951.0,0.0,0.0,1182.14709472656,2.0,0.0,0.151374712586403,1322.13305664062,0.0,0.747806251049042,29.2115936279297,0.0,0.0,0.302046418190002,1709.84033203125,23.8792247772217,0.0,0.0,916.049987792969,0.0,1574.400390625,0.0,0.0,0.0,1222.34228515625,5.32192802429199,0.0,0.0,2.0,0.0833333358168602,0.0,0.0,0.0,0.0,1.0,2.57361125946045,0.0,0.0,0.0,2.53430151939392,0.0,0.0,0.0,0.0,0.0,11.0,0.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,11.2913408279419,74.0500030517578,0.0,0.0,6.13155937194824,0.0,0.965489387512207,0.0,1.0,0.548010885715485,4.40067672729492,1.0,0.0,0.0,0.0,2.57810139656067,2.0,0.322217762470245,2.0,0.0,0.0152145158499479,1.63689124584198,-0.109046876430511
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,0.0,0.492799282073975,1.19650459289551,0.0,0.0339780114591122,0.0,0.348461717367172,0.757668137550354,0.0,-0.0256960652768612,1.0,0.246399641036987,0.473252266645432,60.0,17.1586456298828,-0.00233474373817444,0.0,0.0,0.0,0.157735019922256,0.0,0.0,0.0,0.0,0.111535504460335,0.0,0.0788675099611282,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.0,0.0,0.0,1.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,12.0626316070557,0.0,0.0,0.0,7.80806064605713,0.288675129413605,0.0,5.48407554626465,0.0,3.74740028381348,0.0,0.0,0.0,0.0,0.0,2.18436026573181,0.0,0.0,0.0,1.41957592964172,0.0,0.0,17.4944458007812,0.0,0.915403425693512,0.0,0.0,16.2458248138428,0.0,0.5,0.584787964820862,0.0,319.0,0.0,16.0520210266113,0.0,0.0,656.0,0.0,0.0,732.109069824219,0.0,0.0,0.0,717.381164550781,0.0,0.602951467037201,14.9965543746948,0.0,0.0,0.0,705.705749511719,12.6644620895386,0.0,0.0,1609.03002929688,0.0,646.311584472656,0.0,0.0,0.0,574.810729980469,5.0,0.0,0.0,2.0,0.0769230797886848,0.0,0.0,0.0,0.0,1.0,4.00271654129028,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,11.080849647522,32.6699981689453,0.0,0.0,6.85312223434448,0.0,0.0,0.0,0.0,0.141421362757683,4.6448860168457,0.0,1.0,0.0,0.0,2.97465872764587,2.0,0.0618683211505413,1.0,11.0,0.0,1.8688896894455,-0.0366798937320709
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,-0.0497880317270756,0.0,0.0,0.0,0.0,0.0248940158635378,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,0.0,6.90347480773926,0.0,0.333333343267441,0.0,0.0,14.0,0.0,5.90347480773926,0.0,0.0,10.0,0.0,0.0,144.702377319336,0.0,0.0,0.0,115.754745483398,0.0,0.602510631084442,8.71275329589844,0.0,0.0,0.0,69.4671401977539,0.0,0.0,0.0,37.0200004577637,0.0,26.0635776519775,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.68200039863586,0.0,0.0,0.0,2.10356736183167,0.0,0.0,0.0,0.0,0.0,1.13389337062836,0.0,0.0,0.0,0.0,0.642857134342194,2.0,0.0995760634541512,0.0,2.0,0.0,0.0,-0.0248940158635378
-InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.0,0.0,4.52908420562744,1.48100566864014,0.0,0.0398467965424061,0.0,7.65756464004517,0.76691722869873,0.0,-0.401315569877625,0.0,11.6955518722534,0.430223941802979,96.0,0.0,0.380061894655228,0.0,1.0,0.0,1.85788643360138,0.0,0.0,3.63971734046936,0.0,2.5028281211853,0.0,3.23729252815247,0.0,1.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.17479181289673,0.0,0.0,0.0,1.0,2.28435444831848,1.6836930513382,0.0352668538689613,0.737787961959839,0.0,0.0,0.0,0.113163016736507,0.0,0.0,35.0,0.0,2.0,0.0,0.0,0.0,13.6103658676147,0.0,0.0,0.0,8.35794830322266,1.69714093208313,0.0,8.05367279052734,0.0,7.05027866363525,0.0,0.0,0.0,0.738833427429199,0.0,5.84164619445801,0.0,16.5081443786621,4.0,4.27511739730835,0.0,0.0,21.8723449707031,1.0,2.70922517776489,0.0,0.0,20.9925518035889,0.0,0.5,1.80700981616974,0.0,217.0,0.0,32.763298034668,0.0,0.0,526.0,0.0,0.0,1243.77893066406,0.0,0.0,0.0925925895571709,1501.87438964844,0.0,0.723755717277527,39.9813804626465,0.0,0.0,0.35532808303833,2234.20458984375,39.9677352905273,0.0,0.0,783.049987792969,0.0,2443.60107421875,0.0,0.0,0.0,1904.44226074219,5.16992521286011,0.0,0.0,3.0,0.766309440135956,0.0,0.0,0.0,0.0,2.0,0.825481832027435,0.0,0.0,0.0,8.84905338287354,0.0,0.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,10.3512229919434,,0.0,0.0,5.64225053787231,0.0,0.0,0.0,0.0,0.7866490483284,4.55693292617798,2.0,0.0,0.0,0.0,3.51713538169861,3.0,0.534853518009186,0.0,0.0,0.244888201355934,2.30671811103821,-0.163181290030479
-InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.0,0.0,4.3491005897522,1.55480360984802,0.0,0.00445620203390718,0.0,7.69994640350342,0.855168044567108,0.0,-0.101228602230549,0.0,12.7544097900391,0.491572797298431,106.0,3.81983685493469,-0.2495988458395,0.0,0.0,0.0,1.24713397026062,0.0,0.0,14.0497217178345,0.0,1.77001464366913,0.0,2.27784895896912,0.0,0.0,0.0,13.9591836929321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.080078125,0.0,0.0,0.0,1.0,2.08601188659668,2.20988535881042,0.0614449754357338,0.0,0.0,0.0,0.0,0.116451077163219,0.0,0.0,38.0,0.0,3.0,0.0,0.0,0.0,13.7316865921021,0.0,0.0,0.0,9.01974487304688,1.54314255714417,0.0,8.53448677062988,0.0,7.78956651687622,0.0,0.0,0.0,0.656827688217163,0.0,6.83024263381958,0.0,17.2629127502441,4.0,5.66599321365356,0.0,0.0,22.8723449707031,0.0,3.65047097206116,0.0,0.0,22.6604595184326,0.0,0.5,2.53844237327576,0.0,250.0,0.0,35.3209190368652,0.0,0.0,592.0,0.0,0.0,1242.82580566406,7.0,0.0,0.16573129594326,1529.08776855469,0.0,0.851939380168915,44.0879402160645,0.0,0.0,0.453905135393143,2303.86108398438,43.3010635375977,0.0,0.0,499.049987792969,0.0,2518.5166015625,0.0,0.0,0.0,2031.42248535156,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,9.54488849639893,94.8300018310547,0.0,0.0,5.48376941680908,0.0,0.0,0.0,0.0,0.556400775909424,4.21725702285767,0.0,0.0,0.0,0.0,3.12944197654724,0.0,0.436901986598969,0.0,0.0,0.135983243584633,2.24394965171814,-0.0839909091591835
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,0.0,2.9106605052948,1.25759768486023,1.0,0.0952870771288872,0.0,4.71656513214111,0.696886301040649,0.0,-0.0541943870484829,1.0,6.74198770523071,0.403339833021164,84.0,4.20685720443726,0.0285146664828062,0.0,0.0,0.0,1.03717517852783,0.0,0.0,9.65257549285889,0.0,1.38907468318939,0.0,1.59772276878357,0.0,0.0,0.0,10.1730108261108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.78559994697571,0.0,0.0279508493840694,2.0,0.75,1.55555558204651,0.0,0.114389039576054,0.0,0.0,0.0,0.0,0.155846387147903,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,10.4138488769531,0.0,0.0,0.0,7.2708568572998,1.00306725502014,0.0,6.68555355072021,0.0,6.15541410446167,0.0,0.0,0.0,0.393802672624588,0.0,5.16485643386841,0.0,5.29611921310425,1.0,4.26659250259399,0.0,0.0,16.4399528503418,0.0,2.91870903968811,0.0,0.0,18.3294811248779,0.0,0.428571432828903,2.08540463447571,0.0,182.0,0.0,27.2432613372803,0.0,0.0,324.0,0.0785674229264259,0.0,1030.96740722656,2.0,0.0,0.39694020152092,1246.34375,0.0,0.793193876743317,26.9942226409912,0.577350258827209,0.0,0.666987478733063,1836.91455078125,19.5232849121094,0.5,0.0,519.039978027344,0.0,1711.94055175781,0.0,0.0,0.0,1171.33422851562,4.90689039230347,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.04397451877594,0.0,0.0,0.0,1.67081260681152,0.0,0.0,0.0,0.0,0.0,7.0,0.0,1.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,8.28117847442627,52.0099983215332,0.0,0.0,4.74225807189941,0.0,0.25,0.0,1.0,0.431473314762115,3.56240057945251,1.0,0.63245552778244,0.0,0.0,2.7032482624054,0.0,0.212104231119156,0.0,0.0,0.113039240241051,1.87449431419373,-0.165794491767883
-InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0,0.0,2.10918354988098,1.49697196483612,1.0,0.0625398606061935,0.0,2.78713035583496,0.818955838680267,0.0,0.0527611821889877,2.0,3.64454054832458,0.490683525800705,100.0,15.0166501998901,-0.10362783819437,0.0,1.0,0.0,0.956827700138092,0.0,0.0,11.0710687637329,0.0,1.01747334003448,0.0,1.16747057437897,0.0,0.0,0.0,17.3553714752197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.20918369293213,0.0,0.0,0.0,0.833333313465118,5.9504132270813,0.0,0.0526229776442051,0.0,0.0,0.0,0.0,0.0420931950211525,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.333333343267441,15.0791397094727,0.0,0.0,0.0,10.1858720779419,1.14982986450195,0.0,8.66006851196289,0.0,6.61106395721436,0.0,0.0,0.0,0.0833333358168602,0.0,5.00257158279419,0.0,0.793700516223907,1.0,4.16076517105103,0.0,0.0,22.8544330596924,0.0,2.60735750198364,0.0,0.0,23.9936656951904,0.0,0.454545468091965,1.81965374946594,0.0,377.0,0.0,30.0212841033936,0.0,0.0,1004.0,0.0,0.0,1287.078125,3.0,0.0,0.185395404696465,1434.05639648438,0.0,0.833942949771881,29.1874694824219,0.0,0.0,0.176776692271233,1836.19482421875,25.8277587890625,0.0,0.0,1605.0400390625,0.0,1812.16625976562,0.0,0.0,0.0,1623.35498046875,5.39231729507446,0.0,0.0,3.0,0.481411129236221,0.0,0.0,0.0,0.0,0.0,5.57715082168579,0.0,0.0,0.0,1.59398782253265,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,12.99001121521,,0.0,0.0,7.1244912147522,0.0,0.0,0.0,0.0,0.67165869474411,5.26084232330322,2.0,0.63245552778244,0.0,0.0,3.32289505004883,3.0,0.400459736585617,0.0,3.0,0.0288675129413605,2.08745241165161,-0.269580870866776
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,0.0,2.625896692276,1.46829330921173,0.0,-0.00393617665395141,0.0,4.19573211669922,0.845043420791626,0.0,-0.0354336723685265,0.0,5.75650215148926,0.419675558805466,82.0,4.93842363357544,0.0132399303838611,0.0,0.0,4.0,1.40934145450592,0.0,0.0,14.9440269470215,0.0,2.02224636077881,0.0,2.41060519218445,0.0,0.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.10416650772095,0.0,0.0,0.0,0.800000011920929,2.83111119270325,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.133165210485458,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,11.7067422866821,0.0,0.0,0.0,7.57538747787476,1.32092034816742,0.0,7.11872529983521,0.0,5.54565334320068,0.0,0.0,0.0,0.248005643486977,0.0,4.6497368812561,0.0,5.8963303565979,2.0,3.41102242469788,0.0,0.0,46.8510131835938,0.0,2.17979550361633,0.0,0.0,24.8069496154785,0.0,0.444444447755814,1.25863134860992,0.0,226.0,0.0,39.613899230957,0.0,0.0,426.0,0.0,0.0,1299.10607910156,6.0,0.0,0.136082768440247,1502.29272460938,0.0,0.752122461795807,43.5173721313477,0.0,0.0,0.350732952356339,2054.67749023438,51.0394058227539,0.0,0.0,289.040008544922,0.0,1999.25866699219,0.0,0.0,0.0,1526.74694824219,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,10.9996757507324,0.0,0.0,0.0,5.99385452270508,0.0,0.0,0.0,0.0,0.849628865718842,4.93560838699341,0.0,0.0,0.0,0.0,3.24804782867432,0.0,0.103662103414536,0.0,0.0,0.115324452519417,2.43640160560608,-0.0264039076864719
-InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.0398821197450161,0.0,6.14030265808105,2.34076189994812,0.0,-0.00616595475003123,0.0,9.12922191619873,1.45734167098999,0.0,0.0275149717926979,1.0,10.1778497695923,0.92769855260849,134.0,6.79064464569092,0.0242754928767681,0.0,2.0,0.0,2.67461323738098,0.0,0.0,17.0301761627197,0.0,3.43654584884644,2.16097092628479,3.42996501922607,0.0,2.0,0.0,19.7530860900879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.93499994277954,0.0,0.127240225672722,0.0,0.5,3.70408153533936,1.28049027919769,0.225366085767746,1.90000247955322,0.0,0.0,0.0,0.301487296819687,0.0,0.0,46.0,0.0,2.0,0.0,0.0,0.0,18.1898708343506,0.0,0.0,0.0,11.9012327194214,2.11449432373047,0.0,10.8681240081787,0.117851130664349,10.0932712554932,0.0,0.0,0.0,0.975561857223511,0.0,7.70803689956665,0.0,7.17539262771606,2.0,5.21671295166016,0.16666667163372,2.47687101364136,30.0068016052246,2.0,3.9629693031311,0.0,0.0,30.1552925109863,0.0,0.333333343267441,2.98981118202209,0.0,396.0,0.0,45.8666915893555,0.0,1.0,1297.0,0.19245009124279,0.0,1758.13452148438,0.0,0.0,0.383276641368866,2092.56127929688,0.0,0.653993666172028,55.0207138061523,0.0,0.200000002980232,0.594116032123566,3021.44165039062,53.9104270935059,0.0,0.0,2104.07006835938,0.0,3135.76635742188,0.0,0.0,0.0,3042.1279296875,5.64385604858398,0.0,0.0,2.0,0.200000002980232,0.0,0.0,0.0,0.0,2.0,3.2093026638031,0.0,0.0,0.0,3.49456715583801,0.0,0.63245552778244,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,14.6040258407593,96.3000030517578,0.0,0.0,8.69950199127197,0.0,0.0,0.0,0.0,1.14418661594391,7.0288348197937,2.0,0.0,0.0456435456871986,0.0,5.58913707733154,6.0,0.842974901199341,0.0,6.0,0.329530596733093,3.85256600379944,-0.427885949611664
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,0.0,0.492799282073975,0.425709664821625,0.0,0.0262137614190578,,0.594861328601837,0.0743570029735565,0.0,-0.0205103885382414,1.0,0.492799282073975,0.0192450098693371,34.0,6.08364343643188,-0.00529392994940281,,0.0,,0.169270530343056,,0.0,0.0,0.0,0.167420729994774,0.0,0.124555848538876,0.0,2.0,0.0,6.125,0.0,0.0,0.0,0.0,,0.0,,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0527046285569668,0.0,0.0,0.0,,0.0235702265053988,,,7.0,0.0,0.0,0.0,,0.0,5.81999111175537,0.0,,,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,,,0.0,,1.59538793563843,,0.0,0.0,1.10517168045044,0.0,0.0,9.49444484710693,0.0,0.348461717367172,0.0,,9.24582481384277,,0.400000005960464,0.144337564706802,0.0,60.0,0.0,10.218207359314,0.0,0.0,64.0,0.0,,319.698303222656,0.0,0.0,0.102062076330185,336.064819335938,,0.376152127981186,8.16273975372314,0.0,0.0,0.0721687823534012,376.606994628906,3.83036923408508,0.0,,200.029998779297,0.0,254.740447998047,0.0,0.0,0.0,77.1227722167969,4.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,4.57869625091553,32.6699981689453,,,2.66485953330994,0.0,0.0,,0.0,0.100000001490116,1.75435984134674,0.0,1.0,0.0,0.0,1.15217506885529,2.0,0.0660639554262161,1.0,3.0,0.0,0.703065752983093,-0.0370451211929321
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0170103460550308,0.0,4.12805366516113,1.28309404850006,0.0,-0.0653489530086517,0.0,5.11439657211304,0.685382962226868,0.0,0.163060948252678,0.0,5.82603883743286,0.392142742872238,106.0,9.90748405456543,-0.078241765499115,0.0,2.0,1.0,1.43263149261475,0.0,0.0,14.4015293121338,0.0,1.59116077423096,1.57125854492188,1.47534155845642,0.0,0.0,0.0,17.3553714752197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.51300716400146,0.0,0.0,0.0,0.857142865657806,4.73338222503662,0.0,0.0555555559694767,0.816496610641479,0.0,0.0,0.0,0.0706150457262993,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,15.4578189849854,0.0,0.0,0.0,9.9198522567749,2.08073353767395,0.0,9.30275917053223,0.20412415266037,7.37979888916016,0.0,0.0,0.0,0.576132595539093,0.0,5.11881542205811,0.0,2.45254445075989,2.0,3.89253330230713,0.144337564706802,1.42066359519958,31.0361614227295,1.0,2.48553776741028,0.0,0.0,25.6121978759766,0.0,0.461538463830948,1.7287585735321,0.0,426.0,0.0,38.0025863647461,0.0,1.0,1040.0,0.0,0.0,1299.17041015625,4.0,0.0,0.16666667163372,1477.47668457031,0.0,0.953983008861542,38.7770576477051,0.0,0.333333343267441,0.23848395049572,1996.11413574219,28.2801055908203,0.0,0.0,1101.0400390625,0.0,1908.12280273438,0.0,0.0,0.0,1540.85986328125,5.39231729507446,0.0,0.0,3.0,0.944940805435181,0.0,0.0,0.0,0.0,1.0,3.53533577919006,0.0,0.0,0.0,2.88494110107422,0.0,2.0800838470459,0.0,0.0,0.0,10.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,12.9774408340454,35.5299987792969,0.0,0.0,6.93442583084106,0.0,0.0,0.0,0.0,1.12360525131226,5.57166004180908,1.0,0.0,0.102062076330185,0.0,3.33383083343506,2.0,0.454747587442398,0.0,0.0,0.103465132415295,2.06583952903748,-0.245654344558716
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,0.0,1.08925569057465,0.307913690805435,1.0,0.0139139862731099,0.0,1.33925569057465,0.0854465588927269,0.0,0.0307378731667995,0.0,1.37377345561981,0.034988209605217,44.0,3.30192732810974,-0.128197506070137,0.0,0.0,0.0,0.260300755500793,0.0,0.0,4.29827976226807,0.0,0.250304788351059,0.0,0.180872112512589,0.0,0.0,0.0,8.10000038146973,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,2.28571438789368,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0124225998297334,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,7.39734125137329,0.0,0.0,0.0,4.8425350189209,0.402368932962418,0.0,3.78362226486206,0.0,3.09851837158203,0.0,0.0,0.0,0.117851130664349,0.0,2.03653573989868,0.0,1.0,1.0,1.41711032390594,0.0,0.0,11.8544330596924,0.0,0.569035589694977,0.0,0.0,11.1906356811523,0.0,0.5,0.319035589694977,0.0,90.0,0.0,13.5502986907959,0.0,0.0,121.0,0.0,0.0,429.152160644531,1.0,0.0,0.102062076330185,460.870361328125,0.0,0.754344582557678,12.8823909759521,0.816496610641479,0.0,0.0589255653321743,546.823059082031,8.49511051177979,0.0,0.0,199.039993286133,0.0,455.392456054688,0.0,0.0,0.0,253.048461914062,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.24221324920654,68.0100021362305,0.0,0.0,2.75321388244629,0.0,0.200000002980232,0.0,1.0,0.134364366531372,1.70935046672821,3.0,0.0,0.0,0.0,1.07360363006592,0.0,0.230345711112022,0.0,0.0,0.0170103460550308,0.586622178554535,-0.109142914414406
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.0215435195714235,0.0,9.18268394470215,4.67465209960938,0.0,0.0794775411486626,0.0,12.594898223877,2.75729990005493,0.0,0.011536018922925,2.0,16.6603031158447,1.93922328948975,264.0,0.0,0.0198524110019207,0.0,0.0,0.0,4.08025169372559,2.0,0.0,47.9925193786621,0.0,4.78781795501709,0.0,5.29584264755249,0.0,4.0,0.0,41.1694107055664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.5562133789062,0.0,0.0,0.0,1.0,11.2753019332886,1.77920365333557,0.138888895511627,0.0,0.0,0.0,0.0,0.173610210418701,0.0,0.0,83.0,0.0,2.0,0.0,0.0,0.300000011920929,36.053466796875,0.0,0.0,0.0,23.7607192993164,5.20675182342529,0.0,22.8451671600342,0.577350258827209,17.6946544647217,0.0,0.0,0.0,1.36602544784546,0.0,14.1782999038696,0.0,9.47722816467285,6.0,11.7683525085449,0.288675129413605,0.0,67.9822845458984,0.0,7.80030679702759,0.0,0.0,74.1736373901367,0.0,0.5,6.47599363327026,0.0,1794.0,0.0,92.9803619384766,0.0,0.0,11070.0,0.0,0.0,4264.60888671875,8.0,0.0,0.416666656732559,4979.916015625,0.0,0.930908501148224,95.3260955810547,0.0,0.0,0.489859610795975,7022.80517578125,93.8275375366211,0.0,0.0,6766.10986328125,0.0,7465.72509765625,0.0,0.0,0.0,7185.51123046875,6.64385604858398,0.0,0.0,4.0,0.622772395610809,0.0,0.0,0.0,0.0,4.0,11.5299348831177,0.0,0.0,0.0,5.55773210525513,0.0,0.0,0.0,0.0,0.0,25.0,0.0,3.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,29.7386074066162,134.990005493164,0.0,0.0,18.5167102813721,0.0,0.0,0.0,0.0,2.27172470092773,14.4509553909302,0.0,0.0,0.0646305605769157,0.0,9.95927715301514,6.0,0.712259769439697,0.0,4.0,0.408600777387619,6.76047611236572,-0.432945042848587
-InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.0550966337323189,0.0,7.20385980606079,2.52015900611877,0.0,-0.050428744405508,0.0,11.11021900177,1.52538549900055,0.0,-0.00929171871393919,0.0,12.7608585357666,0.991134285926819,142.0,6.79064464569092,0.0454824157059193,0.0,2.0,0.0,3.07863640785217,0.0,0.0,17.0301761627197,0.0,4.12084150314331,2.16097092628479,4.18836498260498,0.0,2.0,0.0,20.7270412445068,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.78799343109131,0.0,0.127240225672722,0.0,0.5,3.6800000667572,1.77613854408264,0.277311682701111,2.34654211997986,0.0,0.0,0.0,0.393492609262466,0.0,0.0,50.0,0.0,2.0,0.0,0.0,0.0,19.1125202178955,0.0,0.0,0.0,12.247184753418,2.73552751541138,0.0,11.6331567764282,0.262188702821732,10.6367406845093,0.0,0.0,0.0,1.089315533638,0.0,8.13015460968018,0.0,7.17539262771606,2.0,5.64428043365479,0.214779183268547,2.47687101364136,31.781270980835,2.0,4.1104941368103,0.0,0.0,31.7087574005127,0.0,0.333333343267441,3.1780207157135,0.0,417.0,0.0,49.8629684448242,0.0,1.0,1430.0,0.16666667163372,0.0,1815.18688964844,0.0,0.0,0.498593986034393,2179.55126953125,0.0,,60.3490829467773,0.0,0.200000002980232,0.846446871757507,3222.60229492188,57.0169906616211,0.0,0.0,2159.080078125,0.0,3377.220703125,0.0,0.0,0.0,3171.91845703125,5.70043992996216,0.0,0.0,2.0,0.200000002980232,0.0,0.0,0.0,0.0,3.0,3.2093026638031,0.0,0.0,0.0,3.49456715583801,0.0,0.63245552778244,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,15.0122747421265,110.129997253418,0.0,0.0,8.88207626342773,0.0,0.0,0.0,0.0,1.38454484939575,7.39244318008423,2.0,0.0,0.0983481705188751,0.0,5.86852264404297,6.0,0.901853799819946,0.0,6.0,0.372563749551773,4.0781135559082,-0.393336892127991
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0294289961457253,0.0,8.33922290802002,3.52950191497803,0.0,0.0241222865879536,0.0,12.3828163146973,2.13690209388733,0.0,0.112716481089592,0.0,18.9936370849609,1.22671616077423,196.0,9.63172817230225,-0.013617554679513,0.0,0.0,0.0,2.99742436408997,3.0,0.0,25.0386791229248,0.0,3.97837042808533,0.0,5.30965948104858,0.0,2.0,0.0,28.0193901062012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.2849998474121,0.0,0.0,2.0,1.0,6.02770090103149,6.50976037979126,0.0902777761220932,0.0,0.0,0.0,0.0,0.179156795144081,0.0,0.0,64.0,0.0,3.0,0.0,0.0,0.0,25.7587833404541,0.0,0.0,0.0,16.175687789917,5.5665111541748,0.0,17.562255859375,0.866025388240814,12.5186796188354,0.0,0.0,0.0,1.54825413227081,0.0,10.4897203445435,0.0,13.0609722137451,4.0,9.35740375518799,0.380039840936661,0.0,61.8479270935059,0.0,7.13823366165161,0.0,0.0,67.0414047241211,0.0,0.5,5.03883171081543,0.0,832.0,0.0,81.6390533447266,0.0,0.0,3614.0,0.0,0.0,3178.17797851562,6.0,0.0,0.25,3837.17309570312,0.0,0.896371245384216,86.2154388427734,0.0,0.0,0.534966230392456,5824.39501953125,97.7815780639648,0.0,0.0,1514.15002441406,0.0,6242.1796875,0.0,0.0,0.0,5897.943359375,6.12928295135498,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,2.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,18.5214252471924,229.710006713867,0.0,0.0,11.7927474975586,0.0,1.0,0.0,1.0,1.75760328769684,9.59864616394043,0.0,0.0,0.0969458445906639,0.0,6.48953294754028,0.0,0.790047883987427,1.0,0.0,0.36704757809639,4.6714391708374,-0.361113160848618
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,0.0,0.70710676908493,0.491639584302902,0.0,-0.00176034099422395,0.0,0.916666686534882,0.172737121582031,0.0,0.000579445681069046,0.0,0.942809045314789,0.0783464834094048,46.0,6.94562911987305,7.68957906984724e-05,0.0,1.0,0.0,0.314661234617233,0.0,0.0,6.08555364608765,0.0,0.331264495849609,0.0,0.273924201726913,0.16666667163372,0.0,0.0,5.76000022888184,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,2.31952667236328,0.0,0.0,0.0,0.666666686534882,1.27999997138977,0.0,0.087630569934845,0.0,0.0,0.0,0.0,0.0826685503125191,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,6.10444784164429,0.0,0.0,0.0,4.46632671356201,0.333333343267441,0.0,3.73552012443542,0.0,2.64982986450195,0.0,0.0,0.0,0.0833333358168602,0.0,2.07697582244873,0.0,1.0,1.0,1.44570577144623,0.0,0.0,9.77446937561035,0.0,0.589255630970001,0.288675129413605,0.0,10.6641836166382,0.0,0.400000005960464,0.333333343267441,0.0,79.0,0.16666667163372,10.3320922851562,0.0,0.0,87.0,0.0,0.0,410.767578125,1.0,0.0,0.268728733062744,464.388854980469,0.0,0.870695114135742,9.66418361663818,0.0,0.0,0.294627815485001,490.266815185547,5.66418409347534,0.0,0.0,252.009994506836,0.0,399.434936523438,0.0,0.0,0.0,189.687911987305,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,5.07945680618286,12.5299997329712,0.0,0.0,3.13198447227478,0.0,0.0,0.0,0.0,0.179558381438255,2.23265886306763,0.0,0.0,0.0,0.0,1.3380241394043,1.0,0.17878982424736,0.0,1.0,0.0277777779847383,0.860139191150665,-0.0882934257388115
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,0.0,1.30262875556946,0.682373344898224,0.0,0.359437346458435,0.0,2.45553708076477,0.463609933853149,0.0,-0.39618182182312,0.0,2.7310836315155,0.144208952784538,64.0,0.0,0.28693875670433,0.0,0.0,1.0,0.485017627477646,0.0,0.0,1.07456994056702,0.0,0.697168111801147,0.0,0.655602872371674,0.0,0.0,0.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77777767181396,0.0,0.0,0.0,1.0,4.3878116607666,0.0,0.0180421955883503,0.0,0.0,0.0,0.0,0.0365953594446182,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,10.5520420074463,0.0,0.0,0.0,6.61339235305786,1.10517168045044,0.0,5.96255350112915,0.0,3.63973236083984,0.0,0.0,0.0,0.0,0.0,3.40121817588806,0.0,2.38110160827637,0.0,2.16166663169861,0.0,0.0,23.5126934051514,0.0,1.70418262481689,0.0,0.0,17.6135902404785,0.0,0.5,0.670489072799683,0.0,166.0,0.0,25.9030170440674,0.0,0.0,319.0,0.0,0.0,820.031860351562,0.0,0.0,0.0680413842201233,895.083557128906,0.0,0.866917252540588,21.7315120697021,0.0,0.0,0.164266422390938,1123.84509277344,25.4038944244385,0.0,0.0,718.059997558594,0.0,1023.17156982422,0.0,0.0,0.0,886.213745117188,4.80735492706299,0.0,0.0,3.0,0.595275402069092,0.0,0.0,0.0,0.0,0.0,0.819827675819397,0.0,0.0,0.0,3.46729731559753,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,9.39012813568115,,0.0,0.0,5.11545133590698,0.0,4.0612621307373,0.0,3.0,0.533665716648102,3.60706901550293,0.0,0.0,0.0,0.0,1.68543088436127,4.0,0.360783010721207,2.0,1.0,0.0,1.23819923400879,-0.337742358446121
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,0.0,2.47916269302368,0.695703029632568,0.0,-0.243061184883118,0.0,2.86081576347351,0.35623100399971,0.0,0.00106764759402722,0.0,3.16954231262207,0.214285716414452,50.0,0.200000002980232,0.00247908150777221,0.0,0.0,0.0,1.00509333610535,0.0,0.0,3.61440801620483,0.0,1.10625565052032,0.0,1.08679091930389,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.61224508285522,0.0,0.0,0.0,0.75,3.515625,1.66881787776947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,4.0,0.0,0.0,0.0,9.72361469268799,0.0,0.0,0.0,5.54011106491089,0.856304705142975,0.0,4.48929786682129,0.0,3.91238260269165,0.0,0.0,0.0,0.383276641368866,0.0,1.7799928188324,0.0,3.96540641784668,0.0,0.753101885318756,0.0,0.0,101.614059448242,0.0,0.268245965242386,0.0,0.0,23.6337184906006,0.0,0.428571432828903,0.0555555559694767,0.0,114.0,0.0,27.9620876312256,0.0,0.0,206.0,0.0,0.0,681.130615234375,0.0,0.0,0.0,706.594787597656,0.0,0.721703469753265,47.3452606201172,0.0,0.0,0.0,827.613708496094,41.906608581543,0.0,0.0,397.059997558594,0.0,817.472778320312,0.0,0.0,0.0,606.471252441406,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,9.44039058685303,80.9199981689453,2.0,0.0,5.6267523765564,0.0,0.0,0.0,0.0,0.382951110601425,3.71944761276245,0.0,0.0,0.0,0.0,2.78131771087646,2.0,0.443036794662476,0.0,2.0,0.0766553282737732,1.40377366542816,-0.026647724211216
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,,0.901047587394714,0.347453951835632,,0.0023791769053787,,0.937443673610687,0.117238402366638,,-0.00613918621093035,,1.06903564929962,0.0226804614067078,40.0,3.30192732810974,-0.0500536113977432,,,,0.232675105333328,,0.0,5.65685415267944,,0.208409935235977,0.0,0.169471442699432,0.0,0.0,,7.11111116409302,0.0,,,0.0,,0.0,,3.23966932296753,,0.0,0.0,1.0,2.0,0.0,0.0277777779847383,0.200000002980232,,,,0.0237628296017647,,,9.0,,,0.0,,0.0,6.69023466110229,0.0,,,4.3256983757019,0.492799282073975,,3.53414583206177,0.0,2.7127788066864,0.0,,,0.0,,1.73736357688904,,0.333333343267441,0.0,1.37377345561981,0.0,0.0,10.5489377975464,0.0,0.686886727809906,0.0,,9.99627590179443,,0.5,0.117851130664349,0.0,77.0,0.0,12.3283681869507,0.0,0.0,90.0,0.0,,366.640869140625,2.0,0.0,0.0833333358168602,391.148651123047,,0.815545678138733,10.3283681869507,0.0,0.0,0.142258897423744,466.898284912109,4.66418409347534,0.0,,217.020004272461,,352.550903320312,0.0,,,137.953765869141,4.16992521286011,,,1.0,0.0,,,,,,1.15470051765442,,0.0,0.0,0.63245552778244,,0.0,0.0,,,6.0,0.0,0.0,4.0,,0.0,,,,0.0,5.16486310958862,29.4599990844727,,,2.65734648704529,0.0,0.0,,,0.142576977610588,1.69802534580231,0.0,0.0,0.0,,1.0724231004715,0.0,0.205934926867485,,0.0,0.0,0.58222097158432,-0.100861392915249
-InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,0.0170103460550308,0.0,3.31168484687805,1.41550195217133,0.0,0.137000605463982,0.0,5.94178485870361,0.714063823223114,0.0,-0.0358856171369553,0.0,8.12590408325195,0.390917837619781,100.0,13.8074445724487,0.00192019098903984,0.0,1.0,1.0,1.21979415416718,0.0,0.0,13.2383785247803,0.0,1.64333522319794,4.25141477584839,1.78433132171631,0.0,0.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.31985712051392,0.0,0.0,0.0,0.800000011920929,3.81440448760986,0.0,0.0598527938127518,0.5,0.0,0.0,0.0,0.0614234358072281,0.0,0.0,32.0,0.0,1.0,0.0,0.0,0.0,14.5875759124756,1.0,0.0,0.0,9.58135223388672,1.50997591018677,0.0,8.47641754150391,0.0833333358168602,6.69366836547852,0.0,0.0,0.0,0.380039840936661,0.0,5.66093254089355,0.0,1.75078201293945,2.0,4.58608055114746,0.0833333358168602,2.37841415405273,29.6216793060303,1.0,2.56053900718689,0.0,0.0,24.1141986846924,0.0,0.444444447755814,1.71453738212585,0.0,284.0,0.0,35.7811508178711,0.0,1.0,747.0,0.0,0.0,1367.17810058594,3.0,0.0,0.185395404696465,1596.19555664062,0.0,0.618129670619965,38.0622100830078,0.0,0.0,0.176031038165092,2233.810546875,38.7749366760254,0.0,0.0,709.039978027344,0.0,2405.55786132812,1.0,0.0,0.0,2208.69775390625,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.52216148376465,0.0,0.0,0.0,1.0433896780014,0.0,0.5,1.0,0.0,0.0,10.0,0.0,1.0,9.0,0.0,0.0,1.0,0.0,0.0,0.0,11.2628583908081,53.310001373291,0.0,0.0,6.21952772140503,1.0,0.0,0.0,0.0,0.616885542869568,4.54209280014038,0.0,0.0,0.0255155190825462,0.0,3.13607048988342,0.0,0.283767193555832,0.0,0.0,0.109708048403263,2.10910487174988,-0.234181568026543
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,0.40824830532074,0.0,0.0,0.00947097409516573,0.0,0.0,0.0,0.0,-0.00710728205740452,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,1.0,0.327326834201813,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.28445720672607,0.0,0.0,0.0,2.27005553245544,0.40824830532074,0.0,1.80209517478943,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,12.7127532958984,0.0,0.0,0.0,0.0,5.95173740386963,0.0,0.333333343267441,0.0,0.0,19.0,0.0,5.95173740386963,0.0,0.0,18.0,0.0,0.0,202.214141845703,0.0,0.0,0.0,177.264175415039,0.0,0.755682706832886,5.90347480773926,0.0,0.0,0.0,156.362060546875,0.0,0.0,0.0,101.01000213623,0.0,62.833869934082,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.21124362945557,0.0,0.0,0.0,1.94332885742188,0.0,0.0,0.0,0.0,0.288675129413605,1.40467715263367,1.0,0.0,0.0,0.0,0.654653668403625,2.0,0.0280767232179642,0.0,0.0,0.0,0.0,-0.0164020527154207
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.492799282073975,0.580877065658569,0.0,0.0289574041962624,,0.594861328601837,0.271750599145889,0.0,-0.0211941730231047,1.0,0.55258584022522,0.111803397536278,40.0,6.12046384811401,-0.00434306636452675,,0.0,,0.182246178388596,0.0,0.0,0.0,0.0,0.207735031843185,0.0,0.211535513401031,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,8.10000038146973,0.0,0.0,0.0,1.0,6.40000009536743,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,10.0,0.0,0.0,0.0,,0.0,8.52709770202637,0.0,,,5.34606504440308,0.20412415266037,0.0,3.55873084068298,0.0,2.509202003479,0.0,,,0.0,,1.53818440437317,,0.0,0.0,1.07014954090118,0.0,0.0,12.4944448471069,0.0,0.564968049526215,0.0,,11.2458248138428,,0.5,0.144337564706802,0.0,116.0,0.0,11.218207359314,0.0,0.0,188.0,0.0,,451.663146972656,0.0,0.0,0.0,442.697601318359,,0.672103881835938,11.3289251327515,0.0,0.0,0.0,445.069641113281,10.3289251327515,0.0,,674.030029296875,0.0,412.456115722656,0.0,0.0,0.0,345.194702148438,4.45943164825439,,,2.0,0.125,0.0,0.0,0.0,0.0,1.0,3.65134453773499,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,,0.0,7.54531621932983,32.6699981689453,,,4.42924308776855,0.0,0.0,,0.0,0.100000001490116,2.74241948127747,0.0,1.0,0.0,0.0,1.65503239631653,4.0,0.0583857148885727,1.0,6.0,0.0,0.874708950519562,-0.0322742648422718
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,0.0,0.0,0.0912870913743973,0.0,-0.195368334650993,0.0,0.0,0.020412415266037,0.0,0.228310003876686,0.0,0.0,0.0,22.0,2.94168281555176,-0.0316665060818195,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.0,6.0,0.16666667163372,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,3.41421365737915,0.0,0.0,2.06066012382507,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.353553384542465,0.0,0.0,9.32340717315674,0.0,0.176776692271233,0.0,0.0,7.32836771011353,0.0,0.5,0.0,0.0,54.0,0.0,6.32836771011353,0.0,0.0,56.0,0.0,0.0,170.66926574707,0.0,0.0,0.0,154.852432250977,0.0,0.780843913555145,5.54893827438354,0.0,0.0,0.0,127.578620910645,3.66418385505676,0.0,0.0,214.029998779297,0.0,96.8373794555664,0.0,0.0,0.0,66.9539566040039,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13110256195068,49.689998626709,0.0,0.0,2.209805727005,0.0,0.0,0.0,0.0,0.0,1.05958604812622,0.0,0.0,0.0,0.0,0.471249312162399,4.0,0.371823161840439,0.0,4.0,0.0,0.231161519885063,-0.141223073005676
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,,1.05047678947449,0.431203037500381,,0.0124858040362597,,1.38447082042694,0.141808107495308,,-0.00854060240089893,,1.6854807138443,0.0676819086074829,50.0,3.30192732810974,-0.0379810817539692,,,,0.259400397539139,,0.0,6.29469060897827,,0.290459334850311,0.0,0.271665543317795,0.0,0.0,,9.09090900421143,0.0,,,0.0,,0.0,,4.13265323638916,,0.0,,0.75,3.26530623435974,0.142857149243355,0.0277777779847383,0.0,,,,0.0248451996594667,,,11.0,,,0.0,,,8.26758480072021,0.0,,,5.18154048919678,0.901047587394714,,4.75544691085815,0.0,2.94016623497009,0.0,,,0.0,,2.23148417472839,,0.965489387512207,0.0,1.74555850028992,0.0,0.0,12.9089260101318,0.0,0.788991153240204,0.0,,11.9965543746948,,0.428571432828903,0.532657027244568,0.0,115.0,0.0,16.0482978820801,0.0,,166.0,0.0,,492.451721191406,2.0,0.0,0.0833333358168602,529.390014648438,,0.922457575798035,12.3286466598511,0.0,0.0,0.142258897423744,645.596069335938,9.16246128082275,0.0,,290.029998779297,,511.763366699219,0.0,,,331.091003417969,4.45943164825439,,,1.0,0.0,,,,,,0.894427180290222,,0.0,0.0,1.14471423625946,,0.0,0.0,,,6.0,0.0,1.0,4.0,,0.0,,,,0.0,6.15104198455811,52.8199996948242,,,3.21579432487488,0.0,0.0,,,0.249071195721626,2.17541480064392,1.0,,0.0,,1.14061212539673,1.0,0.186470657587051,,0.0,0.0,0.71400249004364,-0.090660572052002
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.0,0.0,1.82679963111877,0.260017931461334,0.0,0.104724012315273,0.0,2.51716542243958,0.118283443152905,0.0,-0.127821713685989,1.0,2.09006261825562,0.0835764557123184,54.0,0.0,0.0498066768050194,,0.0,1.0,0.634818494319916,0.0,0.0,1.5,0.0,0.538956046104431,0.0,0.381697088479996,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.45333337783813,0.0,0.0,0.0,0.75,5.33333349227905,0.577757060527802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,2.0,0.0,,0.0,10.430721282959,0.0,,0.0,5.98526954650879,1.11336660385132,0.0,5.26460075378418,0.0,3.25796985626221,0.0,0.0,,0.232307806611061,0.0,2.34114027023315,,0.965489387512207,0.0,0.959681570529938,0.0,0.0,24.1161251068115,0.0,0.426346361637115,0.0,0.0,16.1941165924072,0.0,0.428571432828903,0.358304977416992,0.0,133.0,0.0,22.7433204650879,0.0,0.0,272.0,0.0,0.0,560.079223632812,0.0,0.0,0.0,586.116027832031,,0.809408783912659,22.8540382385254,0.0,0.0,0.0,685.151123046875,25.4611034393311,0.0,0.0,420.070007324219,0.0,632.646728515625,0.0,0.0,0.0,518.903930664062,4.70043992996216,0.0,0.0,2.0,0.142857149243355,0.0,0.0,0.0,0.0,1.0,0.63245552778244,0.0,0.0,0.0,2.18224716186523,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,8.14001655578613,85.4899978637695,0.0,0.0,4.10362243652344,0.0,0.333333343267441,,0.0,0.577800571918488,3.1215512752533,0.0,1.41421353816986,0.0,0.0,1.31169557571411,4.0,0.34562623500824,2.0,1.0,0.077012374997139,0.669717490673065,-0.202249526977539
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.0,0.0,1.07524120807648,0.568886876106262,0.0,0.00628252327442169,0.0,1.62162148952484,0.235598087310791,0.0,-0.00526176439598203,0.0,1.81219387054443,0.141670480370522,58.0,4.25141477584839,-0.0343243405222893,,1.0,0.0,0.300014048814774,0.0,0.0,6.74402570724487,0.0,0.388213247060776,0.0,0.347315818071365,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,0.0,0.0,0.0,,5.671875,0.0,0.0,0.0,0.800000011920929,4.15224933624268,0.0,0.0277777779847383,0.142857149243355,0.0,0.0,0.0,0.0237628296017647,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,9.68179798126221,0.0,,0.0,6.21954536437988,0.816496610641479,0.0,5.30497550964355,0.0,3.46798777580261,0.0,0.0,,0.0,0.0,2.83077645301819,,0.965489387512207,0.0,2.06282901763916,0.0,0.0,14.9089260101318,0.0,1.10268676280975,0.0,0.0,14.3286466598511,0.0,0.444444447755814,0.840018510818481,0.0,171.0,0.0,18.3803901672363,0.0,0.0,280.0,0.0,0.0,611.956970214844,2.0,0.0,0.0833333358168602,656.833068847656,,0.842608034610748,15.3286466598511,0.0,0.0,0.117851130664349,801.6083984375,13.1624612808228,0.0,0.0,520.030029296875,0.0,702.356567382812,0.0,0.0,0.0,530.594482421875,4.70043992996216,0.0,0.0,2.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,2.45063710212708,0.0,0.0,0.0,1.61887037754059,0.0,0.0,0.0,,0.0,6.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,7.81918334960938,41.8199996948242,0.0,0.0,4.19209384918213,0.0,0.0,,0.0,0.242576986551285,2.58593082427979,1.0,0.0,0.0,0.0,1.43862783908844,3.0,0.27417328953743,1.0,1.0,0.0,0.970399975776672,-0.143512085080147
-InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0269294008612633,0.0,5.00266027450562,2.69904756546021,0.0,0.154204249382019,0.0,7.12658929824829,1.74055171012878,0.0,-0.082136370241642,1.0,9.75466823577881,0.906793415546417,110.0,4.46858263015747,0.0356410294771194,0.0,0.0,1.0,2.53184008598328,1.0,0.0,11.9949750900269,0.0,3.68189668655396,0.0,4.62019157409668,0.0,0.0,0.0,17.3553714752197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.62993574142456,0.0,0.0,0.0,0.800000011920929,3.85484838485718,1.44224953651428,0.0767608880996704,0.0,0.0,0.0,0.0,0.2112747579813,0.0,0.0,35.0,0.0,1.0,0.0,0.0,0.0,15.7840929031372,0.0,0.0,0.0,9.7132511138916,2.48182725906372,0.0,9.83087253570557,0.16666667163372,7.39726877212524,0.0,0.0,0.0,0.854316294193268,0.0,5.84961462020874,0.0,4.39421653747559,1.0,4.41296148300171,0.16666667163372,0.0,38.2983703613281,2.0,2.95849251747131,0.0,0.0,33.8443412780762,0.0,0.444444447755814,1.62857556343079,0.0,311.0,0.0,48.0654106140137,0.0,0.0,888.0,0.0,0.0,1739.97216796875,3.0,0.0,0.136082768440247,2047.27709960938,0.0,0.884173631668091,52.3503837585449,0.0,0.0,0.311449229717255,2948.66162109375,52.4821090698242,0.0,0.0,1180.06994628906,0.0,3016.94311523438,0.0,0.0,0.0,2547.84643554688,5.39231729507446,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,3.0,3.00788450241089,0.0,0.0,0.0,2.7623987197876,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,13.1282472610474,83.0599975585938,0.0,0.0,7.93219137191772,0.0,0.0,0.0,0.0,1.49243760108948,7.21116828918457,1.0,0.0,0.0323152802884579,0.0,4.99806213378906,4.0,0.429036676883698,0.0,3.0,0.248749971389771,3.93716096878052,-0.248921349644661
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,0.0,0.288675129413605,0.92238312959671,0.0,-0.000899653183296323,0.0,0.20412415266037,0.563835024833679,0.0,-0.00447875773534179,0.0,0.144337564706802,0.336191564798355,52.0,15.159595489502,-0.000235530198551714,0.0,0.0,0.0,0.0456435456871986,0.0,0.0,2.20812511444092,0.0,0.0322748608887196,0.0,0.0228217728435993,0.0,0.0,0.0,14.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,1.0,13.0909090042114,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,10.6484184265137,0.0,0.0,0.0,6.77005577087402,0.40824830532074,0.0,5.01094913482666,0.0,2.88502788543701,0.0,0.0,0.0,0.0,0.0,1.86324608325958,0.0,0.0,0.0,1.19251394271851,0.0,0.0,15.9089260101318,0.0,0.754846334457397,0.0,0.0,13.8303689956665,0.0,0.5,0.471256941556931,0.0,239.0,0.0,14.6048383712769,0.0,0.0,444.0,0.0,0.0,602.90673828125,0.0,0.0,0.0,586.766906738281,0.0,0.630816161632538,11.8303689956665,0.0,0.0,0.0,566.572570800781,10.8303689956665,0.0,0.0,1114.03002929688,0.0,503.162384033203,0.0,0.0,0.0,450.078277587891,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,9.00387954711914,63.3199996948242,0.0,0.0,5.68953275680542,0.0,0.0,0.0,0.0,0.0645497217774391,3.76084089279175,1.0,0.0,0.0,0.0,2.34476637840271,1.0,0.221651524305344,0.0,10.0,0.0,1.48122346401215,-0.105205483734608
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,0.0,1.90646553039551,0.882434666156769,0.0,-0.0284371599555016,0.0,2.17398381233215,0.400378197431564,0.0,-0.00840331241488457,1.0,2.34318876266479,0.195322379469872,82.0,10.268575668335,-0.0181623548269272,0.0,0.0,0.0,0.732135653495789,0.0,0.0,9.12838077545166,0.0,0.641809463500977,0.0,0.560363829135895,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.80529308319092,0.0,0.0,0.0,0.833333313465118,4.30178308486938,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0391895808279514,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,12.0875759124756,0.0,0.0,0.0,8.25401973724365,0.90824830532074,0.0,7.10620880126953,0.0,5.54212856292725,0.0,0.0,0.0,0.16666667163372,0.0,4.09079313278198,0.0,0.793700516223907,0.0,3.1776864528656,0.0,0.0,18.079963684082,0.0,1.94663918018341,0.0,0.0,19.1909141540527,0.0,0.454545468091965,1.24664199352264,0.0,305.0,0.0,24.3294811248779,0.0,0.0,606.0,0.0,0.0,958.616821289062,3.0,0.0,0.185395404696465,1057.57214355469,0.0,0.319064259529114,22.6618518829346,0.0,0.0,0.179206877946854,1328.20788574219,16.1632976531982,0.0,0.0,817.030029296875,0.0,1187.27197265625,0.0,0.0,0.0,847.483947753906,5.08746290206909,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,2.92057275772095,0.0,0.0,0.0,1.39247667789459,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0377931594849,27.9599990844727,0.0,0.0,5.49729824066162,0.0,1.0,0.0,0.0,0.447213590145111,3.94637417793274,0.0,0.365148365497589,0.0,0.0,2.40324068069458,0.0,0.148796811699867,2.0,0.0,0.0745356008410454,1.42757225036621,-0.0540534742176533
-InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,0.0,1.0,2.28916168212891,0.407811045646667,2.0,-0.0262072198092937,0.0,2.90863704681396,0.208117932081223,2.0,0.301262348890305,0.0,3.23302745819092,0.0853527933359146,72.0,1.0,-0.287125289440155,0.0,0.0,0.0,0.377327859401703,0.0,0.0,3.69772696495056,0.0,0.413099646568298,0.0,0.327450573444366,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24489784240723,0.0,0.0544331036508083,0.0,1.0,2.34319519996643,0.595275402069092,0.0515597760677338,1.55976951122284,0.0,0.0,0.0,0.0492051392793655,0.0,0.0,16.0,0.0,1.0,0.0,0.0,0.0,10.1293916702271,0.0,0.0,0.0,6.66470384597778,1.12200844287872,0.0,6.25553274154663,0.0,4.85859775543213,0.0,0.0,0.0,0.25,0.0,3.76564860343933,0.0,2.52506470680237,0.0,2.46063017845154,0.0,0.0,18.9523086547852,0.0,1.74958980083466,0.0,0.0,18.6259365081787,0.0,0.5,0.952015101909637,0.0,181.0,0.0,27.4200954437256,0.0,0.0,310.0,0.235702261328697,0.0,509.767639160156,4.0,0.0,0.321975260972977,593.039794921875,0.0,,21.4234485626221,0.0,0.333333343267441,0.435857951641083,812.725158691406,17.874942779541,0.0,0.0,142.080001831055,0.0,582.422119140625,0.0,0.0,0.0,493.169769287109,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,6.57654809951782,118.110000610352,0.0,0.0,3.43675565719604,0.0,1.0,0.0,0.0,0.235366374254227,2.28478240966797,0.0,0.365148365497589,0.0,0.0,1.39687383174896,2.0,0.577701210975647,0.0,0.0,0.0195423923432827,0.8557990193367,-0.360834300518036
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,0.0,1.13807117938995,0.286372244358063,0.0,-0.0167579539120197,0.0,1.04044008255005,0.0641500279307365,0.0,0.007046930026263,0.0,1.13807117938995,0.00925925932824612,36.0,3.96540641784668,-0.000226993244723417,0.0,0.0,0.0,0.288675129413605,0.0,0.0,4.29827976226807,0.0,0.222222223877907,0.0,0.19245009124279,0.0,0.0,0.0,6.125,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.0,0.0,0.333333343267441,1.48760330677032,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,0.0,3.80453038215637,0.471404522657394,0.0,3.23902487754822,0.0,2.54033637046814,0.0,0.0,0.0,0.16666667163372,0.0,1.50166130065918,0.0,1.0,0.0,1.02437734603882,0.0,0.0,8.7199764251709,0.0,0.333333343267441,0.0,0.0,8.33237075805664,0.0,0.25,0.0833333358168602,0.0,54.0,0.0,10.664740562439,0.0,0.0,60.0,0.0,0.0,377.296203613281,2.0,0.333333343267441,0.0833333358168602,401.463745117188,0.0,0.48931673169136,9.02472877502441,0.0,0.0,0.16666667163372,480.260833740234,2.33237051963806,0.0,0.0,200.020004272461,0.0,343.092742919922,0.0,0.0,0.0,75.6475601196289,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.46410179138184,52.0400009155273,0.0,0.0,2.40470051765442,0.0,0.0,0.0,0.0,0.16666667163372,1.62891709804535,0.0,0.0,0.0,0.0,0.996011316776276,0.0,0.0339698940515518,0.0,0.0,0.0277777779847383,0.51089733839035,-0.007046930026263
-InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,0.0487520806491375,0.0,4.4484715461731,2.87208461761475,0.0,0.0363821424543858,0.0,7.1388635635376,1.61739206314087,0.0,0.00131367926951498,1.0,11.5645866394043,0.896752774715424,128.0,18.9434337615967,-0.0419769361615181,0.0,1.0,0.0,2.78597950935364,0.0,0.0,17.9223556518555,0.0,3.80039072036743,4.94730091094971,5.31056833267212,0.0,0.0,0.0,22.2908096313477,0.0,0.0,0.0,1.0,0.0,0.0,0.0,10.518627166748,0.0,0.0,0.0,1.0,5.51770114898682,0.0,0.0641500279307365,0.5,0.0,0.0,0.0,0.0320750139653683,0.0,0.0,43.0,0.0,0.0,0.0,0.0,0.0,19.1564903259277,0.0,0.0,0.0,12.4127569198608,1.86007499694824,0.0,10.9423856735229,0.0680413842201233,8.55290412902832,0.0,0.0,0.0,0.733593225479126,0.0,6.90863037109375,0.0,3.51675915718079,2.0,6.07832908630371,0.102062076330185,3.49413561820984,27.9089260101318,0.0,3.75096321105957,0.0,0.0,28.4948310852051,0.0,0.5,2.57867336273193,0.0,337.0,0.0,39.4352073669434,0.0,1.0,1436.0,0.0,0.0,2040.91125488281,2.0,0.0,0.20412415266037,2404.97509765625,0.0,0.747982442378998,44.8266448974609,0.0,0.0,0.102062076330185,3439.95874023438,53.8232002258301,0.0,0.0,2714.03002929688,0.0,4062.88598632812,0.0,0.0,0.0,4307.9072265625,5.70043992996216,0.0,0.0,5.0,1.96161246299744,0.0,0.0,0.0,0.0,1.0,10.4634714126587,0.0,0.0,0.0,6.55764675140381,0.0,1.40244388580322,0.0,0.0,0.0,10.0,0.0,1.0,10.0,0.0,4.0,0.0,0.0,0.0,2.0,16.6061267852783,29.5400009155273,0.0,0.0,9.36112594604492,0.0,0.0,0.0,0.0,1.13878762722015,7.22648334503174,1.0,0.0,0.0510310381650925,0.0,5.30542707443237,3.0,0.365134090185165,0.0,2.0,0.437412559986115,3.75798892974854,-0.21440914273262
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,0.0,1.30333185195923,0.239603415131569,0.0,0.091986671090126,0.0,1.48899304866791,0.0,0.0,-0.0836131647229195,1.0,1.64746475219727,0.0,40.0,0.0,0.0268922243267298,,0.0,0.0,0.376960664987564,0.0,0.0,1.41421353816986,0.0,0.366807729005814,0.0,0.327708035707474,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.76033067703247,0.0,0.0,0.0,0.666666686534882,4.48000001907349,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,10.0,0.0,1.0,0.0,,0.0,8.14626407623291,0.0,,0.0,4.57458591461182,0.90824830532074,0.0,4.04189395904541,0.0,2.24134039878845,0.0,0.0,,0.16666667163372,0.0,1.5157356262207,,0.333333343267441,0.0,0.877664387226105,0.0,0.0,12.6289024353027,1.0,0.0,0.0,0.0,10.744101524353,0.0,0.400000005960464,0.0,0.0,72.0,0.0,13.5189418792725,0.0,0.0,127.0,0.0,,370.547027587891,0.0,0.0,0.0,377.6416015625,,0.808403134346008,12.5744714736938,0.333333343267441,0.0,0.0,427.261840820312,11.4906749725342,0.5,0.0,310.049987792969,0.0,349.820404052734,0.0,0.0,0.0,266.973541259766,4.32192802429199,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,6.03434610366821,76.75,,0.0,2.95896434783936,0.0,0.0,,0.0,0.528958976268768,2.38121271133423,0.0,1.0,0.0,0.0,0.88113397359848,3.0,0.157751485705376,1.0,1.0,0.0158113874495029,0.504345059394836,-0.112928420305252
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,0.0,0.492799282073975,0.084078885614872,0.0,-0.113162949681282,0.0,0.594861328601837,0.0185185186564922,1.0,0.13036136329174,0.0,0.20412415266037,0.0,30.0,3.30192732810974,-0.0509975180029869,0.0,0.0,0.0,0.106345199048519,0.0,0.0,2.82842707633972,0.0,0.100116394460201,0.0,0.0185185186564922,0.0,1.0,0.0,5.14285707473755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.34375,0.0,0.039283711463213,0.0,1.0,1.1851851940155,0.0,0.0226804614067078,0.333333343267441,0.0,0.0,0.0,0.00925925932824612,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.11288404464722,0.0,0.0,0.0,3.4318516254425,0.20412415266037,0.0,2.55873084068298,0.0,2.05209517478943,0.0,0.0,0.0,0.0,0.0,1.41861128807068,0.0,0.0,0.0,0.492799282073975,0.0,0.0,8.54893779754639,0.0,0.20412415266037,0.0,0.0,7.99627590179443,0.0,0.5,0.0,0.0,44.0,0.0,9.32836818695068,0.0,0.0,43.0,0.144337564706802,0.0,216.849029541016,1.0,0.0,0.102062076330185,229.107192993164,0.0,,5.10656118392944,0.0,0.0,0.102062076330185,260.798461914062,2.66418385505676,0.0,0.0,79.0199966430664,0.0,100.654312133789,0.0,0.0,0.0,39.8707580566406,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,3.62589764595032,30.2099990844727,0.0,0.0,1.91954565048218,0.0,0.0,0.0,0.0,0.0680413842201233,1.13327074050903,1.0,0.0,0.0,0.0,0.659336924552917,1.0,0.315179973840714,0.0,0.0,0.0,0.358319312334061,-0.123790875077248
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.0,0.0,2.52585816383362,1.44670987129211,0.0,-0.164350301027298,0.0,2.76043796539307,0.788060188293457,0.0,0.148728415369987,1.0,3.69580769538879,0.385311663150787,86.0,11.577112197876,0.00216780556365848,0.0,0.0,2.0,0.910252571105957,0.0,0.0,10.9631490707397,0.0,1.15270662307739,0.0,1.29520225524902,0.0,0.0,0.0,17.0526313781738,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.03125,0.0,0.0,0.0,0.833333313465118,5.87755107879639,0.5,0.0277777779847383,0.0,0.0,0.0,0.0,0.0320644564926624,0.0,0.0,25.0,0.0,1.0,0.0,0.0,0.0,14.2507123947144,0.0,0.0,0.0,9.07891750335693,1.10649311542511,0.0,7.5752387046814,0.0,5.72019958496094,0.0,0.0,0.0,0.319035589694977,0.0,4.05061149597168,0.0,2.10257887840271,1.0,3.19717860221863,0.0,0.0,36.6944198608398,0.0,1.93070554733276,0.0,0.0,24.2323989868164,0.0,0.454545468091965,1.21269464492798,0.0,317.0,0.0,30.3392391204834,0.0,0.0,804.0,0.0,0.0,1175.71276855469,2.0,0.0,0.0833333358168602,1289.5498046875,0.0,0.818179786205292,32.1542167663574,0.0,0.0,0.107038088142872,1617.03442382812,31.9696884155273,0.142857149243355,0.0,1027.06005859375,0.0,1647.79052734375,0.0,0.0,0.0,1444.73779296875,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,12.0700979232788,66.5599975585938,0.0,0.0,7.09253787994385,0.0,0.0,0.0,0.0,0.474745899438858,4.93624353408813,1.0,0.0,0.0,0.0,3.12122869491577,4.0,0.423909604549408,0.0,5.0,0.0587843731045723,2.16621041297913,-0.160487040877342
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,0.0,1.60760700702667,0.580510377883911,0.0,-0.0288949124515057,0.0,3.65504050254822,0.415213376283646,0.0,0.0151210743933916,0.0,3.25038290023804,0.0,50.0,1.5,-0.0129277408123016,0.0,0.0,0.0,1.14101088047028,0.0,0.0,4.1601676940918,0.0,2.11472511291504,2.0800838470459,1.65225005149841,0.0,1.0,0.0,8.10000038146973,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.55999994277954,0.0,0.0,0.0,0.333333343267441,2.28571438789368,0.0,0.0360843911767006,0.0,0.0,0.0,0.0,0.122984565794468,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,7.77602100372314,0.0,0.0,0.0,4.49480056762695,1.78445708751678,0.0,5.01850748062134,0.25,2.60683298110962,0.0,0.0,0.0,0.0,0.0,2.82353281974792,0.0,0.5,1.0,1.02022004127502,0.0,1.0,10.7744693756104,0.0,0.888071179389954,0.0,0.0,10.3320922851562,0.0,0.25,0.0,0.0,70.0,0.0,15.6641836166382,0.0,1.0,109.0,0.0,0.0,578.768005371094,0.0,0.0,0.0589255653321743,642.936950683594,0.0,0.649446964263916,11.6641836166382,0.0,0.0,0.235702261328697,873.716613769531,10.3283681869507,0.0,0.0,486.010009765625,0.0,624.490844726562,0.0,0.0,0.0,376.789611816406,4.32192802429199,0.0,0.0,3.0,0.944940805435181,0.0,0.0,0.0,0.0,1.0,3.57165241241455,0.0,0.0,0.0,2.40187382698059,0.0,2.0800838470459,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,6.8998122215271,17.0699996948242,0.0,0.0,3.69568800926208,0.0,0.0,0.0,0.0,1.49456429481506,3.97477006912231,0.0,0.0,0.25,0.0,1.81756365299225,3.0,0.124263778328896,0.0,2.0,0.0,1.66589295864105,-0.0354303121566772
-InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0201003775000572,0.0,7.44308948516846,2.51046848297119,0.0,0.000404077698476613,0.0,10.3020887374878,1.50457644462585,0.0,-0.113961592316628,0.0,14.6900253295898,0.92621511220932,164.0,3.48769187927246,0.0560646504163742,0.0,0.0,0.0,2.81330037117004,2.0,0.0,17.4492378234863,0.0,3.07616209983826,0.0,3.81333756446838,0.0,0.0,0.0,24.638671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.09440040588379,0.0,0.0,2.0,0.857142865657806,5.50676393508911,4.30676078796387,0.0629317909479141,0.0,0.0,0.0,0.0,0.171208724379539,0.0,0.0,53.0,0.0,3.0,0.0,0.0,0.0,22.4303569793701,0.0,0.0,0.0,13.7857303619385,4.49929523468018,0.0,14.7718133926392,0.577350258827209,10.860032081604,0.0,0.0,0.0,1.34128963947296,0.0,8.51923656463623,0.0,12.5511426925659,5.0,6.93633079528809,0.262188702821732,0.0,48.3967666625977,0.0,4.97932291030884,0.0,0.0,51.7024192810059,0.0,0.461538463830948,3.83591842651367,0.0,637.0,0.0,64.9798049926758,0.0,0.0,2399.0,0.0,0.0,2426.29956054688,8.0,0.0,0.168957859277725,2875.71923828125,0.0,0.510628998279572,69.1001434326172,0.0,0.0,0.491633713245392,4276.69189453125,66.1468048095703,0.0,0.0,1630.10998535156,0.0,4469.6083984375,0.0,0.0,0.0,3942.80078125,5.90689039230347,0.0,0.0,3.0,0.766309440135956,0.0,0.0,0.0,0.0,4.0,3.15662884712219,0.0,0.0,0.0,6.50509548187256,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0673828125,170.449996948242,0.0,0.0,10.1495666503906,0.0,1.0,0.0,0.0,1.62494599819183,8.40797328948975,0.0,0.0,0.0646305605769157,0.0,5.63296222686768,3.0,0.543857991695404,2.0,0.0,0.344697833061218,3.58156704902649,-0.212716683745384
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,1.0214809179306,0.0,9.0721492767334,3.75348925590515,0.0,0.114036560058594,0.0,16.669075012207,2.00239324569702,0.0,-0.171507894992828,0.0,29.0289497375488,0.71689248085022,112.0,0.0,-0.719654262065887,0.0,0.0,6.0,8.7282886505127,0.0,0.0,0.0,0.0,14.6585521697998,0.0,22.8885707855225,0.0,0.0,0.0,15.3900003433228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.01388883590698,0.0,0.0729166641831398,0.0,0.5,1.36979782581329,1.62865054607391,0.54183828830719,0.0,0.0,0.0,0.0,1.89923989772797,0.0,0.0,46.0,0.0,2.0,0.0,0.0,0.0,14.9641017913818,0.0,0.0,0.0,8.45213508605957,3.01980042457581,0.0,9.30733489990234,0.291666656732559,8.54344654083252,0.0,0.0,0.0,2.50982856750488,0.0,7.15808343887329,0.0,7.18623638153076,0.0,5.76642847061157,0.857122421264648,9.59415340423584,68.374397277832,4.0,3.09830212593079,0.0,0.0,33.0387916564941,0.0,0.333333343267441,1.31312894821167,0.0,188.0,0.0,73.9143829345703,0.0,3.0,540.0,0.0833333358168602,0.0,2100.45629882812,0.0,0.0,0.588782012462616,2755.24291992188,0.0,0.737203598022461,145.584228515625,0.0,0.0,2.0444324016571,4812.90283203125,129.548065185547,0.0,0.0,234.100006103516,0.0,4915.38671875,0.0,0.0,0.0,2932.30615234375,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.38110160827637,4.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,13.168984413147,74.5999984741211,0.0,0.0,6.99517583847046,0.0,0.0,0.0,0.0,2.56434440612793,7.53335857391357,2.0,0.0,0.324377715587616,0.0,7.72673320770264,0.0,0.657990097999573,0.0,0.0,2.61752843856812,5.53736019134521,-0.121664300560951
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,0.0,1.08925569057465,0.465486645698547,0.0,0.0917155593633652,,1.17258894443512,0.227304011583328,0.0,-0.0830141082406044,1.0,0.71129447221756,0.126759469509125,46.0,5.67623996734619,0.0257975775748491,,0.0,0.0,0.203561648726463,0.0,0.0,1.34123075008392,0.0,0.164600849151611,0.0,0.10823579877615,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,,7.63888883590698,0.0,0.0,0.0,1.0,6.25,0.25,0.0,0.0,0.0,0.0,,0.0,0.0,,12.0,0.0,1.0,0.0,,0.0,9.39734077453613,0.0,,,5.71874380111694,0.5,0.0,4.26168012619019,0.0,2.89565467834473,0.0,,,0.16666667163372,,1.84216499328613,,0.0,0.0,0.84427398443222,0.0,0.0,14.6289024353027,0.0,0.501885175704956,0.0,0.0,12.744101524353,,0.5,0.321114271879196,0.0,139.0,0.0,14.5189418792725,0.0,0.0,241.0,0.0,,469.340362548828,0.0,0.0,0.0,469.53076171875,,0.709003686904907,14.4082860946655,0.333333343267441,0.0,0.0,492.973571777344,12.4906749725342,0.5,,544.049987792969,0.0,452.365234375,0.0,0.0,0.0,355.061614990234,4.58496236801147,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.91925978660583,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,7.28542280197144,76.75,,0.0,4.10312223434448,0.0,0.0,,0.0,0.120710678398609,2.58905863761902,0.0,1.0,0.0,0.0,1.56651949882507,2.0,0.157817542552948,1.0,5.0,0.0158113874495029,0.873744070529938,-0.112798593938351
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.0,0.0,2.41421365737915,0.387283235788345,0.0,0.0969710946083069,0.0,1.70710682868958,0.18934066593647,0.0,-0.0804552808403969,1.0,1.49162459373474,0.0995018929243088,62.0,2.38110160827637,0.0449165627360344,0.0,0.0,0.0,0.478459000587463,0.0,0.0,3.63971734046936,0.0,0.300994545221329,0.0,0.222132593393326,0.0,0.0,0.0,15.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,8.18685150146484,0.0,0.0,0.0,1.0,6.97577857971191,0.984629690647125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,2.0,0.0,0.0,0.0,11.8449354171753,0.0,0.0,0.0,6.98526954650879,1.04044008255005,0.0,5.86857414245605,0.0,4.32235813140869,0.0,0.0,0.0,0.402368932962418,0.0,1.95284569263458,0.0,0.965489387512207,0.0,1.09341299533844,0.0,0.0,19.5378284454346,0.0,0.655150592327118,0.0,0.0,16.7406558990479,0.0,0.5,0.444619983434677,0.0,218.0,0.0,21.2899646759033,0.0,0.0,460.0,0.0,0.0,575.878845214844,0.0,0.0,0.0,595.547302246094,0.0,0.824605405330658,21.6776790618896,0.31622776389122,0.0,0.0,673.410461425781,14.9889516830444,0.142857149243355,0.0,574.080017089844,0.0,619.081665039062,0.0,0.0,0.0,465.187927246094,4.90689039230347,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.608220219612122,0.0,0.0,0.0,0.622369885444641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,8.32858562469482,128.580001831055,0.0,0.0,4.2748236656189,0.0,0.333333343267441,0.0,0.0,0.315277129411697,2.87393641471863,1.0,1.41421353816986,0.0,0.0,1.65558159351349,1.0,0.45179757475853,2.0,3.0,0.0415165759623051,0.75258082151413,-0.260185122489929
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0288675129413605,0.0,3.28246593475342,1.24250483512878,0.0,0.010010564699769,0.0,6.07522583007812,0.698824942111969,0.0,0.00809386279433966,0.0,8.21102619171143,0.300667107105255,80.0,4.50879764556885,-0.017004081979394,0.0,0.0,0.0,1.55802476406097,0.0,0.0,7.18623638153076,0.0,2.36946034431458,1.67081260681152,2.73772287368774,0.0,1.0,0.0,11.484375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.10763883590698,0.0,0.0,0.0,1.0,1.96875,0.0,0.0439152084290981,0.0,0.0,0.0,0.0,0.100574560463428,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,11.0520420074463,0.0,0.0,0.0,7.05967855453491,1.67619574069977,0.0,6.79689693450928,0.20412415266037,5.41425704956055,0.0,0.0,0.0,0.484410911798477,0.0,4.96176481246948,0.0,2.38110160827637,3.0,3.45436930656433,0.0833333358168602,1.31037068367004,16.4944458007812,0.0,2.29371356964111,0.0,0.0,17.2458248138428,0.0,0.5,1.22197389602661,0.0,152.0,0.0,25.7167625427246,0.0,0.0,318.0,0.0,0.0,1044.25732421875,2.0,0.0,0.122617043554783,1241.07421875,0.0,0.718124628067017,27.9936656951904,0.0,0.0,0.297409504652023,1823.44653320312,25.4913864135742,0.0,0.0,690.030029296875,0.0,1816.60241699219,0.0,0.0,0.0,1313.25146484375,4.90689039230347,0.0,0.0,3.0,0.944940805435181,0.0,0.0,0.0,0.0,1.0,3.86175179481506,0.0,0.0,0.0,3.32610726356506,0.0,2.0800838470459,0.0,0.0,0.0,6.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,9.18942642211914,,0.0,0.0,4.98448848724365,0.0,0.0,0.0,0.0,1.10153687000275,4.39161586761475,0.0,1.0,0.129099443554878,0.0,2.75434899330139,3.0,0.0753476917743683,1.0,0.0,0.182469353079796,2.12017226219177,-0.0392419509589672
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,0.0,1.29197371006012,0.829344630241394,0.0,-0.00247596204280853,0.0,1.95425176620483,0.363746374845505,0.0,-0.000175877154106274,0.0,2.71106457710266,0.17153961956501,56.0,8.78097438812256,-9.36767992243404e-06,0.0,0.0,0.0,0.482122391462326,0.0,0.0,10.6178750991821,0.0,0.609116733074188,0.0,0.679712653160095,0.0,0.0,0.0,7.63888883590698,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.1640625,0.0,0.0,2.0,1.0,1.60000002384186,0.0,0.0518340393900871,0.0,0.0,0.0,0.0,0.0737416818737984,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,7.68179845809937,0.0,0.0,0.0,5.36017322540283,0.622008442878723,0.0,4.72284078598022,0.0,3.80187177658081,0.0,0.0,0.0,0.0833333358168602,0.0,3.1080687046051,0.0,1.65096366405487,2.0,2.60960268974304,0.0,0.0,11.3599882125854,0.0,1.43704426288605,0.0,0.0,12.1661853790283,0.0,0.5,0.811929047107697,0.0,108.0,0.0,16.3323707580566,0.0,0.0,144.0,0.0,0.0,657.628723144531,1.0,0.0,0.151374712586403,748.883422851562,0.0,0.825667262077332,14.3323707580566,0.0,0.0,0.282117545604706,990.101684570312,8.33237075805664,0.0,0.0,331.010009765625,0.0,836.441589355469,0.0,0.0,0.0,432.028717041016,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,6.11880207061768,26.0200004577637,0.0,0.0,3.60405921936035,0.0,0.0,0.0,0.0,0.262891709804535,2.60658812522888,0.0,0.0,0.0,0.0,1.773521900177,0.0,0.0153828430920839,0.0,0.0,0.0277777779847383,1.20779895782471,-0.00503009604290128
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.0,1.0,2.82367992401123,0.99939888715744,0.0,-0.0547844134271145,0.0,4.23187971115112,0.550380885601044,1.0,0.150061786174774,0.0,5.29344415664673,0.30786919593811,92.0,6.86643552780151,-0.0731065422296524,0.0,0.0,0.0,0.724245607852936,0.0,0.0,10.1808624267578,0.0,0.964957296848297,0.0,0.964431703090668,0.0,5.0,0.0,12.055401802063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.93827152252197,0.0,0.0628882050514221,0.0,0.800000011920929,2.29072308540344,0.5,0.104837149381638,0.666666686534882,0.0,0.0,0.0,0.120751820504665,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.200000002980232,11.8280630111694,0.0,0.0,0.0,8.25401973724365,1.10549890995026,0.0,7.52682495117188,0.0,6.45066022872925,0.0,0.0,0.0,0.358304977416992,0.0,5.41139984130859,0.0,2.52506470680237,0.0,4.00326442718506,0.0,0.0,20.4033718109131,0.0,2.89882826805115,0.0,0.0,21.7682266235352,0.0,0.444444447755814,1.97235119342804,0.0,260.0,0.0,31.5116806030273,0.0,0.0,510.0,0.214076176285744,0.0,926.654541015625,2.0,0.0,0.411054402589798,1110.23303222656,0.0,0.73223340511322,28.2619762420654,0.0,0.0,0.671273171901703,1585.07202148438,24.3769435882568,0.0,0.0,404.059997558594,0.0,1339.57861328125,0.0,0.0,0.0,1113.43127441406,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,8.60783767700195,76.2600021362305,0.0,0.0,4.92225551605225,0.0,0.0,0.0,0.0,0.335732460021973,3.46727204322815,4.0,0.577350258827209,0.0,0.0,2.44121479988098,0.0,0.384926021099091,1.0,0.0,0.0592991858720779,1.67827200889587,-0.209177553653717
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,0.179558381438255,0.0,8.62204551696777,8.23471736907959,0.0,-0.0861458033323288,0.0,14.8657922744751,6.18428897857666,0.0,0.133353546261787,1.0,20.7547798156738,4.45480728149414,236.0,0.0,-0.0011835447512567,0.0,1.0,2.0,7.09309577941895,0.0,0.0,38.9654388427734,0.0,12.0242528915405,7.5461630821228,16.3666038513184,0.0,2.0,0.0,35.3107643127441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,15.4799995422363,0.0,0.0833333358168602,0.0,0.923076927661896,7.84765625,0.0,0.399425983428955,0.5,0.0,0.0,0.0,0.893241763114929,0.0,0.0,79.0,0.0,0.0,0.0,0.0,0.0,31.4845523834229,0.0,0.0,0.0,21.0837211608887,3.69371318817139,0.0,19.522518157959,0.235702261328697,16.3239517211914,0.0,0.0,0.0,1.10567438602448,0.0,14.0724639892578,0.0,9.73582553863525,4.0,11.1420593261719,0.203263133764267,5.75059032440186,61.3344345092773,4.0,8.44656085968018,0.0,0.0,53.398307800293,0.0,0.479999989271164,6.51268815994263,0.0,1761.0,0.0,76.6710510253906,0.0,1.0,8379.0,0.0833333358168602,0.0,3793.55859375,2.0,0.0,0.47696790099144,4542.79345703125,0.0,0.745088040828705,85.8773727416992,0.0,0.0,1.06582605838776,6729.41943359375,87.6298675537109,0.0,0.0,8924.0498046875,0.0,7348.12646484375,0.0,0.0,0.0,6702.08447265625,6.45943164825439,0.0,0.0,5.0,1.54697179794312,0.0,0.0,0.0,0.0,1.0,12.0341920852661,0.0,0.0,0.0,8.45406913757324,0.0,2.24225974082947,0.0,0.0,0.0,7.0,0.25,4.0,4.0,0.0,12.0,0.0,0.0,0.0,5.0,29.7734088897705,29.5400009155273,0.0,0.0,19.0037002563477,0.0,0.0,0.0,0.0,3.03668212890625,16.6085777282715,1.0,0.0,0.219913199543953,0.0,13.2548694610596,9.0,0.461381554603577,0.0,15.0,0.972487211227417,10.9536046981812,-0.227630451321602
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,0.0,3.51761436462402,0.486869305372238,0.0,-0.118912316858768,0.0,4.11831283569336,0.21563608944416,0.0,-0.0366232059895992,1.0,4.85045528411865,0.0790456384420395,78.0,0.200000002980232,-0.0994823426008224,0.0,0.0,0.0,0.906187057495117,0.0,0.0,3.96671056747437,0.0,0.80254328250885,0.0,0.765779078006744,0.0,1.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.99173545837402,0.0,0.0,0.0,1.0,5.68047332763672,3.90926790237427,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.0,5.0,0.0,0.0,0.0,14.2925291061401,0.0,0.0,0.0,8.38264656066895,1.25867366790771,0.0,6.87061214447021,0.0,5.92870044708252,0.0,0.0,0.0,0.510085582733154,0.0,3.18461728096008,0.0,4.83240985870361,0.0,1.81755936145782,0.0,0.0,24.5012474060059,0.0,1.01757073402405,0.0,0.0,20.5707473754883,0.0,0.5,0.487589716911316,0.0,251.0,0.0,27.3418636322021,0.0,0.0,645.0,0.0,0.0,746.938659667969,0.0,0.0,0.0,820.116760253906,0.0,0.842244505882263,34.495361328125,0.0,0.0,0.0,1026.7890625,30.858377456665,0.0,0.0,718.099975585938,0.0,1072.81555175781,0.0,0.0,0.0,922.999877929688,5.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.31622776389122,0.0,0.0,0.0,1.13216090202332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,9.48806381225586,163.25,0.0,0.0,4.82691526412964,0.0,0.333333343267441,0.0,0.0,0.508329510688782,3.39213800430298,1.0,1.41421353816986,0.0,0.0,2.09698867797852,1.0,0.748675048351288,2.0,1.0,0.0916609987616539,0.978321194648743,-0.212614670395851
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,0.0,1.79911375045776,1.64000129699707,0.0,-0.0902837142348289,0.0,2.95090103149414,0.97466778755188,0.0,0.398305952548981,0.0,3.88759779930115,0.5744309425354,110.0,14.9108333587646,-0.283496201038361,0.0,5.0,0.0,0.736499011516571,0.0,0.0,11.9529457092285,0.0,1.02304577827454,0.0,1.18211340904236,0.0,0.0,0.0,20.3136005401611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.3688888549805,0.0,0.0294627826660872,0.0,1.0,7.42439746856689,0.0,0.0548540242016315,0.0,0.0,0.0,0.0,0.0733043998479843,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,17.0373229980469,0.0,0.0,0.0,11.846866607666,0.666666686534882,0.0,9.20195770263672,0.0,7.28209543228149,0.0,0.0,0.0,0.16666667163372,0.0,5.86873388290405,0.0,3.30192732810974,2.0,4.37867212295532,0.0,0.0,27.8723449707031,0.0,3.17443227767944,0.0,0.0,28.3209190368652,0.0,0.5,2.29109382629395,0.0,644.0,0.0,34.0953903198242,0.0,0.0,1767.0,0.117851130664349,0.0,1229.59497070312,4.0,0.0,0.222222223877907,1352.02099609375,0.0,0.830688774585724,32.8735809326172,0.0,1.78301441669464,0.312285453081131,1695.08544921875,30.9851036071777,0.0,0.0,2473.05004882812,0.0,1634.99267578125,0.0,0.0,0.0,1428.64172363281,5.58496236801147,0.0,0.0,2.0,0.0625,0.0,0.0,0.0,0.0,0.0,3.93795084953308,0.0,0.0,0.0,1.04504311084747,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,14.9741163253784,46.1500015258789,0.0,0.0,8.99367046356201,0.0,0.0,0.0,0.0,0.321975260972977,5.85506391525269,0.0,0.0,0.0,0.0,3.85796165466309,8.0,0.837394177913666,0.0,11.0,0.0555555559694767,2.53094530105591,-0.519023835659027
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,0.0,0.492799282073975,0.157735019922256,0.0,0.032451119273901,,0.594861328601837,0.040824830532074,0.0,-0.0246056914329529,1.0,0.20412415266037,0.0,30.0,4.24264049530029,-0.00552362622693181,,0.0,,0.182246178388596,,0.0,0.0,0.0,0.207735031843185,0.0,0.040824830532074,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,0.0,0.0,0.0,,2.34375,0.0,0.111803397536278,0.0,1.0,1.1851851940155,0.0,0.0500000007450581,0.0,0.0,0.0,,0.020412415266037,0.0,,4.0,0.0,0.0,0.0,,0.0,5.11288404464722,0.0,,,3.4318516254425,0.20412415266037,0.0,2.55873084068298,0.0,2.05209517478943,0.0,,,0.0,,1.41861128807068,,0.0,0.0,0.492799282073975,0.0,0.0,8.49444484710693,0.0,0.20412415266037,0.0,,8.24582481384277,,0.5,0.0,0.0,44.0,0.0,9.21820735931396,0.0,0.0,43.0,0.144337564706802,,241.054504394531,0.0,0.0,0.102062076330185,255.353698730469,,0.644001483917236,4.99655437469482,0.0,0.0,0.102062076330185,290.967102050781,2.66418385505676,0.0,,183.029998779297,0.0,100.647361755371,0.0,0.0,0.0,39.5500373840332,3.80735492706299,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,0.0,4.13110256195068,32.6699981689453,,,2.51502966880798,0.0,0.0,,0.0,0.100000001490116,1.74241960048676,0.0,1.0,0.0,0.0,1.19792556762695,2.0,0.0585289783775806,1.0,4.0,0.0,0.782087981700897,-0.0315862894058228
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,0.0,0.492799282073975,0.398262977600098,0.0,-0.0434911251068115,0.0,0.594861328601837,0.0730223581194878,0.0,0.0417371280491352,1.0,0.492799282073975,0.0166666675359011,34.0,3.96540641784668,-0.0228160358965397,0.0,1.0,0.0,0.105219885706902,0.0,0.0,0.0,0.0,0.119935870170593,0.0,0.105219885706902,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0456435456871986,0.333333343267441,0.0,0.0,0.0,0.020412415266037,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,0.0,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.0,1.59538793563843,0.0,0.0,0.0,1.10517168045044,0.0,0.0,10.2689142227173,0.0,0.348461717367172,0.0,0.0,9.96519756317139,0.0,0.400000005960464,0.144337564706802,0.0,60.0,0.0,11.2696714401245,0.0,0.0,64.0,0.0,0.0,258.424560546875,0.0,0.0,0.102062076330185,270.599090576172,0.0,0.551067411899567,8.9372091293335,0.0,0.0,0.0721687823534012,301.802093505859,3.83036923408508,0.0,0.0,200.039993286133,0.0,206.690292358398,0.0,0.0,0.0,65.7576675415039,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.53935098648071,41.9000015258789,0.0,0.0,2.67005133628845,0.0,0.0,0.0,0.0,0.0577350258827209,1.69775724411011,0.0,1.0,0.0,0.0,1.07511615753174,2.0,0.135464951395988,1.0,4.0,0.0,0.647994935512543,-0.0385059863328934
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,0.0,0.492799282073975,1.5070766210556,0.0,0.0289573762565851,0.0,0.594861328601837,1.03317749500275,0.0,-0.0211942940950394,1.0,0.492799282073975,0.70759528875351,62.0,22.045597076416,-0.00434269849210978,0.0,0.0,0.0,0.182246178388596,0.0,0.0,0.0,0.0,0.207735031843185,0.0,0.182246178388596,0.0,0.0,0.0,13.0666666030884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.2421875,0.0,0.0,0.0,0.333333343267441,6.97577857971191,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,10.7697381973267,0.0,0.0,0.0,7.43185186386108,0.20412415266037,0.0,5.38715791702271,0.0,4.05209493637085,0.0,0.0,0.0,0.0,0.0,2.83282470703125,0.0,0.0,0.0,1.98017168045044,0.0,0.0,16.4944458007812,0.0,1.38397324085236,0.0,0.0,16.2458248138428,0.0,0.25,0.967147946357727,0.0,196.0,0.0,17.2182064056396,0.0,0.0,397.0,0.0,0.0,807.391662597656,0.0,0.0,0.0,828.443725585938,0.0,0.857378840446472,18.3289241790771,0.0,0.0,0.0,878.677368164062,18.3289241790771,0.0,0.0,1311.03002929688,0.0,903.368896484375,0.0,0.0,0.0,901.614990234375,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,9.78795719146729,32.6699981689453,0.0,0.0,6.51502990722656,0.0,0.0,0.0,0.0,0.100000001490116,4.57084655761719,0.0,1.0,0.0,0.0,3.19792556762695,2.0,0.0583857148885727,1.0,12.0,0.0,2.19630146026611,-0.0322742648422718
-InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.0161374304443598,0.0,3.54271817207336,1.54632544517517,0.0,-0.011630610562861,0.0,6.48503160476685,0.974938273429871,0.0,-0.020808283239603,2.0,8.03734683990479,0.577849209308624,116.0,8.80267429351807,0.0313578136265278,0.0,0.0,0.0,1.36811327934265,0.0,0.0,8.40223407745361,0.0,2.00336980819702,3.7579391002655,2.08462643623352,0.0,0.0,0.0,16.84375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.2664361000061,0.0,0.111803397536278,0.0,0.800000011920929,4.11033010482788,0.0,0.103113204240799,0.0,0.0,0.0,0.0,0.069741427898407,0.0,0.0,30.0,0.0,1.0,0.0,0.0,0.25,15.5791397094727,0.0,0.0,0.0,10.5662984848022,1.85306262969971,0.0,9.86524486541748,0.144337564706802,7.78614473342896,0.0,0.0,0.0,0.308925569057465,0.0,6.83472537994385,0.0,1.65096366405487,1.0,4.08220100402832,0.0589255653321743,1.5,27.9384860992432,1.0,3.17876505851746,0.0,0.0,27.8774909973145,0.0,0.444444447755814,1.96817409992218,0.0,341.0,0.0,40.0928497314453,0.0,1.0,1000.0,0.288675129413605,0.0,1356.07336425781,3.0,0.0,0.272165536880493,1598.54260253906,0.0,0.818222939968109,36.0095252990723,0.0,0.0,0.272165536880493,2251.80151367188,43.3934097290039,0.0,0.0,1474.08996582031,0.0,2066.90502929688,0.0,0.0,0.0,2162.55151367188,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0722608566284,81.6500015258789,0.0,0.0,7.13015699386597,0.0,1.30587530136108,0.0,4.0,0.808241426944733,5.53765869140625,0.0,2.87443280220032,0.0559016987681389,0.0,3.79800224304199,2.0,0.549318730831146,0.0,6.0,0.0974764600396156,2.77125000953674,-0.271008849143982
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.0,1.0,1.7140154838562,0.310281664133072,0.0,-0.135763257741928,0.0,1.81269025802612,0.150962010025978,1.0,0.24694661796093,0.0,1.80959224700928,0.0548231154680252,64.0,1.65096366405487,-0.077753022313118,0.0,0.0,0.0,0.265279024839401,0.0,0.0,4.14186000823975,0.0,0.263820767402649,0.0,0.180461868643761,0.0,1.0,0.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77777767181396,0.0,0.0340206921100616,0.0,0.800000011920929,4.3878116607666,0.550321221351624,0.0348563715815544,0.793700516223907,0.0,0.0,0.0,0.0299908090382814,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,10.5520420074463,0.0,0.0,0.0,6.59222412109375,1.11237239837646,0.0,6.00792503356934,0.0,3.91844439506531,0.0,0.0,0.0,0.16666667163372,0.0,2.79609513282776,0.0,0.825481832027435,0.0,1.77061343193054,0.0,0.0,18.5378284454346,0.0,1.31662976741791,0.0,0.0,17.1279373168945,0.0,0.444444447755814,0.619699478149414,0.0,194.0,0.0,23.1200561523438,0.0,0.0,356.0,0.117851130664349,0.0,505.751129150391,2.0,0.0,0.151374712586403,551.054260253906,0.0,,18.344783782959,0.816496610641479,0.0,0.243120849132538,680.2373046875,15.0448522567749,0.125,0.0,218.080001831055,0.0,504.855743408203,0.0,0.0,0.0,423.690490722656,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,6.79843664169312,127.430000305176,0.0,0.0,3.40177464485168,0.0,1.0,0.0,1.0,0.213915511965752,2.15172076225281,1.0,0.365148365497589,0.0,0.0,1.15478324890137,1.0,0.42872342467308,1.0,0.0,0.00878410506993532,0.666757762432098,-0.199100345373154
-InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,0.0,0.0,2.80392289161682,1.42127394676208,0.0,0.0437495745718479,0.0,4.99121141433716,0.754258751869202,0.0,0.0449223928153515,2.0,6.55738353729248,0.32911878824234,90.0,6.97049140930176,-0.114078253507614,,0.0,0.0,1.30808699131012,0.0,0.0,9.52628040313721,0.0,2.06618690490723,0.0,2.28798365592957,0.0,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,,6.43787002563477,0.0,0.0,0.0,1.0,3.32179927825928,0.142857149243355,0.0654083490371704,0.0,0.0,0.0,0.0,0.114277958869934,0.0,0.0,28.0,0.0,0.0,0.0,,0.333333343267441,13.1209554672241,0.0,,0.0,8.63022899627686,1.145756483078,0.0,7.53480291366577,0.0,6.30224084854126,0.0,0.0,,0.317509919404984,0.0,5.36687803268433,,2.94168281555176,1.0,3.69942998886108,0.0,0.0,20.6289024353027,0.0,2.19055509567261,0.0,0.0,21.076473236084,0.0,0.5,1.36769187450409,0.0,279.0,0.0,28.9346904754639,0.0,0.0,596.0,0.0,0.0,1110.07092285156,1.0,0.0,0.157617628574371,1285.29052734375,,0.78497314453125,31.3496513366699,0.0,0.0,0.241395398974419,1757.34606933594,29.8476505279541,0.0,0.0,990.049987792969,0.0,1783.37622070312,0.0,0.0,0.0,1480.482421875,5.16992521286011,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,2.0,2.98093318939209,0.0,0.0,0.0,3.26598644256592,0.0,0.0,0.0,,0.0,5.0,0.0,1.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,10.6138029098511,52.9799995422363,,0.0,6.09103918075562,0.0,0.0,,0.0,0.668660879135132,4.72973823547363,1.0,1.0,0.0,0.0,3.27039837837219,4.0,0.26007816195488,1.0,2.0,0.135838285088539,2.49168848991394,-0.158165335655212
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,0.0,1.0,3.07525610923767,0.76995187997818,3.0,0.327486306428909,0.0,4.62275695800781,0.457437932491302,1.0,-0.145696371793747,0.0,5.64115619659424,0.236771956086159,110.0,1.0,-0.0514290630817413,0.0,0.0,0.0,0.586177706718445,0.0,0.0,4.26370668411255,0.0,0.709533154964447,0.0,0.65148651599884,0.0,0.0,0.0,18.3402652740479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.203125,0.0,0.0340206921100616,0.0,1.0,5.55149745941162,0.814325273036957,0.0434052012860775,0.872871577739716,0.0,0.0,0.0,0.0508345440030098,0.0,0.0,29.0,0.0,2.0,0.0,0.0,0.0,16.27565574646,0.0,0.0,0.0,10.3462448120117,2.05807828903198,0.0,10.0355644226074,0.0,6.67153072357178,0.0,0.0,0.0,0.25,0.0,5.80589246749878,0.0,6.34884834289551,0.0,4.12524223327637,0.0,0.0,28.0322742462158,0.0,3.39449071884155,0.0,0.0,27.2633380889893,0.0,0.5,2.17660784721375,0.0,356.0,0.0,40.1103553771973,0.0,0.0,1085.0,0.117851130664349,0.0,1058.01403808594,5.0,0.0,0.20412415266037,1215.79016113281,0.0,,35.4770164489746,0.0,0.0,0.407100260257721,1655.97241210938,38.2806015014648,0.0,0.0,627.109985351562,0.0,1555.29614257812,0.0,0.0,0.0,1564.53173828125,5.45943164825439,0.0,0.0,2.0,0.125,0.0,0.0,0.0,0.0,2.0,0.534522473812103,0.0,0.0,0.0,3.29121708869934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,11.4571542739868,162.809997558594,0.0,0.0,5.8409686088562,0.0,4.0612621307373,0.0,0.0,0.488340705633163,3.9720447063446,2.0,0.817190229892731,0.0,0.0,2.12755227088928,4.0,0.732638657093048,2.0,0.0,0.0205692183226347,1.39950120449066,-0.532015383243561
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,0.0,3.11453151702881,1.23432004451752,0.0,-0.0431985817849636,0.0,3.48781371116638,0.65843939781189,0.0,0.0187403708696365,0.0,4.9586329460144,0.351151168346405,82.0,5.46963167190552,0.00408648420125246,0.0,0.0,2.0,1.29506874084473,0.0,0.0,15.0080585479736,0.0,1.27869057655334,0.0,1.53364551067352,0.0,0.0,0.0,12.4567470550537,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.10416650772095,0.0,0.0,0.0,0.800000011920929,2.83111119270325,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.106388509273529,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,11.7067422866821,0.0,0.0,0.0,7.57538747787476,1.27614235877991,0.0,7.05539989471436,0.0,5.94414329528809,0.0,0.0,0.0,0.416666656732559,0.0,4.03467750549316,0.0,5.26933193206787,2.0,3.39886808395386,0.0,0.0,32.1454849243164,0.0,2.18593811988831,0.0,0.0,21.2358455657959,0.0,0.444444447755814,1.32471287250519,0.0,230.0,0.0,32.4716911315918,0.0,0.0,440.0,0.0,0.0,1160.93017578125,6.0,0.111111111938953,0.136082768440247,1333.83264160156,0.0,0.764797151088715,37.3562355041504,0.0,0.0,0.350732952356339,1811.68762207031,24.1393203735352,0.0,0.0,489.040008544922,0.0,1717.30029296875,0.0,0.0,0.0,1185.3466796875,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,9.88658905029297,52.0400009155273,0.0,0.0,5.43731164932251,0.0,0.0,0.0,0.0,0.660660147666931,4.28698444366455,0.0,0.0,0.0,0.0,2.98888921737671,0.0,0.0893483683466911,0.0,0.0,0.136886715888977,1.7744802236557,-0.0188184101134539
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,1.0,1.44868838787079,0.441318511962891,0.0,-0.0188273601233959,0.0,1.40419375896454,0.176395237445831,0.0,-0.0142387691885233,0.0,1.49826681613922,0.0202860198915005,46.0,3.30192732810974,0.00449582654982805,0.0,0.0,0.0,0.382407605648041,0.0,0.0,5.65685415267944,0.0,0.314776986837387,0.0,0.308771222829819,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.40828394889832,0.0,0.0,0.0,1.0,2.28571438789368,0.5,0.0277777779847383,0.0,0.0,0.0,0.0,0.0402003787457943,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,0.0,4.69837713241577,0.788675129413605,0.0,4.26396894454956,0.0,3.00332260131836,0.0,0.0,0.0,0.16666667163372,0.0,1.95252978801727,0.0,0.333333343267441,1.0,1.44913530349731,0.0,0.0,11.9089260101318,0.0,0.919957399368286,0.0,0.0,11.2731170654297,0.0,0.5,0.19245009124279,0.0,88.0,0.0,14.7710237503052,0.0,0.0,120.0,0.0,0.0,407.972198486328,2.0,0.0,0.0833333358168602,443.266357421875,0.0,0.607918739318848,12.660737991333,0.0,0.0,0.131445854902267,545.638305664062,7.49455308914185,0.0,0.0,199.029998779297,0.0,422.005798339844,0.0,0.0,0.0,187.31413269043,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.63299322128296,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.57311105728149,34.1399993896484,0.0,0.0,2.91012239456177,0.0,0.0,0.0,0.0,0.278470069169998,2.09265899658203,0.0,0.0,0.0,0.0,1.24478983879089,1.0,0.0585465095937252,0.0,0.0,0.0124225998297334,0.666479587554932,-0.000107118183223065
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,3.53702473640442,0.0,19.625,13.7587175369263,0.0,-0.126361042261124,0.0,42.875,10.7297611236572,0.0,-0.694082379341125,0.0,86.328125,7.26495933532715,172.0,0.0,0.196705862879753,0.0,0.0,12.0,23.7589130401611,0.0,0.0,0.0,0.0,53.3493461608887,0.0,110.983833312988,0.0,0.0,0.0,14.3520708084106,0.0,0.0,0.0,0.0,0.0,0.125,0.0,2.33333325386047,0.0,0.941946685314178,0.0,0.5,0.478709995746613,0.0,4.06130933761597,0.0,0.0,0.0,0.0,13.5892601013184,0.0,0.0,78.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,9.5,5.0,0.0,12.25,0.75,15.0,0.0,0.0,0.0,6.40625,0.0,13.75,0.0,0.0,0.0,11.8125,2.6875,0.0,114.553039550781,8.0,9.125,0.0,0.0,49.4208488464355,0.0,0.333333343267441,6.140625,0.0,232.0,0.125,133.881103515625,0.0,10.0,680.0,0.875,0.0,4164.9453125,0.0,0.0,3.5625,6187.4697265625,0.0,0.588476479053497,318.319915771484,0.0,0.0,11.3125,12246.8056640625,321.417358398438,0.0,0.0,214.119995117188,0.0,13292.548828125,0.0,0.0,0.0,6848.66748046875,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.576530456543,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,18.6067218780518,0.0,0.0,0.0,10.3033609390259,0.0,0.0,0.0,0.0,5.75434112548828,13.6068620681763,0.0,0.0,0.888375282287598,0.0,17.2899150848389,0.0,0.602841317653656,0.0,0.0,8.13638210296631,15.9015398025513,0.102716021239758
-InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,0.0,3.26715970039368,1.48792099952698,1.0,0.0462423600256443,0.0,5.18520259857178,0.867717504501343,0.0,-0.407505929470062,1.0,7.75214290618896,0.424282401800156,88.0,1.96925938129425,0.376046687364578,0.0,0.0,0.0,1.17214870452881,0.0,0.0,9.57081317901611,0.0,1.54383063316345,0.0,2.00089716911316,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.32544374465942,0.0,0.0,0.0,1.0,2.55999994277954,0.944940805435181,0.0414556711912155,0.0,0.0,0.0,0.0,0.0965318158268929,0.0,0.0,29.0,0.0,1.0,0.0,0.0,0.0,12.5769853591919,0.0,0.0,0.0,8.04091262817383,1.3893735408783,0.0,7.41695213317871,0.0,6.12906551361084,0.0,0.0,0.0,0.416814535856247,0.0,5.04838275909424,0.0,6.63197565078735,1.0,4.15119504928589,0.0,0.0,20.0433826446533,1.0,3.02827024459839,0.0,0.0,19.8272018432617,0.0,0.5,1.62775564193726,0.0,204.0,0.0,29.4599361419678,0.0,0.0,470.0,0.0,0.0,1041.53112792969,3.0,0.0,0.113402299582958,1230.83728027344,0.0,0.914157330989838,32.9862174987793,0.0,0.0,0.314383894205093,1761.60913085938,31.4238185882568,0.0,0.0,752.049987792969,0.0,1847.65576171875,0.0,0.0,0.0,1454.66540527344,5.08746290206909,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,2.0,2.436678647995,0.0,0.0,0.0,3.02611374855042,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,9.80440139770508,70.5,0.0,0.0,5.53851985931396,0.0,0.0,0.0,0.0,0.576763868331909,4.11751079559326,2.0,0.5,0.0,0.0,2.97862076759338,4.0,0.489242106676102,0.0,2.0,0.0959113389253616,2.02296876907349,-0.169310256838799
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.0,1.0,2.38468384742737,0.845230400562286,1.0,-0.0423004776239395,0.0,3.01090502738953,0.508405804634094,1.0,0.155019819736481,0.0,3.33648824691772,0.251451313495636,76.0,1.31037068367004,-0.122808493673801,0.0,0.0,0.0,0.661933183670044,0.0,0.0,5.69378614425659,0.0,0.826438367366791,0.0,0.70060408115387,0.0,0.0,0.0,11.484375,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.88842964172363,0.0,0.113077633082867,0.0,0.800000011920929,2.57142853736877,0.5,0.111281804740429,0.666666686534882,0.0,0.0,0.0,0.119003258645535,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,10.8364992141724,0.0,0.0,0.0,7.20270872116089,1.03745746612549,0.0,6.42463445663452,0.0,5.28236150741577,0.0,0.0,0.0,0.25,0.0,3.99895071983337,0.0,2.52506470680237,0.0,2.63897085189819,0.0,0.0,24.89111328125,0.0,2.04432225227356,0.0,0.0,22.1354160308838,0.0,0.444444447755814,1.077632188797,0.0,215.0,0.0,31.9098377227783,0.0,0.0,384.0,0.235702261328697,0.0,858.672119140625,4.0,0.0,0.287457466125488,991.879455566406,0.0,,26.0728435516357,1.15470051765442,0.0,0.499262422323227,1340.83959960938,22.8837566375732,0.125,0.0,274.079986572266,0.0,993.441223144531,0.0,0.0,0.0,866.182556152344,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,8.15331840515137,138.139999389648,0.0,0.0,4.75172996520996,0.0,0.5,0.0,1.0,0.35037836432457,3.43533277511597,0.0,0.338061690330505,0.0,0.0,2.42537569999695,2.0,0.369802713394165,0.0,0.0,0.0239986199885607,1.62788236141205,-0.196324601769447
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,0.0,0.492799282073975,0.0589255653321743,0.0,0.0750105679035187,0.0,0.40824830532074,0.0,0.0,-0.0217447988688946,0.0,0.20412415266037,0.0,24.0,0.333333343267441,-0.00594064220786095,0.0,1.0,0.0,0.0680413842201233,0.0,0.0,1.41421353816986,0.0,0.0580769516527653,0.0,0.0240562614053488,0.0,1.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.666666686534882,3.83999991416931,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.0,0.0,5.69867038726807,0.0,0.0,0.0,3.30806040763855,0.288675129413605,0.0,2.30209517478943,0.0,1.47839784622192,0.0,0.0,0.0,0.0,0.0,0.696923434734344,0.0,0.0,0.0,0.20412415266037,0.0,0.0,8.54893779754639,0.0,0.0,0.0,0.0,6.99627590179443,0.0,0.400000005960464,0.0,0.0,45.0,0.0,7.77074480056763,0.0,0.0,50.0,0.0,0.0,200.170608520508,0.0,0.0,0.0,184.141876220703,0.0,0.741032481193542,5.99627590179443,0.0,0.0,0.0,172.791488647461,3.33209204673767,0.0,0.0,154.020004272461,0.0,132.582962036133,0.0,0.0,0.0,74.7263870239258,3.80735492706299,0.0,0.0,1.0,0.200000002980232,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.30806064605713,26.2999992370605,0.0,0.0,2.10095357894897,0.0,0.0,0.0,0.0,0.0481125228106976,0.956172466278076,2.0,0.0,0.0,0.0,0.453263133764267,2.0,0.272876739501953,0.0,1.0,0.0,0.201184466481209,-0.183973640203476
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,0.0,0.40824830532074,0.253546267747879,0.0,-0.0846392065286636,0.0,0.55258584022522,0.143747225403786,0.0,0.141528129577637,1.0,0.288675129413605,0.0,28.0,2.94168281555176,-0.0368702225387096,0.0,0.0,2.0,0.31622776389122,0.0,0.0,0.0,0.0,0.47037199139595,0.0,0.253546267747879,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,6.40577745437622,0.0,0.0,0.0,3.80806040763855,0.288675129413605,0.0,2.68252205848694,0.0,1.56294882297516,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.288675129413605,0.0,0.0,23.7854957580566,0.0,0.144337564706802,0.0,0.0,11.4020309448242,0.0,0.5,0.0,0.0,61.0,0.0,11.2358455657959,0.0,0.0,75.0,0.0,0.0,388.758178710938,0.0,0.0,0.0,369.235046386719,0.0,0.682194530963898,10.8845453262329,0.0,0.0,0.0,357.774169921875,12.8069496154785,0.0,0.0,268.029998779297,0.0,289.829040527344,0.0,0.0,0.0,200.916656494141,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.63299322128296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.54342746734619,3.24000000953674,0.0,0.0,3.68323659896851,0.0,0.0,0.0,0.0,0.223606795072556,2.43716931343079,0.0,0.0,0.0,0.0,1.27053391933441,4.0,0.194723755121231,0.0,4.0,0.0,0.977464556694031,-0.0948336124420166
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,0.0,0.492799282073975,0.136514842510223,0.0,-0.0701884999871254,,0.679412364959717,0.0223606806248426,0.0,0.0912355184555054,1.0,0.492799282073975,0.0,32.0,2.94168281555176,-0.0843341127038002,,0.0,0.0,0.182246178388596,0.0,0.0,0.0,0.0,0.1709805727005,0.0,0.0705412477254868,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.125,0.0,0.0,0.0,1.0,4.5,0.56462162733078,0.0,0.0,0.0,0.0,,0.0,0.0,,8.0,0.0,2.0,0.0,,0.0,7.11288404464722,0.0,,,4.34606504440308,0.20412415266037,0.0,2.85162401199341,0.0,1.9711971282959,0.0,,,0.0,,1.3690824508667,,0.0,0.0,0.696923434734344,0.0,0.0,12.0433835983276,0.0,0.144337564706802,0.0,,9.91000843048096,,0.5,0.0,0.0,70.0,0.0,9.88239097595215,0.0,0.0,102.0,0.0,,268.402252197266,0.0,0.0,0.0,265.09375,,0.704835057258606,10.1034860610962,0.0,0.0,0.0,265.697113037109,9.43529987335205,0.0,,252.050003051758,0.0,229.585571289062,0.0,0.0,0.0,159.579406738281,4.16992521286011,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,5.0255298614502,73.129997253418,,0.0,2.64748525619507,0.0,0.0,,0.0,0.100000001490116,1.48252630233765,0.0,1.0,0.0,0.0,0.831697821617126,4.0,0.250739067792892,1.0,4.0,0.0,0.424317121505737,-0.0786714255809784
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,0.0,6.76315259933472,3.60171437263489,0.0,0.217532187700272,0.0,8.44970035552979,2.13798570632935,0.0,0.176066890358925,0.0,12.2703666687012,1.36850333213806,226.0,14.2584552764893,-1.26083564758301,0.0,2.0,0.0,2.86808753013611,0.0,0.0,35.7020988464355,0.0,3.33178734779358,0.0,3.65672850608826,0.0,0.0,0.0,50.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,27.5625,0.0,0.0,0.0,0.909090936183929,24.1229667663574,7.88361215591431,0.0,3.92770051956177,0.0,0.0,0.0,0.0,0.0,0.0,67.0,0.0,7.0,0.0,0.0,0.0,38.5513114929199,0.0,0.0,0.0,23.26194190979,4.36735963821411,0.0,21.4922695159912,0.0,13.6391639709473,0.0,0.0,0.0,0.733301997184753,0.0,10.2030916213989,0.0,18.2536315917969,0.0,7.80283355712891,0.0,0.0,61.9770240783691,4.0,4.33341693878174,0.0,0.0,54.8117485046387,0.0,0.476190477609634,2.8762583732605,0.0,1620.0,0.0,76.2852096557617,0.0,0.0,11054.0,0.0,0.0,2751.74194335938,0.0,0.0,0.0,3028.30224609375,0.0,0.877558350563049,78.1247863769531,0.0,0.333333343267441,0.0,3817.12817382812,91.8885192871094,0.0,0.0,9214.16015625,0.0,4121.736328125,0.0,0.0,0.0,4517.76220703125,6.64385604858398,0.0,0.0,4.0,0.60151731967926,0.0,0.0,0.0,0.0,6.0,7.78535652160645,0.0,0.0,0.0,8.43891620635986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,20.0,0.0,0.0,0.0,10.0,29.6468296051025,288.510009765625,0.0,0.0,17.3447036743164,0.0,0.0,0.0,0.0,1.8962630033493,13.6074419021606,6.0,0.0,0.0,0.0,8.61160182952881,4.0,1.58742237091064,0.0,14.0,0.191798701882362,5.67879629135132,-0.684777438640594
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,0.0,0.921654641628265,0.267434865236282,0.0,-0.0765813440084457,,1.09341299533844,0.0949491783976555,0.0,0.0156038934364915,1.0,1.17466759681702,0.0166666675359011,42.0,2.40685200691223,0.00143692304845899,,0.0,0.0,0.271764934062958,0.0,0.0,2.14913988113403,0.0,0.280407935380936,0.0,0.20635224878788,0.0,1.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.69421482086182,0.0,0.0,0.0,0.75,5.28925609588623,0.669432938098907,0.0,0.0,0.0,0.0,,0.0,0.0,,11.0,0.0,2.0,1.0,,0.0,8.69023418426514,0.0,,,5.23991203308105,0.492799282073975,0.0,3.8120710849762,0.0,2.70689940452576,0.0,,,0.0,,1.63259243965149,,0.0,0.0,1.04337978363037,0.0,0.0,14.0433835983276,0.0,0.402368932962418,0.0,,11.910008430481,,0.428571432828903,0.0833333358168602,0.0,105.0,0.0,13.2144832611084,0.0,0.0,176.0,0.0,,406.188507080078,0.0,0.0,0.0,411.59375,,0.875546514987946,13.9889516830444,0.0,0.0,0.0,443.177154541016,12.4355783462524,0.0,,374.049987792969,0.0,398.604095458984,0.0,0.0,0.0,326.5283203125,4.45943164825439,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.51967132091522,0.0,0.0,0.0,0.200000002980232,,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,6.18023014068604,73.129997253418,,0.0,3.22244954109192,0.0,0.0,,0.0,0.229099437594414,2.07832026481628,1.0,1.0,0.0,0.0,1.08756589889526,3.0,0.254033863544464,1.0,3.0,0.0,0.591231405735016,-0.064105212688446
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.154462784528732,0.0,6.69865083694458,5.28741025924683,0.0,-0.00281045073643327,0.0,11.0493059158325,3.90157699584961,0.0,0.00770367262884974,0.0,15.3331117630005,2.88096141815186,140.0,10.5026302337646,-0.0109257949516177,0.0,1.0,0.0,5.0820951461792,0.0,0.0,20.5622844696045,0.0,8.40726089477539,6.72457647323608,11.3521718978882,0.0,1.0,0.0,17.4156379699707,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.02055168151855,0.0,0.0721687823534012,0.0,1.0,2.64412069320679,0.0833333358168602,0.327493518590927,0.447213590145111,0.0,0.0,0.0,0.699958086013794,0.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,17.1125202178955,0.0,0.0,0.0,11.3430080413818,2.71815133094788,0.0,11.4497766494751,0.235702261328697,10.0531797409058,0.0,0.0,0.0,1.08504247665405,0.0,8.49035167694092,0.0,5.91708946228027,1.0,6.93322563171387,0.23848395049572,5.27934312820435,26.3234062194824,3.0,5.38246870040894,0.0,0.0,28.3283672332764,0.0,0.5,4.33130502700806,0.0,472.0,0.0,45.7670211791992,0.0,2.0,1250.0,0.0833333358168602,0.0,2061.10766601562,0.0,0.0,0.428855359554291,2570.13842773438,0.0,0.96955794095993,50.3246421813965,0.0,0.0,0.957115232944489,4063.06591796875,41.9925537109375,0.0,0.0,2697.03002929688,0.0,4335.7607421875,0.0,0.0,0.0,3458.48876953125,5.58496236801147,0.0,0.0,3.0,0.388067483901978,0.0,0.0,0.0,0.0,2.0,5.90816974639893,0.0,0.0,0.0,4.98152256011963,0.0,1.77338373661041,0.0,0.0,0.0,2.0,0.25,3.0,0.0,0.0,9.0,0.0,0.0,0.0,4.0,15.2683506011963,43.3699989318848,0.0,0.0,9.74446964263916,0.0,0.0,0.0,0.0,2.00180125236511,9.15160655975342,1.0,0.0,0.20412415266037,0.0,8.10033226013184,3.0,0.390694141387939,0.0,8.0,0.758997678756714,6.73385620117188,-0.18057207763195
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,0.0,3.86641621589661,1.61290204524994,0.0,-0.22543115913868,0.0,4.97002696990967,0.932097136974335,0.0,-0.067031167447567,0.0,8.09933853149414,0.555804252624512,100.0,1.53261888027191,0.0605561919510365,0.0,2.0,4.0,1.91560888290405,0.0,0.0,12.8930206298828,0.0,1.77332270145416,0.0,2.30344223976135,0.0,0.0,0.0,13.0050001144409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83555555343628,0.0,0.0,0.0,0.800000011920929,2.40000009536743,0.0,0.0520833320915699,0.0,0.0,0.0,0.0,0.152568072080612,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,12.861442565918,0.0,0.0,0.0,8.54171371459961,1.60947573184967,0.0,8.36366748809814,0.0,7.18527793884277,0.0,0.0,0.0,0.5,0.0,5.54163694381714,0.0,9.51926708221436,0.0,5.05364370346069,0.0,0.0,50.3999519348145,0.0,3.56174755096436,0.0,0.0,29.1353168487549,0.0,0.444444447755814,2.5759220123291,0.0,280.0,0.0,48.2706336975098,0.0,0.0,571.0,0.0,0.0,1362.29150390625,8.0,0.0,0.16666667163372,1614.326171875,0.0,,65.4706115722656,0.0,0.333333343267441,0.536491930484772,2323.45483398438,42.8632583618164,0.0,0.0,270.059997558594,0.0,2298.24780273438,0.0,0.0,0.0,1653.79333496094,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,12.0,0.0,0.0,0.0,0.0,11.6614713668823,18.4599990844727,0.0,0.0,6.39368438720703,0.0,0.0,0.0,0.0,0.890355944633484,5.25902843475342,0.0,0.0,0.0,0.0,3.85741233825684,0.0,0.523164927959442,0.0,0.0,0.242063492536545,2.19124722480774,-0.147959813475609
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0,0.0,4.3491005897522,2.28682661056519,0.0,0.0102145653218031,0.0,7.69994640350342,1.42971575260162,0.0,-0.0514332093298435,0.0,12.7544097900391,0.776680588722229,106.0,3.81983685493469,-0.180026113986969,0.0,0.0,0.0,2.17456483840942,0.0,0.0,14.0497217178345,0.0,3.44091868400574,0.0,4.74156284332275,0.0,0.0,0.0,13.9591836929321,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.080078125,0.0,0.0,0.0,1.0,2.08601188659668,0.200000002980232,0.0614449754357338,0.0,0.0,0.0,0.0,0.17352993786335,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,13.7316865921021,0.0,0.0,0.0,9.01974487304688,1.54314255714417,0.0,8.53448677062988,0.0,7.78956651687622,0.0,0.0,0.0,0.656827688217163,0.0,6.83024263381958,0.0,17.2629127502441,4.0,5.66599321365356,0.0,0.0,107.425109863281,0.0,3.65047097206116,0.0,0.0,33.1357192993164,0.0,0.5,2.53844237327576,0.0,250.0,0.0,56.2714385986328,0.0,0.0,592.0,0.0,0.0,1727.15197753906,7.0,0.0,0.16573129594326,2103.46752929688,0.0,0.885336756706238,76.1769180297852,0.0,0.0,0.453905135393143,3153.36572265625,118.756385803223,0.0,0.0,442.049987792969,0.0,3470.5986328125,0.0,0.0,0.0,2836.1240234375,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,12.7085199356079,60.1599998474121,2.0,0.0,7.06558513641357,0.0,0.0,0.0,0.0,1.01051509380341,5.91639375686646,0.0,0.0,0.0,0.0,4.4208607673645,0.0,0.302769124507904,0.0,0.0,0.262178868055344,3.58255457878113,-0.0717527121305466
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,0.0,0.741581618785858,0.229576617479324,2.0,0.126476287841797,0.0,1.09341299533844,0.081989161670208,0.0,-0.108617559075356,0.0,1.02022004127502,0.0,36.0,1.0,0.037992499768734,0.0,0.0,0.0,0.20674255490303,0.0,0.0,2.14913988113403,0.0,0.235394597053528,0.0,0.176258653402328,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.0,0.0,0.333333343267441,1.79999995231628,0.0,0.0166666675359011,0.0,0.0,0.0,0.0,0.0298142395913601,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,0.0,3.78769373893738,0.577350258827209,0.0,3.37694931030273,0.0,2.19858479499817,0.0,0.0,0.0,0.0,0.0,1.73736357688904,0.0,0.5,0.0,0.971404492855072,0.0,0.0,15.6221981048584,0.0,0.451184451580048,0.0,0.0,10.666618347168,0.0,0.25,0.0,0.0,54.0,0.0,15.8048448562622,0.0,0.0,61.0,0.0,0.0,377.447143554688,2.0,0.0,0.0833333358168602,397.783996582031,0.0,0.558733403682709,11.336124420166,0.0,0.0,0.16666667163372,466.390472412109,7.77965068817139,0.0,0.0,88.0400009155273,0.0,316.25390625,0.0,0.0,0.0,109.178558349609,4.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83798217773438,84.8099975585938,0.0,0.0,2.44545483589172,0.0,0.5,0.0,0.0,0.191899105906487,1.61483955383301,2.0,0.0,0.0,0.0,0.843632221221924,0.0,0.217491880059242,0.0,0.0,0.0,0.508315861225128,-0.164597168564796
-InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,0.0,0.0,3.65507459640503,1.07265913486481,0.0,-0.120017521083355,0.0,5.42832183837891,0.500965774059296,0.0,0.164539396762848,1.0,7.41556262969971,0.243076831102371,94.0,0.721124768257141,-0.395425349473953,0.0,1.0,1.0,1.07959830760956,0.0,0.0,4.38449954986572,0.0,1.29679822921753,0.0,1.42665159702301,0.0,0.0,0.0,18.0499992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.44444465637207,0.0,0.0,0.0,0.833333313465118,4.4963264465332,2.74945116043091,0.0261891391128302,1.62648916244507,0.0,0.0,0.0,0.0653670728206635,0.0,0.0,32.0,0.0,5.0,0.0,0.0,0.0,15.2840929031372,0.0,0.0,0.0,9.45512580871582,1.32572078704834,0.0,7.93339157104492,0.0,6.81060647964478,0.0,0.0,0.0,0.499979764223099,0.0,5.07336950302124,0.0,7.27411651611328,0.0,3.54913663864136,0.0,0.0,34.2140007019043,0.0,1.90129578113556,0.0,0.0,25.8545761108398,0.0,0.454545468091965,1.19747889041901,0.0,325.0,0.0,35.5663452148438,0.0,0.0,830.0,0.0,0.0,974.084228515625,0.0,0.0,0.0453609228134155,1103.50927734375,0.0,0.930159211158752,43.9893760681152,0.0,0.0,0.200232788920403,1464.90405273438,42.746940612793,0.0,0.0,916.109985351562,0.0,1562.07922363281,0.0,0.0,0.0,1299.62817382812,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,5.0,11.0361700057983,155.410003662109,0.0,0.0,6.2334156036377,0.0,0.333333343267441,0.0,0.0,0.53071403503418,4.42028713226318,0.0,1.41421353816986,0.0,0.0,2.9263744354248,4.0,0.822011291980743,2.0,3.0,0.0991452634334564,1.83934283256531,-0.318532943725586
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0,0.0903391689062119,0.0,-0.012733674608171,0.0,0.0,0.0261891391128302,0.0,-0.0030517578125,0.0,0.0,0.0,22.0,5.67623996734619,-0.00335530028678477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.5355339050293,0.0,0.0,0.0,3.41421365737915,0.0,0.0,2.06066012382507,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0,0.0,0.0,0.353553384542465,0.0,0.0,7.77446889877319,0.0,0.176776692271233,0.0,0.0,6.33209180831909,0.0,0.5,0.0,0.0,54.0,0.0,5.33209180831909,0.0,0.0,56.0,0.0,0.0,247.237609863281,0.0,0.0,0.0,223.977874755859,0.0,0.62628835439682,4.33209180831909,0.0,0.0,0.0,185.55012512207,3.33209204673767,0.0,0.0,154.009994506836,0.0,139.16032409668,0.0,0.0,0.0,92.1725997924805,3.80735492706299,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.91925978660583,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.29499959945679,17.0699996948242,0.0,0.0,2.14638590812683,0.0,0.0,0.0,0.0,0.0,1.04676640033722,1.0,0.0,0.0,0.0,0.493239730596542,1.0,0.139346495270729,0.0,0.0,0.0,0.220622062683105,-0.0563381053507328
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,0.0,0.61237245798111,0.0,0.0,0.059097658842802,,0.61237245798111,0.0,0.0,-0.0777772441506386,1.0,0.0,0.0,24.0,0.5,0.0226941145956516,,0.0,0.0,0.131200969219208,0.0,0.0,0.0,0.0,0.0734002366662025,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.16666650772095,0.0,0.0,0.0,1.0,2.66666674613953,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,6.0,1.0,0.0,0.0,,0.0,5.69867038726807,1.0,,,3.34606528282166,0.20412415266037,0.0,2.09077024459839,0.0,1.73205077648163,0.0,,,0.0,,0.866025388240814,,0.0,0.0,0.0,0.0,0.0,8.85443305969238,0.0,0.0,0.0,,7.41200971603394,,0.5,0.0,0.0,36.0,0.0,7.41200971603394,0.0,0.0,48.0,0.0,,169.15576171875,0.0,0.0,0.0,160.652328491211,,0.406741470098495,7.35654258728027,0.333333343267441,0.0,0.0,153.962753295898,4.0517430305481,0.5,,79.0400009155273,0.0,118.846786499023,0.0,0.0,0.0,43.5250205993652,3.80735492706299,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.15470051765442,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,3.95699596405029,56.4599990844727,,0.0,1.85312235355377,0.0,0.0,,0.0,0.0707106813788414,0.897412657737732,0.0,1.0,0.0,0.0,0.513527154922485,2.0,0.147364437580109,1.0,1.0,0.0,0.146703124046326,-0.0776967480778694
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,0.0,0.577350258827209,0.0,0.0,0.0336116552352905,,0.288675129413605,0.0,0.0,-0.0252580642700195,1.0,0.0,0.0,20.0,0.0,-0.00276192044839263,,0.0,,0.199156388640404,0.0,0.0,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.20000004768372,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,4.0,0.0,0.0,0.0,,0.0,4.99156379699707,0.0,,,2.80806040763855,0.288675129413605,0.0,1.92166829109192,0.0,1.39384686946869,0.0,,,0.0,,0.288675129413605,,0.0,0.0,0.0,0.0,0.0,7.49444532394409,0.0,0.0,0.0,,6.24582433700562,,0.5,0.0,0.0,29.0,0.0,6.05202198028564,0.0,0.0,31.0,0.0,,155.774703979492,0.0,0.0,0.0,141.738693237305,,0.496519386768341,4.8303689956665,0.0,0.0,0.0,131.109191894531,1.33209192752838,0.0,,139.029998779297,0.0,81.178466796875,0.0,0.0,0.0,14.9287261962891,3.58496260643005,,,2.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,1.41421353816986,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,4.00978231430054,32.6699981689453,,,1.85312235355377,0.0,0.0,,0.0,0.141421362757683,1.05552649497986,0.0,1.0,0.0,0.0,0.597033798694611,2.0,0.061939962208271,1.0,1.0,0.0,0.0577350258827209,-0.0365616530179977
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0186339002102613,0.0,4.65575790405273,1.29303812980652,0.0,-0.156778424978256,0.0,4.4578537940979,0.654129087924957,0.0,0.15294186770916,0.0,5.38220500946045,0.438279777765274,98.0,4.25141477584839,0.00575218442827463,0.0,1.0,2.0,2.33361291885376,0.0,0.0,8.66465663909912,0.0,2.13516902923584,3.04661583900452,2.20566248893738,0.20412415266037,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.564972102642059,,4.83555555343628,0.0,0.231455028057098,0.0,1.0,3.32179927825928,0.5,0.363080412149429,0.666666686534882,0.0,0.0,0.0,0.332137167453766,0.0,0.0,24.0,0.0,1.0,0.0,0.0,0.0,13.5520420074463,0.0,0.0,0.0,8.22198104858398,2.87827062606812,0.0,8.92741012573242,0.40824830532074,6.22370290756226,0.0,0.0,0.0,0.873700141906738,0.0,3.81488442420959,0.0,1.77103018760681,1.0,3.0507926940918,0.20412415266037,2.77290391921997,35.7489128112793,2.0,1.79766476154327,0.20412415266037,0.0,24.2318420410156,0.0,0.5,1.38413953781128,0.0,292.0,0.526099443435669,45.6188163757324,0.0,2.0,660.0,0.235702261328697,0.0,1129.82739257812,2.0,0.0,0.534517824649811,1334.72595214844,,0.860375463962555,31.4449653625488,0.0,0.0,0.611966192722321,1690.16064453125,28.8032245635986,0.0,0.0,783.049987792969,0.0,1475.34790039062,0.0,0.0,0.0,1248.18127441406,5.16992521286011,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,1.99053585529327,0.0,0.0,0.0,2.00788974761963,0.0,1.41421353816986,0.0,0.0,0.0,5.0,0.142857149243355,1.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,11.6253547668457,46.5299987792969,0.0,0.0,6.3803915977478,0.0,0.0,,0.0,2.25885272026062,6.54668951034546,1.0,0.0,0.364507406949997,0.0,3.6277871131897,2.0,0.428459763526917,0.0,1.0,0.248154699802399,1.9515814781189,-0.172083809971809
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0,0.0,2.13240456581116,1.19888663291931,0.0,-0.0140511747449636,0.0,3.73455214500427,0.643220901489258,1.0,-0.0224783755838871,0.0,5.21580028533936,0.374415785074234,78.0,7.31527996063232,0.0356923528015614,0.0,0.0,0.0,0.734138429164886,0.0,0.0,14.2854290008545,0.0,1.04644501209259,0.0,1.19005692005157,0.0,0.0,0.0,9.2421875,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.53875231742859,0.0,0.0255155190825462,4.0,0.75,1.546875,0.0,0.110759600996971,0.0,0.0,0.0,0.0,0.144879311323166,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,9.54360580444336,0.0,0.0,0.0,6.84333658218384,0.894173979759216,0.0,6.28625202178955,0.0,5.42673015594482,0.0,0.0,0.0,0.191638320684433,0.0,4.83833599090576,0.0,5.14592981338501,2.0,4.03695344924927,0.0,0.0,15.1344566345215,0.0,2.77318382263184,0.0,0.0,16.8303699493408,0.0,0.428571432828903,1.97690010070801,0.0,171.0,0.0,24.660737991333,0.0,0.0,274.0,0.0785674229264259,0.0,893.448669433594,1.0,0.0,0.37359693646431,1068.49621582031,0.0,0.865033209323883,22.660737991333,0.0,0.0,0.648104131221771,1542.29211425781,16.3838348388672,0.0,0.0,443.019989013672,0.0,1355.23425292969,0.0,0.0,0.0,911.324462890625,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,7.52705049514771,39.1599998474121,0.0,0.0,4.51230764389038,0.0,0.0,0.0,0.0,0.358413755893707,3.35381817817688,0.0,0.0,0.0,0.0,2.40281534194946,0.0,0.133056908845901,0.0,0.0,0.0548540242016315,1.74249362945557,-0.0528492480516434
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,1.0,1.33333337306976,0.0,0.0,0.0813138857483864,0.0,0.0,0.0,0.0,-0.0542560070753098,1.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,0.22996598482132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,0.5,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,0.666666686534882,0.0,2.48803377151489,0.0,1.33333337306976,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.26891422271729,0.0,0.0,0.0,0.0,6.79929065704346,0.0,0.333333343267441,0.0,0.0,24.0,0.0,8.21377182006836,0.0,0.0,29.0,0.0,0.0,123.311973571777,0.0,0.0,0.0,113.897346496582,0.0,0.90482097864151,5.32836771011353,0.0,0.0,0.0,115.523597717285,0.0,0.0,0.0,91.0400009155273,0.0,60.3793907165527,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.71092367172241,37.3800010681152,0.0,0.0,1.45957553386688,0.0,0.0,0.0,0.0,0.233333334326744,1.08504855632782,0.0,0.0,0.0,0.0,0.326598644256592,0.0,0.0815666615962982,0.0,0.0,0.0333333350718021,0.0,-0.0678412094712257
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.0833333358168602,0.0,3.03647613525391,1.16123831272125,0.0,0.097629152238369,0.0,3.69977879524231,0.648410320281982,0.0,0.0938657894730568,0.0,3.85086345672607,0.389376282691956,98.0,5.152099609375,-0.293636471033096,0.0,3.0,1.0,1.62727224826813,0.0,0.0,7.09485530853271,0.0,1.62129259109497,1.61683428287506,1.37304413318634,0.0,0.0,0.0,19.0476188659668,0.0,0.0,0.0,1.0,0.0,0.0,0.0,9.20918369293213,0.0,0.0,0.0,1.0,7.70511293411255,0.0,0.0277777779847383,1.10520946979523,0.0,0.0,0.0,0.0252291187644005,1.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,15.8804693222046,0.0,0.0,0.0,9.82471752166748,2.29183745384216,0.0,9.24929904937744,0.288675129413605,5.99442720413208,0.0,0.0,0.0,0.433012694120407,0.0,4.31254386901855,0.0,0.793700516223907,1.0,3.04027652740479,0.144337564706802,0.987950623035431,37.9383811950684,0.0,1.9871152639389,0.0,0.0,31.9493045806885,0.0,0.5,1.31400775909424,0.0,449.0,0.0,37.6072654724121,0.0,1.0,1158.0,0.0,0.0,1296.94567871094,2.0,0.0,0.0833333358168602,1402.04064941406,0.0,0.874138176441193,37.040454864502,0.0,0.965489387512207,0.100592233240604,1775.57885742188,35.0936393737793,0.0,0.0,1516.06005859375,0.0,1619.93371582031,0.0,0.0,0.0,1376.66442871094,5.39231729507446,0.0,0.0,4.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,5.26461935043335,0.0,0.0,0.0,3.03957056999207,0.0,2.37841415405273,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,14.1420679092407,63.9700012207031,0.0,0.0,7.93791484832764,0.0,0.0,,0.0,1.62704074382782,6.55531740188599,0.0,0.0,0.25,0.0,3.33365607261658,7.0,0.528229415416718,0.0,3.0,0.25,2.01282811164856,-0.349520891904831
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.0301865022629499,0.0,3.11048603057861,1.34826695919037,1.0,-0.10517455637455,0.0,4.81978893280029,0.753823935985565,0.0,0.245501697063446,1.0,6.19167804718018,0.417979627847672,98.0,14.7575902938843,-0.151039093732834,0.0,1.0,0.0,1.46302545070648,0.0,0.0,8.09352588653564,0.0,1.75660884380341,4.03263092041016,1.83521401882172,0.0,0.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.85204076766968,0.0,0.0,0.0,0.800000011920929,4.4963264465332,0.0,0.0569202154874802,0.0,0.0,0.0,0.0,0.0284601077437401,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,14.4244394302368,0.0,0.0,0.0,9.62684535980225,1.3896895647049,0.0,8.46176147460938,0.117851130664349,6.5725212097168,0.0,0.0,0.0,0.488641947507858,0.0,5.15690183639526,0.0,0.5,1.0,3.91883778572083,0.117851130664349,2.0,21.4944458007812,1.0,2.37833142280579,0.0,0.0,22.4951095581055,0.0,0.444444447755814,1.67757701873779,0.0,296.0,0.0,29.9931087493896,0.0,1.0,805.0,0.0,0.0,1293.85888671875,2.0,0.0,0.20412415266037,1473.40588378906,0.0,0.764633178710938,31.6017646789551,0.0,0.0,0.102062076330185,1993.0341796875,30.6572933197021,0.0,0.0,1469.03002929688,0.0,2063.79077148438,0.0,0.0,0.0,1865.08801269531,5.32192802429199,0.0,0.0,3.0,0.721124768257141,0.0,0.0,0.0,0.0,0.0,6.18994092941284,0.0,0.0,0.0,1.44224953651428,0.0,1.02598559856415,0.0,0.0,0.0,9.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,12.4130411148071,,0.0,0.0,6.88461875915527,0.0,0.0,0.0,0.0,0.844265997409821,5.26598930358887,1.0,0.16666667163372,0.0510310381650925,0.0,3.40756368637085,3.0,0.346744775772095,0.0,2.0,0.164501041173935,2.13865041732788,-0.188120171427727
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,0.0,1.40652620792389,0.203299522399902,0.0,0.0662395134568214,0.0,1.65096294879913,0.0889275372028351,0.0,-0.0458924546837807,1.0,1.36094164848328,0.0442964099347591,48.0,0.25,-0.0348978824913502,,0.0,0.0,0.310619026422501,0.0,0.0,1.89148318767548,0.0,0.264670431613922,0.0,0.170104831457138,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.50887584686279,0.0,0.0,0.0,0.75,5.32544374465942,0.577757060527802,0.0,0.0,0.0,0.0,,0.0,0.0,,13.0,0.0,1.0,0.0,,0.0,9.56047821044922,0.0,,0.0,5.61259078979492,0.810617208480835,0.0,4.52505731582642,0.0,3.05285143852234,0.0,,,0.117851130664349,0.0,1.92534029483795,,0.333333343267441,0.0,0.897568464279175,0.0,0.0,15.4033708572388,0.0,0.40824830532074,0.0,0.0,13.2423791885376,,0.428571432828903,0.272165536880493,0.0,120.0,0.0,16.3493118286133,0.0,0.0,224.0,0.0,,429.593597412109,0.0,0.0,0.0,439.587432861328,,0.735043287277222,16.4600296020508,0.0,0.0,0.0,496.641296386719,14.1548585891724,0.0,0.0,352.059997558594,0.0,456.203704833984,0.0,0.0,0.0,352.3583984375,4.58496236801147,0.0,0.0,2.0,0.142857149243355,0.0,0.0,0.0,0.0,2.0,1.43721640110016,0.0,0.0,0.0,1.3731781244278,0.0,0.0,0.0,,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.01956462860107,82.3300018310547,,0.0,3.45063447952271,0.0,0.333333343267441,,0.0,0.2597696185112,2.11565542221069,0.0,1.41421353816986,0.0,0.0,1.07210111618042,4.0,0.348159313201904,2.0,2.0,0.0141421351581812,0.49933648109436,-0.188544556498528
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.0,0.0,2.04312229156494,1.08660686016083,0.0,0.0203722715377808,0.0,3.19735455513,0.503806471824646,0.0,-0.000925046042539179,1.0,4.20879936218262,0.28986594080925,84.0,8.18502330780029,-0.124864645302296,0.0,1.0,0.0,0.805393815040588,0.0,0.0,8.36483192443848,0.0,1.00985062122345,0.0,1.01169955730438,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.25,0.0,0.0304290316998959,0.0,0.800000011920929,3.72889423370361,0.200000002980232,0.0887164399027824,0.63245552778244,0.0,0.0,0.0,0.0786565616726875,0.0,0.0,21.0,0.0,2.0,0.0,0.0,0.0,12.2507123947144,0.0,0.0,0.0,8.16470336914062,1.15082406997681,0.0,7.34785556793213,0.0,5.43359756469727,0.0,0.0,0.0,0.164266422390938,0.0,4.48246288299561,0.0,2.24957680702209,1.0,3.52555847167969,0.0,0.0,20.4033718109131,0.0,1.85798621177673,0.0,0.0,20.4082851409912,0.0,0.444444447755814,1.31580328941345,0.0,250.0,0.0,28.0409736633301,0.0,0.0,537.0,0.0962250456213951,0.0,931.722351074219,1.0,0.0,0.334369868040085,1060.87170410156,0.0,0.914094746112823,24.4324111938477,0.200000002980232,0.0,0.334931492805481,1400.87219238281,22.5710258483887,0.25,0.0,817.059997558594,0.0,1223.33764648438,0.0,0.0,0.0,1039.58410644531,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,5.0,0.0,2.0,1.0,0.0,0.0,2.0,9.2055549621582,,0.0,0.0,5.3290376663208,0.0,0.0,0.0,1.0,0.454462468624115,3.93136715888977,1.0,1.0,0.0,0.0,2.61842560768127,2.0,0.340355277061462,0.0,2.0,0.0565128102898598,1.76062476634979,-0.151437699794769
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,0.0,0.0,-0.00867658294737339,0.0,0.0,0.0,0.0,0.0043382914736867,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,2.0,0.0,0.0,1.91421353816986,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,0.0,6.90347480773926,0.0,0.333333343267441,0.0,0.0,14.0,0.0,5.90347480773926,0.0,0.0,10.0,0.0,0.0,120.742179870605,0.0,0.0,0.0,95.7451095581055,0.0,0.566563844680786,8.71275329589844,0.0,0.0,0.0,58.8698501586914,0.0,0.0,0.0,3.01999998092651,0.0,23.4958324432373,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.26778674125671,0.0,0.0,0.0,1.38389337062836,2.0,0.0,0.0,0.0,0.0,0.566946685314178,0.0,0.0,0.0,0.0,0.321428567171097,0.0,0.0173531658947468,0.0,0.0,0.0,0.0,-0.0043382914736867
-InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,0.0215435195714235,0.0,8.14224433898926,4.81918144226074,0.0,0.061837837100029,0.0,11.6013278961182,2.80294179916382,0.0,0.0136310057714581,1.0,15.7033853530884,2.00477194786072,248.0,0.0,0.0157150253653526,0.0,0.0,0.0,3.61460542678833,2.0,0.0,45.8561210632324,0.0,4.63201332092285,0.0,5.31923675537109,0.0,4.0,0.0,38.2360649108887,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.4798278808594,0.0,0.0,0.0,1.0,10.5217390060425,1.77920365333557,0.143186122179031,0.0,0.0,0.0,0.0,0.163336232304573,0.0,0.0,77.0,0.0,2.0,0.0,0.0,0.100000001490116,33.6058731079102,0.0,0.0,0.0,22.4561901092529,4.70675182342529,0.0,21.3243808746338,0.577350258827209,16.5851783752441,0.0,0.0,0.0,1.19935870170593,0.0,13.5008201599121,0.0,8.14331722259521,6.0,11.3291578292847,0.288675129413605,0.0,64.6222991943359,0.0,7.20896577835083,0.0,0.0,70.6750793457031,0.0,0.5,5.97035789489746,0.0,1697.0,0.0,87.6479873657227,0.0,0.0,9514.0,0.0,0.0,4017.39208984375,7.0,0.0,0.435395419597626,4692.3125,0.0,0.944466829299927,88.9937286376953,0.0,0.0,0.452560126781464,6596.71240234375,88.6613540649414,0.0,0.0,5582.10009765625,0.0,6982.77587890625,0.0,0.0,0.0,6748.62548828125,6.55458879470825,0.0,0.0,2.0,0.0714285746216774,0.0,0.0,0.0,0.0,4.0,6.60746908187866,0.0,0.0,0.0,2.71137595176697,0.0,0.0,0.0,0.0,0.0,25.0,0.0,3.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,27.3687438964844,131.75,0.0,0.0,17.335750579834,0.0,0.0,0.0,0.0,1.90860903263092,13.4452695846558,0.0,0.0,0.0646305605769157,0.0,9.70031642913818,6.0,0.628030180931091,0.0,4.0,0.312407404184341,6.79766273498535,-0.370806515216827
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0294289961457253,0.0,8.44734001159668,3.19973516464233,0.0,0.0176456142216921,0.0,12.9377546310425,2.0173921585083,0.0,-0.154966369271278,0.0,18.2748794555664,1.28699827194214,196.0,9.74168682098389,0.0932216495275497,0.0,0.0,0.0,3.00104403495789,3.0,0.0,25.0843715667725,0.0,3.75925707817078,0.0,4.55747365951538,0.0,1.0,0.0,28.0193901062012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.2849998474121,0.0,0.0,2.0,1.0,6.02770090103149,6.31417560577393,0.0907095670700073,0.0,0.0,0.0,0.0,0.17900425195694,0.0,0.0,64.0,0.0,3.0,0.0,0.0,0.0,25.7587833404541,0.0,0.0,0.0,16.175687789917,5.54823064804077,0.0,17.5305919647217,0.866025388240814,12.6238021850586,0.0,0.0,0.0,1.5820347070694,0.0,10.6920518875122,0.0,12.8613319396973,4.0,8.8174295425415,0.380039840936661,0.0,61.8479270935059,0.0,6.61624526977539,0.0,0.0,67.0414047241211,0.0,0.5,5.2650580406189,0.0,832.0,0.0,81.6390533447266,0.0,0.0,3654.0,0.0,0.0,3114.677734375,5.0,0.0,0.252291202545166,3744.04931640625,0.0,0.893566191196442,87.10205078125,0.0,0.0,0.527537286281586,5650.06298828125,89.3111724853516,0.0,0.0,1514.15002441406,0.0,5992.27685546875,0.0,0.0,0.0,5504.16259765625,6.12928295135498,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,3.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,18.5214252471924,229.710006713867,0.0,0.0,11.7927474975586,0.0,1.0,0.0,1.0,1.75937747955322,9.60219478607178,0.0,0.0,0.0969458445906639,0.0,6.50221824645996,0.0,0.804372847080231,1.0,0.0,0.364925593137741,4.51679658889771,-0.334137707948685
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0125062549486756,0.0,2.18041300773621,1.55598962306976,0.0,0.344842195510864,0.0,3.33692455291748,0.758107721805573,0.0,-0.114247798919678,1.0,4.0737771987915,0.390322476625443,64.0,6.77558326721191,-0.287226319313049,0.0,1.0,2.0,0.898287653923035,0.0,0.0,0.0,0.0,1.35477447509766,0.0,1.61784827709198,0.0,0.0,1.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,,5.77777767181396,0.0,0.0,0.0,1.0,3.27272725105286,0.0,0.0433229357004166,0.5,0.0,0.0,0.0,0.0699819251894951,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,10.4413108825684,0.0,,0.0,6.72649192810059,0.946923434734344,0.0,5.48896408081055,0.144337564706802,4.27465677261353,0.0,0.0,0.0,0.27629292011261,0.0,3.22316241264343,,0.0,0.0,2.53118348121643,0.0721687823534012,0.0,37.3448333740234,0.0,1.22888016700745,0.0,0.0,27.6194343566895,0.0,0.5,0.650524497032166,0.0,162.0,0.0,32.3978004455566,0.0,0.0,307.0,0.0,0.0,641.551086425781,0.0,0.0,0.0721687823534012,689.76708984375,,0.716443955898285,31.7766342163086,0.0,0.0,0.174230858683586,855.246337890625,33.3348693847656,0.0,0.0,659.070007324219,0.0,868.334594726562,0.0,0.0,0.0,701.925476074219,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.65240097045898,51.3800010681152,0.0,0.0,6.06197643280029,0.0,0.0,,1.0,0.378565520048141,4.24890756607056,0.0,0.5,0.0250125098973513,0.0,2.88193941116333,6.0,0.477108985185623,0.0,7.0,0.0862803980708122,2.16484761238098,-0.397071927785873
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0,0.0,1.32770919799805,0.725934505462646,0.0,0.0804841443896294,0.0,2.12406396865845,0.385899424552917,0.0,0.0111519182100892,0.0,2.34669089317322,0.20709490776062,60.0,5.57554531097412,-0.0127060227096081,0.0,2.0,0.0,0.457979053258896,0.0,0.0,8.83114051818848,0.0,0.592117011547089,0.0,0.54393869638443,0.0,1.0,0.0,8.59171581268311,0.0,0.0,0.0,0.0,0.0,0.0,,3.80622839927673,0.0,0.0294627826660872,0.0,0.75,1.85950410366058,0.0,0.0580769516527653,0.0,0.0,0.0,0.0,0.0647992268204689,0.0,0.0,14.0,0.0,0.0,1.0,0.0,0.0,8.38890552520752,0.0,,0.0,5.89817810058594,0.537457466125488,0.0,4.91881608963013,0.0,4.09520864486694,0.0,0.0,0.0,0.0833333358168602,0.0,3.47019290924072,,1.65096366405487,1.0,2.41545534133911,0.0,0.0,13.5489377975464,0.0,1.60457706451416,0.0,0.0,14.3283681869507,0.0,0.428571432828903,1.09054040908813,0.0,140.0,0.0,19.1028366088867,0.0,0.0,197.0,0.117851130664349,0.0,621.01220703125,3.0,0.0,0.234708055853844,700.18017578125,,0.78868567943573,15.3283681869507,0.0,0.5,0.310301214456558,916.058227539062,10.9962759017944,0.0,0.0,397.019989013672,0.0,743.60791015625,0.0,0.0,0.0,491.456451416016,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.86186528205872,0.0,0.0,0.0,0.669432938098907,0.0,0.0,0.0,,0.0,6.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,6.74721813201904,18.4599990844727,0.0,0.0,3.8936824798584,0.0,0.0,,0.0,0.235702261328697,2.68041300773621,1.0,0.0,0.0,0.0,1.81702029705048,0.0,0.304060280323029,0.0,2.0,0.0138888889923692,1.23458707332611,-0.235097572207451
-InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,0.0,1.0,2.96685934066772,0.817192554473877,0.0,-0.0802818983793259,0.0,3.86401534080505,0.423421412706375,1.0,0.308429807424545,2.0,4.1025915145874,0.205031365156174,94.0,5.69722318649292,-0.210724323987961,0.0,0.0,0.0,0.750211536884308,0.0,0.0,6.41287565231323,0.0,0.899851620197296,0.0,0.687176108360291,0.0,1.0,0.0,15.3900003433228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.13580226898193,0.0,0.0840206891298294,0.0,1.0,3.98615908622742,0.858374238014221,0.11298480629921,0.851924121379852,0.0,0.0,0.0,0.107274606823921,0.0,0.0,24.0,0.0,1.0,0.0,0.0,0.655185341835022,13.8280630111694,0.0,0.0,0.0,9.1133918762207,1.22990751266479,0.0,8.00582599639893,0.0,6.52515745162964,0.0,0.0,0.0,0.359116762876511,0.0,4.95518445968628,0.0,0.825481832027435,0.0,3.26609754562378,0.0,0.0,24.3122978210449,0.0,2.21333169937134,0.0,0.0,23.9585838317871,0.0,0.5,1.2958699464798,0.0,362.0,0.0,33.1168899536133,0.0,0.0,807.0,0.214076176285744,0.0,876.030517578125,2.0,0.0,0.383682519197464,1002.52374267578,0.0,0.884209811687469,30.2268962860107,0.0,0.0,0.523541152477264,1336.04174804688,24.373498916626,0.0,0.0,682.090026855469,0.0,1088.45776367188,0.0,0.0,0.0,898.155883789062,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,9.92953872680664,115.099998474121,0.0,0.0,5.57080984115601,0.0,0.0,0.0,0.0,0.381352722644806,3.79405236244202,2.0,1.21644043922424,0.0,0.0,2.55986714363098,4.0,0.587405264377594,1.0,4.0,0.0421064645051956,1.64156377315521,-0.312102168798447
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,1.13807117938995,0.330187529325485,0.0,0.00125011580530554,0.0,1.04044008255005,0.087630569934845,0.0,-0.00265463534742594,0.0,1.13807117938995,0.0160375069826841,36.0,3.96540641784668,5.97015277890023e-05,0.0,0.0,0.0,0.429558366537094,0.0,0.0,4.29827976226807,0.0,0.323895931243896,0.0,0.286372244358063,0.0,0.0,0.0,6.125,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.0,0.0,0.333333343267441,1.48760330677032,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0438152849674225,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,0.0,3.80453038215637,0.471404522657394,0.0,3.23902487754822,0.0,2.54033637046814,0.0,0.0,0.0,0.16666667163372,0.0,1.50166130065918,0.0,1.0,1.0,1.02437734603882,0.0,0.0,8.35998821258545,0.0,0.333333343267441,0.0,0.0,8.16618537902832,0.0,0.25,0.0833333358168602,0.0,54.0,0.0,10.3323707580566,0.0,0.0,60.0,0.0,0.0,388.408355712891,2.0,0.0,0.0833333358168602,412.381530761719,0.0,0.513675391674042,8.49855613708496,0.0,0.0,0.16666667163372,494.454864501953,2.16618514060974,0.0,0.0,233.009994506836,0.0,354.897430419922,0.0,0.0,0.0,78.6523818969727,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3731781244278,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.88675117492676,26.0200004577637,0.0,0.0,2.61602544784546,0.0,0.0,0.0,0.0,0.227670907974243,1.85658800601959,0.0,0.0,0.0,0.0,1.18846142292023,1.0,0.0158196594566107,0.0,0.0,0.0481125228106976,0.586787641048431,-0.00656501203775406
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,0.0,0.837103664875031,0.251166790723801,0.0,-0.00952873099595308,,1.10144436359406,0.0438742600381374,0.0,-0.0157069284468889,1.0,0.819035589694977,0.0,36.0,1.88988161087036,-0.0360031388700008,,0.0,0.0,0.318292647600174,0.0,0.0,2.38110160827637,0.0,0.349026501178741,0.0,0.14570227265358,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,,2.51999998092651,0.0,0.0912870913743973,0.0,0.666666686534882,1.48760330677032,0.200000002980232,0.0816496610641479,0.0,0.0,0.0,,0.0349240861833096,0.0,,6.0,0.0,1.0,0.0,,0.0,5.98312759399414,0.0,,,3.82569861412048,0.492799282073975,0.0,3.19249796867371,0.0,2.38076686859131,0.0,,,0.0,,1.69574868679047,,0.0,0.0,0.922589004039764,0.0,0.0,10.2689142227173,0.0,0.284517794847488,0.0,,9.57791614532471,,0.400000005960464,0.0,0.0,59.0,0.0,11.8823909759521,0.0,0.0,63.0,0.117851130664349,,277.965454101562,0.0,0.0,0.201184466481209,303.031890869141,,0.615347325801849,7.88211250305176,0.0,0.0,0.16666667163372,369.900695800781,4.21764993667603,0.0,,200.039993286133,0.0,167.328231811523,0.0,0.0,0.0,64.0921096801758,4.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,1.0,4.44855976104736,52.9000015258789,,0.0,2.58972525596619,0.0,0.0,,0.0,0.229099437594414,1.93677878379822,0.0,1.0,0.0,0.0,1.2574051618576,2.0,0.146878257393837,1.0,3.0,0.0,0.798048555850983,-0.0410769283771515
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,0.0,1.13087046146393,0.347269415855408,0.0,-0.132113918662071,,1.47633266448975,0.158626452088356,0.0,0.0700886100530624,1.0,1.65812766551971,0.0341111533343792,48.0,1.19055080413818,-0.015278541482985,,0.0,0.0,0.353414595127106,0.0,0.0,3.18138217926025,0.0,0.417387902736664,0.0,0.322527289390564,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.50887584686279,0.0,0.0,0.0,0.75,6.25,1.16253924369812,0.0,0.0,0.0,0.0,,0.0,0.0,,12.0,0.0,3.0,0.0,,0.0,9.56047821044922,0.0,,,5.59575414657593,0.901047587394714,0.0,4.65294504165649,0.0,2.81471371650696,0.0,,,0.0,,1.83192729949951,,0.25,0.0,1.21026992797852,0.0,0.0,15.8178520202637,0.0,0.514425337314606,0.0,,13.2421007156372,,0.428571432828903,0.136082768440247,0.0,118.0,0.0,15.8786668777466,0.0,0.0,221.0,0.0,,437.944854736328,0.0,0.0,0.0,453.145538330078,,0.912031352519989,15.5424184799194,0.0,0.0,0.0,510.425018310547,15.3211364746094,0.0,,493.059997558594,0.0,444.114227294922,0.0,0.0,0.0,394.878326416016,4.58496236801147,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.825481832027435,0.0,0.0,0.0,0.894427180290222,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,2.0,6.92033720016479,93.3600006103516,,0.0,3.64975047111511,0.0,0.0,,0.0,0.41167363524437,2.63866662979126,0.0,1.0,0.0,0.0,1.22269034385681,4.0,0.335940986871719,1.0,3.0,0.0,0.74720823764801,-0.0735858529806137
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.0,0.0,2.3773558139801,1.6376713514328,0.0,0.0131463687866926,0.0,4.29504156112671,0.970469951629639,0.0,0.00584734976291656,0.0,5.76007175445557,0.622137665748596,92.0,9.72837352752686,-0.018114160746336,0.0,0.0,0.0,1.02373147010803,0.0,0.0,17.9952964782715,0.0,1.57566940784454,0.0,1.79495334625244,0.0,0.0,0.0,12.055401802063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.93827152252197,0.0,0.0441941730678082,0.0,0.800000011920929,2.419753074646,0.0,0.153896108269691,0.0,0.0,0.0,0.0,0.218667790293694,0.0,0.0,25.0,0.0,1.0,0.0,0.0,0.0,11.8280630111694,0.0,0.0,0.0,8.23718357086182,1.21787130832672,0.0,7.67665481567383,0.0,6.07788133621216,0.0,0.0,0.0,0.191638320684433,0.0,5.5815896987915,0.0,5.9316611289978,4.0,4.52099752426147,0.0,0.0,18.1344566345215,0.0,3.18392443656921,0.0,0.0,19.6644630432129,0.0,0.444444447755814,2.46687150001526,0.0,261.0,0.0,28.3841133117676,0.0,0.0,513.0,0.0785674229264259,0.0,1155.05725097656,5.0,0.0,0.37359693646431,1376.18273925781,0.0,0.877605974674225,25.6644630432129,0.0,0.0,0.628175258636475,1981.28759765625,21.9965553283691,0.0,0.0,752.02001953125,0.0,1804.4970703125,0.0,0.0,0.0,1383.19506835938,5.08746290206909,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.26940941810608,0.0,0.0,0.0,1.4816472530365,0.0,0.0,0.0,0.0,0.0,8.0,0.0,1.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,9.64298629760742,32.5900001525879,0.0,0.0,5.69331121444702,0.0,0.0,0.0,0.0,0.522997319698334,4.33439064025879,1.0,0.0,0.0,0.0,3.06816649436951,1.0,0.134301453828812,1.0,1.0,0.0797588974237442,2.38791012763977,-0.0770390778779984
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,0.0,2.37849545478821,1.26641654968262,0.0,0.20719438791275,0.0,3.67015910148621,0.595686554908752,0.0,-0.0427294597029686,0.0,5.07293701171875,0.328884333372116,108.0,16.0009994506836,-0.318189740180969,0.0,2.0,0.0,0.689586639404297,0.0,0.0,16.7202339172363,0.0,0.850783288478851,0.0,0.878518044948578,0.0,0.0,0.0,19.3263893127441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7799997329712,0.0,0.0,0.0,1.0,6.42804956436157,0.200000002980232,0.0598527938127518,1.26491105556488,0.0,0.0,0.0,0.050458237528801,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,16.4933528900146,0.0,0.0,0.0,11.2195453643799,0.947694182395935,0.0,9.14390182495117,0.0,7.35468292236328,0.0,0.0,0.0,0.248005643486977,0.0,5.72011423110962,0.0,4.32963848114014,3.0,4.47736597061157,0.0,0.0,26.0978755950928,0.0,2.55774283409119,0.0,0.0,25.9925518035889,0.0,0.5,1.6691118478775,0.0,492.0,0.0,33.5414886474609,0.0,0.0,1340.0,0.0,0.0,1245.00085449219,3.0,0.0,0.185395404696465,1384.1923828125,0.0,0.907110452651978,35.317195892334,0.0,0.200000002980232,0.168393835425377,1746.57409667969,34.645565032959,0.0,0.0,1430.0400390625,0.0,1744.67468261719,0.0,0.0,0.0,1535.60217285156,5.52356195449829,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.88038718700409,0.0,0.0,0.0,0.70085734128952,0.0,0.0,0.0,0.0,0.0,9.0,0.0,2.0,9.0,0.0,2.0,0.0,0.0,0.0,0.0,13.1575727462769,52.5999984741211,0.0,0.0,7.69254112243652,0.0,0.0,0.0,0.0,0.34552201628685,5.09678745269775,2.0,0.0,0.0,0.0,3.31069374084473,3.0,0.550307333469391,0.0,4.0,0.0448895953595638,2.02693772315979,-0.373200178146362
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,,0.492799282073975,0.407100260257721,,-0.000278649618849158,,0.594861328601837,0.123928338289261,,-4.63812102680095e-05,,0.492799282073975,0.0453609228134155,34.0,7.73231601715088,-2.44767352342024e-06,,,,0.253933906555176,,0.0,3.96540641784668,,0.253933906555176,0.0,0.169289261102676,0.0,0.0,,6.125,0.0,,,0.0,,0.0,,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0320750139653683,0.0,,,,0.0226804614067078,,,7.0,,,0.0,,0.0,5.81999111175537,0.0,,,3.9318516254425,0.20412415266037,,2.91228413581848,0.0,2.30209517478943,0.0,,,0.0,,1.59538793563843,,0.0,1.0,1.10517168045044,0.0,0.0,8.0,0.0,0.348461717367172,0.0,,8.0,,0.400000005960464,0.144337564706802,0.0,60.0,0.0,9.0,0.0,0.0,64.0,0.0,,380.579162597656,1.0,0.0,0.102062076330185,395.764465332031,,0.843566119670868,7.0,0.0,0.0,0.0721687823534012,444.308013916016,3.0,0.0,,268.0,,321.839263916016,0.0,,,118.681030273438,4.0,,,1.0,0.0,,,,,,2.00414514541626,,0.0,0.0,0.5,,0.0,0.0,,,5.0,0.0,0.0,5.0,,1.0,,,,0.0,5.09385824203491,0.0,,,2.97134375572205,0.0,0.0,,,0.117851130664349,1.83915197849274,0.0,0.0,0.0,,1.25107300281525,1.0,0.00121357454918325,,1.0,0.0,0.713712811470032,-0.000279268540907651
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,0.0,1.06903564929962,0.349479258060455,0.0,-0.0142494114115834,0.0,1.40829122066498,0.0993278697133064,0.0,-0.00345851643942297,0.0,1.30473780632019,0.0225656107068062,40.0,3.96540641784668,-0.00454095983877778,0.0,0.0,0.0,0.396654009819031,0.0,0.0,4.29827976226807,0.0,0.36655655503273,0.0,0.294865041971207,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.23966932296753,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0402003787457943,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,6.69023466110229,0.0,0.0,0.0,4.3425350189209,0.402368932962418,0.0,3.43006896972656,0.0,2.81349611282349,0.0,0.0,0.0,0.117851130664349,0.0,1.99955224990845,0.0,1.0,1.0,1.20977282524109,0.0,0.0,10.1344566345215,0.0,0.469913214445114,0.0,0.0,9.719651222229,0.0,0.400000005960464,0.176776692271233,0.0,67.0,0.0,11.6644620895386,0.0,0.0,86.0,0.0,0.0,386.559661865234,2.0,0.0,0.0833333358168602,416.833618164062,0.0,0.563538908958435,11.1627397537231,0.0,0.0,0.142258897423744,503.310974121094,6.16246128082275,0.0,0.0,184.020004272461,0.0,391.916656494141,0.0,0.0,0.0,142.609664916992,4.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.3731781244278,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.16486310958862,29.4300003051758,0.0,0.0,2.73353123664856,0.0,0.0,0.0,0.0,0.208887293934822,1.87777376174927,0.0,0.0,0.0,0.0,1.21380233764648,1.0,0.0377203896641731,1.0,0.0,0.0372678004205227,0.665845394134521,0.0033563687466085
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.333333343267441,0.0,0.0,14.0,0.0,2.0,0.0,0.0,10.0,0.0,0.0,119.528099060059,0.0,0.0,0.0,94.1822280883789,0.0,0.489666193723679,1.0,0.0,0.0,0.0,58.7082901000977,0.0,0.0,0.0,69.0,0.0,24.290111541748,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.82842707633972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.56891417503357,0.0,0.0,0.0,1.14982986450195,0.0,0.0,0.0,0.0,0.0,0.471404522657394,2.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.189127415418625,0.0,6.49194860458374,5.46986627578735,0.0,0.0211812630295753,0.0,11.8096294403076,3.94029355049133,0.0,-0.00518210418522358,0.0,16.9324474334717,3.02327656745911,144.0,12.3649597167969,-0.00952187739312649,0.0,1.0,0.0,4.65889692306519,0.0,0.0,22.7578048706055,0.0,8.05725002288818,6.78693008422852,11.0749111175537,0.0,1.0,0.0,18.3673477172852,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.55785131454468,0.0,0.0721687823534012,0.0,1.0,2.74934911727905,0.0833333358168602,0.368305385112762,0.447213590145111,0.0,0.0,0.0,0.773914039134979,0.0,0.0,51.0,0.0,0.0,0.0,0.0,0.0,17.8196258544922,1.0,0.0,0.0,11.8996143341064,2.56876659393311,0.0,11.5803823471069,0.190450415015221,10.2274761199951,0.0,0.0,0.0,1.04595506191254,0.0,9.15804767608643,0.0,6.9050555229187,1.0,7.57977485656738,0.344375193119049,4.10267496109009,27.3234062194824,5.0,5.46999931335449,0.0,0.0,29.3283672332764,0.0,0.5,4.35731554031372,0.0,489.0,0.0,47.0991134643555,0.0,2.0,1358.0,0.0721687823534012,0.0,2135.21484375,0.0,0.0,0.438638031482697,2669.4462890625,0.0,0.810067713260651,53.6567344665527,0.0,0.0,1.03485023975372,4226.59521484375,49.3246421813965,0.0,0.0,2536.03002929688,0.0,4607.99462890625,1.0,0.0,0.0,3850.37182617188,5.64385604858398,0.0,0.0,2.0,0.646330416202545,0.0,0.0,0.0,0.0,2.0,6.04276371002197,0.0,0.0,0.0,4.04875373840332,0.0,2.62074136734009,1.0,0.0,0.0,2.0,1.0,3.0,0.0,0.0,8.0,0.0,0.0,0.0,4.0,15.3457002639771,43.3699989318848,0.0,0.0,9.80707931518555,1.0,0.0,0.0,0.0,1.70344305038452,8.86342430114746,1.0,0.0,0.138146460056305,0.0,7.97078561782837,2.0,0.396180242300034,0.0,8.0,0.741975128650665,6.85861444473267,-0.198549151420593
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,0.0,1.62954914569855,0.918176889419556,0.0,-0.013026176020503,0.0,1.96420383453369,0.361859768629074,0.0,-0.0063239554874599,0.0,2.76322031021118,0.180626302957535,74.0,8.69190216064453,-0.0619644075632095,0.0,1.0,1.0,0.554505228996277,0.0,0.0,12.3619976043701,0.0,0.540796756744385,0.0,0.602014720439911,0.0,0.0,0.0,11.484375,0.0,0.0,1.0,0.0,0.0,0.0,,5.36507940292358,0.0,0.0,0.0,1.0,3.5,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0702150091528893,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,10.6733617782593,0.0,,0.0,7.23718357086182,0.985598564147949,0.0,6.48749780654907,0.0,4.93752384185791,0.0,0.0,0.0,0.0,0.0,3.60103964805603,,1.53261888027191,0.0,3.21497464179993,0.0,0.0,23.8472099304199,0.0,1.65425360202789,0.0,0.0,18.7821063995361,0.0,0.5,1.06531405448914,0.0,240.0,0.0,26.5642127990723,0.0,0.0,404.0,0.0,0.0,867.363525390625,4.0,0.0,0.16666667163372,963.750732421875,,0.855598151683807,23.5642127990723,0.0,0.0,0.284517794847488,1225.615234375,14.7821063995361,0.0,0.0,466.029998779297,0.0,1046.67150878906,0.0,0.0,0.0,718.500915527344,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,12.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,8.73829460144043,35.25,0.0,0.0,4.9066047668457,0.0,0.0,,0.0,0.421290040016174,3.56145358085632,0.0,0.0,0.0,0.0,2.18141603469849,0.0,0.158145248889923,0.0,0.0,0.0,1.30057799816132,-0.0615888610482216
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0200404189527035,0.0,2.5980761051178,0.0,0.0,-0.168829381465912,0.0,0.577350258827209,0.0,0.0,0.126409858465195,0.0,0.0,0.0,30.0,0.0,0.0,0.0,0.0,2.0,0.70141464471817,0.0,0.0,0.0,0.0,0.0353479757905006,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.85185182094574,0.0,0.0,0.0,0.5,2.66666674613953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,6.07735013961792,0.0,0.0,0.0,2.94337558746338,1.65470051765442,0.0,3.52072596549988,0.288675129413605,1.73205077648163,0.0,0.0,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,1.0,26.9316387176514,0.0,0.0,0.0,0.0,11.6488304138184,0.0,0.333333343267441,0.0,0.0,29.0,0.0,26.8677158355713,0.0,1.0,42.0,0.0,0.0,186.186630249023,0.0,0.0,0.0,184.513885498047,0.0,0.61373907327652,28.0140857696533,0.0,0.0,0.0,207.008987426758,0.0,0.0,0.0,7.05000019073486,0.0,114.595428466797,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.47903060913086,0.0,0.0,0.0,2.16492915153503,0.0,0.0,0.0,0.0,0.521869122982025,1.93857371807098,0.0,0.0,0.0155869917944074,0.0,0.742307484149933,2.0,0.40569195151329,0.0,0.0,0.159065887331963,0.0,-0.160426452755928
-InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.00275541702285409,0.0,4.35027503967285,1.70747196674347,0.0,-0.214725509285927,0.0,5.26935577392578,1.0067013502121,0.0,0.215412691235542,0.0,7.16660213470459,0.651005148887634,110.0,9.72837352752686,-0.0362984612584114,0.0,0.0,0.0,1.16830015182495,0.0,0.0,17.9952964782715,0.0,1.61710619926453,1.26940941810608,1.88057208061218,0.0,0.0,0.0,14.9173555374146,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.65289258956909,0.0,0.0441941730678082,0.0,1.0,3.12244892120361,0.0,0.153896108269691,0.0,0.0,0.0,0.0,0.219937637448311,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,14.3280630111694,0.0,0.0,0.0,9.44850826263428,2.37977266311646,0.0,9.54988098144531,0.288675129413605,7.43842792510986,0.0,0.0,0.0,0.80401074886322,0.0,5.76847648620605,0.0,5.9316611289978,4.0,4.91395950317383,0.20412415266037,1.4816472530365,25.640588760376,0.0,3.40921974182129,0.0,0.0,24.409818649292,0.0,0.5,2.65972423553467,0.0,342.0,0.0,40.6356010437012,0.0,1.0,828.0,0.0785674229264259,0.0,1184.48718261719,5.0,0.0,0.37359693646431,1427.49633789062,0.0,0.960477530956268,37.5196762084961,0.0,0.0,0.628175258636475,2080.86767578125,26.7419090270996,0.0,0.0,644.049987792969,0.0,1924.634765625,0.0,0.0,0.0,1465.00964355469,5.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,1.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,10.2906999588013,29.1000003814697,0.0,0.0,6.0435619354248,0.0,0.0,0.0,1.0,0.616966426372528,4.65773344039917,1.0,0.0,0.0134987309575081,0.0,3.30901336669922,1.0,0.499009341001511,0.0,1.0,0.101629339158535,2.42484259605408,-0.211519926786423
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,1.0,0.0,0.0,0.0,-0.0424556247889996,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.90892601013184,0.0,0.0,0.0,0.0,4.27311706542969,0.0,0.5,0.0,0.0,9.0,0.0,4.43865299224854,0.0,0.0,9.0,0.0,0.0,39.6477241516113,0.0,0.0,0.0,31.6298027038574,0.0,0.495076507329941,0.0,0.0,0.0,0.0,25.3519535064697,0.0,0.0,0.0,24.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.26371026039124,34.1399993896484,0.0,0.0,0.8123619556427,0.0,0.0,0.0,0.0,0.0745356008410454,0.439683973789215,0.0,0.0,0.0,0.0,0.0,0.0,0.087612047791481,0.0,0.0,0.0,0.0,-0.00135040213353932
-InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,0.0,0.0,5.77586221694946,2.63664174079895,0.0,0.0223001558333635,0.0,11.3392820358276,1.73660910129547,0.0,-0.32501631975174,0.0,17.2503566741943,1.16478872299194,162.0,1.32454168796539,0.461525768041611,0.0,6.0,0.0,1.93993198871613,0.0,0.0,14.1603002548218,0.0,2.96090459823608,0.0,3.64025974273682,0.0,2.0,0.0,19.93359375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.60183238983154,0.0,0.0793816149234772,0.0,1.0,2.92590022087097,0.25,0.160224080085754,2.1991720199585,0.0,0.0,0.0,0.251238137483597,0.0,0.0,57.0,0.0,1.0,0.0,0.0,0.0,19.5766220092773,0.0,0.0,0.0,13.5832490921021,1.97248339653015,0.0,12.3626461029053,0.0,11.7608594894409,0.0,0.0,0.0,0.691060602664948,0.0,11.1883230209351,0.0,27.5482120513916,3.0,9.12932586669922,0.0,0.0,34.1957511901855,1.0,7.41669988632202,0.0,0.0,36.6492881774902,0.0,0.5,5.96488189697266,0.0,504.0,0.0,56.0842170715332,0.0,0.0,1722.0,0.196418553590775,0.0,1965.36279296875,10.0,0.0,0.499485075473785,2475.98120117188,0.0,0.636690080165863,67.1833267211914,0.0,2.99549388885498,1.02427113056183,3886.94018554688,73.2762451171875,0.0,0.0,1548.07995605469,0.0,4304.654296875,0.0,0.0,0.0,4083.47192382812,5.80735492706299,0.0,0.0,3.0,0.391486763954163,0.0,0.0,0.0,0.0,1.0,1.82378327846527,0.0,0.0,0.0,7.74337148666382,0.0,0.0,0.0,0.0,0.0,11.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,15.2690534591675,92.6800003051758,0.0,0.0,8.52770328521729,0.0,0.0,0.0,0.0,0.794399976730347,6.43791484832764,1.0,0.0,0.0,0.0,5.09723567962646,1.0,1.06453263759613,0.0,0.0,0.176180154085159,3.85636234283447,-0.493002206087112
-InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,0.0,0.0,1.42949759960175,1.35407280921936,1.0,0.0402817465364933,0.0,2.47093868255615,0.594136595726013,0.0,-0.0514110624790192,1.0,3.28537702560425,0.330793380737305,68.0,9.53586959838867,0.0421902388334274,,0.0,0.0,0.674624979496002,0.0,0.0,7.35996675491333,0.0,0.988320231437683,0.0,1.13762044906616,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,,5.18559551239014,0.0,0.0,0.0,0.75,2.53439998626709,0.0,0.0893949195742607,0.0,0.0,0.0,,0.0754867568612099,0.0,,19.0,0.0,0.0,0.0,,0.0,9.80311870574951,0.0,,0.0,6.91501474380493,0.469416111707687,0.0,5.51472949981689,0.0,4.74757766723633,0.0,,,0.136082768440247,,3.92613959312439,,1.0,1.0,3.11477899551392,0.0,0.0,15.8544330596924,0.0,1.60593521595001,0.0,0.0,16.5781955718994,,0.428571432828903,1.0577198266983,0.0,164.0,0.0,20.7167625427246,0.0,0.0,295.0,0.0,,782.471862792969,1.0,0.0,0.185395404696465,892.125549316406,,0.764125883579254,20.9936656951904,0.0,0.0,0.165963649749756,1160.50720214844,18.1871910095215,0.0,0.0,602.039978027344,0.0,1093.00439453125,0.0,0.0,0.0,802.393676757812,4.80735492706299,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,2.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,7.9650673866272,45.560001373291,,0.0,4.91433906555176,0.0,0.200000002980232,,0.0,0.26916179060936,3.54266023635864,2.0,1.0,0.0,0.0,2.64860916137695,1.0,0.137881591916084,1.0,4.0,0.0592965446412563,1.9258975982666,-0.0746477469801903
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,1.0,2.12630128860474,0.394091933965683,0.0,-0.0252186134457588,0.0,2.02068448066711,0.142356008291245,0.0,-0.0120617337524891,0.0,2.72215032577515,0.0305836480110884,52.0,1.65096366405487,-0.0661006271839142,0.0,0.0,0.0,0.424495458602905,0.0,0.0,5.85380077362061,0.0,0.356338948011398,0.0,0.353600591421127,0.0,0.0,0.0,9.09090900421143,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.59999990463257,0.0,0.0,0.0,1.0,2.21453285217285,0.814325273036957,0.0240562614053488,0.0,0.0,0.0,0.0,0.0354054644703865,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,8.43072128295898,0.0,0.0,0.0,5.10906076431274,0.971404492855072,0.0,4.7717170715332,0.0,3.58154726028442,0.0,0.0,0.0,0.333333343267441,0.0,2.19468545913696,0.0,1.65096366405487,0.0,1.74405467510223,0.0,0.0,14.0433835983276,0.0,0.978095650672913,0.0,0.0,12.7713947296143,0.0,0.5,0.336287319660187,0.0,99.0,0.0,17.767578125,0.0,0.0,152.0,0.0,0.0,443.027709960938,3.0,0.0,0.0680413842201233,492.999603271484,0.0,0.577421963214874,17.2107582092285,0.0,0.0,0.175366476178169,634.695434570312,10.5462961196899,0.200000002980232,0.0,179.050003051758,0.0,532.935180664062,0.0,0.0,0.0,254.359100341797,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.52032470703125,80.3899993896484,0.0,0.0,2.83907103538513,0.0,0.0,0.0,0.0,0.259686440229416,2.00022840499878,0.0,0.0,0.0,0.0,1.22483849525452,0.0,0.1363325715065,0.0,0.0,0.0339391753077507,0.645625233650208,-0.00785464141517878
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.0120431939139962,0.0,4.73117160797119,1.82762670516968,1.0,0.112113937735558,0.0,6.77989387512207,0.970848202705383,0.0,-0.258172333240509,0.0,8.36542320251465,0.53082811832428,144.0,10.931378364563,0.0262050144374371,0.0,0.0,0.0,1.46677803993225,1.0,0.0,16.0254917144775,0.0,1.64263105392456,0.0,1.66931140422821,0.0,3.0,0.0,22.6800003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3469390869141,0.0,0.0,0.0,1.0,6.49750089645386,1.48550200462341,0.0766792371869087,0.0,0.0,0.0,0.0,0.0830052196979523,0.0,0.0,42.0,0.0,1.0,0.0,0.0,0.0,20.1480541229248,0.0,0.0,0.0,13.3481740951538,2.51230525970459,0.0,12.5559740066528,0.20412415266037,9.69756984710693,0.0,0.0,0.0,0.580769538879395,0.0,7.64509916305542,0.0,4.64250040054321,1.0,5.90492820739746,0.102062076330185,0.0,39.4400520324707,0.0,3.71394181251526,0.0,0.0,41.0832366943359,0.0,0.5,2.47297692298889,0.0,742.0,0.0,53.6796188354492,0.0,0.0,2428.0,0.0,0.0,1955.6884765625,3.0,0.0,0.253436774015427,2250.42944335938,0.0,0.651632845401764,55.6004219055176,0.0,0.0,0.32819864153862,3080.43408203125,50.1462745666504,0.0,0.0,1180.09997558594,0.0,2992.37060546875,0.0,0.0,0.0,2529.98168945312,5.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,4.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,14.6925964355469,,0.0,0.0,8.73405265808105,0.0,1.40566754341125,0.0,2.0,0.865191280841827,6.49956655502319,3.0,0.0,0.0361295826733112,0.0,4.34638118743896,0.0,0.638088941574097,1.0,0.0,0.113272249698639,2.77875185012817,-0.274603754281998
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,0.0,0.721687853336334,0.413724303245544,0.0,-0.00125383329577744,0.0,0.760310351848602,0.127752721309662,0.0,-0.0525638051331043,1.0,0.953232765197754,0.0571946054697037,48.0,6.08364343643188,0.0175156276673079,0.0,0.0,0.0,0.208842352032661,0.0,0.0,3.04182171821594,0.0,0.172654092311859,0.0,0.178267031908035,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.79289960861206,0.0,0.0,0.0,0.75,3.78698229789734,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0143443830311298,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,8.10444831848145,0.0,0.0,0.0,5.2876935005188,0.61237245798111,0.0,4.47523307800293,0.0,2.87701010704041,0.0,0.0,0.0,0.0,0.0,2.04485034942627,0.0,0.0,0.0,1.65869188308716,0.0,0.0,12.079963684082,0.0,0.739859580993652,0.0,0.0,12.2185316085815,0.0,0.428571432828903,0.421097666025162,0.0,120.0,0.0,14.1909141540527,0.0,0.0,174.0,0.0,0.0,495.442016601562,1.0,0.0,0.102062076330185,518.685913085938,0.0,0.754510998725891,11.1632966995239,0.0,0.0,0.0721687823534012,597.084777832031,7.83092641830444,0.0,0.0,374.029998779297,0.0,465.837310791016,0.0,0.0,0.0,317.494873046875,4.45943164825439,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,1.73832869529724,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,6.72839212417603,27.9599990844727,0.0,0.0,3.42871761322021,0.0,1.0,0.0,0.0,0.274535596370697,2.37220549583435,0.0,1.41421353816986,0.0,0.0,1.09527039527893,0.0,0.0909542217850685,2.0,0.0,0.0,0.635743260383606,-0.0194039475172758
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,0.0,4.74640226364136,1.62139940261841,0.0,-0.251307457685471,0.0,7.5570855140686,0.926616668701172,0.0,-0.146527543663979,0.0,11.1309700012207,0.529114484786987,120.0,2.60102272033691,0.230812728404999,0.0,1.0,0.0,1.31305491924286,0.0,0.0,15.9185342788696,0.0,1.70420050621033,0.0,2.05662989616394,0.0,0.0,0.0,16.84375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.48148155212402,0.0,0.0,0.0,1.0,3.16534781455994,2.4663667678833,0.0618999414145947,1.41714465618134,0.0,0.0,0.0,0.11434417963028,0.0,0.0,40.0,0.0,5.0,0.0,0.0,0.0,16.0161437988281,0.0,0.0,0.0,10.3799180984497,1.96120929718018,0.0,10.0367803573608,0.0,8.61163425445557,0.0,0.0,0.0,0.62265956401825,0.0,7.13195848464966,0.0,15.1241436004639,0.0,5.547278881073,0.0,0.0,27.4212837219238,2.0,4.11344289779663,0.0,0.0,26.6567363739014,0.0,0.5,2.80223941802979,0.0,368.0,0.0,41.3134727478027,0.0,0.0,986.0,0.0,0.0,1322.07177734375,7.0,0.0,0.168957859277725,1593.6826171875,0.0,,48.6331558227539,0.0,0.0,0.533011436462402,2329.41552734375,44.1858177185059,0.0,0.0,834.070007324219,0.0,2463.5390625,0.0,0.0,0.0,2039.6943359375,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,12.0,0.0,0.0,0.0,2.0,11.0940160751343,127.449996948242,0.0,0.0,6.34999465942383,0.0,0.0,0.0,0.0,0.687337934970856,4.93372344970703,0.0,0.0,0.0,0.0,3.44985365867615,0.0,0.730861186981201,0.0,0.0,0.115376368165016,2.38159418106079,-0.126953318715096
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,2.77818655967712,0.0,18.0511207580566,11.7746887207031,0.0,-0.149102911353111,0.0,39.6188278198242,8.83083152770996,0.0,-0.709297060966492,0.0,78.5701141357422,5.95126962661743,164.0,0.0,0.187556475400925,0.0,0.0,10.0,20.1084079742432,0.0,0.0,0.0,0.0,44.4492645263672,0.0,89.2619247436523,0.0,0.0,0.0,13.4399995803833,0.0,0.0,0.0,0.0,0.0,0.125,0.0,2.22222232818604,0.0,0.941946685314178,0.0,0.5,0.449999988079071,0.0,3.82886695861816,0.0,0.0,0.0,0.0,11.9094018936157,0.0,0.0,72.0,0.0,0.0,0.0,0.0,0.0,16.0773506164551,0.0,0.0,0.0,9.15470027923584,4.49102544784546,0.0,11.5013885498047,0.644337594509125,14.3867511749268,0.0,0.0,0.0,5.66212558746338,0.0,13.2141017913818,0.0,0.0,0.0,11.3249454498291,2.2745189666748,4.44149208068848,98.9020080566406,8.0,8.67335605621338,0.0,0.0,44.8494644165039,0.0,0.333333343267441,5.88321208953857,0.0,221.0,0.125,116.025581359863,0.0,9.0,604.0,0.894337594509125,0.0,3548.76123046875,0.0,0.0,3.57286286354065,5266.41943359375,0.0,0.516901016235352,273.047332763672,0.0,0.0,10.947527885437,10314.2861328125,258.300506591797,0.0,0.0,205.110000610352,0.0,10821.19921875,0.0,0.0,0.0,5272.8779296875,5.39231729507446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,21.1966533660889,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,16.7471828460693,17.0699996948242,0.0,0.0,9.37359142303467,0.0,0.0,0.0,0.0,4.87904167175293,12.0342350006104,0.0,0.0,0.72766101360321,0.0,15.3058862686157,0.0,0.650667309761047,0.0,0.0,6.60338497161865,13.9175109863281,0.113576859235764
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,1.0,3.67789196968079,1.60738503932953,0.0,-0.134345144033432,0.0,5.69190645217896,0.771543741226196,0.0,-0.0303812120109797,0.0,8.2508716583252,0.409838229417801,120.0,8.92957592010498,0.0746041536331177,0.0,0.0,0.0,1.13458657264709,0.0,0.0,17.8824920654297,0.0,1.42490601539612,0.0,1.6287670135498,0.0,2.0,0.0,17.8111991882324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.92000007629395,0.0,0.0,0.0,0.833333313465118,4.15879011154175,0.595275402069092,0.0726673752069473,0.0,0.0,0.0,0.0,0.118647456169128,0.0,0.0,37.0,0.0,0.0,0.0,0.0,0.0,16.3969764709473,0.0,0.0,0.0,11.0585508346558,1.59929239749908,0.0,10.0904054641724,0.0,8.27890110015869,0.0,0.0,0.0,0.423946142196655,0.0,6.83906745910645,0.0,6.72347736358643,3.0,5.78041744232178,0.0,0.0,26.4033718109131,0.0,3.55745267868042,0.0,0.0,27.2975673675537,0.0,0.454545468091965,2.48789691925049,0.0,432.0,0.0,38.4323196411133,0.0,0.0,1204.0,0.0,0.0,1460.64099121094,5.0,0.0,0.206930264830589,1714.18090820312,0.0,0.97254204750061,41.7340431213379,0.0,0.0,0.435882389545441,2375.431640625,37.8409767150879,0.0,0.0,938.059997558594,0.0,2406.98168945312,0.0,0.0,0.0,1914.26245117188,5.52356195449829,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,1.4901704788208,0.0,0.0,0.0,1.49918401241302,0.0,0.0,0.0,0.0,0.0,13.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,12.3153247833252,75.5999984741211,0.0,0.0,6.96616077423096,0.0,1.0,0.0,1.0,0.610982358455658,5.13476133346558,0.0,0.577350258827209,0.0,0.0,3.50165772438049,1.0,0.255127787590027,1.0,0.0,0.0827620327472687,2.35384774208069,-0.0238393116742373
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.0322748608887196,0.0,4.08338117599487,1.07921051979065,0.0,0.0174490232020617,0.0,3.41538190841675,0.459984123706818,0.0,0.010251346975565,0.0,3.67450094223022,0.250452399253845,86.0,4.92238664627075,0.000887386791873723,0.0,1.0,0.0,1.70910513401031,0.0,0.0,8.35253810882568,0.0,1.47411918640137,1.68811810016632,1.23479688167572,0.0,0.0,0.0,16.0555553436279,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.96320009231567,0.0,0.0,0.0,1.0,5.26748991012573,0.5,0.0240562614053488,0.333333343267441,0.0,0.0,0.0,0.0579334497451782,0.0,0.0,24.0,0.0,1.0,0.0,0.0,0.0,13.7591485977173,0.0,0.0,0.0,8.32620429992676,2.03019595146179,0.0,8.04465103149414,0.20412415266037,5.83364200592041,0.0,0.0,0.0,0.814774572849274,0.0,3.32828211784363,0.0,1.68811810016632,2.0,2.62179136276245,0.20412415266037,1.05076396465302,20.3234062194824,0.0,1.36887848377228,0.0,0.0,19.3283672332764,0.0,0.5,0.805052697658539,0.0,290.0,0.0,27.434928894043,0.0,1.0,705.0,0.0,0.0,985.068664550781,3.0,0.0,0.0680413842201233,1079.22595214844,0.0,0.975522100925446,27.3209190368652,0.0,0.0,0.184195280075073,1394.06860351562,17.6604595184326,0.0,0.0,1294.03002929688,0.0,1252.08801269531,0.0,0.0,0.0,877.153076171875,5.16992521286011,0.0,0.0,4.0,0.982593178749084,0.0,0.0,0.0,0.0,1.0,5.74553537368774,0.0,0.0,0.0,4.08059597015381,0.0,1.4622209072113,0.0,0.0,0.0,4.0,0.0,1.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,11.6170816421509,46.5299987792969,0.0,0.0,6.26211738586426,0.0,0.0,0.0,0.0,1.37268006801605,5.4100022315979,1.0,0.0,0.176776692271233,0.0,3.12628388404846,5.0,0.331906646490097,0.0,3.0,0.144213959574699,1.66597950458527,-0.169066414237022
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0,0.0,3.28457951545715,1.51151514053345,0.0,-0.00414506532251835,0.0,5.63991785049438,0.826553225517273,0.0,0.00671388627961278,0.0,9.08463096618652,0.472833603620529,94.0,6.63059282302856,-0.147704586386681,0.0,0.0,0.0,1.05785858631134,0.0,0.0,17.832727432251,0.0,1.49037802219391,0.0,1.90745329856873,0.0,0.0,0.0,12.055401802063,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.59183692932129,0.0,0.0,0.0,1.0,1.96000003814697,0.200000002980232,0.0674590393900871,0.0,0.0,0.0,0.0,0.114565081894398,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,11.9911994934082,0.0,0.0,0.0,8.18154048919678,1.21790635585785,0.0,7.57633304595947,0.0,6.79351997375488,0.0,0.0,0.0,0.425380796194077,0.0,5.83452558517456,0.0,10.4148330688477,4.0,5.05256223678589,0.0,0.0,18.9089260101318,0.0,3.33814358711243,0.0,0.0,19.8303699493408,0.0,0.5,2.21820974349976,0.0,224.0,0.0,29.660737991333,0.0,0.0,452.0,0.0,0.0,1161.82775878906,5.0,0.0,0.188411757349968,1406.08703613281,0.0,0.814218044281006,33.9891052246094,0.0,0.0,0.421664476394653,2061.103515625,29.6532897949219,0.0,0.0,512.030029296875,0.0,2140.14892578125,0.0,0.0,0.0,1607.01538085938,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,8.93529891967773,60.1599998474121,0.0,0.0,5.26230764389038,0.0,0.0,0.0,0.0,0.486962258815765,4.00885343551636,0.0,0.0,0.0,0.0,2.94919228553772,0.0,0.264831691980362,0.0,0.0,0.100592233240604,2.11701822280884,-0.0788714662194252
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,,1.47827804088593,0.562731385231018,,-0.00120459171012044,,1.55802857875824,0.186004236340523,,-0.00050750479567796,,2.07593297958374,0.0240562614053488,42.0,1.65096366405487,-0.000665234925691038,,,,0.790402293205261,,0.0,5.85380077362061,,0.711787641048431,0.0,0.838514804840088,0.0,0.0,,7.11111116409302,0.0,,0.0,0.0,,0.0,,2.72222232818604,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0240562614053488,0.0,,,,0.0721687823534012,,,10.0,0.0,,0.0,,0.0,6.85337114334106,0.0,,,4.19837713241577,0.760079681873322,,3.87279200553894,0.0,2.86036610603333,0.0,,,0.16666667163372,,1.81676292419434,,1.65096366405487,3.0,1.33160018920898,0.0,0.0,9.0,0.0,0.504473328590393,0.0,,9.0,,0.400000005960464,0.0680413842201233,0.0,67.0,0.0,12.0,0.0,0.0,84.0,0.0,,487.7451171875,3.0,0.0,0.0680413842201233,525.672973632812,,0.515122056007385,10.0,0.0,0.0,0.20412415266037,663.194458007812,4.0,0.0,,369.0,,510.820190429688,0.0,,,182.159240722656,4.16992521286011,,,3.0,0.766309440135956,,,0.0,,,3.47938084602356,,0.0,0.0,4.44149208068848,,0.0,0.0,,,3.0,0.0,0.0,3.0,,0.0,0.0,,,0.0,6.23205089569092,0.0,,,3.23803377151489,0.0,0.0,,0.0,0.455341815948486,2.58771324157715,0.0,0.0,0.0,0.0,1.66241073608398,3.0,0.00474509876221418,,0.0,0.0833333358168602,0.891346037387848,-0.000931941729504615
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.0,0.0,1.2831118106842,0.379287779331207,0.0,0.063002422451973,0.0,1.73998725414276,0.136762395501137,0.0,-0.0110470522195101,1.0,2.13864016532898,0.0630376115441322,52.0,1.10520946979523,-0.148000985383987,,0.0,1.0,0.297833114862442,0.0,0.0,2.24957680702209,0.0,0.323069870471954,0.0,0.30470472574234,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,,7.40816307067871,0.0,0.0,0.0,1.0,6.12244892120361,0.646330416202545,0.0,0.0,0.0,0.0,,0.0,0.0,,14.0,0.0,2.0,0.0,,0.0,10.2675848007202,0.0,,0.0,6.11259078979492,0.810617208480835,0.0,4.91738939285278,0.0,3.11628842353821,0.0,0.0,,0.117851130664349,0.0,2.16864395141602,,0.333333343267441,0.0,1.47248339653015,0.0,0.0,24.1161251068115,0.0,0.434195280075073,0.0,0.0,16.1941165924072,0.0,0.5,0.227670907974243,0.0,144.0,0.0,19.3010482788086,0.0,0.0,278.0,0.0,,529.622985839844,0.0,0.0,0.0,543.305541992188,,0.775708138942719,19.9023017883301,0.0,0.0,0.0,607.516662597656,19.8262481689453,0.0,0.0,420.070007324219,0.0,573.628784179688,0.0,0.0,0.0,512.704895019531,4.70043992996216,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.685006737709045,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,7.97688007354736,85.4899978637695,,0.0,4.23143148422241,0.0,0.333333343267441,,0.0,0.298006236553192,2.76144790649414,0.0,1.41421353816986,0.0,0.0,1.27335560321808,4.0,0.351063847541809,2.0,3.0,0.0141421351581812,0.710170149803162,-0.189451888203621
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,0.0161374304443598,0.0,5.791907787323,2.6401481628418,0.0,-0.262093782424927,0.0,9.40066242218018,1.69437479972839,0.0,0.176053449511528,0.0,14.7481441497803,1.11082172393799,130.0,4.299147605896,0.121241338551044,0.0,1.0,0.0,2.13801145553589,0.0,0.0,18.8937854766846,0.0,3.3087306022644,2.7494592666626,4.35941314697266,0.0,0.0,0.0,15.5232000350952,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.25,0.0,0.0510310381650925,0.0,1.0,2.25921511650085,1.60495579242706,0.20584724843502,1.12116694450378,0.0,0.0,0.0,0.373236387968063,0.0,0.0,44.0,0.0,5.0,0.0,0.0,0.0,15.645899772644,0.0,0.0,0.0,10.4045028686523,2.37328267097473,0.0,10.5139799118042,0.144337564706802,9.47815322875977,0.0,0.0,0.0,0.767676472663879,0.0,7.93161392211914,0.0,12.7888317108154,3.0,6.97484397888184,0.0481125228106976,3.33070135116577,26.6468143463135,2.0,5.46465110778809,0.0,0.0,27.3246440887451,0.0,0.5,4.23166036605835,0.0,364.0,0.0,44.6492881774902,0.0,1.0,912.0,0.0680413842201233,0.0,1566.45446777344,8.0,0.0,0.410886287689209,1968.73278808594,0.0,0.662061035633087,52.0792541503906,0.0,0.0,1.04570031166077,3110.509765625,42.7558479309082,0.0,0.0,1059.06005859375,0.0,3216.9697265625,0.0,0.0,0.0,2634.70703125,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,11.4452810287476,110.379997253418,0.0,0.0,6.85290288925171,0.0,0.0,0.0,0.0,1.08019459247589,5.89342260360718,0.0,0.0,0.0645497217774391,0.0,4.49941635131836,1.0,0.488663256168365,0.0,2.0,0.216936945915222,3.52325654029846,-0.118472687900066
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,-0.00281726010143757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,0.0,0.0,7.65267562866211,0.0,0.5,0.0,0.0,6.0,0.0,6.65267562866211,0.0,0.0,4.0,0.0,0.0,111.527198791504,0.0,0.0,0.0,78.1987609863281,0.0,0.7523393034935,0.0,0.0,0.0,0.0,31.3256549835205,0.0,0.0,0.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.67106771469116,0.0,1.0,0.0,2.09583687782288,0.0,0.0,0.0,0.0,0.0,1.38873016834259,0.0,0.0,0.0,0.0,0.0,2.0,0.0293095912784338,0.0,1.0,0.0,0.0,-0.0118375355377793
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,0.0,2.31178212165833,0.688663840293884,0.0,0.128591746091843,0.0,2.93033885955811,0.304850846529007,0.0,-0.0389895476400852,1.0,3.75760746002197,0.15500682592392,78.0,3.96540641784668,-0.0879008546471596,0.0,2.0,0.0,0.560572743415833,0.0,0.0,5.91147565841675,0.0,0.598572313785553,0.0,0.641880691051483,0.0,0.0,0.0,15.0588235855103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.43801641464233,0.0,0.0,0.0,0.800000011920929,5.01760005950928,0.25,0.0277777779847383,0.977846026420593,0.0,0.0,0.0,0.0226804614067078,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,12.8364992141724,0.0,0.0,0.0,8.04091262817383,1.21298611164093,0.0,7.03268384933472,0.0,5.130539894104,0.0,0.0,0.0,0.25,0.0,3.62277698516846,0.0,2.52506470680237,0.0,2.73376631736755,0.0,0.0,20.8178520202637,0.0,1.61946988105774,0.0,0.0,19.9062843322754,0.0,0.444444447755814,1.0665534734726,0.0,234.0,0.0,26.7597885131836,0.0,0.0,546.0,0.0,0.0,776.541748046875,2.0,0.0,0.0833333358168602,854.248291015625,0.0,0.775420188903809,27.036413192749,0.0,0.333333343267441,0.117851130664349,1086.45166015625,24.0400447845459,0.0,0.0,689.059997558594,0.0,1051.31408691406,0.0,0.0,0.0,920.039855957031,5.08746290206909,0.0,0.0,3.0,0.595275402069092,0.0,0.0,0.0,0.0,2.0,2.27924919128418,0.0,0.0,0.0,3.67871379852295,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,9.91417217254639,68.1999969482422,0.0,0.0,5.08764410018921,0.0,0.0,0.0,0.0,0.490821182727814,3.58656692504883,0.0,1.0,0.0,0.0,1.79579615592957,2.0,0.459387540817261,1.0,0.0,0.0305555555969477,1.07923436164856,-0.305740475654602
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,0.0,0.0,0.0034948168322444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,4.24264049530029,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.44000005722046,0.0,0.0680413842201233,0.0,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5355339050293,0.0,0.0,0.0,2.5,0.0,0.0,1.76776695251465,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,0.0,0.0,5.66418409347534,0.0,0.0,0.0,0.0,20.0,0.0,5.66418409347534,0.0,0.0,15.0,0.176776692271233,0.0,156.441818237305,0.0,0.0,0.0,156.167953491211,0.0,0.343233495950699,0.0,0.0,0.0,0.0,155.737380981445,0.0,0.0,0.0,101.01000213623,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.97716236114502,13.1400003433228,0.0,0.0,1.76595902442932,0.0,0.0,0.0,0.0,0.0,1.03125095367432,1.0,0.0,0.0,0.0,0.594819009304047,1.0,0.147537589073181,0.0,2.0,0.0,0.340206921100616,-0.0772636160254478
-InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.0,0.0,3.77826809883118,2.10946846008301,0.0,0.0200838837772608,0.0,6.12174844741821,1.3489054441452,0.0,-0.372177600860596,0.0,8.81991004943848,0.784079134464264,104.0,2.85294985771179,0.454792648553848,0.0,2.0,0.0,1.52322900295258,0.0,0.0,13.104603767395,0.0,2.21436309814453,0.0,2.82544016838074,0.0,1.0,0.0,13.9591836929321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41311120986938,0.0,0.0294627826660872,0.0,1.0,2.38016533851624,0.944940805435181,0.0843168050050735,0.889682471752167,0.0,0.0,0.0,0.150603219866753,0.0,0.0,33.0,0.0,1.0,0.0,0.0,0.0,13.568549156189,0.0,0.0,0.0,9.1133918762207,1.43403172492981,0.0,8.4211950302124,0.0,7.42805814743042,0.0,0.0,0.0,0.500147879123688,0.0,6.33482837677002,0.0,8.85754203796387,1.0,5.03627824783325,0.0,0.0,23.2323341369629,1.0,3.9440438747406,0.0,0.0,23.8232002258301,0.0,0.5,2.76206827163696,0.0,256.0,0.0,35.8704147338867,0.0,0.0,629.0,0.117851130664349,0.0,1178.34790039062,4.0,0.0,0.267583131790161,1431.09228515625,0.0,0.840733528137207,37.649845123291,0.0,0.5,0.465643167495728,2114.08203125,36.2536315917969,0.0,0.0,747.059997558594,0.0,2173.54614257812,0.0,0.0,0.0,1778.82543945312,5.24792766571045,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.4938952922821,0.0,0.0,0.0,1.56385934352875,0.0,0.0,0.0,0.0,0.0,6.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,10.5109281539917,76.0699996948242,0.0,0.0,6.40174627304077,0.0,0.0,0.0,0.0,0.631383061408997,5.02127742767334,2.0,0.0,0.0,0.0,3.96054220199585,2.0,0.780692458152771,0.0,2.0,0.134253546595573,2.92418360710144,-0.361610144376755
-InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.0,0.0,1.79343962669373,1.03550899028778,0.0,-0.0625165328383446,0.0,2.44252419471741,0.420228838920593,0.0,-0.0144907310605049,0.0,2.95225691795349,0.175596728920937,78.0,6.93297576904297,0.0242915917187929,0.0,0.0,0.0,0.627356469631195,0.0,0.0,7.89757919311523,0.0,0.695948123931885,0.0,0.71141517162323,0.0,0.0,0.0,12.4567470550537,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.07438039779663,0.0,0.0,0.0,1.0,3.76923084259033,0.0,0.0737416818737984,0.0,0.0,0.0,0.0,0.0778678804636002,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,11.3804693222046,0.0,0.0,0.0,7.75402021408081,0.89516818523407,0.0,6.73697376251221,0.0,5.2795991897583,0.0,0.0,0.0,0.117851130664349,0.0,4.08253812789917,0.0,2.18224716186523,0.0,3.06923675537109,0.0,0.0,17.7999401092529,0.0,1.78118598461151,0.0,0.0,18.3570995330811,0.0,0.5,0.973315417766571,0.0,261.0,0.0,24.3818283081055,0.0,0.0,485.0,0.0,0.0,899.238098144531,1.0,0.25,0.170103460550308,1001.50677490234,0.0,0.835235416889191,22.7141990661621,1.78549027442932,0.0,0.256364077329636,1271.64916992188,16.2432613372803,0.0,0.0,784.049987792969,0.0,1126.97546386719,0.0,0.0,0.0,779.963806152344,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,5.0,0.0,3.0,1.0,0.0,0.0,2.0,8.92744255065918,,0.0,0.0,5.30963277816772,0.0,1.31037068367004,0.0,1.0,0.36455824971199,3.80571627616882,1.0,0.0,0.0,0.0,2.52325201034546,1.0,0.208152368664742,2.0,2.0,0.0304290316998959,1.60636961460114,-0.0563267841935158
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.40824830532074,0.150000005960464,0.0,0.0383092723786831,0.0,0.433012694120407,0.0,0.0,-0.00447946460917592,0.0,0.0,0.0,26.0,1.0,0.0,0.0,0.0,0.0,0.212132036685944,0.0,0.0,1.0,0.0,0.224999994039536,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0559016987681389,0.0,0.5,0.979591846466064,0.0,0.0750000029802322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,0.0,2.8938467502594,0.288675129413605,0.0,2.38962864875793,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.288675129413605,0.0,0.0,12.847728729248,0.0,0.0,0.0,0.0,8.33452606201172,0.0,0.333333343267441,0.0,0.0,29.0,0.0,11.9192867279053,0.0,0.0,26.0,0.144337564706802,0.0,306.804779052734,0.0,0.0,0.144337564706802,315.960357666016,0.0,0.734724938869476,5.33957052230835,0.0,0.0,0.0,352.726928710938,0.0,0.0,0.0,114.029998779297,0.0,90.0037307739258,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.20306777954102,63.189998626709,0.0,0.0,2.31420826911926,0.0,0.5,0.0,1.0,0.150000005960464,1.55571103096008,0.0,0.0,0.0,0.0,0.956023514270782,2.0,0.155081227421761,1.0,2.0,0.0,0.597213566303253,-0.111370421946049
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,0.0,1.08925569057465,0.170729443430901,0.0,0.0976844355463982,,1.17258894443512,0.046399001032114,0.0,-0.111065544188023,1.0,0.735702276229858,0.0,38.0,2.38110160827637,0.0899481326341629,,0.0,0.0,0.203561648726463,0.0,0.0,1.04004192352295,0.0,0.164600849151611,0.0,0.0990471839904785,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.76000022888184,0.0,0.0,0.0,1.0,4.48000001907349,0.57235711812973,0.0,0.0,0.0,0.0,,0.0,0.0,,10.0,0.0,2.0,0.0,,0.0,7.98312759399414,0.0,,,4.71874380111694,0.5,0.0,3.55457329750061,0.0,2.39565467834473,0.0,,,0.16666667163372,,1.47517478466034,,0.0,0.0,0.642228543758392,0.0,0.0,13.4033708572388,0.0,0.380039840936661,0.0,,11.0761938095093,,0.5,0.0,0.0,85.0,0.0,12.8510341644287,0.0,0.0,134.0,0.0,,320.495330810547,0.0,0.0,0.0,324.013061523438,,0.659550905227661,12.7403774261475,0.333333343267441,0.0,0.0,347.727752685547,10.8779554367065,0.5,,234.059997558594,0.0,306.787048339844,0.0,0.0,0.0,209.1337890625,4.32192802429199,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,5.31842279434204,96.9800033569336,,0.0,2.71224331855774,0.0,0.0,,0.0,0.120710678398609,1.60555863380432,0.0,1.0,0.0,0.0,0.871079981327057,2.0,0.243824675679207,1.0,3.0,0.0158113874495029,0.405874669551849,-0.13923205435276
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,0.0,2.42848968505859,0.321428567171097,0.0,-6.364424189087e-05,0.0,2.26581168174744,0.0,0.0,0.000172497937455773,0.0,2.60712242126465,0.0,42.0,0.0,-0.0604181848466396,0.0,0.0,5.0,2.02906656265259,0.0,0.0,0.0,0.0,1.75142049789429,0.0,2.07920145988464,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.666666686534882,3.11111116409302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,8.309401512146,0.0,0.0,0.0,4.46410179138184,1.05156683921814,0.0,4.20626735687256,0.0,2.93247842788696,0.0,0.0,0.0,0.496011286973953,0.0,1.2142448425293,0.0,3.96540641784668,1.0,0.444444447755814,0.0,0.0,48.5637664794922,0.0,0.0,0.0,0.0,18.7586860656738,0.0,0.400000005960464,0.0,0.0,70.0,0.0,39.1359329223633,0.0,0.0,121.0,0.0,0.0,802.017272949219,0.0,0.0,0.0,843.957580566406,0.0,0.628272354602814,43.0394058227539,0.0,0.0,0.0,1001.26330566406,35.1359329223633,0.0,0.0,54.0499992370605,0.0,874.680114746094,0.0,0.0,0.0,520.7177734375,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.14913988113403,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.66946697235107,0.0,0.0,0.0,4.08473348617554,0.0,0.0,0.0,0.0,0.909593820571899,3.73655438423157,2.0,0.0,0.0,0.0,2.38946056365967,1.0,0.148995578289032,0.0,0.0,0.413815498352051,0.888375282287598,-0.0612578578293324
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,,1.85140001773834,0.404188603162766,,-0.0298900306224823,,2.5294976234436,0.114351935684681,,-0.0702929496765137,,3.35758996009827,0.0311635658144951,52.0,1.65096366405487,-0.0121892811730504,,,,0.398336470127106,,0.0,5.85380077362061,,0.402203172445297,0.0,0.395843178033829,0.0,0.0,,9.09090900421143,0.0,,1.0,0.0,,0.0,,3.59999990463257,0.0,0.0,0.0,0.666666686534882,2.21453285217285,0.944940805435181,0.0240562614053488,0.0,,,,0.0354054644703865,,,14.0,,,0.0,,0.0,8.43072128295898,0.0,,,5.10906076431274,0.993793487548828,,4.80337953567505,0.0,3.37654876708984,0.0,,,0.232307806611061,,2.50549149513245,,1.65096366405487,0.0,1.89818668365479,0.0,0.0,14.0433835983276,0.0,0.653482377529144,0.0,,12.7713947296143,,0.400000005960464,0.307529658079147,0.0,89.0,0.0,17.767578125,0.0,0.0,148.0,0.0,,444.764465332031,3.0,0.0,0.0680413842201233,495.660827636719,,0.727836012840271,17.2107582092285,0.0,0.0,0.175366476178169,639.095947265625,13.9017562866211,0.25,,179.050003051758,,539.649047851562,0.0,,,293.870300292969,4.45943164825439,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,3.0,,0.0,,,,0.0,5.52032470703125,80.3899993896484,,,2.83907103538513,0.0,0.0,,,0.262592285871506,2.00526142120361,0.0,0.0,0.0,,1.19616663455963,0.0,0.141830280423164,,0.0,0.0274249538779259,0.686696887016296,0.00111918337643147
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,0.0,0.577350258827209,0.0,0.0,0.0653918832540512,0.0,0.288675129413605,0.0,0.0,-0.091814711689949,1.0,0.0,0.0,20.0,0.0,0.0310735702514648,0.0,0.0,0.0,0.085546188056469,0.0,0.0,0.0,0.0,0.0182574186474085,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,4.99156379699707,1.0,0.0,0.0,2.80806040763855,0.288675129413605,0.0,1.92166829109192,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,7.85443305969238,0.0,0.0,0.0,0.0,6.41200971603394,0.0,0.5,0.0,0.0,29.0,0.0,6.24582433700562,0.0,0.0,31.0,0.0,0.0,115.448028564453,0.0,0.0,0.0,106.515022277832,0.0,0.754055917263031,5.19035720825195,0.333333343267441,0.0,0.0,98.6348648071289,1.55346596240997,0.5,0.0,34.0400009155273,0.0,58.087703704834,0.0,0.0,0.0,9.7847318649292,3.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.24988913536072,56.4599990844727,0.0,0.0,1.27700138092041,0.0,0.0,0.0,0.0,0.100000001490116,0.705256462097168,0.0,1.0,0.0,0.0,0.267195850610733,0.0,0.152077585458755,1.0,0.0,0.0,0.0182574186474085,-0.0806895345449448
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,0.0,1.27614235877991,0.0,0.0,0.127835690975189,0.0,0.70710676908493,0.0,0.0,-0.0897039845585823,1.0,0.235702261328697,0.0,26.0,0.0,0.0295907892286777,0.0,0.0,0.0,0.802492260932922,0.0,0.0,0.0,0.0,0.368328154087067,0.0,0.134164080023766,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.06122446060181,0.0,0.0,0.0,1.0,2.66666674613953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,5.86180734634399,0.0,0.0,0.0,3.18073916435242,0.569035589694977,0.0,2.62954902648926,0.0,1.78202176094055,0.0,0.0,0.0,0.235702261328697,0.0,0.471404522657394,0.0,0.0,0.0,0.0,0.0,0.0,13.847728729248,0.0,0.0,0.0,0.0,8.50071144104004,0.0,0.5,0.0,0.0,36.0,0.0,11.5869159698486,0.0,0.0,46.0,0.0,0.0,367.093475341797,0.0,0.0,0.0,355.403137207031,0.0,0.730008721351624,11.5079116821289,0.0,0.0,0.0,376.565032958984,2.0,0.0,0.0,214.029998779297,0.0,262.535614013672,0.0,0.0,0.0,67.3225250244141,3.80735492706299,0.0,0.0,3.0,0.944940805435181,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.73606777191162,54.4000015258789,0.0,0.0,2.45967483520508,0.0,0.0,0.0,0.0,0.357770889997482,1.81803393363953,0.0,0.5,0.0,0.0,1.20000004768372,0.0,0.18100044131279,1.0,0.0,0.134164080023766,0.200000002980232,-0.158222705125809
-InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.0,1.0,3.23417472839355,2.05729293823242,0.0,-0.0160994585603476,0.0,4.8136682510376,1.29907333850861,0.0,0.042565830051899,0.0,6.75077867507935,0.790381729602814,114.0,7.03273344039917,-0.0482301823794842,0.0,0.0,0.0,1.47375512123108,0.0,0.0,13.9972095489502,0.0,1.90825271606445,0.0,2.14883351325989,0.0,1.0,0.0,16.84375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.71349859237671,0.0,0.102062076330185,0.0,0.833333313465118,3.92561984062195,0.481411129236221,0.150389090180397,0.0,0.0,0.0,0.0,0.188246607780457,0.0,0.0,33.0,0.0,1.0,0.0,0.0,0.0,15.5267333984375,0.0,0.0,0.0,10.6858720779419,1.30274939537048,0.0,9.41941261291504,0.0,7.83605909347534,0.0,0.0,0.0,0.386082768440247,0.0,6.46786022186279,0.0,6.07259321212769,1.0,5.29105520248413,0.0,0.0,31.89111328125,0.0,3.94917178153992,0.0,0.0,29.9418907165527,0.0,0.454545468091965,2.80592155456543,0.0,397.0,0.0,43.9430236816406,0.0,0.0,1059.0,0.117851130664349,0.0,1619.43774414062,2.0,0.0,0.274971663951874,1928.32922363281,0.0,0.772310554981232,45.7177848815918,0.0,0.0,0.528555750846863,2709.48608398438,38.3542404174805,0.0,0.0,1059.07995605469,0.0,2625.38354492188,0.0,0.0,0.0,2369.89916992188,5.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,3.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,12.338547706604,130.710006713867,0.0,0.0,7.52362155914307,0.0,1.19055080413818,0.0,2.0,0.671913862228394,5.74812269210815,2.0,0.536342144012451,0.0,0.0,4.31183767318726,3.0,0.36421200633049,1.0,3.0,0.114354111254215,3.07579255104065,-0.177051872014999
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,0.0,1.43566012382507,0.883842825889587,0.0,0.583196222782135,0.0,2.03033018112183,0.607617795467377,0.0,-0.310027956962585,0.0,1.88832521438599,0.286433756351471,68.0,8.99300861358643,-0.000262431451119483,0.0,3.0,0.0,0.290619105100632,0.0,0.0,0.0,0.0,0.3820461332798,0.0,0.367020457983017,0.0,0.0,1.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1111106872559,0.0,0.0,0.0,1.0,9.67901229858398,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,12.9852809906006,0.0,0.0,0.0,8.18198013305664,0.926776707172394,0.0,6.1819806098938,0.176776692271233,4.15165042877197,0.0,0.0,0.0,0.0,0.0,2.78033018112183,0.0,0.0,0.0,1.81066012382507,0.0,0.0,25.7482891082764,0.0,1.46783006191254,0.0,0.0,26.7372817993164,0.0,0.5,0.640165030956268,0.0,236.0,0.0,28.3796081542969,0.0,0.0,616.0,0.0,0.0,580.131408691406,0.0,0.0,0.0,571.311096191406,0.0,0.821676850318909,26.721622467041,0.0,1.5,0.0,599.830810546875,26.721622467041,0.0,0.0,1577.05004882812,0.0,601.969177246094,0.0,0.0,0.0,609.612976074219,5.08746290206909,0.0,0.0,3.0,0.300000011920929,0.0,0.0,0.0,0.0,1.0,5.55088710784912,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,11.6681098937988,54.5699996948242,0.0,0.0,7.08333921432495,0.0,0.0,0.0,0.0,0.182665541768074,4.42542695999146,0.0,0.0,0.0186432246118784,0.0,2.61653876304626,6.0,0.550389409065247,0.0,9.0,0.0,1.3947879076004,-0.579319775104523
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.0,0.0,2.90295052528381,1.53420889377594,1.0,0.0217650923877954,0.0,4.27843523025513,0.822062134742737,0.0,-0.0160179641097784,1.0,5.36507081985474,0.47557857632637,112.0,17.3592090606689,-0.00240870774723589,0.0,0.0,0.0,1.04592084884644,0.0,0.0,19.2660350799561,0.0,1.24157202243805,0.0,1.27607667446136,0.0,2.0,0.0,16.84375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.203125,0.0,0.0,2.0,0.857142865657806,4.30839014053345,0.0,0.0741894543170929,0.0,0.0,0.0,0.0,0.0870464593172073,0.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,15.3635969161987,0.0,0.0,0.0,10.7751884460449,1.07590913772583,0.0,9.14306259155273,0.0,8.00900554656982,0.0,0.0,0.0,0.253933906555176,0.0,6.25913381576538,0.0,3.10267162322998,3.0,5.05553340911865,0.0,0.0,23.8544330596924,0.0,3.29430818557739,0.0,0.0,25.5781955718994,0.0,0.461538463830948,2.38086462020874,0.0,483.0,0.0,33.7167625427246,0.0,0.0,1191.0,0.0,0.0,1429.38427734375,3.0,0.0,0.234708055853844,1648.47119140625,0.0,0.784782648086548,34.8274803161621,0.0,0.0,0.358413755893707,2209.90161132812,27.4951095581055,0.0,0.0,1059.0400390625,0.0,2178.0126953125,0.0,0.0,0.0,1672.56787109375,5.45943164825439,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.79623365402222,0.0,0.0,0.0,0.846259415149689,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,12.1780920028687,45.560001373291,0.0,0.0,6.96660995483398,0.0,0.0909090936183929,0.0,0.0,0.490812480449677,4.94745016098022,1.0,0.63245552778244,0.0,0.0,3.52734279632568,0.0,0.128704473376274,1.0,0.0,0.0760234966874123,2.29762434959412,-0.0674428567290306
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,1.06066012382507,0.0,0.0,-0.0974597111344337,0.0,0.353553384542465,0.0,0.0,0.0759299248456955,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,1.0,0.171810805797577,0.0,0.0,0.0,0.0,0.0216461252421141,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.5,5.33333349227905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,5.207106590271,0.0,0.0,0.0,2.56066012382507,1.56066012382507,0.0,2.91421365737915,0.353553384542465,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.2188854217529,0.0,0.0,0.0,0.0,8.69709300994873,0.0,0.333333343267441,0.0,0.0,24.0,0.0,15.2032251358032,0.0,1.0,28.0,0.0,0.0,100.388793945312,0.0,0.0,0.0,92.6189575195312,0.0,0.611274480819702,14.0070428848267,0.0,0.0,0.0,97.860595703125,0.0,0.0,0.0,19.0400009155273,0.0,40.4851608276367,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.47489356994629,0.0,0.0,0.0,1.72228384017944,0.0,0.0,0.0,0.0,0.178520336747169,1.01606941223145,0.0,0.0,0.0190900880843401,0.0,0.454568654298782,2.0,0.338495314121246,0.0,1.0,0.0,0.0,-0.147717878222466
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,,1.04044008255005,0.312413334846497,,-0.0163359250873327,,1.05473780632019,0.0692608058452606,,-0.0120759401470423,,1.04044008255005,0.0234242789447308,40.0,6.08364343643188,-0.000895114382728934,,,,0.189957499504089,,0.0,3.04182171821594,,0.16965363919735,0.0,0.12663833796978,0.0,0.0,,7.11111116409302,0.0,,,0.0,,0.0,,3.23966932296753,0.0,0.0,0.0,0.666666686534882,2.0,0.5,0.0320750139653683,0.0,,,,0.0143443830311298,,,9.0,,,0.0,,0.0,6.69023466110229,0.0,,,4.30453062057495,0.5,,3.6421070098877,0.0,2.59263896942139,0.0,,,0.16666667163372,,1.80083346366882,,0.0,0.0,1.25044357776642,0.0,0.0,10.9089260101318,0.0,0.451184451580048,0.0,,10.2731170654297,,0.400000005960464,0.235702261328697,0.0,69.0,0.0,12.7710237503052,0.0,0.0,88.0,0.0,,326.585784912109,1.0,0.0,0.102062076330185,350.343994140625,,0.563629269599915,10.660737991333,0.0,0.0,0.0589255653321743,409.316162109375,6.49455308914185,0.0,,124.029998779297,,301.99365234375,0.0,,,126.101943969727,4.16992521286011,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,5.0,,0.0,,,,0.0,4.65046167373657,34.1399993896484,,,2.49943876266479,0.0,0.0,,,0.111803397536278,1.59265899658203,0.0,0.0,0.0,,0.967012107372284,0.0,0.0571355521678925,,0.0,0.0124225998297334,0.549710214138031,0.000768145197071135
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.0,0.0,2.393634557724,0.871973037719727,0.0,-0.0697846859693527,0.0,3.18009090423584,0.422810584306717,0.0,0.0604919455945492,0.0,4.27657032012939,0.192486673593521,78.0,2.24957680702209,-0.0736322179436684,0.0,0.0,0.0,1.03775370121002,0.0,0.0,8.81719398498535,0.0,1.07863473892212,0.924789667129517,1.0631959438324,0.0,0.0,0.0,14.0625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.55765581130981,0.0,0.0,0.0,1.0,5.26446294784546,0.646330416202545,0.0240562614053488,0.0,0.0,0.0,0.0,0.0354054644703865,0.0,0.0,19.0,0.0,3.0,0.0,0.0,0.0,12.3449354171753,0.0,0.0,0.0,7.27667570114136,2.54037928581238,0.0,7.75414896011353,0.353553384542465,4.36939191818237,0.0,0.0,0.0,0.117851130664349,0.0,3.37021446228027,0.0,2.94168281555176,1.0,2.63435459136963,0.0,0.877382695674896,18.6833953857422,1.0,1.40165019035339,0.0,0.0,17.3286457061768,0.0,0.5,0.699635088443756,0.0,204.0,0.0,25.6572933197021,0.0,1.0,468.0,0.0,0.0,876.05859375,3.0,0.0,0.0680413842201233,968.876831054688,0.0,0.804325938224792,21.7122039794922,0.0,0.0,0.175366476178169,1268.1484375,20.4314842224121,0.0,0.0,985.039978027344,0.0,1073.10681152344,0.0,0.0,0.0,902.403442382812,5.0,0.0,0.0,3.0,1.5,0.0,0.0,0.0,0.0,0.0,2.21336388587952,0.0,0.0,0.0,2.14474034309387,0.0,3.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,9.8581485748291,72.7200012207031,0.0,0.0,5.23794031143188,0.0,0.0,0.0,1.0,1.58658337593079,4.92944240570068,0.0,0.0,0.25,0.0,2.13538026809692,4.0,0.264421671628952,0.0,1.0,0.0304290316998959,1.3311356306076,-0.0804924666881561
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,1.0,1.38960480690002,0.425992429256439,0.0,0.017064917832613,0.0,1.48102939128876,0.109920993447304,0.0,-0.0702171847224236,0.0,1.5398815870285,0.0,42.0,0.0,-0.0103435898199677,0.0,0.0,0.0,0.685956180095673,0.0,0.0,1.41421353816986,0.0,0.674776256084442,0.0,0.380187124013901,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.125,0.0,0.666666686534882,1.70414197444916,0.5,0.118401698768139,0.0,1.0,0.0,0.0,0.0735943987965584,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,0.0,4.19837713241577,0.788675129413605,0.0,3.92232084274292,0.0,2.67818427085876,0.0,0.0,0.0,0.16666667163372,0.0,1.85662066936493,0.0,0.5,0.0,1.12507581710815,0.0,0.0,17.7566547393799,0.0,0.464615613222122,0.0,0.0,14.1112432479858,0.0,0.400000005960464,0.0,0.0,68.0,0.0,22.1411895751953,0.0,0.0,87.0,0.117851130664349,0.0,458.732238769531,0.0,0.0,0.185892507433891,511.059204101562,0.0,0.784060537815094,14.6355266571045,0.5,0.0,0.20412415266037,636.030700683594,7.13110399246216,0.25,0.0,124.059997558594,0.0,331.779632568359,0.0,0.0,0.0,165.736129760742,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,5.27291202545166,,0.0,0.0,3.20462822914124,0.0,0.0,0.0,1.0,0.419733047485352,2.7559826374054,0.0,0.333333343267441,0.0,0.0,1.91718125343323,2.0,0.191486939787865,0.0,1.0,0.0372678004205227,1.20842349529266,-0.0655553415417671
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,0.0,0.492799282073975,0.364929646253586,0.0,-0.0674794390797615,,0.594861328601837,0.0643950551748276,0.0,0.0658413767814636,1.0,0.492799282073975,0.0166666675359011,34.0,3.30192732810974,-0.0525126047432423,,1.0,0.0,0.182246178388596,0.0,0.0,0.0,0.0,0.16547004878521,0.0,0.105219885706902,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0456435456871986,0.200000002980232,0.0,0.0,,0.020412415266037,0.0,,7.0,0.0,0.0,0.0,,0.0,5.81999111175537,0.0,,,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,,,0.0,,1.59538793563843,,0.0,0.0,1.10517168045044,0.0,0.0,10.2689142227173,0.0,0.348461717367172,0.0,,9.91000843048096,,0.400000005960464,0.144337564706802,0.0,60.0,0.0,10.8823909759521,0.0,0.0,64.0,0.0,,262.876770019531,0.0,0.0,0.102062076330185,277.3349609375,,0.622421741485596,8.55002021789551,0.0,0.0,0.0721687823534012,311.561798095703,4.21764993667603,0.0,,200.039993286133,0.0,211.328048706055,0.0,0.0,0.0,63.7756233215332,4.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,4.53935098648071,41.9000015258789,,0.0,2.59238004684448,0.0,0.0,,0.0,0.100000001490116,1.64768517017365,0.0,1.0,0.0,0.0,1.10294711589813,4.0,0.246514722704887,1.0,4.0,0.0,0.635363698005676,-0.114698752760887
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,,0.942809045314789,0.609799146652222,,-0.00928083527833223,,1.5,0.268060028553009,,0.00477154599502683,,1.41421353816986,0.133440062403679,46.0,6.86171770095825,0.000461352872662246,,,,0.383061289787292,,0.0,6.6689920425415,,0.517322719097137,0.0,0.391456961631775,0.0,0.0,,5.76000022888184,0.0,,0.0,0.0,,0.0,,2.31952667236328,0.0,0.0510310381650925,0.0,0.333333343267441,0.996539771556854,0.0,0.0867033451795578,0.0,,,,0.0820131227374077,,,9.0,,,0.0,,0.0,6.10444784164429,0.0,,,4.46632671356201,0.333333343267441,,3.73552012443542,0.0,3.21632647514343,0.0,,,0.0833333358168602,,2.68676519393921,,1.0,1.0,1.77903914451599,0.0,0.0,9.77446937561035,0.0,0.936856329441071,0.0,,10.6641836166382,,0.25,0.560395419597626,0.0,70.0,0.0,13.9962759017944,0.0,0.0,79.0,0.117851130664349,,446.05419921875,2.0,0.0,0.25,506.601531982422,,0.669159293174744,9.66418361663818,0.0,0.0,0.294627815485001,660.2373046875,4.33209180831909,0.0,,252.009994506836,,429.914581298828,0.0,,,172.57861328125,4.16992521286011,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,5.0,0.0,0.0,4.0,,1.0,0.0,,,0.0,5.13186311721802,13.1400003433228,,,3.17370295524597,0.0,0.0,,0.0,0.160987630486488,2.20618438720703,0.0,0.0,0.0,0.0,1.6015739440918,1.0,0.145050957798958,,2.0,0.0240562614053488,1.12212014198303,-0.0684775412082672
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.492799282073975,0.305256456136703,0.0,0.0289655271917582,,0.679412364959717,0.111803397536278,0.0,-0.021219402551651,1.0,0.492799282073975,0.0,32.0,2.94168281555176,-0.00431462144479156,,0.0,,0.182246178388596,0.0,0.0,0.0,0.0,0.249156385660172,0.0,0.157735019922256,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.125,0.0,0.0,0.0,1.0,4.5,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,8.0,0.0,0.0,0.0,,0.0,7.11288404464722,0.0,,,4.34606504440308,0.20412415266037,0.0,2.85162401199341,0.0,1.9711971282959,0.0,,,0.0,,1.3690824508667,,0.0,0.0,0.696923434734344,0.0,0.0,10.4944448471069,0.0,0.144337564706802,0.0,,9.24582481384277,,0.5,0.0,0.0,70.0,0.0,9.21820735931396,0.0,0.0,102.0,0.0,,332.353576660156,0.0,0.0,0.0,321.807281494141,,0.784304082393646,9.32892513275146,0.0,0.0,0.0,320.166931152344,7.99655437469482,0.0,,412.029998779297,0.0,283.624114990234,0.0,0.0,0.0,211.265029907227,4.16992521286011,,,2.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,3.18108296394348,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,0.0,6.13110256195068,32.6699981689453,,,3.42924332618713,0.0,0.0,,0.0,0.100000001490116,2.03531265258789,0.0,1.0,0.0,0.0,1.07891142368317,4.0,0.058386106044054,1.0,4.0,0.0,0.709680795669556,-0.0322722084820271
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,0.0,2.89393281936646,1.34905076026917,0.0,0.0193568989634514,0.0,3.25243210792542,0.846605122089386,0.0,0.0122478641569614,2.0,3.60032296180725,0.462066680192947,94.0,11.8767204284668,0.00971546303480864,0.0,0.0,0.0,1.37668943405151,0.0,0.0,14.3116302490234,0.0,1.26497995853424,0.0,1.19495368003845,0.0,0.0,0.0,15.3900003433228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.13580226898193,0.0,0.0,0.0,1.0,4.5,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0641289129853249,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.100000001490116,13.8280630111694,0.0,0.0,0.0,9.05855083465576,1.40824830532074,0.0,8.28534698486328,0.0,6.33510780334473,0.0,0.0,0.0,0.333333343267441,0.0,4.65260648727417,0.0,1.53261888027191,2.0,3.58629703521729,0.0,0.0,19.7199764251709,0.0,2.48700189590454,0.0,0.0,20.9971122741699,0.0,0.5,1.60180592536926,0.0,364.0,0.0,27.6647415161133,0.0,0.0,816.0,0.0,0.0,1239.6875,4.0,0.0,0.16666667163372,1389.14331054688,0.0,0.635734438896179,26.6647415161133,0.0,0.0,0.214076176285744,1820.95654296875,20.3323707580566,0.0,0.0,1422.02001953125,0.0,1712.71203613281,0.0,0.0,0.0,1298.74731445312,5.24792766571045,0.0,0.0,4.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,6.56572437286377,0.0,0.0,0.0,3.11060929298401,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,0.0,12.2203359603882,6.48000001907349,0.0,0.0,6.58590936660767,0.0,0.0,0.0,0.0,0.831987082958221,5.29852533340454,0.0,0.0,0.0,0.0,3.31372451782227,0.0,0.166427701711655,0.0,1.0,0.149071201682091,2.0595850944519,-0.112346433103085
-InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,0.0,1.77866232395172,1.33949875831604,0.0,0.0108600566163659,0.0,2.972580909729,0.728470623493195,0.0,-0.0507097020745277,1.0,3.55309414863586,0.415613025426865,70.0,7.57547664642334,0.0264736991375685,0.0,0.0,0.0,0.826600134372711,0.0,0.0,6.88320255279541,0.0,1.24492335319519,0.0,1.28403961658478,0.0,3.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,,4.67999982833862,0.0,0.0912870913743973,0.0,0.75,2.34319519996643,0.142857149243355,0.13458089530468,0.0,0.0,0.0,0.0,0.137203335762024,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.25,9.96625518798828,0.0,0.0,0.0,6.80886173248291,0.75809121131897,0.0,5.79494333267212,0.0,4.82470417022705,0.0,0.0,0.0,0.136082768440247,0.0,4.06289482116699,,1.0,1.0,2.78025531768799,0.0,0.0,16.6289024353027,0.0,1.69196915626526,0.0,0.0,17.1316604614258,0.0,0.428571432828903,0.997730374336243,0.0,163.0,0.0,22.3809471130371,0.0,0.0,295.0,0.117851130664349,0.0,790.654052734375,0.0,0.0,0.234708055853844,916.618713378906,,0.769228041172028,20.4916648864746,0.0,0.0,0.359116762876511,1229.02124023438,18.685188293457,0.0,0.0,547.049987792969,0.0,1025.06628417969,0.0,0.0,0.0,809.783386230469,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,8.05585861206055,55.7299995422363,0.0,0.0,5.16977977752686,0.0,0.0,,0.0,0.387012928724289,3.95738244056702,1.0,0.894427180290222,0.0,0.0,2.93905353546143,2.0,0.15338571369648,1.0,4.0,0.0592965446412563,2.23302531242371,-0.0453727915883064
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.0,1.0,2.32489705085754,0.873986423015594,1.0,0.0941291823983192,0.0,3.07844924926758,0.527350664138794,1.0,0.015651723369956,0.0,3.4332103729248,0.27908980846405,80.0,1.68811810016632,-0.0442486554384232,0.0,0.0,0.0,0.638012588024139,0.0,0.0,6.43187379837036,0.0,0.831232190132141,0.0,0.710414528846741,0.0,1.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.55765581130981,0.0,0.113077633082867,0.0,1.0,3.02972650527954,0.512992799282074,0.107108667492867,0.75394743680954,0.0,0.0,0.0,0.114507332444191,0.0,0.0,19.0,0.0,1.0,0.0,0.0,0.0,11.5436058044434,0.0,0.0,0.0,7.70270872116089,1.03745746612549,0.0,6.80506134033203,0.0,5.40193462371826,0.0,0.0,0.0,0.25,0.0,4.29859685897827,0.0,2.52506470680237,0.0,2.8039402961731,0.0,0.0,26.3055934906006,0.0,2.17042803764343,0.0,0.0,23.2737045288086,0.0,0.5,1.28603947162628,0.0,251.0,0.0,33.297119140625,0.0,0.0,473.0,0.235702261328697,0.0,883.160827636719,4.0,0.0,0.287457466125488,1021.52349853516,0.0,,26.7674541473389,0.0,0.0,0.474854648113251,1378.6884765625,27.6612510681152,0.0,0.0,244.080001831055,0.0,1044.98400878906,0.0,0.0,0.0,950.627868652344,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,8.54774475097656,132.679992675781,0.0,0.0,4.95305967330933,0.0,0.5,0.0,0.0,0.335922211408615,3.49143624305725,0.0,0.338061690330505,0.0,0.0,2.43306875228882,2.0,0.50411731004715,1.0,0.0,0.0239986199885607,1.69454097747803,-0.326386094093323
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0894276946783066,0.0,0.0,0.0,0.0,-0.0217280369251966,0.0,0.0,0.0,10.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.4872226715088,0.0,0.0,0.0,0.0,5.61592149734497,0.0,0.333333343267441,0.0,0.0,14.0,0.0,4.93198585510254,0.0,0.0,10.0,0.0,0.0,94.6600875854492,0.0,0.0,0.0,74.3696670532227,0.0,0.528099417686462,2.95173740386963,0.0,0.0,0.0,46.1764297485352,0.0,0.0,0.0,52.0200004577637,0.0,19.0570583343506,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.24924850463867,9.22999954223633,0.0,0.0,1.49870717525482,0.0,0.0,0.0,0.0,0.0,0.616001963615417,0.0,0.0,0.0,0.0,0.327326834201813,0.0,0.231503203511238,0.0,1.0,0.0,0.0,-0.183451265096664
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,0.0,0.9112309217453,0.238752201199532,0.0,-0.106270141899586,,1.44181478023529,0.110862195491791,0.0,0.0788701996207237,1.0,1.50505578517914,0.0,44.0,0.5,-0.101844497025013,,0.0,0.0,0.269924283027649,0.0,0.0,2.30940103530884,0.0,0.355671763420105,0.0,0.237942516803741,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.625,0.0,0.0,0.0,1.0,6.40000009536743,0.56462162733078,0.0,0.0,0.0,0.0,,0.0,0.0,,10.0,0.0,0.0,0.0,,0.0,8.85337162017822,0.0,,,5.05774927139282,1.0206207036972,0.0,4.533371925354,0.0,2.18682599067688,0.0,,,0.0,,1.76289176940918,,0.25,0.0,1.05156683921814,0.0,0.0,14.0433835983276,0.0,0.38490018248558,0.0,0.0,11.910008430481,,0.5,0.0,0.0,92.0,0.0,14.5465745925903,0.0,0.0,172.0,0.0,,380.457885742188,0.0,0.0,0.0,388.2646484375,,0.68603378534317,12.4358568191528,0.0,0.0,0.0,439.376892089844,13.7676706314087,0.0,0.0,290.049987792969,0.0,357.978179931641,0.0,0.0,0.0,324.009460449219,4.45943164825439,,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,3.0,1.41421353816986,0.0,0.0,0.0,1.78885436058044,0.0,0.0,0.0,,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.53338575363159,66.8099975585938,,0.0,3.13038468360901,0.0,0.0,,0.0,0.38867512345314,2.30835723876953,0.0,1.0,0.0,0.0,0.925825417041779,4.0,0.331898510456085,1.0,2.0,0.0,0.627686977386475,-0.0683930963277817
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,0.0,1.33333337306976,0.0,0.0,-0.157440677285194,0.0,0.0,0.0,0.0,0.100744463503361,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,2.0,0.437030732631683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,0.5,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,0.666666686534882,0.0,2.48803377151489,0.0,1.33333337306976,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,22.9744453430176,0.0,0.0,0.0,0.0,9.56765842437744,0.0,0.333333343267441,0.0,0.0,24.0,0.0,19.0548820495605,0.0,0.0,29.0,0.0,0.0,210.162460327148,0.0,0.0,0.0,200.022796630859,0.0,0.640151858329773,15.7279424667358,0.0,0.0,0.0,194.496383666992,0.0,0.0,0.0,19.0400009155273,0.0,98.8671493530273,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.200599193573,37.2999992370605,0.0,0.0,2.0257134437561,0.0,0.0,0.0,0.0,0.423858374357224,1.73519885540009,1.0,0.0,0.0,0.0,0.560031235218048,1.0,0.332954734563828,0.0,0.0,0.067763090133667,0.0,-0.10978115350008
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,0.0,1.32770919799805,0.811331570148468,0.0,0.0791313424706459,0.0,2.12406396865845,0.448507010936737,0.0,0.00869257375597954,0.0,2.34669089317322,0.258580714464188,60.0,5.57554531097412,-0.00417374027892947,0.0,2.0,0.0,0.473270982503891,0.0,0.0,8.83114051818848,0.0,0.643812596797943,0.0,0.595945954322815,0.0,0.0,0.0,8.59171581268311,0.0,0.0,0.0,0.0,0.0,0.0,,3.80622839927673,0.0,0.0294627826660872,0.0,0.75,1.85950410366058,0.0,0.0580769516527653,0.0,0.0,0.0,0.0,0.0647992268204689,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,8.38890552520752,0.0,0.0,0.0,5.89817810058594,0.537457466125488,0.0,4.91881608963013,0.0,4.09520864486694,0.0,0.0,0.0,0.0833333358168602,0.0,3.47019290924072,,1.65096366405487,1.0,2.41545534133911,0.0,0.0,13.5489377975464,0.0,1.60457706451416,0.0,0.0,14.3283681869507,0.0,0.428571432828903,1.09054040908813,0.0,140.0,0.0,19.1028366088867,0.0,0.0,197.0,0.117851130664349,0.0,613.731811523438,3.0,0.0,0.234708055853844,692.272216796875,,0.829864978790283,15.3283681869507,0.0,0.5,0.310301214456558,906.129028320312,10.9962759017944,0.0,0.0,493.019989013672,0.0,735.337097167969,0.0,0.0,0.0,485.552154541016,4.58496236801147,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.86186528205872,0.0,0.0,0.0,0.669432938098907,0.0,0.0,0.0,,0.0,5.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,7.16986751556396,18.4599990844727,0.0,0.0,4.28429269790649,0.0,0.0,,0.0,0.235702261328697,2.93761372566223,0.0,0.0,0.0,0.0,1.9756555557251,1.0,0.301699161529541,0.0,3.0,0.0138888889923692,1.38513076305389,-0.233780384063721
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,1.40924251079559,0.381072014570236,0.0,-0.0213753432035446,0.0,1.94750583171844,0.162390694022179,0.0,0.0269944109022617,0.0,2.06838130950928,0.0253119710832834,46.0,1.65096366405487,-0.0351531729102135,0.0,1.0,0.0,0.388455599546432,0.0,0.0,5.85380077362061,0.0,0.43373367190361,0.0,0.356309950351715,0.0,0.0,0.0,8.10000038146973,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.40828394889832,0.0,0.0,0.0,1.0,1.99111115932465,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0375987067818642,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,0.0,4.73638200759888,0.6910440325737,0.0,4.06383609771729,0.0,3.13352584838867,0.0,0.0,0.0,0.117851130664349,0.0,2.33458280563354,0.0,1.65096366405487,0.0,1.39430165290833,0.0,0.0,11.4944448471069,0.0,0.830066502094269,0.0,0.0,10.9965543746948,0.0,0.5,0.144337564706802,0.0,84.0,0.0,14.3289251327515,0.0,0.0,116.0,0.0,0.0,481.896209716797,3.0,0.25,0.0680413842201233,524.850402832031,0.0,0.777408599853516,13.8823909759521,0.0,0.0,0.184195280075073,662.774597167969,8.19063568115234,0.0,0.0,310.029998779297,0.0,554.458435058594,0.0,0.0,0.0,267.417816162109,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,0.0,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.79499959945679,61.2700004577637,0.0,0.0,2.92775654792786,0.0,0.0,0.0,0.0,0.23848395049572,2.00138759613037,0.0,0.0,0.0,0.0,1.2537579536438,0.0,0.186346635222435,0.0,0.0,0.0196418557316065,0.752830326557159,-0.0911379382014275
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.0,0.0,2.9750542640686,1.32037937641144,0.0,-0.0463068820536137,0.0,3.38035488128662,0.750921726226807,0.0,0.0321035832166672,0.0,4.61595249176025,0.380648612976074,86.0,7.25204372406006,-0.00403363490477204,0.0,0.0,2.0,1.29484522342682,0.0,0.0,15.8385400772095,0.0,1.36088800430298,0.0,1.53873026371002,0.0,0.0,0.0,13.4320983886719,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0,0.0,1.0,3.48444437980652,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.116352938115597,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,12.4138488769531,0.0,0.0,0.0,8.05855083465576,1.35105729103088,0.0,7.5029935836792,0.0,6.08022594451904,0.0,0.0,0.0,0.333333343267441,0.0,4.21766519546509,0.0,4.50854015350342,2.0,3.41826200485229,0.0,0.0,33.1454849243164,0.0,2.09337735176086,0.0,0.0,22.2358455657959,0.0,0.5,1.29687428474426,0.0,274.0,0.0,33.4716911315918,0.0,0.0,552.0,0.0,0.0,1203.39184570312,6.0,0.100000001490116,0.136082768440247,1366.18395996094,0.0,0.660817742347717,37.3562355041504,0.0,0.0,0.368390560150146,1817.27648925781,24.1393203735352,0.0,0.0,628.039978027344,0.0,1670.65222167969,0.0,0.0,0.0,1161.79333496094,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,10.593695640564,52.0400009155273,0.0,0.0,5.89441823959351,0.0,0.0,0.0,0.0,0.729695737361908,4.70290756225586,0.0,0.0,0.0,0.0,3.19262623786926,0.0,0.0922558382153511,0.0,1.0,0.109108947217464,2.00318169593811,-0.0219810679554939
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,0.0,1.08925569057465,0.25351893901825,0.0,0.0917155742645264,,1.17258894443512,0.103751324117184,0.0,-0.083014041185379,1.0,0.735702276229858,0.0,38.0,2.38110160827637,0.0257974360138178,,0.0,0.0,0.203561648726463,0.0,0.0,1.04004192352295,0.0,0.164600849151611,0.0,0.118591137230396,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.76000022888184,0.0,0.0,0.0,1.0,4.48000001907349,0.25,0.0,0.0,0.0,0.0,,0.0,0.0,,10.0,0.0,1.0,0.0,,0.0,7.98312759399414,0.0,,,4.71874380111694,0.5,0.0,3.55457329750061,0.0,2.39565467834473,0.0,,,0.16666667163372,,1.47517478466034,,0.0,0.0,0.642228543758392,0.0,0.0,12.6289024353027,0.0,0.380039840936661,0.0,0.0,10.744101524353,,0.5,0.0,0.0,85.0,0.0,12.5189418792725,0.0,0.0,134.0,0.0,,352.085113525391,0.0,0.0,0.0,351.712280273438,,0.771980822086334,12.4082860946655,0.333333343267441,0.0,0.0,373.659515380859,10.4906749725342,0.5,0.0,310.049987792969,0.0,332.0087890625,0.0,0.0,0.0,234.012908935547,4.32192802429199,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.65096366405487,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,5.87120962142944,76.75,,0.0,3.10312223434448,0.0,0.0,,0.0,0.120710678398609,1.88195192813873,0.0,1.0,0.0,0.0,1.06651949882507,2.0,0.157817542552948,1.0,3.0,0.0158113874495029,0.493277877569199,-0.112798593938351
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0,0.0,1.5738000869751,0.479032725095749,0.0,0.00808273255825043,0.0,1.63432478904724,0.183215394616127,0.0,0.00743920495733619,0.0,2.11185693740845,0.0505410879850388,46.0,1.65096366405487,-0.039257850497961,0.0,1.0,0.0,0.559739589691162,0.0,0.0,5.85380077362061,0.0,0.490197271108627,0.0,0.502622425556183,0.0,0.0,0.0,8.10000038146973,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.40828394889832,0.0,0.0,0.0,1.0,1.99111115932465,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0477660782635212,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,0.0,4.73638200759888,0.675528645515442,0.0,4.04189395904541,0.0,3.28412985801697,0.0,0.0,0.0,0.16666667163372,0.0,2.02984499931335,0.0,1.65096366405487,1.0,1.56730246543884,0.0,0.0,11.1344566345215,0.0,0.786590874195099,0.0,0.0,10.8303689956665,0.0,0.5,0.232307806611061,0.0,88.0,0.0,13.9965543746948,0.0,0.0,117.0,0.0,0.0,493.006164550781,3.0,0.0,0.0680413842201233,535.625183105469,0.0,0.792839884757996,13.1627397537231,0.0,0.0,0.184195280075073,676.755126953125,6.8303689956665,0.0,0.0,351.019989013672,0.0,562.710083007812,0.0,0.0,0.0,251.54670715332,4.32192802429199,0.0,0.0,2.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,1.94416129589081,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,6.21764945983887,35.25,0.0,0.0,3.1390814781189,0.0,0.0,0.0,0.0,0.295712292194366,2.22251844406128,0.0,0.0,0.0,0.0,1.4769674539566,1.0,0.16592912375927,0.0,0.0,0.0481125228106976,0.775159418582916,-0.0918105766177177
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0170103460550308,0.0,3.12545800209045,0.832979381084442,0.0,-0.0790661796927452,0.0,3.51371598243713,0.288463473320007,0.0,0.168839812278748,0.0,4.50476217269897,0.19760462641716,76.0,3.30917620658875,-0.107814475893974,0.0,2.0,1.0,1.03552746772766,0.0,0.0,6.24414920806885,0.0,1.05181860923767,1.48550200462341,1.09878897666931,0.0,0.0,0.0,14.0625,0.0,0.0,0.0,0.0,0.0,0.0,,6.07438039779663,0.0,0.0,0.0,1.0,4.42361116409302,0.0,0.0277777779847383,0.816496610641479,0.0,0.0,0.0,0.0428372696042061,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,12.1817979812622,0.0,0.0,0.0,7.45352554321289,1.74740028381348,0.0,7.00832557678223,0.20412415266037,5.00595092773438,0.0,0.0,0.0,0.492799282073975,0.0,3.30219078063965,0.0,0.793700516223907,0.0,2.51620221138,0.144337564706802,1.39247667789459,26.0361614227295,1.0,1.13288927078247,0.0,0.0,19.6121978759766,0.0,0.5,0.835861206054688,0.0,236.0,0.0,29.334680557251,0.0,1.0,468.0,0.0,0.0,855.650634765625,2.0,0.0,0.0833333358168602,941.813537597656,,0.757385015487671,28.7770557403564,0.0,0.333333343267441,0.142258897423744,1228.58508300781,20.6121978759766,0.0,0.0,721.039978027344,0.0,1113.06481933594,0.0,0.0,0.0,891.785461425781,5.0,0.0,0.0,3.0,0.814325273036957,0.0,0.0,0.0,0.0,1.0,3.27931785583496,0.0,0.0,0.0,2.30619406700134,0.0,1.88988161087036,0.0,0.0,0.0,6.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3751459121704,35.5299987792969,0.0,0.0,5.45059251785278,0.0,0.0,,0.0,0.956938564777374,4.22319841384888,1.0,0.0,0.102062076330185,0.0,2.20563387870789,4.0,0.446959018707275,0.0,1.0,0.0756873562932014,1.26981544494629,-0.230215713381767
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.492799282073975,0.697569608688354,0.0,0.0289573762565851,0.0,0.594861328601837,0.466643810272217,0.0,-0.0211942940950394,1.0,0.492799282073975,0.231685176491737,48.0,9.65811824798584,-0.00434269802644849,,0.0,0.0,0.182246178388596,0.0,0.0,0.0,0.0,0.207735031843185,0.0,0.182246178388596,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,,10.0833330154419,0.0,0.0,0.0,1.0,8.33333301544189,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,12.0,0.0,0.0,0.0,,0.0,9.94131088256836,0.0,,0.0,6.34606504440308,0.20412415266037,0.0,4.26583766937256,0.0,3.009202003479,0.0,0.0,,0.0,0.0,1.91861128807068,,0.0,0.0,1.18972265720367,0.0,0.0,14.4944448471069,0.0,0.82887876033783,0.0,0.0,13.2458248138428,0.0,0.5,0.450523793697357,0.0,174.0,0.0,13.218207359314,0.0,0.0,314.0,0.0,,570.298889160156,0.0,0.0,0.0,562.29638671875,,0.507854998111725,13.3289251327515,0.0,0.0,0.0,567.144653320312,12.3289251327515,0.0,0.0,1000.03002929688,0.0,537.389099121094,0.0,0.0,0.0,474.413299560547,4.70043992996216,0.0,0.0,2.0,0.100000001490116,0.0,0.0,0.0,0.0,1.0,3.94930672645569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,8.95952987670898,32.6699981689453,,0.0,5.42924308776855,0.0,0.0,,0.0,0.100000001490116,3.44952630996704,0.0,1.0,0.0,0.0,2.15503239631653,4.0,0.0583857148885727,1.0,8.0,0.0,1.28208804130554,-0.0322742648422718
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,0.0,1.47827804088593,0.447884202003479,0.0,-0.0168144591152668,0.0,1.55802857875824,0.123998917639256,0.0,-0.00374627718701959,0.0,2.07593297958374,0.0157485194504261,42.0,1.65096366405487,-0.010968217626214,0.0,0.0,1.0,0.571411728858948,0.0,0.0,5.85380077362061,0.0,0.458181768655777,0.0,0.517970085144043,0.0,0.0,0.0,7.11111116409302,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0550550147891045,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,0.0,4.19837713241577,0.760079681873322,0.0,3.87279200553894,0.0,2.86036610603333,0.0,0.0,0.0,0.16666667163372,0.0,1.81676292419434,0.0,1.65096366405487,0.0,1.33160018920898,0.0,0.0,17.4327297210693,0.0,0.504473328590393,0.0,0.0,11.2841081619263,0.0,0.400000005960464,0.0680413842201233,0.0,67.0,0.0,16.5682163238525,0.0,0.0,84.0,0.0,0.0,498.368713378906,3.0,0.25,0.0680413842201233,541.586669921875,0.0,0.608439147472382,17.0104885101318,0.0,0.0,0.20412415266037,677.832336425781,6.64409589767456,0.0,0.0,184.029998779297,0.0,513.872619628906,0.0,0.0,0.0,178.294006347656,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5206446647644,52.0400009155273,0.0,0.0,2.88233089447021,0.0,0.0,0.0,0.0,0.343221783638,2.18815040588379,0.0,0.0,0.0,0.0,1.3642612695694,0.0,0.0609119385480881,0.0,0.0,0.0545544736087322,0.679777145385742,-0.0117154391482472
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,0.0,1.47827804088593,0.377514511346817,0.0,-0.0638048350811005,0.0,1.55802857875824,0.109779573976994,0.0,0.0323517434298992,0.0,2.07593297958374,0.00481125246733427,42.0,1.65096366405487,0.00304809585213661,0.0,0.0,0.0,0.381371676921844,0.0,0.0,5.85380077362061,0.0,0.356103539466858,0.0,0.367550253868103,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.333333343267441,0.0240562614053488,0.0,0.0,0.0,0.0,0.0455728359520435,0.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,0.0,4.19837713241577,0.760079681873322,0.0,3.87279200553894,0.0,2.86036610603333,0.0,0.0,0.0,0.16666667163372,0.0,1.81676292419434,0.0,1.65096366405487,1.0,1.33160018920898,0.0,0.0,10.5489377975464,0.0,0.504473328590393,0.0,0.0,9.66418361663818,0.0,0.400000005960464,0.0680413842201233,0.0,67.0,0.0,13.3283681869507,0.0,0.0,84.0,0.0,0.0,392.791473388672,3.0,0.0,0.0680413842201233,425.86669921875,0.0,0.691861689090729,12.1028366088867,0.0,0.0,0.20412415266037,532.6435546875,4.99627590179443,0.0,0.0,217.020004272461,0.0,401.422637939453,0.0,0.0,0.0,141.229187011719,4.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.12647819519043,40.4599990844727,0.0,0.0,2.68524742126465,0.0,0.0,0.0,0.0,0.295766115188599,1.99216866493225,0.0,0.0,0.0,0.0,1.13091611862183,1.0,0.122534051537514,0.0,0.0,0.0166666675359011,0.633467674255371,-0.0269777867943048
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,0.0,0.577350258827209,0.0,0.0,0.371464520692825,0.0,0.288675129413605,0.0,0.0,-0.193221598863602,0.0,0.0,0.0,20.0,0.0,0.0346191860735416,0.0,2.0,0.0,0.215165734291077,0.0,0.0,0.0,0.0,0.107582867145538,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,2.80806040763855,0.288675129413605,0.0,1.92166829109192,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,13.9738206863403,0.0,0.0,0.0,0.0,12.9699382781982,0.0,0.5,0.0,0.0,29.0,0.0,10.481086730957,0.0,0.0,31.0,0.0,0.0,59.896915435791,0.0,0.0,0.0,51.3635177612305,0.0,,5.32836771011353,0.0,0.5,0.0,46.7160263061523,1.0,0.0,0.0,91.0400009155273,0.0,35.2940368652344,0.0,0.0,0.0,11.3944225311279,3.58496260643005,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80588388442993,35.5299987792969,0.0,0.0,2.75298833847046,0.0,0.0,0.0,0.0,0.107582867145538,2.08156394958496,0.0,0.0,0.0,0.0,1.05409252643585,0.0,0.465965896844864,0.0,0.0,0.0,0.263523131608963,-0.445845037698746
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0,0.0,2.91859745979309,1.25660073757172,1.0,0.120791390538216,0.0,4.43170309066772,0.641829133033752,0.0,-0.0433683693408966,1.0,6.00079965591431,0.386049062013626,92.0,8.56995296478271,0.0065618297085166,0.0,0.0,0.0,1.01941025257111,0.0,0.0,11.1945810317993,0.0,1.24023616313934,0.0,1.33216655254364,0.0,0.0,0.0,12.055401802063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.93827152252197,0.0,0.0279508493840694,0.0,0.800000011920929,2.29072308540344,0.0,0.121272623538971,0.0,0.0,0.0,0.0,0.122438780963421,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,11.8280630111694,0.0,0.0,0.0,8.25401973724365,1.06423509120941,0.0,7.46725940704346,0.0,6.65260791778564,0.0,0.0,0.0,0.366024911403656,0.0,5.38661098480225,0.0,4.20685720443726,2.0,4.36996603012085,0.0,0.0,18.4399528503418,0.0,2.74220037460327,0.0,0.0,20.3294811248779,0.0,0.444444447755814,2.03851056098938,0.0,260.0,0.0,29.2708778381348,0.0,0.0,504.0,0.0785674229264259,0.0,1137.26000976562,4.0,0.0,0.438349395990372,1344.49487304688,0.0,0.92533951997757,28.0218410491943,0.70710676908493,0.0,0.597037613391876,1904.68029785156,20.5232849121094,0.5,0.0,689.039978027344,0.0,1751.86865234375,0.0,0.0,0.0,1277.12622070312,5.08746290206909,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.2141900062561,0.0,0.0,0.0,1.67081260681152,0.0,0.0,0.0,0.0,0.0,7.0,0.0,1.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,9.43587875366211,,0.0,0.0,5.40294170379639,0.0,0.5,0.0,1.0,0.454823195934296,3.99037456512451,2.0,0.816496610641479,0.0,0.0,2.90826559066772,0.0,0.212785378098488,0.0,0.0,0.102437242865562,1.91006326675415,-0.186243087053299
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,0.0,0.492799282073975,0.14720219373703,0.0,-0.0140302442014217,,0.679412364959717,0.0288675129413605,0.0,0.0263093709945679,1.0,0.492799282073975,0.0,32.0,2.94168281555176,-0.0614690110087395,,0.0,0.0,0.169270530343056,0.0,0.0,0.0,0.0,0.165710180997849,0.0,0.0767015442252159,0.0,1.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.125,0.0,0.0,0.0,1.0,4.5,0.200000002980232,0.0,0.0,0.0,0.0,,0.0,0.0,,8.0,0.0,1.0,1.0,,0.0,7.11288404464722,0.0,,,4.34606504440308,0.20412415266037,0.0,2.85162401199341,0.0,1.9711971282959,0.0,,,0.0,,1.3690824508667,,0.0,0.0,0.696923434734344,0.0,0.0,11.2689142227173,0.0,0.144337564706802,0.0,,9.57791614532471,,0.5,0.0,0.0,70.0,0.0,9.5502986907959,0.0,0.0,102.0,0.0,,305.950317382812,0.0,0.0,0.0,299.064056396484,,0.811522126197815,9.71620559692383,0.0,0.0,0.0,298.774353027344,8.71592712402344,0.0,,252.039993286133,0.0,260.382659912109,0.0,0.0,0.0,187.0068359375,4.16992521286011,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.59054148197174,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,5.15566635131836,52.9000015258789,,0.0,2.64775395393372,0.0,0.0,,0.0,0.100000001490116,1.5065621137619,1.0,1.0,0.0,0.0,0.813432455062866,3.0,0.15898697078228,1.0,3.0,0.0,0.429899424314499,-0.0607579573988914
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,-0.00624010059982538,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,2.25,0.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.479999989271164,0.0,0.0,0.0,1.0,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.99156379699707,0.0,0.0,0.0,1.89384686946869,0.288675129413605,0.0,1.68252193927765,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.77446889877319,0.0,0.0,0.288675129413605,0.0,4.66418409347534,0.0,0.5,0.0,0.0,13.0,0.288675129413605,2.33209204673767,0.0,0.0,8.0,0.0,0.0,86.3492736816406,0.0,0.0,0.0,88.6049194335938,0.0,0.937525689601898,0.0,0.0,0.0,0.0,39.8453102111816,0.0,0.0,0.0,88.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,2.69270539283752,12.5299997329712,0.0,0.0,1.50997591018677,0.0,0.0,0.0,0.0,0.16666667163372,1.1439505815506,0.0,0.0,0.0,0.0,0.333333343267441,2.0,0.174877882003784,0.0,1.0,0.0,0.0,-0.0811988413333893
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,0.0,1.49578189849854,0.271625280380249,0.0,-0.267679393291473,0.0,1.29337978363037,0.15661033987999,0.0,0.0928576365113258,0.0,0.990630388259888,0.060089573264122,48.0,0.5,0.0839372277259827,0.0,0.0,0.0,0.323325574398041,0.0,0.0,2.94168281555176,0.0,0.209671139717102,0.0,0.136489242315292,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.50887584686279,0.0,0.0,0.0,1.0,6.25,1.25230741500854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,9.56047821044922,0.0,0.0,0.0,5.57458591461182,0.879652798175812,0.0,4.68756675720215,0.0,3.05629539489746,0.0,0.0,0.0,0.16666667163372,0.0,1.53496146202087,0.0,1.10520946979523,0.0,0.740630388259888,0.0,0.0,15.8178520202637,0.0,0.571272253990173,0.0,0.0,13.0482978820801,0.0,0.5,0.280420333147049,0.0,135.0,0.0,16.0445728302002,0.0,0.0,237.0,0.0,0.0,409.241455078125,0.0,0.0,0.0,417.469879150391,0.0,0.963523209095001,16.3720760345459,0.0,0.0,0.0,459.213470458984,11.6841993331909,0.0,0.0,397.059997558594,0.0,392.070343017578,0.0,0.0,0.0,297.049468994141,4.58496236801147,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.70710676908493,0.0,0.0,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,6.72705125808716,98.9899978637695,0.0,0.0,3.46353673934937,0.0,0.25,0.0,1.0,0.31641349196434,2.4192852973938,0.0,0.0,0.0,0.0,1.17957162857056,4.0,0.468659460544586,1.0,2.0,0.0210818517953157,0.571741819381714,-0.0817853286862373
-InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.0,1.0,2.72668361663818,0.666770100593567,0.0,-0.0896420702338219,0.0,3.53570580482483,0.272777885198593,1.0,0.213913664221764,1.0,3.72042369842529,0.140730574727058,86.0,2.10257887840271,-0.0499969944357872,0.0,0.0,0.0,0.635553658008575,0.0,0.0,5.89347696304321,0.0,0.745633065700531,0.0,0.56187242269516,0.0,1.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0748455226421356,0.0,1.0,3.48444437980652,0.550321221351624,0.112196035683155,0.793700516223907,0.0,0.0,0.0,0.0852115377783775,0.0,0.0,20.0,0.0,1.0,0.0,0.0,0.16666667163372,12.4138488769531,0.0,0.0,0.0,8.05855083465576,1.39516818523407,0.0,7.57446479797363,0.0,5.75431346893311,0.0,0.0,0.0,0.284517794847488,0.0,4.50595331192017,0.0,1.55034387111664,0.0,2.8917977809906,0.0,0.0,21.5378284454346,0.0,1.75651609897614,0.0,0.0,21.4603080749512,0.0,0.5,1.01843369007111,0.0,280.0,0.0,30.784797668457,0.0,0.0,580.0,0.214076176285744,0.0,770.659240722656,2.0,0.0,0.411866188049316,879.804382324219,0.0,0.85552591085434,25.3413372039795,0.0,0.0,0.523541152477264,1178.69421386719,19.5431289672852,0.0,0.0,512.080017089844,0.0,882.791687011719,0.0,0.0,0.0,707.06787109375,5.08746290206909,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.822267234325409,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,8.97732067108154,107.150001525879,0.0,0.0,4.88540649414062,0.0,0.333333343267441,0.0,0.0,0.456020027399063,3.5379114151001,2.0,1.33748066425323,0.0,0.0,2.12078309059143,2.0,0.448953568935394,2.0,1.0,0.0229262411594391,1.37161183357239,-0.234938621520996
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,0.0,0.741581618785858,0.162909939885139,2.0,0.204133242368698,0.0,1.09341299533844,0.0372678004205227,0.0,-0.158524662256241,0.0,1.02022004127502,0.0,36.0,1.0,0.0489036701619625,0.0,0.0,0.0,0.110381416976452,0.0,0.0,2.14913988113403,0.0,0.108120687305927,0.0,0.0786290466785431,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.0,0.0,0.333333343267441,1.79999995231628,0.25,0.0166666675359011,0.0,0.0,0.0,0.0,0.01490711979568,0.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,0.0,3.78769373893738,0.577350258827209,0.0,3.37694931030273,0.0,2.19858479499817,0.0,0.0,0.0,0.0,0.0,1.73736357688904,0.0,0.5,0.0,0.971404492855072,0.0,0.0,10.2689142227173,0.0,0.451184451580048,0.0,0.0,9.32892513275146,0.0,0.25,0.0,0.0,54.0,0.0,12.6848487854004,0.0,0.0,61.0,0.0,0.0,256.152801513672,2.0,0.0,0.0833333358168602,272.081604003906,0.0,0.46042075753212,8.66073799133301,0.0,0.0,0.16666667163372,321.343566894531,4.66002702713013,0.0,0.0,88.0400009155273,0.0,214.64208984375,0.0,0.0,0.0,70.2988433837891,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,3.94355487823486,66.2399978637695,0.0,0.0,1.99824130535126,0.0,0.5,0.0,0.0,0.102456383407116,1.21483957767487,2.0,0.0,0.0,0.0,0.628162145614624,0.0,0.276294201612473,0.0,0.0,0.0,0.33919283747673,-0.232659354805946
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.0,0.0,1.513019323349,0.763243794441223,1.0,0.0438708811998367,0.0,1.67341959476471,0.390224277973175,0.0,-0.0698045045137405,1.0,1.74270904064178,0.211878970265388,66.0,7.29830408096313,0.0187144260853529,0.0,0.0,0.0,0.537357211112976,0.0,0.0,6.55071020126343,0.0,0.529394805431366,0.0,0.471258908510208,0.0,0.0,0.0,13.0666666030884,0.0,0.0,0.0,0.0,0.0,0.0,,7.30246925354004,0.0,0.0,0.0,1.0,5.03999996185303,0.142857149243355,0.0248451996594667,0.0,0.0,0.0,0.0,0.0143443830311298,0.0,0.0,17.0,0.0,1.0,0.0,0.0,0.0,11.0960121154785,0.0,0.0,0.0,7.23638200759888,0.6910440325737,0.0,5.81969785690308,0.0,4.50788068771362,0.0,0.0,0.0,0.117851130664349,0.0,2.93131685256958,0.0,1.0,1.0,2.04615592956543,0.0,0.0,17.6289024353027,0.0,1.13496792316437,0.0,0.0,16.9102878570557,0.0,0.5,0.731604814529419,0.0,231.0,0.0,20.0485763549805,0.0,0.0,434.0,0.0,0.0,704.692260742188,1.0,0.0,0.102062076330185,756.7998046875,,0.730902850627899,19.3252010345459,0.0,0.0,0.0589255653321743,897.245544433594,15.0482978820801,0.0,0.0,690.049987792969,0.0,812.446166992188,0.0,0.0,0.0,616.867553710938,4.90689039230347,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.38399720191956,0.0,0.0,0.0,0.365148365497589,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,8.70517444610596,65.7900009155273,0.0,0.0,4.86155271530151,0.0,0.125,,0.0,0.328933507204056,3.4072904586792,2.0,0.755928933620453,0.0,0.0,2.16785454750061,1.0,0.221764966845512,1.0,3.0,0.0304290316998959,1.29403209686279,-0.105050474405289
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,0.0,1.0,0.1875,0.0,0.25616443157196,0.0,1.99578189849854,0.0703125,0.0,-0.228743344545364,0.0,1.74740028381348,0.0,42.0,0.0,0.0794921293854713,0.0,0.0,0.0,0.1875,0.0,0.0,0.0,0.0,0.234375,0.0,0.1640625,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.0,0.0,0.333333343267441,2.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0234375,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,0.0,4.18154048919678,0.866025388240814,0.0,4.02262210845947,0.0,2.41421365737915,0.0,0.0,0.0,0.0,0.0,2.34933519363403,0.0,1.5,0.0,0.985598564147949,0.0,0.0,11.1599283218384,0.0,0.696923434734344,0.0,0.0,10.4956674575806,0.0,0.25,0.0,0.0,63.0,0.0,15.2398920059204,0.0,0.0,84.0,0.0,0.0,408.964691162109,0.0,0.75,0.0680413842201233,444.217102050781,0.0,0.566714465618134,10.4956674575806,3.57165241241455,0.0,0.20412415266037,554.723510742188,8.15992832183838,0.0,0.0,153.059997558594,0.0,399.012634277344,0.0,0.0,0.0,196.642059326172,4.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.5,107.639999389648,0.0,0.0,2.25,0.0,1.5,0.0,3.0,0.1875,1.5,0.0,0.0,0.0,0.0,0.75,0.0,0.224194183945656,0.0,0.0,0.0,0.46875,-0.219010308384895
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0,0.0,3.29127097129822,2.26565742492676,0.0,0.00576782831922174,0.0,5.60223436355591,1.29986035823822,0.0,-0.0591857060790062,0.0,8.64026355743408,0.719668924808502,90.0,3.96540641784668,0.0498686246573925,0.0,0.0,0.0,1.81319415569305,0.0,0.0,8.77423095703125,0.0,2.75430274009705,0.0,3.79187703132629,0.0,0.0,0.0,11.1111106872559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.03292179107666,0.0,0.0416666679084301,0.0,0.75,1.67521369457245,0.0,0.151780605316162,0.0,0.0,0.0,0.0,0.310428500175476,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,11.2840929031372,0.0,0.0,0.0,7.68154048919678,1.21379792690277,0.0,7.23468542098999,0.0,6.5051121711731,0.0,0.0,0.0,0.451980829238892,0.0,5.64928913116455,0.0,10.8793230056763,1.0,4.66413497924805,0.0,0.0,17.079963684082,2.0,3.25181150436401,0.0,0.0,18.8309268951416,0.0,0.428571432828903,2.19213104248047,0.0,193.0,0.0,28.6894702911377,0.0,0.0,380.0,0.0785674229264259,0.0,1230.45788574219,2.0,0.0,0.33052721619606,1498.69592285156,0.0,0.672187089920044,29.8280372619629,0.70710676908493,0.0,0.722711324691772,2247.361328125,24.7170867919922,0.0,0.0,985.030029296875,0.0,2175.35107421875,0.0,0.0,0.0,1634.92407226562,5.0,0.0,0.0,2.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,1.53652906417847,0.0,0.0,0.0,5.373779296875,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,4.0,0.0,2.0,1.0,0.0,0.0,4.0,9.61880207061768,,0.0,0.0,5.88675117492676,0.0,0.25,0.0,2.0,0.753454327583313,4.91851806640625,1.0,0.0,0.0,0.0,3.9448356628418,2.0,0.133231282234192,0.0,0.0,0.217503532767296,3.04431939125061,-0.0559592358767986
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.0,0.214285716414452,0.0,-3.27980269503314e-05,0.0,0.0,0.0,0.0,0.0264205373823643,0.0,0.0,0.0,18.0,3.96540641784668,-0.0490519925951958,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.666666686534882,5.33333349227905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,2.91421365737915,0.0,0.0,1.70710682868958,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.25,0.0,0.0,21.4255065917969,0.0,0.0,0.0,0.0,8.90347480773926,0.0,0.400000005960464,0.0,0.0,38.0,0.0,7.90347480773926,0.0,0.0,35.0,0.0,0.0,264.469085693359,0.0,0.0,0.0,232.870346069336,0.0,0.693940103054047,6.90347480773926,0.0,0.0,0.0,181.012573242188,5.90347480773926,0.0,0.0,91.0199966430664,0.0,128.393676757812,0.0,0.0,0.0,76.0479736328125,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83670091629028,0.0,0.0,0.0,2.7533974647522,0.0,0.0,0.0,0.0,0.0,1.39722466468811,0.0,0.0,0.0,0.0,0.701189160346985,2.0,0.0981695801019669,0.0,2.0,0.0,0.377964466810226,-0.0503204874694347
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.0,0.0,4.41393709182739,1.6879974603653,0.0,-0.0874064490199089,0.0,6.14398670196533,1.07222962379456,0.0,0.019843515008688,0.0,8.66603755950928,0.588896930217743,94.0,2.40685200691223,0.0243219211697578,0.0,0.0,6.0,2.91528964042664,0.0,0.0,12.0374526977539,0.0,3.50480699539185,0.0,4.28313064575195,0.0,0.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.55102062225342,0.0,0.0,0.0,0.800000011920929,2.65927982330322,0.0,0.0416666679084301,0.0,0.0,0.0,0.0,0.162570014595985,0.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,13.447229385376,0.0,0.0,0.0,8.43042850494385,1.51337039470673,0.0,7.87344455718994,0.0,7.26514530181885,0.0,0.0,0.0,0.707078158855438,0.0,4.9864706993103,0.0,11.2405834197998,2.0,3.66940259933472,0.0,0.0,64.2765197753906,0.0,2.53572559356689,0.0,0.0,30.7104244232178,0.0,0.444444447755814,1.55219924449921,0.0,256.0,0.0,51.4208488464355,0.0,0.0,569.0,0.0,0.0,1673.72607421875,8.0,0.0,0.111111111938953,1970.56506347656,0.0,0.752074420452118,90.1753387451172,0.0,0.0,0.397483348846436,2789.22241210938,62.8463554382324,0.0,0.0,223.059997558594,0.0,2886.52734375,0.0,0.0,0.0,2137.94921875,5.16992521286011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,13.1127614974976,0.0,0.0,0.0,6.97304725646973,0.0,0.0,0.0,0.0,1.03861105442047,5.77207946777344,0.0,0.0,0.0,0.0,4.94773864746094,0.0,0.174161672592163,0.0,0.0,0.448956191539764,2.74230694770813,-0.0236948952078819
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.866025388240814,0.694594323635101,0.0,-0.0415356457233429,0.0,1.18728744983673,0.21729202568531,0.0,-0.00281815812923014,0.0,1.33742988109589,0.114548899233341,66.0,12.7378730773926,0.00767384842038155,0.0,0.0,0.0,0.238799259066582,0.0,0.0,7.16293048858643,0.0,0.259384572505951,0.0,0.236179545521736,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77777767181396,0.0,0.0,0.0,0.800000011920929,3.59183669090271,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0286887660622597,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,9.63998222351074,0.0,0.0,0.0,6.94948959350586,0.40824830532074,0.0,5.58542203903198,0.0,4.43265295028687,0.0,0.0,0.0,0.0,0.0,3.42303419113159,0.0,0.333333343267441,0.0,2.70790815353394,0.0,0.0,14.7199764251709,0.0,1.28445708751678,0.0,0.0,15.6923589706421,0.0,0.444444447755814,0.870790839195251,0.0,212.0,0.0,18.9971122741699,0.0,0.0,343.0,0.0,0.0,724.2197265625,2.0,0.0,0.20412415266037,789.3232421875,0.0,0.623846888542175,16.3294811248779,0.0,0.0,0.144337564706802,946.122192382812,10.9971113204956,0.0,0.0,443.019989013672,0.0,786.245300292969,0.0,0.0,0.0,535.936096191406,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,7.66792964935303,24.7199993133545,0.0,0.0,4.46858072280884,0.0,1.0,0.0,0.0,0.149071201682091,2.871098279953,0.0,0.0,0.0,0.0,1.79332733154297,0.0,0.0671116709709167,2.0,0.0,0.0,1.10479164123535,0.000355407071765512
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.0,0.0,1.83813297748566,1.68254327774048,0.0,-0.101993225514889,0.0,2.53463435173035,0.754867374897003,0.0,0.203186631202698,1.0,3.28742074966431,0.424824833869934,98.0,19.996166229248,-0.0878813937306404,0.0,1.0,1.0,1.02442514896393,0.0,0.0,11.8647785186768,0.0,1.22328150272369,0.0,1.46049082279205,0.0,0.0,0.0,17.3553714752197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.90397834777832,0.0,0.0,0.0,1.0,6.328125,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0357750318944454,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,14.9160032272339,0.0,0.0,0.0,10.2920246124268,0.810617208480835,0.0,8.34716320037842,0.0,6.58003330230713,0.0,0.0,0.0,0.117851130664349,0.0,5.06657266616821,0.0,0.793700516223907,1.0,4.03001117706299,0.0,0.0,29.8472099304199,0.0,2.12191319465637,0.0,0.0,25.1144771575928,0.0,0.5,1.40283596515656,0.0,406.0,0.0,30.6127548217773,0.0,0.0,1046.0,0.0,0.0,1308.46594238281,2.0,0.0,0.20412415266037,1435.625,0.0,0.632685244083405,30.3243846893311,0.0,0.0,0.144337564706802,1773.15185546875,28.3983058929443,0.0,0.0,1516.03002929688,0.0,1732.89318847656,0.0,0.0,0.0,1542.24584960938,5.39231729507446,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.95595955848694,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,1.0,13.1686353683472,12.4700002670288,0.0,0.0,7.84575653076172,0.0,0.0,0.0,0.0,0.497566133737564,5.4960994720459,0.0,0.0,0.0,0.0,3.62700366973877,5.0,0.291793048381805,0.0,4.0,0.0912870913743973,2.43783378601074,-0.149667173624039
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0294627826660872,0.0,2.42532134056091,0.0589255653321743,0.0,0.0748017728328705,0.0,1.35882472991943,0.0,0.0,-0.0572047531604767,0.0,0.288675129413605,0.0,36.0,0.0,0.0,0.0,1.0,0.0,0.923733294010162,0.0,0.0,0.5,0.0,0.478695034980774,1.0,0.0589255653321743,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,1.0,0.0,0.0721687823534012,0.0,1.23966944217682,0.0,0.173800349235535,0.0,0.5,0.666666686534882,0.0,0.131094351410866,0.5,0.0,0.0,0.0,0.0294627826660872,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,5.49156379699707,0.0,0.0,0.0,3.12782716751099,1.2546010017395,0.0,3.42830395698547,0.20412415266037,2.55574822425842,0.0,0.0,0.0,0.492799282073975,0.0,0.866025388240814,0.0,0.0,0.0,0.288675129413605,0.144337564706802,1.0,8.54893779754639,0.0,0.0,0.0,0.0,7.99627590179443,0.0,0.333333343267441,0.0,0.0,35.0,0.144337564706802,10.4386529922485,0.0,1.0,40.0,0.433012694120407,0.0,239.955505371094,0.0,0.0,0.433012694120407,266.517852783203,0.0,0.693903207778931,6.66045999526978,0.0,0.0,0.144337564706802,297.67236328125,0.0,0.0,0.0,183.020004272461,0.0,127.645317077637,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.52360343933105,26.2999992370605,0.0,0.0,2.30047678947449,0.0,0.0,0.0,0.0,0.998773455619812,2.46001601219177,1.0,0.0,0.176776692271233,0.0,1.11669290065765,3.0,0.272739320993423,0.0,1.0,0.100592233240604,0.347600698471069,-0.153966680169106
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,,0.0,0.222222223877907,,0.0,,0.0,0.0,,0.0,,0.0,0.0,24.0,9.12546539306641,0.0,,,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,4.16666650772095,0.0,,0.0,0.0,,0.0,,2.22222232818604,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0370370373129845,0.0,,,,0.0,,,3.0,,,0.0,,0.0,4.24264049530029,0.0,,,3.0,0.0,,2.12132024765015,0.0,1.5,0.0,,,0.0,,1.06066012382507,,0.0,0.0,0.75,0.0,0.0,6.0,0.0,0.0,0.0,,6.0,,0.0,0.0,0.0,36.0,0.0,6.0,0.0,0.0,27.0,0.0,,233.878387451172,0.0,0.0,0.125,233.878387451172,,0.282414197921753,3.0,0.0,0.0,0.0,233.878387451172,0.0,0.0,,114.0,,116.939193725586,0.0,,,0.0,3.58496260643005,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,6.0,,0.0,0.0,,,0.0,3.46410155296326,0.0,,,2.0,0.0,0.0,,,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,,0.0,0.0,0.38490018248558,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,0.0,0.0,3.95173740386963,0.0,0.5,0.0,0.0,6.0,0.0,2.95173740386963,0.0,0.0,4.0,0.0,0.0,81.0053176879883,0.0,0.0,0.0,56.6020469665527,0.0,0.716221928596497,0.0,0.0,0.0,0.0,23.3460159301758,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,0.0,1.06290197372437,0.0,0.0,0.0,0.0,0.0,0.462910056114197,2.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,0.0,0.0,-0.0112892696633935
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,-0.00154212629422545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,0.0,0.0,7.65267562866211,0.0,0.5,0.0,0.0,6.0,0.0,6.65267562866211,0.0,0.0,4.0,0.0,0.0,114.287864685059,0.0,0.0,0.0,79.9560928344727,0.0,0.793355107307434,0.0,0.0,0.0,0.0,32.428466796875,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.24841809272766,0.0,1.0,0.0,1.5421416759491,0.0,0.0,0.0,0.0,0.0,0.801783740520477,2.0,0.0,0.0,0.0,0.0,0.0,0.0164902284741402,0.0,0.0,0.0,0.0,-0.00670298840850592
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,0.816496610641479,0.59917026758194,0.0,-0.00233003846369684,0.0,0.760079681873322,0.125988155603409,0.0,-0.00136178592219949,0.0,1.13807117938995,0.0,36.0,3.30192732810974,-0.0231314580887556,0.0,0.0,2.0,0.436435788869858,0.0,0.0,5.65685415267944,0.0,0.344206035137177,0.0,0.499412149190903,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51999998092651,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0629940778017044,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,5.98312759399414,0.0,0.0,0.0,3.78769373893738,0.577350258827209,0.0,3.3650438785553,0.0,2.30453038215637,0.0,0.0,0.0,0.0,0.0,1.4267463684082,0.0,0.333333343267441,0.0,1.30473780632019,0.0,0.0,23.4255065917969,0.0,0.333333343267441,0.0,0.0,11.9034748077393,0.0,0.400000005960464,0.0,0.0,58.0,0.0,17.8069496154785,0.0,0.0,62.0,0.0,0.0,452.600219726562,2.0,0.0,0.0833333358168602,480.79052734375,0.0,0.551628649234772,14.8069496154785,0.0,0.0,0.16666667163372,564.630737304688,5.90347480773926,0.0,0.0,88.0199966430664,0.0,375.508026123047,0.0,0.0,0.0,101.468994140625,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.57718801498413,0.0,0.0,0.0,2.95526051521301,0.0,0.0,0.0,0.0,0.377964466810226,2.30930733680725,0.0,0.0,0.0,0.0,1.30749583244324,0.0,0.0509229935705662,0.0,0.0,0.0,0.681525647640228,-0.0152897946536541
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,3.64273452758789,1.00110292434692,0.0,-0.0946522802114487,0.0,4.97606754302979,0.45367643237114,0.0,-0.0473261401057243,0.0,7.01965713500977,0.120535716414452,60.0,0.0,3.46944695195361e-18,0.0,0.0,6.0,2.77899146080017,0.0,0.0,0.0,0.0,3.65978360176086,0.0,4.78164720535278,0.0,0.0,0.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.3950617313385,0.0,0.0,0.0,0.25,1.5625,0.0,0.015625,0.0,0.0,0.0,0.0,0.106302507221699,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,0.0,5.46410179138184,1.15470051765442,0.0,5.154700756073,0.0,4.97606754302979,0.0,0.0,0.0,0.666666686534882,0.0,2.87293410301208,0.0,9.12546539306641,0.0,1.65868926048279,0.0,0.0,58.2765197753906,0.0,0.829344630241394,0.0,0.0,23.7104244232178,0.0,0.200000002980232,0.222222223877907,0.0,102.0,0.0,41.4208488464355,0.0,0.0,174.0,0.0,0.0,1112.02917480469,6.0,0.0,0.0370370373129845,1287.06384277344,0.0,0.374626159667969,90.6973724365234,0.0,0.0,0.222222223877907,1797.39135742188,69.986946105957,0.0,0.0,12.0600004196167,0.0,1744.31628417969,0.0,0.0,0.0,845.620544433594,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.80336093902588,0.0,0.0,0.0,4.90168046951294,0.0,0.0,0.0,0.0,0.85042005777359,4.15168046951294,0.0,0.0,0.0,0.0,4.0044116973877,0.0,0.189304560422897,0.0,0.0,0.482142865657806,2.00220584869385,-3.46944695195361e-18
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,-0.00407429318875074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.13445711135864,0.0,0.0,0.0,0.0,3.49827718734741,0.0,0.5,0.0,0.0,9.0,0.0,4.0517430305481,0.0,0.0,9.0,0.0,0.0,79.0419998168945,0.0,0.0,0.0,64.1731872558594,0.0,0.87976336479187,0.0,0.0,0.0,0.0,52.4556083679199,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.44721364974976,44.0800018310547,0.0,0.0,0.973606824874878,0.0,0.0,0.0,0.0,0.111803397536278,0.585410177707672,1.0,0.0,0.0,0.0,0.0,1.0,0.0965122357010841,0.0,0.0,0.0,0.0,-0.0441818237304688
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.0,0.0,5.20828104019165,2.55961799621582,0.0,-0.0990970209240913,0.0,9.3944845199585,1.5995512008667,0.0,-0.232138082385063,1.0,15.2365789413452,1.04295885562897,138.0,5.80259275436401,0.530371069908142,0.0,2.0,0.0,2.07414174079895,0.0,0.0,17.2723503112793,0.0,3.05118560791016,1.65523326396942,4.04992532730103,0.0,2.0,0.0,17.4156379699707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.3106575012207,0.0,0.0,0.0,1.0,2.82333326339722,0.0,0.0768057405948639,0.40824830532074,0.0,0.0,0.0,0.170689880847931,0.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,17.0601139068604,0.0,0.0,0.0,11.4266519546509,2.55581068992615,0.0,11.2200775146484,0.25,9.62755584716797,0.0,0.0,0.0,0.546985328197479,0.0,8.69066524505615,0.0,13.1870088577271,0.0,7.78535461425781,0.0,1.85250663757324,26.6833953857422,4.0,5.75079965591431,0.0,0.0,29.1590156555176,0.0,0.5,4.37420654296875,0.0,399.0,0.0,45.6535682678223,0.0,1.0,1141.0,0.0,0.0,1921.11511230469,7.0,0.0,0.224656850099564,2375.25170898438,0.0,,52.3180313110352,0.0,0.25,0.607585906982422,3673.05615234375,53.0325355529785,0.0,0.0,1564.0400390625,0.0,4102.3662109375,0.0,0.0,0.0,3681.16674804688,5.58496236801147,0.0,0.0,4.0,1.08364999294281,0.0,0.0,0.0,0.0,1.0,5.30222702026367,0.0,0.0,0.0,7.42786931991577,0.0,1.63299322128296,0.0,0.0,0.0,3.0,0.0,1.0,5.0,0.0,9.0,0.0,0.0,0.0,0.0,14.2134103775024,38.7700004577637,0.0,0.0,7.93455600738525,0.0,0.0,0.0,0.0,1.33647608757019,6.65838050842285,0.0,0.0,0.117851130664349,0.0,4.58276700973511,2.0,0.557066082954407,0.0,0.0,0.168203353881836,3.42604804039001,-0.210522040724754
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,0.0,0.702015101909637,0.239434629678726,0.0,-0.0694987028837204,,1.05889523029327,0.0590822473168373,0.0,0.0811028182506561,1.0,1.03240871429443,0.0,38.0,1.65096366405487,-0.0802550092339516,,0.0,0.0,0.250920206308365,0.0,0.0,1.31037068367004,0.0,0.302690118551254,0.0,0.205912604928017,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.76000022888184,0.0,0.0,0.0,1.0,5.53086423873901,0.56462162733078,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,2.0,0.0,,0.0,7.98312759399414,0.0,,,4.70190715789795,0.61237245798111,0.0,3.69249796867371,0.0,2.0790114402771,0.0,,,0.0,,1.56355690956116,,0.0,0.0,0.891010880470276,0.0,0.0,13.0433835983276,0.0,0.235702261328697,0.0,,10.910008430481,,0.5,0.0,0.0,81.0,0.0,12.2144832611084,0.0,0.0,134.0,0.0,,336.996612548828,0.0,0.0,0.0,339.507019042969,,0.524158954620361,11.2696714401245,0.0,0.0,0.0,363.764099121094,11.6014852523804,0.0,,351.049987792969,0.0,302.818725585938,0.0,0.0,0.0,248.818557739258,4.32192802429199,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.877205312252045,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,5.89577341079712,73.129997253418,,,3.07505488395691,0.0,0.0,,0.0,0.28257417678833,2.06690835952759,0.0,1.0,0.0,0.0,0.948556900024414,4.0,0.240894138813019,1.0,3.0,0.0,0.585876286029816,-0.0702354088425636
-InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.0510310381650925,0.0,3.59375286102295,1.62169170379639,0.0,0.0595415756106377,0.0,5.07159423828125,1.20536088943481,0.0,-0.0149074355140328,0.0,5.3940372467041,0.37843519449234,112.0,10.9012756347656,-0.0144465304911137,0.0,1.0,0.0,2.29137563705444,0.0,0.0,12.6900701522827,0.0,3.15134692192078,2.61049914360046,3.1732976436615,0.0,6.0,0.0,22.0416660308838,0.0,0.0,0.0,1.0,0.0,0.0,0.0,10.87109375,0.0,0.0,0.0,0.875,8.79238796234131,0.0,0.0441941730678082,0.5,0.0,0.0,0.0,0.158098042011261,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,18.1649265289307,0.0,0.0,0.0,11.2200508117676,2.38962864875793,0.0,10.5079345703125,0.20412415266037,7.01395225524902,0.0,0.0,0.0,0.367851138114929,0.0,5.15379476547241,0.0,1.97008371353149,4.0,3.14590311050415,0.0833333358168602,1.32402980327606,25.5489387512207,0.0,2.64973950386047,0.0,0.0,24.9962768554688,0.0,0.466666668653488,1.09547412395477,0.0,569.0,0.0,33.7707443237305,0.0,1.0,1709.0,0.0,0.0,1637.86596679688,0.0,0.0,0.0589255653321743,1798.31701660156,0.0,0.688793659210205,31.6641845703125,0.0,0.0,0.218443363904953,2320.2080078125,27.9962768554688,0.0,0.0,2584.02001953125,0.0,2240.19482421875,0.0,0.0,0.0,1857.11157226562,5.58496236801147,0.0,0.0,6.0,2.0915675163269,0.0,0.0,0.0,0.0,1.0,11.431601524353,0.0,0.0,0.0,6.3576922416687,0.0,1.72758090496063,0.0,0.0,0.0,6.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,16.1090259552002,26.2999992370605,0.0,0.0,8.75565433502197,0.0,0.0,0.0,0.0,1.62271893024445,7.28530263900757,1.0,0.0,0.176776692271233,0.0,4.46549701690674,7.0,0.283362030982971,0.0,4.0,0.225261896848679,2.9908652305603,-0.17776820063591
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,1.33333337306976,0.0,0.0,-0.1672533005476,0.0,0.0,0.0,0.0,0.111502200365067,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,0.0539949238300323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,0.666666686534882,0.0,2.48803377151489,0.0,1.33333337306976,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,12.0081768035889,0.0,0.0,0.0,0.0,7.32714033126831,0.0,0.333333343267441,0.0,0.0,24.0,0.0,11.3312282562256,0.0,0.0,29.0,0.0,0.0,55.0831069946289,0.0,0.0,0.0,52.2674255371094,0.0,0.515426516532898,10.0081768035889,0.0,0.0,0.0,53.1347694396973,0.0,0.0,0.0,5.03999996185303,0.0,28.408899307251,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.5118579864502,0.0,0.0,0.0,1.0059289932251,0.0,0.0,0.0,0.0,0.0714285746216774,0.520821630954742,2.0,0.0,0.0,0.0,0.142857149243355,0.0,0.3345066010952,0.0,0.0,0.00510204071179032,0.0,-0.111502200365067
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,1.70677959918976,0.461761653423309,0.0,0.0642026141285896,0.0,2.14343500137329,0.155487105250359,0.0,-0.0894711911678314,1.0,2.48146510124207,0.0712520033121109,54.0,6.08364343643188,0.0298760123550892,0.0,0.0,0.0,0.417923778295517,0.0,0.0,4.74510288238525,0.0,0.42943599820137,0.0,0.397046655416489,0.0,0.0,0.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.88888883590698,0.0,0.0,0.0,0.75,2.77777767181396,0.25,0.0320750139653683,0.0,0.0,0.0,0.0,0.0160375069826841,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,8.97469139099121,0.0,0.0,0.0,5.75321865081787,0.594819009304047,0.0,4.64273881912231,0.0,3.93491888046265,0.0,0.0,0.0,0.232307806611061,0.0,2.49635076522827,0.0,1.0,1.0,1.67180705070496,0.0,0.0,14.2689142227173,0.0,0.749133408069611,0.0,0.0,13.5779161453247,0.0,0.428571432828903,0.446383982896805,0.0,127.0,0.0,16.9375801086426,0.0,0.0,202.0,0.0,0.0,535.942077636719,1.0,0.0,0.102062076330185,586.662292480469,,0.770447015762329,17.7124824523926,0.0,0.0,0.0589255653321743,722.033752441406,13.4354858398438,0.0,0.0,268.040008544922,0.0,644.07080078125,0.0,0.0,0.0,426.329650878906,4.58496236801147,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.05421149730682,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,6.59767532348633,49.7400016784668,0.0,0.0,3.41820240020752,0.0,0.0,,0.0,0.228976875543594,2.27643442153931,1.0,1.0,0.0,0.0,1.43712949752808,0.0,0.184992045164108,1.0,0.0,0.0356269292533398,0.804643392562866,-0.0959643051028252
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0,0.0,2.43893313407898,0.41897264122963,0.0,0.224535048007965,0.0,4.13089609146118,0.149182513356209,0.0,-0.34016889333725,0.0,4.53416681289673,0.0609925277531147,54.0,0.0,0.0751860663294792,0.0,1.0,3.0,1.25095081329346,0.0,0.0,0.0,0.0,1.79763448238373,0.0,1.4119508266449,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.1640625,0.0,0.0294627826660872,0.0,0.666666686534882,1.60000002384186,0.25,0.0756222903728485,1.0,0.0,0.0,0.0,0.106373578310013,0.0,0.0,15.0,0.0,1.0,0.0,0.0,0.0,8.59385776519775,0.0,0.0,0.0,5.03658103942871,1.10829901695251,0.0,4.8707537651062,0.0,3.67512702941895,0.0,0.0,0.0,0.389911323785782,0.0,3.11997675895691,0.0,6.33538293838501,1.0,1.42437958717346,0.0,0.0,36.4616661071777,0.0,0.507867813110352,0.0,0.0,18.1835803985596,0.0,0.400000005960464,0.181443691253662,0.0,82.0,0.0,34.3970108032227,0.0,0.0,142.0,0.0785674229264259,0.0,663.4755859375,0.0,0.0,0.281063169240952,754.069885253906,0.0,0.662602543830872,34.5669479370117,0.0,0.0,0.462506860494614,1014.21484375,46.0954704284668,0.0,0.0,86.0599975585938,0.0,822.538330078125,0.0,0.0,0.0,465.803527832031,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,7.32009077072144,46.5299987792969,0.0,0.0,3.85575366020203,0.0,0.0,0.0,0.0,0.690595030784607,3.30191802978516,1.0,0.0,0.0,0.0,1.99519336223602,2.0,0.499897450208664,0.0,0.0,0.193225711584091,1.4388974905014,-0.27748766541481
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0,0.0,2.7227041721344,1.6406888961792,0.0,-0.0208534728735685,0.0,4.2030177116394,0.743891835212708,0.0,-0.00503200432285666,0.0,5.70888519287109,0.425686538219452,98.0,12.1977014541626,-0.00484115490689874,0.0,0.0,0.0,1.16005635261536,0.0,0.0,21.1690063476562,0.0,1.74711382389069,0.0,2.00142669677734,0.0,0.0,0.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.85204076766968,0.0,0.0,0.0,0.833333313465118,4.25,0.0909090936183929,0.0555555559694767,0.0,0.0,0.0,0.0,0.0526229776442051,0.0,0.0,30.0,0.0,2.0,0.0,0.0,0.0,14.5351696014404,0.0,0.0,0.0,9.65139675140381,1.18284916877747,0.0,8.18410968780518,0.0,6.82477712631226,0.0,0.0,0.0,0.191638320684433,0.0,5.39936637878418,0.0,5.00828838348389,4.0,4.36243915557861,0.0,0.0,21.5489387512207,0.0,2.51379179954529,0.0,0.0,21.6641845703125,0.0,0.454545468091965,1.64876699447632,0.0,340.0,0.0,29.3283672332764,0.0,0.0,814.0,0.0,0.0,1395.02160644531,4.0,0.0,0.16666667163372,1598.05151367188,0.0,0.878959596157074,31.3283672332764,0.0,0.0,0.262891709804535,2143.703125,28.6641845703125,0.0,0.0,1301.02001953125,0.0,2271.841796875,0.0,0.0,0.0,2004.98266601562,5.32192802429199,0.0,0.0,2.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,4.84388399124146,0.0,0.0,0.0,3.15561699867249,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,11.9274425506592,40.4599990844727,0.0,0.0,6.96126842498779,0.0,0.0,0.0,0.0,0.492514550685883,4.75796175003052,0.0,0.0,0.0,0.0,3.50291633605957,2.0,0.112795472145081,0.0,2.0,0.090175561606884,2.50871586799622,-0.0354328788816929
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0,1.0,2.56341147422791,0.705025732517242,2.0,-0.102529749274254,0.0,3.68636012077332,0.401874363422394,1.0,0.265766769647598,0.0,4.55300283432007,0.175146132707596,82.0,0.965489387512207,-0.218448951840401,0.0,0.0,0.0,0.610212504863739,0.0,0.0,6.12046384811401,0.0,0.813741445541382,0.0,0.76761931180954,0.0,0.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.10416650772095,0.0,0.0340206921100616,0.0,1.0,3.02972650527954,0.5,0.0466586165130138,0.666666686534882,0.0,0.0,0.0,0.071328766644001,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,11.7067422866821,0.0,0.0,0.0,7.55855083465576,1.41068363189697,0.0,7.25475883483887,0.0,5.33819723129272,0.0,0.0,0.0,0.25,0.0,4.48048782348633,0.0,3.95055055618286,0.0,3.06155180931091,0.0,0.0,19.4033718109131,0.0,2.23499155044556,0.0,0.0,19.6020431518555,0.0,0.5,1.18882620334625,0.0,212.0,0.0,28.5116806030273,0.0,0.0,443.0,0.117851130664349,0.0,784.321105957031,5.0,0.0,0.20412415266037,903.4619140625,0.0,,25.3171653747559,0.0,0.0,0.446958005428314,1234.48657226562,22.1558494567871,0.0,0.0,436.059997558594,0.0,1062.43762207031,0.0,0.0,0.0,900.896728515625,5.0,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,2.0,1.53261888027191,0.0,0.0,0.0,3.41278743743896,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,0.0,0.0,0.0,8.79843616485596,84.7399978637695,0.0,0.0,4.62946462631226,0.0,0.5,0.0,0.0,0.457096874713898,3.36930751800537,0.0,0.400000005960464,0.0,0.0,1.97442638874054,4.0,0.378622680902481,0.0,0.0,0.0205692183226347,1.382115483284,-0.181241571903229
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,0.0,3.11453151702881,1.18796277046204,0.0,0.00250134104862809,0.0,3.48781371116638,0.627955734729767,0.0,-0.00530712259933352,0.0,4.9586329460144,0.329027146100998,82.0,5.46963167190552,4.7607423766749e-05,0.0,0.0,0.0,1.2087961435318,0.0,0.0,15.0080585479736,0.0,1.19862878322601,0.0,1.42745113372803,0.0,0.0,0.0,12.4567470550537,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.10416650772095,0.0,0.0,0.0,0.800000011920929,2.83111119270325,0.0,0.0481125228106976,0.0,0.0,0.0,0.0,0.0999465584754944,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,11.7067422866821,0.0,0.0,0.0,7.57538747787476,1.27614235877991,0.0,7.05539989471436,0.0,5.94414329528809,0.0,0.0,0.0,0.416666656732559,0.0,4.03467750549316,0.0,5.26933193206787,4.0,3.39886808395386,0.0,0.0,16.7199764251709,0.0,2.18593811988831,0.0,0.0,17.3323707580566,0.0,0.444444447755814,1.32471287250519,0.0,230.0,0.0,24.6647415161133,0.0,0.0,440.0,0.0,0.0,1078.5830078125,6.0,0.111111111938953,0.136082768440247,1235.54272460938,0.0,0.761363327503204,24.9971122741699,0.0,0.0,0.350732952356339,1686.6318359375,16.3323707580566,0.0,0.0,849.02001953125,0.0,1607.73693847656,0.0,0.0,0.0,1106.58752441406,5.0,0.0,0.0,2.0,0.142857149243355,0.0,0.0,0.0,0.0,0.0,3.06523776054382,0.0,0.0,0.0,3.78969693183899,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,9.61880207061768,52.0400009155273,0.0,0.0,5.30341815948486,0.0,0.0,0.0,0.0,0.622008442878723,4.14273452758789,0.0,0.0,0.0,0.0,2.87293410301208,2.0,0.0316393189132214,0.0,0.0,0.124002821743488,1.71052324771881,-0.0131299579516053
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,0.0,1.13807117938995,0.0,0.0,0.091437041759491,0.0,1.30473780632019,0.0,0.0,-0.0823924243450165,1.0,0.333333343267441,0.0,30.0,0.0,0.0246710982173681,,0.0,0.0,0.224272325634956,0.0,0.0,0.5,0.0,0.167673379182816,0.0,0.0222663599997759,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.9375,0.0,0.0,0.0,1.0,2.8125,0.25,0.0,0.0,0.0,0.0,,0.0,0.0,,8.0,0.0,1.0,0.0,,0.0,6.56891393661499,0.0,,0.0,3.71874403953552,0.5,0.0,2.8205931186676,0.0,1.99156379699707,0.0,,,0.16666667163372,,1.23148417472839,,0.0,0.0,0.0,0.0,0.0,10.6289024353027,0.0,0.0,0.0,0.0,8.74410152435303,,0.5,0.0,0.0,43.0,0.0,10.5189418792725,0.0,0.0,67.0,0.0,,233.688842773438,0.0,0.0,0.0,231.192886352539,,0.67072719335556,10.2421007156372,0.333333343267441,0.0,0.0,247.551254272461,7.15830421447754,0.5,0.0,140.050003051758,0.0,202.46337890625,0.0,0.0,0.0,92.8191223144531,4.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.45699596405029,76.75,,0.0,2.10312223434448,0.0,0.0,,0.0,0.120710678398609,1.12101948261261,0.0,1.0,0.0,0.0,0.642584085464478,2.0,0.157892808318138,1.0,1.0,0.0158113874495029,0.246172472834587,-0.112662121653557
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,0.0,0.40824830532074,0.111803397536278,0.0,0.0761703252792358,0.0,0.55258584022522,0.0559016987681389,0.0,-0.0414497964084148,0.0,0.288675129413605,0.0,28.0,0.25,0.00137381989043206,0.0,0.0,0.0,0.212132036685944,0.0,0.0,1.0,0.0,0.287132024765015,0.0,0.150000005960464,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,6.40577745437622,0.0,0.0,0.0,3.80806040763855,0.288675129413605,0.0,2.68252205848694,0.0,1.56294882297516,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.288675129413605,0.0,0.0,14.847728729248,0.0,0.144337564706802,0.0,0.0,9.33452606201172,0.0,0.5,0.0,0.0,61.0,0.0,11.9192867279053,0.0,0.0,75.0,0.0,0.0,408.538940429688,0.0,0.0,0.0,389.878051757812,0.0,0.614478528499603,9.67194080352783,0.0,0.0,0.0,381.724670410156,8.67194080352783,0.0,0.0,305.029998779297,0.0,302.373962402344,0.0,0.0,0.0,205.165328979492,4.0,0.0,0.0,2.0,0.16666667163372,1.0,0.0,0.0,0.0,0.0,1.78885436058044,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.20306777954102,63.189998626709,0.0,0.0,3.22842192649841,0.0,0.5,0.0,1.0,0.150000005960464,1.75188529491425,0.0,0.0,0.0,0.0,0.94230729341507,4.0,0.146802678704262,1.0,2.0,0.0,0.663318455219269,-0.115468233823776
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.492799282073975,0.335167527198792,0.0,0.0,0.0,0.594861328601837,0.0823979601264,0.0,0.0,0.0,0.492799282073975,0.0261891391128302,34.0,7.73231601715088,0.0,0.0,0.0,0.0,0.179152488708496,0.0,0.0,3.96540641784668,0.0,0.174792468547821,0.0,0.119434997439384,0.0,1.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,0.0,7.0,0.0,0.0,1.0,0.0,0.0,5.81999111175537,0.0,0.0,0.0,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,0.0,0.0,0.0,0.0,1.59538793563843,0.0,0.0,1.0,1.10517168045044,0.0,0.0,8.0,0.0,0.348461717367172,0.0,0.0,8.0,0.0,0.400000005960464,0.144337564706802,0.0,60.0,0.0,9.0,0.0,0.0,64.0,0.0,0.0,387.989349365234,1.0,0.0,0.102062076330185,404.009490966797,0.0,0.864949405193329,7.0,0.0,0.0,0.0721687823534012,453.287109375,3.0,0.0,0.0,200.0,0.0,327.250152587891,0.0,0.0,0.0,119.919326782227,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.00414514541626,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,4.67120838165283,0.0,0.0,0.0,2.60760712623596,0.0,0.0,0.0,0.0,0.0962250456213951,1.6148077249527,1.0,0.0,0.0,0.0,1.03527474403381,0.0,0.0,0.0,0.0,0.0,0.589121699333191,0.0
-InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,0.0,1.0,3.15342998504639,1.44998145103455,0.0,-0.192745238542557,0.0,4.24204921722412,0.729140222072601,1.0,0.475537300109863,2.0,4.77639818191528,0.441610813140869,118.0,8.43766212463379,-0.177909776568413,0.0,2.0,0.0,0.923427939414978,0.0,0.0,8.80964183807373,0.0,1.1531366109848,0.0,1.04165661334991,0.0,1.0,0.0,17.8111991882324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.39273357391357,0.0,0.071288488805294,0.0,1.0,4.9886622428894,0.550321221351624,0.138733416795731,1.44948661327362,0.0,0.0,0.0,0.113020822405815,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.482744693756104,16.2338409423828,0.0,0.0,0.0,11.1141939163208,1.51474142074585,0.0,10.0750560760498,0.0,8.00765419006348,0.0,0.0,0.0,0.284517794847488,0.0,6.3950834274292,0.0,1.55034387111664,0.0,4.59691095352173,0.0,0.0,29.0867671966553,0.0,3.01796126365662,0.0,0.0,29.9548606872559,0.0,0.5,2.00903558731079,0.0,531.0,0.0,41.6938323974609,0.0,0.0,1396.0,0.214076176285744,0.0,1122.14208984375,2.0,0.0,0.485744595527649,1290.88732910156,0.0,,35.807933807373,0.0,0.408528983592987,0.586881160736084,1724.99304199219,30.2314853668213,0.0,0.0,1175.09997558594,0.0,1437.21264648438,0.0,0.0,0.0,1259.67846679688,5.52356195449829,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,4.0,0.0,0.0,0.0,1.0,12.2903861999512,,0.0,0.0,7.1808762550354,0.0,0.0,0.0,0.0,0.541957318782806,5.17853832244873,1.0,1.02598559856415,0.0,0.0,3.53724527359009,7.0,0.909408450126648,1.0,6.0,0.0205692183226347,2.40542578697205,-0.510808706283569
-InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0,0.0,1.513019323349,0.678420424461365,1.0,0.0247149765491486,0.0,1.67341959476471,0.331809222698212,0.0,-0.0802186280488968,1.0,1.74270904064178,0.181962057948112,66.0,7.29830408096313,0.0280497316271067,,0.0,0.0,0.470425963401794,0.0,0.0,6.55071020126343,0.0,0.456942588090897,0.0,0.395342200994492,0.0,0.0,0.0,13.0666666030884,0.0,0.0,0.0,0.0,0.0,0.0,,7.30246925354004,0.0,0.0,0.0,1.0,5.03999996185303,0.142857149243355,0.0248451996594667,0.0,0.0,0.0,0.0,0.0124225998297334,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,11.0960121154785,0.0,,0.0,7.23638200759888,0.6910440325737,0.0,5.81969785690308,0.0,4.50788068771362,0.0,0.0,,0.117851130664349,0.0,2.93131685256958,,1.0,1.0,2.04615592956543,0.0,0.0,17.6289024353027,0.0,1.13496792316437,0.0,0.0,16.9102878570557,0.0,0.5,0.731604814529419,0.0,231.0,0.0,20.0485763549805,0.0,0.0,434.0,0.0,0.0,686.734924316406,1.0,0.0,0.102062076330185,736.872253417969,,0.77712881565094,19.3252010345459,0.0,0.0,0.0589255653321743,871.972351074219,15.0482978820801,0.0,0.0,574.049987792969,0.0,786.38525390625,0.0,0.0,0.0,596.675659179688,4.90689039230347,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.38399720191956,0.0,0.0,0.0,0.365148365497589,0.0,0.0,0.0,,0.0,3.0,0.0,1.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,8.58885860443115,62.6300010681152,0.0,0.0,4.71410799026489,0.0,0.125,,0.0,0.296923458576202,3.23133563995361,2.0,0.755928933620453,0.0,0.0,2.00845623016357,1.0,0.266263484954834,1.0,3.0,0.0240562614053488,1.18130207061768,-0.103478603065014
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,0.0,1.40652620792389,1.07721483707428,0.0,0.0329166315495968,0.0,1.65096294879913,0.389019966125488,0.0,-0.0232883598655462,1.0,1.36094164848328,0.252089321613312,48.0,0.944940805435181,-0.0205881763249636,0.0,0.0,1.0,1.55616307258606,0.0,0.0,2.48111128807068,0.0,1.85827910900116,0.0,1.70772552490234,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.50887584686279,0.0,0.0,0.0,0.75,5.32544374465942,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,1.0,0.0,0.0,9.56047821044922,0.0,0.0,0.0,5.61259078979492,0.810617208480835,0.0,4.52505731582642,0.0,3.05285143852234,0.0,0.0,0.0,0.117851130664349,0.0,1.92534029483795,0.0,0.333333343267441,0.0,0.897568464279175,0.0,0.0,32.3282470703125,0.0,0.40824830532074,0.0,0.0,18.4596481323242,0.0,0.428571432828903,0.272165536880493,0.0,120.0,0.0,29.260311126709,0.0,0.0,224.0,0.0,0.0,1025.51806640625,0.0,0.0,0.0,1062.30139160156,0.0,0.840847015380859,30.0654010772705,0.0,0.0,0.0,1200.66345214844,21.4668483734131,0.0,0.0,493.040008544922,0.0,1105.21606445312,0.0,0.0,0.0,844.357788085938,4.58496236801147,0.0,0.0,2.0,0.516459047794342,0.0,0.0,0.0,0.0,0.0,3.06562209129333,0.0,0.0,0.0,1.81712055206299,0.0,0.0,0.0,0.0,1.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.85902404785156,60.6300010681152,0.0,0.0,5.6350998878479,0.0,0.0,0.0,0.0,0.730686962604523,4.38782167434692,1.0,0.0,0.0,0.0,3.27570009231567,5.0,0.125866040587425,0.0,3.0,0.167705103754997,2.03264260292053,-0.0807284787297249
-InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.165840044617653,0.0,8.18569850921631,2.01912689208984,0.0,-0.0725586116313934,0.0,12.3069381713867,1.18251872062683,0.0,-0.0712261125445366,1.0,14.1611413955688,0.788366436958313,150.0,4.49389934539795,0.242607608437538,0.0,3.0,0.0,3.41617727279663,0.0,0.0,11.9873542785645,0.0,4.41437005996704,1.8595358133316,4.11309099197388,0.0,2.0,0.0,25.2622222900391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0799999237061,0.0,0.127240225672722,0.0,1.0,5.25777769088745,1.04591155052185,0.225366085767746,2.60954189300537,0.0,0.0,0.0,0.301487296819687,0.0,0.0,50.0,0.0,2.0,0.0,0.0,0.0,21.9827632904053,0.0,0.0,0.0,13.4667816162109,3.27943897247314,0.0,12.9311943054199,0.333333343267441,10.9856805801392,0.0,0.0,0.0,2.00703620910645,0.0,7.80118894577026,0.0,5.91002893447876,2.0,4.67315101623535,0.739859580993652,3.28460121154785,34.7812728881836,2.0,3.21163606643677,0.0,0.0,33.8194770812988,0.0,0.5,2.50132727622986,0.0,634.0,0.0,52.1950569152832,0.0,2.0,2337.0,0.19245009124279,0.0,1837.95202636719,0.0,0.0,0.383276641368866,2154.55126953125,0.0,0.63857227563858,60.7914581298828,0.0,0.531329274177551,0.594116032123566,3113.5244140625,57.5659294128418,0.0,0.0,3157.080078125,0.0,3082.201171875,0.0,0.0,0.0,2692.6142578125,5.85798120498657,0.0,0.0,6.0,2.13618779182434,0.0,0.0,0.0,0.0,2.0,5.05275774002075,0.0,0.0,0.0,7.52207231521606,0.0,3.3682267665863,0.0,0.0,0.0,2.0,1.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,18.0980606079102,105.529998779297,0.0,0.0,9.88547706604004,0.0,0.0,0.0,0.0,1.71761679649353,8.20239734649658,2.0,0.0,0.144078254699707,0.0,5.98341417312622,8.0,1.01156651973724,0.0,4.0,0.592445373535156,3.81712508201599,-0.495826661586761
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.0,1.0,2.32489705085754,0.934232831001282,1.0,-0.0687616541981697,0.0,3.03617382049561,0.554020643234253,1.0,0.266496360301971,0.0,3.48097133636475,0.299924612045288,84.0,1.55034387111664,-0.261955767869949,0.0,0.0,0.0,0.644113481044769,0.0,0.0,6.06319618225098,0.0,0.842595636844635,0.0,0.737662374973297,0.0,1.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.25,0.0,0.113077633082867,0.0,0.833333313465118,3.48444437980652,0.481411129236221,0.111281804740429,0.721124768257141,0.0,0.0,0.0,0.113859154284,0.0,0.0,20.0,0.0,1.0,0.0,0.0,0.0,12.2507123947144,0.0,0.0,0.0,8.20270824432373,1.03745746612549,0.0,7.15861511230469,0.0,5.67093706130981,0.0,0.0,0.0,0.25,0.0,4.38314771652222,0.0,2.52506470680237,0.0,3.01582217216492,0.0,0.0,27.6655807495117,0.0,2.28707909584045,0.0,0.0,24.6336917877197,0.0,0.454545468091965,1.37520980834961,0.0,292.0,0.0,34.6294898986816,0.0,0.0,578.0,0.235702261328697,0.0,940.749633789062,4.0,0.0,0.287457466125488,1084.03588867188,0.0,,28.6263103485107,0.0,0.0,0.474854648113251,1453.76782226562,28.0518188476562,0.0,0.0,304.089996337891,0.0,1123.6640625,0.0,0.0,0.0,1042.0419921875,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,9.04774475097656,144.710006713867,0.0,0.0,5.20305967330933,0.0,1.65096366405487,0.0,1.0,0.35037836432457,3.64736795425415,0.0,0.458566069602966,0.0,0.0,2.49326467514038,2.0,0.490651518106461,1.0,0.0,0.0239986199885607,1.73439431190491,-0.26998382806778
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0102113140746951,0.0,2.53098368644714,0.755653738975525,0.0,0.486336141824722,0.0,3.33875107765198,0.267437011003494,0.0,-0.214201137423515,1.0,2.81245803833008,0.145783588290215,56.0,3.30192732810974,-0.268513828516006,0.0,3.0,0.0,0.899712860584259,0.0,0.0,0.0,0.0,1.14263474941254,0.0,0.889906346797943,0.0,0.0,1.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.296875,0.0,0.0,0.0,1.0,2.25,0.0,0.0456435456871986,1.10520946979523,0.0,0.0,0.0,0.0306339431554079,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,9.02709770202637,0.0,0.0,0.0,5.72649192810059,0.946923434734344,0.0,4.69607067108154,0.144337564706802,4.20612525939941,0.0,0.0,0.0,0.27629292011261,0.0,2.62686228752136,0.0,0.0,0.0,1.65775752067566,0.0721687823534012,0.0,21.1082782745361,0.0,0.739198923110962,0.0,0.0,22.97389793396,0.0,0.5,0.450523793697357,0.0,110.0,0.0,27.2957172393799,0.0,0.0,190.0,0.0,0.0,389.048645019531,0.0,0.0,0.102062076330185,427.469512939453,0.0,0.682747960090637,24.3644351959229,0.0,0.814325273036957,0.0510310381650925,549.478698730469,16.4278030395508,0.0,0.0,544.059997558594,0.0,516.661315917969,0.0,0.0,0.0,330.342681884766,4.58496236801147,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,1.0,1.78885436058044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.57979011535645,57.810001373291,0.0,0.0,4.14844751358032,0.0,0.0,0.0,0.0,0.345816493034363,2.95885109901428,0.0,0.0,0.0204226281493902,0.0,2.30001139640808,4.0,0.66655707359314,0.0,4.0,0.0750375315546989,1.42065024375916,-0.601608991622925
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,0.0,0.492799282073975,0.131200969219208,0.0,0.0357097610831261,,0.348461717367172,0.0129099441692233,0.0,-0.0688305199146271,1.0,0.288675129413605,0.0,28.0,2.38110160827637,0.0510735474526882,,0.0,0.0,0.157735019922256,0.0,0.0,0.0,0.0,0.111535504460335,0.0,0.0604902915656567,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.14285707473755,0.0,0.0,0.0,1.0,5.0,0.16666667163372,0.0,0.0,0.0,0.0,,0.0,0.0,,6.0,0.0,1.0,0.0,,0.0,6.40577745437622,0.0,,,3.80806040763855,0.288675129413605,0.0,2.65564846992493,0.0,1.74740028381348,0.0,,,0.0,,0.75670999288559,,0.0,0.0,0.492799282073975,0.0,0.0,10.2689142227173,0.0,0.144337564706802,0.0,,8.57791614532471,,0.5,0.0,0.0,63.0,0.0,8.38411331176758,0.0,0.0,76.0,0.0,,237.010757446289,0.0,0.0,0.0,226.8486328125,,0.49634775519371,7.32864665985107,0.0,0.0,0.0,218.666793823242,5.0517430305481,0.0,,233.039993286133,0.0,164.978500366211,0.0,0.0,0.0,101.099388122559,4.0,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.04004192352295,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,4.87120962142944,52.9000015258789,,,2.46224331855774,0.0,0.0,,0.0,0.141421362757683,1.54006576538086,0.0,1.0,0.0,0.0,0.779219269752502,2.0,0.147763907909393,1.0,3.0,0.0,0.340360075235367,-0.063737653195858
-InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.0,0.0,3.28299021720886,1.74097204208374,1.0,-0.020996980369091,0.0,4.85782194137573,1.09463274478912,0.0,-0.0616745948791504,0.0,6.48925924301147,0.647281646728516,106.0,4.0464882850647,0.134021654725075,0.0,1.0,0.0,1.39629995822906,0.0,0.0,12.4941129684448,0.0,1.65788507461548,0.0,1.82573390007019,0.0,0.0,0.0,14.9173555374146,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.40582704544067,0.0,0.0360843911767006,0.0,1.0,3.12244892120361,0.0,0.105281695723534,0.200000002980232,0.0,0.0,0.0,0.139730125665665,1.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,14.1125192642212,0.0,0.0,0.0,9.68587207794189,1.30274939537048,0.0,8.68543243408203,0.0,7.43196821212769,0.0,0.0,0.0,0.386082768440247,0.0,6.147864818573,0.0,5.97347211837769,1.0,4.9868631362915,0.0,0.0,28.7566547393799,0.0,3.53530144691467,0.0,0.0,29.5572662353516,0.0,0.5,2.58990573883057,0.0,336.0,0.0,37.3574066162109,0.0,0.0,806.0,0.0962250456213951,0.0,1502.44970703125,5.0,0.0,0.343013048171997,1761.67553710938,0.0,0.83188384771347,37.6894989013672,0.0,0.0,0.538794755935669,2485.67578125,34.6864929199219,0.0,0.0,989.059997558594,0.0,2390.62109375,0.0,0.0,0.0,2013.11511230469,5.32192802429199,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,2.20206022262573,0.0,0.0,0.0,2.72542452812195,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1.0,11.6722717285156,84.1800003051758,0.0,0.0,7.0481743812561,0.0,1.04004192352295,0.0,2.0,0.680281639099121,5.27617645263672,2.0,0.0,0.0,0.0,3.78441429138184,1.0,0.419694006443024,0.0,0.0,0.120307885110378,2.54605293273926,-0.197877764701843
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0,0.0,1.98881256580353,0.724303960800171,0.0,0.0828628167510033,0.0,2.75419497489929,0.392604529857635,0.0,0.0217187218368053,0.0,3.0659646987915,0.21534937620163,66.0,3.41278743743896,-0.0648484751582146,0.0,2.0,0.0,0.603998422622681,0.0,0.0,9.72190475463867,0.0,0.697288453578949,0.0,0.635595858097076,0.0,1.0,0.0,9.55102062225342,0.0,0.0,0.0,0.0,0.0,0.0,,4.02216053009033,0.0,0.0294627826660872,0.0,0.75,1.91999995708466,0.0,0.0580769516527653,0.365148365497589,0.0,0.0,0.0,0.061677772551775,0.0,0.0,17.0,0.0,1.0,1.0,0.0,0.0,9.25914859771729,0.0,,0.0,6.30886173248291,0.735702276229858,0.0,5.40972709655762,0.0,4.77893209457397,0.0,0.0,,0.201184466481209,0.0,3.5890052318573,,2.94168281555176,1.0,2.52724933624268,0.0,0.0,15.3234071731567,0.0,1.75920295715332,0.0,0.0,15.6604595184326,0.0,0.428571432828903,1.22914946079254,0.0,151.0,0.0,21.7670211791992,0.0,0.0,241.0,0.117851130664349,0.0,673.000671386719,3.0,0.0,0.234708055853844,770.127380371094,,0.493434458971024,19.3246440887451,0.0,0.5,0.301472395658493,1032.09631347656,13.6604595184326,0.0,0.0,420.029998779297,0.0,884.0751953125,0.0,0.0,0.0,593.815002441406,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41036784648895,0.0,0.0,0.0,1.09204828739166,0.0,0.0,0.0,,0.0,6.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,7.06467485427856,38.689998626709,0.0,0.0,4.01208829879761,0.0,0.0,,0.0,0.288611769676208,2.79323816299438,1.0,0.0,0.0,0.0,1.96140730381012,0.0,0.38530245423317,0.0,1.0,0.0387340895831585,1.23318195343018,-0.269063860177994
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,0.0,1.62954914569855,1.59137761592865,0.0,-0.00323288724757731,0.0,1.96420383453369,0.807720065116882,0.0,-0.00263429433107376,0.0,2.76322031021118,0.476289659738541,74.0,8.69190216064453,-0.016160037368536,0.0,0.0,0.0,0.897750914096832,0.0,0.0,12.3619976043701,0.0,1.01845073699951,0.0,1.23275125026703,0.0,0.0,0.0,11.484375,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.36507940292358,0.0,0.0,0.0,1.0,3.5,0.0,0.0555555559694767,0.0,1.0,0.0,0.0,0.100116394460201,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,10.6733617782593,0.0,0.0,0.0,7.23718357086182,0.985598564147949,0.0,6.48749780654907,0.0,4.93752384185791,0.0,0.0,0.0,0.0,0.0,3.60103964805603,0.0,1.53261888027191,0.0,3.21497464179993,0.0,0.0,21.847728729248,0.0,1.65425360202789,0.0,0.0,19.6719417572021,0.0,0.5,1.06531405448914,0.0,240.0,0.0,28.3438816070557,0.0,0.0,404.0,0.0,0.0,1104.96435546875,4.0,0.100000001490116,0.16666667163372,1239.86193847656,0.0,0.507976531982422,25.3438816070557,0.0,0.0,0.284517794847488,1581.14050292969,15.6719408035278,0.0,0.0,574.030029296875,0.0,1375.40869140625,0.0,0.0,0.0,951.536987304688,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,8.99824714660645,77.3399963378906,0.0,0.0,5.44482946395874,0.0,0.0,0.0,0.0,0.600698351860046,4.38706636428833,0.0,0.0,0.0,0.0,3.01163721084595,0.0,0.0403576269745827,0.0,0.0,0.0,2.02431726455688,-0.0137823885306716
-InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.0186339002102613,0.0,4.8323769569397,2.37744426727295,0.0,-0.139843344688416,0.0,5.68255567550659,1.32212722301483,0.0,0.148508116602898,0.0,7.62213659286499,0.8866206407547,122.0,16.3161487579346,-0.01019536703825,0.0,1.0,0.0,1.84704899787903,0.0,0.0,20.8120422363281,0.0,2.30468845367432,1.79058766365051,2.7332706451416,0.0,0.0,0.0,17.8111991882324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.48611116409302,0.0,0.0,0.0,1.0,4.15879011154175,0.5,0.106586590409279,0.666666686534882,0.0,0.0,0.0,0.147498190402985,0.0,0.0,37.0,0.0,1.0,0.0,0.0,0.0,16.4493827819824,0.0,0.0,0.0,10.9711637496948,2.14877486228943,0.0,10.4313611984253,0.20412415266037,8.50482082366943,0.0,0.0,0.0,0.888561725616455,0.0,6.37375259399414,0.0,4.67604637145996,3.0,5.43456125259399,0.20412415266037,1.55034387111664,25.3234062194824,2.0,3.42893862724304,0.0,0.0,26.3283672332764,0.0,0.5,2.62289619445801,0.0,463.0,0.0,39.0991134643555,0.0,1.0,1264.0,0.0,0.0,1568.2294921875,4.0,0.0,0.234708055853844,1840.39624023438,0.0,0.87985748052597,40.5414886474609,0.0,0.0,0.349584937095642,2586.29077148438,31.9962768554688,0.0,0.0,1703.03002929688,0.0,2593.58520507812,0.0,0.0,0.0,2162.2861328125,5.52356195449829,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,3.04000782966614,0.0,0.0,0.0,2.34095144271851,0.0,2.0,0.0,0.0,0.0,9.0,0.0,1.0,8.0,0.0,3.0,0.0,0.0,0.0,1.0,13.5811824798584,46.5299987792969,0.0,0.0,8.07384872436523,0.0,0.0,0.0,0.0,1.1556156873703,6.63018846511841,1.0,0.0,0.102062076330185,0.0,4.53993988037109,2.0,0.350529223680496,0.0,3.0,0.180415511131287,3.20663666725159,-0.145044833421707
-InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.24469967186451,0.0,9.07065677642822,6.47380352020264,0.0,-0.148866072297096,0.0,17.7277679443359,4.84951257705688,0.0,0.0683135539293289,0.0,28.1064052581787,3.65960550308228,188.0,10.9696893692017,0.0495181567966938,0.0,2.0,0.0,5.95402526855469,0.0,0.0,25.1329002380371,0.0,10.7455549240112,8.88564300537109,15.4995212554932,0.0,3.0,0.0,23.7283954620361,0.0,0.0,0.0,2.0,0.0,0.0,0.0,8.29369831085205,0.0,0.0867033451795578,0.0,0.875,3.22222232818604,0.858639419078827,0.384256362915039,1.48225665092468,0.0,0.0,0.0,0.926156997680664,0.0,0.0,71.0,0.0,2.0,0.0,0.0,0.0,22.8885402679443,0.0,0.0,0.0,15.2075281143188,3.29683494567871,0.0,14.7850160598755,0.278838753700256,13.5930318832397,0.0,0.0,0.0,1.59919655323029,0.0,12.3924255371094,0.0,10.2642030715942,1.0,10.5872917175293,0.428103029727936,10.1948347091675,36.6468124389648,4.0,8.17338466644287,0.0,0.0,38.6567344665527,0.0,0.466666668653488,6.52989435195923,0.0,762.0,0.0,63.423755645752,0.0,3.0,2570.0,0.142258897423744,0.0,2860.12353515625,0.0,0.0,0.605919063091278,3650.84497070312,0.0,0.880093038082123,78.5265960693359,0.0,0.5,1.60370373725891,6008.17041015625,81.5191421508789,0.0,0.0,4192.06005859375,0.0,6892.85302734375,0.0,0.0,0.0,6327.033203125,6.0,0.0,0.0,3.0,0.360562384128571,0.0,0.0,0.0,0.0,2.0,6.27754020690918,0.0,0.0,0.0,5.5061936378479,0.0,2.41510200500488,0.0,0.0,0.0,5.0,1.10520946979523,3.0,0.0,0.0,9.0,0.0,0.0,0.0,6.0,19.3804264068604,,0.0,0.0,12.3069734573364,0.0,0.0,0.0,0.0,2.25624179840088,11.0787210464478,0.0,0.0,0.214858189225197,0.0,9.64035224914551,5.0,0.768288135528564,0.0,8.0,1.00078225135803,8.25800037384033,-0.299510478973389
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.0,0.0,1.07524120807648,0.553022265434265,0.0,0.053479727357626,0.0,1.62162148952484,0.230938643217087,0.0,-0.00546349631622434,0.0,1.81219387054443,0.132687419652939,58.0,4.25141477584839,-0.0180514510720968,0.0,1.0,0.0,0.292522490024567,0.0,0.0,6.74402570724487,0.0,0.36137717962265,0.0,0.321113467216492,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.671875,0.0,0.0,0.0,0.800000011920929,4.15224933624268,0.0,0.0277777779847383,0.142857149243355,0.0,0.0,0.0,0.0252291187644005,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,9.68179798126221,0.0,0.0,0.0,6.21954536437988,0.816496610641479,0.0,5.30497550964355,0.0,3.46798777580261,0.0,0.0,0.0,0.0,0.0,2.83077645301819,0.0,0.965489387512207,0.0,2.06282901763916,0.0,0.0,15.2689142227173,0.0,1.10268676280975,0.0,0.0,14.4948320388794,0.0,0.444444447755814,0.840018510818481,0.0,171.0,0.0,18.7955665588379,0.0,0.0,280.0,0.0,0.0,612.173522949219,2.0,0.0,0.0833333358168602,660.262329101562,0.0,0.856859564781189,15.4948320388794,0.5,0.0,0.117851130664349,806.160461425781,13.4948320388794,0.0,0.0,469.040008544922,0.0,704.952209472656,0.0,0.0,0.0,523.081359863281,4.70043992996216,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.50854408740997,0.0,0.0,0.0,0.57235711812973,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,7.37196969985962,65.3399963378906,0.0,0.0,3.99487996101379,0.0,0.0,0.0,1.0,0.207276418805122,2.43099689483643,0.0,0.0,0.0,0.0,1.42805981636047,2.0,0.281137883663177,0.0,1.0,0.0,0.93787944316864,-0.185910761356354
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0120431939139962,0.0,2.20162796974182,0.57724392414093,0.0,0.00404110085219145,0.0,3.56146049499512,0.229023486375809,0.0,0.00722408667206764,0.0,3.7814040184021,0.0912318602204323,54.0,3.96540641784668,-0.0117917191237211,0.0,0.0,0.0,1.03398418426514,1.0,0.0,4.29827976226807,0.0,1.31968402862549,0.0,1.09015297889709,0.0,0.0,0.0,9.09090900421143,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.1640625,0.0,0.0,0.0,0.666666686534882,2.21453285217285,0.5,0.0277777779847383,0.0,0.0,0.0,0.0,0.0518641658127308,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,8.48312759399414,0.0,0.0,0.0,5.01585531234741,1.71957874298096,0.0,5.23425960540771,0.288675129413605,3.22385358810425,0.0,0.0,0.0,0.436886727809906,0.0,2.60283207893372,0.0,1.0,1.0,1.44946920871735,0.117851130664349,0.0,19.036678314209,0.0,0.643283069133759,0.0,0.0,19.8960475921631,0.0,0.400000005960464,0.291666656732559,0.0,85.0,0.0,22.0513401031494,0.0,0.0,144.0,0.0,0.0,761.375793457031,2.0,0.0,0.0833333358168602,843.058532714844,0.0,0.643417239189148,20.670093536377,0.0,0.0,0.125,1152.40539550781,15.1608924865723,0.0,0.0,290.040008544922,0.0,942.433166503906,0.0,0.0,0.0,599.794250488281,4.45943164825439,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.3731781244278,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.57035779953003,68.5400009155273,0.0,0.0,3.96952366828918,0.0,0.0,0.0,0.0,0.629570722579956,3.17026138305664,0.0,0.0,0.0417188480496407,0.0,2.00207042694092,1.0,0.169199109077454,0.0,0.0,0.15211795270443,1.31685650348663,-0.0841917917132378
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0,0.0,1.8026887178421,0.520403027534485,0.0,-0.0491743870079517,0.0,1.80753147602081,0.213545233011246,0.0,0.0268169119954109,0.0,2.51422595977783,0.0839137211441994,60.0,4.55655384063721,0.0216596145182848,0.0,0.0,0.0,0.391465961933136,0.0,0.0,9.3907413482666,0.0,0.371276557445526,0.0,0.387579053640366,0.0,2.0,0.0,11.0769233703613,0.0,0.0,0.0,0.0,0.0,0.0,,5.02422142028809,0.0,0.0,0.0,1.0,3.70370364189148,1.16340255737305,0.0240562614053488,0.0,0.0,0.0,0.0,0.0354054644703865,0.0,0.0,15.0,0.0,3.0,0.0,0.0,0.0,9.84493541717529,0.0,0.0,0.0,6.09222412109375,1.08377695083618,0.0,5.60484266281128,0.0,3.85904479026794,0.0,0.0,0.0,0.16666667163372,0.0,2.49027848243713,,2.10257887840271,1.0,2.07856464385986,0.0,0.0,16.0978755950928,0.0,1.142218708992,0.0,0.0,14.3283681869507,0.0,0.5,0.638022303581238,0.0,157.0,0.0,19.7670211791992,0.0,0.0,270.0,0.0,0.0,593.827270507812,3.0,0.0,0.0680413842201233,652.186828613281,,0.731381952762604,17.7670211791992,0.0,0.0,0.184195280075073,816.09326171875,11.6604595184326,0.0,0.0,285.040008544922,0.0,706.653442382812,0.0,0.0,0.0,450.573394775391,4.70043992996216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,7.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,6.63664054870605,77.7600021362305,0.0,0.0,3.52366209030151,0.0,0.0,,0.0,0.27802911400795,2.41972279548645,1.0,0.0,0.0,0.0,1.4178307056427,0.0,0.318831235170364,0.0,0.0,0.0166666675359011,0.811644434928894,-0.13157656788826
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,0.0,1.20710682868958,0.20437978208065,0.0,0.111723847687244,0.0,1.45710682868958,0.0,0.0,-0.0864193812012672,0.0,0.5,0.0,34.0,2.38110160827637,0.0,0.0,1.0,0.0,0.403014659881592,1.0,0.0,0.0,0.0,0.446163654327393,0.0,0.0834376960992813,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.125156536698341,0.0,0.5,1.1851851940155,0.5,0.102189891040325,1.0,0.0,0.0,0.0,0.0208594240248203,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.3284273147583,0.0,0.0,0.0,3.20710682868958,1.20710682868958,0.0,3.37132024765015,0.25,1.95710682868958,0.0,0.0,0.0,0.0,0.0,1.33210682868958,0.0,0.0,0.0,0.5,0.0,0.0,15.4511604309082,0.0,0.0,0.0,0.0,16.6710758209229,0.0,0.333333343267441,0.0,0.0,34.0,0.0,16.9913463592529,0.0,0.0,39.0,0.125,0.0,355.687530517578,0.0,0.0,0.25,378.366729736328,0.0,0.364775598049164,5.32836771011353,0.0,0.0,0.125,506.468109130859,0.0,0.0,0.0,127.040000915527,0.0,164.179504394531,0.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.21317529678345,,0.0,0.0,2.96380305290222,0.0,0.0,0.0,0.0,0.365569025278091,2.42603993415833,0.0,0.0,0.0417188480496407,0.0,1.5402774810791,2.0,0.27516970038414,0.0,3.0,0.0,1.02061414718628,-0.162889316678047
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0244095642119646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,133.774276733398,0.0,0.0,0.0,0.0,19.9580268859863,0.0,0.5,0.0,0.0,9.0,0.0,132.774276733398,0.0,0.0,9.0,0.0,0.0,347.385314941406,0.0,0.0,0.0,296.05615234375,0.0,0.514211237430573,0.0,0.0,0.0,0.0,204.55891418457,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.46923351287842,0.0,3.0,0.0,3.40168023109436,0.0,0.0,0.0,0.0,4.37358903884888,6.68076753616333,0.0,0.0,0.0,0.0,0.0,0.0,0.0976382568478584,0.0,0.0,0.0,0.0,-0.073228694498539
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,1.0,1.49826681613922,0.382261961698532,0.0,-0.0134109333157539,0.0,2.17455840110779,0.118254981935024,0.0,-0.00380472932010889,0.0,2.13370633125305,0.0327086187899113,46.0,3.96540641784668,-0.00809740088880062,0.0,0.0,0.0,0.463156819343567,0.0,0.0,4.29827976226807,0.0,0.491504997014999,0.0,0.390184938907623,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.40828394889832,0.0,0.0,0.0,0.666666686534882,1.99111115932465,0.5,0.0277777779847383,0.0,0.0,0.0,0.0,0.0402003787457943,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,0.0,4.71521425247192,0.705118358135223,0.0,4.16961240768433,0.0,3.03412985801697,0.0,0.0,0.0,0.232307806611061,0.0,2.33534574508667,0.0,1.0,1.0,1.34171581268311,0.0,0.0,11.9089260101318,0.0,0.565641164779663,0.0,0.0,11.2731170654297,0.0,0.400000005960464,0.240562617778778,0.0,76.0,0.0,14.7710237503052,0.0,0.0,114.0,0.0,0.0,416.365631103516,2.0,0.0,0.0833333358168602,455.863525390625,0.0,0.567712366580963,13.8269233703613,0.0,0.0,0.131445854902267,567.701110839844,10.1587371826172,0.0,0.0,199.029998779297,0.0,467.438720703125,0.0,0.0,0.0,224.225357055664,4.32192802429199,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.3731781244278,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,5.57311105728149,34.1399993896484,0.0,0.0,2.91610550880432,0.0,0.0,0.0,0.0,0.246155083179474,2.04359650611877,0.0,0.0,0.0,0.0,1.31215047836304,1.0,0.0564448907971382,0.0,0.0,0.0480260848999023,0.768270313739777,-0.00296586193144321
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.172132596373558,1.0,0.000813454913441092,0.0,0.0,0.0,0.0,0.00331744039431214,0.0,0.0,0.0,24.0,6.08364343643188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,3.0,0.0,0.0,2.12132024765015,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.75,0.0,0.0,6.35998821258545,0.0,0.0,0.0,0.0,6.33237028121948,0.0,0.0,0.0,0.0,36.0,0.0,6.33237028121948,0.0,0.0,27.0,0.0,0.0,211.321029663086,0.0,0.0,0.125,211.235198974609,0.0,0.445632696151733,3.16618514060974,0.0,0.0,0.0,211.081634521484,0.0,0.0,0.0,91.0100021362305,0.0,105.502426147461,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,3.33396482467651,12.8900003433228,0.0,0.0,1.84973108768463,0.0,0.0,0.0,0.0,0.0,1.02456390857697,2.0,0.0,0.0,0.0,0.566487431526184,0.0,0.0791397169232368,0.0,0.0,0.0,0.312602013349533,-0.0437007546424866
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.577350258827209,0.0,0.0,-0.0746820494532585,0.0,0.288675129413605,0.0,0.0,-3.46944695195361e-18,0.0,0.0,0.0,20.0,0.5,0.0248940158635378,0.0,0.0,3.0,0.742307484149933,0.0,0.0,2.0,0.0,0.420848786830902,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0,0.0,0.0,2.80806040763855,0.288675129413605,0.0,1.92166829109192,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,29.1382598876953,0.0,0.0,0.0,0.0,10.8552122116089,0.0,0.5,0.0,0.0,29.0,0.0,12.8069496154785,0.0,0.0,31.0,0.0,0.0,310.086273193359,0.0,0.0,0.0,289.183959960938,0.0,0.602641463279724,23.3289813995361,0.0,0.0,0.0,263.730133056641,8.71275329589844,0.0,0.0,70.0299987792969,0.0,160.229598999023,0.0,0.0,0.0,32.0823135375977,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,5.39324426651001,0.0,0.0,0.0,3.07471776008606,0.0,0.0,0.0,0.0,0.327326834201813,2.14031529426575,0.0,0.0,0.0,0.0,1.70443499088287,2.0,0.149364098906517,0.0,2.0,0.0,0.371153742074966,-0.0248940158635378
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,-0.0331796258687973,0.0,0.0,0.0,0.0,0.0165898129343987,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,1.91421353816986,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,90.5161819458008,0.0,0.0,0.0,0.0,14.3053512573242,0.0,0.333333343267441,0.0,0.0,14.0,0.0,13.3053512573242,0.0,0.0,10.0,0.0,0.0,231.67333984375,0.0,0.0,0.0,184.801040649414,0.0,0.653962552547455,44.2580909729004,0.0,0.0,0.0,111.886520385742,0.0,0.0,0.0,37.0200004577637,0.0,42.9221534729004,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.34213542938232,0.0,2.0,0.0,3.27746033668518,0.0,0.0,0.0,0.0,0.0,1.96396100521088,0.0,0.0,0.0,0.0,1.92857146263123,2.0,0.0663592517375946,0.0,2.0,0.0,0.0,-0.0165898129343987
-InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.0,0.0,2.49289393424988,0.87148255109787,0.0,0.100071474909782,0.0,4.02668571472168,0.347991019487381,0.0,-0.01543696410954,2.0,5.20361995697021,0.0968829467892647,66.0,0.0,0.019749078899622,0.0,0.0,0.0,1.07209658622742,0.0,0.0,1.31037068367004,0.0,1.40965557098389,0.0,1.46473157405853,0.0,0.0,0.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.18559551239014,0.0,0.0527046285569668,0.0,0.75,2.53439998626709,0.16666667163372,0.102627165615559,0.0,0.0,0.0,0.0,0.119389027357101,0.0,0.0,20.0,0.0,1.0,0.0,0.0,0.333333343267441,10.7151784896851,0.0,0.0,0.0,6.61259078979492,0.95430064201355,0.0,5.56690359115601,0.0,4.78266382217407,0.0,0.0,0.0,0.298720806837082,0.0,3.48384523391724,0.0,2.38110160827637,0.0,2.33338594436646,0.0,0.0,17.3488788604736,0.0,1.23774707317352,0.0,0.0,16.7412128448486,0.0,0.428571432828903,0.485082000494003,0.0,145.0,0.0,22.3222961425781,0.0,0.0,290.0,0.0962250456213951,0.0,736.0771484375,0.0,0.0,0.207336157560349,841.888000488281,0.0,0.789192676544189,24.1250953674316,0.0,0.0,0.332864671945572,1151.95495605469,23.8999347686768,0.0,0.0,659.070007324219,0.0,1043.10559082031,0.0,0.0,0.0,845.218017578125,4.80735492706299,0.0,0.0,3.0,0.56462162733078,0.0,0.0,0.0,0.0,1.0,0.877205312252045,0.0,0.0,0.0,3.22147059440613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,8.50612354278564,83.0800018310547,0.0,0.0,4.26829099655151,0.0,0.766309440135956,0.0,1.0,0.504850447177887,3.24603772163391,1.0,2.49804949760437,0.0,0.0,2.34876751899719,1.0,0.391011476516724,2.0,1.0,0.11761175096035,1.54638803005219,-0.272973328828812
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,0.0,1.30585181713104,0.855744063854218,0.0,-0.0181333404034376,0.0,1.79898548126221,0.347172290086746,0.0,-0.00537424627691507,0.0,2.14255714416504,0.18889881670475,72.0,11.3306121826172,-0.0232508424669504,0.0,0.0,0.0,0.392278760671616,0.0,0.0,10.1704950332642,0.0,0.454688489437103,0.0,0.462386935949326,0.0,0.0,0.0,11.484375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.91499996185303,0.0,0.0,0.0,1.0,3.5,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0423489958047867,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,10.5102252960205,0.0,0.0,0.0,7.38134145736694,0.61237245798111,0.0,6.0347375869751,0.0,4.93508815765381,0.0,0.0,0.0,0.0,0.0,3.76968121528625,0.0,0.965489387512207,0.0,3.02161502838135,0.0,0.0,16.4944458007812,0.0,1.68752896785736,0.0,0.0,17.0520210266113,0.0,0.5,1.10703253746033,0.0,240.0,0.0,21.3292026519775,0.0,0.0,408.0,0.0,0.0,813.424011230469,3.0,0.0,0.185395404696465,907.79736328125,0.0,0.916371881961823,19.6612949371338,0.0,0.0,0.19001992046833,1140.24304199219,14.1627397537231,0.0,0.0,466.029998779297,0.0,998.515747070312,0.0,0.0,0.0,713.195434570312,4.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,8.05161476135254,41.4599990844727,0.0,0.0,4.63823175430298,0.0,0.200000002980232,0.0,1.0,0.241202265024185,3.12918663024902,0.0,0.0,0.0,0.0,2.03517818450928,0.0,0.073395237326622,1.0,0.0,0.0,1.29377436637878,-0.00834529846906662
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.0,0.0,2.41709804534912,1.02240478992462,0.0,-0.0755513608455658,0.0,4.08954620361328,0.450016915798187,0.0,0.0758760347962379,2.0,5.36087369918823,0.23628006875515,72.0,6.40992593765259,-0.0339971259236336,0.0,0.0,0.0,1.11554861068726,0.0,0.0,6.64172744750977,0.0,1.42955577373505,0.0,1.57147467136383,0.0,0.0,0.0,10.5155553817749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24489784240723,0.0,0.040824830532074,0.0,0.75,2.02040815353394,0.0,0.150803759694099,0.0,0.0,0.0,0.0,0.161230936646461,0.0,0.0,20.0,0.0,0.0,0.0,0.0,1.0,10.1293916702271,0.0,0.0,0.0,6.69837713241577,0.941632390022278,0.0,6.024827003479,0.0,5.09948778152466,0.0,0.0,0.0,0.334355771541595,0.0,4.26877164840698,0.0,1.31037068367004,0.0,2.95054340362549,0.0,0.0,15.4944448471069,0.0,1.43420565128326,0.0,0.0,16.3568210601807,0.0,0.428571432828903,0.939397633075714,0.0,161.0,0.0,23.3812255859375,0.0,0.0,284.0,0.0785674229264259,0.0,858.290710449219,1.0,0.0,0.383125245571136,996.012573242188,0.0,0.735041797161102,22.0485763549805,0.0,0.0,0.494860619306564,1381.72375488281,17.8269233703613,0.0,0.0,659.030029296875,0.0,1212.3017578125,0.0,0.0,0.0,883.114440917969,4.80735492706299,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,2.60638952255249,0.0,0.0,0.0,2.44948983192444,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,8.47388362884521,23.5499992370605,0.0,0.0,4.80658578872681,0.0,0.0,0.0,0.0,0.48712956905365,3.66790556907654,1.0,0.0,0.0,0.0,2.66039371490479,1.0,0.227519884705544,0.0,1.0,0.141617596149445,1.7396684885025,-0.0806781351566315
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,0.0,1.08925569057465,0.146726533770561,0.0,0.0917201563715935,,1.20710682868958,0.0,0.0,-0.083023726940155,1.0,0.804737865924835,0.0,34.0,1.0,0.0258188657462597,,0.0,0.0,0.203561648726463,0.0,0.0,0.816496610641479,0.0,0.179245501756668,0.0,0.110408402979374,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.83950614929199,0.0,0.0,0.0,0.666666686534882,3.55555558204651,0.25,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,1.0,0.0,,0.0,7.27602100372314,0.0,,,4.21874380111694,0.5,0.0,3.20102000236511,0.0,2.12665247917175,0.0,,,0.16666667163372,,1.37965285778046,,0.0,0.0,0.537457466125488,0.0,0.0,11.6289024353027,0.0,0.0,0.0,,9.74410152435303,,0.400000005960464,0.0,0.0,63.0,0.0,11.5189418792725,0.0,0.0,96.0,0.0,,293.121551513672,0.0,0.0,0.0,292.02001953125,,0.546090662479401,11.4082860946655,0.333333343267441,0.0,0.0,312.041687011719,9.32448959350586,0.5,,217.050003051758,0.0,269.118988037109,0.0,0.0,0.0,170.500854492188,4.16992521286011,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.41421353816986,0.0,0.0,0.0,0.25,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,5.16410255432129,76.75,,0.0,2.60312223434448,0.0,0.0,,0.0,0.120710678398609,1.52839851379395,0.0,1.0,0.0,0.0,0.778459012508392,2.0,0.157817736268044,1.0,2.0,0.0158113874495029,0.397199749946594,-0.112797528505325
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,1.0,1.2741539478302,0.233881875872612,0.0,0.0963400676846504,,1.91036438941956,0.0528659746050835,0.0,-0.135909050703049,1.0,1.83604872226715,0.020412415266037,48.0,1.0,0.073542520403862,,0.0,0.0,0.257740557193756,0.0,0.0,0.816496610641479,0.0,0.270169079303741,0.0,0.210943922400475,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.50887584686279,0.0,0.0,0.0,0.75,5.32544374465942,0.721124768257141,0.0,0.0,0.0,0.0,,0.0,0.0,,13.0,0.0,0.0,0.0,,0.333333343267441,9.56047821044922,0.0,,0.0,5.61259078979492,0.810617208480835,0.0,4.56383609771729,0.0,2.83177065849304,0.0,,,0.117851130664349,,2.19782185554504,,0.0,0.0,1.03780853748322,0.0,0.0,16.123348236084,0.0,0.396574229001999,0.0,0.0,14.0451154708862,,0.428571432828903,0.136082768440247,0.0,116.0,0.0,17.179573059082,0.0,0.0,217.0,0.0,,402.640899658203,0.0,0.0,0.0,417.653106689453,,0.619962453842163,16.4330615997314,0.816496610641479,0.0,0.0,473.449920654297,17.6776180267334,0.816496610641479,0.0,268.079986572266,0.0,444.263092041016,0.0,0.0,0.0,357.695343017578,4.58496236801147,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,1.41421353816986,0.0,0.0,0.0,0.25,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,6.48059940338135,102.690002441406,,0.0,3.21827077865601,0.0,0.333333343267441,,1.0,0.163880184292793,1.92231166362762,0.0,2.37841415405273,0.0,0.0,0.989272713661194,2.0,0.153768226504326,1.0,2.0,0.0176776703447104,0.549440860748291,-0.0882842466235161
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,0.0,1.40924251079559,0.443124085664749,0.0,-0.0292728636413813,0.0,1.94750583171844,0.219724088907242,0.0,0.0512384288012981,0.0,2.06838130950928,0.0253119710832834,46.0,1.65096366405487,-0.00884069968014956,0.0,1.0,0.0,0.464345902204514,0.0,0.0,5.85380077362061,0.0,0.529958724975586,0.0,0.466113746166229,0.0,0.0,0.0,8.10000038146973,0.0,0.0,1.0,0.0,0.0,0.0,,3.40828394889832,0.0,0.0,0.0,1.0,1.99111115932465,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0477660782635212,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.0,0.0,0.0,4.73638200759888,0.6910440325737,0.0,4.06383609771729,0.0,3.13352584838867,0.0,0.0,0.0,0.117851130664349,0.0,2.33458280563354,,1.65096366405487,1.0,1.39430165290833,0.0,0.0,11.1344566345215,0.0,0.830066502094269,0.0,0.0,10.8303689956665,0.0,0.5,0.144337564706802,0.0,84.0,0.0,13.9965543746948,0.0,0.0,116.0,0.0,0.0,493.043334960938,3.0,0.0,0.0680413842201233,535.8583984375,,0.765669405460358,13.5500202178955,0.0,0.0,0.184195280075073,677.41455078125,7.83064794540405,0.0,0.0,351.019989013672,0.0,567.162963867188,0.0,0.0,0.0,275.319580078125,4.32192802429199,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,2.0800838470459,0.0,0.0,0.0,2.24957680702209,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,6.21764945983887,35.25,0.0,0.0,3.1390814781189,0.0,0.0,,0.0,0.308925569057465,2.24540448188782,0.0,0.0,0.0,0.0,1.3852037191391,1.0,0.1712396889925,0.0,0.0,0.0196418557316065,0.853774070739746,-0.0904800891876221
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.0,0.0,1.04670643806458,0.531938850879669,2.0,0.106770150363445,0.0,2.01430463790894,0.323128581047058,0.0,-0.0777667835354805,0.0,2.10376572608948,0.0703119933605194,50.0,1.65096366405487,0.0244564302265644,0.0,0.0,0.0,0.347735911607742,0.0,0.0,4.24583578109741,0.0,0.562226474285126,0.0,0.506179809570312,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13265323638916,0.0,0.0,0.0,1.0,2.84444451332092,0.0,0.0144337564706802,0.0,0.0,0.0,0.0,0.0360260978341103,0.0,0.0,12.0,0.0,1.0,0.0,0.0,0.0,8.26758480072021,0.0,0.0,0.0,5.21954536437988,0.781474411487579,0.0,4.57215070724487,0.0,2.9730658531189,0.0,0.0,0.0,0.0,0.0,2.75758361816406,0.0,1.5,0.0,1.56730246543884,0.0,0.0,18.6221981048584,0.0,1.09929239749908,0.0,0.0,13.666618347168,0.0,0.5,0.260491460561752,0.0,103.0,0.0,19.9710292816162,0.0,0.0,158.0,0.0,0.0,607.968994140625,3.0,0.0,0.0680413842201233,654.817016601562,0.0,0.727985620498657,16.5023097991943,0.0,0.0,0.184195280075073,804.480102539062,17.113899230957,0.0,0.0,331.040008544922,0.0,685.703125,0.0,0.0,0.0,479.592437744141,4.45943164825439,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.711378633975983,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,7.17484521865845,84.8099975585938,0.0,0.0,3.92686486244202,0.0,0.5,0.0,0.0,0.283186197280884,2.66748070716858,1.0,0.0,0.0,0.0,1.46000862121582,1.0,0.214425042271614,0.0,2.0,0.0,1.08458745479584,-0.158298835158348
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,0.0,0.577350258827209,0.504359722137451,0.0,-0.0865999087691307,0.0,0.676977038383484,0.207858890295029,0.0,0.081031359732151,0.0,0.786566078662872,0.104887083172798,54.0,7.72895765304565,-0.00725120911374688,0.0,2.0,0.0,0.174792468547821,0.0,0.0,5.79553556442261,0.0,0.175430983304977,0.0,0.175288170576096,0.16666667163372,0.0,0.0,7.63888883590698,0.0,0.0,0.0,0.0,0.0,0.117851130664349,0.0,3.59999990463257,0.0,0.0,0.0,0.75,2.5,0.0,0.0561312772333622,0.0,0.0,0.0,0.0,0.0408723466098309,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,7.51866149902344,0.0,0.0,0.0,5.44948959350586,0.40824830532074,0.0,4.52476167678833,0.0,3.11615633964539,0.0,0.0,0.0,0.0,0.0,2.23589444160461,0.0,0.333333343267441,0.0,1.68728744983673,0.0,0.0,12.5489377975464,0.0,0.877930760383606,0.288675129413605,0.0,13.3283681869507,0.0,0.428571432828903,0.518728733062744,0.0,134.0,0.20412415266037,13.3283681869507,0.0,0.0,173.0,0.0,0.0,466.648834228516,1.0,0.0,0.185395404696465,513.386840820312,0.0,0.773872077465057,11.7707452774048,0.0,0.333333343267441,0.19001992046833,542.556518554688,7.66418409347534,0.0,0.0,374.019989013672,0.0,442.55859375,0.0,0.0,0.0,295.777954101562,4.45943164825439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,6.19481182098389,21.7600002288818,0.0,0.0,3.74435687065125,0.0,0.0,0.0,0.0,0.185892507433891,2.57939863204956,0.0,0.0,0.0,0.0,1.41479992866516,2.0,0.332309752702713,0.0,2.0,0.0,0.802116632461548,-0.144942864775658
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0,0.0,1.04044008255005,0.417401641607285,0.0,-0.0110159926116467,0.0,1.05473780632019,0.129875838756561,0.0,0.000553774007130414,0.0,1.04044008255005,0.0536005049943924,40.0,6.08364343643188,8.55612524901517e-05,0.0,0.0,0.0,0.399440497159958,0.0,0.0,4.74510288238525,0.0,0.343092858791351,0.0,0.266293674707413,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.23966932296753,0.0,0.0,0.0,0.666666686534882,2.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,6.69023466110229,0.0,0.0,0.0,4.30453062057495,0.5,0.0,3.6421070098877,0.0,2.59263896942139,0.0,0.0,0.0,0.16666667163372,0.0,1.80083346366882,0.0,1.0,1.0,1.25044357776642,0.0,0.0,9.77446937561035,0.0,0.451184451580048,0.0,0.0,9.33209228515625,0.0,0.400000005960464,0.235702261328697,0.0,69.0,0.0,11.6641836166382,0.0,0.0,88.0,0.0,0.0,423.320892333984,1.0,0.0,0.102062076330185,451.376800537109,0.0,0.845238327980042,9.66418361663818,0.0,0.0,0.0589255653321743,533.544982910156,5.66418409347534,0.0,0.0,289.010009765625,0.0,409.581604003906,0.0,0.0,0.0,192.192230224609,4.16992521286011,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.34123075008392,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,5.41131544113159,20.2299995422363,0.0,0.0,3.03490781784058,0.0,0.0,0.0,0.0,0.225324496626854,2.08665704727173,0.0,0.0,0.0,0.0,1.28197705745697,1.0,0.0800809487700462,0.0,0.0,0.0430331490933895,0.731555283069611,-0.0296673346310854
-InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,0.0,0.0,2.31900024414062,1.33353579044342,0.0,-0.104831598699093,0.0,3.74314045906067,0.616896688938141,0.0,0.0234450977295637,0.0,5.22519826889038,0.346557676792145,98.0,13.3375387191772,0.0376148112118244,0.0,0.0,0.0,0.745965301990509,0.0,0.0,16.1034393310547,0.0,0.980601191520691,0.0,1.0947870016098,0.0,2.0,0.0,13.9591836929321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.63520431518555,0.0,0.0,0.0,1.0,3.36596059799194,0.0,0.080686129629612,0.0,0.0,0.0,0.0,0.0878422856330872,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,13.0791397094727,0.0,0.0,0.0,9.343337059021,0.878658592700958,0.0,8.00826644897461,0.0,6.87450885772705,0.0,0.0,0.0,0.219821989536285,0.0,5.67401075363159,0.0,4.50879764556885,2.0,4.69510936737061,0.0,0.0,20.4944458007812,0.0,2.88429403305054,0.0,0.0,22.024450302124,0.0,0.5,2.0200366973877,0.0,329.0,0.0,29.6612949371338,0.0,0.0,722.0,0.0,0.0,1242.86437988281,3.0,0.0,0.240950956940651,1440.42468261719,0.0,0.891273975372314,30.7133178710938,0.0,0.0,0.352613568305969,1940.42651367188,24.7133178710938,0.0,0.0,747.030029296875,0.0,1891.31286621094,0.0,0.0,0.0,1431.74328613281,5.24792766571045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,2.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,10.2063150405884,41.4599990844727,0.0,0.0,6.05005502700806,0.0,1.0,0.0,1.0,0.353662729263306,4.22307348251343,0.0,0.0,0.0,0.0,2.93416380882263,0.0,0.189789593219757,1.0,0.0,0.0533698499202728,1.98358881473541,-0.0334065705537796
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.0,0.0,3.09129285812378,2.27854037284851,0.0,0.0763043835759163,0.0,4.48162126541138,1.42005097866058,0.0,-0.0740996673703194,0.0,5.8220682144165,0.865180850028992,116.0,4.02204656600952,-0.0252956040203571,0.0,0.0,1.0,1.62367284297943,0.0,0.0,11.4985065460205,0.0,2.15419459342957,0.0,2.43075942993164,0.0,0.0,0.0,20.3136005401611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.222222328186,0.0,0.0,0.0,1.0,6.68244552612305,0.200000002980232,0.0535190440714359,0.0,1.0,0.0,0.0,0.141539007425308,0.0,0.0,33.0,0.0,2.0,0.0,0.0,0.0,17.5267333984375,0.0,0.0,0.0,11.4904022216797,1.58041763305664,0.0,10.1321659088135,0.0,7.76786422729492,0.0,0.0,0.0,0.232307806611061,0.0,5.99651432037354,0.0,6.06963872909546,2.0,4.55765247344971,0.0,0.0,40.8293952941895,0.0,2.96308016777039,0.0,0.0,32.2849731445312,0.0,0.5,2.03636264801025,0.0,531.0,0.0,46.3916473388672,0.0,0.0,1525.0,0.0,0.0,1750.42810058594,3.0,0.0,0.136082768440247,1975.638671875,0.0,0.831357777118683,47.460319519043,0.0,0.0,0.348461717367172,2582.20556640625,48.7376441955566,0.0,0.0,1752.07995605469,0.0,2561.267578125,0.0,0.0,0.0,2231.0625,5.58496236801147,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.4551637172699,0.0,0.0,0.0,3.82938742637634,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,15.3626708984375,114.540000915527,0.0,0.0,9.23006629943848,0.0,1.59817707538605,0.0,2.0,0.891886651515961,7.09303569793701,2.0,0.0,0.0,0.0,4.89977693557739,6.0,0.514551281929016,2.0,4.0,0.104443646967411,3.43097805976868,-0.298069924116135
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,0.0,1.70710682868958,0.0,0.0,0.242875069379807,0.0,1.0,0.0,0.0,-0.152551680803299,0.0,0.0,0.0,28.0,0.0,0.0344540998339653,0.0,2.0,0.0,0.538770139217377,0.0,0.0,0.0,0.0,0.248858496546745,0.0,0.0,0.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.34375,0.0,0.0,0.0,1.0,2.66666674613953,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,5.91421365737915,0.0,0.0,0.0,3.12132024765015,1.20710682868958,0.0,2.87132024765015,0.25,1.91421353816986,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,14.9738206863403,0.0,0.0,0.0,0.0,15.5487785339355,0.0,0.5,0.0,0.0,34.0,0.0,14.4773626327515,0.0,0.0,44.0,0.0,0.0,111.335556030273,0.0,0.0,0.0,106.816329956055,0.0,0.578347682952881,7.32836771011353,0.0,0.5,0.0,121.275115966797,1.0,0.0,0.0,183.039993286133,0.0,81.895637512207,0.0,0.0,0.0,14.3390026092529,3.80735492706299,0.0,0.0,3.0,0.908560276031494,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.89590072631836,45.3400001525879,0.0,0.0,2.30964756011963,0.0,0.0,0.0,0.0,0.381244421005249,1.70556962490082,0.0,0.0,0.0456663854420185,0.0,0.995433986186981,0.0,0.423558920621872,0.0,0.0,0.0,0.11185934394598,-0.336556941270828
-InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,0.0,1.0,2.56341147422791,0.709517598152161,0.0,0.0971638187766075,0.0,3.68636012077332,0.373302936553955,1.0,0.115901544690132,0.0,4.55300283432007,0.167927950620651,82.0,1.0,-0.267196416854858,0.0,0.0,0.0,0.555858373641968,0.0,0.0,3.99735641479492,0.0,0.679596126079559,0.0,0.654629647731781,0.0,0.0,0.0,12.4567470550537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.10416650772095,0.0,0.0340206921100616,0.0,1.0,3.02972650527954,0.5,0.0528985671699047,0.666666686534882,0.0,0.0,0.0,0.0679118558764458,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,11.7067422866821,0.0,0.0,0.0,7.55855083465576,1.41068363189697,0.0,7.25475883483887,0.0,5.33819723129272,0.0,0.0,0.0,0.25,0.0,4.48048782348633,0.0,3.95055055618286,0.0,3.06155180931091,0.0,0.0,20.4833354949951,0.0,2.23499155044556,0.0,0.0,20.2667827606201,0.0,0.5,1.18882620334625,0.0,212.0,0.0,30.0068664550781,0.0,0.0,443.0,0.117851130664349,0.0,792.083618164062,2.0,0.25,0.20412415266037,919.382995605469,0.0,,26.1480922698975,2.38110160827637,0.0,0.446958005428314,1258.06823730469,23.4019985198975,0.28571429848671,0.0,385.089996337891,0.0,1075.89733886719,0.0,0.0,0.0,895.183959960938,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,3.0,2.0,0.0,0.0,1.0,7.9040093421936,,0.0,0.0,4.27371263504028,0.0,1.5,0.0,3.0,0.355182588100433,3.02979969978333,0.0,0.536342144012451,0.0,0.0,1.90440988540649,2.0,0.464304894208908,0.0,0.0,0.0257944501936436,1.25967276096344,-0.300445646047592
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.031750425696373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.6835975646973,0.0,0.0,0.0,0.0,12.5561504364014,0.0,0.5,0.0,0.0,9.0,0.0,47.9866561889648,0.0,0.0,9.0,0.0,0.0,228.361831665039,0.0,0.0,0.0,194.132553100586,0.0,0.487032920122147,0.0,0.0,0.0,0.0,135.155410766602,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.80909824371338,0.0,1.0,0.0,2.4432008266449,0.0,0.0,0.0,0.0,1.4578629732132,3.31373596191406,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.0,0.0,0.0,-0.0963552892208099
-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.0,0.0,4.77183055877686,2.76151323318481,0.0,0.155933603644371,0.0,9.372727394104,1.88165390491486,0.0,-0.382040768861771,0.0,13.8004693984985,1.29783916473389,138.0,2.52726197242737,0.425308704376221,0.0,4.0,0.0,2.01895928382874,0.0,0.0,16.7302055358887,0.0,3.26357293128967,0.0,3.96599912643433,0.0,2.0,0.0,15.2702331542969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5,0.0,0.162714943289757,0.0,0.800000011920929,2.08284020423889,0.25,0.263788491487503,1.44741547107697,0.0,0.0,0.0,0.357752442359924,0.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,15.7148141860962,0.0,0.0,0.0,11.1858720779419,1.71298611164093,0.0,10.5820302963257,0.0,9.92727088928223,0.0,0.0,0.0,0.563091933727264,0.0,9.53385257720947,0.0,21.3672943115234,2.0,7.65975141525269,0.0,0.0,27.6468143463135,3.0,6.33019351959229,0.0,0.0,30.3209190368652,0.0,0.444444447755814,5.1583833694458,0.0,371.0,0.0,47.8661346435547,0.0,0.0,999.0,0.29264360666275,0.0,1635.28662109375,5.0,0.0,0.661460280418396,2078.9736328125,0.0,0.766487956047058,50.6418380737305,0.0,1.51622176170349,1.16455733776093,3283.14013671875,53.1858177185059,0.0,0.0,1175.06005859375,0.0,3314.45043945312,0.0,0.0,0.0,3050.47338867188,5.52356195449829,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.908832609653473,0.0,0.0,0.0,2.4911732673645,0.0,0.0,0.0,0.0,0.0,6.0,0.0,2.0,1.0,0.0,2.0,0.0,0.0,0.0,4.0,12.4051551818848,71.0599975585938,0.0,0.0,7.66728591918945,0.0,0.0,0.0,0.0,0.797630667686462,6.22032785415649,2.0,0.0,0.0,0.0,5.1489052772522,1.0,0.814444422721863,0.0,2.0,0.200447961688042,4.142991065979,-0.39625871181488
-InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.0303006786853075,0.0,6.40712785720825,3.11902236938477,0.0,0.0671673864126205,0.0,11.5166835784912,2.11770963668823,0.0,0.0280036497861147,1.0,18.1537322998047,1.3911064863205,142.0,0.25,-0.126031562685966,0.0,2.0,0.0,2.75357437133789,0.0,0.0,6.89236164093018,0.0,4.53292608261108,1.0,6.02814149856567,0.16666667163372,0.0,0.0,17.4156379699707,0.0,0.0,1.0,0.0,0.0,0.201184466481209,0.0,5.75,0.0,0.143905058503151,0.0,0.800000011920929,2.19809699058533,0.458566069602966,0.58327841758728,1.31556057929993,0.0,0.0,0.0,0.980404198169708,0.0,0.0,49.0,0.0,1.0,0.0,0.0,0.0,17.3863868713379,0.0,0.0,0.0,11.3402767181396,2.37026929855347,0.0,11.0792541503906,0.0680413842201233,10.0579414367676,0.0,0.0,0.0,0.983764111995697,0.0,8.63603973388672,0.0,16.2191200256348,2.0,7.38221883773804,0.0833333358168602,4.30178546905518,29.3122978210449,1.0,5.94660329818726,0.235702261328697,0.0,30.4879398345947,0.0,0.444444447755814,4.49699115753174,0.0,356.0,0.284517794847488,47.2551765441895,0.0,1.0,1115.0,0.206930264830589,0.0,1848.38940429688,0.0,0.125,1.08718776702881,2383.8544921875,0.0,0.665756344795227,57.165340423584,0.28571429848671,0.25,2.27339005470276,3744.2587890625,56.5798225402832,0.365148365497589,0.0,1473.08996582031,0.0,4093.80590820312,0.0,0.0,0.0,3598.466796875,5.58496236801147,0.0,0.0,2.0,0.142857149243355,0.0,0.0,0.0,0.0,2.0,0.854574024677277,0.0,0.0,0.0,5.13514757156372,0.0,0.63245552778244,0.0,0.0,0.0,4.0,0.0,7.0,0.0,0.0,3.0,1.0,0.0,0.0,3.0,13.2510347366333,147.880004882812,0.0,0.0,7.63234901428223,0.0,0.0,0.0,1.0,1.10323464870453,6.44536304473877,0.0,0.333333343267441,0.0304290316998959,0.0,5.30238199234009,3.0,0.850003778934479,0.0,2.0,0.352926284074783,4.19048261642456,-0.452351659536362
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,0.0,0.492799282073975,0.946504533290863,0.0,0.0339780114591122,0.0,0.348461717367172,0.58089143037796,0.0,-0.0256960652768612,1.0,0.246399641036987,0.348252266645432,52.0,13.1851243972778,-0.00233474373817444,0.0,0.0,0.0,0.157735019922256,0.0,0.0,0.0,0.0,0.111535504460335,0.0,0.0788675099611282,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,1.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,10.6484184265137,0.0,0.0,0.0,6.80806064605713,0.288675129413605,0.0,4.77696895599365,0.0,3.24740028381348,0.0,0.0,0.0,0.0,0.0,1.83080685138702,0.0,0.0,0.0,1.16957592964172,0.0,0.0,15.4944448471069,0.0,0.738626778125763,0.0,0.0,14.2458248138428,0.0,0.5,0.459787994623184,0.0,237.0,0.0,14.0520219802856,0.0,0.0,435.0,0.0,0.0,615.350280761719,0.0,0.0,0.0,600.62890625,0.0,0.839914560317993,12.9965543746948,0.0,0.0,0.0,588.972717285156,10.6644620895386,0.0,0.0,1187.03002929688,0.0,529.642578125,0.0,0.0,0.0,458.259735107422,4.80735492706299,0.0,0.0,2.0,0.0909090936183929,0.0,0.0,0.0,0.0,1.0,3.81913924217224,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,9.66663646697998,32.6699981689453,0.0,0.0,5.85312223434448,0.0,0.0,0.0,0.0,0.141421362757683,3.93777942657471,0.0,1.0,0.0,0.0,2.47465872764587,2.0,0.0618683211505413,1.0,9.0,0.0,1.51533627510071,-0.0366798937320709
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0365601144731045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,1.73205077648163,0.577350258827209,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,0.0,0.0,8.85521221160889,0.0,0.5,0.0,0.0,9.0,0.0,26.1382598876953,0.0,0.0,9.0,0.0,0.0,177.885971069336,0.0,0.0,0.0,151.20263671875,0.0,0.623540103435516,0.0,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.97903060913086,0.0,0.0,0.0,1.96396100521088,0.0,0.0,0.0,0.0,0.841697573661804,2.22692251205444,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.0,0.0,0.0,-0.109680347144604
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,0.40824830532074,0.144337564706802,0.0,0.0128357857465744,0.0,0.433012694120407,0.0,0.0,0.00833440199494362,0.0,0.0,0.0,26.0,1.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,1.0,0.0,0.216506347060204,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0721687823534012,0.0,0.5,0.979591846466064,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.40577745437622,0.0,0.0,0.0,2.8938467502594,0.288675129413605,0.0,2.38962864875793,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.288675129413605,0.0,0.0,6.71997594833374,0.0,0.0,0.0,0.0,6.66474103927612,0.0,0.333333343267441,0.0,0.0,29.0,0.0,8.02472877502441,0.0,0.0,26.0,0.144337564706802,0.0,240.728927612305,0.0,0.0,0.144337564706802,249.101669311523,0.0,0.598579823970795,2.0,0.0,0.0,0.0,279.905395507812,0.0,0.0,0.0,226.020004272461,0.0,68.8050308227539,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.99156379699707,25.7800006866455,0.0,0.0,2.36180734634399,0.0,0.5,0.0,2.0,0.144337564706802,1.62993609905243,0.0,0.0,0.0,0.0,1.02604758739471,4.0,0.126900359988213,0.0,2.0,0.0,0.649519026279449,-0.0846203714609146
-InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0402007550001144,0.0,14.3786478042603,5.23520517349243,0.0,-0.0371072590351105,0.0,21.7000999450684,3.30561685562134,0.0,-0.122197970747948,0.0,32.5541152954102,2.21138381958008,334.0,9.36526298522949,-0.0319770239293575,0.0,2.0,0.0,4.83128023147583,4.0,0.0,37.7282447814941,0.0,6.02508497238159,0.0,7.38324213027954,0.0,2.0,0.0,49.4343185424805,0.0,0.0,2.0,0.0,0.0,0.0,0.0,19.0768928527832,0.0,0.0,0.0,0.928571403026581,11.0048208236694,8.25507259368896,0.125863581895828,2.41305565834045,0.0,0.0,0.0,0.273863315582275,0.0,0.0,114.0,0.0,4.0,0.0,0.0,0.0,44.2749290466309,0.0,0.0,0.0,27.8261032104492,8.67250442504883,0.0,29.3182983398438,1.15470051765442,22.0939540863037,0.0,0.0,0.0,2.47303819656372,0.0,18.5755004882812,0.0,0.0,6.0,15.7927083969116,0.524377405643463,0.0,99.0624465942383,0.0,11.3822622299194,0.0,0.0,106.065574645996,0.0,0.481481492519379,9.72194004058838,0.0,2704.0,0.0,133.952713012695,0.0,0.0,18484.0,0.0,0.0,5283.80859375,14.0,0.0476190485060215,0.33791571855545,6368.69580078125,0.0,0.694719076156616,148.746276855469,0.868474066257477,0.142857149243355,0.897162735462189,9619.6357421875,164.513732910156,0.0,0.0,5109.259765625,0.0,10575.486328125,0.0,0.0,0.0,10090.6982421875,6.90689039230347,0.0,0.0,2.0,0.111111111938953,0.0,0.0,0.0,0.0,10.0,3.17064237594604,0.0,0.0,0.0,5.05966854095459,0.0,0.0,0.0,0.0,0.0,26.0,0.0,6.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,32.1336059570312,404.420013427734,0.0,0.0,19.4122619628906,0.0,1.29482793807983,0.0,2.0,2.8212103843689,15.6637554168701,0.0,0.0,0.129261121153831,0.0,10.6432332992554,0.0,1.54294872283936,2.0,0.0,0.536275088787079,7.37206745147705,-0.630253970623016
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,3.64273452758789,1.95223665237427,0.0,-0.149364098906517,0.0,4.97606754302979,0.998824298381805,0.0,-0.0746820494532585,0.0,7.01965713500977,0.28571429848671,60.0,0.0,-3.46944695195361e-18,0.0,0.0,6.0,4.48108768463135,0.0,0.0,0.0,0.0,6.42127370834351,0.0,9.34938430786133,0.0,0.0,0.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.3950617313385,0.0,0.0,0.0,0.25,1.5625,0.0,0.0370370373129845,0.0,0.0,0.0,0.0,0.251976311206818,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,9.46410179138184,0.0,0.0,0.0,5.46410179138184,1.15470051765442,0.0,5.154700756073,0.0,4.97606754302979,0.0,0.0,0.0,0.666666686534882,0.0,2.87293410301208,0.0,9.12546539306641,0.0,1.65868926048279,0.0,0.0,58.2765197753906,0.0,0.829344630241394,0.0,0.0,23.7104244232178,0.0,0.200000002980232,0.222222223877907,0.0,102.0,0.0,41.4208488464355,0.0,0.0,174.0,0.0,0.0,1161.49096679688,0.0,0.0,0.0370370373129845,1349.00231933594,0.0,0.532800793647766,90.6973724365234,0.0,0.0,0.222222223877907,1878.3134765625,69.986946105957,0.0,0.0,192.059997558594,0.0,1810.26770019531,0.0,0.0,0.0,871.111022949219,4.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,10.2674617767334,0.0,0.0,0.0,5.92792224884033,0.0,0.0,0.0,0.0,1.30930733680725,5.69027423858643,0.0,0.0,0.0,0.0,5.8567099571228,0.0,0.298728197813034,0.0,0.0,0.857142865657806,3.38137316703796,3.46944695195361e-18
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,0.0,0.492799282073975,1.09478890895844,0.0,-0.00900765787810087,,0.594861328601837,0.193185165524483,0.0,0.0120705673471093,1.0,0.492799282073975,0.0500000007450581,34.0,3.30192732810974,-0.0241726636886597,,0.0,,0.182246178388596,,0.0,0.0,0.0,0.280940115451813,0.0,0.315659642219543,0.0,0.0,0.0,6.125,0.0,0.0,0.0,0.0,0.0,0.0,,3.11111116409302,0.0,0.0,0.0,0.666666686534882,1.79999995231628,0.0,0.136930644512177,0.0,1.0,0.0,,0.0612372420728207,0.0,,7.0,0.0,0.0,0.0,,0.0,5.81999111175537,0.0,,,3.9318516254425,0.20412415266037,0.0,2.91228413581848,0.0,2.30209517478943,0.0,,,0.0,,1.59538793563843,,0.0,0.0,1.10517168045044,0.0,0.0,15.6221981048584,0.0,0.348461717367172,0.0,,12.585394859314,,0.400000005960464,0.144337564706802,0.0,60.0,0.0,13.5577774047852,0.0,0.0,64.0,0.0,,418.847747802734,0.0,0.0,0.102062076330185,436.269897460938,,0.535918354988098,10.1100187301636,0.0,0.0,0.0721687823534012,484.657897949219,5.77764797210693,0.0,,200.039993286133,0.0,328.240112304688,0.0,0.0,0.0,97.3266677856445,4.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,5.35584735870361,57.9700012207031,,,3.7470805644989,0.0,0.0,,0.0,0.100000001490116,2.87243008613586,0.0,1.0,0.0,0.0,2.04544568061829,4.0,0.0928518250584602,1.0,4.0,0.0,1.51918494701385,-0.0431623421609402
-InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0299336053431034,0.0,11.4211730957031,4.94550085067749,0.0,0.0574276857078075,0.0,15.9002923965454,2.9638843536377,0.0,0.0667069405317307,0.0,22.8998527526855,1.63562417030334,296.0,19.22975730896,-0.0635540559887886,0.0,1.0,0.0,4.13205909729004,3.0,0.0,40.2944183349609,0.0,4.94287729263306,0.0,6.25816869735718,0.0,2.0,0.0,43.5754089355469,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0926647186279,0.0,0.0,0.0,0.933333337306976,10.9936227798462,4.263108253479,0.145334750413895,0.708947658538818,0.0,0.0,0.0,0.269423484802246,0.0,0.0,94.0,0.0,2.0,0.0,0.0,0.0,39.0010604858398,0.0,0.0,0.0,25.3850173950195,6.67361116409302,0.0,25.87473487854,0.781474411487579,19.8502044677734,0.0,0.0,0.0,1.69048857688904,0.0,15.802526473999,0.0,17.0322761535645,7.0,13.6181535720825,0.364250779151917,0.0,81.5679016113281,0.0,10.1518077850342,0.0,0.0,89.0658493041992,0.0,0.482758611440659,6.96119689941406,0.0,2639.0,0.0,113.970138549805,0.0,0.0,15558.0,0.0,0.0,4515.97607421875,14.0,0.0,0.413860529661179,5351.654296875,0.0,0.652306079864502,120.709259033203,0.0,0.0,0.846838653087616,7820.77294921875,123.27668762207,0.0,0.0,5059.169921875,0.0,8203.173828125,0.0,0.0,0.0,7567.369140625,6.75488758087158,0.0,0.0,3.0,0.234268993139267,0.0,0.0,0.0,0.0,7.0,6.36754894256592,0.0,0.0,0.0,5.8851318359375,0.0,0.0,0.0,0.0,0.0,27.0,0.0,2.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,29.9956893920898,243.429992675781,0.0,0.0,18.2410659790039,0.0,1.29482793807983,0.0,1.0,2.44233775138855,14.6299867630005,0.0,0.0,0.094130240380764,0.0,9.90606212615967,3.0,0.904663622379303,3.0,0.0,0.401662617921829,6.68479299545288,-0.420519858598709
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,1.33333337306976,0.0,0.0,-0.0672608613967896,0.0,0.0,0.0,0.0,0.0448405742645264,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,4.0,1.4578629732132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0,0.0,0.0,2.64273452758789,0.666666686534882,0.0,2.48803377151489,0.0,1.33333337306976,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,36.8510131835938,0.0,0.0,0.0,0.0,12.8069496154785,0.0,0.333333343267441,0.0,0.0,24.0,0.0,29.2324562072754,0.0,0.0,29.0,0.0,0.0,374.542022705078,0.0,0.0,0.0,360.666381835938,0.0,0.594177007675171,34.8510131835938,0.0,0.0,0.0,356.131713867188,0.0,0.0,0.0,5.03999996185303,0.0,182.736328125,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.53557348251343,0.0,0.0,0.0,2.51778674125671,0.0,0.0,0.0,0.0,0.642857134342194,2.41960763931274,2.0,0.0,0.0,0.0,1.28571426868439,0.0,0.134521722793579,0.0,0.0,0.413265317678452,0.0,-0.0448405742645264
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,0.0,0.61237245798111,0.0,0.0,0.0282179713249207,,0.61237245798111,0.0,0.0,-0.0203725434839725,1.0,0.0,0.0,24.0,0.5,-0.00507174944505095,,0.0,0.0,0.240824833512306,0.0,0.0,0.0,0.0,0.181649655103683,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.16666650772095,0.0,0.0,0.0,1.0,2.66666674613953,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,6.0,0.0,0.0,0.0,,0.0,5.69867038726807,0.0,,,3.34606528282166,0.20412415266037,0.0,2.09077024459839,0.0,1.73205077648163,0.0,,,0.0,,0.866025388240814,,0.0,0.0,0.0,0.0,0.0,8.49444484710693,0.0,0.0,0.0,,7.24582433700562,,0.5,0.0,0.0,36.0,0.0,7.21820688247681,0.0,0.0,48.0,0.0,,213.901000976562,0.0,0.0,0.0,201.253967285156,,0.576482236385345,6.99655437469482,0.0,0.0,0.0,194.227340698242,3.66418385505676,0.0,,214.029998779297,0.0,154.646636962891,0.0,0.0,0.0,58.4854698181152,3.80735492706299,,,2.0,0.25,0.0,0.0,0.0,0.0,1.0,2.30940103530884,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,4.71688890457153,32.6699981689453,,,2.42924332618713,0.0,0.0,,0.0,0.100000001490116,1.22055470943451,0.0,1.0,0.0,0.0,0.845526337623596,4.0,0.0585289783775806,1.0,2.0,0.0,0.339076846837997,-0.0320381671190262
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,0.0,1.25592231750488,0.584344267845154,0.0,0.249255999922752,0.0,2.40841889381409,0.368961304426193,0.0,-0.252439826726913,0.0,2.43677186965942,0.0523368380963802,56.0,0.0,0.194190248847008,0.0,3.0,0.0,0.464261829853058,0.0,0.0,2.30940103530884,0.0,0.732688903808594,0.0,0.645101487636566,0.0,0.0,0.0,10.0833330154419,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.296875,0.0,0.0,0.0,1.0,3.515625,0.0,0.0226804614067078,0.825481832027435,0.0,0.0,0.0,0.0546201802790165,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,9.13782787322998,0.0,0.0,0.0,5.57538747787476,1.18972265720367,0.0,5.41302490234375,0.0,3.0808801651001,0.0,0.0,0.0,0.0,0.0,2.97274971008301,0.0,2.38110160827637,0.0,1.64266431331635,0.0,0.0,15.0978765487671,0.0,1.33633148670197,0.0,0.0,14.3246440887451,0.0,0.5,0.291257828474045,0.0,114.0,0.0,20.9801425933838,0.0,0.0,202.0,0.0,0.0,479.616424560547,0.0,0.0,0.0680413842201233,520.124084472656,0.0,0.773905038833618,14.9925518035889,0.0,1.19055080413818,0.184195280075073,660.572082519531,15.2093982696533,0.0,0.0,544.039978027344,0.0,558.152465820312,0.0,0.0,0.0,429.277130126953,4.58496236801147,0.0,0.0,3.0,0.57235711812973,0.0,0.0,0.0,0.0,1.0,0.944940805435181,0.0,0.0,0.0,4.44007921218872,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,7.57215070724487,44.7599983215332,0.0,0.0,4.05795669555664,0.0,0.0,0.0,0.0,0.414266437292099,2.92510581016541,1.0,0.0,0.0,0.0,1.58915197849274,5.0,0.582213878631592,0.0,1.0,0.0,1.2160941362381,-0.398548871278763
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,0.0,1.47827804088593,0.524786233901978,0.0,0.000468422949779779,0.0,1.55802857875824,0.148059085011482,0.0,0.00116423820145428,0.0,2.07593297958374,0.0138888889923692,42.0,1.65096366405487,-0.0036170668900013,0.0,0.0,0.0,0.602670907974243,0.0,0.0,5.85380077362061,0.0,0.524786233901978,0.0,0.638621687889099,0.0,0.0,0.0,7.11111116409302,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.0,0.0,0.666666686534882,1.70414197444916,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0620014108717442,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0,0.0,0.0,4.19837713241577,0.760079681873322,0.0,3.87279200553894,0.0,2.86036610603333,0.0,0.0,0.0,0.16666667163372,0.0,1.81676292419434,0.0,1.65096366405487,2.0,1.33160018920898,0.0,0.0,9.35998821258545,0.0,0.504473328590393,0.0,0.0,9.16618537902832,0.0,0.400000005960464,0.0680413842201233,0.0,67.0,0.0,12.3323707580566,0.0,0.0,84.0,0.0,0.0,475.755249023438,3.0,0.0,0.0680413842201233,513.632202148438,0.0,0.518728017807007,10.498556137085,0.0,0.0,0.20412415266037,646.986633300781,4.33237028121948,0.0,0.0,328.010009765625,0.0,496.295166015625,0.0,0.0,0.0,175.91911315918,4.16992521286011,0.0,0.0,2.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,2.44948983192444,0.0,0.0,0.0,2.80396580696106,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.80940103530884,26.0200004577637,0.0,0.0,3.02670907974243,0.0,0.0,0.0,0.0,0.394337564706802,2.36004233360291,0.0,0.0,0.0,0.0,1.43473982810974,2.0,0.0171017944812775,0.0,0.0,0.0481125228106976,0.759900152683258,-0.00756432581692934
-InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.0,0.0,6.86149024963379,4.34945487976074,0.0,-0.182170793414116,0.0,9.97192478179932,2.70060682296753,0.0,-0.0133869862183928,0.0,14.8875532150269,1.34049153327942,122.0,0.0,0.0755528509616852,0.0,1.0,0.0,11.1241140365601,0.0,0.0,0.0,0.0,17.7992458343506,0.0,25.9881248474121,0.0,0.0,0.0,19.3263893127441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.08692455291748,0.0,0.0,0.0,1.0,3.2544379234314,0.0,0.03125,0.0,0.0,0.0,0.0,0.319626659154892,0.0,0.0,46.0,0.0,0.0,0.0,0.0,0.0,17.6353092193604,0.0,0.0,0.0,10.5899991989136,2.19666647911072,0.0,10.1545791625977,0.0,9.88047313690186,0.0,0.0,0.0,1.20315861701965,0.0,6.56309461593628,0.0,22.3797340393066,0.0,4.59918737411499,0.0,0.0,456.355377197266,0.0,3.18065547943115,0.0,0.0,81.1909408569336,0.0,0.5,1.79964232444763,0.0,368.0,0.0,151.381881713867,0.0,0.0,1096.0,0.0,0.0,3610.58837890625,12.0,0.0,0.0740740746259689,4289.15673828125,0.0,0.834596693515778,537.89453125,0.0,0.0,0.422748655080795,6266.685546875,493.314270019531,0.0,0.0,70.1100006103516,0.0,6869.4404296875,0.0,0.0,0.0,5245.12451171875,5.52356195449829,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0478591918945,9.22999954223633,10.0,0.0,13.2280530929565,0.0,0.0,0.0,0.0,2.55701327323914,11.8301153182983,0.0,0.0,0.0,0.0,14.5842199325562,0.0,0.318356186151505,0.0,0.0,2.12901735305786,7.79506397247314,-0.0405459180474281
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,0.0,1.06903564929962,0.192866832017899,0.0,0.112496584653854,0.0,1.49162459373474,0.0640766695141792,0.0,-0.0670111775398254,1.0,1.38388347625732,0.0158113874495029,42.0,1.10520946979523,-0.105968192219734,0.0,0.0,0.0,0.225358620285988,0.0,0.0,1.31037068367004,0.0,0.234326258301735,0.0,0.170290693640709,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.69421482086182,0.0,0.0,0.0,0.75,4.44444465637207,0.646330416202545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,8.69023418426514,0.0,0.0,0.0,5.25674867630005,0.402368932962418,0.0,3.72296214103699,0.0,2.73259806632996,0.0,0.0,0.0,0.117851130664349,0.0,1.95284569263458,0.0,0.0,0.0,0.925528645515442,0.0,0.0,14.4033708572388,0.0,0.284517794847488,0.0,0.0,12.2423791885376,0.0,0.428571432828903,0.0833333358168602,0.0,103.0,0.0,14.017219543457,0.0,0.0,172.0,0.0,0.0,377.940277099609,0.0,0.0,0.0,384.403167724609,0.0,0.708052039146423,15.2938442230225,0.0,0.0,0.0,420.789245605469,14.708324432373,0.0,0.0,331.059997558594,0.0,404.566558837891,0.0,0.0,0.0,312.366851806641,4.45943164825439,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.965489387512207,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.2656364440918,85.4899978637695,0.0,0.0,3.20918464660645,0.0,0.333333343267441,0.0,0.0,0.115432038903236,1.70274019241333,0.0,1.41421353816986,0.0,0.0,0.940762579441071,4.0,0.305188626050949,2.0,3.0,0.0141421351581812,0.495105147361755,-0.188027054071426
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.153912678360939,0.0,0.0,0.0,0.0,-0.0687064453959465,0.0,0.0,0.0,14.0,0.5,0.0152375204488635,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.35355341434479,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,21.1999759674072,0.0,0.0,0.0,0.0,8.56765842437744,0.0,0.5,0.0,0.0,24.0,0.0,8.86397171020508,0.0,0.0,20.0,0.0,0.0,156.442977905273,0.0,0.0,0.0,131.628326416016,0.0,0.627651691436768,5.90347480773926,0.0,0.0,0.0,94.4086608886719,8.71275329589844,0.0,0.0,44.0299987792969,0.0,58.8737564086914,0.0,0.0,0.0,22.8639373779297,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.09024858474731,9.22999954223633,0.0,0.0,2.18091773986816,0.0,0.0,0.0,0.0,0.0,0.858777821063995,0.0,0.0,0.0,0.0,0.462910056114197,0.0,0.28129854798317,0.0,2.0,0.0,0.262445330619812,-0.241093024611473
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,0.0,0.921654641628265,0.269578874111176,0.0,-0.132803082466125,,1.09341299533844,0.0865333676338196,0.0,0.080247737467289,1.0,1.17466759681702,0.0129099441692233,42.0,2.40685200691223,-0.0187280792742968,,0.0,,0.284740597009659,,0.0,2.14913988113403,0.0,0.283994674682617,0.0,0.211227580904961,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.69421482086182,0.0,0.0,0.0,0.75,5.28925609588623,1.16253924369812,0.0,0.0,0.0,0.0,,0.0,,,11.0,0.0,3.0,0.0,,0.0,8.69023418426514,0.0,,,5.23991203308105,0.492799282073975,0.0,3.8120710849762,0.0,2.70689940452576,0.0,,,0.0,,1.63259243965149,,0.0,0.0,1.04337978363037,0.0,0.0,14.8178520202637,0.0,0.402368932962418,0.0,,12.2421007156372,,0.428571432828903,0.0833333358168602,0.0,105.0,0.0,13.5465745925903,0.0,0.0,176.0,0.0,,366.863006591797,0.0,0.0,0.0,375.336242675781,,0.595635116100311,14.3762331008911,0.0,0.0,0.0,406.310699462891,13.1549510955811,0.0,,374.059997558594,0.0,362.278961181641,0.0,0.0,0.0,290.172515869141,4.45943164825439,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,6.05009365081787,93.3600006103516,,,3.22218060493469,0.0,0.0,,0.0,0.229099437594414,2.05428457260132,0.0,1.0,0.0,0.0,1.10583126544952,4.0,0.345785915851593,1.0,4.0,0.0,0.581884324550629,-0.0820218622684479
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,0.0,0.492799282073975,0.152549713850021,0.0,0.0416407063603401,,0.679412364959717,0.0372678004205227,0.0,-0.0338809154927731,1.0,0.492799282073975,0.0,32.0,2.94168281555176,0.000680255121551454,,0.0,,0.156294882297516,,0.0,0.0,0.0,0.162123441696167,0.0,0.0804737880825996,0.0,2.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,,6.125,0.0,0.0,0.0,1.0,4.5,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,8.0,0.0,0.0,2.0,,0.0,7.11288404464722,0.0,,,4.34606504440308,0.20412415266037,0.0,2.85162401199341,0.0,1.9711971282959,0.0,,,0.0,,1.3690824508667,,0.0,0.0,0.696923434734344,0.0,0.0,10.4944448471069,0.0,0.144337564706802,0.0,,9.24582481384277,,0.5,0.0,0.0,70.0,0.0,9.21820735931396,0.0,0.0,102.0,0.0,,344.421539306641,0.0,0.0,0.0,334.064422607422,,0.841713070869446,9.32892513275146,0.0,0.0,0.0,333.302703857422,7.99655437469482,0.0,,252.029998779297,0.0,293.166076660156,0.0,0.0,0.0,216.948318481445,4.16992521286011,,,0.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,3.18108296394348,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,5.28580331802368,32.6699981689453,,,2.64802289009094,0.0,0.0,,0.0,0.100000001490116,1.53059780597687,2.0,1.0,0.0,0.0,0.795167148113251,2.0,0.0672189965844154,1.0,2.0,0.0,0.439246505498886,-0.0429956614971161
-InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.0,0.0,2.33566164970398,0.741328060626984,0.0,-0.00435157911852002,0.0,3.09955525398254,0.363948464393616,0.0,0.0099865747615695,0.0,3.64803600311279,0.215779185295105,74.0,3.83851957321167,-0.125790327787399,0.0,1.0,0.0,0.932685673236847,0.0,0.0,10.4897899627686,0.0,1.08678328990936,0.0,1.02071511745453,0.0,1.0,0.0,14.0625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.66666650772095,0.0,0.0,0.0,1.0,4.42361116409302,0.814325273036957,0.0277777779847383,0.381571412086487,0.0,0.0,0.0,0.0252291187644005,0.0,0.0,21.0,0.0,1.0,0.0,0.0,0.0,12.1293916702271,0.0,0.0,0.0,7.54091262817383,1.20719146728516,0.0,6.65500354766846,0.0,4.95308971405029,0.0,0.0,0.0,0.232307806611061,0.0,3.54509949684143,0.0,3.71151256561279,1.0,2.34703993797302,0.0,0.0,62.3559684753418,0.0,1.4365941286087,0.0,0.0,23.3131351470947,0.0,0.5,0.955023646354675,0.0,236.0,0.0,35.0723724365234,0.0,0.0,479.0,0.0,0.0,940.775756835938,2.0,0.0,0.0833333358168602,1042.34143066406,0.0,0.88913494348526,42.4919700622559,0.0,0.0,0.107038088142872,1326.396484375,47.0218544006348,0.0,0.0,385.049987792969,0.0,1277.05493164062,0.0,0.0,0.0,1006.46496582031,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.22089838981628,0.0,0.0,0.0,0.962657153606415,0.0,0.0,0.0,0.0,0.0,8.0,0.0,3.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0226707458496,63.5999984741211,1.0,0.0,5.12492561340332,0.0,0.0,0.0,0.0,0.538583755493164,3.74247550964355,1.0,0.0,0.0,0.0,2.40836000442505,0.0,0.501053929328918,0.0,0.0,0.0748741030693054,1.47898554801941,-0.214857488870621
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,0.0,0.0,0.0113530382514,0.0,0.0,0.0,0.0,-0.0365978591144085,0.0,0.0,0.0,14.0,2.38110160827637,0.0198230687528849,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.12132024765015,0.0,0.0,0.0,2.41421365737915,0.0,0.0,1.35355341434479,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,20.4255065917969,0.0,0.0,0.0,0.0,7.90347480773926,0.0,0.5,0.0,0.0,24.0,0.0,6.90347480773926,0.0,0.0,20.0,0.0,0.0,206.063125610352,0.0,0.0,0.0,174.897933959961,0.0,0.922166585922241,5.90347480773926,0.0,0.0,0.0,125.042137145996,8.71275329589844,0.0,0.0,44.0200004577637,0.0,74.689338684082,0.0,0.0,0.0,28.1061096191406,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,0.0,2.19801902770996,0.0,0.0,0.0,0.0,0.0,1.0765768289566,1.0,0.0,0.0,0.0,0.534522473812103,1.0,0.0772592276334763,0.0,1.0,0.0,0.303045749664307,-0.0332078598439693
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,0.0,0.492799282073975,0.0182574186474085,0.0,-0.0158050321042538,,0.40824830532074,0.0,0.0,0.0271127112209797,1.0,0.20412415266037,0.0,24.0,1.0,-0.0589582063257694,,0.0,0.0,0.157735019922256,0.0,0.0,0.0,0.0,0.085546188056469,0.0,0.0182574186474085,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,,4.16666650772095,0.0,0.0,0.0,0.666666686534882,3.83999991416931,0.200000002980232,0.0,0.0,0.0,0.0,,0.0,0.0,,5.0,0.0,1.0,0.0,,0.0,5.69867038726807,0.0,,,3.30806040763855,0.288675129413605,0.0,2.30209517478943,0.0,1.47839784622192,0.0,,,0.0,,0.696923434734344,,0.0,0.0,0.20412415266037,0.0,0.0,9.26891422271729,0.0,0.0,0.0,,7.57791662216187,,0.400000005960464,0.0,0.0,45.0,0.0,7.38411378860474,0.0,0.0,50.0,0.0,,181.283050537109,0.0,0.0,0.0,171.201019287109,,0.530952453613281,6.38383531570435,0.0,0.0,0.0,163.016357421875,4.21764993667603,0.0,,154.039993286133,0.0,112.257606506348,0.0,0.0,0.0,54.1669654846191,3.80735492706299,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,4.16410255432129,52.9000015258789,,0.0,1.96224331855774,0.0,0.0,,0.0,0.141421362757683,1.18651235103607,0.0,1.0,0.0,0.0,0.562991499900818,2.0,0.158046767115593,1.0,2.0,0.0,0.185546189546585,-0.059879194945097
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,0.0,2.12078189849854,0.284269422292709,0.0,0.545852959156036,0.0,1.92951393127441,0.146458253264427,0.0,-0.253500878810883,0.0,1.3216780424118,0.0,46.0,0.0,-0.153742998838425,0.0,3.0,2.0,0.504617691040039,0.0,0.0,1.0,0.0,0.386088639497757,0.0,0.272350877523422,0.0,1.0,1.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.79289960861206,0.0,0.0,0.0,1.0,4.44444465637207,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,8.90577697753906,0.0,0.0,0.0,5.03782272338867,1.33502495288849,0.0,4.45028877258301,0.176776692271233,3.03234791755676,0.0,0.0,0.0,0.0,0.0,1.24069023132324,0.0,0.0,0.0,0.901047587394714,0.0,0.0,35.1737976074219,0.0,0.40824830532074,0.0,0.0,24.6407566070557,0.0,0.5,0.0,0.0,94.0,0.0,34.3316535949707,0.0,0.0,168.0,0.0,0.0,341.682891845703,0.0,0.0,0.0,340.519897460938,0.0,0.729863286018372,22.4316387176514,0.0,1.5,0.0,375.244720458984,22.2203903198242,0.0,0.0,179.070007324219,0.0,310.168304443359,0.0,0.0,0.0,243.106704711914,4.45943164825439,0.0,0.0,2.0,0.25,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.6492862701416,54.5699996948242,0.0,0.0,3.57076072692871,0.0,0.0,0.0,0.0,0.553819298744202,2.79270768165588,2.0,0.0,0.0186432246118784,0.0,1.21125984191895,0.0,0.62253075838089,0.0,0.0,0.0,0.517270445823669,-0.606948912143707
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,0.0,0.492799282073975,0.216836333274841,0.0,-0.127072513103485,0.0,0.348461717367172,0.0975546464323997,0.0,0.0137762976810336,0.0,0.246399641036987,0.0353217720985413,36.0,2.94168281555176,0.0797282829880714,0.0,0.0,0.0,0.0719958618283272,0.0,0.0,1.59054148197174,0.0,0.0414556711912155,0.0,0.0254543796181679,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,1.0,7.0,0.543690204620361,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,7.81999111175537,0.0,0.0,0.0,4.80806064605713,0.288675129413605,0.0,3.3627552986145,0.0,2.24740028381348,0.0,0.0,0.0,0.0,0.0,1.12370014190674,0.0,0.0,0.0,0.669575989246368,0.0,0.0,13.0433835983276,0.0,0.378354996442795,0.0,0.0,10.7162055969238,0.0,0.5,0.246399641036987,0.0,109.0,0.0,11.0482978820801,0.0,0.0,153.0,0.0,0.0,301.804840087891,0.0,0.0,0.0,293.374176025391,0.0,0.80750834941864,10.3244895935059,0.0,0.0,0.0,282.123168945312,7.57763814926147,0.0,0.0,271.049987792969,0.0,235.188873291016,0.0,0.0,0.0,177.470901489258,4.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.53935098648071,78.7600021362305,0.0,0.0,2.98719310760498,0.0,0.25,0.0,1.0,0.0645497217774391,1.70863246917725,1.0,0.0,0.0,0.0,0.906039774417877,3.0,0.35296893119812,1.0,4.0,0.0,0.445021569728851,-0.100357033312321
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,0.0,0.0,5.90347480773926,0.0,0.5,0.0,0.0,6.0,0.0,8.71275329589844,0.0,0.0,4.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,64.7898406982422,0.0,0.617235898971558,0.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,0.909137308597565,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,1.0,0.0,0.0,-0.0697282329201698
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,0.0,1.99129748344421,0.660433828830719,0.0,0.191924899816513,0.0,1.60202610492706,0.272253513336182,0.0,-0.0961920469999313,1.0,2.31512570381165,0.112152680754662,60.0,3.30192732810974,-0.00862500723451376,0.0,0.0,1.0,0.673308968544006,0.0,0.0,6.29469060897827,0.0,0.459647655487061,0.0,0.55603301525116,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.02422142028809,0.0,0.0,0.0,1.0,3.70370364189148,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0453859269618988,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,9.84493541717529,0.0,0.0,0.0,6.09222412109375,1.0618349313736,0.0,5.5829005241394,0.0,3.97861790657043,0.0,0.0,0.0,0.235702261328697,0.0,2.36276650428772,0.0,0.965489387512207,0.0,2.03083920478821,0.0,0.0,22.2071990966797,0.0,1.00364136695862,0.0,0.0,16.1147556304932,0.0,0.5,0.59160703420639,0.0,157.0,0.0,22.7027645111084,0.0,0.0,268.0,0.0,0.0,706.278747558594,2.0,0.0,0.0833333358168602,765.173095703125,0.0,0.731638610363007,20.730676651001,0.0,0.0,0.142258897423744,946.469360351562,13.1144771575928,0.0,0.0,420.040008544922,0.0,801.541137695312,0.0,0.0,0.0,540.240295410156,4.70043992996216,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,1.0,1.46059346199036,0.0,0.0,0.0,1.56827390193939,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,8.29875659942627,32.3400001525879,0.0,0.0,4.21047210693359,0.0,0.0,0.0,1.0,0.541565895080566,3.26790857315063,0.0,0.5,0.0,0.0,1.75364923477173,0.0,0.261200189590454,0.0,0.0,0.0456435456871986,0.89448881149292,-0.227284252643585
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,0.0,1.40924251079559,0.336528807878494,0.0,0.220686107873917,,1.94750583171844,0.104134857654572,0.0,-0.232845887541771,1.0,2.06838130950928,0.0136930635198951,46.0,1.0,0.0812979564070702,,0.0,0.0,0.292250484228134,0.0,0.0,2.14913988113403,0.0,0.281288683414459,0.0,0.250691950321198,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,0.0,0.0,0.0,,3.40828394889832,0.0,0.0,0.0,1.0,1.99111115932465,0.655185341835022,0.025000000372529,0.0,0.0,0.0,,0.032566886395216,0.0,,12.0,0.0,1.0,0.0,,0.0,7.56047773361206,0.0,,,4.73638200759888,0.6910440325737,0.0,4.06383609771729,0.0,3.13352584838867,0.0,,,0.117851130664349,,2.33458280563354,,0.5,0.0,1.39430165290833,0.0,0.0,13.4033708572388,0.0,0.830066502094269,0.0,,12.2423791885376,,0.5,0.144337564706802,0.0,84.0,0.0,16.5706844329834,0.0,0.0,116.0,0.0,,350.185882568359,0.0,0.0,0.0680413842201233,385.669128417969,,0.671822369098663,15.40456199646,0.0,0.0,0.184195280075073,484.277954101562,10.4862394332886,0.0,,135.059997558594,0.0,388.949584960938,0.0,0.0,0.0,171.336288452148,4.32192802429199,,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,,0.0,5.01956462860107,82.3300018310547,,0.0,2.65090656280518,0.0,0.333333343267441,,0.0,0.182246178388596,1.76539707183838,1.0,1.41421353816986,0.0,0.0,1.09128057956696,1.0,0.327274858951569,2.0,2.0,0.0129099441692233,0.601315200328827,-0.223497062921524
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,0.0,0.6910440325737,0.048240453004837,0.0,-0.0150112127885222,,0.902368903160095,0.0,0.0,0.0180034972727299,1.0,0.666666686534882,0.0,30.0,0.0,-0.0496573746204376,,0.0,0.0,0.221034348011017,0.0,0.0,1.0,0.0,0.269662320613861,0.0,0.0996624082326889,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.9375,0.0,0.0,0.0,0.666666686534882,5.0,0.200000002980232,0.0,0.0,0.0,0.0,,0.0,0.0,,6.0,0.0,1.0,0.0,,0.0,6.56891393661499,0.0,,,3.66390252113342,0.696923434734344,0.0,3.14296913146973,0.0,1.57069683074951,0.0,,,0.0,,0.971404492855072,,0.0,0.0,0.333333343267441,0.0,0.0,10.2689142227173,0.0,0.0,0.0,0.0,8.57791614532471,,0.400000005960464,0.0,0.0,54.0,0.0,9.71620559692383,0.0,0.0,71.0,0.0,,245.543685913086,0.0,0.0,0.0,239.752548217773,,0.719614148139954,7.55002069473267,0.0,0.0,0.0,251.288970947266,6.38383531570435,0.0,0.0,233.039993286133,0.0,170.74543762207,0.0,0.0,0.0,119.114356994629,4.0,,0.0,2.0,0.25,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,5.03434610366821,52.9000015258789,,0.0,2.38981294631958,0.0,0.0,,0.0,0.323995530605316,1.77089428901672,0.0,1.0,0.0,0.0,0.667832374572754,2.0,0.148202463984489,1.0,1.0,0.0,0.41572168469429,-0.0514361634850502
-InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.0,0.0,2.83955383300781,1.32508969306946,0.0,0.0887652561068535,0.0,4.52105855941772,0.720633685588837,0.0,0.190553590655327,0.0,6.01738595962524,0.410250902175903,106.0,7.4118709564209,-0.331035315990448,0.0,2.0,0.0,0.935856699943542,0.0,0.0,16.784143447876,0.0,1.18002331256866,0.0,1.25627017021179,0.0,0.0,0.0,18.3402652740479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.33333301544189,0.0,0.0,0.0,0.857142865657806,4.75,0.0769230797886848,0.0481125228106976,0.565685451030731,0.0,0.0,0.0,0.0652146935462952,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,15.9493827819824,0.0,0.0,0.0,10.72740650177,1.0,0.0,8.58043003082275,0.0,7.39518117904663,2.0,0.0,0.0,0.25,0.0,6.08401489257812,0.0,5.26933193206787,2.0,4.89532232284546,0.0,0.0,25.8178520202637,0.0,3.27899479866028,0.0,0.0,25.6572933197021,0.0,0.461538463830948,2.2660276889801,0.0,436.0,0.0,33.100040435791,0.0,0.0,1119.0,0.0,0.0,1240.69995117188,6.0,0.0,0.136082768440247,1438.11962890625,0.0,0.808949291706085,37.7642250061035,0.0,0.142857149243355,0.271017521619797,1963.3369140625,35.9856605529785,0.0,0.0,763.059997558594,0.0,2071.6337890625,0.0,0.0,0.0,1742.03283691406,5.45943164825439,0.0,0.0,2.0,0.111111111938953,0.0,0.0,0.0,0.0,2.0,2.94648861885071,0.0,0.0,0.0,2.7623987197876,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,11.9915218353271,77.3199996948242,0.0,0.0,6.25348806381226,0.0,0.111111111938953,0.0,0.0,0.413617253303528,4.17943716049194,0.0,0.0,0.0,0.0,3.02496814727783,0.0,0.773589551448822,2.0,0.0,0.0582068078219891,1.99745404720306,-0.5117227435112
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,0.0,1.99279928207397,0.577647268772125,0.0,0.136004030704498,0.0,2.15552163124084,0.370777666568756,0.0,0.00148752145469189,1.0,1.41644966602325,0.178276523947716,76.0,6.12046384811401,-0.1936144977808,,0.0,0.0,0.396531909704208,0.0,0.0,0.0,0.0,0.386255383491516,3.65134453773499,0.248388692736626,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,,7.43801641464233,0.0,0.0,0.0,1.0,12.25,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,16.0,0.0,0.0,0.0,,0.0,13.5270977020264,0.0,,0.0,7.63895845413208,3.32544445991516,0.0,8.18005084991455,0.70710676908493,3.65564846992493,0.0,,,0.0,0.0,2.39472055435181,,0.0,0.0,1.39384686946869,0.0,0.0,27.5067100524902,0.0,1.18459379673004,0.0,0.0,20.736536026001,,0.5,0.811367690563202,0.0,250.0,0.0,35.7211837768555,0.0,2.0,638.0,0.0,,496.886291503906,0.0,0.0,0.0,522.906555175781,,0.816820621490479,20.8196353912354,0.0,0.0,0.0,610.826477050781,19.8196353912354,0.0,0.0,512.090026855469,0.0,533.881530761719,0.0,0.0,0.0,474.558898925781,5.08746290206909,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.125,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,8.81310272216797,32.6699981689453,,0.0,4.85602998733521,0.0,0.0,,0.0,0.457040697336197,3.47277474403381,0.0,1.0,0.0381801761686802,0.0,1.86842572689056,4.0,0.571073532104492,1.0,6.0,0.0,1.11748695373535,-0.34615957736969
-InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0,0.0,3.24205446243286,2.0102436542511,0.0,-0.0413804799318314,0.0,6.18063640594482,1.13316130638123,0.0,-0.0513858273625374,2.0,9.50682735443115,0.694051146507263,118.0,17.9505424499512,0.0550832636654377,0.0,0.0,0.0,1.10123932361603,0.0,0.0,18.2539119720459,0.0,1.6854362487793,0.0,2.15956854820251,0.0,0.0,0.0,17.8111991882324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.39273357391357,0.0,0.0288675129413605,0.0,0.666666686534882,3.81944441795349,0.25,0.137000188231468,0.0,0.0,0.0,0.0,0.149133294820786,0.0,0.0,37.0,0.0,0.0,0.0,0.0,1.0,16.2338409423828,0.0,0.0,0.0,11.236382484436,1.07653844356537,0.0,9.47519779205322,0.0,8.28871440887451,0.0,0.0,0.0,0.433583050966263,0.0,7.2416205406189,0.0,4.68954133987427,0.0,5.93089008331299,0.0,0.0,25.268913269043,1.0,3.83419013023376,0.0,0.0,26.6889133453369,0.0,0.400000005960464,2.73833060264587,0.0,380.0,0.0,37.4329681396484,0.0,0.0,1109.0,0.0641500279307365,0.0,1599.06652832031,2.0,0.0,0.451859205961227,1895.3642578125,0.0,0.703860342502594,41.7613372802734,0.0,0.0,0.63146436214447,2687.67358398438,42.7606887817383,0.0,0.0,1519.0400390625,0.0,2815.28833007812,0.0,0.0,0.0,2709.72338867188,5.52356195449829,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.13182950019836,0.0,0.0,0.0,0.913967549800873,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.0,10.0,0.0,3.0,0.0,0.0,0.0,1.0,13.1830968856812,40.6199989318848,0.0,0.0,8.01674842834473,0.0,0.0,0.0,0.0,0.456542521715164,5.66599464416504,2.0,0.0,0.0,0.0,4.06157636642456,1.0,0.333959251642227,0.0,3.0,0.10667135566473,2.87698173522949,-0.116292379796505
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,1.0,1.27614235877991,0.0,0.0,-0.0232067629694939,0.0,0.70710676908493,0.0,0.0,-0.0162322614341974,0.0,0.235702261328697,0.0,26.0,0.0,-0.000612844189163297,0.0,0.0,0.0,0.40510755777359,0.0,0.0,1.0,0.0,0.179500222206116,0.0,0.0304290316998959,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.06122446060181,0.0,0.0,0.0,1.0,2.66666674613953,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,5.86180734634399,0.0,0.0,0.0,3.18073916435242,0.569035589694977,0.0,2.62954902648926,0.0,1.78202176094055,0.0,0.0,0.0,0.235702261328697,0.0,0.471404522657394,0.0,0.0,0.0,0.0,0.0,0.0,8.90892601013184,0.0,0.0,0.0,0.0,7.27311706542969,0.0,0.5,0.0,0.0,36.0,0.0,8.77102375030518,0.0,0.0,46.0,0.0,0.0,190.334350585938,0.0,0.0,0.0,181.968902587891,0.0,0.603263437747955,7.49455308914185,0.0,0.0,0.0,185.762710571289,2.66418385505676,0.0,0.0,183.029998779297,0.0,131.272186279297,0.0,0.0,0.0,33.8701324462891,3.80735492706299,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,2.0,1.41421353816986,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,4.54816722869873,34.1399993896484,0.0,0.0,2.31605267524719,0.0,0.0,0.0,0.0,0.225607335567474,1.54262375831604,0.0,0.0,0.0,0.0,0.950712203979492,2.0,0.0654371082782745,0.0,1.0,0.0304290316998959,0.149071201682091,0.00733331497758627
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,0.0,2.11262774467468,0.770496428012848,0.0,-0.0320557951927185,,2.67232036590576,0.393541038036346,0.0,0.0512915141880512,2.0,3.43565249443054,0.0960515365004539,52.0,0.5,-0.0342541374266148,,0.0,0.0,1.40452194213867,0.0,0.0,2.30940103530884,0.0,1.58225953578949,0.0,1.71770644187927,0.0,0.0,0.0,9.09090900421143,0.0,0.0,0.0,0.0,0.0,0.0,,3.59999990463257,0.0,0.0,0.0,0.5,1.9753086566925,0.0,0.0333333350718021,0.0,0.0,0.0,,0.114907123148441,0.0,,15.0,0.0,0.0,0.0,,0.333333343267441,8.43072128295898,0.0,,0.0,5.14706563949585,0.867978751659393,0.0,4.55936288833618,0.0,3.78272390365601,0.0,,,0.272165536880493,,2.47126626968384,,0.5,0.0,1.70471298694611,0.0,0.0,12.8544330596924,0.0,0.922798097133636,0.0,0.0,12.7443799972534,,0.333333343267441,0.300789654254913,0.0,99.0,0.0,16.8829479217529,0.0,0.0,148.0,0.0,,572.942687988281,0.0,0.0,0.0555555559694767,638.022399902344,,0.426047027111053,16.6889133453369,0.0,0.0,0.205950379371643,841.944946289062,10.5227279663086,0.0,0.0,566.039978027344,0.0,739.411865234375,0.0,0.0,0.0,361.030700683594,4.45943164825439,,0.0,3.0,0.908560276031494,0.0,0.0,0.0,0.0,1.0,2.0800838470459,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,7.31880331039429,35.9099998474121,,0.0,3.94983816146851,0.0,0.0,,0.0,0.614219546318054,3.31675934791565,0.0,1.0,0.0,0.0,2.45592308044434,4.0,0.157453954219818,1.0,2.0,0.210818514227867,1.44320571422577,-0.0850270092487335
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0,0.0,3.43322372436523,1.16443407535553,0.0,0.161953657865524,0.0,5.33153676986694,0.610032260417938,0.0,-0.234380409121513,1.0,7.08817863464355,0.29176852107048,88.0,0.200000002980232,0.157591789960861,0.0,1.0,0.0,1.15856325626373,0.0,0.0,4.27112150192261,0.0,1.46273601055145,0.0,1.59013366699219,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.32544374465942,0.0,0.0453609228134155,0.0,0.800000011920929,2.55999994277954,1.24381601810455,0.115754850208759,1.24080646038055,0.0,0.0,0.0,0.145443856716156,0.0,0.0,27.0,0.0,4.0,0.0,0.0,0.0,12.5769853591919,0.0,0.0,0.0,8.04091262817383,1.34810972213745,0.0,7.34548091888428,0.0,6.39535140991211,0.0,0.0,0.0,0.437684178352356,0.0,5.02612113952637,0.0,5.9316611289978,0.0,3.58379697799683,0.0,0.0,22.3122978210449,0.0,2.41229176521301,0.0,0.0,21.3220348358154,0.0,0.444444447755814,1.35123538970947,0.0,240.0,0.0,32.283260345459,0.0,0.0,496.0,0.0785674229264259,0.0,907.697875976562,0.0,0.0,0.326092690229416,1070.31323242188,0.0,0.766772925853729,35.1358375549316,1.0,0.0,0.601661562919617,1516.79711914062,29.1673641204834,0.25,0.0,884.090026855469,0.0,1430.97229003906,0.0,0.0,0.0,1107.89123535156,5.08746290206909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,1.0,0.0,0.0,5.0,8.94528102874756,141.300003051758,0.0,0.0,5.19533109664917,0.0,0.5,0.0,2.0,0.55485999584198,3.9709734916687,0.0,1.0,0.0,0.0,2.87000226974487,2.0,0.764472544193268,0.0,2.0,0.111196331679821,1.90305685997009,-0.429035246372223
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0,0.0,2.3139021396637,0.681578278541565,0.0,-0.0133043779060245,,2.98285889625549,0.283227741718292,0.0,0.0253563448786736,1.0,3.63384199142456,0.14213827252388,64.0,6.08364343643188,-0.0583226270973682,,0.0,0.0,0.989852368831635,0.0,0.0,5.88526725769043,0.0,0.968090653419495,0.0,0.976773977279663,0.0,0.0,0.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,,5.77777767181396,0.0,0.0,0.0,1.0,3.27272725105286,0.200000002980232,0.0320750139653683,0.0,0.0,0.0,,0.0185185186564922,0.0,,19.0,0.0,1.0,0.0,,0.0,10.5520420074463,0.0,,,6.66390228271484,0.787269115447998,0.0,5.50185585021973,0.0,4.76426362991333,0.0,,,0.343418926000595,,2.97924709320068,,2.38110160827637,1.0,1.93728148937225,0.0,0.0,16.268913269043,0.0,0.896182656288147,0.0,,15.5779161453247,,0.5,0.550363481044769,0.0,168.0,0.0,19.8823909759521,0.0,0.0,311.0,0.0,,723.63330078125,1.0,0.0,0.102062076330185,799.903076171875,,0.784730315208435,21.7124824523926,0.0,0.0,0.0589255653321743,1012.77600097656,17.7124824523926,0.0,,602.039978027344,0.0,967.39306640625,0.0,0.0,0.0,710.018310546875,4.80735492706299,,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,1.91445350646973,0.0,0.0,0.0,2.62074136734009,0.0,0.0,0.0,,0.0,5.0,0.0,0.0,5.0,0.0,2.0,0.0,0.0,,2.0,8.29134082794189,52.9000015258789,,0.0,4.45622777938843,0.0,0.0,,0.0,0.435301899909973,3.25144290924072,0.0,1.0,0.0,0.0,2.31623077392578,1.0,0.149289771914482,1.0,0.0,0.124845199286938,1.20743954181671,-0.0553907789289951
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0,1.0,2.81996774673462,0.670200765132904,0.0,-0.0121598290279508,0.0,3.73039531707764,0.358190029859543,2.0,0.0113497218117118,0.0,4.50892114639282,0.177748247981071,90.0,4.75505018234253,-0.0880708992481232,,0.0,0.0,0.611194312572479,0.0,0.0,10.751633644104,0.0,0.706646740436554,0.0,0.619822919368744,0.0,1.0,0.0,14.4099721908569,0.0,0.0,0.0,0.0,0.0,0.0,,6.43787002563477,0.0,0.0733043998479843,0.0,0.800000011920929,3.75,0.595275402069092,0.0544982254505157,1.26253235340118,0.0,0.0,,0.0521887913346291,0.0,,22.0,0.0,1.0,0.0,,0.0,13.1209554672241,0.0,,0.0,8.5753870010376,1.34020686149597,0.0,7.87128496170044,0.0,5.99172973632812,0.0,,,0.370790809392929,,4.71259737014771,,4.11402320861816,1.0,3.03443813323975,0.0,0.0,22.592321395874,0.0,2.0730562210083,0.0,0.0,22.0997619628906,,0.444444447755814,1.26126754283905,0.0,270.0,0.0,31.2025985717773,0.0,0.0,630.0,0.262188702821732,,885.028503417969,3.0,0.0,0.234708055853844,1019.95385742188,,,26.5383224487305,0.0,0.200000002980232,0.339345902204514,1369.98657226562,27.8153190612793,0.142857149243355,0.0,423.070007324219,0.0,1149.09899902344,0.0,0.0,0.0,1116.689453125,5.16992521286011,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,2.0,5.0,0.0,6.0,1.0,0.0,0.0,0.0,8.99152183532715,116.180000305176,,0.0,4.8538122177124,0.0,0.0,,0.0,0.345009863376617,3.31703281402588,1.0,0.0,0.0,0.0,2.12089276313782,2.0,0.514703989028931,0.0,0.0,0.0419318825006485,1.34816884994507,-0.246210396289825
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,0.0,0.702015101909637,0.200768440961838,0.0,-0.0336085706949234,,1.05889523029327,0.0642774477601051,0.0,0.0163557380437851,1.0,1.03240871429443,0.0,38.0,1.65096366405487,-0.057588666677475,,0.0,,0.213109582662582,0.0,0.0,1.31037068367004,0.0,0.258598446846008,0.0,0.165027290582657,0.0,1.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,,5.76000022888184,0.0,0.0,0.0,1.0,5.53086423873901,0.200000002980232,0.0,0.0,0.0,0.0,,0.0,0.0,,9.0,0.0,0.0,1.0,,0.0,7.98312759399414,0.0,,,4.70190715789795,0.61237245798111,0.0,3.69249796867371,0.0,2.0790114402771,0.0,,,0.0,,1.56355690956116,,0.0,0.0,0.891010880470276,0.0,0.0,12.2689142227173,0.0,0.235702261328697,0.0,,10.5779161453247,,0.5,0.0,0.0,81.0,0.0,11.8823909759521,0.0,0.0,134.0,0.0,,362.443756103516,0.0,0.0,0.0,361.171722412109,,0.527490973472595,10.8823909759521,0.0,0.0,0.0,386.356079101562,10.8821125030518,0.0,,271.040008544922,0.0,325.592193603516,0.0,0.0,0.0,270.526062011719,4.32192802429199,,,1.0,0.16666667163372,0.0,0.0,0.0,0.0,2.0,2.2941734790802,0.0,0.0,0.0,0.894427180290222,,0.0,0.0,,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,5.90959453582764,49.7400016784668,,,2.88920378684998,0.0,0.0,,0.0,0.244337573647499,1.91947746276855,1.0,1.0,0.0,0.0,0.860496282577515,3.0,0.199586123228073,1.0,2.0,0.0,0.532797813415527,-0.055811945348978
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.666666686534882,0.0,0.0,0.0391573421657085,0.0,0.666666686534882,0.0,0.0,-0.0263363141566515,0.0,0.0,0.0,28.0,0.0,-0.00891087669879198,0.0,1.0,0.0,0.234708055853844,0.0,0.0,2.0,0.0,0.136082768440247,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,1.25,0.0,0.117354027926922,0.0,1.0,0.75,0.0,0.0340206921100616,0.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.56891393661499,0.0,0.0,0.0,2.78769373893738,0.577350258827209,0.0,2.6817479133606,0.0,1.60947573184967,0.0,0.0,0.0,0.0,0.0,1.13807117938995,0.0,0.5,0.0,0.0,0.0,0.0,7.54893827438354,0.0,0.0,0.0,0.0,6.99627590179443,0.0,0.5,0.0,0.0,34.0,0.16666667163372,7.77074480056763,0.0,0.0,28.0,0.333333343267441,0.0,157.472045898438,0.0,0.0,0.16666667163372,167.345428466797,0.0,0.568383038043976,2.33209204673767,0.0,0.0,0.0,151.358871459961,1.33209192752838,0.0,0.0,114.019996643066,0.0,45.2725982666016,0.0,0.0,0.0,16.9022789001465,3.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,3.60095357894897,26.2999992370605,0.0,0.0,1.98310256004333,0.0,0.0,0.0,0.0,0.225592225790024,1.5046010017395,1.0,0.0,0.0,0.0,0.786754488945007,1.0,0.272486239671707,0.0,1.0,0.0,0.36615389585495,-0.140153273940086
-InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,1.0,2.53411293029785,1.03400409221649,1.0,-0.0849646776914597,0.0,3.46912670135498,0.621705710887909,1.0,0.246934324502945,1.0,3.8432080745697,0.378707021474838,86.0,1.31037068367004,-0.225437447428703,0.0,0.0,0.0,0.755916893482208,0.0,0.0,5.69378614425659,0.0,1.11664545536041,0.0,0.981002986431122,0.0,0.0,0.0,13.4320983886719,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.76000022888184,0.0,0.113077633082867,0.0,1.0,3.48444437980652,0.5,0.111281804740429,0.666666686534882,0.0,0.0,0.0,0.113859154284,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.125,12.4138488769531,0.0,0.0,0.0,8.05855083465576,1.44570577144623,0.0,7.64593553543091,0.0,5.50974941253662,0.0,0.0,0.0,0.25,0.0,4.50890254974365,0.0,2.52506470680237,0.0,2.92683410644531,0.0,0.0,26.89111328125,0.0,2.2708842754364,0.0,0.0,24.4677867889404,0.0,0.5,1.42817711830139,0.0,270.0,0.0,35.2422065734863,0.0,0.0,564.0,0.235702261328697,0.0,1015.96612548828,4.0,0.0,0.287457466125488,1167.32690429688,0.0,,28.0728435516357,0.0,0.0,0.464041620492935,1578.62353515625,30.5556964874268,0.0,0.0,512.080017089844,0.0,1215.4697265625,0.0,0.0,0.0,1168.18774414062,5.08746290206909,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,2.0,0.917132139205933,0.0,0.0,0.0,1.54438960552216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,10.0231809616089,115.360000610352,0.0,0.0,5.58108901977539,0.0,0.5,0.0,1.0,0.573985159397125,4.29722547531128,0.0,1.24957597255707,0.0,0.0,2.59458684921265,2.0,0.438662737607956,0.0,0.0,0.0239986199885607,1.97146368026733,-0.223808884620667
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.0243760403245687,0.0,4.69902896881104,2.32557106018066,0.0,0.0759906694293022,0.0,8.4784049987793,1.33225119113922,0.0,-0.0209609065204859,0.0,13.1987810134888,0.825172066688538,134.0,17.0366878509521,0.00423676846548915,0.0,1.0,0.0,1.69828367233276,0.0,0.0,25.5196952819824,0.0,2.65164566040039,4.62402105331421,3.36120462417603,0.0,0.0,0.0,17.4156379699707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.95749998092651,0.0,0.0255155190825462,0.0,1.0,3.02140307426453,0.348119169473648,0.148728296160698,0.721124768257141,0.0,0.0,0.0,0.193665519356728,0.0,0.0,44.0,0.0,2.0,0.0,0.0,0.0,16.7338409423828,0.0,0.0,0.0,11.6090278625488,1.80543994903564,0.0,10.7621765136719,0.0680413842201233,9.46805286407471,0.0,0.0,0.0,0.611773610115051,0.0,8.2356071472168,0.0,6.37087631225586,4.0,7.29465103149414,0.0958191603422165,3.86431336402893,27.0978755950928,1.0,5.15149354934692,0.0,0.0,28.6604595184326,0.0,0.5,3.75248956680298,0.0,394.0,0.0,43.763298034668,0.0,1.0,1164.0,0.0680413842201233,0.0,1788.55285644531,6.0,0.0,0.492833852767944,2205.14819335938,0.0,0.688110589981079,48.317195892334,0.0,0.0,0.861536383628845,3354.70263671875,47.9851036071777,0.0,0.0,1129.0400390625,0.0,3632.486328125,0.0,0.0,0.0,3387.58374023438,5.58496236801147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,12.6391267776489,66.7600021362305,0.0,0.0,7.52967071533203,0.0,0.0,0.0,0.0,0.717335224151611,5.71003770828247,1.0,0.0,0.0255155190825462,0.0,4.31972551345825,0.0,0.378451496362686,0.0,0.0,0.190074488520622,3.20492029190063,-0.21822714805603
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.00932861771434546,2.0,5.32076215744019,2.0588219165802,0.0,0.00232036551460624,0.0,7.57592582702637,1.09027087688446,0.0,-0.116598188877106,0.0,10.6086912155151,0.655505359172821,156.0,12.0717220306396,-0.033052921295166,0.0,0.0,0.0,1.58587408065796,1.0,0.0,19.1076068878174,0.0,1.94636559486389,0.0,2.2173900604248,0.0,0.0,0.0,24.638671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7448015213013,0.0,0.0,0.0,0.875,6.75,3.40521645545959,0.0801875367760658,0.0,0.0,0.0,0.0,0.0944978967308998,0.0,0.0,47.0,0.0,1.0,0.0,0.0,0.25,21.8885402679443,0.0,0.0,0.0,14.1468858718872,3.19487428665161,0.0,13.8722171783447,0.288675129413605,10.0990676879883,0.0,0.0,0.0,0.783269762992859,0.0,8.17313480377197,0.0,5.76800155639648,0.0,6.82468318939209,0.117851130664349,0.0,42.9889869689941,0.0,4.68100070953369,0.0,0.0,44.5499572753906,0.0,0.466666668653488,3.2804319858551,0.0,724.0,0.0,57.5307807922363,0.0,0.0,2579.0,0.0,0.0,2021.43090820312,7.0,0.0,0.23814482986927,2369.26123046875,0.0,0.818422377109528,59.4565315246582,0.0,0.0,0.329094469547272,3345.28002929688,60.392936706543,0.0,0.0,1246.11999511719,0.0,3422.28100585938,0.0,0.0,0.0,3185.31860351562,5.90689039230347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,15.5090932846069,155.089996337891,0.0,0.0,9.09359264373779,0.0,0.200000002980232,0.0,2.0,0.944983303546906,6.7988429069519,0.0,0.679617702960968,0.0323152802884579,0.0,4.48233270645142,0.0,0.396994560956955,0.0,0.0,0.144504502415657,3.01777005195618,-0.116567030549049
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,0.0,0.0,0.079056940972805,0.0,0.0275007374584675,0.0,0.0,0.0,0.0,-0.00359480432234704,0.0,0.0,0.0,18.0,1.65096366405487,-0.000386507163057104,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.666666686534882,5.33333349227905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,4.8284273147583,0.0,0.0,0.0,2.91421365737915,0.0,0.0,1.70710682868958,0.0,0.95710676908493,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.25,0.0,0.0,12.4877414703369,0.0,0.0,0.0,0.0,7.00215578079224,0.0,0.400000005960464,0.0,0.0,38.0,0.0,6.27964925765991,0.0,0.0,35.0,0.0,0.0,248.743774414062,0.0,0.0,0.0,215.699356079102,0.0,0.45751953125,4.83597040176392,0.0,0.0,0.0,169.27311706543,3.66978526115417,0.0,0.0,70.0199966430664,0.0,122.012886047363,0.0,0.0,0.0,74.9450073242188,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.16352224349976,44.4500007629395,0.0,0.0,1.96870362758636,0.0,0.0,0.0,0.0,0.0,0.903224468231201,1.0,0.0,0.0,0.0,0.414035707712173,1.0,0.10820547491312,1.0,1.0,0.0,0.176353126764297,-0.0777033120393753
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,1.5,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.0,0.0,0.353553384542465,0.0,3.66418385505676,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,43.9687728881836,0.0,0.0,0.0,43.8190040588379,0.0,0.484106153249741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.8224618434906,12.5299997329712,0.0,0.0,1.07735025882721,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,0.0,0.0,2.0,0.181732878088951,0.0,1.0,0.0,0.0,-0.0908664390444756
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,0.0,1.43566012382507,0.808054089546204,0.0,0.420245885848999,0.0,2.03033018112183,0.352955520153046,0.0,-0.0550851002335548,0.0,2.18566012382507,0.190254852175713,56.0,4.17312145233154,-0.495197027921677,0.0,3.0,3.0,0.290619105100632,0.0,0.0,0.0,0.0,0.3820461332798,0.0,0.454724550247192,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.31999969482422,0.0,0.0,0.0,1.0,7.03999996185303,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,10.8639612197876,0.0,0.0,0.0,6.6819806098938,0.926776707172394,0.0,5.12132024765015,0.176776692271233,3.40165042877197,0.0,0.0,0.0,0.0,0.0,2.18566012382507,0.0,0.0,0.0,1.81066012382507,0.0,0.0,45.8865509033203,0.0,0.717830061912537,0.0,0.0,29.5924949645996,0.0,0.5,0.375,0.0,153.0,0.0,31.2348213195801,0.0,0.0,343.0,0.0,0.0,473.231994628906,0.0,0.0,0.0,463.309326171875,0.0,0.726197719573975,31.5213031768799,0.0,1.5,0.0,486.859802246094,37.8250007629395,0.0,0.0,443.079986572266,0.0,494.750061035156,0.0,0.0,0.0,508.587005615234,4.80735492706299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.94847011566162,54.5699996948242,0.0,0.0,5.86736965179443,0.0,0.0,0.0,0.0,0.182665541768074,3.56560683250427,0.0,0.0,0.0186432246118784,0.0,1.8172310590744,6.0,0.72691822052002,0.0,6.0,0.0,1.13718342781067,-0.600496709346771
-InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.0,1.0,1.76964461803436,0.591188848018646,0.0,0.154275611042976,0.0,2.23134541511536,0.329299509525299,0.0,-0.178969472646713,0.0,2.29900169372559,0.137019068002701,64.0,0.16666667163372,0.152727723121643,0.0,0.0,0.0,0.62237012386322,0.0,0.0,2.22550916671753,0.0,0.679357886314392,0.0,0.499705821275711,0.0,1.0,0.0,12.0714282989502,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77777767181396,0.0,0.079056940972805,0.0,0.800000011920929,3.96000003814697,0.650697648525238,0.0748838111758232,0.0,0.0,0.0,0.0,0.0663094148039818,0.0,0.0,15.0,0.0,1.0,0.0,0.0,0.0,10.5520420074463,0.0,0.0,0.0,6.63022899627686,0.992799282073975,0.0,5.8127236366272,0.0,4.0417742729187,0.0,0.0,0.0,0.16666667163372,0.0,3.11289405822754,0.0,1.19055080413818,0.0,1.78974807262421,0.0,0.0,23.89111328125,0.0,1.25572001934052,0.0,0.0,19.9418907165527,0.0,0.444444447755814,0.70243114233017,0.0,190.0,0.0,29.7742938995361,0.0,0.0,340.0,0.117851130664349,0.0,745.854064941406,0.0,0.0,0.151374712586403,829.302612304688,0.0,0.528542637825012,24.4680519104004,0.0,0.0,0.232307806611061,1041.14135742188,22.2126979827881,0.0,0.0,347.079986572266,0.0,783.014221191406,0.0,0.0,0.0,673.388610839844,4.80735492706299,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.755928933620453,0.0,0.0,0.0,0.635903894901276,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.11455249786377,131.570007324219,0.0,0.0,4.55452919006348,0.0,1.19055080413818,0.0,2.0,0.382312327623367,3.1928083896637,2.0,0.721124768257141,0.0,0.0,2.06448912620544,2.0,0.306486457586288,1.0,1.0,0.0263523142784834,1.3185099363327,-0.209602192044258
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,0.0,1.10172760486603,0.797466158866882,0.0,-0.177387833595276,0.0,1.40824830532074,0.427195847034454,0.0,0.11322183907032,0.0,1.83155286312103,0.23789669573307,84.0,7.43807697296143,0.119487747550011,0.0,4.0,0.0,0.33905890583992,0.0,0.0,10.8086843490601,0.0,0.359042286872864,0.0,0.391287118196487,0.333333343267441,0.0,0.0,11.1111106872559,0.0,0.0,0.0,0.0,0.0,0.235702261328697,,5.10416650772095,0.0,0.0,0.0,1.0,3.76923084259033,0.0,0.0758903026580811,0.0,0.0,0.0,0.0,0.0782360136508942,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,10.7946825027466,0.0,,0.0,7.89897966384888,0.816496610641479,0.0,6.94010877609253,0.0,4.67423439025879,0.0,0.0,0.0,0.0,0.0,3.44684481620789,,1.53261888027191,0.0,2.67354035377502,0.0,0.0,19.0978755950928,0.0,1.79911375045776,0.577350258827209,0.0,20.6567363739014,0.0,0.5,1.19570577144623,0.0,280.0,0.40824830532074,20.6567363739014,0.0,0.0,509.0,0.0,0.0,714.406616210938,2.0,0.0,0.25,814.649597167969,,0.988411009311676,20.5414905548096,0.0,1.17598414421082,0.353553384542465,889.694152832031,17.1028366088867,0.0,0.0,784.039978027344,0.0,830.741027832031,0.0,0.0,0.0,705.812133789062,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,6.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,8.92552185058594,43.5200004577637,0.0,0.0,5.48871374130249,0.0,0.0,,0.0,0.371785014867783,4.00755071640015,0.0,0.0,0.0,0.0,2.14869022369385,4.0,0.666455984115601,0.0,4.0,0.0,1.22457730770111,-0.286281794309616
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0,0.0,2.63327765464783,1.76038193702698,0.0,0.47345107793808,0.0,4.59542989730835,1.07954955101013,0.0,-0.378824293613434,1.0,4.79465436935425,0.621914625167847,98.0,7.14792346954346,0.213353931903839,0.0,3.0,0.0,1.77220225334167,0.0,0.0,5.09195375442505,0.0,2.76216554641724,0.0,2.30330276489258,0.0,0.0,1.0,16.3718814849854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.85204076766968,0.0,0.0456435456871986,0.0,0.833333313465118,4.76470565795898,0.0,0.0735306888818741,0.0,0.0,0.0,0.0,0.0750136449933052,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,14.4244394302368,0.0,0.0,0.0,9.66594505310059,1.46423423290253,0.0,8.35203170776367,0.176776692271233,6.38686609268188,0.0,0.0,0.0,0.0833333358168602,0.0,5.5659065246582,0.0,0.333333343267441,0.0,3.55050802230835,0.0,0.0,35.1815376281738,0.0,2.33011746406555,0.0,0.0,36.3778915405273,0.0,0.454545468091965,1.62145793437958,0.0,352.0,0.0,46.0511436462402,0.0,0.0,876.0,0.117851130664349,0.0,1106.587890625,1.0,0.0,0.253436774015427,1254.04626464844,0.0,0.81029486656189,41.8908805847168,0.0,1.5,0.244929805397987,1661.89782714844,42.8579940795898,0.0,0.0,1301.07995605469,0.0,1510.95178222656,0.0,0.0,0.0,1443.50720214844,5.32192802429199,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,2.46817970275879,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,1.0,13.3237657546997,69.3899993896484,0.0,0.0,9.11863040924072,0.0,0.5,0.0,2.0,1.1253889799118,6.98641395568848,0.0,1.41421353816986,0.111803397536278,0.0,5.09321546554565,4.0,0.564009070396423,0.0,3.0,0.0263523142784834,3.88431334495544,-0.52638852596283
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,,0.40824830532074,0.256600111722946,,-0.00247410940937698,,0.433012694120407,0.0370370373129845,,-0.000180991701199673,,0.40824830532074,0.0,30.0,6.08364343643188,-6.7234004745842e-06,,,,0.111111111938953,,0.0,3.04182171821594,,0.0962250456213951,0.0,0.0740740746259689,0.0,0.0,,5.14285707473755,0.0,,1.0,0.0,,0.0,,2.34375,0.0,0.0,0.0,0.333333343267441,1.5,0.0,0.0320750139653683,0.0,,,,0.0185185186564922,,,5.0,,,0.0,,0.0,5.11288404464722,0.0,,,3.3938467502594,0.288675129413605,,2.74318218231201,0.0,1.89384686946869,0.0,,,0.0,,1.30671286582947,,0.0,0.0,0.901047587394714,0.0,0.0,7.35998821258545,0.0,0.20412415266037,0.0,,7.16618537902832,,0.25,0.0,0.0,45.0,0.0,8.33237075805664,0.0,0.0,42.0,0.0,,300.981719970703,1.0,0.0,0.102062076330185,311.011962890625,,0.48710572719574,5.33237028121948,0.0,0.0,0.102062076330185,344.347229003906,1.16618525981903,0.0,,154.009994506836,,205.845489501953,0.0,,,34.5240516662598,3.80735492706299,,,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,6.0,0.0,0.0,5.0,,0.0,,,,0.0,3.96410155296326,26.0200004577637,,,2.19935870170593,0.0,0.0,,,0.0962250456213951,1.41068363189697,0.0,0.0,0.0,0.0,0.799572467803955,0.0,0.0153829231858253,,0.0,0.0,0.453038930892944,-0.00502963690087199
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,2.0,2.51677393913269,0.484665840864182,0.0,-0.00144386710599065,0.0,3.77983808517456,0.183000296354294,0.0,0.00485660415142775,0.0,4.35032272338867,0.07236647605896,62.0,2.38110160827637,-0.084684431552887,0.0,0.0,0.0,0.710035920143127,0.0,0.0,4.58575630187988,0.0,0.826527535915375,0.0,0.74670273065567,0.0,0.0,0.0,11.0769233703613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.48148155212402,0.0,0.0,0.0,1.0,2.47933888435364,1.44224953651428,0.0240562614053488,0.0,0.0,0.0,0.0,0.0455728359520435,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.25,10.0080718994141,0.0,0.0,0.0,6.03658103942871,1.13128232955933,0.0,5.60576343536377,0.0,4.13821697235107,0.0,0.0,0.0,0.429300367832184,0.0,3.31346035003662,0.0,2.38110160827637,1.0,1.93341875076294,0.0,0.0,16.8178520202637,0.0,1.08348917961121,0.0,0.0,15.5462341308594,0.0,0.5,0.54997193813324,0.0,119.0,0.0,21.5420475006104,0.0,0.0,234.0,0.0,0.0,529.473999023438,3.0,0.0,0.0680413842201233,603.23193359375,0.0,0.704401254653931,22.6538467407227,0.0,0.0,0.146608799695969,803.134460449219,20.6774616241455,0.0,0.0,205.059997558594,0.0,762.645141601562,0.0,0.0,0.0,485.518005371094,4.70043992996216,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.908560276031494,0.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,6.75947093963623,68.2799987792969,0.0,0.0,3.42152738571167,0.0,0.0,0.0,0.0,0.328635036945343,2.43548393249512,0.0,0.0,0.0,0.0,1.67000353336334,1.0,0.113428935408592,0.0,0.0,0.086066298186779,1.0071976184845,0.00162364356219769
\ No newline at end of file
+SMILES,Kier2,ATSc2,SP-7,C2SP2,VC-5,ATSc3,Kier3,khs.sssN,khs.ddsN,C2SP3,ATSp1,khs.ssO,WPOL,khs.aaCH,ATSp2,MDEO-22,SC-3,khs.dO,ATSc4,ATSp3,SC-4,ATSc5,ATSp4,SC-5,WPATH,khs.sNH2,ATSp5,khs.ssNH,SPC-4,khs.ssCH2,PetitjeanNumber,SPC-5,MDEN-33,MDEC-11,khs.dssC,SPC-6,MDEC-12,MDEC-33,MDEC-13,VPC-4,khs.aasC,VCH-5,khs.dsN,VP-0,VPC-5,ECCEN,geomShape,VCH-6,VP-1,VPC-6,Zagreb,VCH-7,fragC,MDEO-11,VP-2,ATSm1,MDEO-12,VP-3,SP-0,khs.sOH,khs.sCH3,ATSm2,C1SP2,VP-4,SP-1,VP-5,SP-2,ATSm3,C1SP3,MDEN-22,VP-6,SP-3,TopoPSA,ATSm4,SCH-5,VP-7,MDEN-23,MDEC-22,SP-4,khs.sssCH,ATSm5,khs.dsCH,topoShape,MDEC-23,SP-5,SCH-6,VC-3,VC-4,ATSc1,Kier1,SP-6,SCH-7,khs.sCl
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.93877553939819,0.0,0.70412415266037,8.0,0.0277777779847383,0.0,1.38271605968475,0.0,0.0,0.0,575.871765136719,0.0,12.0,8.0,650.17529296875,0.0,0.333333343267441,0.0,0.0,835.183166503906,0.0,0.0,681.418579101562,0.0833333358168602,109.0,0.0,303.666290283203,0.0,0.942809045314789,0.0,0.400000005960464,1.5,0.0,0.0,0.0,1.88561809062958,0.0,1.0,0.0,0.38490018248558,0.0,0.0,0.0,5.61880207061768,0.5,90.0,0.846294403076172,0.0555555559694767,3.40470051765442,0.513200223445892,50.0,0.0641500279307365,271.0,0.0,2.34715056419373,10.0,0.0,1.65868926048279,6.81155490875244,0.0,0.0,11.0,0.0,1.13290584087372,4.96632671356201,0.756600141525269,4.08907318115234,14.0,0.0,0.0,0.303561210632324,3.46632647514343,0.0,12.0,0.0,0.153877794742584,0.0,11.6786317825317,2.85758924484253,0.0,6.0,0.0,0.666666686534882,8.59655952453613,2.31649661064148,0.16666667163372,0.16666667163372,0.0,0.0,6.69421482086182,1.14011943340302,0.235702261328697,0.0
+InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,5.76000022888184,-0.289541035890579,1.42817711830139,0.0,0.0239986199885607,0.0506628677248955,3.48444437980652,0.0,1.0,4.0,964.811218261719,0.0,20.0,3.0,1113.06127929688,0.0,1.44570577144623,2.0,0.0501368045806885,1510.98107910156,0.0,-0.079084500670433,1160.01904296875,0.25,564.0,0.0,1108.84631347656,0.0,2.53411293029785,0.0,0.5,3.46912670135498,0.0,0.0,1.0,3.8432080745697,0.458566069602966,3.38654565811157,1.34123075008392,0.678539156913757,4.0,0.113077633082867,1.0,9.4703950881958,0.961624503135681,270.0,,0.107108667492867,5.38387537002563,0.836791634559631,86.0,0.111772589385509,353.079986572266,0.512992799282074,3.9058837890625,27.3055934906006,0.75394743680954,2.50821900367737,12.4138488769531,1.0,1.0,24.2737045288086,1.0,1.85244131088257,8.05855083465576,0.960562527179718,7.64593553543091,35.7953948974609,3.0,0.5,0.578781843185425,5.50974941253662,132.679992675781,27.7674541473389,0.235702261328697,0.337810784578323,0.338061690330505,1.31037068367004,4.50890254974365,0.0,31.497220993042,0.0,1.0,5.87101554870605,2.92683410644531,0.287457466125488,0.435922205448151,0.0,0.487411707639694,13.4320983886719,2.2708842754364,0.464041620492935,0.0
+InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,7.85204076766968,-0.437883675098419,1.40636730194092,5.0,0.00878410506993532,0.233544304966927,5.37890625,1.0,1.0,0.0,948.643920898438,1.0,22.0,2.0,1058.93017578125,0.200000002980232,1.5206207036972,2.0,-0.115356504917145,1366.640625,0.0,0.0390556156635284,1059.92199707031,0.16666667163372,994.0,0.0,979.227478027344,2.0,2.52706789970398,1.0,0.461538463830948,2.96062827110291,0.090909093618393,0.5,1.0,3.2269389629364,1.5201199054718,1.67667174339294,1.14585161209106,0.579329073429108,2.0,0.0634834766387939,1.0,11.06849193573,0.566222429275513,416.0,0.83175277709961,0.0650428757071495,5.84202003479004,0.466391086578369,98.0,0.0592920705676079,916.090026855469,0.5,4.28437471389771,24.8978157043457,0.81649661064148,2.28494334220886,14.5351696014404,0.0,2.0,25.1247692108154,1.0,1.39404094219208,9.5417137145996,0.774913728237152,8.77682495117188,34.3656005859375,1.0,1.65096366405487,0.418258160352707,6.30985593795776,,27.0650539398193,0.235702261328697,0.229227945208549,1.15010142326355,3.02566862106323,4.72464942932129,1.0,23.7369327545166,2.0,0.857142865657806,7.10510301589966,3.35837769508362,0.318041384220123,0.587926506996155,0.0,0.573145031929016,16.3718814849854,2.2778594493866,0.419897556304932,0.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,5.32544374465942,-0.0231912191957235,1.38600671291351,10.0,0.368599057197571,-0.0690544322133064,2.55999994277954,0.0,0.0,0.0,1508.69165039062,0.0,29.0,5.0,1767.8701171875,0.0,1.32092034816742,0.0,0.0268668755888939,2472.03686523438,0.0,0.0075004892423749,2520.91015625,0.595967054367065,484.0,0.0,1869.2861328125,0.0,3.80681467056274,0.0,0.5,5.32990312576294,0.0,0.0,0.0,7.59777164459229,0.0,9.33325862884521,0.0,2.45212435722351,7.0,0.0,0.0,12.0562181472778,2.89048099517822,220.0,0.83266407251358,0.0448895953595638,6.48943424224854,3.57990097999573,88.0,0.147867605090141,257.049987792969,0.0,5.27258253097534,55.5637664794922,0.0,4.38945341110229,12.5769853591919,0.0,0.0,27.7586860656738,0.0,2.48529291152954,8.01974487304688,1.57658743858337,7.36788129806519,45.5173721313477,0.0,0.0,0.923287570476532,6.67738246917725,0.0,75.5591125488281,0.0,0.493792295455933,0.0,3.83851957321167,4.72052145004272,0.0,51.1818656921387,0.0,1.0,12.614465713501,3.54300498962402,0.12359693646431,0.89687442779541,0.0,0.142714470624924,13.4320983886719,2.27921915054321,0.374108165502548,5.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,1.0,-0.100388512015343,0.0,0.0,0.0,-0.0761098116636276,0.639999985694885,0.0,0.0,1.0,108.833946228027,1.0,2.0,0.0,114.96305847168,0.0,0.20412415266037,0.0,0.0379717871546745,65.0820922851562,0.0,0.0,32.9785003662109,0.0,17.0,0.0,0.0,0.0,0.20412415266037,2.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0527046285569668,0.0,0.0,0.0,2.84702563285828,0.0,25.0,0.607325255870819,0.0,1.65710175037384,0.0,22.0,0.0,101.019996643066,0.0,1.13791596889496,6.54893827438354,0.333333343267441,0.439337313175201,3.69867062568665,1.0,0.0,5.99627590179443,0.0,0.105409257113934,2.4318516254425,0.0,1.85162401199341,3.66418385505676,2.0,0.0,0.0,0.98559856414795,32.7599983215332,3.10656094551086,0.0,0.0,0.0,0.5,0.40824830532074,1.0,0.0,0.0,0.5,2.0,0.0,0.0,0.117851130664349,0.0,0.277053087949753,3.20000004768372,0.0,0.0,0.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,5.32544374465942,-0.294875830411911,1.17533838748932,5.0,0.175469577312469,0.26962611079216,2.29072308540344,,,1.0,1080.85302734375,,31.0,5.0,1282.33203125,0.0,1.29103946685791,,-0.326041221618652,1854.34838867188,0.0680413842201233,0.146636709570885,2014.71813964844,0.635379731655121,458.0,0.0,1560.09875488281,0.0,3.75820827484131,1.0,0.5,7.24003458023071,0.0,0.0,3.0,8.61607551574707,1.63976919651031,2.67269611358643,1.17348229885101,1.46950852870941,1.0,0.0,,9.29096126556396,2.1247763633728,210.0,0.65050858259201,0.0445750132203102,5.26710891723633,1.86323297023773,88.0,0.0474097840487957,628.049987792969,0.75,3.77830338478088,20.0433826446533,0.0,2.96345019340515,12.4662551879883,,1.0,19.6610164642334,2.0,1.9982715845108,8.10822582244873,1.08343553543091,7.17953109741211,29.570405960083,1.0,0.5,0.519090533256531,6.324462890625,82.25,35.3180313110352,0.0,0.242734625935555,0.0,6.94562911987305,5.65824890136719,0.0,35.7520942687988,0.0,1.0,7.5181999206543,3.53914260864258,0.150174587965012,0.551823198795319,0.0441941730678082,0.415953427553177,13.4320983886719,2.31121063232422,0.25716707110405,
+InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,6.43787002563477,-0.278917700052261,1.44624304771423,0.0,0.0205692183226347,-0.194182813167572,3.99583768844604,0.0,1.0,3.0,719.282958984375,0.0,21.0,2.0,819.378356933594,0.25,1.44570577144623,2.0,0.37240868806839,1095.91516113281,0.0,-0.220335140824318,861.80712890625,0.25,685.0,0.0,805.118530273438,0.0,2.61357235908508,1.0,0.454545468091965,3.18411183357239,0.0,0.0,1.0,3.75722193717957,0.5,3.08133912086487,1.15627098083496,0.508146584033966,4.0,0.0544331036508083,1.0,9.23086833953857,0.526633381843567,313.0,,0.0568648241460323,4.83220052719116,0.457096070051193,90.0,0.0589754469692707,423.089996337891,0.481411129236221,3.27015781402588,23.3122978210449,1.17598414421082,1.90337264537811,13.1209554672241,1.0,1.0,22.9858779907227,1.0,1.14719223976135,8.55855083465576,0.619544267654419,7.98758363723755,32.6148872375488,5.0,1.04004192352295,0.331766486167908,5.85727643966675,130.470001220703,26.7286186218262,0.235702261328697,0.164282515645027,0.512992799282074,0.965489387512207,4.45938396453857,0.0,24.9544887542725,0.0,0.833333313465118,5.45638656616211,3.16453075408936,0.287457466125488,0.363447725772858,0.0,0.610772609710693,14.4099721908569,2.37397837638855,0.474854648113251,0.0
+InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,4.02216053009033,-0.299251973628998,0.272165536880493,0.0,0.120710678398609,0.287440985441208,1.77514791488647,0.0,0.0,2.0,692.318664550781,0.0,23.0,0.0,795.164123535156,0.0,1.22130084037781,1.0,-0.339137047529221,1123.52844238281,0.0833333358168602,0.154155761003494,1155.88635253906,0.537457466125488,220.0,0.0,653.085571289062,0.0,3.49267768859863,2.0,0.5,5.97511339187622,0.0,0.25,3.0,5.40539932250977,2.30940103530884,1.5,1.68686532974243,1.49885749816895,0.0,0.0,2.0,7.61131620407104,1.90012729167938,111.0,0.693322777748108,0.0125000001862645,4.16708517074585,0.969131648540497,64.0,0.0339611135423183,469.049987792969,0.75,2.94260811805725,16.0433826446533,0.0,2.46625971794128,10.0604782104492,2.0,2.0,14.6610174179077,2.0,1.40266084671021,6.06371450424194,0.438556730747223,5.31894159317017,22.570405960083,2.0,0.5,0.218388840556145,4.79122352600098,,27.3180313110352,0.0,0.0511667281389236,0.0,0.5,3.9022970199585,0.0,22.7555408477783,0.0,1.0,2.38110160827637,1.65565967559814,0.0481125228106976,0.567601501941681,0.0625,0.408514112234116,11.0769233703613,1.22610127925873,0.212378948926926,0.0
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,3.11111116409302,-0.061790119856596,0.144337564706802,0.0,0.0,-0.030154749751091,1.79999995231628,1.0,0.0,0.0,299.339477539062,0.0,7.0,0.0,315.014465332031,0.0,0.20412415266037,1.0,0.0311528146266937,353.282562255859,0.0,-0.0345791764557362,239.568893432617,0.0,64.0,0.0,72.6786575317383,1.0,0.492799282073975,4.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.182246178388596,0.0,0.0,1.0,4.63110256195068,0.178445711731911,60.0,0.509001314640045,0.0559016987681389,2.72213649749756,0.128867506980896,34.0,0.025000000372529,233.039993286133,0.0,1.78531277179718,9.85443305969238,0.0,1.20885801315308,5.81999111175537,0.0,0.0,9.5781946182251,0.0,0.734680831432343,3.9318516254425,0.446945697069168,2.91228413581848,10.5505771636963,4.0,0.25,0.0788675099611282,2.30209517478943,44.7000007629395,8.35654258728027,0.0,0.020412415266037,1.15470051765442,3.30192732810974,1.59538793563843,0.0,4.02417182922363,0.0,0.666666686534882,0.0,1.10517168045044,0.102062076330185,0.100000001490116,0.0,0.134822562336922,6.125,0.348461717367172,0.0721687823534012,
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,2.72222232818604,-0.0120040671899915,0.0680413842201233,6.0,0.0277777779847383,-0.0129032032564282,1.70414197444916,0.0,0.0,0.0,496.256896972656,0.0,10.0,3.0,538.678894042969,0.0,0.760079681873322,0.0,-0.00937795545905828,672.976928710938,0.0,-0.00886305514723063,512.916015625,0.16666667163372,84.0,2.0,180.876937866211,0.0,1.47827804088593,0.0,0.400000005960464,1.55802857875824,0.0,0.0,0.0,2.07593297958374,0.0,1.65096366405487,0.0,0.48582935333252,3.0,0.0,0.0,5.5206446647644,0.461769163608551,67.0,0.60877937078476,0.0240562614053488,2.88233089447021,0.50458174943924,42.0,0.0550550147891045,184.029998779297,0.0,2.20967483520508,17.4327297210693,0.0,1.28393113613129,6.85337114334106,0.0,0.0,11.2841081619263,0.0,0.726155757904053,4.19837713241577,0.444296807050705,3.87279200553894,16.5682163238525,0.0,0.0,0.13738726079464,2.86036610603333,52.0400009155273,14.9282035827637,0.0,0.00801875349134207,0.0,1.65096366405487,1.81676292419434,0.0,8.72638034820557,0.0,0.666666686534882,5.85380077362061,1.33160018920898,0.0680413842201233,0.355648905038834,0.0,0.0605827607214451,7.11111116409302,0.504473328590393,0.20412415266037,1.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,5.61224508285522,-0.0352137945592403,0.504431009292603,5.0,0.0,0.0282875541597605,4.0,1.0,0.0,1.0,561.208374023438,0.0,12.0,5.0,596.182495117188,0.0,0.492799282073975,1.0,-0.020195335149765,691.960754394531,0.0,-0.00795106776058674,571.095458984375,0.0,226.0,0.0,378.933258056641,0.0,0.925812005996704,2.0,0.5,0.91561895608902,0.0,0.0,0.0,0.977640509605408,1.55299711227417,0.0,0.25,0.377151131629944,1.0,0.0,1.0,7.10364055633545,0.342168807983398,148.0,0.730044305324554,0.0320750139653683,3.91025257110596,0.321392446756363,52.0,0.0226804614067078,444.029998779297,0.0,2.69850420951843,13.4944448471069,0.0,1.70629465579987,8.81155490875244,0.0,1.0,13.2458248138428,0.0,0.976404905319214,5.8256983757019,0.649025022983551,4.59480619430542,15.0520219802856,1.0,0.0,0.275388777256012,3.48938250541687,32.6699981689453,12.9965543746948,0.0,0.132806643843651,1.0,9.56307411193848,2.20015907287598,0.0,8.83064746856689,0.0,1.0,4.44554471969604,1.70750749111176,0.102062076330185,0.259272485971451,0.0,0.0649356469511986,10.0833330154419,0.857710719108582,0.0721687823534012,
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.17479181289673,-0.194331899285316,1.55934536457062,2.0,1.65731203556061,-0.0395347066223621,2.65927982330322,1.0,0.0,2.0,1708.55078125,0.0,30.0,0.0,2025.01196289062,0.0,2.13230037689209,2.0,-0.0138863427564502,2885.89379882812,0.20412415266037,0.00565024605020881,2677.8310546875,1.06674861907959,567.0,0.0,2071.3046875,0.0,5.07260036468506,2.0,0.5,5.97718906402588,0.0,0.0,2.0,8.53145694732666,0.0,4.4615421295166,0.0,5.94472932815552,0.0,0.0372678004205227,0.0,12.8249940872192,5.07513189315796,235.0,0.96532541513443,0.184332758188248,7.62444305419922,5.51774215698242,96.0,0.278502225875854,478.079986572266,0.25,8.20241355895996,56.8876953125,0.0,6.16645097732544,13.4996356964111,0.0,0.0,31.5867538452148,2.0,3.44831490516663,8.34304141998291,2.69017839431763,8.34166049957275,73.2724914550781,2.0,0.0,1.70590054988861,6.90099382400513,62.6800003051758,90.4400482177734,0.0641500279307365,1.16393792629242,0.0,3.96540641784668,4.82265472412109,3.0,42.1304550170898,2.0,1.0,6.99928522109985,4.03859043121338,0.347716152667999,2.80946946144104,0.454568654298782,0.508817732334137,14.4099721908569,2.42504143714905,0.615596115589142,4.0
+InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,5.32525968551636,-0.0702592208981514,2.81698250770569,10.0,0.165614366531372,0.0397100225090981,2.20320010185242,0.0,0.0,0.0,1508.57116699219,0.0,41.0,4.0,1856.923828125,0.0,1.77215361595154,2.0,-0.111594177782536,2829.77001953125,0.0,-0.188921749591827,3168.52270507812,0.64494389295578,670.0,4.0,2699.17749023438,0.0,4.61717653274536,0.0,0.428571432828903,8.6706075668335,0.0,0.0,2.0,14.3914127349854,0.0,20.4354267120361,0.0,1.49564480781555,8.0,0.0,0.0,10.4352989196777,2.1728196144104,250.0,0.664173722267151,0.0572916679084301,5.88431596755981,2.8526816368103,112.0,0.13378694653511,776.059997558594,0.200000002980232,4.64628219604492,22.9888896942139,0.0,3.44784903526306,14.6019296646118,0.0,0.0,23.3289241790771,0.0,2.49830198287964,9.43042850494385,1.74880015850067,9.09147071838379,36.6578483581543,0.0,0.0,0.963543474674225,8.100341796875,138.220001220703,45.6509590148926,0.0,0.568590462207794,0.0,1.72610878944397,7.3269305229187,0.0,47.5290069580078,0.0,0.75,12.835376739502,6.19129323959351,0.148148149251938,0.685395419597626,0.0,0.319388926029205,14.9173555374146,3.77655386924744,0.510129749774933,0.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,3.40828394889832,-0.232230767607689,0.136082768440247,0.0,0.140859037637711,-0.0793997123837471,1.99111115932465,0.0,0.0,2.0,649.232971191406,2.0,10.0,0.0,689.927185058594,0.5,0.70412415266037,0.0,0.088327907025814,836.4453125,0.0,0.0226432234048843,590.442687988281,0.16666667163372,121.0,0.0,391.256774902344,0.0,1.4851268529892,2.0,0.5,1.58329737186432,0.0,0.0,0.0,1.59039437770844,0.447213590145111,1.65096366405487,1.5,1.12669742107391,0.0,0.039283711463213,0.0,7.94543743133545,0.96075040102005,89.0,0.485542684793472,0.050458237528801,4.50303983688354,1.11569237709045,46.0,0.108646027743816,351.040008544922,0.0,4.28472709655762,122.962066650391,0.577350258827209,1.93882322311401,7.56047773361206,1.0,1.0,21.2263793945312,0.0,1.18412029743195,4.73638200759888,0.802286446094513,4.09142303466797,34.8988609313965,4.0,0.0,0.429510623216629,3.10194778442383,38.689998626709,38.2523918151855,0.117851130664349,0.0621117502450943,0.0,0.5,2.08992266654968,3.0,27.2384014129639,0.0,1.0,2.94168281555176,1.28006839752197,0.151374712586403,1.01856088638306,0.0,0.448450475931168,8.10000038146973,0.835406422615051,0.267528623342514,0.0
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,5.17479181289673,-0.0559106990695,2.62443423271179,8.0,0.116837978363037,-0.0341699831187725,2.40000009536743,1.0,0.0,1.0,1214.70654296875,0.0,29.0,7.0,1457.87768554688,0.0,1.29794895648956,1.0,0.0136532988399267,2120.61108398438,0.0,-0.0104576088488102,1998.58044433594,0.480313450098038,590.0,0.0,1520.55810546875,0.0,3.42143082618713,1.0,0.444444447755814,5.02519607543945,0.0,0.0,1.0,6.83550786972046,1.26940941810608,5.9316611289978,1.4816472530365,1.22168064117432,5.0,0.0441941730678082,0.0,10.0512342453003,1.7175041437149,276.0,0.839925944805145,0.153896108269691,5.87382888793945,1.9637246131897,98.0,0.218667790293694,783.030029296875,0.333333343267441,4.50619506835938,19.9089260101318,0.0,3.32010507583618,12.6983060836792,1.0,1.0,21.2179279327393,1.0,2.44508051872253,8.66470336914062,1.68647444248199,8.04429340362549,31.0482978820801,1.0,0.0,1.01064896583557,7.00023889541626,40.5400009155273,31.4352073669434,0.078567422926426,0.663553297519684,0.0,9.72837352752686,5.66181039810181,0.0,24.660737991333,0.0,0.800000011920929,17.9952964782715,4.6181435585022,0.37359693646431,0.564284384250641,0.0,0.167921483516693,13.0050001144409,3.27479839324951,0.619346439838409,0.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,15.7889270782471,-0.3643958568573,1.70861983299255,4.0,0.0448895953595638,0.196051120758057,10.053539276123,0.0,0.0,8.0,1593.48608398438,2.0,38.0,4.0,1729.32397460938,0.200000002980232,1.15181839466095,2.0,-0.035453774034977,2116.28857421875,0.0,-0.322182655334473,2239.41625976562,0.248005643486977,2388.0,0.0,2128.32373046875,0.0,2.93108129501343,10.0,0.470588237047195,4.20715475082397,0.0,0.544508993625641,2.0,5.50676584243774,8.30852031707764,5.00828838348389,3.53208184242249,1.36898148059845,2.0,0.0,0.0,18.1681632995605,1.51242673397064,690.0,0.94630342721939,0.0277777779847383,10.9991140365601,1.42923772335052,124.0,0.0277777779847383,3600.0400390625,0.200000002980232,7.57551145553589,31.0978755950928,1.26491105556488,5.35370397567749,20.777811050415,0.0,4.0,29.9925518035889,2.0,3.17791032791138,13.5656108856201,2.07339024543762,10.5544385910034,37.5414886474609,6.0,0.0,1.06930863857269,8.48372745513916,52.5999984741211,42.6492881774902,0.0,0.457961708307266,0.0,16.3074645996094,6.11735105514526,2.0,43.9776573181152,0.0,0.888888895511627,19.6782150268555,4.73459577560425,0.0833333358168602,0.635919213294983,0.0,0.544975399971008,26.0357151031494,2.94688487052917,0.096225045621395,0.0
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,4.67999982833862,-0.104584738612175,0.997713088989258,5.0,0.0340206921100616,0.0515047647058964,2.53439998626709,0.0,0.0,1.0,1016.06811523438,0.0,17.0,4.0,1159.12255859375,0.0,0.826132595539093,0.0,-0.00813751015812159,1536.21325683594,0.0,0.00181239494122565,1226.01843261719,0.0833333358168602,316.0,2.0,940.0625,2.0,1.79574406147003,1.0,0.444444447755814,2.40597558021545,0.0,0.0,0.0,2.81221532821655,0.0,2.18224716186523,0.0,0.96927696466446,2.0,0.144337564706802,0.0,8.5506534576416,1.34551644325256,199.0,0.613473117351532,0.172115340828896,5.53479862213135,1.3109050989151,70.0,0.193159401416779,659.049987792969,0.0,4.40403032302856,21.5677051544189,0.0,3.40361046791077,9.96625518798828,0.0,0.0,19.3642997741699,0.0,2.51868653297424,6.79202508926392,1.50659394264221,5.86735773086548,27.0876274108887,1.0,0.5,0.904206097126007,4.88631916046143,105.199996948242,22.1403484344482,0.117851130664349,0.471527725458145,0.0,4.25141477584839,3.66984391212463,2.0,17.3366813659668,0.0,0.800000011920929,9.28654956817627,2.75011658668518,0.234708055853844,0.471288859844208,0.0,0.133217498660088,10.5155553817749,1.85044085979462,0.359116762876511,0.0
+InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,8.13148307800293,-0.277344197034836,2.61286687850952,8.0,0.151469692587852,-0.0490234531462193,4.06559991836548,0.0,0.0,0.0,1831.62060546875,2.0,39.0,4.0,2151.85913085938,0.090909093618393,1.67072820663452,1.0,-0.0712273344397545,3052.03735351562,0.0,0.132629066705704,3004.08813476562,0.472201973199844,1419.0,0.0,2507.6748046875,2.0,4.33941173553467,1.0,0.461538463830948,6.55996513366699,0.0,0.855542063713074,0.0,8.71617889404297,3.27204895019531,7.65446805953979,6.7122049331665,1.83377695083618,7.0,0.0360843911767006,0.0,14.632926940918,2.49008822441101,513.0,0.897500991821289,0.113149493932724,8.38192462921143,2.80936861038208,126.0,0.189652025699615,1657.06994628906,0.0,6.5065655708313,33.5311241149902,0.308606714010239,4.83308792114258,17.267219543457,0.0,4.0,34.2214508056641,1.0,3.47943186759949,11.5284070968628,2.28589010238647,10.2978897094727,46.4125518798828,3.0,0.814325273036957,1.43611574172974,9.13009738922119,93.4100036621094,51.0500640869141,0.096225045621395,0.88162910938263,0.0,2.40337419509888,7.33065891265869,1.0,45.5007095336914,0.0,0.857142865657806,11.2818155288696,5.54295110702515,0.315235257148743,0.881479382514954,0.0,0.588057518005371,18.7810649871826,3.82479858398438,0.642931520938873,0.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,2.0,-0.105048194527626,0.0,0.0,0.0,0.0242806822061539,0.0,0.0,0.0,0.0,44.1005363464355,0.0,0.0,0.0,30.7144584655762,0.0,0.0,0.0,0.0,11.5047273635864,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.21896457672119,0.0,6.0,0.441765785217285,0.0,1.06904494762421,0.0,6.0,0.0,10.0200004577637,0.0,0.303045749664307,12.2147979736328,0.0,0.0,2.70710682868958,0.0,0.0,4.533522605896,0.0,0.0,1.41421353816986,0.0,0.70710676908493,4.66901445388794,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.161535024642944,3.0,0.0,0.0,1.0
+InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,5.25,-0.0505571849644184,3.95161271095276,4.0,0.726252615451813,-0.0219985377043486,2.11111116409302,0.0,0.0,6.0,1874.59851074219,0.0,46.0,3.0,2345.3486328125,0.0,2.3372950553894,0.0,0.00659458059817553,3711.65356445312,0.227062076330185,0.0084612900391221,3939.37255859375,1.22124040126801,941.0,0.0,3001.29565429688,0.0,6.61532211303711,6.0,0.454545468091965,10.8521718978882,0.0,0.25,0.0,14.6849966049194,4.58493947982788,6.63197565078735,2.30957436561584,4.29852485656738,3.0,0.0721687823534012,0.0,13.1785202026367,7.0228099822998,399.0,0.911016583442688,0.347061187028885,8.50334453582764,9.25261974334717,130.0,0.712453961372375,1939.02001953125,0.100000001490116,7.79806137084961,23.5489387512207,0.0,7.10047435760498,15.5351696014404,2.0,1.0,25.6641845703125,0.0,5.82190704345703,10.4831123352051,4.50700235366821,10.2627420425415,41.6604614257812,1.0,0.0,3.24103736877441,9.7725429534912,40.4599990844727,48.3246421813965,0.0721687823534012,2.38859844207764,0.0,12.3649597167969,8.03020572662354,3.0,37.328369140625,0.0,0.833333313465118,21.3989067077637,6.55419063568115,0.459775775671005,1.56142044067383,0.141590550541878,0.14064534008503,15.5232000350952,5.0547513961792,1.06862235069275,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.75,-0.109680347144604,0.0,0.0,3.7193877696991,-0.146240457892418,2.22222232818604,0.0,0.0,0.0,708.911071777344,0.0,9.0,0.0,771.783020019531,0.0,2.5,0.0,0.109680347144604,998.993408203125,0.5,0.0,581.665893554688,2.25,58.0,0.0,0.0,0.0,4.5,0.0,0.333333343267441,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.56038331985474,0.0,0.0,0.0,7.80336046218872,2.47959184646606,34.0,0.592920899391174,0.0,3.65168023109436,0.0,38.0,0.0,7.05999994277954,0.0,5.55798292160034,54.2765197753906,0.0,2.89285707473755,7.0,0.0,0.0,18.7104244232178,0.0,0.0,3.25,0.0,4.5,69.986946105957,2.0,0.0,0.0,2.25,0.0,78.4147796630859,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,3.38643431663513,0.728931486606598,0.292480915784836,8.0,0.0,0.0,6.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,5.76000022888184,-0.126329034566879,0.16666667163372,0.0,0.0,0.0493883118033409,7.0,1.0,0.0,2.0,313.257110595703,0.0,8.0,0.0,309.374664306641,0.0,0.696923434734344,2.0,-0.0204417463392019,320.277740478516,0.0,-0.0723515152931213,250.010055541992,0.0,146.0,0.0,182.89128112793,0.0,0.78147441148758,3.0,0.428571432828903,0.55258584022522,0.0,0.0,1.0,0.34552201628685,1.04004192352295,0.0,0.200000002980232,0.203378573060036,0.0,0.0,1.0,5.77945756912231,0.143810361623764,98.0,0.437176257371902,0.0,2.92729997634888,0.0786566063761711,38.0,0.0,271.049987792969,0.650697648525238,1.96019756793976,13.0433835983276,0.0,1.01174747943878,7.98312759399414,1.0,1.0,10.910008430481,1.0,0.499932050704956,4.66390228271484,0.210909992456436,3.83817052841187,12.4906749725342,1.0,0.0,0.112309105694294,2.17532134056091,69.9700012207031,9.660737991333,0.0,0.0123475287109613,1.0,2.38110160827637,1.07868528366089,0.0,7.32864665985107,0.0,0.75,1.65096366405487,0.581224262714386,0.0,0.205971077084541,0.0,0.254600375890732,10.0,0.485702246427536,0.0,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.51999998092651,-0.0249763056635857,0.0833333358168602,6.0,0.0166666675359011,-0.0598856881260872,1.48760330677032,,,0.0,310.432037353516,,8.0,4.0,331.359985351562,0.0,0.471404522657394,,0.0249763056635857,393.240386962891,0.0,-0.000886865018401295,277.594329833984,0.16666667163372,60.0,,60.4979057312012,,1.13807117938995,0.0,0.25,1.04044008255005,0.0,0.0,0.0,1.13807117938995,0.0,1.0,0.0,0.206806227564812,2.0,0.0,,4.20382833480835,0.16243277490139,54.0,0.462202519178391,0.0277777779847383,2.27456378936768,0.137870818376541,36.0,0.0248451996594667,140.020004272461,0.333333343267441,1.48871433734894,9.54893779754639,0.0,0.881731867790222,5.98312759399414,,0.0,8.66418361663818,0.0,0.464163094758987,3.80453038215637,0.259390205144882,3.23902487754822,11.3283681869507,0.0,0.0,0.0496903993189335,2.54033637046814,40.4599990844727,10.1028366088867,0.0,0.00555555569007993,0.0,3.96540641784668,1.50166130065918,0.0,2.66418385505676,0.0,0.333333343267441,4.29827976226807,1.02437734603882,0.0833333358168602,0.129099443554878,0.0,0.121545106172562,6.125,0.333333343267441,0.16666667163372,
+InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,9.66686534881592,-0.424937665462494,2.45596694946289,2.0,0.470562428236008,-0.018900953233242,4.95074367523193,1.0,0.0,4.0,1697.35424804688,2.0,45.0,0.0,1977.16955566406,0.200000002980232,2.46021509170532,2.0,0.0220991708338261,2803.11279296875,0.096225045621395,-0.0283710695803165,2717.208984375,1.49619376659393,1953.0,0.0,2305.40551757812,0.0,7.19047498703003,4.0,0.461538463830948,10.1089773178101,0.0,1.39262914657593,4.0,10.0242471694946,4.42018032073975,7.24357318878174,7.87068605422974,3.07395648956299,0.0,0.127240225672722,0.0,16.767162322998,3.78436970710754,554.0,0.868225872516632,0.225366085767746,9.4694938659668,3.11620116233826,138.0,0.301487296819687,2779.07006835938,1.04591155052185,7.65508651733398,32.0068016052246,1.77620780467987,5.6417179107666,20.353006362915,2.0,5.0,31.1552925109863,2.0,3.62765455245972,12.6221523284912,1.82625269889832,11.7646322250366,47.1987838745117,8.0,0.0,1.16705667972565,10.2597179412842,96.3000030517578,54.3528060913086,0.19245009124279,0.780718088150024,0.0,4.49389934539795,7.22895383834839,4.0,47.5783386230469,2.0,0.857142865657806,12.5630760192871,4.14679431915283,0.383276641368866,1.3501250743866,0.0372678004205227,0.83043783903122,23.2806129455566,3.14630675315857,0.594116032123566,0.0
+InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,6.01171875,-0.157956093549728,2.8314642906189,8.0,0.160414382815361,0.075736828148365,2.72000002861023,1.0,0.0,1.0,1443.34301757812,0.0,34.0,7.0,1746.09008789062,0.0,1.48877549171448,2.0,-0.106043800711632,2573.46508789062,0.0,0.0587508380413055,2599.70703125,0.502291202545166,733.0,0.0,2291.22631835938,0.0,3.550696849823,1.0,0.5,6.73499441146851,0.0,0.25,2.0,8.92454242706299,2.62908172607422,8.72006130218506,3.995924949646,1.44852340221405,5.0,0.0441941730678082,0.0,11.5122690200806,2.28156542778015,276.0,0.916110217571259,0.150477677583694,6.60754251480103,2.64270901679993,108.0,0.222629010677338,989.030029296875,0.25,5.01062250137329,21.9089260101318,0.0,3.69674801826477,14.2756567001343,0.0,2.0,23.1627388000488,2.0,2.91090154647827,9.59222412109375,1.92537701129913,8.93194484710693,34.4358558654785,2.0,0.0,1.1491014957428,7.3015193939209,37.3800010681152,35.8269233703613,0.078567422926426,0.746712982654572,0.0,9.68753623962402,6.89478397369385,0.0,37.2655754089355,0.0,1.0,18.7352771759033,5.19998979568481,0.363402307033539,0.637813568115234,0.0,0.300285905599594,14.9173555374146,3.65280485153198,0.623909473419189,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,4.48148155212402,-0.0177934914827347,0.885919213294983,10.0,0.0426901616156101,-0.00858548190444708,2.26843094825745,,,0.0,761.106994628906,,17.0,9.0,861.534057617188,0.0,0.538451671600342,,-0.00100874260533601,1113.91076660156,0.0,-4.63296273665037e-05,1015.08331298828,0.164266422390938,240.0,0.0,706.953125,,1.44017744064331,0.0,0.428571432828903,2.34362530708313,0.0,0.0,0.0,3.05891346931458,0.0,2.38110160827637,0.0,0.491756230592728,3.0,0.0,,7.14336585998535,0.650328814983368,151.0,0.728019118309021,0.0598527938127518,4.21164083480835,0.685604989528656,64.0,0.0423489958047867,420.010009765625,0.0,2.88317441940308,13.7744693756104,0.0,1.9888436794281,9.09601211547852,,0.0,14.3320922851562,0.0,1.3354606628418,6.37700986862183,0.861140131950378,5.32368564605713,18.6641845703125,0.0,0.0,0.345625728368759,4.43315410614014,20.2299995422363,17.9962768554688,0.0,0.18893301486969,0.0,12.4071960449219,3.60758376121521,0.0,13.9962759017944,0.0,0.75,11.3998241424561,2.79330086708069,0.185395404696465,0.220051839947701,0.0,0.0548681356012821,9.55102062225342,1.37313032150269,0.190371423959732,
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,3.11111116409302,-0.0649667978286743,0.144337564706802,2.0,0.0,0.0126920975744724,1.79999995231628,0.0,0.0,0.0,378.303131103516,0.0,7.0,4.0,392.944763183594,0.0,0.20412415266037,0.0,-0.046887319535017,439.270172119141,0.0,0.050220463424921,318.197357177734,0.0,64.0,0.0,117.465454101562,0.0,0.492799282073975,1.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.254376620054245,1.0,0.0,0.0,5.09761476516724,0.237054884433746,60.0,0.795129299163818,0.0248451996594667,2.91575193405151,0.149319648742676,34.0,0.0175682101398706,140.020004272461,0.0,1.76216542720795,16.0727424621582,0.0,1.18570220470428,5.81999111175537,0.0,0.0,10.2841081619263,2.0,0.635264992713928,3.9318516254425,0.346842378377914,2.91228413581848,11.2841081619263,1.0,0.0,0.104142971336842,2.30209517478943,,11.2358455657959,0.0,0.0398409552872181,0.0,4.94145393371582,1.59538793563843,0.0,7.39401006698608,0.0,0.666666686534882,3.49413561820984,1.10517168045044,0.102062076330185,0.117851130664349,0.0,0.128436282277107,6.125,0.348461717367172,0.0721687823534012,1.0
+InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,5.41311120986938,-0.380833715200424,2.28035736083984,0.0,0.177353382110596,0.119103193283081,2.49215793609619,1.0,0.0,4.0,1373.50537109375,1.0,30.0,0.0,1654.8076171875,0.0,1.50166130065918,0.0,-0.21305239200592,2422.205078125,0.0,0.263420313596725,2214.43139648438,0.393228679895401,671.0,0.0,1876.48706054688,3.0,3.59046268463135,3.0,0.444444447755814,6.02878427505493,0.0,0.0,1.0,7.78564262390137,0.0,7.26615476608276,0.0,1.82831072807312,0.0,0.108260184526443,0.0,11.1769514083862,2.62056612968445,292.0,0.934294581413269,0.20024074614048,6.84737682342529,2.96916842460632,104.0,0.313969641923904,1258.08996582031,0.25,5.6267409324646,29.2511005401611,0.666666686534882,4.33593511581421,13.568549156189,2.0,0.0,25.660005569458,0.0,3.27443957328796,9.09655570983887,2.04104924201965,8.49987030029297,40.1263198852539,4.0,1.14471423625946,1.35427641868591,7.32745742797852,154.220001220703,41.2104454040527,0.19245009124279,0.760173320770264,1.19055080413818,0.843432664871216,6.4482626914978,6.0,40.1584091186523,0.0,0.800000011920929,7.08457851409912,4.59021759033203,0.454530030488968,0.838446617126465,0.0,0.653517544269562,13.9591836929321,3.52473711967468,0.808083415031433,0.0
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,2.51999998092651,-0.255623072385788,0.0833333358168602,0.0,0.0117851132526994,0.192991003394127,1.25,1.0,0.0,0.0,216.992462158203,1.0,7.0,0.0,236.928314208984,0.0,0.402368932962418,2.0,-0.156677961349487,289.521301269531,0.0,0.0461367107927799,148.8271484375,0.117851130664349,61.0,0.0,45.0775375366211,0.0,1.06903564929962,2.0,0.5,1.40829122066498,0.0,0.0,1.0,0.735702276229858,0.0,0.0,0.0,0.205973833799362,0.0,0.0456435456871986,1.0,4.03338575363159,0.200123250484467,51.0,0.564639210700989,0.0390463136136532,2.11933207511902,0.0596225038170815,36.0,0.0166666675359011,88.0500030517578,0.25,1.31916093826294,11.0433835983276,0.70710676908493,0.837936818599701,5.98312759399414,0.0,0.0,10.2421007156372,0.0,0.459378451108932,3.84253525733948,0.106544405221939,3.07651543617249,13.2655143737793,2.0,0.0,0.025000000372529,2.56349611282349,58.9700012207031,9.60148525238037,0.117851130664349,0.00340206897817552,1.0,1.0,1.82872819900513,0.0,4.88103008270264,0.0,1.0,1.0,0.664557635784149,0.201184466481209,0.107978478074074,0.0,0.346346616744995,6.125,0.25,0.16666667163372,0.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.33333337306976,-0.0134777948260307,0.0,0.0,0.0,-0.00635908078402281,,0.0,0.0,0.0,162.695770263672,0.0,0.0,0.0,134.804580688477,0.0,0.577350258827209,0.0,0.0,103.386726379395,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.34164071083069,0.0,9.0,0.857484340667725,0.0,1.42082035541534,0.0,12.0,0.0,52.0200004577637,0.0,1.25623059272766,10.4877414703369,0.0,0.0,3.5773503780365,0.0,1.0,4.83597040176392,1.0,0.0,1.73205077648163,0.0,1.73205077648163,6.94943475723267,1.0,0.0,0.0,0.0,62.6500015258789,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.335410207509995,0.0,0.0396737493574619,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,6.25,-0.00804583262652159,1.12100303173065,10.0,0.0853803232312202,-0.0300188530236483,3.72889423370361,0.0,0.0,0.0,1000.01885986328,0.0,23.0,7.0,1117.15637207031,0.0,1.07789754867554,0.0,-0.000611513911280781,1447.97314453125,0.0,-0.0243281088769436,1318.65185546875,0.284517794847488,570.0,1.0,881.951782226562,0.0,2.53423357009888,0.0,0.5,2.9505307674408,0.0,0.125,0.0,3.73431468009949,3.06061792373657,3.19322633743286,3.05521059036255,0.931197345256805,5.0,0.0,2.0,10.0132293701172,0.869828402996063,280.0,0.973749935626984,0.0518340393900871,5.50127267837524,0.863490998744965,84.0,0.0889038145542145,817.030029296875,0.0,4.02737760543823,18.079963684082,0.0,2.64204287528992,12.2507123947144,0.0,2.0,18.8585433959961,0.0,1.50930058956146,8.16470336914062,0.925346910953522,7.23281669616699,25.3294811248779,2.0,1.0,0.398022681474686,5.94160413742065,50.7400016784668,24.9942226409912,0.0,0.170988291501999,0.0,5.99731492996216,4.19293594360352,0.0,16.4956665039062,0.0,1.0,10.9420738220215,3.29048871994019,0.151374712586403,0.51109379529953,0.0,0.082837276160717,13.4320983886719,1.90671277046204,0.326454192399979,0.0
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,8.59171581268311,-0.267100095748901,0.344913214445114,0.0,0.0117851132526994,0.214601621031761,6.12244892120361,1.0,0.0,3.0,484.14404296875,1.0,14.0,0.0,486.997894287109,0.0,0.402368932962418,2.0,-0.166394397616386,520.349060058594,0.0,0.0677917003631592,512.227355957031,0.117851130664349,290.0,0.0,440.531280517578,0.0,1.06903564929962,5.0,0.444444447755814,1.45710682868958,0.0,0.111111111938953,1.0,1.3148478269577,2.81280064582825,0.0,0.471404522657394,0.205973833799362,0.0,0.0,1.0,8.15470600128174,0.222784593701363,159.0,0.773314654827118,0.0,4.53354597091675,0.194541275501251,50.0,0.0,628.049987792969,0.25,2.61081862449646,16.0433826446533,0.70710676908493,1.55059254169464,10.1044483184814,0.0,2.0,14.2421007156372,0.0,0.87500262260437,6.25674867630005,0.42969337105751,4.43006896972656,16.2655143737793,4.0,0.0,0.238839402794838,3.25160050392151,58.9700012207031,17.2659473419189,0.0,0.10501516610384,1.0,3.9779007434845,2.23858118057251,0.0,16.5420475006104,0.0,0.800000011920929,1.67081260681152,1.11214172840118,0.0,0.107978478074074,0.0,0.33426496386528,13.0,0.689826428890228,0.0,0.0
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,4.0,-0.0840424373745918,0.319035589694977,3.0,0.0258198883384466,0.0639663711190224,2.28571438789368,1.0,0.0,0.0,407.864532470703,0.0,11.0,4.0,438.403015136719,0.0,0.402368932962418,1.0,-0.0721288770437241,523.205505371094,0.0,0.040455088019371,430.309478759766,0.117851130664349,121.0,0.0,231.847549438477,0.0,1.08925569057465,0.0,0.5,1.33925569057465,0.0,0.0,0.0,1.37377345561981,1.01626551151276,0.0,0.5,0.293502807617188,1.0,0.0,1.0,5.55928993225098,0.26573771238327,90.0,0.871602952480316,0.0248451996594667,2.82387542724609,0.210975825786591,44.0,0.0111111113801599,199.039993286133,0.0,1.79319286346436,11.8544330596924,0.0,1.1033102273941,7.39734125137329,0.0,1.0,11.5781946182251,2.0,0.586996495723724,4.8425350189209,0.327829211950302,3.78362226486206,13.7443799972534,0.0,0.333333343267441,0.0999727174639702,3.09851837158203,0.0,12.8550987243652,0.0,0.0402100346982479,1.41421353816986,3.96540641784668,2.03653573989868,0.0,8.38411331176758,0.0,1.0,2.14913988113403,1.41711032390594,0.102062076330185,0.157735019922256,0.0,0.129176154732704,8.10000038146973,0.569035589694977,0.0589255653321743,0.0
+InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,5.5,-0.403350263834,5.1583833694458,5.0,0.213527247309685,0.186422064900398,2.08284020423889,0.0,0.0,3.0,1653.98034667969,4.0,44.0,1.0,2101.3134765625,1.51622176170349,1.71298611164093,1.0,-0.369152694940567,3316.82250976562,0.0,0.407056391239166,3350.23071289062,0.563091933727264,999.0,0.0,3083.298828125,0.0,4.77183055877686,2.0,0.444444447755814,9.372727394104,0.0,0.0,1.0,13.8004693984985,0.908832609653473,21.3672943115234,2.4911732673645,2.11540603637695,5.0,0.175606653094292,0.0,12.5214710235596,3.43030333518982,371.0,0.540223717689514,0.285692662000656,7.82071352005005,4.15882158279419,138.0,0.383012443780899,1343.06005859375,0.25,6.4081506729126,27.6468143463135,1.44741547107697,5.33761167526245,15.7148141860962,1.0,1.0,30.3209190368652,2.0,4.31934928894043,11.1858720779419,2.87470984458923,10.5820302963257,47.8661346435547,1.0,0.0,1.97122287750244,9.92727088928223,74.2200012207031,50.6418380737305,0.29264360666275,1.37053334712982,0.0,2.52726197242737,9.53385257720947,5.0,53.1858177185059,2.0,0.800000011920929,16.7302055358887,7.65975141525269,0.661460280418396,0.832598268985748,0.0,0.762819945812225,15.2702331542969,6.33019351959229,1.16455733776093,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,2.51999998092651,-0.0325078591704369,0.0,6.0,0.0,-0.00534715643152595,1.79999995231628,0.0,0.0,0.0,308.535888671875,0.0,7.0,4.0,328.346710205078,0.0,0.577350258827209,0.0,-0.00383768999017775,387.7119140625,0.0,-0.0499259009957314,254.883850097656,0.0,62.0,0.0,62.6283111572266,0.0,0.81649661064148,0.0,0.400000005960464,0.760079681873322,0.0,0.0,0.0,1.13807117938995,0.0,0.333333343267441,0.0,0.172132596373558,2.0,0.0,0.0,4.20382833480835,0.135756701231003,58.0,0.637303650379181,0.0277777779847383,2.2685809135437,0.137870818376541,36.0,0.0248451996594667,140.020004272461,0.200000002980232,1.51639783382416,9.54893779754639,0.0,0.849709272384644,5.98312759399414,2.0,0.0,8.66418361663818,0.0,0.452632397413254,3.78769373893738,0.286066293716431,3.3650438785553,11.3283681869507,0.0,0.0,0.0496903993189335,2.30453038215637,40.4599990844727,8.32836818695068,0.0,0.0,0.0,3.30192732810974,1.4267463684082,0.0,2.66418385505676,0.0,0.666666686534882,5.65685415267944,1.30473780632019,0.0833333358168602,0.149071201682091,0.0,0.110546119511127,6.125,0.333333343267441,0.16666667163372,0.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,5.10416650772095,-0.0140925543382764,1.32471287250519,10.0,0.0833333358168602,-0.0334786921739578,2.83111119270325,0.0,0.0,0.0,1051.61157226562,0.0,24.0,6.0,1207.34753417969,0.0,1.27614235877991,0.0,0.0145832905545831,1646.71838378906,0.0,0.00270501663908362,1566.87707519531,0.416666656732559,440.0,4.0,1076.45288085938,0.0,3.11453151702881,0.0,0.444444447755814,3.48781371116638,0.0,0.0,0.0,4.9586329460144,0.0,5.26933193206787,0.0,0.936467051506042,6.0,0.0,0.0,8.77350234985352,0.945904433727264,230.0,0.759042322635651,0.0481125228106976,4.88076829910278,1.09223628044128,82.0,0.0796118155121803,721.039978027344,0.0,3.6873927116394,17.4399528503418,0.0,2.50690865516663,11.7067422866821,0.0,0.0,17.6647415161133,0.0,1.50863575935364,7.57538747787476,1.04163086414337,7.05539989471436,25.3294811248779,0.0,0.0,0.531730711460114,5.94414329528809,104.080001831055,26.0494575500488,0.0,0.264090657234192,0.0,5.46963167190552,4.03467750549316,0.0,16.9971122741699,0.0,0.800000011920929,15.0080585479736,3.39886808395386,0.136082768440247,0.5,0.0,0.0679397881031036,12.4567470550537,2.18593811988831,0.350732952356339,0.0
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.25,-0.229266658425331,0.0,0.0,0.0,0.142307981848717,4.0,0.0,0.0,0.0,93.8053283691406,1.0,2.0,0.0,81.2131805419922,0.0,0.40824830532074,0.0,-0.0428490415215492,72.0409851074219,0.0,0.0,31.8128147125244,0.0,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0456435456871986,0.0,0.0,0.0,2.85546183586121,0.0,19.0,0.491264581680298,0.0,1.08597922325134,0.0,16.0,0.0,61.0299987792969,0.0,0.509276688098907,6.90892601013184,0.5,0.193349167704582,4.28445720672607,1.0,1.0,5.16246128082275,0.0,0.0,2.27005553245544,0.0,1.80209517478943,5.88140106201172,0.0,0.0,0.0,0.81649661064148,53.310001373291,2.49827718734741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0456435456871986,0.0,0.259615421295166,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,3.11111116409302,-0.0322024784982204,0.144337564706802,0.0,0.0,0.0296408515423536,1.79999995231628,1.0,0.0,3.0,311.324554443359,0.0,7.0,0.0,327.308410644531,0.0,0.20412415266037,1.0,-0.0211913622915745,366.583984375,0.0,-0.00503975944593549,248.194778442383,0.0,64.0,0.0,75.7559509277344,0.0,0.492799282073975,5.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.182246178388596,0.0,0.0,1.0,4.83820915222168,0.207735031843185,60.0,0.515828371047974,0.079056940972805,3.01502966880798,0.182246178388596,34.0,0.0353553406894207,268.029998779297,0.0,2.09597301483154,9.49444484710693,0.0,1.44792556762695,5.81999111175537,0.0,0.0,9.24582481384277,0.0,0.95886468887329,3.9318516254425,0.632076680660248,2.91228413581848,10.218207359314,2.0,0.0,0.111535504460335,2.30209517478943,32.6699981689453,8.16273975372314,0.0,0.0288675129413605,1.0,6.08364343643188,1.59538793563843,0.0,3.83036923408508,0.0,0.666666686534882,0.0,1.10517168045044,0.102062076330185,0.100000001490116,0.0,0.0583950057625771,6.125,0.348461717367172,0.0721687823534012,
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,5.77777767181396,-0.399710416793823,0.492799282073975,0.0,0.0862803980708122,0.346750259399414,3.27272725105286,1.0,0.0,1.0,652.746704101562,1.0,19.0,0.0,702.064270019531,0.0,0.946923434734344,1.0,-0.089303694665432,867.816711425781,0.144337564706802,-0.291282176971436,894.075805664062,0.27629292011261,301.0,0.0,759.905883789062,1.0,2.18041300773621,7.0,0.428571432828903,3.36681795120239,0.0,0.0,0.0,4.10933446884155,0.0,0.0,0.0,0.898287653923035,0.0,0.0,0.0,9.65240097045898,1.40006458759308,149.0,0.719819486141205,0.0484365150332451,6.06197643280029,1.67760372161865,64.0,0.0414355918765068,659.070007324219,0.0,4.24890756607056,37.3448333740234,0.5,2.8706750869751,10.4413108825684,0.0,0.0,27.6194343566895,0.0,2.23238754272461,6.72649192810059,1.5621166229248,5.48896408081055,32.3978004455566,6.0,0.0,0.717804193496704,4.25565433502197,51.3800010681152,31.7766342163086,0.0,0.31220617890358,0.5,6.77558326721191,3.30588698387146,0.0,36.2866058349609,0.0,0.75,0.0,2.48761653900146,0.0883883461356163,0.378565520048141,0.0250125098973513,0.475796908140182,12.0714282989502,1.12009978294373,0.139419376850128,2.0
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,4.76033067703247,-0.181469455361366,0.0,0.0,0.0158113874495029,0.0542981773614883,4.48000001907349,1.0,0.0,0.0,281.257720947266,0.0,10.0,0.0,290.497650146484,0.0,0.90824830532074,2.0,0.00625451374799013,331.804321289062,0.0,-0.226648956537247,273.773406982422,0.16666667163372,127.0,0.0,190.224716186523,0.0,1.30333185195923,1.0,0.400000005960464,1.48899304866791,0.0,0.0,2.0,1.64746475219727,0.0,0.333333343267441,0.0,0.217784494161606,0.0,0.0,1.0,4.81245756149292,0.159661740064621,72.0,0.891955614089966,0.0,2.17729997634888,0.0958766639232635,40.0,0.0,106.069999694824,1.45096266269684,1.35664415359497,14.1778402328491,0.0,0.62807685136795,8.14626407623291,2.0,0.0,11.4082860946655,1.0,0.27054163813591,4.57458591461182,0.088755302131176,4.04189395904541,14.957594871521,1.0,0.0,0.0,2.24134039878845,114.050003051758,13.3490324020386,0.0,0.0,1.0,0.0,1.5157356262207,0.0,12.9294204711914,0.0,0.666666686534882,1.41421353816986,0.877664387226105,0.0,0.185260400176048,0.0,0.38000077009201,10.0,0.0,0.0,0.0
+InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,4.59183692932129,-0.0815299972891808,2.25540161132812,10.0,0.111964896321297,0.00599646335467696,1.86555624008179,0.0,0.0,0.0,1130.69506835938,0.0,32.0,7.0,1375.77209472656,0.0,1.13996183872223,2.0,-0.0590866655111313,2025.474609375,0.0,-0.140664383769035,2138.89282226562,0.4793361723423,442.0,0.0,1632.7060546875,0.0,3.34963870048523,0.0,0.428571432828903,6.15172100067139,0.0,0.0,2.0,9.69198989868164,0.0,11.6217460632324,0.0,1.05523109436035,5.0,0.0,0.0,8.80516242980957,1.53542292118073,211.0,0.731498301029205,0.0674590393900871,5.20322227478027,1.92943596839905,94.0,0.11022587865591,457.029998779297,0.646330416202545,3.90353107452393,19.3234062194824,0.0,2.9304678440094,11.9911994934082,1.0,0.0,19.9962768554688,0.0,2.1268515586853,8.19837760925293,1.47175669670105,7.47979211807251,29.9925518035889,0.0,0.0,0.791752457618713,6.85639619827271,54.3699989318848,35.6530113220215,0.0,0.462897062301636,0.0,6.74417209625244,6.10073471069336,0.0,33.0916633605957,0.0,0.75,16.8907260894775,4.9997992515564,0.188411757349968,0.445618152618408,0.0,0.307959884405136,12.055401802063,3.18302011489868,0.416858673095703,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,2.34375,-0.106095008552074,0.0,0.0,0.0,-0.0934500396251678,1.1851851940155,0.0,0.0,3.0,228.301025390625,0.0,4.0,3.0,239.709121704102,0.0,0.20412415266037,0.0,0.107042357325554,272.952056884766,0.0,-0.0386559516191483,112.339195251465,0.0,43.0,0.0,45.4687423706055,0.0,0.492799282073975,1.0,0.5,0.594861328601837,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.133492842316628,1.0,0.039283711463213,0.0,3.7946195602417,0.126366481184959,44.0,,0.0277777779847383,2.06494927406311,0.0248451996594667,30.0,0.0124225998297334,127.019996643066,0.0,1.23747742176056,8.54893779754639,0.333333343267441,0.735937893390656,5.11288404464722,1.0,0.0,7.99627590179443,0.0,0.402544885873795,3.4318516254425,0.107501164078712,2.55873084068298,9.32836818695068,2.0,0.0,0.0248451996594667,2.05209517478943,33.3699989318848,5.10656118392944,0.144337564706802,0.0,0.0,3.30192732810974,1.41861128807068,0.0,2.66418385505676,0.0,1.0,2.82842707633972,0.492799282073975,0.102062076330185,0.0833333358168602,0.0,0.262317299842834,5.14285707473755,0.20412415266037,0.102062076330185,0.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,3.06122446060181,-0.115917377173901,0.0,0.0,0.0223606806248426,0.099287636578083,2.66666674613953,1.0,0.0,0.0,173.517120361328,0.0,6.0,0.0,168.463088989258,0.0,0.569035589694977,1.0,-0.0974544435739517,178.251937866211,0.0,0.0330864191055298,120.336395263672,0.235702261328697,46.0,0.0,26.9302577972412,0.0,1.27614235877991,0.0,0.5,0.70710676908493,0.0,0.0,1.0,0.235702261328697,0.0,0.0,0.5,0.207906872034073,0.0,0.0,1.0,3.74988913536072,0.0477985441684723,36.0,0.680088698863983,0.0,1.52700138092041,0.00912870932370424,26.0,0.0,79.0500030517578,0.25,0.928863227367401,9.62890243530273,0.0,0.428999245166779,5.86180734634399,1.0,1.0,7.74410200119019,0.0,0.0386698320508003,3.18073916435242,0.0,2.62954902648926,9.35275650024414,0.0,0.0,0.0,1.78202176094055,76.75,8.07591533660889,0.0,0.0,1.0,0.0,0.471404522657394,0.0,3.32793498039246,0.0,1.0,0.0,0.0,0.0,0.150000005960464,0.0,0.161995515227318,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,2.56790113449097,-0.326708167791367,0.569035589694977,0.0,0.207752674818039,0.432383269071579,1.22222220897675,3.0,0.0,3.0,658.260437011719,0.0,21.0,0.0,830.572814941406,0.0,1.65688526630402,1.0,-0.347378015518188,897.658264160156,0.096225045621395,0.0576184168457985,981.677673339844,0.526099443435669,277.0,0.0,901.077575683594,0.0,3.12415623664856,3.0,0.5,5.51616716384888,1.5,0.5,0.0,7.33290529251099,2.44297575950623,0.75,3.07795667648315,1.86773252487183,0.0,0.367607325315475,0.0,9.27441596984863,2.75216841697693,145.0,0.9677494764328,0.90119993686676,5.8545241355896,3.69058609008789,86.0,1.61390435695648,974.049987792969,0.0,5.5693998336792,21.504846572876,0.0,3.85719609260559,10.0854215621948,0.0,3.0,25.4545764923096,0.0,2.66695809364319,6.54756593704224,1.92078721523285,6.824462890625,30.7119560241699,6.0,0.0,1.20468366146088,5.01814985275269,35.9099998474121,29.7232933044434,0.353553384542465,0.458294034004211,0.0,0.75,3.77942204475403,3.0,22.99338722229,0.0,1.0,3.57165241241455,2.55213809013367,1.28617906570435,1.13975882530212,0.0245071537792683,0.323306083679199,9.2421875,1.49578189849854,2.73115706443787,0.0
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,6.43787002563477,-0.178155511617661,1.61506271362305,10.0,0.0670614913105965,-0.0531510189175606,3.32179927825928,0.0,0.0,0.0,1113.48059082031,2.0,28.0,6.0,1281.28930664062,0.142857149243355,1.13807117938995,0.0,0.0924159958958626,1750.05871582031,0.0,-0.0247300174087286,1759.42346191406,0.319035589694977,613.0,2.0,1331.70654296875,0.0,2.99437594413757,0.0,0.444444447755814,4.12112474441528,0.0,0.111111111938953,0.0,5.2467827796936,2.41317749023438,5.26933193206787,2.7623987197876,0.945359408855438,6.0,0.0,0.0,10.4352989196777,1.10783922672272,264.0,0.787654519081116,0.0481125228106976,5.52816295623779,1.17347240447998,90.0,0.0714758932590485,919.039978027344,0.0,3.91345882415771,20.268913269043,0.0,2.800288438797,13.1209554672241,0.0,2.0,20.660737991333,0.0,1.78141415119171,8.65139675140381,1.17809188365936,7.43748807907104,27.9931087493896,0.0,0.0,0.634576857089996,6.52149343490601,70.5,31.100040435791,0.0,0.333140581846237,0.0,5.46963167190552,4.89777135848999,0.0,23.9931087493896,0.0,0.800000011920929,15.0080585479736,3.8245849609375,0.136082768440247,0.451184451580048,0.0,0.340085357427597,14.4099721908569,2.57619261741638,0.310875236988068,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.63265311717987,-0.0867317318916321,0.0,0.0,0.0,-0.0128095149993896,5.33333349227905,0.0,0.0,0.0,208.438781738281,1.0,3.0,0.0,198.32487487793,0.0,1.56066012382507,0.0,0.0154554387554526,230.946090698242,0.353553384542465,0.0,79.263427734375,0.0,28.0,0.0,0.0,0.0,1.06066012382507,0.0,0.333333343267441,0.353553384542465,0.0,2.44948983192444,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,4.90824842453003,0.20412415266037,24.0,0.607770144939423,0.0,2.11237239837646,0.0,24.0,0.0,259.010009765625,0.0,2.31649661064148,6.77446889877319,0.0,0.61237245798111,5.207106590271,0.0,4.0,5.66418409347534,0.0,0.0,2.56066012382507,0.0,2.91421365737915,7.99627590179443,3.0,0.0,0.0,1.06066012382507,9.22999954223633,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.11237239837646,0.20412415266037,0.168171614408493,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,1.33333337306976,-0.00190073996782303,0.0,0.0,0.0,0.000223240029299632,,0.0,0.0,0.0,124.397674560547,0.0,0.0,0.0,101.47240447998,0.0,0.577350258827209,0.0,0.0,83.0596542358398,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.5,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.20710682868958,0.0,9.0,0.994768679141998,0.0,1.35355341434479,0.0,12.0,0.0,109.0,0.0,1.20710682868958,4.0,0.0,0.0,3.5773503780365,0.0,2.0,3.0,1.0,0.0,1.73205077648163,0.0,1.73205077648163,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.353553384542465,0.0,0.00335499970242381,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,11.2276544570923,-0.174432784318924,3.88387799263,12.0,0.215764567255974,-0.0170141793787479,6.29250907897949,1.0,0.0,6.0,2160.64477539062,0.0,47.0,8.0,2580.85205078125,0.0,2.40474414825439,1.0,-0.133374333381653,3730.67065429688,0.0,0.106785535812378,3974.01171875,0.403665900230408,2476.0,0.0,3958.04418945312,0.0,4.3781533241272,2.0,0.5,7.96338081359863,0.0,0.5,1.0,11.2098627090454,4.16670608520508,11.4635934829712,4.53799104690552,2.08867263793945,4.0,0.0372678004205227,0.0,17.1495342254639,3.31490421295166,680.0,0.960716545581818,0.160255745053291,10.1655149459839,4.2758412361145,154.0,0.274382889270782,2730.06005859375,1.47084140777588,8.01928520202637,34.9599075317383,0.0,5.4524245262146,21.8361339569092,3.0,2.0,34.4087104797363,1.0,4.24827909469604,14.2737646102905,2.97621965408325,13.347635269165,49.9277038574219,2.0,0.0,1.92477440834045,9.89836502075195,82.6900024414062,50.8208618164062,0.0641500279307365,1.25209808349609,0.0,14.8815784454346,8.96189975738525,5.0,56.2303924560547,2.0,1.0,30.4315414428711,6.99062824249268,0.376823514699936,1.10829472541809,0.0,0.508023798465729,24.638671875,5.17554903030396,0.725091516971588,0.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,6.69421482086182,-0.191014602780342,0.16666667163372,0.0,0.0141421351581812,0.0798303931951523,4.44444465637207,1.0,0.0,0.0,375.6611328125,0.0,12.0,0.0,381.028472900391,0.0,0.402368932962418,1.0,-0.0298642683774233,415.246032714844,0.0,-0.0459855310618877,396.278686523438,0.117851130664349,176.0,0.0,290.23193359375,0.0,1.11785113811493,3.0,0.428571432828903,1.50592231750488,0.0,0.0,1.0,1.0648478269577,0.965489387512207,0.0,0.333333343267441,0.246069297194481,0.0,0.0,2.0,6.2656364440918,0.238944873213768,107.0,0.656183660030365,0.0,3.20918464660645,0.141161993145943,42.0,0.0,331.059997558594,0.577757060527802,1.70274019241333,14.4033708572388,0.0,0.982183933258057,8.69023418426514,2.0,1.0,12.2423791885376,0.0,0.467294007539749,5.25674867630005,0.165347322821617,3.69608855247498,14.017219543457,4.0,0.333333343267441,0.070295438170433,2.86651206016541,85.4899978637695,15.2938442230225,0.0,0.0198938716202974,1.41421353816986,1.10520946979523,1.85521471500397,0.0,13.1548585891724,0.0,0.75,1.31037068367004,0.724344193935394,0.0,0.115432038903236,0.0,0.307690382003784,11.0,0.333333343267441,0.0,0.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,5.671875,-0.176810875535011,0.770279943943024,6.0,0.0138888889923692,-0.0449164845049381,3.0,0.0,0.0,1.0,673.650634765625,2.0,17.0,3.0,735.050476074219,0.333333343267441,0.537457466125488,0.0,0.15249215066433,924.038940429688,0.0,-0.120921172201633,894.884338378906,0.0833333358168602,256.0,0.0,641.37451171875,0.0,1.42534029483795,1.0,0.5,2.22720551490784,0.0,0.458566069602966,0.0,2.5791871547699,3.90690088272095,1.65096366405487,2.62798619270325,0.492496848106384,3.0,0.0,0.0,8.04011154174805,0.624802708625793,151.0,0.758163273334503,0.0240562614053488,4.13282871246338,0.60365754365921,58.0,0.0366521999239922,573.02001953125,0.0,2.68213486671448,14.5489377975464,0.0,1.82799136638641,9.6817979812622,0.0,2.0,14.3283681869507,1.0,1.1742707490921,6.31239175796509,0.713634252548218,4.80440902709961,17.3283672332764,0.0,0.0,0.349420428276062,3.99413347244263,18.4599990844727,19.1028366088867,0.0,0.167217239737511,0.0,4.55655384063721,3.13182878494263,0.0,15.6604595184326,1.0,1.0,7.67819404602051,2.22964811325073,0.0680413842201233,0.235702261328697,0.0,0.309429407119751,11.0769233703613,1.31221628189087,0.144337564706802,0.0
+InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,4.77685928344727,0.000557304476387799,3.95706343650818,10.0,0.125559389591217,-0.016223045065999,1.91920030117035,0.0,1.0,0.0,1428.90856933594,0.0,37.0,9.0,1781.34252929688,0.0,1.327721118927,2.0,-0.0115081313997507,2711.5166015625,0.0,-0.00129100040066987,2907.99926757812,0.440702944993973,596.0,0.0,2313.82104492188,0.0,3.5546669960022,0.0,0.5,6.40637397766113,0.0,0.0,0.0,10.1799898147583,0.0,10.6712808609009,0.0,1.33495843410492,1.0,0.0,0.0,9.9598627090454,2.0941755771637,264.0,0.774623155593872,0.0865562632679939,6.06482315063477,2.83492112159729,110.0,0.171763509511948,619.030029296875,0.5,4.69783401489258,20.9089260101318,0.0,3.70234870910645,12.9827632904053,0.0,0.0,23.2731170654297,0.0,2.8791196346283,9.25401973724365,2.20071029663086,8.66962051391602,34.7710227966309,0.0,0.0,1.37704575061798,7.77773332595825,34.1399993896484,38.8269233703613,0.0,0.903378665447235,0.0,11.3588514328003,7.16763401031494,0.0,35.4911079406738,0.0,1.0,23.7199459075928,6.44055080413818,0.234708055853844,0.548986315727234,0.0,0.0570435300469398,12.7190084457397,4.93668413162231,0.556452393531799,0.0
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,6.02055168151855,-0.328907459974289,5.16561126708984,11.0,0.155708998441696,0.0975417047739029,2.33333325386047,0.0,0.0,0.0,1693.7197265625,4.0,47.0,4.0,2133.458984375,1.51622176170349,1.70031785964966,1.0,-0.480904787778854,3328.45458984375,0.0,0.585340082645416,3513.75122070312,0.577658295631409,1132.0,0.0,3183.3310546875,0.0,4.83660221099854,0.0,0.444444447755814,9.52715587615967,0.0,0.0,1.0,14.2630453109741,0.944173991680145,21.3672943115234,2.4911732673645,1.65968954563141,8.0,0.0793816149234772,0.0,12.6072568893433,2.53753423690796,391.0,0.766259670257568,0.166238144040108,7.4696249961853,3.10514354705811,142.0,0.245645403862,1048.06005859375,0.25,5.75286388397217,28.6468143463135,1.39629077911377,4.50429058074951,16.4219207763672,1.0,1.0,31.3209190368652,1.0,3.43170738220215,11.6858720779419,2.33435201644897,10.9136419296265,48.7558479309082,1.0,0.0,1.52248334884644,10.2500095367432,74.2200012207031,54.306022644043,0.196418553590775,1.02271699905396,0.0,3.63587737083435,9.78564262390137,2.0,56.4026641845703,2.0,0.800000011920929,18.3096237182617,7.89913558959961,0.522165536880493,0.692337870597839,0.0,0.74701189994812,16.1938781738281,6.41362047195435,1.01781952381134,0.0
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,4.79289960861206,-0.0555891506373882,0.603553414344788,0.0,0.0,0.039472121745348,2.84444451332092,2.0,0.0,1.0,452.192657470703,0.0,15.0,0.0,488.458953857422,0.0,0.40824830532074,2.0,-0.023014223203063,577.057800292969,0.0,-0.0435129255056381,623.486877441406,0.0,158.0,0.0,248.72021484375,0.0,0.98559856414795,5.0,0.428571432828903,1.15226519107819,0.333333343267441,0.0,0.0,0.986532926559448,0.0,0.0,0.0,0.364492356777191,0.0,0.0,2.0,6.14088487625122,0.378715604543686,112.0,0.696138501167297,0.0,3.53005933761597,0.299803733825684,48.0,0.0,331.059997558594,0.142857149243355,2.42417883872986,13.9888906478882,0.0,1.67962336540222,8.10444831848145,0.0,0.0,13.4916486740112,0.0,1.0535089969635,5.36370325088501,0.648854851722717,4.05680131912231,15.4364137649536,4.0,0.200000002980232,0.419041931629181,3.36260867118835,65.3399963378906,17.6854667663574,0.0,0.114640727639198,2.0,5.23410606384277,2.27177762985229,0.0,10.3807144165039,0.0,0.75,0.0,1.5618349313736,0.0,0.200000002980232,0.0,0.125104576349258,9.09090900421143,1.20710682868958,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,8.16326522827148,-0.420172512531281,1.04676640033722,5.0,0.0481125228106976,0.238688826560974,6.47933864593506,0.0,0.0,0.0,813.869079589844,2.0,19.0,5.0,889.7373046875,0.25,1.14982986450195,0.0,-0.103510238230228,1095.99645996094,0.0,0.146987944841385,1047.97192382812,0.0833333358168602,564.0,0.0,919.112365722656,0.0,1.52015936374664,2.0,0.5,1.80274939537048,0.0,0.0,2.0,2.38158059120178,0.0,1.94416129589081,0.0,0.596261382102966,1.0,0.0,0.0,9.0892391204834,0.661472856998444,213.0,0.777906477451324,0.0320750139653683,4.94866752624512,0.678584933280945,76.0,0.0185185186564922,689.059997558594,0.125,3.33992052078247,20.8178520202637,1.15470051765442,2.11344957351685,12.6733617782593,2.0,0.0,19.3249225616455,0.0,1.32482039928436,8.09222412109375,0.859748303890228,7.10056400299072,25.4269866943359,2.0,0.0,0.396211087703705,4.54611206054688,106.620002746582,21.3249225616455,0.0,0.196899726986885,0.0,8.56995296478271,3.31613230705261,1.0,21.0993919372559,0.0,1.0,9.42196369171143,2.74084258079529,0.102062076330185,0.331849694252014,0.0,0.51091593503952,15.0588235855103,1.70748269557953,0.0589255653321743,0.0
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,6.43787002563477,-0.0574504658579826,1.36995851993561,12.0,0.0509984381496906,-0.0544153526425362,3.99583768844604,0.0,1.0,0.0,1047.96740722656,1.0,25.0,7.0,1191.30029296875,0.0,1.39516818523407,2.0,0.0108154136687517,1572.40515136719,0.0,-0.0737953186035156,1460.42578125,0.284517794847488,667.0,0.0,1075.4404296875,0.0,2.78576731681824,0.0,0.454545468091965,3.45401000976562,0.0,0.0,0.0,4.3356409072876,0.0,3.08133912086487,0.0,0.91360330581665,5.0,0.0,0.0,10.4811973571777,1.06673061847687,316.0,0.965000927448273,0.0518340393900871,5.69029808044434,1.11805987358093,90.0,0.0881382301449776,370.059997558594,0.5,4.27145290374756,36.1089019775391,0.333333343267441,2.69974112510681,13.1209554672241,0.0,0.0,24.8407764434814,0.0,1.76791286468506,8.55855083465576,1.06872153282166,7.91611242294312,36.9063415527344,0.0,0.0,0.533206284046173,6.07945203781128,43.3699989318848,38.7280426025391,0.0,0.22688926756382,0.0,6.39426708221436,4.59700202941895,0.0,34.7267036437988,0.0,0.833333313465118,13.0106897354126,3.56158638000488,0.151374712586403,0.591416001319885,0.0,0.232480511069298,14.4099721908569,2.30855226516724,0.291233360767365,2.0
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,6.69421482086182,-0.112798593938351,0.268728733062744,0.0,0.0158113874495029,0.0917155593633652,5.28925609588623,1.0,0.0,3.0,410.783996582031,0.0,11.0,0.0,410.78466796875,0.0,0.5,1.0,-0.0830141082406044,433.722747802734,0.0,0.0257975794374943,392.755645751953,0.16666667163372,182.0,0.0,295.199462890625,0.0,1.08925569057465,4.0,0.428571432828903,1.17258894443512,0.0,0.0,1.0,0.71129447221756,1.80720400810242,0.0,0.16666667163372,0.203561648726463,0.0,0.0,1.0,6.57831621170044,0.164600849151611,111.0,0.871007680892944,0.0,3.60312223434448,0.10823579877615,42.0,0.0,419.049987792969,0.25,2.23550534248352,13.6289024353027,0.0,1.31651949882507,8.69023418426514,1.0,1.0,11.744101524353,0.0,0.696967363357544,5.21874380111694,0.321456432342529,3.90812683105469,13.5189418792725,2.0,0.0,0.179264962673187,2.64565467834473,76.75,13.4082860946655,0.0,0.0733632668852806,1.0,3.96540641784668,1.66538822650909,0.0,11.4906749725342,0.0,0.75,1.20855021476746,0.709772825241089,0.0,0.120710678398609,0.0,0.157817542552948,11.0,0.45412415266037,0.0,0.0
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,4.296875,-0.102290071547031,0.40129292011261,0.0,0.0,0.0143602387979627,2.77777767181396,0.0,0.0,6.0,660.860717773438,0.0,15.0,0.0,736.605102539062,0.0,1.11535501480103,1.0,0.00916536804288626,968.069641113281,0.125,-0.0866198390722275,841.606750488281,0.0,193.0,1.0,548.79931640625,0.0,1.79064047336578,7.0,0.5,3.11923670768738,0.0,0.0,1.0,3.09226155281067,0.0,0.0,0.0,1.35362613201141,0.0,0.0,0.0,7.38255977630615,1.95459342002869,108.0,0.582192480564117,0.0883883461356163,4.60374641418457,1.57940626144409,56.0,0.125,709.030029296875,0.5,3.83529949188232,13.9089260101318,0.0,2.87345194816589,9.02709770202637,1.0,0.0,12.8303689956665,1.0,2.07564449310303,5.68426895141602,1.36618435382843,5.01218461990356,17.6048374176025,1.0,0.0,0.54738312959671,3.50547456741333,63.3199996948242,16.1627388000488,0.0,0.210281640291214,0.0,9.98957538604736,2.86981725692749,0.0,15.4911079406738,0.0,1.0,2.33747792243958,1.97514450550079,0.0883883461356163,0.771656513214111,0.125,0.222288012504578,10.0833330154419,0.817513883113861,0.125,0.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,3.1640625,-0.141916289925575,0.811929047107697,5.0,0.0240562614053488,0.0529459789395332,1.60000002384186,0.0,0.0,2.0,552.516235351562,1.0,14.0,4.0,629.067138671875,0.0,0.622008442878723,1.0,-0.0294161457568407,830.081115722656,0.0,-0.00431009288877249,700.335083007812,0.0833333358168602,144.0,0.0,352.019012451172,0.0,1.29197371006012,2.0,0.5,1.95425176620483,0.0,0.0,1.0,2.71106457710266,0.0,1.65096366405487,0.0,0.441986858844757,2.0,0.0,0.0,6.04011106491089,0.569400668144226,108.0,0.860635697841644,0.0532932952046394,3.64682960510254,0.627074122428894,56.0,0.0708615332841873,290.019989013672,0.0,2.58179330825806,12.5489377975464,0.5,1.79486393928528,7.68179845809937,0.0,0.0,12.9962759017944,1.0,1.22033607959747,5.36017322540283,0.839010834693909,4.72284078598022,18.1028366088867,0.0,0.0,0.366250514984131,3.80187177658081,26.2999992370605,15.6604595184326,0.0,0.177149802446365,0.0,6.63197565078735,3.1080687046051,0.0,8.99627590179443,0.0,1.0,8.44211196899414,2.60960268974304,0.151374712586403,0.219913199543953,0.0,0.244870468974113,7.63888883590698,1.43704426288605,0.282117545604706,0.0
+InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,6.07438039779663,-0.0749018043279648,1.4064017534256,10.0,0.0277777779847383,0.0134195536375046,3.76923084259033,0.0,0.0,0.0,945.531494140625,0.0,20.0,9.0,1061.57495117188,0.0,0.945705771446228,0.0,-0.00085377017967403,1370.71142578125,0.0,-0.00292302411980927,1261.087890625,0.0833333358168602,483.0,0.0,980.95751953125,0.0,1.58503758907318,0.0,0.5,2.47384715080261,0.0,0.0,1.0,2.98875188827515,1.38443660736084,2.00414514541626,1.19389832019806,0.55823427438736,3.0,0.0,1.0,9.09057998657227,0.715137958526611,255.0,0.419764131307602,0.0598527938127518,5.15287113189697,0.718232333660126,78.0,0.0423489958047867,660.02001953125,0.0,3.57191634178162,17.1344566345215,0.0,2.26532983779907,11.3804693222046,1.0,1.0,17.6644630432129,1.0,1.54585325717926,7.75402021408081,1.00666975975037,6.80844497680664,23.3841133117676,1.0,0.0,0.461227238178253,5.01264619827271,32.5900001525879,20.6644630432129,0.0,0.287189811468124,0.0,12.7816572189331,4.16757678985596,0.0,17.8303699493408,0.0,1.0,12.6058540344238,3.26419067382812,0.185395404696465,0.341202259063721,0.0,0.131079733371735,12.4567470550537,1.82764005661011,0.165963649749756,0.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,6.07438039779663,-0.367327481508255,0.875172734260559,0.0,0.0,0.345910608768463,4.81663513183594,0.0,0.0,0.0,965.335815429688,0.0,20.0,0.0,1074.71862792969,0.0,1.90403020381927,0.0,-0.34142929315567,1408.24291992188,0.25,0.174907580018044,1277.3681640625,0.0,456.0,0.0,1132.23889160156,4.0,2.39749026298523,1.0,0.444444447755814,3.52449893951416,0.0,0.595275402069092,1.0,3.75694727897644,1.76032793521881,1.5,2.13413596153259,0.906518399715424,0.0,0.0,1.0,10.3901281356812,1.14153695106506,214.0,0.893857419490814,0.020833333954215,5.5685772895813,1.02706205844879,76.0,0.0433563962578773,849.070007324219,0.0,4.39143514633179,25.8726825714111,0.0,2.19350671768188,12.1817979812622,0.0,3.0,19.7797756195068,0.0,1.47768831253052,7.46465682983398,0.838843941688538,7.05489540100098,30.235387802124,4.0,4.0612621307373,0.592630088329315,4.63336229324341,84.2699966430664,26.4238719940186,0.0,0.202830567955971,0.0,0.142857149243355,3.63458013534546,2.0,28.9024486541748,0.0,0.800000011920929,1.63976919651031,2.39183592796326,0.0680413842201233,1.04173386096954,0.125,0.453916877508163,14.0625,1.90850913524628,0.164266422390938,1.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,5.55765581130981,-0.098772220313549,1.43055689334869,5.0,0.0339391753077507,0.037061370909214,3.02972650527954,0.0,1.0,1.0,1015.02001953125,0.0,21.0,4.0,1167.0078125,0.0,1.03745746612549,2.0,-0.0191033855080605,1560.53942871094,0.0,0.00737108942121267,1306.734375,0.25,472.0,1.0,1036.8095703125,2.0,2.42793583869934,1.0,0.5,3.05008983612061,0.0,0.0,0.0,3.25661945343018,0.0,2.18224716186523,0.0,0.784009456634521,2.0,0.079056940972805,0.0,8.89976978302002,0.959335803985596,252.0,0.906911849975586,0.106834717094898,5.25416564941406,0.891325294971466,80.0,0.114541046321392,601.070007324219,0.5,3.84432291984558,25.1166439056396,0.0,2.77505731582642,11.5436058044434,0.0,0.0,22.4712314605713,0.0,1.85767018795013,7.70270872116089,1.09794175624847,6.76628255844116,31.5262813568115,1.0,0.5,0.638539612293243,5.58511114120483,125.0,27.4687175750732,0.117851130664349,0.343377232551575,0.288675129413605,4.25141477584839,4.19562721252441,2.0,22.6650505065918,0.0,1.0,9.28654956817627,2.9540581703186,0.234708055853844,0.396617084741592,0.0,0.174915611743927,12.4567470550537,2.15935635566711,0.323895931243896,0.0
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,8.18685150146484,-0.230479955673218,0.736781120300293,0.0,0.0,0.141419127583504,10.2857141494751,0.0,3.0,1.0,314.39013671875,3.0,14.0,0.0,331.524932861328,0.908560276031494,1.42886900901794,6.0,0.00772737246006727,379.246215820312,0.0,-0.194886401295662,346.561798095703,0.0,424.0,0.0,320.957824707031,0.0,1.21957874298096,2.0,0.5,1.33776438236237,0.56462162733078,0.0,0.0,1.70570075511932,0.0,0.0,0.0,0.209531024098396,0.0,0.0,0.0,7.00743913650513,0.198431700468063,172.0,0.647103667259216,0.0,3.27271676063538,0.153724387288094,62.0,0.0,151.119995117188,2.65669870376587,1.98977029323578,23.0501861572266,4.69194936752319,0.966812252998352,11.8449354171753,0.0,0.0,19.9774703979492,0.0,0.51867014169693,6.9135913848877,0.255696803331375,6.43796873092651,25.7971458435059,2.0,0.0,0.0892033651471138,3.10926818847656,130.110000610352,18.8704147338867,0.0,0.0338578522205353,0.0,0.5,2.18477773666382,1.0,20.9774398803711,0.0,1.0,2.0,1.71696293354034,0.0,0.209138229489326,0.0,0.397429376840591,15.0,0.925776898860931,0.0,0.0
+InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,18.2975158691406,-0.462437689304352,6.58596801757812,24.0,0.37337201833725,0.104948818683624,11.5200004577637,2.0,0.0,1.0,4438.853515625,0.0,85.0,16.0,5192.74267578125,0.0,6.21711492538452,6.0,-0.0123328743502498,7390.044921875,0.866025388240814,0.0143486065790057,7795.8310546875,1.63237142562866,11608.0,0.0,7518.0634765625,0.0,10.0041255950928,4.0,0.5,13.6474103927612,0.100000001490116,0.0714285746216774,2.0,17.6677513122559,6.44281196594238,9.47722816467285,2.87610626220703,3.99150061607361,8.0,0.0,0.0,29.2396697998047,4.81934833526611,1827.0,0.78441995382309,0.143186122179031,18.4021816253662,5.37068271636963,272.0,0.182125136256218,6099.14013671875,3.39011836051941,14.3043632507324,77.0734558105469,0.0,10.0005569458008,36.9761161804199,3.0,2.0,84.0140609741211,0.0,6.83288860321045,24.0613613128662,4.77353096008301,23.9040203094482,102.307243347168,6.0,0.0,2.81403040885925,17.9319324493408,194.729995727539,102.32585144043,0.0,1.98990857601166,0.0,0.0,14.3518753051758,1.0,99.3236923217773,4.0,1.0,47.9925193786621,11.8503341674805,0.416666656732559,2.26886677742004,0.0969458445906639,0.773475348949432,42.1487617492676,7.91806697845459,0.483413755893707,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.20000004768372,-0.0204532295465469,0.0,0.0,0.0,-0.0550944581627846,3.0,0.0,0.0,1.0,433.149627685547,0.0,4.0,0.0,403.634490966797,0.0,0.288675129413605,0.0,-0.00328892027027905,368.651885986328,0.0,0.0205029882490635,222.678283691406,0.0,31.0,0.0,43.3590660095215,0.0,0.577350258827209,2.0,0.5,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.75631833076477,0.0,0.0,0.0,7.05337905883789,1.26254642009735,29.0,0.64533132314682,0.0,4.14090394973755,0.0,20.0,0.0,70.0299987792969,0.0,3.15693640708923,100.228935241699,0.0,3.37808275222778,4.99156379699707,0.0,0.0,18.2570877075195,0.0,0.642857134342194,2.80806040763855,0.0,1.92166829109192,23.9097633361816,2.0,0.0,0.0,1.39384686946869,0.0,73.4994583129883,0.0,0.0,0.0,0.5,0.288675129413605,1.0,19.6369514465332,0.0,1.0,2.0,0.0,0.0,0.566946685314178,0.0,0.116667233407497,6.0,0.0,0.0,1.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,4.0,-0.0815860629081726,0.353553384542465,0.0,0.0,0.107379138469696,2.28571438789368,2.0,0.0,1.0,367.281616210938,0.0,11.0,0.0,400.615081787109,0.0,0.40824830532074,2.0,-0.100789979100227,482.839569091797,0.0,0.0290541704744101,379.424194335938,0.0,121.0,0.0,185.4072265625,0.0,0.932625710964203,4.0,0.5,1.22850155830383,0.5,0.0,0.0,1.35230541229248,0.0,0.0,0.0,0.312513738870621,0.0,0.0,2.0,5.43377828598022,0.360740959644318,90.0,0.51672500371933,0.0500000007450581,3.03005933761597,0.32061642408371,44.0,0.0447213612496853,234.059997558594,0.16666667163372,2.11838674545288,12.9888906478882,0.0,1.38988673686981,7.39734125137329,0.0,0.0,12.4916486740112,0.0,0.898887276649475,4.86370325088501,0.543834984302521,3.71515321731567,14.4640312194824,2.0,0.25,0.159938678145409,3.04611206054688,65.3399963378906,13.7130851745605,0.0,0.0480618439614773,2.30940103530884,3.53277564048767,2.14388990402222,0.0,9.46347427368164,0.0,1.0,0.0,1.59341299533844,0.0833333358168602,0.200000002980232,0.0,0.127787634730339,8.10000038146973,0.745812296867371,0.117851130664349,0.0
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,4.83555555343628,-0.0878835543990135,2.42318892478943,10.0,0.123337551951408,0.021934911608696,1.98347103595734,0.0,0.0,0.0,1189.06872558594,0.0,35.0,6.0,1456.04833984375,0.0,1.35069239139557,2.0,-0.104478187859058,2170.16137695312,0.0,-0.156254231929779,2336.44018554688,0.533291578292847,512.0,0.0,1853.97216796875,0.0,3.76783084869385,0.0,0.428571432828903,7.07157707214355,0.0,0.0,2.0,11.0662279129028,0.0,14.3172817230225,0.0,1.15068924427032,6.0,0.0,0.0,9.17502498626709,1.68299055099487,224.0,0.794486939907074,0.0637375190854073,5.34349584579468,2.10549235343933,100.0,0.116054050624371,478.040008544922,1.25397157669067,4.05764627456665,21.0978755950928,0.0,3.02830338478088,12.861442565918,2.0,0.0,21.3283672332764,0.0,2.20604062080383,8.6090612411499,1.50037264823914,8.01701831817627,32.6567344665527,0.0,0.0,0.82978481054306,7.26169109344482,74.5999984741211,39.6492881774902,0.0,0.478003054857254,0.0,4.81319952011108,6.58201360702515,0.0,38.8624114990234,0.0,0.75,16.0331611633301,5.23861265182495,0.17311979830265,0.500499069690704,0.0,0.366812855005264,13.0050001144409,3.45582246780396,0.462436646223068,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,2.0,-0.0280794370919466,0.0,0.0,0.0,-0.00705485558137298,0.0,0.0,0.0,0.0,36.8776245117188,0.0,0.0,0.0,25.1212348937988,0.0,0.0,0.0,0.0,10.5563592910767,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.66242146492004,0.0,6.0,0.554946601390839,0.0,0.626466155052185,0.0,6.0,0.0,19.0100002288818,0.0,0.154303357005119,4.50204420089722,0.0,0.0,2.70710682868958,0.0,0.0,2.58178520202637,2.0,0.0,1.41421353816986,0.0,0.70710676908493,1.58178508281708,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,3.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,2.51999998092651,-0.108138963580132,0.0833333358168602,0.0,0.0263523142784834,0.0549030713737011,1.25,1.0,0.0,2.0,352.418762207031,0.0,7.0,0.0,379.096984863281,0.0,0.402368932962418,1.0,-0.0361551567912102,461.468231201172,0.0,-0.00230040540918708,261.143829345703,0.117851130664349,61.0,0.0,96.5602569580078,0.0,1.06903564929962,3.0,0.5,1.40829122066498,0.0,0.0,1.0,0.735702276229858,1.51967132091522,0.0,0.333333343267441,0.35947185754776,0.0,0.079056940972805,0.0,4.76123905181885,0.430451571941376,51.0,0.919003367424011,0.0779184103012085,2.76395916938782,0.176353126764297,36.0,0.0509087592363358,233.020004272461,0.0,1.87326037883759,9.13445663452148,0.0,1.33039021492004,5.98312759399414,0.0,0.0,8.83064746856689,3.0,0.862038493156433,3.84253525733948,0.266030073165894,3.07651543617249,11.3841133117676,1.0,0.0,0.0831836238503456,2.56349611282349,20.3099994659424,7.99627590179443,0.117851130664349,0.0131761571392417,0.0,3.30192732810974,1.82872819900513,0.0,3.33209204673767,1.0,1.0,2.37841415405273,0.664557635784149,0.201184466481209,0.155836820602417,0.0,0.183382913470268,6.125,0.25,0.16666667163372,0.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.55999994277954,-0.0670983344316483,0.679283082485199,6.0,0.0510310381650925,0.0322421565651894,1.24099719524384,0.0,0.0,0.0,866.390319824219,0.0,11.0,4.0,995.009033203125,0.0,0.622008442878723,0.0,-0.00359984207898378,1327.99682617188,0.0,-0.000906560278963298,900.668579101562,0.0833333358168602,108.0,0.0,452.048797607422,1.0,1.23289024829865,0.0,0.400000005960464,2.06390786170959,0.0,0.0,0.0,2.40370297431946,0.0,1.88988161087036,0.0,1.08230459690094,2.0,0.0883883461356163,0.0,6.95313692092896,1.64560723304749,87.0,0.888860642910004,0.248425260186195,4.46010112762451,1.70644152164459,52.0,0.27322855591774,234.029998779297,0.0,4.12341165542603,22.6154937744141,0.0,2.80100440979004,6.97469139099121,0.0,0.0,16.3417263031006,0.0,2.28867197036743,4.86017322540283,1.49891066551208,4.38119268417358,29.0266227722168,0.0,0.0,0.654291927814484,3.47673320770264,79.9300003051758,18.011510848999,0.096225045621395,0.352175980806351,0.0,3.96540641784668,3.03493571281433,1.0,11.1755409240723,0.0,0.666666686534882,5.24148273468018,2.23297476768494,0.315641134977341,0.723287105560303,0.0,0.0788777470588684,6.69421482086182,1.11094164848328,0.398271471261978,0.0
+InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,10.6875,-0.591778993606567,1.0,0.0,0.0,0.283053666353226,7.55555534362793,0.0,0.0,3.0,1034.09533691406,3.0,27.0,0.0,1085.41638183594,1.5,1.5391491651535,1.0,0.154575809836388,1299.50927734375,0.176776692271233,-1.01828718185425,1399.67517089844,0.0,826.0,0.0,1496.80285644531,0.0,2.70314264297485,6.0,0.5,4.35466432571411,0.0,0.0,0.0,5.61238050460815,0.0,0.75,0.0,1.27636277675629,0.0,0.0,0.0,15.0822010040283,1.742511510849,237.0,0.827492594718933,0.0,9.06329250335693,1.5740704536438,86.0,0.0,776.109985351562,0.0,5.78922080993652,75.0248107910156,1.5,4.35024881362915,15.5960121154785,0.0,0.0,41.4477081298828,0.0,2.80833506584167,9.47753524780273,1.24844062328339,7.47059869766235,47.0863075256348,6.0,0.0,0.582466661930084,5.80852508544922,54.5699996948242,68.7642059326172,0.0,0.507346272468567,0.0,3.1143274307251,4.07282114028931,3.0,98.7882614135742,0.0,1.0,6.15591335296631,2.79787707328796,0.0,0.5362189412117,0.0186432246118784,0.877433478832245,20.0,1.20710682868958,0.0,6.0
+InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,25.1036739349365,-0.474552631378174,1.92675793170929,0.0,0.0,0.0470855385065079,23.5102043151855,0.0,0.0,19.0,1573.60046386719,3.0,35.0,0.0,1601.96435546875,0.908560276031494,1.07014954090118,3.0,0.157544001936913,1722.99694824219,0.0,-0.254329353570938,1733.95104980469,0.0,4270.0,0.0,1771.13940429688,0.0,1.59381365776062,20.0,0.5,1.94752335548401,0.0,0.155218034982681,3.0,2.35234761238098,6.56653165817261,1.60789358615875,1.19216275215149,0.39750462770462,0.0,0.0,0.0,21.6689758300781,0.44918504357338,940.0,0.957238674163818,0.0,13.5362749099731,0.460019141435623,134.0,0.0,5668.06005859375,0.409913837909698,8.970534324646,37.6468124389648,2.3459746837616,5.61190223693848,24.5728569030762,0.0,3.0,34.988826751709,3.0,3.49576735496521,16.0276050567627,2.15243649482727,12.180609703064,40.6443252563477,5.0,0.0,1.26703691482544,8.27256107330322,78.9000015258789,40.2019500732422,0.0,0.712800562381744,0.0,0.0,5.68509960174561,1.0,41.423755645752,0.0,1.0,14.6694717407227,4.08136224746704,0.0,0.294627815485001,0.0,0.829734861850739,33.0,2.70396375656128,0.0,0.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,5.36507940292358,-0.0120241148397326,1.06531405448914,10.0,0.0,-0.00719576934352517,3.5,0.0,0.0,1.0,912.585571289062,0.0,18.0,8.0,1017.81768798828,0.0,0.98559856414795,0.0,0.00160848628729582,1303.4326171875,0.0,0.0099826417863369,1125.32653808594,0.0,404.0,2.0,773.603576660156,0.0,1.62954914569855,1.0,0.5,1.96420383453369,0.0,0.0,0.0,2.76322031021118,0.0,1.53261888027191,0.0,0.612238883972168,4.0,0.0,0.0,8.48060989379883,0.662076830863953,240.0,0.712593555450439,0.0555555559694767,4.92719125747681,0.765955209732056,74.0,0.0713587254285812,690.02001953125,0.0,3.65994000434875,15.7199764251709,0.0,2.36768674850464,10.6733617782593,0.0,0.0,16.3323707580566,0.0,1.50667929649353,7.23718357086182,1.10662662982941,6.48749780654907,21.6647415161133,0.0,0.0,0.493450403213501,4.93752384185791,52.0400009155273,18.6647415161133,0.0,0.27498596906662,0.0,11.8767204284668,3.60103964805603,0.0,12.3323707580566,0.0,1.0,14.3116302490234,3.21497464179993,0.16666667163372,0.428152352571487,0.0,0.0341497547924519,11.484375,1.65425360202789,0.284517794847488,0.0
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,5.76000022888184,-0.0523344874382019,0.0,1.0,0.0,-0.013336262665689,5.53086423873901,1.0,0.0,1.0,375.952972412109,0.0,9.0,0.0,375.259613037109,0.0,0.61237245798111,1.0,0.0171087086200714,399.824768066406,0.0,-0.0517173931002617,337.65576171875,0.0,134.0,0.0,283.071472167969,0.0,0.702015101909637,2.0,0.5,1.05889523029327,0.0,0.16666667163372,0.0,1.03240871429443,2.2941734790802,0.0,0.894427180290222,0.237944543361664,0.0,0.0,1.0,6.02590990066528,0.299103409051895,81.0,0.585128366947174,0.0,3.07532382011414,0.196648836135864,38.0,0.0,351.040008544922,0.200000002980232,2.09094405174255,12.2689142227173,0.0,0.930291533470154,7.98312759399414,1.0,1.0,10.5779161453247,1.0,0.595223367214203,4.70190715789795,0.232384234666824,3.69249796867371,11.8823909759521,3.0,0.0,0.0762748569250107,2.0790114402771,52.9000015258789,10.8823909759521,0.0,0.0,1.0,1.65096366405487,1.56355690956116,1.0,10.8821125030518,1.0,1.0,1.31037068367004,0.891010880470276,0.0,0.28257417678833,0.0,0.149139165878296,10.0,0.235702261328697,0.0,0.0
+InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,5.49728393554688,-0.0690822303295135,4.24999094009399,1.0,1.37572276592255,-0.0144480392336845,2.26420140266418,0.0,0.0,8.0,2203.70703125,0.0,53.0,0.0,2778.27416992188,0.0,3.19566488265991,1.0,-0.082124724984169,4504.02587890625,0.396689891815186,0.0417371690273285,4898.6611328125,1.86344802379608,1160.0,0.0,3811.51879882812,0.0,8.50955963134766,8.0,0.5,13.2270736694336,0.0,0.598408460617065,2.0,18.9637851715088,6.54774618148804,5.68821859359741,4.32477903366089,6.81848001480103,0.0,0.0721687823534012,0.0,15.3462810516357,10.7337303161621,408.0,0.760651648044586,0.401619553565979,9.81630516052246,14.9092149734497,144.0,0.942852556705475,2929.03002929688,0.407162636518478,9.88401985168457,26.3234062194824,0.0,9.14449596405029,17.3280620574951,2.0,3.0,27.9962768554688,1.0,7.37056446075439,11.2271289825439,5.9267578125,11.6210718154907,46.9925537109375,3.0,0.0,4.55968570709229,10.7686910629272,57.5299987792969,55.988826751709,0.0721687823534012,3.38091492652893,0.0,9.88078212738037,8.68899250030518,4.0,44.7670211791992,1.0,1.0,19.1567497253418,7.21958541870117,0.453541606664658,2.53617095947266,0.298970133066177,0.252665162086487,17.4156379699707,5.57715749740601,1.1479287147522,0.0
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,8.0222225189209,-0.270260214805603,1.88826680183411,4.0,0.104443646967411,0.112469278275967,5.28979587554932,0.0,0.0,1.0,1548.83410644531,0.0,29.0,3.0,1760.39465332031,0.0,1.69999074935913,1.0,-0.148052766919136,2330.14379882812,0.0,0.0131403030827641,2270.53857421875,0.232307806611061,996.0,0.0,1917.17565917969,2.0,2.97171974182129,2.0,0.454545468091965,4.24176168441772,0.0,0.333333343267441,2.0,5.58577871322632,2.35995244979858,6.06963872909546,3.82938742637634,1.56612730026245,3.0,0.0,1.0,13.4622783660889,2.05324554443359,372.0,0.794741094112396,0.0535190440714359,8.07812786102295,2.3294997215271,104.0,0.141539007425308,1180.06994628906,0.5,6.46521902084351,37.469409942627,0.0,4.48858690261841,15.4054126739502,1.0,2.0,28.9526023864746,2.0,3.10524916648865,9.95239734649658,2.03520154953003,9.27861309051514,43.2802772521973,4.0,1.19055080413818,1.23654365539551,6.80193853378296,99.0199966430664,43.0176963806152,0.0,0.73370498418808,0.0,2.64142823219299,5.34840679168701,2.0,42.5695838928223,0.0,0.833333313465118,10.0409135818481,4.09283113479614,0.136082768440247,0.885725677013397,0.0,0.461895674467087,17.3553714752197,2.72409915924072,0.348461717367172,1.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,5.77777767181396,2.0498780941125e-05,0.870790839195251,12.0,0.0,-0.0190107207745314,3.59183669090271,0.0,0.0,0.0,777.114624023438,0.0,15.0,10.0,848.119384765625,0.0,0.40824830532074,0.0,-0.00110895384568721,1019.50439453125,0.0,0.00349704502150416,855.850769042969,0.0,343.0,0.0,586.114501953125,2.0,0.866025388240814,0.0,0.444444447755814,1.18728744983673,0.0,0.0,0.0,1.33742988109589,0.0,0.333333343267441,0.0,0.27578341960907,2.0,0.0,0.0,7.77350282669067,0.304558366537094,212.0,0.343169569969177,0.0641500279307365,4.57136726379395,0.280080646276474,66.0,0.0320750139653683,547.02001953125,0.0,2.98205089569092,14.7199764251709,0.0,1.89875328540802,9.63998222351074,0.0,0.0,15.6923589706421,0.0,1.18730998039246,6.94948959350586,0.758903026580811,5.58542203903198,18.9971122741699,0.0,1.0,0.264043152332306,4.43265295028687,24.0599994659424,16.3294811248779,0.0,0.143186122179031,0.0,12.7378730773926,3.42303419113159,0.0,10.9971113204956,0.0,0.800000011920929,7.16293048858643,2.70790815353394,0.20412415266037,0.16666667163372,0.0,0.0307658463716507,10.5155553817749,1.28445708751678,0.144337564706802,0.0
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,4.34911251068115,-0.0383247584104538,2.42337965965271,10.0,0.103744678199291,-0.00582101196050644,1.76454293727875,0.0,0.0,0.0,1193.11608886719,0.0,27.0,7.0,1444.09790039062,0.0,0.969088971614838,0.0,0.00149461149703711,2139.73315429688,0.0,-0.0138339251279831,2088.39868164062,0.277777791023254,385.0,1.0,1584.32751464844,0.0,2.62204074859619,1.0,0.428571432828903,4.89045429229736,0.0,0.0,0.0,7.40815782546997,2.02218580245972,5.29611921310425,1.29320466518402,1.10366296768188,1.0,0.0279508493840694,0.0,9.27312278747559,1.78581929206848,190.0,0.778225958347321,0.136147990822792,5.57460737228394,2.25187015533447,88.0,0.220315843820572,784.02001953125,0.0,4.03799438476562,16.7199764251709,0.0,3.11265015602112,11.1209554672241,0.0,1.0,18.6647415161133,0.0,2.41198134422302,7.80886173248291,1.72691679000854,6.93020248413086,27.1632976531982,2.0,0.0,0.989876449108124,6.21336984634399,,27.9971122741699,0.0641500279307365,0.592015862464905,0.0,8.96037006378174,5.64660453796387,0.0,23.6647415161133,0.0,0.75,16.0852966308594,4.87830018997192,0.378179311752319,0.448718994855881,0.0,0.0798927396535873,11.1111106872559,3.37217712402344,0.731359124183655,0.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.44000005722046,-0.0895852074027061,0.0,0.0,0.0,0.00557419145479798,0.639999985694885,0.0,0.0,2.0,150.798736572266,1.0,0.0,0.0,150.494125366211,0.0,0.0,0.0,0.0,150.034713745117,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,3.23667550086975,0.0,20.0,0.294995725154877,0.0,2.0773503780365,0.0,20.0,0.0,149.009994506836,0.0,1.31947922706604,5.77446889877319,0.0,0.82735025882721,3.5355339050293,0.0,0.0,5.66418409347534,0.0,0.510310351848602,2.5,0.0,1.76776695251465,5.66418409347534,2.0,0.0,0.0,1.25,9.22999954223633,0.0,0.176776692271233,0.0,0.0,4.24264049530029,0.883883476257324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.168022021651268,3.20000004768372,0.0,0.0,0.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,2.25,0.00615544570609927,0.0,1.0,0.0,-0.012196091003716,4.0,0.0,0.0,0.0,127.862686157227,0.0,2.0,0.0,111.025901794434,0.0,0.40824830532074,0.0,-0.00618324382230639,99.3422317504883,0.0,0.0,37.0827751159668,0.0,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.333333343267441,0.0,0.0,0.5,1.0,0.0,0.0,0.0,2.0,0.100000001490116,0.0,0.0,1.0,3.39442729949951,0.0,19.0,0.625977337360382,0.0,1.4236067533493,0.0,16.0,0.0,101.019996643066,0.0,1.04721355438232,6.13445711135864,0.0,0.200000002980232,4.28445720672607,1.0,2.0,4.719651222229,0.0,0.0,2.27005553245544,0.0,1.80209517478943,4.66446256637573,2.0,0.0,0.0,0.81649661064148,32.5900001525879,2.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.223606795072556,0.0,0.0244477801024914,5.0,0.0,0.0,0.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,2.25,-0.026994975283742,0.0,0.0,0.0,-0.0670321434736252,4.0,0.0,1.0,0.0,72.651496887207,0.0,2.0,0.0,62.7831077575684,0.0,0.40824830532074,2.0,0.0252034142613411,51.8413887023926,0.0,0.0,22.8864154815674,0.0,18.0,1.0,0.0,0.0,0.40824830532074,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0304290316998959,0.0,0.0,0.0,2.54816722869873,0.0,19.0,0.668206810951233,0.0,1.08962440490723,0.0,16.0,0.0,44.0400009155273,0.5,0.515308678150177,7.26891422271729,0.0,0.149071201682091,4.28445720672607,0.0,0.0,5.43930244445801,0.0,0.0,2.27005553245544,0.0,1.80209517478943,5.79864120483398,0.0,0.0,0.0,0.81649661064148,60.1599998474121,3.10693192481995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0527046285569668,0.0,0.137647420167923,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,9.55102062225342,-0.169192403554916,0.319035589694977,0.0,0.0141421351581812,0.149410620331764,7.03999996185303,1.0,0.0,4.0,588.924133300781,0.0,15.0,0.0,594.647888183594,0.0,0.402368932962418,1.0,-0.123417653143406,638.262268066406,0.0,0.0534450300037861,631.818481445312,0.117851130664349,364.0,0.0,554.420349121094,0.0,1.06903564929962,6.0,0.5,1.40829122066498,0.0,0.100000001490116,1.0,1.32914566993713,3.15561699867249,0.0,0.400000005960464,0.225358620285988,0.0,0.0,2.0,8.93974304199219,0.238058820366859,189.0,0.913398385047913,0.0,5.10006380081177,0.22695592045784,54.0,0.0,842.049987792969,0.25,3.09361910820007,16.6289024353027,0.0,1.81778657436371,10.8115549087524,1.0,2.0,14.9102869033813,0.0,0.904014766216278,6.75674867630005,0.505094707012177,4.78362226486206,16.6851272583008,4.0,0.333333343267441,0.270228981971741,3.52060294151306,65.2600021362305,18.0727481842041,0.0,0.107621699571609,1.41421353816986,4.72176742553711,2.30933880805969,0.0,17.3213233947754,0.0,1.0,2.0800838470459,1.34757030010223,0.0,0.115432038903236,0.0,0.207670852541924,14.0,0.892228543758392,0.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,3.59999990463257,-0.0101671973243356,0.336287319660187,6.0,0.0339391753077507,-0.0268464889377356,2.21453285217285,0.0,1.0,0.0,444.094177246094,0.0,14.0,3.0,494.47607421875,0.0,0.971404492855072,2.0,0.00350089464336634,636.739379882812,0.0,-0.0597781948745251,535.416198730469,0.333333343267441,152.0,1.0,258.149932861328,0.0,2.12630128860474,0.0,0.5,2.02068448066711,0.0,0.0,0.0,2.72215032577515,0.0,1.65096366405487,0.0,0.42304253578186,3.0,0.0,0.0,5.52032470703125,0.36538901925087,99.0,0.588638544082642,0.0240562614053488,2.83907103538513,0.359964996576309,52.0,0.0354054644703865,179.050003051758,0.721124768257141,2.00022840499878,14.0433835983276,0.0,1.22193264961243,8.43072128295898,1.0,0.0,12.7713947296143,0.0,0.655478417873383,5.10906076431274,0.391900688409805,4.7717170715332,17.767578125,0.0,0.0,0.137391626834869,3.58154726028442,80.3899993896484,17.2107582092285,0.0,0.0325636155903339,0.0,1.65096366405487,2.19468545913696,0.0,10.3528184890747,0.0,1.0,5.85380077362061,1.74405467510223,0.0680413842201233,0.259686440229416,0.0,0.135392814874649,9.09090900421143,0.978095650672913,0.175366476178169,0.0
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,5.65289258956909,-0.0666496306657791,2.71424865722656,9.0,0.151394695043564,0.0117470845580101,2.390625,0.0,1.0,0.0,1326.71350097656,0.0,39.0,6.0,1627.68225097656,0.0,1.58440625667572,4.0,-0.0187786258757114,2438.22290039062,0.0,-0.213257566094398,2680.447265625,0.627484321594238,691.0,0.0,2227.60888671875,0.0,4.21336126327515,0.0,0.5,7.70416402816772,0.0,0.0,2.0,12.2583503723145,1.22054314613342,13.8563365936279,2.41710042953491,1.39562058448792,6.0,0.0,0.0,10.5443086624146,2.01969695091248,267.0,0.733690202236176,0.0642361119389534,5.98503732681274,2.57593584060669,110.0,0.12639494240284,581.049987792969,1.31556057929993,4.61456966400146,23.4578647613525,0.0,3.45024061203003,14.438793182373,0.0,1.0,23.9373016357422,0.0,2.50855207443237,9.51974487304688,1.74504494667053,8.94760608673096,36.0993919372559,1.0,0.0,0.994504392147064,7.82905960083008,68.2799987792969,43.649845123291,0.0,0.587092876434326,0.0,5.15518665313721,7.05717468261719,0.0,45.0296783447266,0.0,1.0,15.9953508377075,5.87548542022705,0.175925925374031,0.618575513362885,0.0,0.309093177318573,14.9173555374146,3.91169095039368,0.422030478715897,0.0
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,5.32544374465942,-0.058704674243927,1.08662402629852,12.0,0.166171491146088,-0.00752085261046886,3.0625,0.0,0.0,0.0,1333.55053710938,0.0,26.0,8.0,1542.65600585938,0.0,1.77670896053314,2.0,0.00279146619141102,2164.1015625,0.16666667163372,-0.00862005166709423,2088.74853515625,0.622008442878723,516.0,2.0,1553.0087890625,0.0,3.72806739807129,0.0,0.5,4.81010866165161,0.0,0.0,0.0,5.96599149703979,0.0,1.53261888027191,0.0,1.5121237039566,4.0,0.0,0.0,9.45710945129395,1.69651734828949,262.0,0.494865238666534,0.0555555559694767,5.79518699645996,1.86147832870483,88.0,0.0802477896213531,628.049987792969,0.5,4.73720693588257,25.3966674804688,0.0,3.38425254821777,12.4662551879883,0.0,0.0,26.784740447998,0.0,2.13867735862732,7.99803733825684,1.49246180057526,7.73495864868164,35.446720123291,0.0,0.0,0.86309826374054,6.1361083984375,94.5599975585938,36.000617980957,0.0,0.415875256061554,0.0,8.69190216064453,4.3415265083313,0.0,26.3286762237549,0.0,1.0,12.3619976043701,3.3709614276886,0.16666667163372,0.803003132343292,0.0361295826733112,0.185845866799355,13.4320983886719,2.40543627738953,0.25,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,1.0,-0.0160443913191557,0.0,0.0,0.0,-0.0193052291870117,,0.0,0.0,0.0,154.24462890625,0.0,0.0,0.0,141.682571411133,0.0,2.0,0.0,0.0,159.966644287109,0.5,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.94721364974976,0.0,12.0,0.981486797332764,0.0,1.72360682487488,0.0,20.0,0.0,176.009994506836,0.0,2.17082047462463,5.77446889877319,0.0,0.0,4.5,1.0,3.0,4.33209180831909,0.0,0.0,2.0,0.0,3.0,6.99627590179443,3.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.17082035541534,0.223606795072556,0.0706992447376251,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,4.24489784240723,-0.137584418058395,0.952015101909637,3.0,0.0504507720470428,-0.0876747146248817,2.34319519996643,0.0,1.0,0.0,806.787658691406,0.0,16.0,2.0,940.199157714844,0.0,1.12200844287872,2.0,0.171102777123451,1273.8134765625,0.0,-0.111493550240993,884.077758789062,0.25,310.0,0.0,739.492919921875,2.0,2.28916168212891,0.0,0.5,2.90863704681396,0.0,0.0,1.0,3.23302745819092,0.0,2.52506470680237,0.0,0.843146443367004,2.0,0.122409038245678,0.0,7.62875413894653,1.00929236412048,181.0,0.614595472812653,0.123244717717171,4.55451631546021,0.88441014289856,72.0,0.120738692581654,259.079986572266,0.5,3.64481949806213,23.89111328125,0.666666686534882,2.52707648277283,10.1293916702271,0.0,0.0,21.1354160308838,1.0,1.73256599903107,6.66470384597778,0.890213429927826,6.25553274154663,33.0233001708984,1.0,1.0,0.497245490550995,4.85859775543213,,24.183687210083,0.235702261328697,0.238484591245651,0.365148365497589,1.0,3.76564860343933,1.0,20.3844223022461,0.0,1.0,3.69772696495056,2.46063017845154,0.321975260972977,0.487883627414703,0.0,0.307073175907135,10.5155553817749,1.74958980083466,0.435857951641083,0.0
+InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,8.34714031219482,-0.299468994140625,3.35522675514221,10.0,0.192534267902374,0.0724994912743568,4.13527965545654,1.0,0.0,2.0,1792.0908203125,1.0,42.0,7.0,2154.64208984375,0.0,1.97197377681732,2.0,-0.00458543980494142,3158.1435546875,0.0,-0.069588765501976,3278.57299804688,0.459564566612244,1424.0,0.0,2973.23803710938,0.0,4.39021587371826,1.0,0.5,7.28361701965332,0.0,0.142857149243355,2.0,11.1981191635132,3.0236599445343,11.2252759933472,4.29891729354858,1.99710655212402,5.0,0.0372678004205227,0.0,14.6563243865967,2.86123204231262,476.0,0.566083490848541,0.177121207118034,8.28714847564697,3.70902037620544,132.0,0.298699021339417,1425.06005859375,0.650697648525238,6.48818922042847,36.1706161499023,0.428571432828903,4.83977222442627,18.1374645233154,1.0,2.0,31.1107521057129,2.0,3.45567035675049,11.9179229736328,2.49237656593323,11.0239744186401,46.7227973937988,1.0,0.0,1.44768738746643,9.1226167678833,68.5299987792969,49.3911361694336,0.0641500279307365,0.871181309223175,0.0,7.02961397171021,7.65443181991577,2.0,47.6015815734863,0.0,1.0,21.5080966949463,6.51950645446777,0.38864454627037,0.929905354976654,0.0,0.554041504859924,19.7530860900879,4.59121513366699,0.748911738395691,1.0
+InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,5.76000022888184,-0.0147955995053053,1.29687428474426,8.0,0.096225045621395,0.000489473110064864,3.48444437980652,0.0,0.0,1.0,1123.56884765625,0.0,24.0,6.0,1271.74096679688,0.0,1.35105729103088,0.0,-0.00644512753933668,1699.71752929688,0.0,0.0137159964069724,1572.37121582031,0.333333343267441,552.0,2.0,1096.75024414062,0.0,2.9750542640686,1.0,0.5,3.38035488128662,0.0,0.125,0.0,4.61595249176025,3.31046652793884,4.50854015350342,3.48040437698364,1.20857262611389,6.0,0.0,0.0,10.3259086608887,1.27220189571381,274.0,0.719557583332062,0.0481125228106976,5.76052474975586,1.43869602680206,86.0,0.109910994768143,1024.02001953125,0.0,4.5586576461792,17.7199764251709,0.0,3.07667112350464,12.4138488769531,0.0,2.0,18.3323707580566,0.0,1.9312196969986,8.05855083465576,1.28267228603363,7.5029935836792,25.6647415161133,2.0,0.0,0.714368581771851,6.08022594451904,52.0400009155273,24.9971122741699,0.0,0.364484459161758,0.0,7.25204372406006,4.21766519546509,0.0,16.3323707580566,0.0,1.0,15.8385400772095,3.41826200485229,0.136082768440247,0.6910440325737,0.0,0.0351389832794666,13.4320983886719,2.09337735176086,0.368390560150146,0.0
+InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,11.0394811630249,-0.293794274330139,2.32700228691101,7.0,0.16423474252224,0.0812971889972687,7.57119989395142,0.0,0.0,1.0,1964.28356933594,0.0,39.0,5.0,2209.41479492188,0.0,2.81377935409546,0.0,-0.0776382759213448,2916.77709960938,0.288675129413605,0.0369256027042866,2653.54077148438,0.550863802433014,2977.0,1.0,2277.40795898438,2.0,4.43899011611938,5.0,0.473684221506119,5.49454689025879,0.0,0.334407120943069,1.0,6.98404932022095,3.69611144065857,3.83851146697998,2.71982383728027,1.85451698303223,4.0,0.0340206921100616,1.0,18.1289691925049,1.98510313034058,907.0,0.767956435680389,0.0920459628105164,11.0680208206177,2.1931836605072,148.0,0.169249266386032,3032.080078125,0.0,9.11783981323242,38.4766311645508,0.100000001490116,5.73979234695435,20.8551597595215,1.0,3.0,36.8315124511719,1.0,3.77323794364929,13.8086814880371,2.68252015113831,13.1580781936646,51.1291275024414,8.0,1.65096366405487,1.66494679450989,9.7177906036377,,49.3816108703613,0.117851130664349,1.03576147556305,0.0,8.37185859680176,7.34221315383911,2.0,41.2761383056641,0.0,0.899999976158142,15.060097694397,5.82828140258789,0.293633610010147,1.51366364955902,0.144337564706802,0.532957494258881,23.6586894989014,3.81750249862671,0.5838942527771,0.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,3.78559994697571,-0.0549320131540298,2.06396985054016,5.0,0.133967250585556,0.000202594863367267,1.6457142829895,0.0,0.0,3.0,1100.22790527344,0.0,24.0,4.0,1331.48156738281,0.0,1.10490465164185,0.0,-0.0541762560606003,1964.38366699219,0.0,0.0489830821752548,1803.90026855469,0.247525274753571,324.0,0.0,1333.04040527344,2.0,2.48997497558594,1.0,0.428571432828903,4.83013200759888,0.0,0.0,1.0,6.76416397094727,1.05421149730682,7.79327058792114,2.44948983192444,1.37471485137939,2.0,0.0416666679084301,0.0,8.74855899810791,2.31747794151306,182.0,0.583987653255463,0.163430035114288,5.44919443130493,2.80166482925415,84.0,0.286269396543503,814.030029296875,0.0,4.47955465316772,16.079963684082,0.0,3.45891118049622,10.4138488769531,0.0,1.0,17.8309268951416,1.0,2.86462330818176,7.25402021408081,1.92973959445953,6.83538341522217,26.6894702911377,1.0,0.25,1.16914987564087,5.74842691421509,,25.3294811248779,0.078567422926426,0.652275443077087,0.0,4.28426074981689,5.47612047195435,3.0,21.7170867919922,0.0,0.75,10.8581981658936,4.23943901062012,0.350916475057602,0.624633312225342,0.0,0.134582966566086,10.1730108261108,3.06746768951416,0.691662490367889,0.0
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,7.31985712051392,-0.121314816176891,2.01539397239685,11.0,0.19073785841465,0.0172865353524685,4.25,2.0,0.0,0.0,1349.19128417969,0.0,30.0,8.0,1531.79089355469,0.0,1.52578341960907,0.0,0.0107605876401067,2054.35205078125,0.0,-0.00618466874584556,2036.25830078125,0.52578341960907,899.0,0.0,1593.89318847656,0.0,3.62239933013916,0.0,0.5,4.27267599105835,0.100000001490116,0.908560276031494,1.0,4.8503532409668,5.90230369567871,3.34162521362305,3.77033662796021,1.4901270866394,4.0,0.0,0.0,12.5132293701172,1.38528668880463,377.0,0.862822711467743,0.0555555559694767,6.62880229949951,1.30079197883606,100.0,0.0526229776442051,1384.03002929688,0.0,5.25760221481323,21.079963684082,0.0,3.34475517272949,14.6983060836792,0.0,4.0,22.1632976531982,0.0,2.01914501190186,9.48607063293457,1.24741947650909,8.69686985015869,29.9971122741699,0.0,0.0,0.748991012573242,7.00575113296509,30.3299999237061,31.3294811248779,0.0,0.458151817321777,0.0,8.69190216064453,5.05976009368896,0.0,24.9971122741699,0.0,1.0,15.6241292953491,3.68780708312988,0.16666667163372,0.8254514336586,0.0,0.196440890431404,16.3718814849854,2.66021800041199,0.19245009124279,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,3.9375,-0.0550663843750954,0.0,1.0,0.0,-0.0354104600846767,5.0,1.0,0.0,0.0,232.83464050293,0.0,6.0,0.0,226.687774658203,0.0,0.696923434734344,2.0,0.0175745915621519,239.3955078125,0.0,-0.0552095547318459,161.451797485352,0.0,71.0,0.0,111.816459655762,0.0,0.6910440325737,1.0,0.400000005960464,0.902368903160095,0.0,0.25,1.0,0.666666686534882,1.0,0.0,1.15470051765442,0.192995429039001,0.0,0.0,1.0,4.91803073883057,0.221862941980362,54.0,0.736330568790436,0.0,2.203693151474,0.0813052505254745,30.0,0.0,169.039993286133,0.200000002980232,1.59942781925201,10.2689142227173,0.0,0.590872824192047,6.56891393661499,0.0,2.0,8.5779161453247,0.0,0.35110929608345,3.66390252113342,0.0406526252627373,3.14296913146973,9.71620559692383,2.0,0.0,0.0,1.57069683074951,49.7400016784668,7.55002069473267,0.0,0.0,1.0,0.0,0.971404492855072,0.0,6.38383531570435,0.0,0.666666686534882,1.0,0.333333343267441,0.0,0.285758912563324,0.0,0.198614105582237,8.0,0.0,0.0,
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,2.93877553939819,-0.00826219841837883,0.111111111938953,3.0,0.0833333358168602,0.00457697361707687,1.75,0.0,0.0,0.0,577.388061523438,0.0,13.0,2.0,635.339721679688,0.0,0.952529728412628,0.0,-0.00885003712028265,836.310852050781,0.0,0.00672930618748069,706.945068359375,0.272165536880493,110.0,1.0,323.829498291016,0.0,2.00613451004028,0.0,0.400000005960464,2.69851565361023,0.0,0.75,0.0,3.27736973762512,2.38110160827637,3.53277564048767,5.4989185333252,0.849679350852966,4.0,0.0,0.0,6.73205089569092,1.12373566627502,76.0,0.470836490392685,0.020833333954215,3.44337558746338,1.08678770065308,48.0,0.0745281279087067,439.010009765625,0.0,2.8123927116394,10.3599882125854,0.0,1.73803389072418,7.72361469268799,0.0,3.0,10.1661853790283,0.0,1.19118571281433,4.60906076431274,0.484116762876511,4.39026069641113,14.3323707580566,3.0,0.0,0.262891709804535,3.34344482421875,26.0200004577637,13.664740562439,0.0,0.0240562614053488,0.0,0.5,2.35571956634521,0.0,7.16618537902832,0.0,0.666666686534882,5.11154460906982,1.30466866493225,0.0555555559694767,0.527510583400726,0.0,0.0178787317126989,8.10000038146973,0.69780433177948,0.222222223877907,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,1.63265311717987,-0.117957346141338,0.0,0.0,0.0,0.0580769814550877,0.979591846466064,0.0,0.0,0.0,212.850067138672,0.0,2.0,0.0,221.123748779297,0.0,0.288675129413605,0.0,-0.0119623141363263,248.555191040039,0.0,0.0,56.8419914245605,0.0,26.0,0.0,0.0,3.0,0.40824830532074,1.0,0.333333343267441,0.433012694120407,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0754441767930984,0.0,0.0441941730678082,0.0,3.20710682868958,0.0662912577390671,29.0,0.610322535037994,0.0220970865339041,1.70710682868958,0.0,26.0,0.0,114.040000915527,0.0,1.03033006191254,7.43995237350464,0.0,0.566941738128662,4.40577745437622,0.0,0.0,7.19091415405273,0.0,0.309359222650528,2.8938467502594,0.0441941730678082,2.38962864875793,8.77232265472412,0.0,1.88988161087036,0.0,1.64384686946869,59.939998626709,2.52617335319519,0.144337564706802,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.5,0.5,0.288675129413605,0.144337564706802,0.0625,0.0,0.143685355782509,4.16666650772095,0.0,0.0,0.0
+InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,4.34911251068115,-0.0017831166042015,2.45021033287048,8.0,0.092181496322155,-0.0184863768517971,1.96604943275452,0.0,1.0,1.0,1014.55444335938,0.0,25.0,7.0,1227.71899414062,0.0,1.10549890995026,2.0,-0.00601186463609338,1790.99194335938,0.0,0.00415763026103377,1619.95275878906,0.358304977416992,414.0,0.0,1134.72314453125,0.0,2.78042793273926,1.0,0.5,4.23468589782715,0.0,0.0,0.0,5.81259679794312,0.0,5.14592981338501,0.0,1.04035484790802,5.0,0.0441941730678082,0.0,8.51226902008057,1.51259577274323,220.0,0.93446034193039,0.153896108269691,5.11124610900879,1.74993205070496,88.0,0.218667790293694,489.029998779297,0.5,3.93248343467712,17.9089260101318,0.0,2.98808217048645,11.1209554672241,0.0,0.0,19.2731170654297,0.0,2.24509572982788,7.75402021408081,1.57348430156708,7.18517684936523,27.7710227966309,0.0,0.0,0.91714358329773,6.14791107177734,34.1399993896484,26.660737991333,0.078567422926426,0.584113776683807,0.0,9.72837352752686,5.24543619155884,0.0,20.660737991333,0.0,1.0,17.1613941192627,4.38310384750366,0.37359693646431,0.460265100002289,0.0,0.0602665618062019,11.1111106872559,3.07494831085205,0.619346439838409,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,1.0,-0.140445277094841,0.0,0.0,0.0,0.0526669770479202,,0.0,0.0,0.0,300.538757324219,0.0,0.0,0.0,288.931091308594,0.0,2.0,0.0,0.0,287.442962646484,0.5,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.03557348251343,0.0,12.0,0.632967114448547,0.0,2.26778674125671,0.0,20.0,0.0,4.03999996185303,0.0,3.85714292526245,35.8510131835938,0.0,0.0,4.5,0.0,0.0,11.8069496154785,0.0,0.0,2.0,0.0,3.0,52.2765197753906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.91572594642639,0.826530635356903,0.175556600093842,5.0,0.0,0.0,4.0
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,5.55765581130981,-0.517523109912872,0.878304839134216,0.0,0.0653902590274811,0.146850258111954,4.42361116409302,0.0,1.0,0.0,560.570556640625,1.0,19.0,1.0,639.597473144531,0.0,2.4018611907959,3.0,0.208081766963005,857.09912109375,0.353553384542465,-0.295440196990967,715.7509765625,0.287863373756409,470.0,0.0,539.75537109375,0.0,2.69407677650452,2.0,0.5,3.66799902915955,0.5,0.0,0.0,3.89992117881775,0.908560276031494,0.5,1.15470051765442,0.720089793205261,2.0,0.0288675129413605,0.0,8.53178119659424,0.86339420080185,205.0,0.555700182914734,0.0621898733079433,4.55964946746826,0.69110518693924,78.0,0.0674257501959801,489.100006103516,2.17637634277344,3.20646286010742,27.3771915435791,1.61098504066467,1.92536985874176,12.3449354171753,2.0,1.0,28.1771411895752,3.0,1.20938873291016,7.31034898757935,0.58836030960083,7.57924890518188,32.7134857177734,3.0,0.0,0.298830062150955,4.55672597885132,,24.7582416534424,0.096225045621395,0.16577160358429,0.81649661064148,1.31037068367004,3.49988985061646,0.0,23.6017208099365,0.0,1.0,2.94168281555176,2.24338936805725,0.219821989536285,0.483709126710892,0.0223718676716089,0.675445020198822,14.0625,1.40198934078217,0.322104275226593,0.0
+InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,6.96320009231567,-0.0553979463875294,1.33718800544739,11.0,0.0745356008410454,-0.0299194399267435,4.56599283218384,1.0,0.0,0.0,1048.99096679688,0.0,23.0,8.0,1162.8515625,0.0,1.1969233751297,0.0,-0.00216462020762265,1484.81274414062,0.0,-0.0186564419418573,1336.53442382812,0.16666667163372,707.0,0.0,973.847045898438,0.0,2.25076985359192,0.0,0.454545468091965,2.73353981971741,0.0,0.481411129236221,0.0,3.01615953445435,4.52331876754761,1.48674774169922,2.57754731178284,0.905928671360016,4.0,0.0,2.0,10.9604425430298,0.858890056610107,326.0,0.817265093326569,0.0555555559694767,5.90798187255859,0.758893072605133,88.0,0.0650455802679062,990.030029296875,0.0,4.44982862472534,19.079963684082,0.0,2.64870357513428,12.9578189849854,0.0,3.0,20.1909141540527,0.0,1.62308263778687,8.64786720275879,0.970275282859802,7.73997592926025,26.3294811248779,1.0,1.0,0.481195777654648,5.86238193511963,27.9599990844727,24.6618518829346,0.0,0.215426847338676,0.365148365497589,7.7704873085022,4.43689298629761,0.0,18.3294811248779,0.0,0.833333313465118,11.0019655227661,3.34738922119141,0.16666667163372,0.613880276679993,0.0,0.149966642260551,14.4099721908569,2.17926859855652,0.249296993017197,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,0.00488941185176373,0.481853455305099,5.0,0.0604486875236034,-0.00726375402882695,2.72108840942383,,,0.0,520.869018554688,,18.0,3.0,590.211669921875,0.0,1.20511829853058,,-0.00685753207653761,780.119567871094,0.0,-0.0708917006850243,712.9287109375,0.398974478244781,240.0,0.0,442.694610595703,,2.49942326545715,0.0,0.5,3.04623436927795,0.25,0.0,0.0,3.673011302948,1.14471423625946,1.65096366405487,1.5,0.642356038093567,3.0,0.0,,6.75947093963623,0.643627762794495,123.0,0.547506332397461,0.0240562614053488,3.41554427146912,0.635187149047852,62.0,0.0455728359520435,205.059997558594,1.44224953651428,2.48500919342041,16.8178520202637,0.0,1.60023438930511,10.0080718994141,,1.0,15.5462341308594,0.0,0.908044517040253,6.01974439620972,0.545857548713684,5.70230436325073,21.5420475006104,1.0,0.0,0.23871710896492,4.09772968292236,68.2799987792969,21.4876613616943,0.0,0.0595029816031456,0.0,1.65096366405487,2.92551803588867,0.0,18.0132789611816,0.0,1.0,5.85380077362061,2.08057975769043,0.0680413842201233,0.357958495616913,0.0,0.115718580782413,11.0769233703613,1.45856332778931,0.146608799695969,
+InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,6.25,-0.107393138110638,0.870686531066895,4.0,0.0567813441157341,-0.064794696867466,5.01760005950928,0.0,0.0,1.0,964.824157714844,0.0,22.0,3.0,1071.47607421875,0.0,2.36539793014526,0.0,0.0168394390493631,1407.26867675781,0.353553384542465,0.0889349058270454,1259.94689941406,0.235702261328697,560.0,0.0,1005.865234375,1.0,2.79600358009338,2.0,0.444444447755814,3.27134704589844,0.0,1.5,0.0,4.18043899536133,2.62886881828308,2.94168281555176,2.07432460784912,1.21754837036133,3.0,0.0,0.0,10.5652551651001,1.20295643806458,238.0,0.839939534664154,0.0240562614053488,5.69009733200073,1.21035265922546,82.0,0.0416575223207474,1172.0400390625,0.57235711812973,5.19296216964722,19.6833953857422,0.0,2.48441076278687,13.0520420074463,3.0,3.0,18.3286457061768,0.0,1.46005833148956,7.83151721954346,0.999377191066742,7.7953634262085,26.3252010345459,5.0,0.0,0.522112369537354,5.0818305015564,72.7200012207031,25.0442943572998,0.0,0.244164258241653,0.0,3.61939930915833,3.43394470214844,1.0,21.0993919372559,0.0,0.800000011920929,10.3251247406006,2.80642437934875,0.0680413842201233,1.60412395000458,0.25,0.298204928636551,15.0588235855103,1.71861755847931,0.155437618494034,0.0
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,1.0,-0.0882729589939117,0.0,0.0,0.0,-0.055318146944046,0.639999985694885,0.0,0.0,1.0,152.66291809082,1.0,2.0,0.0,156.481292724609,0.0,0.20412415266037,0.0,0.0275864638388157,94.0075912475586,0.0,0.0,48.2994079589844,0.0,17.0,0.0,0.0,0.0,0.20412415266037,2.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.133630618453026,0.0,0.0,0.0,3.53370547294617,0.0,25.0,0.647429823875427,0.0,2.14265775680542,0.0,22.0,0.0,80.0199966430664,0.0,1.41825187206268,13.4872226715088,0.0,0.752011358737946,3.69867062568665,0.0,0.0,7.61592149734497,0.0,0.267261236906052,2.4318516254425,0.0,1.85162401199341,5.28382921218872,2.0,0.0,0.0,0.98559856414795,12.5299997329712,6.88372325897217,0.0,0.0,0.0,0.5,0.40824830532074,1.0,0.0,0.0,0.5,2.0,0.0,0.0,0.117851130664349,0.0,0.232009291648865,3.20000004768372,0.0,0.0,1.0
+InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,33.2376556396484,-1.46926975250244,10.8804445266724,1.0,1.07882487773895,-0.313572555780411,17.3600959777832,6.0,0.0,21.0,7102.40185546875,3.0,178.0,2.0,8488.927734375,0.311184942722321,8.23192310333252,9.0,1.33364951610565,12341.1025390625,0.0,-1.87802696228027,14470.1533203125,3.13955426216125,45378.0,1.0,15882.845703125,1.0,20.6087322235107,8.0,0.5,33.425163269043,1.38262724876404,9.61655712127686,13.0,47.9801139831543,13.488748550415,0.0,0.0,8.82629776000977,4.0,0.182574182748795,4.0,54.5185317993164,11.7920074462891,4148.0,,0.252492874860764,31.0723571777344,13.9089660644531,480.0,0.409390330314636,27334.279296875,6.71020030975342,26.2502517700195,106.711364746094,4.41647577285767,18.2296810150146,66.9766311645508,4.0,16.0,107.129119873047,12.0,13.0202074050903,42.1016311645508,7.98028755187988,40.5711517333984,165.036468505859,16.0,1.59200274944305,5.26745414733887,34.3945922851562,,208.834686279297,0.235702261328697,3.26006364822388,2.99563217163086,4.63965225219727,28.6150321960449,19.0,244.418197631836,0.0,1.0,0.0,20.5615653991699,0.420313686132431,4.58362340927124,0.0,2.85620522499084,77.353515625,14.6721992492676,0.987238585948944,0.0
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,3.9375,0.00702095637097955,0.0,0.0,0.0215165745466948,-0.0229397993534803,2.8125,0.0,1.0,3.0,253.120635986328,0.0,8.0,0.0,247.869186401367,0.0,0.5,2.0,-0.0154998060315847,259.322479248047,0.0,-0.00122026947792619,219.282913208008,0.16666667163372,67.0,0.0,100.646934509277,0.0,1.13807117938995,2.0,0.5,1.30473780632019,0.0,0.25,0.0,0.333333343267441,2.30940103530884,0.0,1.0,0.424466192722321,0.0,0.0,0.0,5.25527381896973,0.400776028633118,43.0,0.605591475963593,0.0,2.85405731201172,0.0430331490933895,30.0,0.0,268.029998779297,0.5,1.75567424297333,9.90892601013184,0.0,1.24064099788666,6.56891393661499,0.0,2.0,8.27311706542969,0.0,0.586817502975464,3.71874403953552,0.0,2.8205931186676,9.77102375030518,2.0,0.0,0.0,1.99156379699707,34.1399993896484,9.660737991333,0.0,0.0,0.0,0.5,1.23148417472839,1.0,6.32836771011353,0.0,1.0,2.0,0.0,0.0,0.172132596373558,0.0,0.0652778372168541,8.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,4.16666650772095,-0.0633709132671356,0.0,0.0,0.0,0.0365481041371822,6.0,0.0,0.0,0.0,183.268737792969,1.0,4.0,0.0,170.179931640625,0.0,0.40824830532074,1.0,-0.0186936315149069,160.31867980957,0.0,-0.00326011050492525,91.6969985961914,0.0,52.0,0.0,56.0203437805176,0.0,0.288675129413605,1.0,0.400000005960464,0.20412415266037,0.0,0.5,0.0,0.20412415266037,1.0,0.0,2.0,0.16666667163372,0.0,0.0,1.0,4.54816722869873,0.0745356008410454,47.0,0.807543456554413,0.0,2.21677231788635,0.0304290316998959,24.0,0.0,183.029998779297,0.0,1.76414859294891,8.90892601013184,0.5,0.460573554039001,5.69867038726807,0.0,2.0,7.43902397155762,0.0,0.179500222206116,3.27005553245544,0.0608580633997917,2.53607535362244,7.27274608612061,3.0,0.0,0.0,1.13502776622772,38.6599998474121,5.16246128082275,0.0,0.0,0.0,0.0,0.61237245798111,1.0,3.66446256637573,0.0,0.666666686534882,1.0,0.40824830532074,0.0,0.40824830532074,0.0,0.0988028720021248,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,8.44444465637207,-0.0492496341466904,1.55042791366577,9.0,0.0372678004205227,-0.0547646768391132,5.05785131454468,1.0,0.0,0.0,1176.29858398438,0.0,27.0,4.0,1308.44689941406,0.0,1.03025674819946,1.0,-0.0683171004056931,1665.51416015625,0.0,-0.0550956577062607,1599.36486816406,0.0833333358168602,970.0,0.0,1221.36694335938,0.0,2.31471371650696,3.0,0.461538463830948,3.08560180664062,0.100000001490116,0.25,1.0,3.46993780136108,3.84444212913513,0.793700516223907,1.10064244270325,0.928735315799713,2.0,0.0,2.0,12.1197681427002,1.12750947475433,416.0,0.859240472316742,0.0758903026580811,7.25471210479736,0.975715219974518,96.0,0.0660036280751228,1220.05004882812,0.0,4.86818742752075,22.2144203186035,0.0,3.4487361907959,14.3720331192017,0.0,2.0,23.0767517089844,1.0,2.21510124206543,9.723876953125,1.29802227020264,8.06062984466553,29.6584072113037,5.0,1.0,0.558498919010162,6.72542476654053,51.0200004577637,29.4922218322754,0.0,0.313258796930313,0.80820620059967,10.7678203582764,4.99284839630127,0.0,22.6891918182373,3.0,0.857142865657806,10.000599861145,3.82047343254089,0.16666667163372,0.453261315822601,0.0,0.241781741380692,16.3718814849854,2.31810832023621,0.249296993017197,0.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,3.1640625,-0.141916289925575,0.811929047107697,5.0,0.0240562614053488,0.0529459789395332,1.60000002384186,0.0,0.0,2.0,552.516235351562,1.0,14.0,4.0,629.067138671875,0.0,0.622008442878723,1.0,-0.0294161457568407,830.081115722656,0.0,-0.00431009288877249,700.335083007812,0.0833333358168602,144.0,0.0,352.019012451172,0.0,1.29197371006012,2.0,0.5,1.95425176620483,0.0,0.0,1.0,2.71106457710266,0.0,1.65096366405487,0.0,0.441986858844757,2.0,0.0,0.0,6.04011106491089,0.569400668144226,108.0,0.860635697841644,0.0532932952046394,3.64682960510254,0.627074122428894,56.0,0.0708615332841873,290.019989013672,0.0,2.58179330825806,12.5489377975464,0.5,1.79486393928528,7.68179845809937,0.0,0.0,12.9962759017944,1.0,1.22033607959747,5.36017322540283,0.839010834693909,4.72284078598022,18.1028366088867,0.0,0.0,0.366250514984131,3.80187177658081,26.2999992370605,15.6604595184326,0.0,0.177149802446365,0.0,6.63197565078735,3.1080687046051,0.0,8.99627590179443,0.0,1.0,8.44211196899414,2.60960268974304,0.151374712586403,0.219913199543953,0.0,0.244870468974113,7.63888883590698,1.43704426288605,0.282117545604706,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.3950617313385,-0.00179769203532487,0.222222223877907,6.0,0.384815126657486,-0.111216224730015,1.5625,,,0.0,991.575927734375,,21.0,0.0,1146.26867675781,0.0,1.15470051765442,,-0.0553342513740063,1599.27185058594,0.0,-4.31625630881172e-06,1551.85754394531,0.666666686534882,174.0,0.0,752.326538085938,,3.64273452758789,0.0,0.200000002980232,4.97606754302979,0.0,0.0,0.0,7.01965713500977,0.0,9.1254653930664,0.0,2.30384564399719,6.0,0.0,,9.11668109893799,2.87501883506775,102.0,0.395747035741806,0.015625,4.55834054946899,3.63859963417053,60.0,0.0955731347203255,37.060001373291,0.0,3.80834031105042,51.3382377624512,0.0,3.44343066215515,9.46410179138184,,0.0,22.0907783508301,0.0,1.72171533107758,5.46410179138184,0.860857665538788,5.154700756073,38.1815567016602,0.0,0.0,0.383553832769394,4.97606754302979,20.2299995422363,77.8965454101562,0.0,0.0962037816643715,0.0,0.0,2.87293410301208,0.0,58.8057632446289,0.0,0.25,0.0,1.65868926048279,0.0370370373129845,0.764585077762604,0.0,0.226349651813507,10.0833330154419,0.829344630241394,0.222222223877907,
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,4.75,0.0,4.73219299316406,12.0,0.141056790947914,0.0,1.82082641124725,0.0,0.0,0.0,1749.96716308594,0.0,40.0,12.0,2190.57788085938,0.0,1.16105437278748,0.0,0.0,3363.40087890625,0.0,0.0,3642.68139648438,0.372661560773849,680.0,0.0,2989.47094726562,0.0,3.45332527160645,0.0,0.444444447755814,6.6857852935791,0.0,0.0,0.0,11.0974588394165,0.0,13.0823335647583,0.0,1.51496601104736,0.0,0.0,0.0,10.9282035827637,2.47072172164917,318.0,0.859646201133728,0.111542902886868,6.97008466720581,3.4527952671051,120.0,0.208587795495987,916.0,0.0,5.45373868942261,20.0,0.0,4.37090396881104,13.1040830612183,0.0,0.0,24.0,0.0,3.48949384689331,9.91581630706787,2.74007701873779,9.12849235534668,36.0,0.0,0.0,1.73870468139648,8.62400817871094,0.0,40.0,0.0,1.209477186203,0.0,17.6548461914062,8.1390266418457,0.0,35.0,0.0,0.800000011920929,31.8787746429443,7.58610868453979,0.307846754789352,0.602670907974243,0.0,0.0,12.534722328186,5.71068239212036,0.675262272357941,0.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,3.59999990463257,-0.0814521536231041,0.157134845852852,0.0,0.163299322128296,0.0874128341674805,1.9753086566925,1.0,0.0,0.0,931.032897949219,0.0,15.0,0.0,1045.99731445312,0.0,0.896162390708923,1.0,-0.0600733235478401,1350.36865234375,0.0,0.0164319053292274,1178.23229980469,0.19245009124279,146.0,0.0,626.098388671875,0.0,1.81169605255127,0.0,0.5,3.20645904541016,0.0,0.75,0.0,3.24168944358826,0.0,1.5,4.32674884796143,2.33698868751526,0.0,0.0,1.0,8.48421573638916,4.39554738998413,91.0,0.54679000377655,0.129099443554878,5.45944976806641,4.83120584487915,52.0,0.445033371448517,419.049987792969,0.0,6.12146329879761,24.7499504089355,0.0,4.26949596405029,8.43072128295898,0.0,3.0,18.9249649047852,0.0,4.23922872543335,5.14706563949585,2.20354986190796,4.60324668884277,33.2520294189453,6.0,0.0,1.53787672519684,3.48151588439941,83.2699966430664,23.7292385101318,0.0,0.162610501050949,1.0,0.0,3.08074188232422,3.0,20.4489231109619,0.0,1.0,0.0,1.3610360622406,0.0555555559694767,1.56514763832092,0.0,0.105320245027542,9.09090900421143,0.993793487548828,0.205950379371643,
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,3.40828394889832,-0.00237844698131084,0.19245009124279,1.0,0.102062076330185,-0.00438785087317228,2.28571438789368,0.0,0.0,3.0,613.598327636719,0.0,11.0,0.0,660.84912109375,0.0,0.788675129413605,0.0,0.001416519517079,821.058654785156,0.0,0.00249123969115317,659.888305664062,0.16666667163372,120.0,0.0,328.919525146484,0.0,1.44868838787079,3.0,0.5,1.40419375896454,0.0,0.721124768257141,2.0,1.49826681613922,3.88832259178162,1.31037068367004,3.86777687072754,1.00914525985718,0.0,0.0,0.0,6.98312759399414,0.922237157821655,88.0,0.641677379608154,0.0589255653321743,4.009202003479,0.911621332168579,46.0,0.0883883461356163,586.0,0.0,3.36813020706177,10.0,0.0,2.33489084243774,7.56047773361206,0.0,2.0,10.0,1.0,1.41284239292145,4.69837713241577,0.977168560028076,4.26396894454956,13.0,2.0,0.0,0.542827665805817,3.00332260131836,0.0,11.0,0.0,0.100592233240604,0.0,3.30192732810974,1.95252978801727,1.0,6.0,1.0,1.0,7.06555128097534,1.44913530349731,0.0833333358168602,0.55258584022522,0.0,0.00875798985362053,8.10000038146973,0.919957399368286,0.131445854902267,0.0
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,12.0714282989502,-0.0366798937320709,0.522287964820862,0.0,0.0,0.0339780114591122,11.928994178772,1.0,0.0,9.0,673.723327636719,0.0,13.0,0.0,658.997741699219,0.0,0.288675129413605,1.0,-0.0256960652768612,647.329223632812,0.0,-0.00233474373817444,587.957580566406,0.0,538.0,0.0,516.498352050781,0.0,0.492799282073975,10.0,0.461538463830948,0.348461717367172,0.0,0.0833333358168602,0.0,0.246399641036987,3.91727495193481,0.0,0.0,0.157735019922256,0.0,0.0,1.0,10.373743057251,0.111535504460335,277.0,0.902346432209015,0.0,6.35312223434448,0.0788675099611282,56.0,0.0,1390.03002929688,0.0,4.29133272171021,16.4944458007812,0.0,2.72465872764587,11.3555250167847,0.0,2.0,15.2458248138428,0.0,1.69211292266846,7.30806064605713,1.07150459289551,5.13052225112915,15.0520219802856,2.0,0.0,0.669279813766479,3.49740028381348,32.6699981689453,13.9965543746948,0.0,0.410752266645432,1.0,15.159595489502,2.00758361816406,0.0,11.6644620895386,0.0,0.857142865657806,0.0,1.29457592964172,0.0,0.141421362757683,0.0,0.0618683211505413,15.0,0.827015101909637,0.0,0.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,8.859375,-0.224177345633507,3.55273675918579,12.0,0.262235879898071,-0.0077856439165771,5.43751811981201,0.0,0.0,0.0,2413.10473632812,0.0,50.0,6.0,2863.34814453125,0.0,4.316565990448,5.0,-0.146365493535995,4242.75634765625,0.577350258827209,0.0883002504706383,4421.0595703125,1.17462301254272,2164.0,0.0,3953.25854492188,1.0,6.76257133483887,0.0,0.5,9.71960639953613,0.0,0.25,3.0,13.3368320465088,2.67619299888611,10.6923065185547,3.74841165542603,2.41072583198547,6.0,0.0,1.0,16.1585540771484,2.79015517234802,585.0,0.766165435314178,0.0661547183990479,9.76341724395752,3.30403399467468,158.0,0.158829405903816,1397.10998535156,4.17361879348755,8.00751972198486,47.3967666625977,0.0,5.21145153045654,21.5601139068604,2.0,2.0,50.7024192810059,0.0,3.4562087059021,13.3750476837158,2.37260508537292,14.2640657424927,62.9798011779785,2.0,1.0,1.50258469581604,10.2818078994751,166.960006713867,66.1001434326172,0.0,0.851229310035706,0.0,4.83511972427368,8.28354358673096,0.0,63.9806175231934,1.0,1.0,18.0072765350342,6.58676433563232,0.181443691253662,1.50568604469299,0.0646305605769157,0.606836438179016,23.6586894989014,5.09797668457031,0.469878643751144,0.0
+InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,8.02469158172607,-0.484693378210068,2.86160159111023,2.0,0.414033830165863,-0.128749445080757,4.30221223831177,1.0,0.0,4.0,1818.70434570312,3.0,52.0,0.0,2156.92553710938,0.669432938098907,3.06601619720459,3.0,0.249525681138039,2943.72680664062,0.25,-0.158426403999329,3462.85815429688,1.42416501045227,1588.0,0.0,3465.81958007812,0.0,7.56715869903564,5.0,0.400000005960464,9.09138202667236,0.0,0.928317785263062,4.0,11.4861421585083,4.66380786895752,6.5189266204834,6.38911533355713,3.17508316040039,0.0,0.142258897423744,0.0,16.1888523101807,3.21128344535828,454.0,0.845214009284973,0.182282716035843,9.27935314178467,3.64859914779663,148.0,0.24728998541832,2434.080078125,1.09913980960846,8.01687812805176,32.7812728881836,2.92363142967224,5.83583927154541,19.9827632904053,1.0,4.0,32.8194770812988,2.0,3.40282011032104,12.5750589370728,2.35314273834229,12.5191698074341,48.8626899719238,6.0,0.0,1.4930340051651,10.6857433319092,105.669998168945,62.8465538024902,0.262188702821732,0.878778457641602,0.0,4.48785066604614,7.0704460144043,3.0,60.2984199523926,1.0,0.666666686534882,12.1310176849365,5.40114450454712,0.457630306482315,1.63951623439789,0.106216385960579,1.05591678619385,21.7027339935303,4.1686577796936,0.705784499645233,0.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,4.83950614929199,-0.00174343504477292,0.0,2.0,0.0152145158499479,-0.00744068343192339,3.55555558204651,0.0,1.0,2.0,325.473388671875,0.0,9.0,0.0,321.606689453125,0.0,0.5,2.0,-0.0075646466575563,337.726470947266,0.0,-0.00805394724011421,301.876861572266,0.16666667163372,96.0,0.0,191.92448425293,0.0,1.08925569057465,2.0,0.400000005960464,1.20710682868958,0.0,0.200000002980232,1.0,0.804737865924835,2.80396580696106,0.0,0.81649661064148,0.27824130654335,0.0,0.0,0.0,5.75527381896973,0.297906488180161,63.0,0.785702764987946,0.0,3.05344557762146,0.158441662788391,34.0,0.0,289.029998779297,0.5,1.71437311172485,10.9089260101318,0.0,1.0364955663681,7.27602100372314,0.0,2.0,9.27311706542969,0.0,0.583597242832184,4.21874380111694,0.218873172998428,3.20102000236511,10.7710237503052,2.0,0.0,0.0,2.12665247917175,34.1399993896484,10.660737991333,0.0,0.0,0.0,1.65096366405487,1.37965285778046,0.0,8.494553565979,1.0,0.666666686534882,2.38110160827637,0.537457466125488,0.0,0.12855489552021,0.0,0.0521444082260132,9.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,4.02216053009033,-0.0824853256344795,0.34362655878067,6.0,0.379292339086533,-0.122935317456722,1.77514791488647,0.0,0.0,0.0,1081.01147460938,1.0,23.0,0.0,1252.58203125,0.0,1.09833323955536,0.0,-0.00238782679662108,1754.67395019531,0.0,0.0232048593461514,1777.88549804688,0.601579308509827,220.0,0.0,1010.91735839844,0.0,3.48826050758362,0.0,0.333333343267441,5.19171476364136,0.0,0.0,0.0,7.23896408081055,0.0,9.1254653930664,1.78549027442932,2.32791471481323,6.0,0.0,0.0,10.0777149200439,3.11297369003296,117.0,0.70567911863327,0.015625,4.947105884552,3.9619312286377,64.0,0.0949643030762672,100.059997558594,0.0,3.99298191070557,52.3382377624512,0.0,3.61572241783142,10.1712083816528,0.0,1.0,23.4228706359863,0.0,2.03931617736816,6.00210618972778,1.01965808868408,5.36768674850464,39.1815567016602,0.0,0.0,0.462954044342041,5.13947534561157,9.22999954223633,79.8965454101562,0.0,0.136512726545334,0.0,0.0,3.43868207931519,0.0,66.7092361450195,0.0,0.5,0.0,1.98532402515411,0.0370370373129845,0.759714424610138,0.0,0.315867394208908,11.0769233703613,1.01792728900909,0.211374327540398,5.0
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,10.6875,-0.584031879901886,0.732962906360626,0.0,0.0,0.415919959545135,9.5625,0.0,0.0,3.0,1392.84375,3.0,24.0,0.0,1414.1875,1.5,1.79280209541321,1.0,-0.225339785218239,1564.35595703125,0.176776692271233,-0.120746485888958,1445.25231933594,0.0,910.0,0.0,1380.51721191406,0.0,2.914057970047,6.0,0.5,2.76260256767273,0.0,0.0,0.0,3.4160749912262,0.0,0.5,0.0,4.32536792755127,0.0,0.0,0.0,20.0626068115234,2.17406964302063,287.0,0.93474692106247,0.0,11.9793787002563,2.11522603034973,86.0,0.0,776.109985351562,0.0,9.83447360992432,288.296844482422,1.5,8.80783653259277,15.5960121154785,0.0,0.0,63.6533355712891,0.0,2.1695032119751,9.36352062225342,1.75757551193237,7.96694564819336,85.2536849975586,6.0,0.0,1.14420306682587,5.81284093856812,54.5699996948242,203.039840698242,0.0,0.567844867706299,0.0,3.18856120109558,2.77195644378662,3.0,100.779823303223,0.0,1.0,5.5027928352356,2.52378296852112,0.0,1.88350570201874,0.0186432246118784,0.775110244750977,20.0,1.60339784622192,0.0,0.0
+InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,4.0,-0.169594138860703,0.343443363904953,0.0,0.0,0.023172764107585,2.65088748931885,0.0,0.0,1.0,588.935607910156,0.0,8.0,0.0,638.714233398438,0.0,0.492799282073975,0.0,0.104608587920666,774.402770996094,0.0,-0.140871405601501,452.337249755859,0.0,132.0,0.0,295.539489746094,2.0,0.777317047119141,1.0,0.428571432828903,1.12671315670013,0.0,0.0,0.0,0.93434089422226,0.577350258827209,0.5,1.15470051765442,0.6739701628685,0.0,0.144337564706802,1.0,6.55832958221436,0.957695484161377,106.0,0.640210807323456,0.216506347060204,4.16476058959961,0.576429069042206,44.0,0.104443646967411,351.049987792969,0.0,3.29282760620117,17.9821853637695,0.0,2.46558475494385,7.39734125137329,1.0,1.0,14.6963911056519,0.0,1.81204295158386,4.8256983757019,0.849077880382538,3.92647814750671,19.4749088287354,2.0,1.65096366405487,0.241588354110718,2.76934242248535,85.75,13.02907371521,0.117851130664349,0.107628911733627,0.0,0.200000002980232,2.0799458026886,2.0,8.66661834716797,1.0,0.75,1.70914804935455,1.27880835533142,0.201184466481209,0.380900830030441,0.0,0.235454559326172,8.10000038146973,0.587764322757721,0.142258897423744,0.0
+InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,4.74687719345093,-0.0481378734111786,3.67226314544678,2.0,0.758997678756714,-0.05238301679492,1.92627823352814,0.0,0.0,9.0,1894.33947753906,0.0,44.0,0.0,2376.10424804688,0.0,2.39445400238037,1.0,0.00141182879451662,3779.72119140625,0.235702261328697,0.0124663915485144,3986.35327148438,1.08504247665405,802.0,0.0,3019.96655273438,0.0,6.45369958877563,8.0,0.5,10.4766407012939,0.0,0.16666667163372,2.0,14.9557294845581,4.76332139968872,5.02609777450562,3.49827003479004,4.98863506317139,0.0,0.0721687823534012,0.0,13.3990678787231,8.20141792297363,349.0,0.891867101192474,0.327493518590927,8.85871887207031,11.168438911438,126.0,0.701946496963501,2284.02001953125,0.100000001490116,8.57398891448975,22.5489387512207,0.0,7.78690433502197,14.8280630111694,1.0,2.0,24.6641845703125,0.0,6.41274881362915,9.9491605758667,5.09541463851929,10.0593738555908,40.328369140625,2.0,0.0,3.68565773963928,9.40202808380127,37.2999992370605,45.9925537109375,0.0833333358168602,2.63753008842468,0.0,10.5026302337646,7.73521757125854,4.0,35.328369140625,1.0,1.0,19.4902648925781,6.53445720672607,0.428855359554291,1.92971622943878,0.20412415266037,0.201166540384293,14.5833330154419,4.87597322463989,0.974374115467072,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,2.72222232818604,-0.00993948988616467,0.0680413842201233,5.0,0.0481125228106976,0.000478020549053326,1.70414197444916,0.0,0.0,0.0,464.611755371094,0.0,10.0,3.0,502.644897460938,0.0,0.760079681873322,0.0,-0.0151079334318638,632.385803222656,0.0,0.0118729267269373,483.969482421875,0.16666667163372,84.0,2.0,168.950820922852,0.0,1.47827804088593,0.0,0.400000005960464,1.55802857875824,0.0,0.0,0.0,2.07593297958374,1.14471423625946,1.65096366405487,1.5,0.526780605316162,3.0,0.0,0.0,5.38675117492676,0.428561210632324,67.0,0.531940639019012,0.0240562614053488,2.81538414955139,0.475100815296173,42.0,0.0518340393900871,289.019989013672,0.0,2.11602544784546,9.7199764251709,0.0,1.30329406261444,6.85337114334106,0.0,1.0,9.33237075805664,0.0,0.658956468105316,4.19837713241577,0.423842519521713,3.87279200553894,12.664740562439,1.0,0.0,0.117556966841221,2.86036610603333,52.0400009155273,10.8309259414673,0.0,0.0138888889923692,0.0,1.65096366405487,1.81676292419434,0.0,4.69235849380493,0.0,0.666666686534882,5.85380077362061,1.33160018920898,0.0680413842201233,0.323895931243896,0.0,0.0318416431546211,7.11111116409302,0.504473328590393,0.20412415266037,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,2.22222232818604,-0.181732878088951,0.0,0.0,0.0,-0.181732878088951,1.33333337306976,0.0,0.0,0.0,169.214233398438,2.0,3.0,0.0,169.141845703125,0.333333343267441,0.0,0.0,0.181732878088951,169.141845703125,0.0,0.0,84.6071166992188,0.0,27.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.6449236869812,0.0,36.0,0.394083887338638,0.0416666679084301,2.15470051765442,0.0,24.0,0.0,166.020004272461,0.0,1.22474491596222,7.54893827438354,0.0,0.744016945362091,4.24264049530029,0.0,0.0,7.32836771011353,0.0,0.439826399087906,3.0,0.25,2.12132024765015,7.32836771011353,4.0,0.0,0.0,1.5,18.4599990844727,3.77446913719177,0.0,0.0,0.0,3.30192732810974,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.75,0.125,0.0,0.0,0.363465756177902,4.16666650772095,0.0,0.0,0.0
+InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,6.25,-0.0950567200779915,1.5127124786377,10.0,0.0277777779847383,0.00272941775619984,4.0,0.0,0.0,0.0,958.198059082031,0.0,22.0,8.0,1084.14855957031,0.0,1.23438096046448,0.0,-0.00164225057233125,1422.65295410156,0.0,-0.00254982989281416,1320.46655273438,0.0833333358168602,578.0,0.0,1015.91485595703,0.0,1.99328589439392,0.0,0.454545468091965,2.82330298423767,0.0,0.0,1.0,3.48612022399902,1.29867160320282,2.66940569877625,1.19921183586121,0.63097357749939,4.0,0.0,1.0,9.39119338989258,0.765062570571899,294.0,0.879303455352783,0.0555555559694767,5.2525372505188,0.775111854076385,84.0,0.0506993904709816,628.030029296875,0.0,3.71278405189514,19.6365013122559,0.0,2.33576250076294,12.2507123947144,1.0,1.0,19.2462482452393,1.0,1.55758905410767,8.14786720275879,1.02642393112183,7.43030643463135,26.5476837158203,1.0,0.0,0.497108727693558,5.42332935333252,32.5900001525879,23.8280334472656,0.0,0.293966561555862,0.0,9.90748405456543,4.31927299499512,0.0,19.4121551513672,0.0,0.833333313465118,14.960919380188,3.48821902275085,0.16666667163372,0.404196351766586,0.0,0.194471120834351,13.4320983886719,2.15834188461304,0.23848395049572,0.0
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,4.0,-0.0287696048617363,0.319035589694977,6.0,0.0333333350718021,0.0263822972774506,2.28571438789368,1.0,0.0,0.0,439.830200195312,0.0,11.0,5.0,473.59814453125,0.0,0.402368932962418,1.0,-0.0200254693627357,565.819396972656,0.0,-0.00309283542446792,463.092803955078,0.117851130664349,121.0,0.0,245.802047729492,0.0,1.08925569057465,0.0,0.5,1.33925569057465,0.0,0.0,0.0,1.37377345561981,1.34123075008392,0.0,0.5,0.350230097770691,1.0,0.0,1.0,5.6894268989563,0.326507300138474,90.0,0.861083626747131,0.0320750139653683,2.9640781879425,0.262808501720428,44.0,0.0143443830311298,234.029998779297,0.0,1.94080567359924,11.4944448471069,0.0,1.25233697891235,7.39734125137329,0.0,1.0,11.2458248138428,0.0,0.690872430801392,4.8425350189209,0.393913358449936,3.78362226486206,13.218207359314,0.0,0.0,0.116314873099327,3.09851837158203,32.6699981689453,12.3289251327515,0.0,0.050590954720974,1.0,6.08364343643188,2.03653573989868,0.0,8.16273975372314,0.0,1.0,3.04182171821594,1.41711032390594,0.102062076330185,0.174535602331161,0.0,0.0515683069825172,8.10000038146973,0.569035589694977,0.0589255653321743,0.0
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,5.76000022888184,-0.307927548885345,1.01843369007111,3.0,0.0216940492391586,-0.0456277653574944,3.48444437980652,1.0,1.0,0.0,708.919311523438,0.0,20.0,2.0,812.459045410156,0.0,1.39516818523407,3.0,0.116700418293476,1088.00964355469,0.0,0.053083460777998,810.793273925781,0.284517794847488,580.0,0.0,655.753112792969,0.0,2.72668361663818,1.0,0.5,3.53570580482483,0.16666667163372,0.0,2.0,3.72042369842529,0.0,1.55034387111664,0.0,0.511464953422546,2.0,0.069376029074192,2.0,8.30821895599365,0.549318671226501,280.0,0.615985691547394,0.0809129029512405,4.42289352416992,0.385653704404831,86.0,0.0591005310416222,304.089996337891,0.946721136569977,3.04593586921692,22.3122978210449,0.907166600227356,1.85359787940979,12.4138488769531,1.0,0.0,21.7924003601074,3.0,1.13159239292145,8.05855083465576,0.524005591869354,7.57446479797363,31.5041694641113,1.0,0.333333343267441,0.238036543130875,5.75431346893311,124.220001220703,26.0607109069824,0.214076176285744,0.114852920174599,1.33748066425323,2.10257887840271,4.50595331192017,0.0,20.3727874755859,1.0,1.0,5.89347696304321,2.8917977809906,0.411866188049316,0.340259999036789,0.0,0.577361583709717,13.4320983886719,1.75651609897614,0.523541152477264,0.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.83673465251923,-0.193208903074265,0.0,0.0,1.16590058803558,0.241666406393051,0.87791496515274,3.0,0.0,0.0,640.454650878906,0.0,18.0,0.0,812.268615722656,0.0,1.02923774719238,0.0,-0.274789959192276,825.699401855469,0.096225045621395,0.111579388380051,937.596557617188,0.644337594509125,139.0,0.0,512.161071777344,0.0,2.75547456741333,3.0,0.5,3.98138046264648,1.5,0.0,0.0,4.25974035263062,0.0,0.0,0.0,5.20491981506348,0.0,0.0,0.0,8.15066719055176,6.78556060791016,86.0,0.756511092185974,1.13841998577118,6.84053421020508,7.15731143951416,68.0,3.33132171630859,515.049987792969,0.0,7.56757068634033,23.8581314086914,0.0,7.19453144073486,7.47469139099121,0.0,0.0,25.9042739868164,0.0,5.42447853088379,5.31551504135132,2.27683997154236,5.18884658813477,28.8933944702148,6.0,0.0,0.804984450340271,3.50498390197754,50.9300003051758,30.0129337310791,0.0,0.0,0.0,4.94815444946289,2.86602544784546,0.0,12.0,0.0,1.0,0.0,1.41421353816986,0.70710676908493,2.00590062141418,0.146969377994537,0.229506134986877,6.50887584686279,0.5,2.00969266891479,0.0
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,5.76000022888184,-0.198841705918312,1.42817711830139,3.0,0.0410589650273323,-0.0529475137591362,3.48444437980652,0.0,1.0,0.0,957.189086914062,0.0,20.0,2.0,1110.88330078125,0.0,1.44570577144623,2.0,0.153337508440018,1506.63659667969,0.0,-0.142097905278206,1155.16088867188,0.25,564.0,0.0,1085.38171386719,1.0,2.53411293029785,0.0,0.5,3.46912670135498,0.0,0.0,3.0,3.8432080745697,0.267261236906052,3.38654565811157,1.34123075008392,0.790458083152771,2.0,0.0952579379081726,2.0,9.34025859832764,1.01033639907837,270.0,0.971990525722504,0.0902296081185341,5.20046615600586,0.884591519832611,86.0,0.106034249067307,353.089996337891,0.512992799282074,3.89977025985718,27.6655807495117,0.75394743680954,2.48601484298706,12.4138488769531,1.0,1.0,24.6336917877197,3.0,1.76368987560272,8.05855083465576,0.914164245128632,7.64593553543091,38.0750465393066,1.0,1.65096366405487,0.570729970932007,5.50974941253662,145.570007324219,30.351749420166,0.235702261328697,0.303587049245834,0.504717230796814,1.0,4.50890254974365,0.0,31.4964447021484,0.0,1.0,3.71151256561279,2.92683410644531,0.287457466125488,0.508303105831146,0.0,0.401251345872879,13.4320983886719,2.2708842754364,0.464041620492935,0.0
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,8.32320022583008,-0.192517504096031,1.12476408481598,12.0,0.0360843911767006,0.101118817925453,5.11999988555908,0.0,0.0,0.0,1051.7412109375,1.0,24.0,9.0,1156.28894042969,0.0,0.811611413955688,1.0,-0.101462237536907,1424.09289550781,0.0,0.0606726258993149,1304.24255371094,0.19245009124279,850.0,1.0,973.392944335938,0.0,1.9326856136322,1.0,0.5,2.90577626228333,0.0,0.0,1.0,3.3189857006073,0.0,2.19251728057861,0.0,0.562836349010468,3.0,0.0,0.0,10.4518070220947,0.646886765956879,380.0,0.827004849910736,0.0598527938127518,6.0038890838623,0.592703223228455,90.0,0.0484449155628681,883.030029296875,0.0,3.99876475334167,20.9089260101318,0.5,2.60123014450073,13.5017890930176,0.0,0.0,21.1624603271484,1.0,1.63279724121094,9.2708568572998,0.984897911548615,7.69137239456177,27.1031150817871,1.0,0.0,0.393091142177582,6.15531015396118,52.3199996948242,26.4911079406738,0.0,0.202849388122559,0.0,15.8097629547119,4.77952146530151,0.0,22.2656688690186,2.0,1.0,12.5101585388184,3.41786193847656,0.185395404696465,0.293393820524216,0.0,0.295175641775131,15.3900003433228,1.73710739612579,0.203614637255669,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,4.13265323638916,-0.0755610838532448,0.34432190656662,6.0,0.0259728021919727,-0.0506919026374817,2.21453285217285,0.0,1.0,0.0,433.404205322266,1.0,14.0,4.0,477.553131103516,0.0,0.636082768440247,2.0,-0.027259599417448,597.202575683594,0.0,0.091019794344902,534.106994628906,0.20412415266037,150.0,0.0,316.810821533203,0.0,1.48758697509766,0.0,0.400000005960464,2.22699189186096,0.0,0.0,0.0,2.58764219284058,1.01626551151276,1.0,0.81649661064148,0.347062289714813,2.0,0.0,0.0,5.98135948181152,0.409329682588577,89.0,0.82075822353363,0.0277777779847383,3.02847790718079,0.345112711191177,50.0,0.0237628296017647,214.039993286133,0.5,1.92895865440369,13.6833953857422,0.5,1.28186655044556,8.26758480072021,0.0,1.0,12.9373016357422,0.0,0.780607521533966,5.25321865081787,0.431488394737244,4.36065673828125,16.4352073669434,0.0,0.0,0.127702206373215,3.34855341911316,43.3699989318848,16.8783874511719,0.0,0.0480379872024059,0.0,3.96540641784668,2.62088251113892,0.0,14.5417680740356,0.0,0.666666686534882,4.29827976226807,1.79927670955658,0.0833333358168602,0.160743087530136,0.0,0.21725906431675,9.09090900421143,0.702221035957336,0.107038088142872,0.0
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,4.13265323638916,-0.0475583486258984,0.396574229001999,6.0,0.0333333350718021,0.0221574641764164,2.5,1.0,0.0,0.0,452.202880859375,0.0,13.0,4.0,495.525665283203,0.0,0.6910440325737,1.0,-0.023359015583992,615.223083496094,0.0,-0.023189190775156,517.897277832031,0.117851130664349,160.0,0.0,277.186370849609,0.0,1.49750399589539,0.0,0.428571432828903,1.6887115240097,0.0,0.0,0.0,1.85322630405426,1.15470051765442,0.333333343267441,0.63245552778244,0.422969400882721,2.0,0.0,1.0,5.99004125595093,0.37721773982048,113.0,0.816325902938843,0.0277777779847383,3.06374406814575,0.314856290817261,50.0,0.0229216124862432,214.039993286133,0.0,2.08167314529419,13.9964895248413,0.0,1.32276964187622,8.26758480072021,0.0,1.0,12.8276100158691,0.0,0.703969180583954,5.23638200759888,0.409326761960983,4.40548419952393,16.3817768096924,0.0,0.0,0.162500277161598,3.509202003479,32.6699981689453,15.4924955368042,0.0,0.048956498503685,1.0,3.30192732810974,2.18823194503784,0.0,9.7445249557495,0.0,0.75,5.65685415267944,1.62847018241882,0.0833333358168602,0.237529680132866,0.0,0.115254864096642,9.09090900421143,0.95981514453888,0.131445854902267,0.0
+InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,17.40234375,-0.46342945098877,8.99185466766357,26.0,0.50225442647934,0.0164154507219791,10.3834991455078,0.0,0.0,0.0,4985.09033203125,0.0,104.0,12.0,5991.9560546875,0.0,8.41408634185791,10.0,-0.176460549235344,9014.8896484375,1.15470051765442,-0.164927661418915,9727.431640625,2.30637145042419,16298.0,2.0,9141.396484375,2.0,13.3479280471802,0.0,0.481481492519379,19.8298664093018,0.0,0.0,6.0,29.8652935028076,0.0,22.3068714141846,0.0,4.51727199554443,12.0,0.0,2.0,29.471809387207,5.56634616851807,2568.0,0.928615927696228,0.133306607604027,18.3541851043701,6.85058641433716,314.0,0.261664479970932,4145.240234375,8.25507259368896,14.9883308410645,93.5135040283203,0.0,10.0272760391235,41.1202278137207,4.0,0.0,100.737205505371,0.0,6.92884492874146,25.9287281036377,4.94587659835815,27.8768310546875,126.62434387207,0.0,1.29482793807983,3.09932851791382,20.5421104431152,385.959991455078,136.310974121094,0.0,2.0746283531189,0.0,14.0841579437256,17.1729431152344,0.0,149.746063232422,2.0,0.928571403026581,38.9521408081055,14.6905727386475,0.368499606847763,2.72568845748901,0.129261121153831,1.23233139514923,45.5253982543945,10.4820117950439,0.840221405029297,0.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,1.33333337306976,-0.043231438845396,0.0,0.0,0.0,0.0112932361662388,,0.0,0.0,0.0,154.223831176758,0.0,0.0,0.0,128.027679443359,0.0,0.577350258827209,0.0,0.0,97.3420104980469,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.91899108886719,0.0,9.0,0.850706696510315,0.0,1.20949554443359,0.0,12.0,0.0,37.0299987792969,0.0,0.867046117782593,10.847728729248,0.0,0.0,3.5773503780365,0.0,0.0,5.00215578079224,0.0,0.0,1.73205077648163,0.0,1.73205077648163,7.58691644668579,0.0,0.0,0.0,0.0,88.6699981689453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.193649172782898,0.0,0.0638763979077339,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,11.3126106262207,-0.656767308712006,8.49704551696777,7.0,0.67340749502182,0.185972929000854,4.74542760848999,2.0,0.0,6.0,3885.44921875,1.0,92.0,6.0,4889.06689453125,0.0,4.4553074836731,2.0,0.133059337735176,7785.2255859375,0.201184466481209,-0.373438566923141,8649.98828125,1.82215714454651,5950.0,0.0,8510.697265625,1.0,11.4404754638672,4.0,0.5,20.5324516296387,0.522757947444916,1.52091085910797,3.0,33.6445198059082,6.61270570755005,21.7924346923828,11.9409484863281,5.40085411071777,3.0,0.150193259119987,1.0,26.8111610412598,8.13368034362793,1223.0,0.799515843391418,0.379350036382675,16.4820861816406,11.3020391464233,256.0,0.698858499526978,5590.10986328125,1.11716175079346,14.5164222717285,91.9303741455078,1.20855021476746,10.773530960083,30.5846939086914,2.0,5.0,58.8056373596191,4.0,8.57826042175293,20.3685703277588,6.48230361938477,20.5013065338135,100.655982971191,7.0,0.125,4.60460233688354,18.2210941314697,,121.302955627441,0.255344122648239,3.04523873329163,1.01408660411835,7.6308388710022,16.7177753448486,5.0,128.101608276367,0.0,1.0,28.9527835845947,14.5919456481934,0.824619114398956,2.64480781555176,0.0499225407838821,0.999346673488617,31.5918369293213,11.1564846038818,1.92423570156097,0.0
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,4.02216053009033,-0.1414924710989,0.848921060562134,3.0,0.0239986199885607,-0.0745581761002541,2.08333325386047,0.0,1.0,1.0,692.462463378906,0.0,14.0,2.0,791.564575195312,0.0,0.833333313465118,2.0,0.140568628907204,1050.73413085938,0.0,-0.0615615732967854,698.206665039062,0.25,250.0,0.0,632.132629394531,1.0,1.93999695777893,2.0,0.428571432828903,2.45438528060913,0.0,0.0,0.0,2.66758871078491,0.0,1.65096366405487,0.0,0.440346926450729,2.0,0.125307783484459,0.0,7.15331792831421,0.597615480422974,152.0,0.906242251396179,0.0778684094548225,4.34238147735596,0.494655221700668,66.0,0.0824442580342293,328.059997558594,0.5,2.9873628616333,22.1711368560791,0.666666686534882,2.04299592971802,9.25914859771729,0.0,0.0,19.6092414855957,1.0,1.43887102603912,6.2708568572998,0.649422585964203,5.62176561355591,26.2702007293701,1.0,0.0,0.391107171773911,4.52305269241333,100.089996337891,19.2670211791992,0.262188702821732,0.201531767845154,0.200000002980232,2.14426136016846,3.51516914367676,1.0,19.3852005004883,0.0,0.75,5.8319354057312,2.05578207969666,0.219416096806526,0.213447719812393,0.0,0.292477875947952,9.55102062225342,1.59731233119965,0.389442652463913,0.0
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,2.72222232818604,-0.219208955764771,0.0680413842201233,0.0,0.0129099441692233,0.187467262148857,1.4693877696991,1.0,0.0,0.0,277.480987548828,0.0,9.0,0.0,309.458099365234,0.0,0.6910440325737,2.0,-0.225979670882225,400.168212890625,0.0,0.0636641085147858,231.914138793945,0.117851130664349,85.0,0.0,91.9251861572266,0.0,1.35015892982483,1.0,0.400000005960464,2.03815960884094,0.0,0.0,2.0,1.85018289089203,0.0,0.5,0.0,0.259228616952896,0.0,0.0353553406894207,2.0,4.31245756149292,0.261830419301987,66.0,0.525672793388367,0.0460565350949764,2.15090656280518,0.138123199343681,42.0,0.0264359842985868,72.0599975585938,0.696238338947296,1.44990408420563,12.4033708572388,0.0,0.835255920886993,6.85337114334106,1.0,0.0,11.2423791885376,1.0,0.468852669000626,4.23638200759888,0.151495426893234,3.72218799591064,15.5706853866577,1.0,0.333333343267441,0.0234473999589682,2.80838751792908,82.3300018310547,12.2935647964478,0.096225045621395,0.00263523147441447,1.41421353816986,0.0,2.24152088165283,0.0,7.98796224594116,0.0,0.666666686534882,1.41421353816986,1.13403356075287,0.260491460561752,0.182246178388596,0.0,0.343413174152374,7.11111116409302,0.300349175930023,0.300349175930023,0.0
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,4.76033067703247,-0.0322740711271763,0.654647946357727,0.0,0.0,0.0289620198309422,3.11111116409302,1.0,0.0,5.0,463.296020507812,0.0,12.0,0.0,481.966888427734,0.0,0.20412415266037,1.0,-0.0211227033287287,527.062805175781,0.0,-0.00434265425428748,549.447387695312,0.0,121.0,0.0,335.505828857422,0.0,0.492799282073975,7.0,0.333333343267441,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.182246178388596,0.0,0.0,1.0,6.25242280960083,0.207735031843185,92.0,0.399571418762207,0.0,4.01502990722656,0.182246178388596,42.0,0.0,486.029998779297,0.0,2.80307960510254,11.4944448471069,0.0,1.94792556762695,7.23420429229736,0.0,0.0,11.2458248138428,0.0,1.31241810321808,4.93185186386108,0.882076680660248,3.61939096450806,12.218207359314,2.0,0.0,0.591235756874084,2.80209517478943,32.6699981689453,13.3289251327515,0.0,0.39509528875351,1.0,10.324803352356,1.94894134998322,0.0,9.16273975372314,0.0,0.5,0.0,1.35517168045044,0.0,0.100000001490116,0.0,0.0583857260644436,8.10000038146973,0.942031562328339,0.0,0.0
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,1.63265311717987,-0.154796242713928,0.0,0.0,0.0,-0.161664739251137,5.33333349227905,0.0,0.0,0.0,50.2172050476074,0.0,3.0,0.0,48.1998252868652,0.0,1.56066012382507,0.0,0.112854935228825,53.7982864379883,0.353553384542465,0.0,18.4236164093018,0.0,28.0,0.0,0.0,0.0,1.06066012382507,1.0,0.333333343267441,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0572702661156654,0.0,0.0,0.0,2.71896457672119,0.00721537554636598,24.0,0.503897547721863,0.0,1.1877613067627,0.0,24.0,0.0,19.0400009155273,0.0,0.748808205127716,12.0081768035889,0.0,0.151522874832153,5.207106590271,0.0,0.0,7.32714033126831,0.0,0.0,2.56066012382507,0.0,2.91421365737915,13.83327293396,2.0,0.0,0.0,1.06066012382507,0.0,7.50613260269165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.178520336747169,0.0190900880843401,0.407212108373642,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,7.69526624679565,-0.174412310123444,1.51360106468201,12.0,0.0196418557316065,0.00921253487467766,4.5,0.0,0.0,0.0,1146.36572265625,2.0,26.0,7.0,1287.86193847656,0.200000002980232,1.03025674819946,0.0,-0.00545046851038933,1671.85388183594,0.0,-0.0432386286556721,1610.79870605469,0.0833333358168602,774.0,1.0,1227.54162597656,0.0,2.27757239341736,0.0,0.454545468091965,3.03219175338745,0.0,0.142857149243355,0.0,3.80089616775513,3.31477332115173,2.779865026474,2.15939807891846,0.752023577690125,5.0,0.0,0.0,11.0899991989136,0.850901424884796,339.0,0.847118139266968,0.0518340393900871,5.98350477218628,0.858596801757812,92.0,0.0656057596206665,1027.03002929688,0.0,4.10788059234619,20.9089260101318,0.0,2.82867765426636,13.6649255752563,0.0,2.0,21.4945526123047,0.0,1.76278209686279,9.223876953125,1.17620265483856,7.71898174285889,27.660737991333,0.0,0.0,0.594694674015045,6.43131732940674,44.4799995422363,27.9928302764893,0.0,0.31417578458786,0.0,10.7442169189453,4.75330495834351,0.0,21.4945526123047,2.0,0.833333313465118,15.9827899932861,3.89058780670166,0.151374712586403,0.402750372886658,0.0,0.316135227680206,15.3900003433228,2.49775695800781,0.286596477031708,0.0
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,4.83555555343628,-0.0760945007205009,2.42994666099548,9.0,0.155536323785782,0.00300748273730278,1.98347103595734,0.0,0.0,0.0,1291.48315429688,0.0,35.0,6.0,1571.24890136719,0.0,1.33241188526154,2.0,-0.0419346615672112,2338.84375,0.0,-0.118898771703243,2515.92114257812,0.601001560688019,519.0,1.0,1942.91186523438,0.0,3.985595703125,0.0,0.5,6.73738718032837,0.0,0.0,2.0,10.8864765167236,1.22054314613342,13.8563365936279,2.41710042953491,1.38155233860016,6.0,0.0,0.0,9.85794830322266,1.8607474565506,237.0,0.849451959133148,0.0642361119389534,5.68495750427246,2.42774963378906,100.0,0.129106134176254,655.030029296875,0.200000002980232,4.42252826690674,19.9089260101318,0.0,3.35151839256287,12.861442565918,0.0,1.0,20.8303699493408,0.0,2.3164176940918,8.6090612411499,1.65098083019257,7.98535537719727,31.660737991333,1.0,0.0,0.93836784362793,7.46243953704834,60.1599998474121,38.321475982666,0.0,0.546919941902161,0.0,5.15518665313721,6.25888252258301,0.0,34.3729400634766,0.0,1.0,15.9953508377075,5.26281070709229,0.175925925374031,0.597574770450592,0.0,0.26698899269104,13.0050001144409,3.4858717918396,0.445511013269424,0.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,4.67999982833862,-0.0164571460336447,1.07964336872101,10.0,0.0277777779847383,-0.0081827798858285,2.75,0.0,0.0,0.0,974.025573730469,0.0,18.0,8.0,1103.66284179688,0.0,0.910683631896973,0.0,-2.13390758290188e-05,1437.95703125,0.0,0.00299776485189795,1291.89636230469,0.0833333358168602,301.0,0.0,955.37353515625,0.0,1.64113855361938,0.0,0.428571432828903,2.49206042289734,0.0,0.0,0.0,3.3854022026062,0.0,2.52506470680237,0.0,0.779208600521088,4.0,0.0,0.0,8.88658905029297,0.995973110198975,166.0,0.726386487483978,0.0555555559694767,5.02662801742554,1.15062117576599,70.0,0.0907718539237976,347.019989013672,0.0,3.89356637001038,29.4255065917969,0.0,2.45276260375977,9.96625518798828,0.0,0.0,18.9034748077393,0.0,1.7166610956192,6.75402021408081,1.14081823825836,6.06371450424194,27.8069496154785,0.0,0.0,0.560696184635162,4.62058019638062,0.0,25.8069496154785,0.0,0.304798096418381,0.0,9.63434886932373,3.81836342811584,0.0,21.8069496154785,0.0,0.75,13.6529321670532,3.00894069671631,0.16666667163372,0.544631123542786,0.0,0.0506796278059483,10.5155553817749,1.68282890319824,0.262891709804535,2.0
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,3.9375,-0.119906604290009,0.0,0.0,0.0456435456871986,0.0476569049060345,2.8125,1.0,0.0,0.0,315.930816650391,0.0,8.0,0.0,309.743591308594,0.0,0.5,1.0,-0.0183780789375305,333.918701171875,0.0,-0.00692140683531761,285.646087646484,0.16666667163372,67.0,0.0,135.735977172852,0.0,1.13807117938995,2.0,0.5,1.30473780632019,0.0,0.75,1.0,0.333333343267441,2.88449907302856,0.0,1.44224953651428,0.51015317440033,0.0,0.0,0.0,5.76967525482178,0.55579674243927,43.0,0.788647055625916,0.0,2.97440004348755,0.0912870913743973,30.0,0.0,344.019989013672,0.0,1.6913081407547,9.13445663452148,0.0,1.20876860618591,6.56891393661499,0.0,3.0,7.83064794540405,1.0,0.668933987617493,3.71874403953552,0.0,2.8205931186676,9.38411331176758,5.0,0.0,0.0,1.99156379699707,20.3099994659424,8.66418361663818,0.0,0.0,0.0,0.5,1.23148417472839,0.0,5.66418409347534,0.0,1.0,1.0,0.0,0.0,0.203090488910675,0.0,0.195098370313644,8.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,4.0,-0.0672179237008095,0.0,1.0,0.0,0.00201055174693465,4.0,0.0,0.0,0.0,104.984329223633,0.0,2.0,0.0,89.8929061889648,0.0,0.0,1.0,-0.0898998230695724,63.8594093322754,0.0,0.0534497611224651,35.127815246582,0.0,20.0,0.0,12.6999979019165,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58751273155212,0.0,24.0,0.699970722198486,0.0,1.16056776046753,0.0,14.0,0.0,44.0200004577637,0.25,0.477604061365128,6.54893827438354,0.0,0.164633721113205,4.12132024765015,1.0,0.0,4.66418409347534,2.0,0.0351364202797413,2.41421365737915,0.0,1.35355341434479,3.66418385505676,0.0,0.0,0.0,0.70710676908493,37.2999992370605,2.66418385505676,0.0,0.0,0.0,2.38110160827637,0.353553384542465,0.0,1.77446901798248,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.203314870595932,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,4.48148155212402,-0.0739396959543228,0.870627224445343,2.0,0.0592965446412563,0.0434379726648331,2.08333325386047,1.0,0.0,3.0,693.5087890625,0.0,16.0,4.0,796.62646484375,0.0,0.469416111707687,1.0,-0.054858572781086,1050.01794433594,0.0,0.0428104661405087,853.867431640625,0.136082768440247,241.0,0.0,659.459533691406,0.0,1.42949759960175,3.0,0.428571432828903,2.47093868255615,0.0,0.0,0.0,2.85722470283508,0.0,1.0,0.0,0.674624979496002,1.0,0.0912870913743973,1.0,7.2579607963562,0.988320231437683,150.0,0.795017421245575,0.111313574016094,4.41433906555176,0.893050968647003,64.0,0.10412809252739,469.040008544922,0.0,3.18910694122314,14.8544330596924,0.0,2.39860916137695,9.09601211547852,0.0,0.0,15.5781946182251,2.0,1.76104366779327,6.41501474380493,0.931074023246765,5.1611762046814,19.7167625427246,1.0,0.200000002980232,0.457889795303345,4.49757766723633,45.560001373291,17.8274803161621,0.117851130664349,0.234466820955276,1.0,7.57547664642334,3.75531578063965,1.0,16.0210056304932,0.0,0.75,6.88320255279541,2.58075833320618,0.253436774015427,0.26916179060936,0.0,0.138038620352745,9.55102062225342,1.39961671829224,0.286596477031708,0.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,4.76033067703247,-0.0916610360145569,0.0,0.0,0.025000000372529,0.103301033377647,4.48000001907349,1.0,1.0,0.0,273.602447509766,0.0,10.0,0.0,281.453369140625,0.0,0.879652798175812,3.0,-0.145895257592201,319.592895507812,0.0,0.080022431910038,262.471405029297,0.16666667163372,130.0,0.0,163.687026977539,1.0,1.41222512722015,0.0,0.5,1.54151904582977,0.333333343267441,0.0,1.0,1.48079812526703,0.0,0.0,0.5,0.265360414981842,0.0,0.0,1.0,5.0663857460022,0.147634759545326,81.0,0.658083200454712,0.0,2.14214968681335,0.0991049334406853,40.0,0.0,106.080001831055,0.721124768257141,1.32277643680573,14.1233472824097,0.0,0.643270075321198,8.14626407623291,0.0,1.0,12.0451154708862,0.0,0.199653878808022,4.57458591461182,0.0682109594345093,3.99236512184143,15.0133867263794,0.0,0.333333343267441,0.00745355989784002,2.45854473114014,102.690002441406,13.1006908416748,0.0,0.0,2.37841415405273,0.0,1.37824678421021,0.0,11.8469696044922,0.0,1.0,0.0,0.560840666294098,0.0,0.193169504404068,0.0,0.157858401536942,10.0,0.19245009124279,0.0,0.0
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,3.53875231742859,-0.166599407792091,1.9376163482666,0.0,0.0940491408109665,0.0858691334724426,1.546875,1.0,0.0,6.0,984.851196289062,0.0,21.0,0.0,1181.72888183594,0.0,0.894173979759216,0.0,-0.0481136068701744,1709.78369140625,0.0,0.00713324500247836,1499.60827636719,0.191638320684433,272.0,0.0,1006.52691650391,2.0,2.1363730430603,6.0,0.428571432828903,3.67258810997009,0.0,0.0,1.0,5.36710071563721,0.0,2.80396580696106,0.0,1.14936113357544,0.0,0.0430331490933895,0.0,8.42190551757812,1.88137233257294,166.0,0.632970452308655,0.219020053744316,5.70203447341919,2.49494576454163,78.0,0.315344512462616,974.039978027344,0.0,4.62896919250488,15.4399518966675,0.0,3.7165515422821,9.54360580444336,0.0,0.0,17.3294811248779,1.0,3.01035833358765,6.84333658218384,2.3822820186615,6.28625202178955,25.5756320953369,3.0,0.333333343267441,1.39094066619873,5.43360376358032,53.7000007629395,23.1880264282227,0.078567422926426,0.935019969940186,1.0,5.41658639907837,4.78612565994263,3.0,16.3570995330811,0.0,0.75,8.9062271118164,4.15251350402832,0.37359693646431,0.47747141122818,0.0,0.229221642017365,9.2421875,2.7225456237793,0.648104131221771,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,-0.0123502882197499,0.0,6.0,0.0,-0.00201437715440989,1.79999995231628,,,0.0,411.37646484375,,7.0,4.0,436.046875,0.0,0.577350258827209,,-0.0010634494246915,513.993774414062,0.0,-0.0180799681693316,341.955291748047,0.0,62.0,1.0,91.2741775512695,0.0,0.81649661064148,0.0,0.400000005960464,0.760079681873322,0.0,0.0,0.0,1.13807117938995,0.0,0.333333343267441,0.0,0.329329013824463,2.0,0.0,,5.0206446647644,0.259733587503433,58.0,0.606096148490906,0.0277777779847383,2.67698907852173,0.316126346588135,36.0,0.0475345477461815,140.020004272461,0.0,1.98798704147339,16.0727424621582,0.0,1.12198138237,5.98312759399414,,0.0,10.1179227828979,0.0,0.588768482208252,3.78769373893738,0.440440118312836,3.3650438785553,14.2358455657959,0.0,0.0,0.095069095492363,2.30453038215637,26.0200004577637,11.2358455657959,0.0,0.0,0.0,3.30192732810974,1.4267463684082,0.0,4.11792278289795,0.0,0.666666686534882,5.65685415267944,1.30473780632019,0.0833333358168602,0.285207271575928,0.0,0.0410009883344173,6.125,0.333333343267441,0.16666667163372,
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,12.0,-0.140002518892288,3.02909231185913,15.0,0.0932265371084213,-0.0517990402877331,6.76000022888184,1.0,0.0,1.0,2078.65356445312,1.0,41.0,14.0,2396.72265625,0.0,1.35956633090973,0.0,0.134300261735916,3232.0029296875,0.0,-0.0798024237155914,3515.61865234375,0.224513411521912,2141.0,0.0,3506.79736328125,0.0,2.9704258441925,3.0,0.5,5.04136896133423,0.0,0.454280138015747,2.0,7.260573387146,6.99716281890869,6.53404712677002,2.81658959388733,1.40484130382538,4.0,0.0,0.0,17.0596866607666,1.96607422828674,644.0,0.958120465278625,0.0919278040528297,9.9068489074707,2.39179992675781,138.0,0.0573041327297688,2725.02001953125,0.0,7.11527252197266,29.1344566345215,0.0,4.7902660369873,19.7693748474121,0.0,3.0,31.1627388000488,0.0,3.34842014312744,13.6858720779419,2.30556273460388,11.5511894226074,40.1624603271484,3.0,0.0,1.23510336875916,9.24487113952637,12.4700002670288,42.2176513671875,0.0,0.767329394817352,0.0,28.786205291748,7.76180648803711,0.0,44.1624603271484,0.0,1.0,29.4478054046631,6.39319515228271,0.287457466125488,0.78515750169754,0.0,0.246040821075439,22.6800003051758,4.03773736953735,0.22488921880722,0.0
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,4.296875,-0.106612525880337,0.829344630241394,5.0,0.0276371147483587,0.00391872506588697,2.77777767181396,0.0,1.0,0.0,466.31787109375,0.0,15.0,4.0,519.428588867188,0.0,1.0,3.0,0.0082709826529026,659.110595703125,0.0,0.0267272628843784,567.530517578125,0.333333343267441,206.0,0.0,319.958770751953,0.0,2.0808801651001,0.0,0.428571432828903,2.0483078956604,0.0,0.0,1.0,1.94267082214355,0.0,1.31037068367004,0.0,0.410175681114197,2.0,0.0,0.0,5.92857313156128,0.351632565259933,126.0,0.726398885250092,0.0277777779847383,3.08785343170166,0.284123659133911,56.0,0.0263114888221025,157.050003051758,1.30139529705048,2.10913634300232,15.4578638076782,0.0,1.32507383823395,9.13782787322998,1.0,0.0,13.9373016357422,1.0,0.725723266601562,5.60906076431274,0.427226692438126,5.16289377212524,19.2096767425537,0.0,0.0,0.191228032112122,3.70211458206177,71.4400024414062,17.989107131958,0.0,0.0700797289609909,0.0,3.30192732810974,2.47831320762634,0.0,12.8229207992554,0.0,0.75,7.06555128097534,1.65307700634003,0.0833333358168602,0.240780279040337,0.0,0.253664493560791,10.0833330154419,1.18122553825378,0.096225045621395,0.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,2.25,-0.054764349013567,0.0,1.0,0.0,0.00663221720606089,4.0,0.0,0.0,0.0,132.293151855469,0.0,2.0,0.0,115.714317321777,0.0,0.40824830532074,0.0,-0.00116690469440073,99.756103515625,0.0,0.0,42.8644485473633,0.0,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.5,0.0456435456871986,0.0,0.0,0.0,2.73167061805725,0.0,19.0,0.63344931602478,0.0,1.17053020000458,0.0,16.0,0.0,61.0200004577637,0.0,0.589364528656006,6.13445711135864,0.0,0.193349167704582,4.28445720672607,1.0,0.0,4.49827718734741,2.0,0.0,2.27005553245544,0.0,1.80209517478943,5.0517430305481,0.0,0.0,0.0,0.81649661064148,44.0800018310547,2.49827718734741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,1.0,0.0,0.0,0.0645497217774391,0.0,0.0985980704426765,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,3.23966932296753,-0.0289624854922295,0.176776692271233,0.0,0.0577350258827209,0.0252738296985626,1.70414197444916,1.0,0.0,4.0,398.915283203125,0.0,10.0,0.0,430.057098388672,0.0,0.402368932962418,1.0,-0.0169413592666388,518.270385742188,0.0,-0.00701768137514591,402.396820068359,0.117851130664349,86.0,0.0,145.331512451172,0.0,1.06903564929962,4.0,0.400000005960464,1.40829122066498,0.0,0.0,0.0,1.30473780632019,1.3731781244278,0.0,1.0,0.570301592350006,0.0,0.0,1.0,5.7084527015686,0.625612914562225,67.0,0.526622474193573,0.0645497217774391,3.44259929656982,0.617442071437836,40.0,0.0934172347187996,369.029998779297,0.0,2.58952522277832,10.4944448471069,0.0,1.87278091907501,6.69023466110229,0.0,1.0,10.2458248138428,0.0,1.20425724983215,4.3425350189209,0.766185581684113,3.43006896972656,12.3843927383423,2.0,0.0,0.223913550376892,2.81349611282349,32.6699981689453,11.3289251327515,0.0,0.0524377413094044,1.0,3.96540641784668,1.99955224990845,1.0,6.16246128082275,0.0,0.666666686534882,2.14913988113403,1.20977282524109,0.0833333358168602,0.264223843812943,0.0,0.0560911558568478,7.11111116409302,0.469913214445114,0.142258897423744,
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,4.0,-0.0584019608795643,0.0,2.0,0.0,-0.0156823098659515,4.0,0.0,0.0,0.0,131.091705322266,0.0,2.0,0.0,110.655799865723,0.0,0.0,1.0,0.0135728493332863,79.1377639770508,0.0,-0.00878595560789108,44.8993453979492,0.0,20.0,0.0,17.0717945098877,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,3.14029908180237,0.0,24.0,0.717680096626282,0.0,1.4797191619873,0.0,14.0,0.0,80.0100021362305,0.0,0.661866188049316,5.77446889877319,0.0,0.271017521619797,4.12132024765015,0.0,1.0,4.33209180831909,1.0,0.078567422926426,2.41421365737915,0.0,1.35355341434479,3.33209204673767,1.0,0.0,0.0,0.70710676908493,17.0699996948242,2.33209204673767,0.0,0.0,0.0,2.38110160827637,0.353553384542465,0.0,1.33209192752838,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.138594746589661,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,7.51300716400146,-0.272665917873383,2.71211409568787,5.0,0.126998826861382,0.121181190013885,3.50459718704224,1.0,0.0,2.0,1481.61572265625,1.0,32.0,5.0,1754.67114257812,0.0,0.946699976921082,0.0,-0.0286766160279512,2478.02001953125,0.0,-0.144483238458633,2536.02905273438,0.330933094024658,890.0,0.0,2326.89965820312,3.0,2.72936582565308,4.0,0.5,4.92220067977905,0.0,0.0,1.0,7.37294006347656,1.62232732772827,5.45069169998169,0.791184723377228,1.31613075733185,1.0,0.0456435456871986,0.0,12.3026914596558,2.08294653892517,344.0,0.738762736320496,0.102765679359436,7.54860019683838,2.62883520126343,108.0,0.146612524986267,1696.06005859375,0.0,5.38460636138916,23.5744094848633,0.0,4.1639347076416,14.6564893722534,0.0,1.0,25.3536548614502,0.0,3.17136979103088,10.3088617324829,2.19632315635681,8.69318008422852,34.6274223327637,4.0,1.04004192352295,1.35950696468353,7.49593687057495,,35.0462913513184,0.117851130664349,0.851256906986237,1.88988161087036,9.47962951660156,6.51443958282471,3.0,35.5445671081543,0.0,1.0,13.6788063049316,5.20581722259521,0.283505767583847,0.510628163814545,0.0,0.397951990365982,15.8790168762207,3.68484306335449,0.469534516334534,0.0
+InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,7.55555534362793,-0.186852395534515,1.48198068141937,6.0,0.0288675129413605,0.0463999025523663,4.89795923233032,2.0,0.0,0.0,1278.12426757812,0.0,20.0,7.0,1425.08203125,0.0,0.945705771446228,0.0,0.0686743706464767,1805.14111328125,0.0,-0.135964602231979,1563.89599609375,0.0833333358168602,637.0,0.0,1536.18835449219,0.0,1.6163843870163,3.0,0.5,2.26718401908875,0.333333343267441,0.5,0.0,2.79239320755005,3.55669260025024,0.333333343267441,0.730296730995178,1.02191007137299,2.0,0.117851130664349,0.0,11.7291574478149,1.19538700580597,242.0,0.904588341712952,0.108178533613682,6.96557235717773,1.25268280506134,86.0,0.04837891086936,1138.0400390625,0.0,5.5243763923645,25.2077178955078,0.0,3.57835388183594,12.7946825027466,0.0,2.0,23.6690521240234,3.0,2.44621133804321,8.75401973724365,1.49072480201721,7.51555156707764,30.366455078125,3.0,0.0,0.856203496456146,5.54213190078735,,23.4705638885498,0.144337564706802,0.592931568622589,0.63245552778244,12.4890584945679,4.37320184707642,0.0,24.8352375030518,0.0,1.0,7.41553068161011,3.15977072715759,0.20412415266037,0.735766172409058,0.0,0.261262387037277,14.4099721908569,2.00300645828247,0.117851130664349,0.0
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,4.83950614929199,-0.13503660261631,0.0,0.0,0.0158113874495029,0.0543853454291821,3.55555558204651,1.0,0.0,0.0,241.743118286133,0.0,9.0,0.0,245.457412719727,0.0,0.5,1.0,-0.0157875139266253,265.988586425781,0.0,-0.126832947134972,222.952270507812,0.16666667163372,96.0,0.0,127.536903381348,0.0,1.08925569057465,2.0,0.400000005960464,1.20710682868958,0.0,0.0,1.0,0.804737865924835,0.0,0.0,0.0,0.203561648726463,0.0,0.0,1.0,4.54206705093384,0.148143723607063,63.0,0.729268014431,0.0,2.16327667236328,0.0527002476155758,34.0,0.0,124.059997558594,0.25,1.21738076210022,13.1309461593628,0.0,0.639367640018463,7.27602100372314,1.0,0.0,10.3258867263794,0.0,0.26545050740242,4.21874380111694,0.0554574131965637,3.20102000236511,12.1007270812988,2.0,0.0,0.0,2.12665247917175,76.75,12.0867547988892,0.0,0.0,1.0,1.0,1.37965285778046,0.0,10.5847434997559,0.0,0.666666686534882,0.81649661064148,0.537457466125488,0.0,0.120710678398609,0.0,0.266876935958862,9.0,0.0,0.0,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,6.18549346923828,-0.0869998782873154,1.95164883136749,10.0,0.326477825641632,-0.0154476864263415,3.98615908622742,0.0,0.0,0.0,1673.93530273438,0.0,28.0,8.0,1946.03723144531,0.0,2.37293410301208,0.0,0.012772997841239,2693.67822265625,0.288675129413605,0.0449863858520985,2666.55395507812,0.38490018248558,678.0,0.0,2458.00244140625,0.0,3.20785856246948,0.0,0.5,5.42788887023926,0.0,0.0,0.0,7.53105354309082,0.0,3.34162521362305,0.0,2.37673115730286,4.0,0.0,0.0,13.3656196594238,3.64608716964722,290.0,0.674894511699677,0.0555555559694767,7.34349346160889,4.33341360092163,98.0,0.095069095492363,499.049987792969,0.0,7.31953859329224,57.5637664794922,0.0,3.8926100730896,14.0436058044434,0.0,0.0,29.7586860656738,0.0,2.88878059387207,8.8760290145874,1.95020616054535,8.93171310424805,65.800422668457,1.0,0.0,1.02205514907837,6.13676261901855,0.0,47.5173721313477,0.0,0.878574252128601,0.0,8.69190216064453,5.08907318115234,1.0,55.3243217468262,0.0,1.0,15.6241292953491,4.08747339248657,0.16666667163372,2.48497605323792,0.420848786830902,0.181655734777451,15.3900003433228,2.3177433013916,0.262891709804535,5.0
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,7.13580226898193,-0.441086739301682,1.06531405448914,0.0,0.0,-0.143017560243607,5.11999988555908,2.0,0.0,1.0,983.791687011719,0.0,24.0,0.0,1103.51428222656,0.0,1.56294882297516,2.0,0.321773022413254,1424.59582519531,0.0,0.0094056436792016,1278.39721679688,0.0,808.0,0.0,1029.44421386719,0.0,2.09341287612915,7.0,0.5,3.94405841827393,0.25,0.0,4.0,4.2277512550354,0.0,1.19055080413818,0.0,0.796075522899628,0.0,0.0,2.0,10.4495258331299,1.12242066860199,328.0,0.789045810699463,0.0500000007450581,6.06146907806396,1.01459801197052,94.0,0.0781284347176552,954.080017089844,0.814325273036957,4.61840295791626,23.5378284454346,0.0,2.9039888381958,13.8280630111694,2.0,0.0,22.9902210235596,4.0,2.15783953666687,9.02487754821777,1.25642240047455,8.4978551864624,32.2040863037109,6.0,0.100000001490116,0.727217972278595,5.77702951431274,,28.5945777893066,0.0,0.359160959720612,0.872871577739716,7.38071346282959,5.39387178421021,0.0,25.8980331420898,0.0,1.0,7.64750289916992,3.32986688613892,0.136082768440247,0.586748540401459,0.0,0.753251075744629,15.3900003433228,2.39103484153748,0.368390560150146,0.0
+InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,6.80529308319092,-0.219436481595039,0.813965380191803,5.0,0.0722591653466225,0.107933767139912,5.01760005950928,1.0,0.0,0.0,1035.41735839844,1.0,22.0,4.0,1144.435546875,0.0,1.77216470241547,3.0,-0.00254242424853146,1516.41015625,0.20412415266037,-0.132783845067024,1388.28503417969,0.348461717367172,584.0,0.0,1052.51599121094,0.0,3.02018260955811,2.0,0.454545468091965,3.46236133575439,0.0,0.100000001490116,0.0,3.5672926902771,2.80282783508301,0.333333343267441,1.0433896780014,1.08828043937683,2.0,0.0,1.0,10.1181449890137,1.03033792972565,278.0,0.684820175170898,0.0277777779847383,5.75160121917725,1.02750933170319,80.0,0.0518641658127308,689.070007324219,0.650697648525238,4.45986843109131,26.9456043243408,1.10520946979523,2.84788918495178,12.8889055252075,0.0,2.0,27.9169006347656,0.0,1.59837079048157,7.95352554321289,1.08890414237976,7.35102558135986,32.7131538391113,3.0,0.0,0.694599032402039,5.33598804473877,84.4199981689453,31.0499267578125,0.0,0.265854060649872,1.0,5.03405094146729,3.35594153404236,0.0,24.6576347351074,0.0,0.833333313465118,5.67068290710449,2.34169769287109,0.0833333358168602,0.728383183479309,0.0294996798038483,0.343363165855408,15.0588235855103,1.8101714849472,0.125,0.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,8.859375,-0.255143344402313,3.03216218948364,12.0,0.331916570663452,-0.0102330073714256,5.25777769088745,0.0,0.0,0.0,2422.23681640625,0.0,51.0,6.0,2872.21655273438,0.0,4.23710632324219,5.0,0.0686078891158104,4249.3583984375,0.577350258827209,-0.16289696097374,4401.701171875,1.18675184249878,2232.0,0.0,3871.34228515625,1.0,6.72638320922852,0.0,0.5,10.4341831207275,0.0,0.25,3.0,14.8453550338745,2.21480870246887,10.5928373336792,4.14073944091797,2.60013604164124,6.0,0.0,1.0,16.1585540771484,3.38812446594238,595.0,0.917129874229431,0.0666533038020134,9.76940059661865,4.02681016921997,158.0,0.149838209152222,1397.10998535156,3.48670125007629,7.93718481063843,47.3967666625977,0.0,5.3738808631897,21.5601139068604,2.0,2.0,50.7024192810059,0.0,3.76346349716187,13.3918838500977,2.45148634910583,14.1755037307739,62.9798011779785,2.0,1.0,1.44286894798279,10.2921543121338,166.960006713867,68.0492248535156,0.0,0.678451597690582,0.0,5.14318466186523,8.5538911819458,0.0,68.7629470825195,1.0,1.0,16.8899765014648,6.80223226547241,0.184249803423882,1.46147859096527,0.0646305605769157,0.590812921524048,23.6586894989014,5.13764667510986,0.438664078712463,0.0
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,14.6319446563721,-0.841692209243774,8.09396457672119,10.0,0.381899982690811,0.0111943371593952,6.43681001663208,1.0,0.0,7.0,3337.4853515625,7.0,86.0,5.0,4110.49462890625,2.85762429237366,2.90588569641113,2.0,0.250449061393738,6235.69482421875,0.0,-0.383525460958481,7023.44287109375,0.862055361270905,6905.0,0.0,6674.39990234375,1.0,8.21538829803467,5.0,0.5,14.295521736145,0.0,1.42058408260345,2.0,21.8372764587402,6.86201000213623,28.4149227142334,13.6887922286987,4.12657165527344,7.0,0.0416666679084301,0.0,26.1625347137451,6.64595460891724,1423.0,0.92593652009964,0.277948379516602,15.1527910232544,9.32569599151611,242.0,0.577194035053253,6389.10986328125,0.142857149243355,12.0831289291382,51.6901969909668,2.34948968887329,10.2356986999512,31.1202278137207,0.0,6.0,55.1443977355957,2.0,8.27141380310059,21.3451309204102,6.66730976104736,18.8552913665771,80.19189453125,2.0,0.0,4.74426651000977,17.5771636962891,0.0,97.4848098754883,0.078567422926426,3.51129913330078,0.333333343267441,8.723801612854,15.3319873809814,8.0,100.837020874023,0.0,1.0,35.1200637817383,13.3397436141968,0.492096543312073,1.58789002895355,0.0,1.4899822473526,33.8842163085938,10.1862277984619,1.11555051803589,0.0
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,4.02216053009033,-0.0293789822608232,1.1527236700058,7.0,0.0438259430229664,-0.048154354095459,1.91999995708466,0.0,1.0,0.0,666.318420410156,0.0,19.0,6.0,774.993591308594,0.0,0.772165536880493,2.0,-0.031903263181448,1048.83264160156,0.0,0.0678850933909416,976.756591796875,0.259679704904556,226.0,0.0,624.944458007812,0.0,1.88458144664764,0.0,0.5,3.02254009246826,0.0,0.0,0.0,4.2090048789978,0.0,2.38110160827637,0.0,0.520524203777313,1.0,0.0,0.0,6.67502546310425,0.691280603408813,130.0,0.84527325630188,0.0455728359520435,3.76991963386536,0.74322247505188,66.0,0.0585863515734673,244.039993286133,0.5,2.60936951637268,15.2689142227173,0.0,1.8081157207489,9.25914859771729,0.0,0.0,15.6054878234863,1.0,1.23543560504913,6.2876935005188,0.799857139587402,5.54716634750366,21.2695789337158,0.0,0.0,0.350372791290283,4.48649168014526,58.7099990844727,21.5192813873291,0.0,0.180684030056,0.333333343267441,6.28816270828247,3.81595873832703,0.0,18.100040435791,0.0,1.0,8.30252838134766,3.07484126091003,0.151374712586403,0.241052553057671,0.0,0.142294719815254,9.55102062225342,1.70910620689392,0.24254684150219,0.0
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,6.07438039779663,-0.250089645385742,0.682538628578186,0.0,0.139883130788803,0.109493851661682,3.02972650527954,3.0,0.0,1.0,808.434020996094,0.0,24.0,0.0,934.981872558594,0.0,1.14675068855286,3.0,-0.0859729424118996,1293.40844726562,0.0,0.0367477238178253,1214.99877929688,0.420386165380478,421.0,0.0,1040.77014160156,1.0,3.12885117530823,1.0,0.5,4.68413591384888,0.908560276031494,0.56462162733078,1.0,6.26792860031128,0.877205312252045,2.38110160827637,3.22147059440613,1.22196280956268,0.0,0.0527046285569668,2.0,9.3226203918457,1.53326094150543,187.0,0.817294836044312,0.102627165615559,4.63138246536255,1.70128285884857,76.0,0.118362203240395,660.090026855469,0.520020961761475,3.60772609710693,20.4833354949951,0.0,2.54956436157227,12.2925291061401,0.0,3.0,19.6546669006348,1.0,1.63103926181793,7.52327442169189,0.963005125522614,6.42602014541626,26.2081336975098,1.0,0.669432938098907,0.418779164552689,5.63028907775879,100.230003356934,29.5089302062988,0.096225045621395,0.126004993915558,3.39886260032654,0.0,3.88811731338501,2.0,29.5326690673828,0.0,1.0,1.31037068367004,2.60127210617065,0.207336157560349,0.599820077419281,0.0,0.419948488473892,14.0625,1.55459427833557,0.325655966997147,0.0
+InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,5.17479181289673,-0.113865196704865,2.67926692962646,9.0,0.0919627845287323,0.00148114003241062,2.40000009536743,0.0,0.0,0.0,1200.4599609375,0.0,29.0,7.0,1445.34655761719,0.0,1.34915363788605,1.0,0.000485346652567387,2117.51586914062,0.0,-0.0565390512347221,2029.86047363281,0.323801517486572,581.0,0.0,1577.84594726562,0.0,2.95542764663696,0.0,0.444444447755814,5.34781932830811,0.0,0.0,2.0,7.73912763595581,1.10296475887299,8.90736103057861,1.63417851924896,1.0362104177475,5.0,0.03125,1.0,9.8441276550293,1.56660902500153,274.0,0.840208649635315,0.136760577559471,5.69032859802246,1.84317934513092,98.0,0.194826200604439,655.030029296875,0.142857149243355,4.26361179351807,19.9089260101318,0.0,3.00054216384888,12.6983060836792,1.0,1.0,20.9965553283691,1.0,2.27241086959839,8.66470336914062,1.55821192264557,8.1076192855835,31.0482978820801,1.0,0.0,0.882829666137695,6.64392232894897,49.6599998474121,30.9928302764893,0.0641500279307365,0.563910663127899,0.0,7.31527996063232,6.02679395675659,0.0,27.3249225616455,0.0,0.800000011920929,17.4995098114014,4.98770570755005,0.396968424320221,0.514241755008698,0.0,0.255344897508621,13.0050001144409,3.41338419914246,0.71921294927597,0.0
+InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,8.39273357391357,-0.197988972067833,2.15078997612,12.0,0.166171491146088,0.0268295016139746,5.5,0.0,0.0,0.0,1667.73034667969,0.0,34.0,8.0,1921.26965332031,0.0,2.42410349845886,2.0,0.00239838822744787,2679.2119140625,0.16666667163372,-0.0291982628405094,2684.82641601562,0.622008442878723,1336.0,0.0,2304.10888671875,0.0,4.1960277557373,0.0,0.5,6.05889081954956,0.0,0.0714285746216774,2.0,7.19888210296631,2.45641565322876,3.07406187057495,2.29208898544312,1.63656973838806,4.0,0.0,2.0,13.0912628173828,1.96641826629639,492.0,0.496317356824875,0.0555555559694767,7.55947732925415,2.05671525001526,116.0,0.0730179771780968,1094.06994628906,0.86079204082489,5.90497207641602,32.9456062316895,0.0,3.87930035591125,17.0351696014404,2.0,2.0,33.7812957763672,2.0,2.61803865432739,10.7857303619385,1.72007620334625,10.5157642364502,45.5502052307129,2.0,0.100000001490116,1.01465225219727,7.40738010406494,107.699996948242,44.6648025512695,0.0,0.659902155399323,0.0,8.69190216064453,5.95100212097168,0.0,39.6570434570312,0.0,1.0,14.4929752349854,4.35023355484009,0.16666667163372,0.959624290466309,0.0361295826733112,0.417150765657425,19.3263893127441,2.929039478302,0.201184466481209,0.0
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,15.0588235855103,-0.0366798937320709,0.709787964820862,0.0,0.0,0.0339780114591122,15.0,1.0,0.0,12.0,848.897766113281,0.0,16.0,0.0,834.167785644531,0.0,0.288675129413605,1.0,-0.0256960652768612,822.486511230469,0.0,-0.00233474373817444,763.073791503906,0.0,941.0,0.0,691.538146972656,0.0,0.492799282073975,13.0,0.5,0.348461717367172,0.0,0.0666666701436043,0.0,0.246399641036987,4.14462566375732,0.0,0.0,0.157735019922256,0.0,0.0,1.0,12.4950637817383,0.111535504460335,413.0,0.732941329479218,0.0,7.85312223434448,0.0788675099611282,68.0,0.0,2095.03002929688,0.0,5.35199308395386,19.4944458007812,0.0,3.47465872764587,13.4768447875977,0.0,2.0,18.2458248138428,0.0,2.22244310379028,8.80806064605713,1.44650459289551,6.1911826133728,18.0520210266113,2.0,0.0,0.934444844722748,4.24740028381348,32.6699981689453,16.9965553283691,0.0,0.598252296447754,1.0,21.215217590332,2.53791379928589,0.0,14.6644620895386,0.0,1.0,0.0,1.66957592964172,0.0,0.141421362757683,0.0,0.0618683211505413,18.0,1.09218013286591,0.0,0.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,4.83950614929199,-0.131692856550217,0.0,0.0,0.0158113874495029,0.0570121109485626,3.55555558204651,1.0,0.0,0.0,261.248962402344,0.0,9.0,0.0,263.628570556641,0.0,0.5,1.0,-0.0194794684648514,284.332672119141,0.0,-0.117917880415916,241.509704589844,0.16666667163372,96.0,0.0,144.633926391602,0.0,1.08925569057465,2.0,0.400000005960464,1.20710682868958,0.0,0.0,1.0,0.804737865924835,0.0,0.0,0.0,0.203561648726463,0.0,0.0,1.0,4.61131620407104,0.151606187224388,63.0,0.612038195133209,0.0,2.21224331855774,0.0591247007250786,34.0,0.0,153.059997558594,0.646330416202545,1.25200533866882,12.4033708572388,0.0,0.654852211475372,7.27602100372314,2.0,0.0,10.0761938095093,0.0,0.280117720365524,4.21874380111694,0.065618097782135,3.20102000236511,11.8510341644287,2.0,0.0,0.0,2.12665247917175,96.9800033569336,11.7955665588379,0.0,0.0,1.0,1.0,1.37965285778046,0.0,10.0438623428345,0.0,0.666666686534882,0.81649661064148,0.537457466125488,0.0,0.120710678398609,0.0,0.255220711231232,9.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.34375,-0.000488055811729282,0.0,5.0,0.0,-0.000225165713345632,1.5,,,0.0,310.962677001953,,5.0,5.0,320.438293457031,0.0,0.288675129413605,,-1.5397899915115e-05,355.858245849609,0.0,-4.88075784232933e-07,213.793838500977,0.0,42.0,,36.9196434020996,,0.40824830532074,0.0,0.25,0.433012694120407,0.0,0.0,0.0,0.40824830532074,1.85053586959839,0.0,1.0,0.19245009124279,1.0,0.0,,4.38675117492676,0.16666667163372,45.0,0.517741560935974,0.0320750139653683,2.41068363189697,0.128300055861473,30.0,0.0320750139653683,183.0,0.0,1.65470051765442,7.0,0.0,0.940455734729767,5.11288404464722,,1.0,7.0,0.0,0.534377872943878,3.3938467502594,0.303561210632324,2.74318218231201,8.0,1.0,0.0,0.0641500279307365,1.89384686946869,0.0,5.0,0.0,0.0,0.0,6.08364343643188,1.30671286582947,0.0,1.0,0.0,0.333333343267441,3.04182171821594,0.901047587394714,0.102062076330185,0.16666667163372,0.0,0.00145821506157517,5.14285707473755,0.20412415266037,0.102062076330185,
+InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,9.46745586395264,-0.450433939695358,2.56253910064697,3.0,0.350518107414246,0.0119366915896535,5.51770114898682,1.0,0.0,3.0,1783.03979492188,2.0,49.0,0.0,2045.14758300781,0.200000002980232,2.53575944900513,3.0,0.0978848561644554,2795.91064453125,0.16666667163372,-0.145314767956734,3322.1025390625,1.18995404243469,1467.0,0.0,3302.05419921875,0.0,6.38302421569824,5.0,0.400000005960464,7.42681550979614,0.0,0.928317785263062,5.0,9.33353137969971,5.73597860336304,7.17539262771606,6.37799167633057,2.59340453147888,0.0,0.0,0.0,15.7806034088135,2.49055099487305,423.0,0.88938957452774,0.0,8.83952713012695,2.71952247619629,132.0,0.0,2266.07006835938,1.09913980960846,7.18122243881226,31.0068016052246,2.11227893829346,5.14895248413086,19.4827632904053,1.0,4.0,30.1552925109863,2.0,2.91905474662781,12.1619396209717,1.97462999820709,11.456976890564,44.8664131164551,6.0,0.0,1.23979723453522,9.71830940246582,93.1399993896484,57.9655265808105,0.0,0.749907076358795,0.0,5.49202013015747,6.34292984008789,2.0,56.3021469116211,2.0,0.666666686534882,14.7560434341431,4.81333684921265,0.0,1.30723750591278,0.0645497217774391,0.870891332626343,22.2908096313477,3.73782420158386,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,2.25,-0.0210136231034994,,0.0,,-0.0511213056743145,4.0,0.0,0.0,0.0,,0.0,2.0,0.0,,0.0,,1.0,0.00920144189149141,,,0.0,,,18.0,0.0,,0.0,,0.0,0.333333343267441,,0.0,0.333333343267441,0.0,,0.0,0.0,0.0,,0.0,,1.0,,,19.0,0.643978536128998,,,,16.0,,80.0299987792969,0.0,,6.49444532394409,0.0,,,0.0,2.0,5.24582433700562,0.0,,,,,5.21792840957642,0.0,0.0,,,29.4300003051758,2.33209204673767,,,1.0,0.0,,0.0,0.0,0.0,0.5,0.0,,,,,0.125866964459419,5.0,,,0.0
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,9.83364868164062,-0.168569728732109,1.27523279190063,5.0,0.0372678004205227,-0.0904469639062881,6.81656789779663,1.0,0.0,3.0,1153.22277832031,0.0,23.0,4.0,1251.40393066406,0.0,0.945705771446228,1.0,0.125722497701645,1534.23889160156,0.0,-0.0274673625826836,1555.71618652344,0.0833333358168602,846.0,0.0,1372.50964355469,0.0,1.66449689865112,7.0,0.5,2.31749081611633,0.0,0.0,1.0,2.72201633453369,0.0,0.685006737709045,0.0,0.743748545646667,2.0,0.0,0.0,12.329610824585,1.05117642879486,343.0,0.830199539661407,0.0277777779847383,7.41583490371704,1.15451741218567,84.0,0.0320644564926624,1102.05004882812,0.5,5.03468084335327,36.3344345092773,0.0,3.20450973510742,14.0875759124756,1.0,0.0,24.0662136077881,1.0,2.29928851127625,9.16823387145996,1.51010203361511,7.44298601150513,29.0068683624268,4.0,0.0,0.877377927303314,5.2708568572998,40.5400009155273,28.8810997009277,0.0,0.436116397380829,0.0,15.6577882766724,4.12040996551514,0.0,30.6373195648193,0.0,1.0,10.6466913223267,3.07757043838501,0.0833333358168602,0.36873984336853,0.0,0.373131155967712,17.0526313781738,2.05220913887024,0.107038088142872,2.0
+InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,5.55765581130981,-0.187744572758675,1.46201717853546,4.0,0.0656435489654541,0.168596476316452,3.02972650527954,1.0,0.0,0.0,1036.65856933594,0.0,21.0,0.0,1202.75439453125,0.0,1.00886201858521,1.0,-0.151890367269516,1630.3662109375,0.0,0.0579595826566219,1345.96911621094,0.25,463.0,0.0,1000.39855957031,1.0,2.42963314056396,0.0,0.444444447755814,3.2659478187561,0.0,0.0,2.0,3.75915741920471,0.534522473812103,2.67269611358643,0.970983564853668,0.958498179912567,0.0,0.0684653222560883,2.0,9.17846202850342,1.17843973636627,238.0,0.953749358654022,0.137453347444534,5.22352361679077,1.17527985572815,80.0,0.165573254227638,436.070007324219,0.25,3.99032306671143,25.1166439056396,0.0,2.8204391002655,11.5436058044434,1.0,1.0,22.5822277069092,0.0,1.93513536453247,7.70270872116089,1.23141872882843,6.74056482315063,33.6116142272949,0.0,0.965489387512207,0.668068289756775,5.65913534164429,106.389999389648,29.4144744873047,0.096225045621395,0.395653486251831,1.5,3.96540641784668,4.21049928665161,0.0,25.2457790374756,4.0,0.800000011920929,5.61932992935181,3.02671766281128,0.287457466125488,0.508522272109985,0.0,0.232532426714897,12.4567470550537,1.99130082130432,0.397697448730469,0.0
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,1.85185182094574,-0.149864181876183,0.0,0.0,0.122474484145641,0.0878226011991501,0.959999978542328,1.0,0.0,0.0,412.799987792969,0.0,5.0,0.0,440.550811767578,0.0,0.471404522657394,0.0,-0.0210218951106071,535.55712890625,0.0,0.0,237.837112426758,0.16666667163372,40.0,0.0,0.0,1.0,1.13807117938995,2.0,0.333333343267441,1.04044008255005,0.0,0.0,0.0,0.471404522657394,0.81649661064148,0.0,0.5,0.883489549160004,0.0,0.0645497217774391,0.0,5.28041839599609,0.749136328697205,36.0,0.648057460784912,0.151152268052101,2.93846535682678,0.346410155296326,32.0,0.0866025388240814,247.029998779297,0.0,2.29753971099854,13.847728729248,0.0,1.78574120998383,5.27602100372314,0.0,1.0,9.50071144104004,0.0,0.892693340778351,3.30453038215637,0.302304536104202,2.88547134399414,13.9192867279053,2.0,0.0,0.0866025388240814,2.29033637046814,56.6199989318848,10.1755409240723,0.117851130664349,0.0,0.5,1.0,1.33083724975586,1.0,0.0,0.0,0.5,1.0,0.471404522657394,0.235702261328697,0.355779260396957,0.0,0.166126951575279,5.14285707473755,0.117851130664349,0.117851130664349,0.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,5.36507940292358,-0.258491635322571,1.38631558418274,8.0,0.0410666055977345,0.199997544288635,2.76543211936951,0.0,0.0,0.0,846.215026855469,1.0,21.0,7.0,968.264526367188,0.0,0.75809121131897,0.0,-0.0879223123192787,1294.69812011719,0.0,0.00060497474623844,1243.97448730469,0.136082768440247,362.0,0.0,913.325561523438,0.0,1.81439781188965,0.0,0.5,2.83498930931091,0.0,0.0,1.0,3.97108125686646,1.07576775550842,3.14734530448914,1.01626551151276,0.570337891578674,1.0,0.0,1.0,8.3441276550293,0.765579283237457,194.0,0.699252307415009,0.0518340393900871,4.62404251098633,0.857429087162018,74.0,0.0675251036882401,519.030029296875,0.0,3.08552765846252,16.9089260101318,0.5,2.14216327667236,10.6733617782593,1.0,1.0,17.3286457061768,0.0,1.42868208885193,7.30886173248291,0.969816863536835,6.14849710464478,23.5455856323242,0.0,0.0,0.464180260896683,5.12524175643921,41.8199996948242,23.1587371826172,0.0,0.250395506620407,0.0,8.73702907562256,4.04780149459839,0.0,18.9928302764893,0.0,1.0,11.1401453018188,3.36411070823669,0.151374712586403,0.255252510309219,0.0,0.27905410528183,11.484375,2.09264492988586,0.251375645399094,
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,2.55999994277954,-0.242228090763092,0.668470025062561,6.0,0.0138888889923692,0.0846905708312988,1.24099719524384,0.0,0.0,0.0,427.274810791016,2.0,11.0,3.0,490.998901367188,0.5,0.622008442878723,0.0,-0.0559304244816303,658.041564941406,0.0,0.0349875167012215,461.595001220703,0.0833333358168602,108.0,0.0,220.76725769043,0.0,1.29197371006012,1.0,0.400000005960464,1.95425176620483,0.0,0.0,0.0,2.23966002464294,0.0,1.65096366405487,0.0,0.343271672725677,3.0,0.0294627826660872,0.0,5.20286798477173,0.418364018201828,86.0,0.73182600736618,0.0580769516527653,2.94723916053772,0.357420712709427,52.0,0.058547168970108,199.029998779297,0.0,2.03756427764893,12.3234071731567,0.447213590145111,1.35615253448486,6.97469139099121,1.0,0.0,12.6604595184326,0.0,0.885225236415863,4.86017322540283,0.499630033969879,4.36928701400757,17.7670211791992,0.0,0.0,0.21403905749321,3.55187177658081,38.689998626709,12.9925518035889,0.117851130664349,0.0907282754778862,0.0,2.44948983192444,2.93724489212036,0.0,7.77074480056763,0.0,0.666666686534882,6.89817905426025,2.07214522361755,0.234708055853844,0.192386731505394,0.0,0.358482718467712,6.69421482086182,1.23621129989624,0.330230087041855,0.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.34375,-0.00822960771620274,0.0,6.0,0.0,-0.0041178073734045,1.5,,,0.0,338.915740966797,,5.0,5.0,351.276214599609,0.0,0.288675129413605,,-0.000310150673612952,386.591156005859,0.0,-1.23409672596608e-05,229.686569213867,0.0,42.0,0.0,38.188850402832,0.0,0.40824830532074,0.0,0.25,0.433012694120407,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.218217894434929,1.0,0.0,,4.5206446647644,0.188982233405113,45.0,0.436286270618439,0.0320750139653683,2.4776303768158,0.145478591322899,30.0,0.0363696478307247,102.01000213623,0.0,1.73200392723083,14.7127532958984,0.0,0.985086858272552,5.11288404464722,,0.0,8.95173740386963,0.0,0.560145676136017,3.3938467502594,0.31843826174736,2.74318218231201,11.9034748077393,0.0,0.0,0.0727392956614494,1.89384686946869,0.0,8.90347480773926,0.0,0.0,0.0,6.08364343643188,1.30671286582947,0.0,2.95173740386963,0.0,0.333333343267441,3.04182171821594,0.901047587394714,0.102062076330185,0.188982233405113,0.0,0.0253398139029741,5.14285707473755,0.20412415266037,0.102062076330185,
+InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,8.44444465637207,-0.288302630186081,1.34123980998993,0.0,0.0240562614053488,0.0832501947879791,5.731529712677,0.0,0.0,1.0,1633.17199707031,0.0,21.0,0.0,1805.58056640625,0.0,1.21886551380157,0.0,0.00632217526435852,2270.97607421875,0.0,0.0171732269227505,1727.99755859375,0.117851130664349,1053.0,2.0,1537.13537597656,5.0,2.04248833656311,4.0,0.461538463830948,2.99949240684509,0.0,0.0,1.0,2.52201461791992,0.0,2.12515473365784,0.0,1.25884675979614,0.0,0.246399641036987,0.0,13.4667634963989,2.01977753639221,434.0,0.588171660900116,0.284187465906143,9.38737010955811,1.70295691490173,96.0,0.277662605047226,1469.10998535156,0.0,7.46866369247437,41.2631645202637,0.0,5.88221168518066,14.3720331192017,0.0,0.0,33.7341079711914,0.0,4.74275922775269,9.6478672027588,2.94334697723389,8.48093032836914,43.2590675354004,6.0,2.01364183425903,2.08979415893555,6.18097400665283,220.399993896484,36.5402870178223,0.235702261328697,1.42625081539154,0.0,2.40685200691223,4.98884916305542,4.0,36.0811233520508,0.0,0.857142865657806,5.34212827682495,2.96899318695068,0.367851138114929,0.57284140586853,0.0,0.400347799062729,16.3718814849854,1.96641004085541,0.308222562074661,0.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,5.76000022888184,-0.100243918597698,0.16666667163372,0.0,0.0215165745466948,-0.0597582273185253,5.53086423873901,0.0,0.0,2.0,506.337524414062,0.0,9.0,0.0,495.255218505859,0.0,0.569035589694977,1.0,0.0223692487925291,499.298583984375,0.0,-0.0409503616392612,425.739562988281,0.235702261328697,143.0,1.0,297.954071044922,0.0,1.20710682868958,3.0,0.428571432828903,0.617851138114929,0.0,0.0,1.0,0.603553414344788,1.31037068367004,1.0,0.365148365497589,0.251847326755524,0.0,0.0,0.0,6.85622787475586,0.199702873826027,98.0,0.784647762775421,0.0,4.39714527130127,0.206968367099762,38.0,0.0,394.040008544922,0.5,3.32417607307434,18.036678314209,0.0,2.02714014053345,7.98312759399414,1.0,1.0,13.169939994812,1.0,1.18738877773285,4.680739402771,0.670563280582428,3.71708273887634,15.1105937957764,3.0,0.0,0.376270294189453,2.40109062194824,88.620002746582,12.6070861816406,0.0,0.106932736933231,0.0,1.65096366405487,1.0496461391449,1.0,10.4474334716797,0.0,0.75,2.40685200691223,0.607710719108582,0.0,0.170555755496025,0.0,0.267620921134949,10.0,0.394337564706802,0.0,0.0
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,18.0697269439697,-0.212200790643692,7.29618787765503,30.0,0.31756791472435,-0.092287115752697,10.5024003982544,0.0,0.0,0.0,4169.2626953125,0.0,90.0,17.0,4957.83544921875,0.0,5.53934621810913,5.0,-0.193650022149086,7233.2666015625,0.577350258827209,-0.0661605224013329,7801.00830078125,1.34550678730011,12962.0,3.0,7354.96240234375,1.0,9.75463104248047,0.0,0.481481492519379,15.1041641235352,0.0,0.0,3.0,22.2847156524658,0.0,18.88157081604,0.0,3.23224592208862,13.0,0.0,5.0,27.5303115844727,4.06293201446533,2337.0,0.945736169815063,0.147771224379539,16.5666046142578,4.86144018173218,282.0,0.211281001567841,4404.18017578125,4.25197792053223,12.7015790939331,72.9166793823242,0.0,8.55436515808105,37.2081680297852,2.0,0.0,78.585693359375,0.0,5.8026647567749,24.6847095489502,3.99051833152771,24.2530994415283,101.971138000488,0.0,2.27475023269653,2.29762935638428,19.0266170501709,294.459991455078,112.312637329102,0.0,1.47760057449341,0.0,19.4880809783936,15.8087511062622,0.0,117.219635009766,1.0,0.928571403026581,39.8838005065918,13.1508207321167,0.427491962909698,1.86473214626312,0.0646305605769157,0.799734055995941,41.6288070678711,9.19588184356689,0.787201344966888,0.0
+InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,11.1111106872559,-0.313222765922546,2.0722393989563,5.0,0.025000000372529,0.0247021354734898,6.84297513961792,2.0,0.0,4.0,1564.6083984375,1.0,33.0,4.0,1754.20861816406,0.0,1.21886551380157,0.0,-0.06329395622015,2248.57763671875,0.0,0.0447469837963581,2008.92224121094,0.117851130664349,2141.0,0.0,1681.29248046875,2.0,2.60092878341675,10.0,0.470588237047195,3.91007947921753,0.090909093618393,0.0,1.0,4.62159204483032,1.55316507816315,1.20342600345612,0.854574024677277,1.05574464797974,2.0,0.0322748608887196,1.0,15.6549215316772,1.45271718502045,736.0,0.803520321846008,0.176365107297897,9.60249137878418,1.51280200481415,128.0,0.154757931828499,2831.07006835938,0.0,6.95916938781738,29.3488788604736,0.111111111938953,4.73915815353394,18.192024230957,1.0,1.0,31.0181159973145,0.0,3.36687994003296,12.7415151596069,2.27283525466919,10.7594470977783,40.263988494873,7.0,1.31037068367004,1.10146379470825,8.69339942932129,72.3600006103516,37.1250495910645,0.096225045621395,0.64728307723999,1.4633172750473,19.8612461090088,6.99975633621216,1.0,31.1003189086914,0.0,0.888888895511627,11.4403142929077,5.34483909606934,0.417703211307526,0.607871890068054,0.0,0.561092436313629,20.7270412445068,3.19776630401611,0.490369111299515,0.0
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,5.91499996185303,-0.282930165529251,0.946699976921082,0.0,0.167705103754997,-0.218888372182846,3.5,2.0,0.0,0.0,1196.32421875,2.0,18.0,0.0,1334.7373046875,0.111111111938953,0.606493055820465,0.0,0.335050463676453,1663.29089355469,0.0,-0.121891334652901,1519.1923828125,0.117851130664349,394.0,0.0,1155.04479980469,0.0,1.39616239070892,8.0,0.444444447755814,1.9997581243515,0.333333343267441,0.0,1.0,2.49206042289734,0.0,0.0,0.0,1.58054578304291,0.0,0.0,0.0,10.3172674179077,2.04629731178284,223.0,0.579268276691437,0.0912870913743973,6.41568565368652,2.25974726676941,72.0,0.0787234753370285,814.059997558594,0.0,5.22879409790039,29.5244197845459,0.0,3.9660632610321,10.5102252960205,0.0,0.0,23.6123294830322,0.0,2.90135836601257,7.36017322540283,1.93110454082489,6.1151123046875,35.8535461425781,8.0,0.0,0.97795855998993,4.88443088531494,82.3300018310547,31.5990962982178,0.0,0.599136173725128,0.0,7.8177809715271,3.84427785873413,0.0,27.5719432830811,0.0,0.800000011920929,2.74635624885559,2.94460463523865,0.20412415266037,0.721074879169464,0.0,0.516918659210205,11.484375,1.40857458114624,0.131094351410866,0.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,2.25,-0.000482969044242054,0.0,1.0,0.0,-0.000239547895034775,4.0,0.0,0.0,0.0,186.856338500977,0.0,2.0,0.0,163.763259887695,0.0,0.40824830532074,0.0,-7.99172357801581e-06,144.089981079102,0.0,0.0,59.185001373291,0.0,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.333333343267441,0.0,0.0,1.14471423625946,1.0,0.0,1.88988161087036,0.0,2.38110160827637,0.144337564706802,0.0,0.0,0.0,3.49156379699707,0.0,19.0,0.597601294517517,0.0,1.55047678947449,0.0,16.0,0.0,124.0,0.0,1.05047678947449,5.0,0.0,0.348461717367172,4.28445720672607,0.0,1.0,4.0,2.0,0.0,2.27005553245544,0.0,1.80209517478943,4.0,1.0,0.0,0.0,0.81649661064148,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,1.0,0.0,0.0,0.20412415266037,0.0,0.00146101729478687,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,6.06374979019165,-0.375443369150162,2.65693283081055,1.0,0.706518411636353,-0.013576808385551,2.80612254142761,1.0,0.0,3.0,1618.41186523438,2.0,46.0,0.0,1959.95495605469,0.200000002980232,2.87230467796326,2.0,-0.0446508452296257,2959.74145507812,0.288675129413605,-0.0186759848147631,3046.30200195312,2.18678307533264,993.0,0.0,2827.59301757812,0.0,8.25269508361816,4.0,0.375,11.2403783798218,0.0,0.908560276031494,3.0,14.3357944488525,2.3812210559845,5.68821859359741,4.92707490921021,3.62115693092346,0.0,0.127240225672722,0.0,13.6124620437622,4.28412199020386,330.0,0.771810114383698,0.225366085767746,7.91417598724365,4.32974195480347,130.0,0.301487296819687,1798.06994628906,1.48674774169922,7.00038242340088,28.0068016052246,2.16654777526855,5.6314845085144,16.9911994934082,2.0,3.0,28.1552925109863,2.0,3.52458190917969,10.6587209701538,2.02473974227905,10.9357242584229,46.530876159668,6.0,0.0,1.29426538944244,9.97908401489258,96.3000030517578,55.6848983764648,0.19245009124279,0.875118315219879,0.0,4.13085174560547,6.97664308547974,3.0,53.1272735595703,1.0,0.600000023841858,9.94646644592285,4.65696096420288,0.383276641368866,1.50612664222717,0.120451420545578,0.828177630901337,17.8111991882324,3.45383548736572,0.594116032123566,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.93877553939819,-0.00777870789170265,0.111111111938953,3.0,0.131445854902267,-0.00169519090559334,1.75,0.0,0.0,0.0,575.280090332031,0.0,13.0,2.0,632.276123046875,0.0,0.942809045314789,0.0,0.000671955232974142,832.702697753906,0.0,0.0014538960531354,699.80517578125,0.333333343267441,111.0,1.0,288.913543701172,0.0,2.15380668640137,0.0,0.400000005960464,2.17273211479187,0.0,0.766309440135956,0.0,3.37359476089478,2.44948983192444,3.30192732810974,5.42161178588867,1.01162731647491,4.0,0.0,0.0,6.73205089569092,0.882540822029114,80.0,0.509430050849915,0.020833333954215,3.44337558746338,1.17420744895935,48.0,0.0745281279087067,439.010009765625,0.0,2.79305505752563,10.3599882125854,0.0,1.88237142562866,7.72361469268799,0.0,3.0,10.1661853790283,0.0,0.982852399349213,4.60906076431274,0.630813658237457,4.380539894104,14.3323707580566,3.0,0.0,0.205973982810974,3.42994904518127,26.0200004577637,13.498556137085,0.0,0.0328614637255669,0.0,0.333333343267441,2.10210156440735,0.0,6.33237028121948,0.0,0.666666686534882,5.65685415267944,1.57683420181274,0.0555555559694767,0.516346037387848,0.0,0.0189050417393446,8.10000038146973,0.601579308509827,0.222222223877907,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,3.20000004768372,-0.149724051356316,0.0,0.0,0.0,0.0409824810922146,5.33333349227905,0.0,0.0,0.0,146.111511230469,1.0,3.0,0.0,129.773406982422,0.0,0.40824830532074,1.0,-0.0115832202136517,118.43172454834,0.0,-0.00462126126512885,70.2119369506836,0.0,32.0,0.0,38.9798126220703,0.0,0.288675129413605,0.0,0.5,0.288675129413605,0.0,0.25,1.0,0.0,1.15470051765442,0.0,1.15470051765442,0.0481125228106976,0.0,0.0,0.0,3.60095357894897,0.0340206921100616,31.0,0.983563959598541,0.0,1.55219888687134,0.0,20.0,0.0,91.0199966430664,0.0,0.776099443435669,7.54893827438354,0.5,0.249296993017197,4.99156379699707,0.0,1.0,5.99627590179443,3.0,0.117354027926922,2.77005553245544,0.0,2.18252205848694,6.77074480056763,1.0,0.0,0.0,0.866025388240814,26.2999992370605,3.33209204673767,0.0,0.0,0.0,0.0,0.577350258827209,0.0,2.33209204673767,1.0,1.0,0.5,0.0,0.0,0.0833333358168602,0.0,0.249892115592957,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,6.45333337783813,-0.352232396602631,0.0,0.0,0.0,-0.24138905107975,8.33333301544189,1.0,0.0,0.0,444.532653808594,0.0,12.0,0.0,467.885620117188,0.0,1.42886900901794,3.0,0.63241720199585,549.9990234375,0.0,-0.122904643416405,473.473083496094,0.0,270.0,0.0,470.404693603516,0.0,1.06066012382507,3.0,0.5,1.9112309217453,0.0,0.0,3.0,1.74740028381348,0.0,0.75,0.0,0.323773354291916,0.0,0.0,0.0,6.6349196434021,0.44395050406456,114.0,0.758642256259918,0.0,3.29253625869751,0.307429105043411,54.0,0.0,285.070007324219,3.1143274307251,2.32637763023376,18.0068016052246,0.0,1.07660162448883,10.430721282959,3.0,0.0,14.4911079406738,3.0,0.741566359996796,5.9135913848877,0.286930650472641,5.75467252731323,19.8145141601562,3.0,0.0,0.122729115188122,2.41421365737915,115.139999389648,15.3207960128784,0.0,0.0,0.0,1.5,2.28867506980896,0.0,18.9851036071777,0.0,1.0,4.32674884796143,1.15470051765442,0.0,0.351763039827347,0.0,0.722767889499664,13.0,1.15470051765442,0.0,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,3.78559994697571,-0.166849657893181,2.10218954086304,0.0,0.139915004372597,0.0874186158180237,1.6457142829895,1.0,0.0,5.0,1100.97204589844,0.0,24.0,0.0,1327.65844726562,0.0,1.09929239749908,0.0,-0.0502743944525719,1949.24035644531,0.0,0.00845868326723576,1782.12927246094,0.275377541780472,327.0,0.0,1265.52514648438,2.0,2.64564681053162,5.0,0.428571432828903,4.39823865890503,0.0,0.0,1.0,6.58242130279541,1.34123075008392,4.32963848114014,1.74706780910492,1.55711317062378,0.0,0.0430331490933895,0.0,9.29214859008789,2.4375958442688,179.0,0.83293479681015,0.20159113407135,6.112717628479,3.32194495201111,84.0,0.365496009588242,1159.0400390625,0.0,5.18173933029175,16.4399528503418,0.0,4.12279510498047,10.4138488769531,0.0,1.0,18.3294811248779,1.0,3.3086109161377,7.25402021408081,2.57244825363159,6.81375741958618,27.5756320953369,4.0,0.333333343267441,1.60819208621979,5.91291666030884,53.7000007629395,26.5203971862793,0.078567422926426,1.0239018201828,1.0,3.50243234634399,5.11854648590088,4.0,19.3570995330811,0.0,0.75,9.28120708465576,4.41153478622437,0.348110347986221,0.696422219276428,0.0,0.229020684957504,10.1730108261108,3.02995777130127,0.713029801845551,0.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,4.0,-0.170959129929543,0.0,0.0,0.0,-0.0284761376678944,5.53086423873901,1.0,0.0,0.0,236.260955810547,0.0,9.0,0.0,240.695129394531,0.0,1.76478433609009,1.0,0.0863198786973953,275.309051513672,0.353553384542465,-0.113425940275192,212.915939331055,0.0,126.0,0.0,159.336212158203,0.0,1.12268280982971,2.0,0.400000005960464,1.78458404541016,0.0,0.0,0.0,2.07325911521912,1.15470051765442,0.0,0.0,0.258587926626205,0.0,0.0,1.0,5.35078239440918,0.254689574241638,72.0,0.601679384708405,0.0,2.64263653755188,0.171411111950874,42.0,0.0,166.059997558594,0.0,1.67761838436127,16.0005779266357,0.0,0.842296600341797,8.19867038726807,0.0,1.0,11.9911794662476,0.0,0.405357450246811,4.49251174926758,0.159505814313889,4.44730615615845,19.4696941375732,4.0,0.0,0.0,2.05574822425842,32.6699981689453,12.530517578125,0.0,0.0,1.0,0.5,1.44337570667267,0.0,13.9435024261475,0.0,0.666666686534882,0.0,0.866025388240814,0.0,0.278520345687866,0.0190900880843401,0.343220502138138,10.0,0.0,0.0,
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,5.625,-0.144698187708855,0.272165536880493,0.0,0.0,-0.0191472489386797,7.90123462677002,1.0,0.0,2.0,397.461730957031,0.0,9.0,0.0,398.048126220703,0.0,1.10517168045044,1.0,0.0491924658417702,438.204193115234,0.0,-0.226598292589188,345.830230712891,0.0,184.0,0.0,306.242279052734,0.0,0.89516818523407,2.0,0.428571432828903,1.13807117938995,0.0,0.5,2.0,1.10848152637482,0.894427180290222,0.333333343267441,0.942809045314789,0.227266326546669,0.0,0.0,1.0,6.61131620407104,0.248860046267509,109.0,0.826529085636139,0.0,3.17647862434387,0.179323434829712,44.0,0.0,374.049987792969,0.814325273036957,2.25717997550964,14.0433835983276,0.0,0.877904295921326,8.85337162017822,2.0,2.0,11.8548192977905,2.0,0.499600201845169,5.01974439620972,0.220643550157547,4.7059178352356,14.9889516830444,0.0,0.0,0.0713865458965302,2.11058974266052,73.129997253418,10.8821125030518,0.0,0.0427730940282345,1.0,1.0,1.54044008255005,0.0,10.9928302764893,0.0,0.75,2.82842707633972,0.872779250144958,0.0,0.335260391235352,0.0,0.359595775604248,11.0,0.272165536880493,0.0,0.0
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,9.20918369293213,-0.349193751811981,1.36354494094849,0.0,0.0,0.0281930826604366,9.58579921722412,1.0,0.0,4.0,964.361877441406,0.0,21.0,0.0,1051.25830078125,0.0,2.66583180427551,0.0,0.115501619875431,1306.33959960938,0.353553384542465,-0.260361552238464,1065.79455566406,0.0,1197.0,0.0,1032.16345214844,2.0,2.19603204727173,7.0,0.5,2.64943552017212,0.0,0.0,3.0,3.03774213790894,0.0,0.598408460617065,0.0,0.543943524360657,0.0,0.0559016987681389,1.0,11.4252815246582,0.640296638011932,444.0,0.540166974067688,0.0645284727215767,6.50804281234741,0.551119387149811,98.0,0.0581285208463669,1180.09997558594,0.0,4.6284875869751,28.4405288696289,0.0,2.70034766197205,15.8804693222046,1.0,0.0,24.9331035614014,2.0,1.7373263835907,9.75983905792236,1.01635885238647,9.66361618041992,38.0726661682129,4.0,1.19055080413818,0.560745537281036,5.41651582717896,107.589996337891,25.7217102050781,0.117851130664349,0.362473607063293,1.21644043922424,6.35985279083252,4.00667381286621,0.0,25.2930908203125,0.0,1.0,5.5662636756897,2.9625608921051,0.16666667163372,0.504339337348938,0.0190900880843401,0.617892742156982,19.0476188659668,1.67722547054291,0.165963649749756,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.93877553939819,-0.0175785459578037,0.111111111938953,6.0,0.0731925070285797,-0.0557856149971485,1.75,,,0.0,646.325500488281,,13.0,2.0,719.2841796875,0.0,0.952529728412628,,-0.0263081453740597,932.21142578125,0.0,0.000335392367560416,777.693481445312,0.272165536880493,110.0,0.0,346.188537597656,,2.00613451004028,0.0,0.400000005960464,2.69851565361023,0.0,0.0,0.0,3.27736973762512,0.0,3.53277564048767,0.0,0.854016959667206,4.0,0.0,,7.00359439849854,1.26715743541718,76.0,0.565333485603333,0.020833333954215,3.57914757728577,1.17672204971313,48.0,0.0801852867007256,79.0400009155273,0.0,2.9688777923584,33.9127311706543,0.0,1.77611458301544,7.72361469268799,,0.0,16.1873035430908,0.0,1.35156226158142,4.60906076431274,0.493614852428436,4.39026069641113,26.3746089935303,0.0,0.0,0.306730449199677,3.34344482421875,20.2299995422363,31.2385787963867,0.0,0.0211288556456566,0.0,0.5,2.35571956634521,0.0,36.3255653381348,0.0,0.666666686534882,5.11154460906982,1.30466866493225,0.0555555559694767,0.572210788726807,0.0,0.150273352861404,8.10000038146973,0.69780433177948,0.222222223877907,
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,1.0,-0.147235631942749,0.0,0.0,0.0,0.0507485680282116,0.444444447755814,0.0,0.0,1.0,102.42520904541,1.0,1.0,0.0,106.721130371094,0.0,0.288675129413605,1.0,-0.0431030578911304,77.1804733276367,0.0,0.0,15.5250473022461,0.0,16.0,0.0,0.0,0.0,0.40824830532074,2.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0416666679084301,0.0,2.73071002960205,0.0,23.0,0.536478757858276,0.0,1.55047678947449,0.0,22.0,0.0,61.0200004577637,0.0,0.970470190048218,6.54893827438354,0.5,0.569235920906067,3.69867062568665,0.0,0.0,5.99627590179443,1.0,0.0833333358168602,2.3938467502594,0.0,2.03607535362244,5.43865299224854,1.0,0.0,0.0,1.39384686946869,26.2999992370605,1.33209192752838,0.20412415266037,0.0,0.0,1.0,0.40824830532074,0.0,0.0,0.0,0.5,1.41421353816986,0.0,0.0,0.0589255653321743,0.0,0.279180258512497,3.20000004768372,0.0,0.0,0.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,3.78559994697571,-0.0837952494621277,2.17685413360596,5.0,0.1385707706213,0.0525456219911575,1.6457142829895,0.0,0.0,1.0,1085.28540039062,0.0,24.0,4.0,1308.25805664062,0.0,1.07690334320068,0.0,-0.041881013661623,1919.77612304688,0.0,0.0148289557546377,1743.04187011719,0.358304977416992,330.0,0.0,1192.01025390625,2.0,2.82085967063904,1.0,0.428571432828903,4.25422382354736,0.0,0.0,1.0,6.35921239852905,1.04397451877594,7.24288654327393,2.14426136016846,1.39522325992584,2.0,0.0416666679084301,0.0,8.74855899810791,1.92890560626984,186.0,0.846901714801788,0.160207107663155,5.45923089981079,2.49486064910889,84.0,0.256880134344101,814.030029296875,0.0,4.51051473617554,16.079963684082,0.0,3.4849259853363,10.4138488769531,0.0,1.0,17.8309268951416,1.0,2.60773539543152,7.25402021408081,1.95710909366608,6.79400014877319,26.7170867919922,2.0,0.5,1.14622843265533,6.01870203018188,,25.8280372619629,0.078567422926426,0.696501433849335,0.0,4.50879764556885,5.01561307907104,3.0,18.1909141540527,0.0,0.75,10.8201303482056,4.33038425445557,0.361111104488373,0.632979512214661,0.0,0.128570348024368,10.1730108261108,3.0003650188446,0.667927622795105,0.0
+InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,5.080078125,-0.12129382789135,2.22371411323547,7.0,0.284488052129745,-0.0056201908737421,2.49215793609619,0.0,0.0,0.0,1257.82116699219,0.0,32.0,5.0,1511.96179199219,0.0,2.02133393287659,0.0,0.0194474253803492,2244.71923828125,0.16666667163372,-0.00104729842860252,2122.68774414062,0.836019217967987,683.0,0.0,1499.576171875,0.0,4.78787231445312,0.0,0.5,6.47844696044922,0.0,0.5,1.0,8.81505870819092,2.08794903755188,4.84204006195068,3.40380263328552,1.94040560722351,5.0,0.0279508493840694,1.0,10.6228189468384,2.21842908859253,318.0,0.90923273563385,0.14139948785305,5.94035816192627,2.43403148651123,106.0,0.20923838019371,814.049987792969,0.100000001490116,5.06911087036133,21.6289024353027,0.0,3.40149879455566,13.6209554672241,2.0,2.0,22.6889133453369,2.0,2.14695405960083,8.98120021820068,1.47218537330627,8.91777420043945,35.1005973815918,2.0,0.863054394721985,0.81442254781723,7.64322423934937,77.5400009155273,35.7095947265625,0.0680413842201233,0.46329864859581,0.0,3.76916909217834,5.76789236068726,0.0,23.8272018432617,0.0,1.0,11.6942844390869,4.83702182769775,0.451723903417587,1.14233660697937,0.125,0.263081818819046,13.9591836929321,3.29300928115845,0.84148120880127,0.0
+InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,6.25,-0.116196513175964,4.43084764480591,5.0,1.0276038646698,-0.193211480975151,2.48601984977722,0.0,0.0,6.0,2335.2333984375,0.0,59.0,0.0,2967.90405273438,0.0,3.17036509513855,2.0,0.0700110420584679,4843.1376953125,0.321975260972977,0.0207771603018045,5443.4951171875,1.78144609928131,1425.0,0.0,4626.8662109375,0.0,8.85081577301025,6.0,0.5,15.5307750701904,0.0,0.16666667163372,3.0,23.1628379821777,4.4391918182373,6.86643552780151,3.99719643592834,5.72290229797363,0.0,0.0721687823534012,0.0,15.4422302246094,9.73078632354736,496.0,0.83164131641388,0.33823236823082,9.66062450408936,13.3864507675171,154.0,0.772049725055695,2599.05004882812,1.6427845954895,9.19195461273193,29.8723449707031,0.0,8.25270652770996,18.9054126739502,3.0,2.0,30.6604595184326,0.0,6.91933345794678,12.1705045700073,5.22617816925049,12.3200855255127,51.3209190368652,3.0,0.0,3.84146618843079,11.5402040481567,94.8300018310547,64.8661346435547,0.0721687823534012,2.76368594169617,0.0,9.15236949920654,9.71610736846924,4.0,60.4200325012207,3.0,1.0,20.1967220306396,7.8193325996399,0.42502373456955,2.16621994972229,0.224923878908157,0.522666752338409,19.3222351074219,5.81146240234375,1.11664521694183,0.0
+InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,5.78000020980835,-0.155013367533684,2.19343996047974,7.0,0.107262946665287,0.0737217962741852,2.88000011444092,0.0,1.0,1.0,1356.65380859375,0.0,29.0,4.0,1621.06530761719,0.0,1.3717850446701,2.0,-0.0291728228330612,2288.08251953125,0.0,-0.0663832873106003,2099.146484375,0.414266437292099,701.0,0.0,1744.9150390625,0.0,3.28471231460571,1.0,0.5,4.77707195281982,0.0,0.0,2.0,6.46119165420532,0.0,6.07259321212769,0.0,1.38852727413177,2.0,0.102062076330185,0.0,10.424334526062,1.71969139575958,318.0,0.952752768993378,0.148484319448471,6.33429670333862,1.83527803421021,102.0,0.181132480502129,499.070007324219,0.595275402069092,5.07208108901978,28.5311241149902,0.0,3.86295175552368,13.4054126739502,1.0,0.0,26.6095199584961,3.0,2.70886492729187,9.14786720275879,1.7320464849472,8.49438858032227,40.8041305541992,0.0,0.5,1.03120076656342,7.10202932357788,118.680000305176,41.4958534240723,0.117851130664349,0.591856837272644,0.400000005960464,4.70643424987793,5.88682413101196,0.0,32.5471611022949,1.0,1.0,11.3806419372559,4.59363174438477,0.274971663951874,0.658393144607544,0.0,0.281095534563065,13.9591836929321,3.30791139602661,0.544827580451965,0.0
+InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,7.70914125442505,-0.262556284666061,3.43117141723633,7.0,0.11977531015873,-0.0298000331968069,3.75887584686279,1.0,1.0,1.0,1802.4521484375,1.0,38.0,4.0,2171.34350585938,0.0,1.43883216381073,2.0,0.108117580413818,3101.12280273438,0.0,-0.129957720637321,3071.43969726562,0.441638320684433,1290.0,0.0,2867.53491210938,0.0,3.68395328521729,5.0,0.454545468091965,5.64471054077148,0.142857149243355,0.0,2.0,8.19163990020752,0.0,6.07259321212769,0.0,1.58810973167419,2.0,0.102062076330185,0.0,13.530873298645,2.07134246826172,454.0,0.804021954536438,0.182595908641815,8.37937355041504,2.33332943916321,130.0,0.181140303611755,1212.07995605469,0.5,6.44461059570312,33.89111328125,0.181818187236786,4.9187331199646,16.5182971954346,0.0,0.0,33.4401702880859,3.0,3.48682379722595,11.7203464508057,2.30371904373169,10.5790491104126,49.4412994384766,4.0,0.5,1.33746612071991,9.07678031921387,112.309997558594,50.8839721679688,0.117851130664349,0.84205812215805,1.06365919113159,10.957688331604,7.6777491569519,0.0,43.5204277038574,1.0,0.833333313465118,16.6691360473633,6.41850185394287,0.377033710479736,0.720680296421051,0.0,0.477977275848389,17.4156379699707,4.60254621505737,0.580272614955902,0.0
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,2.25,-0.089219331741333,0.0,0.0,0.0,-0.0849447548389435,4.0,0.0,0.0,0.0,96.9404983520508,0.0,2.0,0.0,84.3220977783203,0.0,0.40824830532074,1.0,0.049066536128521,72.0672760009766,0.0,0.0,30.919132232666,0.0,18.0,1.0,0.0,0.0,0.40824830532074,1.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0372678004205227,0.0,0.0,0.0,2.63991904258728,0.0,19.0,0.468703866004944,0.0,1.18953263759613,0.0,16.0,0.0,61.0299987792969,0.5,0.597862660884857,6.90892601013184,0.0,0.174620419740677,4.28445720672607,1.0,0.0,4.8303689956665,1.0,0.0,2.27005553245544,0.0,1.80209517478943,5.60483837127686,1.0,0.0,0.0,0.81649661064148,63.3199996948242,3.10693192481995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0645497217774391,0.0,0.25019508600235,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.93877553939819,-0.136895745992661,0.111111111938953,0.0,0.0884900167584419,-0.0305178519338369,1.55017304420471,0.0,1.0,0.0,393.573913574219,0.0,12.0,1.0,440.985931396484,0.0,0.897568464279175,2.0,0.0779091194272041,589.127807617188,0.0,-0.0146015724167228,414.143920898438,0.350732952356339,112.0,0.0,175.712432861328,0.0,2.12537145614624,0.0,0.400000005960464,2.80400538444519,0.5,0.333333343267441,0.0,2.82290863990784,0.666666686534882,0.5,2.14913988113403,0.681834280490875,2.0,0.0288675129413605,0.0,5.73548746109009,0.65086829662323,75.0,0.815289437770844,0.0706449747085571,2.7536633014679,0.472391486167908,48.0,0.0652283281087875,234.050003051758,0.5,1.97973811626434,12.6289024353027,0.0,1.38297247886658,7.72361469268799,0.0,2.0,12.1040439605713,3.0,0.65975022315979,4.6258978843689,0.252809941768646,4.32162237167358,16.9895553588867,1.0,0.0,0.0864295363426208,3.38456106185913,63.6399993896484,14.62965965271,0.096225045621395,0.0105409258976579,0.81649661064148,0.0,2.34356737136841,0.0,9.60148525238037,0.0,0.666666686534882,1.41421353816986,1.16404354572296,0.248005643486977,0.306806236505508,0.0,0.240893259644508,8.10000038146973,0.566452920436859,0.318447262048721,0.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,2.22222232818604,0.0640422403812408,6.01158380508423,0.0,7.32742929458618,-0.113140396773815,0.473372787237167,0.0,0.0,2.0,3737.89013671875,0.0,70.0,0.0,5521.00732421875,0.0,4.779700756073,0.0,-0.516125321388245,10761.94140625,0.716506361961365,0.098790593445301,11185.0244140625,5.76606512069702,612.0,0.0,5540.1494140625,0.0,17.9416656494141,0.0,0.5,37.7298583984375,0.0,0.0,0.0,74.986930847168,0.0,0.0,0.0,21.6349868774414,0.0,0.937809228897095,0.0,17.550178527832,46.4662895202637,218.0,0.686536431312561,3.85983943939209,9.85243892669678,95.3409118652344,164.0,12.4850835800171,256.109985351562,0.0,13.0620403289795,105.840286254883,0.0,15.9948968887329,16.0773506164551,0.0,0.0,46.4691123962402,0.0,14.6378126144409,9.1160249710083,13.1021499633789,11.7900638580322,125.025894165039,0.0,0.0,10.4271688461304,13.9834394454956,0.0,277.422973632812,0.875347077846527,7.06581735610962,0.0,0.0,12.7873115539551,1.0,257.476348876953,0.0,1.0,0.0,11.3360023498535,3.41489005088806,5.49936676025391,0.850397050380707,0.537679433822632,13.4399995803833,8.92353630065918,10.5035638809204,11.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,2.25,-0.041026946157217,0.0,0.0,0.0,0.0393256060779095,4.0,1.0,0.0,0.0,103.42862701416,0.0,2.0,0.0,89.8000946044922,0.0,0.40824830532074,1.0,-0.0309791192412376,79.2500381469727,0.0,0.0,27.2843933105469,0.0,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.333333343267441,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0816496610641479,0.0,0.0,1.0,3.30267548561096,0.0,19.0,0.953506112098694,0.0,1.27700138092041,0.0,16.0,0.0,80.0299987792969,0.0,0.928863227367401,6.49444532394409,0.0,0.163299322128296,4.28445720672607,0.0,2.0,5.24582433700562,0.0,0.0,2.27005553245544,0.0,1.80209517478943,4.88583660125732,0.0,0.0,0.0,0.81649661064148,32.6699981689453,2.66418385505676,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.200000002980232,0.0,0.0653609186410904,5.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,3.59999990463257,-0.364858984947205,0.0,0.0,0.508888065814972,0.480397492647171,1.9753086566925,3.0,0.0,0.0,448.139801025391,0.0,18.0,0.0,479.096496582031,0.0,1.46225047111511,1.0,-0.39861935377121,650.635986328125,0.096225045621395,0.117924742400646,650.445617675781,1.28867518901825,142.0,0.0,379.755004882812,0.0,4.44337558746338,0.0,0.5,5.73205089569092,1.5,4.30761861801147,0.0,3.65470051765442,0.0,0.0,0.0,2.19077062606812,0.0,0.0,0.0,8.42104530334473,3.13577365875244,62.0,0.801928579807281,0.0,3.85773015022278,1.7806499004364,50.0,0.0,674.049987792969,0.0,3.91284251213074,18.504846572876,0.0,2.34598922729492,9.23205089569092,0.0,6.0,19.4545764923096,0.0,1.61077451705933,4.83012723922729,0.0,4.83012723922729,27.213399887085,0.0,0.0,0.0,3.73205089569092,36.5999984741211,21.9867744445801,0.0,0.0,0.0,0.0,2.0,0.0,12.0,0.0,1.0,0.0,0.0,0.0,1.12487936019897,0.0245071537792683,0.330312192440033,11.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,5.02422142028809,-0.17573007941246,0.634585499763489,0.0,0.0382757559418678,-0.0160318668931723,3.32409977912903,1.0,0.0,1.0,606.211242675781,0.0,14.0,0.0,666.310424804688,0.0,1.04433107376099,1.0,-0.118189662694931,847.530395507812,0.0,0.0720535889267921,654.327941894531,0.20412415266037,262.0,1.0,554.610595703125,2.0,1.72744655609131,1.0,0.428571432828903,2.33629703521729,0.0,0.5,1.0,2.44317555427551,0.333333343267441,2.38110160827637,1.21644043922424,0.543313920497894,0.0,0.0589255653321743,2.0,7.68904685974121,0.594139099121094,143.0,0.967833578586578,0.0558150969445705,3.95189094543457,0.425063639879227,60.0,0.0539997443556786,573.070007324219,0.0,2.96202850341797,15.9343976974487,0.0,1.61036562919617,9.8449354171753,0.0,2.0,15.3815498352051,1.0,1.02552545070648,6.10906076431274,0.456179112195969,5.57005214691162,20.2950038909912,1.0,2.62074136734009,0.225328728556633,3.68898367881775,17.0699996948242,17.2950038909912,0.117851130664349,0.0981440246105194,1.59054148197174,0.0,2.84900808334351,2.0,16.5437164306641,0.0,0.75,1.31037068367004,1.74382984638214,0.151374712586403,0.425910323858261,0.0,0.41605669260025,11.0769233703613,1.07013893127441,0.243120849132538,0.0
+InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,14.6319446563721,-0.343497186899185,6.21558332443237,5.0,1.06487166881561,-0.219470143318176,6.95155715942383,1.0,0.0,14.0,3620.32958984375,1.0,85.0,4.0,4396.54541015625,0.0,3.996497631073,3.0,0.23560830950737,6668.5380859375,0.321975260972977,-0.0485673546791077,7427.69482421875,1.86477935314178,8301.0,0.0,6595.490234375,0.0,10.575098991394,13.0,0.5,17.9087390899658,0.0,0.16666667163372,4.0,26.2441005706787,5.09344291687012,8.10690975189209,4.04143524169922,6.50152826309204,2.0,0.0721687823534012,0.0,27.2856616973877,10.8333721160889,1757.0,0.8490149974823,0.366010159254074,17.0294246673584,14.6406936645508,240.0,0.80411422252655,6757.08984375,1.43938672542572,14.3354663848877,64.4323120117188,1.09162104129791,11.668119430542,31.7000961303711,2.0,2.0,54.7266731262207,1.0,9.41854858398438,20.9625301361084,6.94144344329834,19.643497467041,81.3277893066406,7.0,0.0,4.91856336593628,17.206615447998,104.139999389648,97.0793228149414,0.0721687823534012,3.38395380973816,0.0,0.0,14.3236303329468,4.0,96.721534729004,3.0,1.0,31.6506214141846,11.5602998733521,0.508357048034668,2.52933573722839,0.224923878908157,0.893446266651154,35.3107643127441,8.4569091796875,1.22368335723877,2.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.67999982833862,-0.0217668302357197,0.438459068536758,4.0,0.302450954914093,-0.0224696286022663,2.02040815353394,0.0,0.0,0.0,1059.82678222656,0.0,25.0,0.0,1238.884765625,0.0,1.04196584224701,0.0,-0.168950691819191,1739.90417480469,0.0,0.0194336883723736,1806.13317871094,0.536491930484772,272.0,0.0,1119.21826171875,0.0,3.33378648757935,0.0,0.333333343267441,5.4429349899292,0.0,0.0,0.0,7.34114503860474,0.0,9.1254653930664,0.0,1.95765221118927,6.0,0.0,0.0,9.4300012588501,2.62753510475159,132.0,0.576616287231445,0.015625,4.71500062942505,3.17249298095703,68.0,0.0864933356642723,14.0600004196167,0.0,3.74139356613159,45.5709915161133,0.0,3.1923041343689,10.8783149719238,0.0,0.0,22.1393203735352,0.0,1.89992594718933,6.54011106491089,0.88941341638565,5.58067274093628,35.9462699890137,0.0,0.0,0.434356480836868,5.30288314819336,47.5800018310547,64.5110931396484,0.0,0.11242251843214,0.0,0.25,4.02093982696533,0.0,65.2825164794922,0.0,0.5,5.24148273468018,2.23224329948425,0.0370370373129845,0.691946685314178,0.0,0.327585756778717,12.0714282989502,1.30823826789856,0.200526431202888,4.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,5.625,-0.0617987066507339,0.0,0.0,0.0,-0.0687946006655693,6.40000009536743,1.0,0.0,2.0,407.586578369141,0.0,10.0,0.0,416.618988037109,0.0,1.0206207036972,1.0,0.0711429193615913,466.690612792969,0.0,-0.0753641799092293,382.606018066406,0.0,172.0,0.0,350.302978515625,0.0,0.9112309217453,2.0,0.5,1.44181478023529,0.0,0.16666667163372,0.0,1.50505578517914,1.41421353816986,0.25,1.78885436058044,0.319594204425812,0.0,0.0,1.0,6.76601696014404,0.436083346605301,92.0,0.649043023586273,0.0,3.50262451171875,0.312823891639709,44.0,0.0,466.049987792969,0.56462162733078,2.65129017829895,14.0433835983276,0.0,1.0654159784317,8.85337162017822,2.0,2.0,11.910008430481,0.0,0.751200199127197,5.05774927139282,0.31221878528595,4.533371925354,14.5465745925903,4.0,0.0,0.156109392642975,2.18682599067688,73.129997253418,12.4358568191528,0.0,0.0,1.0,0.5,1.76289176940918,2.0,13.7676706314087,0.0,1.0,2.30940103530884,1.05156683921814,0.0,0.465148359537125,0.0,0.231049239635468,11.0,0.38490018248558,0.0,0.0
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,3.78559994697571,-0.00506223505362868,2.24770522117615,5.0,0.0984654203057289,-0.0196422412991524,1.55555558204651,0.0,1.0,3.0,967.853759765625,0.0,25.0,2.0,1185.08459472656,0.0,1.04994332790375,2.0,-0.00350326765328646,1754.79528808594,0.0,-0.00234738457947969,1629.07995605469,0.348110347986221,317.0,0.0,1168.42150878906,0.0,2.71277952194214,3.0,0.5,4.74967050552368,0.0,0.0,0.0,6.65723514556885,0.0,6.08364343643188,0.0,1.08164691925049,4.0,0.0625,0.0,8.06467533111572,1.71307837963104,164.0,0.723794162273407,0.148308381438255,4.95056247711182,2.01303863525391,84.0,0.219811335206032,574.030029296875,0.5,3.84061884880066,16.9089260101318,0.0,3.05057907104492,10.4138488769531,0.0,0.0,18.2731170654297,0.0,2.39064002037048,7.2708568572998,1.63413548469543,6.75483989715576,26.7710227966309,0.0,0.0,0.999377191066742,5.88070917129517,34.1399993896484,26.8269233703613,0.096225045621395,0.612310349941254,0.0,7.9133334159851,5.32672452926636,1.0,23.4911079406738,2.0,1.0,15.7143325805664,4.28990125656128,0.315235257148743,0.440610438585281,0.0,0.0636431500315666,10.1730108261108,3.15757918357849,0.563661098480225,0.0
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,7.63888883590698,-0.197442963719368,0.201184466481209,0.0,0.0141421351581812,0.0642147287726402,5.32544374465942,1.0,0.0,0.0,456.827606201172,0.0,13.0,0.0,463.085052490234,0.0,0.402368932962418,1.0,3.78514705516864e-05,498.934692382812,0.0,-0.174739584326744,484.420928955078,0.117851130664349,226.0,0.0,398.725006103516,0.0,1.06903564929962,4.0,0.5,1.44280898571014,0.0,0.0,1.0,1.40829122066498,0.0,0.0,0.0,0.225358620285988,0.0,0.0,2.0,7.1066370010376,0.225064158439636,129.0,0.578574657440186,0.0,3.80386161804199,0.178404599428177,46.0,0.0,309.070007324219,0.646330416202545,2.1770658493042,23.1161251068115,0.0,1.14799833297729,9.39734077453613,2.0,0.0,15.1941165924072,0.0,0.580456912517548,5.75674867630005,0.282349407672882,4.07651567459106,16.9689559936523,4.0,0.333333343267441,0.11538390815258,3.00160050392151,85.4899978637695,18.7361164093018,0.0,0.0498786605894566,1.41421353816986,2.06597971916199,2.02360343933105,0.0,17.660062789917,0.0,1.0,1.63299322128296,1.17846834659576,0.0,0.115432038903236,0.0,0.361013442277908,12.0,0.392258912324905,0.0,1.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,3.20000004768372,-0.215733915567398,0.0,0.0,0.0,0.121631443500519,5.33333349227905,0.0,0.0,0.0,139.028106689453,1.0,3.0,0.0,124.140464782715,0.0,0.40824830532074,0.0,-0.0234279092401266,112.48445892334,0.0,-0.00818125810474157,67.5381774902344,0.0,32.0,0.0,37.2463722229004,0.0,0.288675129413605,1.0,0.5,0.288675129413605,0.0,0.0,1.0,0.0,1.0,0.0,0.333333343267441,0.0322748608887196,0.0,0.0,0.0,3.56256866455078,0.0322748608887196,31.0,0.56314617395401,0.0,1.67351281642914,0.0,20.0,0.0,114.029998779297,0.0,0.738165259361267,7.90892601013184,0.5,0.281056076288223,4.99156379699707,1.0,1.0,6.16246128082275,0.0,0.136718511581421,2.77005553245544,0.0,2.18252205848694,7.21349287033081,2.0,0.0,0.0,0.866025388240814,53.310001373291,3.49827718734741,0.0,0.0,0.0,0.0,0.577350258827209,0.0,2.49827718734741,0.0,1.0,0.5,0.0,0.0,0.0456435456871986,0.0,0.251423269510269,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,1.0,-0.0814744234085083,0.0,0.0,0.0,-0.00539234094321728,0.639999985694885,0.0,0.0,2.0,135.374816894531,1.0,2.0,0.0,138.872116088867,0.0,0.20412415266037,0.0,-0.000477831112220883,82.7509536743164,0.0,0.0,45.460277557373,0.0,17.0,0.0,0.0,0.0,0.20412415266037,2.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.5,0.117851130664349,0.0,0.0,0.0,3.3998122215271,0.0,25.0,0.524813115596771,0.0,2.04798078536987,0.0,22.0,0.0,149.009994506836,0.0,1.36359012126923,5.77446889877319,0.0,0.6910440325737,3.69867062568665,0.0,1.0,5.66418409347534,0.0,0.235702261328697,2.4318516254425,0.0,1.85162401199341,3.33209204673767,2.0,0.0,0.0,0.98559856414795,12.5299997329712,2.33209204673767,0.0,0.0,0.0,0.5,0.40824830532074,1.0,0.0,0.0,0.5,2.0,0.0,0.0,0.117851130664349,0.0,0.174689188599586,3.20000004768372,0.0,0.0,0.0
+InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,9.27392292022705,-0.313986122608185,2.42630624771118,6.0,0.148626267910004,-0.14299750328064,5.04166650772095,0.0,0.0,7.0,1696.92907714844,2.0,37.0,3.0,1962.47912597656,0.333333343267441,1.54731369018555,1.0,0.271440804004669,2656.654296875,0.0,-0.275226891040802,2578.22412109375,0.393634557723999,1567.0,0.0,2272.59008789062,1.0,3.80492401123047,6.0,0.5,5.63974189758301,0.0,0.0,2.0,7.31143283843994,1.52930331230164,8.46354866027832,1.52181828022003,1.75221383571625,3.0,0.144337564706802,1.0,15.6464872360229,2.43548846244812,506.0,0.866649687290192,0.124648496508598,9.4183282852173,2.45727324485779,128.0,0.174257785081863,1801.06994628906,0.0,7.37874698638916,43.4688911437988,0.365148365497589,5.28177499771118,17.8111896514893,0.0,1.0,33.2286758422852,1.0,3.83609008789062,12.0797185897827,1.99297702312469,10.6500368118286,48.5159873962402,2.0,0.25,1.20165264606476,9.04504299163818,59.9199981689453,55.266788482666,0.144337564706802,0.592748403549194,0.0,7.87924528121948,7.21736097335815,3.0,53.2008895874023,0.0,1.0,17.9404563903809,5.20992040634155,0.23814482986927,0.902124762535095,0.0,0.675301373004913,19.7530860900879,3.62571668624878,0.378629595041275,2.0
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,4.0,0.01047417614609,0.402368932962418,6.0,0.0,-0.0189683251082897,2.28571438789368,0.0,0.0,0.0,401.396759033203,0.0,11.0,4.0,435.878631591797,0.0,0.40824830532074,1.0,-0.00091782386880368,523.676513671875,0.0,-0.0146265085786581,417.347869873047,0.0,125.0,0.0,187.634796142578,1.0,0.98559856414795,0.0,0.428571432828903,1.1148077249527,0.0,0.0,0.0,1.04044008255005,0.0,0.333333343267441,0.0,0.249988168478012,2.0,0.0,1.0,5.11207675933838,0.221938207745552,100.0,0.81072610616684,0.0277777779847383,2.70115494728088,0.187363892793655,44.0,0.0263114888221025,166.039993286133,0.142857149243355,1.74996447563171,12.2689142227173,0.0,1.1018134355545,7.39734125137329,1.0,0.0,11.439302444458,0.0,0.596823811531067,4.86370325088501,0.362776964902878,3.70324802398682,13.3289251327515,0.0,0.200000002980232,0.123588941991329,3.12102699279785,61.689998626709,12.9931087493896,0.0,0.0293697491288185,0.0,3.30192732810974,2.04798078536987,0.0,7.66073846817017,0.0,0.75,5.65685415267944,1.47140455245972,0.0833333358168602,0.157868936657906,0.0,0.0554909333586693,8.10000038146973,0.902368903160095,0.117851130664349,0.0
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,3.11111116409302,-0.055682860314846,0.144337564706802,2.0,0.0,-0.0484479926526546,1.79999995231628,1.0,0.0,0.0,265.990264892578,1.0,7.0,0.0,278.521118164062,0.0,0.20412415266037,1.0,0.0549362823367119,310.947265625,0.0,-0.0238798297941685,212.722015380859,0.0,64.0,0.0,67.0353469848633,0.0,0.492799282073975,2.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.0977283865213394,0.0,0.0,1.0,4.27983808517456,0.0966604053974152,60.0,0.566416203975677,0.0304290316998959,2.31988120079041,0.0719123482704163,34.0,0.0136082759127021,140.039993286133,0.0,1.38356494903564,10.2689142227173,0.333333343267441,0.839112281799316,5.81999111175537,0.0,0.0,9.96519756317139,0.0,0.471429884433746,3.9318516254425,0.268005818128586,2.91228413581848,11.2696714401245,2.0,0.0,0.0486815720796585,2.30209517478943,41.9000015258789,8.9372091293335,0.0,0.0111111113801599,1.0,3.96540641784668,1.59538793563843,0.0,3.83036923408508,2.0,0.666666686534882,0.0,1.10517168045044,0.102062076330185,0.0577350258827209,0.0,0.147481873631477,6.125,0.348461717367172,0.0721687823534012,0.0
+InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,5.0,-5.5544118367834e-05,4.6350245475769,9.0,0.20729698240757,-0.00281117693521082,1.92627823352814,0.0,0.0,2.0,1844.74450683594,0.0,41.0,9.0,2306.74072265625,0.0,1.36056053638458,0.0,0.000320661813020706,3559.85278320312,0.0,0.00028612109599635,3717.02465820312,0.477210491895676,804.0,0.0,3124.2216796875,0.0,4.01954030990601,2.0,0.5,7.39984464645386,0.0,0.0,0.0,11.6416597366333,2.06503129005432,14.6705207824707,2.37477493286133,1.97703003883362,3.0,0.0625,0.0,12.1103658676147,3.1658251285553,364.0,0.969595849514008,0.181236639618874,7.68317461013794,4.2437629699707,126.0,0.351989060640335,1261.0,0.0,6.19606637954712,21.0,0.0,5.10177755355835,13.9743270874023,0.0,1.0,25.0,0.0,4.08301877975464,10.3264999389648,3.06801581382751,9.64627647399902,38.0,1.0,0.0,2.0545871257782,9.15354824066162,0.0,41.0,0.096225045621395,1.42765092849731,0.0,14.7317943572998,8.4356336593628,0.0,36.0,0.0,1.0,31.6515140533447,7.48173332214355,0.406472027301788,0.76678729057312,0.0,0.00472608953714371,13.4399995803833,5.74008941650391,0.912756025791168,0.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,4.88888883590698,-0.021353542804718,0.706875443458557,6.0,0.0333333350718021,0.0137566467747092,2.77777767181396,1.0,0.0,0.0,511.828674316406,0.0,15.0,4.0,564.584716796875,0.0,0.606493055820465,2.0,-0.0244550108909607,705.663391113281,0.0,-0.0171169266104698,620.398010253906,0.117851130664349,210.0,0.0,358.952758789062,0.0,1.58205497264862,0.0,0.5,1.86607563495636,0.0,0.0,0.0,1.84254634380341,1.15470051765442,0.333333343267441,0.63245552778244,0.466725438833237,2.0,0.0,2.0,6.46753835678101,0.422864824533463,138.0,0.826484978199005,0.0277777779847383,3.28094267845154,0.346078842878342,54.0,0.0248451996594667,229.050003051758,0.125,2.21294140815735,14.6289024353027,0.0,1.45126187801361,8.97469139099121,0.0,1.0,13.9654760360718,0.0,0.776368796825409,5.77438688278198,0.451580822467804,4.57458591461182,16.8826694488525,0.0,0.16666667163372,0.204993769526482,3.91745018959045,62.0999984741211,17.3254795074463,0.0,0.0797359496355057,0.894427180290222,3.30192732810974,2.49884915351868,0.0,11.9931087493896,0.0,1.0,5.65685415267944,1.73876953125,0.0833333358168602,0.249071195721626,0.0,0.08992038667202,10.0833330154419,1.1175240278244,0.107038088142872,0.0
+InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,3.74609780311584,-0.217502370476723,1.45665061473846,6.0,0.138439759612083,-0.178406208753586,1.86555624008179,3.0,0.0,0.0,1128.74523925781,0.0,29.0,0.0,1425.11242675781,0.0,1.28645730018616,2.0,0.191740557551384,1714.06115722656,0.0,0.00221714284271002,2004.92431640625,0.437474399805069,461.0,0.0,1800.02136230469,0.0,2.898118019104,3.0,0.428571432828903,5.16036033630371,0.766309440135956,0.0,5.0,8.11326122283936,0.0,6.08364343643188,0.0,1.08203196525574,0.0,0.0,0.0,9.47812843322754,1.5310800075531,217.0,0.605513274669647,0.312860637903214,6.05378532409668,1.96647226810455,102.0,0.475481152534485,817.049987792969,0.200000002980232,4.88131093978882,19.6289024353027,0.0,2.81718921661377,11.568549156189,0.0,0.0,22.1598510742188,0.0,2.12561440467834,8.25401973724365,1.43304240703583,7.90294790267944,24.3254795074463,6.0,0.0,0.812445163726807,5.72209024429321,43.1699981689453,33.3458671569824,0.0,0.452179193496704,0.0,5.13504266738892,5.15855836868286,0.0,36.8404197692871,1.0,0.75,11.8415718078613,4.21790742874146,0.803452134132385,0.621719896793365,0.0,0.514885008335114,10.8800001144409,2.47045612335205,1.49169266223907,0.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,5.76000022888184,-0.176942571997643,0.16666667163372,1.0,0.0,0.0732554718852043,7.0,0.0,0.0,1.0,383.222290039062,1.0,8.0,0.0,372.921264648438,0.0,0.696923434734344,1.0,-0.0329196527600288,387.230529785156,0.0,-0.000557592196855694,304.986999511719,0.0,142.0,0.0,274.275939941406,0.0,0.606493055820465,2.0,0.428571432828903,0.997890949249268,0.0,0.650697648525238,1.0,0.747890949249268,2.80534768104553,0.5,2.44948983192444,0.279811501502991,0.0,0.0,0.0,6.59251737594604,0.282820582389832,96.0,0.709622085094452,0.0,3.42992234230042,0.171958014369011,38.0,0.0,439.019989013672,0.0,2.5696587562561,11.5489377975464,0.5,0.937087059020996,7.98312759399414,0.0,2.0,9.99627590179443,2.0,0.544130742549896,4.66390228271484,0.217594742774963,3.87694931030273,11.7707452774048,3.0,0.0,0.0920976400375366,1.9242502450943,26.2999992370605,9.32836818695068,0.0,0.0481125228106976,0.0,1.31037068367004,1.47517478466034,1.0,9.66045951843262,1.0,0.75,2.70160007476807,0.667497277259827,0.0,0.467173844575882,0.0,0.273057341575623,10.0,0.25,0.0,0.0
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,6.40582704544067,-0.431308269500732,1.60859644412994,0.0,0.0454271920025349,-0.133136212825775,4.25,0.0,1.0,4.0,990.612731933594,0.0,26.0,3.0,1159.65246582031,0.0,2.60760712623596,2.0,0.298081129789352,1606.17761230469,0.288675129413605,-0.279452115297318,1282.30590820312,0.86237245798111,894.0,0.0,1200.443359375,0.0,4.50703191757202,0.0,0.454545468091965,4.44344043731689,0.0,0.0,1.0,5.24973821640015,0.0,3.38654565811157,0.0,0.806065320968628,4.0,0.113077633082867,1.0,10.1042881011963,0.953585743904114,353.0,,0.107108667492867,5.70082187652588,0.902746856212616,104.0,0.111772589385509,245.110000610352,0.512992799282074,4.18003606796265,34.8117256164551,0.75394743680954,2.70586347579956,14.9138488769531,1.0,0.0,29.0190601348877,1.0,1.82236266136169,9.26987552642822,1.01451373100281,9.51916122436523,48.0468826293945,3.0,0.5,0.604545474052429,6.87029600143433,132.679992675781,39.6226654052734,0.235702261328697,0.34177154302597,0.338061690330505,1.31037068367004,4.6957893371582,0.0,36.2425765991211,0.0,0.833333313465118,5.87101554870605,3.31979608535767,0.287457466125488,0.520062506198883,0.0134987309575081,0.809455096721649,16.3718814849854,2.4961793422699,0.464041620492935,0.0
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.34911251068115,-0.228622242808342,1.42892241477966,2.0,0.149249538779259,0.0984530672430992,2.48828125,1.0,0.0,2.0,1417.59130859375,0.0,24.0,0.0,1673.32006835938,0.0,2.35380864143372,2.0,-0.0228299684822559,2364.078125,0.353553384542465,-0.199142158031464,2060.90991210938,0.36982524394989,405.0,0.0,1696.76635742188,0.0,3.06982517242432,2.0,0.428571432828903,5.29395484924316,0.0,0.0,2.0,8.15641498565674,0.0,4.24264049530029,0.0,2.3341372013092,0.0,0.0372678004205227,0.0,11.1137495040894,3.6075336933136,183.0,0.860360383987427,0.184332758188248,6.59340715408325,4.68471479415894,86.0,0.278502225875854,385.070007324219,0.25,7.77732419967651,47.1749382019043,0.0,4.03246784210205,11.9222850799561,0.0,0.0,27.6350154876709,2.0,3.24216198921204,7.39966535568237,2.48183035850525,7.7590389251709,75.3890151977539,0.0,0.0,1.46552443504333,5.42431783676147,62.6800003051758,42.1041107177734,0.0641500279307365,0.995282053947449,0.0,3.96540641784668,4.68657207489014,2.0,39.1493873596191,2.0,0.75,6.87156677246094,3.92355966567993,0.347716152667999,3.56898164749146,0.892755091190338,0.43500217795372,12.4567470550537,2.06961703300476,0.615596115589142,3.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,2.0,-0.0332380123436451,0.0,0.0,0.0,-0.00858001224696636,0.0,0.0,0.0,0.0,46.7352104187012,0.0,0.0,0.0,32.2418594360352,0.0,0.0,0.0,0.0,13.6452150344849,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.15432047843933,0.0,6.0,0.850923895835876,0.0,1.02333450317383,0.0,6.0,0.0,58.0099983215332,0.0,0.31622776389122,3.77446913719177,0.0,0.0,2.70710682868958,1.0,1.0,2.33209204673767,0.0,0.0,1.41421353816986,0.0,0.70710676908493,1.33209192752838,2.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0836360454559326,3.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,7.93499994277954,-0.433201193809509,2.98981118202209,2.0,0.255121737718582,-0.023308115079999,3.70408153533936,1.0,0.0,4.0,1778.20104980469,2.0,46.0,0.0,2116.36743164062,0.200000002980232,2.11449432373047,2.0,0.0416607372462749,3054.9130859375,0.117851130664349,0.0394603759050369,3172.7265625,0.97556185722351,1297.0,0.0,3077.3896484375,0.0,6.14030265808105,6.0,0.333333343267441,9.12922191619873,0.0,0.200000002980232,5.0,10.1778497695923,3.2093026638031,7.17539262771606,3.49456715583801,2.33882617950439,0.0,0.127240225672722,0.0,14.2337827682495,3.05313563346863,396.0,0.67370331287384,0.225366085767746,8.3823356628418,3.0152735710144,134.0,0.301487296819687,1900.06994628906,1.28049027919769,6.64001226425171,30.0068016052246,1.90000247955322,5.20849990844727,18.1898708343506,2.0,1.0,30.1552925109863,3.0,3.59655332565308,11.9012327194214,2.1889111995697,10.8681240081787,45.8666915893555,5.0,0.0,1.39405238628387,10.0932712554932,96.3000030517578,55.0207138061523,0.19245009124279,0.880340337753296,0.0,6.79064464569092,7.70803689956665,2.0,53.9104270935059,2.0,0.5,17.0301761627197,5.21671295166016,0.383276641368866,1.03051054477692,0.0395284704864025,0.852550268173218,19.7530860900879,3.9629693031311,0.594116032123566,0.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,4.67999982833862,-0.0100592700764537,1.04034233093262,10.0,0.0277777779847383,-0.0049479310400784,2.75,0.0,0.0,0.0,862.495239257812,0.0,18.0,8.0,973.666687011719,0.0,0.910683631896973,0.0,-0.000353586976416409,1273.98278808594,0.0,0.00011701703624567,1134.39038085938,0.0833333358168602,315.0,2.0,750.532104492188,0.0,1.75930559635162,0.0,0.444444447755814,2.1989119052887,0.0,0.0,0.0,2.88035488128662,0.0,1.89484846591949,0.0,0.607122421264648,4.0,0.0,0.0,7.77350282669067,0.66037505865097,200.0,0.760548710823059,0.0555555559694767,4.47008466720581,0.709639012813568,70.0,0.0598527938127518,547.02001953125,0.0,3.24401688575745,14.7199764251709,0.0,2.15470051765442,9.96625518798828,0.0,0.0,15.3323707580566,0.0,1.35113930702209,6.75402021408081,0.940455734729767,6.03990364074707,20.6647415161133,0.0,0.0,0.453038930892944,4.7876935005188,52.0400009155273,18.6647415161133,0.0,0.220227867364883,0.0,9.90748405456543,3.51453518867493,0.0,12.3323707580566,0.0,0.800000011920929,14.0599384307861,3.00613451004028,0.16666667163372,0.359116762876511,0.0,0.0307658463716507,10.5155553817749,1.83991479873657,0.262891709804535,0.0
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,17.8752002716064,-0.485535621643066,9.35339832305908,26.0,0.539522230625153,-0.0484974086284637,10.52734375,0.0,0.0,0.0,5111.92529296875,0.0,110.0,10.0,6165.72900390625,0.0,8.81057643890381,10.0,-0.193183839321136,9326.4580078125,1.15470051765442,-0.0436845421791077,10151.154296875,2.54207372665405,17325.0,2.0,9572.197265625,2.0,14.4179229736328,0.0,0.481481492519379,21.3481788635254,0.0,0.0,6.0,32.1558609008789,0.0,0.0,0.0,4.7367959022522,14.0,0.0,2.0,30.2115345001221,5.80765914916992,2634.0,0.917803466320038,0.125863581895828,18.6347312927246,7.16057634353638,326.0,0.275738030672073,4263.259765625,10.797119140625,15.2974863052368,97.0624465942383,0.0,10.2356443405151,42.8607139587402,6.0,0.0,103.401390075684,0.0,7.05727195739746,26.7500953674316,5.0102219581604,28.9362106323242,131.952713012695,0.0,1.29482793807983,3.15249872207642,21.4594135284424,426.420013427734,144.746276855469,0.0,2.10343360900879,0.0,9.36526298522949,17.9481086730957,0.0,158.181365966797,2.0,0.928571403026581,37.7282447814941,15.1876564025879,0.33791571855545,2.83245873451233,0.129261121153831,1.35550630092621,47.478458404541,10.9210119247437,0.937020421028137,0.0
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,7.71349859237671,-0.0209264773875475,2.60947561264038,15.0,0.0625,-0.0105001097545028,4.30839014053345,0.0,0.0,0.0,1723.1337890625,0.0,33.0,8.0,2014.00524902344,0.0,1.47713649272919,0.0,-0.000790099904406816,2779.34350585938,0.0,6.42779696136131e-06,2867.443359375,0.16666667163372,1026.0,2.0,2584.720703125,0.0,2.98060655593872,0.0,0.5,4.43136072158813,0.0,0.0,3.0,6.58400583267212,0.0,6.25644588470459,0.0,1.07362878322601,4.0,0.0,0.0,12.0829038619995,1.43117260932922,360.0,0.815408170223236,0.0833333358168602,7.04145193099976,1.76343166828156,114.0,0.087630569934845,1219.03002929688,0.0,5.19636726379395,23.079963684082,0.0,3.57229280471802,15.5267333984375,0.0,0.0,24.498556137085,0.0,2.43646693229675,10.6310300827026,1.76880323886871,9.63720607757568,33.9971122741699,0.0,0.0,0.912832200527191,7.81453371047974,75.8899993896484,33.9971122741699,0.0,0.575890302658081,0.0,17.5260677337646,6.16699028015137,0.0,30.498556137085,4.0,1.0,27.5189113616943,5.49236536026001,0.25,0.58828341960907,0.0,0.0644989758729935,16.84375,3.44690561294556,0.394337564706802,0.0
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,2.34375,0.00596684031188488,0.0,1.0,0.0,-0.00998873449862003,1.1851851940155,0.0,0.0,4.0,275.244934082031,0.0,4.0,0.0,290.658325195312,0.0,0.20412415266037,0.0,-0.00680893799290061,332.517974853516,0.0,-0.000807843811344355,123.924812316895,0.0,43.0,0.0,50.3468284606934,0.0,0.492799282073975,4.0,0.5,0.594861328601837,0.0,0.0,1.0,0.20412415266037,0.0,0.0,0.0,0.208113878965378,0.0,0.125,1.0,4.22285413742065,0.238415777683258,44.0,0.90359079837799,0.0559016987681389,2.63071346282959,0.0500000007450581,30.0,0.025000000372529,214.020004272461,0.0,1.87333452701569,8.13445663452148,0.0,1.32213497161865,5.11288404464722,1.0,0.0,7.719651222229,0.0,0.883113861083984,3.4318516254425,0.182514071464539,2.55873084068298,8.66446208953857,0.0,0.0,0.0500000007450581,2.05209517478943,32.5900001525879,4.99655437469482,0.144337564706802,0.0,0.0,4.24264049530029,1.41861128807068,0.0,2.66418385505676,0.0,1.0,2.82842707633972,0.492799282073975,0.102062076330185,0.111803397536278,0.0,0.0232773516327143,5.14285707473755,0.20412415266037,0.102062076330185,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,5.36507940292358,-0.058946006000042,1.06531405448914,12.0,0.0,-0.0125560788437724,3.5,0.0,0.0,0.0,824.628967285156,1.0,18.0,8.0,916.785034179688,0.0,0.98559856414795,0.0,-0.00412372127175331,1170.47814941406,0.0,-0.0540310516953468,1003.67889404297,0.0,404.0,2.0,689.641540527344,0.0,1.62954914569855,0.0,0.5,1.96420383453369,0.0,0.0,0.0,2.76322031021118,0.0,1.53261888027191,0.0,0.447398453950882,4.0,0.0,0.0,8.1817512512207,0.456324309110641,240.0,0.835331678390503,0.0555555559694767,4.62833309173584,0.496450453996658,74.0,0.054755475372076,574.030029296875,0.0,3.24013328552246,16.4944458007812,0.0,1.99590170383453,10.6733617782593,0.0,0.0,16.9965553283691,0.0,1.20782077312469,7.23718357086182,0.82675552368164,6.48749780654907,22.9931087493896,0.0,0.0,0.312006711959839,4.93752384185791,61.2700004577637,19.9931087493896,0.0,0.158763229846954,0.0,8.69190216064453,3.60103964805603,0.0,12.9965543746948,0.0,1.0,12.3619976043701,3.21497464179993,0.16666667163372,0.328532844781876,0.0,0.147786676883698,11.484375,1.65425360202789,0.284517794847488,0.0
+InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,4.34911251068115,-0.134993702173233,2.38261365890503,10.0,0.0744958817958832,-0.0304486118257046,1.86121261119843,0.0,0.0,0.0,1019.83160400391,1.0,26.0,6.0,1224.87390136719,0.200000002980232,1.00786781311035,0.0,0.0094079002737999,1790.53271484375,0.0,-0.0273710153996944,1682.60229492188,0.309489458799362,401.0,1.0,1219.46826171875,0.0,2.76078176498413,0.0,0.5,4.59651517868042,0.0,0.0,0.0,6.3794322013855,1.08738040924072,7.24288654327393,1.53261888027191,0.905117690563202,2.0,0.0255155190825462,0.0,8.85794830322266,1.25446748733521,213.0,0.934919834136963,0.107536673545837,5.04134654998779,1.41781961917877,88.0,0.147457033395767,601.030029296875,0.0,3.6885392665863,17.9089260101318,0.0,2.72906351089478,11.1209554672241,0.0,1.0,19.4945526123047,0.0,1.9439845085144,7.79202508926392,1.31831133365631,6.98504400253296,28.3249225616455,0.0,0.0,0.753535509109497,6.30737686157227,48.3899993896484,28.8783874511719,0.078567422926426,0.449220389127731,0.0,5.49776697158813,5.46507549285889,0.0,22.214204788208,0.0,1.0,13.9315013885498,4.4603009223938,0.361111104488373,0.404447585344315,0.0,0.288147062063217,11.1111106872559,3.25279593467712,0.651655793190002,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.91499996185303,-0.0179251134395599,1.08278274536133,12.0,0.0333333350718021,0.0172471832484007,2.98224854469299,1.0,0.0,0.0,844.418395996094,0.0,20.0,10.0,954.659423828125,0.0,0.469416111707687,1.0,-0.0115553196519613,1222.12902832031,0.0,-0.00586541788652539,1162.16528320312,0.136082768440247,364.0,0.0,921.910705566406,0.0,1.42053985595703,0.0,0.5,2.54259777069092,0.0,0.0,0.0,3.22885179519653,0.0,0.5,0.0,0.449217319488525,2.0,0.0,1.0,8.07617855072021,0.605874180793762,194.0,0.843312919139862,0.0641500279307365,4.6511549949646,0.635085582733154,72.0,0.0286887660622597,466.029998779297,0.0,3.06455135345459,16.4944458007812,0.0,2.08317589759827,10.5102252960205,0.0,0.0,17.2458248138428,0.0,1.38174486160278,7.41501474380493,0.873893022537231,5.86828327178955,21.5505771636963,0.0,0.0,0.332010537385941,4.98206186294556,32.6699981689453,21.9936656951904,0.0,0.187248215079308,1.0,13.9952611923218,4.17620515823364,0.0,20.3254795074463,0.0,1.0,8.07939052581787,3.17931270599365,0.20412415266037,0.199071198701859,0.0,0.0370816253125668,11.484375,1.574538230896,0.117851130664349,0.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,3.3950617313385,-0.00985705945640802,1.00923633575439,8.0,0.0689458549022675,-0.00288031622767448,1.5625,0.0,0.0,0.0,763.947143554688,0.0,18.0,6.0,884.426574707031,0.0,0.743570029735565,0.0,0.00240391958504915,1210.79284667969,0.0,-0.012502770870924,1122.134765625,0.248005643486977,176.0,2.0,653.528442382812,0.0,1.94548285007477,0.0,0.400000005960464,3.09814167022705,0.0,0.0,0.0,4.32624292373657,0.0,3.96540641784668,0.0,0.681285560131073,2.0,0.0,0.0,6.61880207061768,0.897791862487793,108.0,0.71962559223175,0.0481125228106976,3.81538414955139,1.00145995616913,62.0,0.0796118155121803,397.019989013672,0.0,2.78960061073303,12.7199764251709,0.0,1.98952960968018,8.55204200744629,0.0,0.0,13.3323707580566,0.0,1.35858237743378,5.7876935005188,0.871011316776276,5.14408445358276,18.6647415161133,0.0,0.0,0.386894524097443,4.40559387207031,52.0400009155273,18.9971122741699,0.0,0.200391709804535,0.0,6.12046384811401,3.62037038803101,0.0,12.9971113204956,0.0,0.666666686534882,11.106315612793,2.80134654045105,0.136082768440247,0.311004221439362,0.0,0.030766174197197,8.59171581268311,1.53337299823761,0.310875236988068,0.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,3.20000004768372,0.00603731954470277,0.0,1.0,0.0,-0.0113967172801495,3.0,0.0,0.0,1.0,184.655426025391,0.0,4.0,0.0,168.299468994141,0.0,0.288675129413605,0.0,-0.00616778479889035,157.388046264648,0.0,-0.000403932470362633,99.636474609375,0.0,31.0,0.0,19.2929401397705,0.0,0.577350258827209,1.0,0.5,0.288675129413605,0.0,0.333333343267441,1.0,0.0,1.41421353816986,0.0,1.41421353816986,0.228824555873871,0.0,0.0,1.0,4.10153388977051,0.0707106813788414,29.0,0.743645429611206,0.0,1.98426699638367,0.0,20.0,0.0,166.020004272461,0.0,1.18882751464844,7.13445711135864,0.0,0.682377934455872,4.99156379699707,1.0,2.0,5.719651222229,0.0,0.0707106813788414,2.80806040763855,0.0,1.92166829109192,5.66446256637573,2.0,0.0,0.0,1.39384686946869,32.5900001525879,4.8303689956665,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.33209192752838,0.0,1.0,1.0,0.0,0.0,0.15811388194561,0.0,0.0238622296601534,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,7.31985712051392,-0.150323867797852,2.01539397239685,11.0,0.183091893792152,0.00506332656368613,4.25,2.0,0.0,0.0,1285.783203125,0.0,30.0,8.0,1458.62084960938,0.0,1.52578341960907,1.0,0.0119398981332779,1950.19226074219,0.0,-0.0134408306330442,1920.34289550781,0.52578341960907,899.0,0.0,1499.51171875,0.0,3.62239933013916,0.0,0.5,4.27267599105835,0.100000001490116,0.908560276031494,1.0,4.8503532409668,5.90230369567871,3.34162521362305,3.77033662796021,1.44834876060486,4.0,0.0,0.0,12.4214773178101,1.33704519271851,377.0,0.84688013792038,0.0555555559694767,6.58292675018311,1.24900186061859,100.0,0.0526229776442051,1301.03002929688,0.0,5.21172666549683,21.4944458007812,0.0,3.29178237915039,14.6983060836792,0.0,4.0,22.3292026519775,0.0,1.98856115341187,9.48607063293457,1.23212742805481,8.69686985015869,30.3289241790771,0.0,0.0,0.733323395252228,7.00575113296509,23.5499992370605,31.9931087493896,0.0,0.439376950263977,0.0,8.69190216064453,5.05976009368896,0.0,25.660737991333,0.0,1.0,15.6241292953491,3.68780708312988,0.16666667163372,0.813982486724854,0.0,0.287030309438705,16.3718814849854,2.66021800041199,0.19245009124279,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,2.0,-0.0432371459901333,0.0,0.0,0.0,-0.0235078223049641,0.0,0.0,0.0,0.0,39.1578178405762,0.0,0.0,0.0,26.5063018798828,0.0,0.0,1.0,0.0,11.4356460571289,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.98559856414795,0.0,6.0,0.439991652965546,0.0,0.813052535057068,0.0,6.0,0.0,30.0100002288818,0.0,0.235702261328697,3.77446913719177,0.0,0.0,2.70710682868958,0.0,1.0,2.33209204673767,1.0,0.0,1.41421353816986,0.0,0.70710676908493,1.33209192752838,1.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.133489936590195,3.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,1.0,-0.0996491611003876,0.0,0.0,0.0,0.0166832506656647,,0.0,0.0,0.0,174.607330322266,0.0,0.0,0.0,164.597854614258,0.0,2.0,0.0,0.0,171.307083129883,0.5,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.14575147628784,0.0,12.0,0.706081092357635,0.0,1.82287561893463,0.0,20.0,0.0,29.0300006866455,0.0,2.3943042755127,21.9275512695312,0.0,0.0,4.5,0.0,1.0,8.48526000976562,0.0,0.0,2.0,0.0,3.0,25.5360412597656,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.31440567970276,0.242977157235146,0.165931820869446,5.0,0.0,0.0,2.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,9.09090900421143,-0.0646494701504707,0.297430664300919,0.0,0.0,0.0279550813138485,7.43801641464233,1.0,0.0,4.0,479.172729492188,0.0,11.0,0.0,474.752380371094,0.0,0.20412415266037,1.0,-0.0127619644626975,480.580535888672,0.0,-0.047811146825552,450.038970947266,0.0,246.0,0.0,384.436340332031,0.0,0.492799282073975,7.0,0.444444447755814,0.594861328601837,0.0,0.0,0.0,0.522692561149597,1.8757506608963,0.0,0.0,0.182246178388596,0.0,0.0,1.0,7.69963645935059,0.207735031843185,146.0,0.927798390388489,0.0,4.53836441040039,0.196890845894814,44.0,0.0,709.039978027344,0.142857149243355,2.81957983970642,14.2689142227173,0.0,1.70959281921387,9.23420429229736,1.0,1.0,12.5779161453247,0.0,0.940201878547668,5.84606504440308,0.577419936656952,3.91228413581848,12.5502986907959,4.0,0.0,0.29785630106926,2.759202003479,52.9000015258789,12.6610174179077,0.0,0.129558876156807,1.0,7.87963724136353,1.72839784622192,0.0,11.6610174179077,0.0,0.800000011920929,0.0,1.12993609905243,0.0,0.100000001490116,0.0,0.142045959830284,12.0,0.696923434734344,0.0,0.0
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,7.34999990463257,-0.121795050799847,0.94933795928955,4.0,0.0170103460550308,0.00243305042386055,5.26446294784546,0.0,0.0,1.0,874.340515136719,0.0,19.0,4.0,946.996643066406,0.0,1.01474142074585,1.0,0.006625821813941,1167.48107910156,0.0,-0.000146942562423646,1087.93786621094,0.117851130664349,511.0,0.0,894.109619140625,3.0,1.65835106372833,1.0,0.454545468091965,2.33684420585632,0.0,0.481411129236221,1.0,2.66977548599243,2.71033310890198,2.18224716186523,3.01495409011841,0.599646627902985,2.0,0.0,0.0,10.0021066665649,0.650233328342438,258.0,0.871346116065979,0.0277777779847383,5.42597389221191,0.666209399700165,72.0,0.0335307456552982,985.039978027344,0.0,3.92863917350769,17.8544330596924,0.0,2.10518312454224,11.9662551879883,0.0,3.0,17.3568210601807,1.0,1.30994391441345,7.63022899627686,0.852125883102417,6.52986717224121,21.8826694488525,3.0,0.784136950969696,0.436431765556335,4.50526475906372,53.1599998474121,20.8272018432617,0.0,0.211846768856049,0.0,4.88359355926514,3.4747622013092,1.0,19.3254795074463,0.0,0.833333313465118,8.42557334899902,2.44781398773193,0.0833333358168602,0.540890634059906,0.0,0.240192621946335,14.0625,1.56547617912292,0.107038088142872,0.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,3.23966932296753,-0.055240448564291,0.235702261328697,6.0,0.0745356008410454,0.010354689322412,2.0,,,0.0,452.774993896484,,9.0,5.0,480.069946289062,0.0,0.5,,0.00376169686205685,570.351928710938,0.0,0.000354172429069877,441.315216064453,0.16666667163372,88.0,0.0,213.384414672852,,1.04044008255005,0.0,0.400000005960464,1.05473780632019,0.0,0.5,0.0,1.04044008255005,2.68246150016785,0.0,1.0,0.493336379528046,1.0,0.0,,5.83396482467651,0.395739376544952,69.0,0.835449159145355,0.0320750139653683,3.02871751785278,0.328890919685364,40.0,0.0143443830311298,328.010009765625,0.0,2.22997641563416,9.35998821258545,0.0,1.27259135246277,6.69023466110229,,2.0,9.49855613708496,0.0,0.72613650560379,4.30453062057495,0.414273083209991,3.6421070098877,11.3323707580566,0.0,0.0,0.128069564700127,2.59263896942139,3.24000000953674,9.33237075805664,0.0,0.0573775321245193,0.0,6.08364343643188,1.80083346366882,0.0,5.16618537902832,0.0,0.666666686534882,3.04182171821594,1.25044357776642,0.102062076330185,0.298142403364182,0.0,0.0815154314041138,7.11111116409302,0.451184451580048,0.0589255653321743,
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,4.34911251068115,-0.298381477594376,2.23402881622314,4.0,0.0625,-0.050967238843441,1.86121261119843,0.0,0.0,3.0,933.873901367188,3.0,26.0,1.0,1125.89111328125,0.908560276031494,1.03025674819946,1.0,0.19925431907177,1645.30615234375,0.0,-0.149390771985054,1579.75500488281,0.247193872928619,387.0,0.0,1239.99609375,0.0,2.62204074859619,4.0,0.428571432828903,4.64096927642822,0.0,0.0,1.0,6.89129686355591,0.964192509651184,7.27411651611328,1.78549027442932,0.932045221328735,5.0,0.0510310381650925,0.0,9.03877067565918,1.40094065666199,192.0,0.677079498767853,0.0985360145568848,5.35555458068848,1.71089196205139,88.0,0.138155624270439,660.039978027344,0.0,3.95884323120117,19.0978755950928,0.766309440135956,2.98050475120544,11.1209554672241,0.0,1.0,20.3246440887451,1.0,2.22775840759277,7.79202508926392,1.54572355747223,7.00480175018311,29.7632961273193,1.0,0.0,0.91522341966629,6.20495128631592,48.6699981689453,30.5377655029297,0.117851130664349,0.555288434028625,0.0,3.68599390983582,5.53831052780151,0.0,27.4274806976318,0.0,0.75,11.7452392578125,4.54519033432007,0.264777004718781,0.416142821311951,0.0,0.55374538898468,11.1111106872559,3.19207620620728,0.499433964490891,0.0
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,4.83950614929199,-0.115903973579407,0.0,1.0,0.0158113874495029,0.100237868726254,3.55555558204651,1.0,0.0,0.0,299.018615722656,0.0,9.0,0.0,298.062164306641,0.0,0.5,1.0,-0.10156112164259,318.690551757812,0.0,0.0342602729797363,274.158325195312,0.16666667163372,96.0,0.0,172.440216064453,0.0,1.08925569057465,1.0,0.400000005960464,1.20710682868958,0.0,0.0,1.0,0.804737865924835,1.41421353816986,0.0,0.25,0.19438648223877,0.0,0.0,1.0,4.74145269393921,0.141088843345642,63.0,0.36834591627121,0.0,2.21251201629639,0.0691462531685829,34.0,0.0,153.050003051758,0.25,1.27604103088379,11.6289024353027,0.0,0.645085036754608,7.27602100372314,1.0,0.0,9.74410152435303,1.0,0.280756294727325,4.21874380111694,0.084712602198124,3.20102000236511,11.5189418792725,1.0,0.0,0.0,2.12665247917175,76.75,11.4082860946655,0.0,0.0,1.0,1.0,1.37965285778046,0.0,9.32448959350586,1.0,0.666666686534882,0.81649661064148,0.537457466125488,0.0,0.120710678398609,0.0,0.163310885429382,9.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,5.76000022888184,-0.266960173845291,0.0,0.0,0.0117851132526994,0.214348167181015,3.70247936248779,1.0,0.0,0.0,304.970703125,1.0,11.0,0.0,304.520385742188,0.0,0.402368932962418,2.0,-0.165701419115067,329.330139160156,0.0,0.0661273673176765,312.490753173828,0.117851130664349,130.0,0.0,220.754776000977,0.0,1.11785113811493,2.0,0.5,1.55473780632019,0.0,0.16666667163372,1.0,1.04044008255005,1.78885436058044,0.0,0.666666686534882,0.226684510707855,0.0,0.0,1.0,6.03338575363159,0.220512956380844,81.0,0.917276680469513,0.0,3.03354573249817,0.12795202434063,38.0,0.0,271.049987792969,0.25,1.49633288383484,13.0433835983276,0.70710676908493,0.8766570687294,7.98312759399414,0.0,2.0,11.2421007156372,0.0,0.418154150247574,4.75674867630005,0.131939724087715,3.34253525733948,13.2655143737793,4.0,0.0,0.0574286580085754,2.59750962257385,58.9700012207031,14.0997619628906,0.0,0.0,1.0,0.25,1.78445708751678,0.0,12.2096767425537,0.0,1.0,1.0,0.471404522657394,0.0,0.107978478074074,0.0,0.334340661764145,10.0,0.235702261328697,0.0,0.0
+InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,6.43787002563477,-0.187900200486183,1.44624304771423,1.0,0.0239986199885607,-0.101531505584717,3.99583768844604,0.0,1.0,4.0,1056.15759277344,0.0,21.0,3.0,1204.80419921875,0.0,1.44570577144623,2.0,0.211335301399231,1611.65637207031,0.0,-0.14911450445652,1254.4375,0.25,685.0,0.0,1196.91369628906,1.0,2.61357235908508,0.0,0.454545468091965,3.18411183357239,0.0,0.5,1.0,3.75722193717957,0.793700516223907,3.08133912086487,2.31254196166992,0.755916893482208,4.0,0.113077633082867,1.0,10.5231809616089,0.893760621547699,313.0,,0.111281804740429,5.91026878356934,0.871450424194336,90.0,0.113859154284,535.080017089844,0.5,4.46181535720825,27.89111328125,0.666666686534882,2.65048861503601,13.1209554672241,0.0,2.0,25.3016014099121,0.0,1.80287110805511,8.55855083465576,1.06484937667847,7.98758363723755,36.4083938598633,4.0,1.65096366405487,0.626069307327271,5.85727643966675,,29.4052143096924,0.235702261328697,0.344009906053543,0.458566069602966,1.31037068367004,4.45938396453857,0.0,28.7197265625,0.0,0.833333313465118,5.67444372177124,3.16453075408936,0.287457466125488,0.573985159397125,0.0,0.411807656288147,14.4099721908569,2.37397837638855,0.474854648113251,0.0
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,9.87128162384033,-0.352679580450058,2.85468578338623,8.0,0.151590794324875,0.0549180395901203,5.38903045654297,0.0,0.0,4.0,1849.86596679688,1.0,47.0,6.0,2181.7900390625,0.0,2.27563285827637,2.0,-0.0242920722812414,3080.41528320312,0.0,-0.11285687237978,3280.7109375,0.625762522220612,2061.0,0.0,2949.25024414062,0.0,4.99356889724731,2.0,0.5,7.97306680679321,0.0,0.0,3.0,12.3901224136353,0.91525650024414,16.7636432647705,2.30004644393921,1.79032766819,6.0,0.0,1.0,15.6805086135864,2.40507578849792,634.0,0.853264927864075,0.0709505453705788,8.94531059265137,3.11953163146973,146.0,0.132178902626038,1548.07995605469,1.87071561813354,6.93182516098022,40.719554901123,0.957248628139496,4.77017259597778,20.4219207763672,3.0,1.0,34.6087532043457,3.0,3.36330151557922,13.2737646102905,2.37065768241882,12.4878435134888,52.4932632446289,1.0,0.0,1.20155489444733,9.9665355682373,116.419998168945,59.1099891662598,0.0,0.686477243900299,0.0,7.50630474090576,8.4501428604126,2.0,62.662036895752,0.0,1.0,17.8811626434326,6.88363075256348,0.202978551387787,0.962798416614532,0.0,0.726965606212616,22.6800003051758,4.27321147918701,0.422605067491531,1.0
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,4.83950614929199,-0.0632299184799194,0.0,0.0,0.0,-0.078432209789753,4.5,1.0,0.0,1.0,274.317718505859,0.0,8.0,0.0,274.027954101562,0.0,0.577350258827209,1.0,0.0158358979970217,291.339630126953,0.0,0.00314717483706772,225.49836730957,0.0,100.0,0.0,153.703948974609,0.0,0.910683631896973,2.0,0.5,0.902368903160095,0.0,0.0,0.0,0.922589004039764,0.70710676908493,0.0,0.333333343267441,0.254854738712311,0.0,0.0,1.0,5.18866634368896,0.236957997083664,72.0,0.597753524780273,0.0,2.53693866729736,0.138024941086769,34.0,0.0,252.050003051758,0.669432938098907,1.75827062129974,12.0433835983276,0.0,0.825106739997864,7.27602100372314,2.0,1.0,9.91000843048096,0.0,0.396067321300507,4.20190715789795,0.122032262384892,3.26254224777222,11.0482978820801,2.0,0.0,0.0105409258976579,2.19858479499817,73.129997253418,10.6565818786621,0.0,0.0,1.0,0.5,1.02022004127502,1.0,7.93730115890503,0.0,1.0,2.0,0.569035589694977,0.0,0.270520806312561,0.0,0.253093600273132,9.0,0.117851130664349,0.0,
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,4.03292179107666,-0.193178653717041,2.27184391021729,7.0,0.104772321879864,-0.0100867655128241,1.76454293727875,1.0,0.0,0.0,1084.53771972656,0.0,27.0,3.0,1310.79309082031,0.0,1.29174244403839,0.0,0.0310797151178122,1947.7099609375,0.0,0.032345786690712,1839.71667480469,0.393802672624588,390.0,0.0,1317.435546875,1.0,3.26379370689392,0.0,0.428571432828903,5.12007713317871,0.0,0.142857149243355,1.0,7.59804582595825,1.44903707504272,6.63197565078735,3.57098054885864,1.09627652168274,3.0,0.0279508493840694,0.0,9.07369136810303,1.42181015014648,197.0,0.771183669567108,0.107306219637394,5.02280521392822,1.67777323722839,90.0,0.158119574189186,601.049987792969,0.0,3.87142848968506,17.7999401092529,0.0,2.75342798233032,11.2840929031372,0.0,2.0,19.6618518829346,1.0,1.88050019741058,7.66470384597778,1.29223620891571,7.31932067871094,29.9080028533936,1.0,0.908560276031494,0.734294235706329,6.49783277511597,64.9000015258789,29.8803844451904,0.078567422926426,0.419887095689774,0.877205312252045,1.31037068367004,5.37681531906128,0.0,22.0494575500488,0.0,0.75,6.98857831954956,4.59739637374878,0.381648242473602,0.544305682182312,0.0,0.300049245357513,11.1111106872559,3.23006272315979,0.715386986732483,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,3.92000007629395,-0.0544596798717976,0.0,0.0,0.0,0.0673163533210754,2.0,0.0,0.0,0.0,602.619079589844,0.0,12.0,0.0,622.653137207031,0.0,0.70710676908493,0.0,-0.313291847705841,749.134826660156,0.125,0.181322500109673,653.450317382812,0.0,88.0,0.0,225.708770751953,0.0,2.12132024765015,4.0,0.5,2.62132024765015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.5574369430542,0.0,0.0,0.0,8.15077590942383,3.27932834625244,48.0,0.924266219139099,0.0,4.82412958145142,0.0,36.0,0.0,252.039993286133,0.25,3.20495796203613,97.0651168823242,0.0,3.6167619228363,7.3284273147583,2.0,0.0,19.9695358276367,0.0,1.89259576797485,4.24264049530029,0.0,2.91421365737915,21.9695358276367,4.0,0.0,0.0,3.0,40.4599990844727,47.9086036682129,0.0,0.0,0.0,3.0,1.5,0.0,81.4804611206055,0.0,1.0,0.0,0.0,0.0,0.70710676908493,0.125,0.238225370645523,9.0,0.0,0.0,0.0
+InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,9.27392292022705,-0.236131325364113,3.21356129646301,7.0,0.11977531015873,-0.0289346762001514,4.646399974823,1.0,1.0,1.0,1819.88635253906,0.0,39.0,4.0,2170.0224609375,0.0,1.43883216381073,2.0,0.124416038393974,3062.677734375,0.0,-0.133937880396843,3129.35107421875,0.441638320684433,1453.0,0.0,3038.03564453125,0.0,3.68395328521729,5.0,0.454545468091965,5.71374607086182,0.142857149243355,0.0,2.0,8.25113487243652,0.0,6.07259321212769,0.0,1.58810973167419,2.0,0.102062076330185,0.0,14.0170516967773,2.07750344276428,454.0,0.876968801021576,0.136952355504036,8.43447875976562,2.29982614517212,128.0,0.158318534493446,1336.08996582031,0.801725924015045,6.27945184707642,35.6655807495117,0.0,4.64748382568359,17.8111896514893,2.0,0.0,33.4401702880859,3.0,3.2766969203949,12.134560585022,2.07356119155884,10.5183887481689,48.4412994384766,4.0,0.5,1.25968253612518,8.74588203430176,143.539993286133,52.4374351501465,0.117851130664349,0.75514817237854,1.06365919113159,10.7901973724365,7.4295015335083,0.0,48.5167007446289,1.0,0.833333313465118,16.6691360473633,6.05354070663452,0.274971663951874,0.720680296421051,0.0,0.480923444032669,19.7530860900879,4.52721548080444,0.521347045898438,0.0
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,4.24489784240723,-0.286350935697556,0.952015101909637,0.0,0.0226729940623045,-0.0646698474884033,2.34319519996643,0.0,1.0,3.0,575.035888671875,1.0,16.0,2.0,667.781494140625,0.333333343267441,1.12200844287872,2.0,0.292658805847168,914.364440917969,0.0,-0.247293889522552,651.739013671875,0.25,310.0,0.0,553.567321777344,2.0,2.28916168212891,0.0,0.5,2.90863704681396,0.0,0.0,1.0,3.23302745819092,0.0,2.52506470680237,0.0,0.443629264831543,2.0,0.0634834766387939,0.0,6.81225776672363,0.506465673446655,181.0,,0.0643191561102867,3.67486381530762,0.414641737937927,72.0,0.060931321233511,259.079986572266,0.5,2.52946448326111,18.5378284454346,0.942809045314789,1.60345101356506,10.1293916702271,0.0,0.0,18.4600296020508,0.0,1.0183277130127,6.66470384597778,0.504290342330933,6.25553274154663,27.0056133270264,2.0,1.0,0.264328092336655,4.85859775543213,,21.0640640258789,0.235702261328697,0.114575482904911,0.365148365497589,1.0,3.76564860343933,1.0,17.7090358734131,0.0,1.0,3.69772696495056,2.46063017845154,0.321975260972977,0.267970412969589,0.0,0.493952929973602,10.5155553817749,1.74958980083466,0.435857951641083,0.0
+InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,5.55765581130981,-0.263898819684982,0.947890520095825,0.0,0.0229262411594391,-0.0846107676625252,3.25,1.0,1.0,3.0,685.599182128906,0.0,18.0,2.0,779.334838867188,0.0,1.10649311542511,2.0,0.205719798803329,1023.40362548828,0.0,-0.041251003742218,745.325378417969,0.284517794847488,491.0,0.0,600.862182617188,0.0,2.44556045532227,2.0,0.444444447755814,2.89950346946716,0.16666667163372,0.0,1.0,2.66218137741089,0.0,0.825481832027435,0.0,0.477594941854477,2.0,0.0840206891298294,2.0,8.10707759857178,0.515789449214935,244.0,,0.0795777291059494,4.45783710479736,0.321066826581955,80.0,0.0529007539153099,385.079986572266,0.550321221351624,2.9825439453125,20.5378284454346,0.793700516223907,1.91279399394989,11.5436058044434,1.0,0.0,20.4603080749512,1.0,1.17203521728516,7.66470384597778,0.501133918762207,6.92879199981689,28.6186122894287,3.0,0.333333343267441,0.250138759613037,5.50942230224609,107.150001525879,23.1751518249512,0.235702261328697,0.120307706296444,1.33748066425323,3.19322633743286,4.08218955993652,0.0,17.0448513031006,1.0,0.800000011920929,5.47991371154785,2.47233748435974,0.352559179067612,0.273445844650269,0.0,0.509424567222595,12.4567470550537,1.69861924648285,0.385379761457443,0.0
+InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,11.0394811630249,-0.586754024028778,2.83674836158752,4.0,0.29123842716217,0.0344698429107666,6.49108362197876,1.0,0.0,2.0,1997.90466308594,3.0,54.0,0.0,2302.00048828125,0.669432938098907,2.7260901927948,4.0,0.22231836616993,3175.60766601562,0.117851130664349,-0.341304391622543,3828.041015625,1.00134527683258,1982.0,0.0,3968.08642578125,0.0,6.31597709655762,4.0,0.363636374473572,8.83666515350342,0.0,1.54588067531586,6.0,11.7669038772583,6.53862380981445,8.32371044158936,8.72923469543457,2.51704263687134,0.0,0.0,0.0,17.227237701416,2.78579568862915,512.0,0.942362427711487,0.0,9.41939735412598,3.02801132202148,146.0,0.0,2437.080078125,0.922707974910736,7.43011665344238,34.7812728881836,2.91478443145752,5.15448951721191,21.767219543457,0.0,4.0,33.8194770812988,4.0,3.12662506103516,13.578441619873,2.01743268966675,12.7393999099731,50.3050651550293,6.0,0.0,1.19772231578827,10.2777090072632,,63.2976188659668,0.0,0.755622088909149,0.0,5.49202013015747,7.54815816879272,2.0,67.9626083374023,3.0,0.571428596973419,15.4479932785034,5.65636825561523,0.0,1.30777072906494,0.0589255653321743,1.06188428401947,25.2622222900391,3.95794034004211,0.0,0.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,3.0,-0.0246754568070173,0.0,1.0,0.0,-0.0208298843353987,4.0,0.0,0.0,0.0,80.1797943115234,0.0,1.0,0.0,62.993824005127,0.0,0.0,0.0,-0.00327045749872923,38.3469696044922,0.0,0.0,15.285120010376,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,2.23167061805725,0.0,14.0,0.749796628952026,0.0,0.920530200004578,0.0,10.0,0.0,24.0100002288818,0.0,0.333223581314087,4.35998821258545,0.0,0.0912870913743973,3.41421365737915,0.0,0.0,3.16618514060974,1.0,0.0,1.91421353816986,0.0,1.0,2.16618514060974,0.0,0.0,0.0,0.5,23.7900009155273,1.16618525981903,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.097551591694355,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,2.25,-0.0081307040527463,0.0,2.0,0.0,-0.00440725963562727,4.0,0.0,0.0,0.0,209.404479980469,0.0,2.0,0.0,185.763259887695,0.0,0.40824830532074,0.0,-0.000162440846906975,159.014999389648,0.0,0.0,63.688159942627,0.0,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.333333343267441,0.0,0.0,0.333333343267441,1.0,0.0,1.41421353816986,0.0,1.41421353816986,0.163663417100906,0.0,0.0,0.0,3.62545728683472,0.0,19.0,0.605433464050293,0.0,1.61742353439331,0.0,16.0,0.0,61.0099983215332,0.0,1.13646697998047,12.7127532958984,0.0,0.375792592763901,4.28445720672607,0.0,0.0,5.95173740386963,2.0,0.0,2.27005553245544,0.0,1.80209517478943,7.90347480773926,0.0,0.0,0.0,0.81649661064148,0.0,3.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,1.0,0.0,0.0,0.231455028057098,0.0,0.025400809943676,5.0,0.0,0.0,1.0
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,4.24489784240723,-0.179683208465576,0.952015101909637,0.0,0.0328403674066067,-0.0371492840349674,2.34319519996643,0.0,1.0,4.0,801.843811035156,0.0,16.0,2.0,928.041931152344,0.0,1.12200844287872,2.0,0.132507562637329,1258.33752441406,0.0,-0.112590871751308,872.698608398438,0.25,310.0,0.0,741.372985839844,1.0,2.28916168212891,1.0,0.5,2.90863704681396,0.0,0.0,1.0,3.23302745819092,0.0,2.52506470680237,0.0,0.765248000621796,2.0,0.159020692110062,0.0,7.83586072921753,1.03887152671814,181.0,,0.159856364130974,4.8716835975647,0.891359627246857,72.0,0.137766435742378,302.070007324219,0.5,3.80042028427124,23.5311241149902,0.666666686534882,2.74217414855957,10.1293916702271,0.0,0.0,20.775426864624,0.0,1.9956511259079,6.66470384597778,1.02717709541321,6.25553274154663,30.74365234375,2.0,0.0,0.581731975078583,4.85859775543213,,21.5993919372559,0.235702261328697,0.307600766420364,0.200000002980232,1.31037068367004,3.76564860343933,1.0,20.5513858795166,0.0,1.0,5.69378614425659,2.46063017845154,0.321975260972977,0.413168996572495,0.0,0.354995012283325,10.5155553817749,1.74958980083466,0.435857951641083,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,3.23966932296753,-0.089079923927784,0.176776692271233,6.0,0.0196418557316065,-0.0266305580735207,1.70414197444916,0.0,0.0,0.0,405.733917236328,1.0,10.0,4.0,434.580871582031,0.0,0.402368932962418,0.0,0.0456021428108215,524.978576660156,0.0,-0.0151315554976463,423.533020019531,0.117851130664349,86.0,1.0,171.696548461914,0.0,1.06903564929962,0.0,0.400000005960464,1.40829122066498,0.0,0.0,0.0,1.30473780632019,1.01626551151276,1.0,0.81649661064148,0.291233360767365,2.0,0.0,0.0,5.29499959945679,0.317625373601913,67.0,0.819215834140778,0.0277777779847383,2.72839784622192,0.233439296483994,40.0,0.027377737686038,252.020004272461,0.0,1.74195027351379,10.1344566345215,0.0,1.13892531394958,6.69023466110229,0.0,1.0,9.8303689956665,0.0,0.666426181793213,4.3425350189209,0.342146188020706,3.43006896972656,11.9965543746948,0.0,0.0,0.0970777943730354,2.81349611282349,35.25,11.5500202178955,0.0,0.0292277447879314,0.0,3.96540641784668,1.99955224990845,0.0,5.66446256637573,0.0,0.666666686534882,4.29827976226807,1.20977282524109,0.0833333358168602,0.142258897423744,0.0,0.170042678713799,7.11111116409302,0.469913214445114,0.142258897423744,0.0
+InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,9.90397834777832,-0.926437079906464,2.01971244812012,0.0,0.0670820400118828,1.17777860164642,5.0,3.0,0.0,0.0,1059.05322265625,0.0,33.0,0.0,1208.64697265625,0.0,1.0,0.0,-1.50678479671478,1604.90612792969,0.0,1.42716073989868,1774.32666015625,0.25,900.0,0.0,1661.34313964844,0.0,2.99156379699707,6.0,0.375,4.75431346893311,0.75,0.0,0.0,5.24791097640991,0.0,1.5,0.0,0.923900723457336,3.0,0.0,0.0,11.1092042922974,0.913540661334991,267.0,0.576307892799377,0.0111803403124213,5.80719423294067,0.838237881660461,96.0,0.0149999996647239,1101.11999511719,2.15380930900574,3.70344209671021,27.8067417144775,0.0,2.47279214859009,15.8280630111694,6.0,0.0,25.485330581665,0.0,1.28122961521149,10.1416206359863,0.703374028205872,7.71707439422607,33.5606880187988,0.0,1.5,0.443738043308258,6.96276092529297,169.770004272461,40.4749946594238,0.0,0.247279226779938,3.57165241241455,3.1143274307251,5.47600698471069,0.0,44.124927520752,0.0,0.600000023841858,5.66964483261108,3.37944531440735,0.0680413842201233,0.469574272632599,0.0,0.991718888282776,19.0476188659668,2.75789952278137,0.117851130664349,0.0
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,7.85204076766968,-0.109046876430511,1.55467653274536,11.0,0.0152145158499479,-0.0912425741553307,5.37890625,0.0,0.0,0.0,1182.14709472656,0.0,26.0,4.0,1322.13305664062,0.0,1.50754058361053,1.0,0.0260024257004261,1709.84033203125,0.0,0.0210224129259586,1574.400390625,0.117851130664349,951.0,0.0,1222.34228515625,1.0,2.44462609291077,0.0,0.5,3.30553245544434,0.0,0.0833333358168602,4.0,4.32414865493774,2.57361125946045,3.53414916992188,2.53430151939392,0.708948850631714,2.0,0.0,2.0,11.2913408279419,0.785671353340149,391.0,0.747806251049042,0.0518340393900871,6.13155937194824,0.817220211029053,98.0,0.0709469616413116,916.049987792969,0.090909093618393,4.40067672729492,22.6289024353027,0.0,2.57810139656067,14.5351696014404,1.0,2.0,22.6889133453369,1.0,1.63689124584198,9.5417137145996,1.06548058986664,8.74923896789551,31.04541015625,2.0,0.965489387512207,0.456870913505554,6.34143400192261,74.0500030517578,29.2115936279297,0.0,0.234230920672417,0.0,5.61419296264648,4.92477178573608,0.0,23.8792247772217,3.0,1.0,12.8350505828857,4.02929449081421,0.151374712586403,0.548010885715485,0.0,0.322217762470245,16.3718814849854,2.28259062767029,0.302046418190002,0.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,13.0666666030884,-0.0366798937320709,0.584787964820862,0.0,0.0,0.0339780114591122,13.0,1.0,0.0,10.0,732.109069824219,0.0,14.0,0.0,717.381164550781,0.0,0.288675129413605,1.0,-0.0256960652768612,705.705749511719,0.0,-0.00233474373817444,646.311584472656,0.0,656.0,0.0,574.810729980469,0.0,0.492799282073975,11.0,0.5,0.348461717367172,0.0,0.0769230797886848,0.0,0.246399641036987,4.00271654129028,0.0,0.0,0.157735019922256,0.0,0.0,1.0,11.080849647522,0.111535504460335,319.0,0.602951467037201,0.0,6.85312223434448,0.0788675099611282,60.0,0.0,1609.03002929688,0.0,4.6448860168457,17.4944458007812,0.0,2.97465872764587,12.0626316070557,0.0,2.0,16.2458248138428,0.0,1.8688896894455,7.80806064605713,1.19650459289551,5.48407554626465,16.0520210266113,2.0,0.0,0.757668137550354,3.74740028381348,32.6699981689453,14.9965543746948,0.0,0.473252266645432,1.0,17.1586456298828,2.18436026573181,0.0,12.6644620895386,0.0,1.0,0.0,1.41957592964172,0.0,0.141421362757683,0.0,0.0618683211505413,16.0,0.915403425693512,0.0,0.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,3.0,-0.0248940158635378,0.0,0.0,0.0,-0.0497880317270756,4.0,0.0,0.0,0.0,144.702377319336,0.0,1.0,0.0,115.754745483398,0.0,0.0,0.0,0.0248940158635378,69.4671401977539,0.0,0.0,26.0635776519775,0.0,10.0,0.0,0.0,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.68200039863586,0.0,14.0,0.602510631084442,0.0,2.10356736183167,0.0,10.0,0.0,37.0200004577637,0.0,1.13389337062836,19.4255065917969,0.0,0.642857134342194,3.41421365737915,0.0,0.0,6.90347480773926,0.0,0.0,1.91421353816986,0.0,1.0,5.90347480773926,2.0,0.0,0.0,0.5,0.0,8.71275329589844,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0995760634541512,4.0,0.0,0.0,2.0
+InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,5.17479181289673,-0.163181290030479,1.80700981616974,2.0,0.244888201355934,0.0398467965424061,2.28435444831848,0.0,0.0,1.0,1243.77893066406,1.0,35.0,0.0,1501.87438964844,0.0,1.69714093208313,2.0,-0.401315569877625,2234.20458984375,0.0,0.380061894655228,2443.60107421875,0.738833427429199,526.0,0.0,1904.44226074219,0.0,4.52908420562744,0.0,0.5,7.65756464004517,0.0,0.766309440135956,7.0,11.6955518722534,0.825481832027435,16.5081443786621,8.84905338287354,1.85788643360138,0.0,0.0,0.0,10.3512229919434,2.5028281211853,217.0,0.723755717277527,0.0352668538689613,5.64225053787231,3.23729252815247,96.0,0.113163016736507,783.049987792969,1.6836930513382,4.55693292617798,21.8723449707031,0.737787961959839,3.51713538169861,13.6103658676147,2.0,3.0,20.9925518035889,2.0,2.30671811103821,8.35794830322266,1.48100566864014,8.05367279052734,32.763298034668,3.0,0.0,0.76691722869873,7.05027866363525,,39.9813804626465,0.0,0.430223941802979,0.0,0.0,5.84164619445801,2.0,39.9677352905273,1.0,1.0,3.63971734046936,4.27511739730835,0.0925925895571709,0.7866490483284,0.0,0.534853518009186,14.4099721908569,2.70922517776489,0.35532808303833,0.0
+InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,5.080078125,-0.0839909091591835,2.53844237327576,10.0,0.135983243584633,0.00445620203390718,2.08601188659668,0.0,0.0,0.0,1242.82580566406,0.0,38.0,5.0,1529.08776855469,0.0,1.54314255714417,2.0,-0.101228602230549,2303.86108398438,0.0,-0.2495988458395,2518.5166015625,0.656827688217163,592.0,0.0,2031.42248535156,0.0,4.3491005897522,0.0,0.5,7.69994640350342,0.0,0.0,2.0,12.7544097900391,0.0,17.2629127502441,0.0,1.24713397026062,7.0,0.0,0.0,9.54488849639893,1.77001464366913,250.0,0.851939380168915,0.0614449754357338,5.48376941680908,2.27784895896912,106.0,0.116451077163219,499.049987792969,2.20988535881042,4.21725702285767,22.8723449707031,0.0,3.12944197654724,13.7316865921021,3.0,0.0,22.6604595184326,0.0,2.24394965171814,9.01974487304688,1.55480360984802,8.53448677062988,35.3209190368652,0.0,0.0,0.855168044567108,7.78956651687622,94.8300018310547,44.0879402160645,0.0,0.491572797298431,0.0,3.81983685493469,6.83024263381958,0.0,43.3010635375977,0.0,1.0,14.0497217178345,5.66599321365356,0.16573129594326,0.556400775909424,0.0,0.436901986598969,13.9591836929321,3.65047097206116,0.453905135393143,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,3.78559994697571,-0.165794491767883,2.08540463447571,7.0,0.113039240241051,0.0952870771288872,1.55555558204651,1.0,0.0,0.0,1030.96740722656,0.0,25.0,5.0,1246.34375,0.0,1.00306725502014,0.0,-0.0541943870484829,1836.91455078125,0.0,0.0285146664828062,1711.94055175781,0.393802672624588,324.0,0.0,1171.33422851562,1.0,2.9106605052948,0.0,0.428571432828903,4.71656513214111,0.0,0.0,1.0,6.74198770523071,1.04397451877594,5.29611921310425,1.67081260681152,1.03717517852783,2.0,0.0279508493840694,0.0,8.28117847442627,1.38907468318939,182.0,0.793193876743317,0.114389039576054,4.74225807189941,1.59772276878357,84.0,0.155846387147903,519.039978027344,0.0,3.56240057945251,16.4399528503418,0.0,2.7032482624054,10.4138488769531,0.0,1.0,18.3294811248779,1.0,1.87449431419373,7.2708568572998,1.25759768486023,6.68555355072021,27.2432613372803,0.0,0.25,0.696886301040649,6.15541410446167,52.0099983215332,26.9942226409912,0.078567422926426,0.403339833021164,0.63245552778244,4.20685720443726,5.16485643386841,0.0,19.5232849121094,0.0,0.75,9.65257549285889,4.26659250259399,0.39694020152092,0.431473314762115,0.0,0.212104231119156,10.1730108261108,2.91870903968811,0.666987478733063,0.0
+InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,9.20918369293213,-0.269580870866776,1.81965374946594,8.0,0.0288675129413605,0.0625398606061935,5.9504132270813,2.0,0.0,0.0,1287.078125,1.0,27.0,8.0,1434.05639648438,0.0,1.14982986450195,0.0,0.0527611821889877,1836.19482421875,0.0,-0.10362783819437,1812.16625976562,0.0833333358168602,1004.0,0.0,1623.35498046875,0.0,2.10918354988098,3.0,0.454545468091965,2.78713035583496,0.333333343267441,0.481411129236221,0.0,3.64454054832458,5.57715082168579,0.793700516223907,1.59398782253265,0.956827700138092,3.0,0.0,0.0,12.99001121521,1.01747334003448,377.0,0.833942949771881,0.0526229776442051,7.1244912147522,1.16747057437897,100.0,0.0420931950211525,1605.0400390625,0.0,5.26084232330322,22.8544330596924,0.0,3.32289505004883,15.0791397094727,0.0,3.0,23.9936656951904,2.0,2.08745241165161,10.1858720779419,1.49697196483612,8.66006851196289,30.0212841033936,3.0,0.0,0.818955838680267,6.61106395721436,,29.1874694824219,0.0,0.490683525800705,0.63245552778244,15.0166501998901,5.00257158279419,0.0,25.8277587890625,0.0,0.833333313465118,11.0710687637329,4.16076517105103,0.185395404696465,0.67165869474411,0.0,0.400459736585617,17.3553714752197,2.60735750198364,0.176776692271233,0.0
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,5.10416650772095,-0.0264039076864719,1.25863134860992,10.0,0.115324452519417,-0.00393617665395141,2.83111119270325,0.0,0.0,0.0,1299.10607910156,0.0,24.0,6.0,1502.29272460938,0.0,1.32092034816742,0.0,-0.0354336723685265,2054.67749023438,0.0,0.0132399303838611,1999.25866699219,0.248005643486977,426.0,0.0,1526.74694824219,0.0,2.625896692276,0.0,0.444444447755814,4.19573211669922,0.0,0.0,0.0,5.75650215148926,0.0,5.8963303565979,0.0,1.40934145450592,6.0,0.0,0.0,10.9996757507324,2.02224636077881,226.0,0.752122461795807,0.0481125228106976,5.99385452270508,2.41060519218445,82.0,0.133165210485458,289.040008544922,0.0,4.93560838699341,46.8510131835938,0.0,3.24804782867432,11.7067422866821,0.0,0.0,24.8069496154785,0.0,2.43640160560608,7.57538747787476,1.46829330921173,7.11872529983521,39.613899230957,0.0,0.0,0.845043420791626,5.54565334320068,0.0,43.5173721313477,0.0,0.419675558805466,0.0,4.93842363357544,4.6497368812561,0.0,51.0394058227539,0.0,0.800000011920929,14.9440269470215,3.41102242469788,0.136082768440247,0.849628865718842,0.0,0.103662103414536,12.4567470550537,2.17979550361633,0.350732952356339,4.0
+InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,7.93499994277954,-0.427885949611664,2.98981118202209,2.0,0.329530596733093,-0.00616595475003123,3.70408153533936,1.0,0.0,4.0,1758.13452148438,2.0,46.0,0.0,2092.56127929688,0.200000002980232,2.11449432373047,2.0,0.0275149717926979,3021.44165039062,0.117851130664349,0.0242754928767681,3135.76635742188,0.97556185722351,1297.0,0.0,3042.1279296875,0.0,6.14030265808105,6.0,0.333333343267441,9.12922191619873,0.0,0.200000002980232,4.0,10.1778497695923,3.2093026638031,7.17539262771606,3.49456715583801,2.67461323738098,0.0,0.127240225672722,0.0,14.6040258407593,3.43654584884644,396.0,0.653993666172028,0.225366085767746,8.69950199127197,3.42996501922607,134.0,0.301487296819687,2104.07006835938,1.28049027919769,7.0288348197937,30.0068016052246,1.90000247955322,5.58913707733154,18.1898708343506,2.0,2.0,30.1552925109863,2.0,3.85256600379944,11.9012327194214,2.34076189994812,10.8681240081787,45.8666915893555,6.0,0.0,1.45734167098999,10.0932712554932,96.3000030517578,55.0207138061523,0.19245009124279,0.92769855260849,0.0,6.79064464569092,7.70803689956665,3.0,53.9104270935059,2.0,0.5,17.0301761627197,5.21671295166016,0.383276641368866,1.14418661594391,0.0456435456871986,0.842974901199341,19.7530860900879,3.9629693031311,0.594116032123566,0.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,3.11111116409302,-0.0370451211929321,0.144337564706802,2.0,0.0,0.0262137614190578,1.79999995231628,1.0,0.0,1.0,319.698303222656,0.0,7.0,0.0,336.064819335938,0.0,0.20412415266037,1.0,-0.0205103885382414,376.606994628906,0.0,-0.00529392994940281,254.740447998047,0.0,64.0,0.0,77.1227722167969,0.0,0.492799282073975,3.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.169270530343056,0.0,0.0,1.0,4.57869625091553,0.167420729994774,60.0,0.376152127981186,0.0527046285569668,2.66485953330994,0.124555848538876,34.0,0.0235702265053988,200.029998779297,0.0,1.75435984134674,9.49444484710693,0.0,1.15217506885529,5.81999111175537,0.0,0.0,9.24582481384277,0.0,0.703065752983093,3.9318516254425,0.425709664821625,2.91228413581848,10.218207359314,2.0,0.0,0.0743570029735565,2.30209517478943,32.6699981689453,8.16273975372314,0.0,0.0192450098693371,1.0,6.08364343643188,1.59538793563843,0.0,3.83036923408508,2.0,0.666666686534882,0.0,1.10517168045044,0.102062076330185,0.100000001490116,0.0,0.0660639554262161,6.125,0.348461717367172,0.0721687823534012,
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,7.51300716400146,-0.245654344558716,1.7287585735321,10.0,0.103465132415295,-0.0653489530086517,4.73338222503662,0.0,0.0,0.0,1299.17041015625,2.0,31.0,8.0,1477.47668457031,0.333333343267441,2.08073353767395,1.0,0.163060948252678,1996.11413574219,0.20412415266037,-0.078241765499115,1908.12280273438,0.576132595539093,1040.0,0.0,1540.85986328125,0.0,4.12805366516113,0.0,0.461538463830948,5.11439657211304,0.0,0.94494080543518,1.0,5.82603883743286,3.53533577919006,2.45254445075989,2.88494110107422,1.43263149261475,4.0,0.0,0.0,12.9774408340454,1.59116077423096,426.0,0.953983008861542,0.0555555559694767,6.93442583084106,1.47534155845642,106.0,0.0706150457262993,1101.0400390625,0.0,5.57166004180908,31.0361614227295,0.81649661064148,3.33383083343506,15.4578189849854,0.0,3.0,25.6121978759766,1.0,2.06583952903748,9.9198522567749,1.28309404850006,9.30275917053223,38.0025863647461,2.0,0.0,0.685382962226868,7.37979888916016,35.5299987792969,38.7770576477051,0.0,0.392142742872238,0.0,9.90748405456543,5.11881542205811,0.0,28.2801055908203,0.0,0.857142865657806,14.4015293121338,3.89253330230713,0.16666667163372,1.12360525131226,0.102062076330185,0.454747587442398,17.3553714752197,2.48553776741028,0.23848395049572,1.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,4.0,-0.109142914414406,0.319035589694977,2.0,0.0170103460550308,0.0139139862731099,2.28571438789368,0.0,0.0,0.0,429.152160644531,0.0,11.0,4.0,460.870361328125,0.0,0.402368932962418,1.0,0.0307378731667995,546.823059082031,0.0,-0.128197506070137,455.392456054688,0.117851130664349,121.0,1.0,253.048461914062,1.0,1.08925569057465,0.0,0.5,1.33925569057465,0.0,0.0,1.0,1.37377345561981,0.0,1.0,0.0,0.260300755500793,1.0,0.0,0.0,5.24221324920654,0.250304788351059,90.0,0.754344582557678,0.0248451996594667,2.75321388244629,0.180872112512589,44.0,0.0124225998297334,199.039993286133,0.0,1.70935046672821,11.8544330596924,0.0,1.07360363006592,7.39734125137329,0.0,0.0,11.1906356811523,3.0,0.586622178554535,4.8425350189209,0.307913690805435,3.78362226486206,13.5502986907959,0.0,0.200000002980232,0.0854465588927269,3.09851837158203,68.0100021362305,12.8823909759521,0.0,0.034988209605217,0.0,3.30192732810974,2.03653573989868,0.0,8.49511051177979,0.0,1.0,4.29827976226807,1.41711032390594,0.102062076330185,0.134364366531372,0.0,0.230345711112022,8.10000038146973,0.569035589694977,0.0589255653321743,0.0
+InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,18.5562133789062,-0.432945042848587,6.47599363327026,25.0,0.408600777387619,0.0794775411486626,11.2753019332886,2.0,0.0,0.0,4264.60888671875,0.0,83.0,16.0,4979.916015625,0.0,5.20675182342529,4.0,0.011536018922925,7022.80517578125,0.577350258827209,0.0198524110019207,7465.72509765625,1.36602544784546,11070.0,0.0,7185.51123046875,0.0,9.18268394470215,4.0,0.5,12.594898223877,0.300000011920929,0.622772395610809,3.0,16.6603031158447,11.5299348831177,9.47722816467285,5.55773210525513,4.08025169372559,8.0,0.0,0.0,29.7386074066162,4.78781795501709,1794.0,0.930908501148224,0.138888895511627,18.5167102813721,5.29584264755249,264.0,0.173610210418701,6766.10986328125,1.77920365333557,14.4509553909302,67.9822845458984,0.0,9.95927715301514,36.053466796875,2.0,4.0,74.1736373901367,0.0,6.76047611236572,23.7607192993164,4.67465209960938,22.8451671600342,92.9803619384766,6.0,0.0,2.75729990005493,17.6946544647217,134.990005493164,95.3260955810547,0.0,1.93922328948975,0.0,0.0,14.1782999038696,0.0,93.827537536621,4.0,1.0,47.9925193786621,11.7683525085449,0.416666656732559,2.27172470092773,0.0646305605769157,0.712259769439697,41.1694107055664,7.80030679702759,0.489859610795975,0.0
+InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,7.78799343109131,-0.393336892127991,3.1780207157135,2.0,0.372563749551773,-0.050428744405508,3.6800000667572,0.0,0.0,4.0,1815.18688964844,2.0,50.0,0.0,2179.55126953125,0.200000002980232,2.73552751541138,3.0,-0.00929171871393919,3222.60229492188,0.262188702821732,0.0454824157059193,3377.220703125,1.089315533638,1430.0,0.0,3171.91845703125,0.0,7.20385980606079,6.0,0.333333343267441,11.11021900177,0.0,0.200000002980232,4.0,12.7608585357666,3.2093026638031,7.17539262771606,3.49456715583801,3.07863640785217,0.0,0.127240225672722,0.0,15.0122747421265,4.12084150314331,417.0,,0.277311682701111,8.88207626342773,4.18836498260498,142.0,0.393492609262466,2159.080078125,1.77613854408264,7.39244318008423,31.781270980835,2.34654211997986,5.86852264404297,19.1125202178955,2.0,2.0,31.7087574005127,2.0,4.0781135559082,12.247184753418,2.52015900611877,11.6331567764282,49.8629684448242,6.0,0.0,1.52538549900055,10.6367406845093,110.129997253418,60.3490829467773,0.16666667163372,0.991134285926819,0.0,6.79064464569092,8.13015460968018,3.0,57.0169906616211,2.0,0.5,17.0301761627197,5.64428043365479,0.498593986034393,1.38454484939575,0.0983481705188751,0.901853799819946,20.7270412445068,4.1104941368103,0.846446871757507,0.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,10.2849998474121,-0.361113160848618,5.03883171081543,16.0,0.36704757809639,0.0241222865879536,6.02770090103149,0.0,0.0,0.0,3178.17797851562,0.0,64.0,8.0,3837.17309570312,0.0,5.5665111541748,7.0,0.112716481089592,5824.39501953125,0.866025388240814,-0.013617554679513,6242.1796875,1.54825413227081,3614.0,0.0,5897.943359375,1.0,8.33922290802002,0.0,0.5,12.3828163146973,0.0,0.0,2.0,18.9936370849609,0.0,13.0609722137451,0.0,2.99742436408997,6.0,0.0,1.0,18.5214252471924,3.97837042808533,832.0,0.896371245384216,0.0902777761220932,11.7927474975586,5.30965948104858,196.0,0.179156795144081,1514.15002441406,6.50976037979126,9.59864616394043,61.8479270935059,0.0,6.48953294754028,25.7587833404541,3.0,0.0,67.0414047241211,0.0,4.6714391708374,16.175687789917,3.52950191497803,17.562255859375,81.6390533447266,0.0,1.0,2.13690209388733,12.5186796188354,229.710006713867,86.2154388427734,0.0,1.22671616077423,0.0,9.63172817230225,10.4897203445435,0.0,97.7815780639648,2.0,1.0,25.0386791229248,9.35740375518799,0.25,1.75760328769684,0.0969458445906639,0.790047883987427,28.0193901062012,7.13823366165161,0.534966230392456,0.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,2.31952667236328,-0.0882934257388115,0.333333343267441,5.0,0.0277777779847383,-0.00176034099422395,1.27999997138977,0.0,0.0,1.0,410.767578125,1.0,9.0,5.0,464.388854980469,0.0,0.333333343267441,0.0,0.000579445681069046,490.266815185547,0.0,7.68957906984724e-05,399.434936523438,0.0833333358168602,87.0,0.0,189.687911987305,0.0,0.70710676908493,1.0,0.400000005960464,0.916666686534882,0.0,0.0,0.0,0.942809045314789,0.0,1.0,0.0,0.314661234617233,1.0,0.0,0.0,5.07945680618286,0.331264495849609,79.0,0.870695114135742,0.087630569934845,3.13198447227478,0.273924201726913,46.0,0.0826685503125191,252.009994506836,0.0,2.23265886306763,9.77446937561035,0.0,1.3380241394043,6.10444784164429,0.0,0.0,10.6641836166382,0.0,0.860139191150665,4.46632671356201,0.491639584302902,3.73552012443542,10.3320922851562,1.0,0.0,0.172737121582031,2.64982986450195,12.5299997329712,9.66418361663818,0.0,0.0783464834094048,0.0,6.94562911987305,2.07697582244873,1.0,5.66418409347534,0.0,0.666666686534882,6.08555364608765,1.44570577144623,0.268728733062744,0.179558381438255,0.0,0.17878982424736,5.76000022888184,0.589255630970001,0.294627815485001,0.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,5.77777767181396,-0.337742358446121,0.670489072799683,0.0,0.0,0.359437346458435,4.3878116607666,0.0,0.0,1.0,820.031860351562,0.0,16.0,0.0,895.083557128906,0.0,1.10517168045044,0.0,-0.39618182182312,1123.84509277344,0.0,0.28693875670433,1023.17156982422,0.0,319.0,0.0,886.213745117188,3.0,1.30262875556946,1.0,0.5,2.45553708076477,0.0,0.595275402069092,2.0,2.7310836315155,0.819827675819397,2.38110160827637,3.46729731559753,0.485017627477646,0.0,0.0,2.0,9.39012813568115,0.697168111801147,166.0,0.866917252540588,0.0180421955883503,5.11545133590698,0.655602872371674,64.0,0.0365953594446182,718.059997558594,0.0,3.60706901550293,23.5126934051514,0.0,1.68543088436127,10.5520420074463,0.0,3.0,17.6135902404785,0.0,1.23819923400879,6.61339235305786,0.682373344898224,5.96255350112915,25.9030170440674,4.0,4.0612621307373,0.463609933853149,3.63973236083984,,21.7315120697021,0.0,0.144208952784538,0.0,0.0,3.40121817588806,2.0,25.4038944244385,0.0,1.0,1.07456994056702,2.16166663169861,0.0680413842201233,0.533665716648102,0.0,0.360783010721207,12.0714282989502,1.70418262481689,0.164266422390938,1.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,5.61224508285522,-0.026647724211216,0.0555555559694767,0.0,0.0766553282737732,-0.243061184883118,3.515625,0.0,0.0,4.0,681.130615234375,0.0,16.0,0.0,706.594787597656,0.0,0.856304705142975,0.0,0.00106764759402722,827.613708496094,0.0,0.00247908150777221,817.472778320312,0.383276641368866,206.0,0.0,606.471252441406,0.0,2.47916269302368,2.0,0.428571432828903,2.86081576347351,0.0,0.0,0.0,3.16954231262207,0.0,3.96540641784668,0.0,1.00509333610535,0.0,0.0,0.0,9.44039058685303,1.10625565052032,114.0,0.721703469753265,0.0,5.6267523765564,1.08679091930389,50.0,0.0,397.059997558594,1.66881787776947,3.71944761276245,101.614059448242,0.0,2.78131771087646,9.723614692688,4.0,0.0,23.6337184906006,0.0,1.40377366542816,5.54011106491089,0.695703029632568,4.48929786682129,27.9620876312256,2.0,0.0,0.35623100399971,3.91238260269165,80.9199981689453,47.3452606201172,0.0,0.214285716414452,0.0,0.200000002980232,1.7799928188324,4.0,41.906608581543,0.0,0.75,3.61440801620483,0.753101885318756,0.0,0.382951110601425,0.0,0.443036794662476,12.0,0.268245965242386,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,3.23966932296753,-0.100861392915249,0.117851130664349,6.0,0.0,0.0023791769053787,2.0,,,0.0,366.640869140625,,9.0,4.0,391.148651123047,0.0,0.492799282073975,,-0.00613918621093035,466.898284912109,0.0,-0.0500536113977432,352.550903320312,0.0,90.0,,137.953765869141,,0.901047587394714,0.0,0.5,0.937443673610687,0.0,0.0,0.0,1.06903564929962,1.15470051765442,0.333333343267441,0.63245552778244,0.232675105333328,2.0,0.0,,5.16486310958862,0.208409935235977,77.0,0.815545678138733,0.0277777779847383,2.65734648704529,0.169471442699432,40.0,0.0237628296017647,217.020004272461,0.0,1.69802534580231,10.5489377975464,0.200000002980232,1.0724231004715,6.69023466110229,,1.0,9.99627590179443,0.0,0.58222097158432,4.3256983757019,0.347453951835632,3.53414583206177,12.3283681869507,0.0,0.0,0.117238402366638,2.7127788066864,29.4599990844727,10.3283681869507,0.0,0.0226804614067078,0.0,3.30192732810974,1.73736357688904,0.0,4.66418409347534,0.0,1.0,5.65685415267944,1.37377345561981,0.0833333358168602,0.142576977610588,0.0,0.205934926867485,7.11111116409302,0.686886727809906,0.142258897423744,
+InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,7.31985712051392,-0.234181568026543,1.71453738212585,10.0,0.109708048403263,0.137000605463982,3.81440448760986,0.0,0.0,0.0,1367.17810058594,1.0,32.0,9.0,1596.19555664062,0.0,1.50997591018677,0.0,-0.0358856171369553,2233.810546875,0.0833333358168602,0.00192019098903984,2405.55786132812,0.380039840936661,747.0,0.0,2208.69775390625,0.0,3.31168484687805,0.0,0.444444447755814,5.94178485870361,0.0,0.0,1.0,8.12590408325195,2.52216148376465,1.75078201293945,1.0433896780014,1.21979415416718,3.0,0.0,0.0,11.2628583908081,1.64333522319794,284.0,0.618129670619965,0.0598527938127518,6.21952772140503,1.78433132171631,100.0,0.0614234358072281,709.039978027344,0.0,4.54209280014038,29.6216793060303,0.5,3.13607048988342,14.5875759124756,1.0,0.0,24.1141986846924,0.0,2.10910487174988,9.58135223388672,1.41550195217133,8.4764175415039,35.7811508178711,0.0,0.0,0.714063823223114,6.69366836547852,53.310001373291,38.0622100830078,0.0,0.390917837619781,0.0,13.8074445724487,5.66093254089355,0.0,38.7749366760254,0.0,0.800000011920929,13.2383785247803,4.58608055114746,0.185395404696465,0.616885542869568,0.0255155190825462,0.283767193555832,16.3718814849854,2.56053900718689,0.176031038165092,1.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,2.25,-0.0164020527154207,0.0,0.0,0.0,0.00947097409516573,4.0,0.0,0.0,0.0,202.214141845703,0.0,2.0,0.0,177.264175415039,0.0,0.40824830532074,0.0,-0.00710728205740452,156.362060546875,0.0,0.0,62.833869934082,0.0,18.0,0.0,0.0,0.0,0.40824830532074,0.0,0.333333343267441,0.0,0.0,0.5,1.0,0.0,1.0,0.0,2.0,0.327326834201813,0.0,0.0,0.0,4.21124362945557,0.0,19.0,0.755682706832886,0.0,1.94332885742188,0.0,16.0,0.0,101.01000213623,0.0,1.40467715263367,12.7127532958984,0.0,0.654653668403625,4.28445720672607,0.0,2.0,5.95173740386963,1.0,0.0,2.27005553245544,0.0,1.80209517478943,5.95173740386963,2.0,0.0,0.0,0.81649661064148,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,1.0,0.0,0.0,0.288675129413605,0.0,0.0280767232179642,5.0,0.0,0.0,1.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,8.10000038146973,-0.0322742648422718,0.144337564706802,0.0,0.0,0.0289574041962624,6.40000009536743,1.0,0.0,4.0,451.663146972656,0.0,10.0,0.0,442.697601318359,0.0,0.20412415266037,1.0,-0.0211941730231047,445.069641113281,0.0,-0.00434306636452675,412.456115722656,0.0,188.0,0.0,345.194702148438,0.0,0.492799282073975,6.0,0.5,0.594861328601837,0.0,0.125,0.0,0.55258584022522,3.65134453773499,0.0,0.0,0.182246178388596,0.0,0.0,1.0,7.54531621932983,0.207735031843185,116.0,0.672103881835938,0.0,4.42924308776855,0.211535513401031,40.0,0.0,674.030029296875,0.0,2.74241948127747,12.4944448471069,0.0,1.65503239631653,8.52709770202637,0.0,2.0,11.2458248138428,0.0,0.874708950519562,5.34606504440308,0.580877065658569,3.55873084068298,11.218207359314,4.0,0.0,0.271750599145889,2.509202003479,32.6699981689453,11.3289251327515,0.0,0.111803397536278,1.0,6.12046384811401,1.53818440437317,0.0,10.3289251327515,0.0,1.0,0.0,1.07014954090118,0.0,0.100000001490116,0.0,0.0583857148885727,11.0,0.564968049526215,0.0,
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,6.0,-0.141223073005676,0.0,0.0,0.0,-0.195368334650993,6.0,0.0,0.0,0.0,170.66926574707,1.0,4.0,0.0,154.852432250977,0.0,0.0,0.0,0.228310003876686,127.578620910645,0.0,-0.0316665060818195,96.8373794555664,0.0,56.0,0.0,66.9539566040039,0.0,0.0,4.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13110256195068,0.0,54.0,0.780843913555145,0.0,2.209805727005,0.0,22.0,0.0,214.029998779297,0.16666667163372,1.05958604812622,9.32340717315674,0.666666686534882,0.471249312162399,5.5355339050293,2.0,0.0,7.32836771011353,0.0,0.231161519885063,3.41421365737915,0.0912870913743973,2.06066012382507,6.32836771011353,4.0,0.0,0.020412415266037,1.20710682868958,49.689998626709,5.54893827438354,0.0,0.0,0.0,2.94168281555176,0.676776707172394,0.0,3.66418385505676,0.0,1.0,0.0,0.353553384542465,0.0,0.0,0.0,0.371823161840439,7.0,0.176776692271233,0.0,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13265323638916,-0.090660572052002,0.532657027244568,6.0,0.0,0.0124858040362597,3.26530623435974,,,0.0,492.451721191406,,11.0,4.0,529.390014648438,0.0,0.901047587394714,,-0.00854060240089893,645.596069335938,0.0,-0.0379810817539692,511.763366699219,0.0,166.0,,331.091003417969,,1.05047678947449,0.0,0.428571432828903,1.38447082042694,,0.0,1.0,1.6854807138443,0.894427180290222,0.965489387512207,1.14471423625946,0.259400397539139,2.0,0.0,,6.15104198455811,0.290459334850311,115.0,0.922457575798035,0.0277777779847383,3.21579432487488,0.271665543317795,50.0,0.0248451996594667,290.029998779297,0.142857149243355,2.17541480064392,12.9089260101318,0.0,1.14061212539673,8.26758480072021,,1.0,11.9965543746948,1.0,0.71400249004364,5.18154048919678,0.431203037500381,4.75544691085815,16.0482978820801,1.0,0.0,0.141808107495308,2.94016623497009,52.8199996948242,12.3286466598511,0.0,0.0676819086074829,,3.30192732810974,2.23148417472839,0.0,9.16246128082275,0.0,0.75,6.29469060897827,1.74555850028992,0.0833333358168602,0.249071195721626,0.0,0.186470657587051,9.09090900421143,0.788991153240204,0.142258897423744,
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,6.45333337783813,-0.202249526977539,0.358304977416992,0.0,0.077012374997139,0.104724012315273,5.33333349227905,1.0,0.0,1.0,560.079223632812,0.0,15.0,0.0,586.116027832031,0.0,1.11336660385132,1.0,-0.127821713685989,685.151123046875,0.0,0.0498066768050194,632.646728515625,0.232307806611061,272.0,0.0,518.903930664062,0.0,1.82679963111877,1.0,0.428571432828903,2.51716542243958,0.0,0.142857149243355,1.0,2.09006261825562,0.63245552778244,0.965489387512207,2.18224716186523,0.634818494319916,0.0,0.0,2.0,8.14001655578613,0.538956046104431,133.0,0.809408783912659,0.0,4.10362243652344,0.381697088479996,54.0,0.0,420.070007324219,0.577757060527802,3.1215512752533,24.1161251068115,0.0,1.31169557571411,10.430721282959,2.0,2.0,16.1941165924072,0.0,0.669717490673065,5.98526954650879,0.260017931461334,5.26460075378418,22.7433204650879,4.0,0.333333343267441,0.118283443152905,3.25796985626221,85.4899978637695,22.8540382385254,0.0,0.0835764557123184,1.41421353816986,0.0,2.34114027023315,2.0,25.4611034393311,0.0,0.75,1.5,0.959681570529938,0.0,0.577800571918488,0.0,0.34562623500824,13.0,0.426346361637115,0.0,1.0
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,5.671875,-0.143512085080147,0.840018510818481,6.0,0.0,0.00628252327442169,4.15224933624268,0.0,0.0,0.0,611.956970214844,1.0,14.0,4.0,656.833068847656,0.0,0.81649661064148,0.0,-0.00526176439598203,801.6083984375,0.0,-0.0343243405222893,702.356567382812,0.0,280.0,0.0,530.594482421875,0.0,1.07524120807648,1.0,0.444444447755814,1.62162148952484,0.0,0.111111111938953,1.0,1.81219387054443,2.45063710212708,0.965489387512207,1.61887037754059,0.300014048814774,2.0,0.0,1.0,7.81918334960938,0.388213247060776,171.0,0.842608034610748,0.0277777779847383,4.19209384918213,0.347315818071365,58.0,0.0237628296017647,520.030029296875,0.0,2.58593082427979,14.9089260101318,0.142857149243355,1.43862783908844,9.6817979812622,1.0,2.0,14.3286466598511,1.0,0.970399975776672,6.21954536437988,0.568886876106262,5.30497550964355,18.3803901672363,3.0,0.0,0.235598087310791,3.46798777580261,41.8199996948242,15.3286466598511,0.0,0.141670480370522,0.0,4.25141477584839,2.83077645301819,0.0,13.1624612808228,0.0,0.800000011920929,6.74402570724487,2.06282901763916,0.0833333358168602,0.242576986551285,0.0,0.27417328953743,11.0769233703613,1.10268676280975,0.117851130664349,0.0
+InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,6.62993574142456,-0.248921349644661,1.62857556343079,5.0,0.248749971389771,0.154204249382019,3.85484838485718,1.0,0.0,1.0,1739.97216796875,0.0,35.0,3.0,2047.27709960938,0.0,2.48182725906372,3.0,-0.082136370241642,2948.66162109375,0.16666667163372,0.0356410294771194,3016.94311523438,0.854316294193268,888.0,0.0,2547.84643554688,0.0,5.00266027450562,3.0,0.444444447755814,7.12658929824829,0.0,0.25,1.0,9.75466823577881,3.00788450241089,4.39421653747559,2.7623987197876,2.53184008598328,3.0,0.0,0.0,13.1282472610474,3.68189668655396,311.0,0.884173631668091,0.0767608880996704,7.93219137191772,4.62019157409668,110.0,0.2112747579813,1180.06994628906,1.44224953651428,7.21116828918457,38.2983703613281,0.0,4.99806213378906,15.7840929031372,1.0,2.0,33.8443412780762,1.0,3.93716096878052,9.7132511138916,2.69904756546021,9.83087253570557,48.0654106140137,4.0,0.0,1.74055171012878,7.39726877212524,83.0599975585938,52.3503837585449,0.0,0.906793415546417,0.0,4.46858263015747,5.84961462020874,2.0,52.4821090698242,0.0,0.800000011920929,11.9949750900269,4.41296148300171,0.136082768440247,1.49243760108948,0.0323152802884579,0.429036676883698,17.3553714752197,2.95849251747131,0.311449229717255,1.0
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,11.0769233703613,-0.105205483734608,0.471256941556931,0.0,0.0,-0.000899653183296323,13.0909090042114,0.0,0.0,9.0,602.90673828125,0.0,11.0,0.0,586.766906738281,0.0,0.40824830532074,1.0,-0.00447875773534179,566.572570800781,0.0,-0.000235530198551714,503.162384033203,0.0,444.0,1.0,450.078277587891,0.0,0.288675129413605,10.0,0.5,0.20412415266037,0.0,0.0,1.0,0.144337564706802,0.0,0.0,0.0,0.0456435456871986,0.0,0.0,0.0,9.00387954711914,0.0322748608887196,239.0,0.630816161632538,0.0,5.68953275680542,0.0228217728435993,52.0,0.0,1114.03002929688,0.5,3.76084089279175,15.9089260101318,0.0,2.34476637840271,10.6484184265137,1.0,0.0,13.8303689956665,1.0,1.48122346401215,6.77005577087402,0.92238312959671,5.01094913482666,14.6048383712769,1.0,0.0,0.563835024833679,2.88502788543701,63.3199996948242,11.8303689956665,0.0,0.336191564798355,0.0,15.159595489502,1.86324608325958,0.0,10.8303689956665,0.0,1.0,2.20812511444092,1.19251394271851,0.0,0.0645497217774391,0.0,0.221651524305344,14.0,0.754846334457397,0.0,0.0
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,6.80529308319092,-0.0540534742176533,1.24664199352264,12.0,0.0745356008410454,-0.0284371599555016,4.30178308486938,1.0,0.0,0.0,958.616821289062,0.0,21.0,9.0,1057.57214355469,0.0,0.90824830532074,0.0,-0.00840331241488457,1328.20788574219,0.0,-0.0181623548269272,1187.27197265625,0.16666667163372,606.0,0.0,847.483947753906,0.0,1.90646553039551,0.0,0.454545468091965,2.17398381233215,0.0,0.5,0.0,2.34318876266479,2.92057275772095,0.793700516223907,1.39247667789459,0.732135653495789,3.0,0.0,2.0,10.0377931594849,0.641809463500977,305.0,0.319064259529114,0.0598527938127518,5.49729824066162,0.560363829135895,82.0,0.0391895808279514,817.030029296875,0.0,3.94637417793274,18.079963684082,0.0,2.40324068069458,12.0875759124756,0.0,2.0,19.1909141540527,0.0,1.42757225036621,8.25401973724365,0.882434666156769,7.10620880126953,24.3294811248779,0.0,1.0,0.400378197431564,5.54212856292725,27.9599990844727,22.6618518829346,0.0,0.195322379469872,0.365148365497589,10.268575668335,4.09079313278198,0.0,16.1632976531982,0.0,0.833333313465118,9.12838077545166,3.1776864528656,0.185395404696465,0.447213590145111,0.0,0.148796811699867,13.4320983886719,1.94663918018341,0.179206877946854,0.0
+InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,4.24489784240723,-0.360834300518036,0.952015101909637,0.0,0.0195423923432827,-0.0262072198092937,2.34319519996643,0.0,1.0,3.0,509.767639160156,0.0,16.0,2.0,593.039794921875,0.333333343267441,1.12200844287872,2.0,0.301262348890305,812.725158691406,0.0,-0.287125289440155,582.422119140625,0.25,310.0,0.0,493.169769287109,0.0,2.28916168212891,0.0,0.5,2.90863704681396,0.0,0.0,0.0,3.23302745819092,0.0,2.52506470680237,0.0,0.377327859401703,4.0,0.0544331036508083,0.0,6.57654809951782,0.413099646568298,181.0,,0.0515597760677338,3.43675565719604,0.327450573444366,72.0,0.0492051392793655,142.080001831055,0.595275402069092,2.28478240966797,18.9523086547852,1.55976951122284,1.39687383174896,10.1293916702271,1.0,0.0,18.6259365081787,0.0,0.8557990193367,6.66470384597778,0.407811045646667,6.25553274154663,27.4200954437256,2.0,1.0,0.208117932081223,4.85859775543213,118.110000610352,21.4234485626221,0.235702261328697,0.0853527933359146,0.365148365497589,1.0,3.76564860343933,0.0,17.874942779541,0.0,1.0,3.69772696495056,2.46063017845154,0.321975260972977,0.235366374254227,0.0,0.577701210975647,10.5155553817749,1.74958980083466,0.435857951641083,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,2.51999998092651,-0.007046930026263,0.0833333358168602,6.0,0.0277777779847383,-0.0167579539120197,1.48760330677032,0.0,0.0,0.0,377.296203613281,0.0,8.0,4.0,401.463745117188,0.0,0.471404522657394,0.0,0.007046930026263,480.260833740234,0.0,-0.000226993244723417,343.092742919922,0.16666667163372,60.0,2.0,75.6475601196289,0.0,1.13807117938995,0.0,0.25,1.04044008255005,0.0,0.0,0.0,1.13807117938995,0.0,1.0,0.0,0.288675129413605,2.0,0.0,0.0,4.46410179138184,0.222222223877907,54.0,0.48931673169136,0.0277777779847383,2.40470051765442,0.19245009124279,36.0,0.0320750139653683,200.020004272461,0.0,1.62891709804535,8.7199764251709,0.0,0.996011316776276,5.98312759399414,0.0,0.0,8.33237075805664,0.0,0.51089733839035,3.80453038215637,0.286372244358063,3.23902487754822,10.664740562439,0.0,0.0,0.0641500279307365,2.54033637046814,52.0400009155273,9.02472877502441,0.0,0.00925925932824612,0.0,3.96540641784668,1.50166130065918,0.0,2.33237051963806,0.0,0.333333343267441,4.29827976226807,1.02437734603882,0.0833333358168602,0.16666667163372,0.0,0.0339698940515518,6.125,0.333333343267441,0.16666667163372,0.0
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,10.518627166748,-0.21440914273262,2.57867336273193,10.0,0.437412559986115,0.0363821424543858,5.51770114898682,1.0,0.0,4.0,2040.91125488281,1.0,43.0,10.0,2404.97509765625,0.0,1.86007499694824,1.0,0.00131367926951498,3439.95874023438,0.0680413842201233,-0.0419769361615181,4062.88598632812,0.733593225479126,1436.0,0.0,4307.9072265625,0.0,4.4484715461731,2.0,0.5,7.1388635635376,0.0,1.96161246299744,1.0,11.5645866394043,10.4634714126587,3.51675915718079,6.55764675140381,2.78597950935364,2.0,0.0,0.0,16.6061267852783,3.80039072036743,337.0,0.747982442378998,0.0641500279307365,9.36112594604492,5.31056833267212,128.0,0.0320750139653683,2714.03002929688,0.0,7.22648334503174,27.9089260101318,0.5,5.30542707443237,19.1564903259277,0.0,5.0,28.4948310852051,1.0,3.75798892974854,12.4127569198608,2.87208461761475,10.9423856735229,39.4352073669434,3.0,0.0,1.61739206314087,8.55290412902832,29.5400009155273,44.8266448974609,0.0,0.896752774715424,0.0,18.9434337615967,6.90863037109375,2.0,53.8232002258301,0.0,1.0,17.9223556518555,6.07832908630371,0.20412415266037,1.13878762722015,0.0510310381650925,0.365134090185165,22.2908096313477,3.75096321105957,0.102062076330185,0.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,4.76033067703247,-0.112928420305252,0.0,0.0,0.0158113874495029,0.091986671090126,4.48000001907349,1.0,0.0,0.0,370.547027587891,0.0,10.0,0.0,377.6416015625,0.0,0.90824830532074,1.0,-0.0836131647229195,427.261840820312,0.0,0.0268922243267298,349.820404052734,0.16666667163372,127.0,0.0,266.973541259766,0.0,1.30333185195923,1.0,0.400000005960464,1.48899304866791,0.0,0.5,1.0,1.64746475219727,1.0,0.333333343267441,2.0,0.376960664987564,0.0,0.0,1.0,6.03434610366821,0.366807729005814,72.0,0.808403134346008,0.0,2.95896434783936,0.327708035707474,40.0,0.0,310.049987792969,0.25,2.38121271133423,12.6289024353027,0.0,0.88113397359848,8.14626407623291,1.0,2.0,10.744101524353,0.0,0.504345059394836,4.57458591461182,0.239603415131569,4.04189395904541,13.5189418792725,3.0,0.0,0.0,2.24134039878845,76.75,12.5744714736938,0.0,0.0,1.0,0.0,1.5157356262207,1.0,11.4906749725342,0.0,0.666666686534882,1.41421353816986,0.877664387226105,0.0,0.528958976268768,0.0,0.157751485705376,10.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.34375,-0.123790875077248,0.0,0.0,0.0,-0.113162949681282,1.1851851940155,0.0,0.0,3.0,216.849029541016,0.0,4.0,3.0,229.107192993164,0.0,0.20412415266037,1.0,0.13036136329174,260.798461914062,0.0,-0.0509975180029869,100.654312133789,0.0,43.0,0.0,39.8707580566406,0.0,0.492799282073975,0.0,0.5,0.594861328601837,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.106345199048519,1.0,0.039283711463213,0.0,3.62589764595032,0.100116394460201,44.0,,0.0226804614067078,1.91954565048218,0.0185185186564922,30.0,0.00925925932824612,79.0199966430664,0.0,1.13327074050903,8.54893779754639,0.333333343267441,0.659336924552917,5.11288404464722,0.0,0.0,7.99627590179443,1.0,0.358319312334061,3.4318516254425,0.084078885614872,2.55873084068298,9.32836818695068,1.0,0.0,0.0185185186564922,2.05209517478943,30.2099990844727,5.10656118392944,0.144337564706802,0.0,0.0,3.30192732810974,1.41861128807068,0.0,2.66418385505676,1.0,1.0,2.82842707633972,0.492799282073975,0.102062076330185,0.0680413842201233,0.0,0.315179973840714,5.14285707473755,0.20412415266037,0.102062076330185,0.0
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,9.03125,-0.160487040877342,1.21269464492798,5.0,0.0587843731045723,-0.164350301027298,5.87755107879639,1.0,0.0,2.0,1175.71276855469,0.0,25.0,4.0,1289.5498046875,0.0,1.10649311542511,1.0,0.148728415369987,1617.03442382812,0.0,0.00216780556365848,1647.79052734375,0.319035589694977,804.0,1.0,1444.73779296875,0.0,2.52585816383362,5.0,0.454545468091965,2.76043796539307,0.0,0.0,1.0,3.69580769538879,0.0,2.10257887840271,0.0,0.910252571105957,2.0,0.0,0.0,12.0700979232788,1.15270662307739,317.0,0.818179786205292,0.0277777779847383,7.09253787994385,1.29520225524902,86.0,0.0320644564926624,1027.06005859375,0.5,4.93624353408813,36.6944198608398,0.0,3.12122869491577,14.2507123947144,1.0,0.0,24.2323989868164,1.0,2.16621041297913,9.07891750335693,1.44670987129211,7.5752387046814,30.3392391204834,4.0,0.0,0.788060188293457,5.72019958496094,66.5599975585938,32.1542167663574,0.0,0.385311663150787,0.0,11.577112197876,4.05061149597168,1.0,31.9696884155273,0.0,0.833333313465118,10.9631490707397,3.19717860221863,0.0833333358168602,0.474745899438858,0.0,0.423909604549408,17.0526313781738,1.93070554733276,0.107038088142872,2.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.55999994277954,-0.0354303121566772,0.0,2.0,0.0,-0.0288949124515057,2.28571438789368,0.0,0.0,2.0,578.768005371094,0.0,11.0,0.0,642.936950683594,0.0,1.78445708751678,1.0,0.0151210743933916,873.716613769531,0.25,-0.0129277408123016,624.490844726562,0.0,109.0,0.0,376.789611816406,0.0,1.60760700702667,2.0,0.25,3.65504050254822,0.0,0.94494080543518,2.0,3.25038290023804,3.57165241241455,0.5,2.40187382698059,1.14101088047028,0.0,0.0,0.0,6.8998122215271,2.11472511291504,70.0,0.649446964263916,0.0360843911767006,3.69568800926208,1.65225005149841,50.0,0.122984565794468,486.010009765625,0.0,3.97477006912231,10.7744693756104,0.0,1.81756365299225,7.77602100372314,0.0,3.0,10.3320922851562,0.0,1.66589295864105,4.49480056762695,0.580510377883911,5.01850748062134,15.6641836166382,3.0,0.0,0.415213376283646,2.60683298110962,17.0699996948242,11.6641836166382,0.0,0.0,0.0,1.5,2.82353281974792,0.0,10.3283681869507,1.0,0.333333343267441,4.1601676940918,1.02022004127502,0.0589255653321743,1.49456429481506,0.25,0.124263778328896,8.10000038146973,0.888071179389954,0.235702261328697,0.0
+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,9.09440040588379,-0.212716683745384,3.83591842651367,11.0,0.344697833061218,0.000404077698476613,5.50676393508911,0.0,0.0,0.0,2426.29956054688,0.0,53.0,6.0,2875.71923828125,0.0,4.49929523468018,4.0,-0.113961592316628,4276.69189453125,0.577350258827209,0.0560646504163742,4469.6083984375,1.34128963947296,2399.0,0.0,3942.80078125,0.0,7.44308948516846,0.0,0.461538463830948,10.3020887374878,0.0,0.766309440135956,0.0,14.6900253295898,3.15662884712219,12.5511426925659,6.50509548187256,2.81330037117004,8.0,0.0,2.0,17.0673828125,3.07616209983826,637.0,0.510628998279572,0.0629317909479141,10.1495666503906,3.81333756446838,164.0,0.171208724379539,1630.10998535156,4.30676078796387,8.40797328948975,48.3967666625977,0.0,5.63296222686768,22.4303569793701,3.0,3.0,51.7024192810059,0.0,3.58156704902649,13.7857303619385,2.51046848297119,14.7718133926392,64.9798049926758,3.0,1.0,1.50457644462585,10.860032081604,170.449996948242,69.1001434326172,0.0,0.92621511220932,0.0,3.48769187927246,8.51923656463623,0.0,66.1468048095703,0.0,0.857142865657806,17.4492378234863,6.93633079528809,0.168957859277725,1.62494599819183,0.0646305605769157,0.543857991695404,24.638671875,4.97932291030884,0.491633713245392,0.0
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,4.01388883590698,-0.121664300560951,1.31312894821167,2.0,2.61752843856812,0.114036560058594,1.36979782581329,0.0,0.0,1.0,2100.45629882812,0.0,46.0,0.0,2755.24291992188,0.0,3.01980042457581,2.0,-0.171507894992828,4812.90283203125,0.291666656732559,-0.719654262065887,4915.38671875,2.50982856750488,540.0,0.0,2932.30615234375,0.0,9.0721492767334,0.0,0.333333343267441,16.669075012207,0.0,0.0,4.0,29.0289497375488,0.0,7.18623638153076,0.0,8.7282886505127,0.0,0.0729166641831398,0.0,13.168984413147,14.6585521697998,188.0,0.737203598022461,0.54183828830719,6.99517583847046,22.8885707855225,112.0,1.89923989772797,234.100006103516,1.62865054607391,7.53335857391357,68.374397277832,0.0,7.72673320770264,14.9641017913818,2.0,0.0,33.0387916564941,2.0,5.53736019134521,8.45213508605957,3.75348925590515,9.30733489990234,73.9143829345703,0.0,0.0,2.00239324569702,8.54344654083252,74.5999984741211,145.584228515625,0.0833333358168602,0.71689248085022,0.0,0.0,7.15808343887329,2.0,129.548065185547,0.0,0.5,0.0,5.76642847061157,0.588782012462616,2.56434440612793,0.324377715587616,0.657990097999573,15.3900003433228,3.09830212593079,2.0444324016571,6.0
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,7.63888883590698,-0.112798593938351,0.321114271879196,0.0,0.0158113874495029,0.0917155593633652,6.25,1.0,0.0,4.0,469.340362548828,0.0,12.0,0.0,469.53076171875,0.0,0.5,1.0,-0.0830141082406044,492.973571777344,0.0,0.0257975775748491,452.365234375,0.16666667163372,241.0,0.0,355.061614990234,0.0,1.08925569057465,5.0,0.5,1.17258894443512,0.0,0.0,1.0,0.71129447221756,1.91925978660583,0.0,0.142857149243355,0.203561648726463,0.0,0.0,1.0,7.28542280197144,0.164600849151611,139.0,0.709003686904907,0.0,4.10312223434448,0.10823579877615,46.0,0.0,544.049987792969,0.25,2.58905863761902,14.6289024353027,0.0,1.56651949882507,9.39734077453613,1.0,1.0,12.744101524353,0.0,0.873744070529938,5.71874380111694,0.465486645698547,4.26168012619019,14.5189418792725,2.0,0.0,0.227304011583328,2.89565467834473,76.75,14.4082860946655,0.0,0.126759469509125,1.0,5.67623996734619,1.84216499328613,0.0,12.4906749725342,0.0,1.0,1.34123075008392,0.84427398443222,0.0,0.120710678398609,0.0,0.157817542552948,12.0,0.501885175704956,0.0,0.0
+InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,8.18685150146484,-0.260185122489929,0.444619983434677,0.0,0.0415165759623051,0.0969710946083069,6.97577857971191,1.0,0.0,3.0,575.878845214844,0.0,17.0,0.0,595.547302246094,0.0,1.04044008255005,2.0,-0.0804552808403969,673.410461425781,0.0,0.0449165627360344,619.081665039062,0.402368932962418,460.0,1.0,465.187927246094,0.0,2.41421365737915,3.0,0.5,1.70710682868958,0.0,0.0,2.0,1.49162459373474,0.608220219612122,0.965489387512207,0.622369885444641,0.478459000587463,0.0,0.0,2.0,8.32858562469482,0.300994545221329,218.0,0.824605405330658,0.0,4.2748236656189,0.222132593393326,62.0,0.0,574.080017089844,0.984629690647125,2.87393641471863,19.5378284454346,0.0,1.65558159351349,11.8449354171753,2.0,1.0,16.7406558990479,1.0,0.75258082151413,6.98526954650879,0.387283235788345,5.86857414245605,21.2899646759033,1.0,0.333333343267441,0.18934066593647,4.32235813140869,128.580001831055,21.6776790618896,0.0,0.0995018929243088,1.41421353816986,2.38110160827637,1.95284569263458,1.0,14.9889516830444,0.0,1.0,3.63971734046936,1.09341299533844,0.0,0.315277129411697,0.0,0.45179757475853,15.0,0.655150592327118,0.0,0.0
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,4.10763883590698,-0.0392419509589672,1.22197389602661,6.0,0.182469353079796,0.010010564699769,1.96875,0.0,0.0,0.0,1044.25732421875,0.0,26.0,4.0,1241.07421875,0.0,1.67619574069977,1.0,0.00809386279433966,1823.44653320312,0.20412415266037,-0.017004081979394,1816.60241699219,0.484410911798477,318.0,0.0,1313.25146484375,0.0,3.28246593475342,0.0,0.5,6.07522583007812,0.0,0.94494080543518,1.0,8.21102619171143,3.86175179481506,2.38110160827637,3.32610726356506,1.55802476406097,2.0,0.0,1.0,9.18942642211914,2.36946034431458,152.0,0.718124628067017,0.0439152084290981,4.98448848724365,2.73772287368774,80.0,0.100574560463428,690.030029296875,0.0,4.39161586761475,16.4944458007812,0.0,2.75434899330139,11.0520420074463,0.0,3.0,17.2458248138428,0.0,2.12017226219177,7.05967855453491,1.24250483512878,6.79689693450928,25.7167625427246,3.0,0.0,0.698824942111969,5.41425704956055,,27.9936656951904,0.0,0.300667107105255,1.0,4.50879764556885,4.96176481246948,0.0,25.4913864135742,1.0,1.0,7.18623638153076,3.45436930656433,0.122617043554783,1.10153687000275,0.129099443554878,0.0753476917743683,11.484375,2.29371356964111,0.297409504652023,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,3.1640625,-0.00503009604290128,0.811929047107697,8.0,0.0277777779847383,-0.00247596204280853,1.60000002384186,0.0,0.0,0.0,657.628723144531,0.0,14.0,7.0,748.883422851562,0.0,0.622008442878723,0.0,-0.000175877154106274,990.101684570312,0.0,-9.36767992243404e-06,836.441589355469,0.0833333358168602,144.0,1.0,432.028717041016,0.0,1.29197371006012,0.0,0.5,1.95425176620483,0.0,0.0,0.0,2.71106457710266,0.0,1.65096366405487,0.0,0.482122391462326,1.0,0.0,0.0,6.11880207061768,0.609116733074188,108.0,0.825667262077332,0.0518340393900871,3.60405921936035,0.679712653160095,56.0,0.0737416818737984,331.010009765625,0.0,2.60658812522888,11.3599882125854,0.0,1.773521900177,7.68179845809937,0.0,0.0,12.1661853790283,0.0,1.20779895782471,5.36017322540283,0.829344630241394,4.72284078598022,16.3323707580566,0.0,0.0,0.363746374845505,3.80187177658081,26.0200004577637,14.3323707580566,0.0,0.17153961956501,0.0,8.78097438812256,3.1080687046051,0.0,8.33237075805664,0.0,1.0,10.6178750991821,2.60960268974304,0.151374712586403,0.262891709804535,0.0,0.0153828430920839,7.63888883590698,1.43704426288605,0.282117545604706,0.0
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,4.93827152252197,-0.209177553653717,1.97235119342804,7.0,0.0592991858720779,-0.0547844134271145,2.29072308540344,0.0,1.0,0.0,926.654541015625,0.0,24.0,2.0,1110.23303222656,0.0,1.10549890995026,2.0,0.150061786174774,1585.07202148438,0.0,-0.0731065422296524,1339.57861328125,0.358304977416992,510.0,0.0,1113.43127441406,0.0,2.82367992401123,0.0,0.444444447755814,4.23187971115112,0.200000002980232,0.0,1.0,5.29344415664673,0.0,2.52506470680237,0.0,0.724245607852936,2.0,0.0628882050514221,1.0,8.60783767700195,0.964957296848297,260.0,0.73223340511322,0.104837149381638,4.92225551605225,0.964431703090668,92.0,0.120751820504665,404.059997558594,0.5,3.46727204322815,20.4033718109131,0.666666686534882,2.44121479988098,11.8280630111694,0.0,0.0,21.7682266235352,4.0,1.67827200889587,8.25401973724365,0.99939888715744,7.52682495117188,31.5116806030273,0.0,0.0,0.550380885601044,6.45066022872925,76.2600021362305,28.2619762420654,0.214076176285744,0.30786919593811,0.577350258827209,6.86643552780151,5.41139984130859,0.0,24.3769435882568,5.0,0.800000011920929,10.1808624267578,4.00326442718506,0.411054402589798,0.335732460021973,0.0,0.384926021099091,12.055401802063,2.89882826805115,0.671273171901703,0.0
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,15.4799995422363,-0.227630451321602,6.51268815994263,7.0,0.972487211227417,-0.0861458033323288,7.84765625,1.0,0.0,12.0,3793.55859375,1.0,79.0,4.0,4542.79345703125,0.0,3.69371318817139,1.0,0.133353546261787,6729.41943359375,0.235702261328697,-0.0011835447512567,7348.12646484375,1.10567438602448,8379.0,0.0,6702.08447265625,0.0,8.62204551696777,15.0,0.479999989271164,14.8657922744751,0.0,1.54697179794312,4.0,20.7547798156738,12.0341920852661,9.73582553863525,8.45406913757324,7.09309577941895,2.0,0.0833333358168602,0.0,29.7734088897705,12.0242528915405,1761.0,0.745088040828705,0.399425983428955,19.0037002563477,16.3666038513184,236.0,0.893241763114929,8924.0498046875,0.0,16.6085777282715,61.3344345092773,0.5,13.2548694610596,31.4845523834229,0.0,5.0,53.398307800293,1.0,10.9536046981812,21.0837211608887,8.23471736907959,19.522518157959,76.6710510253906,9.0,0.0,6.18428897857666,16.3239517211914,29.5400009155273,85.8773727416992,0.0833333358168602,4.45480728149414,0.0,0.0,14.0724639892578,5.0,87.629867553711,2.0,0.923076927661896,38.9654388427734,11.1420593261719,0.47696790099144,3.03668212890625,0.219913199543953,0.461381554603577,35.3107643127441,8.44656085968018,1.06582605838776,2.0
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,8.99173545837402,-0.212614670395851,0.487589716911316,0.0,0.0916609987616539,-0.118912316858768,5.68047332763672,1.0,0.0,4.0,746.938659667969,0.0,26.0,0.0,820.116760253906,0.0,1.25867366790771,2.0,-0.0366232059895992,1026.7890625,0.0,-0.0994823426008224,1072.81555175781,0.510085582733154,645.0,0.0,922.999877929688,0.0,3.51761436462402,1.0,0.5,4.11831283569336,0.0,0.0,1.0,4.85045528411865,0.31622776389122,4.83240985870361,1.13216090202332,0.906187057495117,0.0,0.0,2.0,9.48806381225586,0.80254328250885,251.0,0.842244505882263,0.0,4.82691526412964,0.765779078006744,78.0,0.0,718.099975585938,3.90926790237427,3.39213800430298,24.5012474060059,0.0,2.09698867797852,14.2925291061401,5.0,1.0,20.5707473754883,1.0,0.978321194648743,8.38264656066895,0.486869305372238,6.87061214447021,27.3418636322021,1.0,0.333333343267441,0.21563608944416,5.92870044708252,163.25,34.495361328125,0.0,0.0790456384420395,1.41421353816986,0.200000002980232,3.18461728096008,4.0,30.858377456665,1.0,1.0,3.96671056747437,1.81755936145782,0.0,0.508329510688782,0.0,0.748675048351288,18.0,1.01757073402405,0.0,0.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,12.3688888549805,-0.519023835659027,2.29109382629395,4.0,0.0555555559694767,-0.0902837142348289,7.42439746856689,0.0,0.0,4.0,1229.59497070312,5.0,29.0,2.0,1352.02099609375,1.78301441669464,0.666666686534882,0.0,0.398305952548981,1695.08544921875,0.0,-0.283496201038361,1634.99267578125,0.16666667163372,1767.0,0.0,1428.64172363281,0.0,1.79911375045776,11.0,0.5,2.95090103149414,0.0,0.0625,0.0,3.88759779930115,3.93795084953308,3.30192732810974,1.04504311084747,0.736499011516571,4.0,0.0294627826660872,0.0,14.9741163253784,1.02304577827454,644.0,0.830688774585724,0.0548540242016315,8.99367046356201,1.18211340904236,110.0,0.0733043998479843,2473.05004882812,0.0,5.85506391525269,27.8723449707031,0.0,3.85796165466309,17.0373229980469,0.0,2.0,28.3209190368652,0.0,2.53094530105591,11.846866607666,1.64000129699707,9.20195770263672,34.0953903198242,8.0,0.0,0.97466778755188,7.28209543228149,46.1500015258789,32.8735809326172,0.117851130664349,0.5744309425354,0.0,14.9108333587646,5.86873388290405,0.0,30.9851036071777,0.0,1.0,11.9529457092285,4.37867212295532,0.222222223877907,0.321975260972977,0.0,0.837394177913666,20.3136005401611,3.17443227767944,0.312285453081131,0.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,2.34375,-0.0315862894058228,0.0,0.0,0.0,0.032451119273901,1.1851851940155,1.0,0.0,2.0,241.054504394531,0.0,4.0,0.0,255.353698730469,0.0,0.20412415266037,1.0,-0.0246056914329529,290.967102050781,0.0,-0.00552362622693181,100.647361755371,0.0,43.0,0.0,39.5500373840332,0.0,0.492799282073975,4.0,0.5,0.594861328601837,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.182246178388596,0.0,0.111803397536278,1.0,4.13110256195068,0.207735031843185,44.0,0.644001483917236,0.0500000007450581,2.51502966880798,0.040824830532074,30.0,0.020412415266037,183.029998779297,0.0,1.74241960048676,8.49444484710693,0.0,1.19792556762695,5.11288404464722,0.0,0.0,8.24582481384277,0.0,0.782087981700897,3.4318516254425,0.157735019922256,2.55873084068298,9.21820735931396,2.0,0.0,0.040824830532074,2.05209517478943,32.6699981689453,4.99655437469482,0.144337564706802,0.0,1.0,4.24264049530029,1.41861128807068,0.0,2.66418385505676,0.0,1.0,0.0,0.492799282073975,0.102062076330185,0.100000001490116,0.0,0.0585289783775806,5.14285707473755,0.20412415266037,0.102062076330185,
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,3.11111116409302,-0.0385059863328934,0.144337564706802,0.0,0.0,-0.0434911251068115,1.79999995231628,1.0,0.0,2.0,258.424560546875,1.0,7.0,0.0,270.599090576172,0.0,0.20412415266037,1.0,0.0417371280491352,301.802093505859,0.0,-0.0228160358965397,206.690292358398,0.0,64.0,0.0,65.7576675415039,0.0,0.492799282073975,4.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.105219885706902,0.0,0.0,1.0,4.53935098648071,0.119935870170593,60.0,0.551067411899567,0.0456435456871986,2.67005133628845,0.105219885706902,34.0,0.020412415266037,200.039993286133,0.0,1.69775724411011,10.2689142227173,0.333333343267441,1.07511615753174,5.81999111175537,0.0,0.0,9.96519756317139,0.0,0.647994935512543,3.9318516254425,0.398262977600098,2.91228413581848,11.2696714401245,2.0,0.0,0.0730223581194878,2.30209517478943,41.9000015258789,8.9372091293335,0.0,0.0166666675359011,1.0,3.96540641784668,1.59538793563843,0.0,3.83036923408508,0.0,0.666666686534882,0.0,1.10517168045044,0.102062076330185,0.0577350258827209,0.0,0.135464951395988,6.125,0.348461717367172,0.0721687823534012,0.0
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,9.2421875,-0.0322742648422718,0.967147946357727,0.0,0.0,0.0289573762565851,6.97577857971191,1.0,0.0,10.0,807.391662597656,0.0,17.0,0.0,828.443725585938,0.0,0.20412415266037,1.0,-0.0211942940950394,878.677368164062,0.0,-0.00434269849210978,903.368896484375,0.0,397.0,0.0,901.614990234375,0.0,0.492799282073975,12.0,0.25,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.182246178388596,0.0,0.0,1.0,9.7879571914673,0.207735031843185,196.0,0.857378840446472,0.0,6.51502990722656,0.182246178388596,62.0,0.0,1311.03002929688,0.0,4.57084655761719,16.4944458007812,0.0,3.19792556762695,10.7697381973267,0.0,0.0,16.2458248138428,0.0,2.19630146026611,7.43185186386108,1.5070766210556,5.38715791702271,17.2182064056396,2.0,0.0,1.03317749500275,4.05209493637085,32.6699981689453,18.3289241790771,0.0,0.70759528875351,1.0,22.045597076416,2.83282470703125,0.0,18.3289241790771,0.0,0.333333343267441,0.0,1.98017168045044,0.0,0.100000001490116,0.0,0.0583857148885727,13.0666666030884,1.38397324085236,0.0,0.0
+InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,7.2664361000061,-0.271008849143982,1.96817409992218,5.0,0.0974764600396156,-0.011630610562861,4.11033010482788,2.0,0.0,0.0,1356.07336425781,0.0,30.0,3.0,1598.54260253906,0.0,1.85306262969971,0.0,-0.020808283239603,2251.80151367188,0.144337564706802,0.0313578136265278,2066.90502929688,0.308925569057465,1000.0,0.0,2162.55151367188,4.0,3.54271817207336,6.0,0.444444447755814,6.48503160476685,0.25,0.0,0.0,8.03734683990479,0.0,1.65096366405487,0.0,1.36811327934265,3.0,0.111803397536278,0.0,12.0722608566284,2.00336980819702,341.0,0.818222939968109,0.103113204240799,7.13015699386597,2.08462643623352,116.0,0.069741427898407,1474.08996582031,0.0,5.53765869140625,27.9384860992432,0.0,3.79800224304199,15.5791397094727,1.0,0.0,27.8774909973145,0.0,2.77125000953674,10.5662984848022,1.54632544517517,9.86524486541748,40.0928497314453,2.0,1.30587530136108,0.97493827342987,7.78614473342896,81.6500015258789,36.0095252990723,0.288675129413605,0.577849209308624,2.87443280220032,8.80267429351807,6.83472537994385,0.0,43.3934097290039,0.0,0.800000011920929,8.40223407745361,4.08220100402832,0.272165536880493,0.808241426944733,0.0559016987681389,0.549318730831146,16.84375,3.17876505851746,0.272165536880493,0.0
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,5.77777767181396,-0.199100345373154,0.619699478149414,0.0,0.00878410506993532,-0.135763257741928,4.3878116607666,0.0,1.0,3.0,505.751129150391,0.0,14.0,2.0,551.054260253906,0.0,1.11237239837646,2.0,0.24694661796093,680.2373046875,0.0,-0.077753022313118,504.855743408203,0.16666667163372,356.0,0.0,423.690490722656,1.0,1.7140154838562,0.0,0.444444447755814,1.81269025802612,0.0,0.0,1.0,1.80959224700928,0.0,0.825481832027435,0.0,0.265279024839401,2.0,0.0340206921100616,1.0,6.79843664169312,0.263820767402649,194.0,,0.0348563715815544,3.40177464485168,0.180461868643761,64.0,0.0299908090382814,218.080001831055,0.550321221351624,2.15172076225281,18.5378284454346,0.793700516223907,1.15478324890137,10.5520420074463,1.0,0.0,17.1279373168945,1.0,0.666757762432098,6.59222412109375,0.310281664133072,6.00792503356934,23.1200561523438,1.0,1.0,0.150962010025978,3.91844439506531,127.430000305176,18.344783782959,0.117851130664349,0.0548231154680252,0.365148365497589,1.65096366405487,2.79609513282776,0.0,15.0448522567749,1.0,0.800000011920929,4.14186000823975,1.77061343193054,0.151374712586403,0.213915511965752,0.0,0.42872342467308,12.0714282989502,1.31662976741791,0.243120849132538,0.0
+InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,6.43787002563477,-0.158165335655212,1.36769187450409,5.0,0.135838285088539,0.0437495745718479,3.32179927825928,2.0,0.0,2.0,1110.07092285156,0.0,28.0,5.0,1285.29052734375,0.0,1.145756483078,2.0,0.0449223928153515,1757.34606933594,0.0,-0.114078253507614,1783.37622070312,0.317509919404984,596.0,0.0,1480.482421875,0.0,2.80392289161682,2.0,0.5,4.99121141433716,0.333333343267441,0.25,1.0,6.55738353729248,2.98093318939209,2.94168281555176,3.26598644256592,1.30808699131012,1.0,0.0,1.0,10.6138029098511,2.06618690490723,279.0,0.78497314453125,0.0654083490371704,6.09103918075562,2.28798365592957,90.0,0.114277958869934,990.049987792969,0.142857149243355,4.72973823547363,20.6289024353027,0.0,3.27039837837219,13.1209554672241,0.0,2.0,21.076473236084,1.0,2.49168848991394,8.63022899627686,1.42127394676208,7.53480291366577,28.9346904754639,4.0,0.0,0.754258751869202,6.30224084854126,52.9799995422363,31.3496513366699,0.0,0.32911878824234,1.0,6.97049140930176,5.36687803268433,2.0,29.8476505279541,0.0,1.0,9.5262804031372,3.69942998886108,0.157617628574371,0.668660879135132,0.0,0.26007816195488,14.4099721908569,2.19055509567261,0.241395398974419,0.0
+InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,8.203125,-0.532015383243561,2.17660784721375,0.0,0.0205692183226347,0.327486306428909,5.55149745941162,0.0,1.0,3.0,1058.01403808594,0.0,29.0,2.0,1215.79016113281,0.0,2.05807828903198,2.0,-0.145696371793747,1655.97241210938,0.0,-0.0514290630817413,1555.29614257812,0.25,1085.0,0.0,1564.53173828125,0.0,3.07525610923767,0.0,0.5,4.62275695800781,0.0,0.125,2.0,5.64115619659424,0.534522473812103,6.34884834289551,3.29121708869934,0.586177706718445,5.0,0.0340206921100616,2.0,11.4571542739868,0.709533154964447,356.0,,0.0434052012860775,5.8409686088562,0.65148651599884,110.0,0.0508345440030098,627.109985351562,0.814325273036957,3.9720447063446,28.0322742462158,0.872871577739716,2.12755227088928,16.27565574646,2.0,2.0,27.2633380889893,2.0,1.39950120449066,10.3462448120117,0.76995187997818,10.0355644226074,40.1103553771973,4.0,4.0612621307373,0.457437932491302,6.67153072357178,162.809997558594,35.4770164489746,0.117851130664349,0.236771956086159,0.817190229892731,1.0,5.80589246749878,0.0,38.2806015014648,0.0,1.0,4.26370668411255,4.12524223327637,0.20412415266037,0.488340705633163,0.0,0.732638657093048,18.3402652740479,3.39449071884155,0.407100260257721,0.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,5.10416650772095,-0.0188184101134539,1.32471287250519,10.0,0.136886715888977,-0.0431985817849636,2.83111119270325,0.0,0.0,0.0,1160.93017578125,0.0,24.0,6.0,1333.83264160156,0.0,1.27614235877991,0.0,0.0187403708696365,1811.68762207031,0.0,0.00408648420125246,1717.30029296875,0.416666656732559,440.0,2.0,1185.3466796875,0.0,3.11453151702881,0.0,0.444444447755814,3.48781371116638,0.0,0.0,0.0,4.9586329460144,0.0,5.26933193206787,0.0,1.29506874084473,6.0,0.0,0.0,9.88658905029297,1.27869057655334,230.0,0.764797151088715,0.0481125228106976,5.43731164932251,1.53364551067352,82.0,0.106388509273529,489.040008544922,0.0,4.28698444366455,32.1454849243164,0.0,2.98888921737671,11.7067422866821,0.0,0.0,21.2358455657959,0.0,1.7744802236557,7.57538747787476,1.23432004451752,7.05539989471436,32.4716911315918,0.0,0.0,0.65843939781189,5.94414329528809,52.0400009155273,37.3562355041504,0.0,0.351151168346405,0.0,5.46963167190552,4.03467750549316,0.0,24.1393203735352,0.0,0.800000011920929,15.0080585479736,3.39886808395386,0.136082768440247,0.660660147666931,0.0,0.0893483683466911,12.4567470550537,2.18593811988831,0.350732952356339,2.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,3.40828394889832,-0.000107118183223065,0.19245009124279,5.0,0.0124225998297334,-0.0188273601233959,2.28571438789368,0.0,1.0,0.0,407.972198486328,0.0,11.0,4.0,443.266357421875,0.0,0.788675129413605,2.0,-0.0142387691885233,545.638305664062,0.0,0.00449582654982805,422.005798339844,0.16666667163372,120.0,0.0,187.31413269043,0.0,1.44868838787079,0.0,0.5,1.40419375896454,0.0,0.0,0.0,1.49826681613922,1.63299322128296,0.333333343267441,1.0,0.382407605648041,2.0,0.0,0.0,5.57311105728149,0.314776986837387,88.0,0.607918739318848,0.0277777779847383,2.91012239456177,0.308771222829819,46.0,0.0402003787457943,199.029998779297,0.5,2.09265899658203,11.9089260101318,0.0,1.24478983879089,7.56047773361206,0.0,1.0,11.2731170654297,0.0,0.666479587554932,4.69837713241577,0.441318511962891,4.26396894454956,14.7710237503052,1.0,0.0,0.176395237445831,3.00332260131836,34.1399993896484,12.660737991333,0.0,0.0202860198915005,0.0,3.30192732810974,1.95252978801727,0.0,7.49455308914185,0.0,1.0,5.65685415267944,1.44913530349731,0.0833333358168602,0.278470069169998,0.0,0.0585465095937252,8.10000038146973,0.919957399368286,0.131445854902267,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,2.33333325386047,0.102716021239758,6.140625,0.0,8.13638210296631,-0.126361042261124,0.478709995746613,0.0,0.0,2.0,4164.9453125,0.0,78.0,0.0,6187.4697265625,0.0,5.0,0.0,-0.694082379341125,12246.8056640625,0.75,0.196705862879753,13292.548828125,6.40625,680.0,0.0,6848.66748046875,0.0,19.625,0.0,0.333333343267441,42.875,0.0,0.0,0.0,86.328125,0.0,0.0,0.0,23.7589130401611,0.0,0.941946685314178,0.0,18.6067218780518,53.3493461608887,232.0,0.588476479053497,4.06130933761597,10.3033609390259,110.983833312988,172.0,13.5892601013184,214.119995117188,0.0,13.6068620681763,114.553039550781,0.0,17.2899150848389,17.0,0.0,0.0,49.4208488464355,0.0,15.9015398025513,9.5,13.7587175369263,12.25,133.881103515625,0.0,0.0,10.7297611236572,15.0,0.0,318.319915771484,0.875,7.26495933532715,0.0,0.0,13.75,0.0,321.417358398438,0.0,0.5,0.0,11.8125,3.5625,5.75434112548828,0.888375282287598,0.602841317653656,14.3520708084106,9.125,11.3125,12.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,5.32544374465942,-0.169310256838799,1.62775564193726,4.0,0.0959113389253616,0.0462423600256443,2.55999994277954,1.0,0.0,0.0,1041.53112792969,0.0,29.0,2.0,1230.83728027344,0.0,1.3893735408783,2.0,-0.407505929470062,1761.60913085938,0.0,0.376046687364578,1847.65576171875,0.416814535856247,470.0,0.0,1454.66540527344,0.0,3.26715970039368,2.0,0.5,5.18520259857178,0.0,0.16666667163372,2.0,7.75214290618896,2.436678647995,6.63197565078735,3.02611374855042,1.17214870452881,3.0,0.0,0.0,9.80440139770508,1.54383063316345,204.0,0.914157330989838,0.0414556711912155,5.53851985931396,2.00089716911316,88.0,0.0965318158268929,752.049987792969,0.94494080543518,4.11751079559326,20.0433826446533,0.0,2.97862076759338,12.5769853591919,1.0,2.0,19.8272018432617,2.0,2.02296876907349,8.04091262817383,1.48792099952698,7.41695213317871,29.4599361419678,4.0,0.0,0.867717504501343,6.12906551361084,70.5,32.9862174987793,0.0,0.424282401800156,0.5,1.96925938129425,5.04838275909424,1.0,31.4238185882568,0.0,1.0,9.57081317901611,4.15119504928589,0.113402299582958,0.576763868331909,0.0,0.489242106676102,13.4320983886719,3.02827024459839,0.314383894205093,0.0
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,4.88842964172363,-0.196324601769447,1.077632188797,0.0,0.0239986199885607,-0.0423004776239395,2.57142853736877,0.0,1.0,4.0,858.672119140625,0.0,18.0,3.0,991.879455566406,0.0,1.03745746612549,2.0,0.155019819736481,1340.83959960938,0.0,-0.122808493673801,993.441223144531,0.25,384.0,1.0,866.182556152344,1.0,2.38468384742737,0.0,0.444444447755814,3.01090502738953,0.0,0.0,0.0,3.33648824691772,0.0,2.52506470680237,0.0,0.661933183670044,4.0,0.113077633082867,0.0,8.15331840515137,0.826438367366791,215.0,,0.111281804740429,4.75172996520996,0.70060408115387,76.0,0.119003258645535,274.079986572266,0.5,3.43533277511597,24.89111328125,0.666666686534882,2.42537569999695,10.8364992141724,0.0,0.0,22.1354160308838,0.0,1.62788236141205,7.20270872116089,0.845230400562286,6.42463445663452,31.9098377227783,2.0,0.5,0.508405804634094,5.28236150741577,138.139999389648,26.0728435516357,0.235702261328697,0.251451313495636,0.338061690330505,1.31037068367004,3.99895071983337,0.0,22.8837566375732,0.0,0.800000011920929,5.69378614425659,2.63897085189819,0.287457466125488,0.35037836432457,0.0,0.369802713394165,11.484375,2.04432225227356,0.499262422323227,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.16666650772095,-0.183973640203476,0.0,1.0,0.0,0.0750105679035187,3.83999991416931,0.0,0.0,0.0,200.170608520508,1.0,5.0,0.0,184.141876220703,0.0,0.288675129413605,1.0,-0.0217447988688946,172.791488647461,0.0,-0.00594064220786095,132.582962036133,0.0,50.0,0.0,74.7263870239258,0.0,0.492799282073975,1.0,0.400000005960464,0.40824830532074,0.0,0.200000002980232,1.0,0.20412415266037,2.0,0.0,0.81649661064148,0.0680413842201233,0.0,0.0,0.0,4.30806064605713,0.0580769516527653,45.0,0.741032481193542,0.0,2.10095357894897,0.0240562614053488,24.0,0.0,154.020004272461,0.0,0.956172466278076,8.54893779754639,0.5,0.453263133764267,5.69867038726807,0.0,1.0,6.99627590179443,2.0,0.201184466481209,3.30806040763855,0.0589255653321743,2.30209517478943,7.77074480056763,2.0,0.0,0.0,1.47839784622192,26.2999992370605,5.99627590179443,0.0,0.0,0.0,0.333333343267441,0.696923434734344,0.0,3.33209204673767,1.0,0.666666686534882,1.41421353816986,0.20412415266037,0.0,0.0481125228106976,0.0,0.272876739501953,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,5.14285707473755,-0.0948336124420166,0.0,0.0,0.0,-0.0846392065286636,5.0,1.0,0.0,0.0,388.758178710938,0.0,6.0,0.0,369.235046386719,0.0,0.288675129413605,0.0,0.141528129577637,357.774169921875,0.0,-0.0368702225387096,289.829040527344,0.0,75.0,0.0,200.916656494141,0.0,0.40824830532074,4.0,0.5,0.55258584022522,0.0,0.0,0.0,0.288675129413605,1.63299322128296,0.0,0.0,0.31622776389122,0.0,0.0,0.0,6.54342746734619,0.47037199139595,61.0,0.682194530963898,0.0,3.68323659896851,0.253546267747879,28.0,0.0,268.029998779297,0.0,2.43716931343079,23.7854957580566,0.0,1.27053391933441,6.40577745437622,0.0,1.0,11.4020309448242,0.0,0.97746455669403,3.80806040763855,0.253546267747879,2.68252205848694,11.2358455657959,4.0,0.0,0.143747225403786,1.56294882297516,3.24000000953674,10.8845453262329,0.0,0.0,0.0,2.94168281555176,1.12993609905243,0.0,12.8069496154785,0.0,1.0,0.0,0.288675129413605,0.0,0.223606795072556,0.0,0.194723755121231,8.0,0.144337564706802,0.0,2.0
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,6.125,-0.0786714255809784,0.0,0.0,0.0,-0.0701884999871254,4.5,1.0,0.0,0.0,268.402252197266,0.0,8.0,0.0,265.09375,0.0,0.20412415266037,1.0,0.0912355184555054,265.697113037109,0.0,-0.0843341127038002,229.585571289062,0.0,102.0,0.0,159.579406738281,0.0,0.492799282073975,4.0,0.5,0.679412364959717,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.182246178388596,0.0,0.0,1.0,5.0255298614502,0.1709805727005,70.0,0.704835057258606,0.0,2.64748525619507,0.0705412477254868,32.0,0.0,252.050003051758,0.56462162733078,1.48252630233765,12.0433835983276,0.0,0.831697821617126,7.11288404464722,2.0,0.0,9.91000843048096,0.0,0.424317121505737,4.34606504440308,0.136514842510223,2.85162401199341,9.88239097595215,4.0,0.0,0.0223606806248426,1.9711971282959,73.129997253418,10.1034860610962,0.0,0.0,1.0,2.94168281555176,1.3690824508667,0.0,9.43529987335205,0.0,1.0,0.0,0.696923434734344,0.0,0.100000001490116,0.0,0.250739067792892,9.0,0.144337564706802,0.0,0.0
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,27.5625,-0.684777438640594,2.8762583732605,0.0,0.191798701882362,0.217532187700272,24.1229667663574,0.0,0.0,20.0,2751.74194335938,2.0,67.0,0.0,3028.30224609375,0.333333343267441,4.36735963821411,6.0,0.176066890358925,3817.12817382812,0.0,-1.26083564758301,4121.736328125,0.733301997184753,11054.0,1.0,4517.76220703125,0.0,6.76315259933472,14.0,0.476190477609634,8.44970035552979,0.0,0.60151731967926,6.0,12.2703666687012,7.78535652160645,18.2536315917969,8.43891620635986,2.86808753013611,0.0,0.0,0.0,29.6468296051025,3.33178734779358,1620.0,0.87755835056305,0.0,17.3447036743164,3.65672850608826,226.0,0.0,9214.16015625,7.8836121559143,13.6074419021606,61.9770240783691,3.92770051956177,8.61160182952881,38.5513114929199,7.0,4.0,54.8117485046387,6.0,5.67879629135132,23.26194190979,3.60171437263489,21.4922695159912,76.2852096557617,4.0,0.0,2.13798570632935,13.6391639709473,288.510009765625,78.1247863769531,0.0,1.36850333213806,0.0,14.2584552764893,10.2030916213989,10.0,91.8885192871094,0.0,0.90909093618393,35.7020988464355,7.80283355712891,0.0,1.8962630033493,0.0,1.58742237091064,50.0,4.33341693878174,0.0,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,6.69421482086182,-0.064105212688446,0.0833333358168602,1.0,0.0,-0.0765813440084457,5.28925609588623,1.0,0.0,1.0,406.188507080078,0.0,11.0,0.0,411.59375,0.0,0.492799282073975,1.0,0.0156038934364915,443.177154541016,0.0,0.00143692304845899,398.604095458984,0.0,176.0,0.0,326.5283203125,0.0,0.921654641628265,3.0,0.428571432828903,1.09341299533844,0.0,0.0,0.0,1.17466759681702,1.51967132091522,0.0,0.200000002980232,0.271764934062958,0.0,0.0,1.0,6.18023014068604,0.280407935380936,105.0,0.875546514987946,0.0,3.22244954109192,0.20635224878788,42.0,0.0,374.049987792969,0.669432938098907,2.07832026481628,14.0433835983276,0.0,1.08756589889526,8.69023418426514,2.0,0.0,11.910008430481,1.0,0.591231405735016,5.23991203308105,0.267434865236282,3.8120710849762,13.2144832611084,3.0,0.0,0.0949491783976555,2.70689940452576,73.129997253418,13.9889516830444,0.0,0.0166666675359011,1.0,2.40685200691223,1.63259243965149,1.0,12.4355783462524,1.0,0.75,2.14913988113403,1.04337978363037,0.0,0.229099437594414,0.0,0.254033863544464,11.0,0.402368932962418,0.0,0.0
+InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,6.02055168151855,-0.18057207763195,4.33130502700806,2.0,0.758997678756714,-0.00281045073643327,2.64412069320679,0.0,0.0,9.0,2061.10766601562,1.0,48.0,0.0,2570.13842773438,0.0,2.71815133094788,2.0,0.00770367262884974,4063.06591796875,0.235702261328697,-0.0109257949516177,4335.7607421875,1.08504247665405,1250.0,0.0,3458.48876953125,0.0,6.69865083694458,8.0,0.5,11.0493059158325,0.0,0.388067483901978,3.0,15.3331117630005,5.90816974639893,5.91708946228027,4.98152256011963,5.0820951461792,0.0,0.0721687823534012,0.0,15.2683506011963,8.40726089477539,472.0,0.96955794095993,0.327493518590927,9.74446964263916,11.3521718978882,140.0,0.699958086013794,2697.03002929688,0.0833333358168602,9.15160655975342,26.3234062194824,0.447213590145111,8.10033226013184,17.1125202178955,0.0,3.0,28.3283672332764,1.0,6.73385620117188,11.3430080413818,5.28741025924683,11.4497766494751,45.7670211791992,3.0,0.0,3.90157699584961,10.0531797409058,43.3699989318848,50.3246421813965,0.0833333358168602,2.88096141815186,0.0,10.5026302337646,8.49035167694092,4.0,41.9925537109375,1.0,1.0,20.5622844696045,6.93322563171387,0.428855359554291,2.00180125236511,0.20412415266037,0.390694141387939,17.4156379699707,5.38246870040894,0.957115232944489,0.0
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,4.83555555343628,-0.147959813475609,2.5759220123291,0.0,0.242063492536545,-0.22543115913868,2.40000009536743,0.0,0.0,12.0,1362.29150390625,2.0,31.0,4.0,1614.326171875,0.333333343267441,1.60947573184967,0.0,-0.067031167447567,2323.45483398438,0.0,0.0605561919510365,2298.24780273438,0.5,571.0,0.0,1653.79333496094,0.0,3.86641621589661,0.0,0.444444447755814,4.97002696990967,0.0,0.0,0.0,8.09933853149414,0.0,9.51926708221436,0.0,1.91560888290405,8.0,0.0,0.0,11.6614713668823,1.77332270145416,280.0,,0.0520833320915699,6.39368438720703,2.30344223976135,100.0,0.152568072080612,270.059997558594,0.0,5.25902843475342,50.3999519348145,0.0,3.85741233825684,12.861442565918,0.0,0.0,29.1353168487549,0.0,2.19124722480774,8.54171371459961,1.61290204524994,8.36366748809814,48.2706336975098,0.0,0.0,0.932097136974335,7.18527793884277,18.4599990844727,65.4706115722656,0.0,0.555804252624512,0.0,1.53261888027191,5.54163694381714,0.0,42.8632583618164,0.0,0.800000011920929,12.8930206298828,5.05364370346069,0.16666667163372,0.890355944633484,0.0,0.523164927959442,13.0050001144409,3.56174755096436,0.536491930484772,4.0
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,5.080078125,-0.0717527121305466,2.53844237327576,10.0,0.262178868055344,0.0102145653218031,2.08601188659668,0.0,0.0,0.0,1727.15197753906,0.0,38.0,5.0,2103.46752929688,0.0,1.54314255714417,2.0,-0.0514332093298435,3153.36572265625,0.0,-0.180026113986969,3470.5986328125,0.656827688217163,592.0,1.0,2836.1240234375,0.0,4.3491005897522,0.0,0.5,7.69994640350342,0.0,0.0,2.0,12.7544097900391,0.0,17.2629127502441,0.0,2.17456483840942,7.0,0.0,0.0,12.7085199356079,3.44091868400574,250.0,0.885336756706238,0.0614449754357338,7.06558513641357,4.74156284332275,106.0,0.17352993786335,442.049987792969,0.200000002980232,5.91639375686646,107.425109863281,0.0,4.4208607673645,13.7316865921021,0.0,0.0,33.1357192993164,0.0,3.58255457878113,9.01974487304688,2.28682661056519,8.53448677062988,56.2714385986328,0.0,0.0,1.42971575260162,7.78956651687622,60.1599998474121,76.1769180297852,0.0,0.776680588722229,0.0,3.81983685493469,6.83024263381958,0.0,118.756385803223,0.0,1.0,14.0497217178345,5.66599321365356,0.16573129594326,1.01051509380341,0.0,0.302769124507904,13.9591836929321,3.65047097206116,0.453905135393143,0.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.51999998092651,-0.164597168564796,0.0,1.0,0.0,0.126476287841797,1.79999995231628,0.0,0.0,0.0,377.447143554688,0.0,7.0,2.0,397.783996582031,0.0,0.577350258827209,0.0,-0.108617559075356,466.390472412109,0.0,0.037992499768734,316.25390625,0.0,61.0,0.0,109.178558349609,0.0,0.741581618785858,0.0,0.25,1.09341299533844,0.0,0.0,0.0,1.02022004127502,0.0,0.5,0.0,0.20674255490303,2.0,0.0,0.0,4.83798217773438,0.235394597053528,54.0,0.558733403682709,0.0166666675359011,2.44545483589172,0.176258653402328,36.0,0.0298142395913601,88.0400009155273,0.0,1.61483955383301,15.6221981048584,0.0,0.843632221221924,5.98312759399414,1.0,0.0,10.666618347168,2.0,0.508315861225128,3.78769373893738,0.229576617479324,3.37694931030273,15.8048448562622,0.0,0.5,0.081989161670208,2.19858479499817,84.8099975585938,11.336124420166,0.0,0.0,0.0,1.0,1.73736357688904,0.0,7.77965068817139,0.0,0.333333343267441,2.14913988113403,0.971404492855072,0.0833333358168602,0.191899105906487,0.0,0.217491880059242,6.125,0.451184451580048,0.16666667163372,0.0
+InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,8.44444465637207,-0.318532943725586,1.19747889041901,0.0,0.0991452634334564,-0.120017521083355,4.4963264465332,1.0,0.0,4.0,974.084228515625,1.0,32.0,0.0,1103.50927734375,0.0,1.32572078704834,1.0,0.164539396762848,1464.90405273438,0.0,-0.395425349473953,1562.07922363281,0.499979764223099,830.0,0.0,1299.62817382812,0.0,3.65507459640503,3.0,0.454545468091965,5.42832183837891,0.0,0.0,1.0,7.41556262969971,0.0,7.27411651611328,0.0,1.07959830760956,0.0,0.0,2.0,11.0361700057983,1.29679822921753,325.0,0.930159211158752,0.0261891391128302,6.2334156036377,1.42665159702301,94.0,0.0653670728206635,916.109985351562,2.74945116043091,4.42028713226318,34.2140007019043,1.62648916244507,2.9263744354248,15.2840929031372,5.0,0.0,25.8545761108398,0.0,1.83934283256531,9.45512580871582,1.07265913486481,7.93339157104492,35.5663452148438,4.0,0.333333343267441,0.500965774059296,6.81060647964478,155.410003662109,43.9893760681152,0.0,0.243076831102371,1.41421353816986,0.721124768257141,5.07336950302124,5.0,42.746940612793,0.0,0.833333313465118,4.38449954986572,3.54913663864136,0.0453609228134155,0.53071403503418,0.0,0.822011291980743,18.0499992370605,1.90129578113556,0.200232788920403,1.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.0,-0.0563381053507328,0.0,4.0,0.0,-0.012733674608171,6.0,0.0,0.0,0.0,247.237609863281,0.0,4.0,0.0,223.977874755859,0.0,0.0,1.0,-0.0030517578125,185.55012512207,0.0,-0.00335530028678477,139.16032409668,0.0,56.0,0.0,92.1725997924805,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,0.0,0.0,0.0,0.0,0.0,4.29499959945679,0.0,54.0,0.62628835439682,0.0,2.14638590812683,0.0,22.0,0.0,154.009994506836,0.0,1.04676640033722,7.77446889877319,0.0,0.493239730596542,5.5355339050293,0.0,1.0,6.33209180831909,1.0,0.220622062683105,3.41421365737915,0.0903391689062119,2.06066012382507,5.33209180831909,1.0,0.0,0.0261891391128302,1.20710682868958,17.0699996948242,4.33209180831909,0.0,0.0,0.0,5.67623996734619,0.676776707172394,0.0,3.33209204673767,5.0,1.0,0.0,0.353553384542465,0.0,0.0,0.0,0.139346495270729,7.0,0.176776692271233,0.0,0.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,4.16666650772095,-0.0776967480778694,0.0,0.0,0.0,0.059097658842802,2.66666674613953,1.0,0.0,0.0,169.15576171875,0.0,6.0,0.0,160.652328491211,0.0,0.20412415266037,1.0,-0.0777772441506386,153.962753295898,0.0,0.0226941145956516,118.846786499023,0.0,48.0,0.0,43.5250205993652,0.0,0.61237245798111,1.0,0.5,0.61237245798111,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.131200969219208,0.0,0.0,1.0,3.95699596405029,0.0734002366662025,36.0,0.406741470098495,0.0,1.85312235355377,0.0,24.0,0.0,79.0400009155273,0.0,0.897412657737732,8.85443305969238,0.0,0.513527154922485,5.69867038726807,0.0,1.0,7.41200971603394,0.0,0.146703124046326,3.34606528282166,0.0,2.09077024459839,7.41200971603394,2.0,0.0,0.0,1.73205077648163,56.4599990844727,7.35654258728027,0.0,0.0,1.0,0.5,0.866025388240814,0.0,4.0517430305481,0.0,1.0,0.0,0.0,0.0,0.0707106813788414,0.0,0.147364437580109,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,3.20000004768372,-0.0365616530179977,0.0,0.0,0.0,0.0336116552352905,3.0,1.0,0.0,0.0,155.774703979492,0.0,4.0,0.0,141.738693237305,0.0,0.288675129413605,1.0,-0.0252580642700195,131.109191894531,0.0,-0.00276192044839263,81.178466796875,0.0,31.0,0.0,14.9287261962891,0.0,0.577350258827209,1.0,0.5,0.288675129413605,0.0,0.333333343267441,0.0,0.0,1.41421353816986,0.0,0.0,0.199156388640404,0.0,0.0,1.0,4.00978231430054,0.0577350258827209,29.0,0.496519386768341,0.0,1.85312235355377,0.0,20.0,0.0,139.029998779297,0.0,1.05552649497986,7.49444532394409,0.0,0.597033798694611,4.99156379699707,0.0,2.0,6.24582433700562,0.0,0.0577350258827209,2.80806040763855,0.0,1.92166829109192,6.05202198028564,2.0,0.0,0.0,1.39384686946869,32.6699981689453,4.8303689956665,0.0,0.0,1.0,0.0,0.288675129413605,0.0,1.33209192752838,0.0,1.0,0.0,0.0,0.0,0.141421362757683,0.0,0.061939962208271,6.0,0.0,0.0,
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,4.83555555343628,-0.172083809971809,1.38413953781128,5.0,0.248154699802399,-0.156778424978256,3.32179927825928,0.0,0.0,2.0,1129.82739257812,1.0,24.0,4.0,1334.72595214844,0.0,2.87827062606812,1.0,0.15294186770916,1690.16064453125,0.40824830532074,0.00575218442827463,1475.34790039062,0.873700141906738,660.0,0.0,1248.18127441406,0.0,4.65575790405273,1.0,0.5,4.4578537940979,0.0,0.5,1.0,5.38220500946045,1.99053585529327,1.77103018760681,2.00788974761963,2.33361291885376,2.0,0.231455028057098,0.0,11.6253547668457,2.13516902923584,292.0,0.860375463962555,0.363080412149429,6.3803915977478,2.20566248893738,98.0,0.332137167453766,783.049987792969,0.5,6.54668951034546,35.7489128112793,0.666666686534882,3.6277871131897,13.5520420074463,1.0,2.0,24.2318420410156,1.0,1.9515814781189,8.22198104858398,1.29303812980652,8.92741012573242,45.6188163757324,2.0,0.0,0.654129087924957,6.22370290756226,46.5299987792969,31.4449653625488,0.235702261328697,0.438279777765274,0.0,4.25141477584839,3.81488442420959,1.0,28.8032245635986,0.0,1.0,8.66465663909912,3.0507926940918,0.534517824649811,2.25885272026062,0.364507406949997,0.428459763526917,14.4099721908569,1.79766476154327,0.611966192722321,2.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,3.53875231742859,-0.0528492480516434,1.97690010070801,10.0,0.0548540242016315,-0.0140511747449636,1.546875,0.0,0.0,0.0,893.448669433594,0.0,21.0,7.0,1068.49621582031,0.0,0.894173979759216,0.0,-0.0224783755838871,1542.29211425781,0.0,0.0356923528015614,1355.23425292969,0.191638320684433,274.0,1.0,911.324462890625,0.0,2.13240456581116,0.0,0.428571432828903,3.73455214500427,0.0,0.0,0.0,5.21580028533936,0.0,5.14592981338501,0.0,0.734138429164886,1.0,0.0255155190825462,0.0,7.52705049514771,1.04644501209259,171.0,0.865033209323883,0.110759600996971,4.51230764389038,1.19005692005157,78.0,0.144879311323166,443.019989013672,0.0,3.35381817817688,15.1344566345215,0.0,2.40281534194946,9.54360580444336,0.0,0.0,16.8303699493408,0.0,1.74249362945557,6.84333658218384,1.19888663291931,6.28625202178955,24.660737991333,0.0,0.0,0.643220901489258,5.42673015594482,39.1599998474121,22.660737991333,0.078567422926426,0.374415785074234,0.0,7.31527996063232,4.83833599090576,0.0,16.3838348388672,0.0,0.75,14.2854290008545,4.03695344924927,0.37359693646431,0.358413755893707,0.0,0.133056908845901,9.2421875,2.77318382263184,0.648104131221771,0.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,2.22222232818604,-0.0678412094712257,0.0,0.0,0.0333333350718021,0.0813138857483864,3.0,1.0,1.0,0.0,123.311973571777,0.0,4.0,0.0,113.897346496582,0.0,0.666666686534882,2.0,-0.0542560070753098,115.523597717285,0.0,0.0,60.3793907165527,0.333333343267441,29.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.22996598482132,0.0,0.0,0.0,3.71092367172241,0.0,24.0,0.90482097864151,0.0,1.45957553386688,0.0,22.0,0.0,91.0400009155273,0.5,1.08504855632782,8.26891422271729,0.0,0.326598644256592,5.154700756073,0.0,2.0,6.79929065704346,0.0,0.0,2.64273452758789,0.0,2.48803377151489,8.21377182006836,0.0,0.0,0.0,1.33333337306976,37.3800010681152,5.32836771011353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.233333334326744,0.0,0.0815666615962982,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,9.20918369293213,-0.349520891904831,1.31400775909424,5.0,0.25,0.097629152238369,7.70511293411255,0.0,0.0,1.0,1296.94567871094,3.0,26.0,4.0,1402.04064941406,0.965489387512207,2.29183745384216,1.0,0.0938657894730568,1775.57885742188,0.288675129413605,-0.293636471033096,1619.93371582031,0.433012694120407,1158.0,0.0,1376.66442871094,0.0,3.03647613525391,3.0,0.5,3.69977879524231,0.0,1.41421353816986,0.0,3.85086345672607,5.26461935043335,0.793700516223907,3.03957056999207,1.62727224826813,2.0,0.0,0.0,14.1420679092407,1.62129259109497,449.0,0.874138176441193,0.0277777779847383,7.93791484832764,1.37304413318634,98.0,0.0252291187644005,1516.06005859375,0.0,6.55531740188599,37.9383811950684,1.10520946979523,3.33365607261658,15.8804693222046,0.0,4.0,31.9493045806885,0.0,2.01282811164856,9.82471752166748,1.16123831272125,9.24929904937744,37.6072654724121,7.0,0.0,0.648410320281982,5.99442720413208,63.9700012207031,37.040454864502,0.0,0.389376282691956,0.0,5.152099609375,4.31254386901855,1.0,35.0936393737793,0.0,1.0,7.09485530853271,3.04027652740479,0.0833333358168602,1.62704074382782,0.25,0.528229415416718,19.0476188659668,1.9871152639389,0.100592233240604,1.0
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,7.85204076766968,-0.188120171427727,1.67757701873779,9.0,0.164501041173935,-0.10517455637455,4.4963264465332,1.0,0.0,0.0,1293.85888671875,1.0,29.0,9.0,1473.40588378906,0.0,1.3896895647049,0.0,0.245501697063446,1993.0341796875,0.117851130664349,-0.151039093732834,2063.79077148438,0.488641947507858,805.0,0.0,1865.08801269531,0.0,3.11048603057861,2.0,0.444444447755814,4.81978893280029,0.0,0.721124768257141,0.0,6.19167804718018,6.18994092941284,0.5,1.44224953651428,1.46302545070648,2.0,0.0,0.0,12.4130411148071,1.75660884380341,296.0,0.764633178710938,0.0569202154874802,6.88461875915527,1.83521401882172,98.0,0.0284601077437401,1469.03002929688,0.0,5.26598930358887,21.4944458007812,0.0,3.40756368637085,14.4244394302368,0.0,3.0,22.4951095581055,1.0,2.13865041732788,9.62684535980225,1.34826695919037,8.46176147460938,29.9931087493896,3.0,0.0,0.753823935985565,6.5725212097168,,31.6017646789551,0.0,0.417979627847672,0.16666667163372,14.7575902938843,5.15690183639526,0.0,30.6572933197021,0.0,0.800000011920929,8.09352588653564,3.91883778572083,0.20412415266037,0.84426599740982,0.0510310381650925,0.346744775772095,16.3718814849854,2.37833142280579,0.102062076330185,0.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,6.50887584686279,-0.188544556498528,0.272165536880493,1.0,0.0141421351581812,0.0662395134568214,5.32544374465942,1.0,0.0,0.0,429.593597412109,0.0,13.0,0.0,439.587432861328,0.0,0.810617208480835,2.0,-0.0458924546837807,496.641296386719,0.0,-0.0348978824913502,456.203704833984,0.117851130664349,224.0,0.0,352.3583984375,0.0,1.40652620792389,2.0,0.428571432828903,1.65096294879913,0.0,0.142857149243355,2.0,1.36094164848328,1.43721640110016,0.333333343267441,1.3731781244278,0.310619026422501,0.0,0.0,2.0,7.01956462860107,0.264670431613922,120.0,0.735043287277222,0.0,3.45063447952271,0.170104831457138,48.0,0.0,352.059997558594,0.577757060527802,2.11565542221069,15.4033708572388,0.0,1.07210111618042,9.56047821044922,1.0,2.0,13.2423791885376,0.0,0.49933648109436,5.61259078979492,0.203299522399902,4.52505731582642,16.3493118286133,4.0,0.333333343267441,0.0889275372028351,3.05285143852234,82.3300018310547,16.4600296020508,0.0,0.0442964099347591,1.41421353816986,0.25,1.92534029483795,0.0,14.1548585891724,0.0,0.75,1.89148318767548,0.897568464279175,0.0,0.2597696185112,0.0,0.348159313201904,12.0,0.40824830532074,0.0,0.0
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,6.25,-0.151437699794769,1.31580328941345,5.0,0.0565128102898598,0.0203722715377808,3.72889423370361,1.0,0.0,2.0,931.722351074219,1.0,21.0,5.0,1060.87170410156,0.0,1.15082406997681,0.0,-0.00092504604253918,1400.87219238281,0.0,-0.124864645302296,1223.33764648438,0.164266422390938,537.0,0.0,1039.58410644531,1.0,2.04312229156494,2.0,0.444444447755814,3.19735455513,0.0,0.0,1.0,4.20879936218262,0.0,2.24957680702209,0.0,0.805393815040588,1.0,0.0304290316998959,0.0,9.2055549621582,1.00985062122345,250.0,0.914094746112823,0.0887164399027824,5.3290376663208,1.01169955730438,84.0,0.0786565616726875,817.059997558594,0.200000002980232,3.93136715888977,20.4033718109131,0.63245552778244,2.61842560768127,12.2507123947144,2.0,0.0,20.4082851409912,1.0,1.76062476634979,8.16470336914062,1.08660686016083,7.34785556793213,28.0409736633301,2.0,0.0,0.503806471824646,5.43359756469727,,24.4324111938477,0.096225045621395,0.28986594080925,1.0,8.1850233078003,4.48246288299561,2.0,22.5710258483887,0.0,0.800000011920929,8.36483192443848,3.52555847167969,0.334369868040085,0.454462468624115,0.0,0.340355277061462,13.4320983886719,1.85798621177673,0.334931492805481,0.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,3.0,-0.0043382914736867,0.0,0.0,0.0,-0.00867658294737339,4.0,0.0,0.0,0.0,120.742179870605,0.0,1.0,0.0,95.7451095581055,0.0,0.0,0.0,0.0043382914736867,58.8698501586914,0.0,0.0,23.4958324432373,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.26778674125671,0.0,14.0,0.566563844680786,0.0,1.38389337062836,0.0,10.0,0.0,3.01999998092651,0.0,0.566946685314178,19.4255065917969,0.0,0.321428567171097,3.41421365737915,0.0,0.0,6.90347480773926,0.0,0.0,1.91421353816986,0.0,1.0,5.90347480773926,0.0,0.0,0.0,0.5,0.0,8.71275329589844,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0173531658947468,4.0,0.0,0.0,2.0
+InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,17.4798278808594,-0.370806515216827,5.97035789489746,25.0,0.312407404184341,0.061837837100029,10.5217390060425,1.0,0.0,0.0,4017.39208984375,0.0,77.0,17.0,4692.3125,0.0,4.70675182342529,4.0,0.0136310057714581,6596.71240234375,0.577350258827209,0.0157150253653526,6982.77587890625,1.19935870170593,9514.0,0.0,6748.62548828125,0.0,8.14224433898926,4.0,0.5,11.6013278961182,0.100000001490116,0.0714285746216774,3.0,15.7033853530884,6.60746908187866,8.14331722259521,2.71137595176697,3.61460542678833,7.0,0.0,0.0,27.3687438964844,4.63201332092285,1697.0,0.944466829299927,0.143186122179031,17.335750579834,5.31923675537109,248.0,0.163336232304573,5582.10009765625,1.77920365333557,13.4452695846558,64.6222991943359,0.0,9.70031642913818,33.6058731079102,2.0,2.0,70.6750793457031,0.0,6.79766273498535,22.4561901092529,4.81918144226074,21.3243808746338,87.6479873657227,6.0,0.0,2.80294179916382,16.5851783752441,131.75,88.9937286376953,0.0,2.00477194786072,0.0,0.0,13.5008201599121,0.0,88.6613540649414,4.0,1.0,45.8561210632324,11.3291578292847,0.435395419597626,1.90860903263092,0.0646305605769157,0.628030180931091,38.2360649108887,7.20896577835083,0.452560126781464,0.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,10.2849998474121,-0.334137707948685,5.2650580406189,16.0,0.364925593137741,0.0176456142216921,6.02770090103149,0.0,0.0,0.0,3114.677734375,0.0,64.0,9.0,3744.04931640625,0.0,5.54823064804077,7.0,-0.154966369271278,5650.06298828125,0.866025388240814,0.0932216495275497,5992.27685546875,1.5820347070694,3654.0,0.0,5504.16259765625,1.0,8.44734001159668,0.0,0.5,12.9377546310425,0.0,0.0,3.0,18.2748794555664,0.0,12.8613319396973,0.0,3.00104403495789,5.0,0.0,1.0,18.5214252471924,3.75925707817078,832.0,0.893566191196442,0.0907095670700073,11.7927474975586,4.55747365951538,196.0,0.17900425195694,1514.15002441406,6.31417560577393,9.60219478607178,61.8479270935059,0.0,6.50221824645996,25.7587833404541,3.0,0.0,67.0414047241211,0.0,4.51679658889771,16.175687789917,3.19973516464233,17.5305919647217,81.6390533447266,0.0,1.0,2.0173921585083,12.6238021850586,229.710006713867,87.10205078125,0.0,1.28699827194214,0.0,9.74168682098389,10.6920518875122,0.0,89.3111724853516,1.0,1.0,25.0843715667725,8.8174295425415,0.252291202545166,1.75937747955322,0.0969458445906639,0.804372847080231,28.0193901062012,6.61624526977539,0.527537286281586,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,5.77777767181396,-0.397071927785873,0.650524497032166,0.0,0.0862803980708122,0.344842195510864,3.27272725105286,1.0,0.0,1.0,641.551086425781,1.0,19.0,0.0,689.76708984375,0.0,0.946923434734344,1.0,-0.114247798919678,855.246337890625,0.144337564706802,-0.287226319313049,868.334594726562,0.27629292011261,307.0,0.0,701.925476074219,1.0,2.18041300773621,7.0,0.5,3.33692455291748,0.0,0.0,0.0,4.0737771987915,0.0,0.0,0.0,0.898287653923035,0.0,0.0,0.0,9.65240097045898,1.35477447509766,162.0,0.716443955898285,0.0433229357004166,6.06197643280029,1.61784827709198,64.0,0.0699819251894951,659.070007324219,0.0,4.24890756607056,37.3448333740234,0.5,2.88193941116333,10.4413108825684,0.0,0.0,27.6194343566895,0.0,2.16484761238098,6.72649192810059,1.55598962306976,5.48896408081055,32.3978004455566,6.0,0.0,0.758107721805573,4.27465677261353,51.3800010681152,31.7766342163086,0.0,0.390322476625443,0.5,6.77558326721191,3.22316241264343,0.0,33.3348693847656,0.0,1.0,0.0,2.53118348121643,0.0721687823534012,0.378565520048141,0.0250125098973513,0.477108985185623,12.0714282989502,1.22888016700745,0.174230858683586,2.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,3.80622839927673,-0.235097572207451,1.09054040908813,6.0,0.0138888889923692,0.0804841443896294,1.85950410366058,0.0,0.0,1.0,621.01220703125,2.0,14.0,3.0,700.18017578125,0.5,0.537457466125488,0.0,0.0111519182100892,916.058227539062,0.0,-0.0127060227096081,743.60791015625,0.0833333358168602,197.0,0.0,491.456451416016,0.0,1.32770919799805,2.0,0.428571432828903,2.12406396865845,0.0,0.0,0.0,2.34669089317322,1.86186528205872,1.65096366405487,0.669432938098907,0.457979053258896,3.0,0.0294627826660872,0.0,6.74721813201904,0.592117011547089,140.0,0.78868567943573,0.0580769516527653,3.8936824798584,0.54393869638443,60.0,0.0647992268204689,397.019989013672,0.0,2.68041300773621,13.5489377975464,0.0,1.81702029705048,8.38890552520752,0.0,0.0,14.3283681869507,1.0,1.23458707332611,5.89817810058594,0.725934505462646,4.91881608963013,19.1028366088867,0.0,0.0,0.385899424552917,4.09520864486694,18.4599990844727,15.3283681869507,0.117851130664349,0.20709490776062,0.0,5.57554531097412,3.47019290924072,0.0,10.9962759017944,1.0,0.75,8.83114051818848,2.41545534133911,0.234708055853844,0.235702261328697,0.0,0.304060280323029,8.59171581268311,1.60457706451416,0.310301214456558,0.0
+InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,7.13580226898193,-0.312102168798447,1.2958699464798,3.0,0.0421064645051956,-0.0802818983793259,3.98615908622742,2.0,1.0,0.0,876.030517578125,0.0,24.0,2.0,1002.52374267578,0.0,1.22990751266479,3.0,0.308429807424545,1336.04174804688,0.0,-0.210724323987961,1088.45776367188,0.359116762876511,807.0,0.0,898.155883789062,0.0,2.96685934066772,4.0,0.5,3.86401534080505,0.655185341835022,0.0,1.0,4.1025915145874,0.0,0.825481832027435,0.0,0.750211536884308,2.0,0.0840206891298294,1.0,9.92953872680664,0.899851620197296,362.0,0.88420981168747,0.11298480629921,5.57080984115601,0.687176108360291,94.0,0.107274606823921,682.090026855469,0.858374238014221,3.79405236244202,24.3122978210449,0.851924121379852,2.55986714363098,13.8280630111694,1.0,0.0,23.9585838317871,2.0,1.64156377315521,9.1133918762207,0.817192554473877,8.00582599639893,33.1168899536133,4.0,0.0,0.423421412706375,6.52515745162964,115.099998474121,30.2268962860107,0.214076176285744,0.205031365156174,1.21644043922424,5.69722318649292,4.95518445968628,0.0,24.373498916626,1.0,1.0,6.41287565231323,3.26609754562378,0.383682519197464,0.381352722644806,0.0,0.587405264377594,15.3900003433228,2.21333169937134,0.523541152477264,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,2.51999998092651,-0.00656501203775406,0.0833333358168602,5.0,0.0481125228106976,0.00125011580530554,1.48760330677032,0.0,0.0,0.0,388.408355712891,0.0,8.0,4.0,412.381530761719,0.0,0.471404522657394,0.0,-0.00265463534742594,494.454864501953,0.0,5.97015277890023e-05,354.897430419922,0.16666667163372,60.0,1.0,78.6523818969727,0.0,1.13807117938995,0.0,0.25,1.04044008255005,0.0,0.0,0.0,1.13807117938995,1.3731781244278,1.0,1.41421353816986,0.429558366537094,2.0,0.0,0.0,4.88675117492676,0.323895931243896,54.0,0.513675391674042,0.0277777779847383,2.61602544784546,0.286372244358063,36.0,0.0438152849674225,233.009994506836,0.0,1.85658800601959,8.35998821258545,0.0,1.18846142292023,5.98312759399414,0.0,1.0,8.16618537902832,0.0,0.586787641048431,3.80453038215637,0.330187529325485,3.23902487754822,10.3323707580566,1.0,0.0,0.087630569934845,2.54033637046814,26.0200004577637,8.49855613708496,0.0,0.0160375069826841,0.0,3.96540641784668,1.50166130065918,0.0,2.16618514060974,0.0,0.333333343267441,4.29827976226807,1.02437734603882,0.0833333358168602,0.227670907974243,0.0,0.0158196594566107,6.125,0.333333343267441,0.16666667163372,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,2.51999998092651,-0.0410769283771515,0.0,0.0,0.0,-0.00952873099595308,1.48760330677032,1.0,0.0,2.0,277.965454101562,0.0,6.0,0.0,303.031890869141,0.0,0.492799282073975,1.0,-0.0157069284468889,369.900695800781,0.0,-0.0360031388700008,167.328231811523,0.0,63.0,0.0,64.0921096801758,0.0,0.83710366487503,3.0,0.400000005960464,1.10144436359406,0.0,0.0,0.0,0.819035589694977,0.0,0.0,0.0,0.318292647600174,0.0,0.0912870913743973,1.0,4.44855976104736,0.349026501178741,59.0,0.615347325801849,0.0816496610641479,2.58972525596619,0.14570227265358,36.0,0.0349240861833096,200.039993286133,0.200000002980232,1.93677878379822,10.2689142227173,0.0,1.2574051618576,5.98312759399414,1.0,0.0,9.5779161453247,0.0,0.798048555850983,3.82569861412048,0.251166790723801,3.19249796867371,11.8823909759521,2.0,0.0,0.0438742600381374,2.38076686859131,52.9000015258789,7.88211250305176,0.117851130664349,0.0,1.0,1.88988161087036,1.69574868679047,1.0,4.21764993667603,0.0,0.666666686534882,2.38110160827637,0.922589004039764,0.201184466481209,0.229099437594414,0.0,0.146878257393837,6.125,0.284517794847488,0.16666667163372,0.0
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,6.50887584686279,-0.0735858529806137,0.136082768440247,0.0,0.0,-0.132113918662071,6.25,1.0,0.0,2.0,437.944854736328,0.0,12.0,0.0,453.145538330078,0.0,0.901047587394714,1.0,0.0700886100530624,510.425018310547,0.0,-0.015278541482985,444.114227294922,0.0,221.0,0.0,394.878326416016,0.0,1.13087046146393,3.0,0.428571432828903,1.47633266448975,0.0,0.0,0.0,1.65812766551971,0.825481832027435,0.25,0.894427180290222,0.353414595127106,0.0,0.0,1.0,6.92033720016479,0.417387902736664,118.0,0.912031352519989,0.0,3.64975047111511,0.322527289390564,48.0,0.0,493.059997558594,1.16253924369812,2.63866662979126,15.8178520202637,0.0,1.22269034385681,9.56047821044922,3.0,1.0,13.2421007156372,0.0,0.74720823764801,5.59575414657593,0.347269415855408,4.65294504165649,15.8786668777466,4.0,0.0,0.158626452088356,2.81471371650696,93.3600006103516,15.5424184799194,0.0,0.0341111533343792,1.0,1.19055080413818,1.83192729949951,2.0,15.3211364746094,0.0,0.75,3.18138217926025,1.21026992797852,0.0,0.41167363524437,0.0,0.335940986871719,12.0,0.514425337314606,0.0,0.0
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,4.93827152252197,-0.0770390778779984,2.46687150001526,8.0,0.0797588974237442,0.0131463687866926,2.419753074646,0.0,0.0,1.0,1155.05725097656,0.0,25.0,7.0,1376.18273925781,0.0,1.21787130832672,0.0,0.00584734976291656,1981.28759765625,0.0,-0.018114160746336,1804.4970703125,0.191638320684433,513.0,0.0,1383.19506835938,0.0,2.3773558139801,1.0,0.444444447755814,4.29504156112671,0.0,0.0,1.0,5.76007175445557,1.26940941810608,5.9316611289978,1.4816472530365,1.02373147010803,5.0,0.0441941730678082,1.0,9.64298629760742,1.57566940784454,261.0,0.877605974674225,0.153896108269691,5.69331121444702,1.79495334625244,92.0,0.218667790293694,752.02001953125,0.0,4.33439064025879,18.1344566345215,0.0,3.06816649436951,11.8280630111694,1.0,1.0,19.6644630432129,1.0,2.38791012763977,8.23718357086182,1.6376713514328,7.67665481567383,28.3841133117676,1.0,0.0,0.970469951629639,6.07788133621216,32.5900001525879,25.6644630432129,0.078567422926426,0.622137665748596,0.0,9.72837352752686,5.5815896987915,0.0,21.9965553283691,0.0,0.800000011920929,17.9952964782715,4.52099752426147,0.37359693646431,0.522997319698334,0.0,0.134301453828812,12.055401802063,3.18392443656921,0.628175258636475,0.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,10.7799997329712,-0.373200178146362,1.6691118478775,9.0,0.0448895953595638,0.20719438791275,6.42804956436157,0.0,0.0,2.0,1245.00085449219,2.0,31.0,9.0,1384.1923828125,0.200000002980232,0.947694182395935,2.0,-0.0427294597029686,1746.57409667969,0.0,-0.318189740180969,1744.67468261719,0.248005643486977,1340.0,0.0,1535.60217285156,0.0,2.37849545478821,4.0,0.5,3.67015910148621,0.0,0.0,2.0,5.07293701171875,1.88038718700409,4.32963848114014,0.70085734128952,0.689586639404297,3.0,0.0,0.0,13.1575727462769,0.850783288478851,492.0,0.907110452651978,0.0598527938127518,7.69254112243652,0.878518044948578,108.0,0.050458237528801,1430.0400390625,0.200000002980232,5.09678745269775,26.0978755950928,1.26491105556488,3.31069374084473,16.4933528900146,0.0,1.0,25.9925518035889,2.0,2.02693772315979,11.2195453643799,1.26641654968262,9.14390182495117,33.5414886474609,3.0,0.0,0.595686554908752,7.35468292236328,52.5999984741211,35.317195892334,0.0,0.328884333372116,0.0,16.0009994506836,5.72011423110962,0.0,34.645565032959,0.0,1.0,16.7202339172363,4.47736597061157,0.185395404696465,0.34552201628685,0.0,0.550307333469391,19.3263893127441,2.55774283409119,0.168393835425377,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.11111116409302,-0.000279268540907651,0.144337564706802,5.0,0.0,-0.000278649618849158,1.79999995231628,,,1.0,380.579162597656,,7.0,5.0,395.764465332031,0.0,0.20412415266037,,-4.63812102680095e-05,444.308013916016,0.0,-2.44767352342024e-06,321.839263916016,0.0,64.0,,118.681030273438,,0.492799282073975,1.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,2.00414514541626,0.0,0.5,0.253933906555176,1.0,0.0,,5.09385824203491,0.253933906555176,60.0,0.843566119670868,0.0320750139653683,2.97134375572205,0.169289261102676,34.0,0.0226804614067078,268.0,0.0,1.83915197849274,8.0,0.0,1.25107300281525,5.81999111175537,,1.0,8.0,0.0,0.713712811470032,3.9318516254425,0.407100260257721,2.91228413581848,9.0,1.0,0.0,0.123928338289261,2.30209517478943,0.0,7.0,0.0,0.0453609228134155,0.0,7.73231601715088,1.59538793563843,0.0,3.0,0.0,0.666666686534882,3.96540641784668,1.10517168045044,0.102062076330185,0.117851130664349,0.0,0.00121357454918325,6.125,0.348461717367172,0.0721687823534012,
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,3.23966932296753,0.0033563687466085,0.176776692271233,5.0,0.0372678004205227,-0.0142494114115834,1.70414197444916,0.0,0.0,0.0,386.559661865234,0.0,10.0,4.0,416.833618164062,0.0,0.402368932962418,1.0,-0.00345851643942297,503.310974121094,0.0,-0.00454095983877778,391.916656494141,0.117851130664349,86.0,0.0,142.609664916992,0.0,1.06903564929962,0.0,0.400000005960464,1.40829122066498,0.0,0.0,0.0,1.30473780632019,1.3731781244278,1.0,1.41421353816986,0.396654009819031,2.0,0.0,1.0,5.16486310958862,0.36655655503273,67.0,0.563538908958435,0.0277777779847383,2.73353123664856,0.294865041971207,40.0,0.0402003787457943,184.020004272461,0.0,1.87777376174927,10.1344566345215,0.0,1.21380233764648,6.69023466110229,0.0,1.0,9.719651222229,0.0,0.665845394134521,4.3425350189209,0.349479258060455,3.43006896972656,11.6644620895386,1.0,0.0,0.0993278697133064,2.81349611282349,29.4300003051758,11.1627397537231,0.0,0.0225656107068062,0.0,3.96540641784668,1.99955224990845,0.0,6.16246128082275,0.0,0.666666686534882,4.29827976226807,1.20977282524109,0.0833333358168602,0.208887293934822,0.0,0.0377203896641731,7.11111116409302,0.469913214445114,0.142258897423744,0.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,3.0,0.0,0.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,119.528099060059,0.0,1.0,0.0,94.182228088379,0.0,0.0,0.0,0.0,58.7082901000977,0.0,0.0,24.290111541748,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.333333343267441,0.0,0.0,2.82842707633972,0.0,0.0,0.0,0.0,0.0,0.0,2.56891417503357,0.0,14.0,0.489666193723679,0.0,1.14982986450195,0.0,10.0,0.0,69.0,0.0,0.471404522657394,4.0,0.0,0.16666667163372,3.41421365737915,0.0,0.0,3.0,2.0,0.0,1.91421353816986,0.0,1.0,2.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,6.55785131454468,-0.198549151420593,4.35731554031372,2.0,0.741975128650665,0.0211812630295753,2.74934911727905,0.0,0.0,8.0,2135.21484375,1.0,51.0,0.0,2669.4462890625,0.0,2.56876659393311,2.0,-0.00518210418522358,4226.59521484375,0.190450415015221,-0.00952187739312649,4607.99462890625,1.04595506191254,1358.0,0.0,3850.37182617188,0.0,6.49194860458374,8.0,0.5,11.8096294403076,0.0,0.646330416202545,3.0,16.9324474334717,6.04276371002197,6.9050555229187,4.04875373840332,4.65889692306519,0.0,0.0721687823534012,0.0,15.3457002639771,8.05725002288818,489.0,0.81006771326065,0.368305385112762,9.80707931518555,11.0749111175537,144.0,0.773914039134979,2536.03002929688,0.0833333358168602,8.86342430114746,27.3234062194824,0.447213590145111,7.97078561782837,17.8196258544922,0.0,2.0,29.3283672332764,1.0,6.85861444473267,11.8996143341064,5.46986627578735,11.5803823471069,47.0991134643555,2.0,0.0,3.94029355049133,10.2274761199951,43.3699989318848,53.6567344665527,0.0721687823534012,3.02327656745911,0.0,12.3649597167969,9.15804767608643,4.0,49.3246421813965,1.0,1.0,22.7578048706055,7.57977485656738,0.438638031482697,1.70344305038452,0.138146460056305,0.396180242300034,18.3673477172852,5.46999931335449,1.03485023975372,0.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,5.36507940292358,-0.0615888610482216,1.06531405448914,12.0,0.0,-0.013026176020503,3.5,0.0,0.0,0.0,867.363525390625,1.0,18.0,8.0,963.750732421875,0.0,0.98559856414795,0.0,-0.0063239554874599,1225.615234375,0.0,-0.0619644075632095,1046.67150878906,0.0,404.0,1.0,718.500915527344,0.0,1.62954914569855,0.0,0.5,1.96420383453369,0.0,0.0,0.0,2.76322031021118,0.0,1.53261888027191,0.0,0.554505228996277,4.0,0.0,0.0,8.73829460144043,0.540796756744385,240.0,0.855598151683807,0.0555555559694767,4.9066047668457,0.602014720439911,74.0,0.0702150091528893,466.029998779297,0.0,3.56145358085632,23.8472099304199,0.0,2.18141603469849,10.6733617782593,0.0,0.0,18.7821063995361,0.0,1.30057799816132,7.23718357086182,0.918176889419556,6.48749780654907,26.5642127990723,0.0,0.0,0.361859768629074,4.93752384185791,35.25,23.5642127990723,0.0,0.180626302957535,0.0,8.69190216064453,3.60103964805603,0.0,14.7821063995361,0.0,1.0,12.3619976043701,3.21497464179993,0.16666667163372,0.421290040016174,0.0,0.158145248889923,11.484375,1.65425360202789,0.284517794847488,1.0
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.85185182094574,-0.160426452755928,0.0,0.0,0.159065887331963,-0.168829381465912,2.66666674613953,0.0,0.0,0.0,186.186630249023,0.0,6.0,0.0,184.513885498047,0.0,1.65470051765442,0.0,0.126409858465195,207.008987426758,0.288675129413605,0.0,114.595428466797,0.866025388240814,42.0,0.0,0.0,0.0,2.5980761051178,0.0,0.333333343267441,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70141464471817,0.0,0.0,0.0,4.47903060913086,0.0353479757905006,29.0,0.61373907327652,0.0,2.16492915153503,0.0,30.0,0.0,7.05000019073486,0.0,1.93857371807098,26.9316387176514,0.0,0.742307484149933,6.07735013961792,0.0,0.0,11.6488304138184,0.0,0.0,2.94337558746338,0.0,3.52072596549988,26.8677158355713,2.0,0.0,0.0,1.73205077648163,0.0,28.0140857696533,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.521869122982025,0.0155869917944074,0.40569195151329,7.0,0.0,0.0,2.0
+InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,5.65289258956909,-0.211519926786423,2.65972423553467,8.0,0.101629339158535,-0.214725509285927,3.12244892120361,0.0,0.0,1.0,1184.48718261719,0.0,31.0,7.0,1427.49633789062,0.0,2.37977266311646,1.0,0.215412691235542,2080.86767578125,0.288675129413605,-0.0362984612584114,1924.634765625,0.80401074886322,828.0,0.0,1465.00964355469,1.0,4.35027503967285,1.0,0.5,5.26935577392578,0.0,0.0,1.0,7.16660213470459,0.0,5.9316611289978,0.0,1.16830015182495,5.0,0.0441941730678082,0.0,10.2906999588013,1.61710619926453,342.0,0.960477530956268,0.153896108269691,6.0435619354248,1.88057208061218,110.0,0.219937637448311,644.049987792969,0.0,4.65773344039917,25.640588760376,0.0,3.30901336669922,14.3280630111694,0.0,0.0,24.409818649292,1.0,2.42484259605408,9.44850826263428,1.70747196674347,9.54988098144531,40.6356010437012,1.0,0.0,1.0067013502121,7.43842792510986,29.1000003814697,37.5196762084961,0.078567422926426,0.651005148887634,0.0,9.72837352752686,5.76847648620605,0.0,26.7419090270996,0.0,1.0,17.9952964782715,4.91395950317383,0.37359693646431,0.616966426372528,0.0134987309575081,0.499009341001511,14.9173555374146,3.40921974182129,0.628175258636475,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,1.33333337306976,-0.00135040213353932,0.0,0.0,0.0,-0.0424556247889996,,0.0,1.0,0.0,39.6477241516113,0.0,0.0,0.0,31.6298027038574,0.0,0.577350258827209,2.0,0.0,25.3519535064697,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.26371026039124,0.0,9.0,0.495076507329941,0.0,0.8123619556427,0.0,12.0,0.0,24.0300006866455,0.5,0.439683973789215,5.90892601013184,0.0,0.0,3.5773503780365,0.0,1.0,4.27311706542969,0.0,0.0,1.73205077648163,0.0,1.73205077648163,4.43865299224854,0.0,0.0,0.0,0.0,34.1399993896484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0745356008410454,0.0,0.087612047791481,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,7.60183238983154,-0.493002206087112,5.96488189697266,11.0,0.176180154085159,0.0223001558333635,2.92590022087097,0.0,0.0,0.0,1965.36279296875,6.0,57.0,2.0,2475.98120117188,2.99549388885498,1.97248339653015,1.0,-0.32501631975174,3886.94018554688,0.0,0.461525768041611,4304.654296875,0.691060602664948,1722.0,0.0,4083.47192382812,0.0,5.77586221694946,0.0,0.5,11.3392820358276,0.0,0.391486763954163,1.0,17.2503566741943,1.82378327846527,27.5482120513916,7.74337148666382,1.93993198871613,10.0,0.0793816149234772,0.0,15.2690534591675,2.96090459823608,504.0,0.636690080165863,0.160224080085754,8.52770328521729,3.64025974273682,162.0,0.251238137483597,1548.07995605469,0.25,6.43791484832764,34.1957511901855,2.1991720199585,5.09723567962646,19.5766220092773,1.0,3.0,36.6492881774902,1.0,3.85636234283447,13.5832490921021,2.63664174079895,12.3626461029053,56.0842170715332,1.0,0.0,1.73660910129547,11.7608594894409,92.6800003051758,67.1833267211914,0.196418553590775,1.16478872299194,0.0,1.32454168796539,11.1883230209351,2.0,73.2762451171875,2.0,1.0,14.1603002548218,9.12932586669922,0.499485075473785,0.794399976730347,0.0,1.06453263759613,19.93359375,7.41669988632202,1.02427113056183,0.0
+InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,5.18559551239014,-0.0746477469801903,1.0577198266983,2.0,0.0592965446412563,0.0402817465364933,2.53439998626709,1.0,0.0,4.0,782.471862792969,0.0,19.0,4.0,892.125549316406,0.0,0.469416111707687,1.0,-0.0514110624790192,1160.50720214844,0.0,0.0421902388334274,1093.00439453125,0.136082768440247,295.0,0.0,802.393676757812,0.0,1.42949759960175,4.0,0.428571432828903,2.47093868255615,0.0,0.0,0.0,3.28537702560425,0.0,1.0,0.0,0.674624979496002,1.0,0.0,1.0,7.9650673866272,0.988320231437683,164.0,0.764125883579254,0.0893949195742607,4.91433906555176,1.13762044906616,68.0,0.0754867568612099,602.039978027344,0.0,3.54266023635864,15.8544330596924,0.0,2.64860916137695,9.8031187057495,0.0,0.0,16.5781955718994,2.0,1.9258975982666,6.91501474380493,1.35407280921936,5.51472949981689,20.7167625427246,1.0,0.200000002980232,0.594136595726013,4.74757766723633,45.560001373291,20.9936656951904,0.0,0.330793380737305,1.0,9.53586959838867,3.92613959312439,1.0,18.1871910095215,0.0,0.75,7.35996675491333,3.11477899551392,0.185395404696465,0.26916179060936,0.0,0.137881591916084,10.5155553817749,1.60593521595001,0.165963649749756,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,3.59999990463257,-0.00785464141517878,0.336287319660187,6.0,0.0339391753077507,-0.0252186134457588,2.21453285217285,0.0,1.0,0.0,443.027709960938,0.0,14.0,3.0,492.999603271484,0.0,0.971404492855072,2.0,-0.0120617337524891,634.695434570312,0.0,-0.0661006271839142,532.935180664062,0.333333343267441,152.0,1.0,254.359100341797,0.0,2.12630128860474,0.0,0.5,2.02068448066711,0.0,0.0,0.0,2.72215032577515,0.0,1.65096366405487,0.0,0.424495458602905,3.0,0.0,0.0,5.52032470703125,0.356338948011398,99.0,0.577421963214874,0.0240562614053488,2.83907103538513,0.353600591421127,52.0,0.0354054644703865,179.050003051758,0.814325273036957,2.00022840499878,14.0433835983276,0.0,1.22483849525452,8.43072128295898,1.0,0.0,12.7713947296143,0.0,0.645625233650208,5.10906076431274,0.394091933965683,4.7717170715332,17.767578125,0.0,0.0,0.142356008291245,3.58154726028442,80.3899993896484,17.2107582092285,0.0,0.0305836480110884,0.0,1.65096366405487,2.19468545913696,0.0,10.5462961196899,0.0,1.0,5.85380077362061,1.74405467510223,0.0680413842201233,0.259686440229416,0.0,0.1363325715065,9.09090900421143,0.978095650672913,0.175366476178169,0.0
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,10.3469390869141,-0.274603754281998,2.47297692298889,14.0,0.113272249698639,0.112113937735558,6.49750089645386,0.0,0.0,0.0,1955.6884765625,0.0,42.0,8.0,2250.42944335938,0.0,2.51230525970459,4.0,-0.258172333240509,3080.43408203125,0.20412415266037,0.0262050144374371,2992.37060546875,0.580769538879395,2428.0,0.0,2529.98168945312,2.0,4.73117160797119,0.0,0.5,6.77989387512207,0.0,0.0,4.0,8.36542320251465,0.0,4.64250040054321,0.0,1.46677803993225,3.0,0.0,1.0,14.6925964355469,1.64263105392456,742.0,0.651632845401764,0.0766792371869087,8.73405265808105,1.66931140422821,144.0,0.0830052196979523,1180.09997558594,1.48550200462341,6.49956655502319,39.4400520324707,0.0,4.34638118743896,20.1480541229248,1.0,0.0,41.0832366943359,3.0,2.77875185012817,13.3481740951538,1.82762670516968,12.5559740066528,53.6796188354492,0.0,1.40566754341125,0.970848202705383,9.69756984710693,,55.6004219055176,0.0,0.53082811832428,0.0,10.931378364563,7.64509916305542,0.0,50.1462745666504,3.0,1.0,16.0254917144775,5.90492820739746,0.253436774015427,0.865191280841827,0.0361295826733112,0.638088941574097,22.6800003051758,3.71394181251526,0.32819864153862,0.0
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,4.79289960861206,-0.0194039475172758,0.421097666025162,6.0,0.0,-0.00125383329577744,3.78698229789734,1.0,0.0,0.0,495.442016601562,0.0,10.0,5.0,518.685913085938,0.0,0.61237245798111,0.0,-0.0525638051331043,597.084777832031,0.0,0.0175156276673079,465.837310791016,0.0,174.0,0.0,317.494873046875,0.0,0.721687853336334,0.0,0.428571432828903,0.760310351848602,0.0,0.5,0.0,0.953232765197754,1.73832869529724,0.0,0.5,0.208842352032661,1.0,0.0,2.0,6.72839212417603,0.172654092311859,120.0,0.754510998725891,0.0320750139653683,3.42871761322021,0.178267031908035,48.0,0.0143443830311298,374.029998779297,0.0,2.37220549583435,12.079963684082,0.0,1.09527039527893,8.10444831848145,0.0,2.0,12.2185316085815,0.0,0.635743260383606,5.2876935005188,0.413724303245544,4.47523307800293,14.1909141540527,0.0,1.0,0.127752721309662,2.87701010704041,27.9599990844727,11.1632966995239,0.0,0.0571946054697037,1.41421353816986,6.08364343643188,2.04485034942627,0.0,7.83092641830444,0.0,0.75,3.04182171821594,1.65869188308716,0.102062076330185,0.274535596370697,0.0,0.0909542217850685,9.09090900421143,0.739859580993652,0.0721687823534012,0.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,6.48148155212402,-0.126953318715096,2.80223941802979,1.0,0.115376368165016,-0.251307457685471,3.16534781455994,0.0,0.0,12.0,1322.07177734375,1.0,40.0,5.0,1593.6826171875,0.0,1.96120929718018,1.0,-0.146527543663979,2329.41552734375,0.0,0.230812728404999,2463.5390625,0.62265956401825,986.0,0.0,2039.6943359375,0.0,4.74640226364136,0.0,0.5,7.5570855140686,0.0,0.0,1.0,11.1309700012207,0.0,15.1241436004639,0.0,1.31305491924286,7.0,0.0,0.0,11.0940160751343,1.70420050621033,368.0,,0.0618999414145947,6.34999465942383,2.05662989616394,120.0,0.11434417963028,834.070007324219,2.4663667678833,4.93372344970703,27.4212837219238,1.41714465618134,3.44985365867615,16.0161437988281,5.0,0.0,26.6567363739014,0.0,2.38159418106079,10.3799180984497,1.62139940261841,10.0367803573608,41.3134727478027,0.0,0.0,0.926616668701172,8.61163425445557,127.449996948242,48.6331558227539,0.0,0.529114484786987,0.0,2.60102272033691,7.13195848464966,2.0,44.1858177185059,0.0,1.0,15.9185342788696,5.547278881073,0.168957859277725,0.687337934970856,0.0,0.730861186981201,16.84375,4.11344289779663,0.533011436462402,0.0
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,2.22222232818604,0.113576859235764,5.88321208953857,1.0,6.60338497161865,-0.149102911353111,0.449999988079071,0.0,0.0,1.0,3548.76123046875,0.0,72.0,0.0,5266.41943359375,0.0,4.49102544784546,1.0,-0.709297060966492,10314.2861328125,0.644337594509125,0.187556475400925,10821.19921875,5.66212558746338,604.0,0.0,5272.8779296875,0.0,18.0511207580566,0.0,0.333333343267441,39.6188278198242,0.0,0.0,1.0,78.5701141357422,0.0,0.0,0.0,20.1084079742432,0.0,0.941946685314178,0.0,16.7471828460693,44.4492645263672,221.0,0.516901016235352,3.82886695861816,9.37359142303467,89.2619247436523,164.0,11.9094018936157,205.110000610352,0.0,12.0342350006104,98.9020080566406,0.0,15.3058862686157,16.0773506164551,0.0,0.0,44.8494644165039,0.0,13.9175109863281,9.15470027923584,11.7746887207031,11.5013885498047,116.025581359863,0.0,0.0,8.83083152770996,14.3867511749268,17.0699996948242,273.047332763672,0.894337594509125,5.95126962661743,0.0,0.0,13.2141017913818,0.0,258.300506591797,0.0,0.5,0.0,11.3249454498291,3.57286286354065,4.87904167175293,0.72766101360321,0.650667309761047,13.4399995803833,8.67335605621338,10.947527885437,10.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,7.92000007629395,-0.0238393116742373,2.48789691925049,13.0,0.0827620327472687,-0.134345144033432,4.15879011154175,0.0,1.0,0.0,1460.64099121094,0.0,37.0,7.0,1714.18090820312,0.0,1.59929239749908,3.0,-0.0303812120109797,2375.431640625,0.0,0.0746041536331177,2406.98168945312,0.423946142196655,1204.0,0.0,1914.26245117188,1.0,3.67789196968079,0.0,0.454545468091965,5.69190645217896,0.0,0.0,2.0,8.2508716583252,1.4901704788208,6.72347736358643,1.49918401241302,1.13458657264709,5.0,0.0,1.0,12.3153247833252,1.42490601539612,432.0,0.97254204750061,0.0726673752069473,6.96616077423096,1.6287670135498,120.0,0.118647456169128,938.059997558594,0.595275402069092,5.13476133346558,26.4033718109131,0.0,3.50165772438049,16.3969764709473,0.0,1.0,27.2975673675537,0.0,2.35384774208069,11.0585508346558,1.60738503932953,10.0904054641724,38.4323196411133,1.0,1.0,0.771543741226196,8.27890110015869,75.5999984741211,41.7340431213379,0.0,0.409838229417801,0.577350258827209,8.92957592010498,6.83906745910645,0.0,37.8409767150879,2.0,0.833333313465118,17.8824920654297,5.78041744232178,0.206930264830589,0.610982358455658,0.0,0.255127787590027,17.8111991882324,3.55745267868042,0.435882389545441,0.0
+InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,6.96320009231567,-0.169066414237022,0.805052697658539,4.0,0.144213959574699,0.0174490232020617,5.26748991012573,0.0,0.0,2.0,985.068664550781,1.0,24.0,3.0,1079.22595214844,0.0,2.03019595146179,1.0,0.010251346975565,1394.06860351562,0.20412415266037,0.000887386791873723,1252.08801269531,0.814774572849274,705.0,0.0,877.153076171875,0.0,4.08338117599487,3.0,0.5,3.41538190841675,0.0,0.982593178749084,1.0,3.67450094223022,5.74553537368774,1.68811810016632,4.08059597015381,1.70910513401031,3.0,0.0,0.0,11.6170816421509,1.47411918640137,290.0,0.975522100925446,0.0240562614053488,6.26211738586426,1.23479688167572,86.0,0.0579334497451782,1294.03002929688,0.5,5.4100022315979,20.3234062194824,0.333333343267441,3.12628388404846,13.7591485977173,1.0,4.0,19.3283672332764,1.0,1.66597950458527,8.32620429992676,1.07921051979065,8.04465103149414,27.434928894043,5.0,0.0,0.459984123706818,5.83364200592041,46.5299987792969,27.3209190368652,0.0,0.250452399253845,0.0,4.92238664627075,3.32828211784363,0.0,17.6604595184326,0.0,1.0,8.35253810882568,2.62179136276245,0.0680413842201233,1.37268006801605,0.176776692271233,0.331906646490097,16.0555553436279,1.36887848377228,0.184195280075073,0.0
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,4.59183692932129,-0.0788714662194252,2.21820974349976,10.0,0.100592233240604,-0.00414506532251835,1.96000003814697,0.0,0.0,0.0,1161.82775878906,0.0,31.0,7.0,1406.08703613281,0.0,1.21790635585785,2.0,0.00671388627961278,2061.103515625,0.0,-0.147704586386681,2140.14892578125,0.425380796194077,452.0,1.0,1607.01538085938,0.0,3.28457951545715,0.0,0.5,5.63991785049438,0.0,0.0,2.0,9.08463096618652,0.0,10.4148330688477,0.0,1.05785858631134,5.0,0.0,0.0,8.93529891967773,1.49037802219391,224.0,0.814218044281006,0.0674590393900871,5.26230764389038,1.90745329856873,94.0,0.114565081894398,512.030029296875,0.200000002980232,4.00885343551636,18.9089260101318,0.0,2.94919228553772,11.9911994934082,0.0,0.0,19.8303699493408,0.0,2.11701822280884,8.18154048919678,1.51151514053345,7.57633304595947,29.660737991333,0.0,0.0,0.826553225517273,6.79351997375488,60.1599998474121,33.9891052246094,0.0,0.472833603620529,0.0,6.63059282302856,5.83452558517456,0.0,29.6532897949219,0.0,1.0,17.832727432251,5.05256223678589,0.188411757349968,0.486962258815765,0.0,0.264831691980362,12.055401802063,3.33814358711243,0.421664476394653,0.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,2.72222232818604,-0.000931941729504615,0.0680413842201233,3.0,0.0833333358168602,-0.00120459171012044,1.70414197444916,,,0.0,487.7451171875,,10.0,3.0,525.672973632812,0.0,0.760079681873322,,-0.00050750479567796,663.194458007812,0.0,-0.000665234925691038,510.820190429688,0.16666667163372,84.0,0.0,182.159240722656,0.0,1.47827804088593,0.0,0.400000005960464,1.55802857875824,0.0,0.766309440135956,0.0,2.07593297958374,3.47938084602356,1.65096366405487,4.44149208068848,0.790402293205261,3.0,0.0,,6.23205089569092,0.711787641048431,67.0,0.515122056007385,0.0240562614053488,3.23803377151489,0.838514804840088,42.0,0.0721687823534012,369.0,0.0,2.58771324157715,9.0,0.0,1.66241073608398,6.85337114334106,,3.0,9.0,0.0,0.891346037387848,4.19837713241577,0.562731385231018,3.87279200553894,12.0,3.0,0.0,0.186004236340523,2.86036610603333,0.0,10.0,0.0,0.0240562614053488,0.0,1.65096366405487,1.81676292419434,0.0,4.0,0.0,0.666666686534882,5.85380077362061,1.33160018920898,0.0680413842201233,0.455341815948486,0.0,0.00474509876221418,7.11111116409302,0.504473328590393,0.20412415266037,
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,7.40816307067871,-0.189451888203621,0.227670907974243,0.0,0.0141421351581812,0.063002422451973,6.12244892120361,1.0,0.0,1.0,529.622985839844,0.0,14.0,0.0,543.305541992188,0.0,0.810617208480835,1.0,-0.0110470522195101,607.516662597656,0.0,-0.148000985383987,573.628784179688,0.117851130664349,278.0,0.0,512.704895019531,0.0,1.2831118106842,3.0,0.5,1.73998725414276,0.0,0.0,1.0,2.13864016532898,0.685006737709045,0.333333343267441,1.0,0.297833114862442,0.0,0.0,2.0,7.97688007354736,0.323069870471954,144.0,0.775708138942719,0.0,4.23143148422241,0.30470472574234,52.0,0.0,420.070007324219,0.646330416202545,2.76144790649414,24.1161251068115,0.0,1.27335560321808,10.2675848007202,2.0,1.0,16.1941165924072,0.0,0.710170149803162,6.11259078979492,0.379287779331207,4.91738939285278,19.3010482788086,4.0,0.333333343267441,0.136762395501137,3.11628842353821,85.4899978637695,19.9023017883301,0.0,0.0630376115441322,1.41421353816986,1.10520946979523,2.16864395141602,1.0,19.8262481689453,0.0,1.0,2.24957680702209,1.47248339653015,0.0,0.298006236553192,0.0,0.351063847541809,13.0,0.434195280075073,0.0,1.0
+InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,5.25,-0.118472687900066,4.23166036605835,9.0,0.216936945915222,-0.262093782424927,2.25921511650085,0.0,0.0,1.0,1566.45446777344,1.0,44.0,4.0,1968.73278808594,0.0,2.37328267097473,0.0,0.176053449511528,3110.509765625,0.144337564706802,0.121241338551044,3216.9697265625,0.767676472663879,912.0,0.0,2634.70703125,0.0,5.791907787323,2.0,0.5,9.40066242218018,0.0,0.0,0.0,14.7481441497803,0.0,12.7888317108154,0.0,2.13801145553589,8.0,0.0510310381650925,0.0,11.4452810287476,3.3087306022644,364.0,0.662061035633087,0.20584724843502,6.85290288925171,4.35941314697266,130.0,0.373236387968063,1059.06005859375,1.60495579242706,5.89342260360718,26.6468143463135,1.12116694450378,4.49941635131836,15.645899772644,5.0,0.0,27.3246440887451,0.0,3.52325654029846,10.4045028686523,2.6401481628418,10.5139799118042,44.6492881774902,1.0,0.0,1.69437479972839,9.47815322875977,110.379997253418,52.0792541503906,0.0680413842201233,1.11082172393799,0.0,4.299147605896,7.93161392211914,1.0,42.7558479309082,0.0,1.0,18.8937854766846,6.97484397888184,0.410886287689209,1.08019459247589,0.0645497217774391,0.488663256168365,15.5232000350952,5.46465110778809,1.04570031166077,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,2.0,-0.0118375355377793,0.0,0.0,0.0,-0.00281726010143757,0.0,0.0,0.0,0.0,111.527198791504,0.0,0.0,0.0,78.1987609863281,0.0,0.0,0.0,0.0,31.3256549835205,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.67106771469116,0.0,6.0,0.7523393034935,0.0,2.09583687782288,0.0,6.0,0.0,43.0099983215332,0.0,1.38873016834259,46.2580909729004,0.0,0.0,2.70710682868958,0.0,1.0,7.65267562866211,0.0,0.0,1.41421353816986,0.0,0.70710676908493,6.65267562866211,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0293095912784338,3.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,7.43801641464233,-0.305740475654602,1.0665534734726,6.0,0.0305555555969477,0.128591746091843,5.01760005950928,1.0,0.0,1.0,776.541748046875,2.0,22.0,4.0,854.248291015625,0.333333343267441,1.21298611164093,2.0,-0.0389895476400852,1086.45166015625,0.0,-0.0879008546471596,1051.31408691406,0.25,546.0,0.0,920.039855957031,0.0,2.31178212165833,0.0,0.444444447755814,2.93033885955811,0.0,0.595275402069092,1.0,3.75760746002197,2.27924919128418,2.52506470680237,3.67871379852295,0.560572743415833,2.0,0.0,1.0,9.91417217254639,0.598572313785553,234.0,0.775420188903809,0.0277777779847383,5.08764410018921,0.641880691051483,78.0,0.0226804614067078,689.059997558594,0.25,3.58656692504883,20.8178520202637,0.977846026420593,1.79579615592957,12.8364992141724,0.0,3.0,19.9062843322754,0.0,1.07923436164856,8.04091262817383,0.688663840293884,7.03268384933472,26.7597885131836,2.0,0.0,0.304850846529007,5.130539894104,68.1999969482422,27.036413192749,0.0,0.15500682592392,1.0,3.96540641784668,3.62277698516846,1.0,24.0400447845459,0.0,0.800000011920929,5.91147565841675,2.73376631736755,0.0833333358168602,0.490821182727814,0.0,0.459387540817261,15.0588235855103,1.61946988105774,0.117851130664349,0.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.44000005722046,-0.0772636160254478,0.0,1.0,0.0,0.0034948168322444,0.639999985694885,0.0,0.0,1.0,156.441818237305,1.0,0.0,0.0,156.167953491211,0.0,0.0,0.0,0.0,155.737380981445,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,2.97716236114502,0.0,20.0,0.343233495950699,0.0,1.76595902442932,0.0,20.0,0.0,101.01000213623,0.0,1.03125095367432,5.77446889877319,0.0,0.594819009304047,3.5355339050293,0.0,0.0,5.66418409347534,1.0,0.340206921100616,2.5,0.0,1.76776695251465,5.66418409347534,1.0,0.0,0.0,1.25,13.1400003433228,0.0,0.176776692271233,0.0,0.0,4.24264049530029,0.883883476257324,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.147537589073181,3.20000004768372,0.0,0.0,0.0
+InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,5.41311120986938,-0.361610144376755,2.76206827163696,6.0,0.134253546595573,0.0200838837772608,2.38016533851624,0.0,0.0,0.0,1178.34790039062,2.0,33.0,2.0,1431.09228515625,0.5,1.43403172492981,2.0,-0.372177600860596,2114.08203125,0.0,0.454792648553848,2173.54614257812,0.500147879123688,629.0,0.0,1778.82543945312,0.0,3.77826809883118,2.0,0.5,6.12174844741821,0.0,0.0,2.0,8.81991004943848,1.4938952922821,8.85754203796387,1.56385934352875,1.52322900295258,4.0,0.0294627826660872,0.0,10.5109281539917,2.21436309814453,256.0,0.840733528137207,0.0843168050050735,6.40174627304077,2.82544016838074,104.0,0.150603219866753,747.059997558594,0.94494080543518,5.02127742767334,23.2323341369629,0.889682471752167,3.96054220199585,13.568549156189,1.0,1.0,23.8232002258301,2.0,2.92418360710144,9.1133918762207,2.10946846008301,8.4211950302124,35.8704147338867,2.0,0.0,1.3489054441452,7.42805814743042,76.0699996948242,37.649845123291,0.117851130664349,0.784079134464264,0.0,2.85294985771179,6.33482837677002,1.0,36.2536315917969,1.0,1.0,13.104603767395,5.03627824783325,0.267583131790161,0.631383061408997,0.0,0.780692458152771,13.9591836929321,3.9440438747406,0.465643167495728,0.0
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,6.07438039779663,-0.0563267841935158,0.973315417766571,6.0,0.0304290316998959,-0.0625165328383446,3.76923084259033,0.0,0.0,3.0,899.238098144531,0.0,20.0,5.0,1001.50677490234,0.0,0.89516818523407,0.0,-0.0144907310605049,1271.64916992188,0.0,0.0242915917187929,1126.97546386719,0.117851130664349,485.0,1.0,779.963806152344,1.0,1.79343962669373,2.0,0.5,2.44252419471741,0.0,0.0,1.0,2.95225691795349,0.0,2.18224716186523,0.0,0.627356469631195,1.0,0.0,2.0,8.92744255065918,0.695948123931885,261.0,0.83523541688919,0.0737416818737984,5.30963277816772,0.71141517162323,78.0,0.0778678804636002,784.049987792969,0.0,3.80571627616882,17.7999401092529,0.0,2.52325201034546,11.3804693222046,0.0,0.0,18.3570995330811,1.0,1.60636961460114,7.75402021408081,1.03550899028778,6.73697376251221,24.3818283081055,1.0,1.31037068367004,0.420228838920593,5.2795991897583,,22.7141990661621,0.0,0.175596728920937,0.0,6.93297576904297,4.08253812789917,2.0,16.2432613372803,0.0,1.0,7.89757919311523,3.06923675537109,0.170103460550308,0.36455824971199,0.0,0.208152368664742,12.4567470550537,1.78118598461151,0.256364077329636,0.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.63265311717987,-0.111370421946049,0.0,0.0,0.0,0.0383092723786831,0.979591846466064,0.0,0.0,0.0,306.804779052734,0.0,2.0,0.0,315.960357666016,0.0,0.288675129413605,0.0,-0.00447946460917592,352.726928710938,0.0,0.0,90.0037307739258,0.0,26.0,0.0,0.0,1.0,0.40824830532074,2.0,0.333333343267441,0.433012694120407,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.212132036685944,0.0,0.0559016987681389,1.0,4.20306777954102,0.224999994039536,29.0,0.734724938869476,0.0750000029802322,2.31420826911926,0.0,26.0,0.0,114.029998779297,0.0,1.55571103096008,12.847728729248,0.0,0.956023514270782,4.40577745437622,0.0,0.0,8.33452606201172,0.0,0.597213566303253,2.8938467502594,0.150000005960464,2.38962864875793,11.9192867279053,2.0,0.5,0.0,1.64384686946869,63.189998626709,5.33957052230835,0.144337564706802,0.0,0.0,1.0,1.12993609905243,0.0,0.0,0.0,0.5,1.0,0.288675129413605,0.144337564706802,0.150000005960464,0.0,0.155081227421761,4.16666650772095,0.0,0.0,0.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,5.76000022888184,-0.13923205435276,0.0,0.0,0.0158113874495029,0.0976844355463982,4.48000001907349,1.0,0.0,1.0,320.495330810547,0.0,10.0,0.0,324.013061523438,0.0,0.5,1.0,-0.111065544188023,347.727752685547,0.0,0.0899481326341629,306.787048339844,0.16666667163372,134.0,0.0,209.1337890625,0.0,1.08925569057465,3.0,0.5,1.17258894443512,0.0,0.0,1.0,0.735702276229858,0.0,0.0,0.0,0.203561648726463,0.0,0.0,1.0,5.31842279434204,0.164600849151611,85.0,0.659550905227661,0.0,2.71224331855774,0.0990471839904785,38.0,0.0,234.059997558594,0.57235711812973,1.60555863380432,13.4033708572388,0.0,0.871079981327057,7.98312759399414,2.0,0.0,11.0761938095093,0.0,0.405874669551849,4.71874380111694,0.170729443430901,3.55457329750061,12.8510341644287,2.0,0.0,0.046399001032114,2.39565467834473,96.9800033569336,12.7403774261475,0.0,0.0,1.0,2.38110160827637,1.47517478466034,0.0,10.8779554367065,0.0,1.0,1.04004192352295,0.642228543758392,0.0,0.120710678398609,0.0,0.243824675679207,10.0,0.380039840936661,0.0,0.0
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,4.0,-0.0612578578293324,0.0,1.0,0.413815498352051,-6.364424189087e-05,3.11111116409302,0.0,0.0,0.0,802.017272949219,0.0,12.0,0.0,843.957580566406,0.0,1.05156683921814,0.0,0.000172497937455773,1001.26330566406,0.0,-0.0604181848466396,874.680114746094,0.496011286973953,121.0,0.0,520.7177734375,0.0,2.42848968505859,0.0,0.400000005960464,2.26581168174744,0.0,0.0,4.0,2.60712242126465,0.0,3.96540641784668,2.14913988113403,2.02906656265259,0.0,0.0,0.0,8.66946697235107,1.75142049789429,70.0,0.628272354602814,0.0,4.08473348617554,2.07920145988464,42.0,0.0,54.0499992370605,0.0,3.73655438423157,48.5637664794922,0.0,2.38946056365967,8.309401512146,0.0,1.0,18.7586860656738,2.0,0.888375282287598,4.46410179138184,0.321428567171097,4.20626735687256,39.1359329223633,1.0,0.0,0.0,2.93247842788696,0.0,43.0394058227539,0.0,0.0,0.0,0.0,1.2142448425293,0.0,35.1359329223633,0.0,0.666666686534882,0.0,0.444444447755814,0.0,0.9095938205719,0.0,0.148995578289032,10.0,0.0,0.0,5.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,3.59999990463257,0.00111918337643147,0.307529658079147,6.0,0.0274249538779259,-0.0298900306224823,2.21453285217285,,,0.0,444.764465332031,,14.0,3.0,495.660827636719,0.0,0.993793487548828,,-0.0702929496765137,639.095947265625,0.0,-0.0121892811730504,539.649047851562,0.232307806611061,148.0,1.0,293.870300292969,,1.85140001773834,0.0,0.400000005960464,2.5294976234436,0.0,0.0,0.0,3.35758996009827,0.0,1.65096366405487,0.0,0.398336470127106,3.0,0.0,,5.52032470703125,0.402203172445297,89.0,0.727836012840271,0.0240562614053488,2.83907103538513,0.395843178033829,52.0,0.0354054644703865,179.050003051758,0.94494080543518,2.00526142120361,14.0433835983276,0.0,1.19616663455963,8.43072128295898,,0.0,12.7713947296143,0.0,0.686696887016296,5.10906076431274,0.404188603162766,4.80337953567505,17.767578125,0.0,0.0,0.114351935684681,3.37654876708984,80.3899993896484,17.2107582092285,0.0,0.0311635658144951,0.0,1.65096366405487,2.50549149513245,0.0,13.9017562866211,0.0,0.666666686534882,5.85380077362061,1.89818668365479,0.0680413842201233,0.262592285871506,0.0,0.141830280423164,9.09090900421143,0.653482377529144,0.175366476178169,
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,3.20000004768372,-0.0806895345449448,0.0,0.0,0.0,0.0653918832540512,3.0,1.0,0.0,0.0,115.448028564453,0.0,4.0,0.0,106.515022277832,0.0,0.288675129413605,1.0,-0.091814711689949,98.634864807129,0.0,0.0310735702514648,58.087703704834,0.0,31.0,0.0,9.7847318649292,0.0,0.577350258827209,0.0,0.5,0.288675129413605,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.085546188056469,0.0,0.0,1.0,3.24988913536072,0.0182574186474085,29.0,0.754055917263031,0.0,1.27700138092041,0.0,20.0,0.0,34.0400009155273,0.0,0.705256462097168,7.85443305969238,0.0,0.267195850610733,4.99156379699707,0.0,1.0,6.41200971603394,0.0,0.0182574186474085,2.80806040763855,0.0,1.92166829109192,6.24582433700562,0.0,0.0,0.0,1.39384686946869,56.4599990844727,5.19035720825195,0.0,0.0,1.0,0.0,0.288675129413605,0.0,1.55346596240997,0.0,1.0,0.0,0.0,0.0,0.100000001490116,0.0,0.152077585458755,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,3.06122446060181,-0.158222705125809,0.0,0.0,0.134164080023766,0.127835690975189,2.66666674613953,1.0,0.0,0.0,367.093475341797,0.0,6.0,0.0,355.403137207031,0.0,0.569035589694977,0.0,-0.0897039845585823,376.565032958984,0.0,0.0295907892286777,262.535614013672,0.235702261328697,46.0,0.0,67.3225250244141,0.0,1.27614235877991,0.0,0.5,0.70710676908493,0.0,0.94494080543518,1.0,0.235702261328697,0.0,0.0,1.5,0.802492260932922,0.0,0.0,1.0,5.73606777191162,0.368328154087067,36.0,0.730008721351624,0.0,2.45967483520508,0.134164080023766,26.0,0.0,214.029998779297,0.0,1.81803393363953,13.847728729248,0.0,1.20000004768372,5.86180734634399,0.0,3.0,8.50071144104004,0.0,0.200000002980232,3.18073916435242,0.0,2.62954902648926,11.5869159698486,0.0,0.0,0.0,1.78202176094055,54.4000015258789,11.5079116821289,0.0,0.0,0.5,0.0,0.471404522657394,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.357770889997482,0.0,0.18100044131279,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,7.71349859237671,-0.177051872014999,2.80592155456543,7.0,0.114354111254215,-0.0160994585603476,3.92561984062195,0.0,1.0,1.0,1619.43774414062,0.0,33.0,4.0,1928.32922363281,0.0,1.30274939537048,2.0,0.042565830051899,2709.48608398438,0.0,-0.0482301823794842,2625.38354492188,0.386082768440247,1059.0,0.0,2369.89916992188,2.0,3.23417472839355,3.0,0.454545468091965,4.8136682510376,0.0,0.0,3.0,6.75077867507935,0.0,6.07259321212769,0.0,1.47375512123108,2.0,0.102062076330185,1.0,12.338547706604,1.90825271606445,397.0,0.772310554981232,0.150389090180397,7.52362155914307,2.14883351325989,114.0,0.188246607780457,1059.07995605469,0.481411129236221,5.74812269210815,31.89111328125,0.0,4.31183767318726,15.5267333984375,1.0,0.0,29.9418907165527,2.0,3.07579255104065,10.6858720779419,2.05729293823242,9.41941261291504,43.9430236816406,3.0,1.19055080413818,1.29907333850861,7.83605909347534,130.710006713867,45.7177848815918,0.117851130664349,0.790381729602814,0.536342144012451,7.03273344039917,6.46786022186279,1.0,38.3542404174805,1.0,0.833333313465118,13.9972095489502,5.29105520248413,0.274971663951874,0.671913862228394,0.0,0.36421200633049,16.84375,3.94917178153992,0.528555750846863,0.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,11.1111106872559,-0.579319775104523,0.640165030956268,0.0,0.0,0.583196222782135,9.67901229858398,0.0,0.0,6.0,580.131408691406,3.0,18.0,0.0,571.311096191406,1.5,0.926776707172394,1.0,-0.310027956962585,599.830810546875,0.176776692271233,-0.000262431451119483,601.969177246094,0.0,616.0,0.0,609.612976074219,0.0,1.43566012382507,9.0,0.5,2.03033018112183,0.0,0.300000011920929,0.0,1.88832521438599,5.55088710784912,0.0,0.0,0.290619105100632,0.0,0.0,0.0,11.6681098937988,0.3820461332798,236.0,0.821676850318909,0.0,7.08333921432495,0.367020457983017,68.0,0.0,1577.05004882812,0.0,4.42542695999146,25.7482891082764,1.5,2.61653876304626,12.9852809906006,0.0,3.0,26.7372817993164,0.0,1.3947879076004,8.18198013305664,0.883842825889587,6.1819806098938,28.3796081542969,6.0,0.0,0.607617795467377,4.15165042877197,54.5699996948242,26.721622467041,0.0,0.286433756351471,0.0,8.99300861358643,2.78033018112183,0.0,26.721622467041,0.0,1.0,0.0,1.81066012382507,0.0,0.182665541768074,0.0186432246118784,0.550389409065247,17.0,1.46783006191254,0.0,0.0
+InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,8.203125,-0.0674428567290306,2.38086462020874,13.0,0.0760234966874123,0.0217650923877954,4.30839014053345,1.0,0.0,0.0,1429.38427734375,0.0,33.0,10.0,1648.47119140625,0.0,1.07590913772583,1.0,-0.0160179641097784,2209.90161132812,0.0,-0.00240870774723589,2178.0126953125,0.253933906555176,1191.0,0.0,1672.56787109375,0.0,2.90295052528381,0.0,0.461538463830948,4.27843523025513,0.0,0.0,0.0,5.36507081985474,1.79623365402222,3.10267162322998,0.846259415149689,1.04592084884644,3.0,0.0,1.0,12.1780920028687,1.24157202243805,483.0,0.784782648086548,0.0741894543170929,6.96660995483398,1.27607667446136,112.0,0.0870464593172073,1059.0400390625,0.0,4.94745016098022,23.8544330596924,0.0,3.52734279632568,15.3635969161987,0.0,1.0,25.5781955718994,1.0,2.29762434959412,10.7751884460449,1.53420889377594,9.14306259155273,33.7167625427246,0.0,0.090909093618393,0.822062134742737,8.00900554656982,45.560001373291,34.8274803161621,0.0,0.47557857632637,0.63245552778244,17.3592090606689,6.25913381576538,0.0,27.4951095581055,2.0,0.857142865657806,19.2660350799561,5.05553340911865,0.234708055853844,0.490812480449677,0.0,0.128704473376274,16.84375,3.29430818557739,0.358413755893707,0.0
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,1.63265311717987,-0.147717878222466,0.0,0.0,0.0,-0.0974597111344337,5.33333349227905,0.0,0.0,0.0,100.388793945312,0.0,3.0,0.0,92.6189575195312,0.0,1.56066012382507,0.0,0.0759299248456955,97.860595703125,0.353553384542465,0.0,40.4851608276367,0.0,28.0,0.0,0.0,0.0,1.06066012382507,1.0,0.333333343267441,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.171810805797577,0.0,0.0,0.0,3.47489356994629,0.0216461252421141,24.0,0.611274480819702,0.0,1.72228384017944,0.0,24.0,0.0,19.0400009155273,0.0,1.01606941223145,18.2188854217529,0.0,0.454568654298782,5.207106590271,0.0,0.0,8.69709300994873,0.0,0.0,2.56066012382507,0.0,2.91421365737915,15.2032251358032,2.0,0.0,0.0,1.06066012382507,0.0,14.0070428848267,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.178520336747169,0.0190900880843401,0.338495314121246,6.0,0.0,0.0,1.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.23966932296753,0.000768145197071135,0.235702261328697,6.0,0.0124225998297334,-0.0163359250873327,2.0,,,0.0,326.585784912109,,9.0,5.0,350.343994140625,0.0,0.5,,-0.0120759401470423,409.316162109375,0.0,-0.000895114382728934,301.99365234375,0.16666667163372,88.0,,126.101943969727,,1.04044008255005,0.0,0.400000005960464,1.05473780632019,0.0,0.0,0.0,1.04044008255005,0.0,0.0,0.0,0.189957499504089,1.0,0.0,,4.65046167373657,0.16965363919735,69.0,0.563629269599915,0.0320750139653683,2.49943876266479,0.12663833796978,40.0,0.0143443830311298,124.029998779297,0.5,1.59265899658203,10.9089260101318,0.0,0.967012107372284,6.69023466110229,,0.0,10.2731170654297,0.0,0.549710214138031,4.30453062057495,0.312413334846497,3.6421070098877,12.7710237503052,0.0,0.0,0.0692608058452606,2.59263896942139,34.1399993896484,10.660737991333,0.0,0.0234242789447308,0.0,6.08364343643188,1.80083346366882,0.0,6.49455308914185,0.0,0.666666686534882,3.04182171821594,1.25044357776642,0.102062076330185,0.111803397536278,0.0,0.0571355521678925,7.11111116409302,0.451184451580048,0.0589255653321743,
+InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,5.55765581130981,-0.0804924666881561,0.699635088443756,5.0,0.0304290316998959,-0.0697846859693527,5.26446294784546,0.0,0.0,1.0,876.05859375,0.0,19.0,3.0,968.876831054688,0.0,2.54037928581238,0.0,0.0604919455945492,1268.1484375,0.353553384542465,-0.0736322179436684,1073.10681152344,0.117851130664349,468.0,0.0,902.403442382812,1.0,2.393634557724,1.0,0.5,3.18009090423584,0.0,1.5,0.0,4.27657032012939,2.21336388587952,2.94168281555176,2.14474034309387,1.03775370121002,3.0,0.0,0.0,9.8581485748291,1.07863473892212,204.0,0.804325938224792,0.0240562614053488,5.23794031143188,1.0631959438324,78.0,0.0354054644703865,985.039978027344,0.646330416202545,4.92944240570068,18.6833953857422,0.0,2.13538026809692,12.3449354171753,3.0,3.0,17.3286457061768,0.0,1.3311356306076,7.27667570114136,0.871973037719727,7.75414896011353,25.6572933197021,4.0,0.0,0.422810584306717,4.36939191818237,72.7200012207031,21.7122039794922,0.0,0.192486673593521,0.0,2.24957680702209,3.37021446228027,1.0,20.4314842224121,0.0,1.0,8.81719398498535,2.63435459136963,0.0680413842201233,1.58658337593079,0.25,0.264421671628952,14.0625,1.40165019035339,0.175366476178169,0.0
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,2.72222232818604,-0.0655553415417671,0.0,0.0,0.0372678004205227,0.017064917832613,1.70414197444916,0.0,1.0,0.0,458.732238769531,0.0,8.0,0.0,511.059204101562,0.0,0.788675129413605,2.0,-0.0702171847224236,636.030700683594,0.0,-0.0103435898199677,331.779632568359,0.16666667163372,87.0,0.0,165.736129760742,1.0,1.38960480690002,1.0,0.400000005960464,1.48102939128876,0.0,0.0,1.0,1.5398815870285,0.0,0.5,0.0,0.685956180095673,0.0,0.125,0.0,5.27291202545166,0.674776256084442,68.0,0.784060537815094,0.118401698768139,3.20462822914124,0.380187124013901,42.0,0.0735943987965584,124.059997558594,0.5,2.7559826374054,17.7566547393799,0.0,1.91718125343323,6.85337114334106,0.0,0.0,14.1112432479858,0.0,1.20842349529266,4.19837713241577,0.425992429256439,3.92232084274292,22.1411895751953,2.0,0.0,0.109920993447304,2.67818427085876,,14.6355266571045,0.117851130664349,0.0,0.333333343267441,0.0,1.85662066936493,1.0,7.13110399246216,0.0,0.666666686534882,1.41421353816986,1.12507581710815,0.185892507433891,0.419733047485352,0.0,0.191486939787865,7.11111116409302,0.464615613222122,0.20412415266037,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,3.11111116409302,-0.114698752760887,0.144337564706802,0.0,0.0,-0.0674794390797615,1.79999995231628,1.0,0.0,0.0,262.876770019531,1.0,7.0,0.0,277.3349609375,0.0,0.20412415266037,1.0,0.0658413767814636,311.561798095703,0.0,-0.0525126047432423,211.328048706055,0.0,64.0,0.0,63.7756233215332,0.0,0.492799282073975,4.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.182246178388596,0.0,0.0,1.0,4.53935098648071,0.16547004878521,60.0,0.622421741485596,0.0456435456871986,2.59238004684448,0.105219885706902,34.0,0.020412415266037,200.039993286133,0.0,1.64768517017365,10.2689142227173,0.200000002980232,1.10294711589813,5.81999111175537,0.0,0.0,9.91000843048096,0.0,0.635363698005676,3.9318516254425,0.364929646253586,2.91228413581848,10.8823909759521,4.0,0.0,0.0643950551748276,2.30209517478943,41.9000015258789,8.55002021789551,0.0,0.0166666675359011,1.0,3.30192732810974,1.59538793563843,0.0,4.21764993667603,0.0,0.666666686534882,0.0,1.10517168045044,0.102062076330185,0.100000001490116,0.0,0.246514722704887,6.125,0.348461717367172,0.0721687823534012,0.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,2.31952667236328,-0.0684775412082672,0.560395419597626,5.0,0.0240562614053488,-0.00928083527833223,0.996539771556854,,,1.0,446.05419921875,,9.0,4.0,506.601531982422,0.0,0.333333343267441,,0.00477154599502683,660.2373046875,0.0,0.000461352872662246,429.914581298828,0.0833333358168602,79.0,0.0,172.57861328125,0.0,0.942809045314789,2.0,0.25,1.5,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.0,0.383061289787292,2.0,0.0510310381650925,,5.13186311721802,0.517322719097137,70.0,0.669159293174744,0.0867033451795578,3.17370295524597,0.391456961631775,46.0,0.0820131227374077,252.009994506836,0.0,2.20618438720703,9.77446937561035,0.0,1.6015739440918,6.10444784164429,,0.0,10.6641836166382,0.0,1.12212014198303,4.46632671356201,0.609799146652222,3.73552012443542,13.9962759017944,1.0,0.0,0.268060028553009,3.21632647514343,13.1400003433228,9.66418361663818,0.117851130664349,0.133440062403679,0.0,6.86171770095825,2.68676519393921,0.0,4.33209180831909,0.0,0.333333343267441,6.6689920425415,1.77903914451599,0.25,0.160987630486488,0.0,0.145050957798958,5.76000022888184,0.93685632944107,0.294627815485001,
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,6.125,-0.0322722084820271,0.0,0.0,0.0,0.0289655271917582,4.5,1.0,0.0,2.0,332.353576660156,0.0,8.0,0.0,321.807281494141,0.0,0.20412415266037,1.0,-0.021219402551651,320.166931152344,0.0,-0.00431462144479156,283.624114990234,0.0,102.0,0.0,211.265029907227,0.0,0.492799282073975,4.0,0.5,0.679412364959717,0.0,0.16666667163372,0.0,0.492799282073975,3.18108296394348,0.0,0.0,0.182246178388596,0.0,0.0,1.0,6.13110256195068,0.249156385660172,70.0,0.784304082393646,0.0,3.42924332618713,0.157735019922256,32.0,0.0,412.029998779297,0.0,2.03531265258789,10.4944448471069,0.0,1.07891142368317,7.11288404464722,0.0,2.0,9.24582481384277,0.0,0.709680795669556,4.34606504440308,0.305256456136703,2.85162401199341,9.21820735931396,4.0,0.0,0.111803397536278,1.9711971282959,32.6699981689453,9.32892513275146,0.0,0.0,1.0,2.94168281555176,1.3690824508667,0.0,7.99655437469482,0.0,1.0,0.0,0.696923434734344,0.0,0.100000001490116,0.0,0.058386106044054,9.0,0.144337564706802,0.0,
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,7.13580226898193,-0.112346433103085,1.60180592536926,10.0,0.149071201682091,0.0193568989634514,4.5,2.0,0.0,1.0,1239.6875,0.0,26.0,8.0,1389.14331054688,0.0,1.40824830532074,0.0,0.0122478641569614,1820.95654296875,0.0,0.00971546303480864,1712.71203613281,0.333333343267441,816.0,0.0,1298.74731445312,0.0,2.89393281936646,1.0,0.5,3.25243210792542,0.100000001490116,0.908560276031494,0.0,3.60032296180725,6.56572437286377,1.53261888027191,3.11060929298401,1.37668943405151,4.0,0.0,0.0,12.2203359603882,1.26497995853424,364.0,0.635734438896179,0.0555555559694767,6.58590936660767,1.19495368003845,94.0,0.0641289129853249,1422.02001953125,0.0,5.29852533340454,19.7199764251709,0.0,3.31372451782227,13.8280630111694,0.0,4.0,20.9971122741699,0.0,2.0595850944519,9.05855083465576,1.34905076026917,8.28534698486328,27.6647415161133,0.0,0.0,0.846605122089386,6.33510780334473,6.48000001907349,26.6647415161133,0.0,0.462066680192947,0.0,11.8767204284668,4.65260648727417,0.0,20.3323707580566,0.0,1.0,14.3116302490234,3.58629703521729,0.16666667163372,0.831987082958221,0.0,0.166427701711655,15.3900003433228,2.48700189590454,0.214076176285744,0.0
+InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,4.67999982833862,-0.0453727915883064,0.997730374336243,2.0,0.0592965446412563,0.0108600566163659,2.34319519996643,1.0,0.0,3.0,790.654052734375,0.0,18.0,0.0,916.618713378906,0.0,0.75809121131897,2.0,-0.0507097020745277,1229.02124023438,0.0,0.0264736991375685,1025.06628417969,0.136082768440247,295.0,0.0,809.783386230469,0.0,1.77866232395172,4.0,0.428571432828903,2.972580909729,0.25,0.0,1.0,3.55309414863586,0.0,1.0,0.0,0.826600134372711,0.0,0.0912870913743973,1.0,8.05585861206055,1.24492335319519,163.0,0.769228041172028,0.13458089530468,5.16977977752686,1.28403961658478,70.0,0.137203335762024,547.049987792969,0.142857149243355,3.95738244056702,16.6289024353027,0.0,2.93905353546143,9.96625518798828,0.0,0.0,17.1316604614258,1.0,2.23302531242371,6.80886173248291,1.33949875831604,5.79494333267212,22.3809471130371,2.0,0.0,0.728470623493195,4.82470417022705,55.7299995422363,20.4916648864746,0.117851130664349,0.415613025426865,0.894427180290222,7.57547664642334,4.06289482116699,1.0,18.685188293457,3.0,0.75,6.88320255279541,2.78025531768799,0.234708055853844,0.387012928724289,0.0,0.15338571369648,10.5155553817749,1.69196915626526,0.359116762876511,0.0
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,5.55765581130981,-0.326386094093323,1.28603947162628,0.0,0.0239986199885607,0.0941291823983192,3.02972650527954,0.0,1.0,4.0,883.160827636719,0.0,19.0,3.0,1021.52349853516,0.0,1.03745746612549,2.0,0.015651723369956,1378.6884765625,0.0,-0.0442486554384232,1044.98400878906,0.25,473.0,0.0,950.627868652344,0.0,2.32489705085754,0.0,0.5,3.07844924926758,0.0,0.0,0.0,3.4332103729248,0.0,2.52506470680237,0.0,0.638012588024139,4.0,0.113077633082867,1.0,8.54774475097656,0.831232190132141,251.0,,0.107108667492867,4.95305967330933,0.710414528846741,80.0,0.114507332444191,244.080001831055,0.512992799282074,3.49143624305725,26.3055934906006,0.75394743680954,2.43306875228882,11.5436058044434,1.0,0.0,23.2737045288086,0.0,1.69454097747803,7.70270872116089,0.873986423015594,6.80506134033203,33.297119140625,2.0,0.5,0.527350664138794,5.40193462371826,132.679992675781,26.7674541473389,0.235702261328697,0.27908980846405,0.338061690330505,1.68811810016632,4.29859685897827,0.0,27.6612510681152,1.0,1.0,6.43187379837036,2.8039402961731,0.287457466125488,0.335922211408615,0.0,0.50411731004715,12.4567470550537,2.17042803764343,0.474854648113251,0.0
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,3.0,-0.183451265096664,0.0,0.0,0.0,0.0894276946783066,4.0,0.0,0.0,0.0,94.6600875854492,1.0,1.0,0.0,74.3696670532227,0.0,0.0,0.0,-0.0217280369251966,46.1764297485352,0.0,0.0,19.0570583343506,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,3.24924850463867,0.0,14.0,0.528099417686462,0.0,1.49870717525482,0.0,10.0,0.0,52.0200004577637,0.0,0.616001963615417,12.4872226715088,0.0,0.327326834201813,3.41421365737915,0.0,1.0,5.61592149734497,0.0,0.0,1.91421353816986,0.0,1.0,4.93198585510254,0.0,0.0,0.0,0.5,9.22999954223633,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.231503203511238,4.0,0.0,0.0,1.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,5.625,-0.0683930963277817,0.0,2.0,0.0,-0.106270141899586,6.40000009536743,1.0,0.0,0.0,380.457885742188,0.0,10.0,0.0,388.2646484375,0.0,1.0206207036972,3.0,0.0788701996207237,439.376892089844,0.0,-0.101844497025013,357.978179931641,0.0,172.0,0.0,324.009460449219,0.0,0.9112309217453,2.0,0.5,1.44181478023529,0.0,0.16666667163372,2.0,1.50505578517914,1.41421353816986,0.25,1.78885436058044,0.269924283027649,0.0,0.0,1.0,6.53338575363159,0.355671763420105,92.0,0.68603378534317,0.0,3.13038468360901,0.237942516803741,44.0,0.0,290.049987792969,0.56462162733078,2.30835723876953,14.0433835983276,0.0,0.925825417041779,8.85337162017822,0.0,2.0,11.910008430481,0.0,0.627686977386475,5.05774927139282,0.238752201199532,4.533371925354,14.5465745925903,4.0,0.0,0.110862195491791,2.18682599067688,66.8099975585938,12.4358568191528,0.0,0.0,1.0,0.5,1.76289176940918,0.0,13.7676706314087,0.0,1.0,2.30940103530884,1.05156683921814,0.0,0.38867512345314,0.0,0.331898510456085,11.0,0.38490018248558,0.0,0.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,2.22222232818604,-0.10978115350008,0.0,0.0,0.067763090133667,-0.157440677285194,3.0,0.0,0.0,0.0,210.162460327148,0.0,4.0,0.0,200.022796630859,0.0,0.666666686534882,1.0,0.100744463503361,194.496383666992,0.0,0.0,98.8671493530273,0.333333343267441,29.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.437030732631683,0.0,0.0,0.0,4.200599193573,0.0,24.0,0.640151858329773,0.0,2.0257134437561,0.0,22.0,0.0,19.0400009155273,0.5,1.73519885540009,22.9744453430176,0.0,0.560031235218048,5.154700756073,1.0,0.0,9.56765842437744,1.0,0.0,2.64273452758789,0.0,2.48803377151489,19.0548820495605,1.0,0.0,0.0,1.33333337306976,37.2999992370605,15.7279424667358,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.423858374357224,0.0,0.332954734563828,6.0,0.0,0.0,2.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,3.80622839927673,-0.233780384063721,1.09054040908813,5.0,0.0138888889923692,0.0791313424706459,1.85950410366058,0.0,0.0,2.0,613.731811523438,2.0,14.0,3.0,692.272216796875,0.5,0.537457466125488,0.0,0.00869257375597954,906.129028320312,0.0,-0.00417374027892947,735.337097167969,0.0833333358168602,197.0,0.0,485.552154541016,0.0,1.32770919799805,3.0,0.428571432828903,2.12406396865845,0.0,0.0,0.0,2.34669089317322,1.86186528205872,1.65096366405487,0.669432938098907,0.473270982503891,3.0,0.0294627826660872,0.0,7.16986751556396,0.643812596797943,140.0,0.829864978790283,0.0580769516527653,4.28429269790649,0.595945954322815,60.0,0.0647992268204689,493.019989013672,0.0,2.93761372566223,13.5489377975464,0.0,1.9756555557251,8.38890552520752,0.0,1.0,14.3283681869507,0.0,1.38513076305389,5.89817810058594,0.811331570148468,4.91881608963013,19.1028366088867,1.0,0.0,0.448507010936737,4.09520864486694,18.4599990844727,15.3283681869507,0.117851130664349,0.258580714464188,0.0,5.57554531097412,3.47019290924072,0.0,10.9962759017944,0.0,0.75,8.83114051818848,2.41545534133911,0.234708055853844,0.235702261328697,0.0,0.301699161529541,8.59171581268311,1.60457706451416,0.310301214456558,0.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,3.40828394889832,-0.0911379382014275,0.144337564706802,6.0,0.0196418557316065,-0.0213753432035446,1.99111115932465,0.0,0.0,0.0,481.896209716797,1.0,12.0,3.0,524.850402832031,0.0,0.6910440325737,0.0,0.0269944109022617,662.774597167969,0.0,-0.0351531729102135,554.458435058594,0.117851130664349,116.0,2.0,267.417816162109,0.0,1.40924251079559,0.0,0.5,1.94750583171844,0.0,0.0,0.0,2.06838130950928,0.825481832027435,1.65096366405487,0.965489387512207,0.388455599546432,3.0,0.0,0.0,5.79499959945679,0.43373367190361,84.0,0.777408599853516,0.0240562614053488,2.92775654792786,0.356309950351715,46.0,0.0375987067818642,310.029998779297,0.0,2.00138759613037,11.4944448471069,0.0,1.2537579536438,7.56047773361206,0.0,1.0,10.9965543746948,0.0,0.752830326557159,4.73638200759888,0.381072014570236,4.06383609771729,14.3289251327515,0.0,0.0,0.162390694022179,3.13352584838867,61.2700004577637,13.8823909759521,0.0,0.0253119710832834,0.0,1.65096366405487,2.33458280563354,0.0,8.19063568115234,0.0,1.0,5.85380077362061,1.39430165290833,0.0680413842201233,0.23848395049572,0.0,0.186346635222435,8.10000038146973,0.830066502094269,0.184195280075073,0.0
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,5.76000022888184,-0.0219810679554939,1.29687428474426,10.0,0.109108947217464,-0.0463068820536137,3.48444437980652,0.0,0.0,1.0,1203.39184570312,0.0,24.0,6.0,1366.18395996094,0.0,1.35105729103088,0.0,0.0321035832166672,1817.27648925781,0.0,-0.00403363490477204,1670.65222167969,0.333333343267441,552.0,2.0,1161.79333496094,0.0,2.9750542640686,1.0,0.5,3.38035488128662,0.0,0.0,0.0,4.61595249176025,0.0,4.50854015350342,0.0,1.29484522342682,6.0,0.0,0.0,10.593695640564,1.36088800430298,274.0,0.660817742347717,0.0481125228106976,5.89441823959351,1.53873026371002,86.0,0.116352938115597,628.039978027344,0.0,4.70290756225586,33.1454849243164,0.0,3.19262623786926,12.4138488769531,0.0,0.0,22.2358455657959,0.0,2.00318169593811,8.05855083465576,1.32037937641144,7.5029935836792,33.4716911315918,0.0,0.0,0.750921726226807,6.08022594451904,52.0400009155273,37.3562355041504,0.0,0.380648612976074,0.0,7.25204372406006,4.21766519546509,0.0,24.1393203735352,0.0,1.0,15.8385400772095,3.41826200485229,0.136082768440247,0.729695737361908,0.0,0.0922558382153511,13.4320983886719,2.09337735176086,0.368390560150146,2.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,5.76000022888184,-0.112798593938351,0.0,0.0,0.0158113874495029,0.0917155742645264,4.48000001907349,1.0,0.0,2.0,352.085113525391,0.0,10.0,0.0,351.712280273438,0.0,0.5,1.0,-0.083014041185379,373.659515380859,0.0,0.0257974360138178,332.0087890625,0.16666667163372,134.0,0.0,234.012908935547,0.0,1.08925569057465,3.0,0.5,1.17258894443512,0.0,0.0,1.0,0.735702276229858,1.65096366405487,0.0,0.200000002980232,0.203561648726463,0.0,0.0,1.0,5.87120962142944,0.164600849151611,85.0,0.771980822086334,0.0,3.10312223434448,0.118591137230396,38.0,0.0,310.049987792969,0.25,1.88195192813873,12.6289024353027,0.0,1.06651949882507,7.98312759399414,1.0,1.0,10.744101524353,0.0,0.493277877569199,4.71874380111694,0.25351893901825,3.55457329750061,12.5189418792725,2.0,0.0,0.103751324117184,2.39565467834473,76.75,12.4082860946655,0.0,0.0,1.0,2.38110160827637,1.47517478466034,0.0,10.4906749725342,0.0,1.0,1.04004192352295,0.642228543758392,0.0,0.120710678398609,0.0,0.157817542552948,10.0,0.380039840936661,0.0,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,3.40828394889832,-0.0918105766177177,0.232307806611061,5.0,0.0481125228106976,0.00808273255825043,1.99111115932465,0.0,0.0,0.0,493.006164550781,1.0,12.0,3.0,535.625183105469,0.0,0.675528645515442,0.0,0.00743920495733619,676.755126953125,0.0,-0.039257850497961,562.710083007812,0.16666667163372,117.0,1.0,251.54670715332,0.0,1.5738000869751,0.0,0.5,1.63432478904724,0.0,0.200000002980232,0.0,2.11185693740845,1.94416129589081,1.65096366405487,2.40685200691223,0.559739589691162,3.0,0.0,0.0,6.21764945983887,0.490197271108627,88.0,0.792839884757996,0.0240562614053488,3.1390814781189,0.502622425556183,46.0,0.0477660782635212,351.019989013672,0.0,2.22251844406128,11.1344566345215,0.0,1.4769674539566,7.56047773361206,0.0,2.0,10.8303689956665,0.0,0.775159418582916,4.73638200759888,0.479032725095749,4.04189395904541,13.9965543746948,1.0,0.0,0.183215394616127,3.28412985801697,35.25,13.1627397537231,0.0,0.0505410879850388,0.0,1.65096366405487,2.02984499931335,0.0,6.8303689956665,0.0,1.0,5.85380077362061,1.56730246543884,0.0680413842201233,0.295712292194366,0.0,0.16592912375927,8.10000038146973,0.786590874195099,0.184195280075073,0.0
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,6.07438039779663,-0.230215713381767,0.835861206054688,6.0,0.0756873562932014,-0.0790661796927452,4.42361116409302,0.0,0.0,0.0,855.650634765625,2.0,21.0,4.0,941.813537597656,0.333333343267441,1.74740028381348,1.0,0.168839812278748,1228.58508300781,0.20412415266037,-0.107814475893974,1113.06481933594,0.492799282073975,468.0,0.0,891.785461425781,0.0,3.12545800209045,1.0,0.5,3.51371598243713,0.0,0.814325273036957,1.0,4.50476217269897,3.27931785583496,0.793700516223907,2.30619406700134,1.03552746772766,2.0,0.0,0.0,10.3751459121704,1.05181860923767,236.0,0.757385015487671,0.0277777779847383,5.45059251785278,1.09878897666931,76.0,0.0428372696042061,721.039978027344,0.0,4.22319841384888,26.0361614227295,0.81649661064148,2.20563387870789,12.1817979812622,0.0,3.0,19.6121978759766,1.0,1.26981544494629,7.45352554321289,0.832979381084442,7.00832557678223,29.334680557251,4.0,0.0,0.288463473320007,5.00595092773438,35.5299987792969,28.7770557403564,0.0,0.19760462641716,0.0,3.30917620658875,3.30219078063965,0.0,20.6121978759766,0.0,1.0,6.24414920806885,2.51620221138,0.0833333358168602,0.956938564777374,0.102062076330185,0.446959018707275,14.0625,1.13288927078247,0.142258897423744,1.0
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,10.0833330154419,-0.0322742648422718,0.450523793697357,0.0,0.0,0.0289573762565851,8.33333301544189,1.0,0.0,6.0,570.298889160156,0.0,12.0,0.0,562.29638671875,0.0,0.20412415266037,1.0,-0.0211942940950394,567.144653320312,0.0,-0.00434269802644849,537.389099121094,0.0,314.0,0.0,474.413299560547,0.0,0.492799282073975,8.0,0.5,0.594861328601837,0.0,0.100000001490116,0.0,0.492799282073975,3.94930672645569,0.0,0.0,0.182246178388596,0.0,0.0,1.0,8.95952987670898,0.207735031843185,174.0,0.507854998111725,0.0,5.42924308776855,0.182246178388596,48.0,0.0,1000.03002929688,0.0,3.44952630996704,14.4944448471069,0.0,2.15503239631653,9.94131088256836,0.0,2.0,13.2458248138428,0.0,1.28208804130554,6.34606504440308,0.697569608688354,4.26583766937256,13.218207359314,4.0,0.0,0.466643810272217,3.009202003479,32.6699981689453,13.3289251327515,0.0,0.231685176491737,1.0,9.65811824798584,1.91861128807068,0.0,12.3289251327515,0.0,1.0,0.0,1.18972265720367,0.0,0.100000001490116,0.0,0.0583857148885727,13.0,0.82887876033783,0.0,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,2.72222232818604,-0.0117154391482472,0.0680413842201233,6.0,0.0545544736087322,-0.0168144591152668,1.70414197444916,0.0,0.0,0.0,498.368713378906,0.0,10.0,3.0,541.586669921875,0.0,0.760079681873322,0.0,-0.00374627718701959,677.832336425781,0.0,-0.010968217626214,513.872619628906,0.16666667163372,84.0,2.0,178.294006347656,0.0,1.47827804088593,0.0,0.400000005960464,1.55802857875824,0.0,0.0,0.0,2.07593297958374,0.0,1.65096366405487,0.0,0.571411728858948,3.0,0.0,0.0,5.5206446647644,0.458181768655777,67.0,0.608439147472382,0.0240562614053488,2.88233089447021,0.517970085144043,42.0,0.0550550147891045,184.029998779297,0.0,2.18815040588379,17.4327297210693,0.0,1.3642612695694,6.85337114334106,0.0,0.0,11.2841081619263,0.0,0.679777145385742,4.19837713241577,0.447884202003479,3.87279200553894,16.5682163238525,0.0,0.0,0.123998917639256,2.86036610603333,52.0400009155273,17.0104885101318,0.0,0.0157485194504261,0.0,1.65096366405487,1.81676292419434,0.0,6.64409589767456,0.0,0.666666686534882,5.85380077362061,1.33160018920898,0.0680413842201233,0.343221783638,0.0,0.0609119385480881,7.11111116409302,0.504473328590393,0.20412415266037,1.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,2.72222232818604,-0.0269777867943048,0.0680413842201233,5.0,0.0166666675359011,-0.0638048350811005,1.70414197444916,0.0,0.0,0.0,392.791473388672,0.0,10.0,3.0,425.86669921875,0.0,0.760079681873322,0.0,0.0323517434298992,532.6435546875,0.0,0.00304809585213661,401.422637939453,0.16666667163372,84.0,0.0,141.229187011719,0.0,1.47827804088593,0.0,0.400000005960464,1.55802857875824,0.0,0.0,0.0,2.07593297958374,1.31037068367004,1.65096366405487,1.31037068367004,0.381371676921844,3.0,0.0,0.0,5.12647819519043,0.356103539466858,67.0,0.691861689090729,0.0240562614053488,2.68524742126465,0.367550253868103,42.0,0.0455728359520435,217.020004272461,0.333333343267441,1.99216866493225,10.5489377975464,0.0,1.13091611862183,6.85337114334106,2.0,1.0,9.66418361663818,0.0,0.633467674255371,4.19837713241577,0.377514511346817,3.87279200553894,13.3283681869507,1.0,0.0,0.109779573976994,2.86036610603333,40.4599990844727,12.1028366088867,0.0,0.00481125246733427,0.0,1.65096366405487,1.81676292419434,0.0,4.99627590179443,0.0,0.666666686534882,5.85380077362061,1.33160018920898,0.0680413842201233,0.295766115188599,0.0,0.122534051537514,7.11111116409302,0.504473328590393,0.20412415266037,0.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,3.20000004768372,-0.445845037698746,0.0,0.0,0.0,0.371464520692825,3.0,0.0,0.0,0.0,59.896915435791,2.0,4.0,0.0,51.3635177612305,0.5,0.288675129413605,1.0,-0.193221598863602,46.7160263061523,0.0,0.0346191860735416,35.2940368652344,0.0,31.0,0.0,11.3944225311279,0.0,0.577350258827209,0.0,0.5,0.288675129413605,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.215165734291077,0.0,0.0,0.0,4.80588388442993,0.107582867145538,29.0,,0.0,2.75298833847046,0.0,20.0,0.0,91.0400009155273,0.0,2.08156394958496,13.9738206863403,1.0,1.05409252643585,4.99156379699707,0.0,2.0,12.9699382781982,0.0,0.263523131608963,2.80806040763855,0.0,1.92166829109192,10.481086730957,0.0,0.0,0.0,1.39384686946869,35.5299987792969,5.32836771011353,0.0,0.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.107582867145538,0.0,0.465965896844864,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,4.93827152252197,-0.186243087053299,2.03851056098938,7.0,0.102437242865562,0.120791390538216,2.29072308540344,1.0,0.0,0.0,1137.26000976562,0.0,26.0,7.0,1344.49487304688,0.0,1.06423509120941,0.0,-0.0433683693408966,1904.68029785156,0.0,0.0065618297085166,1751.86865234375,0.366024911403656,504.0,0.0,1277.12622070312,1.0,2.91859745979309,0.0,0.444444447755814,4.43170309066772,0.0,0.0,1.0,6.00079965591431,1.2141900062561,4.20685720443726,1.67081260681152,1.01941025257111,4.0,0.0279508493840694,0.0,9.4358787536621,1.24023616313934,260.0,0.92533951997757,0.121272623538971,5.40294170379639,1.33216655254364,92.0,0.122438780963421,689.039978027344,0.0,3.99037456512451,18.4399528503418,0.0,2.90826559066772,11.8280630111694,0.0,1.0,20.3294811248779,2.0,1.91006326675415,8.25401973724365,1.25660073757172,7.46725940704346,29.2708778381348,0.0,0.5,0.641829133033752,6.65260791778564,,28.0218410491943,0.078567422926426,0.386049062013626,0.81649661064148,8.56995296478271,5.38661098480225,0.0,20.5232849121094,0.0,0.800000011920929,11.1945810317993,4.36996603012085,0.438349395990372,0.454823195934296,0.0,0.212785378098488,12.055401802063,2.74220037460327,0.597037613391876,0.0
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,6.125,-0.0607579573988914,0.0,1.0,0.0,-0.0140302442014217,4.5,1.0,0.0,0.0,305.950317382812,0.0,8.0,0.0,299.064056396484,0.0,0.20412415266037,1.0,0.0263093709945679,298.774353027344,0.0,-0.0614690110087395,260.382659912109,0.0,102.0,0.0,187.0068359375,0.0,0.492799282073975,3.0,0.5,0.679412364959717,0.0,0.0,0.0,0.492799282073975,1.59054148197174,0.0,0.0,0.169270530343056,0.0,0.0,1.0,5.15566635131836,0.165710180997849,70.0,0.811522126197815,0.0,2.64775395393372,0.0767015442252159,32.0,0.0,252.039993286133,0.200000002980232,1.5065621137619,11.2689142227173,0.0,0.813432455062866,7.11288404464722,1.0,0.0,9.5779161453247,1.0,0.429899424314499,4.34606504440308,0.14720219373703,2.85162401199341,9.5502986907959,3.0,0.0,0.0288675129413605,1.9711971282959,52.9000015258789,9.71620559692383,0.0,0.0,1.0,2.94168281555176,1.3690824508667,0.0,8.71592712402344,1.0,1.0,0.0,0.696923434734344,0.0,0.100000001490116,0.0,0.15898697078228,9.0,0.144337564706802,0.0,0.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.479999989271164,-0.0811988413333893,0.0,0.0,0.0,-0.00624010059982538,0.444444447755814,0.0,0.0,1.0,86.3492736816406,1.0,0.0,0.0,88.6049194335938,0.0,0.288675129413605,0.0,0.0,39.8453102111816,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.0,2.69270539283752,0.0,13.0,0.937525689601898,0.0,1.50997591018677,0.0,18.0,0.0,88.0100021362305,0.0,1.1439505815506,4.77446889877319,0.0,0.333333343267441,2.99156379699707,0.0,1.0,4.66418409347534,0.0,0.0,1.89384686946869,0.0,1.68252193927765,2.33209204673767,2.0,0.0,0.0,0.577350258827209,12.5299997329712,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,0.0,0.174877882003784,2.25,0.0,0.0,0.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,6.50887584686279,-0.0817853286862373,0.280420333147049,1.0,0.0210818517953157,-0.267679393291473,6.25,0.0,0.0,1.0,409.241455078125,0.0,12.0,0.0,417.469879150391,0.0,0.879652798175812,2.0,0.0928576365113258,459.213470458984,0.0,0.0839372277259827,392.070343017578,0.16666667163372,237.0,0.0,297.049468994141,1.0,1.49578189849854,2.0,0.5,1.29337978363037,0.0,0.0,1.0,0.990630388259888,0.70710676908493,1.10520946979523,0.965489387512207,0.323325574398041,0.0,0.0,1.0,6.72705125808716,0.209671139717102,135.0,0.963523209095001,0.0,3.46353673934937,0.136489242315292,48.0,0.0,397.059997558594,1.25230741500854,2.4192852973938,15.8178520202637,0.0,1.17957162857056,9.56047821044922,2.0,1.0,13.0482978820801,0.0,0.571741819381714,5.57458591461182,0.271625280380249,4.68756675720215,16.0445728302002,4.0,0.25,0.15661033987999,3.05629539489746,98.9899978637695,16.3720760345459,0.0,0.060089573264122,0.0,0.5,1.53496146202087,2.0,11.6841993331909,0.0,1.0,2.94168281555176,0.740630388259888,0.0,0.31641349196434,0.0,0.468659460544586,12.0,0.571272253990173,0.0,0.0
+InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,7.30246925354004,-0.105050474405289,0.731604814529419,2.0,0.0304290316998959,0.0438708811998367,5.03999996185303,1.0,0.0,3.0,704.692260742188,0.0,17.0,4.0,756.7998046875,0.0,0.6910440325737,1.0,-0.0698045045137405,897.245544433594,0.0,0.0187144260853529,812.446166992188,0.117851130664349,434.0,0.0,616.867553710938,0.0,1.513019323349,3.0,0.5,1.67341959476471,0.0,0.0,0.0,1.74270904064178,1.38399720191956,1.0,0.365148365497589,0.537357211112976,1.0,0.0,1.0,8.70517444610596,0.529394805431366,231.0,0.730902850627899,0.0248451996594667,4.86155271530151,0.471258908510208,66.0,0.0143443830311298,690.049987792969,0.142857149243355,3.4072904586792,17.6289024353027,0.0,2.16785454750061,11.0960121154785,1.0,1.0,16.9102878570557,2.0,1.29403209686279,7.23638200759888,0.763243794441223,5.81969785690308,20.0485763549805,1.0,0.125,0.390224277973175,4.50788068771362,65.7900009155273,19.3252010345459,0.0,0.211878970265388,0.755928933620453,7.29830408096313,2.93131685256958,1.0,15.0482978820801,0.0,1.0,6.55071020126343,2.04615592956543,0.102062076330185,0.328933507204056,0.0,0.221764966845512,13.0666666030884,1.13496792316437,0.0589255653321743,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.51999998092651,-0.232659354805946,0.0,1.0,0.0,0.204133242368698,1.79999995231628,0.0,0.0,0.0,256.152801513672,0.0,7.0,2.0,272.081604003906,0.0,0.577350258827209,0.0,-0.158524662256241,321.343566894531,0.0,0.0489036701619625,214.64208984375,0.0,61.0,0.0,70.2988433837891,0.0,0.741581618785858,0.0,0.25,1.09341299533844,0.0,0.0,0.0,1.02022004127502,0.0,0.5,0.0,0.110381416976452,2.0,0.0,0.0,3.94355487823486,0.108120687305927,54.0,0.46042075753212,0.0166666675359011,1.99824130535126,0.0786290466785431,36.0,0.01490711979568,88.0400009155273,0.25,1.21483957767487,10.2689142227173,0.0,0.628162145614624,5.98312759399414,2.0,0.0,9.32892513275146,2.0,0.33919283747673,3.78769373893738,0.162909939885139,3.37694931030273,12.6848487854004,0.0,0.5,0.0372678004205227,2.19858479499817,66.2399978637695,8.66073799133301,0.0,0.0,0.0,1.0,1.73736357688904,0.0,4.66002702713013,0.0,0.333333343267441,2.14913988113403,0.971404492855072,0.0833333358168602,0.102456383407116,0.0,0.276294201612473,6.125,0.451184451580048,0.16666667163372,0.0
+InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,5.76000022888184,-0.234938621520996,1.01843369007111,3.0,0.0229262411594391,-0.0896420702338219,3.48444437980652,1.0,1.0,1.0,770.659240722656,0.0,20.0,2.0,879.804382324219,0.0,1.39516818523407,2.0,0.213913664221764,1178.69421386719,0.0,-0.0499969944357872,882.791687011719,0.284517794847488,580.0,0.0,707.06787109375,0.0,2.72668361663818,1.0,0.5,3.53570580482483,0.16666667163372,0.0,1.0,3.72042369842529,0.822267234325409,1.55034387111664,1.15470051765442,0.635553658008575,2.0,0.0748455226421356,2.0,8.97732067108154,0.745633065700531,280.0,0.85552591085434,0.112196035683155,4.88540649414062,0.56187242269516,86.0,0.0852115377783775,512.080017089844,0.550321221351624,3.5379114151001,21.5378284454346,0.793700516223907,2.12078309059143,12.4138488769531,1.0,1.0,21.4603080749512,2.0,1.37161183357239,8.05855083465576,0.666770100593567,7.57446479797363,30.784797668457,2.0,0.333333343267441,0.272777885198593,5.75431346893311,107.150001525879,25.3413372039795,0.214076176285744,0.140730574727058,1.33748066425323,2.10257887840271,4.50595331192017,1.0,19.5431289672852,1.0,1.0,5.89347696304321,2.8917977809906,0.411866188049316,0.456020027399063,0.0,0.448953568935394,13.4320983886719,1.75651609897614,0.523541152477264,0.0
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,9.90397834777832,-0.149667173624039,1.40283596515656,11.0,0.0912870913743973,-0.101993225514889,6.328125,1.0,0.0,1.0,1308.46594238281,1.0,26.0,10.0,1435.625,0.0,0.810617208480835,0.0,0.203186631202698,1773.15185546875,0.0,-0.0878813937306404,1732.89318847656,0.117851130664349,1046.0,0.0,1542.24584960938,0.0,1.83813297748566,4.0,0.5,2.53463435173035,0.0,0.0,0.0,3.28742074966431,2.95595955848694,0.793700516223907,1.19055080413818,1.02442514896393,2.0,0.0,0.0,13.1686353683472,1.22328150272369,406.0,0.632685244083405,0.0641500279307365,7.84575653076172,1.46049082279205,98.0,0.0357750318944454,1516.03002929688,0.0,5.4960994720459,29.8472099304199,0.0,3.62700366973877,14.9160032272339,0.0,1.0,25.1144771575928,0.0,2.43783378601074,10.2920246124268,1.68254327774048,8.34716320037842,30.6127548217773,5.0,0.0,0.754867374897003,6.58003330230713,12.4700002670288,30.3243846893311,0.0,0.424824833869934,0.0,19.996166229248,5.06657266616821,1.0,28.3983058929443,0.0,1.0,11.8647785186768,4.03001117706299,0.20412415266037,0.497566133737564,0.0,0.291793048381805,17.3553714752197,2.12191319465637,0.144337564706802,1.0
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,5.77777767181396,0.000355407071765512,0.870790839195251,12.0,0.0,-0.0415356457233429,3.59183669090271,0.0,0.0,0.0,724.2197265625,0.0,15.0,10.0,789.3232421875,0.0,0.40824830532074,0.0,-0.00281815812923014,946.122192382812,0.0,0.00767384842038155,786.245300292969,0.0,343.0,0.0,535.936096191406,0.0,0.866025388240814,0.0,0.444444447755814,1.18728744983673,0.0,0.0,0.0,1.33742988109589,0.0,0.333333343267441,0.0,0.238799259066582,2.0,0.0,2.0,7.66792964935303,0.259384572505951,212.0,0.623846888542175,0.0641500279307365,4.46858072280884,0.236179545521736,66.0,0.0286887660622597,443.019989013672,0.0,2.871098279953,14.7199764251709,0.0,1.79332733154297,9.63998222351074,0.0,0.0,15.6923589706421,0.0,1.10479164123535,6.94948959350586,0.694594323635101,5.58542203903198,18.9971122741699,0.0,1.0,0.21729202568531,4.43265295028687,24.7199993133545,16.3294811248779,0.0,0.114548899233341,0.0,12.7378730773926,3.42303419113159,0.0,10.9971113204956,0.0,0.800000011920929,7.16293048858643,2.70790815353394,0.20412415266037,0.149071201682091,0.0,0.0671116709709167,10.5155553817749,1.28445708751678,0.144337564706802,0.0
+InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,5.55102062225342,-0.0236948952078819,1.55219924449921,10.0,0.448956191539764,-0.0874064490199089,2.65927982330322,0.0,0.0,0.0,1673.72607421875,0.0,32.0,4.0,1970.56506347656,0.0,1.51337039470673,0.0,0.019843515008688,2789.22241210938,0.0,0.0243219211697578,2886.52734375,0.707078158855438,569.0,0.0,2137.94921875,0.0,4.41393709182739,0.0,0.444444447755814,6.14398670196533,0.0,0.0,0.0,8.66603755950928,0.0,11.2405834197998,0.0,2.91528964042664,8.0,0.0,0.0,13.1127614974976,3.50480699539185,256.0,0.752074420452118,0.0416666679084301,6.97304725646973,4.28313064575195,94.0,0.162570014595985,223.059997558594,0.0,5.77207946777344,64.2765197753906,0.0,4.94773864746094,13.447229385376,0.0,0.0,30.7104244232178,0.0,2.74230694770813,8.43042850494385,1.6879974603653,7.87344455718994,51.4208488464355,0.0,0.0,1.07222962379456,7.26514530181885,0.0,90.1753387451172,0.0,0.588896930217743,0.0,2.40685200691223,4.9864706993103,0.0,62.8463554382324,0.0,0.800000011920929,12.0374526977539,3.66940259933472,0.111111111938953,1.03861105442047,0.0,0.174161672592163,14.4099721908569,2.53572559356689,0.397483348846436,6.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,5.0,-0.0503204874694347,0.0,2.0,0.0,-3.27980269503314e-05,5.33333349227905,0.0,0.0,0.0,264.469085693359,0.0,3.0,0.0,232.870346069336,0.0,0.0,0.0,0.0264205373823643,181.012573242188,0.0,-0.0490519925951958,128.393676757812,0.0,35.0,0.0,76.0479736328125,0.0,0.0,2.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83670091629028,0.0,38.0,0.693940103054047,0.0,2.7533974647522,0.0,18.0,0.0,91.0199966430664,0.0,1.39722466468811,21.4255065917969,0.0,0.701189160346985,4.8284273147583,0.0,0.0,8.90347480773926,0.0,0.377964466810226,2.91421365737915,0.214285716414452,1.70710682868958,7.90347480773926,2.0,0.0,0.0,0.95710676908493,0.0,6.90347480773926,0.0,0.0,0.0,3.96540641784668,0.5,0.0,5.90347480773926,2.0,0.666666686534882,0.0,0.25,0.0,0.0,0.0,0.0981695801019669,6.0,0.0,0.0,2.0
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,4.03292179107666,-0.0559592358767986,2.19213104248047,5.0,0.217503532767296,0.00576782831922174,1.67521369457245,0.0,0.0,2.0,1230.45788574219,0.0,28.0,4.0,1498.69592285156,0.0,1.21379792690277,0.0,-0.0591857060790062,2247.361328125,0.0,0.0498686246573925,2175.35107421875,0.451980829238892,380.0,0.0,1634.92407226562,2.0,3.29127097129822,0.0,0.428571432828903,5.60223436355591,0.0,0.200000002980232,1.0,8.64026355743408,1.53652906417847,10.8793230056763,5.373779296875,1.81319415569305,2.0,0.0416666679084301,0.0,9.61880207061768,2.75430274009705,193.0,0.672187089920044,0.151780605316162,5.88675117492676,3.79187703132629,90.0,0.310428500175476,985.030029296875,0.0,4.91851806640625,17.079963684082,0.0,3.9448356628418,11.2840929031372,0.0,2.0,18.8309268951416,1.0,3.04431939125061,7.68154048919678,2.26565742492676,7.23468542098999,28.6894702911377,2.0,0.25,1.29986035823822,6.5051121711731,,29.8280372619629,0.078567422926426,0.719668924808502,0.0,3.96540641784668,5.64928913116455,4.0,24.7170867919922,0.0,0.75,8.77423095703125,4.66413497924805,0.33052721619606,0.753454327583313,0.0,0.133231282234192,11.1111106872559,3.25181150436401,0.722711324691772,0.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,2.72222232818604,-0.219010308384895,0.0,0.0,0.0,0.25616443157196,2.0,0.0,0.0,0.0,408.964691162109,0.0,9.0,0.0,444.217102050781,0.0,0.866025388240814,0.0,-0.228743344545364,554.723510742188,0.0,0.0794921293854713,399.012634277344,0.0,84.0,0.0,196.642059326172,3.0,1.0,0.0,0.25,1.99578189849854,0.0,0.0,3.0,1.74740028381348,0.0,1.5,0.0,0.1875,0.0,0.0,0.0,4.5,0.234375,63.0,0.566714465618134,0.015625,2.25,0.1640625,42.0,0.0234375,153.059997558594,0.0,1.5,11.1599283218384,0.0,0.75,6.85337114334106,0.0,0.0,10.4956674575806,0.0,0.46875,4.18154048919678,0.1875,4.02262210845947,15.2398920059204,0.0,1.5,0.0703125,2.41421365737915,107.639999389648,10.4956674575806,0.0,0.0,0.0,0.0,2.34933519363403,0.0,8.15992832183838,0.0,0.333333343267441,0.0,0.98559856414795,0.0680413842201233,0.1875,0.0,0.224194183945656,7.11111116409302,0.696923434734344,0.20412415266037,0.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,2.0,-0.00670298840850592,0.0,0.0,0.0,-0.00154212629422545,0.0,0.0,0.0,0.0,114.287864685059,0.0,0.0,0.0,79.9560928344727,0.0,0.0,0.0,0.0,32.428466796875,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.24841809272766,0.0,6.0,0.793355107307434,0.0,1.5421416759491,0.0,6.0,0.0,19.0100002288818,0.0,0.801783740520477,46.2580909729004,0.0,0.0,2.70710682868958,0.0,0.0,7.65267562866211,2.0,0.0,1.41421353816986,0.0,0.70710676908493,6.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0164902284741402,3.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,-0.0112892696633935,0.0,0.0,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,81.0053176879883,0.0,0.0,0.0,56.6020469665527,0.0,0.0,0.0,0.0,23.3460159301758,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,6.0,0.716221928596497,0.0,1.06290197372437,0.0,6.0,0.0,19.0100002288818,0.0,0.462910056114197,10.7127532958984,0.0,0.0,2.70710682868958,0.0,0.0,3.95173740386963,2.0,0.0,1.41421353816986,0.0,0.70710676908493,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,3.0,0.0,0.0,1.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.22222232818604,0.0,0.0,6.0,0.0,0.0,1.33333337306976,,,0.0,233.878387451172,,3.0,6.0,233.878387451172,0.0,0.0,,0.0,233.878387451172,0.0,0.0,116.939193725586,0.0,27.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.46410155296326,0.0,36.0,0.282414197921753,0.0370370373129845,2.0,0.0,24.0,0.0,114.0,0.0,1.15470051765442,6.0,0.0,0.666666686534882,4.24264049530029,,0.0,6.0,0.0,0.38490018248558,3.0,0.222222223877907,2.12132024765015,6.0,0.0,0.0,0.0,1.5,0.0,3.0,0.0,0.0,0.0,9.1254653930664,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.75,0.125,0.0,0.0,0.0,4.16666650772095,0.0,0.0,
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,1.23966944217682,-0.153966680169106,0.0,0.0,0.100592233240604,0.0748017728328705,0.666666686534882,0.0,0.0,0.0,239.955505371094,1.0,5.0,0.0,266.517852783203,0.0,1.2546010017395,1.0,-0.0572047531604767,297.67236328125,0.20412415266037,0.0,127.645317077637,0.492799282073975,40.0,0.0,0.0,0.0,2.42532134056091,1.0,0.333333343267441,1.35882472991943,0.0,0.5,1.0,0.288675129413605,1.0,0.0,1.0,0.923733294010162,0.0,0.173800349235535,0.0,4.52360343933105,0.478695034980774,35.0,0.693903207778931,0.131094351410866,2.30047678947449,0.0589255653321743,36.0,0.0294627826660872,183.020004272461,0.0,2.46001601219177,8.54893779754639,0.5,1.11669290065765,5.49156379699707,0.0,2.0,7.99627590179443,1.0,0.347600698471069,3.12782716751099,0.0589255653321743,3.42830395698547,10.4386529922485,3.0,0.0,0.0,2.55574822425842,26.2999992370605,6.66045999526978,0.433012694120407,0.0,0.0,0.0,0.866025388240814,0.0,0.0,0.0,0.5,0.5,0.288675129413605,0.433012694120407,0.998773455619812,0.176776692271233,0.272739320993423,5.14285707473755,0.0,0.144337564706802,0.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,5.76000022888184,-0.0702354088425636,0.0,0.0,0.0,-0.0694987028837204,5.53086423873901,1.0,0.0,1.0,336.996612548828,0.0,9.0,0.0,339.507019042969,0.0,0.61237245798111,1.0,0.0811028182506561,363.764099121094,0.0,-0.0802550092339516,302.818725585938,0.0,134.0,0.0,248.818557739258,0.0,0.702015101909637,3.0,0.5,1.05889523029327,0.0,0.0,0.0,1.03240871429443,0.877205312252045,0.0,1.0,0.250920206308365,0.0,0.0,1.0,5.89577341079712,0.302690118551254,81.0,0.524158954620361,0.0,3.07505488395691,0.205912604928017,38.0,0.0,351.049987792969,0.56462162733078,2.06690835952759,13.0433835983276,0.0,0.948556900024414,7.98312759399414,2.0,1.0,10.910008430481,0.0,0.585876286029816,4.70190715789795,0.239434629678726,3.69249796867371,12.2144832611084,4.0,0.0,0.0590822473168373,2.0790114402771,73.129997253418,11.2696714401245,0.0,0.0,1.0,1.65096366405487,1.56355690956116,1.0,11.6014852523804,0.0,1.0,1.31037068367004,0.891010880470276,0.0,0.28257417678833,0.0,0.240894138813019,10.0,0.235702261328697,0.0,0.0
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,6.3106575012207,-0.210522040724754,4.37420654296875,3.0,0.168203353881836,-0.0990970209240913,2.82333326339722,1.0,0.0,9.0,1921.11511230469,2.0,48.0,5.0,2375.25170898438,0.25,2.55581068992615,1.0,-0.232138082385063,3673.05615234375,0.25,0.530371069908142,4102.3662109375,0.546985328197479,1141.0,0.0,3681.16674804688,0.0,5.20828104019165,0.0,0.5,9.3944845199585,0.0,1.08364999294281,1.0,15.2365789413452,5.30222702026367,13.1870088577271,7.42786931991577,2.07414174079895,7.0,0.0,0.0,14.2134103775024,3.05118560791016,399.0,,0.0768057405948639,7.93455600738525,4.04992532730103,138.0,0.170689880847931,1564.0400390625,0.0,6.65838050842285,26.6833953857422,0.40824830532074,4.58276700973511,17.0601139068604,0.0,4.0,29.1590156555176,0.0,3.42604804039001,11.4266519546509,2.55961799621582,11.2200775146484,45.6535682678223,2.0,0.0,1.5995512008667,9.62755584716797,38.7700004577637,52.3180313110352,0.0,1.04295885562897,0.0,5.80259275436401,8.69066524505615,0.0,53.0325355529785,2.0,1.0,17.2723503112793,7.78535461425781,0.224656850099564,1.33647608757019,0.117851130664349,0.557066082954407,17.4156379699707,5.75079965591431,0.607585906982422,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.33333337306976,-0.0441818237304688,0.0,0.0,0.0,-0.00407429318875074,,0.0,0.0,0.0,79.0419998168945,0.0,0.0,0.0,64.1731872558594,0.0,0.577350258827209,0.0,0.0,52.4556083679199,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.44721364974976,0.0,9.0,0.87976336479187,0.0,0.973606824874878,0.0,12.0,0.0,52.0200004577637,0.0,0.585410177707672,5.13445711135864,0.0,0.0,3.5773503780365,1.0,1.0,3.49827718734741,1.0,0.0,1.73205077648163,0.0,1.73205077648163,4.0517430305481,1.0,0.0,0.0,0.0,44.0800018310547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0965122357010841,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.3950617313385,-3.46944695195361e-18,0.222222223877907,6.0,0.482142865657806,-0.0946522802114487,1.5625,0.0,0.0,0.0,1112.02917480469,0.0,21.0,0.0,1287.06384277344,0.0,1.15470051765442,0.0,-0.0473261401057243,1797.39135742188,0.0,3.46944695195361e-18,1744.31628417969,0.666666686534882,174.0,0.0,845.620544433594,0.0,3.64273452758789,0.0,0.200000002980232,4.97606754302979,0.0,0.0,0.0,7.01965713500977,0.0,9.1254653930664,0.0,2.77899146080017,6.0,0.0,0.0,9.80336093902588,3.65978360176086,102.0,0.374626159667969,0.015625,4.90168046951294,4.78164720535278,60.0,0.106302507221699,12.0600004196167,0.0,4.15168046951294,58.2765197753906,0.0,4.0044116973877,9.46410179138184,0.0,0.0,23.7104244232178,0.0,2.00220584869385,5.46410179138184,1.00110292434692,5.154700756073,41.4208488464355,0.0,0.0,0.45367643237114,4.97606754302979,0.0,90.6973724365234,0.0,0.120535716414452,0.0,0.0,2.87293410301208,0.0,69.986946105957,0.0,0.25,0.0,1.65868926048279,0.0370370373129845,0.85042005777359,0.0,0.189304560422897,10.0833330154419,0.829344630241394,0.222222223877907,6.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.51999998092651,-0.0152897946536541,0.0,6.0,0.0,-0.00233003846369684,1.79999995231628,0.0,0.0,0.0,452.600219726562,0.0,7.0,4.0,480.79052734375,0.0,0.577350258827209,0.0,-0.00136178592219949,564.630737304688,0.0,-0.0231314580887556,375.508026123047,0.0,62.0,0.0,101.468994140625,0.0,0.81649661064148,0.0,0.400000005960464,0.760079681873322,0.0,0.0,0.0,1.13807117938995,0.0,0.333333343267441,0.0,0.436435788869858,2.0,0.0,0.0,5.57718801498413,0.344206035137177,58.0,0.551628649234772,0.0277777779847383,2.95526051521301,0.499412149190903,36.0,0.0629940778017044,88.0199966430664,0.0,2.30930733680725,23.4255065917969,0.0,1.30749583244324,5.98312759399414,0.0,0.0,11.9034748077393,0.0,0.681525647640228,3.78769373893738,0.59917026758194,3.3650438785553,17.8069496154785,0.0,0.0,0.125988155603409,2.30453038215637,0.0,14.8069496154785,0.0,0.0,0.0,3.30192732810974,1.4267463684082,0.0,5.90347480773926,0.0,0.666666686534882,5.65685415267944,1.30473780632019,0.0833333358168602,0.377964466810226,0.0,0.0509229935705662,6.125,0.333333343267441,0.16666667163372,2.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,2.22222232818604,-0.111502200365067,0.0,0.0,0.00510204071179032,-0.1672533005476,3.0,0.0,0.0,0.0,55.0831069946289,0.0,4.0,0.0,52.2674255371094,0.0,0.666666686534882,0.0,0.111502200365067,53.1347694396973,0.0,0.0,28.408899307251,0.333333343267441,29.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0539949238300323,0.0,0.0,0.0,2.5118579864502,0.0,24.0,0.515426516532898,0.0,1.0059289932251,0.0,22.0,0.0,5.03999996185303,0.0,0.520821630954742,12.0081768035889,0.0,0.142857149243355,5.154700756073,0.0,0.0,7.32714033126831,2.0,0.0,2.64273452758789,0.0,2.48803377151489,11.3312282562256,0.0,0.0,0.0,1.33333337306976,0.0,10.0081768035889,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0714285746216774,0.0,0.3345066010952,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,10.87109375,-0.17776820063591,1.09547412395477,6.0,0.225261896848679,0.0595415756106377,8.79238796234131,0.0,0.0,3.0,1637.86596679688,1.0,31.0,0.0,1798.31701660156,0.0,2.38962864875793,1.0,-0.0149074355140328,2320.2080078125,0.20412415266037,-0.0144465304911137,2240.19482421875,0.367851138114929,1709.0,0.0,1857.11157226562,0.0,3.59375286102295,4.0,0.466666668653488,5.07159423828125,0.0,2.0915675163269,5.0,5.3940372467041,11.431601524353,1.97008371353149,6.3576922416687,2.29137563705444,0.0,0.0,0.0,16.1090259552002,3.15134692192078,569.0,0.688793659210205,0.0441941730678082,8.75565433502197,3.1732976436615,112.0,0.158098042011261,2584.02001953125,0.0,7.28530263900757,25.5489387512207,0.5,4.46549701690674,18.1649265289307,0.0,6.0,24.9962768554688,1.0,2.9908652305603,11.2200508117676,1.62169170379639,10.5079345703125,33.7707443237305,7.0,0.0,1.20536088943481,7.01395225524902,26.2999992370605,31.6641845703125,0.0,0.37843519449234,0.0,10.9012756347656,5.15379476547241,0.0,27.9962768554688,6.0,0.875,12.6900701522827,3.14590311050415,0.0589255653321743,1.62271893024445,0.176776692271233,0.283362030982971,22.0416660308838,2.64973950386047,0.218443363904953,0.0
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,7.85204076766968,-0.0354328788816929,1.64876699447632,10.0,0.090175561606884,-0.0208534728735685,4.25,0.0,0.0,2.0,1395.02160644531,0.0,30.0,8.0,1598.05151367188,0.0,1.18284916877747,0.0,-0.00503200432285666,2143.703125,0.0,-0.00484115490689874,2271.841796875,0.191638320684433,814.0,0.0,2004.98266601562,0.0,2.7227041721344,2.0,0.454545468091965,4.2030177116394,0.0,0.200000002980232,2.0,5.70888519287109,4.84388399124146,5.00828838348389,3.15561699867249,1.16005635261536,4.0,0.0,0.0,11.9274425506592,1.74711382389069,340.0,0.878959596157074,0.0555555559694767,6.96126842498779,2.00142669677734,98.0,0.0526229776442051,1301.02001953125,0.090909093618393,4.75796175003052,21.5489387512207,0.0,3.50291633605957,14.5351696014404,2.0,2.0,21.6641845703125,0.0,2.50871586799622,9.65139675140381,1.6406888961792,8.18410968780518,29.3283672332764,2.0,0.0,0.743891835212708,6.82477712631226,40.4599990844727,31.3283672332764,0.0,0.425686538219452,0.0,12.1977014541626,5.39936637878418,0.0,28.6641845703125,0.0,0.833333313465118,21.1690063476562,4.36243915557861,0.16666667163372,0.492514550685883,0.0,0.112795472145081,16.3718814849854,2.51379179954529,0.262891709804535,0.0
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,3.1640625,-0.27748766541481,0.181443691253662,1.0,0.193225711584091,0.224535048007965,1.60000002384186,0.0,0.0,0.0,663.4755859375,1.0,15.0,0.0,754.069885253906,0.0,1.10829901695251,1.0,-0.34016889333725,1014.21484375,0.0,0.0751860663294792,822.538330078125,0.389911323785782,142.0,0.0,465.803527832031,0.0,2.43893313407898,0.0,0.400000005960464,4.13089609146118,0.0,0.0,3.0,4.53416681289673,0.0,6.33538293838501,0.0,1.25095081329346,0.0,0.0294627826660872,0.0,7.32009077072144,1.79763448238373,82.0,0.662602543830872,0.0756222903728485,3.85575366020203,1.4119508266449,54.0,0.106373578310013,86.0599975585938,0.25,3.30191802978516,36.4616661071777,1.0,1.99519336223602,8.59385776519775,1.0,0.0,18.1835803985596,1.0,1.4388974905014,5.03658103942871,0.41897264122963,4.8707537651062,34.3970108032227,2.0,0.0,0.149182513356209,3.67512702941895,46.5299987792969,34.5669479370117,0.078567422926426,0.0609925277531147,0.0,0.0,3.11997675895691,2.0,46.0954704284668,0.0,0.666666686534882,0.0,1.42437958717346,0.281063169240952,0.690595030784607,0.0,0.499897450208664,9.09090900421143,0.507867813110352,0.462506860494614,3.0
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,4.88888883590698,-0.0959643051028252,0.446383982896805,5.0,0.0356269292533398,0.0642026141285896,2.77777767181396,1.0,0.0,0.0,535.942077636719,0.0,15.0,5.0,586.662292480469,0.0,0.594819009304047,2.0,-0.0894711911678314,722.033752441406,0.0,0.0298760123550892,644.07080078125,0.232307806611061,202.0,0.0,426.329650878906,0.0,1.70677959918976,0.0,0.428571432828903,2.14343500137329,0.0,0.0,1.0,2.48146510124207,1.05421149730682,1.0,0.81649661064148,0.417923778295517,1.0,0.0,1.0,6.59767532348633,0.42943599820137,127.0,0.770447015762329,0.0320750139653683,3.41820240020752,0.397046655416489,54.0,0.0160375069826841,268.040008544922,0.25,2.27643442153931,14.2689142227173,0.0,1.43712949752808,8.97469139099121,0.0,1.0,13.5779161453247,1.0,0.804643392562866,5.75321865081787,0.461761653423309,4.64273881912231,16.9375801086426,0.0,0.0,0.155487105250359,3.93491888046265,49.7400016784668,17.7124824523926,0.0,0.0712520033121109,1.0,6.08364343643188,2.49635076522827,0.0,13.4354858398438,0.0,0.75,4.74510288238525,1.67180705070496,0.102062076330185,0.228976875543594,0.0,0.184992045164108,10.0833330154419,0.749133408069611,0.0589255653321743,0.0
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,5.10416650772095,-0.0131299579516053,1.32471287250519,8.0,0.124002821743488,0.00250134104862809,2.83111119270325,0.0,0.0,0.0,1078.5830078125,0.0,24.0,6.0,1235.54272460938,0.0,1.27614235877991,0.0,-0.00530712259933352,1686.6318359375,0.0,4.7607423766749e-05,1607.73693847656,0.416666656732559,440.0,2.0,1106.58752441406,0.0,3.11453151702881,0.0,0.444444447755814,3.48781371116638,0.0,0.142857149243355,0.0,4.9586329460144,3.06523776054382,5.26933193206787,3.78969693183899,1.2087961435318,6.0,0.0,0.0,9.61880207061768,1.19862878322601,230.0,0.761363327503204,0.0481125228106976,5.30341815948486,1.42745113372803,82.0,0.0999465584754944,849.02001953125,0.0,4.14273452758789,16.7199764251709,0.0,2.87293410301208,11.7067422866821,0.0,2.0,17.3323707580566,0.0,1.71052324771881,7.57538747787476,1.18796277046204,7.05539989471436,24.6647415161133,2.0,0.0,0.627955734729767,5.94414329528809,52.0400009155273,24.9971122741699,0.0,0.329027146100998,0.0,5.46963167190552,4.03467750549316,0.0,16.3323707580566,0.0,0.800000011920929,15.0080585479736,3.39886808395386,0.136082768440247,0.622008442878723,0.0,0.0316393189132214,12.4567470550537,2.18593811988831,0.350732952356339,0.0
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,5.10416650772095,-0.181241571903229,1.18882620334625,0.0,0.0205692183226347,-0.102529749274254,3.02972650527954,0.0,1.0,6.0,784.321105957031,0.0,21.0,3.0,903.4619140625,0.0,1.41068363189697,2.0,0.265766769647598,1234.48657226562,0.0,-0.218448951840401,1062.43762207031,0.25,443.0,0.0,900.896728515625,0.0,2.56341147422791,0.0,0.5,3.68636012077332,0.0,0.25,0.0,4.55300283432007,1.53261888027191,3.95055055618286,3.41278743743896,0.610212504863739,5.0,0.0340206921100616,0.0,8.79843616485596,0.813741445541382,212.0,,0.0466586165130138,4.62946462631226,0.76761931180954,82.0,0.071328766644001,436.059997558594,0.5,3.36930751800537,19.4033718109131,0.666666686534882,1.97442638874054,11.7067422866821,0.0,2.0,19.6020431518555,0.0,1.382115483284,7.55855083465576,0.705025732517242,7.25475883483887,28.5116806030273,4.0,0.5,0.401874363422394,5.33819723129272,84.7399978637695,25.3171653747559,0.117851130664349,0.175146132707596,0.400000005960464,0.965489387512207,4.48048782348633,0.0,22.1558494567871,0.0,1.0,6.12046384811401,3.06155180931091,0.20412415266037,0.457096874713898,0.0,0.378622680902481,12.4567470550537,2.23499155044556,0.446958005428314,0.0
+InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,10.0799999237061,-0.495826661586761,2.50132727622986,2.0,0.592445373535156,-0.0725586116313934,5.25777769088745,1.0,0.0,4.0,1837.95202636719,3.0,50.0,0.0,2154.55126953125,0.531329274177551,3.27943897247314,2.0,-0.0712261125445366,3113.5244140625,0.333333343267441,0.242607608437538,3082.201171875,2.00703620910645,2337.0,0.0,2692.6142578125,0.0,8.18569850921631,4.0,0.5,12.3069381713867,0.0,2.13618779182434,4.0,14.1611413955688,5.05275774002075,5.91002893447876,7.52207231521606,3.41617727279663,0.0,0.127240225672722,0.0,18.0980606079102,4.41437005996704,634.0,0.63857227563858,0.225366085767746,9.88547706604004,4.11309099197388,150.0,0.301487296819687,3157.080078125,1.04591155052185,8.20239734649658,34.7812728881836,2.60954189300537,5.98341417312622,21.9827632904053,2.0,6.0,33.8194770812988,2.0,3.81712508201599,13.4667816162109,2.01912689208984,12.9311943054199,52.1950569152832,8.0,0.0,1.18251872062683,10.9856805801392,105.529998779297,60.7914581298828,0.19245009124279,0.788366436958313,0.0,4.49389934539795,7.80118894577026,3.0,57.5659294128418,2.0,1.0,11.9873542785645,4.67315101623535,0.383276641368866,1.71761679649353,0.144078254699707,1.01156651973724,25.2622222900391,3.21163606643677,0.594116032123566,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,6.50887584686279,-0.0807284787297249,0.272165536880493,1.0,0.167705103754997,0.0329166315495968,5.32544374465942,1.0,0.0,0.0,1025.51806640625,0.0,13.0,0.0,1062.30139160156,0.0,0.810617208480835,0.0,-0.0232883598655462,1200.66345214844,0.0,-0.0205881763249636,1105.21606445312,0.117851130664349,224.0,0.0,844.357788085938,0.0,1.40652620792389,3.0,0.428571432828903,1.65096294879913,0.0,0.516459047794342,2.0,1.36094164848328,3.06562209129333,0.333333343267441,1.81712055206299,1.55616307258606,0.0,0.0,0.0,9.85902404785156,1.85827910900116,120.0,0.84084701538086,0.0,5.6350998878479,1.70772552490234,48.0,0.0,493.040008544922,0.0,4.38782167434692,32.3282470703125,0.0,3.27570009231567,9.56047821044922,0.0,2.0,18.4596481323242,1.0,2.03264260292053,5.61259078979492,1.07721483707428,4.52505731582642,29.260311126709,5.0,0.0,0.389019966125488,3.05285143852234,60.6300010681152,30.0654010772705,0.0,0.252089321613312,0.0,0.94494080543518,1.92534029483795,0.0,21.4668483734131,0.0,0.75,2.48111128807068,0.897568464279175,0.0,0.730686962604523,0.0,0.125866040587425,12.0,0.40824830532074,0.0,1.0
+InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,7.30246925354004,-0.103478603065014,0.731604814529419,3.0,0.0240562614053488,0.0247149765491486,5.03999996185303,1.0,0.0,2.0,686.734924316406,0.0,17.0,4.0,736.872253417969,0.0,0.6910440325737,2.0,-0.0802186280488968,871.972351074219,0.0,0.0280497316271067,786.38525390625,0.117851130664349,434.0,0.0,596.675659179688,0.0,1.513019323349,3.0,0.5,1.67341959476471,0.0,0.0,1.0,1.74270904064178,1.38399720191956,1.0,0.365148365497589,0.470425963401794,1.0,0.0,1.0,8.58885860443115,0.456942588090897,231.0,0.77712881565094,0.0248451996594667,4.71410799026489,0.395342200994492,66.0,0.0124225998297334,574.049987792969,0.142857149243355,3.23133563995361,17.6289024353027,0.0,2.00845623016357,11.0960121154785,0.0,1.0,16.9102878570557,2.0,1.18130207061768,7.23638200759888,0.678420424461365,5.81969785690308,20.0485763549805,1.0,0.125,0.331809222698212,4.50788068771362,62.6300010681152,19.3252010345459,0.0,0.181962057948112,0.755928933620453,7.29830408096313,2.93131685256958,0.0,15.0482978820801,0.0,1.0,6.55071020126343,2.04615592956543,0.102062076330185,0.296923458576202,0.0,0.266263484954834,13.0666666030884,1.13496792316437,0.0589255653321743,0.0
+InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,8.39273357391357,-0.510808706283569,2.00903558731079,0.0,0.0205692183226347,-0.192745238542557,4.9886622428894,2.0,1.0,4.0,1122.14208984375,2.0,29.0,2.0,1290.88732910156,0.408528983592987,1.51474142074585,3.0,0.475537300109863,1724.99304199219,0.0,-0.177909776568413,1437.21264648438,0.284517794847488,1396.0,0.0,1259.67846679688,0.0,3.15342998504639,6.0,0.5,4.24204921722412,0.482744693756104,0.0,1.0,4.77639818191528,0.0,1.55034387111664,0.0,0.923427939414978,2.0,0.071288488805294,1.0,12.2903861999512,1.1531366109848,531.0,,0.138733416795731,7.1808762550354,1.04165661334991,118.0,0.113020822405815,1175.09997558594,0.550321221351624,5.17853832244873,29.0867671966553,1.44948661327362,3.53724527359009,16.2338409423828,0.0,0.0,29.9548606872559,1.0,2.40542578697205,11.1141939163208,1.44998145103455,10.0750560760498,41.6938323974609,7.0,0.0,0.729140222072601,8.00765419006348,,35.807933807373,0.214076176285744,0.441610813140869,1.02598559856415,8.43766212463379,6.3950834274292,1.0,30.2314853668213,1.0,1.0,8.80964183807373,4.59691095352173,0.485744595527649,0.541957318782806,0.0,0.909408450126648,17.8111991882324,3.01796126365662,0.586881160736084,0.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,3.11111116409302,0.0,0.144337564706802,6.0,0.0,0.0,1.79999995231628,0.0,0.0,0.0,387.989349365234,0.0,7.0,5.0,404.009490966797,0.0,0.20412415266037,0.0,0.0,453.287109375,0.0,0.0,327.250152587891,0.0,64.0,0.0,119.919326782227,0.0,0.492799282073975,0.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,2.00414514541626,0.0,0.5,0.179152488708496,1.0,0.0,0.0,4.67120838165283,0.174792468547821,60.0,0.864949405193329,0.0320750139653683,2.60760712623596,0.119434997439384,34.0,0.0185185186564922,200.0,0.0,1.6148077249527,8.0,0.0,1.03527474403381,5.81999111175537,0.0,0.0,8.0,1.0,0.589121699333191,3.9318516254425,0.335167527198792,2.91228413581848,9.0,0.0,0.0,0.0823979601264,2.30209517478943,0.0,7.0,0.0,0.0261891391128302,0.0,7.73231601715088,1.59538793563843,0.0,3.0,1.0,0.666666686534882,3.96540641784668,1.10517168045044,0.102062076330185,0.096225045621395,0.0,0.0,6.125,0.348461717367172,0.0721687823534012,0.0
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,5.14285707473755,-0.115468233823776,0.0,0.0,0.0,0.0761703252792358,5.0,0.0,0.0,0.0,408.538940429688,0.0,6.0,0.0,389.878051757812,0.0,0.288675129413605,0.0,-0.0414497964084148,381.724670410156,0.0,0.00137381989043206,302.373962402344,0.0,75.0,0.0,205.165328979492,1.0,0.40824830532074,2.0,0.5,0.55258584022522,0.0,0.16666667163372,1.0,0.288675129413605,1.78885436058044,0.0,0.666666686534882,0.212132036685944,0.0,0.0,1.0,6.20306777954102,0.287132024765015,61.0,0.614478528499603,0.0,3.22842192649841,0.150000005960464,28.0,0.0,305.029998779297,0.0,1.75188529491425,14.847728729248,0.0,0.94230729341507,6.40577745437622,0.0,2.0,9.33452606201172,0.0,0.663318455219269,3.80806040763855,0.111803397536278,2.68252205848694,11.9192867279053,4.0,0.5,0.0559016987681389,1.56294882297516,63.189998626709,9.67194080352783,0.0,0.0,0.0,0.25,1.12993609905243,0.0,8.67194080352783,0.0,1.0,1.0,0.288675129413605,0.0,0.150000005960464,0.0,0.146802678704262,8.0,0.144337564706802,0.0,0.0
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,3.9375,-0.112662121653557,0.0,0.0,0.0158113874495029,0.091437041759491,2.8125,1.0,0.0,0.0,233.688842773438,0.0,8.0,0.0,231.192886352539,0.0,0.5,1.0,-0.0823924243450165,247.551254272461,0.0,0.0246710982173681,202.46337890625,0.16666667163372,67.0,0.0,92.8191223144531,0.0,1.13807117938995,1.0,0.5,1.30473780632019,0.0,0.0,1.0,0.333333343267441,1.0,0.0,0.333333343267441,0.224272325634956,0.0,0.0,1.0,4.45699596405029,0.167673379182816,43.0,0.67072719335556,0.0,2.10312223434448,0.0222663599997759,30.0,0.0,140.050003051758,0.25,1.12101948261261,10.6289024353027,0.0,0.642584085464478,6.56891393661499,1.0,1.0,8.74410152435303,0.0,0.246172472834587,3.71874403953552,0.0,2.8205931186676,10.5189418792725,2.0,0.0,0.0,1.99156379699707,76.75,10.2421007156372,0.0,0.0,1.0,0.0,1.23148417472839,0.0,7.15830421447754,0.0,1.0,0.5,0.0,0.0,0.120710678398609,0.0,0.157892808318138,8.0,0.0,0.0,0.0
+InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,6.40582704544067,-0.197877764701843,2.58990573883057,8.0,0.120307885110378,-0.020996980369091,3.12244892120361,0.0,0.0,0.0,1502.44970703125,1.0,31.0,6.0,1761.67553710938,0.0,1.30274939537048,1.0,-0.0616745948791504,2485.67578125,0.0,0.134021654725075,2390.62109375,0.386082768440247,806.0,0.0,2013.11511230469,2.0,3.28299021720886,0.0,0.5,4.85782194137573,0.0,0.16666667163372,0.0,6.48925924301147,2.20206022262573,5.97347211837769,2.72542452812195,1.39629995822906,5.0,0.0360843911767006,0.0,11.6722717285156,1.65788507461548,336.0,0.83188384771347,0.105281695723534,7.0481743812561,1.82573390007019,106.0,0.139730125665665,989.059997558594,0.0,5.27617645263672,28.7566547393799,0.200000002980232,3.78441429138184,14.1125192642212,0.0,2.0,29.5572662353516,2.0,2.54605293273926,9.68587207794189,1.74097204208374,8.68543243408203,37.3574066162109,1.0,1.04004192352295,1.09463274478912,7.43196821212769,84.1800003051758,37.6894989013672,0.096225045621395,0.647281646728516,0.0,4.0464882850647,6.147864818573,1.0,34.6864929199219,0.0,1.0,12.4941129684448,4.9868631362915,0.343013048171997,0.680281639099121,0.0,0.419694006443024,14.9173555374146,3.53530144691467,0.538794755935669,0.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,5.14285707473755,-0.063737653195858,0.0,0.0,0.0,0.0357097610831261,5.0,1.0,0.0,1.0,237.010757446289,0.0,6.0,0.0,226.8486328125,0.0,0.288675129413605,1.0,-0.0688305199146271,218.666793823242,0.0,0.0510735474526882,164.978500366211,0.0,76.0,0.0,101.099388122559,0.0,0.492799282073975,3.0,0.5,0.348461717367172,0.0,0.0,0.0,0.288675129413605,1.04004192352295,0.0,0.0,0.157735019922256,0.0,0.0,1.0,4.87120962142944,0.111535504460335,63.0,0.49634775519371,0.0,2.46224331855774,0.0604902915656567,28.0,0.0,233.039993286133,0.16666667163372,1.54006576538086,10.2689142227173,0.0,0.779219269752502,6.40577745437622,1.0,1.0,8.5779161453247,0.0,0.340360075235367,3.80806040763855,0.131200969219208,2.65564846992493,8.38411331176758,2.0,0.0,0.0129099441692233,1.74740028381348,52.9000015258789,7.32864665985107,0.0,0.0,1.0,2.38110160827637,0.75670999288559,0.0,5.0517430305481,0.0,1.0,0.0,0.492799282073975,0.0,0.141421362757683,0.0,0.147763907909393,8.0,0.144337564706802,0.0,0.0
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,4.296875,-0.601608991622925,0.450523793697357,0.0,0.0750375315546989,0.486336141824722,2.25,1.0,0.0,0.0,389.048645019531,3.0,17.0,0.0,427.469512939453,0.814325273036957,0.946923434734344,1.0,-0.214201137423515,549.478698730469,0.144337564706802,-0.268513828516006,516.661315917969,0.27629292011261,190.0,0.0,330.342681884766,0.0,2.53098368644714,4.0,0.5,3.33875107765198,0.0,0.25,0.0,2.81245803833008,1.78885436058044,0.0,0.0,0.899712860584259,0.0,0.0,0.0,7.57979011535645,1.14263474941254,110.0,0.682747960090637,0.0456435456871986,4.14844751358032,0.889906346797943,56.0,0.0306339431554079,544.059997558594,0.0,2.95885109901428,21.1082782745361,1.10520946979523,2.30001139640808,9.02709770202637,0.0,2.0,22.97389793396,0.0,1.42065024375916,5.72649192810059,0.755653738975525,4.69607067108154,27.2957172393799,4.0,0.0,0.267437011003494,4.20612525939941,57.810001373291,24.3644351959229,0.0,0.145783588290215,0.0,3.30192732810974,2.62686228752136,0.0,16.4278030395508,0.0,1.0,0.0,1.65775752067566,0.102062076330185,0.345816493034363,0.0204226281493902,0.66655707359314,10.0833330154419,0.739198923110962,0.0510310381650925,0.0
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,6.25,-0.26998382806778,1.37520980834961,0.0,0.0239986199885607,-0.0687616541981697,3.48444437980652,0.0,1.0,4.0,940.749633789062,0.0,20.0,3.0,1084.03588867188,0.0,1.03745746612549,2.0,0.266496360301971,1453.76782226562,0.0,-0.261955767869949,1123.6640625,0.25,578.0,0.0,1042.0419921875,1.0,2.32489705085754,0.0,0.454545468091965,3.03617382049561,0.0,0.0,0.0,3.48097133636475,0.0,2.52506470680237,0.0,0.644113481044769,4.0,0.113077633082867,1.0,9.04774475097656,0.842595636844635,292.0,,0.111281804740429,5.20305967330933,0.737662374973297,84.0,0.113859154284,304.089996337891,0.481411129236221,3.64736795425415,27.6655807495117,0.721124768257141,2.49326467514038,12.2507123947144,1.0,0.0,24.6336917877197,0.0,1.73439431190491,8.20270824432373,0.934232831001282,7.15861511230469,34.6294898986816,2.0,1.65096366405487,0.554020643234253,5.67093706130981,144.710006713867,28.6263103485107,0.235702261328697,0.299924612045288,0.458566069602966,1.55034387111664,4.38314771652222,0.0,28.0518188476562,1.0,0.833333313465118,6.06319618225098,3.01582217216492,0.287457466125488,0.35037836432457,0.0,0.490651518106461,13.4320983886719,2.28707909584045,0.474854648113251,0.0
+InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,5.671875,-0.185910761356354,0.840018510818481,6.0,0.0,0.053479727357626,4.15224933624268,0.0,0.0,0.0,612.173522949219,1.0,14.0,4.0,660.262329101562,0.0,0.81649661064148,0.0,-0.00546349631622434,806.160461425781,0.0,-0.0180514510720968,704.952209472656,0.0,280.0,0.0,523.081359863281,1.0,1.07524120807648,1.0,0.444444447755814,1.62162148952484,0.0,0.0,1.0,1.81219387054443,1.50854408740997,0.965489387512207,0.57235711812973,0.292522490024567,2.0,0.0,0.0,7.37196969985962,0.36137717962265,171.0,0.856859564781189,0.0277777779847383,3.99487996101379,0.321113467216492,58.0,0.0252291187644005,469.040008544922,0.0,2.43099689483643,15.2689142227173,0.142857149243355,1.42805981636047,9.6817979812622,1.0,1.0,14.4948320388794,0.0,0.93787944316864,6.21954536437988,0.553022265434265,5.30497550964355,18.7955665588379,2.0,0.0,0.230938643217087,3.46798777580261,65.3399963378906,15.4948320388794,0.0,0.132687419652939,0.0,4.25141477584839,2.83077645301819,0.0,13.4948320388794,0.0,0.800000011920929,6.74402570724487,2.06282901763916,0.0833333358168602,0.207276418805122,0.0,0.281137883663177,11.0769233703613,1.10268676280975,0.117851130664349,0.0
+InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,8.29369831085205,-0.299510478973389,6.52989435195923,5.0,1.00078225135803,-0.148866072297096,3.22222232818604,0.0,0.0,9.0,2860.12353515625,2.0,71.0,0.0,3650.84497070312,0.5,3.29683494567871,2.0,0.0683135539293289,6008.17041015625,0.278838753700256,0.0495181567966938,6892.85302734375,1.59919655323029,2570.0,0.0,6327.033203125,0.0,9.07065677642822,8.0,0.466666668653488,17.7277679443359,0.0,0.360562384128571,3.0,28.1064052581787,6.27754020690918,10.2642030715942,5.5061936378479,5.95402526855469,0.0,0.0867033451795578,0.0,19.3804264068604,10.7455549240112,762.0,0.880093038082123,0.384256362915039,12.3069734573364,15.4995212554932,188.0,0.926156997680664,4192.06005859375,0.858639419078827,11.0787210464478,36.6468124389648,1.48225665092468,9.6403522491455,22.8885402679443,2.0,3.0,38.6567344665527,0.0,8.25800037384033,15.2075281143188,6.47380352020264,14.7850160598755,63.423755645752,5.0,0.0,4.84951257705688,13.5930318832397,,78.5265960693359,0.142258897423744,3.65960550308228,0.0,10.9696893692017,12.3924255371094,6.0,81.5191421508789,3.0,0.875,25.1329002380371,10.5872917175293,0.605919063091278,2.25624179840088,0.214858189225197,0.768288135528564,23.7283954620361,8.17338466644287,1.60370373725891,0.0
+InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,7.48611116409302,-0.145044833421707,2.62289619445801,9.0,0.180415511131287,-0.139843344688416,4.15879011154175,0.0,0.0,3.0,1568.2294921875,1.0,37.0,8.0,1840.39624023438,0.0,2.14877486228943,1.0,0.148508116602898,2586.29077148438,0.20412415266037,-0.01019536703825,2593.58520507812,0.888561725616455,1264.0,0.0,2162.2861328125,0.0,4.8323769569397,3.0,0.5,5.68255567550659,0.0,0.5,1.0,7.62213659286499,3.04000782966614,4.67604637145996,2.34095144271851,1.84704899787903,4.0,0.0,0.0,13.5811824798584,2.30468845367432,463.0,0.87985748052597,0.106586590409279,8.07384872436523,2.7332706451416,122.0,0.147498190402985,1703.03002929688,0.5,6.63018846511841,25.3234062194824,0.666666686534882,4.53993988037109,16.4493827819824,1.0,2.0,26.3283672332764,1.0,3.20663666725159,10.9711637496948,2.37744426727295,10.4313611984253,39.0991134643555,2.0,0.0,1.32212722301483,8.50482082366943,46.5299987792969,40.5414886474609,0.0,0.8866206407547,0.0,16.3161487579346,6.37375259399414,1.0,31.9962768554688,0.0,1.0,20.8120422363281,5.43456125259399,0.234708055853844,1.1556156873703,0.102062076330185,0.350529223680496,17.8111991882324,3.42893862724304,0.349584937095642,0.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,5.36507940292358,-0.0137823885306716,1.06531405448914,12.0,0.0,-0.00323288724757731,3.5,0.0,0.0,0.0,1104.96435546875,0.0,18.0,8.0,1239.86193847656,0.0,0.98559856414795,0.0,-0.00263429433107376,1581.14050292969,0.0,-0.016160037368536,1375.40869140625,0.0,404.0,2.0,951.536987304688,0.0,1.62954914569855,0.0,0.5,1.96420383453369,0.0,0.0,0.0,2.76322031021118,0.0,1.53261888027191,0.0,0.897750914096832,4.0,0.0,0.0,8.99824714660645,1.01845073699951,240.0,0.507976531982422,0.0555555559694767,5.44482946395874,1.23275125026703,74.0,0.100116394460201,574.030029296875,0.0,4.38706636428833,21.847728729248,0.0,3.01163721084595,10.6733617782593,0.0,0.0,19.6719417572021,0.0,2.02431726455688,7.23718357086182,1.59137761592865,6.48749780654907,28.3438816070557,0.0,0.0,0.807720065116882,4.93752384185791,77.3399963378906,25.3438816070557,0.0,0.476289659738541,0.0,8.69190216064453,3.60103964805603,0.0,15.6719408035278,0.0,1.0,12.3619976043701,3.21497464179993,0.16666667163372,0.600698351860046,0.0,0.0403576269745827,11.484375,1.65425360202789,0.284517794847488,0.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,4.02216053009033,-0.269063860177994,1.22914946079254,6.0,0.0387340895831585,0.0828628167510033,1.91999995708466,0.0,0.0,1.0,673.000671386719,2.0,17.0,3.0,770.127380371094,0.5,0.735702276229858,0.0,0.0217187218368053,1032.09631347656,0.0,-0.0648484751582146,884.0751953125,0.201184466481209,241.0,0.0,593.815002441406,0.0,1.98881256580353,1.0,0.428571432828903,2.75419497489929,0.0,0.0,0.0,3.0659646987915,1.41036784648895,2.94168281555176,1.09204828739166,0.603998422622681,3.0,0.0294627826660872,0.0,7.06467485427856,0.697288453578949,151.0,0.493434458971024,0.0580769516527653,4.01208829879761,0.635595858097076,66.0,0.061677772551775,420.029998779297,0.0,2.79323816299438,15.3234071731567,0.365148365497589,1.96140730381012,9.25914859771729,1.0,0.0,15.6604595184326,1.0,1.23318195343018,6.30886173248291,0.724303960800171,5.40972709655762,21.7670211791992,0.0,0.0,0.392604529857635,4.77893209457397,38.689998626709,19.3246440887451,0.117851130664349,0.21534937620163,0.0,3.41278743743896,3.5890052318573,1.0,13.6604595184326,1.0,0.75,9.72190475463867,2.52724933624268,0.234708055853844,0.288611769676208,0.0,0.38530245423317,9.55102062225342,1.75920295715332,0.301472395658493,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,2.22222232818604,-0.0437007546424866,0.0,3.0,0.0,0.000813454913441092,1.33333337306976,0.0,0.0,0.0,211.321029663086,0.0,3.0,5.0,211.235198974609,0.0,0.0,0.0,0.00331744039431214,211.081634521484,0.0,0.0,105.502426147461,0.0,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.33396482467651,0.0,36.0,0.445632696151733,0.0286887660622597,1.84973108768463,0.0,24.0,0.0,91.0100021362305,0.0,1.02456390857697,6.35998821258545,0.0,0.566487431526184,4.24264049530029,0.0,0.0,6.33237028121948,2.0,0.312602013349533,3.0,0.172132596373558,2.12132024765015,6.33237028121948,0.0,0.0,0.0,1.5,12.8900003433228,3.16618514060974,0.0,0.0,0.0,6.08364343643188,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.75,0.125,0.0,0.0,0.0791397169232368,4.16666650772095,0.0,0.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,3.40828394889832,-0.00296586193144321,0.240562617778778,5.0,0.0480260848999023,-0.0134109333157539,1.99111115932465,0.0,1.0,0.0,416.365631103516,0.0,12.0,4.0,455.863525390625,0.0,0.705118358135223,2.0,-0.00380472932010889,567.701110839844,0.0,-0.00809740088880062,467.438720703125,0.232307806611061,114.0,0.0,224.225357055664,0.0,1.49826681613922,0.0,0.400000005960464,2.17455840110779,0.0,0.0,0.0,2.13370633125305,1.3731781244278,1.0,1.41421353816986,0.463156819343567,2.0,0.0,0.0,5.57311105728149,0.491504997014999,76.0,0.567712366580963,0.0277777779847383,2.91610550880432,0.390184938907623,46.0,0.0402003787457943,199.029998779297,0.5,2.04359650611877,11.9089260101318,0.0,1.31215047836304,7.56047773361206,0.0,1.0,11.2731170654297,0.0,0.768270313739777,4.71521425247192,0.382261961698532,4.16961240768433,14.7710237503052,1.0,0.0,0.118254981935024,3.03412985801697,34.1399993896484,13.8269233703613,0.0,0.0327086187899113,0.0,3.96540641784668,2.33534574508667,0.0,10.1587371826172,0.0,0.666666686534882,4.29827976226807,1.34171581268311,0.0833333358168602,0.246155083179474,0.0,0.0564448907971382,8.10000038146973,0.565641164779663,0.131445854902267,0.0
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,1.33333337306976,-0.073228694498539,0.0,0.0,0.0,0.0244095642119646,,0.0,0.0,0.0,347.385314941406,0.0,0.0,0.0,296.05615234375,0.0,0.577350258827209,0.0,0.0,204.55891418457,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.46923351287842,0.0,9.0,0.514211237430573,0.0,3.40168023109436,0.0,12.0,0.0,4.03000020980835,0.0,6.68076753616333,133.774276733398,0.0,0.0,3.5773503780365,0.0,0.0,19.9580268859863,0.0,0.0,1.73205077648163,0.0,1.73205077648163,132.774276733398,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,4.37358903884888,0.0,0.0976382568478584,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,1.5,-0.162889316678047,0.0,0.0,0.0,0.111723847687244,1.1851851940155,0.0,0.0,1.0,355.687530517578,1.0,4.0,0.0,378.366729736328,0.0,1.20710682868958,2.0,-0.0864193812012672,506.468109130859,0.25,0.0,164.179504394531,0.0,39.0,0.0,0.0,0.0,1.20710682868958,3.0,0.333333343267441,1.45710682868958,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.403014659881592,0.0,0.125156536698341,0.0,4.21317529678345,0.446163654327393,34.0,0.364775598049164,0.102189891040325,2.96380305290222,0.0834376960992813,34.0,0.0208594240248203,127.040000915527,0.5,2.42603993415833,15.4511604309082,1.0,1.5402774810791,5.3284273147583,0.0,0.0,16.6710758209229,0.0,1.02061414718628,3.20710682868958,0.20437978208065,3.37132024765015,16.9913463592529,2.0,0.0,0.0,1.95710682868958,,5.32836771011353,0.125,0.0,0.0,2.38110160827637,1.33210682868958,0.0,0.0,0.0,0.5,0.0,0.5,0.25,0.365569025278091,0.0417188480496407,0.27516970038414,5.14285707473755,0.0,0.125,0.0
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,5.02422142028809,-0.13157656788826,0.638022303581238,7.0,0.0166666675359011,-0.0491743870079517,3.70370364189148,0.0,0.0,0.0,593.827270507812,0.0,15.0,3.0,652.186828613281,0.0,1.08377695083618,1.0,0.0268169119954109,816.09326171875,0.0,0.0216596145182848,706.653442382812,0.16666667163372,270.0,0.0,450.573394775391,0.0,1.8026887178421,0.0,0.5,1.80753147602081,0.0,0.0,1.0,2.51422595977783,0.0,2.10257887840271,0.0,0.391465961933136,3.0,0.0,0.0,6.63664054870605,0.371276557445526,157.0,0.731381952762604,0.0240562614053488,3.52366209030151,0.387579053640366,60.0,0.0354054644703865,285.040008544922,1.16340255737305,2.41972279548645,16.0978755950928,0.0,1.4178307056427,9.8449354171753,3.0,0.0,14.3283681869507,1.0,0.811644434928894,6.09222412109375,0.520403027534485,5.60484266281128,19.7670211791992,0.0,0.0,0.213545233011246,3.85904479026794,77.7600021362305,17.7670211791992,0.0,0.0839137211441994,0.0,4.55655384063721,2.49027848243713,0.0,11.6604595184326,2.0,1.0,9.3907413482666,2.07856464385986,0.0680413842201233,0.27802911400795,0.0,0.318831235170364,11.0769233703613,1.142218708992,0.184195280075073,0.0
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,3.1640625,-0.0841917917132378,0.291666656732559,5.0,0.15211795270443,0.00404110085219145,2.21453285217285,0.0,0.0,0.0,761.375793457031,0.0,14.0,4.0,843.058532714844,0.0,1.71957874298096,2.0,0.00722408667206764,1152.40539550781,0.288675129413605,-0.0117917191237211,942.433166503906,0.436886727809906,144.0,1.0,599.794250488281,0.0,2.20162796974182,0.0,0.400000005960464,3.56146049499512,0.0,0.0,0.0,3.7814040184021,1.3731781244278,1.0,1.41421353816986,1.03398418426514,2.0,0.0,0.0,6.57035779953003,1.31968402862549,85.0,0.643417239189148,0.0277777779847383,3.96952366828918,1.09015297889709,54.0,0.0518641658127308,290.040008544922,0.5,3.17026138305664,19.036678314209,0.0,2.00207042694092,8.48312759399414,0.0,1.0,19.8960475921631,0.0,1.31685650348663,5.01585531234741,0.57724392414093,5.23425960540771,22.0513401031494,1.0,0.0,0.229023486375809,3.22385358810425,68.5400009155273,20.670093536377,0.0,0.0912318602204323,0.0,3.96540641784668,2.60283207893372,0.0,15.1608924865723,0.0,0.666666686534882,4.29827976226807,1.44946920871735,0.0833333358168602,0.629570722579956,0.0417188480496407,0.169199109077454,9.09090900421143,0.643283069133759,0.125,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,5.91499996185303,-0.00834529846906662,1.10703253746033,12.0,0.0,-0.0181333404034376,3.5,0.0,0.0,0.0,813.424011230469,0.0,18.0,9.0,907.79736328125,0.0,0.61237245798111,1.0,-0.00537424627691507,1140.24304199219,0.0,-0.0232508424669504,998.515747070312,0.0,408.0,0.0,713.195434570312,1.0,1.30585181713104,0.0,0.5,1.79898548126221,0.0,0.0,0.0,2.14255714416504,0.0,0.965489387512207,0.0,0.392278760671616,3.0,0.0,1.0,8.05161476135254,0.454688489437103,240.0,0.916371881961823,0.0598527938127518,4.63823175430298,0.462386935949326,72.0,0.0423489958047867,466.029998779297,0.0,3.12918663024902,16.4944458007812,0.0,2.03517818450928,10.5102252960205,0.0,0.0,17.0520210266113,0.0,1.29377436637878,7.38134145736694,0.855744063854218,6.0347375869751,21.3292026519775,0.0,0.200000002980232,0.347172290086746,4.93508815765381,41.4599990844727,19.6612949371338,0.0,0.18889881670475,0.0,11.3306121826172,3.76968121528625,0.0,14.1627397537231,0.0,1.0,10.1704950332642,3.02161502838135,0.185395404696465,0.241202265024185,0.0,0.073395237326622,11.484375,1.68752896785736,0.19001992046833,0.0
+InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,5.18559551239014,-0.272973328828812,0.485082000494003,0.0,0.11761175096035,0.100071474909782,2.53439998626709,2.0,0.0,1.0,736.0771484375,0.0,20.0,0.0,841.888000488281,0.0,0.95430064201355,1.0,-0.01543696410954,1151.95495605469,0.0,0.019749078899622,1043.10559082031,0.298720806837082,290.0,0.0,845.218017578125,1.0,2.49289393424988,1.0,0.428571432828903,4.02668571472168,0.333333343267441,0.56462162733078,1.0,5.20361995697021,0.877205312252045,2.38110160827637,3.22147059440613,1.07209658622742,0.0,0.0527046285569668,2.0,8.50612354278564,1.40965557098389,145.0,0.789192676544189,0.102627165615559,4.26829099655151,1.46473157405853,66.0,0.119389027357101,659.070007324219,0.16666667163372,3.24603772163391,17.3488788604736,0.0,2.34876751899719,10.7151784896851,1.0,3.0,16.7412128448486,1.0,1.54638803005219,6.61259078979492,0.87148255109787,5.56690359115601,22.3222961425781,1.0,0.766309440135956,0.347991019487381,4.78266382217407,83.0800018310547,24.1250953674316,0.096225045621395,0.0968829467892647,2.49804949760437,0.0,3.48384523391724,2.0,23.8999347686768,0.0,0.75,1.31037068367004,2.33338594436646,0.207336157560349,0.504850447177887,0.0,0.391011476516724,12.0714282989502,1.23774707317352,0.332864671945572,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,3.0,-0.0165898129343987,0.0,0.0,0.0,-0.0331796258687973,4.0,0.0,0.0,0.0,231.67333984375,0.0,1.0,0.0,184.801040649414,0.0,0.0,0.0,0.0165898129343987,111.886520385742,0.0,0.0,42.9221534729004,0.0,10.0,0.0,0.0,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.34213542938232,0.0,14.0,0.653962552547455,0.0,3.27746033668518,0.0,10.0,0.0,37.0200004577637,0.0,1.96396100521088,90.5161819458008,0.0,1.92857146263123,3.41421365737915,0.0,0.0,14.3053512573242,0.0,0.0,1.91421353816986,0.0,1.0,13.3053512573242,2.0,0.0,0.0,0.5,0.0,44.2580909729004,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,4.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.20000004768372,-0.0248940158635378,0.0,0.0,0.0,-0.0746820494532585,3.0,0.0,0.0,1.0,310.086273193359,0.0,4.0,0.0,289.183959960938,0.0,0.288675129413605,0.0,-3.46944695195361e-18,263.730133056641,0.0,0.0248940158635378,160.229598999023,0.0,31.0,0.0,32.0823135375977,0.0,0.577350258827209,2.0,0.5,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.742307484149933,0.0,0.0,0.0,5.39324426651001,0.420848786830902,29.0,0.602641463279724,0.0,3.07471776008606,0.0,20.0,0.0,70.0299987792969,0.0,2.14031529426575,29.1382598876953,0.0,1.70443499088287,4.99156379699707,0.0,0.0,10.8552122116089,0.0,0.371153742074966,2.80806040763855,0.0,1.92166829109192,12.8069496154785,2.0,0.0,0.0,1.39384686946869,0.0,23.3289813995361,0.0,0.0,0.0,0.5,0.288675129413605,1.0,8.71275329589844,0.0,1.0,2.0,0.0,0.0,0.327326834201813,0.0,0.149364098906517,6.0,0.0,0.0,3.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,3.59999990463257,-0.144942864775658,0.518728733062744,6.0,0.0,-0.0865999087691307,2.5,0.0,0.0,1.0,466.648834228516,2.0,10.0,5.0,513.386840820312,0.333333343267441,0.40824830532074,0.0,0.081031359732151,542.556518554688,0.0,-0.00725120911374688,442.55859375,0.0,173.0,0.0,295.777954101562,0.0,0.577350258827209,2.0,0.428571432828903,0.676977038383484,0.0,0.0,0.0,0.786566078662872,0.0,0.333333343267441,0.0,0.174792468547821,1.0,0.0,0.0,6.19481182098389,0.175430983304977,134.0,0.773872077465057,0.0561312772333622,3.74435687065125,0.175288170576096,54.0,0.0408723466098309,374.019989013672,0.0,2.57939863204956,12.5489377975464,0.0,1.41479992866516,7.51866149902344,0.0,0.0,13.3283681869507,0.0,0.802116632461548,5.44948959350586,0.504359722137451,4.52476167678833,13.3283681869507,2.0,0.0,0.207858890295029,3.11615633964539,21.7600002288818,11.7707452774048,0.0,0.104887083172798,0.0,7.72895765304565,2.23589444160461,1.0,7.66418409347534,0.0,0.75,5.79553556442261,1.68728744983673,0.185395404696465,0.185892507433891,0.0,0.332309752702713,7.63888883590698,0.877930760383606,0.19001992046833,0.0
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,4.13265323638916,-0.158298835158348,0.260491460561752,2.0,0.0,0.106770150363445,2.84444451332092,0.0,0.0,2.0,607.968994140625,0.0,12.0,1.0,654.817016601562,0.0,0.78147441148758,0.0,-0.0777667835354805,804.480102539062,0.0,0.0244564302265644,685.703125,0.0,158.0,0.0,479.592437744141,0.0,1.04670643806458,2.0,0.5,2.01430463790894,0.0,0.0,0.0,2.10376572608948,1.5,1.5,0.711378633975983,0.347735911607742,3.0,0.0,0.0,7.17484521865845,0.562226474285126,103.0,0.727985620498657,0.0144337564706802,3.92686486244202,0.506179809570312,50.0,0.0360260978341103,331.040008544922,0.0,2.66748070716858,18.6221981048584,0.0,1.46000862121582,8.26758480072021,1.0,1.0,13.666618347168,1.0,1.08458745479584,5.21954536437988,0.531938850879669,4.57215070724487,19.9710292816162,1.0,0.5,0.323128581047058,2.9730658531189,84.8099975585938,16.5023097991943,0.0,0.0703119933605194,0.0,1.65096366405487,2.75758361816406,0.0,17.113899230957,0.0,1.0,4.24583578109741,1.56730246543884,0.0680413842201233,0.283186197280884,0.0,0.214425042271614,9.09090900421143,1.09929239749908,0.184195280075073,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,3.40828394889832,-0.0904800891876221,0.144337564706802,5.0,0.0196418557316065,-0.0292728636413813,1.99111115932465,0.0,0.0,0.0,493.043334960938,1.0,12.0,3.0,535.8583984375,0.0,0.6910440325737,0.0,0.0512384288012981,677.41455078125,0.0,-0.00884069968014956,567.162963867188,0.117851130664349,116.0,1.0,275.319580078125,0.0,1.40924251079559,0.0,0.5,1.94750583171844,0.0,0.16666667163372,0.0,2.06838130950928,2.0800838470459,1.65096366405487,2.24957680702209,0.464345902204514,3.0,0.0,0.0,6.21764945983887,0.529958724975586,84.0,0.765669405460358,0.0240562614053488,3.1390814781189,0.466113746166229,46.0,0.0477660782635212,351.019989013672,0.0,2.24540448188782,11.1344566345215,0.0,1.3852037191391,7.56047773361206,0.0,2.0,10.8303689956665,0.0,0.853774070739746,4.73638200759888,0.443124085664749,4.06383609771729,13.9965543746948,1.0,0.0,0.219724088907242,3.13352584838867,35.25,13.5500202178955,0.0,0.0253119710832834,0.0,1.65096366405487,2.33458280563354,0.0,7.83064794540405,0.0,1.0,5.85380077362061,1.39430165290833,0.0680413842201233,0.308925569057465,0.0,0.1712396889925,8.10000038146973,0.830066502094269,0.184195280075073,0.0
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,6.50887584686279,-0.0882842466235161,0.136082768440247,0.0,0.0176776703447104,0.0963400676846504,5.32544374465942,1.0,1.0,1.0,402.640899658203,0.0,13.0,0.0,417.653106689453,0.0,0.810617208480835,3.0,-0.135909050703049,473.449920654297,0.0,0.073542520403862,444.263092041016,0.117851130664349,217.0,0.0,357.695343017578,1.0,1.2741539478302,2.0,0.428571432828903,1.91036438941956,0.333333343267441,0.0,1.0,1.83604872226715,1.41421353816986,0.0,0.25,0.257740557193756,0.0,0.0,1.0,6.48059940338135,0.270169079303741,116.0,0.619962453842163,0.0,3.21827077865601,0.210943922400475,48.0,0.0,268.079986572266,0.721124768257141,1.92231166362762,16.123348236084,0.0,0.989272713661194,9.56047821044922,0.0,1.0,14.0451154708862,0.0,0.549440860748291,5.61259078979492,0.233881875872612,4.56383609771729,17.179573059082,2.0,0.333333343267441,0.0528659746050835,2.83177065849304,102.690002441406,16.4330615997314,0.0,0.020412415266037,2.37841415405273,1.0,2.19782185554504,0.0,17.6776180267334,0.0,0.75,0.81649661064148,1.03780853748322,0.0,0.163880184292793,0.0,0.153768226504326,12.0,0.396574229001999,0.0,0.0
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,4.83950614929199,-0.112797528505325,0.0,0.0,0.0158113874495029,0.0917201563715935,3.55555558204651,1.0,0.0,1.0,293.121551513672,0.0,9.0,0.0,292.02001953125,0.0,0.5,1.0,-0.083023726940155,312.041687011719,0.0,0.0258188657462597,269.118988037109,0.16666667163372,96.0,0.0,170.500854492188,0.0,1.08925569057465,2.0,0.400000005960464,1.20710682868958,0.0,0.0,1.0,0.804737865924835,1.41421353816986,0.0,0.25,0.203561648726463,0.0,0.0,1.0,5.16410255432129,0.179245501756668,63.0,0.546090662479401,0.0,2.60312223434448,0.110408402979374,34.0,0.0,217.050003051758,0.25,1.52839851379395,11.6289024353027,0.0,0.778459012508392,7.27602100372314,1.0,1.0,9.74410152435303,0.0,0.397199749946594,4.21874380111694,0.146726533770561,3.20102000236511,11.5189418792725,2.0,0.0,0.0,2.12665247917175,76.75,11.4082860946655,0.0,0.0,1.0,1.0,1.37965285778046,0.0,9.32448959350586,0.0,0.666666686534882,0.81649661064148,0.537457466125488,0.0,0.120710678398609,0.0,0.157817736268044,9.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,4.24489784240723,-0.0806781351566315,0.939397633075714,6.0,0.141617596149445,-0.0755513608455658,2.02040815353394,2.0,0.0,2.0,858.290710449219,0.0,20.0,5.0,996.012573242188,0.0,0.941632390022278,1.0,0.0758760347962379,1381.72375488281,0.0,-0.0339971259236336,1212.3017578125,0.334355771541595,284.0,0.0,883.114440917969,0.0,2.41709804534912,1.0,0.428571432828903,4.08954620361328,1.0,0.333333343267441,1.0,5.36087369918823,2.60638952255249,1.31037068367004,2.44948983192444,1.11554861068726,1.0,0.040824830532074,0.0,8.47388362884521,1.42955577373505,161.0,0.735041797161102,0.150803759694099,4.80658578872681,1.57147467136383,72.0,0.161230936646461,659.030029296875,0.0,3.66790556907654,15.4944448471069,0.0,2.66039371490479,10.1293916702271,0.0,2.0,16.3568210601807,1.0,1.7396684885025,6.69837713241577,1.02240478992462,6.024827003479,23.3812255859375,1.0,0.0,0.450016915798187,5.09948778152466,23.5499992370605,22.0485763549805,0.078567422926426,0.23628006875515,0.0,6.40992593765259,4.26877164840698,1.0,17.8269233703613,0.0,0.75,6.64172744750977,2.95054340362549,0.383125245571136,0.48712956905365,0.0,0.227519884705544,10.5155553817749,1.43420565128326,0.494860619306564,0.0
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,10.222222328186,-0.298069924116135,2.03636264801025,4.0,0.104443646967411,0.0763043835759163,6.68244552612305,0.0,0.0,1.0,1750.42810058594,0.0,33.0,3.0,1975.638671875,0.0,1.58041763305664,0.0,-0.0740996673703194,2582.20556640625,0.0,-0.0252956040203571,2561.267578125,0.232307806611061,1525.0,0.0,2231.0625,2.0,3.09129285812378,4.0,0.5,4.48162126541138,0.0,0.333333343267441,2.0,5.8220682144165,2.4551637172699,6.06963872909546,3.82938742637634,1.62367284297943,3.0,0.0,2.0,15.3626708984375,2.15419459342957,531.0,0.831357777118683,0.0535190440714359,9.23006629943848,2.43075942993164,116.0,0.141539007425308,1752.07995605469,0.200000002980232,7.09303569793701,40.8293952941895,0.0,4.89977693557739,17.5267333984375,2.0,2.0,32.2849731445312,2.0,3.43097805976868,11.4904022216797,2.27854037284851,10.1321659088135,46.3916473388672,6.0,1.59817707538605,1.42005097866058,7.76786422729492,114.540000915527,47.460319519043,0.0,0.865180850028992,0.0,4.02204656600952,5.99651432037354,2.0,48.7376441955566,0.0,1.0,11.4985065460205,4.55765247344971,0.136082768440247,0.89188665151596,0.0,0.514551281929016,20.3136005401611,2.96308016777039,0.348461717367172,1.0
+InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,6.63520431518555,-0.0334065705537796,2.0200366973877,14.0,0.0533698499202728,-0.104831598699093,3.36596059799194,0.0,0.0,0.0,1242.86437988281,0.0,28.0,9.0,1440.42468261719,0.0,0.878658592700958,1.0,0.0234450977295637,1940.42651367188,0.0,0.0376148112118244,1891.31286621094,0.219821989536285,722.0,0.0,1431.74328613281,1.0,2.31900024414062,0.0,0.5,3.74314045906067,0.0,0.0,2.0,5.22519826889038,0.0,4.50879764556885,0.0,0.745965301990509,3.0,0.0,1.0,10.2063150405884,0.98060119152069,329.0,0.891273975372314,0.080686129629612,6.05005502700806,1.0947870016098,98.0,0.0878422856330872,747.030029296875,0.0,4.22307348251343,20.4944458007812,0.0,2.93416380882263,13.0791397094727,0.0,0.0,22.024450302124,0.0,1.98358881473541,9.343337059021,1.33353579044342,8.00826644897461,29.6612949371338,0.0,1.0,0.616896688938141,6.87450885772705,41.4599990844727,30.7133178710938,0.0,0.346557676792145,0.0,13.3375387191772,5.67401075363159,0.0,24.7133178710938,2.0,1.0,16.1034393310547,4.69510936737061,0.240950956940651,0.353662729263306,0.0,0.189789593219757,13.9591836929321,2.88429403305054,0.352613568305969,0.0
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,3.23966932296753,-0.0296673346310854,0.235702261328697,5.0,0.0430331490933895,-0.0110159926116467,2.0,0.0,0.0,1.0,423.320892333984,0.0,9.0,5.0,451.376800537109,0.0,0.5,0.0,0.000553774007130414,533.544982910156,0.0,8.55612524901517e-05,409.581604003906,0.16666667163372,88.0,0.0,192.192230224609,0.0,1.04044008255005,0.0,0.400000005960464,1.05473780632019,0.0,0.0,0.0,1.04044008255005,1.34123075008392,1.0,1.41421353816986,0.399440497159958,1.0,0.0,0.0,5.41131544113159,0.343092858791351,69.0,0.845238327980042,0.0320750139653683,3.03490781784058,0.266293674707413,40.0,0.0185185186564922,289.010009765625,0.0,2.08665704727173,9.77446937561035,0.0,1.28197705745697,6.69023466110229,1.0,1.0,9.33209228515625,0.0,0.731555283069611,4.30453062057495,0.417401641607285,3.6421070098877,11.6641836166382,1.0,0.0,0.129875838756561,2.59263896942139,20.2299995422363,9.66418361663818,0.0,0.0536005049943924,0.0,6.08364343643188,1.80083346366882,1.0,5.66418409347534,0.0,0.666666686534882,4.74510288238525,1.25044357776642,0.102062076330185,0.225324496626854,0.0,0.0800809487700462,7.11111116409302,0.451184451580048,0.0589255653321743,0.0
+InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,5.5,-0.39625871181488,5.1583833694458,6.0,0.200447961688042,0.155933603644371,2.08284020423889,0.0,0.0,2.0,1635.28662109375,4.0,44.0,1.0,2078.9736328125,1.51622176170349,1.71298611164093,2.0,-0.382040768861771,3283.14013671875,0.0,0.425308704376221,3314.45043945312,0.563091933727264,999.0,0.0,3050.47338867188,0.0,4.77183055877686,2.0,0.444444447755814,9.372727394104,0.0,0.0,2.0,13.8004693984985,0.908832609653473,21.3672943115234,2.4911732673645,2.01895928382874,5.0,0.162714943289757,0.0,12.4051551818848,3.26357293128967,371.0,0.766487956047058,0.263788491487503,7.66728591918945,3.96599912643433,138.0,0.357752442359924,1175.06005859375,0.25,6.22032785415649,27.6468143463135,1.44741547107697,5.1489052772522,15.7148141860962,0.0,1.0,30.3209190368652,2.0,4.142991065979,11.1858720779419,2.76151323318481,10.5820302963257,47.8661346435547,1.0,0.0,1.88165390491486,9.92727088928223,71.0599975585938,50.6418380737305,0.29264360666275,1.29783916473389,0.0,2.52726197242737,9.53385257720947,4.0,53.1858177185059,2.0,0.800000011920929,16.7302055358887,7.65975141525269,0.661460280418396,0.797630667686462,0.0,0.814444422721863,15.2702331542969,6.33019351959229,1.16455733776093,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.33333337306976,-0.09635528922081,0.0,0.0,0.0,0.031750425696373,,0.0,0.0,0.0,228.361831665039,0.0,0.0,0.0,194.132553100586,0.0,0.577350258827209,0.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,9.0,0.487032920122147,0.0,2.4432008266449,0.0,12.0,0.0,4.03000020980835,0.0,3.31373596191406,62.6835975646973,0.0,0.0,3.5773503780365,0.0,0.0,12.5561504364014,0.0,0.0,1.73205077648163,0.0,1.73205077648163,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,1.4578629732132,0.0,0.129209727048874,4.0,0.0,0.0,2.0
+InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,5.10416650772095,-0.300445646047592,1.18882620334625,0.0,0.0257944501936436,0.0971638187766075,3.02972650527954,0.0,1.0,3.0,792.083618164062,0.0,21.0,2.0,919.382995605469,0.0,1.41068363189697,2.0,0.115901544690132,1258.06823730469,0.0,-0.267196416854858,1075.89733886719,0.25,443.0,0.0,895.183959960938,3.0,2.56341147422791,0.0,0.5,3.68636012077332,0.0,0.0,2.0,4.55300283432007,0.0,3.95055055618286,0.0,0.555858373641968,2.0,0.0340206921100616,0.0,7.9040093421936,0.679596126079559,212.0,,0.0528985671699047,4.27371263504028,0.654629647731781,82.0,0.0679118558764458,385.089996337891,0.5,3.02979969978333,20.4833354949951,0.666666686534882,1.90440988540649,11.7067422866821,0.0,0.0,20.2667827606201,0.0,1.25967276096344,7.55855083465576,0.709517598152161,7.25475883483887,30.0068664550781,2.0,1.5,0.373302936553955,5.33819723129272,,26.1480922698975,0.117851130664349,0.167927950620651,0.536342144012451,1.0,4.48048782348633,1.0,23.4019985198975,0.0,1.0,3.99735641479492,3.06155180931091,0.20412415266037,0.355182588100433,0.0,0.464304894208908,12.4567470550537,2.23499155044556,0.446958005428314,0.0
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,2.34375,-0.336556941270828,0.0,0.0,0.0,0.242875069379807,2.66666674613953,0.0,0.0,0.0,111.335556030273,2.0,6.0,0.0,106.816329956055,0.5,1.20710682868958,1.0,-0.152551680803299,121.275115966797,0.25,0.0344540998339653,81.895637512207,0.0,44.0,0.0,14.3390026092529,0.0,1.70710682868958,0.0,0.5,1.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,0.538770139217377,0.0,0.0,0.0,4.89590072631836,0.248858496546745,34.0,0.578347682952881,0.0,2.30964756011963,0.0,28.0,0.0,183.039993286133,0.0,1.70556962490082,14.9738206863403,1.0,0.995433986186981,5.91421365737915,0.0,3.0,15.5487785339355,0.0,0.11185934394598,3.12132024765015,0.0,2.87132024765015,14.4773626327515,0.0,0.0,0.0,1.91421353816986,45.3400001525879,7.32836771011353,0.0,0.0,0.0,0.0,0.25,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.381244421005249,0.0456663854420185,0.423558920621872,7.0,0.0,0.0,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.33333337306976,-0.109680347144604,0.0,0.0,0.0,0.0365601144731045,,0.0,0.0,0.0,177.885971069336,0.0,0.0,0.0,151.20263671875,0.0,0.577350258827209,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,9.0,0.623540103435516,0.0,1.96396100521088,0.0,12.0,0.0,4.03000020980835,0.0,2.22692251205444,27.1382598876953,0.0,0.0,3.5773503780365,0.0,0.0,8.85521221160889,0.0,0.0,1.73205077648163,0.0,1.73205077648163,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.841697573661804,0.0,0.146240457892418,4.0,0.0,0.0,3.0
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,11.0769233703613,-0.0366798937320709,0.459787994623184,0.0,0.0,0.0339780114591122,11.0,1.0,0.0,8.0,615.350280761719,0.0,12.0,0.0,600.62890625,0.0,0.288675129413605,1.0,-0.0256960652768612,588.972717285156,0.0,-0.00233474373817444,529.642578125,0.0,435.0,0.0,458.259735107422,0.0,0.492799282073975,9.0,0.5,0.348461717367172,0.0,0.090909093618393,0.0,0.246399641036987,3.81913924217224,0.0,0.0,0.157735019922256,0.0,0.0,1.0,9.66663646697998,0.111535504460335,237.0,0.839914560317993,0.0,5.85312223434448,0.0788675099611282,52.0,0.0,1187.03002929688,0.0,3.93777942657471,15.4944448471069,0.0,2.47465872764587,10.6484184265137,0.0,2.0,14.2458248138428,0.0,1.51533627510071,6.80806064605713,0.946504533290863,4.77696895599365,14.0520219802856,2.0,0.0,0.58089143037796,3.24740028381348,32.6699981689453,12.9965543746948,0.0,0.348252266645432,1.0,13.1851243972778,1.83080685138702,0.0,10.6644620895386,0.0,1.0,0.0,1.16957592964172,0.0,0.141421362757683,0.0,0.0618683211505413,14.0,0.738626778125763,0.0,0.0
+InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,5.75,-0.452351659536362,4.49699115753174,4.0,0.352926284074783,0.0671673864126205,2.19809699058533,1.0,0.0,3.0,1848.38940429688,2.0,49.0,0.0,2383.8544921875,0.25,2.37026929855347,2.0,0.0280036497861147,3744.2587890625,0.0680413842201233,-0.126031562685966,4093.80590820312,0.983764111995697,1115.0,1.0,3598.466796875,1.0,6.40712785720825,2.0,0.444444447755814,11.5166835784912,0.0,0.142857149243355,7.0,18.1537322998047,0.854574024677277,16.2191200256348,5.13514757156372,2.75357437133789,0.0,0.143905058503151,0.0,13.2510347366333,4.53292608261108,356.0,0.665756344795227,0.58327841758728,7.63234901428223,6.02814149856567,142.0,0.980404198169708,1473.08996582031,0.458566069602966,6.44536304473877,29.3122978210449,1.31556057929993,5.30238199234009,17.3863868713379,1.0,2.0,30.4879398345947,0.0,4.19048261642456,11.3402767181396,3.11902236938477,11.0792541503906,47.2551765441895,3.0,0.0,2.11770963668823,10.0579414367676,147.880004882812,57.165340423584,0.206930264830589,1.3911064863205,0.333333343267441,0.25,8.63603973388672,3.0,56.5798225402832,0.0,0.800000011920929,6.89236164093018,7.38221883773804,1.08718776702881,1.10323464870453,0.0304290316998959,0.850003778934479,17.4156379699707,5.94660329818726,2.27339005470276,0.0
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,3.11111116409302,-0.0431623421609402,0.144337564706802,0.0,0.0,-0.00900765787810087,1.79999995231628,1.0,0.0,0.0,418.847747802734,0.0,7.0,0.0,436.269897460938,0.0,0.20412415266037,1.0,0.0120705673471093,484.657897949219,0.0,-0.0241726636886597,328.240112304688,0.0,64.0,0.0,97.3266677856445,0.0,0.492799282073975,4.0,0.400000005960464,0.594861328601837,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,0.182246178388596,0.0,0.0,1.0,5.35584735870361,0.280940115451813,60.0,0.535918354988098,0.136930644512177,3.7470805644989,0.315659642219543,34.0,0.0612372420728207,200.039993286133,0.0,2.87243008613586,15.6221981048584,0.0,2.04544568061829,5.81999111175537,0.0,0.0,12.585394859314,0.0,1.51918494701385,3.9318516254425,1.09478890895844,2.91228413581848,13.5577774047852,4.0,0.0,0.193185165524483,2.30209517478943,57.9700012207031,10.1100187301636,0.0,0.0500000007450581,1.0,3.30192732810974,1.59538793563843,0.0,5.77764797210693,0.0,0.666666686534882,0.0,1.10517168045044,0.102062076330185,0.100000001490116,0.0,0.0928518250584602,6.125,0.348461717367172,0.0721687823534012,
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.3950617313385,3.46944695195361e-18,0.222222223877907,0.0,0.857142865657806,-0.149364098906517,1.5625,0.0,0.0,6.0,1161.49096679688,0.0,21.0,0.0,1349.00231933594,0.0,1.15470051765442,0.0,-0.0746820494532585,1878.3134765625,0.0,-3.46944695195361e-18,1810.26770019531,0.666666686534882,174.0,0.0,871.111022949219,0.0,3.64273452758789,0.0,0.200000002980232,4.97606754302979,0.0,0.0,0.0,7.01965713500977,0.0,9.1254653930664,0.0,4.48108768463135,0.0,0.0,0.0,10.2674617767334,6.42127370834351,102.0,0.532800793647766,0.0370370373129845,5.92792224884033,9.34938430786133,60.0,0.251976311206818,192.059997558594,0.0,5.69027423858643,58.2765197753906,0.0,5.8567099571228,9.46410179138184,0.0,0.0,23.7104244232178,0.0,3.38137316703796,5.46410179138184,1.95223665237427,5.154700756073,41.4208488464355,0.0,0.0,0.998824298381805,4.97606754302979,0.0,90.6973724365234,0.0,0.28571429848671,0.0,0.0,2.87293410301208,6.0,69.986946105957,0.0,0.25,0.0,1.65868926048279,0.0370370373129845,1.30930733680725,0.0,0.298728197813034,10.0833330154419,0.829344630241394,0.222222223877907,6.0
+InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,19.0768928527832,-0.630253970623016,9.72194004058838,26.0,0.536275088787079,-0.0371072590351105,11.0048208236694,0.0,0.0,0.0,5283.80859375,2.0,114.0,10.0,6368.69580078125,0.142857149243355,8.67250442504883,10.0,-0.122197970747948,9619.6357421875,1.15470051765442,-0.0319770239293575,10575.486328125,2.47303819656372,18484.0,2.0,10090.6982421875,2.0,14.3786478042603,0.0,0.481481492519379,21.7000999450684,0.0,0.111111111938953,6.0,32.5541152954102,3.17064237594604,0.0,5.05966854095459,4.83128023147583,14.0,0.0,2.0,32.1336059570312,6.02508497238159,2704.0,0.694719076156616,0.125863581895828,19.4122619628906,7.38324213027954,334.0,0.273863315582275,5109.259765625,8.25507259368896,15.6637554168701,99.0624465942383,2.41305565834045,10.6432332992554,44.2749290466309,4.0,2.0,106.065574645996,0.0,7.37206745147705,27.8261032104492,5.23520517349243,29.3182983398438,133.952713012695,0.0,1.29482793807983,3.30561685562134,22.0939540863037,404.420013427734,148.746276855469,0.0,2.21138381958008,0.0,9.36526298522949,18.5755004882812,0.0,164.513732910156,2.0,0.928571403026581,37.7282447814941,15.7927083969116,0.33791571855545,2.8212103843689,0.129261121153831,1.54294872283936,49.4343185424805,11.3822622299194,0.897162735462189,0.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.63265311717987,-0.0846203714609146,0.0,0.0,0.0,0.0128357857465744,0.979591846466064,0.0,0.0,0.0,240.728927612305,0.0,2.0,0.0,249.101669311523,0.0,0.288675129413605,0.0,0.00833440199494362,279.905395507812,0.0,0.0,68.8050308227539,0.0,26.0,0.0,0.0,2.0,0.40824830532074,2.0,0.333333343267441,0.433012694120407,0.0,0.0,0.0,0.0,0.666666686534882,0.0,1.0,0.20412415266037,0.0,0.0721687823534012,0.0,3.99156379699707,0.216506347060204,29.0,0.598579823970795,0.0721687823534012,2.36180734634399,0.0,26.0,0.0,226.020004272461,0.0,1.62993609905243,6.71997594833374,0.0,1.02604758739471,4.40577745437622,0.0,1.0,6.66474103927612,0.0,0.649519026279449,2.8938467502594,0.144337564706802,2.38962864875793,8.02472877502441,4.0,0.5,0.0,1.64384686946869,25.7800006866455,2.0,0.144337564706802,0.0,0.0,1.0,1.12993609905243,1.0,0.0,0.0,0.5,1.0,0.288675129413605,0.144337564706802,0.144337564706802,0.0,0.126900359988213,4.16666650772095,0.0,0.0,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,4.16666650772095,-0.0320381671190262,0.0,0.0,0.0,0.0282179713249207,2.66666674613953,1.0,0.0,0.0,213.901000976562,0.0,6.0,0.0,201.253967285156,0.0,0.20412415266037,1.0,-0.0203725434839725,194.227340698242,0.0,-0.00507174944505095,154.646636962891,0.0,48.0,0.0,58.4854698181152,0.0,0.61237245798111,2.0,0.5,0.61237245798111,0.0,0.25,0.0,0.0,2.30940103530884,0.0,0.0,0.240824833512306,0.0,0.0,1.0,4.71688890457153,0.181649655103683,36.0,0.576482236385345,0.0,2.42924332618713,0.0,24.0,0.0,214.029998779297,0.0,1.22055470943451,8.49444484710693,0.0,0.845526337623596,5.69867038726807,0.0,2.0,7.24582433700562,0.0,0.339076846837997,3.34606528282166,0.0,2.09077024459839,7.21820688247681,4.0,0.0,0.0,1.73205077648163,32.6699981689453,6.99655437469482,0.0,0.0,1.0,0.5,0.866025388240814,0.0,3.66418385505676,0.0,1.0,0.0,0.0,0.0,0.100000001490116,0.0,0.0585289783775806,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.22222232818604,-0.0448405742645264,0.0,0.0,0.413265317678452,-0.0672608613967896,3.0,0.0,0.0,0.0,374.542022705078,0.0,4.0,0.0,360.666381835938,0.0,0.666666686534882,0.0,0.0448405742645264,356.131713867188,0.0,0.0,182.736328125,0.333333343267441,29.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,1.4578629732132,0.0,0.0,0.0,5.53557348251343,0.0,24.0,0.594177007675171,0.0,2.51778674125671,0.0,22.0,0.0,5.03999996185303,0.0,2.41960763931274,36.8510131835938,0.0,1.28571426868439,5.154700756073,0.0,0.0,12.8069496154785,2.0,0.0,2.64273452758789,0.0,2.48803377151489,29.2324562072754,0.0,0.0,0.0,1.33333337306976,0.0,34.8510131835938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.642857134342194,0.0,0.134521722793579,6.0,0.0,0.0,4.0
+InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,18.0926647186279,-0.420519858598709,6.96119689941406,27.0,0.401662617921829,0.0574276857078075,10.9936227798462,0.0,0.0,0.0,4515.97607421875,1.0,94.0,16.0,5351.654296875,0.0,6.67361116409302,7.0,0.0667069405317307,7820.77294921875,0.78147441148758,-0.0635540559887886,8203.173828125,1.69048857688904,15558.0,0.0,7567.369140625,1.0,11.4211730957031,0.0,0.482758611440659,15.9002923965454,0.0,0.234268993139267,2.0,22.8998527526855,6.36754894256592,17.0322761535645,5.8851318359375,4.13205909729004,14.0,0.0,3.0,29.9956893920898,4.94287729263306,2639.0,0.652306079864502,0.145334750413895,18.2410659790039,6.25816869735718,296.0,0.269423484802246,5059.169921875,4.263108253479,14.6299867630005,81.5679016113281,0.708947658538818,9.90606212615967,39.0010604858398,2.0,3.0,89.0658493041992,0.0,6.68479299545288,25.3850173950195,4.94550085067749,25.87473487854,113.970138549805,3.0,1.29482793807983,2.9638843536377,19.8502044677734,243.429992675781,120.709259033203,0.0,1.63562417030334,0.0,19.22975730896,15.802526473999,0.0,123.27668762207,2.0,0.933333337306976,40.2944183349609,13.6181535720825,0.413860529661179,2.44233775138855,0.094130240380764,0.904663622379303,43.5754089355469,10.1518077850342,0.846838653087616,0.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.296875,-0.398548871278763,0.291257828474045,0.0,0.0,0.249255999922752,3.515625,0.0,0.0,2.0,479.616424560547,3.0,13.0,0.0,520.124084472656,1.19055080413818,1.18972265720367,1.0,-0.252439826726913,660.572082519531,0.0,0.194190248847008,558.152465820312,0.0,202.0,0.0,429.277130126953,0.0,1.25592231750488,1.0,0.5,2.40841889381409,0.0,0.57235711812973,1.0,2.43677186965942,0.94494080543518,2.38110160827637,4.44007921218872,0.464261829853058,0.0,0.0,0.0,7.57215070724487,0.732688903808594,114.0,0.773905038833618,0.0226804614067078,4.05795669555664,0.645101487636566,56.0,0.0546201802790165,544.039978027344,0.0,2.92510581016541,15.0978765487671,0.825481832027435,1.58915197849274,9.13782787322998,0.0,3.0,14.3246440887451,1.0,1.2160941362381,5.57538747787476,0.584344267845154,5.41302490234375,20.9801425933838,5.0,0.0,0.368961304426193,3.0808801651001,44.7599983215332,14.9925518035889,0.0,0.0523368380963802,0.0,0.0,2.97274971008301,3.0,15.2093982696533,0.0,1.0,2.30940103530884,1.64266431331635,0.0680413842201233,0.414266437292099,0.0,0.582213878631592,10.0833330154419,1.33633148670197,0.184195280075073,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.72222232818604,-0.00756432581692934,0.0680413842201233,4.0,0.0481125228106976,0.000468422949779779,1.70414197444916,0.0,0.0,0.0,475.755249023438,0.0,10.0,3.0,513.632202148438,0.0,0.760079681873322,0.0,0.00116423820145428,646.986633300781,0.0,-0.0036170668900013,496.295166015625,0.16666667163372,84.0,1.0,175.91911315918,0.0,1.47827804088593,0.0,0.400000005960464,1.55802857875824,0.0,0.200000002980232,0.0,2.07593297958374,2.44948983192444,1.65096366405487,2.80396580696106,0.602670907974243,3.0,0.0,0.0,5.80940103530884,0.524786233901978,67.0,0.518728017807007,0.0240562614053488,3.02670907974243,0.638621687889099,42.0,0.0620014108717442,328.010009765625,0.0,2.36004233360291,9.35998821258545,0.0,1.43473982810974,6.85337114334106,0.0,2.0,9.16618537902832,0.0,0.759900152683258,4.19837713241577,0.524786233901978,3.87279200553894,12.3323707580566,2.0,0.0,0.148059085011482,2.86036610603333,26.0200004577637,10.498556137085,0.0,0.0138888889923692,0.0,1.65096366405487,1.81676292419434,0.0,4.33237028121948,0.0,0.666666686534882,5.85380077362061,1.33160018920898,0.0680413842201233,0.394337564706802,0.0,0.0171017944812775,7.11111116409302,0.504473328590393,0.20412415266037,0.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,6.69421482086182,-0.0820218622684479,0.0833333358168602,0.0,0.0,-0.132803082466125,5.28925609588623,1.0,0.0,1.0,366.863006591797,0.0,11.0,0.0,375.336242675781,0.0,0.492799282073975,1.0,0.080247737467289,406.310699462891,0.0,-0.0187280792742968,362.278961181641,0.0,176.0,0.0,290.172515869141,0.0,0.921654641628265,4.0,0.428571432828903,1.09341299533844,0.0,0.0,0.0,1.17466759681702,0.0,0.0,0.0,0.284740597009659,0.0,0.0,1.0,6.05009365081787,0.283994674682617,105.0,0.595635116100311,0.0,3.22218060493469,0.211227580904961,42.0,0.0,374.059997558594,1.16253924369812,2.05428457260132,14.8178520202637,0.0,1.10583126544952,8.69023418426514,3.0,0.0,12.2421007156372,0.0,0.581884324550629,5.23991203308105,0.269578874111176,3.8120710849762,13.5465745925903,4.0,0.0,0.0865333676338196,2.70689940452576,93.3600006103516,14.3762331008911,0.0,0.0129099441692233,1.0,2.40685200691223,1.63259243965149,1.0,13.1549510955811,0.0,0.75,2.14913988113403,1.04337978363037,0.0,0.229099437594414,0.0,0.345785915851593,11.0,0.402368932962418,0.0,
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,4.0,-0.241093024611473,0.0,0.0,0.0,0.153912678360939,4.0,0.0,0.0,0.0,156.442977905273,1.0,2.0,0.0,131.628326416016,0.0,0.0,0.0,-0.0687064453959465,94.4086608886719,0.0,0.0152375204488635,58.8737564086914,0.0,20.0,0.0,22.8639373779297,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.09024858474731,0.0,24.0,0.627651691436768,0.0,2.18091773986816,0.0,14.0,0.0,44.0299987792969,0.0,0.858777821063995,21.1999759674072,0.0,0.462910056114197,4.12132024765015,0.0,0.0,8.56765842437744,0.0,0.262445330619812,2.41421365737915,0.0,1.35355341434479,8.86397171020508,0.0,0.0,0.0,0.70710676908493,9.22999954223633,5.90347480773926,0.0,0.0,0.0,0.5,0.353553384542465,0.0,8.71275329589844,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.28129854798317,5.0,0.0,0.0,2.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,6.69421482086182,-0.188027054071426,0.0833333358168602,0.0,0.0141421351581812,0.112496584653854,4.44444465637207,1.0,0.0,0.0,377.940277099609,0.0,12.0,0.0,384.403167724609,0.0,0.402368932962418,1.0,-0.0670111775398254,420.789245605469,0.0,-0.105968192219734,404.566558837891,0.117851130664349,172.0,0.0,312.366851806641,0.0,1.06903564929962,3.0,0.428571432828903,1.49162459373474,0.0,0.0,1.0,1.38388347625732,0.965489387512207,0.0,0.333333343267441,0.225358620285988,0.0,0.0,2.0,6.2656364440918,0.234326258301735,103.0,0.708052039146423,0.0,3.20918464660645,0.170290693640709,42.0,0.0,331.059997558594,0.646330416202545,1.70274019241333,14.4033708572388,0.0,0.94076257944107,8.69023418426514,2.0,1.0,12.2423791885376,0.0,0.495105147361755,5.25674867630005,0.192866832017899,3.72296214103699,14.017219543457,4.0,0.333333343267441,0.0640766695141792,2.73259806632996,85.4899978637695,15.2938442230225,0.0,0.0158113874495029,1.41421353816986,1.10520946979523,1.95284569263458,0.0,14.708324432373,0.0,0.75,1.31037068367004,0.925528645515442,0.0,0.115432038903236,0.0,0.305188626050949,11.0,0.284517794847488,0.0,0.0
+InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,7.08692455291748,-0.0405459180474281,1.79964232444763,12.0,2.12901735305786,-0.182170793414116,3.2544379234314,0.0,0.0,0.0,3610.58837890625,1.0,46.0,0.0,4289.15673828125,0.0,2.19666647911072,0.0,-0.0133869862183928,6266.685546875,0.0,0.0755528509616852,6869.4404296875,1.20315861701965,1096.0,0.0,5245.12451171875,0.0,6.86149024963379,0.0,0.5,9.97192478179932,0.0,0.0,0.0,14.8875532150269,0.0,22.3797340393066,0.0,11.1241140365601,12.0,0.0,0.0,26.0478591918945,17.7992458343506,368.0,0.834596693515778,0.03125,13.2280530929565,25.9881248474121,122.0,0.319626659154892,70.1100006103516,0.0,11.8301153182983,456.355377197266,0.0,14.5842199325562,17.6353092193604,0.0,0.0,81.1909408569336,0.0,7.79506397247314,10.5899991989136,4.34945487976074,10.1545791625977,151.381881713867,0.0,0.0,2.70060682296753,9.88047313690186,9.22999954223633,537.89453125,0.0,1.34049153327942,0.0,0.0,6.56309461593628,0.0,493.314270019531,0.0,1.0,0.0,4.59918737411499,0.0740740746259689,2.55701327323914,0.0,0.318356186151505,19.3263893127441,3.18065547943115,0.422748655080795,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,7.11111116409302,-0.100357033312321,0.246399641036987,0.0,0.0,-0.127072513103485,7.0,0.0,0.0,1.0,301.804840087891,0.0,8.0,0.0,293.374176025391,0.0,0.288675129413605,2.0,0.0137762976810336,282.123168945312,0.0,0.0797282829880714,235.188873291016,0.0,153.0,0.0,177.470901489258,1.0,0.492799282073975,4.0,0.5,0.348461717367172,0.0,0.0,1.0,0.246399641036987,0.0,0.0,0.0,0.0719958618283272,0.0,0.0,1.0,5.53935098648071,0.0414556711912155,109.0,0.80750834941864,0.0,2.98719310760498,0.0254543796181679,36.0,0.0,271.049987792969,0.543690204620361,1.70863246917725,13.0433835983276,0.0,0.906039774417877,7.81999111175537,1.0,0.0,10.7162055969238,1.0,0.445021569728851,4.80806064605713,0.216836333274841,3.3627552986145,11.0482978820801,3.0,0.25,0.0975546464323997,2.24740028381348,78.7600021362305,10.3244895935059,0.0,0.0353217720985413,0.0,2.94168281555176,1.12370014190674,0.0,7.57763814926147,0.0,1.0,1.59054148197174,0.669575989246368,0.0,0.0645497217774391,0.0,0.35296893119812,10.0,0.378354996442795,0.0,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.79289960861206,-0.606948912143707,0.0,0.0,0.0,0.545852959156036,4.44444465637207,0.0,0.0,0.0,341.682891845703,3.0,12.0,0.0,340.519897460938,1.5,1.33502495288849,1.0,-0.253500878810883,375.244720458984,0.176776692271233,-0.153742998838425,310.168304443359,0.0,168.0,0.0,243.106704711914,0.0,2.12078189849854,0.0,0.5,1.92951393127441,0.0,0.25,1.0,1.3216780424118,0.5,0.0,0.400000005960464,0.504617691040039,0.0,0.0,0.0,7.6492862701416,0.386088639497757,94.0,0.729863286018372,0.0,3.57076072692871,0.272350877523422,46.0,0.0,179.070007324219,0.0,2.79270768165588,35.1737976074219,1.5,1.21125984191895,8.90577697753906,0.0,2.0,24.6407566070557,2.0,0.517270445823669,5.03782272338867,0.284269422292709,4.45028877258301,34.3316535949707,0.0,0.0,0.146458253264427,3.03234791755676,54.5699996948242,22.4316387176514,0.0,0.0,0.0,0.0,1.24069023132324,0.0,22.2203903198242,1.0,1.0,1.0,0.901047587394714,0.0,0.553819298744202,0.0186432246118784,0.62253075838089,11.0,0.40824830532074,0.0,2.0
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,4.16666650772095,-0.059879194945097,0.0,0.0,0.0,-0.0158050321042538,3.83999991416931,1.0,0.0,0.0,181.283050537109,0.0,5.0,0.0,171.201019287109,0.0,0.288675129413605,1.0,0.0271127112209797,163.016357421875,0.0,-0.0589582063257694,112.257606506348,0.0,50.0,0.0,54.1669654846191,0.0,0.492799282073975,2.0,0.400000005960464,0.40824830532074,0.0,0.0,0.0,0.20412415266037,0.81649661064148,0.0,0.0,0.157735019922256,0.0,0.0,1.0,4.16410255432129,0.085546188056469,45.0,0.530952453613281,0.0,1.96224331855774,0.0182574186474085,24.0,0.0,154.039993286133,0.200000002980232,1.18651235103607,9.26891422271729,0.0,0.562991499900818,5.69867038726807,1.0,1.0,7.57791662216187,0.0,0.185546189546585,3.30806040763855,0.0182574186474085,2.30209517478943,7.38411378860474,2.0,0.0,0.0,1.47839784622192,52.9000015258789,6.38383531570435,0.0,0.0,1.0,1.0,0.696923434734344,0.0,4.21764993667603,0.0,0.666666686534882,0.0,0.20412415266037,0.0,0.141421362757683,0.0,0.158046767115593,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,-0.0332078598439693,0.0,1.0,0.0,0.0113530382514,4.0,0.0,0.0,0.0,206.063125610352,0.0,2.0,0.0,174.897933959961,0.0,0.0,0.0,-0.0365978591144085,125.042137145996,0.0,0.0198230687528849,74.689338684082,0.0,20.0,0.0,28.1061096191406,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,24.0,0.922166585922241,0.0,2.19801902770996,0.0,14.0,0.0,44.0200004577637,0.0,1.0765768289566,20.4255065917969,0.0,0.534522473812103,4.12132024765015,0.0,0.0,7.90347480773926,1.0,0.303045749664307,2.41421365737915,0.0,1.35355341434479,6.90347480773926,1.0,0.0,0.0,0.70710676908493,0.0,5.90347480773926,0.0,0.0,0.0,2.38110160827637,0.353553384542465,0.0,8.71275329589844,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763,5.0,0.0,0.0,2.0
+InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,6.66666650772095,-0.214857488870621,0.955023646354675,8.0,0.0748741030693054,-0.00435157911852002,4.42361116409302,0.0,0.0,0.0,940.775756835938,1.0,21.0,4.0,1042.34143066406,0.0,1.20719146728516,2.0,0.0099865747615695,1326.396484375,0.0,-0.125790327787399,1277.05493164062,0.232307806611061,479.0,0.0,1006.46496582031,0.0,2.33566164970398,0.0,0.5,3.09955525398254,0.0,0.0,3.0,3.64803600311279,1.22089838981628,3.71151256561279,0.962657153606415,0.932685673236847,2.0,0.0,0.0,10.0226707458496,1.08678328990936,236.0,0.88913494348526,0.0277777779847383,5.12492561340332,1.02071511745453,74.0,0.0252291187644005,385.049987792969,0.814325273036957,3.74247550964355,62.3559684753418,0.381571412086487,2.40836000442505,12.1293916702271,1.0,1.0,23.3131351470947,1.0,1.47898554801941,7.54091262817383,0.741328060626984,6.65500354766846,35.0723724365234,0.0,0.0,0.363948464393616,4.95308971405029,63.5999984741211,42.4919700622559,0.0,0.215779185295105,0.0,3.83851957321167,3.54509949684143,0.0,47.0218544006348,1.0,1.0,10.4897899627686,2.34703993797302,0.0833333358168602,0.538583755493164,0.0,0.501053929328918,14.0625,1.4365941286087,0.107038088142872,0.0
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,6.125,-0.0429956614971161,0.0,2.0,0.0,0.0416407063603401,4.5,1.0,0.0,0.0,344.421539306641,0.0,8.0,0.0,334.064422607422,0.0,0.20412415266037,1.0,-0.0338809154927731,333.302703857422,0.0,0.000680255121551454,293.166076660156,0.0,102.0,0.0,216.948318481445,0.0,0.492799282073975,2.0,0.5,0.679412364959717,0.0,0.16666667163372,0.0,0.492799282073975,3.18108296394348,0.0,0.0,0.156294882297516,0.0,0.0,1.0,5.28580331802368,0.162123441696167,70.0,0.841713070869446,0.0,2.64802289009094,0.0804737880825996,32.0,0.0,252.029998779297,0.0,1.53059780597687,10.4944448471069,0.0,0.795167148113251,7.11288404464722,0.0,0.0,9.24582481384277,2.0,0.439246505498886,4.34606504440308,0.152549713850021,2.85162401199341,9.21820735931396,2.0,0.0,0.0372678004205227,1.9711971282959,32.6699981689453,9.32892513275146,0.0,0.0,1.0,2.94168281555176,1.3690824508667,0.0,7.99655437469482,2.0,1.0,0.0,0.696923434734344,0.0,0.100000001490116,0.0,0.0672189965844154,9.0,0.144337564706802,0.0,
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,3.9375,-0.0514361634850502,0.0,0.0,0.0,-0.0150112127885222,5.0,1.0,0.0,1.0,245.543685913086,0.0,6.0,0.0,239.752548217773,0.0,0.696923434734344,1.0,0.0180034972727299,251.288970947266,0.0,-0.0496573746204376,170.74543762207,0.0,71.0,0.0,119.114356994629,0.0,0.6910440325737,1.0,0.400000005960464,0.902368903160095,0.0,0.25,0.0,0.666666686534882,1.0,0.0,1.15470051765442,0.221034348011017,0.0,0.0,1.0,5.03434610366821,0.269662320613861,54.0,0.719614148139954,0.0,2.38981294631958,0.099662408232689,30.0,0.0,233.039993286133,0.200000002980232,1.77089428901672,10.2689142227173,0.0,0.667832374572754,6.56891393661499,1.0,2.0,8.5779161453247,0.0,0.41572168469429,3.66390252113342,0.048240453004837,3.14296913146973,9.71620559692383,2.0,0.0,0.0,1.57069683074951,52.9000015258789,7.55002069473267,0.0,0.0,1.0,0.0,0.971404492855072,1.0,6.38383531570435,0.0,0.666666686534882,1.0,0.333333343267441,0.0,0.323995530605316,0.0,0.148202463984489,8.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,3.40828394889832,-0.223497062921524,0.144337564706802,0.0,0.0129099441692233,0.220686107873917,1.99111115932465,1.0,0.0,1.0,350.185882568359,0.0,12.0,0.0,385.669128417969,0.0,0.6910440325737,2.0,-0.232845887541771,484.277954101562,0.0,0.0812979564070702,388.949584960938,0.117851130664349,116.0,0.0,171.336288452148,0.0,1.40924251079559,2.0,0.5,1.94750583171844,0.0,0.0,2.0,2.06838130950928,0.0,0.5,0.0,0.292250484228134,0.0,0.0,2.0,5.01956462860107,0.281288683414459,84.0,0.671822369098663,0.025000000372529,2.65090656280518,0.250691950321198,46.0,0.032566886395216,135.059997558594,0.655185341835022,1.76539707183838,13.4033708572388,0.0,1.09128057956696,7.56047773361206,1.0,0.0,12.2423791885376,1.0,0.601315200328827,4.73638200759888,0.336528807878494,4.06383609771729,16.5706844329834,1.0,0.333333343267441,0.104134857654572,3.13352584838867,82.3300018310547,15.40456199646,0.0,0.0136930635198951,1.41421353816986,1.0,2.33458280563354,0.0,10.4862394332886,0.0,1.0,2.14913988113403,1.39430165290833,0.0680413842201233,0.182246178388596,0.0,0.327274858951569,8.10000038146973,0.830066502094269,0.184195280075073,0.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.02422142028809,-0.227284252643585,0.59160703420639,6.0,0.0456435456871986,0.191924899816513,3.70370364189148,1.0,0.0,0.0,706.278747558594,0.0,15.0,4.0,765.173095703125,0.0,1.0618349313736,1.0,-0.0961920469999313,946.469360351562,0.0,-0.00862500723451376,801.541137695312,0.235702261328697,268.0,0.0,540.240295410156,1.0,1.99129748344421,0.0,0.5,1.60202610492706,0.0,0.5,1.0,2.31512570381165,1.46059346199036,0.965489387512207,1.56827390193939,0.673308968544006,2.0,0.0,0.0,8.29875659942627,0.459647655487061,157.0,0.731638610363007,0.0277777779847383,4.21047210693359,0.55603301525116,60.0,0.0453859269618988,420.040008544922,0.0,3.26790857315063,22.2071990966797,0.0,1.75364923477173,9.8449354171753,0.0,2.0,16.1147556304932,0.0,0.89448881149292,6.09222412109375,0.660433828830719,5.5829005241394,22.7027645111084,0.0,0.0,0.272253513336182,3.97861790657043,32.3400001525879,20.730676651001,0.0,0.112152680754662,0.5,3.30192732810974,2.36276650428772,0.0,13.1144771575928,0.0,1.0,6.29469060897827,2.03083920478821,0.0833333358168602,0.541565895080566,0.0,0.261200189590454,11.0769233703613,1.00364136695862,0.142258897423744,1.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,-0.0697282329201698,0.0,0.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,6.0,0.617235898971558,0.0,1.60356748104095,0.0,6.0,0.0,10.0200004577637,0.0,0.909137308597565,18.4255065917969,0.0,0.0,2.70710682868958,0.0,0.0,5.90347480773926,0.0,0.0,1.41421353816986,0.0,0.70710676908493,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,3.0,0.0,0.0,2.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,7.43801641464233,-0.34615957736969,0.811367690563202,0.0,0.0,0.136004030704498,12.25,1.0,0.0,4.0,496.886291503906,0.0,16.0,0.0,522.906555175781,0.0,3.32544445991516,1.0,0.00148752145469189,610.826477050781,0.70710676908493,-0.1936144977808,533.881530761719,0.0,638.0,0.0,474.558898925781,0.0,1.99279928207397,6.0,0.5,2.15552163124084,0.0,0.0,0.0,1.41644966602325,0.0,0.0,0.0,0.396531909704208,0.0,0.0,1.0,8.81310272216797,0.386255383491516,250.0,0.816820621490479,0.0,4.85602998733521,0.248388692736626,76.0,0.0,512.090026855469,0.0,3.47277474403381,27.5067100524902,0.0,1.86842572689056,13.5270977020264,0.0,0.0,20.736536026001,0.0,1.11748695373535,7.63895845413208,0.577647268772125,8.18005084991455,35.7211837768555,4.0,0.0,0.370777666568756,3.65564846992493,32.6699981689453,20.8196353912354,0.0,0.178276523947716,1.0,6.12046384811401,2.39472055435181,0.0,19.8196353912354,0.0,1.0,0.0,1.39384686946869,0.0,0.457040697336197,0.0381801761686802,0.571073532104492,17.0,1.18459379673004,0.0,0.0
+InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,9.33333301544189,-0.5117227435112,2.2660276889801,10.0,0.0582068078219891,0.0887652561068535,4.75,0.0,0.0,0.0,1240.69995117188,2.0,34.0,6.0,1438.11962890625,0.142857149243355,1.0,2.0,0.190553590655327,1963.3369140625,0.0,-0.331035315990448,2071.6337890625,0.25,1119.0,0.0,1742.03283691406,0.0,2.83955383300781,0.0,0.461538463830948,4.52105855941772,0.0,0.111111111938953,0.0,6.01738595962524,2.94648861885071,5.26933193206787,2.7623987197876,0.935856699943542,6.0,0.0,2.0,11.9915218353271,1.18002331256866,436.0,0.808949291706085,0.0481125228106976,6.25348806381226,1.25627017021179,106.0,0.0652146935462952,763.059997558594,0.0769230797886848,4.17943716049194,25.8178520202637,0.565685451030731,3.02496814727783,15.9493827819824,0.0,2.0,25.6572933197021,0.0,1.99745404720306,10.72740650177,1.32508969306946,8.58043003082275,33.100040435791,0.0,0.111111111938953,0.720633685588837,7.39518117904663,77.3199996948242,37.7642250061035,0.0,0.410250902175903,0.0,7.4118709564209,6.08401489257812,0.0,35.9856605529785,0.0,0.857142865657806,16.784143447876,4.89532232284546,0.136082768440247,0.413617253303528,0.0,0.773589551448822,18.3402652740479,3.27899479866028,0.271017521619797,0.0
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,5.32544374465942,-0.429035246372223,1.35123538970947,0.0,0.111196331679821,0.161953657865524,2.55999994277954,1.0,0.0,3.0,907.697875976562,1.0,27.0,0.0,1070.31323242188,0.0,1.34810972213745,0.0,-0.234380409121513,1516.79711914062,0.0,0.157591789960861,1430.97229003906,0.437684178352356,496.0,0.0,1107.89123535156,2.0,3.43322372436523,2.0,0.444444447755814,5.33153676986694,0.0,0.0,1.0,7.08817863464355,0.0,5.9316611289978,0.0,1.15856325626373,0.0,0.0453609228134155,0.0,8.94528102874756,1.46273601055145,240.0,0.766772925853729,0.115754850208759,5.19533109664917,1.59013366699219,88.0,0.145443856716156,884.090026855469,1.24381601810455,3.9709734916687,22.3122978210449,1.24080646038055,2.87000226974487,12.5769853591919,4.0,0.0,21.3220348358154,0.0,1.90305685997009,8.04091262817383,1.16443407535553,7.34548091888428,32.283260345459,2.0,0.5,0.610032260417938,6.39535140991211,141.300003051758,35.1358375549316,0.078567422926426,0.29176852107048,1.0,0.200000002980232,5.02612113952637,5.0,29.1673641204834,0.0,0.800000011920929,4.27112150192261,3.58379697799683,0.326092690229416,0.55485999584198,0.0,0.764472544193268,13.4320983886719,2.41229176521301,0.601661562919617,0.0
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,3.59999990463257,-0.0850270092487335,0.300789654254913,0.0,0.210818514227867,-0.0320557951927185,1.9753086566925,2.0,0.0,2.0,572.942687988281,0.0,15.0,0.0,638.022399902344,0.0,0.867978751659393,1.0,0.0512915141880512,841.944946289062,0.0,-0.0342541374266148,739.411865234375,0.272165536880493,148.0,0.0,361.030700683594,0.0,2.11262774467468,2.0,0.333333343267441,2.67232036590576,0.333333343267441,0.908560276031494,0.0,3.43565249443054,2.0800838470459,0.5,3.30192732810974,1.40452194213867,0.0,0.0,1.0,7.31880331039429,1.58225953578949,99.0,0.426047027111053,0.0333333350718021,3.94983816146851,1.71770644187927,52.0,0.114907123148441,566.039978027344,0.0,3.31675934791565,12.8544330596924,0.0,2.45592308044434,8.43072128295898,0.0,3.0,12.7443799972534,0.0,1.44320571422577,5.14706563949585,0.770496428012848,4.55936288833618,16.8829479217529,4.0,0.0,0.393541038036346,3.78272390365601,35.9099998474121,16.6889133453369,0.0,0.0960515365004539,1.0,0.5,2.47126626968384,2.0,10.5227279663086,0.0,0.5,2.30940103530884,1.70471298694611,0.0555555559694767,0.614219546318054,0.0,0.157453954219818,9.09090900421143,0.922798097133636,0.205950379371643,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,3.06122446060181,0.00733331497758627,0.0,0.0,0.0304290316998959,-0.0232067629694939,2.66666674613953,0.0,1.0,2.0,190.334350585938,0.0,6.0,0.0,181.968902587891,0.0,0.569035589694977,2.0,-0.0162322614341974,185.762710571289,0.0,-0.000612844189163297,131.272186279297,0.235702261328697,46.0,0.0,33.8701324462891,0.0,1.27614235877991,1.0,0.5,0.70710676908493,0.0,0.333333343267441,0.0,0.235702261328697,1.41421353816986,0.0,1.41421353816986,0.40510755777359,0.0,0.0,0.0,4.54816722869873,0.179500222206116,36.0,0.603263437747955,0.0,2.31605267524719,0.0304290316998959,26.0,0.0,183.029998779297,0.5,1.54262375831604,8.90892601013184,0.0,0.950712203979492,5.86180734634399,0.0,2.0,7.27311706542969,0.0,0.149071201682091,3.18073916435242,0.0,2.62954902648926,8.77102375030518,2.0,0.0,0.0,1.78202176094055,34.1399993896484,7.49455308914185,0.0,0.0,0.0,0.0,0.471404522657394,1.0,2.66418385505676,0.0,1.0,1.0,0.0,0.0,0.225607335567474,0.0,0.0654371082782745,7.0,0.0,0.0,0.0
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,8.39273357391357,-0.116292379796505,2.73833060264587,12.0,0.10667135566473,-0.0413804799318314,3.81944441795349,2.0,0.0,3.0,1599.06652832031,0.0,37.0,10.0,1895.3642578125,0.0,1.07653844356537,2.0,-0.0513858273625374,2687.67358398438,0.0,0.0550832636654377,2815.28833007812,0.433583050966263,1109.0,0.0,2709.72338867188,0.0,3.24205446243286,3.0,0.400000005960464,6.18063640594482,1.0,0.0,2.0,9.50682735443115,2.13182950019836,4.68954133987427,0.913967549800873,1.10123932361603,2.0,0.0288675129413605,0.0,13.1830968856812,1.6854362487793,380.0,0.703860342502594,0.137000188231468,8.01674842834473,2.15956854820251,118.0,0.149133294820786,1519.0400390625,0.25,5.66599464416504,25.268913269043,0.0,4.06157636642456,16.2338409423828,0.0,1.0,26.6889133453369,2.0,2.87698173522949,11.236382484436,2.0102436542511,9.47519779205322,37.4329681396484,1.0,0.0,1.13316130638123,8.28871440887451,40.6199989318848,41.7613372802734,0.0641500279307365,0.694051146507263,0.0,17.9505424499512,7.2416205406189,1.0,42.7606887817383,0.0,0.666666686534882,18.2539119720459,5.93089008331299,0.451859205961227,0.456542521715164,0.0,0.333959251642227,17.8111991882324,3.83419013023376,0.63146436214447,0.0
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,6.95749998092651,-0.21822714805603,3.75248956680298,14.0,0.190074488520622,0.0759906694293022,3.02140307426453,0.0,0.0,0.0,1788.55285644531,1.0,44.0,12.0,2205.14819335938,0.0,1.80543994903564,1.0,-0.0209609065204859,3354.70263671875,0.0680413842201233,0.00423676846548915,3632.486328125,0.611773610115051,1164.0,0.0,3387.58374023438,0.0,4.69902896881104,0.0,0.5,8.4784049987793,0.0,0.0,1.0,13.1987810134888,0.0,6.37087631225586,0.0,1.69828367233276,6.0,0.0255155190825462,0.0,12.6391267776489,2.65164566040039,394.0,0.688110589981079,0.148728296160698,7.52967071533203,3.36120462417603,134.0,0.193665519356728,1129.0400390625,0.348119169473648,5.71003770828247,27.0978755950928,0.721124768257141,4.31972551345825,16.7338409423828,2.0,0.0,28.6604595184326,1.0,3.20492029190063,11.6090278625488,2.32557106018066,10.7621765136719,43.763298034668,0.0,0.0,1.33225119113922,9.4680528640747,66.7600021362305,48.317195892334,0.0680413842201233,0.825172066688538,0.0,17.0366878509521,8.2356071472168,0.0,47.9851036071777,0.0,1.0,25.5196952819824,7.29465103149414,0.492833852767944,0.717335224151611,0.0255155190825462,0.378451496362686,17.4156379699707,5.15149354934692,0.861536383628845,0.0
+InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,5.76000022888184,-0.223808884620667,1.42817711830139,0.0,0.0239986199885607,-0.0849646776914597,3.48444437980652,1.0,1.0,4.0,1015.96612548828,0.0,20.0,3.0,1167.32690429688,0.0,1.44570577144623,2.0,0.246934324502945,1578.62353515625,0.0,-0.225437447428703,1215.4697265625,0.25,564.0,0.0,1168.18774414062,1.0,2.53411293029785,0.0,0.5,3.46912670135498,0.125,0.5,0.0,3.8432080745697,0.917132139205933,2.52506470680237,1.54438960552216,0.755916893482208,4.0,0.113077633082867,0.0,10.0231809616089,1.11664545536041,270.0,,0.111281804740429,5.58108901977539,0.981002986431122,86.0,0.113859154284,512.080017089844,0.5,4.29722547531128,26.89111328125,0.666666686534882,2.59458684921265,12.4138488769531,0.0,2.0,24.4677867889404,0.0,1.97146368026733,8.05855083465576,1.03400409221649,7.64593553543091,35.2422065734863,2.0,0.5,0.621705710887909,5.50974941253662,115.360000610352,28.0728435516357,0.235702261328697,0.378707021474838,1.24957597255707,1.31037068367004,4.50890254974365,0.0,30.5556964874268,0.0,1.0,5.69378614425659,2.92683410644531,0.287457466125488,0.573985159397125,0.0,0.438662737607956,13.4320983886719,2.2708842754364,0.464041620492935,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,1.25,-0.140153273940086,0.0,0.0,0.0,0.0391573421657085,0.75,0.0,0.0,2.0,157.472045898438,1.0,2.0,0.0,167.345428466797,0.0,0.577350258827209,1.0,-0.0263363141566515,151.358871459961,0.0,-0.00891087669879198,45.2725982666016,0.0,28.0,0.0,16.9022789001465,0.0,0.666666686534882,1.0,0.5,0.666666686534882,0.0,0.0,1.0,0.0,0.5,0.5,1.15470051765442,0.234708055853844,0.0,0.117354027926922,0.0,3.60095357894897,0.136082768440247,34.0,0.568383038043976,0.0340206921100616,1.98310256004333,0.0,28.0,0.0,114.019996643066,0.0,1.5046010017395,7.54893827438354,0.5,0.786754488945007,4.56891393661499,0.0,1.0,6.99627590179443,1.0,0.36615389585495,2.78769373893738,0.0,2.6817479133606,7.77074480056763,1.0,0.0,0.0,1.60947573184967,26.2999992370605,2.33209204673767,0.333333343267441,0.0,0.0,0.0,1.13807117938995,1.0,1.33209192752838,0.0,1.0,2.0,0.0,0.16666667163372,0.225592225790024,0.0,0.272486239671707,4.16666650772095,0.0,0.0,0.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,5.76000022888184,-0.055811945348978,0.0,2.0,0.0,-0.0336085706949234,5.53086423873901,1.0,0.0,0.0,362.443756103516,0.0,9.0,0.0,361.171722412109,0.0,0.61237245798111,2.0,0.0163557380437851,386.356079101562,0.0,-0.057588666677475,325.592193603516,0.0,134.0,0.0,270.526062011719,0.0,0.702015101909637,2.0,0.5,1.05889523029327,0.0,0.16666667163372,1.0,1.03240871429443,2.2941734790802,0.0,0.894427180290222,0.213109582662582,0.0,0.0,1.0,5.90959453582764,0.258598446846008,81.0,0.527490973472595,0.0,2.88920378684998,0.165027290582657,38.0,0.0,271.040008544922,0.200000002980232,1.91947746276855,12.2689142227173,0.0,0.860496282577515,7.98312759399414,0.0,1.0,10.5779161453247,1.0,0.532797813415527,4.70190715789795,0.200768440961838,3.69249796867371,11.8823909759521,3.0,0.0,0.0642774477601051,2.0790114402771,49.7400016784668,10.8823909759521,0.0,0.0,1.0,1.65096366405487,1.56355690956116,0.0,10.8821125030518,1.0,1.0,1.31037068367004,0.891010880470276,0.0,0.244337573647499,0.0,0.199586123228073,10.0,0.235702261328697,0.0,
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,6.43787002563477,-0.246210396289825,1.26126754283905,1.0,0.0419318825006485,-0.0121598290279508,3.75,0.0,1.0,6.0,885.028503417969,0.0,22.0,5.0,1019.95385742188,0.200000002980232,1.34020686149597,2.0,0.0113497218117118,1369.98657226562,0.0,-0.0880708992481232,1149.09899902344,0.370790809392929,630.0,0.0,1116.689453125,0.0,2.81996774673462,0.0,0.444444447755814,3.73039531707764,0.0,0.0,2.0,4.50892114639282,0.0,4.11402320861816,0.0,0.611194312572479,3.0,0.0733043998479843,0.0,8.99152183532715,0.706646740436554,270.0,,0.0544982254505157,4.8538122177124,0.619822919368744,90.0,0.0521887913346291,423.070007324219,0.595275402069092,3.31703281402588,22.592321395874,1.26253235340118,2.12089276313782,13.1209554672241,1.0,0.0,22.0997619628906,1.0,1.34816884994507,8.5753870010376,0.670200765132904,7.87128496170044,31.2025985717773,2.0,0.0,0.358190029859543,5.99172973632812,116.180000305176,26.5383224487305,0.262188702821732,0.177748247981071,0.0,4.75505018234253,4.71259737014771,0.0,27.8153190612793,1.0,0.800000011920929,10.751633644104,3.03443813323975,0.234708055853844,0.345009863376617,0.0,0.514703989028931,14.4099721908569,2.0730562210083,0.339345902204514,0.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,5.77777767181396,-0.0553907789289951,0.550363481044769,5.0,0.124845199286938,-0.0133043779060245,3.27272725105286,1.0,0.0,2.0,723.63330078125,0.0,19.0,5.0,799.903076171875,0.0,0.787269115447998,1.0,0.0253563448786736,1012.77600097656,0.0,-0.0583226270973682,967.39306640625,0.343418926000595,311.0,0.0,710.018310546875,0.0,2.3139021396637,0.0,0.5,2.98285889625549,0.0,0.333333343267441,0.0,3.63384199142456,1.91445350646973,2.38110160827637,2.62074136734009,0.989852368831635,1.0,0.0,1.0,8.29134082794189,0.968090653419495,168.0,0.784730315208435,0.0320750139653683,4.45622777938843,0.976773977279663,64.0,0.0185185186564922,602.039978027344,0.200000002980232,3.25144290924072,16.268913269043,0.0,2.31623077392578,10.5520420074463,1.0,2.0,15.5779161453247,0.0,1.20743954181671,6.66390228271484,0.681578278541565,5.50185585021973,19.8823909759521,1.0,0.0,0.283227741718292,4.76426362991333,52.9000015258789,21.7124824523926,0.0,0.14213827252388,1.0,6.08364343643188,2.97924709320068,2.0,17.7124824523926,0.0,1.0,5.88526725769043,1.93728148937225,0.102062076330185,0.435301899909973,0.0,0.149289771914482,12.0714282989502,0.896182656288147,0.0589255653321743,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,0.00162364356219769,0.54997193813324,5.0,0.086066298186779,-0.00144386710599065,2.47933888435364,0.0,2.0,0.0,529.473999023438,0.0,19.0,3.0,603.23193359375,0.0,1.13128232955933,4.0,0.00485660415142775,803.134460449219,0.0,-0.084684431552887,762.645141601562,0.429300367832184,234.0,0.0,485.518005371094,0.0,2.51677393913269,0.0,0.5,3.77983808517456,0.25,0.0,0.0,4.35032272338867,0.908560276031494,2.38110160827637,1.88988161087036,0.710035920143127,3.0,0.0,0.0,6.75947093963623,0.826527535915375,119.0,0.704401254653931,0.0240562614053488,3.42152738571167,0.74670273065567,62.0,0.0455728359520435,205.059997558594,1.44224953651428,2.43548393249512,16.8178520202637,0.0,1.67000353336334,10.0080718994141,0.0,1.0,15.5462341308594,0.0,1.0071976184845,6.03658103942871,0.484665840864182,5.60576343536377,21.5420475006104,1.0,0.0,0.183000296354294,4.13821697235107,68.2799987792969,22.6538467407227,0.0,0.07236647605896,0.0,2.38110160827637,3.31346035003662,0.0,20.6774616241455,0.0,1.0,4.58575630187988,1.93341875076294,0.0680413842201233,0.328635036945343,0.0,0.113428935408592,11.0769233703613,1.08348917961121,0.146608799695969,0.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,2.34375,-0.00502963690087199,0.0,6.0,0.0,-0.00247410940937698,1.5,,,0.0,300.981719970703,,5.0,5.0,311.011962890625,0.0,0.288675129413605,,-0.000180991701199673,344.347229003906,0.0,-6.7234004745842e-06,205.845489501953,0.0,42.0,1.0,34.5240516662598,,0.40824830532074,0.0,0.25,0.433012694120407,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.111111111938953,1.0,0.0,,3.96410155296326,0.096225045621395,45.0,0.48710572719574,0.0320750139653683,2.19935870170593,0.0740740746259689,30.0,0.0185185186564922,154.009994506836,0.0,1.41068363189697,7.35998821258545,0.0,0.799572467803955,5.11288404464722,,0.0,7.16618537902832,0.0,0.453038930892944,3.3938467502594,0.256600111722946,2.74318218231201,8.33237075805664,0.0,0.0,0.0370370373129845,1.89384686946869,26.0200004577637,5.33237028121948,0.0,0.0,0.0,6.08364343643188,1.30671286582947,0.0,1.16618525981903,0.0,0.333333343267441,3.04182171821594,0.901047587394714,0.102062076330185,0.096225045621395,0.0,0.0153829231858253,5.14285707473755,0.20412415266037,0.102062076330185,
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,7.85204076766968,-0.52638852596283,1.62145793437958,6.0,0.0263523142784834,0.47345107793808,4.76470565795898,1.0,0.0,0.0,1106.587890625,3.0,26.0,5.0,1254.04626464844,1.5,1.46423423290253,0.0,-0.378824293613434,1661.89782714844,0.176776692271233,0.213353931903839,1510.95178222656,0.0833333358168602,876.0,0.0,1443.50720214844,2.0,2.63327765464783,3.0,0.454545468091965,4.59542989730835,0.0,0.16666667163372,0.0,4.79465436935425,2.46817970275879,0.333333343267441,0.63245552778244,1.77220225334167,1.0,0.0456435456871986,0.0,13.3237657546997,2.76216554641724,352.0,0.81029486656189,0.0735306888818741,9.11863040924072,2.30330276489258,98.0,0.0750136449933052,1301.07995605469,0.0,6.98641395568848,35.1815376281738,0.0,5.09321546554565,14.4244394302368,0.0,2.0,36.3778915405273,0.0,3.88431334495544,9.66594505310059,1.76038193702698,8.35203170776367,46.0511436462402,4.0,0.5,1.07954955101013,6.38686609268188,69.3899993896484,41.8908805847168,0.117851130664349,0.621914625167847,1.41421353816986,7.14792346954346,5.5659065246582,1.0,42.8579940795898,0.0,0.833333313465118,5.09195375442505,3.55050802230835,0.253436774015427,1.1253889799118,0.111803397536278,0.564009070396423,16.3718814849854,2.33011746406555,0.244929805397987,0.0
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,5.10416650772095,-0.286281794309616,1.19570577144623,6.0,0.0,-0.177387833595276,3.76923084259033,0.0,0.0,2.0,714.406616210938,4.0,17.0,4.0,814.649597167969,1.17598414421082,0.81649661064148,0.0,0.11322183907032,889.694152832031,0.0,0.119487747550011,830.741027832031,0.0,509.0,0.0,705.812133789062,0.0,1.10172760486603,4.0,0.5,1.40824830532074,0.0,0.0,0.0,1.83155286312103,0.0,1.53261888027191,0.0,0.33905890583992,2.0,0.0,0.0,8.92552185058594,0.359042286872864,280.0,0.988411009311676,0.0758903026580811,5.48871374130249,0.391287118196487,84.0,0.0782360136508942,784.039978027344,0.0,4.00755071640015,19.0978755950928,0.0,2.14869022369385,10.7946825027466,0.0,0.0,20.6567363739014,0.0,1.22457730770111,7.89897966384888,0.797466158866882,6.94010877609253,20.6567363739014,4.0,0.0,0.427195847034454,4.67423439025879,43.5200004577637,20.5414905548096,0.0,0.23789669573307,0.0,7.43807697296143,3.44684481620789,2.0,17.1028366088867,0.0,1.0,10.8086843490601,2.67354035377502,0.25,0.371785014867783,0.0,0.666455984115601,11.1111106872559,1.79911375045776,0.353553384542465,0.0
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,5.77777767181396,-0.209602192044258,0.70243114233017,0.0,0.0263523142784834,0.154275611042976,3.96000003814697,0.0,1.0,0.0,745.854064941406,0.0,15.0,0.0,829.302612304688,0.0,0.992799282073975,2.0,-0.178969472646713,1041.14135742188,0.0,0.152727723121643,783.014221191406,0.16666667163372,340.0,0.0,673.388610839844,2.0,1.76964461803436,1.0,0.444444447755814,2.23134541511536,0.0,0.0,3.0,2.29900169372559,0.755928933620453,1.19055080413818,0.635903894901276,0.62237012386322,0.0,0.079056940972805,1.0,8.11455249786377,0.679357886314392,190.0,0.528542637825012,0.0748838111758232,4.55452919006348,0.499705821275711,64.0,0.0663094148039818,347.079986572266,0.650697648525238,3.1928083896637,23.89111328125,0.0,2.06448912620544,10.5520420074463,1.0,1.0,19.9418907165527,2.0,1.3185099363327,6.63022899627686,0.591188848018646,5.8127236366272,29.7742938995361,2.0,1.19055080413818,0.329299509525299,4.0417742729187,131.570007324219,24.4680519104004,0.117851130664349,0.137019068002701,0.721124768257141,0.16666667163372,3.11289405822754,0.0,22.2126979827881,1.0,0.800000011920929,2.22550916671753,1.78974807262421,0.151374712586403,0.382312327623367,0.0,0.306486457586288,12.0714282989502,1.25572001934052,0.232307806611061,0.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,8.31999969482422,-0.600496709346771,0.375,0.0,0.0,0.420245885848999,7.03999996185303,0.0,0.0,0.0,473.231994628906,3.0,15.0,0.0,463.309326171875,1.5,0.926776707172394,1.0,-0.0550851002335548,486.859802246094,0.176776692271233,-0.495197027921677,494.750061035156,0.0,343.0,0.0,508.587005615234,0.0,1.43566012382507,6.0,0.5,2.03033018112183,0.0,0.0,0.0,2.18566012382507,0.0,0.0,0.0,0.290619105100632,0.0,0.0,0.0,9.94847011566162,0.3820461332798,153.0,0.726197719573975,0.0,5.86736965179443,0.454724550247192,56.0,0.0,443.079986572266,0.0,3.56560683250427,45.8865509033203,1.5,1.8172310590744,10.8639612197876,0.0,0.0,29.5924949645996,0.0,1.13718342781067,6.6819806098938,0.808054089546204,5.12132024765015,31.2348213195801,6.0,0.0,0.352955520153046,3.40165042877197,54.5699996948242,31.5213031768799,0.0,0.190254852175713,0.0,4.17312145233154,2.18566012382507,0.0,37.8250007629395,0.0,1.0,0.0,1.81066012382507,0.0,0.182665541768074,0.0186432246118784,0.72691822052002,14.0,0.717830061912537,0.0,3.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.222222223877907,-0.0908664390444756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.9687728881836,1.0,0.0,0.0,43.8190040588379,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.8224618434906,0.0,6.0,0.484106153249741,0.0,1.07735025882721,0.0,12.0,0.0,43.0099983215332,0.0,0.61237245798111,3.77446913719177,0.0,0.0,2.12132024765015,0.0,0.0,3.66418385505676,0.0,0.0,1.5,0.0,1.06066012382507,0.0,2.0,0.0,0.0,0.0,12.5299997329712,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.181732878088951,1.33333337306976,0.0,0.0,0.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,5.0,-0.0777033120393753,0.0,1.0,0.0,0.0275007374584675,5.33333349227905,0.0,0.0,0.0,248.743774414062,0.0,3.0,0.0,215.699356079102,0.0,0.0,0.0,-0.00359480432234704,169.27311706543,0.0,-0.000386507163057104,122.012886047363,0.0,35.0,0.0,74.9450073242188,0.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.0,4.16352224349976,0.0,38.0,0.45751953125,0.0,1.96870362758636,0.0,18.0,0.0,70.0199966430664,0.0,0.903224468231201,12.4877414703369,0.0,0.414035707712173,4.8284273147583,0.0,0.0,7.00215578079224,1.0,0.176353126764297,2.91421365737915,0.079056940972805,1.70710682868958,6.27964925765991,1.0,0.0,0.0,0.95710676908493,44.4500007629395,4.83597040176392,0.0,0.0,0.0,1.65096366405487,0.5,0.0,3.66978526115417,1.0,0.666666686534882,0.0,0.25,0.0,0.0,0.0,0.10820547491312,6.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,10.7448015213013,-0.116567030549049,3.2804319858551,18.0,0.144504502415657,0.00232036551460624,6.75,0.0,2.0,0.0,2021.43090820312,0.0,47.0,11.0,2369.26123046875,0.0,3.19487428665161,6.0,-0.116598188877106,3345.28002929688,0.288675129413605,-0.033052921295166,3422.28100585938,0.783269762992859,2579.0,0.0,3185.31860351562,2.0,5.32076215744019,0.0,0.466666668653488,7.57592582702637,0.25,0.0,0.0,10.6086912155151,0.0,5.76800155639648,0.0,1.58587408065796,7.0,0.0,0.0,15.5090932846069,1.94636559486389,724.0,0.818422377109528,0.0801875367760658,9.09359264373779,2.2173900604248,156.0,0.0944978967308998,1246.11999511719,3.40521645545959,6.7988429069519,42.9889869689941,0.0,4.48233270645142,21.8885402679443,1.0,0.0,44.5499572753906,0.0,3.01777005195618,14.1468858718872,2.0588219165802,13.8722171783447,57.5307807922363,0.0,0.200000002980232,1.09027087688446,10.0990676879883,155.089996337891,59.4565315246582,0.0,0.655505359172821,0.679617702960968,12.0717220306396,8.17313480377197,0.0,60.392936706543,0.0,0.875,19.1076068878174,6.82468318939209,0.23814482986927,0.944983303546906,0.0323152802884579,0.396994560956955,24.638671875,4.68100070953369,0.329094469547272,0.0
\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index 7700861..966f1be 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -12,11 +12,11 @@
   
   "FHM": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/83",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/87",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/96",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/6265",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/6453",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7082",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/6376",
     "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/115"
   },
   
@@ -24,34 +24,34 @@
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
     "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
     "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/99",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/112",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/109",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/6571",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/6714",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7083",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/107",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/90",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/3409"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/6656",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/11580"
   },
 
   "MOU": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
     "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
     "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/97",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/102",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/108",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/7048",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/7052",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7085",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/103",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/2273"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/7050",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/12944"
   },
 
   "LOAEL": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/98",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/114",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/110",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/6811",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/6974",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7084",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/111",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/92",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/1582"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/6916",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/11582"
   }
 
 }